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 2fzh_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 0.000 176.131 176.300 -0.281 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.132 0.000 1.302 2 N N 1.224 119.774 118.700 -0.251 0.000 2.297 2 N HA 0.065 4.807 4.740 0.003 0.000 0.244 2 N C 0.007 175.574 175.510 0.095 0.000 1.412 2 N CA 0.194 53.223 53.050 -0.034 0.000 0.837 2 N CB 0.595 39.149 38.487 0.111 0.000 1.336 2 N HN 0.435 nan 8.380 nan 0.000 0.508 3 Q N -0.638 119.119 119.800 -0.072 0.000 1.778 3 Q HA -0.000 4.342 4.340 0.003 0.000 0.170 3 Q C -0.308 175.695 176.000 0.006 0.000 0.765 3 Q CA -0.251 55.589 55.803 0.062 0.000 0.842 3 Q CB -0.703 28.076 28.738 0.067 0.000 1.226 3 Q HN 0.191 nan 8.270 nan 0.000 0.387 4 Q N 1.487 121.212 119.800 -0.124 0.000 2.600 4 Q HA 0.275 4.617 4.340 0.003 0.000 0.276 4 Q C -0.779 175.224 176.000 0.006 0.000 1.006 4 Q CA 0.396 56.151 55.803 -0.080 0.000 0.942 4 Q CB -0.156 28.493 28.738 -0.148 0.000 1.383 4 Q HN 0.356 nan 8.270 nan 0.000 0.414 5 K N 0.518 120.964 120.400 0.077 0.000 2.592 5 K HA 0.152 4.474 4.320 0.003 0.000 0.259 5 K C -1.157 175.500 176.600 0.096 0.000 0.937 5 K CA -0.125 56.226 56.287 0.106 0.000 0.874 5 K CB 1.519 34.128 32.500 0.181 0.000 1.339 5 K HN 0.349 nan 8.250 nan 0.000 0.425 6 S N 3.257 119.000 115.700 0.072 0.000 2.617 6 S HA 0.555 5.028 4.470 0.003 0.000 0.269 6 S C 0.026 174.643 174.600 0.029 0.000 1.292 6 S CA -0.796 57.443 58.200 0.064 0.000 1.010 6 S CB 0.651 63.891 63.200 0.067 0.000 0.944 6 S HN 0.446 nan 8.310 nan 0.000 0.536 7 L N 1.465 122.700 121.223 0.020 0.000 2.325 7 L HA 0.517 4.859 4.340 0.003 0.000 0.278 7 L C -0.084 176.789 176.870 0.005 0.000 1.023 7 L CA -0.626 54.202 54.840 -0.021 0.000 0.811 7 L CB 2.033 44.062 42.059 -0.050 0.000 1.249 7 L HN 0.708 nan 8.230 nan 0.000 0.431 8 T N 3.391 117.928 114.554 -0.029 0.000 2.829 8 T HA 0.520 4.872 4.350 0.003 0.000 0.280 8 T C -0.603 174.202 174.700 0.175 0.000 0.999 8 T CA -0.404 61.716 62.100 0.034 0.000 0.983 8 T CB 1.913 70.787 68.868 0.010 0.000 0.968 8 T HN 0.356 nan 8.240 nan 0.000 0.446 9 L N 4.240 125.553 121.223 0.150 0.000 2.317 9 L HA 0.781 5.123 4.340 0.003 0.000 0.281 9 L C -1.063 175.915 176.870 0.181 0.000 1.024 9 L CA -0.920 54.032 54.840 0.187 0.000 0.810 9 L CB 1.046 43.145 42.059 0.065 0.000 1.240 9 L HN 0.688 nan 8.230 nan 0.000 0.427 10 I N 5.579 126.319 120.570 0.285 0.000 2.509 10 I HA 0.724 4.896 4.170 0.003 0.000 0.293 10 I C -1.605 174.667 176.117 0.259 0.000 1.020 10 I CA -0.534 60.917 61.300 0.251 0.000 1.088 10 I CB 1.953 40.119 38.000 0.278 0.000 1.267 10 I HN 0.527 nan 8.210 nan 0.000 0.430 11 V N 6.109 126.113 119.914 0.150 0.000 3.236 11 V HA 0.815 4.938 4.120 0.003 0.000 0.287 11 V C -1.590 174.553 176.094 0.081 0.000 1.491 11 V CA -0.177 62.200 62.300 0.129 0.000 1.037 11 V CB 2.175 33.915 31.823 -0.139 0.000 1.160 11 V HN 0.910 nan 8.190 nan 0.000 0.453 12 A N 5.783 128.678 122.820 0.124 0.000 2.318 12 A HA 0.953 5.275 4.320 0.003 0.000 0.317 12 A C -0.896 176.707 177.584 0.032 0.000 1.159 12 A CA -0.395 51.659 52.037 0.029 0.000 0.799 12 A CB 0.988 20.041 19.000 0.089 0.000 1.194 12 A HN 1.821 nan 8.150 nan 0.000 0.479 13 L N 0.542 121.655 121.223 -0.184 0.000 2.424 13 L HA 0.895 5.237 4.340 0.003 0.000 0.258 13 L C -0.044 176.611 176.870 -0.359 0.000 0.995 13 L CA -0.746 53.998 54.840 -0.159 0.000 0.821 13 L CB 1.903 43.867 42.059 -0.160 0.000 1.383 13 L HN 0.660 nan 8.230 nan 0.000 0.410 14 T N -2.776 111.620 114.554 -0.265 0.000 2.788 14 T HA 0.215 4.568 4.350 0.003 0.000 0.280 14 T C 1.256 175.734 174.700 -0.369 0.000 0.984 14 T CA 0.208 62.113 62.100 -0.325 0.000 0.972 14 T CB 0.972 69.745 68.868 -0.158 0.000 1.039 14 T HN 0.867 nan 8.240 nan 0.000 0.530 15 T N -1.454 112.910 114.554 -0.317 0.000 3.077 15 T HA -0.007 4.345 4.350 0.003 0.000 0.269 15 T C 1.258 175.788 174.700 -0.282 0.000 1.146 15 T CA 0.581 62.492 62.100 -0.315 0.000 1.091 15 T CB -0.443 68.348 68.868 -0.128 0.000 0.892 15 T HN 0.498 nan 8.240 nan 0.000 0.533 16 S N 0.457 116.073 115.700 -0.140 0.000 2.664 16 S HA 0.355 4.828 4.470 0.003 0.000 0.245 16 S C -0.480 174.291 174.600 0.284 0.000 1.019 16 S CA -0.841 57.407 58.200 0.081 0.000 0.996 16 S CB -0.463 62.839 63.200 0.170 0.000 0.878 16 S HN 0.546 nan 8.310 nan 0.000 0.493 17 Y N -0.275 120.089 120.300 0.107 0.000 4.409 17 Y HA -0.252 4.300 4.550 0.003 0.000 0.228 17 Y C 1.081 177.172 175.900 0.319 0.000 1.108 17 Y CA 0.414 58.620 58.100 0.176 0.000 1.955 17 Y CB -2.088 36.495 38.460 0.206 0.000 1.615 17 Y HN 0.407 nan 8.280 nan 0.000 0.665 18 G N 1.074 110.031 108.800 0.262 0.000 2.378 18 G HA2 0.447 4.409 3.960 0.003 0.000 0.255 18 G HA3 0.447 4.409 3.960 0.003 0.000 0.255 18 G C 0.938 175.882 174.900 0.074 0.000 1.270 18 G CA 0.052 45.126 45.100 -0.042 0.000 0.876 18 G HN 0.708 nan 8.290 nan 0.000 0.521 19 I N 0.232 120.792 120.570 -0.017 0.000 4.439 19 I HA 0.549 4.721 4.170 0.003 0.000 0.331 19 I C 0.612 176.671 176.117 -0.097 0.000 1.345 19 I CA -0.278 61.102 61.300 0.134 0.000 1.193 19 I CB 0.812 38.972 38.000 0.266 0.000 1.221 19 I HN 0.572 nan 8.210 nan 0.000 0.429 20 G N 0.788 109.428 108.800 -0.267 0.000 2.601 20 G HA2 0.567 4.530 3.960 0.003 0.000 0.291 20 G HA3 0.567 4.530 3.960 0.003 0.000 0.291 20 G C -1.440 173.247 174.900 -0.356 0.000 1.456 20 G CA -0.624 44.268 45.100 -0.346 0.000 0.804 20 G HN 0.088 nan 8.290 nan 0.000 0.499 21 R N -0.430 119.868 120.500 -0.336 0.000 2.769 21 R HA 0.622 4.964 4.340 0.003 0.000 0.117 21 R C 1.171 177.342 176.300 -0.215 0.000 1.152 21 R CA 0.394 56.316 56.100 -0.297 0.000 0.887 21 R CB -0.203 29.923 30.300 -0.289 0.000 1.099 21 R HN 0.755 nan 8.270 nan 0.000 0.398 22 S N 1.485 117.078 115.700 -0.178 0.000 3.455 22 S HA 0.063 4.535 4.470 0.003 0.000 0.288 22 S C 0.072 174.602 174.600 -0.118 0.000 1.231 22 S CA 0.459 58.584 58.200 -0.124 0.000 1.031 22 S CB -1.113 62.029 63.200 -0.097 0.000 1.570 22 S HN 0.715 nan 8.310 nan 0.000 0.519 23 N N 0.936 119.567 118.700 -0.116 0.000 2.696 23 N HA -0.281 4.461 4.740 0.003 0.000 0.249 23 N C -0.067 175.365 175.510 -0.130 0.000 1.090 23 N CA 0.745 53.731 53.050 -0.106 0.000 0.716 23 N CB -1.116 37.326 38.487 -0.075 0.000 1.020 23 N HN 0.988 nan 8.380 nan 0.000 0.548 24 S N -1.406 114.188 115.700 -0.176 0.000 2.757 24 S HA 0.602 5.074 4.470 0.003 0.000 0.285 24 S C -0.757 173.646 174.600 -0.327 0.000 1.196 24 S CA -1.068 57.004 58.200 -0.213 0.000 0.856 24 S CB 1.669 64.762 63.200 -0.178 0.000 1.212 24 S HN 0.112 nan 8.310 nan 0.000 0.516 25 L N 2.095 123.073 121.223 -0.409 0.000 2.282 25 L HA 0.488 4.830 4.340 0.003 0.000 0.288 25 L C -1.630 174.846 176.870 -0.658 0.000 1.033 25 L CA -2.119 52.278 54.840 -0.737 0.000 0.807 25 L CB 1.807 43.349 42.059 -0.862 0.000 1.209 25 L HN 0.627 nan 8.230 nan 0.000 0.423 26 P HA -0.014 nan 4.420 nan 0.000 0.253 26 P C -1.008 176.290 177.300 -0.003 0.000 1.281 26 P CA 0.319 63.243 63.100 -0.294 0.000 0.792 26 P CB -0.167 31.410 31.700 -0.205 0.000 1.193 27 W N 0.318 121.658 121.300 0.066 0.000 3.038 27 W HA 0.621 5.283 4.660 0.004 0.000 0.347 27 W C -1.291 