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 1ly4_1_A DATA FIRST_RESID 2 DATA SEQUENCE NQQKSLTLIV ALTTSYGIGR SNSLPWKLKK EISYFKRVTS FVPTFDSFES DATA SEQUENCE MNVVLMGRKT WESIPLQFRP LKGRINVVIT RNESLDLGNG IHSAKSLDHA DATA SEQUENCE LELLYRTYGS ESSVQINRIF VIGGAQLYKA AMDHPKLDRI MATIIYKDIH DATA SEQUENCE CDVFFPLKFR DKEWSSVWKK EKHSDLESWV GTKVPHGKIN EDGFDYEFEM DATA SEQUENCE WTRDL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.706 175.510 0.327 0.000 1.280 2 N CA 0.000 53.114 53.050 0.106 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 Q N 1.278 121.221 119.800 0.237 0.000 2.614 3 Q HA 0.028 4.351 4.340 -0.027 0.000 0.244 3 Q C 0.032 176.199 176.000 0.278 0.000 1.097 3 Q CA 0.872 56.908 55.803 0.389 0.000 0.986 3 Q CB 1.001 29.882 28.738 0.238 0.000 1.308 3 Q HN 0.798 nan 8.270 nan 0.000 0.546 4 Q N 0.391 120.337 119.800 0.244 0.000 2.024 4 Q HA 0.129 4.453 4.340 -0.027 0.000 0.155 4 Q C -0.661 175.393 176.000 0.090 0.000 0.584 4 Q CA 0.096 55.956 55.803 0.094 0.000 0.855 4 Q CB 0.275 28.994 28.738 -0.030 0.000 1.073 4 Q HN 0.657 nan 8.270 nan 0.000 0.313 5 K N 0.819 121.282 120.400 0.105 0.000 2.120 5 K HA 0.529 4.833 4.320 -0.027 0.000 0.245 5 K C -0.533 176.124 176.600 0.094 0.000 1.024 5 K CA -0.329 56.008 56.287 0.083 0.000 0.906 5 K CB 1.250 33.788 32.500 0.064 0.000 1.051 5 K HN 0.038 nan 8.250 nan 0.000 0.491 6 S N 0.707 116.448 115.700 0.068 0.000 2.565 6 S HA 0.302 4.756 4.470 -0.027 0.000 0.274 6 S C -0.111 174.499 174.600 0.017 0.000 1.309 6 S CA -0.905 57.330 58.200 0.057 0.000 1.043 6 S CB 0.160 63.396 63.200 0.061 0.000 0.939 6 S HN 0.385 nan 8.310 nan 0.000 0.504 7 L N 2.458 123.684 121.223 0.004 0.000 2.360 7 L HA 0.571 4.895 4.340 -0.027 0.000 0.271 7 L C 0.012 176.851 176.870 -0.052 0.000 1.057 7 L CA -0.700 54.108 54.840 -0.054 0.000 0.803 7 L CB 1.307 43.321 42.059 -0.074 0.000 1.207 7 L HN 0.484 nan 8.230 nan 0.000 0.445 8 T N 2.349 116.829 114.554 -0.123 0.000 2.841 8 T HA 0.504 4.838 4.350 -0.027 0.000 0.283 8 T C -0.520 174.199 174.700 0.031 0.000 1.000 8 T CA -0.450 61.588 62.100 -0.104 0.000 0.977 8 T CB 2.202 70.966 68.868 -0.172 0.000 0.979 8 T HN 0.338 nan 8.240 nan 0.000 0.446 9 L N 3.791 125.060 121.223 0.077 0.000 2.275 9 L HA 0.711 5.035 4.340 -0.027 0.000 0.288 9 L C -0.821 176.142 176.870 0.156 0.000 1.046 9 L CA -0.754 54.167 54.840 0.135 0.000 0.805 9 L CB 0.737 42.775 42.059 -0.035 0.000 1.193 9 L HN 0.668 nan 8.230 nan 0.000 0.426 10 I N 5.426 126.168 120.570 0.286 0.000 2.509 10 I HA 0.672 4.826 4.170 -0.027 0.000 0.293 10 I C -1.574 174.675 176.117 0.221 0.000 1.020 10 I CA -0.543 60.885 61.300 0.213 0.000 1.088 10 I CB 1.990 40.113 38.000 0.206 0.000 1.267 10 I HN 0.449 nan 8.210 nan 0.000 0.430 11 V N 6.385 126.342 119.914 0.072 0.000 3.147 11 V HA 0.902 5.006 4.120 -0.027 0.000 0.306 11 V C -1.430 174.696 176.094 0.053 0.000 1.209 11 V CA -0.215 62.109 62.300 0.041 0.000 1.023 11 V CB 2.200 33.811 31.823 -0.354 0.000 1.059 11 V HN 0.878 nan 8.190 nan 0.000 0.435 12 A N 6.171 129.054 122.820 0.106 0.000 2.340 12 A HA 0.822 5.126 4.320 -0.027 0.000 0.297 12 A C -1.310 176.314 177.584 0.065 0.000 1.195 12 A CA -0.437 51.618 52.037 0.030 0.000 0.769 12 A CB 0.939 19.995 19.000 0.094 0.000 1.163 12 A HN 1.524 nan 8.150 nan 0.000 0.472 13 L N 0.478 121.615 121.223 -0.144 0.000 2.359 13 L HA 0.943 5.267 4.340 -0.027 0.000 0.256 13 L C -0.024 176.670 176.870 -0.293 0.000 1.026 13 L CA -0.604 54.177 54.840 -0.098 0.000 0.828 13 L CB 0.477 42.481 42.059 -0.093 0.000 1.406 13 L HN 0.657 nan 8.230 nan 0.000 0.413 14 T N -3.087 111.349 114.554 -0.196 0.000 2.912 14 T HA 0.404 4.738 4.350 -0.027 0.000 0.280 14 T C 1.168 175.686 174.700 -0.304 0.000 0.989 14 T CA 0.359 62.322 62.100 -0.229 0.000 0.995 14 T CB 0.679 69.529 68.868 -0.031 0.000 1.077 14 T HN 0.907 nan 8.240 nan 0.000 0.531 15 T N -0.836 113.543 114.554 -0.292 0.000 3.052 15 T HA -0.058 4.276 4.350 -0.027 0.000 0.270 15 T C 1.437 175.990 174.700 -0.244 0.000 1.147 15 T CA 0.942 62.853 62.100 -0.314 0.000 1.089 15 T CB -0.574 68.205 68.868 -0.147 0.000 0.875 15 T HN 0.548 nan 8.240 nan 0.000 0.541 16 S N 0.040 115.689 115.700 -0.085 0.000 2.554 16 S HA 0.346 4.799 4.470 -0.027 0.000 0.226 16 S C -0.191 174.627 174.600 0.363 0.000 0.980 16 S CA -0.736 57.549 58.200 0.143 0.000 0.939 16 S CB -0.347 62.984 63.200 0.218 0.000 0.832 16 S HN 0.576 nan 8.310 nan 0.000 0.486 17 Y N -0.595 119.794 120.300 0.149 0.000 4.912 17 Y HA -0.198 4.336 4.550 -0.026 0.000 0.252 17 Y C 0.989 177.037 175.900 0.247 0.000 0.965 17 Y CA 0.232 58.464 58.100 0.219 0.000 1.978 17 Y CB -1.915 36.716 38.460 0.286 0.000 1.477 17 Y HN 0.368 nan 8.280 nan 0.000 0.606 18 G N 1.280 110.172 108.800 0.154 0.000 2.380 18 G HA2 0.469 4.413 3.960 -0.027 0.000 0.262 18 G HA3 0.469 4.413 3.960 -0.027 0.000 0.262 18 G C 0.987 175.880 174.900 -0.012 0.000 1.243 18 G CA 0.108 45.043 45.100 -0.274 0.000 0.865 18 G HN 0.694 nan 8.290 nan 0.000 0.513 19 I N 0.238 120.758 120.570 -0.083 0.000 4.471 19 I HA 0.504 4.658 4.170 -0.027 0.000 0.326 19 I C 0.676 176.747 176.117 -0.077 0.000 1.300 19 I CA -0.151 61.220 61.300 0.118 0.000 1.237 19 I CB 0.959 39.117 38.000 0.264 0.000 1.195 19 I HN 0.508 nan 8.210 nan 0.000 0.427 20 G N 1.199 109.879 108.800 -0.199 0.000 2.694 20 G HA2 0.728 4.672 3.960 -0.027 0.000 0.290 20 G HA3 0.728 4.672 3.960 -0.027 0.000 0.290 20 G C -1.613 173.124 174.900 -0.273 0.000 1.386 20 G CA -0.825 44.122 45.100 -0.256 0.000 0.872 20 G HN 0.137 nan 8.290 nan 0.000 0.475 21 R N 0.174 120.533 120.500 -0.236 0.000 2.518 21 R HA 0.442 4.766 4.340 -0.027 0.000 0.287 21 R C -0.315 175.911 176.300 -0.123 0.000 1.135 21 R CA -0.304 55.689 56.100 -0.179 0.000 0.967 21 R CB 1.324 31.530 30.300 -0.156 0.000 1.212 21 R HN 0.785 nan 8.270 nan 0.000 0.422 22 S N 2.907 118.559 115.700 -0.081 0.000 3.631 22 S HA -0.201 4.253 4.470 -0.027 0.000 0.366 22 S C 0.349 174.908 174.600 -0.070 0.000 0.993 22 S CA 1.313 59.481 58.200 -0.054 0.000 1.167 22 S CB -1.147 62.031 63.200 -0.036 0.000 0.909 22 S HN 0.947 nan 8.310 nan 0.000 0.478 23 N N -0.534 118.119 118.700 -0.077 0.000 2.714 23 N HA -0.190 4.534 4.740 -0.027 0.000 0.250 23 N C -0.503 174.942 175.510 -0.108 0.000 1.117 23 N CA 1.443 54.445 53.050 -0.080 0.000 0.719 23 N CB -1.128 37.327 38.487 -0.054 0.000 1.081 23 N HN 0.641 nan 8.380 nan 0.000 0.557 24 S N -1.217 114.393 115.700 -0.149 0.000 2.651 24 S HA 0.712 5.166 4.470 -0.027 0.000 0.279 24 S C -0.698 173.717 174.600 -0.308 0.000 1.148 24 S CA -0.833 57.248 58.200 -0.198 0.000 0.837 24 S CB 1.044 64.138 63.200 -0.176 0.000 1.138 24 S HN 0.358 nan 8.310 nan 0.000 0.478 25 L N 1.038 122.010 121.223 -0.419 0.000 2.315 25 L HA 0.543 4.867 4.340 -0.027 0.000 0.278 25 L C -1.981 174.223 176.870 -1.110 0.000 1.088 25 L CA -1.520 52.860 54.840 -0.767 0.000 0.899 25 L CB 0.007 41.731 42.059 -0.559 0.000 1.277 25 L HN 0.308 nan 8.230 nan 0.000 0.431 26 P HA -0.164 nan 4.420 nan 0.000 0.255 26 P C -0.957 176.159 177.300 -0.305 0.000 1.234 26 P CA 1.143 63.902 63.100 -0.569 0.000 0.755 26 P CB -0.773 30.739 31.700 -0.312 0.000 0.969 27 W N -2.926 118.367 121.300 -0.012 0.000 3.029 27 