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 2mgj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKVGVTVL 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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.615 121.522 119.914 -0.011 0.000 2.653 1 V HA 0.419 4.538 4.120 -0.001 0.000 0.298 1 V C -1.054 175.026 176.094 -0.024 0.000 1.097 1 V CA -0.502 61.802 62.300 0.008 0.000 0.908 1 V CB 1.987 33.820 31.823 0.017 0.000 1.024 1 V HN 0.709 nan 8.190 nan 0.000 0.435 2 L N 3.763 124.957 121.223 -0.049 0.000 2.417 2 L HA 0.539 4.878 4.340 -0.001 0.000 0.268 2 L C 1.041 177.867 176.870 -0.073 0.000 1.158 2 L CA 0.823 55.518 54.840 -0.243 0.000 0.819 2 L CB 1.655 43.188 42.059 -0.876 0.000 1.112 2 L HN 0.911 nan 8.230 nan 0.000 0.458 3 S N 0.741 116.383 115.700 -0.097 0.000 2.624 3 S HA 0.140 4.610 4.470 -0.001 0.000 0.263 3 S C 0.933 175.605 174.600 0.120 0.000 1.287 3 S CA -0.153 58.060 58.200 0.022 0.000 0.990 3 S CB 0.936 64.131 63.200 -0.008 0.000 0.950 3 S HN 0.642 nan 8.310 nan 0.000 0.561 4 E N 1.304 121.604 120.200 0.167 0.000 2.106 4 E HA 0.036 4.385 4.350 -0.001 0.000 0.192 4 E C 2.003 178.704 176.600 0.168 0.000 0.984 4 E CA 1.739 58.278 56.400 0.232 0.000 0.806 4 E CB -1.151 28.638 29.700 0.148 0.000 0.750 4 E HN 0.841 nan 8.360 nan 0.000 0.458 5 G N 0.281 109.129 108.800 0.081 0.000 2.422 5 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 5 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 5 G C 1.434 176.351 174.900 0.028 0.000 1.146 5 G CA 0.842 45.971 45.100 0.048 0.000 0.769 5 G HN 0.353 nan 8.290 nan 0.000 0.547 6 E N -0.424 119.752 120.200 -0.040 0.000 2.072 6 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 6 E C 2.188 178.713 176.600 -0.124 0.000 0.985 6 E CA 0.727 57.044 56.400 -0.138 0.000 0.801 6 E CB -0.212 29.322 29.700 -0.276 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.617 122.932 121.300 0.026 0.000 2.342 7 W HA -0.197 4.463 4.660 -0.001 0.000 0.297 7 W C 2.481 179.032 176.519 0.052 0.000 1.213 7 W CA 0.730 58.093 57.345 0.031 0.000 1.251 7 W CB -0.021 29.453 29.460 0.024 0.000 1.136 7 W HN 0.135 nan 8.180 nan 0.000 0.526 8 Q N 0.139 120.101 119.800 0.269 0.000 2.050 8 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 8 Q C 2.222 178.343 176.000 0.200 0.000 0.980 8 Q CA 1.637 57.559 55.803 0.200 0.000 0.840 8 Q CB -0.776 28.036 28.738 0.124 0.000 0.898 8 Q HN 0.400 nan 8.270 nan 0.000 0.424 9 L N 0.053 121.363 121.223 0.145 0.000 2.127 9 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 9 L C 2.322 179.323 176.870 0.218 0.000 1.089 9 L CA 0.697 55.632 54.840 0.158 0.000 0.757 9 L CB -0.334 41.770 42.059 0.076 0.000 0.899 9 L HN 0.101 nan 8.230 nan 0.000 0.434 10 V N -0.222 119.812 119.914 0.199 0.000 2.488 10 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 10 V C 2.140 178.404 176.094 0.285 0.000 1.046 10 V CA 1.281 63.721 62.300 0.232 0.000 1.053 10 V CB -0.139 31.799 31.823 0.192 0.000 0.679 10 V HN 0.360 nan 8.190 nan 0.000 0.458 11 L N -0.747 120.649 121.223 0.288 0.000 2.492 11 L HA -0.027 4.313 4.340 -0.001 0.000 0.223 11 L C 2.359 179.374 176.870 0.243 0.000 1.132 11 L CA 0.829 55.825 54.840 0.261 0.000 0.850 11 L CB -0.573 41.611 42.059 0.210 0.000 0.966 11 L HN 0.445 nan 8.230 nan 0.000 0.454 12 H N -0.379 118.780 119.070 0.148 0.000 2.372 12 H HA -0.085 4.470 4.556 -0.001 0.000 0.301 12 H C 2.055 177.423 175.328 0.066 0.000 1.065 12 H CA 1.518 57.623 56.048 0.096 0.000 1.364 12 H CB 0.151 29.964 29.762 0.084 0.000 1.406 12 H HN -0.003 nan 8.280 nan 0.000 0.521 13 V N 0.416 120.325 119.914 -0.008 0.000 2.667 13 V HA -0.135 3.985 4.120 -0.001 0.000 0.252 13 V C 1.953 177.929 176.094 -0.197 0.000 1.065 13 V CA 1.372 63.589 62.300 -0.139 0.000 1.083 13 V CB -0.545 31.351 31.823 0.122 0.000 0.692 13 V HN 0.673 nan 8.190 nan 0.000 0.468 14 W N 0.214 121.414 121.300 -0.166 0.000 2.467 14 W HA -0.086 4.574 4.660 -0.001 0.000 0.275 14 W C 2.180 178.571 176.519 -0.213 0.000 1.239 14 W CA 1.172 58.412 57.345 -0.175 0.000 1.266 14 W CB -0.079 29.338 29.460 -0.071 0.000 1.112 14 W HN 0.410 nan 8.180 nan 0.000 0.576 15 A N 0.504 123.257 122.820 -0.112 0.000 2.067 15 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 15 A C 1.921 179.324 177.584 -0.302 0.000 1.158 15 A CA 1.175 53.118 52.037 -0.157 0.000 0.661 15 A CB -0.372 18.568 19.000 -0.099 0.000 0.801 15 A HN 0.025 nan 8.150 nan 0.000 0.452 16 K N -0.302 119.831 120.400 -0.446 0.000 2.098 16 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 16 K C 1.931 178.178 176.600 -0.589 0.000 1.051 16 K CA 1.086 57.083 56.287 -0.483 0.000 0.957 16 K CB -1.115 30.984 32.500 -0.668 0.000 0.738 16 K HN 0.303 nan 8.250 nan 0.000 0.447 17 V N 2.298 121.664 119.914 -0.913 0.000 2.324 17 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 17 V C 2.011 177.563 176.094 -0.904 0.000 1.060 17 V CA 1.782 63.298 62.300 -1.306 0.000 1.042 17 V CB -0.500 30.340 31.823 -1.639 0.000 0.650 17 V HN 0.392 nan 8.190 nan 0.000 0.450 18 E N -0.035 119.737 120.200 -0.713 0.000 2.401 18 E HA -0.139 4.210 4.350 -0.001 0.000 0.199 18 E C 2.145 178.614 176.600 -0.219 0.000 1.023 18 E CA 0.889 57.052 56.400 -0.395 0.000 0.859 18 E CB -0.216 29.333 29.700 -0.251 0.000 0.780 18 E HN 0.646 nan 8.360 nan 0.000 0.523 19 A N 1.190 123.893 122.820 -0.195 0.000 2.119 19 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 19 A C 0.913 178.477 177.584 -0.035 0.000 1.153 19 A CA 0.874 52.861 52.037 -0.084 0.000 