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 1yqf_1_F DATA FIRST_RESID 14 DATA SEQUENCE ASDAALADAT RRELEEEMGR SDKPEQPTPP AGWQVVRKPG TCTFDLTKSF DATA SEQUENCE EGEDLVVRYS TNQDSDKANS HNIFVYITQK NGQTMQADLS IEEGELVLNN DATA SEQUENCE IRFYDEAALA KDTGAEAEAK RNELYTGPLV HELDYDLLNC VMTYLEKRGV DATA SEQUENCE DEKLGEFVVL YSFWAEQQDY EAWLTTMNKF AS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.583 177.584 -0.002 0.000 1.274 14 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 14 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 15 S N 0.965 116.666 115.700 0.001 0.000 2.650 15 S HA 0.039 4.508 4.470 -0.001 0.000 0.219 15 S C 0.484 175.086 174.600 0.005 0.000 0.960 15 S CA 1.041 59.243 58.200 0.004 0.000 0.925 15 S CB -0.483 62.720 63.200 0.006 0.000 0.775 15 S HN 0.468 nan 8.310 nan 0.000 0.525 16 D N 2.451 122.853 120.400 0.002 0.000 2.183 16 D HA 0.015 4.655 4.640 -0.001 0.000 0.203 16 D C 2.148 178.449 176.300 0.000 0.000 0.969 16 D CA 1.221 55.223 54.000 0.003 0.000 0.842 16 D CB -0.457 40.342 40.800 -0.002 0.000 0.957 16 D HN 0.620 nan 8.370 nan 0.000 0.484 17 A N 1.448 124.267 122.820 -0.002 0.000 1.972 17 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 17 A C 2.364 179.948 177.584 -0.000 0.000 1.169 17 A CA 1.935 53.971 52.037 -0.002 0.000 0.635 17 A CB -0.509 18.489 19.000 -0.003 0.000 0.810 17 A HN 0.251 nan 8.150 nan 0.000 0.446 18 A N -0.608 122.214 122.820 0.002 0.000 1.898 18 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 18 A C 2.095 179.682 177.584 0.006 0.000 1.181 18 A CA 1.637 53.678 52.037 0.005 0.000 0.620 18 A CB -0.542 18.462 19.000 0.007 0.000 0.819 18 A HN 0.661 nan 8.150 nan 0.000 0.442 19 L N -0.271 120.954 121.223 0.005 0.000 2.093 19 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 19 L C 2.582 179.447 176.870 -0.008 0.000 1.085 19 L CA 1.973 56.814 54.840 0.001 0.000 0.755 19 L CB -0.809 41.250 42.059 -0.001 0.000 0.904 19 L HN 0.324 nan 8.230 nan 0.000 0.435 20 A N -0.851 121.965 122.820 -0.008 0.000 1.933 20 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 20 A C 1.949 179.527 177.584 -0.011 0.000 1.175 20 A CA 1.852 53.881 52.037 -0.013 0.000 0.628 20 A CB -0.671 18.323 19.000 -0.010 0.000 0.814 20 A HN 0.508 nan 8.150 nan 0.000 0.444 21 D N -0.052 120.345 120.400 -0.004 0.000 2.103 21 D HA 0.037 4.676 4.640 -0.001 0.000 0.199 21 D C 2.302 178.605 176.300 0.004 0.000 0.978 21 D CA 1.448 55.448 54.000 -0.000 0.000 0.829 21 D CB -0.511 40.291 40.800 0.002 0.000 0.981 21 D HN 0.380 nan 8.370 nan 0.000 0.464 22 A N 0.680 123.506 122.820 0.009 0.000 1.883 22 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 22 A C 2.352 179.948 177.584 0.021 0.000 1.186 22 A CA 2.870 54.919 52.037 0.020 0.000 0.624 22 A CB -1.158 17.859 19.000 0.028 0.000 0.822 22 A HN 0.400 nan 8.150 nan 0.000 0.444 23 T N -2.236 112.319 114.554 0.002 0.000 2.821 23 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 23 T C 1.980 176.666 174.700 -0.023 0.000 1.046 23 T CA 1.292 63.383 62.100 -0.016 0.000 1.139 23 T CB -0.299 68.531 68.868 -0.064 0.000 0.871 23 T HN 0.517 nan 8.240 nan 0.000 0.454 24 R N 1.055 121.544 120.500 -0.018 0.000 2.066 24 R HA 0.032 4.371 4.340 -0.001 0.000 0.232 24 R C 2.826 179.122 176.300 -0.007 0.000 1.131 24 R CA 1.047 57.137 56.100 -0.017 0.000 0.955 24 R CB -0.147 30.146 30.300 -0.012 0.000 0.851 24 R HN 0.351 nan 8.270 nan 0.000 0.432 25 R N -0.042 120.460 120.500 0.003 0.000 2.091 25 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 25 R C 2.255 178.565 176.300 0.017 0.000 1.136 25 R CA 1.776 57.882 56.100 0.010 0.000 0.959 25 R CB -0.224 30.085 30.300 0.015 0.000 0.856 25 R HN 0.250 nan 8.270 nan 0.000 0.437 26 E N 0.975 121.189 120.200 0.024 0.000 2.072 26 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 26 E C 1.850 178.455 176.600 0.008 0.000 0.985 26 E CA 0.939 57.363 56.400 0.040 0.000 0.801 26 E CB -0.154 29.591 29.700 0.074 0.000 0.750 26 E HN 0.211 nan 8.360 nan 0.000 0.452 27 L N 0.376 121.583 121.223 -0.026 0.000 2.042 27 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 27 L C 2.286 179.146 176.870 -0.018 0.000 1.076 27 L CA 1.705 56.518 54.840 -0.045 0.000 0.749 27 L CB -0.259 41.769 42.059 -0.052 0.000 0.893 27 L HN 0.228 nan 8.230 nan 0.000 0.432 28 E N -0.589 119.607 120.200 -0.006 0.000 2.150 28 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 28 E C 2.066 178.672 176.600 0.010 0.000 0.985 28 E CA 0.995 57.396 56.400 0.002 0.000 0.814 28 E CB 0.040 29.742 29.700 0.003 0.000 0.752 28 E HN 0.504 nan 8.360 nan 0.000 0.466 29 E N 0.525 120.735 120.200 0.018 0.000 2.047 29 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 29 E C 2.016 178.635 176.600 0.032 0.000 0.987 29 E CA 0.740 57.156 56.400 0.027 0.000 0.799 29 E CB 0.102 29.826 29.700 0.038 0.000 0.752 29 E HN 0.189 nan 8.360 nan 0.000 0.449 30 E N 0.339 120.561 120.200 0.037 0.000 2.072 30 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 30 E C 1.993 178.609 176.600 0.027 0.000 0.985 30 E CA 0.797 57.224 56.400 0.045 0.000 0.801 30 E CB -0.094 29.633 29.700 0.045 0.000 0.750 30 E HN 0.264 nan 8.360 nan 0.000 0.452 31 M N -0.393 119.215 119.600 0.013 0.000 2.460 31 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 31 M C 1.734 178.044 176.300 0.018 0.000 1.071 31 M CA 0.982 56.289 55.300 0.012 0.000 1.096 31 M CB -0.546 32.056 32.600 0.004 0.000 1.408 31 M HN 0.043 nan 8.290 nan 0.000 0.463 32 G N -0.212 108.599 108.800 0.018 0.000 3.453 32 G HA2 0.151 4.110 3.960 -0.001 0.000 0.263 32 G HA3 0.151 4.110 3.960 -0.001 0.000 0.263 32 G C 0.615 175.526 174.900 0.018 0.000 1.060 32 G CA -0.428 44.683 45.100 0.017 0.000 0.793 32 G HN 0.260 nan 8.290 nan 0.000 0.532 33 R N 0.529 121.042 120.500 0.022 0.000 2.679 33 R HA 0.287 4.626 4.340 -0.001 0.000 0.269 33 R C 1.091 177.403 176.300 0.020 0.000 1.076 33 R CA 0.572 56.684 56.100 0.020 0.000 1.160 33 R CB 0.921 31.235 30.300 0.022 0.000 1.054 33 R HN 0.234 nan 8.270 nan 0.000 0.507 34 S N -0.822 114.888 115.700 0.016 0.000 2.559 34 S HA -0.006 4.463 4.470 -0.001 0.000 0.226 34 S C 0.300 174.909 174.600 0.015 0.000 1.000 34 S CA -0.250 57.960 58.200 0.016 0.000 0.948 34 S CB 0.257 63.464 63.200 0.012 0.000 0.870 34 S HN 0.749 nan 8.310 nan 0.000 0.497 35 D N 0.686 121.093 120.400 0.012 0.000 2.720 35 D HA 0.228 4.867 4.640 -0.001 0.000 0.285 35 D C -0.358 175.948 176.300 0.010 0.000 1.359 35 D CA -0.407 53.597 54.000 0.007 0.000 0.818 35 D CB -0.064 40.733 40.800 -0.006 