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 2wql_1_B DATA FIRST_RESID 3 DATA SEQUENCE AQSHSLEITS SVSAEKIFSG IVLDVDTVIP KAATGAYKSV EVKGDGGAGT DATA SEQUENCE VRIITLPEGS PITTMTVRTD AVNKEALSYD STVIDGDILL GFIESIETHM DATA SEQUENCE VVVPTADGGS ITKTTAIFHT KGDAVVPEEN IKFADAQNTA LFKAIEAYLI DATA SEQUENCE AN 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.611 177.584 0.045 0.000 1.274 3 A CA 0.000 52.059 52.037 0.037 0.000 0.836 3 A CB 0.000 19.000 19.000 0.000 0.000 0.831 4 Q N 1.489 121.344 119.800 0.092 0.000 2.315 4 Q HA 0.441 4.782 4.340 0.000 0.000 0.289 4 Q C 0.369 176.509 176.000 0.234 0.000 1.044 4 Q CA 1.064 56.966 55.803 0.166 0.000 0.920 4 Q CB 0.384 29.238 28.738 0.193 0.000 1.214 4 Q HN 1.389 nan 8.270 nan 0.000 0.392 5 S N 2.772 118.608 115.700 0.226 0.000 2.618 5 S HA 0.616 5.086 4.470 0.000 0.000 0.277 5 S C -1.545 173.233 174.600 0.297 0.000 1.138 5 S CA -0.900 57.413 58.200 0.187 0.000 0.844 5 S CB 1.939 65.173 63.200 0.057 0.000 1.127 5 S HN 0.828 nan 8.310 nan 0.000 0.474 6 H N -0.019 119.124 119.070 0.122 0.000 3.046 6 H HA 0.672 5.228 4.556 0.000 0.000 0.363 6 H C -1.184 174.182 175.328 0.063 0.000 1.203 6 H CA 0.127 56.258 56.048 0.137 0.000 1.169 6 H CB 1.956 31.880 29.762 0.271 0.000 1.851 6 H HN 1.045 nan 8.280 nan 0.000 0.546 7 S N 4.035 119.352 115.700 -0.638 0.000 2.542 7 S HA 0.655 5.125 4.470 0.000 0.000 0.293 7 S C -1.655 172.652 174.600 -0.489 0.000 1.089 7 S CA -0.917 57.041 58.200 -0.404 0.000 0.961 7 S CB 1.979 65.061 63.200 -0.197 0.000 1.062 7 S HN 0.594 nan 8.310 nan 0.000 0.483 8 L N 1.395 122.503 121.223 -0.191 0.000 2.381 8 L HA 0.749 5.089 4.340 0.000 0.000 0.274 8 L C -1.423 175.398 176.870 -0.081 0.000 0.988 8 L CA -0.269 54.516 54.840 -0.092 0.000 0.824 8 L CB 1.792 43.858 42.059 0.013 0.000 1.263 8 L HN 0.828 nan 8.230 nan 0.000 0.410 9 E N 5.487 125.635 120.200 -0.086 0.000 2.176 9 E HA 0.622 4.972 4.350 0.000 0.000 0.267 9 E C -1.152 175.365 176.600 -0.138 0.000 0.893 9 E CA -0.029 56.315 56.400 -0.093 0.000 0.761 9 E CB 2.001 31.660 29.700 -0.069 0.000 1.133 9 E HN 0.513 nan 8.360 nan 0.000 0.409 10 I N 2.300 122.738 120.570 -0.220 0.000 2.418 10 I HA 0.300 4.470 4.170 0.000 0.000 0.287 10 I C -0.249 175.705 176.117 -0.270 0.000 1.008 10 I CA -0.689 60.400 61.300 -0.351 0.000 1.104 10 I CB 2.044 39.574 38.000 -0.784 0.000 1.264 10 I HN 0.337 nan 8.210 nan 0.000 0.438 11 T N 3.940 118.401 114.554 -0.155 0.000 2.909 11 T HA 0.422 4.772 4.350 0.000 0.000 0.289 11 T C -0.177 174.533 174.700 0.016 0.000 1.005 11 T CA -0.371 61.699 62.100 -0.051 0.000 1.084 11 T CB 1.355 70.208 68.868 -0.025 0.000 0.975 11 T HN 0.591 nan 8.240 nan 0.000 0.509 12 S N 0.113 115.866 115.700 0.088 0.000 2.541 12 S HA 0.417 4.887 4.470 0.000 0.000 0.271 12 S C 1.061 175.718 174.600 0.095 0.000 1.133 12 S CA -0.442 57.848 58.200 0.150 0.000 0.876 12 S CB 1.389 64.767 63.200 0.296 0.000 1.105 12 S HN 0.706 nan 8.310 nan 0.000 0.470 13 S N 1.981 117.727 115.700 0.077 0.000 2.527 13 S HA 0.152 4.622 4.470 0.000 0.000 0.222 13 S C 0.624 175.252 174.600 0.046 0.000 0.985 13 S CA 0.060 58.290 58.200 0.050 0.000 0.921 13 S CB -0.334 62.888 63.200 0.035 0.000 0.772 13 S HN 0.510 nan 8.310 nan 0.000 0.529 14 V N 3.594 123.543 119.914 0.058 0.000 2.775 14 V HA 0.361 4.482 4.120 0.000 0.000 0.299 14 V C 0.965 177.090 176.094 0.053 0.000 1.062 14 V CA -0.331 61.994 62.300 0.042 0.000 1.063 14 V CB 1.182 33.021 31.823 0.026 0.000 0.994 14 V HN 0.646 nan 8.190 nan 0.000 0.483 15 S N 3.628 119.351 115.700 0.038 0.000 2.584 15 S HA 0.339 4.810 4.470 0.000 0.000 0.270 15 S C 1.287 175.922 174.600 0.060 0.000 1.346 15 S CA 0.057 58.282 58.200 0.041 0.000 1.018 15 S CB 1.229 64.446 63.200 0.028 0.000 0.899 15 S HN 1.087 nan 8.310 nan 0.000 0.542 16 A N 1.505 124.360 122.820 0.058 0.000 1.877 16 A HA -0.088 4.233 4.320 0.000 0.000 0.216 16 A C 2.138 179.775 177.584 0.089 0.000 1.186 16 A CA 1.745 53.826 52.037 0.074 0.000 0.620 16 A CB -1.269 17.755 19.000 0.039 0.000 0.822 16 A HN 0.981 nan 8.150 nan 0.000 0.443 17 E N -0.681 119.554 120.200 0.057 0.000 2.070 17 E HA -0.235 4.115 4.350 0.000 0.000 0.197 17 E C 2.148 178.816 176.600 0.113 0.000 1.004 17 E CA 1.678 58.123 56.400 0.075 0.000 0.805 17 E CB -0.105 29.620 29.700 0.041 0.000 0.744 17 E HN 0.613 nan 8.360 nan 0.000 0.451 18 K N 0.193 120.636 120.400 0.073 0.000 2.062 18 K HA -0.099 4.221 4.320 0.000 0.000 0.205 18 K C 2.060 178.683 176.600 0.039 0.000 1.051 18 K CA 0.643 56.959 56.287 0.049 0.000 0.941 18 K CB 0.112 32.626 32.500 0.023 0.000 0.719 18 K HN 0.043 nan 8.250 nan 0.000 0.440 19 I N 0.664 121.265 120.570 0.051 0.000 2.179 19 I HA -0.269 3.901 4.170 0.000 0.000 0.242 19 I C 2.156 178.291 176.117 0.031 0.000 1.088 19 I CA 1.340 62.642 61.300 0.004 0.000 1.357 19 I CB -0.850 37.196 38.000 0.076 0.000 1.051 19 I HN 0.152 nan 8.210 nan 0.000 0.409 20 F N 2.270 122.207 119.950 -0.022 0.000 2.161 20 F HA -0.282 4.245 4.527 0.000 0.000 0.300 20 F C 2.914 178.682 175.800 -0.053 0.000 1.089 20 F CA 1.897 59.882 58.000 -0.025 0.000 1.282 20 F CB -0.271 38.732 39.000 0.004 0.000 1.010 20 F HN 0.171 nan 8.300 nan 0.000 0.485 21 S N -0.595 115.138 115.700 0.056 0.000 2.402 21 S HA -0.049 4.421 4.470 0.000 0.000 0.229 21 S C 2.332 176.854 174.600 -0.129 0.000 