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 1rsy_1_A DATA FIRST_RESID 9 DATA SEQUENCE GGGILDSMVX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XEKLGKLQYS LDYDFQNNQL DATA SEQUENCE LVGIIQAAEL PALDMGGTSD PYVKVFLLPD KKKKFETKVH RKTLNPVFNE DATA SEQUENCE QFTFKVPYSE LGGKTLVMAV YDFDRFSKHD IIGEFKVPMN TVDFGHVTEE DATA SEQUENCE WRDLQSA 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 4.388 3.960 0.714 0.000 0.244 9 G C 0.000 174.899 174.900 -0.001 0.000 0.946 9 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 10 G N 1.140 109.940 108.800 -0.001 0.000 2.450 10 G HA2 0.174 4.563 3.960 0.714 0.000 0.220 10 G HA3 0.174 4.563 3.960 0.714 0.000 0.220 10 G C 1.719 176.619 174.900 -0.000 0.000 1.130 10 G CA 1.809 46.908 45.100 -0.000 0.000 0.760 10 G HN 1.047 nan 8.290 nan 0.000 0.557 11 G N 0.887 109.687 108.800 -0.000 0.000 2.422 11 G HA2 -0.130 4.259 3.960 0.714 0.000 0.218 11 G HA3 -0.130 4.259 3.960 0.714 0.000 0.218 11 G C 1.593 176.493 174.900 -0.000 0.000 1.146 11 G CA 0.803 45.903 45.100 0.000 0.000 0.769 11 G HN 0.323 nan 8.290 nan 0.000 0.547 12 I N 0.837 121.407 120.570 -0.001 0.000 2.286 12 I HA 0.025 4.623 4.170 0.714 0.000 0.245 12 I C 2.799 178.915 176.117 -0.001 0.000 1.104 12 I CA 0.529 61.828 61.300 -0.001 0.000 1.397 12 I CB -1.137 36.862 38.000 -0.002 0.000 1.072 12 I HN 0.148 nan 8.210 nan 0.000 0.417 13 L N 0.348 121.570 121.223 -0.001 0.000 2.127 13 L HA -0.238 4.530 4.340 0.714 0.000 0.211 13 L C 2.114 178.983 176.870 -0.001 0.000 1.089 13 L CA 1.485 56.324 54.840 -0.002 0.000 0.757 13 L CB -0.631 41.427 42.059 -0.002 0.000 0.899 13 L HN 0.220 nan 8.230 nan 0.000 0.434 14 D N -0.365 120.035 120.400 -0.000 0.000 2.264 14 D HA -0.139 4.929 4.640 0.714 0.000 0.208 14 D C 2.207 178.507 176.300 0.001 0.000 0.966 14 D CA 1.150 55.151 54.000 0.001 0.000 0.864 14 D CB 0.204 41.005 40.800 0.001 0.000 0.933 14 D HN 0.286 nan 8.370 nan 0.000 0.499 15 S N -1.062 114.639 115.700 0.001 0.000 2.528 15 S HA 0.061 4.960 4.470 0.714 0.000 0.219 15 S C 1.032 175.633 174.600 0.001 0.000 0.985 15 S CA -0.316 57.885 58.200 0.001 0.000 0.914 15 S CB -0.234 62.966 63.200 0.001 0.000 0.776 15 S HN 0.015 nan 8.310 nan 0.000 0.526 16 M N 2.218 121.818 119.600 -0.000 0.000 2.240 16 M HA 0.248 5.156 4.480 0.714 0.000 0.317 16 M C 0.692 176.992 176.300 0.000 0.000 1.087 16 M CA -0.097 55.202 55.300 -0.001 0.000 1.176 16 M CB 0.042 32.640 32.600 -0.003 0.000 1.439 16 M HN -0.002 nan 8.290 nan 0.000 0.452 141 K N 2.460 122.861 120.400 0.003 0.000 2.095 141 K HA 0.168 4.916 4.320 0.714 0.000 0.258 141 K C 0.260 176.867 176.600 0.012 0.000 1.120 141 K CA 0.221 56.509 56.287 0.003 0.000 1.026 141 K CB -0.025 32.472 32.500 -0.004 0.000 1.256 141 K HN 0.356 nan 8.250 nan 0.000 0.360 142 L N 1.532 122.767 121.223 0.021 0.000 2.872 142 L HA 0.205 4.974 4.340 0.714 0.000 0.245 142 L C 0.795 177.694 176.870 0.049 0.000 1.211 142 L CA -0.445 54.413 54.840 0.031 0.000 1.013 142 L CB -0.241 41.835 42.059 0.029 0.000 1.326 142 L HN 0.839 nan 8.230 nan 0.000 0.525 143 G N 1.113 109.941 108.800 0.046 0.000 2.710 143 G HA2 -0.159 4.229 3.960 0.714 0.000 0.668 143 G HA3 -0.159 4.229 3.960 0.714 0.000 0.668 143 G C -0.878 174.085 174.900 0.104 0.000 1.320 143 G CA -0.824 44.318 45.100 0.069 0.000 0.860 143 G HN 0.202 nan 8.290 nan 0.000 0.538 144 K N -1.079 119.419 120.400 0.163 0.000 2.477 144 K HA 0.746 5.495 4.320 0.714 0.000 0.255 144 K C -1.138 175.739 176.600 0.461 0.000 0.952 144 K CA -0.903 55.543 56.287 0.265 0.000 0.826 144 K CB 2.715 35.326 32.500 0.184 0.000 1.331 144 K HN 0.663 nan 8.250 nan 0.000 0.437 145 L N 1.288 122.808 121.223 0.494 0.000 2.386 145 L HA 0.360 5.129 4.340 0.714 0.000 0.271 145 L C -1.193 175.852 176.870 0.293 0.000 0.993 145 L CA -0.197 54.916 54.840 0.455 0.000 0.819 145 L CB 2.044 44.403 42.059 0.499 0.000 1.294 145 L HN 0.644 nan 8.230 nan 0.000 0.414 146 Q N 3.284 122.995 119.800 -0.148 0.000 2.293 146 Q HA 0.489 5.258 4.340 0.714 0.000 0.261 146 Q C -1.850 174.091 176.000 -0.098 0.000 0.960 146 Q CA -0.652 54.811 55.803 -0.566 0.000 0.882 146 Q CB 1.446 29.253 28.738 -1.552 0.000 1.275 146 Q HN 0.662 nan 8.270 nan 0.000 0.445 147 Y N 0.016 120.231 120.300 -0.142 0.000 2.638 147 Y HA 0.784 5.763 4.550 0.714 0.000 0.339 147 Y C -1.317 174.567 175.900 -0.027 0.000 1.084 147 Y CA -1.114 56.976 58.100 -0.017 0.000 1.068 147 Y CB 1.226 39.760 38.460 0.123 0.000 1.294 147 Y HN 0.524 nan 8.280 nan 0.000 0.480 148 S N 1.832 117.514 115.700 -0.030 0.000 2.570 148 S HA 0.850 5.749 4.470 0.714 0.000 0.286 148 S C -1.967 172.716 174.600 0.139 0.000 1.099 148 S CA -0.652 57.495 58.200 -0.088 0.000 0.913 148 