175.271 176.519 0.071 0.000 1.219 27 W CA -1.309 56.138 57.345 0.170 0.000 1.142 27 W CB 0.655 30.258 29.460 0.237 0.000 1.484 27 W HN -0.284 nan 8.180 nan 0.000 0.586 28 K N 1.922 122.566 120.400 0.406 0.000 2.740 28 K HA 0.494 4.816 4.320 0.003 0.000 0.246 28 K C -1.628 175.097 176.600 0.208 0.000 1.021 28 K CA -0.703 55.719 56.287 0.225 0.000 1.021 28 K CB 0.977 33.535 32.500 0.097 0.000 1.233 28 K HN 0.357 nan 8.250 nan 0.000 0.497 29 L N 3.766 125.121 121.223 0.220 0.000 2.337 29 L HA 0.317 4.660 4.340 0.003 0.000 0.269 29 L C 1.366 178.302 176.870 0.111 0.000 1.018 29 L CA -0.346 54.580 54.840 0.142 0.000 0.876 29 L CB 0.907 42.993 42.059 0.045 0.000 1.236 29 L HN 0.751 nan 8.230 nan 0.000 0.436 30 K N 1.791 122.248 120.400 0.095 0.000 2.074 30 K HA -0.164 4.158 4.320 0.003 0.000 0.209 30 K C 1.539 178.202 176.600 0.105 0.000 1.048 30 K CA 1.367 57.696 56.287 0.069 0.000 0.926 30 K CB 0.467 33.000 32.500 0.055 0.000 0.713 30 K HN 0.333 nan 8.250 nan 0.000 0.444 31 K N 0.746 121.239 120.400 0.156 0.000 2.097 31 K HA -0.139 4.183 4.320 0.003 0.000 0.205 31 K C 2.008 178.784 176.600 0.294 0.000 1.050 31 K CA 0.920 57.340 56.287 0.221 0.000 0.938 31 K CB -0.207 32.453 32.500 0.267 0.000 0.718 31 K HN 0.259 nan 8.250 nan 0.000 0.442 32 E N 1.343 121.693 120.200 0.250 0.000 2.038 32 E HA -0.161 4.191 4.350 0.003 0.000 0.195 32 E C 1.932 178.700 176.600 0.280 0.000 1.000 32 E CA 0.933 57.470 56.400 0.229 0.000 0.803 32 E CB -0.015 29.624 29.700 -0.102 0.000 0.750 32 E HN 0.099 nan 8.360 nan 0.000 0.448 33 I N 1.190 121.866 120.570 0.176 0.000 2.335 33 I HA -0.228 3.944 4.170 0.003 0.000 0.251 33 I C 2.674 178.908 176.117 0.195 0.000 1.129 33 I CA 1.347 62.742 61.300 0.157 0.000 1.402 33 I CB -1.697 36.310 38.000 0.012 0.000 1.069 33 I HN 0.106 nan 8.210 nan 0.000 0.424 34 S N 0.561 116.356 115.700 0.160 0.000 2.382 34 S HA -0.269 4.203 4.470 0.003 0.000 0.228 34 S C 2.290 176.961 174.600 0.118 0.000 1.027 34 S CA 1.122 59.393 58.200 0.119 0.000 0.991 34 S CB -0.661 62.609 63.200 0.117 0.000 0.823 34 S HN 0.490 nan 8.310 nan 0.000 0.469 35 Y N 1.251 121.569 120.300 0.030 0.000 2.163 35 Y HA -0.067 4.484 4.550 0.002 0.000 0.288 35 Y C 1.931 177.772 175.900 -0.098 0.000 1.136 35 Y CA 1.825 59.855 58.100 -0.117 0.000 1.147 35 Y CB -0.969 37.324 38.460 -0.279 0.000 0.987 35 Y HN 0.376 nan 8.280 nan 0.000 0.509 36 F N 1.493 121.418 119.950 -0.041 0.000 2.065 36 F HA -0.271 4.259 4.527 0.005 0.000 0.298 36 F C 2.495 178.151 175.800 -0.240 0.000 1.112 36 F CA 2.614 60.524 58.000 -0.150 0.000 1.212 36 F CB -0.756 38.234 39.000 -0.016 0.000 0.975 36 F HN 0.063 nan 8.300 nan 0.000 0.476 37 K N 0.385 120.651 120.400 -0.222 0.000 2.020 37 K HA -0.283 4.040 4.320 0.003 0.000 0.212 37 K C 2.566 178.957 176.600 -0.348 0.000 1.050 37 K CA 1.867 57.982 56.287 -0.286 0.000 0.929 37 K CB -0.468 32.007 32.500 -0.042 0.000 0.714 37 K HN 0.309 nan 8.250 nan 0.000 0.443 38 R N 0.489 120.825 120.500 -0.274 0.000 2.094 38 R HA -0.158 4.185 4.340 0.003 0.000 0.239 38 R C 2.113 178.216 176.300 -0.328 0.000 1.137 38 R CA 2.098 58.054 56.100 -0.240 0.000 0.943 38 R CB -0.497 29.670 30.300 -0.221 0.000 0.850 38 R HN 0.148 nan 8.270 nan 0.000 0.433 39 V N 0.903 120.479 119.914 -0.564 0.000 2.255 39 V HA -0.273 3.849 4.120 0.003 0.000 0.247 39 V C 2.527 178.255 176.094 -0.611 0.000 1.051 39 V CA 2.459 64.418 62.300 -0.568 0.000 1.018 39 V CB -1.016 30.347 31.823 -0.767 0.000 0.641 39 V HN 0.695 nan 8.190 nan 0.000 0.445 40 T N -3.237 110.767 114.554 -0.916 0.000 3.035 40 T HA -0.066 4.286 4.350 0.003 0.000 0.268 40 T C 1.762 176.234 174.700 -0.379 0.000 1.109 40 T CA 1.419 62.920 62.100 -0.998 0.000 1.119 40 T CB -0.063 68.137 68.868 -1.114 0.000 0.900 40 T HN 0.386 nan 8.240 nan 0.000 0.503 41 S N 0.197 115.729 115.700 -0.280 0.000 2.475 41 S HA 0.325 4.797 4.470 0.003 0.000 0.224 41 S C 0.253 174.819 174.600 -0.057 0.000 1.042 41 S CA -0.694 57.430 58.200 -0.127 0.000 0.935 41 S CB -0.317 62.813 63.200 -0.115 0.000 0.801 41 S HN 0.572 nan 8.310 nan 0.000 0.509 42 F N 3.348 123.199 119.950 -0.166 0.000 2.608 42 F HA 0.295 4.822 4.527 0.000 0.000 0.380 42 F C -0.478 175.259 175.800 -0.106 0.000 1.083 42 F CA 0.141 58.061 58.000 -0.133 0.000 1.266 42 F CB 0.414 39.321 39.000 -0.155 0.000 1.076 42 F HN -0.193 nan 8.300 nan 0.000 0.574 43 V N 7.163 126.463 119.914 -1.024 0.000 2.733 43 V HA 0.284 4.406 4.120 0.003 0.000 0.306 43 V C -2.282 173.212 176.094 -1.001 0.000 1.084 43 V CA -1.982 59.873 62.300 -0.742 0.000 0.905 43 V CB 1.876 33.479 31.823 -0.367 0.000 1.010 43 V HN 0.618 nan 8.190 nan 0.000 0.424 44 P HA -0.018 nan 4.420 nan 0.000 0.261 44 P C 1.309 178.488 177.300 -0.202 0.000 1.165 44 P CA 0.737 63.646 63.100 -0.318 0.000 0.759 44 P CB 0.495 32.154 31.700 -0.068 0.000 0.772 45 T N 0.920 115.410 114.554 -0.107 0.000 2.624 45 T HA -0.329 4.023 4.350 0.003 0.000 0.268 45 T C 1.555 176.322 174.700 0.110 0.000 1.041 45 T CA 1.489 63.567 62.100 -0.036 0.000 1.159 45 T CB -1.390 67.506 68.868 0.046 0.000 0.863 45 T HN 0.289 nan 8.240 nan 0.000 0.434 46 F N 2.875 122.874 119.950 0.081 0.000 2.095 46 F HA -0.102 4.431 4.527 0.010 0.000 0.298 46 F C 2.031 177.956 175.800 0.207 0.000 1.104 46 F CA 2.026 60.133 58.000 0.177 0.000 1.232 46 F CB -0.370 38.671 39.000 0.069 0.000 0.987 46 F HN 0.156 nan 8.300 nan 0.000 0.475 47 D N -0.675 119.836 120.400 0.185 0.000 2.234 47 D HA -0.107 4.535 4.640 0.003 0.000 0.205 47 D C 2.430 178.728 176.300 -0.003 0.000 0.962 47 D CA 1.277 55.315 54.000 0.064 0.000 0.855 47 D CB -0.440 40.394 40.800 0.056 0.000 0.951 47 D HN 0.409 nan 8.370 nan 0.000 0.500 48 S N 0.308 115.969 115.700 -0.066 0.000 2.462 48 S HA -0.190 4.282 4.470 0.003 0.000 0.243 48 S C 1.908 176.422 174.600 -0.143 0.000 1.003 48 S CA 0.451 58.554 58.200 -0.161 0.000 0.970 48 S CB -0.794 62.246 63.200 -0.266 0.000 0.762 48 S HN 0.102 nan 8.310 nan 0.000 0.510 49 F N 2.933 122.780 119.950 -0.171 0.000 2.095 49 F HA -0.064 4.464 4.527 0.001 0.000 0.298 49 F C 2.598 178.329 175.800 -0.114 0.000 1.104 49 F CA 1.725 59.632 58.000 -0.155 0.000 1.232 49 F CB -0.062 38.808 39.000 -0.218 0.000 0.987 49 F HN 0.436 nan 8.300 nan 0.000 0.475 50 E N -1.447 118.803 120.200 0.083 0.000 2.759 50 E HA 0.223 4.575 4.350 0.003 0.000 0.220 50 E C -0.237 176.369 176.600 0.010 0.000 0.974 50 E CA 0.079 56.502 56.400 0.038 0.000 1.148 50 E CB 0.030 29.751 29.700 0.035 0.000 1.059 50 E HN 0.080 nan 8.360 nan 0.000 0.493 51 S N 0.910 116.599 115.700 -0.018 0.000 2.503 51 S HA 0.743 5.215 4.470 0.003 0.000 0.301 51 S C -0.286 174.270 174.600 -0.075 0.000 1.087 51 S CA -0.513 57.662 58.200 -0.042 0.000 1.042 51 S CB 1.417 64.593 63.200 -0.041 0.000 1.043 51 S HN 0.167 nan 8.310 nan 0.000 0.489 52 M N 2.457 122.003 119.600 -0.089 0.000 2.550 52 M HA 0.432 4.914 4.480 0.003 0.000 0.292 52 M C -0.817 175.428 176.300 -0.093 0.000 1.221 52 M CA -0.891 54.353 55.300 -0.094 0.000 0.873 52 M CB 1.836 34.381 32.600 -0.091 0.000 1.727 52 M HN 0.488 nan 8.290 nan 0.000 0.459 53 N N 0.464 119.138 118.700 -0.043 0.000 2.379 53 N HA 0.600 5.342 4.740 0.003 0.000 0.260 53 N C -1.216 