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 1srs_1_B DATA FIRST_RESID 140 DATA SEQUENCE TRGRVKIKME FIDNKLRRYT TFSKRKTGIM KKAYELSTLT GTQVLLLVAS DATA SEQUENCE ETGHVYTFAT RKLQPMITSE TGKALIQTCL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 140 T C 0.000 174.697 174.700 -0.004 0.000 1.109 140 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 140 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 141 R N 0.933 121.430 120.500 -0.004 0.000 2.285 141 R HA 0.350 4.690 4.340 0.000 0.000 0.213 141 R C 1.516 177.813 176.300 -0.005 0.000 1.068 141 R CA 1.033 57.130 56.100 -0.004 0.000 1.004 141 R CB -1.055 29.242 30.300 -0.004 0.000 0.873 141 R HN 1.124 nan 8.270 nan 0.000 0.467 142 G N 1.326 110.122 108.800 -0.005 0.000 2.698 142 G HA2 -0.355 3.606 3.960 0.000 0.000 0.233 142 G HA3 -0.355 3.606 3.960 0.000 0.000 0.233 142 G C -0.734 174.162 174.900 -0.007 0.000 1.352 142 G CA -0.222 44.874 45.100 -0.006 0.000 0.879 142 G HN 0.413 nan 8.290 nan 0.000 0.567 143 R N -0.593 119.902 120.500 -0.007 0.000 2.401 143 R HA 0.437 4.777 4.340 0.000 0.000 0.299 143 R C 0.139 176.434 176.300 -0.007 0.000 1.064 143 R CA -0.352 55.743 56.100 -0.008 0.000 1.000 143 R CB 0.302 30.596 30.300 -0.009 0.000 0.973 143 R HN 0.515 nan 8.270 nan 0.000 0.438 144 V N 5.388 125.298 119.914 -0.007 0.000 2.481 144 V HA 0.140 4.260 4.120 0.000 0.000 0.286 144 V C 0.361 176.451 176.094 -0.007 0.000 1.042 144 V CA -0.652 61.644 62.300 -0.007 0.000 0.928 144 V CB 1.462 33.280 31.823 -0.007 0.000 0.986 144 V HN 0.719 nan 8.190 nan 0.000 0.462 145 K N 5.576 125.973 120.400 -0.006 0.000 2.245 145 K HA 0.225 4.545 4.320 0.000 0.000 0.281 145 K C -0.317 176.280 176.600 -0.005 0.000 1.079 145 K CA -0.132 56.152 56.287 -0.005 0.000 1.000 145 K CB -0.141 32.356 32.500 -0.004 0.000 1.038 145 K HN 0.591 nan 8.250 nan 0.000 0.430 146 I N 4.391 124.958 120.570 -0.006 0.000 2.496 146 I HA 0.001 4.171 4.170 0.000 0.000 0.285 146 I C 0.756 176.871 176.117 -0.002 0.000 1.080 146 I CA -0.106 61.190 61.300 -0.007 0.000 1.404 146 I CB 0.760 38.755 38.000 -0.008 0.000 1.403 146 I HN 0.502 nan 8.210 nan 0.000 0.539 147 K N 7.082 127.480 120.400 -0.002 0.000 2.368 147 K HA 0.130 4.450 4.320 0.000 0.000 0.282 147 K C -0.102 176.503 176.600 0.009 0.000 1.035 147 K CA -0.658 55.630 56.287 0.003 0.000 0.973 147 K CB 0.583 33.085 32.500 0.003 0.000 0.957 147 K HN 0.455 nan 8.250 nan 0.000 0.474 148 M N 4.485 124.094 119.600 0.014 0.000 2.720 148 M HA 0.025 4.505 4.480 0.000 0.000 0.328 148 M C -0.260 176.061 176.300 0.036 0.000 1.682 148 M CA 1.215 56.530 55.300 0.024 0.000 1.381 148 M CB -1.220 31.393 32.600 0.022 0.000 1.868 148 M HN 0.703 nan 8.290 nan 0.000 0.459 149 E N 2.017 122.245 120.200 0.047 0.000 2.409 149 E HA 0.225 4.575 4.350 0.000 0.000 0.280 149 E C -1.581 175.086 176.600 0.112 0.000 1.079 149 E CA -0.778 