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 1ja3_1_B DATA FIRST_RESID 140 DATA SEQUENCE VKYWFcYGTK cYYFIMNKTT WSGcKANcQH YSVPIVKIED EDELKFLQRH DATA SEQUENCE VIPEGYWIGL SYDKKKKEWA WIDNXXXXKF DMKXXXXFKS RGcVFLSKAR DATA SEQUENCE IEDTDcNIPY YcIcGKKLDK F 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 140 V HA 0.000 nan 4.120 nan 0.000 0.244 140 V C 0.000 176.241 176.094 0.245 0.000 1.182 140 V CA 0.000 62.386 62.300 0.142 0.000 1.235 140 V CB 0.000 31.861 31.823 0.063 0.000 1.184 141 K N 4.997 125.606 120.400 0.348 0.000 2.984 141 K HA 0.365 4.685 4.320 0.001 0.000 0.211 141 K C -0.799 176.170 176.600 0.615 0.000 1.174 141 K CA -0.607 55.944 56.287 0.439 0.000 0.978 141 K CB 1.403 34.107 32.500 0.341 0.000 1.212 141 K HN 0.767 nan 8.250 nan 0.000 0.589 142 Y N -0.268 120.291 120.300 0.432 0.000 2.408 142 Y HA 0.659 5.209 4.550 0.000 0.000 0.324 142 Y C 0.007 176.360 175.900 0.755 0.000 1.302 142 Y CA -0.981 57.399 58.100 0.468 0.000 1.384 142 Y CB 0.827 39.413 38.460 0.209 0.000 1.367 142 Y HN 0.315 nan 8.280 nan 0.000 0.525 143 W N -0.000 121.538 121.300 0.397 0.000 2.975 143 W HA 0.774 5.433 4.660 -0.001 0.000 0.342 143 W C -2.752 174.016 176.519 0.414 0.000 1.168 143 W CA -1.905 55.565 57.345 0.209 0.000 1.141 143 W CB 0.981 30.262 29.460 -0.297 0.000 1.445 143 W HN 0.609 nan 8.180 nan 0.000 0.560 144 F N 0.474 120.619 119.950 0.324 0.000 2.678 144 F HA 0.544 5.072 4.527 0.002 0.000 0.308 144 F C -1.005 175.008 175.800 0.354 0.000 1.118 144 F CA -0.956 57.145 58.000 0.168 0.000 0.959 144 F CB 1.603 40.658 39.000 0.093 0.000 1.305 144 F HN 0.493 nan 8.300 nan 0.000 0.443 145 c N 2.510 121.144 118.600 0.056 0.000 2.561 145 c HA 0.762 5.332 4.570 0.001 0.000 0.319 145 c C -1.505 172.653 174.090 0.113 0.000 1.198 145 c CA -1.047 55.370 56.329 0.146 0.000 1.665 145 c CB 1.211 43.726 42.510 0.008 0.000 2.258 145 c HN 0.650 nan 8.230 nan 0.000 0.493 146 Y N 0.802 121.075 120.300 -0.045 0.000 2.513 146 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 146 Y C 0.503 176.296 175.900 -0.180 0.000 1.055 146 Y CA 0.966 58.883 58.100 -0.304 0.000 1.020 146 Y CB 1.393 39.265 38.460 -0.980 0.000 1.301 146 Y HN 1.244 nan 8.280 nan 0.000 0.453 147 G N 2.440 110.809 108.800 -0.719 0.000 2.581 147 G HA2 -0.348 3.613 3.960 0.001 0.000 0.291 147 G HA3 -0.348 3.613 3.960 0.001 0.000 0.291 147 G C 0.657 175.402 174.900 -0.258 0.000 1.277 147 G CA 0.591 45.405 45.100 -0.477 0.000 0.959 147 G HN 1.467 nan 8.290 nan 0.000 0.554 148 T N -1.435 113.007 114.554 -0.188 0.000 3.272 148 T HA 0.501 4.851 4.350 0.001 0.000 0.250 148 T C 0.580 175.186 174.700 -0.158 0.000 1.082 148 T CA 1.205 63.209 62.100 -0.159 0.000 0.968 148 T CB -0.094 68.701 68.868 -0.122 0.000 1.015 148 T HN 0.664 nan 8.240 nan 0.000 0.563 149 K N -0.209 120.096 120.400 -0.158 0.000 2.435 149 K HA 0.700 5.021 4.320 0.001 0.000 0.251 149 K C -1.205 175.232 176.600 -0.272 0.000 0.954 149 K CA -0.901 55.234 56.287 -0.254 0.000 0.820 149 K CB 2.234 34.524 32.500 -0.349 0.000 1.292 149 K HN 0.085 nan 8.250 nan 0.000 0.436 150 c N 1.187 119.559 118.600 -0.380 0.000 2.562 150 c HA 0.644 5.214 4.570 0.001 0.000 0.332 150 c C -1.068 172.735 174.090 -0.479 0.000 1.201 150 c CA -0.813 55.399 56.329 -0.194 0.000 1.803 150 c CB 0.230 42.690 42.510 -0.083 0.000 2.328 150 c HN 0.689 nan 8.230 nan 0.000 0.500 151 Y N -0.501 119.839 120.300 0.067 0.000 2.570 151 Y HA 0.574 5.125 4.550 0.000 0.000 0.345 151 Y C -0.654 175.231 175.900 -0.025 0.000 1.014 151 Y CA -0.910 57.150 58.100 -0.067 0.000 1.063 151 Y CB 0.930 39.244 38.460 -0.244 0.000 1.272 151 Y HN 0.518 nan 8.280 nan 0.000 0.477 152 Y N 1.944 122.246 120.300 0.003 0.000 2.363 152 Y HA 0.426 4.976 4.550 0.001 0.000 0.325 152 Y C -1.540 174.315 175.900 -0.076 0.000 0.984 152 Y CA -2.071 56.097 58.100 0.114 0.000 1.248 152 Y CB 0.465 