174.303 175.510 0.014 0.000 1.254 53 N CA -0.281 52.781 53.050 0.020 0.000 0.958 53 N CB 1.357 39.957 38.487 0.188 0.000 1.208 53 N HN 0.296 nan 8.380 nan 0.000 0.532 54 V N 0.625 120.572 119.914 0.055 0.000 2.656 54 V HA 0.403 4.525 4.120 0.003 0.000 0.307 54 V C -0.385 175.812 176.094 0.173 0.000 1.051 54 V CA -0.864 61.463 62.300 0.044 0.000 0.893 54 V CB 1.974 33.762 31.823 -0.060 0.000 0.999 54 V HN 0.468 nan 8.190 nan 0.000 0.426 55 V N 3.552 123.566 119.914 0.167 0.000 2.409 55 V HA 0.676 4.798 4.120 0.003 0.000 0.291 55 V C -0.670 175.529 176.094 0.175 0.000 1.020 55 V CA -0.647 61.789 62.300 0.226 0.000 0.848 55 V CB 1.349 33.314 31.823 0.236 0.000 0.990 55 V HN 0.636 nan 8.190 nan 0.000 0.430 56 L N 6.706 128.028 121.223 0.166 0.000 2.295 56 L HA 0.822 5.164 4.340 0.003 0.000 0.285 56 L C -0.013 176.928 176.870 0.118 0.000 1.035 56 L CA -0.468 54.437 54.840 0.107 0.000 0.806 56 L CB 1.675 43.774 42.059 0.066 0.000 1.214 56 L HN 0.908 nan 8.230 nan 0.000 0.426 57 M N 1.240 120.893 119.600 0.088 0.000 2.520 57 M HA 0.699 5.181 4.480 0.003 0.000 0.283 57 M C -0.457 175.865 176.300 0.036 0.000 1.237 57 M CA -0.626 54.717 55.300 0.071 0.000 0.885 57 M CB 2.010 34.693 32.600 0.139 0.000 1.727 57 M HN 0.447 nan 8.290 nan 0.000 0.468 58 G N 1.065 109.864 108.800 -0.000 0.000 2.539 58 G HA2 0.251 4.213 3.960 0.003 0.000 0.258 58 G HA3 0.251 4.213 3.960 0.003 0.000 0.258 58 G C 0.407 175.335 174.900 0.048 0.000 1.202 58 G CA -0.537 44.560 45.100 -0.004 0.000 0.851 58 G HN 0.921 nan 8.290 nan 0.000 0.556 59 R N 0.345 120.866 120.500 0.036 0.000 2.105 59 R HA -0.084 4.258 4.340 0.003 0.000 0.239 59 R C 2.129 178.509 176.300 0.132 0.000 1.135 59 R CA 1.218 57.366 56.100 0.081 0.000 0.967 59 R CB -0.189 30.129 30.300 0.030 0.000 0.861 59 R HN 0.426 nan 8.270 nan 0.000 0.442 60 K N -0.346 120.090 120.400 0.060 0.000 2.057 60 K HA -0.062 4.260 4.320 0.003 0.000 0.207 60 K C 2.042 178.660 176.600 0.031 0.000 1.049 60 K CA 1.738 58.046 56.287 0.035 0.000 0.931 60 K CB -0.455 32.042 32.500 -0.006 0.000 0.714 60 K HN 0.214 nan 8.250 nan 0.000 0.440 61 T N 0.863 115.433 114.554 0.027 0.000 2.777 61 T HA -0.146 4.206 4.350 0.003 0.000 0.266 61 T C 1.323 176.063 174.700 0.066 0.000 1.040 61 T CA 0.912 63.014 62.100 0.004 0.000 1.141 61 T CB -0.241 68.611 68.868 -0.027 0.000 0.868 61 T HN 0.454 nan 8.240 nan 0.000 0.444 62 W N 2.374 123.651 121.300 -0.038 0.000 2.342 62 W HA -0.162 4.499 4.660 0.003 0.000 0.297 62 W C 1.501 178.010 176.519 -0.016 0.000 1.213 62 W CA 1.396 58.732 57.345 -0.016 0.000 1.251 62 W CB -0.126 29.330 29.460 -0.006 0.000 1.136 62 W HN 0.440 nan 8.180 nan 0.000 0.526 63 E N -0.269 119.953 120.200 0.038 0.000 2.158 63 E HA -0.155 4.197 4.350 0.003 0.000 0.191 63 E C 2.185 178.711 176.600 -0.124 0.000 0.982 63 E CA 1.102 57.455 56.400 -0.078 0.000 0.823 63 E CB -0.433 29.291 29.700 0.039 0.000 0.766 63 E HN -0.009 nan 8.360 nan 0.000 0.468 64 S N 0.292 115.938 115.700 -0.090 0.000 2.555 64 S HA 0.010 4.482 4.470 0.003 0.000 0.230 64 S C 0.715 175.243 174.600 -0.119 0.000 0.978 64 S CA 0.090 58.231 58.200 -0.099 0.000 0.934 64 S CB -0.101 63.043 63.200 -0.093 0.000 0.766 64 S HN 0.071 nan 8.310 nan 0.000 0.533 65 I N 2.433 122.906 120.570 -0.162 0.000 2.353 65 I HA 0.333 4.505 4.170 0.003 0.000 0.293 65 I C -2.373 173.658 176.117 -0.142 0.000 0.992 65 I CA -2.807 58.407 61.300 -0.144 0.000 1.268 65 I CB 1.408 39.303 38.000 -0.176 0.000 1.387 65 I HN -0.020 nan 8.210 nan 0.000 0.478 66 P HA 0.044 nan 4.420 nan 0.000 0.265 66 P C 0.797 178.005 177.300 -0.153 0.000 1.193 66 P CA 0.044 63.123 63.100 -0.036 0.000 0.765 66 P CB 0.618 32.399 31.700 0.134 0.000 0.823 67 L N 2.635 123.731 121.223 -0.211 0.000 2.079 67 L HA -0.275 4.067 4.340 0.003 0.000 0.210 67 L C 2.402 179.116 176.870 -0.260 0.000 1.081 67 L CA 1.706 56.408 54.840 -0.231 0.000 0.752 67 L CB -0.743 41.209 42.059 -0.178 0.000 0.896 67 L HN 0.530 nan 8.230 nan 0.000 0.433 68 Q N -0.914 118.648 119.800 -0.397 0.000 2.297 68 Q HA -0.190 4.152 4.340 0.003 0.000 0.208 68 Q C 1.210 176.853 176.000 -0.594 0.000 0.981 68 Q CA 1.590 57.058 55.803 -0.558 0.000 0.876 68 Q CB -0.281 27.969 28.738 -0.814 0.000 0.921 68 Q HN 0.427 nan 8.270 nan 0.000 0.446 69 F N 0.086 119.990 119.950 -0.076 0.000 2.682 69 F HA 0.394 4.923 4.527 0.004 0.000 0.308 69 F C 0.503 176.257 175.800 -0.078 0.000 1.093 69 F CA -0.499 57.467 58.000 -0.056 0.000 1.244 69 F CB 0.587 39.559 39.000 -0.046 0.000 1.052 69 F HN -0.157 nan 8.300 nan 0.000 0.573 70 R N 1.798 122.271 120.500 -0.045 0.000 2.562 70 R HA 0.401 4.743 4.340 0.003 0.000 0.298 70 R C -2.492 173.777 176.300 -0.053 0.000 0.961 70 R CA -1.661 54.352 56.100 -0.145 0.000 0.881 70 R CB 1.597 31.596 30.300 -0.501 0.000 1.159 70 R HN -0.115 nan 8.270 nan 0.000 0.450 71 P HA 0.137 nan 4.420 nan 0.000 0.276 71 P C -0.407 176.987 177.300 0.156 0.000 1.252 71 P CA -0.484 62.733 63.100 0.194 0.000 0.802 71 P CB 0.818 32.732 31.700 0.357 0.000 1.035 72 L N 1.227 122.570 121.223 0.199 0.000 2.654 72 L HA 0.039 4.381 4.340 0.003 0.000 0.271 72 L C 1.173 178.117 176.870 0.125 0.000 1.169 72 L CA 0.320 55.262 54.840 0.170 0.000 0.947 72 L CB -0.695 41.485 42.059 0.202 0.000 1.232 72 L HN 0.298 nan 8.230 nan 0.000 0.486 73 K N 2.469 122.929 120.400 0.100 0.000 2.295 73 K HA 0.263 4.585 4.320 0.003 0.000 0.270 73 K C 1.168 177.791 176.600 0.038 0.000 1.011 73 K CA 0.357 56.684 56.287 0.067 0.000 0.953 73 K CB 0.559 33.096 32.500 0.061 0.000 0.956 73 K HN 0.816 nan 8.250 nan 0.000 0.477 74 G N 1.680 110.493 108.800 0.022 0.000 2.168 74 G HA2 -0.315 3.647 3.960 0.003 0.000 0.263 74 G HA3 -0.315 3.647 3.960 0.003 0.000 0.263 74 G C -0.168 174.726 174.900 -0.010 0.000 0.977 74 G CA 0.340 45.437 45.100 -0.005 0.000 0.659 74 G HN 0.577 nan 8.290 nan 0.000 0.533 75 R N -1.139 119.371 120.500 0.016 0.000 2.740 75 R HA 0.639 4.981 4.340 0.003 0.000 0.273 75 R C -0.150 176.176 176.300 0.044 0.000 0.998 75 R CA -1.023 55.089 56.100 0.020 0.000 0.900 75 R CB 1.478 31.796 30.300 0.031 0.000 1.223 75 R HN 0.146 nan 8.270 nan 0.000 0.466 76 I N 2.234 122.816 120.570 0.020 0.000 2.396 76 I HA 0.112 4.284 4.170 0.003 0.000 0.289 76 I C -0.103 176.078 176.117 0.107 0.000 1.056 76 I CA 0.140 61.469 61.300 0.048 0.000 1.365 76 I CB 0.495 38.445 38.000 -0.084 0.000 1.407 76 I HN 0.398 nan 8.210 nan 0.000 0.509 77 N N 5.927 124.713 118.700 0.143 0.000 2.430 77 N HA 0.543 5.285 4.740 0.003 0.000 0.292 77 N C -1.192 174.387 175.510 0.115 0.000 1.051 77 N CA -0.602 52.534 53.050 0.143 0.000 0.917 77 N CB 2.608 41.204 38.487 0.183 0.000 1.164 77 N HN 0.189 nan 8.380 nan 0.000 0.484 78 V N 2.262 122.221 119.914 0.074 0.000 2.612 78 V HA 0.243 4.365 4.120 0.003 0.000 0.301 78 V C -0.237 175.832 176.094 -0.042 0.000 1.059 78 V CA -0.817 61.504 62.300 0.036 0.000 0.886 78 V CB 1.914 33.768 31.823 0.051 0.000 1.007 78 V HN 0.334 nan 8.190 nan 0.000 0.426 79 V N 5.502 125.323 119.914 -0.155 0.000 2.427 79 V HA 0.475 4.597 4.120 0.003 0.000 0.286 79 V C -0.014 176.018 176.094 -0.102 0.000 1.034 79 V CA -0.602 61.591 62.300 -0.179 0.000 0.893 79 V CB 1.748 