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 2z2b_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLKIRRPDDW HLHLRDGDML KTVVPYTSEI YGRAIVMPNL APPVTTVEAA DATA SEQUENCE VAYRQRILDA VPAGHDFTPL MTCYLTDSLD PNELERGFNE GVFTAAXLYP DATA SEQUENCE ATSVDAIMPV LERMEKIGMP LLVHGEVTHA DIDIFDREAR FIESVMEPLR DATA SEQUENCE QRLTALKVVF EHITTKDAAD YVRDGNERLA ATITPQHLMF NRNHMLVGGV DATA SEQUENCE RPHLYCLPIL KRNIHQQALR ELVASGFNRV FLGTDSAPHA RHRKESSCGC DATA SEQUENCE AGCFNAPTAL GSYATVFEEM NALQHFEAFC SVNGPQFYGL PVNDTFIELV DATA SEQUENCE REEQQVAESI ALTDDTLVPF LAGETVRWSV K 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.196 176.094 0.170 0.000 1.182 6 V CA 0.000 62.412 62.300 0.186 0.000 1.235 6 V CB 0.000 31.889 31.823 0.110 0.000 1.184 7 L N 5.884 127.215 121.223 0.180 0.000 2.280 7 L HA 0.629 5.005 4.340 0.059 0.000 0.287 7 L C -0.174 176.760 176.870 0.106 0.000 1.023 7 L CA -0.468 54.432 54.840 0.100 0.000 0.819 7 L CB 1.555 43.599 42.059 -0.025 0.000 1.212 7 L HN 0.655 nan 8.230 nan 0.000 0.420 8 K N 6.048 126.505 120.400 0.096 0.000 2.265 8 K HA 0.722 5.077 4.320 0.059 0.000 0.267 8 K C -0.906 175.783 176.600 0.149 0.000 0.994 8 K CA -0.483 55.867 56.287 0.105 0.000 0.860 8 K CB 1.186 33.712 32.500 0.043 0.000 1.099 8 K HN 0.667 nan 8.250 nan 0.000 0.448 9 I N -0.528 120.154 120.570 0.186 0.000 2.785 9 I HA 0.512 4.717 4.170 0.059 0.000 0.302 9 I C -0.460 175.786 176.117 0.215 0.000 1.069 9 I CA -1.453 59.942 61.300 0.157 0.000 1.045 9 I CB 1.909 39.903 38.000 -0.010 0.000 1.236 9 I HN 0.510 nan 8.210 nan 0.000 0.429 10 R N 2.582 123.111 120.500 0.048 0.000 2.638 10 R HA 0.058 4.433 4.340 0.059 0.000 0.268 10 R C 0.204 176.330 176.300 -0.291 0.000 1.006 10 R CA -0.072 55.756 56.100 -0.453 0.000 1.088 10 R CB 0.313 30.396 30.300 -0.363 0.000 0.950 10 R HN 0.610 nan 8.270 nan 0.000 0.419 11 R N 4.367 124.659 120.500 -0.347 0.000 2.538 11 R HA 0.008 4.383 4.340 0.059 0.000 0.282 11 R C -1.977 174.219 176.300 -0.173 0.000 1.009 11 R CA -0.814 55.154 56.100 -0.219 0.000 1.063 11 R CB 0.409 30.591 30.300 -0.197 0.000 0.945 11 R HN 0.380 nan 8.270 nan 0.000 0.414 12 P HA 0.228 nan 4.420 nan 0.000 0.293 12 P C -1.213 176.136 177.300 0.082 0.000 1.304 12 P CA -0.285 62.787 63.100 -0.045 0.000 0.767 12 P CB 1.023 32.704 31.700 -0.032 0.000 1.247 13 D N -1.030 119.428 120.400 0.096 0.000 2.581 13 D HA 0.222 4.898 4.640 0.059 0.000 0.232 13 D C -1.197 174.837 176.300 -0.443 0.000 1.143 13 D CA 0.038 53.925 54.000 -0.189 0.000 0.881 13 D CB 1.887 42.307 40.800 -0.632 0.000 1.500 13 D HN 0.292 nan 8.370 nan 0.000 0.458 14 D N 0.690 120.639 120.400 -0.752 0.000 2.427 14 D HA 0.173 4.849 4.640 0.059 0.000 0.226 14 D C -0.143 175.776 176.300 -0.635 0.000 1.076 14 D CA -0.554 53.015 54.000 -0.718 0.000 0.849 14 D CB 0.343 40.628 40.800 -0.859 0.000 1.052 14 D HN 0.345 nan 8.370 nan 0.000 0.515 15 W N 2.152 123.426 121.300 -0.044 0.000 3.310 15 W HA 0.129 4.823 4.660 0.057 0.000 0.259 15 W C 0.608 177.204 176.519 0.128 0.000 1.324 15 W CA -0.263 57.103 57.345 0.034 0.000 1.636 15 W CB -0.219 29.378 29.460 0.229 0.000 1.104 15 W HN 0.509 nan 8.180 nan 0.000 0.722 16 H N -0.178 118.927 119.070 0.059 0.000 3.298 16 H HA 0.359 4.950 4.556 0.058 0.000 0.328 16 H C -1.780 173.545 175.328 -0.005 0.000 1.278 16 H CA -0.898 55.183 56.048 0.056 0.000 1.609 16 H CB 0.413 30.249 29.762 0.123 0.000 2.082 16 H HN -0.102 nan 8.280 nan 0.000 0.465 17 L N 4.525 125.805 121.223 0.096 0.000 2.434 17 L HA 0.459 4.835 4.340 0.059 0.000 0.260 17 L C -1.556 175.266 176.870 -0.081 0.000 0.983 17 L CA -0.458 54.421 54.840 0.066 0.000 0.820 17 L CB 1.883 43.947 42.059 0.010 0.000 1.361 17 L HN 0.688 nan 8.230 nan 0.000 0.410 18 H N 6.222 125.420 119.070 0.214 0.000 2.511 18 H HA 0.414 5.004 4.556 0.057 0.000 0.328 18 H C 0.073 175.507 175.328 0.177 0.000 1.044 18 H CA -0.352 55.818 56.048 0.202 0.000 1.212 18 H CB 2.202 32.072 29.762 0.179 0.000 1.428 18 H HN 0.635 nan 8.280 nan 0.000 0.483 19 L N 2.235 123.627 121.223 0.282 0.000 2.616 19 L HA 0.056 4.431 4.340 0.059 0.000 0.229 19 L C 0.745 177.758 176.870 0.238 0.000 1.110 19 L CA -0.041 54.945 54.840 0.243 0.000 0.884 19 L CB 0.140 42.326 42.059 0.211 0.000 1.115 19 L HN 0.517 nan 8.230 nan 0.000 0.481 20 R N 0.570 121.213 120.500 0.240 0.000 3.772 20 R HA -0.244 4.132 4.340 0.059 0.000 0.499 20 R C -0.266 176.135 176.300 0.168 0.000 0.241 20 R CA 1.397 57.579 56.100 0.137 0.000 1.562 20 R CB -1.329 29.001 30.300 0.049 0.000 0.987 20 R HN 0.248 nan 8.270 nan 0.000 0.571 21 D N -2.089 118.366 120.400 0.093 0.000 2.779 21 D HA 0.517 5.193 4.640 0.059 0.000 0.331 21 D C 0.597 176.936 176.300 0.064 0.000 1.331 21 D CA 1.253 55.310 54.000 0.095 0.000 0.866 21 D CB 0.817 41.602 40.800 -0.026 0.000 1.409 21 D HN 0.763 nan 8.370 nan 0.000 0.486 22 G N 0.693 109.529 108.800 0.061 0.000 2.614 22 G HA2 -0.341 3.654 3.960 0.059 0.000 0.303 22 G HA3 -0.341 3.654 3.960 0.059 0.000 0.303 22 G C 0.712 175.640 174.900 0.047 0.000 1.270 22 G CA 0.944 46.071 45.100 0.045 0.000 0.988 22 G HN 0.583 nan 8.290 nan 0.000 0.551 23 D N -0.341 120.078 120.400 0.033 0.000 2.144 23 D HA -0.020 4.655 4.640 0.059 0.000 0.200 23 D C 2.466 178.781 176.300 0.025 0.000 0.978 23 D CA 1.682 55.700 54.000 0.029 0.000 0.833 23 D CB -0.250 40.564 40.800 0.022 0.000 0.961 23 D HN 0.339 nan 8.370 nan 0.000 0.470 24 M N 0.734 120.342 119.600 0.014 0.000 2.080 24 M HA -0.144 4.372 4.480 0.059 0.000 0.260 24 M C 1.913 178.226 176.300 0.021 0.000 1.068 24 M CA 1.067 56.361 55.300 -0.009 0.000 1.109 24 M CB -0.518 32.063 32.600 -0.030 0.000 1.342 24 M HN 0.068 nan 8.290 nan 0.000 0.405 25 L N 0.379 121.639 121.223 0.061 0.000 2.013 25 L HA -0.256 4.120 4.340 0.059 0.000 0.212 25 L C 2.014 178.935 176.870 0.085 0.000 1.073 25 L CA 2.131 57.032 54.840 0.102 0.000 0.753 25 L CB -0.951 41.200 42.059 0.153 0.000 0.890 25 L HN 0.375 nan 8.230 nan 0.000 0.432 26 K N -1.288 119.153 120.400 0.068 0.000 2.097 26 K HA -0.133 4.222 4.320 0.059 0.000 0.206 26 K C 1.890 178.532 176.600 0.070 0.000 1.049 26 K CA 1.894 58.216 56.287 0.058 0.000 0.933 26 K CB -0.389 32.138 32.500 0.044 0.000 0.717 26 K HN 0.461 nan 8.250 nan 0.000 0.442 27 T N 0.833 115.430 114.554 0.072 0.000 2.701 27 T HA -0.103 4.283 4.350 0.059 0.000 0.263 27 T C 2.037 176.868 174.700 0.218 0.000 1.040 27 T CA 1.626 63.792 62.100 0.111 0.000 1.147 27 T CB -0.158 68.738 68.868 0.047 0.000 0.865 27 T HN 0.204 nan 8.240 nan 0.000 0.426 28 V N -0.234 119.774 119.914 0.156 0.000 2.788 28 V HA 0.056 4.212 4.120 0.059 0.000 0.251 28 V C 2.354 178.652 176.094 0.340 0.000 1.068 28 V CA 0.609 63.077 62.300 0.279 0.000 1.090 28 V CB -1.084 30.813 31.823 0.123 0.000 0.710 28 V HN 0.245 nan 8.190 nan 0.000 0.467 29 V N 1.225 121.245 119.914 0.177 0.000 2.252 29 V HA -0.145 4.010 4.120 0.059 0.000 0.249 29 V C 0.558 176.675 176.094 0.039 0.000 1.056 29 V CA 3.184 65.522 62.300 0.064 0.000 1.022 29 V CB -1.643 30.190 31.823 0.016 0.000 0.641 29 V HN 0.504 nan 8.190 nan 0.000 0.445 30 P HA -0.189 nan 4.420 nan 0.000 0.217 30 P C 1.185 178.464 177.300 -0.036 0.000 1.148 30 P CA 1.609 64.713 63.100 0.006 0.000 0.834 30 P CB -0.152 31.492 31.700 -0.093 0.000 0.783 31 Y N -1.358 118.997 120.300 0.090 0.000 2.352 31 Y HA -0.117 4.468 4.550 0.059 0.000 0.292 31 Y C 2.421 178.348 175.900 0.046 0.000 1.136 31 Y CA 1.415 59.566 58.100 0.086 0.000 1.227 31 Y CB -1.302 37.248 38.460 0.149 0.000 0.991 31 Y HN -0.035 nan 8.280 nan 0.000 0.545 32 T N -1.158 113.473 114.554 0.129 0.000 2.814 32 T HA -0.129 4.256 4.350 0.059 0.000 0.254 32 T C 2.158 176.767 174.700 -0.151 0.000 1.037 32 T CA 1.467 63.586 62.100 0.032 0.000 1.143 32 T CB -0.449 68.320 68.868 -0.165 0.000 0.866 32 T HN 0.460 nan 8.240 nan 0.000 0.431 33 S N 2.484 117.946 115.700 -0.397 0.000 2.423 33 S HA -0.161 4.345 4.470 0.059 0.000 0.231 33 S C 1.958 176.373 174.600 -0.308 0.000 1.014 33 S CA 1.323 59.282 58.200 -0.401 0.000 0.965 33 S CB -0.568 62.513 63.200 -0.198 0.000 0.785 33 S HN 0.809 nan 8.310 nan 0.000 0.495 34 E N 0.796 120.746 120.200 -0.417 0.000 2.268 34 E HA -0.094 4.292 4.350 0.059 0.000 0.195 34 E C 1.561 177.935 176.600 -0.377 0.000 0.995 34 E CA 1.021 57.007 56.400 -0.690 0.000 0.836 34 E CB -0.200 29.261 29.700 -0.398 0.000 0.763 34 E HN 0.561 nan 8.360 nan 0.000 0.491 35 I N -0.703 119.710 120.570 -0.261 0.000 3.673 35 I HA 0.114 4.320 4.170 0.059 0.000 0.281 35 I C 0.372 176.234 176.117 -0.425 0.000 1.182 35 I CA 0.055 61.134 61.300 -0.368 0.000 1.391 35 I CB -0.668 37.004 38.000 -0.546 0.000 1.383 35 I HN -0.027 nan 8.210 nan 0.000 0.456 36 Y N 0.949 121.220 120.300 -0.049 0.000 2.352 36 Y HA 0.530 5.117 4.550 0.061 0.000 0.326 36 Y C 1.624 177.576 175.900 0.087 0.000 1.166 36 Y CA -0.135 57.959 58.100 -0.009 0.000 1.182 36 Y CB 1.150 39.605 38.460 -0.009 0.000 1.216 36 Y HN -0.022 nan 8.280 nan 0.000 0.474 37 G N 1.884 110.757 108.800 0.122 0.000 2.453 37 G HA2 0.069 4.064 3.960 0.059 0.000 0.215 37 G HA3 0.069 4.064 3.960 0.059 0.000 0.215 37 G C 0.323 175.172 174.900 -0.084 0.000 1.147 37 G CA 0.122 45.240 45.100 0.031 0.000 0.802 37 G HN 0.506 nan 8.290 nan 0.000 0.535 38 R N -1.397 119.013 120.500 -0.149 0.000 2.774 38 R HA 0.686 5.061 4.340 0.059 0.000 0.272 38 R C -1.474 174.623 176.300 -0.340 0.000 1.000 38 R CA -0.499 55.349 56.100 -0.419 0.000 0.906 38 R CB 2.231 32.252 30.300 -0.466 0.000 1.227 38 R HN 0.184 nan 8.270 nan 0.000 0.468 39 A N 1.937 124.545 122.820 -0.352 0.000 2.486 39 A HA 0.513 4.868 4.320 0.059 0.000 0.300 39 A C -0.991 176.417 177.584 -0.293 0.000 1.048 39 A CA -0.722 51.127 52.037 -0.314 0.000 0.696 39 A CB 1.208 20.201 19.000 -0.012 0.000 1.278 39 A HN 0.508 nan 8.150 nan 0.000 0.405 40 I N 2.681 123.074 120.570 -0.295 0.000 2.421 40 I HA 0.113 4.318 4.170 0.059 0.000 0.291 40 I C -0.167 175.908 176.117 -0.068 0.000 1.089 40 I CA 0.256 61.488 61.300 -0.114 0.000 1.354 40 I CB 0.514 38.517 38.000 0.004 0.000 1.413 40 I HN 0.276 nan 8.210 nan 0.000 0.513 41 V N 7.815 127.715 119.914 -0.024 0.000 2.348 41 V HA 0.231 4.386 4.120 0.059 0.000 0.270 41 V C 0.760 176.894 176.094 0.067 0.000 1.037 41 V CA -0.683 61.629 62.300 0.020 0.000 0.872 41 V CB 1.102 32.930 31.823 0.009 0.000 1.002 41 V HN 0.575 nan 8.190 nan 0.000 0.464 42 M N 7.793 127.382 119.600 -0.019 0.000 2.245 42 M HA 0.244 4.759 4.480 0.059 0.000 0.330 42 M C -1.443 175.008 176.300 0.252 0.000 1.098 42 M CA -2.025 53.288 55.300 0.022 0.000 1.172 42 M CB 0.439 32.890 32.600 -0.249 0.000 1.467 42 M HN 0.316 nan 8.290 nan 0.000 0.454 43 P HA 0.076 nan 4.420 nan 0.000 0.274 43 P C -0.229 177.265 177.300 0.324 0.000 1.352 43 P CA 0.153 63.465 63.100 0.352 0.000 0.947 43 P CB -0.266 31.654 31.700 0.367 0.000 1.437 44 N N 1.391 120.306 118.700 0.357 0.000 3.111 44 N HA 0.037 4.813 4.740 0.059 0.000 0.302 44 N C 0.111 175.636 175.510 0.026 0.000 1.317 44 N CA -0.005 53.151 53.050 0.178 0.000 1.151 44 N CB -0.831 37.687 38.487 0.052 0.000 1.456 44 N HN 0.167 nan 8.380 nan 0.000 0.547 45 L N -0.320 120.877 121.223 -0.044 0.000 2.482 45 L HA 0.483 4.858 4.340 0.059 0.000 0.242 45 L C 0.621 177.409 176.870 -0.138 0.000 1.210 45 L CA -0.981 53.788 54.840 -0.118 0.000 0.819 45 L CB 0.298 42.217 42.059 -0.233 0.000 1.203 45 L HN 0.259 nan 8.230 nan 0.000 0.495 46 A N 1.377 124.125 122.820 -0.119 0.000 2.431 46 A HA 0.609 4.965 4.320 0.059 0.000 0.318 46 A C -2.030 175.496 