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 2psh_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKVYDPEQRK RMITGPQWWA RCAQMNVLDS FINYYDSEKH AENAVIFLHG DATA SEQUENCE NATSSYLWRH VVPHIEPVAR CIIPDLIGMG KSGKSGNGSY RLLDHYKYLT DATA SEQUENCE AWFELLNLPK KIIFVGHDWG AALAFHYAYE HQDRIKAIVH MESVVDVIES DATA SEQUENCE WXXXXXXXXX XALIKSEEGE KMVLENNFFV ETVLPSKIMR KLEPEEFAAY DATA SEQUENCE LEPFKEKGEV RRPTLSWPRE IPLVKGGKPD VVQIVRNYNA YLRASDDLPK DATA SEQUENCE LFIESDPGFF SNAIVEGAKK FPNTAFVKVK GLHFLQEDAP DEMGKYIKSF DATA SEQUENCE VERVLKNE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.561 174.600 -0.064 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 3 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 4 K N 2.530 122.875 120.400 -0.093 0.000 2.174 4 K HA 0.641 4.963 4.320 0.002 0.000 0.275 4 K C -0.126 176.366 176.600 -0.180 0.000 1.015 4 K CA -0.688 55.527 56.287 -0.120 0.000 0.933 4 K CB 1.412 33.834 32.500 -0.130 0.000 1.025 4 K HN 0.506 nan 8.250 nan 0.000 0.463 5 V N -0.188 119.626 119.914 -0.166 0.000 2.914 5 V HA 0.427 4.548 4.120 0.002 0.000 0.314 5 V C -0.813 175.172 176.094 -0.182 0.000 1.084 5 V CA -1.199 60.986 62.300 -0.191 0.000 0.963 5 V CB 0.728 32.510 31.823 -0.069 0.000 1.025 5 V HN 0.539 nan 8.190 nan 0.000 0.432 6 Y N 1.035 121.325 120.300 -0.016 0.000 2.578 6 Y HA 0.275 4.826 4.550 0.002 0.000 0.339 6 Y C 0.939 176.828 175.900 -0.018 0.000 1.231 6 Y CA 0.410 58.500 58.100 -0.016 0.000 1.461 6 Y CB 0.148 38.599 38.460 -0.014 0.000 1.323 6 Y HN 0.838 nan 8.280 nan 0.000 0.590 7 D N 4.857 125.342 120.400 0.141 0.000 2.358 7 D HA 0.054 4.696 4.640 0.002 0.000 0.258 7 D C -1.638 174.697 176.300 0.059 0.000 1.223 7 D CA -1.991 52.047 54.000 0.063 0.000 0.886 7 D CB 1.156 41.969 40.800 0.021 0.000 1.120 7 D HN 0.285 nan 8.370 nan 0.000 0.482 8 P HA -0.052 nan 4.420 nan 0.000 0.226 8 P C 0.491 177.789 177.300 -0.004 0.000 1.153 8 P CA 0.616 63.730 63.100 0.024 0.000 0.777 8 P CB 0.560 32.273 31.700 0.022 0.000 0.794 9 E N -0.409 119.784 120.200 -0.011 0.000 2.479 9 E HA -0.027 4.325 4.350 0.002 0.000 0.193 9 E C 1.780 178.355 176.600 -0.042 0.000 1.049 9 E CA 0.238 56.622 56.400 -0.026 0.000 0.870 9 E CB 0.181 29.863 29.700 -0.029 0.000 0.944 9 E HN 0.247 nan 8.360 nan 0.000 0.492 10 Q N 1.298 121.075 119.800 -0.039 0.000 2.212 10 Q HA -0.017 4.324 4.340 0.002 0.000 0.199 10 Q C 2.035 178.006 176.000 -0.050 0.000 0.950 10 Q CA 1.061 56.828 55.803 -0.060 0.000 0.863 10 Q CB 0.017 28.730 28.738 -0.042 0.000 0.944 10 Q HN 0.109 nan 8.270 nan 0.000 0.465 11 R N 0.568 121.042 120.500 -0.043 0.000 2.120 11 R HA -0.147 4.194 4.340 0.002 0.000 0.234 11 R C 1.901 178.181 176.300 -0.033 0.000 1.123 11 R CA 1.759 57.833 56.100 -0.043 0.000 0.975 11 R CB -0.152 30.109 30.300 -0.066 0.000 0.866 11 R HN 0.352 nan 8.270 nan 0.000 0.446 12 K N 0.534 120.914 120.400 -0.033 0.000 2.283 12 K HA -0.173 4.148 4.320 0.002 0.000 0.202 12 K C 1.651 178.241 176.600 -0.017 0.000 1.048 12 K CA 1.626 57.898 56.287 -0.025 0.000 0.948 12 K CB -0.105 32.380 32.500 -0.025 0.000 0.742 12 K HN 0.303 nan 8.250 nan 0.000 0.458 13 R N 0.396 120.883 120.500 -0.022 0.000 2.437 13 R HA 0.268 4.609 4.340 0.002 0.000 0.257 13 R C 0.467 176.805 176.300 0.063 0.000 0.927 13 R CA -0.435 55.667 56.100 0.004 0.000 1.078 13 R CB -0.132 30.149 30.300 -0.033 0.000 1.161 13 R HN 0.084 nan 8.270 nan 0.000 0.529 14 M N 2.174 121.794 119.600 0.035 0.000 2.240 14 M HA 0.063 4.544 4.480 0.002 0.000 0.346 14 M C -0.840 175.485 176.300 0.041 0.000 1.236 14 M CA 0.865 56.202 55.300 0.061 0.000 0.986 14 M CB 0.515 33.126 32.600 0.019 0.000 1.786 14 M HN 0.201 nan 8.290 nan 0.000 0.457 15 I N 5.486 126.059 120.570 0.005 0.000 2.355 15 I HA 0.257 4.429 4.170 0.002 0.000 0.288 15 I C 0.507 176.615 176.117 -0.015 0.000 0.999 15 I CA -0.724 60.541 61.300 -0.058 0.000 1.163 15 I CB 1.637 39.519 38.000 -0.196 0.000 1.316 15 I HN 0.744 nan 8.210 nan 0.000 0.454 16 T N 1.867 116.409 114.554 -0.020 0.000 2.788 16 T HA 0.246 4.597 4.350 0.002 0.000 0.287 16 T C 1.420 175.998 174.700 -0.204 0.000 1.007 16 T CA -0.045 62.008 62.100 -0.078 0.000 1.005 16 T CB 1.463 70.274 68.868 -0.095 0.000 1.012 16 T HN 0.669 nan 8.240 nan 0.000 0.530 17 G N 1.085 109.539 108.800 -0.576 0.000 2.511 17 G HA2 -0.084 3.877 3.960 0.002 0.000 0.216 17 G HA3 -0.084 3.877 3.960 0.002 0.000 0.216 17 G C -0.841 173.379 174.900 -1.134 0.000 1.218 17 G CA 0.705 44.967 45.100 -1.397 0.000 0.788 17 G HN 0.654 nan 8.290 nan 0.000 0.560 18 P HA -0.149 nan 4.420 nan 0.000 0.216 18 P C 1.933 179.233 177.300 0.000 0.000 1.154 18 P CA 1.552 64.677 63.100 0.041 0.000 0.865 18 P CB -0.083 31.655 31.700 0.063 0.000 0.789 19 Q N -2.237 117.526 119.800 -0.061 0.000 2.079 19 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 19 Q C 2.144 178.152 176.000 0.015 0.000 0.974 19 Q CA 1.211 57.007 55.803 -0.012 0.000 0.840 19 Q CB -0.612 28.122 28.738 -0.007 0.000 0.898 19 Q HN 0.436 nan 8.270 nan 0.000 0.430 20 W N 0.080 121.232 121.300 -0.247 0.000 2.379 20 W HA -0.190 4.471 4.660 0.002 0.000 0.307 20 W C 1.009 177.490 176.519 -0.063 0.000 1.200 20 W CA 0.756 57.965 57.345 -0.227 0.000 1.297 20 W CB -0.155 29.131 29.460 -0.290 0.000 1.140 20 W HN 0.292 nan 8.180 nan 0.000 0.507 21 W N 0.552 121.865 121.300 0.022 0.000 2.392 21 W HA -0.089 4.573 4.660 0.002 0.000 0.279 21 W C 2.564 179.005 176.519 -0.131 0.000 1.225 21 W CA 1.502 58.794 57.345 -0.088 0.000 1.233 21 W CB -1.749 27.708 29.460 -0.006 0.000 1.122 21 W HN 0.007 nan 8.180 nan 0.000 0.561 22 A N 0.481 123.354 122.820 0.088 0.000 2.066 22 A HA -0.110 4.211 4.320 0.002 0.000 0.218 22 A C 2.049 179.600 177.584 -0.054 0.000 1.157 22 A CA 1.004 53.052 52.037 0.018 0.000 0.670 22 A CB -0.526 18.486 19.000 0.020 0.000 0.804 22 A HN 0.270 nan 8.150 nan 0.000 0.453 23 R N -1.597 118.822 120.500 -0.135 0.000 2.300 23 R HA 0.150 4.491 4.340 0.002 0.000 0.199 23 R C -0.136 176.060 176.300 -0.174 0.000 0.920 23 R CA -0.107 55.901 56.100 -0.152 0.000 1.046 23 R CB -0.174 30.001 30.300 -0.209 0.000 0.984 23 R HN 0.457 nan 8.270 nan 0.000 0.493 24 C N 0.693 119.859 119.300 -0.224 0.000 2.382 24 C HA 0.752 5.213 4.460 0.002 0.000 0.363 24 C C 0.798 175.642 174.990 -0.242 0.000 1.213 24 C CA -0.812 58.065 59.018 -0.236 0.000 2.363 24 C CB 1.262 28.908 27.740 -0.157 0.000 2.397 24 C HN 0.451 nan 8.230 nan 0.000 0.573 25 A N 1.412 123.968 122.820 -0.440 0.000 2.346 25 A HA 0.817 5.138 4.320 0.002 0.000 0.313 25 A C -1.230 176.214 177.584 -0.233 0.000 1.140 25 A CA -0.431 51.383 52.037 -0.371 0.000 0.826 25 A CB 0.918 19.645 19.000 -0.455 0.000 1.332 25 A HN 0.829 nan 8.150 nan 0.000 0.457 26 Q N -0.113 119.701 119.800 0.024 0.000 2.365 26 Q HA 0.711 5.053 4.340 0.002 0.000 0.269 26 Q C -0.877 175.335 176.000 0.353 0.000 1.061 26 Q CA 0.093 56.043 55.803 0.244 0.000 0.816 26 Q CB 2.294 31.072 28.738 0.067 0.000 1.325 26 Q HN 0.721 nan 8.270 nan 0.000 0.446 27 M N 1.802 121.704 119.600 0.503 0.000 2.327 27 M HA 0.489 4.970 4.480 0.002 0.000 0.298 27 M C -1.401 175.118 176.300 0.364 0.000 1.065 27 M CA -0.842 54.702 55.300 0.407 0.000 0.916 27 M CB 1.600 34.484 32.600 0.472 0.000 1.630 27 M HN 0.589 nan 8.290 nan 0.000 0.442 28 N N 2.435 121.291 118.700 0.261 0.000 2.492 28 N HA 0.331 5.072 4.740 0.002 0.000 0.262 28 N C -1.382 174.277 175.510 0.249 0.000 1.202 28 N CA 0.095 53.295 53.050 0.250 0.000 0.926 28 N CB 0.942 39.527 38.487 0.163 0.000 1.078 28 N HN 0.393 nan 8.380 nan 0.000 0.454 29 V N 4.131 124.200 119.914 0.260 0.000 2.567 29 V HA 0.283 4.405 4.120 0.002 0.000 0.298 29 V C 0.771 177.005 176.094 0.234 0.000 1.047 29 V CA -0.703 61.746 62.300 0.250 0.000 0.880 29 V CB 0.875 32.884 31.823 0.310 0.000 1.009 29 V HN 0.708 nan 8.190 nan 0.000 0.429 30 L N 2.252 123.554 121.223 0.132 0.000 5.891 30 L HA -0.298 4.044 4.340 0.002 0.000 0.053 30 L C 1.383 178.328 176.870 0.125 0.000 2.528 30 L CA 1.815 56.697 54.840 0.070 0.000 1.612 30 L CB -0.706 41.305 42.059 -0.080 0.000 2.817 30 L HN 0.965 nan 8.230 nan 0.000 0.990 31 D N -0.777 119.721 120.400 0.164 0.000 2.325 31 D HA 0.218 4.859 4.640 0.002 0.000 0.225 31 D C 0.480 176.891 176.300 0.184 0.000 1.096 31 D CA 0.816 54.907 54.000 0.151 0.000 0.844 31 D CB 0.919 41.788 40.800 0.114 0.000 0.925 31 D HN 0.377 nan 8.370 nan 0.000 0.513 32 S N -1.086 114.758 115.700 0.240 0.000 3.359 32 S HA 0.782 5.253 4.470 0.002 0.000 0.323 32 S C -1.708 173.060 174.600 0.280 0.000 1.143 32 S CA -0.887 57.422 58.200 0.183 0.000 0.989 32 S CB 0.495 63.675 63.200 -0.033 0.000 1.375 32 S HN 0.202 nan 8.310 nan 0.000 0.728 33 F N 0.206 120.176 119.950 0.034 0.000 2.686 33 F HA 0.792 5.321 4.527 0.002 0.000 0.311 33 F C -1.662 174.145 175.800 0.011 0.000 1.128 33 F CA -1.110 56.924 58.000 0.057 0.000 0.946 33 F CB 0.902 39.936 39.000 0.056 0.000 1.336 33 F HN 0.302 nan 8.300 nan 0.000 0.457 34 I N 2.695 123.347 120.570 0.137 0.000 2.465 34 I HA 0.288 4.459 4.170 0.002 0.000 0.291 34 I C -0.863 175.405 176.117 0.251 0.000 1.014 34 I CA -0.550 60.711 61.300 -0.065 0.000 1.093 34 I CB 1.547 39.300 38.000 -0.412 0.000 1.267 34 I HN 0.800 nan 8.210 nan 0.000 0.431 35 N N 7.198 125.996 118.700 0.164 0.000 2.455 35 N HA 0.382 5.124 4.740 0.002 0.000 0.280 35 N C -1.669 174.015 175.510 0.289 0.000 1.055 35 N CA -0.036 53.167 53.050 0.255 0.000 0.961 35 N CB 1.423 40.013 38.487 0.172 0.000 1.121 35 N HN 0.544 nan 8.380 nan 0.000 0.476 36 Y N 1.386 121.774 120.300 0.147 0.000 2.624 36 Y HA 0.404 4.956 4.550 0.003 0.000 0.334 36 Y C -1.973 174.068 175.900 0.233 0.000 1.155 36 Y CA -1.338 56.891 58.100 0.215 0.000 1.046 36 Y CB 0.606 39.243 38.460 0.295 0.000 1.316 36 Y HN 0.385 nan 8.280 nan 0.000 0.457 37 Y N 2.281 122.690 120.300 0.182 0.000 2.334 37 Y HA 0.603 5.154 4.550 0.002 0.000 0.328 37 Y C -1.189 174.848 175.900 0.228 0.000 1.130 37 Y CA -0.683 57.409 58.100 -0.014 0.000 1.163 37 Y CB 1.510 39.916 38.460 -0.090 0.000 1.207 37 Y HN 0.808 nan 8.280 nan 0.000 0.471 38 D N 2.781 122.796 120.400 -0.642 0.000 2.602 38 D HA 0.129 4.770 4.640 0.002 0.000 0.245 38 D C 0.053 175.978 176.300 -0.625 0.000 1.325 38 D CA -0.103 53.696 54.000 -0.335 0.000 0.952 38 D CB 1.490 42.346 40.800 0.094 0.000 1.317 38 D HN 0.565 nan 8.370 nan 0.000 0.577 39 S N 2.921 118.345 115.700 -0.461 0.000 2.522 39 S HA -0.035 4.436 4.470 0.002 0.000 0.227 39 S C 1.000 175.523 174.600 -0.128 0.000 0.986 39 S CA 1.025 59.072 58.200 -0.256 0.000 0.929 39 S CB -0.197 63.009 63.200 0.010 0.000 0.769 39 S HN 0.687 nan 8.310 nan 0.000 0.529 40 E N -0.014 120.121 120.200 -0.109 0.000 4.807 40 E HA -0.262 4.090 4.350 0.002 0.000 0.171 40 E C -0.144 176.402 176.600 -0.090 0.000 1.266 40 E CA 1.922 58.271 56.400 -0.085 0.000 2.327 40 E CB -1.594 28.049 29.700 -0.094 0.000 1.829 40 E HN 0.620 nan 8.360 nan 0.000 0.414 41 K N 1.313 121.638 120.400 -0.124 0.000 2.258 41 K HA 0.133 4.454 4.320 0.002 0.000 0.264 41 K C -0.026 176.446 176.600 -0.214 0.000 1.007 41 K CA 0.195 56.315 56.287 -0.278 0.000 0.941 41 K CB 0.216 32.444 32.500 -0.454 0.000 0.966 41 K HN 0.243 nan 8.250 nan 0.000 0.480 42 H N -0.883 118.181 119.070 -0.011 0.000 2.819 42 H HA -0.146 4.411 4.556 0.002 0.000 0.315 42 H C 0.399 175.713 175.328 -0.023 0.000 1.242 42 H CA 0.572 56.613 56.048 -0.011 0.000 1.157 42 H CB -1.865 27.897 29.762 0.000 0.000 1.451 42 H HN 0.816 nan 8.280 nan 0.000 0.430 43 A N 0.846 123.675 122.820 0.015 0.000 2.235 43 A HA -0.092 4.229 4.320 0.002 0.000 0.208 43 A C 2.196 179.768 177.584 -0.020 0.000 1.172 43 A CA 0.815 52.842 52.037 -0.016 0.000 0.786 43 A CB -0.057 18.917 19.000 -0.044 0.000 0.804 43 A HN 0.594 nan 8.150 nan 0.000 0.479 44 E N 0.556 120.757 120.200 0.003 0.000 2.267 44 E HA -0.132 4.220 4.350 0.002 0.000 0.197 44 E C -0.129 176.457 176.600 -0.024 0.000 0.998 44 E CA 0.751 57.146 56.400 -0.009 0.000 0.830 44 E CB -0.304 29.399 29.700 0.006 0.000 0.751 44 E HN 0.554 nan 8.360 nan 0.000 0.491 45 N N 0.086 118.774 118.700 -0.020 0.000 2.380 45 N HA 0.554 5.295 4.740 0.002 0.000 0.290 45 N C -1.398 174.073 175.510 -0.066 0.000 1.236 45 N CA -0.321 52.700 53.050 -0.048 0.000 0.780 45 N CB 2.208 40.672 38.487 -0.038 0.000 1.438 45 N HN 0.149 nan 8.380 nan 0.000 0.491 46 A N 0.777 123.525 122.820 -0.121 0.000 2.402 46 A HA 0.527 4.848 4.320 0.002 0.000 0.291 46 A C -1.091 176.363 177.584 -0.217 0.000 1.051 46 A CA -0.546 51.396 52.037 -0.160 0.000 0.716 46 A CB 0.823 19.679 19.000 -0.240 0.000 1.223 46 A HN 0.291 nan 8.150 nan 0.000 0.425 47 V N 4.149 123.980 119.914 -0.138 0.000 2.347 47 V HA 0.375 4.496 4.120 0.002 0.000 0.280 47 V C -0.224 175.746 176.094 -0.206 0.000 1.021 47 V CA -0.114 62.051 62.300 -0.225 0.000 0.847 47 V CB 0.949 32.695 31.823 -0.129 0.000 0.990 47 V HN 0.725 nan 8.190 nan 0.000 0.444 48 I N 5.524 125.849 120.570 -0.409 0.000 2.330 48 I HA 0.431 4.602 4.170 0.002 0.000 0.289 48 I C -0.683 175.349 176.117 -0.142 0.000 1.001 48 I CA -0.149 61.044 61.300 -0.178 0.000 1.193 48 I CB 1.057 38.856 38.000 -0.336 0.000 1.345 48 I HN 0.425 nan 8.210 nan 0.000 0.461 49 F N 6.834 126.717 119.950 -0.112 0.000 2.410 49 F HA 0.486 5.014 4.527 0.002 0.000 0.349 49 F C -0.043 175.692 175.800 -0.108 0.000 1.117 49 F CA -0.646 57.090 58.000 -0.439 0.000 1.104 49 F CB 1.031 39.395 39.000 -1.061 0.000 1.122 49 F HN 0.176 nan 8.300 nan 0.000 0.483 50 L N 4.420 125.788 121.223 0.243 0.000 2.342 50 L HA 0.370 4.712 4.340 0.002 0.000 0.276 50 L C -0.087 177.209 176.870 0.711 0.000 0.997 50 L CA -1.036 54.074 54.840 0.449 0.000 0.838 50 L CB 1.096 43.344 42.059 0.314 0.000 1.224 50 L HN 0.688 nan 8.230 nan 0.000 0.416 51 H N 1.266 120.821 119.070 0.808 0.000 2.639 51 H HA 0.713 5.271 4.556 0.003 0.000 0.373 51 H C 0.294 175.829 175.328 0.346 0.000 1.372 51 H CA -0.014 56.397 56.048 0.604 0.000 1.448 51 H CB 0.919 30.969 29.762 0.481 0.000 1.544 51 H HN 0.528 nan 8.280 nan 0.000 0.615 52 G N -0.347 108.689 108.800 0.393 0.000 3.234 52 G HA2 0.139 4.100 3.960 0.002 0.000 0.159 52 G HA3 0.139 4.100 3.960 0.002 0.000 0.159 52 G C -0.545 174.465 174.900 0.183 0.000 1.175 52 G CA -0.994 44.140 45.100 0.056 0.000 0.900 52 G HN 0.796 nan 8.290 nan 0.000 0.621 53 N N -0.030 118.669 118.700 -0.002 0.000 2.479 53 N HA 0.363 5.104 4.740 0.002 0.000 0.257 53 N C 1.062 176.759 175.510 0.311 0.000 1.232 53 N CA 1.371 54.495 53.050 0.124 0.000 0.920 53 N CB 0.983 39.494 38.487 0.041 0.000 1.105 53 N HN 1.447 nan 8.380 nan 0.000 0.444 54 A N -0.012 122.975 122.820 0.277 0.000 4.030 54 A HA -0.226 4.095 4.320 0.002 0.000 0.261 54 A C 0.823 178.533 177.584 0.210 0.000 0.920 54 A CA 2.037 54.202 52.037 0.213 0.000 1.304 54 A CB -2.859 16.244 19.000 0.172 0.000 1.035 54 A HN 0.932 nan 8.150 nan 0.000 0.829 55 T N -2.975 111.726 114.554 0.245 0.000 2.735 55 T HA 0.889 5.240 4.350 0.002 0.000 0.262 55 T C 0.223 174.858 174.700 -0.109 0.000 0.955 55 T CA 0.766 62.957 62.100 0.150 0.000 1.022 55 T CB 1.599 70.539 68.868 0.121 0.000 1.455 55 T HN 2.240 nan 8.240 nan 0.000 0.583 56 S N -1.056 114.475 115.700 -0.282 0.000 2.757 56 S HA 0.411 4.882 4.470 0.002 0.000 0.285 56 S C 1.316 175.874 174.600 -0.069 0.000 1.196 56 S CA 0.048 57.923 58.200 -0.542 0.000 0.856 56 S CB 0.637 63.836 63.200 -0.001 0.000 1.212 56 S HN 1.342 nan 8.310 nan 0.000 0.516 57 S N 0.023 115.920 115.700 0.329 0.000 2.419 57 S HA -0.204 4.267 4.470 0.002 0.000 0.235 57 S C 1.561 176.311 174.600 0.250 0.000 1.019 57 S CA 1.462 60.026 58.200 0.606 0.000 0.982 57 S CB -1.275 62.405 63.200 0.801 0.000 0.789 57 S HN 0.803 nan 8.310 nan 0.000 0.490 58 Y N 2.128 122.302 120.300 -0.210 0.000 2.181 58 Y HA -0.185 4.366 4.550 0.002 0.000 0.284 58 Y C 2.127 177.593 175.900 -0.723 0.000 1.179 58 Y CA 1.494 59.027 58.100 -0.945 0.000 1.179 58 Y CB -0.647 37.363 38.460 -0.751 0.000 0.973 58 Y HN 0.328 nan 8.280 nan 0.000 0.519 59 L N -0.740 120.311 121.223 -0.287 0.000 2.137 59 L HA -0.247 4.094 4.340 0.002 0.000 0.213 59 L C 1.359 177.887 176.870 -0.570 0.000 1.085 59 L CA 2.030 56.647 54.840 -0.371 0.000 0.760 59 L CB -0.752 41.049 42.059 -0.430 0.000 0.893 59 L HN 0.388 nan 8.230 nan 0.000 0.434 60 W N -0.201 120.915 121.300 -0.308 0.000 3.290 60 W HA 0.151 4.812 4.660 0.002 0.000 0.287 60 W C 2.288 178.495 176.519 -0.520 0.000 1.288 60 W CA 0.108 57.278 57.345 -0.291 0.000 1.725 60 W CB -0.169 29.178 29.460 -0.189 0.000 1.103 60 W HN 0.132 nan 8.180 nan 0.000 0.670 61 R N 0.086 120.131 120.500 -0.759 0.000 2.117 61 R HA -0.192 4.149 4.340 0.002 0.000 0.243 61 R C 1.038 176.948 176.300 -0.650 0.000 1.143 61 R CA 1.696 57.143 56.100 -1.089 0.000 0.968 61 R CB -0.905 28.381 30.300 -1.689 0.000 0.863 61 R HN 0.284 nan 8.270 nan 0.000 0.444 62 H N -0.292 118.609 119.070 -0.283 0.000 2.575 62 H HA 0.202 4.759 4.556 0.002 0.000 0.267 62 H C 1.857 177.210 175.328 0.042 0.000 0.966 62 H CA 0.435 56.410 56.048 -0.122 0.000 1.165 62 H CB 0.804 30.494 29.762 -0.120 0.000 1.433 62 H HN 0.068 nan 8.280 nan 0.000 0.544 63 V N -0.017 119.990 119.914 0.154 0.000 2.426 63 V HA -0.113 4.009 4.120 0.002 0.000 0.242 63 V C 2.495 178.734 176.094 0.241 0.000 1.036 63 V CA 0.925 63.389 62.300 0.274 0.000 1.044 63 V CB -0.456 31.590 31.823 0.371 0.000 0.688 63 V HN 0.175 nan 8.190 nan 0.000 0.462 64 V N 1.808 121.732 119.914 0.016 0.000 2.469 64 V HA -0.132 3.990 4.120 0.002 0.000 0.251 64 V C -0.106 176.031 176.094 0.071 0.000 1.064 64 V CA 2.499 64.748 62.300 -0.084 0.000 1.066 64 V CB -1.039 30.611 31.823 -0.288 0.000 0.667 64 V HN 0.477 nan 8.190 nan 0.000 0.461 65 P HA -0.148 nan 4.420 nan 0.000 0.219 65 P C 1.362 178.640 177.300 -0.036 0.000 1.146 65 P CA 1.505 64.594 63.100 -0.019 0.000 0.808 65 P CB -0.250 31.380 31.700 -0.116 0.000 0.779 66 H N -1.362 117.764 119.070 0.093 0.000 2.423 66 H HA 0.006 4.564 4.556 0.002 0.000 0.297 66 H C 1.707 177.102 175.328 0.113 0.000 1.075 66 H CA 1.162 57.266 56.048 0.094 0.000 1.342 66 H CB -0.237 29.582 29.762 0.095 0.000 1.395 66 H HN 0.217 nan 8.280 nan 0.000 0.530 67 I N 0.373 121.102 120.570 0.265 0.000 3.265 67 I HA -0.066 4.105 4.170 0.002 0.000 0.282 67 I C 2.180 178.409 176.117 0.187 0.000 1.207 67 I CA 0.352 61.796 61.300 0.240 0.000 1.449 67 I CB -0.056 38.154 38.000 0.350 0.000 1.121 67 I HN 0.016 nan 8.210 nan 0.000 0.442 68 E N 1.165 121.477 120.200 0.186 0.000 2.136 68 E HA -0.241 4.110 4.350 0.002 0.000 0.202 68 E C -0.677 176.030 176.600 0.179 0.000 1.019 68 E CA 1.680 58.191 56.400 0.186 0.000 0.819 68 E CB -1.113 28.693 29.700 0.178 0.000 0.739 68 E HN 0.433 nan 8.360 nan 0.000 0.458 69 P HA -0.106 nan 4.420 nan 0.000 0.226 69 P C 1.297 178.461 177.300 -0.227 0.000 1.153 69 P CA 0.923 64.037 63.100 0.023 0.000 0.777 69 P CB 0.064 31.778 31.700 0.023 0.000 0.794 70 V N -4.993 114.855 119.914 -0.110 0.000 3.431 70 V HA 0.633 4.755 4.120 0.002 0.000 0.253 70 V C 0.635 176.665 176.094 -0.108 0.000 1.184 70 V CA 0.542 62.749 62.300 -0.156 0.000 1.104 70 V CB -0.519 31.276 31.823 -0.046 0.000 0.799 70 V HN 0.039 nan 8.190 nan 0.000 0.462 71 A N 0.180 123.015 122.820 0.025 0.000 2.605 71 A HA 0.636 4.957 4.320 0.002 0.000 0.294 71 A C -0.368 177.307 177.584 0.151 0.000 1.062 71 A CA -0.811 51.279 52.037 0.089 0.000 0.682 71 A CB 1.035 20.060 19.000 0.041 0.000 1.278 71 A HN 0.368 nan 8.150 nan 0.000 0.410 72 R N 0.811 121.380 120.500 0.116 0.000 2.484 72 R HA 0.327 4.668 4.340 0.002 0.000 0.293 72 R C -1.006 175.355 176.300 0.102 0.000 1.023 72 R CA 0.316 56.463 56.100 0.079 0.000 1.037 72 R CB -0.238 30.070 30.300 0.012 0.000 0.951 72 R HN 0.690 nan 8.270 nan 0.000 0.418 73 C N 6.950 126.342 119.300 0.153 0.000 2.322 73 C HA 0.538 4.999 4.460 0.002 0.000 0.324 73 C C -0.100 175.039 174.990 0.247 0.000 1.284 73 C CA -0.705 58.483 59.018 0.284 0.000 1.606 73 C CB 0.174 28.127 27.740 0.355 0.000 2.251 73 C HN 0.726 nan 8.230 nan 0.000 0.502 74 I N 4.362 125.125 120.570 0.321 0.000 2.466 74 I HA 0.562 4.733 4.170 0.002 0.000 0.289 74 I C -0.644 175.804 176.117 0.552 0.000 1.026 74 I CA -0.427 61.100 61.300 0.379 0.000 1.078 74 I CB 1.219 39.358 38.000 0.232 0.000 1.249 74 I HN 0.466 nan 8.210 nan 0.000 0.429 75 I N 7.343 128.294 120.570 0.636 0.000 2.517 75 I HA 0.335 4.507 4.170 0.002 0.000 0.280 75 I C -2.606 173.864 176.117 0.588 0.000 1.061 75 I CA -1.692 59.966 61.300 0.597 0.000 1.091 75 I CB 2.002 40.333 38.000 0.551 0.000 1.205 75 I HN 0.253 nan 8.210 nan 0.000 0.459 76 P HA 0.248 nan 4.420 nan 0.000 0.282 76 P C -1.140 176.368 177.300 0.347 0.000 1.259 76 P CA -0.387 62.784 63.100 0.119 0.000 0.826 76 P CB 1.299 32.720 31.700 -0.464 0.000 1.064 77 D N 1.457 122.020 120.400 0.272 0.000 2.277 77 D HA 0.251 4.893 4.640 