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 3fme_1_A DATA FIRST_RESID 46 DATA SEQUENCE MEVKADDLEP IMELGRGAYG VVEKMRHVPS GQIMAVKRIR XXXNSQEQKR DATA SEQUENCE LLMDLDISMR TVDCPFTVTF YGALFREGDV WICMELMDTS LDKFYKQVID DATA SEQUENCE KGQTIPEDIL GKIAVSIVKA LEHLHSKLSV IHRDVKPSNV LINALGQVKM DATA SEQUENCE CDFXXXXXXX XXXXXXXXAG CKPYMAPERI NPELNQXXYS VKSDIWSLGI DATA SEQUENCE TMIELAILRF PYDSWGTPFQ QLKQVVEEPS PQLPADKFSA EFVDFTSQCL DATA SEQUENCE KKNSKERPTY PELMQHPFFT LHESKGTDVA SFVKLILG 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.307 176.300 0.011 0.000 1.140 46 M CA 0.000 55.310 55.300 0.017 0.000 0.988 46 M CB 0.000 32.620 32.600 0.034 0.000 1.302 47 E N 0.509 120.722 120.200 0.023 0.000 2.290 47 E HA 0.742 5.093 4.350 0.000 0.000 0.277 47 E C -0.131 176.481 176.600 0.021 0.000 1.035 47 E CA -0.157 56.257 56.400 0.023 0.000 0.873 47 E CB -0.178 29.541 29.700 0.031 0.000 1.029 47 E HN 2.487 nan 8.360 nan 0.000 0.419 48 V N 0.800 120.714 119.914 0.001 0.000 2.432 48 V HA 0.772 4.892 4.120 0.000 0.000 0.275 48 V C 0.640 176.760 176.094 0.044 0.000 1.043 48 V CA -0.244 62.047 62.300 -0.014 0.000 0.925 48 V CB 0.597 32.381 31.823 -0.065 0.000 0.985 48 V HN 1.018 nan 8.190 nan 0.000 0.466 49 K N 3.361 123.812 120.400 0.084 0.000 2.130 49 K HA 0.769 5.089 4.320 0.000 0.000 0.268 49 K C 1.024 177.675 176.600 0.085 0.000 0.983 49 K CA 0.025 56.350 56.287 0.065 0.000 0.893 49 K CB 1.361 33.900 32.500 0.064 0.000 1.066 49 K HN 2.036 nan 8.250 nan 0.000 0.450 50 A N 0.923 123.747 122.820 0.007 0.000 2.015 50 A HA 0.059 4.379 4.320 0.000 0.000 0.219 50 A C 2.021 179.650 177.584 0.076 0.000 1.163 50 A CA 2.201 54.240 52.037 0.002 0.000 0.646 50 A CB -0.858 17.934 19.000 -0.347 0.000 0.806 50 A HN 1.064 nan 8.150 nan 0.000 0.448 51 D N -1.362 119.063 120.400 0.042 0.000 2.363 51 D HA 0.306 4.946 4.640 0.000 0.000 0.226 51 D C 0.897 177.240 176.300 0.071 0.000 1.020 51 D CA 1.181 55.211 54.000 0.050 0.000 0.892 51 D CB -0.828 39.986 40.800 0.023 0.000 0.900 51 D HN 0.695 nan 8.370 nan 0.000 0.531 52 D N -0.285 120.180 120.400 0.107 0.000 2.593 52 D HA 0.547 5.187 4.640 0.000 0.000 0.241 52 D C 0.267 176.668 176.300 0.168 0.000 1.257 52 D CA -0.331 53.736 54.000 0.111 0.000 0.828 52 D CB -0.085 40.787 40.800 0.120 0.000 1.049 52 D HN 0.400 nan 8.370 nan 0.000 0.490 53 L N 0.720 122.046 121.223 0.171 0.000 2.406 53 L HA 0.379 4.719 4.340 0.000 0.000 0.270 53 L C -0.405 176.542 176.870 0.128 0.000 0.982 53 L CA -0.638 54.309 54.840 0.179 0.000 0.843 53 L CB 2.532 44.731 42.059 0.234 0.000 1.225 53 L HN 0.185 nan 8.230 nan 0.000 0.412 54 E N 5.651 125.903 120.200 0.086 0.000 2.115 54 E HA 0.339 4.689 4.350 0.000 0.000 0.282 54 E C -2.403 174.222 176.600 0.041 0.000 0.987 54 E CA -1.854 54.581 56.400 0.058 0.000 0.797 54 E CB 1.470 31.193 29.700 0.038 0.000 1.086 54 E HN 0.206 nan 8.360 nan 0.000 0.397 55 P HA 0.014 nan 4.420 nan 0.000 0.266 55 P C -0.098 177.205 177.300 0.005 0.000 1.195 55 P CA 0.494 63.597 63.100 0.005 0.000 0.768 55 P CB 0.746 32.448 31.700 0.003 0.000 0.838 56 I N 0.413 120.981 120.570 -0.004 0.000 3.739 56 I HA 0.190 4.360 4.170 0.000 0.000 0.272 56 I C 0.687 176.799 176.117 -0.008 0.000 1.167 56 I CA 0.560 61.858 61.300 -0.002 0.000 1.386 56 I CB 0.446 38.446 38.000 0.001 0.000 1.490 56 I HN 0.264 nan 8.210 nan 0.000 0.452 57 M N 0.758 120.349 119.600 -0.015 0.000 2.465 57 M HA 0.464 4.944 4.480 0.000 0.000 0.284 57 M C -1.660 174.622 176.300 -0.029 0.000 1.212 57 M CA -0.715 54.575 55.300 -0.018 0.000 0.910 57 M CB 1.728 34.321 32.600 -0.013 0.000 1.725 57 M HN 0.248 nan 8.290 nan 0.000 0.477 58 E N 1.632 121.814 120.200 -0.031 0.000 2.283 58 E HA 0.507 4.857 4.350 0.000 0.000 0.278 58 E C -0.003 176.577 176.600 -0.033 0.000 1.027 58 E CA -0.311 56.066 56.400 -0.040 0.000 0.843 58 E CB 1.271 30.949 29.700 -0.038 0.000 1.062 58 E HN 0.850 nan 8.360 nan 0.000 0.401 59 L N 2.884 124.084 121.223 -0.039 0.000 2.388 59 L HA 0.426 4.766 4.340 0.000 0.000 0.209 59 L C 0.943 177.796 176.870 -0.028 0.000 1.061 59 L CA 0.489 55.311 54.840 -0.030 0.000 0.834 59 L CB 0.481 42.521 42.059 -0.032 0.000 1.029 59 L HN 0.675 nan 8.230 nan 0.000 0.473 60 G N -0.629 108.150 108.800 -0.035 0.000 2.655 60 G HA2 0.579 4.539 3.960 0.000 0.000 0.296 60 G HA3 0.579 4.539 3.960 0.000 0.000 0.296 60 G C -1.478 173.400 174.900 -0.036 0.000 1.485 60 G CA -0.399 44.683 45.100 -0.030 0.000 0.869 60 G HN 0.037 nan 8.290 nan 0.000 0.540 61 R N -0.716 119.767 120.500 -0.028 0.000 2.540 61 R HA 0.973 5.313 4.340 0.000 0.000 0.287 61 R C 0.494 176.781 176.300 -0.022 0.000 0.980 61 R CA 0.068 56.151 56.100 -0.028 0.000 0.966 61 R CB 1.629 31.916 30.300 -0.021 0.000 1.106 61 R HN 2.132 nan 8.270 nan 0.000 0.480 62 G N -1.581 107.206 108.800 -0.021 0.000 2.818 62 G HA2 0.550 4.510 3.960 0.000 0.000 0.286 62 G HA3 0.550 4.510 3.960 0.000 0.000 0.286 62 G C 0.851 175.744 174.900 -0.011 0.000 1.364 62 G CA 0.274 45.365 45.100 -0.016 0.000 0.938 62 G HN 1.169 nan 8.290 nan 0.000 0.490 63 A N -1.561 121.255 122.820 -0.007 0.000 1.930 63 A HA 0.258 4.578 4.320 0.000 0.000 0.217 63 A C 2.387 179.971 177.584 -0.002 0.000 1.175 63 A CA 2.566 54.602 52.037 -0.002 0.000 0.627 63 A CB -1.254 17.747 19.000 0.001 0.000 0.815 63 A HN 1.537 nan 8.150 nan 0.000 0.443 64 Y N -0.993 119.303 120.300 -0.006 0.000 2.109 64 Y HA 0.328 4.878 4.550 0.000 0.000 0.285 64 Y C 1.574 177.471 175.900 -0.004 0.000 1.131 64 Y CA 1.480 59.578 58.100 -0.004 0.000 1.121 64 Y CB -0.915 37.539 38.460 -0.011 0.000 0.987 64 Y HN 0.860 nan 8.280 nan 0.000 0.495 65 G N -1.993 106.798 108.800 -0.016 0.000 2.428 65 G HA2 0.491 4.452 3.960 0.000 0.000 0.305 65 G HA3 0.491 4.452 3.960 0.000 0.000 0.305 65 G C -1.065 173.809 174.900 -0.043 0.000 1.260 65 G CA 0.101 45.187 45.100 -0.023 0.000 0.853 65 G HN 1.211 nan 8.290 nan 0.000 0.480 66 V N -1.785 118.090 119.914 -0.065 0.000 2.617 66 V HA 0.861 4.981 4.120 0.000 0.000 0.298 66 V C -0.270 175.752 176.094 -0.120 0.000 1.048 66 V CA -0.934 61.316 62.300 -0.083 0.000 0.964 66 V CB 1.430 33.203 31.823 -0.084 0.000 1.004 66 V HN 0.778 nan 8.190 nan 0.000 0.466 67 V N 2.932 122.784 119.914 -0.104 0.000 2.444 67 V HA 0.779 4.899 4.120 0.000 0.000 0.294 67 V C 0.298 176.327 176.094 -0.108 0.000 1.022 67 V CA 0.415 62.646 62.300 -0.115 0.000 0.850 67 V CB 1.255 33.029 31.823 -0.081 0.000 0.992 67 V HN 1.329 nan 8.190 nan 0.000 0.426 68 E N 3.546 123.664 120.200 -0.138 0.000 2.212 68 E HA 0.587 4.937 4.350 0.000 0.000 0.268 68 E C -0.455 176.094 176.600 -0.085 0.000 0.902 68 E CA -1.064 55.268 56.400 -0.114 0.000 0.779 68 E CB 1.820 31.430 29.700 -0.150 0.000 1.172 68 E HN 0.694 nan 8.360 nan 0.000 0.409 69 K N 1.693 122.062 120.400 -0.052 0.000 2.368 69 K HA 0.535 4.855 4.320 0.000 0.000 0.282 69 K C -0.534 176.053 176.600 -0.022 0.000 1.035 69 K CA 0.118 56.389 56.287 -0.027 0.000 0.973 69 K CB 0.294 32.785 32.500 -0.015 0.000 0.957 69 K HN 0.666 nan 8.250 nan 0.000 0.474 70 M N 3.192 122.791 119.600 -0.001 0.000 2.465 70 M HA 0.259 4.739 4.480 0.000 0.000 0.284 70 M C -1.100 175.227 176.300 0.046 0.000 1.212 70 M CA -0.838 54.471 55.300 0.015 0.000 0.910 70 M CB 2.610 35.212 32.600 0.004 0.000 1.725 70 M HN 0.546 nan 8.290 nan 0.000 0.477 71 R N 1.352 121.884 120.500 0.054 0.000 2.265 71 R HA 0.289 4.629 4.340 0.000 0.000 0.328 71 R C -0.692 175.673 176.300 0.108 0.000 0.969 71 R CA -0.383 55.756 56.100 0.064 0.000 0.832 71 R CB 0.774 31.094 30.300 0.034 0.000 1.139 71 R HN 0.754 nan 8.270 nan 0.000 0.457 72 H N 5.016 124.088 119.070 0.003 0.000 3.330 72 H HA 0.060 4.616 4.556 0.001 0.000 0.260 72 H C 1.264 176.586 175.328 -0.010 0.000 1.439 72 H CA 0.253 56.300 56.048 -0.002 0.000 1.540 72 H CB 0.800 30.543 29.762 -0.032 0.000 1.698 72 H HN 0.750 nan 8.280 nan 0.000 0.516 73 V N 5.575 125.421 119.914 -0.113 0.000 2.469 73 V HA -0.186 3.934 4.120 0.000 0.000 0.251 73 V C -0.469 175.499 176.094 -0.209 0.000 1.064 73 V CA 1.384 63.610 62.300 -0.124 0.000 1.066 73 V CB -1.199 30.587 31.823 -0.062 0.000 0.667 73 V HN 0.563 nan 8.190 nan 0.000 0.461 74 P HA -0.111 nan 4.420 nan 0.000 0.215 74 P C 2.013 179.148 177.300 -0.276 0.000 1.157 74 P CA 2.186 65.093 63.100 -0.321 0.000 0.863 74 P CB -0.072 31.399 31.700 -0.383 0.000 0.787 75 S N -2.180 113.289 115.700 -0.385 0.000 2.528 75 S HA 0.248 4.718 4.470 0.000 0.000 0.219 75 S C 1.785 176.334 174.600 -0.085 0.000 0.985 75 S CA 0.599 58.716 58.200 -0.139 0.000 0.914 75 S CB -0.996 62.219 63.200 0.025 0.000 0.776 75 S HN 0.289 nan 8.310 nan 0.000 0.526 76 G N 0.935 109.672 108.800 -0.105 0.000 2.189 76 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 76 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 76 G C -0.063 174.829 174.900 -0.012 0.000 0.975 76 G CA 0.455 45.526 45.100 -0.049 0.000 0.644 76 G HN 0.772 nan 8.290 nan 0.000 0.537 77 Q N 0.317 120.122 119.800 0.007 0.000 2.297 77 Q HA 0.500 4.840 4.340 0.000 0.000 0.267 77 Q C 0.505 176.527 176.000 0.036 0.000 1.006 77 Q CA -0.358 55.446 55.803 0.002 0.000 0.896 77 Q CB 0.218 28.916 28.738 -0.066 0.000 1.186 77 Q HN 0.488 nan 8.270 nan 0.000 0.392 78 I N 5.330 125.920 120.570 0.035 