177.584 -0.096 0.000 1.330 46 A CA -1.030 50.942 52.037 -0.107 0.000 0.804 46 A CB -0.302 18.654 19.000 -0.074 0.000 1.135 46 A HN 0.548 nan 8.150 nan 0.000 0.483 47 P HA 0.536 nan 4.420 nan 0.000 0.276 47 P C -2.939 174.257 177.300 -0.172 0.000 1.252 47 P CA -1.359 61.659 63.100 -0.137 0.000 0.802 47 P CB 0.358 31.995 31.700 -0.105 0.000 1.035 48 P HA 0.032 nan 4.420 nan 0.000 0.272 48 P C -0.381 176.852 177.300 -0.113 0.000 1.230 48 P CA -0.151 62.782 63.100 -0.280 0.000 0.788 48 P CB 0.331 31.578 31.700 -0.754 0.000 0.949 49 V N 2.134 122.055 119.914 0.011 0.000 2.370 49 V HA 0.116 4.271 4.120 0.059 0.000 0.257 49 V C 1.457 177.661 176.094 0.183 0.000 1.064 49 V CA 0.680 63.054 62.300 0.125 0.000 0.975 49 V CB -0.453 31.509 31.823 0.232 0.000 1.067 49 V HN 0.802 nan 8.190 nan 0.000 0.485 50 T N -0.567 114.077 114.554 0.149 0.000 3.043 50 T HA 0.193 4.579 4.350 0.059 0.000 0.272 50 T C 0.505 175.319 174.700 0.190 0.000 0.990 50 T CA 0.331 62.518 62.100 0.145 0.000 0.897 50 T CB 0.331 69.255 68.868 0.095 0.000 1.111 50 T HN 0.672 nan 8.240 nan 0.000 0.529 51 T N -1.468 113.245 114.554 0.265 0.000 2.906 51 T HA 0.602 4.987 4.350 0.059 0.000 0.295 51 T C 1.140 176.041 174.700 0.335 0.000 1.061 51 T CA -0.522 61.742 62.100 0.273 0.000 1.000 51 T CB 1.799 70.755 68.868 0.147 0.000 1.103 51 T HN -0.187 nan 8.240 nan 0.000 0.486 52 V N 1.333 121.382 119.914 0.225 0.000 2.287 52 V HA -0.182 3.974 4.120 0.059 0.000 0.248 52 V C 2.799 178.871 176.094 -0.038 0.000 1.053 52 V CA 2.533 64.800 62.300 -0.055 0.000 1.027 52 V CB -0.982 30.799 31.823 -0.070 0.000 0.646 52 V HN 1.096 nan 8.190 nan 0.000 0.447 53 E N 0.726 120.942 120.200 0.027 0.000 2.077 53 E HA -0.236 4.150 4.350 0.059 0.000 0.193 53 E C 2.145 178.772 176.600 0.045 0.000 0.989 53 E CA 1.557 57.970 56.400 0.023 0.000 0.800 53 E CB -0.304 29.415 29.700 0.032 0.000 0.746 53 E HN 0.550 nan 8.360 nan 0.000 0.452 54 A N 1.100 123.969 122.820 0.081 0.000 1.930 54 A HA 0.006 4.361 4.320 0.059 0.000 0.217 54 A C 2.411 180.086 177.584 0.152 0.000 1.175 54 A CA 1.631 53.730 52.037 0.103 0.000 0.627 54 A CB -0.719 18.343 19.000 0.104 0.000 0.815 54 A HN 0.445 nan 8.150 nan 0.000 0.443 55 A N -0.512 122.402 122.820 0.157 0.000 1.898 55 A HA 0.055 4.410 4.320 0.059 0.000 0.216 55 A C 2.200 179.817 177.584 0.055 0.000 1.181 55 A CA 1.570 53.703 52.037 0.161 0.000 0.620 55 A CB -0.917 18.114 19.000 0.051 0.000 0.819 55 A HN 0.346 nan 8.150 nan 0.000 0.442 56 V N 0.073 119.972 119.914 -0.024 0.000 2.252 56 V HA -0.330 3.826 4.120 0.059 0.000 0.249 56 V C 3.077 179.185 176.094 0.024 0.000 1.056 56 V CA 2.229 64.512 62.300 -0.029 0.000 1.022 56 V CB -1.311 30.486 31.823 -0.043 0.000 0.641 56 V HN 0.627 nan 8.190 nan 0.000 0.445 57 A N -1.072 121.785 122.820 0.061 0.000 1.877 57 A HA -0.269 4.087 4.320 0.059 0.000 0.216 57 A C 2.217 179.892 177.584 0.153 0.000 1.186 57 A CA 2.121 54.209 52.037 0.085 0.000 0.620 57 A CB -0.825 18.223 19.000 0.081 0.000 0.822 57 A HN 0.606 nan 8.150 nan 0.000 0.443 58 Y N 0.729 121.048 120.300 0.032 0.000 2.145 58 Y HA -0.215 4.372 4.550 0.062 0.000 0.286 58 Y C 2.476 178.403 175.900 0.047 0.000 1.145 58 Y CA 1.916 60.045 58.100 0.048 0.000 1.148 58 Y CB -0.708 37.794 38.460 0.069 0.000 0.981 58 Y HN 0.390 nan 8.280 nan 0.000 0.507 59 R N -0.181 120.297 120.500 -0.036 0.000 2.105 59 R HA -0.247 4.128 4.340 0.059 0.000 0.239 59 R C 2.295 178.557 176.300 -0.063 0.000 1.135 59 R CA 1.915 57.938 56.100 -0.129 0.000 0.967 59 R CB -0.294 29.952 30.300 -0.091 0.000 0.861 59 R HN 0.319 nan 8.270 nan 0.000 0.442 60 Q N 0.535 120.330 119.800 -0.009 0.000 2.123 60 Q HA -0.059 4.316 4.340 0.059 0.000 0.199 60 Q C 1.901 177.917 176.000 0.026 0.000 0.966 60 Q CA 1.600 57.406 55.803 0.006 0.000 0.845 60 Q CB 0.018 28.764 28.738 0.013 0.000 0.907 60 Q HN 0.305 nan 8.270 nan 0.000 0.439 61 R N -0.421 120.115 120.500 0.061 0.000 2.120 61 R HA -0.069 4.306 4.340 0.059 0.000 0.234 61 R C 2.212 178.549 176.300 0.061 0.000 1.123 61 R CA 1.431 57.584 56.100 0.088 0.000 0.975 61 R CB -0.323 30.081 30.300 0.174 0.000 0.866 61 R HN 0.359 nan 8.270 nan 0.000 0.446 62 I N 0.609 121.179 120.570 -0.001 0.000 2.202 62 I HA -0.274 3.932 4.170 0.059 0.000 0.242 62 I C 2.178 178.321 176.117 0.042 0.000 1.091 62 I CA 1.207 62.501 61.300 -0.011 0.000 1.368 62 I CB -0.192 37.739 38.000 -0.116 0.000 1.058 62 I HN 0.122 nan 8.210 nan 0.000 0.410 63 L N 0.286 121.526 121.223 0.029 0.000 2.056 63 L HA -0.225 4.150 4.340 0.059 0.000 0.207 63 L C 2.123 179.014 176.870 0.034 0.000 1.078 63 L CA 1.177 56.043 54.840 0.044 0.000 0.749 63 L CB -0.713 41.354 42.059 0.014 0.000 0.901 63 L HN 0.242 nan 8.230 nan 0.000 0.433 64 D N 0.421 120.836 120.400 0.026 0.000 2.190 64 D HA -0.202 4.474 4.640 0.059 0.000 0.200 64 D C 1.912 178.223 176.300 0.018 0.000 0.992 64 D CA 1.609 55.621 54.000 0.020 0.000 0.854 64 D CB 0.010 40.826 40.800 0.026 0.000 0.936 64 D HN 0.381 nan 8.370 nan 0.000 0.462 65 A N 0.109 122.946 122.820 0.027 0.000 2.275 65 A HA 0.196 4.552 4.320 0.059 0.000 0.212 65 A C 0.740 178.326 177.584 0.003 0.000 1.201 65 A CA -0.168 51.881 52.037 0.021 0.000 0.843 65 A CB 0.467 19.491 19.000 0.040 0.000 0.873 65 A HN 0.011 nan 8.150 nan 0.000 0.492 66 V N 2.490 122.411 119.914 0.012 0.000 2.406 66 V HA 0.217 4.372 4.120 0.059 0.000 0.272 66 V C -2.125 173.913 176.094 -0.093 0.000 1.043 66 V CA -1.562 60.741 62.300 0.005 0.000 0.915 66 V CB 0.809 32.699 31.823 0.113 0.000 0.988 66 V HN 0.263 nan 8.190 nan 0.000 0.466 67 P HA 0.124 nan 4.420 nan 0.000 0.270 67 P C -0.324 176.781 177.300 -0.325 0.000 1.221 67 P CA -0.080 62.781 63.100 -0.398 0.000 0.788 67 P CB 0.441 31.662 31.700 -0.799 0.000 0.904 68 A N 1.472 124.167 122.820 -0.209 0.000 2.409 68 A HA 0.483 4.838 4.320 0.059 0.000 0.267 68 A C 1.322 178.867 177.584 -0.064 0.000 1.127 68 A CA 0.510 52.487 52.037 -0.099 0.000 0.795 68 A CB -1.126 17.838 19.000 -0.061 0.000 1.061 68 A HN 0.865 nan 8.150 nan 0.000 0.502 69 G N 1.676 110.485 108.800 0.014 0.000 2.157 69 G HA2 -0.188 3.808 3.960 0.059 0.000 0.239 69 G HA3 -0.188 3.808 3.960 0.059 0.000 0.239 69 G C 0.036 175.067 174.900 0.219 0.000 0.982 69 G CA 0.406 45.559 45.100 0.088 0.000 0.650 69 G HN 1.038 nan 8.290 nan 0.000 0.527 70 H N 0.643 119.722 119.070 0.015 0.000 2.552 70 H HA 0.375 4.966 4.556 0.059 0.000 0.311 70 H C -0.987 174.380 175.328 0.066 0.000 1.071 70 H CA -0.669 55.399 56.048 0.032 0.000 1.307 70 H CB 1.543 31.320 29.762 0.025 0.000 1.416 70 H HN 0.083 nan 8.280 nan 0.000 0.464 71 D N 4.889 125.383 120.400 0.157 0.000 2.499 71 D HA 0.068 4.744 4.640 0.059 0.000 0.225 71 D C -1.242 175.141 176.300 0.138 0.000 1.124 71 D CA -0.280 53.781 54.000 0.102 0.000 0.938 71 D CB -0.380 40.442 40.800 0.036 0.000 1.014 71 D HN 0.268 nan 8.370 nan 0.000 0.517 72 F N 1.645 121.597 119.950 0.003 0.000 2.547 72 F HA 0.447 5.008 4.527 0.058 0.000 0.316 72 F C -0.975 174.802 175.800 -0.038 0.000 1.121 72 F CA -0.557 57.433 58.000 -0.016 0.000 0.911 72 F CB 2.035 41.047 39.000 0.020 0.000 1.179 72 F HN -0.132 nan 8.300 nan 0.000 0.443 73 T N 7.573 121.520 114.554 -1.012 0.000 2.833 73 T HA 0.381 4.767 4.350 0.059 0.000 0.297 73 T C -2.874 171.171 174.700 -1.092 0.000 1.015 73 T CA -1.379 60.239 62.100 -0.804 0.000 0.963 73 T CB 1.363 69.976 68.868 -0.425 0.000 0.955 73 T HN 0.298 nan 8.240 nan 0.000 0.449 74 P HA 0.283 nan 4.420 nan 0.000 0.276 74 P C -0.772 176.353 177.300 -0.292 0.000 1.235 74 P CA -0.459 62.369 63.100 -0.453 0.000 0.772 74 P CB 0.638 32.230 31.700 -0.179 0.000 0.871 75 L N 4.297 125.378 121.223 -0.237 0.000 2.255 75 L HA 0.343 4.718 4.340 0.059 0.000 0.289 75 L C 0.820 177.680 176.870 -0.016 0.000 1.046 75 L CA -0.632 54.134 54.840 -0.123 0.000 0.816 75 L CB 0.439 42.415 42.059 -0.139 0.000 1.197 75 L HN 0.190 nan 8.230 nan 0.000 0.427 76 M N 2.372 122.000 119.600 0.047 0.000 2.247 76 M HA 0.408 4.924 4.480 0.059 0.000 0.326 76 M C 0.401 176.884 176.300 0.304 0.000 1.134 76 M CA -0.235 55.158 55.300 0.155 0.000 1.136 76 M CB 1.122 33.810 32.600 0.147 0.000 1.454 76 M HN 0.587 nan 8.290 nan 0.000 0.467 77 T N -1.850 112.904 114.554 0.333 0.000 2.916 77 T HA 0.558 4.943 4.350 0.059 0.000 0.292 77 T C -0.747 174.060 174.700 0.179 0.000 1.055 77 T CA -0.892 61.360 62.100 0.254 0.000 1.009 77 T CB 1.938 70.883 68.868 0.129 0.000 1.118 77 T HN 0.783 nan 8.240 nan 0.000 0.497 78 C N 2.723 121.872 119.300 -0.253 0.000 2.329 78 C HA 0.598 5.094 4.460 0.059 0.000 0.329 78 C C -0.280 174.654 174.990 -0.094 0.000 1.275 78 C CA -0.916 57.825 59.018 -0.463 0.000 1.726 78 C CB -0.802 26.233 27.740 -1.175 0.000 2.291 78 C HN 0.941 nan 8.230 nan 0.000 0.514 79 Y N 6.685 126.958 120.300 -0.046 0.000 2.531 79 Y HA 0.443 5.007 4.550 0.023 0.000 0.347 79 Y C 0.156 176.058 175.900 0.004 0.000 1.024 79 Y CA -0.139 57.992 58.100 0.053 0.000 1.306 79 Y CB 0.306 38.831 38.460 0.107 0.000 1.149 79 Y HN 0.627 nan 8.280 nan 0.000 0.527 80 L N 7.076 128.252 121.223 -0.077 0.000 2.462 80 L HA 0.215 4.591 4.340 0.059 0.000 0.272 80 L C 0.431 177.359 176.870 0.098 0.000 1.166 80 L CA 0.103 54.926 54.840 -0.029 0.000 0.880 80 L CB 0.257 42.253 42.059 -0.105 0.000 1.142 80 L HN 0.715 nan 8.230 nan 0.000 0.473 81 T N -2.682 111.956 114.554 0.140 0.000 2.883 81 T HA 0.283 4.668 4.350 0.059 0.000 0.296 81 T C 0.352 175.103 174.700 0.085 0.000 1.117 81 T CA -0.918 61.281 62.100 0.165 0.000 1.006 81 T CB 1.861 70.834 68.868 0.176 0.000 1.191 81 T HN 0.446 nan 8.240 nan 0.000 0.508 82 D N 1.058 121.503 120.400 0.075 0.000 2.218 82 D HA -0.070 4.605 4.640 0.059 0.000 0.204 82 D C 2.030 178.354 176.300 0.041 0.000 0.976 82 D CA 1.573 55.602 54.000 0.048 0.000 0.853 82 D CB -0.282 40.544 40.800 0.043 0.000 0.939 82 D HN 0.682 nan 8.370 nan 0.000 0.481 83 S N -0.142 115.586 115.700 0.048 0.000 2.575 83 S HA 0.043 4.549 4.470 0.059 0.000 0.215 83 S C 0.739 175.364 174.600 0.042 0.000 0.966 83 S CA -0.580 57.644 58.200 0.040 0.000 0.911 83 S CB -0.241 62.982 63.200 0.038 0.000 0.780 83 S HN 0.101 nan 8.310 nan 0.000 0.514 84 L N 3.494 124.744 121.223 0.046 0.000 2.410 84 L HA 0.379 4.754 4.340 0.059 0.000 0.273 84 L C -0.222 176.669 176.870 0.036 0.000 1.144 84 L CA 0.049 54.916 54.840 0.045 0.000 0.863 84 L CB 0.274 42.356 42.059 0.039 0.000 1.140 84 L HN 0.084 nan 8.230 nan 0.000 0.463 85 D N 6.969 127.396 120.400 0.044 0.000 2.348 85 D HA 0.161 4.836 4.640 0.059 0.000 0.253 85 D C -1.827 174.497 176.300 0.040 0.000 1.161 85 D CA -1.897 52.127 54.000 0.039 0.000 0.876 85 D CB 1.790 42.617 40.800 0.046 0.000 1.160 85 D HN 0.403 nan 8.370 nan 0.000 0.459 86 P HA -0.136 nan 4.420 nan 0.000 0.217 86 P C 0.901 178.227 177.300 0.043 0.000 1.148 86 P CA 0.892 64.005 63.100 0.022 0.000 0.828 86 P CB 0.315 32.020 31.700 0.010 0.000 0.783 87 N N -0.466 118.262 118.700 0.047 0.000 2.166 87 N HA -0.166 4.609 4.740 0.059 0.000 0.186 87 N C 1.748 177.310 175.510 0.087 0.000 1.019 87 N CA 1.103 54.189 53.050 0.060 0.000 0.856 87 N CB -0.611 37.905 38.487 0.048 0.000 0.993 87 N HN 0.231 nan 8.380 nan 0.000 0.426 88 E N 0.943 121.201 120.200 0.096 0.000 2.051 88 E HA -0.105 4.280 4.350 0.059 0.000 0.192 88 E C 1.873 178.602 176.600 0.216 0.000 0.991 88 E CA 0.586 57.069 56.400 0.139 0.000 0.799 88 E CB -0.451 29.330 29.700 0.135 0.000 0.748 88 E HN 0.137 nan 8.360 nan 0.000 0.449 89 L N 1.412 122.741 121.223 0.176 0.000 1.990 89 L