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 3i3n_1_A DATA FIRST_RESID -4 DATA SEQUENCE YFQSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XEAEDFECSS HCSELSWRQN EQRRQGLFCD DATA SEQUENCE ITLCFXXXXG REFRAHRSVL AAATEYFTPL LXXXXXXXXS GRVEXRKWSS DATA SEQUENCE EPGPEPDTVE AVIEYXYTGR IRVSTGSVHE VLELADRFLL IRLKEFCGEF DATA SEQUENCE LKKKLHLSNC VAIHSLAHXY TLSQLALKAA DXIRRNFHKV IQDEEFYTLP DATA SEQUENCE FHLIRDWLSD LEITVDSEEV LFETVLKWVQ RNAEERERYF EELFKLLRLS DATA SEQUENCE QXKPTYLTRH VKPERLVANN EVCVKLVADA VERHALRAEN 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 -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.595 175.900 -0.509 0.000 1.272 -4 Y CA 0.000 57.889 58.100 -0.351 0.000 1.940 -4 Y CB 0.000 38.379 38.460 -0.135 0.000 1.050 -3 F N 0.235 120.358 119.950 0.288 0.000 2.880 -3 F HA 0.247 4.773 4.527 -0.001 0.000 0.346 -3 F C 1.365 177.271 175.800 0.178 0.000 1.054 -3 F CA 0.013 58.099 58.000 0.143 0.000 1.151 -3 F CB 0.293 39.316 39.000 0.039 0.000 1.066 -3 F HN 0.301 nan 8.300 nan 0.000 0.566 -2 Q N 1.033 121.071 119.800 0.396 0.000 2.615 -2 Q HA -0.036 4.303 4.340 -0.001 0.000 0.220 -2 Q C 0.623 176.702 176.000 0.133 0.000 0.981 -2 Q CA 0.848 56.773 55.803 0.204 0.000 0.939 -2 Q CB -0.515 28.280 28.738 0.096 0.000 0.982 -2 Q HN 0.399 nan 8.270 nan 0.000 0.550 68 A N 1.205 124.039 122.820 0.023 0.000 2.601 68 A HA 0.727 5.046 4.320 -0.001 0.000 0.291 68 A C -1.796 175.798 177.584 0.016 0.000 1.075 68 A CA -0.483 51.562 52.037 0.013 0.000 0.671 68 A CB 2.132 21.141 19.000 0.014 0.000 1.277 68 A HN 0.034 nan 8.150 nan 0.000 0.417 69 E N 0.244 120.450 120.200 0.010 0.000 2.372 69 E HA 0.452 4.802 4.350 -0.001 0.000 0.279 69 E C -1.871 174.752 176.600 0.038 0.000 0.946 69 E CA -0.621 55.790 56.400 0.018 0.000 0.769 69 E CB 1.775 31.469 29.700 -0.011 0.000 1.230 69 E HN 0.609 nan 8.360 nan 0.000 0.442 70 D N 2.151 122.584 120.400 0.054 0.000 2.168 70 D HA 0.318 4.957 4.640 -0.001 0.000 0.246 70 D C -1.207 175.177 176.300 0.140 0.000 1.050 70 D CA -0.081 53.961 54.000 0.070 0.000 0.857 70 D CB 1.047 41.867 40.800 0.033 0.000 1.169 70 D HN 0.211 nan 8.370 nan 0.000 0.453 71 F N 1.443 121.373 119.950 -0.034 0.000 2.532 71 F HA 0.393 4.920 4.527 -0.001 0.000 0.321 71 F C -0.616 175.161 175.800 -0.039 0.000 1.089 71 F CA -0.954 57.025 58.000 -0.036 0.000 0.926 71 F CB 1.705 40.681 39.000 -0.039 0.000 1.168 71 F HN 0.211 nan 8.300 nan 0.000 0.459 72 E N 5.053 124.749 120.200 -0.840 0.000 2.317 72 E HA 0.287 4.636 4.350 -0.001 0.000 0.270 72 E C -1.821 174.265 176.600 -0.858 0.000 0.899 72 E CA -0.616 55.382 56.400 -0.671 0.000 0.814 72 E CB 1.176 30.693 29.700 -0.306 0.000 1.296 72 E HN 0.811 nan 8.360 nan 0.000 0.404 73 C N 5.563 124.405 119.300 -0.764 0.000 2.218 73 C HA 0.233 4.692 4.460 -0.001 0.000 0.353 73 C C 1.845 176.731 174.990 -0.174 0.000 1.070 73 C CA 0.278 59.044 59.018 -0.421 0.000 1.497 73 C CB -1.569 26.078 27.740 -0.155 0.000 1.951 73 C HN 0.859 nan 8.230 nan 0.000 0.493 74 S N 3.149 118.755 115.700 -0.156 0.000 2.462 74 S HA -0.163 4.307 4.470 -0.001 0.000 0.243 74 S C 1.486 176.065 174.600 -0.035 0.000 1.003 74 S CA 1.788 59.937 58.200 -0.085 0.000 0.970 74 S CB -0.350 62.805 63.200 -0.075 0.000 0.762 74 S HN 1.170 nan 8.310 nan 0.000 0.510 75 S N -0.572 115.120 115.700 -0.013 0.000 2.539 75 S HA 0.180 4.649 4.470 -0.001 0.000 0.221 75 S C 1.492 176.101 174.600 0.015 0.000 0.987 75 S CA -0.132 58.063 58.200 -0.007 0.000 0.929 75 S CB -0.659 62.528 63.200 -0.021 0.000 0.832 75 S HN 0.641 nan 8.310 nan 0.000 0.492 76 H N 1.603 120.647 119.070 -0.044 0.000 2.289 76 H HA -0.152 4.403 4.556 -0.002 0.000 0.294 76 H C 1.691 177.010 175.328 -0.015 0.000 1.095 76 H CA 2.376 58.408 56.048 -0.027 0.000 1.256 76 H CB -0.676 29.060 29.762 -0.043 0.000 1.359 76 H HN 0.536 nan 8.280 nan 0.000 0.487 77 C N 0.648 120.030 119.300 0.136 0.000 2.432 77 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 77 C C 3.363 178.360 174.990 0.012 0.000 1.249 77 C CA 1.414 60.480 59.018 0.081 0.000 1.725 77 C CB -1.108 26.676 27.740 0.073 0.000 2.028 77 C HN 0.793 nan 8.230 nan 0.000 0.477 78 S N 1.456 117.162 115.700 0.009 0.000 2.382 78 S HA -0.222 4.248 4.470 -0.001 0.000 0.228 78 S C 1.525 176.159 174.600 0.057 0.000 1.027 78 S CA 1.710 59.924 58.200 0.023 0.000 0.991 78 S CB -0.663 62.530 63.200 -0.011 0.000 0.823 78 S HN 0.736 nan 8.310 nan 0.000 0.469 79 E N 0.663 120.863 120.200 -0.001 0.000 2.106 79 E HA -0.025 4.325 4.350 -0.001 0.000 0.192 79 E C 2.000 178.620 176.600 0.033 0.000 0.984 79 E CA 0.967 57.381 56.400 0.025 0.000 0.806 79 E CB -0.260 29.404 29.700 -0.060 0.000 0.750 79 E HN 0.409 nan 8.360 nan 0.000 0.458 80 L N 0.962 122.134 121.223 -0.084 0.000 2.005 80 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 80 L C 2.475 179.339 176.870 -0.010 0.000 1.072 80 L CA 2.164 56.945 54.840 -0.098 0.000 0.744 80 L CB -0.664 41.307 42.059 -0.146 0.000 0.895 80 L HN 0.076 nan 8.230 nan 0.000 0.433 81 S N -1.095 114.620 115.700 0.025 0.000 2.419 81 S HA -0.271 4.198 4.470 -0.001 0.000 0.233 81 S C 2.006 176.683 174.600 0.128 0.000 1.016 81 S CA 1.039 59.267 58.200 0.047 0.000 0.974 81 S CB -1.117 62.108 63.200 0.040 0.000 0.786 81 S HN 0.670 nan 8.310 nan 0.000 0.492 82 W N 2.455 123.748 121.300 -0.013 0.000 2.378 82 W HA -0.053 4.606 4.660 -0.002 0.000 0.313 82 W C 2.287 178.815 176.519 0.014 0.000 1.197 82 W CA 1.209 58.555 57.345 0.001 0.000 1.304 82 W CB -0.235 29.213 29.460 -0.020 0.000 1.148 82 W HN 0.362 nan 8.180 nan 0.000 0.494 83 R N 0.195 120.708 120.500 0.020 0.000 2.152 83 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 83 R C 2.169 178.425 176.300 -0.074 0.000 1.117 83 R CA 1.386 57.453 56.100 -0.055 0.000 0.981 83 R CB -0.554 29.758 30.300 0.020 0.000 0.870 83 R HN 0.397 nan 8.270 nan 0.000 0.451 84 Q N -0.007 119.768 119.800 -0.041 0.000 2.297 84 Q HA -0.092 4.247 4.340 -0.001 0.000 0.204 84 Q C 1.497 177.570 176.000 0.122 0.000 0.962 84 Q CA 0.903 56.707 55.803 0.003 0.000 0.879 84 Q CB -0.012 28.688 28.738 -0.063 0.000 0.947 84 Q HN 0.251 nan 8.270 nan 0.000 0.462 85 N N 0.957 119.630 118.700 -0.045 0.000 2.207 85 N HA -0.132 4.608 4.740 -0.001 0.000 0.182 85 N C 1.237 176.535 175.510 -0.353 0.000 1.020 85 N CA 1.026 53.899 53.050 -0.295 0.000 0.858 85 N CB 0.217 38.415 38.487 -0.481 0.000 0.991 85 N HN 0.169 nan 8.380 nan 0.000 0.427 86 E N -0.136 119.829 120.200 -0.391 0.000 2.160 86 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 86 E C 1.887 178.421 176.600 -0.109 0.000 0.991 86 E CA 0.972 57.207 56.400 -0.275 0.000 0.810 86 E CB -0.053 29.514 29.700 -0.223 0.000 0.742 86 E HN 0.553 nan 8.360 nan 0.000 0.466 87 Q N 0.238 120.031 119.800 -0.012 0.000 2.083 87 Q HA -0.128 4.211 4.340 -0.001 0.000 0.198 87 Q C 2.257 178.324 176.000 0.112 0.000 0.969 87 Q CA 0.894 56.769 55.803 0.119 0.000 0.838 87 Q CB -0.124 28.787 28.738 0.289 0.000 0.900 87 Q HN 0.129 nan 8.270 nan 0.000 0.436 88 R N 1.164 121.735 120.500 0.117 0.000 2.096 88 R HA -0.180 4.159 4.340 -0.001 0.000 0.240 88 R C 2.074 178.315 176.300 -0.098 0.000 1.139 88 R CA 1.688 57.772 56.100 -0.028 0.000 0.952 88 R CB -0.026 30.086 30.300 -0.312 0.000 0.854 88 R HN 0.126 nan 8.270 nan 0.000 0.436 89 R N -0.117 120.305 120.500 -0.130 0.000 2.193 89 R HA -0.127 4.212 4.340 -0.001 0.000 0.229 89 R C 1.880 178.136 176.300 -0.072 0.000 1.110 89 R CA 1.570 57.606 56.100 -0.107 0.000 0.988 89 R CB -0.022 30.199 30.300 -0.132 0.000 0.871 89 R HN 0.496 nan 8.270 nan 0.000 0.458 90 Q N -0.879 118.885 119.800 -0.060 0.000 2.282 90 Q HA 0.163 4.502 4.340 -0.001 0.000 0.206 90 Q C 0.662 176.625 176.000 -0.062 0.000 0.878 90 Q CA 0.348 56.118 55.803 -0.055 0.000 0.944 90 Q CB 1.315 30.025 28.738 -0.048 0.000 1.100 90 Q HN 0.461 nan 8.270 nan 0.000 0.509 91 G N 1.481 110.243 108.800 -0.063 0.000 2.160 91 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.251 91 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.251 91 G C -0.045 174.800 174.900 -0.091 0.000 1.008 91 G CA -0.076 44.977 45.100 -0.079 0.000 0.724 91 G HN 0.277 nan 8.290 nan 0.000 0.514 92 L N -0.456 120.730 121.223 -0.062 0.000 2.319 92 L HA 0.504 4.843 4.340 -0.001 0.000 0.280 92 L C 1.425 178.345 176.870 0.083 0.000 1.099 92 L CA -0.577 54.180 54.840 -0.139 0.000 0.828 92 L CB 0.138 42.122 42.059 -0.125 0.000 1.150 92 L HN 0.206 nan 8.230 nan 0.000 0.442 93 F N 0.593 120.593 119.950 0.082 0.000 2.973 93 F HA -0.278 4.249 4.527 -0.001 0.000 0.299 93 F C 1.085 176.930 175.800 0.075 0.000 0.737 93 F CA 0.008 58.084 58.000 0.127 0.000 1.151 93 F CB -2.317 36.811 39.000 0.214 0.000 1.440 