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 1s3y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 N N 1.249 119.833 118.700 -0.194 0.000 2.166 2 N HA 0.096 4.817 4.740 -0.031 0.000 0.213 2 N C -0.200 175.201 175.510 -0.183 0.000 1.222 2 N CA 0.542 53.479 53.050 -0.188 0.000 0.900 2 N CB 0.798 39.298 38.487 0.020 0.000 1.055 2 N HN 0.522 nan 8.380 nan 0.000 0.515 3 Q N 0.781 120.481 119.800 -0.167 0.000 2.506 3 Q HA 0.205 4.526 4.340 -0.031 0.000 0.380 3 Q C 0.179 176.126 176.000 -0.089 0.000 0.867 3 Q CA -0.358 55.415 55.803 -0.050 0.000 1.093 3 Q CB 0.217 28.978 28.738 0.038 0.000 1.388 3 Q HN 0.100 nan 8.270 nan 0.000 0.400 4 Q N 0.018 119.692 119.800 -0.209 0.000 2.365 4 Q HA 0.246 4.567 4.340 -0.031 0.000 0.203 4 Q C -0.374 175.605 176.000 -0.035 0.000 0.929 4 Q CA 0.360 56.085 55.803 -0.130 0.000 0.948 4 Q CB 0.471 29.097 28.738 -0.187 0.000 1.043 4 Q HN 0.255 nan 8.270 nan 0.000 0.505 5 K N 1.229 121.644 120.400 0.025 0.000 2.498 5 K HA 0.337 4.639 4.320 -0.031 0.000 0.254 5 K C -0.914 175.739 176.600 0.088 0.000 0.933 5 K CA -0.406 55.930 56.287 0.082 0.000 0.806 5 K CB 2.221 34.809 32.500 0.146 0.000 1.301 5 K HN 0.162 nan 8.250 nan 0.000 0.432 6 S N 2.291 118.033 115.700 0.070 0.000 2.646 6 S HA 0.553 5.004 4.470 -0.031 0.000 0.276 6 S C 0.151 174.773 174.600 0.036 0.000 1.222 6 S CA -0.888 57.351 58.200 0.065 0.000 1.014 6 S CB 0.622 63.859 63.200 0.060 0.000 0.991 6 S HN 0.439 nan 8.310 nan 0.000 0.533 7 L N 1.279 122.518 121.223 0.027 0.000 2.352 7 L HA 0.592 4.913 4.340 -0.031 0.000 0.269 7 L C -0.001 176.868 176.870 -0.002 0.000 1.034 7 L CA -0.744 54.089 54.840 -0.011 0.000 0.806 7 L CB 1.642 43.684 42.059 -0.028 0.000 1.244 7 L HN 0.679 nan 8.230 nan 0.000 0.447 8 T N 2.250 116.785 114.554 -0.032 0.000 2.848 8 T HA 0.465 4.797 4.350 -0.031 0.000 0.285 8 T C -0.693 174.104 174.700 0.162 0.000 0.995 8 T CA -0.408 61.702 62.100 0.017 0.000 0.970 8 T CB 1.950 70.789 68.868 -0.049 0.000 0.976 8 T HN 0.349 nan 8.240 nan 0.000 0.441 9 L N 4.478 125.789 121.223 0.147 0.000 2.289 9 L HA 0.741 5.062 4.340 -0.031 0.000 0.285 9 L C -0.873 176.106 176.870 0.182 0.000 1.049 9 L CA -0.750 54.201 54.840 0.184 0.000 0.804 9 L CB 0.668 42.757 42.059 0.050 0.000 1.195 9 L HN 0.679 nan 8.230 nan 0.000 0.428 10 I N 5.891 126.640 120.570 0.298 0.000 2.465 10 I HA 0.698 4.849 4.170 -0.031 0.000 0.291 10 I C -1.572 174.694 176.117 0.249 0.000 1.014 10 I CA -0.491 60.970 61.300 0.268 0.000 1.093 10 I CB 1.885 40.080 38.000 0.324 0.000 1.267 10 I HN 0.500 nan 8.210 nan 0.000 0.431 11 V N 6.245 126.234 119.914 0.125 0.000 3.225 11 V HA 0.871 4.973 4.120 -0.031 0.000 0.293 11 V C -1.583 174.533 176.094 0.038 0.000 1.405 11 V CA -0.164 62.184 62.300 0.080 0.000 1.038 11 V CB 2.237 33.942 31.823 -0.195 0.000 1.123 11 V HN 0.905 nan 8.190 nan 0.000 0.447 12 A N 5.472 128.318 122.820 0.042 0.000 2.330 12 A HA 0.962 5.263 4.320 -0.031 0.000 0.313 12 A C -0.983 176.563 177.584 -0.064 0.000 1.124 12 A CA -0.364 51.642 52.037 -0.051 0.000 0.774 12 A CB 1.077 20.039 19.000 -0.064 0.000 1.198 12 A HN 1.793 nan 8.150 nan 0.000 0.465 13 L N -0.003 121.100 121.223 -0.201 0.000 2.479 13 L HA 0.914 5.235 4.340 -0.031 0.000 0.255 13 L C -0.101 176.580 176.870 -0.316 0.000 1.026 13 L CA -0.867 53.873 54.840 -0.167 0.000 0.842 13 L CB 1.775 43.769 42.059 -0.109 0.000 1.444 13 L HN 0.627 nan 8.230 nan 0.000 0.409 14 T N -3.538 110.881 114.554 -0.225 0.000 2.847 14 T HA 0.259 4.590 4.350 -0.031 0.000 0.279 14 T C 1.291 175.775 174.700 -0.360 0.000 0.984 14 T CA 0.154 62.098 62.100 -0.261 0.000 0.988 14 T CB 1.165 69.988 68.868 -0.075 0.000 1.040 14 T HN 0.897 nan 8.240 nan 0.000 0.528 15 T N -1.205 113.126 114.554 -0.372 0.000 2.869 15 T HA -0.109 4.222 4.350 -0.031 0.000 0.270 15 T C 1.655 176.127 174.700 -0.379 0.000 1.082 15 T CA 1.259 63.102 62.100 -0.427 0.000 1.123 15 T CB -0.724 67.989 68.868 -0.259 0.000 0.856 15 T HN 0.511 nan 8.240 nan 0.000 0.499 16 S N 0.330 115.939 115.700 -0.153 0.000 2.597 16 S HA 0.296 4.747 4.470 -0.031 0.000 0.224 16 S C -0.251 174.528 174.600 0.299 0.000 0.955 16 S CA -0.636 57.612 58.200 0.079 0.000 0.933 16 S CB -0.619 62.696 63.200 0.190 0.000 0.788 16 S HN 0.609 nan 8.310 nan 0.000 0.488 17 Y N -0.632 119.718 120.300 0.083 0.000 4.668 17 Y HA -0.230 4.302 4.550 -0.031 0.000 0.234 17 Y C 1.045 177.071 175.900 0.211 0.000 1.056 17 Y CA 0.294 58.472 58.100 0.131 0.000 2.025 17 Y CB -2.151 36.423 38.460 0.192 0.000 1.613 17 Y HN 0.351 nan 8.280 nan 0.000 0.653 18 G N 1.089 109.994 108.800 0.174 0.000 2.406 18 G HA2 0.458 4.399 3.960 -0.031 0.000 0.251 18 G HA3 0.458 4.399 3.960 -0.031 0.000 0.251 18 G C 0.942 175.849 174.900 0.012 0.000 1.271 18 G CA 0.066 45.045 45.100 -0.202 0.000 0.859 18 G HN 0.734 nan 8.290 nan 0.000 0.540 19 I N -0.100 120.446 120.570 -0.041 0.000 4.442 19 I HA 0.530 4.681 4.170 -0.031 0.000 0.331 19 I C 0.543 176.674 176.117 0.023 0.000 1.364 19 I CA -0.339 61.053 61.300 0.153 0.000 1.207 19 I CB 0.857 39.007 38.000 0.250 0.000 1.298 19 I HN 0.568 nan 8.210 nan 0.000 0.463 20 G N 1.533 110.237 108.800 -0.161 0.000 2.703 20 G HA2 0.636 4.577 3.960 -0.031 0.000 0.294 20 G HA3 0.636 4.577 3.960 -0.031 0.000 0.294 20 G C -1.974 172.762 174.900 -0.275 0.000 1.451 20 G CA -0.836 44.134 45.100 -0.217 0.000 0.869 20 G HN 0.153 nan 8.290 nan 0.000 0.516 21 R N 0.778 121.127 120.500 -0.251 0.000 2.468 21 R HA 0.562 4.883 4.340 -0.031 0.000 0.302 21 R C 0.293 176.521 176.300 -0.119 0.000 1.041 21 R CA -0.356 55.628 56.100 -0.194 0.000 0.899 21 R CB 0.493 30.680 30.300 -0.190 0.000 1.167 21 R HN 0.640 nan 8.270 nan 0.000 0.483 22 S N 5.095 120.753 115.700 -0.070 0.000 3.349 22 S HA -0.248 4.203 4.470 -0.031 0.000 0.214 22 S C 0.354 174.922 174.600 -0.053 0.000 0.578 22 S CA 1.198 59.378 58.200 -0.034 0.000 1.380 22 S CB -1.147 62.057 63.200 0.006 0.000 0.888 22 S HN 0.937 nan 8.310 nan 0.000 0.349 23 N N -0.449 118.208 118.700 -0.073 0.000 2.356 23 N HA -0.324 4.397 4.740 -0.031 0.000 0.217 23 N C 1.326 176.764 175.510 -0.120 0.000 0.296 23 N CA 1.780 54.781 53.050 -0.081 0.000 4.166 23 N CB -1.927 36.527 38.487 -0.055 0.000 0.821 23 N HN 0.628 nan 8.380 nan 0.000 0.229 24 S N 1.074 116.707 115.700 -0.111 0.000 2.068 24 S HA -0.290 4.161 4.470 -0.031 0.000 0.498 24 S C 0.688 175.159 174.600 -0.214 0.000 0.963 24 S CA 3.022 61.139 58.200 -0.137 0.000 3.049 24 S CB -0.482 62.646 63.200 -0.121 0.000 2.163 24 S HN 1.452 nan 8.310 nan 0.000 0.541 25 L N -0.012 121.013 121.223 -0.331 0.000 1.568 25 L HA 0.014 4.335 4.340 -0.031 0.000 0.695 25 L C -1.995 174.444 176.870 -0.719 0.000 1.214 25 L CA 0.675 55.180 54.840 -0.558 0.000 1.422 25 L CB -1.638 40.173 42.059 -0.414 0.000 2.267 25 L HN 0.329 nan 8.230 nan 0.000 1.004 26 P HA -0.143 nan 4.420 nan 0.000 0.226 26 P C -0.153 176.979 177.300 -0.280 0.000 1.139 26 P CA 2.113 64.903 63.100 -0.517 0.000 0.777 26 P CB -0.418 31.027 31.700 -0.426 0.000 0.757 27 W N -2.329 118.819 121.300 -0.254 0.000 3.213 27 W HA 0.598 5.241 4.660 -0.029 0.000 0.318 27 W C -1.083 175.160 176.519 -0.460 0.000 1.248 27 W CA -1.637 55.323 57.345 -0.642 0.000 1.187 27 W