55.668 56.400 0.076 0.000 0.840 149 E CB 1.670 31.401 29.700 0.052 0.000 1.309 149 E HN 0.266 nan 8.360 nan 0.000 0.447 150 F N 3.655 123.603 119.950 -0.004 0.000 2.571 150 F HA 0.270 4.797 4.527 0.000 0.000 0.384 150 F C -0.105 175.688 175.800 -0.011 0.000 1.058 150 F CA -0.045 57.949 58.000 -0.010 0.000 1.200 150 F CB 0.164 39.155 39.000 -0.015 0.000 1.077 150 F HN 0.286 nan 8.300 nan 0.000 0.558 151 I N 7.878 128.101 120.570 -0.579 0.000 2.483 151 I HA -0.051 4.119 4.170 0.000 0.000 0.291 151 I C 1.148 176.736 176.117 -0.882 0.000 1.112 151 I CA 0.115 61.090 61.300 -0.540 0.000 1.350 151 I CB 0.257 38.074 38.000 -0.304 0.000 1.419 151 I HN 0.641 nan 8.210 nan 0.000 0.523 152 D N 4.512 124.573 120.400 -0.565 0.000 2.144 152 D HA -0.160 4.481 4.640 0.000 0.000 0.199 152 D C 1.006 177.156 176.300 -0.249 0.000 0.984 152 D CA 1.073 54.834 54.000 -0.399 0.000 0.834 152 D CB 0.064 40.770 40.800 -0.157 0.000 0.955 152 D HN 0.592 nan 8.370 nan 0.000 0.465 153 N N 1.797 120.387 118.700 -0.184 0.000 2.406 153 N HA -0.073 4.667 4.740 0.000 0.000 0.274 153 N C 1.137 176.596 175.510 -0.085 0.000 1.249 153 N CA -0.022 52.969 53.050 -0.097 0.000 0.951 153 N CB 0.740 39.187 38.487 -0.066 0.000 1.241 153 N HN 0.025 nan 8.380 nan 0.000 0.485 154 K N 3.974 124.353 120.400 -0.034 0.000 2.127 154 K HA -0.186 4.134 4.320 0.000 0.000 0.208 154 K C 1.636 178.318 176.600 0.136 0.000 1.047 154 K CA 1.347 57.662 56.287 0.048 0.000 0.927 154 K CB 0.093 32.661 32.500 0.113 0.000 0.716 154 K HN 0.601 nan 8.250 nan 0.000 0.450 155 L N 0.057 121.331 121.223 0.086 0.000 1.970 155 L HA -0.213 4.127 4.340 0.000 0.000 0.212 155 L C 2.727 179.650 176.870 0.088 0.000 1.071 155 L CA 1.627 56.522 54.840 0.090 0.000 0.751 155 L CB -0.549 41.535 42.059 0.041 0.000 0.889 155 L HN 0.175 nan 8.230 nan 0.000 0.432 156 R N -0.460 120.059 120.500 0.031 0.000 2.091 156 R HA -0.174 4.166 4.340 0.000 0.000 0.238 156 R C 2.485 178.795 176.300 0.016 0.000 1.136 156 R CA 1.353 57.461 56.100 0.014 0.000 0.959 156 R CB -0.373 29.913 30.300 -0.024 0.000 0.856 156 R HN 0.283 nan 8.270 nan 0.000 0.437 157 R N 0.017 120.498 120.500 -0.033 0.000 2.097 157 R HA -0.227 4.113 4.340 0.000 0.000 0.236 157 R C 1.989 178.300 176.300 0.020 0.000 1.135 157 R CA 1.938 57.992 56.100 -0.076 0.000 0.934 157 R CB -0.443 29.729 30.300 -0.214 0.000 0.846 157 R HN 0.211 nan 8.270 nan 0.000 0.431 158 Y N 0.811 121.135 120.300 0.040 0.000 2.128 158 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 158 Y C 2.714 178.689 175.900 0.124 0.000 1.154 158 Y CA 2.201 60.351 58.100 0.084 0.000 1.149 158 Y CB -0.681 37.802 38.460 0.039 0.000 0.976 158 Y HN 0.186 nan 8.280 nan 0.000 0.505 159 T N -1.350 113.345 114.554 0.236 0.000 2.720 159 T HA -0.222 4.128 4.350 0.000 0.000 0.268 159 T C 1.972 176.737 174.700 0.109 0.000 1.037 159 T CA 1.991 64.175 