93 F HN 0.412 nan 8.300 nan 0.000 0.367 94 C N 2.113 121.402 119.300 -0.018 0.000 2.676 94 C HA 0.344 4.803 4.460 -0.001 0.000 0.416 94 C C 1.383 176.336 174.990 -0.062 0.000 1.299 94 C CA 0.425 59.291 59.018 -0.253 0.000 2.048 94 C CB 0.499 28.076 27.740 -0.272 0.000 2.713 94 C HN 0.554 nan 8.230 nan 0.000 0.624 95 D N 0.526 120.894 120.400 -0.053 0.000 2.594 95 D HA 0.305 4.945 4.640 -0.001 0.000 0.256 95 D C -0.187 176.109 176.300 -0.007 0.000 1.393 95 D CA 0.102 54.103 54.000 0.003 0.000 0.797 95 D CB -0.077 40.752 40.800 0.047 0.000 1.110 95 D HN 0.572 nan 8.370 nan 0.000 0.495 96 I N -0.652 119.902 120.570 -0.027 0.000 3.066 96 I HA 0.450 4.619 4.170 -0.001 0.000 0.307 96 I C -1.738 174.378 176.117 -0.003 0.000 1.366 96 I CA -0.333 60.961 61.300 -0.011 0.000 0.972 96 I CB 2.490 40.481 38.000 -0.016 0.000 1.307 96 I HN -0.204 nan 8.210 nan 0.000 0.470 97 T N 5.554 120.123 114.554 0.025 0.000 3.011 97 T HA 0.486 4.835 4.350 -0.001 0.000 0.303 97 T C -0.824 173.930 174.700 0.090 0.000 0.997 97 T CA -0.381 61.754 62.100 0.058 0.000 1.007 97 T CB 1.234 70.126 68.868 0.041 0.000 1.017 97 T HN 0.275 nan 8.240 nan 0.000 0.443 98 L N 2.689 124.012 121.223 0.167 0.000 2.305 98 L HA 0.600 4.939 4.340 -0.001 0.000 0.281 98 L C -0.199 176.791 176.870 0.199 0.000 1.085 98 L CA -0.679 54.261 54.840 0.168 0.000 0.813 98 L CB 0.743 42.979 42.059 0.296 0.000 1.157 98 L HN 0.635 nan 8.230 nan 0.000 0.436 99 C N 2.748 122.013 119.300 -0.059 0.000 2.507 99 C HA 0.769 5.228 4.460 -0.001 0.000 0.319 99 C C -0.258 174.602 174.990 -0.215 0.000 1.208 99 C CA -0.764 58.272 59.018 0.029 0.000 1.619 99 C CB 1.139 28.906 27.740 0.044 0.000 2.230 99 C HN 0.539 nan 8.230 nan 0.000 0.492 106 R N 0.190 120.717 120.500 0.045 0.000 2.582 106 R HA 0.454 4.793 4.340 -0.001 0.000 0.271 106 R C -0.523 175.724 176.300 -0.089 0.000 1.078 106 R CA -0.085 55.964 56.100 -0.084 0.000 1.127 106 R CB 0.572 30.746 30.300 -0.209 0.000 1.038 106 R HN 0.568 nan 8.270 nan 0.000 0.500 107 E N 2.602 122.681 120.200 -0.201 0.000 2.195 107 E HA 0.271 4.620 4.350 -0.001 0.000 0.271 107 E C -1.355 175.065 176.600 -0.300 0.000 0.923 107 E CA -0.578 55.753 56.400 -0.115 0.000 0.790 107 E CB 1.600 31.284 29.700 -0.026 0.000 1.155 107 E HN 0.339 nan 8.360 nan 0.000 0.402 108 F N 1.608 121.642 119.950 0.140 0.000 2.427 108 F HA 0.370 4.896 4.527 -0.001 0.000 0.348 108 F C 0.572 176.392 175.800 0.035 0.000 1.125 108 F CA -0.811 57.243 58.000 0.091 0.000 0.989 108 F CB 1.224 40.323 39.000 0.164 0.000 1.165 108 F HN 0.103 nan 8.300 nan 0.000 0.442 109 R N 2.186 122.770 120.500 0.140 0.000 2.459 109 R HA 0.876 5.216 4.340 -0.001 0.000 0.281 109 R C -0.509 175.784 176.300 -0.011 0.000 1.050 109 R CA -0.646 55.470 56.100 0.028 0.000 1.055 109 R CB 1.392 31.670 30.300 -0.038 0.000 1.045 109 R HN 0.779 nan 8.270 nan 0.000 0.495 110 A N 1.289 124.062 122.820 -0.079 0.000 2.566 110 A HA 0.412 4.731 4.320 -0.001 0.000 0.290 110 A C -1.773 175.708 177.584 -0.171 0.000 1.071 110 A CA -0.926 51.069 52.037 -0.071 0.000 0.658 110 A CB 0.966 19.995 19.000 0.048 0.000 1.285 110 A HN 0.810 nan 8.150 nan 0.000 0.427 111 H N 0.489 119.642 119.070 0.138 0.000 2.489 111 H HA 0.531 5.086 4.556 -0.002 0.000 0.322 111 H C 1.085 176.372 175.328 -0.069 0.000 1.091 111 H CA -0.464 55.605 56.048 0.035 0.000 1.291 111 H CB 1.272 31.052 29.762 0.029 0.000 1.436 111 H HN 0.651 nan 8.280 nan 0.000 0.480 112 R N 1.048 121.570 120.500 0.036 0.000 2.096 112 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 112 R C 2.134 178.404 176.300 -0.049 0.000 1.127 112 R CA 1.583 57.663 56.100 -0.033 0.000 0.968 112 R CB -0.069 30.229 30.300 -0.003 0.000 0.861 112 R HN 0.699 nan 8.270 nan 0.000 0.440 113 S N 0.276 115.959 115.700 -0.028 0.000 2.368 113 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 113 S C 2.112 176.633 174.600 -0.132 0.000 1.030 113 S CA 1.398 59.557 58.200 -0.068 0.000 0.999 113 S CB -0.501 62.656 63.200 -0.073 0.000 0.844 113 S HN 0.080 nan 8.310 nan 0.000 0.459 114 V N 2.477 122.266 119.914 -0.208 0.000 2.307 114 V HA -0.099 4.020 4.120 -0.001 0.000 0.245 114 V C 2.661 178.573 176.094 -0.303 0.000 1.045 114 V CA 1.827 63.898 62.300 -0.382 0.000 1.024 114 V CB -0.977 30.343 31.823 -0.839 0.000 0.651 114 V HN 0.466 nan 8.190 nan 0.000 0.449 115 L N 0.401 121.454 121.223 -0.283 0.000 1.990 115 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 115 L C 2.790 179.598 176.870 -0.103 0.000 1.072 115 L CA 1.967 56.604 54.840 -0.337 0.000 0.755 115 L CB -1.017 40.610 42.059 -0.721 0.000 0.889 115 L HN 0.380 nan 8.230 nan 0.000 0.432 116 A N -0.116 122.683 122.820 -0.036 0.000 1.940 116 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 116 A C 2.489 180.095 177.584 0.037 0.000 1.176 116 A CA 1.786 53.864 52.037 0.067 0.000 0.631 116 A CB -0.652 18.372 19.000 0.041 0.000 0.814 116 A HN 0.448 nan 8.150 nan 0.000 0.446 117 A N -0.444 122.358 122.820 -0.030 0.000 1.968 117 A HA 0.271 4.591 4.320 -0.001 0.000 0.217 117 A C 2.412 179.985 177.584 -0.020 0.000 1.169 117 A CA 1.712 53.727 52.037 -0.037 0.000 0.638 117 A CB -0.738 18.211 19.000 -0.085 0.000 0.812 117 A HN 0.942 nan 8.150 nan 0.000 0.446 118 A N -1.720 121.086 122.820 -0.023 0.000 1.897 118 A HA 0.241 4.561 4.320 -0.001 0.000 0.215 118 A C 1.335 178.982 177.584 0.105 0.000 1.181 118 A CA 1.848 53.892 52.037 0.011 0.000 0.620 118 A CB -0.343 18.655 19.000 -0.003 0.000 0.821 118 A HN 0.579 nan 8.150 nan 0.000 0.443 119 T N -1.482 113.177 114.554 0.176 0.000 2.956 119 T HA 0.344 4.693 4.350 -0.001 0.000 0.312 119 T C 0.349 175.184 174.700 0.225 0.000 1.151 119 T CA 0.110 62.345 62.100 0.225 0.000 1.024 119 T CB 1.370 70.426 68.868 0.313 0.000 1.140 119 T HN 0.441 nan 8.240 nan 0.000 0.473 120 E N 2.538 122.837 120.200 0.165 0.000 2.401 120 E HA -0.170 4.180 4.350 -0.001 0.000 0.199 120 E C 1.082 177.746 176.600 0.107 0.000 1.023 120 E CA 0.749 57.220 56.400 0.118 0.000 0.859 120 E CB -0.369 29.381 29.700 0.083 0.000 0.780 120 E HN 0.753 nan 8.360 nan 0.000 0.523 121 Y N 0.558 120.866 120.300 0.014 0.000 2.333 121 Y HA -0.153 4.398 4.550 0.002 0.000 0.290 121 Y C 1.136 176.862 175.900 -0.291 0.000 1.144 121 Y CA 1.364 59.382 58.100 -0.137 0.000 1.228 121 Y CB -0.010 38.339 38.460 -0.185 0.000 0.985 121 Y HN -0.030 nan 8.280 nan 0.000 0.542 122 F N -1.496 118.475 119.950 0.034 0.000 2.746 122 F HA 0.031 4.557 4.527 -0.001 0.000 0.297 122 F C 2.210 177.968 175.800 -0.070 0.000 1.113 122 F CA 0.824 58.791 58.000 -0.056 0.000 1.367 122 F CB -0.576 38.424 39.000 0.000 0.000 1.111 122 F HN -0.166 nan 8.300 nan 0.000 0.590 123 T N 1.712 116.320 114.554 0.090 0.000 2.684 123 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 123 T C -0.641 174.056 174.700 -0.004 0.000 1.036 123 T CA 1.374 63.500 62.100 0.042 0.000 1.148 123 T CB -1.279 67.606 68.868 0.028 0.000 0.863 123 T HN 0.105 nan 8.240 nan 0.000 0.436 124 P HA 0.083 nan 4.420 nan 0.000 0.261 124 P C 0.188 177.444 177.300 -0.074 0.000 1.297 124 P CA 0.582 63.633 63.100 -0.081 0.000 0.757 124 P CB -0.255 31.366 31.700 -0.132 0.000 1.149 125 L N -0.923 120.280 121.223 -0.034 0.000 2.818 125 L HA 0.166 4.505 4.340 -0.001 0.000 0.243 125 L C 1.056 177.931 176.870 0.007 0.000 1.185 125 L CA -0.233 54.602 54.840 -0.008 0.000 0.988 125 L CB -0.787 41.300 42.059 0.046 0.000 1.292 125 L HN -0.061 nan 8.230 nan 0.000 0.519 136 G N 1.797 110.603 108.800 0.011 0.000 2.353 136 G HA2 0.321 4.280 3.960 -0.001 0.000 0.239 136 G HA3 0.321 4.280 3.960 -0.001 0.000 0.239 136 G C -0.070 174.841 174.900 0.018 0.000 1.295 136 G CA -0.123 44.984 45.100 0.013 0.000 0.884 136 G HN 0.397 nan 8.290 nan 0.000 0.537 137 R N 0.679 121.189 120.500 0.018 0.000 2.438 137 R HA 0.329 4.668 4.340 -0.001 0.000 0.287 137 R C -0.455 175.860 176.300 0.026 0.000 1.077 137 R CA -0.482 55.633 56.100 0.024 0.000 1.034 137 R CB 1.281 31.594 30.300 0.022 0.000 0.993 137 R HN 0.261 nan 8.270 nan 0.000 0.459 138 V N 3.067 123.002 119.914 0.035 0.000 2.459 138 V HA 0.225 4.345 4.120 -0.001 0.000 0.295 138 V C 0.252 176.350 176.094 0.007 0.000 1.029 138 V CA -0.694 61.628 62.300 0.037 0.000 0.874 138 V CB 1.593 33.466 31.823 0.083 0.000 0.985 138 V HN 0.756 nan 8.190 nan 0.000 0.438 142 K N 1.153 121.367 120.400 -0.309 0.000 2.494 142 K HA 0.004 4.324 4.320 -0.001 0.000 0.273 142 K C -0.637 175.728 176.600 -0.392 0.000 0.970 142 K CA 0.723 56.884 56.287 -0.211 0.000 0.963 142 K CB 0.523 33.003 32.500 -0.034 0.000 0.913 142 K HN 0.296 nan 8.250 nan 0.000 0.502 143 W N 0.215 121.573 121.300 0.097 0.000 2.750 143 W HA 0.184 4.843 4.660 -0.001 0.000 0.547 143 W