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 3id1_1_A DATA FIRST_RESID 126 DATA SEQUENCE MVRPVVGEIA ANSIAAEAQI APGTELKAVD GIETPDWDAV RLQLVDKIGD DATA SEQUENCE ESTTITVAPF GSDQRRDVKL DLRHWAFEPD KEDPVSSLGI RPRG 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 126 M HA 0.000 nan 4.480 nan 0.000 0.227 126 M C 0.000 176.316 176.300 0.027 0.000 1.140 126 M CA 0.000 55.309 55.300 0.016 0.000 0.988 126 M CB 0.000 32.610 32.600 0.016 0.000 1.302 127 V N -1.374 118.549 119.914 0.016 0.000 2.988 127 V HA 0.545 4.662 4.120 -0.006 0.000 0.356 127 V C 0.268 176.345 176.094 -0.029 0.000 1.380 127 V CA -0.554 61.764 62.300 0.031 0.000 1.184 127 V CB -0.427 31.421 31.823 0.041 0.000 1.204 127 V HN 0.275 nan 8.190 nan 0.000 0.530 128 R N 2.349 122.812 120.500 -0.062 0.000 2.698 128 R HA 0.247 4.583 4.340 -0.006 0.000 0.266 128 R C -2.304 173.822 176.300 -0.290 0.000 1.026 128 R CA -0.918 55.090 56.100 -0.153 0.000 1.102 128 R CB 0.301 30.534 30.300 -0.110 0.000 0.978 128 R HN 0.288 nan 8.270 nan 0.000 0.436 129 P HA 0.070 nan 4.420 nan 0.000 0.252 129 P C -0.956 175.906 177.300 -0.730 0.000 1.727 129 P CA 0.022 62.260 63.100 -1.436 0.000 1.134 129 P CB 0.453 31.117 31.700 -1.725 0.000 1.876 130 V N 4.302 124.183 119.914 -0.055 0.000 2.427 130 V HA 0.159 4.275 4.120 -0.006 0.000 0.286 130 V C 0.643 177.031 176.094 0.490 0.000 1.034 130 V CA -0.856 61.557 62.300 0.189 0.000 0.893 130 V CB 2.089 34.009 31.823 0.161 0.000 0.982 130 V HN 0.135 nan 8.190 nan 0.000 0.452 131 V N 5.021 125.168 119.914 0.388 0.000 2.521 131 V HA 0.239 4.356 4.120 -0.006 0.000 0.286 131 V C 1.344 177.541 176.094 0.172 0.000 1.034 131 V CA 1.071 63.565 62.300 0.323 0.000 1.045 131 V CB 0.774 32.727 31.823 0.218 0.000 0.974 131 V HN 1.065 nan 8.190 nan 0.000 0.480 132 G N 4.414 113.274 108.800 0.100 0.000 2.497 132 G HA2 0.143 4.100 3.960 -0.006 0.000 0.210 132 G HA3 0.143 4.100 3.960 -0.006 0.000 0.210 132 G C 0.328 175.230 174.900 0.003 0.000 1.177 132 G CA 0.070 45.194 45.100 0.040 0.000 0.822 132 G HN 0.659 nan 8.290 nan 0.000 0.550 133 E N -0.746 119.445 120.200 -0.016 0.000 2.393 133 E HA 0.532 4.879 4.350 -0.006 0.000 0.273 133 E C -1.550 175.036 176.600 -0.024 0.000 0.918 133 E CA -0.823 55.563 56.400 -0.023 0.000 0.773 133 E CB 2.734 32.414 29.700 -0.034 0.000 1.275 133 E HN -0.095 nan 8.360 nan 0.000 0.451 134 I N 1.631 122.190 120.570 -0.018 0.000 2.436 134 I HA 0.371 4.537 4.170 -0.006 0.000 0.289 134 I C -0.154 175.953 176.117 -0.017 0.000 1.010 134 I CA -0.665 60.626 61.300 -0.015 0.000 1.098 134 I CB 1.287 39.284 38.000 -0.004 0.000 1.266 134 I HN 0.598 nan 8.210 nan 0.000 0.434 135 A N 5.236 128.045 122.820 -0.019 0.000 2.409 135 A HA 0.669 4.986 4.320 -0.006 0.000 0.262 135 A C 0.597 178.176 177.584 -0.008 