33.311 31.823 -0.433 0.000 0.982 79 V HN 0.593 nan 8.190 nan 0.000 0.452 80 I N 4.080 124.619 120.570 -0.051 0.000 2.325 80 I HA 0.439 4.611 4.170 0.003 0.000 0.291 80 I C 0.320 176.415 176.117 -0.035 0.000 1.019 80 I CA 0.466 61.749 61.300 -0.028 0.000 1.302 80 I CB 0.881 38.879 38.000 -0.003 0.000 1.401 80 I HN 0.731 nan 8.210 nan 0.000 0.485 81 T N 5.974 120.504 114.554 -0.040 0.000 3.172 81 T HA 0.304 4.656 4.350 0.003 0.000 0.320 81 T C 0.586 175.264 174.700 -0.037 0.000 1.085 81 T CA -0.604 61.474 62.100 -0.037 0.000 1.052 81 T CB 1.194 70.032 68.868 -0.051 0.000 1.107 81 T HN 0.759 nan 8.240 nan 0.000 0.458 82 R N 3.655 124.140 120.500 -0.024 0.000 2.161 82 R HA 0.249 4.591 4.340 0.003 0.000 0.213 82 R C 0.024 176.304 176.300 -0.034 0.000 1.055 82 R CA 0.689 56.775 56.100 -0.023 0.000 0.996 82 R CB 0.236 30.532 30.300 -0.006 0.000 0.901 82 R HN 0.398 nan 8.270 nan 0.000 0.456 83 N N 1.566 120.248 118.700 -0.029 0.000 2.707 83 N HA 0.049 4.792 4.740 0.003 0.000 0.235 83 N C -1.003 174.486 175.510 -0.034 0.000 1.028 83 N CA -0.077 52.955 53.050 -0.029 0.000 0.906 83 N CB 1.565 40.041 38.487 -0.018 0.000 1.131 83 N HN 0.197 nan 8.380 nan 0.000 0.509 84 E N 0.084 120.257 120.200 -0.045 0.000 2.445 84 E HA -0.121 4.231 4.350 0.003 0.000 0.204 84 E C 1.404 177.980 176.600 -0.041 0.000 1.194 84 E CA 0.011 56.380 56.400 -0.051 0.000 0.950 84 E CB 0.002 29.666 29.700 -0.060 0.000 0.976 84 E HN 0.562 nan 8.360 nan 0.000 0.519 85 S N 0.826 116.507 115.700 -0.032 0.000 2.456 85 S HA -0.218 4.254 4.470 0.003 0.000 0.232 85 S C 0.646 175.230 174.600 -0.026 0.000 1.046 85 S CA 1.301 59.487 58.200 -0.024 0.000 1.175 85 S CB -0.431 62.759 63.200 -0.017 0.000 1.129 85 S HN 0.291 nan 8.310 nan 0.000 0.420 86 L N -2.768 118.439 121.223 -0.027 0.000 2.700 86 L HA 0.730 5.072 4.340 0.003 0.000 0.255 86 L C -1.368 175.484 176.870 -0.029 0.000 0.933 86 L CA -0.812 54.011 54.840 -0.028 0.000 0.920 86 L CB 0.923 42.974 42.059 -0.014 0.000 1.472 86 L HN 0.104 nan 8.230 nan 0.000 0.426 87 D N 1.539 121.911 120.400 -0.046 0.000 2.574 87 D HA 0.758 5.400 4.640 0.003 0.000 0.210 87 D C -1.022 175.269 176.300 -0.015 0.000 1.277 87 D CA -0.018 53.943 54.000 -0.066 0.000 1.121 87 D CB 0.977 41.678 40.800 -0.165 0.000 1.192 87 D HN 0.484 nan 8.370 nan 0.000 0.602 88 L N 0.083 121.286 121.223 -0.033 0.000 5.492 88 L HA 0.233 4.575 4.340 0.003 0.000 0.237 88 L C -0.758 176.195 176.870 0.138 0.000 1.201 88 L CA 0.134 55.003 54.840 0.049 0.000 0.982 88 L CB -0.016 42.099 42.059 0.092 0.000 1.589 88 L HN 0.659 nan 8.230 nan 0.000 0.416 89 G N 2.527 111.349 108.800 0.036 0.000 5.072 89 G HA2 0.130 4.092 3.960 0.003 0.000 0.208 89 G HA3 0.130 4.092 3.960 0.003 0.000 0.208 89 G C 0.215 175.127 174.900 0.020 0.000 0.804 89 G CA -0.316 44.835 45.100 0.085 0.000 0.619 89 G HN 0.610 nan 8.290 nan 0.000 0.427 90 N N 0.642 119.388 118.700 0.077 0.000 2.750 90 N HA -0.211 4.531 4.740 0.003 0.000 0.307 90 N C 1.577 177.069 175.510 -0.029 0.000 1.174 90 N CA 1.221 54.290 53.050 0.032 0.000 0.751 90 N CB 0.042 38.566 38.487 0.061 0.000 1.005 90 N HN 1.360 nan 8.380 nan 0.000 0.570 91 G N 1.649 110.409 108.800 -0.066 0.000 2.186 91 G HA2 -0.335 3.627 3.960 0.003 0.000 0.266 91 G HA3 -0.335 3.627 3.960 0.003 0.000 0.266 91 G C 0.318 175.062 174.900 -0.260 0.000 0.982 91 G CA 0.308 45.333 45.100 -0.125 0.000 0.670 91 G HN 0.573 nan 8.290 nan 0.000 0.533 92 I N 2.575 123.021 120.570 -0.208 0.000 2.587 92 I HA 0.156 4.328 4.170 0.003 0.000 0.284 92 I C 1.187 177.137 176.117 -0.278 0.000 1.134 92 I CA -0.648 60.487 61.300 -0.274 0.000 1.410 92 I CB 0.221 38.049 38.000 -0.286 0.000 1.392 92 I HN 0.156 nan 8.210 nan 0.000 0.545 93 H N 4.210 123.232 119.070 -0.080 0.000 2.897 93 H HA 0.138 4.696 4.556 0.003 0.000 0.347 93 H C 0.244 175.495 175.328 -0.128 0.000 1.068 93 H CA 0.118 56.126 56.048 -0.067 0.000 1.426 93 H CB 0.889 30.646 29.762 -0.009 0.000 1.410 93 H HN 0.491 nan 8.280 nan 0.000 0.597 94 S N 0.759 116.473 115.700 0.024 0.000 2.521 94 S HA 0.698 5.170 4.470 0.003 0.000 0.295 94 S C -1.058 173.529 174.600 -0.023 0.000 1.098 94 S CA -0.410 57.759 58.200 -0.053 0.000 0.999 94 S CB 0.933 64.084 63.200 -0.082 0.000 1.034 94 S HN 0.879 nan 8.310 nan 0.000 0.483 95 A N 3.490 126.290 122.820 -0.033 0.000 2.549 95 A HA 0.621 4.944 4.320 0.003 0.000 0.297 95 A C 0.168 177.737 177.584 -0.025 0.000 1.061 95 A CA -0.835 51.195 52.037 -0.012 0.000 0.690 95 A CB 1.215 20.231 19.000 0.027 0.000 1.287 95 A HN 0.912 nan 8.150 nan 0.000 0.402 96 K N 0.200 120.565 120.400 -0.058 0.000 2.444 96 K HA 0.283 4.605 4.320 0.003 0.000 0.193 96 K C 0.413 177.032 176.600 0.032 0.000 1.024 96 K CA 0.879 57.126 56.287 -0.066 0.000 1.077 96 K CB -0.020 32.375 32.500 -0.175 0.000 0.833 96 K HN 0.959 nan 8.250 nan 0.000 0.517 97 S N -0.886 114.888 115.700 0.123 0.000 2.636 97 S HA 0.153 4.625 4.470 0.003 0.000 0.266 97 S C 0.165 174.842 174.600 0.128 0.000 1.147 97 S CA -0.970 57.325 58.200 0.160 0.000 0.815 97 S CB 0.758 64.126 63.200 0.281 0.000 1.119 97 S HN 0.004 nan 8.310 nan 0.000 0.470 98 L N 1.418 122.700 121.223 0.098 0.000 2.017 98 L HA 0.101 4.443 4.340 0.003 0.000 0.208 98 L C 1.944 178.842 176.870 0.048 0.000 1.073 98 L CA 2.230 57.104 54.840 0.056 0.000 0.745 98 L CB -0.984 41.114 42.059 0.066 0.000 0.894 98 L HN 0.841 nan 8.230 nan 0.000 0.432 99 D N -1.830 118.618 120.400 0.079 0.000 2.149 99 D HA -0.167 4.475 4.640 0.003 0.000 0.201 99 D C 2.034 178.318 176.300 -0.027 0.000 0.972 99 D CA 0.959 54.985 54.000 0.044 0.000 0.835 99 D CB -0.119 40.692 40.800 0.019 0.000 0.966 99 D HN 0.470 nan 8.370 nan 0.000 0.476 100 H N 0.670 119.765 119.070 0.041 0.000 2.421 100 H HA -0.018 4.540 4.556 0.004 0.000 0.298 100 H C 2.031 177.354 175.328 -0.008 0.000 1.087 100 H CA 1.225 57.285 56.048 0.020 0.000 1.330 100 H CB 0.070 29.840 29.762 0.013 0.000 1.388 100 H HN 0.094 nan 8.280 nan 0.000 0.526 101 A N 0.965 123.836 122.820 0.085 0.000 1.898 101 A HA -0.074 4.248 4.320 0.003 0.000 0.216 101 A C 2.718 180.250 177.584 -0.087 0.000 1.181 101 A CA 0.739 52.775 52.037 -0.002 0.000 0.620 101 A CB -0.727 18.264 19.000 -0.015 0.000 0.819 101 A HN 0.252 nan 8.150 nan 0.000 0.442 102 L N -0.083 121.083 121.223 -0.095 0.000 2.017 102 L HA -0.255 4.087 4.340 0.003 0.000 0.208 102 L C 2.731 179.469 176.870 -0.220 0.000 1.073 102 L CA 1.999 56.702 54.840 -0.228 0.000 0.745 102 L CB -0.852 41.181 42.059 -0.042 0.000 0.894 102 L HN 0.682 nan 8.230 nan 0.000 0.432 103 E N 0.417 120.634 120.200 0.028 0.000 2.077 103 E HA -0.282 4.070 4.350 0.003 0.000 0.193 103 E C 2.171 178.802 176.600 0.052 0.000 0.989 103 E CA 1.305 57.779 56.400 0.124 0.000 0.800 103 E CB -0.590 29.164 29.700 0.090 0.000 0.746 103 E HN 0.290 nan 8.360 nan 0.000 0.452 104 L N 0.967 122.186 121.223 -0.006 0.000 2.046 104 L HA -0.101 4.241 4.340 0.003 0.000 0.208 104 L C 2.203 179.017 176.870 -0.094 0.000 1.077 104 L CA 1.561 56.378 54.840 -0.038 0.000 0.747 104 L CB -0.294 41.737 42.059 -0.047 0.000 0.896 104 L HN 0.203 nan 8.230 nan 0.000 0.432 105 L N -1.879 119.245 121.223 -0.165 0.000 2.017 105 L HA -0.239 4.104 4.340 