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 1i3o_1_E DATA FIRST_RESID 127 DATA SEQUENCE FALDRPSETH ADYLLRTGQV VDISDTIYPR NPAMYSEEAR LKSFQNWPDY DATA SEQUENCE AHLTPRELAS AGLYYTGIGD QVQCFACGGK LKNWEPGDRA WSEHRRHFPN DATA SEQUENCE CFFVLGRNLN I 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 127 F HA 0.000 nan 4.527 nan 0.000 0.279 127 F C 0.000 175.766 175.800 -0.056 0.000 0.967 127 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 127 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 128 A N 1.531 124.499 122.820 0.247 0.000 2.054 128 A HA -0.153 4.167 4.320 -0.001 0.000 0.223 128 A C 1.819 179.408 177.584 0.008 0.000 1.169 128 A CA 2.357 54.471 52.037 0.128 0.000 0.655 128 A CB -1.043 18.006 19.000 0.082 0.000 0.812 128 A HN 0.484 nan 8.150 nan 0.000 0.462 129 L N -1.450 119.760 121.223 -0.021 0.000 2.145 129 L HA -0.068 4.272 4.340 -0.001 0.000 0.201 129 L C 2.128 178.944 176.870 -0.092 0.000 1.075 129 L CA 1.358 56.171 54.840 -0.044 0.000 0.773 129 L CB -0.791 41.250 42.059 -0.030 0.000 0.936 129 L HN 0.298 nan 8.230 nan 0.000 0.451 130 D N 0.694 121.008 120.400 -0.143 0.000 2.077 130 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 130 D C 0.915 177.056 176.300 -0.265 0.000 0.986 130 D CA 1.017 54.898 54.000 -0.197 0.000 0.829 130 D CB -0.034 40.625 40.800 -0.235 0.000 0.983 130 D HN 0.254 nan 8.370 nan 0.000 0.453 131 R N 0.354 120.583 120.500 -0.450 0.000 2.860 131 R HA 0.298 4.637 4.340 -0.001 0.000 0.282 131 R C -2.478 173.656 176.300 -0.276 0.000 1.408 131 R CA -1.385 54.454 56.100 -0.435 0.000 1.636 131 R CB 0.954 30.833 30.300 -0.702 0.000 1.187 131 R HN 0.043 nan 8.270 nan 0.000 0.611 132 P HA -0.133 nan 4.420 nan 0.000 0.215 132 P C 0.968 178.278 177.300 0.017 0.000 1.157 132 P CA 1.343 64.426 63.100 -0.028 0.000 0.874 132 P CB 0.288 31.970 31.700 -0.029 0.000 0.790 133 S N -1.281 114.417 115.700 -0.002 0.000 2.522 133 S HA -0.014 4.456 4.470 -0.001 0.000 0.227 133 S C 0.799 175.439 174.600 0.066 0.000 0.986 133 S CA 0.570 58.786 58.200 0.027 0.000 0.929 133 S CB -0.519 62.686 63.200 0.009 0.000 0.769 133 S HN 0.313 nan 8.310 nan 0.000 0.529 134 E N 0.971 121.223 120.200 0.088 0.000 2.322 134 E HA 0.286 4.636 4.350 -0.001 0.000 0.257 134 E C -0.657 176.141 176.600 0.330 0.000 1.155 134 E CA -0.210 56.302 56.400 0.186 0.000 0.936 134 E CB 0.555 30.363 29.700 0.181 0.000 1.130 134 E HN -0.061 nan 8.360 nan 0.000 0.465 135 T N 0.747 115.492 114.554 0.317 0.000 2.809 135 T HA 0.080 4.430 4.350 -0.001 0.000 0.296 135 T C 0.462 175.233 174.700 0.119 0.000 1.015 135 T CA -0.425 61.812 62.100 0.228 0.000 0.954 135 T CB 0.716 69.659 68.868 0.124 0.000 0.950 135 T HN 0.506 nan 8.240 nan 0.000 0.450 136 H N 4.110 123.028 119.070 -0.253 0.000 2.321 136 H HA -0.193 4.363 4.556 -0.001 0.000 0.295 136 H C 2.192 177.369 175.328 -0.252 0.000 1.102 136 H CA 2.596 58.189 56.048 -0.758 0.000 1.266 136 H CB -0.112 29.245 29.762 -0.674 0.000 1.363 136 H HN 0.743 nan 8.280 nan 0.000 0.492 137 A N 0.430 123.199 122.820 -0.084 0.000 1.873 137 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 137 A C 2.215 179.745 177.584 -0.090 0.000 1.193 137 A CA 2.145 54.134 52.037 -0.080 0.000 0.629 137 A CB -0.726 18.269 19.000 -0.008 0.000 0.826 137 A HN 0.573 nan 8.150 nan 0.000 0.447 138 D N -2.051 118.333 120.400 -0.027 0.000 2.178 138 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 138 D C 1.628 177.920 176.300 -0.013 0.000 0.980 138 D CA 1.478 55.477 54.000 -0.002 0.000 0.842 138 D CB -0.389 40.442 40.800 0.051 0.000 0.948 138 D HN 0.622 nan 8.370 nan 0.000 0.472 139 Y N 1.464 121.683 120.300 -0.135 0.000 2.070 139 Y HA -0.176 4.374 4.550 -0.000 0.000 0.279 139 Y C 2.177 177.970 175.900 -0.178 0.000 1.134 139 Y CA 1.420 59.441 58.100 -0.132 0.000 1.113 139 Y CB -0.704 37.613 38.460 -0.239 0.000 0.981 139 Y HN -0.098 nan 8.280 nan 0.000 0.487 140 L N -0.335 120.609 121.223 -0.465 0.000 2.129 140 