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 3i5b_1_B DATA FIRST_RESID 169 DATA SEQUENCE ALMNSDGLTG LSNRRHFDEY LEMEWRRSLR EQSQLSLLMI DVDYFKSYND DATA SEQUENCE TFGHVAGDEA LRQVAGAIRE GCSRSSDLAA RYGGEEFAMV LPGTSPGGAR DATA SEQUENCE LLAEKVRRTV ESLQISHDQP RPGSHLTVSI GVSTLVPGGG GQTFRVLIEM DATA SEQUENCE ADQALYQAKN NGRNQVGLM 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 169 A HA 0.000 nan 4.320 nan 0.000 0.244 169 A C 0.000 177.577 177.584 -0.012 0.000 1.274 169 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 169 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 170 L N 0.632 121.846 121.223 -0.015 0.000 2.307 170 L HA 0.487 4.824 4.340 -0.004 0.000 0.284 170 L C 1.274 178.126 176.870 -0.029 0.000 1.023 170 L CA -0.704 54.123 54.840 -0.022 0.000 0.810 170 L CB 1.556 43.602 42.059 -0.021 0.000 1.231 170 L HN 0.440 nan 8.230 nan 0.000 0.423 171 M N 2.738 122.313 119.600 -0.042 0.000 2.073 171 M HA -0.047 4.430 4.480 -0.004 0.000 0.259 171 M C 1.306 177.557 176.300 -0.081 0.000 1.079 171 M CA 2.122 57.391 55.300 -0.051 0.000 1.131 171 M CB -0.097 32.470 32.600 -0.056 0.000 1.316 171 M HN 0.580 nan 8.290 nan 0.000 0.415 172 N N -0.867 117.741 118.700 -0.153 0.000 2.332 172 N HA 0.155 4.892 4.740 -0.004 0.000 0.190 172 N C 0.078 175.493 175.510 -0.159 0.000 1.117 172 N CA 0.678 53.546 53.050 -0.303 0.000 0.883 172 N CB 0.229 38.305 38.487 -0.685 0.000 1.089 172 N HN 0.458 nan 8.380 nan 0.000 0.480 173 S N -0.091 115.557 115.700 -0.087 0.000 2.722 173 S HA 0.399 4.866 4.470 -0.004 0.000 0.292 173 S C -0.542 174.055 174.600 -0.004 0.000 1.135 173 S CA -0.787 57.397 58.200 -0.027 0.000 1.003 173 S CB 2.271 65.455 63.200 -0.025 0.000 1.067 173 S HN 0.061 nan 8.310 nan 0.000 0.546 174 D N -0.229 120.179 120.400 0.014 0.000 2.225 174 D HA 0.511 5.149 4.640 -0.004 0.000 0.248 174 D C 1.385 177.692 176.300 0.011 0.000 1.096 174 D CA -0.118 53.886 54.000 0.006 0.000 0.863 174 D CB 0.973 41.779 40.800 0.010 0.000 1.156 174 D HN 0.576 nan 8.370 nan 0.000 0.450 175 G N 3.094 111.896 108.800 0.004 0.000 2.446 175 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.217 175 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.217 175 G C 1.253 176.167 174.900 0.023 0.000 1.168 175 G CA 0.787 45.894 45.100 0.010 0.000 0.771 175 G HN 0.516 nan 8.290 nan 0.000 0.551 176 L N 1.282 122.522 121.223 0.029 0.000 1.994 176 L HA 0.018 4.355 4.340 -0.004 0.000 0.208 176 L C 2.951 179.858 176.870 0.060 0.000 1.071 176 L CA 3.039 57.908 54.840 0.047 0.000 0.745 176 L CB -0.811 41.280 42.059 0.053 0.000 0.892 176 L HN 0.374 nan 8.230 nan 0.000 0.431 177 T N -4.846 109.751 114.554 0.072 0.000 3.014 177 T HA 0.328 4.676 4.350 -0.004 0.000 0.250 177 T C 1.497 176.239 174.700 0.071 0.000 1.060 177 T CA 0.419 62.577 62.100 0.096 0.000 1.040 177 T CB 0.099 69.077 68.868 0.184 0.000 0.971 177 T HN 0.635 nan 8.240 nan 0.000 0.497 178 G N 1.551 110.383 108.800 0.053 0.000 2.184 178 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.264 178 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.264 178 G C 0.082 175.012 174.900 0.049 0.000 0.975 178 G CA 0.508 45.632 45.100 0.039 0.000 0.642 178 G HN 0.640 nan 8.290 nan 0.000 0.536 179 L N 0.559 121.830 121.223 0.079 0.000 2.482 179 L HA 0.461 4.799 4.340 -0.004 0.000 0.242 179 L C 1.527 178.457 176.870 0.100 0.000 1.210 179 L CA -0.468 54.432 54.840 0.099 0.000 0.819 179 L CB 0.164 42.315 42.059 0.152 0.000 1.203 179 L HN 0.143 nan 8.230 nan 0.000 0.495 180 S N 0.127 115.917 115.700 0.149 0.000 2.573 180 S HA 0.038 4.506 4.470 -0.004 0.000 0.277 180 S C -0.132 174.561 174.600 0.155 0.000 1.346 180 S CA -0.609 57.714 58.200 0.206 0.000 1.034 180 S CB 0.312 63.741 63.200 0.383 0.000 0.879 180 S HN 0.683 nan 8.310 nan 0.000 0.528 181 N N 0.966 119.751 118.700 0.141 0.000 2.447 181 N HA 0.307 5.044 4.740 -0.004 0.000 0.271 181 N C 0.732 176.312 175.510 0.117 0.000 1.226 181 N CA -0.806 52.290 53.050 0.077 0.000 0.980 181 N CB 0.221 38.726 38.487 0.030 0.000 1.206 181 N HN 0.448 nan 8.380 nan 0.000 0.558 182 R N 0.059 120.545 120.500 -0.023 0.000 2.091 182 R HA -0.053 4.284 4.340 -0.004 0.000 0.238 182 R C 2.008 178.355 176.300 0.078 0.000 1.136 182 R CA 1.620 57.651 56.100 -0.116 0.000 0.959 182 R CB -0.448 29.579 30.300 -0.456 0.000 0.856 182 R HN 0.736 nan 8.270 nan 0.000 0.437 183 R N -1.019 119.522 120.500 0.069 0.000 2.073 183 R HA -0.203 4.135 4.340 -0.004 0.000 0.234 183 R C 2.161 178.567 176.300 0.178 0.000 1.134 183 R CA 2.030 58.194 56.100 0.107 0.000 0.952 183 R CB -0.607 29.738 30.300 0.074 0.000 0.850 183 R HN 0.469 nan 8.270 nan 0.000 0.433 184 H N -0.344 118.785 119.070 0.098 0.000 2.352 184 H HA -0.177 4.377 4.556 -0.004 0.000 0.299 184 H C 1.701 177.131 175.328 0.170 0.000 1.097 184 H CA 2.262 58.373 56.048 0.105 0.000 1.311 184 H CB -0.491 29.320 29.762 0.081 0.000 1.377 184 H HN 0.263 nan 8.280 nan 0.000 0.504 185 F N 0.962 120.957 119.950 0.076 0.000 2.075 185 F HA -0.167 4.357 4.527 -0.005 0.000 0.297 185 F C 2.069 177.945 175.800 0.127 0.000 1.113 185 F CA 1.879 59.938 58.000 0.099 0.000 1.218 185 F CB -0.352 38.780 39.000 0.221 0.000 0.984 185 F HN 0.151 nan 8.300 nan 0.000 0.472 186 D N 0.468 121.062 120.400 0.325 0.000 2.116 186 D HA -0.201 4.436 4.640 -0.004 0.000 0.193 186 D C 2.203 178.409 176.300 -0.157 0.000 0.998 186 D CA 1.793 55.911 54.000 0.197 0.000 0.836 186 D CB -0.423 40.565 40.800 0.312 0.000 0.951 186 D HN 0.486 nan 8.370 nan 0.000 0.449 187 E N -0.651 119.492 120.200 -0.095 0.000 2.058 187 E HA -0.218 4.130 4.350 -0.004 0.000 0.194 187 E C 2.105 178.571 176.600 -0.224 0.000 0.997 187 E CA 0.757 57.061 56.400 -0.160 0.000 0.801 187 E CB -0.286 29.385 29.700 -0.048 0.000 0.746 187 E HN 0.383 nan 8.360 nan 0.000 0.450 188 Y N 1.572 121.662 120.300 -0.351 0.000 2.145 188 Y HA -0.230 4.317 4.550 -0.004 0.000 0.286 188 Y C 2.253 177.927 175.900 -0.376 0.000 1.145 188 Y CA 1.291 59.175 58.100 -0.361 0.000 1.148 188 Y CB -0.334 37.871 38.460 -0.424 0.000 0.981 188 Y HN 0.026 nan 8.280 nan 0.000 0.507 