0.000 1.108 35 D HN 0.187 nan 8.370 nan 0.000 0.474 36 K N 1.293 121.710 120.400 0.029 0.000 2.258 36 K HA 0.314 4.633 4.320 -0.001 0.000 0.264 36 K C -2.303 174.338 176.600 0.069 0.000 1.007 36 K CA -1.254 55.060 56.287 0.045 0.000 0.941 36 K CB 0.261 32.799 32.500 0.063 0.000 0.966 36 K HN -0.021 nan 8.250 nan 0.000 0.480 37 P HA -0.095 nan 4.420 nan 0.000 0.262 37 P C -1.010 176.422 177.300 0.221 0.000 1.182 37 P CA 0.295 63.482 63.100 0.146 0.000 0.761 37 P CB 0.415 32.224 31.700 0.181 0.000 0.795 38 E N 2.494 122.766 120.200 0.120 0.000 2.174 38 E HA 0.077 4.426 4.350 -0.001 0.000 0.282 38 E C -0.324 176.201 176.600 -0.125 0.000 0.992 38 E CA -0.694 55.723 56.400 0.027 0.000 0.803 38 E CB 0.597 30.297 29.700 0.001 0.000 1.090 38 E HN 0.341 nan 8.360 nan 0.000 0.396 39 Q N 5.516 125.029 119.800 -0.478 0.000 2.263 39 Q HA 0.069 4.408 4.340 -0.001 0.000 0.289 39 Q C -1.948 173.823 176.000 -0.382 0.000 1.061 39 Q CA -1.220 54.041 55.803 -0.903 0.000 0.927 39 Q CB 0.631 28.435 28.738 -1.556 0.000 1.154 39 Q HN 0.394 nan 8.270 nan 0.000 0.378 40 P HA 0.092 nan 4.420 nan 0.000 0.278 40 P C -0.965 176.428 177.300 0.156 0.000 1.258 40 P CA -0.455 62.638 63.100 -0.012 0.000 0.811 40 P CB 1.247 32.947 31.700 0.001 0.000 1.063 41 T N 0.732 115.391 114.554 0.175 0.000 2.767 41 T HA 0.428 4.777 4.350 -0.001 0.000 0.284 41 T C -2.298 172.458 174.700 0.093 0.000 0.973 41 T CA -2.225 59.958 62.100 0.139 0.000 0.996 41 T CB 0.095 68.990 68.868 0.045 0.000 0.927 41 T HN 0.236 nan 8.240 nan 0.000 0.456 42 P HA 0.307 nan 4.420 nan 0.000 0.269 42 P C -2.585 174.512 177.300 -0.338 0.000 1.209 42 P CA -1.192 61.453 63.100 -0.759 0.000 0.776 42 P CB -0.541 30.774 31.700 -0.642 0.000 0.876 43 P HA 0.083 nan 4.420 nan 0.000 0.270 43 P C -0.266 177.109 177.300 0.124 0.000 1.227 43 P CA -0.059 63.026 63.100 -0.024 0.000 0.788 43 P CB 0.130 31.846 31.700 0.026 0.000 0.926 44 A N 1.298 124.172 122.820 0.089 0.000 2.540 44 A HA 0.412 4.731 4.320 -0.001 0.000 0.239 44 A C 1.551 179.118 177.584 -0.029 0.000 1.061 44 A CA 0.857 52.913 52.037 0.031 0.000 0.758 44 A CB -1.359 17.645 19.000 0.007 0.000 0.991 44 A HN 0.866 nan 8.150 nan 0.000 0.502 45 G N 1.033 109.781 108.800 -0.086 0.000 2.336 45 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.233 45 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.233 45 G C 0.086 174.844 174.900 -0.237 0.000 1.053 45 G CA 0.263 45.233 45.100 -0.218 0.000 0.625 45 G HN 0.871 nan 8.290 nan 0.000 0.511 46 W N 2.456 123.711 121.300 -0.075 0.000 2.238 46 W HA 0.674 5.332 4.660 -0.002 0.000 0.321 46 W C 0.580 177.054 176.519 -0.076 0.000 1.293 46 W CA -0.448 56.847 57.345 -0.083 0.000 1.204 46 W CB 0.649 30.017 29.460 -0.153 0.000 1.167 46 W HN 0.028 nan 8.180 nan 0.000 0.553 47 Q N 2.026 121.948 119.800 0.203 0.000 2.282 47 Q HA 0.437 4.776 4.340 -0.001 0.000 0.260 47 Q C -0.797 175.297 176.000 0.156 0.000 0.964 47 Q CA -0.872 55.010 55.803 0.132 0.000 0.880 47 Q CB 2.299 31.094 28.738 0.095 0.000 1.286 47 Q HN 0.281 nan 8.270 nan 0.000 0.445 48 V N 2.790 122.784 119.914 0.133 0.000 2.398 48 V HA 0.483 4.602 4.120 -0.001 0.000 0.286 48 V C -0.071 176.133 176.094 0.184 0.000 1.026 48 V CA -0.770 61.628 62.300 0.163 0.000 0.868 48 V CB 1.573 33.489 31.823 0.154 0.000 0.982 48 V HN 0.553 nan 8.190 nan 0.000 0.443 49 V N 2.499 122.521 119.914 0.180 0.000 2.488 49 V HA 0.582 4.701 4.120 -0.001 0.000 0.293 49 V C -0.220 175.898 176.094 0.040 0.000 1.027 49 V CA -0.951 61.422 62.300 0.121 0.000 0.862 49 V CB 1.345 33.206 31.823 0.064 0.000 1.008 49 V HN 0.875 nan 8.190 nan 0.000 0.428 50 R N 3.347 123.839 120.500 -0.013 0.000 2.537 50 R HA 0.241 4.580 4.340 -0.001 0.000 0.280 50 R C 0.196 176.326 176.300 -0.284 0.000 1.058 50 R CA -0.339 55.492 56.100 -0.448 0.000 1.057 50 R CB 0.709 30.777 30.300 -0.386 0.000 0.973 50 R HN 0.923 nan 8.270 nan 0.000 0.438 51 K N 6.282 126.473 120.400 -0.349 0.000 2.349 51 K HA 0.157 4.476 4.320 -0.001 0.000 0.288 51 K C -2.186 174.312 176.600 -0.170 0.000 1.058 51 K CA -1.495 54.670 56.287 -0.203 0.000 0.953 51 K CB 0.735 33.124 32.500 -0.186 0.000 0.997 51 K HN 0.332 nan 8.250 nan 0.000 0.477 52 P HA -0.129 nan 4.420 nan 0.000 0.252 52 P C 0.207 177.467 177.300 -0.066 0.000 1.136 52 P CA 1.520 64.579 63.100 -0.069 0.000 0.778 52 P CB 0.176 31.849 31.700 -0.045 0.000 0.722 53 G N 1.911 110.677 108.800 -0.056 0.000 2.153 53 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.252 53 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.252 53 G C 0.329 175.202 174.900 -0.045 0.000 0.994 53 G CA 0.448 45.527 45.100 -0.036 0.000 0.698 53 G HN 0.813 nan 8.290 nan 0.000 0.521 54 T N -4.426 110.074 114.554 -0.091 0.000 2.858 54 T HA 0.545 4.894 4.350 -0.001 0.000 0.285 54 T C 0.966 175.601 174.700 -0.108 0.000 1.052 54 T CA 0.123 62.170 62.100 -0.087 0.000 1.009 54 T CB 1.871 70.676 68.868 -0.105 0.000 1.241 54 T HN 0.417 nan 8.240 nan 0.000 0.542 55 C N 1.213 120.490 119.300 -0.039 0.000 2.754 55 C HA 0.372 4.831 4.460 -0.001 0.000 0.276 55 C C 1.003 176.034 174.990 0.069 0.000 1.264 55 C CA -0.223 58.844 59.018 0.082 0.000 1.700 55 C CB -1.665 26.161 27.740 0.143 0.000 1.885 55 C HN 0.875 nan 8.230 nan 0.000 0.607 56 T N 1.350 115.807 114.554 -0.162 0.000 2.882 56 T HA 0.531 4.880 4.350 -0.001 0.000 0.287 56 T C -0.727 173.671 174.700 -0.503 0.000 0.992 56 T CA 0.456 62.452 62.100 -0.173 0.000 1.076 56 T CB 0.689 69.475 68.868 -0.137 0.000 0.961 56 T HN 0.128 nan 8.240 nan 0.000 0.490 57 F N 1.163 120.878 119.950 -0.391 0.000 2.565 57 F HA 0.430 4.956 4.527 -0.001 0.000 0.313 57 F C -0.163 175.378 175.800 -0.433 0.000 1.091 57 F CA -1.145 56.569 58.000 -0.476 0.000 0.915 57 F CB 1.985 40.505 39.000 -0.801 0.000 1.208 57 F HN 0.357 nan 8.300 nan 0.000 0.453 58 D N 2.883 123.268 120.400 -0.025 0.000 2.391 58 D HA 0.470 5.109 4.640 -0.001 0.000 0.245 58 D C -0.833 175.551 176.300 0.139 0.000 1.069 58 D CA -0.184 53.849 54.000 0.055 0.000 0.831 58 D CB 2.153 42.980 40.800 0.045 0.000 1.204 58 D HN 0.325 nan 8.370 nan 0.000 0.503 59 L N 2.419 123.756 121.223 0.189 0.000 2.257 59 L HA 0.373 4.712 4.340 -0.001 0.000 0.290 59 L C 0.562 177.697 176.870 0.442 0.000 1.044 59 L CA -0.257 54.726 54.840 0.239 0.000 0.810 59 L CB 0.964 43.011 42.059 -0.021 0.000 1.193 59 L HN 0.387 nan 8.230 nan 0.000 0.425 60 T N 0.817 115.626 114.554 0.426 0.000 2.912 60 T HA 0.795 5.144 4.350 -0.001 0.000 0.288 60 T C -0.693 174.115 174.700 0.179 0.000 1.030 60 T CA -0.928 61.361 62.100 0.316 0.000 1.020 60 T CB 2.334 71.297 68.868 0.160 0.000 1.056 60 T HN 0.634 nan 8.240 nan 0.000 0.480 61 K N 0.337 120.728 120.400 -0.014 0.000 2.636 61 K HA 0.427 4.747 4.320 -0.001 0.000 0.268 61 K C -1.423 175.090 176.600 -0.145 0.000 0.958 61 K CA -0.659 55.493 56.287 -0.226 0.000 0.875 61 K CB 1.440 33.522 32.500 -0.698 0.000 1.382 61 K HN 0.565 nan 8.250 nan 0.000 0.405 62 S N 1.849 117.492 115.700 -0.096 0.000 2.601 62 S HA 0.677 5.146 4.470 -0.001 0.000 0.271 62 S C -1.368 173.243 174.600 0.018 0.000 1.305 62 S CA -0.472 57.711 58.200 -0.028 0.000 1.022 62 S CB 0.204 63.383 63.200 -0.035 0.000 0.940 62 S HN 0.462 nan 8.310 nan 0.000 0.525 63 F N 2.893 122.773 119.950 -0.116 0.000 3.287 63 F HA 0.280 4.806 4.527 -0.002 0.000 0.379 63 F C -0.268 175.488 175.800 -0.074 0.000 1.268 63 F CA -0.396 57.533 58.000 -0.119 0.000 1.220 63 F CB 0.611 39.523 39.000 -0.147 0.000 1.687 63 F HN 0.645 nan 8.300 nan 0.000 0.648 64 E N 3.858 123.828 120.200 -0.383 0.000 2.269 64 E HA -0.239 4.110 4.350 -0.001 0.000 0.223 64 E C 1.113 177.674 176.600 -0.065 0.000 1.244 64 E CA 1.496 57.738 56.400 -0.263 0.000 0.713 64 E CB -1.362 28.128 29.700 -0.350 0.000 1.178 64 E HN 1.352 nan 8.360 nan 0.000 0.370 65 G N -0.441 108.337 108.800 -0.036 0.000 2.217 65 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.246 65 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.246 65 G C 0.126 175.056 174.900 0.050 0.000 0.990 65 G CA 0.443 45.547 45.100 0.007 0.000 0.627 65 G HN 0.378 nan 8.290 nan 0.000 0.522 66 E N 1.069 121.323 120.200 0.090 0.000 2.313 66 E HA 0.482 4.831 4.350 -0.001 0.000 0.272 66 E C -1.077 175.584 176.600 0.102 0.000 1.038 66 E CA -0.625 55.849 56.400 0.122 0.000 0.863 66 E CB 0.876 30.684 29.700 0.179 0.000 1.060 66 E HN 0.150 nan 8.360 nan 0.000 0.402 67 D N 2.596 123.056 120.400 0.100 0.000 2.373 67 D HA 0.229 4.868 4.640 -0.001 0.000 0.227 67 D C -0.656 175.720 176.300 0.126 0.000 1.091 67 D CA -0.208 53.846 54.000 0.090 0.000 0.840 67 D CB 0.668 41.512 40.800 0.075 0.000 1.060 67 D HN 0.210 nan 8.370 nan 0.000 0.502 68 L N 1.784 123.082 121.223 0.124 0.000 2.295 68 L HA 0.576 4.915 4.340 -0.001 0.000 0.285 68 L C -0.237 176.807 176.870 0.290 0.000 1.035 68 L CA -0.975 53.984 54.840 0.198 0.000 0.806 68 L CB 1.563 43.714 42.059 0.153 0.000 1.214 68 L HN -0.063 nan 8.230 nan 0.000 0.426 69 V N 3.873 123.991 119.914 0.340 0.000 2.577 69 V HA 0.355 4.475 4.120 -0.001 0.000 0.303 69 V C -0.239 176.076 176.094 0.369 0.000 1.042 69 V CA -0.607 61.904 62.300 0.352 0.000 0.872 69 V CB 2.413 34.400 31.823 0.274 0.000 0.998 69 V HN 0.439 nan 8.190 nan 0.000 0.423 70 V N 5.449 125.529 119.914 0.276 0.000 2.313 70 V HA 0.492 4.611 4.120 -0.001 0.000 0.278 70 V C 0.185 176.431 176.094 0.252 0.000 1.017 70 V CA -0.552 61.850 62.300 0.170 0.000 0.823 70 V CB 1.311 33.079 31.823 -0.091 0.000 1.010 70 V HN 0.857 nan 8.190 nan 0.000 0.443 71 R N 4.852 125.550 120.500 0.330 0.000 2.407 71 R HA 0.659 4.998 4.340 -0.001 0.000 0.303 71 R C -1.381 175.159 176.300 0.400 0.000 0.981 71 R CA -0.424 55.858 56.100 0.303 0.000 0.905 71 R CB 1.296 31.817 30.300 0.367 0.000 1.099 71 R HN 0.751 nan 8.270 nan 0.000 0.459 72 Y N -0.513 119.939 120.300 0.253 0.000 2.571 72 Y HA 0.516 5.066 4.550 -0.001 0.000 0.341 72 Y C -1.245 174.818 175.900 0.270 0.000 1.076 72 Y CA -1.139 57.105 58.100 0.240 0.000 1.029 72 Y CB 1.522 40.058 38.460 0.127 0.000 1.308 72 Y HN 0.449 nan 8.280 nan 0.000 0.461 73 S N 0.145 116.075 115.700 0.385 0.000 2.501 73 S HA 0.398 4.867 4.470 -0.001 0.000 0.301 73 S C 0.640 175.474 174.600 0.389 0.000 1.096 73 S CA 0.031 58.418 58.200 0.312 0.000 1.063 73 S CB 1.141 64.466 63.200 0.207 0.000 1.042 73 S HN 1.090 nan 8.310 nan 0.000 0.494 74 T N 1.285 116.070 114.554 0.386 0.000 3.100 74 T HA 0.165 4.514 4.350 -0.001 0.000 0.253 74 T C 0.665 175.477 174.700 0.187 0.000 1.118 74 T CA -0.137 62.147 62.100 0.306 0.000 1.058 74 T CB -0.451 68.607 68.868 0.317 0.000 0.953 74 T HN 0.491 nan 8.240 nan 0.000 0.515 75 N N 2.788 121.584 118.700 0.160 0.000 2.345 75 N HA 0.074 4.813 4.740 -0.001 0.000 0.243 75 N C -0.247 175.301 175.510 0.063 0.000 1.246 75 N CA 0.433 53.537 53.050 0.090 0.000 0.863 75 N CB 0.445 38.977 38.487 0.076 0.000 1.096 75 N HN 0.616 nan 8.380 nan 0.000 0.446 76 Q N 0.596 120.406 119.800 0.017 0.000 2.256 76 Q HA 0.228 4.567 4.340 -0.001 0.000 0.257 76 Q C -0.894 175.090 176.000 -0.026 0.000 0.936 76 Q CA -0.695 55.099 55.803 -0.015 0.000 0.903 76 Q CB 1.511 30.226 28.738 -0.039 0.000 1.263 76 Q HN 0.390 nan 8.270 nan 0.000 0.440 77 D N 0.549 120.926 120.400 -0.038 0.000 2.280 77 D HA 0.040 4.679 4.640 -0.001 0.000 0.243 77 D C 0.742 177.017 176.300 -0.042 0.000 1.129 77 D CA -0.170 53.811 54.000 -0.031 0.000 0.848 77 D CB 1.246 42.029 40.800 -0.028 0.000 1.107 77 D HN 0.574 nan 8.370 nan 0.000 0.471 78 S N 2.554 118.232 115.700 -0.036 0.000 2.493 78 S HA -0.172 4.297 4.470 -0.001 0.000 0.243 78 S C 0.865 175.443 174.600 -0.036 0.000 0.991 78 S CA 0.772 58.948 58.200 -0.040 0.000 0.957 78 S CB 0.075 63.256 63.200 -0.032 0.000 0.756 78 S HN 0.422 nan 8.310 nan 0.000 0.521 79 D N 1.757 122.138 120.400 -0.032 0.000 2.296 79 D HA 0.138 4.777 4.640 -0.001 0.000 0.248 79 D C 0.643 176.920 176.300 -0.038 0.000 1.162 79 D CA 0.735 54.717 54.000 -0.029 0.000 0.956 79 D CB -0.277 40.511 40.800 -0.021 0.000 1.011 79 D HN 0.338 nan 8.370 nan 0.000 0.404 80 K N 1.104 121.478 120.400 -0.043 0.000 2.183 80 K HA 0.401 4.721 4.320 -0.001 0.000 0.272 80 K C 0.393 176.946 176.600 -0.078 0.000 1.113 80 K CA -0.221 56.034 56.287 -0.055 0.000 0.949 80 K CB 0.655 33.123 32.500 -0.054 0.000 1.365 80 K HN 0.062 nan 8.250 nan 0.000 0.420 81 A N 3.640 126.418 122.820 -0.071 0.000 2.121 81 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 81 A C 0.950 178.471 177.584 -0.105 0.000 1.154 81 A CA 1.230 53.218 52.037 -0.081 0.000 0.679 81 A CB -0.438 18.525 19.000 -0.062 0.000 0.795 81 A HN 0.895 nan 8.150 nan 0.000 0.458 82 N N -0.312 118.328 118.700 -0.099 0.000 2.279 82 N HA 0.108 4.848 4.740 -0.001 0.000 0.226 82 N C 0.023 175.407 175.510 -0.210 0.000 1.126 82 N CA 0.421 53.417 53.050 -0.091 0.000 0.846 82 N CB 0.050 38.545 38.487 0.012 0.000 1.050 82 N HN 0.190 nan 8.380 nan 0.000 0.502 83 S N 0.116 115.630 115.700 -0.309 0.000 2.442 83 S HA 0.247 4.716 4.470 -0.001 0.000 0.297 83 S C -0.859 173.466 174.600 -0.459 0.000 1.131 83 S CA -0.767 57.275 58.200 -0.264 0.000 