0.000 2.395 78 I HA 0.221 4.391 4.170 0.000 0.000 0.289 78 I C 0.074 176.244 176.117 0.088 0.000 1.023 78 I CA 0.057 61.388 61.300 0.052 0.000 1.350 78 I CB 0.788 38.809 38.000 0.036 0.000 1.409 78 I HN 0.606 nan 8.210 nan 0.000 0.507 79 M N 4.953 124.612 119.600 0.098 0.000 2.658 79 M HA 0.653 5.133 4.480 0.000 0.000 0.295 79 M C -0.771 175.569 176.300 0.068 0.000 1.248 79 M CA -0.822 54.567 55.300 0.148 0.000 0.843 79 M CB 2.261 34.979 32.600 0.197 0.000 1.749 79 M HN 0.541 nan 8.290 nan 0.000 0.464 80 A N 1.624 124.470 122.820 0.044 0.000 2.260 80 A HA 0.711 5.031 4.320 0.000 0.000 0.314 80 A C -0.776 176.784 177.584 -0.041 0.000 1.257 80 A CA -0.602 51.425 52.037 -0.017 0.000 0.871 80 A CB 0.470 19.450 19.000 -0.034 0.000 1.166 80 A HN 0.584 nan 8.150 nan 0.000 0.522 81 V N 3.388 123.251 119.914 -0.085 0.000 2.448 81 V HA 0.367 4.487 4.120 0.000 0.000 0.295 81 V C 0.130 176.097 176.094 -0.212 0.000 1.025 81 V CA -0.674 61.543 62.300 -0.138 0.000 0.859 81 V CB 1.645 33.359 31.823 -0.181 0.000 0.988 81 V HN 0.906 nan 8.190 nan 0.000 0.431 82 K N 4.095 124.383 120.400 -0.186 0.000 2.253 82 K HA 0.524 4.844 4.320 0.000 0.000 0.277 82 K C -0.456 175.996 176.600 -0.247 0.000 1.053 82 K CA -0.532 55.645 56.287 -0.182 0.000 0.892 82 K CB 0.843 33.278 32.500 -0.109 0.000 1.102 82 K HN 0.513 nan 8.250 nan 0.000 0.469 83 R N 2.545 122.868 120.500 -0.296 0.000 2.229 83 R HA 0.679 5.020 4.340 0.000 0.000 0.332 83 R C -0.208 176.039 176.300 -0.088 0.000 0.989 83 R CA -0.048 55.883 56.100 -0.282 0.000 0.842 83 R CB 0.518 30.574 30.300 -0.407 0.000 1.119 83 R HN 0.648 nan 8.270 nan 0.000 0.456 84 I N -0.296 120.271 120.570 -0.004 0.000 2.656 84 I HA 0.882 5.052 4.170 0.000 0.000 0.292 84 I C 0.624 176.780 176.117 0.065 0.000 1.144 84 I CA -1.239 60.071 61.300 0.017 0.000 1.038 84 I CB 1.110 39.108 38.000 -0.003 0.000 1.244 84 I HN 1.027 nan 8.210 nan 0.000 0.420 90 S N -0.071 115.554 115.700 -0.124 0.000 2.371 90 S HA 0.264 4.734 4.470 0.000 0.000 0.221 90 S C 2.353 176.885 174.600 -0.113 0.000 1.036 90 S CA 2.732 60.847 58.200 -0.141 0.000 0.965 90 S CB -0.715 62.425 63.200 -0.101 0.000 0.845 90 S HN 1.271 nan 8.310 nan 0.000 0.475 91 Q N -0.145 119.612 119.800 -0.073 0.000 2.167 91 Q HA 0.095 4.435 4.340 0.000 0.000 0.202 91 Q C 2.095 178.070 176.000 -0.043 0.000 0.970 91 Q CA 2.122 57.895 55.803 -0.049 0.000 0.855 91 Q CB -1.764 26.955 28.738 -0.032 0.000 0.911 91 Q HN 0.939 nan 8.270 nan 0.000 0.438 92 E N -0.100 120.069 120.200 -0.051 0.000 2.072 92 E HA -0.109 4.241 4.350 0.000 0.000 0.191 92 E C 2.282 178.862 176.600 -0.033 0.000 0.985 92 E CA 2.212 58.593 56.400 -0.031 0.000 0.801 92 E CB -1.279 28.405 29.700 -0.026 0.000 0.750 92 E HN 0.951 nan 8.360 nan 0.000 0.452 93 Q N -0.064 119.656 119.800 -0.134 0.000 2.084 93 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 93 Q C 2.676 178.660 176.000 -0.028 0.000 0.978 93 Q CA 3.341 59.008 55.803 -0.227 0.000 0.844 93 Q CB -1.421 26.865 28.738 -0.753 0.000 0.898 93 Q HN 0.881 nan 8.270 nan 0.000 0.426 94 K N 1.067 121.438 120.400 -0.048 0.000 2.032 94 K HA -0.180 4.140 4.320 0.000 0.000 0.209 94 K C 2.185 178.810 176.600 0.042 0.000 1.048 94 K CA 1.919 58.209 56.287 0.006 0.000 0.927 94 K CB -0.752 31.739 32.500 -0.015 0.000 0.712 94 K HN 0.717 nan 8.250 nan 0.000 0.441 95 R N 0.073 120.593 120.500 0.034 0.000 2.081 95 R HA -0.027 4.313 4.340 0.000 0.000 0.235 95 R C 2.734 179.072 176.300 0.063 0.000 1.131 95 R CA 1.899 58.023 56.100 0.040 0.000 0.960 95 R CB -1.035 29.282 30.300 0.028 0.000 0.856 95 R HN 0.359 nan 8.270 nan 0.000 0.436 96 L N 0.942 122.222 121.223 0.095 0.000 1.989 96 L HA -0.059 4.281 4.340 0.000 0.000 0.211 96 L C 2.548 179.484 176.870 0.109 0.000 1.071 96 L CA 2.379 57.287 54.840 0.114 0.000 0.749 96 L CB -1.703 40.463 42.059 0.178 0.000 0.890 96 L HN 0.529 nan 8.230 nan 0.000 0.431 97 L N -1.399 119.918 121.223 0.156 0.000 2.081 97 L HA -0.297 4.043 4.340 0.000 0.000 0.212 97 L C 2.664 179.579 176.870 0.076 0.000 1.080 97 L CA 2.411 57.326 54.840 0.125 0.000 0.754 97 L CB -0.104 42.065 42.059 0.183 0.000 0.893 97 L HN 0.679 nan 8.230 nan 0.000 0.433 98 M N -0.667 118.974 119.600 0.067 0.000 2.123 98 M HA -0.206 4.275 4.480 0.000 0.000 0.263 98 M C 1.676 177.998 176.300 0.037 0.000 1.069 98 M CA 1.913 57.241 55.300 0.046 0.000 1.133 98 M CB -0.233 32.389 32.600 0.038 0.000 1.356 98 M HN 0.265 nan 8.290 nan 0.000 0.415 99 D N 0.632 121.055 120.400 0.038 0.000 2.149 99 D HA -0.158 4.482 4.640 0.000 0.000 0.198 99 D C 2.037 178.353 176.300 0.027 0.000 0.990 99 D CA 1.207 55.225 54.000 0.030 0.000 0.839 99 D CB -0.323 40.495 40.800 0.030 0.000 0.948 99 D HN 0.396 nan 8.370 nan 0.000 0.460 100 L N 0.666 121.908 121.223 0.031 0.000 1.961 100 L HA -0.209 4.131 4.340 0.000 0.000 0.210 100 L C 2.289 179.174 176.870 0.025 0.000 1.072 100 L CA 1.355 56.209 54.840 0.025 0.000 0.749 100 L CB -0.377 41.696 42.059 0.024 0.000 0.889 100 L HN -0.054 nan 8.230 nan 0.000 0.432 101 D N 0.186 120.604 120.400 0.030 0.000 2.191 101 D HA -0.245 4.396 4.640 0.000 0.000 0.195 101 D C 2.029 178.345 176.300 0.026 0.000 1.003 101 D CA 1.532 55.549 54.000 0.030 0.000 0.867 101 D CB -0.056 40.763 40.800 0.032 0.000 0.926 101 D HN 0.339 nan 8.370 nan 0.000 0.450 102 I N -0.431 120.153 120.570 0.024 0.000 2.353 102 I HA -0.182 3.988 4.170 0.000 0.000 0.248 102 I C 2.427 178.555 176.117 0.019 0.000 1.119 102 I CA 0.464 61.776 61.300 0.020 0.000 1.417 102 I CB -0.194 37.816 38.000 0.017 0.000 1.078 102 I HN -0.057 nan 8.210 nan 0.000 0.421 103 S N 0.895 116.606 115.700 0.019 0.000 2.343 103 S HA -0.294 4.177 4.470 0.000 0.000 0.219 103 S C 2.621 177.238 174.600 0.028 0.000 1.033 103 S CA 2.288 60.499 58.200 0.019 0.000 1.014 103 S CB -0.754 62.456 63.200 0.016 0.000 0.915 103 S HN 0.499 nan 8.310 nan 0.000 0.435 104 M N 1.643 121.259 119.600 0.027 0.000 2.103 104 M HA -0.171 4.309 4.480 0.000 0.000 0.255 104 M C 2.210 178.529 176.300 0.033 0.000 1.074 104 M CA 2.501 57.819 55.300 0.029 0.000 1.090 104 M CB -1.807 30.809 32.600 0.027 0.000 1.325 104 M HN 0.335 nan 8.290 nan 0.000 0.403 105 R N -0.271 120.247 120.500 0.030 0.000 2.193 105 R HA -0.073 4.267 4.340 0.000 0.000 0.229 105 R C 2.256 178.574 176.300 0.030 0.000 1.110 105 R CA 1.993 58.110 56.100 0.028 0.000 0.988 105 R CB -0.464 29.851 30.300 0.024 0.000 0.871 105 R HN 0.823 nan 8.270 nan 0.000 0.458 106 T N -1.194 113.381 114.554 0.036 0.000 3.038 106 T HA 0.174 4.525 4.350 0.000 0.000 0.244 106 T C 0.564 175.300 174.700 0.061 0.000 1.016 106 T CA -0.030 62.095 62.100 0.042 0.000 1.098 106 T CB 0.476 69.367 68.868 0.039 0.000 0.954 106 T HN -0.090 nan 8.240 nan 0.000 0.469 107 V N 3.097 123.058 119.914 0.078 0.000 2.397 107 V HA 0.496 4.616 4.120 0.000 0.000 0.262 107 V C 0.351 176.478 176.094 0.055 0.000 1.047 107 V CA 0.155 62.530 62.300 0.125 0.000 1.003 107 V CB 0.006 31.942 31.823 0.188 0.000 1.037 107 V HN 0.603 nan 8.190 nan 0.000 0.480 108 D N 3.410 123.821 120.400 0.019 0.000 2.634 108 D HA 0.376 5.016 4.640 0.000 0.000 0.318 108 D C -0.013 176.221 176.300 -0.110 0.000 1.226 108 D CA -0.278 53.701 54.000 -0.036 0.000 0.899 108 D CB 0.924 41.711 40.800 -0.021 0.000 1.025 108 D HN 0.719 nan 8.370 nan 0.000 0.501 109 C N 1.729 120.916 119.300 -0.188 0.000 2.347 109 C HA 0.604 5.064 4.460 0.000 0.000 0.353 109 C C -1.101 173.706 174.990 -0.305 0.000 1.273 109 C CA -1.621 57.196 59.018 -0.335 0.000 1.861 109 C CB 0.982 28.314 27.740 -0.679 0.000 2.420 109 C HN 0.493 nan 8.230 nan 0.000 0.542 110 P HA 0.036 nan 4.420 nan 0.000 0.226 110 P C 0.283 177.121 177.300 -0.771 0.000 1.153 110 P CA 1.301 63.983 63.100 -0.696 0.000 0.777 110 P CB -0.018 31.044 31.700 -1.064 0.000 0.794 111 F N -1.171 118.710 119.950 -0.115 0.000 2.661 111 F HA 0.206 4.734 4.527 0.000 0.000 0.306 111 F C 0.957 176.714 175.800 -0.071 0.000 1.094 111 F CA -0.235 57.713 58.000 -0.086 0.000 1.254 111 F CB -0.588 38.370 39.000 -0.071 0.000 1.040 111 F HN -0.210 nan 8.300 nan 0.000 0.562 112 T N -1.991 112.573 114.554 0.016 0.000 2.887 112 T HA 0.627 4.977 4.350 0.000 0.000 0.288 112 T C -0.309 174.366 174.700 -0.042 0.000 1.021 112 T CA -0.841 61.270 62.100 0.018 0.000 1.000 112 T CB 1.959 70.859 68.868 0.053 0.000 1.034 112 T HN -0.229 nan 8.240 nan 0.000 0.467 113 V N 3.342 123.232 119.914 -0.041 0.000 2.599 113 V HA 0.139 4.260 4.120 0.000 0.000 0.300 113 V C 1.082 177.093 176.094 -0.138 0.000 1.034 113 V CA 0.084 62.330 62.300 -0.091 0.000 1.115 113 V CB 0.404 32.175 31.823 -0.086 0.000 0.934 113 V HN 1.117 nan 8.190 nan 0.000 0.485 114 T N 5.291 119.730 114.554 -0.191 0.000 2.916 114 T HA 0.098 4.448 4.350 0.000 0.000 0.303 114 T C -0.294 174.148 174.700 -0.428 0.000 1.025 114 T CA 0.109 62.067 62.100 -0.237 0.000 1.142 114 T CB 0.201 68.962 68.868 -0.177 0.000 0.947 114 T HN 0.474 nan 8.240 nan 0.000 0.544 115 F N 3.348 123.135 119.950 -0.272 0.000 2.385 115 F HA 0.372 4.899 4.527 0.000 0.000 0.336 115 F C 0.025 175.728 175.800 -0.162 0.000 1.100 115 F CA -1.100 56.751 58.000 -0.248 0.000 1.116 115 F CB 0.482 39.429 39.000 -0.089 0.000 1.166 115 F HN 0.800 nan 8.300 nan 0.000 0.511 116 