REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xj7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLQPPPQQLI VQNKTIDLPA VYQLNGGEEA NPHAVKVLKE LLSGKQSSKK DATA SEQUENCE GMLISIGEKG DKSVRKYSRQ IPDHKEGYYL SVNEKEIVLA GNDERGTYYA DATA SEQUENCE LQTFAQLLKD GKLPEVEIKD YPSVRYRGVV EGFYGTPWSH QARLSQLKFY DATA SEQUENCE GKNKMNTYIY GPKDDPYHSA PNWRLPYPDK EAAQLQELVA VANENEVDFV DATA SEQUENCE WAIHPGQDIK WNKEDRDLLL AKFEKMYQLG VRSFAVFFDD ISGEGTNPQK DATA SEQUENCE QAELLNYIDE KFAQVKPDIN QLVMCPTEYN KSWSNPNGNY LTTLGDKLNP DATA SEQUENCE SIQIMWTGDR VISDITRDGI SWINERIKRP AYIWWNFPVS DYVRDHLLLG DATA SEQUENCE PVYGNDTTIA KEMSGFVTNP MEHAESSKIA IYSVASYAWN PAKYDTWQTW DATA SEQUENCE KDAIRTILPS AAEELECFAM HNSDLGPNGH GYRREESMDI QPAAERFLKA DATA SEQUENCE FKEGXNYDKA DFETLQYTFE RMKESADILL MNTENKPLIV EITPWVHQFK DATA SEQUENCE LTAEMGEEVL KMVEXRNESY FLRKYNHVKA LQQQMFYIDQ TSNQNPYQPG DATA SEQUENCE VKTATRVIKP LIDRTFATVV KFFNQKFNAH LDATTDYMPH KMXXXXXXXX DATA SEQUENCE XXPLQVKANR VLISPXXXXX XXXXXXXVEI ELDAIYPGEN IQIXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLSAG LQKAPVKFVX XXXXXXXXXX DATA SEQUENCE XXXXXFVLTI EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.020 0.000 1.055 4 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 L N 4.243 125.451 121.223 -0.025 0.000 2.362 5 L HA 0.690 5.032 4.340 0.002 0.000 0.275 5 L C -0.631 176.193 176.870 -0.075 0.000 0.998 5 L CA -0.696 54.110 54.840 -0.056 0.000 0.820 5 L CB 2.020 44.045 42.059 -0.057 0.000 1.270 5 L HN 0.520 nan 8.230 nan 0.000 0.415 6 Q N 3.221 122.941 119.800 -0.133 0.000 2.290 6 Q HA 0.438 4.779 4.340 0.002 0.000 0.269 6 Q C -2.545 173.216 176.000 -0.398 0.000 1.016 6 Q CA -1.809 53.859 55.803 -0.225 0.000 0.754 6 Q CB 2.749 31.372 28.738 -0.192 0.000 1.247 6 Q HN 0.255 nan 8.270 nan 0.000 0.451 7 P HA 0.160 nan 4.420 nan 0.000 0.272 7 P C -2.445 174.724 177.300 -0.218 0.000 1.223 7 P CA -1.169 61.737 63.100 -0.323 0.000 0.784 7 P CB 0.063 31.497 31.700 -0.443 0.000 0.923 8 P HA 0.185 nan 4.420 nan 0.000 0.271 8 P C -2.597 174.721 177.300 0.030 0.000 1.220 8 P CA -1.467 61.622 63.100 -0.019 0.000 0.768 8 P CB -0.486 31.222 31.700 0.012 0.000 0.848 9 P HA 0.083 nan 4.420 nan 0.000 0.272 9 P C 1.368 178.660 177.300 -0.014 0.000 1.223 9 P CA -0.048 63.087 63.100 0.060 0.000 0.784 9 P CB 0.362 32.074 31.700 0.020 0.000 0.923 10 Q N 0.517 120.240 119.800 -0.128 0.000 2.096 10 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 10 Q C 0.595 176.519 176.000 -0.126 0.000 0.982 10 Q CA 1.671 57.321 55.803 -0.257 0.000 0.850 10 Q CB 0.035 28.374 28.738 -0.664 0.000 0.901 10 Q HN 0.580 nan 8.270 nan 0.000 0.422 11 Q N -0.295 119.453 119.800 -0.087 0.000 2.315 11 Q HA 0.510 4.851 4.340 0.002 0.000 0.273 11 Q C -2.036 173.961 176.000 -0.006 0.000 1.053 11 Q CA -0.526 55.262 55.803 -0.026 0.000 0.817 11 Q CB 1.669 30.411 28.738 0.006 0.000 1.326 11 Q HN 0.110 nan 8.270 nan 0.000 0.423 12 L N 4.780 126.006 121.223 0.006 0.000 2.438 12 L HA 0.636 4.977 4.340 0.002 0.000 0.270 12 L C -2.069 174.814 176.870 0.022 0.000 0.972 12 L CA -0.244 54.605 54.840 0.015 0.000 0.831 12 L CB 1.825 43.888 42.059 0.008 0.000 1.273 12 L HN 0.701 nan 8.230 nan 0.000 0.405 13 I N 5.872 126.461 120.570 0.031 0.000 2.410 13 I HA 0.472 4.643 4.170 0.002 0.000 0.286 13 I C -0.785 175.348 176.117 0.026 0.000 1.009 13 I CA -0.947 60.372 61.300 0.031 0.000 1.111 13 I CB 1.964 39.990 38.000 0.044 0.000 1.262 13 I HN 0.457 nan 8.210 nan 0.000 0.443 14 V N 6.960 126.886 119.914 0.018 0.000 2.435 14 V HA 0.421 4.543 4.120 0.002 0.000 0.290 14 V C -0.011 176.091 176.094 0.014 0.000 1.030 14 V CA -0.318 61.990 62.300 0.013 0.000 0.881 14 V CB 1.698 33.524 31.823 0.006 0.000 0.983 14 V HN 0.646 nan 8.190 nan 0.000 0.445 15 Q N 3.951 123.759 119.800 0.014 0.000 2.272 15 Q HA 0.396 4.737 4.340 0.002 0.000 0.192 15 Q C -0.373 175.632 176.000 0.008 0.000 1.059 15 Q CA -0.330 55.482 55.803 0.014 0.000 1.084 15 Q CB 0.342 29.090 28.738 0.017 0.000 1.139 15 Q HN 0.775 nan 8.270 nan 0.000 0.593 16 N N 0.143 118.848 118.700 0.008 0.000 2.458 16 N HA 0.170 4.911 4.740 0.002 0.000 0.274 16 N C -0.909 174.604 175.510 0.004 0.000 1.242 16 N CA 0.065 53.118 53.050 0.005 0.000 0.904 16 N CB 0.633 39.123 38.487 0.005 0.000 1.206 16 N HN 0.174 nan 8.380 nan 0.000 0.510 17 K N -0.225 120.178 120.400 0.005 0.000 2.267 17 K HA 0.571 4.892 4.320 0.002 0.000 0.246 17 K C -0.296 176.304 176.600 0.000 0.000 0.954 17 K CA -0.684 55.606 56.287 0.005 0.000 0.824 17 K CB 1.921 34.427 32.500 0.010 0.000 1.167 17 K HN 0.060 nan 8.250 nan 0.000 0.431 18 T N -1.054 113.499 114.554 -0.002 0.000 2.876 18 T HA 0.645 4.996 4.350 0.002 0.000 0.289 18 T C -0.386 174.313 174.700 -0.003 0.000 1.014 18 T CA -0.788 61.307 62.100 -0.007 0.000 0.986 18 T CB 0.973 69.832 68.868 -0.015 0.000 1.021 18 T HN 0.299 nan 8.240 nan 0.000 0.458 19 I N 1.843 122.411 120.570 -0.005 0.000 2.474 19 I HA 0.355 4.526 4.170 0.002 0.000 0.294 19 I C -0.570 175.545 176.117 -0.004 0.000 1.005 19 I CA -0.646 60.657 61.300 0.004 0.000 1.113 19 I CB 1.817 39.826 38.000 0.015 0.000 1.289 19 I HN 0.620 nan 8.210 nan 0.000 0.436 20 D N 5.441 125.843 120.400 0.004 0.000 2.383 20 D HA 0.146 4.787 4.640 0.002 0.000 0.252 20 D C -0.145 176.162 176.300 0.011 0.000 1.166 20 D CA -0.336 53.665 54.000 0.002 0.000 0.879 20 D CB 0.955 41.760 40.800 0.009 0.000 1.164 20 D HN 0.213 nan 8.370 nan 0.000 0.462 21 L N 5.876 127.098 121.223 -0.003 0.000 2.700 21 L HA 0.059 4.400 4.340 0.002 0.000 0.276 21 L C -1.954 174.934 176.870 0.030 0.000 1.200 21 L CA -0.559 54.288 54.840 0.012 0.000 0.951 21 L CB -0.246 41.801 42.059 -0.020 0.000 1.226 21 L HN 0.241 nan 8.230 nan 0.000 0.489 22 P HA 0.038 nan 4.420 nan 0.000 0.268 22 P C 0.129 177.491 177.300 0.103 0.000 1.204 22 P CA 0.164 63.313 63.100 0.081 0.000 0.768 22 P CB 0.888 32.659 31.700 0.120 0.000 0.842 23 A N 4.476 127.348 122.820 0.087 0.000 1.842 23 A HA -0.080 4.242 4.320 0.002 0.000 0.217 23 A C 0.946 178.620 177.584 0.150 0.000 1.206 23 A CA 1.572 53.665 52.037 0.093 0.000 0.630 23 A CB -1.126 17.909 19.000 0.059 0.000 0.839 23 A HN 0.471 nan 8.150 nan 0.000 0.447 24 V N -0.142 119.845 119.914 0.120 0.000 2.481 24 V HA 0.521 4.643 4.120 0.002 0.000 0.286 24 V C -0.509 175.685 176.094 0.167 0.000 1.042 24 V CA -0.352 62.005 62.300 0.096 0.000 0.928 24 V CB 0.517 32.354 31.823 0.024 0.000 0.986 24 V HN 0.592 nan 8.190 nan 0.000 0.462 25 Y N 1.648 121.957 120.300 0.015 0.000 2.479 25 Y HA 0.648 5.199 4.550 0.002 0.000 0.338 25 Y C -0.635 175.272 175.900 0.011 0.000 1.055 25 Y CA -1.311 56.798 58.100 0.015 0.000 1.023 25 Y CB 1.532 40.002 38.460 0.017 0.000 1.287 25 Y HN 0.690 nan 8.280 nan 0.000 0.447 26 Q N 4.730 124.545 119.800 0.024 0.000 2.314 26 Q HA 0.546 4.887 4.340 0.002 0.000 0.259 26 Q C -1.969 174.101 176.000 0.118 0.000 0.951 26 Q CA -0.939 54.848 55.803 -0.028 0.000 0.909 26 Q CB 1.908 30.641 28.738 -0.009 0.000 1.236 26 Q HN 0.888 nan 8.270 nan 0.000 0.444 27 L N 3.970 125.265 121.223 0.120 0.000 2.289 27 L HA 0.456 4.798 4.340 0.002 0.000 0.285 27 L C -1.154 175.766 176.870 0.084 0.000 1.049 27 L CA -0.011 54.933 54.840 0.173 0.000 0.804 27 L CB 1.469 43.678 42.059 0.250 0.000 1.195 27 L HN 0.885 nan 8.230 nan 0.000 0.428 28 N N 3.776 122.517 118.700 0.069 0.000 2.448 28 N HA 0.480 5.221 4.740 0.002 0.000 0.279 28 N C 0.250 175.786 175.510 0.043 0.000 1.025 28 N CA 0.410 53.491 53.050 0.052 0.000 0.898 28 N CB 1.559 40.082 38.487 0.060 0.000 1.303 28 N HN 0.901 nan 8.380 nan 0.000 0.495 29 G N 2.182 111.004 108.800 0.036 0.000 2.184 29 G HA2 -0.203 3.758 3.960 0.002 0.000 0.206 29 G HA3 -0.203 3.758 3.960 0.002 0.000 0.206 29 G C 0.831 175.742 174.900 0.019 0.000 0.995 29 G CA 0.114 45.231 45.100 0.029 0.000 0.651 29 G HN 0.720 nan 8.290 nan 0.000 0.511 30 G N 0.059 108.873 108.800 0.023 0.000 2.534 30 G HA2 0.163 4.124 3.960 0.002 0.000 0.217 30 G HA3 0.163 4.124 3.960 0.002 0.000 0.217 30 G C 1.179 176.087 174.900 0.013 0.000 1.128 30 G CA 1.264 46.375 45.100 0.019 0.000 0.784 30 G HN 0.494 nan 8.290 nan 0.000 0.542 31 E N -0.002 120.205 120.200 0.012 0.000 2.442 31 E HA 0.044 4.396 4.350 0.002 0.000 0.195 31 E C 1.461 178.061 176.600 0.000 0.000 1.030 31 E CA 0.311 56.715 56.400 0.006 0.000 0.869 31 E CB 0.464 30.168 29.700 0.008 0.000 0.857 31 E HN 0.542 nan 8.360 nan 0.000 0.505 32 E N -0.179 120.022 120.200 0.002 0.000 2.508 32 E HA 0.187 4.538 4.350 0.002 0.000 0.217 32 E C 0.175 176.772 176.600 -0.006 0.000 0.896 32 E CA -0.147 56.253 56.400 -0.001 0.000 1.118 32 E CB 1.058 30.762 29.700 0.007 0.000 1.133 32 E HN 0.005 nan 8.360 nan 0.000 0.526 33 A N 1.496 124.313 122.820 -0.006 0.000 2.287 33 A HA 0.213 4.535 4.320 0.002 0.000 0.273 33 A C 0.249 177.814 177.584 -0.031 0.000 1.091 33 A CA -0.471 51.560 52.037 -0.010 0.000 0.817 33 A CB 0.314 19.311 19.000 -0.004 0.000 1.069 33 A HN 0.104 nan 8.150 nan 0.000 0.492 34 N N 0.898 119.574 118.700 -0.039 0.000 2.236 34 N HA -0.027 4.714 4.740 0.002 0.000 0.274 34 N C -1.833 173.627 175.510 -0.083 0.000 1.339 34 N CA -0.936 52.062 53.050 -0.085 0.000 0.845 34 N CB 0.573 39.028 38.487 -0.053 0.000 1.091 34 N HN 0.167 nan 8.380 nan 0.000 0.489 35 P HA -0.092 nan 4.420 nan 0.000 0.217 35 P C 0.567 177.877 177.300 0.017 0.000 1.150 35 P CA 1.389 64.436 63.100 -0.088 0.000 0.832 35 P CB 0.043 31.663 31.700 -0.133 0.000 0.787 36 H N -0.657 118.428 119.070 0.026 0.000 2.319 36 H HA -0.095 4.462 4.556 0.002 0.000 0.299 36 H C 1.988 177.430 175.328 0.190 0.000 1.092 36 H CA 0.963 57.051 56.048 0.068 0.000 1.302 36 H CB -0.436 29.286 29.762 -0.068 0.000 1.373 36 H HN 0.082 nan 8.280 nan 0.000 0.497 37 A N 0.790 123.789 122.820 0.298 0.000 1.898 37 A HA -0.122 4.199 4.320 0.002 0.000 0.216 37 A C 2.621 180.249 177.584 0.073 0.000 1.181 37 A CA 1.398 53.550 52.037 0.192 0.000 0.620 37 A CB -0.749 18.317 19.000 0.109 0.000 0.819 37 A HN 0.199 nan 8.150 nan 0.000 0.442 38 V N 0.342 120.288 119.914 0.054 0.000 2.233 38 V HA -0.332 3.789 4.120 0.002 0.000 0.247 38 V C 2.468 178.585 176.094 0.038 0.000 1.050 38 V CA 2.431 64.746 62.300 0.024 0.000 1.010 38 V CB -0.823 31.012 31.823 0.020 0.000 0.637 38 V HN 0.576 nan 8.190 nan 0.000 0.444 39 K N -0.173 120.269 120.400 0.070 0.000 2.032 39 K HA -0.251 4.070 4.320 0.002 0.000 0.218 39 K C 2.074 178.709 176.600 0.058 0.000 1.054 39 K CA 2.332 58.663 56.287 0.073 0.000 0.941 39 K CB -0.505 32.057 32.500 0.105 0.000 0.720 39 K HN 0.376 nan 8.250 nan 0.000 0.449 40 V N 1.470 121.425 119.914 0.069 0.000 2.282 40 V HA -0.279 3.842 4.120 0.002 0.000 0.249 40 V C 2.297 178.400 176.094 0.016 0.000 1.057 40 V CA 1.916 64.235 62.300 0.033 0.000 1.032 40 V CB -0.514 31.305 31.823 -0.006 0.000 0.645 40 V HN 0.372 nan 8.190 nan 0.000 0.447 41 L N -0.048 121.173 121.223 -0.004 0.000 2.056 41 L HA -0.103 4.239 4.340 0.002 0.000 0.207 41 L C 2.352 179.202 176.870 -0.032 0.000 1.078 41 L CA 1.921 56.739 54.840 -0.036 0.000 0.749 41 L CB -0.603 41.392 42.059 -0.107 0.000 0.901 41 L HN 0.174 nan 8.230 nan 0.000 0.433 42 K N -0.422 119.972 120.400 -0.010 0.000 2.103 42 K HA -0.125 4.196 4.320 0.002 0.000 0.204 42 K C 1.988 178.595 176.600 0.012 0.000 1.052 42 K CA 1.428 57.718 56.287 0.004 0.000 0.945 42 K CB -0.126 32.397 32.500 0.038 0.000 0.722 42 K HN 0.413 nan 8.250 nan 0.000 0.443 43 E N 0.999 121.209 120.200 0.017 0.000 2.097 43 E HA -0.197 4.154 4.350 0.002 0.000 0.196 43 E C 1.896 178.500 176.600 0.007 0.000 1.000 43 E CA 1.111 57.520 56.400 0.015 0.000 0.804 43 E CB -0.100 29.610 29.700 0.016 0.000 0.740 43 E HN 0.222 nan 8.360 nan 0.000 0.454 44 L N 0.216 121.445 121.223 0.009 0.000 2.131 44 L HA -0.161 4.180 4.340 0.002 0.000 0.210 44 L C 1.929 178.792 176.870 -0.011 0.000 1.092 44 L CA 0.749 55.595 54.840 0.009 0.000 0.759 44 L CB -0.138 41.963 42.059 0.071 0.000 0.903 44 L HN 0.167 nan 8.230 nan 0.000 0.435 45 L N -0.769 120.430 121.223 -0.039 0.000 2.611 45 L HA 0.104 4.446 4.340 0.002 0.000 0.229 45 L C 1.080 177.956 176.870 0.009 0.000 1.137 45 L CA -0.434 54.356 54.840 -0.083 0.000 0.901 45 L CB -0.287 41.592 42.059 -0.300 0.000 1.098 45 L HN 0.146 nan 8.230 nan 0.000 0.456 46 S N -0.065 115.647 115.700 0.020 0.000 2.558 46 S HA 0.399 4.870 4.470 0.002 0.000 0.288 46 S C 1.326 175.948 174.600 0.037 0.000 1.318 46 S CA 0.089 58.312 58.200 0.038 0.000 1.056 46 S CB 1.254 64.469 63.200 0.025 0.000 0.853 46 S HN 0.515 nan 8.310 nan 0.000 0.505 47 G N 1.819 110.648 108.800 0.048 0.000 2.527 47 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 47 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 47 G C -0.080 174.862 174.900 0.070 0.000 1.177 47 G CA -0.025 45.102 45.100 0.044 0.000 0.695 47 G HN 0.742 nan 8.290 nan 0.000 0.517 48 K N 1.603 122.064 120.400 0.102 0.000 2.202 48 K HA 0.477 4.798 4.320 0.002 0.000 0.264 48 K C 0.251 177.003 176.600 0.253 0.000 1.010 48 K CA -0.293 56.101 56.287 0.179 0.000 0.940 48 K CB 1.034 33.648 32.500 0.190 0.000 0.983 48 K HN 0.602 nan 8.250 nan 0.000 0.475 49 Q N 0.527 120.445 119.800 0.197 0.000 2.245 49 Q HA 0.223 4.564 4.340 0.002 0.000 0.256 49 Q C -0.798 175.039 176.000 -0.272 0.000 0.942 49 Q CA -0.320 55.504 55.803 0.035 0.000 0.896 49 Q CB 1.633 30.366 28.738 -0.008 0.000 1.272 49 Q HN 0.590 nan 8.270 nan 0.000 0.442 50 S N 1.201 116.676 115.700 -0.376 0.000 2.608 50 S HA 0.747 5.218 4.470 0.002 0.000 0.291 50 S C -1.152 173.235 174.600 -0.354 0.000 1.146 50 S CA -0.026 57.760 58.200 -0.691 0.000 1.043 50 S CB 0.974 63.901 63.200 -0.455 0.000 1.037 50 S HN 0.746 nan 8.310 nan 0.000 0.520 51 S N 2.855 118.355 115.700 -0.332 0.000 2.643 51 S HA 0.381 4.852 4.470 0.002 0.000 0.266 51 S C -0.232 174.292 174.600 -0.126 0.000 1.130 51 S CA -0.934 57.163 58.200 -0.170 0.000 0.817 51 S CB 0.606 63.731 63.200 -0.125 0.000 1.107 51 S HN 0.628 nan 8.310 nan 0.000 0.471 52 K N 0.687 121.043 120.400 -0.074 0.000 2.515 52 K HA 0.113 4.435 4.320 0.002 0.000 0.196 52 K C 1.079 177.659 176.600 -0.033 0.000 1.038 52 K CA 1.391 57.651 56.287 -0.044 0.000 0.967 52 K CB -0.631 31.851 32.500 -0.029 0.000 0.780 52 K HN 0.735 nan 8.250 nan 0.000 0.483 53 K N 0.658 121.032 120.400 -0.043 0.000 2.208 53 K HA 0.629 4.950 4.320 0.002 0.000 0.240 53 K C 0.406 176.996 176.600 -0.016 0.000 1.088 53 K CA -0.182 56.092 56.287 -0.021 0.000 0.902 53 K CB -0.331 32.160 32.500 -0.015 0.000 1.355 53 K HN 0.155 nan 8.250 nan 0.000 0.526 54 G N -0.505 108.300 108.800 0.007 0.000 2.804 54 G HA2 -0.098 3.863 3.960 0.002 0.000 0.230 54 G HA3 -0.098 3.863 3.960 0.002 0.000 0.230 54 G C 0.418 175.353 174.900 0.059 0.000 1.386 54 G CA 0.149 45.268 45.100 0.033 0.000 0.875 54 G HN 1.610 nan 8.290 nan 0.000 0.557 55 M N -0.497 119.155 119.600 0.087 0.000 2.252 55 M HA 0.427 4.908 4.480 0.002 0.000 0.329 55 M C 0.353 176.717 176.300 0.108 0.000 1.101 55 M CA -0.394 54.959 55.300 0.090 0.000 1.117 55 M CB 0.363 33.017 32.600 0.090 0.000 1.563 55 M HN 0.825 nan 8.290 nan 0.000 0.445 56 L N 6.339 127.612 121.223 0.084 0.000 2.305 56 L HA 0.517 4.858 4.340 0.002 0.000 0.281 56 L C -1.105 175.806 176.870 0.068 0.000 1.085 56 L CA 0.155 55.045 54.840 0.084 0.000 0.813 56 L CB 0.727 42.833 42.059 0.078 0.000 1.157 56 L HN 0.625 nan 8.230 nan 0.000 0.436 57 I N 4.013 124.624 120.570 0.068 0.000 2.447 57 I HA 0.341 4.512 4.170 0.002 0.000 0.287 57 I C -0.507 175.606 176.117 -0.006 0.000 1.023 57 I CA -0.416 60.881 61.300 -0.005 0.000 1.083 57 I CB 1.741 39.709 38.000 -0.054 0.000 1.245 57 I HN 0.506 nan 8.210 nan 0.000 0.434 58 S N 7.074 122.751 115.700 -0.040 0.000 2.456 58 S HA 0.588 5.059 4.470 0.002 0.000 0.316 58 S C -0.500 174.069 174.600 -0.052 0.000 1.089 58 S CA -0.470 57.729 58.200 -0.001 0.000 1.101 58 S CB 1.617 64.870 63.200 0.089 0.000 0.995 58 S HN 0.516 nan 8.310 nan 0.000 0.468 59 I N 2.936 123.489 120.570 -0.029 0.000 2.474 59 I HA 0.838 5.009 4.170 0.002 0.000 0.294 59 I C 0.051 176.170 176.117 0.003 0.000 1.005 59 I CA 0.136 61.409 61.300 -0.045 0.000 1.113 59 I CB 1.261 39.217 38.000 -0.073 0.000 1.289 59 I HN 0.782 nan 8.210 nan 0.000 0.436 60 G N 5.185 113.995 108.800 0.016 0.000 2.322 60 G HA2 0.318 4.279 3.960 0.002 0.000 0.295 60 G HA3 0.318 4.279 3.960 0.002 0.000 0.295 60 G C -1.972 172.961 174.900 0.055 0.000 1.369 60 G CA -0.737 44.385 45.100 0.036 0.000 0.821 60 G HN 0.501 nan 8.290 nan 0.000 0.536 61 E N 0.259 120.491 120.200 0.054 0.000 2.250 61 E HA 0.480 4.832 4.350 0.002 0.000 0.269 61 E C 0.340 176.985 176.600 0.076 0.000 1.018 61 E CA -0.832 55.608 56.400 0.066 0.000 0.873 61 E CB 1.084 30.811 29.700 0.045 0.000 1.134 61 E HN 0.732 nan 8.360 nan 0.000 0.403 62 K N 0.242 120.692 120.400 0.083 0.000 2.524 62 K HA 0.236 4.558 4.320 0.002 0.000 0.279 62 K C 0.742 177.374 176.600 0.053 0.000 0.993 62 K CA 0.630 56.964 56.287 0.078 0.000 1.030 62 K CB 0.106 32.646 32.500 0.067 0.000 0.891 62 K HN 0.603 nan 8.250 nan 0.000 0.488 63 G N 2.015 110.843 108.800 0.048 0.000 2.279 63 G HA2 -0.212 3.749 3.960 0.002 0.000 0.223 63 G HA3 -0.212 3.749 3.960 0.002 0.000 0.223 63 G C -0.610 174.308 174.900 0.031 0.000 1.015 63 G CA 0.093 45.211 45.100 0.031 0.000 0.621 63 G HN 0.731 nan 8.290 nan 0.000 0.506 64 D N 0.850 121.275 120.400 0.041 0.000 2.390 64 D HA 0.381 5.022 4.640 0.002 0.000 0.249 64 D C 1.325 177.651 176.300 0.043 0.000 1.144 64 D CA -0.066 53.957 54.000 0.039 0.000 0.880 64 D CB 1.426 42.252 40.800 0.043 0.000 1.182 64 D HN 0.337 nan 8.370 nan 0.000 0.451 65 K N 1.384 121.803 120.400 0.032 0.000 2.097 65 K HA -0.291 4.030 4.320 0.002 0.000 0.214 65 K C 1.855 178.483 176.600 0.047 0.000 1.052 65 K CA 2.115 58.420 56.287 0.030 0.000 0.932 65 K CB -0.020 32.494 32.500 0.022 0.000 0.716 65 K HN 0.485 nan 8.250 nan 0.000 0.455 66 S N -0.328 115.408 115.700 0.060 0.000 2.374 66 S HA -0.160 4.311 4.470 0.002 0.000 0.227 66 S C 1.677 176.369 174.600 0.153 0.000 1.037 66 S CA 1.535 59.787 58.200 0.087 0.000 1.024 66 S CB -0.414 62.828 63.200 0.071 0.000 0.861 66 S HN 0.300 nan 8.310 nan 0.000 0.456 67 V N -2.660 117.355 119.914 0.167 0.000 3.252 67 V HA 0.528 4.649 4.120 0.002 0.000 0.320 67 V C 1.667 177.905 176.094 0.241 0.000 1.459 67 V CA -0.151 62.336 62.300 0.313 0.000 1.095 67 V CB -0.438 31.541 31.823 0.260 0.000 0.997 67 V HN 0.281 nan 8.190 nan 0.000 0.469 68 R N 2.642 123.205 120.500 0.105 0.000 2.096 68 R HA -0.129 4.213 4.340 0.002 0.000 0.235 68 R C 2.292 178.585 176.300 -0.011 0.000 1.127 68 R CA 2.242 58.370 56.100 0.047 0.000 0.968 68 R CB -0.195 30.116 30.300 0.017 0.000 0.861 68 R HN 0.780 nan 8.270 nan 0.000 0.440 69 K N -0.909 119.424 120.400 -0.112 0.000 2.360 69 K HA -0.187 4.134 4.320 0.002 0.000 0.201 69 K C 0.461 176.867 176.600 -0.323 0.000 1.046 69 K CA 1.523 57.651 56.287 -0.265 0.000 0.940 69 K CB -0.121 32.136 32.500 -0.405 0.000 0.748 69 K HN 0.323 nan 8.250 nan 0.000 0.465 70 Y N 1.204 121.517 120.300 0.022 0.000 2.493 70 Y HA 0.239 4.791 4.550 0.002 0.000 0.275 70 Y C 1.842 177.709 175.900 -0.056 0.000 1.183 70 Y CA -0.282 57.815 58.100 -0.005 0.000 1.258 70 Y CB 0.463 38.988 38.460 0.108 0.000 1.108 70 Y HN 0.064 nan 8.280 nan 0.000 0.521 71 S N 0.306 116.041 115.700 0.058 0.000 2.392 71 S HA -0.257 4.214 4.470 0.002 0.000 0.232 71 S C 2.019 176.607 174.600 -0.020 0.000 1.041 71 S CA 1.535 59.749 58.200 0.024 0.000 1.026 71 S CB -0.196 63.006 63.200 0.003 0.000 0.845 71 S HN 0.534 nan 8.310 nan 0.000 0.465 72 R N 0.538 121.011 120.500 -0.046 0.000 2.189 72 R HA 0.054 4.396 4.340 0.002 0.000 0.218 72 R C 2.180 178.410 176.300 -0.116 0.000 1.074 72 R CA 0.735 56.794 56.100 -0.068 0.000 0.991 72 R CB -0.078 30.186 30.300 -0.060 0.000 0.883 72 R HN 0.357 nan 8.270 nan 0.000 0.457 73 Q N 0.289 119.966 119.800 -0.206 0.000 2.269 73 Q HA 0.085 4.426 4.340 0.002 0.000 0.201 73 Q C 0.664 176.493 176.000 -0.285 0.000 0.946 73 Q CA 0.620 56.152 55.803 -0.451 0.000 0.877 73 Q CB 0.262 28.263 28.738 -1.229 0.000 0.963 73 Q HN 0.335 nan 8.270 nan 0.000 0.472 74 I N 3.957 124.472 120.570 -0.093 0.000 2.436 74 I HA 0.056 4.228 4.170 0.002 0.000 0.289 74 I C -2.034 174.114 176.117 0.052 0.000 1.083 74 I CA -1.751 59.588 61.300 0.065 0.000 1.372 74 I CB 0.495 38.561 38.000 0.110 0.000 1.408 74 I HN -0.142 nan 8.210 nan 0.000 0.516 75 P HA -0.018 nan 4.420 nan 0.000 0.268 75 P C -0.499 176.809 177.300 0.013 0.000 1.205 75 P CA -0.157 62.996 63.100 0.088 0.000 0.771 75 P CB 0.473 32.300 31.700 0.212 0.000 0.858 76 D N 2.682 122.997 120.400 -0.141 0.000 2.713 76 D HA 0.052 4.693 4.640 0.002 0.000 0.229 76 D C -0.688 175.279 176.300 -0.556 0.000 1.136 76 D CA 0.021 53.865 54.000 -0.261 0.000 1.010 76 D CB -0.754 39.891 40.800 -0.258 0.000 1.084 76 D HN 0.291 nan 8.370 nan 0.000 0.495 77 H N 0.910 119.874 119.070 -0.177 0.000 2.856 77 H HA 0.205 4.763 4.556 0.002 0.000 0.355 77 H C -0.060 175.233 175.328 -0.060 0.000 1.079 77 H CA -0.864 55.063 56.048 -0.201 0.000 1.240 77 H CB 1.312 30.814 29.762 -0.434 0.000 1.701 77 H HN 0.052 nan 8.280 nan 0.000 0.527 78 K N 2.017 122.449 120.400 0.053 0.000 2.477 78 K HA -0.147 4.175 4.320 0.002 0.000 0.275 78 K C 0.342 177.024 176.600 0.136 0.000 1.054 78 K CA 1.014 57.341 56.287 0.068 0.000 1.135 78 K CB 0.163 32.675 32.500 0.020 0.000 0.854 78 K HN 0.721 nan 8.250 nan 0.000 0.484 79 E N -1.129 119.183 120.200 0.187 0.000 3.801 79 E HA -0.209 4.142 4.350 0.002 0.000 0.319 79 E C 0.519 177.412 176.600 0.488 0.000 0.784 79 E CA 0.542 57.134 56.400 0.320 0.000 1.183 79 E CB -1.735 28.218 29.700 0.420 0.000 1.601 79 E HN 0.772 nan 8.360 nan 0.000 0.441 80 G N 0.213 109.239 108.800 0.377 0.000 2.606 80 G HA2 0.453 4.415 3.960 0.002 0.000 0.252 80 G HA3 0.453 4.415 3.960 0.002 0.000 0.252 80 G C -0.264 174.929 174.900 0.488 0.000 1.206 80 G CA 0.309 45.668 45.100 0.431 0.000 0.861 80 G HN 0.293 nan 8.290 nan 0.000 0.561 81 Y N -1.761 118.738 120.300 0.332 0.000 2.725 81 Y HA 0.656 5.207 4.550 0.002 0.000 0.333 81 Y C -1.855 174.224 175.900 0.297 0.000 1.242 81 Y CA -2.047 56.213 