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 1rv6_1_X DATA FIRST_RESID 133 DATA SEQUENCE RPFVEMYSEI PEIIHMTEGR ELVIPcRVTS PNITVTLKKF PLDTLIPDGK DATA SEQUENCE RIIWDSRKGF IISNATYKEI GLLTcEATVN GHLYKTNYLT HR 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 133 R HA 0.000 nan 4.340 nan 0.000 0.208 133 R C 0.000 176.030 176.300 -0.451 0.000 0.893 133 R CA 0.000 55.685 56.100 -0.692 0.000 0.921 133 R CB 0.000 30.087 30.300 -0.356 0.000 0.687 134 P HA 0.112 nan 4.420 nan 0.000 0.222 134 P C -0.129 176.972 177.300 -0.332 0.000 1.157 134 P CA 0.576 63.422 63.100 -0.423 0.000 0.816 134 P CB 0.175 31.544 31.700 -0.552 0.000 0.813 135 F N -0.241 119.667 119.950 -0.071 0.000 2.418 135 F HA 0.041 4.569 4.527 0.001 0.000 0.341 135 F C 2.031 177.815 175.800 -0.026 0.000 1.120 135 F CA -0.386 57.617 58.000 0.005 0.000 1.232 135 F CB 0.355 39.387 39.000 0.053 0.000 1.175 135 F HN -0.375 nan 8.300 nan 0.000 0.569 136 V N 0.583 120.618 119.914 0.202 0.000 2.407 136 V HA -0.117 4.006 4.120 0.006 0.000 0.245 136 V C 0.360 176.478 176.094 0.040 0.000 1.041 136 V CA 1.282 63.634 62.300 0.086 0.000 1.040 136 V CB -0.569 31.299 31.823 0.075 0.000 0.671 136 V HN 0.649 nan 8.190 nan 0.000 0.455 137 E N 1.018 121.242 120.200 0.040 0.000 2.101 137 E HA 0.306 4.659 4.350 0.006 0.000 0.260 137 E C -0.283 176.125 176.600 -0.320 0.000 0.897 137 E CA -0.426 55.892 56.400 -0.136 0.000 0.744 137 E CB 1.103 30.759 29.700 -0.075 0.000 1.140 137 E HN 0.103 nan 8.360 nan 0.000 0.419 138 M N 4.077 123.487 119.600 -0.316 0.000 2.427 138 M HA 0.039 4.523 4.480 0.006 0.000 0.345 138 M C -1.515 174.462 176.300 -0.539 0.000 1.653 138 M CA 0.456 55.586 55.300 -0.284 0.000 1.138 138 M CB -0.596 31.920 32.600 -0.140 0.000 1.995 138 M HN 0.553 nan 8.290 nan 0.000 0.459 139 Y N 3.364 123.591 120.300 -0.121 0.000 2.863 139 Y HA 0.254 4.806 4.550 0.003 0.000 0.348 139 Y C 1.165 176.966 175.900 -0.165 0.000 1.028 139 Y CA -0.633 57.358 58.100 -0.183 0.000 1.213 139 Y CB 0.678 38.937 38.460 -0.335 0.000 1.120 139 Y HN 0.654 nan 8.280 nan 0.000 0.598 140 S N 0.215 115.925 115.700 0.018 0.000 2.387 140 S HA -0.051 4.423 4.470 0.006 0.000 0.221 140 S C 1.476 176.078 174.600 0.002 0.000 1.041 140 S CA 0.756 58.966 58.200 0.016 0.000 0.959 140 S CB 0.292 63.512 63.200 0.034 0.000 0.843 140 S HN 0.656 nan 8.310 nan 0.000 0.488 141 E N 0.324 120.527 120.200 0.005 0.000 2.045 141 E HA 0.161 4.515 4.350 0.006 0.000 0.195 141 E C -0.120 176.464 176.600 -0.027 0.000 0.953 141 E CA 0.163 56.557 56.400 -0.009 0.000 0.859 141 E CB 0.084 29.782 29.700 -0.003 0.000 0.854 141 E HN 0.187 nan 8.360 nan 0.000 0.471 142 I N 4.211 124.772 120.570 -0.015 0.000 2.396 142 I HA 0.135 4.309 4.170 0.006 0.000 0.289 142 I C -2.078 173.991 176.117 -0.081 0.000 1.056 142 I CA -2.391 58.884 61.300 -0.041 0.000 1.365 142 I CB -0.199 37.786 38.000 -0.024 0.000 1.407 142 I HN 0.022 nan 8.210 nan 0.000 0.509 143 P HA 0.147 nan 4.420 nan 0.000 0.275 143 P C -0.202 176.861 177.300 -0.394 0.000 1.228 143 P CA -0.402 62.526 63.100 -0.286 0.000 0.786 143 P CB 1.057 32.629 31.700 -0.213 0.000 0.927 144 E N 1.739 121.502 120.200 -0.728 0.000 2.360 144 E HA 0.182 4.536 4.350 0.006 0.000 0.269 