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 3h2b_1_A DATA FIRST_RESID 59 DATA SEQUENCE TDDVSKAYSS PTFDAEALLG TVISAEDPDR VLIEPWATGV DGVILDVGSG DATA SEQUENCE TGRWTGHLAS LGHQIEGLEP ATRLVELARQ THPSVTFHHG TITDLSDSPK DATA SEQUENCE RWAGLLAWYS LIHXGPGELP DALVALRXAV EDGGGLLXSF FSGPSLEPXY DATA SEQUENCE HPVATAYRWP LPELAQALET AGFQVTSSHW DPRFPHAYLT AEASL 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 59 T HA 0.000 nan 4.350 nan 0.000 0.228 59 T C 0.000 174.704 174.700 0.006 0.000 1.109 59 T CA 0.000 62.103 62.100 0.006 0.000 1.349 59 T CB 0.000 68.872 68.868 0.007 0.000 0.612 60 D N 3.172 123.577 120.400 0.008 0.000 2.463 60 D HA 0.147 4.787 4.640 -0.001 0.000 0.224 60 D C 0.889 177.198 176.300 0.014 0.000 1.174 60 D CA -0.264 53.745 54.000 0.015 0.000 0.829 60 D CB 0.687 41.500 40.800 0.022 0.000 0.993 60 D HN 0.586 nan 8.370 nan 0.000 0.497 61 D N 0.368 120.769 120.400 0.001 0.000 2.123 61 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 61 D C 2.224 178.503 176.300 -0.034 0.000 0.992 61 D CA 0.725 54.717 54.000 -0.013 0.000 0.833 61 D CB 0.445 41.233 40.800 -0.020 0.000 0.954 61 D HN 0.087 nan 8.370 nan 0.000 0.455 62 V N 1.585 121.477 119.914 -0.038 0.000 2.237 62 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 62 V C 2.728 178.860 176.094 0.064 0.000 1.046 62 V CA 2.151 64.414 62.300 -0.061 0.000 1.007 62 V CB -0.805 30.981 31.823 -0.062 0.000 0.638 62 V HN 0.262 nan 8.190 nan 0.000 0.445 63 S N 0.207 115.961 115.700 0.090 0.000 2.370 63 S HA -0.311 4.159 4.470 -0.001 0.000 0.226 63 S C 1.933 176.607 174.600 0.123 0.000 1.033 63 S CA 1.841 60.118 58.200 0.129 0.000 1.011 63 S CB -0.528 62.722 63.200 0.084 0.000 0.852 63 S HN 0.578 nan 8.310 nan 0.000 0.457 64 K N 1.716 122.157 120.400 0.069 0.000 2.097 64 K HA 0.171 4.491 4.320 -0.001 0.000 0.206 64 K C 2.441 179.060 176.600 0.031 0.000 1.049 64 K CA 1.075 57.395 56.287 0.055 0.000 0.933 64 K CB -0.534 31.988 32.500 0.036 0.000 0.717 64 K HN 0.503 nan 8.250 nan 0.000 0.442 65 A N -0.065 122.738 122.820 -0.029 0.000 1.969 65 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 65 A C 1.696 179.172 177.584 -0.180 0.000 1.169 65 A CA 1.142 53.105 52.037 -0.122 0.000 0.635 65 A CB -0.566 18.291 19.000 -0.239 0.000 0.810 65 A HN 0.285 nan 8.150 nan 0.000 0.445 66 Y N 0.128 120.333 120.300 -0.157 0.000 2.373 66 Y HA -0.055 4.494 4.550 -0.001 0.000 0.293 66 Y C 2.728 178.664 175.900 0.060 0.000 1.129 66 Y CA 1.408 59.410 58.100 -0.162 0.000 1.226 66 Y CB 0.022 38.400 38.460 -0.137 0.000 1.000 66 Y HN 0.279 nan 8.280 nan 0.000 0.549 67 S N -1.199 114.614 115.700 0.187 0.000 2.496 67 S HA -0.051 4.419 4.470 -0.001 0.000 0.224 67 S C 0.983 175.661 174.600 0.130 0.000 0.996 67 S CA 0.174 58.463 58.200 0.148 0.000 0.927 67 S CB -0.235 63.025 63.200 0.099 0.000 0.774 67 S HN 0.230 nan 8.310 nan 0.000 0.524 68 S N 2.190 117.963 115.700 0.121 0.000 2.537 68 S HA 0.121 4.591 4.470 -0.001 0.000 0.286 68 S C -1.797 172.882 174.600 0.132 0.000 1.299 68 S CA -1.350 56.913 58.200 0.104 0.000 1.067 68 S CB 0.818 64.065 63.200 0.079 0.000 0.864 68 S HN 0.036 nan 8.310 nan 0.000 0.494 69 P HA -0.028 nan 4.420 nan 0.000 0.222 69 P C 1.276 178.608 177.300 0.055 0.000 1.147 69 P CA 0.939 64.075 63.100 0.061 0.000 0.790 69 P CB 0.021 31.742 31.700 0.035 0.000 0.780 70 T N -1.075 113.520 114.554 0.069 0.000 2.833 70 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 70 T C 1.338 176.089 174.700 0.084 0.000 1.054 70 T CA 0.934 63.070 62.100 0.059 0.000 1.135 70 T CB -0.825 68.079 68.868 0.060 0.000 0.869 70 T HN 0.070 nan 8.240 nan 0.000 0.466 71 F N 2.126 122.066 119.950 -0.017 0.000 2.259 71 F HA 0.053 4.580 4.527 -0.001 0.000 0.298 71 F C 0.776 176.578 175.800 0.003 0.000 1.088 71 F CA 0.681 58.664 58.000 -0.028 0.000 1.358 71 F CB -0.196 38.771 39.000 -0.054 0.000 1.040 71 F HN 0.059 nan 8.300 nan 0.000 0.505 72 D N -0.298 120.042 120.400 -0.100 0.000 2.746 72 D HA -0.204 4.436 4.640 -0.001 0.000 0.241 72 D C 1.244 177.367 176.300 -0.295 0.000 1.140 72 D CA 0.522 54.420 54.000 -0.169 0.000 0.707 72 D CB -1.144 39.548 40.800 -0.180 0.000 1.034 72 D HN 0.479 nan 8.370 nan 0.000 0.423 73 A N 1.313 124.086 122.820 -0.078 0.000 1.917 73 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 73 A C 1.985 179.576 177.584 0.011 0.000 1.182 73 A CA 2.181 54.259 52.037 0.067 0.000 0.633 73 A CB -0.247 18.988 19.000 0.393 0.000 0.819 73 A HN 0.512 nan 8.150 nan 0.000 0.448 74 E N -0.083 120.119 120.200 0.002 0.000 2.160 74 E HA -0.052 4.298 4.350 -0.001 0.000 0.195 74 E C 2.119 178.694 176.600 -0.042 0.000 0.991 74 E CA 1.400 57.793 56.400 -0.012 0.000 0.810 74 E CB -0.343 29.347 29.700 -0.017 0.000 0.742 74 E HN 0.641 nan 8.360 nan 0.000 0.466 75 A N -0.099 122.672 122.820 -0.082 0.000 1.935 75 A HA 0.005 4.325 4.320 -0.001 0.000 0.214 75 A C 1.953 179.474 177.584 -0.104 0.000 1.178 75 A CA 0.626 52.608 52.037 -0.091 0.000 0.640 75 A CB -0.194 18.744 19.000 -0.104 0.000 0.825 75 A HN 0.126 nan 8.150 nan 0.000 0.447 76 L N -0.816 120.304 121.223 -0.171 0.000 2.131 76 L HA 0.058 4.398 4.340 -0.001 0.000 0.206 76 L C 2.179 179.039 176.870 -0.017 0.000 1.087 76 L CA 1.345 56.094 54.840 -0.151 0.000 0.767 76 L CB -0.322 41.528 42.059 -0.349 0.000 0.917 76 L HN 0.318 nan 8.230 nan 0.000 0.441 77 L N -2.160 119.084 121.223 0.035 0.000 2.388 77 L HA 0.459 4.799 4.340 -0.001 0.000 0.209 77 L C 0.899 177.809 176.870 0.066 0.000 1.061 77 L CA 0.349 55.263 54.840 0.123 0.000 0.834 77 L CB -0.152 42.041 42.059 0.222 0.000 1.029 77 L HN 0.300 nan 8.230 nan 0.000 0.473 78 G N -0.074 108.739 108.800 0.022 0.000 2.612 78 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 78 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 78 G C 0.246 175.134 174.900 -0.019 0.000 1.274 78 G CA -0.151 44.938 45.100 -0.019 0.000 0.849 78 G HN 0.112 nan 8.290 nan 0.000 0.595 79 T N -3.497 111.034 114.554 -0.038 0.000 2.955 79 T HA 0.541 4.890 4.350 -0.001 0.000 0.251 79 T C 0.983 175.668 174.700 -0.025 0.000 1.002 79 T CA 1.442 63.531 62.100 -0.018 0.000 0.970 79 T CB 0.156 69.011 68.868 -0.023 0.000 1.091 79 T HN 2.141 nan 8.240 nan 0.000 0.495 80 V N -0.362 119.504 119.914 -0.080 0.000 2.823 80 V HA 0.712 4.831 4.120 -0.001 0.000 0.312 80 V C -0.932 175.016 176.094 -0.244 0.000 1.072 80 V CA -1.574 60.659 62.300 -0.111 0.000 0.937 80 V CB 1.832 33.619 31.823 -0.060 0.000 1.013 80 V HN 0.095 nan 8.190 