0.000 1.113 135 A CA -0.344 51.685 52.037 -0.014 0.000 0.790 135 A CB 0.382 19.374 19.000 -0.012 0.000 1.046 135 A HN 0.879 nan 8.150 nan 0.000 0.496 136 A N 2.718 125.533 122.820 -0.007 0.000 2.531 136 A HA 0.359 4.676 4.320 -0.006 0.000 0.236 136 A C 0.882 178.466 177.584 -0.001 0.000 1.062 136 A CA 0.617 52.651 52.037 -0.005 0.000 0.760 136 A CB -0.716 18.280 19.000 -0.005 0.000 0.995 136 A HN 1.295 nan 8.150 nan 0.000 0.501 137 N N -0.723 117.977 118.700 -0.001 0.000 2.800 137 N HA -0.214 4.522 4.740 -0.006 0.000 0.250 137 N C 0.250 175.765 175.510 0.007 0.000 1.078 137 N CA 0.543 53.594 53.050 0.002 0.000 0.804 137 N CB -1.435 37.052 38.487 0.000 0.000 1.135 137 N HN 1.002 nan 8.380 nan 0.000 0.565 138 S N -0.288 115.416 115.700 0.007 0.000 2.681 138 S HA 0.490 4.957 4.470 -0.006 0.000 0.270 138 S C 1.349 175.953 174.600 0.008 0.000 1.209 138 S CA -0.871 57.337 58.200 0.013 0.000 0.988 138 S CB 1.204 64.407 63.200 0.006 0.000 1.006 138 S HN 0.185 nan 8.310 nan 0.000 0.558 139 I N 0.757 121.330 120.570 0.006 0.000 2.226 139 I HA -0.169 3.998 4.170 -0.006 0.000 0.245 139 I C 2.826 178.921 176.117 -0.037 0.000 1.100 139 I CA 1.642 62.930 61.300 -0.020 0.000 1.374 139 I CB -0.803 37.158 38.000 -0.066 0.000 1.057 139 I HN 0.848 nan 8.210 nan 0.000 0.413 140 A N 0.549 123.345 122.820 -0.039 0.000 1.930 140 A HA -0.079 4.237 4.320 -0.006 0.000 0.217 140 A C 2.529 180.105 177.584 -0.012 0.000 1.175 140 A CA 1.576 53.596 52.037 -0.029 0.000 0.627 140 A CB -0.706 18.281 19.000 -0.022 0.000 0.815 140 A HN 0.419 nan 8.150 nan 0.000 0.443 141 A N -0.164 122.651 122.820 -0.008 0.000 1.902 141 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 141 A C 2.026 179.608 177.584 -0.003 0.000 1.181 141 A CA 1.762 53.797 52.037 -0.004 0.000 0.623 141 A CB -0.559 18.439 19.000 -0.003 0.000 0.818 141 A HN 0.670 nan 8.150 nan 0.000 0.443 142 E N -0.025 120.173 120.200 -0.003 0.000 2.085 142 E HA -0.160 4.186 4.350 -0.006 0.000 0.194 142 E C 1.806 178.404 176.600 -0.003 0.000 0.994 142 E CA 1.140 57.539 56.400 -0.001 0.000 0.801 142 E CB -0.227 29.475 29.700 0.003 0.000 0.743 142 E HN 0.530 nan 8.360 nan 0.000 0.453 143 A N 0.028 122.843 122.820 -0.009 0.000 2.238 143 A HA -0.014 4.303 4.320 -0.006 0.000 0.208 143 A C 0.621 178.202 177.584 -0.004 0.000 1.177 143 A CA 0.595 52.626 52.037 -0.010 0.000 0.804 143 A CB -0.117 18.871 19.000 -0.020 0.000 0.823 143 A HN 0.421 nan 8.150 nan 0.000 0.482 144 Q N -1.300 118.500 119.800 -0.001 0.000 2.487 144 Q HA -0.168 4.169 4.340 -0.006 0.000 0.279 144 Q C -0.627 175.378 176.000 0.009 0.000 1.228 144 Q CA 0.587 56.392 55.803 0.003 0.000 0.873 144 Q CB -1.808 26.933 28.738 0.004 0.000 1.260 144 Q HN 0.743 nan 8.270 nan 0.000 0.471 145 I N 0.600 121.177 120.570 0.010 