1.092 83 S CB 0.460 63.577 63.200 -0.139 0.000 0.998 83 S HN 0.296 nan 8.310 nan 0.000 0.478 84 H N 3.875 122.905 119.070 -0.065 0.000 2.786 84 H HA 0.394 4.949 4.556 -0.002 0.000 0.284 84 H C -0.607 174.659 175.328 -0.103 0.000 1.104 84 H CA -0.693 55.301 56.048 -0.090 0.000 1.339 84 H CB 0.627 30.295 29.762 -0.158 0.000 1.427 84 H HN 0.632 nan 8.280 nan 0.000 0.497 85 N N 3.440 122.134 118.700 -0.010 0.000 2.498 85 N HA 0.321 5.060 4.740 -0.001 0.000 0.287 85 N C 0.511 175.932 175.510 -0.149 0.000 1.097 85 N CA -0.292 52.674 53.050 -0.139 0.000 0.973 85 N CB 2.096 40.480 38.487 -0.172 0.000 1.153 85 N HN 0.579 nan 8.380 nan 0.000 0.472 86 I N -2.362 118.009 120.570 -0.331 0.000 2.892 86 I HA 0.632 4.802 4.170 -0.001 0.000 0.306 86 I C -1.284 174.499 176.117 -0.556 0.000 1.078 86 I CA -0.995 60.175 61.300 -0.217 0.000 1.032 86 I CB 1.721 39.666 38.000 -0.092 0.000 1.229 86 I HN 0.108 nan 8.210 nan 0.000 0.435 87 F N 3.487 123.431 119.950 -0.010 0.000 2.500 87 F HA 0.509 5.036 4.527 -0.001 0.000 0.349 87 F C -0.263 175.363 175.800 -0.289 0.000 1.127 87 F CA -0.868 57.025 58.000 -0.178 0.000 0.998 87 F CB 1.910 40.835 39.000 -0.125 0.000 1.237 87 F HN 0.116 nan 8.300 nan 0.000 0.439 88 V N 4.201 123.986 119.914 -0.214 0.000 2.406 88 V HA 0.233 4.352 4.120 -0.001 0.000 0.272 88 V C -0.739 175.194 176.094 -0.269 0.000 1.043 88 V CA -0.715 61.506 62.300 -0.131 0.000 0.915 88 V CB 0.373 32.158 31.823 -0.065 0.000 0.988 88 V HN 0.487 nan 8.190 nan 0.000 0.466 89 Y N 5.050 125.430 120.300 0.132 0.000 2.328 89 Y HA 0.640 5.189 4.550 -0.001 0.000 0.337 89 Y C 0.133 176.109 175.900 0.127 0.000 0.966 89 Y CA -0.718 57.454 58.100 0.120 0.000 1.136 89 Y CB 1.512 40.030 38.460 0.097 0.000 1.170 89 Y HN 0.447 nan 8.280 nan 0.000 0.470 90 I N 3.685 124.406 120.570 0.252 0.000 2.382 90 I HA 0.353 4.522 4.170 -0.001 0.000 0.285 90 I C -0.573 175.678 176.117 0.224 0.000 1.007 90 I CA -0.395 61.037 61.300 0.220 0.000 1.142 90 I CB 1.618 39.750 38.000 0.221 0.000 1.289 90 I HN 0.548 nan 8.210 nan 0.000 0.453 91 T N 5.489 120.158 114.554 0.192 0.000 2.792 91 T HA 0.346 4.695 4.350 -0.001 0.000 0.280 91 T C -0.073 174.713 174.700 0.143 0.000 0.990 91 T CA -0.701 61.499 62.100 0.166 0.000 0.960 91 T CB 1.526 70.472 68.868 0.129 0.000 0.939 91 T HN 0.375 nan 8.240 nan 0.000 0.439 92 Q N 1.906 121.791 119.800 0.141 0.000 2.237 92 Q HA 0.355 4.694 4.340 -0.001 0.000 0.219 92 Q C 1.233 177.284 176.000 0.086 0.000 0.999 92 Q CA -0.476 55.396 55.803 0.115 0.000 0.959 92 Q CB 0.958 29.766 28.738 0.116 0.000 1.173 92 Q HN 0.567 nan 8.270 nan 0.000 0.527 93 K N 0.597 121.038 120.400 0.067 0.000 2.147 93 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 93 K C 1.407 178.035 176.600 0.047 0.000 1.049 93 K CA 1.548 57.864 56.287 0.049 0.000 0.936 93 K CB -0.078 32.444 32.500 0.037 0.000 0.722 93 K HN 0.643 nan 8.250 nan 0.000 0.446 94 N N -1.026 117.706 118.700 0.053 0.000 2.398 94 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 94 N C 1.010 176.555 175.510 0.058 0.000 1.122 94 N CA 0.434 53.513 53.050 0.048 0.000 0.866 94 N CB 0.716 39.229 38.487 0.043 0.000 0.970 94 N HN 0.162 nan 8.380 nan 0.000 0.462 95 G N 0.299 109.141 108.800 0.071 0.000 2.284 95 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.216 95 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.216 95 G C -0.103 174.871 174.900 0.122 0.000 1.009 95 G CA -0.452 44.697 45.100 0.082 0.000 0.625 95 G HN 0.336 nan 8.290 nan 0.000 0.501 96 Q N 1.986 121.864 119.800 0.131 0.000 2.362 96 Q HA 0.227 4.566 4.340 -0.001 0.000 0.305 96 Q C -0.378 175.765 176.000 0.238 0.000 1.120 96 Q CA 1.197 57.107 55.803 0.179 0.000 1.011 96 Q CB 0.100 28.923 28.738 0.142 0.000 1.048 96 Q HN 0.409 nan 8.270 nan 0.000 0.386 97 T N 3.687 118.428 114.554 0.311 0.000 2.786 97 T HA 0.411 4.760 4.350 -0.001 0.000 0.283 97 T C 0.030 174.948 174.700 0.364 0.000 0.992 97 T CA -0.488 61.810 62.100 0.330 0.000 0.954 97 T CB 1.024 70.081 68.868 0.315 0.000 0.934 97 T HN 0.485 nan 8.240 nan 0.000 0.440 98 M N 3.553 123.292 119.600 0.233 0.000 2.188 98 M HA 0.358 4.837 4.480 -0.001 0.000 0.357 98 M C -0.421 175.858 176.300 -0.036 0.000 1.204 98 M CA -0.443 54.790 55.300 -0.112 0.000 1.095 98 M CB 0.947 33.460 32.600 -0.144 0.000 1.604 98 M HN 0.580 nan 8.290 nan 0.000 0.464 99 Q N 4.011 123.725 119.800 -0.144 0.000 2.341 99 Q HA 0.631 4.970 4.340 -0.001 0.000 0.268 99 Q C -1.842 174.030 176.000 -0.213 0.000 1.013 99 Q CA -0.558 55.169 55.803 -0.127 0.000 0.798 99 Q CB 1.676 30.483 28.738 0.117 0.000 1.253 99 Q HN 0.848 nan 8.270 nan 0.000 0.457 100 A N 4.238 126.928 122.820 -0.216 0.000 2.271 100 A HA 0.459 4.778 4.320 -0.001 0.000 0.317 100 A C -1.174 176.291 177.584 -0.198 0.000 1.245 100 A CA -0.704 51.219 52.037 -0.190 0.000 0.857 100 A CB 0.844 19.756 19.000 -0.148 0.000 1.175 100 A HN 0.767 nan 8.150 nan 0.000 0.512 101 D N 1.793 122.078 120.400 -0.191 0.000 2.249 101 D HA 0.583 5.222 4.640 -0.001 0.000 0.246 101 D C -0.659 175.484 176.300 -0.261 0.000 1.114 101 D CA 0.405 54.233 54.000 -0.288 0.000 0.854 101 D CB 1.231 41.908 40.800 -0.204 0.000 1.132 101 D HN 0.301 nan 8.370 nan 0.000 0.461 102 L N 1.216 122.256 121.223 -0.305 0.000 2.388 102 L HA 0.516 4.855 4.340 -0.001 0.000 0.264 102 L C 0.145 176.891 176.870 -0.208 0.000 0.998 102 L CA -0.849 53.868 54.840 -0.206 0.000 0.817 102 L CB 2.032 43.995 42.059 -0.160 0.000 1.338 102 L HN 0.304 nan 8.230 nan 0.000 0.414 103 S N 1.193 116.816 115.700 -0.128 0.000 2.549 103 S HA 0.796 5.265 4.470 -0.001 0.000 0.297 103 S C -0.414 174.149 174.600 -0.063 0.000 1.115 103 S CA -0.712 57.432 58.200 -0.094 0.000 1.059 103 S CB 1.225 64.389 63.200 -0.060 0.000 1.046 103 S HN 0.443 nan 8.310 nan 0.000 0.506 104 I N 1.878 122.425 120.570 -0.037 0.000 2.306 104 I HA 0.339 4.509 4.170 -0.001 0.000 0.288 104 I C -0.262 175.859 176.117 0.006 0.000 1.036 104 I CA -0.175 61.105 61.300 -0.033 0.000 1.221 104 I CB 0.850 38.811 38.000 -0.065 0.000 1.385 104 I HN 0.708 nan 8.210 nan 0.000 0.472 105 E N 6.984 127.181 120.200 -0.005 0.000 2.235 105 E HA 0.249 4.598 4.350 -0.001 0.000 0.252 105 E C -0.703 175.900 176.600 0.004 0.000 0.886 105 E CA -0.546 55.858 56.400 0.007 0.000 0.767 105 E CB 1.186 30.886 29.700 -0.000 0.000 1.205 105 E HN 0.426 nan 8.360 nan 0.000 0.421 106 E N 1.570 121.778 120.200 0.014 0.000 2.513 106 E HA -0.280 4.069 4.350 -0.001 0.000 0.257 106 E C 0.733 177.331 176.600 -0.003 0.000 1.098 106 E CA 0.924 57.329 