C 1.996 178.565 176.519 0.083 0.000 1.555 143 W CA -0.094 57.304 57.345 0.088 0.000 1.449 143 W CB -0.567 28.948 29.460 0.091 0.000 2.736 143 W HN 0.716 nan 8.180 nan 0.000 0.723 144 S N 0.157 116.092 115.700 0.393 0.000 2.338 144 S HA -0.095 4.375 4.470 -0.001 0.000 0.218 144 S C 0.977 175.702 174.600 0.209 0.000 1.032 144 S CA 0.989 59.337 58.200 0.247 0.000 0.999 144 S CB -1.423 61.923 63.200 0.244 0.000 0.905 144 S HN 0.379 nan 8.310 nan 0.000 0.439 145 S N 1.588 117.419 115.700 0.219 0.000 2.513 145 S HA 0.384 4.853 4.470 -0.001 0.000 0.276 145 S C 0.705 175.420 174.600 0.192 0.000 1.254 145 S CA -0.768 57.534 58.200 0.170 0.000 1.053 145 S CB 1.069 64.352 63.200 0.138 0.000 0.958 145 S HN 0.287 nan 8.310 nan 0.000 0.491 146 E N 2.939 123.230 120.200 0.152 0.000 2.048 146 E HA -0.145 4.204 4.350 -0.001 0.000 0.202 146 E C -0.622 176.081 176.600 0.171 0.000 1.021 146 E CA 1.761 58.251 56.400 0.151 0.000 0.825 146 E CB -2.127 27.638 29.700 0.108 0.000 0.756 146 E HN 0.641 nan 8.360 nan 0.000 0.454 147 P HA -0.059 nan 4.420 nan 0.000 0.220 147 P C 0.470 177.860 177.300 0.150 0.000 1.144 147 P CA 1.637 64.811 63.100 0.123 0.000 0.800 147 P CB -0.010 31.739 31.700 0.081 0.000 0.772 148 G N -1.404 107.497 108.800 0.169 0.000 2.712 148 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.683 148 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.683 148 G C -2.924 171.905 174.900 -0.118 0.000 1.320 148 G CA -0.964 44.206 45.100 0.118 0.000 0.847 148 G HN -0.068 nan 8.290 nan 0.000 0.553 149 P HA 0.345 nan 4.420 nan 0.000 0.270 149 P C 0.016 177.150 177.300 -0.276 0.000 1.227 149 P CA -0.017 62.843 63.100 -0.399 0.000 0.788 149 P CB 0.508 31.817 31.700 -0.651 0.000 0.926 150 E N 3.078 123.147 120.200 -0.219 0.000 2.344 150 E HA 0.041 4.390 4.350 -0.001 0.000 0.270 150 E C -1.648 174.866 176.600 -0.145 0.000 1.021 150 E CA -1.406 54.912 56.400 -0.138 0.000 0.887 150 E CB -0.056 29.583 29.700 -0.102 0.000 0.997 150 E HN 0.269 nan 8.360 nan 0.000 0.429 151 P HA -0.222 nan 4.420 nan 0.000 0.217 151 P C 0.235 177.550 177.300 0.025 0.000 1.158 151 P CA 1.436 64.560 63.100 0.040 0.000 0.887 151 P CB 0.206 31.936 31.700 0.049 0.000 0.792 152 D N -1.966 118.421 120.400 -0.023 0.000 2.219 152 D HA -0.077 4.563 4.640 -0.001 0.000 0.205 152 D C 1.795 178.039 176.300 -0.094 0.000 0.970 152 D CA 1.207 55.185 54.000 -0.036 0.000 0.851 152 D CB -0.531 40.250 40.800 -0.031 0.000 0.943 152 D HN 0.186 nan 8.370 nan 0.000 0.488 153 T N 0.278 114.746 114.554 -0.145 0.000 2.896 153 T HA -0.036 4.313 4.350 -0.001 0.000 0.263 153 T C 2.253 176.798 174.700 -0.259 0.000 1.050 153 T CA 0.312 62.293 62.100 -0.198 0.000 1.140 153 T CB 0.097 68.820 68.868 -0.240 0.000 0.877 153 T HN -0.058 nan 8.240 nan 0.000 0.457 154 V N 1.628 121.333 119.914 -0.349 0.000 2.261 154 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 154 V C 2.531 178.329 176.094 -0.492 0.000 1.047 154 V CA 2.125 64.117 62.300 -0.513 0.000 1.015 154 V CB -0.629 30.685 31.823 -0.848 0.000 0.642 154 V HN 0.482 nan 8.190 nan 0.000 0.446 155 E N 0.972 120.906 120.200 -0.443 0.000 2.130 155 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 155 E C 1.991 178.490 176.600 -0.168 0.000 0.998 155 E CA 1.879 58.110 56.400 -0.283 0.000 0.806 155 E CB -0.436 29.238 29.700 -0.043 0.000 0.738 155 E HN 0.546 nan 8.360 nan 0.000 0.459 156 A N -0.188 122.552 122.820 -0.133 0.000 1.968 156 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 156 A C 2.402 179.970 177.584 -0.026 0.000 1.169 156 A CA 1.313 53.307 52.037 -0.072 0.000 0.638 156 A CB -0.312 18.641 19.000 -0.078 0.000 0.812 156 A HN 0.221 nan 8.150 nan 0.000 0.446 157 V N -0.106 119.774 119.914 -0.056 0.000 2.649 157 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 157 V C 2.321 178.491 176.094 0.126 0.000 1.054 157 V CA 1.368 63.692 62.300 0.040 0.000 1.073 157 V CB -0.432 31.390 31.823 -0.002 0.000 0.699 157 V HN 0.548 nan 8.190 nan 0.000 0.463 158 I N 0.259 120.827 120.570 -0.003 0.000 2.202 158 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 158 I C 2.580 178.721 176.117 0.040 0.000 1.091 158 I CA 1.978 63.276 61.300 -0.002 0.000 1.368 158 I CB -0.250 37.655 38.000 -0.159 0.000 1.058 158 I HN 0.403 nan 8.210 nan 0.000 0.410 159 E N 0.467 120.649 120.200 -0.031 0.000 2.204 159 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 159 E C 1.094 177.751 176.600 0.095 0.000 0.990 159 E CA 0.484 56.863 56.400 -0.035 0.000 0.821 159 E CB -0.086 29.576 29.700 -0.065 0.000 0.750 159 E HN 0.381 nan 8.360 nan 0.000 0.477 163 T N -3.799 110.776 114.554 0.036 0.000 3.016 163 T HA 0.461 4.810 4.350 -0.001 0.000 0.271 163 T C 1.655 176.305 174.700 -0.082 0.000 0.968 163 T CA 0.663 62.785 62.100 0.036 0.000 0.891 163 T CB 0.693 69.657 68.868 0.160 0.000 1.149 163 T HN 0.796 nan 8.240 nan 0.000 0.524 164 G N 1.981 110.583 108.800 -0.331 0.000 2.166 164 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 164 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 164 G C 0.015 174.886 174.900 -0.049 0.000 0.986 164 G CA 0.232 45.084 45.100 -0.414 0.000 0.683 164 G HN 0.734 nan 8.290 nan 0.000 0.527 165 R N -0.658 119.884 120.500 0.071 0.000 2.599 165 R HA 0.834 5.173 4.340 -0.001 0.000 0.295 165 R C -0.499 175.907 176.300 0.176 0.000 0.963 165 R CA -0.705 55.469 56.100 0.123 0.000 0.883 165 R CB 2.207 32.555 30.300 0.079 0.000 1.171 165 R HN 0.338 nan 8.270 nan 0.000 0.450 166 I N 0.994 121.607 120.570 0.071 0.000 2.842 166 I HA 0.344 4.514 4.170 -0.001 0.000 0.297 166 I C -1.476 174.592 176.117 -0.082 0.000 1.380 166 I CA -0.898 60.405 61.300 0.004 0.000 1.018 166 I CB 2.296 40.273 38.000 -0.038 0.000 1.311 166 I HN 0.569 nan 8.210 nan 0.000 0.439 167 R N 6.460 126.926 120.500 -0.057 0.000 2.265 167 R HA 0.691 5.030 4.340 -0.001 0.000 0.328 167 R C -1.919 174.332 176.300 -0.081 0.000 0.969 167 R CA -0.440 55.629 56.100 -0.051 0.000 0.832 167 R CB 1.441 31.731 30.300 -0.018 0.000 1.139 167 R HN 0.479 nan 8.270 nan 0.000 0.457 168 V N 3.937 123.793 119.914 -0.096 0.000 2.483 168 V HA 0.458 4.578 4.120 -0.001 0.000 0.295 168 V C -0.084 175.820 176.094 -0.317 0.000 1.035 168 V CA -0.508 61.652 62.300 -0.233 0.000 0.896 168 V CB 1.584 33.236 31.823 -0.285 0.000 0.986 168 V HN 0.992 nan 8.190 nan 0.000 0.447 169 S N 1.397 116.935 115.700 -0.269 0.000 2.667 169 S HA 0.389 4.858 4.470 -0.001 0.000 0.292 169 S C 0.893 175.506 174.600 0.021 0.000 1.126 169 S CA 0.040 58.200 58.200 -0.067 0.000 0.881 169 S CB 1.653 64.867 63.200 0.023 0.000 1.132 169 S HN 0.730 nan 8.310 nan 0.000 0.492 170 T N -0.083 114.636 114.554 0.276 0.000 2.849 170 T HA 0.032 4.381 4.350 -0.001 0.000 0.270 170 T C 1.819 176.624 174.700 0.175 0.000 1.066 170 T CA 1.417 63.695 62.100 0.297 0.000 1.130 170 T CB -0.978 68.016 68.868 0.211 0.000 0.864 170 T HN 0.904 nan 8.240 nan 0.000 0.481 171 G N 1.254 110.126 108.800 0.121 0.000 2.494 171 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.216 171 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.216 171 G C 1.745 176.746 174.900 0.168 0.000 1.140 171 G CA 0.826 45.997 45.100 0.118 0.000 0.801 171 G HN 0.663 nan 8.290 nan 0.000 0.536 172 S N -0.813 114.926 115.700 0.065 0.000 2.505 172 S HA 0.107 4.577 4.470 -0.001 0.000 0.216 172 S C 2.055 176.581 174.600 -0.125 0.000 1.018 172 S CA 0.747 58.914 58.200 -0.056 0.000 0.911 172 S CB 0.372 63.503 63.200 -0.115 0.000 0.818 172 S HN 0.071 nan 8.310 nan 0.000 0.497 173 V N 4.653 124.540 119.914 -0.046 0.000 2.363 173 V HA -0.329 3.790 4.120 -0.001 0.000 0.254 173 V C 2.860 178.933 176.094 -0.035 0.000 1.074 173 V CA 2.756 65.000 62.300 -0.094 0.000 1.069 173 V CB -0.948 30.847 31.823 -0.047 0.000 0.659 173 V HN 0.884 nan 8.190 nan 0.000 0.455 174 H N -0.493 118.557 119.070 -0.033 0.000 2.357 174 H HA -0.112 4.444 4.556 -0.001 0.000 0.301 174 H C 2.018 177.305 175.328 -0.068 0.000 1.082 174 H CA 1.926 57.970 56.048 -0.007 0.000 1.342 174 H CB -0.695 29.096 29.762 0.048 0.000 1.389 174 H HN 0.573 nan 8.280 nan 0.000 0.511 175 E N 0.630 120.328 120.200 -0.837 0.000 2.152 175 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 175 E C 2.526 178.867 176.600 -0.431 0.000 0.983 175 E CA 0.884 56.925 56.400 -0.598 0.000 0.818 175 E CB 0.258 29.568 29.700 -0.649 0.000 0.758 175 E HN 0.230 nan 8.360 nan 0.000 0.467 176 V N 1.397 121.093 119.914 -0.364 0.000 2.358 176 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 176 V C 2.251 178.159 176.094 -0.310 0.000 1.047 176 V CA 1.194 63.311 62.300 -0.304 0.000 1.035 176 V CB -0.330 31.343 31.823 -0.250 0.000 0.658 176 V HN 0.236 nan 8.190 nan 