62.100 0.141 0.000 1.144 159 T CB -0.679 68.238 68.868 0.081 0.000 0.864 159 T HN 0.338 nan 8.240 nan 0.000 0.444 160 T N 1.398 116.009 114.554 0.096 0.000 2.746 160 T HA -0.038 4.312 4.350 0.000 0.000 0.267 160 T C 1.497 176.237 174.700 0.067 0.000 1.039 160 T CA 0.995 63.129 62.100 0.058 0.000 1.142 160 T CB -0.481 68.412 68.868 0.040 0.000 0.866 160 T HN 0.373 nan 8.240 nan 0.000 0.444 161 F N 1.936 121.889 119.950 0.005 0.000 2.043 161 F HA -0.187 4.340 4.527 0.000 0.000 0.297 161 F C 2.628 178.416 175.800 -0.020 0.000 1.121 161 F CA 1.751 59.751 58.000 -0.000 0.000 1.199 161 F CB -0.706 38.302 39.000 0.013 0.000 0.968 161 F HN 0.054 nan 8.300 nan 0.000 0.478 162 S N 0.488 116.229 115.700 0.068 0.000 2.365 162 S HA -0.256 4.214 4.470 0.000 0.000 0.225 162 S C 1.964 176.451 174.600 -0.188 0.000 1.039 162 S CA 1.755 59.907 58.200 -0.081 0.000 1.033 162 S CB -0.423 62.816 63.200 0.065 0.000 0.887 162 S HN 0.385 nan 8.310 nan 0.000 0.447 163 K N 0.779 121.114 120.400 -0.109 0.000 1.973 163 K HA -0.013 4.307 4.320 0.000 0.000 0.212 163 K C 2.443 178.948 176.600 -0.158 0.000 1.047 163 K CA 1.043 57.265 56.287 -0.108 0.000 0.937 163 K CB -0.239 32.226 32.500 -0.058 0.000 0.721 163 K HN 0.220 nan 8.250 nan 0.000 0.440 164 R N 1.191 121.590 120.500 -0.168 0.000 2.127 164 R HA -0.126 4.214 4.340 0.000 0.000 0.238 164 R C 2.361 178.502 176.300 -0.265 0.000 1.134 164 R CA 0.967 56.962 56.100 -0.176 0.000 0.975 164 R CB -0.202 30.021 30.300 -0.129 0.000 0.865 164 R HN 0.233 nan 8.270 nan 0.000 0.447 165 K N 0.658 120.784 120.400 -0.457 0.000 2.002 165 K HA -0.121 4.199 4.320 0.000 0.000 0.209 165 K C 1.724 178.125 176.600 -0.332 0.000 1.048 165 K CA 1.872 57.827 56.287 -0.555 0.000 0.930 165 K CB -0.054 31.851 32.500 -0.992 0.000 0.714 165 K HN 0.046 nan 8.250 nan 0.000 0.438 166 T N 0.231 114.612 114.554 -0.289 0.000 2.746 166 T HA -0.102 4.248 4.350 0.000 0.000 0.267 166 T C 1.790 176.398 174.700 -0.154 0.000 1.039 166 T CA 1.355 63.338 62.100 -0.195 0.000 1.142 166 T CB -0.569 68.205 68.868 -0.158 0.000 0.866 166 T HN 0.526 nan 8.240 nan 0.000 0.444 167 G N 1.420 110.134 108.800 -0.144 0.000 2.511 167 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 167 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 167 G C 1.523 176.360 174.900 -0.105 0.000 1.218 167 G CA 0.649 45.683 45.100 -0.110 0.000 0.788 167 G HN 0.510 nan 8.290 nan 0.000 0.560 168 I N 0.187 120.692 120.570 -0.110 0.000 2.335 168 I HA -0.178 3.992 4.170 0.000 0.000 0.251 168 I C 2.664 178.720 176.117 -0.102 0.000 1.129 168 I CA 1.076 62.323 61.300 -0.088 0.000 1.402 168 I CB 0.023 37.979 38.000 -0.073 0.000 1.069 168 I HN 0.107 nan 8.210 nan 0.000 0.424 169 M N 0.217 119.742 119.600 -0.125 0.000 2.117 169 M HA -0.249 4.231 4.480 0.000 0.000 0.262 169 M C 2.268 178.427 176.300 -0.235 0.000 1.065 169 M CA 