W HA 0.627 5.272 4.660 -0.026 0.000 0.339 27 W C -0.180 176.290 176.519 -0.082 0.000 1.198 27 W CA -1.788 55.559 57.345 0.003 0.000 1.148 27 W CB 0.291 29.579 29.460 -0.286 0.000 1.451 27 W HN -0.532 nan 8.180 nan 0.000 0.564 28 K N 2.135 122.671 120.400 0.228 0.000 2.535 28 K HA 0.379 4.683 4.320 -0.027 0.000 0.242 28 K C -1.460 175.183 176.600 0.071 0.000 1.210 28 K CA -0.531 55.839 56.287 0.138 0.000 1.178 28 K CB -0.703 31.928 32.500 0.218 0.000 1.778 28 K HN 0.537 nan 8.250 nan 0.000 0.372 29 L N 2.090 123.322 121.223 0.015 0.000 2.345 29 L HA 0.364 4.688 4.340 -0.027 0.000 0.274 29 L C 1.059 177.917 176.870 -0.019 0.000 0.999 29 L CA 0.050 54.850 54.840 -0.066 0.000 0.849 29 L CB 1.820 43.663 42.059 -0.358 0.000 1.220 29 L HN 0.129 nan 8.230 nan 0.000 0.422 30 K N 1.096 121.513 120.400 0.028 0.000 2.400 30 K HA 0.127 4.431 4.320 -0.027 0.000 0.194 30 K C 1.340 177.983 176.600 0.071 0.000 1.033 30 K CA 0.309 56.612 56.287 0.027 0.000 1.021 30 K CB 0.496 33.012 32.500 0.028 0.000 0.808 30 K HN 0.365 nan 8.250 nan 0.000 0.505 31 K N 0.526 121.000 120.400 0.124 0.000 2.262 31 K HA -0.033 4.271 4.320 -0.027 0.000 0.200 31 K C 1.688 178.458 176.600 0.284 0.000 1.049 31 K CA 0.672 57.083 56.287 0.206 0.000 0.979 31 K CB 0.421 33.062 32.500 0.234 0.000 0.773 31 K HN 0.042 nan 8.250 nan 0.000 0.474 32 E N 0.948 121.262 120.200 0.190 0.000 2.250 32 E HA 0.009 4.343 4.350 -0.027 0.000 0.192 32 E C 1.761 178.454 176.600 0.156 0.000 0.986 32 E CA 0.373 56.862 56.400 0.149 0.000 0.849 32 E CB 0.189 29.667 29.700 -0.370 0.000 0.797 32 E HN 0.133 nan 8.360 nan 0.000 0.482 33 I N 0.140 120.753 120.570 0.072 0.000 2.716 33 I HA -0.097 4.057 4.170 -0.027 0.000 0.259 33 I C 2.271 178.446 176.117 0.098 0.000 1.172 33 I CA 0.432 61.743 61.300 0.019 0.000 1.478 33 I CB 0.108 38.041 38.000 -0.112 0.000 1.104 33 I HN -0.074 nan 8.210 nan 0.000 0.439 34 S N -0.523 115.244 115.700 0.113 0.000 2.383 34 S HA -0.217 4.237 4.470 -0.027 0.000 0.227 34 S C 1.964 176.642 174.600 0.130 0.000 1.026 34 S CA 1.216 59.481 58.200 0.108 0.000 0.981 34 S CB -0.316 62.949 63.200 0.108 0.000 0.818 34 S HN 0.544 nan 8.310 nan 0.000 0.472 35 Y N 1.169 121.477 120.300 0.014 0.000 2.200 35 Y HA -0.110 4.401 4.550 -0.065 0.000 0.290 35 Y C 1.901 177.763 175.900 -0.063 0.000 1.137 35 Y CA 1.546 59.580 58.100 -0.110 0.000 1.163 35 Y CB -0.590 37.694 38.460 -0.293 0.000 0.988 35 Y HN 0.344 nan 8.280 nan 0.000 0.518 36 F N 0.886 120.797 119.950 -0.065 0.000 2.202 36 F HA -0.186 4.324 4.527 -0.028 0.000 0.301 36 F C 2.168 177.819 175.800 -0.249 0.000 1.082 36 F CA 1.895 59.798 58.000 -0.162 0.000 1.313 36 F CB -0.270 38.714 39.000 -0.027 0.000 1.024 36 F HN -0.075 nan 8.300 nan 0.000 0.495 37 K N 0.568 120.954 120.400 -0.023 0.000 2.031 37 K HA -0.148 4.156 4.320 -0.027 0.000 0.205 37 K C 2.356 178.829 176.600 -0.213 0.000 1.049 37 K CA 1.435 57.659 56.287 -0.106 0.000 0.939 37 K CB -0.137 32.367 32.500 0.006 0.000 0.717 37 K HN 0.396 nan 8.250 nan 0.000 0.438 38 R N 0.428 120.801 120.500 -0.212 0.000 2.073 38 R HA -0.094 4.230 4.340 -0.027 0.000 0.234 38 R C 2.033 178.161 176.300 -0.285 0.000 1.134 38 R CA 1.454 57.433 56.100 -0.201 0.000 0.952 38 R CB -1.139 29.049 30.300 -0.187 0.000 0.850 38 R HN -0.114 nan 8.270 nan 0.000 0.433 39 V N 1.613 121.222 119.914 -0.508 0.000 2.215 39 V HA -0.301 3.803 4.120 -0.027 0.000 0.249 39 V C 2.325 178.093 176.094 -0.544 0.000 1.054 39 V CA 2.591 64.579 62.300 -0.520 0.000 1.012 39 V CB -0.913 30.468 31.823 -0.737 0.000 0.639 39 V HN 0.516 nan 8.190 nan 0.000 0.448 40 T N -0.010 114.010 114.554 -0.889 0.000 2.918 40 T HA -0.120 4.214 4.350 -0.027 0.000 0.271 40 T C 1.485 175.913 174.700 -0.452 0.000 1.104 40 T CA 1.688 63.149 62.100 -1.064 0.000 1.114 40 T CB -0.266 67.870 68.868 -1.219 0.000 0.855 40 T HN 0.752 nan 8.240 nan 0.000 0.518 41 S N -0.554 114.992 115.700 -0.255 0.000 2.847 41 S HA 0.294 4.748 4.470 -0.027 0.000 0.254 41 S C -0.054 174.516 174.600 -0.050 0.000 1.039 41 S CA -0.793 57.339 58.200 -0.113 0.000 1.113 41 S CB -0.338 62.804 63.200 -0.098 0.000 1.092 41 S HN 0.310 nan 8.310 nan 0.000 0.620 42 F N 4.672 124.519 119.950 -0.172 0.000 2.405 42 F HA 0.584 5.145 4.527 0.057 0.000 0.358 42 F C -0.286 175.423 175.800 -0.151 0.000 1.151 42 F CA -1.014 56.891 58.000 -0.158 0.000 1.161 42 F CB 0.841 39.726 39.000 -0.191 0.000 1.245 42 F HN 0.148 nan 8.300 nan 0.000 0.545 43 V N 4.733 124.149 119.914 -0.831 0.000 2.513 43 V HA 0.614 4.718 4.120 -0.027 0.000 0.299 43 V C -2.636 172.892 176.094 -0.944 0.000 1.035 43 V CA -2.838 59.011 62.300 -0.752 0.000 0.889 43 V CB 1.129 32.737 31.823 -0.357 0.000 0.988 43 V HN 0.564 nan 8.190 nan 0.000 0.440 44 P HA 0.092 nan 4.420 nan 0.000 0.262 44 P C 1.301 178.490 177.300 -0.186 0.000 1.182 44 P CA 0.572 63.405 63.100 -0.444 0.000 0.761 44 P CB 0.564 32.154 31.700 -0.185 0.000 0.795 45 T N 2.416 116.919 114.554 -0.085 0.000 2.693 45 T HA -0.294 4.040 4.350 -0.027 0.000 0.263 45 T C 1.207 175.939 174.700 0.053 0.000 1.046 45 T CA 1.829 63.926 62.100 -0.004 0.000 1.160 45 T CB -0.794 68.121 68.868 0.078 0.000 0.853 45 T HN 0.404 nan 8.240 nan 0.000 0.462 46 F N 1.901 121.847 119.950 -0.007 0.000 2.037 46 F HA -0.047 4.461 4.527 -0.032 0.000 0.291 46 F C 2.187 178.043 175.800 0.094 0.000 1.137 46 F CA 1.617 59.656 58.000 0.064 0.000 1.178 46 F CB -0.353 38.665 39.000 0.030 0.000 0.995 46 F HN 0.054 nan 8.300 nan 0.000 0.472 47 D N 0.188 120.645 120.400 0.095 0.000 2.354 47 D HA -0.145 4.479 4.640 -0.027 0.000 0.216 47 D C 2.380 178.642 176.300 -0.064 0.000 0.970 47 D CA 1.234 55.232 54.000 -0.004 0.000 0.905 47 D CB -0.620 40.191 40.800 0.018 0.000 0.903 47 D HN 0.416 nan 8.370 nan 0.000 0.508 48 S N -0.464 115.178 115.700 -0.096 0.000 2.465 48 S HA -0.185 4.269 4.470 -0.027 0.000 0.241 48 S C 1.858 176.354 174.600 -0.174 0.000 1.000 48 S CA 0.384 58.481 58.200 -0.171 0.000 0.964 48 S CB -0.641 62.425 63.200 -0.222 0.000 0.763 48 S HN 0.168 nan 8.310 nan 0.000 0.512 49 F N 2.616 122.453 119.950 -0.187 0.000 2.022 49 F HA -0.029 4.484 4.527 -0.023 0.000 0.293 49 F C 2.925 178.654 175.800 -0.119 0.000 1.142 49 F CA 1.866 59.769 58.000 -0.161 0.000 1.177 49 F CB -0.342 38.530 39.000 -0.213 0.000 0.982 49 F HN 0.371 nan 8.300 nan 0.000 0.473 50 E N 0.332 120.585 120.200 0.089 0.000 2.170 50 E HA -0.052 4.282 4.350 -0.027 0.000 0.191 50 E C 0.517 177.114 176.600 -0.006 0.000 0.981 50 E CA 0.640 57.058 56.400 0.031 0.000 0.830 50 E CB -0.218 29.487 29.700 0.008 0.000 0.775 50 E HN 0.305 nan 8.360 nan 0.000 0.470 51 S N 1.477 117.156 115.700 -0.034 0.000 2.523 51 S HA 0.426 4.880 4.470 -0.027 0.000 0.275 51 S C 0.064 174.614 174.600 -0.083 0.000 1.281 51 S CA -0.863 57.301 58.200 -0.061 0.000 1.050 51 S CB 0.825 63.982 63.200 -0.072 0.000 0.937 51 S HN 0.392 nan 8.310 nan 0.000 0.492 52 M N 2.051 121.601 119.600 -0.084 0.000 2.464 52 M HA 0.624 5.088 4.480 -0.027 0.000 0.308 52 M C -1.275 174.976 176.300 -0.082 0.000 1.127 52 M CA -0.746 54.503 55.300 -0.085 0.000 0.913 52 M CB 1.607 34.165 32.600 -0.070 0.000 1.689 52 M HN 0.402 nan 8.290 nan 0.000 0.445 53 N N 1.604 120.278 118.700 -0.043 0.000 2.483 53 