Y N 2.344 122.626 120.300 -0.030 0.000 2.483 116 Y HA 0.585 5.135 4.550 0.000 0.000 0.258 116 Y C 1.199 177.070 175.900 -0.047 0.000 1.083 116 Y CA -0.189 57.884 58.100 -0.045 0.000 1.283 116 Y CB 0.193 38.611 38.460 -0.070 0.000 1.178 116 Y HN 0.922 nan 8.280 nan 0.000 0.515 117 G N -0.512 108.347 108.800 0.099 0.000 2.361 117 G HA2 0.522 4.482 3.960 0.000 0.000 0.305 117 G HA3 0.522 4.482 3.960 0.000 0.000 0.305 117 G C -1.906 173.014 174.900 0.034 0.000 1.367 117 G CA -0.370 44.762 45.100 0.053 0.000 0.951 117 G HN 0.362 nan 8.290 nan 0.000 0.615 118 A N -0.544 122.288 122.820 0.020 0.000 2.455 118 A HA 1.031 5.351 4.320 0.000 0.000 0.300 118 A C -0.535 177.029 177.584 -0.034 0.000 1.040 118 A CA 0.124 52.152 52.037 -0.014 0.000 0.697 118 A CB 1.568 20.536 19.000 -0.055 0.000 1.265 118 A HN 2.385 nan 8.150 nan 0.000 0.407 119 L N -1.382 119.793 121.223 -0.079 0.000 2.357 119 L HA 1.010 5.350 4.340 0.000 0.000 0.244 119 L C -1.154 175.479 176.870 -0.395 0.000 1.115 119 L CA -0.885 53.889 54.840 -0.109 0.000 0.919 119 L CB 0.825 42.858 42.059 -0.043 0.000 1.532 119 L HN 0.473 nan 8.230 nan 0.000 0.416 120 F N -1.199 118.634 119.950 -0.195 0.000 2.546 120 F HA 0.972 5.499 4.527 0.000 0.000 0.320 120 F C 0.447 175.924 175.800 -0.537 0.000 1.076 120 F CA -0.142 57.693 58.000 -0.275 0.000 0.928 120 F CB 2.141 41.062 39.000 -0.132 0.000 1.189 120 F HN 0.870 nan 8.300 nan 0.000 0.465 121 R N 0.950 121.158 120.500 -0.486 0.000 2.572 121 R HA 0.581 4.921 4.340 0.000 0.000 0.273 121 R C -0.146 176.050 176.300 -0.172 0.000 1.168 121 R CA -0.326 55.435 56.100 -0.565 0.000 1.021 121 R CB 0.068 29.529 30.300 -1.399 0.000 1.249 121 R HN 1.520 nan 8.270 nan 0.000 0.423 122 E N -0.184 119.983 120.200 -0.055 0.000 2.868 122 E HA 0.162 4.512 4.350 0.000 0.000 0.278 122 E C 1.583 178.230 176.600 0.079 0.000 1.009 122 E CA 1.901 58.326 56.400 0.042 0.000 0.856 122 E CB -2.424 27.341 29.700 0.108 0.000 1.428 122 E HN 2.931 nan 8.360 nan 0.000 0.423 123 G N -0.711 108.134 108.800 0.075 0.000 2.212 123 G HA2 0.266 4.226 3.960 0.000 0.000 0.255 123 G HA3 0.266 4.226 3.960 0.000 0.000 0.255 123 G C -0.102 174.900 174.900 0.170 0.000 1.062 123 G CA 0.863 46.025 45.100 0.103 0.000 0.815 123 G HN 2.271 nan 8.290 nan 0.000 0.497 124 D N -2.399 118.145 120.400 0.240 0.000 2.710 124 D HA 0.492 5.133 4.640 0.000 0.000 0.276 124 D C -0.376 176.079 176.300 0.258 0.000 1.267 124 D CA -0.508 53.655 54.000 0.272 0.000 0.772 124 D CB 0.803 41.735 40.800 0.221 0.000 1.299 124 D HN 0.548 nan 8.370 nan 0.000 0.421 125 V N 0.002 119.994 119.914 0.129 0.000 2.607 125 V HA 0.486 4.606 4.120 0.000 0.000 0.289 125 V C -0.738 175.456 176.094 0.167 0.000 1.053 125 V CA -0.249 61.951 62.300 -0.168 0.000 0.996 125 V CB 0.919 32.598 31.823 -0.241 0.000 0.995 125 V HN 0.510 nan 8.190 nan 0.000 0.476 126 W N 4.775 125.880 121.300 -0.325 0.000 2.393 126 W HA 0.647 5.307 4.660 -0.000 0.000 0.315 126 W C -0.510 175.914 176.519 -0.159 0.000 1.009 126 W CA -0.973 56.266 57.345 -0.177 0.000 1.313 126 W CB 1.175 30.559 29.460 -0.127 0.000 1.269 126 W HN 0.308 nan 8.180 nan 0.000 0.420 127 I N 4.278 124.856 120.570 0.013 0.000 2.382 127 I HA 0.255 4.426 4.170 0.000 0.000 0.285 127 I C -0.342 175.759 176.117 -0.027 0.000 1.007 127 I CA -0.514 60.775 61.300 -0.019 0.000 1.142 127 I CB 0.940 38.910 38.000 -0.049 0.000 1.289 127 I HN 0.171 nan 8.210 nan 0.000 0.453 128 C N 7.392 126.697 119.300 0.008 0.000 2.369 128 C HA 0.671 5.131 4.460 0.000 0.000 0.358 128 C C 0.307 175.260 174.990 -0.063 0.000 1.274 128 C CA -0.457 58.582 59.018 0.035 0.000 1.935 128 C CB 0.106 27.920 27.740 0.124 0.000 2.431 128 C HN 0.707 nan 8.230 nan 0.000 0.545 129 M N 1.225 120.747 119.600 -0.131 0.000 2.667 129 M HA 0.365 4.845 4.480 0.000 0.000 0.286 129 M C -0.346 175.679 176.300 -0.459 0.000 1.270 129 M CA -0.459 54.599 55.300 -0.404 0.000 0.826 129 M CB 1.513 33.982 32.600 -0.218 0.000 1.743 129 M HN 0.728 nan 8.290 nan 0.000 0.460 130 E N 1.562 121.406 120.200 -0.594 0.000 2.415 130 E HA 0.136 4.487 4.350 0.000 0.000 0.263 130 E C -1.469 175.102 176.600 -0.048 0.000 0.995 130 E CA -0.341 55.933 56.400 -0.210 0.000 0.915 130 E CB 0.763 30.353 29.700 -0.185 0.000 0.951 130 E HN 0.459 nan 8.360 nan 0.000 0.449 131 L N 5.916 127.168 121.223 0.048 0.000 2.313 131 L HA 0.214 4.554 4.340 0.000 0.000 0.282 131 L C -0.500 176.374 176.870 0.008 0.000 1.092 131 L CA 0.111 54.967 54.840 0.026 0.000 0.831 131 L CB 0.835 42.924 42.059 0.049 0.000 1.159 131 L HN 0.651 nan 8.230 nan 0.000 0.442 132 M N 2.743 122.338 119.600 -0.009 0.000 2.679 132 M HA 0.302 4.783 4.480 0.000 0.000 0.287 132 M C 0.595 176.891 176.300 -0.006 0.000 1.202 132 M CA -0.458 54.833 55.300 -0.014 0.000 0.911 132 M CB 0.999 33.584 32.600 -0.024 0.000 1.556 132 M HN 0.531 nan 8.290 nan 0.000 0.511 133 D N 0.601 120.997 120.400 -0.008 0.000 2.202 133 D HA 0.066 4.706 4.640 0.000 0.000 0.214 133 D C 0.327 176.638 176.300 0.018 0.000 0.967 133 D CA 1.380 55.384 54.000 0.006 0.000 0.871 133 D CB 0.590 41.397 40.800 0.011 0.000 1.020 133 D HN 0.720 nan 8.370 nan 0.000 0.474 134 T N -1.868 112.698 114.554 0.020 0.000 2.762 134 T HA 0.433 4.784 4.350 0.000 0.000 0.301 134 T C -0.273 174.444 174.700 0.029 0.000 1.299 134 T CA -0.960 61.163 62.100 0.039 0.000 1.005 134 T CB 1.925 70.848 68.868 0.093 0.000 1.377 134 T HN -0.005 nan 8.240 nan 0.000 0.504 135 S N 0.066 115.790 115.700 0.040 0.000 2.632 135 S HA 0.463 4.934 4.470 0.000 0.000 0.267 135 S C 1.195 175.853 174.600 0.098 0.000 1.276 135 S CA -1.083 57.143 58.200 0.044 0.000 0.998 135 S CB 0.276 63.495 63.200 0.032 0.000 0.953 135 S HN 0.662 nan 8.310 nan 0.000 0.547 136 L N 0.920 122.210 121.223 0.111 0.000 2.376 136 L HA -0.070 4.270 4.340 0.000 0.000 0.219 136 L C 2.256 179.310 176.870 0.307 0.000 1.133 136 L CA 1.043 56.015 54.840 0.220 0.000 0.816 136 L CB -0.714 41.454 42.059 0.180 0.000 0.933 136 L HN 0.837 nan 8.230 nan 0.000 0.449 137 D N 0.619 121.123 120.400 0.174 0.000 2.097 137 D HA -0.232 4.408 4.640 0.000 0.000 0.197 137 D C 1.773 177.959 176.300 -0.190 0.000 0.984 137 D CA 1.329 55.340 54.000 0.019 0.000 0.826 137 D CB -0.228 40.587 40.800 0.024 0.000 0.973 137 D HN 0.231 nan 8.370 nan 0.000 0.460 138 K N -0.577 119.796 120.400 -0.045 0.000 2.057 138 K HA -0.074 4.246 4.320 0.000 0.000 0.207 138 K C 2.153 178.747 176.600 -0.010 0.000 1.049 138 K CA 0.830 57.086 56.287 -0.052 0.000 0.931 138 K CB -0.386 32.118 32.500 0.006 0.000 0.714 138 K HN 0.058 nan 8.250 nan 0.000 0.440 139 F N 1.579 121.511 119.950 -0.031 0.000 2.046 139 F HA -0.311 4.216 4.527 0.000 0.000 0.297 139 F C 2.345 178.187 175.800 0.069 0.000 1.123 139 F CA 1.749 59.764 58.000 0.024 0.000 1.199 139 F CB -0.629 38.416 39.000 0.076 0.000 0.972 139 F HN 0.152 nan 8.300 nan 0.000 0.474 140 Y N 0.288 120.636 120.300 0.080 0.000 2.352 140 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 140 Y C 1.945 177.820 175.900 -0.042 0.000 1.136 140 Y CA 1.188 59.291 58.100 0.004 0.000 1.227 140 Y CB -1.256 37.289 38.460 0.142 0.000 0.991 140 Y HN 0.039 nan 8.280 nan 0.000 0.545 141 K N 0.311 120.500 120.400 -0.352 0.000 2.211 141 K HA -0.124 4.196 4.320 0.000 0.000 0.203 141 K C 2.047 178.562 176.600 -0.141 0.000 1.050 141 K CA 1.484 57.619 56.287 -0.254 0.000 0.945 141 K CB -0.101 32.215 32.500 -0.306 0.000 0.732 141 K HN 0.508 nan 8.250 nan 0.000 0.451 142 Q N 0.078 119.769 119.800 -0.182 0.000 2.187 142 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 142 Q C 2.027 177.900 176.000 -0.211 0.000 0.957 142 Q CA 0.799 56.486 55.803 -0.193 0.000 0.857 142 Q CB 0.204 28.801 28.738 -0.234 0.000 0.929 142 Q HN 0.076 nan 8.270 nan 0.000 0.453 143 V N 1.110 120.874 119.914 -0.250 0.000 2.287 143 V HA -0.299 3.822 4.120 0.000 0.000 0.248 143 V C 2.107 178.178 176.094 -0.039 0.000 1.053 143 V CA 1.725 63.930 62.300 -0.158 0.000 1.027 143 V CB -0.487 31.300 31.823 -0.060 0.000 0.646 143 V HN 0.370 nan 8.190 nan 0.000 0.447 144 I N 0.189 120.766 120.570 0.011 0.000 2.163 144 I HA -0.250 3.920 4.170 0.000 0.000 0.243 144 I C 2.288 178.405 176.117 -0.000 0.000 1.085 144 I CA 1.705 63.027 61.300 0.036 0.000 1.347 144 I CB -0.560 37.480 38.000 0.068 0.000 1.044 144 I HN 0.323 nan 8.210 nan 0.000 0.408 145 D N 0.818 121.199 120.400 -0.031 0.000 2.178 145 D HA -0.178 4.462 4.640 0.000 0.000 0.201 145 D C 2.043 178.321 176.300 -0.037 0.000 0.980 145 D CA 1.205 55.184 54.000 -0.035 0.000 0.842 145 D CB -0.176 40.593 40.800 -0.051 0.000 0.948 145 D HN 0.130 nan 8.370 nan 0.000 0.472 146 K N -0.326 120.041 120.400 -0.054 0.000 2.486 146 K HA 0.136 4.456 4.320 0.000 0.000 0.194 146 K C 0.968 177.555 176.600 -0.022 0.000 1.033 146 K CA 0.545 56.802 56.287 -0.051 0.000 1.004 146 K CB 0.032 32.478 32.500 -0.090 0.000 0.798 146 K HN 0.154 nan 8.250 nan 0.000 0.495 147 G N 0.898 109.694 108.800 -0.006 0.000 2.221 147 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 147 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 147 G C -0.215 174.701 174.900 0.027 0.000 1.041 147 G CA 0.203 45.311 45.100 0.013 0.000 0.807 147 G HN 0.207 nan 8.290 nan 0.000 0.502 148 Q N -0.629 