189 L N 0.864 121.797 121.223 -0.483 0.000 2.046 189 L HA -0.179 4.158 4.340 -0.004 0.000 0.208 189 L C 2.335 178.924 176.870 -0.469 0.000 1.077 189 L CA 2.454 57.005 54.840 -0.481 0.000 0.747 189 L CB -1.072 40.753 42.059 -0.389 0.000 0.896 189 L HN 0.450 nan 8.230 nan 0.000 0.432 190 E N -0.855 118.851 120.200 -0.823 0.000 2.077 190 E HA -0.257 4.090 4.350 -0.004 0.000 0.193 190 E C 2.143 178.542 176.600 -0.334 0.000 0.989 190 E CA 1.643 57.493 56.400 -0.917 0.000 0.800 190 E CB -0.179 28.762 29.700 -1.266 0.000 0.746 190 E HN 0.586 nan 8.360 nan 0.000 0.452 191 M N 0.387 119.786 119.600 -0.335 0.000 2.117 191 M HA -0.134 4.343 4.480 -0.004 0.000 0.262 191 M C 2.090 178.245 176.300 -0.243 0.000 1.065 191 M CA 1.138 56.295 55.300 -0.238 0.000 1.114 191 M CB -0.087 32.373 32.600 -0.232 0.000 1.361 191 M HN 0.024 nan 8.290 nan 0.000 0.408 192 E N -0.310 119.664 120.200 -0.377 0.000 2.106 192 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 192 E C 1.677 178.206 176.600 -0.117 0.000 0.984 192 E CA 0.889 57.099 56.400 -0.317 0.000 0.806 192 E CB -0.431 28.990 29.700 -0.466 0.000 0.750 192 E HN 0.655 nan 8.360 nan 0.000 0.458 193 W N 2.235 123.414 121.300 -0.203 0.000 2.333 193 W HA -0.225 4.433 4.660 -0.004 0.000 0.316 193 W C 2.202 178.677 176.519 -0.073 0.000 1.215 193 W CA 1.656 58.950 57.345 -0.085 0.000 1.278 193 W CB -0.298 29.166 29.460 0.007 0.000 1.154 193 W HN 0.055 nan 8.180 nan 0.000 0.486 194 R N 0.513 121.054 120.500 0.067 0.000 2.073 194 R HA -0.221 4.116 4.340 -0.004 0.000 0.234 194 R C 2.652 178.882 176.300 -0.116 0.000 1.134 194 R CA 2.008 58.099 56.100 -0.015 0.000 0.952 194 R CB -0.690 29.622 30.300 0.020 0.000 0.850 194 R HN 0.103 nan 8.270 nan 0.000 0.433 195 R N -0.108 120.319 120.500 -0.122 0.000 2.083 195 R HA -0.115 4.222 4.340 -0.004 0.000 0.237 195 R C 2.093 178.296 176.300 -0.162 0.000 1.137 195 R CA 2.156 58.180 56.100 -0.128 0.000 0.951 195 R CB -0.291 29.932 30.300 -0.128 0.000 0.851 195 R HN 0.158 nan 8.270 nan 0.000 0.434 196 S N 0.982 116.550 115.700 -0.219 0.000 2.399 196 S HA -0.128 4.339 4.470 -0.004 0.000 0.231 196 S C 1.693 176.105 174.600 -0.314 0.000 1.022 196 S CA 1.049 59.091 58.200 -0.263 0.000 0.983 196 S CB -0.269 62.740 63.200 -0.319 0.000 0.803 196 S HN 0.317 nan 8.310 nan 0.000 0.480 197 L N 2.190 123.177 121.223 -0.394 0.000 2.017 197 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 197 L C 2.094 178.851 176.870 -0.188 0.000 1.073 197 L CA 1.793 56.431 54.840 -0.338 0.000 0.745 197 L CB -0.460 41.412 42.059 -0.312 0.000 0.894 197 L HN 0.129 nan 8.230 nan 0.000 0.432 198 R N -0.745 119.667 120.500 -0.147 0.000 2.093 198 R HA -0.018 4.320 4.340 -0.004 0.000 0.224 198 R C 1.835 178.082 176.300 -0.090 0.000 1.101 198 R CA 1.104 57.146 56.100 -0.096 0.000 0.979 198 R CB -0.241 30.014 30.300 -0.075 0.000 0.877 198 R HN 0.408 nan 8.270 nan 0.000 0.441 199 E N 0.564 120.702 120.200 -0.104 0.000 2.442 199 E HA -0.030 4.318 4.350 -0.004 0.000 0.195 199 E C 0.113 176.660 176.600 -0.090 0.000 1.030 199 E CA 0.108 56.456 56.400 -0.086 0.000 0.869 199 E CB 0.298 29.948 29.700 -0.083 0.000 0.857 199 E HN 0.125 nan 8.360 nan 0.000 0.505 200 Q N 0.590 120.320 119.800 -0.116 0.000 2.451 200 Q HA -0.144 4.193 4.340 -0.004 0.000 0.305 200 Q C -0.373 175.564 176.000 -0.104 0.000 1.345 200 Q CA 0.827 56.560 55.803 -0.115 0.000 0.854 200 Q CB -2.347 26.341 28.738 -0.084 0.000 1.162 200 Q HN 0.337 nan 8.270 nan 0.000 0.440 201 S N -1.639 113.989 115.700 -0.119 0.000 2.690 201 S HA 0.613 5.081 4.470 -0.004 0.000 0.291 201 S C 0.189 174.726 174.600 -0.105 0.000 1.138 201 S CA -0.951 57.192 58.200 -0.094 0.000 1.013 201 S CB 1.939 65.089 63.200 -0.083 0.000 1.053 201 S HN 0.244 nan 8.310 nan 0.000 0.539 202 Q N 0.265 120.023 119.800 -0.070 0.000 2.314 202 Q HA 0.465 4.802 4.340 -0.004 0.000 0.258 202 Q C -1.123 174.850 176.000 -0.046 0.000 0.954 202 Q CA -0.395 55.375 55.803 -0.055 0.000 0.890 202 Q CB 0.906 29.628 28.738 -0.026 0.000 1.210 202 Q HN 0.559 nan 8.270 nan 0.000 0.410 203 L N 1.645 122.848 121.223 -0.033 0.000 2.349 203 L HA 0.477 4.814 4.340 -0.004 0.000 0.278 203 L C -1.098 175.811 176.870 0.066 0.000 0.996 203 L CA 0.075 54.920 54.840 0.009 0.000 0.825 203 L CB 2.118 44.179 42.059 0.004 0.000 1.243 203 L HN 0.460 nan 8.230 nan 0.000 0.412 204 S N 4.520 120.261 115.700 0.069 0.000 2.621 204 S HA 0.884 5.352 4.470 -0.004 0.000 0.302 204 S C -1.259 173.409 174.600 0.113 0.000 1.093 204 S CA -0.509 57.742 58.200 0.084 0.000 1.017 204 S CB 1.806 65.043 63.200 0.062 0.000 1.077 204 S HN 0.653 nan 8.310 nan 0.000 0.517 205 L N 2.285 123.577 121.223 0.115 0.000 2.482 205 L HA 0.676 5.013 4.340 -0.004 0.000 0.263 205 L C -2.246 174.682 176.870 0.098 0.000 0.957 205 L CA -0.543 54.383 54.840 0.142 0.000 0.836 205 L CB 1.521 43.678 42.059 0.163 0.000 1.324 205 L HN 0.460 nan 8.230 nan 0.000 0.406 206 L N 5.383 126.664 121.223 0.096 0.000 2.313 206 L HA 0.647 4.985 4.340 -0.004 0.000 0.283 206 L C -0.631 176.246 176.870 0.011 0.000 1.013 206 L CA -0.355 54.514 54.840 0.048 0.000 0.816 206 L CB 1.774 43.859 42.059 0.043 0.000 1.236 206 L HN 0.551 nan 8.230 nan 0.000 0.419 207 M N 5.283 124.874 119.600 -0.015 0.000 2.149 207 M HA 0.500 4.977 4.480 -0.004 0.000 0.342 207 M C -0.623 175.669 176.300 -0.014 0.000 1.068 207 M CA -0.256 55.012 55.300 -0.054 0.000 0.991 207 M CB 1.245 33.793 32.600 -0.086 0.000 1.596 207 M HN 0.344 nan 8.290 nan 0.000 0.439 208 I N 2.492 123.074 120.570 0.020 0.000 2.406 208 I HA 0.379 4.546 4.170 -0.004 0.000 0.290 208 I C -0.362 175.817 176.117 0.103 0.000 0.999 208 I CA -0.389 60.941 61.300 0.049 0.000 1.124 208 I CB 1.969 39.993 38.000 0.040 0.000 1.289 208 I HN 0.506 nan 8.210 nan 0.000 0.441 209 D N 6.185 126.614 120.400 0.048 0.000 2.788 209 D HA 0.236 4.874 4.640 -0.004 0.000 0.247 209 D C -0.829 175.476 176.300 0.009 0.000 1.236 209 D CA -0.376 53.641 54.000 0.028 0.000 0.898 209 D CB 2.746 43.544 40.800 -0.002 0.000 1.401 209 D HN 0.109 nan 8.370 nan 0.000 0.549 210 V N 3.968 123.875 119.914 -0.011 0.000 2.540 210 V HA 0.008 4.126 4.120 -0.004 0.000 0.297 210 V C 0.636 176.776 176.094 0.077 0.000 1.024 210 V CA -0.056 62.245 62.300 0.002 0.000 1.105 210 V CB 0.601 32.365 31.823 -0.099 0.000 0.938 210 V HN 0.468 nan 8.190 nan 0.000 0.482 211 D N 3.832 124.280 120.400 0.081 0.000 2.382 211 D HA 0.172 4.809 4.640 -0.004 0.000 0.245 211 D C 0.445 176.889 176.300 0.240 0.000 1.120 211 D CA 0.127 54.135 54.000 0.014 0.000 0.890 211 D CB 0.306 41.078 40.800 -0.048 0.000 1.201 211 D HN 0.649 nan 8.370 nan 0.000 0.433 212 Y N -0.347 120.087 120.300 0.224 0.000 3.491 212 Y HA -0.315 4.233 4.550 -0.004 0.000 0.215 212 Y C 1.194 177.367 175.900 0.455 0.000 1.219 212 Y CA -0.346 57.926 58.100 0.287 0.000 1.485 212 Y CB -1.926 36.665 38.460 0.218 0.000 1.450 212 Y HN 0.395 nan 8.280 nan 0.000 0.603 213 F N 0.680 120.818 119.950 0.313 0.000 2.259 213 F HA -0.100 4.424 4.527 -0.004 0.000 0.298 213 F C 2.295 178.272 175.800 0.294 0.000 1.088 213 F CA 1.956 60.121 58.000 0.276 0.000 1.358 213 F CB -0.129 38.962 39.000 0.152 0.000 1.040 213 F HN 0.081 nan 8.300 nan 0.000 0.505 214 K N -0.474 120.087 120.400 0.269 0.000 2.032 214 K HA -0.199 4.118 4.320 -0.004 0.000 0.209 214 K C 2.489 179.152 176.600 0.105 0.000 1.048 214 K CA 1.562 57.934 56.287 0.142 0.000 0.927 214 K CB -0.591 32.006 32.500 0.161 0.000 0.712 214 K HN 0.271 nan 8.250 nan 0.000 0.441 215 S N -0.229 115.597 115.700 0.210 0.000 2.368 215 S HA -0.184 4.283 4.470 -0.004 0.000 0.225 215 S C 1.875 176.599 174.600 0.207 0.000 1.030 215 S CA 1.089 59.408 58.200 0.199 0.000 0.999 215 S CB -0.426 62.926 63.200 0.252 0.000 0.844 215 S HN 0.435 nan 8.310 nan 0.000 0.459 216 Y N 2.792 123.187 120.300 0.159 0.000 2.097 216 Y HA -0.150 4.397 4.550 -0.004 0.000 0.282 216 Y C 2.357 178.212 175.900 -0.074 0.000 1.152 216 Y CA 2.300 60.380 58.100 -0.033 0.000 1.136 216 Y CB -0.583 37.693 38.460 -0.307 0.000 0.975 216 Y HN 0.369 nan 8.280 nan 0.000 0.498 217 N N -0.077 118.521 118.700 -0.171 0.000 2.166 217 N HA -0.197 4.540 4.740 -0.004 0.000 0.186 217 N C 1.442 176.881 175.510 -0.118 0.000 1.019 217 N CA 1.609 54.550 53.050 -0.182 0.000 0.856 217 N CB -0.424 37.929 38.487 -0.223 0.000 0.993 217 N HN 0.467 nan 8.380 nan 0.000 0.426 218 D N 0.164 120.509 120.400 -0.092 0.000 2.117 218 D HA -0.082 4.556 4.640 -0.004 0.000 0.197 218 D C 1.608 177.806 176.300 -0.170 0.000 0.987 218 D CA 1.321 55.268 54.000 -0.087 0.000 0.829 218 D CB 0.053 40.824 40.800 -0.049 0.000 0.961 218 D HN 0.073 nan 8.370 nan 0.000 0.460 219 T N -1.335 113.057 114.554 -0.270 0.000 2.894 219 T HA 0.011 4.358 4.350 -0.004 0.000 0.258 219 T C 1.181 175.458 174.700 -0.705 0.000 1.043 219 T CA 0.736 62.521 62.100 -0.525 0.000 1.141 219 T CB -0.204 68.222 68.868 -0.738 0.000 0.873 219 T HN 0.137 nan 8.240 nan 0.000 0.449 220 F N 0.940 120.634 119.950 -0.427 0.000 2.721 220 F HA 0.475 4.999 4.527 -0.005 0.000 0.301 220 F C 1.533 177.146 175.800 -0.312 0.000 1.096 220 F CA -0.060 57.670 58.000 -0.450 0.000 1.308 220 F CB -0.016 38.495 39.000 -0.815 0.000 1.086 220 F HN 0.293 nan 8.300 nan 0.000 0.587 221 G N 0.868 109.591 108.800 -0.129 0.000 2.730 221 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.686 221 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.686 221 G C 0.577 175.427 174.900 -0.084 0.000 1.343 221 G CA -0.189 44.843 45.100 -0.114 0.000 0.826 221 G HN 0.502 nan 8.290 nan 0.000 0.582 222 H N -0.482 118.593 119.070 0.008 0.000 2.457 222 H HA 0.002 4.556 4.556 -0.004 0.000 0.294 222 H C 2.423 177.800 175.328 0.081 0.000 1.064 222 H CA 1.763 57.838 56.048 0.044 0.000 1.330 222 H CB -0.373 29.415 29.762 0.043 0.000 1.395 222 H HN 0.387 nan 8.280 nan 0.000 0.541 223 V N 1.922 121.689 119.914 -0.245 0.000 2.307 223 V HA -0.204 3.913 4.120 -0.004 0.000 0.245 223 V C 3.184 179.304 176.094 0.043 0.000 1.045 223 V CA 1.634 63.898 62.300 -0.061 0.000 1.024 223 V CB -1.047 30.699 31.823 -0.129 0.000 0.651 223 V HN 0.628 nan 8.190 nan 0.000 0.449 224 A N 0.522 123.363 122.820 0.036 0.000 1.883 224 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 224 A C 2.427 180.184 177.584 0.289 0.000 1.186 224 A CA 2.165 54.282 52.037 0.132 0.000 0.624 224 A CB -1.378 17.674 19.000 0.086 0.000 0.822 224 A HN 0.539 nan 8.150 nan 0.000 0.444 225 G N -0.238 108.741 108.800 0.299 0.000 2.476 225 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.218 225 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.218 225 G C 1.184 176.324 174.900 0.399 0.000 1.164 225 G CA 1.344 46.670 45.100 0.377 0.000 0.768 225 G HN 0.465 nan 8.290 nan 0.000 0.560 226 D N 0.178 120.750 120.400 0.287 0.000 2.117 226 D HA -0.073 4.565 4.640 -0.004 0.000 0.197 226 D C 2.355 178.758 176.300 0.171 0.000 0.987 226 D CA 1.311 55.447 54.000 0.228 0.000 0.829 226 D CB -0.245 40.664 40.800 0.183 0.000 0.961 226 D HN 0.390 nan 8.370 nan 0.000 0.460 227 E N 0.875 121.161 120.200 0.144 0.000 2.110 227 E HA -0.101 4.246 4.350 -0.004 0.000 0.193 227 E C 1.834 178.484 176.600 0.083 0.000 0.988 227 E CA 1.404 57.862 56.400 0.097 0.000 0.804 227 E CB -0.306 29.440 29.700 0.077 0.000 0.745 227 E HN 0.160 nan 8.360 nan 0.000 0.458 228 A N 0.600 123.483 122.820 0.105 0.000 1.877 228 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 228 A C 2.338 179.951 177.584 0.049 0.000 1.186 228 A CA 1.431 53.486 52.037 0.030 0.000 0.620 228 A CB -0.797 18.159 19.000 -0.073 0.000 0.822 228 A HN 0.349 nan 8.150 nan 0.000 0.443 229 L N -1.146 120.157 121.223 0.133 0.000 2.079 229 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 229 L C 2.835 179.789 176.870 0.140 0.000 1.081 229 L CA 1.853 56.791 54.840 0.163 0.000 0.752 229 L CB -0.487 41.681 42.059 0.181 0.000 0.896 229 L HN 0.464 nan 8.230 nan 0.000 0.433 230 R N -0.060 120.499 120.500 0.099 0.000 2.081 230 R HA -0.178 4.159 4.340 -0.004 0.000 0.235 230 R C 2.356 178.658 176.300 0.003 0.000 1.131 230 R CA 1.473 57.611 56.100 0.062 0.000 0.960 230 R CB -0.058 30.276 30.300 0.058 0.000 0.856 230 R HN 0.450 nan 8.270 nan 0.000 0.436 231 Q N -0.414 