1.704 56.910 55.300 -0.157 0.000 1.114 169 M CB -1.119 31.409 32.600 -0.121 0.000 1.361 169 M HN 0.209 nan 8.290 nan 0.000 0.408 170 K N 0.034 120.334 120.400 -0.166 0.000 2.097 170 K HA -0.137 4.183 4.320 0.000 0.000 0.205 170 K C 2.016 178.566 176.600 -0.083 0.000 1.050 170 K CA 0.925 57.133 56.287 -0.131 0.000 0.938 170 K CB 0.208 32.646 32.500 -0.103 0.000 0.718 170 K HN 0.018 nan 8.250 nan 0.000 0.442 171 K N 0.462 120.808 120.400 -0.089 0.000 2.063 171 K HA -0.127 4.193 4.320 0.000 0.000 0.208 171 K C 2.078 178.627 176.600 -0.085 0.000 1.048 171 K CA 1.435 57.684 56.287 -0.063 0.000 0.928 171 K CB -0.467 32.002 32.500 -0.052 0.000 0.713 171 K HN 0.234 nan 8.250 nan 0.000 0.442 172 A N 0.498 123.228 122.820 -0.150 0.000 1.877 172 A HA -0.218 4.102 4.320 0.000 0.000 0.216 172 A C 2.218 179.625 177.584 -0.296 0.000 1.186 172 A CA 1.589 53.519 52.037 -0.178 0.000 0.620 172 A CB -0.863 18.009 19.000 -0.213 0.000 0.822 172 A HN 0.400 nan 8.150 nan 0.000 0.443 173 Y N 0.878 120.785 120.300 -0.656 0.000 2.128 173 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 173 Y C 2.291 178.107 175.900 -0.140 0.000 1.154 173 Y CA 2.327 60.136 58.100 -0.485 0.000 1.149 173 Y CB -0.313 37.893 38.460 -0.424 0.000 0.976 173 Y HN 0.491 nan 8.280 nan 0.000 0.505 174 E N -0.151 120.020 120.200 -0.049 0.000 2.031 174 E HA -0.251 4.099 4.350 0.000 0.000 0.193 174 E C 2.084 178.622 176.600 -0.103 0.000 0.994 174 E CA 1.401 57.764 56.400 -0.061 0.000 0.800 174 E CB -0.514 29.197 29.700 0.017 0.000 0.752 174 E HN 0.424 nan 8.360 nan 0.000 0.447 175 L N 1.163 122.348 121.223 -0.065 0.000 2.013 175 L HA -0.221 4.119 4.340 0.000 0.000 0.212 175 L C 2.349 179.194 176.870 -0.043 0.000 1.073 175 L CA 1.861 56.678 54.840 -0.038 0.000 0.753 175 L CB -0.849 41.202 42.059 -0.012 0.000 0.890 175 L HN -0.017 nan 8.230 nan 0.000 0.432 176 S N -1.194 114.482 115.700 -0.040 0.000 2.363 176 S HA -0.247 4.223 4.470 0.000 0.000 0.218 176 S C 2.023 176.569 174.600 -0.090 0.000 1.035 176 S CA 2.461 60.654 58.200 -0.012 0.000 1.043 176 S CB -0.695 62.571 63.200 0.110 0.000 0.986 176 S HN 0.815 nan 8.310 nan 0.000 0.423 177 T N 1.269 115.690 114.554 -0.221 0.000 2.720 177 T HA -0.046 4.304 4.350 0.000 0.000 0.268 177 T C 1.907 176.536 174.700 -0.118 0.000 1.037 177 T CA 1.504 63.474 62.100 -0.218 0.000 1.144 177 T CB -0.821 67.812 68.868 -0.392 0.000 0.864 177 T HN 0.347 nan 8.240 nan 0.000 0.444 178 L N 1.600 122.763 121.223 -0.101 0.000 1.976 178 L HA -0.068 4.272 4.340 0.000 0.000 0.209 178 L C 3.242 180.090 176.870 -0.037 0.000 1.071 178 L CA 2.004 56.812 54.840 -0.055 0.000 0.746 178 L CB -1.208 40.827 42.059 -0.041 0.000 0.890 178 L HN 0.525 nan 8.230 nan 0.000 0.432 179 T N -3.460 111.074 114.554 -0.033 0.000 3.100 179 T HA 0.186 4.536 4.350 0.000 0.000 0.253 179 T C 1.346 176.034 174.700 -0.019 0.000 1.118 