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 1lue_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKDGVTAL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 V N 2.280 122.184 119.914 -0.016 0.000 2.733 1 V HA 0.571 4.690 4.120 -0.002 0.000 0.306 1 V C -0.869 175.201 176.094 -0.039 0.000 1.084 1 V CA -0.630 61.670 62.300 0.001 0.000 0.905 1 V CB 2.064 33.897 31.823 0.017 0.000 1.010 1 V HN 0.804 nan 8.190 nan 0.000 0.424 2 L N 3.346 124.525 121.223 -0.073 0.000 2.399 2 L HA 0.596 4.935 4.340 -0.002 0.000 0.266 2 L C 0.888 177.701 176.870 -0.095 0.000 1.114 2 L CA 0.597 55.274 54.840 -0.272 0.000 0.804 2 L CB 1.728 43.238 42.059 -0.914 0.000 1.146 2 L HN 0.908 nan 8.230 nan 0.000 0.451 3 S N 0.169 115.806 115.700 -0.105 0.000 2.645 3 S HA 0.204 4.674 4.470 -0.002 0.000 0.266 3 S C 0.906 175.572 174.600 0.111 0.000 1.258 3 S CA -0.353 57.859 58.200 0.019 0.000 0.990 3 S CB 1.039 64.234 63.200 -0.008 0.000 0.967 3 S HN 0.616 nan 8.310 nan 0.000 0.556 4 E N 1.465 121.767 120.200 0.171 0.000 2.110 4 E HA -0.018 4.331 4.350 -0.002 0.000 0.193 4 E C 2.003 178.703 176.600 0.166 0.000 0.988 4 E CA 1.872 58.410 56.400 0.229 0.000 0.804 4 E CB -1.168 28.618 29.700 0.143 0.000 0.745 4 E HN 0.846 nan 8.360 nan 0.000 0.458 5 G N 0.258 109.106 108.800 0.080 0.000 2.440 5 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 5 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 5 G C 1.462 176.378 174.900 0.026 0.000 1.154 5 G CA 0.888 46.015 45.100 0.045 0.000 0.767 5 G HN 0.374 nan 8.290 nan 0.000 0.552 6 E N -0.484 119.694 120.200 -0.037 0.000 2.072 6 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 6 E C 2.197 178.736 176.600 -0.102 0.000 0.985 6 E CA 0.679 57.001 56.400 -0.130 0.000 0.801 6 E CB -0.200 29.337 29.700 -0.270 0.000 0.750 6 E HN 0.712 nan 8.360 nan 0.000 0.452 7 W N 1.285 122.599 121.300 0.024 0.000 2.363 7 W HA -0.177 4.482 4.660 -0.001 0.000 0.296 7 W C 2.536 179.083 176.519 0.047 0.000 1.212 7 W CA 0.257 57.619 57.345 0.029 0.000 1.260 7 W CB 0.082 29.555 29.460 0.023 0.000 1.131 7 W HN 0.067 nan 8.180 nan 0.000 0.530 8 Q N 0.242 120.201 119.800 0.265 0.000 2.124 8 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 8 Q C 2.205 178.314 176.000 0.183 0.000 0.977 8 Q CA 1.338 57.255 55.803 0.189 0.000 0.850 8 Q CB -0.938 27.870 28.738 0.117 0.000 0.901 8 Q HN 0.455 nan 8.270 nan 0.000 0.429 9 L N -0.366 120.939 121.223 0.138 0.000 2.093 9 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 9 L C 2.405 179.404 176.870 0.214 0.000 1.085 9 L CA 0.625 55.552 54.840 0.145 0.000 0.755 9 L CB -0.452 41.646 42.059 0.064 0.000 0.904 9 L HN 0.019 nan 8.230 nan 0.000 0.435 10 V N 0.130 120.163 119.914 0.199 0.000 2.307 10 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 10 V C 2.304 178.572 176.094 0.290 0.000 1.045 10 V CA 1.579 64.022 62.300 0.239 0.000 1.024 10 V CB -0.309 31.642 31.823 0.213 0.000 0.651 10 V HN 0.348 nan 8.190 nan 0.000 0.449 11 L N -0.647 120.747 121.223 0.286 0.000 2.291 11 L HA -0.134 4.205 4.340 -0.002 0.000 0.214 11 L C 2.508 179.528 176.870 0.249 0.000 1.120 11 L CA 1.374 56.373 54.840 0.265 0.000 0.799 11 L CB -0.727 41.457 42.059 0.208 0.000 0.925 11 L HN 0.462 nan 8.230 nan 0.000 0.446 12 H N -0.378 118.780 119.070 0.147 0.000 2.357 12 H HA -0.145 4.410 4.556 -0.002 0.000 0.301 12 H C 2.105 177.471 175.328 0.064 0.000 1.082 12 H CA 1.857 57.962 56.048 0.095 0.000 1.342 12 H CB 0.028 29.840 29.762 0.083 0.000 1.389 12 H HN 0.037 nan 8.280 nan 0.000 0.511 13 V N 0.276 120.218 119.914 0.047 0.000 2.591 13 V HA -0.127 3.992 4.120 -0.002 0.000 0.249 13 V C 2.063 178.049 176.094 -0.180 0.000 1.053 13 V CA 1.463 63.697 62.300 -0.110 0.000 1.068 13 V CB -0.559 31.331 31.823 0.112 0.000 0.689 13 V HN 0.689 nan 8.190 nan 0.000 0.462 14 W N 0.491 121.701 121.300 -0.150 0.000 2.402 14 W HA -0.155 4.504 4.660 -0.001 0.000 0.286 14 W C 2.257 178.654 176.519 -0.204 0.000 1.221 14 W CA 1.510 58.757 57.345 -0.165 0.000 1.257 14 W CB -0.213 29.209 29.460 -0.064 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 A N 0.789 123.554 122.820 -0.092 0.000 1.972 15 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 15 A C 1.951 179.359 177.584 -0.292 0.000 1.169 15 A CA 1.592 53.539 52.037 -0.151 0.000 0.635 15 A CB -0.537 18.407 19.000 -0.093 0.000 0.810 15 A HN 0.075 nan 8.150 nan 0.000 0.446 16 K N -0.351 119.800 120.400 -0.414 0.000 2.103 16 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 16 K C 1.937 178.225 176.600 -0.520 0.000 1.052 16 K CA 1.102 57.129 56.287 -0.434 0.000 0.945 16 K CB -1.019 31.115 32.500 -0.610 0.000 0.722 16 K HN 0.335 nan 8.250 nan 0.000 0.443 17 V N 2.094 121.505 119.914 -0.839 0.000 2.392 17 V HA -0.210 3.909 4.120 -0.002 0.000 0.249 17 V C 1.948 177.513 176.094 -0.881 0.000 1.059 17 V CA 1.680 63.231 62.300 -1.248 0.000 1.051 17 V CB -0.463 30.402 31.823 -1.596 0.000 0.658 17 V HN 0.383 nan 8.190 nan 0.000 0.455 18 E N -0.017 119.781 120.200 -0.670 0.000 2.409 18 E HA -0.106 4.243 4.350 -0.002 0.000 0.198 18 E C 2.155 178.628 176.600 -0.211 0.000 1.024 18 E CA 0.823 56.995 56.400 -0.380 0.000 0.861 18 E CB -0.193 29.358 29.700 -0.248 0.000 0.788 18 E HN 0.636 nan 8.360 nan 0.000 0.521 19 A N 1.242 123.948 122.820 -0.191 0.000 2.066 19 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 19 A C 0.987 178.547 177.584 -0.039 0.000 1.157 19 A CA 1.004 52.990 52.037 -0.085 0.000 0.670 19 A CB 0.318 19.288 19.000 -0.051 