0.002 0.000 0.249 77 D C 0.599 177.062 176.300 0.271 0.000 1.134 77 D CA -0.118 54.100 54.000 0.364 0.000 0.863 77 D CB 0.498 41.431 40.800 0.222 0.000 1.143 77 D HN 0.235 nan 8.370 nan 0.000 0.458 78 L N 1.849 123.370 121.223 0.497 0.000 2.482 78 L HA 0.078 4.419 4.340 0.002 0.000 0.273 78 L C 0.963 177.999 176.870 0.277 0.000 1.228 78 L CA -0.620 54.426 54.840 0.344 0.000 0.827 78 L CB 0.233 42.519 42.059 0.378 0.000 1.099 78 L HN 0.296 nan 8.230 nan 0.000 0.494 79 I N 1.672 122.357 120.570 0.192 0.000 2.775 79 I HA 0.100 4.271 4.170 0.002 0.000 0.290 79 I C 1.153 177.334 176.117 0.108 0.000 1.203 79 I CA 1.550 62.811 61.300 -0.066 0.000 1.433 79 I CB 0.600 38.353 38.000 -0.411 0.000 1.354 79 I HN 0.764 nan 8.210 nan 0.000 0.579 80 G N 5.392 114.198 108.800 0.010 0.000 2.184 80 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 80 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 80 G C 0.230 175.116 174.900 -0.024 0.000 0.975 80 G CA 0.596 45.671 45.100 -0.040 0.000 0.642 80 G HN 0.552 nan 8.290 nan 0.000 0.536 81 M N -0.899 118.746 119.600 0.074 0.000 2.690 81 M HA 0.594 5.076 4.480 0.002 0.000 0.302 81 M C 1.357 177.656 176.300 -0.002 0.000 1.234 81 M CA -0.100 55.281 55.300 0.136 0.000 0.853 81 M CB 1.794 34.654 32.600 0.434 0.000 1.748 81 M HN 1.156 nan 8.290 nan 0.000 0.469 82 G N 1.392 110.147 108.800 -0.076 0.000 2.652 82 G HA2 -0.261 3.700 3.960 0.002 0.000 0.318 82 G HA3 -0.261 3.700 3.960 0.002 0.000 0.318 82 G C 0.311 175.081 174.900 -0.217 0.000 1.295 82 G CA 0.206 45.267 45.100 -0.064 0.000 0.999 82 G HN 0.662 nan 8.290 nan 0.000 0.548 83 K N 1.008 121.295 120.400 -0.189 0.000 2.397 83 K HA 0.374 4.695 4.320 0.002 0.000 0.202 83 K C 1.125 177.653 176.600 -0.121 0.000 1.022 83 K CA 0.213 56.338 56.287 -0.270 0.000 1.141 83 K CB 0.421 32.666 32.500 -0.425 0.000 0.857 83 K HN 0.327 nan 8.250 nan 0.000 0.514 84 S N 0.239 115.824 115.700 -0.192 0.000 2.600 84 S HA 0.321 4.792 4.470 0.002 0.000 0.265 84 S C 0.870 174.984 174.600 -0.808 0.000 1.325 84 S CA -0.361 57.564 58.200 -0.458 0.000 1.002 84 S CB 0.895 63.917 63.200 -0.296 0.000 0.921 84 S HN 0.413 nan 8.310 nan 0.000 0.554 85 G N 1.227 109.062 108.800 -1.609 0.000 2.683 85 G HA2 0.304 4.266 3.960 0.002 0.000 0.260 85 G HA3 0.304 4.266 3.960 0.002 0.000 0.260 85 G C -0.400 174.208 174.900 -0.486 0.000 1.238 85 G CA -0.379 44.067 45.100 -1.090 0.000 0.934 85 G HN 0.448 nan 8.290 nan 0.000 0.534 86 K N -0.393 119.850 120.400 -0.261 0.000 2.106 86 K HA 0.423 4.744 4.320 0.002 0.000 0.246 86 K C 0.261 176.716 176.600 -0.241 0.000 0.987 86 K CA -0.725 55.495 56.287 -0.112 0.000 0.904 86 K CB 1.421 33.930 32.500 0.015 0.000 1.071 86 K HN 0.396 nan 8.250 nan 0.000 0.453 87 S N 0.214 115.756 115.700 -0.264 0.000 2.516 87 S HA 0.135 4.607 4.470 0.002 0.000 0.282 87 S C 1.520 176.004 174.600 -0.193 0.000 1.286 87 S CA 0.080 58.000 58.200 -0.468 0.000 1.066 87 S CB 0.184 62.824 63.200 -0.934 0.000 0.884 87 S HN 0.622 nan 8.310 nan 0.000 0.491 88 G N 4.117 112.913 108.800 -0.008 0.000 2.475 88 G HA2 -0.268 3.693 3.960 0.002 0.000 0.220 88 G HA3 -0.268 3.693 3.960 0.002 0.000 0.220 88 G C 1.090 175.975 174.900 -0.025 0.000 1.125 88 G CA 1.158 46.273 45.100 0.026 0.000 0.755 88 G HN 0.868 nan 8.290 nan 0.000 0.565 89 N N -0.706 117.952 118.700 -0.069 0.000 2.203 89 N HA 0.244 4.986 4.740 0.002 0.000 0.207 89 N C 1.409 176.844 175.510 -0.125 0.000 1.130 89 N CA 0.545 53.546 53.050 -0.081 0.000 0.861 89 N CB -0.087 38.356 38.487 -0.073 0.000 1.005 89 N HN 0.498 nan 8.380 nan 0.000 0.507 90 G N -0.636 108.041 108.800 -0.205 0.000 2.155 90 G HA2 -0.288 3.674 3.960 0.002 0.000 0.257 90 G HA3 -0.288 3.674 3.960 0.002 0.000 0.257 90 G C -0.160 174.551 174.900 -0.315 0.000 0.983 90 G CA 0.568 45.553 45.100 -0.193 0.000 0.676 90 G HN 0.640 nan 8.290 nan 0.000 0.528 91 S N -0.876 114.541 115.700 -0.471 0.000 2.541 91 S HA 0.733 5.204 4.470 0.002 0.000 0.283 91 S C -0.039 174.129 174.600 -0.720 0.000 1.196 91 S CA -0.498 57.470 58.200 -0.386 0.000 1.062 91 S CB 0.723 63.789 63.200 -0.224 0.000 1.009 91 S HN 0.398 nan 8.310 nan 0.000 0.502 92 Y N 2.477 122.631 120.300 -0.243 0.000 2.685 92 Y HA 0.354 4.906 4.550 0.004 0.000 0.257 92 Y C 0.723 176.355 175.900 -0.447 0.000 1.053 92 Y CA -0.684 57.171 58.100 -0.410 0.000 1.106 92 Y CB 0.319 38.564 38.460 -0.358 0.000 1.193 92 Y HN 0.448 nan 8.280 nan 0.000 0.602 93 R N -0.008 120.349 120.500 -0.238 0.000 2.652 93 R HA 0.149 4.490 4.340 0.002 0.000 0.271 93 R C 1.301 177.469 176.300 -0.220 0.000 1.129 93 R CA -0.546 55.406 56.100 -0.246 0.000 1.200 93 R CB 0.722 30.940 30.300 -0.138 0.000 1.146 93 R HN 0.275 nan 8.270 nan 0.000 0.581 94 L N 1.453 122.567 121.223 -0.181 0.000 2.013 94 L HA -0.198 4.144 4.340 0.002 0.000 0.212 94 L C 1.925 178.894 176.870 0.166 0.000 1.073 94 L CA 1.832 56.703 54.840 0.052 0.000 0.753 94 L CB -0.504 41.640 42.059 0.142 0.000 0.890 94 L HN 0.591 nan 8.230 nan 0.000 0.432 95 L N -0.840 120.436 121.223 0.087 0.000 2.201 95 L HA -0.158 4.183 4.340 0.002 0.000 0.212 95 L C 2.211 179.184 176.870 0.171 0.000 1.105 95 L CA 0.910 55.849 54.840 0.163 0.000 0.775 95 L CB -0.794 41.322 42.059 0.096 0.000 0.913 95 L HN 0.360 nan 8.230 nan 0.000 0.440 96 D N -0.764 119.667 120.400 0.052 0.000 2.097 96 D HA -0.196 4.445 4.640 0.002 0.000 0.195 96 D C 2.035 178.394 176.300 0.098 0.000 0.989 96 D CA 1.242 55.241 54.000 -0.001 0.000 0.827 96 D CB -0.221 40.471 40.800 -0.180 0.000 0.966 96 D HN 0.409 nan 8.370 nan 0.000 0.456 97 H N -0.470 118.675 119.070 0.125 0.000 2.352 97 H HA -0.170 4.388 4.556 0.002 0.000 0.299 97 H C 2.090 177.591 175.328 0.288 0.000 1.097 97 H CA 1.131 57.310 56.048 0.217 0.000 1.311 97 H CB -0.382 29.522 29.762 0.237 0.000 1.377 97 H HN 0.261 nan 8.280 nan 0.000 0.504 98 Y N 1.964 122.438 120.300 0.290 0.000 2.293 98 Y HA -0.174 4.376 4.550 0.001 0.000 0.291 98 Y C 2.664 178.651 175.900 0.145 0.000 1.137 98 Y CA 1.617 59.864 58.100 0.245 0.000 1.202 98 Y CB -0.069 38.581 38.460 0.318 0.000 0.990 98 Y HN 0.023 nan 8.280 nan 0.000 0.537 99 K N -0.909 119.553 120.400 0.103 0.000 2.009 99 K HA -0.251 4.071 4.320 0.002 0.000 0.210 99 K C 1.859 178.336 176.600 -0.206 0.000 1.049 99 K CA 2.138 58.359 56.287 -0.109 0.000 0.929 99 K CB -0.632 31.768 32.500 -0.167 0.000 0.714 99 K HN 0.380 nan 8.250 nan 0.000 0.440 100 Y N 0.448 120.720 120.300 -0.046 0.000 2.242 100 Y HA -0.178 4.374 4.550 0.004 0.000 0.291 100 Y C 2.141 178.005 175.900 -0.059 0.000 1.137 100 Y CA 0.858 58.932 58.100 -0.043 0.000 1.181 100 Y CB -0.176 38.254 38.460 -0.050 0.000 0.989 100 Y HN 0.115 nan 8.280 nan 0.000 0.527 101 L N 0.013 121.253 121.223 0.028 0.000 2.017 101 L HA -0.194 4.148 4.340 0.002 0.000 0.208 101 L C 2.569 179.073 176.870 -0.610 0.000 1.073 101 L CA 2.552 57.268 54.840 -0.206 0.000 0.745 101 L CB -1.197 40.753 42.059 -0.183 0.000 0.894 101 L HN 0.410 nan 8.230 nan 0.000 0.432 102 T N -3.136 111.096 114.554 -0.536 0.000 2.821 102 T HA -0.103 4.249 4.350 0.002 0.000 0.267 102 T C 1.914 176.529 174.700 -0.141 0.000 1.046 102 T CA 0.998 62.844 62.100 -0.423 0.000 1.139 102 T CB -0.899 67.733 68.868 -0.392 0.000 0.871 102 T HN 0.341 nan 8.240 nan 0.000 0.454 103 A N 0.636 123.401 122.820 -0.092 0.000 1.902 103 A HA -0.010 4.311 4.320 0.002 0.000 0.217 103 A C 2.057 179.702 177.584 0.102 0.000 1.181 103 A CA 1.543 53.584 52.037 0.005 0.000 0.623 103 A CB -1.446 17.542 19.000 -0.019 0.000 0.818 103 A HN 0.752 nan 8.150 nan 0.000 0.443 104 W N 0.219 121.475 121.300 -0.072 0.000 2.355 104 W HA -0.177 4.483 4.660 0.001 0.000 0.309 104 W C 1.639 178.208 176.519 0.083 0.000 1.206 104 W CA 1.797 59.132 57.345 -0.017 0.000 1.284 104 W CB -0.588 28.850 29.460 -0.036 0.000 1.145 104 W HN 0.293 nan 8.180 nan 0.000 0.502 105 F N 1.271 121.142 119.950 -0.131 0.000 2.120 105 F HA -0.219 4.309 4.527 0.003 0.000 0.300 105 F C 2.296 177.936 175.800 -0.266 0.000 1.095 105 F CA 1.796 59.596 58.000 -0.333 0.000 1.249 105 F CB -1.519 37.361 39.000 -0.200 0.000 0.995 105 F HN 0.070 nan 8.300 nan 0.000 0.480 106 E N -0.116 120.121 120.200 0.062 0.000 2.333 106 E HA -0.151 4.200 4.350 0.002 0.000 0.198 106 E C 1.846 178.421 176.600 -0.042 0.000 1.007 106 E CA 0.661 57.071 56.400 0.017 0.000 0.845 106 E CB -0.262 29.462 29.700 0.040 0.000 0.766 106 E HN 0.408 nan 8.360 nan 0.000 0.507 107 L N 0.139 121.305 121.223 -0.095 0.000 2.640 107 L HA 0.116 4.457 4.340 0.002 0.000 0.230 107 L C 1.708 178.466 176.870 -0.186 0.000 1.123 107 L CA -0.045 54.734 54.840 -0.102 0.000 0.900 107 L CB 0.242 42.275 42.059 -0.043 0.000 1.146 107 L HN 0.060 nan 8.230 nan 0.000 0.484 108 L N -0.403 120.649 121.223 -0.285 0.000 2.585 108 L HA 0.156 4.497 4.340 0.002 0.000 0.226 108 L C 0.010 176.746 176.870 -0.223 0.000 1.113 108 L CA 0.062 54.690 54.840 -0.353 0.000 0.876 108 L CB -0.224 41.480 42.059 -0.592 0.000 1.072 108 L HN 0.374 nan 8.230 nan 0.000 0.468 109 N N 0.639 119.244 118.700 -0.158 0.000 2.727 109 N HA -0.174 4.567 4.740 0.002 0.000 0.251 109 N C -0.498 174.932 175.510 -0.133 0.000 1.040 109 N CA 0.064 53.045 53.050 -0.114 0.000 0.712 109 N CB -1.319 37.116 38.487 -0.086 0.000 0.912 109 N HN 0.229 nan 8.380 nan 0.000 0.545 110 L N 0.204 121.330 121.223 -0.162 0.000 2.453 110 L HA 0.474 4.816 4.340 0.002 0.000 0.261 110 L C -1.041 175.754 176.870 -0.124 0.000 1.179 110 L CA -1.575 53.153 54.840 -0.187 0.000 0.813 110 L CB 0.024 41.925 42.059 -0.264 0.000 1.110 110 L HN 0.080 nan 8.230 nan 0.000 0.466 111 P HA 0.093 nan 4.420 nan 0.000 0.275 111 P C -0.044 177.220 177.300 -0.060 0.000 1.266 111 P CA -0.578 62.475 63.100 -0.079 0.000 0.793 111 P CB 0.731 32.385 31.700 -0.078 0.000 1.074 112 K N 0.683 121.064 120.400 -0.032 0.000 2.032 112 K HA -0.100 4.222 4.320 0.002 0.000 0.209 112 K C 0.329 176.934 176.600 0.007 0.000 1.048 112 K CA 1.793 58.076 56.287 -0.006 0.000 0.927 112 K CB -0.202 32.297 32.500 -0.000 0.000 0.712 112 K HN 0.344 nan 8.250 nan 0.000 0.441 113 K N 0.274 120.669 120.400 -0.009 0.000 2.292 113 K HA 0.384 4.705 4.320 0.002 0.000 0.257 113 K C -0.809 175.761 176.600 -0.049 0.000 0.940 113 K CA -0.647 55.645 56.287 0.007 0.000 0.811 113 K CB 1.933 34.444 32.500 0.018 0.000 1.120 113 K HN -0.006 nan 8.250 nan 0.000 0.428 114 I N 3.115 123.650 120.570 -0.059 0.000 2.603 114 