144 E C -0.317 176.125 176.600 -0.263 0.000 1.022 144 E CA -0.472 55.544 56.400 -0.641 0.000 0.887 144 E CB 0.321 29.441 29.700 -0.967 0.000 0.990 144 E HN 0.346 nan 8.360 nan 0.000 0.426 145 I N 5.883 126.331 120.570 -0.203 0.000 2.342 145 I HA 0.205 4.379 4.170 0.006 0.000 0.291 145 I C -0.038 175.957 176.117 -0.204 0.000 1.010 145 I CA -0.365 60.817 61.300 -0.198 0.000 1.308 145 I CB 0.688 38.540 38.000 -0.248 0.000 1.400 145 I HN 0.386 nan 8.210 nan 0.000 0.488 146 I N 5.987 126.458 120.570 -0.166 0.000 2.362 146 I HA 0.246 4.419 4.170 0.006 0.000 0.289 146 I C -0.507 175.498 176.117 -0.186 0.000 0.994 146 I CA -0.780 60.453 61.300 -0.110 0.000 1.158 146 I CB 1.013 39.008 38.000 -0.007 0.000 1.315 146 I HN 0.501 nan 8.210 nan 0.000 0.451 147 H N 6.316 125.418 119.070 0.054 0.000 2.646 147 H HA 0.491 5.051 4.556 0.007 0.000 0.325 147 H C -0.149 175.209 175.328 0.051 0.000 1.075 147 H CA -0.514 55.576 56.048 0.070 0.000 1.421 147 H CB 0.752 30.549 29.762 0.057 0.000 1.461 147 H HN 0.527 nan 8.280 nan 0.000 0.525 148 M N 0.157 119.839 119.600 0.136 0.000 2.591 148 M HA 0.619 5.103 4.480 0.006 0.000 0.306 148 M C -1.002 175.341 176.300 0.072 0.000 1.190 148 M CA -0.560 54.789 55.300 0.083 0.000 0.889 148 M CB 2.156 34.785 32.600 0.048 0.000 1.728 148 M HN 0.298 nan 8.290 nan 0.000 0.458 149 T N 0.884 115.470 114.554 0.053 0.000 2.792 149 T HA 0.315 4.668 4.350 0.006 0.000 0.280 149 T C -0.567 174.152 174.700 0.032 0.000 0.990 149 T CA -0.646 61.479 62.100 0.041 0.000 0.960 149 T CB 1.045 69.936 68.868 0.037 0.000 0.939 149 T HN 0.660 nan 8.240 nan 0.000 0.439 150 E N 1.817 122.036 120.200 0.031 0.000 3.197 150 E HA -0.024 4.330 4.350 0.006 0.000 0.251 150 E C 1.401 178.016 176.600 0.025 0.000 0.912 150 E CA 1.517 57.936 56.400 0.031 0.000 0.960 150 E CB 0.056 29.777 29.700 0.034 0.000 0.897 150 E HN 1.139 nan 8.360 nan 0.000 0.550 151 G N 3.742 112.554 108.800 0.020 0.000 2.179 151 G HA2 -0.332 3.632 3.960 0.006 0.000 0.260 151 G HA3 -0.332 3.632 3.960 0.006 0.000 0.260 151 G C 0.514 175.422 174.900 0.013 0.000 0.977 151 G CA 0.652 45.761 45.100 0.015 0.000 0.641 151 G HN 0.484 nan 8.290 nan 0.000 0.533 152 R N 0.175 120.684 120.500 0.016 0.000 2.810 152 R HA 0.576 4.920 4.340 0.006 0.000 0.245 152 R C 0.328 176.638 176.300 0.016 0.000 1.168 152 R CA -0.662 55.448 56.100 0.016 0.000 1.096 152 R CB 0.837 31.148 30.300 0.018 0.000 1.259 152 R HN 0.329 nan 8.270 nan 0.000 0.518 153 E N 1.273 121.483 120.200 0.016 0.000 2.392 153 E HA 0.070 4.424 4.350 0.006 0.000 0.264 153 E C -1.318 175.294 176.600 0.020 0.000 1.024 153 E CA -0.151 56.259 56.400 0.016 0.000 0.903 153 E CB 0.633 30.341 29.700 0.013 0.000 0.963 153 E HN 0.189 nan 8.360 nan 0.000 0.432 154 L N 5.223 126.458 121.223 0.021 0.000 2.441 154 L HA 0.344 4.687 4.340 0.006 0.000 0.270 154 L C -1.721 175.161 176.870 0.020 0.000 0.973 154 L CA -0.709 54.142 54.840 0.020 0.000 0.842 154 L CB 1.847 43.916 42.059 0.017 0.000 1.239 154 L HN 0.338 nan 8.230 nan 0.000 0.406 155 V N 6.276 126.194 119.914 0.007 0.000 2.370 155 V HA 0.455 4.579 4.120 0.006 0.000 0.283 155 V C 0.087 176.148 176.094 -0.055 0.000 1.023 155 V CA -0.526 61.773 62.300 -0.003 0.000 0.857 