0.692 19 A CB 0.328 19.299 19.000 -0.049 0.000 0.799 19 A HN 0.081 nan 8.150 nan 0.000 0.458 20 D N -1.346 119.046 120.400 -0.014 0.000 2.586 20 D HA 0.194 4.834 4.640 -0.001 0.000 0.254 20 D C 0.387 176.745 176.300 0.097 0.000 1.248 20 D CA -0.090 53.948 54.000 0.063 0.000 0.843 20 D CB 0.628 41.497 40.800 0.115 0.000 1.332 20 D HN -0.106 nan 8.370 nan 0.000 0.523 21 V N 2.581 122.485 119.914 -0.017 0.000 2.548 21 V HA 0.010 4.130 4.120 -0.001 0.000 0.249 21 V C 1.955 178.063 176.094 0.024 0.000 1.055 21 V CA 2.356 64.633 62.300 -0.038 0.000 1.065 21 V CB -0.108 31.680 31.823 -0.058 0.000 0.681 21 V HN 0.507 nan 8.190 nan 0.000 0.462 22 A N -0.013 122.819 122.820 0.020 0.000 1.929 22 A HA 0.077 4.397 4.320 -0.001 0.000 0.216 22 A C 2.329 179.913 177.584 -0.000 0.000 1.176 22 A CA 1.554 53.598 52.037 0.012 0.000 0.628 22 A CB -1.244 17.757 19.000 0.002 0.000 0.816 22 A HN 0.608 nan 8.150 nan 0.000 0.444 23 G N -1.024 107.771 108.800 -0.008 0.000 2.418 23 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 23 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 23 G C 1.383 176.225 174.900 -0.098 0.000 1.158 23 G CA 1.299 46.357 45.100 -0.071 0.000 0.771 23 G HN 0.669 nan 8.290 nan 0.000 0.545 24 H N 0.180 119.201 119.070 -0.082 0.000 2.357 24 H HA 0.048 4.603 4.556 -0.001 0.000 0.301 24 H C 2.848 178.134 175.328 -0.069 0.000 1.082 24 H CA 1.326 57.323 56.048 -0.086 0.000 1.342 24 H CB -0.438 29.244 29.762 -0.133 0.000 1.389 24 H HN 0.345 nan 8.280 nan 0.000 0.511 25 G N 0.218 109.062 108.800 0.072 0.000 2.469 25 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.219 25 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.219 25 G C 1.500 176.383 174.900 -0.029 0.000 1.150 25 G CA 0.932 46.050 45.100 0.029 0.000 0.763 25 G HN 0.404 nan 8.290 nan 0.000 0.561 26 Q N -0.014 119.756 119.800 -0.050 0.000 1.993 26 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 26 Q C 2.423 178.361 176.000 -0.103 0.000 0.984 26 Q CA 1.532 57.282 55.803 -0.088 0.000 0.837 26 Q CB -0.202 28.484 28.738 -0.088 0.000 0.902 26 Q HN 0.322 nan 8.270 nan 0.000 0.423 27 D N 0.534 120.877 120.400 -0.095 0.000 2.133 27 D HA -0.197 4.442 4.640 -0.001 0.000 0.192 27 D C 1.792 178.041 176.300 -0.085 0.000 1.001 27 D CA 1.217 55.161 54.000 -0.093 0.000 0.844 27 D CB -0.275 40.464 40.800 -0.101 0.000 0.944 27 D HN 0.236 nan 8.370 nan 0.000 0.447 28 I N 0.157 120.691 120.570 -0.060 0.000 2.179 28 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 28 I C 2.419 178.430 176.117 -0.176 0.000 1.088 28 I CA 0.740 62.007 61.300 -0.057 0.000 1.357 28 I CB -0.151 37.855 38.000 0.011 0.000 1.051 28 I HN 0.011 nan 8.210 nan 0.000 0.409 29 L N 0.143 121.210 121.223 -0.261 0.000 2.141 29 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 29 L C 2.470 178.895 176.870 -0.742 0.000 1.094 29 L CA 1.340 55.821 54.840 -0.598 0.000 0.763 29 L CB -0.319 41.435 42.059 -0.509 0.000 0.908 29 L HN 0.256 nan 8.230 nan 0.000 0.437 30 I N -0.618 119.760 120.570 -0.321 0.000 2.353 30 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 30 I C 2.749 178.773 176.117 -0.155 0.000 1.119 30 I CA 0.556 61.766 61.300 -0.151 0.000 1.417 30 I CB -0.195 37.751 38.000 -0.091 0.000 1.078 30 I HN 0.221 nan 8.210 nan 0.000 0.421 31 R N 1.578 121.969 120.500 -0.182 0.000 2.096 31 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 31 R C 2.055 178.259 176.300 -0.159 0.000 1.127 31 R CA 1.709 57.700 56.100 -0.182 0.000 0.968 31 R CB -1.076 29.129 30.300 -0.160 0.000 0.861 31 R HN 0.300 nan 8.270 nan 0.000 0.440 32 L N -0.226 120.876 121.223 -0.202 0.000 2.005 32 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 32 L C 1.896 178.752 176.870 -0.024 0.000 1.072 32 L CA 1.765 56.533 54.840 -0.120 0.000 0.744 32 L CB -0.719 41.197 42.059 -0.240 0.000 0.895 32 L HN 0.080 nan 8.230 nan 0.000 0.433 33 F N 0.418 120.353 119.950 -0.026 0.000 2.171 33 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 33 F C 2.370 178.121 175.800 -0.082 0.000 1.090 33 F CA 1.157 59.133 58.000 -0.041 0.000 1.293 33 F CB -1.109 37.855 39.000 -0.060 0.000 1.013 33 F HN 0.121 nan 8.300 nan 0.000 0.486 34 K N -0.234 120.201 120.400 0.059 0.000 2.025 34 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 34 K C 2.301 178.824 176.600 -0.127 0.000 1.049 34 K CA 1.600 57.864 56.287 -0.039 0.000 0.933 34 K CB -0.559 31.890 32.500 -0.085 0.000 0.714 34 K HN 0.074 nan 8.250 nan 0.000 0.438 35 S N -0.003 115.573 115.700 -0.207 0.000 2.368 35 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 35 S C 0.547 174.720 174.600 -0.712 0.000 1.030 35 S CA 0.922 58.850 58.200 -0.453 0.000 0.999 35 S CB -0.086 62.811 63.200 -0.505 0.000 0.844 35 S HN 0.321 nan 8.310 nan 0.000 0.459 36 H N -0.340 118.614 119.070 -0.194 0.000 2.569 36 H HA 0.249 4.804 4.556 -0.001 0.000 0.247 36 H C -2.363 172.919 175.328 -0.077 0.000 1.346 36 H CA -1.673 54.222 56.048 -0.254 0.000 1.502 36 H CB 1.086 30.509 29.762 -0.565 0.000 1.512 36 H HN 0.191 nan 8.280 nan 0.000 0.502 37 P HA -0.164 nan 4.420 nan 0.000 0.222 37 P C 1.699 179.039 177.300 0.067 0.000 1.147 37 P CA 0.934 64.065 63.100 0.053 0.000 0.790 37 P CB 0.415 32.120 31.700 0.008 0.000 0.780 38 E N 0.233 120.476 120.200 0.073 0.000 2.204 38 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 38 E C 1.363 178.018 176.600 0.092 0.000 0.990 38 E CA 1.991 58.452 56.400 0.102 0.000 0.821 38 E CB -1.655 28.143 29.700 0.164 0.000 0.750 38 E HN 0.315 nan 8.360 nan 0.000 