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 3g28_1_A DATA FIRST_RESID 150 DATA SEQUENCE AGPWADIMQG PSESFVDFAN RLIKAVEGSN LPPSARAPVI IDCFRQKSQP DATA SEQUENCE DIQQLIRTAP STLTTPGEII KYVLDRQ 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 150 A HA 0.000 nan 4.320 nan 0.000 0.000 150 A C 0.000 177.618 177.584 0.057 0.000 0.000 150 A CA 0.000 52.067 52.037 0.050 0.000 0.000 150 A CB 0.000 19.025 19.000 0.042 0.000 0.000 151 G N 1.034 109.874 108.800 0.067 0.000 2.483 151 G HA2 0.506 4.490 3.960 0.040 0.000 0.248 151 G HA3 0.506 4.490 3.960 0.040 0.000 0.248 151 G C -2.468 172.482 174.900 0.084 0.000 1.248 151 G CA -0.626 44.513 45.100 0.064 0.000 0.838 151 G HN 0.373 nan 8.290 nan 0.000 0.566 152 P HA 0.030 nan 4.420 nan 0.000 0.271 152 P C 1.194 178.460 177.300 -0.057 0.000 1.380 152 P CA -0.577 62.491 63.100 -0.054 0.000 0.992 152 P CB 0.103 31.748 31.700 -0.091 0.000 1.230 153 W N 3.221 124.523 121.300 0.004 0.000 2.350 153 W HA -0.137 4.545 4.660 0.035 0.000 0.289 153 W C 0.594 177.126 176.519 0.022 0.000 1.215 153 W CA 0.944 58.291 57.345 0.003 0.000 1.236 153 W CB -1.596 27.854 29.460 -0.016 0.000 1.130 153 W HN 0.270 nan 8.180 nan 0.000 0.541 154 A N 0.790 123.143 122.820 -0.779 0.000 2.238 154 A HA -0.040 4.304 4.320 0.040 0.000 0.208 154 A C 1.327 178.773 177.584 -0.230 0.000 1.177 154 A CA 1.186 52.832 52.037 -0.650 0.000 0.804 154 A CB -0.538 17.797 19.000 -1.109 0.000 0.823 154 A HN 0.127 nan 8.150 nan 0.000 0.482 155 D N -0.572 119.743 120.400 -0.141 0.000 2.360 155 D HA 0.186 4.850 4.640 0.040 0.000 0.210 155 D C 0.230 176.556 176.300 0.044 0.000 1.047 155 D CA 0.138 54.108 54.000 -0.050 0.000 0.854 155 D CB 0.214 40.983 40.800 -0.052 0.000 0.936 155 D HN 0.409 nan 8.370 nan 0.000 0.514 156 I N 2.257 122.893 120.570 0.110 0.000 2.471 156 I HA 0.133 4.327 4.170 0.040 0.000 0.286 156 I C 0.353 176.660 176.117 0.316 0.000 1.079 156 I CA 0.007 61.427 61.300 0.201 0.000 1.398 156 I CB 0.337 38.464 38.000 0.212 0.000 1.403 156 I HN -0.170 nan 8.210 nan 0.000 0.530 157 M N 4.979 124.729 119.600 0.250 0.000 2.484 157 M HA 0.439 4.942 4.480 0.040 0.000 0.289 157 M C -0.875 175.398 176.300 -0.045 0.000 1.206 157 M CA -0.883 54.477 55.300 0.099 0.000 0.892 157 M CB 1.840 34.449 32.600 0.015 0.000 1.712 157 M HN 0.403 nan 8.290 nan 0.000 0.462 158 Q N 1.679 121.161 119.800 -0.529 0.000 2.271 158 Q HA 0.406 4.770 4.340 0.040 0.000 0.273 158 Q C 0.037 175.945 176.000 -0.153 0.000 1.051 158 Q CA 0.190 55.736 55.803 -0.427 0.000 0.901 158 Q CB 0.892 29.194 28.738 -0.727 0.000 1.174 158 Q HN 0.941 nan 8.270 nan 0.000 0.385 159 G N 4.059 112.835 108.800 -0.039 0.000 