58.100 0.267 0.000 1.059 81 Y CB 1.519 40.113 38.460 0.224 0.000 1.306 81 Y HN 0.678 nan 8.280 nan 0.000 0.454 82 Y N 2.710 123.132 120.300 0.204 0.000 2.406 82 Y HA 0.738 5.289 4.550 0.002 0.000 0.340 82 Y C -2.108 173.902 175.900 0.184 0.000 0.975 82 Y CA -1.923 56.231 58.100 0.090 0.000 1.056 82 Y CB 1.899 40.397 38.460 0.064 0.000 1.210 82 Y HN 0.997 nan 8.280 nan 0.000 0.448 83 L N 5.561 126.580 121.223 -0.341 0.000 2.386 83 L HA 0.817 5.158 4.340 0.002 0.000 0.271 83 L C -1.344 175.160 176.870 -0.610 0.000 0.993 83 L CA -0.373 54.256 54.840 -0.352 0.000 0.819 83 L CB 1.899 43.995 42.059 0.061 0.000 1.294 83 L HN 0.694 nan 8.230 nan 0.000 0.414 84 S N 3.605 118.978 115.700 -0.545 0.000 2.571 84 S HA 0.773 5.244 4.470 0.002 0.000 0.284 84 S C -1.485 173.022 174.600 -0.156 0.000 1.128 84 S CA -0.471 57.510 58.200 -0.364 0.000 0.970 84 S CB 1.736 64.692 63.200 -0.406 0.000 1.039 84 S HN 0.436 nan 8.310 nan 0.000 0.485 85 V N 5.502 125.385 119.914 -0.051 0.000 2.531 85 V HA 0.643 4.764 4.120 0.002 0.000 0.301 85 V C -0.459 175.644 176.094 0.016 0.000 1.034 85 V CA -0.731 61.574 62.300 0.009 0.000 0.865 85 V CB 1.365 33.222 31.823 0.057 0.000 0.995 85 V HN 1.010 nan 8.190 nan 0.000 0.424 86 N N 1.898 120.613 118.700 0.025 0.000 3.204 86 N HA 0.329 5.071 4.740 0.002 0.000 0.285 86 N C 0.380 175.912 175.510 0.036 0.000 1.536 86 N CA -0.879 52.191 53.050 0.033 0.000 0.832 86 N CB 0.970 39.482 38.487 0.042 0.000 1.645 86 N HN 0.307 nan 8.380 nan 0.000 0.586 87 E N -0.605 119.616 120.200 0.036 0.000 2.209 87 E HA -0.199 4.152 4.350 0.002 0.000 0.196 87 E C 0.915 177.539 176.600 0.041 0.000 0.993 87 E CA 1.491 57.912 56.400 0.035 0.000 0.819 87 E CB -0.077 29.642 29.700 0.032 0.000 0.745 87 E HN 0.647 nan 8.360 nan 0.000 0.477 88 K N 0.488 120.916 120.400 0.047 0.000 2.244 88 K HA 0.072 4.393 4.320 0.002 0.000 0.200 88 K C 0.934 177.567 176.600 0.056 0.000 1.052 88 K CA 0.526 56.844 56.287 0.052 0.000 0.980 88 K CB 0.340 32.874 32.500 0.057 0.000 0.838 88 K HN 0.063 nan 8.250 nan 0.000 0.481 89 E N 0.396 120.627 120.200 0.053 0.000 2.439 89 E HA 0.379 4.731 4.350 0.002 0.000 0.279 89 E C -1.443 175.162 176.600 0.009 0.000 1.077 89 E CA -0.949 55.477 56.400 0.043 0.000 0.849 89 E CB 1.135 30.875 29.700 0.067 0.000 1.408 89 E HN 0.061 nan 8.360 nan 0.000 0.457 90 I N 1.229 121.781 120.570 -0.029 0.000 2.509 90 I HA 0.433 4.604 4.170 0.002 0.000 0.293 90 I C -0.887 175.117 176.117 -0.188 0.000 1.020 90 I CA -1.259 59.984 61.300 -0.096 0.000 1.088 90 I CB 2.107 40.049 38.000 -0.097 0.000 1.267 90 I HN 0.302 nan 8.210 nan 0.000 0.430 91 V N 7.245 126.989 119.914 -0.283 0.000 2.540 91 V HA 0.487 4.609 4.120 0.002 0.000 0.302 91 V C -0.429 175.455 176.094 -0.350 0.000 1.035 91 V CA -0.496 61.575 62.300 -0.383 0.000 0.873 91 V CB 2.006 33.436 31.823 -0.656 0.000 0.992 91 V HN 0.449 nan 8.190 nan 0.000 0.428 92 L N 4.711 125.777 121.223 -0.261 0.000 2.427 92 L HA 0.839 5.180 4.340 0.002 0.000 0.264 92 L C -0.160 176.670 176.870 -0.067 0.000 0.989 92 L CA -0.329 54.395 54.840 -0.194 0.000 0.865 92 L CB 1.697 43.586 42.059 -0.283 0.000 1.209 92 L HN 0.714 nan 8.230 nan 0.000 0.430 93 A N 2.226 125.073 122.820 0.045 0.000 2.411 93 A HA 0.785 5.106 4.320 0.002 0.000 0.285 93 A C 0.026 177.740 177.584 0.216 0.000 1.129 93 A CA -0.355 51.760 52.037 0.131 0.000 0.736 93 A CB 1.159 20.272 19.000 0.189 0.000 1.186 93 A HN 0.635 nan 8.150 nan 0.000 0.445 94 G N 0.693 109.595 108.800 0.170 0.000 2.448 94 G HA2 0.363 4.324 3.960 0.002 0.000 0.285 94 G HA3 0.363 4.324 3.960 0.002 0.000 0.285 94 G C 0.627 175.632 174.900 0.175 0.000 1.176 94 G CA -0.266 44.960 45.100 0.210 0.000 0.852 94 G HN 0.727 nan 8.290 nan 0.000 0.530 95 N N -0.167 118.646 118.700 0.189 0.000 2.289 95 N HA -0.047 4.694 4.740 0.002 0.000 0.184 95 N C 0.224 175.790 175.510 0.093 0.000 1.016 95 N CA 1.623 54.750 53.050 0.127 0.000 0.872 95 N CB 0.128 38.690 38.487 0.124 0.000 0.973 95 N HN 0.737 nan 8.380 nan 0.000 0.433 96 D N -3.035 117.424 120.400 0.098 0.000 2.692 96 D HA 0.143 4.784 4.640 0.002 0.000 0.303 96 D C 0.203 176.533 176.300 0.049 0.000 1.278 96 D CA -0.638 53.399 54.000 0.062 0.000 0.852 96 D CB 0.194 41.027 40.800 0.056 0.000 1.375 96 D HN -0.082 nan 8.370 nan 0.000 0.453 97 E N -0.562 119.649 120.200 0.018 0.000 2.085 97 E HA -0.201 4.150 4.350 0.002 0.000 0.194 97 E C 1.724 178.309 176.600 -0.026 0.000 0.994 97 E CA 0.867 57.263 56.400 -0.006 0.000 0.801 97 E CB 0.058 29.738 29.700 -0.033 0.000 0.743 97 E HN 0.356 nan 8.360 nan 0.000 0.453 98 R N 0.489 120.955 120.500 -0.057 0.000 2.092 98 R HA -0.095 4.246 4.340 0.002 0.000 0.231 98 R C 2.412 178.554 176.300 -0.264 0.000 1.119 98 R CA 1.297 57.273 56.100 -0.207 0.000 0.970 98 R CB -0.329 29.854 30.300 -0.194 0.000 0.864 98 R HN 0.192 nan 8.270 nan 0.000 0.440 99 G N -0.678 108.121 108.800 -0.002 0.000 2.422 99 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 99 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 99 G C 1.254 176.215 174.900 0.103 0.000 1.146 99 G CA 1.269 46.483 45.100 0.190 0.000 0.769 99 G HN 0.347 nan 8.290 nan 0.000 0.547 100 T N -0.140 114.447 114.554 0.055 0.000 2.746 100 T HA -0.174 4.178 4.350 0.002 0.000 0.267 100 T C 1.980 176.662 174.700 -0.029 0.000 1.039 100 T CA 1.247 63.357 62.100 0.017 0.000 1.142 100 T CB -0.342 68.541 68.868 0.025 0.000 0.866 100 T HN 0.340 nan 8.240 nan 0.000 0.444 101 Y N 0.984 121.197 120.300 -0.144 0.000 2.128 101 Y HA -0.220 4.331 4.550 0.002 0.000 0.284 101 Y C 2.121 177.981 175.900 -0.068 0.000 1.154 101 Y CA 1.145 59.173 58.100 -0.120 0.000 1.149 101 Y CB -0.496 37.870 38.460 -0.157 0.000 0.976 101 Y HN 0.172 nan 8.280 nan 0.000 0.505 102 Y N -0.393 119.831 120.300 -0.126 0.000 2.293 102 Y HA -0.095 4.456 4.550 0.002 0.000 0.291 102 Y C 2.640 178.052 175.900 -0.814 0.000 1.137 102 Y CA 0.429 58.303 58.100 -0.376 0.000 1.202 102 Y CB -1.533 36.858 38.460 -0.115 0.000 0.990 102 Y HN 0.243 nan 8.280 nan 0.000 0.537 103 A N 0.098 122.417 122.820 -0.834 0.000 1.883 103 A HA -0.187 4.134 4.320 0.002 0.000 0.217 103 A C 2.225 179.549 177.584 -0.434 0.000 1.186 103 A CA 1.790 53.233 52.037 -0.990 0.000 0.624 103 A CB -1.099 17.630 19.000 -0.451 0.000 0.822 103 A HN 0.337 nan 8.150 nan 0.000 0.444 104 L N -0.381 120.658 121.223 -0.308 0.000 2.131 104 L HA -0.195 4.146 4.340 0.002 0.000 0.210 104 L C 2.654 179.405 176.870 -0.200 0.000 1.092 104 L CA 1.553 56.277 54.840 -0.192 0.000 0.759 104 L CB -0.583 41.361 42.059 -0.193 0.000 0.903 104 L HN 0.333 nan 8.230 nan 0.000 0.435 105 Q N -0.905 118.694 119.800 -0.336 0.000 2.124 105 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 105 Q C 2.276 178.137 176.000 -0.230 0.000 0.977 105 Q CA 1.857 57.478 55.803 -0.304 0.000 0.850 105 Q CB -0.703 27.824 28.738 -0.352 0.000 0.901 105 Q HN 0.479 nan 8.270 nan 0.000 0.429 106 T N 0.842 115.256 114.554 -0.234 0.000 2.812 106 T HA -0.089 4.262 4.350 0.002 0.000 0.264 106 T C 1.459 176.138 174.700 -0.035 0.000 1.042 106 T CA 0.795 62.821 62.100 -0.124 0.000 1.140 106 T CB -0.375 68.475 68.868 -0.030 0.000 0.870 106 T HN 0.203 nan 8.240 nan 0.000 0.445 107 F N 2.464 122.312 119.950 -0.171 0.000 2.091 107 F HA -0.104 4.424 4.527 0.002 0.000 0.299 107 F C 2.461 178.186 175.800 -0.126 0.000 1.103 107 F CA 1.045 58.964 58.000 -0.135 0.000 1.228 107 F CB -0.759 38.153 39.000 -0.148 0.000 0.984 107 F HN 0.149 nan 8.300 nan 0.000 0.477 108 A N -0.321 122.451 122.820 -0.079 0.000 1.940 108 A HA -0.254 4.067 4.320 0.002 0.000 0.219 108 A C 2.101 179.573 177.584 -0.186 0.000 1.176 108 A CA 1.897 53.839 52.037 -0.158 0.000 0.631 108 A CB -0.814 18.126 19.000 -0.100 0.000 0.814 108 A HN 0.629 nan 8.150 nan 0.000 0.446 109 Q N -0.678 119.028 119.800 -0.157 0.000 2.230 109 Q HA 0.053 4.394 4.340 0.002 0.000 0.202 109 Q C 1.892 177.803 176.000 -0.149 0.000 0.963 109 Q CA 0.911 56.634 55.803 -0.134 0.000 0.866 109 Q CB -0.211 28.459 28.738 -0.113 0.000 0.931 109 Q HN 0.678 nan 8.270 nan 0.000 0.452 110 L N 0.251 121.357 121.223 -0.195 0.000 2.156 110 L HA -0.047 4.294 4.340 0.002 0.000 0.208 110 L C 0.832 177.551 176.870 -0.252 0.000 1.095 110 L CA -0.077 54.642 54.840 -0.201 0.000 0.770 110 L CB -0.080 41.853 42.059 -0.211 0.000 0.914 110 L HN 0.231 nan 8.230 nan 0.000 0.439 111 L N 1.785 122.793 121.223 -0.358 0.000 2.433 111 L HA 0.163 4.504 4.340 0.002 0.000 0.275 111 L C -0.405 176.344 176.870 -0.201 0.000 1.128 111 L CA 0.723 55.357 54.840 -0.343 0.000 0.875 111 L CB -0.165 41.621 42.059 -0.455 0.000 1.171 111 L HN -0.050 nan 8.230 nan 0.000 0.463 112 K N 4.172 124.480 120.400 -0.152 0.000 2.535 112 K HA 0.272 4.594 4.320 0.002 0.000 0.250 112 K C -0.726 175.825 176.600 -0.082 0.000 0.948 112 K CA -0.695 55.530 56.287 -0.103 0.000 0.796 112 K CB 1.748 34.198 32.500 -0.083 0.000 1.216 112 K HN 0.537 nan 8.250 nan 0.000 0.432 113 D N 1.320 121.680 120.400 -0.067 0.000 2.701 113 D HA -0.177 4.465 4.640 0.002 0.000 0.235 113 D C 0.694 176.964 176.300 -0.051 0.000 1.155 113 D CA 2.016 55.985 54.000 -0.051 0.000 0.649 113 D CB -1.145 39.631 40.800 -0.040 0.000 1.050 113 D HN 1.044 nan 8.370 nan 0.000 0.425 114 G N -0.607 108.154 108.800 -0.065 0.000 2.273 114 G HA2 -0.356 3.605 3.960 0.002 0.000 0.280 114 G HA3 -0.356 3.605 3.960 0.002 0.000 0.280 114 G C 0.098 174.961 174.900 -0.062 0.000 1.047 114 G CA 0.811 45.874 45.100 -0.062 0.000 0.869 114 G HN 0.537 nan 8.290 nan 0.000 0.502 115 K N -1.251 119.100 120.400 -0.082 0.000 2.502 115 K HA 0.762 5.083 4.320 0.002 0.000 0.257 115 K C -0.420 176.119 176.600 -0.103 0.000 0.938 115 K CA -0.826 55.419 56.287 -0.071 0.000 0.819 115 K CB 2.072 34.542 32.500 -0.051 0.000 1.333 115 K HN 0.110 nan 8.250 nan 0.000 0.434 116 L N 2.960 124.131 121.223 -0.086 0.000 2.370 116 L HA 0.620 4.961 4.340 0.002 0.000 0.266 116 L C -2.360 174.478 176.870 -0.055 0.000 1.002 116 L CA -2.086 52.693 54.840 -0.102 0.000 0.818 116 L CB 2.179 44.178 42.059 -0.099 0.000 1.325 116 L HN 0.470 nan 8.230 nan 0.000 0.418 117 P HA 0.142 nan 4.420 nan 0.000 0.279 117 P C -1.114 176.180 177.300 -0.010 0.000 1.252 117 P CA -0.531 62.553 63.100 -0.027 0.000 0.811 117 P CB 0.710 32.393 31.700 -0.028 0.000 1.035 118 E N 0.460 120.660 120.200 0.001 0.000 2.265 118 E HA 0.273 4.624 4.350 0.002 0.000 0.272 118 E C 0.048 176.654 176.600 0.011 0.000 1.067 118 E CA -0.118 56.289 56.400 0.011 0.000 0.900 118 E CB 0.449 30.158 29.700 0.016 0.000 1.017 118 E HN 0.298 nan 8.360 nan 0.000 0.431 119 V N 0.244 120.165 119.914 0.012 0.000 3.188 119 V HA 0.546 4.668 4.120 0.002 0.000 0.305 119 V C -0.987 175.111 176.094 0.007 0.000 1.232 119 V CA -1.035 61.272 62.300 0.012 0.000 1.043 119 V CB 2.609 34.438 31.823 0.009 0.000 1.068 119 V HN 0.457 nan 8.190 nan 0.000 0.439 120 E N 2.094 122.308 120.200 0.024 0.000 2.246 120 E HA 0.674 5.025 4.350 0.002 0.000 0.266 120 E C -1.493 175.136 176.600 0.048 0.000 0.880 120 E CA -0.308 56.114 56.400 0.037 0.000 0.762 120 E CB 2.926 32.703 29.700 0.128 0.000 1.180 120 E HN 0.748 nan 8.360 nan 0.000 0.416 121 I N 1.933 122.513 120.570 0.017 0.000 2.582 121 I HA 0.355 4.526 4.170 0.002 0.000 0.292 121 I C -0.523 175.629 176.117 0.058 0.000 1.066 121 I CA -0.730 60.589 61.300 0.031 0.000 1.053 121 I CB 2.012 40.032 38.000 0.033 0.000 1.241 121 I HN 0.129 nan 8.210 nan 0.000 0.421 122 K N 3.998 124.413 120.400 0.026 0.000 2.463 122 K HA 0.561 4.883 4.320 0.002 0.000 0.255 122 K C -1.568 174.951 176.600 -0.134 0.000 0.942 122 K CA -0.748 55.551 56.287 0.020 0.000 0.814 122 K CB 2.212 34.788 32.500 0.127 0.000 1.122 122 K HN 0.389 nan 8.250 nan 0.000 0.425 123 D N 1.639 121.846 120.400 -0.322 0.000 2.602 123 D HA 0.535 5.176 4.640 0.002 0.000 0.236 123 D C -1.717 174.516 176.300 -0.111 0.000 1.209 123 D CA -0.220 53.554 54.000 -0.376 0.000 0.831 123 D CB 1.369 41.841 40.800 -0.547 0.000 1.478 123 D HN 0.411 nan 8.370 nan 0.000 0.438 124 Y N -2.184 118.063 120.300 -0.088 0.000 2.765 124 Y HA 0.507 5.058 4.550 0.002 0.000 0.350 124 Y C -3.123 172.056 175.900 -1.202 0.000 1.196 124 Y CA -1.721 56.157 58.100 -0.371 0.000 1.119 124 Y CB 0.578 38.855 38.460 -0.305 0.000 1.368 124 Y HN 0.067 nan 8.280 nan 0.000 0.463 125 P HA 0.314 nan 4.420 nan 0.000 0.286 125 P C -0.316 176.567 177.300 -0.695 0.000 1.261 125 P CA -0.384 61.770 63.100 -1.576 0.000 0.821 125 P CB 2.213 33.300 31.700 -1.020 0.000 1.013 126 S N 0.378 115.727 115.700 -0.585 0.000 2.496 126 S HA 0.095 4.566 4.470 0.002 0.000 0.224 126 S C 0.830 175.277 174.600 -0.254 0.000 0.996 126 S CA 0.227 58.226 58.200 -0.334 0.000 0.927 126 S CB 0.035 63.044 63.200 -0.319 0.000 0.774 126 S HN 0.313 nan 8.310 nan 0.000 0.524 127 V N 1.813 121.565 119.914 -0.270 0.000 2.540 127 V HA 0.392 4.514 4.120 0.002 0.000 0.302 127 V C 0.848 176.834 176.094 -0.181 0.000 1.035 127 V CA -0.792 61.393 62.300 -0.190 0.000 0.873 127 V CB 1.955 33.676 31.823 -0.170 0.000 0.992 127 V HN 0.060 nan 8.190 nan 0.000 0.428 128 R N 4.098 124.475 120.500 -0.206 0.000 2.066 128 R HA -0.009 4.332 4.340 0.002 0.000 0.232 128 R C -0.188 175.866 176.300 -0.410 0.000 1.131 128 R CA 1.644 57.530 56.100 -0.356 0.000 0.955 128 R CB -0.109 29.899 30.300 -0.486 0.000 0.851 128 R HN 0.580 nan 8.270 nan 0.000 0.432 129 Y N 0.187 120.474 120.300 -0.022 0.000 2.335 129 Y HA 0.555 5.106 4.550 0.002 0.000 0.338 129 Y C -0.485 175.393 175.900 -0.037 0.000 0.977 129 Y CA -0.972 57.123 58.100 -0.007 0.000 1.114 129 Y CB 1.711 40.165 38.460 -0.010 0.000 1.182 129 Y HN -0.109 nan 8.280 nan 0.000 0.463 130 R N 1.833 122.461 120.500 0.213 0.000 2.533 130 R HA 0.757 5.098 4.340 0.002 0.000 0.288 130 R C -0.232 176.141 176.300 0.123 0.000 1.039 130 R CA -0.719 55.473 56.100 0.154 0.000 0.909 130 R CB 2.177 32.558 30.300 0.136 0.000 1.195 130 R HN 0.924 nan 8.270 nan 0.000 0.438 131 G N 0.775 109.627 108.800 0.086 0.000 2.552 131 G HA2 0.291 4.253 3.960 0.002 0.000 0.137 131 G HA3 0.291 4.253 3.960 0.002 0.000 0.137 131 G C -1.764 173.091 174.900 -0.075 0.000 1.135 131 G CA -0.397 44.665 45.100 -0.063 0.000 1.047 131 G HN 0.308 nan 8.290 nan 0.000 0.501 132 V N 0.333 120.156 119.914 -0.151 0.000 2.638 132 V HA 0.644 4.765 4.120 0.002 0.000 0.306 132 V C -0.559 175.459 176.094 -0.125 0.000 1.052 132 V CA -0.718 61.538 62.300 -0.074 0.000 0.885 132 V CB 1.528 33.375 31.823 0.041 0.000 0.999 132 V HN 1.070 nan 8.190 nan 0.000 0.424 133 V N 4.663 124.390 119.914 -0.311 0.000 2.333 133 V HA 0.419 4.540 4.120 0.002 0.000 0.274 133 V C 0.492 176.250 176.094 -0.560 0.000 1.028 133 V CA -0.195 61.786 62.300 -0.532 0.000 0.851 133 V CB 1.301 32.569 31.823 -0.925 0.000 1.000 133 V HN 1.028 nan 8.190 nan 0.000 0.456 134 E N 5.034 124.883 120.200 -0.585 0.000 1.774 134 E HA 0.263 4.615 4.350 0.002 0.000 0.265 134 E C 0.839 176.856 176.600 -0.972 0.000 1.207 134 E CA 0.483 56.381 56.400 -0.836 0.000 1.054 134 E CB -0.009 29.174 29.700 -0.863 0.000 1.074 134 E HN 0.938 nan 8.360 nan 0.000 0.433 135 G N 4.203 112.515 108.800 -0.814 0.000 3.979 135 G HA2 0.089 4.050 3.960 0.002 0.000 0.287 135 G HA3 0.089 4.050 3.960 0.002 0.000 0.287 135 G C -0.126 174.495 174.900 -0.465 0.000 1.011 135 G CA -0.458 44.269 45.100 -0.621 0.000 0.818 135 G HN 0.428 nan 8.290 nan 0.000 0.470 136 F N -0.427 119.277 119.950 -0.409 0.000 2.380 136 F HA 0.728 5.256 4.527 0.002 0.000 0.325 136 F C -0.222 175.348 175.800 -0.383 0.000 1.136 136 F CA -2.459 55.349 58.000 -0.320 0.000 1.171 136 F CB 0.288 39.134 39.000 -0.257 0.000 1.230 136 F HN -0.022 nan 8.300 nan 0.000 0.554 137 Y N 1.325 121.698 120.300 0.123 0.000 2.359 137 Y HA 0.517 5.068 4.550 0.002 0.000 0.330 137 Y C 0.925 176.948 175.900 0.205 0.000 1.143 137 Y CA 0.606 58.748 58.100 0.070 0.000 1.318 137 Y CB 0.721 39.157 38.460 -0.039 0.000 1.234 137 Y HN 1.103 nan 8.280 nan 0.000 0.522 138 G N 0.667 109.661 108.800 0.322 0.000 2.298 138 G HA2 -0.094 3.868 3.960 0.002 0.000 0.309 138 G HA3 -0.094 3.868 3.960 0.002 0.000 0.309 138 G C -1.050 174.009 174.900 0.264 0.000 1.279 138 G CA -1.114 44.149 45.100 0.271 0.000 1.042 138 G HN 0.456 nan 8.290 nan 0.000 0.480 139 T N 3.790 118.483 114.554 0.230 0.000 2.765 139 T HA 0.448 4.799 4.350 0.002 0.000 0.284 139 T C -1.871 173.025 174.700 0.326 0.000 0.946 139 T CA 0.183 62.416 62.100 0.222 0.000 1.185 139 T CB 0.737 69.713 68.868 0.180 0.000 0.887 139 T HN 0.438 nan 8.240 nan 0.000 0.532 140 P HA 0.023 nan 4.420 nan 0.000 0.270 140 P C -0.031 177.472 177.300 0.339 0.000 1.221 140 P CA -0.530 62.638 63.100 0.114 0.000 0.788 140 P CB 0.422 32.122 31.700 -0.000 0.000 0.904 141 W N 0.774 122.203 121.300 0.216 0.000 2.158 141 W HA 0.139 4.800 4.660 0.002 0.000 0.339 141 W C 1.045 177.650 176.519 0.144 0.000 1.294 141 W CA -0.350 57.103 57.345 0.180 0.000 1.231 141 W CB -0.684 28.874 29.460 0.164 0.000 1.143 141 W HN 0.330 nan 8.180 nan 0.000 0.571 142 S N 0.750 116.646 115.700 0.327 0.000 2.624 142 S HA -0.005 4.466 4.470 0.002 0.000 0.263 142 S C 1.009 175.756 174.600 0.244 0.000 1.287 142 S CA 0.134 58.478 58.200 0.240 0.000 0.990 142 S CB 0.924 64.214 63.200 0.150 0.000 0.950 142 S HN 0.569 nan 8.310 nan 0.000 0.561 143 H N 0.676 119.825 119.070 0.131 0.000 2.326 143 H HA -0.024 4.533 4.556 0.002 0.000 0.301 143 H C 2.092 177.450 175.328 0.050 0.000 1.081 143 H CA 2.266 58.380 56.048 0.110 0.000 1.334 143 H CB -0.174 29.638 29.762 0.084 0.000 1.385 143 H HN 0.588 nan 8.280 nan 0.000 0.504 144 Q N 0.012 119.830 119.800 0.031 0.000 2.124 144 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 144 Q C 2.512 178.424 176.000 -0.147 0.000 0.977 144 Q CA 1.159 56.912 55.803 -0.083 0.000 0.850 144 Q CB -0.496 28.231 28.738 -0.018 0.000 0.901 144 Q HN 0.631 nan 8.270 nan 0.000 0.429 145 A N 1.039 123.787 122.820 -0.120 0.000 1.933 145 A HA -0.181 4.141 4.320 0.002 0.000 0.218 145 A C 2.159 179.567 177.584 -0.294 0.000 1.175 145 A CA 1.280 53.174 52.037 -0.238 0.000 0.628 145 A CB -0.349 18.482 19.000 -0.281 0.000 0.814 145 A HN 0.230 nan 8.150 nan 0.000 0.444 146 R N -0.705 119.697 120.500 -0.163 0.000 2.090 146 R HA 0.079 4.420 4.340 0.002 0.000 0.228 146 R C 2.036 178.164 176.300 -0.286 0.000 1.110 146 R CA 1.064 57.076 56.100 -0.148 0.000 0.973 146 R CB -0.408 29.928 30.300 0.061 0.000 0.869 146 R HN 0.499 nan 8.270 nan 0.000 0.440 147 L N -0.118 120.924 121.223 -0.302 0.000 2.012 147 L HA -0.232 4.109 4.340 0.002 0.000 0.210 147 L C 2.637 179.348 176.870 -0.264 0.000 1.073 147 L CA 1.465 56.137 54.840 -0.280 0.000 0.748 147 L CB -0.595 41.296 42.059 -0.281 0.000 0.891 147 L HN 0.231 nan 8.230 nan 0.000 0.431 148 S N -0.874 114.665 115.700 -0.269 0.000 2.370 148 S HA -0.220 4.251 4.470 0.002 0.000 0.226 148 S C 2.021 176.425 174.600 -0.327 0.000 1.033 148 S CA 1.238 59.283 58.200 -0.259 0.000 1.011 148 S CB -0.112 62.928 63.200 -0.267 0.000 0.852 148 S HN 0.385 nan 8.310 nan 0.000 0.457 149 Q N 0.555 120.071 119.800 -0.473 0.000 2.096 149 Q HA -0.099 4.242 4.340 0.002 0.000 0.204 149 Q C 2.352 177.725 176.000 -1.044 0.000 0.982 149 Q CA 1.429 56.816 55.803 -0.694 0.000 0.850 149 Q CB -0.566 27.746 28.738 -0.710 0.000 0.901 149 Q HN 0.571 nan 8.270 nan 0.000 0.422 150 L N 0.351 121.130 121.223 -0.741 0.000 2.093 150 L HA -0.184 4.157 4.340 0.002 0.000 0.208 150 L C 2.492 179.226 176.870 -0.227 0.000 1.085 150 L CA 1.153 55.684 54.840 -0.515 0.000 0.755 150 L CB -0.313 41.596 42.059 -0.250 0.000 0.904 150 L HN 0.134 nan 8.230 nan 0.000 0.435 151 K N -0.652 119.651 120.400 -0.161 0.000 2.097 151 K HA -0.183 4.138 4.320 0.002 0.000 0.205 151 K C 2.018 178.652 176.600 0.057 0.000 1.050 151 K CA 1.374 57.645 56.287 -0.028 0.000 0.938 151 K CB -0.154 32.327 32.500 -0.031 0.000 0.718 151 K HN 0.059 nan 8.250 nan 0.000 0.442 152 F N 0.309 120.161 119.950 -0.163 0.000 2.186 152 F HA -0.212 4.316 4.527 0.002 0.000 0.299 152 F C 1.621 177.485 175.800 0.107 0.000 1.090 152 F CA 1.274 59.245 58.000 -0.048 0.000 1.307 152 F CB -0.099 38.851 39.000 -0.085 0.000 1.019 152 F HN 0.015 nan 8.300 nan 0.000 0.489 153 Y N 0.466 120.854 120.300 0.147 0.000 2.097 153 Y HA -0.078 4.473 4.550 0.002 0.000 0.282 153 Y C 2.825 178.754 175.900 0.047 0.000 1.152 153 Y CA 0.582 58.725 58.100 0.072 0.000 1.136 153 Y CB -1.743 36.797 38.460 0.134 0.000 0.975 153 Y HN 0.095 nan 8.280 nan 0.000 0.498 154 G N 0.170 109.131 108.800 0.268 0.000 2.574 154 G HA2 -0.341 3.620 3.960 0.002 0.000 0.220 154 G HA3 -0.341 3.620 3.960 0.002 0.000 0.220 154 G C 1.798 176.804 174.900 0.176 0.000 1.173 154 G CA 1.489 46.793 45.100 0.339 0.000 0.772 154 G HN 0.365 nan 8.290 nan 0.000 0.585 155 K N 0.024 120.427 120.400 0.004 0.000 2.211 155 K HA -0.006 4.316 4.320 0.002 0.000 0.203 155 K C 1.416 177.843 176.600 -0.288 0.000 1.050 155 K CA 0.895 57.092 56.287 -0.150 0.000 0.945 155 K CB 0.001 32.406 32.500 -0.158 0.000 0.732 155 K HN 0.236 nan 8.250 nan 0.000 0.451 156 N N 0.558 119.066 118.700 -0.321 0.000 2.214 156 N HA 0.055 4.796 4.740 0.002 0.000 0.214 156 N C -0.798 174.468 175.510 -0.407 0.000 1.132 156 N CA 0.172 52.961 53.050 -0.436 0.000 0.856 156 N CB 0.885 39.051 38.487 -0.534 0.000 1.020 156 N HN 0.055 nan 8.380 nan 0.000 0.509 157 K N 0.173 120.344 120.400 -0.381 0.000 3.192 157 K HA -0.153 4.169 4.320 0.002 0.000 0.278 157 K C -0.395 176.122 176.600 -0.137 0.000 1.164 157 K CA 0.600 56.529 56.287 -0.596 0.000 0.816 157 K CB -1.606 30.171 32.500 -1.205 0.000 1.256 157 K HN 0.271 nan 8.250 nan 0.000 0.497 158 M N 1.682 121.297 119.600 0.025 0.000 2.144 158 M HA 0.090 4.572 4.480 0.002 0.000 0.356 158 M C 1.174 177.613 176.300 0.233 0.000 1.217 158 M CA -0.196 55.164 55.300 0.101 0.000 1.087 158 M CB 0.668 33.259 32.600 -0.015 0.000 1.609 158 M HN 0.179 nan 8.290 nan 0.000 0.467 159 N N 0.512 119.376 118.700 0.273 0.000 2.230 159 N HA 0.067 4.808 4.740 0.002 0.000 0.202 159 N C -0.789 174.894 175.510 0.288 0.000 1.119 159 N CA -0.177 53.075 53.050 0.336 0.000 0.851 159 N CB 0.575 39.301 38.487 0.399 0.000 0.990 159 N