1.021 21 S CA 0.972 59.150 58.200 -0.037 0.000 0.974 21 S CB -1.370 61.853 63.200 0.038 0.000 0.800 21 S HN 0.413 nan 8.310 nan 0.000 0.484 22 G N 2.352 111.079 108.800 -0.122 0.000 2.396 22 G HA2 0.075 4.036 3.960 0.000 0.000 0.214 22 G HA3 0.075 4.036 3.960 0.000 0.000 0.214 22 G C 1.484 176.244 174.900 -0.232 0.000 1.166 22 G CA 0.710 45.721 45.100 -0.148 0.000 0.793 22 G HN 0.764 nan 8.290 nan 0.000 0.533 23 I N -1.998 118.405 120.570 -0.279 0.000 3.728 23 I HA 0.315 4.485 4.170 0.000 0.000 0.307 23 I C 1.320 177.184 176.117 -0.421 0.000 1.276 23 I CA 0.171 61.295 61.300 -0.294 0.000 1.285 23 I CB 0.381 38.250 38.000 -0.218 0.000 1.038 23 I HN 0.015 nan 8.210 nan 0.000 0.445 24 V N 0.473 120.037 119.914 -0.582 0.000 3.449 24 V HA 0.116 4.236 4.120 0.000 0.000 0.208 24 V C 2.089 177.865 176.094 -0.529 0.000 1.269 24 V CA 0.179 62.005 62.300 -0.791 0.000 1.301 24 V CB 0.154 31.185 31.823 -1.320 0.000 1.306 24 V HN 0.226 nan 8.190 nan 0.000 0.531 25 L N 0.528 121.472 121.223 -0.465 0.000 2.017 25 L HA -0.095 4.245 4.340 0.000 0.000 0.208 25 L C 1.397 178.177 176.870 -0.150 0.000 1.073 25 L CA 1.654 56.360 54.840 -0.224 0.000 0.745 25 L CB -0.356 41.637 42.059 -0.110 0.000 0.894 25 L HN 0.427 nan 8.230 nan 0.000 0.432 26 D N -1.288 119.019 120.400 -0.154 0.000 2.402 26 D HA 0.023 4.663 4.640 0.000 0.000 0.216 26 D C 1.831 178.045 176.300 -0.143 0.000 1.128 26 D CA 0.133 54.066 54.000 -0.112 0.000 0.833 26 D CB 0.738 41.494 40.800 -0.074 0.000 0.971 26 D HN -0.022 nan 8.370 nan 0.000 0.503 27 V N 1.335 121.142 119.914 -0.178 0.000 2.370 27 V HA -0.268 3.853 4.120 0.000 0.000 0.252 27 V C 1.458 177.470 176.094 -0.137 0.000 1.068 27 V CA 2.058 64.250 62.300 -0.180 0.000 1.061 27 V CB 0.001 31.711 31.823 -0.189 0.000 0.656 27 V HN 0.091 nan 8.190 nan 0.000 0.455 28 D N -0.382 119.961 120.400 -0.094 0.000 2.178 28 D HA -0.111 4.530 4.640 0.000 0.000 0.202 28 D C 2.200 178.453 176.300 -0.078 0.000 0.974 28 D CA 1.914 55.880 54.000 -0.057 0.000 0.841 28 D CB -0.182 40.601 40.800 -0.029 0.000 0.953 28 D HN 0.738 nan 8.370 nan 0.000 0.478 29 T N -2.273 112.220 114.554 -0.100 0.000 3.044 29 T HA 0.068 4.418 4.350 0.000 0.000 0.255 29 T C 2.124 176.703 174.700 -0.202 0.000 1.073 29 T CA 0.098 62.131 62.100 -0.112 0.000 1.125 29 T CB -0.193 68.630 68.868 -0.075 0.000 0.908 29 T HN -0.098 nan 8.240 nan 0.000 0.480 30 V N 1.483 121.239 119.914 -0.263 0.000 2.323 30 V HA 0.040 4.160 4.120 0.000 0.000 0.244 30 V C 2.633 178.445 176.094 -0.470 0.000 1.041 30 V CA 1.283 63.297 62.300 -0.476 0.000 1.025 30 V CB -0.527 31.046 31.823 -0.416 0.000 0.656 30 V HN 0.461 nan 8.190 nan 0.000 0.451 31 I N 0.228 120.598 120.570 -0.332 0.000 2.208 31 I HA -0.175 3.995 4.170 0.000 0.000 0.245 31 I C -0.291 175.649 176.117 -0.296 0.000 1.097 31 I CA 1.683 62.780 61.300 -0.338 0.000 1.363 31 I CB -1.355 36.414 38.000 -0.386 0.000 1.051 31 I HN 0.370 nan 8.210 nan 0.000 0.413 32 P HA -0.138 nan 4.420 nan 0.000 0.220 32 P C 1.288 178.496 177.300 -0.152 0.000 1.148 32 P CA 1.422 64.428 63.100 -0.156 0.000 0.803 32 P CB 0.010 31.651 31.700 -0.099 0.000 0.782 33 K N -1.067 119.203 120.400 -0.217 0.000 2.211 33 K HA 0.141 4.461 4.320 0.000 0.000 0.201 33 K C 2.006 178.506 176.600 -0.166 0.000 1.052 33 K CA 1.030 57.211 56.287 -0.176 0.000 0.973 33 K CB -0.214 32.161 32.500 -0.207 0.000 0.766 33 K HN 0.019 nan 8.250 nan 0.000 0.466 34 A N 1.067 123.712 122.820 -0.292 0.000 1.911 34 A HA 0.231 4.551 4.320 0.000 0.000 0.212 34 A C 1.256 178.766 177.584 -0.124 0.000 1.189 34 A CA 0.879 52.805 52.037 -0.184 0.000 0.639 34 A CB 0.205 19.038 19.000 -0.279 0.000 0.839 34 A HN 0.188 nan 8.150 nan 0.000 0.449 35 A N -0.722 121.994 122.820 -0.174 0.000 3.105 35 A HA 0.498 4.819 4.320 0.000 0.000 0.336 35 A C 0.809 178.307 177.584 -0.143 0.000 1.042 35 A CA 0.514 52.459 52.037 -0.153 0.000 0.851 35 A CB -0.436 18.438 19.000 -0.210 0.000 1.068 35 A HN 0.205 nan 8.150 nan 0.000 0.477 36 T N 0.557 115.056 114.554 -0.091 0.000 2.699 36 T HA -0.130 4.220 4.350 0.000 0.000 0.268 36 T C 1.653 176.323 174.700 -0.050 0.000 1.036 36 T CA 2.780 64.839 62.100 -0.069 0.000 1.147 36 T CB -0.107 68.737 68.868 -0.039 0.000 0.862 36 T HN 0.696 nan 8.240 nan 0.000 0.446 37 G N -0.828 107.950 108.800 -0.036 0.000 3.126 37 G HA2 0.440 4.400 3.960 0.000 0.000 0.224 37 G HA3 0.440 4.400 3.960 0.000 0.000 0.224 37 G C 1.689 176.596 174.900 0.011 0.000 1.142 37 G CA 0.725 45.822 45.100 -0.005 0.000 0.759 37 G HN 0.569 nan 8.290 nan 0.000 0.550 38 A N 0.367 123.167 122.820 -0.034 0.000 1.892 38 A HA 0.011 4.331 4.320 0.000 0.000 0.218 38 A C 0.769 178.462 177.584 0.181 0.000 1.188 38 A CA 0.848 52.884 52.037 -0.003 0.000 0.631 38 A CB -0.417 18.489 19.000 -0.157 0.000 0.822 38 A HN 0.250 nan 8.150 nan 0.000 0.447 39 Y N -0.957 119.336 120.300 -0.012 0.000 2.361 39 Y HA 0.416 4.966 4.550 0.000 0.000 0.332 39 Y C 1.180 177.076 175.900 -0.007 0.000 1.101 39 Y CA -1.411 56.684 58.100 -0.008 0.000 1.137 39 Y CB 1.421 39.871 38.460 -0.017 0.000 1.207 39 Y HN 0.261 nan 8.280 nan 0.000 0.463 40 K N 1.228 121.714 120.400 0.144 0.000 2.076 40 K HA 0.047 4.367 4.320 0.000 0.000 0.204 40 K C -0.218 176.417 176.600 0.058 0.000 1.051 40 K CA 1.123 57.453 56.287 0.073 0.000 0.949 40 K CB 0.292 32.814 32.500 