155 V CB 1.586 33.401 31.823 -0.013 0.000 0.985 155 V HN 0.522 nan 8.190 nan 0.000 0.443 156 I N 8.009 128.551 120.570 -0.047 0.000 2.282 156 I HA 0.271 4.444 4.170 0.006 0.000 0.290 156 I C -1.709 174.266 176.117 -0.236 0.000 1.090 156 I CA -2.094 59.063 61.300 -0.237 0.000 1.231 156 I CB 1.215 39.160 38.000 -0.090 0.000 1.434 156 I HN 0.445 nan 8.210 nan 0.000 0.487 157 P HA 0.031 nan 4.420 nan 0.000 0.258 157 P C 0.665 177.994 177.300 0.049 0.000 1.559 157 P CA -0.146 62.898 63.100 -0.093 0.000 0.855 157 P CB -0.784 30.904 31.700 -0.021 0.000 1.594 158 c N 0.527 119.190 118.600 0.104 0.000 3.424 158 c HA 0.332 4.906 4.570 0.006 0.000 0.577 158 c C 1.184 175.537 174.090 0.437 0.000 1.086 158 c CA -1.385 55.148 56.329 0.339 0.000 1.153 158 c CB -2.144 40.591 42.510 0.375 0.000 1.411 158 c HN 0.275 nan 8.230 nan 0.000 0.636 159 R N 1.110 121.768 120.500 0.263 0.000 2.738 159 R HA 0.605 4.949 4.340 0.006 0.000 0.268 159 R C -0.262 176.189 176.300 0.251 0.000 1.062 159 R CA -0.093 56.105 56.100 0.165 0.000 1.158 159 R CB 0.397 30.722 30.300 0.041 0.000 1.046 159 R HN 0.666 nan 8.270 nan 0.000 0.493 160 V N -2.098 117.909 119.914 0.154 0.000 3.040 160 V HA 0.327 4.451 4.120 0.006 0.000 0.312 160 V C 1.197 177.305 176.094 0.023 0.000 1.115 160 V CA -0.414 61.939 62.300 0.088 0.000 0.998 160 V CB 1.710 33.566 31.823 0.055 0.000 1.042 160 V HN 0.970 nan 8.190 nan 0.000 0.433 161 T N -0.459 114.083 114.554 -0.019 0.000 2.777 161 T HA 0.022 4.375 4.350 0.006 0.000 0.266 161 T C 0.850 175.538 174.700 -0.020 0.000 1.040 161 T CA 1.262 63.348 62.100 -0.025 0.000 1.141 161 T CB -0.465 68.374 68.868 -0.048 0.000 0.868 161 T HN 1.444 nan 8.240 nan 0.000 0.444 162 S N 1.055 116.743 115.700 -0.019 0.000 2.521 162 S HA 0.558 5.031 4.470 0.006 0.000 0.295 162 S C -2.757 171.854 174.600 0.019 0.000 1.098 162 S CA -1.582 56.614 58.200 -0.007 0.000 0.999 162 S CB 2.278 65.469 63.200 -0.014 0.000 1.034 162 S HN -0.093 nan 8.310 nan 0.000 0.483 163 P HA -0.039 nan 4.420 nan 0.000 0.231 163 P C 0.610 177.962 177.300 0.087 0.000 1.158 163 P CA 0.842 63.975 63.100 0.055 0.000 0.763 163 P CB -0.278 31.434 31.700 0.021 0.000 0.805 164 N N -0.779 117.951 118.700 0.050 0.000 2.336 164 N HA -0.005 4.738 4.740 0.006 0.000 0.189 164 N C 0.216 175.742 175.510 0.027 0.000 1.113 164 N CA 0.071 53.145 53.050 0.041 0.000 0.858 164 N CB -0.807 37.692 38.487 0.020 0.000 0.970 164 N HN 0.115 nan 8.380 nan 0.000 0.471 165 I N 1.165 121.750 120.570 0.024 0.000 2.416 165 I HA 0.072 4.246 4.170 0.006 0.000 0.288 165 I C -0.008 176.072 176.117 -0.062 0.000 1.051 165 I CA -0.342 60.943 61.300 -0.026 0.000 1.375 165 I CB 0.878 38.837 38.000 -0.069 0.000 1.407 165 I HN -0.034 nan 8.210 nan 0.000 0.516 166 T N 6.395 120.896 114.554 -0.089 0.000 2.814 166 T HA 0.330 4.684 4.350 0.006 0.000 0.297 166 T C -0.061 174.519 174.700 -0.199 0.000 0.956 166 T CA -0.299 61.708 62.100 -0.155 0.000 1.123 166 T CB 0.742 69.557 68.868 -0.090 0.000 0.902 166 T HN 0.236 nan 8.240 nan 0.000 0.528 167 V N 3.714 123.398 119.914 -0.383 0.000 2.604 167 V HA 0.547 4.671 4.120 0.006 0.000 0.305 167 V C 0.137 176.200 176.094 -0.051 0.000 1.043 167 V CA -0.872 61.263 62.300 -0.275 