39.016 38.460 0.152 0.000 1.116 152 Y HN 0.419 nan 8.280 nan 0.000 0.470 153 F N 5.103 125.123 119.950 0.117 0.000 2.406 153 F HA 0.321 4.848 4.527 0.000 0.000 0.358 153 F C 0.197 176.110 175.800 0.189 0.000 1.161 153 F CA -0.903 57.121 58.000 0.041 0.000 1.185 153 F CB -0.057 38.774 39.000 -0.282 0.000 1.421 153 F HN 0.179 nan 8.300 nan 0.000 0.576 154 I N 4.804 125.574 120.570 0.332 0.000 2.588 154 I HA 0.075 4.246 4.170 0.001 0.000 0.283 154 I C 0.287 176.575 176.117 0.285 0.000 1.119 154 I CA 0.007 61.462 61.300 0.258 0.000 1.419 154 I CB 0.883 38.971 38.000 0.146 0.000 1.394 154 I HN 0.425 nan 8.210 nan 0.000 0.562 155 M N 5.784 125.481 119.600 0.162 0.000 2.999 155 M HA 0.225 4.705 4.480 0.001 0.000 0.206 155 M C -0.211 176.132 176.300 0.071 0.000 1.111 155 M CA -0.260 54.944 55.300 -0.160 0.000 0.946 155 M CB -0.944 31.514 32.600 -0.237 0.000 1.330 155 M HN 0.485 nan 8.290 nan 0.000 0.533 156 N N 1.190 120.107 118.700 0.362 0.000 2.711 156 N HA 0.144 4.884 4.740 0.001 0.000 0.263 156 N C -0.686 175.040 175.510 0.361 0.000 1.667 156 N CA -0.167 53.075 53.050 0.321 0.000 0.785 156 N CB 0.773 39.369 38.487 0.181 0.000 1.231 156 N HN 0.200 nan 8.380 nan 0.000 0.503 157 K N 1.563 122.211 120.400 0.415 0.000 2.110 157 K HA -0.089 4.232 4.320 0.001 0.000 0.246 157 K C -0.275 176.377 176.600 0.087 0.000 1.338 157 K CA 0.923 57.215 56.287 0.008 0.000 1.363 157 K CB -0.692 31.675 32.500 -0.222 0.000 0.786 157 K HN 0.581 nan 8.250 nan 0.000 0.466 158 T N -1.508 113.152 114.554 0.178 0.000 2.888 158 T HA 0.275 4.625 4.350 0.001 0.000 0.288 158 T C 0.212 175.103 174.700 0.320 0.000 1.063 158 T CA -1.118 61.093 62.100 0.186 0.000 1.010 158 T CB 1.459 70.418 68.868 0.152 0.000 1.214 158 T HN 0.390 nan 8.240 nan 0.000 0.533 159 T N -0.711 113.986 114.554 0.239 0.000 2.916 159 T HA 0.032 4.383 4.350 0.001 0.000 0.303 159 T C 1.068 175.928 174.700 0.267 0.000 1.025 159 T CA -0.331 61.944 62.100 0.292 0.000 1.142 159 T CB 0.015 68.973 68.868 0.149 0.000 0.947 159 T HN 0.804 nan 8.240 nan 0.000 0.544 160 W N 3.420 124.612 121.300 -0.179 0.000 2.238 160 W HA -0.352 4.309 4.660 0.001 0.000 0.346 160 W C 2.202 178.454 176.519 -0.445 0.000 1.418 160 W CA 2.709 59.396 57.345 -1.096 0.000 1.403 160 W CB -0.963 27.647 29.460 -1.416 0.000 1.083 160 W HN 0.765 nan 8.180 nan 0.000 0.474 161 S N 0.278 116.076 115.700 0.164 0.000 2.559 161 S HA -0.105 4.365 4.470 0.001 0.000 0.250 161 S C 1.652 176.192 174.600 -0.100 0.000 0.977 161 S CA 0.877 59.123 58.200 0.076 0.000 0.958 161 S CB -0.927 62.376 63.200 0.172 0.000 0.751 161 S HN 0.607 nan 8.310 nan 0.000 0.534 162 G N 0.349 109.087 108.800 -0.103 0.000 2.426 162 G HA2 -0.115 3.845 3.960 0.001 0.000 0.214 162 G HA3 -0.115 3.845 3.960 0.001 0.000 0.214 162 G C 1.452 176.280 174.900 -0.120 0.000 1.156 162 G CA 0.679 45.750 45.100 -0.049 0.000 0.802 162 G HN 0.592 nan 8.290 nan 0.000 0.534 163 c N 0.743 119.205 118.600 -0.231 0.000 2.440 163 c HA 0.003 4.573 4.570 0.001 0.000 0.282 163 c C 2.770 176.713 174.090 -0.246 0.000 1.223 163 c CA 1.190 57.382 56.329 -0.227 0.000 1.744 163 c CB -0.870 41.441 42.510 -0.333 0.000 2.061 163 c HN 0.470 nan 8.230 nan 0.000 0.456 164 K N 1.280 121.454 120.400 -0.377 0.000 2.044 164 K HA -0.329 3.991 4.320 0.001 0.000 0.224 164 K C 2.206 178.727 176.600 -0.131 0.000 1.056 164 K CA 2.235 58.375 56.287 -0.246 0.000 0.962 164 K CB -0.798 31.543 32.500 -0.265 0.000 0.730 164 K HN 0.531 nan 8.250 nan 0.000 0.453 165 A N 1.623 124.372 122.820 -0.119 0.000 1.882 165 A HA -0.348 3.973 4.320 0.001 0.000 0.220 165 A C 1.897 179.448 177.584 -0.054 0.000 1.253 165 A CA 2.514 54.509 52.037 -0.070 0.000 0.664 165 A CB -1.270 17.689 19.000 -0.068 0.000 0.838 165 A HN 0.505 nan 8.150 nan 0.000 0.460 166 N N -0.809 117.821 118.700 -0.117 0.000 2.004 166 N HA -0.181 4.560 4.740 0.001 0.000 