0.037 0.000 0.726 40 K HN 0.722 nan 8.250 nan 0.000 0.443 41 S N -1.196 114.525 115.700 0.035 0.000 2.567 41 S HA 0.478 4.948 4.470 0.000 0.000 0.270 41 S C -1.206 173.374 174.600 -0.035 0.000 1.152 41 S CA -1.103 57.106 58.200 0.017 0.000 0.835 41 S CB 2.191 65.390 63.200 -0.003 0.000 1.115 41 S HN -0.116 nan 8.310 nan 0.000 0.459 42 V N 0.733 120.641 119.914 -0.009 0.000 2.567 42 V HA 0.535 4.655 4.120 0.000 0.000 0.298 42 V C -0.785 175.297 176.094 -0.019 0.000 1.047 42 V CA -0.654 61.623 62.300 -0.040 0.000 0.880 42 V CB 1.318 33.158 31.823 0.028 0.000 1.009 42 V HN 0.965 nan 8.190 nan 0.000 0.429 43 E N 2.975 123.155 120.200 -0.033 0.000 2.146 43 E HA 0.570 4.920 4.350 0.000 0.000 0.282 43 E C -1.077 175.513 176.600 -0.016 0.000 0.989 43 E CA -0.564 55.825 56.400 -0.019 0.000 0.799 43 E CB 2.409 32.096 29.700 -0.021 0.000 1.088 43 E HN 0.515 nan 8.360 nan 0.000 0.397 44 V N 4.404 124.314 119.914 -0.006 0.000 2.357 44 V HA 0.212 4.332 4.120 0.000 0.000 0.284 44 V C -0.182 175.912 176.094 0.000 0.000 1.018 44 V CA -0.741 61.558 62.300 -0.000 0.000 0.841 44 V CB 1.130 32.956 31.823 0.006 0.000 0.991 44 V HN 0.569 nan 8.190 nan 0.000 0.437 45 K N 4.229 124.630 120.400 0.000 0.000 2.404 45 K HA 0.699 5.019 4.320 0.000 0.000 0.257 45 K C 0.315 176.918 176.600 0.005 0.000 1.026 45 K CA -0.117 56.170 56.287 0.001 0.000 0.951 45 K CB 1.592 34.090 32.500 -0.003 0.000 1.203 45 K HN 1.034 nan 8.250 nan 0.000 0.446 46 G N 1.937 110.741 108.800 0.007 0.000 2.371 46 G HA2 -0.173 3.788 3.960 0.000 0.000 0.663 46 G HA3 -0.173 3.788 3.960 0.000 0.000 0.663 46 G C -0.492 174.417 174.900 0.014 0.000 1.311 46 G CA -0.520 44.586 45.100 0.011 0.000 0.985 46 G HN 0.600 nan 8.290 nan 0.000 0.566 47 D N -1.051 119.360 120.400 0.018 0.000 2.349 47 D HA 0.409 5.049 4.640 0.000 0.000 0.214 47 D C 1.733 178.049 176.300 0.026 0.000 1.063 47 D CA 1.207 55.219 54.000 0.019 0.000 0.847 47 D CB 0.239 41.051 40.800 0.019 0.000 0.933 47 D HN 2.205 nan 8.370 nan 0.000 0.513 48 G N -0.919 107.903 108.800 0.038 0.000 2.218 48 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 48 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 48 G C 0.695 175.653 174.900 0.097 0.000 0.994 48 G CA -0.011 45.124 45.100 0.059 0.000 0.637 48 G HN 0.772 nan 8.290 nan 0.000 0.505 49 G N 0.318 109.161 108.800 0.072 0.000 2.510 49 G HA2 0.713 4.673 3.960 0.000 0.000 0.280 49 G HA3 0.713 4.673 3.960 0.000 0.000 0.280 49 G C 0.783 175.711 174.900 0.046 0.000 1.386 49 G CA 0.399 45.544 45.100 0.074 0.000 1.047 49 G HN 1.564 nan 8.290 nan 0.000 0.527 50 A N -1.857 120.977 122.820 0.024 0.000 2.565 50 A HA 0.483 4.804 4.320 0.000 0.000 0.237 50 A C 1.601 179.183 177.584 -0.004 0.000 1.053 50 A CA 1.483 53.515 52.037 -0.008 0.000 0.755 50 A CB -0.504 18.490 19.000 -0.010 0.000 0.980 50 A HN 2.549 nan 8.150 nan 0.000 0.506 51 G N 1.596 110.386 108.800 -0.016 0.000 2.217 51 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 51 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 51 G C 0.533 175.431 174.900 -0.004 0.000 0.990 51 G CA 0.438 45.531 45.100 -0.011 0.000 0.627 51 G HN 1.238 nan 8.290 nan 0.000 0.522 52 T N 1.061 115.618 114.554 0.006 0.000 2.916 52 T HA 0.461 4.811 4.350 0.000 0.000 0.303 52 T C 0.143 174.849 174.700 0.011 0.000 1.025 52 T CA 0.517 62.626 62.100 0.016 0.000 1.142 52 T CB 2.097 70.989 68.868 0.040 0.000 0.947 52 T HN 0.620 nan 8.240 nan 0.000 0.544 53 V N 4.946 124.864 119.914 0.007 0.000 2.531 53 V HA 0.465 4.585 4.120 0.000 0.000 0.301 53 V C -0.041 176.053 176.094 -0.000 0.000 1.034 53 V CA -0.906 61.394 62.300 -0.000 0.000 0.865 53 V CB 1.927 33.745 31.823 -0.008 0.000 0.995 53 V HN 0.736 nan 8.190 nan 0.000 0.424 54 R N 4.633 125.131 120.500 -0.003 0.000 2.387 54 R HA 0.647 4.987 4.340 0.000 0.000 0.314 54 R C -1.070 175.205 176.300 -0.041 0.000 0.958 54 R CA -0.601 55.489 56.100 -0.017 0.000 0.846 54 R CB 2.147 32.442 30.300 -0.008 0.000 1.147 54 R HN 0.607 nan 8.270 nan 0.000 0.447 55 I N 5.370 125.909 120.570 -0.051 0.000 2.291 55 I HA 0.288 4.458 4.170 0.000 0.000 0.290 55 I C -0.079 175.971 176.117 -0.112 0.000 1.050 55 I CA -0.299 60.961 61.300 -0.067 0.000 1.245 55 I CB 0.754 38.726 38.000 -0.047 0.000 1.405 55 I HN 0.392 nan 8.210 nan 0.000 0.478 56 I N 5.580 126.054 120.570 -0.160 0.000 2.412 56 I HA 0.395 4.565 4.170 0.000 0.000 0.296 56 I C -0.108 175.880 176.117 -0.214 0.000 0.987 56 I CA -0.228 60.899 61.300 -0.288 0.000 1.180 56 I CB 1.949 39.667 38.000 -0.470 0.000 1.340 56 I HN 0.442 nan 8.210 nan 0.000 0.455 57 T N 6.445 120.874 114.554 -0.208 0.000 2.841 57 T HA 0.578 4.928 4.350 0.000 0.000 0.285 57 T C -0.403 174.251 174.700 -0.076 0.000 0.991 57 T CA -0.513 61.523 62.100 -0.107 0.000 0.966 57 T CB 1.333 70.165 68.868 -0.061 0.000 0.962 57 T HN 0.100 nan 8.240 nan 0.000 0.438 58 L N 3.924 125.130 121.223 -0.028 0.000 2.400 58 L HA 0.574 4.914 4.340 0.000 0.000 0.264 58 L C -2.081 174.812 176.870 0.038 0.000 1.061 58 L CA -2.270 52.592 54.840 0.037 0.000 0.799 58 L CB -0.136 41.965 42.059 0.068 0.000 1.240 58 L HN 0.361 nan 8.230 nan 0.000 0.461 59 P HA 0.030 nan 4.420 nan 0.000 0.269 59 P C 0.260 177.578 177.300 0.031 0.000 1.217 59 P CA -0.076 63.049 63.100 0.041 0.000 0.783 59 P CB 0.450 32.178 31.700 0.047 0.000 0.898 60 