0.000 0.804 19 A HN 0.098 nan 8.150 nan 0.000 0.453 20 D N -1.385 119.000 120.400 -0.026 0.000 2.823 20 D HA 0.295 4.934 4.640 -0.002 0.000 0.255 20 D C 0.657 177.006 176.300 0.081 0.000 1.257 20 D CA -0.238 53.792 54.000 0.050 0.000 0.803 20 D CB 0.319 41.181 40.800 0.103 0.000 1.384 20 D HN -0.122 nan 8.370 nan 0.000 0.541 21 V N 1.573 121.469 119.914 -0.030 0.000 2.295 21 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 21 V C 2.612 178.715 176.094 0.014 0.000 1.049 21 V CA 2.227 64.498 62.300 -0.049 0.000 1.024 21 V CB -0.703 31.090 31.823 -0.051 0.000 0.648 21 V HN 0.558 nan 8.190 nan 0.000 0.447 22 A N 0.595 123.422 122.820 0.011 0.000 1.902 22 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 22 A C 2.428 180.007 177.584 -0.008 0.000 1.181 22 A CA 2.047 54.086 52.037 0.002 0.000 0.623 22 A CB -1.264 17.732 19.000 -0.008 0.000 0.818 22 A HN 0.533 nan 8.150 nan 0.000 0.443 23 G N -1.342 107.453 108.800 -0.008 0.000 2.418 23 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 23 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 23 G C 1.387 176.222 174.900 -0.108 0.000 1.158 23 G CA 1.300 46.358 45.100 -0.070 0.000 0.771 23 G HN 0.688 nan 8.290 nan 0.000 0.545 24 H N 0.114 119.127 119.070 -0.094 0.000 2.389 24 H HA 0.067 4.622 4.556 -0.002 0.000 0.299 24 H C 2.799 178.079 175.328 -0.080 0.000 1.081 24 H CA 1.175 57.162 56.048 -0.101 0.000 1.345 24 H CB -0.288 29.382 29.762 -0.154 0.000 1.393 24 H HN 0.351 nan 8.280 nan 0.000 0.520 25 G N 0.170 109.001 108.800 0.051 0.000 2.418 25 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 25 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 25 G C 1.469 176.347 174.900 -0.036 0.000 1.158 25 G CA 0.714 45.823 45.100 0.016 0.000 0.771 25 G HN 0.401 nan 8.290 nan 0.000 0.545 26 Q N 0.051 119.817 119.800 -0.056 0.000 2.020 26 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 26 Q C 2.350 178.293 176.000 -0.095 0.000 0.982 26 Q CA 1.419 57.170 55.803 -0.087 0.000 0.838 26 Q CB -0.156 28.529 28.738 -0.087 0.000 0.899 26 Q HN 0.306 nan 8.270 nan 0.000 0.423 27 D N 0.622 120.967 120.400 -0.092 0.000 2.116 27 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 27 D C 1.814 178.072 176.300 -0.070 0.000 0.998 27 D CA 1.117 55.065 54.000 -0.087 0.000 0.836 27 D CB -0.194 40.535 40.800 -0.118 0.000 0.951 27 D HN 0.234 nan 8.370 nan 0.000 0.449 28 I N 0.203 120.740 120.570 -0.056 0.000 2.202 28 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 28 I C 2.423 178.444 176.117 -0.160 0.000 1.091 28 I CA 0.648 61.918 61.300 -0.049 0.000 1.368 28 I CB -0.125 37.881 38.000 0.009 0.000 1.058 28 I HN -0.007 nan 8.210 nan 0.000 0.410 29 L N 0.308 121.390 121.223 -0.235 0.000 2.056 29 L HA -0.206 4.133 4.340 -0.002 0.000 0.207 29 L C 2.515 178.968 176.870 -0.695 0.000 1.078 29 L CA 1.439 55.947 54.840 -0.553 0.000 0.749 29 L CB -0.376 41.419 42.059 -0.439 0.000 0.901 29 L HN 0.241 nan 8.230 nan 0.000 0.433 30 I N -0.502 119.900 120.570 -0.278 0.000 2.315 30 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 30 I C 2.774 178.821 176.117 -0.117 0.000 1.117 30 I CA 0.806 62.044 61.300 -0.104 0.000 1.404 30 I CB -0.232 37.739 38.000 -0.047 0.000 1.071 30 I HN 0.234 nan 8.210 nan 0.000 0.419 31 R N 1.561 121.976 120.500 -0.141 0.000 2.073 31 R HA -0.195 4.144 4.340 -0.002 0.000 0.234 31 R C 2.164 178.373 176.300 -0.152 0.000 1.134 31 R CA 1.643 57.664 56.100 -0.132 0.000 0.952 31 R CB -0.912 29.333 30.300 -0.091 0.000 0.850 31 R HN 0.256 nan 8.270 nan 0.000 0.433 32 L N -0.164 120.938 121.223 -0.201 0.000 2.012 32 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 32 L C 1.829 178.666 176.870 -0.055 0.000 1.073 32 L CA 1.856 56.608 54.840 -0.148 0.000 0.748 32 L CB -0.710 41.186 42.059 -0.272 0.000 0.891 32 L HN 0.166 nan 8.230 nan 0.000 0.431 33 F N 0.153 120.105 119.950 0.004 0.000 2.234 33 F HA -0.095 4.430 4.527 -0.002 0.000 0.299 33 F C 2.375 178.143 175.800 -0.054 0.000 1.087 33 F CA 1.046 59.043 58.000 -0.006 0.000 1.340 33 F CB -0.989 38.009 39.000 -0.004 0.000 1.031 33 F HN 0.127 nan 8.300 nan 0.000 0.500 34 K N -0.394 120.049 120.400 0.071 0.000 2.116 34 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 34 K C 2.153 178.673 176.600 -0.132 0.000 1.052 34 K CA 1.326 57.598 56.287 -0.025 0.000 0.952 34 K CB -0.303 32.164 32.500 -0.055 0.000 0.729 34 K HN 0.103 nan 8.250 nan 0.000 0.446 35 S N -0.012 115.546 115.700 -0.236 0.000 2.414 35 S HA -0.030 4.439 4.470 -0.002 0.000 0.227 35 S C 0.466 174.581 174.600 -0.809 0.000 1.022 35 S CA 0.681 58.571 58.200 -0.518 0.000 0.958 35 S CB 0.020 62.854 63.200 -0.610 0.000 0.797 35 S HN 0.311 nan 8.310 nan 0.000 0.493 36 H N -0.376 118.589 119.070 -0.174 0.000 2.429 36 H HA 0.261 4.816 4.556 -0.001 0.000 0.231 36 H C -2.400 172.908 175.328 -0.033 0.000 1.416 36 H CA -1.698 54.228 56.048 -0.203 0.000 1.443 36 H CB 0.758 30.259 29.762 -0.435 0.000 1.591 36 H HN 0.113 nan 8.280 nan 0.000 0.507 37 P HA -0.246 nan 4.420 nan 0.000 0.217 37 P C 1.811 179.167 177.300 0.093 0.000 1.148 37 P CA 1.417 64.566 63.100 0.081 0.000 0.834 37 P CB 0.416 32.137 31.700 0.035 0.000 0.783 38 E N -0.329 119.932 120.200 0.101 0.000 2.204 38 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 38 E C 1.467 178.120 176.600 0.089 0.000 0.990 38 E CA 2.067 58.538 56.400 0.118 0.000 0.821 38 E CB -1.686 28.128 29.700 0.190 0.000 0.750 38 E HN 0.335 nan 8.360 nan 0.000 0.477 39 T N -0.359 114.201 114.554 