N HA 0.579 5.303 4.740 -0.027 0.000 0.269 53 N C -1.207 174.323 175.510 0.033 0.000 1.209 53 N CA -0.332 52.733 53.050 0.024 0.000 0.969 53 N CB 1.805 40.373 38.487 0.136 0.000 1.173 53 N HN 0.580 nan 8.380 nan 0.000 0.475 54 V N 0.998 120.959 119.914 0.079 0.000 2.555 54 V HA 0.404 4.508 4.120 -0.027 0.000 0.302 54 V C 0.029 176.223 176.094 0.167 0.000 1.038 54 V CA -0.944 61.400 62.300 0.072 0.000 0.887 54 V CB 1.762 33.591 31.823 0.009 0.000 0.991 54 V HN 0.463 nan 8.190 nan 0.000 0.434 55 V N 3.346 123.351 119.914 0.152 0.000 2.547 55 V HA 0.754 4.858 4.120 -0.027 0.000 0.299 55 V C -0.778 175.403 176.094 0.145 0.000 1.040 55 V CA -0.734 61.685 62.300 0.199 0.000 0.913 55 V CB 1.617 33.535 31.823 0.159 0.000 0.992 55 V HN 0.551 nan 8.190 nan 0.000 0.449 56 L N 5.825 127.129 121.223 0.135 0.000 2.325 56 L HA 0.845 5.169 4.340 -0.027 0.000 0.278 56 L C -0.079 176.840 176.870 0.081 0.000 1.023 56 L CA -0.302 54.584 54.840 0.077 0.000 0.811 56 L CB 1.608 43.694 42.059 0.044 0.000 1.249 56 L HN 1.060 nan 8.230 nan 0.000 0.431 57 M N 0.814 120.441 119.600 0.045 0.000 2.520 57 M HA 0.754 5.218 4.480 -0.027 0.000 0.280 57 M C -0.308 175.995 176.300 0.005 0.000 1.232 57 M CA -0.706 54.621 55.300 0.044 0.000 0.892 57 M CB 1.759 34.438 32.600 0.131 0.000 1.728 57 M HN 0.521 nan 8.290 nan 0.000 0.475 58 G N 1.207 109.999 108.800 -0.014 0.000 2.503 58 G HA2 0.406 4.350 3.960 -0.027 0.000 0.257 58 G HA3 0.406 4.350 3.960 -0.027 0.000 0.257 58 G C 0.445 175.372 174.900 0.044 0.000 1.214 58 G CA -0.397 44.694 45.100 -0.016 0.000 0.839 58 G HN 1.067 nan 8.290 nan 0.000 0.559 59 R N 0.865 121.391 120.500 0.043 0.000 2.081 59 R HA -0.026 4.298 4.340 -0.027 0.000 0.235 59 R C 2.038 178.440 176.300 0.170 0.000 1.131 59 R CA 1.543 57.714 56.100 0.118 0.000 0.960 59 R CB -0.347 29.989 30.300 0.060 0.000 0.856 59 R HN 0.505 nan 8.270 nan 0.000 0.436 60 K N 0.285 120.734 120.400 0.080 0.000 2.015 60 K HA -0.150 4.154 4.320 -0.027 0.000 0.216 60 K C 2.185 178.816 176.600 0.053 0.000 1.052 60 K CA 2.524 58.841 56.287 0.050 0.000 0.937 60 K CB -0.523 31.981 32.500 0.007 0.000 0.719 60 K HN 0.312 nan 8.250 nan 0.000 0.446 61 T N 0.731 115.312 114.554 0.045 0.000 2.737 61 T HA -0.229 4.105 4.350 -0.027 0.000 0.269 61 T C 1.186 175.958 174.700 0.119 0.000 1.040 61 T CA 1.354 63.477 62.100 0.039 0.000 1.142 61 T CB -0.378 68.507 68.868 0.028 0.000 0.861 61 T HN 0.464 nan 8.240 nan 0.000 0.456 62 W N 2.037 123.320 121.300 -0.027 0.000 2.317 62 W HA -0.241 4.401 4.660 -0.029 0.000 0.318 62 W C 1.959 178.472 176.519 -0.011 0.000 1.227 62 W CA 1.642 58.981 57.345 -0.010 0.000 1.269 62 W CB -0.211 29.245 29.460 -0.007 0.000 1.155 62 W HN 0.398 nan 8.180 nan 0.000 0.484 63 E N 0.010 120.199 120.200 -0.017 0.000 2.023 63 E HA -0.279 4.055 4.350 -0.027 0.000 0.196 63 E C 2.229 178.736 176.600 -0.154 0.000 1.003 63 E CA 1.964 58.294 56.400 -0.117 0.000 0.809 63 E CB -0.754 28.952 29.700 0.009 0.000 0.755 63 E HN 0.097 nan 8.360 nan 0.000 0.449 64 S N 0.119 115.760 115.700 -0.098 0.000 2.537 64 S HA -0.095 4.359 4.470 -0.027 0.000 0.240 64 S C 0.673 175.196 174.600 -0.128 0.000 0.981 64 S CA 0.214 58.352 58.200 -0.103 0.000 0.948 64 S CB -0.295 62.853 63.200 -0.087 0.000 0.759 64 S HN 0.075 nan 8.310 nan 0.000 0.531 65 I N 3.411 123.875 120.570 -0.176 0.000 2.315 65 I HA 0.327 4.481 4.170 -0.027 0.000 0.291 65 I C -2.111 173.906 176.117 -0.167 0.000 1.006 65 I CA -2.766 58.435 61.300 -0.165 0.000 1.265 65 I CB 1.343 39.239 38.000 -0.173 0.000 1.387 65 I HN 0.057 nan 8.210 nan 0.000 0.475 66 P HA -0.148 nan 4.420 nan 0.000 0.263 66 P C 0.824 178.055 177.300 -0.116 0.000 1.162 66 P CA 0.264 63.373 63.100 0.015 0.000 0.758 66 P CB 0.843 32.758 31.700 0.359 0.000 0.773 67 L N 3.124 124.240 121.223 -0.178 0.000 2.043 67 L HA -0.244 4.080 4.340 -0.027 0.000 0.212 67 L C 2.833 179.554 176.870 -0.248 0.000 1.075 67 L CA 2.054 56.767 54.840 -0.212 0.000 0.752 67 L CB -0.591 41.370 42.059 -0.163 0.000 0.891 67 L HN 0.457 nan 8.230 nan 0.000 0.432 68 Q N -1.297 118.299 119.800 -0.340 0.000 2.167 68 Q HA -0.217 4.107 4.340 -0.027 0.000 0.202 68 Q C 2.048 177.640 176.000 -0.680 0.000 0.970 68 Q CA 1.750 57.227 55.803 -0.543 0.000 0.855 68 Q CB -0.202 28.061 28.738 -0.792 0.000 0.911 68 Q HN 0.552 nan 8.270 nan 0.000 0.438 69 F N 0.911 120.801 119.950 -0.100 0.000 2.367 69 F HA 0.037 4.550 4.527 -0.024 0.000 0.298 69 F C 1.009 176.767 175.800 -0.069 0.000 1.094 69 F CA 0.213 58.165 58.000 -0.079 0.000 1.409 69 F CB 0.232 39.181 39.000 -0.086 0.000 1.064 69 F HN 0.037 nan 8.300 nan 0.000 0.528 70 R N 0.601 121.086 120.500 -0.025 0.000 2.596 70 R HA 0.510 4.834 4.340 -0.027 0.000 0.267 70 R C -2.714 173.595 176.300 0.015 0.000 1.026 70 R CA -2.043 54.037 56.100 -0.033 0.000 1.087 70 R CB -0.899 29.173 30.300 -0.381 0.000 1.132 70 R HN -0.190 nan 8.270 nan 0.000 0.531 71 P HA 0.068 nan 4.420 nan 0.000 0.272 71 P C -0.760 176.657 177.300 0.195 0.000 1.223 71 P CA -0.426 62.853 63.100 0.300 0.000 0.784 71 P CB 0.430 32.325 31.700 0.326 0.000 0.923 72 L N 2.413 123.773 121.223 0.229 0.000 2.562 72 L HA 0.039 4.362 4.340 -0.027 0.000 0.271 72 L C 0.879 177.827 176.870 0.131 0.000 1.167 72 L CA 0.262 55.213 54.840 0.186 0.000 0.917 72 L CB -0.465 41.724 42.059 0.217 0.000 1.187 72 L HN 0.227 nan 8.230 nan 0.000 0.482 73 K N 3.231 123.697 120.400 0.110 0.000 2.416 73 K HA 0.268 4.572 4.320 -0.027 0.000 0.283 73 K C 1.003 177.630 176.600 0.044 0.000 1.037 73 K CA 0.510 56.840 56.287 0.072 0.000 0.995 73 K CB 0.472 33.013 32.500 0.068 0.000 0.938 73 K HN 0.850 nan 8.250 nan 0.000 0.475 74 G N 3.061 111.878 108.800 0.030 0.000 2.256 74 G HA2 -0.295 3.649 3.960 -0.027 0.000 0.272 74 G HA3 -0.295 3.649 3.960 -0.027 0.000 0.272 74 G C -0.486 174.411 174.900 -0.005 0.000 1.076 74 G CA -0.184 44.918 45.100 0.004 0.000 0.882 74 G HN 0.610 nan 8.290 nan 0.000 0.497 75 R N -1.333 119.174 120.500 0.012 0.000 2.561 75 R HA 0.427 4.751 4.340 -0.027 0.000 0.266 75 R C 0.070 176.386 176.300 0.026 0.000 1.091 75 R CA -1.055 55.053 56.100 0.013 0.000 0.927 75 R CB 1.314 31.629 30.300 0.025 0.000 1.240 75 R HN 0.190 nan 8.270 nan 0.000 0.449 76 I N 1.935 122.505 120.570 0.000 0.000 2.648 76 I HA 0.032 4.186 4.170 -0.027 0.000 0.284 76 I C 0.316 176.469 176.117 0.060 0.000 1.153 76 I CA 0.359 61.672 61.300 0.022 0.000 1.426 76 I CB 0.338 38.299 38.000 -0.065 0.000 1.381 76 I HN 0.348 nan 8.210 nan 0.000 0.571 77 N N 5.107 123.839 118.700 0.053 0.000 2.400 77 N HA 0.522 5.246 4.740 -0.027 0.000 0.288 77 N C -1.222 174.288 175.510 -0.000 0.000 1.024 77 N CA -0.391 52.685 53.050 0.044 0.000 0.894 77 N CB 2.325 40.856 38.487 0.074 0.000 1.173 77 N HN 0.192 nan 8.380 nan 0.000 0.487 78 V N 2.135 122.052 119.914 0.004 0.000 2.876 78 V HA 0.492 4.596 4.120 -0.027 0.000 0.312 78 V C -0.247 175.776 176.094 -0.118 0.000 1.085 78 V CA -0.770 61.527 62.300 -0.005 0.000 0.945 78 V CB 2.301 34.169 31.823 0.075 0.000 1.017 78 V HN 0.272 nan 8.190 nan 0.000 0.428 79 V N 4.445 124.245 119.914 -0.191 0.000 2.540 79 V HA 0.533 4.637 4.120 -0.027 0.000 0.302 79 V C -0.790 175.232 176.094 -0.119 0.000 1.035 79 V CA -0.580 61.590 62.300 -0.217 0.000 0.873 79 V CB 1.818 33.344 31.823 -0.495 0.000 0.992 79 V HN 0.643 nan 8.190 nan 0.000 0.428 80 I N 3.631 124.159 120.570 -0.071 0.000 2.304 80 I HA 0.561 4.715 4.170 -0.027 0.000 0.291 80 I C 0.373 176.466 176.117 -0.041 0.000 1.018 80 I CA 0.327 61.602 61.300 -0.042 0.000 1.260 80 I CB 1.383 39.370 38.000 -0.021 0.000 1.390 80 I HN 0.718 nan 8.210 nan 0.000 0.475 81 T N 5.624 120.153 114.554 -0.041 0.000 3.348 81 T HA 0.277 4.610 4.350 -0.027 0.000 0.328 81 T C 1.014 175.694 174.700 -0.035 0.000 0.913 81 T CA -0.533 61.546 62.100 -0.035 0.000 1.043 81 T CB 0.260 69.099 68.868 -0.049 0.000 1.021 81 T HN 0.644 nan 8.240 nan 0.000 0.461 82 R N 3.081 123.566 120.500 -0.026 0.000 2.178 82 R HA -0.155 4.169 4.340 -0.027 0.000 0.257 82 R C 0.955 177.235 176.300 -0.034 0.000 1.163 82 R CA 2.260 58.344 56.100 -0.027 0.000 0.981 82 R CB -0.012 30.280 30.300 -0.013 0.000 0.878 82 R HN 0.607 nan 8.270 nan 0.000 0.454 83 N N 0.854 119.537 118.700 -0.028 0.000 2.908 83 N HA 0.009 4.733 4.740 -0.027 0.000 0.316 83 N C -1.470 174.023 175.510 -0.029 0.000 1.619 83 N CA -0.481 52.553 53.050 -0.026 0.000 1.045 83 N CB 0.350 38.828 38.487 -0.016 0.000 1.357 83 N HN 0.078 nan 8.380 nan 0.000 0.501 84 E N -0.313 119.862 120.200 -0.041 0.000 2.558 84 E HA -0.040 4.294 4.350 -0.027 0.000 0.235 84 E C 0.505 177.085 176.600 -0.033 0.000 1.217 84 E CA -0.017 56.356 56.400 -0.045 0.000 0.955 84 E CB -0.109 29.558 29.700 -0.054 0.000 1.027 84 E HN 0.378 nan 8.360 nan 0.000 0.491 85 S N 2.899 118.585 115.700 -0.025 0.000 2.380 85 S HA -0.038 4.416 4.470 -0.027 0.000 0.213 85 S C 0.795 175.385 174.600 -0.017 0.000 1.037 85 S CA 1.278 59.469 58.200 -0.015 0.000 1.034 85 S CB -0.413 62.784 63.200 -0.005 0.000 1.022 85 S HN 0.529 nan 8.310 nan 0.000 0.418 86 L N -0.862 120.352 121.223 -0.015 0.000 2.542 86 L HA 0.862 5.186 4.340 -0.027 0.000 0.239 86 L C -1.572 175.281 176.870 -0.028 0.000 1.256 86 L CA -1.006 53.824 54.840 -0.016 0.000 1.282 86 L CB 0.155 42.213 42.059 -0.003 0.000 1.667 86 L HN 0.275 nan 8.230 nan 0.000 0.484 87 D N -0.747 119.640 120.400 -0.023 0.000 2.530 87 D HA 0.361 4.985 4.640 -0.027 0.000 0.193 87 D C -1.910 174.385 176.300 -0.008 0.000 1.243 87 D CA -0.380 53.592 54.000 -0.046 0.000 0.803 87 D CB 0.982 41.710 40.800 -0.120 0.000 1.955 87 D HN 0.763 nan 8.370 nan 0.000 0.529 88 L N 3.591 124.843 121.223 0.049 0.000 2.305 88 L HA 0.913 5.236 4.340 -0.027 0.000 0.281 88 L C 0.280 177.199 176.870 0.082 0.000 1.085 88 L CA 0.647 55.529 54.840 0.070 0.000 0.813 88 L CB 0.429 42.545 42.059 0.094 0.000 1.157 88 L HN 0.793 nan 8.230 nan 0.000 0.436 89 G N 3.615 112.441 108.800 0.044 0.000 2.368 89 G HA2 0.185 4.129 3.960 -0.027 0.000 0.293 89 G HA3 0.185 4.129 3.960 -0.027 0.000 0.293 89 G C -1.231 173.674 174.900 0.009 0.000 1.467 89 G CA -0.768 44.353 45.100 0.035 0.000 0.804 89 G HN 0.638 nan 8.290 nan 0.000 0.535 90 N N 0.036 118.741 118.700 0.008 0.000 2.644 90 N HA 0.497 5.221 4.740 -0.027 0.000 0.313 90 N C 0.477 175.981 175.510 -0.010 0.000 1.863 90 N CA 0.207 53.260 53.050 0.004 0.000 0.918 90 N CB 1.443 39.939 38.487 0.016 0.000 1.320 90 N HN 1.529 nan 8.380 nan 0.000 0.490 91 G N 0.787 109.558 108.800 -0.048 0.000 2.338 91 G HA2 -0.097 3.847 3.960 -0.027 0.000 0.115 91 G HA3 -0.097 3.847 3.960 -0.027 0.000 0.115 91 G C -1.003 173.719 174.900 -0.296 0.000 1.053 91 G CA -0.659 44.389 45.100 -0.087 0.000 0.733 91 G HN 0.171 nan 8.290 nan 0.000 0.482 92 I N 2.174 122.533 120.570 -0.352 0.000 2.498 92 I HA 0.470 4.624 4.170 -0.027 0.000 0.290 92 I C 0.354 176.166 176.117 -0.508 0.000 1.032 92 I CA -1.412 59.577 61.300 -0.519 0.000 1.073 92 I CB 1.384 39.230 38.000 -0.256 0.000 1.251 92 I HN 0.221 nan 8.210 nan 0.000 0.426 93 H N 3.390 122.420 119.070 -0.066 0.000 2.499 93 H HA 0.639 5.179 4.556 -0.028 0.000 0.352 93 H C 0.126 175.371 175.328 -0.139 0.000 1.237 93 H CA -0.592 55.412 56.048 -0.073 0.000 1.343 93 H CB 1.547 31.299 29.762 -0.016 0.000 1.578 93 H HN 0.519 nan 8.280 nan 0.000 0.577 94 S N -0.261 115.447 115.700 0.012 0.000 2.548 94 S HA 0.797 5.251 4.470 -0.027 0.000 0.286 94 S C -0.924 173.664 174.600 -0.020 0.000 1.098 94 S CA -0.576 57.586 58.200 -0.064 0.000 0.930 94 S CB 2.300 65.439 63.200 -0.101 0.000 1.070 94 S HN 0.997 nan 8.310 nan 0.000 0.480 95 A N 1.728 124.532 122.820 -0.027 0.000 2.587 95 A HA 0.782 5.086 4.320 -0.027 0.000 0.293 95 A C 0.249 177.821 177.584 -0.020 0.000 1.087 95 A CA -0.722 51.312 52.037 -0.005 0.000 0.692 95 A CB 1.571 20.586 19.000 0.024 0.000 1.291 95 A HN 0.739 nan 8.150 nan 0.000 0.407 96 K N 0.507 120.876 120.400 -0.051 0.000 2.296 96 K HA 0.116 4.420 4.320 -0.027 0.000 0.200 96 K C 0.496 177.112 176.600 0.027 0.000 1.048 96 K CA 1.729 57.967 56.287 -0.081 0.000 0.966 96 K CB -0.225 32.104 32.500 -0.285 0.000 0.754 96 K HN 1.023 nan 8.250 nan 0.000 0.466 97 S N -2.387 113.391 115.700 0.130 0.000 2.672 97 S HA 0.290 4.744 4.470 -0.027 0.000 0.271 97 S C 0.556 175.200 174.600 0.073 0.000 1.171 97 S CA -0.694 57.576 58.200 0.117 0.000 0.817 97 S CB 0.328 63.623 63.200 0.159 0.000 1.150 97 S HN -0.118 nan 8.310 nan 0.000 0.478 98 L N 1.250 122.490 121.223 0.029 0.000 2.042 98 L HA -0.034 4.290 4.340 -0.027 0.000 0.210 98 L C 2.230 179.063 176.870 -0.062 0.000 1.076 98 L CA 1.841 56.661 54.840 -0.032 0.000 0.749 98 L CB -0.942 41.078 42.059 -0.065 0.000 0.893 98 L HN 0.699 nan 8.230 nan 0.000 0.432 99 D N -0.924 119.455 120.400 -0.035 0.000 2.097 99 D HA -0.184 4.440 4.640 -0.027 0.000 0.195 99 D C 2.172 178.335 176.300 -0.228 0.000 0.989 99 D CA 1.556 55.494 54.000 -0.103 0.000 0.827 99 D CB -0.073 40.674 40.800 -0.089 0.000 0.966 99 D HN 0.479 nan 8.370 nan 0.000 0.456 100 H N 0.422 119.467 119.070 -0.041 0.000 2.423 100 H HA 0.061 4.600 4.556 -0.027 0.000 0.297 100 H C 2.022 177.296 175.328 -0.090 0.000 1.075 100 H CA 1.262 57.277 56.048 -0.056 0.000 1.342 100 H CB -0.066 29.671 29.762 -0.042 0.000 1.395 100 H HN 0.098 nan 8.280 nan 0.000 0.530 101 A N 0.775 123.603 122.820 0.012 0.000 1.902 101 A HA -0.132 4.171 4.320 -0.027 0.000 0.217 101 A C 2.253 179.739 177.584 -0.162 0.000 1.181 101 A CA 1.326 53.333 52.037 -0.051 0.000 0.623 101 A CB -0.765 18.214 19.000 -0.035 0.000 0.818 101 A HN 0.345 nan 8.150 nan 0.000 0.443 102 L N -0.833 120.233 121.223 -0.262 0.000 2.083 102 L HA -0.161 4.163 4.340 -0.027 0.000 0.209 102 L C 2.705 179.112 176.870 -0.772 0.000 1.083 102 L CA 1.387 55.888 54.840 -0.564 0.000 0.752 102 L CB -0.534 41.230 42.059 -0.493 0.000 0.899 102 L HN 0.359 nan 8.230 nan 0.000 0.433 103 E N 0.856 120.826 120.200 -0.383 0.000 2.072 103 E HA -0.218 4.116 4.350 -0.027 0.000 0.191 103 E C 2.217 178.753 176.600 -0.107 0.000 0.985 103 E CA 1.158 57.444 56.400 -0.191 0.000 0.801 103 E CB -0.242 29.404 29.700 -0.090 0.000 0.750 103 E HN 0.450 nan 8.360 nan 0.000 0.452 104 L N 0.081 121.243 121.223 -0.101 0.000 2.083 104 L HA -0.163 4.160 4.340 -0.027 0.000 0.209 104 L C 2.350 179.172 176.870 -0.079 0.000 1.083 104 L CA 0.956 55.744 54.840 -0.087 0.000 0.752 104 L CB -0.081 41.916 42.059 -0.104 0.000 0.899 104 L HN 0.148 nan 8.230 nan 0.000 0.433 105 L N -1.832 119.370 121.223 -0.036 0.000 2.131 105 L HA -0.169 4.155 4.340 -0.027 0.000 0.206 105 L C 2.390 179.544 176.870 0.473 0.000 1.087 105 L CA 0.545 55.523 54.840 0.230 0.000 0.767 105 L CB -0.567 41.561 42.059 0.115 0.000 0.917 105 L HN 0.205 nan 8.230 nan 0.000 0.441 106 Y N 0.119 120.465 120.300 0.075 0.000 2.084 106 Y HA -0.190 4.343 4.550 -0.028 0.000 0.279 106 Y C 2.835 178.744 175.900 0.015 0.000 1.119 106 Y CA 0.946 59.075 58.100 0.049 0.000 1.101 106 Y CB -1.008 37.465 38.460 0.023 0.000 0.989 106 Y HN 0.005 nan 8.280 nan 0.000 0.484 107 R N -0.214 120.390 120.500 0.173 0.000 2.133 107 R HA -0.192 4.132 4.340 -0.027 0.000 0.245 107 R C 2.139 178.417 176.300 -0.037 0.000 1.137 107 R CA 2.656 58.783 56.100 0.045 0.000 0.947 107 R CB -0.576 29.728 30.300 0.007 0.000 0.865 107 R HN 0.347 nan 8.270 nan 0.000 0.437 108 T N -0.687 113.800 114.554 -0.111 0.000 2.777 108 T HA -0.057 4.277 4.350 -0.027 0.000 0.266 108 T C 0.391 174.755 174.700 -0.561 0.000 1.040 108 T CA 1.411 63.287 62.100 -0.374 0.000 1.141 108 T CB -0.188 68.324 68.868 -0.593 0.000 0.868 108 T HN 0.171 nan 8.240 nan 0.000 0.444 109 Y N -0.520 119.794 120.300 0.024 0.000 3.136 109 Y HA 0.550 5.085 4.550 -0.024 0.000 0.366 109 Y C 2.271 178.181 175.900 0.016 0.000 1.255 109 Y CA -0.412 57.705 58.100 0.027 0.000 1.071 109 Y CB -0.632 37.853 38.460 0.043 0.000 1.301 109 Y HN 0.134 nan 8.280 nan 0.000 0.848 110 G N -0.039 108.877 108.800 0.194 0.000 3.799 110 G HA2 -0.392 3.552 3.960 -0.027 0.000 0.223 110 G HA3 -0.392 3.552 3.960 -0.027 0.000 0.223 110 G C 1.153 176.066 174.900 0.022 0.000 1.534 110 G CA 1.476 46.608 45.100 0.053 0.000 1.480 110 G HN 0.550 nan 8.290 nan 0.000 0.698 111 S N 1.763 117.472 115.700 0.016 0.000 2.118 111 S HA 0.233 4.686 4.470 -0.027 0.000 0.160 111 S C 1.100 175.700 174.600 0.001 0.000 1.407 111 S CA 1.198 59.398 58.200 -0.001 0.000 2.425 111 S CB -0.366 62.828 63.200 -0.010 0.000 0.270 111 S HN 0.832 nan 8.310 nan 0.000 0.349 112 E N 1.136 121.331 120.200 -0.008 0.000 2.888 112 E HA 0.395 4.729 4.350 -0.027 0.000 0.271 112 E C -0.448 176.150 176.600 -0.003 0.000 1.527 112 E CA -0.032 56.364 56.400 -0.008 0.000 1.700 112 E CB -0.717 28.973 29.700 -0.016 0.000 1.410 112 E HN 0.113 nan 8.360 nan 0.000 0.445 113 S N -0.315 115.394 115.700 0.015 0.000 2.542 113 S HA 0.379 4.832 4.470 -0.027 0.000 0.293 113 S C 0.708 175.340 174.600 0.053 0.000 1.089 113 S CA -0.559 57.666 58.200 0.043 0.000 0.961 113 S CB 1.430 64.678 63.200 0.080 0.000 1.062 113 S HN 0.316 nan 8.310 nan 0.000 0.483 114 S N 0.967 116.704 115.700 0.062 0.000 2.439 114 S HA 0.099 4.552 4.470 -0.027 0.000 0.224 114 S C 0.525 175.166 174.600 0.068 0.000 1.029 114 S CA 0.042 58.273 58.200 0.053 0.000 0.946 114 S CB -0.030 63.203 63.200 0.054 0.000 0.797 114 S HN 0.444 nan 8.310 nan 0.000 0.504 115 V N 3.935 123.919 119.914 0.118 0.000 2.385 115 V HA 0.335 4.439 4.120 -0.027 0.000 0.269 115 V C -0.487 175.688 176.094 0.135 0.000 1.043 115 V CA -0.400 61.982 62.300 0.136 0.000 0.906 115 V CB 1.041 33.014 31.823 0.250 0.000 0.995 115 V HN 0.398 nan 8.190 nan 0.000 0.467 116 Q N 5.048 124.873 119.800 0.042 0.000 2.345 116 Q HA 0.580 4.904 4.340 -0.027 0.000 0.268 116 Q C -0.372 175.597 176.000 -0.053 0.000 1.054 116 Q CA -0.667 55.143 55.803 0.013 0.000 0.835 116 Q CB 3.133 31.875 28.738 0.007 0.000 1.339 116 Q HN 0.819 nan 8.270 nan 0.000 0.447 117 I N -0.453 120.082 120.570 -0.058 0.000 2.440 117 I HA 0.295 4.449 4.170 -0.027 0.000 0.294 117 I C -0.021 176.061 176.117 -0.057 0.000 0.995 117 I CA -0.233 61.018 61.300 -0.082 0.000 1.306 117 I CB 1.538 39.496 38.000 -0.069 0.000 1.407 117 I HN 0.719 nan 8.210 nan 0.000 0.501 118 N N 5.862 124.523 118.700 -0.065 0.000 2.395 118 N HA 0.197 4.921 4.740 -0.027 0.000 0.237 118 N C -0.047 175.424 175.510 -0.065 0.000 1.063 118 N CA -0.507 52.499 53.050 -0.074 0.000 1.187 118 N CB 0.748 39.170 38.487 -0.108 0.000 1.551 118 N HN 0.637 nan 8.380 nan 0.000 0.621 119 R N 0.888 121.342 120.500 -0.076 0.000 2.368 119 R HA 0.481 4.805 4.340 -0.027 0.000 0.302 119 R C -0.572 175.628 176.300 -0.166 0.000 1.002 119 R CA -0.388 55.634 56.100 -0.130 0.000 0.929 119 R CB 1.945 32.146 30.300 -0.165 0.000 1.073 119 R HN 0.403 nan 8.270 nan 0.000 0.464 120 I N 4.259 124.669 120.570 -0.267 0.000 2.330 120 I HA 0.277 4.431 4.170 -0.027 0.000 0.289 120 I C -0.668 175.201 176.117 -0.413 0.000 1.001 120 I CA -0.415 60.761 61.300 -0.206 0.000 1.193 120 I CB 0.740 38.688 38.000 -0.086 0.000 1.345 120 I HN 0.385 nan 8.210 nan 0.000 0.461 121 F N 5.254 125.231 119.950 0.044 0.000 2.450 121 F HA 0.463 4.974 4.527 -0.027 0.000 0.332 121 F C 0.172 176.009 175.800 0.061 0.000 1.093 121 F CA -0.913 57.119 58.000 0.055 0.000 1.003 121 F CB 1.862 40.873 39.000 0.019 0.000 1.151 121 F HN 0.018 nan 8.300 nan 0.000 0.474 122 V N 4.886 124.964 119.914 0.274 0.000 2.347 122 V HA 0.228 4.332 4.120 -0.027 0.000 0.280 122 V C 0.740 177.055 176.094 0.369 0.000 1.021 122 V CA -0.482 61.965 62.300 0.245 0.000 0.847 122 V CB 1.195 33.142 31.823 0.206 0.000 0.990 122 V HN 0.831 nan 8.190 nan 0.000 0.444 123 I N 1.660 122.404 120.570 0.290 0.000 4.057 123 I HA 0.741 4.895 4.170 -0.027 0.000 0.334 123 I C 0.725 176.908 176.117 0.109 0.000 1.308 123 I CA 0.439 61.943 61.300 0.341 0.000 1.125 123 I CB 0.536 38.780 38.000 0.407 0.000 1.034 123 I HN 0.746 nan 8.210 nan 0.000 0.401 124 G N 0.383 109.037 108.800 -0.243 0.000 2.347 124 G HA2 0.271 4.215 3.960 -0.027 0.000 0.341 124 G HA3 0.271 4.215 3.960 -0.027 0.000 0.341 124 G C -0.436 174.229 174.900 -0.392 0.000 1.287 124 G CA -0.529 44.100 45.100 -0.785 0.000 0.984 124 G HN 0.463 nan 8.290 nan 0.000 0.526 125 G N -1.322 107.239 108.800 -0.398 0.000 2.695 125 G HA2 0.705 4.649 3.960 -0.027 0.000 0.213 125 G HA3 0.705 4.649 3.960 -0.027 0.000 0.213 125 G C 1.648 176.269 174.900 -0.465 0.000 1.406 125 G CA 1.178 46.002 45.100 -0.460 0.000 1.049 125 G HN 1.937 nan 8.290 nan 0.000 0.573 126 A N -1.171 121.575 122.820 -0.123 0.000 1.948 126 A HA -0.142 4.162 4.320 -0.027 0.000 0.220 126 A C 2.256 179.833 177.584 -0.013 0.000 1.177 126 A CA 2.344 54.405 52.037 0.041 0.000 0.636 126 A CB -0.544 18.492 19.000 0.060 0.000 0.815 126 A HN 0.618 nan 8.150 nan 0.000 0.449 127 Q N -1.704 118.067 119.800 -0.049 0.000 2.096 127 Q HA -0.002 4.321 4.340 -0.027 0.000 0.197 127 Q C 2.059 178.038 176.000 -0.035 0.000 0.964 127 Q CA 1.187 56.970 55.803 -0.033 0.000 0.838 127 Q CB -0.145 28.578 28.738 -0.026 0.000 0.906 127 Q HN 0.585 nan 8.270 nan 0.000 0.444 128 L N -0.544 120.631 121.223 -0.080 0.000 2.156 128 L HA -0.117 4.207 4.340 -0.027 0.000 0.208 128 L C 1.653 178.529 176.870 0.009 0.000 1.095 128 L CA 1.415 56.219 54.840 -0.060 0.000 0.770 128 L CB -0.289 41.710 42.059 -0.099 0.000 0.914 128 L HN 0.183 nan 8.230 nan 0.000 0.439 129 Y N 0.204 120.497 120.300 -0.013 0.000 2.224 129 Y HA -0.249 4.285 4.550 -0.028 0.000 0.289 129 Y C 2.611 178.430 175.900 -0.135 0.000 1.146 129 Y CA 1.589 59.665 58.100 -0.040 0.000 1.182 129 Y CB -0.717 37.691 38.460 -0.086 0.000 0.983 129 Y HN 0.289 nan 8.280 nan 0.000 0.524 130 K N 0.320 120.730 120.400 0.017 0.000 2.057 130 K HA -0.069 4.234 