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 140 L C 2.499 179.175 176.870 -0.323 0.000 1.087 140 L CA 1.487 56.050 54.840 -0.463 0.000 0.757 140 L CB -0.643 41.224 42.059 -0.320 0.000 0.896 140 L HN 0.365 nan 8.230 nan 0.000 0.434 141 L N -0.987 120.102 121.223 -0.223 0.000 2.049 141 L HA -0.159 4.181 4.340 -0.001 0.000 0.203 141 L C 2.808 179.589 176.870 -0.149 0.000 1.074 141 L CA 0.992 55.745 54.840 -0.146 0.000 0.749 141 L CB -0.499 41.507 42.059 -0.089 0.000 0.907 141 L HN 0.188 nan 8.230 nan 0.000 0.439 142 R N -0.436 119.975 120.500 -0.148 0.000 2.117 142 R HA -0.219 4.121 4.340 -0.001 0.000 0.243 142 R C 2.084 178.291 176.300 -0.156 0.000 1.143 142 R CA 1.984 58.014 56.100 -0.115 0.000 0.968 142 R CB -0.312 29.945 30.300 -0.070 0.000 0.863 142 R HN 0.226 nan 8.270 nan 0.000 0.444 143 T N -1.189 113.194 114.554 -0.285 0.000 3.148 143 T HA 0.108 4.458 4.350 -0.001 0.000 0.253 143 T C 0.782 175.365 174.700 -0.196 0.000 1.134 143 T CA 0.833 62.763 62.100 -0.283 0.000 1.051 143 T CB -0.227 68.324 68.868 -0.529 0.000 0.959 143 T HN 0.591 nan 8.240 nan 0.000 0.525 144 G N 1.617 110.319 108.800 -0.164 0.000 2.273 144 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 144 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 144 G C 0.467 175.305 174.900 -0.103 0.000 1.047 144 G CA 0.720 45.755 45.100 -0.110 0.000 0.869 144 G HN 0.612 nan 8.290 nan 0.000 0.502 145 Q N -1.351 118.366 119.800 -0.137 0.000 2.402 145 Q HA 0.235 4.575 4.340 -0.001 0.000 0.206 145 Q C 1.254 177.211 176.000 -0.071 0.000 0.919 145 Q CA 0.294 56.036 55.803 -0.101 0.000 0.923 145 Q CB 0.825 29.487 28.738 -0.127 0.000 1.048 145 Q HN 0.477 nan 8.270 nan 0.000 0.515 146 V N 1.461 121.328 119.914 -0.078 0.000 2.555 146 V HA 0.136 4.256 4.120 -0.001 0.000 0.286 146 V C -0.011 176.067 176.094 -0.027 0.000 1.044 146 V CA 0.100 62.371 62.300 -0.048 0.000 1.026 146 V CB 1.217 33.009 31.823 -0.052 0.000 0.981 146 V HN -0.068 nan 8.190 nan 0.000 0.480 147 V N 3.418 123.327 119.914 -0.008 0.000 3.012 147 V HA 0.349 4.469 4.120 -0.001 0.000 0.307 147 V C -0.942 175.166 176.094 0.024 0.000 1.166 147 V CA -0.858 61.446 62.300 0.006 0.000 0.974 147 V CB 2.571 34.398 31.823 0.006 0.000 1.040 147 V HN 0.968 nan 8.190 nan 0.000 0.428 148 D N 3.528 123.950 120.400 0.037 0.000 2.325 148 D HA 0.228 4.868 4.640 -0.001 0.000 0.251 148 D C 0.879 177.227 176.300 0.080 0.000 1.196 148 D CA -0.174 53.864 54.000 0.063 0.000 0.866 148 D CB 0.901 41.742 40.800 0.069 0.000 1.101 148 D HN 0.560 nan 8.370 nan 0.000 0.476 149 I N 0.707 121.328 120.570 0.085 0.000 3.861 149 I HA 0.107 4.277 4.170 -0.001 0.000 0.329 149 I C 1.258 177.448 176.117 0.122 0.000 1.321 149 I CA -0.480 60.869 61.300 0.081 0.000 1.126 149 I CB 0.063 38.090 38.000 0.046 0.000 1.018 149 I HN 0.066 nan 8.210 nan 0.000 0.407 150 S N 2.690 118.515 115.700 0.208 0.000 2.392 150 S HA -0.239 4.231 4.470 -0.001 0.000 0.232 150 S C 1.567 176.346 174.600 0.298 0.000 1.041 150 S CA 2.345 60.763 58.200 0.362 0.000 1.026 150 S CB -0.506 63.026 63.200 0.553 0.000 0.845 150 S HN 0.837 nan 8.310 nan 0.000 0.465 151 D N 0.833 121.369 120.400 0.226 0.000 2.403 151 D HA -0.072 4.567 4.640 -0.001 0.000 0.227 151 D C 1.316 177.673 176.300 0.095 0.000 0.995 151 D CA 1.287 55.393 54.000 0.176 0.000 0.928 151 D CB -0.699 40.186 40.800 0.142 0.000 0.887 151 D HN 0.561 nan 8.370 nan 0.000 0.529 152 T N -4.090 110.497 114.554 0.055 0.000 3.043 152 T HA 0.278 4.628 4.350 -0.001 0.000 0.272 152 T C 1.195 175.853 174.700 -0.070 0.000 0.990 152 T CA -0.385 61.714 62.100 -0.001 0.000 0.897 152 T CB -0.115 68.752 68.868 -0.002 0.000 1.111 152 T HN -0.005 nan 8.240 nan 0.000 0.529 153 I N -0.166 120.326 120.570 -0.130 0.000 3.616 153 I HA 0.425 4.595 4.170 -0.001 0.000 0.296 153 I C -0.519 175.253 176.117 -0.576 0.000 1.226 153 I CA -0.587 60.483 61.300 -0.383 0.000 1.394 153 I CB 0.307 37.982 38.000 -0.542 0.000 1.171 153 I HN 0.234 nan 