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 3dz5_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDXXXXX DATA SEQUENCE XXSQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.546 174.600 -0.089 0.000 1.055 69 S CA 0.000 58.207 58.200 0.012 0.000 1.107 69 S CB 0.000 63.368 63.200 0.279 0.000 0.593 70 M N 1.917 121.365 119.600 -0.253 0.000 2.323 70 M HA 0.546 5.039 4.480 0.023 0.000 0.278 70 M C -2.491 173.525 176.300 -0.473 0.000 1.069 70 M CA -0.214 54.921 55.300 -0.276 0.000 0.950 70 M CB 0.879 33.364 32.600 -0.191 0.000 1.879 70 M HN 0.605 nan 8.290 nan 0.000 0.491 71 F N 3.973 123.719 119.950 -0.340 0.000 2.529 71 F HA 0.755 5.295 4.527 0.022 0.000 0.320 71 F C -0.693 174.961 175.800 -0.244 0.000 1.118 71 F CA -0.701 57.129 58.000 -0.284 0.000 0.915 71 F CB 2.344 41.093 39.000 -0.419 0.000 1.161 71 F HN 0.225 nan 8.300 nan 0.000 0.445 72 V N 2.810 122.756 119.914 0.053 0.000 2.482 72 V HA 0.521 4.655 4.120 0.023 0.000 0.295 72 V C -0.322 175.846 176.094 0.124 0.000 1.026 72 V CA -0.681 61.694 62.300 0.124 0.000 0.856 72 V CB 1.260 33.178 31.823 0.159 0.000 1.001 72 V HN 0.852 nan 8.190 nan 0.000 0.424 73 S N 4.091 119.871 115.700 0.134 0.000 2.713 73 S HA 0.481 4.965 4.470 0.023 0.000 0.296 73 S C 1.116 175.810 174.600 0.156 0.000 1.114 73 S CA -0.457 57.818 58.200 0.126 0.000 0.997 73 S CB 1.482 64.745 63.200 0.104 0.000 1.249 73 S HN 0.555 nan 8.310 nan 0.000 0.534 74 K N 0.234 120.726 120.400 0.153 0.000 2.057 74 K HA 0.005 4.339 4.320 0.023 0.000 0.207 74 K C 1.710 178.467 176.600 0.262 0.000 1.049 74 K CA 1.151 57.556 56.287 0.197 0.000 0.931 74 K CB -0.116 32.486 32.500 0.170 0.000 0.714 74 K HN 0.596 nan 8.250 nan 0.000 0.440 75 R N -0.984 119.610 120.500 0.157 0.000 2.453 75 R HA 0.151 4.505 4.340 0.023 0.000 0.233 75 R C 0.508 176.829 176.300 0.035 0.000 0.895 75 R CA -0.283 55.834 56.100 0.029 0.000 1.028 75 R CB 0.864 31.128 30.300 -0.060 0.000 1.255 75 R HN -0.043 nan 8.270 nan 0.000 0.571 76 R N 1.019 121.578 120.500 0.099 0.000 2.407 76 R HA 0.271 4.624 4.340 0.023 0.000 0.303 76 R C -1.547 174.859 176.300 0.177 0.000 0.981 76 R CA -0.325 55.841 56.100 0.109 0.000 0.905 76 R CB 0.905 31.241 30.300 0.061 0.000 1.099 76 R HN -0.144 nan 8.270 nan 0.000 0.459 77 F N 5.755 125.723 119.950 0.030 0.000 2.529 77 F HA 0.538 5.079 4.527 0.023 0.000 0.320 77 F C -1.312 174.498 175.800 0.017 0.000 1.118 77 F CA -0.767 57.259 58.000 0.042 0.000 0.915 77 F CB 1.129 40.171 39.000 0.070 0.000 1.161 77 F HN 0.341 nan 8.300 nan 0.000 0.445 78 I N 7.521 127.661 120.570 -0.717 0.000 2.447 78 I HA 0.369 4.553 4.170 0.023 0.000 0.287 78 I C -1.674 174.020 176.117 -0.704 0.000 1.023 78 I CA -0.999 59.981 61.300 -0.534 0.000 1.083 78 I CB 1.960 39.760 38.000 -0.335 0.000 1.245 78 I HN 0.457 nan 8.210 nan 0.000 0.434 79 L N 7.519 128.465 121.223 -0.461 0.000 2.349 79 L HA 0.534 4.888 4.340 0.023 0.000 0.278 79 L C -0.866 175.971 176.870 -0.056 0.000 0.996 79 L CA -0.353 54.344 54.840 -0.238 0.000 0.825 79 L CB 1.413 43.469 42.059 -0.004 0.000 1.243 79 L HN 0.530 nan 8.230 nan 0.000 0.412 80 K N 3.452 123.829 120.400 -0.038 0.000 2.579 80 K HA 0.714 5.048 4.320 0.023 0.000 0.250 80 K C -1.268 175.288 176.600 -0.073 0.000 0.952 80 K CA -0.271 56.005 56.287 -0.018 0.000 0.857 80 K CB 1.139 33.655 32.500 0.027 0.000 1.123 80 K HN 0.807 nan 8.250 nan 0.000 0.433 81 T N -0.266 114.252 114.554 -0.059 0.000 2.896 81 T HA 0.682 5.045 4.350 0.023 0.000 0.297 81 T C 0.328 174.974 174.700 -0.090 0.000 1.108 81 T CA -0.817 61.226 62.100 -0.095 0.000 1.004 81 T CB 1.075 69.904 68.868 -0.064 0.000 1.159 81 T HN 0.776 nan 8.240 nan 0.000 0.499 82 C N -0.305 118.926 119.300 -0.115 0.000 4.108 82 C HA 1.039 5.513 4.460 0.023 0.000 0.310 82 C C 1.684 176.595 174.990 -0.133 0.000 4.671 82 C CA 0.147 59.103 59.018 -0.104 0.000 1.621 82 C CB 0.322 28.000 27.740 -0.102 0.000 5.418 82 C HN 1.927 nan 8.230 nan 0.000 0.531 83 G N 1.079 109.788 108.800 -0.152 0.000 2.611 83 G HA2 -0.214 3.760 3.960 0.023 0.000 0.301 83 G HA3 -0.214 3.760 3.960 0.023 0.000 0.301 83 G C 0.610 175.401 174.900 -0.182 0.000 1.233 83 G CA 2.141 47.142 45.100 -0.165 0.000 0.993 83 G HN 2.251 nan 8.290 nan 0.000 0.553 84 T N -1.168 113.301 114.554 -0.142 0.000 3.145 84 T HA 0.465 4.828 4.350 0.023 0.000 0.255 84 T C 1.130 175.773 174.700 -0.095 0.000 1.039 84 T CA 1.167 63.190 62.100 -0.129 0.000 0.928 84 T CB -0.551 68.263 68.868 -0.090 0.000 1.029 84 T HN 1.712 nan 8.240 nan 0.000 0.554 85 T N 1.496 115.991 114.554 -0.098 0.000 2.946 85 T HA 0.284 4.648 4.350 0.023 0.000 0.311 85 T C 0.358 175.025 174.700 -0.054 0.000 1.063 85 T CA -0.459 61.601 62.100 -0.066 0.000 1.139 85 T CB 0.204 69.031 68.868 -0.068 0.000 0.994 85 T HN 0.363 nan 8.240 nan 0.000 0.547 86 L N 3.965 125.195 121.223 0.013 0.000 2.657 86 L HA 0.295 4.648 4.340 0.023 0.000 0.239 86 L C 1.799 178.747 176.870 0.131 0.000 1.215 86 L CA -0.490 54.417 54.840 0.112 0.000 1.161 86 L CB -0.175 41.911 42.059 0.045 0.000 1.436 86 L HN 0.745 nan 8.230 nan 0.000 0.414 87 L N 1.110 122.394 121.223 0.102 0.000 2.010 87 L HA -0.282 4.072 4.340 0.023 0.000 0.219 87 L C 2.222 179.166 176.870 0.124 0.000 1.077 87 L CA 2.006 56.909 54.840 0.105 0.000 0.773 87 L CB -0.061 42.035 42.059 0.062 0.000 0.892 87 L HN 0.522 nan 8.230 nan 0.000 0.436 88 L N -0.421 120.863 121.223 0.101 0.000 2.349 88 L HA -0.210 4.144 4.340 0.023 0.000 0.220 88 L C 2.485 179.311 176.870 -0.074 0.000 1.130 88 L CA 0.672 55.426 54.840 -0.144 0.000 0.791 88 L CB -0.661 41.023 42.059 -0.627 0.000 0.918 88 L HN 0.292 nan 8.230 nan 0.000 0.444 89 K N 0.212 120.572 120.400 -0.067 0.000 2.280 89 K HA -0.087 4.247 4.320 0.023 0.000 0.202 89 K C 2.083 178.731 176.600 0.081 0.000 1.047 89 K CA 1.260 57.567 56.287 0.034 0.000 0.942 89 K CB -0.217 32.295 32.500 0.020 0.000 0.739 89 K HN 0.307 nan 8.250 nan 0.000 0.457 90 A N 1.112 123.983 122.820 0.085 0.000 2.016 90 A HA -0.083 4.250 4.320 0.023 0.000 0.217 90 A C 2.098 179.732 177.584 0.084 0.000 1.162 90 A CA 0.548 52.640 52.037 0.092 0.000 0.662 90 A CB -0.322 18.760 19.000 0.136 0.000 0.812 90 A HN 0.183 nan 8.150 nan 0.000 0.450 91 L N 0.236 121.537 121.223 0.131 0.000 1.956 91 L HA -0.187 4.166 4.340 0.023 0.000 0.216 91 L C 2.407 179.314 176.870 0.062 0.000 1.073 91 L CA 2.386 57.314 54.840 0.147 0.000 0.762 91 L CB -0.924 41.272 42.059 0.228 0.000 0.889 91 L HN 0.168 nan 8.230 nan 0.000 0.433 92 V N 0.197 120.128 119.914 0.029 0.000 2.282 92 V HA -0.260 3.874 4.120 0.023 0.000 0.249 92 V C 0.038 176.124 176.094 -0.014 0.000 1.057 92 V CA 2.555 64.838 62.300 -0.029 0.000 1.032 92 V CB -1.819 29.971 31.823 -0.055 0.000 0.645 92 V HN 0.390 nan 8.190 nan 0.000 0.447 93 P HA -0.141 nan 4.420 nan 0.000 0.217 93 P C 1.879 179.162 177.300 -0.027 0.000 1.150 93 P CA 1.103 64.201 63.100 -0.003 0.000 0.832 93 P CB -0.083 31.622 31.700 0.007 0.000 0.787 94 L N -0.552 120.631 121.223 -0.067 0.000 1.989 94 L HA -0.169 4.185 4.340 0.023 0.000 0.211 94 L C 2.071 178.894 176.870 -0.077 0.000 1.071 94 L CA 1.922 56.661 54.840 -0.168 0.000 0.749 94 L CB -1.445 40.426 42.059 -0.312 0.000 0.890 94 L HN -0.122 nan 8.230 nan 0.000 0.431 95 L N -0.669 120.544 121.223 -0.016 0.000 2.187 95 L HA -0.225 4.129 4.340 0.023 0.000 0.213 95 L C 2.626 179.520 176.870 0.040 0.000 1.100 95 L CA 1.535 56.395 54.840 0.033 0.000 0.765 95 L CB -0.647 41.432 42.059 0.033 0.000 0.904 95 L HN 0.359 nan 8.230 nan 0.000 0.437 96 K N 0.384 120.798 120.400 0.022 0.000 2.098 96 K HA -0.038 4.296 4.320 0.023 0.000 0.203 96 K C 2.152 178.795 176.600 0.071 0.000 1.051 96 K CA 0.629 56.936 56.287 0.033 0.000 0.957 96 K CB 0.113 32.624 32.500 0.019 0.000 0.738 96 K HN 0.188 nan 8.250 nan 0.000 0.447 97 L N 0.306 121.578 121.223 0.082 0.000 2.093 97 L HA -0.122 4.231 4.340 0.023 0.000 0.208 97 L C 2.492 179.472 176.870 0.184 0.000 1.085 97 L CA 1.157 56.099 54.840 0.169 0.000 0.755 97 L CB -0.476 41.619 42.059 0.061 0.000 0.904 97 L HN 0.224 nan 8.230 nan 0.000 0.435 98 A N -0.073 122.819 122.820 0.120 0.000 1.972 98 A HA -0.221 4.113 4.320 0.023 0.000 0.219 98 A C 2.430 180.101 177.584 0.144 0.000 1.169 98 A CA 1.640 53.785 52.037 0.180 0.000 0.635 98 A CB -0.464 18.682 19.000 0.243 0.000 0.810 98 A HN 0.347 nan 8.150 nan 0.000 0.446 99 R N -0.490 120.076 120.500 0.111 0.000 2.055 99 R HA -0.090 4.264 4.340 0.023 