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 3coh_1_A DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKNSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDSTRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKKVIHRDI KPENLLLGSA GELKIADXXX DATA SEQUENCE XXXXXXXXXX XLCGTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQDT YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS S 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 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.093 176.519 -0.710 0.000 1.175 128 W CA 0.000 57.112 57.345 -0.389 0.000 1.226 128 W CB 0.000 29.307 29.460 -0.254 0.000 1.126 129 A N 1.909 124.315 122.820 -0.689 0.000 2.586 129 A HA 0.588 4.908 4.320 0.000 0.000 0.290 129 A C -0.490 176.757 177.584 -0.561 0.000 1.086 129 A CA -0.439 51.103 52.037 -0.826 0.000 0.665 129 A CB 1.161 19.977 19.000 -0.307 0.000 1.279 129 A HN 0.705 nan 8.150 nan 0.000 0.423 130 L N -0.054 121.028 121.223 -0.234 0.000 2.131 130 L HA -0.022 4.318 4.340 0.000 0.000 0.210 130 L C 1.746 178.638 176.870 0.038 0.000 1.092 130 L CA 2.526 57.360 54.840 -0.011 0.000 0.759 130 L CB -0.494 41.495 42.059 -0.118 0.000 0.903 130 L HN 0.845 nan 8.230 nan 0.000 0.435 131 E N -0.630 119.535 120.200 -0.058 0.000 2.482 131 E HA -0.094 4.256 4.350 0.000 0.000 0.196 131 E C 0.970 177.493 176.600 -0.128 0.000 1.047 131 E CA 0.570 56.931 56.400 -0.065 0.000 0.869 131 E CB -0.151 29.509 29.700 -0.067 0.000 0.836 131 E HN 0.486 nan 8.360 nan 0.000 0.520 132 D N -0.253 119.996 120.400 -0.252 0.000 2.319 132 D HA 0.037 4.677 4.640 0.000 0.000 0.230 132 D C -0.564 175.285 176.300 -0.752 0.000 1.094 132 D CA 0.426 54.137 54.000 -0.481 0.000 0.856 132 D CB 0.118 40.557 40.800 -0.601 0.000 0.915 132 D HN 0.127 nan 8.370 nan 0.000 0.517 133 F N 0.504 120.408 119.950 -0.076 0.000 2.561 133 F HA 0.245 4.772 4.527 0.000 0.000 0.313 133 F C 0.367 176.138 175.800 -0.048 0.000 1.126 133 F CA -1.065 56.903 58.000 -0.054 0.000 0.918 133 F CB 1.797 40.761 39.000 -0.060 0.000 1.199 133 F HN -0.377 nan 8.300 nan 0.000 0.444 134 E N 4.066 124.351 120.200 0.143 0.000 2.105 134 E HA 0.291 4.641 4.350 0.000 0.000 0.285 134 E C -0.612 176.028 176.600 0.066 0.000 1.055 134 E CA -0.506 55.938 56.400 0.072 0.000 0.843 134 E CB 0.799 30.525 29.700 0.042 0.000 1.067 134 E HN 0.253 nan 8.360 nan 0.000 0.398 135 I N 3.095 123.675 120.570 0.017 0.000 2.395 135 I HA 0.220 4.390 4.170 0.000 0.000 0.289 135 I C 1.032 177.132 176.117 -0.028 0.000 1.023 135 I CA 0.120 61.397 61.300 -0.039 0.000 1.350 135 I CB 0.544 38.443 38.000 -0.167 0.000 1.409 135 I HN 0.555 nan 8.210 nan 0.000 0.507 136 G N 6.700 115.507 108.800 0.012 0.000 3.099 136 G HA2 0.365 4.325 3.960 0.000 0.000 0.151 136 G HA3 0.365 4.325 3.960 0.000 0.000 0.151 136 G C 0.059 175.026 174.900 0.112 0.000 1.265 136 G CA -0.586 44.536 45.100 0.037 0.000 0.981 136 G HN 0.383 nan 8.290 nan 0.000 0.601 137 R N 1.284 121.850 120.500 0.110 0.000 2.594 137 R HA 0.249 4.589 4.340 0.000 0.000 0.272 137 R C -2.202 174.226 176.300 0.213 0.000 1.074 137 R CA -1.440 54.748 56.100 0.147 0.000 1.105 137 R CB 0.737 31.089 30.300 0.086 0.000 1.008 137 R HN 0.300 nan 8.270 nan 0.000 0.472 138 P HA 0.095 nan 4.420 nan 0.000 0.275 138 P C 0.138 177.421 177.300 -0.028 0.000 1.227 138 P CA 0.001 63.083 63.100 -0.031 0.000 0.781 138 P CB 0.734 32.373 31.700 -0.103 0.000 0.906 139 L N 1.144 122.327 121.223 -0.067 0.000 2.537 139 L HA 0.407 4.747 4.340 0.000 0.000 0.224 139 L C 1.271 178.126 176.870 -0.024 0.000 1.065 139 L CA 0.510 55.353 54.840 0.006 0.000 0.860 139 L CB 0.053 42.154 42.059 0.070 0.000 1.086 139 L HN 0.535 nan 8.230 nan 0.000 0.482 140 G N -0.227 108.521 108.800 -0.087 0.000 2.703 140 G HA2 0.334 4.294 3.960 0.000 0.000 0.294 140 G HA3 0.334 4.294 3.960 0.000 0.000 0.294 140 G C -1.732 173.097 174.900 -0.119 0.000 1.451 140 G CA -0.427 44.626 45.100 -0.078 0.000 0.869 140 G HN -0.256 nan 8.290 nan 0.000 0.516 141 K N 0.942 121.288 120.400 -0.090 0.000 2.507 141 K HA 0.532 4.852 4.320 0.000 0.000 0.253 141 K C 0.328 176.880 176.600 -0.081 0.000 0.969 141 K CA -0.492 55.742 56.287 -0.088 0.000 0.908 141 K CB 1.233 33.691 32.500 -0.070 0.000 1.127 141 K HN 0.695 nan 8.250 nan 0.000 0.437 142 G N 2.214 110.971 108.800 -0.071 0.000 2.502 142 G HA2 0.129 4.089 3.960 0.000 0.000 0.305 142 G HA3 0.129 4.089 3.960 0.000 0.000 0.305 142 G C 0.585 175.409 174.900 -0.127 0.000 1.190 142 G CA -0.410 44.639 45.100 -0.084 0.000 0.933 142 G HN 0.599 nan 8.290 nan 0.000 0.503 143 K N -0.394 119.858 120.400 -0.246 0.000 2.015 143 K HA -0.162 4.158 4.320 0.000 0.000 0.216 143 K C 1.945 178.324 176.600 -0.369 0.000 1.052 143 K CA 1.884 57.912 56.287 -0.432 0.000 0.937 143 K CB -0.253 31.751 32.500 -0.826 0.000 0.719 143 K HN 0.456 nan 8.250 nan 0.000 0.446 144 F N -0.439 119.508 119.950 -0.005 0.000 2.569 144 F HA 0.179 4.706 4.527 0.000 0.000 0.295 144 F C 1.250 177.116 175.800 0.110 0.000 1.115 144 F CA 0.496 58.513 58.000 0.029 0.000 1.450 144 F CB 0.410 39.411 39.000 0.002 0.000 1.107 144 F HN 0.112 nan 8.300 nan 0.000 0.563 145 G N -0.888 108.042 108.800 0.216 0.000 2.328 145 G HA2 0.150 4.110 3.960 0.000 0.000 0.295 145 G HA3 0.150 4.110 3.960 0.000 0.000 0.295 145 G C -1.576 173.374 174.900 0.083 0.000 1.413 145 G CA -1.059 44.179 45.100 0.230 0.000 0.817 145 G HN -0.111 nan 8.290 nan 0.000 0.546 146 N N -1.188 117.546 118.700 0.057 0.000 2.476 146 N HA 0.557 5.297 4.740 0.000 0.000 0.275 146 N C -0.738 174.652 175.510 -0.200 0.000 1.190 146 N CA -0.335 52.628 53.050 -0.145 0.000 0.977 146 N CB 2.564 40.845 38.487 -0.344 0.000 1.200 146 N HN 0.660 nan 8.380 nan 0.000 0.515 147 V N 1.368 121.105 119.914 -0.295 0.000 2.540 147 V HA 0.538 4.658 4.120 0.000 0.000 0.302 147 V C -1.697 174.206 176.094 -0.317 0.000 1.035 147 V CA -0.439 61.746 62.300 -0.192 0.000 0.873 147 V CB 0.737 32.522 31.823 -0.063 0.000 0.992 147 V HN 0.503 nan 8.190 nan 0.000 0.428 148 Y N 5.017 125.327 120.300 0.016 0.000 2.485 148 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 148 Y C -0.120 175.772 175.900 -0.014 0.000 0.998 148 Y CA -0.957 57.149 58.100 0.009 0.000 1.059 148 Y CB 2.005 40.468 38.460 0.005 0.000 1.234 148 Y HN 0.715 nan 8.280 nan 0.000 0.461 149 L N 2.787 124.085 121.223 0.125 0.000 2.397 149 L HA 0.756 5.096 4.340 0.000 0.000 0.271 149 L C -0.295 176.566 176.870 -0.015 0.000 1.148 149 L CA -0.017 54.793 54.840 -0.050 0.000 0.825 149 L CB 0.006 41.982 42.059 -0.139 0.000 1.117 149 L HN 0.768 nan 8.230 nan 0.000 0.456 150 A N 5.411 128.197 122.820 -0.057 0.000 2.599 150 A HA 0.816 5.136 4.320 0.000 0.000 0.290 150 A C -1.061 176.558 177.584 0.058 0.000 1.101 150 A CA -0.831 51.218 52.037 0.021 0.000 0.674 150 A CB 1.354 20.386 19.000 0.054 0.000 1.277 150 A HN 0.606 nan 8.150 nan 0.000 0.419 151 R N 0.867 121.438 120.500 0.119 0.000 2.621 151 R HA 0.375 4.715 4.340 0.000 0.000 0.292 151 R C -1.015 175.420 176.300 0.223 0.000 0.969 151 R CA -0.769 55.421 56.100 0.150 0.000 0.887 151 R CB 2.093 32.438 30.300 0.073 0.000 1.180 151 R HN 0.811 nan 8.270 nan 0.000 0.450 152 E N 3.220 123.567 120.200 0.245 0.000 2.299 152 E HA -0.007 4.343 4.350 0.000 0.000 0.272 152 E C 0.246 176.843 176.600 -0.006 0.000 1.043 152 E CA 0.323 56.764 56.400 0.068 0.000 0.895 152 E CB 0.884 30.620 29.700 0.060 0.000 1.011 152 E HN 0.438 nan 8.360 nan 0.000 0.432 153 K N 3.490 123.834 120.400 -0.093 0.000 2.044 153 K HA -0.256 4.065 4.320 0.000 0.000 0.210 153 K C 1.771 178.345 176.600 -0.043 0.000 1.049 153 K CA 2.063 58.315 56.287 -0.059 0.000 0.927 153 K CB -0.070 32.376 32.500 -0.090 0.000 0.713 153 K HN 0.467 nan 8.250 nan 0.000 0.443 154 N N -0.020 118.642 118.700 -0.063 0.000 2.039 154 N HA -0.158 4.582 4.740 0.000 0.000 0.193 154 N C 1.726 177.231 175.510 -0.009 0.000 1.044 154 N CA 2.091 55.115 53.050 -0.042 0.000 0.847 154 N CB 0.071 38.522 38.487 -0.059 0.000 1.030 154 N HN 0.148 nan 8.380 nan 0.000 0.422 155 S N -1.053 114.658 115.700 0.018 0.000 2.486 155 S HA 0.143 4.613 4.470 0.000 0.000 0.220 155 S C 0.304 174.952 174.600 0.079 0.000 1.011 155 S CA 0.065 58.300 58.200 0.058 0.000 0.921 155 S CB 0.194 63.453 63.200 0.099 0.000 0.785 155 S HN 0.212 nan 8.310 nan 0.000 0.517 156 K N 0.317 120.766 120.400 0.081 0.000 3.167 156 K HA -0.170 4.150 4.320 0.000 0.000 0.272 156 K C -0.576 176.094 176.600 0.116 0.000 1.137 156 K CA 0.455 56.789 56.287 0.079 0.000 0.800 156 K CB -2.678 29.845 32.500 0.038 0.000 1.253 156 K HN 0.633 nan 8.250 nan 0.000 0.497 157 F N 1.364 121.327 119.950 0.020 0.000 2.471 157 F HA 0.295 4.822 4.527 0.000 0.000 0.365 