8.210 nan 0.000 0.442 154 Y N 1.887 122.068 120.300 -0.198 0.000 2.468 154 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 154 Y C -2.142 173.680 175.900 -0.131 0.000 1.021 154 Y CA -3.030 54.899 58.100 -0.285 0.000 1.079 154 Y CB 0.394 38.415 38.460 -0.731 0.000 1.226 154 Y HN -0.138 nan 8.280 nan 0.000 0.460 155 P HA 0.113 nan 4.420 nan 0.000 0.271 155 P C 0.218 177.528 177.300 0.017 0.000 1.218 155 P CA -0.269 62.887 63.100 0.092 0.000 0.780 155 P CB 1.270 33.145 31.700 0.292 0.000 0.901 156 R N 1.302 121.786 120.500 -0.027 0.000 2.120 156 R HA -0.084 4.256 4.340 -0.001 0.000 0.234 156 R C 0.690 176.991 176.300 0.002 0.000 1.123 156 R CA 1.181 57.237 56.100 -0.074 0.000 0.975 156 R CB -0.555 29.704 30.300 -0.069 0.000 0.866 156 R HN 0.526 nan 8.270 nan 0.000 0.446 157 N N 0.040 118.792 118.700 0.088 0.000 2.664 157 N HA 0.181 4.921 4.740 -0.001 0.000 0.257 157 N C -2.331 173.262 175.510 0.137 0.000 1.108 157 N CA -2.171 50.931 53.050 0.087 0.000 0.822 157 N CB 1.629 40.165 38.487 0.082 0.000 1.199 157 N HN -0.253 nan 8.380 nan 0.000 0.529 158 P HA -0.112 nan 4.420 nan 0.000 0.216 158 P C 1.001 178.334 177.300 0.055 0.000 1.150 158 P CA 1.332 64.483 63.100 0.085 0.000 0.843 158 P CB 0.284 31.979 31.700 -0.008 0.000 0.787 159 A N -1.052 121.759 122.820 -0.016 0.000 1.986 159 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 159 A C 1.816 179.327 177.584 -0.121 0.000 1.171 159 A CA 1.624 53.618 52.037 -0.072 0.000 0.640 159 A CB -1.081 17.855 19.000 -0.107 0.000 0.811 159 A HN 0.101 nan 8.150 nan 0.000 0.451 160 M N -1.502 118.003 119.600 -0.158 0.000 2.637 160 M HA 0.164 4.644 4.480 -0.001 0.000 0.286 160 M C 1.010 177.147 176.300 -0.272 0.000 1.246 160 M CA -0.246 54.890 55.300 -0.274 0.000 0.978 160 M CB -0.770 31.463 32.600 -0.611 0.000 1.417 160 M HN 0.589 nan 8.290 nan 0.000 0.487 161 Y N 1.794 121.915 120.300 -0.299 0.000 2.097 161 Y HA -0.151 4.399 4.550 -0.001 0.000 0.282 161 Y C 1.372 176.885 175.900 -0.644 0.000 1.152 161 Y CA 1.277 59.094 58.100 -0.471 0.000 1.136 161 Y CB -0.080 38.294 38.460 -0.143 0.000 0.975 161 Y HN 0.272 nan 8.280 nan 0.000 0.498 162 S N 0.358 115.884 115.700 -0.290 0.000 2.580 162 S HA 0.034 4.504 4.470 -0.001 0.000 0.274 162 S C 1.107 175.532 174.600 -0.292 0.000 1.329 162 S CA -0.167 57.866 58.200 -0.277 0.000 1.036 162 S CB 1.498 64.647 63.200 -0.085 0.000 0.919 162 S HN 0.561 nan 8.310 nan 0.000 0.515 163 E N 1.212 121.267 120.200 -0.241 0.000 2.077 163 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 163 E C 1.865 178.408 176.600 -0.095 0.000 0.989 163 E CA 1.369 57.672 56.400 -0.163 0.000 0.800 163 E CB -0.134 29.501 29.700 -0.109 0.000 0.746 163 E HN 0.917 nan 8.360 nan 0.000 0.452 164 E N 0.063 120.216 120.200 -0.079 0.000 2.058 164 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 164 E C 1.952 178.527 176.600 -0.043 0.000 0.997 164 E CA 1.250 57.621 56.400 -0.049 0.000 0.801 164 E CB -0.226 29.450 29.700 -0.040 0.000 0.746 164 E HN 0.321 nan 8.360 nan 0.000 0.450 165 A N 1.106 123.886 122.820 -0.067 0.000 1.940 165 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 165 A C 2.197 179.743 177.584 -0.063 0.000 1.176 165 A CA 1.623 53.616 52.037 -0.073 0.000 0.631 165 A CB -0.517 18.421 19.000 -0.104 0.000 0.814 165 A HN 0.210 nan 8.150 nan 0.000 0.446 166 R N -0.833 119.632 120.500 -0.059 0.000 2.062 166 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 166 R C 2.153 178.554 176.300 0.169 0.000 1.136 166 R CA 1.350 57.472 56.100 0.037 0.000 0.948 166 R CB -0.528 29.789 30.300 0.029 0.000 0.845 166 R HN 0.507 nan 8.270 nan 0.000 0.430 167 L N 1.074 122.359 121.223 0.102 0.000 2.043 167 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 167 L C 2.485 179.459 176.870 0.174 0.000 1.075 167 L CA 1.499 56.408 54.840 0.116 0.000 0.752 167 L CB -0.414 41.642 42.059 -0.005 0.000 0.891 167 L HN 0.218 nan 8.230 nan 0.000 0.432 168 K N 0.022 120.472 120.400 