0.010 0.000 2.915 39 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 39 T C 1.929 176.819 174.700 0.316 0.000 1.071 39 T CA 0.881 62.990 62.100 0.016 0.000 1.132 39 T CB -0.329 68.576 68.868 0.061 0.000 0.878 39 T HN 0.128 nan 8.240 nan 0.000 0.479 40 L N 1.550 122.882 121.223 0.182 0.000 2.275 40 L HA 0.108 4.447 4.340 -0.002 0.000 0.215 40 L C 2.256 179.120 176.870 -0.009 0.000 1.119 40 L CA 1.483 56.231 54.840 -0.153 0.000 0.790 40 L CB -0.734 41.085 42.059 -0.400 0.000 0.919 40 L HN 0.300 nan 8.230 nan 0.000 0.443 41 E N -0.796 119.437 120.200 0.054 0.000 2.268 41 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 41 E C 1.587 178.201 176.600 0.024 0.000 0.995 41 E CA 0.498 56.922 56.400 0.041 0.000 0.836 41 E CB 0.015 29.759 29.700 0.073 0.000 0.763 41 E HN 0.372 nan 8.360 nan 0.000 0.491 42 K N 0.146 120.572 120.400 0.044 0.000 2.365 42 K HA -0.006 4.313 4.320 -0.002 0.000 0.199 42 K C 0.120 176.507 176.600 -0.356 0.000 1.045 42 K CA 0.484 56.701 56.287 -0.117 0.000 0.962 42 K CB 0.033 32.463 32.500 -0.116 0.000 0.759 42 K HN 0.089 nan 8.250 nan 0.000 0.469 43 F N 2.107 121.917 119.950 -0.233 0.000 2.384 43 F HA 0.128 4.654 4.527 -0.002 0.000 0.359 43 F C 1.084 176.584 175.800 -0.499 0.000 1.143 43 F CA -0.555 57.152 58.000 -0.488 0.000 1.216 43 F CB 0.594 39.037 39.000 -0.930 0.000 1.512 43 F HN -0.098 nan 8.300 nan 0.000 0.573 44 D N 1.362 121.652 120.400 -0.183 0.000 2.190 44 D HA -0.185 4.455 4.640 -0.002 0.000 0.200 44 D C 2.158 178.409 176.300 -0.081 0.000 0.992 44 D CA 1.240 55.177 54.000 -0.105 0.000 0.854 44 D CB 0.055 40.814 40.800 -0.068 0.000 0.936 44 D HN 0.519 nan 8.370 nan 0.000 0.462 45 R N -0.109 120.312 120.500 -0.132 0.000 2.105 45 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 45 R C 1.150 177.576 176.300 0.210 0.000 1.135 45 R CA 1.124 57.243 56.100 0.032 0.000 0.967 45 R CB -0.097 30.289 30.300 0.144 0.000 0.861 45 R HN 0.335 nan 8.270 nan 0.000 0.442 46 F N -2.396 117.646 119.950 0.153 0.000 2.777 46 F HA 0.430 4.956 4.527 -0.002 0.000 0.361 46 F C 0.516 176.264 175.800 -0.087 0.000 1.254 46 F CA -0.938 57.087 58.000 0.041 0.000 1.181 46 F CB 0.132 39.067 39.000 -0.109 0.000 1.082 46 F HN -0.350 nan 8.300 nan 0.000 0.510 47 K N 0.725 121.135 120.400 0.016 0.000 2.280 47 K HA -0.170 4.149 4.320 -0.002 0.000 0.202 47 K C 1.785 178.400 176.600 0.026 0.000 1.047 47 K CA 1.592 57.864 56.287 -0.024 0.000 0.942 47 K CB -0.496 32.004 32.500 -0.001 0.000 0.739 47 K HN 0.610 nan 8.250 nan 0.000 0.457 48 H N 0.599 119.673 119.070 0.007 0.000 2.547 48 H HA 0.061 4.616 4.556 -0.002 0.000 0.272 48 H C 0.521 175.858 175.328 0.014 0.000 0.989 48 H CA -0.003 56.052 56.048 0.011 0.000 1.214 48 H CB -0.700 29.073 29.762 0.019 0.000 1.389 48 H HN 0.035 nan 8.280 nan 0.000 0.577 49 L N 1.879 122.833 121.223 -0.447 0.000 2.540 49 L HA -0.035 4.304 4.340 -0.002 0.000 0.276 49 L C 1.175 177.967 176.870 -0.131 0.000 1.212 49 L CA 0.406 55.066 54.840 -0.300 0.000 0.893 49 L CB 0.636 42.543 42.059 -0.254 0.000 1.138 49 L HN 0.200 nan 8.230 nan 0.000 0.491 50 K N 0.770 121.122 120.400 -0.081 0.000 2.313 50 K HA 0.096 4.415 4.320 -0.002 0.000 0.197 50 K C 0.597 177.177 176.600 -0.034 0.000 1.061 50 K CA 0.467 56.730 56.287 -0.040 0.000 0.980 50 K CB 0.570 33.060 32.500 -0.016 0.000 0.888 50 K HN 0.813 nan 8.250 nan 0.000 0.502 51 T N -2.318 112.212 114.554 -0.040 0.000 2.907 51 T HA 0.211 4.560 4.350 -0.002 0.000 0.290 51 T C 0.797 175.477 174.700 -0.033 0.000 1.066 51 T CA -0.889 61.193 62.100 -0.030 0.000 1.012 51 T CB 2.352 71.204 68.868 -0.025 0.000 1.184 51 T HN 0.072 nan 8.240 nan 0.000 0.522 52 E N 0.338 120.523 120.200 -0.025 0.000 2.110 52 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 52 E C 2.202 178.781 176.600 -0.036 0.000 0.988 52 E CA 1.190 57.576 56.400 -0.024 0.000 0.804 52 E CB -0.504 29.183 29.700 -0.022 0.000 0.745 52 E HN 0.757 nan 8.360 nan 0.000 0.458 53 A N 1.168 123.967 122.820 -0.035 0.000 1.902 53 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 53 A C 1.941 179.497 177.584 -0.047 0.000 1.181 53 A CA 1.725 53.740 52.037 -0.038 0.000 0.623 53 A CB -0.512 18.470 19.000 -0.030 0.000 0.818 53 A HN 0.343 nan 8.150 nan 0.000 0.443 54 E N -0.762 119.407 120.200 -0.051 0.000 2.106 54 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 54 E C 2.086 178.628 176.600 -0.097 0.000 0.984 54 E CA 1.319 57.679 56.400 -0.067 0.000 0.806 54 E CB -0.247 29.409 29.700 -0.073 0.000 0.750 54 E HN 0.674 nan 8.360 nan 0.000 0.458 55 M N 0.480 120.024 119.600 -0.094 0.000 2.132 55 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 55 M C 2.051 178.279 176.300 -0.121 0.000 1.065 55 M CA 1.395 56.623 55.300 -0.119 0.000 1.122 55 M CB -0.129 32.441 32.600 -0.049 0.000 1.365 55 M HN -0.076 nan 8.290 nan 0.000 0.411 56 K N 0.249 120.598 120.400 -0.085 0.000 2.211 56 K HA -0.039 4.280 4.320 -0.002 0.000 0.203 56 K C 1.789 178.340 176.600 -0.082 0.000 1.050 56 K CA 1.250 57.489 56.287 -0.081 0.000 0.945 56 K CB -0.117 32.346 32.500 -0.062 0.000 0.732 56 K HN 0.286 nan 8.250 nan 0.000 0.451 57 A N 0.809 123.582 122.820 -0.079 0.000 2.238 57 A HA 0.031 4.350 4.320 -0.002 0.000 0.210 57 A C 0.925 178.462 177.584 -0.078 0.000 1.179 57 A CA -0.044 51.953 52.037 -0.066 0.000 0.827 57 A CB 0.208 19.180 19.000 -0.048 0.000 0.856 57 A HN 0.117 nan 8.150 nan 0.000 0.488 58 S N 0.859 116.485 115.700 -0.123 0.000 2.455 58 S HA 0.131 4.601 4.470 -0.002 0.000 0.278 58 S