119.379 119.800 -0.012 0.000 2.084 231 Q HA -0.126 4.211 4.340 -0.004 0.000 0.202 231 Q C 2.159 178.097 176.000 -0.104 0.000 0.978 231 Q CA 1.612 57.387 55.803 -0.048 0.000 0.844 231 Q CB 0.060 28.774 28.738 -0.041 0.000 0.898 231 Q HN 0.219 nan 8.270 nan 0.000 0.426 232 V N 1.142 120.969 119.914 -0.145 0.000 2.343 232 V HA -0.275 3.843 4.120 -0.004 0.000 0.247 232 V C 2.352 178.187 176.094 -0.431 0.000 1.051 232 V CA 1.726 63.854 62.300 -0.287 0.000 1.036 232 V CB -1.026 30.593 31.823 -0.340 0.000 0.654 232 V HN 0.388 nan 8.190 nan 0.000 0.451 233 A N 0.692 123.275 122.820 -0.395 0.000 1.892 233 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 233 A C 2.441 179.920 177.584 -0.176 0.000 1.188 233 A CA 2.253 54.110 52.037 -0.300 0.000 0.631 233 A CB -1.368 17.624 19.000 -0.013 0.000 0.822 233 A HN 0.547 nan 8.150 nan 0.000 0.447 234 G N -0.743 107.987 108.800 -0.118 0.000 2.440 234 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.218 234 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.218 234 G C 1.740 176.581 174.900 -0.098 0.000 1.154 234 G CA 1.575 46.626 45.100 -0.081 0.000 0.767 234 G HN 0.874 nan 8.290 nan 0.000 0.552 235 A N 0.631 123.371 122.820 -0.133 0.000 1.902 235 A HA 0.066 4.384 4.320 -0.004 0.000 0.217 235 A C 2.405 179.912 177.584 -0.128 0.000 1.181 235 A CA 1.289 53.252 52.037 -0.124 0.000 0.623 235 A CB -0.340 18.575 19.000 -0.142 0.000 0.818 235 A HN 0.373 nan 8.150 nan 0.000 0.443 236 I N -1.199 119.260 120.570 -0.185 0.000 2.179 236 I HA -0.242 3.925 4.170 -0.004 0.000 0.242 236 I C 2.719 178.787 176.117 -0.082 0.000 1.088 236 I CA 1.487 62.693 61.300 -0.157 0.000 1.357 236 I CB -0.279 37.572 38.000 -0.248 0.000 1.051 236 I HN 0.311 nan 8.210 nan 0.000 0.409 237 R N 0.909 121.364 120.500 -0.074 0.000 2.091 237 R HA -0.214 4.124 4.340 -0.004 0.000 0.238 237 R C 2.129 178.413 176.300 -0.027 0.000 1.136 237 R CA 1.789 57.868 56.100 -0.034 0.000 0.959 237 R CB -0.134 30.148 30.300 -0.029 0.000 0.856 237 R HN 0.430 nan 8.270 nan 0.000 0.437 238 E N -1.297 118.880 120.200 -0.038 0.000 2.204 238 E HA -0.130 4.218 4.350 -0.004 0.000 0.195 238 E C 1.834 178.420 176.600 -0.023 0.000 0.990 238 E CA 0.939 57.322 56.400 -0.029 0.000 0.821 238 E CB -0.100 29.579 29.700 -0.035 0.000 0.750 238 E HN 0.539 nan 8.360 nan 0.000 0.477 239 G N 1.398 110.180 108.800 -0.029 0.000 2.422 239 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.218 239 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.218 239 G C 0.960 175.859 174.900 -0.002 0.000 1.140 239 G CA 0.811 45.899 45.100 -0.019 0.000 0.775 239 G HN 0.432 nan 8.290 nan 0.000 0.545 240 C N 0.046 119.348 119.300 0.004 0.000 2.170 240 C HA 0.794 5.252 4.460 -0.004 0.000 0.339 240 C C 1.546 176.544 174.990 0.014 0.000 1.056 240 C CA -0.804 58.225 59.018 0.019 0.000 1.535 240 C CB 0.198 27.960 27.740 0.037 0.000 1.785 240 C HN 0.086 nan 8.230 nan 0.000 0.440 241 S N 1.329 117.036 115.700 0.012 0.000 2.406 241 S HA 0.051 4.519 4.470 -0.004 0.000 0.224 241 S C 1.134 175.742 174.600 0.013 0.000 1.030 241 S CA 0.428 58.633 58.200 0.009 0.000 0.958 241 S CB -0.108 63.096 63.200 0.005 0.000 0.811 241 S HN 0.827 nan 8.310 nan 0.000 0.489 242 R N 2.475 122.987 120.500 0.019 0.000 2.480 242 R HA 0.028 4.366 4.340 -0.004 0.000 0.303 242 R C 1.538 177.854 176.300 0.026 0.000 0.985 242 R CA 0.366 56.480 56.100 0.024 0.000 1.051 242 R CB 0.236 30.555 30.300 0.031 0.000 0.935 242 R HN 0.429 nan 8.270 nan 0.000 0.410 243 S N 1.502 117.215 115.700 0.022 0.000 2.392 243 S HA -0.263 4.205 4.470 -0.004 0.000 0.232 243 S C 1.907 176.523 174.600 0.027 0.000 1.041 243 S CA 1.715 59.925 58.200 0.017 0.000 1.026 243 S CB -0.301 62.910 63.200 0.018 0.000 0.845 243 S HN 0.742 nan 8.310 nan 0.000 0.465 244 S N 1.335 117.069 115.700 0.056 0.000 2.515 244 S HA 0.021 4.489 4.470 -0.004 0.000 0.231 244 S C 0.151 174.840 174.600 0.148 0.000 0.987 244 S CA 0.177 58.446 58.200 0.116 0.000 0.936 244 S CB -0.556 62.705 63.200 0.101 0.000 0.766 244 S HN 0.456 nan 8.310 nan 0.000 0.528 245 D N 1.633 122.085 120.400 0.087 0.000 2.304 245 D HA 0.535 5.173 4.640 -0.004 0.000 0.247 245 D C -0.620 175.710 176.300 0.050 0.000 1.089 245 D CA -0.230 53.830 54.000 0.100 0.000 0.910 245 D CB 1.446 42.292 40.800 0.076 0.000 1.199 245 D HN 0.247 nan 8.370 nan 0.000 0.426 246 L N 0.810 122.092 121.223 0.098 0.000 2.436 246 L HA 0.654 4.992 4.340 -0.004 0.000 0.268 246 L C -1.572 175.450 176.870 0.254 0.000 0.974 246 L CA -0.825 54.047 54.840 0.054 0.000 0.826 246 L CB 1.720 43.658 42.059 -0.203 0.000 1.291 246 L HN 0.413 nan 8.230 nan 0.000 0.406 247 A N 3.719 126.662 122.820 0.205 0.000 2.355 247 A HA 1.023 5.340 4.320 -0.004 0.000 0.317 247 A C -0.933 176.772 177.584 0.202 0.000 1.094 247 A CA 0.077 52.234 52.037 0.201 0.000 0.764 247 A CB 1.429 20.495 19.000 0.111 0.000 1.230 247 A HN 1.346 nan 8.150 nan 0.000 0.448 248 A N 1.643 124.528 122.820 0.108 0.000 2.469 248 A HA 0.806 5.123 4.320 -0.004 0.000 0.299 248 A C -0.267 177.364 177.584 0.078 0.000 1.098 248 A CA -0.756 51.329 52.037 0.080 0.000 0.737 248 A CB 1.096 20.107 19.000 0.017 0.000 1.312 248 A HN 0.919 nan 8.150 nan 0.000 0.414 249 R N 1.230 121.749 120.500 0.033 0.000 2.202 249 R HA 0.344 4.681 4.340 -0.004 0.000 0.334 249 R C -0.556 175.631 176.300 -0.187 0.000 1.036 249 R CA -0.205 55.761 56.100 -0.224 0.000 0.878 249 R CB 0.190 30.333 30.300 -0.263 0.000 1.067 249 R HN 0.884 nan 8.270 nan 0.000 0.457 250 Y N 3.021 123.101 120.300 -0.366 0.000 2.365 250 Y HA 0.212 4.759 4.550 -0.005 0.000 0.293 250 Y C 0.794 176.572 175.900 -0.203 0.000 1.119 250 Y CA 1.206 59.155 58.100 -0.252 0.000 1.203 250 Y CB 0.964 39.277 38.460 -0.244 0.000 1.026 250 Y HN 0.775 nan 8.280 nan 0.000 0.549 251 G N -1.320 107.372 108.800 -0.181 0.000 2.341 251 G HA2 0.395 4.352 3.960 -0.004 0.000 0.300 251 G HA3 0.395 4.352 3.960 -0.004 0.000 0.300 251 G C -0.007 174.782 174.900 -0.185 0.000 1.706 251 G CA -0.473 44.527 45.100 -0.167 0.000 0.916 251 G HN 0.655 nan 8.290 nan 0.000 0.716 252 G N 1.997 