2.599 159 G HA2 0.198 4.182 3.960 0.040 0.000 0.264 159 G HA3 0.198 4.182 3.960 0.040 0.000 0.264 159 G C -1.754 173.134 174.900 -0.021 0.000 1.200 159 G CA -1.061 44.029 45.100 -0.018 0.000 0.896 159 G HN 0.640 nan 8.290 nan 0.000 0.536 160 P HA -0.054 nan 4.420 nan 0.000 0.223 160 P C 1.418 178.717 177.300 -0.001 0.000 1.151 160 P CA 1.373 64.467 63.100 -0.011 0.000 0.787 160 P CB 0.342 32.037 31.700 -0.009 0.000 0.788 161 S N -2.287 113.416 115.700 0.005 0.000 2.554 161 S HA 0.142 4.636 4.470 0.040 0.000 0.226 161 S C 0.532 175.144 174.600 0.020 0.000 0.980 161 S CA -0.484 57.723 58.200 0.011 0.000 0.939 161 S CB -0.308 62.899 63.200 0.011 0.000 0.832 161 S HN 0.063 nan 8.310 nan 0.000 0.486 162 E N 2.467 122.681 120.200 0.024 0.000 2.216 162 E HA 0.424 4.798 4.350 0.040 0.000 0.279 162 E C -0.197 176.437 176.600 0.056 0.000 0.997 162 E CA -0.520 55.905 56.400 0.042 0.000 0.817 162 E CB 1.293 31.025 29.700 0.054 0.000 1.096 162 E HN 0.482 nan 8.360 nan 0.000 0.393 163 S N 3.367 119.107 115.700 0.066 0.000 2.593 163 S HA 0.021 4.515 4.470 0.040 0.000 0.269 163 S C 0.877 175.563 174.600 0.144 0.000 1.334 163 S CA -0.639 57.617 58.200 0.094 0.000 1.015 163 S CB 0.650 63.895 63.200 0.076 0.000 0.912 163 S HN 0.655 nan 8.310 nan 0.000 0.541 164 F N 2.021 121.998 119.950 0.044 0.000 2.126 164 F HA -0.098 4.429 4.527 0.001 0.000 0.299 164 F C 2.243 178.098 175.800 0.092 0.000 1.096 164 F CA 1.862 59.912 58.000 0.084 0.000 1.255 164 F CB -0.654 38.349 39.000 0.006 0.000 0.997 164 F HN 0.467 nan 8.300 nan 0.000 0.479 165 V N 0.250 120.169 119.914 0.007 0.000 2.427 165 V HA -0.260 3.884 4.120 0.040 0.000 0.248 165 V C 1.906 177.924 176.094 -0.125 0.000 1.051 165 V CA 2.528 64.767 62.300 -0.101 0.000 1.048 165 V CB -0.544 31.291 31.823 0.021 0.000 0.666 165 V HN 0.294 nan 8.190 nan 0.000 0.456 166 D N -0.436 119.940 120.400 -0.039 0.000 2.117 166 D HA -0.175 4.489 4.640 0.040 0.000 0.197 166 D C 1.815 178.100 176.300 -0.025 0.000 0.987 166 D CA 1.660 55.650 54.000 -0.017 0.000 0.829 166 D CB -0.367 40.449 40.800 0.026 0.000 0.961 166 D HN 0.586 nan 8.370 nan 0.000 0.460 167 F N 1.689 121.537 119.950 -0.169 0.000 2.102 167 F HA -0.116 4.426 4.527 0.025 0.000 0.298 167 F C 2.110 177.789 175.800 -0.203 0.000 1.105 167 F CA 1.643 59.543 58.000 -0.168 0.000 1.239 167 F CB -0.493 38.399 39.000 -0.180 0.000 0.991 167 F HN -0.058 nan 8.300 nan 0.000 0.474 168 A N 0.844 123.178 122.820 -0.811 0.000 1.908 168 A HA -0.229 4.115 4.320 0.040 0.000 0.218 168 A C 2.044 179.435 177.584 -0.321 0.000 1.181 168 A CA 1.993 53.600 52.037 -0.717 0.000 0.627 168 A CB -1.024 17.526 19.000 -0.749 0.000 