0.196 166 N C 1.864 177.252 175.510 -0.204 0.000 1.064 166 N CA 1.656 54.566 53.050 -0.233 0.000 0.855 166 N CB -0.532 37.747 38.487 -0.347 0.000 1.056 166 N HN 0.563 nan 8.380 nan 0.000 0.423 167 c N 1.618 120.113 118.600 -0.175 0.000 2.318 167 c HA -0.254 4.317 4.570 0.001 0.000 0.272 167 c C 3.010 177.117 174.090 0.027 0.000 1.156 167 c CA 1.664 57.960 56.329 -0.055 0.000 1.783 167 c CB -1.723 40.761 42.510 -0.042 0.000 2.023 167 c HN 0.648 nan 8.230 nan 0.000 0.437 168 Q N 0.388 120.195 119.800 0.012 0.000 2.096 168 Q HA -0.325 4.016 4.340 0.001 0.000 0.208 168 Q C 2.115 178.184 176.000 0.115 0.000 0.993 168 Q CA 2.430 58.262 55.803 0.047 0.000 0.862 168 Q CB -1.027 27.726 28.738 0.026 0.000 0.915 168 Q HN 0.894 nan 8.270 nan 0.000 0.416 169 H N -0.716 118.370 119.070 0.025 0.000 2.293 169 H HA -0.148 4.408 4.556 0.001 0.000 0.300 169 H C 0.655 176.117 175.328 0.224 0.000 1.082 169 H CA 1.245 57.349 56.048 0.093 0.000 1.308 169 H CB 0.040 29.846 29.762 0.072 0.000 1.375 169 H HN 0.329 nan 8.280 nan 0.000 0.495 170 Y N 1.908 122.093 120.300 -0.191 0.000 2.497 170 Y HA 0.012 4.563 4.550 0.002 0.000 0.345 170 Y C 1.088 176.929 175.900 -0.097 0.000 1.204 170 Y CA 0.281 58.230 58.100 -0.251 0.000 1.265 170 Y CB -0.927 37.355 38.460 -0.297 0.000 1.121 170 Y HN 0.209 nan 8.280 nan 0.000 0.493 171 S N -1.333 114.410 115.700 0.071 0.000 3.214 171 S HA -0.162 4.308 4.470 0.001 0.000 0.342 171 S C 0.143 174.773 174.600 0.051 0.000 1.204 171 S CA 0.890 59.116 58.200 0.043 0.000 0.984 171 S CB -1.846 61.353 63.200 -0.001 0.000 0.975 171 S HN 0.139 nan 8.310 nan 0.000 0.607 172 V N 2.803 122.772 119.914 0.092 0.000 2.483 172 V HA 0.413 4.533 4.120 0.001 0.000 0.297 172 V C -1.826 174.305 176.094 0.060 0.000 1.027 172 V CA -2.052 60.295 62.300 0.080 0.000 0.855 172 V CB 1.851 33.769 31.823 0.159 0.000 0.995 172 V HN 0.014 nan 8.190 nan 0.000 0.424 173 P HA 0.026 nan 4.420 nan 0.000 0.269 173 P C -0.107 177.212 177.300 0.031 0.000 1.205 173 P CA 0.024 63.141 63.100 0.028 0.000 0.780 173 P CB 0.982 32.699 31.700 0.029 0.000 0.858 174 I N 1.611 122.193 120.570 0.020 0.000 2.779 174 I HA 0.113 4.283 4.170 0.001 0.000 0.285 174 I C 0.356 176.533 176.117 0.101 0.000 1.134 174 I CA -0.507 60.806 61.300 0.021 0.000 1.398 174 I CB 0.740 38.685 38.000 -0.090 0.000 1.404 174 I HN 0.142 nan 8.210 nan 0.000 0.587 175 V N 6.030 126.026 119.914 0.136 0.000 3.209 175 V HA -0.007 4.113 4.120 0.001 0.000 0.305 175 V C 0.334 176.596 176.094 0.280 0.000 1.127 175 V CA 0.268 62.674 62.300 0.177 0.000 1.235 175 V CB 0.550 32.504 31.823 0.219 0.000 0.987 175 V HN 0.958 nan 8.190 nan 0.000 0.499 176 K N 6.122 126.585 120.400 0.106 0.000 2.827 176 K HA 0.341 4.661 4.320 0.001 0.000 0.186 176 K C -0.635 175.642 176.600 -0.538 0.000 1.093 176 K CA -0.700 55.458 56.287 -0.215 0.000 0.993 176 K CB 0.358 32.734 32.500 -0.207 0.000 1.199 176 K HN 0.611 nan 8.250 nan 0.000 0.598 177 I N 2.985 123.272 120.570 -0.470 0.000 2.907 177 I HA -0.094 4.077 4.170 0.001 0.000 0.285 177 I C 0.873 176.737 176.117 -0.422 0.000 1.189 177 I CA 0.793 61.964 61.300 -0.214 0.000 1.376 177 I CB 0.119 38.191 38.000 0.119 0.000 1.420 177 I HN 0.756 nan 8.210 nan 0.000 0.544 178 E N 3.699 123.765 120.200 -0.223 0.000 2.447 178 E HA -0.004 4.347 4.350 0.001 0.000 0.195 178 E C -0.678 175.910 176.600 -0.021 0.000 1.028 178 E CA 0.289 56.592 56.400 -0.162 0.000 0.876 178 E CB 0.496 30.134 29.700 -0.103 0.000 0.885 178 E HN 0.910 nan 8.360 nan 0.000 0.500 179 D N -3.086 117.309 120.400 -0.007 0.000 2.694 179 D HA 0.021 4.661 4.640 0.001 0.000 0.260 179 D C 0.082 176.381 176.300 -0.002 0.000 1.250 179 D CA -0.646 53.336 54.000 -0.030 0.000 0.763 179 D CB 0.359 41.128 40.800 -0.051 0.000 1.311 179 D HN -0.139 nan 8.370 nan 0.000 0.420 180 E N 0.309 120.482 120.200 -0.045 0.000 2.038 180 E HA -0.223 