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 1c70_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.314 177.300 0.024 0.000 1.155 201 P CA 0.000 63.122 63.100 0.036 0.000 0.800 201 P CB 0.000 31.720 31.700 0.033 0.000 0.726 202 Q N 0.963 120.780 119.800 0.028 0.000 2.347 202 Q HA 0.543 4.893 4.340 0.015 0.000 0.265 202 Q C -1.153 174.866 176.000 0.032 0.000 1.024 202 Q CA -0.259 55.562 55.803 0.030 0.000 0.731 202 Q CB 1.202 29.962 28.738 0.037 0.000 1.245 202 Q HN 0.454 nan 8.270 nan 0.000 0.472 203 I N 1.785 122.369 120.570 0.022 0.000 2.404 203 I HA 0.308 4.487 4.170 0.015 0.000 0.293 203 I C 0.542 176.671 176.117 0.020 0.000 0.992 203 I CA -0.430 60.884 61.300 0.023 0.000 1.149 203 I CB 2.149 40.152 38.000 0.005 0.000 1.315 203 I HN 0.347 nan 8.210 nan 0.000 0.446 204 T N 5.756 120.337 114.554 0.046 0.000 2.936 204 T HA 0.591 4.950 4.350 0.015 0.000 0.282 204 T C 0.191 174.861 174.700 -0.050 0.000 1.003 204 T CA -0.447 61.671 62.100 0.030 0.000 1.005 204 T CB 0.870 69.850 68.868 0.187 0.000 1.097 204 T HN 0.470 nan 8.240 nan 0.000 0.532 205 L N 2.117 123.176 121.223 -0.273 0.000 3.209 205 L HA 0.329 4.678 4.340 0.015 0.000 0.279 205 L C 0.440 177.083 176.870 -0.380 0.000 1.301 205 L CA -0.397 54.266 54.840 -0.295 0.000 1.004 205 L CB 0.089 41.968 42.059 -0.299 0.000 1.402 205 L HN 0.743 nan 8.230 nan 0.000 0.577 206 W N 0.015 121.307 121.300 -0.013 0.000 2.523 206 W HA 0.078 4.747 4.660 0.015 0.000 0.278 206 W C 1.377 177.889 176.519 -0.012 0.000 1.236 206 W CA 0.134 57.472 57.345 -0.013 0.000 1.306 206 W CB 0.307 29.762 29.460 -0.009 0.000 1.101 206 W HN 0.193 nan 8.180 nan 0.000 0.577 207 Q N 0.208 120.104 119.800 0.160 0.000 2.252 207 Q HA 0.383 4.732 4.340 0.015 0.000 0.256 207 Q C 0.044 176.059 176.000 0.026 0.000 1.020 207 Q CA -1.038 54.816 55.803 0.084 0.000 0.913 207 Q CB 1.263 30.051 28.738 0.083 0.000 1.286 207 Q HN -0.174 nan 8.270 nan 0.000 0.480 208 R N 2.027 122.535 120.500 0.013 0.000 2.491 208 R HA 0.138 4.487 4.340 0.015 0.000 0.283 208 R C -1.981 174.315 176.300 -0.006 0.000 1.072 208 R CA -1.295 54.801 56.100 -0.008 0.000 1.048 208 R CB 0.056 30.351 30.300 -0.008 0.000 0.983 208 R HN 0.338 nan 8.270 nan 0.000 0.450 209 P HA 0.087 nan 4.420 nan 0.000 0.237 209 P C -0.561 176.732 177.300 -0.012 0.000 1.788 209 P CA 0.211 63.302 63.100 -0.015 0.000 1.061 209 P CB 0.044 31.728 31.700 -0.027 0.000 1.967 210 L N 2.554 123.774 121.223 -0.005 0.000 2.399 210 L HA 0.578 4.927 4.340 0.015 0.000 0.266 210 L C 0.850 177.718 176.870 -0.003 0.000 1.114 210 L CA -0.976 53.861 54.840 -0.005 0.000 0.804 210 L CB 1.417 43.475 42.059 -0.002 0.000 1.146 210 L HN 0.081 nan 8.230 nan 0.000 0.451 211 V N -1.800 118.111 119.914 -0.004 0.000 3.130 211 V HA 0.516 4.645 4.120 0.015 0.000 0.310 211 V C -0.209 175.886 176.094 0.002 0.000 1.158 211 V CA -0.766 61.534 62.300 -0.000 0.000 1.029 211 V CB 1.691 33.511 31.823 -0.005 0.000 1.057 211 V HN 0.677 nan 8.190 nan 0.000 0.436 212 T N 4.043 118.602 114.554 0.008 0.000 2.761 212 T HA 0.630 4.989 4.350 0.015 0.000 0.296 212 T C 0.055 174.761 174.700 0.009 0.000 0.934 212 T CA 0.155 62.259 62.100 0.008 0.000 1.091 212 T CB 0.123 68.998 68.868 0.011 0.000 0.896 212 T HN 0.826 nan 8.240 nan 0.000 0.515 213 I N 0.166 120.738 120.570 0.004 0.000 2.822 213 I HA 0.748 4.928 4.170 0.015 0.000 0.312 213 I C -0.299 175.819 176.117 0.003 0.000 1.011 213 I CA -1.194 60.110 61.300 0.005 