I HA 0.418 4.589 4.170 0.002 0.000 0.300 114 I C -0.234 175.740 176.117 -0.238 0.000 1.017 114 I CA -0.897 60.253 61.300 -0.250 0.000 1.098 114 I CB 1.726 39.433 38.000 -0.489 0.000 1.279 114 I HN 0.373 nan 8.210 nan 0.000 0.437 115 I N 4.388 124.754 120.570 -0.341 0.000 2.359 115 I HA 0.357 4.528 4.170 0.002 0.000 0.294 115 I C -0.932 174.916 176.117 -0.448 0.000 0.987 115 I CA -0.303 60.864 61.300 -0.222 0.000 1.225 115 I CB 0.893 38.811 38.000 -0.137 0.000 1.366 115 I HN 0.295 nan 8.210 nan 0.000 0.466 116 F N 5.079 124.985 119.950 -0.074 0.000 2.450 116 F HA 0.563 5.092 4.527 0.003 0.000 0.332 116 F C -0.067 175.633 175.800 -0.167 0.000 1.093 116 F CA -0.789 57.139 58.000 -0.121 0.000 1.003 116 F CB 1.891 40.875 39.000 -0.027 0.000 1.151 116 F HN -0.021 nan 8.300 nan 0.000 0.474 117 V N 2.225 122.055 119.914 -0.141 0.000 2.409 117 V HA 0.743 4.865 4.120 0.002 0.000 0.290 117 V C -0.059 176.009 176.094 -0.044 0.000 1.017 117 V CA -0.659 61.507 62.300 -0.223 0.000 0.841 117 V CB 1.319 32.700 31.823 -0.737 0.000 1.003 117 V HN 0.903 nan 8.190 nan 0.000 0.426 118 G N 2.137 111.016 108.800 0.132 0.000 2.524 118 G HA2 0.660 4.622 3.960 0.002 0.000 0.310 118 G HA3 0.660 4.622 3.960 0.002 0.000 0.310 118 G C -1.764 173.347 174.900 0.352 0.000 1.279 118 G CA -0.589 44.638 45.100 0.212 0.000 0.974 118 G HN 0.801 nan 8.290 nan 0.000 0.484 119 H N 0.600 119.841 119.070 0.284 0.000 2.679 119 H HA 0.504 5.062 4.556 0.003 0.000 0.360 119 H C 0.322 175.673 175.328 0.039 0.000 1.105 119 H CA 0.635 56.778 56.048 0.158 0.000 1.196 119 H CB 1.931 31.788 29.762 0.160 0.000 1.636 119 H HN 0.823 nan 8.280 nan 0.000 0.531 120 D N 2.234 122.320 120.400 -0.522 0.000 3.528 120 D HA -0.336 4.305 4.640 0.002 0.000 0.163 120 D C 0.520 176.573 176.300 -0.411 0.000 1.069 120 D CA 2.344 56.047 54.000 -0.496 0.000 1.082 120 D CB -1.009 39.485 40.800 -0.510 0.000 0.538 120 D HN 0.667 nan 8.370 nan 0.000 0.579 121 W N 0.231 121.266 121.300 -0.441 0.000 2.525 121 W HA 0.185 4.846 4.660 0.002 0.000 0.259 121 W C 2.456 178.708 176.519 -0.446 0.000 1.253 121 W CA 0.604 57.583 57.345 -0.612 0.000 1.262 121 W CB -0.463 28.079 29.460 -1.531 0.000 1.122 121 W HN 0.436 nan 8.180 nan 0.000 0.607 122 G N 0.402 109.137 108.800 -0.108 0.000 2.442 122 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 122 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 122 G C 1.655 176.530 174.900 -0.042 0.000 1.141 122 G CA 1.260 46.369 45.100 0.014 0.000 0.763 122 G HN 0.300 nan 8.290 nan 0.000 0.554 123 A N 1.136 123.855 122.820 -0.169 0.000 1.898 123 A HA 0.331 4.652 4.320 0.002 0.000 0.216 123 A C 2.830 179.955 177.584 -0.766 0.000 1.181 123 A CA 2.083 53.804 52.037 -0.526 0.000 0.620 123 A CB -0.785 17.936 19.000 -0.465 0.000 0.819 123 A HN 0.763 nan 8.150 nan 0.000 0.442 124 A N -0.085 122.560 122.820 -0.291 0.000 1.908 124 A HA -0.103 4.219 4.320 0.002 0.000 0.218 124 A C 2.172 179.790 177.584 0.057 0.000 1.181 124 A CA 1.587 53.631 52.037 0.012 0.000 0.627 124 A CB -0.680 18.546 19.000 0.377 0.000 0.818 124 A HN 0.477 nan 8.150 nan 0.000 0.445 125 L N -0.875 120.430 121.223 0.138 0.000 2.042 125 L HA -0.241 4.101 4.340 0.002 0.000 0.210 125 L C 3.111 180.068 176.870 0.146 0.000 1.076 125 L CA 1.195 56.189 54.840 0.257 0.000 0.749 125 L CB -0.526 41.719 42.059 0.310 0.000 0.893 125 L HN 0.462 nan 8.230 nan 0.000 0.432 126 A N -0.295 122.459 122.820 -0.110 0.000 1.898 126 A HA -0.186 4.135 4.320 0.002 0.000 0.216 126 A C 2.008 179.465 177.584 -0.213 0.000 1.181 126 A CA 1.366 53.192 52.037 -0.352 0.000 0.620 126 A CB -0.667 18.103 19.000 -0.383 0.000 0.819 126 A HN 0.281 nan 8.150 nan 0.000 0.442 127 F N -0.448 119.323 119.950 -0.298 0.000 2.134 127 F HA -0.095 4.433 4.527 0.001 0.000 0.299 127 F C 2.265 177.891 175.800 -0.291 0.000 1.097 127 F CA 1.326 59.025 58.000 -0.502 0.000 1.264 127 F CB -1.362 36.846 39.000 -1.320 0.000 1.001 127 F HN 0.496 nan 8.300 nan 0.000 0.479 128 H N -1.233 117.796 119.070 -0.068 0.000 2.326 128 H HA -0.216 4.341 4.556 0.001 0.000 0.301 128 H C 2.207 177.651 175.328 0.194 0.000 1.081 128 H CA 1.945 58.074 56.048 0.134 0.000 1.334 128 H CB -0.829 28.947 29.762 0.024 0.000 1.385 128 H HN 0.219 nan 8.280 nan 0.000 0.504 129 Y N 0.637 121.014 120.300 0.129 0.000 2.114 129 Y HA -0.290 4.262 4.550 0.003 0.000 0.282 129 Y C 2.626 178.623 175.900 0.162 0.000 1.165 129 Y CA 2.210 60.462 58.100 0.254 0.000 1.148 129 Y CB -0.902 37.636 38.460 0.129 0.000 0.972 129 Y HN 0.323 nan 8.280 nan 0.000 0.504 130 A N -0.455 122.424 122.820 0.099 0.000 1.883 130 A HA -0.288 4.033 4.320 0.002 0.000 0.217 130 A C 2.152 179.574 177.584 -0.270 0.000 1.186 130 A CA 1.828 53.895 52.037 0.051 0.000 0.624 130 A CB -1.734 17.430 19.000 0.273 0.000 0.822 130 A HN 0.714 nan 8.150 nan 0.000 0.444 131 Y N 0.874 120.911 120.300 -0.438 0.000 2.151 131 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 131 Y C 2.014 177.613 175.900 -0.502 0.000 1.166 131 Y CA 2.281 59.973 58.100 -0.679 0.000 1.163 131 Y CB -0.154 38.165 38.460 -0.235 0.000 0.974 131 Y HN 0.482 nan 8.280 nan 0.000 0.511 132 E N -1.714 118.201 120.200 -0.475 0.000 2.479 132 E HA -0.002 4.350 4.350 0.002 0.000 0.193 132 E C -0.321 175.786 176.600 -0.822 0.000 1.049 132 E CA 0.269 56.303 56.400 -0.611 0.000 0.870 132 E CB 0.108 29.536 29.700 -0.453 0.000 0.944 132 E HN 0.598 nan 8.360 nan 0.000 0.492 133 H N -0.328 118.436 119.070 -0.510 0.000 2.712 133 H HA 0.176 4.734 4.556 0.003 0.000 0.226 133 H C 0.265 175.432 175.328 -0.267 0.000 1.422 133 H CA -0.192 55.600 56.048 -0.426 0.000 1.270 133 H CB 0.272 29.598 29.762 -0.727 0.000 1.891 133 H HN -0.024 nan 8.280 nan 0.000 0.518 134 Q N 0.666 120.345 119.800 -0.202 0.000 2.364 134 Q HA -0.133 4.208 4.340 0.002 0.000 0.209 134 Q C 1.103 177.119 176.000 0.026 0.000 0.977 134 Q CA 1.454 57.196 55.803 -0.103 0.000 0.885 134 Q CB 0.264 28.907 28.738 -0.158 0.000 0.941 134 Q HN 0.662 nan 8.270 nan 0.000 0.464 135 D N -0.674 119.732 120.400 0.011 0.000 2.349 135 D HA -0.079 4.562 4.640 0.002 0.000 0.215 135 D C 1.065 177.411 176.300 0.077 0.000 1.016 135 D CA 0.247 54.270 54.000 0.040 0.000 0.870 135 D CB 0.163 40.971 40.800 0.014 0.000 0.917 135 D HN 0.047 nan 8.370 nan 0.000 0.524 136 R N 0.517 121.090 120.500 0.122 0.000 2.468 136 R HA 0.250 4.592 4.340 0.002 0.000 0.280 136 R C -0.032 176.410 176.300 0.236 0.000 0.963 136 R CA -0.282 55.923 56.100 0.176 0.000 1.083 136 R CB 0.852 31.303 30.300 0.252 0.000 1.200 136 R HN 0.190 nan 8.270 nan 0.000 0.541 137 I N 0.892 121.595 120.570 0.222 0.000 2.382 137 I HA 0.246 4.417 4.170 0.002 0.000 0.286 137 I C 1.166 177.387 176.117 0.173 0.000 1.002 137 I CA -0.616 60.848 61.300 0.273 0.000 1.135 137 I CB 1.922 40.119 38.000 0.328 0.000 1.288 137 I HN -0.096 nan 8.210 nan 0.000 0.448 138 K N 4.593 125.068 120.400 0.125 0.000 2.098 138 K HA 0.402 4.723 4.320 0.002 0.000 0.203 138 K C 0.451 177.100 176.600 0.082 0.000 1.051 138 K CA 0.803 57.128 56.287 0.063 0.000 0.957 138 K CB 0.634 33.134 32.500 0.000 0.000 0.738 138 K HN 0.800 nan 8.250 nan 0.000 0.447 139 A N 0.184 123.090 122.820 0.144 0.000 2.597 139 A HA 0.547 4.868 4.320 0.002 0.000 0.292 139 A C -1.682 176.086 177.584 0.307 0.000 1.057 139 A CA -0.829 51.343 52.037 0.225 0.000 0.674 139 A CB 0.965 20.073 19.000 0.181 0.000 1.278 139 A HN 0.123 nan 8.150 nan 0.000 0.416 140 I N 1.023 121.803 120.570 0.350 0.000 2.534 140 I HA 0.469 4.641 4.170 0.002 0.000 0.288 140 I C -0.948 175.329 176.117 0.265 0.000 1.077 140 I CA -0.991 60.502 61.300 0.321 0.000 1.051 140 I CB 2.122 40.315 38.000 0.322 0.000 1.234 140 I HN 0.367 nan 8.210 nan 0.000 0.425 141 V N 5.740 125.767 119.914 0.188 0.000 2.435 141 V HA 0.511 4.632 4.120 0.002 0.000 0.290 141 V C -0.401 175.845 176.094 0.253 0.000 1.030 141 V CA -0.449 61.902 62.300 0.084 0.000 0.881 141 V CB 1.407 33.209 31.823 -0.034 0.000 0.983 141 V HN 0.760 nan 8.190 nan 0.000 0.445 142 H N 4.347 123.500 119.070 0.138 0.000 2.980 142 H HA 0.838 5.395 4.556 0.003 0.000 0.367 142 H C -1.126 174.318 175.328 0.195 0.000 1.206 142 H CA -1.508 54.669 56.048 0.216 0.000 1.126 142 H CB 2.242 32.217 29.762 0.355 0.000 1.838 142 H HN 0.681 nan 8.280 nan 0.000 0.552 143 M N 0.050 119.765 119.600 0.192 0.000 2.373 143 M HA 0.306 4.787 4.480 0.002 0.000 0.290 143 M C -1.220 175.178 176.300 0.164 0.000 1.143 143 M CA -0.656 54.654 55.300 0.017 0.000 0.949 143 M CB 2.766 35.359 32.600 -0.012 0.000 1.756 143 M HN 0.614 nan 8.290 nan 0.000 0.494 144 E N 1.118 121.399 120.200 0.135 0.000 2.199 144 E HA -0.149 4.202 4.350 0.002 0.000 0.208 144 E C -0.743 175.882 176.600 0.042 0.000 1.310 144 E CA 1.388 57.853 56.400 0.108 0.000 0.709 144 E CB -1.243 28.454 29.700 -0.005 0.000 1.127 144 E HN 0.876 nan 8.360 nan 0.000 0.354 145 S N -2.222 113.586 115.700 0.180 0.000 2.681 145 S HA 0.568 5.039 4.470 0.002 0.000 0.299 145 S C 0.420 175.077 174.600 0.095 0.000 1.113 145 S CA -0.968 57.318 58.200 0.142 0.000 1.013 145 S CB 2.451 65.910 63.200 0.433 0.000 1.076 145 S HN 0.011 nan 8.310 nan 0.000 0.534 146 V N 3.136 123.043 119.914 -0.011 0.000 2.229 146 V HA 0.082 4.203 4.120 0.002 0.000 0.245 146 V C 1.371 177.663 176.094 0.330 0.000 1.243 146 V CA -0.054 62.224 62.300 -0.037 0.000 1.176 146 V CB -0.526 31.064 31.823 -0.389 0.000 1.323 146 V HN 0.856 nan 8.190 nan 0.000 0.499 147 V N -0.493 119.592 119.914 0.286 0.000 2.788 147 V HA 0.237 4.359 4.120 0.002 0.000 0.251 147 V C 0.618 176.860 176.094 0.246 0.000 1.068 147 V CA 1.116 63.621 62.300 0.341 0.000 1.090 147 V CB 0.158 32.057 31.823 0.126 0.000 0.710 147 V HN 0.674 nan 8.190 nan 0.000 0.467 148 D N -1.049 119.413 120.400 0.103 0.000 2.665 148 D HA 0.414 5.055 4.640 0.002 0.000 0.287 148 D C -0.703 175.588 176.300 -0.016 0.000 1.266 148 D CA 0.245 54.255 54.000 0.018 0.000 0.830 148 D CB 2.347 43.140 40.800 -0.012 0.000 1.356 148 D HN 0.267 nan 8.370 nan 0.000 0.437 149 V N -0.550 119.341 119.914 -0.039 0.000 3.096 149 V HA 0.464 4.586 4.120 0.002 0.000 0.306 149 V C 0.419 176.513 176.094 -0.001 0.000 1.088 149 V CA -0.203 62.085 62.300 -0.019 0.000 1.129 149 V CB 0.460 32.267 31.823 -0.027 0.000 1.014 149 V HN 0.397 nan 8.190 nan 0.000 0.486 150 I N 2.590 123.173 120.570 0.022 0.000 2.328 150 I HA 0.395 4.567 4.170 0.002 0.000 0.287 