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 1vit_1_G DATA FIRST_RESID 149 DATA SEQUENCE EVQPSVLQVV NLPLVERPVc KASTRIRITD NMFcAYKKRG DAcEGDSGGP DATA SEQUENCE FVMKSNNRWY QMGIVSWGEX GcRDGKYGFY THVFRLKKWI QKVIDRLGS 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 149 E HA 0.000 nan 4.350 nan 0.000 0.291 149 E C 0.000 176.605 176.600 0.008 0.000 1.382 149 E CA 0.000 56.404 56.400 0.006 0.000 0.976 149 E CB 0.000 29.704 29.700 0.006 0.000 0.812 150 V N 1.377 121.296 119.914 0.008 0.000 2.379 150 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 150 V C 0.713 176.813 176.094 0.011 0.000 1.044 150 V CA 1.467 63.773 62.300 0.009 0.000 1.036 150 V CB -0.281 31.547 31.823 0.009 0.000 0.664 150 V HN 0.513 nan 8.190 nan 0.000 0.453 151 Q N 0.418 120.224 119.800 0.010 0.000 2.230 151 Q HA 0.393 4.733 4.340 -0.000 0.000 0.253 151 Q C -2.220 173.787 176.000 0.010 0.000 0.919 151 Q CA -1.721 54.089 55.803 0.011 0.000 0.908 151 Q CB 1.361 30.105 28.738 0.010 0.000 1.245 151 Q HN 0.288 nan 8.270 nan 0.000 0.437 152 P HA 0.115 nan 4.420 nan 0.000 0.277 152 P C -0.404 176.901 177.300 0.008 0.000 1.271 152 P CA -0.288 62.819 63.100 0.011 0.000 0.795 152 P CB 1.420 33.128 31.700 0.013 0.000 1.101 153 S N -0.512 115.192 115.700 0.007 0.000 2.452 153 S HA 0.126 4.596 4.470 -0.000 0.000 0.225 153 S C 1.089 175.692 174.600 0.004 0.000 1.057 153 S CA 0.567 58.770 58.200 0.005 0.000 0.949 153 S CB -0.866 62.337 63.200 0.004 0.000 0.836 153 S HN 0.494 nan 8.310 nan 0.000 0.518 154 V N -1.230 118.686 119.914 0.004 0.000 3.158 154 V HA 0.593 4.713 4.120 -0.000 0.000 0.315 154 V C 0.156 176.252 176.094 0.003 0.000 1.148 154 V CA -1.517 60.784 62.300 0.002 0.000 1.042 154 V CB 1.020 32.843 31.823 -0.001 0.000 1.101 154 V HN 0.437 nan 8.190 nan 0.000 0.448 155 L N 1.708 122.931 121.223 -0.000 0.000 2.554 155 L HA 0.153 4.493 4.340 -0.000 0.000 0.293 155 L C -0.000 176.871 176.870 0.002 0.000 1.252 155 L CA 0.595 55.434 54.840 -0.000 0.000 0.862 155 L CB 0.465 42.518 42.059 -0.010 0.000 1.113 155 L HN 0.768 nan 8.230 nan 0.000 0.510 156 Q N 2.586 122.391 119.800 0.009 0.000 2.377 156 Q HA 0.573 4.913 4.340 -0.000 0.000 0.271 156 Q C -0.946 175.064 176.000 0.016 0.000 1.077 156 Q CA -0.601 55.210 55.803 0.014 0.000 0.820 156 Q CB 2.432 31.184 28.738 0.024 0.000 1.347 156 Q HN 0.452 nan 8.270 nan 0.000 0.444 157 V N -1.665 118.258 119.914 0.016 0.000 2.960 157 V HA 0.937 5.057 4.120 -0.000 0.000 0.315 157 V C -0.416 175.705 176.094 0.044 0.000 1.087 157 V CA -0.949 61.361 62.300 0.016 0.000 0.982 157 V CB 2.163 33.979 31.823 -0.013 0.000 1.039 157 V HN 0.471 nan 8.190 nan 0.000 0.437 158 V N 1.663 121.615 119.914 0.063 0.000 2.882 158 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 158 V C -1.698 174.462 176.094 0.110 0.000 1.273 158 V CA -0.366 61.995 62.300 0.101 0.000 0.949 158 V CB 2.427 34.328 31.823 0.130 0.000 1.071 158 V HN 1.091 nan 8.190 nan 0.000 0.432 159 N N 6.282 125.055 118.700 0.122 0.000 2.437 159 N HA 0.706 5.446 4.740 -0.000 0.000 0.259 159 N C -1.014 174.573 175.510 0.127 0.000 0.983 159 N CA -0.192 52.917 53.050 0.098 0.000 0.937 159 N CB 1.409 39.947 38.487 0.086 0.000 1.122 159 N HN 0.596 nan 8.380 nan 0.000 0.499 160 L N 2.596 123.872 121.223 0.088 0.000 2.346 160 L HA 0.667 5.007 4.340 -0.000 0.000 0.274 160 L C -2.174 174.641 176.870 -0.093 0.000 1.007 160 L CA -1.970 52.850 54.840 -0.033 0.000 0.818 160 