0.000 1.105 213 I CB 1.719 39.718 38.000 -0.001 0.000 1.291 213 I HN 0.334 nan 8.210 nan 0.000 0.474 214 K N 4.497 124.899 120.400 0.003 0.000 2.545 214 K HA 0.642 4.972 4.320 0.015 0.000 0.252 214 K C -1.962 174.634 176.600 -0.006 0.000 0.948 214 K CA -0.623 55.664 56.287 -0.001 0.000 0.827 214 K CB 2.057 34.559 32.500 0.003 0.000 1.128 214 K HN 0.853 nan 8.250 nan 0.000 0.429 215 I N 2.884 123.445 120.570 -0.015 0.000 2.571 215 I HA 0.377 4.556 4.170 0.015 0.000 0.289 215 I C 0.043 176.142 176.117 -0.030 0.000 1.115 215 I CA 0.101 61.387 61.300 -0.023 0.000 1.045 215 I CB 1.725 39.707 38.000 -0.029 0.000 1.238 215 I HN 0.895 nan 8.210 nan 0.000 0.424 216 G N 4.802 113.584 108.800 -0.030 0.000 2.289 216 G HA2 -0.076 3.893 3.960 0.015 0.000 0.280 216 G HA3 -0.076 3.893 3.960 0.015 0.000 0.280 216 G C 0.979 175.865 174.900 -0.023 0.000 1.089 216 G CA 0.318 45.398 45.100 -0.033 0.000 0.939 216 G HN 1.992 nan 8.290 nan 0.000 0.499 217 G N -1.466 107.324 108.800 -0.016 0.000 2.228 217 G HA2 -0.195 3.774 3.960 0.015 0.000 0.270 217 G HA3 -0.195 3.774 3.960 0.015 0.000 0.270 217 G C 0.501 175.394 174.900 -0.011 0.000 0.976 217 G CA 1.782 46.874 45.100 -0.012 0.000 0.636 217 G HN 2.024 nan 8.290 nan 0.000 0.542 218 Q N -0.042 119.749 119.800 -0.014 0.000 2.306 218 Q HA 0.782 5.131 4.340 0.015 0.000 0.265 218 Q C -0.183 175.810 176.000 -0.011 0.000 1.022 218 Q CA -1.206 54.589 55.803 -0.013 0.000 0.853 218 Q CB 1.860 30.589 28.738 -0.016 0.000 1.327 218 Q HN 0.301 nan 8.270 nan 0.000 0.449 219 L N 2.168 123.386 121.223 -0.008 0.000 2.326 219 L HA 0.481 4.831 4.340 0.015 0.000 0.278 219 L C 0.026 176.891 176.870 -0.008 0.000 1.092 219 L CA -0.350 54.487 54.840 -0.005 0.000 0.810 219 L CB 0.556 42.614 42.059 -0.002 0.000 1.153 219 L HN 0.627 nan 8.230 nan 0.000 0.439 220 K N 2.097 122.492 120.400 -0.008 0.000 2.409 220 K HA 0.595 4.925 4.320 0.015 0.000 0.252 220 K C -1.260 175.336 176.600 -0.007 0.000 1.036 220 K CA -1.091 55.191 56.287 -0.009 0.000 0.871 220 K CB 2.059 34.551 32.500 -0.014 0.000 1.374 220 K HN 0.280 nan 8.250 nan 0.000 0.459 221 E N 0.508 120.704 120.200 -0.007 0.000 2.166 221 E HA 0.528 4.887 4.350 0.015 0.000 0.275 221 E C -1.500 175.095 176.600 -0.009 0.000 0.941 221 E CA -0.356 56.040 56.400 -0.006 0.000 0.784 221 E CB 1.901 31.599 29.700 -0.005 0.000 1.115 221 E HN 0.617 nan 8.360 nan 0.000 0.399 222 A N 3.469 126.284 122.820 -0.009 0.000 2.414 222 A HA 0.484 4.813 4.320 0.015 0.000 0.306 222 A C -1.199 176.377 177.584 -0.013 0.000 1.054 222 A CA -0.771 51.259 52.037 -0.012 0.000 0.724 222 A CB 1.031 20.023 19.000 -0.012 0.000 1.267 222 A HN 0.616 nan 8.150 nan 0.000 0.418 223 L N 2.674 123.887 121.223 -0.016 0.000 2.367 223 L HA 0.252 4.602 4.340 0.015 0.000 0.275 223 L C -1.061 175.796 176.870 -0.022 0.000 1.129 223 L CA -0.448 54.381 54.840 -0.019 0.000 0.839 223 L CB 0.570 42.617 42.059 -0.020 0.000 1.133 223 L HN 0.583 nan 8.230 nan 0.000 0.453 224 L N 5.471 126.678 121.223 -0.025 0.000 2.315 224 L HA 0.292 4.641 4.340 0.015 0.000 0.283 224 L C -0.073 176.777 176.870 -0.032 0.000 1.089 224 L CA 0.246 55.069 54.840 -0.029 0.000 0.833 224 L CB 0.481 42.520 42.059 -0.033 0.000 1.170 224 L HN 0.492 nan 8.230 nan 0.000 0.442 225 D N 1.172 121.554 120.400 -0.030 0.000 2.421 225 D HA 0.166 4.815 4.640 0.015 0.000 0.254 225 D C 1.045 177.327 176.300 -0.030 0.000 1.238 225 D CA -0.174 53.807 54.000 -0.033 0.000 0.919 225 D