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 1zbu_1_D DATA FIRST_RESID 125 DATA SEQUENCE SYYDYICIID FEATCEEGNP PEFVHEIIEF PVVLLNTHTL EIEDTFQQYV DATA SEQUENCE RPEINTQLSD FCISLTGITQ DQVDRADTFP QVLKKVIDLX KLKELGTKYK DATA SEQUENCE YSLLTDGSWD XSKFLNIQCQ LSRLKYPPFA KKWINIRKSY GNFYKVPRSQ DATA SEQUENCE TKLTIXLEKL GXDYDGRPHC GLDDSKNIAR IAVRXLQDGC ELRINEKXHA DATA SEQUENCE GQLXSVSSSL PIEGTPPPQX PHFRK 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 125 S HA 0.000 nan 4.470 nan 0.000 0.327 125 S C 0.000 174.611 174.600 0.018 0.000 1.055 125 S CA 0.000 58.223 58.200 0.038 0.000 1.107 125 S CB 0.000 63.234 63.200 0.057 0.000 0.593 126 Y N 1.457 121.690 120.300 -0.112 0.000 2.295 126 Y HA 0.561 5.112 4.550 0.000 0.000 0.331 126 Y C -0.089 175.707 175.900 -0.173 0.000 1.311 126 Y CA -0.650 57.302 58.100 -0.247 0.000 1.430 126 Y CB 0.535 38.889 38.460 -0.176 0.000 1.339 126 Y HN 0.761 nan 8.280 nan 0.000 0.552 127 Y N 2.019 121.930 120.300 -0.647 0.000 2.597 127 Y HA -0.067 4.483 4.550 0.000 0.000 0.336 127 Y C 1.220 176.987 175.900 -0.220 0.000 1.216 127 Y CA -0.241 57.629 58.100 -0.384 0.000 1.463 127 Y CB 0.180 38.352 38.460 -0.479 0.000 1.303 127 Y HN 0.606 nan 8.280 nan 0.000 0.576 128 D N 0.849 121.339 120.400 0.151 0.000 2.194 128 D HA -0.103 4.537 4.640 0.000 0.000 0.204 128 D C -0.398 175.753 176.300 -0.248 0.000 0.964 128 D CA 1.460 55.482 54.000 0.035 0.000 0.846 128 D CB 0.092 41.108 40.800 0.362 0.000 0.962 128 D HN 0.465 nan 8.370 nan 0.000 0.490 129 Y N -0.513 119.825 120.300 0.063 0.000 2.512 129 Y HA 0.451 5.001 4.550 0.000 0.000 0.348 129 Y C -0.212 175.704 175.900 0.027 0.000 0.990 129 Y CA -0.782 57.330 58.100 0.020 0.000 1.033 129 Y CB 2.119 40.582 38.460 0.006 0.000 1.259 129 Y HN -0.327 nan 8.280 nan 0.000 0.461 130 I N 2.710 123.377 120.570 0.161 0.000 2.362 130 I HA 0.289 4.460 4.170 0.000 0.000 0.289 130 I C -0.926 175.261 176.117 0.116 0.000 0.994 130 I CA -0.593 60.756 61.300 0.082 0.000 1.158 130 I CB 1.221 39.240 38.000 0.032 0.000 1.315 130 I HN 0.563 nan 8.210 nan 0.000 0.451 131 C N 8.407 127.786 119.300 0.132 0.000 2.239 131 C HA 0.545 5.005 4.460 0.000 0.000 0.325 131 C C 0.120 175.156 174.990 0.077 0.000 1.231 131 C CA -0.552 58.534 59.018 0.113 0.000 1.652 131 C CB -1.022 26.815 27.740 0.162 0.000 2.284 131 C HN 0.606 nan 8.230 nan 0.000 0.499 132 I N 7.776 128.364 120.570 0.029 0.000 2.297 132 I HA 0.387 4.557 4.170 0.000 0.000 0.291 132 I C 0.003 176.089 176.117 -0.051 0.000 1.033 132 I CA 0.222 61.511 61.300 -0.017 0.000 1.253 132 I CB 0.607 38.586 38.000 -0.035 0.000 1.396 132 I HN 0.506 nan 8.210 nan 0.000 0.476 133 I N 5.856 126.357 120.570 -0.116 0.000 2.433 133 I HA 0.339 4.509 4.170 0.000 0.000 0.292 133 I C -0.843 174.989 176.117 -0.475 0.000 1.001 133 I CA -0.289 60.854 61.300 -0.262 0.000 1.119 133 I CB 1.881 39.727 38.000 -0.256 0.000 1.289 133 I HN 0.483 nan 8.210 nan 0.000 0.438 134 D N 6.269 126.344 120.400 -0.541 0.000 2.337 134 D HA 0.322 4.962 4.640 0.000 0.000 0.238 134 D C -0.943 175.115 176.300 -0.403 0.000 1.331 134 D CA -0.294 53.418 54.000 -0.479 0.000 0.967 134 D CB 0.637 41.270 40.800 -0.278 0.000 1.382 134 D HN 0.013 nan 8.370 nan 0.000 0.549 135 F N 1.243 121.088 119.950 -0.175 0.000 2.444 135 F HA 0.348 4.875 4.527 0.000 0.000 0.331 135 F C 1.458 177.188 175.800 -0.116 0.000 1.167 135 F CA -0.099 57.807 58.000 -0.156 0.000 1.262 135 F CB 0.635 39.533 39.000 -0.170 0.000 1.196 135 F HN 0.095 nan 8.300 nan 0.000 0.583 136 E N 0.766 121.035 120.200 0.114 0.000 2.207 136 E HA 0.732 5.082 4.350 0.000 0.000 0.270 136 E C -0.753 175.784 176.600 -0.106 0.000 0.927 136 E CA -0.824 55.593 56.400 0.028 0.000 0.799 136 E CB 2.232 31.988 29.700 0.093 0.000 1.172 136 E HN 0.627 nan 8.360 nan 0.000 0.404 137 A N 1.084 123.773 122.820 -0.218 0.000 2.485 137 A HA 0.652 4.972 4.320 0.000 0.000 0.292 137 A C -0.123 177.464 177.584 0.005 0.000 1.147 137 A CA -0.699 51.169 52.037 -0.282 0.000 0.750 137 A CB 0.926 19.408 19.000 -0.864 0.000 1.331 137 A HN 0.592 nan 8.150 nan 0.000 0.419 138 T N -1.362 113.266 114.554 0.123 0.000 2.900 138 T HA 0.487 4.837 4.350 0.000 0.000 0.307 138 T C 0.308 175.263 174.700 0.425 0.000 1.065 138 T CA 0.297 62.558 62.100 0.268 0.000 1.105 138 T CB -0.366 68.688 68.868 0.309 0.000 0.979 138 T HN 1.838 nan 8.240 nan 0.000 0.544 139 C N 0.348 119.758 119.300 0.185 0.000 3.311 139 C HA 0.832 5.292 4.460 0.000 0.000 0.325 139 C C -1.005 173.728 174.990 -0.429 0.000 1.352 139 C CA -1.103 57.844 59.018 -0.118 0.000 1.308 139 C CB 1.508 29.388 27.740 0.234 0.000 1.619 139 C HN 0.967 nan 8.230 nan 0.000 0.469 140 E N 0.195 119.934 120.200 -0.769 0.000 2.281 140 E HA 0.432 4.782 4.350 0.000 0.000 0.262 140 E C -0.870 175.150 176.600 -0.967 0.000 0.933 140 E CA -0.496 55.503 56.400 -0.668 0.000 0.809 140 E CB 1.889 31.188 29.700 -0.668 0.000 1.242 140 E HN 0.860 nan 8.360 nan 0.000 0.418 141 E N -0.288 119.356 120.200 -0.926 0.000 2.413 141 E HA 0.185 4.535 4.350 0.000 0.000 0.263 141 E C 0.589 176.805 176.600 -0.641 0.000 1.015 141 E CA 0.888 56.628 56.400 -1.101 0.000 0.916 141 E CB 0.146 29.582 29.700 -0.440 0.000 0.947 141 E HN 0.700 nan 8.360 nan 0.000 0.440 142 G N 4.107 112.585 108.800 -0.537 0.000 2.148 142 G HA2 -0.418 3.542 3.960 0.000 0.000 0.254 142 G HA3 -0.418 3.542 3.960 0.000 0.000 0.254 142 G C 0.371 175.136 174.900 -0.224 0.000 0.981 142 G CA 0.483 45.423 45.100 -0.266 0.000 0.670 142 G HN 0.997 nan 8.290 nan 0.000 0.528 143 N N -0.441 118.076 118.700 -0.306 0.000 2.650 143 N HA -0.110 4.630 4.740 0.000 0.000 0.272 143 N C -1.953 173.505 175.510 -0.085 0.000 1.058 143 N CA 0.943 53.902 53.050 -0.152 0.000 0.765 143 N CB -0.413 38.049 38.487 -0.043 0.000 0.902 143 N HN 0.525 nan 8.380 nan 0.000 0.551 144 P HA 0.130 nan 4.420 nan 0.000 0.271 144 P C -1.926 175.404 177.300 0.050 0.000 1.220 144 P CA -1.127 61.951 63.100 -0.038 0.000 0.768 144 P CB 0.696 32.369 31.700 -0.045 0.000 0.848 145 P HA -0.045 nan 4.420 nan 0.000 0.222 145 P C 0.745 178.101 177.300 0.094 0.000 1.153 145 P CA 1.186 64.332 63.100 0.077 0.000 0.798 145 P CB 0.222 31.946 31.700 0.040 0.000 0.796 146 E N -1.172 119.074 120.200 0.077 0.000 2.465 146 E HA 0.087 4.437 4.350 0.000 0.000 0.191 146 E C -0.022 176.610 176.600 0.054 0.000 1.053 146 E CA -0.459 55.975 56.400 0.057 0.000 0.869 146 E CB -0.526 29.192 29.700 0.030 0.000 0.977 146 E HN 0.274 nan 8.360 nan 0.000 0.483 147 F N 1.467 121.360 119.950 -0.095 0.000 2.504 147 F HA 0.027 4.554 4.527 0.000 0.000 0.369 147 F C 0.268 175.901 175.800 -0.279 0.000 1.082 147 F CA -0.405 57.476 58.000 -0.199 0.000 1.216 147 F CB 0.653 39.487 39.000 -0.277 0.000 1.108 147 F HN -0.343 nan 8.300 nan 0.000 0.554 148 V N 7.435 126.829 119.914 -0.867 0.000 2.405 148 V HA 0.074 4.194 4.120 0.000 0.000 0.264 148 V C 0.330 175.971 176.094 -0.755 0.000 1.048 148 V CA -0.479 61.463 62.300 -0.597 0.000 0.966 148 V CB -0.262 31.321 31.823 -0.399 0.000 1.015 148 V HN 0.605 nan 8.190 nan 0.000 0.477 149 H N 3.983 122.964 119.070 -0.149 0.000 