0.000 0.888 167 V CB 2.274 33.747 31.823 -0.583 0.000 0.995 167 V HN 0.903 nan 8.190 nan 0.000 0.429 168 T N 5.303 119.924 114.554 0.110 0.000 2.824 168 T HA 0.581 4.934 4.350 0.006 0.000 0.282 168 T C -0.858 173.855 174.700 0.021 0.000 0.993 168 T CA -0.307 61.831 62.100 0.064 0.000 0.967 168 T CB 1.491 70.375 68.868 0.027 0.000 0.960 168 T HN 0.434 nan 8.240 nan 0.000 0.441 169 L N 4.339 125.396 121.223 -0.277 0.000 2.272 169 L HA 0.557 4.901 4.340 0.006 0.000 0.289 169 L C -0.455 176.292 176.870 -0.205 0.000 1.032 169 L CA -0.075 54.525 54.840 -0.400 0.000 0.810 169 L CB 0.311 41.714 42.059 -1.093 0.000 1.205 169 L HN 0.475 nan 8.230 nan 0.000 0.422 170 K N 4.410 124.763 120.400 -0.079 0.000 2.267 170 K HA 0.540 4.864 4.320 0.006 0.000 0.246 170 K C -1.071 175.530 176.600 0.000 0.000 0.954 170 K CA -1.142 55.126 56.287 -0.031 0.000 0.824 170 K CB 2.306 34.817 32.500 0.018 0.000 1.167 170 K HN 0.276 nan 8.250 nan 0.000 0.431 171 K N 3.003 123.407 120.400 0.007 0.000 2.507 171 K HA 0.225 4.548 4.320 0.006 0.000 0.252 171 K C -1.371 175.273 176.600 0.073 0.000 0.943 171 K CA -0.596 55.718 56.287 0.046 0.000 0.808 171 K CB 0.941 33.443 32.500 0.004 0.000 1.142 171 K HN 0.548 nan 8.250 nan 0.000 0.426 172 F N 6.807 126.754 119.950 -0.004 0.000 2.518 172 F HA 0.217 4.745 4.527 0.001 0.000 0.359 172 F C -1.323 174.479 175.800 0.002 0.000 1.118 172 F CA -1.166 56.834 58.000 -0.001 0.000 1.287 172 F CB 0.973 39.975 39.000 0.003 0.000 1.132 172 F HN 0.512 nan 8.300 nan 0.000 0.587 173 P HA 0.019 nan 4.420 nan 0.000 0.220 173 P C 0.967 177.965 177.300 -0.504 0.000 1.154 173 P CA 1.213 63.474 63.100 -1.397 0.000 0.830 173 P CB 0.468 31.397 31.700 -1.284 0.000 0.803 174 L N -1.684 119.365 121.223 -0.289 0.000 2.781 174 L HA 0.262 4.606 4.340 0.006 0.000 0.245 174 L C 0.049 176.861 176.870 -0.098 0.000 1.118 174 L CA -0.199 54.543 54.840 -0.164 0.000 0.918 174 L CB -0.109 41.865 42.059 -0.142 0.000 1.246 174 L HN -0.205 nan 8.230 nan 0.000 0.526 175 D N 0.923 121.272 120.400 -0.085 0.000 2.372 175 D HA 0.240 4.883 4.640 0.006 0.000 0.243 175 D C 0.024 176.288 176.300 -0.060 0.000 1.121 175 D CA 0.670 54.631 54.000 -0.065 0.000 0.898 175 D CB 1.285 42.049 40.800 -0.059 0.000 1.202 175 D HN -0.156 nan 8.370 nan 0.000 0.428 176 T N 1.798 116.313 114.554 -0.065 0.000 2.879 176 T HA 0.367 4.720 4.350 0.006 0.000 0.290 176 T C -0.575 174.067 174.700 -0.096 0.000 0.993 176 T CA -0.628 61.426 62.100 -0.078 0.000 0.975 176 T CB 0.800 69.632 68.868 -0.060 0.000 0.981 176 T HN -0.007 nan 8.240 nan 0.000 0.439 177 L N 4.370 125.504 121.223 -0.149 0.000 2.287 177 L HA 0.478 4.821 4.340 0.006 0.000 0.280 177 L C -0.316 176.456 176.870 -0.163 0.000 1.055 177 L CA -0.378 54.366 54.840 -0.160 0.000 0.863 177 L CB 0.017 41.951 42.059 -0.207 0.000 1.245 177 L HN 0.575 nan 8.230 nan 0.000 0.432 178 I N 6.189 126.715 120.570 -0.073 0.000 2.416 178 I HA 0.210 4.384 4.170 0.006 0.000 0.288 178 I C -1.639 174.505 176.117 0.045 0.000 1.051 178 I CA -1.523 59.768 61.300 -0.015 0.000 1.375 178 I CB 0.480 38.479 38.000 -0.002 0.000 1.407 178 I HN 0.427 nan 8.210 nan 0.000 0.516 179 P HA 0.028 nan 4.420 nan 0.000 0.264 179 P C -0.414 176.965 177.300 