4.128 4.350 0.001 0.000 0.195 180 E C 0.780 177.409 176.600 0.047 0.000 1.000 180 E CA 1.444 57.842 56.400 -0.003 0.000 0.803 180 E CB -0.274 29.402 29.700 -0.040 0.000 0.750 180 E HN 0.445 nan 8.360 nan 0.000 0.448 181 D N 0.786 121.213 120.400 0.044 0.000 2.157 181 D HA -0.257 4.383 4.640 0.001 0.000 0.191 181 D C 1.944 178.372 176.300 0.212 0.000 1.004 181 D CA 1.638 55.708 54.000 0.116 0.000 0.854 181 D CB -0.187 40.667 40.800 0.090 0.000 0.936 181 D HN 0.376 nan 8.370 nan 0.000 0.446 182 E N 0.352 120.667 120.200 0.192 0.000 2.005 182 E HA -0.145 4.206 4.350 0.001 0.000 0.191 182 E C 2.321 179.053 176.600 0.220 0.000 0.987 182 E CA 0.236 56.795 56.400 0.265 0.000 0.814 182 E CB -0.214 29.620 29.700 0.224 0.000 0.772 182 E HN 0.058 nan 8.360 nan 0.000 0.453 183 L N 1.800 123.113 121.223 0.149 0.000 2.077 183 L HA -0.324 4.016 4.340 0.001 0.000 0.231 183 L C 2.092 179.018 176.870 0.093 0.000 1.100 183 L CA 2.449 57.364 54.840 0.124 0.000 0.819 183 L CB -0.747 41.375 42.059 0.105 0.000 0.913 183 L HN 0.078 nan 8.230 nan 0.000 0.446 184 K N -0.741 119.711 120.400 0.086 0.000 2.063 184 K HA -0.196 4.124 4.320 0.001 0.000 0.208 184 K C 2.130 178.731 176.600 0.002 0.000 1.048 184 K CA 1.908 58.223 56.287 0.046 0.000 0.928 184 K CB -1.088 31.444 32.500 0.053 0.000 0.713 184 K HN 0.529 nan 8.250 nan 0.000 0.442 185 F N 1.879 121.787 119.950 -0.070 0.000 2.087 185 F HA -0.265 4.262 4.527 0.001 0.000 0.299 185 F C 1.804 177.495 175.800 -0.181 0.000 1.100 185 F CA 1.359 59.228 58.000 -0.219 0.000 1.226 185 F CB -0.420 38.342 39.000 -0.397 0.000 0.983 185 F HN -0.110 nan 8.300 nan 0.000 0.479 186 L N 0.479 121.504 121.223 -0.332 0.000 1.994 186 L HA -0.252 4.089 4.340 0.001 0.000 0.208 186 L C 2.576 179.282 176.870 -0.274 0.000 1.071 186 L CA 2.083 56.712 54.840 -0.351 0.000 0.745 186 L CB -1.369 40.626 42.059 -0.107 0.000 0.892 186 L HN 0.196 nan 8.230 nan 0.000 0.431 187 Q N -0.205 119.509 119.800 -0.144 0.000 1.975 187 Q HA -0.263 4.077 4.340 0.001 0.000 0.205 187 Q C 2.302 178.199 176.000 -0.172 0.000 0.990 187 Q CA 2.062 57.812 55.803 -0.088 0.000 0.845 187 Q CB -0.488 28.237 28.738 -0.021 0.000 0.913 187 Q HN 0.542 nan 8.270 nan 0.000 0.420 188 R N 0.071 120.445 120.500 -0.210 0.000 2.117 188 R HA -0.259 4.081 4.340 0.001 0.000 0.243 188 R C 2.014 178.111 176.300 -0.338 0.000 1.143 188 R CA 2.102 58.066 56.100 -0.225 0.000 0.968 188 R CB -0.752 29.441 30.300 -0.179 0.000 0.863 188 R HN 0.425 nan 8.270 nan 0.000 0.444 189 H N 1.272 119.933 119.070 -0.682 0.000 2.260 189 H HA 0.104 4.660 4.556 0.000 0.000 0.304 189 H C 0.570 175.594 175.328 -0.506 0.000 1.059 189 H CA 1.136 56.733 56.048 -0.752 0.000 1.305 189 H CB -0.377 28.586 29.762 -1.332 0.000 1.388 189 H HN -0.007 nan 8.280 nan 0.000 0.496 190 V N 1.558 121.217 119.914 -0.425 0.000 3.086 190 V HA -0.213 3.908 4.120 0.001 0.000 0.273 190 V C 0.744 176.716 176.094 -0.203 0.000 1.480 190 V CA 0.736 62.864 62.300 -0.287 0.000 1.481 190 V CB -0.105 31.621 31.823 -0.162 0.000 0.944 190 V HN 0.371 nan 8.190 nan 0.000 0.532 191 I N 7.014 127.583 120.570 -0.002 0.000 2.396 191 I HA 0.300 4.471 4.170 0.001 0.000 0.292 191 I C -1.752 174.427 176.117 0.104 0.000 0.999 191 I CA -2.463 58.829 61.300 -0.013 0.000 1.310 191 I CB 1.459 39.441 38.000 -0.030 0.000 1.404 191 I HN 0.529 nan 8.210 nan 0.000 0.496 192 P HA 0.002 nan 4.420 nan 0.000 0.242 192 P C -0.486 176.794 177.300 -0.033 0.000 1.116 192 P CA 0.760 63.859 63.100 -0.001 0.000 0.954 192 P CB 0.312 31.991 31.700 -0.035 0.000 0.908 193 E N 1.893 122.063 120.200 -0.050 0.000 2.429 193 E HA 0.532 4.883 4.350 0.001 0.000 0.277 193 E C -0.773 175.559 176.600 -0.447 0.000 1.130 193 E CA -0.771 55.475 56.400 -0.256 0.000 0.875 193 E CB 0.293 29.833 29.700 -0.268 0.000 1.443 193 E HN 0.195 nan 8.360 nan 0.000 0.444 194 G N 1.191 109.479 