157 F C 0.992 176.824 175.800 0.052 0.000 1.095 157 F CA -0.638 57.379 58.000 0.029 0.000 1.174 157 F CB 0.418 39.428 39.000 0.017 0.000 1.105 157 F HN 0.058 nan 8.300 nan 0.000 0.535 158 I N 7.387 127.858 120.570 -0.164 0.000 2.588 158 I HA 0.191 4.362 4.170 0.000 0.000 0.283 158 I C -0.489 175.673 176.117 0.075 0.000 1.119 158 I CA -0.046 61.215 61.300 -0.066 0.000 1.419 158 I CB 0.697 38.619 38.000 -0.130 0.000 1.394 158 I HN 0.610 nan 8.210 nan 0.000 0.562 159 L N 4.488 125.801 121.223 0.150 0.000 2.933 159 L HA 0.925 5.266 4.340 0.000 0.000 0.271 159 L C -1.086 175.871 176.870 0.145 0.000 1.071 159 L CA -0.873 54.147 54.840 0.299 0.000 0.938 159 L CB 1.550 43.885 42.059 0.460 0.000 1.534 159 L HN 0.456 nan 8.230 nan 0.000 0.396 160 A N 1.057 123.997 122.820 0.199 0.000 2.318 160 A HA 0.787 5.107 4.320 0.000 0.000 0.317 160 A C -1.068 176.548 177.584 0.054 0.000 1.159 160 A CA -0.400 51.718 52.037 0.135 0.000 0.799 160 A CB 1.017 20.137 19.000 0.199 0.000 1.194 160 A HN 0.780 nan 8.150 nan 0.000 0.479 161 L N 2.906 124.143 121.223 0.023 0.000 2.294 161 L HA 0.415 4.755 4.340 0.000 0.000 0.283 161 L C -0.127 176.766 176.870 0.039 0.000 1.015 161 L CA -0.411 54.401 54.840 -0.046 0.000 0.831 161 L CB 1.212 43.196 42.059 -0.126 0.000 1.217 161 L HN 0.837 nan 8.230 nan 0.000 0.420 162 K N 4.037 124.431 120.400 -0.012 0.000 2.248 162 K HA 0.450 4.770 4.320 0.000 0.000 0.281 162 K C -1.151 175.417 176.600 -0.053 0.000 1.054 162 K CA -0.520 55.757 56.287 -0.017 0.000 0.903 162 K CB 1.252 33.729 32.500 -0.039 0.000 1.077 162 K HN 0.380 nan 8.250 nan 0.000 0.474 163 V N 6.429 126.324 119.914 -0.032 0.000 2.394 163 V HA 0.397 4.517 4.120 0.000 0.000 0.282 163 V C -0.266 175.702 176.094 -0.211 0.000 1.031 163 V CA -0.827 61.352 62.300 -0.201 0.000 0.881 163 V CB 1.098 32.860 31.823 -0.101 0.000 0.982 163 V HN 0.676 nan 8.190 nan 0.000 0.451 164 L N 4.601 125.624 121.223 -0.333 0.000 2.362 164 L HA 0.588 4.928 4.340 0.000 0.000 0.275 164 L C -0.871 175.850 176.870 -0.247 0.000 0.998 164 L CA -0.379 54.372 54.840 -0.149 0.000 0.820 164 L CB 1.992 43.982 42.059 -0.114 0.000 1.270 164 L HN 0.441 nan 8.230 nan 0.000 0.415 165 F N 2.277 122.193 119.950 -0.058 0.000 2.438 165 F HA 0.237 4.764 4.527 0.000 0.000 0.356 165 F C 1.514 177.288 175.800 -0.043 0.000 1.099 165 F CA -0.196 57.776 58.000 -0.047 0.000 1.185 165 F CB 1.007 40.007 39.000 0.000 0.000 1.115 165 F HN 0.470 nan 8.300 nan 0.000 0.526 166 K N 2.391 122.833 120.400 0.070 0.000 2.097 166 K HA -0.155 4.165 4.320 0.000 0.000 0.206 166 K C 2.120 178.753 176.600 0.055 0.000 1.049 166 K CA 1.250 57.549 56.287 0.020 0.000 0.933 166 K CB -0.149 32.350 32.500 -0.001 0.000 0.717 166 K HN 0.777 nan 8.250 nan 0.000 0.442 167 A N 1.348 124.230 122.820 0.103 0.000 1.933 167 A HA -0.215 4.105 4.320 0.000 0.000 0.218 167 A C 1.990 179.622 177.584 0.081 0.000 1.175 167 A CA 1.319 53.404 52.037 0.080 0.000 0.628 167 A CB -0.334 18.716 19.000 0.083 0.000 0.814 167 A HN 0.317 nan 8.150 nan 0.000 0.444 168 Q N -0.586 119.290 119.800 0.127 0.000 2.083 168 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 168 Q C 2.051 178.155 176.000 0.173 0.000 0.969 168 Q CA 1.088 56.988 55.803 0.162 0.000 0.838 168 Q CB -0.269 28.596 28.738 0.211 0.000 0.900 168 Q HN 0.663 nan 8.270 nan 0.000 0.436 169 L N 0.683 121.947 121.223 0.069 0.000 2.042 169 L HA -0.244 4.096 4.340 0.000 0.000 0.210 169 L C 2.058 178.880 176.870 -0.080 0.000 1.076 169 L CA 1.441 56.200 54.840 -0.136 0.000 0.749 169 L CB -0.279 41.670 42.059 -0.182 0.000 0.893 169 L HN 0.234 nan 8.230 nan 0.000 0.432 170 E N -0.602 119.585 120.200 -0.022 0.000 2.208 170 E HA -0.160 4.191 4.350 0.000 0.000 0.193 170 E C 2.132 178.739 176.600 0.012 0.000 0.988 170 E CA 0.476 56.870 56.400 -0.010 0.000 0.828 170 E CB 0.130 29.829 29.700 -0.000 0.000 0.763 170 E HN 0.224 nan 8.360 nan 0.000 0.478 171 K N 0.108 120.531 120.400 0.038 0.000 2.148 171 K HA -0.012 4.308 4.320 0.000 0.000 0.204 171 K C 1.788 178.425 176.600 0.062 0.000 1.050 171 K CA 0.966 57.283 56.287 0.049 0.000 0.942 171 K CB 0.125 32.661 32.500 0.059 0.000 0.724 171 K HN 0.072 nan 8.250 nan 0.000 0.446 172 A N -0.184 122.688 122.820 0.085 0.000 2.147 172 A HA 0.223 4.543 4.320 0.000 0.000 0.211 172 A C 1.110 178.717 177.584 0.037 0.000 1.160 172 A CA 0.891 52.989 52.037 0.103 0.000 0.781 172 A CB 0.068 19.214 19.000 0.243 0.000 0.842 172 A HN 0.314 nan 8.150 nan 0.000 0.475 173 G N -0.486 108.314 108.800 0.000 0.000 2.256 173 G HA2 -0.137 3.823 3.960 0.000 0.000 0.272 173 G HA3 -0.137 3.823 3.960 0.000 0.000 0.272 173 G C 0.585 175.472 174.900 -0.021 0.000 1.076 173 G CA 0.773 45.870 45.100 -0.004 0.000 0.882 173 G HN 1.639 nan 8.290 nan 0.000 0.497 174 V N -2.517 117.335 119.914 -0.103 0.000 3.346 174 V HA 0.376 4.496 4.120 0.000 0.000 0.309 174 V C 1.899 177.867 176.094 -0.210 0.000 1.457 174 V CA 1.059 63.254 62.300 -0.174 0.000 1.069 174 V CB 0.664 32.303 31.823 -0.307 0.000 0.944 174 V HN 0.501 nan 8.190 nan 0.000 0.449 175 E N 1.995 122.108 120.200 -0.146 0.000 2.209 175 E HA -0.352 3.998 4.350 0.000 0.000 0.196 175 E C 1.918 178.463 176.600 -0.091 0.000 0.993 175 E CA 2.147 58.466 56.400 -0.134 0.000 0.819 175 E CB -0.808 28.838 29.700 -0.091 0.000 0.745 175 E HN 0.908 nan 8.360 nan 0.000 0.477 176 H N 0.679 119.685 119.070 -0.106 0.000 2.372 176 H HA 0.037 4.593 4.556 0.000 0.000 0.301 176 H C 2.003 177.281 175.328 -0.084 0.000 1.065 176 H CA 1.317 57.315 56.048 -0.084 0.000 1.364 176 H CB -0.012 29.714 29.762 -0.060 0.000 1.406 176 H HN 0.240 nan 8.280 nan 0.000 0.521 177 Q N 0.298 119.671 119.800 -0.713 0.000 2.224 177 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 177 Q C 2.440 178.244 176.000 -0.327 0.000 0.970 177 Q CA 0.904 56.349 55.803 -0.597 0.000 0.865 177 Q CB 0.157 28.662 28.738 -0.389 0.000 0.922 177 Q HN 0.426 nan 8.270 nan 0.000 0.445 178 L N 0.580 121.635 121.223 -0.280 0.000 2.027 178 L HA -0.130 4.210 4.340 0.000 0.000 0.206 178 L C 2.149 178.893 176.870 -0.211 0.000 1.074 178 L CA 1.738 56.437 54.840 -0.235 0.000 0.745 178 L CB -0.380 41.528 42.059 -0.251 0.000 0.898 178 L HN 0.041 nan 8.230 nan 0.000 0.433 179 R N -0.919 119.464 120.500 -0.195 0.000 2.127 179 R HA -0.150 4.190 4.340 0.000 0.000 0.238 179 R C 2.406 178.627 176.300 -0.131 0.000 1.134 179 R CA 0.968 56.967 56.100 -0.168 0.000 0.975 179 R CB -0.243 29.994 30.300 -0.106 0.000 0.865 179 R HN 0.292 nan 8.270 nan 0.000 0.447 180 R N 0.965 121.382 120.500 -0.138 0.000 2.066 180 R HA -0.115 4.225 4.340 0.000 0.000 0.232 180 R C 1.945 178.200 176.300 -0.074 0.000 1.131 180 R CA 1.440 57.485 56.100 -0.092 0.000 0.955 180 R CB -0.431 29.789 30.300 -0.133 0.000 0.851 180 R HN 0.328 nan 8.270 nan 0.000 0.432 181 E N 0.044 120.183 120.200 -0.102 0.000 2.058 181 E HA -0.148 4.203 4.350 0.000 0.000 0.194 181 E C 1.872 178.430 176.600 -0.071 0.000 0.997 181 E CA 1.659 58.015 56.400 -0.073 0.000 0.801 181 E CB 0.111 29.759 29.700 -0.087 0.000 0.746 181 E HN 0.085 nan 8.360 nan 0.000 0.450 182 V N 1.196 121.037 119.914 -0.122 0.000 2.295 182 V HA -0.239 3.881 4.120 0.000 0.000 0.246 182 V C 2.251 178.285 176.094 -0.101 0.000 1.049 182 V CA 2.118 64.326 62.300 -0.153 0.000 1.024 182 V CB -0.527 31.105 31.823 -0.320 0.000 0.648 182 V HN 0.291 nan 8.190 nan 0.000 0.447 183 E N -0.325 119.831 120.200 -0.074 0.000 2.058 183 E HA -0.216 4.134 4.350 0.000 0.000 0.194 183 E C 2.234 178.877 176.600 0.072 0.000 0.997 183 E CA 1.523 57.928 56.400 0.008 0.000 0.801 183 E CB -0.092 29.644 29.700 0.061 0.000 0.746 183 E HN 0.415 nan 8.360 nan 0.000 0.450 184 I N 1.042 121.653 120.570 0.068 0.000 2.113 184 I HA -0.277 3.893 4.170 0.000 0.000 0.238 184 I C 2.459 178.635 176.117 0.099 0.000 1.070 184 I CA 1.484 62.847 61.300 0.105 0.000 1.332 184 I CB -1.296 36.743 38.000 0.065 0.000 1.044 184 I HN 0.221 nan 8.210 nan 0.000 0.402 185 Q N 0.541 120.369 119.800 0.047 0.000 2.197 185 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 185 Q C 2.330 178.357 176.000 0.045 0.000 0.984 185 Q CA 2.299 58.129 55.803 0.045 0.000 0.869 185 Q CB -0.066 28.675 28.738 0.006 0.000 0.906 185 Q HN 0.649 nan 8.270 nan 0.000 0.426 186 S N -0.529 115.171 115.700 0.001 0.000 2.423 186 S HA -0.124 4.346 4.470 0.000 0.000 0.231 186 S C 1.357 175.919 174.600 -0.063 0.000 1.014 186 S CA 0.769 58.945 58.200 -0.041 0.000 0.965 186 S CB -0.203 62.943 63.200 -0.089 0.000 0.785 186 S HN 0.413 nan 8.310 nan 0.000 0.495 187 H N 0.755 119.898 119.070 0.121 0.000 2.526 187 H HA 0.458 5.014 4.556 0.000 0.000 0.274 187 H C -0.208 175.222 175.328 0.171 0.000 0.999 187 H CA -0.075 56.049 56.048 0.127 0.000 1.157 187 H CB -0.016 29.802 29.762 0.095 0.000 1.407 187 H HN 0.388 nan 8.280 nan 0.000 0.568 188 L N 1.450 122.840 121.223 0.278 0.000 2.305 188 L HA 0.428 4.769 4.340 0.000 0.000 0.284 188 L C 0.138 177.162 176.870 0.257 0.000 1.013 188 L CA -0.377 54.687 54.840 0.374 0.000 0.819 188 L CB 1.609 43.866 42.059 0.330 0.000 1.227 188 L HN -0.138 nan 8.230 nan 0.000 0.417 189 R N 2.261 122.903 120.500 0.236 0.000 2.467 189 R HA 0.465 4.805 4.340 0.000 0.000 0.299 189 R C -1.342 174.812 176.300 -0.243 0.000 1.120 189 R CA -0.837 55.287 56.100 0.039 0.000 0.940 189 R CB 1.730 32.091 30.300 0.102 0.000 1.161 189 R HN 0.543 nan 8.270 nan 0.000 0.506 190 H N 2.261 121.116 119.070 -0.359 0.000 2.974 190 H HA 0.269 4.825 4.556 0.000 0.000 0.366 190 H C -1.870 173.350 175.328 -0.180 0.000 1.155 190 H CA -1.654 54.136 56.048 -0.431 0.000 1.186 190 H CB 2.276 31.649 29.762 -0.648 0.000 1.799 190 H HN 0.209 nan 8.280 nan 0.000 0.541 191 P HA -0.075 nan 4.420 nan 0.000 0.225 191 P C -0.093 177.204 177.300 -0.004 0.000 1.148 191 P CA 0.931 63.933 63.100 -0.163 0.000 0.779 191 P CB 0.474 32.046 31.700 -0.213 0.000 0.780 192 N N -0.323 118.490 118.700 0.189 0.000 2.234 192 N HA 0.229 4.969 4.740 0.000 0.000 0.227 192 N C 0.122 175.705 175.510 0.123 0.000 1.151 192 N CA 0.001 53.161 53.050 0.184 0.000 0.865 192 N CB 1.061 39.690 38.487 0.236 0.000 1.066 192 N HN 0.270 nan 8.380 nan 0.000 0.515 193 I N 1.192 121.823 120.570 0.102 0.000 2.466 193 I HA 0.212 4.383 4.170 0.000 0.000 0.289 193 I C -0.388 175.741 176.117 0.020 0.000 1.026 193 I CA -0.997 60.333 61.300 0.049 0.000 1.078 193 I CB 2.467 40.503 38.000 0.061 0.000 1.249 193 I HN -0.204 nan 8.210 nan 0.000 0.429 194 L N 6.189 127.410 121.223 -0.003 0.000 2.499 194 L HA 0.149 4.489 4.340 0.000 0.000 0.273 194 L C 0.354 177.184 176.870 -0.067 0.000 1.195 194 L CA 0.411 55.231 54.840 -0.034 0.000 0.882 194 L CB 0.166 42.202 42.059 -0.038 0.000 1.133 194 L HN 0.506 nan 8.230 nan 0.000 0.483 195 R N 3.785 124.203 120.500 -0.137 0.000 2.410 195 R HA 0.508 4.848 4.340 0.000 0.000 0.288 195 R C -1.332 174.728 176.300 -0.400 0.000 1.051 195 R CA -0.358 55.600 56.100 -0.236 0.000 1.021 195 R CB 0.781 30.922 30.300 -0.264 0.000 1.032 195 R HN 0.607 nan 8.270 nan 0.000 0.481 196 L N 5.504 126.571 121.223 -0.259 0.000 2.276 196 L HA 0.319 4.659 4.340 0.000 0.000 0.286 196 L C -0.702 176.113 176.870 -0.093 0.000 1.024 196 L CA -0.032 54.700 54.840 -0.180 0.000 0.826 196 L CB 0.980 43.023 42.059 -0.027 0.000 1.211 196 L HN 0.756 nan 8.230 nan 0.000 0.422 197 Y N 3.896 124.264 120.300 0.114 0.000 2.420 197 Y HA 0.540 5.090 4.550 0.000 0.000 0.292 197 Y C 1.475 177.499 175.900 0.207 0.000 1.119 197 Y CA 0.029 58.212 58.100 0.139 0.000 1.229 197 Y CB -0.127 38.389 38.460 0.094 0.000 1.026 197 Y HN 0.649 nan 8.280 nan 0.000 0.554 198 G N -1.529 107.428 108.800 0.261 0.000 2.321 198 G HA2 0.446 4.406 3.960 0.000 0.000 0.296 198 G HA3 0.446 4.406 3.960 0.000 0.000 0.296 198 G C -2.146 172.876 174.900 0.203 0.000 1.287 198 G CA -0.480 44.769 45.100 0.248 0.000 0.846 198 G HN 0.097 nan 8.290 nan 0.000 0.508 199 Y N -1.799 118.638 120.300 0.229 0.000 2.641 199 Y HA 0.813 5.363 4.550 0.000 0.000 0.333 199 Y C -1.089 175.042 175.900 0.385 0.000 1.174 199 Y CA -1.994 56.193 58.100 0.146 0.000 1.057 199 Y CB 1.128 39.627 38.460 0.065 0.000 1.322 199 Y HN 1.403 nan 8.280 nan 0.000 0.457 200 F N -0.751 119.421 119.950 0.371 0.000 2.711 200 F HA 0.813 5.340 4.527 0.000 0.000 0.313 200 F C -1.550 174.529 175.800 0.465 0.000 1.141 200 F CA -1.089 57.130 58.000 0.365 0.000 0.941 200 F CB 1.795 40.929 39.000 0.222 0.000 1.349 200 F HN 0.901 nan 8.300 nan 0.000 0.464 201 H N -0.710 118.621 119.070 0.435 0.000 2.930 201 H HA 0.602 5.158 4.556 0.000 0.000 0.371 201 H C -1.987 173.548 175.328 0.345 0.000 1.169 201 H CA -0.795 55.417 56.048 0.273 0.000 1.157 201 H CB 2.027 31.861 29.762 0.120 0.000 1.789 201 H HN 0.787 nan 8.280 nan 0.000 0.547 202 D N 0.857 121.457 120.400 0.333 0.000 2.589 202 D HA 0.156 4.796 4.640 0.000 0.000 0.268 202 D C 1.229 177.642 176.300 0.189 0.000 1.182 202 D CA 0.061 54.198 54.000 0.228 0.000 1.087 202 D CB 0.036 41.011 40.800 0.292 0.000 1.186 202 D HN 0.435 nan 8.370 nan 0.000 0.620 203 S N -1.338 114.447 115.700 0.142 0.000 2.356 203 S HA -0.171 4.299 4.470 0.000 0.000 0.223 203 S C 1.774 176.433 174.600 0.099 0.000 1.032 203 S CA 1.848 60.120 58.200 0.119 0.000 1.005 203 S CB -1.281 61.975 63.200 0.094 0.000 0.867 203 S HN 0.801 nan 8.310 nan 0.000 0.449 204 T N -1.488 113.112 114.554 0.076 0.000 3.044 204 T HA 0.471 4.821 4.350 0.000 0.000 0.260 204 T C 0.282 174.951 174.700 -0.052 0.000 1.019 204 T CA -0.689 61.443 62.100 0.052 0.000 0.921 204 T CB 0.069 68.994 68.868 0.094 0.000 1.053 204 T HN 0.277 nan 8.240 nan 0.000 0.533 205 R N -0.183 120.236 120.500 -0.135 0.000 2.680 205 R HA 0.678 5.018 4.340 0.000 0.000 0.269 205 R C -1.959 174.063 176.300 -0.462 0.000 1.026 205 R CA -0.735 55.105 56.100 -0.434 0.000 0.889 205 R CB 2.679 32.540 30.300 -0.730 0.000 1.241 205 R HN 0.101 nan 8.270 nan 0.000 0.463 206 V N 2.418 121.979 119.914 -0.588 0.000 2.555 206 V HA 0.511 4.631 4.120 0.000 0.000 0.302 206 V C -1.252 174.400 176.094 -0.737 0.000 1.038 206 V CA -0.766 61.259 62.300 -0.458 0.000 0.887 206 V CB 1.565 33.234 31.823 -0.257 0.000 0.991 206 V HN 0.598 nan 8.190 nan 0.000 0.434 207 Y N 4.128 124.169 120.300 -0.431 0.000 2.376 207 Y HA 0.682 5.232 4.550 0.000 0.000 0.340 207 Y C -0.200 175.424 175.900 -0.460 0.000 0.965 207 Y CA -0.787 56.939 58.100 -0.623 0.000 1.078 207 Y CB 1.783 39.438 38.460 -1.341 0.000 1.193 207 Y HN 0.388 nan 8.280 nan 0.000 0.452 208 L N 5.401 126.528 121.223 -0.161 0.000 2.319 208 L HA 0.531 4.871 4.340 0.000 0.000 0.281 208 L C -0.825 175.984 176.870 -0.101 0.000 1.005 208 L CA -0.718 54.074 54.840 -0.079 0.000 0.828 208 L CB 1.363 43.385 42.059 -0.062 0.000 1.227 208 L HN 0.573 nan 8.230 nan 0.000 0.415 209 I N 4.866 125.382 120.570 -0.091 0.000 2.322 209 I HA 0.290 4.460 4.170 0.000 0.000 0.292 209 I C -0.191 175.942 176.117 0.026 0.000 1.060 209 I CA 0.279 61.520 61.300 -0.097 0.000 1.309 209 I CB 0.581 38.458 38.000 -0.205 0.000 1.415 209 I HN 0.396 nan 8.210 nan 0.000 0.492 210 L N 5.467 126.720 121.223 0.051 0.000 2.354 210 L HA 0.449 4.789 4.340 0.000 0.000 0.264 210 L C 0.265 177.199 176.870 0.107 0.000 1.008 210 L CA -0.860 53.968 54.840 -0.019 0.000 0.819 210 L CB 1.863 43.914 42.059 -0.014 0.000 1.339 210 L HN 0.513 nan 8.230 nan 0.000 0.420 211 E N 0.976 121.122 120.200 -0.091 0.000 2.452 211 E HA -0.077 4.273 4.350 0.000 0.000 0.261 211 E C -1.592 175.142 176.600 0.224 0.000 0.987 211 E CA -0.052 56.453 56.400 0.176 0.000 0.926 211 E CB 0.607 30.308 29.700 0.002 0.000 0.934 211 E HN 0.379 nan 8.360 nan 0.000 0.452 212 Y N 3.189 123.579 120.300 0.151 0.000 2.326 212 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 212 Y C -0.712 175.219 175.900 0.053 0.000 1.023 212 Y CA -0.997 57.153 58.100 0.083 0.000 1.143 212 Y CB 1.189 39.697 38.460 0.079 0.000 1.183 212 Y HN 0.493 nan 8.280 nan 0.000 0.485 213 A N 9.022 131.558 122.820 -0.472 0.000 2.366 213 A HA 0.435 4.755 4.320 0.000 0.000 0.322 213 A C -2.122 174.981 177.584 -0.802 0.000 1.397 213 A CA -1.605 50.170 52.037 -0.438 0.000 0.984 213 A CB 0.193 19.052 19.000 -0.234 0.000 1.149 213 A HN 0.738 nan 8.150 nan 0.000 0.540 214 P HA -0.107 nan 4.420 nan 0.000 0.220 214 P C 0.716 177.851 177.300 -0.275 0.000 1.148 214 P CA 0.786 63.543 63.100 -0.571 0.000 0.803 214 P CB 0.227 31.837 31.700 -0.150 0.000 0.782 215 L N -1.886 119.217 121.223 -0.201 0.000 2.653 215 L HA 0.377 4.717 4.340 0.000 0.000 0.231 215 L C 1.371 178.197 176.870 -0.073 0.000 1.153 215 L CA 0.368 55.150 54.840 -0.096 0.000 0.933 215 L CB -1.168 40.851 42.059 -0.066 0.000 1.175 215 L HN 0.056 nan 8.230 nan 0.000 0.473 216 G N -0.307 108.430 108.800 -0.105 0.000 2.642 216 G HA2 -0.249 3.711 3.960 0.000 0.000 0.231 216 G HA3 -0.249 3.711 3.960 0.000 0.000 0.231 216 G C 0.089 174.974 174.900 -0.025 0.000 1.338 216 G CA -0.213 44.862 45.100 -0.043 0.000 0.883 216 G HN 0.414 nan 8.290 nan 0.000 0.570 217 T N -2.273 112.297 114.554 0.026 0.000 2.922 217 T HA 0.594 4.944 4.350 0.000 0.000 0.285 217 T C 1.533 176.285 174.700 0.086 0.000 1.005 217 T CA 0.295 62.428 62.100 0.055 0.000 1.061 217 T CB 1.727 70.658 68.868 0.105 0.000 1.007 217 T HN 1.317 nan 8.240 nan 0.000 0.502 218 V N 1.810 121.779 119.914 0.091 0.000 2.515 218 V HA -0.084 4.036 4.120 0.000 0.000 0.250 218 V C 2.047 178.301 176.094 0.266 0.000 1.058 218 V