0.000 0.226 99 R C 1.425 177.726 176.300 0.002 0.000 1.135 99 R CA 1.456 57.594 56.100 0.063 0.000 0.959 99 R CB -0.224 30.108 30.300 0.053 0.000 0.854 99 R HN 0.392 nan 8.270 nan 0.000 0.431 100 D N -0.532 119.868 120.400 -0.000 0.000 2.117 100 D HA -0.168 4.486 4.640 0.023 0.000 0.197 100 D C 1.663 177.825 176.300 -0.229 0.000 0.987 100 D CA 1.484 55.414 54.000 -0.117 0.000 0.829 100 D CB -0.225 40.489 40.800 -0.143 0.000 0.961 100 D HN 0.305 nan 8.370 nan 0.000 0.460 101 Y N 0.772 121.044 120.300 -0.048 0.000 2.205 101 Y HA 0.032 4.596 4.550 0.023 0.000 0.292 101 Y C 2.675 178.506 175.900 -0.116 0.000 1.119 101 Y CA 0.903 58.967 58.100 -0.061 0.000 1.117 101 Y CB -0.132 38.305 38.460 -0.038 0.000 1.037 101 Y HN -0.159 nan 8.280 nan 0.000 0.510 102 S N -1.221 114.473 115.700 -0.010 0.000 2.501 102 S HA 0.151 4.635 4.470 0.023 0.000 0.220 102 S C 1.621 175.925 174.600 -0.493 0.000 0.997 102 S CA 0.725 58.738 58.200 -0.313 0.000 0.919 102 S CB -0.170 62.746 63.200 -0.474 0.000 0.778 102 S HN 0.708 nan 8.310 nan 0.000 0.523 103 G N 1.297 109.944 108.800 -0.255 0.000 2.143 103 G HA2 -0.269 3.705 3.960 0.023 0.000 0.248 103 G HA3 -0.269 3.705 3.960 0.023 0.000 0.248 103 G C -0.030 174.819 174.900 -0.085 0.000 0.991 103 G CA -0.359 44.639 45.100 -0.170 0.000 0.689 103 G HN 0.526 nan 8.290 nan 0.000 0.522 104 F N 1.654 121.632 119.950 0.047 0.000 2.444 104 F HA 0.310 4.851 4.527 0.023 0.000 0.360 104 F C 1.459 177.285 175.800 0.043 0.000 1.106 104 F CA -0.296 57.734 58.000 0.050 0.000 1.170 104 F CB 0.896 39.933 39.000 0.062 0.000 1.113 104 F HN 0.243 nan 8.300 nan 0.000 0.521 105 D N 0.371 120.912 120.400 0.235 0.000 2.369 105 D HA 0.074 4.728 4.640 0.023 0.000 0.211 105 D C -0.026 176.343 176.300 0.115 0.000 1.077 105 D CA 0.177 54.259 54.000 0.137 0.000 0.842 105 D CB 0.583 41.438 40.800 0.092 0.000 0.947 105 D HN 0.256 nan 8.370 nan 0.000 0.509 106 S N -0.200 115.574 115.700 0.123 0.000 2.564 106 S HA 0.525 5.009 4.470 0.023 0.000 0.274 106 S C -0.484 174.149 174.600 0.055 0.000 1.124 106 S CA -0.748 57.502 58.200 0.082 0.000 0.869 106 S CB 2.240 65.480 63.200 0.066 0.000 1.105 106 S HN 0.085 nan 8.310 nan 0.000 0.472 107 I N 2.102 122.706 120.570 0.056 0.000 2.359 107 I HA 0.306 4.489 4.170 0.023 0.000 0.294 107 I C 1.330 177.456 176.117 0.016 0.000 0.987 107 I CA -0.253 61.072 61.300 0.041 0.000 1.225 107 I CB 1.595 39.636 38.000 0.069 0.000 1.366 107 I HN 0.768 nan 8.210 nan 0.000 0.466 108 Q N 3.475 123.279 119.800 0.007 0.000 2.107 108 Q HA 0.095 4.448 4.340 0.023 0.000 0.195 108 Q C -0.089 175.934 176.000 0.038 0.000 0.964 108 Q CA 0.869 56.687 55.803 0.025 0.000 0.833 108 Q CB 0.590 29.345 28.738 0.028 0.000 0.910 108 Q HN 0.732 nan 8.270 nan 0.000 0.465 109 S N -0.561 115.165 115.700 0.044 0.000 2.541 109 S HA 0.544 5.028 4.470 0.023 0.000 0.280 109 S C -1.732 172.812 174.600 -0.093 0.000 1.112 109 S CA -0.665 57.515 58.200 -0.033 0.000 0.925 109 S CB 1.697 65.013 63.200 0.193 0.000 1.067 109 S HN 0.330 nan 8.310 nan 0.000 0.479 110 F N 2.758 122.359 119.950 -0.582 0.000 2.561 110 F HA 0.767 5.308 4.527 0.023 0.000 0.313 110 F C -2.188 173.192 175.800 -0.701 0.000 1.126 110 F CA -0.835 56.896 58.000 -0.448 0.000 0.918 110 F CB 0.885 39.611 39.000 -0.457 0.000 1.199 110 F HN 0.535 nan 8.300 nan 0.000 0.444 111 F N 6.751 126.258 119.950 -0.737 0.000 2.585 111 F HA 0.356 4.896 4.527 0.023 0.000 0.319 111 F C -1.574 173.901 175.800 -0.541 0.000 1.165 111 F CA -0.978 56.724 58.000 -0.496 0.000 0.949 111 F CB 1.497 40.213 39.000 -0.475 0.000 1.218 111 F HN 0.419 nan 8.300 nan 0.000 0.453 112 Y N 3.068 123.260 120.300 -0.181 0.000 2.376 112 Y HA 0.758 5.321 4.550 0.022 0.000 0.340 112 Y C -0.668 175.224 175.900 -0.014 0.000 0.965 112 Y CA -0.977 57.078 58.100 -0.075 0.000 1.078 112 Y CB 1.775 40.295 38.460 0.101 0.000 1.193 112 Y HN 0.637 nan 8.280 nan 0.000 0.452 113 S N 5.953 121.087 115.700 -0.944 0.000 2.565 113 S HA 0.942 5.425 4.470 0.023 0.000 0.269 113 S C -1.424 172.688 174.600 -0.814 0.000 1.153 113 S CA -1.153 56.499 58.200 -0.914 0.000 0.835 113 S CB 2.655 65.454 63.200 -0.668 0.000 1.122 113 S HN 1.100 nan 8.310 nan 0.000 0.462 114 R N 0.160 120.174 120.500 -0.810 0.000 2.709 114 R HA 0.557 4.910 4.340 0.023 0.000 0.270 114 R C -1.579 174.497 176.300 -0.374 0.000 1.038 114 R CA -1.116 54.714 56.100 -0.450 0.000 0.872 114 R CB 1.045 31.076 30.300 -0.449 0.000 1.259 114 R HN 0.737 nan 8.270 nan 0.000 0.473 115 K N 1.057 121.418 120.400 -0.064 0.000 2.102 115 K HA 0.163 4.496 4.320 0.023 0.000 0.244 115 K C -0.479 176.059 176.600 -0.103 0.000 1.021 115 K CA -0.439 55.889 56.287 0.067 0.000 0.913 115 K CB 0.566 33.201 32.500 0.226 0.000 1.062 115 K HN 0.791 nan 8.250 nan 0.000 0.485 116 N N 0.417 119.112 118.700 -0.008 0.000 2.454 116 N HA -0.008 4.746 4.740 0.023 0.000 0.254 116 N C -0.812 174.704 175.510 0.009 0.000 1.228 116 N CA -0.215 52.864 53.050 0.048 0.000 0.900 116 N CB 0.265 38.821 38.487 0.116 0.000 1.089 116 N HN 0.230 nan 8.380 nan 0.000 0.449 117 F N 0.870 120.869 119.950 0.083 0.000 2.418 117 F HA 0.112 4.652 4.527 0.023 0.000 0.341 117 F C 1.758 177.561 175.800 0.005 0.000 1.120 117 F CA -0.884 57.121 58.000 0.009 0.000 1.232 117 F CB 1.102 40.101 39.000 -0.001 0.000 1.175 117 F HN 0.586 nan 8.300 nan 0.000 0.569 118 M N 1.720 121.436 119.600 0.193 0.000 2.193 118 M HA 0.012 4.505 4.480 0.023 0.000 0.265 118 M C -0.040 176.271 176.300 0.018 0.000 1.071 118 M CA 1.819 57.164 55.300 0.075 0.000 1.140 118 M CB 0.219 32.828 32.600 0.015 0.000 1.369 118 M HN 0.376 nan 8.290 nan 0.000 0.423 119 K N 0.024 120.385 120.400 -0.066 0.000 2.687 119 K HA 0.264 4.597 4.320 0.023 0.000 0.197 119 K C -2.380 174.176 176.600 -0.073 0.000 1.049 119 K CA -1.470 54.752 56.287 -0.109 0.000 1.030 119 K CB 1.266 33.527 32.500 -0.398 0.000 1.261 119 K HN -0.019 nan 8.250 nan 0.000 0.565 120 P HA -0.251 nan 4.420 nan 0.000 0.216 120 P C 1.346 178.653 177.300 0.012 0.000 1.150 120 P CA 1.399 64.525 63.100 0.043 0.000 0.843 120 P CB 0.241 32.034 31.700 0.156 0.000 0.787 121 S N -2.218 113.524 115.700 0.070 0.000 2.469 121 S HA -0.193 4.290 4.470 0.023 0.000 0.238 121 S C 1.577 176.188 174.600 0.018 0.000 0.998 121 S CA 1.119 59.350 58.200 0.052 0.000 0.957 121 S CB -1.389 61.844 63.200 0.054 0.000 0.764 121 S HN 0.261 nan 8.310 nan 0.000 0.514 122 H N 1.127 120.122 119.070 -0.126 0.000 2.535 122 H HA 0.310 4.879 4.556 0.022 0.000 0.273 122 H C 1.028 176.253 175.328 -0.172 0.000 0.983 122 H CA 0.627 56.588 56.048 -0.146 0.000 1.238 122 H CB -0.029 29.623 29.762 -0.183 0.000 1.412 122 H HN 0.408 nan 8.280 nan 0.000 0.562 123 Q N 0.208 119.948 119.800 -0.099 0.000 2.368 123 Q HA 0.385 4.739 4.340 0.023 0.000 0.237 123 Q C 0.606 176.576 176.000 -0.050 0.000 0.987 123 Q CA -0.007 55.705 55.803 -0.152 0.000 0.896 123 Q CB 1.415 29.991 28.738 -0.270 0.000 1.241 123 Q HN 0.420 nan 8.270 nan 0.000 0.485 124 G N -0.097 108.694 108.800 -0.015 0.000 2.537 124 G HA2 0.333 4.306 3.960 0.023 0.000 0.308 124 G HA3 0.333 4.306 3.960 0.023 0.000 0.308 124 G C -1.432 173.492 174.900 0.041 0.000 1.237 124 G CA -0.622 44.493 45.100 0.025 0.000 0.968 124 G HN 0.501 nan 8.290 nan 0.000 0.481 125 Y N 1.956 122.213 120.300 -0.073 0.000 2.904 125 Y HA 0.182 4.746 4.550 0.022 0.000 0.336 125 Y C -1.233 174.502 175.900 -0.276 0.000 1.263 125 Y CA -0.538 57.476 58.100 -0.143 0.000 1.547 125 Y CB 1.153 39.554 38.460 -0.098 0.000 1.272 125 Y HN 0.291 nan 8.280 nan 0.000 0.596 126 P HA 0.101 nan 4.420 nan 0.000 0.248 126 P C -0.603 176.168 177.300 -0.881 0.000 1.708 126 P CA 0.396 62.576 63.100 -1.534 0.000 1.062 126 P CB 0.139 30.625 31.700 -2.023 0.000 1.562 127 H N -0.203 118.709 119.070 -0.262 0.000 2.507 127 H HA 0.299 4.869 4.556 0.023 0.000 0.294 127 H C 1.384 176.772 175.328 0.099 0.000 1.064 127 H CA -0.134 55.900 56.048 -0.022 0.000 1.138 127 H CB 0.280 30.076 29.762 0.057 0.000 1.515 127 H HN 0.199 nan 8.280 nan 0.000 0.547 128 R N 1.071 121.633 120.500 0.104 0.000 2.189 128 R HA -0.049 4.304 4.340 0.023 0.000 0.218 128 R C -0.079 176.316 176.300 0.159 0.000 1.074 128 R CA 0.894 57.066 56.100 0.119 0.000 0.991 128 R CB 0.168 30.515 30.300 0.079 0.000 0.883 128 R HN 0.481 nan 8.270 nan 0.000 0.457 129 N N -3.606 115.174 118.700 0.132 0.000 3.127 129 N HA -0.039 4.715 4.740 0.023 0.000 0.239 129 N C -0.369 175.176 