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 1fsi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEEVKKDVYS VWALPDEESE PRFKKLMEAL RSEFTGPRFV PHVTVAVSAY DATA SEQUENCE LTADEAKKMF ESAcDGLKAY TATVDRVSTG TFFFQCVFLL LQTTPEVMEA DATA SEQUENCE GEHcXXXXXc SXXTPYMPHL SLLYAELTEE EKKNAQEKAY TLDSSLDGLS DATA SEQUENCE FRLNRLALCK TDTEDKTLET WETVAVcNLN P 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 2.880 123.083 120.200 0.005 0.000 2.244 2 E HA 0.345 4.695 4.350 -0.000 0.000 0.260 2 E C -1.406 175.199 176.600 0.009 0.000 0.884 2 E CA -0.414 55.989 56.400 0.006 0.000 0.777 2 E CB 1.963 31.665 29.700 0.004 0.000 1.197 2 E HN 0.652 nan 8.360 nan 0.000 0.416 3 E N 2.227 122.434 120.200 0.012 0.000 2.289 3 E HA 0.085 4.435 4.350 -0.000 0.000 0.278 3 E C 0.732 177.343 176.600 0.019 0.000 1.032 3 E CA -0.128 56.282 56.400 0.017 0.000 0.854 3 E CB 1.472 31.186 29.700 0.022 0.000 1.046 3 E HN 0.396 nan 8.360 nan 0.000 0.409 4 V N 0.650 120.574 119.914 0.018 0.000 3.612 4 V HA 0.142 4.262 4.120 -0.000 0.000 0.268 4 V C 0.705 176.812 176.094 0.021 0.000 1.365 4 V CA -0.115 62.193 62.300 0.014 0.000 1.044 4 V CB -0.070 31.756 31.823 0.005 0.000 0.820 4 V HN 0.400 nan 8.190 nan 0.000 0.444 5 K N 2.196 122.615 120.400 0.031 0.000 2.298 5 K HA 0.407 4.727 4.320 -0.000 0.000 0.280 5 K C -0.499 176.147 176.600 0.078 0.000 1.032 5 K CA -0.162 56.150 56.287 0.043 0.000 0.958 5 K CB 0.629 33.151 32.500 0.037 0.000 0.978 5 K HN 0.461 nan 8.250 nan 0.000 0.472 6 K N 2.986 123.454 120.400 0.112 0.000 2.477 6 K HA 0.395 4.715 4.320 -0.000 0.000 0.255 6 K C -1.492 175.253 176.600 0.243 0.000 0.952 6 K CA -0.954 55.450 56.287 0.195 0.000 0.826 6 K CB 1.975 34.612 32.500 0.229 0.000 1.331 6 K HN 0.671 nan 8.250 nan 0.000 0.437 7 D N 0.759 121.235 120.400 0.127 0.000 2.599 7 D HA 0.156 4.796 4.640 -0.000 0.000 0.252 7 D C -1.173 174.866 176.300 -0.435 0.000 1.232 7 D CA -0.631 53.253 54.000 -0.194 0.000 0.819 7 D CB 2.400 42.968 40.800 -0.386 0.000 1.401 7 D HN 0.292 nan 8.370 nan 0.000 0.429 8 V N -0.247 119.278 119.914 -0.649 0.000 2.465 8 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 8 V C -1.375 174.427 176.094 -0.486 0.000 1.045 8 V CA 0.031 62.027 62.300 -0.507 0.000 0.938 8 V CB 0.330 31.833 31.823 -0.534 0.000 0.986 8 V HN 0.418 nan 8.190 nan 0.000 0.467 9 Y N 2.756 122.891 120.300 -0.276 0.000 2.496 9 Y HA 0.740 5.290 4.550 -0.000 0.000 0.331 9 Y C 0.753 176.491 175.900 -0.270 0.000 1.140 9 Y CA -0.424 57.506 58.100 -0.284 0.000 1.166 9 Y CB 2.366 40.677 38.460 -0.248 0.000 1.249 9 Y HN 0.765 nan 8.280 nan 0.000 0.479 10 S N 0.875 116.473 115.700 -0.170 0.000 2.526 10 S HA 0.639 5.109 4.470 -0.000 0.000 0.293 10 S C -1.288 173.215 174.600 -0.161 0.000 1.092 10 S CA -0.802 57.299 58.200 -0.165 0.000 0.980 10 S CB 1.676 64.719 63.200 -0.262 0.000 1.048 10 S HN 0.311 nan 8.310 nan 0.000 0.483 11 V N 3.331 123.265 119.914 0.033 0.000 2.417 11 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 11 V C -1.118 175.201 176.094 0.374 0.000 1.024 11 V CA -0.566 61.806 62.300 0.121 0.000 0.861 11 V CB 0.989 32.903 31.823 0.151 0.000 0.985 11 V HN 0.793 nan 8.190 nan 0.000 0.436 12 W N 2.611 123.981 121.300 0.116 0.000 2.573 12 W HA 0.781 5.441 4.660 -0.000 0.000 0.326 12 W C 0.151 176.792 176.519 0.203 0.000 1.049 12 W CA -1.493 55.961 57.345 0.181 0.000 1.220 12 W CB 1.787 31.348 29.460 0.167 0.000 1.373 12 W HN 0.596 nan 8.180 nan 0.000 0.507 13 A N 4.414 127.462 122.820 0.379 0.000 2.290 13 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 13 A C -0.863 176.856 177.584 0.226 0.000 1.202 13 A CA -0.574 51.634 52.037 0.285 0.000 0.837 13 A CB 0.449 19.615 19.000 0.275 0.000 1.139 13 A HN 0.635 nan 8.150 nan 0.000 0.509 14 L N 4.384 125.727 121.223 0.201 0.000 2.317 14 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 14 L C -2.014 174.938 176.870 0.136 0.000 1.024 14 L CA -2.140 52.805 54.840 0.175 0.000 0.810 14 L CB 2.070 44.244 42.059 0.192 0.000 1.240 14 L HN 0.529 nan 8.230 nan 0.000 0.427 15 P HA 0.060 nan 4.420 nan 0.000 0.274 15 P C -1.268 176.125 177.300 0.154 0.000 1.246 15 P CA -0.466 62.757 63.100 0.203 0.000 0.795 15 P CB 0.608 32.435 31.700 0.212 0.000 1.006 16 D N 0.386 120.878 120.400 0.153 0.000 2.377 16 D HA -0.046 4.594 4.640 -0.000 0.000 0.245 16 D C 1.323 177.659 176.300 0.060 0.000 1.196 16 D CA -0.324 53.732 54.000 0.093 0.000 0.962 16 D CB 0.252 41.099 40.800 0.079 0.000 1.127 16 D HN 0.365 nan 8.370 nan 0.000 0.471 17 E N 0.207 120.432 120.200 0.041 0.000 2.171 17 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 17 E C 1.233 177.829 176.600 -0.008 0.000 0.997 17 E CA 1.228 57.639 56.400 0.019 0.000 0.810 17 E CB -0.414 29.298 29.700 0.019 0.000 0.738 17 E HN 0.662 nan 8.360 nan 0.000 0.467 18 E N 1.146 121.340 120.200 -0.010 0.000 2.158 18 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 18 E C 2.047 178.588 176.600 -0.100 0.000 0.982 18 E CA 1.389 57.765 56.400 -0.040 0.000 0.823 18 E CB 0.125 29.811 29.700 -0.022 0.000 0.766 18 E HN 0.393 nan 8.360 nan 0.000 0.468 19 S N -0.349 115.286 115.700 -0.108 0.000 2.441 19 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 19 S C 1.922 176.310 174.600 -0.353 0.000 1.043 19 S CA 0.475 58.490 58.200 -0.310 0.000 0.948 19 S CB -0.070 62.990 63.200 -0.232 0.000 0.810 19 S HN 0.193 nan 8.310 nan 0.000 0.504 20 E N 2.393 122.543 120.200 -0.083 0.000 2.095 20 E HA -0.191 4.159 4.350 -0.000 0.000 0.212 20 E C -0.818 175.749 176.600 -0.055 0.000 1.044 20 E CA 2.188 58.594 56.400 0.011 0.000 0.857 20 E CB -1.069 28.653 29.700 0.037 0.000 0.764 20 E HN 0.434 nan 8.360 nan 0.000 0.462 21 P HA -0.203 nan 4.420 nan 0.000 0.215 21 P C 1.265 178.483 177.300 -0.137 0.000 1.153 21 P CA 1.300 64.346 63.100 -0.089 0.000 0.853 21 P CB -0.215 31.437 31.700 -0.079 0.000 0.788 22 R N -0.646 119.709 120.500 -0.242 0.000 2.103 22 R HA -0.159 4.180 4.340 -0.000 0.000 0.242 22 R C 2.198 178.340 176.300 -0.264 0.000 1.142 22 R CA 1.799 57.714 56.100 -0.308 