CA 1.581 63.972 62.300 0.152 0.000 1.064 218 V CB -1.435 30.461 31.823 0.123 0.000 0.675 218 V HN 0.933 nan 8.190 nan 0.000 0.461 219 Y N 1.429 121.800 120.300 0.119 0.000 2.040 219 Y HA -0.292 4.258 4.550 0.000 0.000 0.275 219 Y C 2.815 178.770 175.900 0.091 0.000 1.171 219 Y CA 1.982 60.140 58.100 0.096 0.000 1.123 219 Y CB -0.232 38.256 38.460 0.045 0.000 0.963 219 Y HN 0.020 nan 8.280 nan 0.000 0.493 220 R N 0.201 120.772 120.500 0.118 0.000 2.091 220 R HA -0.189 4.151 4.340 0.000 0.000 0.238 220 R C 2.163 178.478 176.300 0.024 0.000 1.136 220 R CA 1.668 57.786 56.100 0.029 0.000 0.959 220 R CB -0.652 29.703 30.300 0.091 0.000 0.856 220 R HN 0.420 nan 8.270 nan 0.000 0.437 221 E N 0.795 121.062 120.200 0.112 0.000 2.077 221 E HA -0.152 4.198 4.350 0.000 0.000 0.193 221 E C 1.781 178.526 176.600 0.241 0.000 0.989 221 E CA 0.783 57.300 56.400 0.195 0.000 0.800 221 E CB -0.318 29.535 29.700 0.254 0.000 0.746 221 E HN 0.070 nan 8.360 nan 0.000 0.452 222 L N 0.710 122.024 121.223 0.152 0.000 2.141 222 L HA -0.105 4.235 4.340 0.000 0.000 0.209 222 L C 1.938 178.683 176.870 -0.209 0.000 1.094 222 L CA 1.737 56.456 54.840 -0.202 0.000 0.763 222 L CB -0.419 41.477 42.059 -0.271 0.000 0.908 222 L HN 0.191 nan 8.230 nan 0.000 0.437 223 Q N -0.825 118.841 119.800 -0.224 0.000 2.297 223 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 223 Q C 2.042 177.983 176.000 -0.098 0.000 0.962 223 Q CA 1.214 56.890 55.803 -0.211 0.000 0.879 223 Q CB 0.142 28.713 28.738 -0.279 0.000 0.947 223 Q HN 0.547 nan 8.270 nan 0.000 0.462 224 K N 0.304 120.678 120.400 -0.043 0.000 2.067 224 K HA -0.071 4.249 4.320 0.000 0.000 0.203 224 K C 1.592 178.195 176.600 0.004 0.000 1.048 224 K CA 0.483 56.767 56.287 -0.005 0.000 0.954 224 K CB 0.250 32.766 32.500 0.027 0.000 0.737 224 K HN 0.014 nan 8.250 nan 0.000 0.444 225 L N 0.694 121.939 121.223 0.036 0.000 2.492 225 L HA 0.137 4.477 4.340 0.000 0.000 0.223 225 L C 1.316 178.169 176.870 -0.027 0.000 1.132 225 L CA 0.911 55.780 54.840 0.048 0.000 0.850 225 L CB 0.264 42.439 42.059 0.192 0.000 0.966 225 L HN 0.287 nan 8.230 nan 0.000 0.454 226 S N -0.890 114.760 115.700 -0.083 0.000 1.552 226 S HA -0.263 4.207 4.470 0.000 0.000 0.237 226 S C 0.532 175.028 174.600 -0.173 0.000 0.756 226 S CA 2.165 60.296 58.200 -0.114 0.000 1.349 226 S CB -0.662 62.489 63.200 -0.082 0.000 1.675 226 S HN 0.626 nan 8.310 nan 0.000 0.517 227 K N -0.326 119.973 120.400 -0.169 0.000 2.536 227 K HA 0.699 5.019 4.320 0.000 0.000 0.269 227 K C -1.299 175.243 176.600 -0.097 0.000 0.965 227 K CA -0.958 55.204 56.287 -0.209 0.000 0.860 227 K CB 0.951 33.391 32.500 -0.099 0.000 1.423 227 K HN 0.098 nan 8.250 nan 0.000 0.438 228 F N 1.644 121.623 119.950 0.049 0.000 2.397 228 F HA 0.200 4.727 4.527 -0.000 0.000 0.331 228 F C 0.700 176.506 175.800 0.009 0.000 1.090 228 F CA -1.035 56.960 58.000 -0.008 0.000 1.065 228 F CB 0.769 39.729 39.000 -0.066 0.000 1.184 228 F HN 0.734 nan 8.300 nan 0.000 0.499 229 D N 0.362 120.865 120.400 0.172 0.000 2.346 229 D HA 0.025 4.665 4.640 0.000 0.000 0.249 229 D C 0.631 176.995 176.300 0.106 0.000 1.308 229 D CA -0.085 53.972 54.000 0.094 0.000 0.987 229 D CB 0.412 41.220 40.800 0.014 0.000 1.114 229 D HN 0.633 nan 8.370 nan 0.000 0.529 230 E N -1.035 119.215 120.200 0.083 0.000 2.158 230 E HA -0.154 4.196 4.350 0.000 0.000 0.191 230 E C 1.918 178.412 176.600 -0.177 0.000 0.982 230 E CA 0.745 57.189 56.400 0.073 0.000 0.823 230 E CB -0.078 29.683 29.700 0.101 0.000 0.766 230 E HN 0.423 nan 8.360 nan 0.000 0.468 231 Q N 0.775 120.465 119.800 -0.183 0.000 2.079 231 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 231 Q C 2.082 177.905 176.000 -0.294 0.000 0.974 231 Q CA 1.185 56.842 55.803 -0.244 0.000 0.840 231 Q CB -0.174 28.448 28.738 -0.194 0.000 0.898 231 Q HN 0.094 nan 8.270 nan 0.000 0.430 232 R N -0.368 119.933 120.500 -0.331 0.000 2.081 232 R HA -0.117 4.224 4.340 0.000 0.000 0.235 232 R C 1.834 177.742 176.300 -0.654 0.000 1.131 232 R CA 1.786 57.519 56.100 -0.612 0.000 0.960 232 R CB -0.182 29.732 30.300 -0.642 0.000 0.856 232 R HN 0.254 nan 8.270 nan 0.000 0.436 233 T N 0.463 114.882 114.554 -0.226 0.000 2.701 233 T HA -0.070 4.280 4.350 0.000 0.000 0.263 233 T C 1.827 176.608 174.700 0.136 0.000 1.040 233 T CA 1.318 63.475 62.100 0.095 0.000 1.147 233 T CB -0.362 68.760 68.868 0.424 0.000 0.865 233 T HN 0.439 nan 8.240 nan 0.000 0.426 234 A N 1.353 124.152 122.820 -0.036 0.000 1.940 234 A HA -0.168 4.152 4.320 0.000 0.000 0.219 234 A C 2.526 180.083 177.584 -0.045 0.000 1.176 234 A CA 2.242 54.211 52.037 -0.113 0.000 0.631 234 A CB -1.302 17.392 19.000 -0.510 0.000 0.814 234 A HN 0.501 nan 8.150 nan 0.000 0.446 235 T N -1.191 113.281 114.554 -0.137 0.000 2.737 235 T HA -0.114 4.236 4.350 0.000 0.000 0.265 235 T C 1.787 176.516 174.700 0.047 0.000 1.038 235 T CA 1.551 63.589 62.100 -0.102 0.000 1.144 235 T CB -0.425 68.310 68.868 -0.220 0.000 0.866 235 T HN 0.491 nan 8.240 nan 0.000 0.434 236 Y N 1.345 121.625 120.300 -0.035 0.000 2.128 236 Y HA -0.053 4.497 4.550 0.000 0.000 0.284 236 Y C 2.457 178.445 175.900 0.147 0.000 1.154 236 Y CA -0.287 57.826 58.100 0.021 0.000 1.149 236 Y CB -0.919 37.502 38.460 -0.065 0.000 0.976 236 Y HN 0.154 nan 8.280 nan 0.000 0.505 237 I N -0.535 120.257 120.570 0.371 0.000 2.226 237 I HA -0.270 3.900 4.170 0.000 0.000 0.245 237 I C 2.176 178.414 176.117 0.202 0.000 1.100 237 I CA 1.583 63.067 61.300 0.307 0.000 1.374 237 I CB -1.707 36.489 38.000 0.327 0.000 1.057 237 I HN 0.197 nan 8.210 nan 0.000 0.413 238 T N 0.808 115.459 114.554 0.163 0.000 2.652 238 T HA -0.220 4.130 4.350 0.000 0.000 0.267 238 T C 1.801 176.574 174.700 0.121 0.000 1.039 238 T CA 1.676 63.847 62.100 0.119 0.000 1.153 238 T CB -0.276 68.638 68.868 0.077 0.000 0.863 238 T HN 0.407 nan 8.240 nan 0.000 0.428 239 E N 0.539 120.822 120.200 0.137 0.000 2.118 239 E HA -0.076 4.274 4.350 0.000 0.000 0.195 239 E C 2.193 178.865 176.600 0.119 0.000 0.992 239 E CA 0.866 57.348 56.400 0.136 0.000 0.804 239 E CB -0.262 29.524 29.700 0.143 0.000 0.741 239 E HN 0.404 nan 8.360 nan 0.000 0.458 240 L N 0.179 121.477 121.223 0.124 0.000 2.131 240 L HA -0.083 4.257 4.340 0.000 0.000 0.206 240 L C 2.508 179.402 176.870 0.040 0.000 1.087 240 L CA 0.712 55.602 54.840 0.084 0.000 0.767 240 L CB -0.325 41.807 42.059 0.120 0.000 0.917 240 L HN 0.142 nan 8.230 nan 0.000 0.441 241 A N 0.566 123.425 122.820 0.064 0.000 1.908 241 A HA -0.266 4.054 4.320 0.000 0.000 0.218 241 A C 1.969 179.556 177.584 0.006 0.000 1.181 241 A CA 2.339 54.397 52.037 0.036 0.000 0.627 241 A CB -0.869 18.174 19.000 0.072 0.000 0.818 241 A HN 0.550 nan 8.150 nan 0.000 0.445 242 N N 0.015 118.739 118.700 0.040 0.000 2.142 242 N HA -0.039 4.701 4.740 0.000 0.000 0.186 242 N C 1.993 177.411 175.510 -0.154 0.000 1.023 242 N CA 1.034 54.111 53.050 0.045 0.000 0.852 242 N CB -0.279 38.317 38.487 0.182 0.000 0.998 242 N HN 0.494 nan 8.380 nan 0.000 0.424 243 A N 1.227 123.929 122.820 -0.196 0.000 1.908 243 A HA -0.096 4.224 4.320 0.000 0.000 0.218 243 A C 2.108 179.567 177.584 -0.210 0.000 1.181 243 A CA 1.170 52.990 52.037 -0.361 0.000 0.627 243 A CB -0.684 18.242 19.000 -0.123 0.000 0.818 243 A HN 0.183 nan 8.150 nan 0.000 0.445 244 L N -0.784 120.339 121.223 -0.165 0.000 2.240 244 L HA -0.069 4.271 4.340 0.000 0.000 0.211 244 L C 2.746 179.394 176.870 -0.371 0.000 1.106 244 L CA 0.960 55.642 54.840 -0.265 0.000 0.793 244 L CB -0.267 41.616 42.059 -0.295 0.000 0.927 244 L HN 0.292 nan 8.230 nan 0.000 0.446 245 S N -0.794 114.789 115.700 -0.196 0.000 2.356 245 S HA -0.228 4.242 4.470 0.000 0.000 0.223 245 S C 1.873 176.476 174.600 0.004 0.000 1.032 245 S CA 1.223 59.374 58.200 -0.080 0.000 1.005 245 S CB -0.399 62.807 63.200 0.010 0.000 0.867 245 S HN 0.398 nan 8.310 nan 0.000 0.449 246 Y N 1.744 121.971 120.300 -0.122 0.000 2.081 246 Y HA -0.327 4.223 4.550 0.000 0.000 0.280 246 Y C 2.631 178.519 175.900 -0.019 0.000 1.163 246 Y CA 1.335 59.394 58.100 -0.068 0.000 1.135 246 Y CB -0.973 37.375 38.460 -0.185 0.000 0.970 246 Y HN 0.274 nan 8.280 nan 0.000 0.498 247 C N 0.063 119.359 119.300 -0.005 0.000 2.413 247 C HA -0.251 4.209 4.460 0.000 0.000 0.278 247 C C 2.589 177.612 174.990 0.055 0.000 1.224 247 C CA 1.727 60.745 59.018 -0.000 0.000 1.732 247 C CB -1.636 26.150 27.740 0.077 0.000 2.050 247 C HN 0.670 nan 8.230 nan 0.000 0.463 248 H N -0.746 118.304 119.070 -0.034 0.000 2.387 248 H HA -0.172 4.385 4.556 0.000 0.000 0.299 248 H C 2.555 177.852 175.328 -0.052 0.000 1.099 248 H CA 1.376 57.411 56.048 -0.021 0.000 1.315 248 H CB -0.103 29.664 29.762 