HA -0.192 4.183 4.340 0.059 0.000 0.213 89 L C 2.314 179.339 176.870 0.259 0.000 1.072 89 L CA 2.517 57.473 54.840 0.193 0.000 0.755 89 L CB -0.864 41.217 42.059 0.037 0.000 0.889 89 L HN 0.361 nan 8.230 nan 0.000 0.432 90 E N -0.733 119.568 120.200 0.169 0.000 2.110 90 E HA -0.303 4.083 4.350 0.059 0.000 0.193 90 E C 2.419 179.158 176.600 0.231 0.000 0.988 90 E CA 1.180 57.693 56.400 0.190 0.000 0.804 90 E CB -0.154 29.613 29.700 0.112 0.000 0.745 90 E HN 0.501 nan 8.360 nan 0.000 0.458 91 R N -0.115 120.489 120.500 0.174 0.000 2.073 91 R HA -0.114 4.262 4.340 0.059 0.000 0.234 91 R C 2.384 178.761 176.300 0.127 0.000 1.134 91 R CA 1.809 57.986 56.100 0.128 0.000 0.952 91 R CB -0.687 29.668 30.300 0.092 0.000 0.850 91 R HN 0.231 nan 8.270 nan 0.000 0.433 92 G N -0.016 108.900 108.800 0.193 0.000 2.422 92 G HA2 -0.305 3.690 3.960 0.059 0.000 0.218 92 G HA3 -0.305 3.690 3.960 0.059 0.000 0.218 92 G C 1.228 176.235 174.900 0.178 0.000 1.146 92 G CA 0.674 45.825 45.100 0.086 0.000 0.769 92 G HN 0.414 nan 8.290 nan 0.000 0.547 93 F N 2.114 122.172 119.950 0.181 0.000 2.098 93 F HA 0.002 4.565 4.527 0.060 0.000 0.294 93 F C 2.371 178.209 175.800 0.063 0.000 1.107 93 F CA 1.499 59.583 58.000 0.140 0.000 1.234 93 F CB -0.255 38.821 39.000 0.127 0.000 1.002 93 F HN 0.037 nan 8.300 nan 0.000 0.472 94 N N 0.753 119.485 118.700 0.054 0.000 2.223 94 N HA -0.163 4.613 4.740 0.059 0.000 0.185 94 N C 1.411 176.853 175.510 -0.114 0.000 1.016 94 N CA 1.518 54.523 53.050 -0.076 0.000 0.863 94 N CB -0.429 38.085 38.487 0.044 0.000 0.983 94 N HN 0.548 nan 8.380 nan 0.000 0.429 95 E N -0.702 119.452 120.200 -0.076 0.000 2.489 95 E HA 0.152 4.538 4.350 0.059 0.000 0.193 95 E C 0.718 177.246 176.600 -0.120 0.000 1.057 95 E CA 0.179 56.526 56.400 -0.088 0.000 0.866 95 E CB 0.188 29.846 29.700 -0.069 0.000 0.916 95 E HN 0.367 nan 8.360 nan 0.000 0.500 96 G N 0.802 109.508 108.800 -0.156 0.000 2.159 96 G HA2 -0.298 3.698 3.960 0.059 0.000 0.256 96 G HA3 -0.298 3.698 3.960 0.059 0.000 0.256 96 G C 0.991 175.817 174.900 -0.123 0.000 0.977 96 G CA 0.424 45.431 45.100 -0.155 0.000 0.652 96 G HN 0.225 nan 8.290 nan 0.000 0.531 97 V N -0.413 119.410 119.914 -0.153 0.000 2.273 97 V HA 0.246 4.401 4.120 0.059 0.000 0.242 97 V C 1.439 177.419 176.094 -0.190 0.000 1.035 97 V CA 1.493 63.640 62.300 -0.255 0.000 1.013 97 V CB -0.358 31.196 31.823 -0.449 0.000 0.652 97 V HN 0.321 nan 8.190 nan 0.000 0.452 98 F N 0.329 120.335 119.950 0.094 0.000 2.411 98 F HA 0.257 4.823 4.527 0.065 0.000 0.355 98 F C 1.455 177.382 175.800 0.211 0.000 1.117 98 F CA -0.408 57.682 58.000 0.151 0.000 1.139 98 F CB 1.422 40.534 39.000 0.186 0.000 1.120 98 F HN -0.123 nan 8.300 nan 0.000 0.493 99 T N 2.218 117.001 114.554 0.380 0.000 2.978 99 T HA 0.242 4.628 4.350 0.059 0.000 0.262 99 T C 0.502 175.471 174.700 0.450 0.000 1.063 99 T CA 0.837 63.158 62.100 0.368 0.000 1.140 99 T CB 0.127 69.149 68.868 0.256 0.000 0.886 99 T HN 0.642 nan 8.240 nan 0.000 0.470 100 A N -0.232 122.799 122.820 0.352 0.000 2.599 100 A HA 0.855 5.211 4.320 0.059 0.000 0.290 100 A C -1.300 176.330 177.584 0.076 0.000 1.101 100 A CA -0.460 51.710 52.037 0.223 0.000 0.674 100 A CB 0.756 19.935 19.000 0.299 0.000 1.277 100 A HN 0.342 nan 8.150 nan 0.000 0.419 104 Y N 5.302 125.455 120.300 -0.246 0.000 2.453 104 Y HA 0.535 5.115 4.550 0.051 0.000 0.326 104 Y C -1.532 174.309 175.900 -0.098 0.000 1.186 104 Y CA -1.492 56.494 58.100 -0.189 0.000 1.200 104 Y CB 1.101 39.410 38.460 -0.252 0.000 1.247 104 Y HN 0.482 nan 8.280 nan 0.000 0.482 105 P HA -0.187 nan 4.420 nan 0.000 0.221 105 P C 0.972 178.342 177.300 0.116 0.000 1.145 105 P CA 1.786 64.954 63.100 0.114 0.000 0.795 105 P CB 0.081 31.837 31.700 0.094 0.000 0.775 106 A N -1.320 121.571 122.820 0.119 0.000 2.070 106 A HA -0.069 4.286 4.320 0.059 0.000 0.220 106 A C 1.152 178.810 177.584 0.124 0.000 1.159 106 A CA 1.382 53.493 52.037 0.123 0.000 0.656 106 A CB -1.187 17.905 19.000 0.153 0.000 0.800 106 A HN 0.174 nan 8.150 nan 0.000 0.453 107 T N 0.128 114.747 114.554 0.108 0.000 2.794 107 T HA 0.432 4.818 4.350 0.059 0.000 0.280 107 T C -0.154 174.587 174.700 0.068 0.000 0.987 107 T CA -0.151 61.999 62.100 0.083 0.000 0.993 107 T CB 1.426 70.325 68.868 0.051 0.000 0.939 107 T HN 0.212 nan 8.240 nan 0.000 0.449 108 S N 2.686 118.422 115.700 0.060 0.000 2.513 108 S HA 0.221 4.726 4.470 0.059 0.000 0.276 108 S C 1.585 176.200 174.600 0.024 0.000 1.254 108 S CA -0.784 57.445 58.200 0.049 0.000 1.053 108 S CB 0.581 63.809 63.200 0.046 0.000 0.958 108 S HN 0.462 nan 8.310 nan 0.000 0.491 109 V N 4.279 124.201 119.914 0.012 0.000 2.324 109 V HA -0.165 3.991 4.120 0.059 0.000 0.250 109 V C 1.856 177.942 176.094 -0.014 0.000 1.060 109 V CA 2.295 64.588 62.300 -0.012 0.000 1.042 109 V CB -0.546 31.253 31.823 -0.040 0.000 0.650 109 V HN 0.840 nan 8.190 nan 0.000 0.450 110 D N -0.066 120.328 120.400 -0.010 0.000 2.348 110 D HA -0.014 4.662 4.640 0.059 0.000 0.216 110 D C 1.914 178.214 176.300 -0.001 0.000 0.970 110 D CA 1.212 55.206 54.000 -0.009 0.000 0.889 110 D CB 0.036 40.831 40.800 -0.009 0.000 0.912 110 D HN 0.519 nan 8.370 nan 0.000 0.524 111 A N 0.635 123.459 122.820 0.006 0.000 2.178 111 A HA 0.105 4.460 4.320 0.059 0.000 0.211 111 A C 1.692 179.280 177.584 0.007 0.000 1.157 111 A CA 0.082 52.126 52.037 0.011 0.000 0.780 111 A CB -0.233 18.780 19.000 0.021 0.000 0.828 111 A HN 0.338 nan 8.150 nan 0.000 0.476 112 I N -5.638 114.932 120.570 0.000 0.000 3.426 112 I HA 0.279 4.484 4.170 0.059 0.000 0.329 112 I C 0.948 177.056 176.117 -0.015 0.000 1.553 112 I CA -0.379 60.918 61.300 -0.005 0.000 1.019 112 I CB 0.380 38.377 38.000 -0.006 0.000 1.376 112 I HN -0.148 nan 8.210 nan 0.000 0.525 113 M N 1.336 120.928 119.600 -0.014 0.000 2.117 113 M HA 0.021 4.536 4.480 0.059 0.000 0.262 113 M C -0.368 175.919 176.300 -0.021 0.000 1.065 113 M CA 1.828 57.116 55.300 -0.020 0.000 1.114 113 M CB -2.220 30.369 32.600 -0.019 0.000 1.361 113 M HN 0.207 nan 8.290 nan 0.000 0.408 114 P HA -0.099 nan 4.420 nan 0.000 0.216 114 P C 1.999 179.287 177.300 -0.020 0.000 1.153 114 P CA 1.132 64.223 63.100 -0.014 0.000 0.858 114 P CB -0.150 31.547 31.700 -0.006 0.000 0.789 115 V N -0.572 119.329 119.914 -0.021 0.000 2.307 115 V HA -0.214 3.942 4.120 0.059 0.000 0.245 115 V C 2.484 178.547 176.094 -0.051 0.000 1.045 115 V CA 1.617 63.898 62.300 -0.032 0.000 1.024 115 V CB -1.216 30.589 31.823 -0.030 0.000 0.651 115 V HN 0.056 nan 8.190 nan 0.000 0.449 116 L N -0.419 120.775 121.223 -0.049 0.000 2.046 116 L HA -0.201 4.175 4.340 0.059 0.000 0.208 116 L C 2.548 179.381 176.870 -0.062 0.000 1.077 116 L CA 1.684 56.488 54.840 -0.060 0.000 0.747 116 L CB -0.666 41.362 42.059 -0.052 0.000 0.896 116 L HN 0.386 nan 8.230 nan 0.000 0.432 117 E N -0.249 119.922 120.200 -0.049 0.000 2.110 117 E HA -0.260 4.125 4.350 0.059 0.000 0.193 117 E C 2.229 178.798 176.600 -0.053 0.000 0.988 117 E CA 0.941 57.314 56.400 -0.045 0.000 0.804 117 E CB -0.016 29.665 29.700 -0.032 0.000 0.745 117 E HN 0.193 nan 8.360 nan 0.000 0.458 118 R N 0.878 121.346 120.500 -0.053 0.000 2.073 118 R HA -0.068 4.307 4.340 0.059 0.000 0.234 118 R C 2.069 178.306 176.300 -0.104 0.000 1.134 118 R CA 1.531 57.596 56.100 -0.058 0.000 0.952 118 R CB -0.283 29.993 30.300 -0.040 0.000 0.850 118 R HN 0.151 nan 8.270 nan 0.000 0.433 119 M N -0.002 119.519 119.600 -0.132 0.000 2.108 119 M HA -0.195 4.321 4.480 0.059 0.000 0.261 119 M C 2.234 178.419 176.300 -0.191 0.000 1.066 119 M CA 2.126 57.302 55.300 -0.206 0.000 1.107 119 M CB -0.441 32.051 32.600 -0.180 0.000 1.356 119 M HN 0.293 nan 8.290 nan 0.000 0.406 120 E N 0.797 120.921 120.200 -0.127 0.000 2.058 120 E HA -0.260 4.126 4.350 0.059 0.000 0.194 120 E C 2.020 178.562 176.600 -0.097 0.000 0.997 120 E CA 1.447 57.785 56.400 -0.104 0.000 0.801 120 E CB 0.015 29.672 29.700 -0.072 0.000 0.746 120 E HN 0.400 nan 8.360 nan 0.000 0.450 121 K N 0.711 121.061 120.400 -0.083 0.000 2.097 121 K HA -0.119 4.236 4.320 0.059 0.000 0.205 121 K C 2.249 178.815 176.600 -0.057 0.000 1.050 121 K CA 1.539 57.791 56.287 -0.058 0.000 0.938 121 K CB -0.211 32.265 32.500 -0.040 0.000 0.718 121 K HN 0.345 nan 8.250 nan 0.000 0.442 122 I N -3.652 116.860 120.570 -0.097 0.000 3.603 122 I HA 0.270 4.475 4.170 0.059 0.000 0.297 122 I C 0.772 176.823 176.117 -0.110 0.000 1.269 122 I CA 0.570 61.827 61.300 -0.072 0.000 1.361 122 I CB 0.192 38.144 38.000 -0.081 0.000 1.063 122 I HN 0.244 nan 8.210 nan 0.000 0.448 123 G N 2.592 111.279 108.800 -0.189 0.000 2.182 123 G HA2 -0.308 3.688 3.960 0.059 0.000 0.248 123 G HA3 -0.308 3.688 3.960 0.059 0.000 0.248 123 G C 0.032 174.746 174.900 -0.309 0.000 1.042 123 G CA 0.397 45.392 45.100 -0.175 0.000 0.775 123 G HN 0.565 nan 8.290 nan 0.000 0.501 124 M N 1.124 120.365 119.600 -0.598 0.000 2.146 124 M HA 0.504 5.019 4.480 0.059 0.000 0.357 124 M C -2.092 174.032 176.300 -0.293 0.000 1.261 124 M CA -2.114 52.780 55.300 -0.676 0.000 1.106 124 M CB 1.123 33.175 32.600 -0.914 0.000 1.612 124 M HN -0.021 nan 8.290 nan 0.000 0.470 125 P HA 0.141 nan 4.420 nan 0.000 0.271 125 P C -1.330 175.926 177.300 -0.073 0.000 1.216 125 P CA -0.430 62.593 63.100 -0.129 0.000 0.776 125 P CB 0.553 32.134 31.700 -0.197 0.000 0.881 126 L N 4.390 125.580 121.223 -0.055 0.000 2.264 126 L HA 0.351 4.727 4.340 0.059 0.000 0.289 126 L C -1.009 175.841 176.870 -0.033 0.000 1.044 126 L CA -0.162 54.645 54.840 -0.055 0.000 0.807 126 L CB 0.053 42.075 42.059 -0.061 0.000 1.192 126 L HN 0.188 nan 8.230 nan 0.000 0.425 127 L N 6.138 127.330 121.223 -0.053 0.000 2.295 127 L HA 0.616 4.992 4.340 0.059 0.000 0.285 127 L C -0.700 176.087 176.870 -0.139 0.000 1.035 127 L CA -0.895 53.908 54.840 -0.060 0.000 0.806 127 L CB 1.636 43.662 42.059 -0.055 0.000 1.214 127 L HN 0.309 nan 8.230 nan 0.000 0.426 128 V N 1.560 121.397 119.914 -0.129 0.000 2.487 128 V HA 0.191 4.346 4.120 0.059 0.000 0.298 128 V C -0.475 175.500 176.094 -0.199 0.000 1.028 128 V CA -0.637 61.557 62.300 -0.177 0.000 0.860 128 V CB 1.646 33.373 31.823 -0.160 0.000 0.991 128 V HN 0.691 nan 8.190 nan 0.000 0.427 129 H N 3.431 122.303 119.070 -0.330 0.000 2.872 129 H HA 0.496 5.093 4.556 0.069 0.000 0.273 129 H C 0.737 175.809 175.328 -0.427 0.000 1.205 129 H CA -0.126 55.801 56.048 -0.202 0.000 1.342 129 H CB 0.696 30.429 29.762 -0.049 0.000 1.469 129 H HN 0.794 nan 8.280 nan 0.000 0.487 130 G N 5.167 113.653 108.800 -0.523 0.000 3.064 130 G HA2 0.169 4.165 3.960 0.059 0.000 0.286 130 G HA3 0.169 4.165 3.960 0.059 0.000 0.286 130 G C -0.630 173.817 174.900 -0.755 0.000 0.834 130 G CA -0.464 43.838 45.100 -1.330 0.000 1.856 130 G HN 0.703 nan 8.290 nan 0.000 0.559 131 E N 0.577 120.453 120.200 -0.540 0.000 2.314 131 E HA 0.315 4.701 4.350 0.059 0.000 0.272 131 E C -1.081 175.580 176.600 0.101 0.000 0.884 131 E CA -0.846 55.515 56.400 -0.065 0.000 0.753 131 E CB 3.004 32.744 29.700 0.067 0.000 1.213 131 E HN 0.088 nan 8.360 nan 0.000 0.432 132 V N 2.101 122.092 119.914 0.128 0.000 2.406 132 V HA 0.122 4.278 4.120 0.059 0.000 0.272 132 V C 0.951 177.007 176.094 -0.063 0.000 1.043 132 V CA -0.139 62.156 62.300 -0.008 0.000 0.915 132 V CB 0.894 32.628 31.823 -0.149 0.000 0.988 132 V HN 0.881 nan 8.190 nan 0.000 0.466 133 T N 0.311 114.848 114.554 -0.029 0.000 3.251 133 T HA 0.266 4.651 4.350 0.059 0.000 0.259 133 T C 0.352 175.138 174.700 0.144 