175.510 0.058 0.000 1.407 129 N CA -0.722 52.383 53.050 0.091 0.000 0.891 129 N CB -0.085 38.439 38.487 0.061 0.000 1.447 129 N HN -0.271 nan 8.380 nan 0.000 0.507 130 F N 0.528 120.318 119.950 -0.268 0.000 2.234 130 F HA 0.019 4.560 4.527 0.023 0.000 0.299 130 F C 1.998 177.719 175.800 -0.131 0.000 1.087 130 F CA 1.523 59.336 58.000 -0.311 0.000 1.340 130 F CB -0.185 38.397 39.000 -0.696 0.000 1.031 130 F HN 0.496 nan 8.300 nan 0.000 0.500 131 Q N 0.133 119.872 119.800 -0.102 0.000 2.124 131 Q HA -0.237 4.117 4.340 0.023 0.000 0.202 131 Q C 2.232 178.154 176.000 -0.129 0.000 0.977 131 Q CA 1.717 57.439 55.803 -0.134 0.000 0.850 131 Q CB -0.620 28.093 28.738 -0.041 0.000 0.901 131 Q HN 0.603 nan 8.270 nan 0.000 0.429 132 E N 0.920 121.071 120.200 -0.082 0.000 2.072 132 E HA -0.183 4.181 4.350 0.023 0.000 0.191 132 E C 1.532 178.029 176.600 -0.170 0.000 0.985 132 E CA 1.012 57.369 56.400 -0.072 0.000 0.801 132 E CB 0.189 29.865 29.700 -0.041 0.000 0.750 132 E HN 0.407 nan 8.360 nan 0.000 0.452 133 E N 0.226 120.295 120.200 -0.218 0.000 2.107 133 E HA -0.133 4.231 4.350 0.023 0.000 0.191 133 E C 2.147 178.571 176.600 -0.293 0.000 0.982 133 E CA 0.905 57.137 56.400 -0.281 0.000 0.809 133 E CB -0.000 29.645 29.700 -0.092 0.000 0.756 133 E HN 0.365 nan 8.360 nan 0.000 0.459 134 I N 1.321 121.669 120.570 -0.370 0.000 2.179 134 I HA -0.271 3.912 4.170 0.023 0.000 0.242 134 I C 2.250 178.306 176.117 -0.102 0.000 1.088 134 I CA 1.322 62.473 61.300 -0.249 0.000 1.357 134 I CB -0.205 37.599 38.000 -0.327 0.000 1.051 134 I HN 0.102 nan 8.210 nan 0.000 0.409 135 E N 0.234 120.378 120.200 -0.094 0.000 2.110 135 E HA -0.256 4.107 4.350 0.023 0.000 0.193 135 E C 2.060 178.636 176.600 -0.040 0.000 0.988 135 E CA 1.328 57.702 56.400 -0.043 0.000 0.804 135 E CB -0.149 29.544 29.700 -0.013 0.000 0.745 135 E HN 0.427 nan 8.360 nan 0.000 0.458 136 F N 1.037 120.856 119.950 -0.220 0.000 2.146 136 F HA -0.143 4.398 4.527 0.024 0.000 0.298 136 F C 1.872 177.501 175.800 -0.285 0.000 1.096 136 F CA 1.157 59.006 58.000 -0.252 0.000 1.275 136 F CB 0.065 38.822 39.000 -0.405 0.000 1.008 136 F HN -0.084 nan 8.300 nan 0.000 0.480 137 L N 0.000 121.131 121.223 -0.154 0.000 2.156 137 L HA -0.177 4.176 4.340 0.023 0.000 0.208 137 L C 2.014 178.771 176.870 -0.190 0.000 1.095 137 L CA 0.733 55.384 54.840 -0.314 0.000 0.770 137 L CB -0.744 40.835 42.059 -0.799 0.000 0.914 137 L HN 0.105 nan 8.230 nan 0.000 0.439 138 N N 0.393 119.052 118.700 -0.067 0.000 2.289 138 N HA -0.130 4.623 4.740 0.023 0.000 0.184 138 N C 1.835 177.282 175.510 -0.105 0.000 1.016 138 N CA 1.316 54.376 53.050 0.016 0.000 0.872 138 N CB -0.157 38.346 38.487 0.026 0.000 0.973 138 N HN 0.304 nan 8.380 nan 0.000 0.433 139 A N 0.702 123.394 122.820 -0.213 0.000 1.930 139 A HA -0.030 4.304 4.320 0.023 0.000 0.217 139 A C 2.260 179.644 177.584 -0.333 0.000 1.175 139 A CA 0.812 52.692 52.037 -0.262 0.000 0.627 139 A CB -0.390 18.408 19.000 -0.338 0.000 0.815 139 A HN 0.197 nan 8.150 nan 0.000 0.443 140 I N -2.040 118.241 120.570 -0.482 0.000 2.235 140 I HA -0.015 4.168 4.170 0.023 0.000 0.241 140 I C 0.222 175.932 176.117 -0.679 0.000 1.085 140 I CA 0.502 61.382 61.300 -0.700 0.000 1.378 140 I CB -0.166 37.179 38.000 -1.092 0.000 1.076 140 I HN 0.191 nan 8.210 nan 0.000 0.415 141 F N 1.368 121.205 119.950 -0.188 0.000 2.422 141 F HA 0.306 4.847 4.527 0.022 0.000 0.333 141 F C -1.440 174.315 175.800 -0.075 0.000 1.095 141 F CA -1.956 55.963 58.000 -0.135 0.000 1.038 141 F CB 0.410 39.318 39.000 -0.153 0.000 1.156 141 F HN -0.152 nan 8.300 nan 0.000 0.483 142 P HA -0.022 nan 4.420 nan 0.000 0.239 142 P C -0.160 177.166 177.300 0.043 0.000 1.188 142 P CA 0.731 63.862 63.100 0.052 0.000 0.794 142 P CB 0.268 31.984 31.700 0.027 0.000 0.937 143 N N 0.150 118.882 118.700 0.053 0.000 2.535 143 N HA 0.165 4.919 4.740 0.023 0.000 0.294 143 N C 0.461 175.934 175.510 -0.062 0.000 1.408 143 N CA -0.483 52.564 53.050 -0.005 0.000 0.927 143 N CB -0.321 38.159 38.487 -0.011 0.000 1.276 143 N HN -0.147 nan 8.380 nan 0.000 0.505 144 G N -0.280 108.487 108.800 -0.055 0.000 2.467 144 G HA2 0.557 4.530 3.960 0.023 0.000 0.257 144 G HA3 0.557 4.530 3.960 0.023 0.000 0.257 144 G C -0.794 173.817 174.900 -0.482 0.000 1.227 144 G CA -0.415 44.489 45.100 -0.325 0.000 0.835 144 G HN 0.494 nan 8.290 nan 0.000 0.556 145 A N 0.604 122.988 122.820 -0.727 0.000 2.414 145 A HA 0.790 5.123 4.320 0.023 0.000 0.286 145 A C -0.017 177.142 177.584 -0.709 0.000 1.073 145 A CA -0.018 51.691 52.037 -0.546 0.000 0.727 145 A CB 1.210 20.082 19.000 -0.213 0.000 1.215 145 A HN 1.753 nan 8.150 nan 0.000 0.430 146 A N 1.936 124.359 122.820 -0.661 0.000 2.312 146 A HA 0.904 5.238 4.320 0.023 0.000 0.328 146 A C -1.057 176.246 177.584 -0.469 0.000 1.158 146 A CA -0.316 51.532 52.037 -0.315 0.000 0.821 146 A CB 0.555 19.491 19.000 -0.107 0.000 1.170 146 A HN 0.867 nan 8.150 nan 0.000 0.490 147 Y N -0.883 119.561 120.300 0.240 0.000 2.615 147 Y HA 0.586 5.149 4.550 0.022 0.000 0.341 147 Y C -0.192 175.762 175.900 0.090 0.000 1.089 147 Y CA -0.718 57.474 58.100 0.152 0.000 1.049 147 Y CB 2.221 40.744 38.460 0.105 0.000 1.296 147 Y HN 0.811 nan 8.280 nan 0.000 0.470 148 C N 4.479 123.900 119.300 0.201 0.000 2.442 148 C HA 0.706 5.179 4.460 0.023 0.000 0.335 148 C C -1.365 173.560 174.990 -0.108 0.000 1.134 148 C CA -0.852 58.129 59.018 -0.061 0.000 1.344 148 C CB -0.866 26.872 27.740 -0.004 0.000 1.956 148 C HN 0.658 nan 8.230 nan 0.000 0.438 149 M N 5.002 124.455 119.600 -0.246 0.000 2.367 149 M HA 0.674 5.167 4.480 0.023 0.000 0.339 149 M C 0.888 176.728 176.300 -0.765 0.000 1.177 149 M CA 0.757 55.793 55.300 -0.440 0.000 1.068 149 M CB 0.536 32.831 32.600 -0.508 0.000 1.602 149 M HN 1.236 nan 8.290 nan 0.000 0.457 150 G N 2.955 111.393 108.800 -0.603 0.000 2.475 150 G HA2 -0.141 3.832 3.960 0.023 0.000 0.223 150 G HA3 -0.141 3.832 3.960 0.023 0.000 0.223 150 G C -0.727 174.121 174.900 -0.087 0.000 1.201 150 G CA -0.859 44.084 45.100 -0.262 0.000 0.962 150 G HN 0.650 nan 8.290 nan 0.000 0.586 151 R N 0.248 120.732 120.500 -0.027 0.000 2.265 151 R HA 0.514 4.867 4.340 0.023 0.000 0.328 151 R C 1.821 178.108 176.300 -0.021 0.000 0.969 151 R CA -0.554 55.541 56.100 -0.009 0.000 0.832 151 R CB 0.963 31.276 30.300 0.022 0.000 1.139 151 R HN 0.578 nan 8.270 nan 0.000 0.457 152 M N 1.562 121.154 119.600 -0.013 0.000 2.151 152 M HA -0.289 4.205 4.480 0.023 0.000 0.256 152 M C 0.941 177.266 176.300 0.040 0.000 1.072 152 M CA 2.061 57.367 55.300 0.010 0.000 1.090 152 M CB -0.147 32.472 32.600 0.033 0.000 1.294 152 M HN 0.485 nan 8.290 nan 0.000 0.415 153 N N -0.216 118.510 118.700 0.045 0.000 2.461 153 N HA 0.038 4.792 4.740 0.023 0.000 0.188 153 N C 0.542 176.090 175.510 0.062 0.000 1.134 153 N CA 0.189 53.275 53.050 0.060 0.000 0.878 153 N CB 0.266 38.789 38.487 0.060 0.000 0.972 153 N HN 0.189 nan 8.380 nan 0.000 0.456 154 S N -0.264 115.466 115.700 0.051 0.000 3.362 154 S HA 0.247 4.731 4.470 0.023 0.000 0.235 154 S C -1.088 173.547 174.600 0.058 0.000 1.026 154 S CA -0.545 57.688 58.200 0.054 0.000 1.257 154 S CB 0.182 63.410 63.200 0.046 0.000 1.187 154 S HN -0.050 nan 8.310 nan 0.000 0.660 155 D N 0.795 121.237 120.400 0.070 0.000 2.316 155 D HA 0.445 5.099 4.640 0.023 0.000 0.245 155 D C -0.262 176.086 176.300 0.079 0.000 1.171 155 D CA 0.023 54.080 54.000 0.094 0.000 0.856 155 D CB 0.323 41.200 40.800 0.128 0.000 1.090 155 D HN 0.663 nan 8.370 nan 0.000 0.476 156 C N 1.325 120.619 119.300 -0.011 0.000 3.213 156 C HA 0.828 5.301 4.460 0.023 0.000 0.319 156 C C -1.512 173.361 174.990 -0.195 0.000 1.386 156 C CA -1.262 57.645 59.018 -0.186 0.000 1.494 156 C CB 0.555 28.055 27.740 -0.401 0.000 1.905 156 C HN 0.751 nan 8.230 nan 0.000 0.456 157 W N 1.138 122.062 121.300 -0.627 0.000 2.830 157 W HA 0.671 5.344 4.660 0.021 0.000 0.335 157 W C -1.951 174.193 176.519 -0.625 0.000 1.043 157 W CA -0.612 56.454 57.345 -0.465 0.000 1.239 157 W CB 1.056 30.450 29.460 -0.109 0.000 1.378 157 W HN 0.778 nan 8.180 nan 0.000 0.456 158 Y N 6.474 126.237 120.300 -0.896 0.000 2.323 158 Y HA 0.630 5.193 4.550 0.022 0.000 0.331 158 Y C -0.207 174.908 175.900 -1.308 0.000 1.092 158 Y CA -0.993 56.400 58.100 -1.179 0.000 1.150 158 Y CB 1.393 38.748 38.460 -1.842 0.000 1.200 158 Y HN 0.314 nan 8.280 nan 0.000 0.472 159 L N 4.298 125.160 121.223 -0.601 0.000 2.436 159 L HA 0.521 4.875 4.340 0.023 0.000 0.268 159 L C -2.090 174.933 176.870 0.254 0.000 0.974 159 L CA -1.068 53.557 54.840 -0.359 0.000 0.826 159 L CB 1.567 43.343 42.059 -0.471 0.000 1.291 159 L HN 0.642 nan 8.230 nan 0.000 0.406 160 Y N 3.674 124.107 120.300 0.222 0.000 2.331 160 Y HA 0.698 5.261 4.550 0.023 0.000 0.334 160 Y C -0.588 175.437 175.900 0.208 0.000 0.960 160 Y CA -0.164 58.112 58.100 0.294 0.000 1.130 160 Y CB 1.725 40.431 38.460 0.409 0.000 1.164 160 Y HN 0.786 nan 8.280 nan 0.000 0.458 161 T N 5.874 120.459 114.554 0.052 0.000 2.865 161 T HA 0.551 4.915 4.350 0.023 0.000 0.294 161 T C -1.554 173.071 174.700 -0.125 0.000 1.119 161 T CA -0.727 61.381 62.100 0.014 0.000 1.007 161 T CB 0.942 69.717 68.868 -0.156 0.000 1.225 161 T HN 0.599 nan 8.240 nan 0.000 0.515 162 L N 3.069 124.206 121.223 -0.143 0.000 2.275 162 L HA 0.487 4.841 4.340 0.023 0.000 0.288 162 L C 0.160 176.981 176.870 -0.082 0.000 1.046 162 L CA -0.828 53.911 54.840 -0.168 0.000 0.805 162 L CB 1.311 43.213 42.059 -0.262 0.000 1.193 162 L HN 0.703 nan 8.230 nan 0.000 0.426 172 Q N 1.199 121.018 119.800 0.032 0.000 2.222 172 Q HA 0.585 4.939 4.340 0.023 0.000 0.252 172 Q C -2.895 173.124 176.000 0.033 0.000 0.926 172 Q CA -2.029 53.796 55.803 0.037 0.000 0.899 172 Q CB -0.028 28.742 28.738 0.052 0.000 1.250 172 Q HN 0.367 nan 8.270 nan 0.000 0.441 173 P HA 0.176 nan 4.420 nan 0.000 0.266 173 P C -1.076 176.264 177.300 0.066 0.000 1.195 173 P CA 0.413 63.534 63.100 0.035 0.000 0.768 173 P CB 0.487 32.209 31.700 0.037 0.000 0.838 174 D N 0.991 121.441 120.400 0.083 0.000 2.717 174 D HA 0.380 5.034 4.640 0.023 0.000 0.223 174 D C -1.698 174.729 176.300 0.212 0.000 1.240 174 D CA -0.315 53.779 54.000 0.156 0.000 0.801 174 D CB 1.179 42.114 40.800 0.226 0.000 1.556 174 D HN 0.260 nan 8.370 nan 0.000 0.462 175 Q N 0.976 120.892 119.800 0.192 0.000 2.472 175 Q HA 0.599 4.952 4.340 0.023 0.000 0.281 175 Q C -1.656 174.390 176.000 0.077 0.000 0.997 175 Q CA -0.720 55.190 55.803 0.179 0.000 0.828 175 Q CB 1.376 30.217 28.738 0.173 0.000 1.443 175 Q HN 0.327 nan 8.270 nan 0.000 0.390 176 T N 2.049 116.627 114.554 0.041 0.000 3.011 176 T HA 0.503 4.866 4.350 0.023 0.000 0.303 176 T C -1.210 173.437 174.700 -0.088 0.000 0.997 176 T CA -0.530 61.546 62.100 -0.041 0.000 1.007 176 T CB 1.113 69.948 68.868 -0.054 0.000 1.017 176 T HN 0.559 nan 8.240 nan 0.000 0.443 177 L N 2.801 123.904 121.223 -0.200 0.000 2.329 177 L HA 0.746 5.100 4.340 0.023 0.000 0.279 177 L C -0.573 176.230 176.870 -0.112 0.000 1.014 177 L CA -0.101 54.593 54.840 -0.243 0.000 0.814 177 L CB 1.357 43.182 42.059 -0.389 0.000 1.257 177 L HN 0.599 nan 8.230 nan 0.000 0.424 178 E N 5.068 125.223 120.200 -0.075 0.000 2.293 178 E HA 0.552 4.916 4.350 0.023 0.000 0.270 178 E C -1.449 175.160 176.600 0.015 0.000 0.879 178 E CA -0.584 55.817 56.400 0.001 0.000 0.756 178 E CB 2.600 32.318 29.700 0.029 0.000 1.208 178 E HN 0.549 nan 8.360 nan 0.000 0.428 179 I N 3.717 124.340 120.570 0.088 0.000 2.468 179 I HA 0.267 4.451 4.170 0.023 0.000 0.284 179 I C -0.898 175.227 176.117 0.015 0.000 1.038 179 I CA -0.486 60.835 61.300 0.036 0.000 1.083 179 I CB 1.157 39.127 38.000 -0.049 0.000 1.223 179 I HN 0.257 nan 8.210 nan 0.000 0.443 180 L N 6.810 128.069 121.223 0.059 0.000 2.295 180 L HA 0.577 4.931 4.340 0.023 0.000 0.281 180 L C -0.359 176.531 176.870 0.033 0.000 1.018 180 L CA -0.336 54.522 54.840 0.030 0.000 0.841 180 L CB 0.903 43.104 42.059 0.236 0.000 1.218 180 L HN 0.546 nan 8.230 nan 0.000 0.424 181 M N 1.818 121.303 119.600 -0.192 0.000 2.478 181 M HA 0.567 5.060 4.480 0.023 0.000 0.327 181 M C -0.179 176.097 176.300 -0.040 0.000 1.187 181 M CA -0.039 55.215 55.300 -0.076 0.000 1.022 181 M CB 2.121 34.605 32.600 -0.192 0.000 1.629 181 M HN 0.475 nan 8.290 nan 0.000 0.461 182 S N -0.070 115.706 115.700 0.127 0.000 2.651 182 S HA 0.367 4.850 4.470 0.023 0.000 0.279 182 S C -1.062 173.638 174.600 0.168 0.000 1.148 182 S CA -1.028 57.280 58.200 0.179 0.000 0.837 182 S CB 1.716 65.061 63.200 0.243 0.000 1.138 182 S HN 0.775 nan 8.310 nan 0.000 0.478 183 E N 0.539 120.832 120.200 0.155 0.000 2.210 183 E HA -0.210 4.154 4.350 0.023 0.000 0.201 183 E C -0.984 175.692 176.600 0.127 0.000 1.339 183 E CA 0.144 56.623 56.400 0.132 0.000 0.699 183 E CB -1.536 28.243 29.700 0.132 0.000 1.126 183 E HN 0.312 nan 8.360 nan 0.000 0.355 184 L N 0.152 121.445 121.223 0.116 0.000 2.456 184 L HA 0.228 4.581 4.340 0.023 0.000 0.257 184 L C 0.845 177.782 176.870 0.111 0.000 1.162 184 L CA -0.296 54.617 54.840 0.122 0.000 0.808 184 L CB 0.406 42.539 42.059 0.123 0.000 1.136 184 L HN 0.091 nan 8.230 nan 0.000 0.466 185 D N 0.992 121.461 120.400 0.114 0.000 2.487 185 D HA 0.008 4.662 4.640 0.023 0.000 0.243 185 D C -1.689 174.664 176.300 0.089 0.000 1.154 185 D CA -0.782 53.270 54.000 0.087 0.000 0.876 185 D CB 0.999 41.846 40.800 0.079 0.000 1.161 185 D HN 0.244 nan 8.370 nan 0.000 0.478 186 P HA -0.211 nan 4.420 nan 0.000 0.216 186 P C 0.800 178.127 177.300 0.044 0.000 1.153 186 P CA 1.573 64.700 63.100 0.046 0.000 0.858 186 P CB 0.107 31.816 31.700 0.015 0.000 0.789 187 A N -0.889 121.949 122.820 0.031 0.000 1.930 187 A HA -0.127 4.206 4.320 0.023 0.000 0.217 187 A C 2.312 179.917 177.584 0.036 0.000 1.175 187 A CA 1.571 53.616 52.037 0.013 0.000 0.627 187 A CB -1.613 17.384 19.000 -0.004 0.000 0.815 187 A HN 0.022 nan 8.150 nan 0.000 0.443 188 V N 0.041 120.004 119.914 0.082 0.000 2.295 188 V HA -0.286 3.847 4.120 0.023 0.000 0.246 188 V C 2.679 178.944 176.094 0.285 0.000 1.049 188 V CA 2.017 64.406 62.300 0.148 0.000 1.024 188 V CB -0.667 31.270 31.823 0.189 0.000 0.648 188 V HN 0.498 nan 8.190 nan 0.000 0.447 189 M N -0.206 119.570 119.600 0.293 0.000 2.159 189 M HA -0.163 4.330 4.480 0.023 0.000 0.263 189 M C 2.047 178.587 176.300 0.399 0.000 1.063 189 M CA 1.734 57.277 55.300 0.404 0.000 1.110 189 M CB -1.445 31.323 32.600 0.280 0.000 1.374 189 M HN 0.428 nan 8.290 nan 0.000 0.411 190 D N 0.362 120.877 120.400 0.191 0.000 2.182 190 D HA -0.191 4.463 4.640 0.023 0.000 0.201 190 D C 1.918 178.265 176.300 0.079 0.000 0.986 190 D CA 1.245 55.299 54.000 0.090 0.000 0.847 190 D CB 0.082 40.859 40.800 -0.037 0.000 0.942 190 D HN 0.473 nan 8.370 nan 0.000 0.467 191 Q N -1.185 118.566 119.800 -0.082 0.000 2.226 191 Q HA -0.103 4.251 4.340 0.023 0.000 0.204 191 Q C 0.874 176.600 176.000 -0.457 0.000 0.975 191 Q CA 0.717 56.297 55.803 -0.371 0.000 0.866 191 Q CB -0.100 28.199 28.738 -0.732 0.000 0.915 191 Q HN 0.435 nan 8.270 nan 0.000 0.440 192 F N -0.748 119.289 119.950 0.146 0.000 2.701 192 F HA 0.173 4.710 4.527 0.018 0.000 0.295 192 F C -0.235 175.644 175.800 0.131 0.000 1.165 192 F CA -0.373 57.704 58.000 0.129 0.000 1.399 192 F CB 0.139 39.197 39.000 0.096 0.000 0.996 192 F HN -0.067 nan 8.300 nan 0.000 0.513 193 Y N 0.403 120.786 120.300 0.137 0.000 2.360 193 Y HA 0.355 4.918 4.550 0.022 0.000 0.337 193 Y C 0.356 176.309 175.900 0.088 0.000 1.039 193 Y CA -1.537 56.636 58.100 0.122 0.000 1.109 193 Y CB 1.343 39.849 38.460 0.077 0.000 1.201 193 Y HN -0.062 nan 8.280 nan 0.000 0.458 194 M N 5.352 125.065 119.600 0.188 0.000 2.429 194 M HA 0.137 4.630 4.480 0.023 0.000 0.334 194 M C -0.977 175.397 176.300 0.123 0.000 1.560 194 M CA 0.556 55.936 55.300 0.132 0.000 1.291 194 M CB -0.424 32.238 32.600 0.102 0.000 1.754 194 M HN 0.580 nan 8.290 nan 0.000 0.456 195 K N 2.373 122.828 120.400 0.092 0.000 2.185 195 K HA 0.261 4.594 4.320 0.023 0.000 0.240 195 K C -0.760 175.865 176.600 0.042 0.000 0.983 195 K CA -0.951 55.374 56.287 0.064 0.000 0.873 195 K CB 0.902 33.429 32.500 0.044 0.000 1.118 195 K HN 0.503 nan 8.250 nan 0.000 0.441 196 D N 0.240 120.659 120.400 0.031 0.000 2.472 196 D HA 0.065 4.719 4.640 0.023 0.000 0.248 196 D C 0.924 177.233 176.300 0.015 0.000 1.174 196 D CA 1.857 55.871 54.000 0.022 0.000 0.883 196 D CB 0.155 40.965 40.800 0.018 0.000 1.149 196 D HN 0.667 nan 8.370 nan 0.000 0.488 197 G N 2.507 111.316 108.800 0.014 0.000 2.212 197 G HA2 -0.254 3.719 3.960 0.023 0.000 0.266 197 G HA3 -0.254 3.719 3.960 0.023 0.000 0.266 197 G C 0.366 175.271 174.900 0.009 0.000 0.978 197 G CA 0.288 45.394 45.100 0.009 0.000 0.632 197 G HN 0.646 nan 8.290 nan 0.000 0.537 198 V N 2.946 122.868 119.914 0.013 0.000 2.405 198 V HA 0.520 4.653 4.120 0.023 0.000 0.264 198 