HN 0.382 nan 8.380 nan 0.000 0.497 160 T N 0.781 115.468 114.554 0.221 0.000 2.949 160 T HA 0.177 4.528 4.350 0.002 0.000 0.300 160 T C -2.124 172.657 174.700 0.134 0.000 0.988 160 T CA -0.469 61.742 62.100 0.185 0.000 0.993 160 T CB 1.011 70.003 68.868 0.206 0.000 0.984 160 T HN 0.173 nan 8.240 nan 0.000 0.442 161 Y N 5.053 125.357 120.300 0.006 0.000 2.388 161 Y HA 0.617 5.168 4.550 0.002 0.000 0.328 161 Y C -0.975 174.799 175.900 -0.209 0.000 0.963 161 Y CA -1.721 56.346 58.100 -0.055 0.000 1.240 161 Y CB 0.400 38.911 38.460 0.086 0.000 1.118 161 Y HN 0.574 nan 8.280 nan 0.000 0.484 162 I N 7.725 127.954 120.570 -0.569 0.000 2.304 162 I HA 0.128 4.299 4.170 0.002 0.000 0.291 162 I C -0.807 174.705 176.117 -1.008 0.000 1.018 162 I CA -0.882 60.014 61.300 -0.672 0.000 1.260 162 I CB 0.570 38.364 38.000 -0.344 0.000 1.390 162 I HN 0.620 nan 8.210 nan 0.000 0.475 163 Y N 5.928 125.500 120.300 -1.213 0.000 2.436 163 Y HA 0.485 5.037 4.550 0.002 0.000 0.343 163 Y C 0.755 176.164 175.900 -0.819 0.000 1.008 163 Y CA -0.107 57.409 58.100 -0.973 0.000 1.241 163 Y CB 0.867 38.960 38.460 -0.612 0.000 1.153 163 Y HN 0.650 nan 8.280 nan 0.000 0.521 164 G N 6.936 115.104 108.800 -1.053 0.000 5.338 164 G HA2 0.150 4.112 3.960 0.002 0.000 0.198 164 G HA3 0.150 4.112 3.960 0.002 0.000 0.198 164 G C -3.301 170.884 174.900 -1.191 0.000 0.708 164 G CA -0.821 43.522 45.100 -1.261 0.000 0.626 164 G HN 0.427 nan 8.290 nan 0.000 0.419 165 P HA 0.136 nan 4.420 nan 0.000 0.266 165 P C 0.983 177.965 177.300 -0.530 0.000 1.215 165 P CA -0.159 62.385 63.100 -0.927 0.000 0.763 165 P CB 1.320 32.539 31.700 -0.801 0.000 0.806 166 K N 2.120 122.208 120.400 -0.520 0.000 2.211 166 K HA -0.139 4.183 4.320 0.002 0.000 0.204 166 K C 0.570 177.113 176.600 -0.094 0.000 1.047 166 K CA 1.555 57.618 56.287 -0.374 0.000 0.935 166 K CB -0.321 31.664 32.500 -0.858 0.000 0.728 166 K HN 0.475 nan 8.250 nan 0.000 0.452 167 D N 0.636 120.994 120.400 -0.070 0.000 2.339 167 D HA -0.055 4.586 4.640 0.002 0.000 0.217 167 D C -0.035 176.317 176.300 0.087 0.000 1.050 167 D CA 0.132 54.164 54.000 0.053 0.000 0.856 167 D CB -0.031 40.823 40.800 0.091 0.000 0.922 167 D HN 0.100 nan 8.370 nan 0.000 0.518 168 D N 1.780 122.238 120.400 0.098 0.000 2.344 168 D HA 0.010 4.652 4.640 0.002 0.000 0.253 168 D C -1.331 175.109 176.300 0.232 0.000 1.255 168 D CA -1.802 52.339 54.000 0.235 0.000 0.894 168 D CB 1.479 42.484 40.800 0.341 0.000 1.067 168 D HN -0.009 nan 8.370 nan 0.000 0.492 169 P HA -0.160 nan 4.420 nan 0.000 0.222 169 P C 0.659 177.846 177.300 -0.189 0.000 1.147 169 P CA 0.909 63.966 63.100 -0.071 0.000 0.790 169 P CB -0.012 31.556 31.700 -0.218 0.000 0.780 170 Y N -1.512 118.841 120.300 0.089 0.000 2.546 170 Y HA -0.019 4.533 4.550 0.002 0.000 0.287 170 Y C 2.703 178.785 175.900 0.303 0.000 1.158 170 Y CA 0.763 58.836 58.100 -0.045 0.000 1.307 170 Y CB -0.846 37.172 38.460 -0.737 0.000 1.036 170 Y HN 0.159 nan 8.280 nan 0.000 0.532 171 H N -1.743 117.571 119.070 0.407 0.000 2.476 171 H HA 0.207 4.764 4.556 0.002 0.000 0.292 171 H C 1.354 176.807 175.328 0.208 0.000 1.019 171 H CA 0.833 57.076 56.048 0.324 0.000 1.330 171 H CB 0.333 30.216 29.762 0.202 0.000 1.451 171 H HN 0.052 nan 8.280 nan 0.000 0.535 172 S N -0.903 114.848 115.700 0.085 0.000 2.753 172 S HA 0.744 5.216 4.470 0.002 0.000 0.302 172 S C -0.554 174.201 174.600 0.258 0.000 1.104 172 S CA -0.420 57.827 58.200 0.078 0.000 0.968 172 S CB 0.611 63.881 63.200 0.117 0.000 1.278 172 S HN 0.566 nan 8.310 nan 0.000 0.549 173 A N 1.376 124.359 122.820 0.271 0.000 2.340 173 A HA 0.598 4.919 4.320 0.002 0.000 0.268 173 A C -1.893 175.746 177.584 0.092 0.000 1.100 173 A CA -1.146 51.047 52.037 0.260 0.000 0.803 173 A CB -0.212 18.931 19.000 0.239 0.000 1.043 173 A HN 0.705 nan 8.150 nan 0.000 0.488 174 P HA 0.078 nan 4.420 nan 0.000 0.238 174 P C 0.241 177.405 177.300 -0.227 0.000 1.183 174 P CA 0.491 63.542 63.100 -0.082 0.000 0.813 174 P CB 0.313 31.953 31.700 -0.100 0.000 0.944 175 N N 0.255 118.825 118.700 -0.218 0.000 2.295 175 N HA 0.011 4.752 4.740 0.002 0.000 0.221 175 N C 1.271 176.690 175.510 -0.152 0.000 1.129 175 N CA -0.135 52.733 53.050 -0.304 0.000 0.836 175 N CB -0.644 37.530 38.487 -0.521 0.000 1.040 175 N HN 0.428 nan 8.380 nan 0.000 0.494 176 W N 0.896 122.171 121.300 -0.041 0.000 2.364 176 W HA -0.131 4.530 4.660 0.002 0.000 0.281 176 W C 0.757 177.321 176.519 0.075 0.000 1.219 176 W CA 0.204 57.582 57.345 0.054 0.000 1.220 176 W CB -0.726 28.734 29.460 0.000 0.000 1.127 176 W HN 0.051 nan 8.180 nan 0.000 0.556 177 R N 0.738 120.905 120.500 -0.555 0.000 2.237 177 R HA 0.115 4.456 4.340 0.002 0.000 0.219 177 R C 0.841 177.056 176.300 -0.143 0.000 1.080 177 R CA 0.559 56.366 56.100 -0.488 0.000 0.995 177 R CB -0.382 29.443 30.300 -0.791 0.000 0.875 177 R HN 0.161 nan 8.270 nan 0.000 0.462 178 L N 2.578 123.773 121.223 -0.048 0.000 2.295 178 L HA 0.375 4.716 4.340 0.002 0.000 0.285 178 L C -2.151 174.779 176.870 0.099 0.000 1.035 178 L CA -2.657 52.212 54.840 0.049 0.000 0.806 178 L CB 1.298 43.427 42.059 0.117 0.000 1.214 178 L HN -0.201 nan 8.230 nan 0.000 0.426 179 P HA -0.037 nan 4.420 nan 0.000 0.267 179 P C -0.852 176.317 177.300 -0.219 0.000 1.200 179 P CA -0.028 63.045 63.100 -0.044 0.000 0.772 179 P CB 0.264 31.951 31.700 -0.022 0.000 0.855 180 Y N 2.279 122.389 120.300 -0.317 0.000 2.805 180 Y HA 0.003 4.555 4.550 0.002 0.000 0.337 180 Y C -1.139 174.494 175.900 -0.445 0.000 1.252 180 Y CA -0.633 57.104 58.100 -0.604 0.000 1.515 180 Y CB -1.198 37.031 38.460 -0.385 0.000 1.305 180 Y HN 0.384 nan 8.280 nan 0.000 0.600 181 P HA -0.029 nan 4.420 nan 0.000 0.271 181 P C 0.173 177.427 177.300 -0.077 0.000 1.233 181 P CA -0.075 62.935 63.100 -0.150 0.000 0.789 181 P CB 0.742 32.380 31.700 -0.103 0.000 0.951 182 D N 0.324 120.693 120.400 -0.052 0.000 2.149 182 D HA -0.210 4.431 4.640 0.002 0.000 0.194 182 D C 1.675 177.941 176.300 -0.056 0.000 1.001 182 D CA 1.591 55.563 54.000 -0.048 0.000 0.849 182 D CB -0.188 40.591 40.800 -0.035 0.000 0.939 182 D HN 0.488 nan 8.370 nan 0.000 0.449 183 K N 0.734 121.106 120.400 -0.046 0.000 2.001 183 K HA -0.167 4.154 4.320 0.002 0.000 0.208 183 K C 1.885 178.438 176.600 -0.079 0.000 1.048 183 K CA 1.299 57.554 56.287 -0.053 0.000 0.932 183 K CB 0.042 32.526 32.500 -0.026 0.000 0.715 183 K HN -0.111 nan 8.250 nan 0.000 0.437 184 E N 0.476 120.646 120.200 -0.050 0.000 2.110 184 E HA -0.135 4.216 4.350 0.002 0.000 0.193 184 E C 1.831 178.329 176.600 -0.171 0.000 0.988 184 E CA 1.400 57.766 56.400 -0.057 0.000 0.804 184 E CB -0.196 29.560 29.700 0.094 0.000 0.745 184 E HN 0.487 nan 8.360 nan 0.000 0.458 185 A N 0.913 123.647 122.820 -0.144 0.000 1.898 185 A HA -0.018 4.303 4.320 0.002 0.000 0.216 185 A C 2.358 179.828 177.584 -0.190 0.000 1.181 185 A CA 1.588 53.507 52.037 -0.196 0.000 0.620 185 A CB -0.770 18.162 19.000 -0.112 0.000 0.819 185 A HN 0.285 nan 8.150 nan 0.000 0.442 186 A N -0.758 121.978 122.820 -0.140 0.000 1.972 186 A HA -0.186 4.135 4.320 0.002 0.000 0.219 186 A C 2.115 179.617 177.584 -0.137 0.000 1.169 186 A CA 1.657 53.620 52.037 -0.123 0.000 0.635 186 A CB -0.429 18.513 19.000 -0.098 0.000 0.810 186 A HN 0.681 nan 8.150 nan 0.000 0.446 187 Q N -0.542 119.151 119.800 -0.179 0.000 2.033 187 Q HA 0.023 4.364 4.340 0.002 0.000 0.196 187 Q C 2.051 178.036 176.000 -0.026 0.000 0.970 187 Q CA 1.143 56.822 55.803 -0.206 0.000 0.828 187 Q CB -0.325 28.159 28.738 -0.423 0.000 0.895 187 Q HN 0.645 nan 8.270 nan 0.000 0.440 188 L N 1.007 122.139 121.223 -0.153 0.000 2.103 188 L HA -0.319 4.022 4.340 0.002 0.000 0.215 188 L C 2.685 179.360 176.870 -0.325 0.000 1.080 188 L CA 1.680 56.350 54.840 -0.282 0.000 0.764 188 L CB -0.534 41.185 42.059 -0.567 0.000 0.890 188 L HN 0.369 nan 8.230 nan 0.000 0.435 189 Q N 0.222 119.873 119.800 -0.250 0.000 2.123 189 Q HA -0.253 4.088 4.340 0.002 0.000 0.199 189 Q C 2.123 178.041 176.000 -0.137 0.000 0.966 189 Q CA 1.667 57.339 55.803 -0.219 0.000 0.845 189 Q CB 0.050 28.685 28.738 -0.171 0.000 0.907 189 Q HN 0.574 nan 8.270 nan 0.000 0.439 190 E N 0.368 120.533 120.200 -0.059 0.000 2.051 190 E HA -0.202 4.149 4.350 0.002 0.000 0.192 190 E C 2.069 178.674 176.600 0.008 0.000 0.991 190 E CA 1.231 57.636 56.400 0.009 0.000 0.799 190 E CB -0.232 29.536 29.700 0.114 0.000 0.748 190 E HN 0.442 nan 8.360 nan 0.000 0.449 191 L N 0.476 121.726 121.223 0.046 0.000 2.013 191 L HA -0.217 4.124 4.340 0.002 0.000 0.212 191 L C 2.619 179.522 176.870 0.055 0.000 1.073 191 L CA 1.191 56.084 54.840 0.089 0.000 0.753 191 L CB -0.546 41.675 42.059 0.271 0.000 0.890 191 L HN 0.183 nan 8.230 nan 0.000 0.432 192 V N 0.012 119.824 119.914 -0.169 0.000 2.343 192 V HA -0.296 3.825 4.120 0.002 0.000 0.247 192 V C 2.745 178.799 176.094 -0.066 0.000 1.051 192 V CA 1.778 63.964 62.300 -0.190 0.000 1.036 192 V CB -0.798 30.779 31.823 -0.410 0.000 0.654 192 V HN 0.498 nan 8.190 nan 0.000 0.451 193 A N -0.384 122.389 122.820 -0.078 0.000 1.902 193 A HA -0.166 4.155 4.320 0.002 0.000 0.217 193 A C 2.374 179.928 177.584 -0.049 0.000 1.181 193 A CA 2.143 54.146 52.037 -0.057 0.000 0.623 193 A CB -0.638 18.331 19.000 -0.051 0.000 0.818 193 A HN 0.347 nan 8.150 nan 0.000 0.443 194 V N -0.287 119.607 119.914 -0.034 0.000 2.453 194 V HA -0.179 3.942 4.120 0.002 0.000 0.247 194 V C 3.030 179.100 176.094 -0.040 0.000 1.048 194 V CA 1.639 63.910 62.300 -0.048 0.000 1.049 194 V CB -1.128 30.665 31.823 -0.050 0.000 0.672 194 V HN 0.618 nan 8.190 nan 0.000 0.457 195 A N 0.660 123.502 122.820 0.038 0.000 1.883 195 A HA -0.269 4.052 4.320 0.002 0.000 0.217 195 A C 2.075 179.663 177.584 0.008 0.000 1.186 195 A CA 2.277 54.372 52.037 0.097 0.000 0.624 195 A CB -0.699 18.467 19.000 0.277 0.000 0.822 195 A HN 0.588 nan 8.150 nan 0.000 0.444 196 N N -0.031 118.653 118.700 -0.028 0.000 2.084 196 N HA -0.139 4.602 4.740 0.002 0.000 0.190 196 N C 1.568 176.883 175.510 -0.325 0.000 1.030 196 N CA 1.617 54.624 53.050 -0.071 0.000 0.849 196 N CB -0.537 37.939 38.487 -0.018 0.000 1.012 196 N HN 0.671 nan 8.380 nan 0.000 0.423 197 E N 0.168 120.110 120.200 -0.431 0.000 2.333 197 E HA -0.019 4.332 4.350 0.002 0.000 0.198 197 E C 0.438 176.600 176.600 -0.731 0.000 1.007 197 E CA 0.572 56.480 56.400 -0.820 0.000 0.845 197 E CB 0.029 29.515 29.700 -0.357 0.000 0.766 197 E HN 0.359 nan 8.360 nan 0.000 0.507 198 N N 0.330 118.779 118.700 -0.419 0.000 2.200 198 N HA -0.007 4.734 4.740 0.002 0.000 0.224 198 N C -0.650 174.704 175.510 -0.260 0.000 1.179 198 N CA 0.169 53.065 53.050 -0.258 0.000 0.877 198 N CB 1.000 39.483 38.487 -0.007 0.000 1.072 198 N HN -0.012 nan 8.380 nan 0.000 0.519 199 E N -0.120 119.875 120.200 -0.342 0.000 2.637 199 E HA -0.136 4.215 4.350 0.002 0.000 0.265 199 E C -0.611 176.037 176.600 0.081 0.000 1.073 199 E CA 0.394 56.690 56.400 -0.173 0.000 0.778 199 E CB -1.874 27.618 29.700 -0.346 0.000 1.362 199 E HN 0.087 nan 8.360 nan 0.000 0.413 200 V N 1.004 120.986 119.914 0.114 0.000 2.472 200 V HA 0.220 4.341 4.120 0.002 0.000 0.290 200 V C 0.522 176.740 176.094 0.208 0.000 1.037 200 V CA -0.645 61.790 62.300 0.225 0.000 0.908 200 V CB 1.816 33.815 31.823 0.294 0.000 0.985 200 V HN -0.059 nan 8.190 nan 0.000 0.454 201 D N 3.300 123.835 120.400 0.224 0.000 2.339 201 D HA 0.190 4.831 4.640 0.002 0.000 0.256 201 D C -0.398 176.038 176.300 0.226 0.000 1.214 201 D CA 0.174 54.294 54.000 0.201 0.000 0.877 201 D CB 0.652 41.560 40.800 0.181 0.000 1.111 201 D HN 0.432 nan 8.370 nan 0.000 0.478 202 F N 3.332 123.339 119.950 0.095 0.000 2.438 202 F HA 0.187 4.716 4.527 0.002 0.000 0.360 202 F C -0.209 175.557 175.800 -0.058 0.000 1.118 202 F CA -0.491 57.566 58.000 0.096 0.000 1.164 202 F CB 0.518 39.567 39.000 0.081 0.000 1.131 202 F HN 0.002 nan 8.300 nan 0.000 0.527 203 V N 7.208 127.072 119.914 -0.084 0.000 2.311 203 V HA 0.028 4.149 4.120 0.002 0.000 0.275 203 V C -0.646 175.370 176.094 -0.129 0.000 1.022 203 V CA -0.806 61.422 62.300 -0.120 0.000 0.830 203 V CB 0.522 32.241 31.823 -0.172 0.000 1.012 203 V HN 0.750 nan 8.190 nan 0.000 0.452 204 W N 5.444 126.637 121.300 -0.177 0.000 2.345 204 W HA 0.614 5.275 4.660 0.002 0.000 0.308 204 W C 0.330 176.775 176.519 -0.123 0.000 1.273 204 W CA -0.146 57.155 57.345 -0.074 0.000 1.243 204 W CB 0.789 30.205 29.460 -0.072 0.000 1.260 204 W HN 0.658 nan 8.180 nan 0.000 0.509 205 A N 7.053 129.399 122.820 -0.791 0.000 2.294 205 A HA 0.786 5.108 4.320 0.002 0.000 0.330 205 A C -1.452 175.499 177.584 -1.055 0.000 1.133 205 A CA -0.816 50.684 52.037 -0.895 0.000 0.836 205 A CB 1.134 19.330 19.000 -1.340 0.000 1.190 205 A HN 0.746 nan 8.150 nan 0.000 0.492 206 I N 0.148 120.295 120.570 -0.704 0.000 2.730 206 I HA 0.379 4.551 4.170 0.002 0.000 0.298 206 I C -0.911 174.804 176.117 -0.669 0.000 1.089 206 I CA -0.461 60.457 61.300 -0.636 0.000 1.041 206 I CB 1.866 39.760 38.000 -0.176 0.000 1.235 206 I HN 0.828 nan 8.210 nan 0.000 0.423 207 H N 8.052 126.563 119.070 -0.932 0.000 2.336 207 H HA 0.406 4.963 4.556 0.002 0.000 0.230 207 H C -2.391 172.525 175.328 -0.688 0.000 1.426 207 H CA -1.631 53.976 56.048 -0.734 0.000 1.359 207 H CB 1.223 30.556 29.762 -0.716 0.000 1.555 207 H HN 0.410 nan 8.280 nan 0.000 0.512 208 P HA 0.132 nan 4.420 nan 0.000 0.267 208 P C 1.483 178.299 177.300 -0.807 0.000 1.289 208 P CA 0.379 62.546 63.100 -1.556 0.000 0.866 208 P CB 0.389 30.729 31.700 -2.266 0.000 1.309 209 G N 1.004 109.438 108.800 -0.609 0.000 2.448 209 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 209 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 209 G C 1.654 176.472 174.900 -0.138 0.000 1.127 209 G CA 0.557 45.520 45.100 -0.228 0.000 0.766 209 G HN 0.244 nan 8.290 nan 0.000 0.552 210 Q N 1.215 120.941 119.800 -0.125 0.000 2.170 210 Q HA -0.084 4.258 4.340 0.002 0.000 0.203 210 Q C 1.403 177.403 176.000 0.000 0.000 0.976 210 Q CA 1.900 57.693 55.803 -0.016 0.000 0.858 210 Q CB -0.029 28.736 28.738 0.044 0.000 0.907 210 Q HN 0.620 nan 8.270 nan 0.000 0.433 211 D N -1.973 118.447 120.400 0.033 0.000 2.540 211 D HA 0.068 4.710 4.640 0.002 0.000 0.229 211 D C 0.115 176.431 176.300 0.027 0.000 1.250 211 D CA -0.422 53.604 54.000 0.043 0.000 0.817 211 D CB -0.687 40.166 40.800 0.088 0.000 1.060 211 D HN 0.329 nan 8.370 nan 0.000 0.508 212 I N 1.238 121.767 120.570 -0.068 0.000 2.648 212 I HA 0.039 4.211 4.170 0.002 0.000 0.284 212 I C -0.179 175.712 176.117 -0.377 0.000 1.153 212 I CA -0.045 61.153 61.300 -0.169 0.000 1.426 212 I CB 0.418 38.140 38.000 -0.464 0.000 1.381 212 I HN -0.235 nan 8.210 nan 0.000 0.571 213 K N 6.499 126.750 120.400 -0.248 0.000 2.138 213 K HA 0.164 4.485 4.320 0.002 0.000 0.263 213 K C -1.077 175.381 176.600 -0.238 0.000 0.965 213 K CA -0.253 55.884 56.287 -0.250 0.000 0.868 213 K CB 0.929 33.382 32.500 -0.079 0.000 1.083 213 K HN 0.653 nan 8.250 nan 0.000 0.443 214 W N 3.389 124.696 121.300 0.012 0.000 2.136 214 W HA 0.018 4.680 4.660 0.002 0.000 0.436 214 W C 0.412 176.914 176.519 -0.029 0.000 0.624 214 W CA -0.610 56.725 57.345 -0.016 0.000 2.276 214 W CB -0.213 29.232 29.460 -0.026 0.000 1.277 214 W HN 0.563 nan 8.180 nan 0.000 0.595 215 N N -0.665 118.116 118.700 0.135 0.000 2.653 215 N HA 0.257 4.998 4.740 0.002 0.000 0.294 215 N C 0.894 176.418 175.510 0.024 0.000 1.305 215 N CA -0.993 52.096 53.050 0.066 0.000 0.827 215 N CB 0.658 39.167 38.487 0.036 0.000 1.415 215 N HN -0.014 nan 8.380 nan 0.000 0.546 216 K N -0.295 120.102 120.400 -0.005 0.000 2.097 216 K HA -0.169 4.152 4.320 0.002 0.000 0.206 216 K C 1.357 177.946 176.600 -0.018 0.000 1.049 216 K CA 1.338 57.606 56.287 -0.032 0.000 0.933 216 K CB -0.091 32.395 32.500 -0.023 0.000 0.717 216 K HN 0.695 nan 8.250 nan 0.000 0.442 217 E N 0.392 120.587 120.200 -0.007 0.000 2.058 217 E HA -0.236 4.115 4.350 0.002 0.000 0.194 217 E C 1.284 177.885 176.600 0.002 0.000 0.997 217 E CA 1.817 58.211 56.400 -0.010 0.000 0.801 217 E CB -0.002 29.686 29.700 -0.019 0.000 0.746 217 E HN 0.340 nan 8.360 nan 0.000 0.450 218 D N -0.111 120.306 120.400 0.028 0.000 2.123 218 D HA -0.113 4.529 4.640 0.002 0.000 0.200 218 D C 1.972 178.350 176.300 0.129 0.000 0.976 218 D CA 0.572 54.641 54.000 0.115 0.000 0.831 218 D CB -0.261 40.633 40.800 0.157 0.000 0.974 218 D HN 0.104 nan 8.370 nan 0.000 0.469 219 R N 0.706 121.230 120.500 0.040 0.000 2.115 219 R HA -0.185 4.157 4.340 0.002 0.000 0.239 219 R C 1.334 177.626 176.300 -0.014 0.000 1.133 219 R CA 1.922 58.000 56.100 -0.036 0.000 0.935 219 R CB -0.145 30.052 30.300 -0.173 0.000 0.853 219 R HN 0.104 nan 8.270 nan 0.000 0.433 220 D N 0.383 120.780 120.400 -0.005 0.000 2.123 220 D HA -0.157 4.484 4.640 0.002 0.000 0.196 220 D C 2.015 178.327 176.300 0.020 0.000 0.992 220 D CA 1.068 55.080 54.000 0.020 0.000 0.833 220 D CB -0.209 40.601 40.800 0.016 0.000 0.954 220 D HN 0.291 nan 8.370 nan 0.000 0.455 221 L N 0.198 121.439 121.223 0.030 0.000 2.093 221 L HA -0.082 4.260 4.340 0.002 0.000 0.208 221 L C 2.513 179.441 176.870 0.096 0.000 1.085 221 L CA 0.395 55.253 54.840 0.030 0.000 0.755 221 L CB -0.257 41.774 42.059 -0.048 0.000 0.904 221 L HN 0.055 nan 8.230 nan 0.000 0.435 222 L N -0.504 120.818 121.223 0.166 0.000 1.989 222 L HA -0.269 4.072 4.340 0.002 0.000 0.211 222 L C 2.493 179.205 176.870 -0.264 0.000 1.071 222 L CA 1.425 56.278 54.840 0.021 0.000 0.749 222 L CB -0.080 41.898 42.059 -0.135 0.000 0.890 222 L HN 0.135 nan 8.230 nan 0.000 0.431 223 L N 0.042 121.141 121.223 -0.207 0.000 2.042 223 L HA -0.197 4.144 4.340 0.002 0.000 0.210 223 L C 2.785 179.565 176.870 -0.149 0.000 1.076 223 L CA 1.930 56.623 54.840 -0.246 0.000 0.749 223 L CB -1.198 40.816 42.059 -0.075 0.000 0.893 223 L HN 0.332 nan 8.230 nan 0.000 0.432 224 A N -0.670 122.123 122.820 -0.044 0.000 1.948 224 A HA -0.300 4.021 4.320 0.002 0.000 0.220 224 A C 2.374 179.977 177.584 0.031 0.000 1.177 224 A CA 2.187 54.225 52.037 0.002 0.000 0.636 224 A CB -0.502 18.505 19.000 0.012 0.000 0.815 224 A HN 0.321 nan 8.150 nan 0.000 0.449 225 K N -0.968 119.466 120.400 0.057 0.000 2.025 225 K HA -0.057 4.264 4.320 0.002 0.000 0.207 225 K C 1.537 178.270 176.600 0.221 0.000 1.049 225 K CA 1.363 57.730 56.287 0.134 0.000 0.933 225 K CB -0.606 32.039 32.500 0.243 0.000 0.714 225 K HN 0.279 nan 8.250 nan 0.000 0.438 226 F N 1.664 121.567 119.950 -0.079 0.000 2.120 226 F HA -0.127 4.401 4.527 0.002 0.000 0.300 226 F C 2.302 178.027 175.800 -0.125 0.000 1.095 226 F CA 1.659 59.528 58.000 -0.219 0.000 1.249 226 F CB -1.096 37.357 39.000 -0.911 0.000 0.995 226 F HN 0.277 nan 8.300 nan 0.000 0.480 227 E N 0.639 120.867 120.200 0.046 0.000 2.077 227 E HA -0.184 4.167 4.350 0.002 0.000 0.193 227 E C 2.049 178.788 176.600 0.232 0.000 0.989 227 E CA 1.436 57.958 56.400 0.202 0.000 0.800 227 E CB -0.100 29.674 29.700 0.124 0.000 0.746 227 E HN 0.026 nan 8.360 nan 0.000 0.452 228 K N -0.098 120.384 120.400 0.136 0.000 2.057 228 K HA -0.095 4.226 4.320 0.002 0.000 0.207 228 K C 2.006 178.639 176.600 0.055 0.000 1.049 228 K CA 1.358 57.693 56.287 0.079 0.000 0.931 228 K CB -0.379 32.137 32.500 0.026 0.000 0.714 228 K HN 0.316 nan 8.250 nan 0.000 0.440 229 M N -0.313 119.317 119.600 0.050 0.000 2.117 229 M HA -0.145 4.336 4.480 0.002 0.000 0.262 229 M C 2.230 178.604 176.300 0.123 0.000 1.065 229 M CA 1.312 56.581 55.300 -0.052 0.000 1.114 229 M CB -1.262 31.249 32.600 -0.148 0.000 1.361 229 M HN 0.087 nan 8.290 nan 0.000 0.408 230 Y N 1.771 122.250 120.300 0.299 0.000 2.151 230 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 230 Y C 2.421 178.386 175.900 0.108 0.000 1.166 230 Y CA 2.017 60.303 58.100 0.309 0.000 1.163 230 Y CB -0.246 38.464 38.460 0.417 0.000 0.974 230 Y HN 0.354 nan 8.280 nan 0.000 0.511 231 Q N -0.300 119.638 119.800 0.230 0.000 2.224 231 Q HA -0.132 4.210 4.340 0.002 0.000 0.203 231 Q C 1.934 177.907 176.000 -0.045 0.000 0.970 231 Q CA 1.365 57.224 55.803 0.093 0.000 0.865 231 Q CB -0.119 28.677 28.738 0.096 0.000 0.922 231 Q HN 0.531 nan 8.270 nan 0.000 0.445 232 L N -1.172 119.993 121.223 -0.096 0.000 2.554 232 L HA 0.103 4.444 4.340 0.002 0.000 0.226 232 L C 1.173 177.898 176.870 -0.241 0.000 1.137 232 L CA 0.585 55.315 54.840 -0.185 0.000 0.863 232 L CB 0.024 41.929 42.059 -0.258 0.000 0.985 232 L HN 0.440 nan 8.230 nan 0.000 0.451 233 G N -0.511 108.137 108.800 -0.253 0.000 2.184 233 G HA2 -0.217 3.744 3.960 0.002 0.000 0.206 233 G HA3 -0.217 3.744 3.960 0.002 0.000 0.206 233 G C 0.198 174.910 174.900 -0.314 0.000 0.995 233 G CA -0.226 44.699 45.100 -0.292 0.000 0.651 233 G HN 0.033 nan 8.290 nan 0.000 0.511 234 V N 1.711 121.437 119.914 -0.313 0.000 2.585 234 V HA 0.401 4.522 4.120 0.002 0.000 0.296 234 V C 1.369 177.336 176.094 -0.212 0.000 1.035 234 V CA 0.238 62.339 62.300 -0.333 0.000 1.084 234 V CB 1.360 32.901 31.823 -0.470 0.000 0.953 234 V HN 0.319 nan 8.190 nan 0.000 0.483 235 R N 1.844 122.244 120.500 -0.167 0.000 2.509 235 R HA 0.302 4.643 4.340 0.002 0.000 0.297 235 R C -0.081 176.277 176.300 0.096 0.000 0.951 235 R CA 0.012 56.143 56.100 0.052 0.000 1.103 235 R CB 0.970 31.284 30.300 0.023 0.000 1.283 235 R HN 0.657 nan 8.270 nan 0.000 0.534 236 S N 0.134 115.739 115.700 -0.159 0.000 2.570 236 S HA 0.737 5.208 4.470 0.002 0.000 0.286 236 S C -0.940 173.402 174.600 -0.429 0.000 1.099 236 S CA -0.475 57.685 58.200 -0.067 0.000 0.913 236 S CB 1.919 65.112 63.200 -0.012 0.000 1.085 236 S HN 0.019 nan 8.310 nan 0.000 0.480 237 F N 0.407 120.348 119.950 -0.014 0.000 2.613 237 F HA 0.798 5.326 4.527 0.002 0.000 0.310 237 F C 0.062 175.809 175.800 -0.089 0.000 1.085 237 F CA -0.721 57.196 58.000 -0.138 0.000 0.945 237 F CB 1.942 40.684 39.000 -0.431 0.000 1.298 237 F HN 0.764 nan 8.300 nan 0.000 0.455 238 A N 1.038 123.880 122.820 0.037 0.000 2.515 238 A HA 0.911 5.232 4.320 0.002 0.000 0.296 238 A C -1.958 175.601 177.584 -0.041 0.000 1.094 238 A CA -0.802 51.224 52.037 -0.018 0.000 0.718 238 A CB 1.787 20.674 