0.000 0.998 133 T CA -0.272 61.862 62.100 0.057 0.000 0.905 133 T CB -0.789 68.127 68.868 0.080 0.000 1.067 133 T HN 0.704 nan 8.240 nan 0.000 0.569 134 H N 0.501 119.602 119.070 0.051 0.000 2.815 134 H HA 0.424 5.009 4.556 0.047 0.000 0.350 134 H C 1.619 176.966 175.328 0.033 0.000 1.080 134 H CA -0.476 55.595 56.048 0.039 0.000 1.433 134 H CB 1.062 30.846 29.762 0.037 0.000 1.432 134 H HN 0.337 nan 8.280 nan 0.000 0.592 135 A N 2.881 125.790 122.820 0.149 0.000 2.024 135 A HA -0.215 4.140 4.320 0.059 0.000 0.220 135 A C 1.551 179.184 177.584 0.081 0.000 1.164 135 A CA 1.710 53.799 52.037 0.086 0.000 0.643 135 A CB -0.340 18.692 19.000 0.053 0.000 0.806 135 A HN 0.871 nan 8.150 nan 0.000 0.451 136 D N -0.856 119.603 120.400 0.098 0.000 2.319 136 D HA 0.168 4.843 4.640 0.059 0.000 0.230 136 D C 0.140 176.493 176.300 0.088 0.000 1.094 136 D CA -0.033 54.016 54.000 0.081 0.000 0.856 136 D CB -0.447 40.394 40.800 0.069 0.000 0.915 136 D HN 0.442 nan 8.370 nan 0.000 0.517 137 I N 0.812 121.438 120.570 0.094 0.000 2.378 137 I HA 0.127 4.333 4.170 0.059 0.000 0.291 137 I C 0.273 176.427 176.117 0.061 0.000 0.992 137 I CA -1.070 60.273 61.300 0.072 0.000 1.154 137 I CB 1.661 39.692 38.000 0.052 0.000 1.315 137 I HN -0.077 nan 8.210 nan 0.000 0.448 138 D N 5.880 126.322 120.400 0.071 0.000 2.455 138 D HA -0.026 4.650 4.640 0.059 0.000 0.241 138 D C 1.208 177.542 176.300 0.056 0.000 1.138 138 D CA 0.247 54.301 54.000 0.089 0.000 0.877 138 D CB 1.317 42.196 40.800 0.132 0.000 1.187 138 D HN 0.619 nan 8.370 nan 0.000 0.451 139 I N 3.506 124.072 120.570 -0.006 0.000 2.236 139 I HA -0.322 3.884 4.170 0.059 0.000 0.249 139 I C 1.388 177.368 176.117 -0.229 0.000 1.102 139 I CA 1.313 62.518 61.300 -0.158 0.000 1.365 139 I CB -0.032 37.797 38.000 -0.285 0.000 1.051 139 I HN 0.405 nan 8.210 nan 0.000 0.420 140 F N 0.457 120.417 119.950 0.018 0.000 2.604 140 F HA -0.106 4.459 4.527 0.063 0.000 0.298 140 F C 1.655 177.440 175.800 -0.026 0.000 1.131 140 F CA 0.579 58.576 58.000 -0.005 0.000 1.457 140 F CB -0.196 38.811 39.000 0.013 0.000 1.095 140 F HN 0.132 nan 8.300 nan 0.000 0.574 141 D N -0.899 119.570 120.400 0.114 0.000 2.379 141 D HA 0.080 4.756 4.640 0.059 0.000 0.208 141 D C 2.001 178.322 176.300 0.036 0.000 1.065 141 D CA 0.204 54.248 54.000 0.073 0.000 0.848 141 D CB -0.066 40.781 40.800 0.078 0.000 0.949 141 D HN 0.194 nan 8.370 nan 0.000 0.509 142 R N 0.656 121.164 120.500 0.014 0.000 2.115 142 R HA -0.060 4.316 4.340 0.059 0.000 0.230 142 R C 1.986 178.310 176.300 0.039 0.000 1.111 142 R CA 0.880 56.988 56.100 0.014 0.000 0.976 142 R CB 0.132 30.429 30.300 -0.005 0.000 0.870 142 R HN 0.254 nan 8.270 nan 0.000 0.445 143 E N 0.786 120.995 120.200 0.014 0.000 2.046 143 E HA -0.129 4.257 4.350 0.059 0.000 0.190 143 E C 1.972 178.639 176.600 0.111 0.000 0.982 143 E CA 0.934 57.365 56.400 0.050 0.000 0.800 143 E CB -0.031 29.648 29.700 -0.036 0.000 0.756 143 E HN 0.296 nan 8.360 nan 0.000 0.449 144 A N 1.792 124.641 122.820 0.049 0.000 1.917 144 A HA -0.216 4.139 4.320 0.059 0.000 0.219 144 A C 2.212 179.824 177.584 0.047 0.000 1.182 144 A CA 1.545 53.611 52.037 0.048 0.000 0.633 144 A CB -0.564 18.456 19.000 0.034 0.000 0.819 144 A HN 0.168 nan 8.150 nan 0.000 0.448 145 R N -1.825 118.704 120.500 0.049 0.000 2.096 145 R HA -0.102 4.274 4.340 0.059 0.000 0.235 145 R C 1.935 178.248 176.300 0.022 0.000 1.127 145 R CA 1.358 57.472 56.100 0.023 0.000 0.968 145 R CB -1.000 29.307 30.300 0.012 0.000 0.861 145 R HN 0.646 nan 8.270 nan 0.000 0.440 146 F N 1.672 121.575 119.950 -0.077 0.000 2.171 146 F HA -0.144 4.412 4.527 0.049 0.000 0.300 146 F C 2.141 177.835 175.800 -0.177 0.000 1.090 146 F CA 1.144 59.077 58.000 -0.112 0.000 1.293 146 F CB -0.131 38.818 39.000 -0.086 0.000 1.013 146 F HN -0.131 nan 8.300 nan 0.000 0.486 147 I N -0.025 120.528 120.570 -0.027 0.000 2.127 147 I HA -0.314 3.891 4.170 0.059 0.000 0.241 147 I C 2.436 178.362 176.117 -0.317 0.000 1.075 147 I CA 2.014 63.147 61.300 -0.278 0.000 1.334 147 I CB -0.634 37.195 38.000 -0.286 0.000 1.040 147 I HN 0.189 nan 8.210 nan 0.000 0.405 148 E N 0.449 120.534 120.200 -0.192 0.000 2.112 148 E HA -0.165 4.220 4.350 0.059 0.000 0.190 148 E C 2.230 178.731 176.600 -0.166 0.000 0.979 148 E CA 1.333 57.647 56.400 -0.142 0.000 0.814 148 E CB 0.158 29.814 29.700 -0.074 0.000 0.762 148 E HN 0.484 nan 8.360 nan 0.000 0.460 149 S N -1.231 114.344 115.700 -0.208 0.000 2.470 149 S HA 0.025 4.530 4.470 0.059 0.000 0.222 149 S C 1.632 176.048 174.600 -0.307 0.000 1.024 149 S CA 0.476 58.554 58.200 -0.203 0.000 0.931 149 S CB 0.722 63.832 63.200 -0.150 0.000 0.791 149 S HN 0.101 nan 8.310 nan 0.000 0.513 150 V N 0.239 119.824 119.914 -0.549 0.000 3.029 150 V HA 0.289 4.444 4.120 0.059 0.000 0.230 150 V C 2.168 177.893 176.094 -0.615 0.000 1.254 150 V CA 0.757 62.637 62.300 -0.700 0.000 1.276 150 V CB -0.309 30.743 31.823 -1.285 0.000 1.080 150 V HN 0.394 nan 8.190 nan 0.000 0.495 151 M N 1.144 120.308 119.600 -0.726 0.000 2.064 151 M HA -0.098 4.418 4.480 0.059 0.000 0.260 151 M C 2.009 178.201 176.300 -0.179 0.000 1.073 151 M CA 2.211 57.268 55.300 -0.405 0.000 1.124 151 M CB -0.487 31.856 32.600 -0.427 0.000 1.326 151 M HN 0.317 nan 8.290 nan 0.000 0.410 152 E N -0.244 119.864 120.200 -0.154 0.000 2.038 152 E HA -0.131 4.254 4.350 0.059 0.000 0.195 152 E C -0.735 175.845 176.600 -0.033 0.000 1.000 152 E CA 2.118 58.521 56.400 0.005 0.000 0.803 152 E CB -1.632 28.086 29.700 0.029 0.000 0.750 152 E HN 0.345 nan 8.360 nan 0.000 0.448 153 P HA -0.136 nan 4.420 nan 0.000 0.215 153 P C 1.556 178.815 177.300 -0.068 0.000 1.153 153 P CA 0.946 64.003 63.100 -0.072 0.000 0.853 153 P CB -0.129 31.515 31.700 -0.094 0.000 0.788 154 L N -0.043 121.123 121.223 -0.096 0.000 2.012 154 L HA -0.133 4.242 4.340 0.059 0.000 0.210 154 L C 2.275 179.119 176.870 -0.043 0.000 1.073 154 L CA 1.923 56.718 54.840 -0.075 0.000 0.748 154 L CB -0.936 41.064 42.059 -0.097 0.000 0.891 154 L HN -0.193 nan 8.230 nan 0.000 0.431 155 R N -1.153 119.333 120.500 -0.024 0.000 2.148 155 R HA -0.086 4.289 4.340 0.059 0.000 0.223 155 R C 2.199 178.497 176.300 -0.003 0.000 1.088 155 R CA 1.193 57.294 56.100 0.001 0.000 0.985 155 R CB -0.231 30.094 30.300 0.043 0.000 0.880 155 R HN 0.589 nan 8.270 nan 0.000 0.451 156 Q N -0.100 119.696 119.800 -0.005 0.000 2.172 156 Q HA -0.138 4.237 4.340 0.059 0.000 0.200 156 Q C 2.054 178.044 176.000 -0.017 0.000 0.964 156 Q CA 1.121 56.919 55.803 -0.009 0.000 0.855 156 Q CB 0.017 28.751 28.738 -0.008 0.000 0.918 156 Q HN 0.202 nan 8.270 nan 0.000 0.444 157 R N 0.288 120.773 120.500 -0.024 0.000 2.093 157 R HA 0.037 4.412 4.340 0.059 0.000 0.224 157 R C 0.358 176.642 176.300 -0.026 0.000 1.101 157 R CA 0.623 56.708 56.100 -0.026 0.000 0.979 157 R CB 0.352 30.633 30.300 -0.031 0.000 0.877 157 R HN 0.067 nan 8.270 nan 0.000 0.441 158 L N 2.015 123.221 121.223 -0.028 0.000 2.435 158 L HA 0.257 4.633 4.340 0.059 0.000 0.253 158 L C 0.743 177.596 176.870 -0.027 0.000 1.087 158 L CA -0.392 54.430 54.840 -0.031 0.000 0.950 158 L CB 1.577 43.613 42.059 -0.038 0.000 1.304 158 L HN 0.296 nan 8.230 nan 0.000 0.453 159 T N -2.826 111.714 114.554 -0.024 0.000 3.035 159 T HA -0.043 4.342 4.350 0.059 0.000 0.268 159 T C 1.451 176.136 174.700 -0.024 0.000 1.109 159 T CA 0.887 62.975 62.100 -0.020 0.000 1.119 159 T CB 0.280 69.137 68.868 -0.018 0.000 0.900 159 T HN 0.475 nan 8.240 nan 0.000 0.503 160 A N 0.252 123.052 122.820 -0.033 0.000 2.308 160 A HA 0.558 4.913 4.320 0.059 0.000 0.217 160 A C 0.713 178.264 177.584 -0.055 0.000 1.216 160 A CA -0.463 51.548 52.037 -0.043 0.000 0.864 160 A CB -0.298 18.675 19.000 -0.046 0.000 0.902 160 A HN 0.500 nan 8.150 nan 0.000 0.499 161 L N 0.919 122.113 121.223 -0.047 0.000 2.367 161 L HA 0.259 4.635 4.340 0.059 0.000 0.275 161 L C -0.031 176.818 176.870 -0.035 0.000 1.129 161 L CA 0.138 54.944 54.840 -0.056 0.000 0.839 161 L CB 0.505 42.535 42.059 -0.049 0.000 1.133 161 L HN 0.128 nan 8.230 nan 0.000 0.453 162 K N 4.299 124.663 120.400 -0.060 0.000 2.258 162 K HA 0.532 4.888 4.320 0.059 0.000 0.284 162 K C -1.223 175.426 176.600 0.083 0.000 1.051 162 K CA -0.507 55.780 56.287 0.000 0.000 0.923 162 K CB 1.347 33.727 32.500 -0.200 0.000 1.046 162 K HN 0.420 nan 8.250 nan 0.000 0.474 163 V N 3.379 123.410 119.914 0.194 0.000 2.638 163 V HA 0.245 4.400 4.120 0.059 0.000 0.306 163 V C -0.608 175.538 176.094 0.086 0.000 1.052 163 V CA -1.034 61.327 62.300 0.102 0.000 0.885 163 V CB 2.042 33.896 31.823 0.052 0.000 0.999 163 V HN 0.429 nan 8.190 nan 0.000 0.424 164 V N 4.750 124.687 119.914 0.039 0.000 2.347 164 V HA 0.387 4.542 4.120 0.059 0.000 0.280 164 V C -0.279 175.841 176.094 0.044 0.000 1.021 164 V CA -0.379 61.906 62.300 -0.024 0.000 0.847 164 V CB 1.467 33.310 31.823 0.033 0.000 0.990 164 V HN 0.792 nan 8.190 nan 0.000 0.444 165 F N 4.768 124.645 119.950 -0.121 0.000 2.439 165 F HA 0.306 4.869 4.527 0.060 0.000 0.356 165 F C 0.924 176.607 175.800 -0.196 0.000 1.161 165 F CA -0.706 57.224 58.000 -0.117 0.000 1.151 165 F CB 0.410 39.384 39.000 -0.043 0.000 1.222 165 F HN 0.543 nan 8.300 nan 0.000 0.558 166 E N 4.254 124.480 120.200 0.044 0.000 2.390 166 E HA -0.013 4.373 4.350 0.059 0.000 0.261 166 E C 0.117 176.431 176.600 -0.475 0.000 1.076 166 E CA -0.176 56.091 56.400 -0.223 0.000 0.905 166 E CB 0.312 29.851 29.700 -0.269 0.000 0.984 166 E HN 0.740 nan 8.360 nan 0.000 0.427 167 H N -1.086 117.927 119.070 -0.095 0.000 2.284 167 H HA -0.219 4.370 4.556 0.056 0.000 0.322 167 H C -0.051 175.049 175.328 -0.381 0.000 0.973 167 H CA 0.443 56.352 56.048 -0.232 0.000 1.076 167 H CB -2.643 26.958 29.762 -0.268 0.000 1.596 167 H HN 0.457 nan 8.280 nan 0.000 0.361 168 I N -1.821 118.580 120.570 -0.282 0.000 2.634 168 I HA 0.386 4.592 4.170 0.059 0.000 0.284 168 I C 1.039 176.917 176.117 -0.398 0.000 1.124 168 I CA 0.279 61.291 61.300 -0.480 0.000 1.417 168 I CB 1.461 39.079 38.000 -0.636 0.000 1.396 168 I HN 0.538 nan 8.210 nan 0.000 0.571 169 T N -0.208 114.107 114.554 -0.399 0.000 3.087 169 T HA 0.200 4.586 4.350 0.059 0.000 0.283 169 T C 0.506 175.095 174.700 -0.185 0.000 0.956 169 T CA 0.358 62.251 62.100 -0.344 0.000 0.894 169 T CB -0.321 68.278 68.868 -0.448 0.000 1.160 169 T HN 0.896 nan 8.240 nan 0.000 0.532 170 T N -0.993 113.443 114.554 -0.196 0.000 2.907 170 T HA 0.524 4.909 4.350 0.059 0.000 0.292 170 T C 0.806 175.554 174.700 0.080 0.000 1.043 170 T CA -0.841 61.190 62.100 -0.115 0.000 1.003 170 T CB 2.845 71.561 68.868 -0.254 0.000 1.084 170 T HN 0.020 nan 8.240 nan 0.000 0.483 171 K N 1.063 121.685 120.400 0.369 0.000 2.074 171 K HA -0.240 4.116 4.320 0.059 0.000 0.209 171 K C 1.164 177.820 176.600 0.093 0.000 1.048 171 K CA 2.453 58.835 56.287 0.158 0.000 0.926 171 K CB -0.482 32.075 32.500 0.096 0.000 0.713 171 K HN 0.744 nan 8.250 nan 0.000 0.444 172 D N 0.064 120.537 120.400 0.121 0.000 2.106 172 D HA -0.213 4.462 4.640 0.059 0.000 0.191 172 D C 1.815 178.161 176.300 0.076 0.000 0.997 172 D CA 1.929 55.980 54.000 0.085 0.000 0.834 172 D CB -0.148 40.693 40.800 0.068 0.000 0.956 172 D HN 0.401 nan 8.370 nan 0.000 0.448 173 A N 0.578 123.393 122.820 -0.008 0.000 1.929 173 A HA 0.124 4.480 4.320 0.059 0.000 0.216 173 A C 2.240 179.788 177.584 -0.060 0.000 1.176 173 A CA 1.679 53.669 52.037 -0.079 0.000 0.628 173 A CB -0.864 17.818 19.000 -0.529 0.000 0.816 