S CB 2.210 65.375 63.200 -0.059 0.000 1.085 148 S HN 0.950 nan 8.310 nan 0.000 0.480 149 L N 1.377 122.679 121.223 0.130 0.000 2.472 149 L HA 0.840 5.608 4.340 0.714 0.000 0.260 149 L C -1.962 175.053 176.870 0.241 0.000 0.963 149 L CA 0.019 55.009 54.840 0.250 0.000 0.829 149 L CB 2.287 44.554 42.059 0.347 0.000 1.348 149 L HN 1.035 nan 8.230 nan 0.000 0.408 150 D N 1.577 122.138 120.400 0.268 0.000 2.886 150 D HA 0.246 5.315 4.640 0.714 0.000 0.216 150 D C -2.037 174.374 176.300 0.186 0.000 1.256 150 D CA -0.190 53.966 54.000 0.261 0.000 0.844 150 D CB 1.283 42.165 40.800 0.136 0.000 1.669 150 D HN 0.334 nan 8.370 nan 0.000 0.513 151 Y N 2.358 122.679 120.300 0.036 0.000 2.326 151 Y HA 0.373 5.351 4.550 0.714 0.000 0.337 151 Y C -0.419 175.250 175.900 -0.385 0.000 1.023 151 Y CA -0.610 57.262 58.100 -0.379 0.000 1.143 151 Y CB 1.201 39.044 38.460 -1.028 0.000 1.183 151 Y HN 0.223 nan 8.280 nan 0.000 0.485 152 D N 5.697 125.549 120.400 -0.913 0.000 2.441 152 D HA 0.047 5.115 4.640 0.714 0.000 0.221 152 D C 0.151 176.112 176.300 -0.564 0.000 1.156 152 D CA 0.061 53.748 54.000 -0.522 0.000 0.896 152 D CB -0.129 40.454 40.800 -0.362 0.000 1.028 152 D HN 0.560 nan 8.370 nan 0.000 0.509 153 F N 1.315 121.221 119.950 -0.073 0.000 2.451 153 F HA -0.107 4.850 4.527 0.715 0.000 0.299 153 F C 2.334 178.144 175.800 0.015 0.000 1.101 153 F CA 0.526 58.576 58.000 0.083 0.000 1.436 153 F CB 0.096 39.153 39.000 0.095 0.000 1.074 153 F HN 0.350 nan 8.300 nan 0.000 0.553 154 Q N -0.202 119.670 119.800 0.120 0.000 2.137 154 Q HA -0.047 4.722 4.340 0.714 0.000 0.198 154 Q C 1.318 177.331 176.000 0.022 0.000 0.960 154 Q CA 1.080 56.922 55.803 0.065 0.000 0.847 154 Q CB -0.432 28.327 28.738 0.035 0.000 0.915 154 Q HN 0.436 nan 8.270 nan 0.000 0.448 155 N N 0.511 119.188 118.700 -0.039 0.000 2.220 155 N HA 0.038 5.207 4.740 0.714 0.000 0.195 155 N C -0.696 174.775 175.510 -0.064 0.000 1.123 155 N CA 0.023 53.044 53.050 -0.049 0.000 0.874 155 N CB 0.413 38.858 38.487 -0.070 0.000 0.995 155 N HN 0.252 nan 8.380 nan 0.000 0.498 156 N N 1.708 120.341 118.700 -0.112 0.000 2.726 156 N HA -0.190 4.979 4.740 0.714 0.000 0.253 156 N C -1.042 174.369 175.510 -0.166 0.000 1.059 156 N CA 0.368 53.383 53.050 -0.059 0.000 0.701 156 N CB -1.003 37.557 38.487 0.122 0.000 0.899 156 N HN 0.513 nan 8.380 nan 0.000 0.548 157 Q N -0.876 118.590 119.800 -0.557 0.000 2.379 157 Q HA 0.616 5.385 4.340 0.714 0.000 0.278 157 Q C -1.436 174.220 176.000 -0.574 0.000 1.068 157 Q CA -1.199 54.400 55.803 -0.340 0.000 0.816 157 Q CB 1.853 30.498 28.738 -0.155 0.000 1.387 157 Q HN 0.169 nan 8.270 nan 0.000 0.413 158 L N 2.647 123.808 121.223 -0.103 0.000 2.305 158 L HA 0.446 5.215 4.340 0.714 0.000 0.281 158 L C -1.477 175.467 176.870 0.123 0.000 1.085 158 L CA -0.212 54.667 54.840 0.065 0.000 0.813 158 L CB 0.808 43.036 42.059 0.281 0.000 1.157 158 L HN 0.683 nan 8.230 nan 0.000 0.436 159 L N 6.212 127.483 121.223 0.079 0.000 2.296 159 L HA 0.601 5.369 4.340 0.714 0.000 0.286 159 L C -0.888 176.083 176.870 0.170 0.000 1.023 159 L CA -0.855 54.032 54.840 0.078 0.000 0.812 159 L CB 1.718 43.778 42.059 0.002 0.000 1.223 159 L HN 0.331 nan 8.230 nan 0.000 0.421 160 V N 1.770 121.798 119.914 0.190 0.000 2.444 160 V HA 0.574 5.123 4.120 0.714 0.000 0.294 160 V C 0.403 176.585 176.094 0.147 0.000 1.022 160 V CA -0.558 61.891 62.300 0.249 0.000 0.850 160 V CB 1.695 33.756 31.823 0.397 0.000 0.992 160 V HN 0.865 nan 8.190 nan 0.000 0.426 161 G N 5.261 114.145 108.800 0.139 0.000 2.384 161 G HA2 0.616 5.005 3.960 0.714 0.000 0.316 161 G HA3 0.616 5.005 3.960 0.714 0.000 0.316 161 G C -0.570 174.405 174.900 0.125 0.000 1.160 161 G CA -0.400 44.736 45.100 0.060 0.000 0.936 161 G HN 0.483 nan 8.290 nan 0.000 0.455 162 I N 4.693 125.320 120.570 0.095 0.000 2.307 162 I HA 0.239 4.838 4.170 0.714 0.000 0.287 162 I C 0.944 177.144 176.117 0.138 0.000 1.054 162 I CA -0.432 60.954 61.300 0.142 0.000 1.218 162 I CB 0.790 38.859 38.000 0.115 0.000 1.398 162 I HN 0.468 nan 8.210 nan 0.000 0.475 163 I N 4.916 125.555 120.570 0.114 0.000 2.368 163 I HA -0.053 4.546 4.170 0.714 0.000 0.238 163 I C 0.794 176.969 176.117 0.097 0.000 1.076 163 I CA 0.675 62.005 61.300 0.050 0.000 1.397 163 I CB 0.087 38.029 38.000 -0.096 0.000 1.141 163 I HN 0.623 nan 8.210 nan 0.000 0.430 164 Q N 0.337 120.178 119.800 0.068 0.000 2.633 164 Q HA 0.759 5.527 4.340 0.714 0.000 0.289 164 Q C -1.709 174.386 176.000 0.158 0.000 0.940 164 Q CA -1.127 54.700 55.803 0.040 0.000 0.785 164 Q CB 2.274 30.994 28.738 -0.030 0.000 1.467 164 Q HN 0.119 nan 8.270 nan 0.000 0.401 165 A N 0.282 123.214 122.820 0.187 0.000 2.454 