0.009 0.000 1.380 248 H HN 0.441 nan 8.280 nan 0.000 0.513 249 S N 0.428 116.156 115.700 0.047 0.000 2.423 249 S HA -0.076 4.394 4.470 0.000 0.000 0.231 249 S C 1.490 176.030 174.600 -0.100 0.000 1.014 249 S CA 0.939 59.119 58.200 -0.034 0.000 0.965 249 S CB 0.063 63.228 63.200 -0.058 0.000 0.785 249 S HN 0.341 nan 8.310 nan 0.000 0.495 250 K N 0.823 121.123 120.400 -0.166 0.000 2.500 250 K HA 0.159 4.479 4.320 0.000 0.000 0.206 250 K C -0.226 176.333 176.600 -0.068 0.000 1.034 250 K CA -0.155 56.039 56.287 -0.155 0.000 1.179 250 K CB 0.309 32.661 32.500 -0.247 0.000 0.884 250 K HN 0.100 nan 8.250 nan 0.000 0.493 251 K N 0.268 120.646 120.400 -0.037 0.000 3.035 251 K HA -0.147 4.174 4.320 0.000 0.000 0.262 251 K C -0.578 176.021 176.600 -0.001 0.000 1.024 251 K CA 0.448 56.720 56.287 -0.024 0.000 0.748 251 K CB -2.233 30.248 32.500 -0.032 0.000 1.247 251 K HN 0.042 nan 8.250 nan 0.000 0.482 252 V N 1.432 121.366 119.914 0.032 0.000 2.384 252 V HA 0.538 4.658 4.120 0.000 0.000 0.287 252 V C 0.623 176.802 176.094 0.142 0.000 1.020 252 V CA -0.673 61.669 62.300 0.070 0.000 0.850 252 V CB 1.680 33.542 31.823 0.066 0.000 0.987 252 V HN 0.184 nan 8.190 nan 0.000 0.436 253 I N 2.688 123.338 120.570 0.132 0.000 3.042 253 I HA 0.529 4.700 4.170 0.000 0.000 0.310 253 I C 0.548 176.815 176.117 0.252 0.000 1.117 253 I CA -0.836 60.566 61.300 0.171 0.000 1.003 253 I CB 1.684 39.721 38.000 0.061 0.000 1.228 253 I HN 0.823 nan 8.210 nan 0.000 0.443 254 H N 1.375 120.540 119.070 0.158 0.000 2.921 254 H HA -0.152 4.404 4.556 0.000 0.000 0.281 254 H C -0.293 175.087 175.328 0.085 0.000 1.165 254 H CA 0.143 56.264 56.048 0.121 0.000 1.151 254 H CB -0.836 28.990 29.762 0.106 0.000 1.311 254 H HN 0.260 nan 8.280 nan 0.000 0.361 255 R N 1.426 121.920 120.500 -0.009 0.000 2.538 255 R HA 0.102 4.442 4.340 0.000 0.000 0.282 255 R C -0.023 176.173 176.300 -0.173 0.000 1.009 255 R CA 0.139 56.195 56.100 -0.073 0.000 1.063 255 R CB -0.079 30.220 30.300 -0.001 0.000 0.945 255 R HN 0.409 nan 8.270 nan 0.000 0.414 256 D N 3.204 123.480 120.400 -0.207 0.000 2.338 256 D HA 0.022 4.662 4.640 0.000 0.000 0.255 256 D C 0.859 177.062 176.300 -0.163 0.000 1.237 256 D CA -0.130 53.733 54.000 -0.228 0.000 0.883 256 D CB 0.345 41.026 40.800 -0.198 0.000 1.087 256 D HN 0.589 nan 8.370 nan 0.000 0.485 257 I N 0.907 121.382 120.570 -0.159 0.000 3.877 257 I HA 0.208 4.378 4.170 0.000 0.000 0.332 257 I C 0.449 176.442 176.117 -0.206 0.000 1.525 257 I CA -0.891 60.342 61.300 -0.113 0.000 1.146 257 I CB -0.127 37.860 38.000 -0.021 0.000 1.137 257 I HN 0.093 nan 8.210 nan 0.000 0.424 258 K N 0.988 121.121 120.400 -0.445 0.000 2.355 258 K HA 0.307 4.627 4.320 0.000 0.000 0.270 258 K C -1.920 174.544 176.600 -0.226 0.000 1.003 258 K CA -1.107 54.784 56.287 -0.659 0.000 0.957 258 K CB 0.075 31.987 32.500 -0.980 0.000 0.939 258 K HN -0.156 nan 8.250 nan 0.000 0.482 259 P HA -0.276 nan 4.420 nan 0.000 0.218 259 P C 0.891 178.271 177.300 0.134 0.000 1.152 259 P CA 1.626 64.822 63.100 0.159 0.000 0.857 259 P CB -0.011 31.883 31.700 0.323 0.000 0.787 260 E N -1.487 118.720 120.200 0.011 0.000 2.482 260 E HA -0.082 4.268 4.350 0.000 0.000 0.196 260 E C 0.439 176.996 176.600 -0.071 0.000 1.047 260 E CA 0.804 57.159 56.400 -0.075 0.000 0.869 260 E CB -0.750 28.749 29.700 -0.334 0.000 0.836 260 E HN 0.271 nan 8.360 nan 0.000 0.520 261 N N 0.699 119.355 118.700 -0.073 0.000 2.238 261 N HA 0.242 4.982 4.740 0.000 0.000 0.222 261 N C -0.565 174.920 175.510 -0.042 0.000 1.133 261 N CA 0.054 53.062 53.050 -0.069 0.000 0.854 261 N CB 0.803 39.230 38.487 -0.100 0.000 1.041 261 N HN 0.157 nan 8.380 nan 0.000 0.510 262 L N 1.130 122.345 121.223 -0.014 0.000 2.325 262 L HA 0.456 4.796 4.340 0.000 0.000 0.281 262 L C -0.488 176.366 176.870 -0.027 0.000 1.004 262 L CA -0.657 54.175 54.840 -0.014 0.000 0.823 262 L CB 1.784 43.852 42.059 0.015 0.000 1.236 262 L HN -0.235 nan 8.230 nan 0.000 0.415 263 L N 3.806 125.000 121.223 -0.049 0.000 2.365 263 L HA 0.595 4.935 4.340 0.000 0.000 0.267 263 L C -0.158 176.656 176.870 -0.092 0.000 1.033 263 L CA -0.646 54.156 54.840 -0.063 0.000 0.802 263 L CB 1.803 43.822 42.059 -0.067 0.000 1.267 263 L HN 0.503 nan 8.230 nan 0.000 0.457 264 L N 0.353 121.516 121.223 -0.101 0.000 2.349 264 L HA 0.537 4.877 4.340 0.000 0.000 0.278 264 L C 0.571 177.377 176.870 -0.107 0.000 0.996 264 L CA -0.402 54.379 54.840 -0.099 0.000 0.825 264 L CB 1.772 43.780 42.059 -0.084 0.000 1.243 264 L HN 0.696 nan 8.230 nan 0.000 0.412 265 G N 0.842 109.595 108.800 -0.079 0.000 2.563 265 G HA2 0.203 4.163 3.960 0.000 0.000 0.283 265 G HA3 0.203 4.163 3.960 0.000 0.000 0.283 265 G C 0.812 175.674 174.900 -0.064 0.000 1.309 265 G CA -0.294 44.761 45.100 -0.075 0.000 1.022 265 G HN 0.615 nan 8.290 nan 0.000 0.501 266 S N -0.164 115.506 115.700 -0.050 0.000 2.420 266 S HA -0.121 4.349 4.470 0.000 0.000 0.237 266 S C 2.060 176.643 174.600 -0.028 0.000 1.023 266 S CA 1.381 59.559 58.200 -0.037 0.000 0.991 266 S CB -0.125 63.062 63.200 -0.022 0.000 0.792 266 S HN 0.848 nan 8.310 nan 0.000 0.488 267 A N -0.025 122.781 122.820 -0.023 0.000 2.460 267 A HA 0.586 4.906 4.320 0.000 0.000 0.258 267 A C 1.416 178.990 177.584 -0.018 0.000 1.300 267 A CA 0.368 52.393 52.037 -0.020 0.000 0.913 267 A CB -0.683 18.307 19.000 -0.017 0.000 1.031 267 A HN 0.761 nan 8.150 nan 0.000 0.512 268 G N 0.486 109.276 108.800 -0.017 0.000 2.155 268 G HA2 -0.283 3.678 3.960 0.000 0.000 0.257 268 G HA3 -0.283 3.678 3.960 0.000 0.000 0.257 268 G C 0.054 174.983 174.900 0.047 0.000 0.983 268 G CA 0.414 45.516 45.100 0.002 0.000 0.676 268 G HN 0.942 nan 8.290 nan 0.000 0.528 269 E N 0.812 121.025 120.200 0.022 0.000 2.331 269 E HA 0.526 4.876 4.350 0.000 0.000 0.272 269 E C 0.467 177.070 176.600 0.005 0.000 1.036 269 E CA -0.799 55.625 56.400 0.040 0.000 0.864 269 E CB 1.454 31.166 29.700 0.021 0.000 1.035 269 E HN 0.894 nan 8.360 nan 0.000 0.408 270 L N 0.199 121.422 121.223 0.001 0.000 2.399 270 L HA 0.590 4.931 4.340 0.000 0.000 0.265 270 L C -0.458 176.396 176.870 -0.026 0.000 1.089 270 L CA -0.345 54.445 54.840 -0.083 0.000 0.802 270 L CB 1.044 42.960 42.059 -0.238 0.000 1.180 270 L HN 0.449 nan 8.230 nan 0.000 0.454 271 K N 4.056 124.432 120.400 -0.039 0.000 2.507 271 K HA 0.531 4.851 4.320 0.000 0.000 0.251 271 K C -1.179 175.411 176.600 -0.016 0.000 0.943 271 K CA -0.566 55.714 56.287 -0.012 0.000 0.794 271 K CB 2.254 34.742 32.500 -0.020 0.000 1.188 271 K HN 0.627 nan 8.250 nan 0.000 0.428 272 I N 1.594 122.163 120.570 -0.002 0.000 2.638 272 I HA 0.218 4.388 4.170 0.000 0.000 0.286 272 I C 0.340 176.449 176.117 -0.014 0.000 1.088 272 I CA -0.063 61.231 61.300 -0.009 0.000 1.397 272 I CB 1.132 39.130 38.000 -0.003 0.000 1.414 272 I HN 0.713 nan 8.210 nan 0.000 0.566 273 A N 4.808 127.613 122.820 -0.025 0.000 3.422 273 A HA 0.220 4.540 4.320 0.000 0.000 0.271 273 A C -0.529 177.033 177.584 -0.035 0.000 1.104 273 A CA -0.623 51.397 52.037 -0.028 0.000 0.899 273 A CB 0.064 19.045 19.000 -0.031 0.000 1.309 273 A HN 0.725 nan 8.150 nan 0.000 0.580 290 C N 0.513 119.857 119.300 0.073 0.000 6.077 290 C HA 0.238 4.698 4.460 0.000 0.000 0.230 290 C C 1.531 176.561 174.990 0.067 0.000 0.896 290 C CA -0.222 58.832 59.018 0.059 0.000 2.243 290 C CB -1.077 26.674 27.740 0.019 0.000 1.371 290 C HN 0.775 nan 8.230 nan 0.000 0.384 291 G N 0.716 109.558 108.800 0.069 0.000 2.570 291 G HA2 0.423 4.383 3.960 0.000 0.000 0.276 291 G HA3 0.423 4.383 3.960 0.000 0.000 0.276 291 G C -0.138 174.815 174.900 0.088 0.000 1.346 291 G CA 0.644 45.779 45.100 0.058 0.000 1.034 291 G HN 0.374 nan 8.290 nan 0.000 0.512 292 T N 1.317 115.928 114.554 0.095 0.000 2.739 292 T HA 0.185 4.536 4.350 0.000 0.000 0.298 292 T C 1.544 176.344 174.700 0.167 0.000 0.929 292 T CA -0.290 61.895 62.100 0.143 0.000 1.014 292 T CB 1.038 70.034 68.868 0.213 0.000 0.914 292 T HN 0.244 nan 8.240 nan 0.000 0.509 293 L N 2.612 123.897 121.223 0.103 0.000 2.131 293 L HA -0.070 4.270 4.340 0.000 0.000 0.210 293 L C 2.056 178.985 176.870 0.099 0.000 1.092 293 L CA 1.430 56.308 54.840 0.063 0.000 0.759 293 L CB -0.497 41.520 42.059 -0.070 0.000 0.903 293 L HN 0.507 nan 8.230 nan 0.000 0.435 294 D N -1.062 119.411 120.400 0.121 0.000 2.191 294 D HA -0.286 4.354 4.640 0.000 0.000 0.190 294 D C 1.889 178.289 176.300 0.166 0.000 1.007 294 D CA 1.885 55.960 54.000 0.125 0.000 0.865 294 D CB -0.343 40.440 40.800 -0.028 0.000 0.929 294 D HN 0.367 nan 8.370 nan 0.000 0.447 295 Y N 0.022 120.428 120.300 0.177 0.000 2.497 295 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 295 Y C 0.745 