56.400 0.010 0.000 0.752 106 E CB -1.879 27.825 29.700 0.008 0.000 1.324 106 E HN 1.126 nan 8.360 nan 0.000 0.403 107 G N 0.192 108.982 108.800 -0.017 0.000 2.184 107 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.264 107 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.264 107 G C 0.102 174.983 174.900 -0.031 0.000 0.975 107 G CA 0.857 45.937 45.100 -0.032 0.000 0.642 107 G HN 0.489 nan 8.290 nan 0.000 0.536 108 E N -0.059 120.127 120.200 -0.022 0.000 2.231 108 E HA 0.564 4.913 4.350 -0.001 0.000 0.277 108 E C -0.380 176.202 176.600 -0.030 0.000 0.999 108 E CA -1.001 55.388 56.400 -0.019 0.000 0.827 108 E CB 0.521 30.218 29.700 -0.005 0.000 1.101 108 E HN 0.048 nan 8.360 nan 0.000 0.393 109 L N 4.457 125.659 121.223 -0.035 0.000 2.281 109 L HA 0.236 4.575 4.340 -0.001 0.000 0.285 109 L C -0.757 176.092 176.870 -0.035 0.000 1.074 109 L CA -0.245 54.567 54.840 -0.048 0.000 0.817 109 L CB 1.478 43.502 42.059 -0.057 0.000 1.168 109 L HN 0.332 nan 8.230 nan 0.000 0.434 110 V N 5.306 125.199 119.914 -0.036 0.000 2.378 110 V HA 0.326 4.445 4.120 -0.001 0.000 0.288 110 V C -0.234 175.835 176.094 -0.042 0.000 1.016 110 V CA -0.836 61.457 62.300 -0.011 0.000 0.840 110 V CB 1.738 33.577 31.823 0.028 0.000 0.994 110 V HN 0.428 nan 8.190 nan 0.000 0.431 111 L N 5.499 126.681 121.223 -0.070 0.000 2.360 111 L HA 0.439 4.779 4.340 -0.001 0.000 0.276 111 L C 1.000 177.757 176.870 -0.189 0.000 1.121 111 L CA 0.807 55.569 54.840 -0.129 0.000 0.845 111 L CB 0.649 42.624 42.059 -0.141 0.000 1.143 111 L HN 0.587 nan 8.230 nan 0.000 0.452 112 N N 2.853 121.454 118.700 -0.165 0.000 2.317 112 N HA 0.137 4.876 4.740 -0.001 0.000 0.199 112 N C -0.459 174.955 175.510 -0.161 0.000 1.145 112 N CA 0.053 53.018 53.050 -0.142 0.000 0.882 112 N CB 0.347 38.821 38.487 -0.022 0.000 1.113 112 N HN 0.600 nan 8.380 nan 0.000 0.486 113 N N -0.270 118.333 118.700 -0.162 0.000 2.555 113 N HA 0.458 5.197 4.740 -0.001 0.000 0.265 113 N C -2.079 173.326 175.510 -0.175 0.000 1.135 113 N CA -0.375 52.584 53.050 -0.151 0.000 0.925 113 N CB 2.152 40.580 38.487 -0.099 0.000 1.662 113 N HN -0.174 nan 8.380 nan 0.000 0.489 114 I N 2.366 122.817 120.570 -0.200 0.000 2.500 114 I HA 0.507 4.676 4.170 -0.001 0.000 0.286 114 I C -0.575 175.349 176.117 -0.320 0.000 1.063 114 I CA -0.624 60.518 61.300 -0.264 0.000 1.062 114 I CB 1.640 39.501 38.000 -0.231 0.000 1.223 114 I HN 0.518 nan 8.210 nan 0.000 0.435 115 R N 4.318 124.561 120.500 -0.428 0.000 2.855 115 R HA 0.786 5.125 4.340 -0.001 0.000 0.266 115 R C -1.931 173.970 176.300 -0.666 0.000 1.034 115 R CA -0.816 55.021 56.100 -0.439 0.000 0.944 115 R CB 1.953 32.035 30.300 -0.365 0.000 1.219 115 R HN 0.227 nan 8.270 nan 0.000 0.474 116 F N -0.279 119.499 119.950 -0.287 0.000 2.577 116 F HA 0.579 5.105 4.527 -0.002 0.000 0.318 116 F C -0.917 174.638 175.800 -0.408 0.000 1.065 116 F CA -0.683 57.200 58.000 -0.195 0.000 0.929 116 F CB 2.087 41.055 39.000 -0.053 0.000 1.237 116 F HN 0.367 nan 8.300 nan 0.000 0.468 117 Y N 0.099 120.564 120.300 0.275 0.000 2.553 117 Y HA 0.298 4.847 4.550 -0.002 0.000 0.347 117 Y C 0.367 176.363 175.900 0.161 0.000 1.019 117 Y CA -0.976 57.232 58.100 0.179 0.000 1.032 117 Y CB 1.404 39.946 38.460 0.136 0.000 1.284 117 Y HN 0.475 nan 8.280 nan 0.000 0.466 118 D N 0.545 121.109 120.400 0.274 0.000 2.249 118 D HA -0.039 4.601 4.640 -0.001 0.000 0.205 118 D C -0.038 176.352 176.300 0.150 0.000 0.962 118 D CA 0.982 55.086 54.000 0.173 0.000 0.860 118 D CB 0.415 41.286 40.800 0.119 0.000 0.955 118 D HN 0.760 nan 8.370 nan 0.000 0.505 119 E N -0.749 119.542 120.200 0.153 0.000 2.248 119 E HA 0.649 4.998 4.350 -0.001 0.000 0.267 119 E C 0.196 176.829 176.600 0.054 0.000 0.877 119 E CA -0.800 55.653 56.400 0.087 0.000 0.759 119 E CB 2.220 31.952 29.700 0.052 0.000 1.182 119 E HN -0.174 nan 8.360 nan 0.000 0.418 120 A N 3.357 126.195 122.820 0.030 0.000 1.902 120 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 120 A C 2.243 179.761 177.584 -0.109 0.000 1.181 120 A CA 2.060 54.084 52.037 -0.021 0.000 0.623 120 A CB -1.009 17.988 19.000 -0.006 0.000 0.818 120 A HN 0.828 nan 8.150 nan 0.000 0.443 121 A N -0.422 122.348 122.820 -0.083 0.000 1.892 121 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 121 A C 2.142 179.634 177.584 -0.154 0.000 1.188 121 A CA 1.937 53.910 52.037 -0.108 0.000 0.631 121 A CB -0.693 18.269 19.000 -0.064 0.000 0.822 121 A HN 0.786 nan 8.150 nan 0.000 0.447 122 L N -0.559 120.579 121.223 -0.142 0.000 2.141 122 L HA 0.017 4.356 4.340 -0.001 0.000 0.209 122 L C 2.593 179.224 176.870 -0.398 0.000 1.094 122 L CA 1.968 56.700 54.840 -0.180 0.000 0.763 122 L CB -0.736 41.279 42.059 -0.074 0.000 0.908 122 L HN 0.350 nan 8.230 nan 0.000 0.437 123 A N -0.654 121.824 122.820 -0.570 0.000 1.898 123 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 123 A C 2.188 179.446 177.584 -0.543 0.000 1.181 123 A CA 1.703 53.226 52.037 -0.856 0.000 0.620 123 A CB -0.318 18.340 19.000 -0.571 0.000 0.819 123 A HN 0.492 nan 8.150 nan 0.000 0.442 124 K N -0.204 119.877 120.400 -0.530 0.000 2.358 124 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 124 K C -0.805 175.583 176.600 -0.353 0.000 1.025 124 K CA -0.163 55.753 56.287 -0.619 0.000 1.104 124 K CB 0.333 32.464 32.500 -0.616 0.000 0.855 124 K HN 0.286 nan 8.250 nan 0.000 0.531 125 D N 2.690 122.934 120.400 -0.261 0.000 2.312 125 D HA 0.013 4.652 4.640 -0.001 0.000 0.252 125 D C 0.443 176.653 176.300 -0.150 0.000 1.150 125 D CA 0.235 54.129 54.000 -0.176 0.000 0.870 125 D CB 1.417 42.137 40.800 -0.134 0.000 1.153 125 D HN 0.146 nan 8.370 nan 0.000 0.457 126 T N -0.575 113.902 114.554 -0.128 0.000 2.726 126 T HA 0.554 4.903 4.350 -0.001 0.000 0.294 126 T C 0.685 175.338 174.700 -0.078 0.000 1.013 126 T CA -0.238 61.801 62.100 -0.102 0.000 0.996 126 T CB 1.006 69.819 68.868 -0.092 0.000 1.016 126 T HN 0.606 nan 8.240 nan 0.000 0.529 127 G N -1.105 107.658 108.800 -0.061 0.000 2.885 127 G HA2 0.431 4.390 3.960 -0.001 0.000 0.685 127 G HA3 0.431 4.390 3.960 -0.001 0.000 0.685 127 G C 0.446 175.324 174.900 -0.037 0.000 1.216 127 G CA -0.244 44.829 45.100 -0.045 0.000 0.790 127 G HN 1.214 nan 8.290 nan 0.000 0.631 128 A N 0.782 123.587 122.820 -0.026 0.000 1.930 128 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 128 A C 2.124 179.701 177.584 -0.013 0.000 1.175 128 A CA 2.304 54.331 52.037 -0.017 0.000 0.627 128 A CB -0.262 18.732 19.000 -0.011 0.000 0.815 128 A HN 0.713 nan 