2.562 149 H HA 0.483 5.039 4.556 0.000 0.000 0.352 149 H C -0.252 175.004 175.328 -0.120 0.000 1.125 149 H CA -0.121 55.921 56.048 -0.009 0.000 1.379 149 H CB 1.508 31.381 29.762 0.185 0.000 1.464 149 H HN 0.644 nan 8.280 nan 0.000 0.563 150 E N 1.868 122.063 120.200 -0.009 0.000 2.234 150 E HA 0.290 4.640 4.350 0.000 0.000 0.266 150 E C -0.219 176.283 176.600 -0.164 0.000 0.877 150 E CA -0.676 55.655 56.400 -0.114 0.000 0.758 150 E CB 2.328 31.979 29.700 -0.081 0.000 1.170 150 E HN 0.403 nan 8.360 nan 0.000 0.415 151 I N 4.421 124.824 120.570 -0.279 0.000 2.668 151 I HA -0.048 4.122 4.170 0.000 0.000 0.285 151 I C 1.181 177.278 176.117 -0.033 0.000 1.168 151 I CA 0.776 61.918 61.300 -0.264 0.000 1.424 151 I CB 0.249 37.988 38.000 -0.435 0.000 1.377 151 I HN 0.617 nan 8.210 nan 0.000 0.560 152 I N 1.926 122.516 120.570 0.032 0.000 4.240 152 I HA 0.431 4.601 4.170 0.000 0.000 0.331 152 I C 0.332 176.600 176.117 0.252 0.000 1.381 152 I CA -0.032 61.354 61.300 0.143 0.000 1.136 152 I CB 0.413 38.485 38.000 0.119 0.000 1.137 152 I HN 0.523 nan 8.210 nan 0.000 0.411 153 E N 1.403 121.735 120.200 0.220 0.000 2.291 153 E HA 0.339 4.689 4.350 0.000 0.000 0.276 153 E C -1.913 174.866 176.600 0.298 0.000 0.896 153 E CA -0.664 55.867 56.400 0.218 0.000 0.774 153 E CB 2.230 32.030 29.700 0.166 0.000 1.227 153 E HN 0.289 nan 8.360 nan 0.000 0.413 154 F N 6.924 126.948 119.950 0.125 0.000 2.449 154 F HA 0.416 4.943 4.527 0.000 0.000 0.344 154 F C -2.342 173.471 175.800 0.022 0.000 1.180 154 F CA -2.178 55.937 58.000 0.192 0.000 1.209 154 F CB 1.029 40.171 39.000 0.237 0.000 1.440 154 F HN 0.278 nan 8.300 nan 0.000 0.526 155 P HA 0.305 nan 4.420 nan 0.000 0.282 155 P C -1.166 176.236 177.300 0.169 0.000 1.259 155 P CA -0.309 62.871 63.100 0.134 0.000 0.826 155 P CB 2.689 34.394 31.700 0.008 0.000 1.064 156 V N 1.811 121.794 119.914 0.115 0.000 2.709 156 V HA 0.400 4.520 4.120 0.000 0.000 0.308 156 V C -0.295 175.781 176.094 -0.029 0.000 1.062 156 V CA -0.687 61.673 62.300 0.100 0.000 0.901 156 V CB 2.440 34.383 31.823 0.200 0.000 1.003 156 V HN 0.250 nan 8.190 nan 0.000 0.425 157 V N 5.739 125.623 119.914 -0.049 0.000 2.482 157 V HA 0.464 4.584 4.120 0.000 0.000 0.295 157 V C -0.492 175.565 176.094 -0.061 0.000 1.026 157 V CA -0.447 61.789 62.300 -0.106 0.000 0.856 157 V CB 1.852 33.620 31.823 -0.091 0.000 1.001 157 V HN 0.649 nan 8.190 nan 0.000 0.424 158 L N 5.670 126.840 121.223 -0.087 0.000 2.257 158 L HA 0.521 4.861 4.340 0.000 0.000 0.290 158 L C -0.559 176.356 176.870 0.074 0.000 1.044 158 L CA -0.529 54.318 54.840 0.012 0.000 0.810 158 L CB 1.400 43.435 42.059 -0.040 0.000 1.193 158 L HN 0.451 nan 8.230 nan 0.000 0.425 159 L N 4.806 126.096 121.223 0.111 0.000 2.272 159 L HA 0.384 4.724 4.340 0.000 0.000 0.289 159 L C 0.023 176.884 176.870 -0.015 0.000 1.032 159 L CA -0.044 54.822 54.840 0.043 0.000 0.810 159 L CB 1.123 43.191 42.059 0.015 0.000 1.205 159 L HN 0.457 nan 8.230 nan 0.000 0.422 160 N N 2.309 120.924 118.700 -0.141 0.000 2.420 160 N HA 0.015 4.755 4.740 0.000 0.000 0.262 160 N C 1.030 176.369 175.510 -0.285 0.000 1.144 160 N CA 0.685 53.470 53.050 -0.442 0.000 0.952 160 N CB 1.274 39.557 38.487 -0.339 0.000 1.081 160 N HN 0.836 nan 8.380 nan 0.000 0.480 161 T N 1.128 115.469 114.554 -0.354 0.000 2.995 161 T HA -0.075 4.275 4.350 0.000 0.000 0.269 161 T C 1.292 175.828 174.700 -0.273 0.000 1.091 161 T CA 1.040 63.000 62.100 -0.233 0.000 1.128 161 T CB -0.248 68.540 68.868 -0.134 0.000 0.891 161 T HN 0.538 nan 8.240 nan 0.000 0.492 162 H N 1.871 120.888 119.070 -0.088 0.000 2.343 162 H HA 0.045 4.601 4.556 0.000 0.000 0.303 162 H C 2.873 178.167 175.328 -0.057 0.000 1.068 162 H CA 2.026 58.040 56.048 -0.057 0.000 1.359 162 H CB -0.737 28.989 29.762 -0.060 0.000 1.402 162 H HN 0.649 nan 8.280 nan 0.000 0.515 163 T N -0.727 113.843 114.554 0.026 0.000 3.067 163 T HA 0.073 4.423 4.350 0.000 0.000 0.261 163 T C 1.236 175.924 174.700 -0.021 0.000 1.110 163 T CA 0.152 62.252 62.100 -0.001 0.000 1.113 163 T CB -0.331 68.528 68.868 -0.015 0.000 0.917 163 T HN 0.316 nan 8.240 nan 0.000 0.499 164 L N 0.697 121.894 121.223 -0.042 0.000 3.843 164 L HA -0.155 4.186 4.340 0.000 0.000 0.411 164 L C -0.578 176.271 176.870 -0.035 0.000 1.205 164 L CA 0.515 55.332 54.840 -0.038 0.000 0.945 164 L CB -1.658 40.386 42.059 -0.025 0.000 1.929 164 L HN 0.568 nan 8.230 nan 0.000 0.934 165 E N 0.102 120.276 120.200 -0.043 0.000 2.238 165 E HA 0.524 4.874 4.350 0.000 0.000 0.267 165 E C -0.067 176.511 176.600 -0.038 0.000 0.887 165 E CA -1.091 55.288 56.400 -0.036 0.000 0.769 165 E CB 2.283 31.965 29.700 -0.030 0.000 1.187 165 E HN 0.123 nan 8.360 nan 0.000 0.416 166 I N 2.321 122.867 120.570 -0.040 0.000 2.581 166 I HA -0.086 4.084 4.170 0.000 0.000 0.285 166 I C 1.454 177.541 176.117 -0.049 0.000 1.129 166 I CA 0.730 62.001 61.300 -0.047 0.000 1.397 166 I CB 0.192 38.152 38.000 -0.067 0.000 1.399 166 I HN 0.578 nan 8.210 nan 0.000 0.537 167 E N 3.919 124.102 120.200 -0.029 0.000 2.307 167 E HA 0.067 4.417 4.350 0.000 0.000 0.195 167 E C -0.347 176.192 176.600 -0.101 0.000 0.975 167 E CA 0.547 56.931 56.400 -0.025 0.000 0.878 167 E CB 0.530 30.270 29.700 0.067 0.000 0.845 167 E HN 0.617 nan 8.360 nan 0.000 0.488 168 D N 0.318 120.603 120.400 -0.191 0.000 2.947 168 D HA 0.136 4.776 4.640 0.000 0.000 0.224 168 D C -0.887 175.042 176.300 -0.618 0.000 1.230 168 D CA -0.161 53.575 54.000 -0.440 0.000 0.871 168 D CB 2.255 42.788 40.800 -0.445 0.000 1.671 168 D HN -0.016 nan 8.370 nan 0.000 0.507 169 T N -1.118 112.953 114.554 -0.805 0.000 2.886 169 T HA 0.757 5.107 4.350 0.000 0.000 0.292 169 T C -0.899 173.301 174.700 -0.835 0.000 1.012 169 T CA -0.709 61.004 62.100 -0.645 0.000 0.982 169 T CB 0.916 69.603 68.868 -0.302 0.000 1.018 169 T HN 0.234 nan 8.240 nan 0.000 0.451 170 F N 1.474 121.378 119.950 -0.076 0.000 2.612 170 F HA 0.422 4.949 4.527 0.000 0.000 0.332 170 F C 0.230 175.970 175.800 -0.100 0.000 1.167 170 F CA -1.117 56.828 58.000 -0.092 0.000 0.970 170 F CB 2.173 41.102 39.000 -0.119 0.000 1.234 170 F HN 0.342 nan 8.300 nan 0.000 0.453 171 Q N 3.759 123.587 119.800 0.047 0.000 2.243 171 Q HA 0.475 4.815 4.340 0.000 0.000 0.252 171 Q C -0.908 175.007 176.000 -0.142 0.000 0.909 171 Q CA -0.212 55.539 55.803 -0.087 0.000 0.922 171 Q CB 2.135 30.794 28.738 -0.132 0.000 1.215 171 Q HN 0.720 nan 8.270 nan 0.000 0.427 172 Q N 2.514 122.168 119.800 -0.243 0.000 2.320 172 Q HA 0.339 4.680 4.340 0.000 0.000 0.272 172 Q C -1.366 174.463 176.000 -0.284 0.000 1.023 172 Q CA -0.572 55.113 55.803 -0.197 0.000 0.855 172 Q CB 1.742 30.437 28.738 -0.072 0.000 1.367 172 Q HN 0.493 nan 8.270 nan 0.000 0.406 173 Y N -0.031 120.333 120.300 0.107 0.000 2.376 173 Y HA 0.554 5.104 4.550 0.000 0.000 0.325 173 Y C 0.167 176.144 175.900 0.128 0.000 1.199 173 Y CA -0.788 57.382 58.100 0.117 0.000 1.206 173 Y CB 1.389 39.898 38.460 0.081 0.000 1.229 173 Y HN 0.270 nan 8.280 nan 0.000 0.480 174 V N 2.404 122.506 119.914 0.314 0.000 2.540 174 V HA 0.441 4.561 