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 1na1_1_A DATA FIRST_RESID 17 DATA SEQUENCE TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT YMHFNGSETD DATA SEQUENCE VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL SSLVQLRKKL DATA SEQUENCE ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG APNPKEWDDY DATA SEQUENCE TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DDAETQYGIT DATA SEQUENCE VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR APRALPYTSI DATA SEQUENCE GRTNYPKNTE PVIKKRKGDI KSY 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.786 174.700 0.144 0.000 1.109 17 T CA 0.000 62.127 62.100 0.045 0.000 1.349 17 T CB 0.000 68.888 68.868 0.033 0.000 0.612 18 V N 1.072 121.078 119.914 0.154 0.000 2.607 18 V HA 0.899 5.019 4.120 0.000 0.000 0.289 18 V C 0.997 177.113 176.094 0.035 0.000 1.053 18 V CA 0.399 62.778 62.300 0.130 0.000 0.996 18 V CB 1.088 32.949 31.823 0.063 0.000 0.995 18 V HN 1.112 nan 8.190 nan 0.000 0.476 19 A N 3.592 126.399 122.820 -0.022 0.000 1.973 19 A HA 0.500 4.820 4.320 0.000 0.000 0.210 19 A C 1.167 178.725 177.584 -0.042 0.000 1.200 19 A CA 0.776 52.801 52.037 -0.021 0.000 0.707 19 A CB -0.204 18.783 19.000 -0.022 0.000 0.862 19 A HN 1.774 nan 8.150 nan 0.000 0.461 20 S N -0.406 115.244 115.700 -0.083 0.000 2.566 20 S HA 0.595 5.065 4.470 0.000 0.000 0.273 20 S C -0.455 174.085 174.600 -0.099 0.000 1.157 20 S CA -0.574 57.581 58.200 -0.074 0.000 0.938 20 S CB 0.607 63.765 63.200 -0.070 0.000 1.087 20 S HN 0.855 nan 8.310 nan 0.000 0.474 21 I N 0.157 120.689 120.570 -0.064 0.000 2.934 21 I HA 0.693 4.863 4.170 0.000 0.000 0.315 21 I C 0.310 176.394 176.117 -0.055 0.000 0.997 21 I CA -0.685 60.580 61.300 -0.058 0.000 1.184 21 I CB 1.273 39.256 38.000 -0.028 0.000 1.400 21 I HN 0.586 nan 8.210 nan 0.000 0.549 22 S N 1.853 117.525 115.700 -0.046 0.000 2.499 22 S HA 0.342 4.812 4.470 0.000 0.000 0.275 22 S C -0.324 174.263 174.600 -0.022 0.000 1.257 22 S CA -0.253 57.926 58.200 -0.036 0.000 1.050 22 S CB 0.034 63.216 63.200 -0.030 0.000 0.937 22 S HN 0.649 nan 8.310 nan 0.000 0.490 23 S N 2.917 118.605 115.700 -0.020 0.000 2.614 23 S HA 0.739 5.209 4.470 0.000 0.000 0.288 23 S C 0.164 174.759 174.600 -0.009 0.000 1.137 23 S CA -0.425 57.768 58.200 -0.012 0.000 0.992 23 S CB 1.123 64.316 63.200 -0.012 0.000 1.026 23 S HN 0.859 nan 8.310 nan 0.000 0.486 24 G N 3.486 112.284 108.800 -0.003 0.000 2.857 24 G HA2 0.672 4.632 3.960 0.000 0.000 0.217 24 G HA3 0.672 4.632 3.960 0.000 0.000 0.217 24 G C -2.754 172.148 174.900 0.004 0.000 1.357 24 G CA -1.535 43.565 45.100 -0.001 0.000 1.033 24 G HN 0.553 nan 8.290 nan 0.000 0.571 25 P HA 0.155 nan 4.420 nan 0.000 0.271 25 P C -0.517 176.798 177.300 0.025 0.000 1.212 25 P CA 0.544 63.653 63.100 0.015 0.000 0.788 25 P CB 0.414 32.127 31.700 0.022 0.000 0.865 26 K N 0.676 121.096 120.400 0.034 0.000 2.546 26 K HA 0.427 4.747 4.320 0.000 0.000 0.264 26 K C -1.551 175.110 176.600 0.101 0.000 0.937 26 K CA -0.623 55.695 56.287 0.052 0.000 0.833 26 K CB 1.296 33.811 32.500 0.025 0.000 1.378 26 K HN 0.613 nan 8.250 nan 0.000 0.432 27 H N 1.909 120.977 119.070 -0.002 0.000 2.965 27 H HA 0.159 4.715 4.556 0.000 0.000 0.280 27 H C -1.373 173.954 175.328 -0.001 0.000 1.463 27 H CA -0.336 55.711 56.048 -0.002 0.000 1.531 27 H CB 0.461 30.222 29.762 -0.002 0.000 2.058 27 H HN 0.740 nan 8.280 nan 0.000 0.677 28 T N -1.003 113.663 114.554 0.186 0.000 2.807 28 T HA 0.176 4.526 4.350 0.000 0.000 0.277 28 T C 0.805 175.560 174.700 0.091 0.000 1.006 28 T CA -0.832 61.330 62.100 0.104 0.000 1.006 28 T CB 2.262 71.163 68.868 0.055 0.000 1.274 28 T HN 0.415 nan 8.240 nan 0.000 0.569 29 Q N -0.661 119.169 119.800 0.051 0.000 2.384 29 Q HA 0.266 4.606 4.340 0.000 0.000 0.207 29 Q C 0.148 176.165 176.000 0.028 0.000 0.904 29 Q CA 0.357 56.182 55.803 0.038 0.000 0.933 29 Q CB 0.254 29.005 28.738 0.023 0.000 1.077 29 Q HN 0.421 nan 8.270 nan 0.000 0.522 30 K N 0.935 121.351 120.400 0.027 0.000 2.183 30 K HA 0.190 4.510 4.320 0.000 0.000 0.272 30 K C -1.286 175.324 176.600 0.018 0.000 1.113 30 K CA -0.213 56.085 56.287 0.019 0.000 0.949 30 K CB 0.969 33.479 32.500 0.017 0.000 1.365 30 K HN -0.061 nan 8.250 nan 0.000 0.420 31 V N 6.183 126.106 119.914 0.015 0.000 2.284 31 V HA 0.072 4.192 4.120 0.000 0.000 0.260 31 V C -0.994 175.104 176.094 0.007 0.000 1.084 31 V CA -1.182 61.124 62.300 0.010 0.000 0.894 31 V CB 0.590 32.418 31.823 0.008 0.000 1.119 31 V HN 0.672 nan 8.190 nan 0.000 0.484 32 P HA -0.111 nan 4.420 nan 0.000 0.219 32 P C 1.345 178.646 177.300 0.002 0.000 1.150 32 P CA 1.121 64.224 63.100 0.004 0.000 0.814 32 P CB 0.310 32.012 31.700 0.004 0.000 0.787 33 I N -3.852 116.718 120.570 0.000 0.000 3.646 33 I HA 0.170 4.340 4.170 0.000 0.000 0.301 33 I C 0.456 176.573 176.117 -0.001 0.000 1.276 33 I CA 0.183 61.482 61.300 -0.001 0.000 1.254 33 I CB -0.544 37.454 38.000 -0.004 0.000 1.020 33 I HN -0.211 nan 8.210 nan 0.000 0.473 34 L N 1.504 122.727 121.223 0.001 0.000 2.294 34 L HA 0.470 4.810 4.340 0.000 0.000 0.283 34 L C 0.023 176.894 176.870 0.002 0.000 1.015 34 L CA -0.094 54.746 54.840 0.001 0.000 0.831 34 L CB 1.682 43.742 42.059 0.002 0.000 1.217 34 L HN 0.204 nan 8.230 nan 0.000 0.420 35 T N 2.117 116.672 114.554 0.002 0.000 2.645 35 T HA 0.807 5.157 4.350 0.000 0.000 0.273 35 T C -1.358 173.343 174.700 0.002 0.000 0.960 35 T CA -0.271 61.831 62.100 0.002 0.000 1.051 35 T CB 1.934 70.803 68.868 0.002 0.000 1.366 35 T HN 0.520 nan 8.240 nan 0.000 0.536 36 A N 2.119 124.941 122.820 0.003 0.000 2.855 36 A HA 0.482 4.802 4.320 0.000 0.000 0.313 36 A C 0.278 177.864 177.584 0.003 0.000 1.173 36 A CA -0.541 51.497 52.037 0.002 0.000 0.753 36 A CB -0.008 18.994 19.000 0.003 0.000 1.200 36 A HN 0.731 nan 8.150 nan 0.000 0.442 37 N N 1.470 120.171 118.700 0.002 0.000 2.588 37 N HA -0.154 4.586 4.740 0.000 0.000 0.190 37 N C 1.561 177.072 175.510 0.002 0.000 1.094 37 N CA 1.365 54.416 53.050 0.002 0.000 0.921 37 N CB 0.242 38.729 38.487 0.000 0.000 0.959 37 N HN 0.832 nan 8.380 nan 0.000 0.448 38 E N -0.683 119.519 120.200 0.002 0.000 2.511 38 E HA -0.061 4.289 4.350 0.000 0.000 0.196 38 E C 1.104 177.707 176.600 0.004 0.000 1.066 38 E CA 0.919 57.320 56.400 0.003 0.000 0.871 38 E CB -0.580 29.122 29.700 0.002 0.000 0.863 38 E HN 0.454 nan 8.360 nan 0.000 0.520 39 T N -2.212 112.345 114.554 0.005 0.000 2.951 39 T HA 0.173 4.523 4.350 0.000 0.000 0.268 39 T C 1.673 176.377 174.700 0.007 0.000 1.073 39 T CA 0.952 63.056 62.100 0.006 0.000 1.134 39 T CB -0.097 68.775 68.868 0.006 0.000 0.884 39 T HN 0.373 nan 8.240 nan 0.000 0.479 40 G N 0.871 109.675 108.800 0.006 0.000 2.159 40 G HA2 0.107 4.067 3.960 0.000 0.000 0.227 40 G HA3 0.107 4.067 3.960 0.000 0.000 0.227 40 G C 0.108 175.013 174.900 0.009 0.000 0.986 40 G CA -0.172 44.933 45.100 0.007 0.000 0.651 40 G HN 1.183 nan 8.290 nan 0.000 0.523 41 A N -0.144 122.681 122.820 0.008 0.000 2.337 41 A HA 0.825 5.145 4.320 0.000 0.000 0.329 41 A C 0.254 177.842 177.584 0.007 0.000 1.146 41 A CA 0.285 52.327 52.037 0.009 0.000 0.800 41 A CB 1.199 20.204 19.000 0.010 0.000 1.220 41 A HN 0.654 nan 8.150 nan 0.000 0.472 42 T N 3.368 117.927 114.554 0.007 0.000 3.145 42 T HA 0.280 4.630 4.350 0.000 0.000 0.348 42 T C 0.155 174.859 174.700 0.006 0.000 1.299 42 T CA -0.054 62.049 62.100 0.005 0.000 1.037 42 T CB -0.710 68.161 68.868 0.005 0.000 1.122 42 T HN 0.573 nan 8.240 nan 0.000 0.600 43 M N 5.435 125.038 119.600 0.005 0.000 2.261 43 M HA 0.098 4.578 4.480 0.000 0.000 0.350 43 M C -1.511 174.792 176.300 0.004 0.000 1.343 43 M CA -1.826 53.477 55.300 0.005 0.000 1.003 43 M CB 0.261 32.864 32.600 0.004 0.000 1.848 43 M HN 0.171 nan 8.290 nan 0.000 0.456 44 P HA 0.077 nan 4.420 nan 0.000 0.235 44 P C -0.937 176.364 177.300 0.003 0.000 1.765 44 P CA -0.050 63.053 63.100 0.005 0.000 1.034 44 P CB -0.562 31.142 31.700 0.007 0.000 1.984 45 V N 3.365 123.279 119.914 0.001 0.000 2.614 45 V HA 0.165 4.285 4.120 0.000 0.000 0.291 45 V C 0.933 177.025 176.094 -0.003 0.000 1.049 45 V CA -0.135 62.164 62.300 -0.001 0.000 1.038 45 V CB 0.937 32.759 31.823 -0.002 0.000 0.980 45 V HN 0.252 nan 8.190 nan 0.000 0.481 46 L N 5.171 126.392 121.223 -0.004 0.000 2.319 46 L HA 0.452 4.792 4.340 0.000 0.000 0.267 46 L C -1.718 175.146 176.870 -0.010 0.000 1.011 46 L CA -1.831 53.005 54.840 -0.007 0.000 0.818 46 L CB 1.581 43.636 42.059 -0.007 0.000 1.316 46 L HN 0.320 nan 8.230 nan 0.000 0.432 47 P HA -0.184 nan 4.420 nan 0.000 0.216 47 P C 1.346 178.637 177.300 -0.015 0.000 1.153 47 P CA 1.438 64.529 63.100 -0.016 0.000 0.858 47 P CB 0.128 31.816 31.700 -0.020 0.000 0.789 48 S N -1.870 113.820 115.700 -0.016 0.000 2.584 48 S HA -0.105 4.365 4.470 0.000 0.000 0.240 48 S C 1.230 175.824 174.600 -0.010 0.000 0.975 48 S CA 0.951 59.142 58.200 -0.015 0.000 0.949 48 S CB -0.862 62.328 63.200 -0.017 0.000 0.761 48 S HN 0.152 nan 8.310 nan 0.000 0.536 49 D N 1.132 121.527 120.400 -0.008 0.000 2.392 49 D HA 0.110 4.750 4.640 0.000 0.000 0.206 49 D C 1.459 177.756 176.300 -0.006 0.000 1.046 49 D CA 0.979 54.976 54.000 -0.005 0.000 0.865 49 D CB 0.506 41.304 40.800 -0.004 0.000 0.969 49 D HN 0.652 nan 8.370 nan 0.000 0.509 50 S N -0.249 115.445 115.700 -0.009 0.000 2.733 50 S HA 0.254 4.724 4.470 0.000 0.000 0.247 50 S C 0.615 175.207 174.600 -0.013 0.000 1.043 50 S CA -0.576 57.618 58.200 -0.011 0.000 1.066 50 S CB 0.349 63.543 63.200 -0.011 0.000 1.045 50 S HN 0.289 nan 8.310 nan 0.000 0.586 51 I N -2.071 118.491 120.570 -0.013 0.000 3.093 51 I HA 0.605 4.775 4.170 0.000 0.000 0.308 51 I C -1.553 174.555 176.117 -0.014 0.000 1.303 51 I CA -1.102 60.189 61.300 -0.015 0.000 0.975 51 I CB 1.819 39.810 38.000 -0.016 0.000 1.286 51 I HN -0.210 nan 8.210 nan 0.000 0.459 52 E N 2.873 123.064 120.200 -0.014 0.000 2.257 52 E HA 0.346 4.696 4.350 0.000 0.000 0.278 52 E C -0.519 176.070 176.600 -0.019 0.000 1.049 52 E CA -0.201 56.190 56.400 -0.014 0.000 0.876 52 E CB 1.143 30.836 29.700 -0.012 0.000 1.035 52 E HN 0.718 nan 8.360 nan 0.000 0.419 53 T N 0.692 115.233 114.554 -0.022 0.000 2.942 53 T HA 0.627 4.977 4.350 0.000 0.000 0.289 53 T C -0.052 174.627 174.700 -0.036 0.000 1.044 53 T CA -1.187 60.895 62.100 -0.030 0.000 1.023 53 T CB 1.647 70.494 68.868 -0.035 0.000 1.123 53 T HN 0.536 nan 8.240 nan 0.000 0.512 54 R N -0.268 120.204 120.500 -0.047 0.000 2.797 54 R HA 0.704 5.044 4.340 0.000 0.000 0.251 54 R C -0.799 175.446 176.300 -0.092 0.000 1.107 54 R CA -0.841 55.225 56.100 -0.057 0.000 1.084 54 R CB 0.431 30.701 30.300 -0.050 0.000 1.205 54 R HN 0.535 nan 8.270 nan 0.000 0.515 55 T N 1.526 116.007 114.554 -0.121 0.000 2.869 55 T HA 0.342 4.692 4.350 0.000 0.000 0.295 55 T C -0.376 174.133 174.700 -0.319 0.000 0.987 55 T CA -0.070 61.900 62.100 -0.218 0.000 1.109 55 T CB 0.978 69.711 68.868 -0.225 0.000 0.932 55 T HN 0.730 nan 8.240 nan 0.000 0.518 56 T N 0.520 114.821 114.554 -0.422 0.000 2.923 56 T HA 0.632 4.982 4.350 0.000 0.000 0.311 56 T C -1.496 172.888 174.700 -0.527 0.000 1.183 56 T CA -0.884 60.972 62.100 -0.407 0.000 1.020 56 T CB 0.859 69.633 68.868 -0.156 0.000 1.165 56 T HN 0.353 nan 8.240 nan 0.000 0.482 57 Y N 1.381 121.636 120.300 -0.075 0.000 2.534 57 Y HA 0.547 5.097 4.550 0.000 0.000 0.329 57 Y C 1.822 177.584 175.900 -0.229 0.000 1.154 57 Y CA -1.776 56.188 58.100 -0.227 0.000 1.192 57 Y CB 1.111 39.298 38.460 -0.455 0.000 1.275 57 Y HN 0.469 nan 8.280 nan 0.000 0.491 58 M N 0.268 119.858 119.600 -0.016 0.000 2.081 58 M HA -0.141 4.339 4.480 0.000 0.000 0.261 58 M C 0.555 176.963 176.300 0.179 0.000 1.075 58 M CA 1.647 56.989 55.300 0.071 0.000 1.133 58 M CB -0.767 31.899 32.600 0.110 0.000 1.330 58 M HN 0.845 nan 8.290 nan 0.000 0.414 59 H N -2.440 116.738 119.070 0.181 0.000 2.899 59 H HA -0.192 4.364 4.556 0.000 0.000 0.282 59 H C -0.782 174.685 175.328 0.232 0.000 1.198 59 H CA 0.942 57.083 56.048 0.155 0.000 1.140 59 H CB -2.306 27.543 29.762 0.145 0.000 1.317 59 H HN 0.317 nan 8.280 nan 0.000 0.375 60 F N -0.043 119.971 119.950 0.107 0.000 2.608 60 F HA 0.326 4.853 4.527 0.000 0.000 0.309 60 F C 0.505 176.330 175.800 0.041 0.000 1.103 60 F CA -0.631 57.412 58.000 0.071 0.000 0.954 60 F CB 1.271 40.310 39.000 0.066 0.000 1.267 60 F HN -0.129 nan 8.300 nan 0.000 0.444 61 N N 1.588 120.012 118.700 -0.459 0.000 2.397 61 N HA 0.256 4.996 4.740 0.000 0.000 0.190 61 N C 0.587 175.937 175.510 -0.267 0.000 1.099 61 N CA 0.314 53.210 53.050 -0.256 0.000 0.876 61 N CB 0.749 39.106 38.487 -0.216 0.000 1.143 61 N HN 0.887 nan 8.380 nan 0.000 0.468 62 G N 1.130 109.551 108.800 -0.632 0.000 2.165 62 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 62 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 62 G C 0.808 175.615 174.900 -0.155 0.000 1.035 62 G CA 0.500 45.471 45.100 -0.214 0.000 0.744 62 G HN 0.365 nan 8.290 nan 0.000 0.501 63 S N -0.534 115.018 115.700 -0.246 0.000 2.383 63 S HA -0.040 4.430 4.470 0.000 0.000 0.227 63 S C 1.631 176.203 174.600 -0.046 0.000 1.026 63 S CA 1.417 59.544 58.200 -0.122 0.000 0.981 63 S CB -0.082 63.038 63.200 -0.133 0.000 0.818 63 S HN 0.597 nan 8.310 nan 0.000 0.472 64 E N 1.446 121.629 120.200 -0.028 0.000 2.418 64 E HA -0.074 4.276 4.350 0.000 0.000 0.197 64 E C 0.859 177.519 176.600 0.099 0.000 1.026 64 E CA 1.251 57.682 56.400 0.052 0.000 0.862 64 E CB -0.059 29.693 29.700 0.086 0.000 0.799 64 E HN 0.795 nan 8.360 nan 0.000 0.518 65 T N -1.625 112.981 114.554 0.085 0.000 3.186 65 T HA 0.091 4.441 4.350 0.000 0.000 0.257 65 T C 0.195 174.923 174.700 0.047 0.000 1.029 65 T CA -0.546 61.603 62.100 0.080 0.000 0.916 65 T CB 0.224 69.138 68.868 0.077 0.000 1.041 65 T HN -0.065 nan 8.240 nan 0.000 0.562 66 D N 2.177 122.606 120.400 0.048 0.000 2.304 66 D HA 0.076 4.716 4.640 0.000 0.000 0.250 66 D C 1.901 178.240 176.300 0.066 0.000 1.107 66 D CA -0.142 53.874 54.000 0.027 0.000 0.885 66 D CB 2.183 42.986 40.800 0.006 0.000 1.192 66 D HN 0.107 nan 8.370 nan 0.000 0.436 67 V N 2.275 122.210 119.914 0.034 0.000 2.546 67 V HA -0.240 3.880 4.120 0.000 0.000 0.254 67 V C 1.901 178.047 176.094 0.085 0.000 1.076 67 V CA 2.073 64.419 62.300 0.077 0.000 1.087 67 V CB -0.729 31.030 31.823 -0.107 0.000 0.674 67 V HN 0.573 nan 8.190 nan 0.000 0.470 68 E N -0.337 119.882 120.200 0.031 0.000 2.268 68 E HA -0.160 4.190 4.350 0.000 0.000 0.195 68 E C 1.881 178.498 176.600 0.028 0.000 0.995 68 E CA 1.602 58.013 56.400 0.019 0.000 0.836 68 E CB -0.501 29.205 29.700 0.010 0.000 0.763 68 E HN 0.752 nan 8.360 nan 0.000 0.491 69 C N -1.089 118.253 119.300 0.070 0.000 2.525 69 C HA 0.213 4.673 4.460 0.000 0.000 0.291 69 C C 2.205 177.268 174.990 0.123 0.000 1.351 69 C CA -0.035 59.025 59.018 0.069 0.000 1.771 69 C CB -1.376 26.406 27.740 0.070 0.000 2.177 69 C HN 0.576 nan 8.230 nan 0.000 0.510 70 F N 1.796 121.760 119.950 0.023 0.000 2.161 70 F HA 0.061 4.588 4.527 0.000 0.000 0.300 70 F C 1.563 177.387 175.800 0.041 0.000 1.089 70 F CA 1.764 59.797 58.000 0.055 0.000 1.282 70 F CB -0.089 38.981 39.000 0.118 0.000 1.010 70 F HN 0.154 nan 8.300 nan 0.000 0.485 71 L N -0.967 120.272 121.223 0.025 0.000 2.728 71 L HA 0.300 4.640 4.340 0.000 0.000 0.238 71 L C 1.881 178.656 176.870 -0.157 0.000 1.143 71 L CA 0.441 55.204 54.840 -0.127 0.000 0.937 71 L CB -0.395 41.620 42.059 -0.073 0.000 1.225 71 L HN 0.145 nan 8.230 nan 0.000 0.507 72 G N 1.335 110.074 108.800 -0.103 0.000 3.262 72 G HA2 0.070 4.030 3.960 0.000 0.000 0.228 72 G HA3 0.070 4.030 3.960 0.000 0.000 0.228 72 G C 0.611 175.436 174.900 -0.125 0.000 1.197 72 G CA -0.276 44.752 45.100 -0.120 0.000 0.819 72 G HN 0.369 nan 8.290 nan 0.000 0.531 73 R N -1.484 118.941 120.500 -0.126 0.000 2.854 73 R HA 0.775 5.115 4.340 0.000 0.000 0.271 73 R C -0.504 175.737 176.300 -0.098 0.000 0.994 73 R CA -0.868 55.168 56.100 -0.107 0.000 0.945 73 R CB 1.233 31.484 30.300 -0.082 0.000 1.194 73 R HN -0.055 nan 8.270 nan 0.000 0.476 74 A N 1.115 123.885 122.820 -0.084 0.000 2.488 74 A HA 0.547 4.867 4.320 0.000 0.000 0.249 74 A C -0.268 177.350 177.584 0.057 0.000 1.083 74 A CA 0.083 52.103 52.037 -0.028 0.000 0.768 74 A CB 0.152 19.117 19.000 -0.059 0.000 1.017 74 A HN 0.874 nan 8.150 nan 0.000 0.496 75 A N 1.713 124.615 122.820 0.136 0.000 2.449 75 A HA 0.548 4.868 4.320 0.000 0.000 0.302 75 A C -0.221 177.461 177.584 0.164 0.000 1.048 75 A CA -0.370 51.751 52.037 0.139 0.000 0.708 75 A CB 0.774 19.791 19.000 0.029 0.000 1.274 75 A HN 1.504 nan 8.150 nan 0.000 0.410 76 C N 2.584 121.927 119.300 0.071 0.000 2.648 76 C HA 0.430 4.890 4.460 0.000 0.000 0.419 76 C C 1.517 176.375 174.990 -0.220 0.000 1.352 76 C CA 0.610 59.404 59.018 -0.373 0.000 1.816 76 C CB -0.721 26.751 27.740 -0.446 0.000 2.598 76 C HN 1.248 nan 8.230 nan 0.000 0.598 77 V N 2.182 121.953 119.914 -0.238 0.000 3.502 77 V HA 0.405 4.525 4.120 0.000 0.000 0.288 77 V C 0.033 176.033 176.094 -0.157 0.000 1.461 77 V CA 0.483 62.717 62.300 -0.110 0.000 1.029 77 V CB -1.036 30.818 31.823 0.051 0.000 0.843 77 V HN 0.966 nan 8.190 nan 0.000 0.438 78 H N -0.910 117.862 119.070 -0.497 0.000 3.114 78 H HA 0.698 5.254 4.556 0.000 0.000 0.325 78 H C -2.037 172.961 175.328 -0.549 0.000 1.206 78 H CA -0.227 55.445 56.048 -0.627 0.000 1.316 78 H CB 2.061 31.032 29.762 -1.319 0.000 1.981 78 H HN -0.004 nan 8.280 nan 0.000 0.527 79 V N 4.004 123.273 119.914 -1.075 0.000 2.588 79 V HA 0.673 4.793 4.120 0.000 0.000 0.304 79 V C -0.034 175.534 176.094 -0.875 0.000 1.042 79 V CA -0.234 61.618 62.300 -0.747 0.000 0.877 79 V CB 1.681 33.242 31.823 -0.435 0.000 0.996 79 V HN 0.917 nan 8.190 nan 0.000 0.425 80 T N 2.779 116.999 114.554 -0.556 0.000 2.696 80 T HA 0.640 4.990 4.350 0.000 0.000 0.291 80 T C -1.798 172.778 174.700 -0.206 0.000 1.095 80 T CA -0.428 61.482 62.100 -0.316 0.000 1.026 80 T CB 2.210 71.007 68.868 -0.117 0.000 1.390 80 T HN 0.845 nan 8.240 nan 0.000 0.513 81 E N 0.836 120.973 120.200 -0.105 0.000 2.343 81 E HA 0.631 4.981 4.350 0.000 0.000 0.278 81 E C -1.333 175.249 176.600 -0.030 0.000 0.910 81 E CA -0.773 55.579 56.400 -0.081 0.000 0.757 81 E CB 1.603 31.259 29.700 -0.073 0.000 1.218 81 E HN 0.705 nan 8.360 nan 0.000 0.435 82 I N -0.359 120.194 120.570 -0.029 0.000 3.074 82 I HA 0.555 4.725 4.170 0.000 0.000 0.310 82 I C -1.402 174.692 176.117 -0.038 0.000 1.153 82 I CA -0.917 60.382 61.300 -0.001 0.000 0.993 82 I CB 2.227 40.266 38.000 0.064 0.000 1.237 82 I HN 0.513 nan 8.210 nan 0.000 0.443 83 Q N 1.883 121.648 119.800 -0.059 0.000 2.379 83 Q HA 0.453 4.793 4.340 0.000 0.000 0.278 83 Q C -1.671 174.243 176.000 -0.144 0.000 1.068 83 Q CA -0.908 54.840 55.803 -0.092 0.000 0.816 83 Q CB 2.321 31.004 28.738 -0.092 0.000 1.387 83 Q HN 0.668 nan 8.270 nan 0.000 0.413 84 N N 1.691 120.297 118.700 -0.156 0.000 2.462 84 N HA 0.270 5.010 4.740 0.000 0.000 0.242 84 N C -1.627 173.753 175.510 -0.217 0.000 1.010 84 N CA -0.178 52.745 53.050 -0.213 0.000 0.939 84 N CB 0.627 39.009 38.487 -0.175 0.000 1.127 84 N HN 0.656 nan 8.380 nan 0.000 0.509 85 K N 0.925 121.167 120.400 -0.263 0.000 2.548 85 