173 A HN 0.231 nan 8.150 nan 0.000 0.444 174 A N 0.283 123.046 122.820 -0.094 0.000 1.908 174 A HA -0.202 4.153 4.320 0.059 0.000 0.218 174 A C 1.769 179.287 177.584 -0.109 0.000 1.181 174 A CA 1.983 53.950 52.037 -0.117 0.000 0.627 174 A CB -0.569 18.373 19.000 -0.097 0.000 0.818 174 A HN 0.457 nan 8.150 nan 0.000 0.445 175 D N -1.742 118.638 120.400 -0.033 0.000 2.097 175 D HA -0.138 4.538 4.640 0.059 0.000 0.197 175 D C 1.709 178.019 176.300 0.016 0.000 0.984 175 D CA 1.451 55.435 54.000 -0.026 0.000 0.826 175 D CB -0.588 40.222 40.800 0.017 0.000 0.973 175 D HN 0.545 nan 8.370 nan 0.000 0.460 176 Y N 1.618 121.907 120.300 -0.018 0.000 2.102 176 Y HA -0.278 4.308 4.550 0.061 0.000 0.280 176 Y C 2.232 178.145 175.900 0.022 0.000 1.178 176 Y CA 1.363 59.483 58.100 0.033 0.000 1.146 176 Y CB -0.334 38.201 38.460 0.125 0.000 0.968 176 Y HN -0.185 nan 8.280 nan 0.000 0.504 177 V N 0.350 120.295 119.914 0.050 0.000 2.323 177 V HA -0.236 3.920 4.120 0.059 0.000 0.244 177 V C 2.488 178.460 176.094 -0.204 0.000 1.041 177 V CA 2.038 64.316 62.300 -0.036 0.000 1.025 177 V CB -0.702 31.134 31.823 0.022 0.000 0.656 177 V HN 0.307 nan 8.190 nan 0.000 0.451 178 R N 0.269 120.499 120.500 -0.449 0.000 2.103 178 R HA -0.211 4.165 4.340 0.059 0.000 0.242 178 R C 1.585 177.735 176.300 -0.250 0.000 1.142 178 R CA 2.100 57.777 56.100 -0.704 0.000 0.960 178 R CB -0.239 29.729 30.300 -0.553 0.000 0.858 178 R HN 0.491 nan 8.270 nan 0.000 0.439 179 D N -0.604 119.695 120.400 -0.168 0.000 2.340 179 D HA 0.082 4.757 4.640 0.059 0.000 0.220 179 D C 0.610 176.842 176.300 -0.113 0.000 1.039 179 D CA 0.497 54.435 54.000 -0.103 0.000 0.866 179 D CB 0.390 41.139 40.800 -0.085 0.000 0.913 179 D HN 0.352 nan 8.370 nan 0.000 0.523 180 G N 0.512 109.225 108.800 -0.145 0.000 2.510 180 G HA2 0.302 4.297 3.960 0.059 0.000 0.280 180 G HA3 0.302 4.297 3.960 0.059 0.000 0.280 180 G C 0.357 175.240 174.900 -0.029 0.000 1.386 180 G CA -0.495 44.507 45.100 -0.164 0.000 1.047 180 G HN 0.176 nan 8.290 nan 0.000 0.527 181 N N -1.479 117.211 118.700 -0.018 0.000 2.538 181 N HA 0.131 4.907 4.740 0.059 0.000 0.292 181 N C 1.173 176.725 175.510 0.070 0.000 1.262 181 N CA -0.261 52.804 53.050 0.025 0.000 0.976 181 N CB 0.497 38.988 38.487 0.006 0.000 1.161 181 N HN 0.519 nan 8.380 nan 0.000 0.598 182 E N -0.215 120.024 120.200 0.064 0.000 2.401 182 E HA -0.197 4.189 4.350 0.059 0.000 0.199 182 E C 0.387 177.098 176.600 0.186 0.000 1.023 182 E CA 0.951 57.408 56.400 0.096 0.000 0.859 182 E CB -0.252 29.470 29.700 0.036 0.000 0.780 182 E HN 0.549 nan 8.360 nan 0.000 0.523 183 R N 0.399 120.985 120.500 0.143 0.000 2.320 183 R HA 0.220 4.596 4.340 0.059 0.000 0.211 183 R C 0.170 176.660 176.300 0.317 0.000 0.931 183 R CA -0.108 56.102 56.100 0.183 0.000 1.071 183 R CB -0.035 30.296 30.300 0.052 0.000 1.025 183 R HN 0.114 nan 8.270 nan 0.000 0.495 184 L N 0.008 121.378 121.223 0.245 0.000 2.385 184 L HA 0.661 5.037 4.340 0.059 0.000 0.273 184 L C -1.110 175.708 176.870 -0.086 0.000 0.990 184 L CA -0.591 54.307 54.840 0.098 0.000 0.821 184 L CB 1.907 43.995 42.059 0.049 0.000 1.279 184 L HN 0.016 nan 8.230 nan 0.000 0.412 185 A N 3.390 126.015 122.820 -0.324 0.000 2.552 185 A HA 1.060 5.416 4.320 0.059 0.000 0.288 185 A C -1.540 175.844 177.584 -0.333 0.000 1.193 185 A CA -0.119 51.616 52.037 -0.503 0.000 0.713 185 A CB 1.528 19.800 19.000 -1.213 0.000 1.305 185 A HN 1.469 nan 8.150 nan 0.000 0.424 186 A N -0.523 122.008 122.820 -0.483 0.000 2.606 186 A HA 0.867 5.223 4.320 0.059 0.000 0.293 186 A C -0.334 176.859 177.584 -0.653 0.000 1.082 186 A CA 0.182 51.983 52.037 -0.392 0.000 0.685 186 A CB 1.042 19.921 19.000 -0.202 0.000 1.284 186 A HN 2.109 nan 8.150 nan 0.000 0.408 187 T N -0.955 113.363 114.554 -0.393 0.000 2.918 187 T HA 0.826 5.211 4.350 0.059 0.000 0.286 187 T C -0.464 174.200 174.700 -0.059 0.000 1.026 187 T CA -0.545 61.396 62.100 -0.266 0.000 1.031 187 T CB 0.994 69.834 68.868 -0.047 0.000 1.046 187 T HN 0.595 nan 8.240 nan 0.000 0.479 188 I N 2.087 122.733 120.570 0.126 0.000 2.569 188 I HA 0.364 4.569 4.170 0.059 0.000 0.290 188 I C 0.641 177.020 176.117 0.437 0.000 1.088 188 I CA -1.027 60.417 61.300 0.241 0.000 1.047 188 I CB 2.661 40.825 38.000 0.273 0.000 1.237 188 I HN 0.971 nan 8.210 nan 0.000 0.421 189 T N 2.053 116.803 114.554 0.326 0.000 2.816 189 T HA 0.339 4.725 4.350 0.059 0.000 0.282 189 T C -1.713 173.057 174.700 0.116 0.000 0.993 189 T CA -1.496 60.763 62.100 0.265 0.000 0.994 189 T CB 1.399 70.368 68.868 0.168 0.000 1.025 189 T HN 0.387 nan 8.240 nan 0.000 0.529 190 P HA -0.143 nan 4.420 nan 0.000 0.217 190 P C 1.724 178.858 177.300 -0.277 0.000 1.151 190 P CA 1.096 63.885 63.100 -0.517 0.000 0.828 190 P CB 0.001 31.285 31.700 -0.693 0.000 0.788 191 Q N 0.506 120.129 119.800 -0.295 0.000 2.124 191 Q HA -0.204 4.172 4.340 0.059 0.000 0.202 191 Q C 1.586 177.459 176.000 -0.211 0.000 0.977 191 Q CA 1.817 57.496 55.803 -0.207 0.000 0.850 191 Q CB -1.776 26.805 28.738 -0.262 0.000 0.901 191 Q HN 0.416 nan 8.270 nan 0.000 0.429 192 H N 0.169 119.217 119.070 -0.037 0.000 2.547 192 H HA 0.190 4.781 4.556 0.059 0.000 0.272 192 H C 1.843 177.158 175.328 -0.023 0.000 0.989 192 H CA 0.727 56.775 56.048 -0.001 0.000 1.214 192 H CB 0.237 29.993 29.762 -0.010 0.000 1.389 192 H HN 0.125 nan 8.280 nan 0.000 0.577 193 L N -0.857 120.370 121.223 0.007 0.000 2.202 193 L HA -0.004 4.371 4.340 0.059 0.000 0.205 193 L C 1.913 178.682 176.870 -0.168 0.000 1.083 193 L CA 0.696 55.497 54.840 -0.065 0.000 0.790 193 L CB -0.103 41.913 42.059 -0.073 0.000 0.942 193 L HN 0.296 nan 8.230 nan 0.000 0.452 194 M N -1.278 118.117 119.600 -0.341 0.000 2.288 194 M HA 0.025 4.541 4.480 0.059 0.000 0.266 194 M C -0.039 175.802 176.300 -0.765 0.000 1.072 194 M CA 1.524 56.421 55.300 -0.672 0.000 1.132 194 M CB 0.253 32.183 32.600 -1.117 0.000 1.386 194 M HN -0.019 nan 8.290 nan 0.000 0.432 195 F N -0.675 119.193 119.950 -0.136 0.000 2.629 195 F HA 0.353 4.915 4.527 0.058 0.000 0.316 195 F C -0.121 175.741 175.800 0.102 0.000 1.081 195 F CA -1.431 56.444 58.000 -0.209 0.000 0.954 195 F CB 1.379 40.269 39.000 -0.184 0.000 1.337 195 F HN 0.027 nan 8.300 nan 0.000 0.474 196 N N -0.951 118.117 118.700 0.613 0.000 3.038 196 N HA 0.370 5.146 4.740 0.059 0.000 0.307 196 N C 0.296 176.010 175.510 0.339 0.000 1.441 196 N CA -1.072 52.211 53.050 0.387 0.000 0.772 196 N CB 0.843 39.497 38.487 0.277 0.000 1.651 196 N HN 0.577 nan 8.380 nan 0.000 0.593 197 R N -0.572 120.067 120.500 0.232 0.000 2.152 197 R HA -0.063 4.313 4.340 0.059 0.000 0.232 197 R C 0.376 176.740 176.300 0.107 0.000 1.117 197 R CA 1.363 57.581 56.100 0.196 0.000 0.981 197 R CB -0.821 29.600 30.300 0.202 0.000 0.870 197 R HN 0.440 nan 8.270 nan 0.000 0.451 198 N N 1.092 119.812 118.700 0.032 0.000 2.149 198 N HA -0.155 4.621 4.740 0.059 0.000 0.188 198 N C 1.380 176.823 175.510 -0.113 0.000 1.019 198 N CA 1.637 54.641 53.050 -0.078 0.000 0.857 198 N CB -0.434 37.953 38.487 -0.165 0.000 0.997 198 N HN 0.527 nan 8.380 nan 0.000 0.426 199 H N -0.746 118.329 119.070 0.010 0.000 2.421 199 H HA 0.017 4.608 4.556 0.059 0.000 0.298 199 H C 1.965 177.218 175.328 -0.125 0.000 1.087 199 H CA 1.247 57.243 56.048 -0.088 0.000 1.330 199 H CB -0.017 29.638 29.762 -0.179 0.000 1.388 199 H HN 0.202 nan 8.280 nan 0.000 0.526 200 M N -0.236 119.400 119.600 0.059 0.000 2.349 200 M HA 0.009 4.525 4.480 0.059 0.000 0.266 200 M C 0.604 176.919 176.300 0.026 0.000 1.076 200 M CA 1.452 56.775 55.300 0.040 0.000 1.126 200 M CB 0.479 33.143 32.600 0.106 0.000 1.392 200 M HN 0.252 nan 8.290 nan 0.000 0.440 201 L N -1.132 120.104 121.223 0.022 0.000 2.993 201 L HA 0.281 4.657 4.340 0.059 0.000 0.264 201 L C -0.156 176.707 176.870 -0.012 0.000 1.154 201 L CA -0.528 54.319 54.840 0.012 0.000 0.972 201 L CB 1.279 43.361 42.059 0.037 0.000 1.373 201 L HN -0.148 nan 8.230 nan 0.000 0.564 202 V N 1.005 120.901 119.914 -0.030 0.000 2.465 202 V HA 0.466 4.622 4.120 0.059 0.000 0.279 202 V C 1.295 177.367 176.094 -0.036 0.000 1.045 202 V CA 0.385 62.660 62.300 -0.041 0.000 0.938 202 V CB 0.841 32.624 31.823 -0.066 0.000 0.986 202 V HN 0.509 nan 8.190 nan 0.000 0.467 203 G N 3.281 112.064 108.800 -0.028 0.000 2.166 203 G HA2 0.113 4.109 3.960 0.059 0.000 0.260 203 G HA3 0.113 4.109 3.960 0.059 0.000 0.260 203 G C 0.618 175.505 174.900 -0.021 0.000 0.986 203 G CA 0.183 45.269 45.100 -0.023 0.000 0.683 203 G HN 2.129 nan 8.290 nan 0.000 0.527 204 G N -2.897 105.890 108.800 -0.022 0.000 2.321 204 G HA2 0.470 4.465 3.960 0.059 0.000 0.339 204 G HA3 0.470 4.465 3.960 0.059 0.000 0.339 204 G C -0.814 174.071 174.900 -0.025 0.000 1.518 204 G CA 0.164 45.251 45.100 -0.023 0.000 0.994 204 G HN 1.632 nan 8.290 nan 0.000 0.668 205 V N 0.692 120.587 119.914 -0.032 0.000 2.439 205 V HA 0.798 4.953 4.120 0.059 0.000 0.282 205 V C 0.308 176.374 176.094 -0.047 0.000 1.039 205 V CA -0.725 61.551 62.300 -0.039 0.000 0.913 205 V CB 1.106 32.895 31.823 -0.055 0.000 0.983 205 V HN 0.699 nan 8.190 nan 0.000 0.460 206 R N 7.462 127.940 120.500 -0.037 0.000 2.477 206 R HA 0.344 4.720 4.340 0.059 0.000 0.285 206 R C -1.900 174.380 176.300 -0.033 0.000 1.415 206 R CA -1.602 54.478 56.100 -0.034 0.000 1.446 206 R CB 1.206 31.490 30.300 -0.028 0.000 1.110 206 R HN 0.612 nan 8.270 nan 0.000 0.590 207 P HA -0.190 nan 4.420 nan 0.000 0.221 207 P C 0.458 177.712 177.300 -0.077 0.000 1.145 207 P CA 1.262 64.270 63.100 -0.153 0.000 0.795 207 P CB 0.241 31.762 31.700 -0.298 0.000 0.775 208 H N -1.076 118.051 119.070 0.095 0.000 2.556 208 H HA 0.178 4.769 4.556 0.059 0.000 0.268 208 H C 1.752 177.193 175.328 0.189 0.000 0.996 208 H CA 0.541 56.675 56.048 0.144 0.000 1.157 208 H CB -0.128 29.707 29.762 0.123 0.000 1.355 208 H HN 0.241 nan 8.280 nan 0.000 0.597 209 L N -0.295 121.054 121.223 0.210 0.000 2.693 209 L HA 0.058 4.433 4.340 0.059 0.000 0.235 209 L C 0.193 177.156 176.870 0.155 0.000 1.127 209 L CA -0.225 54.718 54.840 0.173 0.000 0.914 209 L CB 0.145 42.225 42.059 0.036 0.000 1.193 209 L HN 0.086 nan 8.230 nan 0.000 0.502 210 Y N 2.233 122.546 120.300 0.022 0.000 2.402 210 Y HA 0.314 4.898 4.550 0.058 0.000 0.333 210 Y C 0.198 176.098 175.900 -0.001 0.000 1.076 210 Y CA -1.147 56.950 58.100 -0.006 0.000 1.299 210 Y CB 0.428 38.865 38.460 -0.038 0.000 1.197 210 Y HN 0.225 nan 8.280 nan 0.000 0.517 211 C N 5.330 124.343 119.300 -0.480 0.000 3.306 211 C HA 0.716 5.211 4.460 0.059 0.000 0.335 211 C C -1.522 173.201 174.990 -0.446 0.000 1.382 211 C CA -1.674 57.099 59.018 -0.409 0.000 1.254 211 C CB 0.715 28.348 27.740 -0.180 0.000 1.555 211 C HN 0.840 nan 8.230 nan 0.000 0.463 212 L N 1.384 122.420 121.223 -0.312 0.000 2.334 212 L HA 0.621 4.997 4.340 0.059 0.000 0.273 212 L C -2.307 174.332 176.870 -0.384 0.000 1.013 212 L CA -1.709 52.977 54.840 -0.257 0.000 0.816 212 L CB 1.892 43.887 42.059 -0.107 0.000 1.278 212 L HN 0.479 nan 8.230 nan 0.000 0.431 213 P HA 0.106 nan 4.420 nan 0.000 0.269 213 P C -0.149 177.076 177.300 -0.125 0.000 1.209 213 P CA -0.252 62.670 63.100 -0.297 0.000 0.776 213 P CB 0.698 32.189 31.700 -0.349 0.000 0.876 214 I N 2.536 123.014 120.570 -0.153 0.000 2.872 214 I HA -0.085 4.120 4.170 0.059 0.000 0.291 214 I C 0.280 176.462 176.117 0.109 0.000 1.216 214 I CA -0.044 61.200 61.300 -0.094 0.000 1.424 214 I CB 0.235 38.079 38.000 -0.260 0.000 1.351 214 I HN 0.180 