0.477 39 T N -0.496 114.070 114.554 0.021 0.000 2.962 39 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 39 T C 1.885 176.791 174.700 0.343 0.000 1.088 39 T CA 0.824 62.953 62.100 0.048 0.000 1.127 39 T CB -0.276 68.619 68.868 0.045 0.000 0.883 39 T HN 0.132 nan 8.240 nan 0.000 0.493 40 L N 1.164 122.491 121.223 0.174 0.000 2.291 40 L HA 0.192 4.532 4.340 -0.001 0.000 0.214 40 L C 2.294 179.202 176.870 0.063 0.000 1.120 40 L CA 1.417 56.192 54.840 -0.109 0.000 0.799 40 L CB -0.698 41.101 42.059 -0.433 0.000 0.925 40 L HN 0.271 nan 8.230 nan 0.000 0.446 41 E N -0.771 119.490 120.200 0.102 0.000 2.204 41 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 41 E C 1.718 178.373 176.600 0.092 0.000 0.989 41 E CA 0.578 57.032 56.400 0.091 0.000 0.824 41 E CB 0.099 29.863 29.700 0.107 0.000 0.756 41 E HN 0.367 nan 8.360 nan 0.000 0.477 42 K N 0.095 120.577 120.400 0.137 0.000 2.283 42 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 42 K C 0.175 176.643 176.600 -0.219 0.000 1.048 42 K CA 0.555 56.829 56.287 -0.022 0.000 0.948 42 K CB -0.070 32.410 32.500 -0.034 0.000 0.742 42 K HN 0.071 nan 8.250 nan 0.000 0.458 43 F N 1.733 121.608 119.950 -0.125 0.000 2.406 43 F HA 0.070 4.596 4.527 -0.001 0.000 0.358 43 F C 1.066 176.657 175.800 -0.349 0.000 1.161 43 F CA -0.522 57.275 58.000 -0.339 0.000 1.185 43 F CB 0.620 39.264 39.000 -0.594 0.000 1.421 43 F HN -0.111 nan 8.300 nan 0.000 0.576 44 D N 0.903 121.222 120.400 -0.135 0.000 2.263 44 D HA -0.146 4.493 4.640 -0.001 0.000 0.208 44 D C 2.321 178.576 176.300 -0.075 0.000 0.971 44 D CA 1.026 54.981 54.000 -0.075 0.000 0.867 44 D CB 0.081 40.847 40.800 -0.056 0.000 0.929 44 D HN 0.358 nan 8.370 nan 0.000 0.492 45 R N -0.319 120.061 120.500 -0.199 0.000 2.092 45 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 45 R C 0.128 176.419 176.300 -0.014 0.000 1.119 45 R CA 1.064 57.072 56.100 -0.153 0.000 0.970 45 R CB 0.056 30.183 30.300 -0.288 0.000 0.864 45 R HN 0.253 nan 8.270 nan 0.000 0.440 46 F N -2.657 117.358 119.950 0.108 0.000 2.514 46 F HA 0.441 4.967 4.527 -0.001 0.000 0.374 46 F C 0.216 175.891 175.800 -0.208 0.000 1.532 46 F CA -1.325 56.642 58.000 -0.054 0.000 1.082 46 F CB -0.305 38.609 39.000 -0.143 0.000 1.610 46 F HN -0.273 nan 8.300 nan 0.000 0.531 47 K N 0.719 121.172 120.400 0.089 0.000 2.148 47 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 47 K C 2.217 178.830 176.600 0.021 0.000 1.050 47 K CA 1.756 58.064 56.287 0.035 0.000 0.942 47 K CB -0.232 32.310 32.500 0.071 0.000 0.724 47 K HN 0.706 nan 8.250 nan 0.000 0.446 48 H N 0.301 119.393 119.070 0.036 0.000 2.521 48 H HA -0.022 4.533 4.556 -0.001 0.000 0.286 48 H C 0.208 175.542 175.328 0.011 0.000 1.034 48 H CA 0.140 56.201 56.048 0.021 0.000 1.278 48 H CB -0.765 29.013 29.762 0.027 0.000 1.386 48 H HN 0.061 nan 8.280 nan 0.000 0.567 49 L N 2.193 123.074 121.223 -0.570 0.000 2.615 49 L HA -0.009 4.330 4.340 -0.001 0.000 0.271 49 L C 1.255 178.031 176.870 -0.156 0.000 1.183 49 L CA 0.156 54.793 54.840 -0.338 0.000 0.933 49 L CB 0.528 42.377 42.059 -0.350 0.000 1.199 49 L HN 0.094 nan 8.230 nan 0.000 0.487 50 K N 0.922 121.276 120.400 -0.078 0.000 2.166 50 K HA 0.037 4.357 4.320 -0.001 0.000 0.201 50 K C 0.868 177.439 176.600 -0.048 0.000 1.052 50 K CA 0.780 57.041 56.287 -0.044 0.000 0.969 50 K CB 0.272 32.766 32.500 -0.011 0.000 0.761 50 K HN 0.818 nan 8.250 nan 0.000 0.459 51 T N -2.551 111.972 114.554 -0.051 0.000 2.927 51 T HA 0.213 4.562 4.350 -0.001 0.000 0.286 51 T C 0.890 175.558 174.700 -0.053 0.000 1.040 51 T CA -0.903 61.170 62.100 -0.045 0.000 1.010 51 T CB 1.946 70.793 68.868 -0.034 0.000 1.177 51 T HN 0.083 nan 8.240 nan 0.000 0.546 52 E N 0.060 120.233 120.200 -0.045 0.000 2.150 52 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 52 E C 2.172 178.739 176.600 -0.055 0.000 0.985 52 E CA 1.040 57.412 56.400 -0.047 0.000 0.814 52 E CB -0.491 29.182 29.700 -0.045 0.000 0.752 52 E HN 0.750 nan 8.360 nan 0.000 0.466 53 A N 0.889 123.680 122.820 -0.048 0.000 1.969 53 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 53 A C 1.878 179.429 177.584 -0.056 0.000 1.169 53 A CA 1.299 53.308 52.037 -0.048 0.000 0.635 53 A CB -0.335 18.643 19.000 -0.037 0.000 0.810 53 A HN 0.297 nan 8.150 nan 0.000 0.445 54 E N -0.679 119.485 120.200 -0.060 0.000 2.072 54 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 54 E C 2.033 178.567 176.600 -0.111 0.000 0.985 54 E CA 1.271 57.628 56.400 -0.072 0.000 0.801 54 E CB -0.228 29.428 29.700 -0.072 0.000 0.750 54 E HN 0.656 nan 8.360 nan 0.000 0.452 55 M N 0.504 120.030 119.600 -0.124 0.000 2.117 55 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 55 M C 2.047 178.262 176.300 -0.141 0.000 1.065 55 M CA 1.445 56.649 55.300 -0.160 0.000 1.114 55 M CB -0.098 32.440 32.600 -0.103 0.000 1.361 55 M HN -0.087 nan 8.290 nan 0.000 0.408 56 K N -0.089 120.251 120.400 -0.100 0.000 2.283 56 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 56 K C 1.491 178.040 176.600 -0.085 0.000 1.048 56 K CA 1.106 57.339 56.287 -0.089 0.000 0.948 56 K CB -0.031 32.427 32.500 -0.070 0.000 0.742 56 K HN 0.287 nan 8.250 nan 0.000 0.458 57 A N 0.707 123.477 122.820 -0.083 0.000 2.348 57 A HA 0.068 4.387 4.320 -0.001 0.000 0.224 57 A C 0.579 178.120 177.584 -0.071 0.000 1.227 57 A CA -0.219 51.779 52.037 -0.065 0.000 0.885 57 A CB 0.383 19.355 19.000 -0.046 0.000 0.933 57 A HN 0.086 nan 8.150 nan 0.000 0.506 58 S N -0.012 115.619 115.700 -0.116 0.000 