108.800 -0.853 0.000 2.394 194 G HA2 0.422 4.382 3.960 0.001 0.000 0.298 194 G HA3 0.422 4.382 3.960 0.001 0.000 0.298 194 G C -1.295 172.884 174.900 -1.202 0.000 1.087 194 G CA 0.222 44.473 45.100 -1.415 0.000 1.035 194 G HN 0.199 nan 8.290 nan 0.000 0.420 195 Y N 1.209 121.279 120.300 -0.383 0.000 2.328 195 Y HA 0.379 4.929 4.550 0.001 0.000 0.337 195 Y C 0.503 176.519 175.900 0.193 0.000 0.966 195 Y CA -1.127 56.953 58.100 -0.034 0.000 1.136 195 Y CB 1.025 39.575 38.460 0.149 0.000 1.170 195 Y HN 0.617 nan 8.280 nan 0.000 0.470 196 W N 5.461 127.018 121.300 0.430 0.000 1.975 196 W HA 0.413 5.074 4.660 0.000 0.000 0.359 196 W C 0.026 176.761 176.519 0.359 0.000 1.363 196 W CA -0.335 57.267 57.345 0.429 0.000 1.376 196 W CB 0.609 30.253 29.460 0.308 0.000 1.231 196 W HN 0.276 nan 8.180 nan 0.000 0.641 197 I N -1.883 119.100 120.570 0.688 0.000 3.149 197 I HA 0.399 4.570 4.170 0.001 0.000 0.310 197 I C 0.567 176.983 176.117 0.498 0.000 1.343 197 I CA -1.133 60.482 61.300 0.525 0.000 0.955 197 I CB 0.633 38.973 38.000 0.566 0.000 1.309 197 I HN 0.620 nan 8.210 nan 0.000 0.478 198 G N 1.881 110.998 108.800 0.528 0.000 2.708 198 G HA2 0.047 4.007 3.960 0.001 0.000 0.210 198 G HA3 0.047 4.007 3.960 0.001 0.000 0.210 198 G C 0.418 175.530 174.900 0.354 0.000 1.141 198 G CA 0.254 45.651 45.100 0.496 0.000 0.788 198 G HN 0.520 nan 8.290 nan 0.000 0.531 199 L N 2.441 123.680 121.223 0.026 0.000 2.278 199 L HA 0.562 4.903 4.340 0.001 0.000 0.287 199 L C 0.143 177.064 176.870 0.086 0.000 1.072 199 L CA -0.589 54.062 54.840 -0.316 0.000 0.819 199 L CB 0.961 42.582 42.059 -0.731 0.000 1.176 199 L HN 0.100 nan 8.230 nan 0.000 0.435 200 S N 3.584 119.242 115.700 -0.070 0.000 2.651 200 S HA 0.509 4.980 4.470 0.001 0.000 0.279 200 S C -1.025 173.117 174.600 -0.764 0.000 1.148 200 S CA -0.791 57.107 58.200 -0.503 0.000 0.837 200 S CB 0.859 63.572 63.200 -0.811 0.000 1.138 200 S HN 0.426 nan 8.310 nan 0.000 0.478 201 Y N 1.681 121.177 120.300 -1.340 0.000 2.308 201 Y HA 0.606 5.156 4.550 0.001 0.000 0.329 201 Y C -0.300 175.192 175.900 -0.680 0.000 1.111 201 Y CA -0.426 56.898 58.100 -1.294 0.000 1.179 201 Y CB 1.030 38.683 38.460 -1.346 0.000 1.201 201 Y HN 0.887 nan 8.280 nan 0.000 0.483 202 D N 3.113 122.930 120.400 -0.971 0.000 2.269 202 D HA 0.328 4.968 4.640 0.001 0.000 0.244 202 D C -0.090 175.694 176.300 -0.860 0.000 0.992 202 D CA -0.437 53.150 54.000 -0.689 0.000 0.894 202 D CB 1.851 42.410 40.800 -0.403 0.000 1.248 202 D HN 0.626 nan 8.370 nan 0.000 0.468 203 K N 0.768 120.861 120.400 -0.513 0.000 2.244 203 K HA 0.148 4.469 4.320 0.001 0.000 0.200 203 K C 1.118 177.567 176.600 -0.252 0.000 1.052 203 K CA 0.201 56.259 56.287 -0.382 0.000 0.980 203 K CB 0.456 32.810 32.500 -0.243 0.000 0.838 203 K HN 0.197 nan 8.250 nan 0.000 0.481 204 K N 1.327 121.604 120.400 -0.205 0.000 2.665 204 K HA 0.019 4.340 4.320 0.001 0.000 0.196 204 K C -0.323 176.199 176.600 -0.132 0.000 1.021 204 K CA 0.549 56.755 56.287 -0.135 0.000 1.066 204 K CB 0.029 32.465 32.500 -0.105 0.000 0.849 204 K HN -0.029 nan 8.250 nan 0.000 0.500 205 K N -0.202 120.086 120.400 -0.187 0.000 2.578 205 K HA 0.055 4.376 4.320 0.001 0.000 0.269 205 K C -0.098 176.373 176.600 -0.215 0.000 0.941 205 K CA -0.468 55.727 56.287 -0.153 0.000 0.847 205 K CB 1.194 33.609 32.500 -0.142 0.000 1.397 205 K HN -0.138 nan 8.250 nan 0.000 0.422 206 K N 0.655 121.000 120.400 -0.092 0.000 2.365 206 K HA 0.041 4.361 4.320 0.001 0.000 0.197 206 K C -0.114 176.542 176.600 0.093 0.000 1.042 206 K CA 0.635 56.913 56.287 -0.015 0.000 0.987 206 K CB 0.171 32.714 32.500 0.071 0.000 0.779 206 K HN 0.428 nan 8.250 nan 0.000 0.484 207 E N 0.158 120.389 120.200 0.052 0.000 3.218 207 E HA 0.157 4.508 4.350 0.001 0.000 0.265 207 E C -0.917 175.798 176.600 0.193 0.000 1.393 207 E CA -0.785 55.742 56.400 0.212 0.000 