0.003 0.000 0.208 105 L C 2.420 179.284 176.870 -0.011 0.000 1.073 105 L CA 1.187 55.950 54.840 -0.129 0.000 0.745 105 L CB -0.792 41.070 42.059 -0.329 0.000 0.894 105 L HN 0.241 nan 8.230 nan 0.000 0.432 106 Y N -0.406 119.925 120.300 0.051 0.000 2.483 106 Y HA -0.186 4.366 4.550 0.003 0.000 0.291 106 Y C 2.688 178.605 175.900 0.028 0.000 1.143 106 Y CA 0.966 59.093 58.100 0.045 0.000 1.289 106 Y CB -0.533 37.941 38.460 0.023 0.000 0.983 106 Y HN 0.151 nan 8.280 nan 0.000 0.556 107 R N -0.945 119.633 120.500 0.129 0.000 2.206 107 R HA -0.006 4.336 4.340 0.003 0.000 0.198 107 R C 1.405 177.686 176.300 -0.032 0.000 0.986 107 R CA 1.192 57.322 56.100 0.051 0.000 1.029 107 R CB 0.068 30.388 30.300 0.034 0.000 0.966 107 R HN 0.116 nan 8.270 nan 0.000 0.487 108 T N -0.515 113.978 114.554 -0.102 0.000 3.054 108 T HA 0.044 4.396 4.350 0.003 0.000 0.259 108 T C -0.347 174.018 174.700 -0.558 0.000 1.092 108 T CA 0.779 62.674 62.100 -0.341 0.000 1.121 108 T CB 0.072 68.648 68.868 -0.487 0.000 0.912 108 T HN 0.171 nan 8.240 nan 0.000 0.489 109 Y N 1.328 121.622 120.300 -0.010 0.000 2.562 109 Y HA 0.591 5.143 4.550 0.004 0.000 0.363 109 Y C 0.922 176.850 175.900 0.047 0.000 0.991 109 Y CA -1.278 56.830 58.100 0.013 0.000 1.121 109 Y CB 0.475 38.931 38.460 -0.006 0.000 1.159 109 Y HN 0.108 nan 8.280 nan 0.000 0.651 110 G N 0.211 109.080 108.800 0.115 0.000 2.630 110 G HA2 0.214 4.176 3.960 0.003 0.000 0.223 110 G HA3 0.214 4.176 3.960 0.003 0.000 0.223 110 G C 1.048 175.996 174.900 0.080 0.000 1.434 110 G CA 0.044 45.205 45.100 0.100 0.000 1.057 110 G HN 0.383 nan 8.290 nan 0.000 0.570 111 S N -0.343 115.388 115.700 0.052 0.000 2.368 111 S HA -0.138 4.334 4.470 0.003 0.000 0.224 111 S C 1.843 176.462 174.600 0.031 0.000 1.029 111 S CA 1.749 59.972 58.200 0.039 0.000 0.988 111 S CB -0.465 62.750 63.200 0.024 0.000 0.838 111 S HN 0.778 nan 8.310 nan 0.000 0.462 112 E N 1.468 121.682 120.200 0.023 0.000 2.511 112 E HA 0.139 4.491 4.350 0.003 0.000 0.196 112 E C 0.571 177.181 176.600 0.018 0.000 1.066 112 E CA 0.298 56.706 56.400 0.015 0.000 0.871 112 E CB -0.115 29.588 29.700 0.005 0.000 0.863 112 E HN 0.331 nan 8.360 nan 0.000 0.520 113 S N 0.450 116.170 115.700 0.034 0.000 2.523 113 S HA 0.084 4.556 4.470 0.003 0.000 0.275 113 S C 0.828 175.468 174.600 0.066 0.000 1.281 113 S CA -0.255 57.974 58.200 0.048 0.000 1.050 113 S CB 1.384 64.638 63.200 0.090 0.000 0.937 113 S HN 0.275 nan 8.310 nan 0.000 0.492 114 S N 3.535 119.272 115.700 0.061 0.000 2.481 114 S HA 0.084 4.556 4.470 0.003 0.000 0.231 114 S C 0.265 174.914 174.600 0.082 0.000 0.996 114 S CA 0.236 58.471 58.200 0.057 0.000 0.942 114 S CB -0.020 63.206 63.200 0.044 0.000 0.768 114 S HN 0.555 nan 8.310 nan 0.000 0.520 115 V N 3.342 123.340 119.914 0.140 0.000 2.378 115 V HA 0.492 4.614 4.120 0.003 0.000 0.288 115 V C -0.670 175.532 176.094 0.179 0.000 1.016 115 V CA -0.819 61.579 62.300 0.163 0.000 0.840 115 V CB 1.632 33.607 31.823 0.253 0.000 0.994 115 V HN 0.256 nan 8.190 nan 0.000 0.431 116 Q N 3.596 123.440 119.800 0.075 0.000 2.235 116 Q HA 0.605 4.948 4.340 0.003 0.000 0.256 116 Q C -0.457 175.522 176.000 -0.035 0.000 0.951 116 Q CA -0.609 55.225 55.803 0.051 0.000 0.890 116 Q CB 2.844 31.607 28.738 0.042 0.000 1.279 116 Q HN 0.637 nan 8.270 nan 0.000 0.444 117 I N 1.434 121.977 120.570 -0.045 0.000 2.428 117 I HA 0.114 4.287 4.170 0.003 0.000 0.289 117 I C 1.516 177.601 176.117 -0.054 0.000 1.019 117 I CA -0.014 61.224 61.300 -0.103 0.000 1.351 117 I CB 0.676 38.610 38.000 -0.110 0.000 1.412 117 I HN 0.655 nan 8.210 nan 0.000 0.513 118 N N 5.065 123.720 118.700 -0.075 0.000 2.660 118 N HA 0.227 4.969 4.740 0.003 0.000 0.231 118 N C 0.235 175.694 175.510 -0.084 0.000 1.022 118 N CA -0.123 52.885 53.050 -0.069 0.000 1.178 118 N CB 0.701 39.136 38.487 -0.087 0.000 1.536 118 N HN 0.491 nan 8.380 nan 0.000 0.582 119 R N 0.546 120.980 120.500 -0.111 0.000 2.740 119 R HA 0.502 4.844 4.340 0.003 0.000 0.282 119 R C -0.940 175.200 176.300 -0.267 0.000 0.969 119 R CA -0.715 55.256 56.100 -0.216 0.000 0.918 119 R CB 2.314 32.414 30.300 -0.333 0.000 1.175 119 R HN 0.264 nan 8.270 nan 0.000 0.464 120 I N 3.270 123.637 120.570 -0.337 0.000 2.355 120 I HA 0.325 4.498 4.170 0.003 0.000 0.288 120 I C -0.644 175.269 176.117 -0.339 0.000 0.999 120 I CA -0.389 60.770 61.300 -0.235 0.000 1.163 120 I CB 0.794 38.708 38.000 -0.143 0.000 1.316 120 I HN 0.425 nan 8.210 nan 0.000 0.454 121 F N 4.990 124.978 119.950 0.064 0.000 2.470 121 F HA 0.543 5.071 4.527 0.001 0.000 0.329 121 F C 0.317 176.184 175.800 0.113 0.000 1.072 121 F CA -0.904 57.158 58.000 0.105 0.000 0.989 121 F CB 1.893 40.956 39.000 0.104 0.000 1.193 121 F HN -0.003 nan 8.300 nan 0.000 0.481 122 V N 4.156 124.287 119.914 0.361 0.000 2.378 122 V HA 0.304 4.426 4.120 0.003 0.000 0.288 122 V C 0.480 176.813 176.094 0.399 0.000 1.016 122 V CA -0.400 62.077 62.300 0.296 0.000 0.840 122 V CB 1.295 33.277 31.823 0.265 0.000 0.994 122 V HN 0.795 nan 8.190 nan 0.000 0.431 123 I N 1.639 122.400 120.570 0.319 0.000 4.456 123 I HA 0.631 4.803 4.170 0.003 0.000 0.329 123 I C 0.714 176.891 176.117 0.100 0.000 1.313 123 I CA 0.057 61.558 61.300 0.335 0.000 1.205 123 I CB 1.050 39.301 38.000 0.419 0.000 1.179 123 I HN 0.597 nan 8.210 nan 0.000 0.419 124 G N 0.872 109.634 108.800 -0.064 0.000 2.566 124 G HA2 0.584 4.546 3.960 0.003 0.000 0.311 124 G HA3 0.584 4.546 3.960 0.003 0.000 0.311 124 G C -0.168 174.490 174.900 -0.404 0.000 1.322 124 G CA -0.391 44.578 45.100 -0.217 0.000 0.969 124 G HN 0.677 nan 8.290 nan 0.000 0.490 125 G N -0.442 108.081 108.800 -0.461 0.000 2.777 125 G HA2 0.343 4.306 3.960 0.003 0.000 0.686 125 G HA3 0.343 4.306 3.960 0.003 0.000 0.686 125 G C 0.853 175.455 174.900 -0.497 0.000 1.177 125 G CA 0.071 44.947 45.100 -0.374 0.000 0.775 125 G HN 1.840 nan 8.290 nan 0.000 0.613 126 A N 0.987 123.709 122.820 -0.162 0.000 1.970 126 A HA 0.076 4.398 4.320 0.003 0.000 0.216 126 A C 2.191 179.775 177.584 0.000 0.000 1.170 126 A CA 2.208 54.269 52.037 0.039 0.000 0.645 126 A CB -0.226 18.825 19.000 0.084 0.000 0.816 126 A HN 0.845 nan 8.150 nan 0.000 0.447 127 Q N -0.695 119.079 119.800 -0.043 0.000 2.079 127 Q HA -0.056 4.286 4.340 0.003 0.000 0.200 127 Q C 2.055 178.042 176.000 -0.022 0.000 0.974 127 Q CA 1.142 56.931 55.803 -0.023 0.000 0.840 127 Q CB -0.151 28.573 28.738 -0.022 0.000 0.898 127 Q HN 0.686 nan 8.270 nan 0.000 0.430 128 L N -0.282 120.902 121.223 -0.065 0.000 2.093 128 L HA -0.200 4.142 4.340 0.003 0.000 0.208 128 L C 2.039 178.938 176.870 0.047 0.000 1.085 128 L CA 1.025 55.844 54.840 -0.034 0.000 0.755 128 L CB -0.233 41.774 42.059 -0.086 0.000 0.904 128 L HN 0.330 nan 8.230 nan 0.000 0.435 129 Y N 0.419 120.703 120.300 -0.025 0.000 2.165 129 Y HA -0.322 4.230 4.550 0.004 0.000 0.286 129 Y C 2.657 178.449 175.900 -0.181 0.000 1.155 129 Y CA 1.331 59.376 58.100 -0.091 0.000 1.164 129 Y CB -0.713 37.650 38.460 -0.162 0.000 0.978 129 Y HN 0.178 nan 8.280 nan 0.000 0.513 130 K N -0.016 120.386 120.400 0.003 0.000 2.032 130 K HA -0.188 4.134 4.320 0.003 0.000 0.209 130 K C 2.297 178.895 176.600 -0.002 0.000 1.048 130 K CA 1.323 57.576 56.287 -0.056 0.000 0.927 130 K CB -0.252 32.227 32.500 -0.035 0.000 0.712 130 K HN 0.219 nan 8.250 nan 0.000 0.441 131 A N 0.985 123.827 122.820 0.037 0.000 1.902 131 A HA -0.114 4.208 4.320 0.003 0.000 0.217 131 A C 2.321 179.970 177.584 0.109 0.000 1.181 131 A CA 1.916 53.995 52.037 0.070 0.000 0.623 131 A CB -0.825 18.219 19.000 0.073 0.000 0.818 131 A HN 0.497 nan 8.150 nan 0.000 0.443 132 A N -0.877 122.008 122.820 0.108 0.000 1.877 132 A HA -0.138 4.184 4.320 0.003 0.000 0.216 132 A C 2.128 179.792 177.584 0.134 0.000 1.186 132 A CA 2.015 54.130 52.037 0.131 0.000 0.620 132 A CB -0.497 18.593 19.000 0.151 0.000 0.822 132 A HN 0.412 nan 8.150 nan 0.000 0.443 133 M N 0.001 119.636 119.600 0.058 0.000 2.279 133 M HA -0.108 4.374 4.480 0.003 0.000 0.264 133 M C 0.738 177.081 176.300 0.072 0.000 1.062 133 M CA 1.208 56.527 55.300 0.032 0.000 1.099 133 M CB -1.253 31.272 32.600 -0.125 0.000 1.394 133 M HN 0.318 nan 8.290 nan 0.000 0.426 134 D N -1.662 118.783 120.400 0.074 0.000 2.348 134 D HA -0.004 4.638 4.640 0.003 0.000 0.211 134 D C 0.504 176.856 176.300 0.087 0.000 0.998 134 D CA 0.325 54.368 54.000 0.072 0.000 0.873 134 D CB -0.299 40.532 40.800 0.052 0.000 0.925 134 D HN 0.381 nan 8.370 nan 0.000 0.524 135 H N 1.526 120.627 119.070 0.051 0.000 2.803 135 H HA 0.078 4.636 4.556 0.003 0.000 0.330 135 H C -1.303 174.057 175.328 0.053 0.000 1.057 135 H CA -1.152 54.926 56.048 0.051 0.000 1.458 135 H CB 1.439 31.234 29.762 0.056 0.000 1.470 135 H HN -0.151 nan 8.280 nan 0.000 0.560 136 P HA -0.104 nan 4.420 nan 0.000 0.234 136 P C 0.232 177.605 177.300 0.121 0.000 1.167 136 P CA 1.008 64.097 63.100 -0.018 0.000 0.763 136 P CB 0.404 32.041 31.700 -0.104 0.000 0.835 137 K N -0.807 119.826 120.400 0.389 0.000 2.358 137 K HA 0.152 4.474 4.320 0.003 0.000 0.197 137 K C 0.698 177.410 176.600 0.186 0.000 1.025 137 K CA -0.390 56.067 56.287 0.283 0.000 1.104 137 K CB 0.252 32.941 32.500 0.314 0.000 0.855 137 K HN 0.160 nan 8.250 nan 0.000 0.531 138 L N 3.913 125.263 121.223 0.211 0.000 2.407 138 L HA 0.032 4.374 4.340 0.003 0.000 0.282 138 L C 0.122 177.098 176.870 0.176 0.000 1.110 138 L CA 1.018 55.962 54.840 0.173 0.000 0.863 138 L CB 0.263 42.446 42.059 0.208 0.000 1.207 138 L HN 0.193 nan 8.230 nan 0.000 0.454 139 D N 3.899 124.376 120.400 0.129 0.000 2.500 139 D HA 0.085 4.727 4.640 0.003 0.000 0.217 139 D C 0.496 176.882 176.300 0.143 0.000 1.159 139 D CA -0.144 53.889 54.000 0.054 0.000 0.828 139 D CB 0.555 41.346 40.800 -0.016 0.000 1.039 139 D HN 0.429 nan 8.370 nan 0.000 0.512 140 R N 0.280 120.893 120.500 0.188 0.000 2.604 140 R HA 0.623 4.965 4.340 0.003 0.000 0.281 140 R C -1.648 174.669 176.300 0.030 0.000 1.020 140 R CA -0.657 55.500 56.100 0.095 0.000 0.899 140 R CB 1.579 31.746 30.300 -0.221 0.000 1.205 140 R HN -0.061 nan 8.270 nan 0.000 0.450 141 I N 4.890 125.442 120.570 -0.029 0.000 2.410 141 I HA 0.310 4.482 4.170 0.003 0.000 0.286 141 I C -0.539 175.549 176.117 -0.049 0.000 1.009 141 I CA -0.930 60.239 61.300 -0.219 0.000 1.111 141 I CB 1.949 39.475 38.000 -0.790 0.000 1.262 141 I HN 0.423 nan 8.210 nan 0.000 0.443 142 M N 5.995 125.608 119.600 0.021 0.000 2.151 142 M HA 0.469 4.951 4.480 0.003 0.000 0.349 142 M C -0.034 176.357 176.300 0.151 0.000 1.284 142 M CA -0.498 54.898 55.300 0.160 0.000 1.173 142 M CB 0.464 33.197 32.600 0.221 0.000 1.469 142 M HN 0.566 nan 8.290 nan 0.000 0.439 143 A N 2.876 125.811 122.820 0.192 0.000 2.342 143 A HA 0.812 5.134 4.320 0.003 0.000 0.323 143 A C -0.165 177.522 177.584 0.172 0.000 1.125 143 A CA -0.526 51.588 52.037 0.127 0.000 0.785 143 A CB 0.841 19.919 19.000 0.131 0.000 1.221 143 A HN 0.626 nan 8.150 nan 0.000 0.463 144 T N 4.072 118.668 114.554 0.069 0.000 2.821 144 T HA 0.377 4.729 4.350 0.003 0.000 0.307 144 T C -0.061 174.500 174.700 -0.231 0.000 1.034 144 T CA -0.192 61.894 62.100 -0.022 0.000 0.953 144 T CB -0.095 68.748 68.868 -0.041 0.000 0.968 144 T HN 0.419 nan 8.240 nan 0.000 0.462 145 I N 4.449 124.851 120.570 -0.279 0.000 2.396 145 I HA 0.306 4.478 4.170 0.003 0.000 0.289 145 I C 0.417 176.108 176.117 -0.710 0.000 1.056 145 I CA -0.747 60.252 61.300 -0.502 0.000 1.365 145 I CB 0.246 37.924 38.000 -0.536 0.000 1.407 145 I HN 0.571 nan 8.210 nan 0.000 0.509 146 I N 7.116 127.258 120.570 -0.714 0.000 2.312 146 I HA 0.120 4.292 4.170 0.003 0.000 0.290 146 I C -0.444 175.308 176.117 -0.609 0.000 1.008 146 I CA -0.684 60.208 61.300 -0.680 0.000 1.226 146 I CB 0.623 38.101 38.000 -0.871 0.000 1.371 146 I HN 0.352 nan 8.210 nan 0.000 0.468 147 Y N 5.761 125.928 120.300 -0.221 0.000 2.851 147 Y HA 0.288 4.840 4.550 0.002 0.000 0.369 147 Y C 0.283 176.079 175.900 -0.174 0.000 1.226 147 Y CA -0.330 57.667 58.100 -0.172 0.000 1.949 147 Y CB -0.463 37.925 38.460 -0.119 0.000 2.059 147 Y HN 0.390 nan 8.280 nan 0.000 0.420 148 K N 0.680 120.986 120.400 -0.157 0.000 2.571 148 K HA 0.172 4.494 4.320 0.003 0.000 0.252 148 K C -1.503 174.998 176.600 -0.164 0.000 0.956 148 K CA -0.473 55.709 56.287 -0.174 0.000 0.822 148 K CB 0.952 33.214 32.500 -0.397 0.000 1.286 148 K HN -0.021 nan 8.250 nan 0.000 0.439 149 D N 4.798 125.163 120.400 -0.058 0.000 2.801 149 D HA 0.152 4.794 4.640 0.003 0.000 0.232 149 D C -0.153 176.167 176.300 0.034 0.000 1.128 149 D CA -0.155 53.844 54.000 -0.002 0.000 1.003 149 D CB -0.575 40.245 40.800 0.033 0.000 1.110 149 D HN 0.522 nan 8.370 nan 0.000 0.477 150 I N 1.392 121.961 120.570 -0.003 0.000 2.752 150 I HA -0.044 4.128 4.170 0.003 0.000 0.287 150 I C 1.272 177.486 176.117 0.161 0.000 1.188 150 I CA -0.082 61.262 61.300 0.073 0.000 1.427 150 I CB 0.483 38.526 38.000 0.071 0.000 1.365 150 I HN 0.257 nan 8.210 nan 0.000 0.585 151 H N 5.553 124.661 119.070 0.063 0.000 2.929 151 H HA 0.201 4.759 4.556 0.003 0.000 0.317 151 H C -0.989 174.337 175.328 -0.002 0.000 1.031 151 H CA -0.435 55.646 56.048 0.055 0.000 1.466 151 H CB 0.574 30.368 29.762 0.054 0.000 1.482 151 H HN 0.592 nan 8.280 nan 0.000 0.561 152 C N 4.148 123.404 119.300 -0.073 0.000 2.971 152 C HA 0.112 4.574 4.460 0.003 0.000 0.310 152 C C 0.616 175.387 174.990 -0.365 0.000 1.285 152 C CA -0.596 58.197 59.018 -0.374 0.000 1.593 152 C CB 1.781 29.218 27.740 -0.505 0.000 2.076 152 C HN 0.983 nan 8.230 nan 0.000 0.472 153 D N -0.505 119.674 120.400 -0.369 0.000 2.479 153 D HA 0.204 4.846 4.640 0.003 0.000 0.216 153 D C -0.117 176.126 176.300 -0.095 0.000 1.110 153 D CA 0.238 54.168 54.000 -0.116 0.000 0.841 153 D CB 0.116 40.857 40.800 -0.099 0.000 1.040 153 D HN 0.234 nan 8.370 nan 0.000 0.505 154 V N 0.705 120.407 119.914 -0.353 0.000 2.628 154 V HA 0.546 4.668 4.120 0.003 0.000 0.306 154 V C -1.066 174.752 176.094 -0.460 0.000 1.045 154 V CA -0.788 61.397 62.300 -0.193 0.000 0.905 154 V CB 1.671 33.428 31.823 -0.110 0.000 0.997 154 V HN -0.047 nan 8.190 nan 0.000 0.436 155 F N 2.153 122.169 119.950 0.110 0.000 2.593 155 F HA 0.566 5.095 4.527 0.003 0.000 0.320 155 F C -0.325 175.598 175.800 0.205 0.000 1.060 155 F CA -0.900 57.204 58.000 0.173 0.000 0.940 155 F CB 1.536 40.624 39.000 0.147 0.000 1.268 155 F HN 0.394 