2.448 58 S HA 0.243 4.712 4.470 -0.001 0.000 0.279 58 S C 0.849 175.385 174.600 -0.105 0.000 1.195 58 S CA -0.234 57.891 58.200 -0.125 0.000 1.051 58 S CB 0.907 63.962 63.200 -0.242 0.000 0.948 58 S HN 0.407 nan 8.310 nan 0.000 0.493 59 E N 3.633 123.807 120.200 -0.044 0.000 2.208 59 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 59 E C 1.032 177.631 176.600 -0.001 0.000 0.988 59 E CA 1.331 57.720 56.400 -0.020 0.000 0.828 59 E CB 0.034 29.738 29.700 0.007 0.000 0.763 59 E HN 0.738 nan 8.360 nan 0.000 0.478 60 D N -0.099 120.315 120.400 0.022 0.000 2.097 60 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 60 D C 1.962 178.301 176.300 0.066 0.000 0.989 60 D CA 0.743 54.813 54.000 0.116 0.000 0.827 60 D CB -0.300 40.661 40.800 0.268 0.000 0.966 60 D HN 0.218 nan 8.370 nan 0.000 0.456 61 L N 0.674 121.737 121.223 -0.267 0.000 2.079 61 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 61 L C 2.158 178.938 176.870 -0.150 0.000 1.081 61 L CA 1.603 56.145 54.840 -0.496 0.000 0.752 61 L CB -0.080 41.506 42.059 -0.788 0.000 0.896 61 L HN -0.047 nan 8.230 nan 0.000 0.433 62 K N -0.256 120.084 120.400 -0.100 0.000 2.103 62 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 62 K C 1.993 178.602 176.600 0.016 0.000 1.052 62 K CA 1.090 57.351 56.287 -0.043 0.000 0.945 62 K CB 0.014 32.488 32.500 -0.044 0.000 0.722 62 K HN 0.257 nan 8.250 nan 0.000 0.443 63 K N 0.510 120.937 120.400 0.046 0.000 2.057 63 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 63 K C 2.101 178.769 176.600 0.113 0.000 1.049 63 K CA 1.429 57.762 56.287 0.078 0.000 0.931 63 K CB -0.401 32.156 32.500 0.094 0.000 0.714 63 K HN 0.012 nan 8.250 nan 0.000 0.440 64 V N 1.667 121.679 119.914 0.163 0.000 2.343 64 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 64 V C 2.566 178.762 176.094 0.171 0.000 1.051 64 V CA 2.207 64.640 62.300 0.221 0.000 1.036 64 V CB -1.128 30.922 31.823 0.378 0.000 0.654 64 V HN 0.516 nan 8.190 nan 0.000 0.451 65 G N -0.391 108.473 108.800 0.106 0.000 2.440 65 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 65 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 65 G C 1.681 176.632 174.900 0.086 0.000 1.154 65 G CA 1.216 46.360 45.100 0.074 0.000 0.767 65 G HN 0.388 nan 8.290 nan 0.000 0.552 66 V N 0.853 120.812 119.914 0.075 0.000 2.407 66 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 66 V C 3.137 179.287 176.094 0.094 0.000 1.055 66 V CA 2.293 64.636 62.300 0.072 0.000 1.049 66 V CB -0.711 31.146 31.823 0.056 0.000 0.662 66 V HN 0.387 nan 8.190 nan 0.000 0.455 67 T N -0.448 114.173 114.554 0.111 0.000 2.867 67 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 67 T C 1.888 176.667 174.700 0.132 0.000 1.057 67 T CA 1.371 63.544 62.100 0.121 0.000 1.136 67 T CB -0.013 68.938 68.868 0.139 0.000 0.874 67 T HN 0.287 nan 8.240 nan 0.000 0.466 68 V N 1.246 121.249 119.914 0.148 0.000 2.323 68 V HA -0.013 4.106 4.120 -0.001 0.000 0.244 68 V C 2.414 178.584 176.094 0.126 0.000 1.041 68 V CA 1.268 63.658 62.300 0.150 0.000 1.025 68 V CB -0.460 31.470 31.823 0.178 0.000 0.656 68 V HN 0.434 nan 8.190 nan 0.000 0.451 69 L N -0.500 120.811 121.223 0.147 0.000 2.072 69 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 69 L C 2.628 179.638 176.870 0.233 0.000 1.079 69 L CA 1.787 56.760 54.840 0.222 0.000 0.752 69 L CB -1.066 41.112 42.059 0.197 0.000 0.906 69 L HN 0.342 nan 8.230 nan 0.000 0.436 70 T N 0.237 114.887 114.554 0.159 0.000 2.720 70 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 70 T C 1.960 176.717 174.700 0.094 0.000 1.037 70 T CA 1.447 63.630 62.100 0.139 0.000 1.144 70 T CB -0.180 68.747 68.868 0.098 0.000 0.864 70 T HN 0.448 nan 8.240 nan 0.000 0.444 71 A N 0.840 123.700 122.820 0.065 0.000 1.968 71 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 71 A C 2.192 179.733 177.584 -0.072 0.000 1.169 71 A CA 0.908 52.954 52.037 0.015 0.000 0.638 71 A CB -0.601 18.417 19.000 0.030 0.000 0.812 71 A HN 0.396 nan 8.150 nan 0.000 0.446 72 L N 0.175 121.336 121.223 -0.102 0.000 2.005 72 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 72 L C 2.414 179.061 176.870 -0.372 0.000 1.072 72 L CA 2.350 57.006 54.840 -0.306 0.000 0.744 72 L CB -1.230 40.652 42.059 -0.295 0.000 0.895 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 G N -0.838 107.828 108.800 -0.223 0.000 2.469 73 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.219 73 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.219 73 G C 1.570 176.346 174.900 -0.207 0.000 1.150 73 G CA 0.932 45.842 45.100 -0.317 0.000 0.763 73 G HN 0.662 nan 8.290 nan 0.000 0.561 74 A N 0.079 122.848 122.820 -0.086 0.000 2.067 74 A HA 0.175 4.494 4.320 -0.001 0.000 0.219 74 A C 2.340 179.871 177.584 -0.087 0.000 1.158 74 A CA 1.009 53.011 52.037 -0.059 0.000 0.661 74 A CB -0.217 18.774 19.000 -0.015 0.000 0.801 74 A HN 0.418 nan 8.150 nan 0.000 0.452 75 I N -0.813 119.672 120.570 -0.140 0.000 2.400 75 I HA -0.127 4.043 4.170 -0.001 0.000 0.248 75 I C 2.149 178.205 176.117 -0.102 0.000 1.109 75 I CA 0.641 61.879 61.300 -0.104 0.000 1.425 75 I CB -0.112 37.767 38.000 -0.202 0.000 1.094 75 I HN 0.260 nan 8.210 nan 0.000 0.425 76 L N 0.414 121.500 121.223 -0.228 0.000 2.141 76 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 76 L C 2.282 179.012 176.870 -0.233 0.000 1.094 76 L CA 1.311 56.042 54.840 -0.182 0.000 0.763 76 L CB -0.484 41.359 42.059 -0.359 0.000 0.908 76 L HN 0.148 nan 8.230 nan 0.000 0.437 77 K N -0.235 