0.818 168 A HN 0.550 nan 8.150 nan 0.000 0.445 169 N N -0.240 118.322 118.700 -0.230 0.000 2.142 169 N HA -0.109 4.655 4.740 0.040 0.000 0.186 169 N C 1.836 177.280 175.510 -0.109 0.000 1.023 169 N CA 1.296 54.274 53.050 -0.120 0.000 0.852 169 N CB -0.449 37.993 38.487 -0.075 0.000 0.998 169 N HN 0.512 nan 8.380 nan 0.000 0.424 170 R N 0.282 120.711 120.500 -0.118 0.000 2.073 170 R HA -0.086 4.278 4.340 0.040 0.000 0.234 170 R C 2.101 178.352 176.300 -0.082 0.000 1.134 170 R CA 0.863 56.923 56.100 -0.067 0.000 0.952 170 R CB -0.670 29.620 30.300 -0.016 0.000 0.850 170 R HN 0.166 nan 8.270 nan 0.000 0.433 171 L N 1.224 122.329 121.223 -0.197 0.000 2.017 171 L HA -0.146 4.218 4.340 0.040 0.000 0.208 171 L C 2.066 178.872 176.870 -0.108 0.000 1.073 171 L CA 1.703 56.445 54.840 -0.163 0.000 0.745 171 L CB -0.303 41.529 42.059 -0.379 0.000 0.894 171 L HN 0.123 nan 8.230 nan 0.000 0.432 172 I N -0.609 119.882 120.570 -0.131 0.000 2.315 172 I HA -0.286 3.908 4.170 0.040 0.000 0.248 172 I C 2.565 178.635 176.117 -0.078 0.000 1.117 172 I CA 1.367 62.601 61.300 -0.111 0.000 1.404 172 I CB -0.411 37.538 38.000 -0.085 0.000 1.071 172 I HN 0.337 nan 8.210 nan 0.000 0.419 173 K N 1.437 121.803 120.400 -0.056 0.000 2.032 173 K HA -0.233 4.111 4.320 0.040 0.000 0.209 173 K C 2.200 178.792 176.600 -0.014 0.000 1.048 173 K CA 1.728 57.996 56.287 -0.032 0.000 0.927 173 K CB -0.128 32.359 32.500 -0.021 0.000 0.712 173 K HN 0.298 nan 8.250 nan 0.000 0.441 174 A N 0.534 123.359 122.820 0.009 0.000 1.902 174 A HA -0.107 4.237 4.320 0.040 0.000 0.217 174 A C 2.246 179.856 177.584 0.044 0.000 1.181 174 A CA 1.647 53.725 52.037 0.069 0.000 0.623 174 A CB -0.613 18.472 19.000 0.142 0.000 0.818 174 A HN 0.188 nan 8.150 nan 0.000 0.443 175 V N 0.349 120.234 119.914 -0.048 0.000 2.358 175 V HA -0.191 3.953 4.120 0.040 0.000 0.246 175 V C 2.478 178.466 176.094 -0.176 0.000 1.047 175 V CA 2.039 64.206 62.300 -0.220 0.000 1.035 175 V CB -0.673 30.965 31.823 -0.307 0.000 0.658 175 V HN 0.523 nan 8.190 nan 0.000 0.452 176 E N 0.527 120.659 120.200 -0.112 0.000 2.204 176 E HA -0.102 4.272 4.350 0.040 0.000 0.194 176 E C 2.203 178.769 176.600 -0.057 0.000 0.989 176 E CA 1.280 57.627 56.400 -0.088 0.000 0.824 176 E CB -0.359 29.300 29.700 -0.068 0.000 0.756 176 E HN 0.626 nan 8.360 nan 0.000 0.477 177 G N 1.327 110.108 108.800 -0.031 0.000 2.985 177 G HA2 -0.063 3.921 3.960 0.040 0.000 0.209 177 G HA3 -0.063 3.921 3.960 0.040 0.000 0.209 177 G C 0.871 175.778 174.900 0.012 0.000 1.165 177 G CA 0.432 45.529 45.100 -0.005 0.000 0.776 177 G HN 0.269 nan 8.290 nan 0.000 0.541 178 S N 0.559 116.256 115.700 -0.004 