110.705 108.800 -0.154 0.000 2.651 252 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.315 252 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.315 252 G C 1.108 175.809 174.900 -0.331 0.000 1.258 252 G CA 1.554 46.576 45.100 -0.129 0.000 1.002 252 G HN 1.934 nan 8.290 nan 0.000 0.551 253 E N 1.814 121.782 120.200 -0.388 0.000 2.437 253 E HA 0.160 4.508 4.350 -0.004 0.000 0.189 253 E C 0.651 177.029 176.600 -0.370 0.000 1.054 253 E CA 0.613 56.660 56.400 -0.589 0.000 0.874 253 E CB 0.165 29.269 29.700 -0.993 0.000 1.011 253 E HN 0.667 nan 8.360 nan 0.000 0.474 254 E N 0.550 120.523 120.200 -0.379 0.000 2.146 254 E HA 0.341 4.688 4.350 -0.004 0.000 0.282 254 E C -1.323 175.033 176.600 -0.406 0.000 0.989 254 E CA -0.446 55.815 56.400 -0.231 0.000 0.799 254 E CB 0.561 30.204 29.700 -0.095 0.000 1.088 254 E HN -0.020 nan 8.360 nan 0.000 0.397 255 F N 1.778 121.669 119.950 -0.099 0.000 2.575 255 F HA 0.708 5.233 4.527 -0.004 0.000 0.330 255 F C 0.249 175.929 175.800 -0.200 0.000 1.056 255 F CA -0.815 57.114 58.000 -0.119 0.000 0.964 255 F CB 2.001 40.937 39.000 -0.107 0.000 1.258 255 F HN 0.444 nan 8.300 nan 0.000 0.484 256 A N 2.351 125.098 122.820 -0.123 0.000 2.449 256 A HA 0.833 5.150 4.320 -0.004 0.000 0.302 256 A C -1.431 176.041 177.584 -0.187 0.000 1.048 256 A CA -0.644 51.177 52.037 -0.361 0.000 0.708 256 A CB 1.861 20.247 19.000 -1.023 0.000 1.274 256 A HN 0.848 nan 8.150 nan 0.000 0.410 257 M N 2.982 122.626 119.600 0.074 0.000 2.213 257 M HA 0.509 4.986 4.480 -0.004 0.000 0.286 257 M C -1.893 174.625 176.300 0.363 0.000 1.008 257 M CA -0.481 54.971 55.300 0.253 0.000 0.937 257 M CB 1.627 34.303 32.600 0.126 0.000 1.600 257 M HN 0.439 nan 8.290 nan 0.000 0.450 258 V N 6.188 126.379 119.914 0.461 0.000 2.439 258 V HA 0.434 4.552 4.120 -0.004 0.000 0.282 258 V C -0.352 175.859 176.094 0.196 0.000 1.039 258 V CA -0.503 61.963 62.300 0.277 0.000 0.913 258 V CB 1.463 33.374 31.823 0.146 0.000 0.983 258 V HN 0.783 nan 8.190 nan 0.000 0.460 259 L N 6.580 127.886 121.223 0.138 0.000 2.433 259 L HA 0.406 4.743 4.340 -0.004 0.000 0.256 259 L C -2.609 174.302 176.870 0.069 0.000 1.063 259 L CA -1.585 53.315 54.840 0.100 0.000 0.922 259 L CB 1.474 43.580 42.059 0.079 0.000 1.238 259 L HN 0.425 nan 8.230 nan 0.000 0.466 260 P HA 0.083 nan 4.420 nan 0.000 0.268 260 P C 0.901 178.209 177.300 0.012 0.000 1.205 260 P CA 0.444 63.554 63.100 0.018 0.000 0.771 260 P CB 0.864 32.569 31.700 0.007 0.000 0.858 261 G N 1.474 110.269 108.800 -0.008 0.000 2.273 261 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.280 261 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.280 261 G C -0.123 174.779 174.900 0.002 0.000 1.047 261 G CA 0.059 45.153 45.100 -0.010 0.000 0.869 261 G HN 0.585 nan 8.290 nan 0.000 0.502 262 T N 0.657 115.216 114.554 0.010 0.000 2.812 262 T HA 0.640 4.988 4.350 -0.004 0.000 0.282 262 T C 0.615 175.323 174.700 0.014 0.000 0.990 262 T CA 0.173 62.283 62.100 0.016 0.000 0.960 262 T CB 1.581 70.466 68.868 0.029 0.000 0.948 262 T HN 1.015 nan 8.240 nan 0.000 0.438 263 S N 3.656 119.362 115.700 0.009 0.000 2.600 263 S HA 0.238 4.706 4.470 -0.004 0.000 0.265 263 S C -1.706 172.903 174.600 0.015 0.000 1.325 263 S CA -1.023 57.182 58.200 0.008 0.000 1.002 263 S CB 0.421 63.624 63.200 0.004 0.000 0.921 263 S HN 0.307 nan 8.310 nan 0.000 0.554 264 P HA -0.043 nan 4.420 nan 0.000 0.216 264 P C 1.677 178.987 177.300 0.016 0.000 1.153 264 P CA 1.817 64.928 63.100 0.019 0.000 0.858 264 P CB -0.507 31.203 31.700 0.017 0.000 0.789 265 G N -0.539 108.268 108.800 0.012 0.000 2.404 265 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.215 265 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.215 265 G C 1.837 176.743 174.900 0.011 0.000 1.174 265 G CA 0.857 45.963 45.100 0.010 0.000 0.780 265 G HN 0.358 nan 8.290 nan 0.000 0.537 266 G N 1.113 109.920 108.800 0.011 0.000 2.442 266 G HA2 0.021 3.978 3.960 -0.004 0.000 0.219 266 G HA3 0.021 3.978 3.960 -0.004 0.000 0.219 266 G C 2.017 176.927 174.900 0.016 0.000 1.141 266 G CA 1.598 46.705 45.100 0.012 0.000 0.763 266 G HN 0.647 nan 8.290 nan 0.000 0.554 267 A N 0.494 123.326 122.820 0.021 0.000 1.873 267 A HA 0.031 4.349 4.320 -0.004 0.000 0.215 267 A C 2.327 179.924 177.584 0.021 0.000 1.186 267 A CA 1.757 53.809 52.037 0.026 0.000 0.616 267 A CB -0.458 18.562 19.000 0.034 0.000 0.823 267 A HN 0.339 nan 8.150 nan 0.000 0.442 268 R N -0.352 120.159 120.500 0.017 0.000 2.073 268 R HA -0.077 4.261 4.340 -0.004 0.000 0.234 268 R C 2.054 178.359 176.300 0.009 0.000 1.134 268 R CA 1.573 57.681 56.100 0.013 0.000 0.952 268 R CB -0.443 29.864 30.300 0.012 0.000 0.850 268 R HN 0.526 nan 8.270 nan 0.000 0.433 269 L N 0.746 121.974 121.223 0.008 0.000 2.042 269 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 269 L C 2.619 179.491 176.870 0.003 0.000 1.076 269 L CA 1.162 56.005 54.840 0.005 0.000 0.749 269 L CB -0.392 41.670 42.059 0.005 0.000 0.893 269 L HN 0.307 nan 8.230 nan 0.000 0.432 270 L N -0.478 120.748 121.223 0.006 0.000 2.056 270 L HA -0.173 4.164 4.340 -0.004 0.000 0.207 270 L C 2.698 179.568 176.870 0.000 0.000 1.078 270 L CA 1.458 56.301 54.840 0.005 0.000 0.749 270 L CB -0.290 41.777 42.059 0.013 0.000 0.901 270 L HN 0.195 nan 8.230 nan 0.000 0.433 271 A N -0.550 122.272 122.820 0.004 0.000 1.908 271 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 271 A C 2.146 179.724 177.584 -0.009 0.000 1.181 271 A CA 1.750 53.786 52.037 -0.002 0.000 0.627 271 A CB -0.516 18.487 19.000 0.004 0.000 0.818 271 A HN 0.514 nan 8.150 nan 0.000 0.445 272 E N -0.109 120.088 120.200 -0.006 0.000 2.072 272 E HA -0.199 4.149 4.350 -0.004 0.000 0.191 272 E C 2.006 178.598 176.600 -0.013 0.000 0.985 272 E CA 1.363 57.758 56.400 -0.008 0.000 0.801 272 E CB -0.344 29.353 29.700 -0.004 0.000 0.750 272 E HN 0.777 nan 8.360 nan 0.000 0.452 273 K N 1.211 121.603 120.400 -0.013 0.000 2.009 273 K HA -0.146 4.171 4.320 -0.004 0.000 0.210 273 K C 2.146 178.729 176.600 -0.029 0.000 1.049 273 K CA 1.555 57.831 56.287 -0.018 