176.803 175.900 0.264 0.000 1.137 295 Y CA 0.084 58.308 58.100 0.208 0.000 1.285 295 Y CB -0.113 38.398 38.460 0.084 0.000 0.991 295 Y HN -0.046 nan 8.280 nan 0.000 0.556 296 L N 3.703 125.072 121.223 0.243 0.000 2.319 296 L HA 0.198 4.538 4.340 0.000 0.000 0.280 296 L C -2.095 174.566 176.870 -0.348 0.000 1.099 296 L CA -2.134 52.714 54.840 0.013 0.000 0.828 296 L CB 0.571 42.609 42.059 -0.035 0.000 1.150 296 L HN -0.136 nan 8.230 nan 0.000 0.442 297 P HA 0.168 nan 4.420 nan 0.000 0.274 297 P C -2.294 174.396 177.300 -1.017 0.000 1.237 297 P CA -1.678 60.509 63.100 -1.522 0.000 0.793 297 P CB 0.229 31.325 31.700 -1.007 0.000 0.977 298 P HA -0.208 nan 4.420 nan 0.000 0.216 298 P C 1.465 178.449 177.300 -0.526 0.000 1.150 298 P CA 1.730 64.366 63.100 -0.773 0.000 0.843 298 P CB -0.224 30.953 31.700 -0.871 0.000 0.787 299 E N -0.769 119.132 120.200 -0.497 0.000 2.274 299 E HA -0.120 4.230 4.350 0.000 0.000 0.194 299 E C 1.735 178.196 176.600 -0.231 0.000 0.996 299 E CA 1.096 57.316 56.400 -0.300 0.000 0.840 299 E CB -0.899 28.661 29.700 -0.233 0.000 0.772 299 E HN 0.313 nan 8.360 nan 0.000 0.491 300 M N 0.847 120.269 119.600 -0.297 0.000 2.299 300 M HA 0.094 4.574 4.480 0.000 0.000 0.264 300 M C 2.683 178.882 176.300 -0.168 0.000 1.095 300 M CA 0.921 56.065 55.300 -0.260 0.000 1.165 300 M CB -0.319 32.067 32.600 -0.356 0.000 1.349 300 M HN 0.115 nan 8.290 nan 0.000 0.446 301 I N -1.352 119.112 120.570 -0.176 0.000 2.361 301 I HA -0.176 3.994 4.170 0.000 0.000 0.251 301 I C 1.153 177.309 176.117 0.065 0.000 1.133 301 I CA 1.620 62.898 61.300 -0.037 0.000 1.413 301 I CB -0.575 37.380 38.000 -0.076 0.000 1.073 301 I HN 0.265 nan 8.210 nan 0.000 0.424 302 E N 1.469 121.654 120.200 -0.026 0.000 2.489 302 E HA 0.153 4.503 4.350 0.000 0.000 0.193 302 E C 1.314 177.917 176.600 0.005 0.000 1.057 302 E CA 0.405 56.825 56.400 0.033 0.000 0.866 302 E CB 0.156 29.843 29.700 -0.021 0.000 0.916 302 E HN 0.726 nan 8.360 nan 0.000 0.500 303 G N 2.414 111.201 108.800 -0.022 0.000 2.283 303 G HA2 -0.343 3.617 3.960 0.000 0.000 0.280 303 G HA3 -0.343 3.617 3.960 0.000 0.000 0.280 303 G C 0.175 175.062 174.900 -0.020 0.000 1.029 303 G CA 0.390 45.478 45.100 -0.020 0.000 0.840 303 G HN 0.148 nan 8.290 nan 0.000 0.505 304 R N -1.500 118.978 120.500 -0.037 0.000 2.531 304 R HA 0.629 4.969 4.340 0.000 0.000 0.260 304 R C 1.014 177.305 176.300 -0.016 0.000 1.144 304 R CA -0.886 55.194 56.100 -0.032 0.000 1.171 304 R CB 0.374 30.642 30.300 -0.054 0.000 1.199 304 R HN 0.305 nan 8.270 nan 0.000 0.594 305 M N 1.415 121.004 119.600 -0.018 0.000 2.245 305 M HA -0.004 4.476 4.480 0.000 0.000 0.330 305 M C -0.128 176.179 176.300 0.013 0.000 1.098 305 M CA 0.857 56.148 55.300 -0.016 0.000 1.172 305 M CB 0.366 32.944 32.600 -0.037 0.000 1.467 305 M HN 0.506 nan 8.290 nan 0.000 0.454 306 H N 1.232 120.248 119.070 -0.089 0.000 2.930 306 H HA 0.529 5.086 4.556 0.000 0.000 0.371 306 H C -2.048 173.228 175.328 -0.087 0.000 1.169 306 H CA -0.987 54.998 56.048 -0.105 0.000 1.157 306 H CB 1.785 31.468 29.762 -0.133 0.000 1.789 306 H HN 0.636 nan 8.280 nan 0.000 0.547 307 D N 0.720 121.103 120.400 -0.028 0.000 2.636 307 D HA 0.080 4.720 4.640 0.000 0.000 0.275 307 D C 0.916 177.206 176.300 -0.017 0.000 1.130 307 D CA -0.108 53.830 54.000 -0.104 0.000 1.031 307 D CB 1.876 42.644 40.800 -0.053 0.000 1.451 307 D HN 0.784 nan 8.370 nan 0.000 0.505 308 E N 0.170 120.291 120.200 -0.131 0.000 2.187 308 E HA -0.230 4.120 4.350 0.000 0.000 0.199 308 E C 1.119 177.688 176.600 -0.051 0.000 1.004 308 E CA 1.000 57.242 56.400 -0.263 0.000 0.813 308 E CB -0.052 29.311 29.700 -0.563 0.000 0.736 308 E HN 0.155 nan 8.360 nan 0.000 0.468 309 K N 1.023 121.436 120.400 0.021 0.000 2.442 309 K HA -0.116 4.204 4.320 0.000 0.000 0.200 309 K C 2.218 178.913 176.600 0.159 0.000 1.045 309 K CA 1.239 57.588 56.287 0.103 0.000 0.937 309 K CB -0.439 32.102 32.500 0.068 0.000 0.757 309 K HN 0.443 nan 8.250 nan 0.000 0.474 310 V N -1.243 118.772 119.914 0.168 0.000 2.626 310 V HA -0.158 3.962 4.120 0.000 0.000 0.252 310 V C 1.545 177.803 176.094 0.274 0.000 1.067 310 V CA 1.597 64.015 62.300 0.196 0.000 1.081 310 V CB -0.287 31.644 31.823 0.180 0.000 0.686 310 V HN 0.040 nan 8.190 nan 0.000 0.468 311 D N 0.653 121.224 120.400 0.285 0.000 2.178 311 D HA -0.052 4.588 4.640 0.000 0.000 0.202 311 D C 2.219 178.653 176.300 0.223 0.000 0.974 311 D CA 1.070 55.230 54.000 0.266 0.000 0.841 311 D CB -0.026 40.974 40.800 0.332 0.000 0.953 311 D HN 0.359 nan 8.370 nan 0.000 0.478 312 L N 0.270 121.634 121.223 0.235 0.000 2.056 312 L HA -0.135 4.205 4.340 0.000 0.000 0.207 312 L C 2.349 179.322 176.870 0.171 0.000 1.078 312 L CA 1.093 56.041 54.840 0.181 0.000 0.749 312 L CB -1.170 40.995 42.059 0.176 0.000 0.901 312 L HN 0.334 nan 8.230 nan 0.000 0.433 313 W N 1.218 122.541 121.300 0.039 0.000 2.333 313 W HA -0.235 4.425 4.660 0.000 0.000 0.316 313 W C 2.456 178.971 176.519 -0.007 0.000 1.215 313 W CA 1.874 59.219 57.345 0.000 0.000 1.278 313 W CB -0.320 29.126 29.460 -0.022 0.000 1.154 313 W HN 0.139 nan 8.180 nan 0.000 0.486 314 S N 1.395 117.269 115.700 0.290 0.000 2.387 314 S HA -0.251 4.219 4.470 0.000 0.000 0.230 314 S C 1.704 176.342 174.600 0.063 0.000 1.035 314 S CA 1.666 59.998 58.200 0.221 0.000 1.014 314 S CB -0.866 62.498 63.200 0.273 0.000 0.836 314 S HN 0.253 nan 8.310 nan 0.000 0.466 315 L N 1.912 123.162 121.223 0.046 0.000 2.056 315 L HA 0.055 4.395 4.340 0.000 0.000 0.207 315 L C 2.293 179.119 176.870 -0.073 0.000 1.078 315 L CA 1.861 56.712 54.840 0.017 0.000 0.749 315 L CB -1.310 40.780 42.059 0.053 0.000 0.901 315 L HN 0.315 nan 8.230 nan 0.000 0.433 316 G N -1.445 107.256 108.800 -0.165 0.000 2.408 316 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 316 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 316 G C 1.533 176.207 174.900 -0.376 0.000 1.150 316 G CA 0.941 45.883 45.100 -0.263 0.000 0.776 316 G HN 0.312 nan 8.290 nan 0.000 0.542 317 V N 0.755 120.358 119.914 -0.519 0.000 2.295 317 V HA -0.112 4.008 4.120 0.000 0.000 0.246 317 V C 2.746 178.586 176.094 -0.424 0.000 1.049 317 V CA 1.330 63.252 62.300 -0.631 0.000 1.024 317 V CB -0.438 30.859 31.823 -0.877 0.000 0.648 317 V HN 0.329 nan 8.190 nan 0.000 0.447 318 L N -0.703 120.360 121.223 -0.267 0.000 2.017 318 L HA -0.258 4.082 4.340 0.000 0.000 0.208 318 L C 2.656 179.297 176.870 -0.382 0.000 1.073 318 L CA 2.144 56.800 54.840 -0.307 0.000 0.745 318 L CB -0.448 41.458 42.059 -0.254 0.000 0.894 318 L HN 0.525 nan 8.230 nan 0.000 0.432 319 C N -0.851 118.368 119.300 -0.134 0.000 2.413 319 C HA -0.279 4.181 4.460 0.000 0.000 0.276 319 C C 2.721 177.762 174.990 0.085 0.000 1.248 319 C CA 1.133 60.193 59.018 0.071 0.000 1.742 319 C CB -0.882 26.887 27.740 0.049 0.000 2.017 319 C HN 0.615 nan 8.230 nan 0.000 0.481 320 Y N 1.179 121.390 120.300 -0.149 0.000 2.163 320 Y HA -0.177 4.374 4.550 0.000 0.000 0.288 320 Y C 2.483 178.334 175.900 -0.082 0.000 1.136 320 Y CA 2.392 60.409 58.100 -0.138 0.000 1.147 320 Y CB -0.487 37.769 38.460 -0.341 0.000 0.987 320 Y HN 0.467 nan 8.280 nan 0.000 0.509 321 E N -0.500 119.765 120.200 0.107 0.000 2.110 321 E HA -0.210 4.140 4.350 0.000 0.000 0.193 321 E C 1.847 178.519 176.600 0.119 0.000 0.988 321 E CA 1.459 57.906 56.400 0.079 0.000 0.804 321 E CB -0.341 29.362 29.700 0.005 0.000 0.745 321 E HN 0.439 nan 8.360 nan 0.000 0.458 322 F N 0.582 120.582 119.950 0.083 0.000 2.102 322 F HA -0.097 4.430 4.527 0.000 0.000 0.298 322 F C 2.086 177.910 175.800 0.039 0.000 1.105 322 F CA 0.931 58.981 58.000 0.082 0.000 1.239 322 F CB -0.682 38.530 39.000 0.353 0.000 0.991 322 F HN 0.090 nan 8.300 nan 0.000 0.474 323 L N -1.286 120.103 121.223 0.276 0.000 2.179 323 L HA -0.109 4.231 4.340 0.000 0.000 0.208 323 L C 2.042 179.024 176.870 0.186 0.000 1.096 323 L CA 0.546 55.514 54.840 0.213 0.000 0.779 323 L CB -0.421 41.738 42.059 0.166 0.000 0.922 323 L HN -0.088 nan 8.230 nan 0.000 0.443 324 V N -1.367 118.575 119.914 0.048 0.000 3.085 324 V HA 0.286 4.406 4.120 0.000 0.000 0.245 324 V C 1.653 177.800 176.094 0.089 0.000 1.114 324 V CA 1.001 63.352 62.300 0.085 0.000 1.108 324 V CB 0.283 31.936 31.823 -0.283 0.000 0.798 324 V HN 0.582 nan 8.190 nan 0.000 0.471 325 G N 1.276 110.096 108.800 0.033 0.000 2.195 325 G HA2 -0.217 3.743 3.960 0.000 0.000 0.224 325 G HA3 -0.217 3.743 3.960 0.000 0.000 0.224 325 G C 0.226 175.146 174.900 0.033 0.000 0.990 325 G CA 0.288 45.384 45.100 -0.006 0.000 0.639 325 G HN 0.712 nan 8.290 nan 0.000 0.514 326 K N 0.072 120.524 120.400 0.086 0.000 2.508 326 K HA 0.724 5.044 4.320 0.000 0.000 