0.000 0.452 177 L N 0.573 121.617 121.223 -0.299 0.000 2.017 177 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 177 L C 2.472 178.984 176.870 -0.598 0.000 1.073 177 L CA 2.475 57.096 54.840 -0.366 0.000 0.745 177 L CB -0.780 41.109 42.059 -0.283 0.000 0.894 177 L HN 0.501 nan 8.230 nan 0.000 0.432 178 E N -0.734 119.118 120.200 -0.581 0.000 2.077 178 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 178 E C 2.224 178.582 176.600 -0.403 0.000 0.989 178 E CA 1.543 57.620 56.400 -0.538 0.000 0.800 178 E CB -0.225 29.391 29.700 -0.139 0.000 0.746 178 E HN 0.594 nan 8.360 nan 0.000 0.452 179 L N 0.358 121.300 121.223 -0.469 0.000 2.056 179 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 179 L C 2.714 179.260 176.870 -0.540 0.000 1.078 179 L CA 0.999 55.474 54.840 -0.608 0.000 0.749 179 L CB -0.480 41.282 42.059 -0.496 0.000 0.901 179 L HN 0.231 nan 8.230 nan 0.000 0.433 180 A N -0.042 122.577 122.820 -0.335 0.000 1.933 180 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 180 A C 1.952 179.422 177.584 -0.190 0.000 1.175 180 A CA 2.274 54.194 52.037 -0.195 0.000 0.628 180 A CB -0.666 18.221 19.000 -0.189 0.000 0.814 180 A HN 0.479 nan 8.150 nan 0.000 0.444 181 D N -1.250 118.980 120.400 -0.283 0.000 2.123 181 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 181 D C 2.128 178.325 176.300 -0.173 0.000 0.976 181 D CA 1.234 55.115 54.000 -0.199 0.000 0.831 181 D CB -0.016 40.617 40.800 -0.278 0.000 0.974 181 D HN 0.260 nan 8.370 nan 0.000 0.469 182 R N -0.662 119.663 120.500 -0.292 0.000 2.120 182 R HA -0.034 4.306 4.340 -0.001 0.000 0.234 182 R C 0.944 176.871 176.300 -0.622 0.000 1.123 182 R CA 1.173 57.042 56.100 -0.384 0.000 0.975 182 R CB -0.495 29.585 30.300 -0.366 0.000 0.866 182 R HN 0.206 nan 8.270 nan 0.000 0.446 183 F N 0.354 120.055 119.950 -0.416 0.000 2.641 183 F HA 0.342 4.867 4.527 -0.003 0.000 0.302 183 F C 0.407 176.122 175.800 -0.141 0.000 1.098 183 F CA -0.736 56.955 58.000 -0.515 0.000 1.318 183 F CB -0.190 38.729 39.000 -0.136 0.000 1.035 183 F HN -0.092 nan 8.300 nan 0.000 0.551 184 L N -0.295 120.963 121.223 0.058 0.000 3.843 184 L HA -0.274 4.065 4.340 -0.001 0.000 0.411 184 L C -0.394 176.560 176.870 0.139 0.000 1.205 184 L CA 0.052 54.957 54.840 0.108 0.000 0.945 184 L CB -2.227 39.929 42.059 0.162 0.000 1.929 184 L HN 0.079 nan 8.230 nan 0.000 0.934 185 L N 0.805 122.113 121.223 0.141 0.000 2.384 185 L HA 0.151 4.490 4.340 -0.001 0.000 0.258 185 L C 1.854 178.788 176.870 0.106 0.000 1.266 185 L CA -0.292 54.651 54.840 0.172 0.000 1.162 185 L CB 0.121 42.302 42.059 0.204 0.000 1.375 185 L HN 0.297 nan 8.230 nan 0.000 0.420 186 I N 0.249 120.882 120.570 0.106 0.000 2.113 186 I HA -0.349 3.821 4.170 -0.001 0.000 0.242 186 I C 2.588 178.757 176.117 0.086 0.000 1.064 186 I CA 1.599 62.948 61.300 0.081 0.000 1.320 186 I CB -0.337 37.711 38.000 0.080 0.000 1.028 186 I HN 0.589 nan 8.210 nan 0.000 0.406 187 R N 0.165 120.737 120.500 0.120 0.000 2.096 187 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 187 R C 2.319 178.688 176.300 0.114 0.000 1.127 187 R CA 1.299 57.479 56.100 0.133 0.000 0.968 187 R CB -0.492 29.911 30.300 0.172 0.000 0.861 187 R HN 0.272 nan 8.270 nan 0.000 0.440 188 L N 1.645 122.893 121.223 0.041 0.000 2.027 188 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 188 L C 2.236 179.097 176.870 -0.016 0.000 1.074 188 L CA 1.859 56.620 54.840 -0.131 0.000 0.745 188 L CB -0.524 41.276 42.059 -0.431 0.000 0.898 188 L HN -0.029 nan 8.230 nan 0.000 0.433 189 K N -0.388 120.000 120.400 -0.021 0.000 2.063 189 K HA -0.227 4.093 4.320 -0.001 0.000 0.208 189 K C 1.901 178.512 176.600 0.018 0.000 1.048 189 K CA 2.013 58.283 56.287 -0.028 0.000 0.928 189 K CB -0.163 32.318 32.500 -0.032 0.000 0.713 189 K HN 0.525 nan 8.250 nan 0.000 0.442 190 E N -0.455 119.779 120.200 0.057 0.000 2.150 190 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 190 E C 1.797 178.447 176.600 0.083 0.000 0.985 190 E CA 1.010 57.450 56.400 0.067 0.000 0.814 190 E CB -0.164 29.586 29.700 0.083 0.000 0.752 190 E HN 0.329 nan 8.360 nan 0.000 0.466 191 F N 1.099 121.046 119.950 -0.005 0.000 2.113 191 F HA -0.191 4.334 4.527 -0.002 0.000 0.297 191 F C 2.167 177.987 175.800 0.032 0.000 1.103 191 F CA 1.042 59.048 58.000 0.009 0.000 1.248 191 F CB -0.473 38.509 39.000 -0.030 0.000 0.999 191 F HN -0.010 nan 8.300 nan 0.000 0.475 192 C N 0.977 120.230 119.300 -0.078 0.000 2.403 192 C HA -0.156 4.304 4.460 -0.001 0.000 0.279 192 C C 3.068 178.014 174.990 -0.073 0.000 1.269 192 C CA 1.275 60.219 59.018 -0.122 0.000 1.774 192 C CB -2.066 25.636 27.740 -0.063 0.000 1.993 192 C HN 0.745 nan 8.230 nan 0.000 0.496 193 G N 0.039 108.805 108.800 -0.057 0.000 2.422 193 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 193 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 193 G C 1.596 176.466 174.900 -0.050 0.000 1.140 193 G CA 0.657 45.743 45.100 -0.022 0.000 0.775 193 G HN 0.544 nan 8.290 nan 0.000 0.545 194 E N 0.013 120.139 120.200 -0.123 0.000 2.112 194 E HA -0.001 4.348 4.350 -0.001 0.000 0.190 194 E C 1.994 178.496 176.600 -0.162 0.000 0.979 194 E CA 0.059 56.381 56.400 -0.130 0.000 0.814 194 E CB -0.424 29.193 29.700 -0.138 0.000 0.762 194 E HN 0.458 nan 8.360 nan 0.000 0.460 195 F N 1.857 121.544 119.950 -0.439 0.000 2.069 195 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 195 F C 2.138 177.837 175.800 -0.168 0.000 1.113 195 F CA 1.404 59.189 58.000 -0.358 0.000 1.214 195 F CB -0.288 38.442 39.000 -0.451 0.000 0.978 195 F HN -0.089 nan 8.300 nan 0.000 0.474 196 L N 0.166 121.407 121.223 0.029 0.000 2.083 196 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 196 L C 2.490 179.314 176.870 -0.077 0.000 1.083 196 L CA 1.762 56.596 54.840 -0.010 0.000 0.752 196 L CB -0.742 41.372 42.059 0.092 0.000 0.899 196 L HN 0.137 nan 8.230 nan 0.000 0.433 197 K N 0.642 121.004 120.400 -0.064 0.000 2.147 197 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 197 K C 1.924 178.476 176.600 -0.079 0.000 1.049 197 K CA 1.391 57.649 56.287 -0.048 0.000 0.936 197 K CB 0.134 32.614 32.500 -0.034 0.000 0.722 197 K HN 0.174 nan 8.250 nan 0.000 0.446 198 K N -0.483 119.829 120.400 -0.146 0.000 2.361 198 K HA 0.053 4.372 4.320 -0.001 0.000 0.196 198 K C 1.333 177.823 176.600 -0.183 0.000 1.039 198 K CA 0.433 56.628 56.287 -0.154 0.000 1.001 198 K CB 0.423 32.814 32.500 -0.183 0.000 0.795 198 K HN -0.084 nan 8.250 nan 0.000 0.495 199 K N 0.732 120.988 120.400 -0.240 0.000 2.358 199 K HA 0.165 4.485 4.320 -0.001 0.000 0.197 199 K C 0.262 176.820 176.600 -0.070 0.000 1.025 199 K CA -0.108 56.052 56.287 -0.212 0.000 1.104 199 K CB 0.242 32.530 32.500 -0.354 0.000 0.855 199 K HN 0.159 nan 8.250 nan 0.000 0.531 200 L N 2.509 123.710 121.223 -0.036 0.000 2.601 200 L HA -0.102 4.238 4.340 -0.001 0.000 0.277 200 L C -0.054 176.872 176.870 0.093 0.000 1.219 200 L CA 0.944 55.800 54.840 0.027 0.000 0.915 200 L CB 0.025 42.096 42.059 0.019 0.000 1.160 200 L HN 0.276 nan 8.230 nan 0.000 0.494 201 H N 4.369 123.423 119.070 -0.027 0.000 3.085 201 H HA 0.029 4.584 4.556 -0.001 0.000 0.356 201 H C 0.190 175.501 175.328 -0.028 0.000 1.178 201 H CA -0.825 55.205 56.048 -0.030 0.000 1.214 201 H CB 1.490 31.230 29.762 -0.037 0.000 1.881 201 H HN 0.584 nan 8.280 nan 0.000 0.538 202 L N 3.621 124.491 121.223 -0.588 0.000 2.230 202 L HA -0.173 4.166 4.340 -0.001 0.000 0.217 202 L C 1.810 178.558 176.870 -0.203 0.000 1.090 202 L CA 2.461 57.062 54.840 -0.399 0.000 0.771 202 L CB -0.783 40.996 42.059 -0.466 0.000 0.892 202 L HN 0.538 nan 8.230 nan 0.000 0.438 203 S N -0.783 114.909 115.700 -0.013 0.000 2.558 203 S HA 0.019 4.488 4.470 -0.001 0.000 0.217 203 S C 1.175 175.838 174.600 0.104 0.000 0.975 203 S CA 0.677 58.962 58.200 0.141 0.000 0.912 203 S CB -0.513 62.870 63.200 0.305 0.000 0.776 203 S HN 0.888 nan 8.310 nan 0.000 0.526 204 N N -0.650 118.110 118.700 0.100 0.000 2.036 204 N HA 0.051 4.791 4.740 -0.001 0.000 0.228 204 N C 1.345 176.894 175.510 0.066 0.000 1.368 204 N CA 0.484 53.577 53.050 0.072 0.000 0.846 204 N CB -1.207 37.326 38.487 0.077 0.000 1.145 204 N HN 0.376 nan 8.380 nan 0.000 0.502 205 C N -1.221 118.106 119.300 0.045 0.000 2.403 205 C HA 0.031 4.490 4.460 -0.001 0.000 0.279 205 C C 2.134 177.187 174.990 0.106 0.000 1.269 205 C CA 0.336 59.391 59.018 0.062 0.000 1.774 205 C CB -1.372 26.375 27.740 0.012 0.000 1.993 205 C HN 0.204 nan 8.230 nan 0.000 0.496 206 V N 2.107 122.063 119.914 0.071 0.000 2.283 206 V HA -0.072 4.048 4.120 -0.001 0.000 0.243 206 V C 3.242 179.417 176.094 0.135 0.000 1.039 206 V CA 2.271 64.635 62.300 