C 1.205 175.715 174.600 -0.149 0.000 1.216 58 S CA 0.184 58.292 58.200 -0.154 0.000 1.055 58 S CB 0.324 63.352 63.200 -0.288 0.000 0.939 58 S HN 0.624 nan 8.310 nan 0.000 0.494 59 E N 3.351 123.500 120.200 -0.084 0.000 2.152 59 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 59 E C 0.545 177.110 176.600 -0.059 0.000 0.983 59 E CA 0.952 57.318 56.400 -0.056 0.000 0.818 59 E CB -0.175 29.515 29.700 -0.017 0.000 0.758 59 E HN 0.573 nan 8.360 nan 0.000 0.467 60 D N 1.287 121.652 120.400 -0.058 0.000 2.117 60 D HA -0.123 4.516 4.640 -0.002 0.000 0.198 60 D C 2.051 178.270 176.300 -0.136 0.000 0.982 60 D CA 0.726 54.732 54.000 0.010 0.000 0.828 60 D CB -0.176 40.730 40.800 0.177 0.000 0.967 60 D HN 0.208 nan 8.370 nan 0.000 0.464 61 L N 0.692 121.584 121.223 -0.552 0.000 2.056 61 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 61 L C 2.272 178.982 176.870 -0.266 0.000 1.078 61 L CA 1.433 55.818 54.840 -0.758 0.000 0.749 61 L CB -0.085 41.433 42.059 -0.901 0.000 0.901 61 L HN -0.096 nan 8.230 nan 0.000 0.433 62 K N -0.016 120.273 120.400 -0.186 0.000 2.057 62 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 62 K C 2.104 178.686 176.600 -0.029 0.000 1.049 62 K CA 1.642 57.875 56.287 -0.091 0.000 0.931 62 K CB -0.009 32.447 32.500 -0.074 0.000 0.714 62 K HN 0.284 nan 8.250 nan 0.000 0.440 63 K N 0.306 120.702 120.400 -0.007 0.000 2.057 63 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 63 K C 1.727 178.378 176.600 0.086 0.000 1.049 63 K CA 1.602 57.915 56.287 0.044 0.000 0.931 63 K CB -0.088 32.449 32.500 0.062 0.000 0.714 63 K HN 0.221 nan 8.250 nan 0.000 0.440 64 D N 0.118 120.588 120.400 0.118 0.000 2.178 64 D HA -0.085 4.554 4.640 -0.002 0.000 0.202 64 D C 1.923 178.314 176.300 0.152 0.000 0.974 64 D CA 1.065 55.182 54.000 0.196 0.000 0.841 64 D CB -0.361 40.641 40.800 0.336 0.000 0.953 64 D HN 0.340 nan 8.370 nan 0.000 0.478 65 G N 0.548 109.393 108.800 0.075 0.000 2.418 65 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 65 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 65 G C 1.850 176.796 174.900 0.075 0.000 1.158 65 G CA 0.618 45.752 45.100 0.056 0.000 0.771 65 G HN 0.228 nan 8.290 nan 0.000 0.545 66 V N 0.962 120.914 119.914 0.063 0.000 2.343 66 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 66 V C 3.163 179.312 176.094 0.093 0.000 1.051 66 V CA 2.346 64.686 62.300 0.066 0.000 1.036 66 V CB -0.891 30.961 31.823 0.048 0.000 0.654 66 V HN 0.379 nan 8.190 nan 0.000 0.451 67 T N 0.348 114.968 114.554 0.109 0.000 2.746 67 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 67 T C 2.054 176.838 174.700 0.140 0.000 1.039 67 T CA 1.672 63.847 62.100 0.125 0.000 1.142 67 T CB -0.416 68.539 68.868 0.145 0.000 0.866 67 T HN 0.572 nan 8.240 nan 0.000 0.444 68 A N 1.255 124.171 122.820 0.160 0.000 1.877 68 A HA 0.042 4.361 4.320 -0.002 0.000 0.216 68 A C 2.318 179.984 177.584 0.135 0.000 1.186 68 A CA 1.135 53.270 52.037 0.163 0.000 0.620 68 A CB -0.841 18.276 19.000 0.194 0.000 0.822 68 A HN 0.459 nan 8.150 nan 0.000 0.443 69 L N -0.669 120.647 121.223 0.156 0.000 2.141 69 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 69 L C 2.695 179.722 176.870 0.261 0.000 1.094 69 L CA 1.700 56.681 54.840 0.236 0.000 0.763 69 L CB -0.889 41.288 42.059 0.197 0.000 0.908 69 L HN 0.363 nan 8.230 nan 0.000 0.437 70 T N -0.096 114.560 114.554 0.170 0.000 2.821 70 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 70 T C 2.006 176.768 174.700 0.104 0.000 1.046 70 T CA 1.235 63.424 62.100 0.148 0.000 1.139 70 T CB -0.091 68.841 68.868 0.106 0.000 0.871 70 T HN 0.437 nan 8.240 nan 0.000 0.454 71 A N 1.221 124.089 122.820 0.080 0.000 1.898 71 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 71 A C 2.205 179.764 177.584 -0.042 0.000 1.181 71 A CA 1.086 53.145 52.037 0.037 0.000 0.620 71 A CB -0.709 18.326 19.000 0.058 0.000 0.819 71 A HN 0.407 nan 8.150 nan 0.000 0.442 72 L N 0.156 121.331 121.223 -0.079 0.000 2.093 72 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 72 L C 2.328 178.970 176.870 -0.379 0.000 1.085 72 L CA 2.213 56.886 54.840 -0.279 0.000 0.755 72 L CB -1.034 40.855 42.059 -0.283 0.000 0.904 72 L HN 0.282 nan 8.230 nan 0.000 0.435 73 G N -0.990 107.684 108.800 -0.210 0.000 2.418 73 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 73 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 73 G C 1.603 176.385 174.900 -0.198 0.000 1.158 73 G CA 0.761 45.683 45.100 -0.296 0.000 0.771 73 G HN 0.622 nan 8.290 nan 0.000 0.545 74 A N 0.635 123.410 122.820 -0.076 0.000 1.933 74 A HA 0.063 4.382 4.320 -0.002 0.000 0.218 74 A C 2.395 179.933 177.584 -0.076 0.000 1.175 74 A CA 1.227 53.235 52.037 -0.048 0.000 0.628 74 A CB -0.316 18.681 19.000 -0.004 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 I N -0.415 120.093 120.570 -0.103 0.000 2.202 75 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 75 I C 2.342 178.415 176.117 -0.073 0.000 1.091 75 I CA 1.055 62.321 61.300 -0.056 0.000 1.368 75 I CB -0.307 37.632 38.000 -0.102 0.000 1.058 75 I HN 0.286 nan 8.210 nan 0.000 0.410 76 L N 0.461 121.561 121.223 -0.206 0.000 2.083 76 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 76 L C 2.378 179.106 176.870 -0.238 0.000 1.083 76 L CA 1.477 56.209 54.840 -0.179 0.000 0.752 76 L CB -0.562 41.262 42.059 -0.393 0.000 0.899 76 L HN 0.194 nan 8.230 nan 0.000 0.433 77 K N -0.261 120.009 120.400 -0.216 0.000 2.362 77 K HA -0.104 4.215 4.320 -0.002 