nan 0.000 0.430 81 I N 3.113 123.458 120.570 -0.375 0.000 2.312 81 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 81 I C 0.856 176.747 176.117 -0.376 0.000 1.031 81 I CA 0.415 61.350 61.300 -0.607 0.000 1.293 81 I CB 1.219 38.482 38.000 -1.229 0.000 1.403 81 I HN 0.970 nan 8.210 nan 0.000 0.484 82 S N 4.912 120.455 115.700 -0.260 0.000 2.533 82 S HA 0.233 4.702 4.470 -0.001 0.000 0.282 82 S C 1.438 175.967 174.600 -0.117 0.000 1.304 82 S CA -0.020 58.097 58.200 -0.139 0.000 1.063 82 S CB 0.835 63.982 63.200 -0.087 0.000 0.881 82 S HN 0.728 nan 8.310 nan 0.000 0.493 83 A N 4.258 127.047 122.820 -0.051 0.000 2.131 83 A HA -0.041 4.278 4.320 -0.001 0.000 0.220 83 A C 1.538 179.130 177.584 0.013 0.000 1.158 83 A CA 1.548 53.588 52.037 0.005 0.000 0.665 83 A CB -0.430 18.588 19.000 0.030 0.000 0.795 83 A HN 0.852 nan 8.150 nan 0.000 0.460 84 E N 0.306 120.504 120.200 -0.003 0.000 2.476 84 E HA 0.084 4.434 4.350 -0.001 0.000 0.196 84 E C -0.157 176.452 176.600 0.015 0.000 1.029 84 E CA -0.252 56.154 56.400 0.011 0.000 0.896 84 E CB 0.069 29.772 29.700 0.005 0.000 1.012 84 E HN 0.459 nan 8.360 nan 0.000 0.475 85 D N 1.537 121.941 120.400 0.006 0.000 2.450 85 D HA -0.037 4.602 4.640 -0.001 0.000 0.247 85 D C -1.291 175.061 176.300 0.087 0.000 1.162 85 D CA -1.447 52.578 54.000 0.041 0.000 0.879 85 D CB 1.231 42.042 40.800 0.019 0.000 1.163 85 D HN -0.011 nan 8.370 nan 0.000 0.472 86 P HA -0.120 nan 4.420 nan 0.000 0.222 86 P C 0.511 177.859 177.300 0.079 0.000 1.147 86 P CA 0.633 63.777 63.100 0.073 0.000 0.790 86 P CB 0.489 32.224 31.700 0.058 0.000 0.780 87 D N -0.096 120.395 120.400 0.153 0.000 2.264 87 D HA -0.067 4.573 4.640 -0.001 0.000 0.208 87 D C 2.147 178.407 176.300 -0.067 0.000 0.966 87 D CA 0.560 54.610 54.000 0.083 0.000 0.864 87 D CB -0.327 40.637 40.800 0.272 0.000 0.933 87 D HN 0.238 nan 8.370 nan 0.000 0.499 88 R N 0.384 120.967 120.500 0.137 0.000 2.083 88 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 88 R C 2.345 178.660 176.300 0.025 0.000 1.137 88 R CA 1.434 57.622 56.100 0.147 0.000 0.951 88 R CB -0.536 29.887 30.300 0.206 0.000 0.851 88 R HN 0.229 nan 8.270 nan 0.000 0.434 89 V N -1.055 118.868 119.914 0.014 0.000 3.078 89 V HA -0.099 4.021 4.120 -0.001 0.000 0.265 89 V C 1.794 177.859 176.094 -0.048 0.000 1.122 89 V CA 1.425 63.727 62.300 0.002 0.000 1.141 89 V CB -0.611 31.222 31.823 0.016 0.000 0.735 89 V HN 0.180 nan 8.190 nan 0.000 0.498 90 L N -0.765 120.372 121.223 -0.143 0.000 2.200 90 L HA 0.220 4.560 4.340 -0.001 0.000 0.200 90 L C 2.523 179.238 176.870 -0.257 0.000 1.072 90 L CA 0.986 55.690 54.840 -0.227 0.000 0.787 90 L CB -0.313 41.494 42.059 -0.421 0.000 0.957 90 L HN 0.174 nan 8.230 nan 0.000 0.459 91 I N -0.002 120.297 120.570 -0.450 0.000 2.277 91 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 91 I C 2.377 178.407 176.117 -0.146 0.000 1.094 91 I CA 1.137 62.136 61.300 -0.502 0.000 1.393 91 I CB -0.156 37.205 38.000 -1.064 0.000 1.078 91 I HN 0.239 nan 8.210 nan 0.000 0.417 92 E N 0.853 121.005 120.200 -0.080 0.000 2.058 92 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 92 E C -0.559 176.067 176.600 0.043 0.000 0.997 92 E CA 1.529 57.938 56.400 0.015 0.000 0.801 92 E CB -0.915 28.848 29.700 0.105 0.000 0.746 92 E HN 0.399 nan 8.360 nan 0.000 0.450 93 P HA -0.184 nan 4.420 nan 0.000 0.216 93 P C 0.663 178.017 177.300 0.090 0.000 1.150 93 P CA 0.989 64.134 63.100 0.074 0.000 0.837 93 P CB -0.098 31.648 31.700 0.076 0.000 0.786 94 W N 0.898 122.151 121.300 -0.079 0.000 2.378 94 W HA -0.122 4.537 4.660 -0.001 0.000 0.313 94 W C 2.387 178.846 176.519 -0.100 0.000 1.197 94 W CA 2.128 59.427 57.345 -0.077 0.000 1.304 94 W CB -1.016 28.380 29.460 -0.107 0.000 1.148 94 W HN -0.144 nan 8.180 nan 0.000 0.494 95 A N -0.148 122.638 122.820 -0.057 0.000 1.940 95 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 95 A C 1.861 179.244 177.584 -0.336 0.000 1.176 95 A CA 2.528 54.310 52.037 -0.425 0.000 0.631 95 A CB -1.433 17.228 19.000 -0.566 0.000 0.814 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 T N -0.418 114.086 114.554 -0.084 0.000 2.881 96 T HA -0.006 4.344 4.350 -0.001 0.000 0.270 96 T C 1.762 176.421 174.700 -0.067 0.000 1.068 96 T CA 1.219 63.368 62.100 0.081 0.000 1.131 96 T CB -0.335 68.594 68.868 0.101 0.000 0.871 96 T HN 0.593 nan 8.240 nan 0.000 0.479 97 G N 0.838 109.524 108.800 -0.190 0.000 2.650 97 G HA2 0.114 4.074 3.960 -0.001 0.000 0.214 97 G HA3 0.114 4.074 3.960 -0.001 0.000 0.214 97 G C 0.492 175.227 174.900 -0.275 0.000 1.136 97 G CA -0.096 44.880 45.100 -0.207 0.000 0.789 97 G HN 0.411 nan 8.290 nan 0.000 0.536 98 V N 1.574 121.249 119.914 -0.398 0.000 2.405 98 V HA 0.137 4.257 4.120 -0.001 0.000 0.264 98 V C -0.247 175.749 176.094 -0.163 0.000 1.048 98 V CA -0.536 61.554 62.300 -0.349 0.000 0.966 98 V CB 1.286 32.796 31.823 -0.522 0.000 1.015 98 V HN 0.197 nan 8.190 nan 0.000 0.477 99 D N 4.390 124.725 120.400 -0.108 0.000 2.741 99 D HA 0.516 5.155 4.640 -0.001 0.000 0.233 99 D C 0.451 176.727 176.300 -0.039 0.000 1.160 99 D CA 0.869 54.833 54.000 -0.060 0.000 1.003 99 D CB -0.169 40.602 40.800 -0.048 0.000 1.064 99 D HN 0.789 nan 8.370 nan 0.000 0.503 100 G N -0.556 108.227 108.800 -0.028 0.000 2.336 100 G HA2 0.158 4.118 3.960 -0.001 0.000 0.286 100 G HA3 0.158 4.118 3.960 -0.001 0.000 0.286 100 G C -1.352 173.568 174.900 0.035 0.000 1.269 100 G CA -0.635 44.464 45.100 -0.002 0.000 0.873 100 G HN 0.073 nan 8.290 nan 0.000 0.494 101 V N 1.123 121.083 119.914 0.077 0.000 2.488 101 V HA 0.403 4.523 4.120 -0.001 0.000 0.277 101 V C 0.590 176.860 176.094 0.293 0.000 1.046 101 V CA -0.074 62.330 62.300 0.174 0.000 0.986 101 V CB 0.854 32.794 31.823 0.195 0.000 0.989 101 V HN 0.506 nan 8.190 nan 0.000 0.475 102 I N 5.219 125.920 120.570 0.217 0.000 2.499 102 I HA 0.342 4.512 4.170 -0.001 0.000 0.296 102 I C -0.238 175.947 176.117 0.113 0.000 0.992 102 I CA -0.367 61.042 61.300 0.181 0.000 1.297 102 I CB 1.413 39.480 38.000 0.113 0.000 1.410 102 I HN 0.339 nan 8.210 nan 0.000 0.507 103 L N 5.450 126.631 121.223 -0.070 0.000 2.325 103 L HA 0.365 4.705 4.340 -0.001 0.000 0.281 103 L C -0.962 175.799 176.870 -0.182 0.000 1.004 103 L CA -0.353 54.235 54.840 -0.420 0.000 0.823 103 L CB 1.481 42.832 42.059 -1.179 0.000 1.236 103 L HN 0.556 nan 8.230 nan 0.000 0.415 104 D N 4.348 124.685 120.400 -0.106 0.000 2.453 104 D HA 0.116 4.755 