0.105 0.000 1.016 206 V CB -1.461 30.394 31.823 0.054 0.000 0.650 206 V HN 0.659 nan 8.190 nan 0.000 0.449 207 A N -0.187 122.687 122.820 0.090 0.000 1.940 207 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 207 A C 2.189 179.838 177.584 0.108 0.000 1.176 207 A CA 1.977 54.063 52.037 0.082 0.000 0.631 207 A CB -0.566 18.465 19.000 0.051 0.000 0.814 207 A HN 0.514 nan 8.150 nan 0.000 0.446 208 I N -1.551 119.091 120.570 0.120 0.000 2.252 208 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 208 I C 2.579 178.789 176.117 0.155 0.000 1.102 208 I CA 1.501 62.879 61.300 0.129 0.000 1.385 208 I CB -0.577 37.492 38.000 0.114 0.000 1.064 208 I HN 0.551 nan 8.210 nan 0.000 0.414 209 H N 0.362 119.495 119.070 0.105 0.000 2.387 209 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 209 H C 2.384 177.782 175.328 0.118 0.000 1.099 209 H CA 1.892 58.015 56.048 0.125 0.000 1.315 209 H CB 0.241 30.108 29.762 0.175 0.000 1.380 209 H HN 0.186 nan 8.280 nan 0.000 0.513 210 S N -0.041 115.736 115.700 0.128 0.000 2.356 210 S HA -0.095 4.375 4.470 -0.001 0.000 0.223 210 S C 2.481 177.097 174.600 0.027 0.000 1.032 210 S CA 1.109 59.345 58.200 0.060 0.000 1.005 210 S CB -0.184 63.066 63.200 0.084 0.000 0.867 210 S HN 0.367 nan 8.310 nan 0.000 0.449 211 L N 0.880 122.144 121.223 0.068 0.000 2.005 211 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 211 L C 2.838 179.772 176.870 0.105 0.000 1.072 211 L CA 1.217 56.124 54.840 0.112 0.000 0.744 211 L CB -0.699 41.489 42.059 0.216 0.000 0.895 211 L HN 0.352 nan 8.230 nan 0.000 0.433 212 A N -1.131 121.732 122.820 0.071 0.000 1.986 212 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 212 A C 1.297 178.875 177.584 -0.011 0.000 1.171 212 A CA 1.209 53.271 52.037 0.043 0.000 0.640 212 A CB -0.896 18.112 19.000 0.013 0.000 0.811 212 A HN 0.506 nan 8.150 nan 0.000 0.451 216 T N 1.547 116.097 114.554 -0.006 0.000 3.177 216 T HA -0.219 4.131 4.350 -0.001 0.000 0.439 216 T C -0.079 174.629 174.700 0.012 0.000 0.771 216 T CA 0.929 63.008 62.100 -0.035 0.000 2.254 216 T CB -1.197 67.653 68.868 -0.029 0.000 1.667 216 T HN 0.388 nan 8.240 nan 0.000 0.619 217 L N 1.472 122.704 121.223 0.016 0.000 2.825 217 L HA 0.222 4.561 4.340 -0.001 0.000 0.236 217 L C 1.813 178.693 176.870 0.018 0.000 1.301 217 L CA -0.555 54.302 54.840 0.029 0.000 0.977 217 L CB 0.575 42.665 42.059 0.051 0.000 1.300 217 L HN 0.404 nan 8.230 nan 0.000 0.486 218 S N 0.159 115.863 115.700 0.008 0.000 2.425 218 S HA -0.372 4.097 4.470 -0.001 0.000 0.256 218 S C 1.793 176.407 174.600 0.023 0.000 1.101 218 S CA 2.013 60.219 58.200 0.010 0.000 1.188 218 S CB -0.160 63.044 63.200 0.007 0.000 1.085 218 S HN 0.573 nan 8.310 nan 0.000 0.439 219 Q N 0.422 120.236 119.800 0.024 0.000 2.002 219 Q HA -0.027 4.312 4.340 -0.001 0.000 0.204 219 Q C 2.231 178.253 176.000 0.038 0.000 0.988 219 Q CA 1.402 57.222 55.803 0.028 0.000 0.843 219 Q CB -0.738 28.013 28.738 0.023 0.000 0.908 219 Q HN 0.478 nan 8.270 nan 0.000 0.420 220 L N 0.106 121.352 121.223 0.038 0.000 2.042 220 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 220 L C 1.967 178.883 176.870 0.075 0.000 1.076 220 L CA 2.284 57.153 54.840 0.050 0.000 0.749 220 L CB -1.145 40.943 42.059 0.047 0.000 0.893 220 L HN 0.228 nan 8.230 nan 0.000 0.432 221 A N -0.363 122.493 122.820 0.061 0.000 1.873 221 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 221 A C 2.276 179.961 177.584 0.168 0.000 1.193 221 A CA 2.299 54.384 52.037 0.080 0.000 0.629 221 A CB -1.041 17.971 19.000 0.021 0.000 0.826 221 A HN 0.516 nan 8.150 nan 0.000 0.447 222 L N -0.949 120.338 121.223 0.107 0.000 2.012 222 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 222 L C 2.706 179.640 176.870 0.107 0.000 1.073 222 L CA 2.106 57.005 54.840 0.099 0.000 0.748 222 L CB -0.558 41.535 42.059 0.057 0.000 0.891 222 L HN 0.451 nan 8.230 nan 0.000 0.431 223 K N 0.133 120.586 120.400 0.088 0.000 2.032 223 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 223 K C 2.136 178.796 176.600 0.099 0.000 1.048 223 K CA 1.572 57.904 56.287 0.074 0.000 0.927 223 K CB -0.139 32.392 32.500 0.052 0.000 0.712 223 K HN 0.295 nan 8.250 nan 0.000 0.441 224 A N 0.725 123.633 122.820 0.147 0.000 1.969 224 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 224 A C 2.225 179.932 177.584 0.205 0.000 1.169 224 A CA 1.751 53.897 52.037 0.183 0.000 0.635 224 A CB -0.586 18.568 19.000 0.257 0.000 0.810 224 A HN 0.466 nan 8.150 nan 0.000 0.445 225 A N -0.130 122.850 122.820 0.266 0.000 1.898 225 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 225 A C 1.088 178.789 177.584 0.194 0.000 1.181 225 A CA 1.265 53.446 52.037 0.240 0.000 0.620 225 A CB -0.500 18.622 19.000 0.205 0.000 0.819 225 A HN 0.482 nan 8.150 nan 0.000 0.442 229 R N 1.742 122.206 120.500 -0.060 0.000 2.070 229 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 229 R C 2.079 178.381 176.300 0.004 0.000 1.138 229 R CA 1.838 57.918 56.100 -0.032 0.000 0.936 229 R CB -0.209 30.119 30.300 0.047 0.000 0.839 229 R HN 0.283 nan 8.270 nan 0.000 0.429 230 R N 0.268 120.773 120.500 0.009 0.000 2.159 230 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 230 R C 0.762 177.097 176.300 0.060 0.000 1.131 230 R CA 1.148 57.266 56.100 0.029 0.000 0.982 230 R CB -0.198 30.108 30.300 0.010 0.000 0.868 230 R HN 0.416 nan 8.270 nan 0.000 0.453 231 N N -0.360 118.320 118.700 -0.034 0.000 2.351 231 N HA 0.022 4.761 4.740 -0.001 0.000 0.254 231 N C 0.218 175.536 175.510 -0.320 0.000 1.241 231 N CA -0.157 52.769 53.050 -0.207 0.000 0.883 231 N CB 0.386 38.711 38.487 -0.270 0.000 1.202 231 N HN 0.024 nan 8.380 nan 0.000 0.512 232 F N 3.608 123.384 119.950 -0.289 0.000 2.120 232 F HA -0.268 4.259 4.527 -0.001 0.000 0.300 232 F C 2.780 178.356 175.800 -0.372 0.000 1.095 232 F CA 1.816 59.577 58.000 -0.398 0.000 1.249 232 F CB -0.182 38.614 39.000 -0.340 0.000 0.995 232 F HN 0.309 nan 8.300 nan 0.000 0.480 233 H N -0.489 118.459 119.070 -0.203 0.000 2.387 233 H HA -0.143 4.413 4.556 -0.001 0.000 0.299 233 H C 1.801 176.954 175.328 -0.292 0.000 1.099 233 H CA 1.776 57.682 56.048 -0.236 0.000 1.315 233 H CB -0.899 28.790 29.762 -0.120 0.000 1.380 233 H HN 0.312 nan 8.280 nan 0.000 0.513 234 K N 1.018 120.906 120.400 -0.853 0.000 2.098 234 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 234 K C 2.639 178.951 176.600 -0.479 0.000 1.051 234 K CA 1.173 57.113 56.287 -0.579 0.000 0.957 234 K CB 0.059 32.210 32.500 -0.581 0.000 0.738 234 K HN 0.256 nan 8.250 nan 0.000 0.447 235 V N -0.096 119.465 119.914 -0.588 0.000 2.594 235 V HA -0.173 3.947 4.120 -0.001 0.000 0.253 235 V C 1.856 177.495 176.094 -0.757 0.000 1.069 235 V CA 1.420 63.370 62.300 -0.584 0.000 1.082 235 V CB -0.731 30.732 31.823 -0.599 0.000 0.680 235 V HN 0.188 nan 8.190 nan 0.000 0.469 236 I N 0.301 120.273 120.570 -0.997 0.000 2.454 236 I HA -0.229 3.940 4.170 -0.001 0.000 0.254 236 I C 2.830 178.740 176.117 -0.345 0.000 1.156 236 I CA 1.810 62.531 61.300 -0.966 0.000 1.433 236 I CB -0.487 37.037 38.000 -0.792 0.000 1.082 236 I HN 0.375 nan 8.210 nan 0.000 0.432 237 Q N 0.272 119.921 119.800 -0.252 0.000 2.269 237 Q HA -0.025 4.315 4.340 -0.001 0.000 0.201 237 Q C 0.264 176.264 176.000 -0.000 0.000 0.946 237 Q CA 0.450 56.210 55.803 -0.072 0.000 0.877 237 Q CB 0.124 28.804 28.738 -0.097 0.000 0.963 237 Q HN 0.479 nan 8.270 nan 0.000 0.472 238 D N 0.400 120.762 120.400 -0.063 0.000 2.371 238 D HA -0.045 4.595 4.640 -0.001 0.000 0.242 238 D C 0.513 176.882 176.300 0.116 0.000 1.218 238 D CA 0.172 54.172 54.000 -0.000 0.000 0.945 238 D CB 0.923 41.692 40.800 -0.051 0.000 1.137 238 D HN 0.102 nan 8.370 nan 0.000 0.464 239 E N 0.046 120.329 120.200 0.138 0.000 2.318 239 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 239 E C 1.420 178.137 176.600 0.196 0.000 0.998 239 E CA 0.253 56.800 56.400 0.245 0.000 0.859 239 E CB 0.250 30.045 29.700 0.158 0.000 0.812 239 E HN 0.410 nan 8.360 nan 0.000 0.492 240 E N 0.376 120.634 120.200 0.097 0.000 2.065 240 E HA -0.273 4.076 4.350 -0.001 0.000 0.201 240 E C 1.591 178.212 176.600 0.036 0.000 1.016 240 E CA 1.762 58.199 56.400 0.062 0.000 0.818 240 E CB -0.546 29.175 29.700 0.035 0.000 0.749 240 E HN 0.387 nan 8.360 nan 0.000 0.453 241 F N -0.039 119.796 119.950 -0.192 0.000 2.141 241 F HA -0.268 4.258 4.527 -0.001 0.000 0.300 241 F C 1.363 176.988 175.800 -0.292 0.000 1.079 241 F CA 1.681 59.471 58.000 -0.351 0.000 1.264 241 F CB -0.380 38.221 39.000 -0.665 0.000 1.011 241 F HN 0.145 nan 8.300 nan 0.000 0.487 242 Y N -0.077 120.321 120.300 0.162 0.000 2.553 242 Y HA 0.018 4.567 4.550 -0.001 0.000 