K HA 0.334 4.654 4.320 0.000 0.000 0.282 85 K C -1.430 174.969 176.600 -0.335 0.000 1.006 85 K CA -0.984 55.161 56.287 -0.237 0.000 0.892 85 K CB 0.484 32.859 32.500 -0.209 0.000 1.499 85 K HN 0.067 nan 8.250 nan 0.000 0.433 86 D N 0.554 120.686 120.400 -0.447 0.000 2.412 86 D HA 0.115 4.755 4.640 0.000 0.000 0.257 86 D C 0.491 176.529 176.300 -0.436 0.000 1.217 86 D CA 0.299 53.849 54.000 -0.751 0.000 0.897 86 D CB 1.322 41.681 40.800 -0.736 0.000 1.132 86 D HN 0.626 nan 8.370 nan 0.000 0.493 87 A N 3.410 125.993 122.820 -0.395 0.000 2.218 87 A HA 0.042 4.362 4.320 0.000 0.000 0.209 87 A C 1.180 178.691 177.584 -0.122 0.000 1.168 87 A CA 0.038 51.896 52.037 -0.298 0.000 0.804 87 A CB -0.112 18.672 19.000 -0.361 0.000 0.834 87 A HN 0.527 nan 8.150 nan 0.000 0.482 88 T N 0.693 115.175 114.554 -0.121 0.000 2.831 88 T HA 0.373 4.723 4.350 0.000 0.000 0.291 88 T C 1.425 176.109 174.700 -0.026 0.000 0.981 88 T CA 1.399 63.477 62.100 -0.038 0.000 1.174 88 T CB 0.314 69.148 68.868 -0.057 0.000 0.929 88 T HN 1.314 nan 8.240 nan 0.000 0.532 89 G N 3.408 112.223 108.800 0.026 0.000 2.176 89 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 89 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 89 G C 0.214 175.140 174.900 0.043 0.000 0.979 89 G CA -0.412 44.704 45.100 0.028 0.000 0.641 89 G HN 0.667 nan 8.290 nan 0.000 0.530 90 I N 1.739 122.347 120.570 0.062 0.000 2.416 90 I HA 0.302 4.473 4.170 0.000 0.000 0.288 90 I C 0.647 176.881 176.117 0.194 0.000 1.051 90 I CA -0.484 60.873 61.300 0.095 0.000 1.375 90 I CB 1.110 39.139 38.000 0.049 0.000 1.407 90 I HN -0.103 nan 8.210 nan 0.000 0.516 91 D N 3.684 124.165 120.400 0.136 0.000 2.240 91 D HA -0.031 4.609 4.640 0.000 0.000 0.206 91 D C 0.828 177.205 176.300 0.127 0.000 0.963 91 D CA 1.095 55.166 54.000 0.118 0.000 0.863 91 D CB 0.370 41.212 40.800 0.069 0.000 0.973 91 D HN 0.583 nan 8.370 nan 0.000 0.501 92 N N 0.104 118.893 118.700 0.149 0.000 2.696 92 N HA 0.065 4.805 4.740 0.000 0.000 0.246 92 N C 0.678 176.316 175.510 0.213 0.000 1.057 92 N CA -0.186 52.947 53.050 0.139 0.000 0.867 92 N CB 0.451 38.984 38.487 0.076 0.000 1.141 92 N HN 0.054 nan 8.380 nan 0.000 0.517 93 H N 0.848 119.992 119.070 0.124 0.000 2.390 93 H HA -0.211 4.345 4.556 0.000 0.000 0.298 93 H C 2.002 177.262 175.328 -0.113 0.000 1.106 93 H CA 1.190 57.319 56.048 0.136 0.000 1.297 93 H CB 0.427 30.443 29.762 0.423 0.000 1.375 93 H HN 0.448 nan 8.280 nan 0.000 0.509 94 R N 1.589 122.026 120.500 -0.105 0.000 2.083 94 R HA -0.142 4.198 4.340 0.000 0.000 0.237 94 R C 2.057 178.217 176.300 -0.233 0.000 1.137 94 R CA 1.878 57.683 56.100 -0.491 0.000 0.951 94 R CB -0.386 29.770 30.300 -0.240 0.000 0.851 94 R HN 0.363 nan 8.270 nan 0.000 0.434 95 E N -0.838 119.312 120.200 -0.083 0.000 2.110 95 E HA -0.110 4.240 4.350 0.000 0.000 0.193 95 E C 1.575 178.145 176.600 -0.051 0.000 0.988 95 E CA 1.122 57.495 56.400 -0.045 0.000 0.804 95 E CB -0.132 29.565 29.700 -0.006 0.000 0.745 95 E HN 0.515 nan 8.360 nan 0.000 0.458 96 A N 0.618 123.409 122.820 -0.047 0.000 2.168 96 A HA -0.083 4.237 4.320 0.000 0.000 0.215 96 A C 0.510 178.042 177.584 -0.087 0.000 1.152 96 A CA 0.654 52.656 52.037 -0.058 0.000 0.716 96 A CB -0.026 18.943 19.000 -0.052 0.000 0.794 96 A HN 0.184 nan 8.150 nan 0.000 0.465 97 K N -1.699 118.631 120.400 -0.117 0.000 3.251 97 K HA -0.178 4.142 4.320 0.000 0.000 0.282 97 K C 0.509 177.057 176.600 -0.086 0.000 1.201 97 K CA 0.893 57.112 56.287 -0.113 0.000 0.827 97 K CB -2.482 29.976 32.500 -0.070 0.000 1.286 97 K HN 0.539 nan 8.250 nan 0.000 0.503 98 L N -0.385 120.787 121.223 -0.085 0.000 2.201 98 L HA -0.015 4.325 4.340 0.000 0.000 0.212 98 L C 1.072 178.050 176.870 0.179 0.000 1.105 98 L CA 1.182 55.995 54.840 -0.046 0.000 0.775 98 L CB -0.125 41.886 42.059 -0.080 0.000 0.913 98 L HN 0.365 nan 8.230 nan 0.000 0.440 99 F N -2.521 117.526 119.950 0.161 0.000 2.665 99 F HA 0.487 5.014 4.527 0.000 0.000 0.308 99 F C -1.036 174.927 175.800 0.272 0.000 1.112 99 F CA -1.159 56.987 58.000 0.244 0.000 0.972 99 F CB 0.991 40.213 39.000 0.370 0.000 1.295 99 F HN -0.229 nan 8.300 nan 0.000 0.440 100 N N 0.494 119.423 118.700 0.381 0.000 2.571 100 N HA 0.612 5.352 4.740 0.000 0.000 0.273 100 N C -2.364 173.469 175.510 0.537 0.000 1.340 100 N CA -0.776 52.416 53.050 0.237 0.000 0.789 100 N CB 2.412 41.010 38.487 0.183 0.000 1.514 100 N HN 0.874 nan 8.380 nan 0.000 0.499 101 D N -0.983 119.674 120.400 0.428 0.000 2.523 101 D HA 0.344 4.984 4.640 0.000 0.000 0.236 101 D C -1.653 174.934 176.300 0.479 0.000 1.094 101 D CA -0.473 53.793 54.000 0.442 0.000 0.942 101 D CB 0.835 41.812 40.800 0.294 0.000 1.447 101 D HN 0.482 nan 8.370 nan 0.000 0.479 102 W N 1.794 123.226 121.300 0.220 0.000 2.554 102 W HA 0.399 5.059 4.660 0.000 0.000 0.324 102 W C -0.858 175.639 176.519 -0.036 0.000 1.018 102 W CA -1.094 56.282 57.345 0.052 0.000 1.243 102 W CB 1.531 30.998 29.460 0.012 0.000 1.345 102 W HN 0.254 nan 8.180 nan 0.000 0.441 103 K N 8.335 128.648 120.400 -0.144 0.000 2.110 103 K HA 0.140 4.460 4.320 0.000 0.000 0.260 103 K C 0.279 176.464 176.600 -0.692 0.000 1.126 103 K CA -0.220 55.888 56.287 -0.299 0.000 1.005 103 K CB -0.502 31.945 32.500 -0.088 0.000 1.336 103 K HN 0.714 nan 8.250 nan 0.000 0.369 104 I N 4.006 123.881 120.570 -1.158 0.000 3.076 104 I HA -0.326 3.844 4.170 0.000 0.000 0.321 104 I C 0.514 176.273 176.117 -0.596 0.000 1.216 104 I CA 0.902 61.340 61.300 -1.437 0.000 1.460 104 I CB -0.387 37.020 38.000 -0.989 0.000 1.313 104 I HN 0.694 nan 8.210 nan 0.000 0.546 105 N N 4.174 122.699 118.700 -0.292 0.000 3.521 105 N HA 0.263 5.003 4.740 0.000 0.000 0.228 105 N C -0.855 174.736 175.510 0.135 0.000 1.328 105 N CA -0.791 52.230 53.050 -0.048 0.000 0.907 105 N CB 0.624 39.100 38.487 -0.019 0.000 1.487 105 N HN 0.203 nan 8.380 nan 0.000 0.503 106 L N 0.462 121.701 121.223 0.026 0.000 2.728 106 L HA 0.348 4.688 4.340 0.000 0.000 0.238 106 L C 1.026 177.873 176.870 -0.038 0.000 1.143 106 L CA 0.495 55.344 54.840 0.015 0.000 0.937 106 L CB -0.363 41.642 42.059 -0.090 0.000 1.225 106 L HN 0.847 nan 8.230 nan 0.000 0.507 107 S N -3.497 112.174 115.700 -0.048 0.000 2.561 107 S HA 0.122 4.592 4.470 0.000 0.000 0.245 107 S C 1.594 176.127 174.600 -0.111 0.000 1.001 107 S CA 0.299 58.422 58.200 -0.128 0.000 1.002 107 S CB 0.346 63.454 63.200 -0.154 0.000 0.805 107 S HN 0.158 nan 8.310 nan 0.000 0.458 108 S N 1.159 116.847 115.700 -0.020 0.000 2.404 108 S HA 0.358 4.828 4.470 0.000 0.000 0.223 108 S C 0.497 175.070 174.600 -0.045 0.000 1.040 108 S CA -0.091 58.117 58.200 0.013 0.000 0.957 108 S CB -0.225 63.056 63.200 0.136 0.000 0.826 108 S HN 0.617 nan 8.310 nan 0.000 0.491 109 L N 2.925 124.110 121.223 -0.063 0.000 2.272 109 L HA 0.374 4.715 4.340 0.000 0.000 0.289 109 L C 1.451 178.249 176.870 -0.120 0.000 1.032 109 L CA -0.618 54.172 54.840 -0.083 0.000 0.810 109 L CB 1.754 43.763 42.059 -0.085 0.000 1.205 109 L HN 0.160 nan 8.230 nan 0.000 0.422 110 V N 0.480 120.321 119.914 -0.122 0.000 2.490 110 V HA -0.246 3.874 4.120 0.000 0.000 0.250 110 V C 1.949 178.013 176.094 -0.051 0.000 1.061 110 V CA 1.248 63.462 62.300 -0.144 0.000 1.064 110 V CB -0.726 31.096 31.823 -0.002 0.000 0.670 110 V HN 0.938 nan 8.190 nan 0.000 0.461 111 Q N 0.037 119.823 119.800 -0.024 0.000 1.998 111 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 111 Q C 2.336 178.318 176.000 -0.030 0.000 1.002 111 Q CA 2.401 58.199 55.803 -0.009 0.000 0.858 111 Q CB -0.491 28.239 28.738 -0.013 0.000 0.932 111 Q HN 0.626 nan 8.270 nan 0.000 0.416 112 L N 1.024 122.213 121.223 -0.056 0.000 2.046 112 L HA -0.180 4.160 4.340 0.000 0.000 0.208 112 L C 2.441 179.280 176.870 -0.051 0.000 1.077 112 L CA 1.759 56.555 54.840 -0.072 0.000 0.747 112 L CB -0.532 41.477 42.059 -0.084 0.000 0.896 112 L HN 0.102 nan 8.230 nan 0.000 0.432 113 R N -0.156 120.298 120.500 -0.077 0.000 2.096 113 R HA -0.274 4.066 4.340 0.000 0.000 0.240 113 R C 2.467 178.789 176.300 0.036 0.000 1.139 113 R CA 2.237 58.283 56.100 -0.089 0.000 0.952 113 R CB -0.336 29.789 30.300 -0.292 0.000 0.854 113 R HN 0.430 nan 8.270 nan 0.000 0.436 114 K N 0.407 120.865 120.400 0.097 0.000 2.057 114 K HA -0.171 4.149 4.320 0.000 0.000 0.207 114 K C 1.849 178.546 176.600 0.162 0.000 1.049 114 K CA 1.719 58.124 56.287 0.198 0.000 0.931 114 K CB 0.061 32.678 32.500 0.194 0.000 0.714 114 K HN 0.161 nan 8.250 nan 0.000 0.440 115 K N 0.629 121.098 120.400 0.115 0.000 1.991 115 K HA -0.156 4.164 4.320 0.000 0.000 0.212 115 K C 2.233 178.991 176.600 0.264 0.000 1.049 115 K CA 1.707 58.096 56.287 0.169 0.000 0.932 115 K CB -0.394 32.026 32.500 -0.134 0.000 0.717 115 K HN 0.163 nan 8.250 nan 0.000 0.441 116 L N 1.407 122.759 121.223 0.216 0.000 2.043 116 L HA -0.209 4.131 4.340 0.000 0.000 0.212 116 L C 1.675 178.753 176.870 0.347 0.000 1.075 116 L CA 1.364 56.403 54.840 0.331 0.000 0.752 116 L CB -0.425 41.762 42.059 0.213 0.000 0.891 116 L HN 0.251 nan 8.230 nan 0.000 0.432 117 E N 0.026 120.374 120.200 0.246 0.000 2.335 117 E HA -0.093 4.257 4.350 0.000 0.000 0.191 117 E C 1.265 178.004 176.600 0.232 0.000 1.150 117 E CA -0.180 56.421 56.400 0.335 0.000 1.001 117 E CB 0.148 30.062 29.700 0.358 0.000 1.127 117 E HN 0.255 nan 8.360 nan 0.000 0.462 118 L N -0.362 120.845 121.223 -0.027 0.000 2.477 118 L HA 0.185 4.525 4.340 0.000 0.000 0.220 118 L C -0.197 176.317 176.870 -0.592 0.000 1.106 118 L CA 0.850 55.451 54.840 -0.399 0.000 0.851 118 L CB 0.289 41.931 42.059 -0.695 0.000 0.994 118 