4.320 -0.027 0.000 0.206 130 K C 2.188 178.790 176.600 0.003 0.000 1.050 130 K CA 1.426 57.682 56.287 -0.051 0.000 0.935 130 K CB -0.431 32.040 32.500 -0.048 0.000 0.715 130 K HN 0.084 nan 8.250 nan 0.000 0.439 131 A N 0.622 123.460 122.820 0.031 0.000 1.929 131 A HA 0.084 4.388 4.320 -0.027 0.000 0.216 131 A C 2.342 179.978 177.584 0.087 0.000 1.176 131 A CA 1.545 53.615 52.037 0.055 0.000 0.628 131 A CB -0.870 18.157 19.000 0.044 0.000 0.816 131 A HN 0.469 nan 8.150 nan 0.000 0.444 132 A N -1.494 121.382 122.820 0.092 0.000 2.066 132 A HA 0.062 4.366 4.320 -0.027 0.000 0.218 132 A C 1.989 179.655 177.584 0.137 0.000 1.157 132 A CA 1.442 53.543 52.037 0.107 0.000 0.670 132 A CB -0.338 18.731 19.000 0.114 0.000 0.804 132 A HN 0.385 nan 8.150 nan 0.000 0.453 133 M N -0.238 119.425 119.600 0.105 0.000 2.388 133 M HA 0.013 4.477 4.480 -0.027 0.000 0.265 133 M C 0.380 176.738 176.300 0.096 0.000 1.088 133 M CA 0.979 56.334 55.300 0.092 0.000 1.134 133 M CB -0.776 31.821 32.600 -0.006 0.000 1.384 133 M HN 0.242 nan 8.290 nan 0.000 0.447 134 D N -1.637 118.818 120.400 0.091 0.000 2.349 134 D HA 0.029 4.653 4.640 -0.027 0.000 0.214 134 D C 0.189 176.546 176.300 0.095 0.000 1.063 134 D CA 0.225 54.273 54.000 0.080 0.000 0.847 134 D CB -0.149 40.686 40.800 0.059 0.000 0.933 134 D HN 0.336 nan 8.370 nan 0.000 0.513 135 H N 1.725 120.817 119.070 0.037 0.000 2.668 135 H HA 0.130 4.670 4.556 -0.026 0.000 0.303 135 H C -1.319 174.026 175.328 0.028 0.000 1.074 135 H CA -1.406 54.659 56.048 0.028 0.000 1.406 135 H CB 1.543 31.321 29.762 0.027 0.000 1.442 135 H HN -0.195 nan 8.280 nan 0.000 0.482 136 P HA -0.156 nan 4.420 nan 0.000 0.226 136 P C 0.502 177.841 177.300 0.064 0.000 1.146 136 P CA 0.896 63.951 63.100 -0.075 0.000 0.773 136 P CB 0.416 32.022 31.700 -0.158 0.000 0.772 137 K N -1.020 119.588 120.400 0.347 0.000 2.353 137 K HA 0.181 4.485 4.320 -0.027 0.000 0.195 137 K C 0.737 177.450 176.600 0.189 0.000 1.031 137 K CA -0.440 56.028 56.287 0.301 0.000 1.079 137 K CB -0.399 32.313 32.500 0.352 0.000 0.857 137 K HN 0.144 nan 8.250 nan 0.000 0.535 138 L N 3.246 124.587 121.223 0.198 0.000 2.385 138 L HA 0.067 4.391 4.340 -0.027 0.000 0.281 138 L C 0.022 176.973 176.870 0.135 0.000 1.106 138 L CA 0.983 55.908 54.840 0.141 0.000 0.856 138 L CB 0.496 42.660 42.059 0.174 0.000 1.186 138 L HN 0.250 nan 8.230 nan 0.000 0.453 139 D N 4.560 125.020 120.400 0.102 0.000 2.500 139 D HA 0.066 4.690 4.640 -0.027 0.000 0.218 139 D C 0.467 176.857 176.300 0.149 0.000 1.140 139 D CA -0.140 53.892 54.000 0.052 0.000 0.830 139 D CB 0.728 41.528 40.800 0.001 0.000 1.055 139 D HN 0.463 nan 8.370 nan 0.000 0.512 140 R N 0.139 120.736 120.500 0.162 0.000 2.651 140 R HA 0.611 4.934 4.340 -0.027 0.000 0.278 140 R C -1.632 174.659 176.300 -0.015 0.000 1.010 140 R CA -0.646 55.508 56.100 0.089 0.000 0.896 140 R CB 1.768 31.941 30.300 -0.212 0.000 1.211 140 R HN -0.068 nan 8.270 nan 0.000 0.456 141 I N 4.725 125.249 120.570 -0.076 0.000 2.418 141 I HA 0.325 4.479 4.170 -0.027 0.000 0.287 141 I C -0.348 175.691 176.117 -0.130 0.000 1.008 141 I CA -0.824 60.297 61.300 -0.298 0.000 1.104 141 I CB 1.949 39.429 38.000 -0.867 0.000 1.264 141 I HN 0.399 nan 8.210 nan 0.000 0.438 142 M N 6.130 125.689 119.600 -0.068 0.000 2.151 142 M HA 0.481 4.945 4.480 -0.027 0.000 0.349 142 M C -0.137 176.209 176.300 0.077 0.000 1.284 142 M CA -0.277 55.063 55.300 0.066 0.000 1.173 142 M CB 0.623 33.302 32.600 0.132 0.000 1.469 142 M HN 0.567 nan 8.290 nan 0.000 0.439 143 A N 3.121 126.011 122.820 0.116 0.000 2.331 143 A HA 0.787 5.091 4.320 -0.027 0.000 0.320 143 A C -0.095 177.567 177.584 0.130 0.000 1.138 143 A CA -0.527 51.550 52.037 0.067 0.000 0.790 143 A CB 0.826 19.854 19.000 0.046 0.000 1.206 143 A HN 0.663 nan 8.150 nan 0.000 0.470 144 T N 3.855 118.443 114.554 0.057 0.000 2.767 144 T HA 0.486 4.820 4.350 -0.027 0.000 0.284 144 T C -0.061 174.506 174.700 -0.221 0.000 0.973 144 T CA -0.175 61.915 62.100 -0.017 0.000 0.996 144 T CB 0.444 69.292 68.868 -0.033 0.000 0.927 144 T HN 0.419 nan 8.240 nan 0.000 0.456 145 I N 4.218 124.615 120.570 -0.288 0.000 2.312 145 I HA 0.364 4.517 4.170 -0.027 0.000 0.290 145 I C -0.438 175.328 176.117 -0.584 0.000 1.008 145 I CA -0.850 60.154 61.300 -0.494 0.000 1.226 145 I CB 0.940 38.595 38.000 -0.575 0.000 1.371 145 I HN 0.525 nan 8.210 nan 0.000 0.468 146 I N 7.244 127.466 120.570 -0.579 0.000 2.307 146 I HA 0.153 4.307 4.170 -0.027 0.000 0.287 146 I C -0.327 175.613 176.117 -0.294 0.000 1.054 146 I CA -0.311 60.726 61.300 -0.438 0.000 1.218 146 I CB 0.198 37.798 38.000 -0.667 0.000 1.398 146 I HN 0.252 nan 8.210 nan 0.000 0.475 147 Y N 6.627 126.899 120.300 -0.047 0.000 2.623 147 Y HA 0.402 4.934 4.550 -0.030 0.000 0.341 147 Y C 0.452 176.371 175.900 0.031 0.000 1.292 147 Y CA -0.067 58.022 58.100 -0.019 0.000 1.840 147 Y CB -0.361 38.080 38.460 -0.032 0.000 1.865 147 Y HN 0.330 nan 8.280 nan 0.000 0.440 148 K N 0.423 120.908 120.400 0.141 0.000 2.598 148 K HA 0.088 4.392 4.320 -0.027 0.000 0.271 148 K C -1.528 175.131 176.600 0.099 0.000 0.947 148 K CA -0.755 55.600 56.287 0.113 0.000 0.854 148 K CB 2.173 34.747 32.500 0.123 0.000 1.401 148 K HN 0.150 nan 8.250 nan 0.000 0.415 149 D N 2.512 122.967 120.400 0.091 0.000 3.110 149 D HA 0.259 4.883 4.640 -0.027 0.000 0.254 149 D C 0.074 176.457 176.300 0.137 0.000 1.283 149 D CA -0.254 53.812 54.000 0.110 0.000 0.944 149 D CB -0.253 40.607 40.800 0.099 0.000 1.066 149 D HN 0.313 nan 8.370 nan 0.000 0.496 150 I N 1.108 121.778 120.570 0.167 0.000 2.710 150 I HA -0.003 4.151 4.170 -0.027 0.000 0.286 150 I C 0.797 177.047 176.117 0.222 0.000 1.181 150 I CA -0.142 61.285 61.300 0.211 0.000 1.430 150 I CB 0.343 38.547 38.000 0.339 0.000 1.367 150 I HN 0.239 nan 8.210 nan 0.000 0.577 151 H N 5.473 124.606 119.070 0.105 0.000 2.767 151 H HA 0.333 4.873 4.556 -0.027 0.000 0.316 151 H C -0.859 174.492 175.328 0.038 0.000 1.059 151 H CA -0.050 56.049 56.048 0.085 0.000 1.461 151 H CB 0.599 30.404 29.762 0.071 0.000 1.475 151 H HN 0.649 nan 8.280 nan 0.000 0.531 152 C N 3.770 122.826 119.300 -0.407 0.000 2.971 152 C HA 0.246 4.690 4.460 -0.027 0.000 0.310 152 C C 0.572 175.235 174.990 -0.545 0.000 1.285 152 C CA -0.456 58.291 59.018 -0.453 0.000 1.593 152 C CB 1.823 29.280 27.740 -0.472 0.000 2.076 152 C HN 1.023 nan 8.230 nan 0.000 0.472 153 D N -0.778 119.396 120.400 -0.376 0.000 2.479 153 D HA 0.228 4.852 4.640 -0.027 0.000 0.216 153 D C -0.263 176.001 176.300 -0.060 0.000 1.110 153 D CA 0.173 54.089 54.000 -0.140 0.000 0.841 153 D CB 0.169 40.929 40.800 -0.066 0.000 1.040 153 D HN 0.265 nan 8.370 nan 0.000 0.505 154 V N 0.738 120.491 119.914 -0.268 0.000 2.555 154 V HA 0.499 4.603 4.120 -0.027 0.000 0.302 154 V C -0.950 174.884 176.094 -0.433 0.000 1.038 154 V CA -0.873 61.342 62.300 -0.140 0.000 0.887 154 V CB 1.451 33.236 31.823 -0.063 0.000 0.991 154 V HN -0.022 nan 8.190 nan 0.000 0.434 155 F N 2.475 122.478 119.950 0.087 0.000 2.522 155 F HA 0.568 5.079 4.527 -0.026 0.000 0.324 155 F C -0.152 175.752 175.800 0.172 0.000 1.077 155 F CA -0.733 57.354 58.000 0.144 0.000 0.944 155 F CB 1.788 40.847 39.000 