4.120 0.000 0.000 0.302 174 V C -0.360 175.847 176.094 0.189 0.000 1.035 174 V CA -1.360 61.089 62.300 0.248 0.000 0.873 174 V CB 1.645 33.650 31.823 0.303 0.000 0.992 174 V HN 0.657 nan 8.190 nan 0.000 0.428 175 R N 6.176 126.767 120.500 0.151 0.000 2.242 175 R HA 0.350 4.690 4.340 0.000 0.000 0.334 175 R C -2.398 173.958 176.300 0.094 0.000 1.071 175 R CA -1.360 54.803 56.100 0.106 0.000 0.922 175 R CB 0.930 31.280 30.300 0.083 0.000 1.023 175 R HN 0.492 nan 8.270 nan 0.000 0.458 176 P HA 0.081 nan 4.420 nan 0.000 0.276 176 P C -0.666 176.655 177.300 0.035 0.000 1.230 176 P CA -0.042 63.085 63.100 0.045 0.000 0.776 176 P CB 1.314 33.035 31.700 0.034 0.000 0.888 177 E N 1.674 121.889 120.200 0.025 0.000 2.162 177 E HA -0.014 4.336 4.350 0.000 0.000 0.193 177 E C 1.670 178.270 176.600 0.000 0.000 0.953 177 E CA 0.413 56.825 56.400 0.020 0.000 0.849 177 E CB -0.063 29.654 29.700 0.029 0.000 0.810 177 E HN 0.316 nan 8.360 nan 0.000 0.470 178 I N 1.421 121.979 120.570 -0.020 0.000 2.252 178 I HA -0.154 4.016 4.170 0.000 0.000 0.245 178 I C 0.760 176.854 176.117 -0.038 0.000 1.102 178 I CA 1.224 62.498 61.300 -0.043 0.000 1.385 178 I CB -0.745 37.205 38.000 -0.082 0.000 1.064 178 I HN -0.033 nan 8.210 nan 0.000 0.414 179 N N -0.083 118.601 118.700 -0.027 0.000 2.918 179 N HA 0.140 4.880 4.740 0.000 0.000 0.270 179 N C 0.946 176.475 175.510 0.031 0.000 1.536 179 N CA -0.083 52.971 53.050 0.007 0.000 0.877 179 N CB 0.660 39.162 38.487 0.025 0.000 1.190 179 N HN -0.025 nan 8.380 nan 0.000 0.492 180 T N -0.199 114.369 114.554 0.024 0.000 2.699 180 T HA -0.186 4.164 4.350 0.000 0.000 0.268 180 T C 0.788 175.508 174.700 0.034 0.000 1.036 180 T CA 1.404 63.520 62.100 0.028 0.000 1.147 180 T CB -0.046 68.834 68.868 0.021 0.000 0.862 180 T HN 0.348 nan 8.240 nan 0.000 0.446 181 Q N 0.822 120.644 119.800 0.037 0.000 2.286 181 Q HA 0.434 4.774 4.340 0.000 0.000 0.257 181 Q C -0.866 175.168 176.000 0.057 0.000 0.941 181 Q CA -0.348 55.479 55.803 0.040 0.000 0.912 181 Q CB 0.618 29.376 28.738 0.034 0.000 1.192 181 Q HN 0.181 nan 8.270 nan 0.000 0.410 182 L N 1.837 123.090 121.223 0.049 0.000 2.326 182 L HA 0.322 4.662 4.340 0.000 0.000 0.278 182 L C 0.224 177.128 176.870 0.057 0.000 1.092 182 L CA 0.234 55.110 54.840 0.061 0.000 0.810 182 L CB 1.003 43.087 42.059 0.042 0.000 1.153 182 L HN 0.759 nan 8.230 nan 0.000 0.439 183 S N 1.175 116.918 115.700 0.072 0.000 2.584 183 S HA 0.100 4.570 4.470 0.000 0.000 0.270 183 S C 0.716 175.359 174.600 0.072 0.000 1.346 183 S CA -0.583 57.657 58.200 0.067 0.000 1.018 183 S CB 0.636 63.875 63.200 0.065 0.000 0.899 183 S HN 0.599 nan 8.310 nan 0.000 0.542 184 D N 0.648 121.088 120.400 0.067 0.000 2.104 184 D HA -0.094 4.546 4.640 0.000 0.000 0.194 184 D C 1.372 177.709 176.300 0.063 0.000 0.994 184 D CA 1.226 55.257 54.000 0.051 0.000 0.830 184 D CB -0.504 40.323 40.800 0.045 0.000 0.959 184 D HN 0.658 nan 8.370 nan 0.000 0.452 185 F N 0.990 120.916 119.950 -0.040 0.000 2.091 185 F HA -0.325 4.202 4.527 0.000 0.000 0.299 185 F C 2.482 178.252 175.800 -0.050 0.000 1.103 185 F CA 1.607 59.577 58.000 -0.050 0.000 1.228 185 F CB -0.446 38.513 39.000 -0.068 0.000 0.984 185 F HN 0.083 nan 8.300 nan 0.000 0.477 186 C N 0.939 120.319 119.300 0.133 0.000 2.442 186 C HA -0.180 4.280 4.460 0.000 0.000 0.279 186 C C 2.741 177.691 174.990 -0.067 0.000 1.237 186 C CA 1.532 60.572 59.018 0.036 0.000 1.722 186 C CB -1.398 26.407 27.740 0.108 0.000 2.056 186 C HN 0.608 nan 8.230 nan 0.000 0.469 187 I N 0.825 121.376 120.570 -0.031 0.000 2.113 187 I HA -0.249 3.921 4.170 0.000 0.000 0.242 187 I C 2.856 178.923 176.117 -0.084 0.000 1.064 187 I CA 2.239 63.513 61.300 -0.043 0.000 1.320 187 I CB -0.747 37.239 38.000 -0.024 0.000 1.028 187 I HN 0.470 nan 8.210 nan 0.000 0.406 188 S N 0.738 116.364 115.700 -0.123 0.000 2.359 188 S HA -0.219 4.251 4.470 0.000 0.000 0.224 188 S C 1.972 176.436 174.600 -0.227 0.000 1.035 188 S CA 1.889 59.993 58.200 -0.160 0.000 1.018 188 S CB -0.350 62.745 63.200 -0.175 0.000 0.876 188 S HN 0.382 nan 8.310 nan 0.000 0.448 189 L N 1.244 122.243 121.223 -0.372 0.000 2.131 189 L HA 0.090 4.430 4.340 0.000 0.000 0.206 189 L C 2.465 179.170 176.870 -0.274 0.000 1.087 189 L CA 2.356 56.933 54.840 -0.440 0.000 0.767 189 L CB -0.862 40.773 42.059 -0.707 0.000 0.917 189 L HN 0.563 nan 8.230 nan 0.000 0.441 190 T N -4.616 109.847 114.554 -0.151 0.000 3.051 190 T HA 0.320 4.670 4.350 0.000 0.000 0.255 190 T C 1.601 176.320 174.700 0.032 0.000 1.085 190 T CA 0.438 62.527 62.100 -0.019 0.000 1.109 190 T CB 0.053 68.935 68.868 0.023 0.000 0.921 190 T HN 0.598 nan 8.240 nan 0.000 0.488 191 G N 1.590 110.386 108.800 -0.006 0.000 2.199 191 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 191 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 191 G C 0.061 174.966 174.900 0.008 0.000 0.982 191 G CA 0.068 45.176 45.100 0.012 0.000 0.632 191 G HN 0.668 nan 8.290 nan 0.000 0.529 192 I N 2.826 123.402 120.570 0.009 0.000 2.441 192 I HA 0.371 4.541 4.170 0.000 0.000 0.287 192 I C 1.284 177.361 176.117 -0.067 0.000 1.049 192 I CA 0.164 61.443 61.300 -0.036 0.000 1.381 192 I CB 1.097 39.103 38.000 0.011 0.000 1.409 192 I HN 0.269 nan 8.210 nan 0.000 0.523 193 T N 1.492 115.979 114.554 -0.113 0.000 2.913 193 T HA 0.140 4.490 4.350 0.000 0.000 0.287 193 T C 0.654 175.304 174.700 -0.083 0.000 1.008 193 T CA -0.729 61.320 62.100 -0.084 0.000 1.067 193 T CB 1.799 70.619 68.868 -0.079 0.000 0.996 193 T HN 0.581 nan 8.240 nan 0.000 0.513 194 Q N 0.901 120.673 119.800 -0.047 0.000 2.077 194 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 194 Q C 1.733 177.706 176.000 -0.045 0.000 0.989 194 Q CA 2.532 58.316 55.803 -0.032 0.000 0.853 194 Q CB -0.846 27.883 28.738 -0.015 0.000 0.907 194 Q HN 0.928 nan 8.270 nan 0.000 0.418 195 D N -0.826 119.543 120.400 -0.053 0.000 2.104 195 D HA -0.202 4.438 4.640 0.000 0.000 0.194 195 D C 1.816 178.070 176.300 -0.078 0.000 0.994 195 D CA 1.610 55.579 54.000 -0.051 0.000 0.830 195 D CB -0.133 40.640 40.800 -0.045 0.000 0.959 195 D HN 0.433 nan 8.370 nan 0.000 0.452 196 Q N -0.596 119.117 119.800 -0.145 0.000 2.173 196 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 196 Q C 2.331 178.220 176.000 -0.186 0.000 0.989 196 Q CA 1.899 57.548 55.803 -0.257 0.000 0.872 196 Q CB -0.100 28.311 28.738 -0.545 0.000 0.909 196 Q HN 0.506 nan 8.270 nan 0.000 0.420 197 V N -2.919 116.929 119.914 -0.110 0.000 3.052 197 V HA -0.065 4.055 4.120 0.000 0.000 0.254 197 V C 1.304 177.406 176.094 0.014 0.000 1.100 197 V CA 1.206 63.498 62.300 -0.014 0.000 1.112 197 V CB -0.159 31.673 31.823 0.015 0.000 0.738 197 V HN 0.083 nan 8.190 nan 0.000 0.469 198 D N 1.328 121.726 120.400 -0.004 0.000 2.178 198 D HA -0.083 4.558 4.640 0.000 0.000 0.202 198 D C 2.330 178.639 176.300 0.015 0.000 0.974 198 D CA 1.273 55.277 54.000 0.008 0.000 0.841 198 D CB -0.102 40.697 40.800 -0.001 0.000 0.953 198 D HN 0.502 nan 8.370 nan 0.000 0.478 199 R N 0.657 121.164 120.500 0.010 0.000 2.200 199 R HA 0.211 4.551 