4.640 -0.001 0.000 0.223 104 D C -0.271 176.006 176.300 -0.038 0.000 1.183 104 D CA -0.170 53.817 54.000 -0.022 0.000 0.933 104 D CB 0.742 41.586 40.800 0.073 0.000 1.038 104 D HN 0.210 nan 8.370 nan 0.000 0.513 105 V N 3.646 123.513 119.914 -0.079 0.000 2.403 105 V HA 0.361 4.480 4.120 -0.001 0.000 0.265 105 V C 1.407 177.482 176.094 -0.033 0.000 1.034 105 V CA 0.337 62.588 62.300 -0.082 0.000 1.036 105 V CB 0.379 32.135 31.823 -0.112 0.000 1.032 105 V HN 0.826 nan 8.190 nan 0.000 0.478 106 G N 4.434 113.228 108.800 -0.009 0.000 2.401 106 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.283 106 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.283 106 G C 0.719 175.646 174.900 0.046 0.000 1.117 106 G CA 0.254 45.349 45.100 -0.009 0.000 1.051 106 G HN 1.137 nan 8.290 nan 0.000 0.510 107 S N -0.620 115.139 115.700 0.099 0.000 2.507 107 S HA 0.324 4.794 4.470 -0.001 0.000 0.235 107 S C 2.596 177.281 174.600 0.142 0.000 0.988 107 S CA 1.130 59.433 58.200 0.172 0.000 0.944 107 S CB -0.095 63.275 63.200 0.284 0.000 0.762 107 S HN 2.529 nan 8.310 nan 0.000 0.526 108 G N 2.203 111.045 108.800 0.070 0.000 2.660 108 G HA2 -0.479 3.481 3.960 -0.001 0.000 0.321 108 G HA3 -0.479 3.481 3.960 -0.001 0.000 0.321 108 G C 1.065 175.975 174.900 0.017 0.000 1.246 108 G CA 1.937 47.067 45.100 0.051 0.000 1.000 108 G HN 1.175 nan 8.290 nan 0.000 0.550 109 T N -0.749 113.835 114.554 0.050 0.000 3.072 109 T HA 0.366 4.716 4.350 -0.001 0.000 0.266 109 T C 2.510 177.200 174.700 -0.018 0.000 1.127 109 T CA 1.750 63.851 62.100 0.001 0.000 1.107 109 T CB -0.221 68.669 68.868 0.037 0.000 0.910 109 T HN 2.775 nan 8.240 nan 0.000 0.513 110 G N 2.462 111.288 108.800 0.044 0.000 2.136 110 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.242 110 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.242 110 G C 0.906 175.905 174.900 0.164 0.000 0.989 110 G CA 0.518 45.705 45.100 0.146 0.000 0.682 110 G HN 0.807 nan 8.290 nan 0.000 0.522 111 R N -1.125 119.435 120.500 0.099 0.000 2.083 111 R HA -0.085 4.255 4.340 -0.001 0.000 0.237 111 R C 2.114 178.315 176.300 -0.165 0.000 1.137 111 R CA 1.737 57.803 56.100 -0.056 0.000 0.951 111 R CB -0.592 29.591 30.300 -0.194 0.000 0.851 111 R HN 0.509 nan 8.270 nan 0.000 0.434 112 W N 1.636 122.958 121.300 0.037 0.000 2.476 112 W HA 0.020 4.680 4.660 -0.000 0.000 0.281 112 W C 2.431 178.970 176.519 0.032 0.000 1.230 112 W CA 1.390 58.743 57.345 0.012 0.000 1.287 112 W CB -0.119 29.298 29.460 -0.071 0.000 1.108 112 W HN 0.128 nan 8.180 nan 0.000 0.567 113 T N -0.748 113.959 114.554 0.255 0.000 2.708 113 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 113 T C 2.003 176.707 174.700 0.007 0.000 1.037 113 T CA 1.602 63.798 62.100 0.160 0.000 1.146 113 T CB -1.098 67.945 68.868 0.293 0.000 0.865 113 T HN 0.320 nan 8.240 nan 0.000 0.435 114 G N 0.575 109.241 108.800 -0.225 0.000 2.402 114 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 114 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 114 G C 1.314 176.135 174.900 -0.132 0.000 1.162 114 G CA 1.071 45.876 45.100 -0.492 0.000 0.777 114 G HN 0.597 nan 8.290 nan 0.000 0.539 115 H N 0.750 119.739 119.070 -0.135 0.000 2.267 115 H HA 0.018 4.574 4.556 -0.001 0.000 0.297 115 H C 2.547 177.918 175.328 0.072 0.000 1.080 115 H CA 1.772 57.800 56.048 -0.034 0.000 1.278 115 H CB -0.432 29.282 29.762 -0.079 0.000 1.365 115 H HN 0.235 nan 8.280 nan 0.000 0.489 116 L N -0.306 120.968 121.223 0.086 0.000 2.083 116 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 116 L C 2.861 179.797 176.870 0.110 0.000 1.083 116 L CA 0.950 55.852 54.840 0.102 0.000 0.752 116 L CB -0.722 41.405 42.059 0.114 0.000 0.899 116 L HN 0.461 nan 8.230 nan 0.000 0.433 117 A N 0.334 123.180 122.820 0.043 0.000 1.877 117 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 117 A C 2.517 180.091 177.584 -0.015 0.000 1.186 117 A CA 2.055 54.103 52.037 0.018 0.000 0.620 117 A CB -0.761 18.230 19.000 -0.014 0.000 0.822 117 A HN 0.523 nan 8.150 nan 0.000 0.443 118 S N -0.289 115.388 115.700 -0.039 0.000 2.474 118 S HA 0.013 4.482 4.470 -0.001 0.000 0.235 118 S C 1.480 176.030 174.600 -0.083 0.000 0.997 118 S CA 1.225 59.396 58.200 -0.048 0.000 0.949 118 S CB -0.533 62.646 63.200 -0.035 0.000 0.766 118 S HN 0.442 nan 8.310 nan 0.000 0.517 119 L N 0.759 121.917 121.223 -0.109 0.000 2.591 119 L HA 0.328 4.667 4.340 -0.001 0.000 0.228 119 L C 1.805 178.536 176.870 -0.231 0.000 1.133 119 L CA 0.389 55.147 54.840 -0.138 0.000 0.880 119 L CB -0.481 41.527 42.059 -0.085 0.000 1.033 119 L HN 0.620 nan 8.230 nan 0.000 0.450 120 G N -0.990 107.701 108.800 -0.182 0.000 2.159 120 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.227 120 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.227 120 G C 0.130 174.884 174.900 -0.244 0.000 0.986 120 G CA -0.551 44.423 45.100 -0.210 0.000 0.651 120 G HN 0.374 nan 8.290 nan 0.000 0.523 121 H N 1.000 120.045 119.070 -0.042 0.000 2.548 121 H HA 0.328 4.884 4.556 -0.001 0.000 0.331 121 H C 0.315 175.631 175.328 -0.020 0.000 1.093 121 H CA 0.017 56.046 56.048 -0.032 0.000 1.367 121 H CB 0.940 30.687 29.762 -0.024 0.000 1.455 121 H HN 0.218 nan 8.280 nan 0.000 0.519 122 Q N 3.156 123.019 119.800 0.105 0.000 2.296 122 Q HA 0.307 4.646 4.340 -0.001 0.000 0.263 122 Q C -0.015 176.042 176.000 0.095 0.000 1.026 122 Q CA 0.151 55.995 55.803 0.070 0.000 0.912 122 Q CB 1.291 30.060 28.738 0.052 0.000 1.198 122 Q HN 0.567 nan 8.270 nan 0.000 0.407 123 I N 1.184 121.796 120.570 0.071 0.000 2.918 123 I HA 0.326 4.496 4.170 -0.001 0.000 0.301 123 I C -1.391 174.728 176.117 0.003 0.000 1.312 123 I CA -0.478 60.863 61.300 0.069 0.000 1.007 123 I CB 2.372 40.406 38.000 0.056 0.000 1.281 123 I HN 0.526 nan 8.210 nan 0.000 0.440 124 E N 2.947 123.151 120.200 0.007 0.000 2.416 124 E HA 0.647 4.997 4.350 -0.001 0.000 0.273 124 E C -0.990 175.533 176.600 -0.129 0.000 0.935 124 E CA -1.050 55.290 56.400 -0.099 0.000 0.784 124 E CB 2.330 32.120 29.700 0.151 0.000 1.301 124 E HN 0.729 nan 8.360 nan 0.000 0.454 125 G N 0.455 109.139 108.800 -0.194 0.000 2.473 125 G HA2 0.611 4.571 3.960 -0.001 0.000 0.321 125 G HA3 0.611 4.571 3.960 -0.001 0.000 0.321 125 G C -1.671 173.334 174.900 0.175 0.000 1.200 125 G CA -0.500 44.654 45.100 0.090 0.000 0.963 125 G HN 0.230 nan 8.290 nan 0.000 0.483 126 L N 0.474 121.785 121.223 0.146 0.000 2.404 126 L HA 0.816 5.155 4.340 -0.001 