0.000 0.200 77 K C 1.753 178.218 176.600 -0.225 0.000 1.046 77 K CA 0.579 56.758 56.287 -0.180 0.000 0.952 77 K CB 0.086 32.529 32.500 -0.096 0.000 0.753 77 K HN 0.118 nan 8.250 nan 0.000 0.466 78 K N 0.913 121.183 120.400 -0.216 0.000 2.432 78 K HA 0.002 4.321 4.320 -0.002 0.000 0.196 78 K C 0.008 176.395 176.600 -0.356 0.000 1.038 78 K CA 0.388 56.563 56.287 -0.188 0.000 0.986 78 K CB 0.116 32.581 32.500 -0.057 0.000 0.782 78 K HN 0.081 nan 8.250 nan 0.000 0.485 79 K N -0.089 119.841 120.400 -0.785 0.000 3.148 79 K HA -0.256 4.063 4.320 -0.002 0.000 0.267 79 K C 0.688 176.717 176.600 -0.951 0.000 0.996 79 K CA 0.290 55.538 56.287 -1.733 0.000 0.737 79 K CB -1.897 29.750 32.500 -1.422 0.000 1.308 79 K HN 0.490 nan 8.250 nan 0.000 0.470 80 G N -0.505 107.987 108.800 -0.513 0.000 2.258 80 G HA2 -0.305 3.655 3.960 -0.002 0.000 0.233 80 G HA3 -0.305 3.655 3.960 -0.002 0.000 0.233 80 G C -0.116 174.301 174.900 -0.805 0.000 1.006 80 G CA 0.259 45.090 45.100 -0.448 0.000 0.620 80 G HN 0.554 nan 8.290 nan 0.000 0.511 81 H N 1.300 120.135 119.070 -0.392 0.000 2.640 81 H HA 0.451 5.006 4.556 -0.001 0.000 0.220 81 H C 1.274 176.506 175.328 -0.160 0.000 1.852 81 H CA 0.373 56.267 56.048 -0.256 0.000 1.275 81 H CB -0.531 29.131 29.762 -0.166 0.000 1.675 81 H HN 0.767 nan 8.280 nan 0.000 0.523 82 H N -0.013 119.074 119.070 0.029 0.000 2.486 82 H HA 0.077 4.632 4.556 -0.002 0.000 0.284 82 H C 0.783 176.133 175.328 0.037 0.000 1.103 82 H CA -0.183 55.884 56.048 0.031 0.000 1.089 82 H CB 0.612 30.397 29.762 0.038 0.000 1.603 82 H HN 0.457 nan 8.280 nan 0.000 0.557 83 E N 1.916 122.249 120.200 0.222 0.000 2.049 83 E HA -0.244 4.105 4.350 -0.002 0.000 0.198 83 E C 2.071 178.738 176.600 0.112 0.000 1.007 83 E CA 1.400 57.897 56.400 0.161 0.000 0.809 83 E CB -0.563 29.193 29.700 0.093 0.000 0.749 83 E HN 0.496 nan 8.360 nan 0.000 0.450 84 A N 1.462 124.336 122.820 0.091 0.000 1.933 84 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 84 A C 2.048 179.674 177.584 0.069 0.000 1.175 84 A CA 1.871 53.948 52.037 0.067 0.000 0.628 84 A CB -0.456 18.575 19.000 0.052 0.000 0.814 84 A HN 0.230 nan 8.150 nan 0.000 0.444 85 E N -0.516 119.734 120.200 0.083 0.000 2.106 85 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 85 E C 1.718 178.357 176.600 0.064 0.000 0.984 85 E CA 0.643 57.087 56.400 0.072 0.000 0.806 85 E CB -0.267 29.478 29.700 0.076 0.000 0.750 85 E HN 0.453 nan 8.360 nan 0.000 0.458 86 L N 0.788 122.046 121.223 0.058 0.000 2.217 86 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 86 L C 1.765 178.657 176.870 0.037 0.000 1.107 86 L CA 1.434 56.287 54.840 0.021 0.000 0.783 86 L CB -0.227 41.809 42.059 -0.038 0.000 0.919 86 L HN -0.001 nan 8.230 nan 0.000 0.442 87 K N -0.015 120.415 120.400 0.050 0.000 2.001 87 K HA -0.167 4.153 4.320 -0.002 0.000 0.214 87 K C -0.373 176.265 176.600 0.062 0.000 1.050 87 K CA 1.957 58.275 56.287 0.053 0.000 0.934 87 K CB -1.413 31.116 32.500 0.048 0.000 0.718 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 P HA -0.160 nan 4.420 nan 0.000 0.218 88 P C 1.502 178.868 177.300 0.110 0.000 1.149 88 P CA 1.059 64.204 63.100 0.074 0.000 0.817 88 P CB 0.090 31.833 31.700 0.071 0.000 0.785 89 L N 0.331 121.620 121.223 0.110 0.000 2.056 89 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 89 L C 2.583 179.555 176.870 0.169 0.000 1.078 89 L CA 1.985 56.901 54.840 0.126 0.000 0.749 89 L CB -1.494 40.596 42.059 0.051 0.000 0.901 89 L HN -0.096 nan 8.230 nan 0.000 0.433 90 A N -1.112 121.791 122.820 0.138 0.000 1.902 90 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 90 A C 2.315 180.039 177.584 0.233 0.000 1.181 90 A CA 1.810 53.993 52.037 0.245 0.000 0.623 90 A CB -0.705 18.397 19.000 0.170 0.000 0.818 90 A HN 0.646 nan 8.150 nan 0.000 0.443 91 Q N 0.331 120.205 119.800 0.123 0.000 2.050 91 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 91 Q C 2.296 178.282 176.000 -0.024 0.000 0.980 91 Q CA 2.419 58.243 55.803 0.034 0.000 0.840 91 Q CB -0.214 28.534 28.738 0.015 0.000 0.898 91 Q HN 0.779 nan 8.270 nan 0.000 0.424 92 S N -0.717 115.003 115.700 0.034 0.000 2.368 92 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 92 S C 1.543 176.000 174.600 -0.238 0.000 1.029 92 S CA 1.318 59.439 58.200 -0.131 0.000 0.988 92 S CB -0.575 62.620 63.200 -0.009 0.000 0.838 92 S HN 0.527 nan 8.310 nan 0.000 0.462 93 H N 1.555 120.631 119.070 0.009 0.000 2.495 93 H HA 0.450 5.005 4.556 -0.002 0.000 0.287 93 H C 2.299 177.548 175.328 -0.131 0.000 1.033 93 H CA 0.903 57.021 56.048 0.117 0.000 1.307 93 H CB -0.403 29.552 29.762 0.323 0.000 1.401 93 H HN 0.596 nan 8.280 nan 0.000 0.555 94 A N -0.492 122.186 122.820 -0.238 0.000 1.887 94 A HA -0.037 4.282 4.320 -0.002 0.000 0.212 94 A C 2.186 179.256 177.584 -0.857 0.000 1.198 94 A CA 1.516 53.041 52.037 -0.854 0.000 0.628 94 A CB -0.339 18.211 19.000 -0.752 0.000 0.847 94 A HN 0.373 nan 8.150 nan 0.000 0.449 95 T N -0.960 113.304 114.554 -0.483 0.000 3.010 95 T HA 0.053 4.402 4.350 -0.002 0.000 0.252 95 T C 1.947 176.432 174.700 -0.358 0.000 1.047 95 T CA 1.315 63.181 62.100 -0.391 0.000 1.140 95 T CB 0.084 68.802 68.868 -0.250 0.000 0.885 95 T HN 0.469 nan 8.240 nan 0.000 0.464 96 K N 0.009 120.163 120.400 -0.410 0.000 2.121 96 K HA -0.000 4.319 4.320 -0.002 0.000 0.203 96 K C 2.121 178.492 176.600 -0.381 0.000 1.041 96 K CA 0.512 56.543 56.287 -0.426 0.000 0.969 96 K CB 0.102 32.261 32.500 -0.569 0.000 0.799 96 K HN 