4.340 0.000 0.000 0.208 199 R C 1.049 177.377 176.300 0.048 0.000 1.033 199 R CA 0.028 56.142 56.100 0.023 0.000 1.000 199 R CB 0.198 30.507 30.300 0.015 0.000 0.906 199 R HN -0.009 nan 8.270 nan 0.000 0.462 200 A N 1.741 124.602 122.820 0.068 0.000 2.366 200 A HA 0.079 4.399 4.320 0.000 0.000 0.249 200 A C -0.248 177.388 177.584 0.087 0.000 1.084 200 A CA -0.396 51.707 52.037 0.111 0.000 0.794 200 A CB 0.291 19.392 19.000 0.169 0.000 1.034 200 A HN 0.020 nan 8.150 nan 0.000 0.491 201 D N 0.453 120.903 120.400 0.083 0.000 2.371 201 D HA 0.337 4.977 4.640 0.000 0.000 0.242 201 D C 0.981 177.335 176.300 0.090 0.000 1.218 201 D CA 0.779 54.817 54.000 0.064 0.000 0.945 201 D CB 0.537 41.356 40.800 0.032 0.000 1.137 201 D HN 0.704 nan 8.370 nan 0.000 0.464 202 T N -1.604 113.001 114.554 0.086 0.000 2.813 202 T HA 0.029 4.379 4.350 0.000 0.000 0.297 202 T C 1.305 176.097 174.700 0.154 0.000 1.036 202 T CA -0.601 61.576 62.100 0.128 0.000 1.044 202 T CB 0.314 69.256 68.868 0.125 0.000 0.993 202 T HN 0.291 nan 8.240 nan 0.000 0.535 203 F N 2.737 122.731 119.950 0.073 0.000 2.095 203 F HA 0.077 4.604 4.527 0.000 0.000 0.298 203 F C -0.979 174.864 175.800 0.072 0.000 1.104 203 F CA 0.962 59.011 58.000 0.082 0.000 1.232 203 F CB -1.478 37.554 39.000 0.053 0.000 0.987 203 F HN 0.466 nan 8.300 nan 0.000 0.475 204 P HA -0.207 nan 4.420 nan 0.000 0.215 204 P C 1.418 178.632 177.300 -0.144 0.000 1.153 204 P CA 2.076 65.125 63.100 -0.084 0.000 0.853 204 P CB -0.142 31.648 31.700 0.151 0.000 0.788 205 Q N -0.770 118.997 119.800 -0.054 0.000 2.061 205 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 205 Q C 2.129 178.037 176.000 -0.154 0.000 0.984 205 Q CA 1.516 57.276 55.803 -0.073 0.000 0.846 205 Q CB -0.885 27.841 28.738 -0.020 0.000 0.902 205 Q HN 0.064 nan 8.270 nan 0.000 0.421 206 V N 0.745 120.556 119.914 -0.173 0.000 2.295 206 V HA -0.266 3.854 4.120 0.000 0.000 0.246 206 V C 2.160 178.006 176.094 -0.414 0.000 1.049 206 V CA 1.599 63.761 62.300 -0.229 0.000 1.024 206 V CB -0.604 31.163 31.823 -0.093 0.000 0.648 206 V HN 0.346 nan 8.190 nan 0.000 0.447 207 L N 0.480 121.376 121.223 -0.544 0.000 2.043 207 L HA -0.207 4.133 4.340 0.000 0.000 0.212 207 L C 2.420 179.085 176.870 -0.341 0.000 1.075 207 L CA 2.332 56.868 54.840 -0.508 0.000 0.752 207 L CB -0.764 40.939 42.059 -0.592 0.000 0.891 207 L HN 0.276 nan 8.230 nan 0.000 0.432 208 K N -0.158 120.077 120.400 -0.275 0.000 2.032 208 K HA -0.188 4.133 4.320 0.000 0.000 0.209 208 K C 2.062 178.522 176.600 -0.233 0.000 1.048 208 K CA 1.629 57.793 56.287 -0.205 0.000 0.927 208 K CB -0.191 32.220 32.500 -0.147 0.000 0.712 208 K HN 0.214 nan 8.250 nan 0.000 0.441 209 K N 0.102 120.347 120.400 -0.259 0.000 2.032 209 K HA -0.109 4.211 4.320 0.000 0.000 0.209 209 K C 2.127 178.508 176.600 -0.365 0.000 1.048 209 K CA 1.606 57.723 56.287 -0.283 0.000 0.927 209 K CB -0.635 31.706 32.500 -0.265 0.000 0.712 209 K HN 0.059 nan 8.250 nan 0.000 0.441 210 V N 2.032 121.676 119.914 -0.451 0.000 2.332 210 V HA -0.242 3.878 4.120 0.000 0.000 0.248 210 V C 2.378 178.237 176.094 -0.393 0.000 1.055 210 V CA 1.618 63.614 62.300 -0.508 0.000 1.038 210 V CB -0.426 30.917 31.823 -0.800 0.000 0.651 210 V HN 0.240 nan 8.190 nan 0.000 0.450 211 I N 0.043 120.414 120.570 -0.331 0.000 2.315 211 I HA -0.208 3.962 4.170 0.000 0.000 0.248 211 I C 2.239 178.185 176.117 -0.284 0.000 1.117 211 I CA 1.432 62.549 61.300 -0.305 0.000 1.404 211 I CB -0.499 37.369 38.000 -0.220 0.000 1.071 211 I HN 0.319 nan 8.210 nan 0.000 0.419 212 D N 0.573 120.814 120.400 -0.265 0.000 2.117 212 D HA -0.070 4.570 4.640 0.000 0.000 0.197 212 D C 1.240 177.367 176.300 -0.289 0.000 0.987 212 D CA 0.778 54.633 54.000 -0.243 0.000 0.829 212 D CB -0.204 40.466 40.800 -0.218 0.000 0.961 212 D HN 0.004 nan 8.370 nan 0.000 0.460 216 L N 2.601 123.726 121.223 -0.163 0.000 2.046 216 L HA -0.056 4.284 4.340 0.000 0.000 0.208 216 L C 1.888 178.703 176.870 -0.091 0.000 1.077 216 L CA 1.923 56.688 54.840 -0.125 0.000 0.747 216 L CB -0.020 41.948 42.059 -0.152 0.000 0.896 216 L HN -0.016 nan 8.230 nan 0.000 0.432 217 K N 0.329 120.656 120.400 -0.122 0.000 2.487 217 K HA -0.015 4.305 4.320 0.000 0.000 0.192 217 K C 0.114 176.676 176.600 -0.062 0.000 1.027 217 K CA 0.333 56.551 56.287 -0.116 0.000 1.054 217 K CB -0.006 32.364 32.500 -0.217 0.000 0.824 217 K HN 0.363 nan 8.250 nan 0.000 0.510 218 E N 0.489 120.639 120.200 -0.083 0.000 2.416 218 E HA -0.211 4.139 4.350 0.000 0.000 0.249 218 E C -0.985 175.596 176.600 -0.030 0.000 1.124 218 E CA 0.197 56.567 56.400 -0.050 0.000 0.732 218 E CB -1.783 27.906 29.700 -0.017 0.000 1.286 218 E HN 0.279 nan 8.360 nan 0.000 0.394 219 L N 0.079 121.186 121.223 -0.194 0.000 2.416 219 L HA 0.256 4.596 4.340 0.000 0.000 0.272 219 L C 1.817 178.616 176.870 -0.118 0.000 1.161 219 L CA 0.977 55.627 54.840 -0.318 0.000 0.845 219 L CB 0.652 42.117 42.059 -0.990 0.000 1.119 219 L HN 0.505 nan 8.230 nan 0.000 0.464 220 G N 1.507 110.446 108.800 0.231 0.000 2.234 220 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 220 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 220 G C 0.824 175.809 174.900 0.141 0.000 0.987 220 G CA 0.906 46.204 45.100 0.330 0.000 0.625 220 G HN 0.744 nan 8.290 nan 0.000 0.532 221 T N -2.506 112.081 114.554 0.056 0.000 3.111 221 T HA 0.312 4.662 4.350 0.000 0.000 0.236 221 T C 1.925 176.596 174.700 -0.048 0.000 0.984 221 T CA 1.560 63.661 62.100 0.002 0.000 1.195 221 T CB 0.111 68.962 68.868 -0.028 0.000 0.929 221 T HN 0.344 nan 8.240 nan 0.000 0.431 222 K N -0.458 119.862 120.400 -0.134 0.000 2.202 222 K HA 0.176 4.497 4.320 0.000 0.000 0.201 222 K C -0.566 175.799 176.600 -0.392 0.000 1.051 222 K CA 0.179 56.257 56.287 -0.348 0.000 0.977 222 K CB 0.322 32.462 32.500 -0.600 0.000 0.792 222 K HN 0.410 nan 8.250 nan 0.000 0.469 223 Y N 1.528 121.900 120.300 0.121 0.000 2.364 223 Y HA 0.302 4.852 4.550 0.000 0.000 0.340 223 Y C -0.347 175.711 175.900 0.264 0.000 0.975 223 Y CA -1.142 57.087 58.100 0.215 0.000 1.089 223 Y CB 1.428 40.079 38.460 0.318 0.000 1.192 223 Y HN -0.198 nan 8.280 nan 0.000 0.454 224 K N 4.059 124.708 120.400 0.415 0.000 2.412 224 K HA 0.200 4.520 4.320 0.000 0.000 0.281 224 K C -1.259 175.615 176.600 0.457 0.000 1.027 224 K CA 0.025 56.527 56.287 0.358 0.000 0.989 224 K CB 0.321 32.968 32.500 0.246 0.000 0.935 224 K HN 0.806 nan 8.250 nan 0.000 0.475 225 Y N -0.584 119.834 120.300 0.197 0.000 2.677 225 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 225 Y C -1.093 174.720 175.900 -0.144 0.000 1.154 225 Y CA -1.065 57.084 58.100 0.082 0.000 1.070 225 Y CB 1.625 40.140 38.460 0.091 0.000 1.294 225 Y HN 0.453 nan 8.280 nan 0.000 0.475 226 S N 0.969 116.430 115.700 -0.397 0.000 2.579 226 S HA 0.674 5.144 4.470 0.000 0.000 0.272 226 S C -2.172 172.337 174.600 -0.151 0.000 1.141 226 S CA -0.635 57.200 58.200 -0.609 0.000 0.843 226 S CB 1.469 63.875 63.200 -1.323 0.000 1.122 226 S HN 0.750 nan 8.310 nan 0.000 0.468 227 L N 2.679 123.870 121.223 -0.053 0.000 2.325 