L HN -0.038 nan 8.230 nan 0.000 0.462 119 F N -2.939 117.151 119.950 0.233 0.000 2.598 119 F HA 0.402 4.929 4.527 0.000 0.000 0.327 119 F C 1.564 177.515 175.800 0.253 0.000 1.057 119 F CA -0.730 57.398 58.000 0.213 0.000 0.957 119 F CB 0.786 39.926 39.000 0.234 0.000 1.278 119 F HN -0.470 nan 8.300 nan 0.000 0.484 120 T N -1.290 113.481 114.554 0.362 0.000 2.901 120 T HA 0.055 4.405 4.350 0.000 0.000 0.252 120 T C -0.502 174.184 174.700 -0.024 0.000 1.035 120 T CA 1.144 63.307 62.100 0.105 0.000 1.142 120 T CB -0.142 68.608 68.868 -0.197 0.000 0.869 120 T HN 0.275 nan 8.240 nan 0.000 0.442 121 Y N -0.135 120.431 120.300 0.443 0.000 2.468 121 Y HA 0.705 5.255 4.550 0.000 0.000 0.342 121 Y C -0.290 175.917 175.900 0.513 0.000 1.021 121 Y CA -1.334 57.009 58.100 0.405 0.000 1.079 121 Y CB 1.615 40.238 38.460 0.271 0.000 1.226 121 Y HN -0.182 nan 8.280 nan 0.000 0.460 122 V N 3.326 123.591 119.914 0.584 0.000 2.891 122 V HA 0.600 4.720 4.120 0.000 0.000 0.304 122 V C -1.462 174.767 176.094 0.226 0.000 1.171 122 V CA -0.764 61.799 62.300 0.439 0.000 0.943 122 V CB 2.303 34.406 31.823 0.466 0.000 1.037 122 V HN 0.844 nan 8.190 nan 0.000 0.427 123 R N 5.407 125.966 120.500 0.098 0.000 2.574 123 R HA 0.837 5.177 4.340 0.000 0.000 0.288 123 R C -1.860 174.355 176.300 -0.141 0.000 1.004 123 R CA -0.298 55.617 56.100 -0.308 0.000 0.895 123 R CB 1.933 32.052 30.300 -0.302 0.000 1.191 123 R HN 0.753 nan 8.270 nan 0.000 0.444 124 F N -0.746 119.256 119.950 0.086 0.000 2.900 124 F HA 0.431 4.958 4.527 0.000 0.000 0.321 124 F C -1.839 174.108 175.800 0.245 0.000 1.160 124 F CA -1.454 56.633 58.000 0.145 0.000 0.890 124 F CB 0.467 39.554 39.000 0.146 0.000 1.334 124 F HN 0.268 nan 8.300 nan 0.000 0.459 125 D N 0.722 121.421 120.400 0.499 0.000 2.277 125 D HA 0.656 5.296 4.640 0.000 0.000 0.250 125 D C -0.914 175.525 176.300 0.232 0.000 1.032 125 D CA -0.195 53.998 54.000 0.322 0.000 0.947 125 D CB 2.029 42.919 40.800 0.149 0.000 1.159 125 D HN 0.608 nan 8.370 nan 0.000 0.460 126 S N 0.118 115.864 115.700 0.077 0.000 2.513 126 S HA 0.370 4.840 4.470 0.000 0.000 0.299 126 S C -0.519 173.785 174.600 -0.493 0.000 1.087 126 S CA -0.891 57.117 58.200 -0.321 0.000 1.012 126 S CB 2.206 65.229 63.200 -0.295 0.000 1.044 126 S HN 0.441 nan 8.310 nan 0.000 0.485 127 E N 2.076 121.845 120.200 -0.719 0.000 2.145 127 E HA 0.365 4.715 4.350 0.000 0.000 0.262 127 E C -1.641 174.539 176.600 -0.701 0.000 0.883 127 E CA -0.455 55.618 56.400 -0.546 0.000 0.748 127 E CB 0.676 30.156 29.700 -0.367 0.000 1.140 127 E HN 0.607 nan 8.360 nan 0.000 0.417 128 Y N 1.873 121.870 120.300 -0.506 0.000 2.376 128 Y HA 0.382 4.932 4.550 0.000 0.000 0.325 128 Y C 0.226 175.982 175.900 -0.241 0.000 1.199 128 Y CA -0.379 57.478 58.100 -0.405 0.000 1.206 128 Y CB 2.286 40.386 38.460 -0.600 0.000 1.229 128 Y HN 0.332 nan 8.280 nan 0.000 0.480 129 T N 4.048 118.688 114.554 0.144 0.000 2.949 129 T HA 0.497 4.847 4.350 0.000 0.000 0.300 129 T C -0.784 174.072 174.700 0.261 0.000 0.988 129 T CA -0.563 61.622 62.100 0.142 0.000 0.993 129 T CB 0.378 69.281 68.868 0.058 0.000 0.984 129 T HN 0.352 nan 8.240 nan 0.000 0.442 130 I N 3.923 124.597 120.570 0.172 0.000 2.339 130 I HA 0.451 4.621 4.170 0.000 0.000 0.290 130 I C -0.781 175.430 176.117 0.157 0.000 0.994 130 I CA -0.995 60.421 61.300 0.194 0.000 1.191 130 I CB 1.502 39.641 38.000 0.232 0.000 1.343 130 I HN 0.328 nan 8.210 nan 0.000 0.458 131 L N 7.281 128.659 121.223 0.258 0.000 2.296 131 L HA 0.815 5.155 4.340 0.000 0.000 0.286 131 L C -0.371 176.642 176.870 0.239 0.000 1.023 131 L CA -0.159 54.831 54.840 0.250 0.000 0.812 131 L CB 1.371 43.574 42.059 0.241 0.000 1.223 131 L HN 0.663 nan 8.230 nan 0.000 0.421 132 A N 3.034 126.025 122.820 0.285 0.000 2.318 132 A HA 0.795 5.115 4.320 0.000 0.000 0.317 132 A C -0.394 177.249 177.584 0.097 0.000 1.159 132 A CA -0.125 52.008 52.037 0.159 0.000 0.799 132 A CB 0.915 19.994 19.000 0.132 0.000 1.194 132 A HN 0.777 nan 8.150 nan 0.000 0.479 133 T N -0.251 114.329 114.554 0.044 0.000 2.863 133 T HA 0.802 5.152 4.350 0.000 0.000 0.285 133 T C -0.044 174.662 174.700 0.010 0.000 1.009 133 T CA -0.110 62.009 62.100 0.032 0.000 0.989 133 T CB 1.720 70.603 68.868 0.026 0.000 1.004 133 T HN 1.457 nan 8.240 nan 0.000 0.455 134 A N 1.561 124.390 122.820 0.014 0.000 2.282 134 A HA 0.867 5.188 4.320 0.000 0.000 0.319 134 A C 0.152 177.740 177.584 0.006 0.000 1.121 134 A CA -0.805 51.238 52.037 0.009 0.000 0.836 134 A CB 1.156 20.170 19.000 0.024 0.000 1.146 134 A HN 1.178 nan 8.150 nan 0.000 0.494 135 S N -0.173 115.529 115.700 0.003 0.000 2.566 135 S HA 0.515 4.985 4.470 0.000 0.000 0.273 135 S C -1.592 173.010 174.600 0.004 0.000 1.157 135 S CA -0.433 57.766 58.200 -0.002 0.000 0.938 135 S CB 1.294 64.486 63.200 -0.013 0.000 1.087 135 S HN 0.620 nan 8.310 nan 0.000 0.474 136 Q N 3.999 123.799 119.800 -0.000 0.000 2.607 136 Q HA 0.363 4.703 4.340 0.000 0.000 0.247 136 Q C -1.545 174.444 176.000 -0.018 0.000 1.033 136 Q CA -1.671 54.135 55.803 0.004 0.000 0.769 136 Q CB 1.459 30.186 28.738 -0.019 0.000 1.169 136 Q HN 0.537 nan 8.270 nan 0.000 0.508 137 P HA -0.164 nan 4.420 nan 0.000 0.218 137 P C -0.767 176.518 177.300 -0.026 0.000 1.148 137 P CA 1.167 64.254 63.100 -0.022 0.000 0.822 137 P CB 0.396 32.083 31.700 -0.022 0.000 0.784 138 D N -1.991 118.394 120.400 -0.025 0.000 2.819 138 D HA 0.272 4.912 4.640 0.000 0.000 0.232 138 D C -0.904 175.370 176.300 -0.042 0.000 1.160 138 D CA -0.925 53.057 54.000 -0.030 0.000 0.858 138 D CB 1.084 41.870 40.800 -0.024 0.000 1.610 138 D HN -0.174 nan 8.370 nan 0.000 0.481 139 S N 0.523 116.188 115.700 -0.057 0.000 4.678 139 S HA 0.150 4.620 4.470 0.000 0.000 0.562 139 S C -0.455 174.060 174.600 -0.142 0.000 0.956 139 S CA 0.582 58.731 58.200 -0.084 0.000 1.106 139 S CB -0.917 62.248 63.200 -0.059 0.000 1.970 139 S HN 1.020 nan 8.310 nan 0.000 0.358 140 A N 5.384 128.049 122.820 -0.258 0.000 2.517 140 A HA 0.625 4.945 4.320 0.000 0.000 0.297 140 A C 0.449 177.749 177.584 -0.474 0.000 1.050 140 A CA -0.782 50.911 52.037 -0.573 0.000 0.694 140 A CB 1.015 19.476 19.000 -0.899 0.000 1.277 140 A HN 0.743 nan 8.150 nan 0.000 0.400 141 N N 0.104 118.495 118.700 -0.516 0.000 2.467 141 N HA 0.137 4.877 4.740 0.000 0.000 0.184 141 N C -0.329 175.127 175.510 -0.089 0.000 1.106 141 N CA 1.413 54.328 53.050 -0.225 0.000 0.892 141 N CB -0.066 38.383 38.487 -0.064 0.000 0.969 141 N HN 0.776 nan 8.380 nan 0.000 0.454 142 Y N -3.239 116.945 120.300 -0.194 0.000 2.779 142 Y HA 0.463 5.013 4.550 0.000 0.000 0.340 142 Y C -1.040 174.775 175.900 -0.141 0.000 1.252 142 Y CA -1.516 56.511 58.100 -0.122 0.000 1.072 142 Y CB 0.580 39.009 38.460 -0.053 0.000 1.343 142 Y HN -0.265 nan 8.280 nan 0.000 0.450 143 S N 1.574 117.435 115.700 0.268 0.000 2.456 143 S HA 0.663 5.133 4.470 0.000 0.000 0.316 143 S C -0.866 173.956 174.600 0.370 0.000 1.089 143 S CA -0.400 57.929 58.200 0.215 0.000 1.101 143 S CB 0.024 63.287 63.200 0.105 0.000 0.995 143 S HN 0.871 nan 8.310 nan 0.000 0.468 144 S N 4.628 120.582 115.700 0.425 0.000 2.592 144 S HA 0.349 4.819 4.470 0.000 0.000 0.271 144 S C -0.275 174.405 174.600 0.133 0.000 1.326 144 S CA -1.012 57.374 58.200 0.310 0.000 1.024 144 S CB 0.253 63.671 63.200 0.362 0.000 0.921 144 S HN 0.805 nan 8.310 nan 0.000 0.527 145 N N 2.208 120.949 118.700 0.068 0.000 2.602 145 N HA 0.274 5.014 4.740 0.000 0.000 0.238 145 N C -0.812 174.716 175.510 0.029 0.000 1.084 145 N CA -0.115 52.958 53.050 0.040 0.000 0.952 145 N CB 0.130 38.630 38.487 0.020 0.000 1.244 145 N HN 0.500 nan 8.380 nan 0.000 0.512 146 L N 0.867 122.104 121.223 0.023 0.000 2.357 146 L HA 0.528 4.868 4.340 0.000 0.000 0.273 146 L C 0.188 177.047 176.870 -0.019 0.000 1.080 146 L CA -1.111 53.729 54.840 0.000 0.000 0.803 146 L CB 1.346 43.395 42.059 -0.016 0.000 1.174 146 L HN 0.030 nan 8.230 nan 0.000 0.443 147 V N 2.787 122.692 119.914 -0.015 0.000 2.495 147 V HA 0.385 4.505 4.120 0.000 0.000 0.298 147 V C 0.085 176.128 176.094 -0.085 0.000 1.031 147 V CA -0.633 61.653 62.300 -0.023 0.000 0.871 147 V CB 2.159 34.028 31.823 0.077 0.000 0.988 147 V HN 0.427 nan 8.190 nan 0.000 0.432 148 V N 4.388 124.127 119.914 -0.292 0.000 2.617 148 V HA 0.461 4.581 4.120 0.000 0.000 0.298 148 V C -0.095 175.840 176.094 -0.265 0.000 1.048 148 V CA -0.484 61.605 62.300 -0.352 0.000 0.964 148 V CB 1.654 33.041 31.823 -0.728 0.000 1.004 148 V HN 0.934 nan 8.190 nan 0.000 0.466 149 Q N 2.264 121.966 119.800 -0.164 0.000 2.325 149 Q HA 0.703 5.043 4.340 0.000 0.000 0.270 149 Q C -0.958 175.041 176.000 -0.001 0.000 1.020 149 Q CA -0.641 54.970 55.803 -0.319 0.000 0.785 149 Q CB 1.784 30.240 28.738 -0.470 0.000 1.259 149 Q HN 0.915 nan 8.270 nan 0.000 0.452 150 A N 5.183 128.024 122.820 0.035 0.000 2.287 150 A HA 0.637 4.957 4.320 0.000 0.000 0.317 150 A C -0.970 176.550 177.584 -0.106 0.000 1.220 150 A CA -0.636 51.440 52.037 0.065 0.000 0.835 150 A CB 0.844 20.049 19.000 0.342 0.000 1.180 150 A HN 0.870 nan 8.150 nan 0.000 0.500 151 M N 3.721 123.219 119.600 -0.170 0.000 2.253 151 M HA 0.435 4.915 4.480 0.000 0.000 0.314 151 M C -1.618 174.580 176.300 -0.170 0.000 1.019 151 M CA -0.662 54.530 55.300 -0.179 0.000 0.932 151 M CB 1.375 33.825 32.600 -0.249 0.000 1.606 151 M HN 0.759 nan 8.290 nan 0.000 0.430 152 Y N 5.257 125.424 120.300 -0.222 0.000 2.436 152 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 152 Y C -1.185 174.585 175.900 -0.216 0.000 1.049 152 Y CA -0.641 57.340 58.100 -0.198 