nan 8.300 nan 0.000 0.475 156 F N 5.096 125.240 119.950 0.325 0.000 2.484 156 F HA 0.265 4.794 4.527 0.004 0.000 0.360 156 F C -1.075 174.794 175.800 0.116 0.000 1.101 156 F CA -2.094 56.028 58.000 0.202 0.000 1.251 156 F CB 0.801 39.923 39.000 0.202 0.000 1.132 156 F HN 0.259 nan 8.300 nan 0.000 0.570 157 P HA -0.128 nan 4.420 nan 0.000 0.219 157 P C -0.194 176.937 177.300 -0.282 0.000 1.146 157 P CA 1.288 64.177 63.100 -0.353 0.000 0.808 157 P CB 0.612 32.079 31.700 -0.389 0.000 0.779 158 L N -0.763 120.272 121.223 -0.314 0.000 2.431 158 L HA 0.375 4.717 4.340 0.003 0.000 0.266 158 L C -0.356 176.383 176.870 -0.219 0.000 0.978 158 L CA -0.859 53.837 54.840 -0.238 0.000 0.822 158 L CB 2.340 44.177 42.059 -0.370 0.000 1.310 158 L HN -0.384 nan 8.230 nan 0.000 0.409 159 K N 5.466 125.604 120.400 -0.437 0.000 2.480 159 K HA 0.088 4.410 4.320 0.003 0.000 0.241 159 K C 0.691 177.103 176.600 -0.312 0.000 1.261 159 K CA -0.028 55.817 56.287 -0.736 0.000 1.193 159 K CB -0.327 31.838 32.500 -0.558 0.000 1.598 159 K HN 0.562 nan 8.250 nan 0.000 0.278 160 F N -0.281 119.391 119.950 -0.463 0.000 2.307 160 F HA -0.136 4.392 4.527 0.003 0.000 0.301 160 F C 1.216 176.777 175.800 -0.399 0.000 1.076 160 F CA 0.648 58.317 58.000 -0.552 0.000 1.383 160 F CB -0.283 38.011 39.000 -1.176 0.000 1.055 160 F HN 0.064 nan 8.300 nan 0.000 0.526 161 R N 0.229 120.210 120.500 -0.864 0.000 2.317 161 R HA 0.111 4.453 4.340 0.003 0.000 0.208 161 R C -0.460 175.816 176.300 -0.041 0.000 0.914 161 R CA 0.049 55.740 56.100 -0.682 0.000 1.060 161 R CB -0.433 29.372 30.300 -0.825 0.000 1.015 161 R HN 0.254 nan 8.270 nan 0.000 0.498 162 D N 0.884 121.328 120.400 0.073 0.000 2.312 162 D HA 0.043 4.685 4.640 0.003 0.000 0.248 162 D C 0.843 177.266 176.300 0.206 0.000 1.086 162 D CA -0.225 53.870 54.000 0.158 0.000 0.948 162 D CB 1.098 41.992 40.800 0.157 0.000 1.162 162 D HN -0.202 nan 8.370 nan 0.000 0.446 163 K N 1.103 121.594 120.400 0.153 0.000 2.034 163 K HA -0.266 4.056 4.320 0.003 0.000 0.214 163 K C 1.480 178.143 176.600 0.104 0.000 1.051 163 K CA 1.842 58.207 56.287 0.130 0.000 0.931 163 K CB 0.003 32.552 32.500 0.081 0.000 0.715 163 K HN 0.592 nan 8.250 nan 0.000 0.446 164 E N -1.211 119.016 120.200 0.045 0.000 2.233 164 E HA -0.220 4.132 4.350 0.003 0.000 0.199 164 E C 1.072 177.541 176.600 -0.217 0.000 1.004 164 E CA 1.461 57.794 56.400 -0.111 0.000 0.819 164 E CB -0.366 29.226 29.700 -0.181 0.000 0.738 164 E HN 0.538 nan 8.360 nan 0.000 0.478 165 W N 1.161 122.543 121.300 0.137 0.000 3.005 165 W HA 0.209 4.871 4.660 0.003 0.000 0.374 165 W C 1.846 178.529 176.519 0.273 0.000 1.076 165 W CA 0.204 57.682 57.345 0.222 0.000 1.794 165 W CB 0.680 30.319 29.460 0.298 0.000 1.113 165 W HN 0.117 nan 8.180 nan 0.000 0.584 166 S N -0.669 115.253 115.700 0.370 0.000 2.469 166 S HA -0.184 4.288 4.470 0.003 0.000 0.238 166 S C 1.817 176.578 174.600 0.268 0.000 0.998 166 S CA 1.439 59.844 58.200 0.343 0.000 0.957 166 S CB -0.598 62.748 63.200 0.243 0.000 0.764 166 S HN 0.181 nan 8.310 nan 0.000 0.514 167 S N 0.184 116.007 115.700 0.205 0.000 2.503 167 S HA 0.194 4.666 4.470 0.003 0.000 0.217 167 S C 1.487 176.172 174.600 0.142 0.000 0.999 167 S CA 0.357 58.638 58.200 0.135 0.000 0.914 167 S CB -0.171 63.069 63.200 0.066 0.000 0.782 167 S HN 0.369 nan 8.310 nan 0.000 0.520 168 V N -0.754 119.300 119.914 0.233 0.000 2.690 168 V HA 0.293 4.415 4.120 0.003 0.000 0.240 168 V C 0.305 176.384 176.094 -0.026 0.000 1.078 168 V CA 0.079 62.443 62.300 0.106 0.000 1.102 168 V CB -0.384 31.601 31.823 0.270 0.000 0.800 168 V HN 0.527 nan 8.190 nan 0.000 0.479 169 W N 1.525 123.050 121.300 0.375 0.000 2.391 169 W HA 0.573 5.234 4.660 0.002 0.000 0.311 169 W C 0.022 176.854 176.519 0.523 0.000 1.087 169 W CA -0.464 57.133 57.345 0.420 0.000 1.209 169 W CB 0.898 30.618 29.460 0.434 0.000 1.273 169 W HN -0.155 nan 8.180 nan 0.000 0.482 170 K N 2.852 123.629 120.400 0.628 0.000 2.316 170 K HA 0.345 4.668 4.320 0.003 0.000 0.251 170 K C -0.872 175.748 176.600 0.034 0.000 0.934 170 K CA -1.335 55.142 56.287 0.317 0.000 0.802 170 K CB 2.387 34.968 32.500 0.136 0.000 1.171 170 K HN 0.390 nan 8.250 nan 0.000 0.426 171 K N 2.801 122.883 120.400 -0.529 0.000 2.248 171 K HA 0.096 4.418 4.320 0.003 0.000 0.281 171 K C -0.237 176.115 176.600 -0.413 0.000 1.054 171 K CA -0.296 55.389 56.287 -1.002 0.000 0.903 171 K CB 0.743 32.398 32.500 -1.409 0.000 1.077 171 K HN 0.367 nan 8.250 nan 0.000 0.474 172 E N 2.987 123.014 120.200 -0.287 0.000 2.371 172 E HA 0.091 4.443 4.350 0.003 0.000 0.257 172 E C -0.396 176.142 176.600 -0.103 0.000 1.134 172 E CA -0.150 56.169 56.400 -0.135 0.000 0.919 172 E CB 0.748 30.399 29.700 -0.081 0.000 1.025 172 E HN 0.469 nan 8.360 nan 0.000 0.438 173 K N 0.506 120.874 120.400 -0.054 0.000 2.258 173 K HA 0.015 4.337 4.320 0.003 0.000 0.264 173 K C 1.091 177.680 176.600 -0.019 0.000 1.007 173 K CA -0.175 56.098 56.287 -0.023 0.000 0.941 173 K CB 0.400 32.894 32.500 -0.011 0.000 0.966 173 K HN 0.440 nan 8.250 nan 0.000 0.480 174 H N 1.268 120.248 119.070 -0.150 0.000 2.352 174 H HA -0.168 4.391 4.556 0.005 0.000 0.299 174 H C 1.902 177.148 175.328 -0.137 0.000 1.097 174 H CA 2.539 58.448 56.048 -0.232 0.000 1.311 174 H CB -0.015 29.330 29.762 -0.696 0.000 1.377 174 H HN 0.715 nan 8.280 nan 0.000 0.504 175 S N -0.229 115.406 115.700 -0.109 0.000 2.374 175 S HA -0.204 4.268 4.470 0.003 0.000 0.227 175 S C 1.846 176.390 174.600 -0.094 0.000 1.037 175 S CA 1.575 59.713 58.200 -0.103 0.000 1.024 175 S CB -0.295 62.889 63.200 -0.028 0.000 0.861 175 S HN 0.494 nan 8.310 nan 0.000 0.456 176 D N 1.348 121.717 120.400 -0.053 0.000 2.219 176 D HA 0.002 4.645 4.640 0.003 0.000 0.205 176 D C 1.914 178.224 176.300 0.016 0.000 0.970 176 D CA 0.914 54.911 54.000 -0.004 0.000 0.851 176 D CB -0.282 40.522 40.800 0.006 0.000 0.943 176 D HN 0.446 nan 8.370 nan 0.000 0.488 177 L N 1.094 122.283 121.223 -0.057 0.000 2.005 177 L HA -0.155 4.187 4.340 0.003 0.000 0.207 177 L C 2.161 179.015 176.870 -0.027 0.000 1.072 177 L CA 1.475 56.303 54.840 -0.019 0.000 0.744 177 L CB -0.126 41.889 42.059 -0.075 0.000 0.895 177 L HN -0.136 nan 8.230 nan 0.000 0.433 178 E N -0.694 119.376 120.200 -0.217 0.000 2.160 178 E HA -0.254 4.098 4.350 0.003 0.000 0.195 178 E C 2.231 178.778 176.600 -0.089 0.000 0.991 178 E CA 1.384 57.675 56.400 -0.181 0.000 0.810 178 E CB -0.084 29.472 29.700 -0.239 0.000 0.742 178 E HN 0.548 nan 8.360 nan 0.000 0.466 179 S N -0.242 115.438 115.700 -0.033 0.000 2.368 179 S HA -0.171 4.301 4.470 0.003 0.000 0.224 179 S C 1.596 176.234 174.600 0.062 0.000 1.029 179 S CA 0.980 59.185 58.200 0.009 0.000 0.988 179 S CB -0.248 62.972 63.200 0.034 0.000 0.838 179 S HN 0.514 nan 8.310 nan 0.000 0.462 180 W N 1.532 122.812 121.300 -0.033 0.000 2.409 180 W HA 0.005 4.665 4.660 0.000 0.000 0.299 180 W C 2.092 178.623 176.519 0.020 0.000 1.203 180 W CA 1.192 58.544 57.345 0.011 0.000 1.298 180 W CB -0.571 28.905 29.460 0.027 0.000 1.127 180 W HN 0.094 nan 8.180 nan 0.000 0.528 181 V N 0.661 120.670 119.914 0.158 0.000 2.295 181 V HA -0.099 4.023 4.120 0.003 0.000 0.246 