165 A HA 0.998 5.746 4.320 0.714 0.000 0.302 165 A C -1.371 176.386 177.584 0.290 0.000 1.079 165 A CA -0.107 52.134 52.037 0.341 0.000 0.731 165 A CB 1.971 21.180 19.000 0.349 0.000 1.299 165 A HN 1.070 nan 8.150 nan 0.000 0.413 166 A N 0.432 123.442 122.820 0.317 0.000 2.515 166 A HA 0.755 5.503 4.320 0.714 0.000 0.296 166 A C -0.133 177.491 177.584 0.066 0.000 1.094 166 A CA -0.137 51.983 52.037 0.139 0.000 0.718 166 A CB 0.355 19.366 19.000 0.018 0.000 1.307 166 A HN 1.302 nan 8.150 nan 0.000 0.408 167 E N -0.145 120.068 120.200 0.022 0.000 2.440 167 E HA -0.196 4.583 4.350 0.714 0.000 0.246 167 E C -0.486 176.135 176.600 0.034 0.000 1.165 167 E CA 0.504 56.909 56.400 0.009 0.000 0.726 167 E CB -1.686 27.997 29.700 -0.028 0.000 1.271 167 E HN 0.546 nan 8.360 nan 0.000 0.397 168 L N 1.140 122.397 121.223 0.057 0.000 2.461 168 L HA 0.255 5.023 4.340 0.714 0.000 0.272 168 L C -1.280 175.619 176.870 0.049 0.000 1.197 168 L CA -1.595 53.285 54.840 0.066 0.000 0.836 168 L CB -0.165 41.947 42.059 0.089 0.000 1.105 168 L HN -0.060 nan 8.230 nan 0.000 0.477 169 P HA 0.185 nan 4.420 nan 0.000 0.282 169 P C -1.144 176.183 177.300 0.044 0.000 1.249 169 P CA -0.565 62.556 63.100 0.036 0.000 0.806 169 P CB 1.309 33.026 31.700 0.030 0.000 0.984 170 A N 3.531 126.375 122.820 0.040 0.000 2.354 170 A HA 0.309 5.058 4.320 0.714 0.000 0.281 170 A C 1.022 178.634 177.584 0.046 0.000 1.174 170 A CA -0.396 51.669 52.037 0.047 0.000 0.828 170 A CB -0.474 18.550 19.000 0.041 0.000 1.099 170 A HN 0.606 nan 8.150 nan 0.000 0.516 171 L N 1.324 122.581 121.223 0.056 0.000 2.693 171 L HA 0.193 4.961 4.340 0.714 0.000 0.235 171 L C -0.296 176.609 176.870 0.057 0.000 1.127 171 L CA 0.014 54.886 54.840 0.054 0.000 0.914 171 L CB 0.004 42.098 42.059 0.059 0.000 1.193 171 L HN 0.566 nan 8.230 nan 0.000 0.502 172 D N -0.582 119.855 120.400 0.060 0.000 2.384 172 D HA 0.156 5.225 4.640 0.714 0.000 0.250 172 D C 0.670 177.000 176.300 0.051 0.000 1.029 172 D CA -0.555 53.481 54.000 0.061 0.000 0.990 172 D CB 1.818 42.662 40.800 0.072 0.000 1.175 172 D HN -0.210 nan 8.370 nan 0.000 0.532 173 M N 0.846 120.475 119.600 0.049 0.000 2.159 173 M HA 0.009 4.917 4.480 0.714 0.000 0.263 173 M C 1.514 177.837 176.300 0.039 0.000 1.063 173 M CA 1.518 56.843 55.300 0.041 0.000 1.110 173 M CB -0.648 31.976 32.600 0.039 0.000 1.374 173 M HN 0.469 nan 8.290 nan 0.000 0.411 174 G N -1.026 107.801 108.800 0.045 0.000 3.186 174 G HA2 0.311 4.699 3.960 0.714 0.000 0.214 174 G HA3 0.311 4.699 3.960 0.714 0.000 0.214 174 G C 0.976 175.899 174.900 0.040 0.000 1.222 174 G CA 0.224 45.349 45.100 0.042 0.000 0.921 174 G HN 0.954 nan 8.290 nan 0.000 0.504 175 G N -0.338 108.485 108.800 0.038 0.000 2.225 175 G HA2 -0.130 4.258 3.960 0.714 0.000 0.267 175 G HA3 -0.130 4.258 3.960 0.714 0.000 0.267 175 G C 0.456 175.380 174.900 0.041 0.000 1.024 175 G CA 1.297 46.418 45.100 0.035 0.000 0.784 175 G HN 1.564 nan 8.290 nan 0.000 0.507 176 T N -4.278 110.306 114.554 0.050 0.000 2.681 176 T HA 0.829 5.607 4.350 0.714 0.000 0.296 176 T C -0.294 174.451 174.700 0.074 0.000 1.157 176 T CA 0.204 62.339 62.100 0.059 0.000 1.025 176 T CB 2.213 71.118 68.868 0.060 0.000 1.441 176 T HN 0.727 nan 8.240 nan 0.000 0.504 177 S N -0.421 115.333 115.700 0.090 0.000 2.697 177 S HA 0.656 5.554 4.470 0.714 0.000 0.289 177 S C -1.654 173.034 174.600 0.146 0.000 1.149 177 S CA -0.919 57.350 58.200 0.115 0.000 0.850 177 S CB 1.506 64.775 63.200 0.115 0.000 1.151 177 S HN 0.788 nan 8.310 nan 0.000 0.491 178 D N 2.731 123.247 120.400 0.194 0.000 2.502 178 D HA 0.268 5.336 4.640 0.714 0.000 0.301 178 D C -2.627 173.876 176.300 0.337 0.000 1.202 178 D CA -1.091 53.054 54.000 0.242 0.000 0.878 178 D CB 1.053 42.016 40.800 0.272 0.000 1.062 178 D HN 0.196 nan 8.370 nan 0.000 0.499 179 P HA 0.127 nan 4.420 nan 0.000 0.275 179 P C -0.808 176.865 177.300 0.621 0.000 1.228 179 P CA -0.114 63.234 63.100 0.413 0.000 0.786 179 P CB 0.680 32.590 31.700 0.351 0.000 0.927 180 Y N -0.652 119.863 120.300 0.358 0.000 2.638 180 Y HA 0.684 5.673 4.550 0.731 0.000 0.335 180 Y C -1.761 174.197 175.900 0.098 0.000 1.155 180 Y CA -1.473 56.776 58.100 0.247 0.000 1.046 180 Y CB 0.590 39.169 38.460 0.198 0.000 1.303 180 Y HN 0.116 nan 8.280 nan 0.000 0.460 181 V N 2.407 122.285 119.914 -0.061 0.000 2.604 181 V HA 0.492 5.040 4.120 0.714 0.000 0.305 181 V C -0.655 175.456 176.094 0.029 0.000 1.043 181 V CA -1.219 60.999 62.300 -0.138 0.000 0.888 181 V CB 1.743 33.376 31.823 -0.317 0.000 0.995 181 V HN 0.701 nan 8.190 nan 0.000 0.429 182 K N 2.935 123.370 120.400 0.058 0.000 2.182 182 K HA 0.789 5.538 4.320 0.714 0.000 0.262 182 