0.000 1.294 152 Y CB 0.757 39.143 38.460 -0.124 0.000 1.179 152 Y HN 0.459 nan 8.280 nan 0.000 0.520 153 V N 9.591 129.126 119.914 -0.632 0.000 2.257 153 V HA 0.252 4.372 4.120 0.000 0.000 0.269 153 V C -2.193 173.423 176.094 -0.797 0.000 1.040 153 V CA -2.008 59.908 62.300 -0.640 0.000 0.813 153 V CB 0.412 31.975 31.823 -0.433 0.000 1.065 153 V HN 0.746 nan 8.190 nan 0.000 0.457 154 P HA 0.170 nan 4.420 nan 0.000 0.269 154 P C -2.621 174.435 177.300 -0.405 0.000 1.217 154 P CA -1.139 61.523 63.100 -0.730 0.000 0.783 154 P CB -0.158 31.225 31.700 -0.529 0.000 0.898 155 P HA 0.107 nan 4.420 nan 0.000 0.267 155 P C 0.882 178.062 177.300 -0.200 0.000 1.209 155 P CA 1.320 64.252 63.100 -0.281 0.000 0.763 155 P CB -0.061 31.341 31.700 -0.496 0.000 0.816 156 G N 2.265 110.980 108.800 -0.141 0.000 2.238 156 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 156 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 156 G C 0.361 175.189 174.900 -0.121 0.000 0.996 156 G CA -0.054 44.980 45.100 -0.109 0.000 0.632 156 G HN 0.815 nan 8.290 nan 0.000 0.503 157 A N 1.835 124.552 122.820 -0.172 0.000 2.340 157 A HA 0.701 5.021 4.320 0.000 0.000 0.268 157 A C -1.477 176.002 177.584 -0.175 0.000 1.100 157 A CA -0.661 51.266 52.037 -0.185 0.000 0.803 157 A CB 0.237 19.080 19.000 -0.262 0.000 1.043 157 A HN 0.312 nan 8.150 nan 0.000 0.488 158 P HA 0.086 nan 4.420 nan 0.000 0.271 158 P C -0.723 176.424 177.300 -0.255 0.000 1.226 158 P CA -0.069 62.942 63.100 -0.149 0.000 0.765 158 P CB 0.288 31.945 31.700 -0.072 0.000 0.835 159 N N 4.252 122.830 118.700 -0.203 0.000 2.525 159 N HA 0.235 4.975 4.740 0.000 0.000 0.271 159 N C -2.252 173.071 175.510 -0.311 0.000 1.194 159 N CA -1.115 51.793 53.050 -0.237 0.000 0.964 159 N CB -0.336 38.088 38.487 -0.105 0.000 1.126 159 N HN 0.332 nan 8.380 nan 0.000 0.452 160 P HA 0.133 nan 4.420 nan 0.000 0.275 160 P C -0.236 176.917 177.300 -0.246 0.000 1.227 160 P CA -0.057 62.682 63.100 -0.602 0.000 0.781 160 P CB 1.086 32.141 31.700 -1.075 0.000 0.906 161 K N 0.725 121.052 120.400 -0.122 0.000 2.367 161 K HA 0.144 4.464 4.320 0.000 0.000 0.198 161 K C 0.209 176.991 176.600 0.302 0.000 1.132 161 K CA 0.456 56.829 56.287 0.144 0.000 0.941 161 K CB 0.568 33.105 32.500 0.062 0.000 1.052 161 K HN 0.521 nan 8.250 nan 0.000 0.507 162 E N 0.345 120.631 120.200 0.143 0.000 2.277 162 E HA 0.064 4.414 4.350 0.000 0.000 0.266 162 E C 0.008 176.844 176.600 0.395 0.000 0.901 162 E CA -0.665 55.917 56.400 0.302 0.000 0.782 162 E CB 0.989 30.684 29.700 -0.008 0.000 1.228 162 E HN 0.204 nan 8.360 nan 0.000 0.424 163 W N 2.503 124.178 121.300 0.626 0.000 2.424 163 W HA -0.115 4.545 4.660 0.000 0.000 0.264 163 W C -0.082 176.280 176.519 -0.262 0.000 1.229 163 W CA 0.973 58.396 57.345 0.130 0.000 1.208 163 W CB 0.004 29.525 29.460 0.102 0.000 1.127 163 W HN 0.399 nan 8.180 nan 0.000 0.588 164 D N 1.214 121.025 120.400 -0.982 0.000 2.957 164 D HA 0.102 4.742 4.640 0.000 0.000 0.352 164 D C -0.416 175.727 176.300 -0.262 0.000 1.352 164 D CA -0.317 53.105 54.000 -0.963 0.000 0.831 164 D CB -0.250 39.741 40.800 -1.348 0.000 1.147 164 D HN -0.252 nan 8.370 nan 0.000 0.467 165 D N -0.621 119.821 120.400 0.070 0.000 2.312 165 D HA -0.098 4.542 4.640 0.000 0.000 0.244 165 D C 1.407 177.735 176.300 0.047 0.000 1.328 165 D CA 0.042 54.071 54.000 0.048 0.000 0.965 165 D CB 0.401 41.105 40.800 -0.159 0.000 1.140 165 D HN 0.316 nan 8.370 nan 0.000 0.523 166 Y N -2.270 118.021 120.300 -0.014 0.000 2.448 166 Y HA 0.038 4.588 4.550 0.000 0.000 0.289 166 Y C 2.085 177.949 175.900 -0.061 0.000 1.114 166 Y CA 1.049 59.133 58.100 -0.026 0.000 1.235 166 Y CB -1.408 37.024 38.460 -0.046 0.000 1.045 166 Y HN 0.269 nan 8.280 nan 0.000 0.554 167 T N -3.107 110.810 114.554 -1.061 0.000 2.849 167 T HA -0.265 4.085 4.350 0.000 0.000 0.270 167 T C 0.990 175.328 174.700 -0.603 0.000 1.066 167 T CA 1.439 62.987 62.100 -0.920 0.000 1.130 167 T CB -1.005 67.210 68.868 -1.089 0.000 0.864 167 T HN 0.587 nan 8.240 nan 0.000 0.481 168 W N 1.875 122.994 121.300 -0.303 0.000 3.077 168 W HA 0.305 4.965 4.660 0.000 0.000 0.245 168 W C 2.472 178.949 176.519 -0.070 0.000 1.316 168 W CA -0.458 56.775 57.345 -0.187 0.000 1.537 168 W CB -0.367 28.981 29.460 -0.186 0.000 1.131 168 W HN 0.336 nan 8.180 nan 0.000 0.695 169 Q N 0.075 119.920 119.800 0.076 0.000 2.170 169 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 169 Q C 1.482 177.526 176.000 0.074 0.000 0.976 169 Q CA 1.365 57.222 55.803 0.089 0.000 0.858 169 Q CB -0.330 28.450 28.738 0.069 0.000 0.907 169 Q HN 0.037 nan 8.270 nan 0.000 0.433 170 S N -0.960 114.737 115.700 -0.005 0.000 3.550 170 S HA -0.279 4.191 4.470 0.000 0.000 0.372 170 S C 0.818 175.424 174.600 0.010 0.000 0.966 170 S CA 0.163 58.347 58.200 -0.026 0.000 1.229 170 S CB -0.988 62.223 63.200 0.019 0.000 0.917 170 S HN 0.568 nan 8.310 nan 0.000 0.496 171 A N 0.409 123.231 122.820 0.003 0.000 1.972 171 A HA 0.056 4.376 4.320 0.000 0.000 0.219 171 A C 2.191 179.777 177.584 0.003 0.000 1.169 171 A CA 1.999 54.043 52.037 0.012 0.000 0.635 171 A CB -0.329 18.678 19.000 0.012 0.000 0.810 171 A HN 0.797 nan 8.150 nan 0.000 0.446 172 S N -1.077 114.613 115.700 -0.017 0.000 2.619 172 S HA 0.122 4.592 4.470 0.000 0.000 0.238 172 S C 0.298 174.882 174.600 -0.027 0.000 1.068 172 S CA -0.642 57.547 58.200 -0.018 0.000 0.926 172 S CB -0.012 63.172 63.200 -0.027 0.000 0.864 172 S HN 0.521 nan 8.310 nan 0.000 0.493 173 N N 3.426 122.090 118.700 -0.061 0.000 2.492 173 N HA 0.237 4.977 4.740 0.000 0.000 0.260 173 N C -2.610 172.889 175.510 -0.019 0.000 1.215 173 N CA -0.918 52.087 53.050 -0.075 0.000 0.923 173 N CB 0.190 38.578 38.487 -0.165 0.000 1.092 173 N HN 0.235 nan 8.380 nan 0.000 0.448 174 P HA 0.269 nan 4.420 nan 0.000 0.281 174 P C -0.991 176.297 177.300 -0.021 0.000 1.249 174 P CA -0.384 62.731 63.100 0.025 0.000 0.810 174 P CB 1.038 32.771 31.700 0.055 0.000 1.008 175 S N -0.265 115.409 115.700 -0.042 0.000 2.565 175 S HA 0.556 5.026 4.470 0.000 0.000 0.274 175 S C -0.668 173.886 174.600 -0.078 0.000 1.144 175 S CA -0.808 57.329 58.200 -0.106 0.000 0.849 175 S CB 0.766 63.893 63.200 -0.121 0.000 1.103 175 S HN 0.353 nan 8.310 nan 0.000 0.455 176 V N -0.615 119.217 119.914 -0.137 0.000 2.715 176 V HA 0.840 4.960 4.120 0.000 0.000 0.310 176 V C -1.349 174.793 176.094 0.079 0.000 1.054 176 V CA -0.901 61.423 62.300 0.040 0.000 0.928 176 V CB 0.912 32.726 31.823 -0.015 0.000 1.007 176 V HN 0.811 nan 8.190 nan 0.000 0.437 177 F N 4.653 124.747 119.950 0.240 0.000 2.460 177 F HA 0.828 5.355 4.527 0.000 0.000 0.341 177 F C -0.372 175.625 175.800 0.327 0.000 1.130 177 F CA -0.738 57.398 58.000 0.225 0.000 0.962 177 F CB 1.637 40.707 39.000 0.116 0.000 1.171 177 F HN 0.650 nan 8.300 nan 0.000 0.436 178 F N -0.041 120.032 119.950 0.205 0.000 2.626 178 F HA 0.694 5.221 4.527 0.000 0.000 0.311 178 F C -0.902 174.978 175.800 0.133 0.000 1.088 178 F CA -1.923 56.170 58.000 0.156 0.000 0.949 178 F CB 1.124 40.204 39.000 0.134 0.000 1.322 178 F HN 0.124 nan 8.300 nan 0.000 0.461 179 K N 1.631 122.146 120.400 0.192 0.000 2.295 179 K HA 0.447 4.767 4.320 0.000 0.000 0.270 179 K C -0.640 175.988 176.600 0.046 0.000 1.011 179 K CA -0.716 55.613 56.287 0.071 0.000 0.953 179 K CB 1.568 34.130 32.500 0.104 0.000 0.956 179 K HN 0.531 nan 8.250 nan 0.000 0.477 180 V N 1.775 121.676 119.914 -0.021 0.000 2.715 180 V HA 0.147 4.267 4.120 0.000 0.000 0.299 180 V C 1.405 177.541 176.094 0.070 0.000 1.054 180 V CA 1.322 63.622 62.300 -0.000 0.000 1.077 180 V CB 0.624 32.434 31.823 -0.022 0.000 0.972 180 V HN 1.168 nan 8.190 nan 0.000 0.484 181 G N 3.387 112.247 108.800 0.101 0.000 2.234 181 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 181 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 181 G C 0.001 174.974 174.900 0.122 0.000 0.997 181 G CA 0.156 45.311 45.100 0.093 0.000 0.623 181 G HN 0.644 nan 8.290 nan 0.000 0.514 182 D N -0.301 120.209 120.400 0.185 0.000 2.549 182 D HA 0.712 5.352 4.640 0.000 0.000 0.270 182 D C 0.255 176.715 176.300 0.267 0.000 1.181 182 D CA 0.549 54.673 54.000 0.207 0.000 1.070 182 D CB 1.397 42.339 40.800 0.236 0.000 1.154 182 D HN 0.128 nan 8.370 nan 0.000 0.602 183 T N -1.081 113.569 114.554 0.159 0.000 2.907 183 T HA 0.495 4.845 4.350 0.000 0.000 0.292 183 T C -1.053 173.533 174.700 -0.190 0.000 1.043 183 T CA -0.547 61.567 62.100 0.023 0.000 1.003 183 T CB 1.071 69.943 68.868 0.007 0.000 1.084 183 T HN 0.125 nan 8.240 nan 0.000 0.483 184 S N 2.087 117.496 115.700 -0.486 0.000 2.454 184 S HA 0.742 5.212 4.470 0.000 0.000 0.306 184 S C -0.743 173.819 174.600 -0.063 0.000 1.100 184 S CA -0.786 57.096 58.200 -0.530 0.000 1.087 184 S CB 0.680 63.134 63.200 -1.244 0.000 1.019 184 S HN 0.765 nan 8.310 nan 0.000 0.480 185 R N 3.456 124.007 120.500 0.084 0.000 2.628 185 R HA 0.767 5.107 4.340 0.000 0.000 0.288 185 R C -1.522 175.000 176.300 0.370 0.000 0.980 185 R CA -0.563 55.650 56.100 0.188 0.000 0.891 185 R CB 0.877 31.215 30.300 0.063 0.000 1.188 185 R HN 0.631 nan 8.270 nan 0.000 0.450 186 F N 0.010 119.981 119.950 0.037 0.000 2.770 186 F HA 0.638 5.165 4.527 0.000 0.000 0.313 186 F C -1.625 174.220 175.800 0.076 0.000 1.154 186 F CA -1.028 57.005 58.000 0.055 0.000 0.923 186 F CB 0.890 39.930 39.000 0.066 0.000 1.301 186 F HN 0.486 nan 8.300 nan 0.000 0.449 187 S N 0.505 116.243 115.700 0.063 0.000 2.566 187 S HA 0.928 5.398 4.470 0.000 0.000 0.298 187 S C -1.467 173.174 174.600 0.068 0.000 1.083 187 S CA -0.825 57.338 