nan 8.210 nan 0.000 0.592 215 L N 7.830 129.163 121.223 0.184 0.000 2.593 215 L HA -0.057 4.319 4.340 0.059 0.000 0.287 215 L C 0.391 177.470 176.870 0.348 0.000 1.243 215 L CA 0.599 55.600 54.840 0.269 0.000 0.890 215 L CB -0.270 41.918 42.059 0.215 0.000 1.134 215 L HN 0.577 nan 8.230 nan 0.000 0.502 216 K N 2.806 123.393 120.400 0.312 0.000 2.288 216 K HA 0.441 4.797 4.320 0.059 0.000 0.234 216 K C -0.318 176.441 176.600 0.266 0.000 1.037 216 K CA -0.986 55.486 56.287 0.308 0.000 0.914 216 K CB 0.884 33.456 32.500 0.120 0.000 1.197 216 K HN 0.519 nan 8.250 nan 0.000 0.471 217 R N 0.110 120.765 120.500 0.259 0.000 2.861 217 R HA -0.029 4.347 4.340 0.059 0.000 0.268 217 R C 0.873 177.269 176.300 0.160 0.000 1.027 217 R CA 0.303 56.502 56.100 0.164 0.000 1.163 217 R CB -0.006 30.337 30.300 0.072 0.000 1.060 217 R HN 0.639 nan 8.270 nan 0.000 0.483 218 N N 1.507 120.253 118.700 0.078 0.000 2.137 218 N HA -0.235 4.541 4.740 0.059 0.000 0.190 218 N C 1.688 177.205 175.510 0.011 0.000 1.017 218 N CA 2.153 55.242 53.050 0.064 0.000 0.859 218 N CB -0.379 38.129 38.487 0.035 0.000 1.002 218 N HN 0.755 nan 8.380 nan 0.000 0.428 219 I N -2.583 117.939 120.570 -0.080 0.000 2.423 219 I HA -0.234 3.971 4.170 0.059 0.000 0.254 219 I C 1.681 177.675 176.117 -0.205 0.000 1.151 219 I CA 1.431 62.625 61.300 -0.177 0.000 1.421 219 I CB -0.544 37.293 38.000 -0.271 0.000 1.079 219 I HN 0.194 nan 8.210 nan 0.000 0.431 220 H N 0.798 119.880 119.070 0.020 0.000 2.343 220 H HA -0.074 4.519 4.556 0.061 0.000 0.303 220 H C 2.147 177.485 175.328 0.018 0.000 1.068 220 H CA 1.711 57.769 56.048 0.016 0.000 1.359 220 H CB -0.375 29.407 29.762 0.034 0.000 1.402 220 H HN 0.539 nan 8.280 nan 0.000 0.515 221 Q N 0.803 120.701 119.800 0.163 0.000 2.077 221 Q HA -0.196 4.179 4.340 0.059 0.000 0.206 221 Q C 1.980 178.004 176.000 0.040 0.000 0.989 221 Q CA 1.462 57.329 55.803 0.106 0.000 0.853 221 Q CB 0.248 29.060 28.738 0.124 0.000 0.907 221 Q HN 0.366 nan 8.270 nan 0.000 0.418 222 Q N -0.182 119.630 119.800 0.019 0.000 2.084 222 Q HA -0.118 4.258 4.340 0.059 0.000 0.202 222 Q C 2.050 178.032 176.000 -0.029 0.000 0.978 222 Q CA 1.447 57.242 55.803 -0.014 0.000 0.844 222 Q CB -0.559 28.166 28.738 -0.022 0.000 0.898 222 Q HN 0.503 nan 8.270 nan 0.000 0.426 223 A N 1.008 123.812 122.820 -0.026 0.000 1.908 223 A HA -0.173 4.183 4.320 0.059 0.000 0.218 223 A C 2.283 179.841 177.584 -0.043 0.000 1.181 223 A CA 1.330 53.346 52.037 -0.035 0.000 0.627 223 A CB -0.788 18.200 19.000 -0.019 0.000 0.818 223 A HN 0.322 nan 8.150 nan 0.000 0.445 224 L N -1.370 119.838 121.223 -0.025 0.000 2.027 224 L HA -0.183 4.192 4.340 0.059 0.000 0.206 224 L C 2.894 179.721 176.870 -0.071 0.000 1.074 224 L CA 1.539 56.356 54.840 -0.038 0.000 0.745 224 L CB -0.497 41.560 42.059 -0.004 0.000 0.898 224 L HN 0.352 nan 8.230 nan 0.000 0.433 225 R N 0.057 120.509 120.500 -0.079 0.000 2.081 225 R HA -0.180 4.196 4.340 0.059 0.000 0.235 225 R C 2.190 178.405 176.300 -0.141 0.000 1.131 225 R CA 1.491 57.509 56.100 -0.137 0.000 0.960 225 R CB -0.282 29.953 30.300 -0.108 0.000 0.856 225 R HN 0.440 nan 8.270 nan 0.000 0.436 226 E N 0.484 120.630 120.200 -0.091 0.000 2.077 226 E HA -0.210 4.175 4.350 0.059 0.000 0.193 226 E C 1.926 178.481 176.600 -0.074 0.000 0.989 226 E CA 0.962 57.318 56.400 -0.074 0.000 0.800 226 E CB -0.088 29.579 29.700 -0.056 0.000 0.746 226 E HN 0.104 nan 8.360 nan 0.000 0.452 227 L N 0.872 122.045 121.223 -0.083 0.000 2.017 227 L HA -0.165 4.211 4.340 0.059 0.000 0.208 227 L C 2.487 179.351 176.870 -0.009 0.000 1.073 227 L CA 1.511 56.306 54.840 -0.076 0.000 0.745 227 L CB -0.539 41.451 42.059 -0.114 0.000 0.894 227 L HN 0.129 nan 8.230 nan 0.000 0.432 228 V N -2.322 117.552 119.914 -0.066 0.000 2.343 228 V HA -0.139 4.016 4.120 0.059 0.000 0.247 228 V C 2.405 178.449 176.094 -0.084 0.000 1.051 228 V CA 1.550 63.797 62.300 -0.089 0.000 1.036 228 V CB -1.858 29.717 31.823 -0.415 0.000 0.654 228 V HN 0.408 nan 8.190 nan 0.000 0.451 229 A N 1.263 123.988 122.820 -0.158 0.000 2.119 229 A HA -0.042 4.313 4.320 0.059 0.000 0.217 229 A C 2.494 180.123 177.584 0.075 0.000 1.153 229 A CA 1.746 53.759 52.037 -0.040 0.000 0.692 229 A CB -0.803 18.146 19.000 -0.085 0.000 0.799 229 A HN 0.959 nan 8.150 nan 0.000 0.458 230 S N -1.672 114.033 115.700 0.008 0.000 2.453 230 S HA 0.279 4.784 4.470 0.059 0.000 0.231 230 S C 1.591 176.094 174.600 -0.161 0.000 1.005 230 S CA 1.377 59.575 58.200 -0.004 0.000 0.949 230 S CB -0.375 62.834 63.200 0.016 0.000 0.774 230 S HN 1.849 nan 8.310 nan 0.000 0.510 231 G N 0.273 108.875 108.800 -0.331 0.000 2.176 231 G HA2 -0.252 3.743 3.960 0.059 0.000 0.232 231 G HA3 -0.252 3.743 3.960 0.059 0.000 0.232 231 G C -0.070 174.743 174.900 -0.144 0.000 0.986 231 G CA -0.129 44.559 45.100 -0.687 0.000 0.643 231 G HN 0.664 nan 8.290 nan 0.000 0.522 232 F N 2.999 122.881 119.950 -0.113 0.000 2.580 232 F HA 0.280 4.842 4.527 0.058 0.000 0.398 232 F C 1.243 177.054 175.800 0.018 0.000 1.023 232 F CA 0.444 58.424 58.000 -0.033 0.000 1.188 232 F CB 0.602 39.589 39.000 -0.022 0.000 1.005 232 F HN 0.229 nan 8.300 nan 0.000 0.546 233 N N 4.952 123.295 118.700 -0.594 0.000 2.235 233 N HA 0.038 4.813 4.740 0.059 0.000 0.209 233 N C 0.298 175.596 175.510 -0.353 0.000 1.122 233 N CA 0.154 53.013 53.050 -0.319 0.000 0.845 233 N CB -0.123 38.258 38.487 -0.175 0.000 1.004 233 N HN 0.704 nan 8.380 nan 0.000 0.499 234 R N 0.495 120.530 120.500 -0.774 0.000 2.633 234 R HA 0.219 4.594 4.340 0.059 0.000 0.348 234 R C -0.263 175.970 176.300 -0.111 0.000 1.100 234 R CA -0.214 55.677 56.100 -0.349 0.000 1.068 234 R CB 0.724 30.801 30.300 -0.370 0.000 1.351 234 R HN 0.181 nan 8.270 nan 0.000 0.575 235 V N -1.448 118.489 119.914 0.037 0.000 2.628 235 V HA 0.800 4.956 4.120 0.059 0.000 0.306 235 V C -0.604 175.477 176.094 -0.022 0.000 1.045 235 V CA -1.074 61.201 62.300 -0.042 0.000 0.905 235 V CB 1.202 33.178 31.823 0.255 0.000 0.997 235 V HN 0.151 nan 8.190 nan 0.000 0.436 236 F N 1.167 120.990 119.950 -0.212 0.000 2.686 236 F HA 0.650 5.213 4.527 0.058 0.000 0.311 236 F C -0.719 174.507 175.800 -0.956 0.000 1.128 236 F CA -1.558 55.997 58.000 -0.742 0.000 0.946 236 F CB 1.648 40.354 39.000 -0.489 0.000 1.336 236 F HN 0.662 nan 8.300 nan 0.000 0.457 237 L N 2.015 122.540 121.223 -1.164 0.000 2.660 237 L HA 0.443 4.818 4.340 0.059 0.000 0.272 237 L C 0.058 176.975 176.870 0.078 0.000 1.194 237 L CA 0.650 55.132 54.840 -0.595 0.000 0.945 237 L CB -0.357 41.446 42.059 -0.427 0.000 1.212 237 L HN 0.945 nan 8.230 nan 0.000 0.490 238 G N 1.852 110.752 108.800 0.167 0.000 2.723 238 G HA2 0.341 4.337 3.960 0.059 0.000 0.295 238 G HA3 0.341 4.337 3.960 0.059 0.000 0.295 238 G C 0.566 175.608 174.900 0.237 0.000 1.464 238 G CA 0.222 45.460 45.100 0.231 0.000 1.012 238 G HN 0.686 nan 8.290 nan 0.000 0.522 239 T N -0.463 114.195 114.554 0.173 0.000 2.904 239 T HA -0.015 4.371 4.350 0.059 0.000 0.267 239 T C 1.179 175.909 174.700 0.051 0.000 1.059 239 T CA 1.244 63.426 62.100 0.136 0.000 1.137 239 T CB -0.176 68.723 68.868 0.052 0.000 0.879 239 T HN 0.647 nan 8.240 nan 0.000 0.467 240 D N 0.916 121.351 120.400 0.058 0.000 2.811 240 D HA -0.167 4.508 4.640 0.059 0.000 0.231 240 D C -0.167 176.242 176.300 0.182 0.000 1.157 240 D CA 0.685 54.741 54.000 0.094 0.000 0.716 240 D CB -1.861 38.878 40.800 -0.102 0.000 1.077 240 D HN 0.552 nan 8.370 nan 0.000 0.428 241 S N -0.365 115.425 115.700 0.150 0.000 2.629 241 S HA 0.376 4.882 4.470 0.059 0.000 0.302 241 S C 0.265 175.034 174.600 0.281 0.000 1.244 241 S CA 0.549 58.835 58.200 0.143 0.000 1.098 241 S CB 0.147 63.396 63.200 0.081 0.000 0.858 241 S HN 0.618 nan 8.310 nan 0.000 0.502 242 A N 7.514 130.458 122.820 0.208 0.000 3.266 242 A HA 0.509 4.864 4.320 0.059 0.000 0.310 242 A C -2.805 174.753 177.584 -0.043 0.000 1.066 242 A CA -1.297 50.781 52.037 0.068 0.000 0.839 242 A CB 0.777 19.778 19.000 0.002 0.000 1.192 242 A HN 0.622 nan 8.150 nan 0.000 0.496 243 P HA 0.323 nan 4.420 nan 0.000 0.275 243 P C -0.837 176.168 177.300 -0.492 0.000 1.227 243 P CA 0.544 63.545 63.100 -0.165 0.000 0.781 243 P CB 0.735 32.240 31.700 -0.326 0.000 0.906 244 H N 0.086 119.138 119.070 -0.030 0.000 2.821 244 H HA 0.493 5.083 4.556 0.057 0.000 0.373 244 H C -0.167 175.112 175.328 -0.081 0.000 1.165 244 H CA -0.917 55.096 56.048 -0.058 0.000 1.154 244 H CB 2.196 31.936 29.762 -0.037 0.000 1.765 244 H HN 0.477 nan 8.280 nan 0.000 0.549 245 A N 1.344 124.163 122.820 -0.002 0.000 2.445 245 A HA 0.091 4.447 4.320 0.059 0.000 0.242 245 A C 1.772 179.324 177.584 -0.054 0.000 1.075 245 A CA 0.064 52.071 52.037 -0.051 0.000 0.777 245 A CB 0.265 19.223 19.000 -0.070 0.000 1.013 245 A HN 0.959 nan 8.150 nan 0.000 0.493 246 R N 1.271 121.786 120.500 0.024 0.000 2.112 246 R HA -0.291 4.084 4.340 0.059 0.000 0.242 246 R C 1.680 178.003 176.300 0.038 0.000 1.137 246 R CA 2.662 58.810 56.100 0.081 0.000 0.944 246 R CB -1.006 29.357 30.300 0.105 0.000 0.857 246 R HN 1.022 nan 8.270 nan 0.000 0.435 247 H N -0.657 118.442 119.070 0.048 0.000 2.554 247 H HA -0.006 4.585 4.556 0.059 0.000 0.290 247 H C 1.470 176.808 175.328 0.016 0.000 1.058 247 H CA 1.623 57.687 56.048 0.026 0.000 1.224 247 H CB -0.125 29.649 29.762 0.019 0.000 1.359 247 H HN 0.358 nan 8.280 nan 0.000 0.589 248 R N -0.730 119.554 120.500 -0.360 0.000 2.446 248 R HA 0.204 4.580 4.340 0.059 0.000 0.254 248 R C 1.191 177.398 176.300 -0.155 0.000 0.918 248 R CA -0.026 55.885 56.100 -0.315 0.000 1.069 248 R CB 0.552 30.602 30.300 -0.417 0.000 1.194 248 R HN 0.092 nan 8.270 nan 0.000 0.534 249 K N 0.174 120.526 120.400 -0.081 0.000 2.350 249 K HA 0.119 4.474 4.320 0.059 0.000 0.196 249 K C 0.046 176.554 176.600 -0.153 0.000 1.084 249 K CA 0.666 56.903 56.287 -0.084 0.000 0.967 249 K CB 0.827 33.350 32.500 0.038 0.000 0.950 249 K HN 0.077 nan 8.250 nan 0.000 0.512 250 E N 2.114 122.261 120.200 -0.088 0.000 2.989 250 E HA 0.093 4.478 4.350 0.059 0.000 0.224 250 E C -0.614 175.967 176.600 -0.032 0.000 1.175 250 E CA -0.359 55.994 56.400 -0.079 0.000 1.300 250 E CB 0.722 30.411 29.700 -0.019 0.000 1.422 250 E HN 0.119 nan 8.360 nan 0.000 0.439 251 S N -1.240 114.430 115.700 -0.050 0.000 2.811 251 S HA 0.267 4.772 4.470 0.059 0.000 0.311 251 S C 1.192 175.763 174.600 -0.048 0.000 1.152 251 S CA -0.389 57.799 58.200 -0.020 0.000 0.864 251 S CB 1.282 64.487 63.200 0.009 0.000 1.226 251 S HN 0.159 nan 8.310 nan 0.000 0.541 252 S N -1.132 114.549 115.700 -0.033 0.000 2.442 252 S HA -0.033 4.472 4.470 0.059 0.000 0.236 252 S C 0.817 175.377 174.600 -0.066 0.000 1.007 252 S CA 0.613 58.786 58.200 -0.045 0.000 0.965 252 S CB -0.917 62.266 63.200 -0.028 0.000 0.773 252 S HN 1.094 nan 8.310 nan 0.000 0.504 253 C N 2.422 121.681 119.300 -0.068 0.000 3.362 253 C HA 0.686 5.182 4.460 0.059 0.000 0.276 253 C C 0.732 175.659 174.990 -0.106 0.000 1.102 253 C CA -0.733 58.231 59.018 -0.091 0.000 1.361 253 C CB -0.534 27.171 27.740 -0.058 0.000 1.822 253 C HN 0.585 nan 8.230 nan 0.000 0.538 254 G N 2.996 111.701 108.800 -0.157 0.000 2.441 254 G HA2 0.403 4.399 3.960 0.059 0.000 0.243 254 G HA3 0.403 4.399 3.960 0.059 0.000 0.243 254 G C 0.341 175.174 174.900 -0.112 0.000 1.281 254 G CA 0.027 45.034 45.100 -0.155 0.000 0.854 254 G HN 0.919 nan 8.290 nan 0.000 0.560 255 C N 1.038 120.242 119.300 -0.161 0.000 2.657 255 C HA 0.565 5.060 4.460 0.059 