0.271 nan 8.250 nan 0.000 0.456 97 H N 0.714 119.626 119.070 -0.264 0.000 2.512 97 H HA 0.123 4.678 4.556 -0.002 0.000 0.279 97 H C -0.003 175.179 175.328 -0.243 0.000 0.999 97 H CA 0.637 56.516 56.048 -0.282 0.000 1.283 97 H CB 0.182 29.698 29.762 -0.409 0.000 1.421 97 H HN 0.043 nan 8.280 nan 0.000 0.554 98 K N 0.577 120.839 120.400 -0.231 0.000 3.619 98 K HA -0.109 4.210 4.320 -0.002 0.000 0.275 98 K C -1.112 175.453 176.600 -0.059 0.000 0.993 98 K CA 0.157 56.265 56.287 -0.299 0.000 0.787 98 K CB -1.466 30.900 32.500 -0.223 0.000 1.431 98 K HN 0.204 nan 8.250 nan 0.000 0.451 99 I N 2.083 122.696 120.570 0.072 0.000 2.307 99 I HA 0.235 4.404 4.170 -0.002 0.000 0.289 99 I C -1.597 174.699 176.117 0.300 0.000 1.021 99 I CA -2.708 58.718 61.300 0.209 0.000 1.224 99 I CB 0.512 38.733 38.000 0.369 0.000 1.376 99 I HN 0.081 nan 8.210 nan 0.000 0.470 100 P HA 0.169 nan 4.420 nan 0.000 0.272 100 P C 1.104 178.387 177.300 -0.028 0.000 1.230 100 P CA -0.401 62.657 63.100 -0.070 0.000 0.788 100 P CB 1.588 33.067 31.700 -0.369 0.000 0.949 101 I N 1.002 121.548 120.570 -0.040 0.000 2.335 101 I HA -0.233 3.936 4.170 -0.002 0.000 0.251 101 I C 2.279 178.301 176.117 -0.157 0.000 1.129 101 I CA 1.746 62.980 61.300 -0.111 0.000 1.402 101 I CB -1.458 36.445 38.000 -0.162 0.000 1.069 101 I HN 0.469 nan 8.210 nan 0.000 0.424 102 K N 0.981 121.238 120.400 -0.238 0.000 2.113 102 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 102 K C 2.173 178.428 176.600 -0.575 0.000 1.047 102 K CA 1.669 57.706 56.287 -0.416 0.000 0.928 102 K CB -0.489 31.771 32.500 -0.401 0.000 0.716 102 K HN 0.401 nan 8.250 nan 0.000 0.446 103 Y N -0.205 119.833 120.300 -0.437 0.000 2.373 103 Y HA -0.091 4.458 4.550 -0.001 0.000 0.293 103 Y C 1.794 177.671 175.900 -0.039 0.000 1.129 103 Y CA 0.208 58.170 58.100 -0.229 0.000 1.226 103 Y CB 0.113 38.608 38.460 0.058 0.000 1.000 103 Y HN -0.012 nan 8.280 nan 0.000 0.549 104 L N -0.199 121.097 121.223 0.123 0.000 2.156 104 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 104 L C 2.000 178.940 176.870 0.116 0.000 1.095 104 L CA 1.094 56.023 54.840 0.148 0.000 0.770 104 L CB -0.326 41.779 42.059 0.076 0.000 0.914 104 L HN 0.249 nan 8.230 nan 0.000 0.439 105 E N 0.045 120.247 120.200 0.004 0.000 2.072 105 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 105 E C 2.197 178.913 176.600 0.195 0.000 0.985 105 E CA 1.115 57.542 56.400 0.045 0.000 0.801 105 E CB -0.095 29.574 29.700 -0.052 0.000 0.750 105 E HN 0.439 nan 8.360 nan 0.000 0.452 106 F N 0.668 120.631 119.950 0.021 0.000 2.134 106 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 106 F C 2.513 178.353 175.800 0.067 0.000 1.097 106 F CA 0.255 58.225 58.000 -0.051 0.000 1.264 106 F CB -0.064 38.769 39.000 -0.279 0.000 1.001 106 F HN 0.055 nan 8.300 nan 0.000 0.479 107 I N -0.620 120.124 120.570 0.289 0.000 2.546 107 I HA -0.241 3.928 4.170 -0.002 0.000 0.255 107 I C 2.228 178.453 176.117 0.180 0.000 1.163 107 I CA 0.880 62.303 61.300 0.205 0.000 1.457 107 I CB -0.088 38.030 38.000 0.198 0.000 1.092 107 I HN 0.005 nan 8.210 nan 0.000 0.434 108 S N 0.346 116.160 115.700 0.191 0.000 2.382 108 S HA -0.242 4.227 4.470 -0.002 0.000 0.228 108 S C 1.837 176.545 174.600 0.179 0.000 1.027 108 S CA 1.512 59.814 58.200 0.171 0.000 0.991 108 S CB -0.248 63.052 63.200 0.166 0.000 0.823 108 S HN 0.543 nan 8.310 nan 0.000 0.469 109 E N 1.205 121.524 120.200 0.198 0.000 2.106 109 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 109 E C 2.108 178.818 176.600 0.183 0.000 0.984 109 E CA 0.973 57.490 56.400 0.194 0.000 0.806 109 E CB -0.208 29.622 29.700 0.217 0.000 0.750 109 E HN 0.477 nan 8.360 nan 0.000 0.458 110 A N 1.089 124.005 122.820 0.160 0.000 1.930 110 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 110 A C 2.143 179.817 177.584 0.149 0.000 1.175 110 A CA 1.083 53.194 52.037 0.123 0.000 0.627 110 A CB -0.531 18.506 19.000 0.061 0.000 0.815 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 I N -0.346 120.310 120.570 0.144 0.000 2.179 111 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 111 I C 2.297 178.489 176.117 0.126 0.000 1.088 111 I CA 1.398 62.782 61.300 0.139 0.000 1.357 111 I CB -0.312 37.784 38.000 0.160 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N -0.029 120.653 120.570 0.187 0.000 2.286 112 I HA -0.340 3.829 4.170 -0.002 0.000 0.248 112 I C 2.650 178.901 176.117 0.224 0.000 1.115 112 I CA 1.553 63.006 61.300 0.255 0.000 1.392 112 I CB -0.524 37.663 38.000 0.311 0.000 1.065 112 I HN 0.316 nan 8.210 nan 0.000 0.418 113 H N 0.513 119.654 119.070 0.119 0.000 2.321 113 H HA -0.132 4.423 4.556 -0.002 0.000 0.300 113 H C 2.139 177.518 175.328 0.084 0.000 1.087 113 H CA 1.978 58.089 56.048 0.105 0.000 1.319 113 H CB -0.035 29.762 29.762 0.059 0.000 1.379 113 H HN 0.030 nan 8.280 nan 0.000 0.501 114 V N 0.131 120.090 119.914 0.075 0.000 2.358 114 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 114 V C 2.374 178.402 176.094 -0.111 0.000 1.047 114 V CA 1.397 63.682 62.300 -0.025 0.000 1.035 114 V CB -0.521 31.322 31.823 0.034 0.000 0.658 114 V HN 0.320 nan 8.190 nan 0.000 0.452 115 L N -0.346 120.776 121.223 -0.169 0.000 2.083 115 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 115 L C 2.419 179.069 176.870 -0.365 0.000 1.083 115 L CA 2.075 56.692 54.840 -0.372 0.000 0.752 115 L CB -1.180 40.288 42.059 -0.985 0.000 0.899 115 L HN 0.504 nan 8.230 nan 0.000 0.433 116 H N -1.238 117.671 