0.000 0.960 22 R CB -1.080 28.929 30.300 -0.485 0.000 0.858 22 R HN 0.238 nan 8.270 nan 0.000 0.439 23 F N 0.605 120.451 119.950 -0.173 0.000 2.084 23 F HA -0.117 4.410 4.527 -0.000 0.000 0.296 23 F C 2.656 178.336 175.800 -0.200 0.000 1.111 23 F CA 0.985 58.857 58.000 -0.214 0.000 1.224 23 F CB -0.147 38.690 39.000 -0.272 0.000 0.991 23 F HN -0.017 nan 8.300 nan 0.000 0.471 24 K N 0.487 120.893 120.400 0.011 0.000 2.113 24 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 24 K C 2.023 178.577 176.600 -0.077 0.000 1.047 24 K CA 1.520 57.768 56.287 -0.065 0.000 0.928 24 K CB -0.222 32.246 32.500 -0.053 0.000 0.716 24 K HN 0.158 nan 8.250 nan 0.000 0.446 25 K N 1.080 121.439 120.400 -0.068 0.000 2.155 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 25 K C 2.066 178.630 176.600 -0.061 0.000 1.052 25 K CA 0.633 56.881 56.287 -0.064 0.000 0.948 25 K CB 0.085 32.547 32.500 -0.065 0.000 0.728 25 K HN 0.107 nan 8.250 nan 0.000 0.448 26 L N 0.665 121.854 121.223 -0.058 0.000 2.072 26 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 26 L C 2.374 179.202 176.870 -0.070 0.000 1.079 26 L CA 1.128 55.938 54.840 -0.050 0.000 0.752 26 L CB -0.150 41.889 42.059 -0.034 0.000 0.906 26 L HN 0.346 nan 8.230 nan 0.000 0.436 27 M N -0.821 118.712 119.600 -0.111 0.000 2.108 27 M HA -0.246 4.234 4.480 -0.000 0.000 0.261 27 M C 1.978 178.195 176.300 -0.138 0.000 1.066 27 M CA 1.621 56.811 55.300 -0.184 0.000 1.107 27 M CB -0.333 32.064 32.600 -0.338 0.000 1.356 27 M HN 0.069 nan 8.290 nan 0.000 0.406 28 E N 0.356 120.491 120.200 -0.108 0.000 2.152 28 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 28 E C 1.957 178.532 176.600 -0.042 0.000 0.983 28 E CA 1.340 57.696 56.400 -0.074 0.000 0.818 28 E CB -0.216 29.446 29.700 -0.064 0.000 0.758 28 E HN 0.446 nan 8.360 nan 0.000 0.467 29 A N 0.012 122.811 122.820 -0.036 0.000 1.930 29 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 29 A C 2.246 179.838 177.584 0.014 0.000 1.176 29 A CA 0.758 52.783 52.037 -0.019 0.000 0.632 29 A CB -0.518 18.472 19.000 -0.018 0.000 0.819 29 A HN 0.251 nan 8.150 nan 0.000 0.445 30 L N -1.112 120.134 121.223 0.039 0.000 2.046 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 30 L C 2.829 179.809 176.870 0.184 0.000 1.077 30 L CA 1.428 56.361 54.840 0.154 0.000 0.747 30 L CB -0.418 41.689 42.059 0.080 0.000 0.896 30 L HN 0.357 nan 8.230 nan 0.000 0.432 31 R N -0.219 120.321 120.500 0.067 0.000 2.080 31 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 31 R C 2.674 179.002 176.300 0.046 0.000 1.137 31 R CA 2.004 58.139 56.100 0.058 0.000 0.943 31 R CB -0.350 29.954 30.300 0.006 0.000 0.846 31 R HN 0.467 nan 8.270 nan 0.000 0.431 32 S N -0.128 115.574 115.700 0.004 0.000 2.383 32 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 32 S C 1.920 176.472 174.600 -0.081 0.000 1.026 32 S CA 1.408 59.591 58.200 -0.028 0.000 0.981 32 S CB -0.061 63.118 63.200 -0.036 0.000 0.818 32 S HN 0.455 nan 8.310 nan 0.000 0.472 33 E N -0.114 120.004 120.200 -0.136 0.000 2.028 33 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 33 E C 0.480 176.751 176.600 -0.547 0.000 0.984 33 E CA 0.831 57.004 56.400 -0.379 0.000 0.800 33 E CB -0.087 29.281 29.700 -0.553 0.000 0.758 33 E HN 0.619 nan 8.360 nan 0.000 0.448 34 F N -0.282 119.660 119.950 -0.014 0.000 2.465 34 F HA 0.316 4.843 4.527 -0.000 0.000 0.200 34 F C 1.190 176.991 175.800 0.001 0.000 0.882 34 F CA -0.223 57.773 58.000 -0.006 0.000 1.036 34 F CB -0.248 38.745 39.000 -0.012 0.000 2.209 34 F HN -0.141 nan 8.300 nan 0.000 0.669 35 T N -2.074 112.619 114.554 0.233 0.000 2.669 35 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 35 T C -0.956 173.818 174.700 0.122 0.000 1.019 35 T CA -0.073 62.104 62.100 0.129 0.000 1.039 35 T CB 1.261 70.197 68.868 0.113 0.000 1.374 35 T HN 1.133 nan 8.240 nan 0.000 0.523 36 G N 1.514 110.383 108.800 0.115 0.000 2.402 36 G HA2 0.254 4.214 3.960 -0.000 0.000 0.666 36 G HA3 0.254 4.214 3.960 -0.000 0.000 0.666 36 G C -3.419 171.560 174.900 0.131 0.000 1.402 36 G CA -0.977 44.202 45.100 0.131 0.000 0.920 36 G HN 0.691 nan 8.290 nan 0.000 0.651 37 P HA 0.368 nan 4.420 nan 0.000 0.271 37 P C 0.074 177.506 177.300 0.220 0.000 1.216 37 P CA -0.310 62.895 63.100 0.175 0.000 0.776 37 P CB 0.655 32.473 31.700 0.198 0.000 0.881 38 R N 2.660 123.254 120.500 0.156 0.000 2.441 38 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 38 R C -0.596 175.859 176.300 0.257 0.000 1.070 38 R CA -0.230 55.943 56.100 0.121 0.000 1.047 38 R CB 0.085 30.414 30.300 0.048 0.000 1.016 38 R HN 0.548 nan 8.270 nan 0.000 0.477 39 F N 0.790 120.739 119.950 -0.002 0.000 2.654 39 F HA 0.387 4.914 4.527 -0.000 0.000 0.308 39 F C -0.904 174.928 175.800 0.053 0.000 1.108 39 F CA -1.478 56.566 58.000 0.074 0.000 0.957 39 F CB 0.387 39.465 39.000 0.130 0.000 1.309 39 F HN 0.201 nan 8.300 nan 0.000 0.446 40 V N 0.121 120.153 119.914 0.196 0.000 2.732 40 V HA 0.604 4.724 4.120 -0.000 0.000 0.297 40 V C -2.402 173.720 176.094 0.046 0.000 1.060 40 V CA -1.922 60.411 62.300 0.054 0.000 1.038 40 V CB 0.541 32.462 31.823 0.164 0.000 1.003 40 V HN 0.757 nan 8.190 nan 0.000 0.481 41 P HA 0.222 nan 4.420 nan 0.000 0.268 41 P C -0.759 176.524 177.300 -0.029 0.000 1.204 41 P CA 0.769 63.785 63.100 -0.140 0.000 0.768 41 P CB 0.144 31.716 31.700 -0.212 0.000 0.842 42 H N -0.204 118.654 119.070 -0.353 0.000 2.987 42 H HA 0.418 4.974 4.556 -0.000 0.000 0.316 42 H C -1.906 173.203 175.328 -0.364 0.000 1.380 42 H CA -1.009 54.836 56.048 -0.338 0.000 1.160 42 H CB 0.394 29.805 29.762 -0.585 0.000 1.865 42 H HN 0.080 nan 8.280 nan 0.000 0.521 43 V N 2.056 121.798 119.914 -0.286 0.000 2.407 43 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 43 V C 0.272 176.334 176.094 -0.054 0.000 1.018 43 V CA -0.542 61.615 62.300 -0.239 0.000 0.842 43 V CB 1.344 33.179 31.823 0.021 0.000 0.996 43 V HN 0.892 nan 8.190 nan 0.000 0.426 44 T N 4.073 118.546 114.554 -0.134 0.000 2.919 44 T HA 0.283 4.633 4.350 -0.000 0.000 0.302 44 T C 0.767 175.658 174.700 0.318 0.000 1.031 44 T CA 0.065 62.266 62.100 0.168 0.000 1.127 44 T CB 1.888 70.850 68.868 0.155 0.000 0.952 44 T HN 0.396 nan 8.240 nan 0.000 0.540 45 V N 1.127 121.232 119.914 0.319 0.000 3.473 45 V HA 0.556 4.676 4.120 -0.000 0.000 0.253 45 V C 0.493 176.636 176.094 0.081 0.000 1.340 45 V CA 0.697 63.131 62.300 0.223 0.000 1.103 45 V CB 0.512 32.459 31.823 0.207 0.000 0.881 45 V HN 1.039 nan 8.190 nan 0.000 0.451 46 A N -0.591 122.299 122.820 0.117 0.000 2.606 46 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 46 A C -1.778 175.836 177.584 0.051 0.000 1.082 46 A CA -0.370 51.690 52.037 0.039 0.000 0.685 46 A CB 2.161 21.144 19.000 -0.029 0.000 1.284 46 A HN 0.066 nan 8.150 nan 0.000 0.408 47 V N 1.637 121.559 119.914 0.013 0.000 2.668 47 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 47 V C 0.392 176.465 176.094 -0.035 0.000 1.071 47 V CA -0.075 62.212 62.300 -0.022 0.000 0.894 47 V CB 1.541 33.348 31.823 -0.026 0.000 1.008 47 V HN 1.340 nan 8.190 nan 0.000 0.425 48 S N 4.113 119.787 115.700 -0.044 0.000 2.719 48 S HA 0.922 5.392 4.470 -0.000 0.000 0.285 48 S C 0.296 174.860 174.600 -0.060 0.000 1.137 48 S CA 0.055 58.236 58.200 -0.032 0.000 1.012 48 S CB 1.856 65.057 63.200 0.001 0.000 1.134 48 S HN 1.311 nan 8.310 nan 0.000 0.544 49 A N -0.332 122.474 122.820 -0.023 0.000 2.450 49 A HA 0.620 4.940 4.320 -0.000 0.000 0.281 49 A C -0.897 176.677 177.584 -0.016 0.000 1.372 49 A CA -0.763 51.272 52.037 -0.003 0.000 0.886 49 A CB -0.529 18.506 19.000 0.058 0.000 1.462 49 A HN 0.767 nan 8.150 nan 0.000 0.514 50 Y N -0.118 120.190 120.300 0.013 0.000 2.496 50 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 50 Y C 0.205 176.136 175.900 0.051 0.000 1.080 50 Y CA 0.906 59.020 58.100 0.023 0.000 1.355 50 Y CB 0.192 38.653 38.460 0.003 0.000 1.193 50 Y HN 0.317 nan 8.280 nan 0.000 0.523 51 L N 2.595 123.941 121.223 0.204 0.000 2.323 51 L HA 0.600 4.940 4.340 -0.000 0.000 0.265 51 L C 0.215 177.203 176.870 0.196 0.000 1.012 51 L CA -1.195 53.745 54.840 0.167 0.000 0.820 51 L CB 2.288 44.409 42.059 0.103 0.000 1.334 51 L HN 0.540 nan 8.230 nan 0.000 0.427 52 T N -2.095 112.524 114.554 0.108 0.000 2.902 52 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 52 T C 1.121 175.862 174.700 0.068 0.000 0.992 52 T CA -0.032 62.125 62.100 0.095 0.000 1.015 52 T CB 1.682 70.580 68.868 0.051 0.000 1.044 52 T HN 0.655 nan 8.240 nan 0.000 0.520 53 A N 1.155 124.019 122.820 0.074 0.000 1.884 53 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 53 A C 2.099 179.651 177.584 -0.052 0.000 1.197 53 A CA 2.135 54.190 52.037 0.030 0.000 0.637 53 A CB -1.288 17.738 19.000 0.044 0.000 0.827 53 A HN 0.952 nan 8.150 nan 0.000 0.450 54 D N -0.543 119.843 120.400 -0.022 0.000 2.103 54 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 54 D C 2.027 178.295 176.300 -0.052 0.000 0.997 54 D CA 1.664 55.646 54.000 -0.029 0.000 0.833 54 D CB -0.462 40.332 40.800 -0.010 0.000 0.961 54 D HN 0.663 nan 8.370 nan 0.000 0.447 55 E N 0.574 120.747 120.200 -0.044 0.000 2.086 55 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 55 E C 2.115 178.642 176.600 -0.122 0.000 1.012 55 E CA 1.251 57.619 56.400 -0.054 0.000 0.812 55 E CB -0.175 29.512 29.700 -0.023 0.000 0.743 55 E HN 0.231 nan 8.360 nan 0.000 0.453 56 A N 1.633 124.304 122.820 -0.249 0.000 1.940 56 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 56 A C 2.083 179.495 177.584 -0.286 0.000 1.176 56 A CA 1.878 53.615 52.037 -0.499 0.000 0.631 56 A CB -0.469 17.742 19.000 -1.315 0.000 0.814 56 A HN 0.129 nan 8.150 nan 0.000 0.446 57 K N -0.284 120.014 120.400 -0.169 0.000 2.002 57 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 57 K C 2.196 178.811 176.600 0.026 0.000 1.048 57 K CA 1.737 58.009 56.287 -0.025 0.000 0.930 57 K CB -0.237 32.253 32.500 -0.017 0.000 0.714 57 K HN 0.398 nan 8.250 nan 0.000 0.438 58 K N 0.394 120.785 120.400 -0.014 0.000 2.063 58 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 58 K C 2.254 178.853 176.600 -0.001 0.000 1.048 58 K CA 1.574 57.856 56.287 -0.007 0.000 0.928 58 K CB -0.101 32.391 32.500 -0.014 0.000 0.713 58 K HN 0.233 nan 8.250 nan 0.000 0.442 59 M N 0.173 119.765 119.600 -0.013 0.000 2.213 59 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 59 M C 1.709 178.037 176.300 0.048 0.000 1.062 59 M CA 1.560 56.855 55.300 -0.008 0.000 1.105 59 M CB -0.417 32.155 32.600 -0.046 0.000 1.385 59 M HN 0.194 nan 8.290 nan 0.000 0.417 60 F N 1.026 120.902 119.950 -0.125 0.000 2.187 60 F HA -0.173 4.354 4.527 -0.000 0.000 0.295 60 F C 1.990 177.759 175.800 -0.051 0.000 1.091 60 F CA 1.313 59.253 58.000 -0.101 0.000 1.308 60 F CB 0.015 38.940 39.000 -0.125 0.000 1.030 60 F HN 0.210 nan 8.300 nan 0.000 0.487 61 E N -0.348 119.774 120.200 -0.131 0.000 2.058 61 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 61 E C 2.252 178.763 176.600 -0.147 0.000 0.997 61 E CA 1.540 57.827 56.400 -0.188 0.000 0.801 61 E CB -0.362 29.292 29.700 -0.077 0.000 0.746 61 E HN 0.310 nan 8.360 nan 0.000 0.450 62 S N 0.154 115.815 115.700 -0.065 0.000 2.383 62 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 62 S C 2.022 176.641 174.600 0.032 0.000 1.030 62 S CA 1.320 59.518 58.200 -0.003 0.000 1.002 62 S CB -0.166 63.061 63.200 0.044 0.000 0.829 62 S HN 0.341 nan 8.310 nan 0.000 0.467 63 A N -0.054 122.742 122.820 -0.040 0.000 1.929 63 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 63 A C 2.520 180.063 177.584 -0.067 0.000 1.176 63 A CA 1.334 53.360 52.037 -0.018 0.000 0.628 63 A CB -1.253 17.695 19.000 -0.087 0.000 0.816 63 A HN 0.715 nan 8.150 nan 0.000 0.444 64 c N -0.415 118.034 118.600 -0.253 0.000 2.476 64 c HA -0.052 4.518 4.570 -0.000 0.000 0.278 64 c C 2.281 176.300 174.090 -0.118 0.000 1.274 64 c CA 1.053 57.228 56.329 -0.255 0.000 1.713 64 c CB -0.994 41.234 42.510 -0.469 0.000 2.039 64 c HN 0.587 nan 8.230 nan 0.000 0.484 65 D N 0.193 120.531 120.400 -0.103 0.000 2.224 