58.200 -0.061 0.000 0.978 187 S CB 1.903 65.070 63.200 -0.056 0.000 1.073 187 S HN 0.850 nan 8.310 nan 0.000 0.491 188 V N 2.806 122.751 119.914 0.052 0.000 2.540 188 V HA 0.584 4.704 4.120 0.000 0.000 0.302 188 V C -2.217 173.956 176.094 0.132 0.000 1.035 188 V CA -1.992 60.385 62.300 0.127 0.000 0.873 188 V CB 1.732 33.662 31.823 0.179 0.000 0.992 188 V HN 0.867 nan 8.190 nan 0.000 0.428 189 P HA 0.073 nan 4.420 nan 0.000 0.274 189 P C -0.809 176.599 177.300 0.180 0.000 1.246 189 P CA -0.381 62.814 63.100 0.158 0.000 0.795 189 P CB 0.621 32.396 31.700 0.125 0.000 1.006 190 Y N 2.145 122.498 120.300 0.089 0.000 2.802 190 Y HA 0.089 4.639 4.550 0.000 0.000 0.351 190 Y C 0.939 176.838 175.900 -0.003 0.000 1.237 190 Y CA -0.012 58.097 58.100 0.015 0.000 1.599 190 Y CB -0.331 38.060 38.460 -0.114 0.000 1.214 190 Y HN 0.130 nan 8.280 nan 0.000 0.520 191 V N 4.086 123.751 119.914 -0.414 0.000 3.421 191 V HA 0.433 4.553 4.120 0.000 0.000 0.316 191 V C 1.071 176.849 176.094 -0.527 0.000 1.347 191 V CA 0.033 62.119 62.300 -0.357 0.000 1.183 191 V CB -0.948 30.818 31.823 -0.095 0.000 1.092 191 V HN 0.928 nan 8.190 nan 0.000 0.433 192 G N 0.010 108.019 108.800 -1.317 0.000 2.491 192 G HA2 0.355 4.315 3.960 0.000 0.000 0.238 192 G HA3 0.355 4.315 3.960 0.000 0.000 0.238 192 G C 0.567 175.249 174.900 -0.363 0.000 1.277 192 G CA -0.387 44.255 45.100 -0.763 0.000 0.851 192 G HN 0.347 nan 8.290 nan 0.000 0.573 193 L N 0.908 122.050 121.223 -0.136 0.000 2.240 193 L HA 0.120 4.460 4.340 0.000 0.000 0.211 193 L C 2.062 178.912 176.870 -0.034 0.000 1.106 193 L CA 0.775 55.569 54.840 -0.077 0.000 0.793 193 L CB -0.463 41.563 42.059 -0.054 0.000 0.927 193 L HN 0.617 nan 8.230 nan 0.000 0.446 194 A N -0.754 122.064 122.820 -0.004 0.000 2.517 194 A HA 0.334 4.654 4.320 0.000 0.000 0.280 194 A C 1.328 178.945 177.584 0.054 0.000 1.353 194 A CA -0.144 51.895 52.037 0.004 0.000 0.907 194 A CB 0.455 19.450 19.000 -0.009 0.000 1.495 194 A HN 0.016 nan 8.150 nan 0.000 0.506 195 S N -0.839 114.827 115.700 -0.056 0.000 2.562 195 S HA 0.450 4.920 4.470 0.000 0.000 0.221 195 S C 0.491 174.926 174.600 -0.275 0.000 0.975 195 S CA 0.689 58.808 58.200 -0.135 0.000 0.918 195 S CB -0.335 62.724 63.200 -0.235 0.000 0.772 195 S HN 1.230 nan 8.310 nan 0.000 0.531 196 A N 0.109 122.841 122.820 -0.147 0.000 2.599 196 A HA 0.683 5.003 4.320 0.000 0.000 0.290 196 A C -1.922 175.722 177.584 0.100 0.000 1.101 196 A CA -0.779 51.157 52.037 -0.169 0.000 0.674 196 A CB 0.486 19.387 19.000 -0.165 0.000 1.277 196 A HN 0.119 nan 8.150 nan 0.000 0.419 197 Y N 1.357 121.799 120.300 0.237 0.000 2.309 197 Y HA 0.310 4.860 4.550 0.000 0.000 0.327 197 Y C 0.956 176.989 175.900 0.222 0.000 1.172 197 Y CA -0.417 57.792 58.100 0.182 0.000 1.280 197 Y CB 0.886 39.391 38.460 0.075 0.000 1.234 197 Y HN 0.592 nan 8.280 nan 0.000 0.512 198 N N 1.629 120.532 118.700 0.340 0.000 2.426 198 N HA 0.139 4.879 4.740 0.000 0.000 0.275 198 N C -0.439 175.144 175.510 0.123 0.000 1.019 198 N CA -0.245 52.958 53.050 0.255 0.000 0.941 198 N CB 1.277 39.888 38.487 0.206 0.000 1.123 198 N HN 0.686 nan 8.380 nan 0.000 0.486 199 C N 2.220 121.574 119.300 0.089 0.000 2.634 199 C HA 0.289 4.749 4.460 0.000 0.000 0.268 199 C C 0.107 174.744 174.990 -0.589 0.000 1.322 199 C CA 0.116 59.048 59.018 -0.143 0.000 1.737 199 C CB -1.038 26.730 27.740 0.047 0.000 1.976 199 C HN 0.579 nan 8.230 nan 0.000 0.547 200 F N -1.341 118.617 119.950 0.013 0.000 2.613 200 F HA 0.515 5.042 4.527 0.000 0.000 0.310 200 F C -0.702 175.139 175.800 0.068 0.000 1.085 200 F CA -1.030 56.974 58.000 0.007 0.000 0.945 200 F CB 1.316 40.298 39.000 -0.031 0.000 1.298 200 F HN -0.082 nan 8.300 nan 0.000 0.455 201 Y N 1.790 122.106 120.300 0.027 0.000 2.274 201 Y HA 0.285 4.835 4.550 0.000 0.000 0.323 201 Y C -0.995 174.790 175.900 -0.192 0.000 1.171 201 Y CA -1.515 56.556 58.100 -0.048 0.000 1.163 201 Y CB 0.989 39.407 38.460 -0.071 0.000 1.183 201 Y HN 0.597 nan 8.280 nan 0.000 0.424 202 D N 3.904 124.031 120.400 -0.455 0.000 2.801 202 D HA 0.472 5.112 4.640 0.000 0.000 0.232 202 D C 0.154 176.084 176.300 -0.618 0.000 1.128 202 D CA 0.967 54.716 54.000 -0.418 0.000 1.003 202 D CB -0.313 40.430 40.800 -0.096 0.000 1.110 202 D HN 0.834 nan 8.370 nan 0.000 0.477 203 G N 0.080 108.170 108.800 -1.183 0.000 2.619 203 G HA2 0.490 4.450 3.960 0.000 0.000 0.305 203 G HA3 0.490 4.450 3.960 0.000 0.000 0.305 203 G C -1.739 172.795 174.900 -0.611 0.000 1.330 203 G CA -0.696 43.881 45.100 -0.871 0.000 0.789 203 G HN 0.114 nan 8.290 nan 0.000 0.487 204 Y N -1.003 119.371 120.300 0.123 0.000 2.665 204 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 204 Y C 1.628 177.708 175.900 0.300 0.000 1.085 204 Y CA -0.228 58.016 58.100 0.240 0.000 1.096 204 Y CB 2.063 40.607 38.460 0.140 0.000 1.301 204 Y HN 0.587 nan 8.280 nan 0.000 0.493 205 S N -0.441 115.523 115.700 0.440 0.000 2.481 205 S HA 0.015 4.485 4.470 0.000 0.000 0.231 205 S C 0.052 174.898 174.600 0.411 0.000 0.996 205 S CA 1.372 59.784 58.200 0.353 0.000 0.942 205 S CB -0.708 62.668 63.200 0.293 0.000 0.768 205 S HN 0.896 nan 8.310 nan 0.000 0.520 206 H N -1.290 117.893 119.070 0.189 0.000 2.951 206 H HA 0.258 4.814 4.556 0.000 0.000 0.292 206 H C -2.356 173.014 175.328 0.071 0.000 1.412 206 H CA -0.823 55.294 56.048 0.115 0.000 1.206 206 H CB -0.372 29.434 29.762 0.074 0.000 1.862 206 H HN 0.044 nan 8.280 nan 0.000 0.502 207 D N 1.739 122.114 120.400 -0.042 0.000 2.498 207 D HA 0.158 4.798 4.640 0.000 0.000 0.229 207 D C -0.642 175.476 176.300 -0.302 0.000 1.188 207 D CA 0.737 54.635 54.000 -0.171 0.000 1.028 207 D CB 0.293 41.059 40.800 -0.057 0.000 1.087 207 D HN 0.418 nan 8.370 nan 0.000 0.510 208 D N -0.656 119.427 120.400 -0.528 0.000 2.780 208 D HA 0.364 5.004 4.640 0.000 0.000 0.242 208 D C 0.638 176.743 176.300 -0.324 0.000 1.135 208 D CA -0.810 52.921 54.000 -0.448 0.000 0.859 208 D CB 1.578 41.926 40.800 -0.753 0.000 1.530 208 D HN 0.071 nan 8.370 nan 0.000 0.493 209 A N 2.943 125.645 122.820 -0.196 0.000 2.172 209 A HA -0.064 4.256 4.320 0.000 0.000 0.216 209 A C 1.274 178.791 177.584 -0.112 0.000 1.154 209 A CA 1.120 53.062 52.037 -0.157 0.000 0.701 209 A CB -0.074 18.866 19.000 -0.099 0.000 0.789 209 A HN 0.614 nan 8.150 nan 0.000 0.465 210 E N -1.427 118.725 120.200 -0.080 0.000 2.541 210 E HA 0.066 4.416 4.350 0.000 0.000 0.219 210 E C 0.478 177.100 176.600 0.037 0.000 0.922 210 E CA 0.082 56.473 56.400 -0.015 0.000 1.095 210 E CB -0.262 29.441 29.700 0.005 0.000 1.112 210 E HN 0.341 nan 8.360 nan 0.000 0.516 211 T N 1.722 116.295 114.554 0.032 0.000 2.855 211 T HA -0.013 4.337 4.350 0.000 0.000 0.322 211 T C 0.474 175.319 174.700 0.242 0.000 1.088 211 T CA -0.088 62.095 62.100 0.138 0.000 1.104 211 T CB 0.539 69.502 68.868 0.159 0.000 0.996 211 T HN -0.160 nan 8.240 nan 0.000 0.549 212 Q N 1.452 121.390 119.800 0.231 0.000 2.428 212 Q HA 0.148 4.488 4.340 0.000 0.000 0.276 212 Q C -0.798 175.385 176.000 0.304 0.000 1.059 212 Q CA 0.368 56.308 55.803 0.230 0.000 0.923 212 Q CB 0.408 29.229 28.738 0.139 0.000 1.283 212 Q HN 0.748 nan 8.270 nan 0.000 0.447 213 Y N -0.708 119.610 120.300 0.031 0.000 2.446 213 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 213 Y C 0.236 176.061 175.900 -0.126 0.000 0.984 213 Y CA 0.634 58.590 58.100 -0.241 0.000 1.058 213 Y CB 1.486 39.786 38.460 -0.266 0.000 1.220 213 Y HN 0.817 nan 8.280 nan 0.000 0.455 214 G N 3.816 112.180 108.800 -0.726 0.000 2.525 214 G HA2 -0.199 3.761 3.960 0.000 0.000 0.685 214 G HA3 -0.199 3.761 3.960 0.000 0.000 0.685 214 G C 0.231 175.098 174.900 -0.055 0.000 1.290 214 G CA -0.419 44.405 45.100 -0.460 0.000 0.915 214 G HN 1.461 nan 8.290 nan 0.000 0.548 215 I N -1.443 119.110 120.570 -0.028 0.000 3.164 215 I HA 0.025 4.196 4.170 0.000 0.000 0.278 215 I C 1.970 178.065 176.117 -0.038 0.000 1.320 215 I CA 1.797 63.090 61.300 -0.013 0.000 1.422 215 I CB -0.833 37.131 38.000 -0.060 0.000 1.066 215 I HN 0.425 nan 8.210 nan 0.000 0.503 216 T N 1.576 116.114 114.554 -0.028 0.000 2.833 216 T HA -0.099 4.251 4.350 0.000 0.000 0.269 216 T C 1.839 176.528 174.700 -0.019 0.000 1.054 216 T CA 1.739 63.827 62.100 -0.020 0.000 1.135 216 T CB -0.319 68.549 68.868 -0.000 0.000 0.869 216 T HN 0.567 nan 8.240 nan 0.000 0.466 217 V N -1.790 118.125 119.914 0.001 0.000 3.649 217 V HA 0.342 4.462 4.120 0.000 0.000 0.275 217 V C 1.724 177.795 176.094 -0.038 0.000 1.281 217 V CA 0.382 62.684 62.300 0.004 0.000 1.143 217 V CB -0.491 31.383 31.823 0.084 0.000 0.892 217 V HN 0.178 nan 8.190 nan 0.000 0.441 218 L N 0.545 121.714 121.223 -0.089 0.000 2.347 218 L HA 0.469 4.809 4.340 0.000 0.000 0.196 218 L C 0.978 177.821 176.870 -0.046 0.000 1.072 218 L CA 1.006 55.760 54.840 -0.144 0.000 0.817 218 L CB -0.323 41.562 42.059 -0.291 0.000 1.029 218 L HN 0.318 nan 8.230 nan 0.000 0.478 219 N N 0.786 119.464 118.700 -0.038 0.000 2.895 219 N HA 0.023 4.763 4.740 0.000 0.000 0.277 219 N C -0.655 174.868 175.510 0.022 0.000 1.185 219 N CA 0.257 53.292 53.050 -0.025 0.000 1.106 219 N CB -0.616 37.831 38.487 -0.067 0.000 1.422 219 N HN 0.328 nan 8.380 nan 0.000 0.521 220 H N 2.648 121.670 119.070 -0.080 0.000 2.572 220 H HA 0.179 4.735 4.556 0.000 0.000 0.248 220 H C 0.233 175.514 175.328 -0.078 0.000 1.397 220 H CA -0.503 55.498 56.048 -0.079 0.000 1.319 220 H CB 0.454 30.179 29.762 -0.063 0.000 1.452 220 H HN 0.187 nan 8.280 nan 0.000 0.535 221 M N 2.944 122.515 119.600 -0.048 0.000 2.419 221 M HA 0.195 4.675 4.480 0.000 0.000 0.252 