1.160 207 E CB 0.256 30.049 29.700 0.154 0.000 1.272 207 E HN 0.079 nan 8.360 nan 0.000 0.720 208 W N -0.604 120.735 121.300 0.064 0.000 2.689 208 W HA 0.656 5.316 4.660 0.000 0.000 0.340 208 W C -0.554 175.918 176.519 -0.079 0.000 1.060 208 W CA -0.259 57.086 57.345 0.001 0.000 1.218 208 W CB 1.918 31.354 29.460 -0.040 0.000 1.410 208 W HN 0.580 nan 8.180 nan 0.000 0.528 209 A N 1.461 124.311 122.820 0.049 0.000 2.610 209 A HA 0.752 5.072 4.320 0.001 0.000 0.291 209 A C -2.263 175.269 177.584 -0.087 0.000 1.086 209 A CA -0.999 51.042 52.037 0.006 0.000 0.677 209 A CB 0.398 19.448 19.000 0.082 0.000 1.278 209 A HN 0.545 nan 8.150 nan 0.000 0.414 210 W N 0.852 122.250 121.300 0.164 0.000 2.376 210 W HA 0.496 5.156 4.660 0.001 0.000 0.322 210 W C 1.189 177.786 176.519 0.130 0.000 1.160 210 W CA -0.291 57.155 57.345 0.169 0.000 1.218 210 W CB 0.267 29.816 29.460 0.147 0.000 1.205 210 W HN 0.640 nan 8.180 nan 0.000 0.559 211 I N 0.754 121.523 120.570 0.331 0.000 2.367 211 I HA -0.297 3.873 4.170 0.001 0.000 0.256 211 I C 0.158 176.383 176.117 0.180 0.000 1.132 211 I CA 1.495 62.924 61.300 0.215 0.000 1.397 211 I CB -0.601 37.507 38.000 0.181 0.000 1.074 211 I HN 0.211 nan 8.210 nan 0.000 0.435 212 D N 0.901 121.433 120.400 0.221 0.000 2.620 212 D HA 0.382 5.022 4.640 0.001 0.000 0.252 212 D C -0.658 175.739 176.300 0.161 0.000 1.207 212 D CA -0.359 53.731 54.000 0.151 0.000 0.884 212 D CB 1.467 42.325 40.800 0.098 0.000 1.262 212 D HN 0.002 nan 8.370 nan 0.000 0.552 219 F N 2.067 122.007 119.950 -0.017 0.000 2.705 219 F HA 0.228 4.755 4.527 0.000 0.000 0.355 219 F C -0.658 175.162 175.800 0.033 0.000 1.172 219 F CA 0.109 58.115 58.000 0.011 0.000 1.332 219 F CB 0.169 39.167 39.000 -0.002 0.000 1.621 219 F HN 0.656 nan 8.300 nan 0.000 0.605 220 D N 2.145 122.721 120.400 0.294 0.000 2.747 220 D HA 0.341 4.981 4.640 0.001 0.000 0.218 220 D C -1.207 175.232 176.300 0.233 0.000 1.230 220 D CA -0.355 53.766 54.000 0.202 0.000 0.774 220 D CB 1.298 42.194 40.800 0.159 0.000 1.667 220 D HN 0.135 nan 8.370 nan 0.000 0.499 221 M N 0.600 120.305 119.600 0.177 0.000 2.683 221 M HA 0.575 5.056 4.480 0.001 0.000 0.274 221 M C -0.266 176.087 176.300 0.089 0.000 1.272 221 M CA -1.118 54.275 55.300 0.155 0.000 0.833 221 M CB 0.400 33.087 32.600 0.144 0.000 1.708 221 M HN 0.126 nan 8.290 nan 0.000 0.463 228 K N 3.551 123.752 120.400 -0.331 0.000 2.118 228 K HA 0.723 5.044 4.320 0.001 0.000 0.267 228 K C -0.094 176.146 176.600 -0.601 0.000 0.991 228 K CA 0.543 56.573 56.287 -0.428 0.000 0.916 228 K CB 1.385 33.876 32.500 -0.015 0.000 1.041 228 K HN 0.762 nan 8.250 nan 0.000 0.455 229 S N 3.338 118.803 115.700 -0.392 0.000 4.193 229 S HA 0.215 4.686 4.470 0.001 0.000 0.211 229 S C -0.130 174.130 174.600 -0.566 0.000 1.162 229 S CA -0.579 57.357 58.200 -0.441 0.000 1.039 229 S CB 0.225 63.163 63.200 -0.438 0.000 1.371 229 S HN 0.807 nan 8.310 nan 0.000 0.550 230 R N -0.128 120.085 120.500 -0.477 0.000 3.529 230 R HA 0.456 4.796 4.340 0.001 0.000 0.278 230 R C -0.216 175.920 176.300 -0.274 0.000 0.963 230 R CA 0.323 56.025 56.100 -0.665 0.000 0.863 230 R CB -0.079 29.982 30.300 -0.399 0.000 1.335 230 R HN 1.407 nan 8.270 nan 0.000 0.543 231 G N 0.266 108.851 108.800 -0.358 0.000 2.460 231 G HA2 0.010 3.970 3.960 0.001 0.000 0.207 231 G HA3 0.010 3.970 3.960 0.001 0.000 0.207 231 G C -1.098 173.549 174.900 -0.421 0.000 1.170 231 G CA -0.319 44.634 45.100 -0.245 0.000 1.151 231 G HN 1.064 nan 8.290 nan 0.000 0.575 232 c N -1.439 117.087 118.600 -0.124 0.000 3.288 232 c HA 0.806 5.377 4.570 0.001 0.000 0.318 232 c C 0.145 174.483 174.090 0.413 0.000 1.356 232 c CA 0.116 56.345 56.329 -0.167 0.000 1.359 232 c CB 1.189 43.147 42.510 -0.919 0.000 1.688 232 c HN 1.621 nan 8.230 nan 0.000 0.467 233 V N 2.349 122.570 119.914 0.513 0.000 2.630 233 V HA 0.865 4.985 