19.000 -0.188 0.000 1.307 238 A HN 0.519 nan 8.150 nan 0.000 0.408 239 V N 1.580 121.503 119.914 0.014 0.000 2.444 239 V HA 0.542 4.664 4.120 0.002 0.000 0.294 239 V C -1.417 174.627 176.094 -0.084 0.000 1.022 239 V CA -0.426 61.773 62.300 -0.168 0.000 0.850 239 V CB 1.147 32.910 31.823 -0.100 0.000 0.992 239 V HN 0.660 nan 8.190 nan 0.000 0.426 240 F N 4.358 124.090 119.950 -0.363 0.000 2.427 240 F HA 0.601 5.129 4.527 0.002 0.000 0.346 240 F C 0.140 175.652 175.800 -0.480 0.000 1.120 240 F CA -1.734 56.162 58.000 -0.173 0.000 1.033 240 F CB 1.412 40.489 39.000 0.128 0.000 1.126 240 F HN 0.396 nan 8.300 nan 0.000 0.462 241 F N 1.237 121.309 119.950 0.202 0.000 2.850 241 F HA 0.161 4.690 4.527 0.003 0.000 0.306 241 F C 0.414 176.285 175.800 0.118 0.000 1.162 241 F CA -0.938 57.103 58.000 0.068 0.000 1.327 241 F CB -0.169 38.918 39.000 0.144 0.000 0.953 241 F HN 0.255 nan 8.300 nan 0.000 0.507 242 D N -1.017 119.541 120.400 0.265 0.000 2.255 242 D HA 0.096 4.738 4.640 0.002 0.000 0.249 242 D C -0.042 176.481 176.300 0.372 0.000 1.078 242 D CA -0.214 53.938 54.000 0.254 0.000 0.896 242 D CB 1.078 41.744 40.800 -0.223 0.000 1.194 242 D HN 0.018 nan 8.370 nan 0.000 0.429 243 D N 0.101 120.747 120.400 0.410 0.000 2.746 243 D HA -0.142 4.499 4.640 0.002 0.000 0.241 243 D C -0.143 176.326 176.300 0.281 0.000 1.140 243 D CA 0.699 54.920 54.000 0.368 0.000 0.707 243 D CB -1.454 39.582 40.800 0.392 0.000 1.034 243 D HN 0.654 nan 8.370 nan 0.000 0.423 244 I N -3.656 117.030 120.570 0.193 0.000 3.095 244 I HA 0.758 4.929 4.170 0.002 0.000 0.310 244 I C -0.127 176.034 176.117 0.073 0.000 1.196 244 I CA -0.931 60.444 61.300 0.125 0.000 0.985 244 I CB 2.565 40.611 38.000 0.077 0.000 1.250 244 I HN -0.015 nan 8.210 nan 0.000 0.446 245 S N 1.477 117.206 115.700 0.048 0.000 2.632 245 S HA 1.020 5.492 4.470 0.002 0.000 0.289 245 S C 0.017 174.635 174.600 0.029 0.000 1.115 245 S CA -0.135 58.078 58.200 0.022 0.000 0.889 245 S CB 1.404 64.605 63.200 0.002 0.000 1.116 245 S HN 2.314 nan 8.310 nan 0.000 0.486 246 G N 1.229 110.045 108.800 0.028 0.000 2.482 246 G HA2 -0.146 3.815 3.960 0.002 0.000 0.214 246 G HA3 -0.146 3.815 3.960 0.002 0.000 0.214 246 G C 0.189 175.136 174.900 0.078 0.000 1.271 246 G CA 0.162 45.285 45.100 0.037 0.000 0.944 246 G HN 0.667 nan 8.290 nan 0.000 0.568 247 E N 0.847 121.098 120.200 0.084 0.000 2.208 247 E HA -0.017 4.335 4.350 0.002 0.000 0.193 247 E C 2.633 179.439 176.600 0.343 0.000 0.988 247 E CA 1.332 57.851 56.400 0.198 0.000 0.828 247 E CB -0.731 29.060 29.700 0.152 0.000 0.763 247 E HN 0.900 nan 8.360 nan 0.000 0.478 248 G N 1.601 110.473 108.800 0.121 0.000 2.564 248 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 248 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 248 G C 1.555 176.648 174.900 0.323 0.000 1.124 248 G CA 1.538 46.743 45.100 0.176 0.000 0.764 248 G HN 0.380 nan 8.290 nan 0.000 0.550 249 T N -2.313 112.388 114.554 0.245 0.000 3.086 249 T HA 0.139 4.490 4.350 0.002 0.000 0.250 249 T C 0.875 175.706 174.700 0.218 0.000 1.074 249 T CA -0.455 61.760 62.100 0.192 0.000 0.988 249 T CB -0.004 68.927 68.868 0.104 0.000 0.988 249 T HN 0.116 nan 8.240 nan 0.000 0.530 250 N N 3.410 122.223 118.700 0.189 0.000 2.431 250 N HA 0.107 4.848 4.740 0.002 0.000 0.265 250 N C -1.495 173.931 175.510 -0.141 0.000 1.184 250 N CA -1.853 51.213 53.050 0.027 0.000 0.943 250 N CB 1.699 40.152 38.487 -0.057 0.000 1.080 250 N HN 0.105 nan 8.380 nan 0.000 0.477 251 P HA -0.132 nan 4.420 nan 0.000 0.218 251 P C 1.067 178.140 177.300 -0.379 0.000 1.152 251 P CA 0.962 63.823 63.100 -0.399 0.000 0.826 251 P CB 0.469 31.792 31.700 -0.630 0.000 0.790 252 Q N 0.958 120.567 119.800 -0.317 0.000 2.061 252 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 252 Q C 2.170 177.925 176.000 -0.409 0.000 0.984 252 Q CA 1.978 57.599 55.803 -0.304 0.000 0.846 252 Q CB -0.685 27.907 28.738 -0.242 0.000 0.902 252 Q HN 0.002 nan 8.270 nan 0.000 0.421 253 K N 0.043 120.064 120.400 -0.631 0.000 2.148 253 K HA -0.104 4.218 4.320 0.002 0.000 0.204 253 K C 2.150 178.207 176.600 -0.905 0.000 1.050 253 K CA 1.295 56.959 56.287 -1.039 0.000 0.942 253 K CB -0.093 31.074 32.500 -2.222 0.000 0.724 253 K HN 0.462 nan 8.250 nan 0.000 0.446 254 Q N 0.249 119.632 119.800 -0.694 0.000 2.050 254 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 254 Q C 2.197 178.054 176.000 -0.238 0.000 0.980 254 Q CA 1.586 57.087 55.803 -0.504 0.000 0.840 254 Q CB -0.247 28.055 28.738 -0.726 0.000 0.898 254 Q HN 0.315 nan 8.270 nan 0.000 0.424 255 A N 1.346 124.021 122.820 -0.241 0.000 1.883 255 A HA -0.266 4.055 4.320 0.002 0.000 0.217 255 A C 1.853 179.392 177.584 -0.076 0.000 1.186 255 A CA 1.723 53.683 52.037 -0.128 0.000 0.624 255 A CB -0.544 18.364 19.000 -0.153 0.000 0.822 255 A HN 0.356 nan 8.150 nan 0.000 0.444 256 E N -0.896 119.224 120.200 -0.133 0.000 2.085 256 E HA -0.217 4.134 4.350 0.002 0.000 0.194 256 E C 1.953 178.566 176.600 0.021 0.000 0.994 256 E CA 1.407 57.763 56.400 -0.073 0.000 0.801 256 E CB -0.250 29.362 29.700 -0.146 0.000 0.743 256 E HN 0.587 nan 8.360 nan 0.000 0.453 257 L N 0.505 121.739 121.223 0.018 0.000 2.072 257 L HA -0.119 4.223 4.340 0.002 0.000 0.205 257 L C 1.997 178.988 176.870 0.202 0.000 1.079 257 L CA 1.232 56.156 54.840 0.140 0.000 0.752 257 L CB -0.198 42.005 42.059 0.239 0.000 0.906 257 L HN 0.108 nan 8.230 nan 0.000 0.436 258 L N 0.311 121.643 121.223 0.182 0.000 2.042 258 L HA -0.212 4.129 4.340 0.002 0.000 0.210 258 L C 2.318 179.288 176.870 0.167 0.000 1.076 258 L CA 1.587 56.545 54.840 0.198 0.000 0.749 258 L CB -1.703 40.469 42.059 0.189 0.000 0.893 258 L HN 0.442 nan 8.230 nan 0.000 0.432 259 N N -0.951 117.825 118.700 0.126 0.000 2.244 259 N HA -0.227 4.514 4.740 0.002 0.000 0.183 259 N C 1.773 177.363 175.510 0.135 0.000 1.016 259 N CA 0.948 54.061 53.050 0.106 0.000 0.866 259 N CB -0.413 38.113 38.487 0.065 0.000 0.980 259 N HN 0.383 nan 8.380 nan 0.000 0.430 260 Y N 1.272 121.601 120.300 0.049 0.000 2.200 260 Y HA -0.001 4.550 4.550 0.002 0.000 0.290 260 Y C 2.128 178.074 175.900 0.077 0.000 1.137 260 Y CA 1.181 59.312 58.100 0.051 0.000 1.163 260 Y CB -0.230 38.254 38.460 0.039 0.000 0.988 260 Y HN -0.067 nan 8.280 nan 0.000 0.518 261 I N 0.209 120.921 120.570 0.236 0.000 2.208 261 I HA -0.317 3.854 4.170 0.002 0.000 0.245 261 I C 2.217 178.439 176.117 0.175 0.000 1.097 261 I CA 1.818 63.236 61.300 0.197 0.000 1.363 261 I CB -0.480 37.673 38.000 0.256 0.000 1.051 261 I HN 0.276 nan 8.210 nan 0.000 0.413 262 D N 1.045 121.532 120.400 0.145 0.000 2.087 262 D HA -0.229 4.412 4.640 0.002 0.000 0.192 262 D C 2.066 178.388 176.300 0.036 0.000 0.993 262 D CA 1.771 55.836 54.000 0.108 0.000 0.828 262 D CB -0.006 40.852 40.800 0.096 0.000 0.968 262 D HN 0.324 nan 8.370 nan 0.000 0.448 263 E N -0.914 119.275 120.200 -0.019 0.000 2.152 263 E HA -0.072 4.279 4.350 0.002 0.000 0.192 263 E C 1.670 178.195 176.600 -0.125 0.000 0.983 263 E CA 0.748 57.107 56.400 -0.068 0.000 0.818 263 E CB 0.207 29.865 29.700 -0.070 0.000 0.758 263 E HN 0.115 nan 8.360 nan 0.000 0.467 264 K N -0.963 119.311 120.400 -0.211 0.000 2.353 264 K HA 0.113 4.434 4.320 0.002 0.000 0.195 264 K C 0.668 177.259 176.600 -0.014 0.000 1.031 264 K CA 0.215 56.373 56.287 -0.215 0.000 1.079 264 K CB 0.604 32.793 32.500 -0.519 0.000 0.857 264 K HN 0.102 nan 8.250 nan 0.000 0.535 265 F N -0.062 119.801 119.950 -0.146 0.000 1.964 265 F HA 0.260 4.788 4.527 0.002 0.000 0.248 265 F C 1.772 177.513 175.800 -0.098 0.000 1.051 265 F CA 0.576 58.502 58.000 -0.124 0.000 1.221 265 F CB -0.376 38.571 39.000 -0.089 0.000 1.497 265 F HN -0.163 nan 8.300 nan 0.000 0.653 266 A N 0.206 123.007 122.820 -0.031 0.000 1.972 266 A HA -0.130 4.191 4.320 0.002 0.000 0.219 266 A C 1.614 179.146 177.584 -0.087 0.000 1.169 266 A CA 1.712 53.700 52.037 -0.082 0.000 0.635 266 A CB -0.565 18.491 19.000 0.094 0.000 0.810 266 A HN 0.578 nan 8.150 nan 0.000 0.446 267 Q N -0.916 118.848 119.800 -0.061 0.000 2.319 267 Q HA 0.204 4.545 4.340 0.002 0.000 0.202 267 Q C 1.412 177.364 176.000 -0.081 0.000 0.896 267 Q CA 0.402 56.174 55.803 -0.051 0.000 0.942 267 Q CB 0.439 29.162 28.738 -0.025 0.000 1.083 267 Q HN 0.495 nan 8.270 nan 0.000 0.510 268 V N -0.049 119.784 119.914 -0.134 0.000 3.048 268 V HA 0.043 4.164 4.120 0.002 0.000 0.241 268 V C 0.677 176.656 176.094 -0.193 0.000 1.129 268 V CA 0.561 62.777 62.300 -0.140 0.000 1.128 268 V CB 0.323 32.073 31.823 -0.123 0.000 0.849 268 V HN 0.069 nan 8.190 nan 0.000 0.475 269 K N 1.709 121.911 120.400 -0.329 0.000 2.295 269 K HA 0.197 4.518 4.320 0.002 0.000 0.270 269 K C -1.499 175.024 176.600 -0.129 0.000 1.011 269 K CA -1.920 54.171 56.287 -0.326 0.000 0.953 269 K CB 0.335 32.484 32.500 -0.585 0.000 0.956 269 K HN 0.062 nan 8.250 nan 0.000 0.477 270 P HA -0.101 nan 4.420 nan 0.000 0.223 270 P C -0.211 177.112 177.300 0.038 0.000 1.151 270 P CA 1.241 64.348 63.100 0.012 0.000 0.787 270 P CB 0.310 32.033 31.700 0.038 0.000 0.788 271 D N -1.840 118.605 120.400 0.076 0.000 2.914 271 D HA 0.143 4.784 4.640 0.002 0.000 0.349 271 D C -0.054 176.319 176.300 0.122 0.000 1.540 271 D CA -0.361 53.694 54.000 0.091 0.000 0.778 271 D CB -0.864 39.988 40.800 0.087 0.000 1.213 271 D HN 0.135 nan 8.370 nan 0.000 0.451 272 I N 1.011 121.647 120.570 0.109 0.000 2.395 272 I HA 0.169 4.340 4.170 0.002 0.000 0.289 272 I C 0.778 176.980 176.117 0.142 0.000 1.023 272 I CA -0.393 60.999 61.300 0.154 0.000 1.350 272 I CB 1.082 39.146 38.000 0.106 0.000 1.409 272 I HN -0.064 nan 8.210 nan 0.000 0.507 273 N N 4.634 123.431 118.700 0.161 0.000 2.433 273 N HA 0.070 4.811 4.740 0.002 0.000 0.213 273 N C -0.043 175.556 175.510 0.149 0.000 1.032 273 N CA 0.513 53.655 53.050 0.154 0.000 1.047 273 N CB 0.097 38.676 38.487 0.153 0.000 1.293 273 N HN 0.583 nan 8.380 nan 0.000 0.524 274 Q N 0.490 120.352 119.800 0.104 0.000 2.235 274 Q HA 0.570 4.911 4.340 0.002 0.000 0.256 274 Q C -1.125 174.930 176.000 0.092 0.000 0.951 274 Q CA -0.601 55.216 55.803 0.023 0.000 0.890 274 Q CB 2.591 31.222 28.738 -0.177 0.000 1.279 274 Q HN 0.122 nan 8.270 nan 0.000 0.444 275 L N 2.157 123.434 121.223 0.090 0.000 2.441 275 L HA 0.555 4.897 4.340 0.002 0.000 0.270 275 L C -1.764 175.157 176.870 0.084 0.000 0.973 275 L CA -0.563 54.363 54.840 0.143 0.000 0.842 275 L CB 1.991 44.165 42.059 0.191 0.000 1.239 275 L HN 0.468 nan 8.230 nan 0.000 0.406 276 V N 5.576 125.529 119.914 0.065 0.000 2.709 276 V HA 0.685 4.806 4.120 0.002 0.000 0.308 276 V C -0.288 175.882 176.094 0.127 0.000 1.062 276 V CA -0.532 61.765 62.300 -0.005 0.000 0.901 276 V CB 1.923 33.629 31.823 -0.195 0.000 1.003 276 V HN 0.895 nan 8.190 nan 0.000 0.425 277 M N 3.765 123.469 119.600 0.173 0.000 2.535 277 M HA 0.789 5.270 4.480 0.002 0.000 0.314 277 M C -0.880 175.615 176.300 0.325 0.000 1.153 277 M CA -0.251 55.232 55.300 0.305 0.000 0.924 277 M CB 1.535 34.342 32.600 0.345 0.000 1.710 277 M HN 0.554 nan 8.290 nan 0.000 0.451 278 C N 5.163 124.712 119.300 0.415 0.000 2.303 278 C HA 0.875 5.336 4.460 0.002 0.000 0.326 278 C C -2.264 172.927 174.990 0.335 0.000 1.285 278 C CA -1.402 57.748 59.018 0.219 0.000 1.675 278 C CB 1.036 28.659 27.740 -0.194 0.000 2.289 278 C HN 0.812 nan 8.230 nan 0.000 0.512 279 P HA 0.254 nan 4.420 nan 0.000 0.276 279 P C 0.438 177.988 177.300 0.417 0.000 1.261 279 P CA 0.098 63.488 63.100 0.484 0.000 0.800 279 P CB 0.766 32.805 31.700 0.565 0.000 1.066 280 T N -0.967 113.792 114.554 0.342 0.000 2.851 280 T HA -0.048 4.303 4.350 0.002 0.000 0.262 280 T C 0.505 175.147 174.700 -0.097 0.000 1.043 280 T CA 1.231 63.390 62.100 0.098 0.000 1.140 280 T CB -0.309 68.537 68.868 -0.036 0.000 0.872 280 T HN 0.477 nan 8.240 nan 0.000 0.446 281 E N 1.723 121.716 120.200 -0.344 0.000 1.941 281 E HA 0.125 4.476 4.350 0.002 0.000 0.275 281 E C -0.451 176.235 176.600 0.145 0.000 1.113 281 E CA -0.281 56.041 56.400 -0.129 0.000 0.878 281 E CB 0.328 29.970 29.700 -0.097 0.000 1.070 281 E HN 0.665 nan 8.360 nan 0.000 0.399 282 Y N 1.897 122.152 120.300 -0.075 0.000 2.555 282 Y HA 0.288 4.840 4.550 0.003 0.000 0.259 282 Y C -0.325 174.903 175.900 -1.119 0.000 1.179 282 Y CA -1.163 56.748 58.100 -0.316 0.000 1.230 282 Y CB -0.256 37.955 38.460 -0.416 0.000 1.146 282 Y HN 0.292 nan 8.280 nan 0.000 0.526 283 N N -1.885 116.134 118.700 -1.134 0.000 2.859 283 N HA 0.154 4.895 4.740 0.002 0.000 0.250 283 N C -0.058 175.154 175.510 -0.497 0.000 1.341 283 N CA -1.051 51.188 53.050 -1.352 0.000 0.881 283 N CB 1.336 39.243 38.487 -0.966 0.000 1.516 283 N HN -0.038 nan 8.380 nan 0.000 0.503 284 K N 0.171 120.445 120.400 -0.209 0.000 2.057 284 K HA -0.159 4.162 4.320 0.002 0.000 0.207 284 K C 1.436 177.983 176.600 -0.089 0.000 1.049 284 K CA 2.103 58.350 56.287 -0.067 0.000 0.931 284 K CB -0.254 32.011 32.500 -0.391 0.000 0.714 284 K HN 0.697 nan 8.250 nan 0.000 0.440 285 S N -0.702 114.937 115.700 -0.102 0.000 2.402 285 S HA -0.136 4.335 4.470 0.002 0.000 0.229 285 S C 1.491 176.178 174.600 0.146 0.000 1.021 285 S CA 0.589 58.791 58.200 0.003 0.000 0.974 285 S CB -0.440 62.765 63.200 0.008 0.000 0.800 285 S HN 0.422 nan 8.310 nan 0.000 0.484 286 W N 2.714 123.884 121.300 -0.217 0.000 3.139 286 W HA 0.481 5.142 4.660 0.003 0.000 0.260 286 W C 1.082 177.514 176.519 -0.145 0.000 1.312 286 W CA -0.845 56.359 57.345 -0.236 0.000 1.606 286 W CB -0.733 28.470 29.460 -0.428 0.000 1.118 286 W HN 0.322 nan 8.180 nan 0.000 0.675 287 S N 1.692 117.499 115.700 0.177 0.000 2.465 287 S HA 0.121 4.592 4.470 0.002 0.000 0.279 287 S C -0.040 174.668 174.600 0.180 0.000 1.201 287 S CA -0.601 57.744 58.200 0.242 0.000 1.053 287 S CB 0.176 63.672 63.200 0.492 0.000 0.953 287 S HN 0.103 nan 8.310 nan 0.000 0.488 288 N N 6.426 125.203 118.700 0.129 0.000 2.400 288 N HA 0.261 5.002 4.740 0.002 0.000 0.267 288 N C -2.332 173.257 175.510 0.132 0.000 1.208 288 N CA -1.626 51.476 53.050 0.086 0.000 0.951 288 N CB 0.430 38.940 38.487 0.038 0.000 1.227 288 N HN 0.441 nan 8.380 nan 0.000 0.488 289 P HA -0.039 nan 4.420 nan 0.000 0.264 289 P C -0.345 177.022 177.300 0.112 0.000 1.179 289 P CA 0.361 63.554 63.100 0.156 0.000 0.763 289 P CB 0.404 32.176 31.700 0.119 0.000 0.806 290 N N -1.174 117.593 118.700 0.112 0.000 2.815 290 N HA -0.149 4.592 4.740 0.002 0.000 0.247 290 N C 0.778 176.324 175.510 0.060 0.000 1.030 290 N CA 1.652 54.744 53.050 0.070 0.000 0.881 290 N CB -1.659 36.862 38.487 0.056 0.000 1.134 290 N HN 0.688 nan 8.380 nan 0.000 0.582 291 G N -0.169 108.680 108.800 0.081 0.000 2.528 291 G HA2 0.443 4.404 3.960 0.002 0.000 0.289 291 G HA3 0.443 4.404 3.960 0.002 0.000 0.289 291 G C 0.546 175.495 174.900 0.081 0.000 1.192 291 G CA -0.319 44.829 45.100 0.080 0.000 0.921 291 G HN 0.265 nan 8.290 nan 0.000 0.512 292 N N -1.292 117.455 118.700 0.078 0.000 2.235 292 N HA 0.106 4.847 4.740 0.002 0.000 0.231 292 N C 0.670 176.207 175.510 0.046 0.000 1.177 292 N CA -0.410 52.663 53.050 0.039 0.000 0.874 292 N CB 0.502 38.989 38.487 -0.000 0.000 1.097 292 N HN 0.581 nan 8.380 nan 0.000 0.518 293 Y N 1.077 121.382 120.300 0.009 0.000 2.133 293 Y HA -0.049 4.502 4.550 0.001 0.000 0.287 293 Y C 1.533 177.438 175.900 0.008 0.000 1.134 293 Y CA 1.551 59.658 58.100 0.012 0.000 1.133 293 Y CB 0.035 38.523 38.460 0.047 0.000 0.987 293 Y HN 0.042 nan 8.280 nan 0.000 0.502 294 L N -0.347 120.978 121.223 0.170 0.000 2.156 294 L HA -0.151 4.191 4.340 0.002 0.000 0.208 294 L C 2.575 179.385 176.870 -0.100 0.000 1.095 294 L CA 1.615 56.487 54.840 0.053 0.000 0.770 294 L CB -0.830 41.286 42.059 0.095 0.000 0.914 294 L HN 0.408 nan 8.230 nan 0.000 0.439 295 T N -4.748 109.748 114.554 -0.096 0.000 2.821 295 T HA -0.160 4.191 4.350 0.002 0.000 0.267 295 T C 1.821 176.444 174.700 -0.128 0.000 1.046 295 T CA 1.592 63.621 62.100 -0.117 0.000 1.139 295 T CB -0.670 68.136 68.868 -0.102 0.000 0.871 295 T HN 0.151 nan 8.240 nan 0.000 0.454 296 T N 2.322 116.786 114.554 -0.151 0.000 2.720 296 T HA 0.065 4.417 4.350 0.002 0.000 0.268 296 T C 1.863 176.439 174.700 -0.207 0.000 1.037 296 T CA 1.184 63.176 62.100 -0.180 0.000 1.144 296 T CB -0.490 68.248 68.868 -0.217 0.000 0.864 296 T HN 0.286 nan 8.240 nan 0.000 0.444 297 L N 0.358 121.424 121.223 -0.262 0.000 2.056 297 L HA 0.010 4.351 4.340 0.002 0.000 0.207 297 L C 3.006 179.806 176.870 -0.117 0.000 1.078 297 L CA 1.402 56.115 54.840 -0.212 0.000 0.749 297 L CB -0.920 41.006 42.059 -0.222 0.000 0.901 297 L HN 0.367 nan 8.230 nan 0.000 0.433 298 G N -0.640 108.095 108.800 -0.110 0.000 2.408 298 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 298 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 298 G C 1.071 175.928 174.900 -0.070 0.000 1.150 298 G CA 0.673 45.724 45.100 -0.081 0.000 0.776 298 G HN 0.297 nan 8.290 nan 0.000 0.542 299 D N 0.137 120.488 120.400 -0.083 0.000 2.194 299 D HA 0.023 4.664 4.640 0.002 0.000 0.204 299 D C 2.371 178.635 176.300 -0.061 0.000 0.964 299 D CA 0.720 54.678 54.000 -0.069 0.000 0.846 299 D CB 0.119 40.874 40.800 -0.074 0.000 0.962 299 D HN 0.137 nan 8.370 nan 0.000 0.490 300 K N -0.074 120.281 120.400 -0.074 0.000 2.276 300 K HA 0.179 4.500 4.320 0.002 0.000 0.198 300 K C 0.928 177.502 176.600 -0.043 0.000 1.052 300 K CA -0.135 56.113 56.287 -0.066 0.000 0.984 300 K CB 0.291 32.734 32.500 -0.095 0.000 0.836 300 K HN 0.166 nan 8.250 nan 0.000 0.490 301 L N 3.400 124.600 121.223 -0.038 0.000 2.455 301 L HA 0.004 4.345 4.340 0.002 0.000 0.272 301 L C 0.055 176.933 176.870 0.014 0.000 1.174 301 L CA -0.232 54.606 54.840 -0.003 0.000 0.869 301 L CB 0.121 42.188 42.059 0.014 0.000 1.130 301 L HN 0.102 nan 8.230 nan 0.000 0.474 302 N N 6.074 124.792 118.700 0.030 0.000 2.292 302 N HA -0.045 4.696 4.740 0.002 0.000 0.258 302 N C -1.364 174.173 175.510 0.045 0.000 1.261 302 N CA -1.012 52.060 53.050 0.036 0.000 0.845 302 N CB 0.340 38.855 38.487 0.047 0.000 1.064 302 N HN 0.391 nan 8.380 nan 0.000 0.471 303 P HA -0.163 nan 4.420 nan 0.000 0.220 303 P C 0.753 178.094 177.300 0.068 0.000 1.144 303 P CA 1.275 64.402 63.100 0.044 0.000 0.800 303 P CB 0.151 31.871 31.700 0.033 0.000 0.772 304 S N -1.554 114.191 115.700 0.076 0.000 2.562 304 S HA 0.060 4.531 4.470 0.002 0.000 0.221 304 S C 0.947 175.618 174.600 0.119 0.000 0.975 304 S CA -0.227 58.033 58.200 0.100 0.000 0.918 304 S CB -0.913 62.342 63.200 0.093 0.000 0.772 304 S HN 0.050 nan 8.310 nan 0.000 0.531 305 I N 2.962 123.597 120.570 0.108 0.000 2.395 305 I HA 0.206 4.377 4.170 0.002 0.000 0.289 305 I C 0.148 176.338 176.117 0.123 0.000 1.023 305 I CA -0.636 60.734 61.300 0.117 0.000 1.350 305 I CB 0.853 38.922 38.000 0.115 0.000 1.409 305 I HN 0.157 nan 8.210 nan 0.000 0.507 306 Q N 6.457 126.327 119.800 0.117 0.000 2.306 306 Q HA 0.540 4.881 4.340 0.002 0.000 0.241 306 Q C -0.593 175.477 176.000 0.118 0.000 0.948 306 Q CA -0.237 55.647 55.803 0.136 0.000 0.886 306 Q CB 2.048 30.846 28.738 0.100 0.000 1.227 306 Q HN 0.523 nan 8.270 nan 0.000 0.457 307 I N 1.923 122.596 120.570 0.172 0.000 2.466 307 I HA 0.315 4.486 4.170 0.002 0.000 0.289 307 I C -0.021 176.258 176.117 0.270 0.000 1.026 307 I CA -0.447 60.970 61.300 0.195 0.000 1.078 307 I CB 1.450 39.551 38.000 0.170 0.000 1.249 307 I HN 0.349 nan 8.210 nan 0.000 0.429 308 M N 5.115 124.877 119.600 0.269 0.000 2.227 308 M HA 0.378 4.860 4.480 0.002 0.000 0.316 308 M C -0.852 175.719 176.300 0.451 0.000 1.144 308 M CA 0.053 55.553 55.300 0.333 0.000 1.121 308 M CB 1.694 34.441 32.600 0.245 0.000 1.440 308 M HN 0.584 nan 8.290 nan 0.000 0.473 309 W N 0.601 121.988 121.300 0.145 0.000 3.818 309 W HA 0.170 4.831 4.660 0.001 0.000 0.283 309 W C -0.700 175.861 176.519 0.070 0.000 1.265 309 W CA -0.539 56.872 57.345 0.111 0.000 1.226 309 W CB 1.597 31.151 29.460 0.157 0.000 1.281 309 W HN 0.779 nan 8.180 nan 0.000 0.539 310 T N 1.154 115.396 114.554 -0.519 0.000 3.085 310 T HA 0.517 4.868 4.350 0.002 0.000 0.264 310 T C 0.656 175.133 174.700 -0.372 0.000 1.019 310 T CA 0.830 62.711 62.100 -0.366 0.000 0.910 310 T CB 0.629 69.198 68.868 -0.499 0.000 1.059 310 T HN 1.342 nan 8.240 nan 0.000 0.542 311 G N 1.304 109.735 108.800 -0.615 0.000 2.337 311 G HA2 -0.126 3.836 3.960 0.002 0.000 0.197 311 G HA3 -0.126 3.836 3.960 0.002 0.000 0.197 311 G C -0.392 174.386 174.900 -0.203 0.000 1.238 311 G CA 0.010 45.026 45.100 -0.140 0.000 1.119 311 G HN 0.131 nan 8.290 nan 0.000 0.514 312 D N 0.860 121.236 120.400 -0.041 0.000 2.317 312 D HA 0.222 4.863 4.640 0.002 0.000 0.211 312 D C 1.423 177.601 176.300 -0.205 0.000 0.966 312 D CA 1.008 54.961 54.000 -0.080 0.000 0.876 312 D CB 0.145 40.921 40.800 -0.040 0.000 0.927 312 D HN 0.453 nan 8.370 nan 0.000 0.519 313 R N -1.620 118.721 120.500 -0.265 0.000 2.817 313 R HA 0.323 4.664 4.340 0.002 0.000 0.268 313 R C 0.960 176.962 176.300 -0.498 0.000 1.027 313 R CA -0.732 55.173 56.100 -0.324 0.000 0.928 313 R CB 1.544 31.734 30.300 -0.183 0.000 1.228 313 R HN -0.291 nan 8.270 nan 0.000 0.469 314 V N 0.941 120.462 119.914 -0.656 0.000 2.317 314 V HA -0.187 3.934 4.120 0.002 0.000 0.251 314 V C 0.738 176.404 176.094 -0.714 0.000 1.065 314 V CA 1.773 63.552 62.300 -0.869 0.000 1.049 314 V CB -0.448 30.684 31.823 -1.152 0.000 0.651 314 V HN 0.423 nan 8.190 nan 0.000 0.450 315 I N 0.036 120.224 120.570 -0.636 0.000 2.447 315 I HA 0.564 4.735 4.170 0.002 0.000 0.287 315 I C -0.290 175.534 176.117 -0.489 0.000 1.023 315 I CA 0.230 61.139 61.300 -0.650 0.000 1.083 315 I CB 1.869 39.377 38.000 -0.820 0.000 1.245 315 I HN 0.204 nan 8.210 nan 0.000 0.434 316 S N 2.842 118.342 115.700 -0.334 0.000 2.587 316 S HA 0.651 5.122 4.470 0.002 0.000 0.269 316 S C -1.790 172.969 174.600 0.266 0.000 1.154 316 S CA -1.140 57.062 58.200 0.004 0.000 0.824 316 S CB 1.882 65.072 63.200 -0.015 0.000 1.118 316 S HN 0.361 nan 8.310 nan 0.000 0.462 317 D N 1.068 121.665 120.400 0.328 0.000 2.181 317 D HA 0.488 5.130 4.640 0.002 0.000 0.248 317 D C -0.078 176.307 176.300 