0.303 242 Y C 2.219 178.185 175.900 0.111 0.000 1.194 242 Y CA 0.836 59.051 58.100 0.191 0.000 1.305 242 Y CB -1.175 37.405 38.460 0.199 0.000 1.045 242 Y HN 0.189 nan 8.280 nan 0.000 0.514 243 T N -3.849 110.776 114.554 0.118 0.000 3.023 243 T HA 0.240 4.589 4.350 -0.001 0.000 0.253 243 T C 0.521 175.284 174.700 0.105 0.000 1.038 243 T CA -0.135 62.023 62.100 0.097 0.000 0.962 243 T CB -0.259 68.649 68.868 0.066 0.000 1.018 243 T HN 0.032 nan 8.240 nan 0.000 0.521 244 L N 2.820 124.077 121.223 0.056 0.000 2.482 244 L HA 0.325 4.665 4.340 -0.001 0.000 0.273 244 L C -1.819 175.172 176.870 0.202 0.000 1.228 244 L CA -1.901 52.946 54.840 0.012 0.000 0.827 244 L CB 0.102 42.019 42.059 -0.237 0.000 1.099 244 L HN 0.110 nan 8.230 nan 0.000 0.494 245 P HA 0.020 nan 4.420 nan 0.000 0.279 245 P C 0.457 177.787 177.300 0.050 0.000 1.252 245 P CA -0.509 62.713 63.100 0.204 0.000 0.811 245 P CB 0.789 32.601 31.700 0.186 0.000 1.035 246 F N 2.995 122.990 119.950 0.075 0.000 2.063 246 F HA -0.334 4.192 4.527 -0.002 0.000 0.298 246 F C 2.530 178.104 175.800 -0.376 0.000 1.105 246 F CA 2.457 60.243 58.000 -0.358 0.000 1.215 246 F CB -0.962 37.678 39.000 -0.602 0.000 0.972 246 F HN 0.503 nan 8.300 nan 0.000 0.483 247 H N -0.065 118.781 119.070 -0.373 0.000 2.457 247 H HA -0.156 4.399 4.556 -0.001 0.000 0.297 247 H C 2.115 177.159 175.328 -0.474 0.000 1.092 247 H CA 1.897 57.678 56.048 -0.445 0.000 1.309 247 H CB -1.092 28.605 29.762 -0.109 0.000 1.382 247 H HN 0.460 nan 8.280 nan 0.000 0.535 248 L N 0.088 120.766 121.223 -0.907 0.000 2.127 248 L HA -0.074 4.266 4.340 -0.001 0.000 0.203 248 L C 2.724 179.303 176.870 -0.485 0.000 1.080 248 L CA 0.199 54.623 54.840 -0.693 0.000 0.768 248 L CB -0.152 41.559 42.059 -0.580 0.000 0.924 248 L HN 0.131 nan 8.230 nan 0.000 0.444 249 I N 0.106 120.338 120.570 -0.563 0.000 2.208 249 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 249 I C 2.719 178.564 176.117 -0.453 0.000 1.097 249 I CA 1.429 62.418 61.300 -0.518 0.000 1.363 249 I CB -1.209 36.161 38.000 -1.050 0.000 1.051 249 I HN 0.389 nan 8.210 nan 0.000 0.413 250 R N 1.129 121.189 120.500 -0.734 0.000 2.073 250 R HA -0.198 4.141 4.340 -0.001 0.000 0.234 250 R C 1.756 177.826 176.300 -0.384 0.000 1.134 250 R CA 1.948 57.675 56.100 -0.621 0.000 0.952 250 R CB -0.305 29.440 30.300 -0.925 0.000 0.850 250 R HN 0.308 nan 8.270 nan 0.000 0.433 251 D N -0.474 119.669 120.400 -0.428 0.000 2.149 251 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 251 D C 1.777 177.845 176.300 -0.386 0.000 0.990 251 D CA 1.210 54.961 54.000 -0.414 0.000 0.839 251 D CB -0.480 39.997 40.800 -0.539 0.000 0.948 251 D HN 0.391 nan 8.370 nan 0.000 0.460 252 W N 0.808 121.954 121.300 -0.256 0.000 2.381 252 W HA 0.028 4.688 4.660 -0.000 0.000 0.301 252 W C 2.223 178.568 176.519 -0.290 0.000 1.205 252 W CA 0.076 57.264 57.345 -0.262 0.000 1.285 252 W CB -0.208 29.192 29.460 -0.099 0.000 1.133 252 W HN -0.065 nan 8.180 nan 0.000 0.521 253 L N -0.187 121.048 121.223 0.021 0.000 2.376 253 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 253 L C 1.880 178.702 176.870 -0.080 0.000 1.133 253 L CA 0.739 55.560 54.840 -0.032 0.000 0.816 253 L CB -0.560 41.476 42.059 -0.039 0.000 0.933 253 L HN -0.118 nan 8.230 nan 0.000 0.449 254 S N -1.745 113.889 115.700 -0.110 0.000 2.528 254 S HA -0.031 4.438 4.470 -0.001 0.000 0.219 254 S C 0.437 174.969 174.600 -0.113 0.000 0.985 254 S CA -0.132 58.000 58.200 -0.114 0.000 0.914 254 S CB -0.164 62.953 63.200 -0.138 0.000 0.776 254 S HN 0.339 nan 8.310 nan 0.000 0.526 255 D N 0.933 121.263 120.400 -0.116 0.000 2.343 255 D HA 0.207 4.847 4.640 -0.001 0.000 0.255 255 D C 0.955 177.196 176.300 -0.099 0.000 1.187 255 D CA 0.018 53.956 54.000 -0.103 0.000 0.875 255 D CB 0.593 41.369 40.800 -0.040 0.000 1.136 255 D HN 0.062 nan 8.370 nan 0.000 0.469 256 L N 3.137 124.313 121.223 -0.079 0.000 2.270 256 L HA 0.016 4.355 4.340 -0.001 0.000 0.210 256 L C 1.890 178.722 176.870 -0.063 0.000 1.104 256 L CA 0.406 55.205 54.840 -0.068 0.000 0.804 256 L CB -0.234 41.792 42.059 -0.054 0.000 0.937 256 L HN 0.450 nan 8.230 nan 0.000 0.450 257 E N 1.313 121.479 120.200 -0.056 0.000 2.216 257 E HA 0.007 4.356 4.350 -0.001 0.000 0.192 257 E C 1.074 177.640 176.600 -0.057 0.000 0.988 257 E CA 0.114 56.489 56.400 -0.042 0.000 0.834 257 E CB -0.243 29.446 29.700 -0.019 0.000 0.772 257 E HN 0.547 nan 8.360 nan 0.000 0.479 258 I N 1.620 122.119 120.570 -0.118 0.000 2.996 258 I HA -0.064 4.106 4.170 -0.001 0.000 0.311 258 I C 0.317 176.395 176.117 -0.065 0.000 1.219 258 I CA 0.395 61.578 61.300 -0.196 0.000 1.452 258 I CB -0.041 37.599 38.000 -0.600 0.000 1.319 258 I HN -0.196 nan 8.210 nan 0.000 0.564 259 T N 5.317 119.890 114.554 0.031 0.000 2.781 259 T HA 0.654 5.004 4.350 -0.001 0.000 0.305 259 T C -0.247 174.515 174.700 0.102 0.000 1.001 259 T CA -0.556 61.572 62.100 0.048 0.000 0.950 259 T CB 0.771 69.666 68.868 0.045 0.000 0.955 259 T HN 0.826 nan 8.240 nan 0.000 0.471 260 V N 0.568 120.506 119.914 0.040 0.000 3.040 260 V HA 0.552 4.671 4.120 -0.001 0.000 0.312 260 V C 0.242 176.314 176.094 -0.036 0.000 1.115 260 V CA -1.001 61.322 62.300 0.039 0.000 0.998 260 V CB 2.101 33.978 31.823 0.090 0.000 1.042 260 V HN 0.626 nan 8.190 nan 0.000 0.433 261 D N 1.573 121.941 120.400 -0.055 0.000 2.123 261 D HA 0.029 4.669 4.640 -0.001 0.000 0.200 261 D C 0.955 177.223 176.300 -0.055 0.000 0.976 261 D CA 2.051 56.009 54.000 -0.070 0.000 0.831 261 D CB 0.442 41.198 40.800 -0.074 0.000 0.974 261 D HN 0.901 nan 8.370 nan 0.000 0.469 262 S N -0.862 114.810 115.700 -0.047 0.000 2.550 262 S HA 0.250 4.719 4.470 -0.001 0.000 0.270 262 S C 0.419 174.992 174.600 -0.044 0.000 1.145 262 S CA -0.828 57.338 58.200 -0.058 0.000 0.852 262 S CB 2.578 65.721 63.200 -0.095 0.000 1.119 262 S HN -0.216 nan 8.310 nan 0.000 0.465 263 E N 1.042 121.215 120.200 -0.044 0.000 2.268 263 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 263 E C 1.163 177.752 176.600 -0.019 0.000 0.995 263 E CA 1.029 57.418 56.400 -0.018 0.000 0.836 263 E CB -0.136 29.552 29.700 -0.020 0.000 0.763 263 E HN 0.738 nan 8.360 nan 0.000 0.491 264 E N 0.268 120.393 120.200 -0.125 0.000 2.085 264 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 264 E C 2.179 178.759 176.600 -0.034 0.000 0.994 264 E CA 1.037 57.278 56.400 -0.264 0.000 0.801 264 E CB -0.252 29.018 29.700 -0.717 0.000 0.743 264 E HN 0.064 nan 8.360 nan 0.000 0.453 265 V N 0.929 120.830 119.914 -0.023 0.000 2.332 265 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 265 V C 2.256 178.418 176.094 0.113 0.000 1.055 265 V CA 1.606 63.932 62.300 0.042 0.000 1.038 265 V CB -0.694 31.133 31.823 0.007 0.000 0.651 265 V HN 0.277 nan 8.190 nan 0.000 0.450 266 L N -1.007 120.291 121.223 0.125 0.000 2.127 266 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 266 L C 2.439 179.445 176.870 0.227 0.000 1.089 266 L CA 1.970 56.910 54.840 0.166 0.000 0.757 266 L CB -0.706 41.433 42.059 0.134 0.000 0.899 266 L HN 0.394 nan 8.230 nan 0.000 0.434 267 F N 1.231 121.261 119.950 0.134 0.000 2.113 267 F HA -0.169 4.357 4.527 -0.001 0.000 0.297 267 F C 2.395 178.357 175.800 0.269 0.000 1.103 267 F CA 1.541 59.677 58.000 0.227 0.000 1.248 267 F CB -0.149 39.036 39.000 0.308 0.000 0.999 267 F HN 0.017 nan 8.300 nan 0.000 0.475 268 E N -0.550 119.788 120.200 0.229 0.000 2.153 268 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 268 E C 2.058 178.703 176.600 0.076 0.000 0.988 268 E CA 1.762 58.226 56.400 0.107 0.000 0.811 268 E CB -0.254 29.546 29.700 0.167 0.000 0.746 268 E HN 0.397 nan 8.360 nan 0.000 0.466 269 T N 0.392 115.036 114.554 0.150 0.000 2.777 269 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 269 T C 2.080 176.985 174.700 0.342 0.000 1.040 269 T CA 0.879 63.146 62.100 0.279 0.000 1.141 269 T CB -0.142 68.867 68.868 0.235 0.000 0.868 269 T HN -0.018 nan 8.240 nan 0.000 0.444 270 V N 1.662 121.713 119.914 0.228 0.000 2.343 270 V HA -0.127 3.993 4.120 -0.001 0.000 0.247 270 V C 2.515 178.788 176.094 0.298 0.000 1.051 270 V CA 1.429 63.889 62.300 0.267 0.000 1.036 270 V CB -0.713 31.207 31.823 0.161 0.000 0.654 270 V HN 0.428 nan 8.190 nan 0.000 0.451 271 L N -0.485 120.793 121.223 0.093 0.000 2.012 271 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 271 L C 2.655 179.582 176.870 0.095 0.000 1.073 271 L CA 1.963 56.842 54.840 0.065 0.000 0.748 271 L CB -0.622 41.365 42.059 -0.119 0.000 0.891 271 L HN 0.310 nan 8.230 nan 0.000 0.431 272 K N -1.195 119.237 120.400 0.053 0.000 2.057 272 K HA -0.259 4.061 4.320 -0.001 0.000 0.207 272 K C 1.884 178.510 176.600 