E N 1.097 121.310 120.200 0.022 0.000 2.086 60 E HA -0.205 4.145 4.350 0.000 0.000 0.200 60 E C 2.041 178.650 176.600 0.015 0.000 1.012 60 E CA 1.812 58.221 56.400 0.015 0.000 0.812 60 E CB -0.672 29.035 29.700 0.012 0.000 0.743 60 E HN 0.676 nan 8.360 nan 0.000 0.453 61 G N 0.696 109.508 108.800 0.020 0.000 2.572 61 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 61 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 61 G C 0.584 175.497 174.900 0.022 0.000 1.133 61 G CA -0.069 45.041 45.100 0.018 0.000 0.791 61 G HN 0.073 nan 8.290 nan 0.000 0.538 62 S N 1.522 117.243 115.700 0.036 0.000 2.563 62 S HA 0.141 4.611 4.470 0.000 0.000 0.284 62 S C -1.109 173.504 174.600 0.022 0.000 1.331 62 S CA -0.624 57.610 58.200 0.056 0.000 1.047 62 S CB 1.343 64.594 63.200 0.084 0.000 0.859 62 S HN 0.050 nan 8.310 nan 0.000 0.514 63 P HA 0.038 nan 4.420 nan 0.000 0.215 63 P C -0.077 177.157 177.300 -0.109 0.000 1.153 63 P CA 1.058 64.082 63.100 -0.127 0.000 0.853 63 P CB 0.091 31.567 31.700 -0.372 0.000 0.788 64 I N -0.546 120.014 120.570 -0.016 0.000 2.362 64 I HA 0.134 4.304 4.170 0.000 0.000 0.289 64 I C 1.452 177.590 176.117 0.036 0.000 0.994 64 I CA -0.191 61.120 61.300 0.019 0.000 1.158 64 I CB 1.829 39.886 38.000 0.095 0.000 1.315 64 I HN -0.097 nan 8.210 nan 0.000 0.451 65 T N 0.364 114.923 114.554 0.007 0.000 3.040 65 T HA 0.089 4.439 4.350 0.000 0.000 0.252 65 T C 0.669 175.361 174.700 -0.013 0.000 1.064 65 T CA 0.459 62.561 62.100 0.004 0.000 1.110 65 T CB 0.184 69.050 68.868 -0.004 0.000 0.921 65 T HN 0.624 nan 8.240 nan 0.000 0.480 66 T N 0.755 115.297 114.554 -0.020 0.000 2.952 66 T HA 0.691 5.041 4.350 0.000 0.000 0.305 66 T C -0.751 173.927 174.700 -0.036 0.000 1.064 66 T CA -1.053 61.024 62.100 -0.038 0.000 1.008 66 T CB 1.918 70.766 68.868 -0.034 0.000 1.078 66 T HN 0.601 nan 8.240 nan 0.000 0.459 67 M N 0.560 120.126 119.600 -0.055 0.000 2.421 67 M HA 0.656 5.137 4.480 0.000 0.000 0.287 67 M C -1.711 174.556 176.300 -0.055 0.000 1.183 67 M CA -0.649 54.625 55.300 -0.043 0.000 0.916 67 M CB 2.425 35.009 32.600 -0.025 0.000 1.701 67 M HN 0.460 nan 8.290 nan 0.000 0.470 68 T N 2.629 117.161 114.554 -0.037 0.000 2.770 68 T HA 0.650 5.000 4.350 0.000 0.000 0.283 68 T C -0.777 173.909 174.700 -0.022 0.000 0.988 68 T CA -0.506 61.574 62.100 -0.034 0.000 0.957 68 T CB 1.528 70.379 68.868 -0.028 0.000 0.930 68 T HN 0.533 nan 8.240 nan 0.000 0.443 69 V N 4.105 124.009 119.914 -0.018 0.000 2.487 69 V HA 0.536 4.656 4.120 0.000 0.000 0.298 69 V C 0.090 176.183 176.094 -0.003 0.000 1.028 69 V CA -1.028 61.270 62.300 -0.003 0.000 0.860 69 V CB 1.777 33.612 31.823 0.020 0.000 0.991 69 V HN 0.720 nan 8.190 nan 0.000 0.427 70 R N 2.554 123.042 120.500 -0.020 0.000 2.346 70 R HA 0.512 4.853 4.340 0.000 0.000 0.311 70 R C -0.431 175.831 176.300 -0.064 0.000 0.983 70 R CA -0.347 55.734 56.100 -0.031 0.000 0.880 70 R CB 1.323 31.599 30.300 -0.040 0.000 1.100 70 R HN 0.736 nan 8.270 nan 0.000 0.453 71 T N 3.880 118.399 114.554 -0.058 0.000 2.761 71 T HA 0.075 4.425 4.350 0.000 0.000 0.296 71 T C 0.257 174.862 174.700 -0.158 0.000 0.934 71 T CA -0.366 61.641 62.100 -0.154 0.000 1.091 71 T CB 0.929 69.764 68.868 -0.054 0.000 0.896 71 T HN 0.557 nan 8.240 nan 0.000 0.515 72 D N 1.709 121.972 120.400 -0.228 0.000 2.277 72 D HA 0.297 4.937 4.640 0.000 0.000 0.209 72 D C 0.649 176.876 176.300 -0.122 0.000 0.970 72 D CA 0.357 54.268 54.000 -0.149 0.000 0.874 72 D CB 0.518 41.230 40.800 -0.146 0.000 0.982 72 D HN 0.636 nan 8.370 nan 0.000 0.504 73 A N 0.348 123.060 122.820 -0.180 0.000 2.565 73 A HA 0.503 4.823 4.320 0.000 0.000 0.298 73 A C -1.416 176.129 177.584 -0.065 0.000 1.062 73 A CA -0.610 51.377 52.037 -0.083 0.000 0.723 73 A CB 1.356 20.337 19.000 -0.032 0.000 1.282 73 A HN -0.107 nan 8.150 nan 0.000 0.400 74 V N 2.046 121.999 119.914 0.065 0.000 2.656 74 V HA 0.660 4.780 4.120 0.000 0.000 0.307 74 V C -0.531 175.673 176.094 0.184 0.000 1.051 74 V CA -0.850 61.583 62.300 0.221 0.000 0.893 74 V CB 2.144 34.137 31.823 0.283 0.000 0.999 74 V HN 0.841 nan 8.190 nan 0.000 0.426 75 N N 2.704 121.536 118.700 0.220 0.000 2.617 75 N HA 0.337 5.077 4.740 0.000 0.000 0.263 75 N C 0.516 176.058 175.510 0.053 0.000 1.074 75 N CA -0.447 52.667 53.050 0.107 0.000 0.841 75 N CB 1.815 40.328 38.487 0.043 0.000 1.221 75 N HN 0.639 nan 8.380 nan 0.000 0.529 76 K N 1.166 121.627 120.400 0.102 0.000 2.148 76 K HA -0.081 4.240 4.320 0.000 0.000 0.204 76 K C 1.264 177.815 176.600 -0.082 0.000 1.050 76 K CA 0.953 57.293 56.287 0.089 0.000 0.942 76 K CB 0.443 33.031 32.500 0.147 0.000 0.724 76 K HN 0.551 nan 8.250 nan 0.000 0.446 77 E N 0.305 120.469 120.200 -0.061 0.000 2.107 77 E HA -0.086 4.264 4.350 0.000 0.000 0.191 77 E C 1.515 178.037 176.600 -0.130 0.000 0.982 77 E CA 0.796 57.151 56.400 -0.075 0.000 0.809 77 E CB 0.124 29.803 29.700 -0.035 0.000 0.756 77 E HN 0.309 nan 8.360 nan 0.000 0.459 78 A N 0.356 123.086 122.820 -0.150 0.000 2.275 78 A HA 0.166 4.487 4.320 0.000 0.000 0.212 78 A C 0.936 178.355 177.584 -0.275 0.000 1.201 78 A CA -0.102 51.842 52.037 -0.154 0.000 0.843 78 A CB -0.147 18.804 19.000 -0.082 0.000 0.873 78 A HN 0.369 nan 8.150 nan 0.000 0.492 79 L N 0.137 121.013 121.223 -0.578 0.000 3.634 79 L HA -0.201 4.139 4.340 0.000 