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 65 D C 2.141 178.425 176.300 -0.027 0.000 0.965 65 D CA 1.538 55.505 54.000 -0.055 0.000 0.852 65 D CB -0.443 40.327 40.800 -0.051 0.000 0.947 65 D HN 0.606 nan 8.370 nan 0.000 0.494 66 G N -0.358 108.439 108.800 -0.005 0.000 2.833 66 G HA2 0.116 4.076 3.960 -0.000 0.000 0.210 66 G HA3 0.116 4.076 3.960 -0.000 0.000 0.210 66 G C 0.452 175.352 174.900 0.000 0.000 1.139 66 G CA -0.202 44.894 45.100 -0.007 0.000 0.771 66 G HN 0.114 nan 8.290 nan 0.000 0.535 67 L N 1.437 122.686 121.223 0.043 0.000 2.334 67 L HA 0.536 4.876 4.340 -0.000 0.000 0.277 67 L C -0.564 176.342 176.870 0.060 0.000 1.075 67 L CA -0.569 54.307 54.840 0.060 0.000 0.804 67 L CB 1.221 43.347 42.059 0.113 0.000 1.174 67 L HN -0.214 nan 8.230 nan 0.000 0.438 68 K N 4.004 124.444 120.400 0.066 0.000 2.207 68 K HA 0.607 4.927 4.320 -0.000 0.000 0.255 68 K C -0.431 176.280 176.600 0.185 0.000 0.941 68 K CA -0.611 55.729 56.287 0.087 0.000 0.825 68 K CB 1.695 34.226 32.500 0.052 0.000 1.119 68 K HN 0.783 nan 8.250 nan 0.000 0.430 69 A N 2.365 125.284 122.820 0.165 0.000 2.615 69 A HA 0.152 4.472 4.320 -0.000 0.000 0.230 69 A C -0.350 177.397 177.584 0.271 0.000 1.062 69 A CA 0.747 52.894 52.037 0.183 0.000 0.758 69 A CB -0.498 18.557 19.000 0.092 0.000 0.995 69 A HN 0.732 nan 8.150 nan 0.000 0.511 70 Y N -1.914 118.401 120.300 0.026 0.000 2.840 70 Y HA 0.790 5.340 4.550 -0.000 0.000 0.324 70 Y C -0.336 175.545 175.900 -0.031 0.000 1.378 70 Y CA -0.850 57.251 58.100 0.001 0.000 1.077 70 Y CB 0.789 39.251 38.460 0.003 0.000 1.361 70 Y HN 0.483 nan 8.280 nan 0.000 0.459 71 T N 1.434 116.069 114.554 0.135 0.000 2.841 71 T HA 0.817 5.167 4.350 -0.000 0.000 0.283 71 T C -0.928 173.701 174.700 -0.118 0.000 1.000 71 T CA -0.416 61.635 62.100 -0.081 0.000 0.977 71 T CB 1.390 70.239 68.868 -0.032 0.000 0.979 71 T HN 0.944 nan 8.240 nan 0.000 0.446 72 A N 2.122 124.659 122.820 -0.472 0.000 2.374 72 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 72 A C -0.209 177.121 177.584 -0.425 0.000 1.094 72 A CA -0.718 51.037 52.037 -0.471 0.000 0.765 72 A CB 1.259 19.830 19.000 -0.716 0.000 1.268 72 A HN 0.688 nan 8.150 nan 0.000 0.438 73 T N 1.247 115.713 114.554 -0.148 0.000 2.824 73 T HA 0.450 4.799 4.350 -0.000 0.000 0.282 73 T C -0.441 174.302 174.700 0.073 0.000 0.993 73 T CA -0.321 61.767 62.100 -0.020 0.000 0.967 73 T CB 1.349 70.223 68.868 0.009 0.000 0.960 73 T HN 0.452 nan 8.240 nan 0.000 0.441 74 V N 4.073 124.086 119.914 0.166 0.000 2.439 74 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 74 V C 1.411 177.578 176.094 0.122 0.000 1.040 74 V CA -0.035 62.376 62.300 0.185 0.000 1.002 74 V CB 0.872 32.838 31.823 0.238 0.000 1.000 74 V HN 0.923 nan 8.190 nan 0.000 0.477 75 D N 4.901 125.359 120.400 0.097 0.000 2.075 75 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 75 D C 0.966 177.313 176.300 0.079 0.000 0.985 75 D CA 1.319 55.363 54.000 0.073 0.000 0.834 75 D CB 0.447 41.282 40.800 0.058 0.000 0.987 75 D HN 0.692 nan 8.370 nan 0.000 0.452 76 R N -1.574 118.967 120.500 0.069 0.000 2.741 76 R HA 0.385 4.725 4.340 -0.000 0.000 0.274 76 R C -1.797 174.500 176.300 -0.005 0.000 1.029 76 R CA -0.789 55.364 56.100 0.088 0.000 0.880 76 R CB 0.726 31.074 30.300 0.080 0.000 1.264 76 R HN -0.157 nan 8.270 nan 0.000 0.465 77 V N 1.906 121.805 119.914 -0.024 0.000 2.408 77 V HA 0.349 4.469 4.120 -0.000 0.000 0.267 77 V C 0.041 175.959 176.094 -0.293 0.000 1.047 77 V CA -0.047 62.092 62.300 -0.269 0.000 0.937 77 V CB 0.919 32.400 31.823 -0.571 0.000 0.999 77 V HN 0.708 nan 8.190 nan 0.000 0.472 78 S N 3.194 118.561 115.700 -0.554 0.000 2.726 78 S HA 0.879 5.349 4.470 -0.000 0.000 0.308 78 S C -0.078 174.012 174.600 -0.850 0.000 1.115 78 S CA -0.242 57.566 58.200 -0.654 0.000 0.965 78 S CB 2.051 64.841 63.200 -0.684 0.000 1.145 78 S HN 0.972 nan 8.310 nan 0.000 0.532 79 T N -0.964 113.294 114.554 -0.494 0.000 2.906 79 T HA 0.846 5.196 4.350 -0.000 0.000 0.295 79 T C 0.036 174.791 174.700 0.091 0.000 1.075 79 T CA -0.521 61.456 62.100 -0.206 0.000 1.005 79 T CB 1.346 70.141 68.868 -0.122 0.000 1.136 79 T HN 0.772 nan 8.240 nan 0.000 0.498 80 G N -0.433 108.518 108.800 0.252 0.000 3.211 80 G HA2 0.565 4.525 3.960 -0.000 0.000 0.262 80 G HA3 0.565 4.525 3.960 -0.000 0.000 0.262 80 G C 0.590 175.552 174.900 0.104 0.000 1.352 80 G CA -0.101 45.128 45.100 0.214 0.000 1.004 80 G HN 1.084 nan 8.290 nan 0.000 0.559 81 T N -2.455 112.183 114.554 0.140 0.000 3.022 81 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 81 T C 0.312 175.176 174.700 0.274 0.000 1.060 81 T CA 0.347 62.559 62.100 0.186 0.000 1.013 81 T CB -0.351 68.644 68.868 0.211 0.000 0.982 81 T HN 0.695 nan 8.240 nan 0.000 0.508 82 F N -1.732 118.263 119.950 0.075 0.000 2.664 82 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 82 F C 0.890 176.750 175.800 0.100 0.000 1.090 82 F CA -3.013 55.045 58.000 0.097 0.000 0.978 82 F CB 0.263 39.333 39.000 0.117 0.000 1.378 82 F HN -0.127 nan 8.300 nan 0.000 0.495 83 F N 0.677 120.594 119.950 -0.054 0.000 2.082 83 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 83 F C 1.332 176.820 175.800 -0.519 0.000 1.091 83 F CA 2.177 59.989 58.000 -0.313 0.000 1.230 83 F CB -0.306 38.436 39.000 -0.431 0.000 0.983 83 F HN 0.338 nan 8.300 nan 0.000 0.485 84 F N -0.472 119.182 119.950 -0.493 0.000 2.797 84 F HA 0.148 4.675 4.527 -0.000 0.000 0.302 84 F C 0.732 176.180 175.800 -0.588 0.000 1.130 84 F CA 0.255 57.875 58.000 -0.633 0.000 1.387 84 F CB -0.080 38.660 39.000 -0.434 0.000 1.107 84 F HN -0.033 nan 8.300 nan 0.000 0.577 85 Q N -0.605 118.769 119.800 -0.711 0.000 3.075 85 Q HA 0.157 4.497 4.340 -0.000 0.000 0.318 85 Q C 0.202 176.111 176.000 -0.152 0.000 0.907 85 Q CA -0.204 55.270 55.803 -0.548 0.000 0.882 85 Q CB 1.051 29.312 28.738 -0.795 0.000 1.386 85 Q HN 0.424 nan 8.270 nan 0.000 0.408 86 C N 0.482 119.768 119.300 -0.023 0.000 3.082 86 C HA 0.388 4.848 4.460 -0.000 0.000 0.281 86 C C 0.576 