0.133 0.000 1.229 179 P CA -0.066 63.162 63.100 0.213 0.000 0.780 179 P CB 0.472 32.395 31.700 0.372 0.000 0.808 180 D N 2.180 122.639 120.400 0.098 0.000 2.349 180 D HA 0.087 4.730 4.640 0.006 0.000 0.214 180 D C 1.429 177.770 176.300 0.068 0.000 1.063 180 D CA 0.402 54.442 54.000 0.067 0.000 0.847 180 D CB -0.239 40.587 40.800 0.043 0.000 0.933 180 D HN 0.524 nan 8.370 nan 0.000 0.513 181 G N 1.133 109.986 108.800 0.088 0.000 2.234 181 G HA2 -0.328 3.636 3.960 0.006 0.000 0.235 181 G HA3 -0.328 3.636 3.960 0.006 0.000 0.235 181 G C 1.074 176.008 174.900 0.055 0.000 0.997 181 G CA 0.601 45.746 45.100 0.074 0.000 0.623 181 G HN 0.546 nan 8.290 nan 0.000 0.514 182 K N -0.360 120.070 120.400 0.050 0.000 2.509 182 K HA 0.326 4.650 4.320 0.006 0.000 0.205 182 K C 1.954 178.576 176.600 0.038 0.000 1.336 182 K CA 0.313 56.623 56.287 0.037 0.000 0.912 182 K CB -0.050 32.465 32.500 0.026 0.000 1.568 182 K HN 0.175 nan 8.250 nan 0.000 0.475 183 R N 0.945 121.466 120.500 0.036 0.000 2.090 183 R HA 0.203 4.547 4.340 0.006 0.000 0.228 183 R C 0.217 176.546 176.300 0.048 0.000 1.110 183 R CA 0.758 56.876 56.100 0.031 0.000 0.973 183 R CB 0.151 30.461 30.300 0.017 0.000 0.869 183 R HN 0.213 nan 8.270 nan 0.000 0.440 184 I N 1.635 122.248 120.570 0.073 0.000 2.410 184 I HA 0.312 4.485 4.170 0.006 0.000 0.286 184 I C -0.783 175.441 176.117 0.177 0.000 1.009 184 I CA -0.600 60.774 61.300 0.124 0.000 1.111 184 I CB 2.106 40.173 38.000 0.111 0.000 1.262 184 I HN -0.023 nan 8.210 nan 0.000 0.443 185 I N 5.470 126.156 120.570 0.195 0.000 2.404 185 I HA 0.266 4.439 4.170 0.006 0.000 0.293 185 I C -0.634 175.638 176.117 0.259 0.000 0.992 185 I CA -0.538 60.870 61.300 0.179 0.000 1.149 185 I CB 1.926 39.966 38.000 0.068 0.000 1.315 185 I HN 0.624 nan 8.210 nan 0.000 0.446 186 W N 7.460 128.785 121.300 0.040 0.000 2.331 186 W HA 0.322 5.020 4.660 0.064 0.000 0.306 186 W C -1.305 175.129 176.519 -0.142 0.000 1.162 186 W CA -0.241 57.009 57.345 -0.159 0.000 1.232 186 W CB 1.261 30.638 29.460 -0.138 0.000 1.235 186 W HN 0.465 nan 8.180 nan 0.000 0.479 187 D N 3.684 123.307 120.400 -1.294 0.000 2.620 187 D HA 0.081 4.725 4.640 0.006 0.000 0.252 187 D C 0.998 176.454 176.300 -1.407 0.000 1.207 187 D CA -0.233 53.141 54.000 -1.043 0.000 0.884 187 D CB 1.890 42.386 40.800 -0.508 0.000 1.262 187 D HN 0.338 nan 8.370 nan 0.000 0.552 188 S N 3.769 118.796 115.700 -1.121 0.000 2.474 188 S HA -0.139 4.335 4.470 0.006 0.000 0.235 188 S C 1.201 175.576 174.600 -0.374 0.000 0.997 188 S CA 0.509 58.280 58.200 -0.715 0.000 0.949 188 S CB -0.113 63.008 63.200 -0.132 0.000 0.766 188 S HN 0.610 nan 8.310 nan 0.000 0.517 189 R N 0.068 120.365 120.500 -0.338 0.000 2.362 189 R HA 0.403 4.746 4.340 0.006 0.000 0.227 189 R C 1.724 177.919 176.300 -0.175 0.000 0.905 189 R CA -0.052 55.937 56.100 -0.185 0.000 1.067 189 R CB 0.025 30.241 30.300 -0.139 0.000 1.078 189 R HN 0.316 nan 8.270 nan 0.000 0.516 190 K N 0.198 120.432 120.400 -0.277 0.000 2.353 190 K HA 0.230 4.554 4.320 0.006 0.000 0.206 190 K C 0.610 177.101 176.600 -0.182 0.000 1.191 190 K CA 0.763 56.929 56.287 -0.202 0.000 0.897 190 K CB 1.226 33.594 32.500 -0.219 0.000 1.283 190 K HN 0.237 nan 