0.000 0.929 273 K CB -0.085 32.406 32.500 -0.015 0.000 0.714 273 K HN -0.076 nan 8.250 nan 0.000 0.440 274 V N 1.535 121.430 119.914 -0.033 0.000 2.332 274 V HA -0.250 3.867 4.120 -0.004 0.000 0.248 274 V C 2.675 178.736 176.094 -0.055 0.000 1.055 274 V CA 2.200 64.469 62.300 -0.053 0.000 1.038 274 V CB -0.644 31.143 31.823 -0.061 0.000 0.651 274 V HN 0.432 nan 8.190 nan 0.000 0.450 275 R N -0.319 120.157 120.500 -0.039 0.000 2.081 275 R HA -0.149 4.188 4.340 -0.004 0.000 0.235 275 R C 2.587 178.869 176.300 -0.030 0.000 1.131 275 R CA 1.342 57.422 56.100 -0.033 0.000 0.960 275 R CB -0.124 30.164 30.300 -0.019 0.000 0.856 275 R HN 0.337 nan 8.270 nan 0.000 0.436 276 R N -0.397 120.087 120.500 -0.027 0.000 2.092 276 R HA -0.047 4.291 4.340 -0.004 0.000 0.231 276 R C 2.160 178.438 176.300 -0.037 0.000 1.119 276 R CA 1.673 57.758 56.100 -0.025 0.000 0.970 276 R CB -0.859 29.429 30.300 -0.021 0.000 0.864 276 R HN 0.296 nan 8.270 nan 0.000 0.440 277 T N 1.271 115.799 114.554 -0.043 0.000 2.746 277 T HA -0.081 4.267 4.350 -0.004 0.000 0.267 277 T C 2.087 176.749 174.700 -0.063 0.000 1.039 277 T CA 1.336 63.404 62.100 -0.053 0.000 1.142 277 T CB -0.229 68.605 68.868 -0.057 0.000 0.866 277 T HN -0.038 nan 8.240 nan 0.000 0.444 278 V N 1.669 121.542 119.914 -0.069 0.000 2.287 278 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 278 V C 2.531 178.593 176.094 -0.054 0.000 1.053 278 V CA 1.730 63.986 62.300 -0.073 0.000 1.027 278 V CB -0.601 31.176 31.823 -0.077 0.000 0.646 278 V HN 0.567 nan 8.190 nan 0.000 0.447 279 E N 0.637 120.813 120.200 -0.040 0.000 2.085 279 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 279 E C 2.307 178.858 176.600 -0.082 0.000 0.994 279 E CA 1.733 58.111 56.400 -0.038 0.000 0.801 279 E CB -0.306 29.382 29.700 -0.021 0.000 0.743 279 E HN 0.759 nan 8.360 nan 0.000 0.453 280 S N 0.809 116.466 115.700 -0.073 0.000 2.469 280 S HA -0.083 4.384 4.470 -0.004 0.000 0.238 280 S C 1.959 176.503 174.600 -0.093 0.000 0.998 280 S CA 0.546 58.697 58.200 -0.082 0.000 0.957 280 S CB -0.369 62.795 63.200 -0.060 0.000 0.764 280 S HN 0.190 nan 8.310 nan 0.000 0.514 281 L N 0.230 121.401 121.223 -0.086 0.000 2.291 281 L HA 0.078 4.416 4.340 -0.004 0.000 0.214 281 L C 1.177 177.991 176.870 -0.094 0.000 1.120 281 L CA 0.548 55.342 54.840 -0.077 0.000 0.799 281 L CB -0.870 41.149 42.059 -0.066 0.000 0.925 281 L HN 0.355 nan 8.230 nan 0.000 0.446 282 Q N 0.538 120.246 119.800 -0.154 0.000 2.435 282 Q HA -0.205 4.133 4.340 -0.004 0.000 0.312 282 Q C -0.291 175.704 176.000 -0.009 0.000 1.333 282 Q CA 0.371 56.013 55.803 -0.269 0.000 0.883 282 Q CB -1.585 26.947 28.738 -0.344 0.000 1.170 282 Q HN 0.491 nan 8.270 nan 0.000 0.443 283 I N 1.046 121.638 120.570 0.036 0.000 2.452 283 I HA 0.027 4.194 4.170 -0.004 0.000 0.287 283 I C 0.804 177.006 176.117 0.140 0.000 1.079 283 I CA 0.111 61.437 61.300 0.044 0.000 1.387 283 I CB 1.137 39.104 38.000 -0.055 0.000 1.404 283 I HN 0.060 nan 8.210 nan 0.000 0.522 284 S N 5.480 121.242 115.700 0.103 0.000 2.549 284 S HA 0.138 4.605 4.470 -0.004 0.000 0.283 284 S C -0.276 174.335 174.600 0.018 0.000 1.320 284 S CA 0.016 58.259 58.200 0.071 0.000 1.058 284 S CB 0.124 63.341 63.200 0.028 0.000 0.882 284 S HN 0.449 nan 8.310 nan 0.000 0.498 285 H N 1.101 120.186 119.070 0.026 0.000 2.980 285 H HA 0.337 4.890 4.556 -0.004 0.000 0.367 285 H C -0.709 174.718 175.328 0.165 0.000 1.206 285 H CA -1.372 54.788 56.048 0.186 0.000 1.126 285 H CB 1.669 31.567 29.762 0.226 0.000 1.838 285 H HN 0.629 nan 8.280 nan 0.000 0.552 286 D N 0.777 121.494 120.400 0.528 0.000 2.402 286 D HA 0.062 4.700 4.640 -0.004 0.000 0.216 286 D C -0.344 175.844 176.300 -0.186 0.000 1.128 286 D CA -0.083 53.986 54.000 0.114 0.000 0.833 286 D CB 0.681 41.552 40.800 0.119 0.000 0.971 286 D HN 0.136 nan 8.370 nan 0.000 0.503 287 Q N 0.720 120.166 119.800 -0.591 0.000 2.337 287 Q HA 0.319 4.657 4.340 -0.004 0.000 0.266 287 Q C -2.104 173.460 176.000 -0.728 0.000 1.023 287 Q CA -1.905 53.370 55.803 -0.880 0.000 0.829 287 Q CB 2.470 30.425 28.738 -1.304 0.000 1.306 287 Q HN -0.028 nan 8.270 nan 0.000 0.449 288 P HA -0.001 nan 4.420 nan 0.000 0.249 288 P C -0.352 176.774 177.300 -0.291 0.000 1.229 288 P CA 0.679 63.452 63.100 -0.544 0.000 0.788 288 P CB 0.524 32.098 31.700 -0.209 0.000 1.072 289 R N -2.596 117.771 120.500 -0.222 0.000 2.692 289 R HA 0.546 4.884 4.340 -0.004 0.000 0.269 289 R C -3.465 172.771 176.300 -0.105 0.000 1.030 289 R CA -2.441 53.577 56.100 -0.136 0.000 0.882 289 R CB -0.255 29.992 30.300 -0.088 0.000 1.250 289 R HN -0.332 nan 8.270 nan 0.000 0.465 290 P HA 0.035 nan 4.420 nan 0.000 0.266 290 P C 0.543 177.811 177.300 -0.052 0.000 1.193 290 P CA 1.663 64.740 63.100 -0.038 0.000 0.770 290 P CB 0.481 32.164 31.700 -0.028 0.000 0.836 291 G N 0.765 109.531 108.800 -0.057 0.000 2.143 291 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.249 291 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.249 291 G C 0.423 175.177 174.900 -0.243 0.000 0.981 291 G CA 0.110 45.143 45.100 -0.112 0.000 0.665 291 G HN 0.567 nan 8.290 nan 0.000 0.528 292 S N 0.016 115.589 115.700 -0.211 0.000 2.686 292 S HA 0.786 5.254 4.470 -0.004 0.000 0.270 292 S C 0.028 174.390 174.600 -0.397 0.000 1.194 292 S CA -0.558 57.498 58.200 -0.240 0.000 0.990 292 S CB 0.823 63.965 63.200 -0.096 0.000 1.029 292 S HN 0.438 nan 8.310 nan 0.000 0.560 293 H N -0.315 118.815 119.070 0.099 0.000 2.865 293 H HA 0.390 4.943 4.556 -0.004 0.000 0.372 293 H C -0.757 174.651 175.328 0.133 0.000 1.173 293 H CA -0.793 55.316 56.048 0.102 0.000 1.147 293 H CB 1.170 30.963 29.762 0.051 0.000 1.805 293 H HN 0.314 nan 8.280 nan 0.000 0.553 294 L N 2.070 123.433 121.223 0.234 0.000 2.485 294 L HA 0.148 4.486 4.340 -0.004 0.000 0.275 294 L C 0.482 177.429 176.870 0.128 0.000 1.207 294 L CA 0.611 55.548 54.840 0.161 0.000 0.855 294 L CB 0.388 42.427 42.059 -0.034 0.000 1.114 294 L HN 0.883 nan 8.230 nan 0.000 0.485 295 T N 1.813 116.449 114.554 0.136 0.000 2.865 295 T HA 0.766 5.114 4.350 -0.004 