L CB 1.737 43.883 42.059 0.145 0.000 1.284 160 L HN 0.247 nan 8.230 nan 0.000 0.424 161 P HA 0.349 nan 4.420 nan 0.000 0.281 161 P C -0.902 176.306 177.300 -0.152 0.000 1.249 161 P CA -0.491 62.474 63.100 -0.225 0.000 0.810 161 P CB 0.767 32.269 31.700 -0.330 0.000 1.008 162 L N 1.681 122.828 121.223 -0.126 0.000 2.349 162 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 162 L C 0.302 177.038 176.870 -0.222 0.000 1.115 162 L CA -0.665 54.067 54.840 -0.180 0.000 0.820 162 L CB 0.598 42.513 42.059 -0.241 0.000 1.135 162 L HN 0.109 nan 8.230 nan 0.000 0.445 163 V N 1.746 121.491 119.914 -0.282 0.000 3.134 163 V HA 0.197 4.317 4.120 -0.000 0.000 0.313 163 V C 0.014 175.955 176.094 -0.256 0.000 1.069 163 V CA -0.891 61.207 62.300 -0.337 0.000 1.048 163 V CB 1.534 32.989 31.823 -0.612 0.000 1.119 163 V HN 0.656 nan 8.190 nan 0.000 0.461 164 E N 0.502 120.573 120.200 -0.214 0.000 2.331 164 E HA 0.281 4.630 4.350 -0.000 0.000 0.272 164 E C 0.933 177.454 176.600 -0.131 0.000 1.036 164 E CA -0.217 56.099 56.400 -0.140 0.000 0.864 164 E CB 0.654 30.297 29.700 -0.096 0.000 1.035 164 E HN 0.495 nan 8.360 nan 0.000 0.408 165 R N 4.196 124.649 120.500 -0.078 0.000 2.103 165 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 165 R C -0.817 175.480 176.300 -0.004 0.000 1.142 165 R CA 1.627 57.706 56.100 -0.034 0.000 0.960 165 R CB -0.852 29.457 30.300 0.015 0.000 0.858 165 R HN 0.490 nan 8.270 nan 0.000 0.439 166 P HA -0.169 nan 4.420 nan 0.000 0.215 166 P C 1.504 178.819 177.300 0.026 0.000 1.153 166 P CA 1.428 64.541 63.100 0.021 0.000 0.853 166 P CB -0.282 31.426 31.700 0.013 0.000 0.788 167 V N -1.118 118.786 119.914 -0.016 0.000 2.809 167 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 167 V C 2.165 178.269 176.094 0.016 0.000 1.080 167 V CA 1.687 63.986 62.300 -0.001 0.000 1.102 167 V CB -1.524 30.278 31.823 -0.035 0.000 0.705 167 V HN 0.075 nan 8.190 nan 0.000 0.475 168 c N 0.511 119.088 118.600 -0.039 0.000 2.489 168 c HA -0.006 4.564 4.570 -0.000 0.000 0.279 168 c C 2.705 176.978 174.090 0.305 0.000 1.266 168 c CA 1.309 57.665 56.329 0.046 0.000 1.707 168 c CB -0.911 41.523 42.510 -0.126 0.000 2.059 168 c HN 0.592 nan 8.230 nan 0.000 0.481 169 K N 1.502 122.041 120.400 0.231 0.000 2.063 169 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 169 K C 2.083 178.788 176.600 0.175 0.000 1.048 169 K CA 1.720 58.137 56.287 0.216 0.000 0.928 169 K CB -0.386 32.200 32.500 0.145 0.000 0.713 169 K HN 0.483 nan 8.250 nan 0.000 0.442 170 A N 1.455 124.362 122.820 0.146 0.000 2.121 170 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 170 A C 2.182 179.857 177.584 0.152 0.000 1.154 170 A CA 1.697 53.809 52.037 0.126 0.000 0.679 170 A CB -0.417 18.644 19.000 0.101 0.000 0.795 170 A HN 0.404 nan 8.150 nan 0.000 0.458 171 S N -1.686 114.145 115.700 0.217 0.000 2.356 171 S HA 0.027 4.497 4.470 -0.000 0.000 0.219 171 S C 1.210 175.920 174.600 0.184 0.000 1.036 171 S CA 1.060 59.394 58.200 0.224 0.000 0.965 171 S CB -0.713 62.691 63.200 0.340 0.000 0.864 171 S HN 0.437 nan 8.310 nan 0.000 0.471 172 T N 0.489 115.175 114.554 0.219 0.000 2.897 172 T HA 0.475 4.825 4.350 -0.000 0.000 0.278 172 T C 0.506 175.273 174.700 0.112 0.000 0.981 172 T CA -0.789 61.414 62.100 0.172 0.000 0.973 172 T CB 1.094 70.102 68.868 0.233 0.000 1.092 172 T HN 0.362 nan 8.240 nan 0.000 0.543 173 R N 0.898 121.438 120.500 0.067 0.000 2.397 173 R HA 