119.070 -0.269 0.000 2.353 116 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 116 H C 2.256 177.550 175.328 -0.056 0.000 1.090 116 H CA 1.879 57.978 56.048 0.085 0.000 1.327 116 H CB 0.217 30.070 29.762 0.152 0.000 1.383 116 H HN 0.231 nan 8.280 nan 0.000 0.508 117 S N -0.102 115.475 115.700 -0.205 0.000 2.357 117 S HA -0.028 4.441 4.470 -0.002 0.000 0.221 117 S C 2.014 176.448 174.600 -0.277 0.000 1.031 117 S CA 1.169 59.209 58.200 -0.267 0.000 0.982 117 S CB 0.009 63.050 63.200 -0.265 0.000 0.853 117 S HN 0.469 nan 8.310 nan 0.000 0.458 118 R N 0.093 120.396 120.500 -0.328 0.000 2.210 118 R HA 0.130 4.469 4.340 -0.002 0.000 0.203 118 R C 0.155 176.025 176.300 -0.716 0.000 1.010 118 R CA 0.706 56.490 56.100 -0.526 0.000 1.008 118 R CB 0.095 29.997 30.300 -0.663 0.000 0.923 118 R HN 0.418 nan 8.270 nan 0.000 0.469 119 H N 0.045 119.055 119.070 -0.100 0.000 2.624 119 H HA 0.172 4.727 4.556 -0.002 0.000 0.233 119 H C -1.902 173.438 175.328 0.020 0.000 1.376 119 H CA -1.731 54.292 56.048 -0.042 0.000 1.137 119 H CB 0.934 30.668 29.762 -0.047 0.000 1.867 119 H HN 0.064 nan 8.280 nan 0.000 0.547 120 P HA -0.152 nan 4.420 nan 0.000 0.216 120 P C 1.754 179.107 177.300 0.089 0.000 1.150 120 P CA 1.415 64.519 63.100 0.007 0.000 0.843 120 P CB 0.011 31.655 31.700 -0.095 0.000 0.787 121 G N -0.374 108.480 108.800 0.090 0.000 2.443 121 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.219 121 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.219 121 G C 1.387 176.378 174.900 0.152 0.000 1.131 121 G CA 0.391 45.552 45.100 0.101 0.000 0.775 121 G HN 0.277 nan 8.290 nan 0.000 0.547 122 N N -0.783 118.044 118.700 0.213 0.000 2.200 122 N HA 0.165 4.904 4.740 -0.002 0.000 0.224 122 N C -0.879 174.849 175.510 0.364 0.000 1.179 122 N CA -0.263 52.949 53.050 0.269 0.000 0.877 122 N CB 0.776 39.396 38.487 0.221 0.000 1.072 122 N HN 0.202 nan 8.380 nan 0.000 0.519 123 F N 0.960 120.978 119.950 0.113 0.000 2.566 123 F HA 0.443 4.969 4.527 -0.002 0.000 0.347 123 F C 0.852 176.720 175.800 0.114 0.000 1.515 123 F CA -0.947 57.125 58.000 0.120 0.000 1.103 123 F CB 0.139 39.225 39.000 0.143 0.000 1.385 123 F HN -0.167 nan 8.300 nan 0.000 0.560 124 G N 0.422 109.236 108.800 0.024 0.000 2.553 124 G HA2 0.379 4.338 3.960 -0.002 0.000 0.278 124 G HA3 0.379 4.338 3.960 -0.002 0.000 0.278 124 G C 1.101 175.924 174.900 -0.128 0.000 1.349 124 G CA -0.007 45.086 45.100 -0.013 0.000 1.037 124 G HN 0.491 nan 8.290 nan 0.000 0.508 125 A N -0.494 122.279 122.820 -0.079 0.000 1.892 125 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 125 A C 2.034 179.535 177.584 -0.138 0.000 1.188 125 A CA 2.409 54.383 52.037 -0.105 0.000 0.631 125 A CB -0.612 18.355 19.000 -0.055 0.000 0.822 125 A HN 0.534 nan 8.150 nan 0.000 0.447 126 D N -0.164 120.174 120.400 -0.103 0.000 2.117 126 D HA -0.037 4.602 4.640 -0.002 0.000 0.197 126 D C 2.242 178.465 176.300 -0.129 0.000 0.987 126 D CA 1.564 55.507 54.000 -0.095 0.000 0.829 126 D CB -0.480 40.285 40.800 -0.059 0.000 0.961 126 D HN 0.438 nan 8.370 nan 0.000 0.460 127 A N 0.653 123.381 122.820 -0.154 0.000 1.898 127 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 127 A C 2.139 179.496 177.584 -0.378 0.000 1.181 127 A CA 1.688 53.627 52.037 -0.163 0.000 0.620 127 A CB -0.667 18.300 19.000 -0.055 0.000 0.819 127 A HN 0.242 nan 8.150 nan 0.000 0.442 128 Q N -0.600 118.773 119.800 -0.711 0.000 2.119 128 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 128 Q C 2.011 177.843 176.000 -0.280 0.000 0.972 128 Q CA 1.504 56.810 55.803 -0.827 0.000 0.847 128 Q CB -0.487 27.807 28.738 -0.740 0.000 0.903 128 Q HN 0.581 nan 8.270 nan 0.000 0.433 129 G N 0.193 108.870 108.800 -0.207 0.000 2.418 129 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 129 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 129 G C 1.422 176.258 174.900 -0.108 0.000 1.158 129 G CA 0.798 45.826 45.100 -0.121 0.000 0.771 129 G HN 0.484 nan 8.290 nan 0.000 0.545 130 A N 0.223 122.971 122.820 -0.120 0.000 1.898 130 A HA 0.061 4.380 4.320 -0.002 0.000 0.216 130 A C 2.297 179.818 177.584 -0.105 0.000 1.181 130 A CA 2.146 54.103 52.037 -0.133 0.000 0.620 130 A CB -0.335 18.598 19.000 -0.112 0.000 0.819 130 A HN 0.389 nan 8.150 nan 0.000 0.442 131 M N 0.594 120.190 119.600 -0.008 0.000 2.175 131 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 131 M C 1.656 177.995 176.300 0.065 0.000 1.063 131 M CA 2.160 57.520 55.300 0.099 0.000 1.119 131 M CB -0.815 31.993 32.600 0.348 0.000 1.377 131 M HN 0.500 nan 8.290 nan 0.000 0.415 132 N N 0.049 118.774 118.700 0.042 0.000 2.120 132 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 132 N C 1.729 177.239 175.510 0.000 0.000 1.024 132 N CA 1.748 54.823 53.050 0.040 0.000 0.852 132 N CB -0.227 38.273 38.487 0.022 0.000 1.003 132 N HN 0.489 nan 8.380 nan 0.000 0.424 133 K N -0.438 119.928 120.400 -0.056 0.000 2.097 133 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 133 K C 1.828 178.365 176.600 -0.105 0.000 1.049 133 K CA 1.196 57.427 56.287 -0.093 0.000 0.933 133 K CB -0.244 32.162 32.500 -0.157 0.000 0.717 133 K HN 0.273 nan 8.250 nan 0.000 0.442 134 A N 1.026 123.759 122.820 -0.145 0.000 1.898 134 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 134 A C 2.042 179.665 177.584 0.064 0.000 1.181 134 A CA 1.115 53.085 52.037 -0.111 0.000 0.620 134 A CB -0.481 18.437 19.000 -0.136 0.000 0.819 134 A HN 0.291 nan 8.150 nan 0.000 0.442 135 L N -0.822 