CB 0.593 29.300 29.460 -1.255 0.000 1.403 27 W HN -0.461 nan 8.180 nan 0.000 0.556 28 K N 2.251 122.546 120.400 -0.175 0.000 2.354 28 K HA 0.507 4.808 4.320 -0.031 0.000 0.257 28 K C -1.416 175.173 176.600 -0.019 0.000 1.062 28 K CA -0.564 55.703 56.287 -0.033 0.000 0.971 28 K CB 0.275 32.803 32.500 0.047 0.000 1.305 28 K HN 0.529 nan 8.250 nan 0.000 0.449 29 L N 4.673 125.891 121.223 -0.007 0.000 2.457 29 L HA 0.243 4.564 4.340 -0.031 0.000 0.252 29 L C 0.965 177.842 176.870 0.013 0.000 1.132 29 L CA -0.022 54.802 54.840 -0.027 0.000 0.938 29 L CB 1.100 43.015 42.059 -0.239 0.000 1.246 29 L HN 0.524 nan 8.230 nan 0.000 0.476 30 K N 0.446 120.879 120.400 0.054 0.000 2.147 30 K HA -0.175 4.126 4.320 -0.031 0.000 0.205 30 K C 1.595 178.240 176.600 0.076 0.000 1.049 30 K CA 1.266 57.582 56.287 0.049 0.000 0.936 30 K CB 0.458 32.993 32.500 0.059 0.000 0.722 30 K HN 0.165 nan 8.250 nan 0.000 0.446 31 K N 0.984 121.467 120.400 0.138 0.000 2.103 31 K HA -0.070 4.232 4.320 -0.031 0.000 0.204 31 K C 1.912 178.653 176.600 0.236 0.000 1.052 31 K CA 0.990 57.401 56.287 0.207 0.000 0.945 31 K CB -0.037 32.647 32.500 0.307 0.000 0.722 31 K HN 0.102 nan 8.250 nan 0.000 0.443 32 E N 0.606 120.896 120.200 0.151 0.000 2.051 32 E HA -0.158 4.173 4.350 -0.031 0.000 0.192 32 E C 1.804 178.497 176.600 0.155 0.000 0.991 32 E CA 1.067 57.530 56.400 0.104 0.000 0.799 32 E CB -0.045 29.518 29.700 -0.229 0.000 0.748 32 E HN 0.149 nan 8.360 nan 0.000 0.449 33 I N 0.933 121.546 120.570 0.072 0.000 2.264 33 I HA -0.246 3.905 4.170 -0.031 0.000 0.248 33 I C 2.657 178.846 176.117 0.120 0.000 1.111 33 I CA 1.206 62.549 61.300 0.072 0.000 1.382 33 I CB -1.776 36.198 38.000 -0.043 0.000 1.060 33 I HN 0.071 nan 8.210 nan 0.000 0.418 34 S N 0.352 116.106 115.700 0.088 0.000 2.368 34 S HA -0.263 4.188 4.470 -0.031 0.000 0.225 34 S C 2.269 176.902 174.600 0.056 0.000 1.030 34 S CA 1.264 59.499 58.200 0.060 0.000 0.999 34 S CB -0.576 62.670 63.200 0.078 0.000 0.844 34 S HN 0.482 nan 8.310 nan 0.000 0.459 35 Y N 1.185 121.459 120.300 -0.043 0.000 2.145 35 Y HA -0.097 4.409 4.550 -0.074 0.000 0.286 35 Y C 1.941 177.762 175.900 -0.131 0.000 1.145 35 Y CA 1.942 59.939 58.100 -0.173 0.000 1.148 35 Y CB -1.003 37.221 38.460 -0.394 0.000 0.981 35 Y HN 0.397 nan 8.280 nan 0.000 0.507 36 F N 1.535 121.392 119.950 -0.154 0.000 2.065 36 F HA -0.269 4.240 4.527 -0.031 0.000 0.298 36 F C 2.514 178.144 175.800 -0.283 0.000 1.112 36 F CA 2.629 60.495 58.000 -0.224 0.000 1.212 36 F CB -0.723 38.224 39.000 -0.089 0.000 0.975 36 F HN 0.077 nan 8.300 nan 0.000 0.476 37 K N 0.261 120.494 120.400 -0.278 0.000 2.057 37 K HA -0.245 4.056 4.320 -0.031 0.000 0.207 37 K C 2.538 178.911 176.600 -0.379 0.000 1.049 37 K CA 1.574 57.638 56.287 -0.372 0.000 0.931 37 K CB -0.377 32.040 32.500 -0.137 0.000 0.714 37 K HN 0.316 nan 8.250 nan 0.000 0.440 38 R N 0.395 120.708 120.500 -0.312 0.000 2.073 38 R HA -0.110 4.211 4.340 -0.031 0.000 0.234 38 R C 2.072 178.157 176.300 -0.358 0.000 1.134 38 R CA 1.635 57.568 56.100 -0.278 0.000 0.952 38 R CB -0.181 29.977 30.300 -0.238 0.000 0.850 38 R HN 0.096 nan 8.270 nan 0.000 0.433 39 V N 0.675 120.246 119.914 -0.572 0.000 2.307 39 V HA -0.220 3.881 4.120 -0.031 0.000 0.245 39 V C 2.390 178.111 176.094 -0.622 0.000 1.045 39 V CA 2.287 64.250 62.300 -0.562 0.000 1.024 39 V CB -0.806 30.582 31.823 -0.724 0.000 0.651 39 V HN 0.649 nan 8.190 nan 0.000 0.449 40 T N -3.237 110.774 114.554 -0.905 0.000 3.113 40 T HA -0.033 4.299 4.350 -0.031 0.000 0.263 40 T C 1.657 176.102 174.700 -0.424 0.000 1.143 40 T CA 1.307 62.789 62.100 -1.030 0.000 1.090 40 T CB 0.013 68.222 68.868 -1.099 0.000 0.922 40 T HN 0.373 nan 8.240 nan 0.000 0.521 41 S N 0.117 115.635 115.700 -0.304 0.000 2.497 41 S HA 0.334 4.785 4.470 -0.031 0.000 0.221 41 S C 0.211 174.767 174.600 -0.073 0.000 1.037 41 S CA -0.794 57.313 58.200 -0.154 0.000 0.920 41 S CB -0.265 62.849 63.200 -0.145 0.000 0.800 41 S HN 0.590 nan 8.310 nan 0.000 0.505 42 F N 3.579 123.408 119.950 -0.202 0.000 2.623 42 F HA 0.299 4.854 4.527 0.045 0.000 0.383 42 F C -0.417 175.297 175.800 -0.143 0.000 1.077 42 F CA 0.103 58.000 58.000 -0.172 0.000 1.268 42 F CB 0.309 39.186 39.000 -0.205 0.000 1.053 42 F HN -0.175 nan 8.300 nan 0.000 0.571 43 V N 6.902 126.207 119.914 -1.015 0.000 2.891 43 V HA 0.272 4.373 4.120 -0.031 0.000 0.304 43 V C -2.343 173.211 176.094 -0.900 0.000 1.171 43 V CA -1.857 59.938 62.300 -0.841 0.000 0.943 43 V CB 2.102 33.690 31.823 -0.392 0.000 1.037 43 V HN 0.615 nan 8.190 nan 0.000 0.427 44 P HA 0.010 nan 4.420 nan 0.000 0.258 44 P C 1.255 178.423 177.300 -0.219 0.000 1.172 44 P CA 0.732 63.610 63.100 -0.370 0.000 0.762 44 P CB 0.515 32.099 31.700 -0.193 0.000 0.764 45 T N 1.437 115.906 114.554 -0.142 0.000 2.653 45 T HA -0.330 4.002 4.350 -0.031 0.000 0.268 45 T C 1.561 176.181 174.700 -0.133 0.000 1.035 45 T CA 1.411 63.432 62.100 -0.132 0.000 1.154 45 T CB -1.363 67.468 68.868 -0.062 0.000 0.862 45 T HN 0.259 nan 8.240 nan 0.000 0.441 46 F N 4.392 124.244 119.950 -0.164 0.000 2.043 46 F HA -0.136 4.370 4.527 -0.035 0.000 0.297 46 F C 1.349 177.075 175.800 -0.124 0.000 1.118 46 F CA 2.102 60.026 58.000 -0.125 0.000 1.202 46 F CB -0.572 38.385 39.000 -0.072 0.000 0.965 46 F HN 0.452 nan 8.300 nan 0.000 0.482 47 D N -1.105 119.273 120.400 -0.037 0.000 2.706 47 D HA 0.131 4.752 4.640 -0.031 0.000 0.236 47 D C 0.971 177.179 176.300 -0.153 0.000 1.231 47 D CA 0.170 54.101 54.000 -0.115 0.000 0.828 47 D CB -0.075 40.745 40.800 0.033 0.000 1.015 47 D HN 0.074 nan 8.370 nan 0.000 0.484 48 S N -0.873 114.677 115.700 -0.250 0.000 2.524 48 S HA 0.159 4.610 4.470 -0.031 0.000 0.216 48 S C 1.093 175.588 174.600 -0.175 0.000 0.987 48 S CA -0.411 57.642 58.200 -0.244 0.000 0.909 48 S CB -0.308 62.710 63.200 -0.304 0.000 0.781 48 S HN 0.372 nan 8.310 nan 0.000 0.521 49 F N 2.341 122.207 119.950 -0.140 0.000 2.293 49 F HA -0.101 4.412 4.527 -0.024 0.000 0.300 49 F C 2.591 178.334 175.800 -0.095 0.000 1.086 49 F CA 0.882 58.811 58.000 -0.118 0.000 1.375 49 F CB 0.339 39.252 39.000 -0.145 0.000 1.045 49 F HN 0.286 nan 8.300 nan 0.000 0.516 50 E N -1.694 118.558 120.200 0.086 0.000 2.571 50 E HA 0.097 4.428 4.350 -0.031 0.000 0.204 50 E C 0.513 177.099 176.600 -0.024 0.000 0.851 50 E CA 0.115 56.531 56.400 0.027 0.000 1.358 50 E CB -0.509 29.203 29.700 0.020 0.000 1.327 50 E HN -0.037 nan 8.360 nan 0.000 0.665 51 S N 1.507 117.180 115.700 -0.045 0.000 2.558 51 S HA 0.265 4.716 4.470 -0.031 0.000 0.293 51 S C 0.242 174.783 174.600 -0.100 0.000 1.292 51 S CA 0.495 58.650 58.200 -0.076 0.000 1.063 51 S CB 0.171 63.319 63.200 -0.086 0.000 0.831 51 S HN 0.232 nan 8.310 nan 0.000 0.499 52 M N 2.615 122.146 119.600 -0.115 0.000 2.484 52 M HA 0.358 4.819 4.480 -0.031 0.000 0.289 52 M C -0.775 175.464 176.300 -0.100 0.000 1.206 52 M CA -0.850 54.382 55.300 -0.114 0.000 0.892 52 M CB 1.882 34.404 32.600 -0.129 0.000 1.712 52 M HN 0.467 nan 8.290 nan 0.000 0.462 53 N N 0.548 119.218 118.700 -0.051 0.000 2.434 53 N HA 0.662 5.384 4.740 -0.031 0.000 0.266 53 N C -1.199 174.329 175.510 0.030 0.000 1.223 53 N CA -0.330 52.734 53.050 