0.000 0.272 126 L C -1.062 175.885 176.870 0.128 0.000 0.980 126 L CA -0.731 54.190 54.840 0.135 0.000 0.836 126 L CB 2.083 44.137 42.059 -0.007 0.000 1.238 126 L HN 0.518 nan 8.230 nan 0.000 0.408 127 E N 6.684 126.986 120.200 0.170 0.000 2.287 127 E HA 0.508 4.857 4.350 -0.001 0.000 0.274 127 E C -2.578 174.147 176.600 0.208 0.000 0.896 127 E CA -1.712 54.767 56.400 0.131 0.000 0.788 127 E CB 2.277 32.037 29.700 0.100 0.000 1.244 127 E HN 0.345 nan 8.360 nan 0.000 0.408 128 P HA 0.086 nan 4.420 nan 0.000 0.226 128 P C 0.055 177.510 177.300 0.258 0.000 1.161 128 P CA 0.118 63.323 63.100 0.174 0.000 0.804 128 P CB 0.291 32.022 31.700 0.051 0.000 0.829 129 A N 0.863 123.775 122.820 0.153 0.000 2.489 129 A HA 0.214 4.534 4.320 -0.001 0.000 0.289 129 A C 1.490 179.121 177.584 0.078 0.000 1.216 129 A CA 0.216 52.330 52.037 0.128 0.000 0.883 129 A CB -0.851 18.211 19.000 0.103 0.000 1.110 129 A HN 0.096 nan 8.150 nan 0.000 0.523 130 T N 1.909 116.510 114.554 0.077 0.000 2.597 130 T HA -0.274 4.076 4.350 -0.001 0.000 0.267 130 T C 2.064 176.699 174.700 -0.108 0.000 1.053 130 T CA 2.053 64.081 62.100 -0.121 0.000 1.165 130 T CB -0.211 68.641 68.868 -0.027 0.000 0.863 130 T HN 0.747 nan 8.240 nan 0.000 0.427 131 R N 0.494 120.980 120.500 -0.023 0.000 2.096 131 R HA -0.016 4.324 4.340 -0.001 0.000 0.235 131 R C 2.440 178.722 176.300 -0.031 0.000 1.127 131 R CA 1.104 57.193 56.100 -0.018 0.000 0.968 131 R CB -0.356 29.958 30.300 0.024 0.000 0.861 131 R HN 0.410 nan 8.270 nan 0.000 0.440 132 L N -0.404 120.814 121.223 -0.008 0.000 2.072 132 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 132 L C 2.480 179.282 176.870 -0.112 0.000 1.079 132 L CA 0.718 55.543 54.840 -0.025 0.000 0.752 132 L CB -0.564 41.514 42.059 0.031 0.000 0.906 132 L HN 0.114 nan 8.230 nan 0.000 0.436 133 V N 0.332 120.175 119.914 -0.119 0.000 2.407 133 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 133 V C 2.345 178.320 176.094 -0.199 0.000 1.055 133 V CA 1.865 64.062 62.300 -0.171 0.000 1.049 133 V CB -0.157 31.605 31.823 -0.101 0.000 0.662 133 V HN 0.481 nan 8.190 nan 0.000 0.455 134 E N -0.452 119.652 120.200 -0.160 0.000 2.107 134 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 134 E C 2.047 178.572 176.600 -0.124 0.000 0.982 134 E CA 1.334 57.662 56.400 -0.121 0.000 0.809 134 E CB -0.183 29.458 29.700 -0.098 0.000 0.756 134 E HN 0.519 nan 8.360 nan 0.000 0.459 135 L N 1.202 122.346 121.223 -0.132 0.000 2.027 135 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 135 L C 2.253 179.001 176.870 -0.204 0.000 1.074 135 L CA 1.948 56.709 54.840 -0.132 0.000 0.745 135 L CB -0.611 41.390 42.059 -0.096 0.000 0.898 135 L HN 0.026 nan 8.230 nan 0.000 0.433 136 A N -0.252 122.378 122.820 -0.315 0.000 1.883 136 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 136 A C 2.424 179.773 177.584 -0.392 0.000 1.186 136 A CA 2.018 53.743 52.037 -0.519 0.000 0.624 136 A CB -0.610 17.683 19.000 -1.178 0.000 0.822 136 A HN 0.522 nan 8.150 nan 0.000 0.444 137 R N -0.329 120.009 120.500 -0.269 0.000 2.091 137 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 137 R C 2.586 178.901 176.300 0.026 0.000 1.136 137 R CA 1.823 57.955 56.100 0.054 0.000 0.959 137 R CB -0.376 29.966 30.300 0.071 0.000 0.856 137 R HN 0.926 nan 8.270 nan 0.000 0.437 138 Q N -0.339 119.427 119.800 -0.057 0.000 2.172 138 Q HA -0.043 4.297 4.340 -0.001 0.000 0.200 138 Q C 1.296 177.234 176.000 -0.104 0.000 0.964 138 Q CA 1.672 57.441 55.803 -0.057 0.000 0.855 138 Q CB -0.029 28.671 28.738 -0.063 0.000 0.918 138 Q HN 0.070 nan 8.270 nan 0.000 0.444 139 T N 0.401 114.824 114.554 -0.217 0.000 2.896 139 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 139 T C 0.129 174.516 174.700 -0.522 0.000 1.050 139 T CA 0.985 62.831 62.100 -0.423 0.000 1.140 139 T CB -0.010 68.468 68.868 -0.650 0.000 0.877 139 T HN 0.443 nan 8.240 nan 0.000 0.457 140 H N 0.609 119.741 119.070 0.104 0.000 2.380 140 H HA 0.230 4.786 4.556 -0.000 0.000 0.231 140 H C -1.981 173.464 175.328 0.195 0.000 1.415 140 H CA -2.189 53.962 56.048 0.173 0.000 1.433 140 H CB 0.801 30.739 29.762 0.293 0.000 1.544 140 H HN 0.221 nan 8.280 nan 0.000 0.503 141 P HA -0.134 nan 4.420 nan 0.000 0.221 141 P C 1.534 178.902 177.300 0.115 0.000 1.145 141 P CA 0.912 64.088 63.100 0.127 0.000 0.795 141 P CB 0.519 32.260 31.700 0.069 0.000 0.775 142 S N -1.070 114.701 115.700 0.117 0.000 2.527 142 S HA 0.077 4.547 4.470 -0.001 0.000 0.222 142 S C 0.752 175.371 174.600 0.031 0.000 0.985 142 S CA -0.183 58.058 58.200 0.068 0.000 0.921 142 S CB -0.368 62.868 63.200 0.061 0.000 0.772 142 S HN -0.135 nan 8.310 nan 0.000 0.529 143 V N 2.112 122.052 119.914 0.043 0.000 2.532 143 V HA 0.375 4.495 4.120 -0.001 0.000 0.295 143 V C 0.136 176.030 176.094 -0.332 0.000 1.041 143 V CA -0.702 61.499 62.300 -0.166 0.000 0.926 143 V CB 1.555 33.222 31.823 -0.260 0.000 0.992 143 V HN 0.190 nan 8.190 nan 0.000 0.457 144 T N 5.433 119.740 114.554 -0.412 0.000 2.780 144 T HA 0.545 4.894 4.350 -0.001 0.000 0.294 144 T C -0.713 173.561 174.700 -0.710 0.000 0.949 144 T CA 0.326 62.189 62.100 -0.394 0.000 1.074 144 T CB -0.091 68.620 68.868 -0.262 0.000 0.910 144 T HN 0.335 nan 8.240 nan 0.000 0.501 145 F N 2.916 122.760 119.950 -0.177 0.000 2.499 145 F HA 0.311 4.838 4.527 -0.000 0.000 0.333 145 F C 0.664 176.367 175.800 -0.162 0.000 1.138 145 F CA -1.063 56.856 58.000 -0.135 0.000 0.945 145 F CB 1.183 40.174 39.000 -0.015 0.000 1.181 145 F HN 0.513 nan 8.300 nan 0.000 0.435 146 H N 2.074 121.288 119.070 0.241 0.000 2.527 146 H HA 0.109 4.665 4.556 -0.000 0.000 0.321 146 H C -0.374 175.096 175.328 0.236 0.000 1.087 146 H CA -0.157 56.012 56.048 0.203 0.000 1.337 146 H CB 1.095 30.949 29.762 0.153 0.000 1.440 146 H HN 0.704 nan 8.280 nan 0.000 0.490 147 H N 2.437 121.633 119.070 0.210 0.000 2.872 147 H HA 0.403 4.959 4.556 -0.000 0.000 0.273 147 H C -0.236 175.162 175.328 0.117 0.000 1.205 147 H CA -0.469 55.661 56.048 0.136 0.000 1.342 147 H CB -0.162 29.662 29.762 0.104 0.000 1.469 147 H HN 0.909 nan 8.280 nan 0.000 0.487 148 G N 2.588 111.431 108.800 0.071 0.000 2.495 148 G HA2 0.227 4.187 3.960 -0.001 0.000 0.294 148 G HA3 0.227 4.187 3.960 -0.001 0.000 0.294 148 G C -0.890 174.005 174.900 -0.008 0.000 1.397 148 G CA -0.410 44.664 45.100 -0.042 0.000 0.790 148 G HN 0.501 nan 8.290 nan 0.000 0.486 149 T N -1.868 112.670 114.554 -0.026 0.000 2.949 