0.000 2.588 145 I HA 0.315 4.481 4.170 -0.006 0.000 0.283 145 I C 0.754 176.886 176.117 0.026 0.000 1.119 145 I CA 0.216 61.530 61.300 0.023 0.000 1.419 145 I CB 0.853 38.871 38.000 0.029 0.000 1.394 145 I HN 0.235 nan 8.210 nan 0.000 0.562 146 A N 7.718 130.560 122.820 0.036 0.000 2.356 146 A HA 0.780 5.097 4.320 -0.006 0.000 0.323 146 A C -2.579 175.030 177.584 0.041 0.000 1.119 146 A CA -1.892 50.162 52.037 0.029 0.000 0.790 146 A CB 0.845 19.860 19.000 0.026 0.000 1.273 146 A HN 0.394 nan 8.150 nan 0.000 0.452 147 P HA 0.263 nan 4.420 nan 0.000 0.265 147 P C 1.068 178.379 177.300 0.017 0.000 1.187 147 P CA 2.087 65.194 63.100 0.012 0.000 0.766 147 P CB 0.617 32.296 31.700 -0.034 0.000 0.820 148 G N 1.171 110.015 108.800 0.074 0.000 2.241 148 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.244 148 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.244 148 G C 0.384 175.453 174.900 0.282 0.000 0.998 148 G CA 0.163 45.380 45.100 0.194 0.000 0.621 148 G HN 0.628 nan 8.290 nan 0.000 0.519 149 T N 1.308 115.967 114.554 0.174 0.000 2.916 149 T HA 0.432 4.779 4.350 -0.006 0.000 0.303 149 T C 0.171 174.924 174.700 0.089 0.000 1.025 149 T CA 0.534 62.709 62.100 0.125 0.000 1.142 149 T CB 1.599 70.520 68.868 0.089 0.000 0.947 149 T HN 0.438 nan 8.240 nan 0.000 0.544 150 E N 2.593 122.808 120.200 0.024 0.000 2.175 150 E HA 0.312 4.659 4.350 -0.006 0.000 0.278 150 E C -0.970 175.568 176.600 -0.104 0.000 0.969 150 E CA -0.856 55.508 56.400 -0.060 0.000 0.796 150 E CB 0.591 30.244 29.700 -0.079 0.000 1.104 150 E HN 0.283 nan 8.360 nan 0.000 0.395 151 L N 5.293 126.391 121.223 -0.209 0.000 2.319 151 L HA 0.126 4.462 4.340 -0.006 0.000 0.280 151 L C 1.166 177.918 176.870 -0.197 0.000 1.099 151 L CA 0.285 55.007 54.840 -0.196 0.000 0.828 151 L CB 0.864 42.763 42.059 -0.266 0.000 1.150 151 L HN 0.550 nan 8.230 nan 0.000 0.442 152 K N 2.496 122.822 120.400 -0.124 0.000 2.313 152 K HA 0.513 4.830 4.320 -0.006 0.000 0.197 152 K C 0.091 176.637 176.600 -0.090 0.000 1.061 152 K CA 0.519 56.743 56.287 -0.105 0.000 0.980 152 K CB 0.653 33.108 32.500 -0.075 0.000 0.888 152 K HN 0.609 nan 8.250 nan 0.000 0.502 153 A N 0.376 123.151 122.820 -0.074 0.000 2.612 153 A HA 0.582 4.898 4.320 -0.006 0.000 0.293 153 A C -1.480 176.079 177.584 -0.042 0.000 1.075 153 A CA -0.610 51.395 52.037 -0.054 0.000 0.680 153 A CB 1.685 20.662 19.000 -0.040 0.000 1.279 153 A HN -0.140 nan 8.150 nan 0.000 0.411 154 V N 2.149 122.046 119.914 -0.028 0.000 2.407 154 V HA 0.421 4.537 4.120 -0.006 0.000 0.291 154 V C -0.539 175.549 176.094 -0.009 0.000 1.018 154 V CA -0.281 62.008 62.300 -0.018 0.000 0.842 154 V CB 1.245 33.065 31.823 -0.004 0.000 0.996 154 V HN 0.980 nan 8.190 nan 0.000 0.426 155 D N 4.501 124.894 120.400 -0.012 