0.083 0.000 2.585 168 K HA -0.133 4.187 4.320 -0.001 0.000 0.194 168 K C 1.833 178.474 176.600 0.069 0.000 1.037 168 K CA 1.199 57.522 56.287 0.060 0.000 0.964 168 K CB 0.082 32.590 32.500 0.014 0.000 0.787 168 K HN 0.389 nan 8.250 nan 0.000 0.488 169 S N -0.848 114.905 115.700 0.090 0.000 2.503 169 S HA 0.037 4.507 4.470 -0.001 0.000 0.215 169 S C 0.909 175.479 174.600 -0.049 0.000 1.003 169 S CA -0.341 57.855 58.200 -0.007 0.000 0.910 169 S CB -0.145 63.007 63.200 -0.079 0.000 0.790 169 S HN 0.205 nan 8.310 nan 0.000 0.514 170 F N 2.559 122.524 119.950 0.025 0.000 2.697 170 F HA 0.375 4.901 4.527 -0.000 0.000 0.297 170 F C 2.046 177.854 175.800 0.013 0.000 1.203 170 F CA -0.541 57.432 58.000 -0.045 0.000 1.421 170 F CB -0.418 38.418 39.000 -0.273 0.000 1.033 170 F HN 0.219 nan 8.300 nan 0.000 0.512 171 Q N 1.465 121.363 119.800 0.163 0.000 2.268 171 Q HA -0.216 4.124 4.340 -0.001 0.000 0.210 171 Q C 0.487 176.559 176.000 0.121 0.000 0.988 171 Q CA 1.900 57.776 55.803 0.122 0.000 0.883 171 Q CB -0.224 28.571 28.738 0.096 0.000 0.911 171 Q HN 0.332 nan 8.270 nan 0.000 0.430 172 N N -1.213 117.576 118.700 0.148 0.000 2.517 172 N HA 0.016 4.755 4.740 -0.001 0.000 0.285 172 N C -1.239 174.292 175.510 0.034 0.000 1.528 172 N CA -0.193 52.923 53.050 0.111 0.000 0.892 172 N CB -0.240 38.334 38.487 0.146 0.000 1.356 172 N HN 0.286 nan 8.380 nan 0.000 0.495 173 W N 3.476 124.606 121.300 -0.283 0.000 2.385 173 W HA 0.047 4.706 4.660 -0.001 0.000 0.336 173 W C -2.141 174.170 176.519 -0.346 0.000 1.351 173 W CA -0.458 56.612 57.345 -0.459 0.000 1.295 173 W CB 0.496 29.821 29.460 -0.225 0.000 1.239 173 W HN 0.015 nan 8.180 nan 0.000 0.565 174 P HA -0.109 nan 4.420 nan 0.000 0.266 174 P C 0.346 177.160 177.300 -0.810 0.000 1.193 174 P CA 0.446 63.042 63.100 -0.839 0.000 0.770 174 P CB 0.701 31.566 31.700 -1.392 0.000 0.836 175 D N 0.950 121.059 120.400 -0.484 0.000 2.084 175 D HA -0.124 4.516 4.640 -0.001 0.000 0.194 175 D C 0.323 176.413 176.300 -0.350 0.000 0.990 175 D CA 1.127 54.944 54.000 -0.304 0.000 0.826 175 D CB -0.595 40.127 40.800 -0.130 0.000 0.971 175 D HN 0.515 nan 8.370 nan 0.000 0.453 176 Y N -1.336 118.807 120.300 -0.261 0.000 2.610 176 Y HA 0.411 4.961 4.550 -0.001 0.000 0.332 176 Y C 0.454 176.072 175.900 -0.470 0.000 1.201 176 Y CA -0.264 57.649 58.100 -0.311 0.000 1.465 176 Y CB 0.685 39.008 38.460 -0.229 0.000 1.283 176 Y HN -0.019 nan 8.280 nan 0.000 0.563 177 A N 1.180 123.689 122.820 -0.518 0.000 2.134 177 A HA 0.164 4.484 4.320 -0.001 0.000 0.169 177 A C 0.621 178.001 177.584 -0.339 0.000 1.465 177 A CA 0.501 52.226 52.037 -0.519 0.000 1.855 177 A CB -0.119 18.565 19.000 -0.526 0.000 1.812 177 A HN 1.022 nan 8.150 nan 0.000 0.866 178 H N -1.406 117.701 119.070 0.062 0.000 3.628 178 H HA -0.104 4.451 4.556 -0.001 0.000 0.173 178 H C -0.299 175.082 175.328 0.089 0.000 0.941 178 H CA 1.279 57.385 56.048 0.097 0.000 1.224 178 H CB -1.664 28.188 29.762 0.150 0.000 0.992 178 H HN 0.472 nan 8.280 nan 0.000 0.383 179 L N 1.466 122.784 121.223 0.158 0.000 2.565 179 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 179 L C 0.335 177.282 176.870 0.129 0.000 0.932 179 L CA -0.180 54.708 54.840 0.080 0.000 0.878 179 L CB 2.506 44.512 42.059 -0.089 0.000 1.333 179 L HN 0.239 nan 8.230 nan 0.000 0.409 180 T N -1.008 113.501 114.554 -0.075 0.000 2.929 180 T HA 0.455 4.804 4.350 -0.001 0.000 0.284 180 T C -2.119 172.209 174.700 -0.620 0.000 1.014 180 T CA -1.902 60.075 62.100 -0.205 0.000 1.051 180 T CB 2.093 70.866 68.868 -0.160 0.000 1.028 180 T HN 0.250 nan 8.240 nan 0.000 0.485 181 P HA -0.141 nan 4.420 nan 0.000 0.215 181 P C 1.731 178.430 177.300 -1.001 0.000 1.163 181 P CA 1.258 63.322 63.100 -1.726 0.000 0.894 181 P CB 0.069 30.922 31.700 -1.412 0.000 0.791 182 R N -0.503 119.669 120.500 -0.547 0.000 2.103 182 R HA -0.209 4.131 4.340 -0.001 0.000 0.242 182 R C 2.400 178.551 176.300 -0.249 0.000 1.142 182 R CA 1.667 