119.192 119.800 0.035 0.000 2.286 148 Q HA 0.774 5.114 4.340 0.000 0.000 0.250 148 Q C 0.635 176.697 176.000 0.103 0.000 1.021 148 Q CA 0.248 56.097 55.803 0.077 0.000 0.930 148 Q CB 1.716 30.511 28.738 0.094 0.000 1.266 148 Q HN 0.698 nan 8.270 nan 0.000 0.491 149 T N -3.120 111.517 114.554 0.140 0.000 2.887 149 T HA 0.697 5.047 4.350 0.000 0.000 0.292 149 T C -0.061 174.758 174.700 0.199 0.000 1.087 149 T CA -0.755 61.431 62.100 0.144 0.000 1.009 149 T CB 0.661 69.585 68.868 0.094 0.000 1.203 149 T HN 0.402 nan 8.240 nan 0.000 0.518 150 I N 2.447 123.117 120.570 0.167 0.000 2.312 150 I HA 0.335 4.505 4.170 0.000 0.000 0.291 150 I C -2.250 173.820 176.117 -0.079 0.000 1.031 150 I CA -2.306 59.027 61.300 0.055 0.000 1.293 150 I CB 1.034 39.128 38.000 0.157 0.000 1.403 150 I HN 0.446 nan 8.210 nan 0.000 0.484 151 P HA 0.091 nan 4.420 nan 0.000 0.272 151 P C 0.523 177.717 177.300 -0.176 0.000 1.223 151 P CA -0.308 62.682 63.100 -0.184 0.000 0.784 151 P CB 0.730 32.279 31.700 -0.252 0.000 0.923 152 E N 0.793 120.934 120.200 -0.099 0.000 2.130 152 E HA -0.241 4.109 4.350 0.000 0.000 0.196 152 E C 0.954 177.323 176.600 -0.384 0.000 0.998 152 E CA 1.853 58.148 56.400 -0.175 0.000 0.806 152 E CB -0.257 29.444 29.700 0.003 0.000 0.738 152 E HN 0.570 nan 8.360 nan 0.000 0.459 153 D N 0.651 120.889 120.400 -0.271 0.000 2.123 153 D HA -0.184 4.456 4.640 0.000 0.000 0.196 153 D C 1.799 177.864 176.300 -0.391 0.000 0.992 153 D CA 0.921 54.734 54.000 -0.312 0.000 0.833 153 D CB -0.086 40.651 40.800 -0.105 0.000 0.954 153 D HN 0.154 nan 8.370 nan 0.000 0.455 154 I N 0.389 120.757 120.570 -0.337 0.000 2.315 154 I HA -0.135 4.035 4.170 0.000 0.000 0.248 154 I C 2.293 178.246 176.117 -0.273 0.000 1.117 154 I CA 0.876 62.002 61.300 -0.290 0.000 1.404 154 I CB -0.921 36.867 38.000 -0.354 0.000 1.071 154 I HN 0.125 nan 8.210 nan 0.000 0.419 155 L N 0.550 121.589 121.223 -0.305 0.000 2.083 155 L HA -0.105 4.235 4.340 0.000 0.000 0.209 155 L C 2.668 179.305 176.870 -0.389 0.000 1.083 155 L CA 1.423 56.094 54.840 -0.281 0.000 0.752 155 L CB -1.037 40.834 42.059 -0.313 0.000 0.899 155 L HN 0.274 nan 8.230 nan 0.000 0.433 156 G N -0.288 108.079 108.800 -0.722 0.000 2.418 156 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 156 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 156 G C 1.682 176.180 174.900 -0.669 0.000 1.158 156 G CA 0.338 44.764 45.100 -1.125 0.000 0.771 156 G HN 0.123 nan 8.290 nan 0.000 0.545 157 K N 0.303 120.417 120.400 -0.476 0.000 2.148 157 K HA 0.087 4.407 4.320 0.000 0.000 0.204 157 K C 2.381 178.850 176.600 -0.219 0.000 1.050 157 K CA 0.482 56.593 56.287 -0.294 0.000 0.942 157 K CB -0.361 32.021 32.500 -0.197 0.000 0.724 157 K HN 0.412 nan 8.250 nan 0.000 0.446 158 I N 0.753 121.206 120.570 -0.195 0.000 2.202 158 I HA -0.240 3.930 4.170 0.000 0.000 0.242 158 I C 2.395 178.453 176.117 -0.097 0.000 1.091 158 I CA 1.118 62.350 61.300 -0.113 0.000 1.368 158 I CB -0.350 37.609 38.000 -0.068 0.000 1.058 158 I HN 0.026 nan 8.210 nan 0.000 0.410 159 A N 0.321 123.074 122.820 -0.112 0.000 1.902 159 A HA -0.153 4.167 4.320 0.000 0.000 0.217 159 A C 2.430 179.986 177.584 -0.047 0.000 1.181 159 A CA 1.681 53.709 52.037 -0.015 0.000 0.623 159 A CB -0.974 18.034 19.000 0.012 0.000 0.818 159 A HN 0.237 nan 8.150 nan 0.000 0.443 160 V N -0.013 119.747 119.914 -0.256 0.000 2.295 160 V HA -0.235 3.885 4.120 0.000 0.000 0.246 160 V C 2.815 178.694 176.094 -0.358 0.000 1.049 160 V CA 2.403 64.470 62.300 -0.389 0.000 1.024 160 V CB -0.778 30.617 31.823 -0.713 0.000 0.648 160 V HN 0.579 nan 8.190 nan 0.000 0.447 161 S N -0.177 115.303 115.700 -0.367 0.000 2.368 161 S HA -0.102 4.368 4.470 0.000 0.000 0.225 161 S C 1.847 176.282 174.600 -0.276 0.000 1.030 161 S CA 1.627 59.556 58.200 -0.452 0.000 0.999 161 S CB -0.308 62.878 63.200 -0.022 0.000 0.844 161 S HN 0.511 nan 8.310 nan 0.000 0.459 162 I N 0.996 121.496 120.570 -0.116 0.000 2.163 162 I HA -0.126 4.045 4.170 0.000 0.000 0.240 162 I C 2.215 178.299 176.117 -0.054 0.000 1.081 162 I CA 0.816 62.083 61.300 -0.055 0.000 1.353 162 I CB -0.536 37.464 38.000 -0.000 0.000 1.054 162 I HN 0.122 nan 8.210 nan 0.000 0.407 163 V N 1.093 121.023 119.914 0.027 0.000 2.287 163 V HA -0.323 3.797 4.120 0.000 0.000 0.248 163 V C 2.454 178.497 176.094 -0.086 0.000 1.053 163 V CA 1.936 64.277 62.300 0.070 0.000 1.027 163 V CB -0.741 31.273 31.823 0.319 0.000 0.646 163 V HN 0.391 nan 8.190 nan 0.000 0.447 164 K N -0.034 120.286 120.400 -0.135 0.000 2.057 164 K HA -0.116 4.204 4.320 0.000 0.000 0.207 164 K C 2.347 178.893 176.600 -0.090 0.000 1.049 164 K CA 1.365 57.533 56.287 -0.198 0.000 0.931 164 K CB -0.439 31.690 32.500 -0.618 0.000 0.714 164 K HN 0.479 nan 8.250 nan 0.000 0.440 165 A N 1.680 124.449 122.820 -0.085 0.000 1.873 165 A HA -0.188 4.132 4.320 0.000 0.000 0.218 165 A C 2.165 179.752 177.584 0.005 0.000 1.193 165 A CA 1.485 53.550 52.037 0.047 0.000 0.629 165 A CB -0.751 18.271 19.000 0.037 0.000 0.826 165 A HN 0.164 nan 8.150 nan 0.000 0.447 166 L N -0.919 120.215 121.223 -0.147 0.000 2.027 166 L HA -0.152 4.188 4.340 0.000 0.000 0.206 166 L C 2.784 179.385 176.870 -0.448 0.000 1.074 166 L CA 1.545 56.221 54.840 -0.274 0.000 0.745 166 L CB -0.491 41.340 42.059 -0.378 0.000 0.898 166 L HN 0.508 nan 8.230 nan 0.000 0.433 167 E N -0.017 119.818 120.200 -0.609 0.000 2.110 167 E HA -0.302 4.048 4.350 0.000 0.000 0.193 167 E C 2.029 178.607 176.600 -0.037 0.000 0.988 167 E CA 1.710 57.875 56.400 -0.390 0.000 0.804 167 E CB -0.020 29.535 29.700 -0.240 0.000 0.745 167 E HN 0.577 nan 8.360 nan 0.000 0.458 168 H N 0.487 119.519 119.070 -0.065 0.000 2.326 168 H HA -0.025 4.531 4.556 0.000 0.000 0.301 168 H C 2.345 177.687 175.328 0.023 0.000 1.081 168 H CA 2.017 58.071 56.048 0.010 0.000 1.334 168 H CB -0.353 29.439 29.762 0.050 0.000 1.385 168 H HN 0.090 nan 8.280 nan 0.000 0.504 169 L N -0.606 120.620 121.223 0.005 0.000 2.042 169 L HA -0.219 4.121 4.340 0.000 0.000 0.210 169 L C 2.592 179.460 176.870 -0.003 0.000 1.076 169 L CA 1.820 56.650 54.840 -0.018 0.000 0.749 169 L CB -0.626 41.495 42.059 0.103 0.000 0.893 169 L HN 0.432 nan 8.230 nan 0.000 0.432 170 H N -0.348 118.693 119.070 -0.048 0.000 2.326 170 H HA -0.093 4.463 4.556 0.000 0.000 0.301 170 H C 2.354 177.674 175.328 -0.013 0.000 1.081 170 H CA 1.868 57.921 56.048 0.008 0.000 1.334 170 H CB 0.135 29.951 29.762 0.091 0.000 1.385 170 H HN 0.157 nan 8.280 nan 0.000 0.504 171 S N -0.653 114.984 115.700 -0.105 0.000 2.336 171 S HA -0.107 4.363 4.470 0.000 0.000 0.216 171 S C 2.230 176.729 174.600 -0.168 0.000 1.032 171 S CA 1.083 59.191 58.200 -0.152 0.000 0.973 171 S CB 0.034 63.213 63.200 -0.036 0.000 0.888 171 S HN 0.290 nan 8.310 nan 0.000 0.455 172 K N 1.134 121.401 120.400 -0.223 0.000 2.155 172 K HA 0.246 4.566 4.320 0.000 0.000 0.203 172 K C 1.743 178.215 176.600 -0.213 0.000 1.052 172 K CA 0.637 56.773 56.287 -0.251 0.000 0.948 172 K CB -0.553 31.670 32.500 -0.462 0.000 0.728 172 K HN 0.437 nan 8.250 nan 0.000 0.448 173 L N -0.465 120.627 121.223 -0.219 0.000 2.858 173 L HA 0.276 4.617 4.340 0.000 0.000 0.251 173 L C 0.313 177.134 176.870 -0.082 0.000 1.149 173 L CA -0.045 54.717 54.840 -0.129 0.000 0.955 173 L CB 0.292 42.282 42.059 -0.114 0.000 1.289 173 L HN 0.136 nan 8.230 nan 0.000 0.542 174 S N -0.094 115.541 115.700 -0.108 0.000 3.476 174 S HA -0.137 4.333 4.470 0.000 0.000 0.309 174 S C 0.282 174.890 174.600 0.014 0.000 1.222 174 S CA 0.362 58.508 58.200 -0.090 0.000 0.922 174 S CB -1.626 61.531 63.200 -0.071 0.000 1.023 174 S HN 0.177 nan 8.310 nan 0.000 0.591 175 V N 1.960 121.903 119.914 0.047 0.000 2.439 175 V HA 0.399 4.520 4.120 0.000 0.000 0.282 175 V C 0.442 176.642 176.094 0.177 0.000 1.039 175 V CA -0.398 61.955 62.300 0.088 0.000 0.913 175 V CB 1.433 33.289 31.823 0.054 0.000 0.983 175 V HN 0.379 nan 8.190 nan 0.000 0.460 176 I N 5.008 125.678 120.570 0.167 0.000 2.325 176 I HA 0.222 4.392 4.170 0.000 0.000 0.291 176 I C 1.584 177.789 176.117 0.145 0.000 1.019 176 I CA -0.332 61.073 61.300 0.175 0.000 1.302 176 I CB 0.740 38.821 38.000 0.134 0.000 1.401 176 I HN 0.757 nan 8.210 nan 0.000 0.485 177 H N 7.803 126.928 119.070 0.091 0.000 2.319 177 H HA -0.126 4.430 4.556 0.000 0.000 0.299 177 H C 1.064 176.430 175.328 0.063 0.000 1.092 177 H CA 2.124 58.214 56.048 0.071 0.000 1.302 177 H CB 0.376 30.181 29.762 0.071 0.000 1.373 177 H HN 0.648 nan 8.280 nan 0.000 0.497 178 R N -0.736 119.880 120.500 0.193 0.000 3.728 178 R HA -0.155 4.185 4.340 0.000 0.000 0.478 178 R C -0.624 175.772 176.300 0.159 0.000 0.932 178 R CA 1.055 57.227 56.100 0.120 0.000 1.317 178 R CB -1.407 28.907 30.300 0.024 0.000 1.987 178 R HN 0.352 nan 8.270 nan 0.000 0.509 179 D N 0.185 120.792 120.400 0.346 0.000 3.407 179 D HA 0.143 4.783 4.640 0.000 0.000 0.291 179 D C -0.968 175.519 176.300 0.311 0.000 1.309 179 D CA -0.097 54.059 54.000 0.260 0.000 0.747 179 D CB 0.755 41.617 40.800 0.104 0.000 1.343 179 D HN -0.029 nan 8.370 nan 0.000 0.631 180 V N 3.010 123.048 119.914 0.206 0.000 2.455 180 V HA 0.416 4.536 4.120 0.000 0.000 0.273 180 V C 0.470 176.535 176.094 -0.048 