0.376 4.715 4.340 -0.000 0.000 0.241 173 R C 0.266 176.562 176.300 -0.005 0.000 0.914 173 R CA -0.101 56.017 56.100 0.030 0.000 1.071 173 R CB 0.053 30.360 30.300 0.013 0.000 1.116 173 R HN 0.489 nan 8.270 nan 0.000 0.524 174 I N 1.571 122.126 120.570 -0.025 0.000 2.575 174 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 174 I C 0.725 176.801 176.117 -0.067 0.000 1.085 174 I CA -0.515 60.718 61.300 -0.112 0.000 1.403 174 I CB 0.662 38.491 38.000 -0.285 0.000 1.409 174 I HN -0.074 nan 8.210 nan 0.000 0.557 175 R N 5.449 125.901 120.500 -0.081 0.000 2.357 175 R HA 0.186 4.526 4.340 -0.000 0.000 0.330 175 R C -0.451 175.841 176.300 -0.014 0.000 1.102 175 R CA -0.429 55.651 56.100 -0.033 0.000 0.974 175 R CB 0.015 30.292 30.300 -0.038 0.000 1.002 175 R HN 0.395 nan 8.270 nan 0.000 0.463 176 I N 2.909 123.513 120.570 0.056 0.000 2.720 176 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 176 I C 1.151 177.346 176.117 0.130 0.000 1.090 176 I CA 0.203 61.586 61.300 0.139 0.000 1.384 176 I CB 1.060 39.228 38.000 0.281 0.000 1.420 176 I HN 0.555 nan 8.210 nan 0.000 0.575 177 T N -0.227 114.422 114.554 0.159 0.000 2.901 177 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 177 T C 0.282 175.080 174.700 0.164 0.000 1.084 177 T CA -0.728 61.446 62.100 0.124 0.000 1.008 177 T CB 1.661 70.576 68.868 0.077 0.000 1.170 177 T HN 0.396 nan 8.240 nan 0.000 0.509 178 D N 0.180 120.660 120.400 0.134 0.000 2.403 178 D HA -0.046 4.593 4.640 -0.000 0.000 0.227 178 D C 1.321 177.746 176.300 0.207 0.000 0.995 178 D CA 0.501 54.599 54.000 0.163 0.000 0.928 178 D CB -0.223 40.641 40.800 0.106 0.000 0.887 178 D HN 0.570 nan 8.370 nan 0.000 0.529 179 N N -0.147 118.655 118.700 0.169 0.000 2.422 179 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 179 N C 0.209 175.867 175.510 0.247 0.000 1.080 179 N CA 0.209 53.356 53.050 0.161 0.000 0.893 179 N CB 0.402 38.941 38.487 0.086 0.000 0.973 179 N HN 0.301 nan 8.380 nan 0.000 0.456 180 M N -0.772 118.988 119.600 0.268 0.000 2.433 180 M HA 0.408 4.888 4.480 -0.000 0.000 0.290 180 M C -1.347 175.076 176.300 0.205 0.000 1.173 180 M CA -0.966 54.465 55.300 0.219 0.000 0.905 180 M CB 1.944 34.732 32.600 0.313 0.000 1.692 180 M HN -0.211 nan 8.290 nan 0.000 0.462 181 F N 1.084 121.046 119.950 0.019 0.000 2.697 181 F HA 0.986 5.513 4.527 -0.000 0.000 0.386 181 F C -0.687 174.835 175.800 -0.464 0.000 1.154 181 F CA -1.160 56.718 58.000 -0.205 0.000 1.108 181 F CB 0.817 39.643 39.000 -0.290 0.000 1.429 181 F HN 1.058 nan 8.300 nan 0.000 0.509 182 c N 0.725 119.158 118.600 -0.278 0.000 3.082 182 c HA 0.957 5.526 4.570 -0.000 0.000 0.324 182 c C -1.067 172.867 174.090 -0.260 0.000 1.210 182 c CA -0.244 55.712 56.329 -0.622 0.000 1.366 182 c CB 0.763 42.318 42.510 -1.591 0.000 1.756 182 c HN 1.491 nan 8.230 nan 0.000 0.485 183 A N 2.193 124.918 122.820 -0.159 0.000 2.449 183 A HA 0.805 5.125 4.320 -0.000 0.000 0.302 183 A C -1.627 175.984 177.584 0.045 0.000 1.048 183 A CA -0.464 51.503 52.037 -0.118 0.000 0.708 183 A CB 0.869 19.764 19.000 -0.176 0.000 1.274 183 A HN 0.961 nan 8.150 nan 0.000 0.410 184 Y N 1.443 121.877 120.300 0.224 0.000 2.304 184 Y HA 0.273 4.823 4.550 -0.000 0.000 0.328 184 Y C 1.422 177.454 175.900 0.221 0.000 1.123 184 Y CA -0.140 58.063 58.100 0.172 0.000 1.218 184 Y CB 1.465 39.980 38.460 0.093 0.000 1.207 184 Y HN 0.770 nan 8.280 nan 0.000 0.495 185 K N 1.824 122.441 120.400 