0.024 0.000 0.972 53 N CB 1.470 40.057 38.487 0.166 0.000 1.207 53 N HN 0.307 nan 8.380 nan 0.000 0.525 54 V N 0.394 120.358 119.914 0.083 0.000 2.680 54 V HA 0.485 4.587 4.120 -0.031 0.000 0.309 54 V C -0.297 175.905 176.094 0.180 0.000 1.052 54 V CA -0.917 61.433 62.300 0.082 0.000 0.908 54 V CB 1.915 33.749 31.823 0.018 0.000 1.001 54 V HN 0.464 nan 8.190 nan 0.000 0.431 55 V N 2.772 122.785 119.914 0.166 0.000 2.444 55 V HA 0.690 4.791 4.120 -0.031 0.000 0.294 55 V C -0.712 175.487 176.094 0.174 0.000 1.022 55 V CA -0.644 61.782 62.300 0.210 0.000 0.850 55 V CB 1.288 33.234 31.823 0.204 0.000 0.992 55 V HN 0.654 nan 8.190 nan 0.000 0.426 56 L N 6.443 127.763 121.223 0.162 0.000 2.317 56 L HA 0.868 5.189 4.340 -0.031 0.000 0.281 56 L C -0.007 176.928 176.870 0.109 0.000 1.024 56 L CA -0.500 54.405 54.840 0.108 0.000 0.810 56 L CB 1.738 43.836 42.059 0.066 0.000 1.240 56 L HN 0.908 nan 8.230 nan 0.000 0.427 57 M N 0.834 120.483 119.600 0.082 0.000 2.578 57 M HA 0.714 5.175 4.480 -0.031 0.000 0.276 57 M C -0.545 175.773 176.300 0.029 0.000 1.245 57 M CA -0.654 54.682 55.300 0.059 0.000 0.871 57 M CB 1.930 34.613 32.600 0.139 0.000 1.722 57 M HN 0.459 nan 8.290 nan 0.000 0.473 58 G N 0.782 109.574 108.800 -0.012 0.000 2.537 58 G HA2 0.366 4.307 3.960 -0.031 0.000 0.273 58 G HA3 0.366 4.307 3.960 -0.031 0.000 0.273 58 G C 0.229 175.158 174.900 0.048 0.000 1.189 58 G CA -0.577 44.517 45.100 -0.010 0.000 0.881 58 G HN 1.025 nan 8.290 nan 0.000 0.535 59 R N -0.014 120.509 120.500 0.038 0.000 2.094 59 R HA -0.122 4.200 4.340 -0.031 0.000 0.239 59 R C 2.425 178.803 176.300 0.130 0.000 1.137 59 R CA 1.691 57.839 56.100 0.080 0.000 0.943 59 R CB -0.170 30.151 30.300 0.035 0.000 0.850 59 R HN 0.429 nan 8.270 nan 0.000 0.433 60 K N -0.364 120.075 120.400 0.065 0.000 2.089 60 K HA -0.154 4.147 4.320 -0.031 0.000 0.210 60 K C 2.061 178.692 176.600 0.050 0.000 1.048 60 K CA 2.121 58.436 56.287 0.046 0.000 0.926 60 K CB -0.471 32.035 32.500 0.009 0.000 0.714 60 K HN 0.330 nan 8.250 nan 0.000 0.448 61 T N 0.658 115.244 114.554 0.053 0.000 2.708 61 T HA -0.164 4.167 4.350 -0.031 0.000 0.266 61 T C 1.297 176.054 174.700 0.095 0.000 1.037 61 T CA 1.051 63.176 62.100 0.043 0.000 1.146 61 T CB -0.281 68.604 68.868 0.028 0.000 0.865 61 T HN 0.461 nan 8.240 nan 0.000 0.435 62 W N 2.283 123.574 121.300 -0.014 0.000 2.350 62 W HA -0.151 4.490 4.660 -0.032 0.000 0.289 62 W C 1.574 178.092 176.519 -0.001 0.000 1.215 62 W CA 1.370 58.716 57.345 0.002 0.000 1.236 62 W CB -0.114 29.349 29.460 0.004 0.000 1.130 62 W HN 0.468 nan 8.180 nan 0.000 0.541 63 E N -0.323 119.921 120.200 0.074 0.000 2.112 63 E HA -0.167 4.165 4.350 -0.031 0.000 0.190 63 E C 2.219 178.766 176.600 -0.088 0.000 0.979 63 E CA 1.157 57.543 56.400 -0.022 0.000 0.814 63 E CB -0.570 29.164 29.700 0.057 0.000 0.762 63 E HN -0.020 nan 8.360 nan 0.000 0.460 64 S N 0.394 116.058 115.700 -0.061 0.000 2.465 64 S HA -0.074 4.377 4.470 -0.031 0.000 0.241 64 S C 0.801 175.341 174.600 -0.100 0.000 1.000 64 S CA 0.387 58.541 58.200 -0.076 0.000 0.964 64 S CB -0.202 62.959 63.200 -0.066 0.000 0.763 64 S HN 0.083 nan 8.310 nan 0.000 0.512 65 I N 2.389 122.869 120.570 -0.149 0.000 2.331 65 I HA 0.323 4.474 4.170 -0.031 0.000 0.292 65 I C -2.391 173.618 176.117 -0.181 0.000 0.998 65 I CA -2.728 58.486 61.300 -0.145 0.000 1.267 65 I CB 1.397 39.283 38.000 -0.190 0.000 1.386 65 I HN -0.004 nan 8.210 nan 0.000 0.476 66 P HA 0.051 nan 4.420 nan 0.000 0.267 66 P C 0.912 178.071 177.300 -0.236 0.000 1.200 66 P CA -0.110 62.896 63.100 -0.157 0.000 0.772 66 P CB 0.541 32.156 31.700 -0.142 0.000 0.855 67 L N 1.375 122.463 121.223 -0.224 0.000 2.197 67 L HA -0.302 4.019 4.340 -0.031 0.000 0.215 67 L C 2.239 178.954 176.870 -0.258 0.000 1.095 67 L CA 1.617 56.327 54.840 -0.217 0.000 0.764 67 L CB -0.987 40.981 42.059 -0.152 0.000 0.897 67 L HN 0.517 nan 8.230 nan 0.000 0.436 68 Q N 0.259 119.832 119.800 -0.378 0.000 1.998 68 Q HA -0.210 4.111 4.340 -0.031 0.000 0.209 68 Q C 1.502 177.175 176.000 -0.545 0.000 1.002 68 Q CA 1.884 57.332 55.803 -0.592 0.000 0.858 68 Q CB -0.295 27.797 28.738 -1.076 0.000 0.932 68 Q HN 0.469 nan 8.270 nan 0.000 0.416 69 F N 0.096 119.995 119.950 -0.086 0.000 2.663 69 F HA 0.252 4.764 4.527 -0.025 0.000 0.299 69 F C 0.436 176.168 175.800 -0.114 0.000 1.143 69 F CA 0.067 58.024 58.000 -0.072 0.000 1.387 69 F CB 0.140 39.111 39.000 -0.047 0.000 1.019 69 F HN -0.183 nan 8.300 nan 0.000 0.523 70 R N 2.179 122.623 120.500 -0.095 0.000 2.343 70 R HA 0.373 4.694 4.340 -0.031 0.000 0.320 70 R C -2.424 173.842 176.300 -0.056 0.000 0.956 70 R CA -1.607 54.367 56.100 -0.210 0.000 0.836 70 R CB 1.526 31.506 30.300 -0.534 0.000 1.151 70 R HN -0.018 nan 8.270 nan 0.000 0.450 71 P HA 0.191 nan 4.420 nan 0.000 0.281 71 P C -0.473 176.900 177.300 0.122 0.000 1.264 71 P CA -0.610 62.581 63.100 0.152 0.000 0.824 71 P CB 0.970 32.874 31.700 0.340 0.000 1.092 72 L N 1.157 122.470 121.223 0.150 0.000 2.638 72 L HA 0.066 4.388 4.340 -0.031 0.000 0.273 72 L C 1.127 178.051 176.870 0.090 0.000 1.147 72 L CA 0.169 55.084 54.840 0.124 0.000 0.941 72 L CB -0.737 41.404 42.059 0.136 0.000 1.251 72 L HN 0.280 nan 8.230 nan 0.000 0.479 73 K N 2.256 122.700 120.400 0.073 0.000 2.319 73 K HA 0.253 4.554 4.320 -0.031 0.000 0.265 73 K C 1.214 177.825 176.600 0.018 0.000 1.000 73 K CA 0.558 56.874 56.287 0.048 0.000 0.943 73 K CB 0.521 33.050 32.500 0.049 0.000 0.950 73 K HN 0.790 nan 8.250 nan 0.000 0.485 74 G N 1.598 110.403 108.800 0.009 0.000 2.184 74 G HA2 -0.319 3.622 3.960 -0.031 0.000 0.264 74 G HA3 -0.319 3.622 3.960 -0.031 0.000 0.264 74 G C -0.171 174.714 174.900 -0.025 0.000 0.975 74 G CA 0.269 45.360 45.100 -0.015 0.000 0.642 74 G HN 0.556 nan 8.290 nan 0.000 0.536 75 R N -0.812 119.685 120.500 -0.005 0.000 2.673 75 R HA 0.581 4.902 4.340 -0.031 0.000 0.281 75 R C 0.048 176.365 176.300 0.028 0.000 0.991 75 R CA -1.032 55.068 56.100 -0.001 0.000 0.896 75 R CB 1.524 31.823 30.300 -0.002 0.000 1.201 75 R HN 0.179 nan 8.270 nan 0.000 0.457 76 I N 2.568 123.145 120.570 0.012 0.000 2.505 76 I HA 0.017 4.168 4.170 -0.031 0.000 0.287 76 I C 0.066 176.247 176.117 0.107 0.000 1.104 76 I CA 0.427 61.756 61.300 0.047 0.000 1.387 76 I CB 0.136 38.132 38.000 -0.006 0.000 1.404 76 I HN 0.373 nan 8.210 nan 0.000 0.528 77 N N 6.134 124.904 118.700 0.116 0.000 2.438 77 N HA 0.485 5.207 4.740 -0.031 0.000 0.282 77 N C -1.119 174.449 175.510 0.096 0.000 1.037 77 N CA -0.478 52.658 53.050 0.143 0.000 0.942 77 N CB 2.542 41.165 38.487 0.227 0.000 1.136 77 N HN 0.218 nan 8.380 nan 0.000 0.481 78 V N 2.691 122.662 119.914 0.095 0.000 2.524 78 V HA 0.232 4.333 4.120 -0.031 0.000 0.297 78 V C -0.147 175.942 176.094 -0.008 0.000 1.035 78 V CA -0.787 61.548 62.300 0.058 0.000 0.867 78 V CB 1.987 33.873 31.823 0.105 0.000 1.004 78 V HN 0.316 nan 8.190 nan 0.000 0.426 79 V N 5.762 125.602 119.914 -0.123 0.000 2.439 79 V HA 0.479 4.580 4.120 -0.031 0.000 0.282 79 V C -0.041 176.000 176.094 -0.089 0.000 1.039 79 V CA -0.558 61.657 62.300 -0.141 0.000 0.913 79 V CB 1.780 33.381 31.823 -0.370 0.000 0.983 79 V HN 0.572 nan 8.190 