K C -1.326 175.321 176.600 0.079 0.000 0.957 182 K CA -0.557 55.820 56.287 0.151 0.000 0.842 182 K CB 2.400 35.064 32.500 0.274 0.000 1.099 182 K HN 0.456 nan 8.250 nan 0.000 0.438 183 V N 4.205 124.180 119.914 0.102 0.000 2.686 183 V HA 0.609 5.157 4.120 0.714 0.000 0.306 183 V C -0.865 175.391 176.094 0.270 0.000 1.065 183 V CA -0.946 61.360 62.300 0.010 0.000 0.894 183 V CB 1.065 32.916 31.823 0.047 0.000 1.004 183 V HN 0.824 nan 8.190 nan 0.000 0.424 184 F N 2.135 122.123 119.950 0.063 0.000 2.817 184 F HA 0.799 5.753 4.527 0.711 0.000 0.317 184 F C -1.845 173.861 175.800 -0.157 0.000 1.168 184 F CA -1.389 56.642 58.000 0.050 0.000 0.911 184 F CB 1.481 40.475 39.000 -0.010 0.000 1.337 184 F HN 0.260 nan 8.300 nan 0.000 0.464 185 L N 2.856 124.090 121.223 0.018 0.000 2.313 185 L HA 0.569 5.338 4.340 0.714 0.000 0.283 185 L C -0.685 176.216 176.870 0.052 0.000 1.013 185 L CA -0.755 54.003 54.840 -0.136 0.000 0.816 185 L CB 1.694 43.586 42.059 -0.279 0.000 1.236 185 L HN 0.534 nan 8.230 nan 0.000 0.419 186 L N 5.145 126.380 121.223 0.021 0.000 2.399 186 L HA 0.360 5.129 4.340 0.714 0.000 0.266 186 L C -1.366 175.503 176.870 -0.003 0.000 1.114 186 L CA -1.354 53.519 54.840 0.055 0.000 0.804 186 L CB 1.389 43.477 42.059 0.048 0.000 1.146 186 L HN 0.431 nan 8.230 nan 0.000 0.451 187 P HA -0.019 nan 4.420 nan 0.000 0.251 187 P C 0.158 177.465 177.300 0.011 0.000 1.223 187 P CA 0.330 63.438 63.100 0.013 0.000 0.796 187 P CB 0.300 32.001 31.700 0.001 0.000 1.068 188 D N 1.278 121.684 120.400 0.009 0.000 2.107 188 D HA -0.132 4.937 4.640 0.714 0.000 0.204 188 D C 1.209 177.512 176.300 0.005 0.000 0.978 188 D CA 1.783 55.785 54.000 0.004 0.000 0.852 188 D CB -1.296 39.508 40.800 0.007 0.000 1.008 188 D HN 0.106 nan 8.370 nan 0.000 0.458 189 K N -0.145 120.281 120.400 0.044 0.000 3.209 189 K HA -0.239 4.509 4.320 0.714 0.000 0.289 189 K C 1.517 178.100 176.600 -0.029 0.000 1.191 189 K CA 2.610 58.930 56.287 0.055 0.000 0.851 189 K CB -2.902 29.578 32.500 -0.033 0.000 1.242 189 K HN 0.817 nan 8.250 nan 0.000 0.480 190 K N -0.619 119.774 120.400 -0.012 0.000 2.103 190 K HA 0.252 5.000 4.320 0.714 0.000 0.207 190 K C 1.976 178.507 176.600 -0.115 0.000 1.048 190 K CA 2.268 58.524 56.287 -0.052 0.000 0.930 190 K CB -0.842 31.646 32.500 -0.019 0.000 0.716 190 K HN 1.959 nan 8.250 nan 0.000 0.444 191 K N 1.307 121.636 120.400 -0.118 0.000 2.290 191 K HA 0.577 5.325 4.320 0.714 0.000 0.250 191 K C 0.078 176.318 176.600 -0.600 0.000 1.092 191 K CA 0.007 56.028 56.287 -0.444 0.000 1.006 191 K CB -0.352 31.831 32.500 -0.529 0.000 1.549 191 K HN 0.779 nan 8.250 nan 0.000 0.436 192 K N 2.572 122.696 120.400 -0.459 0.000 2.292 192 K HA 0.619 5.368 4.320 0.714 0.000 0.290 192 K C -0.702 175.655 176.600 -0.405 0.000 1.083 192 K CA -0.307 55.793 56.287 -0.311 0.000 0.918 192 K CB -0.559 31.797 32.500 -0.240 0.000 1.089 192 K HN 0.496 nan 8.250 nan 0.000 0.473 193 F N 1.015 120.868 119.950 -0.161 0.000 2.425 193 F HA 0.481 5.434 4.527 0.710 0.000 0.331 193 F C 0.774 176.351 175.800 -0.373 0.000 1.085 193 F CA -0.738 56.983 58.000 -0.465 0.000 1.028 193 F CB 2.053 40.329 39.000 -1.206 0.000 1.177 193 F HN 0.590 nan 8.300 nan 0.000 0.487 194 E N 0.246 120.423 120.200 -0.038 0.000 2.292 194 E HA 0.341 5.119 4.350 0.714 0.000 0.272 194 E C -0.739 176.015 176.600 0.256 0.000 0.881 194 E CA -0.898 55.574 56.400 0.120 0.000 0.754 194 E CB 2.281 32.087 29.700 0.176 0.000 1.201 194 E HN 0.659 nan 8.360 nan 0.000 0.425 195 T N -0.294 114.440 114.554 0.301 0.000 2.732 195 T HA 0.276 5.054 4.350 0.714 0.000 0.287 195 T C 0.523 175.374 174.700 0.253 0.000 0.993 195 T CA -0.935 61.360 62.100 0.325 0.000 0.966 195 T CB 0.674 69.585 68.868 0.072 0.000 1.047 195 T HN 0.105 nan 8.240 nan 0.000 0.527 196 K N 0.329 120.885 120.400 0.260 0.000 2.230 196 K HA 0.341 5.090 4.320 0.714 0.000 0.253 196 K C -0.284 176.448 176.600 0.220 0.000 1.008 196 K CA -0.440 55.926 56.287 0.131 0.000 0.910 196 K CB 0.584 33.121 32.500 0.061 0.000 0.994 196 K HN 0.453 nan 8.250 nan 0.000 0.495 197 V N 2.666 122.565 119.914 -0.025 0.000 2.465 197 V HA 0.083 4.631 4.120 0.714 0.000 0.279 197 V C 0.243 176.330 176.094 -0.012 0.000 1.045 197 V CA -0.420 61.893 62.300 0.021 0.000 0.938 197 V CB 0.603 32.188 31.823 -0.397 0.000 0.986 197 V HN 0.524 nan 8.190 nan 0.000 0.467 198 H N 5.358 124.524 119.070 0.161 0.000 2.623 198 H HA 0.399 5.386 4.556 0.718 0.000 0.299 198 H C -0.007 175.364 175.328 0.071 0.000 1.052 198 H CA -0.581 55.517 56.048 0.084 0.000 1.231 198 H CB 1.015 30.800 29.762 0.038 0.000 1.389 198 H HN 0.538 nan 8.280 nan 0.000 0.469 199 R N 2.380 122.920 120.500 0.066 