0.000 0.423 79 L C 0.252 176.805 176.870 -0.527 0.000 1.253 79 L CA 0.297 54.429 54.840 -1.180 0.000 0.885 79 L CB -2.782 38.860 42.059 -0.696 0.000 1.789 79 L HN 0.585 nan 8.230 nan 0.000 0.904 80 S N -1.067 114.532 115.700 -0.168 0.000 2.532 80 S HA 0.794 5.264 4.470 0.000 0.000 0.301 80 S C -1.017 173.851 174.600 0.447 0.000 1.083 80 S CA -0.741 57.571 58.200 0.187 0.000 1.025 80 S CB 2.976 66.236 63.200 0.100 0.000 1.056 80 S HN 0.260 nan 8.310 nan 0.000 0.494 81 Y N 0.871 121.328 120.300 0.263 0.000 2.396 81 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 81 Y C -1.886 174.075 175.900 0.102 0.000 1.034 81 Y CA -0.685 57.531 58.100 0.194 0.000 1.057 81 Y CB 1.740 40.301 38.460 0.168 0.000 1.220 81 Y HN 0.799 nan 8.280 nan 0.000 0.440 82 D N 4.024 124.201 120.400 -0.371 0.000 2.505 82 D HA 0.559 5.199 4.640 0.000 0.000 0.249 82 D C -1.109 174.846 176.300 -0.575 0.000 1.082 82 D CA -0.175 53.605 54.000 -0.366 0.000 0.839 82 D CB 2.075 42.764 40.800 -0.185 0.000 1.317 82 D HN 0.537 nan 8.370 nan 0.000 0.497 83 S N 0.211 115.655 115.700 -0.426 0.000 2.570 83 S HA 0.730 5.200 4.470 0.000 0.000 0.270 83 S C -0.855 173.629 174.600 -0.194 0.000 1.149 83 S CA -0.712 57.306 58.200 -0.303 0.000 0.837 83 S CB 2.113 65.195 63.200 -0.198 0.000 1.124 83 S HN 0.184 nan 8.310 nan 0.000 0.465 84 T N 1.538 116.017 114.554 -0.125 0.000 2.848 84 T HA 0.535 4.886 4.350 0.000 0.000 0.285 84 T C -0.636 174.039 174.700 -0.041 0.000 0.995 84 T CA -0.585 61.465 62.100 -0.083 0.000 0.970 84 T CB 1.473 70.298 68.868 -0.071 0.000 0.976 84 T HN 0.657 nan 8.240 nan 0.000 0.441 85 V N 5.018 124.919 119.914 -0.023 0.000 2.455 85 V HA 0.273 4.393 4.120 0.000 0.000 0.273 85 V C 1.217 177.309 176.094 -0.003 0.000 1.045 85 V CA -0.095 62.202 62.300 -0.005 0.000 0.976 85 V CB 0.198 32.029 31.823 0.012 0.000 0.993 85 V HN 0.934 nan 8.190 nan 0.000 0.475 86 I N -0.342 120.223 120.570 -0.010 0.000 4.227 86 I HA 0.597 4.767 4.170 0.000 0.000 0.334 86 I C 0.165 176.275 176.117 -0.012 0.000 1.341 86 I CA 0.211 61.505 61.300 -0.011 0.000 1.123 86 I CB 0.926 38.915 38.000 -0.017 0.000 1.097 86 I HN 0.545 nan 8.210 nan 0.000 0.399 87 D N 0.168 120.559 120.400 -0.015 0.000 2.653 87 D HA 0.658 5.298 4.640 0.000 0.000 0.258 87 D C -0.538 175.749 176.300 -0.021 0.000 1.252 87 D CA 0.798 54.787 54.000 -0.018 0.000 0.777 87 D CB 2.251 43.041 40.800 -0.018 0.000 1.339 87 D HN 0.426 nan 8.370 nan 0.000 0.422 88 G N 0.886 109.672 108.800 -0.024 0.000 2.440 88 G HA2 0.081 4.041 3.960 0.000 0.000 0.684 88 G HA3 0.081 4.041 3.960 0.000 0.000 0.684 88 G C 0.162 175.044 174.900 -0.029 0.000 1.309 88 G CA 0.301 45.385 45.100 -0.026 0.000 0.931 88 G HN 0.568 nan 8.290 nan 0.000 0.612 89 D N -0.480 119.904 120.400 -0.028 0.000 2.348 89 D HA -0.051 4.589 4.640 0.000 0.000 0.216 89 D C 2.154 178.427 176.300 -0.044 0.000 0.970 89 D CA 0.861 54.840 54.000 -0.034 0.000 0.889 89 D CB 0.087 40.870 40.800 -0.029 0.000 0.912 89 D HN 0.634 nan 8.370 nan 0.000 0.524 90 I N 0.020 120.572 120.570 -0.030 0.000 2.423 90 I HA -0.210 3.961 4.170 0.000 0.000 0.254 90 I C 1.621 177.703 176.117 -0.059 0.000 1.151 90 I CA 0.962 62.250 61.300 -0.020 0.000 1.421 90 I CB 0.091 38.101 38.000 0.017 0.000 1.079 90 I HN 0.014 nan 8.210 nan 0.000 0.431 91 L N 0.777 121.952 121.223 -0.080 0.000 2.610 91 L HA 0.041 4.382 4.340 0.000 0.000 0.232 91 L C 1.177 177.882 176.870 -0.274 0.000 1.149 91 L CA -0.128 54.624 54.840 -0.148 0.000 0.872 91 L CB -0.589 41.410 42.059 -0.100 0.000 0.992 91 L HN 0.307 nan 8.230 nan 0.000 0.447 92 L N -1.062 120.045 121.223 -0.193 0.000 7.212 92 L HA -0.323 4.017 4.340 0.000 0.000 0.055 92 L C 1.511 178.323 176.870 -0.097 0.000 1.466 92 L CA 0.867 55.611 54.840 -0.160 0.000 1.613 92 L CB -1.631 40.282 42.059 -0.244 0.000 2.769 92 L HN 0.226 nan 8.230 nan 0.000 1.110 93 G N -1.261 107.572 108.800 0.054 0.000 2.777 93 G HA2 0.225 4.185 3.960 0.000 0.000 0.211 93 G HA3 0.225 4.185 3.960 0.000 0.000 0.211 93 G C 0.621 175.627 174.900 0.175 0.000 1.149 93 G CA 0.979 46.167 45.100 0.146 0.000 0.785 93 G HN 0.710 nan 8.290 nan 0.000 0.536 94 F N -1.859 118.095 119.950 0.008 0.000 3.021 94 F HA 0.502 5.030 4.527 0.001 0.000 0.376 94 F C 0.066 175.887 175.800 0.035 0.000 1.075 94 F CA -1.343 56.667 58.000 0.016 0.000 1.073 94 F CB 0.168 39.171 39.000 0.005 0.000 1.243 94 F HN -0.199 nan 8.300 nan 0.000 0.540 95 I N 2.749 123.053 120.570 -0.442 0.000 2.396 95 I HA 0.140 4.310 4.170 0.000 0.000 0.289 95 I C 0.881 176.979 176.117 -0.031 0.000 1.056 95 I CA 0.114 61.295 61.300 -0.200 0.000 1.365 95 I CB 1.304 39.154 38.000 -0.250 0.000 1.407 95 I HN 0.252 nan 8.210 nan 0.000 0.509 96 E N 3.534 123.772 120.200 0.063 0.000 2.046 96 E HA -0.077 4.273 4.350 0.000 0.000 0.190 96 E C 0.284 176.917 176.600 0.056 0.000 0.982 96 E CA 0.949 57.386 56.400 0.062 0.000 0.800 96 E CB 0.199 29.949 29.700 0.082 0.000 0.756 96 E HN 0.769 nan 8.360 nan 0.000 0.449 97 S N -0.584 115.182 115.700 0.110 0.000 2.552 97 S HA 0.450 4.921 4.470 0.000 0.000 0.272 97 S C -1.041 173.643 174.600 0.141 0.000 1.150 97 S CA -0.959 57.301 58.200 0.099 0.000 0.849 97 S CB 0.962 64.203 63.200 0.068 0.000 1.113 97 S HN 0.098 nan 8.310 nan 0.000 0.458 98 I N 1.820 122.429 120.570 0.065 0.000 2.371 98 I HA 0.369 4.539 4.170 0.000 