0.362 0.000 2.362 185 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 185 K C 0.388 177.088 176.600 0.168 0.000 1.046 185 K CA 0.356 56.820 56.287 0.295 0.000 0.952 185 K CB -0.031 32.599 32.500 0.217 0.000 0.753 185 K HN 0.552 nan 8.250 nan 0.000 0.466 186 K N 1.122 121.277 120.400 -0.407 0.000 2.356 186 K HA -0.248 4.071 4.320 -0.000 0.000 0.237 186 K C 0.365 176.541 176.600 -0.707 0.000 1.107 186 K CA 1.076 56.997 56.287 -0.611 0.000 1.100 186 K CB -0.021 32.009 32.500 -0.784 0.000 0.671 186 K HN 0.254 nan 8.250 nan 0.000 0.417 187 R N -1.152 119.097 120.500 -0.418 0.000 3.173 187 R HA 0.573 4.913 4.340 -0.000 0.000 0.225 187 R C -0.434 175.877 176.300 0.020 0.000 1.587 187 R CA 0.137 56.151 56.100 -0.142 0.000 1.033 187 R CB 1.438 31.697 30.300 -0.068 0.000 1.804 187 R HN 0.916 nan 8.270 nan 0.000 0.526 188 G N 1.117 109.978 108.800 0.101 0.000 2.742 188 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 188 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 188 G C -1.728 173.287 174.900 0.192 0.000 1.220 188 G CA -0.147 45.045 45.100 0.154 0.000 0.783 188 G HN 0.732 nan 8.290 nan 0.000 0.646 189 D N -0.556 119.933 120.400 0.149 0.000 2.798 189 D HA 0.733 5.373 4.640 -0.000 0.000 0.265 189 D C 0.259 176.630 176.300 0.118 0.000 1.223 189 D CA 0.710 54.796 54.000 0.143 0.000 0.743 189 D CB 1.078 41.936 40.800 0.097 0.000 1.276 189 D HN 1.447 nan 8.370 nan 0.000 0.421 190 A N 0.206 123.095 122.820 0.114 0.000 2.287 190 A HA 0.706 5.026 4.320 -0.000 0.000 0.273 190 A C 0.071 177.673 177.584 0.031 0.000 1.091 190 A CA -0.138 51.948 52.037 0.082 0.000 0.817 190 A CB 0.694 19.735 19.000 0.067 0.000 1.069 190 A HN 0.706 nan 8.150 nan 0.000 0.492 191 c N -0.821 117.795 118.600 0.027 0.000 3.275 191 c HA 0.520 5.090 4.570 -0.000 0.000 0.373 191 c C -0.352 173.748 174.090 0.015 0.000 1.934 191 c CA -0.560 55.779 56.329 0.017 0.000 1.228 191 c CB 0.402 42.926 42.510 0.024 0.000 2.317 191 c HN 0.963 nan 8.230 nan 0.000 0.437 192 E N 0.484 120.694 120.200 0.017 0.000 2.442 192 E HA 0.361 4.711 4.350 -0.000 0.000 0.262 192 E C 0.902 177.514 176.600 0.020 0.000 1.004 192 E CA 1.506 57.916 56.400 0.017 0.000 0.928 192 E CB 0.223 29.933 29.700 0.016 0.000 0.937 192 E HN 1.140 nan 8.360 nan 0.000 0.446 193 G N 3.631 112.443 108.800 0.020 0.000 3.400 193 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.209 193 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.209 193 G C 0.691 175.608 174.900 0.028 0.000 1.411 193 G CA 0.111 45.224 45.100 0.023 0.000 0.917 193 G HN 0.690 nan 8.290 nan 0.000 0.570 194 D N 1.974 122.394 120.400 0.032 0.000 2.393 194 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 194 D C 1.181 177.507 176.300 0.043 0.000 0.974 194 D CA 1.171 55.198 54.000 0.045 0.000 0.931 194 D CB -0.091 40.743 40.800 0.055 0.000 0.889 194 D HN 0.377 nan 8.370 nan 0.000 0.512 195 S N -0.906 114.810 115.700 0.027 0.000 2.560 195 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 195 S C 1.517 176.143 174.600 0.043 0.000 1.327 195 S CA 0.560 58.774 58.200 0.023 0.000 1.055 195 S CB 1.232 64.445 63.200 0.021 0.000 0.868 195 S HN 0.485 nan 8.310 nan 0.000 0.506 196 G N 2.065 110.896 108.800 0.053 0.000 2.205 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 196 G C 0.483 175.437 174.900 0.090 0.000 0.980 196 G CA 0.099 45.240 45.100 0.069 0.000 0.632 196 G HN 1.100 nan 8.290 nan 0.000 0.533 197 G N 