221 M C 1.161 177.414 176.300 -0.079 0.000 1.143 221 M CA 0.420 55.666 55.300 -0.090 0.000 0.985 221 M CB -0.029 32.511 32.600 -0.099 0.000 1.489 221 M HN 0.770 nan 8.290 nan 0.000 0.484 222 G N 1.868 110.592 108.800 -0.127 0.000 2.645 222 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 222 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 222 G C -0.353 174.447 174.900 -0.168 0.000 1.331 222 G CA -0.103 44.900 45.100 -0.161 0.000 0.890 222 G HN 0.723 nan 8.290 nan 0.000 0.572 223 S N -1.605 113.974 115.700 -0.202 0.000 2.651 223 S HA 0.798 5.268 4.470 0.000 0.000 0.279 223 S C -0.397 174.106 174.600 -0.160 0.000 1.148 223 S CA 0.141 58.213 58.200 -0.214 0.000 0.837 223 S CB 1.961 65.075 63.200 -0.143 0.000 1.138 223 S HN 2.082 nan 8.310 nan 0.000 0.478 224 M N 1.113 120.643 119.600 -0.117 0.000 2.253 224 M HA 0.890 5.370 4.480 0.000 0.000 0.314 224 M C -0.537 175.561 176.300 -0.335 0.000 1.019 224 M CA -0.854 54.344 55.300 -0.169 0.000 0.932 224 M CB 1.713 34.258 32.600 -0.091 0.000 1.606 224 M HN 0.820 nan 8.290 nan 0.000 0.430 225 A N 3.493 126.102 122.820 -0.352 0.000 2.316 225 A HA 0.874 5.194 4.320 0.000 0.000 0.284 225 A C -1.324 176.117 177.584 -0.238 0.000 1.115 225 A CA -0.435 51.514 52.037 -0.147 0.000 0.812 225 A CB 0.333 19.236 19.000 -0.161 0.000 1.064 225 A HN 0.817 nan 8.150 nan 0.000 0.489 226 F N 0.210 120.464 119.950 0.507 0.000 2.576 226 F HA 0.764 5.291 4.527 0.000 0.000 0.313 226 F C 0.484 176.507 175.800 0.372 0.000 1.078 226 F CA -0.479 57.755 58.000 0.390 0.000 0.921 226 F CB 2.393 41.558 39.000 0.275 0.000 1.232 226 F HN 0.876 nan 8.300 nan 0.000 0.459 227 R N 1.118 121.790 120.500 0.288 0.000 2.747 227 R HA 0.763 5.103 4.340 0.000 0.000 0.272 227 R C -2.315 173.979 176.300 -0.010 0.000 1.032 227 R CA -0.927 55.197 56.100 0.039 0.000 0.896 227 R CB 1.602 31.567 30.300 -0.558 0.000 1.253 227 R HN 0.653 nan 8.270 nan 0.000 0.461 228 I N 2.851 123.421 120.570 -0.001 0.000 2.390 228 I HA 0.178 4.348 4.170 0.000 0.000 0.283 228 I C 1.105 177.273 176.117 0.084 0.000 1.016 228 I CA -0.890 60.404 61.300 -0.009 0.000 1.151 228 I CB 2.141 40.110 38.000 -0.053 0.000 1.293 228 I HN 0.565 nan 8.210 nan 0.000 0.458 229 V N 5.273 125.245 119.914 0.097 0.000 2.317 229 V HA -0.297 3.823 4.120 0.000 0.000 0.251 229 V C 0.938 177.183 176.094 0.253 0.000 1.065 229 V CA 1.572 63.987 62.300 0.191 0.000 1.049 229 V CB -1.050 30.881 31.823 0.180 0.000 0.651 229 V HN 0.778 nan 8.190 nan 0.000 0.450 230 N N 0.773 119.545 118.700 0.119 0.000 2.374 230 N HA 0.044 4.784 4.740 0.000 0.000 0.241 230 N C 0.246 175.778 175.510 0.036 0.000 1.262 230 N CA 0.125 53.217 53.050 0.070 0.000 0.880 230 N CB 0.159 38.649 38.487 0.005 0.000 1.105 230 N HN 0.365 nan 8.380 nan 0.000 0.438 231 E N 0.368 120.587 120.200 0.032 0.000 2.605 231 E HA 0.022 4.372 4.350 0.000 0.000 0.255 231 E C -0.072 176.422 176.600 -0.177 0.000 1.369 231 E CA -0.209 56.166 56.400 -0.042 0.000 1.017 231 E CB 0.125 29.817 29.700 -0.014 0.000 1.086 231 E HN 0.753 nan 8.360 nan 0.000 0.605 232 H N -1.242 117.703 119.070 -0.209 0.000 2.551 232 H HA 0.304 4.860 4.556 0.000 0.000 0.358 232 H C -0.398 174.844 175.328 -0.142 0.000 1.151 232 H CA -0.528 55.389 56.048 -0.219 0.000 1.374 232 H CB 0.702 30.318 29.762 -0.244 0.000 1.473 232 H HN 0.083 nan 8.280 nan 0.000 0.574 233 D N 0.949 121.244 120.400 -0.175 0.000 2.549 233 D HA 0.029 4.669 4.640 0.000 0.000 0.270 233 D C 1.098 177.363 176.300 -0.058 0.000 1.181 233 D CA -0.605 53.305 54.000 -0.149 0.000 1.070 233 D CB 1.072 41.758 40.800 -0.190 0.000 1.154 233 D HN 0.862 nan 8.370 nan 0.000 0.602 234 E N -0.473 119.734 120.200 0.011 0.000 2.051 234 E HA -0.131 4.219 4.350 0.000 0.000 0.192 234 E C 0.616 177.224 176.600 0.014 0.000 0.991 234 E CA 0.830 57.266 56.400 0.059 0.000 0.799 234 E CB 0.064 29.817 29.700 0.089 0.000 0.748 234 E HN 0.490 nan 8.360 nan 0.000 0.449 235 H N 0.141 119.166 119.070 -0.076 0.000 2.544 235 H HA 0.301 4.857 4.556 0.000 0.000 0.365 235 H C -0.301 174.980 175.328 -0.078 0.000 1.268 235 H CA -0.301 55.687 56.048 -0.100 0.000 1.400 235 H CB 0.587 30.244 29.762 -0.174 0.000 1.538 235 H HN -0.132 nan 8.280 nan 0.000 0.597 236 K N 0.929 121.282 120.400 -0.079 0.000 2.156 236 K HA 0.281 4.601 4.320 0.000 0.000 0.271 236 K C -1.057 175.503 176.600 -0.068 0.000 0.995 236 K CA -0.518 55.693 56.287 -0.126 0.000 0.890 236 K CB 0.863 33.316 32.500 -0.078 0.000 1.073 236 K HN 0.729 nan 8.250 nan 0.000 0.454 237 T N 4.074 118.562 114.554 -0.110 0.000 2.824 237 T HA 0.355 4.705 4.350 0.000 0.000 0.282 237 T C -0.968 173.701 174.700 -0.050 0.000 0.993 237 T CA -0.737 61.340 62.100 -0.038 0.000 0.967 237 T CB 1.052 69.900 68.868 -0.033 0.000 0.960 237 T HN 0.311 nan 8.240 nan 0.000 0.441 238 L N 3.721 124.927 121.223 -0.030 0.000 2.264 238 L HA 0.471 4.811 4.340 0.000 0.000 0.287 238 L C -0.450 176.399 176.870 -0.035 0.000 1.039 238 L CA -0.365 54.452 54.840 -0.039 0.000 0.829 238 L CB 1.183 43.221 42.059 -0.036 0.000 1.211 238 L HN 0.476 nan 8.230 nan 0.000 0.427 239 V N 4.101 123.989 119.914 -0.044 0.000 2.370 239 V HA 0.400 4.520 4.120 0.000 0.000 0.279 239 V C 0.137 176.196 176.094 -0.059 0.000 1.029 239 V CA -0.852 61.422 62.300 -0.043 0.000 0.870 239 V CB 1.585 33.380 31.823 -0.047 0.000 0.984 239 V HN 0.587 nan 8.190 nan 0.000 0.451 240 K N 5.206 125.570 120.400 -0.059 0.000 2.235 240 K HA 0.646 4.966 4.320 0.000 0.000 0.266 240 K C -1.050 175.489 176.600 -0.102 0.000 0.980 240 K CA -0.340 55.894 56.287 -0.089 0.000 0.849 240 K CB 1.058 33.514 32.500 -0.074 0.000 1.098 240 K HN 0.618 nan 8.250 nan 0.000 0.445 241 I N 4.480 124.940 120.570 -0.184 0.000 2.404 241 I HA 0.402 4.572 4.170 0.000 0.000 0.293 241 I C -0.208 175.744 176.117 -0.274 0.000 0.992 241 I CA -0.850 60.316 61.300 -0.224 0.000 1.149 241 I CB 1.758 39.492 38.000 -0.443 0.000 1.315 241 I HN 0.472 nan 8.210 nan 0.000 0.446 242 R N 4.920 125.321 120.500 -0.165 0.000 2.480 242 R HA 0.640 4.980 4.340 0.000 0.000 0.306 242 R C -1.305 174.863 176.300 -0.221 0.000 0.958 242 R CA -0.722 55.222 56.100 -0.260 0.000 0.861 242 R CB 2.440 32.632 30.300 -0.181 0.000 1.171 242 R HN 0.314 nan 8.270 nan 0.000 0.445 243 V N 4.365 124.058 119.914 -0.368 0.000 2.398 243 V HA 0.372 4.492 4.120 0.000 0.000 0.286 243 V C -0.877 175.037 176.094 -0.300 0.000 1.026 243 V CA -0.655 61.545 62.300 -0.167 0.000 0.868 243 V CB 0.956 32.668 31.823 -0.184 0.000 0.982 243 V HN 0.590 nan 8.190 nan 0.000 0.443 244 Y N 3.194 123.553 120.300 0.099 0.000 2.409 244 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 244 Y C 0.163 176.129 175.900 0.111 0.000 1.033 244 Y CA -0.608 57.535 58.100 0.072 0.000 1.094 244 Y CB 1.526 39.988 38.460 0.004 0.000 1.210 244 Y HN 0.639 nan 8.280 nan 0.000 0.456 245 H N 3.942 123.054 119.070 0.069 0.000 2.538 245 H HA 0.568 5.124 4.556 0.000 0.000 0.353 245 H C -1.417 173.784 175.328 -0.212 0.000 1.109 245 H CA -0.997 54.952 56.048 -0.165 0.000 1.192 245 H CB 1.661 31.362 29.762 -0.101 0.000 1.555 245 H HN 0.844 nan 8.280 nan 0.000 0.518 246 R N 3.575 123.624 120.500 -0.751 0.000 2.502 246 R HA 0.620 4.960 4.340 0.000 0.000 0.300 246 R C -1.397 174.444 176.300 -0.765 0.000 0.984 246 R CA -0.686 55.107 56.100 -0.511 0.000 0.882 246 R CB 1.290 31.384 30.300 -0.345 0.000 1.180 246 R HN 0.657 nan 8.270 nan 0.000 0.444 247 A N 4.156 126.645 122.820 -0.553 0.000 2.316 247 A HA 0.537 4.857 4.320 0.000 0.000 0.284 247 A C -0.901 176.447 177.584 -0.393 0.000 1.115 247 A CA -0.524 51.138 52.037 -0.625 0.000 0.812 247 A CB 0.606 18.990 19.000 -1.026 0.000 1.064 247 A HN 0.820 nan 8.150 nan 0.000 0.489 248 K N 0.760 120.976 120.400 -0.307 0.000 2.543 248 K HA 0.563 4.883 4.320 0.000 0.000 0.255 248 K C -0.989 175.453 176.600 -0.264 0.000 0.934 248 K CA -0.773 55.313 56.287 -0.335 0.000 0.810 248 K CB 0.901 33.091 32.500 -0.516 0.000 1.315 248 K HN 0.907 nan 8.250 nan 0.000 0.433 249 H N -0.525 118.562 119.070 0.027 0.000 3.030 249 H HA -0.101 4.455 4.556 0.000 0.000 0.324 249 H C -0.711 174.661 175.328 0.073 0.000 1.323 249 H CA -0.063 56.008 56.048 0.039 0.000 1.207 249 H CB -1.441 28.353 29.762 0.052 0.000 1.442 249 H HN 0.357 nan 8.280 nan 0.000 0.443 250 V N 1.053 121.053 119.914 0.144 0.000 2.715 250 V HA 0.161 4.281 4.120 0.000 0.000 0.299 250 V C 0.782 176.851 176.094 -0.041 0.000 1.054 250 V CA 0.484 62.852 62.300 0.113 0.000 1.077 250 V CB 1.631 33.482 31.823 0.047 0.000 0.972 250 V HN 0.386 nan 8.190 nan 0.000 0.484 251 E N 2.040 122.164 120.200 -0.127 0.000 2.287 251 E HA 0.677 5.027 4.350 0.000 0.000 0.274 251 E C -0.961 175.219 176.600 -0.701 0.000 0.896 251 E CA -0.495 55.606 56.400 -0.498 0.000 0.788 251 E CB 2.143 31.543 29.700 -0.500 0.000 1.244 251 E HN 0.844 nan 8.360 nan 0.000 0.408 252 A N 3.505 125.767 122.820 -0.930 0.000 2.401 252 A HA 0.793 5.113 4.320 0.000 0.000 0.310 252 A C -1.509 175.680 177.584 -0.657 0.000 1.075 252 A CA -0.623 50.978 52.037 -0.728 0.000 0.746 252 A CB 1.371 19.641 19.000 -1.215 0.000 1.277 252 A HN 0.543 nan 8.150 nan 0.000 0.425 253 W N 1.207 122.560 121.300 0.087 0.000 2.950 253 W HA 0.449 5.109 4.660 -0.000 0.000 0.340 253 W C -0.556 176.138 176.519 0.292 0.000 1.139 253 W CA -0.765 56.696 57.345 0.193 0.000 1.188 253 W CB 1.188 30.786 29.460 0.231 0.000 1.426 253 W HN 0.554 nan 8.180 nan 0.000 0.531 254 I N 1.682 122.538 120.570 0.476 0.000 7.907 254 I HA -0.218 3.952 4.170 0.000 0.000 0.126 254 I C -2.025 174.260 176.117 0.281 0.000 1.799 254 I CA -0.262 61.235 61.300 