0.142 0.000 1.020 317 D CA -0.443 53.735 54.000 0.296 0.000 0.891 317 D CB 0.919 41.837 40.800 0.197 0.000 1.187 317 D HN 0.486 nan 8.370 nan 0.000 0.443 318 I N 1.652 122.262 120.570 0.067 0.000 2.441 318 I HA 0.148 4.319 4.170 0.002 0.000 0.287 318 I C 1.206 177.387 176.117 0.107 0.000 1.049 318 I CA -0.244 61.136 61.300 0.132 0.000 1.381 318 I CB 0.066 38.190 38.000 0.207 0.000 1.409 318 I HN 0.326 nan 8.210 nan 0.000 0.523 319 T N 2.992 117.623 114.554 0.129 0.000 2.926 319 T HA 0.466 4.818 4.350 0.002 0.000 0.289 319 T C 0.971 175.742 174.700 0.118 0.000 1.054 319 T CA -0.799 61.365 62.100 0.107 0.000 1.015 319 T CB 2.382 71.307 68.868 0.096 0.000 1.167 319 T HN 0.653 nan 8.240 nan 0.000 0.526 320 R N 0.138 120.696 120.500 0.097 0.000 2.062 320 R HA -0.081 4.260 4.340 0.002 0.000 0.229 320 R C 1.326 177.689 176.300 0.106 0.000 1.128 320 R CA 1.802 57.958 56.100 0.092 0.000 0.960 320 R CB -0.666 29.676 30.300 0.071 0.000 0.855 320 R HN 0.706 nan 8.270 nan 0.000 0.432 321 D N -0.266 120.197 120.400 0.105 0.000 2.133 321 D HA -0.131 4.510 4.640 0.002 0.000 0.195 321 D C 1.711 178.114 176.300 0.172 0.000 0.997 321 D CA 1.686 55.761 54.000 0.124 0.000 0.840 321 D CB -0.553 40.308 40.800 0.100 0.000 0.947 321 D HN 0.536 nan 8.370 nan 0.000 0.452 322 G N 0.333 109.233 108.800 0.167 0.000 2.402 322 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 322 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 322 G C 1.658 176.727 174.900 0.281 0.000 1.162 322 G CA 0.303 45.536 45.100 0.222 0.000 0.777 322 G HN 0.295 nan 8.290 nan 0.000 0.539 323 I N 1.041 121.739 120.570 0.215 0.000 2.676 323 I HA -0.026 4.146 4.170 0.002 0.000 0.259 323 I C 2.562 178.747 176.117 0.115 0.000 1.194 323 I CA 1.081 62.485 61.300 0.173 0.000 1.473 323 I CB 0.188 38.281 38.000 0.155 0.000 1.096 323 I HN 0.088 nan 8.210 nan 0.000 0.443 324 S N -0.611 115.168 115.700 0.132 0.000 2.414 324 S HA -0.179 4.293 4.470 0.002 0.000 0.227 324 S C 1.549 176.208 174.600 0.099 0.000 1.022 324 S CA 1.006 59.260 58.200 0.091 0.000 0.958 324 S CB -0.663 62.592 63.200 0.092 0.000 0.797 324 S HN 0.722 nan 8.310 nan 0.000 0.493 325 W N 1.918 123.211 121.300 -0.013 0.000 2.388 325 W HA -0.035 4.626 4.660 0.001 0.000 0.294 325 W C 1.854 178.297 176.519 -0.127 0.000 1.212 325 W CA 0.645 57.974 57.345 -0.026 0.000 1.271 325 W CB -0.219 29.262 29.460 0.036 0.000 1.126 325 W HN 0.215 nan 8.180 nan 0.000 0.535 326 I N 1.717 122.354 120.570 0.112 0.000 2.133 326 I HA -0.300 3.872 4.170 0.002 0.000 0.238 326 I C 1.932 177.839 176.117 -0.350 0.000 1.074 326 I CA 1.997 63.066 61.300 -0.385 0.000 1.342 326 I CB -1.080 36.310 38.000 -1.016 0.000 1.053 326 I HN -0.077 nan 8.210 nan 0.000 0.404 327 N N 1.393 119.979 118.700 -0.190 0.000 2.091 327 N HA -0.275 4.466 4.740 0.002 0.000 0.193 327 N C 1.688 177.107 175.510 -0.151 0.000 1.021 327 N CA 1.961 54.934 53.050 -0.129 0.000 0.862 327 N CB -0.698 37.759 38.487 -0.050 0.000 1.018 327 N HN 0.697 nan 8.380 nan 0.000 0.429 328 E N 0.375 120.470 120.200 -0.175 0.000 2.267 328 E HA -0.151 4.200 4.350 0.002 0.000 0.197 328 E C 1.683 178.143 176.600 -0.232 0.000 0.998 328 E CA 0.994 57.282 56.400 -0.185 0.000 0.830 328 E CB -0.142 29.445 29.700 -0.187 0.000 0.751 328 E HN 0.350 nan 8.360 nan 0.000 0.491 329 R N 0.505 120.816 120.500 -0.316 0.000 2.146 329 R HA 0.181 4.522 4.340 0.002 0.000 0.206 329 R C 2.493 178.663 176.300 -0.216 0.000 1.049 329 R CA 0.942 56.851 56.100 -0.318 0.000 1.029 329 R CB -0.093 29.915 30.300 -0.487 0.000 0.949 329 R HN 0.339 nan 8.270 nan 0.000 0.471 330 I N -1.140 119.309 120.570 -0.201 0.000 3.684 330 I HA 0.133 4.305 4.170 0.002 0.000 0.304 330 I C -0.408 175.660 176.117 -0.082 0.000 1.278 330 I CA -0.041 61.184 61.300 -0.125 0.000 1.272 330 I CB 0.235 38.173 38.000 -0.103 0.000 1.029 330 I HN -0.109 nan 8.210 nan 0.000 0.458 331 K N 2.549 122.893 120.400 -0.092 0.000 3.071 331 K HA -0.199 4.122 4.320 0.002 0.000 0.265 331 K C -0.310 176.273 176.600 -0.028 0.000 1.060 331 K CA 1.117 57.367 56.287 -0.061 0.000 0.767 331 K CB -1.824 30.643 32.500 -0.055 0.000 1.241 331 K HN 0.912 nan 8.250 nan 0.000 0.486 332 R N -2.942 117.546 120.500 -0.020 0.000 2.765 332 R HA 0.414 4.756 4.340 0.002 0.000 0.277 332 R C -3.453 172.863 176.300 0.026 0.000 1.028 332 R CA -1.776 54.334 56.100 0.017 0.000 0.860 332 R CB 0.889 31.215 30.300 0.044 0.000 1.270 332 R HN -0.270 nan 8.270 nan 0.000 0.484 333 P HA 0.179 nan 4.420 nan 0.000 0.276 333 P C -0.496 176.876 177.300 0.120 0.000 1.253 333 P CA -0.071 63.071 63.100 0.071 0.000 0.766 333 P CB 1.179 32.923 31.700 0.073 0.000 0.845 334 A N 4.039 126.925 122.820 0.110 0.000 2.466 334 A HA 0.075 4.396 4.320 0.002 0.000 0.238 334 A C -0.658 177.094 177.584 0.279 0.000 1.074 334 A CA 0.154 52.299 52.037 0.179 0.000 0.774 334 A CB -0.389 18.695 19.000 0.138 0.000 1.015 334 A HN 0.606 nan 8.150 nan 0.000 0.498 335 Y N 3.099 123.518 120.300 0.199 0.000 2.369 335 Y HA 0.406 4.957 4.550 0.002 0.000 0.337 335 Y C -0.202 175.817 175.900 0.199 0.000 0.961 335 Y CA -1.083 57.138 58.100 0.201 0.000 1.186 335 Y CB 0.567 39.139 38.460 0.187 0.000 1.139 335 Y HN 0.476 nan 8.280 nan 0.000 0.494 336 I N 6.396 127.108 120.570 0.238 0.000 2.471 336 I HA -0.105 4.067 4.170 0.002 0.000 0.286 336 I C -0.257 175.900 176.117 0.066 0.000 1.079 336 I CA -0.299 61.071 61.300 0.117 0.000 1.398 336 I CB 0.358 38.262 38.000 -0.161 0.000 1.403 336 I HN 0.719 nan 8.210 nan 0.000 0.530 337 W N 9.098 130.348 121.300 -0.082 0.000 2.282 337 W HA 0.194 4.856 4.660 0.003 0.000 0.322 337 W C -1.304 175.102 176.519 -0.188 0.000 1.011 337 W CA -1.463 55.782 57.345 -0.166 0.000 1.392 337 W CB 1.006 30.320 29.460 -0.243 0.000 1.215 337 W HN 0.577 nan 8.180 nan 0.000 0.394 338 W N 7.997 129.172 121.300 -0.209 0.000 2.332 338 W HA 0.270 4.931 4.660 0.002 0.000 0.306 338 W C 0.305 176.819 176.519 -0.008 0.000 1.149 338 W CA -0.711 56.524 57.345 -0.184 0.000 1.271 338 W CB 0.590 29.834 29.460 -0.361 0.000 1.243 338 W HN 0.236 nan 8.180 nan 0.000 0.459 339 N N 6.951 125.466 118.700 -0.308 0.000 3.254 339 N HA 0.065 4.806 4.740 0.002 0.000 0.308 339 N C -1.542 173.631 175.510 -0.562 0.000 1.281 339 N CA 0.317 53.161 53.050 -0.343 0.000 1.212 339 N CB -0.667 37.626 38.487 -0.323 0.000 1.478 339 N HN 0.362 nan 8.380 nan 0.000 0.548 340 F N 0.805 120.251 119.950 -0.841 0.000 2.654 340 F HA 0.326 4.854 4.527 0.002 0.000 0.314 340 F C -2.410 173.104 175.800 -0.477 0.000 1.116 340 F CA -1.644 55.872 58.000 -0.806 0.000 1.017 340 F CB 2.275 40.415 39.000 -1.432 0.000 1.285 340 F HN -0.060 nan 8.300 nan 0.000 0.448 341 P HA 0.057 nan 4.420 nan 0.000 0.254 341 P C 0.125 177.022 177.300 -0.671 0.000 1.494 341 P CA 0.265 62.460 63.100 -1.509 0.000 0.961 341 P CB 0.444 31.374 31.700 -1.283 0.000 1.493 342 V N 2.039 121.712 119.914 -0.401 0.000 2.681 342 V HA -0.049 4.073 4.120 0.002 0.000 0.306 342 V C 1.142 177.082 176.094 -0.257 0.000 1.077 342 V CA 1.661 63.821 62.300 -0.234 0.000 1.224 342 V CB 0.223 32.007 31.823 -0.065 0.000 0.879 342 V HN 0.427 nan 8.190 nan 0.000 0.494 343 S N 1.947 117.482 115.700 -0.275 0.000 2.855 343 S HA 0.174 4.645 4.470 0.002 0.000 0.249 343 S C 0.624 175.051 174.600 -0.289 0.000 1.033 343 S CA 0.100 58.081 58.200 -0.365 0.000 1.038 343 S CB 0.126 63.175 63.200 -0.252 0.000 0.960 343 S HN 0.968 nan 8.310 nan 0.000 0.548 344 D N 1.387 121.718 120.400 -0.115 0.000 2.378 344 D HA -0.096 4.545 4.640 0.002 0.000 0.227 344 D C 0.944 177.291 176.300 0.079 0.000 1.012 344 D CA 0.233 54.248 54.000 0.025 0.000 0.905 344 D CB -0.682 40.214 40.800 0.160 0.000 0.895 344 D HN 0.775 nan 8.370 nan 0.000 0.532 345 Y N -1.314 118.996 120.300 0.016 0.000 2.527 345 Y HA 0.381 4.932 4.550 0.003 0.000 0.247 345 Y C 0.295 176.218 175.900 0.038 0.000 1.138 345 Y CA -0.658 57.451 58.100 0.015 0.000 1.228 345 Y CB 0.350 38.839 38.460 0.048 0.000 1.252 345 Y HN -0.042 nan 8.280 nan 0.000 0.531 346 V N -1.518 118.189 119.914 -0.344 0.000 2.575 346 V HA 0.482 4.603 4.120 0.002 0.000 0.281 346 V C 0.625 176.724 176.094 0.008 0.000 1.087 346 V CA -0.726 61.474 62.300 -0.166 0.000 1.193 346 V CB 0.331 31.945 31.823 -0.349 0.000 1.426 346 V HN 0.269 nan 8.190 nan 0.000 0.623 347 R N 1.243 121.795 120.500 0.087 0.000 2.237 347 R HA -0.047 4.294 4.340 0.002 0.000 0.219 347 R C 1.410 177.897 176.300 0.313 0.000 1.080 347 R CA 1.497 57.700 56.100 0.171 0.000 0.995 347 R CB 0.057 30.464 30.300 0.178 0.000 0.875 347 R HN 0.874 nan 8.270 nan 0.000 0.462 348 D N -0.839 119.749 120.400 0.313 0.000 2.349 348 D HA -0.070 4.571 4.640 0.002 0.000 0.224 348 D C 0.238 176.800 176.300 0.436 0.000 1.029 348 D CA 0.559 54.768 54.000 0.349 0.000 0.879 348 D CB -0.113 40.795 40.800 0.179 0.000 0.906 348 D HN 0.249 nan 8.370 nan 0.000 0.528 349 H N 0.065 119.274 119.070 0.232 0.000 2.492 349 H HA 0.410 4.967 4.556 0.002 0.000 0.345 349 H C -0.081 175.135 175.328 -0.187 0.000 1.136 349 H CA -0.916 55.184 56.048 0.088 0.000 1.202 349 H CB 2.243 32.006 29.762 0.002 0.000 1.524 349 H HN -0.101 nan 8.280 nan 0.000 0.506 350 L N 3.666 124.649 121.223 -0.401 0.000 2.312 350 L HA 0.274 4.615 4.340 0.002 0.000 0.281 350 L C -0.044 176.676 176.870 -0.250 0.000 1.070 350 L CA -0.589 53.936 54.840 -0.525 0.000 0.805 350 L CB 0.972 42.522 42.059 -0.850 0.000 1.174 350 L HN 0.353 nan 8.230 nan 0.000 0.434 351 L N 5.590 126.683 121.223 -0.217 0.000 2.335 351 L HA 0.329 4.670 4.340 0.002 0.000 0.268 351 L C 0.410 177.234 176.870 -0.077 0.000 1.037 351 L CA -0.089 54.674 54.840 -0.128 0.000 0.895 351 L CB 0.710 42.626 42.059 -0.239 0.000 1.266 351 L HN 0.676 nan 8.230 nan 0.000 0.439 352 L N 1.463 122.700 121.223 0.023 0.000 2.766 352 L HA 0.311 4.652 4.340 0.002 0.000 0.242 352 L C 1.444 178.540 176.870 0.377 0.000 1.136 352 L CA -0.172 54.739 54.840 0.120 0.000 0.933 352 L CB 0.463 42.523 42.059 0.001 0.000 1.241 352 L HN 0.617 nan 8.230 nan 0.000 0.522 353 G N 1.010 109.993 108.800 0.305 0.000 2.683 353 G HA2 0.272 4.233 3.960 0.002 0.000 0.260 353 G HA3 0.272 4.233 3.960 0.002 0.000 0.260 353 G C -2.453 172.511 174.900 0.108 0.000 1.238 353 G CA -0.708 44.466 45.100 0.123 0.000 0.934 353 G HN -0.098 nan 8.290 nan 0.000 0.534 354 P HA 0.152 nan 4.420 nan 0.000 0.270 354 P C -0.205 177.097 177.300 0.003 0.000 1.223 354 P CA -0.415 62.491 63.100 -0.323 0.000 0.785 354 P CB 0.734 31.853 31.700 -0.968 0.000 0.923 355 V N 4.098 124.114 119.914 0.170 0.000 2.427 355 V HA 0.279 4.400 4.120 0.002 0.000 0.268 355 V C -0.113 176.044 176.094 0.105 0.000 1.046 355 V CA 0.537 62.916 62.300 0.131 0.000 0.970 355 V CB -1.097 30.912 31.823 0.311 0.000 1.001 355 V HN 0.584 nan 8.190 nan 0.000 0.476 356 Y N 2.232 122.451 120.300 -0.135 0.000 2.638 356 Y HA 0.823 5.375 4.550 0.002 0.000 0.335 356 Y C 0.555 176.376 175.900 -0.132 0.000 1.155 356 Y CA -0.487 57.531 58.100 -0.138 0.000 1.046 356 Y CB 1.529 39.888 38.460 -0.167 0.000 1.303 356 Y HN 0.710 nan 8.280 nan 0.000 0.460 357 G N 0.946 109.771 108.800 0.041 0.000 2.253 357 G HA2 -0.226 3.735 3.960 0.002 0.000 0.209 357 G HA3 -0.226 3.735 3.960 0.002 0.000 0.209 357 G C -0.735 174.119 174.900 -0.077 0.000 0.997 357 G CA -0.250 44.868 45.100 0.030 0.000 0.640 357 G HN 0.705 nan 8.290 nan 0.000 0.496 358 N N 2.120 120.642 118.700 -0.298 0.000 2.458 358 N HA 0.307 5.048 4.740 0.002 0.000 0.270 358 N C -0.548 174.888 175.510 -0.123 0.000 1.102 358 N CA -0.264 52.577 53.050 -0.349 0.000 0.967 358 N CB 1.312 39.248 38.487 -0.918 0.000 1.078 358 N HN 0.356 nan 8.380 nan 0.000 0.471 359 D N 1.154 121.562 120.400 0.013 0.000 2.533 359 D HA -0.070 4.572 4.640 0.002 0.000 0.236 359 D C 0.716 177.102 176.300 0.144 0.000 1.137 359 D CA 0.526 54.573 54.000 0.078 0.000 0.867 359 D CB 0.756 41.601 40.800 0.075 0.000 1.170 359 D HN 0.533 nan 8.370 nan 0.000 0.474 360 T N -0.556 114.079 114.554 0.135 0.000 3.144 360 T HA 0.002 4.353 4.350 0.002 0.000 0.249 360 T C 1.321 176.030 174.700 0.015 0.000 1.089 360 T CA 0.404 62.580 62.100 0.128 0.000 0.989 360 T CB -0.149 68.810 68.868 0.153 0.000 0.992 360 T HN 0.411 nan 8.240 nan 0.000 0.540 361 T N -0.340 114.227 114.554 0.021 0.000 3.085 361 T HA 0.326 4.677 4.350 0.002 0.000 0.264 361 T C 1.114 175.806 174.700 -0.012 0.000 1.019 361 T CA -0.525 61.574 62.100 -0.002 0.000 0.910 361 T CB -0.719 68.158 68.868 0.015 0.000 1.059 361 T HN 0.663 nan 8.240 nan 0.000 0.542 362 I N -2.072 118.489 120.570 -0.015 0.000 3.856 362 I HA 0.702 4.874 4.170 0.002 0.000 0.330 362 I C 1.954 178.057 176.117 -0.023 0.000 1.546 362 I CA -0.754 60.549 61.300 0.004 0.000 1.132 362 I CB -0.167 37.863 38.000 0.050 0.000 1.157 362 I HN 0.073 nan 8.210 nan 0.000 0.440 363 A N 2.191 124.960 122.820 -0.085 0.000 1.986 363 A HA -0.160 4.161 4.320 0.002 0.000 0.220 363 A C 2.231 179.775 177.584 -0.066 0.000 1.171 363 A CA 1.534 53.498 52.037 -0.122 0.000 0.640 363 A CB -0.318 18.573 19.000 -0.181 0.000 0.811 363 A HN 0.393 nan 8.150 nan 0.000 0.451 364 K N -0.189 120.187 120.400 -0.040 0.000 2.366 364 K HA -0.031 4.290 4.320 0.002 0.000 0.198 364 K C 0.977 177.578 176.600 0.001 0.000 1.044 364 K CA 0.708 56.983 56.287 -0.021 0.000 0.973 364 K CB -0.011 32.480 32.500 -0.015 0.000 0.767 364 K HN 0.542 nan 8.250 nan 0.000 0.475 365 E N 0.605 120.813 120.200 0.014 0.000 2.489 365 E HA 0.048 4.400 4.350 0.002 0.000 0.193 365 E C 0.983 177.619 176.600 0.061 0.000 1.057 365 E CA 0.215 56.638 56.400 0.037 0.000 0.866 365 E CB -0.049 29.680 29.700 0.049 0.000 0.916 365 E HN 0.411 nan 8.360 nan 0.000 0.500 366 M N -2.071 117.564 119.600 0.058 0.000 2.464 366 M HA 0.508 4.989 4.480 0.002 0.000 0.308 366 M C 0.424 176.758 176.300 0.056 0.000 1.127 366 M CA -0.649 54.704 55.300 0.087 0.000 0.913 366 M CB 2.274 34.957 32.600 0.137 0.000 1.689 366 M HN -0.406 nan 8.290 nan 0.000 0.445 367 S N 1.202 116.956 115.700 0.089 0.000 2.446 367 S HA 0.347 4.818 4.470 0.002 0.000 0.225 367 S C 0.684 175.287 174.600 0.005 0.000 1.016 367 S CA 0.731 58.998 58.200 0.110 0.000 0.943 367 S CB 0.164 63.529 63.200 0.275 0.000 0.786 367 S HN 0.948 nan 8.310 nan 0.000 0.508 368 G N -0.059 108.610 108.800 -0.219 0.000 2.698 368 G HA2 0.602 4.564 3.960 0.002 0.000 0.293 368 G HA3 0.602 4.564 3.960 0.002 0.000 0.293 368 G C -2.083 172.670 174.900 -0.244 0.000 1.437 368 G CA -0.621 44.140 45.100 -0.565 0.000 0.852 368 G HN 0.146 nan 8.290 nan 0.000 0.499 369 F N 1.833 121.639 119.950 -0.240 0.000 2.617 369 F HA 0.585 5.114 4.527 0.002 0.000 0.325 369 F C -0.354 175.458 175.800 0.019 0.000 1.179 369 F CA -0.804 57.171 58.000 -0.042 0.000 0.965 369 F CB 1.997 41.008 39.000 0.019 0.000 1.232 369 F HN 0.563 nan 8.300 nan 0.000 0.461 370 V N 2.328 122.177 119.914 -0.109 0.000 2.735 370 V HA 0.709 4.830 4.120 0.002 0.000 0.310 370 V C -0.604 175.432 176.094 -0.097 0.000 1.061 370 V CA -0.552 61.734 62.300 -0.022 0.000 0.913 370 V CB 1.351 33.158 31.823 -0.027 0.000 1.005 370 V HN 0.758 nan 8.190 nan 0.000 0.428 371 T N 2.837 117.420 114.554 0.049 0.000 2.806 371 T HA 0.378 4.729 4.350 0.002 0.000 0.290 371 T C -0.178 174.448 174.700 -0.123 0.000 0.966 371 T CA -0.273 61.884 62.100 0.094 0.000 1.060 371 T CB 0.568 69.616 68.868 0.300 0.000 0.927 371 T HN 0.996 nan 8.240 nan 0.000 0.485 372 N N 6.440 125.012 118.700 -0.213 0.000 2.437 372 N HA 0.418 5.159 4.740 0.002 0.000 0.243 372 N C -2.337 173.102 175.510 -0.119 0.000 1.041 372 N CA -1.946 50.948 53.050 -0.260 0.000 0.940 372 N CB 1.069 39.423 38.487 -0.221 0.000 1.133 372 N HN 0.401 nan 8.380 nan 0.000 0.506 373 P HA 0.256 nan 4.420 nan 0.000 0.306 373 P C -0.188 177.018 177.300 -0.158 0.000 1.309 373 P CA -0.500 62.593 63.100 -0.011 0.000 0.759 373 P CB 1.131 32.997 31.700 0.276 0.000 1.314 374 M N 0.051 119.538 119.600 -0.188 0.000 2.247 374 M HA 0.110 4.591 4.480 0.002 0.000 0.326 374 M C 1.799 177.694 176.300 -0.675 0.000 1.134 374 M CA -0.025 55.041 55.300 -0.391 0.000 1.136 374 M CB 0.462 32.939 32.600 -0.204 0.000 1.454 374 M HN 0.469 nan 8.290 nan 0.000 0.467 375 E N 0.599 120.150 120.200 -1.081 0.000 2.409 375 E HA -0.140 4.211 4.350 0.002 0.000 0.198 375 E C -0.309 176.083 176.600 -0.347 0.000 1.024 375 E CA 0.949 56.702 56.400 -1.079 0.000 0.861 375 E CB -0.050 29.168 29.700 -0.802 0.000 0.788 375 E HN 0.531 nan 8.360 nan 0.000 0.521 376 H N 0.690 119.708 119.070 -0.087 0.000 2.872 376 H HA 0.316 4.873 4.556 0.002 0.000 0.273 376 H C 0.813 176.068 175.328 -0.122 0.000 1.205 376 H CA 0.263 56.261 56.048 -0.084 0.000 1.342 376 H CB 1.236 30.898 29.762 -0.167 0.000 1.469 376 H HN 0.244 nan 8.280 nan 0.000 0.487 377 A N 3.643 126.318 122.820 -0.242 0.000 1.851 377 A HA -0.186 4.135 4.320 0.002 0.000 0.216 377 A C 2.152 179.438 177.584 -0.498 0.000 1.195 377 A CA 1.216 52.791 52.037 -0.770 0.000 0.622 377 A CB 0.002 18.140 19.000 -1.436 0.000 0.831 377 A HN 0.538 nan 8.150 nan 0.000 0.444 378 E N 0.211 120.183 120.200 -0.381 0.000 2.106 378 E HA -0.096 4.255 4.350 0.002 0.000 0.192 378 E C 2.314 178.761 176.600 -0.256 0.000 0.984 378 E CA 1.266 57.459 56.400 -0.344 0.000 0.806 378 E CB -0.501 29.033 29.700 -0.276 0.000 0.750 378 E HN 0.560 nan 8.360 nan 0.000 0.458 379 S N 0.944 116.539 115.700 -0.176 0.000 2.419 379 S HA -0.076 4.395 4.470 0.002 0.000 0.233 379 S C 2.067 176.606 174.600 -0.102 0.000 1.016 379 S CA 0.762 58.883 58.200 -0.133 0.000 0.974 379 S CB -0.057 63.066 63.200 -0.130 0.000 0.786 379 S HN 0.125 nan 8.310 nan 0.000 0.492 380 S N 0.835 116.480 115.700 -0.091 0.000 2.522 380 S HA 0.084 4.555 4.470 0.002 0.000 0.227 380 S C 1.629 176.248 174.600 0.033 0.000 0.986 380 S CA 0.441 58.631 58.200 -0.017 0.000 0.929 380 S CB -0.013 63.233 63.200 0.077 0.000 0.769 380 S HN 0.457 nan 8.310 nan 0.000 0.529 381 K N 1.017 121.369 120.400 -0.079 0.000 2.211 381 K HA 0.026 4.347 4.320 0.002 0.000 0.203 381 K C 1.646 178.350 176.600 0.173 0.000 1.050 381 K CA 0.807 57.059 56.287 -0.058 0.000 0.945 381 K CB -0.242 31.921 32.500 -0.561 0.000 0.732 381 K HN 0.376 nan 8.250 nan 0.000 0.451 382 I N 1.031 121.655 120.570 0.090 0.000 2.127 382 I HA -0.331 3.840 4.170 0.002 0.000 0.241 382 I C 2.507 178.822 176.117 0.329 0.000 1.075 382 I CA 1.494 62.882 61.300 0.146 0.000 1.334 382 I CB -0.396 37.660 38.000 0.094 0.000 1.040 382 I HN 0.154 nan 8.210 nan 0.000 0.405 383 A N 0.628 123.652 122.820 0.340 0.000 1.929 383 A HA -0.110 4.211 4.320 0.002 0.000 0.216 383 A C 2.275 180.132 177.584 0.456 0.000 1.176 383 A CA 1.262 53.577 52.037 0.463 0.000 0.628 383 A CB -0.743 18.527 19.000 0.451 0.000 0.816 383 A HN 0.372 nan 8.150 nan 0.000 0.444 384 I N -1.975 118.844 120.570 0.414 0.000 2.179 384 I HA -0.276 3.895 4.170 0.002 0.000 0.242 384 I C 2.429 178.815 176.117 0.448 0.000 1.088 384 I CA 1.765 63.325 61.300 0.432 0.000 1.357 384 I CB -0.432 37.859 38.000 0.486 0.000 1.051 384 I HN 0.538 nan 8.210 nan 0.000 0.409 385 Y N 1.327 121.868 120.300 0.402 0.000 2.151 385 Y HA -0.335 4.216 4.550 0.002 0.000 0.284 385 Y C 2.739 178.760 175.900 0.201 0.000 1.166 385 Y CA 2.106 60.351 58.100 0.242 0.000 1.163 385 Y CB -0.106 38.528 38.460 0.291 0.000 0.974 385 Y HN 0.063 nan 8.280 nan 0.000 0.511 386 S N -0.929 115.071 115.700 0.501 0.000 2.387 386 S HA -0.146 4.325 4.470 0.002 0.000 0.226 386 S C 2.011 176.761 174.600 0.250 0.000 1.026 386 S CA 1.195 59.665 58.200 0.450 0.000 0.972 386 S CB -0.441 63.068 63.200 0.515 0.000 0.814 386 S HN 0.321 nan 8.310 nan 0.000 0.477 387 V N 1.967 122.025 119.914 0.240 0.000 2.453 387 V HA -0.129 3.992 4.120 0.002 0.000 0.247 387 V C 2.614 178.768 176.094 0.099 0.000 1.048 387 V CA 1.483 63.877 62.300 0.158 0.000 1.049 387 V CB -1.134 30.899 31.823 0.350 0.000 0.672 387 V HN 0.512 nan 8.190 nan 0.000 0.457 388 A N -0.632 122.240 122.820 0.087 0.000 1.892 388 A HA -0.280 4.042 4.320 0.002 0.000 0.218 388 A C 2.563 180.127 177.584 -0.034 0.000 1.188 388 A CA 2.473 54.506 52.037 -0.007 0.000 0.631 388 A CB -0.881 18.049 19.000 -0.116 0.000 0.822 388 A HN 0.472 nan 8.150 nan 0.000 0.447 389 S N -2.130 113.548 115.700 -0.038 0.000 2.368 389 S HA -0.186 4.285 4.470 0.002 0.000 0.225 389 S C 1.895 176.550 174.600 0.090 0.000 1.030 389 S CA 1.624 59.844 58.200 0.033 0.000 0.999 389 S CB -0.528 62.760 63.200 0.147 0.000 0.844 389 S HN 0.695 nan 8.310 nan 0.000 0.459 390 Y N 1.895 122.050 120.300 -0.242 0.000 2.145 390 Y HA 0.003 4.554 4.550 0.002 0.000 0.286 390 Y C 2.296 177.978 175.900 -0.364 0.000 1.145 390 Y CA 1.441 59.196 58.100 -0.576 0.000 1.148 390 Y CB -0.906 36.855 38.460 -1.165 0.000 0.981 390 Y HN 0.269 nan 8.280 nan 0.000 0.507 391 A N 0.526 123.111 122.820 -0.391 0.000 1.970 391 A HA -0.137 4.185 4.320 0.002 0.000 0.216 391 A C 2.225 179.662 177.584 -0.245 0.000 1.170 391 A CA 1.099 52.879 52.037 -0.428 0.000 0.645 391 A CB -1.464 17.458 19.000 -0.129 0.000 0.816 391 A HN 0.839 nan 8.150 nan 0.000 0.447 392 W N 0.563 121.701 121.300 -0.271 0.000 2.380 392 W HA -0.020 4.641 4.660 0.002 0.000 0.317 392 W C 0.001 176.372 176.519 -0.248 0.000 1.196 392 W CA 1.611 58.823 57.345 -0.222 0.000 1.307 392 W CB -0.119 29.223 29.460 -0.198 0.000 1.157 392 W HN 0.352 nan 8.180 nan 0.000 0.483 393 N N 0.552 119.287 118.700 0.059 0.000 2.844 393 N HA 0.166 4.907 4.740 0.002 0.000 0.268 393 N C -2.001 173.453 175.510 -0.094 0.000 1.574 393 N CA -1.821 51.205 53.050 -0.040 0.000 0.838 393 N CB 0.797 39.349 38.487 0.109 0.000 1.177 393 N HN -0.128 nan 8.380 nan 0.000 0.495 394 P HA -0.091 nan 4.420 nan 0.000 0.217 394 P C 1.058 178.329 177.300 -0.048 0.000 1.150 394 P CA 0.909 63.827 63.100 -0.302 0.000 0.832 394 P CB 0.308 31.680 31.700 -0.547 0.000 0.787 395 A N 0.496 123.276 122.820 -0.067 0.000 1.972 395 A HA -0.149 4.172 4.320 0.002 0.000 0.219 395 A C 1.975 179.571 177.584 0.020 0.000 1.169 395 A CA 1.442 53.468 52.037 -0.020 0.000 0.635 395 A CB -0.857 18.117 19.000 -0.044 0.000 0.810 395 A HN 0.190 nan 8.150 nan 0.000 0.446 396 K N -1.378 119.040 120.400 0.029 0.000 2.397 396 K HA 