57.576 56.100 -0.318 0.000 0.960 182 R CB -0.639 29.542 30.300 -0.199 0.000 0.858 182 R HN 0.323 nan 8.270 nan 0.000 0.439 183 E N 0.489 120.541 120.200 -0.247 0.000 2.106 183 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 183 E C 1.952 178.468 176.600 -0.140 0.000 0.984 183 E CA 0.898 57.215 56.400 -0.139 0.000 0.806 183 E CB 0.074 29.712 29.700 -0.104 0.000 0.750 183 E HN 0.298 nan 8.360 nan 0.000 0.458 184 L N 0.105 121.137 121.223 -0.318 0.000 2.072 184 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 184 L C 2.631 179.445 176.870 -0.094 0.000 1.079 184 L CA 0.992 55.674 54.840 -0.263 0.000 0.752 184 L CB -0.383 41.391 42.059 -0.476 0.000 0.906 184 L HN 0.138 nan 8.230 nan 0.000 0.436 185 A N -0.905 121.811 122.820 -0.174 0.000 1.933 185 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 185 A C 2.510 180.098 177.584 0.007 0.000 1.175 185 A CA 1.927 53.949 52.037 -0.026 0.000 0.628 185 A CB -0.660 18.295 19.000 -0.076 0.000 0.814 185 A HN 0.348 nan 8.150 nan 0.000 0.444 186 S N -0.566 115.140 115.700 0.010 0.000 2.474 186 S HA 0.121 4.590 4.470 -0.001 0.000 0.235 186 S C 1.534 176.304 174.600 0.284 0.000 0.997 186 S CA 1.070 59.333 58.200 0.104 0.000 0.949 186 S CB -0.336 62.900 63.200 0.060 0.000 0.766 186 S HN 0.778 nan 8.310 nan 0.000 0.517 187 A N -0.340 122.659 122.820 0.298 0.000 2.415 187 A HA 0.573 4.892 4.320 -0.001 0.000 0.248 187 A C 1.471 179.346 177.584 0.486 0.000 1.299 187 A CA 0.475 52.845 52.037 0.556 0.000 0.899 187 A CB -0.955 18.342 19.000 0.496 0.000 0.997 187 A HN 1.192 nan 8.150 nan 0.000 0.506 188 G N -0.824 108.059 108.800 0.139 0.000 2.155 188 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 188 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 188 G C 0.043 175.033 174.900 0.151 0.000 0.983 188 G CA 0.531 45.591 45.100 -0.066 0.000 0.676 188 G HN 0.508 nan 8.290 nan 0.000 0.528 189 L N 0.272 121.554 121.223 0.098 0.000 2.307 189 L HA 0.711 5.051 4.340 -0.001 0.000 0.282 189 L C 0.401 177.376 176.870 0.175 0.000 1.051 189 L CA -1.551 53.318 54.840 0.049 0.000 0.804 189 L CB 1.008 43.065 42.059 -0.003 0.000 1.197 189 L HN 0.306 nan 8.230 nan 0.000 0.431 190 Y N 1.129 121.450 120.300 0.034 0.000 2.446 190 Y HA 0.486 5.035 4.550 -0.001 0.000 0.345 190 Y C -0.611 175.134 175.900 -0.258 0.000 0.984 190 Y CA -1.653 56.395 58.100 -0.087 0.000 1.058 190 Y CB 0.634 39.050 38.460 -0.073 0.000 1.220 190 Y HN 0.411 nan 8.280 nan 0.000 0.455 191 Y N 2.385 122.185 120.300 -0.833 0.000 2.597 191 Y HA 0.163 4.713 4.550 -0.001 0.000 0.336 191 Y C 0.964 176.723 175.900 -0.236 0.000 1.216 191 Y CA 0.538 58.225 58.100 -0.688 0.000 1.463 191 Y CB 1.258 39.073 38.460 -1.076 0.000 1.303 191 Y HN 0.938 nan 8.280 nan 0.000 0.576 192 T N 3.243 117.357 114.554 -0.733 0.000 3.060 192 T HA 0.210 4.560 4.350 -0.001 0.000 0.249 192 T C 1.289 175.558 174.700 -0.718 0.000 1.079 192 T CA 0.573 62.351 62.100 -0.538 0.000 1.013 192 T CB -0.136 68.535 68.868 -0.328 0.000 0.975 192 T HN 1.071 nan 8.240 nan 0.000 0.518 193 G N 1.761 109.582 108.800 -1.632 0.000 2.175 193 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 193 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 193 G C 0.037 174.725 174.900 -0.354 0.000 0.982 193 G CA -0.234 44.367 45.100 -0.832 0.000 0.641 193 G HN 0.561 nan 8.290 nan 0.000 0.527 194 I N 0.754 121.112 120.570 -0.352 0.000 2.433 194 I HA 0.560 4.730 4.170 -0.001 0.000 0.292 194 I C 1.517 177.747 176.117 0.188 0.000 1.001 194 I CA -0.332 60.965 61.300 -0.005 0.000 1.119 194 I CB 1.406 39.392 38.000 -0.023 0.000 1.289 194 I HN 0.594 nan 8.210 nan 0.000 0.438 195 G N 5.327 114.263 108.800 0.227 0.000 2.661 195 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.327 195 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.327 195 G C 0.292 175.384 174.900 0.320 0.000 1.320 195 G CA 0.853 46.111 45.100 0.264 0.000 0.997 195 G HN 0.918 nan 8.290 nan 0.000 0.543 196 D N 