227 L HA 0.735 5.075 4.340 0.000 0.000 0.279 227 L C -0.553 176.374 176.870 0.095 0.000 1.054 227 L CA -0.213 54.695 54.840 0.114 0.000 0.804 227 L CB 1.463 43.661 42.059 0.231 0.000 1.200 227 L HN 0.696 nan 8.230 nan 0.000 0.436 228 L N 2.535 123.808 121.223 0.084 0.000 2.431 228 L HA 0.816 5.156 4.340 0.000 0.000 0.266 228 L C -0.819 176.069 176.870 0.029 0.000 0.978 228 L CA -0.040 54.852 54.840 0.087 0.000 0.822 228 L CB 2.183 44.273 42.059 0.051 0.000 1.310 228 L HN 0.757 nan 8.230 nan 0.000 0.409 229 T N -0.909 113.671 114.554 0.043 0.000 2.901 229 T HA 0.362 4.712 4.350 0.000 0.000 0.293 229 T C -0.768 173.905 174.700 -0.044 0.000 1.084 229 T CA -0.701 61.344 62.100 -0.091 0.000 1.008 229 T CB 1.639 70.363 68.868 -0.240 0.000 1.170 229 T HN 0.552 nan 8.240 nan 0.000 0.509 230 D N 0.335 120.649 120.400 -0.143 0.000 2.558 230 D HA 0.515 5.155 4.640 0.000 0.000 0.221 230 D C 0.839 177.114 176.300 -0.042 0.000 1.143 230 D CA 1.246 55.198 54.000 -0.079 0.000 1.010 230 D CB -0.849 39.869 40.800 -0.138 0.000 1.068 230 D HN 1.171 nan 8.370 nan 0.000 0.511 231 G N 0.855 109.742 108.800 0.145 0.000 2.483 231 G HA2 -0.147 3.813 3.960 0.000 0.000 0.521 231 G HA3 -0.147 3.813 3.960 0.000 0.000 0.521 231 G C 0.530 175.639 174.900 0.347 0.000 1.278 231 G CA -0.080 45.262 45.100 0.404 0.000 0.965 231 G HN 0.211 nan 8.290 nan 0.000 0.504 232 S N -0.191 115.851 115.700 0.570 0.000 2.499 232 S HA 0.108 4.578 4.470 0.000 0.000 0.225 232 S C 2.033 176.784 174.600 0.250 0.000 1.050 232 S CA 1.433 59.885 58.200 0.419 0.000 0.928 232 S CB -0.265 63.163 63.200 0.380 0.000 0.803 232 S HN 0.757 nan 8.310 nan 0.000 0.506 233 W N 2.946 124.134 121.300 -0.185 0.000 2.275 233 W HA -0.161 4.499 4.660 0.000 0.000 0.321 233 W C 0.233 176.462 176.519 -0.484 0.000 1.269 233 W CA 0.489 57.574 57.345 -0.433 0.000 1.274 233 W CB -2.176 26.927 29.460 -0.595 0.000 1.141 233 W HN 0.175 nan 8.180 nan 0.000 0.493 237 K N 0.130 120.488 120.400 -0.071 0.000 2.344 237 K HA 0.447 4.767 4.320 0.000 0.000 0.229 237 K C 1.206 177.808 176.600 0.004 0.000 1.112 237 K CA 0.483 56.722 56.287 -0.079 0.000 0.850 237 K CB -0.216 32.151 32.500 -0.221 0.000 1.311 237 K HN 0.095 nan 8.250 nan 0.000 0.448 238 F N 2.015 121.945 119.950 -0.034 0.000 2.043 238 F HA -0.192 4.336 4.527 0.000 0.000 0.297 238 F C 2.313 177.901 175.800 -0.353 0.000 1.121 238 F CA 0.996 58.886 58.000 -0.184 0.000 1.199 238 F CB -1.127 37.741 39.000 -0.220 0.000 0.968 238 F HN 0.142 nan 8.300 nan 0.000 0.478 239 L N 0.647 121.764 121.223 -0.176 0.000 2.046 239 L HA -0.198 4.142 4.340 0.000 0.000 0.208 239 L C 2.227 179.067 176.870 -0.051 0.000 1.077 239 L CA 1.706 56.381 54.840 -0.275 0.000 0.747 239 L CB -1.162 40.823 42.059 -0.123 0.000 0.896 239 L HN 0.129 nan 8.230 nan 0.000 0.432 240 N N 0.429 119.213 118.700 0.140 0.000 2.025 240 N HA -0.235 4.505 4.740 0.000 0.000 0.194 240 N C 1.812 177.362 175.510 0.066 0.000 1.044 240 N CA 2.348 55.514 53.050 0.193 0.000 0.851 240 N CB -0.229 38.310 38.487 0.086 0.000 1.036 240 N HN 0.419 nan 8.380 nan 0.000 0.422 241 I N 0.676 121.256 120.570 0.017 0.000 2.286 241 I HA -0.210 3.960 4.170 0.000 0.000 0.248 241 I C 2.357 178.420 176.117 -0.090 0.000 1.115 241 I CA 1.029 62.324 61.300 -0.008 0.000 1.392 241 I CB -0.997 37.025 38.000 0.036 0.000 1.065 241 I HN 0.297 nan 8.210 nan 0.000 0.418 242 Q N 0.845 120.519 119.800 -0.210 0.000 2.079 242 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 242 Q C 2.438 178.234 176.000 -0.340 0.000 0.974 242 Q CA 1.913 57.465 55.803 -0.419 0.000 0.840 242 Q CB -0.434 27.786 28.738 -0.863 0.000 0.898 242 Q HN 0.467 nan 8.270 nan 0.000 0.430 243 C N 0.446 119.621 119.300 -0.208 0.000 2.425 243 C HA -0.145 4.315 4.460 0.000 0.000 0.277 243 C C 2.540 177.540 174.990 0.016 0.000 1.280 243 C CA 1.040 60.037 59.018 -0.035 0.000 1.744 243 C CB -0.857 26.912 27.740 0.048 0.000 1.989 243 C HN 0.617 nan 8.230 nan 0.000 0.491 244 Q N 0.130 119.935 119.800 0.008 0.000 2.020 244 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 244 Q C 2.225 178.235 176.000 0.017 0.000 0.982 244 Q CA 1.367 57.185 55.803 0.024 0.000 0.838 244 Q CB -0.245 28.503 28.738 0.016 0.000 0.899 244 Q HN 0.656 nan 8.270 nan 0.000 0.423 245 L N -0.085 121.124 121.223 -0.023 0.000 2.083 245 L HA -0.163 4.177 4.340 0.000 0.000 0.209 245 L C 2.011 178.898 176.870 0.028 0.000 1.083 245 L CA 0.849 55.677 54.840 -0.021 0.000 0.752 245 L CB -0.183 41.834 42.059 -0.070 0.000 0.899 245 L HN 0.086 nan 8.230 nan 0.000 0.433 246 S N -0.939 114.792 115.700 0.051 0.000 2.575 246 S HA 0.133 4.603 4.470 0.000 0.000 0.215 246 S C 0.387 175.131 174.600 0.239 0.000 0.966 246 S CA -0.303 57.995 58.200 0.163 0.000 0.911 246 S CB 0.100 63.443 63.200 0.238 0.000 0.780 246 S HN 0.310 nan 8.310 nan 0.000 0.514 247 R N 0.503 121.106 120.500 0.171 0.000 3.423 247 R HA -0.142 4.199 4.340 0.000 0.000 0.271 247 R C -1.024 175.404 176.300 0.213 0.000 1.093 247 R CA 0.391 56.615 56.100 0.206 0.000 0.730 247 R CB -2.376 28.071 30.300 0.246 0.000 1.190 247 R HN 0.360 nan 8.270 nan 0.000 0.437 248 L N 0.683 121.963 121.223 0.095 0.000 2.334 248 L HA 0.418 4.758 4.340 0.000 0.000 0.273 248 L C 0.823 177.721 176.870 0.046 0.000 1.013 248 L CA -0.920 53.912 54.840 -0.014 0.000 0.816 248 L CB 1.599 43.628 42.059 -0.049 0.000 1.278 248 L HN -0.020 nan 8.230 nan 0.000 0.431 249 K N 1.352 121.778 120.400 0.043 0.000 2.382 249 K HA 0.036 4.356 4.320 0.000 0.000 0.275 249 K C -0.656 175.998 176.600 0.091 0.000 1.009 249 K CA -0.142 56.193 56.287 0.080 0.000 0.970 249 K CB 0.546 33.088 32.500 0.069 0.000 0.934 249 K HN 0.361 nan 8.250 nan 0.000 0.479 250 Y N 4.337 124.645 120.300 0.014 0.000 2.650 250 Y HA 0.009 4.559 4.550 0.000 0.000 0.331 250 Y C -1.953 173.939 175.900 -0.014 0.000 1.165 250 Y CA -1.507 56.594 58.100 0.001 0.000 1.473 250 Y CB 0.377 38.833 38.460 -0.007 0.000 1.224 250 Y HN 0.397 nan 8.280 nan 0.000 0.533 251 P HA 0.071 nan 4.420 nan 0.000 0.271 251 P C -2.227 175.029 177.300 -0.073 0.000 1.233 251 P CA -1.134 61.873 63.100 -0.154 0.000 0.764 251 P CB 0.896 32.416 31.700 -0.301 0.000 0.825 252 P HA -0.242 nan 4.420 nan 0.000 0.216 252 P C 1.279 178.655 177.300 0.126 0.000 1.154 252 P CA 1.354 64.531 63.100 0.128 0.000 0.865 252 P CB -0.553 31.224 31.700 0.128 0.000 0.789 253 F N -0.292 119.736 119.950 0.130 0.000 2.236 253 F HA -0.068 4.459 4.527 0.000 0.000 0.302 253 F C 1.654 177.561 175.800 0.179 0.000 1.073 253 F CA 1.179 59.263 58.000 0.141 0.000 1.336 253 F CB -1.410 37.691 39.000 0.169 0.000 1.040 253 F HN -0.140 nan 8.300 nan 0.000 0.507 254 A N 0.036 122.496 122.820 -0.600 0.000 2.379 254 A HA 0.213 4.534 4.320 0.000 0.000 0.236 254 A C 1.821 179.581 177.584 0.294 0.000 1.272 254 A CA -0.263 51.556 52.037 -0.364 0.000 0.886 254 A CB -0.672 17.834 19.000 -0.823 0.000 0.962 254 A HN 0.448 nan 8.150 nan 0.000 0.504 255 K N 0.135 120.720 120.400 0.309 0.000 2.418 255 K HA 0.066 4.386 4.320 0.000 0.000 0.195 255 K C -0.237 176.550 176.600 0.312 0.000 1.035 255 K CA 0.739 