CB 1.299 42.080 40.800 -0.031 0.000 1.152 225 D HN 0.609 nan 8.370 nan 0.000 0.552 226 T N -0.170 114.364 114.554 -0.033 0.000 3.035 226 T HA 0.055 4.414 4.350 0.015 0.000 0.268 226 T C 1.594 176.278 174.700 -0.028 0.000 1.109 226 T CA 0.675 62.758 62.100 -0.028 0.000 1.119 226 T CB 0.126 68.977 68.868 -0.029 0.000 0.900 226 T HN 0.317 nan 8.240 nan 0.000 0.503 227 G N 0.458 109.237 108.800 -0.034 0.000 3.189 227 G HA2 0.534 4.504 3.960 0.015 0.000 0.225 227 G HA3 0.534 4.504 3.960 0.015 0.000 0.225 227 G C 0.363 175.243 174.900 -0.033 0.000 1.159 227 G CA -0.032 45.047 45.100 -0.035 0.000 0.763 227 G HN 0.767 nan 8.290 nan 0.000 0.549 228 A N 0.529 123.332 122.820 -0.029 0.000 2.258 228 A HA 0.493 4.823 4.320 0.015 0.000 0.316 228 A C 0.817 178.391 177.584 -0.017 0.000 1.279 228 A CA -0.491 51.530 52.037 -0.026 0.000 0.876 228 A CB 0.694 19.679 19.000 -0.025 0.000 1.170 228 A HN 0.086 nan 8.150 nan 0.000 0.520 229 D N 1.197 121.589 120.400 -0.013 0.000 2.149 229 D HA -0.090 4.559 4.640 0.015 0.000 0.198 229 D C -0.028 176.274 176.300 0.003 0.000 0.990 229 D CA 1.574 55.572 54.000 -0.003 0.000 0.839 229 D CB 0.312 41.113 40.800 0.002 0.000 0.948 229 D HN 0.643 nan 8.370 nan 0.000 0.460 230 D N -0.469 119.933 120.400 0.003 0.000 2.477 230 D HA 0.228 4.878 4.640 0.015 0.000 0.234 230 D C -0.356 175.947 176.300 0.006 0.000 1.048 230 D CA -0.359 53.647 54.000 0.010 0.000 0.959 230 D CB 1.736 42.547 40.800 0.018 0.000 1.408 230 D HN -0.259 nan 8.370 nan 0.000 0.496 231 T N 0.526 115.086 114.554 0.011 0.000 2.817 231 T HA 0.400 4.759 4.350 0.015 0.000 0.293 231 T C -0.044 174.663 174.700 0.012 0.000 0.964 231 T CA -0.396 61.709 62.100 0.008 0.000 1.085 231 T CB 0.923 69.798 68.868 0.011 0.000 0.921 231 T HN 0.040 nan 8.240 nan 0.000 0.502 232 V N 5.273 125.189 119.914 0.004 0.000 2.409 232 V HA 0.363 4.493 4.120 0.015 0.000 0.290 232 V C -0.675 175.416 176.094 -0.004 0.000 1.017 232 V CA -0.930 61.372 62.300 0.004 0.000 0.841 232 V CB 1.325 33.146 31.823 -0.003 0.000 1.003 232 V HN 0.584 nan 8.190 nan 0.000 0.426 233 L N 3.673 124.893 121.223 -0.005 0.000 2.387 233 L HA 0.559 4.908 4.340 0.015 0.000 0.266 233 L C 0.860 177.716 176.870 -0.022 0.000 1.059 233 L CA -0.367 54.463 54.840 -0.017 0.000 0.801 233 L CB 0.895 42.940 42.059 -0.025 0.000 1.223 233 L HN 0.615 nan 8.230 nan 0.000 0.456 234 E N 0.233 120.418 120.200 -0.026 0.000 2.409 234 E HA -0.018 4.341 4.350 0.015 0.000 0.257 234 E C -0.365 176.213 176.600 -0.037 0.000 1.150 234 E CA -0.578 55.805 56.400 -0.028 0.000 0.942 234 E CB 0.325 30.009 29.700 -0.026 0.000 0.979 234 E HN 0.295 nan 8.360 nan 0.000 0.447 235 E N 1.873 122.051 120.200 -0.037 0.000 2.603 235 E HA -0.040 4.319 4.350 0.015 0.000 0.242 235 E C -0.429 176.141 176.600 -0.049 0.000 1.083 235 E CA 0.531 56.904 56.400 -0.045 0.000 0.950 235 E CB -0.447 29.229 29.700 -0.040 0.000 0.952 235 E HN 0.493 nan 8.360 nan 0.000 0.498 236 M N 1.361 120.922 119.600 -0.065 0.000 2.779 236 M HA 0.632 5.121 4.480 0.015 0.000 0.277 236 M C -0.961 175.277 176.300 -0.104 0.000 1.284 236 M CA -0.918 54.337 55.300 -0.075 0.000 0.801 236 M CB 1.812 34.363 32.600 -0.081 0.000 1.712 236 M HN 0.056 nan 8.290 nan 0.000 0.453 237 S N 1.115 116.749 115.700 -0.111 0.000 2.472 237 S HA 0.831 5.310 4.470 0.015 0.000 0.303 237 S C -0.857 173.609 174.600 -0.222 0.000 1.099 237 S CA -0.785 57.335 58.200 -0.133 0.000 1.077 237 S CB 1.299 64.463 63.200 -0.061 0.000 1.031 237 S HN 0.556 nan 8.310 nan 0.000 0.487 238 L N 3.106 124.093 121.223 -0.394 0.000 2.371 238 L HA 0.562 4.911 4.340 0.015 0.000 0.262 238 L C -2.188 174.496 176.870 -0.311 0.000 1.006 238 L CA -2.378 52.167 54.840 -0.490 0.000 0.818 238 L CB 2.262 43.761 42.059 -0.934 0.000 1.354 238 L HN 0.436 nan 8.230 nan 0.000 0.415 239 P HA 0.195 nan 4.420 nan 0.000 0.268 239 P C 0.157 177.572 177.300 0.190 0.000 1.208 239 P CA 0.492 63.613 63.100 0.034 0.000 0.777 239 P CB 0.714 32.427 31.700 0.022 0.000 0.875 240 G N 1.892 110.809 108.800 0.195 0.000 2.693 240 G HA2 -0.175 3.794 3.960 0.015 0.000 0.226 240 G HA3 -0.175 3.794 3.960 0.015 0.000 0.226 240 G C -0.638 174.438 174.900 0.293 0.000 1.354 240 G CA -0.678 44.549 45.100 0.212 0.000 0.873 240 G HN 0.758 nan 8.290 nan 0.000 0.562 241 R N -0.047 120.559 120.500 0.178 0.000 2.500 241 R HA 0.534 4.883 4.340 0.015 0.000 0.275 241 R C 0.528 176.831 176.300 0.005 0.000 1.051 241 R CA 0.002 56.148 56.100 0.077 0.000 1.088 241 R CB 1.046 31.326 30.300 -0.034 0.000 1.063 241 R HN 0.738 nan 8.270 nan 0.000 0.511 242 W N 0.891 121.998 121.300 -0.322 0.000 2.804 242 W HA 0.624 5.287 4.660 0.005 0.000 0.352 242 W C -0.659 175.705 176.519 -0.260 0.000 1.153 242 W CA -0.851 56.179 57.345 -0.525 0.000 1.119 242 W CB 0.602 29.590 29.460 -0.788 0.000 1.448 242 W HN 0.276 nan 8.180 nan 0.000 0.600 243 K N 1.610 122.085 120.400 0.126 0.000 2.444 243 K HA 0.482 4.811 4.320 0.015 0.000 0.252 243 K C -2.854 173.889 176.600 0.239 0.000 0.993 243 K CA -2.137 54.173 56.287 0.038 0.000 0.847 243 K CB 2.351 34.850 32.500 -0.002 0.000 1.340 243 K HN 0.147 nan 8.250 nan 0.000 0.446 244 P HA 0.307 nan 4.420 nan 0.000 0.285 244 P C -1.316 176.051 177.300 0.113 0.000 1.259 244 P CA -0.369 62.847 63.100 0.193 0.000 0.794 244 P CB 1.205 32.985 31.700 0.134 0.000 0.940 245 K N 2.821 123.284 120.400 0.105 0.000 2.525 245 K HA 0.591 4.920 4.320 0.015 0.000 0.254 245 K C -1.446 175.209 176.600 0.090 0.000 0.934 245 K CA -0.653 55.683 56.287 0.082 0.000 0.802 245 K CB 1.519 34.062 32.500 0.072 0.000 1.295 245 K HN 0.274 nan 8.250 nan 0.000 0.433 246 M N 6.046 125.710 119.600 0.107 0.000 2.149 246 M HA 0.538 5.028 4.480 0.015 0.000 0.342 246 M C -1.266 175.185 176.300 0.251 0.000 1.068 246 M CA -0.851 54.548 55.300 0.165 0.000 0.991 246 M CB 0.795 33.459 32.600 0.107 0.000 1.596 246 M HN 0.578 nan 8.290 nan 0.000 0.439 247 I N 1.563 122.269 120.570 0.226 0.000 2.530 247 I HA 1.012 5.192 4.170 0.015 0.000 0.297 247 I C 0.030 176.119 176.117 -0.047 0.000 1.011 247 I CA -0.839 60.536 61.300 0.126 0.000 1.107 247 I CB 1.948 39.967 38.000 0.032 0.000 1.285 247 I HN 0.662 nan 8.210 nan 0.000 0.436 248 G N 2.206 110.730 108.800 -0.460 0.000 2.511 248 G HA2 0.830 4.799 3.960 0.015 0.000 0.318 248 G HA3 0.830 4.799 3.960 0.015 0.000 0.318 248 G C -0.610 173.984 174.900 -0.509 0.000 1.210 248 G CA -0.472 43.996 45.100 -1.052 0.000 0.969 248 G HN 1.096 nan 8.290 nan 0.000 0.484 249 G N -0.887 107.658 108.800 -0.424 0.000 2.726 249 G HA2 0.426 4.395 3.960 0.015 0.000 0.198 249 G HA3 0.426 4.395 3.960 0.015 0.000 0.198 249 G C -1.325 173.462 174.900 -0.187 0.000 1.195 249 G CA -0.652 44.307 45.100 -0.235 0.000 0.951 249 G HN 0.616 nan 8.290 nan 0.000 0.532 250 I N 1.801 122.299 120.570 -0.120 0.000 2.588 250 I HA 0.436 4.615 4.170 0.015 0.000 0.283 250 I C 1.450 177.521 176.117 -0.077 0.000 1.119 250 I CA 1.677 62.927 