0.520 121.106 120.400 0.311 0.000 2.643 196 D HA 0.189 4.829 4.640 -0.001 0.000 0.244 196 D C 0.696 177.443 176.300 0.746 0.000 1.257 196 D CA 0.157 54.324 54.000 0.279 0.000 0.831 196 D CB -0.067 40.792 40.800 0.098 0.000 1.043 196 D HN 0.712 nan 8.370 nan 0.000 0.488 197 Q N 1.323 121.483 119.800 0.600 0.000 2.314 197 Q HA 0.382 4.721 4.340 -0.001 0.000 0.257 197 Q C -0.334 175.879 176.000 0.355 0.000 0.975 197 Q CA -0.622 55.435 55.803 0.424 0.000 0.933 197 Q CB 1.234 30.081 28.738 0.182 0.000 1.195 197 Q HN 0.189 nan 8.270 nan 0.000 0.426 198 V N 1.046 121.176 119.914 0.360 0.000 3.096 198 V HA 0.678 4.797 4.120 -0.001 0.000 0.319 198 V C -0.826 175.197 176.094 -0.117 0.000 1.103 198 V CA -0.942 61.417 62.300 0.097 0.000 1.016 198 V CB 1.759 33.689 31.823 0.178 0.000 1.090 198 V HN 0.922 nan 8.190 nan 0.000 0.449 199 Q N 0.276 119.795 119.800 -0.469 0.000 2.421 199 Q HA 0.553 4.893 4.340 -0.001 0.000 0.280 199 Q C -1.362 174.296 176.000 -0.570 0.000 1.085 199 Q CA -0.609 54.857 55.803 -0.561 0.000 0.807 199 Q CB 2.325 30.637 28.738 -0.708 0.000 1.405 199 Q HN 1.169 nan 8.270 nan 0.000 0.419 200 C N 4.420 123.530 119.300 -0.318 0.000 2.369 200 C HA 0.398 4.858 4.460 -0.001 0.000 0.358 200 C C 1.573 176.600 174.990 0.062 0.000 1.274 200 C CA -0.524 58.411 59.018 -0.138 0.000 1.935 200 C CB -1.068 26.561 27.740 -0.186 0.000 2.431 200 C HN 0.982 nan 8.230 nan 0.000 0.545 201 F N 4.784 124.829 119.950 0.158 0.000 2.234 201 F HA 0.130 4.657 4.527 -0.001 0.000 0.299 201 F C 1.697 177.561 175.800 0.106 0.000 1.087 201 F CA 1.362 59.473 58.000 0.184 0.000 1.340 201 F CB -0.786 38.251 39.000 0.061 0.000 1.031 201 F HN 0.594 nan 8.300 nan 0.000 0.500 202 A N 1.089 123.278 122.820 -1.052 0.000 1.832 202 A HA -0.123 4.197 4.320 -0.001 0.000 0.214 202 A C 2.357 179.824 177.584 -0.195 0.000 1.242 202 A CA 1.469 53.076 52.037 -0.718 0.000 0.603 202 A CB -1.546 17.012 19.000 -0.737 0.000 0.902 202 A HN 0.734 nan 8.150 nan 0.000 0.455 203 C N -2.326 116.882 119.300 -0.152 0.000 2.495 203 C HA 0.496 4.956 4.460 -0.001 0.000 0.275 203 C C 2.052 176.986 174.990 -0.093 0.000 1.392 203 C CA 0.329 59.317 59.018 -0.049 0.000 1.766 203 C CB -0.627 27.042 27.740 -0.118 0.000 1.933 203 C HN 1.859 nan 8.230 nan 0.000 0.519 204 G N 0.270 108.979 108.800 -0.152 0.000 2.176 204 G HA2 0.031 3.991 3.960 -0.001 0.000 0.253 204 G HA3 0.031 3.991 3.960 -0.001 0.000 0.253 204 G C 0.482 175.225 174.900 -0.261 0.000 0.979 204 G CA 0.307 45.324 45.100 -0.139 0.000 0.641 204 G HN 1.240 nan 8.290 nan 0.000 0.530 205 G N -0.177 108.290 108.800 -0.553 0.000 2.554 205 G HA2 0.462 4.421 3.960 -0.001 0.000 0.238 205 G HA3 0.462 4.421 3.960 -0.001 0.000 0.238 205 G C -0.030 174.649 174.900 -0.368 0.000 1.259 205 G CA 0.132 44.684 45.100 -0.913 0.000 0.843 205 G HN 0.480 nan 8.290 nan 0.000 0.582 206 K N 0.585 120.970 120.400 -0.026 0.000 2.292 206 K HA 0.541 4.861 4.320 -0.001 0.000 0.257 206 K C -0.591 176.075 176.600 0.111 0.000 0.940 206 K CA -0.440 55.862 56.287 0.024 0.000 0.811 206 K CB 2.114 34.624 32.500 0.016 0.000 1.120 206 K HN 0.268 nan 8.250 nan 0.000 0.428 207 L N 3.386 124.655 121.223 0.077 0.000 2.381 207 L HA 0.596 4.936 4.340 -0.001 0.000 0.268 207 L C -0.465 176.416 176.870 0.018 0.000 0.997 207 L CA -0.794 54.004 54.840 -0.069 0.000 0.818 207 L CB 1.871 43.882 42.059 -0.079 0.000 1.310 207 L HN 0.717 nan 8.230 nan 0.000 0.416 208 K N 0.370 120.612 120.400 -0.262 0.000 2.556 208 K HA 0.454 4.774 4.320 -0.001 0.000 0.289 208 K C -0.814 175.634 176.600 -0.252 0.000 1.040 208 K CA -0.989 55.270 56.287 -0.046 0.000 0.894 208 K CB 0.952 33.500 32.500 0.080 0.000 1.547 208 K HN 0.385 nan 8.250 nan 0.000 0.417 209 N N -0.100 118.630 118.700 0.051 0.000 2.714 209 N HA -0.158 4.582 4.740 -0.001 0.000 0.253 209 N C -1.520 174.006 175.510 0.028 0.000 1.024 209 N CA 1.095 54.181 53.050 0.061 0.000 0.726 209 N CB -1.123 37.358 38.487 -0.011 0.000 0.908 209 