0.000 0.282 98 I C 0.221 176.294 176.117 -0.074 0.000 1.031 98 I CA -0.278 61.004 61.300 -0.030 0.000 1.180 98 I CB 1.231 39.219 38.000 -0.019 0.000 1.336 98 I HN 0.760 nan 8.210 nan 0.000 0.467 99 E N 6.002 126.158 120.200 -0.075 0.000 2.229 99 E HA 0.298 4.648 4.350 0.000 0.000 0.283 99 E C -0.573 175.905 176.600 -0.204 0.000 1.030 99 E CA -0.287 56.059 56.400 -0.090 0.000 0.836 99 E CB 1.091 30.839 29.700 0.080 0.000 1.068 99 E HN 0.637 nan 8.360 nan 0.000 0.401 100 T N 1.792 116.169 114.554 -0.294 0.000 2.893 100 T HA 0.415 4.765 4.350 0.000 0.000 0.291 100 T C -0.754 173.679 174.700 -0.444 0.000 1.028 100 T CA -0.896 61.057 62.100 -0.245 0.000 0.995 100 T CB 1.394 70.198 68.868 -0.107 0.000 1.051 100 T HN 0.451 nan 8.240 nan 0.000 0.470 101 H N 2.489 121.554 119.070 -0.008 0.000 2.840 101 H HA 0.459 5.015 4.556 0.000 0.000 0.340 101 H C -1.047 174.313 175.328 0.053 0.000 1.004 101 H CA -0.607 55.449 56.048 0.014 0.000 1.288 101 H CB 1.925 31.686 29.762 -0.002 0.000 1.607 101 H HN 0.638 nan 8.280 nan 0.000 0.522 102 M N 3.518 123.240 119.600 0.204 0.000 2.465 102 M HA 0.488 4.968 4.480 0.000 0.000 0.316 102 M C -1.553 174.874 176.300 0.211 0.000 1.121 102 M CA -0.978 54.444 55.300 0.203 0.000 0.934 102 M CB 2.299 35.050 32.600 0.250 0.000 1.692 102 M HN 0.386 nan 8.290 nan 0.000 0.444 103 V N 4.949 124.959 119.914 0.160 0.000 2.841 103 V HA 0.665 4.785 4.120 0.000 0.000 0.310 103 V C -1.570 174.599 176.094 0.124 0.000 1.090 103 V CA -0.500 61.877 62.300 0.128 0.000 0.930 103 V CB 2.537 34.401 31.823 0.067 0.000 1.014 103 V HN 0.672 nan 8.190 nan 0.000 0.425 104 V N 6.890 126.873 119.914 0.114 0.000 2.334 104 V HA 0.525 4.645 4.120 0.000 0.000 0.281 104 V C -0.033 176.088 176.094 0.045 0.000 1.016 104 V CA -0.419 61.952 62.300 0.118 0.000 0.832 104 V CB 1.401 33.343 31.823 0.198 0.000 0.999 104 V HN 0.883 nan 8.190 nan 0.000 0.439 105 V N 4.884 124.823 119.914 0.042 0.000 2.547 105 V HA 0.781 4.902 4.120 0.000 0.000 0.299 105 V C -2.416 173.692 176.094 0.023 0.000 1.040 105 V CA -2.292 60.018 62.300 0.017 0.000 0.913 105 V CB 1.965 33.794 31.823 0.009 0.000 0.992 105 V HN 0.663 nan 8.190 nan 0.000 0.449 106 P HA 0.380 nan 4.420 nan 0.000 0.274 106 P C -0.372 176.936 177.300 0.013 0.000 1.237 106 P CA 0.085 63.194 63.100 0.016 0.000 0.793 106 P CB 1.003 32.707 31.700 0.007 0.000 0.977 107 T N 0.515 115.078 114.554 0.016 0.000 2.908 107 T HA 0.415 4.766 4.350 0.000 0.000 0.290 107 T C 1.447 176.153 174.700 0.010 0.000 1.034 107 T CA -0.062 62.045 62.100 0.012 0.000 1.010 107 T CB 1.604 70.481 68.868 0.015 0.000 1.068 107 T HN 0.338 nan 8.240 nan 0.000 0.481 108 A N 1.646 124.470 122.820 0.006 0.000 1.997 108 A HA -0.163 4.157 4.320 0.000 0.000 0.221 108 A C 1.749 179.337 177.584 0.006 0.000 1.172 108 A CA 2.266 54.306 52.037 0.005 0.000 0.645 108 A CB -0.674 18.328 19.000 0.003 0.000 0.813 108 A HN 0.906 nan 8.150 nan 0.000 0.454 109 D N -2.264 118.141 120.400 0.008 0.000 2.363 109 D HA 0.273 4.914 4.640 0.000 0.000 0.226 109 D C 1.168 177.475 176.300 0.011 0.000 1.020 109 D CA 0.990 54.995 54.000 0.009 0.000 0.892 109 D CB -0.667 40.139 40.800 0.010 0.000 0.900 109 D HN 0.876 nan 8.370 nan 0.000 0.531 110 G N -1.200 107.608 108.800 0.012 0.000 2.175 110 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 110 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 110 G C 0.655 175.567 174.900 0.021 0.000 0.982 110 G CA 0.148 45.256 45.100 0.014 0.000 0.641 110 G HN 0.809 nan 8.290 nan 0.000 0.527 111 G N -0.405 108.411 108.800 0.026 0.000 2.630 111 G HA2 0.861 4.821 3.960 0.000 0.000 0.223 111 G HA3 0.861 4.821 3.960 0.000 0.000 0.223 111 G C 0.237 175.164 174.900 0.045 0.000 1.434 111 G CA 0.804 45.927 45.100 0.039 0.000 1.057 111 G HN 1.825 nan 8.290 nan 0.000 0.570 112 S N -1.977 113.759 115.700 0.061 0.000 2.565 112 S HA 0.640 5.110 4.470 0.000 0.000 0.269 112 S C -1.274 173.365 174.600 0.065 0.000 1.153 112 S CA -0.780 57.461 58.200 0.069 0.000 0.835 112 S CB 1.563 64.823 63.200 0.100 0.000 1.122 112 S HN 0.536 nan 8.310 nan 0.000 0.462 113 I N 1.442 122.042 120.570 0.050 0.000 2.436 113 I HA 0.395 4.565 4.170 0.000 0.000 0.289 113 I C -0.579 175.561 176.117 0.038 0.000 1.010 113 I CA -0.443 60.870 61.300 0.022 0.000 1.098 113 I CB 2.343 40.344 38.000 0.001 0.000 1.266 113 I HN 0.661 nan 8.210 nan 0.000 0.434 114 T N 6.066 120.627 114.554 0.013 0.000 2.753 114 T HA 0.231 4.581 4.350 0.000 0.000 0.297 114 T C -0.213 174.485 174.700 -0.003 0.000 0.981 114 T CA -0.467 61.665 62.100 0.054 0.000 0.956 114 T CB 0.522 69.467 68.868 0.128 0.000 0.936 114 T HN 0.425 nan 8.240 nan 0.000 0.463 115 K N 2.847 123.264 120.400 0.028 0.000 2.185 115 K HA 0.529 4.849 4.320 0.000 0.000 0.269 115 K C -0.797 175.826 176.600 0.039 0.000 0.987 115 K CA -0.440 55.852 56.287 0.009 0.000 0.865 115 K CB 0.827 33.329 32.500 0.004 0.000 1.090 115 K HN 0.441 nan 8.250 nan 0.000 0.450 116 T N 2.442 117.008 114.554 0.019 0.000 2.848 116 T HA 0.269 4.620 4.350 0.000 0.000 0.285 116 T C -1.032 173.677 174.700 0.015 0.000 0.995 116 T CA -0.607 61.520 62.100 0.045 0.000 0.970 116 T CB 1.721 70.623 68.868 0.055 0.000 0.976 116 T HN 0.488 nan 8.240 nan 0.000 0.441 117 T N 2.760 117.339 114.554 0.040 0.000 2.779 117 T HA 0.700 5.050 4.350 0.000 0.000 