0.106 4.428 4.320 0.002 0.000 0.202 396 K C -0.535 176.114 176.600 0.082 0.000 1.022 396 K CA -0.450 55.861 56.287 0.041 0.000 1.141 396 K CB 0.102 32.615 32.500 0.023 0.000 0.857 396 K HN 0.505 nan 8.250 nan 0.000 0.514 397 Y N 2.733 123.046 120.300 0.021 0.000 2.632 397 Y HA -0.073 4.478 4.550 0.002 0.000 0.329 397 Y C -0.154 175.788 175.900 0.069 0.000 1.174 397 Y CA -0.196 57.942 58.100 0.064 0.000 1.469 397 Y CB 0.277 38.825 38.460 0.147 0.000 1.242 397 Y HN -0.021 nan 8.280 nan 0.000 0.540 398 D N 5.161 125.179 120.400 -0.637 0.000 2.464 398 D HA 0.162 4.803 4.640 0.002 0.000 0.243 398 D C 0.656 176.546 176.300 -0.683 0.000 1.104 398 D CA -0.121 53.597 54.000 -0.470 0.000 0.883 398 D CB 1.240 41.941 40.800 -0.165 0.000 1.050 398 D HN 0.794 nan 8.370 nan 0.000 0.524 399 T N 2.229 116.377 114.554 -0.677 0.000 2.536 399 T HA -0.237 4.114 4.350 0.002 0.000 0.263 399 T C 1.500 176.055 174.700 -0.242 0.000 1.115 399 T CA 1.592 63.411 62.100 -0.468 0.000 1.180 399 T CB -0.434 68.213 68.868 -0.368 0.000 0.864 399 T HN 0.556 nan 8.240 nan 0.000 0.419 400 W N 1.058 122.326 121.300 -0.053 0.000 2.381 400 W HA -0.046 4.615 4.660 0.002 0.000 0.301 400 W C 2.928 179.545 176.519 0.162 0.000 1.205 400 W CA 0.646 58.026 57.345 0.058 0.000 1.285 400 W CB -0.477 28.976 29.460 -0.012 0.000 1.133 400 W HN 0.224 nan 8.180 nan 0.000 0.521 401 Q N -0.010 119.952 119.800 0.271 0.000 2.224 401 Q HA -0.117 4.225 4.340 0.002 0.000 0.203 401 Q C 1.877 177.992 176.000 0.192 0.000 0.970 401 Q CA 2.222 58.145 55.803 0.200 0.000 0.865 401 Q CB -0.594 28.210 28.738 0.109 0.000 0.922 401 Q HN 0.127 nan 8.270 nan 0.000 0.445 402 T N -0.794 113.862 114.554 0.170 0.000 2.812 402 T HA -0.119 4.232 4.350 0.002 0.000 0.264 402 T C 0.967 175.867 174.700 0.333 0.000 1.042 402 T CA 0.933 63.188 62.100 0.259 0.000 1.140 402 T CB -0.557 68.463 68.868 0.254 0.000 0.870 402 T HN 0.511 nan 8.240 nan 0.000 0.445 403 W N 2.577 123.945 121.300 0.113 0.000 2.317 403 W HA -0.180 4.481 4.660 0.002 0.000 0.318 403 W C 2.059 178.620 176.519 0.069 0.000 1.227 403 W CA 1.330 58.729 57.345 0.089 0.000 1.269 403 W CB -0.254 29.219 29.460 0.022 0.000 1.155 403 W HN 0.134 nan 8.180 nan 0.000 0.484 404 K N -0.466 120.030 120.400 0.160 0.000 2.097 404 K HA -0.178 4.143 4.320 0.002 0.000 0.206 404 K C 1.630 178.148 176.600 -0.138 0.000 1.049 404 K CA 1.691 57.932 56.287 -0.077 0.000 0.933 404 K CB -0.458 32.120 32.500 0.130 0.000 0.717 404 K HN 0.073 nan 8.250 nan 0.000 0.442 405 D N 0.673 121.052 120.400 -0.036 0.000 2.144 405 D HA -0.108 4.533 4.640 0.002 0.000 0.200 405 D C 1.857 177.915 176.300 -0.402 0.000 0.978 405 D CA 1.216 55.175 54.000 -0.069 0.000 0.833 405 D CB -0.162 40.728 40.800 0.151 0.000 0.961 405 D HN 0.197 nan 8.370 nan 0.000 0.470 406 A N 0.771 123.215 122.820 -0.628 0.000 1.877 406 A HA -0.145 4.177 4.320 0.002 0.000 0.216 406 A C 2.377 179.629 177.584 -0.552 0.000 1.186 406 A CA 0.947 52.343 52.037 -1.068 0.000 0.620 406 A CB -0.772 17.916 19.000 -0.520 0.000 0.822 406 A HN 0.182 nan 8.150 nan 0.000 0.443 407 I N -1.095 119.201 120.570 -0.457 0.000 2.226 407 I HA -0.245 3.926 4.170 0.002 0.000 0.245 407 I C 2.693 178.645 176.117 -0.274 0.000 1.100 407 I CA 1.706 62.774 61.300 -0.386 0.000 1.374 407 I CB -0.203 37.478 38.000 -0.533 0.000 1.057 407 I HN 0.340 nan 8.210 nan 0.000 0.413 408 R N 0.096 120.447 120.500 -0.249 0.000 2.148 408 R HA -0.115 4.227 4.340 0.002 0.000 0.227 408 R C 2.058 178.275 176.300 -0.139 0.000 1.103 408 R CA 1.583 57.585 56.100 -0.163 0.000 0.983 408 R CB -0.067 30.160 30.300 -0.121 0.000 0.874 408 R HN 0.260 nan 8.270 nan 0.000 0.451 409 T N 0.477 114.923 114.554 -0.180 0.000 2.851 409 T HA 0.036 4.388 4.350 0.002 0.000 0.262 409 T C 1.709 176.377 174.700 -0.053 0.000 1.043 409 T CA 0.999 63.042 62.100 -0.094 0.000 1.140 409 T CB 0.021 68.833 68.868 -0.094 0.000 0.872 409 T HN 0.154 nan 8.240 nan 0.000 0.446 410 I N 0.039 120.546 120.570 -0.106 0.000 2.252 410 I HA 0.004 4.175 4.170 0.002 0.000 0.245 410 I C 0.771 176.821 176.117 -0.113 0.000 1.102 410 I CA 0.990 62.227 61.300 -0.106 0.000 1.385 410 I CB 0.177 38.081 38.000 -0.160 0.000 1.064 410 I HN 0.113 nan 8.210 nan 0.000 0.414 411 L N 1.077 122.227 121.223 -0.121 0.000 2.574 411 L HA 0.319 4.660 4.340 0.002 0.000 0.258 411 L C -1.776 175.038 176.870 -0.093 0.000 1.520 411 L CA -1.223 53.552 54.840 -0.107 0.000 0.775 411 L CB 0.492 42.479 42.059 -0.119 0.000 1.028 411 L HN -0.205 nan 8.230 nan 0.000 0.516 412 P HA -0.244 nan 4.420 nan 0.000 0.218 412 P C 1.347 178.612 177.300 -0.058 0.000 1.152 412 P CA 1.899 64.960 63.100 -0.066 0.000 0.857 412 P CB 0.099 31.768 31.700 -0.052 0.000 0.787 413 S N -1.390 114.276 115.700 -0.057 0.000 2.522 413 S HA 0.233 4.704 4.470 0.002 0.000 0.227 413 S C 1.390 175.961 174.600 -0.048 0.000 0.986 413 S CA 0.543 58.715 58.200 -0.048 0.000 0.929 413 S CB -0.403 62.769 63.200 -0.046 0.000 0.769 413 S HN 0.196 nan 8.310 nan 0.000 0.529 414 A N -0.109 122.675 122.820 -0.059 0.000 3.165 414 A HA 0.850 5.171 4.320 0.002 0.000 0.212 414 A C 1.161 178.706 177.584 -0.065 0.000 0.935 414 A CA 0.060 52.064 52.037 -0.055 0.000 1.100 414 A CB -0.364 18.600 19.000 -0.060 0.000 1.260 414 A HN 0.463 nan 8.150 nan 0.000 0.532 415 A N 0.396 123.174 122.820 -0.070 0.000 1.902 415 A HA -0.117 4.204 4.320 0.002 0.000 0.217 415 A C 1.728 179.265 177.584 -0.077 0.000 1.181 415 A CA 1.844 53.824 52.037 -0.096 0.000 0.623 415 A CB -0.320 18.621 19.000 -0.100 0.000 0.818 415 A HN 0.637 nan 8.150 nan 0.000 0.443 416 E N -0.393 119.786 120.200 -0.036 0.000 2.077 416 E HA -0.213 4.138 4.350 0.002 0.000 0.193 416 E C 2.007 178.622 176.600 0.024 0.000 0.989 416 E CA 1.471 57.872 56.400 0.002 0.000 0.800 416 E CB -0.167 29.547 29.700 0.023 0.000 0.746 416 E HN 0.693 nan 8.360 nan 0.000 0.452 417 E N 0.800 121.008 120.200 0.012 0.000 2.072 417 E HA -0.166 4.185 4.350 0.002 0.000 0.191 417 E C 1.903 178.523 176.600 0.033 0.000 0.985 417 E CA 0.446 56.866 56.400 0.034 0.000 0.801 417 E CB -0.158 29.544 29.700 0.003 0.000 0.750 417 E HN 0.070 nan 8.360 nan 0.000 0.452 418 L N 1.391 122.599 121.223 -0.024 0.000 2.046 418 L HA -0.179 4.162 4.340 0.002 0.000 0.208 418 L C 1.830 178.700 176.870 -0.000 0.000 1.077 418 L CA 1.878 56.702 54.840 -0.026 0.000 0.747 418 L CB -0.362 41.637 42.059 -0.099 0.000 0.896 418 L HN 0.106 nan 8.230 nan 0.000 0.432 419 E N -1.377 118.788 120.200 -0.060 0.000 2.085 419 E HA -0.292 4.060 4.350 0.002 0.000 0.194 419 E C 2.357 179.067 176.600 0.183 0.000 0.994 419 E CA 1.527 57.902 56.400 -0.041 0.000 0.801 419 E CB -0.397 29.276 29.700 -0.046 0.000 0.743 419 E HN 0.717 nan 8.360 nan 0.000 0.453 420 C N 0.302 119.709 119.300 0.178 0.000 2.413 420 C HA -0.183 4.278 4.460 0.002 0.000 0.276 420 C C 2.464 177.655 174.990 0.334 0.000 1.236 420 C CA 0.746 59.929 59.018 0.274 0.000 1.735 420 C CB -1.201 26.717 27.740 0.297 0.000 2.031 420 C HN 0.478 nan 8.230 nan 0.000 0.474 421 F N 2.113 122.062 119.950 -0.003 0.000 2.095 421 F HA -0.024 4.504 4.527 0.002 0.000 0.298 421 F C 2.326 178.047 175.800 -0.133 0.000 1.104 421 F CA 1.990 59.782 58.000 -0.348 0.000 1.232 421 F CB -0.790 37.932 39.000 -0.464 0.000 0.987 421 F HN 0.280 nan 8.300 nan 0.000 0.475 422 A N 0.060 122.887 122.820 0.012 0.000 1.930 422 A HA -0.204 4.117 4.320 0.002 0.000 0.217 422 A C 2.395 180.072 177.584 0.155 0.000 1.175 422 A CA 1.575 53.664 52.037 0.086 0.000 0.627 422 A CB -0.893 18.300 19.000 0.322 0.000 0.815 422 A HN 0.532 nan 8.150 nan 0.000 0.443 423 M N -0.752 118.958 119.600 0.183 0.000 2.202 423 M HA -0.158 4.323 4.480 0.002 0.000 0.262 423 M C 0.817 176.957 176.300 -0.266 0.000 1.063 423 M CA 1.461 56.726 55.300 -0.058 0.000 1.097 423 M CB -0.228 32.251 32.600 -0.201 0.000 1.382 423 M HN 0.550 nan 8.290 nan 0.000 0.413 424 H N -0.950 118.194 119.070 0.123 0.000 2.505 424 H HA 0.322 4.879 4.556 0.002 0.000 0.286 424 H C -0.396 174.933 175.328 0.001 0.000 1.072 424 H CA 0.010 56.132 56.048 0.123 0.000 1.141 424 H CB -0.140 29.791 29.762 0.282 0.000 1.550 424 H HN 0.346 nan 8.280 nan 0.000 0.547 425 N N 0.914 119.567 118.700 -0.079 0.000 2.765 425 N HA 0.055 4.796 4.740 0.002 0.000 0.277 425 N C 0.252 175.713 175.510 -0.083 0.000 1.750 425 N CA 0.157 53.092 53.050 -0.192 0.000 0.827 425 N CB 1.355 39.457 38.487 -0.641 0.000 1.200 425 N HN 0.256 nan 8.380 nan 0.000 0.494 426 S N -2.236 113.480 115.700 0.027 0.000 2.612 426 S HA 0.077 4.549 4.470 0.002 0.000 0.278 426 S C 0.214 174.877 174.600 0.104 0.000 1.082 426 S CA -0.234 58.011 58.200 0.074 0.000 1.185 426 S CB 0.883 64.125 63.200 0.070 0.000 1.077 426 S HN 0.163 nan 8.310 nan 0.000 0.585 427 D N 0.989 121.451 120.400 0.103 0.000 2.354 427 D HA 0.472 5.114 4.640 0.002 0.000 0.247 427 D C 0.716 177.046 176.300 0.050 0.000 1.138 427 D CA -0.416 53.632 54.000 0.080 0.000 0.958 427 D CB 0.933 41.785 40.800 0.086 0.000 1.144 427 D HN 0.062 nan 8.370 nan 0.000 0.458 428 L N 1.145 122.330 121.223 -0.063 0.000 2.513 428 L HA 0.357 4.698 4.340 0.002 0.000 0.222 428 L C 1.362 177.867 176.870 -0.609 0.000 1.096 428 L CA 0.803 55.471 54.840 -0.287 0.000 0.857 428 L CB -0.747 41.247 42.059 -0.108 0.000 1.026 428 L HN 0.754 nan 8.230 nan 0.000 0.469 429 G N -0.400 108.256 108.800 -0.240 0.000 2.814 429 G HA2 -0.165 3.796 3.960 0.002 0.000 0.677 429 G HA3 -0.165 3.796 3.960 0.002 0.000 0.677 429 G C -2.645 172.227 174.900 -0.047 0.000 1.429 429 G CA -1.076 43.965 45.100 -0.099 0.000 0.868 429 G HN -0.007 nan 8.290 nan 0.000 0.553 430 P HA 0.306 nan 4.420 nan 0.000 0.266 430 P C 0.048 177.372 177.300 0.039 0.000 1.195 430 P CA 0.307 63.428 63.100 0.035 0.000 0.768 430 P CB 0.533 32.260 31.700 0.045 0.000 0.838 431 N N -0.739 117.999 118.700 0.064 0.000 2.825 431 N HA 0.432 5.174 4.740 0.002 0.000 0.253 431 N C 0.894 176.424 175.510 0.033 0.000 1.426 431 N CA -1.028 52.071 53.050 0.082 0.000 0.851 431 N CB 0.088 38.692 38.487 0.196 0.000 1.470 431 N HN 0.182 nan 8.380 nan 0.000 0.517 432 G N -1.360 107.399 108.800 -0.069 0.000 2.471 432 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 432 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 432 G C 0.431 175.227 174.900 -0.174 0.000 1.125 432 G CA 0.656 45.655 45.100 -0.168 0.000 0.775 432 G HN 0.664 nan 8.290 nan 0.000 0.548 433 H N -0.024 119.052 119.070 0.009 0.000 2.548 433 H HA 0.164 4.721 4.556 0.002 0.000 0.265 433 H C 2.276 177.633 175.328 0.049 0.000 0.969 433 H CA 0.234 56.260 56.048 -0.036 0.000 1.155 433 H CB 0.133 29.763 29.762 -0.220 0.000 1.394 433 H HN 0.376 nan 8.280 nan 0.000 0.570 434 G N 0.746 109.653 108.800 0.178 0.000 2.168 434 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 434 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 434 G C -0.143 174.865 174.900 0.182 0.000 0.997 434 G CA 0.482 45.666 45.100 0.141 0.000 0.708 434 G HN 0.506 nan 8.290 nan 0.000 0.520 435 Y N 1.653 122.014 120.300 0.102 0.000 2.326 435 Y HA 0.718 5.269 4.550 0.002 0.000 0.337 435 Y C 0.469 176.418 175.900 0.083 0.000 1.023 435 Y CA -1.125 57.026 58.100 0.084 0.000 1.143 435 Y CB 0.698 39.215 38.460 0.094 0.000 1.183 435 Y HN 0.190 nan 8.280 nan 0.000 0.485 436 R N 4.909 125.162 120.500 -0.411 0.000 2.867 436 R HA 0.608 4.949 4.340 0.002 0.000 0.268 436 R C -0.950 175.114 176.300 -0.393 0.000 1.014 436 R CA -1.143 54.798 56.100 -0.265 0.000 0.946 436 R CB 1.993 32.230 30.300 -0.106 0.000 1.208 436 R HN 0.691 nan 8.270 nan 0.000 0.477 437 R N 0.680 121.089 120.500 -0.151 0.000 2.837 437 R HA 0.375 4.716 4.340 0.002 0.000 0.271 437 R C -0.348 175.987 176.300 0.058 0.000 0.993 437 R CA -0.942 55.134 56.100 -0.040 0.000 0.931 437 R CB 1.672 31.978 30.300 0.009 0.000 1.206 437 R HN 0.594 nan 8.270 nan 0.000 0.474 438 E N 1.363 121.642 120.200 0.131 0.000 2.390 438 E HA 0.105 4.457 4.350 0.002 0.000 0.261 438 E C -0.454 176.188 176.600 0.070 0.000 1.076 438 E CA 0.238 56.682 56.400 0.073 0.000 0.905 438 E CB 0.898 30.613 29.700 0.024 0.000 0.984 438 E HN 0.360 nan 8.360 nan 0.000 0.427 439 E N 0.331 120.574 120.200 0.070 0.000 2.363 439 E HA 0.124 4.475 4.350 0.002 0.000 0.281 439 E C -1.127 175.536 176.600 0.105 0.000 0.953 439 E CA -0.429 56.021 56.400 0.084 0.000 0.778 439 E CB 1.162 30.926 29.700 0.107 0.000 1.220 439 E HN 0.439 nan 8.360 nan 0.000 0.431 440 S N 3.116 118.885 115.700 0.116 0.000 3.533 440 S HA -0.208 4.264 4.470 0.002 0.000 0.347 440 S C 1.077 175.742 174.600 0.108 0.000 1.101 440 S CA 1.027 59.351 58.200 0.207 0.000 1.009 440 S CB -0.874 62.546 63.200 0.367 0.000 0.916 440 S HN 0.644 nan 8.310 nan 0.000 0.496 441 M N 0.845 120.470 119.600 0.042 0.000 2.229 441 M HA -0.129 4.353 4.480 0.002 0.000 0.264 441 M C 1.957 178.249 176.300 -0.014 0.000 1.063 441 M CA 2.213 57.519 55.300 0.009 0.000 1.114 441 M CB -1.271 31.319 32.600 -0.018 0.000 1.387 441 M HN 0.638 nan 8.290 nan 0.000 0.420 442 D N 1.483 121.865 120.400 -0.031 0.000 2.127 442 D HA -0.236 4.405 4.640 0.002 0.000 0.190 442 D C 1.536 177.844 176.300 0.012 0.000 1.000 442 D CA 1.816 55.800 54.000 -0.027 0.000 0.839 442 D CB -0.891 39.902 40.800 -0.012 0.000 0.955 442 D HN 0.563 nan 8.370 nan 0.000 0.446 443 I N -2.490 118.111 120.570 0.051 0.000 3.428 443 I HA 0.008 4.179 4.170 0.002 0.000 0.286 443 I C 2.049 178.181 176.117 0.025 0.000 1.287 443 I CA 0.446 61.763 61.300 0.030 0.000 1.396 443 I CB -0.358 37.651 38.000 0.014 0.000 1.062 443 I HN -0.073 nan 8.210 nan 0.000 0.471 444 Q N 1.790 121.614 119.800 0.039 0.000 2.077 444 Q HA -0.172 4.169 4.340 0.002 0.000 0.206 444 Q C -0.224 175.804 176.000 0.046 0.000 0.989 444 Q CA 2.674 58.504 55.803 0.045 0.000 0.853 444 Q CB -1.302 27.462 28.738 0.043 0.000 0.907 444 Q HN 0.401 nan 8.270 nan 0.000 0.418 445 P HA -0.116 nan 4.420 nan 0.000 0.215 445 P C 0.906 178.245 177.300 0.066 0.000 1.157 445 P CA 2.153 65.280 63.100 0.045 0.000 0.868 445 P CB -0.379 31.338 31.700 0.029 0.000 0.788 446 A N -0.215 122.637 122.820 0.055 0.000 1.972 446 A HA -0.069 4.253 4.320 0.002 0.000 0.219 446 A C 2.310 179.959 177.584 0.109 0.000 1.169 446 A CA 1.986 54.068 52.037 0.074 0.000 0.635 446 A CB -1.539 17.476 19.000 0.025 0.000 0.810 446 A HN 0.196 nan 8.150 nan 0.000 0.446 447 A N -0.204 122.659 122.820 0.071 0.000 1.858 447 A HA -0.174 4.147 4.320 0.002 0.000 0.216 447 A C 1.961 179.657 177.584 0.187 0.000 1.190 447 A CA 1.620 53.715 52.037 0.097 0.000 0.617 447 A CB -0.572 18.461 19.000 0.055 0.000 0.827 447 A HN 0.588 nan 8.150 nan 0.000 0.443 448 E N -0.710 119.575 120.200 0.143 0.000 2.153 448 E HA -0.163 4.188 4.350 0.002 0.000 0.194 448 E C 2.368 179.070 176.600 0.171 0.000 0.988 448 E CA 0.817 57.303 56.400 0.144 0.000 0.811 448 E CB -0.116 29.645 29.700 0.101 0.000 0.746 448 E HN 0.495 nan 8.360 nan 0.000 0.466 449 R N -0.206 120.401 120.500 0.178 0.000 2.075 449 R HA -0.107 4.234 4.340 0.002 0.000 0.232 449 R C 2.248 178.699 176.300 0.251 0.000 1.126 449 R CA 1.021 57.229 56.100 0.181 0.000 0.963 449 R CB -0.370 30.027 30.300 0.162 0.000 0.858 449 R HN 0.161 nan 8.270 nan 0.000 0.435 450 F N 1.725 121.776 119.950 0.167 0.000 2.069 450 F HA -0.217 4.311 4.527 0.002 0.000 0.298 450 F C 2.023 178.041 175.800 0.362 0.000 1.113 450 F CA 1.504 59.652 58.000 0.247 0.000 1.214 450 F CB -0.336 38.765 39.000 0.168 0.000 0.978 450 F HN -0.107 nan 8.300 nan 0.000 0.474 451 L N 0.280 121.751 121.223 0.413 0.000 1.989 451 L HA -0.270 4.072 4.340 0.002 0.000 0.211 451 L C 2.537 179.556 176.870 0.248 0.000 1.071 451 L CA 1.730 56.754 54.840 0.306 0.000 0.749 451 L CB -0.639 41.564 42.059 0.240 0.000 0.890 451 L HN 0.043 nan 8.230 nan 0.000 0.431 452 K N -0.504 120.008 120.400 0.186 0.000 2.283 452 K HA -0.070 4.251 4.320 0.002 0.000 0.202 452 K C 2.059 178.724 176.600 0.107 0.000 1.048 452 K CA 0.963 57.333 56.287 0.138 0.000 0.948 452 K CB -0.057 32.507 32.500 0.107 0.000 0.742 452 K HN 0.306 nan 8.250 nan 0.000 0.458 453 A N 0.631 123.497 122.820 0.077 0.000 1.969 453 A HA -0.120 4.201 4.320 0.002 0.000 0.218 453 A C 1.828 179.352 177.584 -0.100 0.000 1.169 453 A CA 1.105 53.121 52.037 -0.035 0.000 0.635 453 A CB -0.466 18.480 19.000 -0.090 0.000 0.810 453 A HN 0.147 nan 8.150 nan 0.000 0.445 454 F N 0.450 120.408 119.950 0.012 0.000 2.039 454 F HA -0.107 4.421 4.527 0.002 0.000 0.294 454 F C 2.445 178.330 175.800 0.142 0.000 1.130 454 F CA 1.720 59.777 58.000 0.096 0.000 1.189 454 F CB -0.138 38.887 39.000 0.042 0.000 0.983 454 F HN 0.007 nan 8.300 nan 0.000 0.471 455 K N 0.544 121.124 120.400 0.301 0.000 2.074 455 K HA -0.223 4.098 4.320 0.002 0.000 0.209 455 K C 1.862 178.553 176.600 0.151 0.000 1.048 455 K CA 1.886 58.292 56.287 0.198 0.000 0.926 455 K CB -0.634 31.951 32.500 0.142 0.000 0.713 455 K HN 0.449 nan 8.250 nan 0.000 0.444 456 E N -0.209 120.060 120.200 0.114 0.000 2.051 456 E HA 0.016 4.367 4.350 0.002 0.000 0.189 456 E C 0.878 177.510 176.600 0.054 0.000 0.979 456 E CA 0.656 57.098 56.400 0.070 0.000 0.803 456 E CB 0.208 29.936 29.700 0.046 0.000 0.761 456 E HN 0.394 nan 8.360 nan 0.000 0.451 460 Y N -1.608 118.573 120.300 -0.199 0.000 2.528 460 Y HA 0.645 5.196 4.550 0.002 0.000 0.335 460 Y C -0.684 175.241 175.900 0.042 0.000 1.093 460 Y CA -1.069 56.981 58.100 -0.083 0.000 1.134 460 Y CB 0.933 39.334 38.460 -0.098 0.000 1.253 460 Y HN 0.300 nan 8.280 nan 0.000 0.478 461 D N 1.863 122.500 120.400 0.394 0.000 2.336 461 D HA 0.126 4.767 4.640 0.002 0.000 0.249 461 D C 1.039 177.574 176.300 0.392 0.000 1.213 461 D CA 0.390 54.557 54.000 0.279 0.000 0.870 461 D CB 1.613 42.541 40.800 0.213 0.000 1.076 461 D HN 0.963 nan 8.370 nan 0.000 0.483 462 K N 2.894 123.453 120.400 0.264 0.000 2.304 462 K HA -0.210 4.112 4.320 0.002 0.000 0.204 462 K C 1.706 178.473 176.600 0.277 0.000 1.044 462 K CA 1.924 58.373 56.287 0.270 0.000 0.932 462 K CB -0.496 nan 32.500 nan 0.000 0.735 462 K HN 0.558 nan 8.250 nan 0.000 0.468 463 A N 1.240 124.189 122.820 0.215 0.000 1.935 463 A HA -0.005 4.316 4.320 0.002 0.000 0.214 463 A C 2.035 179.716 177.584 0.162 0.000 1.178 463 A CA 1.339 53.470 52.037 0.156 0.000 0.640 463 A CB 0.006 19.065 19.000 0.098 0.000 0.825 463 A HN 0.535 nan 8.150 nan 0.000 0.447 464 D N -0.732 119.797 120.400 0.214 0.000 2.117 464 D HA -0.115 4.526 4.640 0.002 0.000 0.198 464 D C 1.589 177.953 176.300 0.107 0.000 0.982 464 D CA 1.043 55.146 54.000 0.172 0.000 0.828 464 D CB -0.497 40.463 40.800 0.268 0.000 0.967 464 D HN 0.453 nan 8.370 nan 0.000 0.464 465 F N 1.773 121.774 119.950 0.085 0.000 2.091 465 F HA -0.216 4.312 4.527 0.002 0.000 0.299 465 F C 2.221 177.984 175.800 -0.062 0.000 1.103 465 F CA 1.650 59.621 58.000 -0.048 0.000 1.228 465 F CB 0.068 39.148 39.000 0.133 0.000 0.984 465 F HN -0.093 nan 8.300 nan 0.000 0.477 466 E N -0.813 119.555 120.200 0.281 0.000 2.150 466 E HA -0.170 4.181 4.350 0.002 0.000 0.193 466 E C 2.102 178.707 176.600 0.007 0.000 0.985 466 E CA 1.592 58.086 56.400 0.157 0.000 0.814 466 E CB -0.164 29.641 29.700 0.174 0.000 0.752 466 E HN 0.390 nan 8.360 nan 0.000 0.466 467 T N 1.206 115.743 114.554 -0.028 0.000 2.708 467 T HA -0.125 4.226 4.350 0.002 0.000 0.266 467 T C 1.879 176.472 174.700 -0.179 0.000 1.037 467 T CA 0.838 62.909 62.100 -0.049 0.000 1.146 467 T CB -0.154 68.685 68.868 -0.049 0.000 0.865 467 T HN 0.100 nan 8.240 nan 0.000 0.435 468 L N 0.720 121.712 121.223 -0.386 0.000 2.017 468 L HA -0.159 4.182 4.340 0.002 0.000 0.208 468 L C 2.916 179.170 176.870 -1.027 0.000 1.073 468 L CA 1.498 55.864 54.840 -0.791 0.000 0.745 468 L CB -0.670 40.865 42.059 -0.872 0.000 0.894 468 L HN 0.313 nan 8.230 nan 0.000 0.432 469 Q N -0.433 119.000 119.800 -0.611 0.000 2.045 469 Q HA -0.306 4.036 4.340 0.002 0.000 0.206 469 Q C 2.302 178.182 176.000 -0.200 0.000 0.991 469 Q CA 2.351 57.957 55.803 -0.328 0.000 0.851 469 Q CB -0.373 28.277 28.738 -0.147 0.000 0.911 469 Q HN 0.467 nan 8.270 nan 0.000 0.418 470 Y N 0.992 121.162 120.300 -0.217 0.000 2.102 470 Y HA -0.295 4.256 4.550 0.002 0.000 0.280 470 Y C 2.212 178.018 175.900 -0.156 0.000 1.178 470 Y CA 2.294 60.314 58.100 -0.134 0.000 1.146 470 Y CB -0.693 37.710 38.460 -0.096 0.000 0.968 470 Y HN 0.105 nan 8.280 nan 0.000 0.504 471 T N 0.939 115.239 114.554 -0.423 0.000 2.674 471 T HA -0.172 4.180 4.350 0.002 0.000 0.265 471 T C 1.549 176.029 174.700 -0.368 0.000 1.039 471 T CA 1.776 63.597 62.100 -0.464 0.000 1.150 471 T CB -0.628 67.962 68.868 -0.464 0.000 0.864 471 T HN 0.276 nan 8.240 nan 0.000 0.427 472 F N 1.550 121.330 119.950 -0.284 0.000 2.171 472 F HA 0.006 4.534 4.527 0.002 0.000 0.300 472 F C 2.475 178.126 175.800 -0.248 0.000 1.090 472 F CA 0.468 58.296 58.000 -0.286 0.000 1.293 472 F CB -0.971 37.875 39.000 -0.258 0.000 1.013 472 F HN 0.285 nan 8.300 nan 0.000 0.486 473 E N -0.088 120.074 120.200 -0.063 0.000 2.150 473 E HA -0.185 4.166 4.350 0.002 0.000 0.193 473 E C 2.394 178.915 176.600 -0.131 0.000 0.985 473 E CA 0.683 57.033 56.400 -0.084 0.000 0.814 473 E CB 0.126 29.782 29.700 -0.073 0.000 0.752 473 E HN 0.051 nan 8.360 nan 0.000 0.466 474 R N 0.067 120.411 120.500 -0.260 0.000 2.073 474 R HA 0.016 4.357 4.340 0.002 0.000 0.229 474 R C 2.302 178.591 176.300 -0.018 0.000 1.120 474 R CA 1.108 57.085 56.100 -0.206 0.000 0.967 474 R CB -0.490 29.582 30.300 -0.379 0.000 0.862 474 R HN 0.357 nan 8.270 nan 0.000 0.436 475 M N 0.290 119.872 119.600 -0.030 0.000 2.149 475 M HA -0.198 4.283 4.480 0.002 0.000 0.261 475 M C 2.066 178.401 176.300 0.057 0.000 1.064 475 M CA 1.790 57.097 55.300 0.012 0.000 1.102 475 M CB -0.230 32.106 32.600 -0.440 0.000 1.369 475 M HN 0.001 nan 8.290 nan 0.000 0.408 476 K N 0.160 120.547 120.400 -0.022 0.000 2.025 476 K HA -0.136 4.185 4.320 0.002 0.000 0.207 476 K C 1.838 178.466 176.600 0.046 0.000 1.049 476 K CA 1.381 57.672 56.287 0.006 0.000 0.933 476 K CB -0.122 32.363 32.500 -0.025 0.000 0.714 476 K HN 0.359 nan 8.250 nan 0.000 0.438 477 E N 0.367 120.586 120.200 0.033 0.000 2.070 477 E HA -0.190 4.162 4.350 