4.120 0.001 0.000 0.305 233 V C -0.742 175.824 176.094 0.788 0.000 1.046 233 V CA -0.339 62.240 62.300 0.465 0.000 0.934 233 V CB 1.433 33.344 31.823 0.147 0.000 1.003 233 V HN 0.844 nan 8.190 nan 0.000 0.451 234 F N 5.233 125.502 119.950 0.532 0.000 2.507 234 F HA 0.771 5.299 4.527 0.000 0.000 0.327 234 F C -1.067 174.869 175.800 0.227 0.000 1.068 234 F CA -1.164 57.059 58.000 0.371 0.000 0.965 234 F CB 1.681 40.724 39.000 0.072 0.000 1.192 234 F HN 0.633 nan 8.300 nan 0.000 0.476 235 L N 3.770 125.339 121.223 0.576 0.000 2.322 235 L HA 0.670 5.010 4.340 0.001 0.000 0.281 235 L C -0.654 176.521 176.870 0.509 0.000 1.014 235 L CA -0.353 54.740 54.840 0.421 0.000 0.815 235 L CB 1.618 43.891 42.059 0.357 0.000 1.247 235 L HN 1.051 nan 8.230 nan 0.000 0.421 236 S N 3.141 119.089 115.700 0.414 0.000 2.671 236 S HA 0.454 4.924 4.470 0.001 0.000 0.299 236 S C 0.437 175.151 174.600 0.189 0.000 1.116 236 S CA -0.832 57.555 58.200 0.312 0.000 0.912 236 S CB 1.675 65.111 63.200 0.394 0.000 1.130 236 S HN 0.676 nan 8.310 nan 0.000 0.501 237 K N 0.092 120.567 120.400 0.125 0.000 2.442 237 K HA 0.101 4.421 4.320 0.001 0.000 0.198 237 K C 1.371 178.001 176.600 0.049 0.000 1.042 237 K CA 1.316 57.639 56.287 0.060 0.000 0.958 237 K CB -1.019 31.494 32.500 0.023 0.000 0.766 237 K HN 0.638 nan 8.250 nan 0.000 0.474 238 A N 1.581 124.448 122.820 0.078 0.000 1.920 238 A HA 0.122 4.442 4.320 0.001 0.000 0.209 238 A C 0.866 178.487 177.584 0.061 0.000 1.229 238 A CA 0.625 52.700 52.037 0.063 0.000 0.671 238 A CB 0.130 19.174 19.000 0.074 0.000 0.886 238 A HN 0.520 nan 8.150 nan 0.000 0.461 239 R N -1.044 119.505 120.500 0.082 0.000 3.012 239 R HA 0.415 4.755 4.340 0.001 0.000 0.287 239 R C -1.004 175.285 176.300 -0.017 0.000 0.990 239 R CA -0.394 55.726 56.100 0.034 0.000 0.839 239 R CB -0.069 30.233 30.300 0.003 0.000 1.317 239 R HN 0.516 nan 8.270 nan 0.000 0.518 240 I N -1.338 119.191 120.570 -0.068 0.000 3.021 240 I HA 0.658 4.828 4.170 0.001 0.000 0.303 240 I C -0.317 175.555 176.117 -0.408 0.000 1.044 240 I CA -0.350 60.839 61.300 -0.185 0.000 1.266 240 I CB 1.451 39.436 38.000 -0.024 0.000 1.447 240 I HN 0.819 nan 8.210 nan 0.000 0.593 241 E N 1.951 121.775 120.200 -0.626 0.000 2.405 241 E HA 0.103 4.453 4.350 0.001 0.000 0.283 241 E C -2.024 174.332 176.600 -0.407 0.000 1.140 241 E CA -0.623 55.439 56.400 -0.564 0.000 0.904 241 E CB 1.632 30.948 29.700 -0.640 0.000 1.209 241 E HN 0.872 nan 8.360 nan 0.000 0.428 242 D N 1.274 121.557 120.400 -0.196 0.000 2.451 242 D HA 0.637 5.278 4.640 0.001 0.000 0.259 242 D C 0.253 176.669 176.300 0.193 0.000 1.201 242 D CA -0.078 53.952 54.000 0.051 0.000 1.028 242 D CB 1.657 42.464 40.800 0.012 0.000 1.095 242 D HN 0.478 nan 8.370 nan 0.000 0.539 243 T N -1.863 112.847 114.554 0.259 0.000 2.638 243 T HA 0.025 4.376 4.350 0.001 0.000 0.259 243 T C -1.839 172.985 174.700 0.206 0.000 1.878 243 T CA -0.746 61.484 62.100 0.217 0.000 0.988 243 T CB -0.515 68.509 68.868 0.260 0.000 2.176 243 T HN 0.451 nan 8.240 nan 0.000 0.475 244 D N 0.501 120.981 120.400 0.133 0.000 2.474 244 D HA 0.050 4.690 4.640 0.001 0.000 0.232 244 D C 1.274 177.663 176.300 0.148 0.000 1.177 244 D CA 0.372 54.419 54.000 0.077 0.000 0.876 244 D CB 0.451 41.279 40.800 0.047 0.000 1.208 244 D HN 0.665 nan 8.370 nan 0.000 0.464 245 c N 0.528 119.113 118.600 -0.025 0.000 2.799 245 c HA 0.052 4.623 4.570 0.001 0.000 0.267 245 c C 1.707 175.837 174.090 0.067 0.000 1.257 245 c CA -0.477 55.777 56.329 -0.125 0.000 1.702 245 c CB -0.939 41.336 42.510 -0.391 0.000 1.934 245 c HN 0.599 nan 8.230 nan 0.000 0.594 246 N N 1.152 119.892 118.700 0.066 0.000 2.398 246 N HA 0.069 4.809 4.740 0.001 0.000 0.188 246 N C 0.184 175.745 175.510 0.084 0.000 1.122 246 N CA -0.019 53.072 53.050 0.068 0.000 0.866 246 N CB 0.334 38.834 38.487 0.021 0.000 0.970 246 