0.000 2.701 155 D HA -0.205 4.432 4.640 -0.006 0.000 0.235 155 D C 1.339 177.636 176.300 -0.005 0.000 1.155 155 D CA 1.771 55.767 54.000 -0.006 0.000 0.649 155 D CB -0.918 39.884 40.800 0.003 0.000 1.050 155 D HN 1.422 nan 8.370 nan 0.000 0.425 156 G N -1.151 107.643 108.800 -0.010 0.000 2.179 156 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.260 156 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.260 156 G C 0.250 175.144 174.900 -0.010 0.000 0.977 156 G CA 0.220 45.314 45.100 -0.010 0.000 0.641 156 G HN 0.464 nan 8.290 nan 0.000 0.533 157 I N 1.271 121.835 120.570 -0.009 0.000 2.312 157 I HA 0.397 4.564 4.170 -0.006 0.000 0.290 157 I C 0.550 176.655 176.117 -0.020 0.000 1.008 157 I CA -1.418 59.876 61.300 -0.009 0.000 1.226 157 I CB 1.239 39.239 38.000 -0.000 0.000 1.371 157 I HN 0.173 nan 8.210 nan 0.000 0.468 158 E N 4.505 124.691 120.200 -0.025 0.000 2.414 158 E HA 0.109 4.456 4.350 -0.006 0.000 0.263 158 E C -0.212 176.362 176.600 -0.044 0.000 1.000 158 E CA 0.226 56.604 56.400 -0.038 0.000 0.914 158 E CB 0.568 30.246 29.700 -0.036 0.000 0.948 158 E HN 0.624 nan 8.360 nan 0.000 0.444 159 T N 2.781 117.294 114.554 -0.068 0.000 2.912 159 T HA 0.400 4.747 4.350 -0.006 0.000 0.326 159 T C -2.235 172.393 174.700 -0.120 0.000 1.080 159 T CA -1.832 60.219 62.100 -0.081 0.000 1.000 159 T CB 1.472 70.284 68.868 -0.093 0.000 1.008 159 T HN 0.236 nan 8.240 nan 0.000 0.473 160 P HA 0.109 nan 4.420 nan 0.000 0.225 160 P C -0.094 177.130 177.300 -0.127 0.000 1.156 160 P CA 0.867 63.909 63.100 -0.096 0.000 0.787 160 P CB 0.123 31.789 31.700 -0.056 0.000 0.802 161 D N -4.335 115.989 120.400 -0.127 0.000 2.626 161 D HA 0.094 4.730 4.640 -0.006 0.000 0.278 161 D C 0.192 176.416 176.300 -0.127 0.000 1.211 161 D CA -0.954 52.963 54.000 -0.137 0.000 0.903 161 D CB -0.324 40.462 40.800 -0.024 0.000 1.408 161 D HN -0.174 nan 8.370 nan 0.000 0.454 162 W N -0.267 121.035 121.300 0.003 0.000 2.374 162 W HA -0.056 4.601 4.660 -0.005 0.000 0.288 162 W C 1.703 178.224 176.519 0.005 0.000 1.218 162 W CA 1.229 58.575 57.345 0.001 0.000 1.245 162 W CB -0.026 29.434 29.460 -0.000 0.000 1.126 162 W HN 0.585 nan 8.180 nan 0.000 0.545 163 D N -0.110 120.420 120.400 0.218 0.000 2.117 163 D HA -0.188 4.448 4.640 -0.006 0.000 0.197 163 D C 2.206 178.570 176.300 0.106 0.000 0.987 163 D CA 1.968 56.053 54.000 0.143 0.000 0.829 163 D CB -0.337 40.522 40.800 0.098 0.000 0.961 163 D HN -0.004 nan 8.370 nan 0.000 0.460 164 A N -0.183 122.677 122.820 0.067 0.000 1.933 164 A HA -0.125 4.192 4.320 -0.006 0.000 0.218 164 A C 2.476 180.090 177.584 0.050 0.000 1.175 164 A CA 1.576 53.636 52.037 0.038 0.000 0.628 164 A CB -0.825 18.173 19.000 -0.003 0.000 0.814 164 A HN 0.223 nan 8.150 nan 0.000 0.444 165 V N 0.090 