0.280 117 T C -0.288 174.417 174.700 0.008 0.000 0.987 117 T CA -0.559 61.552 62.100 0.017 0.000 0.966 117 T CB 1.176 70.063 68.868 0.032 0.000 0.933 117 T HN 0.765 nan 8.240 nan 0.000 0.442 118 A N 3.869 126.647 122.820 -0.070 0.000 2.330 118 A HA 0.841 5.161 4.320 0.000 0.000 0.327 118 A C -0.575 176.761 177.584 -0.414 0.000 1.155 118 A CA -0.731 51.147 52.037 -0.265 0.000 0.803 118 A CB 0.494 19.284 19.000 -0.350 0.000 1.208 118 A HN 0.866 nan 8.150 nan 0.000 0.477 119 I N 2.113 122.403 120.570 -0.466 0.000 2.410 119 I HA 0.317 4.487 4.170 0.000 0.000 0.286 119 I C -1.360 174.402 176.117 -0.591 0.000 1.009 119 I CA -0.191 60.852 61.300 -0.428 0.000 1.111 119 I CB 1.520 39.382 38.000 -0.231 0.000 1.262 119 I HN 0.562 nan 8.210 nan 0.000 0.443 120 F N 4.476 124.316 119.950 -0.182 0.000 2.371 120 F HA 0.335 4.863 4.527 0.001 0.000 0.363 120 F C 0.645 176.325 175.800 -0.199 0.000 1.122 120 F CA -0.534 57.386 58.000 -0.134 0.000 1.129 120 F CB 0.343 39.322 39.000 -0.036 0.000 1.173 120 F HN 0.374 nan 8.300 nan 0.000 0.489 121 H N 2.215 121.384 119.070 0.165 0.000 2.652 121 H HA 0.296 4.853 4.556 0.001 0.000 0.298 121 H C 0.275 175.680 175.328 0.129 0.000 1.076 121 H CA -0.207 55.913 56.048 0.120 0.000 1.360 121 H CB 1.196 30.998 29.762 0.066 0.000 1.421 121 H HN 0.621 nan 8.280 nan 0.000 0.464 122 T N 0.522 115.219 114.554 0.238 0.000 2.924 122 T HA 0.385 4.736 4.350 0.000 0.000 0.291 122 T C -0.027 174.785 174.700 0.187 0.000 1.045 122 T CA -1.271 60.968 62.100 0.232 0.000 1.015 122 T CB 2.102 71.145 68.868 0.292 0.000 1.103 122 T HN 0.340 nan 8.240 nan 0.000 0.496 123 K N 1.851 122.362 120.400 0.184 0.000 2.379 123 K HA 0.470 4.790 4.320 0.000 0.000 0.284 123 K C 1.248 177.905 176.600 0.095 0.000 1.044 123 K CA 0.412 56.774 56.287 0.124 0.000 0.974 123 K CB 0.361 32.930 32.500 0.115 0.000 0.962 123 K HN 1.099 nan 8.250 nan 0.000 0.474 124 G N 3.589 112.431 108.800 0.069 0.000 2.547 124 G HA2 -0.298 3.662 3.960 0.000 0.000 0.271 124 G HA3 -0.298 3.662 3.960 0.000 0.000 0.271 124 G C -0.087 174.840 174.900 0.045 0.000 1.209 124 G CA 0.068 45.195 45.100 0.044 0.000 0.959 124 G HN 0.701 nan 8.290 nan 0.000 0.563 125 D N 1.897 122.308 120.400 0.019 0.000 2.336 125 D HA 0.478 5.118 4.640 0.000 0.000 0.228 125 D C 1.272 177.570 176.300 -0.004 0.000 1.120 125 D CA 0.832 54.840 54.000 0.013 0.000 0.839 125 D CB -0.179 40.620 40.800 -0.001 0.000 0.932 125 D HN 0.873 nan 8.370 nan 0.000 0.509 126 A N 0.504 123.321 122.820 -0.006 0.000 2.488 126 A HA 0.286 4.606 4.320 0.000 0.000 0.249 126 A C 0.337 177.927 177.584 0.010 0.000 1.083 126 A CA -0.062 51.926 52.037 -0.082 0.000 0.768 126 A CB 0.496 19.403 19.000 -0.155 0.000 1.017 126 A HN 0.027 nan 8.150 nan 0.000 0.496 127 V N 3.950 123.834 119.914 -0.049 0.000 2.483 127 V HA 0.255 4.375 4.120 0.000 0.000 0.295 127 V C 0.168 176.295 176.094 0.054 0.000 1.035 127 V CA -0.607 61.699 62.300 0.009 0.000 0.896 127 V CB 1.714 33.521 31.823 -0.026 0.000 0.986 127 V HN 0.629 nan 8.190 nan 0.000 0.447 128 V N 7.444 127.375 119.914 0.029 0.000 2.470 128 V HA 0.208 4.328 4.120 0.000 0.000 0.276 128 V C -2.032 173.991 176.094 -0.120 0.000 1.040 128 V CA -1.348 60.919 62.300 -0.055 0.000 1.008 128 V CB 0.826 32.353 31.823 -0.495 0.000 0.990 128 V HN 0.776 nan 8.190 nan 0.000 0.477 129 P HA 0.121 nan 4.420 nan 0.000 0.271 129 P C 0.742 177.985 177.300 -0.095 0.000 1.218 129 P CA -0.220 62.843 63.100 -0.061 0.000 0.780 129 P CB 0.876 32.559 31.700 -0.028 0.000 0.901 130 E N 2.204 122.359 120.200 -0.074 0.000 2.118 130 E HA -0.257 4.093 4.350 0.000 0.000 0.195 130 E C 1.654 178.220 176.600 -0.056 0.000 0.992 130 E CA 1.923 58.278 56.400 -0.075 0.000 0.804 130 E CB -0.406 29.270 29.700 -0.041 0.000 0.741 130 E HN 0.650 nan 8.360 nan 0.000 0.458 131 E N -0.346 119.835 120.200 -0.031 0.000 2.110 131 E HA -0.235 4.116 4.350 0.000 0.000 0.193 131 E C 1.592 178.204 176.600 0.021 0.000 0.988 131 E CA 1.669 58.069 56.400 -0.000 0.000 0.804 131 E CB -0.402 29.296 29.700 -0.002 0.000 0.745 131 E HN 0.247 nan 8.360 nan 0.000 0.458 132 N N 0.577 119.266 118.700 -0.018 0.000 2.270 132 N HA -0.017 4.724 4.740 0.000 0.000 0.181 132 N C 1.763 177.297 175.510 0.039 0.000 1.016 132 N CA 1.354 54.404 53.050 0.001 0.000 0.870 132 N CB -0.062 38.388 38.487 -0.061 0.000 0.979 132 N HN 0.234 nan 8.380 nan 0.000 0.431 133 I N 0.790 121.320 120.570 -0.066 0.000 2.286 133 I HA -0.193 3.977 4.170 0.000 0.000 0.245 133 I C 1.904 177.985 176.117 -0.059 0.000 1.104 133 I CA 1.039 62.275 61.300 -0.107 0.000 1.397 133 I CB -0.103 37.712 38.000 -0.310 0.000 1.072 133 I HN 0.073 nan 8.210 nan 0.000 0.417 134 K N 0.349 120.730 120.400 -0.031 0.000 2.057 134 K HA -0.209 4.111 4.320 0.000 0.000 0.207 134 K C 2.101 178.742 176.600 0.068 0.000 1.049 134 K CA 1.614 57.911 56.287 0.018 0.000 0.931 134 K CB -0.310 32.208 32.500 0.030 0.000 0.714 134 K HN 0.147 nan 8.250 nan 0.000 0.440 135 F N 1.708 121.649 119.950 -0.015 0.000 2.069 135 F HA -0.263 4.265 4.527 0.000 0.000 0.298 135 F C 2.212 178.025 175.800 0.022 0.000 1.113 135 F CA 1.618 59.621 58.000 0.004 0.000 1.214 135 F CB -0.466 38.533 39.000 -0.001 0.000 0.978 135 F HN -0.006 nan 8.300 nan 0.000 0.474 136 A N 0.087 122.987 122.820 0.132 0.000 1.883 136 A HA -0.240 4.081 4.320 