0.098 0.000 1.175 155 F HN 0.466 nan 8.300 nan 0.000 0.468 156 F N 5.689 125.834 119.950 0.325 0.000 2.495 156 F HA 0.262 4.775 4.527 -0.023 0.000 0.365 156 F C -1.236 174.659 175.800 0.159 0.000 1.090 156 F CA -2.127 56.010 58.000 0.229 0.000 1.235 156 F CB 0.856 40.005 39.000 0.247 0.000 1.119 156 F HN 0.260 nan 8.300 nan 0.000 0.562 157 P HA -0.048 nan 4.420 nan 0.000 0.237 157 P C -0.436 176.697 177.300 -0.278 0.000 1.178 157 P CA 0.858 63.748 63.100 -0.350 0.000 0.766 157 P CB 0.469 31.957 31.700 -0.353 0.000 0.876 158 L N 0.135 121.215 121.223 -0.239 0.000 2.441 158 L HA 0.313 4.637 4.340 -0.027 0.000 0.270 158 L C -0.028 176.802 176.870 -0.067 0.000 0.973 158 L CA -0.522 54.272 54.840 -0.076 0.000 0.842 158 L CB 2.132 44.127 42.059 -0.106 0.000 1.239 158 L HN -0.346 nan 8.230 nan 0.000 0.406 159 K N 5.600 125.836 120.400 -0.274 0.000 2.121 159 K HA 0.081 4.384 4.320 -0.027 0.000 0.235 159 K C 0.916 177.491 176.600 -0.042 0.000 1.200 159 K CA 0.008 55.959 56.287 -0.559 0.000 1.115 159 K CB -0.284 31.936 32.500 -0.467 0.000 1.474 159 K HN 0.614 nan 8.250 nan 0.000 0.295 160 F N 0.259 120.088 119.950 -0.201 0.000 2.216 160 F HA -0.124 4.385 4.527 -0.029 0.000 0.300 160 F C 1.423 177.084 175.800 -0.231 0.000 1.085 160 F CA 0.652 58.427 58.000 -0.375 0.000 1.326 160 F CB -0.097 38.330 39.000 -0.955 0.000 1.027 160 F HN 0.090 nan 8.300 nan 0.000 0.497 161 R N 0.505 120.557 120.500 -0.747 0.000 2.276 161 R HA 0.012 4.336 4.340 -0.027 0.000 0.196 161 R C 0.594 176.905 176.300 0.017 0.000 0.961 161 R CA 0.390 56.157 56.100 -0.555 0.000 1.024 161 R CB -0.489 29.338 30.300 -0.788 0.000 0.940 161 R HN 0.337 nan 8.270 nan 0.000 0.480 162 D N 1.230 121.714 120.400 0.139 0.000 2.358 162 D HA -0.038 4.586 4.640 -0.027 0.000 0.244 162 D C 0.736 177.158 176.300 0.204 0.000 1.163 162 D CA 0.137 54.242 54.000 0.174 0.000 0.945 162 D CB 1.223 42.119 40.800 0.160 0.000 1.152 162 D HN -0.161 nan 8.370 nan 0.000 0.451 163 K N 0.941 121.427 120.400 0.143 0.000 2.057 163 K HA -0.200 4.104 4.320 -0.027 0.000 0.207 163 K C 1.780 178.425 176.600 0.074 0.000 1.049 163 K CA 1.733 58.088 56.287 0.114 0.000 0.931 163 K CB -0.099 32.443 32.500 0.070 0.000 0.714 163 K HN 0.582 nan 8.250 nan 0.000 0.440 164 E N -1.028 119.174 120.200 0.003 0.000 2.284 164 E HA -0.217 4.117 4.350 -0.027 0.000 0.200 164 E C 0.634 177.032 176.600 -0.337 0.000 1.008 164 E CA 1.307 57.596 56.400 -0.186 0.000 0.829 164 E CB -0.287 29.244 29.700 -0.282 0.000 0.744 164 E HN 0.506 nan 8.360 nan 0.000 0.491 165 W N 0.970 122.368 121.300 0.164 0.000 2.818 165 W HA 0.250 4.894 4.660 -0.026 0.000 0.403 165 W C 1.578 178.271 176.519 0.290 0.000 0.991 165 W CA 0.109 57.604 57.345 0.251 0.000 1.925 165 W CB 0.633 30.335 29.460 0.403 0.000 1.166 165 W HN 0.070 nan 8.180 nan 0.000 0.605 166 S N -0.839 115.076 115.700 0.358 0.000 2.453 166 S HA -0.154 4.300 4.470 -0.027 0.000 0.231 166 S C 1.691 176.434 174.600 0.239 0.000 1.005 166 S CA 1.248 59.639 58.200 0.318 0.000 0.949 166 S CB -0.616 62.719 63.200 0.224 0.000 0.774 166 S HN 0.171 nan 8.310 nan 0.000 0.510 167 S N 0.966 116.775 115.700 0.182 0.000 2.558 167 S HA 0.186 4.640 4.470 -0.027 0.000 0.217 167 S C 1.563 176.237 174.600 0.123 0.000 0.975 167 S CA 0.259 58.532 58.200 0.122 0.000 0.912 167 S CB -0.018 63.224 63.200 0.070 0.000 0.776 167 S HN 0.564 nan 8.310 nan 0.000 0.526 168 V N -1.264 118.766 119.914 0.193 0.000 2.743 168 V HA 0.464 4.568 4.120 -0.027 0.000 0.237 168 V C -0.317 175.728 176.094 -0.083 0.000 1.113 168 V CA -0.345 61.972 62.300 0.028 0.000 1.141 168 V CB -0.278 31.567 31.823 0.038 0.000 0.873 168 V HN 0.490 nan 8.190 nan 0.000 0.486 169 W N 2.182 123.688 121.300 0.342 0.000 2.417 169 W HA 0.709 5.351 4.660 -0.029 0.000 0.317 169 W C -0.116 176.661 176.519 0.429 0.000 1.121 169 W CA -0.615 56.974 57.345 0.407 0.000 1.208 169 W CB 1.207 31.004 29.460 0.562 0.000 1.253 169 W HN -0.026 nan 8.180 nan 0.000 0.533 170 K N 2.618 123.310 120.400 0.487 0.000 2.371 170 K HA 0.314 4.618 4.320 -0.027 0.000 0.251 170 K C -0.946 175.521 176.600 -0.220 0.000 0.934 170 K CA -1.321 55.044 56.287 0.129 0.000 0.798 170 K CB 2.563 35.098 32.500 0.058 0.000 1.204 170 K HN 0.419 nan 8.250 nan 0.000 0.427 171 K N 3.017 123.004 120.400 -0.687 0.000 2.258 171 K HA 0.104 4.408 4.320 -0.027 0.000 0.284 171 K C -0.292 176.034 176.600 -0.457 0.000 1.051 171 K CA -0.222 55.406 56.287 -1.099 0.000 0.923 171 K CB 0.785 32.513 32.500 -1.286 0.000 1.046 171 K HN 0.394 nan 8.250 nan 0.000 0.474 172 E N 2.987 122.985 120.200 -0.337 0.000 2.292 172 E HA 0.177 4.511 4.350 -0.027 0.000 0.258 172 E C -0.410 176.115 176.600 -0.125 0.000 1.115 172 E CA -0.556 55.744 56.400 -0.168 0.000 0.929 172 E CB 0.738 30.369 29.700 -0.116 0.000 1.161 172 E HN 0.491 nan 8.360 nan 0.000 0.453 173 K N 1.041 121.404 120.400 -0.062 0.000 2.295 173 K HA 0.014 4.318 4.320 -0.027 0.000 0.270 173 K C 1.274 177.863 176.600 -0.020 0.000 1.011 173 K CA -0.188 56.093 56.287 -0.010 0.000 0.953 173 K CB 0.657 33.168 32.500 0.018 0.000 0.956 173 K HN 0.500 nan 8.250 nan 0.000 0.477 174 H N 2.040 121.079 119.070 -0.051 0.000 2.352 174 H HA -0.152 4.375 4.556 -0.048 0.000 0.299 174 H C 1.797 177.113 175.328 -0.020 0.000 1.097 174 H CA 2.576 58.566 56.048 -0.095 0.000 1.311 174 H CB 0.318 29.895 29.762 -0.309 0.000 1.377 174 H HN 0.742 nan 8.280 nan 0.000 0.504 175 S N 0.605 116.352 115.700 0.078 0.000 2.400 175 S HA -0.198 4.255 4.470 -0.027 0.000 0.232 175 S C 1.660 176.268 174.600 0.013 0.000 1.025 175 S CA 1.707 59.945 58.200 0.064 0.000 0.993 175 S CB -0.361 62.885 63.200 0.076 0.000 0.808 175 S HN 0.687 nan 8.310 nan 0.000 0.478 176 D N 0.628 121.025 120.400 -0.005 0.000 2.348 176 D HA 0.074 4.698 4.640 -0.027 0.000 0.211 176 D C 1.729 178.031 176.300 0.004 0.000 0.998 176 D CA 0.096 54.107 54.000 0.017 0.000 0.873 176 D CB -0.274 40.545 40.800 0.031 0.000 0.925 176 D HN 0.402 nan 8.370 nan 0.000 0.524 177 L N 1.251 122.413 121.223 -0.101 0.000 1.973 177 L HA -0.043 4.281 4.340 -0.027 0.000 0.208 177 L C 1.898 178.724 176.870 -0.074 0.000 1.073 177 L CA 1.912 56.678 54.840 -0.123 0.000 0.746 177 L CB -1.109 40.786 42.059 -0.273 0.000 0.891 177 L HN 0.057 nan 8.230 nan 0.000 0.433 178 E N -0.309 119.802 120.200 -0.149 0.000 2.058 178 E HA -0.251 4.083 4.350 -0.027 0.000 0.194 178 E C 2.201 178.770 176.600 -0.052 0.000 0.997 178 E CA 1.555 57.907 56.400 -0.080 0.000 0.801 178 E CB -0.537 29.148 29.700 -0.024 0.000 0.746 178 E HN 0.659 nan 8.360 nan 0.000 0.450 179 S N 0.412 116.111 115.700 -0.001 0.000 2.383 179 S HA -0.226 4.228 4.470 -0.027 0.000 0.229 179 S C 1.697 176.335 174.600 0.063 0.000 1.030 179 S CA 1.278 59.493 58.200 0.026 0.000 1.002 179 S CB -0.373 62.858 63.200 0.052 0.000 0.829 179 S HN 0.541 nan 8.310 nan 0.000 0.467 180 W N 2.204 123.466 121.300 -0.063 0.000 2.409 180 W HA 0.001 4.636 4.660 -0.040 0.000 0.299 180 W C 2.237 178.705 176.519 -0.086 0.000 1.203 180 W CA 1.984 59.316 57.345 -0.020 0.000 1.298 180 W CB -0.665 28.799 29.460 0.007 0.000 1.127 180 W HN 0.272 nan 8.180 nan 0.000 0.528 181 V N -0.162 119.734 119.914 -0.031 0.000 2.295 181 V HA 0.434 4.538 4.120 -0.027 