0.044 0.000 1.049 272 K CA 1.921 58.158 56.287 -0.082 0.000 0.931 272 K CB -0.373 31.898 32.500 -0.381 0.000 0.714 272 K HN 0.295 nan 8.250 nan 0.000 0.440 273 W N 1.308 122.698 121.300 0.151 0.000 2.338 273 W HA -0.229 4.430 4.660 -0.002 0.000 0.304 273 W C 1.724 178.351 176.519 0.180 0.000 1.212 273 W CA 1.216 58.722 57.345 0.268 0.000 1.264 273 W CB -0.252 29.400 29.460 0.320 0.000 1.142 273 W HN -0.244 nan 8.180 nan 0.000 0.512 274 V N 0.446 120.549 119.914 0.314 0.000 2.323 274 V HA -0.311 3.808 4.120 -0.001 0.000 0.244 274 V C 2.164 178.242 176.094 -0.026 0.000 1.041 274 V CA 2.269 64.653 62.300 0.140 0.000 1.025 274 V CB -0.993 31.020 31.823 0.318 0.000 0.656 274 V HN 0.203 nan 8.190 nan 0.000 0.451 275 Q N -0.515 119.280 119.800 -0.007 0.000 2.364 275 Q HA -0.215 4.124 4.340 -0.001 0.000 0.209 275 Q C 2.293 178.238 176.000 -0.092 0.000 0.977 275 Q CA 1.002 56.772 55.803 -0.054 0.000 0.885 275 Q CB -0.190 28.517 28.738 -0.051 0.000 0.941 275 Q HN 0.402 nan 8.270 nan 0.000 0.464 276 R N 1.147 121.569 120.500 -0.129 0.000 2.092 276 R HA -0.037 4.302 4.340 -0.001 0.000 0.231 276 R C 0.338 176.552 176.300 -0.144 0.000 1.119 276 R CA 1.091 57.106 56.100 -0.142 0.000 0.970 276 R CB 0.247 30.444 30.300 -0.171 0.000 0.864 276 R HN 0.046 nan 8.270 nan 0.000 0.440 277 N N -0.806 117.784 118.700 -0.184 0.000 2.732 277 N HA 0.122 4.861 4.740 -0.001 0.000 0.235 277 N C -0.063 175.372 175.510 -0.126 0.000 1.466 277 N CA 0.585 53.547 53.050 -0.147 0.000 0.751 277 N CB 0.952 39.337 38.487 -0.169 0.000 1.317 277 N HN 0.156 nan 8.380 nan 0.000 0.525 278 A N 1.796 124.562 122.820 -0.090 0.000 1.929 278 A HA -0.259 4.060 4.320 -0.001 0.000 0.221 278 A C 1.822 179.370 177.584 -0.061 0.000 1.211 278 A CA 1.642 53.639 52.037 -0.066 0.000 0.657 278 A CB -0.294 18.671 19.000 -0.058 0.000 0.827 278 A HN 0.636 nan 8.150 nan 0.000 0.462 279 E N 0.047 120.211 120.200 -0.060 0.000 2.037 279 E HA -0.241 4.108 4.350 -0.001 0.000 0.214 279 E C 1.661 178.225 176.600 -0.059 0.000 1.041 279 E CA 1.896 58.264 56.400 -0.053 0.000 0.872 279 E CB -0.814 28.860 29.700 -0.044 0.000 0.785 279 E HN 0.841 nan 8.360 nan 0.000 0.476 280 E N 0.033 120.201 120.200 -0.054 0.000 2.489 280 E HA 0.043 4.392 4.350 -0.001 0.000 0.193 280 E C 1.913 178.497 176.600 -0.027 0.000 1.057 280 E CA -0.055 56.318 56.400 -0.044 0.000 0.866 280 E CB 0.221 29.924 29.700 0.006 0.000 0.916 280 E HN 0.142 nan 8.360 nan 0.000 0.500 281 R N 0.187 120.667 120.500 -0.035 0.000 2.191 281 R HA 0.088 4.427 4.340 -0.001 0.000 0.196 281 R C 1.652 178.050 176.300 0.163 0.000 0.991 281 R CA 0.078 56.225 56.100 0.077 0.000 1.075 281 R CB 0.195 30.375 30.300 -0.201 0.000 1.040 281 R HN 0.070 nan 8.270 nan 0.000 0.526 282 E N 1.457 121.693 120.200 0.059 0.000 2.333 282 E HA -0.215 4.134 4.350 -0.001 0.000 0.200 282 E C 1.499 178.147 176.600 0.081 0.000 1.010 282 E CA 1.166 57.614 56.400 0.080 0.000 0.841 282 E CB 0.044 29.737 29.700 -0.013 0.000 0.757 282 E HN 0.335 nan 8.360 nan 0.000 0.508 283 R N -0.959 119.503 120.500 -0.064 0.000 2.307 283 R HA -0.045 4.294 4.340 -0.001 0.000 0.199 283 R C 1.013 177.202 176.300 -0.185 0.000 1.000 283 R CA 0.798 56.789 56.100 -0.181 0.000 1.023 283 R CB -0.104 29.973 30.300 -0.372 0.000 0.908 283 R HN 0.279 nan 8.270 nan 0.000 0.473 284 Y N -1.127 119.280 120.300 0.179 0.000 2.462 284 Y HA 0.123 4.672 4.550 -0.001 0.000 0.253 284 Y C 1.668 177.768 175.900 0.333 0.000 1.095 284 Y CA -0.694 57.511 58.100 0.175 0.000 1.283 284 Y CB 0.142 38.755 38.460 0.255 0.000 1.138 284 Y HN -0.076 nan 8.280 nan 0.000 0.522 285 F N 2.066 122.242 119.950 0.376 0.000 2.063 285 F HA -0.386 4.140 4.527 -0.001 0.000 0.298 285 F C 2.391 178.385 175.800 0.324 0.000 1.105 285 F CA 2.488 60.686 58.000 0.330 0.000 1.215 285 F CB -0.308 38.817 39.000 0.209 0.000 0.972 285 F HN 0.126 nan 8.300 nan 0.000 0.483 286 E N -0.140 120.275 120.200 0.359 0.000 2.085 286 E HA -0.321 4.029 4.350 -0.001 0.000 0.194 286 E C 2.261 178.985 176.600 0.207 0.000 0.994 286 E CA 1.654 58.208 56.400 0.256 0.000 0.801 286 E CB -0.439 29.409 29.700 0.247 0.000 0.743 286 E HN 0.689 nan 8.360 nan 0.000 0.453 287 E N -0.040 120.302 120.200 0.236 0.000 2.150 287 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 287 E C 2.188 178.905 176.600 0.194 0.000 0.985 287 E CA 0.701 57.243 56.400 0.237 0.000 0.814 287 E CB 0.049 29.947 29.700 0.330 0.000 0.752 287 E HN 0.346 nan 8.360 nan 0.000 0.466 288 L N -0.216 121.120 121.223 0.188 0.000 2.072 288 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 288 L C 2.346 179.212 176.870 -0.007 0.000 1.079 288 L CA 0.654 55.536 54.840 0.071 0.000 0.752 288 L CB -0.429 41.678 42.059 0.079 0.000 0.906 288 L HN 0.206 nan 8.230 nan 0.000 0.436 289 F N 1.448 121.249 119.950 -0.249 0.000 2.126 289 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 289 F C 2.395 178.170 175.800 -0.041 0.000 1.096 289 F CA 1.657 59.522 58.000 -0.225 0.000 1.255 289 F CB -0.177 38.590 39.000 -0.388 0.000 0.997 289 F HN -0.103 nan 8.300 nan 0.000 0.479 290 K N 0.036 120.465 120.400 0.048 0.000 2.360 290 K HA -0.117 4.202 4.320 -0.001 0.000 0.201 290 K C 1.838 178.396 176.600 -0.071 0.000 1.046 290 K CA 1.039 57.328 56.287 0.003 0.000 0.945 290 K CB -0.271 32.279 32.500 0.084 0.000 0.750 290 K HN 0.385 nan 8.250 nan 0.000 0.464 291 L N 0.809 121.983 121.223 -0.081 0.000 2.446 291 L HA 0.062 4.401 4.340 -0.001 0.000 0.219 291 L C 0.719 177.525 176.870 -0.107 0.000 1.116 291 L CA -0.027 54.766 54.840 -0.079 0.000 0.844 291 L CB -0.069 41.951 42.059 -0.065 0.000 0.970 291 L HN 0.081 nan 8.230 nan 0.000 0.457 292 L N 0.287 121.404 121.223 -0.176 0.000 2.417 292 L HA 0.170 4.509 4.340 -0.001 0.000 0.268 292 L C 0.464 177.238 176.870 -0.160 0.000 1.158 292 L CA -0.117 54.624 54.840 -0.164 0.000 0.819 292 L CB 0.411 42.332 42.059 -0.230 0.000 1.112 292 L HN 0.067 nan 8.230 nan 0.000 0.458 293 R N 2.951 123.391 120.500 -0.100 0.000 2.522 293 R HA 0.241 4.580 4.340 -0.001 0.000 0.290 293 R C 0.849 177.112 176.300 -0.063 0.000 1.216 293 R CA -0.296 55.756 56.100 -0.080 0.000 1.250 293 R CB 0.487 30.752 30.300 -0.057 0.000 1.143 293 R HN 0.654 nan 8.270 nan 0.000 0.553 294 L N 0.577 121.752 121.223 -0.079 0.000 2.079 294 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 294 L C 2.274 179.176 176.870 0.053 0.000 1.081 294 L CA 1.697 56.525 54.840 -0.020 0.000 0.752 294 L CB -0.530 41.517 42.059 -0.021 0.000 0.896 294 L HN 0.552 nan 8.230 nan 0.000 0.433 295 S N -1.654 114.033 115.700 -0.022 0.000 2.493 295 S HA -0.112 4.357 4.470 -0.001 0.000 0.243 295 S C 1.057 175.617 174.600 -0.067 0.000 0.991 295 S CA 0.630 58.755 58.200 -0.126 0.000 0.957 295 S CB -0.235 62.872 63.200 -0.156 0.000 0.756 295 S HN 0.365 nan 8.310 nan 0.000 0.521 299 P HA -0.230 nan 4.420 nan 0.000 0.217 299 P C 0.847 178.088 177.300 -0.097 0.000 1.148 299 P CA 1.525 64.448 63.100 -0.294 0.000 0.834 299 P CB 0.216 31.727 31.700 -0.314 0.000 0.783 300 T N -1.772 112.757 114.554 -0.042 0.000 2.622 300 T HA -0.252 4.097 4.350 -0.001 0.000 0.266 300 T C 1.640 176.365 174.700 0.042 0.000 1.047 300 T CA 1.442 63.545 62.100 0.005 0.000 1.159 300 T CB -1.432 67.466 68.868 0.050 0.000 0.863 300 T HN 0.081 nan 8.240 nan 0.000 0.422 301 Y N 1.803 122.110 120.300 0.012 0.000 2.165 301 Y HA -0.089 4.460 4.550 -0.001 0.000 0.286 301 Y C 2.225 178.132 175.900 0.012 0.000 1.155 301 Y CA 1.049 59.211 58.100 0.102 0.000 1.164 301 Y CB -0.537 37.975 38.460 0.087 0.000 0.978 301 Y HN 0.102 nan 8.280 nan 0.000 0.513 302 L N -0.747 120.538 121.223 0.103 0.000 2.012 302 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 302 L C 2.542 179.379 176.870 -0.055 0.000 1.073 302 L CA 2.257 57.106 54.840 0.015 0.000 0.748 302 L CB -1.005 41.071 42.059 0.029 0.000 0.891 302 L HN 0.408 nan 8.230 nan 0.000 0.431 303 T N -3.632 110.882 114.554 -0.067 0.000 3.035 303 T HA -0.124 4.225 4.350 -0.001 0.000 0.259 303 T C 1.952 176.564 174.700 -0.146 0.000 1.078 303 T CA 0.366 62.417 62.100 -0.081 0.000 1.132 303 T CB -0.063 68.768 68.868 -0.062 0.000 0.900 303 T HN 0.199 nan 8.240 nan 0.000 0.480 304 R N -0.460 119.901 120.500 -0.232 0.000 2.140 304 R HA 0.083 4.423 4.340 -0.001 0.000 0.213 304 R C 2.031 177.950 176.300 -0.635 0.000 1.059 304 R CA 0.765 56.614 56.100 -0.419 0.000 1.000 304 R CB 0.148 30.151 30.300 -0.496 0.000 0.910 304 R HN 0.507 nan 8.270 nan 0.000 0.455 305 H N -1.810 117.062 119.070 -0.330 0.000 2.545 305 H HA 0.129 4.684 4.556 -0.001 0.000 0.251 305 H C 1.999 177.157 175.328 -0.283 0.000 0.934 305 H CA 0.680 56.491 56.048 -0.395 0.000 1.116 305 H CB 0.301 29.544 