0.000 0.404 255 C C 1.270 176.209 174.990 -0.086 0.000 1.291 255 C CA -0.297 58.564 59.018 -0.260 0.000 2.218 255 C CB 0.337 27.586 27.740 -0.817 0.000 2.687 255 C HN 0.911 nan 8.230 nan 0.000 0.634 256 A N 1.971 124.752 122.820 -0.064 0.000 2.362 256 A HA 0.678 5.033 4.320 0.059 0.000 0.276 256 A C 0.430 178.000 177.584 -0.023 0.000 1.153 256 A CA 0.481 52.413 52.037 -0.174 0.000 0.813 256 A CB -0.323 18.458 19.000 -0.365 0.000 1.081 256 A HN 1.889 nan 8.150 nan 0.000 0.507 257 G N 0.448 109.269 108.800 0.034 0.000 2.326 257 G HA2 0.321 4.316 3.960 0.059 0.000 0.299 257 G HA3 0.321 4.316 3.960 0.059 0.000 0.299 257 G C -0.872 174.142 174.900 0.190 0.000 1.643 257 G CA -0.535 44.648 45.100 0.139 0.000 0.916 257 G HN 1.117 nan 8.290 nan 0.000 0.700 258 C N 2.217 121.570 119.300 0.087 0.000 2.285 258 C HA 0.498 4.994 4.460 0.059 0.000 0.335 258 C C 0.637 175.700 174.990 0.122 0.000 1.267 258 C CA -0.622 58.451 59.018 0.092 0.000 1.762 258 C CB -0.177 27.459 27.740 -0.173 0.000 2.365 258 C HN 0.669 nan 8.230 nan 0.000 0.527 259 F N 5.693 125.684 119.950 0.068 0.000 2.613 259 F HA 0.163 4.725 4.527 0.058 0.000 0.341 259 F C 1.095 176.928 175.800 0.056 0.000 1.288 259 F CA -0.328 57.690 58.000 0.030 0.000 1.103 259 F CB -0.195 38.806 39.000 0.002 0.000 1.423 259 F HN 0.730 nan 8.300 nan 0.000 0.651 260 N N 3.001 121.506 118.700 -0.325 0.000 2.184 260 N HA 0.114 4.889 4.740 0.059 0.000 0.206 260 N C 1.482 176.816 175.510 -0.294 0.000 1.151 260 N CA 0.504 53.391 53.050 -0.271 0.000 0.878 260 N CB -0.456 37.790 38.487 -0.402 0.000 1.014 260 N HN 0.350 nan 8.380 nan 0.000 0.512 261 A N 1.905 124.440 122.820 -0.474 0.000 1.903 261 A HA -0.118 4.238 4.320 0.059 0.000 0.219 261 A C -0.158 177.369 177.584 -0.094 0.000 1.191 261 A CA 1.746 53.650 52.037 -0.223 0.000 0.638 261 A CB -1.648 17.255 19.000 -0.162 0.000 0.823 261 A HN 0.353 nan 8.150 nan 0.000 0.451 262 P HA -0.062 nan 4.420 nan 0.000 0.221 262 P C 1.221 178.567 177.300 0.075 0.000 1.150 262 P CA 1.966 65.067 63.100 0.001 0.000 0.800 262 P CB -0.139 31.509 31.700 -0.088 0.000 0.787 263 T N -5.541 109.053 114.554 0.066 0.000 3.003 263 T HA 0.458 4.844 4.350 0.059 0.000 0.261 263 T C 1.733 176.534 174.700 0.169 0.000 1.003 263 T CA 0.380 62.560 62.100 0.133 0.000 0.917 263 T CB -0.502 68.457 68.868 0.151 0.000 1.084 263 T HN -0.064 nan 8.240 nan 0.000 0.522 264 A N 2.098 125.015 122.820 0.162 0.000 1.883 264 A HA 0.064 4.419 4.320 0.059 0.000 0.217 264 A C 2.188 179.937 177.584 0.276 0.000 1.186 264 A CA 1.622 53.745 52.037 0.143 0.000 0.624 264 A CB -0.996 18.115 19.000 0.185 0.000 0.822 264 A HN 0.421 nan 8.150 nan 0.000 0.444 265 L N 0.096 121.554 121.223 0.390 0.000 1.989 265 L HA -0.078 4.298 4.340 0.059 0.000 0.211 265 L C 2.527 179.597 176.870 0.334 0.000 1.071 265 L CA 2.455 57.570 54.840 0.457 0.000 0.749 265 L CB -1.206 41.005 42.059 0.254 0.000 0.890 265 L HN 0.344 nan 8.230 nan 0.000 0.431 266 G N -1.841 107.079 108.800 0.201 0.000 2.469 266 G HA2 -0.285 3.711 3.960 0.059 0.000 0.220 266 G HA3 -0.285 3.711 3.960 0.059 0.000 0.220 266 G C 1.592 176.570 174.900 0.129 0.000 1.136 266 G CA 1.050 46.233 45.100 0.139 0.000 0.759 266 G HN 0.499 nan 8.290 nan 0.000 0.562 267 S N -0.099 115.684 115.700 0.137 0.000 2.368 267 S HA -0.074 4.431 4.470 0.059 0.000 0.224 267 S C 2.034 176.670 174.600 0.060 0.000 1.029 267 S CA 1.047 59.286 58.200 0.065 0.000 0.988 267 S CB -0.446 62.768 63.200 0.024 0.000 0.838 267 S HN 0.549 nan 8.310 nan 0.000 0.462 268 Y N 1.771 122.186 120.300 0.192 0.000 2.224 268 Y HA -0.141 4.444 4.550 0.058 0.000 0.289 268 Y C 2.709 178.719 175.900 0.184 0.000 1.146 268 Y CA 0.685 58.966 58.100 0.301 0.000 1.182 268 Y CB -0.525 38.258 38.460 0.537 0.000 0.983 268 Y HN 0.276 nan 8.280 nan 0.000 0.524 269 A N -0.242 122.528 122.820 -0.084 0.000 1.883 269 A HA -0.226 4.129 4.320 0.059 0.000 0.217 269 A C 2.257 179.618 177.584 -0.372 0.000 1.186 269 A CA 2.373 53.844 52.037 -0.943 0.000 0.624 269 A CB -1.274 16.764 19.000 -1.602 0.000 0.822 269 A HN 0.403 nan 8.150 nan 0.000 0.444 270 T N -0.405 114.125 114.554 -0.040 0.000 2.746 270 T HA -0.122 4.263 4.350 0.059 0.000 0.267 270 T C 1.890 176.647 174.700 0.094 0.000 1.039 270 T CA 1.585 63.806 62.100 0.202 0.000 1.142 270 T CB -0.428 68.574 68.868 0.223 0.000 0.866 270 T HN 0.162 nan 8.240 nan 0.000 0.444 271 V N 0.738 120.688 119.914 0.059 0.000 2.261 271 V HA -0.138 4.018 4.120 0.059 0.000 0.246 271 V C 2.111 178.184 176.094 -0.035 0.000 1.047 271 V CA 1.707 63.998 62.300 -0.015 0.000 1.015 271 V CB -0.787 30.994 31.823 -0.070 0.000 0.642 271 V HN 0.406 nan 8.190 nan 0.000 0.446 272 F N 0.465 120.378 119.950 -0.062 0.000 2.126 272 F HA -0.207 4.355 4.527 0.059 0.000 0.299 272 F C 2.525 178.300 175.800 -0.042 0.000 1.096 272 F CA 2.117 60.089 58.000 -0.048 0.000 1.255 272 F CB -0.418 38.557 39.000 -0.042 0.000 0.997 272 F HN 0.213 nan 8.300 nan 0.000 0.479 273 E N 0.466 120.736 120.200 0.116 0.000 2.051 273 E HA -0.249 4.136 4.350 0.059 0.000 0.192 273 E C 2.044 178.692 176.600 0.079 0.000 0.991 273 E CA 1.503 57.967 56.400 0.107 0.000 0.799 273 E CB -0.143 29.665 29.700 0.181 0.000 0.748 273 E HN 0.485 nan 8.360 nan 0.000 0.449 274 E N -0.528 119.706 120.200 0.058 0.000 2.130 274 E HA -0.183 4.203 4.350 0.059 0.000 0.196 274 E C 1.551 178.156 176.600 0.008 0.000 0.998 274 E CA 1.139 57.554 56.400 0.025 0.000 0.806 274 E CB 0.055 29.757 29.700 0.003 0.000 0.738 274 E HN 0.302 nan 8.360 nan 0.000 0.459 275 M N 0.567 120.163 119.600 -0.007 0.000 2.505 275 M HA 0.057 4.572 4.480 0.059 0.000 0.230 275 M C -0.200 176.115 176.300 0.026 0.000 1.153 275 M CA 0.203 55.492 55.300 -0.018 0.000 0.997 275 M CB -0.270 32.276 32.600 -0.091 0.000 1.606 275 M HN 0.012 nan 8.290 nan 0.000 0.481 276 N N 0.974 119.702 118.700 0.047 0.000 2.727 276 N HA -0.183 4.593 4.740 0.059 0.000 0.249 276 N C 0.171 175.730 175.510 0.081 0.000 1.048 276 N CA 0.932 54.017 53.050 0.058 0.000 0.714 276 N CB -1.326 37.188 38.487 0.044 0.000 0.959 276 N HN 0.521 nan 8.380 nan 0.000 0.544 277 A N -0.539 122.358 122.820 0.127 0.000 2.594 277 A HA 0.375 4.731 4.320 0.059 0.000 0.292 277 A C 1.474 179.225 177.584 0.278 0.000 1.026 277 A CA -0.435 51.727 52.037 0.209 0.000 0.983 277 A CB 0.217 19.386 19.000 0.282 0.000 1.233 277 A HN 0.209 nan 8.150 nan 0.000 0.519 278 L N 0.229 121.547 121.223 0.159 0.000 2.261 278 L HA -0.236 4.139 4.340 0.059 0.000 0.216 278 L C 2.968 179.881 176.870 0.073 0.000 1.114 278 L CA 1.523 56.430 54.840 0.112 0.000 0.777 278 L CB -0.146 41.932 42.059 0.031 0.000 0.910 278 L HN 0.758 nan 8.230 nan 0.000 0.440 279 Q N -0.658 119.119 119.800 -0.037 0.000 2.291 279 Q HA -0.214 4.161 4.340 0.059 0.000 0.205 279 Q C 1.103 177.008 176.000 -0.158 0.000 0.970 279 Q CA 1.451 57.162 55.803 -0.154 0.000 0.876 279 Q CB -0.333 28.230 28.738 -0.292 0.000 0.935 279 Q HN 0.585 nan 8.270 nan 0.000 0.455 280 H N -1.032 118.143 119.070 0.175 0.000 2.622 280 H HA 0.119 4.710 4.556 0.059 0.000 0.269 280 H C 1.208 176.548 175.328 0.019 0.000 0.977 280 H CA -0.133 56.025 56.048 0.183 0.000 1.179 280 H CB -0.114 29.841 29.762 0.321 0.000 1.458 280 H HN 0.226 nan 8.280 nan 0.000 0.531 281 F N 2.430 122.212 119.950 -0.280 0.000 2.075 281 F HA -0.151 4.411 4.527 0.059 0.000 0.297 281 F C 2.438 178.034 175.800 -0.341 0.000 1.113 281 F CA 1.762 59.270 58.000 -0.820 0.000 1.218 281 F CB -0.033 38.568 39.000 -0.665 0.000 0.984 281 F HN 0.091 nan 8.300 nan 0.000 0.472 282 E N 0.128 120.165 120.200 -0.272 0.000 2.085 282 E HA -0.243 4.143 4.350 0.059 0.000 0.194 282 E C 2.269 178.758 176.600 -0.186 0.000 0.994 282 E CA 1.191 57.422 56.400 -0.281 0.000 0.801 282 E CB -0.380 29.274 29.700 -0.077 0.000 0.743 282 E HN 0.478 nan 8.360 nan 0.000 0.453 283 A N 0.663 123.454 122.820 -0.048 0.000 1.902 283 A HA -0.191 4.165 4.320 0.059 0.000 0.217 283 A C 2.010 179.608 177.584 0.024 0.000 1.181 283 A CA 1.371 53.416 52.037 0.012 0.000 0.623 283 A CB -0.989 18.066 19.000 0.092 0.000 0.818 283 A HN 0.517 nan 8.150 nan 0.000 0.443 284 F N 0.624 120.514 119.950 -0.099 0.000 2.063 284 F HA -0.312 4.250 4.527 0.059 0.000 0.298 284 F C 2.363 178.098 175.800 -0.109 0.000 1.109 284 F CA 2.181 60.144 58.000 -0.061 0.000 1.212 284 F CB -0.522 38.445 39.000 -0.055 0.000 0.973 284 F HN 0.307 nan 8.300 nan 0.000 0.480 285 C N -0.965 118.206 119.300 -0.215 0.000 2.485 285 C HA 0.095 4.591 4.460 0.059 0.000 0.277 285 C C 2.203 177.130 174.990 -0.105 0.000 1.376 285 C CA 1.162 60.029 59.018 -0.251 0.000 1.759 285 C CB -0.835 26.647 27.740 -0.430 0.000 1.970 285 C HN 0.550 nan 8.230 nan 0.000 0.509 286 S N -1.458 114.180 115.700 -0.103 0.000 2.820 286 S HA 0.189 4.695 4.470 0.059 0.000 0.265 286 S C 0.882 175.456 174.600 -0.044 0.000 1.043 286 S CA 0.025 58.190 58.200 -0.058 0.000 1.245 286 S CB 0.592 63.716 63.200 -0.126 0.000 1.187 286 S HN 0.337 nan 8.310 nan 0.000 0.673 287 V N 1.285 121.162 119.914 -0.062 0.000 3.102 287 V HA 0.131 4.286 4.120 0.059 0.000 0.225 287 V C 1.502 177.515 176.094 -0.136 0.000 1.301 287 V CA 0.329 62.584 62.300 -0.074 0.000 1.308 287 V CB -0.377 31.420 31.823 -0.044 0.000 1.129 287 V HN 0.220 nan 8.190 nan 0.000 0.502 288 N N 1.853 120.469 118.700 -0.140 0.000 2.120 288 N HA -0.098 4.677 4.740 0.059 0.000 0.188 288 N C 1.798 176.976 175.510 -0.552 0.000 1.024 288 N CA 1.782 54.730 53.050 -0.170 0.000 0.852 288 N CB -0.632 37.867 38.487 0.019 0.000 1.003 288 N HN 0.506 nan 8.380 nan 0.000 0.424 289 G N 1.790 109.986 108.800 -1.007 0.000 2.453 289 G HA2 -0.156 3.840 3.960 0.059 0.000 0.215 289 G HA3 -0.156 3.840 3.960 0.059 0.000 0.215 289 G C -0.750 173.342 174.900 -1.345 0.000 1.201 289 G CA 0.599 44.375 45.100 -2.206 0.000 0.784 289 G HN 0.317 nan 8.290 nan 0.000 0.545 290 P HA -0.147 nan 4.420 nan 0.000 0.216 290 P C 1.828 178.994 177.300 -0.224 0.000 1.153 290 P CA 1.612 64.554 63.100 -0.264 0.000 0.858 290 P CB -0.050 31.617 31.700 -0.055 0.000 0.789 291 Q N -1.701 117.960 119.800 -0.232 0.000 2.020 291 Q HA -0.200 4.175 4.340 0.059 0.000 0.202 291 Q C 2.016 177.930 176.000 -0.144 0.000 0.982 291 Q CA 1.458 57.171 55.803 -0.151 0.000 0.838 291 Q CB -0.664 28.005 28.738 -0.115 0.000 0.899 291 Q HN 0.117 nan 8.270 nan 0.000 0.423 292 F N -0.374 119.373 119.950 -0.338 0.000 2.134 292 F HA -0.209 4.353 4.527 0.058 0.000 0.299 292 F C 1.325 176.948 175.800 -0.295 0.000 1.097 292 F CA 1.364 59.187 58.000 -0.295 0.000 1.264 292 F CB -0.124 38.700 39.000 -0.293 0.000 1.001 292 F HN 0.147 nan 8.300 nan 0.000 0.479 293 Y N 0.350 120.441 120.300 -0.348 0.000 2.529 293 Y HA 0.207 4.792 4.550 0.058 0.000 0.290 293 Y C 1.804 177.592 175.900 -0.186 0.000 1.177 293 Y CA 0.536 58.479 58.100 -0.262 0.000 1.305 293 Y CB -0.460 37.843 38.460 -0.262 0.000 1.047 293 Y HN 0.166 nan 8.280 nan 0.000 0.522 294 G N 0.960 109.713 108.800 -0.078 0.000 2.246 294 G HA2 -0.279 3.717 3.960 0.059 0.000 0.273 294 G HA3 -0.279 3.717 3.960 0.059 0.000 0.273 294 G C -0.335 174.555 174.900 -0.016 0.000 1.055 294 G CA 0.200 45.264 45.100 -0.060 0.000 0.851 294 G HN 0.287 nan 8.290 nan 0.000 0.500 295 L N 0.217 121.437 121.223 -0.005 0.000 2.333 295 L HA 0.615 4.991 4.340 0.059 0.000 0.269 295 L C -1.676 175.186 176.870 -0.012 0.000 1.010 295 L CA -2.593 52.252 54.840 0.009 0.000 0.818 295 L CB 2.087 44.186 42.059 0.066 0.000 1.306 295 L HN -0.055 nan 8.230 nan 0.000 0.430 296 P