0.002 0.000 0.197 477 E C 2.104 178.738 176.600 0.055 0.000 1.004 477 E CA 1.630 58.051 56.400 0.034 0.000 0.805 477 E CB -0.014 29.698 29.700 0.020 0.000 0.744 477 E HN 0.157 nan 8.360 nan 0.000 0.451 478 S N 0.575 116.339 115.700 0.106 0.000 2.355 478 S HA -0.156 4.316 4.470 0.002 0.000 0.222 478 S C 2.149 176.799 174.600 0.083 0.000 1.031 478 S CA 0.878 59.150 58.200 0.120 0.000 0.993 478 S CB -0.295 63.045 63.200 0.233 0.000 0.859 478 S HN 0.408 nan 8.310 nan 0.000 0.453 479 A N 2.310 125.245 122.820 0.191 0.000 1.892 479 A HA -0.225 4.097 4.320 0.002 0.000 0.218 479 A C 1.829 179.410 177.584 -0.005 0.000 1.188 479 A CA 2.007 54.105 52.037 0.101 0.000 0.631 479 A CB -0.796 18.356 19.000 0.252 0.000 0.822 479 A HN 0.383 nan 8.150 nan 0.000 0.447 480 D N -0.464 119.949 120.400 0.022 0.000 2.183 480 D HA -0.025 4.616 4.640 0.002 0.000 0.203 480 D C 1.879 178.165 176.300 -0.023 0.000 0.969 480 D CA 0.911 54.912 54.000 0.002 0.000 0.842 480 D CB -0.240 40.568 40.800 0.014 0.000 0.957 480 D HN 0.544 nan 8.370 nan 0.000 0.484 481 I N 0.500 121.056 120.570 -0.023 0.000 2.286 481 I HA -0.188 3.983 4.170 0.002 0.000 0.245 481 I C 2.361 178.435 176.117 -0.073 0.000 1.104 481 I CA 0.535 61.813 61.300 -0.037 0.000 1.397 481 I CB -0.060 37.926 38.000 -0.022 0.000 1.072 481 I HN -0.059 nan 8.210 nan 0.000 0.417 482 L N 0.180 121.337 121.223 -0.110 0.000 2.046 482 L HA -0.223 4.118 4.340 0.002 0.000 0.208 482 L C 2.556 179.323 176.870 -0.173 0.000 1.077 482 L CA 1.329 56.063 54.840 -0.176 0.000 0.747 482 L CB -0.571 41.305 42.059 -0.305 0.000 0.896 482 L HN 0.249 nan 8.230 nan 0.000 0.432 483 L N -0.990 120.135 121.223 -0.162 0.000 2.081 483 L HA -0.256 4.085 4.340 0.002 0.000 0.212 483 L C 2.259 179.074 176.870 -0.092 0.000 1.080 483 L CA 1.218 55.973 54.840 -0.141 0.000 0.754 483 L CB -0.291 41.709 42.059 -0.098 0.000 0.893 483 L HN 0.375 nan 8.230 nan 0.000 0.433 484 M N -1.238 118.320 119.600 -0.071 0.000 2.428 484 M HA 0.078 4.559 4.480 0.002 0.000 0.239 484 M C 0.538 176.805 176.300 -0.055 0.000 1.121 484 M CA 0.083 55.353 55.300 -0.050 0.000 1.019 484 M CB -0.937 31.642 32.600 -0.034 0.000 1.485 484 M HN 0.164 nan 8.290 nan 0.000 0.484 485 N N 1.991 120.648 118.700 -0.072 0.000 2.475 485 N HA -0.000 4.741 4.740 0.002 0.000 0.267 485 N C 0.379 175.849 175.510 -0.067 0.000 1.169 485 N CA 0.749 53.756 53.050 -0.071 0.000 0.947 485 N CB 1.098 39.532 38.487 -0.089 0.000 1.061 485 N HN 0.211 nan 8.380 nan 0.000 0.466 486 T N -0.165 114.356 114.554 -0.056 0.000 3.174 486 T HA 0.108 4.459 4.350 0.002 0.000 0.269 486 T C 1.045 175.713 174.700 -0.054 0.000 1.017 486 T CA -0.312 61.757 62.100 -0.052 0.000 0.899 486 T CB 0.177 69.022 68.868 -0.040 0.000 1.077 486 T HN 0.662 nan 8.240 nan 0.000 0.552 487 E N 1.602 121.765 120.200 -0.061 0.000 2.140 487 E HA 0.024 4.375 4.350 0.002 0.000 0.191 487 E C 0.610 177.167 176.600 -0.072 0.000 0.973 487 E CA 0.272 56.636 56.400 -0.061 0.000 0.829 487 E CB 0.257 29.920 29.700 -0.061 0.000 0.781 487 E HN 0.323 nan 8.360 nan 0.000 0.466 488 N N 0.566 119.215 118.700 -0.085 0.000 2.790 488 N HA 0.107 4.848 4.740 0.002 0.000 0.256 488 N C -0.256 175.194 175.510 -0.100 0.000 1.409 488 N CA -0.117 52.873 53.050 -0.100 0.000 0.799 488 N CB 0.706 39.120 38.487 -0.120 0.000 1.170 488 N HN 0.046 nan 8.380 nan 0.000 0.507 489 K N 0.617 120.967 120.400 -0.083 0.000 2.044 489 K HA -0.131 4.190 4.320 0.002 0.000 0.210 489 K C -0.995 175.557 176.600 -0.080 0.000 1.049 489 K CA 1.598 57.841 56.287 -0.074 0.000 0.927 489 K CB -0.498 31.968 32.500 -0.056 0.000 0.713 489 K HN 0.352 nan 8.250 nan 0.000 0.443 490 P HA -0.154 nan 4.420 nan 0.000 0.217 490 P C 1.362 178.601 177.300 -0.103 0.000 1.150 490 P CA 0.798 63.843 63.100 -0.091 0.000 0.832 490 P CB 0.076 31.707 31.700 -0.116 0.000 0.787 491 L N -0.754 120.392 121.223 -0.128 0.000 2.017 491 L HA -0.148 4.193 4.340 0.002 0.000 0.208 491 L C 1.978 178.772 176.870 -0.127 0.000 1.073 491 L CA 2.004 56.761 54.840 -0.139 0.000 0.745 491 L CB -1.257 40.708 42.059 -0.157 0.000 0.894 491 L HN -0.149 nan 8.230 nan 0.000 0.432 492 I N -0.868 119.627 120.570 -0.125 0.000 2.179 492 I HA -0.230 3.942 4.170 0.002 0.000 0.242 492 I C 2.620 178.675 176.117 -0.103 0.000 1.088 492 I CA 1.224 62.443 61.300 -0.135 0.000 1.357 492 I CB -1.464 36.461 38.000 -0.124 0.000 1.051 492 I HN 0.114 nan 8.210 nan 0.000 0.409 493 V N 0.958 120.831 119.914 -0.068 0.000 2.332 493 V HA -0.267 3.855 4.120 0.002 0.000 0.248 493 V C 2.460 178.554 176.094 0.000 0.000 1.055 493 V CA 1.737 64.019 62.300 -0.030 0.000 1.038 493 V CB -0.704 31.110 31.823 -0.015 0.000 0.651 493 V HN 0.438 nan 8.190 nan 0.000 0.450 494 E N 0.159 120.351 120.200 -0.013 0.000 2.110 494 E HA -0.177 4.174 4.350 0.002 0.000 0.193 494 E C 2.001 178.608 176.600 0.012 0.000 0.988 494 E CA 1.785 58.198 56.400 0.022 0.000 0.804 494 E CB -0.160 29.526 29.700 -0.024 0.000 0.745 494 E HN 0.847 nan 8.360 nan 0.000 0.458 495 I N -2.589 117.958 120.570 -0.038 0.000 3.860 495 I HA 0.114 4.285 4.170 0.002 0.000 0.319 495 I C 1.777 177.925 176.117 0.053 0.000 1.279 495 I CA 0.138 61.444 61.300 0.010 0.000 1.220 495 I CB 0.181 38.105 38.000 -0.127 0.000 1.027 495 I HN -0.187 nan 8.210 nan 0.000 0.428 496 T N 2.777 117.301 114.554 -0.050 0.000 2.653 496 T HA -0.088 4.264 4.350 0.002 0.000 0.268 496 T C -0.358 174.225 174.700 -0.195 0.000 1.035 496 T CA 2.390 64.369 62.100 -0.203 0.000 1.154 496 T CB -1.182 67.578 68.868 -0.180 0.000 0.862 496 T HN 0.355 nan 8.240 nan 0.000 0.441 497 P HA -0.094 nan 4.420 nan 0.000 0.215 497 P C 1.316 178.540 177.300 -0.127 0.000 1.153 497 P CA 1.064 64.096 63.100 -0.114 0.000 0.853 497 P CB -0.174 31.306 31.700 -0.368 0.000 0.788 498 W N -0.827 120.479 121.300 0.010 0.000 2.418 498 W HA -0.062 4.600 4.660 0.002 0.000 0.292 498 W C 2.013 178.651 176.519 0.199 0.000 1.213 498 W CA 0.572 58.000 57.345 0.139 0.000 1.283 498 W CB -1.000 28.597 29.460 0.229 0.000 1.119 498 W HN -0.206 nan 8.180 nan 0.000 0.542 499 V N 0.245 120.233 119.914 0.124 0.000 2.287 499 V HA -0.349 3.772 4.120 0.002 0.000 0.248 499 V C 2.283 178.418 176.094 0.069 0.000 1.053 499 V CA 2.019 64.238 62.300 -0.135 0.000 1.027 499 V CB -1.223 30.314 31.823 -0.477 0.000 0.646 499 V HN 0.148 nan 8.190 nan 0.000 0.447 500 H N -0.322 118.785 119.070 0.061 0.000 2.319 500 H HA -0.215 4.342 4.556 0.002 0.000 0.297 500 H C 2.373 177.741 175.328 0.066 0.000 1.097 500 H CA 2.291 58.363 56.048 0.040 0.000 1.285 500 H CB -0.310 29.450 29.762 -0.003 0.000 1.368 500 H HN 0.428 nan 8.280 nan 0.000 0.495 501 Q N 0.047 119.972 119.800 0.207 0.000 2.167 501 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 501 Q C 2.180 178.299 176.000 0.199 0.000 0.970 501 Q CA 0.949 56.830 55.803 0.131 0.000 0.855 501 Q CB -0.416 28.348 28.738 0.045 0.000 0.911 501 Q HN 0.396 nan 8.270 nan 0.000 0.438 502 F N 0.437 120.476 119.950 0.148 0.000 2.163 502 F HA -0.022 4.506 4.527 0.002 0.000 0.297 502 F C 2.009 177.861 175.800 0.086 0.000 1.094 502 F CA 1.442 59.545 58.000 0.173 0.000 1.290 502 F CB -0.074 39.176 39.000 0.416 0.000 1.017 502 F HN -0.015 nan 8.300 nan 0.000 0.483 503 K N 0.506 121.039 120.400 0.222 0.000 2.063 503 K HA -0.186 4.135 4.320 0.002 0.000 0.208 503 K C 2.062 178.618 176.600 -0.075 0.000 1.048 503 K CA 1.903 58.212 56.287 0.036 0.000 0.928 503 K CB -0.345 32.214 32.500 0.098 0.000 0.713 503 K HN 0.391 nan 8.250 nan 0.000 0.442 504 L N 0.133 121.330 121.223 -0.043 0.000 2.093 504 L HA -0.158 4.183 4.340 0.002 0.000 0.208 504 L C 2.383 179.129 176.870 -0.206 0.000 1.085 504 L CA 1.363 56.135 54.840 -0.114 0.000 0.755 504 L CB -0.555 41.457 42.059 -0.079 0.000 0.904 504 L HN 0.245 nan 8.230 nan 0.000 0.435 505 T N -0.018 114.415 114.554 -0.201 0.000 2.708 505 T HA -0.194 4.157 4.350 0.002 0.000 0.266 505 T C 2.048 176.475 174.700 -0.454 0.000 1.037 505 T CA 1.391 63.321 62.100 -0.283 0.000 1.146 505 T CB -0.278 68.464 68.868 -0.211 0.000 0.865 505 T HN 0.446 nan 8.240 nan 0.000 0.435 506 A N 1.727 124.276 122.820 -0.452 0.000 1.865 506 A HA -0.176 4.145 4.320 0.002 0.000 0.217 506 A C 2.210 179.494 177.584 -0.500 0.000 1.191 506 A CA 1.833 53.576 52.037 -0.490 0.000 0.623 506 A CB -0.680 18.114 19.000 -0.344 0.000 0.826 506 A HN 0.591 nan 8.150 nan 0.000 0.444 507 E N -1.008 118.983 120.200 -0.347 0.000 2.085 507 E HA -0.250 4.101 4.350 0.002 0.000 0.194 507 E C 2.051 178.392 176.600 -0.432 0.000 0.994 507 E CA 1.494 57.700 56.400 -0.325 0.000 0.801 507 E CB -0.293 29.256 29.700 -0.252 0.000 0.743 507 E HN 0.733 nan 8.360 nan 0.000 0.453 508 M N 0.545 119.870 119.600 -0.458 0.000 2.117 508 M HA -0.128 4.354 4.480 0.002 0.000 0.262 508 M C 2.192 178.171 176.300 -0.535 0.000 1.065 508 M CA 1.998 57.016 55.300 -0.469 0.000 1.114 508 M CB -0.250 32.102 32.600 -0.415 0.000 1.361 508 M HN 0.164 nan 8.290 nan 0.000 0.408 509 G N 0.179 108.483 108.800 -0.827 0.000 2.459 509 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 509 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 509 G C 1.186 175.650 174.900 -0.727 0.000 1.183 509 G CA 1.189 45.493 45.100 -1.326 0.000 0.776 509 G HN 0.627 nan 8.290 nan 0.000 0.552 510 E N 0.278 120.184 120.200 -0.490 0.000 2.097 510 E HA -0.155 4.197 4.350 0.002 0.000 0.196 510 E C 2.479 179.011 176.600 -0.114 0.000 1.000 510 E CA 1.178 57.498 56.400 -0.132 0.000 0.804 510 E CB -0.044 29.605 29.700 -0.085 0.000 0.740 510 E HN 0.377 nan 8.360 nan 0.000 0.454 511 E N 0.338 120.408 120.200 -0.215 0.000 2.112 511 E HA -0.086 4.265 4.350 0.002 0.000 0.190 511 E C 2.352 178.881 176.600 -0.118 0.000 0.979 511 E CA 0.492 56.782 56.400 -0.183 0.000 0.814 511 E CB -0.120 29.381 29.700 -0.332 0.000 0.762 511 E HN 0.127 nan 8.360 nan 0.000 0.460 512 V N 1.764 121.602 119.914 -0.126 0.000 2.343 512 V HA -0.218 3.903 4.120 0.002 0.000 0.247 512 V C 2.497 178.624 176.094 0.055 0.000 1.051 512 V CA 1.265 63.552 62.300 -0.022 0.000 1.036 512 V CB -0.503 31.301 31.823 -0.031 0.000 0.654 512 V HN 0.205 nan 8.190 nan 0.000 0.451 513 L N -0.577 120.668 121.223 0.036 0.000 2.131 513 L HA -0.181 4.161 4.340 0.002 0.000 0.210 513 L C 2.510 179.581 176.870 0.334 0.000 1.092 513 L CA 1.548 56.463 54.840 0.126 0.000 0.759 513 L CB -0.589 41.375 42.059 -0.159 0.000 0.903 513 L HN 0.305 nan 8.230 nan 0.000 0.435 514 K N -0.334 120.212 120.400 0.243 0.000 2.217 514 K HA -0.084 4.237 4.320 0.002 0.000 0.202 514 K C 2.126 178.929 176.600 0.337 0.000 1.051 514 K CA 1.104 57.593 56.287 0.336 0.000 0.952 514 K CB -0.048 32.624 32.500 0.285 0.000 0.736 514 K HN 0.270 nan 8.250 nan 0.000 0.453 515 M N 0.197 119.900 119.600 0.172 0.000 2.175 515 M HA -0.147 4.334 4.480 0.002 0.000 0.264 515 M C 2.083 178.630 176.300 0.411 0.000 1.063 515 M CA 1.169 56.533 55.300 0.107 0.000 1.119 515 M CB -0.096 32.392 32.600 -0.186 0.000 1.377 515 M HN -0.071 nan 8.290 nan 0.000 0.415 516 V N 0.115 120.284 119.914 0.425 0.000 2.295 516 V HA -0.197 3.924 4.120 0.002 0.000 0.246 516 V C 1.261 177.687 176.094 0.554 0.000 1.049 516 V CA 1.437 64.072 62.300 0.559 0.000 1.024 516 V CB -0.613 31.602 31.823 0.653 0.000 0.648 516 V HN 0.454 nan 8.190 nan 0.000 0.447 520 N N 0.411 119.263 118.700 0.253 0.000 2.571 520 N HA 0.176 4.917 4.740 0.002 0.000 0.273 520 N C 0.098 175.764 175.510 0.260 0.000 1.340 520 N CA -0.765 52.420 53.050 0.224 0.000 0.789 520 N CB 1.914 40.493 38.487 0.152 0.000 1.514 520 N HN 0.116 nan 8.380 nan 0.000 0.499 521 E N -0.104 120.169 120.200 0.121 0.000 2.058 521 E HA -0.264 4.087 4.350 0.002 0.000 0.194 521 E C 1.211 177.885 176.600 0.124 0.000 0.997 521 E CA 2.295 58.684 56.400 -0.018 0.000 0.801 521 E CB -0.092 29.410 29.700 -0.329 0.000 0.746 521 E HN 0.690 nan 8.360 nan 0.000 0.450 522 S N -0.849 114.921 115.700 0.117 0.000 2.406 522 S HA -0.169 4.302 4.470 0.002 0.000 0.228 522 S C 2.005 176.696 174.600 0.152 0.000 1.020 522 S CA 0.754 59.021 58.200 0.111 0.000 0.965 522 S CB -0.560 62.692 63.200 0.086 0.000 0.798 522 S HN 0.495 nan 8.310 nan 0.000 0.488 523 Y N 1.457 121.821 120.300 0.105 0.000 2.163 523 Y HA -0.027 4.524 4.550 0.002 0.000 0.288 523 Y C 1.993 177.970 175.900 0.129 0.000 1.136 523 Y CA 1.398 59.563 58.100 0.108 0.000 1.147 523 Y CB -0.701 37.830 38.460 0.119 0.000 0.987 523 Y HN 0.288 nan 8.280 nan 0.000 0.509 524 F N 0.273 120.301 119.950 0.129 0.000 2.063 524 F HA -0.337 4.191 4.527 0.002 0.000 0.298 524 F C 2.010 177.714 175.800 -0.159 0.000 1.109 524 F CA 2.116 60.117 58.000 0.001 0.000 1.212 524 F CB -0.590 38.441 39.000 0.053 0.000 0.973 524 F HN 0.048 nan 8.300 nan 0.000 0.480 525 L N -0.227 121.026 121.223 0.050 0.000 2.046 525 L HA -0.221 4.120 4.340 0.002 0.000 0.208 525 L C 2.633 179.474 176.870 -0.048 0.000 1.077 525 L CA 1.435 56.251 54.840 -0.040 0.000 0.747 525 L CB -0.641 41.406 42.059 -0.019 0.000 0.896 525 L HN 0.064 nan 8.230 nan 0.000 0.432 526 R N -0.147 120.293 120.500 -0.099 0.000 2.103 526 R HA -0.168 4.173 4.340 0.002 0.000 0.242 526 R C 2.351 178.542 176.300 -0.182 0.000 1.142 526 R CA 1.216 57.231 56.100 -0.140 0.000 0.960 526 R CB -0.189 30.001 30.300 -0.183 0.000 0.858 526 R HN 0.236 nan 8.270 nan 0.000 0.439 527 K N -0.085 120.123 120.400 -0.319 0.000 2.057 527 K HA -0.168 4.153 4.320 0.002 0.000 0.206 527 K C 1.960 178.445 176.600 -0.191 0.000 1.050 527 K CA 1.289 57.399 56.287 -0.295 0.000 0.935 527 K CB -0.608 31.645 32.500 -0.411 0.000 0.715 527 K HN 0.292 nan 8.250 nan 0.000 0.439 528 Y N 2.841 122.905 120.300 -0.393 0.000 2.165 528 Y HA -0.235 4.317 4.550 0.002 0.000 0.286 528 Y C 1.798 177.656 175.900 -0.071 0.000 1.155 528 Y CA 1.620 59.582 58.100 -0.230 0.000 1.164 528 Y CB -0.171 38.094 38.460 -0.324 0.000 0.978 528 Y HN 0.104 nan 8.280 nan 0.000 0.513 529 N N -0.583 118.126 118.700 0.015 0.000 2.142 529 N HA -0.217 4.524 4.740 0.002 0.000 0.186 529 N C 1.848 177.303 175.510 -0.091 0.000 1.023 529 N CA 1.782 54.799 53.050 -0.054 0.000 0.852 529 N CB -0.868 37.625 38.487 0.009 0.000 0.998 529 N HN 0.635 nan 8.380 nan 0.000 0.424 530 H N 0.335 119.291 119.070 -0.189 0.000 2.352 530 H HA -0.046 4.511 4.556 0.002 0.000 0.299 530 H C 1.820 177.001 175.328 -0.245 0.000 1.097 530 H CA 1.134 57.063 56.048 -0.199 0.000 1.311 530 H CB 0.337 29.988 29.762 -0.184 0.000 1.377 530 H HN -0.086 nan 8.280 nan 0.000 0.504 531 V N 1.299 121.084 119.914 -0.215 0.000 2.332 531 V HA -0.264 3.858 4.120 0.002 0.000 0.248 531 V C 2.377 178.218 176.094 -0.422 0.000 1.055 531 V CA 1.692 63.770 62.300 -0.370 0.000 1.038 531 V CB -0.346 31.270 31.823 -0.345 0.000 0.651 531 V HN 0.388 nan 8.190 nan 0.000 0.450 532 K N 0.599 120.742 120.400 -0.428 0.000 2.063 532 K HA -0.108 4.213 4.320 0.002 0.000 0.208 532 K C 2.268 178.684 176.600 -0.307 0.000 1.048 532 K CA 1.705 57.756 56.287 -0.392 0.000 0.928 532 K CB -0.992 31.282 32.500 -0.376 0.000 0.713 532 K HN 0.499 nan 8.250 nan 0.000 0.442 533 A N 1.105 123.783 122.820 -0.237 0.000 1.930 533 A HA -0.086 4.236 4.320 0.002 0.000 0.217 533 A C 2.328 179.789 177.584 -0.205 0.000 1.175 533 A CA 1.131 53.045 52.037 -0.205 0.000 0.627 533 A CB -0.550 18.384 19.000 -0.110 0.000 0.815 533 A HN 0.197 nan 8.150 nan 0.000 0.443 534 L N -0.899 120.199 121.223 -0.207 0.000 2.156 534 L HA -0.198 4.143 4.340 0.002 0.000 0.208 534 L C 2.783 179.525 176.870 -0.214 0.000 1.095 534 L CA 1.168 55.877 54.840 -0.219 0.000 0.770 534 L CB -0.513 41.369 42.059 -0.295 0.000 0.914 534 L HN 0.457 nan 8.230 nan 0.000 0.439 535 Q N -0.309 119.338 119.800 -0.255 0.000 2.084 535 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 535 Q C 2.242 178.175 176.000 -0.111 0.000 0.978 535 Q CA 1.455 57.143 55.803 -0.192 0.000 0.844 535 Q CB -0.129 28.468 28.738 -0.236 0.000 0.898 535 Q HN 0.570 nan 8.270 nan 0.000 0.426 536 Q N 0.399 120.034 119.800 -0.276 0.000 2.079 536 Q HA -0.175 4.167 4.340 0.002 0.000 0.200 536 Q C 2.099 178.040 176.000 -0.098 0.000 0.974 536 Q CA 1.084 56.634 55.803 -0.422 0.000 0.840 536 Q CB 0.042 28.298 28.738 -0.804 0.000 0.898 536 Q HN 0.419 nan 8.270 nan 0.000 0.430 537 Q N -0.057 119.674 119.800 -0.115 0.000 2.135 537 Q HA -0.161 4.181 4.340 0.002 0.000 0.204 537 Q C 2.051 178.085 176.000 0.056 0.000 0.981 537 Q CA 1.243 57.021 55.803 -0.042 0.000 0.856 537 Q CB -0.072 28.607 28.738 -0.098 0.000 0.902 537 Q HN 0.463 nan 8.270 nan 0.000 0.425 538 M N -0.641 118.975 119.600 0.026 0.000 2.132 538 M HA -0.133 4.348 4.480 0.002 0.000 0.263 538 M C 1.993 178.346 176.300 0.088 0.000 1.065 538 M CA 1.198 56.516 55.300 0.030 0.000 1.122 538 M CB -0.287 32.305 32.600 -0.014 0.000 1.365 538 M HN 0.192 nan 8.290 nan 0.000 0.411 539 F N 0.378 120.336 119.950 0.012 0.000 2.095 539 F HA -0.321 4.207 4.527 0.002 0.000 0.298 539 F C 2.358 178.184 175.800 0.043 0.000 1.104 539 F CA 1.862 59.894 58.000 0.053 0.000 1.232 539 F CB -0.637 38.478 39.000 0.192 0.000 0.987 539 F HN 0.084 nan 8.300 nan 0.000 0.475 540 Y N 0.860 121.211 120.300 0.084 0.000 2.097 540 Y HA -0.274 4.278 4.550 0.002 0.000 0.282 540 Y C 2.225 178.032 175.900 -0.156 0.000 1.152 540 Y CA 2.295 60.367 58.100 -0.048 0.000 1.136 540 Y CB -0.651 37.808 38.460 -0.002 0.000 0.975 540 Y HN 0.141 nan 8.280 nan 0.000 0.498 541 I N 0.237 120.797 120.570 -0.015 0.000 2.208 541 I HA -0.326 3.845 4.170 0.002 0.000 0.245 541 I C 2.019 177.963 176.117 -0.287 0.000 1.097 541 I CA 2.004 63.215 61.300 -0.148 0.000 1.363 541 I CB -0.482 37.489 38.000 -0.048 0.000 1.051 541 I HN 0.259 nan 8.210 nan 0.000 0.413 542 D N -0.058 120.175 120.400 -0.278 0.000 2.310 542 D HA -0.151 4.490 4.640 0.002 0.000 0.212 542 D C 2.006 178.069 176.300 -0.396 0.000 0.965 542 D CA 0.912 54.728 54.000 -0.308 0.000 0.879 542 D CB 0.202 40.860 40.800 -0.236 0.000 0.921 542 D HN 0.250 nan 8.370 nan 0.000 0.510 543 Q N -1.401 118.081 119.800 -0.530 0.000 2.352 543 Q HA 0.119 4.460 4.340 0.002 0.000 0.212 543 Q C 1.476 177.216 176.000 -0.434 0.000 0.888 543 Q CA 0.841 56.331 55.803 -0.522 0.000 0.934 543 Q CB 1.026 29.344 28.738 -0.701 0.000 1.093 543 Q HN 0.454 nan 8.270 nan 0.000 0.523 544 T N -4.186 110.077 114.554 -0.484 0.000 2.958 544 T HA 0.263 4.615 4.350 0.002 0.000 0.256 544 T C 0.911 175.441 174.700 -0.283 0.000 0.983 544 T CA -0.233 61.612 62.100 -0.426 0.000 0.924 544 T CB 0.423 68.884 68.868 -0.679 0.000 1.136 544 T HN -0.142 nan 8.240 nan 0.000 0.506 545 S N 2.588 118.121 115.700 -0.279 0.000 2.565 545 S HA 0.532 5.003 4.470 0.002 0.000 0.290 545 S C 0.215 174.691 174.600 -0.207 0.000 1.150 545 S CA -0.466 57.600 58.200 -0.224 0.000 1.058 545 S CB 0.979 64.015 63.200 -0.274 0.000 1.032 545 S HN 0.546 nan 8.310 nan 0.000 0.510 546 N N 1.498 120.122 118.700 -0.127 0.000 2.740 546 N HA -0.159 4.582 4.740 0.002 0.000 0.248 546 N C -0.878 174.610 175.510 -0.036 0.000 1.062 546 N CA 0.330 53.352 53.050 -0.046 0.000 0.704 546 N CB -0.721 37.713 38.487 -0.089 0.000 0.968 546 N HN 0.433 nan 8.380 nan 0.000 0.547 547 Q N 0.806 120.573 119.800 -0.055 0.000 2.513 547 Q HA 0.150 4.492 4.340 0.002 0.000 0.227 547 Q C 0.171 176.158 176.000 -0.021 0.000 1.257 547 Q CA 0.065 55.832 55.803 -0.059 0.000 0.915 547 Q CB -0.456 28.230 28.738 -0.087 0.000 1.507 547 Q HN 0.722 nan 8.270 nan 0.000 0.543 548 N N 0.197 118.898 118.700 0.003 0.000 2.471 548 N HA 0.486 5.227 4.740 0.002 0.000 0.288 548 N C -2.308 173.149 175.510 -0.089 0.000 1.220 548 N CA -1.688 51.372 53.050 0.016 0.000 0.893 548 N CB 0.860 39.428 38.487 0.135 0.000 1.256 548 N HN -0.133 nan 8.380 nan 0.000 0.534 549 P HA 0.051 nan 4.420 nan 0.000 0.237 549 P C -0.239 176.712 177.300 -0.582 0.000 1.178 549 P CA 0.954 63.737 63.100 -0.529 0.000 0.766 549 P CB -0.064 31.112 31.700 -0.874 0.000 0.876 550 Y N -0.976 119.336 120.300 0.020 0.000 2.576 550 Y HA 0.282 4.833 4.550 0.002 0.000 0.282 550 Y C 0.709 176.628 175.900 0.032 0.000 1.139 550 Y CA 0.197 58.311 58.100 0.023 0.000 1.265 550 Y CB -0.108 38.369 38.460 0.028 0.000 1.376 550 Y HN -0.220 nan 8.280 nan 0.000 0.511 551 Q N 0.722 120.637 119.800 0.192 0.000 3.605 551 Q HA 0.299 4.640 4.340 0.002 0.000 0.222 551 Q C -2.900 173.162 176.000 0.103 0.000 0.915 551 Q CA -1.947 53.937 55.803 0.134 0.000 0.731 551 Q CB 1.704 30.538 28.738 0.160 0.000 1.423 551 Q HN 0.025 nan 8.270 nan 0.000 0.446 552 P HA 0.454 nan 4.420 nan 0.000 0.272 552 P C 0.465 177.746 177.300 -0.031 0.000 1.230 552 P CA 0.607 63.703 63.100 -0.007 0.000 0.788 552 P CB 1.169 32.834 31.700 -0.059 0.000 0.949 553 G N -0.546 108.203 108.800 -0.086 0.000 2.466 553 G HA2 0.051 4.012 3.960 0.002 0.000 0.316 553 G HA3 0.051 4.012 3.960 0.002 0.000 0.316 553 G C -1.659 173.109 174.900 -0.220 0.000 1.270 553 G CA -0.410 44.593 45.100 -0.162 0.000 0.982 553 G HN 0.521 nan 8.290 nan 0.000 0.506 554 V N 1.356 121.098 119.914 -0.287 0.000 2.555 554 V HA 0.538 4.659 4.120 0.002 0.000 0.283 554 V C -0.701 175.249 176.094 -0.240 0.000 1.020 554 V CA -1.056 60.950 62.300 -0.490 0.000 0.883 554 V CB 1.488 32.853 31.823 -0.763 0.000 1.030 554 V HN 0.736 nan 8.190 nan 0.000 0.448 555 K N 1.860 122.199 120.400 -0.102 0.000 2.156 555 K HA 0.879 5.201 4.320 0.002 0.000 0.254 555 K C -0.235 176.350 176.600 -0.025 0.000 0.950 555 K CA -0.493 55.703 56.287 -0.151 0.000 0.849 555 K CB 2.229 34.487 32.500 -0.402 0.000 1.100 555 K HN 0.671 nan 8.250 nan 0.000 0.434 556 T N -0.843 113.727 114.554 0.027 0.000 2.942 556 T HA 0.472 4.823 4.350 0.002 0.000 0.327 556 T C -1.100 173.681 174.700 0.135 0.000 1.360 556 T CA 0.193 62.383 62.100 0.149 0.000 1.055 556 T CB 0.750 69.808 68.868 0.317 0.000 1.261 556 T HN 0.667 nan 8.240 nan 0.000 0.485 557 A N 2.031 124.958 122.820 0.178 0.000 2.704 557 A HA -0.174 4.148 4.320 0.002 0.000 0.299 557 A C 1.381 179.036 177.584 0.118 0.000 1.507 557 A CA 2.131 54.275 52.037 0.177 0.000 0.776 557 A CB -2.647 16.439 19.000 0.143 0.000 1.027 557 A HN 1.700 nan 8.150 nan 0.000 0.475 558 T N -3.021 111.608 114.554 0.126 0.000 3.055 558 T HA 0.019 4.370 4.350 0.002 0.000 0.265 558 T C 1.601 