120.440 121.223 0.065 0.000 2.156 135 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 135 L C 2.518 179.488 176.870 0.167 0.000 1.095 135 L CA 1.197 56.118 54.840 0.135 0.000 0.770 135 L CB -0.548 41.579 42.059 0.113 0.000 0.914 135 L HN 0.467 nan 8.230 nan 0.000 0.439 136 E N 0.134 120.385 120.200 0.086 0.000 2.106 136 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 136 E C 2.110 178.740 176.600 0.051 0.000 0.984 136 E CA 1.032 57.463 56.400 0.052 0.000 0.806 136 E CB -0.098 29.612 29.700 0.016 0.000 0.750 136 E HN 0.256 nan 8.360 nan 0.000 0.458 137 L N 0.676 121.947 121.223 0.080 0.000 2.017 137 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 137 L C 2.125 179.081 176.870 0.145 0.000 1.073 137 L CA 1.544 56.452 54.840 0.113 0.000 0.745 137 L CB -0.596 41.562 42.059 0.165 0.000 0.894 137 L HN 0.097 nan 8.230 nan 0.000 0.432 138 F N 0.353 120.316 119.950 0.021 0.000 2.095 138 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 138 F C 2.503 178.231 175.800 -0.120 0.000 1.104 138 F CA 1.759 59.706 58.000 -0.089 0.000 1.232 138 F CB -0.223 38.722 39.000 -0.092 0.000 0.987 138 F HN -0.007 nan 8.300 nan 0.000 0.475 139 R N 0.389 120.753 120.500 -0.226 0.000 2.092 139 R HA -0.162 4.177 4.340 -0.002 0.000 0.231 139 R C 2.347 178.458 176.300 -0.314 0.000 1.119 139 R CA 1.559 57.441 56.100 -0.364 0.000 0.970 139 R CB -0.470 29.755 30.300 -0.125 0.000 0.864 139 R HN 0.342 nan 8.270 nan 0.000 0.440 140 K N 0.892 121.188 120.400 -0.174 0.000 2.025 140 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 140 K C 1.231 177.739 176.600 -0.153 0.000 1.049 140 K CA 1.850 58.058 56.287 -0.132 0.000 0.933 140 K CB 0.083 32.548 32.500 -0.058 0.000 0.714 140 K HN -0.012 nan 8.250 nan 0.000 0.438 141 D N 0.630 120.942 120.400 -0.147 0.000 2.149 141 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 141 D C 1.809 177.966 176.300 -0.238 0.000 0.972 141 D CA 0.711 54.639 54.000 -0.120 0.000 0.835 141 D CB -0.055 40.752 40.800 0.011 0.000 0.966 141 D HN 0.203 nan 8.370 nan 0.000 0.476 142 I N 0.796 121.094 120.570 -0.453 0.000 2.315 142 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 142 I C 2.053 177.846 176.117 -0.540 0.000 1.117 142 I CA 0.794 61.760 61.300 -0.556 0.000 1.404 142 I CB -0.134 37.325 38.000 -0.901 0.000 1.071 142 I HN -0.084 nan 8.210 nan 0.000 0.419 143 A N 0.305 122.843 122.820 -0.470 0.000 1.933 143 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 143 A C 2.486 179.983 177.584 -0.144 0.000 1.175 143 A CA 1.672 53.501 52.037 -0.347 0.000 0.628 143 A CB -1.193 17.658 19.000 -0.249 0.000 0.814 143 A HN 0.491 nan 8.150 nan 0.000 0.444 144 A N -0.406 122.342 122.820 -0.120 0.000 1.933 144 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 144 A C 2.027 179.610 177.584 -0.002 0.000 1.175 144 A CA 2.103 54.111 52.037 -0.048 0.000 0.628 144 A CB -0.318 18.656 19.000 -0.043 0.000 0.814 144 A HN 0.371 nan 8.150 nan 0.000 0.444 145 K N -0.785 119.610 120.400 -0.008 0.000 2.097 145 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 145 K C 1.658 178.367 176.600 0.180 0.000 1.050 145 K CA 1.302 57.626 56.287 0.061 0.000 0.938 145 K CB -0.721 31.803 32.500 0.040 0.000 0.718 145 K HN 0.724 nan 8.250 nan 0.000 0.442 146 Y N 1.253 121.549 120.300 -0.007 0.000 2.165 146 Y HA -0.327 4.221 4.550 -0.003 0.000 0.286 146 Y C 1.980 177.899 175.900 0.031 0.000 1.155 146 Y CA 1.021 59.151 58.100 0.049 0.000 1.164 146 Y CB 0.013 38.482 38.460 0.015 0.000 0.978 146 Y HN 0.085 nan 8.280 nan 0.000 0.513 147 K N 0.330 120.823 120.400 0.156 0.000 2.026 147 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 147 K C 1.713 178.346 176.600 0.054 0.000 1.048 147 K CA 1.895 58.222 56.287 0.066 0.000 0.929 147 K CB -0.255 32.260 32.500 0.026 0.000 0.713 147 K HN 0.405 nan 8.250 nan 0.000 0.439 148 E N 0.822 121.055 120.200 0.056 0.000 2.153 148 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 148 E C 1.809 178.433 176.600 0.040 0.000 0.988 148 E CA 0.844 57.268 56.400 0.040 0.000 0.811 148 E CB -0.078 29.643 29.700 0.036 0.000 0.746 148 E HN 0.265 nan 8.360 nan 0.000 0.466 149 L N -0.597 120.662 121.223 0.060 0.000 2.492 149 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 149 L C 1.385 178.270 176.870 0.026 0.000 1.132 149 L CA 0.464 55.328 54.840 0.039 0.000 0.850 149 L CB 0.054 42.141 42.059 0.045 0.000 0.966 149 L HN 0.316 nan 8.230 nan 0.000 0.454 150 G N -1.190 107.637 108.800 0.044 0.000 2.131 150 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.223 150 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.223 150 G C 0.327 175.275 174.900 0.080 0.000 0.990 150 G CA 0.398 45.520 45.100 0.038 0.000 0.671 150 G HN 0.414 nan 8.290 nan 0.000 0.521 151 Y N 0.039 120.280 120.300 -0.098 0.000 2.453 151 Y HA 0.344 4.895 4.550 0.001 0.000 0.273 151 Y C 1.345 177.193 175.900 -0.085 0.000 1.130 151 Y CA 0.838 58.842 58.100 -0.161 0.000 1.271 151 Y CB 0.342 38.576 38.460 -0.378 0.000 1.253 151 Y HN 0.430 nan 8.280 nan 0.000 0.512 152 Q N 2.007 121.727 119.800 -0.133 0.000 2.374 152 Q HA -0.030 4.309 4.340 -0.002 0.000 0.336 152 Q C -0.841 174.915 176.000 -0.407 0.000 1.257 152 Q CA 1.238 56.946 55.803 -0.158 0.000 1.007 152 Q CB -1.200 27.499 28.738 -0.065 0.000 1.106 152 Q HN 0.810 nan 8.270 nan 0.000 0.297 153 G N 0.000 108.456 108.800 -0.573 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.767 45.100 -0.554 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925