175.611 174.990 0.075 0.000 1.450 86 C CA 0.276 59.286 59.018 -0.013 0.000 1.688 86 C CB 0.514 28.183 27.740 -0.119 0.000 2.049 86 C HN 0.382 nan 8.230 nan 0.000 0.641 87 V N 2.745 122.708 119.914 0.081 0.000 2.525 87 V HA 0.630 4.750 4.120 -0.000 0.000 0.299 87 V C -0.883 175.283 176.094 0.120 0.000 1.034 87 V CA -0.229 62.052 62.300 -0.031 0.000 0.863 87 V CB 1.089 32.810 31.823 -0.170 0.000 0.999 87 V HN 0.535 nan 8.190 nan 0.000 0.423 88 F N 3.665 123.563 119.950 -0.087 0.000 2.668 88 F HA 0.800 5.327 4.527 -0.000 0.000 0.309 88 F C -1.518 174.250 175.800 -0.053 0.000 1.117 88 F CA -1.636 56.335 58.000 -0.049 0.000 0.951 88 F CB 1.158 40.202 39.000 0.074 0.000 1.323 88 F HN 0.165 nan 8.300 nan 0.000 0.451 89 L N 3.167 124.422 121.223 0.054 0.000 2.315 89 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 89 L C -0.204 176.767 176.870 0.168 0.000 1.089 89 L CA -0.292 54.556 54.840 0.013 0.000 0.833 89 L CB 0.685 42.743 42.059 -0.002 0.000 1.170 89 L HN 0.689 nan 8.230 nan 0.000 0.442 90 L N 4.539 125.815 121.223 0.089 0.000 2.313 90 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 90 L C -0.464 176.486 176.870 0.133 0.000 1.092 90 L CA -0.582 54.356 54.840 0.163 0.000 0.831 90 L CB 0.777 42.876 42.059 0.066 0.000 1.159 90 L HN 0.359 nan 8.230 nan 0.000 0.442 91 L N 4.326 125.636 121.223 0.144 0.000 2.399 91 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 91 L C 0.285 177.206 176.870 0.084 0.000 1.114 91 L CA 0.064 54.975 54.840 0.117 0.000 0.804 91 L CB 1.137 43.268 42.059 0.121 0.000 1.146 91 L HN 0.560 nan 8.230 nan 0.000 0.451 92 Q N 0.030 119.872 119.800 0.070 0.000 2.327 92 Q HA 0.181 4.521 4.340 -0.000 0.000 0.254 92 Q C 0.151 176.189 176.000 0.064 0.000 0.952 92 Q CA -0.137 55.701 55.803 0.058 0.000 0.884 92 Q CB 0.774 29.540 28.738 0.048 0.000 1.224 92 Q HN 0.704 nan 8.270 nan 0.000 0.422 93 T N -1.317 113.274 114.554 0.061 0.000 3.792 93 T HA 0.032 4.382 4.350 -0.000 0.000 0.233 93 T C 0.613 175.350 174.700 0.062 0.000 0.860 93 T CA -0.496 61.647 62.100 0.073 0.000 0.915 93 T CB -1.059 67.851 68.868 0.070 0.000 1.216 93 T HN 0.638 nan 8.240 nan 0.000 0.664 94 T N -0.451 114.136 114.554 0.055 0.000 2.855 94 T HA 0.173 4.523 4.350 -0.000 0.000 0.314 94 T C -1.513 173.205 174.700 0.031 0.000 1.077 94 T CA -1.254 60.870 62.100 0.039 0.000 1.095 94 T CB 0.621 69.511 68.868 0.037 0.000 0.987 94 T HN -0.008 nan 8.240 nan 0.000 0.546 95 P HA -0.166 nan 4.420 nan 0.000 0.214 95 P C 1.838 179.112 177.300 -0.042 0.000 1.163 95 P CA 1.281 64.376 63.100 -0.008 0.000 0.883 95 P CB -0.004 31.689 31.700 -0.012 0.000 0.788 96 E N -0.179 119.991 120.200 -0.051 0.000 2.049 96 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 96 E C 2.083 178.516 176.600 -0.278 0.000 1.007 96 E CA 1.432 57.751 56.400 -0.136 0.000 0.809 96 E CB -1.700 27.970 29.700 -0.050 0.000 0.749 96 E HN 0.092 nan 8.360 nan 0.000 0.450 97 V N 1.772 121.621 119.914 -0.107 0.000 2.295 97 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 97 V C 2.583 178.690 176.094 0.021 0.000 1.049 97 V CA 2.053 64.343 62.300 -0.016 0.000 1.024 97 V CB -0.463 31.464 31.823 0.174 0.000 0.648 97 V HN 0.259 nan 8.190 nan 0.000 0.447 98 M N -0.995 118.637 119.600 0.054 0.000 2.374 98 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 98 M C 2.107 178.354 176.300 -0.088 0.000 1.067 98 M CA 1.201 56.544 55.300 0.071 0.000 1.103 98 M CB -1.076 31.578 32.600 0.089 0.000 1.402 98 M HN 0.338 nan 8.290 nan 0.000 0.444 99 E N 0.744 120.869 120.200 -0.126 0.000 2.028 99 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 99 E C 2.118 178.625 176.600 -0.155 0.000 0.988 99 E CA 1.458 57.773 56.400 -0.141 0.000 0.799 99 E CB -0.180 29.431 29.700 -0.148 0.000 0.755 99 E HN 0.409 nan 8.360 nan 0.000 0.447 100 A N 0.582 123.257 122.820 -0.241 0.000 1.917 100 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 100 A C 2.430 179.915 177.584 -0.165 0.000 1.182 100 A CA 2.230 54.167 52.037 -0.167 0.000 0.633 100 A CB -1.062 17.770 19.000 -0.280 0.000 0.819 100 A HN 0.363 nan 8.150 nan 0.000 0.448 101 G N -0.984 107.604 108.800 -0.353 0.000 2.421 101 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 101 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 101 G C 1.240 175.777 174.900 -0.606 0.000 1.143 101 G CA 0.727 45.343 45.100 -0.807 0.000 0.784 101 G HN 0.651 nan 8.290 nan 0.000 0.541 102 E N -0.087 119.900 120.200 -0.355 0.000 2.476 102 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 102 E C -0.027 176.547 176.600 -0.043 0.000 1.064 102 E CA -0.274 56.022 56.400 -0.174 0.000 0.866 102 E CB 0.191 29.828 29.700 -0.105 0.000 0.952 102 E HN 0.453 nan 8.360 nan 0.000 0.492 103 H N 0.437 119.415 119.070 -0.155 0.000 2.746 103 H HA 0.341 4.897 4.556 -0.000 0.000 0.269 103 H C -1.144 174.143 175.328 -0.068 0.000 1.248 103 H CA -1.082 54.908 56.048 -0.098 0.000 1.258 103 H CB -0.300 29.405 29.762 -0.095 0.000 1.441 103 H HN 0.057 nan 8.280 nan 0.000 0.508 115 P HA 0.268 nan 4.420 nan 0.000 0.267 115 P C -1.741 175.656 177.300 0.162 0.000 1.209 115 P CA -0.029 63.129 63.100 0.096 0.000 0.763 115 P CB -0.024 31.708 31.700 0.053 0.000 0.816 116 Y N 3.382 123.701 120.300 0.031 0.000 2.388 116 Y HA 0.413 4.963 4.550 -0.000 0.000 0.328 116 Y C 0.112 176.043 175.900 0.051 0.000 0.963 116 Y CA -0.944 57.182 58.100 0.044 0.000 1.240 116 Y CB 1.569 40.056 38.460 0.046 0.000 1.118 116 Y HN 0.358 nan 8.280 nan 0.000 0.484 117 M N 10.595 129.936 119.600 -0.432 0.000 2.741 117 M HA 0.411 4.891 4.480 -0.000 0.000 0.283 117 M C -2.703 173.338 176.300 -0.432 0.000 1.176 117 M CA -2.027 53.072 55.300 -0.336 0.000 1.139 117 M CB 0.440 32.902 32.600 -0.229 0.000 1.234 117 M HN 0.346 nan 8.290 nan 0.000 0.497 118 P HA -0.019 nan 4.420 nan 0.000 0.258 118 P C -1.352 176.003 177.300 0.092 0.000 1.172 118 P CA 0.927 63.843 63.100 -0.307 0.000 0.762 118 P CB 0.018 31.670 31.700 -0.080 0.000 0.764 119 H N 2.243 121.242 119.070 -0.118 0.000 2.990 119 H HA 0.536 5.092 