V C 1.086 177.193 176.094 0.022 0.000 1.048 198 V CA 0.479 62.786 62.300 0.012 0.000 0.966 198 V CB 0.603 32.433 31.823 0.012 0.000 1.015 198 V HN 0.698 nan 8.190 nan 0.000 0.477 199 T N 2.233 116.799 114.554 0.021 0.000 2.944 199 T HA 0.635 4.998 4.350 0.023 0.000 0.284 199 T C 1.305 176.040 174.700 0.058 0.000 1.010 199 T CA -0.087 62.030 62.100 0.028 0.000 1.025 199 T CB 1.938 70.816 68.868 0.015 0.000 1.079 199 T HN 0.592 nan 8.240 nan 0.000 0.516 200 A N 1.010 123.873 122.820 0.072 0.000 1.940 200 A HA -0.096 4.238 4.320 0.023 0.000 0.219 200 A C 2.306 179.992 177.584 0.171 0.000 1.176 200 A CA 1.580 53.712 52.037 0.158 0.000 0.631 200 A CB -0.871 18.164 19.000 0.059 0.000 0.814 200 A HN 0.915 nan 8.150 nan 0.000 0.446 201 K N -0.542 119.909 120.400 0.085 0.000 2.097 201 K HA -0.139 4.195 4.320 0.023 0.000 0.206 201 K C 1.494 178.132 176.600 0.063 0.000 1.049 201 K CA 1.346 57.676 56.287 0.072 0.000 0.933 201 K CB -0.214 32.307 32.500 0.036 0.000 0.717 201 K HN 0.451 nan 8.250 nan 0.000 0.442 202 D N 0.510 120.935 120.400 0.041 0.000 2.078 202 D HA -0.149 4.505 4.640 0.023 0.000 0.193 202 D C 1.995 178.291 176.300 -0.007 0.000 0.990 202 D CA 1.142 55.149 54.000 0.011 0.000 0.827 202 D CB -0.422 40.376 40.800 -0.004 0.000 0.975 202 D HN -0.081 nan 8.370 nan 0.000 0.451 203 V N 1.187 121.093 119.914 -0.012 0.000 2.392 203 V HA -0.243 3.891 4.120 0.023 0.000 0.249 203 V C 2.518 178.580 176.094 -0.052 0.000 1.059 203 V CA 1.918 64.151 62.300 -0.111 0.000 1.051 203 V CB -0.874 30.849 31.823 -0.166 0.000 0.658 203 V HN 0.226 nan 8.190 nan 0.000 0.455 204 T N -0.413 114.200 114.554 0.099 0.000 2.684 204 T HA -0.249 4.115 4.350 0.023 0.000 0.267 204 T C 2.049 176.803 174.700 0.090 0.000 1.036 204 T CA 2.022 64.219 62.100 0.162 0.000 1.148 204 T CB -0.215 68.790 68.868 0.228 0.000 0.863 204 T HN 0.476 nan 8.240 nan 0.000 0.436 205 R N 0.935 121.467 120.500 0.053 0.000 2.062 205 R HA -0.020 4.334 4.340 0.023 0.000 0.226 205 R C 2.263 178.557 176.300 -0.010 0.000 1.125 205 R CA 1.357 57.475 56.100 0.029 0.000 0.966 205 R CB -0.084 30.230 30.300 0.023 0.000 0.861 205 R HN 0.436 nan 8.270 nan 0.000 0.433 206 E N 0.491 120.668 120.200 -0.039 0.000 2.110 206 E HA -0.158 4.205 4.350 0.023 0.000 0.193 206 E C 1.935 178.476 176.600 -0.099 0.000 0.988 206 E CA 1.666 58.023 56.400 -0.071 0.000 0.804 206 E CB 0.007 29.652 29.700 -0.091 0.000 0.745 206 E HN 0.484 nan 8.360 nan 0.000 0.458 207 S N -0.877 114.752 115.700 -0.117 0.000 2.428 207 S HA 0.056 4.539 4.470 0.023 0.000 0.230 207 S C 1.756 176.282 174.600 -0.125 0.000 1.014 207 S CA 0.696 58.817 58.200 -0.132 0.000 0.957 207 S CB 0.375 63.517 63.200 -0.096 0.000 0.784 207 S HN 0.409 nan 8.310 nan 0.000 0.499 208 G N 0.832 109.583 108.800 -0.081 0.000 2.201 208 G HA2 -0.209 3.765 3.960 0.023 0.000 0.212 208 G HA3 -0.209 3.765 3.960 0.023 0.000 0.212 208 G C 0.646 175.516 174.900 -0.049 0.000 0.994 208 G CA 0.140 45.186 45.100 -0.090 0.000 0.644 208 G HN 0.489 nan 8.290 nan 0.000 0.508 209 I N 0.175 120.756 120.570 0.019 0.000 2.179 209 I HA -0.169 4.015 4.170 0.023 0.000 0.242 209 I C 2.900 179.218 176.117 0.334 0.000 1.088 209 I CA 1.621 63.035 61.300 0.190 0.000 1.357 209 I CB -0.355 37.819 38.000 0.290 0.000 1.051 209 I HN 0.164 nan 8.210 nan 0.000 0.409 210 R N 1.619 122.271 120.500 0.253 0.000 2.134 210 R HA -0.257 4.097 4.340 0.023 0.000 0.248 210 R C 1.292 177.750 176.300 0.262 0.000 1.143 210 R CA 2.631 58.890 56.100 0.266 0.000 0.957 210 R CB -0.862 29.525 30.300 0.146 0.000 0.867 210 R HN 0.604 nan 8.270 nan 0.000 0.441 211 D N -0.776 119.701 120.400 0.128 0.000 2.319 211 D HA -0.002 4.652 4.640 0.023 0.000 0.230 211 D C 1.811 178.088 176.300 -0.039 0.000 1.094 211 D CA 0.036 54.064 54.000 0.047 0.000 0.856 211 D CB -0.256 40.546 40.800 0.002 0.000 0.915 211 D HN 0.241 nan 8.370 nan 0.000 0.517 212 L N -0.396 120.790 121.223 -0.062 0.000 2.093 212 L HA 0.063 4.416 4.340 0.023 0.000 0.208 212 L C 0.883 177.525 176.870 -0.380 0.000 1.085 212 L CA 0.939 55.633 54.840 -0.244 0.000 0.755 212 L CB -0.073 41.824 42.059 -0.270 0.000 0.904 212 L HN 0.123 nan 8.230 nan 0.000 0.435 213 I N -0.343 119.940 120.570 -0.478 0.000 2.714 213 I HA 0.243 4.426 4.170 0.023 0.000 0.276 213 I C -2.390 173.678 176.117 -0.082 0.000 1.196 213 I CA -1.752 59.277 61.300 -0.452 0.000 1.068 213 I CB 1.417 38.807 38.000 -1.018 0.000 1.291 213 I HN -0.207 nan 8.210 nan 0.000 0.530 214 P HA 0.027 nan 4.420 nan 0.000 0.267 214 P C 0.913 178.260 177.300 0.078 0.000 1.201 214 P CA 0.740 63.866 63.100 0.043 0.000 0.775 214 P CB 0.530 32.230 31.700 -0.001 0.000 0.854 215 G N 0.695 109.553 108.800 0.097 0.000 2.221 215 G HA2 -0.213 3.760 3.960 0.023 0.000 0.265 215 G HA3 -0.213 3.760 3.960 0.023 0.000 0.265 215 G C 0.112 175.098 174.900 0.144 0.000 1.041 215 G CA -0.034 45.124 45.100 0.097 0.000 0.807 215 G HN 0.552 nan 8.290 nan 0.000 0.502 216 S N -1.110 114.721 115.700 0.219 0.000 2.525 216 S HA 0.611 5.095 4.470 0.023 0.000 0.290 216 S C 0.533 175.239 174.600 0.177 0.000 1.152 216 S CA -0.611 57.761 58.200 0.287 0.000 1.072 216 S CB 2.238 65.806 63.200 0.614 0.000 1.027 216 S HN 0.603 nan 8.310 nan 0.000 0.500 217 V N 4.437 124.427 119.914 0.127 0.000 2.470 217 V HA 0.316 4.449 4.120 0.023 0.000 0.276 217 V C -0.086 176.008 176.094 -0.000 0.000 1.040 217 V CA 0.066 62.402 62.300 0.060 0.000 1.008 217 V CB -0.055 31.800 31.823 0.054 0.000 0.990 217 V HN 0.681 nan 8.190 nan 0.000 0.477 218 I N 4.064 124.617 120.570 -0.028 0.000 2.509 218 I HA 0.457 4.640 4.170 0.023 0.000 0.293 218 I C -0.830 175.229 176.117 -0.096 0.000 1.020 218 I CA -0.440 60.795 61.300 -0.109 0.000 1.088 218 I CB 2.215 40.158 38.000 -0.095 0.000 1.267 218 I HN 0.517 nan 8.210 nan 0.000 0.430 219 D N 5.564 125.879 120.400 -0.143 0.000 2.440 219 D HA 0.623 5.276 4.640 0.023 0.000 0.252 219 D C -0.933 175.258 176.300 -0.182 0.000 1.180 219 D CA -0.127 53.793 54.000 -0.133 0.000 0.894 219 D CB 1.546 42.267 40.800 -0.132 0.000 1.111 219 D HN 0.609 nan 8.370 nan 0.000 0.544 220 A N 2.618 125.338 122.820 -0.166 0.000 2.322 220 A HA 0.897 5.230 4.320 0.023 0.000 0.327 220 A C -0.290 177.131 177.584 -0.272 0.000 1.134 220 A CA -0.440 51.437 52.037 -0.266 0.000 0.831 220 A CB 1.587 20.511 19.000 -0.127 0.000 1.288 220 A HN 0.442 nan 8.150 nan 0.000 0.472 221 T N 1.010 115.310 114.554 -0.424 0.000 2.889 221 T HA 0.562 4.926 4.350 0.023 0.000 0.315 221 T C -0.841 173.606 174.700 -0.423 0.000 1.291 221 T CA -0.377 61.488 62.100 -0.393 0.000 1.028 221 T CB 1.241 69.843 68.868 -0.443 0.000 1.235 221 T HN 0.620 nan 8.240 nan 0.000 0.491 222 M N 2.026 121.398 119.600 -0.380 0.000 2.530 222 M HA 0.640 5.134 4.480 0.023 0.000 0.307 222 M C -1.526 174.506 176.300 -0.446 0.000 1.161 222 M CA -0.691 54.490 55.300 -0.198 0.000 0.903 222 M CB 2.017 34.660 32.600 0.072 0.000 1.711 222 M HN 0.520 nan 8.290 nan 0.000 0.451 223 F N 0.412 120.407 119.950 0.074 0.000 2.541 223 F HA 0.491 5.030 4.527 0.021 0.000 0.331 223 F C 0.087 175.904 175.800 0.030 0.000 1.057 223 F CA -0.848 57.177 58.000 0.041 0.000 0.975 223 F CB 1.190 40.209 39.000 0.033 0.000 1.246 223 F HN 0.472 nan 8.300 nan 0.000 0.484 224 N N 1.106 119.940 118.700 0.222 0.000 2.372 224 N HA 0.431 5.185 4.740 0.023 0.000 0.291 224 N C -1.592 173.988 175.510 0.116 0.000 1.024 224 N CA -1.636 51.494 53.050 0.133 0.000 0.873 224 N CB 1.438 39.986 38.487 0.102 0.000 1.206 224 N HN 0.319 nan 8.380 nan 0.000 0.486 225 P HA 0.132 nan 4.420 nan 0.000 0.231 225 P C -0.278 177.015 177.300 -0.011 0.000 1.168 225 P CA 0.178 63.331 63.100 0.087 0.000 0.779 225 P CB -0.013 31.769 31.700 0.137 0.000 0.844 226 C N -3.076 116.149 119.300 -0.126 0.000 3.323 226 C HA 0.923 5.397 4.460 0.023 0.000 0.324 226 C C -0.109 174.878 174.990 -0.004 0.000 1.428 226 C CA -0.101 58.725 59.018 -0.320 0.000 1.368 226 C CB 1.397 28.386 27.740 -1.252 0.000 1.731 226 C HN 0.556 nan 8.230 nan 0.000 0.455 227 G N -0.455 108.403 108.800 0.097 0.000 2.428 227 G HA2 0.454 4.428 3.960 0.023 0.000 0.681 227 G HA3 0.454 4.428 3.960 0.023 0.000 0.681 227 G C -1.708 173.528 174.900 0.560 0.000 1.340 227 G CA -0.071 45.210 45.100 0.301 0.000 0.915 227 G HN 2.412 nan 8.290 nan 0.000 0.645 228 Y N 0.187 120.699 120.300 0.353 0.000 2.480 228 Y HA 0.668 5.231 4.550 0.022 0.000 0.329 228 Y C -0.601 175.451 175.900 0.254 0.000 