0.328 0.000 2.135 254 I CB -2.175 36.007 38.000 0.304 0.000 3.645 254 I HN -0.029 nan 8.210 nan 0.000 0.198 255 P HA 0.377 nan 4.420 nan 0.000 0.272 255 P C -0.142 177.179 177.300 0.036 0.000 1.230 255 P CA -0.010 63.184 63.100 0.157 0.000 0.788 255 P CB 1.137 32.909 31.700 0.119 0.000 0.949 256 R N 0.005 120.475 120.500 -0.050 0.000 2.831 256 R HA 0.771 5.111 4.340 0.000 0.000 0.266 256 R C -0.757 175.483 176.300 -0.099 0.000 1.051 256 R CA -1.275 54.770 56.100 -0.091 0.000 0.943 256 R CB 0.468 30.663 30.300 -0.175 0.000 1.228 256 R HN 0.344 nan 8.270 nan 0.000 0.467 257 A N 1.646 124.407 122.820 -0.098 0.000 2.546 257 A HA 0.306 4.626 4.320 0.000 0.000 0.243 257 A C -1.952 175.593 177.584 -0.064 0.000 1.063 257 A CA -0.721 51.270 52.037 -0.076 0.000 0.757 257 A CB -0.698 18.258 19.000 -0.074 0.000 0.991 257 A HN 0.490 nan 8.150 nan 0.000 0.503 258 P HA 0.225 nan 4.420 nan 0.000 0.272 258 P C 0.004 177.298 177.300 -0.010 0.000 1.230 258 P CA -0.436 62.654 63.100 -0.017 0.000 0.788 258 P CB 0.448 32.138 31.700 -0.017 0.000 0.949 259 R N 1.249 121.763 120.500 0.022 0.000 2.491 259 R HA 0.381 4.721 4.340 0.000 0.000 0.283 259 R C 0.599 176.856 176.300 -0.070 0.000 1.072 259 R CA 0.117 56.197 56.100 -0.035 0.000 1.048 259 R CB 0.311 30.569 30.300 -0.069 0.000 0.983 259 R HN 0.573 nan 8.270 nan 0.000 0.450 260 A N 5.738 128.487 122.820 -0.117 0.000 1.969 260 A HA 0.236 4.556 4.320 0.000 0.000 0.205 260 A C 0.446 177.942 177.584 -0.148 0.000 1.364 260 A CA -0.001 51.966 52.037 -0.116 0.000 0.756 260 A CB 0.021 18.948 19.000 -0.122 0.000 0.988 260 A HN 0.557 nan 8.150 nan 0.000 0.490 261 L N 1.755 122.847 121.223 -0.219 0.000 2.399 261 L HA 0.312 4.652 4.340 0.000 0.000 0.266 261 L C -2.075 174.673 176.870 -0.204 0.000 1.114 261 L CA -2.138 52.570 54.840 -0.219 0.000 0.804 261 L CB 0.468 42.311 42.059 -0.361 0.000 1.146 261 L HN 0.197 nan 8.230 nan 0.000 0.451 262 P HA -0.001 nan 4.420 nan 0.000 0.270 262 P C -1.198 176.076 177.300 -0.043 0.000 1.223 262 P CA 0.031 63.107 63.100 -0.040 0.000 0.785 262 P CB 0.382 32.106 31.700 0.041 0.000 0.923 263 Y N -0.165 120.180 120.300 0.075 0.000 2.326 263 Y HA 0.259 4.809 4.550 0.000 0.000 0.324 263 Y C 2.063 178.009 175.900 0.076 0.000 1.291 263 Y CA 0.594 58.744 58.100 0.083 0.000 1.348 263 Y CB 0.810 39.307 38.460 0.063 0.000 1.294 263 Y HN 0.439 nan 8.280 nan 0.000 0.525 264 T N -4.122 110.583 114.554 0.252 0.000 2.992 264 T HA 0.263 4.613 4.350 0.000 0.000 0.255 264 T C 0.141 174.918 174.700 0.128 0.000 0.938 264 T CA 0.235 62.427 62.100 0.153 0.000 0.895 264 T CB 0.235 69.170 68.868 0.111 0.000 1.221 264 T HN 0.435 nan 8.240 nan 0.000 0.512 265 S N -0.110 115.679 115.700 0.147 0.000 2.550 265 S HA 0.616 5.086 4.470 0.000 0.000 0.270 265 S C -1.258 173.392 174.600 0.083 0.000 1.145 265 S CA -0.934 57.326 58.200 0.100 0.000 0.852 265 S CB 1.149 64.399 63.200 0.084 0.000 1.119 265 S HN 0.391 nan 8.310 nan 0.000 0.465 266 I N 3.749 124.347 120.570 0.048 0.000 2.662 266 I HA 0.287 4.457 4.170 0.000 0.000 0.285 266 I C 1.655 177.779 176.117 0.012 0.000 1.161 266 I CA 1.532 62.842 61.300 0.015 0.000 1.415 266 I CB 0.099 38.114 38.000 0.025 0.000 1.385 266 I HN 1.139 nan 8.210 nan 0.000 0.552 267 G N 5.685 114.477 108.800 -0.014 0.000 2.363 267 G HA2 -0.230 3.730 3.960 0.000 0.000 0.238 267 G HA3 -0.230 3.730 3.960 0.000 0.000 0.238 267 G C 0.438 175.340 174.900 0.004 0.000 1.062 267 G CA -0.465 44.618 45.100 -0.028 0.000 0.629 267 G HN 0.520 nan 8.290 nan 0.000 0.514 268 R N 0.984 121.520 120.500 0.061 0.000 2.528 268 R HA 0.555 4.895 4.340 0.000 0.000 0.271 268 R C 1.375 177.769 176.300 0.157 0.000 1.056 268 R CA 0.298 56.457 56.100 0.097 0.000 1.117 268 R CB 0.037 30.400 30.300 0.106 0.000 1.085 268 R HN 0.525 nan 8.270 nan 0.000 0.530 269 T N -2.563 112.099 114.554 0.179 0.000 3.107 269 T HA 0.051 4.401 4.350 0.000 0.000 0.249 269 T C 0.448 175.263 174.700 0.192 0.000 1.096 269 T CA -0.507 61.729 62.100 0.226 0.000 1.012 269 T CB -0.201 68.827 68.868 0.265 0.000 0.977 269 T HN 0.288 nan 8.240 nan 0.000 0.527 270 N N 3.168 121.950 118.700 0.136 0.000 2.292 270 N HA 0.139 4.879 4.740 0.000 0.000 0.242 270 N C -0.635 174.940 175.510 0.109 0.000 1.243 270 N CA 0.283 53.361 53.050 0.047 0.000 0.851 270 N CB 0.028 38.531 38.487 0.027 0.000 1.093 270 N HN 0.687 nan 8.380 nan 0.000 0.450 271 Y N -1.568 118.748 120.300 0.027 0.000 2.492 271 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 271 Y C -2.695 173.213 175.900 0.014 0.000 0.997 271 Y CA -2.718 55.384 58.100 0.002 0.000 1.025 271 Y CB 0.299 38.740 38.460 -0.032 0.000 1.263 271 Y HN 0.383 nan 8.280 nan 0.000 0.454 272 P HA 0.034 nan 4.420 nan 0.000 0.266 272 P C -0.975 176.408 177.300 0.138 0.000 1.193 272 P CA -0.054 63.119 63.100 0.122 0.000 0.770 272 P CB 1.303 33.069 31.700 0.110 0.000 0.836 273 K N 1.841 122.278 120.400 0.061 0.000 2.202 273 K HA 0.079 4.399 4.320 0.000 0.000 0.264 273 K C 0.430 177.072 176.600 0.071 0.000 1.010 273 K CA -0.234 56.088 56.287 0.058 0.000 0.940 273 K CB -0.118 32.393 32.500 0.020 0.000 0.983 273 K HN 0.453 nan 8.250 nan 0.000 0.475 274 N N 0.202 118.944 118.700 0.070 0.000 2.696 274 N HA -0.209 4.531 4.740 0.000 0.000 0.256 274 N C -0.882 174.661 175.510 0.055 0.000 1.031 274 N CA 0.454 53.535 53.050 0.053 0.000 0.730 274 N CB -0.797 37.711 38.487 0.036 0.000 0.894 274 N HN 0.488 nan 8.380 nan 0.000 0.544 275 T N -0.383 114.214 114.554 0.071 0.000 2.928 275 T HA 0.172 4.522 4.350 0.000 0.000 0.284 275 T C 0.118 174.829 174.700 0.018 0.000 1.008 275 T CA -0.578 61.552 62.100 0.050 0.000 1.057 275 T CB 0.916 69.821 68.868 0.063 0.000 1.018 275 T HN 0.108 nan 8.240 nan 0.000 0.493 276 E N 3.006 123.210 120.200 0.007 0.000 2.404 276 E HA 0.193 4.543 4.350 0.000 0.000 0.261 276 E C -2.147 174.441 176.600 -0.020 0.000 1.074 276 E CA -1.409 54.989 56.400 -0.003 0.000 0.917 276 E CB 0.391 30.090 29.700 -0.001 0.000 0.965 276 E HN 0.480 nan 8.360 nan 0.000 0.433 277 P HA -0.071 nan 4.420 nan 0.000 0.267 277 P C 0.361 177.641 177.300 -0.034 0.000 1.205 277 P CA 0.153 63.235 63.100 -0.030 0.000 0.765 277 P CB 0.738 32.425 31.700 -0.021 0.000 0.828 278 V N 4.801 124.686 119.914 -0.049 0.000 2.992 278 V HA 0.097 4.217 4.120 0.000 0.000 0.250 278 V C 0.752 176.824 176.094 -0.036 0.000 1.090 278 V CA 0.588 62.860 62.300 -0.047 0.000 1.101 278 V CB -0.294 31.488 31.823 -0.069 0.000 0.743 278 V HN 0.324 nan 8.190 nan 0.000 0.468 279 I N 2.368 122.916 120.570 -0.037 0.000 2.396 279 I HA 0.180 4.350 4.170 0.000 0.000 0.289 279 I C 0.536 176.640 176.117 -0.021 0.000 1.056 279 I CA -0.007 61.276 61.300 -0.028 0.000 1.365 279 I CB 0.622 38.604 38.000 -0.030 0.000 1.407 279 I HN 0.159 nan 8.210 nan 0.000 0.509 280 K N 6.010 126.400 120.400 -0.016 0.000 2.469 280 K HA 0.035 4.355 4.320 0.000 0.000 0.274 280 K C 0.010 176.602 176.600 -0.013 0.000 0.983 280 K CA 0.090 56.370 56.287 -0.012 0.000 0.974 280 K CB 0.579 33.075 32.500 -0.008 0.000 0.913 280 K HN 0.469 nan 8.250 nan 0.000 0.493 281 K N 3.246 123.639 120.400 -0.011 0.000 2.185 281 K HA 0.140 4.460 4.320 0.000 0.000 0.269 281 K C -0.380 176.214 176.600 -0.011 0.000 0.987 281 K CA -0.608 55.671 56.287 -0.012 0.000 0.865 281 K CB 0.873 33.366 32.500 -0.011 0.000 1.090 281 K HN 0.402 nan 8.250 nan 0.000 0.450 282 R N 3.118 123.609 120.500 -0.014 0.000 2.570 282 R HA -0.031 4.309 4.340 0.000 0.000 0.277 282 R C 0.297 176.589 176.300 -0.014 0.000 1.039 282 R CA 0.182 56.273 56.100 -0.015 0.000 1.065 282 R CB 0.545 30.831 30.300 -0.023 0.000 0.964 282 R HN 0.548 nan 8.270 nan 0.000 0.428 283 K N 2.761 123.155 120.400 -0.011 0.000 3.006 283 K HA 0.102 4.422 4.320 0.000 0.000 0.265 283 K C -0.054 176.537 176.600 -0.014 0.000 1.279 283 K CA 0.215 56.496 56.287 -0.009 0.000 1.229 283 K CB -0.293 32.205 32.500 -0.003 0.000 1.555 283 K HN 0.848 nan 8.250 nan 0.000 0.300 284 G N 0.904 109.692 108.800 -0.020 0.000 2.347 284 G HA2 -0.130 3.830 3.960 0.000 0.000 0.224 284 G HA3 -0.130 3.830 3.960 0.000 0.000 0.224 284 G C -1.383 173.495 174.900 -0.037 0.000 1.318 284 G CA -0.852 44.232 45.100 -0.027 0.000 1.016 284 G HN 0.359 nan 8.290 nan 0.000 0.469 285 D N -0.441 119.928 120.400 -0.051 0.000 2.369 285 D HA 0.282 4.922 4.640 0.000 0.000 0.241 285 D C 1.364 177.620 176.300 -0.073 0.000 1.271 285 D CA -0.127 53.835 54.000 -0.063 0.000 0.942 285 D CB 1.147 41.898 40.800 -0.082 0.000 1.129 285 D HN 0.355 nan 8.370 nan 0.000 0.476 286 I N 0.079 120.606 120.570 -0.073 0.000 3.793 286 I HA -0.040 4.130 4.170 0.000 0.000 0.315 286 I C 0.931 176.980 176.117 -0.112 0.000 1.275 286 I CA 0.390 61.646 61.300 -0.073 0.000 1.214 286 I CB 0.167 38.135 38.000 -0.053 0.000 1.018 286 I HN 0.128 nan 8.210 nan 0.000 0.439 287 K N 0.029 120.340 120.400 -0.149 0.000 2.358 287 K HA 0.240 4.560 4.320 0.000 0.000 0.197 287 K C 0.535 176.890 176.600 -0.409 0.000 1.025 287 K CA -0.092 56.051 56.287 -0.239 0.000 1.104 287 K CB 0.543 32.934 32.500 -0.181 0.000 0.855 287 K HN 0.075 nan 8.250 nan 0.000 0.531 288 S N 0.845 116.377 115.700 -0.281 0.000 2.564 288 S HA 0.190 4.660 4.470 0.000 0.000 0.278 288 S C -0.188 174.242 174.600 -0.283 0.000 1.333 288 S CA -0.371 57.673 58.200 -0.260 0.000 1.048 288 S CB 0.222 63.357 63.200 -0.108 0.000 0.900 288 S HN 0.100 nan 8.310 nan 0.000 0.505 289 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 289 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 289 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 289 Y HN 0.000 nan 8.280 nan 0.000 0.758