179 T CA 0.369 62.456 62.100 -0.021 0.000 1.058 179 T CB 0.219 69.079 68.868 -0.014 0.000 0.953 179 T HN 0.514 nan 8.240 nan 0.000 0.515 180 G N 2.286 111.069 108.800 -0.027 0.000 2.273 180 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 180 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 180 G C 0.111 175.004 174.900 -0.012 0.000 1.047 180 G CA 0.430 45.517 45.100 -0.022 0.000 0.869 180 G HN 1.134 nan 8.290 nan 0.000 0.502 181 T N -2.400 112.151 114.554 -0.006 0.000 2.925 181 T HA 0.665 5.015 4.350 0.000 0.000 0.285 181 T C -0.032 174.675 174.700 0.012 0.000 1.021 181 T CA -0.832 61.270 62.100 0.003 0.000 1.042 181 T CB 2.175 71.047 68.868 0.007 0.000 1.037 181 T HN 0.141 nan 8.240 nan 0.000 0.481 182 Q N 1.624 121.429 119.800 0.008 0.000 2.286 182 Q HA 0.412 4.752 4.340 0.000 0.000 0.267 182 Q C -0.555 175.462 176.000 0.027 0.000 1.028 182 Q CA -0.090 55.717 55.803 0.006 0.000 0.901 182 Q CB 1.125 29.860 28.738 -0.005 0.000 1.183 182 Q HN 0.586 nan 8.270 nan 0.000 0.392 183 V N 3.830 123.774 119.914 0.049 0.000 2.823 183 V HA 0.565 4.685 4.120 0.000 0.000 0.312 183 V C -0.718 175.424 176.094 0.080 0.000 1.072 183 V CA -0.966 61.395 62.300 0.103 0.000 0.937 183 V CB 2.219 34.168 31.823 0.211 0.000 1.013 183 V HN 0.610 nan 8.190 nan 0.000 0.430 184 L N 4.561 125.844 121.223 0.099 0.000 2.436 184 L HA 0.854 5.194 4.340 0.000 0.000 0.268 184 L C -1.664 175.289 176.870 0.139 0.000 0.974 184 L CA -0.369 54.518 54.840 0.078 0.000 0.826 184 L CB 1.763 43.841 42.059 0.032 0.000 1.291 184 L HN 0.628 nan 8.230 nan 0.000 0.406 185 L N 5.477 126.810 121.223 0.183 0.000 2.436 185 L HA 0.742 5.082 4.340 0.000 0.000 0.268 185 L C -2.029 174.941 176.870 0.165 0.000 0.974 185 L CA -0.334 54.615 54.840 0.181 0.000 0.826 185 L CB 1.903 44.099 42.059 0.229 0.000 1.291 185 L HN 0.730 nan 8.230 nan 0.000 0.406 186 L N 5.715 127.021 121.223 0.138 0.000 2.439 186 L HA 0.857 5.197 4.340 0.000 0.000 0.270 186 L C -1.732 175.236 176.870 0.164 0.000 0.972 186 L CA -0.436 54.489 54.840 0.142 0.000 0.836 186 L CB 1.998 44.118 42.059 0.101 0.000 1.255 186 L HN 0.447 nan 8.230 nan 0.000 0.404 187 V N 3.763 123.815 119.914 0.230 0.000 2.577 187 V HA 0.805 4.925 4.120 0.000 0.000 0.303 187 V C -0.200 176.128 176.094 0.391 0.000 1.042 187 V CA -0.452 62.032 62.300 0.307 0.000 0.872 187 V CB 1.638 33.657 31.823 0.328 0.000 0.998 187 V HN 0.832 nan 8.190 nan 0.000 0.423 188 A N 3.229 126.231 122.820 0.303 0.000 2.304 188 A HA 0.815 5.135 4.320 0.000 0.000 0.314 188 A C 0.226 177.872 177.584 0.103 0.000 1.187 188 A CA -0.358 51.800 52.037 0.203 0.000 0.810 188 A CB 1.170 20.224 19.000 0.090 0.000 1.183 188 A HN 1.077 nan 8.150 nan 0.000 0.487 189 S N 1.742 117.457 115.700 0.026 0.000 2.632 189 S HA 0.265 4.735 4.470 0.000 0.000 0.267 189 S C 0.620 175.069 174.600 -0.252 0.000 1.276 189 S CA -0.124 