120.042 119.914 0.063 0.000 2.295 165 V HA -0.289 3.827 4.120 -0.006 0.000 0.246 165 V C 2.636 178.812 176.094 0.138 0.000 1.049 165 V CA 2.276 64.631 62.300 0.093 0.000 1.024 165 V CB -0.842 31.074 31.823 0.154 0.000 0.648 165 V HN 0.541 nan 8.190 nan 0.000 0.447 166 R N -0.283 120.318 120.500 0.169 0.000 2.091 166 R HA -0.123 4.214 4.340 -0.006 0.000 0.238 166 R C 2.295 178.677 176.300 0.136 0.000 1.136 166 R CA 1.471 57.658 56.100 0.145 0.000 0.959 166 R CB -0.501 29.875 30.300 0.126 0.000 0.856 166 R HN 0.425 nan 8.270 nan 0.000 0.437 167 L N 0.604 121.894 121.223 0.111 0.000 2.083 167 L HA -0.198 4.139 4.340 -0.006 0.000 0.209 167 L C 2.579 179.509 176.870 0.100 0.000 1.083 167 L CA 1.060 55.959 54.840 0.098 0.000 0.752 167 L CB -0.414 41.689 42.059 0.073 0.000 0.899 167 L HN 0.193 nan 8.230 nan 0.000 0.433 168 Q N 0.001 119.854 119.800 0.089 0.000 2.083 168 Q HA -0.097 4.240 4.340 -0.006 0.000 0.198 168 Q C 2.390 178.460 176.000 0.117 0.000 0.969 168 Q CA 1.305 57.157 55.803 0.081 0.000 0.838 168 Q CB -0.338 28.431 28.738 0.051 0.000 0.900 168 Q HN 0.519 nan 8.270 nan 0.000 0.436 169 L N -0.069 121.240 121.223 0.144 0.000 2.083 169 L HA -0.162 4.175 4.340 -0.006 0.000 0.209 169 L C 2.385 179.479 176.870 0.373 0.000 1.083 169 L CA 0.739 55.711 54.840 0.221 0.000 0.752 169 L CB -0.589 41.599 42.059 0.215 0.000 0.899 169 L HN 0.021 nan 8.230 nan 0.000 0.433 170 V N 0.027 120.122 119.914 0.302 0.000 2.469 170 V HA -0.317 3.800 4.120 -0.006 0.000 0.251 170 V C 2.087 178.307 176.094 0.210 0.000 1.064 170 V CA 2.111 64.583 62.300 0.286 0.000 1.066 170 V CB -0.530 31.416 31.823 0.205 0.000 0.667 170 V HN 0.500 nan 8.190 nan 0.000 0.461 171 D N -0.135 120.366 120.400 0.168 0.000 2.310 171 D HA -0.129 4.508 4.640 -0.006 0.000 0.212 171 D C 1.865 178.250 176.300 0.142 0.000 0.965 171 D CA 0.745 54.819 54.000 0.123 0.000 0.879 171 D CB 0.075 40.930 40.800 0.091 0.000 0.921 171 D HN 0.235 nan 8.370 nan 0.000 0.510 172 K N -0.024 120.502 120.400 0.211 0.000 2.404 172 K HA 0.168 4.485 4.320 -0.006 0.000 0.194 172 K C 0.324 177.126 176.600 0.337 0.000 1.023 172 K CA -0.225 56.198 56.287 0.227 0.000 1.094 172 K CB 0.188 32.798 32.500 0.185 0.000 0.841 172 K HN 0.299 nan 8.250 nan 0.000 0.523 173 I N 1.417 122.179 120.570 0.321 0.000 2.662 173 I HA -0.066 4.101 4.170 -0.006 0.000 0.285 173 I C 1.197 177.385 176.117 0.118 0.000 1.161 173 I CA 0.948 62.369 61.300 0.202 0.000 1.415 173 I CB 0.085 38.104 38.000 0.033 0.000 1.385 173 I HN 0.498 nan 8.210 nan 0.000 0.552 174 G N 3.794 112.660 108.800 0.110 0.000 2.176 174 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.232 174 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.232 174 G C -0.170 174.779 174.900 0.082 0.000 0.986 174 G CA -0.475 