0.000 0.294 295 T C -0.527 174.203 174.700 0.048 0.000 1.119 295 T CA -0.384 61.764 62.100 0.080 0.000 1.007 295 T CB 1.415 70.338 68.868 0.092 0.000 1.225 295 T HN 0.634 nan 8.240 nan 0.000 0.515 296 V N -1.217 118.703 119.914 0.010 0.000 2.815 296 V HA 0.880 4.997 4.120 -0.004 0.000 0.314 296 V C -0.234 175.852 176.094 -0.012 0.000 1.064 296 V CA -0.784 61.512 62.300 -0.007 0.000 0.952 296 V CB 1.621 33.425 31.823 -0.032 0.000 1.020 296 V HN 1.041 nan 8.190 nan 0.000 0.439 297 S N 3.139 118.826 115.700 -0.021 0.000 2.608 297 S HA 0.817 5.285 4.470 -0.004 0.000 0.291 297 S C -0.430 174.160 174.600 -0.017 0.000 1.146 297 S CA -0.516 57.669 58.200 -0.027 0.000 1.043 297 S CB 1.092 64.263 63.200 -0.048 0.000 1.037 297 S HN 0.698 nan 8.310 nan 0.000 0.520 298 I N 1.448 122.010 120.570 -0.013 0.000 2.534 298 I HA 0.429 4.597 4.170 -0.004 0.000 0.288 298 I C 0.236 176.353 176.117 0.000 0.000 1.077 298 I CA -0.675 60.622 61.300 -0.006 0.000 1.051 298 I CB 2.084 40.080 38.000 -0.006 0.000 1.234 298 I HN 0.719 nan 8.210 nan 0.000 0.425 299 G N 5.405 114.208 108.800 0.004 0.000 2.335 299 G HA2 0.585 4.543 3.960 -0.004 0.000 0.316 299 G HA3 0.585 4.543 3.960 -0.004 0.000 0.316 299 G C -0.835 174.075 174.900 0.016 0.000 1.129 299 G CA -0.315 44.792 45.100 0.012 0.000 0.899 299 G HN 0.313 nan 8.290 nan 0.000 0.448 300 V N 2.130 122.058 119.914 0.023 0.000 2.417 300 V HA 0.670 4.787 4.120 -0.004 0.000 0.291 300 V C 0.191 176.307 176.094 0.037 0.000 1.024 300 V CA -0.629 61.689 62.300 0.030 0.000 0.861 300 V CB 1.449 33.289 31.823 0.028 0.000 0.985 300 V HN 1.007 nan 8.190 nan 0.000 0.436 301 S N 2.597 118.326 115.700 0.048 0.000 2.568 301 S HA 0.893 5.360 4.470 -0.004 0.000 0.293 301 S C -0.499 174.144 174.600 0.071 0.000 1.089 301 S CA -0.599 57.636 58.200 0.057 0.000 0.945 301 S CB 2.219 65.456 63.200 0.060 0.000 1.077 301 S HN 0.954 nan 8.310 nan 0.000 0.485 302 T N 1.248 115.844 114.554 0.070 0.000 2.956 302 T HA 0.680 5.027 4.350 -0.004 0.000 0.312 302 T C -1.466 173.282 174.700 0.079 0.000 1.151 302 T CA -0.685 61.459 62.100 0.074 0.000 1.024 302 T CB 0.790 69.687 68.868 0.048 0.000 1.140 302 T HN 0.735 nan 8.240 nan 0.000 0.473 303 L N 3.032 124.308 121.223 0.089 0.000 2.434 303 L HA 0.693 5.030 4.340 -0.004 0.000 0.260 303 L C -0.857 175.988 176.870 -0.042 0.000 0.983 303 L CA -1.364 53.517 54.840 0.068 0.000 0.820 303 L CB 2.737 44.916 42.059 0.200 0.000 1.361 303 L HN 0.506 nan 8.230 nan 0.000 0.410 304 V N 2.597 122.465 119.914 -0.077 0.000 2.318 304 V HA 0.275 4.392 4.120 -0.004 0.000 0.271 304 V C -2.051 173.909 176.094 -0.223 0.000 1.030 304 V CA -1.634 60.568 62.300 -0.163 0.000 0.844 304 V CB 0.910 32.670 31.823 -0.105 0.000 1.015 304 V HN 0.567 nan 8.190 nan 0.000 0.460 305 P HA 0.038 nan 4.420 nan 0.000 0.264 305 P C 0.910 178.094 177.300 -0.194 0.000 1.173 305 P CA 0.575 63.363 63.100 -0.520 0.000 0.761 305 P CB 0.645 31.702 31.700 -1.071 0.000 0.794 306 G N 1.300 110.080 108.800 -0.034 0.000 3.228 306 G HA2 0.477 4.434 3.960 -0.004 0.000 0.245 306 G HA3 0.477 4.434 3.960 -0.004 0.000 0.245 306 G C 0.554 175.466 174.900 0.019 0.000 1.051 306 G CA 0.417 45.513 45.100 -0.007 0.000 0.809 306 G HN 0.935 nan 8.290 nan 0.000 0.531 307 G N -0.899 107.933 108.800 0.054 0.000 2.728 307 G HA2 0.420 4.378 3.960 -0.004 0.000 0.294 307 G HA3 0.420 4.378 3.960 -0.004 0.000 0.294 307 G C 0.755 175.703 174.900 0.081 0.000 1.342 307 G CA 0.282 45.422 45.100 0.066 0.000 0.866 307 G HN 2.161 nan 8.290 nan 0.000 0.534 308 G N -1.579 107.260 108.800 0.064 0.000 2.593 308 G HA2 0.332 4.290 3.960 -0.004 0.000 0.237 308 G HA3 0.332 4.290 3.960 -0.004 0.000 0.237 308 G C 1.622 176.562 174.900 0.066 0.000 1.312 308 G CA 1.330 46.463 45.100 0.054 0.000 0.896 308 G HN 2.516 nan 8.290 nan 0.000 0.574 309 G N -0.061 108.768 108.800 0.047 0.000 2.807 309 G HA2 0.247 4.205 3.960 -0.004 0.000 0.207 309 G HA3 0.247 4.205 3.960 -0.004 0.000 0.207 309 G C 0.779 175.701 174.900 0.037 0.000 1.151 309 G CA 1.180 46.300 45.100 0.034 0.000 0.800 309 G HN 0.770 nan 8.290 nan 0.000 0.523 310 Q N 1.461 121.315 119.800 0.090 0.000 2.262 310 Q HA 0.265 4.602 4.340 -0.004 0.000 0.272 310 Q C 0.349 176.410 176.000 0.101 0.000 1.076 310 Q CA 0.058 55.934 55.803 0.123 0.000 0.905 310 Q CB 0.403 29.309 28.738 0.281 0.000 1.182 310 Q HN 0.344 nan 8.270 nan 0.000 0.390 311 T N 0.124 114.580 114.554 -0.163 0.000 2.950 311 T HA 0.308 4.656 4.350 -0.004 0.000 0.288 311 T C 0.813 174.918 174.700 -0.993 0.000 1.035 311 T CA -0.779 61.104 62.100 -0.363 0.000 1.028 311 T CB 0.533 69.233 68.868 -0.281 0.000 1.109 311 T HN 0.545 nan 8.240 nan 0.000 0.514 312 F N 0.832 120.026 119.950 -1.260 0.000 2.236 312 F HA 0.036 4.562 4.527 -0.002 0.000 0.302 312 F C 2.192 177.531 175.800 -0.768 0.000 1.073 312 F CA 0.587 57.723 58.000 -1.440 0.000 1.336 312 F CB -0.699 37.921 39.000 -0.633 0.000 1.040 312 F HN 0.440 nan 8.300 nan 0.000 0.507 313 R N 0.679 120.393 120.500 -1.310 0.000 2.285 313 R HA -0.054 4.283 4.340 -0.004 0.000 0.213 313 R C 2.329 178.347 176.300 -0.470 0.000 1.068 313 R CA 0.889 56.491 56.100 -0.829 0.000 1.004 313 R CB -0.629 29.210 30.300 -0.768 0.000 0.873 313 R HN 0.434 nan 8.270 nan 0.000 0.467 314 V N 1.124 120.737 119.914 -0.501 0.000 2.515 314 V HA -0.190 3.928 4.120 -0.004 0.000 0.250 314 V C 1.892 177.876 176.094 -0.183 0.000 1.058 314 V CA 1.388 63.515 62.300 -0.288 0.000 1.064 314 V CB -0.172 31.517 31.823 -0.224 0.000 0.675 314 V HN 0.224 nan 8.190 nan 0.000 0.461 315 L N -0.155 120.939 121.223 -0.216 0.000 2.141 315 L HA -0.048 4.290 4.340 -0.004 0.000 0.209 315 L C 2.071 178.930 176.870 -0.018 0.000 1.094 315 L CA 1.996 56.826 54.840 -0.015 0.000 0.763 315 L CB -0.424 41.698 42.059 0.105 0.000 0.908 315 L HN 0.318 nan 8.230 nan 0.000 0.437 316 I N -0.953 119.572 120.570 -0.075 0.000 2.286 316 I HA -0.245 3.922 4.170 -0.004 0.000 0.245 316 I C 2.436 178.508 176.117 -0.076 0.000 1.104 316 I CA 1.264 62.522 61.300 -0.069 0.000 1.397 316 I CB -0.342 37.603 38.000 -0.091 0.000 1.072 316 I HN 0.351 