0.000 2.661 178 S HA 0.179 4.673 4.470 0.040 0.000 0.265 178 S C 1.202 175.807 174.600 0.009 0.000 1.225 178 S CA 0.052 58.276 58.200 0.040 0.000 0.986 178 S CB 0.950 64.148 63.200 -0.003 0.000 1.008 178 S HN 0.203 nan 8.310 nan 0.000 0.565 179 N N -0.107 118.622 118.700 0.049 0.000 2.383 179 N HA 0.095 4.859 4.740 0.040 0.000 0.192 179 N C -0.018 175.488 175.510 -0.006 0.000 1.141 179 N CA -0.047 53.019 53.050 0.028 0.000 0.851 179 N CB -0.821 37.701 38.487 0.058 0.000 0.976 179 N HN 0.587 nan 8.380 nan 0.000 0.465 180 L N 0.644 121.825 121.223 -0.069 0.000 2.461 180 L HA 0.260 4.624 4.340 0.040 0.000 0.272 180 L C -1.761 175.052 176.870 -0.095 0.000 1.197 180 L CA -1.742 53.029 54.840 -0.115 0.000 0.836 180 L CB 0.033 41.925 42.059 -0.278 0.000 1.105 180 L HN -0.039 nan 8.230 nan 0.000 0.477 181 P HA 0.045 nan 4.420 nan 0.000 0.266 181 P C -2.078 175.171 177.300 -0.086 0.000 1.195 181 P CA -0.963 62.098 63.100 -0.064 0.000 0.768 181 P CB 0.101 31.770 31.700 -0.051 0.000 0.838 182 P HA -0.244 nan 4.420 nan 0.000 0.216 182 P C 1.431 178.681 177.300 -0.084 0.000 1.154 182 P CA 1.960 65.013 63.100 -0.077 0.000 0.865 182 P CB -0.261 31.405 31.700 -0.056 0.000 0.789 183 S N -1.273 114.384 115.700 -0.071 0.000 2.481 183 S HA 0.040 4.534 4.470 0.040 0.000 0.231 183 S C 1.917 176.465 174.600 -0.087 0.000 0.996 183 S CA 0.798 58.957 58.200 -0.069 0.000 0.942 183 S CB -1.043 62.127 63.200 -0.051 0.000 0.768 183 S HN 0.116 nan 8.310 nan 0.000 0.520 184 A N 1.917 124.674 122.820 -0.105 0.000 2.123 184 A HA 0.200 4.544 4.320 0.040 0.000 0.214 184 A C 2.289 179.759 177.584 -0.190 0.000 1.152 184 A CA 0.280 52.237 52.037 -0.133 0.000 0.728 184 A CB -0.350 18.567 19.000 -0.138 0.000 0.814 184 A HN 0.532 nan 8.150 nan 0.000 0.464 185 R N -0.105 120.279 120.500 -0.193 0.000 2.070 185 R HA -0.113 4.251 4.340 0.040 0.000 0.233 185 R C 2.512 178.675 176.300 -0.229 0.000 1.137 185 R CA 1.399 57.356 56.100 -0.239 0.000 0.945 185 R CB -0.516 29.665 30.300 -0.199 0.000 0.845 185 R HN 0.465 nan 8.270 nan 0.000 0.430 186 A N 1.744 124.459 122.820 -0.174 0.000 1.877 186 A HA -0.083 4.261 4.320 0.040 0.000 0.216 186 A C -0.452 177.027 177.584 -0.175 0.000 1.186 186 A CA 1.162 53.098 52.037 -0.168 0.000 0.620 186 A CB -1.393 17.538 19.000 -0.115 0.000 0.822 186 A HN 0.210 nan 8.150 nan 0.000 0.443 187 P HA -0.074 nan 4.420 nan 0.000 0.217 187 P C 1.664 178.884 177.300 -0.134 0.000 1.150 187 P CA 1.117 64.148 63.100 -0.115 0.000 0.832 187 P CB -0.237 31.413 31.700 -0.083 0.000 0.787 188 V N 0.032 119.834 119.914 -0.187 0.000 2.343 188 V HA -0.224 3.920 4.120 0.040 0.000 0.247 188 V C 2.546 178.510 176.094 -0.216 0.000 1.051 188 V CA 1.569 63.741 62.300 -0.213 0.000 1.036 188 V CB -1.037 30.530 31.823 -0.426 0.000 0.654 188 V HN 0.000 nan 8.190 nan 0.000 0.451 189 I N -0.593 119.787 120.570 -0.316 0.000 2.179 189 I HA -0.245 3.949 4.170 0.040 0.000 0.242 189 I C 2.331 178.076 176.117 -0.620 0.000 1.088 189 I CA 1.390 62.395 61.300 -0.492 0.000 1.357 189 I CB -0.350 37.313 38.000 -0.561 0.000 1.051 189 I HN 0.209 nan 8.210 nan 0.000 0.409 190 I N 0.688 121.018 120.570 -0.400 0.000 2.163 190 I HA -0.299 3.895 4.170 0.040 0.000 0.243 190 I C 2.132 178.236 176.117 -0.023 0.000 1.085 190 I CA 1.820 62.994 61.300 -0.210 0.000 1.347 190 I CB -1.236 36.707 38.000 -0.095 0.000 1.044 190 I HN 0.275 nan 8.210 nan 0.000 0.408 191 D N 0.195 120.585 120.400 -0.018 0.000 2.144 191 D HA -0.120 4.544 4.640 0.040 0.000 0.200 191 D C 2.338 178.729 176.300 0.151 0.000 0.978 191 D CA 1.007 55.049 54.000 0.070 0.000 0.833 191 D CB -0.272 40.562 40.800 0.057 0.000 0.961 191 D HN 0.308 nan 8.370 nan 0.000 0.470 192 C N 0.523 119.911 119.300 0.147 0.000 2.450 192 C HA -0.063 4.421 4.460 0.040 0.000 0.279 192 C C 2.471 177.777 174.990 0.526 0.000 1.335 192 C CA -0.170 59.023 59.018 0.291 0.000 1.749 192 C CB -1.079 26.822 27.740 0.269 0.000 1.963 192 C HN 0.202 nan 8.230 nan 0.000 0.501 193 F N 1.724 121.858 119.950 0.307 0.000 2.102 193 F HA -0.090 4.472 4.527 0.060 0.000 0.298 193 F C 2.542 178.545 175.800 0.338 0.000 1.105 193 F CA 1.302 59.578 58.000 0.460 0.000 1.239 193 F CB -1.169 38.071 39.000 0.400 0.000 0.991 193 F HN 0.249 nan 8.300 nan 0.000 0.474 194 R N -0.255 120.491 120.500 0.410 0.000 2.096 194 R HA -0.149 4.215 4.340 0.040 0.000 0.235 194 R C 1.981 178.393 176.300 0.186 0.000 1.127 194 R CA 1.457 57.700 56.100 0.238 0.000 0.968 194 R CB -0.329 30.066 30.300 0.158 0.000 0.861 194 R HN 0.413 nan 8.270 nan 0.000 0.440 195 Q N -0.705 119.217 119.800 0.203 0.000 2.392 195 Q HA 0.076 4.440 4.340 0.040 0.000 0.219 195 Q C 1.014 177.090 176.000 0.126 0.000 0.895 195 Q CA 0.463 56.351 55.803 0.142 0.000 0.929 195 Q CB 0.780 29.598 28.738 0.134 0.000 1.077 195 Q HN 0.023 nan 8.270 nan 0.000 0.532 196 K N 0.209 120.721 120.400 0.185 0.000 2.402 196 K HA 0.177 4.521 4.320 0.040 0.000 0.204 196 K C 0.625 177.092 176.600 -0.221 0.000 1.056 196 K CA 0.124 56.471 56.287 0.100 0.000 1.069 196 K CB 1.117 33.795 32.500 0.296 0.000 0.888 196 K HN 0.089 nan 8.250 nan 0.000 0.546 197 S N 0.899 116.495 115.700 -0.174 0.000 2.617 197 S HA 0.184 4.678 4.470 0.040 0.000 0.259 197 S C 0.548 175.024 174.600 -0.207 0.000 1.301 197 S CA -0.640 57.335 58.200 -0.375 0.000 0.984 197 S CB 0.921 64.166 63.200 0.076 