nan 0.000 0.460 80 I N 4.090 124.633 120.570 -0.044 0.000 2.353 80 I HA 0.594 4.745 4.170 -0.031 0.000 0.293 80 I C 0.226 176.324 176.117 -0.033 0.000 0.992 80 I CA 0.353 61.638 61.300 -0.026 0.000 1.268 80 I CB 1.137 39.133 38.000 -0.006 0.000 1.387 80 I HN 0.791 nan 8.210 nan 0.000 0.478 81 T N 5.750 120.285 114.554 -0.032 0.000 3.128 81 T HA 0.369 4.700 4.350 -0.031 0.000 0.363 81 T C 0.475 175.157 174.700 -0.030 0.000 1.610 81 T CA -0.543 61.538 62.100 -0.031 0.000 1.126 81 T CB 1.197 70.035 68.868 -0.049 0.000 1.416 81 T HN 0.681 nan 8.240 nan 0.000 0.480 82 R N 1.973 122.461 120.500 -0.020 0.000 2.048 82 R HA 0.215 4.536 4.340 -0.031 0.000 0.221 82 R C 0.655 176.938 176.300 -0.028 0.000 1.174 82 R CA 0.443 56.529 56.100 -0.022 0.000 0.971 82 R CB -0.283 30.012 30.300 -0.009 0.000 0.863 82 R HN 0.544 nan 8.270 nan 0.000 0.439 83 N N 2.640 121.327 118.700 -0.020 0.000 2.498 83 N HA -0.049 4.672 4.740 -0.031 0.000 0.277 83 N C -1.497 173.998 175.510 -0.026 0.000 1.208 83 N CA -0.014 53.025 53.050 -0.020 0.000 1.029 83 N CB 0.198 38.678 38.487 -0.012 0.000 1.403 83 N HN 0.095 nan 8.380 nan 0.000 0.500 84 E N 0.697 120.877 120.200 -0.034 0.000 2.070 84 E HA 0.387 4.718 4.350 -0.031 0.000 0.261 84 E C -0.134 176.446 176.600 -0.034 0.000 0.926 84 E CA -0.754 55.622 56.400 -0.041 0.000 0.760 84 E CB 1.060 30.727 29.700 -0.055 0.000 1.133 84 E HN 0.196 nan 8.360 nan 0.000 0.420 85 S N 1.713 117.397 115.700 -0.026 0.000 2.970 85 S HA 0.130 4.581 4.470 -0.031 0.000 0.165 85 S C 0.596 175.184 174.600 -0.019 0.000 0.813 85 S CA -0.237 57.951 58.200 -0.019 0.000 1.195 85 S CB -0.254 62.939 63.200 -0.012 0.000 0.633 85 S HN 0.571 nan 8.310 nan 0.000 0.543 86 L N 2.336 123.553 121.223 -0.012 0.000 2.803 86 L HA 0.413 4.735 4.340 -0.031 0.000 0.241 86 L C -1.213 175.652 176.870 -0.008 0.000 1.404 86 L CA -0.380 54.456 54.840 -0.008 0.000 1.211 86 L CB -2.077 39.983 42.059 0.001 0.000 1.585 86 L HN -0.032 nan 8.230 nan 0.000 0.430 87 D N 0.838 121.222 120.400 -0.026 0.000 2.401 87 D HA 0.280 4.902 4.640 -0.031 0.000 0.254 87 D C 0.814 177.094 176.300 -0.033 0.000 1.192 87 D CA 0.147 54.121 54.000 -0.045 0.000 0.885 87 D CB 1.042 41.794 40.800 -0.081 0.000 1.147 87 D HN 0.283 nan 8.370 nan 0.000 0.478 88 L N 2.104 123.322 121.223 -0.007 0.000 2.589 88 L HA 0.466 4.787 4.340 -0.031 0.000 0.146 88 L C 1.448 178.316 176.870 -0.003 0.000 1.557 88 L CA 0.132 54.983 54.840 0.018 0.000 3.084 88 L CB -0.665 41.438 42.059 0.073 0.000 3.028 88 L HN 0.668 nan 8.230 nan 0.000 0.925 89 G N -0.517 108.315 108.800 0.053 0.000 2.685 89 G HA2 -0.231 3.710 3.960 -0.031 0.000 0.387 89 G HA3 -0.231 3.710 3.960 -0.031 0.000 0.387 89 G C -0.212 174.702 174.900 0.023 0.000 1.324 89 G CA 0.080 45.202 45.100 0.038 0.000 0.878 89 G HN 0.645 nan 8.290 nan 0.000 0.527 90 N N -1.825 116.879 118.700 0.007 0.000 2.003 90 N HA 0.065 4.786 4.740 -0.031 0.000 0.271 90 N C 1.461 176.953 175.510 -0.029 0.000 1.166 90 N CA 1.353 54.403 53.050 -0.001 0.000 0.760 90 N CB 0.151 38.652 38.487 0.023 0.000 1.607 90 N HN 1.434 nan 8.380 nan 0.000 0.588 91 G N 0.614 109.387 108.800 -0.046 0.000 3.815 91 G HA2 0.312 4.253 3.960 -0.031 0.000 0.265 91 G HA3 0.312 4.253 3.960 -0.031 0.000 0.265 91 G C -0.186 174.578 174.900 -0.226 0.000 1.026 91 G CA -0.045 44.998 45.100 -0.096 0.000 0.868 91 G HN 0.018 nan 8.290 nan 0.000 0.476 92 I N 1.515 121.962 120.570 -0.206 0.000 2.577 92 I HA 0.446 4.597 4.170 -0.031 0.000 0.300 92 I C 0.227 176.123 176.117 -0.369 0.000 0.990 92 I CA -0.941 60.194 61.300 -0.275 0.000 1.283 92 I CB 0.943 38.785 38.000 -0.264 0.000 1.411 92 I HN 0.013 nan 8.210 nan 0.000 0.515 93 H N 1.771 120.793 119.070 -0.081 0.000 2.615 93 H HA 0.586 5.123 4.556 -0.032 0.000 0.346 93 H C -0.757 174.491 175.328 -0.134 0.000 1.200 93 H CA -0.736 55.262 56.048 -0.082 0.000 1.264 93 H CB 1.996 31.738 29.762 -0.034 0.000 1.699 93 H HN 0.438 nan 8.280 nan 0.000 0.567 94 S N -0.202 115.517 115.700 0.032 0.000 2.557 94 S HA 0.690 5.142 4.470 -0.031 0.000 0.291 94 S C -1.222 173.357 174.600 -0.035 0.000 1.116 94 S CA -0.485 57.684 58.200 -0.051 0.000 0.992 94 S CB 0.750 63.899 63.200 -0.085 0.000 1.028 94 S HN 0.845 nan 8.310 nan 0.000 0.484 95 A N 3.408 126.206 122.820 -0.035 0.000 2.475 95 A HA 0.637 4.939 4.320 -0.031 0.000 0.301 95 A C 0.329 177.907 177.584 -0.010 0.000 1.059 95 A CA -0.831 51.197 52.037 -0.015 0.000 0.710 95 A CB 1.208 20.220 19.000 0.020 0.000 1.288 95 A HN 0.879 nan 8.150 nan 0.000 0.408 96 K N 0.165 120.558 120.400 -0.012 0.000 2.426 96 K HA 0.231 4.532 4.320 -0.031 0.000 0.193 96 K C 0.487 177.145 176.600 0.097 0.000 1.028 96 K CA 0.984 57.272 56.287 0.002 0.000 1.047 96 K CB 0.015 32.469 32.500 -0.076 0.000 0.821 96 K HN 0.861 nan 8.250 nan 0.000 0.513 97 S N -0.732 115.068 115.700 0.167 0.000 2.611 97 S HA 0.171 4.622 4.470 -0.031 0.000 0.268 97 S C 0.242 174.894 174.600 0.087 0.000 1.156 97 S CA -0.983 57.303 58.200 0.144 0.000 0.817 97 S CB 1.007 64.329 63.200 0.204 0.000 1.122 97 S HN 0.026 nan 8.310 nan 0.000 0.466 98 L N 1.330 122.579 121.223 0.043 0.000 2.046 98 L HA 0.064 4.385 4.340 -0.031 0.000 0.208 98 L C 1.899 178.762 176.870 -0.010 0.000 1.077 98 L CA 2.237 57.081 54.840 0.007 0.000 0.747 98 L CB -0.796 41.267 42.059 0.006 0.000 0.896 98 L HN 0.849 nan 8.230 nan 0.000 0.432 99 D N -1.841 118.555 120.400 -0.008 0.000 2.183 99 D HA -0.155 4.466 4.640 -0.031 0.000 0.203 99 D C 2.005 178.264 176.300 -0.069 0.000 0.969 99 D CA 0.886 54.871 54.000 -0.024 0.000 0.842 99 D CB -0.061 40.712 40.800 -0.045 0.000 0.957 99 D HN 0.477 nan 8.370 nan 0.000 0.484 100 H N 0.658 119.744 119.070 0.027 0.000 2.387 100 H HA 0.004 4.541 4.556 -0.032 0.000 0.299 100 H C 2.055 177.368 175.328 -0.025 0.000 1.090 100 H CA 1.194 57.245 56.048 0.005 0.000 1.332 100 H CB -0.070 29.690 29.762 -0.003 0.000 1.386 100 H HN 0.090 nan 8.280 nan 0.000 0.516 101 A N 0.992 123.857 122.820 0.074 0.000 1.898 101 A HA -0.086 4.215 4.320 -0.031 0.000 0.216 101 A C 2.730 180.260 177.584 -0.090 0.000 1.181 101 A CA 0.864 52.894 52.037 -0.011 0.000 0.620 101 A CB -0.815 18.177 19.000 -0.014 0.000 0.819 101 A HN 0.257 nan 8.150 nan 0.000 0.442 102 L N 0.049 121.220 121.223 -0.087 0.000 1.989 102 L HA -0.273 4.049 4.340 -0.031 0.000 0.211 102 L C 2.810 179.558 176.870 -0.204 0.000 1.071 102 L CA 2.060 56.781 54.840 -0.198 0.000 0.749 102 L CB -0.763 41.314 42.059 0.030 0.000 0.890 102 L HN 0.727 nan 8.230 nan 0.000 0.431 103 E N 0.304 120.540 120.200 0.060 0.000 2.118 103 E HA -0.290 4.041 4.350 -0.031 0.000 0.195 103 E C 2.216 178.838 176.600 0.037 0.000 0.992 103 E CA 1.436 57.927 56.400 0.152 0.000 0.804 103 E CB -0.518 29.258 29.700 0.126 0.000 0.741 103 E HN 0.350 nan 8.360 nan 0.000 0.458 104 L N 1.102 122.296 121.223 -0.049 0.000 2.093 104 L HA -0.060 4.261 4.340 -0.031 0.000 0.208 104 L C 2.247 178.989 176.870 -0.214 0.000 1.085 104 L CA 1.458 56.223 54.840 -0.124 0.000 0.755 104 L CB -0.298 41.673 42.059 -0.146 0.000 0.904 104 L HN 0.188 nan 8.230 nan 0.000 0.435 105 L N -1.723 119.343 121.223 -0.262 0.000 2.141 105 L HA -0.214 4.107 4.340 -0.031 0.000 0.209 105 L C 2.218 179.000 