0.000 2.490 199 R HA 0.030 4.799 4.340 0.714 0.000 0.280 199 R C 0.221 176.572 176.300 0.085 0.000 1.077 199 R CA -0.622 55.524 56.100 0.077 0.000 1.065 199 R CB 0.577 30.896 30.300 0.032 0.000 1.003 199 R HN 0.503 nan 8.270 nan 0.000 0.470 200 K N -0.068 120.389 120.400 0.095 0.000 3.419 200 K HA -0.197 4.552 4.320 0.714 0.000 0.272 200 K C -0.724 175.918 176.600 0.070 0.000 0.973 200 K CA 1.201 57.535 56.287 0.078 0.000 0.749 200 K CB -1.182 31.355 32.500 0.060 0.000 1.403 200 K HN 0.728 nan 8.250 nan 0.000 0.456 201 T N -0.817 113.785 114.554 0.080 0.000 2.982 201 T HA 0.563 5.341 4.350 0.714 0.000 0.321 201 T C 0.050 174.785 174.700 0.058 0.000 1.229 201 T CA -0.944 61.191 62.100 0.058 0.000 1.044 201 T CB 0.874 69.769 68.868 0.045 0.000 1.184 201 T HN 0.157 nan 8.240 nan 0.000 0.477 202 L N 3.477 124.725 121.223 0.041 0.000 2.693 202 L HA 0.478 5.247 4.340 0.714 0.000 0.235 202 L C 0.741 177.632 176.870 0.033 0.000 1.127 202 L CA -0.067 54.800 54.840 0.046 0.000 0.914 202 L CB 0.136 42.219 42.059 0.040 0.000 1.193 202 L HN 0.555 nan 8.230 nan 0.000 0.502 203 N N 0.932 119.635 118.700 0.004 0.000 2.673 203 N HA 0.211 5.379 4.740 0.714 0.000 0.265 203 N C -2.651 172.802 175.510 -0.094 0.000 1.709 203 N CA -0.541 52.504 53.050 -0.008 0.000 0.792 203 N CB 1.532 40.024 38.487 0.009 0.000 1.286 203 N HN 0.006 nan 8.380 nan 0.000 0.506 204 P HA 0.194 nan 4.420 nan 0.000 0.278 204 P C -0.186 176.705 177.300 -0.682 0.000 1.238 204 P CA -0.201 62.584 63.100 -0.525 0.000 0.794 204 P CB 1.799 32.990 31.700 -0.849 0.000 0.955 205 V N 4.134 123.691 119.914 -0.594 0.000 2.328 205 V HA 0.135 4.683 4.120 0.714 0.000 0.278 205 V C 0.812 176.608 176.094 -0.497 0.000 1.021 205 V CA -0.038 62.027 62.300 -0.391 0.000 0.838 205 V CB 0.245 31.979 31.823 -0.148 0.000 0.999 205 V HN 0.426 nan 8.190 nan 0.000 0.447 206 F N 1.622 121.460 119.950 -0.186 0.000 2.262 206 F HA 0.150 5.099 4.527 0.703 0.000 0.292 206 F C 1.540 177.327 175.800 -0.022 0.000 1.081 206 F CA -0.065 57.859 58.000 -0.128 0.000 1.355 206 F CB -0.164 38.805 39.000 -0.051 0.000 1.069 206 F HN 0.532 nan 8.300 nan 0.000 0.506 207 N N 2.028 120.814 118.700 0.143 0.000 2.688 207 N HA -0.213 4.955 4.740 0.714 0.000 0.258 207 N C -0.748 174.764 175.510 0.004 0.000 1.016 207 N CA 0.674 53.752 53.050 0.047 0.000 0.747 207 N CB -1.171 37.328 38.487 0.020 0.000 0.895 207 N HN 0.496 nan 8.380 nan 0.000 0.543 208 E N -0.006 120.175 120.200 -0.033 0.000 2.277 208 E HA 0.422 5.201 4.350 0.714 0.000 0.266 208 E C -0.289 176.066 176.600 -0.408 0.000 0.901 208 E CA -0.627 55.628 56.400 -0.242 0.000 0.782 208 E CB 2.318 31.855 29.700 -0.271 0.000 1.228 208 E HN 0.218 nan 8.360 nan 0.000 0.424 209 Q N 2.142 121.563 119.800 -0.633 0.000 2.372 209 Q HA 0.463 5.231 4.340 0.714 0.000 0.273 209 Q C -1.762 173.690 176.000 -0.913 0.000 1.078 209 Q CA -0.575 54.898 55.803 -0.550 0.000 0.806 209 Q CB 1.158 29.720 28.738 -0.293 0.000 1.332 209 Q HN 0.355 nan 8.270 nan 0.000 0.435 210 F N 0.193 119.966 119.950 -0.295 0.000 2.577 210 F HA 0.530 5.482 4.527 0.710 0.000 0.318 210 F C -0.196 175.314 175.800 -0.484 0.000 1.065 210 F CA -0.552 57.063 58.000 -0.641 0.000 0.929 210 F CB 2.682 41.148 39.000 -0.890 0.000 1.237 210 F HN 0.301 nan 8.300 nan 0.000 0.468 211 T N 2.589 116.887 114.554 -0.426 0.000 2.841 211 T HA 0.535 5.313 4.350 0.714 0.000 0.285 211 T C -1.261 173.327 174.700 -0.186 0.000 0.991 211 T CA -0.418 61.566 62.100 -0.193 0.000 0.966 211 T CB 0.399 69.194 68.868 -0.123 0.000 0.962 211 T HN 0.188 nan 8.240 nan 0.000 0.438 212 F N 2.753 122.799 119.950 0.159 0.000 2.375 212 F HA 0.380 5.335 4.527 0.713 0.000 0.361 212 F C 0.912 176.771 175.800 0.099 0.000 1.117 212 F CA -1.059 57.058 58.000 0.195 0.000 1.037 212 F CB 1.192 40.305 39.000 0.188 0.000 1.192 212 F HN 0.238 nan 8.300 nan 0.000 0.452 213 K N 3.956 124.484 120.400 0.214 0.000 2.110 213 K HA 0.396 5.144 4.320 0.714 0.000 0.260 213 K C -0.914 175.777 176.600 0.153 0.000 1.126 213 K CA -0.133 56.233 56.287 0.132 0.000 1.005 213 K CB 0.433 32.983 32.500 0.084 0.000 1.336 213 K HN 0.311 nan 8.250 nan 0.000 0.369 214 V N 3.954 123.977 119.914 0.181 0.000 2.638 214 V HA 0.258 4.806 4.120 0.714 0.000 0.306 214 V C -2.352 173.853 176.094 0.185 0.000 1.052 214 V CA -2.503 59.890 62.300 0.154 0.000 0.885 214 V CB 1.879 33.779 31.823 0.130 0.000 0.999 214 V HN 0.472 nan 8.190 nan 0.000 0.424 215 P HA 0.096 nan 4.420 nan 0.000 0.268 215 P C 0.224 177.537 177.300 0.022 0.000 1.205 215 P CA 0.067 63.247 63.100 0.133 0.000 0.771 215 P CB 0.491 32.242 31.700 0.086 0.000 0.858 216 Y N 3.019 123.230 120.300 -0.148 0.000 2.151 216 Y HA -0.305 4.673 