0.000 0.954 197 S HN 0.026 nan 8.310 nan 0.000 0.572 198 Q N 0.838 120.537 119.800 -0.169 0.000 2.432 198 Q HA 0.138 4.502 4.340 0.040 0.000 0.264 198 Q C -1.533 174.436 176.000 -0.052 0.000 1.035 198 Q CA -1.418 54.328 55.803 -0.094 0.000 0.908 198 Q CB 0.010 28.710 28.738 -0.064 0.000 1.280 198 Q HN 0.462 nan 8.270 nan 0.000 0.455 199 P HA -0.170 nan 4.420 nan 0.000 0.216 199 P C 0.423 177.712 177.300 -0.019 0.000 1.150 199 P CA 1.288 64.375 63.100 -0.021 0.000 0.843 199 P CB 0.332 32.022 31.700 -0.016 0.000 0.787 200 D N -1.076 119.310 120.400 -0.024 0.000 2.144 200 D HA -0.106 4.558 4.640 0.040 0.000 0.200 200 D C 1.913 178.192 176.300 -0.035 0.000 0.978 200 D CA 0.922 54.907 54.000 -0.025 0.000 0.833 200 D CB -0.480 40.305 40.800 -0.025 0.000 0.961 200 D HN 0.088 nan 8.370 nan 0.000 0.470 201 I N 1.143 121.683 120.570 -0.049 0.000 2.315 201 I HA -0.194 4.000 4.170 0.040 0.000 0.248 201 I C 2.285 178.365 176.117 -0.061 0.000 1.117 201 I CA 0.949 62.195 61.300 -0.090 0.000 1.404 201 I CB -0.950 36.984 38.000 -0.110 0.000 1.071 201 I HN 0.101 nan 8.210 nan 0.000 0.419 202 Q N 0.215 120.005 119.800 -0.017 0.000 2.061 202 Q HA -0.245 4.119 4.340 0.040 0.000 0.204 202 Q C 2.247 178.253 176.000 0.012 0.000 0.984 202 Q CA 1.402 57.215 55.803 0.017 0.000 0.846 202 Q CB -0.138 28.614 28.738 0.023 0.000 0.902 202 Q HN 0.513 nan 8.270 nan 0.000 0.421 203 Q N 0.304 120.105 119.800 0.002 0.000 2.084 203 Q HA -0.155 4.209 4.340 0.040 0.000 0.202 203 Q C 2.201 178.211 176.000 0.016 0.000 0.978 203 Q CA 0.961 56.768 55.803 0.007 0.000 0.844 203 Q CB -0.422 28.317 28.738 0.001 0.000 0.898 203 Q HN 0.293 nan 8.270 nan 0.000 0.426 204 L N 0.645 121.872 121.223 0.006 0.000 2.046 204 L HA -0.108 4.256 4.340 0.040 0.000 0.208 204 L C 2.138 179.072 176.870 0.107 0.000 1.077 204 L CA 1.374 56.241 54.840 0.044 0.000 0.747 204 L CB -0.556 41.495 42.059 -0.013 0.000 0.896 204 L HN 0.127 nan 8.230 nan 0.000 0.432 205 I N -0.761 119.828 120.570 0.031 0.000 2.264 205 I HA -0.321 3.873 4.170 0.040 0.000 0.248 205 I C 2.542 178.643 176.117 -0.026 0.000 1.111 205 I CA 1.158 62.461 61.300 0.004 0.000 1.382 205 I CB -0.350 37.657 38.000 0.012 0.000 1.060 205 I HN 0.261 nan 8.210 nan 0.000 0.418 206 R N 0.269 120.771 120.500 0.004 0.000 2.152 206 R HA -0.152 4.212 4.340 0.040 0.000 0.232 206 R C 2.301 178.594 176.300 -0.012 0.000 1.117 206 R CA 1.907 58.005 56.100 -0.003 0.000 0.981 206 R CB -0.512 29.794 30.300 0.011 0.000 0.870 206 R HN 0.539 nan 8.270 nan 0.000 0.451 207 T N -1.854 112.712 114.554 0.020 0.000 3.055 207 T HA 0.136 4.510 4.350 0.040 0.000 0.265 207 T C 0.907 175.590 174.700 -0.029 