176.870 -0.148 0.000 1.094 105 L CA 1.021 55.725 54.840 -0.227 0.000 0.763 105 L CB -0.628 41.228 42.059 -0.339 0.000 0.908 105 L HN 0.275 nan 8.230 nan 0.000 0.437 106 Y N -1.008 119.310 120.300 0.029 0.000 2.457 106 Y HA -0.056 4.475 4.550 -0.032 0.000 0.292 106 Y C 2.661 178.562 175.900 0.001 0.000 1.125 106 Y CA 0.551 58.671 58.100 0.032 0.000 1.254 106 Y CB -0.358 38.115 38.460 0.021 0.000 1.012 106 Y HN 0.061 nan 8.280 nan 0.000 0.555 107 R N -0.744 119.798 120.500 0.071 0.000 2.128 107 R HA -0.016 4.305 4.340 -0.031 0.000 0.211 107 R C 1.527 177.776 176.300 -0.085 0.000 1.067 107 R CA 1.269 57.373 56.100 0.005 0.000 1.010 107 R CB 0.033 30.325 30.300 -0.013 0.000 0.922 107 R HN 0.134 nan 8.270 nan 0.000 0.457 108 T N -0.367 114.054 114.554 -0.221 0.000 3.014 108 T HA -0.020 4.311 4.350 -0.031 0.000 0.263 108 T C -0.124 174.274 174.700 -0.503 0.000 1.078 108 T CA 0.901 62.739 62.100 -0.437 0.000 1.135 108 T CB 0.025 68.444 68.868 -0.749 0.000 0.895 108 T HN 0.182 nan 8.240 nan 0.000 0.480 109 Y N 1.341 121.629 120.300 -0.020 0.000 2.557 109 Y HA 0.572 5.105 4.550 -0.028 0.000 0.352 109 Y C 1.123 177.047 175.900 0.041 0.000 0.918 109 Y CA -1.594 56.511 58.100 0.008 0.000 1.232 109 Y CB -0.094 38.363 38.460 -0.004 0.000 1.235 109 Y HN 0.103 nan 8.280 nan 0.000 0.596 110 G N 0.188 109.069 108.800 0.136 0.000 2.504 110 G HA2 0.154 4.095 3.960 -0.031 0.000 0.257 110 G HA3 0.154 4.095 3.960 -0.031 0.000 0.257 110 G C 1.132 176.089 174.900 0.094 0.000 1.451 110 G CA 0.125 45.294 45.100 0.114 0.000 1.059 110 G HN 0.326 nan 8.290 nan 0.000 0.550 111 S N -1.096 114.642 115.700 0.065 0.000 2.515 111 S HA 0.009 4.460 4.470 -0.031 0.000 0.231 111 S C 1.308 175.933 174.600 0.043 0.000 0.987 111 S CA 1.076 59.306 58.200 0.050 0.000 0.936 111 S CB 0.077 63.298 63.200 0.036 0.000 0.766 111 S HN 0.448 nan 8.310 nan 0.000 0.528 112 E N 2.052 122.276 120.200 0.041 0.000 2.489 112 E HA 0.136 4.468 4.350 -0.031 0.000 0.193 112 E C 0.400 177.023 176.600 0.039 0.000 1.057 112 E CA 0.139 56.557 56.400 0.030 0.000 0.866 112 E CB 0.415 30.126 29.700 0.018 0.000 0.916 112 E HN 0.755 nan 8.360 nan 0.000 0.500 113 S N -0.886 114.853 115.700 0.066 0.000 2.593 113 S HA 0.319 4.770 4.470 -0.031 0.000 0.297 113 S C 0.723 175.375 174.600 0.086 0.000 1.112 113 S CA -0.662 57.595 58.200 0.094 0.000 1.043 113 S CB 2.134 65.441 63.200 0.178 0.000 1.054 113 S HN -0.110 nan 8.310 nan 0.000 0.516 114 S N 1.058 116.806 115.700 0.080 0.000 2.593 114 S HA 0.228 4.679 4.470 -0.031 0.000 0.217 114 S C -0.083 174.550 174.600 0.054 0.000 0.966 114 S CA -0.257 57.974 58.200 0.051 0.000 0.914 114 S CB -0.477 62.743 63.200 0.034 0.000 0.776 114 S HN 0.604 nan 8.310 nan 0.000 0.523 115 V N 3.361 123.328 119.914 0.089 0.000 2.376 115 V HA 0.481 4.582 4.120 -0.031 0.000 0.287 115 V C -0.876 175.222 176.094 0.007 0.000 1.015 115 V CA -0.841 61.477 62.300 0.030 0.000 0.834 115 V CB 1.642 33.470 31.823 0.008 0.000 1.001 115 V HN 0.243 nan 8.190 nan 0.000 0.428 116 Q N 3.947 123.732 119.800 -0.024 0.000 2.256 116 Q HA 0.588 4.909 4.340 -0.031 0.000 0.257 116 Q C -0.337 175.617 176.000 -0.077 0.000 0.936 116 Q CA -0.584 55.211 55.803 -0.013 0.000 0.903 116 Q CB 2.857 31.603 28.738 0.014 0.000 1.263 116 Q HN 0.640 nan 8.270 nan 0.000 0.440 117 I N 1.861 122.395 120.570 -0.061 0.000 2.634 117 I HA -0.010 4.141 4.170 -0.031 0.000 0.284 117 I C 1.637 177.729 176.117 -0.042 0.000 1.124 117 I CA 0.205 61.456 61.300 -0.080 0.000 1.417 117 I CB 0.427 38.403 38.000 -0.040 0.000 1.396 117 I HN 0.691 nan 8.210 nan 0.000 0.571 118 N N 5.156 123.817 118.700 -0.066 0.000 2.622 118 N HA 0.200 4.921 4.740 -0.031 0.000 0.213 118 N C 0.192 175.658 175.510 -0.073 0.000 1.037 118 N CA -0.003 53.004 53.050 -0.072 0.000 0.999 118 N CB 0.755 39.174 38.487 -0.113 0.000 1.342 118 N HN 0.518 nan 8.380 nan 0.000 0.465 119 R N 0.674 121.119 120.500 -0.092 0.000 2.673 119 R HA 0.467 4.789 4.340 -0.031 0.000 0.281 119 R C -1.124 175.040 176.300 -0.227 0.000 0.991 119 R CA -0.708 55.283 56.100 -0.181 0.000 0.896 119 R CB 2.352 32.480 30.300 -0.287 0.000 1.201 119 R HN 0.174 nan 8.270 nan 0.000 0.457 120 I N 3.158 123.566 120.570 -0.271 0.000 2.336 120 I HA 0.367 4.518 4.170 -0.031 0.000 0.292 120 I C -0.533 175.391 176.117 -0.322 0.000 0.991 120 I CA -0.455 60.739 61.300 -0.177 0.000 1.227 120 I CB 0.731 38.680 38.000 -0.084 0.000 1.366 120 I HN 0.450 nan 8.210 nan 0.000 0.466 121 F N 4.753 124.759 119.950 0.094 0.000 2.495 121 F HA 0.456 4.965 4.527 -0.030 0.000 0.327 121 F C 0.196 176.076 175.800 0.132 0.000 1.103 121 F CA -0.894 57.183 58.000 0.127 0.000 0.949 121 F CB 2.005 41.073 39.000 0.113 0.000 1.142 121 F HN 0.013 nan 8.300 nan 0.000 0.457 122 V N 5.475 125.592 119.914 0.338 0.000 2.333 122 V HA 0.220 4.321 4.120 -0.031 0.000 0.274 122 V C 0.747 177.085 176.094 0.407 0.000 1.028 122 V CA -0.272 62.200 62.300 0.287 0.000 0.851 122 V CB 0.891 32.874 31.823 0.267 0.000 1.000 122 V HN 0.803 nan 8.190 nan 0.000 0.456 123 I N 1.912 122.682 120.570 0.333 0.000 3.939 123 I HA 0.703 4.854 4.170 -0.031 0.000 0.313 123 I C 0.813 177.063 176.117 0.221 0.000 1.274 123 I CA 0.264 61.794 61.300 0.385 0.000 1.301 123 I CB 0.767 39.035 38.000 0.448 0.000 1.105 123 I HN 0.586 nan 8.210 nan 0.000 0.427 124 G N 0.121 108.885 108.800 -0.061 0.000 2.742 124 G HA2 0.551 4.492 3.960 -0.031 0.000 0.296 124 G HA3 0.551 4.492 3.960 -0.031 0.000 0.296 124 G C -0.610 173.997 174.900 -0.489 0.000 1.436 124 G CA -0.445 44.482 45.100 -0.288 0.000 0.928 124 G HN 0.665 nan 8.290 nan 0.000 0.520 125 G N -0.897 107.572 108.800 -0.552 0.000 3.438 125 G HA2 0.427 4.368 3.960 -0.031 0.000 0.684 125 G HA3 0.427 4.368 3.960 -0.031 0.000 0.684 125 G C 0.788 175.414 174.900 -0.457 0.000 1.192 125 G CA 0.540 45.411 45.100 -0.383 0.000 1.013 125 G HN 1.967 nan 8.290 nan 0.000 0.530 126 A N 1.808 124.552 122.820 -0.125 0.000 1.908 126 A HA -0.101 4.200 4.320 -0.031 0.000 0.218 126 A C 2.254 179.818 177.584 -0.034 0.000 1.181 126 A CA 2.477 54.538 52.037 0.039 0.000 0.627 126 A CB -0.355 18.682 19.000 0.061 0.000 0.818 126 A HN 0.831 nan 8.150 nan 0.000 0.445 127 Q N -0.938 118.825 119.800 -0.062 0.000 2.050 127 Q HA -0.063 4.258 4.340 -0.031 0.000 0.202 127 Q C 2.164 178.126 176.000 -0.063 0.000 0.980 127 Q CA 1.252 57.026 55.803 -0.049 0.000 0.840 127 Q CB -0.239 28.478 28.738 -0.035 0.000 0.898 127 Q HN 0.679 nan 8.270 nan 0.000 0.424 128 L N -0.262 120.887 121.223 -0.123 0.000 2.131 128 L HA -0.216 4.106 4.340 -0.031 0.000 0.210 128 L C 1.992 178.835 176.870 -0.045 0.000 1.092 128 L CA 1.186 55.962 54.840 -0.107 0.000 0.759 128 L CB -0.194 41.762 42.059 -0.172 0.000 0.903 128 L HN 0.334 nan 8.230 nan 0.000 0.435 129 Y N 0.533 120.785 120.300 -0.079 0.000 2.224 129 Y HA -0.242 4.289 4.550 -0.032 0.000 0.289 129 Y C 2.571 178.336 175.900 -0.226 0.000 1.146 129 Y CA 0.937 58.935 58.100 -0.169 0.000 1.182 129 Y CB -0.583 37.671 38.460 -0.342 0.000 0.983 129 Y HN 0.140 nan 8.280 nan 0.000 0.524 130 K N -0.218 120.157 120.400 -0.042 0.000 2.032 130 K HA -0.192 4.109 4.320 -0.031 0.000 0.209 130 K C 2.389 178.981 176.600 -0.014 0.000 