N HN 0.494 nan 8.380 nan 0.000 0.542 210 W N 1.295 122.701 121.300 0.175 0.000 2.308 210 W HA 0.185 4.845 4.660 -0.001 0.000 0.324 210 W C 1.228 177.880 176.519 0.221 0.000 1.387 210 W CA -0.127 57.336 57.345 0.195 0.000 1.250 210 W CB 0.321 29.937 29.460 0.261 0.000 1.257 210 W HN 0.042 nan 8.180 nan 0.000 0.554 211 E N 4.420 124.785 120.200 0.276 0.000 2.248 211 E HA 0.295 4.645 4.350 -0.001 0.000 0.272 211 E C -2.147 174.454 176.600 0.001 0.000 1.008 211 E CA -2.134 54.334 56.400 0.113 0.000 0.856 211 E CB 0.640 30.363 29.700 0.039 0.000 1.120 211 E HN -0.003 nan 8.360 nan 0.000 0.397 212 P HA -0.065 nan 4.420 nan 0.000 0.264 212 P C 0.501 177.768 177.300 -0.055 0.000 1.183 212 P CA 1.156 64.055 63.100 -0.335 0.000 0.763 212 P CB 0.400 31.866 31.700 -0.390 0.000 0.807 213 G N 1.908 110.725 108.800 0.028 0.000 2.217 213 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.246 213 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.246 213 G C -0.133 174.845 174.900 0.131 0.000 0.990 213 G CA -0.307 44.835 45.100 0.071 0.000 0.627 213 G HN 0.518 nan 8.290 nan 0.000 0.522 214 D N 1.837 122.349 120.400 0.186 0.000 2.342 214 D HA 0.365 5.005 4.640 -0.001 0.000 0.260 214 D C 0.842 177.340 176.300 0.331 0.000 1.278 214 D CA 0.080 54.251 54.000 0.284 0.000 0.910 214 D CB 0.438 41.488 40.800 0.416 0.000 1.079 214 D HN 0.165 nan 8.370 nan 0.000 0.496 215 R N 1.917 122.590 120.500 0.288 0.000 2.265 215 R HA 0.316 4.656 4.340 -0.001 0.000 0.314 215 R C 1.049 177.575 176.300 0.376 0.000 1.053 215 R CA -0.426 55.848 56.100 0.291 0.000 0.931 215 R CB 1.051 31.527 30.300 0.293 0.000 1.024 215 R HN 0.386 nan 8.270 nan 0.000 0.457 216 A N 3.966 126.976 122.820 0.316 0.000 1.863 216 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 216 A C 1.911 179.765 177.584 0.450 0.000 1.233 216 A CA 1.984 54.225 52.037 0.340 0.000 0.655 216 A CB -0.999 18.079 19.000 0.131 0.000 0.839 216 A HN 0.951 nan 8.150 nan 0.000 0.454 217 W N 0.652 122.117 121.300 0.274 0.000 2.318 217 W HA -0.216 4.444 4.660 -0.000 0.000 0.313 217 W C 2.687 179.373 176.519 0.278 0.000 1.221 217 W CA 2.541 60.065 57.345 0.297 0.000 1.266 217 W CB -0.602 28.980 29.460 0.203 0.000 1.150 217 W HN 0.300 nan 8.180 nan 0.000 0.496 218 S N 0.095 115.756 115.700 -0.065 0.000 2.368 218 S HA -0.219 4.251 4.470 -0.001 0.000 0.225 218 S C 1.841 176.310 174.600 -0.218 0.000 1.030 218 S CA 1.701 59.641 58.200 -0.434 0.000 0.999 218 S CB -0.511 62.719 63.200 0.050 0.000 0.844 218 S HN 0.312 nan 8.310 nan 0.000 0.459 219 E N 0.336 120.572 120.200 0.060 0.000 2.106 219 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 219 E C 1.839 178.535 176.600 0.159 0.000 0.984 219 E CA 0.969 57.436 56.400 0.113 0.000 0.806 219 E CB -0.679 29.102 29.700 0.134 0.000 0.750 219 E HN 0.793 nan 8.360 nan 0.000 0.458 220 H N 1.013 120.129 119.070 0.078 0.000 2.319 220 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 220 H C 2.330 177.721 175.328 0.104 0.000 1.092 220 H CA 1.878 58.026 56.048 0.166 0.000 1.302 220 H CB 0.258 30.137 29.762 0.195 0.000 1.373 220 H HN 0.062 nan 8.280 nan 0.000 0.497 221 R N 0.352 120.784 120.500 -0.113 0.000 2.200 221 R HA -0.017 4.323 4.340 -0.001 0.000 0.208 221 R C 2.383 178.611 176.300 -0.119 0.000 1.033 221 R CA 0.743 56.731 56.100 -0.187 0.000 1.000 221 R CB -0.242 29.825 30.300 -0.388 0.000 0.906 221 R HN 0.194 nan 8.270 nan 0.000 0.462 222 R N 0.233 120.666 120.500 -0.113 0.000 2.081 222 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 222 R C 1.496 177.668 176.300 -0.213 0.000 1.131 222 R CA 1.708 57.729 56.100 -0.132 0.000 0.960 222 R CB -0.163 30.089 30.300 -0.080 0.000 0.856 222 R HN 0.503 nan 8.270 nan 0.000 0.436 223 H N -2.172 116.725 119.070 -0.288 0.000 2.544 223 H HA 0.029 4.584 4.556 -0.001 0.000 0.269 223 H C -0.086 174.679 175.328 -0.938 0.000 0.970 223 H CA 0.623 56.294 56.048 -0.629 0.000 1.219 223 H CB 0.513 29.773 29.762 -0.837 0.000 