1.127 228 Y CA -0.308 57.966 58.100 0.291 0.000 1.037 228 Y CB 1.879 40.465 38.460 0.210 0.000 1.320 228 Y HN 1.053 nan 8.280 nan 0.000 0.446 229 S N 5.610 121.125 115.700 -0.309 0.000 2.549 229 S HA 0.863 5.347 4.470 0.023 0.000 0.280 229 S C -1.328 172.856 174.600 -0.693 0.000 1.109 229 S CA -0.674 57.361 58.200 -0.276 0.000 0.905 229 S CB 1.844 65.180 63.200 0.226 0.000 1.081 229 S HN 0.769 nan 8.310 nan 0.000 0.477 230 M N 1.051 120.333 119.600 -0.530 0.000 2.603 230 M HA 0.683 5.177 4.480 0.023 0.000 0.275 230 M C -2.225 173.894 176.300 -0.302 0.000 1.226 230 M CA -0.516 54.542 55.300 -0.403 0.000 0.870 230 M CB 1.384 33.801 32.600 -0.304 0.000 1.716 230 M HN 0.288 nan 8.290 nan 0.000 0.482 231 N N 0.365 118.907 118.700 -0.264 0.000 2.249 231 N HA 0.853 5.606 4.740 0.023 0.000 0.296 231 N C -1.383 173.923 175.510 -0.340 0.000 1.051 231 N CA -0.260 52.700 53.050 -0.150 0.000 0.815 231 N CB 2.488 40.905 38.487 -0.117 0.000 1.487 231 N HN 1.079 nan 8.380 nan 0.000 0.475 232 G N 0.471 108.968 108.800 -0.505 0.000 2.524 232 G HA2 0.813 4.786 3.960 0.023 0.000 0.310 232 G HA3 0.813 4.786 3.960 0.023 0.000 0.310 232 G C -0.854 173.998 174.900 -0.079 0.000 1.279 232 G CA -0.399 44.256 45.100 -0.741 0.000 0.974 232 G HN 0.361 nan 8.290 nan 0.000 0.484 233 M N 0.583 120.260 119.600 0.128 0.000 2.520 233 M HA 0.468 4.962 4.480 0.023 0.000 0.280 233 M C -0.866 175.570 176.300 0.226 0.000 1.232 233 M CA -0.789 54.657 55.300 0.244 0.000 0.892 233 M CB 3.276 36.002 32.600 0.209 0.000 1.728 233 M HN 0.332 nan 8.290 nan 0.000 0.475 234 K N -0.169 120.353 120.400 0.204 0.000 2.444 234 K HA 0.543 4.877 4.320 0.023 0.000 0.252 234 K C 0.250 176.921 176.600 0.118 0.000 0.993 234 K CA -0.787 55.592 56.287 0.153 0.000 0.847 234 K CB 2.046 34.630 32.500 0.140 0.000 1.340 234 K HN 0.612 nan 8.250 nan 0.000 0.446 235 S N 1.479 117.234 115.700 0.092 0.000 2.380 235 S HA -0.192 4.292 4.470 0.023 0.000 0.229 235 S C 1.116 175.761 174.600 0.075 0.000 1.043 235 S CA 2.263 60.508 58.200 0.076 0.000 1.038 235 S CB -0.365 62.871 63.200 0.060 0.000 0.872 235 S HN 0.792 nan 8.310 nan 0.000 0.456 236 D N 0.198 120.641 120.400 0.071 0.000 2.358 236 D HA 0.162 4.816 4.640 0.023 0.000 0.241 236 D C 1.147 177.495 176.300 0.081 0.000 1.094 236 D CA 0.803 54.843 54.000 0.066 0.000 0.907 236 D CB -0.919 39.911 40.800 0.050 0.000 0.893 236 D HN 0.447 nan 8.370 nan 0.000 0.528 237 G N -0.871 107.991 108.800 0.102 0.000 2.176 237 G HA2 -0.274 3.699 3.960 0.023 0.000 0.253 237 G HA3 -0.274 3.699 3.960 0.023 0.000 0.253 237 G C 0.420 175.413 174.900 0.155 0.000 0.979 237 G CA 0.277 45.453 45.100 0.126 0.000 0.641 237 G HN 0.473 nan 8.290 nan 0.000 0.530 238 T N 1.048 115.681 114.554 0.131 0.000 2.916 238 T HA 0.511 4.875 4.350 0.023 0.000 0.303 238 T C -0.060 174.760 174.700 0.199 0.000 1.025 238 T CA 0.967 63.131 62.100 0.106 0.000 1.142 238 T CB 0.603 69.510 68.868 0.066 0.000 0.947 238 T HN 0.872 nan 8.240 nan 0.000 0.544 239 Y N 1.173 121.516 120.300 0.071 0.000 2.576 239 Y HA 0.840 5.403 4.550 0.022 0.000 0.346 239 Y C -1.554 174.422 175.900 0.126 0.000 1.018 239 Y CA -1.833 56.296 58.100 0.047 0.000 1.050 239 Y CB 1.505 39.770 38.460 -0.325 0.000 1.280 239 Y HN 0.745 nan 8.280 nan 0.000 0.474 240 W N 0.873 122.084 121.300 -0.147 0.000 3.248 240 W HA 0.622 5.295 4.660 0.022 0.000 0.311 240 W C -2.393 174.119 176.519 -0.012 0.000 1.258 240 W CA -1.079 56.094 57.345 -0.288 0.000 1.191 240 W CB 1.236 30.508 29.460 -0.313 0.000 1.389 240 W HN 0.926 nan 8.180 nan 0.000 0.561 241 T N 2.204 116.787 114.554 0.048 0.000 2.993 241 T HA 0.689 5.053 4.350 0.023 0.000 0.312 241 T C -1.598 173.060 174.700 -0.070 0.000 1.115 241 T CA -0.325 61.789 62.100 0.024 0.000 1.027 241 T CB 1.139 70.179 68.868 0.286 0.000 1.116 241 T HN 0.418 nan 8.240 nan 0.000 0.464 242 I N 4.759 125.219 120.570 -0.183 0.000 2.545 242 I HA 0.508 4.691 4.170 0.023 0.000 0.292 242 I C -0.631 175.229 176.117 -0.429 0.000 1.040 242 I CA -0.945 60.299 61.300 -0.093 0.000 1.068 242 I CB 1.944 40.092 38.000 0.247 0.000 1.251 242 I HN 0.596 nan 8.210 nan 0.000 0.424 243 H N 6.750 125.873 119.070 0.087 0.000 2.689 243 H HA 0.556 5.124 4.556 0.021 0.000 0.346 243 H C -1.014 174.331 175.328 0.028 0.000 1.037 243 H CA -0.469 55.637 56.048 0.096 0.000 1.234 243 H CB 2.457 32.287 29.762 0.114 0.000 1.572 243 H HN 0.372 nan 8.280 nan 0.000 0.524 244 I N 2.373 123.023 120.570 0.133 0.000 2.406 244 I HA 0.171 4.354 4.170 0.023 0.000 0.290 244 I C 0.059 176.230 176.117 0.091 0.000 0.999 244 I CA -0.404 60.883 61.300 -0.023 0.000 1.124 244 I CB 1.987 39.784 38.000 -0.338 0.000 1.289 244 I HN 0.391 nan 8.210 nan 0.000 0.441 245 T N 7.472 122.102 114.554 0.126 0.000 3.154 245 T HA 0.243 4.607 4.350 0.023 0.000 0.381 245 T C -1.692 173.079 174.700 0.120 0.000 1.368 245 T CA -1.059 61.142 62.100 0.168 0.000 1.155 245 T CB 0.897 69.938 68.868 0.288 0.000 1.120 245 T HN 0.474 nan 8.240 nan 0.000 0.570 246 P HA 0.042 nan 4.420 nan 0.000 0.237 246 P C 0.008 177.365 177.300 0.096 0.000 1.178 246 P CA 0.178 63.358 63.100 0.133 0.000 0.766 246 P CB 0.300 32.145 31.700 0.242 0.000 0.876 247 E N 2.552 122.686 120.200 -0.109 0.000 2.498 247 E HA -0.015 4.349 4.350 0.023 0.000 0.252 247 E C -1.150 175.216 176.600 -0.389 0.000 1.025 247 E CA -1.138 55.060 56.400 -0.336 0.000 0.938 247 E CB -0.016 29.095 29.700 -0.982 0.000 0.947 247 E HN 0.260 nan 8.360 nan 0.000 0.478 248 P HA -0.235 nan 4.420 nan 0.000 0.217 248 P C 0.303 177.535 177.300 -0.112 0.000 1.148 248 P CA 1.355 64.401 63.100 -0.090 0.000 0.834 248 P CB 0.398 32.074 31.700 -0.040 0.000 0.783 249 E N -0.756 119.311 120.200 -0.221 0.000 2.274 249 E HA -0.055 4.308 4.350 0.023 0.000 0.194 249 E C 0.759 177.422 176.600 0.105 0.000 0.996 249 E CA 0.862 57.238 56.400 -0.040 0.000 0.840 249 E CB -0.507 29.248 29.700 0.091 0.000 0.772 249 E HN 0.534 nan 8.360 nan 0.000 0.491 250 F N -2.330 117.670 119.950 0.083 0.000 2.538 250 F HA 0.471 5.015 4.527 0.028 0.000 0.390 250 F C -0.060 175.813 175.800 0.122 0.000 1.448 250 F CA -1.061 56.988 58.000 0.082 0.000 1.115 250 F CB -0.164 38.859 39.000 0.039 0.000 1.268 250 F HN -0.344 nan 8.300 nan 0.000 0.515 251 S N 1.964 117.726 115.700 0.104 0.000 2.593 251 S HA 0.177 4.661 4.470 0.023 0.000 0.300 251 S C -1.058 173.697 174.600 0.259 0.000 1.267 251 S CA 0.581 58.859 58.200 0.131 0.000 1.065 251 S CB 0.123 63.380 63.200 0.096 0.000 0.807 251 S HN 0.558 nan 8.310 nan 0.000 0.499 252 Y N 3.372 123.717 120.300 0.075 0.000 2.376 252 Y HA 0.482 5.043 4.550 0.019 0.000 0.321 252 Y C -1.537 174.351 175.900 -0.020 0.000 1.189 252 Y CA -0.718 57.417 58.100 0.059 0.000 1.069 252 Y CB 0.832 39.355 38.460 0.106 0.000 1.292 252 Y HN 0.386 nan 8.280 nan 0.000 0.430 253 V N 4.889 124.362 119.914 -0.734 0.000 2.588 253 V HA 0.603 4.737 4.120 0.023 0.000 0.304 253 V C -0.662 174.905 176.094 -0.879 0.000 1.042 253 V CA -0.678 61.179 62.300 -0.738 0.000 0.877 253 V CB 1.883 33.177 31.823 -0.882 0.000 0.996 253 V HN 0.743 nan 8.190 nan 0.000 0.425 254 S N 4.106 119.495 115.700 -0.518 0.000 2.482 254 S HA 0.805 5.288 4.470 0.023 0.000 0.303 254 S C -1.358 173.233 174.600 -0.015 0.000 1.091 254 S CA -0.405 57.665 58.200 -0.217 0.000 1.057 254 S CB 0.905 64.171 63.200 0.109 0.000 1.031 254 S HN 0.589 nan 8.310 nan 0.000 0.485 255 F N 3.838 123.724 119.950 -0.106 0.000 2.539 255 F HA 0.632 5.172 4.527 0.022 0.000 0.318 255 F C -0.609 175.209 175.800 0.030 0.000 1.135 255 F CA -0.400 57.594 58.000 -0.010 0.000 0.915 255 F CB 1.391 40.375 39.000 -0.027 0.000 1.176 255 F HN 0.649 nan 8.300 nan 0.000 0.440 256 E N 4.031 123.865 120.200 -0.609 0.000 2.340 256 E HA 0.621 4.984 4.350 0.023 0.000 0.273 256 E C -1.776 174.425 176.600 -0.666 0.000 0.891 256 E CA -0.591 55.550 56.400 -0.432 0.000 0.757 256 E CB 2.490 32.134 29.700 -0.094 0.000 1.231 256 E HN 0.726 nan 8.360 nan 0.000 0.439 257 T N 1.117 115.342 114.554 -0.548 0.000 2.827 257 T HA 0.198 4.562 4.350 0.023 0.000 0.328 257 T C -1.128 173.207 174.700 -0.607 0.000 1.598 257 T CA -0.590 61.094 62.100 -0.693 0.000 1.043 257 T CB 0.812 69.408 68.868 -0.453 0.000 1.447 257 T HN 0.608 nan 8.240 nan 0.000 0.491 258 N N 2.986 121.226 118.700 -0.767 0.000 2.234 258 N HA 0.139 4.893 4.740 0.023 0.000 0.227 258 N C 0.136 175.572 175.510 -0.123 0.000 1.151 258 N CA -0.421 52.429 53.050 -0.333 