1.048 130 K CA 1.450 57.694 56.287 -0.072 0.000 0.927 130 K CB -0.503 31.968 32.500 -0.049 0.000 0.712 130 K HN 0.251 nan 8.250 nan 0.000 0.441 131 A N 1.561 124.390 122.820 0.015 0.000 1.933 131 A HA -0.108 4.194 4.320 -0.031 0.000 0.218 131 A C 2.389 180.028 177.584 0.091 0.000 1.175 131 A CA 1.837 53.904 52.037 0.049 0.000 0.628 131 A CB -0.636 18.390 19.000 0.044 0.000 0.814 131 A HN 0.357 nan 8.150 nan 0.000 0.444 132 A N -0.802 122.070 122.820 0.088 0.000 1.855 132 A HA -0.087 4.215 4.320 -0.031 0.000 0.215 132 A C 2.126 179.791 177.584 0.136 0.000 1.191 132 A CA 1.908 54.019 52.037 0.124 0.000 0.613 132 A CB -0.514 18.574 19.000 0.146 0.000 0.829 132 A HN 0.388 nan 8.150 nan 0.000 0.442 133 M N 0.325 119.964 119.600 0.065 0.000 2.144 133 M HA -0.157 4.304 4.480 -0.031 0.000 0.260 133 M C 0.911 177.265 176.300 0.091 0.000 1.067 133 M CA 1.390 56.721 55.300 0.051 0.000 1.095 133 M CB -1.420 31.128 32.600 -0.087 0.000 1.365 133 M HN 0.338 nan 8.290 nan 0.000 0.406 134 D N -1.522 118.926 120.400 0.079 0.000 2.355 134 D HA -0.020 4.601 4.640 -0.031 0.000 0.218 134 D C 0.467 176.812 176.300 0.075 0.000 1.004 134 D CA 0.319 54.362 54.000 0.073 0.000 0.880 134 D CB -0.362 40.468 40.800 0.050 0.000 0.911 134 D HN 0.396 nan 8.370 nan 0.000 0.528 135 H N 1.248 120.346 119.070 0.048 0.000 2.764 135 H HA 0.072 4.610 4.556 -0.031 0.000 0.341 135 H C -1.294 174.061 175.328 0.044 0.000 1.072 135 H CA -1.087 54.987 56.048 0.044 0.000 1.444 135 H CB 1.407 31.198 29.762 0.049 0.000 1.458 135 H HN -0.151 nan 8.280 nan 0.000 0.572 136 P HA -0.071 nan 4.420 nan 0.000 0.237 136 P C 0.325 177.673 177.300 0.081 0.000 1.178 136 P CA 0.861 63.911 63.100 -0.084 0.000 0.766 136 P CB 0.488 32.087 31.700 -0.168 0.000 0.876 137 K N -0.729 119.885 120.400 0.356 0.000 2.348 137 K HA 0.141 4.442 4.320 -0.031 0.000 0.194 137 K C 0.996 177.699 176.600 0.173 0.000 1.052 137 K CA -0.269 56.175 56.287 0.263 0.000 1.004 137 K CB -0.051 32.626 32.500 0.295 0.000 0.873 137 K HN 0.176 nan 8.250 nan 0.000 0.523 138 L N 4.443 125.790 121.223 0.207 0.000 2.565 138 L HA -0.023 4.298 4.340 -0.031 0.000 0.275 138 L C -0.222 176.738 176.870 0.151 0.000 1.137 138 L CA 1.257 56.197 54.840 0.168 0.000 0.915 138 L CB -0.011 42.173 42.059 0.209 0.000 1.232 138 L HN 0.208 nan 8.230 nan 0.000 0.473 139 D N 4.211 124.674 120.400 0.104 0.000 2.540 139 D HA 0.133 4.754 4.640 -0.031 0.000 0.229 139 D C 0.374 176.739 176.300 0.109 0.000 1.250 139 D CA -0.232 53.780 54.000 0.020 0.000 0.817 139 D CB 0.458 41.237 40.800 -0.036 0.000 1.060 139 D HN 0.473 nan 8.370 nan 0.000 0.508 140 R N 0.141 120.762 120.500 0.202 0.000 2.626 140 R HA 0.648 4.969 4.340 -0.031 0.000 0.274 140 R C -1.748 174.605 176.300 0.089 0.000 1.031 140 R CA -0.656 55.522 56.100 0.129 0.000 0.898 140 R CB 1.607 31.792 30.300 -0.192 0.000 1.222 140 R HN -0.031 nan 8.270 nan 0.000 0.455 141 I N 4.451 125.042 120.570 0.035 0.000 2.499 141 I HA 0.344 4.495 4.170 -0.031 0.000 0.288 141 I C -0.663 175.455 176.117 0.002 0.000 1.048 141 I CA -0.936 60.272 61.300 -0.154 0.000 1.062 141 I CB 2.128 39.717 38.000 -0.685 0.000 1.238 141 I HN 0.403 nan 8.210 nan 0.000 0.426 142 M N 5.715 125.346 119.600 0.051 0.000 2.055 142 M HA 0.547 5.009 4.480 -0.031 0.000 0.347 142 M C -0.178 176.219 176.300 0.162 0.000 1.123 142 M CA -0.433 54.973 55.300 0.177 0.000 1.035 142 M CB 0.837 33.582 32.600 0.241 0.000 1.484 142 M HN 0.597 nan 8.290 nan 0.000 0.428 143 A N 2.831 125.780 122.820 0.215 0.000 2.350 143 A HA 0.852 5.153 4.320 -0.031 0.000 0.324 143 A C -0.244 177.459 177.584 0.200 0.000 1.118 143 A CA -0.506 51.619 52.037 0.147 0.000 0.783 143 A CB 0.985 20.076 19.000 0.151 0.000 1.236 143 A HN 0.643 nan 8.150 nan 0.000 0.457 144 T N 3.436 118.051 114.554 0.101 0.000 2.791 144 T HA 0.416 4.747 4.350 -0.031 0.000 0.288 144 T C -0.321 174.308 174.700 -0.118 0.000 0.999 144 T CA -0.191 61.958 62.100 0.081 0.000 0.952 144 T CB 0.210 69.126 68.868 0.080 0.000 0.938 144 T HN 0.403 nan 8.240 nan 0.000 0.444 145 I N 4.808 125.288 120.570 -0.150 0.000 2.301 145 I HA 0.322 4.473 4.170 -0.031 0.000 0.292 145 I C 0.328 176.201 176.117 -0.408 0.000 1.046 145 I CA -0.912 60.173 61.300 -0.358 0.000 1.282 145 I CB 0.217 37.938 38.000 -0.464 0.000 1.409 145 I HN 0.603 nan 8.210 nan 0.000 0.484 146 I N 7.175 127.476 120.570 -0.448 0.000 2.291 146 I HA 0.096 4.247 4.170 -0.031 0.000 0.292 146 I C -0.250 175.703 176.117 -0.275 0.000 1.064 146 I CA -0.594 60.514 61.300 -0.321 0.000 1.269 146 I CB 0.156 37.837 38.000 -0.532 0.000 1.418 146 I HN 0.370 nan 8.210 nan 0.000 0.485 147 Y N 6.180 126.446 120.300 -0.057 0.000 2.889 147 Y HA 0.163 4.691 4.550 -0.035 0.000 0.367 147 Y C 0.612 176.495 175.900 -0.028 0.000 1.197 147 Y CA -0.048 58.020 58.100 -0.054 0.000 1.993 147 Y CB -0.294 38.127 38.460 -0.065 0.000 2.112 147 Y HN 0.436 nan 8.280 nan 0.000 0.413 148 K N 1.126 121.571 120.400 0.074 0.000 2.656 148 K HA 0.141 4.442 4.320 -0.031 0.000 0.253 148 K C -1.441 175.217 176.600 0.097 0.000 1.002 148 K CA -0.577 55.756 56.287 0.076 0.000 0.880 148 K CB 0.768 33.317 32.500 0.081 0.000 1.232 148 K HN 0.124 nan 8.250 nan 0.000 0.456 149 D N 5.080 125.528 120.400 0.081 0.000 2.662 149 D HA 0.084 4.705 4.640 -0.031 0.000 0.228 149 D C 0.504 176.890 176.300 0.143 0.000 1.093 149 D CA -0.282 53.780 54.000 0.103 0.000 1.075 149 D CB -0.227 40.624 40.800 0.086 0.000 1.122 149 D HN 0.429 nan 8.370 nan 0.000 0.475 150 I N -1.400 119.288 120.570 0.196 0.000 3.337 150 I HA 0.257 4.408 4.170 -0.031 0.000 0.246 150 I C 0.603 176.859 176.117 0.231 0.000 1.235 150 I CA -0.385 61.056 61.300 0.233 0.000 0.805 150 I CB 0.041 38.248 38.000 0.345 0.000 1.684 150 I HN 0.126 nan 8.210 nan 0.000 0.868 151 H N 0.400 119.539 119.070 0.114 0.000 2.467 151 H HA 0.597 5.134 4.556 -0.031 0.000 0.326 151 H C -1.579 173.762 175.328 0.022 0.000 1.094 151 H CA -0.574 55.524 56.048 0.082 0.000 1.253 151 H CB 1.401 31.202 29.762 0.065 0.000 1.439 151 H HN 0.711 nan 8.280 nan 0.000 0.479 152 C N 3.443 122.397 119.300 -0.575 0.000 2.994 152 C HA 0.135 4.577 4.460 -0.031 0.000 0.304 152 C C 0.613 175.234 174.990 -0.615 0.000 1.273 152 C CA -0.658 58.025 59.018 -0.559 0.000 1.537 152 C CB 1.960 29.357 27.740 -0.570 0.000 2.001 152 C HN 0.960 nan 8.230 nan 0.000 0.471 153 D N -0.320 119.839 120.400 -0.403 0.000 2.500 153 D HA 0.177 4.799 4.640 -0.031 0.000 0.217 153 D C -0.347 175.936 176.300 -0.029 0.000 1.159 153 D CA 0.258 54.199 54.000 -0.100 0.000 0.828 153 D CB 0.220 41.002 40.800 -0.029 0.000 1.039 153 D HN 0.245 nan 8.370 nan 0.000 0.512 154 V N 1.117 120.850 119.914 -0.301 0.000 2.577 154 V HA 0.512 4.614 4.120 -0.031 0.000 0.303 154 V C -1.087 174.804 176.094 -0.337 0.000 1.042 154 V CA -0.760 61.469 62.300 -0.119 0.000 0.872 154 V CB 1.413 33.195 31.823 -0.069 0.000 0.998 154 V HN -0.093 nan 8.190 nan 0.000 0.423 155 F N 2.667 122.672 119.950 0.093 0.000 2.598 155 F HA 0.611 5.120 4.527 -0.031 0.000 0.327 155 F C -0.214 175.699 175.800 0.187 0.000 1.057 155 F CA -1.172 56.921 58.000 0.155 0.000 0.957 155 F CB 1.437 40.513 39.000 0.126 0.000 1.278 155 F HN 0.408 nan 8.300 nan 0.000 