4.556 -0.000 0.000 0.336 119 H C -1.740 173.540 175.328 -0.081 0.000 1.306 119 H CA -1.394 54.651 56.048 -0.004 0.000 1.118 119 H CB 1.251 31.058 29.762 0.076 0.000 1.856 119 H HN 0.359 nan 8.280 nan 0.000 0.538 120 L N 1.760 122.894 121.223 -0.149 0.000 2.377 120 L HA 0.413 4.753 4.340 -0.000 0.000 0.270 120 L C -0.709 176.025 176.870 -0.227 0.000 0.991 120 L CA -0.381 54.221 54.840 -0.396 0.000 0.851 120 L CB 1.288 43.051 42.059 -0.492 0.000 1.218 120 L HN 0.632 nan 8.230 nan 0.000 0.420 121 S N 4.700 120.259 115.700 -0.234 0.000 2.549 121 S HA 0.201 4.670 4.470 -0.000 0.000 0.286 121 S C 0.972 175.589 174.600 0.029 0.000 1.314 121 S CA -0.257 57.979 58.200 0.061 0.000 1.062 121 S CB 1.149 64.429 63.200 0.134 0.000 0.865 121 S HN 0.667 nan 8.310 nan 0.000 0.498 122 L N 1.442 122.689 121.223 0.040 0.000 2.537 122 L HA 0.414 4.754 4.340 -0.000 0.000 0.224 122 L C -0.268 176.555 176.870 -0.079 0.000 1.065 122 L CA 0.317 55.102 54.840 -0.090 0.000 0.860 122 L CB 0.257 42.257 42.059 -0.098 0.000 1.086 122 L HN 0.427 nan 8.230 nan 0.000 0.482 123 L N -1.000 120.228 121.223 0.008 0.000 2.513 123 L HA 0.394 4.734 4.340 -0.000 0.000 0.261 123 L C -1.743 175.072 176.870 -0.092 0.000 0.945 123 L CA -0.272 54.553 54.840 -0.026 0.000 0.848 123 L CB 1.688 43.709 42.059 -0.064 0.000 1.334 123 L HN -0.124 nan 8.230 nan 0.000 0.407 124 Y N 4.081 124.256 120.300 -0.208 0.000 2.335 124 Y HA 0.863 5.413 4.550 -0.000 0.000 0.338 124 Y C 0.411 175.766 175.900 -0.909 0.000 0.977 124 Y CA -0.566 57.008 58.100 -0.876 0.000 1.114 124 Y CB 2.015 39.725 38.460 -1.250 0.000 1.182 124 Y HN 0.895 nan 8.280 nan 0.000 0.463 125 A N 2.655 125.048 122.820 -0.711 0.000 2.569 125 A HA 0.451 4.771 4.320 -0.000 0.000 0.292 125 A C -1.703 175.906 177.584 0.041 0.000 1.032 125 A CA -1.024 50.929 52.037 -0.140 0.000 0.669 125 A CB 1.274 20.259 19.000 -0.026 0.000 1.290 125 A HN 0.743 nan 8.150 nan 0.000 0.422 126 E N 1.020 121.337 120.200 0.196 0.000 2.121 126 E HA 0.544 4.894 4.350 -0.000 0.000 0.255 126 E C -1.024 175.631 176.600 0.092 0.000 0.906 126 E CA -0.100 56.391 56.400 0.151 0.000 0.745 126 E CB 0.990 30.792 29.700 0.171 0.000 1.155 126 E HN 0.510 nan 8.360 nan 0.000 0.424 127 L N 1.230 122.485 121.223 0.053 0.000 2.313 127 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 127 L C 0.945 177.838 176.870 0.039 0.000 1.010 127 L CA -1.086 53.781 54.840 0.045 0.000 0.814 127 L CB 1.491 43.549 42.059 -0.001 0.000 1.304 127 L HN 0.402 nan 8.230 nan 0.000 0.441 128 T N -3.393 111.187 114.554 0.044 0.000 2.726 128 T HA 0.062 4.412 4.350 -0.000 0.000 0.294 128 T C 0.835 175.549 174.700 0.023 0.000 1.013 128 T CA -0.318 61.804 62.100 0.037 0.000 0.996 128 T CB 1.151 70.044 68.868 0.042 0.000 1.016 128 T HN 0.642 nan 8.240 nan 0.000 0.529 129 E N 0.020 120.233 120.200 0.022 0.000 2.110 129 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 129 E C 2.045 178.650 176.600 0.008 0.000 0.988 129 E CA 1.761 58.169 56.400 0.013 0.000 0.804 129 E CB -0.286 29.424 29.700 0.017 0.000 0.745 129 E HN 0.880 nan 8.360 nan 0.000 0.458 130 E N 0.166 120.378 120.200 0.021 0.000 2.028 130 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 130 E C 1.763 178.384 176.600 0.034 0.000 0.988 130 E CA 1.138 57.555 56.400 0.028 0.000 0.799 130 E CB -0.097 29.627 29.700 0.040 0.000 0.755 130 E HN 0.228 nan 8.360 nan 0.000 0.447 131 E N 0.775 121.006 120.200 0.052 0.000 2.118 131 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 131 E C 2.050 178.592 176.600 -0.096 0.000 0.992 131 E CA 0.995 57.445 56.400 0.083 0.000 0.804 131 E CB -0.144 29.633 29.700 0.128 0.000 0.741 131 E HN 0.249 nan 8.360 nan 0.000 0.458 132 K N 1.230 121.574 120.400 -0.094 0.000 2.026 132 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 132 K C 2.270 178.775 176.600 -0.158 0.000 1.048 132 K CA 1.431 57.624 56.287 -0.156 0.000 0.929 132 K CB -0.022 32.430 32.500 -0.081 0.000 0.713 132 K HN -0.094 nan 8.250 nan 0.000 0.439 133 K N 0.658 121.012 120.400 -0.077 0.000 2.009 133 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 133 K C 1.649 178.224 176.600 -0.043 0.000 1.049 133 K CA 2.152 58.410 56.287 -0.047 0.000 0.929 133 K CB -0.176 32.319 32.500 -0.008 0.000 0.714 133 K HN 0.100 nan 8.250 nan 0.000 0.440 134 N N 0.744 119.441 118.700 -0.006 0.000 2.104 134 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 134 N C 1.664 177.198 175.510 0.039 0.000 1.024 134 N CA 1.639 54.739 53.050 0.084 0.000 0.853 134 N CB -0.388 38.236 38.487 0.228 0.000 1.008 134 N HN 0.362 nan 8.380 nan 0.000 0.424 135 A N 0.606 123.206 122.820 -0.366 0.000 1.902 135 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 135 A C 2.141 179.556 177.584 -0.282 0.000 1.181 135 A CA 1.487 53.092 52.037 -0.720 0.000 0.623 135 A CB -0.701 17.515 19.000 -1.306 0.000 0.818 135 A HN 0.372 nan 8.150 nan 0.000 0.443 136 Q N -0.621 119.041 119.800 -0.231 0.000 2.050 136 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 136 Q C 1.911 177.855 176.000 -0.095 0.000 0.980 136 Q CA 1.649 57.340 55.803 -0.186 0.000 0.840 136 Q CB -0.164 28.492 28.738 -0.137 0.000 0.898 136 Q HN 0.655 nan 8.270 nan 0.000 0.424 137 E N 0.844 121.049 120.200 0.008 0.000 2.035 137 E HA -0.254 4.096 4.350 -0.000 0.000 0.204 137 E C 1.926 178.578 176.600 0.086 0.000 1.025 137 E CA 1.562 58.020 56.400 0.096 0.000 0.835 137 E CB -0.366 29.386 29.700 0.087 0.000 0.764 137 E HN 0.153 nan 8.360 nan 0.000 0.457 138 K N 1.051 121.501 120.400 0.083 0.000 2.160 138 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 138 K C 1.891 178.508 176.600 0.028 0.000 1.047 138 K CA 1.503 57.847 56.287 0.097 0.000 0.930 138 K CB -0.527 32.099 32.500 0.210 0.000 0.720 138 K HN 0.154 nan 8.250 nan 0.000 0.450 139 A N -0.445 122.335 122.820 -0.067 0.000 1.883 139 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 139 A C 2.147 179.636 177.584 -0.158 0.000 1.186 139 A CA 1.687 53.625 52.037 -0.165 0.000 0.624 139 A CB -0.982 17.822 19.000 -0.326 0.000 