4.550 0.714 0.000 0.284 216 Y C 2.241 178.021 175.900 -0.201 0.000 1.166 216 Y CA 2.585 60.415 58.100 -0.450 0.000 1.163 216 Y CB -0.608 37.599 38.460 -0.422 0.000 0.974 216 Y HN 0.380 nan 8.280 nan 0.000 0.511 217 S N -0.581 115.124 115.700 0.009 0.000 2.419 217 S HA -0.211 4.687 4.470 0.714 0.000 0.233 217 S C 1.565 176.101 174.600 -0.106 0.000 1.016 217 S CA 1.552 59.745 58.200 -0.013 0.000 0.974 217 S CB -0.446 62.797 63.200 0.072 0.000 0.786 217 S HN 0.684 nan 8.310 nan 0.000 0.492 218 E N 0.172 120.304 120.200 -0.113 0.000 2.385 218 E HA 0.177 4.956 4.350 0.714 0.000 0.194 218 E C 1.644 178.156 176.600 -0.147 0.000 1.013 218 E CA 0.026 56.370 56.400 -0.093 0.000 0.866 218 E CB -0.116 29.560 29.700 -0.041 0.000 0.832 218 E HN 0.318 nan 8.360 nan 0.000 0.500 219 L N 0.750 121.811 121.223 -0.270 0.000 2.056 219 L HA -0.045 4.724 4.340 0.714 0.000 0.207 219 L C 2.263 179.006 176.870 -0.212 0.000 1.078 219 L CA 1.847 56.514 54.840 -0.288 0.000 0.749 219 L CB -0.895 40.847 42.059 -0.528 0.000 0.901 219 L HN 0.130 nan 8.230 nan 0.000 0.433 220 G N -0.998 107.652 108.800 -0.250 0.000 2.545 220 G HA2 -0.319 4.070 3.960 0.714 0.000 0.222 220 G HA3 -0.319 4.070 3.960 0.714 0.000 0.222 220 G C 1.420 176.278 174.900 -0.070 0.000 1.126 220 G CA 0.781 45.802 45.100 -0.131 0.000 0.754 220 G HN 0.569 nan 8.290 nan 0.000 0.583 221 G N -0.352 108.407 108.800 -0.069 0.000 2.985 221 G HA2 0.263 4.651 3.960 0.714 0.000 0.209 221 G HA3 0.263 4.651 3.960 0.714 0.000 0.209 221 G C 0.709 175.583 174.900 -0.043 0.000 1.165 221 G CA -0.160 44.914 45.100 -0.044 0.000 0.776 221 G HN 0.416 nan 8.290 nan 0.000 0.541 222 K N -0.100 120.267 120.400 -0.056 0.000 2.106 222 K HA 0.594 5.343 4.320 0.714 0.000 0.246 222 K C -0.834 175.730 176.600 -0.061 0.000 0.987 222 K CA -0.338 55.912 56.287 -0.061 0.000 0.904 222 K CB 1.549 33.999 32.500 -0.083 0.000 1.071 222 K HN -0.088 nan 8.250 nan 0.000 0.453 223 T N 1.656 116.164 114.554 -0.078 0.000 2.879 223 T HA 0.245 5.023 4.350 0.714 0.000 0.290 223 T C -1.213 173.389 174.700 -0.164 0.000 0.993 223 T CA -0.710 61.335 62.100 -0.091 0.000 0.975 223 T CB 0.939 69.766 68.868 -0.069 0.000 0.981 223 T HN 0.274 nan 8.240 nan 0.000 0.439 224 L N 5.155 126.265 121.223 -0.189 0.000 2.290 224 L HA 0.623 5.392 4.340 0.714 0.000 0.284 224 L C -0.778 175.859 176.870 -0.389 0.000 1.078 224 L CA -0.039 54.623 54.840 -0.297 0.000 0.815 224 L CB 0.568 42.489 42.059 -0.231 0.000 1.162 224 L HN 0.436 nan 8.230 nan 0.000 0.435 225 V N 6.654 126.205 119.914 -0.605 0.000 2.459 225 V HA 0.514 5.063 4.120 0.714 0.000 0.295 225 V C 0.035 175.634 176.094 -0.826 0.000 1.029 225 V CA -0.496 61.348 62.300 -0.759 0.000 0.874 225 V CB 1.594 32.800 31.823 -1.029 0.000 0.985 225 V HN 0.781 nan 8.190 nan 0.000 0.438 226 M N 4.165 123.276 119.600 -0.814 0.000 2.197 226 M HA 0.771 5.679 4.480 0.714 0.000 0.301 226 M C -0.551 175.405 176.300 -0.573 0.000 0.987 226 M CA -0.338 54.529 55.300 -0.721 0.000 0.921 226 M CB 2.187 34.220 32.600 -0.944 0.000 1.569 226 M HN 0.728 nan 8.290 nan 0.000 0.431 227 A N 3.211 125.856 122.820 -0.291 0.000 2.374 227 A HA 0.799 5.547 4.320 0.714 0.000 0.305 227 A C -0.968 176.535 177.584 -0.134 0.000 1.053 227 A CA -0.683 51.241 52.037 -0.189 0.000 0.726 227 A CB 1.317 20.275 19.000 -0.071 0.000 1.229 227 A HN 0.573 nan 8.150 nan 0.000 0.431 228 V N 2.915 122.719 119.914 -0.184 0.000 2.407 228 V HA 0.406 4.955 4.120 0.714 0.000 0.278 228 V C -0.732 175.182 176.094 -0.300 0.000 1.037 228 V CA -0.102 62.119 62.300 -0.132 0.000 0.900 228 V CB 0.365 32.187 31.823 -0.001 0.000 0.983 228 V HN 0.783 nan 8.190 nan 0.000 0.459 229 Y N 1.591 121.692 120.300 -0.332 0.000 2.587 229 Y HA 0.525 5.501 4.550 0.710 0.000 0.337 229 Y C 0.060 175.911 175.900 -0.082 0.000 1.065 229 Y CA -1.143 56.793 58.100 -0.272 0.000 1.126 229 Y CB 1.541 39.684 38.460 -0.528 0.000 1.279 229 Y HN 0.613 nan 8.280 nan 0.000 0.489 230 D N 1.331 121.866 120.400 0.225 0.000 2.392 230 D HA 0.138 5.207 4.640 0.714 0.000 0.228 230 D C -1.079 175.377 176.300 0.259 0.000 1.074 230 D CA -0.460 53.683 54.000 0.238 0.000 0.838 230 D CB 0.182 41.074 40.800 0.152 0.000 1.067 230 D HN 0.283 nan 8.370 nan 0.000 0.511 231 F N 3.390 123.421 119.950 0.136 0.000 2.518 231 F HA 0.317 4.749 4.527 -0.158 0.000 0.359 231 F C -0.108 175.557 175.800 -0.226 0.000 1.118 231 F CA 0.295 58.147 58.000 -0.247 0.000 1.287 231 F CB 0.700 39.584 39.000 -0.194 0.000 1.132 231 F HN 0.219 nan 8.300 nan 0.000 0.587 232 D N 4.822 124.481 120.400 -1.234 0.000 2.970 232 D HA 0.157 5.225 4.640 0.714 0.000 0.230 232 D C 0.380 176.073 176.300 -1.011 0.000 1.276 232 D CA -0.522 53.054 