1.421 223 H HN 0.127 nan 8.280 nan 0.000 0.555 224 F N 0.902 120.926 119.950 0.124 0.000 2.627 224 F HA 0.226 4.753 4.527 -0.001 0.000 0.344 224 F C -1.880 173.920 175.800 -0.001 0.000 1.505 224 F CA -1.579 56.471 58.000 0.083 0.000 1.111 224 F CB 1.338 40.435 39.000 0.162 0.000 1.585 224 F HN -0.062 nan 8.300 nan 0.000 0.582 225 P HA -0.124 nan 4.420 nan 0.000 0.228 225 P C 0.685 178.000 177.300 0.025 0.000 1.151 225 P CA 1.276 64.378 63.100 0.004 0.000 0.770 225 P CB 0.395 32.074 31.700 -0.034 0.000 0.786 226 N N -1.136 117.610 118.700 0.076 0.000 2.230 226 N HA 0.028 4.768 4.740 -0.001 0.000 0.202 226 N C -0.093 175.473 175.510 0.093 0.000 1.119 226 N CA -0.266 52.823 53.050 0.064 0.000 0.851 226 N CB -0.451 38.083 38.487 0.079 0.000 0.990 226 N HN 0.095 nan 8.380 nan 0.000 0.497 227 C N 0.503 119.870 119.300 0.111 0.000 2.637 227 C HA 0.165 4.625 4.460 -0.001 0.000 0.418 227 C C 1.814 176.907 174.990 0.172 0.000 1.319 227 C CA -0.550 58.540 59.018 0.120 0.000 1.949 227 C CB -1.208 26.576 27.740 0.073 0.000 2.639 227 C HN 0.368 nan 8.230 nan 0.000 0.594 228 F N 3.311 123.170 119.950 -0.152 0.000 2.095 228 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 228 F C 1.828 177.629 175.800 0.001 0.000 1.104 228 F CA 1.814 59.757 58.000 -0.096 0.000 1.232 228 F CB -1.306 37.628 39.000 -0.111 0.000 0.987 228 F HN 0.760 nan 8.300 nan 0.000 0.475 229 F N 0.381 120.384 119.950 0.089 0.000 2.126 229 F HA -0.192 4.334 4.527 -0.000 0.000 0.299 229 F C 2.256 178.090 175.800 0.057 0.000 1.096 229 F CA 1.210 59.253 58.000 0.072 0.000 1.255 229 F CB -0.613 38.404 39.000 0.029 0.000 0.997 229 F HN -0.222 nan 8.300 nan 0.000 0.479 230 V N 0.331 120.261 119.914 0.026 0.000 2.358 230 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 230 V C 2.383 178.457 176.094 -0.033 0.000 1.047 230 V CA 1.877 64.140 62.300 -0.061 0.000 1.035 230 V CB -0.628 31.114 31.823 -0.135 0.000 0.658 230 V HN 0.340 nan 8.190 nan 0.000 0.452 231 L N -0.120 121.080 121.223 -0.038 0.000 2.179 231 L HA 0.216 4.555 4.340 -0.001 0.000 0.208 231 L C 1.841 178.664 176.870 -0.078 0.000 1.096 231 L CA 1.177 55.980 54.840 -0.062 0.000 0.779 231 L CB -0.418 41.573 42.059 -0.113 0.000 0.922 231 L HN 0.564 nan 8.230 nan 0.000 0.443 232 G N 0.385 109.135 108.800 -0.083 0.000 2.148 232 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.203 232 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.203 232 G C 0.302 175.168 174.900 -0.056 0.000 0.993 232 G CA -0.034 45.019 45.100 -0.079 0.000 0.661 232 G HN 0.289 nan 8.290 nan 0.000 0.518 233 R N 0.837 121.282 120.500 -0.092 0.000 2.543 233 R HA 0.358 4.698 4.340 -0.001 0.000 0.277 233 R C 0.727 177.067 176.300 0.066 0.000 1.074 233 R CA -0.204 55.810 56.100 -0.144 0.000 1.076 233 R CB 0.075 30.032 30.300 -0.571 0.000 0.993 233 R HN 0.447 nan 8.270 nan 0.000 0.459 234 N N 3.884 122.638 118.700 0.089 0.000 2.412 234 N HA -0.110 4.629 4.740 -0.001 0.000 0.258 234 N C 0.216 175.915 175.510 0.314 0.000 1.236 234 N CA -0.584 52.575 53.050 0.181 0.000 0.882 234 N CB 0.592 39.160 38.487 0.135 0.000 1.066 234 N HN 0.348 nan 8.380 nan 0.000 0.465 235 L N 2.201 123.642 121.223 0.362 0.000 2.129 235 L HA 0.124 4.464 4.340 -0.001 0.000 0.200 235 L C 0.654 177.722 176.870 0.330 0.000 1.159 235 L CA 1.522 56.620 54.840 0.430 0.000 0.795 235 L CB -1.043 41.386 42.059 0.616 0.000 0.951 235 L HN 0.806 nan 8.230 nan 0.000 0.463 236 N N -1.026 117.864 118.700 0.316 0.000 2.777 236 N HA 0.501 5.241 4.740 -0.001 0.000 0.260 236 N C -1.003 174.536 175.510 0.048 0.000 1.113 236 N CA -0.404 52.721 53.050 0.124 0.000 0.996 236 N CB 2.134 40.638 38.487 0.028 0.000 1.584 236 N HN 0.300 nan 8.380 nan 0.000 0.573 237 I N 0.000 120.610 120.570 0.067 0.000 2.984 237 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 237 I CA 0.000 61.328 61.300 0.047 0.000 1.566 237 I CB 0.000 38.056 38.000 0.093 0.000 1.214 237 I HN 0.000 nan 8.210 nan 0.000 0.494