0.822 139 A HN 0.488 nan 8.150 nan 0.000 0.444 140 Y N 0.334 120.629 120.300 -0.010 0.000 2.181 140 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 140 Y C 2.964 178.862 175.900 -0.002 0.000 1.146 140 Y CA 1.553 59.648 58.100 -0.009 0.000 1.164 140 Y CB -0.396 38.056 38.460 -0.013 0.000 0.982 140 Y HN 0.301 nan 8.280 nan 0.000 0.515 141 T N 0.395 115.033 114.554 0.141 0.000 2.867 141 T HA -0.138 4.211 4.350 -0.000 0.000 0.268 141 T C 1.821 176.552 174.700 0.051 0.000 1.057 141 T CA 1.070 63.221 62.100 0.085 0.000 1.136 141 T CB -0.321 68.588 68.868 0.068 0.000 0.874 141 T HN 0.265 nan 8.240 nan 0.000 0.466 142 L N 0.199 121.443 121.223 0.035 0.000 2.179 142 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 142 L C 0.746 177.620 176.870 0.007 0.000 1.096 142 L CA 0.711 55.558 54.840 0.012 0.000 0.779 142 L CB 0.212 42.271 42.059 -0.001 0.000 0.922 142 L HN 0.204 nan 8.230 nan 0.000 0.443 143 D N -1.036 119.377 120.400 0.020 0.000 2.319 143 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 143 D C 0.605 176.954 176.300 0.081 0.000 1.353 143 D CA 0.109 54.122 54.000 0.022 0.000 0.992 143 D CB 1.258 42.052 40.800 -0.010 0.000 1.368 143 D HN -0.017 nan 8.370 nan 0.000 0.564 144 S N 1.196 116.950 115.700 0.091 0.000 2.496 144 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 144 S C 1.614 176.287 174.600 0.121 0.000 0.996 144 S CA 0.782 59.067 58.200 0.142 0.000 0.927 144 S CB -0.101 63.147 63.200 0.079 0.000 0.774 144 S HN 0.307 nan 8.310 nan 0.000 0.524 145 S N 1.190 116.936 115.700 0.076 0.000 2.720 145 S HA 0.247 4.717 4.470 -0.000 0.000 0.222 145 S C 1.415 176.071 174.600 0.093 0.000 0.958 145 S CA -0.272 57.966 58.200 0.064 0.000 0.943 145 S CB -0.864 62.355 63.200 0.031 0.000 0.779 145 S HN 0.538 nan 8.310 nan 0.000 0.526 146 L N 0.733 122.041 121.223 0.141 0.000 2.012 146 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 146 L C 0.503 177.478 176.870 0.176 0.000 1.073 146 L CA 0.969 55.900 54.840 0.153 0.000 0.748 146 L CB -0.682 41.452 42.059 0.125 0.000 0.891 146 L HN 0.323 nan 8.230 nan 0.000 0.431 147 D N -0.077 120.448 120.400 0.209 0.000 2.425 147 D HA 0.262 4.902 4.640 -0.000 0.000 0.247 147 D C 1.088 177.452 176.300 0.106 0.000 1.147 147 D CA 1.229 55.321 54.000 0.153 0.000 0.879 147 D CB 1.125 41.991 40.800 0.111 0.000 1.179 147 D HN 0.355 nan 8.370 nan 0.000 0.456 148 G N 2.042 110.903 108.800 0.101 0.000 2.268 148 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 148 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 148 G C 0.498 175.459 174.900 0.101 0.000 1.010 148 G CA -0.034 45.115 45.100 0.082 0.000 0.618 148 G HN 0.557 nan 8.290 nan 0.000 0.516 149 L N 2.271 123.574 121.223 0.135 0.000 2.615 149 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 149 L C -0.037 176.965 176.870 0.220 0.000 1.237 149 L CA 0.643 55.584 54.840 0.168 0.000 0.905 149 L CB 0.406 42.584 42.059 0.199 0.000 1.149 149 L HN 0.258 nan 8.230 nan 0.000 0.499 150 S N 5.598 121.404 115.700 0.178 0.000 2.503 150 S HA 0.771 5.241 4.470 -0.000 0.000 0.301 150 S C -0.767 173.969 174.600 0.226 0.000 1.087 150 S CA -0.505 57.770 58.200 0.125 0.000 1.042 150 S CB 1.646 64.869 63.200 0.038 0.000 1.043 150 S HN 0.548 nan 8.310 nan 0.000 0.489 151 F N -0.373 119.619 119.950 0.070 0.000 2.662 151 F HA 0.750 5.277 4.527 -0.000 0.000 0.312 151 F C -0.705 175.107 175.800 0.020 0.000 1.113 151 F CA -1.474 56.562 58.000 0.061 0.000 0.951 151 F CB 1.204 40.297 39.000 0.155 0.000 1.344 151 F HN 0.440 nan 8.300 nan 0.000 0.462 152 R N 1.454 122.066 120.500 0.187 0.000 2.486 152 R HA 0.675 5.015 4.340 -0.000 0.000 0.286 152 R C -1.773 174.556 176.300 0.048 0.000 0.999 152 R CA -0.752 55.361 56.100 0.022 0.000 0.993 152 R CB 1.150 31.477 30.300 0.044 0.000 1.084 152 R HN 0.702 nan 8.270 nan 0.000 0.487 153 L N 4.813 125.911 121.223 -0.209 0.000 2.316 153 L HA 0.296 4.636 4.340 -0.000 0.000 0.280 153 L C -0.283 176.505 176.870 -0.138 0.000 1.006 153 L CA -0.269 54.433 54.840 -0.230 0.000 0.836 153 L CB 1.183 42.807 42.059 -0.725 0.000 1.221 153 L HN 0.826 nan 8.230 nan 0.000 0.418 154 N N 2.029 120.732 118.700 0.005 0.000 2.159 154 N HA 0.169 4.909 4.740 -0.000 0.000 0.217 154 N C 0.092 175.649 175.510 0.078 0.000 1.223 154 N CA -0.244 52.834 53.050 0.047 0.000 0.896 154 N CB 0.780 39.297 38.487 0.049 0.000 1.064 154 N HN 0.402 nan 8.380 nan 0.000 0.518 155 R N -0.273 120.287 120.500 0.101 0.000 2.774 155 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 155 R C -1.204 175.207 176.300 0.184 0.000 1.000 155 R CA -0.773 55.406 56.100 0.131 0.000 0.906 155 R CB 2.011 32.389 30.300 0.131 0.000 1.227 155 R HN -0.040 nan 8.270 nan 0.000 0.468 156 L N 0.789 122.142 121.223 0.218 0.000 2.341 156 L HA 0.810 5.150 4.340 -0.000 0.000 0.267 156 L C -0.605 176.501 176.870 0.393 0.000 1.009 156 L CA -1.022 54.008 54.840 0.317 0.000 0.819 156 L CB 2.134 44.384 42.059 0.318 0.000 1.323 156 L HN 0.713 nan 8.230 nan 0.000 0.425 157 A N 2.450 125.488 122.820 0.363 0.000 2.356 157 A HA 0.693 5.013 4.320 -0.000 0.000 0.310 157 A C -1.374 176.136 177.584 -0.123 0.000 1.075 157 A CA -0.464 51.680 52.037 0.179 0.000 0.746 157 A CB 1.638 20.758 19.000 0.200 0.000 1.221 157 A HN 0.521 nan 8.150 nan 0.000 0.443 158 L N 2.965 123.859 121.223 -0.547 0.000 2.257 158 L HA 0.672 5.012 4.340 -0.000 0.000 0.290 158 L C -0.627 175.955 176.870 -0.480 0.000 1.044 158 L CA 0.034 54.398 54.840 -0.793 0.000 0.810 158 L CB 0.305 41.495 42.059 -1.449 0.000 1.193 158 L HN 0.750 nan 8.230 nan 0.000 0.425 159 C N 2.954 121.964 119.300 -0.483 0.000 2.971 159 C HA 0.591 5.051 4.460 -0.000 0.000 0.310 159 C C -0.386 174.317 174.990 -0.478 0.000 1.285 159 C CA -1.333 57.358 59.018 -0.545 0.000 1.593 159 C CB 2.015 29.155 27.740 -1.000 0.000 2.076 159 C HN 0.704 nan 8.230 nan 0.000 0.472 160 K N 1.511 121.611 120.400 -0.500 0.000 2.339 160 K HA 0.609 4.929 4.320 -0.000 0.000 0.264 160 K C -0.603 175.655 176.600 -0.571 0.000 0.986 160 K CA 0.182 56.132 