0.000 0.865 258 N CB -0.179 38.193 38.487 -0.192 0.000 1.066 258 N HN 0.455 nan 8.380 nan 0.000 0.515 259 L N 1.656 122.811 121.223 -0.113 0.000 2.559 259 L HA 0.080 4.434 4.340 0.023 0.000 0.274 259 L C 0.351 177.265 176.870 0.073 0.000 1.205 259 L CA 0.229 55.052 54.840 -0.027 0.000 0.907 259 L CB 0.391 42.416 42.059 -0.056 0.000 1.153 259 L HN 0.147 nan 8.230 nan 0.000 0.490 260 S N 4.924 120.632 115.700 0.013 0.000 2.455 260 S HA 0.305 4.788 4.470 0.023 0.000 0.278 260 S C -0.400 174.114 174.600 -0.142 0.000 1.216 260 S CA -0.538 57.664 58.200 0.004 0.000 1.055 260 S CB -0.167 63.033 63.200 0.000 0.000 0.939 260 S HN 0.703 nan 8.310 nan 0.000 0.494 261 Q N 3.130 122.736 119.800 -0.322 0.000 2.359 261 Q HA 0.297 4.651 4.340 0.023 0.000 0.274 261 Q C 0.706 176.420 176.000 -0.477 0.000 1.074 261 Q CA -0.618 54.825 55.803 -0.600 0.000 0.810 261 Q CB 1.720 29.703 28.738 -1.259 0.000 1.342 261 Q HN 0.607 nan 8.270 nan 0.000 0.427 262 T N 0.326 114.702 114.554 -0.298 0.000 2.812 262 T HA -0.034 4.329 4.350 0.023 0.000 0.264 262 T C 0.652 175.251 174.700 -0.169 0.000 1.042 262 T CA 1.235 63.234 62.100 -0.169 0.000 1.140 262 T CB 0.171 68.969 68.868 -0.115 0.000 0.870 262 T HN 0.405 nan 8.240 nan 0.000 0.445 263 S N -0.617 114.934 115.700 -0.249 0.000 2.614 263 S HA 0.434 4.917 4.470 0.023 0.000 0.288 263 S C -0.633 173.807 174.600 -0.268 0.000 1.137 263 S CA -0.763 57.343 58.200 -0.158 0.000 0.992 263 S CB 0.688 63.831 63.200 -0.095 0.000 1.026 263 S HN 0.277 nan 8.310 nan 0.000 0.486 264 Y N 2.228 122.484 120.300 -0.074 0.000 2.466 264 Y HA 0.138 4.701 4.550 0.023 0.000 0.272 264 Y C 1.551 177.387 175.900 -0.106 0.000 1.169 264 Y CA -0.162 57.885 58.100 -0.087 0.000 1.285 264 Y CB 0.071 38.483 38.460 -0.081 0.000 1.078 264 Y HN 0.579 nan 8.280 nan 0.000 0.523 265 D N 0.413 120.817 120.400 0.005 0.000 2.182 265 D HA -0.200 4.453 4.640 0.023 0.000 0.201 265 D C 1.411 177.658 176.300 -0.088 0.000 0.986 265 D CA 1.576 55.550 54.000 -0.044 0.000 0.847 265 D CB -0.123 40.651 40.800 -0.043 0.000 0.942 265 D HN 0.470 nan 8.370 nan 0.000 0.467 266 D N -0.067 120.274 120.400 -0.100 0.000 2.162 266 D HA -0.085 4.569 4.640 0.023 0.000 0.203 266 D C 2.182 178.394 176.300 -0.146 0.000 0.967 266 D CA 0.252 54.179 54.000 -0.120 0.000 0.840 266 D CB 0.073 40.801 40.800 -0.120 0.000 0.972 266 D HN 0.135 nan 8.370 nan 0.000 0.482 267 L N 1.325 122.465 121.223 -0.137 0.000 2.072 267 L HA -0.033 4.321 4.340 0.023 0.000 0.205 267 L C 2.159 178.889 176.870 -0.233 0.000 1.079 267 L CA 1.165 55.903 54.840 -0.169 0.000 0.752 267 L CB -0.415 41.592 42.059 -0.087 0.000 0.906 267 L HN -0.079 nan 8.230 nan 0.000 0.436 268 I N -0.853 119.607 120.570 -0.184 0.000 2.286 268 I HA -0.282 3.902 4.170 0.023 0.000 0.248 268 I C 2.605 178.523 176.117 -0.331 0.000 1.115 268 I CA 1.090 62.231 61.300 -0.265 0.000 1.392 268 I CB -0.302 37.583 38.000 -0.192 0.000 1.065 268 I HN 0.235 nan 8.210 nan 0.000 0.418 269 R N 0.722 121.069 120.500 -0.255 0.000 2.092 269 R HA -0.112 4.242 4.340 0.023 0.000 0.231 269 R C 2.293 178.449 176.300 -0.240 0.000 1.119 269 R CA 1.115 57.071 56.100 -0.239 0.000 0.970 269 R CB -0.002 30.196 30.300 -0.169 0.000 0.864 269 R HN 0.305 nan 8.270 nan 0.000 0.440 270 K N -0.156 120.097 120.400 -0.245 0.000 2.025 270 K HA -0.090 4.243 4.320 0.023 0.000 0.207 270 K C 1.996 178.411 176.600 -0.309 0.000 1.049 270 K CA 1.372 57.509 56.287 -0.250 0.000 0.933 270 K CB -0.096 32.257 32.500 -0.245 0.000 0.714 270 K HN -0.013 nan 8.250 nan 0.000 0.438 271 V N 1.162 120.842 119.914 -0.389 0.000 2.332 271 V HA -0.235 3.899 4.120 0.023 0.000 0.248 271 V C 2.264 178.195 176.094 -0.271 0.000 1.055 271 V CA 1.570 63.627 62.300 -0.405 0.000 1.038 271 V CB -0.342 31.116 31.823 -0.607 0.000 0.651 271 V HN 0.108 nan 8.190 nan 0.000 0.450 272 V N -0.292 119.403 119.914 -0.365 0.000 2.427 272 V HA -0.240 3.894 4.120 0.023 0.000 0.248 272 V C 2.389 178.373 176.094 -0.183 0.000 1.051 272 V CA 1.946 64.033 62.300 -0.355 0.000 1.048 272 V CB -0.580 30.924 31.823 -0.532 0.000 0.666 272 V HN 0.634 nan 8.190 nan 0.000 0.456 273 E N -0.421 119.665 120.200 -0.190 0.000 2.107 273 E HA -0.140 4.224 4.350 0.023 0.000 0.191 273 E C 2.254 178.749 176.600 -0.174 0.000 0.982 273 E CA 1.167 57.483 56.400 -0.140 0.000 0.809 273 E CB -0.082 29.533 29.700 -0.141 0.000 0.756 273 E HN 0.443 nan 8.360 nan 0.000 0.459 274 V N 0.295 120.033 119.914 -0.292 0.000 2.358 274 V HA -0.200 3.933 4.120 0.023 0.000 0.246 274 V C 1.679 177.473 176.094 -0.499 0.000 1.047 274 V CA 1.675 63.697 62.300 -0.463 0.000 1.035 274 V CB -0.317 31.072 31.823 -0.724 0.000 0.658 274 V HN 0.219 nan 8.190 nan 0.000 0.452 275 F N -0.634 119.263 119.950 -0.088 0.000 2.530 275 F HA 0.237 4.777 4.527 0.021 0.000 0.292 275 F C 1.180 176.966 175.800 -0.023 0.000 1.109 275 F CA -0.102 57.865 58.000 -0.054 0.000 1.450 275 F CB -0.011 38.919 39.000 -0.116 0.000 1.114 275 F HN -0.058 nan 8.300 nan 0.000 0.560 276 K N 0.790 121.258 120.400 0.113 0.000 3.653 276 K HA -0.166 4.168 4.320 0.023 0.000 0.275 276 K C -2.737 173.970 176.600 0.178 0.000 0.962 276 K CA -0.169 56.194 56.287 0.126 0.000 0.773 276 K CB -1.669 30.885 32.500 0.089 0.000 1.463 276 K HN 0.191 nan 8.250 nan 0.000 0.450 277 P HA 0.018 nan 4.420 nan 0.000 0.276 277 P C 0.770 178.293 177.300 0.371 0.000 1.252 277 P CA 0.063 63.303 63.100 0.234 0.000 0.802 277 P CB 1.112 32.913 31.700 0.169 0.000 1.035 278 G N 0.922 109.901 108.800 0.299 0.000 2.492 278 G HA2 0.045 4.019 3.960 0.023 0.000 0.214 278 G HA3 0.045 4.019 3.960 0.023 0.000 0.214 278 G C 0.372 175.505 174.900 0.389 0.000 1.147 278 G CA 0.256 45.508 45.100 0.254 0.000 0.809 278 G HN 0.661 nan 8.290 nan 0.000 0.533 279 K N -1.295 119.357 120.400 0.419 0.000 2.548 279 K HA 0.681 5.015 4.320 0.023 0.000 0.282 279 K C -1.349 175.504 176.600 0.421 0.000 1.006 279 K CA -1.122 55.401 56.287 0.393 0.000 0.892 279 K CB 2.052 34.685 32.500 0.221 0.000 1.499 279 K HN 0.343 nan 8.250 nan 0.000 0.433 280 F N -2.059 117.961 119.950 0.117 0.000 2.829 280 F HA 0.581 5.121 4.527 0.021 0.000 0.319 280 F C -1.899 173.907 175.800 0.010 0.000 1.153 280 F CA -1.053 56.964 58.000 0.029 0.000 0.912 280 F CB 0.672 39.626 39.000 -0.078 0.000 1.292 280 F HN 0.470 nan 8.300 nan 0.000 0.447 281 V N -0.505 119.498 119.914 0.148 0.000 3.040 281 V HA 1.005 5.139 4.120 0.023 0.000 0.312 281 V C -0.750 175.330 176.094 -0.023 0.000 1.115 281 V CA -0.157 62.072 62.300 -0.117 0.000 0.998 281 V CB 1.433 33.176 31.823 -0.133 0.000 1.042 281 V HN 1.545 nan 8.190 nan 0.000 0.433 282 T N -0.275 114.117 114.554 -0.269 0.000 2.900 282 T HA 0.855 5.219 4.350 0.023 0.000 0.295 282 T C -0.336 174.105 174.700 -0.433 0.000 1.044 282 T CA -0.008 61.962 62.100 -0.216 0.000 0.995 282 T CB 1.719 70.520 68.868 -0.111 0.000 1.072 282 T HN 1.702 nan 8.240 nan 0.000 0.473 283 T N 0.448 114.766 114.554 -0.394 0.000 2.893 283 T HA 0.720 5.084 4.350 0.023 0.000 0.293 283 T C -1.229 173.205 174.700 -0.443 0.000 1.027 283 T CA -0.911 60.860 62.100 -0.548 0.000 0.988 283 T CB 1.634 70.127 68.868 -0.625 0.000 1.043 283 T HN 0.794 nan 8.240 nan 0.000 0.461 284 L N 2.634 123.472 121.223 -0.642 0.000 2.491 284 L HA 0.705 5.059 4.340 0.023 0.000 0.267 284 L C -1.989 174.691 176.870 -0.316 0.000 0.971 284 L CA -0.804 53.781 54.840 -0.426 0.000 0.857 284 L CB 1.100 42.890 42.059 -0.450 0.000 1.226 284 L HN 0.784 nan 8.230 nan 0.000 0.408 285 F N 4.552 124.480 119.950 -0.038 0.000 2.420 285 F HA 0.748 5.289 4.527 0.022 0.000 0.342 285 F C -0.071 175.831 175.800 0.169 0.000 1.113 285 F CA -0.536 57.553 58.000 0.149 0.000 1.059 285 F CB 2.003 40.980 39.000 -0.038 0.000 1.128 285 F HN 0.126 nan 8.300 nan 0.000 0.475 286 V N 4.092 124.280 119.914 0.457 0.000 2.610 286 V HA 0.229 4.362 4.120 0.023 0.000 0.298 286 V C -0.612 175.621 176.094 0.233 0.000 1.067 286 V CA -1.135 61.342 62.300 0.294 0.000 0.894 286 V CB 1.549 33.461 31.823 0.148 0.000 1.015 286 V HN 0.788 nan 8.190 nan 0.000 0.432 287 N N 4.707 123.427 118.700 0.033 0.000 2.379 287 N HA 0.171 4.925 4.740 0.023 0.000 0.260 287 N C 0.863 176.308 175.510 -0.108 0.000 1.254 287 N CA -0.458 52.407 53.050 -0.308 0.000 0.958 287 N CB 0.692 38.745 38.487 -0.724 0.000 1.208 287 N HN 0.447 nan 8.380 nan 0.000 0.532 288 Q N 0.135 119.866 119.800 -0.114 0.000 2.135 288 Q HA -0.064 4.290 4.340 0.023 0.000 