44.666 45.100 0.068 0.000 0.643 174 G HN 0.565 nan 8.290 nan 0.000 0.522 175 D N -0.156 120.319 120.400 0.125 0.000 2.277 175 D HA 0.520 5.157 4.640 -0.006 0.000 0.250 175 D C 1.269 177.625 176.300 0.094 0.000 1.032 175 D CA -0.545 53.512 54.000 0.095 0.000 0.947 175 D CB 0.974 41.830 40.800 0.094 0.000 1.159 175 D HN 0.271 nan 8.370 nan 0.000 0.460 176 E N -0.375 119.857 120.200 0.053 0.000 2.299 176 E HA 0.043 4.390 4.350 -0.006 0.000 0.193 176 E C 0.193 176.809 176.600 0.027 0.000 0.998 176 E CA 0.334 56.755 56.400 0.035 0.000 0.851 176 E CB 0.315 30.023 29.700 0.013 0.000 0.795 176 E HN 0.426 nan 8.360 nan 0.000 0.492 177 S N -1.010 114.701 115.700 0.019 0.000 2.615 177 S HA 0.446 4.913 4.470 -0.006 0.000 0.269 177 S C -0.684 173.902 174.600 -0.022 0.000 1.161 177 S CA -0.925 57.267 58.200 -0.012 0.000 0.817 177 S CB 2.440 65.634 63.200 -0.011 0.000 1.131 177 S HN -0.073 nan 8.310 nan 0.000 0.467 178 T N 0.556 115.076 114.554 -0.057 0.000 2.916 178 T HA 0.688 5.034 4.350 -0.006 0.000 0.305 178 T C -1.408 173.261 174.700 -0.051 0.000 1.119 178 T CA -0.273 61.796 62.100 -0.052 0.000 1.008 178 T CB 1.843 70.662 68.868 -0.083 0.000 1.129 178 T HN 0.777 nan 8.240 nan 0.000 0.480 179 T N 4.699 119.233 114.554 -0.034 0.000 2.756 179 T HA 0.573 4.919 4.350 -0.006 0.000 0.290 179 T C 0.082 174.764 174.700 -0.031 0.000 0.985 179 T CA -0.515 61.567 62.100 -0.030 0.000 0.955 179 T CB -0.111 68.745 68.868 -0.019 0.000 0.930 179 T HN 0.645 nan 8.240 nan 0.000 0.451 180 I N 0.366 120.916 120.570 -0.034 0.000 2.412 180 I HA 0.643 4.809 4.170 -0.006 0.000 0.296 180 I C -0.228 175.872 176.117 -0.028 0.000 0.987 180 I CA -0.686 60.595 61.300 -0.032 0.000 1.180 180 I CB 1.660 39.641 38.000 -0.032 0.000 1.340 180 I HN 0.293 nan 8.210 nan 0.000 0.455 181 T N 6.454 120.989 114.554 -0.032 0.000 2.771 181 T HA 0.533 4.880 4.350 -0.006 0.000 0.291 181 T C 0.070 174.747 174.700 -0.038 0.000 0.954 181 T CA -0.481 61.600 62.100 -0.032 0.000 1.045 181 T CB 1.265 70.113 68.868 -0.034 0.000 0.917 181 T HN 0.618 nan 8.240 nan 0.000 0.484 182 V N 0.025 119.922 119.914 -0.028 0.000 3.001 182 V HA 1.025 5.142 4.120 -0.006 0.000 0.314 182 V C -0.689 175.391 176.094 -0.022 0.000 1.099 182 V CA -1.570 60.714 62.300 -0.026 0.000 0.989 182 V CB 1.810 33.629 31.823 -0.007 0.000 1.040 182 V HN 0.970 nan 8.190 nan 0.000 0.434 183 A N 3.069 125.875 122.820 -0.022 0.000 2.410 183 A HA 0.900 5.217 4.320 -0.006 0.000 0.289 183 A C -2.784 174.802 177.584 0.003 0.000 1.200 183 A CA -1.802 50.223 52.037 -0.019 0.000 0.751 183 A CB 0.941 19.917 19.000 -0.040 0.000 1.161 183 A HN 0.743 nan 8.150 nan 0.000 0.459 184 P HA 0.046 nan 4.420 nan 0.000 0.269 184 P C -0.019 177.335 177.300 0.091 0.000 1.211 184 P CA 0.030 63.171 63.100 0.068 0.000 