8.250 nan 0.000 0.477 191 G N 0.459 109.052 108.800 -0.346 0.000 2.265 191 G HA2 -0.090 3.874 3.960 0.006 0.000 0.246 191 G HA3 -0.090 3.874 3.960 0.006 0.000 0.246 191 G C -1.534 173.216 174.900 -0.249 0.000 1.299 191 G CA -0.929 44.065 45.100 -0.177 0.000 1.117 191 G HN 0.021 nan 8.290 nan 0.000 0.485 192 F N 0.553 120.615 119.950 0.188 0.000 2.408 192 F HA 0.714 5.230 4.527 -0.017 0.000 0.344 192 F C 0.609 176.440 175.800 0.052 0.000 1.112 192 F CA -0.361 57.761 58.000 0.203 0.000 1.096 192 F CB 1.541 40.671 39.000 0.216 0.000 1.129 192 F HN 0.278 nan 8.300 nan 0.000 0.486 193 I N 5.212 125.908 120.570 0.209 0.000 2.354 193 I HA 0.321 4.494 4.170 0.006 0.000 0.286 193 I C -0.487 175.700 176.117 0.116 0.000 1.007 193 I CA -0.059 61.303 61.300 0.104 0.000 1.167 193 I CB 0.887 38.905 38.000 0.030 0.000 1.320 193 I HN 0.361 nan 8.210 nan 0.000 0.458 194 I N 5.109 125.729 120.570 0.084 0.000 2.339 194 I HA 0.197 4.371 4.170 0.006 0.000 0.290 194 I C 1.286 177.423 176.117 0.033 0.000 0.994 194 I CA -0.110 61.224 61.300 0.057 0.000 1.191 194 I CB 1.827 39.848 38.000 0.035 0.000 1.343 194 I HN 0.738 nan 8.210 nan 0.000 0.458 195 S N 3.924 119.641 115.700 0.028 0.000 2.446 195 S HA 0.083 4.557 4.470 0.006 0.000 0.225 195 S C 0.742 175.349 174.600 0.012 0.000 1.016 195 S CA 0.381 58.593 58.200 0.019 0.000 0.943 195 S CB -0.022 63.189 63.200 0.019 0.000 0.786 195 S HN 0.709 nan 8.310 nan 0.000 0.508 196 N N 1.767 120.471 118.700 0.007 0.000 2.727 196 N HA 0.449 5.193 4.740 0.006 0.000 0.252 196 N C -1.120 174.385 175.510 -0.008 0.000 1.283 196 N CA -0.130 52.921 53.050 0.002 0.000 0.782 196 N CB 1.620 40.107 38.487 -0.000 0.000 1.199 196 N HN 0.432 nan 8.380 nan 0.000 0.520 197 A N 1.433 124.251 122.820 -0.004 0.000 2.546 197 A HA 0.236 4.560 4.320 0.006 0.000 0.243 197 A C 0.993 178.565 177.584 -0.021 0.000 1.063 197 A CA 0.417 52.446 52.037 -0.013 0.000 0.757 197 A CB 0.000 19.001 19.000 0.001 0.000 0.991 197 A HN 0.519 nan 8.150 nan 0.000 0.503 198 T N -0.285 114.233 114.554 -0.060 0.000 2.919 198 T HA 0.448 4.801 4.350 0.006 0.000 0.282 198 T C 0.921 175.574 174.700 -0.078 0.000 1.020 198 T CA 0.224 62.274 62.100 -0.084 0.000 0.994 198 T CB 0.392 69.139 68.868 -0.200 0.000 1.180 198 T HN 1.030 nan 8.240 nan 0.000 0.566 199 Y N 0.533 120.828 120.300 -0.008 0.000 2.384 199 Y HA 0.094 4.649 4.550 0.008 0.000 0.289 199 Y C 1.918 177.813 175.900 -0.008 0.000 1.152 199 Y CA 0.928 59.021 58.100 -0.012 0.000 1.258 199 Y CB -0.890 37.562 38.460 -0.013 0.000 0.979 199 Y HN 0.529 nan 8.280 nan 0.000 0.549 200 K N 0.384 120.442 120.400 -0.570 0.000 2.360 200 K HA -0.132 4.191 4.320 0.006 0.000 0.201 200 K C 0.697 177.226 176.600 -0.118 0.000 1.046 200 K CA 1.489 57.569 56.287 -0.345 0.000 0.945 200 K CB -0.078 32.164 32.500 -0.430 0.000 0.750 200 K HN 0.452 nan 8.250 nan 0.000 0.464 201 E N 0.345 120.495 120.200 -0.084 0.000 2.501 201 E HA 0.181 4.534 4.350 0.006 0.000 0.201 201 E C -0.267 176.336 176.600 0.006 0.000 1.016 201 E CA -0.091 56.287 56.400 -0.036 0.000 0.920 201 E CB 0.355 30.030 29.700 -0.042 0.000 1.023 201 E HN 0.158 nan 8.360 nan 0.000 0.474 202 I N 0.937 121.525 120.570 0.030 0.000 2.416 202 I HA 0.420 