150 I C 0.893 177.039 176.117 0.047 0.000 1.012 150 I CA -0.012 61.311 61.300 0.038 0.000 1.195 150 I CB 1.317 39.352 38.000 0.059 0.000 1.350 150 I HN 0.814 nan 8.210 nan 0.000 0.464 151 E N 2.480 122.707 120.200 0.046 0.000 2.162 151 E HA 0.082 4.433 4.350 0.002 0.000 0.193 151 E C 0.474 177.129 176.600 0.091 0.000 0.953 151 E CA 0.315 56.747 56.400 0.054 0.000 0.849 151 E CB 0.640 30.362 29.700 0.036 0.000 0.810 151 E HN 0.497 nan 8.360 nan 0.000 0.470 152 S N -0.870 114.907 115.700 0.127 0.000 2.568 152 S HA 0.293 4.764 4.470 0.002 0.000 0.302 152 S C -1.235 173.598 174.600 0.389 0.000 1.082 152 S CA -0.614 57.735 58.200 0.249 0.000 1.009 152 S CB 0.521 63.859 63.200 0.229 0.000 1.069 152 S HN 0.328 nan 8.310 nan 0.000 0.500 165 L N -0.837 120.394 121.223 0.014 0.000 2.093 165 L HA 0.151 4.492 4.340 0.002 0.000 0.208 165 L C 2.154 179.023 176.870 -0.002 0.000 1.085 165 L CA 2.072 56.907 54.840 -0.009 0.000 0.755 165 L CB -0.580 41.456 42.059 -0.038 0.000 0.904 165 L HN 0.309 nan 8.230 nan 0.000 0.435 166 I N 0.499 121.086 120.570 0.029 0.000 2.361 166 I HA -0.221 3.951 4.170 0.002 0.000 0.251 166 I C 2.363 178.523 176.117 0.073 0.000 1.133 166 I CA 1.568 62.911 61.300 0.073 0.000 1.413 166 I CB -0.357 37.744 38.000 0.169 0.000 1.073 166 I HN 0.256 nan 8.210 nan 0.000 0.424 167 K N 0.080 120.516 120.400 0.060 0.000 2.432 167 K HA 0.040 4.362 4.320 0.002 0.000 0.196 167 K C 1.139 177.757 176.600 0.030 0.000 1.038 167 K CA 0.598 56.914 56.287 0.048 0.000 0.986 167 K CB -0.180 32.348 32.500 0.048 0.000 0.782 167 K HN 0.482 nan 8.250 nan 0.000 0.485 168 S N 0.468 116.180 115.700 0.021 0.000 2.661 168 S HA 0.087 4.558 4.470 0.002 0.000 0.265 168 S C 0.943 175.548 174.600 0.008 0.000 1.225 168 S CA -0.578 57.627 58.200 0.010 0.000 0.986 168 S CB 1.115 64.315 63.200 0.000 0.000 1.008 168 S HN -0.026 nan 8.310 nan 0.000 0.565 169 E N 0.244 120.445 120.200 0.003 0.000 2.204 169 E HA -0.014 4.338 4.350 0.002 0.000 0.194 169 E C 1.747 178.344 176.600 -0.004 0.000 0.989 169 E CA 1.015 57.416 56.400 0.002 0.000 0.824 169 E CB -0.283 29.418 29.700 0.001 0.000 0.756 169 E HN 0.766 nan 8.360 nan 0.000 0.477 170 E N 0.129 120.320 120.200 -0.015 0.000 2.150 170 E HA -0.080 4.271 4.350 0.002 0.000 0.193 170 E C 2.039 178.615 176.600 -0.040 0.000 0.985 170 E CA 1.307 57.688 56.400 -0.032 0.000 0.814 170 E CB -0.643 29.028 29.700 -0.047 0.000 0.752 170 E HN 0.268 nan 8.360 nan 0.000 0.466 171 G N 0.792 109.578 108.800 -0.024 0.000 2.440 171 G HA2 -0.294 3.668 3.960 0.002 0.000 0.218 171 G HA3 -0.294 3.668 3.960 0.002 0.000 0.218 171 G C 1.366 176.283 174.900 0.027 0.000 1.154 171 G CA 0.913 46.012 45.100 -0.001 0.000 0.767 171 G HN 0.284 nan 8.290 nan 0.000 0.552 172 E N 0.514 120.729 120.200 0.024 0.000 2.077 172 E HA -0.123 4.228 4.350 0.002 0.000 0.193 172 E C 2.411 179.025 176.600 0.023 0.000 0.989 172 E CA 0.922 57.339 56.400 0.029 0.000 0.800 172 E CB -0.191 29.522 29.700 0.022 0.000 0.746 172 E HN 0.411 nan 8.360 nan 0.000 0.452 173 K N 0.445 120.849 120.400 0.006 0.000 2.002 173 K HA -0.077 4.245 4.320 0.002 0.000 0.209 173 K C 2.313 178.912 176.600 -0.002 0.000 1.048 173 K CA 1.287 57.574 56.287 0.000 0.000 0.930 173 K CB -0.087 32.405 32.500 -0.013 0.000 0.714 173 K HN 0.032 nan 8.250 nan 0.000 0.438 174 M N -0.028 119.552 119.600 -0.033 0.000 2.106 174 M HA -0.216 4.265 4.480 0.002 0.000 0.259 174 M C 1.967 178.292 176.300 0.041 0.000 1.068 174 M CA 1.523 56.785 55.300 -0.064 0.000 1.100 174 M CB -0.003 32.459 32.600 -0.230 0.000 1.351 174 M HN 0.026 nan 8.290 nan 0.000 0.404 175 V N -1.158 118.803 119.914 0.079 0.000 2.490 175 V HA -0.101 4.020 4.120 0.002 0.000 0.238 175 V C 1.985 178.128 176.094 0.081 0.000 1.056 175 V CA 0.673 63.055 62.300 0.137 0.000 1.075 175 V CB -0.482 31.466 31.823 0.208 0.000 0.746 175 V HN 0.243 nan 8.190 nan 0.000 0.479 176 L N 0.412 121.670 121.223 0.057 0.000 2.083 176 L HA -0.107 4.234 4.340 0.002 0.000 0.209 176 L C 2.390 179.288 176.870 0.046 0.000 1.083 176 L CA 1.997 56.863 54.840 0.043 0.000 0.752 176 L CB -0.782 41.299 42.059 0.035 0.000 0.899 176 L HN 0.495 nan 8.230 nan 0.000 0.433 177 E N -0.946 119.280 120.200 0.043 0.000 2.075 177 E HA -0.093 4.258 4.350 0.002 0.000 0.190 177 E C 1.177 177.806 176.600 0.049 0.000 0.969 177 E CA 0.585 57.008 56.400 0.040 0.000 0.815 177 E CB 0.231 29.948 29.700 0.027 0.000 0.776 177 E HN 0.413 nan 8.360 nan 0.000 0.457 178 N N 0.908 119.640 118.700 0.054 0.000 2.236 178 N HA -0.019 4.723 4.740 0.002 0.000 0.196 178 N C -0.158 175.410 175.510 0.096 0.000 1.114 178 N CA 0.143 53.233 53.050 0.067 0.000 0.859 178 N CB 0.370 38.889 38.487 0.054 0.000 0.982 178 N HN 0.131 nan 8.380 nan 0.000 0.493 179 N N 0.421 119.182 118.700 0.101 0.000 2.721 179 N HA -0.237 4.505 4.740 0.002 0.000 0.249 179 N C 0.636 176.215 175.510 0.116 0.000 1.072 179 N CA -0.044 53.070 53.050 0.106 0.000 0.710 179 N CB -1.602 36.947 38.487 0.104 0.000 0.993 179 N HN 0.238 nan 8.380 nan 0.000 0.547 180 F N 0.210 120.120 119.950 -0.066 0.000 2.063 180 F HA -0.219 4.309 4.527 0.002 0.000 0.298 180 F C 1.748 177.401 175.800 -0.245 0.000 1.109 180 F CA 2.068 59.944 58.000 -0.208 0.000 1.212 180 F CB -0.563 38.212 39.000 -0.373 0.000 0.973 180 F HN 0.203 nan 8.300 nan 0.000 0.480 181 F N -0.633 119.277 119.950 -0.068 0.000 2.259 181 F HA -0.109 4.419 4.527 0.003 0.000 0.298 181 F C 2.259 177.983 175.800 -0.126 0.000 1.088 181 F CA 1.288 59.187 58.000 -0.167 0.000 1.358 181 F CB -0.941 38.054 39.000 -0.008 0.000 1.040 181 F HN -0.179 nan 8.300 nan 0.000 0.505 182 V N -0.752 119.213 119.914 0.086 0.000 2.500 182 V HA -0.118 4.003 4.120 0.002 0.000 0.243 182 V C 1.798 177.990 176.094 0.165 0.000 1.039 182 V CA 1.551 63.905 62.300 0.090 0.000 1.053 182 V CB -0.340 31.551 31.823 0.113 0.000 0.695 182 V HN 0.257 nan 8.190 nan 0.000 0.463 183 E N -0.625 119.654 120.200 0.131 0.000 2.364 183 E HA 0.006 4.358 4.350 0.002 0.000 0.196 183 E C 1.874 178.473 176.600 -0.003 0.000 0.990 183 E CA 0.960 57.474 56.400 0.190 0.000 0.886 183 E CB 0.421 30.228 29.700 0.177 0.000 0.866 183 E HN 0.523 nan 8.360 nan 0.000 0.493 184 T N -0.100 114.363 114.554 -0.152 0.000 3.114 184 T HA 0.026 4.377 4.350 0.002 0.000 0.240 184 T C 2.041 176.525 174.700 -0.361 0.000 0.983 184 T CA 0.158 62.098 62.100 -0.267 0.000 1.151 184 T CB 0.122 68.807 68.868 -0.306 0.000 0.974 184 T HN -0.103 nan 8.240 nan 0.000 0.442 185 V N 2.343 121.931 119.914 -0.543 0.000 2.323 185 V HA -0.041 4.080 4.120 0.002 0.000 0.244 185 V C 2.413 178.424 176.094 -0.138 0.000 1.041 185 V CA 1.185 63.233 62.300 -0.419 0.000 1.025 185 V CB -0.698 30.849 31.823 -0.460 0.000 0.656 185 V HN 0.279 nan 8.190 nan 0.000 0.451 186 L N 2.157 123.347 121.223 -0.054 0.000 1.956 186 L HA -0.111 4.231 4.340 0.002 0.000 0.216 186 L C 0.036 176.860 176.870 -0.076 0.000 1.073 186 L CA 2.755 57.552 54.840 -0.071 0.000 0.762 186 L CB -1.973 39.935 42.059 -0.252 0.000 0.889 186 L HN 0.272 nan 8.230 nan 0.000 0.433 187 P HA -0.147 nan 4.420 nan 0.000 0.220 187 P C 1.789 179.038 177.300 -0.086 0.000 1.148 187 P CA 1.878 64.923 63.100 -0.092 0.000 0.803 187 P CB -0.371 31.215 31.700 -0.190 0.000 0.782 188 S N -0.514 115.123 115.700 -0.105 0.000 2.423 188 S HA -0.057 4.414 4.470 0.002 0.000 0.231 188 S C 1.515 176.061 174.600 -0.090 0.000 1.014 188 S CA 0.772 58.904 58.200 -0.113 0.000 0.965 188 S CB -0.697 62.407 63.200 -0.160 0.000 0.785 188 S HN 0.006 nan 8.310 nan 0.000 0.495 189 K N 0.962 121.343 120.400 -0.031 0.000 2.493 189 K HA 0.468 4.789 4.320 0.002 0.000 0.207 189 K C -0.413 176.286 176.600 0.166 0.000 1.033 189 K CA -0.088 56.210 56.287 0.018 0.000 1.161 189 K CB 0.011 32.486 32.500 -0.042 0.000 0.873 189 K HN 0.502 nan 8.250 nan 0.000 0.491 190 I N 0.719 121.347 120.570 0.097 0.000 2.404 190 I HA 0.242 4.414 4.170 0.002 0.000 0.293 190 I C 1.454 177.583 176.117 0.019 0.000 0.992 190 I CA -0.431 60.912 61.300 0.072 0.000 1.149 190 I CB 1.806 39.829 38.000 0.037 0.000 1.315 190 I HN -0.140 nan 8.210 nan 0.000 0.446 191 M N 4.225 123.836 119.600 0.019 0.000 2.193 191 M HA 0.013 4.494 4.480 0.002 0.000 0.265 191 M C 1.179 177.466 176.300 -0.021 0.000 1.071 191 M CA 1.164 56.465 55.300 0.001 0.000 1.140 191 M CB -0.214 32.392 32.600 0.010 0.000 1.369 191 M HN 0.553 nan 8.290 nan 0.000 0.423 192 R N 1.743 122.232 120.500 -0.017 0.000 2.726 192 R HA 0.247 4.588 4.340 0.002 0.000 0.272 192 R C -0.196 176.066 176.300 -0.062 0.000 1.097 192 R CA -0.448 55.632 56.100 -0.032 0.000 1.198 192 R CB 0.546 30.844 30.300 -0.004 0.000 1.114 192 R HN -0.049 nan 8.270 nan 0.000 0.550 193 K N 1.861 122.189 120.400 -0.119 0.000 2.227 193 K HA 0.212 4.533 4.320 0.002 0.000 0.280 193 K C -0.349 176.257 176.600 0.010 0.000 1.041 193 K CA -0.496 55.680 56.287 -0.185 0.000 0.905 193 K CB 0.760 32.919 32.500 -0.569 0.000 1.068 193 K HN 0.478 nan 8.250 nan 0.000 0.470 194 L N 3.884 125.149 121.223 0.069 0.000 2.461 194 L HA 0.054 4.396 4.340 0.002 0.000 0.272 194 L C 0.814 177.858 176.870 0.290 0.000 1.197 194 L CA -0.198 54.749 54.840 0.177 0.000 0.836 194 L CB 0.517 42.702 42.059 0.210 0.000 1.105 194 L HN 0.652 nan 8.230 nan 0.000 0.477 195 E N 3.287 123.631 120.200 0.239 0.000 2.418 195 E HA -0.013 4.339 4.350 0.002 0.000 0.261 195 E C -1.580 175.117 176.600 0.160 0.000 1.070 195 E CA -1.474 55.017 56.400 0.152 0.000 0.931 195 E CB 0.296 30.022 29.700 0.043 0.000 0.954 195 E HN 0.362 nan 8.360 nan 0.000 0.439 196 P HA -0.172 nan 4.420 nan 0.000 0.216 196 P C 0.720 178.089 177.300 0.116 0.000 1.153 196 P CA 1.421 64.597 63.100 0.127 0.000 0.858 196 P CB 0.322 32.062 31.700 0.065 0.000 0.789 197 E N -0.526 119.705 120.200 0.052 0.000 2.150 197 E HA -0.150 4.201 4.350 0.002 0.000 0.193 197 E C 1.913 178.496 176.600 -0.029 0.000 0.985 197 E CA 0.991 57.392 56.400 0.001 0.000 0.814 197 E CB -0.560 29.126 29.700 -0.022 0.000 0.752 197 E HN 0.433 nan 8.360 nan 0.000 0.466 198 E N -0.262 119.970 120.200 0.054 0.000 2.046 198 E HA -0.134 4.218 4.350 0.002 0.000 0.190 198 E C 1.725 178.360 176.600 0.058 0.000 0.982 198 E CA 0.671 57.120 56.400 0.081 0.000 0.800 198 E CB -0.214 29.593 29.700 0.179 0.000 0.756 198 E HN 0.197 nan 8.360 nan 0.000 0.449 199 F N 1.790 121.778 119.950 0.063 0.000 2.161 199 F HA -0.217 4.311 4.527 0.002 0.000 0.300 