0.260 326 K C -3.347 173.334 176.600 0.134 0.000 0.949 326 K CA -2.119 54.227 56.287 0.098 0.000 0.834 326 K CB 3.470 36.023 32.500 0.087 0.000 1.365 326 K HN 0.040 nan 8.250 nan 0.000 0.437 327 P HA 0.156 nan 4.420 nan 0.000 0.274 327 P C -2.121 174.934 177.300 -0.409 0.000 1.237 327 P CA -1.389 61.613 63.100 -0.163 0.000 0.793 327 P CB 0.660 32.256 31.700 -0.174 0.000 0.977 328 P HA 0.003 nan 4.420 nan 0.000 0.225 328 P C 0.693 177.348 177.300 -1.074 0.000 1.156 328 P CA 1.278 63.403 63.100 -1.625 0.000 0.787 328 P CB -0.084 29.994 31.700 -2.703 0.000 0.802 329 F N -0.518 119.204 119.950 -0.380 0.000 2.704 329 F HA 0.293 4.820 4.527 0.000 0.000 0.304 329 F C 1.112 176.838 175.800 -0.124 0.000 1.094 329 F CA -0.874 57.000 58.000 -0.211 0.000 1.275 329 F CB -0.602 38.289 39.000 -0.182 0.000 1.073 329 F HN -0.167 nan 8.300 nan 0.000 0.586 330 E N 1.489 121.694 120.200 0.010 0.000 2.529 330 E HA 0.306 4.656 4.350 0.000 0.000 0.259 330 E C -0.060 176.558 176.600 0.031 0.000 0.966 330 E CA 0.065 56.481 56.400 0.027 0.000 0.937 330 E CB 0.525 30.235 29.700 0.017 0.000 0.923 330 E HN 0.292 nan 8.360 nan 0.000 0.468 331 A N 3.835 126.678 122.820 0.038 0.000 2.483 331 A HA 0.312 4.632 4.320 0.000 0.000 0.286 331 A C 0.370 177.979 177.584 0.042 0.000 1.207 331 A CA -0.593 51.467 52.037 0.038 0.000 0.764 331 A CB 1.128 20.152 19.000 0.041 0.000 1.341 331 A HN 0.823 nan 8.150 nan 0.000 0.428 332 N N -0.805 117.920 118.700 0.042 0.000 2.331 332 N HA -0.056 4.684 4.740 0.000 0.000 0.180 332 N C 0.472 176.015 175.510 0.055 0.000 1.019 332 N CA 1.620 54.696 53.050 0.044 0.000 0.881 332 N CB 0.058 38.568 38.487 0.037 0.000 0.972 332 N HN 0.831 nan 8.380 nan 0.000 0.435 333 T N -3.913 110.679 114.554 0.063 0.000 2.888 333 T HA 0.154 4.504 4.350 0.000 0.000 0.288 333 T C 0.593 175.364 174.700 0.118 0.000 1.063 333 T CA -0.844 61.311 62.100 0.092 0.000 1.010 333 T CB 1.459 70.379 68.868 0.087 0.000 1.214 333 T HN 0.021 nan 8.240 nan 0.000 0.533 334 Y N 0.436 120.756 120.300 0.032 0.000 2.163 334 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 334 Y C 2.948 178.883 175.900 0.059 0.000 1.136 334 Y CA 2.147 60.272 58.100 0.042 0.000 1.147 334 Y CB -0.194 38.276 38.460 0.016 0.000 0.987 334 Y HN 0.821 nan 8.280 nan 0.000 0.509 335 Q N -0.024 119.919 119.800 0.238 0.000 2.112 335 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 335 Q C 1.581 177.639 176.000 0.097 0.000 0.987 335 Q CA 2.122 58.014 55.803 0.148 0.000 0.858 335 Q CB -0.202 28.599 28.738 0.104 0.000 0.905 335 Q HN 0.528 nan 8.270 nan 0.000 0.420 336 D N -0.751 119.691 120.400 0.070 0.000 2.144 336 D HA -0.089 4.551 4.640 0.000 0.000 0.200 336 D C 1.809 178.131 176.300 0.037 0.000 0.978 336 D CA 1.490 55.523 54.000 0.055 0.000 0.833 336 D CB -0.165 40.664 40.800 0.049 0.000 0.961 336 D HN 0.275 nan 8.370 nan 0.000 0.470 337 T N 0.133 114.686 114.554 -0.002 0.000 2.708 337 T HA -0.192 4.158 4.350 0.000 0.000 0.266 337 T C 1.821 176.466 174.700 -0.091 0.000 1.037 337 T CA 0.927 63.003 62.100 -0.040 0.000 1.146 337 T CB -0.570 68.239 68.868 -0.097 0.000 0.865 337 T HN 0.191 nan 8.240 nan 0.000 0.435 338 Y N 2.300 122.436 120.300 -0.273 0.000 2.128 338 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 338 Y C 2.536 178.344 175.900 -0.153 0.000 1.154 338 Y CA 1.757 59.704 58.100 -0.255 0.000 1.149 338 Y CB -0.225 38.087 38.460 -0.247 0.000 0.976 338 Y HN 0.001 nan 8.280 nan 0.000 0.505 339 K N 0.092 120.559 120.400 0.111 0.000 2.044 339 K HA -0.242 4.078 4.320 0.000 0.000 0.210 339 K C 2.242 178.805 176.600 -0.062 0.000 1.049 339 K CA 1.753 58.068 56.287 0.045 0.000 0.927 339 K CB -0.156 32.394 32.500 0.084 0.000 0.713 339 K HN 0.294 nan 8.250 nan 0.000 0.443 340 R N 0.416 120.894 120.500 -0.038 0.000 2.073 340 R HA -0.109 4.231 4.340 0.000 0.000 0.234 340 R C 2.443 178.618 176.300 -0.208 0.000 1.134 340 R CA 1.399 57.509 56.100 0.016 0.000 0.952 340 R CB -0.614 29.784 30.300 0.163 0.000 0.850 340 R HN 0.336 nan 8.270 nan 0.000 0.433 341 I N 0.376 120.658 120.570 -0.480 0.000 2.142 341 I HA -0.292 3.878 4.170 0.000 0.000 0.240 341 I C 2.734 178.568 176.117 -0.470 0.000 1.078 341 I CA 1.459 62.283 61.300 -0.793 0.000 1.343 341 I CB -0.440 37.174 38.000 -0.643 0.000 1.046 341 I HN 0.159 nan 8.210 nan 0.000 0.405 342 S N 0.792 116.226 115.700 -0.443 0.000 2.387 342 S HA -0.182 4.288 4.470 0.000 0.000 0.230 342 S C 2.034 176.569 174.600 -0.109 0.000 1.035 342 S CA 1.413 59.429 58.200 -0.307 0.000 1.014 342 S CB -0.185 62.762 63.200 -0.422 0.000 0.836 342 S HN 0.332 nan 8.310 nan 0.000 0.466 343 R N 0.253 120.691 120.500 -0.104 0.000 2.334 343 R HA 0.206 4.546 4.340 0.000 0.000 0.216 343 R C 0.390 176.720 176.300 0.050 0.000 0.905 343 R CA 0.537 56.605 56.100 -0.053 0.000 1.064 343 R CB 0.144 30.424 30.300 -0.033 0.000 1.046 343 R HN 0.350 nan 8.270 nan 0.000 0.508 344 V N 1.795 121.769 119.914 0.101 0.000 5.691 344 V HA -0.251 3.869 4.120 0.000 0.000 0.288 344 V C -0.013 176.350 176.094 0.449 0.000 0.615 344 V CA 1.196 63.697 62.300 0.335 0.000 0.619 344 V CB -1.915 30.151 31.823 0.405 0.000 0.296 344 V HN 0.411 nan 8.190 nan 0.000 0.834 345 E N 1.115 121.534 120.200 0.365 0.000 2.044 345 E HA 0.639 4.989 4.350 0.000 0.000 0.282 345 E C -0.216 176.604 176.600 0.367 0.000 1.031 345 E CA -0.460 56.086 56.400 0.243 0.000 0.824 345 E CB 0.727 30.500 29.700 0.122 0.000 1.076 345 E HN 0.671 nan 8.360 nan 0.000 0.395 346 F N 0.104 120.008 119.950 -0.077 0.000 2.713 346 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 346 F C -1.000 174.609 175.800 -0.318 0.000 1.141 346 F CA -1.007 56.807 58.000 -0.309 0.000 0.939 346 F CB 1.293 39.846 39.000 -0.744 0.000 1.325 346 F HN 0.113 nan 8.300 nan 0.000 0.453 347 T N -0.932 113.417 114.554 -0.340 0.000 2.907 347 T HA 0.689 5.039 4.350 0.000 0.000 0.292 347 T C -1.205 173.357 174.700 -0.231 0.000 1.043 347 T CA -0.640 61.240 62.100 -0.367 0.000 1.003 347 T CB 1.796 70.568 68.868 -0.161 0.000 1.084 347 T HN 0.494 nan 8.240 nan 0.000 0.483 348 F N 2.483 122.402 119.950 -0.053 0.000 2.385 348 F HA 0.514 5.041 4.527 -0.000 0.000 0.336 348 F C -1.450 174.232 175.800 -0.196 0.000 1.100 348 F CA -1.920 56.036 58.000 -0.072 0.000 1.116 348 F CB 0.472 39.388 39.000 -0.142 0.000 1.166 348 F HN 0.438 nan 8.300 nan 0.000 0.511 349 P HA 0.051 nan 4.420 nan 0.000 0.273 349 P C 0.200 177.259 177.300 -0.403 0.000 1.250 349 P CA -0.179 62.716 63.100 -0.342 0.000 0.793 349 P CB 0.841 32.152 31.700 -0.648 0.000 1.011 350 D N 0.511 120.766 120.400 -0.242 0.000 2.230 350 D HA -0.253 4.387 4.640 0.000 0.000 0.189 350 D C 1.510 177.720 176.300 -0.150 0.000 1.006 350 D CA 1.889 55.821 54.000 -0.113 0.000 0.853 350 D CB -0.603 40.220 40.800 0.039 0.000 0.959 350 D HN 0.513 nan 8.370 nan 0.000 0.449 351 F N -0.436 119.510 119.950 -0.007 0.000 2.546 351 F HA 0.152 4.680 4.527 0.000 0.000 0.298 351 F C 0.534 176.320 175.800 -0.023 0.000 1.120 351 F CA -0.224 57.769 58.000 -0.011 0.000 1.456 351 F CB -1.058 37.938 39.000 -0.006 0.000 1.088 351 F HN -0.249 nan 8.300 nan 0.000 0.572 352 V N 2.792 122.526 119.914 -0.301 0.000 2.508 352 V HA 0.127 4.247 4.120 0.000 0.000 0.281 352 V C 0.951 176.935 176.094 -0.183 0.000 1.041 352 V CA -0.213 61.964 62.300 -0.206 0.000 1.016 352 V CB 0.405 32.021 31.823 -0.344 0.000 0.984 352 V HN 0.508 nan 8.190 nan 0.000 0.478 353 T N 1.304 115.805 114.554 -0.088 0.000 2.788 353 T HA 0.210 4.560 4.350 0.000 0.000 0.287 353 T C 1.003 175.597 174.700 -0.176 0.000 1.007 353 T CA -0.269 61.798 62.100 -0.056 0.000 1.005 353 T CB 1.070 69.998 68.868 0.099 0.000 1.012 353 T HN 0.594 nan 8.240 nan 0.000 0.530 354 E N 1.110 121.245 120.200 -0.108 0.000 2.118 354 E HA 0.036 4.386 4.350 0.000 0.000 0.195 354 E C 2.238 178.751 176.600 -0.144 0.000 0.992 354 E CA 1.836 58.153 56.400 -0.137 0.000 0.804 354 E CB -0.994 28.671 29.700 -0.058 0.000 0.741 354 E HN 0.877 nan 8.360 nan 0.000 0.458 355 G N 0.035 108.803 108.800 -0.053 0.000 2.402 355 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 355 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 355 G C 1.668 176.250 174.900 -0.530 0.000 1.162 355 G CA 0.892 45.991 45.100 -0.003 0.000 0.777 355 G HN 0.412 nan 8.290 nan 0.000 0.539 356 A N 0.973 123.160 122.820 -1.054 0.000 1.877 356 A HA -0.022 4.298 4.320 0.000 0.000 0.216 356 A C 2.431 179.570 177.584 -0.740 0.000 1.186 356 A CA 1.641 52.858 52.037 -1.366 0.000 0.620 356 A CB -0.425 17.969 19.000 -1.009 0.000 0.822 356 A HN 0.346 nan 8.150 nan 0.000 0.443 357 R N -0.620 119.469 120.500 -0.685 0.000 2.091 357 R HA -0.199 4.141 4.340 0.000 0.000 0.238 357 R C 