0.192 109.051 108.800 0.099 0.000 2.611 197 G HA2 0.599 4.559 3.960 -0.000 0.000 0.273 197 G HA3 0.599 4.559 3.960 -0.000 0.000 0.273 197 G C -2.246 172.757 174.900 0.173 0.000 1.305 197 G CA -0.289 44.882 45.100 0.119 0.000 1.010 197 G HN 0.360 nan 8.290 nan 0.000 0.509 198 P HA 0.440 nan 4.420 nan 0.000 0.285 198 P C -1.369 176.115 177.300 0.307 0.000 1.280 198 P CA -0.615 62.613 63.100 0.214 0.000 0.862 198 P CB 1.356 33.131 31.700 0.126 0.000 1.153 199 F N 1.934 121.973 119.950 0.149 0.000 2.771 199 F HA 0.428 4.955 4.527 -0.000 0.000 0.365 199 F C -0.954 174.910 175.800 0.107 0.000 1.169 199 F CA -0.854 57.184 58.000 0.063 0.000 1.093 199 F CB 0.505 39.431 39.000 -0.124 0.000 1.363 199 F HN 0.119 nan 8.300 nan 0.000 0.496 200 V N 3.491 123.308 119.914 -0.160 0.000 2.966 200 V HA 0.729 4.849 4.120 -0.000 0.000 0.317 200 V C -0.554 175.523 176.094 -0.029 0.000 1.070 200 V CA -0.736 61.569 62.300 0.008 0.000 1.008 200 V CB 2.050 33.964 31.823 0.151 0.000 1.070 200 V HN 0.756 nan 8.190 nan 0.000 0.457 201 M N 2.206 121.917 119.600 0.183 0.000 2.484 201 M HA 0.518 4.998 4.480 -0.000 0.000 0.289 201 M C -0.898 175.308 176.300 -0.157 0.000 1.206 201 M CA -0.546 54.772 55.300 0.031 0.000 0.892 201 M CB 2.733 35.263 32.600 -0.118 0.000 1.712 201 M HN 0.832 nan 8.290 nan 0.000 0.462 202 K N 0.678 120.619 120.400 -0.765 0.000 2.130 202 K HA 0.516 4.836 4.320 -0.000 0.000 0.268 202 K C -0.186 176.083 176.600 -0.552 0.000 0.983 202 K CA -0.216 55.325 56.287 -1.245 0.000 0.893 202 K CB 1.933 33.298 32.500 -1.892 0.000 1.066 202 K HN 0.706 nan 8.250 nan 0.000 0.450 203 S N 2.031 117.507 115.700 -0.374 0.000 2.792 203 S HA -0.045 4.425 4.470 -0.000 0.000 0.177 203 S C -0.078 174.386 174.600 -0.227 0.000 1.171 203 S CA 0.534 58.578 58.200 -0.259 0.000 1.839 203 S CB -0.167 62.917 63.200 -0.193 0.000 0.559 203 S HN 1.024 nan 8.310 nan 0.000 0.458 204 N N 1.661 120.323 118.700 -0.064 0.000 2.649 204 N HA -0.282 4.457 4.740 -0.000 0.000 0.255 204 N C -0.294 175.201 175.510 -0.024 0.000 0.991 204 N CA 1.196 54.231 53.050 -0.024 0.000 0.814 204 N CB -2.436 36.062 38.487 0.018 0.000 0.960 204 N HN 0.565 nan 8.380 nan 0.000 0.551 205 N N -1.255 117.400 118.700 -0.075 0.000 2.474 205 N HA -0.296 4.444 4.740 -0.000 0.000 0.241 205 N C 0.054 175.479 175.510 -0.141 0.000 1.230 205 N CA 1.762 54.742 53.050 -0.117 0.000 0.759 205 N CB -0.412 38.031 38.487 -0.074 0.000 1.138 205 N HN 0.823 nan 8.380 nan 0.000 0.574 206 R N -1.031 119.412 120.500 -0.095 0.000 2.668 206 R HA 0.425 4.765 4.340 -0.000 0.000 0.279 206 R C -0.845 175.367 176.300 -0.147 0.000 0.976 206 R CA -0.725 55.325 56.100 -0.084 0.000 0.978 206 R CB 0.756 31.019 30.300 -0.063 0.000 1.133 206 R HN 0.019 nan 8.270 nan 0.000 0.484 207 W N 1.463 122.742 121.300 -0.035 0.000 2.311 207 W HA 0.265 4.925 4.660 -0.000 0.000 0.310 207 W C -0.619 175.847 176.519 -0.089 0.000 1.274 207 W CA -0.037 57.305 57.345 -0.005 0.000 1.215 207 W CB 0.467 29.911 29.460 -0.027 0.000 1.227 207 W HN 0.414 nan 8.180 nan 0.000 0.523 208 Y N 1.537 121.926 120.300 0.149 0.000 2.377 208 Y HA 0.232 4.782 4.550 -0.000 0.000 0.339 208 Y C 0.242 176.228 175.900 0.144 0.000 1.011 208 Y CA -1.361 56.802 58.100 0.106 0.000 1.093 208 Y CB 1.580 40.053 38.460 0.021 0.000 1.201 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 2.828 122.791 119.800 0.271 0.000 2.337 209 Q HA 0.221 4.561 4.340 -0.000 0.000 0.255 209 Q