N HN 0.412 nan 8.380 nan 0.000 0.462 247 I N 3.467 124.104 120.570 0.111 0.000 2.396 247 I HA 0.126 4.297 4.170 0.001 0.000 0.289 247 I C -2.197 173.857 176.117 -0.104 0.000 1.056 247 I CA -2.969 58.296 61.300 -0.058 0.000 1.365 247 I CB 0.429 38.291 38.000 -0.231 0.000 1.407 247 I HN -0.103 nan 8.210 nan 0.000 0.509 248 P HA -0.030 nan 4.420 nan 0.000 0.258 248 P C -1.368 175.825 177.300 -0.178 0.000 1.187 248 P CA 0.926 63.985 63.100 -0.068 0.000 0.767 248 P CB -0.164 31.501 31.700 -0.058 0.000 0.770 249 Y N 1.225 121.418 120.300 -0.178 0.000 2.728 249 Y HA 0.345 4.896 4.550 0.001 0.000 0.330 249 Y C 0.282 175.979 175.900 -0.338 0.000 1.234 249 Y CA -1.422 56.301 58.100 -0.629 0.000 1.070 249 Y CB 1.776 39.420 38.460 -1.359 0.000 1.300 249 Y HN 0.188 nan 8.280 nan 0.000 0.467 250 Y N 0.375 120.630 120.300 -0.074 0.000 2.352 250 Y HA 0.379 4.930 4.550 0.001 0.000 0.326 250 Y C 0.114 176.210 175.900 0.326 0.000 1.166 250 Y CA -0.842 57.299 58.100 0.069 0.000 1.182 250 Y CB 1.098 39.438 38.460 -0.201 0.000 1.216 250 Y HN 0.356 nan 8.280 nan 0.000 0.474 251 c N 2.920 121.849 118.600 0.548 0.000 2.328 251 c HA 0.630 5.200 4.570 0.001 0.000 0.378 251 c C 0.058 174.355 174.090 0.345 0.000 1.249 251 c CA -0.719 55.867 56.329 0.430 0.000 2.204 251 c CB 0.586 43.236 42.510 0.235 0.000 2.218 251 c HN 0.647 nan 8.230 nan 0.000 0.564 252 I N 1.381 122.060 120.570 0.181 0.000 2.642 252 I HA 0.170 4.341 4.170 0.001 0.000 0.273 252 I C -0.365 175.762 176.117 0.018 0.000 1.208 252 I CA 0.044 61.312 61.300 -0.055 0.000 1.037 252 I CB 0.427 38.364 38.000 -0.106 0.000 1.253 252 I HN 0.677 nan 8.210 nan 0.000 0.504 253 c N 2.593 121.219 118.600 0.042 0.000 2.480 253 c HA 0.898 5.469 4.570 0.001 0.000 0.344 253 c C 1.045 175.149 174.090 0.023 0.000 1.380 253 c CA -0.252 56.121 56.329 0.073 0.000 2.386 253 c CB 0.829 43.424 42.510 0.142 0.000 2.210 253 c HN 0.914 nan 8.230 nan 0.000 0.640 254 G N 0.538 109.319 108.800 -0.031 0.000 2.455 254 G HA2 0.496 4.456 3.960 0.001 0.000 0.298 254 G HA3 0.496 4.456 3.960 0.001 0.000 0.298 254 G C -1.459 173.325 174.900 -0.194 0.000 1.349 254 G CA -0.589 44.377 45.100 -0.223 0.000 1.220 254 G HN 0.915 nan 8.290 nan 0.000 0.598 255 K N 1.159 121.424 120.400 -0.224 0.000 2.110 255 K HA 0.768 5.089 4.320 0.001 0.000 0.263 255 K C 0.010 176.487 176.600 -0.206 0.000 0.975 255 K CA -0.808 55.378 56.287 -0.169 0.000 0.895 255 K CB 1.659 34.075 32.500 -0.140 0.000 1.060 255 K HN 0.266 nan 8.250 nan 0.000 0.448 256 K N 2.527 122.837 120.400 -0.150 0.000 2.098 256 K HA 0.349 4.670 4.320 0.001 0.000 0.257 256 K C -1.158 175.365 176.600 -0.129 0.000 0.999 256 K CA -0.535 55.667 56.287 -0.142 0.000 0.924 256 K CB 0.658 33.097 32.500 -0.101 0.000 1.028 256 K HN 0.503 nan 8.250 nan 0.000 0.466 257 L N 2.405 123.552 121.223 -0.125 0.000 2.334 257 L HA 0.377 4.717 4.340 0.001 0.000 0.276 257 L C -0.052 176.769 176.870 -0.082 0.000 1.014 257 L CA 0.322 55.093 54.840 -0.115 0.000 0.815 257 L CB 1.943 43.915 42.059 -0.145 0.000 1.268 257 L HN 0.810 nan 8.230 nan 0.000 0.428 258 D N 0.692 121.054 120.400 -0.062 0.000 2.498 258 D HA 0.132 4.773 4.640 0.001 0.000 0.223 258 D C 0.724 177.017 176.300 -0.012 0.000 1.125 258 D CA 0.197 54.175 54.000 -0.036 0.000 0.835 258 D CB 1.565 42.347 40.800 -0.031 0.000 1.086 258 D HN 0.382 nan 8.370 nan 0.000 0.510 259 K N -0.422 119.973 120.400 -0.008 0.000 4.260 259 K HA 0.432 4.752 4.320 0.001 0.000 0.295 259 K C -0.478 176.190 176.600 0.114 0.000 1.029 259 K CA -0.398 55.919 56.287 0.049 0.000 1.752 259 K CB 1.222 33.749 32.500 0.045 0.000 3.226 259 K HN -0.059 nan 8.250 nan 0.000 0.891 260 F N 0.000 119.925 119.950 -0.041 0.000 2.286 260 F HA 0.000 4.528 4.527 0.001 0.000 0.279 260 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 260 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574