8.150 nan 0.000 0.443 129 E N -0.002 120.190 120.200 -0.013 0.000 2.072 129 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 129 E C 2.390 178.985 176.600 -0.008 0.000 0.982 129 E CA 1.137 57.533 56.400 -0.007 0.000 0.803 129 E CB -0.685 29.011 29.700 -0.007 0.000 0.755 129 E HN 0.542 nan 8.360 nan 0.000 0.453 130 A N 1.519 124.326 122.820 -0.021 0.000 1.892 130 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 130 A C 2.171 179.744 177.584 -0.017 0.000 1.188 130 A CA 2.033 54.053 52.037 -0.029 0.000 0.631 130 A CB -0.651 18.315 19.000 -0.058 0.000 0.822 130 A HN 0.331 nan 8.150 nan 0.000 0.447 131 E N -0.353 119.835 120.200 -0.020 0.000 2.085 131 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 131 E C 2.105 178.716 176.600 0.018 0.000 0.994 131 E CA 1.150 57.546 56.400 -0.006 0.000 0.801 131 E CB -0.266 29.424 29.700 -0.016 0.000 0.743 131 E HN 0.562 nan 8.360 nan 0.000 0.453 132 A N 0.883 123.712 122.820 0.015 0.000 1.969 132 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 132 A C 1.945 179.551 177.584 0.037 0.000 1.169 132 A CA 1.472 53.524 52.037 0.024 0.000 0.635 132 A CB -0.259 18.751 19.000 0.017 0.000 0.810 132 A HN 0.147 nan 8.150 nan 0.000 0.445 133 K N -0.400 120.023 120.400 0.038 0.000 2.002 133 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 133 K C 2.247 178.901 176.600 0.090 0.000 1.048 133 K CA 1.539 57.859 56.287 0.055 0.000 0.930 133 K CB -0.223 32.306 32.500 0.047 0.000 0.714 133 K HN 0.358 nan 8.250 nan 0.000 0.438 134 R N 0.781 121.346 120.500 0.108 0.000 2.120 134 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 134 R C 1.822 178.201 176.300 0.132 0.000 1.123 134 R CA 1.151 57.363 56.100 0.187 0.000 0.975 134 R CB -0.318 30.104 30.300 0.203 0.000 0.866 134 R HN 0.222 nan 8.270 nan 0.000 0.446 135 N N 0.866 119.617 118.700 0.085 0.000 2.309 135 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 135 N C 1.208 176.753 175.510 0.060 0.000 1.018 135 N CA 1.025 54.113 53.050 0.062 0.000 0.876 135 N CB 0.026 38.541 38.487 0.045 0.000 0.972 135 N HN 0.406 nan 8.380 nan 0.000 0.434 136 E N -0.005 120.234 120.200 0.066 0.000 2.216 136 E HA 0.039 4.389 4.350 -0.001 0.000 0.192 136 E C 0.324 176.970 176.600 0.076 0.000 0.988 136 E CA 0.136 56.574 56.400 0.063 0.000 0.834 136 E CB 0.241 29.976 29.700 0.058 0.000 0.772 136 E HN 0.295 nan 8.360 nan 0.000 0.479 137 L N 0.805 122.080 121.223 0.088 0.000 2.466 137 L HA 0.099 4.439 4.340 -0.001 0.000 0.257 137 L C 0.374 177.307 176.870 0.105 0.000 1.189 137 L CA -0.789 54.109 54.840 0.096 0.000 0.813 137 L CB -0.032 42.080 42.059 0.088 0.000 1.118 137 L HN 0.062 nan 8.230 nan 0.000 0.471 138 Y N 0.764 121.057 120.300 -0.012 0.000 2.569 138 Y HA -0.054 4.495 4.550 -0.002 0.000 0.332 138 Y C 1.407 177.282 175.900 -0.040 0.000 1.120 138 Y CA -0.332 57.759 58.100 -0.016 0.000 1.416 138 Y CB 0.636 39.090 38.460 -0.010 0.000 1.210 138 Y HN 0.646 nan 8.280 nan 0.000 0.528 139 T N 2.396 116.682 114.554 -0.446 0.000 3.129 139 T HA 0.466 4.816 4.350 -0.001 0.000 0.251 139 T C 0.809 175.135 174.700 -0.624 0.000 1.117 139 T CA 0.292 62.144 62.100 -0.414 0.000 1.034 139 T CB -0.843 67.898 68.868 -0.212 0.000 0.968 139 T HN 1.373 nan 8.240 nan 0.000 0.526 140 G N 2.169 110.159 108.800 -1.350 0.000 2.661 140 G HA2 0.082 4.041 3.960 -0.001 0.000 0.685 140 G HA3 0.082 4.041 3.960 -0.001 0.000 0.685 140 G C -2.958 171.643 174.900 -0.499 0.000 1.298 140 G CA -0.683 43.866 45.100 -0.919 0.000 0.855 140 G HN 0.409 nan 8.290 nan 0.000 0.560 141 P HA 0.456 nan 4.420 nan 0.000 0.274 141 P C 0.248 177.520 177.300 -0.047 0.000 1.256 141 P CA -0.563 62.544 63.100 0.011 0.000 0.795 141 P CB 0.555 32.297 31.700 0.071 0.000 1.038 142 L N 1.380 122.597 121.223 -0.010 0.000 2.456 142 L HA 0.016 4.355 4.340 -0.001 0.000 0.277 142 L C 2.031 178.876 176.870 -0.042 0.000 1.124 142 L CA -0.370 54.462 54.840 -0.013 0.000 0.880 142 L CB 0.533 42.610 42.059 0.030 0.000 1.192 142 L HN 0.231 nan 8.230 nan 0.000 0.463 143 V N 0.396 120.232 119.914 -0.129 0.000 2.490 143 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 143 V C 1.840 177.804 176.094 -0.217 0.000 1.061 143 V CA 1.285 63.459 62.300 -0.209 0.000 1.064 143 V CB -0.782 30.846 31.823 -0.324 0.000 0.670 143 V HN 0.792 nan 8.190 nan 0.000 0.461 144 H N 0.705 119.766 119.070 -0.014 0.000 2.563 144 H HA 0.222 4.776 4.556 -0.002 0.000 0.272 144 H C 1.232 176.563 175.328 0.005 0.000 1.005 144 H CA 1.158 57.204 56.048 -0.004 0.000 1.171 144 H CB 0.181 29.939 29.762 -0.007 0.000 1.351 144 H HN 0.687 nan 8.280 nan 0.000 0.602 145 E N 0.371 120.617 120.200 0.077 0.000 2.660 145 E HA 0.195 4.544 4.350 -0.001 0.000 0.216 145 E C -0.163 176.458 176.600 0.036 0.000 0.986 145 E CA -0.121 56.313 56.400 0.057 0.000 1.037 145 E CB 0.950 30.680 29.700 0.051 0.000 1.041 145 E HN 0.222 nan 8.360 nan 0.000 0.480 146 L N 2.365 123.599 121.223 0.018 0.000 2.357 146 L HA 0.189 4.528 4.340 -0.001 0.000 0.273 146 L C 0.747 177.635 176.870 0.028 0.000 1.080 146 L CA -0.841 54.004 54.840 0.009 0.000 0.803 146 L CB 0.680 42.725 42.059 -0.024 0.000 1.174 146 L HN 0.153 nan 8.230 nan 0.000 0.443 147 D N 0.545 120.966 120.400 0.035 0.000 2.369 147 D HA -0.145 4.494 4.640 -0.001 0.000 0.241 147 D C 0.662 177.012 176.300 0.083 0.000 1.271 147 D CA -0.144 53.897 54.000 0.069 0.000 0.942 147 D CB 0.882 41.720 40.800 0.064 0.000 1.129 147 D HN 0.547 nan 8.370 nan 0.000 0.476 148 Y N 0.323 120.627 120.300 0.006 0.000 2.200 148 Y HA -0.172 4.379 4.550 0.002 0.000 0.290 148 Y C 1.850 177.753 175.900 0.005 0.000 1.137 148 Y CA 1.908 60.012 58.100 0.006 0.000 1.163 148 Y CB -0.054 38.411 38.460 0.008 0.000 0.988 148 Y HN 0.300 nan 8.280 nan 0.000 0.518 149 D N 0.189 120.632 120.400 0.072 0.000 2.097 149 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 149 D C 2.145 178.392 176.300 -0.087 0.000 0.989 149 D CA 1.431 55.425 54.000 -0.010 0.000 0.827 149 D CB -0.508 40.334 40.800 0.071 0.000 0.966 149 D HN 0.380 nan 8.370 nan 0.000 0.456 150 L N 0.631 121.821 121.223 -0.055 0.000 1.994 150 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 150 L C 2.218 179.026 176.870 -0.102 0.000 1.071 150 L CA 1.334 56.138 54.840 -0.061 0.000 0.745 150 L CB -0.822 41.217 42.059 -0.033 0.000 0.892 150 L HN -0.050 nan 8.230 nan 0.000 0.431 151 L N 0.195 121.343 121.223 -0.126 0.000 2.046 151 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 151 L C 2.431 179.183 176.870 -0.197 0.000 1.077 151 L CA 1.974 56.726 