120.038 120.400 -0.212 0.000 2.283 77 K HA -0.105 4.215 4.320 -0.001 0.000 0.202 77 K C 1.876 178.347 176.600 -0.215 0.000 1.048 77 K CA 0.594 56.775 56.287 -0.176 0.000 0.948 77 K CB 0.110 32.552 32.500 -0.097 0.000 0.742 77 K HN 0.077 nan 8.250 nan 0.000 0.458 78 K N 0.860 121.143 120.400 -0.194 0.000 2.365 78 K HA -0.038 4.282 4.320 -0.001 0.000 0.199 78 K C 0.241 176.653 176.600 -0.315 0.000 1.045 78 K CA 0.641 56.833 56.287 -0.157 0.000 0.962 78 K CB 0.021 32.498 32.500 -0.038 0.000 0.759 78 K HN 0.075 nan 8.250 nan 0.000 0.469 79 K N -0.815 119.131 120.400 -0.756 0.000 3.117 79 K HA -0.230 4.090 4.320 -0.001 0.000 0.269 79 K C 0.631 176.630 176.600 -1.001 0.000 1.098 79 K CA 0.269 55.539 56.287 -1.694 0.000 0.785 79 K CB -1.723 29.968 32.500 -1.348 0.000 1.242 79 K HN 0.481 nan 8.250 nan 0.000 0.491 80 G N -0.560 107.922 108.800 -0.530 0.000 2.259 80 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 80 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 80 G C -0.205 174.152 174.900 -0.906 0.000 1.001 80 G CA 0.164 44.961 45.100 -0.505 0.000 0.627 80 G HN 0.504 nan 8.290 nan 0.000 0.501 81 H N 1.596 120.438 119.070 -0.380 0.000 2.855 81 H HA 0.472 5.028 4.556 -0.000 0.000 0.238 81 H C 1.402 176.603 175.328 -0.211 0.000 1.847 81 H CA 0.487 56.368 56.048 -0.279 0.000 1.368 81 H CB -0.443 29.212 29.762 -0.178 0.000 1.758 81 H HN 0.760 nan 8.280 nan 0.000 0.546 82 H N -0.430 118.653 119.070 0.022 0.000 2.893 82 H HA 0.099 4.654 4.556 -0.002 0.000 0.270 82 H C 0.598 175.949 175.328 0.038 0.000 1.095 82 H CA -0.144 55.921 56.048 0.028 0.000 1.186 82 H CB 0.585 30.362 29.762 0.025 0.000 1.562 82 H HN 0.294 nan 8.280 nan 0.000 0.536 83 E N 2.880 123.219 120.200 0.231 0.000 2.196 83 E HA -0.294 4.055 4.350 -0.001 0.000 0.222 83 E C 2.328 179.004 176.600 0.127 0.000 1.072 83 E CA 2.235 58.739 56.400 0.173 0.000 0.902 83 E CB -0.706 29.049 29.700 0.092 0.000 0.780 83 E HN 0.623 nan 8.360 nan 0.000 0.467 84 A N 0.277 123.157 122.820 0.099 0.000 2.014 84 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 84 A C 1.862 179.490 177.584 0.073 0.000 1.163 84 A CA 1.465 53.545 52.037 0.072 0.000 0.652 84 A CB -0.298 18.733 19.000 0.053 0.000 0.808 84 A HN 0.172 nan 8.150 nan 0.000 0.449 85 E N -0.849 119.404 120.200 0.090 0.000 2.299 85 E HA 0.040 4.389 4.350 -0.001 0.000 0.193 85 E C 1.608 178.248 176.600 0.066 0.000 0.998 85 E CA 0.239 56.681 56.400 0.070 0.000 0.851 85 E CB -0.104 29.635 29.700 0.066 0.000 0.795 85 E HN 0.435 nan 8.360 nan 0.000 0.492 86 L N 0.768 122.037 121.223 0.076 0.000 2.131 86 L HA -0.046 4.293 4.340 -0.001 0.000 0.206 86 L C 1.705 178.608 176.870 0.055 0.000 1.087 86 L CA 1.506 56.376 54.840 0.050 0.000 0.767 86 L CB -0.229 41.849 42.059 0.032 0.000 0.917 86 L HN -0.039 nan 8.230 nan 0.000 0.441 87 K N 0.006 120.444 120.400 0.063 0.000 1.980 87 K HA -0.207 4.113 4.320 -0.001 0.000 0.223 87 K C -0.281 176.358 176.600 0.065 0.000 1.052 87 K CA 2.227 58.551 56.287 0.061 0.000 0.974 87 K CB -1.656 30.877 32.500 0.054 0.000 0.734 87 K HN 0.280 nan 8.250 nan 0.000 0.447 88 P HA -0.192 nan 4.420 nan 0.000 0.217 88 P C 1.438 178.794 177.300 0.093 0.000 1.148 88 P CA 1.210 64.349 63.100 0.065 0.000 0.828 88 P CB 0.018 31.754 31.700 0.060 0.000 0.783 89 L N -0.375 120.902 121.223 0.089 0.000 2.072 89 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 89 L C 2.430 179.377 176.870 0.129 0.000 1.079 89 L CA 1.896 56.791 54.840 0.090 0.000 0.752 89 L CB -1.351 40.725 42.059 0.028 0.000 0.906 89 L HN -0.092 nan 8.230 nan 0.000 0.436 90 A N -1.145 121.751 122.820 0.127 0.000 2.014 90 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 90 A C 2.280 179.998 177.584 0.224 0.000 1.163 90 A CA 1.529 53.712 52.037 0.243 0.000 0.652 90 A CB -0.571 18.547 19.000 0.197 0.000 0.808 90 A HN 0.652 nan 8.150 nan 0.000 0.449 91 Q N 0.404 120.277 119.800 0.122 0.000 2.046 91 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 91 Q C 2.270 178.262 176.000 -0.014 0.000 0.975 91 Q CA 2.201 58.026 55.803 0.037 0.000 0.836 91 Q CB -0.189 28.559 28.738 0.016 0.000 0.896 91 Q HN 0.749 nan 8.270 nan 0.000 0.428 92 S N -0.878 114.849 115.700 0.045 0.000 2.406 92 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 92 S C 1.484 175.992 174.600 -0.153 0.000 1.020 92 S CA 1.119 59.255 58.200 -0.108 0.000 0.965 92 S CB -0.438 62.731 63.200 -0.052 0.000 0.798 92 S HN 0.491 nan 8.310 nan 0.000 0.488 93 H N 1.698 120.779 119.070 0.020 0.000 2.428 93 H HA 0.428 4.983 4.556 -0.002 0.000 0.296 93 H C 2.362 177.573 175.328 -0.196 0.000 1.062 93 H CA 0.991 57.108 56.048 0.115 0.000 1.350 93 H CB -0.495 29.453 29.762 0.311 0.000 1.403 93 H HN 0.585 nan 8.280 nan 0.000 0.533 94 A N -0.673 121.974 122.820 -0.288 0.000 2.021 94 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 94 A C 1.994 179.037 177.584 -0.902 0.000 1.163 94 A CA 1.601 53.051 52.037 -0.978 0.000 0.676 94 A CB -0.085 18.415 19.000 -0.834 0.000 0.818 94 A HN 0.385 nan 8.150 nan 0.000 0.453 95 T N -1.717 112.540 114.554 -0.496 0.000 3.038 95 T HA 0.115 4.464 4.350 -0.001 0.000 0.244 95 T C 1.915 176.406 174.700 -0.349 0.000 1.016 95 T CA 0.662 62.531 62.100 -0.385 0.000 1.098 95 T CB 0.194 68.915 68.868 -0.246 0.000 0.954 95 T HN 0.241 nan 8.240 nan 0.000 0.469 96 K N 0.514 120.671 120.400 -0.404 0.000 2.063 96 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 96 K C 1.936 178.300 176.600 -0.393 0.000 1.039 96 K CA 0.860 56.886 56.287 -0.435 0.000 0.957 