61.300 -0.083 0.000 1.419 250 I CB 1.011 38.975 38.000 -0.061 0.000 1.394 250 I HN 1.528 nan 8.210 nan 0.000 0.562 251 G N 3.593 112.360 108.800 -0.055 0.000 2.143 251 G HA2 0.096 4.065 3.960 0.015 0.000 0.249 251 G HA3 0.096 4.065 3.960 0.015 0.000 0.249 251 G C 0.675 175.558 174.900 -0.028 0.000 0.981 251 G CA 0.130 45.210 45.100 -0.033 0.000 0.665 251 G HN 1.684 nan 8.290 nan 0.000 0.528 252 G N -1.662 107.097 108.800 -0.069 0.000 2.500 252 G HA2 0.246 4.215 3.960 0.015 0.000 0.209 252 G HA3 0.246 4.215 3.960 0.015 0.000 0.209 252 G C -0.241 174.556 174.900 -0.172 0.000 1.283 252 G CA -0.216 44.865 45.100 -0.031 0.000 0.960 252 G HN 1.129 nan 8.290 nan 0.000 0.528 253 F N 0.605 120.555 119.950 -0.000 0.000 2.440 253 F HA 0.808 5.343 4.527 0.012 0.000 0.328 253 F C 1.123 176.923 175.800 0.001 0.000 1.070 253 F CA -0.002 57.999 58.000 0.001 0.000 1.011 253 F CB 1.662 40.664 39.000 0.003 0.000 1.226 253 F HN 0.662 nan 8.300 nan 0.000 0.491 254 I N -0.551 120.134 120.570 0.192 0.000 3.095 254 I HA 0.631 4.810 4.170 0.015 0.000 0.310 254 I C -1.411 174.772 176.117 0.110 0.000 1.196 254 I CA -1.450 59.916 61.300 0.111 0.000 0.985 254 I CB 2.217 40.245 38.000 0.047 0.000 1.250 254 I HN 0.404 nan 8.210 nan 0.000 0.446 255 K N 3.213 123.655 120.400 0.070 0.000 2.206 255 K HA 0.791 5.120 4.320 0.015 0.000 0.264 255 K C -1.190 175.422 176.600 0.020 0.000 0.967 255 K CA -0.435 55.888 56.287 0.059 0.000 0.844 255 K CB 1.808 34.343 32.500 0.060 0.000 1.099 255 K HN 0.754 nan 8.250 nan 0.000 0.441 256 V N 0.248 120.171 119.914 0.014 0.000 3.040 256 V HA 0.619 4.749 4.120 0.015 0.000 0.312 256 V C -0.573 175.476 176.094 -0.074 0.000 1.115 256 V CA -1.312 60.967 62.300 -0.036 0.000 0.998 256 V CB 1.721 33.541 31.823 -0.005 0.000 1.042 256 V HN 0.766 nan 8.190 nan 0.000 0.433 257 R N 1.791 122.167 120.500 -0.207 0.000 2.216 257 R HA 0.346 4.695 4.340 0.015 0.000 0.332 257 R C -0.255 175.972 176.300 -0.121 0.000 1.056 257 R CA -0.251 55.643 56.100 -0.344 0.000 0.901 257 R CB 1.042 30.845 30.300 -0.830 0.000 1.039 257 R HN 0.871 nan 8.270 nan 0.000 0.456 258 Q N 3.658 123.447 119.800 -0.019 0.000 2.323 258 Q HA 0.113 4.462 4.340 0.015 0.000 0.257 258 Q C -1.296 174.655 176.000 -0.082 0.000 1.022 258 Q CA -0.129 55.680 55.803 0.009 0.000 0.919 258 Q CB 0.466 29.233 28.738 0.048 0.000 1.220 258 Q HN 0.453 nan 8.270 nan 0.000 0.427 259 Y N 2.184 122.535 120.300 0.085 0.000 2.387 259 Y HA 0.379 4.937 4.550 0.013 0.000 0.330 259 Y C -0.116 175.820 175.900 0.061 0.000 1.133 259 Y CA -0.535 57.617 58.100 0.086 0.000 1.152 259 Y CB 1.502 39.997 38.460 0.059 0.000 1.215 259 Y HN 0.609 nan 8.280 nan 0.000 0.466 260 D N 0.515 121.039 120.400 0.207 0.000 2.419 260 D HA 0.182 4.831 4.640 0.015 0.000 0.234 260 D C -0.803 175.564 176.300 0.111 0.000 1.014 260 D CA -0.663 53.412 54.000 0.125 0.000 0.919 260 D CB 1.612 42.462 40.800 0.082 0.000 1.366 260 D HN 0.519 nan 8.370 nan 0.000 0.490 261 Q N 0.282 120.128 119.800 0.076 0.000 2.439 261 Q HA -0.171 4.178 4.340 0.015 0.000 0.325 261 Q C -0.898 175.135 176.000 0.054 0.000 1.372 261 Q CA 0.418 56.255 55.803 0.057 0.000 0.909 261 Q CB -0.594 28.175 28.738 0.050 0.000 1.167 261 Q HN 0.333 nan 8.270 nan 0.000 0.418 262 I N 1.394 121.995 120.570 0.052 0.000 2.359 262 I HA 0.294 4.474 4.170 0.015 0.000 0.294 262 I C 0.466 176.596 176.117 0.021 0.000 0.987 262 I CA -0.622 60.697 61.300 0.032 0.000 1.225 262 I CB 1.345 39.361 