29.762 -0.865 0.000 1.439 305 H HN -0.048 nan 8.280 nan 0.000 0.445 306 V N 1.809 121.547 119.914 -0.294 0.000 2.229 306 V HA -0.189 3.930 4.120 -0.001 0.000 0.243 306 V C 2.560 178.638 176.094 -0.027 0.000 1.042 306 V CA 1.990 64.105 62.300 -0.309 0.000 1.000 306 V CB -0.362 31.251 31.823 -0.351 0.000 0.637 306 V HN 0.188 nan 8.190 nan 0.000 0.446 307 K N 0.285 120.666 120.400 -0.031 0.000 2.103 307 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 307 K C -0.202 176.398 176.600 0.001 0.000 1.048 307 K CA 1.825 58.114 56.287 0.003 0.000 0.930 307 K CB -0.993 31.503 32.500 -0.007 0.000 0.716 307 K HN 0.414 nan 8.250 nan 0.000 0.444 308 P HA -0.093 nan 4.420 nan 0.000 0.223 308 P C -0.541 176.770 177.300 0.019 0.000 1.151 308 P CA 0.616 63.709 63.100 -0.012 0.000 0.787 308 P CB 0.102 31.778 31.700 -0.039 0.000 0.788 309 E N -0.100 120.142 120.200 0.071 0.000 2.415 309 E HA -0.039 4.311 4.350 -0.001 0.000 0.263 309 E C 1.301 177.905 176.600 0.007 0.000 0.995 309 E CA 0.306 56.762 56.400 0.094 0.000 0.915 309 E CB 0.212 30.074 29.700 0.270 0.000 0.951 309 E HN -0.040 nan 8.360 nan 0.000 0.449 310 R N 3.238 123.715 120.500 -0.038 0.000 2.115 310 R HA -0.221 4.118 4.340 -0.001 0.000 0.239 310 R C 2.065 178.265 176.300 -0.166 0.000 1.133 310 R CA 2.049 58.096 56.100 -0.088 0.000 0.935 310 R CB -0.535 29.711 30.300 -0.090 0.000 0.853 310 R HN 0.614 nan 8.270 nan 0.000 0.433 311 L N 0.409 121.451 121.223 -0.303 0.000 2.129 311 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 311 L C 2.372 178.970 176.870 -0.454 0.000 1.087 311 L CA 1.001 55.480 54.840 -0.601 0.000 0.757 311 L CB -0.408 40.833 42.059 -1.363 0.000 0.896 311 L HN 0.100 nan 8.230 nan 0.000 0.434 312 V N -0.423 119.360 119.914 -0.219 0.000 2.346 312 V HA -0.146 3.974 4.120 -0.001 0.000 0.244 312 V C 2.712 178.757 176.094 -0.081 0.000 1.037 312 V CA 1.538 63.769 62.300 -0.115 0.000 1.029 312 V CB -0.722 31.085 31.823 -0.026 0.000 0.663 312 V HN 0.430 nan 8.190 nan 0.000 0.454 313 A N 0.646 123.431 122.820 -0.059 0.000 1.908 313 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 313 A C 2.013 179.573 177.584 -0.041 0.000 1.181 313 A CA 2.072 54.086 52.037 -0.039 0.000 0.627 313 A CB -0.727 18.253 19.000 -0.033 0.000 0.818 313 A HN 0.629 nan 8.150 nan 0.000 0.445 314 N N 0.003 118.667 118.700 -0.061 0.000 2.459 314 N HA -0.085 4.654 4.740 -0.001 0.000 0.181 314 N C 0.154 175.645 175.510 -0.032 0.000 1.046 314 N CA 0.440 53.460 53.050 -0.050 0.000 0.904 314 N CB -0.135 38.310 38.487 -0.068 0.000 0.964 314 N HN 0.420 nan 8.380 nan 0.000 0.444 315 N N 1.642 120.325 118.700 -0.029 0.000 2.469 315 N HA 0.008 4.747 4.740 -0.001 0.000 0.253 315 N C 0.864 176.383 175.510 0.015 0.000 0.970 315 N CA -0.067 52.987 53.050 0.007 0.000 0.940 315 N CB 1.425 39.937 38.487 0.041 0.000 1.128 315 N HN 0.212 nan 8.380 nan 0.000 0.503 316 E N 2.363 122.578 120.200 0.024 0.000 2.110 316 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 316 E C 1.126 177.757 176.600 0.052 0.000 0.988 316 E CA 1.025 57.444 56.400 0.032 0.000 0.804 316 E CB -0.081 29.636 29.700 0.028 0.000 0.745 316 E HN 0.280 nan 8.360 nan 0.000 0.458 317 V N 1.058 121.012 119.914 0.066 0.000 2.594 317 V HA -0.275 3.844 4.120 -0.001 0.000 0.253 317 V C 2.384 178.555 176.094 0.127 0.000 1.069 317 V CA 1.558 63.914 62.300 0.093 0.000 1.082 317 V CB -0.468 31.418 31.823 0.105 0.000 0.680 317 V HN 0.555 nan 8.190 nan 0.000 0.469 318 C N -0.882 118.476 119.300 0.096 0.000 2.522 318 C HA -0.008 4.451 4.460 -0.001 0.000 0.280 318 C C 2.704 177.749 174.990 0.091 0.000 1.303 318 C CA 0.422 59.481 59.018 0.068 0.000 1.709 318 C CB -0.533 27.090 27.740 -0.195 0.000 2.071 318 C HN 0.423 nan 8.230 nan 0.000 0.492 319 V N 1.887 121.828 119.914 0.045 0.000 2.407 319 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 319 V C 2.486 178.631 176.094 0.084 0.000 1.055 319 V CA 2.228 64.561 62.300 0.055 0.000 1.049 319 V CB -0.714 31.126 31.823 0.029 0.000 0.662 319 V HN 0.536 nan 8.190 nan 0.000 0.455 320 K N 0.747 121.199 120.400 0.086 0.000 2.009 320 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 320 K C 1.969 178.636 176.600 0.111 0.000 1.049 320 K CA 1.788 58.126 56.287 0.085 0.000 0.929 320 K CB -0.585 31.961 32.500 0.077 0.000 0.714 320 K HN 0.389 nan 8.250 nan 0.000 0.440 321 L N 0.124 121.444 121.223 0.161 0.000 2.042 321 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 321 L C 2.297 179.278 176.870 0.185 0.000 1.076 321 L CA 1.074 56.027 54.840 0.188 0.000 0.749 321 L CB -0.405 41.831 42.059 0.294 0.000 0.893 321 L HN 0.068 nan 8.230 nan 0.000 0.432 322 V N -0.149 119.897 119.914 0.220 0.000 2.343 322 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 322 V C 2.739 178.904 176.094 0.118 0.000 1.051 322 V CA 1.744 64.153 62.300 0.181 0.000 1.036 322 V CB -0.928 30.996 31.823 0.169 0.000 0.654 322 V HN 0.486 nan 8.190 nan 0.000 0.451 323 A N 0.145 123.023 122.820 0.097 0.000 1.883 323 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 323 A C 2.032 179.658 177.584 0.071 0.000 1.186 323 A CA 2.126 54.206 52.037 0.071 0.000 0.624 323 A CB -0.722 18.312 19.000 0.058 0.000 0.822 323 A HN 0.572 nan 8.150 nan 0.000 0.444 324 D N 0.113 120.555 120.400 0.071 0.000 2.123 324 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 324 D C 2.234 178.568 176.300 0.056 0.000 0.992 324 D CA 1.522 55.555 54.000 0.056 0.000 0.833 324 D CB -0.404 40.426 40.800 0.051 0.000 0.954 324 D HN 0.462 nan 8.370 nan 0.000 0.455 325 A N 0.992 123.858 122.820 0.077 0.000 1.877 325 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 325 A C 2.606 180.292 177.584 0.169 0.000 1.186 325 A CA 1.237 53.328 52.037 0.089 0.000 0.620 325 A CB -0.836 18.233 19.000 0.115 0.000 0.822 325 A HN 0.137 nan 8.150 nan 0.000 0.443 326 V N 0.106 120.120 119.914 0.166 0.000 2.392 326 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 326 V C 2.497 178.672 176.094 0.135 0.000 1.059 326 V CA 2.354 64.752 62.300 0.163 0.000 1.051 326 V CB -0.744 31.128 31.823 0.083 0.000 0.658 326 V HN 0.745 nan 8.190 nan 0.000 0.455 327 E N -0.028 120.224 120.200 0.087 0.000 2.072 327 E HA -0.257 4.092 4.350 -0.001 0.000 0.191 327 E C 2.426 179.056 176.600 0.050 0.000 0.985 327 E CA 1.191 57.627 56.400 0.059 0.000 0.801 327 E CB -0.001 29.723 29.700 0.041 0.000 0.750 327 E HN 0.420 nan 8.360 nan 0.000 0.452 328 R N -0.304 120.213 120.500 0.028 0.000 2.083 328 R HA -0.142 4.198 4.340 -0.001 0.000 0.237 328 R C 2.510 178.787 176.300 -0.037 0.000 1.137 328 R CA 1.732 57.813 56.100 -0.031 0.000 0.951 328 R CB -0.285 29.959 30.300 -0.094 0.000 0.851 328 R HN 0.336 nan 8.270 nan 0.000 0.434 329 H N -0.683 118.392 119.070 0.009 0.000 2.353 329 H HA -0.129 4.426 4.556 -0.001 0.000 0.298 329 H C 1.854 177.186 175.328 0.007 0.000 1.103 329 H CA 1.808 57.861 56.048 0.008 0.000 1.293 329 H CB -0.224 29.544 29.762 0.011 0.000 1.372 329 H HN 0.367 nan 8.280 nan 0.000 0.501 330 A N 0.865 123.765 122.820 0.135 0.000 1.930 330 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 330 A C 2.769 180.380 177.584 0.045 0.000 1.175 330 A CA 0.844 52.926 52.037 0.075 0.000 0.627 330 A CB -0.720 18.314 19.000 0.056 0.000 0.815 330 A HN 0.262 nan 8.150 nan 0.000 0.443 331 L N -0.368 120.874 121.223 0.032 0.000 2.056 331 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 331 L C 2.664 179.539 176.870 0.008 0.000 1.078 331 L CA 1.762 56.610 54.840 0.014 0.000 0.749 331 L CB -0.489 41.573 42.059 0.004 0.000 0.901 331 L HN 0.584 nan 8.230 nan 0.000 0.433 332 R N 0.700 121.200 120.500 0.000 0.000 2.339 332 R HA 0.044 4.384 4.340 -0.001 0.000 0.199 332 R C 1.690 178.000 176.300 0.016 0.000 1.018 332 R CA 0.857 56.953 56.100 -0.006 0.000 1.036 332 R CB -0.191 30.087 30.300 -0.036 0.000 0.899 332 R HN 0.220 nan 8.270 nan 0.000 0.473 333 A N 1.176 124.015 122.820 0.031 0.000 2.178 333 A HA 0.041 4.361 4.320 -0.001 0.000 0.211 333 A C 1.223 178.820 177.584 0.022 0.000 1.157 333 A CA 0.227 52.285 52.037 0.035 0.000 0.780 333 A CB 0.058 19.086 19.000 0.047 0.000 0.828 333 A HN 0.523 nan 8.150 nan 0.000 0.476 334 E N 0.568 120.777 120.200 0.016 0.000 2.478 334 E HA 0.092 4.442 4.350 -0.001 0.000 0.194 334 E C -0.451 176.154 176.600 0.008 0.000 1.045 334 E CA -0.018 56.389 56.400 0.012 0.000 0.868 334 E CB 0.028 29.734 29.700 0.010 0.000 0.885 334 E HN 0.575 nan 8.360 nan 0.000 0.505 335 N N 0.000 118.705 118.700 0.008 0.000 1.763 335 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 335 N CA 0.000 53.053 53.050 0.004 0.000 0.885 335 N CB 0.000 38.489 38.487 0.004 0.000 1.341 335 N HN 0.000 nan 8.380 nan 0.000 0.667