96 K CB 0.012 32.131 32.500 -0.635 0.000 0.764 96 K HN 0.348 nan 8.250 nan 0.000 0.447 97 H N 0.546 119.442 119.070 -0.290 0.000 2.547 97 H HA 0.120 4.675 4.556 -0.002 0.000 0.272 97 H C -0.061 175.101 175.328 -0.276 0.000 0.971 97 H CA 0.293 56.156 56.048 -0.309 0.000 1.245 97 H CB 0.315 29.810 29.762 -0.444 0.000 1.440 97 H HN -0.023 nan 8.280 nan 0.000 0.540 98 K N 0.911 121.156 120.400 -0.258 0.000 4.387 98 K HA -0.118 4.202 4.320 -0.001 0.000 0.290 98 K C -1.185 175.374 176.600 -0.068 0.000 0.936 98 K CA 0.148 56.245 56.287 -0.317 0.000 0.890 98 K CB -1.277 31.087 32.500 -0.227 0.000 1.617 98 K HN 0.194 nan 8.250 nan 0.000 0.437 99 I N 2.854 123.452 120.570 0.047 0.000 2.330 99 I HA 0.251 4.420 4.170 -0.001 0.000 0.286 99 I C -1.739 174.532 176.117 0.257 0.000 1.025 99 I CA -2.962 58.435 61.300 0.162 0.000 1.197 99 I CB 0.595 38.783 38.000 0.314 0.000 1.358 99 I HN 0.129 nan 8.210 nan 0.000 0.467 100 P HA 0.106 nan 4.420 nan 0.000 0.270 100 P C 1.249 178.549 177.300 0.001 0.000 1.227 100 P CA -0.294 62.763 63.100 -0.072 0.000 0.788 100 P CB 1.402 32.871 31.700 -0.384 0.000 0.926 101 I N 0.696 121.251 120.570 -0.025 0.000 2.286 101 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 101 I C 2.199 178.227 176.117 -0.148 0.000 1.115 101 I CA 1.744 62.983 61.300 -0.102 0.000 1.392 101 I CB -1.294 36.614 38.000 -0.153 0.000 1.065 101 I HN 0.456 nan 8.210 nan 0.000 0.418 102 K N 0.615 120.886 120.400 -0.216 0.000 2.152 102 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 102 K C 2.107 178.396 176.600 -0.519 0.000 1.048 102 K CA 1.509 57.572 56.287 -0.373 0.000 0.933 102 K CB -0.273 32.000 32.500 -0.377 0.000 0.721 102 K HN 0.129 nan 8.250 nan 0.000 0.447 103 Y N 0.709 120.764 120.300 -0.409 0.000 2.242 103 Y HA -0.085 4.465 4.550 -0.001 0.000 0.291 103 Y C 1.854 177.720 175.900 -0.056 0.000 1.137 103 Y CA 0.721 58.691 58.100 -0.217 0.000 1.181 103 Y CB -0.553 37.954 38.460 0.078 0.000 0.989 103 Y HN 0.014 nan 8.280 nan 0.000 0.527 104 L N -0.491 120.806 121.223 0.124 0.000 2.083 104 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 104 L C 2.229 179.149 176.870 0.083 0.000 1.083 104 L CA 1.396 56.313 54.840 0.129 0.000 0.752 104 L CB -0.590 41.497 42.059 0.047 0.000 0.899 104 L HN 0.172 nan 8.230 nan 0.000 0.433 105 E N -0.078 120.101 120.200 -0.034 0.000 2.058 105 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 105 E C 2.162 178.839 176.600 0.128 0.000 0.997 105 E CA 1.330 57.730 56.400 0.000 0.000 0.801 105 E CB -0.085 29.560 29.700 -0.092 0.000 0.746 105 E HN 0.283 nan 8.360 nan 0.000 0.450 106 F N 0.636 120.567 119.950 -0.033 0.000 2.095 106 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 106 F C 2.333 178.135 175.800 0.003 0.000 1.104 106 F CA 0.759 58.661 58.000 -0.162 0.000 1.232 106 F CB -0.879 37.864 39.000 -0.428 0.000 0.987 106 F HN 0.059 nan 8.300 nan 0.000 0.475 107 I N -0.884 119.839 120.570 0.254 0.000 2.614 107 I HA -0.245 3.925 4.170 -0.001 0.000 0.258 107 I C 2.138 178.359 176.117 0.174 0.000 1.189 107 I CA 0.846 62.260 61.300 0.190 0.000 1.462 107 I CB -0.198 37.917 38.000 0.191 0.000 1.092 107 I HN 0.004 nan 8.210 nan 0.000 0.442 108 S N 0.248 116.057 115.700 0.181 0.000 2.402 108 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 108 S C 1.843 176.549 174.600 0.175 0.000 1.021 108 S CA 1.422 59.723 58.200 0.168 0.000 0.974 108 S CB -0.205 63.090 63.200 0.158 0.000 0.800 108 S HN 0.584 nan 8.310 nan 0.000 0.484 109 E N 1.246 121.560 120.200 0.189 0.000 2.208 109 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 109 E C 1.968 178.689 176.600 0.201 0.000 0.988 109 E CA 0.815 57.333 56.400 0.197 0.000 0.828 109 E CB -0.165 29.669 29.700 0.223 0.000 0.763 109 E HN 0.463 nan 8.360 nan 0.000 0.478 110 A N 1.098 124.026 122.820 0.179 0.000 1.929 110 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 110 A C 2.115 179.794 177.584 0.159 0.000 1.176 110 A CA 0.707 52.831 52.037 0.146 0.000 0.628 110 A CB -0.417 18.627 19.000 0.073 0.000 0.816 110 A HN 0.291 nan 8.150 nan 0.000 0.444 111 I N -0.276 120.385 120.570 0.151 0.000 2.179 111 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 111 I C 2.212 178.411 176.117 0.137 0.000 1.088 111 I CA 1.360 62.749 61.300 0.148 0.000 1.357 111 I CB -0.223 37.877 38.000 0.167 0.000 1.051 111 I HN 0.279 nan 8.210 nan 0.000 0.409 112 I N -0.191 120.492 120.570 0.189 0.000 2.454 112 I HA -0.324 3.845 4.170 -0.001 0.000 0.254 112 I C 2.526 178.763 176.117 0.202 0.000 1.156 112 I CA 1.358 62.808 61.300 0.249 0.000 1.433 112 I CB -0.418 37.759 38.000 0.295 0.000 1.082 112 I HN 0.330 nan 8.210 nan 0.000 0.432 113 H N 0.126 119.266 119.070 0.117 0.000 2.363 113 H HA -0.091 4.464 4.556 -0.001 0.000 0.301 113 H C 2.158 177.537 175.328 0.085 0.000 1.074 113 H CA 1.655 57.761 56.048 0.097 0.000 1.354 113 H CB 0.101 29.897 29.762 0.055 0.000 1.397 113 H HN 0.020 nan 8.280 nan 0.000 0.516 114 V N 0.310 120.309 119.914 0.143 0.000 2.358 114 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 114 V C 2.343 178.404 176.094 -0.055 0.000 1.047 114 V CA 1.299 63.646 62.300 0.079 0.000 1.035 114 V CB -0.515 31.367 31.823 0.099 0.000 0.658 114 V HN 0.335 nan 8.190 nan 0.000 0.452 115 L N -0.222 120.922 121.223 -0.131 0.000 2.046 115 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 115 L C 2.430 179.085 176.870 -0.358 0.000 1.077 115 L CA 2.262 56.897 54.840 -0.341 0.000 0.747 115 L CB -1.342 40.140 42.059 -0.962 0.000 0.896 115 L HN 