54.000 -0.707 0.000 0.910 232 D CB 1.694 42.388 40.800 -0.177 0.000 1.590 232 D HN 0.666 nan 8.370 nan 0.000 0.551 233 R N 2.562 122.500 120.500 -0.936 0.000 2.092 233 R HA 0.024 4.792 4.340 0.714 0.000 0.231 233 R C 0.913 176.700 176.300 -0.856 0.000 1.119 233 R CA 1.724 57.263 56.100 -0.935 0.000 0.970 233 R CB -0.157 29.507 30.300 -1.061 0.000 0.864 233 R HN 0.360 nan 8.270 nan 0.000 0.440 234 F N -0.985 118.912 119.950 -0.088 0.000 2.720 234 F HA 0.423 5.468 4.527 0.863 0.000 0.301 234 F C 0.385 176.168 175.800 -0.028 0.000 1.103 234 F CA -0.298 57.678 58.000 -0.039 0.000 1.291 234 F CB 0.374 39.363 39.000 -0.018 0.000 1.086 234 F HN -0.173 nan 8.300 nan 0.000 0.592 235 S N -0.275 115.475 115.700 0.083 0.000 2.677 235 S HA 0.420 5.319 4.470 0.714 0.000 0.304 235 S C -0.605 174.031 174.600 0.061 0.000 1.108 235 S CA -1.265 56.980 58.200 0.074 0.000 0.944 235 S CB 1.766 65.017 63.200 0.085 0.000 1.127 235 S HN 0.169 nan 8.310 nan 0.000 0.511 236 K N 0.596 121.026 120.400 0.050 0.000 2.448 236 K HA 0.106 4.854 4.320 0.714 0.000 0.278 236 K C -0.854 175.847 176.600 0.168 0.000 1.009 236 K CA 0.143 56.451 56.287 0.035 0.000 0.995 236 K CB -0.057 32.463 32.500 0.034 0.000 0.917 236 K HN 0.679 nan 8.250 nan 0.000 0.481 237 H N 1.975 121.082 119.070 0.061 0.000 2.848 237 H HA 0.030 5.025 4.556 0.731 0.000 0.317 237 H C -0.554 174.922 175.328 0.247 0.000 1.046 237 H CA -0.904 55.241 56.048 0.162 0.000 1.470 237 H CB 0.689 30.608 29.762 0.262 0.000 1.483 237 H HN 0.578 nan 8.280 nan 0.000 0.548 238 D N 2.961 123.540 120.400 0.298 0.000 2.304 238 D HA 0.086 5.155 4.640 0.714 0.000 0.250 238 D C 0.278 176.637 176.300 0.099 0.000 1.107 238 D CA -0.196 53.910 54.000 0.177 0.000 0.885 238 D CB 1.418 42.278 40.800 0.100 0.000 1.192 238 D HN 0.416 nan 8.370 nan 0.000 0.436 239 I N 2.867 123.384 120.570 -0.087 0.000 2.441 239 I HA 0.083 4.682 4.170 0.714 0.000 0.287 239 I C 0.962 176.931 176.117 -0.247 0.000 1.049 239 I CA -0.315 60.686 61.300 -0.498 0.000 1.381 239 I CB 0.705 38.352 38.000 -0.588 0.000 1.409 239 I HN 0.379 nan 8.210 nan 0.000 0.523 240 I N 6.463 126.887 120.570 -0.243 0.000 2.429 240 I HA 0.240 4.838 4.170 0.714 0.000 0.247 240 I C 1.078 177.141 176.117 -0.090 0.000 1.099 240 I CA 0.662 61.900 61.300 -0.102 0.000 1.422 240 I CB -0.088 37.887 38.000 -0.041 0.000 1.112 240 I HN 0.730 nan 8.210 nan 0.000 0.430 241 G N 0.309 109.032 108.800 -0.128 0.000 2.451 241 G HA2 0.529 4.918 3.960 0.714 0.000 0.292 241 G HA3 0.529 4.918 3.960 0.714 0.000 0.292 241 G C -1.890 172.957 174.900 -0.088 0.000 1.427 241 G CA -0.487 44.573 45.100 -0.067 0.000 0.792 241 G HN 0.205 nan 8.290 nan 0.000 0.498 242 E N -1.647 118.534 120.200 -0.032 0.000 2.447 242 E HA 0.836 5.615 4.350 0.714 0.000 0.279 242 E C -1.146 175.486 176.600 0.054 0.000 1.053 242 E CA -1.140 55.209 56.400 -0.085 0.000 0.840 242 E CB 1.980 31.595 29.700 -0.142 0.000 1.409 242 E HN 1.515 nan 8.360 nan 0.000 0.461 243 F N -2.180 117.712 119.950 -0.097 0.000 2.703 243 F HA 0.707 5.662 4.527 0.715 0.000 0.308 243 F C -1.626 174.087 175.800 -0.144 0.000 1.126 243 F CA -1.065 56.879 58.000 -0.093 0.000 0.959 243 F CB 1.571 40.533 39.000 -0.064 0.000 1.297 243 F HN 0.384 nan 8.300 nan 0.000 0.441 244 K N 1.898 122.348 120.400 0.084 0.000 2.318 244 K HA 0.777 5.526 4.320 0.714 0.000 0.249 244 K C -1.701 174.931 176.600 0.052 0.000 0.942 244 K CA -1.310 54.948 56.287 -0.049 0.000 0.808 244 K CB 3.070 35.537 32.500 -0.056 0.000 1.189 244 K HN 0.544 nan 8.250 nan 0.000 0.428 245 V N 3.289 123.185 119.914 -0.031 0.000 2.325 245 V HA 0.223 4.772 4.120 0.714 0.000 0.280 245 V C -2.498 173.586 176.094 -0.017 0.000 1.016 245 V CA -2.134 60.175 62.300 0.014 0.000 0.818 245 V CB 1.114 32.952 31.823 0.025 0.000 1.019 245 V HN 0.605 nan 8.190 nan 0.000 0.434 246 P HA 0.194 nan 4.420 nan 0.000 0.271 246 P C 1.061 178.359 177.300 -0.004 0.000 1.233 246 P CA -0.129 62.964 63.100 -0.012 0.000 0.764 246 P CB 0.607 32.303 31.700 -0.006 0.000 0.825 247 M N 2.607 122.210 119.600 0.006 0.000 2.279 247 M HA -0.133 4.775 4.480 0.714 0.000 0.264 247 M C 1.126 177.453 176.300 0.044 0.000 1.062 247 M CA 1.642 56.977 55.300 0.058 0.000 1.099 247 M CB -1.405 31.244 32.600 0.081 0.000 1.394 247 M HN 0.399 nan 8.290 nan 0.000 0.426 248 N N -0.075 118.633 118.700 0.014 0.000 2.521 248 N HA -0.071 5.097 4.740 0.714 0.000 0.188 248 N C 1.029 176.538 175.510 -0.002 0.000 1.146 248 N CA 1.259 54.319 53.050 0.017 0.000 0.893 248 N CB -0.985 37.509 38.487 0.011 0.000 0.975 248 N HN 0.429 nan 8.380 nan 0.000 0.451 249 T N -4.141 110.396 114.554 -0.028 0.000 3.023 249 T HA 0.261 5.040 4.350 0.714 0.000 0.253 