57.834 58.200 -0.404 0.000 0.998 189 S CB 0.712 63.665 63.200 -0.413 0.000 0.953 189 S HN 0.682 nan 8.310 nan 0.000 0.547 190 E N 0.584 120.605 120.200 -0.300 0.000 2.160 190 E HA -0.107 4.243 4.350 0.000 0.000 0.195 190 E C 1.094 177.637 176.600 -0.096 0.000 0.991 190 E CA 1.558 57.864 56.400 -0.157 0.000 0.810 190 E CB -0.583 29.026 29.700 -0.152 0.000 0.742 190 E HN 0.820 nan 8.360 nan 0.000 0.466 191 T N -0.108 114.366 114.554 -0.134 0.000 3.400 191 T HA 0.126 4.476 4.350 0.000 0.000 0.254 191 T C 1.242 175.707 174.700 -0.392 0.000 1.153 191 T CA 0.497 62.417 62.100 -0.300 0.000 1.012 191 T CB -0.144 68.390 68.868 -0.556 0.000 0.994 191 T HN 0.396 nan 8.240 nan 0.000 0.555 192 G N 1.802 110.490 108.800 -0.186 0.000 2.203 192 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 192 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 192 G C -0.167 174.751 174.900 0.029 0.000 1.012 192 G CA -0.011 45.051 45.100 -0.064 0.000 0.749 192 G HN 0.743 nan 8.290 nan 0.000 0.512 193 H N -1.144 117.879 119.070 -0.079 0.000 2.489 193 H HA 0.482 5.038 4.556 0.000 0.000 0.322 193 H C -0.315 174.821 175.328 -0.321 0.000 1.091 193 H CA -1.017 54.875 56.048 -0.260 0.000 1.291 193 H CB 1.957 31.498 29.762 -0.368 0.000 1.436 193 H HN 0.070 nan 8.280 nan 0.000 0.480 194 V N 5.242 125.025 119.914 -0.218 0.000 2.275 194 V HA 0.090 4.210 4.120 0.000 0.000 0.272 194 V C -0.831 175.167 176.094 -0.159 0.000 1.028 194 V CA -0.728 61.511 62.300 -0.102 0.000 0.810 194 V CB -0.567 31.244 31.823 -0.019 0.000 1.043 194 V HN 0.640 nan 8.190 nan 0.000 0.453 195 Y N 2.980 123.388 120.300 0.180 0.000 2.327 195 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 195 Y C 0.998 176.978 175.900 0.134 0.000 1.035 195 Y CA -0.499 57.691 58.100 0.149 0.000 1.165 195 Y CB 1.450 40.008 38.460 0.163 0.000 1.181 195 Y HN 0.679 nan 8.280 nan 0.000 0.494 196 T N 0.201 114.902 114.554 0.244 0.000 2.883 196 T HA 0.731 5.081 4.350 0.000 0.000 0.296 196 T C -1.532 173.324 174.700 0.260 0.000 1.117 196 T CA -0.905 61.320 62.100 0.208 0.000 1.006 196 T CB 2.113 71.054 68.868 0.122 0.000 1.191 196 T HN 0.413 nan 8.240 nan 0.000 0.508 197 F N 0.711 120.710 119.950 0.081 0.000 2.574 197 F HA 0.765 5.292 4.527 -0.000 0.000 0.313 197 F C -1.362 174.474 175.800 0.060 0.000 1.130 197 F CA -0.540 57.505 58.000 0.075 0.000 0.936 197 F CB 1.517 40.567 39.000 0.082 0.000 1.219 197 F HN 1.141 nan 8.300 nan 0.000 0.445 198 A N 3.337 125.688 122.820 -0.781 0.000 2.520 198 A HA 0.702 5.022 4.320 0.000 0.000 0.298 198 A C -0.987 176.208 177.584 -0.648 0.000 1.051 198 A CA -0.667 51.043 52.037 -0.545 0.000 0.690 198 A CB 1.338 20.203 19.000 -0.226 0.000 1.281 198 A HN 0.685 nan 8.150 nan 0.000 0.402 199 T N 0.981 115.296 114.554 -0.399 0.000 2.874 199 T HA 0.310 4.660 4.350 0.000 0.000 0.281 199 T C 1.591 176.199 174.700 -0.154 