38.000 0.027 0.000 1.366 262 I HN 0.266 nan 8.210 nan 0.000 0.466 263 L N 7.668 128.898 121.223 0.012 0.000 2.326 263 L HA 0.585 4.934 4.340 0.015 0.000 0.278 263 L C -0.532 176.341 176.870 0.005 0.000 1.092 263 L CA -0.088 54.759 54.840 0.011 0.000 0.810 263 L CB 1.155 43.220 42.059 0.010 0.000 1.153 263 L HN 0.612 nan 8.230 nan 0.000 0.439 264 I N 3.531 124.108 120.570 0.011 0.000 2.680 264 I HA 0.343 4.522 4.170 0.015 0.000 0.291 264 I C -1.284 174.845 176.117 0.019 0.000 1.244 264 I CA -0.389 60.916 61.300 0.009 0.000 1.042 264 I CB 1.760 39.763 38.000 0.005 0.000 1.277 264 I HN 0.631 nan 8.210 nan 0.000 0.423 265 E N 7.027 127.240 120.200 0.021 0.000 2.191 265 E HA 0.506 4.866 4.350 0.015 0.000 0.278 265 E C -1.294 175.330 176.600 0.040 0.000 0.972 265 E CA -0.772 55.651 56.400 0.038 0.000 0.804 265 E CB 2.681 32.402 29.700 0.035 0.000 1.110 265 E HN 0.427 nan 8.360 nan 0.000 0.394 266 I N 1.648 122.252 120.570 0.058 0.000 2.418 266 I HA 0.120 4.300 4.170 0.015 0.000 0.287 266 I C -0.136 176.033 176.117 0.086 0.000 1.008 266 I CA -0.363 60.958 61.300 0.035 0.000 1.104 266 I CB 1.349 39.345 38.000 -0.007 0.000 1.264 266 I HN 0.701 nan 8.210 nan 0.000 0.438 267 C N 5.418 124.769 119.300 0.085 0.000 4.165 267 C HA -0.136 4.333 4.460 0.015 0.000 0.299 267 C C 1.628 176.761 174.990 0.239 0.000 1.445 267 C CA 0.679 59.785 59.018 0.147 0.000 2.029 267 C CB -2.609 25.210 27.740 0.133 0.000 1.288 267 C HN 1.392 nan 8.230 nan 0.000 0.752 268 G N -0.716 108.163 108.800 0.132 0.000 2.155 268 G HA2 -0.266 3.704 3.960 0.015 0.000 0.257 268 G HA3 -0.266 3.704 3.960 0.015 0.000 0.257 268 G C -0.129 174.781 174.900 0.016 0.000 0.983 268 G CA 0.632 45.765 45.100 0.054 0.000 0.676 268 G HN 0.929 nan 8.290 nan 0.000 0.528 269 H N 0.642 119.713 119.070 0.003 0.000 2.556 269 H HA 0.326 4.892 4.556 0.015 0.000 0.310 269 H C 0.292 175.621 175.328 0.003 0.000 1.057 269 H CA -0.550 55.500 56.048 0.003 0.000 1.264 269 H CB 0.969 30.733 29.762 0.004 0.000 1.404 269 H HN 0.205 nan 8.280 nan 0.000 0.462 270 K N 1.953 122.406 120.400 0.088 0.000 2.298 270 K HA 0.513 4.842 4.320 0.015 0.000 0.280 270 K C -0.404 176.230 176.600 0.056 0.000 1.032 270 K CA -0.398 55.923 56.287 0.056 0.000 0.958 270 K CB 1.138 33.656 32.500 0.030 0.000 0.978 270 K HN 0.584 nan 8.250 nan 0.000 0.472 271 A N 3.534 126.380 122.820 0.042 0.000 2.414 271 A HA 0.642 4.972 4.320 0.015 0.000 0.306 271 A C -0.922 176.679 177.584 0.027 0.000 1.054 271 A CA -0.820 51.238 52.037 0.035 0.000 0.724 271 A CB 0.785 19.804 19.000 0.030 0.000 1.267 271 A HN 0.684 nan 8.150 nan 0.000 0.418 272 I N 1.831 122.417 120.570 0.026 0.000 2.418 272 I HA 0.684 4.864 4.170 0.015 0.000 0.287 272 I C 0.624 176.758 176.117 0.029 0.000 1.008 272 I CA -0.070 61.245 61.300 0.026 0.000 1.104 272 I CB 2.030 40.045 38.000 0.025 0.000 1.264 272 I HN 0.909 nan 8.210 nan 0.000 0.438 273 G N 3.267 112.087 108.800 0.033 0.000 2.494 273 G HA2 0.344 4.313 3.960 0.015 0.000 0.308 273 G HA3 0.344 4.313 3.960 0.015 0.000 0.308 273 G C -1.327 173.603 174.900 0.050 0.000 1.263 273 G CA -0.456 44.667 45.100 0.038 0.000 0.840 273 G HN 0.295 nan 8.290 nan 0.000 0.479 274 T N 1.019 115.604 114.554 0.052 0.000 2.749 274 T HA 0.511 4.870 4.350 0.015 0.000 0.295 274 T C 0.160 174.902 174.700 0.069 0.000 0.936 274 T CA -0.059 62.083 62.100 0.069 0.000 1.060 274 T CB 0.751 69.655 68.868 0.059 0.000 0.904 274 T HN 1.345 nan 8.240 nan 