0.000 1.045 180 V CA 0.234 62.547 62.300 0.020 0.000 0.976 180 V CB 0.751 32.580 31.823 0.010 0.000 0.993 180 V HN 0.334 nan 8.190 nan 0.000 0.475 181 K N 4.002 124.317 120.400 -0.142 0.000 2.642 181 K HA 0.435 4.755 4.320 0.000 0.000 0.290 181 K C -3.025 173.488 176.600 -0.145 0.000 1.006 181 K CA -1.531 54.559 56.287 -0.328 0.000 0.869 181 K CB 1.389 33.300 32.500 -0.982 0.000 1.499 181 K HN 0.074 nan 8.250 nan 0.000 0.403 182 P HA -0.222 nan 4.420 nan 0.000 0.216 182 P C 1.317 178.653 177.300 0.060 0.000 1.150 182 P CA 2.021 65.174 63.100 0.089 0.000 0.843 182 P CB 0.070 31.930 31.700 0.266 0.000 0.787 183 S N -2.053 113.654 115.700 0.011 0.000 2.515 183 S HA -0.028 4.442 4.470 0.000 0.000 0.231 183 S C 1.476 176.079 174.600 0.005 0.000 0.987 183 S CA 0.741 58.948 58.200 0.012 0.000 0.936 183 S CB -0.937 62.262 63.200 -0.002 0.000 0.766 183 S HN 0.055 nan 8.310 nan 0.000 0.528 184 N N 0.970 119.668 118.700 -0.002 0.000 2.230 184 N HA 0.274 5.014 4.740 0.000 0.000 0.202 184 N C -0.781 174.744 175.510 0.025 0.000 1.119 184 N CA 0.082 53.152 53.050 0.032 0.000 0.851 184 N CB 1.023 39.564 38.487 0.090 0.000 0.990 184 N HN 0.284 nan 8.380 nan 0.000 0.497 185 V N 1.504 121.425 119.914 0.011 0.000 2.555 185 V HA 0.481 4.601 4.120 0.000 0.000 0.302 185 V C 0.007 176.104 176.094 0.005 0.000 1.038 185 V CA -0.783 61.519 62.300 0.003 0.000 0.887 185 V CB 2.305 34.128 31.823 -0.000 0.000 0.991 185 V HN -0.058 nan 8.190 nan 0.000 0.434 186 L N 4.771 125.989 121.223 -0.008 0.000 2.342 186 L HA 0.714 5.054 4.340 0.000 0.000 0.271 186 L C -0.723 176.113 176.870 -0.056 0.000 1.008 186 L CA -0.604 54.223 54.840 -0.023 0.000 0.818 186 L CB 2.113 44.161 42.059 -0.017 0.000 1.296 186 L HN 0.547 nan 8.230 nan 0.000 0.427 187 I N 1.944 122.461 120.570 -0.089 0.000 2.608 187 I HA 0.476 4.646 4.170 0.000 0.000 0.295 187 I C -1.026 175.030 176.117 -0.102 0.000 1.049 187 I CA -0.079 61.132 61.300 -0.149 0.000 1.063 187 I CB 1.899 39.690 38.000 -0.349 0.000 1.248 187 I HN 0.789 nan 8.210 nan 0.000 0.424 188 N N 5.255 123.903 118.700 -0.087 0.000 2.545 188 N HA 0.553 5.294 4.740 0.000 0.000 0.289 188 N C 0.126 175.609 175.510 -0.044 0.000 1.279 188 N CA -0.288 52.731 53.050 -0.052 0.000 0.824 188 N CB 1.253 39.718 38.487 -0.037 0.000 1.395 188 N HN 0.556 nan 8.380 nan 0.000 0.526 189 A N -0.155 122.654 122.820 -0.019 0.000 2.067 189 A HA 0.050 4.371 4.320 0.000 0.000 0.219 189 A C 1.722 179.302 177.584 -0.007 0.000 1.158 189 A CA 0.734 52.768 52.037 -0.005 0.000 0.661 189 A CB -0.945 18.056 19.000 0.003 0.000 0.801 189 A HN 0.631 nan 8.150 nan 0.000 0.452 190 L N -1.216 119.997 121.223 -0.017 0.000 2.551 190 L HA 0.075 4.415 4.340 0.000 0.000 0.228 190 L C 1.701 178.558 176.870 -0.022 0.000 1.153 190 L CA 0.629 55.458 54.840 -0.019 0.000 0.851 190 L CB -0.292 41.751 42.059 -0.027 0.000 0.959 190 L HN 0.590 nan 8.230 nan 0.000 0.451 191 G N -0.127 108.656 108.800 -0.029 0.000 2.136 191 G HA2 -0.262 3.699 3.960 0.000 0.000 0.242 191 G HA3 -0.262 3.699 3.960 0.000 0.000 0.242 191 G C 0.087 174.960 174.900 -0.046 0.000 0.989 191 G CA -0.272 44.809 45.100 -0.032 0.000 0.682 191 G HN 0.428 nan 8.290 nan 0.000 0.522 192 Q N -0.492 119.276 119.800 -0.053 0.000 2.243 192 Q HA 0.590 4.931 4.340 0.000 0.000 0.252 192 Q C -0.157 175.816 176.000 -0.046 0.000 0.909 192 Q CA -0.575 55.199 55.803 -0.049 0.000 0.922 192 Q CB 2.468 31.162 28.738 -0.074 0.000 1.215 192 Q HN 0.174 nan 8.270 nan 0.000 0.427 193 V N 3.263 123.177 119.914 0.001 0.000 2.384 193 V HA 0.426 4.546 4.120 0.000 0.000 0.287 193 V C -0.385 175.753 176.094 0.073 0.000 1.020 193 V CA -0.616 61.689 62.300 0.007 0.000 0.850 193 V CB 1.337 33.159 31.823 -0.002 0.000 0.987 193 V HN 0.668 nan 8.190 nan 0.000 0.436 194 K N 5.133 125.551 120.400 0.030 0.000 2.469 194 K HA 0.696 5.016 4.320 0.000 0.000 0.254 194 K C -1.055 175.562 176.600 0.029 0.000 0.939 194 K CA -0.916 55.397 56.287 0.044 0.000 0.812 194 K CB 2.626 35.124 32.500 -0.004 0.000 1.301 194 K HN 0.442 nan 8.250 nan 0.000 0.433 195 M N 0.830 120.456 119.600 0.045 0.000 2.494 195 M HA 0.406 4.886 4.480 0.000 0.000 0.300 195 M C -0.182 176.158 176.300 0.067 0.000 1.189 195 M CA -0.686 54.643 55.300 0.048 0.000 0.982 195 M CB 0.890 33.510 32.600 0.034 0.000 1.534 195 M HN 0.632 nan 8.290 nan 0.000 0.488 196 C N -0.014 119.347 119.300 0.102 0.000 2.303 196 C HA 0.510 4.970 4.460 0.000 0.000 0.326 196 C C 1.116 176.160 174.990 0.090 0.000 1.285 196 C CA -1.004 58.052 59.018 0.063 0.000 1.675 196 C CB -0.193 27.566 27.740 0.032 0.000 2.289 196 C HN 0.976 nan 8.230 nan 0.000 0.512 197 D N 0.647 121.081 120.400 0.057 0.000 2.663 197 D HA 0.461 5.101 4.640 0.000 0.000 0.243 197 D C 0.542 176.859 176.300 0.028 0.000 1.218 197 D CA 0.236 54.279 54.000 0.072 0.000 0.846 197 D CB -0.330 40.511 40.800 0.069 0.000 1.014 197 D HN 0.740 nan 8.370 nan 0.000 0.476 215 G N 1.306 110.096 108.800 -0.018 0.000 3.102 215 G HA2 0.413 4.373 3.960 0.000 0.000 0.264 215 G HA3 0.413 4.373 3.960 0.000 0.000 0.264 215 G C 0.326 175.192 174.900 -0.057 0.000 0.788 215 G CA 0.219 45.297 45.100 -0.036 0.000 2.029 215 G HN 0.877 nan 8.290 nan 0.000 0.608 216 C N 1.335 120.604 119.300 -0.052 0.000 2.382 216 C HA 0.545 5.006 4.460 0.000 0.000 0.363 216 C C 0.407 175.308 174.990 -0.149 0.000 1.213 216 C CA -1.082 57.900 59.018 -0.059 0.000 2.363 216 C CB 1.425 29.163 27.740 -0.002 0.000 2.397 216 C HN 0.438 nan 8.230 nan 0.000 0.573 217 K N 2.675 122.923 120.400 -0.254 0.000 2.118 217 K HA 0.388 4.708 4.320 0.000 0.000 0.267 217 K C -2.498 173.867 176.600 -0.392 0.000 0.991 217 K CA -1.847 54.039 56.287 -0.668 0.000 0.916 217 K CB 0.564 32.075 32.500 -1.649 0.000 1.041 217 K HN 0.450 nan 8.250 nan 0.000 0.455 218 P HA 0.182 nan 4.420 nan 0.000 0.280 218 P C -0.414 176.996 177.300 0.183 0.000 1.386 218 P CA -0.149 62.957 63.100 0.011 0.000 0.899 218 P CB 0.037 31.733 31.700 -0.008 0.000 1.098 219 Y N 1.588 122.070 120.300 0.303 0.000 2.482 219 Y HA 0.092 4.643 4.550 0.000 0.000 0.270 219 Y C 1.757 177.903 175.900 0.411 0.000 1.152 219 Y CA -0.247 58.098 58.100 0.408 0.000 1.292 219 Y CB 0.087 38.730 38.460 0.304 0.000 1.070 219 Y HN 0.275 nan 8.280 nan 0.000 0.528 220 M N 0.443 120.266 119.600 0.371 0.000 2.242 220 M HA 0.570 5.051 4.480 0.000 0.000 0.344 220 M C 0.138 176.402 176.300 -0.060 0.000 1.140 220 M CA -0.435 54.978 55.300 0.188 0.000 1.160 220 M CB 0.683 33.337 32.600 0.089 0.000 1.491 220 M HN 0.049 nan 8.290 nan 0.000 0.459 221 A N 4.108 126.715 122.820 -0.354 0.000 2.425 221 A HA 0.407 4.727 4.320 0.000 0.000 0.242 221 A C -1.617 175.526 177.584 -0.734 0.000 1.077 221 A CA -1.140 50.239 52.037 -1.097 0.000 0.781 221 A CB -0.725 17.874 19.000 -0.668 0.000 1.020 221 A HN 0.773 nan 8.150 nan 0.000 0.494 222 P HA -0.227 nan 4.420 nan 0.000 0.217 222 P C 1.220 178.345 177.300 -0.291 0.000 1.151 222 P CA 1.782 64.600 63.100 -0.469 0.000 0.849 222 P CB 0.072 31.510 31.700 -0.436 0.000 0.787 223 E N -0.383 119.649 120.200 -0.281 0.000 2.358 223 E HA -0.125 4.225 4.350 0.000 0.000 0.195 223 E C 1.756 178.278 176.600 -0.129 0.000 1.010 223 E CA 0.797 57.096 56.400 -0.169 0.000 0.856 223 E CB -0.512 29.104 29.700 -0.141 0.000 0.795 223 E HN 0.241 nan 8.360 nan 0.000 0.504 224 R N 0.322 120.732 120.500 -0.149 0.000 2.127 224 R HA 0.190 4.530 4.340 0.000 0.000 0.217 224 R C 2.462 178.717 176.300 -0.075 0.000 1.074 224 R CA 0.646 56.691 56.100 -0.092 0.000 0.991 224 R CB -0.156 30.096 30.300 -0.080 0.000 0.895 224 R HN 0.267 nan 8.270 nan 0.000 0.450 225 I N 0.548 121.055 120.570 -0.104 0.000 2.333 225 I HA -0.170 4.001 4.170 0.000 0.000 0.246 225 I C 0.742 176.824 176.117 -0.057 0.000 1.106 225 I CA 0.952 62.206 61.300 -0.076 0.000 1.411 225 I CB -0.034 37.904 38.000 -0.103 0.000 1.082 225 I HN -0.010 nan 8.210 nan 0.000 0.420 226 N N 1.023 119.678 118.700 -0.076 0.000 2.813 226 N HA 0.226 4.966 4.740 0.000 0.000 0.282 226 N C -2.548 172.930 175.510 -0.054 0.000 1.748 226 N CA -1.936 51.082 53.050 -0.054 0.000 0.860 226 N CB 0.527 38.979 38.487 -0.058 0.000 1.204 226 N HN -0.034 nan 8.380 nan 0.000 0.490 227 P HA 0.148 nan 4.420 nan 0.000 0.275 227 P C -0.283 176.999 177.300 -0.030 0.000 1.228 227 P CA -0.008 63.067 63.100 -0.041 0.000 0.786 227 P CB 1.557 33.237 31.700 -0.033 0.000 0.927 228 E N 0.373 120.556 120.200 -0.029 0.000 2.376 228 E HA 0.202 4.552 4.350 0.000 0.000 0.254 228 E C -0.040 176.550 176.600 -0.016 0.000 1.213 228 E CA -0.938 55.450 56.400 -0.021 0.000 0.945 228 E CB 0.297 29.984 29.700 -0.021 0.000 1.057 228 E HN 0.306 nan 8.360 nan 0.000 0.479 229 L N 2.735 123.951 121.223 -0.012 0.000 2.499 229 L HA -0.024 4.316 4.340 0.000 0.000 0.273 229 L C -0.079 176.786 176.870 -0.009 0.000 1.195 229 L CA 0.332 55.166 54.840 -0.009 0.000 0.882 229 L CB -0.310 41.745 42.059 -0.007 0.000 1.133 229 L HN 0.523 nan 8.230 nan 0.000 0.483 230 N N 1.669 120.365 118.700 -0.007 0.000 2.782 230 N HA -0.224 4.516 4.740 0.000 0.000 0.251 230 N C -0.198 175.307 175.510 -0.007 0.000 1.101 230 N CA 1.281 54.327 53.050 -0.006 0.000 0.764 230 N CB -1.021 37.463 38.487 -0.005 0.000 1.122 230 N HN 0.873 nan 8.380 nan 0.000 