0.484 156 F N 4.869 124.983 119.950 0.273 0.000 2.495 156 F HA 0.264 4.774 4.527 -0.029 0.000 0.365 156 F C -1.080 174.760 175.800 0.067 0.000 1.090 156 F CA -1.938 56.152 58.000 0.150 0.000 1.235 156 F CB 0.847 39.933 39.000 0.144 0.000 1.119 156 F HN 0.255 nan 8.300 nan 0.000 0.562 157 P HA -0.103 nan 4.420 nan 0.000 0.225 157 P C -0.263 176.927 177.300 -0.184 0.000 1.148 157 P CA 1.166 64.129 63.100 -0.228 0.000 0.779 157 P CB 0.592 32.123 31.700 -0.281 0.000 0.780 158 L N -0.364 120.763 121.223 -0.160 0.000 2.438 158 L HA 0.359 4.680 4.340 -0.031 0.000 0.270 158 L C -0.304 176.440 176.870 -0.210 0.000 0.972 158 L CA -0.810 53.922 54.840 -0.180 0.000 0.831 158 L CB 2.193 44.056 42.059 -0.328 0.000 1.273 158 L HN -0.379 nan 8.230 nan 0.000 0.405 159 K N 5.574 125.717 120.400 -0.428 0.000 2.243 159 K HA 0.064 4.365 4.320 -0.031 0.000 0.232 159 K C 0.638 177.063 176.600 -0.292 0.000 1.237 159 K CA -0.003 55.858 56.287 -0.709 0.000 1.161 159 K CB -0.285 31.940 32.500 -0.459 0.000 1.505 159 K HN 0.543 nan 8.250 nan 0.000 0.271 160 F N -0.542 119.100 119.950 -0.513 0.000 2.641 160 F HA -0.005 4.502 4.527 -0.034 0.000 0.298 160 F C 1.057 176.575 175.800 -0.470 0.000 1.146 160 F CA 0.281 57.921 58.000 -0.600 0.000 1.464 160 F CB -0.162 38.124 39.000 -1.190 0.000 1.101 160 F HN 0.071 nan 8.300 nan 0.000 0.585 161 R N 0.070 120.047 120.500 -0.872 0.000 2.334 161 R HA 0.118 4.439 4.340 -0.031 0.000 0.216 161 R C -0.459 175.796 176.300 -0.076 0.000 0.905 161 R CA -0.121 55.553 56.100 -0.709 0.000 1.064 161 R CB -0.192 29.584 30.300 -0.873 0.000 1.046 161 R HN 0.223 nan 8.270 nan 0.000 0.508 162 D N 0.771 121.213 120.400 0.070 0.000 2.312 162 D HA 0.040 4.662 4.640 -0.031 0.000 0.248 162 D C 0.784 177.207 176.300 0.206 0.000 1.086 162 D CA -0.237 53.859 54.000 0.161 0.000 0.948 162 D CB 1.152 42.063 40.800 0.186 0.000 1.162 162 D HN -0.209 nan 8.370 nan 0.000 0.446 163 K N 1.133 121.625 120.400 0.153 0.000 2.074 163 K HA -0.237 4.064 4.320 -0.031 0.000 0.209 163 K C 1.490 178.156 176.600 0.110 0.000 1.048 163 K CA 1.638 58.004 56.287 0.132 0.000 0.926 163 K CB 0.060 32.612 32.500 0.086 0.000 0.713 163 K HN 0.567 nan 8.250 nan 0.000 0.444 164 E N -1.117 119.119 120.200 0.060 0.000 2.219 164 E HA -0.219 4.112 4.350 -0.031 0.000 0.198 164 E C 1.054 177.535 176.600 -0.198 0.000 0.998 164 E CA 1.390 57.730 56.400 -0.100 0.000 0.818 164 E CB -0.359 29.231 29.700 -0.184 0.000 0.741 164 E HN 0.536 nan 8.360 nan 0.000 0.477 165 W N 1.343 122.726 121.300 0.137 0.000 3.132 165 W HA 0.190 4.832 4.660 -0.030 0.000 0.364 165 W C 2.035 178.715 176.519 0.269 0.000 1.129 165 W CA 0.236 57.713 57.345 0.219 0.000 1.815 165 W CB 0.627 30.258 29.460 0.286 0.000 1.099 165 W HN 0.108 nan 8.180 nan 0.000 0.605 166 S N -0.514 115.410 115.700 0.373 0.000 2.469 166 S HA -0.200 4.251 4.470 -0.031 0.000 0.238 166 S C 1.836 176.595 174.600 0.265 0.000 0.998 166 S CA 1.499 59.901 58.200 0.337 0.000 0.957 166 S CB -0.694 62.650 63.200 0.240 0.000 0.764 166 S HN 0.196 nan 8.310 nan 0.000 0.514 167 S N 0.383 116.205 115.700 0.204 0.000 2.478 167 S HA 0.163 4.614 4.470 -0.031 0.000 0.222 167 S C 1.539 176.228 174.600 0.150 0.000 1.008 167 S CA 0.414 58.697 58.200 0.138 0.000 0.928 167 S CB -0.329 62.916 63.200 0.075 0.000 0.781 167 S HN 0.370 nan 8.310 nan 0.000 0.518 168 V N -0.381 119.674 119.914 0.234 0.000 2.502 168 V HA 0.234 4.335 4.120 -0.031 0.000 0.234 168 V C 0.576 176.723 176.094 0.088 0.000 1.072 168 V CA 0.111 62.497 62.300 0.144 0.000 1.094 168 V CB -0.606 31.371 31.823 0.257 0.000 0.761 168 V HN 0.532 nan 8.190 nan 0.000 0.489 169 W N 1.604 123.117 121.300 0.355 0.000 2.287 169 W HA 0.491 5.131 4.660 -0.034 0.000 0.313 169 W C 0.114 176.932 176.519 0.498 0.000 1.267 169 W CA -0.224 57.367 57.345 0.410 0.000 1.201 169 W CB 0.524 30.252 29.460 0.445 0.000 1.196 169 W HN -0.074 nan 8.180 nan 0.000 0.536 170 K N 3.051 123.823 120.400 0.620 0.000 2.378 170 K HA 0.297 4.598 4.320 -0.031 0.000 0.252 170 K C -0.823 175.790 176.600 0.022 0.000 0.931 170 K CA -1.357 55.110 56.287 0.301 0.000 0.794 170 K CB 2.237 34.818 32.500 0.135 0.000 1.181 170 K HN 0.394 nan 8.250 nan 0.000 0.425 171 K N 2.608 122.679 120.400 -0.549 0.000 2.276 171 K HA 0.085 4.386 4.320 -0.031 0.000 0.283 171 K C -0.167 176.188 176.600 -0.409 0.000 1.044 171 K CA -0.243 55.438 56.287 -1.010 0.000 0.944 171 K CB 0.729 32.399 32.500 -1.382 0.000 1.012 171 K HN 0.351 nan 8.250 nan 0.000 0.472 172 E N 3.031 123.060 120.200 -0.285 0.000 2.345 172 E HA 0.108 4.439 4.350 -0.031 0.000 0.259 172 E C -0.385 176.161 176.600 -0.091 0.000 1.117 172 E CA -0.280 56.044 56.400 -0.125 0.000 0.913 172 E CB 0.793 30.454 29.700 -0.066 0.000 1.057 172 E HN 0.481 nan 8.360 nan 0.000 0.432 173 K N 0.586 120.962 120.400 -0.040 0.000 2.276 173 K HA -0.023 4.279 4.320 -0.031 0.000 0.259 173 K C 1.110 177.717 176.600 0.011 0.000 1.001 173 K CA -0.084 56.201 56.287 -0.004 0.000 0.927 173 K CB 0.331 32.835 32.500 0.006 0.000 0.969 173 K HN 0.455 nan 8.250 nan 0.000 0.490 174 H N 1.313 120.325 119.070 -0.098 0.000 2.321 174 H HA -0.149 4.388 4.556 -0.032 0.000 0.300 174 H C 1.838 177.103 175.328 -0.105 0.000 1.087 174 H CA 2.588 58.538 56.048 -0.163 0.000 1.319 174 H CB -0.067 29.413 29.762 -0.471 0.000 1.379 174 H HN 0.709 nan 8.280 nan 0.000 0.501 175 S N -0.227 115.424 115.700 -0.083 0.000 2.400 175 S HA -0.185 4.266 4.470 -0.031 0.000 0.232 175 S C 1.772 176.331 174.600 -0.068 0.000 1.025 175 S CA 1.455 59.602 58.200 -0.088 0.000 0.993 175 S CB -0.170 63.020 63.200 -0.016 0.000 0.808 175 S HN 0.469 nan 8.310 nan 0.000 0.478 176 D N 1.484 121.864 120.400 -0.033 0.000 2.144 176 D HA 0.011 4.633 4.640 -0.031 0.000 0.200 176 D C 1.926 178.250 176.300 0.040 0.000 0.978 176 D CA 0.846 54.855 54.000 0.014 0.000 0.833 176 D CB -0.341 40.470 40.800 0.018 0.000 0.961 176 D HN 0.393 nan 8.370 nan 0.000 0.470 177 L N 1.210 122.423 121.223 -0.017 0.000 1.976 177 L HA -0.183 4.138 4.340 -0.031 0.000 0.209 177 L C 2.174 179.055 176.870 0.018 0.000 1.071 177 L CA 1.533 56.390 54.840 0.028 0.000 0.746 177 L CB -0.168 41.873 42.059 -0.029 0.000 0.890 177 L HN -0.075 nan 8.230 nan 0.000 0.432 178 E N -0.743 119.370 120.200 -0.145 0.000 2.171 178 E HA -0.264 4.067 4.350 -0.031 0.000 0.197 178 E C 2.212 178.764 176.600 -0.081 0.000 0.997 178 E CA 1.419 57.734 56.400 -0.141 0.000 0.810 178 E CB -0.124 29.456 29.700 -0.201 0.000 0.738 178 E HN 0.511 nan 8.360 nan 0.000 0.467 179 S N -0.101 115.588 115.700 -0.018 0.000 2.355 179 S HA -0.164 4.287 4.470 -0.031 0.000 0.222 179 S C 1.533 176.175 174.600 0.069 0.000 1.031 179 S CA 0.945 59.156 58.200 0.019 0.000 0.993 179 S CB -0.275 62.956 63.200 0.052 0.000 0.859 179 S HN 0.484 nan 8.310 nan 0.000 0.453 180 W N 1.731 123.024 121.300 -0.011 0.000 2.388 180 W HA 0.000 4.636 4.660 -0.041 0.000 0.294 180 W C 1.733 178.283 176.519 0.052 0.000 1.212 180 W CA 1.097 58.472 57.345 0.050 0.000 1.271 180 W CB -0.272 29.227 29.460 0.065 0.000 1.126 180 W HN 0.102 nan 8.180 nan 0.000 0.535 181 V N 1.033 120.978 119.914 0.052 0.000 3.573 181 V HA 0.156 4.257 4.120 -0.031 0.000 0.270 181 V C 1.978 