249 T C 0.324 174.967 174.700 -0.095 0.000 1.038 249 T CA -0.425 61.651 62.100 -0.040 0.000 0.962 249 T CB -0.262 68.594 68.868 -0.021 0.000 1.018 249 T HN -0.089 nan 8.240 nan 0.000 0.521 250 V N 3.127 122.926 119.914 -0.191 0.000 2.461 250 V HA 0.359 4.907 4.120 0.714 0.000 0.275 250 V C -0.045 175.756 176.094 -0.488 0.000 1.047 250 V CA -0.908 61.147 62.300 -0.409 0.000 0.955 250 V CB 1.048 32.412 31.823 -0.765 0.000 0.988 250 V HN 0.384 nan 8.190 nan 0.000 0.471 251 D N 4.393 124.612 120.400 -0.303 0.000 2.365 251 D HA 0.293 5.361 4.640 0.714 0.000 0.237 251 D C -0.295 175.977 176.300 -0.046 0.000 1.190 251 D CA -0.128 53.805 54.000 -0.113 0.000 0.867 251 D CB 0.286 41.053 40.800 -0.054 0.000 1.050 251 D HN 0.175 nan 8.370 nan 0.000 0.491 252 F N 1.626 121.760 119.950 0.307 0.000 2.284 252 F HA 0.425 5.380 4.527 0.713 0.000 0.297 252 F C 2.121 178.148 175.800 0.379 0.000 1.215 252 F CA -0.084 58.138 58.000 0.370 0.000 1.120 252 F CB 0.322 39.599 39.000 0.462 0.000 1.426 252 F HN 0.507 nan 8.300 nan 0.000 0.514 253 G N 0.656 109.832 108.800 0.627 0.000 2.225 253 G HA2 -0.269 4.119 3.960 0.714 0.000 0.267 253 G HA3 -0.269 4.119 3.960 0.714 0.000 0.267 253 G C -0.642 174.068 174.900 -0.315 0.000 1.024 253 G CA 0.356 45.576 45.100 0.200 0.000 0.784 253 G HN 0.929 nan 8.290 nan 0.000 0.507 254 H N -2.738 116.475 119.070 0.239 0.000 3.151 254 H HA 0.380 5.364 4.556 0.714 0.000 0.333 254 H C -0.386 175.026 175.328 0.140 0.000 1.093 254 H CA -0.798 55.334 56.048 0.140 0.000 1.342 254 H CB 1.413 31.229 29.762 0.089 0.000 1.983 254 H HN 0.236 nan 8.280 nan 0.000 0.503 255 V N 3.244 123.273 119.914 0.192 0.000 2.479 255 V HA 0.116 4.665 4.120 0.714 0.000 0.281 255 V C 0.422 176.570 176.094 0.089 0.000 1.031 255 V CA 0.278 62.658 62.300 0.133 0.000 1.038 255 V CB 0.715 32.585 31.823 0.077 0.000 0.981 255 V HN 0.806 nan 8.190 nan 0.000 0.478 256 T N 5.886 120.481 114.554 0.069 0.000 2.845 256 T HA 0.376 5.155 4.350 0.714 0.000 0.288 256 T C -0.176 174.445 174.700 -0.131 0.000 0.980 256 T CA -0.257 61.832 62.100 -0.018 0.000 1.071 256 T CB 0.832 69.697 68.868 -0.006 0.000 0.941 256 T HN 0.787 nan 8.240 nan 0.000 0.487 257 E N 2.840 122.920 120.200 -0.199 0.000 2.291 257 E HA 0.351 5.129 4.350 0.714 0.000 0.276 257 E C -1.331 175.066 176.600 -0.339 0.000 0.896 257 E CA -0.612 55.596 56.400 -0.320 0.000 0.774 257 E CB 1.609 31.191 29.700 -0.197 0.000 1.227 257 E HN 0.899 nan 8.360 nan 0.000 0.413 258 E N 2.265 122.150 120.200 -0.525 0.000 2.423 258 E HA 0.413 5.192 4.350 0.714 0.000 0.280 258 E C -1.460 174.999 176.600 -0.235 0.000 1.030 258 E CA -0.995 55.231 56.400 -0.289 0.000 0.812 258 E CB 0.891 30.489 29.700 -0.171 0.000 1.313 258 E HN 0.258 nan 8.360 nan 0.000 0.456 259 W N 0.952 122.194 121.300 -0.097 0.000 2.391 259 W HA 0.467 5.554 4.660 0.711 0.000 0.311 259 W C -0.089 176.374 176.519 -0.095 0.000 1.087 259 W CA -0.628 56.690 57.345 -0.044 0.000 1.209 259 W CB 1.533 30.973 29.460 -0.035 0.000 1.273 259 W HN 0.085 nan 8.180 nan 0.000 0.482 260 R N 2.360 122.919 120.500 0.099 0.000 2.494 260 R HA 0.230 4.999 4.340 0.714 0.000 0.305 260 R C -1.090 175.142 176.300 -0.113 0.000 0.959 260 R CA -1.059 54.890 56.100 -0.252 0.000 0.864 260 R CB 1.522 31.129 30.300 -1.155 0.000 1.159 260 R HN 0.518 nan 8.270 nan 0.000 0.446 261 D N 2.193 122.550 120.400 -0.071 0.000 2.390 261 D HA 0.145 5.213 4.640 0.714 0.000 0.249 261 D C 0.231 176.561 176.300 0.049 0.000 1.144 261 D CA 0.049 54.054 54.000 0.009 0.000 0.880 261 D CB 0.821 41.618 40.800 -0.004 0.000 1.182 261 D HN 0.133 nan 8.370 nan 0.000 0.451 262 L N 2.935 124.234 121.223 0.126 0.000 2.426 262 L HA 0.100 4.868 4.340 0.714 0.000 0.271 262 L C 0.650 177.581 176.870 0.103 0.000 1.169 262 L CA -0.281 54.667 54.840 0.179 0.000 0.836 262 L CB 0.339 42.489 42.059 0.151 0.000 1.112 262 L HN 0.270 nan 8.230 nan 0.000 0.465 263 Q N 1.672 121.536 119.800 0.107 0.000 2.235 263 Q HA 0.260 5.028 4.340 0.714 0.000 0.256 263 Q C -0.291 175.727 176.000 0.030 0.000 0.951 263 Q CA -0.450 55.389 55.803 0.060 0.000 0.890 263 Q CB 1.938 30.716 28.738 0.066 0.000 1.279 263 Q HN 0.605 nan 8.270 nan 0.000 0.444 264 S N 0.364 116.074 115.700 0.017 0.000 2.549 264 S HA 0.422 5.321 4.470 0.714 0.000 0.286 264 S C -0.444 174.153 174.600 -0.005 0.000 1.314 264 S CA -0.042 58.159 58.200 0.002 0.000 1.062 264 S CB 0.190 63.392 63.200 0.004 0.000 0.865 264 S HN 0.606 nan 8.310 nan 0.000 0.498 265 A N 0.000 122.807 122.820 -0.021 0.000 2.254 265 A HA 0.000 4.748 4.320 0.714 0.000 0.244 265 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 265 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486