0.561 235 S N 0.179 115.880 115.700 0.001 0.000 2.566 235 S HA 0.621 5.091 4.470 0.000 0.000 0.298 235 S C 1.309 175.886 174.600 -0.037 0.000 1.083 235 S CA 0.241 58.429 58.200 -0.020 0.000 0.978 235 S CB 1.237 64.415 63.200 -0.037 0.000 1.073 235 S HN 2.227 nan 8.310 nan 0.000 0.491 236 V N 2.536 122.385 119.914 -0.109 0.000 2.568 236 V HA -0.071 4.049 4.120 0.000 0.000 0.253 236 V C 1.993 177.972 176.094 -0.192 0.000 1.072 236 V CA 1.340 63.536 62.300 -0.174 0.000 1.084 236 V CB -0.789 30.784 31.823 -0.416 0.000 0.676 236 V HN 0.728 nan 8.190 nan 0.000 0.469 237 K N 1.870 122.172 120.400 -0.163 0.000 2.209 237 K HA -0.082 4.238 4.320 0.000 0.000 0.204 237 K C 2.589 179.183 176.600 -0.011 0.000 1.048 237 K CA 1.709 57.925 56.287 -0.119 0.000 0.940 237 K CB -0.663 31.783 32.500 -0.090 0.000 0.729 237 K HN 0.812 nan 8.250 nan 0.000 0.451 238 S N 1.198 116.902 115.700 0.007 0.000 2.387 238 S HA -0.122 4.348 4.470 0.000 0.000 0.226 238 S C 1.496 176.191 174.600 0.159 0.000 1.026 238 S CA 1.108 59.344 58.200 0.061 0.000 0.972 238 S CB -0.084 63.124 63.200 0.014 0.000 0.814 238 S HN 0.110 nan 8.310 nan 0.000 0.477 239 D N 1.572 122.050 120.400 0.129 0.000 2.178 239 D HA 0.097 4.737 4.640 0.000 0.000 0.202 239 D C 1.821 178.224 176.300 0.171 0.000 0.974 239 D CA 0.798 54.906 54.000 0.182 0.000 0.841 239 D CB -0.339 40.590 40.800 0.217 0.000 0.953 239 D HN 0.468 nan 8.370 nan 0.000 0.478 240 I N 0.328 120.949 120.570 0.085 0.000 2.252 240 I HA -0.207 3.963 4.170 0.000 0.000 0.245 240 I C 2.445 178.604 176.117 0.070 0.000 1.102 240 I CA 0.649 61.964 61.300 0.025 0.000 1.385 240 I CB -0.087 37.830 38.000 -0.139 0.000 1.064 240 I HN 0.199 nan 8.210 nan 0.000 0.414 241 W N 1.825 123.097 121.300 -0.046 0.000 2.318 241 W HA -0.266 4.394 4.660 0.000 0.000 0.313 241 W C 2.450 178.989 176.519 0.033 0.000 1.221 241 W CA 2.042 59.375 57.345 -0.021 0.000 1.266 241 W CB -0.510 28.949 29.460 -0.003 0.000 1.150 241 W HN 0.080 nan 8.180 nan 0.000 0.496 242 S N 1.384 117.292 115.700 0.347 0.000 2.382 242 S HA -0.234 4.236 4.470 0.000 0.000 0.228 242 S C 1.743 176.418 174.600 0.126 0.000 1.027 242 S CA 1.528 59.907 58.200 0.298 0.000 0.991 242 S CB -0.874 62.528 63.200 0.336 0.000 0.823 242 S HN 0.319 nan 8.310 nan 0.000 0.469 243 L N 2.343 123.618 121.223 0.087 0.000 2.013 243 L HA -0.057 4.283 4.340 0.000 0.000 0.212 243 L C 2.234 179.103 176.870 -0.000 0.000 1.073 243 L CA 2.260 57.139 54.840 0.065 0.000 0.753 243 L CB -1.385 40.735 42.059 0.102 0.000 0.890 243 L HN 0.284 nan 8.230 nan 0.000 0.432 244 G N 0.027 108.746 108.800 -0.135 0.000 2.440 244 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 244 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 244 G C 1.536 176.248 174.900 -0.313 0.000 1.154 244 G CA 1.036 45.974 45.100 -0.270 0.000 0.767 244 G HN 0.405 nan 8.290 nan 0.000 0.552 245 I N 1.379 121.743 120.570 -0.343 0.000 2.226 245 I HA -0.111 4.059 4.170 0.000 0.000 0.245 245 I C 2.886 178.964 176.117 -0.065 0.000 1.100 245 I CA 1.453 62.589 61.300 -0.274 0.000 1.374 245 I CB -1.529 36.394 38.000 -0.128 0.000 1.057 245 I HN 0.108 nan 8.210 nan 0.000 0.413 246 T N 0.898 115.495 114.554 0.071 0.000 2.746 246 T HA -0.132 4.218 4.350 0.000 0.000 0.267 246 T C 1.935 176.663 174.700 0.045 0.000 1.039 246 T CA 1.172 63.349 62.100 0.128 0.000 1.142 246 T CB -0.034 68.898 68.868 0.108 0.000 0.866 246 T HN 0.100 nan 8.240 nan 0.000 0.444 247 M N 0.486 120.099 119.600 0.021 0.000 2.200 247 M HA 0.174 4.654 4.480 0.000 0.000 0.265 247 M C 2.249 178.520 176.300 -0.048 0.000 1.066 247 M CA 1.028 56.364 55.300 0.059 0.000 1.127 247 M CB -1.087 31.623 32.600 0.183 0.000 1.379 247 M HN 0.272 nan 8.290 nan 0.000 0.420 248 I N -0.301 120.140 120.570 -0.216 0.000 2.252 248 I HA -0.276 3.894 4.170 0.000 0.000 0.245 248 I C 2.417 178.376 176.117 -0.263 0.000 1.102 248 I CA 1.148 62.243 61.300 -0.342 0.000 1.385 248 I CB -0.447 37.288 38.000 -0.441 0.000 1.064 248 I HN 0.380 nan 8.210 nan 0.000 0.414 249 E N 1.562 121.639 120.200 -0.206 0.000 2.070 249 E HA -0.243 4.107 4.350 0.000 0.000 0.197 249 E C 2.326 178.716 176.600 -0.349 0.000 1.004 249 E CA 1.486 57.763 56.400 -0.207 0.000 0.805 249 E CB -0.075 29.614 29.700 -0.018 0.000 0.744 249 E HN 0.429 nan 8.360 nan 0.000 0.451 250 L N 0.140 121.219 121.223 -0.240 0.000 2.083 250 L HA -0.138 4.202 4.340 0.000 0.000 0.209 250 L C 2.635 179.450 176.870 -0.091 0.000 1.083 250 L CA 0.999 55.719 54.840 -0.200 0.000 0.752 250 L CB -0.441 41.615 42.059 -0.005 0.000 0.899 250 L HN 0.227 nan 8.230 nan 0.000 0.433 251 A N 0.723 123.513 122.820 -0.050 0.000 1.898 251 A HA -0.120 4.200 4.320 0.000 0.000 0.216 251 A C 2.089 179.724 177.584 0.084 0.000 1.181 251 A CA 1.782 53.844 52.037 0.040 0.000 0.620 251 A CB -0.536 18.358 19.000 -0.178 0.000 0.819 251 A HN 0.586 nan 8.150 nan 0.000 0.442 252 I N -4.994 115.547 120.570 -0.048 0.000 4.018 252 I HA 0.377 4.547 4.170 0.000 0.000 0.337 252 I C 0.052 176.151 176.117 -0.030 0.000 1.327 252 I CA -0.151 61.152 61.300 0.005 0.000 1.100 252 I CB 0.265 38.236 38.000 -0.047 0.000 1.025 252 I HN 0.068 nan 8.210 nan 0.000 0.396 253 L N 2.190 123.329 121.223 -0.140 0.000 3.730 253 L HA -0.226 4.114 4.340 0.000 0.000 0.410 253 L C -0.129 176.748 176.870 0.012 0.000 1.234 253 L CA 0.872 55.622 54.840 -0.149 0.000 0.911 253 L CB -1.943 40.164 42.059 0.079 0.000 1.942 253 L HN 0.822 nan 8.230 nan 0.000 0.860 254 R N -1.955 118.505 120.500 -0.065 0.000 2.709 254 R HA 0.461 4.801 4.340 0.000 0.000 0.270 254 R C -0.686 175.649 176.300 0.059 0.000 1.038 254 R CA -1.113 55.043 56.100 0.094 0.000 0.872 254 R CB 0.739 31.084 30.300 0.075 0.000 1.259 254 R HN -0.133 nan 8.270 nan 0.000 0.473 255 F N 4.039 123.999 119.950 0.016 0.000 2.602 255 F HA 0.167 4.694 4.527 0.000 0.000 0.385 255 F C -1.425 174.317 175.800 -0.097 0.000 1.063 255 F CA -1.535 56.443 58.000 -0.037 0.000 1.233 255 F CB 0.882 39.858 39.000 -0.039 0.000 1.067 255 F HN 0.482 nan 8.300 nan 0.000 0.564 256 P HA -0.070 nan 4.420 nan 0.000 0.245 256 P C -1.072 175.780 177.300 -0.746 0.000 1.212 256 P CA 0.899 63.595 63.100 -0.673 0.000 0.774 256 P CB -0.214 31.057 31.700 -0.714 0.000 0.999 257 Y N 0.107 120.087 120.300 -0.534 0.000 2.377 257 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 257 Y C 0.633 176.516 175.900 -0.028 0.000 1.011 257 Y CA -0.843 57.155 58.100 -0.170 0.000 1.093 257 Y CB 0.962 39.407 38.460 -0.025 0.000 1.201 257 Y HN -0.274 nan 8.280 nan 0.000 0.455 258 D N 1.825 122.296 120.400 0.118 0.000 2.428 258 D HA 0.201 4.842 4.640 0.000 0.000 0.221 258 D C -0.572 175.746 176.300 0.030 0.000 1.123 258 D CA -0.065 53.923 54.000 -0.019 0.000 0.869 258 D CB 0.766 41.616 40.800 0.084 0.000 1.032 258 D HN 0.509 nan 8.370 nan 0.000 0.506 259 S N 1.644 117.263 115.700 -0.136 0.000 2.256 259 S HA 0.122 4.592 4.470 0.000 0.000 0.210 259 S C 0.865 175.447 174.600 -0.031 0.000 1.329 259 S CA -0.913 57.289 58.200 0.002 0.000 1.267 259 S CB -0.071 63.156 63.200 0.045 0.000 1.086 259 S HN 0.494 nan 8.310 nan 0.000 0.468 260 W N 1.982 123.313 121.300 0.052 0.000 2.961 260 W HA 0.164 4.824 4.660 0.000 0.000 0.240 260 W C 1.101 177.637 176.519 0.029 0.000 1.305 260 W CA 0.050 57.417 57.345 0.038 0.000 1.465 260 W CB -0.203 29.278 29.460 0.035 0.000 1.135 260 W HN 0.647 nan 8.180 nan 0.000 0.688 261 G N 0.719 109.638 108.800 0.199 0.000 2.510 261 G HA2 0.279 4.239 3.960 0.000 0.000 0.280 261 G HA3 0.279 4.239 3.960 0.000 0.000 0.280 261 G C 0.188 175.148 174.900 0.100 0.000 1.386 261 G CA -0.286 44.899 45.100 0.141 0.000 1.047 261 G HN -0.035 nan 8.290 nan 0.000 0.527 262 T N -1.521 113.093 114.554 0.100 0.000 2.748 262 T HA 0.224 4.574 4.350 0.000 0.000 0.304 262 T C -1.536 173.211 174.700 0.079 0.000 1.041 262 T CA -0.674 61.484 62.100 0.095 0.000 1.033 262 T CB 1.095 70.040 68.868 0.128 0.000 0.995 262 T HN 0.143 nan 8.240 nan 0.000 0.536 263 P HA -0.070 nan 4.420 nan 0.000 0.216 263 P C 1.320 178.678 177.300 0.096 0.000 1.153 263 P CA 0.724 63.859 63.100 0.058 0.000 0.858 263 P CB -0.192 31.542 31.700 0.057 0.000 0.789 264 F N 0.795 120.738 119.950 -0.011 0.000 2.091 264 F HA -0.243 4.284 4.527 0.000 0.000 0.299 264 F C 2.089 177.880 175.800 -0.014 0.000 1.103 264 F CA 1.805 59.797 58.000 -0.013 0.000 1.228 264 F CB -0.947 38.050 39.000 -0.007 0.000 0.984 264 F HN -0.068 nan 8.300 nan 0.000 0.477 265 Q N -0.509 119.243 119.800 -0.079 0.000 2.172 265 Q HA -0.180 4.161 4.340 0.000 0.000 0.200 265 Q C 2.197 178.097 176.000 -0.167 0.000 0.964 265 Q CA 1.437 57.123 55.803 -0.195 0.000 0.855 265 Q CB -0.208 28.523 28.738 -0.011 0.000 0.918 265 Q HN 0.598 nan 8.270 nan 0.000 0.444 266 Q N 0.253 119.993 119.800 -0.100 0.000 2.079 266 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 266 Q C 2.051 177.939 176.000 -0.186 0.000 0.974 266 Q CA 0.960 56.694 55.803 -0.114 0.000 0.840 266 Q CB 0.022 28.715 28.738 -0.077 0.000 0.898 266 Q HN 0.365 nan 8.270 nan 0.000 0.430 267 L N 0.658 121.776 121.223 -0.174 0.000 2.056 267 L HA -0.161 4.179 4.340 0.000 0.000 0.207 267 L C 2.535 179.255 176.870 -0.250 0.000 1.078 267 L CA 1.049 55.781 54.840 -0.180 0.000 0.749 