0.000 0.994 199 T CA -0.209 61.740 62.100 -0.251 0.000 1.015 199 T CB 1.117 69.914 68.868 -0.118 0.000 1.028 199 T HN 0.793 nan 8.240 nan 0.000 0.523 200 R N 1.612 122.051 120.500 -0.102 0.000 2.222 200 R HA -0.208 4.132 4.340 0.000 0.000 0.235 200 R C 1.981 178.248 176.300 -0.056 0.000 1.112 200 R CA 2.127 58.188 56.100 -0.066 0.000 0.897 200 R CB -0.493 29.783 30.300 -0.041 0.000 0.882 200 R HN 0.624 nan 8.270 nan 0.000 0.429 201 K N -0.214 120.159 120.400 -0.045 0.000 2.280 201 K HA -0.085 4.235 4.320 0.000 0.000 0.202 201 K C 1.804 178.382 176.600 -0.037 0.000 1.047 201 K CA 1.268 57.535 56.287 -0.034 0.000 0.942 201 K CB -0.045 32.441 32.500 -0.024 0.000 0.739 201 K HN 0.312 nan 8.250 nan 0.000 0.457 202 L N 0.086 121.277 121.223 -0.052 0.000 2.554 202 L HA 0.006 4.346 4.340 0.000 0.000 0.225 202 L C 2.158 178.993 176.870 -0.059 0.000 1.104 202 L CA 0.144 54.954 54.840 -0.050 0.000 0.866 202 L CB -0.048 41.980 42.059 -0.052 0.000 1.047 202 L HN 0.165 nan 8.230 nan 0.000 0.468 203 Q N 0.694 120.450 119.800 -0.073 0.000 2.112 203 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 203 Q C -0.533 175.442 176.000 -0.041 0.000 0.987 203 Q CA 1.967 57.729 55.803 -0.069 0.000 0.858 203 Q CB -0.754 27.943 28.738 -0.070 0.000 0.905 203 Q HN 0.349 nan 8.270 nan 0.000 0.420 204 P HA -0.218 nan 4.420 nan 0.000 0.217 204 P C 1.010 178.301 177.300 -0.016 0.000 1.148 204 P CA 1.236 64.324 63.100 -0.020 0.000 0.834 204 P CB -0.043 31.647 31.700 -0.017 0.000 0.783 205 M N -1.325 118.265 119.600 -0.017 0.000 2.144 205 M HA -0.160 4.321 4.480 0.000 0.000 0.260 205 M C 2.048 178.345 176.300 -0.005 0.000 1.067 205 M CA 1.874 57.169 55.300 -0.009 0.000 1.095 205 M CB -1.077 31.518 32.600 -0.008 0.000 1.365 205 M HN 0.129 nan 8.290 nan 0.000 0.406 206 I N -5.320 115.244 120.570 -0.009 0.000 4.139 206 I HA 0.064 4.234 4.170 0.000 0.000 0.320 206 I C 1.633 177.747 176.117 -0.006 0.000 1.290 206 I CA 0.343 61.641 61.300 -0.003 0.000 1.253 206 I CB -0.316 37.685 38.000 0.001 0.000 1.122 206 I HN -0.081 nan 8.210 nan 0.000 0.421 207 T N 1.303 115.850 114.554 -0.012 0.000 2.939 207 T HA 0.061 4.411 4.350 0.000 0.000 0.254 207 T C 1.159 175.854 174.700 -0.009 0.000 1.041 207 T CA 0.892 62.986 62.100 -0.011 0.000 1.142 207 T CB -0.243 68.616 68.868 -0.016 0.000 0.874 207 T HN 0.589 nan 8.240 nan 0.000 0.452 208 S N 1.887 117.581 115.700 -0.009 0.000 2.560 208 S HA 0.121 4.591 4.470 0.000 0.000 0.284 208 S C 1.041 175.638 174.600 -0.005 0.000 1.327 208 S CA -0.457 57.739 58.200 -0.007 0.000 1.055 208 S CB 1.294 64.489 63.200 -0.007 0.000 0.868 208 S HN 0.150 nan 8.310 nan 0.000 0.506 209 E N 2.446 122.643 120.200 -0.004 0.000 2.085 209 E HA -0.098 4.252 4.350 0.000 0.000 0.194 209 E C 1.950 178.548 176.600 -0.002 0.000 0.994 209 E CA 2.218 58.616 56.400 -0.003 0.000 0.801 209 E CB -0.899 28.799 