149 T HA 0.569 4.918 4.350 -0.001 0.000 0.287 149 T C 1.549 176.237 174.700 -0.019 0.000 1.034 149 T CA -0.582 61.507 62.100 -0.018 0.000 1.018 149 T CB 1.499 70.354 68.868 -0.022 0.000 1.135 149 T HN 0.382 nan 8.240 nan 0.000 0.532 150 I N 0.465 121.020 120.570 -0.025 0.000 2.194 150 I HA -0.212 3.958 4.170 -0.001 0.000 0.246 150 I C 2.949 179.058 176.117 -0.013 0.000 1.093 150 I CA 1.842 63.125 61.300 -0.028 0.000 1.355 150 I CB -0.511 37.467 38.000 -0.036 0.000 1.046 150 I HN 0.848 nan 8.210 nan 0.000 0.413 151 T N -0.324 114.223 114.554 -0.011 0.000 2.962 151 T HA -0.170 4.180 4.350 -0.001 0.000 0.270 151 T C 1.455 176.155 174.700 -0.001 0.000 1.088 151 T CA 1.385 63.482 62.100 -0.005 0.000 1.127 151 T CB -0.304 68.560 68.868 -0.007 0.000 0.883 151 T HN 0.272 nan 8.240 nan 0.000 0.493 152 D N 0.806 121.203 120.400 -0.005 0.000 2.310 152 D HA 0.034 4.673 4.640 -0.001 0.000 0.212 152 D C 1.993 178.302 176.300 0.015 0.000 0.965 152 D CA 0.390 54.390 54.000 -0.001 0.000 0.879 152 D CB -0.164 40.629 40.800 -0.011 0.000 0.921 152 D HN 0.430 nan 8.370 nan 0.000 0.510 153 L N 0.998 122.235 121.223 0.023 0.000 2.187 153 L HA -0.180 4.160 4.340 -0.001 0.000 0.213 153 L C 2.446 179.352 176.870 0.060 0.000 1.100 153 L CA 1.136 56.012 54.840 0.061 0.000 0.765 153 L CB -0.495 41.608 42.059 0.072 0.000 0.904 153 L HN 0.065 nan 8.230 nan 0.000 0.437 154 S N -1.434 114.287 115.700 0.035 0.000 2.442 154 S HA -0.176 4.294 4.470 -0.001 0.000 0.236 154 S C 1.458 176.069 174.600 0.018 0.000 1.007 154 S CA 1.074 59.289 58.200 0.025 0.000 0.965 154 S CB -0.328 62.880 63.200 0.014 0.000 0.773 154 S HN 0.416 nan 8.310 nan 0.000 0.504 155 D N 1.380 121.791 120.400 0.018 0.000 2.183 155 D HA 0.066 4.706 4.640 -0.001 0.000 0.203 155 D C 0.822 177.128 176.300 0.010 0.000 0.969 155 D CA 0.786 54.793 54.000 0.012 0.000 0.842 155 D CB -0.043 40.763 40.800 0.010 0.000 0.957 155 D HN 0.469 nan 8.370 nan 0.000 0.484 156 S N 0.399 116.110 115.700 0.018 0.000 2.501 156 S HA 0.310 4.779 4.470 -0.001 0.000 0.301 156 S C -1.985 172.614 174.600 -0.003 0.000 1.096 156 S CA -1.476 56.726 58.200 0.005 0.000 1.063 156 S CB 2.031 65.234 63.200 0.005 0.000 1.042 156 S HN -0.163 nan 8.310 nan 0.000 0.494 157 P HA 0.102 nan 4.420 nan 0.000 0.249 157 P C -0.403 176.844 177.300 -0.088 0.000 1.229 157 P CA 0.033 63.107 63.100 -0.043 0.000 0.788 157 P CB 0.049 31.723 31.700 -0.044 0.000 1.072 158 K N 1.051 121.368 120.400 -0.138 0.000 2.469 158 K HA 0.163 4.483 4.320 -0.001 0.000 0.274 158 K C 0.664 177.050 176.600 -0.358 0.000 0.983 158 K CA 0.346 56.436 56.287 -0.329 0.000 0.974 158 K CB 0.545 32.754 32.500 -0.485 0.000 0.913 158 K HN 0.072 nan 8.250 nan 0.000 0.493 159 R N 1.454 121.654 120.500 -0.500 0.000 2.725 159 R HA 0.365 4.705 4.340 -0.001 0.000 0.277 159 R C -0.915 175.138 176.300 -0.411 0.000 0.987 159 R CA -0.852 55.095 56.100 -0.256 0.000 0.901 159 R CB 1.584 31.831 30.300 -0.088 0.000 1.207 159 R HN 0.564 nan 8.270 nan 0.000 0.463 160 W N -0.310 121.006 121.300 0.026 0.000 2.647 160 W HA 0.383 5.043 4.660 -0.001 0.000 0.353 160 W C 0.640 177.180 176.519 0.034 0.000 1.080 160 W CA -0.606 56.759 57.345 0.034 0.000 1.208 160 W CB 1.856 31.349 29.460 0.055 0.000 1.396 160 W HN 0.715 nan 8.180 nan 0.000 0.573 161 A N 1.244 124.196 122.820 0.221 0.000 2.072 161 A HA 0.353 4.673 4.320 -0.001 0.000 0.216 161 A C 0.724 178.379 177.584 0.119 0.000 1.156 161 A CA 1.179 53.284 52.037 0.113 0.000 0.701 161 A CB -0.249 18.774 19.000 0.038 0.000 0.816 161 A HN 0.545 nan 8.150 nan 0.000 0.458 162 G N -1.210 107.704 108.800 0.189 0.000 2.720 162 G HA2 0.535 4.495 3.960 -0.001 0.000 0.295 162 G HA3 0.535 4.495 3.960 -0.001 0.000 0.295 162 G C -1.447 173.657 174.900 0.339 0.000 1.437 162 G CA -0.630 44.599 45.100 0.214 0.000 0.886 162 G HN 0.174 nan 8.290 nan 0.000 0.509 163 L N 1.188 122.666 121.223 0.424 0.000 2.356 163 L HA 0.579 4.918 4.340 -0.001 0.000 0.277 163 L C -0.953 175.956 176.870 0.066 0.000 0.996 163 L CA -0.980 53.980 54.840 0.200 0.000 0.822 163 L CB 2.115 44.220 42.059 0.077 0.000 1.256 163 L HN 0.412 nan 8.230 nan 0.000 0.413 164 L N 3.693 124.884 121.223 -0.052 0.000 2.298 164 L HA 0.761 5.101 4.340 -0.001 0.000 0.284 164 L C -0.213 176.548 176.870 -0.181 0.000 1.013 164 L CA -0.146 54.513 54.840 -0.302 0.000 0.824 164 L CB 1.413 43.323 42.059 -0.249 0.000 1.221 164 L HN 0.663 nan 8.230 nan 0.000 0.418 165 A N 5.986 128.691 122.820 -0.191 0.000 2.802 165 A HA 0.264 4.583 4.320 -0.001 0.000 0.344 165 A C -0.978 176.552 177.584 -0.091 0.000 1.215 165 A CA -0.469 51.489 52.037 -0.132 0.000 0.821 165 A CB -0.101 18.782 19.000 -0.195 0.000 1.099 165 A HN 0.835 nan 8.150 nan 0.000 0.479 166 W N 3.264 124.385 121.300 -0.298 0.000 2.365 166 W HA 0.338 4.997 4.660 -0.001 0.000 0.371 166 W C -0.567 175.865 176.519 -0.146 0.000 1.006 166 W CA 0.068 57.210 57.345 -0.339 0.000 1.528 166 W CB -0.018 29.288 29.460 -0.257 0.000 1.497 166 W HN 0.867 nan 8.180 nan 0.000 0.367 167 Y N 0.873 120.967 120.300 -0.343 0.000 4.177 167 Y HA -0.378 4.172 4.550 -0.001 0.000 0.227 167 Y C 1.785 177.551 175.900 -0.223 0.000 1.154 167 Y CA 1.196 59.078 58.100 -0.364 0.000 1.887 167 Y CB -1.754 36.507 38.460 -0.332 0.000 1.594 167 Y HN 0.376 nan 8.280 nan 0.000 0.668 168 S N -1.494 114.155 115.700 -0.085 0.000 2.556 168 S HA 0.262 4.732 4.470 -0.001 0.000 0.216 168 S C 0.908 175.451 174.600 -0.095 0.000 0.970 168 S CA 0.202 58.355 58.200 -0.078 0.000 0.912 168 S CB 0.148 63.307 63.200 -0.067 0.000 0.790 168 S HN 0.549 nan 8.310 nan 0.000 0.504 169 L N 1.377 122.511 121.223 -0.148 0.000 2.766 169 L HA 0.432 4.771 4.340 -0.001 0.000 0.242 169 L C 1.873 178.668 176.870 -0.124 0.000 1.136 169 L CA -0.025 54.724 54.840 -0.152 0.000 0.933 169 L CB -0.235 41.677 42.059 -0.246 0.000 1.241 169 L HN 0.330 nan 8.230 nan 0.000 0.522 170 I N -2.625 117.845 120.570 -0.168 0.000 2.567 170 I HA -0.148 4.022 4.170 -0.001 0.000 0.257 170 I C 1.071 177.179 176.117 -0.014 0.000 1.184 170 I CA 0.944 62.157 61.300 -0.143 0.000 1.451 170 I CB -0.499 37.292 38.000 -0.348 0.000 1.089 170 I HN 0.227 nan 8.210 nan 0.000 0.441 174 P HA -0.035 nan 4.420 nan 0.000 0.220 174 P C 1.454 178.800 177.300 0.077 0.000 1.144 174 P CA 1.765 64.913 63.100 0.080 0.000 0.800 174 P CB 0.064 31.668 31.700 -0.160 0.000 0.772 175 G N -0.808 107.985 108.800 -0.011 0.000 3.042 175 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.212 