199 F C 2.152 177.969 175.800 0.028 0.000 1.089 199 F CA 1.385 59.448 58.000 0.106 0.000 1.282 199 F CB -0.316 38.732 39.000 0.080 0.000 1.010 199 F HN -0.054 nan 8.300 nan 0.000 0.485 200 A N 0.105 122.882 122.820 -0.071 0.000 1.972 200 A HA -0.027 4.295 4.320 0.002 0.000 0.219 200 A C 2.405 179.825 177.584 -0.274 0.000 1.169 200 A CA 1.573 53.519 52.037 -0.153 0.000 0.635 200 A CB -1.449 17.525 19.000 -0.042 0.000 0.810 200 A HN 0.472 nan 8.150 nan 0.000 0.446 201 A N -1.521 121.012 122.820 -0.478 0.000 1.969 201 A HA -0.017 4.305 4.320 0.002 0.000 0.218 201 A C 2.018 179.222 177.584 -0.633 0.000 1.169 201 A CA 1.450 53.014 52.037 -0.789 0.000 0.635 201 A CB -0.643 17.285 19.000 -1.787 0.000 0.810 201 A HN 0.562 nan 8.150 nan 0.000 0.445 202 Y N -1.239 118.782 120.300 -0.465 0.000 2.286 202 Y HA 0.017 4.568 4.550 0.002 0.000 0.293 202 Y C 2.099 177.808 175.900 -0.317 0.000 1.124 202 Y CA 0.889 58.780 58.100 -0.349 0.000 1.178 202 Y CB -0.433 37.814 38.460 -0.355 0.000 1.010 202 Y HN 0.314 nan 8.280 nan 0.000 0.536 203 L N 0.314 121.328 121.223 -0.348 0.000 2.156 203 L HA -0.109 4.232 4.340 0.002 0.000 0.208 203 L C 2.211 179.015 176.870 -0.111 0.000 1.095 203 L CA 1.630 56.324 54.840 -0.243 0.000 0.770 203 L CB -0.620 41.227 42.059 -0.352 0.000 0.914 203 L HN 0.085 nan 8.230 nan 0.000 0.439 204 E N 0.198 120.331 120.200 -0.112 0.000 2.065 204 E HA -0.206 4.146 4.350 0.002 0.000 0.201 204 E C -0.462 176.015 176.600 -0.205 0.000 1.016 204 E CA 2.236 58.585 56.400 -0.085 0.000 0.818 204 E CB -1.321 28.413 29.700 0.056 0.000 0.749 204 E HN 0.360 nan 8.360 nan 0.000 0.453 205 P HA -0.084 nan 4.420 nan 0.000 0.220 205 P C 0.175 177.116 177.300 -0.599 0.000 1.148 205 P CA 1.099 63.824 63.100 -0.624 0.000 0.803 205 P CB 0.018 31.119 31.700 -0.999 0.000 0.782 206 F N -1.291 118.636 119.950 -0.038 0.000 2.708 206 F HA 0.338 4.866 4.527 0.002 0.000 0.300 206 F C 1.803 177.596 175.800 -0.012 0.000 1.118 206 F CA -0.696 57.291 58.000 -0.020 0.000 1.307 206 F CB -0.457 38.542 39.000 -0.000 0.000 0.986 206 F HN -0.205 nan 8.300 nan 0.000 0.522 207 K N 0.367 120.812 120.400 0.075 0.000 2.097 207 K HA -0.074 4.247 4.320 0.002 0.000 0.205 207 K C 0.599 177.239 176.600 0.068 0.000 1.050 207 K CA 1.025 57.347 56.287 0.058 0.000 0.938 207 K CB 0.230 32.737 32.500 0.012 0.000 0.718 207 K HN 0.071 nan 8.250 nan 0.000 0.442 208 E N 1.635 121.871 120.200 0.059 0.000 2.349 208 E HA 0.093 4.444 4.350 0.002 0.000 0.265 208 E C -0.527 176.118 176.600 0.074 0.000 1.064 208 E CA -0.048 56.385 56.400 0.055 0.000 0.886 208 E CB 1.249 30.970 29.700 0.035 0.000 1.036 208 E HN 0.125 nan 8.360 nan 0.000 0.413 209 K N 0.323 120.759 120.400 0.060 0.000 2.168 209 K HA 0.444 4.765 4.320 0.002 0.000 0.258 209 K C 0.683 177.315 176.600 0.054 0.000 1.010 209 K CA 0.283 56.605 56.287 0.059 0.000 0.929 209 K CB 0.529 33.057 32.500 0.046 0.000 0.998 209 K HN 0.739 nan 8.250 nan 0.000 0.479 210 G N 1.177 110.008 108.800 0.051 0.000 2.466 210 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 210 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 210 G C 0.575 175.502 174.900 0.047 0.000 1.237 210 G CA 0.232 45.358 45.100 0.043 0.000 0.954 210 G HN 0.622 nan 8.290 nan 0.000 0.580 211 E N -0.415 119.812 120.200 0.044 0.000 2.209 211 E HA -0.008 4.343 4.350 0.002 0.000 0.196 211 E C 2.536 179.166 176.600 0.051 0.000 0.993 211 E CA 1.967 58.395 56.400 0.046 0.000 0.819 211 E CB -0.252 29.479 29.700 0.050 0.000 0.745 211 E HN 1.111 nan 8.360 nan 0.000 0.477 212 V N 0.452 120.407 119.914 0.067 0.000 2.688 212 V HA -0.220 3.901 4.120 0.002 0.000 0.256 212 V C 1.626 177.820 176.094 0.166 0.000 1.084 212 V CA 1.924 64.283 62.300 0.098 0.000 1.103 212 V CB -0.289 31.595 31.823 0.101 0.000 0.688 212 V HN 0.250 nan 8.190 nan 0.000 0.480 213 R N -0.780 119.773 120.500 0.088 0.000 2.310 213 R HA 0.064 4.405 4.340 0.002 0.000 0.202 213 R C 2.118 178.314 176.300 -0.172 0.000 0.933 213 R CA 0.155 56.207 56.100 -0.080 0.000 1.054 213 R CB -0.188 30.074 30.300 -0.063 0.000 0.985 213 R HN 0.333 nan 8.270 nan 0.000 0.489 214 R N 2.108 122.543 120.500 -0.109 0.000 2.113 214 R HA -0.117 4.224 4.340 0.002 0.000 0.244 214 R C -0.979 175.198 176.300 -0.205 0.000 1.142 214 R CA 1.801 57.837 56.100 -0.107 0.000 0.953 214 R CB -1.285 29.007 30.300 -0.014 0.000 0.860 214 R HN 0.108 nan 8.270 nan 0.000 0.438 215 P HA -0.120 nan 4.420 nan 0.000 0.218 215 P C 0.891 178.078 177.300 -0.189 0.000 1.148 215 P CA 2.197 65.076 63.100 -0.369 0.000 0.822 215 P CB -0.332 31.157 31.700 -0.352 0.000 0.784 216 T N -3.889 110.535 114.554 -0.217 0.000 3.055 216 T HA -0.024 4.327 4.350 0.002 0.000 0.265 216 T C 1.571 176.203 174.700 -0.114 0.000 1.111 216 T CA 0.411 62.417 62.100 -0.156 0.000 1.118 216 T CB -0.774 67.922 68.868 -0.286 0.000 0.909 216 T HN -0.059 nan 8.240 nan 0.000 0.501 217 L N 1.146 122.340 121.223 -0.049 0.000 2.168 217 L HA 0.361 4.703 4.340 0.002 0.000 0.203 217 L C 2.510 179.368 176.870 -0.021 0.000 1.078 217 L CA 1.198 56.057 54.840 0.032 0.000 0.780 217 L CB -0.705 41.389 42.059 0.057 0.000 0.939 217 L HN 0.168 nan 8.230 nan 0.000 0.451 218 S N -0.987 114.661 115.700 -0.085 0.000 2.383 218 S HA -0.184 4.288 4.470 0.002 0.000 0.227 218 S C 1.622 176.114 174.600 -0.181 0.000 1.026 218 S CA 1.500 59.620 58.200 -0.134 0.000 0.981 218 S CB -0.580 62.515 63.200 -0.175 0.000 0.818 218 S HN 0.573 nan 8.310 nan 0.000 0.472 219 W N 2.321 123.473 121.300 -0.247 0.000 2.332 219 W HA -0.109 4.553 4.660 0.003 0.000 0.321 219 W C -0.611 175.710 176.519 -0.330 0.000 1.219 219 W CA 0.761 57.818 57.345 -0.481 0.000 1.277 219 W CB -1.288 27.916 29.460 -0.427 0.000 1.161 219 W HN 0.244 nan 8.180 nan 0.000 0.476 220 P HA -0.142 nan 4.420 nan 0.000 0.220 220 P C 0.800 178.212 177.300 0.187 0.000 1.148 220 P CA 1.628 64.839 63.100 0.185 0.000 0.803 220 P CB -0.240 31.494 31.700 0.057 0.000 0.782 221 R N -0.018 120.540 120.500 0.097 0.000 2.237 221 R HA -0.043 4.298 4.340 0.002 0.000 0.219 221 R C 1.815 178.159 176.300 0.072 0.000 1.080 221 R CA 0.678 56.825 56.100 0.079 0.000 0.995 221 R CB -0.271 30.050 30.300 0.034 0.000 0.875 221 R HN 0.256 nan 8.270 nan 0.000 0.462 222 E N 0.859 121.084 120.200 0.041 0.000 2.481 222 E HA -0.031 4.320 4.350 0.002 0.000 0.195 222 E C 0.724 177.523 176.600 0.332 0.000 1.047 222 E CA -0.023 56.405 56.400 0.047 0.000 0.867 222 E CB -0.039 29.484 29.700 -0.295 0.000 0.858 222 E HN 0.364 nan 8.360 nan 0.000 0.513 223 I N 3.965 124.790 120.570 0.425 0.000 2.996 223 I HA -0.097 4.075 4.170 0.002 0.000 0.310 223 I C -1.792 174.498 176.117 0.289 0.000 1.225 223 I CA -0.738 60.829 61.300 0.445 0.000 1.442 223 I CB 0.755 38.934 38.000 0.299 0.000 1.334 223 I HN -0.192 nan 8.210 nan 0.000 0.550 224 P HA 0.116 nan 4.420 nan 0.000 0.225 224 P C -0.598 176.757 177.300 0.092 0.000 1.768 224 P CA 0.035 63.225 63.100 0.150 0.000 0.943 224 P CB -0.291 31.477 31.700 0.114 0.000 1.936 225 L N 0.990 122.272 121.223 0.099 0.000 2.361 225 L HA 0.048 4.389 4.340 0.002 0.000 0.278 225 L C 2.094 178.997 176.870 0.055 0.000 1.113 225 L CA -0.470 54.415 54.840 0.075 0.000 0.849 225 L CB 1.012 43.119 42.059 0.081 0.000 1.155 225 L HN -0.044 nan 8.230 nan 0.000 0.452 226 V N 2.102 122.040 119.914 0.041 0.000 2.282 226 V HA -0.202 3.919 4.120 0.002 0.000 0.249 226 V C 1.112 177.223 176.094 0.029 0.000 1.057 226 V CA 1.535 63.852 62.300 0.028 0.000 1.032 226 V CB -0.533 31.303 31.823 0.021 0.000 0.645 226 V HN 0.644 nan 8.190 nan 0.000 0.447 227 K N 0.643 121.063 120.400 0.033 0.000 2.250 227 K HA 0.479 4.800 4.320 0.002 0.000 0.280 227 K C 0.847 177.469 176.600 0.036 0.000 1.098 227 K CA 0.491 56.796 56.287 0.030 0.000 0.916 227 K CB 0.175 32.691 32.500 0.028 0.000 1.209 227 K HN 0.479 nan 8.250 nan 0.000 0.461 228 G N 1.877 110.697 108.800 0.034 0.000 2.195 228 G HA2 -0.220 3.741 3.960 0.002 0.000 0.224 228 G HA3 -0.220 3.741 3.960 0.002 0.000 0.224 228 G C 0.553 175.481 174.900 0.047 0.000 0.990 228 G CA -0.219 44.904 45.100 0.037 0.000 0.639 228 G HN 0.780 nan 8.290 nan 0.000 0.514 229 G N 0.212 109.044 108.800 0.053 0.000 2.507 229 G HA2 0.495 4.456 3.960 0.002 0.000 0.271 229 G HA3 0.495 4.456 3.960 0.002 0.000 0.271 229 G C 0.199 175.131 174.900 0.054 0.000 1.189 229 G CA -0.491 44.650 45.100 0.068 0.000 0.859 229 G HN 0.245 nan 8.290 nan 0.000 0.542 230 K N 2.187 122.623 120.400 0.060 0.000 2.437 230 K HA -0.009 4.312 4.320 0.002 0.000 0.277 230 K C -1.560 175.060 176.600 0.033 0.000 1.073 230 K CA -0.832 55.480 56.287 0.041 0.000 1.105 230 K CB 1.441 33.964 32.500 0.038 0.000 0.881 230 K HN 0.183 nan 8.250 nan 0.000 0.475 231 P HA -0.200 nan 4.420 nan 0.000 0.216 231 P C 0.740 178.044 177.300 0.006 0.000 1.150 231 P CA 1.305 64.412 63.100 0.013 0.000 0.837 231 P CB 0.192 31.898 31.700 0.010 0.000 0.786 232 D N -0.762 119.641 120.400 0.006 0.000 2.144 232 D HA -0.108 4.533 4.640 0.002 0.000 0.200 232 D C 1.759 178.053 176.300 -0.010 0.000 0.978 232 D CA 1.040 55.039 54.000 -0.003 0.000 0.833 232 D CB -1.341 39.458 40.800 -0.002 0.000 0.961 232 D HN 0.053 nan 8.370 nan 0.000 0.470 233 V N 0.655 120.576 119.914 0.013 0.000 2.379 233 V HA -0.167 3.954 4.120 0.002 0.000 0.245 233 V C 2.850 178.957 176.094 0.020 0.000 1.044 233 V CA 0.996 63.319 62.300 0.040 0.000 1.036 233 V CB -0.324 31.569 31.823 0.117 0.000 0.664 233 V HN 0.106 nan 8.190 nan 0.000 0.453 234 V N -0.067 119.859 119.914 0.019 0.000 2.324 234 V HA -0.345 3.776 4.120 0.002 0.000 0.250 234 V C 2.507 178.562 176.094 -0.065 0.000 1.060 234 V CA 2.409 64.702 62.300 -0.011 0.000 1.042 234 V CB -0.672 31.153 31.823 0.004 0.000 0.650 234 V HN 0.544 nan 8.190 nan 0.000 0.450 235 Q N -0.111 119.655 119.800 -0.056 0.000 2.079 235 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 235 Q C 1.960 177.880 176.000 -0.133 0.000 0.974 235 Q CA 1.734 57.490 55.803 -0.077 0.000 0.840 235 Q CB -0.406 28.308 28.738 -0.040 0.000 0.898 235 Q HN 0.647 nan 8.270 nan 0.000 0.430 236 I N -0.753 119.739 120.570 -0.129 0.000 2.163 236 I HA -0.306 3.866 4.170 0.002 0.000 0.243 236 I C 1.986 177.876 176.117 -0.378 0.000 1.085 236 I CA 1.104 62.301 61.300 -0.172 0.000 1.347 236 I CB -0.270 37.615 38.000 -0.193 0.000 1.044 236 I HN 0.069 nan 8.210 nan 0.000 0.408 237 V N 0.451 120.089 119.914 -0.461 