29.700 -0.003 0.000 0.743 209 E HN 0.893 nan 8.360 nan 0.000 0.453 210 T N -0.850 113.702 114.554 -0.002 0.000 2.684 210 T HA -0.162 4.188 4.350 0.000 0.000 0.267 210 T C 1.834 176.533 174.700 -0.001 0.000 1.036 210 T CA 1.424 63.523 62.100 -0.002 0.000 1.148 210 T CB -0.900 67.966 68.868 -0.002 0.000 0.863 210 T HN 0.384 nan 8.240 nan 0.000 0.436 211 G N 1.410 110.209 108.800 -0.001 0.000 2.433 211 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 211 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 211 G C 1.486 176.387 174.900 0.002 0.000 1.186 211 G CA 1.146 46.246 45.100 0.000 0.000 0.779 211 G HN 0.518 nan 8.290 nan 0.000 0.543 212 K N 0.642 121.042 120.400 0.001 0.000 2.113 212 K HA -0.041 4.279 4.320 0.000 0.000 0.208 212 K C 2.687 179.288 176.600 0.002 0.000 1.047 212 K CA 1.495 57.782 56.287 0.002 0.000 0.928 212 K CB -0.335 32.165 32.500 -0.000 0.000 0.716 212 K HN 0.231 nan 8.250 nan 0.000 0.446 213 A N 1.159 123.979 122.820 0.001 0.000 1.858 213 A HA -0.135 4.185 4.320 0.000 0.000 0.216 213 A C 2.124 179.709 177.584 0.002 0.000 1.190 213 A CA 1.547 53.584 52.037 0.001 0.000 0.617 213 A CB -0.741 18.259 19.000 0.000 0.000 0.827 213 A HN 0.321 nan 8.150 nan 0.000 0.443 214 L N -0.466 120.759 121.223 0.003 0.000 1.990 214 L HA -0.243 4.097 4.340 0.000 0.000 0.213 214 L C 2.574 179.448 176.870 0.006 0.000 1.072 214 L CA 1.626 56.469 54.840 0.004 0.000 0.755 214 L CB -0.695 41.367 42.059 0.004 0.000 0.889 214 L HN 0.404 nan 8.230 nan 0.000 0.432 215 I N -0.581 119.994 120.570 0.008 0.000 2.118 215 I HA -0.360 3.810 4.170 0.000 0.000 0.241 215 I C 2.722 178.845 176.117 0.010 0.000 1.070 215 I CA 1.432 62.739 61.300 0.012 0.000 1.327 215 I CB -0.314 37.694 38.000 0.014 0.000 1.034 215 I HN 0.308 nan 8.210 nan 0.000 0.405 216 Q N 0.590 120.394 119.800 0.006 0.000 2.135 216 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 216 Q C 2.118 178.119 176.000 0.003 0.000 0.981 216 Q CA 2.351 58.157 55.803 0.004 0.000 0.856 216 Q CB -0.354 28.386 28.738 0.002 0.000 0.902 216 Q HN 0.456 nan 8.270 nan 0.000 0.425 217 T N -0.839 113.717 114.554 0.002 0.000 2.708 217 T HA -0.165 4.185 4.350 0.000 0.000 0.266 217 T C 1.927 176.627 174.700 0.001 0.000 1.037 217 T CA 1.339 63.440 62.100 0.001 0.000 1.146 217 T CB -0.682 68.186 68.868 0.001 0.000 0.865 217 T HN 0.385 nan 8.240 nan 0.000 0.435 218 C N 0.914 120.216 119.300 0.003 0.000 2.413 218 C HA 0.117 4.577 4.460 0.000 0.000 0.276 218 C C 1.709 176.700 174.990 0.002 0.000 1.248 218 C CA 0.006 59.026 59.018 0.003 0.000 1.742 218 C CB -1.273 26.471 27.740 0.008 0.000 2.017 218 C HN 0.433 nan 8.230 nan 0.000 0.481 219 L N 0.000 121.225 121.223 0.004 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.841 54.840 0.001 0.000 0.813 219 L CB 0.000 42.062 42.059 0.005 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502