175 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.212 175 G C 1.276 176.175 174.900 -0.002 0.000 1.166 175 G CA 0.039 45.136 45.100 -0.004 0.000 0.767 175 G HN 0.328 nan 8.290 nan 0.000 0.546 176 E N -0.912 119.287 120.200 -0.001 0.000 2.475 176 E HA 0.090 4.440 4.350 -0.001 0.000 0.205 176 E C 1.956 178.535 176.600 -0.035 0.000 0.822 176 E CA -0.337 56.054 56.400 -0.014 0.000 1.240 176 E CB 0.095 29.787 29.700 -0.014 0.000 1.222 176 E HN 0.131 nan 8.360 nan 0.000 0.581 177 L N 2.209 123.402 121.223 -0.049 0.000 2.013 177 L HA -0.061 4.278 4.340 -0.001 0.000 0.212 177 L C -1.211 175.556 176.870 -0.172 0.000 1.073 177 L CA 2.145 56.874 54.840 -0.186 0.000 0.753 177 L CB -0.980 40.806 42.059 -0.455 0.000 0.890 177 L HN 0.077 nan 8.230 nan 0.000 0.432 178 P HA -0.163 nan 4.420 nan 0.000 0.216 178 P C 0.932 178.203 177.300 -0.049 0.000 1.157 178 P CA 1.896 64.955 63.100 -0.067 0.000 0.880 178 P CB -0.059 31.635 31.700 -0.011 0.000 0.791 179 D N -1.707 118.672 120.400 -0.035 0.000 2.277 179 D HA 0.011 4.651 4.640 -0.001 0.000 0.208 179 D C 1.922 178.206 176.300 -0.027 0.000 0.962 179 D CA 0.912 54.898 54.000 -0.024 0.000 0.865 179 D CB -0.590 40.200 40.800 -0.016 0.000 0.939 179 D HN 0.048 nan 8.370 nan 0.000 0.510 180 A N 0.375 123.167 122.820 -0.048 0.000 1.930 180 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 180 A C 2.226 179.787 177.584 -0.039 0.000 1.175 180 A CA 0.680 52.687 52.037 -0.051 0.000 0.627 180 A CB -0.576 18.375 19.000 -0.082 0.000 0.815 180 A HN 0.205 nan 8.150 nan 0.000 0.443 181 L N -0.599 120.594 121.223 -0.051 0.000 2.141 181 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 181 L C 2.438 179.378 176.870 0.116 0.000 1.094 181 L CA 0.668 55.522 54.840 0.023 0.000 0.763 181 L CB -0.477 41.570 42.059 -0.020 0.000 0.908 181 L HN 0.229 nan 8.230 nan 0.000 0.437 182 V N 0.183 120.120 119.914 0.038 0.000 2.307 182 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 182 V C 2.774 178.884 176.094 0.026 0.000 1.045 182 V CA 1.821 64.130 62.300 0.015 0.000 1.024 182 V CB -0.780 31.038 31.823 -0.008 0.000 0.651 182 V HN 0.474 nan 8.190 nan 0.000 0.449 183 A N -0.444 122.392 122.820 0.027 0.000 1.933 183 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 183 A C 2.119 179.743 177.584 0.067 0.000 1.175 183 A CA 1.700 53.757 52.037 0.032 0.000 0.628 183 A CB -0.528 18.482 19.000 0.016 0.000 0.814 183 A HN 0.403 nan 8.150 nan 0.000 0.444 184 L N -0.467 120.815 121.223 0.100 0.000 2.017 184 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 184 L C 1.666 178.692 176.870 0.260 0.000 1.073 184 L CA 1.311 56.252 54.840 0.167 0.000 0.745 184 L CB -1.117 41.037 42.059 0.158 0.000 0.894 184 L HN 0.477 nan 8.230 nan 0.000 0.432 188 V N 1.203 121.248 119.914 0.219 0.000 2.715 188 V HA 0.561 4.681 4.120 -0.001 0.000 0.310 188 V C -0.645 175.518 176.094 0.115 0.000 1.054 188 V CA -0.727 61.707 62.300 0.222 0.000 0.928 188 V CB 1.734 33.725 31.823 0.280 0.000 1.007 188 V HN 0.356 nan 8.190 nan 0.000 0.437 189 E N 2.805 123.064 120.200 0.099 0.000 2.415 189 E HA 0.109 4.459 4.350 -0.001 0.000 0.262 189 E C -0.673 175.945 176.600 0.030 0.000 1.038 189 E CA -0.076 56.348 56.400 0.040 0.000 0.921 189 E CB 0.396 30.113 29.700 0.027 0.000 0.950 189 E HN 0.637 nan 8.360 nan 0.000 0.438 190 D N 0.412 120.811 120.400 -0.001 0.000 2.493 190 D HA 0.189 4.829 4.640 -0.001 0.000 0.240 190 D C 1.226 177.529 176.300 0.006 0.000 1.142 190 D CA 1.276 55.268 54.000 -0.014 0.000 0.872 190 D CB 0.469 41.254 40.800 -0.025 0.000 1.173 190 D HN 0.644 nan 8.370 nan 0.000 0.467 191 G N 1.583 110.392 108.800 0.016 0.000 2.179 191 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.260 191 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.260 191 G C 0.810 175.748 174.900 0.063 0.000 0.977 191 G CA 0.139 45.260 45.100 0.034 0.000 0.641 191 G HN 0.839 nan 8.290 nan 0.000 0.533 192 G N -0.069 108.781 108.800 0.085 0.000 2.716 192 G HA2 0.614 4.574 3.960 -0.001 0.000 0.251 192 G HA3 0.614 4.574 3.960 -0.001 0.000 0.251 192 G C 0.636 175.647 174.900 0.186 0.000 1.224 192 G CA 0.456 45.627 45.100 0.118 0.000 0.891 192 G HN 1.309 nan 8.290 nan 0.000 0.561 193 G N -1.492 107.424 108.800 0.193 0.000 2.417 193 G HA2 0.584 4.544 3.960 -0.001 0.000 0.334 193 G HA3 0.584 4.544 3.960 -0.001 0.000 0.334 193 G C -1.444 173.745 174.900 0.481 0.000 1.150 193 G CA -0.503 44.787 45.100 0.317 0.000 0.923 193 G HN 0.862 nan 8.290 nan 0.000 0.485 194 L N 1.351 122.809 121.223 0.392 0.000 2.409 194 L HA 0.815 5.155 4.340 -0.001 0.000 0.272 194 L C -1.157 175.618 176.870 -0.158 0.000 0.980 194 L CA -0.814 54.067 54.840 0.069 0.000 0.826 194 L CB 1.801 43.647 42.059 -0.354 0.000 1.268 194 L HN 0.567 nan 8.230 nan 0.000 0.407 198 F N -1.148 118.384 119.950 -0.697 0.000 3.090 198 F HA 0.912 5.439 4.527 -0.001 0.000 0.324 198 F C -2.294 173.316 175.800 -0.318 0.000 1.189 198 F CA -1.898 55.773 58.000 -0.549 0.000 0.907 198 F CB 0.228 39.004 39.000 -0.372 0.000 1.445 198 F HN 0.480 nan 8.300 nan 0.000 0.500 199 F N 1.305 121.323 119.950 0.114 0.000 2.436 199 F HA 0.743 5.270 4.527 -0.001 0.000 0.340 199 F C 0.469 176.309 175.800 0.067 0.000 1.113 199 F CA -0.918 57.078 58.000 -0.006 0.000 1.022 199 F CB 1.496 40.527 39.000 0.052 0.000 1.128 199 F HN 0.655 nan 8.300 nan 0.000 0.466 200 S N 0.799 116.486 115.700 -0.022 0.000 2.798 200 S HA 0.974 5.443 4.470 -0.001 0.000 0.312 200 S C -0.178 174.274 174.600 -0.246 0.000 1.122 200 S CA -0.039 57.998 58.200 -0.271 0.000 0.949 200 S CB 1.790 64.359 63.200 -1.053 0.000 1.235 200 S HN 1.066 nan 8.310 nan 0.000 0.552 201 G N 0.351 108.903 108.800 -0.414 0.000 2.320 201 G HA2 0.348 4.308 3.960 -0.001 0.000 0.296 201 G HA3 0.348 4.308 3.960 -0.001 0.000 0.296 201 G C -2.764 172.093 174.900 -0.072 0.000 1.306 201 G CA -0.495 44.555 45.100 -0.082 0.000 0.836 201 G HN 0.419 nan 8.290 nan 0.000 0.517 202 P HA 0.100 nan 4.420 nan 0.000 0.225 202 P C 0.604 177.910 177.300 0.010 0.000 1.156 202 P CA 1.271 64.412 63.100 0.068 0.000 0.787 202 P CB 0.307 32.066 31.700 0.100 0.000 0.802 203 S N -1.257 114.436 115.700 -0.013 0.000 2.556 203 S HA 0.422 4.891 4.470 -0.001 0.000 0.271 203 S C -0.841 173.706 174.600 -0.089 0.000 1.135 203 S CA -1.014 57.158 58.200 -0.046 0.000 0.858 203 S CB 1.170 64.351 63.200 -0.031 0.000 1.114 203 S HN -0.017 nan 8.310 nan 0.000 0.468 204 L N 2.433 123.561 121.223 -0.159 0.000 2.407 204 L HA 0.386 4.725 4.340 -0.001 0.000 0.282 204 L C 0.010 176.778 176.870 -0.169 0.000 1.110 204 L CA 0.419 55.085 54.840 -0.290 0.000 0.863 204 L CB -0.330 41.433 42.059 -0.493 0.000 1.207 204 L HN 0.946 nan 8.230 nan 0.000 0.454 205 E N 5.935 126.082 120.200 -0.088 0.000 2.413 205 E HA 0.616 4.965 4.350 -0.001 0.000 0.277 205 E C -2.929 173.670 176.600 -0.002 0.000 0.958 205 E CA -2.086 54.304 56.400 -0.018 0.000 0.779 205 E CB 1.950 31.636 29.700 -0.023 0.000 1.278 205 E HN 0.157 nan 8.360 nan 0.000 0.456 209 H N 6.690 125.099 119.070 -1.102 0.000 3.129 209 H HA 0.309 4.865 4.556 -0.001 0.000 0.342 209 H C -2.706 172.119 175.328 -0.838 0.000 1.092 209 H CA -1.611 53.953 56.048 -0.807 0.000 1.310 209 H CB 3.005 32.662 29.762 -0.175 0.000 1.932 209 H HN 0.479 nan 8.280 nan 0.000 0.507 210 P HA -0.177 nan 4.420 nan 0.000 0.216 210 P C 1.562 178.805 177.300 -0.094 0.000 1.154 210 P CA 1.205 64.160 63.100 -0.241 0.000 0.865 210 P CB 0.503 32.193 31.700 -0.017 0.000 0.789 211 V N -1.422 118.468 119.914 -0.040 0.000 2.244 211 V HA 0.031 4.151 4.120 -0.001 0.000 0.244 211 V C 1.194 177.127 176.094 -0.267 0.000 1.042 211 V CA 1.926 64.007 62.300 -0.365 0.000 1.006 211 V CB -1.132 30.109 31.823 -0.969 0.000 0.641 211 V HN 0.231 nan 8.190 nan 0.000 0.446 212 A N -1.959 120.750 122.820 -0.185 0.000 2.540 212 A HA 0.540 4.860 4.320 -0.001 0.000 0.291 212 A C -0.222 177.393 177.584 0.051 0.000 1.083 212 A CA -0.307 51.643 52.037 -0.145 0.000 0.650 212 A CB 0.322 19.153 19.000 -0.283 0.000 1.292 212 A HN 0.079 nan 8.150 nan 0.000 0.435 213 T N 1.443 116.020 114.554 0.038 0.000 2.891 213 T HA 0.423 4.773 4.350 -0.001 0.000 0.296 213 T C 0.564 175.305 174.700 0.068 0.000 1.025 213 T CA 1.135 63.227 62.100 -0.013 0.000 1.149 213 T CB 0.160 68.969 68.868 -0.099 0.000 1.007 213 T HN 1.526 nan 8.240 nan 0.000 0.528 214 A N 2.856 125.622 122.820 -0.090 0.000 2.309 214 A HA 0.829 5.149 4.320 -0.001 0.000 0.317 214 A C -1.374 176.053 177.584 -0.261 0.000 1.134 214 A CA -0.796 51.221 52.037 -0.033 0.000 0.866 214 A CB 1.011 20.049 19.000 0.065 0.000 1.329 214 A HN 0.779 nan 8.150 nan 0.000 0.477 215 Y N -0.419 120.010 120.300 0.216 0.000 2.477 215 Y HA 0.534 5.083 4.550 -0.001 0.000 0.347 215 Y C 0.333 176.400 175.900 0.278 0.000 0.981 215 Y CA -0.582 57.628 58.100 0.183 0.000 1.033 215 Y CB 1.946 40.502 38.460 0.161 0.000 1.245 215 Y HN 0.616 nan 8.280 nan 0.000 0.455 216 R N 1.614 122.266 120.500 0.253 0.000 2.265 216 R HA 0.302 4.642 4.340 -0.001 0.000 0.319 216 R C -1.736 174.624 176.300 0.100 0.000 1.006 216 R CA -0.549 55.693 56.100 0.236 0.000 0.880 216 R CB 1.055 31.419 30.300 0.107 0.000 1.077 216 R HN 0.648 nan 8.270 nan 0.000 0.454 217 W N 4.553 125.931 121.300 0.130 0.000 2.411 217 W HA 0.350 5.009 4.660 -0.001 0.000 0.317 217 W C -2.149 174.352 176.519 -0.030 0.000 1.030 217 W CA -2.129 55.230 57.345 0.023 0.000 1.239 217 W CB 1.485 30.896 29.460 -0.082 0.000 1.304 217 W HN 0.382 nan 8.180 nan 0.000 0.437 218 P HA -0.023 nan 4.420 nan 0.000 0.272 218 P C 0.907 178.225 177.300 0.029 0.000 1.223 218 P CA -0.298 62.785 63.100 -0.028 0.000 0.784 218 P CB 0.930 32.606 31.700 -0.040 0.000 0.923 219 L N 5.802 127.014 121.223 -0.017 0.000 2.013 219 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 219 L C -0.954 175.921 176.870 0.008 0.000 1.073 219 L CA 2.751 57.596 54.840 0.008 0.000 0.753 219 L CB -2.135 39.938 42.059 0.023 0.000 0.890 219 L HN 0.413 nan 8.230 nan 0.000 0.432 220 P HA -0.170 nan 4.420 nan 0.000 0.214 220 P C 1.351 178.673 177.300 0.038 0.000 1.163 220 P CA 1.523 64.635 63.100 0.021 0.000 0.889 220 P CB 0.035 31.746 31.700 0.019 0.000 0.790 221 E N -0.900 119.343 120.200 0.071 0.000 2.058 221 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 221 E C 1.874 178.601 176.600 0.211 0.000 0.997 221 E CA 0.877 57.367 56.400 0.150 0.000 0.801 221 E CB -1.281 28.513 29.700 0.157 0.000 0.746 221 E HN 0.095 nan 8.360 nan 0.000 0.450 222 L N 0.282 121.601 121.223 0.161 0.000 2.056 222 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 222 L C 2.030 178.801 176.870 -0.164 0.000 1.078 222 L CA 2.013 56.785 54.840 -0.115 0.000 0.749 222 L CB -0.914 40.932 42.059 -0.354 0.000 0.901 222 L HN 0.110 nan 8.230 nan 0.000 0.433 223 A N -0.957 121.806 122.820 -0.096 0.000 1.908 223 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 223 A C 2.279 179.840 177.584 -0.039 0.000 1.181 223 A CA 1.850 53.844 52.037 -0.072 0.000 0.627 223 A CB -0.758 18.221 19.000 -0.035 0.000 0.818 223 A HN 0.569 nan 8.150 nan 0.000 0.445 224 Q N -0.149 119.644 119.800 -0.012 0.000 2.124 224 Q HA -0.011 4.329 4.340 -0.001 0.000 0.202 224 Q C 2.002 177.999 176.000 -0.006 0.000 0.977 224 Q CA 2.066 57.870 55.803 0.002 0.000 0.850 224 Q CB -0.635 28.115 28.738 0.021 0.000 0.901 224 Q HN 0.561 nan 8.270 nan 0.000 0.429 225 A N -0.151 122.654 122.820 -0.025 0.000 1.930 225 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 225 A C 2.093 179.642 177.584 -0.058 0.000 1.175 225 A CA 1.238 53.241 52.037 -0.056 0.000 0.627 225 A CB -0.643 18.268 19.000 -0.150 0.000 0.815 225 A HN 0.438 nan 8.150 nan 0.000 0.443 226 L N -0.674 120.506 121.223 -0.071 0.000 2.056 226 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 226 L C 2.597 179.522 176.870 0.092 0.000 1.078 226 L CA 1.546 56.398 54.840 0.019 0.000 0.749 226 L CB -0.510 41.521 42.059 -0.047 0.000 0.901 226 L HN 0.455 nan 8.230 nan 0.000 0.433 227 E N -0.682 119.540 120.200 0.037 0.000 2.110 227 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 227 E C 2.066 178.670 176.600 0.007 0.000 0.988 227 E CA 1.644 58.061 56.400 0.029 0.000 0.804 227 E CB -0.118 29.590 29.700 0.014 0.000 0.745 227 E HN 0.434 nan 8.360 nan 0.000 0.458 228 T N 0.651 115.206 114.554 0.002 0.000 2.867 228 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 228 T C 1.797 176.486 174.700 -0.019 0.000 1.057 228 T CA 1.078 63.173 62.100 -0.009 0.000 1.136 228 T CB -0.038 68.827 68.868 -0.006 0.000 0.874 228 T HN 0.202 nan 8.240 nan 0.000 0.466 229 A N 0.254 123.073 122.820 -0.001 0.000 2.238 229 A HA 0.501 4.820 4.320 -0.001 0.000 0.208 229 A C 1.786 179.289 177.584 -0.135 0.000 1.177 229 A CA 0.828 52.857 52.037 -0.013 0.000 0.804 229 A CB -0.569 18.487 19.000 0.094 0.000 0.823 229 A HN 0.713 nan 8.150 nan 0.000 0.482 230 G N -2.344 106.376 108.800 -0.132 0.000 2.131 230 