57.230 56.287 0.341 0.000 1.003 255 K CB 0.150 32.742 32.500 0.152 0.000 0.793 255 K HN 0.338 nan 8.250 nan 0.000 0.494 256 K N 0.094 120.674 120.400 0.300 0.000 2.468 256 K HA 0.315 4.635 4.320 0.000 0.000 0.252 256 K C -1.426 175.328 176.600 0.256 0.000 0.932 256 K CA -0.868 55.454 56.287 0.058 0.000 0.794 256 K CB 1.823 34.302 32.500 -0.036 0.000 1.241 256 K HN -0.025 nan 8.250 nan 0.000 0.428 257 W N 1.270 122.571 121.300 0.002 0.000 3.025 257 W HA 0.574 5.234 4.660 0.000 0.000 0.343 257 W C -1.582 174.934 176.519 -0.006 0.000 1.246 257 W CA -1.087 56.251 57.345 -0.012 0.000 1.178 257 W CB 0.247 29.713 29.460 0.011 0.000 1.463 257 W HN 0.278 nan 8.180 nan 0.000 0.578 258 I N 3.315 123.994 120.570 0.181 0.000 2.312 258 I HA 0.107 4.277 4.170 0.000 0.000 0.291 258 I C 0.143 176.431 176.117 0.285 0.000 1.031 258 I CA -0.536 60.840 61.300 0.126 0.000 1.293 258 I CB 0.629 38.684 38.000 0.091 0.000 1.403 258 I HN 0.409 nan 8.210 nan 0.000 0.484 259 N N 7.254 126.105 118.700 0.251 0.000 2.482 259 N HA 0.127 4.867 4.740 0.000 0.000 0.242 259 N C 0.714 176.342 175.510 0.197 0.000 1.100 259 N CA 0.096 53.323 53.050 0.295 0.000 0.946 259 N CB 0.691 39.370 38.487 0.320 0.000 1.227 259 N HN 0.710 nan 8.380 nan 0.000 0.508 260 I N 2.912 123.585 120.570 0.171 0.000 2.335 260 I HA -0.229 3.941 4.170 0.000 0.000 0.251 260 I C 2.278 178.515 176.117 0.200 0.000 1.129 260 I CA 0.974 62.370 61.300 0.160 0.000 1.402 260 I CB 0.102 38.175 38.000 0.123 0.000 1.069 260 I HN 0.553 nan 8.210 nan 0.000 0.424 261 R N 0.812 121.423 120.500 0.185 0.000 2.096 261 R HA -0.238 4.102 4.340 0.000 0.000 0.235 261 R C 2.369 178.803 176.300 0.222 0.000 1.127 261 R CA 1.708 57.921 56.100 0.188 0.000 0.968 261 R CB -0.152 30.264 30.300 0.194 0.000 0.861 261 R HN 0.294 nan 8.270 nan 0.000 0.440 262 K N -0.560 119.960 120.400 0.200 0.000 2.116 262 K HA -0.013 4.307 4.320 0.000 0.000 0.203 262 K C 1.955 178.659 176.600 0.174 0.000 1.052 262 K CA 1.293 57.683 56.287 0.172 0.000 0.952 262 K CB 0.095 32.678 32.500 0.137 0.000 0.729 262 K HN 0.071 nan 8.250 nan 0.000 0.446 263 S N 0.450 116.253 115.700 0.171 0.000 2.353 263 S HA -0.208 4.262 4.470 0.000 0.000 0.222 263 S C 1.626 176.344 174.600 0.196 0.000 1.035 263 S CA 1.595 59.881 58.200 0.144 0.000 1.025 263 S CB -0.561 62.705 63.200 0.109 0.000 0.902 263 S HN 0.424 nan 8.310 nan 0.000 0.440 264 Y N 2.091 122.485 120.300 0.157 0.000 2.053 264 Y HA -0.208 4.342 4.550 0.000 0.000 0.277 264 Y C 2.526 178.593 175.900 0.278 0.000 1.159 264 Y CA 1.680 59.946 58.100 0.276 0.000 1.125 264 Y CB -1.045 37.582 38.460 0.279 0.000 0.969 264 Y HN 0.271 nan 8.280 nan 0.000 0.492 265 G N 0.181 109.251 108.800 0.449 0.000 2.513 265 G HA2 -0.362 3.599 3.960 0.000 0.000 0.219 265 G HA3 -0.362 3.599 3.960 0.000 0.000 0.219 265 G C 1.508 176.508 174.900 0.166 0.000 1.160 265 G CA 1.393 46.675 45.100 0.303 0.000 0.767 265 G HN 0.412 nan 8.290 nan 0.000 0.571 266 N N -0.241 118.540 118.700 0.134 0.000 2.171 266 N HA -0.029 4.711 4.740 0.000 0.000 0.184 266 N C 1.822 177.349 175.510 0.028 0.000 1.021 266 N CA 0.657 53.752 53.050 0.075 0.000 0.854 266 N CB -0.451 38.083 38.487 0.077 0.000 0.994 266 N HN 0.337 nan 8.380 nan 0.000 0.426 267 F N 0.952 120.798 119.950 -0.175 0.000 2.084 267 F HA -0.136 4.391 4.527 0.000 0.000 0.296 267 F C 1.482 177.033 175.800 -0.415 0.000 1.111 267 F CA 1.347 59.130 58.000 -0.362 0.000 1.224 267 F CB -0.390 38.263 39.000 -0.579 0.000 0.991 267 F HN -0.024 nan 8.300 nan 0.000 0.471 268 Y N 0.603 120.810 120.300 -0.155 0.000 2.529 268 Y HA 0.149 4.699 4.550 0.000 0.000 0.290 268 Y C 0.731 176.534 175.900 -0.161 0.000 1.177 268 Y CA -0.107 57.836 58.100 -0.263 0.000 1.305 268 Y CB -0.470 37.744 38.460 -0.409 0.000 1.047 268 Y HN -0.066 nan 8.280 nan 0.000 0.522 269 K N -0.314 120.080 120.400 -0.010 0.000 3.117 269 K HA -0.128 4.192 4.320 0.000 0.000 0.269 269 K C -0.505 176.128 176.600 0.055 0.000 1.098 269 K CA 0.769 57.058 56.287 0.004 0.000 0.785 269 K CB -2.428 30.047 32.500 -0.042 0.000 1.242 269 K HN 0.272 nan 8.250 nan 0.000 0.491 270 V N -2.847 117.134 119.914 0.112 0.000 2.994 270 V HA 0.676 4.796 4.120 0.000 0.000 0.318 270 V C -1.944 174.228 176.094 0.130 0.000 1.085 270 V CA -2.395 59.985 62.300 0.133 0.000 0.998 270 V CB 1.276 33.222 31.823 0.205 0.000 1.063 270 V HN -0.116 nan 8.190 nan 0.000 0.447 271 P HA 0.264 nan 4.420 nan 0.000 0.269 271 P C 0.445 177.815 177.300 0.118 0.000 1.217 271 P CA -0.203 62.953 63.100 0.092 0.000 0.783 271 P CB 0.411 32.152 31.700 0.069 0.000 0.898 272 R N 0.640 121.199 120.500 0.098 0.000 2.276 272 R HA -0.053 4.287 4.340 0.000 0.000 0.203 272 R C 2.016 178.363 176.300 0.078 0.000 1.017 272 R CA 1.172 57.335 56.100 0.105 0.000 1.010 272 R CB -0.401 29.953 30.300 0.090 0.000 0.900 272 R HN 0.650 nan 8.270 nan 0.000 0.469 273 S N 0.852 116.589 115.700 0.061 0.000 2.345 273 S HA -0.136 4.334 4.470 0.000 0.000 0.220 273 S C 1.623 176.252 174.600 0.049 0.000 1.031 273 S CA 0.640 58.867 58.200 0.044 0.000 0.996 273 S CB -0.063 63.158 63.200 0.035 0.000 0.882 273 S HN 0.161 nan 8.310 nan 0.000 0.445 274 Q N 1.939 121.781 119.800 0.069 0.000 2.547 274 Q HA 0.026 4.366 4.340 0.000 0.000 0.217 274 Q C 1.101 177.131 176.000 0.049 0.000 0.978 274 Q CA 1.192 57.040 55.803 0.074 0.000 0.962 274 Q CB -0.782 28.024 28.738 0.113 0.000 0.990 274 Q HN 0.931 nan 8.270 nan 0.000 0.538 275 T N -4.390 110.175 114.554 0.019 0.000 3.228 275 T HA 0.300 4.650 4.350 0.000 0.000 0.278 275 T C 0.578 175.218 174.700 -0.101 0.000 1.014 275 T CA -0.521 61.513 62.100 -0.110 0.000 0.904 275 T CB 0.600 69.490 68.868 0.036 0.000 1.110 275 T HN -0.105 nan 8.240 nan 0.000 0.541 276 K N 0.404 120.779 120.400 -0.041 0.000 2.410 276 K HA 0.341 4.661 4.320 0.000 0.000 0.259 276 K C 1.189 177.765 176.600 -0.039 0.000 1.099 276 K CA 0.113 56.401 56.287 0.002 0.000 0.844 276 K CB 0.069 32.587 32.500 0.030 0.000 1.096 276 K HN 0.136 nan 8.250 nan 0.000 0.504 277 L N -0.517 120.708 121.223 0.004 0.000 2.265 277 L HA -0.078 4.262 4.340 0.000 0.000 0.195 277 L C 2.452 179.351 176.870 0.049 0.000 1.083 277 L CA 1.317 56.157 54.840 0.001 0.000 0.798 277 L CB -0.452 41.614 42.059 0.011 0.000 0.989 277 L HN 0.900 nan 8.230 nan 0.000 0.472 278 T N -0.009 114.601 114.554 0.094 0.000 2.685 278 T HA -0.192 4.158 4.350 0.000 0.000 0.268 278 T C 1.024 175.758 174.700 0.057 0.000 1.034 278 T CA 1.272 63.440 62.100 0.113 0.000 1.149 278 T CB -0.556 68.309 68.868 -0.004 0.000 0.860 278 T HN 0.107 nan 8.240 nan 0.000 0.449 282 E N 1.630 121.869 120.200 0.064 0.000 2.070 282 E HA -0.289 4.061 4.350 0.000 0.000 0.197 282 E C 1.817 178.436 176.600 0.032 0.000 1.004 282 E CA 2.222 58.652 56.400 0.050 0.000 0.805 282 E CB 0.132 29.859 29.700 0.045 0.000 0.744 282 E HN 0.198 nan 8.360 nan 0.000 0.451 283 K N -0.048 120.371 120.400 0.031 0.000 2.097 283 K HA -0.012 4.308 4.320 0.000 0.000 0.206 283 K C 1.949 178.547 176.600 -0.003 0.000 1.049 283 K CA 1.215 57.519 56.287 0.027 0.000 0.933 283 K CB -0.248 32.291 32.500 0.066 