0.000 1.111 207 T CA 0.374 62.502 62.100 0.047 0.000 1.118 207 T CB 0.047 69.000 68.868 0.140 0.000 0.909 207 T HN 0.155 nan 8.240 nan 0.000 0.501 208 A N 3.277 125.937 122.820 -0.265 0.000 2.488 208 A HA 0.533 4.877 4.320 0.040 0.000 0.249 208 A C -2.099 175.322 177.584 -0.272 0.000 1.083 208 A CA -1.309 50.346 52.037 -0.637 0.000 0.768 208 A CB -0.226 18.117 19.000 -1.095 0.000 1.017 208 A HN 0.312 nan 8.150 nan 0.000 0.496 209 P HA 0.080 nan 4.420 nan 0.000 0.270 209 P C 1.053 178.299 177.300 -0.090 0.000 1.223 209 P CA 0.221 63.268 63.100 -0.089 0.000 0.785 209 P CB 0.614 32.288 31.700 -0.043 0.000 0.923 210 S N -0.892 114.777 115.700 -0.053 0.000 2.500 210 S HA -0.148 4.346 4.470 0.040 0.000 0.239 210 S C 1.472 176.051 174.600 -0.036 0.000 0.989 210 S CA 1.570 59.745 58.200 -0.041 0.000 0.951 210 S CB -1.627 61.558 63.200 -0.025 0.000 0.759 210 S HN 0.622 nan 8.310 nan 0.000 0.523 211 T N -0.410 114.124 114.554 -0.034 0.000 3.035 211 T HA 0.193 4.567 4.350 0.040 0.000 0.268 211 T C 0.471 175.156 174.700 -0.025 0.000 1.109 211 T CA 0.090 62.177 62.100 -0.022 0.000 1.119 211 T CB -0.608 68.253 68.868 -0.011 0.000 0.900 211 T HN 0.286 nan 8.240 nan 0.000 0.503 212 L N 3.426 124.619 121.223 -0.050 0.000 2.312 212 L HA 0.356 4.720 4.340 0.040 0.000 0.287 212 L C 1.514 178.364 176.870 -0.033 0.000 1.091 212 L CA 0.079 54.889 54.840 -0.048 0.000 0.846 212 L CB 0.935 42.923 42.059 -0.119 0.000 1.219 212 L HN 0.370 nan 8.230 nan 0.000 0.439 213 T N -3.313 111.235 114.554 -0.010 0.000 2.971 213 T HA 0.124 4.498 4.350 0.040 0.000 0.252 213 T C 0.748 175.449 174.700 0.001 0.000 1.022 213 T CA 0.337 62.432 62.100 -0.008 0.000 0.980 213 T CB 0.089 68.950 68.868 -0.011 0.000 1.044 213 T HN 0.479 nan 8.240 nan 0.000 0.501 214 T N -0.331 114.234 114.554 0.019 0.000 2.929 214 T HA 0.539 4.913 4.350 0.040 0.000 0.284 214 T C -2.177 172.568 174.700 0.075 0.000 1.014 214 T CA -1.886 60.229 62.100 0.024 0.000 1.051 214 T CB 1.784 70.667 68.868 0.025 0.000 1.028 214 T HN -0.271 nan 8.240 nan 0.000 0.485 215 P HA -0.014 nan 4.420 nan 0.000 0.216 215 P C 1.823 179.304 177.300 0.301 0.000 1.153 215 P CA 1.384 64.601 63.100 0.194 0.000 0.858 215 P CB -0.367 31.335 31.700 0.003 0.000 0.789 216 G N -0.155 108.746 108.800 0.168 0.000 2.422 216 G HA2 -0.255 3.729 3.960 0.040 0.000 0.218 216 G HA3 -0.255 3.729 3.960 0.040 0.000 0.218 216 G C 1.455 176.446 174.900 0.151 0.000 1.146 216 G CA 0.653 45.843 45.100 0.150 0.000 0.769 216 G HN 0.286 nan 8.290 nan 0.000 0.547 217 E N -0.154 120.124 120.200 0.130 0.000 2.110 217 E HA -0.070 4.304 4.350 0.040 0.000 0.193 217 E C 2.467 179.162 176.600 0.160 0.000 