0.204 288 Q C 1.630 177.613 176.000 -0.027 0.000 0.981 288 Q CA 1.473 57.249 55.803 -0.046 0.000 0.856 288 Q CB -0.780 27.936 28.738 -0.036 0.000 0.902 288 Q HN 0.701 nan 8.270 nan 0.000 0.425 289 S N 0.659 116.338 115.700 -0.035 0.000 2.474 289 S HA -0.003 4.481 4.470 0.023 0.000 0.235 289 S C 0.963 175.566 174.600 0.005 0.000 0.997 289 S CA 0.101 58.295 58.200 -0.011 0.000 0.949 289 S CB 0.122 63.318 63.200 -0.007 0.000 0.766 289 S HN 0.229 nan 8.310 nan 0.000 0.517 301 K N -0.018 120.458 120.400 0.127 0.000 4.447 301 K HA 0.492 4.826 4.320 0.023 0.000 0.186 301 K C -0.811 175.812 176.600 0.038 0.000 1.136 301 K CA -0.007 56.337 56.287 0.095 0.000 1.893 301 K CB 0.716 33.232 32.500 0.027 0.000 2.651 301 K HN 0.504 nan 8.250 nan 0.000 0.552 302 I N 2.168 122.700 120.570 -0.063 0.000 6.610 302 I HA -0.166 4.017 4.170 0.023 0.000 0.126 302 I C -0.488 175.689 176.117 0.100 0.000 1.828 302 I CA 0.331 61.551 61.300 -0.132 0.000 2.037 302 I CB -1.539 36.121 38.000 -0.567 0.000 3.516 302 I HN 0.707 nan 8.210 nan 0.000 0.169 303 E N 4.664 124.924 120.200 0.101 0.000 2.558 303 E HA 0.274 4.638 4.350 0.023 0.000 0.255 303 E C 1.439 178.170 176.600 0.218 0.000 0.968 303 E CA 1.316 57.795 56.400 0.131 0.000 0.939 303 E CB 0.346 30.087 29.700 0.068 0.000 0.921 303 E HN 1.091 nan 8.360 nan 0.000 0.477 304 G N 3.665 112.531 108.800 0.110 0.000 2.168 304 G HA2 -0.294 3.680 3.960 0.023 0.000 0.263 304 G HA3 -0.294 3.680 3.960 0.023 0.000 0.263 304 G C -0.253 174.561 174.900 -0.144 0.000 0.977 304 G CA 0.287 45.373 45.100 -0.023 0.000 0.659 304 G HN 0.446 nan 8.290 nan 0.000 0.533 305 F N 0.072 120.057 119.950 0.058 0.000 2.532 305 F HA 0.609 5.149 4.527 0.021 0.000 0.321 305 F C 0.410 176.306 175.800 0.160 0.000 1.089 305 F CA -0.991 57.074 58.000 0.109 0.000 0.926 305 F CB 1.939 41.001 39.000 0.103 0.000 1.168 305 F HN -0.002 nan 8.300 nan 0.000 0.459 306 K N 3.178 123.752 120.400 0.290 0.000 2.211 306 K HA 0.358 4.692 4.320 0.023 0.000 0.275 306 K C -0.215 176.446 176.600 0.103 0.000 1.024 306 K CA -0.703 55.679 56.287 0.158 0.000 0.887 306 K CB 0.848 33.383 32.500 0.058 0.000 1.084 306 K HN 0.689 nan 8.250 nan 0.000 0.463 307 R N 5.927 126.392 120.500 -0.059 0.000 2.272 307 R HA 0.090 4.443 4.340 0.023 0.000 0.334 307 R C 0.666 176.739 176.300 -0.379 0.000 1.117 307 R CA -0.073 55.688 56.100 -0.564 0.000 0.966 307 R CB 0.123 30.082 30.300 -0.569 0.000 1.049 307 R HN 0.809 nan 8.270 nan 0.000 0.477 308 L N 2.183 123.186 121.223 -0.366 0.000 2.109 308 L HA 0.008 4.361 4.340 0.023 0.000 0.207 308 L C 0.355 177.115 176.870 -0.182 0.000 1.086 308 L CA 1.210 55.930 54.840 -0.201 0.000 0.760 308 L CB -0.058 41.921 42.059 -0.133 0.000 0.910 308 L HN 0.609 nan 8.230 nan 0.000 0.437 309 D N -2.399 117.841 120.400 -0.266 0.000 2.602 309 D HA 0.322 4.976 4.640 0.023 0.000 0.236 309 D C -1.615 174.545 176.300 -0.235 0.000 1.209 309 D CA -0.274 53.639 54.000 -0.145 0.000 0.831 309 D CB 3.076 43.916 40.800 0.066 0.000 1.478 309 D HN -0.152 nan 8.370 nan 0.000 0.438 310 C N 1.834 121.071 119.300 -0.106 0.000 2.887 310 C HA 0.367 4.841 4.460 0.023 0.000 0.379 310 C C -1.481 173.502 174.990 -0.012 0.000 1.064 310 C CA -0.184 58.763 59.018 -0.117 0.000 1.282 310 C CB 0.180 27.827 27.740 -0.155 0.000 1.749 310 C HN 0.511 nan 8.230 nan 0.000 0.489 311 Q N 3.196 123.037 119.800 0.069 0.000 2.394 311 Q HA 0.718 5.071 4.340 0.023 0.000 0.273 311 Q C -0.656 175.363 176.000 0.031 0.000 1.089 311 Q CA -0.453 55.397 55.803 0.079 0.000 0.812 311 Q CB 2.665 31.490 28.738 0.145 0.000 1.353 311 Q HN 0.722 nan 8.270 nan 0.000 0.438 312 S N 0.080 115.785 115.700 0.007 0.000 2.677 312 S HA 0.971 5.455 4.470 0.023 0.000 0.304 312 S C -1.253 173.332 174.600 -0.025 0.000 1.108 312 S CA -0.620 57.562 58.200 -0.031 0.000 0.944 312 S CB 1.901 65.056 63.200 -0.075 0.000 1.127 312 S HN 0.721 nan 8.310 nan 0.000 0.511 313 A N 1.168 123.920 122.820 -0.114 0.000 2.586 313 A HA 0.740 5.074 4.320 0.023 0.000 0.291 313 A C -1.970 175.289 177.584 -0.542 0.000 1.062 313 A CA -0.611 51.169 52.037 -0.429 0.000 0.666 313 A CB 1.143 19.632 19.000 -0.851 0.000 1.281 313 A HN 0.573 nan 8.150 nan 0.000 0.421 314 M N 1.612 120.846 119.600 -0.610 0.000 2.046 314 M HA 0.431 4.925 4.480 0.023 0.000 0.309 314 M C -1.810 174.287 176.300 -0.339 0.000 0.935 314 M CA -0.234 54.863 55.300 -0.339 0.000 0.915 314 M CB 0.259 32.783 32.600 -0.126 0.000 1.474 314 M HN 0.532 nan 8.290 nan 0.000 0.415 315 F N 3.981 124.020 119.950 0.149 0.000 2.334 315 F HA 0.387 4.927 4.527 0.023 0.000 0.343 315 F C 1.040 177.007 175.800 0.279 0.000 1.136 315 F CA -0.560 57.556 58.000 0.194 0.000 1.237 315 F CB -0.199 38.974 39.000 0.289 0.000 1.525 315 F HN 0.666 nan 8.300 nan 0.000 0.528 316 N N 0.929 119.820 118.700 0.319 0.000 1.854 316 N HA -0.324 4.430 4.740 0.023 0.000 0.172 316 N C 0.293 175.926 175.510 0.205 0.000 0.700 316 N CA 1.904 55.097 53.050 0.238 0.000 1.268 316 N CB -0.833 37.805 38.487 0.252 0.000 1.408 316 N HN 0.447 nan 8.380 nan 0.000 0.428 317 D N 0.177 120.702 120.400 0.209 0.000 2.328 317 D HA 0.196 4.850 4.640 0.023 0.000 0.221 317 D C -0.434 175.874 176.300 0.013 0.000 1.072 317 D CA 0.313 54.355 54.000 0.070 0.000 0.850 317 D CB 0.101 40.889 40.800 -0.020 0.000 0.922 317 D HN 0.237 nan 8.370 nan 0.000 0.516 318 Y N 0.559 121.025 120.300 0.277 0.000 2.342 318 Y HA 0.362 4.926 4.550 0.023 0.000 0.334 318 Y C 0.183 176.223 175.900 0.233 0.000 1.067 318 Y CA -0.984 57.314 58.100 0.331 0.000 1.128 318 Y CB 0.991 39.804 38.460 0.589 0.000 1.200 318 Y HN -0.262 nan 8.280 nan 0.000 0.464 319 N N 2.840 121.722 118.700 0.303 0.000 2.456 319 N HA 0.423 5.177 4.740 0.023 0.000 0.288 319 N C -1.603 174.010 175.510 0.170 0.000 1.059 319 N CA -0.452 52.681 53.050 0.139 0.000 0.946 319 N CB 1.088 39.614 38.487 0.065 0.000 1.150 319 N HN 0.446 nan 8.380 nan 0.000 0.479 320 F N 2.186 122.034 119.950 -0.171 0.000 2.576 320 F HA 0.694 5.234 4.527 0.022 0.000 0.313 320 F C -1.444 174.210 175.800 -0.243 0.000 1.078 320 F CA -0.702 57.127 58.000 -0.283 0.000 0.921 320 F CB 1.233 40.019 39.000 -0.357 0.000 1.232 320 F HN 0.143 nan 8.300 nan 0.000 0.459 321 V N 6.314 125.473 119.914 -1.259 0.000 2.623 321 V HA 0.400 4.534 4.120 0.023 0.000 0.304 321 V C -1.367 174.033 176.094 -1.156 0.000 1.054 321 V CA -0.815 60.946 62.300 -0.898 0.000 0.882 321 V CB 1.656 33.196 31.823 -0.472 0.000 1.002 321 V HN 0.687 nan 8.190 nan 0.000 0.424 322 F N 3.492 122.946 119.950 -0.826 0.000 2.495 322 F HA 0.852 5.392 4.527 0.022 0.000 0.327 322 F C -0.054 175.550 175.800 -0.326 0.000 1.103 322 F CA 0.157 57.829 58.000 -0.546 0.000 0.949 322 F CB 2.159 41.045 39.000 -0.189 0.000 1.142 322 F HN 0.515 nan 8.300 nan 0.000 0.457 323 T N 3.353 117.218 114.554 -1.150 0.000 2.916 323 T HA 0.492 4.855 4.350 0.023 0.000 0.305 323 T C -1.427 172.619 174.700 -1.090 0.000 1.119 323 T CA -0.894 60.678 62.100 -0.880 0.000 1.008 323 T CB 1.626 70.243 68.868 -0.418 0.000 1.129 323 T HN 0.569 nan 8.240 nan 0.000 0.480 324 S N 1.386 116.561 115.700 -0.875 0.000 2.594 324 S HA 0.830 5.314 4.470 0.023 0.000 0.296 324 S C -1.634 172.531 174.600 -0.726 0.000 1.124 324 S CA -0.604 57.215 58.200 -0.635 0.000 1.011 324 S CB 0.267 63.281 63.200 -0.309 0.000 1.016 324 S HN 0.468 nan 8.310 nan 0.000 0.485 325 F N 1.819 121.388 119.950 -0.635 0.000 2.631 325 F HA 0.908 5.448 4.527 0.022 0.000 0.328 325 F C 0.240 175.910 175.800 -0.216 0.000 1.067 325 F CA -0.645 57.057 58.000 -0.497 0.000 0.969 325 F CB 2.214 40.688 39.000 -0.877 0.000 1.332 325 F HN 0.737 nan 8.300 nan 0.000 0.490 326 A N 1.531 124.540 122.820 0.316 0.000 2.518 326 A HA 0.366 4.700 4.320 0.023 0.000 0.295 326 A C -1.046 176.642 177.584 0.173 0.000 1.052 326 A CA -0.961 51.240 52.037 0.274 0.000 0.824 326 A CB 0.988 20.056 19.000 0.114 0.000 1.325 326 A HN 0.606 nan 8.150 nan 0.000 0.394 327 K N 2.086 122.465 120.400 -0.035 0.000 2.502 327 K HA -0.110 4.224 4.320 0.023 0.000 0.268 327 K C 0.580 177.071 176.600 -0.182 0.000 1.025 327 K CA 0.965 56.999 56.287 -0.420 0.000 1.139 327 K CB 0.216 32.527 32.500 -0.314 0.000 0.810 327 K HN 0.761 nan 8.250 nan 0.000 0.483 328 K N 0.000 120.285 120.400 -0.192 0.000 2.780 328 K HA 0.000 4.334 4.320 0.023 0.000 0.191 328 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 328 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543