0.000 0.500 275 V N 2.849 122.820 119.914 0.096 0.000 2.487 275 V HA 0.667 4.796 4.120 0.015 0.000 0.298 275 V C -0.498 175.673 176.094 0.128 0.000 1.028 275 V CA -1.208 61.141 62.300 0.082 0.000 0.860 275 V CB 1.118 32.972 31.823 0.051 0.000 0.991 275 V HN 0.726 nan 8.190 nan 0.000 0.427 276 L N 4.513 125.789 121.223 0.088 0.000 2.357 276 L HA 0.758 5.107 4.340 0.015 0.000 0.273 276 L C -0.388 176.526 176.870 0.072 0.000 1.080 276 L CA -0.794 54.099 54.840 0.088 0.000 0.803 276 L CB 1.768 43.856 42.059 0.049 0.000 1.174 276 L HN 0.504 nan 8.230 nan 0.000 0.443 277 V N 1.288 121.245 119.914 0.071 0.000 2.540 277 V HA 0.925 5.055 4.120 0.015 0.000 0.302 277 V C 0.328 176.403 176.094 -0.032 0.000 1.035 277 V CA -0.220 62.093 62.300 0.021 0.000 0.873 277 V CB 1.446 33.297 31.823 0.045 0.000 0.992 277 V HN 1.007 nan 8.190 nan 0.000 0.428 278 G N 4.520 113.298 108.800 -0.037 0.000 2.490 278 G HA2 0.584 4.553 3.960 0.015 0.000 0.308 278 G HA3 0.584 4.553 3.960 0.015 0.000 0.308 278 G C -3.228 171.652 174.900 -0.034 0.000 1.286 278 G CA -0.591 44.481 45.100 -0.045 0.000 0.825 278 G HN 0.446 nan 8.290 nan 0.000 0.479 279 P HA 0.321 nan 4.420 nan 0.000 0.226 279 P C -0.612 176.677 177.300 -0.018 0.000 1.832 279 P CA 0.070 63.157 63.100 -0.022 0.000 1.092 279 P CB 0.813 32.502 31.700 -0.018 0.000 1.873 280 T N 2.600 117.143 114.554 -0.020 0.000 2.887 280 T HA 0.503 4.862 4.350 0.015 0.000 0.288 280 T C -1.663 173.026 174.700 -0.018 0.000 1.021 280 T CA -2.265 59.824 62.100 -0.019 0.000 1.000 280 T CB 1.591 70.447 68.868 -0.019 0.000 1.034 280 T HN 0.033 nan 8.240 nan 0.000 0.467 281 P HA 0.174 nan 4.420 nan 0.000 0.222 281 P C 0.254 177.545 177.300 -0.015 0.000 1.157 281 P CA 0.319 63.410 63.100 -0.015 0.000 0.816 281 P CB 0.404 32.095 31.700 -0.014 0.000 0.813 282 V N 1.082 120.986 119.914 -0.017 0.000 2.735 282 V HA 0.380 4.509 4.120 0.015 0.000 0.310 282 V C -0.806 175.277 176.094 -0.017 0.000 1.061 282 V CA -1.194 61.096 62.300 -0.016 0.000 0.913 282 V CB 1.913 33.726 31.823 -0.016 0.000 1.005 282 V HN -0.049 nan 8.190 nan 0.000 0.428 283 N N 5.804 124.494 118.700 -0.016 0.000 2.530 283 N HA 0.437 5.186 4.740 0.015 0.000 0.273 283 N C -0.840 174.660 175.510 -0.016 0.000 1.173 283 N CA 0.042 53.083 53.050 -0.016 0.000 0.967 283 N CB 1.663 40.141 38.487 -0.016 0.000 1.109 283 N HN 0.563 nan 8.380 nan 0.000 0.453 284 I N 2.535 123.096 120.570 -0.015 0.000 2.436 284 I HA 0.324 4.503 4.170 0.015 0.000 0.289 284 I C -0.352 175.757 176.117 -0.013 0.000 1.010 284 I CA -0.730 60.560 61.300 -0.016 0.000 1.098 284 I CB 1.734 39.723 38.000 -0.018 0.000 1.266 284 I HN 0.189 nan 8.210 nan 0.000 0.434 285 I N 5.185 125.746 120.570 -0.015 0.000 2.330 285 I HA 0.449 4.628 4.170 0.015 0.000 0.289 285 I C 0.695 176.803 176.117 -0.015 0.000 1.001 285 I CA -0.047 61.245 61.300 -0.013 0.000 1.193 285 I CB 0.875 38.865 38.000 -0.017 0.000 1.345 285 I HN 0.640 nan 8.210 nan 0.000 0.461 286 G N 5.471 114.265 108.800 -0.010 0.000 2.705 286 G HA2 0.427 4.396 3.960 0.015 0.000 0.299 286 G HA3 0.427 4.396 3.960 0.015 0.000 0.299 286 G C 0.816 175.711 174.900 -0.008 0.000 1.315 286 G CA -0.538 44.556 45.100 -0.010 0.000 1.045 286 G HN 0.551 nan 8.290 nan 0.000 0.517 287 R N 0.122 120.618 120.500 -0.007 0.000 2.127 287 R HA -0.146 4.203 4.340 0.015 0.000 0.238 287 R C 2.386 178.686 176.300 -0.000 0.000 1.134 287 R CA 1.538 57.635 56.100 -0.005 0.000 0.975 287 R CB -0.189 