267 L CB -0.374 41.624 42.059 -0.101 0.000 0.901 267 L HN 0.147 nan 8.230 nan 0.000 0.433 268 K N 0.290 120.466 120.400 -0.373 0.000 2.103 268 K HA -0.287 4.033 4.320 0.000 0.000 0.207 268 K C 2.175 178.626 176.600 -0.248 0.000 1.048 268 K CA 1.796 57.846 56.287 -0.395 0.000 0.930 268 K CB -0.039 32.063 32.500 -0.663 0.000 0.716 268 K HN 0.311 nan 8.250 nan 0.000 0.444 269 Q N 0.397 120.059 119.800 -0.230 0.000 2.050 269 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 269 Q C 1.888 177.778 176.000 -0.183 0.000 0.980 269 Q CA 1.907 57.614 55.803 -0.162 0.000 0.840 269 Q CB 0.024 28.678 28.738 -0.139 0.000 0.898 269 Q HN 0.182 nan 8.270 nan 0.000 0.424 270 V N 0.242 119.949 119.914 -0.345 0.000 2.295 270 V HA -0.245 3.875 4.120 0.000 0.000 0.246 270 V C 2.383 178.411 176.094 -0.110 0.000 1.049 270 V CA 1.596 63.727 62.300 -0.281 0.000 1.024 270 V CB -0.541 31.100 31.823 -0.305 0.000 0.648 270 V HN 0.290 nan 8.190 nan 0.000 0.447 271 V N -0.205 119.618 119.914 -0.152 0.000 2.343 271 V HA -0.251 3.869 4.120 0.000 0.000 0.247 271 V C 2.298 178.345 176.094 -0.078 0.000 1.051 271 V CA 2.251 64.473 62.300 -0.129 0.000 1.036 271 V CB -0.488 31.256 31.823 -0.131 0.000 0.654 271 V HN 0.635 nan 8.190 nan 0.000 0.451 272 E N -1.214 118.946 120.200 -0.067 0.000 2.340 272 E HA 0.099 4.449 4.350 0.000 0.000 0.198 272 E C 0.626 177.229 176.600 0.004 0.000 0.961 272 E CA -0.090 56.289 56.400 -0.036 0.000 0.905 272 E CB 0.420 30.088 29.700 -0.053 0.000 0.884 272 E HN 0.656 nan 8.360 nan 0.000 0.491 273 E N 1.580 121.801 120.200 0.035 0.000 2.283 273 E HA 0.230 4.580 4.350 0.000 0.000 0.267 273 E C -2.499 174.170 176.600 0.115 0.000 1.045 273 E CA -2.249 54.197 56.400 0.077 0.000 0.884 273 E CB 0.721 30.486 29.700 0.108 0.000 1.106 273 E HN -0.114 nan 8.360 nan 0.000 0.408 274 P HA -0.081 nan 4.420 nan 0.000 0.266 274 P C -0.528 176.835 177.300 0.105 0.000 1.193 274 P CA 0.093 63.237 63.100 0.073 0.000 0.770 274 P CB 0.422 32.136 31.700 0.023 0.000 0.836 275 S N 2.655 118.415 115.700 0.100 0.000 2.589 275 S HA 0.347 4.817 4.470 0.000 0.000 0.265 275 S C -2.252 172.228 174.600 -0.201 0.000 1.342 275 S CA -0.959 57.267 58.200 0.043 0.000 1.005 275 S CB -0.832 62.389 63.200 0.035 0.000 0.909 275 S HN 0.254 nan 8.310 nan 0.000 0.555 276 P HA 0.246 nan 4.420 nan 0.000 0.272 276 P C -0.836 176.230 177.300 -0.391 0.000 1.223 276 P CA -0.370 62.430 63.100 -0.499 0.000 0.784 276 P CB 0.318 31.579 31.700 -0.732 0.000 0.923 277 Q N 1.275 120.880 119.800 -0.325 0.000 2.397 277 Q HA 0.502 4.842 4.340 0.000 0.000 0.275 277 Q C -1.237 174.585 176.000 -0.297 0.000 1.090 277 Q CA -0.992 54.636 55.803 -0.293 0.000 0.809 277 Q CB 1.190 29.807 28.738 -0.202 0.000 1.362 277 Q HN 0.245 nan 8.270 nan 0.000 0.431 278 L N 2.964 123.971 121.223 -0.360 0.000 2.416 278 L HA 0.322 4.662 4.340 0.000 0.000 0.272 278 L C -1.846 174.955 176.870 -0.114 0.000 1.161 278 L CA -1.892 52.737 54.840 -0.352 0.000 0.845 278 L CB 0.355 42.022 42.059 -0.654 0.000 1.119 278 L HN 0.517 nan 8.230 nan 0.000 0.464 279 P HA 0.016 nan 4.420 nan 0.000 0.267 279 P C 0.038 177.410 177.300 0.120 0.000 1.209 279 P CA -0.129 63.017 63.100 0.076 0.000 0.763 279 P CB 1.189 32.948 31.700 0.099 0.000 0.816 280 A N 4.008 126.855 122.820 0.046 0.000 2.066 280 A HA -0.151 4.169 4.320 0.000 0.000 0.218 280 A C 1.540 179.150 177.584 0.045 0.000 1.157 280 A CA 1.430 53.495 52.037 0.046 0.000 0.670 280 A CB -0.719 18.290 19.000 0.015 0.000 0.804 280 A HN 0.568 nan 8.150 nan 0.000 0.453 281 D N -0.617 119.795 120.400 0.021 0.000 2.347 281 D HA -0.065 4.575 4.640 0.000 0.000 0.213 281 D C 1.079 177.347 176.300 -0.052 0.000 0.985 281 D CA 0.699 54.694 54.000 -0.008 0.000 0.879 281 D CB -0.078 40.714 40.800 -0.014 0.000 0.919 281 D HN 0.286 nan 8.370 nan 0.000 0.526 282 K N -0.675 119.674 120.400 -0.084 0.000 2.380 282 K HA 0.225 4.545 4.320 0.000 0.000 0.198 282 K C -0.229 175.998 176.600 -0.622 0.000 1.070 282 K CA -0.103 55.979 56.287 -0.341 0.000 1.040 282 K CB 0.708 32.940 32.500 -0.447 0.000 0.903 282 K HN 0.162 nan 8.250 nan 0.000 0.549 283 F N 0.764 120.730 119.950 0.026 0.000 2.603 283 F HA 0.252 4.779 4.527 0.000 0.000 0.317 283 F C 0.656 176.507 175.800 0.084 0.000 1.066 283 F CA -1.306 56.743 58.000 0.082 0.000 0.941 283 F CB 1.306 40.349 39.000 0.072 0.000 1.291 283 F HN -0.216 nan 8.300 nan 0.000 0.472 284 S N 0.760 116.676 115.700 0.360 0.000 2.584 284 S HA 0.399 4.869 4.470 0.000 0.000 0.270 284 S C 0.973 175.705 174.600 0.220 0.000 1.346 284 S CA -0.183 58.169 58.200 0.253 0.000 1.018 284 S CB 1.209 64.583 63.200 0.289 0.000 0.899 284 S HN 0.890 nan 8.310 nan 0.000 0.542 285 A N 1.809 124.727 122.820 0.164 0.000 1.902 285 A HA -0.078 4.242 4.320 0.000 0.000 0.217 285 A C 1.987 179.679 177.584 0.180 0.000 1.181 285 A CA 1.753 53.870 52.037 0.133 0.000 0.623 285 A CB -1.240 17.822 19.000 0.103 0.000 0.818 285 A HN 0.942 nan 8.150 nan 0.000 0.443 286 E N -0.766 119.586 120.200 0.253 0.000 2.070 286 E HA -0.198 4.152 4.350 0.000 0.000 0.197 286 E C 1.672 178.465 176.600 0.321 0.000 1.004 286 E CA 1.492 58.129 56.400 0.395 0.000 0.805 286 E CB -0.492 29.502 29.700 0.491 0.000 0.744 286 E HN 0.610 nan 8.360 nan 0.000 0.451 287 F N 0.951 120.851 119.950 -0.084 0.000 2.128 287 F HA -0.091 4.436 4.527 0.000 0.000 0.295 287 F C 2.056 177.649 175.800 -0.346 0.000 1.100 287 F CA 0.547 58.182 58.000 -0.609 0.000 1.260 287 F CB -0.575 38.095 39.000 -0.549 0.000 1.009 287 F HN -0.146 nan 8.300 nan 0.000 0.476 288 V N 0.455 120.258 119.914 -0.186 0.000 2.324 288 V HA -0.339 3.781 4.120 0.000 0.000 0.250 288 V C 2.143 178.135 176.094 -0.169 0.000 1.060 288 V CA 2.406 64.554 62.300 -0.253 0.000 1.042 288 V CB -0.796 30.974 31.823 -0.088 0.000 0.650 288 V HN 0.303 nan 8.190 nan 0.000 0.450 289 D N -0.982 119.414 120.400 -0.007 0.000 2.123 289 D HA -0.186 4.455 4.640 0.000 0.000 0.200 289 D C 1.921 178.233 176.300 0.021 0.000 0.976 289 D CA 0.993 55.038 54.000 0.075 0.000 0.831 289 D CB -0.161 40.789 40.800 0.250 0.000 0.974 289 D HN 0.366 nan 8.370 nan 0.000 0.469 290 F N 0.943 120.724 119.950 -0.282 0.000 2.069 290 F HA -0.237 4.290 4.527 0.000 0.000 0.298 290 F C 2.478 178.068 175.800 -0.350 0.000 1.113 290 F CA 2.507 60.168 58.000 -0.566 0.000 1.214 290 F CB -0.886 37.786 39.000 -0.546 0.000 0.978 290 F HN 0.077 nan 8.300 nan 0.000 0.474 291 T N -2.165 112.245 114.554 -0.240 0.000 2.821 291 T HA -0.184 4.166 4.350 0.000 0.000 0.267 291 T C 2.239 176.722 174.700 -0.361 0.000 1.046 291 T CA 1.363 63.249 62.100 -0.357 0.000 1.139 291 T CB -1.209 67.347 68.868 -0.519 0.000 0.871 291 T HN 0.421 nan 8.240 nan 0.000 0.454 292 S N 1.276 116.803 115.700 -0.289 0.000 2.423 292 S HA -0.150 4.320 4.470 0.000 0.000 0.231 292 S C 2.173 176.665 174.600 -0.179 0.000 1.014 292 S CA 0.538 58.607 58.200 -0.218 0.000 0.965 292 S CB -0.535 62.575 63.200 -0.151 0.000 0.785 292 S HN 0.410 nan 8.310 nan 0.000 0.495 293 Q N 0.734 120.416 119.800 -0.197 0.000 2.083 293 Q HA 0.051 4.391 4.340 0.000 0.000 0.198 293 Q C 2.611 178.488 176.000 -0.205 0.000 0.969 293 Q CA 1.341 57.045 55.803 -0.166 0.000 0.838 293 Q CB -1.279 27.367 28.738 -0.154 0.000 0.900 293 Q HN 0.676 nan 8.270 nan 0.000 0.436 294 C N 0.414 119.517 119.300 -0.328 0.000 2.411 294 C HA -0.081 4.380 4.460 0.000 0.000 0.279 294 C C 2.194 177.070 174.990 -0.190 0.000 1.288 294 C CA 0.532 59.377 59.018 -0.289 0.000 1.764 294 C CB -0.844 26.667 27.740 -0.383 0.000 1.974 294 C HN 0.349 nan 8.230 nan 0.000 0.498 295 L N 0.243 121.313 121.223 -0.255 0.000 2.872 295 L HA 0.149 4.489 4.340 0.000 0.000 0.245 295 L C 0.385 177.263 176.870 0.014 0.000 1.211 295 L CA 0.073 54.721 54.840 -0.320 0.000 1.013 295 L CB -0.370 41.347 42.059 -0.570 0.000 1.326 295 L HN 0.245 nan 8.230 nan 0.000 0.525 296 K N 1.125 121.566 120.400 0.070 0.000 2.416 296 K HA 0.035 4.355 4.320 0.000 0.000 0.283 296 K C 0.738 177.472 176.600 0.223 0.000 1.037 296 K CA -0.262 56.088 56.287 0.106 0.000 0.995 296 K CB 1.127 33.648 32.500 0.035 0.000 0.938 296 K HN 0.026 nan 8.250 nan 0.000 0.475 297 K N 1.384 121.901 120.400 0.195 0.000 2.063 297 K HA -0.156 4.165 4.320 0.000 0.000 0.208 297 K C 0.784 177.394 176.600 0.017 0.000 1.048 297 K CA 1.085 57.449 56.287 0.129 0.000 0.928 297 K CB -0.245 32.300 32.500 0.075 0.000 0.713 297 K HN 0.512 nan 8.250 nan 0.000 0.442 298 N N 1.550 120.262 118.700 0.020 0.000 2.405 298 N HA -0.034 4.706 4.740 0.000 0.000 0.260 298 N C 0.754 176.262 175.510 -0.004 0.000 1.152 298 N CA 0.205 53.251 53.050 -0.008 0.000 0.948 298 N CB 0.996 39.479 38.487 -0.006 0.000 1.111 298 N HN 0.082 nan 8.380 nan 0.000 0.485 299 S N 2.285 117.970 115.700 -0.026 0.000 2.423 299 S HA -0.136 4.334 4.470 0.000 0.000 0.231 299 S C 1.721 176.303 174.600 -0.029 0.000 1.014 299 S CA 0.672 58.857 58.200 -0.024 0.000 0.965 299 S CB -0.017 63.154 63.200 -0.049 0.000 0.785 299 S HN 0.425 nan 8.310 nan 0.000 0.495 300 K N 1.255 121.638 120.400 -0.028 0.000 2.147 300 K HA 0.010 4.330 4.320 0.000 0.000 0.205 300 K C 1.922 178.506 176.600 -0.027 0.000 1.049 300 K CA 1.514 57.784 56.287 -0.028 0.000 0.936 300 K CB -0.746 31.740 32.500 -0.023 