0.000 0.212 181 V C 1.243 176.684 176.094 -1.089 0.000 1.025 181 V CA 2.164 64.229 62.300 -0.392 0.000 1.060 181 V CB -0.747 30.930 31.823 -0.244 0.000 0.674 181 V HN 0.313 nan 8.190 nan 0.000 0.470 182 G N -0.657 107.592 108.800 -0.919 0.000 3.249 182 G HA2 0.170 4.114 3.960 -0.027 0.000 0.124 182 G HA3 0.170 4.114 3.960 -0.027 0.000 0.124 182 G C 0.526 175.207 174.900 -0.366 0.000 1.128 182 G CA 0.773 45.372 45.100 -0.834 0.000 1.461 182 G HN 1.433 nan 8.290 nan 0.000 0.683 183 T N 1.256 115.616 114.554 -0.323 0.000 2.819 183 T HA 0.074 4.407 4.350 -0.027 0.000 0.320 183 T C 0.289 174.937 174.700 -0.087 0.000 1.044 183 T CA 0.954 62.967 62.100 -0.145 0.000 1.135 183 T CB 0.042 68.831 68.868 -0.131 0.000 1.089 183 T HN 0.467 nan 8.240 nan 0.000 0.502 184 K N 1.771 122.161 120.400 -0.016 0.000 2.350 184 K HA 0.466 4.770 4.320 -0.027 0.000 0.279 184 K C -0.470 176.179 176.600 0.082 0.000 1.027 184 K CA -0.677 55.638 56.287 0.046 0.000 0.969 184 K CB 0.906 33.433 32.500 0.045 0.000 0.954 184 K HN 0.500 nan 8.250 nan 0.000 0.474 185 V N 3.685 123.698 119.914 0.165 0.000 2.656 185 V HA 0.246 4.350 4.120 -0.027 0.000 0.307 185 V C -2.404 173.888 176.094 0.331 0.000 1.051 185 V CA -2.647 59.794 62.300 0.234 0.000 0.893 185 V CB 1.542 33.491 31.823 0.209 0.000 0.999 185 V HN 0.662 nan 8.190 nan 0.000 0.426 186 P HA 0.032 nan 4.420 nan 0.000 0.258 186 P C -0.210 177.150 177.300 0.100 0.000 1.172 186 P CA 0.650 63.876 63.100 0.210 0.000 0.762 186 P CB 0.085 31.928 31.700 0.239 0.000 0.764 187 H N 2.450 121.412 119.070 -0.181 0.000 2.309 187 H HA 0.381 4.921 4.556 -0.027 0.000 0.341 187 H C 1.513 176.695 175.328 -0.244 0.000 1.677 187 H CA 0.513 56.272 56.048 -0.481 0.000 1.440 187 H CB 0.005 29.520 29.762 -0.412 0.000 1.693 187 H HN 0.600 nan 8.280 nan 0.000 0.608 188 G N 0.474 109.495 108.800 0.368 0.000 2.427 188 G HA2 -0.344 3.600 3.960 -0.027 0.000 0.967 188 G HA3 -0.344 3.600 3.960 -0.027 0.000 0.967 188 G C -0.606 174.251 174.900 -0.073 0.000 1.394 188 G CA 0.248 45.404 45.100 0.093 0.000 0.874 188 G HN 0.695 nan 8.290 nan 0.000 0.501 189 K N -0.412 119.924 120.400 -0.106 0.000 2.412 189 K HA 0.331 4.635 4.320 -0.027 0.000 0.281 189 K C -0.202 176.255 176.600 -0.239 0.000 1.027 189 K CA 0.365 56.545 56.287 -0.178 0.000 0.989 189 K CB 0.639 33.038 32.500 -0.169 0.000 0.935 189 K HN 0.315 nan 8.250 nan 0.000 0.475 190 I N 2.348 122.676 120.570 -0.404 0.000 2.545 190 I HA 0.194 4.348 4.170 -0.027 0.000 0.292 190 I C -0.281 175.468 176.117 -0.614 0.000 1.040 190 I CA -0.644 60.330 61.300 -0.544 0.000 1.068 190 I CB 1.866 39.360 38.000 -0.843 0.000 1.251 190 I HN 0.537 nan 8.210 nan 0.000 0.424 191 N N 5.725 124.198 118.700 -0.378 0.000 2.430 191 N HA 0.343 5.067 4.740 -0.027 0.000 0.290 191 N C -1.691 173.771 175.510 -0.080 0.000 1.063 191 N CA -0.335 52.596 53.050 -0.198 0.000 0.883 191 N CB 2.419 40.845 38.487 -0.102 0.000 1.465 191 N HN 0.778 nan 8.380 nan 0.000 0.493 192 E N 3.180 123.408 120.200 0.046 0.000 2.291 192 E HA 0.228 4.562 4.350 -0.027 0.000 0.276 192 E C -1.171 175.585 176.600 0.260 0.000 0.896 192 E CA -0.275 56.208 56.400 0.137 0.000 0.774 192 E CB 0.765 30.571 29.700 0.175 0.000 1.227 192 E HN 0.507 nan 8.360 nan 0.000 0.413 193 D N 3.382 123.919 120.400 0.229 0.000 2.772 193 D HA -0.209 4.415 4.640 -0.027 0.000 0.233 193 D C 0.743 177.215 176.300 0.287 0.000 1.143 193 D CA 1.748 55.918 54.000 0.284 0.000 0.700 193 D CB -1.319 39.695 40.800 0.356 0.000 1.076 193 D HN 1.023 nan 8.370 nan 0.000 0.430 194 G N -1.397 107.503 108.800 0.167 0.000 2.217 194 G HA2 -0.321 3.623 3.960 -0.027 0.000 0.246 194 G HA3 -0.321 3.623 3.960 -0.027 0.000 0.246 194 G C 0.150 175.065 174.900 0.025 0.000 0.990 194 G CA 0.322 45.433 45.100 0.020 0.000 0.627 194 G HN 0.367 nan 8.290 nan 0.000 0.522 195 F N 1.288 121.265 119.950 0.044 0.000 2.458 195 F HA 0.717 5.231 4.527 -0.023 0.000 0.330 195 F C 0.043 175.853 175.800 0.017 0.000 1.082 195 F CA -2.217 55.812 58.000 0.048 0.000 0.995 195 F CB 1.054 40.094 39.000 0.066 0.000 1.170 195 F HN -0.123 nan 8.300 nan 0.000 0.478 196 D N 0.932 121.472 120.400 0.234 0.000 2.303 196 D HA 0.447 5.071 4.640 -0.027 0.000 0.236 196 D C -1.073 175.340 176.300 0.188 0.000 1.068 196 D CA -0.001 54.045 54.000 0.077 0.000 0.830 196 D CB 0.918 41.725 40.800 0.012 0.000 1.109 196 D HN 0.457 nan 8.370 nan 0.000 0.496 197 Y N -0.405 119.877 120.300 -0.029 0.000 2.609 197 Y HA 0.759 5.287 4.550 -0.036 0.000 0.342 197 Y C -0.824 174.914 175.900 -0.271 0.000 1.058 197 Y CA -1.259 56.727 58.100 -0.189 0.000 1.055 197 Y CB 1.470 39.671 38.460 -0.432 0.000 1.292 197 Y HN 0.203 nan 8.280 nan 0.000 0.476 198 E N 0.845 120.955 120.200 -0.150 0.000 2.366 198 E HA 0.498 4.831 4.350 -0.027 0.000 0.278 198 E C -2.192 174.238 176.600 -0.283 0.000 0.923 198 E CA -0.911 55.340 56.400 -0.249 0.000 0.761 198 E CB 1.723 31.472 29.700 0.080 0.000 1.231 198 E HN 0.514 nan 8.360 nan 0.000 0.443 199 F N 2.155 122.096 119.950 -0.016 0.000 2.405 199 F HA 0.387 4.913 4.527 -0.001 0.000 0.355 199 F C 0.299 176.117 175.800 0.030 0.000 1.121 199 F CA -0.416 57.528 58.000 -0.094 0.000 1.112 199 F CB 1.153 40.011 39.000 -0.236 0.000 1.126 199 F HN 0.307 nan 8.300 nan 0.000 0.481 200 E N 2.872 123.238 120.200 0.277 0.000 2.336 200 E HA 0.551 4.885 4.350 -0.027 0.000 0.267 200 E C -1.114 175.630 176.600 0.240 0.000 0.906 200 E CA -1.151 55.394 56.400 0.242 0.000 0.781 200 E CB 3.260 33.184 29.700 0.373 0.000 1.261 200 E HN 0.553 nan 8.360 nan 0.000 0.436 201 M N 2.040 121.712 119.600 0.119 0.000 2.190 201 M HA 0.418 4.882 4.480 -0.027 0.000 0.312 201 M C -2.177 174.136 176.300 0.022 0.000 0.990 201 M CA -0.509 54.831 55.300 0.067 0.000 0.927 201 M CB 0.981 33.550 32.600 -0.052 0.000 1.571 201 M HN 0.506 nan 8.290 nan 0.000 0.427 202 W N 3.299 124.593 121.300 -0.010 0.000 2.587 202 W HA 0.673 5.315 4.660 -0.030 0.000 0.324 202 W C -0.309 176.342 176.519 0.219 0.000 1.040 202 W CA -0.130 57.286 57.345 0.118 0.000 1.222 202 W CB 2.100 31.637 29.460 0.128 0.000 1.381 202 W HN 0.663 nan 8.180 nan 0.000 0.483 203 T N 0.500 115.334 114.554 0.468 0.000 2.903 203 T HA 0.882 5.216 4.350 -0.027 0.000 0.299 203 T C -0.641 174.143 174.700 0.140 0.000 1.093 203 T CA -1.160 61.120 62.100 0.299 0.000 1.002 203 T CB 2.359 71.261 68.868 0.056 0.000 1.127 203 T HN 0.608 nan 8.240 nan 0.000 0.488 204 R N 0.549 120.913 120.500 -0.226 0.000 2.912 204 R HA 0.818 5.142 4.340 -0.027 0.000 0.262 204 R C -1.695 174.437 176.300 -0.280 0.000 1.057 204 R CA -0.888 54.887 56.100 -0.543 0.000 0.981 204 R CB 1.211 30.689 30.300 -1.370 0.000 1.201 204 R HN 0.450 nan 8.270 nan 0.000 0.484 205 D N 1.094 121.356 120.400 -0.229 0.000 2.192 205 D HA 0.367 4.991 4.640 -0.027 0.000 0.246 205 D C 0.032 176.261 176.300 -0.119 0.000 1.042 205 D CA -0.478 53.448 54.000 -0.122 0.000 0.847 205 D CB 1.587 42.342 40.800 -0.075 0.000 1.186 205 D HN 0.363 nan 8.370 nan 0.000 0.461 206 L N 0.000 121.177 121.223 -0.076 0.000 2.949 206 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 206 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 206 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502