0.534 nan 8.230 nan 0.000 0.432 116 H N -0.980 117.907 119.070 -0.304 0.000 2.353 116 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 116 H C 2.223 177.500 175.328 -0.085 0.000 1.090 116 H CA 1.924 57.993 56.048 0.035 0.000 1.327 116 H CB 0.211 30.056 29.762 0.138 0.000 1.383 116 H HN 0.293 nan 8.280 nan 0.000 0.508 117 S N 0.450 116.065 115.700 -0.141 0.000 2.355 117 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 117 S C 2.094 176.547 174.600 -0.246 0.000 1.031 117 S CA 1.061 59.145 58.200 -0.195 0.000 0.993 117 S CB -0.067 63.057 63.200 -0.127 0.000 0.859 117 S HN 0.430 nan 8.310 nan 0.000 0.453 118 R N 0.503 120.814 120.500 -0.316 0.000 2.093 118 R HA 0.052 4.392 4.340 -0.001 0.000 0.224 118 R C 0.275 176.156 176.300 -0.698 0.000 1.101 118 R CA 0.906 56.684 56.100 -0.536 0.000 0.979 118 R CB -0.146 29.718 30.300 -0.726 0.000 0.877 118 R HN 0.492 nan 8.270 nan 0.000 0.441 119 H N 0.174 119.190 119.070 -0.090 0.000 2.412 119 H HA 0.198 4.753 4.556 -0.001 0.000 0.239 119 H C -1.798 173.533 175.328 0.004 0.000 1.388 119 H CA -2.032 53.988 56.048 -0.046 0.000 1.148 119 H CB 0.809 30.537 29.762 -0.057 0.000 1.637 119 H HN 0.117 nan 8.280 nan 0.000 0.542 120 P HA -0.107 nan 4.420 nan 0.000 0.218 120 P C 1.802 179.146 177.300 0.073 0.000 1.149 120 P CA 1.105 64.195 63.100 -0.018 0.000 0.817 120 P CB 0.085 31.711 31.700 -0.122 0.000 0.785 121 G N -0.072 108.777 108.800 0.082 0.000 2.421 121 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 121 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 121 G C 1.463 176.453 174.900 0.151 0.000 1.143 121 G CA 0.357 45.514 45.100 0.095 0.000 0.784 121 G HN 0.244 nan 8.290 nan 0.000 0.541 122 N N -0.565 118.261 118.700 0.211 0.000 2.280 122 N HA 0.122 4.861 4.740 -0.001 0.000 0.192 122 N C -0.712 175.009 175.510 0.351 0.000 1.109 122 N CA -0.119 53.092 53.050 0.269 0.000 0.855 122 N CB 0.487 39.106 38.487 0.220 0.000 0.974 122 N HN 0.230 nan 8.380 nan 0.000 0.482 123 F N 0.914 120.928 119.950 0.107 0.000 2.564 123 F HA 0.464 4.990 4.527 -0.001 0.000 0.329 123 F C 0.885 176.744 175.800 0.098 0.000 1.458 123 F CA -1.022 57.045 58.000 0.111 0.000 1.117 123 F CB 0.098 39.178 39.000 0.134 0.000 1.383 123 F HN -0.185 nan 8.300 nan 0.000 0.571 124 G N 0.597 109.414 108.800 0.028 0.000 2.516 124 G HA2 0.379 4.338 3.960 -0.001 0.000 0.276 124 G HA3 0.379 4.338 3.960 -0.001 0.000 0.276 124 G C 1.028 175.847 174.900 -0.135 0.000 1.390 124 G CA 0.032 45.122 45.100 -0.018 0.000 1.050 124 G HN 0.529 nan 8.290 nan 0.000 0.519 125 A N -0.743 122.026 122.820 -0.085 0.000 1.873 125 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 125 A C 2.020 179.518 177.584 -0.142 0.000 1.186 125 A CA 2.175 54.145 52.037 -0.112 0.000 0.616 125 A CB -0.542 18.422 19.000 -0.059 0.000 0.823 125 A HN 0.510 nan 8.150 nan 0.000 0.442 126 D N 0.199 120.538 120.400 -0.101 0.000 2.117 126 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 126 D C 2.237 178.460 176.300 -0.129 0.000 0.987 126 D CA 1.593 55.536 54.000 -0.095 0.000 0.829 126 D CB -0.490 40.275 40.800 -0.059 0.000 0.961 126 D HN 0.415 nan 8.370 nan 0.000 0.460 127 A N 0.806 123.541 122.820 -0.143 0.000 1.933 127 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 127 A C 2.157 179.530 177.584 -0.352 0.000 1.175 127 A CA 1.918 53.869 52.037 -0.143 0.000 0.628 127 A CB -0.702 18.279 19.000 -0.032 0.000 0.814 127 A HN 0.278 nan 8.150 nan 0.000 0.444 128 Q N -0.640 118.749 119.800 -0.685 0.000 2.079 128 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 128 Q C 2.046 177.884 176.000 -0.270 0.000 0.974 128 Q CA 1.644 56.976 55.803 -0.786 0.000 0.840 128 Q CB -0.573 27.736 28.738 -0.716 0.000 0.898 128 Q HN 0.538 nan 8.270 nan 0.000 0.430 129 G N 0.273 108.954 108.800 -0.199 0.000 2.442 129 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 129 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 129 G C 1.447 176.282 174.900 -0.108 0.000 1.141 129 G CA 0.870 45.899 45.100 -0.118 0.000 0.763 129 G HN 0.505 nan 8.290 nan 0.000 0.554 130 A N 0.231 122.979 122.820 -0.120 0.000 1.898 130 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 130 A C 2.309 179.826 177.584 -0.112 0.000 1.181 130 A CA 2.202 54.157 52.037 -0.137 0.000 0.620 130 A CB -0.362 18.566 19.000 -0.120 0.000 0.819 130 A HN 0.392 nan 8.150 nan 0.000 0.442 131 M N 0.714 120.306 119.600 -0.013 0.000 2.117 131 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 131 M C 1.712 178.045 176.300 0.054 0.000 1.065 131 M CA 2.276 57.628 55.300 0.087 0.000 1.114 131 M CB -0.840 31.956 32.600 0.327 0.000 1.361 131 M HN 0.523 nan 8.290 nan 0.000 0.408 132 N N -0.073 118.650 118.700 0.038 0.000 2.069 132 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 132 N C 1.677 177.185 175.510 -0.003 0.000 1.031 132 N CA 1.913 54.985 53.050 0.036 0.000 0.852 132 N CB -0.180 38.317 38.487 0.018 0.000 1.018 132 N HN 0.445 nan 8.380 nan 0.000 0.423 133 K N -0.467 119.898 120.400 -0.058 0.000 2.032 133 K HA -0.079 4.240 4.320 -0.001 0.000 0.209 133 K C 1.921 178.461 176.600 -0.100 0.000 1.048 133 K CA 1.422 57.652 56.287 -0.094 0.000 0.927 133 K CB -0.311 32.090 32.500 -0.166 0.000 0.712 133 K HN 0.331 nan 8.250 nan 0.000 0.441 134 A N 0.595 123.326 122.820 -0.147 0.000 1.969 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 134 A C 1.988 179.611 177.584 0.065 0.000 1.169 134 A CA 1.193 53.164 52.037 -0.110 0.000 0.635 134 A CB -0.393 18.523 19.000 -0.140 0.000 0.810 134 A