0.000 0.722 300 K HN 0.804 nan 8.250 nan 0.000 0.446 301 E N -0.263 119.926 120.200 -0.019 0.000 2.481 301 E HA 0.034 4.384 4.350 0.000 0.000 0.195 301 E C 0.417 177.001 176.600 -0.027 0.000 1.047 301 E CA -0.020 56.369 56.400 -0.018 0.000 0.867 301 E CB 0.127 29.822 29.700 -0.009 0.000 0.858 301 E HN 0.322 nan 8.360 nan 0.000 0.513 302 R N 2.065 122.546 120.500 -0.033 0.000 2.539 302 R HA 0.150 4.490 4.340 0.000 0.000 0.275 302 R C -2.220 174.028 176.300 -0.086 0.000 1.077 302 R CA -1.682 54.384 56.100 -0.058 0.000 1.097 302 R CB 0.105 30.378 30.300 -0.046 0.000 1.018 302 R HN -0.032 nan 8.270 nan 0.000 0.483 303 P HA -0.007 nan 4.420 nan 0.000 0.272 303 P C -0.285 176.913 177.300 -0.170 0.000 1.240 303 P CA -0.303 62.731 63.100 -0.110 0.000 0.791 303 P CB 0.582 32.224 31.700 -0.096 0.000 0.978 304 T N -1.371 113.097 114.554 -0.143 0.000 2.788 304 T HA 0.149 4.499 4.350 0.000 0.000 0.280 304 T C 1.005 175.598 174.700 -0.179 0.000 0.984 304 T CA 0.038 62.024 62.100 -0.191 0.000 0.972 304 T CB -0.095 68.724 68.868 -0.081 0.000 1.039 304 T HN 0.207 nan 8.240 nan 0.000 0.530 305 Y N 1.265 121.539 120.300 -0.044 0.000 2.145 305 Y HA 0.100 4.650 4.550 0.000 0.000 0.286 305 Y C -0.428 175.420 175.900 -0.088 0.000 1.145 305 Y CA 1.021 59.089 58.100 -0.053 0.000 1.148 305 Y CB -2.263 36.188 38.460 -0.015 0.000 0.981 305 Y HN 0.537 nan 8.280 nan 0.000 0.507 306 P HA -0.173 nan 4.420 nan 0.000 0.216 306 P C 1.088 178.367 177.300 -0.035 0.000 1.150 306 P CA 2.045 65.150 63.100 0.009 0.000 0.843 306 P CB 0.000 31.719 31.700 0.031 0.000 0.787 307 E N -0.903 119.284 120.200 -0.022 0.000 2.106 307 E HA -0.094 4.256 4.350 0.000 0.000 0.192 307 E C 1.999 178.600 176.600 0.002 0.000 0.984 307 E CA 0.696 57.087 56.400 -0.015 0.000 0.806 307 E CB -0.520 29.169 29.700 -0.019 0.000 0.750 307 E HN 0.225 nan 8.360 nan 0.000 0.458 308 L N 0.480 121.690 121.223 -0.021 0.000 2.093 308 L HA -0.135 4.205 4.340 0.000 0.000 0.208 308 L C 2.346 179.125 176.870 -0.153 0.000 1.085 308 L CA 0.601 55.457 54.840 0.027 0.000 0.755 308 L CB -0.236 41.849 42.059 0.043 0.000 0.904 308 L HN 0.270 nan 8.230 nan 0.000 0.435 309 M N -0.952 118.366 119.600 -0.469 0.000 2.446 309 M HA -0.171 4.310 4.480 0.000 0.000 0.263 309 M C 1.461 177.492 176.300 -0.450 0.000 1.066 309 M CA 1.306 55.944 55.300 -1.102 0.000 1.087 309 M CB -0.628 31.598 32.600 -0.624 0.000 1.406 309 M HN 0.326 nan 8.290 nan 0.000 0.459 310 Q N -1.148 118.587 119.800 -0.108 0.000 2.282 310 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 310 Q C 0.461 176.548 176.000 0.144 0.000 0.878 310 Q CA 0.114 55.942 55.803 0.041 0.000 0.944 310 Q CB 0.028 28.776 28.738 0.016 0.000 1.100 310 Q HN 0.474 nan 8.270 nan 0.000 0.509 311 H N 2.038 121.206 119.070 0.162 0.000 2.732 311 H HA 0.039 4.595 4.556 0.000 0.000 0.351 311 H C -1.680 173.824 175.328 0.294 0.000 1.090 311 H CA -1.325 54.882 56.048 0.265 0.000 1.431 311 H CB 1.518 31.548 29.762 0.445 0.000 1.447 311 H HN -0.164 nan 8.280 nan 0.000 0.582 312 P HA -0.142 nan 4.420 nan 0.000 0.222 312 P C 1.345 178.853 177.300 0.347 0.000 1.147 312 P CA 0.754 63.992 63.100 0.230 0.000 0.790 312 P CB -0.106 31.654 31.700 0.101 0.000 0.780 313 F N -0.669 119.561 119.950 0.466 0.000 2.102 313 F HA -0.138 4.389 4.527 0.000 0.000 0.298 313 F C 2.066 177.928 175.800 0.104 0.000 1.105 313 F CA 1.229 59.356 58.000 0.212 0.000 1.239 313 F CB -0.913 38.123 39.000 0.060 0.000 0.991 313 F HN -0.178 nan 8.300 nan 0.000 0.474 314 F N 1.019 120.989 119.950 0.033 0.000 2.075 314 F HA -0.198 4.329 4.527 0.000 0.000 0.297 314 F C 2.770 178.514 175.800 -0.093 0.000 1.113 314 F CA 2.510 60.459 58.000 -0.084 0.000 1.218 314 F CB -0.897 38.186 39.000 0.139 0.000 0.984 314 F HN 0.068 nan 8.300 nan 0.000 0.472 315 T N -0.785 113.932 114.554 0.271 0.000 2.867 315 T HA -0.215 4.135 4.350 0.000 0.000 0.268 315 T C 1.881 176.528 174.700 -0.087 0.000 1.057 315 T CA 1.273 63.452 62.100 0.133 0.000 1.136 315 T CB -0.945 68.024 68.868 0.169 0.000 0.874 315 T HN 0.329 nan 8.240 nan 0.000 0.466 316 L N 0.730 121.853 121.223 -0.167 0.000 2.083 316 L HA -0.036 4.305 4.340 0.000 0.000 0.209 316 L C 2.377 178.945 176.870 -0.504 0.000 1.083 316 L CA 1.812 56.446 54.840 -0.344 0.000 0.752 316 L CB -0.691 41.102 42.059 -0.443 0.000 0.899 316 L HN 0.322 nan 8.230 nan 0.000 0.433 317 H N -1.293 117.532 119.070 -0.407 0.000 2.582 317 H HA 0.064 4.620 4.556 0.000 0.000 0.269 317 H C 1.848 176.920 175.328 -0.427 0.000 0.962 317 H CA 0.855 56.622 56.048 -0.468 0.000 1.230 317 H CB 0.304 29.639 29.762 -0.712 0.000 1.445 317 H HN 0.536 nan 8.280 nan 0.000 0.528 318 E N 1.362 121.322 120.200 -0.399 0.000 2.110 318 E HA -0.142 4.208 4.350 0.000 0.000 0.193 318 E C 2.024 178.512 176.600 -0.186 0.000 0.988 318 E CA 1.614 57.787 56.400 -0.378 0.000 0.804 318 E CB 0.358 29.769 29.700 -0.482 0.000 0.745 318 E HN 0.390 nan 8.360 nan 0.000 0.458 319 S N -0.099 115.509 115.700 -0.153 0.000 2.439 319 S HA 0.034 4.504 4.470 0.000 0.000 0.224 319 S C 1.027 175.573 174.600 -0.091 0.000 1.029 319 S CA -0.133 58.010 58.200 -0.095 0.000 0.946 319 S CB -0.038 63.117 63.200 -0.076 0.000 0.797 319 S HN 0.026 nan 8.310 nan 0.000 0.504 320 K N 1.818 122.147 120.400 -0.118 0.000 2.524 320 K HA 0.191 4.511 4.320 0.000 0.000 0.279 320 K C 0.293 176.854 176.600 -0.064 0.000 0.993 320 K CA 0.413 56.644 56.287 -0.094 0.000 1.030 320 K CB 0.127 32.566 32.500 -0.101 0.000 0.891 320 K HN 0.402 nan 8.250 nan 0.000 0.488 321 G N 3.210 111.980 108.800 -0.050 0.000 2.915 321 G HA2 0.082 4.043 3.960 0.000 0.000 0.298 321 G HA3 0.082 4.043 3.960 0.000 0.000 0.298 321 G C -0.521 174.359 174.900 -0.033 0.000 0.837 321 G CA -0.288 44.790 45.100 -0.037 0.000 1.752 321 G HN 0.503 nan 8.290 nan 0.000 0.526 322 T N 1.316 115.848 114.554 -0.038 0.000 2.767 322 T HA 0.163 4.514 4.350 0.000 0.000 0.284 322 T C -0.337 174.347 174.700 -0.026 0.000 0.973 322 T CA -0.398 61.679 62.100 -0.038 0.000 0.996 322 T CB 1.745 70.576 68.868 -0.061 0.000 0.927 322 T HN 0.339 nan 8.240 nan 0.000 0.456 323 D N 3.645 124.039 120.400 -0.009 0.000 2.508 323 D HA 0.128 4.768 4.640 0.000 0.000 0.224 323 D C 1.124 177.449 176.300 0.041 0.000 1.171 323 D CA -0.282 53.727 54.000 0.014 0.000 1.006 323 D CB 0.141 40.956 40.800 0.025 0.000 1.073 323 D HN 0.217 nan 8.370 nan 0.000 0.513 324 V N 3.360 123.291 119.914 0.029 0.000 2.379 324 V HA -0.174 3.946 4.120 0.000 0.000 0.245 324 V C 2.539 178.696 176.094 0.105 0.000 1.044 324 V CA 1.624 63.962 62.300 0.063 0.000 1.036 324 V CB -0.673 31.153 31.823 0.006 0.000 0.664 324 V HN 0.586 nan 8.190 nan 0.000 0.453 325 A N 0.072 122.925 122.820 0.056 0.000 1.892 325 A HA -0.273 4.047 4.320 0.000 0.000 0.218 325 A C 2.497 180.127 177.584 0.076 0.000 1.188 325 A CA 2.621 54.687 52.037 0.049 0.000 0.631 325 A CB -0.824 18.189 19.000 0.023 0.000 0.822 325 A HN 0.510 nan 8.150 nan 0.000 0.447 326 S N -1.563 114.191 115.700 0.090 0.000 2.368 326 S HA -0.089 4.381 4.470 0.000 0.000 0.224 326 S C 1.645 176.332 174.600 0.145 0.000 1.029 326 S CA 1.312 59.569 58.200 0.095 0.000 0.988 326 S CB -0.463 62.788 63.200 0.085 0.000 0.838 326 S HN 0.609 nan 8.310 nan 0.000 0.462 327 F N 2.372 122.356 119.950 0.056 0.000 2.134 327 F HA -0.089 4.438 4.527 0.001 0.000 0.299 327 F C 2.111 178.012 175.800 0.168 0.000 1.097 327 F CA 0.825 58.883 58.000 0.096 0.000 1.264 327 F CB -0.503 38.559 39.000 0.103 0.000 1.001 327 F HN -0.051 nan 8.300 nan 0.000 0.479 328 V N 0.687 120.710 119.914 0.182 0.000 2.343 328 V HA -0.292 3.828 4.120 0.000 0.000 0.247 328 V C 2.518 178.656 176.094 0.074 0.000 1.051 328 V CA 1.904 64.311 62.300 0.178 0.000 1.036 328 V CB -0.611 31.267 31.823 0.092 0.000 0.654 328 V HN 0.206 nan 8.190 nan 0.000 0.451 329 K N -0.127 120.292 120.400 0.031 0.000 2.097 329 K HA -0.093 4.227 4.320 0.000 0.000 0.205 329 K C 2.110 178.685 176.600 -0.043 0.000 1.050 329 K CA 1.175 57.464 56.287 0.003 0.000 0.938 329 K CB -0.788 31.720 32.500 0.012 0.000 0.718 329 K HN 0.429 nan 8.250 nan 0.000 0.442 330 L N 1.272 122.446 121.223 -0.081 0.000 2.012 330 L HA -0.163 4.177 4.340 0.000 0.000 0.210 330 L C 1.924 178.672 176.870 -0.202 0.000 1.073 330 L CA 1.683 56.444 54.840 -0.130 0.000 0.748 330 L CB -0.404 41.571 42.059 -0.141 0.000 0.891 330 L HN -0.012 nan 8.230 nan 0.000 0.431 331 I N -0.819 119.560 120.570 -0.319 0.000 2.277 331 I HA -0.160 4.010 4.170 0.000 0.000 0.243 331 I C 2.397 178.396 176.117 -0.197 0.000 1.094 331 I CA 1.005 62.085 61.300 -0.367 0.000 1.393 331 I CB -1.170 36.425 38.000 -0.674 0.000 1.078 331 I HN 0.291 nan 8.210 nan 0.000 0.417 332 L N 0.599 121.777 121.223 -0.075 0.000 2.217 332 L HA 0.087 4.427 4.340 0.000 0.000 0.211 332 L C 1.711 178.562 176.870 -0.031 0.000 1.107 332 L CA 0.612 55.443 54.840 -0.015 0.000 0.783 332 L CB -1.284 40.810 42.059 0.060 0.000 0.919 332 L HN 0.147 nan 8.230 nan 0.000 0.442 333 G N 0.000 108.775 108.800 -0.042 0.000 5.446 333 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 333 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 333 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 333 G HN 0.000 nan 8.290 nan 0.000 0.925