0.988 217 E CA 0.563 57.034 56.400 0.119 0.000 0.804 217 E CB -0.034 29.710 29.700 0.074 0.000 0.745 217 E HN 0.325 nan 8.360 nan 0.000 0.458 218 I N 0.716 121.404 120.570 0.197 0.000 2.353 218 I HA -0.185 4.009 4.170 0.040 0.000 0.248 218 I C 2.269 178.515 176.117 0.214 0.000 1.119 218 I CA 1.072 62.499 61.300 0.211 0.000 1.417 218 I CB -0.709 37.479 38.000 0.314 0.000 1.078 218 I HN 0.154 nan 8.210 nan 0.000 0.421 219 I N 0.994 121.729 120.570 0.275 0.000 2.179 219 I HA -0.308 3.886 4.170 0.040 0.000 0.242 219 I C 2.532 178.751 176.117 0.169 0.000 1.088 219 I CA 1.467 62.929 61.300 0.271 0.000 1.357 219 I CB -0.358 37.794 38.000 0.254 0.000 1.051 219 I HN 0.148 nan 8.210 nan 0.000 0.409 220 K N -0.224 120.265 120.400 0.149 0.000 2.063 220 K HA -0.254 4.090 4.320 0.040 0.000 0.208 220 K C 2.222 178.878 176.600 0.093 0.000 1.048 220 K CA 1.820 58.170 56.287 0.105 0.000 0.928 220 K CB -0.429 32.131 32.500 0.099 0.000 0.713 220 K HN 0.255 nan 8.250 nan 0.000 0.442 221 Y N 1.553 121.851 120.300 -0.003 0.000 2.097 221 Y HA -0.294 4.279 4.550 0.039 0.000 0.282 221 Y C 2.092 177.942 175.900 -0.084 0.000 1.152 221 Y CA 1.363 59.442 58.100 -0.035 0.000 1.136 221 Y CB -0.295 38.146 38.460 -0.031 0.000 0.975 221 Y HN -0.235 nan 8.280 nan 0.000 0.498 222 V N -0.305 119.594 119.914 -0.025 0.000 2.261 222 V HA -0.307 3.837 4.120 0.040 0.000 0.246 222 V C 2.315 178.314 176.094 -0.159 0.000 1.047 222 V CA 1.848 64.020 62.300 -0.212 0.000 1.015 222 V CB -0.881 30.585 31.823 -0.594 0.000 0.642 222 V HN 0.332 nan 8.190 nan 0.000 0.446 223 L N 0.142 121.330 121.223 -0.058 0.000 2.083 223 L HA -0.163 4.201 4.340 0.040 0.000 0.209 223 L C 1.960 178.800 176.870 -0.050 0.000 1.083 223 L CA 1.848 56.681 54.840 -0.012 0.000 0.752 223 L CB -0.906 41.182 42.059 0.048 0.000 0.899 223 L HN 0.335 nan 8.230 nan 0.000 0.433 224 D N -0.989 119.366 120.400 -0.076 0.000 2.363 224 D HA -0.036 4.628 4.640 0.040 0.000 0.220 224 D C 1.823 178.043 176.300 -0.134 0.000 0.994 224 D CA 0.533 54.481 54.000 -0.088 0.000 0.890 224 D CB 0.048 40.801 40.800 -0.079 0.000 0.906 224 D HN 0.254 nan 8.370 nan 0.000 0.530 225 R N 0.008 120.398 120.500 -0.183 0.000 2.432 225 R HA 0.128 4.492 4.340 0.040 0.000 0.260 225 R C 0.539 176.762 176.300 -0.128 0.000 0.935 225 R CA -0.203 55.779 56.100 -0.196 0.000 1.080 225 R CB 0.562 30.669 30.300 -0.322 0.000 1.155 225 R HN 0.047 nan 8.270 nan 0.000 0.531 226 Q N 0.000 119.744 119.800 -0.094 0.000 0.000 226 Q HA 0.000 4.364 4.340 0.040 0.000 0.000 226 Q CA 0.000 55.767 55.803 -0.060 0.000 0.000 226 Q CB 0.000 28.715 28.738 -0.038 0.000 0.000 226 Q HN 0.000 nan 8.270 nan 0.000 0.000