54.840 -0.147 0.000 0.747 151 L CB -1.049 40.931 42.059 -0.132 0.000 0.896 151 L HN 0.546 nan 8.230 nan 0.000 0.432 152 N N -1.292 117.205 118.700 -0.339 0.000 2.223 152 N HA -0.215 4.524 4.740 -0.001 0.000 0.185 152 N C 1.817 177.216 175.510 -0.186 0.000 1.016 152 N CA 1.626 54.449 53.050 -0.378 0.000 0.863 152 N CB -0.019 38.005 38.487 -0.772 0.000 0.983 152 N HN 0.445 nan 8.380 nan 0.000 0.429 153 C N -0.172 119.046 119.300 -0.136 0.000 2.457 153 C HA 0.012 4.472 4.460 -0.001 0.000 0.278 153 C C 2.780 177.763 174.990 -0.011 0.000 1.309 153 C CA 0.064 59.053 59.018 -0.049 0.000 1.735 153 C CB -0.888 26.831 27.740 -0.036 0.000 1.992 153 C HN 0.291 nan 8.230 nan 0.000 0.493 154 V N 0.836 120.718 119.914 -0.053 0.000 2.343 154 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 154 V C 2.533 178.645 176.094 0.030 0.000 1.051 154 V CA 1.694 63.971 62.300 -0.038 0.000 1.036 154 V CB -0.556 31.213 31.823 -0.090 0.000 0.654 154 V HN 0.462 nan 8.190 nan 0.000 0.451 155 M N -0.288 119.298 119.600 -0.024 0.000 2.080 155 M HA -0.163 4.316 4.480 -0.001 0.000 0.260 155 M C 2.295 178.603 176.300 0.012 0.000 1.068 155 M CA 2.100 57.388 55.300 -0.020 0.000 1.109 155 M CB -1.753 30.812 32.600 -0.059 0.000 1.342 155 M HN 0.375 nan 8.290 nan 0.000 0.405 156 T N -0.412 114.153 114.554 0.017 0.000 2.777 156 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 156 T C 1.685 176.419 174.700 0.057 0.000 1.040 156 T CA 1.275 63.392 62.100 0.028 0.000 1.141 156 T CB -0.527 68.357 68.868 0.026 0.000 0.868 156 T HN 0.387 nan 8.240 nan 0.000 0.444 157 Y N 1.639 121.917 120.300 -0.036 0.000 2.207 157 Y HA -0.127 4.422 4.550 -0.002 0.000 0.287 157 Y C 1.855 177.716 175.900 -0.064 0.000 1.156 157 Y CA 1.207 59.287 58.100 -0.033 0.000 1.182 157 Y CB -0.431 38.019 38.460 -0.017 0.000 0.979 157 Y HN 0.155 nan 8.280 nan 0.000 0.521 158 L N -0.287 120.988 121.223 0.088 0.000 2.131 158 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 158 L C 2.356 179.175 176.870 -0.085 0.000 1.087 158 L CA 1.279 56.109 54.840 -0.016 0.000 0.767 158 L CB -0.492 41.590 42.059 0.038 0.000 0.917 158 L HN 0.186 nan 8.230 nan 0.000 0.441 159 E N 0.416 120.585 120.200 -0.052 0.000 2.077 159 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 159 E C 2.077 178.630 176.600 -0.078 0.000 0.989 159 E CA 1.149 57.521 56.400 -0.046 0.000 0.800 159 E CB -0.110 29.577 29.700 -0.022 0.000 0.746 159 E HN 0.317 nan 8.360 nan 0.000 0.452 160 K N 1.247 121.578 120.400 -0.115 0.000 2.113 160 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 160 K C 1.741 178.160 176.600 -0.301 0.000 1.047 160 K CA 1.319 57.523 56.287 -0.138 0.000 0.928 160 K CB 0.012 32.432 32.500 -0.132 0.000 0.716 160 K HN -0.044 nan 8.250 nan 0.000 0.446 161 R N -1.165 119.038 120.500 -0.494 0.000 2.320 161 R HA 0.061 4.400 4.340 -0.001 0.000 0.211 161 R C 0.922 177.077 176.300 -0.241 0.000 0.931 161 R CA 0.492 56.127 56.100 -0.776 0.000 1.071 161 R CB 0.463 30.280 30.300 -0.806 0.000 1.025 161 R HN 0.539 nan 8.270 nan 0.000 0.495 162 G N 0.110 108.888 108.800 -0.036 0.000 2.175 162 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 162 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 162 G C 0.182 175.216 174.900 0.223 0.000 0.982 162 G CA -0.033 45.190 45.100 0.205 0.000 0.641 162 G HN 0.159 nan 8.290 nan 0.000 0.527 163 V N 2.981 122.961 119.914 0.109 0.000 2.229 163 V HA 0.492 4.611 4.120 -0.001 0.000 0.245 163 V C 0.374 176.449 176.094 -0.031 0.000 1.243 163 V CA 0.491 62.792 62.300 0.001 0.000 1.176 163 V CB 0.003 31.823 31.823 -0.006 0.000 1.323 163 V HN 0.626 nan 8.190 nan 0.000 0.499 164 D N 1.486 121.861 120.400 -0.041 0.000 2.837 164 D HA 0.268 4.908 4.640 -0.001 0.000 0.294 164 D C 0.748 177.016 176.300 -0.053 0.000 1.158 164 D CA -0.820 53.159 54.000 -0.036 0.000 1.073 164 D CB 0.847 41.640 40.800 -0.012 0.000 1.419 164 D HN 0.092 nan 8.370 nan 0.000 0.584 165 E N -0.586 119.590 120.200 -0.040 0.000 2.204 165 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 165 E C 1.467 178.037 176.600 -0.050 0.000 0.989 165 E CA 0.793 57.165 56.400 -0.046 0.000 0.824 165 E CB 0.060 29.742 29.700 -0.030 0.000 0.756 165 E HN 0.380 nan 8.360 nan 0.000 0.477 166 K N 0.906 121.284 120.400 -0.036 0.000 2.155 166 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 166 K C 2.094 178.667 176.600 -0.045 0.000 1.052 166 K CA 0.420 56.690 56.287 -0.028 0.000 0.948 166 K CB 0.021 32.515 32.500 -0.010 0.000 0.728 166 K HN 0.002 nan 8.250 nan 0.000 0.448 167 L N 0.190 121.361 121.223 -0.087 0.000 2.109 167 L HA 0.096 4.435 4.340 -0.001 0.000 0.207 167 L C 2.015 178.801 176.870 -0.139 0.000 1.086 167 L CA 2.034 56.776 54.840 -0.164 0.000 0.760 167 L CB -0.905 40.983 42.059 -0.285 0.000 0.910 167 L HN 0.233 nan 8.230 nan 0.000 0.437 168 G N -1.048 107.668 108.800 -0.140 0.000 2.440 168 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 168 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 168 G C 1.512 176.294 174.900 -0.197 0.000 1.154 168 G CA 0.817 45.817 45.100 -0.168 0.000 0.767 168 G HN 0.531 nan 8.290 nan 0.000 0.552 169 E N -0.552 119.566 120.200 -0.136 0.000 2.110 169 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 169 E C 2.042 178.544 176.600 -0.164 0.000 0.988 169 E CA 0.717 57.032 56.400 -0.142 0.000 0.804 169 E CB -0.243 29.415 29.700 -0.070 0.000 0.745 169 E HN 0.435 nan 8.360 nan 0.000 0.458 170 F N 0.538 120.346 119.950 -0.238 0.000 2.134 170 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 170 F C 1.934 177.533 175.800 -0.335 0.000 1.097 170 F CA 1.170 59.027 58.000 -0.238 0.000 1.264 170 F CB -0.321 38.539 39.000 -0.234 0.000 1.001 170 F HN -0.133 nan 8.300 nan 0.000 0.479 171 V N -0.172 119.440 119.914 -0.503 0.000 2.343 171 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 171 V C 2.405 178.010 176.094 -0.816 0.000 1.051 171 V CA 1.687 63.475 62.300 -0.854 0.000 1.036 171 V CB -0.685 30.704 31.823 -0.724 0.000 0.654 171 V HN 0.308 nan 8.190 nan 0.000 0.451 172 V N -0.278 119.187 119.914 -0.749 0.000 2.295 172 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 172 V C 2.270 177.774 176.094 -0.984 0.000 1.049 172 V CA 2.001 63.672 62.300 -1.048 0.000 1.024 172 V CB -0.499 30.752 31.823 -0.954 0.000 0.648 172 V HN 0.436 nan 8.190 nan 0.000 0.447 173 L N -1.553 119.304 121.223 -0.610 0.000 2.056 173 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 173 L C 2.470 179.173 176.870 -0.278 0.000 1.078 173 L CA 1.847 56.485 54.840 -0.336 0.000 0.749 173 L CB -0.668 41.273 42.059 -0.196 0.000 0.901 173 L HN 0.352 nan 8.230 nan 0.000 0.433 174 Y N 0.355 120.283 120.300 -0.620 0.000 2.224 174 Y HA -0.280 4.269 4.550 -0.002 0.000 0.289 174 Y C 2.805 178.584 175.900 -0.202 0.000 1.146 174 Y CA 1.802 59.603 58.100 -0.498 0.000 1.182 174 Y CB -0.016 37.866 38.460 -0.964 0.000 0.983 174 Y HN 0.076 nan 8.280 nan 0.000 0.524 175 S N -0.144 115.447 115.700 -0.182 0.000 2.355 175 S HA -0.149 4.320 4.470 -0.001 0.000 0.222 175 S C 1.703 176.319 174.600 0.027 0.000 1.031 175 S CA 1.295 59.452 58.200 -0.071 0.000 0.993 175 S CB -0.589 62.519 63.200 -0.153 0.000 0.859 175 S HN 0.403 nan 8.310 nan 0.000 0.453 176 F N 0.311 120.230 119.950 -0.051 0.000 2.126 176 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 176 F C 2.041 177.822 175.800 -0.031 0.000 1.096 176 F CA 0.148 58.127 58.000 -0.034 0.000 1.255 176 F CB -1.242 37.736 39.000 -0.038 0.000 0.997 176 F HN 0.388 nan 8.300 nan 0.000 0.479 177 W N 0.779 122.061 121.300 -0.031 0.000 2.381 177 W HA -0.035 4.624 4.660 -0.002 0.000 0.301 177 W C 2.326 178.753 176.519 -0.154 0.000 1.205 177 W CA 2.272 59.537 57.345 -0.133 0.000 1.285 177 W CB -0.510 28.788 29.460 -0.270 0.000 1.133 177 W HN -0.055 nan 8.180 nan 0.000 0.521 178 A N 0.163 122.749 122.820 -0.390 0.000 1.968 178 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 178 A C 1.778 179.190 177.584 -0.287 0.000 1.169 178 A CA 1.664 53.373 52.037 -0.546 0.000 0.638 178 A CB -0.709 18.162 19.000 -0.215 0.000 0.812 178 A HN 0.450 nan 8.150 nan 0.000 0.446 179 E N -0.795 119.334 120.200 -0.117 0.000 2.110 179 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 179 E C 2.185 178.746 176.600 -0.064 0.000 0.988 179 E CA 1.371 57.743 56.400 -0.047 0.000 0.804 179 E CB -0.101 29.611 29.700 0.020 0.000 0.745 179 E HN 0.663 nan 8.360 nan 0.000 0.458 180 Q N 0.655 120.388 119.800 -0.112 0.000 2.124 180 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 180 Q C 1.970 177.908 176.000 -0.102 0.000 0.977 180 Q CA 1.489 57.253 55.803 -0.065 0.000 0.850 180 Q CB 0.071 28.758 28.738 -0.086 0.000 0.901 180 Q HN 0.141 nan 8.270 nan 0.000 0.429 181 Q N 0.263 119.876 119.800 -0.313 0.000 2.049 181 Q HA -0.097 4.242 4.340 -0.001 0.000 0.198 181 Q C 1.625 177.546 176.000 -0.131 0.000 0.971 181 Q CA 1.526 57.146 55.803 -0.305 0.000 0.833 181 Q CB -0.268 28.119 28.738 -0.585 0.000 0.896 181 Q HN 0.521 nan 8.270 nan 0.000 0.434 182 D N -0.240 120.107 120.400 -0.088 0.000 2.178 182 D HA -0.139 4.500 4.640 -0.001 0.000 0.202 182 D C 1.775 178.143 176.300 0.114 0.000 0.974 182 D CA 0.650 54.661 54.000 0.018 0.000 0.841 182 D CB -0.259 40.559 40.800 0.030 0.000 0.953 182 D HN 0.226 nan 8.370 nan 0.000 0.478 183 Y N 2.051 122.328 120.300 -0.039 0.000 2.224 183 Y HA -0.155 4.394 4.550 -0.001 0.000 0.289 183 Y C 1.958 177.928 175.900 0.117 0.000 1.146 183 Y CA 1.403 59.500 58.100 -0.006 0.000 1.182 183 Y CB -0.156 38.249 38.460 -0.092 0.000 0.983 183 Y HN -0.033 nan 8.280 nan 0.000 0.524 184 E N -0.271 119.874 120.200 -0.093 0.000 2.072 184 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 184 E C 2.374 178.927 176.600 -0.080 0.000 0.985 184 E CA 0.942 57.245 56.400 -0.161 0.000 0.801 184 E CB -0.287 29.360 29.700 -0.089 0.000 0.750 184 E HN 0.537 nan 8.360 nan 0.000 0.452 185 A N 0.666 123.480 122.820 -0.010 0.000 1.933 185 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 185 A C 1.849 179.458 177.584 0.043 0.000 1.175 185 A CA 1.181 53.226 52.037 0.013 0.000 0.628 185 A CB -0.949 18.069 19.000 0.030 0.000 0.814 185 A HN 0.524 nan 8.150 nan 0.000 0.444 186 W N 0.565 121.799 121.300 -0.109 0.000 2.358 186 W HA -0.144 4.516 4.660 -0.001 0.000 0.303 186 W C 1.715 178.144 176.519 -0.150 0.000 1.208 186 W CA 1.846 59.131 57.345 -0.100 0.000 1.274 186 W CB -0.202 29.242 29.460 -0.027 0.000 1.138 186 W HN 0.251 nan 8.180 nan 0.000 0.515 187 L N -0.319 120.909 121.223 0.009 0.000 2.093 187 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 187 L C 2.435 179.184 176.870 -0.201 0.000 1.085 187 L CA 1.749 56.489 54.840 -0.166 0.000 0.755 187 L CB -1.176 40.755 42.059 -0.213 0.000 0.904 187 L HN -0.081 nan 8.230 nan 0.000 0.435 188 T N -1.323 113.147 114.554 -0.139 0.000 2.777 188 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 188 T C 1.888 176.523 174.700 -0.109 0.000 1.040 188 T CA 1.872 63.911 62.100 -0.100 0.000 1.141 188 T CB -0.217 68.615 68.868 -0.060 0.000 0.868 188 T HN 0.337 nan 8.240 nan 0.000 0.444 189 T N 2.071 116.535 114.554 -0.151 0.000 2.777 189 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 189 T C 2.001 176.566 174.700 -0.226 0.000 1.040 189 T CA 1.349 63.362 62.100 -0.145 0.000 1.141 189 T CB -0.372 68.373 68.868 -0.206 0.000 0.868 189 T HN 0.210 nan 8.240 nan 0.000 0.444 190 M N 2.237 121.557 119.600 -0.467 0.000 2.082 190 M HA -0.120 4.359 4.480 -0.001 0.000 0.258 190 M C 2.016 178.195 176.300 -0.201 0.000 1.069 190 M CA 1.582 56.575 55.300 -0.510 0.000 1.102 190 M CB -0.603 31.524 32.600 -0.788 0.000 1.336 190 M HN 0.173 nan 8.290 nan 0.000 0.404 191 N N 0.002 118.609 118.700 -0.155 0.000 2.166 191 N HA -0.240 4.499 4.740 -0.001 0.000 0.186 191 N C 1.840 177.347 175.510 -0.006 0.000 1.019 191 N CA 1.598 54.607 53.050 -0.068 0.000 0.856 191 N CB -0.215 38.232 38.487 -0.068 0.000 0.993 191 N HN 0.526 nan 8.380 nan 0.000 0.426 192 K N -0.509 119.907 120.400 0.027 0.000 2.097 192 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 192 K C 1.789 178.447 176.600 0.098 0.000 1.049 192 K CA 1.006 57.330 56.287 0.062 0.000 0.933 192 K CB -0.156 32.394 32.500 0.084 0.000 0.717 192 K HN 0.057 nan 8.250 nan 0.000 0.442 193 F N 0.743 120.630 119.950 -0.104 0.000 2.186 193 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 193 F C 2.229 177.984 175.800 -0.076 0.000 1.090 193 F CA 1.121 59.066 58.000 -0.091 0.000 1.307 193 F CB -0.443 38.488 39.000 -0.114 0.000 1.019 193 F HN 0.076 nan 8.300 nan 0.000 0.489 194 A N -1.182 121.701 122.820 0.104 0.000 2.235 194 A HA 0.138 4.457 4.320 -0.001 0.000 0.208 194 A C 1.261 178.847 177.584 0.004 0.000 1.172 194 A CA 0.434 52.492 52.037 0.035 0.000 0.786 194 A CB -0.593 18.412 19.000 0.009 0.000 0.804 194 A HN 0.223 nan 8.150 nan 0.000 0.479 195 S N 0.000 115.697 115.700 -0.005 0.000 2.498 195 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 195 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 195 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517