HN 0.220 nan 8.150 nan 0.000 0.445 135 L N -0.980 120.283 121.223 0.067 0.000 2.162 135 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 135 L C 2.495 179.459 176.870 0.157 0.000 1.086 135 L CA 0.949 55.877 54.840 0.147 0.000 0.778 135 L CB -0.491 41.645 42.059 0.128 0.000 0.928 135 L HN 0.436 nan 8.230 nan 0.000 0.446 136 E N 0.236 120.480 120.200 0.073 0.000 2.077 136 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 136 E C 2.105 178.725 176.600 0.032 0.000 0.989 136 E CA 1.166 57.587 56.400 0.035 0.000 0.800 136 E CB -0.190 29.514 29.700 0.007 0.000 0.746 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 L N 0.947 122.210 121.223 0.067 0.000 1.989 137 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 137 L C 2.241 179.190 176.870 0.131 0.000 1.071 137 L CA 1.645 56.548 54.840 0.105 0.000 0.749 137 L CB -0.688 41.466 42.059 0.158 0.000 0.890 137 L HN 0.082 nan 8.230 nan 0.000 0.431 138 F N 0.584 120.540 119.950 0.010 0.000 2.091 138 F HA -0.257 4.270 4.527 0.000 0.000 0.299 138 F C 2.529 178.249 175.800 -0.133 0.000 1.103 138 F CA 1.979 59.909 58.000 -0.116 0.000 1.228 138 F CB -0.417 38.510 39.000 -0.122 0.000 0.984 138 F HN 0.055 nan 8.300 nan 0.000 0.477 139 R N 0.370 120.655 120.500 -0.359 0.000 2.075 139 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 139 R C 2.380 178.455 176.300 -0.374 0.000 1.126 139 R CA 1.681 57.487 56.100 -0.489 0.000 0.963 139 R CB -0.549 29.617 30.300 -0.224 0.000 0.858 139 R HN 0.362 nan 8.270 nan 0.000 0.435 140 K N 1.016 121.293 120.400 -0.205 0.000 2.097 140 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 140 K C 1.122 177.630 176.600 -0.153 0.000 1.049 140 K CA 2.085 58.283 56.287 -0.147 0.000 0.933 140 K CB 0.025 32.483 32.500 -0.070 0.000 0.717 140 K HN -0.023 nan 8.250 nan 0.000 0.442 141 D N 0.726 121.041 120.400 -0.142 0.000 2.149 141 D HA -0.076 4.563 4.640 -0.001 0.000 0.201 141 D C 1.911 178.084 176.300 -0.212 0.000 0.972 141 D CA 0.730 54.672 54.000 -0.096 0.000 0.835 141 D CB 0.029 40.861 40.800 0.054 0.000 0.966 141 D HN 0.193 nan 8.370 nan 0.000 0.476 142 I N 0.941 121.256 120.570 -0.425 0.000 2.252 142 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 142 I C 2.246 178.052 176.117 -0.518 0.000 1.102 142 I CA 0.703 61.697 61.300 -0.512 0.000 1.385 142 I CB -0.580 36.917 38.000 -0.839 0.000 1.064 142 I HN -0.093 nan 8.210 nan 0.000 0.414 143 A N 0.818 123.346 122.820 -0.487 0.000 1.908 143 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 143 A C 2.534 180.038 177.584 -0.132 0.000 1.181 143 A CA 1.966 53.787 52.037 -0.360 0.000 0.627 143 A CB -0.723 18.127 19.000 -0.250 0.000 0.818 143 A HN 0.446 nan 8.150 nan 0.000 0.445 144 A N -0.673 122.085 122.820 -0.104 0.000 1.933 144 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 144 A C 2.011 179.602 177.584 0.013 0.000 1.175 144 A CA 2.049 54.066 52.037 -0.033 0.000 0.628 144 A CB -0.300 18.682 19.000 -0.029 0.000 0.814 144 A HN 0.356 nan 8.150 nan 0.000 0.444 145 K N -0.887 119.518 120.400 0.008 0.000 2.097 145 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 145 K C 1.679 178.394 176.600 0.193 0.000 1.050 145 K CA 0.960 57.293 56.287 0.076 0.000 0.938 145 K CB -0.711 31.826 32.500 0.061 0.000 0.718 145 K HN 0.531 nan 8.250 nan 0.000 0.442 146 Y N 1.558 121.867 120.300 0.015 0.000 2.081 146 Y HA -0.206 4.343 4.550 -0.002 0.000 0.280 146 Y C 2.196 178.128 175.900 0.054 0.000 1.163 146 Y CA 1.024 59.171 58.100 0.079 0.000 1.135 146 Y CB -0.603 37.900 38.460 0.072 0.000 0.970 146 Y HN 0.073 nan 8.280 nan 0.000 0.498 147 K N 0.404 120.917 120.400 0.188 0.000 2.074 147 K HA -0.247 4.073 4.320 -0.001 0.000 0.209 147 K C 1.850 178.488 176.600 0.064 0.000 1.048 147 K CA 2.005 58.342 56.287 0.083 0.000 0.926 147 K CB -0.118 32.406 32.500 0.040 0.000 0.713 147 K HN 0.443 nan 8.250 nan 0.000 0.444 148 E N 0.250 120.490 120.200 0.068 0.000 2.106 148 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 148 E C 1.807 178.435 176.600 0.046 0.000 0.984 148 E CA 0.804 57.233 56.400 0.048 0.000 0.806 148 E CB 0.042 29.769 29.700 0.045 0.000 0.750 148 E HN 0.279 nan 8.360 nan 0.000 0.458 149 L N -0.435 120.827 121.223 0.066 0.000 2.552 149 L HA 0.084 4.424 4.340 -0.001 0.000 0.227 149 L C 1.308 178.196 176.870 0.030 0.000 1.146 149 L CA 0.477 55.342 54.840 0.042 0.000 0.858 149 L CB -0.069 42.015 42.059 0.042 0.000 0.969 149 L HN 0.333 nan 8.230 nan 0.000 0.451 150 G N -0.978 107.850 108.800 0.048 0.000 2.131 150 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.223 150 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.223 150 G C 0.330 175.279 174.900 0.081 0.000 0.990 150 G CA 0.351 45.476 45.100 0.040 0.000 0.671 150 G HN 0.346 nan 8.290 nan 0.000 0.521 151 Y N 0.020 120.261 120.300 -0.097 0.000 2.594 151 Y HA 0.457 5.008 4.550 0.002 0.000 0.283 151 Y C 1.169 177.011 175.900 -0.097 0.000 1.140 151 Y CA 1.026 59.029 58.100 -0.162 0.000 1.261 151 Y CB 0.219 38.463 38.460 -0.359 0.000 1.358 151 Y HN 0.242 nan 8.280 nan 0.000 0.513 152 Q N 1.855 121.601 119.800 -0.090 0.000 2.621 152 Q HA -0.072 4.267 4.340 -0.001 0.000 0.172 152 Q C -0.385 175.286 176.000 -0.548 0.000 1.376 152 Q CA 1.215 56.922 55.803 -0.160 0.000 0.657 152 Q CB -1.079 27.610 28.738 -0.081 0.000 0.774 152 Q HN 0.786 nan 8.270 nan 0.000 0.312 153 G N 0.000 108.382 108.800 -0.696 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.635 45.100 -0.775 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925