C 0.002 176.186 176.000 0.307 0.000 0.997 209 Q CA 0.055 56.008 55.803 0.251 0.000 0.925 209 Q CB 0.578 29.442 28.738 0.211 0.000 1.212 209 Q HN 0.709 nan 8.270 nan 0.000 0.436 210 M N 1.906 121.704 119.600 0.331 0.000 2.567 210 M HA 0.366 4.846 4.480 -0.000 0.000 0.261 210 M C 0.576 177.226 176.300 0.583 0.000 1.180 210 M CA 0.634 56.173 55.300 0.399 0.000 1.143 210 M CB 0.445 33.216 32.600 0.285 0.000 1.319 210 M HN 0.642 nan 8.290 nan 0.000 0.490 211 G N 0.170 109.325 108.800 0.592 0.000 2.660 211 G HA2 0.656 4.616 3.960 -0.000 0.000 0.290 211 G HA3 0.656 4.616 3.960 -0.000 0.000 0.290 211 G C -1.607 173.542 174.900 0.415 0.000 1.432 211 G CA -0.611 44.790 45.100 0.502 0.000 0.807 211 G HN 0.080 nan 8.290 nan 0.000 0.485 212 I N 0.632 121.387 120.570 0.308 0.000 2.474 212 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 212 I C 0.129 176.379 176.117 0.222 0.000 1.005 212 I CA -1.104 60.354 61.300 0.265 0.000 1.113 212 I CB 2.313 40.420 38.000 0.179 0.000 1.289 212 I HN 0.144 nan 8.210 nan 0.000 0.436 213 V N 5.594 125.622 119.914 0.190 0.000 2.416 213 V HA -0.053 4.067 4.120 -0.000 0.000 0.267 213 V C 0.971 176.990 176.094 -0.125 0.000 1.007 213 V CA 0.605 62.840 62.300 -0.109 0.000 1.102 213 V CB 0.263 32.069 31.823 -0.028 0.000 1.035 213 V HN 0.952 nan 8.190 nan 0.000 0.473 214 S N 5.986 121.560 115.700 -0.210 0.000 2.338 214 S HA 0.244 4.713 4.470 -0.000 0.000 0.197 214 S C 0.272 174.930 174.600 0.097 0.000 0.990 214 S CA 0.217 58.417 58.200 0.000 0.000 0.920 214 S CB 0.363 63.642 63.200 0.131 0.000 0.903 214 S HN 0.863 nan 8.310 nan 0.000 0.542 215 W N -0.209 120.998 121.300 -0.155 0.000 3.042 215 W HA 0.674 5.334 4.660 -0.000 0.000 0.342 215 W C -0.569 175.904 176.519 -0.076 0.000 1.240 215 W CA -0.656 56.620 57.345 -0.115 0.000 1.166 215 W CB 0.437 29.830 29.460 -0.112 0.000 1.469 215 W HN 0.560 nan 8.180 nan 0.000 0.579 216 G N 0.287 109.135 108.800 0.080 0.000 2.623 216 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 216 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 216 G C -1.855 173.141 174.900 0.161 0.000 1.437 216 G CA -0.806 44.230 45.100 -0.106 0.000 0.798 216 G HN 0.500 nan 8.290 nan 0.000 0.488 220 c N 3.195 121.801 118.600 0.011 0.000 3.811 220 c HA 0.334 4.904 4.570 -0.000 0.000 0.548 220 c C 0.779 174.875 174.090 0.009 0.000 1.225 220 c CA -0.403 55.932 56.329 0.010 0.000 1.194 220 c CB -2.327 40.192 42.510 0.016 0.000 1.420 220 c HN 0.488 nan 8.230 nan 0.000 0.639 221 R N 0.171 120.651 120.500 -0.033 0.000 4.167 221 R HA 0.072 4.412 4.340 -0.000 0.000 0.253 221 R C -1.659 174.593 176.300 -0.080 0.000 1.057 221 R CA -0.570 55.505 56.100 -0.042 0.000 1.305 221 R CB 0.203 30.485 30.300 -0.030 0.000 1.245 221 R HN 0.243 nan 8.270 nan 0.000 0.550 222 D N 0.706 121.067 120.400 -0.064 0.000 2.586 222 D HA 0.255 4.895 4.640 -0.000 0.000 0.234 222 D C 1.516 177.746 176.300 -0.116 0.000 1.132 222 D CA 2.582 56.534 54.000 -0.080 0.000 0.860 222 D CB 0.417 41.192 40.800 -0.042 0.000 1.159 222 D HN 0.760 nan 8.370 nan 0.000 0.490 223 G N 1.731 110.411 108.800 -0.201 0.000 2.268 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.240 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.240 223 G C 0.343 175.020 174.900 -0.372 0.000 1.010 223 G CA -0.033 44.936 45.100 -0.219 0.000 0.618 223 G HN 0.432 nan 8.290 nan 0.000 0.516 224 K N 0.077 120.258 120.400 -0.365 0.000 2.095 224 