0.000 2.358 237 V HA -0.235 3.886 4.120 0.002 0.000 0.246 237 V C 2.520 178.213 176.094 -0.669 0.000 1.047 237 V CA 1.675 63.438 62.300 -0.895 0.000 1.035 237 V CB -0.758 30.817 31.823 -0.413 0.000 0.658 237 V HN 0.344 nan 8.190 nan 0.000 0.452 238 R N 0.300 120.593 120.500 -0.345 0.000 2.096 238 R HA -0.193 4.149 4.340 0.002 0.000 0.240 238 R C 2.290 178.434 176.300 -0.260 0.000 1.139 238 R CA 1.897 57.858 56.100 -0.230 0.000 0.952 238 R CB -0.533 29.684 30.300 -0.139 0.000 0.854 238 R HN 0.526 nan 8.270 nan 0.000 0.436 239 N N 0.467 118.966 118.700 -0.334 0.000 2.043 239 N HA -0.202 4.540 4.740 0.002 0.000 0.193 239 N C 1.779 176.953 175.510 -0.560 0.000 1.037 239 N CA 1.746 54.505 53.050 -0.485 0.000 0.851 239 N CB -0.668 37.419 38.487 -0.668 0.000 1.027 239 N HN 0.410 nan 8.380 nan 0.000 0.422 240 Y N 0.598 120.633 120.300 -0.441 0.000 2.373 240 Y HA 0.116 4.668 4.550 0.002 0.000 0.293 240 Y C 1.812 177.627 175.900 -0.143 0.000 1.129 240 Y CA 0.692 58.669 58.100 -0.205 0.000 1.226 240 Y CB -1.080 37.389 38.460 0.015 0.000 1.000 240 Y HN 0.048 nan 8.280 nan 0.000 0.549 241 N N 1.402 120.081 118.700 -0.035 0.000 2.058 241 N HA -0.211 4.531 4.740 0.002 0.000 0.191 241 N C 2.035 177.528 175.510 -0.028 0.000 1.037 241 N CA 1.679 54.728 53.050 -0.002 0.000 0.848 241 N CB -0.240 38.244 38.487 -0.005 0.000 1.021 241 N HN 0.519 nan 8.380 nan 0.000 0.422 242 A N 0.497 123.299 122.820 -0.029 0.000 1.908 242 A HA -0.218 4.103 4.320 0.002 0.000 0.218 242 A C 2.175 179.774 177.584 0.026 0.000 1.181 242 A CA 1.584 53.623 52.037 0.003 0.000 0.627 242 A CB -1.305 17.699 19.000 0.007 0.000 0.818 242 A HN 0.662 nan 8.150 nan 0.000 0.445 243 Y N 0.420 120.695 120.300 -0.041 0.000 2.145 243 Y HA -0.152 4.400 4.550 0.003 0.000 0.286 243 Y C 1.866 177.698 175.900 -0.114 0.000 1.145 243 Y CA 1.884 59.994 58.100 0.018 0.000 1.148 243 Y CB -0.507 38.084 38.460 0.217 0.000 0.981 243 Y HN 0.185 nan 8.280 nan 0.000 0.507 244 L N 0.250 121.080 121.223 -0.656 0.000 2.083 244 L HA -0.197 4.145 4.340 0.002 0.000 0.209 244 L C 2.617 179.063 176.870 -0.707 0.000 1.083 244 L CA 1.499 55.690 54.840 -1.081 0.000 0.752 244 L CB -0.501 40.537 42.059 -1.701 0.000 0.899 244 L HN 0.155 nan 8.230 nan 0.000 0.433 245 R N -0.262 120.046 120.500 -0.320 0.000 2.241 245 R HA -0.062 4.279 4.340 0.002 0.000 0.224 245 R C 1.691 177.956 176.300 -0.057 0.000 1.101 245 R CA 0.987 57.085 56.100 -0.003 0.000 0.995 245 R CB -0.170 30.183 30.300 0.088 0.000 0.870 245 R HN 0.318 nan 8.270 nan 0.000 0.463 246 A N 0.463 123.202 122.820 -0.135 0.000 2.430 246 A HA 0.052 4.373 4.320 0.002 0.000 0.243 246 A C 0.727 178.237 177.584 -0.124 0.000 1.254 246 A CA -0.245 51.742 52.037 -0.083 0.000 0.914 246 A CB 0.434 19.418 19.000 -0.028 0.000 0.998 246 A HN 0.167 nan 8.150 nan 0.000 0.515 247 S N 0.077 115.634 115.700 -0.238 0.000 3.548 247 S HA 0.147 4.618 4.470 0.002 0.000 0.195 247 S C -0.028 174.501 174.600 -0.119 0.000 1.432 247 S CA -0.384 57.666 58.200 -0.250 0.000 1.087 247 S CB -0.253 62.633 63.200 -0.523 0.000 1.337 247 S HN 0.399 nan 8.310 nan 0.000 0.505 248 D N 1.859 122.225 120.400 -0.056 0.000 2.218 248 D HA -0.108 4.533 4.640 0.002 0.000 0.204 248 D C 0.434 176.733 176.300 -0.002 0.000 0.976 248 D CA 0.965 54.955 54.000 -0.017 0.000 0.853 248 D CB 0.055 40.853 40.800 -0.002 0.000 0.939 248 D HN 0.549 nan 8.370 nan 0.000 0.481 249 D N 0.390 120.789 120.400 -0.002 0.000 2.340 249 D HA 0.011 4.652 4.640 0.002 0.000 0.220 249 D C 0.461 176.776 176.300 0.024 0.000 1.039 249 D CA -0.053 53.956 54.000 0.014 0.000 0.866 249 D CB 0.373 41.185 40.800 0.019 0.000 0.913 249 D HN 0.121 nan 8.370 nan 0.000 0.523 250 L N 2.716 123.948 121.223 0.015 0.000 2.264 250 L HA 0.358 4.700 4.340 0.002 0.000 0.287 250 L C -2.598 174.316 176.870 0.074 0.000 1.039 250 L CA -2.144 52.721 54.840 0.041 0.000 0.829 250 L CB 1.010 43.074 42.059 0.007 0.000 1.211 250 L HN -0.308 nan 8.230 nan 0.000 0.427 251 P HA 0.248 nan 4.420 nan 0.000 0.271 251 P C -1.385 176.122 177.300 0.345 0.000 1.216 251 P CA -0.108 63.111 63.100 0.198 0.000 0.776 251 P CB 0.620 32.404 31.700 0.140 0.000 0.881 252 K N 1.670 122.248 120.400 0.296 0.000 2.477 252 K HA 0.675 4.996 4.320 0.002 0.000 0.255 252 K C -1.248 175.250 176.600 -0.169 0.000 0.952 252 K CA -0.995 55.390 56.287 0.163 0.000 0.826 252 K CB 2.068 34.661 32.500 0.155 0.000 1.331 252 K HN 0.230 nan 8.250 nan 0.000 0.437 253 L N 2.453 123.397 121.223 -0.465 0.000 2.381 253 L HA 0.524 4.865 4.340 0.002 0.000 0.274 253 L C -1.736 174.960 176.870 -0.290 0.000 0.988 253 L CA -0.528 53.929 54.840 -0.638 0.000 0.824 253 L CB 1.163 42.487 42.059 -1.225 0.000 1.263 253 L HN 0.606 nan 8.230 nan 0.000 0.410 254 F N 6.430 126.100 119.950 -0.466 0.000 2.402 254 F HA 0.609 5.137 4.527 0.002 0.000 0.355 254 F C -0.628 175.001 175.800 -0.285 0.000 1.123 254 F CA -0.879 56.839 58.000 -0.470 0.000 1.021 254 F CB 0.880 39.623 39.000 -0.427 0.000 1.160 254 F HN 0.332 nan 8.300 nan 0.000 0.451 255 I N 5.934 125.988 120.570 -0.859 0.000 2.291 255 I HA 0.200 4.371 4.170 0.002 0.000 0.290 255 I C -0.036 175.525 176.117 -0.927 0.000 1.050 255 I CA -0.412 60.496 61.300 -0.654 0.000 1.245 255 I CB 0.935 38.743 38.000 -0.319 0.000 1.405 255 I HN 0.600 nan 8.210 nan 0.000 0.478 256 E N 4.863 124.652 120.200 -0.685 0.000 2.283 256 E HA 0.207 4.559 4.350 0.002 0.000 0.278 256 E C -0.563 175.923 176.600 -0.190 0.000 1.027 256 E CA -0.320 55.822 56.400 -0.430 0.000 0.843 256 E CB 1.264 30.912 29.700 -0.087 0.000 1.062 256 E HN 0.510 nan 8.360 nan 0.000 0.401 257 S N 3.045 118.684 115.700 -0.102 0.000 2.537 257 S HA 0.130 4.601 4.470 0.002 0.000 0.275 257 S C -0.956 173.651 174.600 0.013 0.000 1.272 257 S CA -0.624 57.559 58.200 -0.029 0.000 1.050 257 S CB 0.881 64.089 63.200 0.013 0.000 0.961 257 S HN 0.546 nan 8.310 nan 0.000 0.496 258 D N 3.952 124.362 120.400 0.018 0.000 2.471 258 D HA 0.421 5.062 4.640 0.002 0.000 0.245 258 D C -1.764 174.560 176.300 0.040 0.000 1.116 258 D CA -2.063 51.955 54.000 0.029 0.000 0.853 258 D CB 1.803 42.615 40.800 0.020 0.000 1.123 258 D HN 0.246 nan 8.370 nan 0.000 0.540 259 P HA 0.195 nan 4.420 nan 0.000 0.245 259 P C 0.724 178.078 177.300 0.089 0.000 1.206 259 P CA 0.367 63.506 63.100 0.064 0.000 0.781 259 P CB 0.345 32.089 31.700 0.073 0.000 0.994 260 G N 1.174 110.039 108.800 0.109 0.000 2.750 260 G HA2 -0.192 3.769 3.960 0.002 0.000 0.228 260 G HA3 -0.192 3.769 3.960 0.002 0.000 0.228 260 G C -1.136 173.922 174.900 0.263 0.000 1.367 260 G CA -0.231 44.965 45.100 0.159 0.000 0.871 260 G HN 0.397 nan 8.290 nan 0.000 0.560 261 F N -0.542 119.487 119.950 0.132 0.000 2.659 261 F HA 0.613 5.141 4.527 0.002 0.000 0.342 261 F C 0.187 176.163 175.800 0.293 0.000 1.168 261 F CA -1.175 56.929 58.000 0.172 0.000 1.003 261 F CB 0.475 39.507 39.000 0.054 0.000 1.267 261 F HN 1.044 nan 8.300 nan 0.000 0.463 262 F N 2.208 121.950 119.950 -0.346 0.000 3.100 262 F HA -0.262 4.266 4.527 0.002 0.000 0.283 262 F C 1.123 176.754 175.800 -0.283 0.000 0.900 262 F CA 1.135 58.904 58.000 -0.385 0.000 1.010 262 F CB -2.247 36.364 39.000 -0.649 0.000 1.029 262 F HN 0.565 nan 8.300 nan 0.000 0.637 263 S N -0.891 114.807 115.700 -0.003 0.000 2.634 263 S HA 0.069 4.541 4.470 0.002 0.000 0.221 263 S C 1.626 176.228 174.600 0.002 0.000 0.952 263 S CA -0.026 58.184 58.200 0.017 0.000 0.930 263 S CB -0.021 63.232 63.200 0.088 0.000 0.780 263 S HN 0.425 nan 8.310 nan 0.000 0.498 264 N N 2.657 121.323 118.700 -0.056 0.000 2.188 264 N HA -0.008 4.733 4.740 0.002 0.000 0.184 264 N C 1.807 177.248 175.510 -0.116 0.000 1.018 264 N CA 1.174 54.168 53.050 -0.094 0.000 0.858 264 N CB -0.343 38.051 38.487 -0.156 0.000 0.989 264 N HN 0.472 nan 8.380 nan 0.000 0.426 265 A N 1.147 123.896 122.820 -0.118 0.000 2.014 265 A HA -0.026 4.295 4.320 0.002 0.000 0.218 265 A C 2.037 179.559 177.584 -0.104 0.000 1.163 265 A CA 0.624 52.586 52.037 -0.124 0.000 0.652 265 A CB -0.234 18.705 19.000 -0.101 0.000 0.808 265 A HN 0.062 nan 8.150 nan 0.000 0.449 266 I N 0.035 120.574 120.570 -0.052 0.000 2.202 266 I HA -0.164 4.007 4.170 0.002 0.000 0.242 266 I C 2.516 178.544 176.117 -0.148 0.000 1.091 266 I CA 1.179 62.465 61.300 -0.023 0.000 1.368 266 I CB -1.516 36.558 38.000 0.124 0.000 1.058 266 I HN 0.150 nan 8.210 nan 0.000 0.410 267 V N 0.800 120.664 119.914 -0.085 0.000 2.295 267 V HA -0.201 3.921 4.120 0.002 0.000 0.246 267 V C 2.557 178.486 176.094 -0.276 0.000 1.049 267 V CA 1.554 63.753 62.300 -0.168 0.000 1.024 267 V CB -0.698 31.133 31.823 0.014 0.000 0.648 267 V HN 0.311 nan 8.190 nan 0.000 0.447 268 E N 0.873 120.942 120.200 -0.219 0.000 2.110 268 E HA -0.145 4.206 4.350 0.002 0.000 0.193 268 E C 2.337 178.769 176.600 -0.280 0.000 0.988 268 E CA 1.464 57.727 56.400 -0.229 0.000 0.804 268 E CB -0.845 28.739 29.700 -0.193 0.000 0.745 268 E HN 0.611 nan 8.360 nan 0.000 0.458 269 G N 1.085 109.700 108.800 -0.309 0.000 2.404 269 G HA2 -0.201 3.761 3.960 0.002 0.000 0.215 269 G HA3 -0.201 3.761 3.960 0.002 0.000 0.215 269 G C 1.752 176.219 174.900 -0.722 0.000 1.174 269 G CA 1.273 46.130 45.100 -0.405 0.000 0.780 269 G HN 0.405 nan 8.290 nan 0.000 0.537 270 A N 0.790 123.189 122.820 -0.702 0.000 1.978 270 A HA -0.037 4.285 4.320 0.002 0.000 0.220 270 A C 2.248 179.537 177.584 -0.492 0.000 1.170 270 A CA 1.894 53.448 52.037 -0.805 0.000 0.636 270 A CB -0.329 17.892 19.000 -1.299 0.000 0.810 270 A HN 0.392 nan 8.150 nan 0.000 0.448 271 K N -0.371 119.853 120.400 -0.293 0.000 2.365 271 K HA -0.050 4.271 4.320 0.002 0.000 0.199 271 K C 1.460 178.011 176.600 -0.082 0.000 1.045 271 K CA 1.053 57.309 56.287 -0.051 0.000 0.962 271 K CB -0.053 32.341 32.500 -0.177 0.000 0.759 271 K HN 0.436 nan 8.250 nan 0.000 0.469 272 K N 0.070 120.322 120.400 -0.246 0.000 2.486 272 K HA 0.023 4.344 4.320 0.002 0.000 0.194 272 K C -0.229 176.430 176.600 0.099 0.000 1.033 272 K CA 0.297 56.515 56.287 -0.115 0.000 1.004 272 K CB 0.196 32.609 32.500 -0.145 0.000 0.798 272 K HN -0.066 nan 8.250 nan 0.000 0.495 273 F N 2.580 122.501 119.950 -0.048 0.000 2.411 273 F HA 0.254 4.783 4.527 0.002 0.000 0.355 273 F C -1.852 173.924 175.800 -0.040 0.000 1.117 273 F CA -4.088 53.862 58.000 -0.082 0.000 1.139 273 F CB 0.198 39.122 39.000 -0.126 0.000 1.120 273 F HN -0.115 nan 8.300 nan 