181 V C 2.071 177.967 176.094 -0.330 0.000 1.049 181 V CA 2.439 64.713 62.300 -0.043 0.000 1.024 181 V CB -1.120 30.670 31.823 -0.055 0.000 0.648 181 V HN 0.570 nan 8.190 nan 0.000 0.447 182 G N -0.756 107.827 108.800 -0.363 0.000 2.481 182 G HA2 -0.170 3.793 3.960 0.003 0.000 0.200 182 G HA3 -0.170 3.793 3.960 0.003 0.000 0.200 182 G C 0.507 175.041 174.900 -0.610 0.000 1.012 182 G CA 0.632 45.396 45.100 -0.560 0.000 0.676 182 G HN 0.890 nan 8.290 nan 0.000 0.488 183 T N -1.446 112.751 114.554 -0.594 0.000 2.724 183 T HA 0.714 5.066 4.350 0.003 0.000 0.274 183 T C -0.182 174.397 174.700 -0.201 0.000 0.984 183 T CA 0.144 62.025 62.100 -0.365 0.000 1.024 183 T CB 2.425 71.063 68.868 -0.383 0.000 1.320 183 T HN 0.439 nan 8.240 nan 0.000 0.555 184 K N 0.182 120.514 120.400 -0.113 0.000 2.270 184 K HA 0.573 4.895 4.320 0.003 0.000 0.276 184 K C -1.242 175.363 176.600 0.008 0.000 1.023 184 K CA -0.406 55.861 56.287 -0.034 0.000 0.955 184 K CB 0.405 32.911 32.500 0.009 0.000 0.975 184 K HN 0.510 nan 8.250 nan 0.000 0.471 185 V N 6.094 126.063 119.914 0.091 0.000 2.709 185 V HA 0.349 4.471 4.120 0.003 0.000 0.308 185 V C -2.394 173.936 176.094 0.394 0.000 1.062 185 V CA -2.276 60.142 62.300 0.197 0.000 0.901 185 V CB 1.816 33.742 31.823 0.173 0.000 1.003 185 V HN 0.825 nan 8.190 nan 0.000 0.425 186 P HA 0.032 nan 4.420 nan 0.000 0.260 186 P C -0.627 176.846 177.300 0.288 0.000 1.185 186 P CA 0.641 63.931 63.100 0.316 0.000 0.763 186 P CB -0.040 31.880 31.700 0.366 0.000 0.776 187 H N 2.582 121.598 119.070 -0.089 0.000 2.479 187 H HA 0.518 5.077 4.556 0.006 0.000 0.335 187 H C 0.720 175.903 175.328 -0.243 0.000 1.142 187 H CA -0.203 55.571 56.048 -0.457 0.000 1.234 187 H CB 0.866 30.241 29.762 -0.645 0.000 1.503 187 H HN 0.695 nan 8.280 nan 0.000 0.510 188 G N 2.688 111.323 108.800 -0.275 0.000 2.698 188 G HA2 -0.218 3.744 3.960 0.003 0.000 0.225 188 G HA3 -0.218 3.744 3.960 0.003 0.000 0.225 188 G C -1.105 173.664 174.900 -0.218 0.000 1.345 188 G CA -0.626 44.282 45.100 -0.320 0.000 0.871 188 G HN 0.671 nan 8.290 nan 0.000 0.540 189 K N -0.387 119.887 120.400 -0.210 0.000 2.270 189 K HA 0.549 4.871 4.320 0.003 0.000 0.276 189 K C 0.204 176.615 176.600 -0.315 0.000 1.023 189 K CA 0.010 56.163 56.287 -0.222 0.000 0.955 189 K CB 0.825 33.233 32.500 -0.153 0.000 0.975 189 K HN 0.410 nan 8.250 nan 0.000 0.471 190 I N 2.015 122.267 120.570 -0.530 0.000 2.474 190 I HA 0.156 4.328 4.170 0.003 0.000 0.294 190 I C -0.509 175.275 176.117 -0.554 0.000 1.005 190 I CA -0.942 59.978 61.300 -0.633 0.000 1.113 190 I CB 1.900 39.253 38.000 -1.078 0.000 1.289 190 I HN 0.525 nan 8.210 nan 0.000 0.436 191 N N 4.837 123.364 118.700 -0.288 0.000 2.564 191 N HA 0.256 4.998 4.740 0.003 0.000 0.248 191 N C -1.225 174.255 175.510 -0.049 0.000 0.986 191 N CA -0.267 52.705 53.050 -0.129 0.000 0.921 191 N CB 0.985 39.424 38.487 -0.080 0.000 1.136 191 N HN 0.528 nan 8.380 nan 0.000 0.509 192 E N 2.262 122.494 120.200 0.054 0.000 2.185 192 E HA 0.197 4.549 4.350 0.003 0.000 0.261 192 E C -1.107 175.523 176.600 0.049 0.000 0.879 192 E CA -0.537 55.925 56.400 0.104 0.000 0.756 192 E CB 0.712 30.568 29.700 0.259 0.000 1.152 192 E HN 0.532 nan 8.360 nan 0.000 0.416 193 D N 3.033 123.402 120.400 -0.052 0.000 2.760 193 D HA -0.180 4.462 4.640 0.003 0.000 0.244 193 D C 0.738 176.800 176.300 -0.397 0.000 1.123 193 D CA 1.186 55.065 54.000 -0.201 0.000 0.719 193 D CB -0.973 39.691 40.800 -0.228 0.000 1.045 193 D HN 1.034 nan 8.370 nan 0.000 0.426 194 G N -0.220 108.464 108.800 -0.193 0.000 2.186 194 G HA2 -0.347 3.615 3.960 0.003 0.000 0.266 194 G HA3 -0.347 3.615 3.960 0.003 0.000 0.266 194 G C 0.279 175.222 174.900 0.073 0.000 0.982 194 G CA 0.699 45.724 45.100 -0.126 0.000 0.670 194 G HN 0.557 nan 8.290 nan 0.000 0.533 195 F N 0.030 119.996 119.950 0.028 0.000 2.469 195 F HA 0.499 5.028 4.527 0.003 0.000 0.332 195 F C -0.012 175.800 175.800 0.021 0.000 1.103 195 F CA -1.246 56.771 58.000 0.028 0.000 0.979 195 F CB 1.792 40.806 39.000 0.024 0.000 1.137 195 F HN -0.134 nan 8.300 nan 0.000 0.463 196 D N 2.405 122.933 120.400 0.212 0.000 2.217 196 D HA 0.369 5.011 4.640 0.003 0.000 0.243 196 D C -1.266 175.104 176.300 0.117 0.000 1.054 196 D CA 0.150 54.205 54.000 0.091 0.000 0.838 196 D CB 1.188 42.050 40.800 0.104 0.000 1.162 196 D HN 0.378 nan 8.370 nan 0.000 0.472 197 Y N -0.010 120.230 120.300 -0.100 0.000 2.638 197 Y HA 0.662 5.214 4.550 0.003 0.000 0.335 197 Y C -1.350 174.339 175.900 -0.351 0.000 1.155 197 Y CA -1.195 56.714 58.100 -0.317 0.000 1.046 197 Y CB 1.075 39.268 38.460 -0.446 0.000 1.303 197 Y HN 0.341 nan 8.280 nan 0.000 0.460 198 E N 1.136 121.217 120.200 -0.199 0.000 2.412 198 E HA 0.541 4.894 4.350 0.003 0.000 0.279 198 E C -2.117 174.304 176.600 -0.299 0.000 0.984 198 E CA -0.969 55.230 56.400 -0.335 0.000 0.788 198 E CB 2.009 31.654 29.700 -0.092 0.000 1.277 198 E HN 0.403 nan 8.360 nan 0.000 0.455 199 F N 1.012 120.976 119.950 0.023 0.000 2.396 199 F HA 0.415 4.944 4.527 0.003 0.000 0.343 199 F C 0.415 176.284 175.800 0.115 0.000 1.104 199 F CA -0.264 57.725 58.000 -0.019 0.000 1.161 199 F CB 1.077 39.958 39.000 -0.199 0.000 1.146 199 F HN 0.376 nan 8.300 nan 0.000 0.522 200 E N 2.788 123.193 120.200 0.342 0.000 2.367 200 E HA 0.532 4.884 4.350 0.003 0.000 0.273 200 E C -1.243 175.545 176.600 0.312 0.000 0.903 200 E CA -1.094 55.485 56.400 0.299 0.000 0.764 200 E CB 3.282 33.205 29.700 0.372 0.000 1.252 200 E HN 0.592 nan 8.360 nan 0.000 0.446 201 M N 2.093 121.794 119.600 0.169 0.000 2.259 201 M HA 0.463 4.945 4.480 0.003 0.000 0.304 201 M C -2.166 174.179 176.300 0.076 0.000 1.019 201 M CA -0.486 54.904 55.300 0.149 0.000 0.922 201 M CB 1.214 33.842 32.600 0.046 0.000 1.600 201 M HN 0.521 nan 8.290 nan 0.000 0.433 202 W N 2.608 123.939 121.300 0.052 0.000 2.761 202 W HA 0.747 5.411 4.660 0.007 0.000 0.340 202 W C -0.350 176.312 176.519 0.239 0.000 1.072 202 W CA -0.141 57.305 57.345 0.168 0.000 1.215 202 W CB 2.039 31.628 29.460 0.215 0.000 1.420 202 W HN 0.688 nan 8.180 nan 0.000 0.519 203 T N -0.376 114.481 114.554 0.505 0.000 2.864 203 T HA 0.931 5.283 4.350 0.003 0.000 0.299 203 T C -0.931 173.785 174.700 0.027 0.000 1.166 203 T CA -1.303 60.969 62.100 0.286 0.000 1.007 203 T CB 2.496 71.394 68.868 0.050 0.000 1.219 203 T HN 0.594 nan 8.240 nan 0.000 0.506 204 R N 0.124 120.410 120.500 -0.357 0.000 2.668 204 R HA 0.657 4.999 4.340 0.003 0.000 0.272 204 R C -1.745 174.366 176.300 -0.315 0.000 1.019 204 R CA -0.933 54.835 56.100 -0.553 0.000 0.894 204 R CB 0.885 30.387 30.300 -1.330 0.000 1.228 204 R HN 0.432 nan 8.270 nan 0.000 0.460 205 D N 2.412 122.687 120.400 -0.208 0.000 2.414 205 D HA 0.114 4.757 4.640 0.003 0.000 0.242 205 D C 0.520 176.747 176.300 -0.121 0.000 1.129 205 D CA -0.075 53.853 54.000 -0.120 0.000 0.885 205 D CB 0.676 41.432 40.800 -0.074 0.000 1.198 205 D HN 0.227 nan 8.370 nan 0.000 0.437 206 L N 0.000 121.181 121.223 -0.070 0.000 2.949 206 L HA 0.000 4.342 4.340 0.003 0.000 0.249 206 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 206 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502