nan 8.210 nan 0.000 0.417 317 E N 1.388 121.530 120.200 -0.096 0.000 2.058 317 E HA -0.269 4.079 4.350 -0.004 0.000 0.194 317 E C 2.348 178.921 176.600 -0.044 0.000 0.997 317 E CA 1.617 57.971 56.400 -0.075 0.000 0.801 317 E CB -0.061 29.584 29.700 -0.093 0.000 0.746 317 E HN 0.376 nan 8.360 nan 0.000 0.450 318 M N 0.202 119.784 119.600 -0.030 0.000 2.117 318 M HA -0.140 4.338 4.480 -0.004 0.000 0.262 318 M C 2.469 178.773 176.300 0.006 0.000 1.065 318 M CA 1.556 56.854 55.300 -0.003 0.000 1.114 318 M CB -0.182 32.430 32.600 0.020 0.000 1.361 318 M HN 0.252 nan 8.290 nan 0.000 0.408 319 A N 0.002 122.824 122.820 0.004 0.000 1.933 319 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 319 A C 1.776 179.361 177.584 0.000 0.000 1.175 319 A CA 2.259 54.299 52.037 0.006 0.000 0.628 319 A CB -0.834 18.167 19.000 0.001 0.000 0.814 319 A HN 0.477 nan 8.150 nan 0.000 0.444 320 D N -0.848 119.543 120.400 -0.014 0.000 2.178 320 D HA -0.131 4.506 4.640 -0.004 0.000 0.202 320 D C 2.114 178.436 176.300 0.036 0.000 0.974 320 D CA 1.346 55.345 54.000 -0.001 0.000 0.841 320 D CB -0.153 40.635 40.800 -0.020 0.000 0.953 320 D HN 0.603 nan 8.370 nan 0.000 0.478 321 Q N -0.369 119.444 119.800 0.022 0.000 2.046 321 Q HA -0.037 4.300 4.340 -0.004 0.000 0.200 321 Q C 2.251 178.301 176.000 0.085 0.000 0.975 321 Q CA 1.346 57.171 55.803 0.037 0.000 0.836 321 Q CB -0.157 28.581 28.738 0.001 0.000 0.896 321 Q HN 0.315 nan 8.270 nan 0.000 0.428 322 A N 0.830 123.683 122.820 0.054 0.000 1.940 322 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 322 A C 2.029 179.646 177.584 0.055 0.000 1.176 322 A CA 1.165 53.233 52.037 0.053 0.000 0.631 322 A CB -0.594 18.427 19.000 0.034 0.000 0.814 322 A HN 0.354 nan 8.150 nan 0.000 0.446 323 L N -1.644 119.610 121.223 0.052 0.000 2.046 323 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 323 L C 2.281 179.184 176.870 0.055 0.000 1.077 323 L CA 2.333 57.196 54.840 0.038 0.000 0.747 323 L CB -0.883 41.191 42.059 0.025 0.000 0.896 323 L HN 0.534 nan 8.230 nan 0.000 0.432 324 Y N -0.006 120.283 120.300 -0.018 0.000 2.181 324 Y HA -0.322 4.228 4.550 -0.001 0.000 0.288 324 Y C 2.790 178.682 175.900 -0.014 0.000 1.146 324 Y CA 2.268 60.358 58.100 -0.016 0.000 1.164 324 Y CB -0.260 38.192 38.460 -0.013 0.000 0.982 324 Y HN 0.422 nan 8.280 nan 0.000 0.515 325 Q N 0.108 120.002 119.800 0.156 0.000 2.045 325 Q HA -0.282 4.055 4.340 -0.004 0.000 0.206 325 Q C 2.366 178.339 176.000 -0.044 0.000 0.991 325 Q CA 2.049 57.890 55.803 0.063 0.000 0.851 325 Q CB -0.450 28.337 28.738 0.083 0.000 0.911 325 Q HN 0.617 nan 8.270 nan 0.000 0.418 326 A N 0.833 123.633 122.820 -0.034 0.000 1.902 326 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 326 A C 2.005 179.531 177.584 -0.097 0.000 1.181 326 A CA 1.424 53.432 52.037 -0.049 0.000 0.623 326 A CB -0.365 18.618 19.000 -0.029 0.000 0.818 326 A HN 0.204 nan 8.150 nan 0.000 0.443 327 K N -0.100 120.215 120.400 -0.142 0.000 2.209 327 K HA -0.085 4.232 4.320 -0.004 0.000 0.204 327 K C 0.827 177.282 176.600 -0.243 0.000 1.048 327 K CA 1.538 57.709 56.287 -0.195 0.000 0.940 327 K CB -0.419 31.954 32.500 -0.212 0.000 0.729 327 K HN 0.599 nan 8.250 nan 0.000 0.451 328 N N -0.014 118.506 118.700 -0.299 0.000 2.236 328 N HA 0.004 4.742 4.740 -0.004 0.000 0.196 328 N C 0.812 176.237 175.510 -0.142 0.000 1.114 328 N CA 0.005 52.883 53.050 -0.288 0.000 0.859 328 N CB 0.319 38.503 38.487 -0.505 0.000 0.982 328 N HN 0.159 nan 8.380 nan 0.000 0.493 329 N N 0.023 118.661 118.700 -0.102 0.000 2.235 329 N HA 0.084 4.822 4.740 -0.004 0.000 0.209 329 N C 0.402 175.890 175.510 -0.037 0.000 1.122 329 N CA 0.303 53.323 53.050 -0.051 0.000 0.845 329 N CB 0.385 38.853 38.487 -0.031 0.000 1.004 329 N HN 0.254 nan 8.380 nan 0.000 0.499 330 G N 1.409 110.179 108.800 -0.050 0.000 2.205 330 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.180 330 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.180 330 G C 0.087 174.971 174.900 -0.027 0.000 1.004 330 G CA -0.119 44.967 45.100 -0.023 0.000 0.670 330 G HN 0.424 nan 8.290 nan 0.000 0.496 331 R N -1.573 118.889 120.500 -0.064 0.000 3.847 331 R HA -0.245 4.092 4.340 -0.004 0.000 0.489 331 R C 0.674 176.961 176.300 -0.022 0.000 0.241 331 R CA 0.743 56.799 56.100 -0.072 0.000 1.532 331 R CB -1.245 28.977 30.300 -0.131 0.000 1.049 331 R HN 1.351 nan 8.270 nan 0.000 0.543 332 N N 1.144 119.838 118.700 -0.009 0.000 2.701 332 N HA -0.241 4.497 4.740 -0.004 0.000 0.252 332 N C -0.963 174.549 175.510 0.003 0.000 1.002 332 N CA 2.182 55.240 53.050 0.012 0.000 0.758 332 N CB -0.442 38.069 38.487 0.041 0.000 0.937 332 N HN 0.478 nan 8.380 nan 0.000 0.538 333 Q N -2.814 116.980 119.800 -0.009 0.000 2.648 333 Q HA 0.608 4.945 4.340 -0.004 0.000 0.300 333 Q C -1.416 174.578 176.000 -0.010 0.000 0.954 333 Q CA -1.099 54.700 55.803 -0.007 0.000 0.757 333 Q CB 1.011 29.745 28.738 -0.007 0.000 1.482 333 Q HN -0.056 nan 8.270 nan 0.000 0.437 334 V N 0.652 120.563 119.914 -0.004 0.000 2.435 334 V HA 0.723 4.840 4.120 -0.004 0.000 0.290 334 V C 0.284 176.379 176.094 0.002 0.000 1.030 334 V CA 0.046 62.346 62.300 -0.001 0.000 0.881 334 V CB 1.273 33.097 31.823 0.002 0.000 0.983 334 V HN 0.813 nan 8.190 nan 0.000 0.445 335 G N 4.001 112.805 108.800 0.006 0.000 2.417 335 G HA2 0.764 4.722 3.960 -0.004 0.000 0.334 335 G HA3 0.764 4.722 3.960 -0.004 0.000 0.334 335 G C -1.218 173.694 174.900 0.020 0.000 1.150 335 G CA -0.639 44.469 45.100 0.014 0.000 0.923 335 G HN 0.581 nan 8.290 nan 0.000 0.485 336 L N 0.890 122.127 121.223 0.024 0.000 2.408 336 L HA 0.856 5.194 4.340 -0.004 0.000 0.268 336 L C -0.169 176.717 176.870 0.028 0.000 0.986 336 L CA -0.779 54.075 54.840 0.025 0.000 0.820 336 L CB 2.279 44.350 42.059 0.021 0.000 1.303 336 L HN 0.766 nan 8.230 nan 0.000 0.411 337 M N 0.000 119.618 119.600 0.029 0.000 2.572 337 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 337 M CA 0.000 55.318 55.300 0.029 0.000 0.988 337 M CB 0.000 32.618 32.600 0.029 0.000 1.302 337 M HN 0.000 nan 8.290 nan 0.000 0.411