176.373 174.700 0.121 0.000 1.111 558 T CA 1.231 63.404 62.100 0.121 0.000 1.118 558 T CB -0.056 68.923 68.868 0.186 0.000 0.909 558 T HN 0.681 nan 8.240 nan 0.000 0.501 559 R N 0.170 120.746 120.500 0.127 0.000 2.075 559 R HA 0.130 4.471 4.340 0.002 0.000 0.226 559 R C 1.633 177.989 176.300 0.093 0.000 1.114 559 R CA 1.111 57.276 56.100 0.108 0.000 0.972 559 R CB 0.129 30.493 30.300 0.105 0.000 0.869 559 R HN 0.376 nan 8.270 nan 0.000 0.437 560 V N -0.679 119.293 119.914 0.097 0.000 3.029 560 V HA 0.036 4.157 4.120 0.002 0.000 0.230 560 V C 1.919 178.053 176.094 0.068 0.000 1.254 560 V CA 0.205 62.554 62.300 0.083 0.000 1.276 560 V CB 0.010 31.887 31.823 0.090 0.000 1.080 560 V HN 0.134 nan 8.190 nan 0.000 0.495 561 I N 0.632 121.239 120.570 0.062 0.000 2.142 561 I HA -0.206 3.965 4.170 0.002 0.000 0.240 561 I C 2.571 178.700 176.117 0.020 0.000 1.078 561 I CA 1.684 63.009 61.300 0.041 0.000 1.343 561 I CB -0.276 37.725 38.000 0.002 0.000 1.046 561 I HN 0.243 nan 8.210 nan 0.000 0.405 562 K N 1.293 121.699 120.400 0.009 0.000 2.032 562 K HA -0.138 4.183 4.320 0.002 0.000 0.209 562 K C -0.688 175.911 176.600 -0.001 0.000 1.048 562 K CA 1.876 58.152 56.287 -0.018 0.000 0.927 562 K CB -1.499 30.998 32.500 -0.005 0.000 0.712 562 K HN 0.122 nan 8.250 nan 0.000 0.441 563 P HA -0.121 nan 4.420 nan 0.000 0.217 563 P C 1.297 178.624 177.300 0.045 0.000 1.150 563 P CA 0.868 63.992 63.100 0.040 0.000 0.832 563 P CB -0.001 31.732 31.700 0.055 0.000 0.787 564 L N -0.738 120.515 121.223 0.050 0.000 1.994 564 L HA -0.128 4.214 4.340 0.002 0.000 0.208 564 L C 2.224 179.123 176.870 0.049 0.000 1.071 564 L CA 1.792 56.673 54.840 0.068 0.000 0.745 564 L CB -1.105 40.996 42.059 0.069 0.000 0.892 564 L HN -0.163 nan 8.230 nan 0.000 0.431 565 I N -0.145 120.430 120.570 0.008 0.000 2.163 565 I HA -0.309 3.862 4.170 0.002 0.000 0.243 565 I C 2.049 178.162 176.117 -0.007 0.000 1.085 565 I CA 1.546 62.818 61.300 -0.046 0.000 1.347 565 I CB -0.624 37.274 38.000 -0.170 0.000 1.044 565 I HN 0.322 nan 8.210 nan 0.000 0.408 566 D N 0.632 121.027 120.400 -0.008 0.000 2.117 566 D HA -0.135 4.506 4.640 0.002 0.000 0.197 566 D C 2.365 178.718 176.300 0.088 0.000 0.987 566 D CA 1.193 55.209 54.000 0.026 0.000 0.829 566 D CB -0.201 40.601 40.800 0.005 0.000 0.961 566 D HN 0.291 nan 8.370 nan 0.000 0.460 567 R N -0.105 120.429 120.500 0.057 0.000 2.115 567 R HA 0.010 4.351 4.340 0.002 0.000 0.226 567 R C 2.239 178.537 176.300 -0.003 0.000 1.100 567 R CA 1.124 57.248 56.100 0.040 0.000 0.980 567 R CB -0.206 30.120 30.300 0.043 0.000 0.875 567 R HN 0.092 nan 8.270 nan 0.000 0.445 568 T N 0.890 115.448 114.554 0.007 0.000 2.777 568 T HA -0.131 4.220 4.350 0.002 0.000 0.266 568 T C 1.308 175.990 174.700 -0.029 0.000 1.040 568 T CA 1.110 63.167 62.100 -0.071 0.000 1.141 568 T CB -0.278 68.612 68.868 0.036 0.000 0.868 568 T HN 0.150 nan 8.240 nan 0.000 0.444 569 F N 2.510 122.411 119.950 -0.080 0.000 2.046 569 F HA -0.094 4.434 4.527 0.002 0.000 0.297 569 F C 2.538 178.329 175.800 -0.015 0.000 1.123 569 F CA 1.372 59.342 58.000 -0.049 0.000 1.199 569 F CB -0.835 38.123 39.000 -0.071 0.000 0.972 569 F HN 0.143 nan 8.300 nan 0.000 0.474 570 A N -0.659 122.198 122.820 0.061 0.000 1.948 570 A HA -0.213 4.108 4.320 0.002 0.000 0.220 570 A C 2.162 179.637 177.584 -0.183 0.000 1.177 570 A CA 2.439 54.446 52.037 -0.050 0.000 0.636 570 A CB -1.464 17.569 19.000 0.054 0.000 0.815 570 A HN 0.518 nan 8.150 nan 0.000 0.449 571 T N -0.286 114.128 114.554 -0.234 0.000 2.770 571 T HA -0.091 4.261 4.350 0.002 0.000 0.263 571 T C 2.005 176.333 174.700 -0.621 0.000 1.039 571 T CA 1.907 63.736 62.100 -0.451 0.000 1.142 571 T CB -0.656 67.947 68.868 -0.441 0.000 0.868 571 T HN 0.625 nan 8.240 nan 0.000 0.435 572 V N 0.111 119.840 119.914 -0.308 0.000 2.548 572 V HA -0.020 4.101 4.120 0.002 0.000 0.249 572 V C 2.387 178.559 176.094 0.131 0.000 1.055 572 V CA 0.936 63.243 62.300 0.011 0.000 1.065 572 V CB -1.229 30.740 31.823 0.244 0.000 0.681 572 V HN 0.281 nan 8.190 nan 0.000 0.462 573 V N 0.525 120.414 119.914 -0.041 0.000 2.427 573 V HA -0.235 3.886 4.120 0.002 0.000 0.248 573 V C 2.703 178.803 176.094 0.010 0.000 1.051 573 V CA 2.561 64.849 62.300 -0.021 0.000 1.048 573 V CB -0.779 30.880 31.823 -0.274 0.000 0.666 573 V HN 0.650 nan 8.190 nan 0.000 0.456 574 K N -0.505 119.841 120.400 -0.090 0.000 2.057 574 K HA -0.185 4.136 4.320 0.002 0.000 0.207 574 K C 2.086 178.753 176.600 0.112 0.000 1.049 574 K CA 1.762 58.025 56.287 -0.041 0.000 0.931 574 K CB -0.197 32.220 32.500 -0.139 0.000 0.714 574 K HN 0.345 nan 8.250 nan 0.000 0.440 575 F N 0.197 120.187 119.950 0.066 0.000 2.146 575 F HA -0.084 4.444 4.527 0.002 0.000 0.298 575 F C 2.149 177.946 175.800 -0.005 0.000 1.096 575 F CA 0.508 58.533 58.000 0.041 0.000 1.275 575 F CB -1.139 37.917 39.000 0.094 0.000 1.008 575 F HN 0.032 nan 8.300 nan 0.000 0.480 576 F N 1.451 121.421 119.950 0.033 0.000 2.095 576 F HA -0.258 4.270 4.527 0.002 0.000 0.298 576 F C 2.212 177.998 175.800 -0.024 0.000 1.104 576 F CA 1.640 59.562 58.000 -0.131 0.000 1.232 576 F CB -0.457 38.160 39.000 -0.637 0.000 0.987 576 F HN -0.131 nan 8.300 nan 0.000 0.475 577 N N 0.444 119.253 118.700 0.181 0.000 2.149 577 N HA -0.196 4.546 4.740 0.002 0.000 0.188 577 N C 1.754 177.216 175.510 -0.081 0.000 1.019 577 N CA 1.578 54.651 53.050 0.037 0.000 0.857 577 N CB -0.492 38.012 38.487 0.028 0.000 0.997 577 N HN 0.539 nan 8.380 nan 0.000 0.426 578 Q N 0.230 120.006 119.800 -0.041 0.000 2.083 578 Q HA -0.018 4.324 4.340 0.002 0.000 0.198 578 Q C 1.949 177.834 176.000 -0.192 0.000 0.969 578 Q CA 1.011 56.769 55.803 -0.075 0.000 0.838 578 Q CB 0.042 28.784 28.738 0.006 0.000 0.900 578 Q HN 0.300 nan 8.270 nan 0.000 0.436 579 K N 0.132 120.354 120.400 -0.297 0.000 2.007 579 K HA -0.071 4.251 4.320 0.002 0.000 0.206 579 K C 0.804 176.935 176.600 -0.782 0.000 1.047 579 K CA 1.063 57.004 56.287 -0.576 0.000 0.937 579 K CB 0.144 32.197 32.500 -0.746 0.000 0.718 579 K HN 0.060 nan 8.250 nan 0.000 0.438 580 F N 1.131 120.771 119.950 -0.516 0.000 2.660 580 F HA 0.206 4.735 4.527 0.002 0.000 0.297 580 F C 0.339 175.953 175.800 -0.310 0.000 1.132 580 F CA -0.446 57.270 58.000 -0.473 0.000 1.372 580 F CB -0.129 38.414 39.000 -0.761 0.000 1.003 580 F HN 0.099 nan 8.300 nan 0.000 0.524 581 N N 1.176 119.778 118.700 -0.164 0.000 2.716 581 N HA -0.229 4.512 4.740 0.002 0.000 0.250 581 N C -0.244 175.154 175.510 -0.186 0.000 1.033 581 N CA 0.632 53.592 53.050 -0.149 0.000 0.727 581 N CB -0.798 37.637 38.487 -0.086 0.000 0.950 581 N HN 0.415 nan 8.380 nan 0.000 0.541 582 A N -0.503 122.203 122.820 -0.190 0.000 2.284 582 A HA 0.730 5.051 4.320 0.002 0.000 0.317 582 A C 0.049 177.419 177.584 -0.358 0.000 1.120 582 A CA -0.323 51.640 52.037 -0.123 0.000 0.900 582 A CB 0.679 19.773 19.000 0.156 0.000 1.319 582 A HN 0.540 nan 8.150 nan 0.000 0.494 583 H N -0.581 118.544 119.070 0.091 0.000 2.767 583 H HA 0.333 4.890 4.556 0.002 0.000 0.235 583 H C -0.750 174.611 175.328 0.056 0.000 1.256 583 H CA -0.360 55.728 56.048 0.067 0.000 0.957 583 H CB 0.094 29.890 29.762 0.056 0.000 2.117 583 H HN 0.365 nan 8.280 nan 0.000 0.602 584 L N 1.198 122.470 121.223 0.081 0.000 2.485 584 L HA -0.005 4.336 4.340 0.002 0.000 0.275 584 L C 0.538 177.483 176.870 0.125 0.000 1.207 584 L CA 0.245 55.075 54.840 -0.016 0.000 0.855 584 L CB 0.416 42.270 42.059 -0.342 0.000 1.114 584 L HN 0.419 nan 8.230 nan 0.000 0.485 585 D N 1.816 122.370 120.400 0.258 0.000 2.317 585 D HA 0.265 4.906 4.640 0.002 0.000 0.252 585 D C 0.514 177.027 176.300 0.354 0.000 1.174 585 D CA -0.142 54.020 54.000 0.271 0.000 0.866 585 D CB 1.659 42.608 40.800 0.247 0.000 1.127 585 D HN 0.547 nan 8.370 nan 0.000 0.467 586 A N 3.280 126.243 122.820 0.239 0.000 2.275 586 A HA 0.142 4.463 4.320 0.002 0.000 0.212 586 A C 1.085 178.876 177.584 0.345 0.000 1.201 586 A CA 0.317 52.494 52.037 0.233 0.000 0.843 586 A CB -0.689 18.364 19.000 0.088 0.000 0.873 586 A HN 0.666 nan 8.150 nan 0.000 0.492 587 T N -2.356 112.353 114.554 0.259 0.000 2.900 587 T HA 0.325 4.676 4.350 0.002 0.000 0.307 587 T C 0.939 175.718 174.700 0.131 0.000 1.065 587 T CA 0.643 62.839 62.100 0.161 0.000 1.105 587 T CB 1.117 70.032 68.868 0.078 0.000 0.979 587 T HN 0.386 nan 8.240 nan 0.000 0.544 588 T N -2.360 112.210 114.554 0.027 0.000 2.955 588 T HA 0.231 4.583 4.350 0.002 0.000 0.251 588 T C -0.108 174.520 174.700 -0.119 0.000 1.002 588 T CA -0.298 61.733 62.100 -0.115 0.000 0.970 588 T CB 0.214 69.053 68.868 -0.048 0.000 1.091 588 T HN 0.565 nan 8.240 nan 0.000 0.495 589 D N 1.711 122.083 120.400 -0.047 0.000 2.303 589 D HA 0.290 4.932 4.640 0.002 0.000 0.236 589 D C -1.111 175.168 176.300 -0.034 0.000 1.068 589 D CA -0.568 53.423 54.000 -0.016 0.000 0.830 589 D CB 1.143 41.953 40.800 0.017 0.000 1.109 589 D HN 0.272 nan 8.370 nan 0.000 0.496 590 Y N 2.915 123.126 120.300 -0.148 0.000 2.620 590 Y HA 0.190 4.742 4.550 0.002 0.000 0.330 590 Y C -0.487 175.150 175.900 -0.438 0.000 1.186 590 Y CA -0.069 57.862 58.100 -0.281 0.000 1.467 590 Y CB 0.501 38.769 38.460 -0.319 0.000 1.262 590 Y HN 0.262 nan 8.280 nan 0.000 0.550 591 M N 10.512 129.384 119.600 -1.212 0.000 2.124 591 M HA 0.389 4.870 4.480 0.002 0.000 0.280 591 M C -2.303 173.240 176.300 -1.261 0.000 0.954 591 M CA -2.537 52.112 55.300 -1.085 0.000 0.958 591 M CB 1.664 33.993 32.600 -0.451 0.000 1.611 591 M HN 0.389 nan 8.290 nan 0.000 0.449 592 P HA -0.025 nan 4.420 nan 0.000 0.221 592 P C -0.507 176.493 177.300 -0.500 0.000 1.150 592 P CA 1.156 63.756 63.100 -0.833 0.000 0.800 592 P CB -0.035 31.263 31.700 -0.670 0.000 0.787 593 H N -0.272 118.649 119.070 -0.247 0.000 2.483 593 H HA 0.443 5.001 4.556 0.002 0.000 0.338 593 H C 0.518 175.754 175.328 -0.153 0.000 1.152 593 H CA -0.639 55.319 56.048 -0.150 0.000 1.264 593 H CB 1.219 30.922 29.762 -0.099 0.000 1.510 593 H HN -0.128 nan 8.280 nan 0.000 0.530 594 K N 1.385 121.787 120.400 0.004 0.000 2.352 594 K HA 0.537 4.859 4.320 0.002 0.000 0.240 594 K C -0.780 175.803 176.600 -0.029 0.000 1.017 594 K CA -0.918 55.349 56.287 -0.034 0.000 0.851 594 K CB 2.639 35.118 32.500 -0.035 0.000 1.261 594 K HN 0.433 nan 8.250 nan 0.000 0.451 607 L N 1.707 122.923 121.223 -0.011 0.000 2.418 607 L HA 0.487 4.828 4.340 0.002 0.000 0.265 607 L C 0.492 177.383 176.870 0.034 0.000 1.143 607 L CA -0.275 54.571 54.840 0.010 0.000 0.809 607 L CB 0.874 42.941 42.059 0.013 0.000 1.124 607 L HN 0.396 nan 8.230 nan 0.000 0.456 608 Q N 1.244 121.080 119.800 0.059 0.000 2.372 608 Q HA 0.526 4.868 4.340 0.002 0.000 0.273 608 Q C -1.465 174.594 176.000 0.098 0.000 1.078 608 Q CA -0.691 55.158 55.803 0.077 0.000 0.806 608 Q CB 3.351 32.123 28.738 0.057 0.000 1.332 608 Q HN 0.317 nan 8.270 nan 0.000 0.435 609 V N 3.079 123.064 119.914 0.119 0.000 2.350 609 V HA 0.387 4.508 4.120 0.002 0.000 0.285 609 V C -0.717 175.382 176.094 0.008 0.000 1.014 609 V CA -0.634 61.727 62.300 0.100 0.000 0.831 609 V CB 1.352 33.294 31.823 0.198 0.000 1.000 609 V HN 0.542 nan 8.190 nan 0.000 0.433 610 K N 3.956 124.348 120.400 -0.012 0.000 2.450 610 K HA 0.773 5.094 4.320 0.002 0.000 0.257 610 K C 0.529 177.091 176.600 -0.064 0.000 0.953 610 K CA 0.249 56.509 56.287 -0.046 0.000 0.844 610 K CB 1.975 34.457 32.500 -0.029 0.000 1.103 610 K HN 0.854 nan 8.250 nan 0.000 0.429 611 A N 3.509 126.276 122.820 -0.088 0.000 5.395 611 A HA -0.338 3.984 4.320 0.002 0.000 0.324 611 A C 0.677 178.211 177.584 -0.083 0.000 1.813 611 A CA 1.716 53.698 52.037 -0.091 0.000 0.714 611 A CB -1.410 17.538 19.000 -0.087 0.000 1.374 611 A HN 0.918 nan 8.150 nan 0.000 0.390 612 N N 1.525 120.176 118.700 -0.082 0.000 2.322 612 N HA 0.154 4.895 4.740 0.002 0.000 0.216 612 N C 0.152 175.604 175.510 -0.097 0.000 1.144 612 N CA 0.526 53.519 53.050 -0.095 0.000 0.830 612 N CB -0.234 38.202 38.487 -0.086 0.000 1.034 612 N HN 0.719 nan 8.380 nan 0.000 0.484 613 R N -0.437 120.019 120.500 -0.074 0.000 2.668 613 R HA 0.682 5.023 4.340 0.002 0.000 0.279 613 R C -0.862 175.412 176.300 -0.043 0.000 0.976 613 R CA -0.963 55.100 56.100 -0.061 0.000 0.978 613 R CB 2.053 32.328 30.300 -0.042 0.000 1.133 613 R HN -0.148 nan 8.270 nan 0.000 0.484 614 V N 3.524 123.413 119.914 -0.042 0.000 2.482 614 V HA 0.390 4.511 4.120 0.002 0.000 0.295 614 V C -0.771 175.349 176.094 0.042 0.000 1.026 614 V CA -0.861 61.431 62.300 -0.013 0.000 0.856 614 V CB 1.293 33.047 31.823 -0.115 0.000 1.001 614 V HN 0.610 nan 8.190 nan 0.000 0.424 615 L N 3.412 124.676 121.223 0.069 0.000 2.388 615 L HA 0.790 5.131 4.340 0.002 0.000 0.264 615 L C -0.587 176.340 176.870 0.095 0.000 0.998 615 L CA -0.762 54.146 54.840 0.113 0.000 0.817 615 L CB 1.984 44.092 42.059 0.081 0.000 1.338 615 L HN 0.376 nan 8.230 nan 0.000 0.414 616 I N 1.265 121.905 120.570 0.116 0.000 2.441 616 I HA 0.198 4.369 4.170 0.002 0.000 0.287 616 I C 0.268 176.411 176.117 0.042 0.000 1.049 616 I CA -0.298 61.015 61.300 0.022 0.000 1.381 616 I CB 1.410 39.356 38.000 -0.090 0.000 1.409 616 I HN 0.740 nan 8.210 nan 0.000 0.523 617 S N 8.065 123.779 115.700 0.023 0.000 2.555 617 S HA 0.098 4.569 4.470 0.002 0.000 0.293 617 S C -1.455 173.162 174.600 0.028 0.000 1.248 617 S CA -0.883 57.335 58.200 0.029 0.000 1.096 617 S CB -0.389 62.824 63.200 0.023 0.000 0.881 617 S HN 0.522 nan 8.310 nan 0.000 0.498 632 E N 0.263 120.455 120.200 -0.014 0.000 2.308 632 E HA 0.666 5.017 4.350 0.002 0.000 0.275 632 E C -1.897 174.714 176.600 0.018 0.000 0.890 632 E CA -0.528 55.897 56.400 0.041 0.000 0.754 632 E CB 2.466 32.225 29.700 0.098 0.000 1.207 632 E HN 0.419 nan 8.360 nan 0.000 0.426 633 I N 3.315 123.908 120.570 0.038 0.000 2.389 633 I HA 0.253 4.424 4.170 0.002 0.000 0.288 633 I C -0.322 175.754 176.117 -0.068 0.000 0.999 633 I CA -0.535 60.758 61.300 -0.011 0.000 1.129 633 I CB 1.806 39.804 38.000 -0.003 0.000 1.288 633 I HN 0.468 nan 8.210 nan 0.000 0.444 634 E N 7.907 128.010 120.200 -0.161 0.000 2.102 634 E HA 0.415 4.767 4.350 0.002 0.000 0.263 634 E C -0.943 175.504 176.600 -0.256 0.000 0.894 634 E CA -0.613 55.521 56.400 -0.442 0.000 0.746 634 E CB 1.001 30.387 29.700 -0.524 0.000 1.129 634 E HN 0.543 nan 8.360 nan 0.000 0.416 635 L N 3.130 124.210 121.223 -0.238 0.000 2.476 635 L HA 0.054 4.395 4.340 0.002 0.000 0.264 635 L C 1.496 178.435 176.870 0.115 0.000 1.224 635 L CA -0.324 54.502 54.840 -0.023 0.000 0.821 635 L CB 0.344 42.398 42.059 -0.008 0.000 1.101 635 L HN 0.691 nan 8.230 nan 0.000 0.488 636 D N -0.508 120.133 120.400 0.402 0.000 2.363 636 D HA 0.149 4.790 4.640 0.002 0.000 0.226 636 D C 0.186 176.534 176.300 0.081 0.000 1.020 636 D CA 0.478 54.582 54.000 0.174 0.000 0.892 636 D CB 0.400 41.275 40.800 0.125 0.000 0.900 636 D HN 0.511 nan 8.370 nan 0.000 0.531 637 A N -0.475 122.375 122.820 0.050 0.000 2.540 637 A HA 0.538 4.859 4.320 0.002 0.000 0.291 637 A C -1.350 176.061 177.584 -0.288 0.000 1.083 637 A CA -0.901 51.017 52.037 -0.200 0.000 0.650 637 A CB 0.406 19.166 19.000 -0.400 0.000 1.292 637 A HN 0.078 nan 8.150 nan 0.000 0.435 638 I N 1.403 121.793 120.570 -0.299 0.000 2.396 638 I HA 0.360 4.531 4.170 0.002 0.000 0.289 638 I C -1.014 174.891 176.117 -0.353 0.000 1.056 638 I CA 0.302 61.487 61.300 -0.192 0.000 1.365 638 I CB 0.208 38.161 38.000 -0.078 0.000 1.407 638 I HN 0.546 nan 8.210 nan 0.000 0.509 639 Y N 6.548 126.853 120.300 0.007 0.000 2.562 639 Y HA 0.424 4.975 4.550 0.002 0.000 0.343 639 Y C -2.272 173.630 175.900 0.004 0.000 1.025 639 Y CA -3.021 55.083 58.100 0.006 0.000 1.082 639 Y CB 1.032 39.490 38.460 -0.002 0.000 1.264 639 Y HN 0.393 nan 8.280 nan 0.000 0.478 640 P HA 0.097 nan 4.420 nan 0.000 0.269 640 P C 0.053 177.401 177.300 0.080 0.000 1.263 640 P CA 0.017 63.174 63.100 0.096 0.000 0.813 640 P CB 0.180 31.924 31.700 0.073 0.000 0.868 641 G N 2.807 111.644 108.800 0.060 0.000 2.483 641 G HA2 0.082 4.043 3.960 0.002 0.000 0.248 641 G HA3 0.082 4.043 3.960 0.002 0.000 0.248 641 G C 0.375 175.280 174.900 0.009 0.000 1.248 641 G CA -0.232 44.885 45.100 0.029 0.000 0.838 641 G HN 0.410 nan 8.290 nan 0.000 0.566 642 E N -0.142 120.052 120.200 -0.010 0.000 2.306 642 E HA 0.081 4.432 4.350 0.002 0.000 0.201 642 E C 0.580 177.164 176.600 -0.026 0.000 0.874 642 E CA 0.054 56.444 56.400 -0.016 0.000 0.972 642 E CB 0.460 30.147 29.700 -0.021 0.000 0.957 642 E HN 0.696 nan 8.360 nan 0.000 0.492 643 N N 0.015 118.691 118.700 -0.039 0.000 3.545 643 N HA 0.130 4.871 4.740 0.002 0.000 0.227 643 N C -1.637 173.825 175.510 -0.080 0.000 1.380 643 N CA -0.480 52.539 53.050 -0.053 0.000 0.892 643 N CB 0.735 39.193 38.487 -0.049 0.000 1.441 643 N HN -0.097 nan 8.380 nan 0.000 0.497 644 I N 0.578 121.085 120.570 -0.105 0.000 2.447 644 I HA 0.283 4.454 4.170 0.002 0.000 0.287 644 I C -0.639 175.370 176.117 -0.181 0.000 1.023 644 I CA -0.567 60.629 61.300 -0.173 0.000 1.083 644 I CB 1.983 39.842 38.000 -0.236 0.000 1.245 644 I HN 0.393 nan 8.210 nan 0.000 0.434 645 Q N 5.753 125.441 119.800 -0.185 0.000 2.290 645 Q HA 0.729 5.070 4.340 0.002 0.000 0.259 645 Q C -0.880 174.990 176.000 -0.216 0.000 0.941 645 Q CA -0.156 55.553 55.803 -0.156 0.000 0.912 645 Q CB 2.726 31.407 28.738 -0.094 0.000 1.244 645 Q HN 0.540 nan 8.270 nan 0.000 0.441 681 S N 1.430 117.094 115.700 -0.059 0.000 2.595 681 S HA 1.022 5.493 4.470 0.002 0.000 0.270 681 S C -1.417 173.149 174.600 -0.057 0.000 1.145 681 S CA -0.225 57.934 58.200 -0.069 0.000 0.825 681 S CB 2.256 65.421 63.200 -0.057 0.000 1.107 681 S HN 1.449 nan 8.310 nan 0.000 0.461 682 A N 0.343 123.127 122.820 -0.060 0.000 2.517 682 A HA 0.855 5.176 4.320 0.002 0.000 0.297 682 A C 0.067 177.627 177.584 -0.041 0.000 1.050 682 A CA -0.304 51.707 52.037 -0.044 0.000 0.694 682 A CB 1.018 19.993 19.000 -0.042 0.000 1.277 682 A HN 1.884 nan 8.150 nan 0.000 0.400 683 G N 0.094 108.876 108.800 -0.029 0.000 2.442 683 G HA2 0.487 4.448 3.960 0.002 0.000 0.249 683 G HA3 0.487 4.448 3.960 0.002 0.000 0.249 683 G C 0.346 175.234 174.900 -0.020 0.000 1.263 683 G CA -0.393 44.693 45.100 -0.024 0.000 0.846 683 G HN 0.732 nan 8.290 nan 0.000 0.555 684 L N 0.547 121.760 121.223 -0.017 0.000 2.616 684 L HA 0.139 4.480 4.340 0.002 0.000 0.229 684 L C 1.063 177.932 176.870 -0.001 0.000 1.110 684 L CA -0.041 54.794 54.840 -0.008 0.000 0.884 684 L CB 0.002 42.057 42.059 -0.008 0.000 1.115 684 L HN 0.582 nan 8.230 nan 0.000 0.481 685 Q N 0.957 120.755 119.800 -0.003 0.000 2.453 685 Q HA -0.236 4.105 4.340 0.002 0.000 0.294 685 Q C 0.056 176.060 176.000 0.007 0.000 1.295 685 Q CA 0.475 56.279 55.803 0.001 0.000 0.853 685 Q CB -1.074 27.665 28.738 0.001 0.000 1.193 685 Q HN 0.260 nan 8.270 nan 0.000 0.461 686 K N -4.858 115.548 120.400 0.010 0.000 3.446 686 K HA -0.217 4.104 4.320 0.002 0.000 0.312 686 K C 0.093 176.708 176.600 0.024 0.000 1.329 686 K CA 1.138 57.436 56.287 0.018 0.000 0.935 686 K CB -2.219 30.292 32.500 0.017 0.000 1.281 686 K HN 0.646 nan 8.250 nan 0.000 0.457 687 A N 1.926 124.759 122.820 0.021 0.000 2.511 687 A HA 0.368 4.690 4.320 0.002 0.000 0.242 687 A C -2.031 175.575 177.584 0.038 0.000 1.069 687 A CA -0.647 51.406 52.037 0.026 0.000 0.763 687 A CB -0.048 18.965 19.000 0.022 0.000 1.001 687 A HN -0.059 nan 8.150 nan 0.000 0.498 688 P HA 0.328 nan 4.420 nan 0.000 0.276 688 P C -0.694 176.644 177.300 0.064 0.000 1.230 688 P CA 0.004 63.134 63.100 0.050 0.000 0.776 688 P CB 1.115 32.837 31.700 0.036 0.000 0.888 689 V N 3.744 123.707 119.914 0.082 0.000 2.733 689 V HA 0.396 4.517 4.120 0.002 0.000 0.306 689 V C 0.407 176.563 176.094 0.103 0.000 1.084 689 V CA -0.435 61.923 62.300 0.097 0.000 0.905 689 V CB 1.986 33.858 31.823 0.082 0.000 1.010 689 V HN 0.546 nan 8.190 nan 0.000 0.424 690 K N 4.525 124.995 120.400 0.117 0.000 2.344 690 K HA 0.416 4.737 4.320 0.002 0.000 0.200 690 K C -0.290 176.240 176.600 -0.116 0.000 1.132 690 K CA 0.129 56.425 56.287 0.016 0.000 0.935 690 K CB 0.352 32.878 32.500 0.043 0.000 1.089 690 K HN 0.530 nan 8.250 nan 0.000 0.496 691 F N 1.375 121.349 119.950 0.040 0.000 2.443 691 F HA 0.401 4.929 4.527 0.002 0.000 0.335 691 F C -0.113 175.711 175.800 0.041 0.000 1.104 691 F CA -0.961 57.061 58.000 0.036 0.000 1.013 691 F CB 1.901 40.918 39.000 0.029 0.000 1.136 691 F HN -0.289 nan 8.300 nan 0.000 0.470 710 V N 5.124 125.005 119.914 -0.055 0.000 2.588 710 V HA 0.567 4.688 4.120 0.002 0.000 0.304 710 V C -0.795 175.240 176.094 -0.098 0.000 1.042 710 V CA -0.825 61.467 62.300 -0.013 0.000 0.877 710 V CB 1.922 33.733 31.823 -0.021 0.000 0.996 710 V HN 0.483 nan 8.190 nan 0.000 0.425 711 L N 4.228 125.428 121.223 -0.039 0.000 2.307 711 L HA 0.796 5.137 4.340 0.002 0.000 0.284 711 L C 0.061 176.889 176.870 -0.071 0.000 1.023 711 L CA 0.631 55.431 54.840 -0.066 0.000 0.810 711 L CB 1.979 44.018 42.059 -0.034 0.000 1.231 711 L HN 0.749 nan 8.230 nan 0.000 0.423 712 T N 6.622 121.132 114.554 -0.074 0.000 2.797 712 T HA 0.660 5.012 4.350 0.002 0.000 0.279 712 T C -0.077 174.580 174.700 -0.071 0.000 0.991 712 T CA -0.267 61.789 62.100 -0.073 0.000 0.979 712 T CB 0.850 69.681 68.868 -0.061 0.000 0.943 712 T HN 0.622 nan 8.240 nan 0.000 0.444 713 I N -0.582 119.932 120.570 -0.093 0.000 3.264 713 I HA 0.685 4.856 4.170 0.002 0.000 0.309 713 I C -0.255 175.827 176.117 -0.057 0.000 1.099 713 I CA -1.353 59.899 61.300 -0.079 0.000 0.989 713 I CB 1.921 39.816 38.000 -0.175 0.000 1.250 713 I HN 0.443 nan 8.210 nan 0.000 0.478 714 E N 2.682 122.880 120.200 -0.004 0.000 2.046 714 E HA 0.297 4.648 4.350 0.002 0.000 0.279 714 E C -1.037 175.583 176.600 0.034 0.000 0.989 714 E CA -0.492 55.918 56.400 0.016 0.000 0.798 714 E CB 1.041 30.768 29.700 0.045 0.000 1.086 714 E HN 0.519 nan 8.360 nan 0.000 0.399 715 K N 0.000 120.392 120.400 -0.013 0.000 2.780 715 K HA 0.000 4.321 4.320 0.002 0.000 0.191 715 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 715 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 715 K HN 0.000 nan 8.250 nan 0.000 0.543