30.109 30.300 -0.003 0.000 0.865 287 R HN 0.717 nan 8.270 nan 0.000 0.447 288 N N 1.194 119.896 118.700 0.004 0.000 2.223 288 N HA -0.187 4.562 4.740 0.015 0.000 0.185 288 N C 1.541 177.056 175.510 0.009 0.000 1.016 288 N CA 1.423 54.479 53.050 0.009 0.000 0.863 288 N CB -0.215 38.281 38.487 0.015 0.000 0.983 288 N HN 0.291 nan 8.380 nan 0.000 0.429 289 L N -0.122 121.104 121.223 0.005 0.000 2.556 289 L HA 0.232 4.581 4.340 0.015 0.000 0.226 289 L C 2.252 179.118 176.870 -0.007 0.000 1.089 289 L CA -0.043 54.799 54.840 0.003 0.000 0.864 289 L CB -0.010 42.051 42.059 0.005 0.000 1.067 289 L HN 0.006 nan 8.230 nan 0.000 0.477 290 L N -0.143 121.073 121.223 -0.013 0.000 2.156 290 L HA -0.128 4.221 4.340 0.015 0.000 0.208 290 L C 2.755 179.614 176.870 -0.017 0.000 1.095 290 L CA 1.670 56.496 54.840 -0.024 0.000 0.770 290 L CB -0.853 41.192 42.059 -0.024 0.000 0.914 290 L HN 0.390 nan 8.230 nan 0.000 0.439 291 T N -3.559 110.991 114.554 -0.006 0.000 2.915 291 T HA -0.187 4.172 4.350 0.015 0.000 0.269 291 T C 1.767 176.469 174.700 0.004 0.000 1.071 291 T CA 0.833 62.933 62.100 -0.000 0.000 1.132 291 T CB -0.182 68.689 68.868 0.004 0.000 0.878 291 T HN 0.356 nan 8.240 nan 0.000 0.479 292 Q N 0.940 120.744 119.800 0.006 0.000 2.079 292 Q HA 0.049 4.399 4.340 0.015 0.000 0.200 292 Q C 2.399 178.412 176.000 0.021 0.000 0.974 292 Q CA 1.559 57.371 55.803 0.016 0.000 0.840 292 Q CB -0.394 28.356 28.738 0.019 0.000 0.898 292 Q HN 0.846 nan 8.270 nan 0.000 0.430 293 I N -3.508 117.064 120.570 0.003 0.000 3.684 293 I HA 0.294 4.473 4.170 0.015 0.000 0.304 293 I C 0.746 176.854 176.117 -0.015 0.000 1.278 293 I CA 0.542 61.839 61.300 -0.006 0.000 1.272 293 I CB -0.267 37.668 38.000 -0.109 0.000 1.029 293 I HN 0.142 nan 8.210 nan 0.000 0.458 294 G N 1.633 110.430 108.800 -0.005 0.000 2.289 294 G HA2 -0.282 3.687 3.960 0.015 0.000 0.280 294 G HA3 -0.282 3.687 3.960 0.015 0.000 0.280 294 G C 0.010 174.902 174.900 -0.015 0.000 1.089 294 G CA 0.047 45.147 45.100 -0.000 0.000 0.939 294 G HN 0.577 nan 8.290 nan 0.000 0.499 295 C N 1.758 121.042 119.300 -0.026 0.000 2.369 295 C HA 0.872 5.341 4.460 0.015 0.000 0.358 295 C C 1.098 176.082 174.990 -0.011 0.000 1.274 295 C CA 0.595 59.595 59.018 -0.029 0.000 1.935 295 C CB -0.146 27.568 27.740 -0.044 0.000 2.431 295 C HN 1.005 nan 8.230 nan 0.000 0.545 296 T N 4.554 119.106 114.554 -0.002 0.000 2.924 296 T HA 0.585 4.944 4.350 0.015 0.000 0.291 296 T C -0.769 173.945 174.700 0.024 0.000 1.045 296 T CA -0.784 61.323 62.100 0.012 0.000 1.015 296 T CB 1.096 69.972 68.868 0.013 0.000 1.103 296 T HN 0.585 nan 8.240 nan 0.000 0.496 297 L N 2.355 123.606 121.223 0.047 0.000 2.275 297 L HA 0.464 4.813 4.340 0.015 0.000 0.288 297 L C 0.119 177.073 176.870 0.139 0.000 1.046 297 L CA -0.737 54.152 54.840 0.081 0.000 0.805 297 L CB 0.791 42.905 42.059 0.093 0.000 1.193 297 L HN 0.676 nan 8.230 nan 0.000 0.426 298 N N 4.681 123.473 118.700 0.152 0.000 2.321 298 N HA 0.673 5.422 4.740 0.015 0.000 0.299 298 N C -1.084 174.600 175.510 0.289 0.000 1.048 298 N CA -0.280 52.860 53.050 0.149 0.000 0.836 298 N CB 2.633 41.161 38.487 0.069 0.000 1.269 298 N HN 0.414 nan 8.380 nan 0.000 0.486 299 F N 0.000 119.942 119.950 -0.013 0.000 2.286 299 F HA 0.000 4.536 4.527 0.016 0.000 0.279 299 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 299 F CB 0.000 38.988 39.000 -0.021 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574