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.201 230 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.201 230 G C -0.257 174.423 174.900 -0.366 0.000 1.000 230 G CA -0.045 44.909 45.100 -0.244 0.000 0.680 230 G HN 0.273 nan 8.290 nan 0.000 0.514 231 F N 0.415 120.347 119.950 -0.031 0.000 2.508 231 F HA 0.669 5.196 4.527 -0.001 0.000 0.325 231 F C 0.516 176.300 175.800 -0.026 0.000 1.090 231 F CA -0.719 57.265 58.000 -0.027 0.000 0.945 231 F CB 1.976 40.947 39.000 -0.047 0.000 1.156 231 F HN 0.053 nan 8.300 nan 0.000 0.463 232 Q N 2.027 121.954 119.800 0.211 0.000 2.333 232 Q HA 0.487 4.826 4.340 -0.001 0.000 0.268 232 Q C -1.126 174.933 176.000 0.099 0.000 1.007 232 Q CA -0.942 54.928 55.803 0.111 0.000 0.810 232 Q CB 2.680 31.464 28.738 0.077 0.000 1.264 232 Q HN 0.369 nan 8.270 nan 0.000 0.452 233 V N 2.769 122.715 119.914 0.053 0.000 2.479 233 V HA -0.007 4.113 4.120 -0.001 0.000 0.281 233 V C 1.286 177.405 176.094 0.042 0.000 1.031 233 V CA 0.738 63.055 62.300 0.029 0.000 1.038 233 V CB 0.698 32.518 31.823 -0.005 0.000 0.981 233 V HN 1.000 nan 8.190 nan 0.000 0.478 234 T N 0.047 114.637 114.554 0.060 0.000 3.037 234 T HA 0.191 4.540 4.350 -0.001 0.000 0.252 234 T C 0.600 175.340 174.700 0.066 0.000 1.073 234 T CA 0.473 62.616 62.100 0.070 0.000 1.091 234 T CB 0.253 69.181 68.868 0.099 0.000 0.935 234 T HN 0.823 nan 8.240 nan 0.000 0.488 235 S N 0.581 116.319 115.700 0.063 0.000 2.567 235 S HA 0.659 5.129 4.470 -0.001 0.000 0.270 235 S C -1.138 173.470 174.600 0.014 0.000 1.152 235 S CA -0.360 57.871 58.200 0.051 0.000 0.835 235 S CB 1.769 65.062 63.200 0.154 0.000 1.115 235 S HN 0.980 nan 8.310 nan 0.000 0.459 236 S N 0.575 116.206 115.700 -0.114 0.000 2.550 236 S HA 0.827 5.296 4.470 -0.001 0.000 0.270 236 S C -1.766 172.559 174.600 -0.459 0.000 1.145 236 S CA -0.797 57.313 58.200 -0.150 0.000 0.852 236 S CB 1.185 64.346 63.200 -0.064 0.000 1.119 236 S HN 1.010 nan 8.310 nan 0.000 0.465 237 H N -0.413 118.440 119.070 -0.361 0.000 2.974 237 H HA 0.764 5.320 4.556 -0.001 0.000 0.366 237 H C -1.755 173.534 175.328 -0.066 0.000 1.155 237 H CA -0.245 55.629 56.048 -0.289 0.000 1.186 237 H CB 1.543 30.985 29.762 -0.534 0.000 1.799 237 H HN 0.833 nan 8.280 nan 0.000 0.541 238 W N 2.700 123.984 121.300 -0.026 0.000 3.953 238 W HA 0.274 4.934 4.660 -0.001 0.000 0.286 238 W C -1.966 174.575 176.519 0.036 0.000 1.256 238 W CA -0.616 56.731 57.345 0.003 0.000 1.244 238 W CB 1.400 30.844 29.460 -0.028 0.000 1.262 238 W HN 0.534 nan 8.180 nan 0.000 0.522 239 D N 7.747 127.840 120.400 -0.511 0.000 2.373 239 D HA 0.347 4.986 4.640 -0.001 0.000 0.227 239 D C -1.011 174.504 176.300 -1.309 0.000 1.091 239 D CA -2.258 51.354 54.000 -0.647 0.000 0.840 239 D CB 2.275 42.932 40.800 -0.239 0.000 1.060 239 D HN 0.188 nan 8.370 nan 0.000 0.502 240 P HA -0.181 nan 4.420 nan 0.000 0.221 240 P C 1.128 177.988 177.300 -0.733 0.000 1.141 240 P CA 0.702 62.935 63.100 -1.445 0.000 0.794 240 P CB 0.549 31.745 31.700 -0.840 0.000 0.764 241 R N -1.407 118.607 120.500 -0.810 0.000 2.115 241 R HA 0.079 4.419 4.340 -0.001 0.000 0.226 241 R C 0.646 176.518 176.300 -0.714 0.000 1.100 241 R CA 0.923 56.508 56.100 -0.859 0.000 0.980 241 R CB -0.185 29.289 30.300 -1.378 0.000 0.875 241 R HN 0.185 nan 8.270 nan 0.000 0.445 242 F N -0.822 119.109 119.950 -0.032 0.000 2.561 242 F HA 0.373 4.899 4.527 -0.000 0.000 0.321 242 F C -1.484 174.538 175.800 0.370 0.000 1.065 242 F CA -3.202 54.886 58.000 0.148 0.000 0.934 242 F CB 1.092 40.183 39.000 0.151 0.000 1.215 242 F HN -0.218 nan 8.300 nan 0.000 0.471 243 P HA -0.095 nan 4.420 nan 0.000 0.222 243 P C -0.116 177.513 177.300 0.549 0.000 1.153 243 P CA 1.014 64.416 63.100 0.503 0.000 0.798 243 P CB -0.105 31.681 31.700 0.144 0.000 0.796 244 H N 1.106 120.479 119.070 0.505 0.000 3.094 244 H HA 0.339 4.894 4.556 -0.001 0.000 0.320 244 H C 0.697 176.220 175.328 0.325 0.000 1.000 244 H CA 0.928 57.244 56.048 0.447 0.000 1.413 244 H CB -0.126 29.859 29.762 0.372 0.000 1.405 244 H HN 0.259 nan 8.280 nan 0.000 0.586 245 A N 2.802 125.626 122.820 0.007 0.000 2.602 245 A HA 0.699 5.019 4.320 -0.001 0.000 0.290 245 A C -1.677 175.649 177.584 -0.430 0.000 1.114 245 A CA -0.802 51.074 52.037 -0.268 0.000 0.683 245 A CB 1.454 19.913 19.000 -0.901 0.000 1.281 245 A HN 0.724 nan 8.150 nan 0.000 0.416 246 Y N -1.689 118.437 120.300 -0.289 0.000 2.677 246 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 246 Y C -1.453 174.554 175.900 0.177 0.000 1.196 246 Y CA -1.574 56.471 58.100 -0.092 0.000 1.059 246 Y CB 0.820 39.189 38.460 -0.151 0.000 1.315 246 Y HN 1.498 nan 8.280 nan 0.000 0.455 247 L N -0.723 120.630 121.223 0.216 0.000 2.710 247 L HA 0.933 5.272 4.340 -0.001 0.000 0.260 247 L C -0.888 176.014 176.870 0.052 0.000 0.993 247 L CA -0.595 54.305 54.840 0.101 0.000 0.877 247 L CB 1.744 43.843 42.059 0.068 0.000 1.461 247 L HN 1.015 nan 8.230 nan 0.000 0.413 248 T N -0.993 113.595 114.554 0.057 0.000 2.912 248 T HA 1.017 5.366 4.350 -0.001 0.000 0.288 248 T C -0.240 174.482 174.700 0.037 0.000 1.030 248 T CA -0.073 62.053 62.100 0.043 0.000 1.020 248 T CB 1.762 70.729 68.868 0.166 0.000 1.056 248 T HN 1.624 nan 8.240 nan 0.000 0.480 249 A N 1.187 124.033 122.820 0.043 0.000 2.587 249 A HA 0.781 5.101 4.320 -0.001 0.000 0.293 249 A C -1.065 176.630 177.584 0.186 0.000 1.087 249 A CA -0.960 51.117 52.037 0.067 0.000 0.692 249 A CB 1.711 20.674 19.000 -0.061 0.000 1.291 249 A HN 1.025 nan 8.150 nan 0.000 0.407 250 E N 1.055 121.399 120.200 0.239 0.000 2.210 250 E HA 0.623 4.973 4.350 -0.001 0.000 0.266 250 E C -0.145 176.636 176.600 0.302 0.000 0.883 250 E CA -0.765 55.786 56.400 0.251 0.000 0.761 250 E CB 1.713 31.503 29.700 0.149 0.000 1.156 250 E HN 1.090 nan 8.360 nan 0.000 0.412 251 A N 3.555 126.544 122.820 0.282 0.000 2.520 251 A HA 0.199 4.519 4.320 -0.001 0.000 0.245 251 A C 0.358 177.914 177.584 -0.047 0.000 1.072 251 A CA -0.022 52.016 52.037 0.001 0.000 0.761 251 A CB 0.408 19.403 19.000 -0.008 0.000 1.004 251 A HN 0.680 nan 8.150 nan 0.000 0.499 252 S N 0.857 116.477 115.700 -0.134 0.000 2.612 252 S HA 0.381 4.850 4.470 -0.001 0.000 0.253 252 S C 0.533 175.092 174.600 -0.068 0.000 1.346 252 S CA -0.332 57.822 58.200 -0.077 0.000 0.976 252 S CB 0.052 63.197 63.200 -0.092 0.000 0.949 252 S HN 0.518 nan 8.310 nan 0.000 0.584 253 L N 0.000 121.195 121.223 -0.046 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502