0.000 0.717 283 K HN 0.246 nan 8.250 nan 0.000 0.442 284 L N -0.589 120.636 121.223 0.002 0.000 2.465 284 L HA 0.092 4.432 4.340 0.000 0.000 0.224 284 L C 0.931 177.799 176.870 -0.003 0.000 1.145 284 L CA 0.317 55.139 54.840 -0.029 0.000 0.834 284 L CB -0.412 41.651 42.059 0.006 0.000 0.944 284 L HN 0.481 nan 8.230 nan 0.000 0.451 288 Y N 1.214 121.511 120.300 -0.006 0.000 2.328 288 Y HA 0.347 4.897 4.550 0.000 0.000 0.337 288 Y C -0.777 175.119 175.900 -0.007 0.000 0.966 288 Y CA -0.463 57.632 58.100 -0.008 0.000 1.136 288 Y CB 0.958 39.413 38.460 -0.008 0.000 1.170 288 Y HN 0.159 nan 8.280 nan 0.000 0.470 289 D N 3.487 123.830 120.400 -0.094 0.000 2.492 289 D HA 0.562 5.202 4.640 0.000 0.000 0.248 289 D C -0.087 176.203 176.300 -0.017 0.000 1.101 289 D CA -0.420 53.568 54.000 -0.020 0.000 0.840 289 D CB 1.526 42.292 40.800 -0.058 0.000 1.209 289 D HN 0.881 nan 8.370 nan 0.000 0.524 290 G N 1.956 110.802 108.800 0.076 0.000 3.129 290 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 290 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 290 G C -0.051 174.961 174.900 0.187 0.000 0.989 290 G CA -0.636 44.515 45.100 0.085 0.000 0.810 290 G HN 0.818 nan 8.290 nan 0.000 0.539 291 R N 2.479 123.071 120.500 0.153 0.000 2.595 291 R HA 0.279 4.619 4.340 0.000 0.000 0.269 291 R C -2.063 174.363 176.300 0.210 0.000 0.977 291 R CA 0.194 56.386 56.100 0.153 0.000 1.093 291 R CB -0.897 29.454 30.300 0.085 0.000 0.904 291 R HN 0.505 nan 8.270 nan 0.000 0.425 292 P HA 0.124 nan 4.420 nan 0.000 0.277 292 P C -0.340 177.061 177.300 0.168 0.000 1.271 292 P CA -0.283 62.928 63.100 0.186 0.000 0.795 292 P CB 0.375 32.138 31.700 0.105 0.000 1.101 293 H N -3.918 115.204 119.070 0.087 0.000 3.612 293 H HA -0.193 4.363 4.556 0.000 0.000 0.212 293 H C 0.252 175.608 175.328 0.047 0.000 1.041 293 H CA 0.546 56.628 56.048 0.056 0.000 1.205 293 H CB -1.565 28.218 29.762 0.036 0.000 1.159 293 H HN 0.548 nan 8.280 nan 0.000 0.323 294 C N 1.849 121.231 119.300 0.137 0.000 2.624 294 C HA 0.431 4.891 4.460 0.000 0.000 0.397 294 C C 2.385 177.413 174.990 0.063 0.000 1.331 294 C CA 0.348 59.428 59.018 0.102 0.000 1.716 294 C CB -0.301 27.488 27.740 0.081 0.000 2.452 294 C HN 0.564 nan 8.230 nan 0.000 0.586 295 G N 4.651 113.493 108.800 0.070 0.000 2.475 295 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 295 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 295 G C 1.157 176.045 174.900 -0.020 0.000 1.125 295 G CA 1.133 46.245 45.100 0.020 0.000 0.755 295 G HN 0.754 nan 8.290 nan 0.000 0.565 296 L N 0.365 121.581 121.223 -0.011 0.000 2.068 296 L HA 0.149 4.489 4.340 0.000 0.000 0.204 296 L C 2.277 179.120 176.870 -0.045 0.000 1.076 296 L CA 1.564 56.383 54.840 -0.035 0.000 0.753 296 L CB -0.394 41.646 42.059 -0.031 0.000 0.910 296 L HN 0.030 nan 8.230 nan 0.000 0.439 297 D N -0.234 120.149 120.400 -0.027 0.000 2.133 297 D HA -0.216 4.425 4.640 0.000 0.000 0.195 297 D C 1.716 177.971 176.300 -0.076 0.000 0.997 297 D CA 1.504 55.477 54.000 -0.045 0.000 0.840 297 D CB -0.084 40.712 40.800 -0.007 0.000 0.947 297 D HN 0.367 nan 8.370 nan 0.000 0.452 298 D N -0.495 119.868 120.400 -0.061 0.000 2.095 298 D HA -0.097 4.543 4.640 0.000 0.000 0.192 298 D C 2.163 178.404 176.300 -0.098 0.000 0.990 298 D CA 1.590 55.538 54.000 -0.087 0.000 0.836 298 D CB -0.163 40.584 40.800 -0.087 0.000 0.979 298 D HN -0.035 nan 8.370 nan 0.000 0.447 299 S N 0.003 115.647 115.700 -0.093 0.000 2.380 299 S HA -0.251 4.219 4.470 0.000 0.000 0.229 299 S C 1.781 176.328 174.600 -0.087 0.000 1.043 299 S CA 1.357 59.500 58.200 -0.095 0.000 1.038 299 S CB -0.281 62.865 63.200 -0.091 0.000 0.872 299 S HN 0.224 nan 8.310 nan 0.000 0.456 300 K N 0.922 121.268 120.400 -0.089 0.000 2.057 300 K HA -0.022 4.298 4.320 0.000 0.000 0.207 300 K C 1.974 178.514 176.600 -0.100 0.000 1.049 300 K CA 1.437 57.669 56.287 -0.091 0.000 0.931 300 K CB -0.230 32.215 32.500 -0.092 0.000 0.714 300 K HN 0.359 nan 8.250 nan 0.000 0.440 301 N N 0.481 119.106 118.700 -0.127 0.000 2.188 301 N HA -0.091 4.649 4.740 0.000 0.000 0.184 301 N C 1.686 177.140 175.510 -0.095 0.000 1.018 301 N CA 0.832 53.793 53.050 -0.148 0.000 0.858 301 N CB -0.044 38.307 38.487 -0.227 0.000 0.989 301 N HN 0.070 nan 8.380 nan 0.000 0.426 302 I N 0.885 121.408 120.570 -0.079 0.000 2.264 302 I HA -0.273 3.897 4.170 0.000 0.000 0.248 302 I C 2.368 178.469 176.117 -0.026 0.000 1.111 302 I CA 0.849 62.121 61.300 -0.047 0.000 1.382 302 I CB -0.293 37.674 38.000 -0.056 0.000 1.060 302 I HN 0.182 nan 8.210 nan 0.000 0.418 303 A N 0.836 123.633 122.820 -0.039 0.000 1.898 303 A HA -0.156 4.164 4.320 0.000 0.000 0.216 303 A C 2.416 179.988 177.584 -0.020 0.000 1.181 303 A CA 1.178 53.200 52.037 -0.026 0.000 0.620 303 A CB -0.483 18.494 19.000 -0.039 0.000 0.819 303 A HN 0.279 nan 8.150 nan 0.000 0.442 304 R N -0.390 120.088 120.500 -0.036 0.000 2.117 304 R HA -0.128 4.212 4.340 0.000 0.000 0.243 304 R C 1.973 178.273 176.300 0.001 0.000 1.143 304 R CA 1.692 57.774 56.100 -0.030 0.000 0.968 304 R CB -0.616 29.650 30.300 -0.057 0.000 0.863 304 R HN 0.599 nan 8.270 nan 0.000 0.444 305 I N 0.508 121.085 120.570 0.012 0.000 2.233 305 I HA -0.205 3.965 4.170 0.000 0.000 0.243 305 I C 2.707 178.876 176.117 0.086 0.000 1.093 305 I CA 1.038 62.378 61.300 0.065 0.000 1.380 305 I CB -0.544 37.499 38.000 0.072 0.000 1.067 305 I HN 0.132 nan 8.210 nan 0.000 0.413 306 A N 0.797 123.652 122.820 0.058 0.000 1.892 306 A HA -0.192 4.128 4.320 0.000 0.000 0.218 306 A C 2.463 180.066 177.584 0.031 0.000 1.188 306 A CA 2.099 54.166 52.037 0.051 0.000 0.631 306 A CB -1.098 17.928 19.000 0.043 0.000 0.822 306 A HN 0.237 nan 8.150 nan 0.000 0.447 307 V N 0.359 120.285 119.914 0.020 0.000 2.233 307 V HA -0.179 3.941 4.120 0.000 0.000 0.247 307 V C 1.889 177.989 176.094 0.009 0.000 1.050 307 V CA 2.011 64.315 62.300 0.006 0.000 1.010 307 V CB -0.936 30.886 31.823 -0.003 0.000 0.637 307 V HN 0.740 nan 8.190 nan 0.000 0.444 311 Q N 0.891 120.659 119.800 -0.054 0.000 2.084 311 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 311 Q C 0.687 176.687 176.000 -0.000 0.000 0.978 311 Q CA 1.867 57.657 55.803 -0.021 0.000 0.844 311 Q CB 0.016 28.756 28.738 0.005 0.000 0.898 311 Q HN 0.374 nan 8.270 nan 0.000 0.426 312 D N -0.908 119.507 120.400 0.025 0.000 2.392 312 D HA 0.004 4.644 4.640 0.000 0.000 0.228 312 D C 0.741 177.104 176.300 0.106 0.000 1.003 312 D CA 1.027 55.093 54.000 0.108 0.000 0.917 312 D CB 0.025 40.979 40.800 0.257 0.000 0.890 312 D HN 0.471 nan 8.370 nan 0.000 0.532 313 G N 0.223 109.008 108.800 -0.025 0.000 2.132 313 G HA2 -0.271 3.690 3.960 0.000 0.000 0.228 313 G HA3 -0.271 3.690 3.960 0.000 0.000 0.228 313 G C 0.327 175.155 174.900 -0.119 0.000 1.000 313 G CA 0.038 45.124 45.100 -0.024 0.000 0.693 313 G HN 0.478 nan 8.290 nan 0.000 0.515 314 C N 0.721 119.723 119.300 -0.495 0.000 2.369 314 C HA 0.680 5.141 4.460 0.000 0.000 0.358 314 C C 0.721 175.456 174.990 -0.424 0.000 1.274 314 C CA -0.591 57.932 59.018 -0.824 0.000 1.935 314 C CB 0.975 