177.591 176.094 -0.801 0.000 1.221 181 V CA 1.217 63.377 62.300 -0.234 0.000 1.163 181 V CB -0.948 30.803 31.823 -0.121 0.000 0.847 181 V HN 0.500 nan 8.190 nan 0.000 0.468 182 G N 1.491 109.955 108.800 -0.560 0.000 5.260 182 G HA2 -0.425 3.516 3.960 -0.031 0.000 0.276 182 G HA3 -0.425 3.516 3.960 -0.031 0.000 0.276 182 G C 0.843 175.449 174.900 -0.491 0.000 1.357 182 G CA 1.110 45.822 45.100 -0.648 0.000 1.008 182 G HN 0.797 nan 8.290 nan 0.000 0.777 183 T N -0.254 113.915 114.554 -0.641 0.000 2.701 183 T HA 0.507 4.838 4.350 -0.031 0.000 0.303 183 T C 0.510 175.089 174.700 -0.201 0.000 1.030 183 T CA 0.884 62.786 62.100 -0.330 0.000 1.010 183 T CB 1.256 69.943 68.868 -0.301 0.000 1.007 183 T HN 0.754 nan 8.240 nan 0.000 0.532 184 K N -0.464 119.871 120.400 -0.109 0.000 2.168 184 K HA 0.533 4.834 4.320 -0.031 0.000 0.258 184 K C -1.273 175.323 176.600 -0.007 0.000 1.010 184 K CA -0.493 55.767 56.287 -0.046 0.000 0.929 184 K CB 0.410 32.906 32.500 -0.005 0.000 0.998 184 K HN 0.558 nan 8.250 nan 0.000 0.479 185 V N 4.056 123.999 119.914 0.049 0.000 2.969 185 V HA 0.324 4.425 4.120 -0.031 0.000 0.304 185 V C -2.501 173.761 176.094 0.279 0.000 1.192 185 V CA -1.895 60.490 62.300 0.142 0.000 0.962 185 V CB 1.812 33.715 31.823 0.132 0.000 1.045 185 V HN 0.814 nan 8.190 nan 0.000 0.428 186 P HA 0.120 nan 4.420 nan 0.000 0.264 186 P C -0.671 176.839 177.300 0.349 0.000 1.183 186 P CA 0.442 63.726 63.100 0.307 0.000 0.763 186 P CB 0.195 32.058 31.700 0.272 0.000 0.807 187 H N 1.278 120.362 119.070 0.023 0.000 2.508 187 H HA 0.484 5.023 4.556 -0.027 0.000 0.344 187 H C 1.005 176.179 175.328 -0.257 0.000 1.192 187 H CA -0.080 55.737 56.048 -0.385 0.000 1.290 187 H CB 0.702 30.217 29.762 -0.411 0.000 1.571 187 H HN 0.694 nan 8.280 nan 0.000 0.555 188 G N 1.660 110.412 108.800 -0.081 0.000 2.692 188 G HA2 -0.305 3.636 3.960 -0.031 0.000 0.248 188 G HA3 -0.305 3.636 3.960 -0.031 0.000 0.248 188 G C -0.621 174.150 174.900 -0.214 0.000 1.340 188 G CA 0.185 45.167 45.100 -0.196 0.000 0.896 188 G HN 0.896 nan 8.290 nan 0.000 0.570 189 K N -1.190 119.060 120.400 -0.250 0.000 2.098 189 K HA 0.701 5.002 4.320 -0.031 0.000 0.257 189 K C -0.573 175.790 176.600 -0.395 0.000 0.999 189 K CA -0.733 55.359 56.287 -0.326 0.000 0.924 189 K CB 1.232 33.562 32.500 -0.282 0.000 1.028 189 K HN 0.491 nan 8.250 nan 0.000 0.466 190 I N 1.652 121.841 120.570 -0.636 0.000 2.439 190 I HA 0.161 4.312 4.170 -0.031 0.000 0.283 190 I C -1.031 174.700 176.117 -0.644 0.000 1.023 190 I CA -0.549 60.363 61.300 -0.647 0.000 1.100 190 I CB 1.604 39.119 38.000 -0.809 0.000 1.238 190 I HN 0.675 nan 8.210 nan 0.000 0.445 191 N N 5.061 123.588 118.700 -0.288 0.000 2.422 191 N HA 0.350 5.071 4.740 -0.031 0.000 0.264 191 N C -0.863 174.644 175.510 -0.005 0.000 1.063 191 N CA -0.095 52.882 53.050 -0.122 0.000 0.959 191 N CB 0.824 39.265 38.487 -0.077 0.000 1.087 191 N HN 0.654 nan 8.380 nan 0.000 0.483 192 E N 3.102 123.390 120.200 0.146 0.000 2.294 192 E HA 0.136 4.467 4.350 -0.031 0.000 0.272 192 E C -1.255 175.525 176.600 0.301 0.000 0.896 192 E CA -0.530 56.001 56.400 0.218 0.000 0.802 192 E CB 0.515 30.395 29.700 0.300 0.000 1.267 192 E HN 0.569 nan 8.360 nan 0.000 0.406 193 D N 3.626 124.163 120.400 0.228 0.000 2.772 193 D HA -0.202 4.419 4.640 -0.031 0.000 0.233 193 D C 0.613 177.117 176.300 0.341 0.000 1.143 193 D CA 1.595 55.755 54.000 0.266 0.000 0.700 193 D CB -1.161 39.809 40.800 0.283 0.000 1.076 193 D HN 1.048 nan 8.370 nan 0.000 0.430 194 G N -0.868 108.041 108.800 0.182 0.000 2.136 194 G HA2 -0.313 3.629 3.960 -0.031 0.000 0.242 194 G HA3 -0.313 3.629 3.960 -0.031 0.000 0.242 194 G C -0.007 174.799 174.900 -0.156 0.000 0.989 194 G CA 0.261 45.363 45.100 0.004 0.000 0.682 194 G HN 0.397 nan 8.290 nan 0.000 0.522 195 F N 0.798 120.801 119.950 0.087 0.000 2.520 195 F HA 0.515 5.022 4.527 -0.032 0.000 0.322 195 F C -0.121 175.729 175.800 0.082 0.000 1.103 195 F CA -1.135 56.929 58.000 0.107 0.000 0.926 195 F CB 1.862 40.955 39.000 0.156 0.000 1.154 195 F HN -0.097 nan 8.300 nan 0.000 0.453 196 D N 3.300 123.822 120.400 0.202 0.000 2.381 196 D HA 0.302 4.924 4.640 -0.031 0.000 0.235 196 D C -1.049 175.359 176.300 0.179 0.000 1.068 196 D CA 0.033 54.069 54.000 0.059 0.000 0.832 196 D CB 1.787 42.581 40.800 -0.010 0.000 1.101 196 D HN 0.487 nan 8.370 nan 0.000 0.515 197 Y N -0.644 119.644 120.300 -0.021 0.000 2.638 197 Y HA 0.694 5.220 4.550 -0.040 0.000 0.339 197 Y C -0.740 175.017 175.900 -0.238 0.000 1.084 197 Y CA -1.170 56.869 58.100 -0.102 0.000 1.068 197 Y CB 1.770 40.090 38.460 -0.233 0.000 1.294 197 Y HN 0.164 nan 8.280 nan 0.000 0.480 198 E N 0.617 120.760 120.200 -0.095 0.000 2.413 198 E HA 0.532 4.863 4.350 -0.031 0.000 0.277 198 E C -2.183 174.227 176.600 -0.317 0.000 0.958 198 E CA -0.934 55.272 56.400 -0.324 0.000 0.779 198 E CB 1.874 31.557 29.700 -0.029 0.000 1.278 198 E HN 0.504 nan 8.360 nan 0.000 0.456 199 F N 1.389 121.364 119.950 0.041 0.000 2.420 199 F HA 0.472 4.983 4.527 -0.027 0.000 0.342 199 F C 0.192 176.060 175.800 0.113 0.000 1.113 199 F CA -0.526 57.469 58.000 -0.008 0.000 1.059 199 F CB 1.451 40.300 39.000 -0.251 0.000 1.128 199 F HN 0.303 nan 8.300 nan 0.000 0.475 200 E N 2.376 122.785 120.200 0.348 0.000 2.367 200 E HA 0.544 4.875 4.350 -0.031 0.000 0.273 200 E C -1.271 175.526 176.600 0.329 0.000 0.903 200 E CA -1.054 55.529 56.400 0.304 0.000 0.764 200 E CB 3.288 33.220 29.700 0.386 0.000 1.252 200 E HN 0.578 nan 8.360 nan 0.000 0.446 201 M N 2.153 121.857 119.600 0.173 0.000 2.321 201 M HA 0.466 4.927 4.480 -0.031 0.000 0.315 201 M C -2.068 174.278 176.300 0.077 0.000 1.052 201 M CA -0.538 54.863 55.300 0.169 0.000 0.936 201 M CB 1.082 33.726 32.600 0.072 0.000 1.639 201 M HN 0.519 nan 8.290 nan 0.000 0.433 202 W N 2.660 124.021 121.300 0.102 0.000 2.736 202 W HA 0.695 5.335 4.660 -0.033 0.000 0.335 202 W C -0.314 176.384 176.519 0.299 0.000 1.059 202 W CA -0.223 57.255 57.345 0.223 0.000 1.226 202 W CB 1.963 31.595 29.460 0.287 0.000 1.416 202 W HN 0.652 nan 8.180 nan 0.000 0.505 203 T N -0.225 114.640 114.554 0.519 0.000 2.865 203 T HA 0.944 5.275 4.350 -0.031 0.000 0.294 203 T C -0.743 174.004 174.700 0.080 0.000 1.119 203 T CA -1.228 61.049 62.100 0.295 0.000 1.007 203 T CB 2.584 71.493 68.868 0.067 0.000 1.225 203 T HN 0.618 nan 8.240 nan 0.000 0.515 204 R N -0.016 120.329 120.500 -0.259 0.000 2.764 204 R HA 0.696 5.017 4.340 -0.031 0.000 0.270 204 R C -1.694 174.456 176.300 -0.249 0.000 1.014 204 R CA -1.005 54.846 56.100 -0.415 0.000 0.904 204 R CB 0.926 30.604 30.300 -1.037 0.000 1.236 204 R HN 0.468 nan 8.270 nan 0.000 0.466 205 D N 1.334 121.624 120.400 -0.182 0.000 2.304 205 D HA 0.240 4.861 4.640 -0.031 0.000 0.247 205 D C 0.153 176.382 176.300 -0.118 0.000 1.089 205 D CA -0.231 53.704 54.000 -0.110 0.000 0.910 205 D CB 1.027 41.787 40.800 -0.066 0.000 1.199 205 D HN 0.169 nan 8.370 nan 0.000 0.426 206 L N 0.000 121.178 121.223 -0.075 0.000 2.949 206 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 206 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 206 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502