56.287 -0.562 0.000 0.866 160 K CB 1.365 33.574 32.500 -0.486 0.000 1.103 160 K HN 0.919 nan 8.250 nan 0.000 0.441 161 T N -0.494 113.651 114.554 -0.682 0.000 3.089 161 T HA 0.086 4.436 4.350 -0.000 0.000 0.340 161 T C -0.606 173.723 174.700 -0.619 0.000 1.008 161 T CA -1.011 60.476 62.100 -1.022 0.000 1.096 161 T CB 0.685 68.466 68.868 -1.812 0.000 1.024 161 T HN 0.355 nan 8.240 nan 0.000 0.477 162 D N 3.846 124.121 120.400 -0.209 0.000 2.356 162 D HA 0.005 4.645 4.640 -0.000 0.000 0.272 162 D C 1.491 177.882 176.300 0.151 0.000 1.337 162 D CA 0.180 54.172 54.000 -0.013 0.000 0.970 162 D CB 0.884 41.736 40.800 0.087 0.000 1.092 162 D HN 0.687 nan 8.370 nan 0.000 0.516 163 T N 1.179 115.720 114.554 -0.021 0.000 3.139 163 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 163 T C 0.991 175.815 174.700 0.206 0.000 1.164 163 T CA 0.629 62.709 62.100 -0.032 0.000 1.075 163 T CB -0.004 68.745 68.868 -0.198 0.000 0.904 163 T HN 0.495 nan 8.240 nan 0.000 0.540 164 E N 0.558 120.884 120.200 0.209 0.000 2.526 164 E HA 0.069 4.419 4.350 -0.000 0.000 0.208 164 E C -0.133 176.560 176.600 0.155 0.000 0.997 164 E CA -0.163 56.350 56.400 0.189 0.000 0.961 164 E CB 0.380 30.133 29.700 0.088 0.000 1.030 164 E HN 0.301 nan 8.360 nan 0.000 0.483 165 D N 1.671 122.210 120.400 0.231 0.000 2.500 165 D HA 0.051 4.691 4.640 -0.000 0.000 0.219 165 D C 0.570 176.910 176.300 0.067 0.000 1.137 165 D CA -0.121 53.956 54.000 0.129 0.000 0.946 165 D CB 0.388 41.295 40.800 0.180 0.000 1.022 165 D HN -0.124 nan 8.370 nan 0.000 0.518 166 K N 0.786 121.080 120.400 -0.176 0.000 2.519 166 K HA -0.087 4.233 4.320 -0.000 0.000 0.196 166 K C 1.509 177.937 176.600 -0.287 0.000 1.041 166 K CA 1.139 57.067 56.287 -0.599 0.000 0.954 166 K CB -0.082 31.566 32.500 -1.419 0.000 0.774 166 K HN 0.425 nan 8.250 nan 0.000 0.480 167 T N -1.635 112.823 114.554 -0.160 0.000 3.065 167 T HA 0.080 4.430 4.350 -0.000 0.000 0.252 167 T C 0.973 175.587 174.700 -0.144 0.000 1.099 167 T CA -0.180 61.860 62.100 -0.100 0.000 1.063 167 T CB -0.070 68.760 68.868 -0.063 0.000 0.948 167 T HN 0.061 nan 8.240 nan 0.000 0.506 168 L N 0.201 121.250 121.223 -0.291 0.000 4.988 168 L HA -0.213 4.127 4.340 -0.000 0.000 0.439 168 L C 1.489 178.227 176.870 -0.220 0.000 1.080 168 L CA 1.285 55.737 54.840 -0.647 0.000 1.018 168 L CB -1.695 39.950 42.059 -0.690 0.000 1.945 168 L HN 0.323 nan 8.230 nan 0.000 0.782 169 E N -1.005 119.157 120.200 -0.063 0.000 2.110 169 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 169 E C 1.846 178.494 176.600 0.079 0.000 0.988 169 E CA 1.742 58.152 56.400 0.017 0.000 0.804 169 E CB -0.181 29.527 29.700 0.015 0.000 0.745 169 E HN 0.618 nan 8.360 nan 0.000 0.458 170 T N 0.585 115.214 114.554 0.126 0.000 2.929 170 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 170 T C -0.056 174.812 174.700 0.279 0.000 1.085 170 T CA 0.269 62.480 62.100 0.184 0.000 1.125 170 T CB -0.153 68.839 68.868 0.207 0.000 0.874 170 T HN 0.119 nan 8.240 nan 0.000 0.494 171 W N 3.136 124.429 121.300 -0.011 0.000 2.397 171 W HA 0.375 5.034 4.660 -0.000 0.000 0.327 171 W C 0.331 176.800 176.519 -0.083 0.000 1.421 171 W CA -1.072 56.240 57.345 -0.055 0.000 1.288 171 W CB -0.379 29.093 29.460 0.021 0.000 1.312 171 W HN 0.139 nan 8.180 nan 0.000 0.559 172 E N 1.139 121.337 120.200 -0.002 0.000 2.224 172 E HA 0.303 4.652 4.350 -0.000 0.000 0.265 172 E C -0.722 175.781 176.600 -0.162 0.000 0.878 172 E CA -0.606 55.760 56.400 -0.056 0.000 0.759 172 E CB 1.667 31.327 29.700 -0.067 0.000 1.164 172 E HN 0.005 nan 8.360 nan 0.000 0.414 173 T N 2.545 117.028 114.554 -0.119 0.000 2.727 173 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 173 T C 1.042 175.673 174.700 -0.115 0.000 0.942 173 T CA -0.325 61.676 62.100 -0.164 0.000 0.997 173 T CB 0.899 69.718 68.868 -0.083 0.000 0.917 173 T HN 0.199 nan 8.240 nan 0.000 0.487 174 V N 2.016 121.841 119.914 -0.150 0.000 2.535 174 V HA 0.360 4.480 4.120 -0.000 0.000 0.246 174 V C 1.081 177.116 176.094 -0.098 0.000 1.045 174 V CA 1.072 63.312 62.300 -0.100 0.000 1.058 174 V CB -0.438 31.345 31.823 -0.066 0.000 0.689 174 V HN 0.994 nan 8.190 nan 0.000 0.461 175 A N -1.220 121.506 122.820 -0.157 0.000 2.608 175 A HA 0.722 5.042 4.320 -0.000 0.000 0.292 175 A C -1.517 176.089 177.584 0.036 0.000 1.066 175 A CA -0.338 51.671 52.037 -0.047 0.000 0.676 175 A CB 1.749 20.741 19.000 -0.013 0.000 1.277 175 A HN -0.078 nan 8.150 nan 0.000 0.413 176 V N -0.311 119.719 119.914 0.195 0.000 2.962 176 V HA 0.744 4.864 4.120 -0.000 0.000 0.313 176 V C -0.290 175.968 176.094 0.273 0.000 1.099 176 V CA -0.049 62.407 62.300 0.259 0.000 0.971 176 V CB 1.832 33.747 31.823 0.154 0.000 1.028 176 V HN 1.882 nan 8.190 nan 0.000 0.430 177 c N 1.413 120.149 118.600 0.227 0.000 3.170 177 c HA 0.664 5.234 4.570 -0.000 0.000 0.319 177 c C -1.033 173.099 174.090 0.070 0.000 1.260 177 c CA -1.019 55.361 56.329 0.084 0.000 1.374 177 c CB 1.541 44.000 42.510 -0.085 0.000 1.739 177 c HN 0.782 nan 8.230 nan 0.000 0.479 178 N N 1.322 120.046 118.700 0.040 0.000 2.473 178 N HA 0.611 5.351 4.740 -0.000 0.000 0.291 178 N C -1.112 174.416 175.510 0.030 0.000 1.083 178 N CA -0.301 52.776 53.050 0.045 0.000 0.951 178 N CB 1.566 40.077 38.487 0.039 0.000 1.164 178 N HN 0.543 nan 8.380 nan 0.000 0.480 179 L N 2.336 123.589 121.223 0.049 0.000 2.322 179 L HA 0.352 4.691 4.340 -0.000 0.000 0.279 179 L C 0.282 177.180 176.870 0.047 0.000 1.036 179 L CA -0.541 54.330 54.840 0.052 0.000 0.807 179 L CB 0.753 42.868 42.059 0.093 0.000 1.226 179 L HN 0.401 nan 8.230 nan 0.000 0.433 180 N N 3.531 122.253 118.700 0.038 0.000 2.463 180 N HA 0.532 5.272 4.740 -0.000 0.000 0.270 180 N C -2.373 173.163 175.510 0.043 0.000 1.205 180 N CA -1.101 51.968 53.050 0.033 0.000 0.974 180 N CB 0.327 38.826 38.487 0.020 0.000 1.197 180 N HN 0.390 nan 8.380 nan 0.000 0.504 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.124 63.100 0.041 0.000 0.800 181 P CB 0.000 31.720 31.700 0.033 0.000 0.726