0.000 0.493 274 P HA 0.029 nan 4.420 nan 0.000 0.274 274 P C 0.109 177.443 177.300 0.057 0.000 1.246 274 P CA -0.160 62.987 63.100 0.078 0.000 0.795 274 P CB 0.645 32.368 31.700 0.038 0.000 1.006 275 N N -0.990 117.741 118.700 0.052 0.000 2.738 275 N HA -0.117 4.624 4.740 0.002 0.000 0.249 275 N C -1.170 174.356 175.510 0.028 0.000 1.047 275 N CA 0.812 53.890 53.050 0.047 0.000 0.707 275 N CB -1.640 36.875 38.487 0.047 0.000 0.937 275 N HN 0.375 nan 8.380 nan 0.000 0.545 276 T N 0.318 114.842 114.554 -0.051 0.000 2.779 276 T HA 0.714 5.065 4.350 0.002 0.000 0.280 276 T C 0.279 174.711 174.700 -0.447 0.000 0.987 276 T CA 0.001 61.938 62.100 -0.273 0.000 0.966 276 T CB 1.562 70.136 68.868 -0.491 0.000 0.933 276 T HN 0.434 nan 8.240 nan 0.000 0.442 277 A N 3.294 125.911 122.820 -0.339 0.000 2.331 277 A HA 0.747 5.069 4.320 0.002 0.000 0.283 277 A C -0.732 176.561 177.584 -0.485 0.000 1.142 277 A CA -0.428 51.449 52.037 -0.267 0.000 0.812 277 A CB -0.029 18.924 19.000 -0.078 0.000 1.074 277 A HN 0.740 nan 8.150 nan 0.000 0.497 278 F N 1.730 121.659 119.950 -0.036 0.000 2.458 278 F HA 0.537 5.066 4.527 0.002 0.000 0.336 278 F C 0.449 176.146 175.800 -0.173 0.000 1.114 278 F CA -0.470 57.501 58.000 -0.047 0.000 0.987 278 F CB 2.114 41.123 39.000 0.015 0.000 1.130 278 F HN 0.552 nan 8.300 nan 0.000 0.458 279 V N 0.164 119.992 119.914 -0.144 0.000 3.141 279 V HA 0.725 4.847 4.120 0.002 0.000 0.312 279 V C -1.318 174.632 176.094 -0.241 0.000 1.157 279 V CA -1.071 61.009 62.300 -0.367 0.000 1.041 279 V CB 2.209 33.409 31.823 -1.037 0.000 1.071 279 V HN 0.751 nan 8.190 nan 0.000 0.441 280 K N 0.736 121.032 120.400 -0.173 0.000 2.464 280 K HA 0.829 5.151 4.320 0.002 0.000 0.253 280 K C -1.421 175.201 176.600 0.037 0.000 0.933 280 K CA -0.502 55.748 56.287 -0.062 0.000 0.801 280 K CB 2.385 34.876 32.500 -0.015 0.000 1.271 280 K HN 1.376 nan 8.250 nan 0.000 0.430 281 V N -0.685 119.240 119.914 0.019 0.000 3.159 281 V HA 0.533 4.655 4.120 0.002 0.000 0.308 281 V C -0.873 175.232 176.094 0.019 0.000 1.190 281 V CA -1.235 61.098 62.300 0.054 0.000 1.037 281 V CB 1.635 33.500 31.823 0.071 0.000 1.060 281 V HN 0.827 nan 8.190 nan 0.000 0.437 282 K N 0.981 121.393 120.400 0.020 0.000 2.451 282 K HA 0.580 4.901 4.320 0.002 0.000 0.280 282 K C 0.089 176.693 176.600 0.008 0.000 1.020 282 K CA 1.105 57.400 56.287 0.014 0.000 1.008 282 K CB 0.171 32.677 32.500 0.010 0.000 0.917 282 K HN 1.690 nan 8.250 nan 0.000 0.478 283 G N 2.311 111.122 108.800 0.019 0.000 2.321 283 G HA2 0.130 4.091 3.960 0.002 0.000 0.298 283 G HA3 0.130 4.091 3.960 0.002 0.000 0.298 283 G C -0.654 174.280 174.900 0.057 0.000 1.385 283 G CA -0.850 44.266 45.100 0.026 0.000 0.856 283 G HN 0.533 nan 8.290 nan 0.000 0.584 284 L N -1.333 119.936 121.223 0.076 0.000 2.814 284 L HA 0.377 4.718 4.340 0.002 0.000 0.182 284 L C 2.067 179.036 176.870 0.165 0.000 1.386 284 L CA 0.734 55.654 54.840 0.133 0.000 1.190 284 L CB -0.231 41.891 42.059 0.106 0.000 1.399 284 L HN 0.745 nan 8.230 nan 0.000 0.685 285 H N -1.015 118.047 119.070 -0.013 0.000 2.430 285 H HA 0.199 4.756 4.556 0.002 0.000 0.297 285 H C 0.380 175.587 175.328 -0.202 0.000 1.016 285 H CA 0.193 56.163 56.048 -0.131 0.000 1.294 285 H CB 0.292 29.829 29.762 -0.374 0.000 1.465 285 H HN 0.080 nan 8.280 nan 0.000 0.547 286 F N 3.041 122.959 119.950 -0.054 0.000 2.669 286 F HA 0.140 4.668 4.527 0.002 0.000 0.353 286 F C 0.624 176.286 175.800 -0.231 0.000 1.192 286 F CA -0.478 57.384 58.000 -0.229 0.000 1.317 286 F CB 0.013 38.923 39.000 -0.149 0.000 1.652 286 F HN 0.171 nan 8.300 nan 0.000 0.608 287 L N -1.157 119.979 121.223 -0.146 0.000 2.261 287 L HA -0.176 4.165 4.340 0.002 0.000 0.216 287 L C 1.790 178.593 176.870 -0.111 0.000 1.114 287 L CA 1.181 55.962 54.840 -0.099 0.000 0.777 287 L CB -1.833 40.169 42.059 -0.095 0.000 0.910 287 L HN 0.234 nan 8.230 nan 0.000 0.440 288 Q N 0.471 120.148 119.800 -0.206 0.000 2.234 288 Q HA -0.139 4.202 4.340 0.002 0.000 0.206 288 Q C 2.043 177.986 176.000 -0.096 0.000 0.980 288 Q CA 1.416 57.109 55.803 -0.182 0.000 0.869 288 Q CB -0.332 28.181 28.738 -0.374 0.000 0.912 288 Q HN 0.586 nan 8.270 nan 0.000 0.436 289 E N -0.087 120.076 120.200 -0.061 0.000 2.442 289 E HA -0.054 4.298 4.350 0.002 0.000 0.195 289 E C 0.530 177.122 176.600 -0.012 0.000 1.030 289 E CA 0.533 56.922 56.400 -0.017 0.000 0.869 289 E CB 0.328 30.037 29.700 0.016 0.000 0.857 289 E HN 0.435 nan 8.360 nan 0.000 0.505 290 D N -0.260 120.130 120.400 -0.016 0.000 2.431 290 D HA 0.117 4.758 4.640 0.002 0.000 0.227 290 D C 0.483 176.771 176.300 -0.020 0.000 1.030 290 D CA 0.407 54.400 54.000 -0.012 0.000 0.897 290 D CB 0.822 41.622 40.800 -0.000 0.000 1.058 290 D HN 0.020 nan 8.370 nan 0.000 0.500 291 A N 1.440 124.247 122.820 -0.022 0.000 3.234 291 A HA 0.299 4.620 4.320 0.002 0.000 0.247 291 A C -1.853 175.721 177.584 -0.017 0.000 0.938 291 A CA -0.691 51.333 52.037 -0.021 0.000 1.039 291 A CB 0.700 19.695 19.000 -0.007 0.000 1.197 291 A HN -0.117 nan 8.150 nan 0.000 0.498 292 P HA -0.158 nan 4.420 nan 0.000 0.217 292 P C 0.472 177.779 177.300 0.013 0.000 1.150 292 P CA 1.261 64.379 63.100 0.031 0.000 0.832 292 P CB 0.312 32.048 31.700 0.062 0.000 0.787 293 D N 0.071 120.454 120.400 -0.028 0.000 2.162 293 D HA -0.104 4.538 4.640 0.002 0.000 0.203 293 D C 1.891 177.991 176.300 -0.334 0.000 0.967 293 D CA 0.984 54.887 54.000 -0.162 0.000 0.840 293 D CB -0.251 40.550 40.800 0.002 0.000 0.972 293 D HN 0.186 nan 8.370 nan 0.000 0.482 294 E N 0.975 121.057 120.200 -0.196 0.000 2.058 294 E HA -0.147 4.204 4.350 0.002 0.000 0.194 294 E C 2.040 178.526 176.600 -0.191 0.000 0.997 294 E CA 0.619 56.870 56.400 -0.248 0.000 0.801 294 E CB -0.279 29.337 29.700 -0.141 0.000 0.746 294 E HN 0.240 nan 8.360 nan 0.000 0.450 295 M N 0.024 119.604 119.600 -0.032 0.000 2.086 295 M HA -0.116 4.366 4.480 0.002 0.000 0.261 295 M C 2.163 178.506 176.300 0.071 0.000 1.067 295 M CA 2.252 57.608 55.300 0.094 0.000 1.116 295 M CB -0.410 32.258 32.600 0.113 0.000 1.348 295 M HN 0.241 nan 8.290 nan 0.000 0.407 296 G N 0.436 109.208 108.800 -0.048 0.000 2.440 296 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 296 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 296 G C 1.554 176.396 174.900 -0.097 0.000 1.154 296 G CA 1.026 46.101 45.100 -0.043 0.000 0.767 296 G HN 0.486 nan 8.290 nan 0.000 0.552 297 K N -0.838 119.377 120.400 -0.309 0.000 2.057 297 K HA -0.021 4.300 4.320 0.002 0.000 0.206 297 K C 2.250 178.838 176.600 -0.021 0.000 1.050 297 K CA 0.920 57.097 56.287 -0.183 0.000 0.935 297 K CB -0.256 32.066 32.500 -0.298 0.000 0.715 297 K HN 0.304 nan 8.250 nan 0.000 0.439 298 Y N 1.286 121.579 120.300 -0.012 0.000 2.145 298 Y HA -0.159 4.392 4.550 0.002 0.000 0.286 298 Y C 2.057 178.006 175.900 0.082 0.000 1.145 298 Y CA 0.797 58.912 58.100 0.025 0.000 1.148 298 Y CB -0.451 38.003 38.460 -0.010 0.000 0.981 298 Y HN -0.011 nan 8.280 nan 0.000 0.507 299 I N -0.221 120.503 120.570 0.256 0.000 2.226 299 I HA -0.320 3.851 4.170 0.002 0.000 0.245 299 I C 2.548 178.821 176.117 0.261 0.000 1.100 299 I CA 1.491 62.938 61.300 0.245 0.000 1.374 299 I CB -0.391 37.740 38.000 0.219 0.000 1.057 299 I HN 0.120 nan 8.210 nan 0.000 0.413 300 K N 1.134 121.657 120.400 0.205 0.000 2.026 300 K HA -0.213 4.108 4.320 0.002 0.000 0.208 300 K C 2.382 179.069 176.600 0.145 0.000 1.048 300 K CA 2.131 58.518 56.287 0.166 0.000 0.929 300 K CB -0.077 32.511 32.500 0.146 0.000 0.713 300 K HN 0.395 nan 8.250 nan 0.000 0.439 301 S N 0.314 116.112 115.700 0.163 0.000 2.368 301 S HA -0.177 4.294 4.470 0.002 0.000 0.224 301 S C 1.937 176.637 174.600 0.166 0.000 1.029 301 S CA 0.950 59.237 58.200 0.145 0.000 0.988 301 S CB -0.780 62.516 63.200 0.161 0.000 0.838 301 S HN 0.426 nan 8.310 nan 0.000 0.462 302 F N 2.979 122.972 119.950 0.073 0.000 2.069 302 F HA -0.101 4.427 4.527 0.002 0.000 0.298 302 F C 2.251 178.070 175.800 0.032 0.000 1.113 302 F CA 1.569 59.597 58.000 0.048 0.000 1.214 302 F CB -0.785 38.242 39.000 0.045 0.000 0.978 302 F HN 0.074 nan 8.300 nan 0.000 0.474 303 V N 0.639 120.529 119.914 -0.040 0.000 2.287 303 V HA -0.318 3.803 4.120 0.002 0.000 0.248 303 V C 2.325 178.328 176.094 -0.151 0.000 1.053 303 V CA 2.375 64.580 62.300 -0.158 0.000 1.027 303 V CB -0.788 31.038 31.823 0.006 0.000 0.646 303 V HN 0.379 nan 8.190 nan 0.000 0.447 304 E N -0.288 119.875 120.200 -0.061 0.000 2.058 304 E HA -0.284 4.067 4.350 0.002 0.000 0.194 304 E C 2.451 179.003 176.600 -0.080 0.000 0.997 304 E CA 1.574 57.943 56.400 -0.052 0.000 0.801 304 E CB -0.228 29.467 29.700 -0.009 0.000 0.746 304 E HN 0.439 nan 8.360 nan 0.000 0.450 305 R N 0.580 121.025 120.500 -0.091 0.000 2.081 305 R HA -0.133 4.209 4.340 0.002 0.000 0.235 305 R C 2.267 178.472 176.300 -0.158 0.000 1.131 305 R CA 1.052 57.094 56.100 -0.095 0.000 0.960 305 R CB -0.112 30.154 30.300 -0.056 0.000 0.856 305 R HN 0.032 nan 8.270 nan 0.000 0.436 306 V N 1.252 120.989 119.914 -0.295 0.000 2.343 306 V HA -0.257 3.864 4.120 0.002 0.000 0.247 306 V C 2.282 178.276 176.094 -0.167 0.000 1.051 306 V CA 1.712 63.833 62.300 -0.298 0.000 1.036 306 V CB -0.335 31.200 31.823 -0.481 0.000 0.654 306 V HN 0.353 nan 8.190 nan 0.000 0.451 307 L N -0.525 120.613 121.223 -0.142 0.000 2.109 307 L HA -0.135 4.206 4.340 0.002 0.000 0.207 307 L C 2.562 179.393 176.870 -0.065 0.000 1.086 307 L CA 1.521 56.307 54.840 -0.091 0.000 0.760 307 L CB -0.563 41.449 42.059 -0.078 0.000 0.910 307 L HN 0.284 nan 8.230 nan 0.000 0.437 308 K N 0.343 120.706 120.400 -0.063 0.000 2.057 308 K HA -0.154 4.167 4.320 0.002 0.000 0.206 308 K C 1.877 178.454 176.600 -0.038 0.000 1.050 308 K CA 1.308 57.570 56.287 -0.042 0.000 0.935 308 K CB 0.061 32.541 32.500 -0.034 0.000 0.715 308 K HN 0.237 nan 8.250 nan 0.000 0.439 309 N N 1.476 120.147 118.700 -0.048 0.000 2.205 309 N HA -0.117 4.624 4.740 0.002 0.000 0.186 309 N C 0.305 175.796 175.510 -0.032 0.000 1.015 309 N CA 0.759 53.786 53.050 -0.037 0.000 0.862 309 N CB -0.144 38.316 38.487 -0.045 0.000 0.986 309 N HN 0.334 nan 8.380 nan 0.000 0.429 310 E N 0.000 120.177 120.200 -0.039 0.000 2.725 310 E HA 0.000 4.351 4.350 0.002 0.000 0.291 310 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 310 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440