HA 0.084 nan 4.420 nan 0.000 0.272 296 P C -0.550 176.734 177.300 -0.026 0.000 1.223 296 P CA -0.280 62.803 63.100 -0.028 0.000 0.784 296 P CB 1.020 32.700 31.700 -0.034 0.000 0.923 297 V N -0.103 119.787 119.914 -0.039 0.000 2.924 297 V HA 0.240 4.396 4.120 0.059 0.000 0.305 297 V C 0.496 176.539 176.094 -0.085 0.000 1.073 297 V CA -0.717 61.551 62.300 -0.054 0.000 1.098 297 V CB -0.235 31.550 31.823 -0.064 0.000 1.000 297 V HN 0.396 nan 8.190 nan 0.000 0.484 298 N N 2.916 121.543 118.700 -0.121 0.000 2.415 298 N HA 0.170 4.946 4.740 0.059 0.000 0.248 298 N C -0.033 175.333 175.510 -0.240 0.000 1.271 298 N CA 0.361 53.313 53.050 -0.164 0.000 0.913 298 N CB 0.835 39.212 38.487 -0.183 0.000 1.129 298 N HN 1.014 nan 8.380 nan 0.000 0.444 299 D N -2.873 117.399 120.400 -0.214 0.000 2.571 299 D HA 0.042 4.717 4.640 0.059 0.000 0.239 299 D C 0.063 176.238 176.300 -0.209 0.000 1.267 299 D CA -0.402 53.466 54.000 -0.220 0.000 0.823 299 D CB -0.360 40.406 40.800 -0.056 0.000 1.056 299 D HN 0.413 nan 8.370 nan 0.000 0.494 300 T N -2.870 111.514 114.554 -0.283 0.000 2.948 300 T HA 0.725 5.111 4.350 0.059 0.000 0.285 300 T C -0.433 174.005 174.700 -0.436 0.000 1.019 300 T CA -0.745 61.259 62.100 -0.160 0.000 1.013 300 T CB 1.318 70.152 68.868 -0.057 0.000 1.117 300 T HN -0.065 nan 8.240 nan 0.000 0.533 301 F N 0.171 120.104 119.950 -0.028 0.000 2.576 301 F HA 0.696 5.259 4.527 0.060 0.000 0.313 301 F C 0.122 175.901 175.800 -0.034 0.000 1.078 301 F CA -1.302 56.680 58.000 -0.030 0.000 0.921 301 F CB 1.902 40.891 39.000 -0.018 0.000 1.232 301 F HN 0.755 nan 8.300 nan 0.000 0.459 302 I N -1.675 118.971 120.570 0.125 0.000 3.170 302 I HA 0.762 4.967 4.170 0.059 0.000 0.312 302 I C -1.357 174.820 176.117 0.101 0.000 1.085 302 I CA -0.906 60.437 61.300 0.073 0.000 0.999 302 I CB 2.480 40.474 38.000 -0.011 0.000 1.233 302 I HN 0.490 nan 8.210 nan 0.000 0.467 303 E N 1.408 121.655 120.200 0.079 0.000 2.293 303 E HA 0.577 4.962 4.350 0.059 0.000 0.270 303 E C -1.789 174.875 176.600 0.106 0.000 0.879 303 E CA -0.799 55.658 56.400 0.095 0.000 0.756 303 E CB 2.965 32.717 29.700 0.088 0.000 1.208 303 E HN 0.359 nan 8.360 nan 0.000 0.428 304 L N 2.560 123.864 121.223 0.135 0.000 2.296 304 L HA 0.384 4.759 4.340 0.059 0.000 0.286 304 L C -0.525 176.562 176.870 0.363 0.000 1.023 304 L CA -0.779 54.190 54.840 0.214 0.000 0.812 304 L CB 1.472 43.573 42.059 0.070 0.000 1.223 304 L HN 0.317 nan 8.230 nan 0.000 0.421 305 V N 1.108 121.227 119.914 0.341 0.000 2.513 305 V HA 0.582 4.738 4.120 0.059 0.000 0.299 305 V C 0.287 176.470 176.094 0.148 0.000 1.035 305 V CA -1.063 61.385 62.300 0.247 0.000 0.889 305 V CB 1.495 33.389 31.823 0.118 0.000 0.988 305 V HN 0.700 nan 8.190 nan 0.000 0.440 306 R N 3.145 123.589 120.500 -0.093 0.000 2.498 306 R HA 0.264 4.639 4.340 0.059 0.000 0.334 306 R C -0.024 176.124 176.300 -0.253 0.000 1.106 306 R CA 0.614 56.431 56.100 -0.472 0.000 0.995 306 R CB -0.205 29.795 30.300 -0.500 0.000 0.989 306 R HN 0.960 nan 8.270 nan 0.000 0.455 307 E N 3.005 123.077 120.200 -0.213 0.000 2.367 307 E HA -0.005 4.380 4.350 0.059 0.000 0.292 307 E C -1.403 175.144 176.600 -0.089 0.000 0.900 307 E CA -0.526 55.811 56.400 -0.104 0.000 0.807 307 E CB 0.953 30.636 29.700 -0.029 0.000 1.337 307 E HN 0.496 nan 8.360 nan 0.000 0.394 308 E N 3.571 123.716 120.200 -0.092 0.000 2.905 308 E HA -0.158 4.227 4.350 0.059 0.000 0.240 308 E C -0.543 176.044 176.600 -0.022 0.000 0.990 308 E CA 0.866 57.230 56.400 -0.060 0.000 0.954 308 E CB 0.537 30.206 29.700 -0.053 0.000 0.908 308 E HN 0.388 nan 8.360 nan 0.000 0.532 309 Q N 2.673 122.472 119.800 -0.002 0.000 2.241 309 Q HA 0.222 4.598 4.340 0.059 0.000 0.262 309 Q C -0.812 175.197 176.000 0.016 0.000 1.014 309 Q CA -0.744 55.071 55.803 0.020 0.000 0.885 309 Q CB 1.830 30.597 28.738 0.047 0.000 1.311 309 Q HN 0.562 nan 8.270 nan 0.000 0.461 310 Q N 1.546 121.360 119.800 0.022 0.000 2.316 310 Q HA 0.368 4.744 4.340 0.059 0.000 0.264 310 Q C -1.448 174.569 176.000 0.028 0.000 0.987 310 Q CA -0.504 55.310 55.803 0.018 0.000 0.852 310 Q CB 1.810 30.558 28.738 0.016 0.000 1.287 310 Q HN 0.442 nan 8.270 nan 0.000 0.448 311 V N 2.608 122.532 119.914 0.017 0.000 2.546 311 V HA 0.371 4.527 4.120 0.059 0.000 0.284 311 V C 0.409 176.518 176.094 0.025 0.000 1.050 311 V CA -0.617 61.697 62.300 0.024 0.000 0.981 311 V CB 1.042 32.864 31.823 -0.003 0.000 0.990 311 V HN 0.912 nan 8.190 nan 0.000 0.474 312 A N 3.755 126.603 122.820 0.047 0.000 2.565 312 A HA 0.094 4.449 4.320 0.059 0.000 0.237 312 A C 1.264 178.862 177.584 0.025 0.000 1.053 312 A CA 0.028 52.094 52.037 0.049 0.000 0.755 312 A CB 0.006 19.054 19.000 0.080 0.000 0.980 312 A HN 0.936 nan 8.150 nan 0.000 0.506 313 E N 0.558 120.770 120.200 0.020 0.000 2.150 313 E HA -0.057 4.329 4.350 0.059 0.000 0.193 313 E C 0.696 177.297 176.600 0.003 0.000 0.985 313 E CA 1.496 57.899 56.400 0.006 0.000 0.814 313 E CB -0.034 29.674 29.700 0.013 0.000 0.752 313 E HN 0.856 nan 8.360 nan 0.000 0.466 314 S N -0.889 114.824 115.700 0.020 0.000 2.615 314 S HA 0.606 5.112 4.470 0.059 0.000 0.269 314 S C -0.814 173.809 174.600 0.039 0.000 1.161 314 S CA -0.948 57.264 58.200 0.021 0.000 0.817 314 S CB 1.456 64.669 63.200 0.022 0.000 1.131 314 S HN 0.013 nan 8.310 nan 0.000 0.467 315 I N 1.080 121.667 120.570 0.029 0.000 2.545 315 I HA 0.684 4.889 4.170 0.059 0.000 0.292 315 I C 0.327 176.457 176.117 0.023 0.000 1.040 315 I CA -0.909 60.418 61.300 0.044 0.000 1.068 315 I CB 2.032 40.053 38.000 0.036 0.000 1.251 315 I HN 1.010 nan 8.210 nan 0.000 0.424 316 A N 6.259 129.104 122.820 0.042 0.000 2.407 316 A HA 0.725 5.081 4.320 0.059 0.000 0.248 316 A C -0.783 176.812 177.584 0.019 0.000 1.082 316 A CA 0.103 52.159 52.037 0.032 0.000 0.785 316 A CB 0.316 19.339 19.000 0.039 0.000 1.020 316 A HN 0.572 nan 8.150 nan 0.000 0.489 317 L N 0.362 121.593 121.223 0.014 0.000 2.350 317 L HA 0.424 4.800 4.340 0.059 0.000 0.260 317 L C 1.628 178.511 176.870 0.021 0.000 1.015 317 L CA -0.109 54.737 54.840 0.012 0.000 0.821 317 L CB 1.744 43.801 42.059 -0.004 0.000 1.370 317 L HN 0.914 nan 8.230 nan 0.000 0.416 318 T N -0.104 114.463 114.554 0.021 0.000 2.802 318 T HA -0.284 4.101 4.350 0.059 0.000 0.240 318 T C 0.329 175.043 174.700 0.024 0.000 1.158 318 T CA 2.350 64.463 62.100 0.022 0.000 1.120 318 T CB -0.291 68.589 68.868 0.021 0.000 0.809 318 T HN 0.661 nan 8.240 nan 0.000 0.494 319 D N -0.760 119.658 120.400 0.031 0.000 2.602 319 D HA 0.343 5.018 4.640 0.059 0.000 0.236 319 D C -0.863 175.469 176.300 0.053 0.000 1.209 319 D CA 0.305 54.326 54.000 0.035 0.000 0.831 319 D CB 1.872 42.690 40.800 0.029 0.000 1.478 319 D HN 0.312 nan 8.370 nan 0.000 0.438 320 D N 0.076 120.510 120.400 0.056 0.000 3.815 320 D HA -0.236 4.440 4.640 0.059 0.000 0.271 320 D C -0.787 175.545 176.300 0.054 0.000 2.116 320 D CA 1.349 55.392 54.000 0.072 0.000 1.090 320 D CB -1.273 39.606 40.800 0.131 0.000 0.945 320 D HN 0.448 nan 8.370 nan 0.000 1.119 321 T N -3.228 111.358 114.554 0.053 0.000 2.907 321 T HA 0.655 5.041 4.350 0.059 0.000 0.290 321 T C -0.063 174.639 174.700 0.005 0.000 1.066 321 T CA -1.102 61.014 62.100 0.027 0.000 1.012 321 T CB 1.548 70.436 68.868 0.033 0.000 1.184 321 T HN 0.647 nan 8.240 nan 0.000 0.522 322 L N 1.811 123.015 121.223 -0.030 0.000 2.325 322 L HA 0.659 5.034 4.340 0.059 0.000 0.281 322 L C -1.220 175.630 176.870 -0.033 0.000 1.004 322 L CA -1.093 53.700 54.840 -0.079 0.000 0.823 322 L CB 1.602 43.522 42.059 -0.231 0.000 1.236 322 L HN 0.602 nan 8.230 nan 0.000 0.415 323 V N 6.874 126.783 119.914 -0.008 0.000 2.318 323 V HA 0.322 4.477 4.120 0.059 0.000 0.271 323 V C -1.863 174.208 176.094 -0.038 0.000 1.030 323 V CA -1.429 60.828 62.300 -0.072 0.000 0.844 323 V CB 1.021 32.725 31.823 -0.198 0.000 1.015 323 V HN 0.650 nan 8.190 nan 0.000 0.460 324 P HA 0.083 nan 4.420 nan 0.000 0.272 324 P C -0.262 177.092 177.300 0.090 0.000 1.230 324 P CA -0.459 62.754 63.100 0.188 0.000 0.788 324 P CB 0.638 32.417 31.700 0.131 0.000 0.949 325 F N 3.609 123.552 119.950 -0.013 0.000 2.623 325 F HA -0.005 4.558 4.527 0.061 0.000 0.383 325 F C 1.234 177.027 175.800 -0.011 0.000 1.077 325 F CA 0.350 58.346 58.000 -0.007 0.000 1.268 325 F CB -0.546 38.444 39.000 -0.015 0.000 1.053 325 F HN 0.259 nan 8.300 nan 0.000 0.571 326 L N 4.016 124.954 121.223 -0.474 0.000 3.898 326 L HA -0.250 4.125 4.340 0.059 0.000 0.407 326 L C 0.559 177.328 176.870 -0.168 0.000 1.207 326 L CA 0.102 54.711 54.840 -0.384 0.000 0.931 326 L CB -2.447 39.346 42.059 -0.443 0.000 2.014 326 L HN 0.853 nan 8.230 nan 0.000 0.858 327 A N 0.345 123.086 122.820 -0.131 0.000 2.540 327 A HA 0.424 4.779 4.320 0.059 0.000 0.239 327 A C 1.682 179.231 177.584 -0.059 0.000 1.061 327 A CA 1.154 53.141 52.037 -0.084 0.000 0.758 327 A CB 0.307 19.235 19.000 -0.120 0.000 0.991 327 A HN 1.566 nan 8.150 nan 0.000 0.502 328 G N 1.561 110.343 108.800 -0.031 0.000 2.220 328 G HA2 -0.257 3.739 3.960 0.059 0.000 0.269 328 G HA3 -0.257 3.739 3.960 0.059 0.000 0.269 328 G C 0.144 175.032 174.900 -0.021 0.000 0.977 328 G CA 0.955 46.044 45.100 -0.018 0.000 0.634 328 G HN 0.915 nan 8.290 nan 0.000 0.539 329 E N -0.108 120.070 120.200 -0.037 0.000 2.280 329 E HA 0.567 4.953 4.350 0.059 0.000 0.261 329 E C -0.383 176.202 176.600 -0.024 0.000 1.088 329 E CA -0.358 56.021 56.400 -0.036 0.000 0.915 329 E CB 0.852 30.516 29.700 -0.060 0.000 1.141 329 E HN 0.067 nan 8.360 nan 0.000 0.433 330 T N 1.256 115.798 114.554 -0.020 0.000 2.771 330 T HA 0.376 4.761 4.350 0.059 0.000 0.281 330 T C -0.335 174.357 174.700 -0.012 0.000 0.982 330 T CA -0.646 61.446 62.100 -0.013 0.000 0.978 330 T CB 0.780 69.639 68.868 -0.015 0.000 0.930 330 T HN 0.342 nan 8.240 nan 0.000 0.447 331 V N 2.550 122.465 119.914 0.001 0.000 3.096 331 V HA 0.644 4.799 4.120 0.059 0.000 0.319 331 V C 0.690 176.789 176.094 0.008 0.000 1.103 331 V CA -0.945 61.368 62.300 0.022 0.000 1.016 331 V CB 1.979 33.837 31.823 0.060 0.000 1.090 331 V HN 0.779 nan 8.190 nan 0.000 0.449 332 R N 0.343 120.851 120.500 0.014 0.000 2.237 332 R HA 0.279 4.655 4.340 0.059 0.000 0.195 332 R C -0.658 175.441 176.300 -0.336 0.000 0.956 332 R CA 0.462 56.446 56.100 -0.193 0.000 1.029 332 R CB 0.359 30.491 30.300 -0.280 0.000 0.972 332 R HN 0.740 nan 8.270 nan 0.000 0.493 333 W N -0.114 121.189 121.300 0.004 0.000 2.761 333 W HA 0.447 5.143 4.660 0.059 0.000 0.340 333 W C -0.456 176.077 176.519 0.023 0.000 1.072 333 W CA -0.513 56.838 57.345 0.011 0.000 1.215 333 W CB 1.748 31.215 29.460 0.011 0.000 1.420 333 W HN -0.292 nan 8.180 nan 0.000 0.519 334 S N 0.774 116.631 115.700 0.262 0.000 2.542 334 S HA 0.566 5.072 4.470 0.059 0.000 0.293 334 S C -0.968 173.728 174.600 0.161 0.000 1.089 334 S CA -0.858 57.443 58.200 0.167 0.000 0.961 334 S CB 1.639 64.898 63.200 0.098 0.000 1.062 334 S HN 0.191 nan 8.310 nan 0.000 0.483 335 V N 3.321 123.301 119.914 0.110 0.000 2.389 335 V HA 0.312 4.468 4.120 0.059 0.000 0.264 335 V C 0.424 176.550 176.094 0.052 0.000 1.049 335 V CA -0.259 62.085 62.300 0.074 0.000 0.932 335 V CB 0.428 32.268 31.823 0.029 0.000 1.011 335 V HN 0.816 nan 8.190 nan 0.000 0.475 336 K N 0.000 120.435 120.400 0.059 0.000 2.780 336 K HA 0.000 4.356 4.320 0.059 0.000 0.191 336 K CA 0.000 56.315 56.287 0.046 0.000 0.838 336 K CB 0.000 32.535 32.500 0.058 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543