4.594 4.170 0.006 0.000 0.288 202 I C 0.997 177.148 176.117 0.057 0.000 1.051 202 I CA 0.085 61.410 61.300 0.042 0.000 1.375 202 I CB 0.869 38.896 38.000 0.045 0.000 1.407 202 I HN 0.203 nan 8.210 nan 0.000 0.516 203 G N 5.430 114.264 108.800 0.056 0.000 2.225 203 G HA2 -0.016 3.948 3.960 0.006 0.000 0.203 203 G HA3 -0.016 3.948 3.960 0.006 0.000 0.203 203 G C -1.736 173.203 174.900 0.066 0.000 1.335 203 G CA -0.946 44.196 45.100 0.070 0.000 1.183 203 G HN 0.423 nan 8.290 nan 0.000 0.488 204 L N 1.609 122.882 121.223 0.083 0.000 2.262 204 L HA 0.770 5.114 4.340 0.006 0.000 0.288 204 L C -0.137 176.796 176.870 0.104 0.000 1.035 204 L CA -0.602 54.274 54.840 0.059 0.000 0.820 204 L CB 0.705 42.750 42.059 -0.023 0.000 1.204 204 L HN 0.523 nan 8.230 nan 0.000 0.424 205 L N 4.179 125.463 121.223 0.102 0.000 2.342 205 L HA 0.660 5.004 4.340 0.006 0.000 0.271 205 L C -0.370 176.590 176.870 0.149 0.000 1.008 205 L CA -0.565 54.345 54.840 0.117 0.000 0.818 205 L CB 2.088 44.213 42.059 0.110 0.000 1.296 205 L HN 0.494 nan 8.230 nan 0.000 0.427 206 T N 0.604 115.235 114.554 0.128 0.000 2.928 206 T HA 0.296 4.649 4.350 0.006 0.000 0.296 206 T C -0.605 174.182 174.700 0.144 0.000 1.000 206 T CA -0.307 61.868 62.100 0.125 0.000 0.989 206 T CB 1.380 70.302 68.868 0.089 0.000 1.005 206 T HN 0.517 nan 8.240 nan 0.000 0.442 207 c N 3.328 122.043 118.600 0.191 0.000 2.369 207 c HA 0.550 5.123 4.570 0.006 0.000 0.358 207 c C 0.602 174.875 174.090 0.305 0.000 1.274 207 c CA -0.642 55.851 56.329 0.274 0.000 1.935 207 c CB -0.350 42.355 42.510 0.324 0.000 2.431 207 c HN 0.805 nan 8.230 nan 0.000 0.545 208 E N 1.084 121.506 120.200 0.371 0.000 2.248 208 E HA 0.690 5.043 4.350 0.006 0.000 0.267 208 E C -0.886 175.921 176.600 0.345 0.000 0.877 208 E CA -0.334 56.279 56.400 0.355 0.000 0.759 208 E CB 2.113 31.925 29.700 0.187 0.000 1.182 208 E HN 0.805 nan 8.360 nan 0.000 0.418 209 A N 1.893 124.910 122.820 0.328 0.000 2.486 209 A HA 0.591 4.915 4.320 0.006 0.000 0.300 209 A C -0.845 176.844 177.584 0.176 0.000 1.048 209 A CA -0.686 51.427 52.037 0.127 0.000 0.696 209 A CB 1.858 20.774 19.000 -0.140 0.000 1.278 209 A HN 0.434 nan 8.150 nan 0.000 0.405 210 T N 1.851 116.468 114.554 0.105 0.000 2.756 210 T HA 0.548 4.902 4.350 0.006 0.000 0.290 210 T C -0.580 174.194 174.700 0.123 0.000 0.985 210 T CA -0.257 61.912 62.100 0.114 0.000 0.955 210 T CB 0.831 69.725 68.868 0.044 0.000 0.930 210 T HN 0.546 nan 8.240 nan 0.000 0.451 211 V N 4.783 124.840 119.914 0.239 0.000 2.487 211 V HA 0.373 4.496 4.120 0.006 0.000 0.298 211 V C 0.307 176.538 176.094 0.228 0.000 1.028 211 V CA -1.166 61.251 62.300 0.196 0.000 0.860 211 V CB 1.377 33.297 31.823 0.160 0.000 0.991 211 V HN 0.993 nan 8.190 nan 0.000 0.427 212 N N 3.753 122.532 118.700 0.131 0.000 2.721 212 N HA -0.232 4.512 4.740 0.006 0.000 0.249 212 N C 1.134 176.684 175.510 0.067 0.000 1.072 212 N CA 1.303 54.424 53.050 0.118 0.000 0.710 212 N CB -0.967 37.620 38.487 0.167 0.000 0.993 212 N HN 1.608 nan 8.380 nan 0.000 0.547 213 G N -1.282 107.509 108.800 -0.015 0.000 2.143 213 G HA2 -0.320 3.644 3.960 0.006 0.000 0.249 213 G HA3 -0.320 3.644 3.960 0.006 0.000 0.249 213 G C -0.245 174.439 174.900 -0.361 0.000 0.981 213 G CA 0.715 45.713 45.100 -0.170 0.000 0.665 213 G HN 0.764 nan 8.290 nan 0.000 0.528 214 H N -1.182 117.859 119.070 -0.048 0.000 2.466 214 H HA 0.616 5.175 4.556 0.005 0.000 0.338 214 H C -0.069 175.074 175.328 -0.309 0.000 1.091 214 H CA -0.827 55.087 56.048 -0.222 0.000 1.207 214 H CB 1.845 31.408 29.762 -0.331 0.000 1.466 214 H HN 0.238 nan 8.280 nan 0.000 0.493 215 L N 4.334 125.434 121.223 -0.205 0.000 2.276 215 L HA 0.308 4.652 4.340 0.006 0.000 0.286 215 L C -1.495 175.239 176.870 -0.228 0.000 1.061 215 L CA -0.178 54.593 54.840 -0.114 0.000 0.807 215 L CB -0.351 41.688 42.059 -0.035 0.000 1.177 215 L HN 0.542 nan 8.230 nan 0.000 0.429 216 Y N 4.107 124.513 120.300 0.178 0.000 2.468 216 Y HA 0.636 5.177 4.550 -0.015 0.000 0.342 216 Y C -0.067 176.046 175.900 0.355 0.000 1.021 216 Y CA -0.700 57.550 58.100 0.249 0.000 1.079 216 Y CB 1.805 40.428 38.460 0.271 0.000 1.226 216 Y HN 0.446 nan 8.280 nan 0.000 0.460 217 K N 1.234 121.873 120.400 0.399 0.000 2.422 217 K HA 0.685 5.009 4.320 0.006 0.000 0.251 217 K C -1.445 175.134 176.600 -0.036 0.000 0.933 217 K CA -0.913 55.484 56.287 0.184 0.000 0.798 217 K CB 2.418 34.981 32.500 0.106 0.000 1.238 217 K HN 0.579 nan 8.250 nan 0.000 0.428 218 T N 1.445 115.853 114.554 -0.242 0.000 2.881 218 T HA 0.374 4.727 4.350 0.006 0.000 0.290 218 T C -0.879 173.670 174.700 -0.252 0.000 1.000 218 T CA -0.994 60.922 62.100 -0.308 0.000 0.978 218 T CB 0.928 69.493 68.868 -0.506 0.000 0.997 218 T HN 0.419 nan 8.240 nan 0.000 0.443 219 N N 2.038 120.509 118.700 -0.382 0.000 2.362 219 N HA 0.506 5.250 4.740 0.006 0.000 0.298 219 N C -1.451 173.648 175.510 -0.686 0.000 1.048 219 N CA -0.452 52.404 53.050 -0.323 0.000 0.858 219 N CB 1.983 40.364 38.487 -0.176 0.000 1.218 219 N HN 0.525 nan 8.380 nan 0.000 0.488 220 Y N 0.367 120.627 120.300 -0.066 0.000 2.499 220 Y HA 0.500 5.050 4.550 -0.001 0.000 0.347 220 Y C -0.423 175.431 175.900 -0.077 0.000 0.987 220 Y CA -1.017 57.023 58.100 -0.099 0.000 1.044 220 Y CB 1.876 40.298 38.460 -0.063 0.000 1.245 220 Y HN 0.299 nan 8.280 nan 0.000 0.461 221 L N 3.131 124.377 121.223 0.038 0.000 2.342 221 L HA 0.552 4.896 4.340 0.006 0.000 0.276 221 L C -0.243 176.637 176.870 0.016 0.000 0.997 221 L CA -0.398 54.447 54.840 0.008 0.000 0.838 221 L CB 1.062 43.094 42.059 -0.045 0.000 1.224 221 L HN 0.761 nan 8.230 nan 0.000 0.416 222 T N 0.742 115.321 114.554 0.042 0.000 2.856 222 T HA 0.542 4.896 4.350 0.006 0.000 0.292 222 T C -0.448 174.296 174.700 0.073 0.000 0.980 222 T CA -0.414 61.708 62.100 0.037 0.000 1.091 222 T CB 1.001 69.888 68.868 0.033 0.000 0.936 222 T HN 0.699 nan 8.240 nan 0.000 0.503 223 H N 0.591 119.632 119.070 -0.049 0.000 2.894 223 H HA 0.640 5.199 4.556 0.005 0.000 0.367 223 H C -0.457 174.881 175.328 0.017 0.000 1.144 223 H CA -0.944 55.088 56.048 -0.027 0.000 1.180 223 H CB 1.701 31.424 29.762 -0.066 0.000 1.758 223 H HN 0.887 nan 8.280 nan 0.000 0.541 224 R N 0.000 120.305 120.500 -0.325 0.000 2.786 224 R HA 0.000 4.344 4.340 0.006 0.000 0.208 224 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 224 R CB 0.000 30.249 30.300 -0.084 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535