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 224 K C -0.600 175.679 176.600 -0.535 0.000 0.977 224 K CA -0.480 55.637 56.287 -0.284 0.000 0.900 224 K CB 1.139 33.580 32.500 -0.099 0.000 1.060 224 K HN 0.293 nan 8.250 nan 0.000 0.449 225 Y N -1.561 118.748 120.300 0.015 0.000 2.634 225 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 225 Y C 0.707 176.536 175.900 -0.119 0.000 1.058 225 Y CA -1.091 56.973 58.100 -0.059 0.000 1.081 225 Y CB 1.945 40.324 38.460 -0.135 0.000 1.295 225 Y HN 0.655 nan 8.280 nan 0.000 0.487 226 G N 0.823 109.623 108.800 0.000 0.000 2.368 226 G HA2 0.522 4.482 3.960 -0.000 0.000 0.320 226 G HA3 0.522 4.482 3.960 -0.000 0.000 0.320 226 G C -1.646 173.005 174.900 -0.415 0.000 1.158 226 G CA -0.297 44.675 45.100 -0.213 0.000 0.912 226 G HN 0.272 nan 8.290 nan 0.000 0.456 227 F N 1.623 121.067 119.950 -0.843 0.000 2.411 227 F HA 0.465 4.991 4.527 -0.000 0.000 0.350 227 F C -0.284 175.025 175.800 -0.818 0.000 1.114 227 F CA -0.258 57.249 58.000 -0.822 0.000 1.135 227 F CB 1.291 39.561 39.000 -1.217 0.000 1.120 227 F HN 0.322 nan 8.300 nan 0.000 0.495 228 Y N 0.297 120.156 120.300 -0.735 0.000 2.376 228 Y HA 0.324 4.874 4.550 -0.000 0.000 0.340 228 Y C 0.245 175.767 175.900 -0.630 0.000 0.965 228 Y CA -1.767 55.899 58.100 -0.723 0.000 1.078 228 Y CB 1.293 39.120 38.460 -1.056 0.000 1.193 228 Y HN 0.482 nan 8.280 nan 0.000 0.452 229 T N 1.569 116.077 114.554 -0.078 0.000 2.792 229 T HA -0.098 4.251 4.350 -0.000 0.000 0.286 229 T C -0.072 174.715 174.700 0.145 0.000 0.970 229 T CA -0.069 62.061 62.100 0.051 0.000 1.187 229 T CB -0.308 68.622 68.868 0.103 0.000 0.915 229 T HN 0.488 nan 8.240 nan 0.000 0.529 230 H N 3.880 123.015 119.070 0.108 0.000 3.215 230 H HA 0.137 4.693 4.556 -0.000 0.000 0.253 230 H C 0.891 176.373 175.328 0.257 0.000 1.102 230 H CA -0.970 55.259 56.048 0.302 0.000 1.482 230 H CB -0.157 29.788 29.762 0.307 0.000 1.542 230 H HN 0.447 nan 8.280 nan 0.000 0.498 231 V N 6.295 126.539 119.914 0.549 0.000 2.427 231 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 231 V C 2.185 178.463 176.094 0.307 0.000 1.051 231 V CA 1.622 64.143 62.300 0.369 0.000 1.048 231 V CB -0.870 31.166 31.823 0.355 0.000 0.666 231 V HN 0.612 nan 8.190 nan 0.000 0.456 232 F N 1.786 121.858 119.950 0.203 0.000 2.102 232 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 232 F C 2.265 177.985 175.800 -0.133 0.000 1.105 232 F CA 1.586 59.611 58.000 0.041 0.000 1.239 232 F CB -0.397 38.663 39.000 0.101 0.000 0.991 232 F HN -0.003 nan 8.300 nan 0.000 0.474 233 R N 0.132 120.191 120.500 -0.735 0.000 2.340 233 R HA 0.109 4.449 4.340 -0.000 0.000 0.215 233 R C 0.878 177.007 176.300 -0.285 0.000 1.017 233 R CA 0.266 55.965 56.100 -0.670 0.000 1.111 233 R CB -0.223 29.679 30.300 -0.665 0.000 1.049 233 R HN 0.389 nan 8.270 nan 0.000 0.490 234 L N -1.285 119.860 121.223 -0.131 0.000 3.174 234 L HA 0.111 4.451 4.340 -0.000 0.000 0.283 234 L C 1.884 178.823 176.870 0.115 0.000 1.187 234 L CA -0.017 54.837 54.840 0.023 0.000 1.018 234 L CB 0.214 42.325 42.059 0.086 0.000 1.433 234 L HN -0.041 nan 8.230 nan 0.000 0.593 235 K N 0.870 121.308 120.400 0.064 0.000 2.127 235 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 235 K C 1.839 178.502 176.600 0.104 0.000 1.047 235 K CA 1.341 57.699 56.287 0.118 0.000 0.927 235 K CB 0.246 32.839 32.500 0.153 0.000 0.716 235 K HN 0.052 nan 8.250 nan 0.000 0.450 236 K N -0.142 120.299 120.400 0.069 0.000 2.097 236 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 236 K C 1.704 178.362 176.600 0.097 0.000 1.049 236 K CA 1.318 57.645 56.287 0.066 0.000 0.933 236 K CB -0.512 32.015 32.500 0.044 0.000 0.717 236 K HN 0.397 nan 8.250 nan 0.000 0.442 237 W N 2.042 123.339 121.300 -0.006 0.000 2.358 237 W HA -0.121 4.538 4.660 -0.000 0.000 0.303 237 W C 1.742 178.271 176.519 0.017 0.000 1.208 237 W CA 1.316 58.663 57.345 0.004 0.000 1.274 237 W CB -0.308 29.154 29.460 0.003 0.000 1.138 237 W HN -0.058 nan 8.180 nan 0.000 0.515 238 I N 0.275 120.867 120.570 0.037 0.000 2.163 238 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 238 I C 2.419 178.430 176.117 -0.178 0.000 1.085 238 I CA 1.772 63.014 61.300 -0.097 0.000 1.347 238 I CB -1.050 36.995 38.000 0.076 0.000 1.044 238 I HN 0.080 nan 8.210 nan 0.000 0.408 239 Q N 0.884 120.631 119.800 -0.090 0.000 2.016 239 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 239 Q C 2.304 178.218 176.000 -0.143 0.000 0.978 239 Q CA 1.628 57.383 55.803 -0.081 0.000 0.833 239 Q CB -0.139 28.586 28.738 -0.021 0.000 0.895 239 Q HN 0.320 nan 8.270 nan 0.000 0.427 240 K N 0.287 120.584 120.400 -0.172 0.000 2.218 240 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 240 K C 1.546 177.969 176.600 -0.294 0.000 1.046 240 K CA 1.525 57.696 56.287 -0.192 0.000 0.933 240 K CB 0.103 32.511 32.500 -0.153 0.000 0.728 240 K HN 0.278 nan 8.250 nan 0.000 0.454 241 V N -2.525 117.098 119.914 -0.484 0.000 3.621 241 V HA 0.175 4.295 4.120 -0.000 0.000 0.285 241 V C 1.365 177.279 176.094 -0.300 0.000 1.346 241 V CA 0.224 62.231 62.300 -0.489 0.000 1.104 241 V CB 0.007 31.288 31.823 -0.904 0.000 0.913 241 V HN 0.157 nan 8.190 nan 0.000 0.432 242 I N 0.616 121.052 120.570 -0.223 0.000 4.035 242 I HA 0.143 4.313 4.170 -0.000 0.000 0.321 242 I C 1.946 178.007 176.117 -0.092 0.000 1.289 242 I CA 1.047 62.268 61.300 -0.132 0.000 1.236 242 I CB 0.314 38.255 38.000 -0.097 0.000 1.076 242 I HN 0.316 nan 8.210 nan 0.000 0.418 243 D N 2.333 122.674 120.400 -0.098 0.000 2.269 243 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 243 D C 0.470 176.733 176.300 -0.061 0.000 0.963 243 D CA 0.375 54.335 54.000 -0.066 0.000 0.864 243 D CB 0.279 41.041 40.800 -0.063 0.000 0.936 243 D HN 0.277 nan 8.370 nan 0.000 0.505 244 R N -2.534 117.918 120.500 -0.080 0.000 1.077 244 R HA -0.142 4.197 4.340 -0.000 0.000 0.427 244 R C -1.353 174.912 176.300 -0.060 0.000 1.320 244 R CA 0.163 56.223 56.100 -0.066 0.000 0.824 244 R CB -1.533 28.741 30.300 -0.043 0.000 2.809 244 R HN 0.152 nan 8.270 nan 0.000 0.514 245 L N 3.137 124.322 121.223 -0.063 0.000 2.985 245 L HA 0.696 5.035 4.340 -0.000 0.000 0.177 245 L C 0.826 177.683 176.870 -0.022 0.000 1.387 245 L CA 1.753 56.567 54.840 -0.045 0.000 0.982 245 L CB 0.163 42.189 42.059 -0.055 0.000 1.376 245 L HN 0.863 nan 8.230 nan 0.000 0.603 246 G N -0.198 108.595 108.800 -0.012 0.000 2.730 246 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 246 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 246 G C -1.204 173.697 174.900 0.003 0.000 1.456 246 G CA -0.121 44.978 45.100 -0.000 0.000 0.996 246 G HN 0.242 nan 8.290 nan 0.000 0.528 247 S N 0.000 115.700 115.700 0.000 0.000 2.498 247 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 247 S CA 0.000 58.202 58.200 0.003 0.000 1.107 247 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517