0.000 0.000 0.217 136 A C 1.981 179.554 177.584 -0.019 0.000 1.186 136 A CA 2.154 54.228 52.037 0.061 0.000 0.624 136 A CB -1.152 17.948 19.000 0.166 0.000 0.822 136 A HN 0.483 nan 8.150 nan 0.000 0.444 137 D N -0.045 120.365 120.400 0.016 0.000 2.117 137 D HA -0.061 4.580 4.640 0.000 0.000 0.197 137 D C 2.250 178.526 176.300 -0.041 0.000 0.987 137 D CA 1.583 55.599 54.000 0.026 0.000 0.829 137 D CB -0.484 40.363 40.800 0.078 0.000 0.961 137 D HN 0.434 nan 8.370 nan 0.000 0.460 138 A N 0.532 123.293 122.820 -0.099 0.000 1.877 138 A HA -0.242 4.078 4.320 0.000 0.000 0.216 138 A C 2.168 179.652 177.584 -0.167 0.000 1.186 138 A CA 1.955 53.914 52.037 -0.130 0.000 0.620 138 A CB -0.719 18.185 19.000 -0.161 0.000 0.822 138 A HN 0.255 nan 8.150 nan 0.000 0.443 139 Q N -0.514 119.117 119.800 -0.282 0.000 2.123 139 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 139 Q C 1.761 177.710 176.000 -0.086 0.000 0.966 139 Q CA 1.453 57.109 55.803 -0.245 0.000 0.845 139 Q CB -0.093 28.400 28.738 -0.408 0.000 0.907 139 Q HN 0.636 nan 8.270 nan 0.000 0.439 140 N N -0.538 118.135 118.700 -0.044 0.000 2.188 140 N HA -0.100 4.640 4.740 0.000 0.000 0.184 140 N C 1.576 177.119 175.510 0.055 0.000 1.018 140 N CA 1.759 54.826 53.050 0.028 0.000 0.858 140 N CB -0.262 38.253 38.487 0.047 0.000 0.989 140 N HN 0.253 nan 8.380 nan 0.000 0.426 141 T N 1.059 115.619 114.554 0.011 0.000 2.777 141 T HA 0.005 4.355 4.350 0.000 0.000 0.266 141 T C 2.025 176.767 174.700 0.069 0.000 1.040 141 T CA 1.141 63.252 62.100 0.018 0.000 1.141 141 T CB -0.259 68.588 68.868 -0.035 0.000 0.868 141 T HN 0.294 nan 8.240 nan 0.000 0.444 142 A N 1.498 124.329 122.820 0.018 0.000 1.883 142 A HA -0.073 4.247 4.320 0.000 0.000 0.217 142 A C 2.240 179.843 177.584 0.030 0.000 1.186 142 A CA 1.449 53.494 52.037 0.013 0.000 0.624 142 A CB -0.892 18.091 19.000 -0.029 0.000 0.822 142 A HN 0.393 nan 8.150 nan 0.000 0.444 143 L N -1.659 119.581 121.223 0.027 0.000 2.056 143 L HA -0.037 4.303 4.340 0.000 0.000 0.207 143 L C 2.208 179.099 176.870 0.034 0.000 1.078 143 L CA 2.079 56.919 54.840 0.000 0.000 0.749 143 L CB -0.847 41.205 42.059 -0.012 0.000 0.901 143 L HN 0.456 nan 8.230 nan 0.000 0.433 144 F N 0.363 120.287 119.950 -0.044 0.000 2.065 144 F HA -0.295 4.232 4.527 0.000 0.000 0.298 144 F C 2.254 178.040 175.800 -0.023 0.000 1.112 144 F CA 1.860 59.841 58.000 -0.032 0.000 1.212 144 F CB -0.120 38.871 39.000 -0.016 0.000 0.975 144 F HN -0.009 nan 8.300 nan 0.000 0.476 145 K N 0.498 121.063 120.400 0.274 0.000 2.217 145 K HA 0.020 4.340 4.320 0.000 0.000 0.202 145 K C 2.229 178.853 176.600 0.040 0.000 1.051 145 K CA 0.978 57.372 56.287 0.178 0.000 0.952 145 K CB -0.917 31.681 32.500 0.162 0.000 0.736 145 K HN 0.389 nan 8.250 nan 0.000 0.453 146 A N 1.372 124.196 122.820 0.007 0.000 1.902 146 A HA -0.117 4.203 4.320 0.000 0.000 0.217 146 A C 2.251 179.810 177.584 -0.041 0.000 1.181 146 A CA 1.195 53.219 52.037 -0.022 0.000 0.623 146 A CB -0.508 18.463 19.000 -0.047 0.000 0.818 146 A HN 0.184 nan 8.150 nan 0.000 0.443 147 I N -0.836 119.670 120.570 -0.106 0.000 2.252 147 I HA -0.223 3.947 4.170 0.000 0.000 0.245 147 I C 2.537 178.588 176.117 -0.111 0.000 1.102 147 I CA 1.510 62.727 61.300 -0.138 0.000 1.385 147 I CB -0.309 37.539 38.000 -0.255 0.000 1.064 147 I HN 0.486 nan 8.210 nan 0.000 0.414 148 E N 1.227 121.308 120.200 -0.198 0.000 2.070 148 E HA -0.302 4.048 4.350 0.000 0.000 0.197 148 E C 2.279 178.859 176.600 -0.033 0.000 1.004 148 E CA 1.583 57.904 56.400 -0.131 0.000 0.805 148 E CB -0.043 29.617 29.700 -0.067 0.000 0.744 148 E HN 0.510 nan 8.360 nan 0.000 0.451 149 A N 0.311 123.129 122.820 -0.003 0.000 1.908 149 A HA -0.228 4.092 4.320 0.000 0.000 0.218 149 A C 2.044 179.638 177.584 0.016 0.000 1.181 149 A CA 1.656 53.699 52.037 0.010 0.000 0.627 149 A CB -0.973 18.039 19.000 0.020 0.000 0.818 149 A HN 0.600 nan 8.150 nan 0.000 0.445 150 Y N 0.454 120.709 120.300 -0.075 0.000 2.181 150 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 150 Y C 1.918 177.777 175.900 -0.068 0.000 1.146 150 Y CA 1.829 59.886 58.100 -0.071 0.000 1.164 150 Y CB -0.234 38.174 38.460 -0.086 0.000 0.982 150 Y HN 0.213 nan 8.280 nan 0.000 0.515 151 L N -0.281 120.930 121.223 -0.019 0.000 2.083 151 L HA -0.219 4.122 4.340 0.000 0.000 0.209 151 L C 2.362 179.155 176.870 -0.128 0.000 1.083 151 L CA 1.373 56.161 54.840 -0.086 0.000 0.752 151 L CB -0.520 41.525 42.059 -0.024 0.000 0.899 151 L HN 0.283 nan 8.230 nan 0.000 0.433 152 I N -0.142 120.372 120.570 -0.093 0.000 2.394 152 I HA -0.237 3.933 4.170 0.000 0.000 0.251 152 I C 2.509 178.562 176.117 -0.107 0.000 1.136 152 I CA 1.135 62.389 61.300 -0.077 0.000 1.425 152 I CB -0.267 37.707 38.000 -0.043 0.000 1.079 152 I HN 0.193 nan 8.210 nan 0.000 0.425 153 A N -0.352 122.371 122.820 -0.161 0.000 2.147 153 A HA 0.128 4.448 4.320 0.000 0.000 0.211 153 A C 0.933 178.374 177.584 -0.238 0.000 1.160 153 A CA 0.373 52.305 52.037 -0.174 0.000 0.781 153 A CB -0.075 18.829 19.000 -0.160 0.000 0.842 153 A HN 0.323 nan 8.150 nan 0.000 0.475 154 N N 0.000 118.492 118.700 -0.346 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 52.844 53.050 -0.343 0.000 0.885 154 N CB 0.000 38.110 38.487 -0.628 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667