2.004 178.113 176.300 -0.319 0.000 1.136 357 R CA 1.764 57.378 56.100 -0.810 0.000 0.959 357 R CB -0.536 29.163 30.300 -1.002 0.000 0.856 357 R HN 0.706 nan 8.270 nan 0.000 0.437 358 D N 0.405 120.665 120.400 -0.232 0.000 2.084 358 D HA -0.171 4.469 4.640 0.000 0.000 0.194 358 D C 1.819 178.095 176.300 -0.040 0.000 0.990 358 D CA 0.846 54.821 54.000 -0.041 0.000 0.826 358 D CB 0.019 40.873 40.800 0.089 0.000 0.971 358 D HN 0.001 nan 8.370 nan 0.000 0.453 359 L N 0.430 121.502 121.223 -0.253 0.000 1.989 359 L HA -0.088 4.252 4.340 0.000 0.000 0.211 359 L C 2.155 178.911 176.870 -0.190 0.000 1.071 359 L CA 1.596 56.179 54.840 -0.429 0.000 0.749 359 L CB -0.610 41.021 42.059 -0.714 0.000 0.890 359 L HN 0.239 nan 8.230 nan 0.000 0.431 360 I N -1.149 119.330 120.570 -0.153 0.000 2.226 360 I HA -0.314 3.856 4.170 0.000 0.000 0.245 360 I C 2.389 178.548 176.117 0.070 0.000 1.100 360 I CA 1.420 62.704 61.300 -0.027 0.000 1.374 360 I CB -0.463 37.619 38.000 0.137 0.000 1.057 360 I HN 0.218 nan 8.210 nan 0.000 0.413 361 S N 0.341 116.159 115.700 0.197 0.000 2.383 361 S HA -0.176 4.294 4.470 0.000 0.000 0.229 361 S C 2.062 176.745 174.600 0.139 0.000 1.030 361 S CA 1.280 59.628 58.200 0.246 0.000 1.002 361 S CB -0.277 63.057 63.200 0.224 0.000 0.829 361 S HN 0.385 nan 8.310 nan 0.000 0.467 362 R N 0.540 121.091 120.500 0.086 0.000 2.073 362 R HA 0.089 4.429 4.340 0.000 0.000 0.229 362 R C 2.222 178.564 176.300 0.071 0.000 1.120 362 R CA 0.973 57.124 56.100 0.085 0.000 0.967 362 R CB -0.461 29.892 30.300 0.088 0.000 0.862 362 R HN 0.345 nan 8.270 nan 0.000 0.436 363 L N 0.672 121.906 121.223 0.018 0.000 2.141 363 L HA -0.107 4.233 4.340 0.000 0.000 0.209 363 L C 1.338 178.193 176.870 -0.025 0.000 1.094 363 L CA 0.895 55.734 54.840 -0.001 0.000 0.763 363 L CB -0.115 41.904 42.059 -0.067 0.000 0.908 363 L HN 0.156 nan 8.230 nan 0.000 0.437 364 L N 0.497 121.658 121.223 -0.103 0.000 3.035 364 L HA 0.152 4.492 4.340 0.000 0.000 0.232 364 L C 0.097 177.070 176.870 0.171 0.000 1.341 364 L CA -0.228 54.471 54.840 -0.235 0.000 1.177 364 L CB -0.358 41.385 42.059 -0.526 0.000 1.555 364 L HN 0.033 nan 8.230 nan 0.000 0.473 365 K N -0.405 120.147 120.400 0.253 0.000 2.218 365 K HA 0.071 4.391 4.320 0.000 0.000 0.276 365 K C 0.716 177.524 176.600 0.348 0.000 1.022 365 K CA -0.271 56.180 56.287 0.274 0.000 0.946 365 K CB 1.699 34.312 32.500 0.187 0.000 1.000 365 K HN 0.099 nan 8.250 nan 0.000 0.468 366 H N 1.486 120.673 119.070 0.195 0.000 2.326 366 H HA -0.081 4.475 4.556 0.000 0.000 0.301 366 H C 0.443 175.785 175.328 0.023 0.000 1.081 366 H CA 1.413 57.513 56.048 0.086 0.000 1.334 366 H CB 0.294 30.077 29.762 0.034 0.000 1.385 366 H HN 0.422 nan 8.280 nan 0.000 0.504 367 N N 0.730 119.512 118.700 0.137 0.000 2.420 367 N HA -0.015 4.725 4.740 0.000 0.000 0.262 367 N C -1.929 173.606 175.510 0.040 0.000 1.144 367 N CA -1.521 51.566 53.050 0.061 0.000 0.952 367 N CB 1.208 39.752 38.487 0.095 0.000 1.081 367 N HN 0.195 nan 8.380 nan 0.000 0.480 368 P HA -0.058 nan 4.420 nan 0.000 0.219 368 P C 0.874 178.202 177.300 0.048 0.000 1.146 368 P CA 1.077 64.191 63.100 0.022 0.000 0.808 368 P CB 0.303 31.995 31.700 -0.014 0.000 0.779 369 S N -0.672 115.051 115.700 0.038 0.000 2.447 369 S HA -0.137 4.333 4.470 0.000 0.000 0.233 369 S C 1.738 176.373 174.600 0.058 0.000 1.006 369 S CA 1.011 59.236 58.200 0.043 0.000 0.957 369 S CB -0.629 62.591 63.200 0.033 0.000 0.773 369 S HN 0.369 nan 8.310 nan 0.000 0.507 370 Q N 0.182 120.025 119.800 0.071 0.000 2.408 370 Q HA 0.175 4.515 4.340 0.000 0.000 0.205 370 Q C 0.273 176.330 176.000 0.094 0.000 0.919 370 Q CA 0.033 55.885 55.803 0.081 0.000 0.932 370 Q CB 0.295 29.085 28.738 0.087 0.000 1.058 370 Q HN 0.390 nan 8.270 nan 0.000 0.517 371 R N 2.091 122.653 120.500 0.103 0.000 2.590 371 R HA 0.097 4.437 4.340 0.000 0.000 0.274 371 R C -2.180 174.182 176.300 0.103 0.000 1.061 371 R CA -1.287 54.881 56.100 0.114 0.000 1.081 371 R CB -0.002 30.380 30.300 0.137 0.000 0.984 371 R HN 0.041 nan 8.270 nan 0.000 0.448 372 P HA 0.001 nan 4.420 nan 0.000 0.274 372 P C -0.499 176.865 177.300 0.107 0.000 1.260 372 P CA -0.023 63.140 63.100 0.104 0.000 0.793 372 P CB 0.618 32.386 31.700 0.113 0.000 1.048 373 M N 0.055 119.717 119.600 0.103 0.000 2.283 373 M HA 0.195 4.675 4.480 0.000 0.000 0.314 373 M C 1.806 178.170 176.300 0.107 0.000 1.153 373 M CA -0.470 54.895 55.300 0.108 0.000 1.084 373 M CB 0.250 32.907 32.600 0.095 0.000 1.468 373 M HN 0.176 nan 8.290 nan 0.000 0.474 374 L N 0.450 121.736 121.223 0.105 0.000 2.079 374 L HA -0.190 4.150 4.340 0.000 0.000 0.210 374 L C 2.656 179.577 176.870 0.086 0.000 1.081 374 L CA 1.061 55.950 54.840 0.081 0.000 0.752 374 L CB -0.625 41.459 42.059 0.040 0.000 0.896 374 L HN 0.679 nan 8.230 nan 0.000 0.433 375 R N 0.612 121.163 120.500 0.086 0.000 2.096 375 R HA -0.157 4.183 4.340 0.000 0.000 0.235 375 R C 2.045 178.402 176.300 0.095 0.000 1.127 375 R CA 1.444 57.595 56.100 0.084 0.000 0.968 375 R CB -0.336 30.009 30.300 0.075 0.000 0.861 375 R HN 0.507 nan 8.270 nan 0.000 0.440 376 E N -0.330 119.931 120.200 0.103 0.000 2.208 376 E HA -0.088 4.262 4.350 0.000 0.000 0.193 376 E C 1.935 178.635 176.600 0.166 0.000 0.988 376 E CA 0.821 57.294 56.400 0.122 0.000 0.828 376 E CB 0.123 29.894 29.700 0.118 0.000 0.763 376 E HN 0.048 nan 8.360 nan 0.000 0.478 377 V N 1.264 121.266 119.914 0.147 0.000 2.307 377 V HA -0.245 3.875 4.120 0.000 0.000 0.245 377 V C 2.245 178.445 176.094 0.177 0.000 1.045 377 V CA 1.416 63.810 62.300 0.156 0.000 1.024 377 V CB -0.410 31.481 31.823 0.113 0.000 0.651 377 V HN 0.258 nan 8.190 nan 0.000 0.449 378 L N -0.169 121.136 121.223 0.137 0.000 2.042 378 L HA -0.186 4.154 4.340 0.000 0.000 0.210 378 L C 2.206 179.152 176.870 0.126 0.000 1.076 378 L CA 1.656 56.568 54.840 0.121 0.000 0.749 378 L CB -0.543 41.573 42.059 0.094 0.000 0.893 378 L HN 0.381 nan 8.230 nan 0.000 0.432 379 E N -1.583 118.693 120.200 0.126 0.000 2.445 379 E HA -0.041 4.309 4.350 0.000 0.000 0.189 379 E C -0.028 176.648 176.600 0.126 0.000 1.069 379 E CA -0.169 56.293 56.400 0.103 0.000 0.871 379 E CB -0.059 29.686 29.700 0.076 0.000 0.991 379 E HN 0.415 nan 8.360 nan 0.000 0.481 380 H N 0.816 119.945 119.070 0.098 0.000 2.722 380 H HA 0.026 4.582 4.556 0.000 0.000 0.328 380 H C -1.664 173.743 175.328 0.133 0.000 1.067 380 H CA -1.639 54.483 56.048 0.124 0.000 1.447 380 H CB 1.127 30.989 29.762 0.167 0.000 1.469 380 H HN -0.140 nan 8.280 nan 0.000 0.544 381 P HA -0.246 nan 4.420 nan 0.000 0.217 381 P C 1.125 178.542 177.300 0.195 0.000 1.162 381 P CA 1.511 64.632 63.100 0.035 0.000 0.901 381 P CB -0.130 31.543 31.700 -0.046 0.000 0.793 382 W N -0.026 121.407 121.300 0.223 0.000 2.342 382 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 382 W C 1.879 178.482 176.519 0.140 0.000 1.213 382 W CA 1.310 58.773 57.345 0.198 0.000 1.251 382 W CB -0.557 29.047 29.460 0.240 0.000 1.136 382 W HN -0.197 nan 8.180 nan 0.000 0.526 383 I N 0.455 121.217 120.570 0.320 0.000 2.163 383 I HA -0.253 3.917 4.170 0.000 0.000 0.240 383 I C 2.573 178.661 176.117 -0.048 0.000 1.081 383 I CA 2.257 63.599 61.300 0.071 0.000 1.353 383 I CB -1.926 36.203 38.000 0.215 0.000 1.054 383 I HN 0.125 nan 8.210 nan 0.000 0.407 384 T N -0.369 114.198 114.554 0.023 0.000 2.867 384 T HA -0.004 4.346 4.350 0.000 0.000 0.268 384 T C 2.004 176.666 174.700 -0.063 0.000 1.057 384 T CA 1.023 63.116 62.100 -0.012 0.000 1.136 384 T CB -0.463 68.415 68.868 0.016 0.000 0.874 384 T HN 0.268 nan 8.240 nan 0.000 0.466 385 A N 2.271 125.039 122.820 -0.085 0.000 1.969 385 A HA -0.005 4.315 4.320 0.000 0.000 0.218 385 A C 2.342 179.811 177.584 -0.191 0.000 1.169 385 A CA 1.236 53.204 52.037 -0.116 0.000 0.635 385 A CB -0.380 18.563 19.000 -0.095 0.000 0.810 385 A HN 0.538 nan 8.150 nan 0.000 0.445 386 N N -0.934 117.578 118.700 -0.313 0.000 2.294 386 N HA 0.064 4.804 4.740 0.000 0.000 0.186 386 N C 0.408 175.743 175.510 -0.292 0.000 1.107 386 N CA 0.292 53.115 53.050 -0.379 0.000 0.884 386 N CB 0.294 38.354 38.487 -0.712 0.000 1.030 386 N HN 0.312 nan 8.380 nan 0.000 0.482 387 S N 0.374 115.938 115.700 -0.227 0.000 2.592 387 S HA 0.316 4.786 4.470 0.000 0.000 0.271 387 S C 0.566 175.094 174.600 -0.120 0.000 1.326 387 S CA -0.385 57.719 58.200 -0.160 0.000 1.024 387 S CB 0.832 63.975 63.200 -0.096 0.000 0.921 387 S HN 0.083 nan 8.310 nan 0.000 0.527 388 S N 0.000 115.634 115.700 -0.110 0.000 2.498 388 S HA 0.000 4.470 4.470 0.000 0.000 0.327 388 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 388 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517