27.647 27.740 -1.780 0.000 2.431 314 C HN 0.472 nan 8.230 nan 0.000 0.545 315 E N 5.950 125.984 120.200 -0.278 0.000 2.079 315 E HA 0.250 4.600 4.350 0.000 0.000 0.252 315 E C -0.504 176.074 176.600 -0.038 0.000 0.992 315 E CA -0.267 55.998 56.400 -0.224 0.000 0.829 315 E CB 0.347 29.929 29.700 -0.196 0.000 1.158 315 E HN 0.770 nan 8.360 nan 0.000 0.435 316 L N 4.263 125.506 121.223 0.033 0.000 2.628 316 L HA 0.042 4.382 4.340 0.000 0.000 0.274 316 L C 0.712 177.789 176.870 0.345 0.000 1.209 316 L CA 0.870 55.805 54.840 0.159 0.000 0.930 316 L CB -0.011 42.153 42.059 0.175 0.000 1.183 316 L HN 0.399 nan 8.230 nan 0.000 0.492 317 R N 3.660 124.299 120.500 0.232 0.000 2.725 317 R HA 0.479 4.819 4.340 0.000 0.000 0.277 317 R C -0.658 175.732 176.300 0.149 0.000 0.987 317 R CA -1.003 55.258 56.100 0.269 0.000 0.901 317 R CB 1.538 31.942 30.300 0.173 0.000 1.207 317 R HN 0.464 nan 8.270 nan 0.000 0.463 318 I N 4.313 124.966 120.570 0.139 0.000 2.845 318 I HA -0.153 4.017 4.170 0.000 0.000 0.290 318 I C 0.757 176.846 176.117 -0.046 0.000 1.202 318 I CA 0.573 61.872 61.300 -0.001 0.000 1.406 318 I CB 0.317 38.305 38.000 -0.021 0.000 1.383 318 I HN 0.659 nan 8.210 nan 0.000 0.549 319 N N 5.077 123.710 118.700 -0.112 0.000 2.170 319 N HA 0.173 4.913 4.740 0.000 0.000 0.222 319 N C -0.268 175.103 175.510 -0.231 0.000 1.218 319 N CA -0.222 52.760 53.050 -0.113 0.000 0.889 319 N CB 0.605 39.072 38.487 -0.034 0.000 1.083 319 N HN 0.590 nan 8.380 nan 0.000 0.520 320 E N -0.251 119.668 120.200 -0.470 0.000 2.372 320 E HA 0.413 4.763 4.350 0.000 0.000 0.279 320 E C -1.386 174.544 176.600 -1.116 0.000 0.946 320 E CA -0.744 55.196 56.400 -0.767 0.000 0.769 320 E CB 2.515 31.663 29.700 -0.920 0.000 1.230 320 E HN 0.317 nan 8.360 nan 0.000 0.442 324 A N 1.258 124.231 122.820 0.254 0.000 3.293 324 A HA 0.499 4.819 4.320 0.000 0.000 0.282 324 A C 1.194 178.805 177.584 0.046 0.000 1.394 324 A CA 0.704 52.828 52.037 0.144 0.000 1.118 324 A CB -1.148 17.935 19.000 0.139 0.000 1.133 324 A HN 1.106 nan 8.150 nan 0.000 0.627 325 G N -0.613 108.185 108.800 -0.003 0.000 2.180 325 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 325 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 325 G C 0.201 175.097 174.900 -0.007 0.000 0.989 325 G CA 0.855 45.936 45.100 -0.032 0.000 0.692 325 G HN 0.735 nan 8.290 nan 0.000 0.526 326 Q N -0.570 119.241 119.800 0.018 0.000 2.307 326 Q HA 0.750 5.090 4.340 0.000 0.000 0.262 326 Q C 0.319 176.341 176.000 0.037 0.000 0.961 326 Q CA -0.834 54.983 55.803 0.025 0.000 0.882 326 Q CB 1.430 30.181 28.738 0.022 0.000 1.264 326 Q HN 0.453 nan 8.270 nan 0.000 0.446 330 V N 3.193 123.048 119.914 -0.098 0.000 2.409 330 V HA 0.520 4.640 4.120 0.000 0.000 0.290 330 V C 0.566 176.633 176.094 -0.045 0.000 1.017 330 V CA -0.639 61.613 62.300 -0.079 0.000 0.841 330 V CB 1.196 32.951 31.823 -0.113 0.000 1.003 330 V HN 0.958 nan 8.190 nan 0.000 0.426 331 S N 3.547 119.230 115.700 -0.028 0.000 2.642 331 S HA -0.054 4.416 4.470 0.000 0.000 0.308 331 S C 1.576 176.173 174.600 -0.006 0.000 1.255 331 S CA 0.435 58.627 58.200 -0.014 0.000 1.057 331 S CB 0.574 63.768 63.200 -0.010 0.000 0.785 331 S HN 1.179 nan 8.310 nan 0.000 0.500 332 S N 3.209 118.910 115.700 0.001 0.000 2.561 332 S HA -0.058 4.412 4.470 0.000 0.000 0.225 332 S C 1.893 176.499 174.600 0.011 0.000 0.977 332 S CA 0.672 58.879 58.200 0.011 0.000 0.926 332 S CB -0.438 62.773 63.200 0.018 0.000 0.769 332 S HN 0.943 nan 8.310 nan 0.000 0.533 333 S N 1.712 117.415 115.700 0.005 0.000 2.428 333 S HA 0.169 4.640 4.470 0.000 0.000 0.230 333 S C 0.778 175.380 174.600 0.004 0.000 1.014 333 S CA -0.263 57.939 58.200 0.004 0.000 0.957 333 S CB -0.844 62.356 63.200 0.001 0.000 0.784 333 S HN 0.537 nan 8.310 nan 0.000 0.499 334 L N 3.372 124.598 121.223 0.004 0.000 2.490 334 L HA 0.268 4.608 4.340 0.000 0.000 0.274 334 L C -1.865 175.009 176.870 0.007 0.000 1.201 334 L CA -1.574 53.269 54.840 0.005 0.000 0.869 334 L CB -0.282 41.779 42.059 0.003 0.000 1.123 334 L HN 0.217 nan 8.230 nan 0.000 0.484 335 P HA 0.123 nan 4.420 nan 0.000 0.272 335 P C -0.500 176.797 177.300 -0.004 0.000 1.223 335 P CA -0.465 62.634 63.100 -0.001 0.000 0.784 335 P CB 0.680 32.379 31.700 -0.002 0.000 0.923 336 I N 1.832 122.384 120.570 -0.030 0.000 2.680 336 I HA -0.015 4.155 4.170 0.000 0.000 0.286 336 I C 1.072 177.157 176.117 -0.054 0.000 1.144 336 I CA 1.048 62.296 61.300 -0.087 0.000 1.370 336 I CB -0.852 37.014 38.000 -0.222 0.000 1.420 336 I HN 0.232 nan 8.210 nan 0.000 0.540 337 E N 4.044 124.262 120.200 0.030 0.000 2.183 337 E HA 0.566 4.916 4.350 0.000 0.000 0.271 337 E C 0.283 176.972 176.600 0.148 0.000 0.919 337 E CA -0.740 55.695 56.400 0.059 0.000 0.781 337 E CB 1.569 31.296 29.700 0.044 0.000 1.140 337 E HN 0.691 nan 8.360 nan 0.000 0.402 338 G N 1.518 110.385 108.800 0.112 0.000 2.569 338 G HA2 0.150 4.111 3.960 0.000 0.000 0.249 338 G HA3 0.150 4.111 3.960 0.000 0.000 0.249 338 G C -0.190 174.686 174.900 -0.041 0.000 1.216 338 G CA -0.365 44.794 45.100 0.098 0.000 0.845 338 G HN 0.398 nan 8.290 nan 0.000 0.568 339 T N 3.269 117.655 114.554 -0.279 0.000 2.869 339 T HA 0.396 4.747 4.350 0.000 0.000 0.295 339 T C -1.933 172.662 174.700 -0.175 0.000 0.987 339 T CA -0.761 61.134 62.100 -0.342 0.000 1.109 339 T CB 1.583 70.014 68.868 -0.729 0.000 0.932 339 T HN 0.431 nan 8.240 nan 0.000 0.518 340 P HA 0.194 nan 4.420 nan 0.000 0.272 340 P C -2.665 174.781 177.300 0.243 0.000 1.230 340 P CA -1.685 61.493 63.100 0.130 0.000 0.788 340 P CB -0.578 31.195 31.700 0.121 0.000 0.949 341 P HA 0.074 nan 4.420 nan 0.000 0.262 341 P C -2.168 175.189 177.300 0.094 0.000 1.182 341 P CA -0.778 62.410 63.100 0.146 0.000 0.761 341 P CB -1.025 30.715 31.700 0.068 0.000 0.795 342 P HA 0.116 nan 4.420 nan 0.000 0.272 342 P C -0.615 176.646 177.300 -0.065 0.000 1.223 342 P CA 0.166 63.159 63.100 -0.178 0.000 0.784 342 P CB 0.716 31.984 31.700 -0.721 0.000 0.923 346 H N -0.194 118.841 119.070 -0.058 0.000 2.671 346 H HA 0.419 4.976 4.556 0.000 0.000 0.372 346 H C 0.064 175.327 175.328 -0.109 0.000 1.227 346 H CA 0.372 56.401 56.048 -0.033 0.000 1.426 346 H CB 0.155 29.945 29.762 0.048 0.000 1.480 346 H HN 0.210 nan 8.280 nan 0.000 0.611 347 F N 0.416 120.450 119.950 0.140 0.000 2.418 347 F HA 0.185 4.712 4.527 0.000 0.000 0.341 347 F C 1.259 177.129 175.800 0.116 0.000 1.120 347 F CA -0.039 58.024 58.000 0.104 0.000 1.232 347 F CB 0.485 39.522 39.000 0.061 0.000 1.175 347 F HN 0.211 nan 8.300 nan 0.000 0.569 348 R N 2.649 123.310 120.500 0.268 0.000 2.351 348 R HA 0.088 4.429 4.340 0.000 0.000 0.318 348 R C 0.211 176.608 176.300 0.162 0.000 1.055 348 R CA -0.434 55.773 56.100 0.177 0.000 0.968 348 R CB 0.607 30.986 30.300 0.131 0.000 0.974 348 R HN 0.483 nan 8.270 nan 0.000 0.439 349 K N 0.000 120.480 120.400 0.133 0.000 2.780 349 K HA 0.000 4.320 4.320 0.000 0.000 0.191 349 K CA 0.000 56.347 56.287 0.101 0.000 0.838 349 K CB 0.000 32.554 32.500 0.090 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543