0.781 184 P CB 0.254 31.990 31.700 0.060 0.000 0.877 185 F N 1.731 121.681 119.950 0.000 0.000 2.623 185 F HA 0.219 4.743 4.527 -0.005 0.000 0.383 185 F C 1.601 177.400 175.800 -0.002 0.000 1.077 185 F CA 1.971 59.971 58.000 0.001 0.000 1.268 185 F CB -0.397 38.608 39.000 0.007 0.000 1.053 185 F HN 0.655 nan 8.300 nan 0.000 0.571 186 G N 3.210 111.644 108.800 -0.611 0.000 2.184 186 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.264 186 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.264 186 G C 0.158 174.955 174.900 -0.173 0.000 0.975 186 G CA 0.312 45.159 45.100 -0.421 0.000 0.642 186 G HN 1.024 nan 8.290 nan 0.000 0.536 187 S N -0.116 115.512 115.700 -0.119 0.000 2.566 187 S HA 0.565 5.032 4.470 -0.006 0.000 0.298 187 S C 0.849 175.407 174.600 -0.070 0.000 1.083 187 S CA 0.414 58.575 58.200 -0.066 0.000 0.978 187 S CB 1.487 64.672 63.200 -0.024 0.000 1.073 187 S HN 0.351 nan 8.310 nan 0.000 0.491 188 D N 1.497 121.864 120.400 -0.056 0.000 2.367 188 D HA 0.052 4.689 4.640 -0.006 0.000 0.207 188 D C -0.046 176.232 176.300 -0.038 0.000 1.034 188 D CA 0.186 54.155 54.000 -0.051 0.000 0.861 188 D CB -0.097 40.674 40.800 -0.047 0.000 0.943 188 D HN 0.340 nan 8.370 nan 0.000 0.515 189 Q N 1.348 121.131 119.800 -0.030 0.000 2.281 189 Q HA 0.217 4.553 4.340 -0.006 0.000 0.267 189 Q C 0.018 176.006 176.000 -0.020 0.000 1.053 189 Q CA 0.320 56.110 55.803 -0.022 0.000 0.905 189 Q CB 0.977 29.706 28.738 -0.015 0.000 1.195 189 Q HN 0.304 nan 8.270 nan 0.000 0.398 190 R N 2.195 122.682 120.500 -0.022 0.000 2.457 190 R HA 0.560 4.896 4.340 -0.006 0.000 0.284 190 R C 0.238 176.528 176.300 -0.016 0.000 1.024 190 R CA -0.419 55.668 56.100 -0.022 0.000 1.025 190 R CB 1.170 31.454 30.300 -0.026 0.000 1.063 190 R HN 0.609 nan 8.270 nan 0.000 0.493 191 R N 0.068 120.559 120.500 -0.015 0.000 2.680 191 R HA 0.356 4.692 4.340 -0.006 0.000 0.269 191 R C -1.636 174.656 176.300 -0.013 0.000 1.026 191 R CA -1.009 55.084 56.100 -0.012 0.000 0.889 191 R CB 1.275 31.571 30.300 -0.007 0.000 1.241 191 R HN 0.314 nan 8.270 nan 0.000 0.463 192 D N 1.645 122.037 120.400 -0.013 0.000 2.210 192 D HA 0.412 5.048 4.640 -0.006 0.000 0.249 192 D C -0.382 175.911 176.300 -0.012 0.000 1.062 192 D CA -0.239 53.752 54.000 -0.014 0.000 0.891 192 D CB 2.090 42.882 40.800 -0.014 0.000 1.186 192 D HN 0.466 nan 8.370 nan 0.000 0.432 193 V N -1.007 118.898 119.914 -0.015 0.000 2.789 193 V HA 0.533 4.650 4.120 -0.006 0.000 0.311 193 V C -0.488 175.592 176.094 -0.022 0.000 1.073 193 V CA -1.008 61.283 62.300 -0.015 0.000 0.921 193 V CB 2.333 34.148 31.823 -0.013 0.000 1.009 193 V HN 0.190 nan 8.190 nan 0.000 0.426 194 K N 3.971 124.358 120.400 -0.021 0.000 2.201 194 K HA 0.599 4.915 4.320 -0.006 0.000 0.278 194 K C -0.918 175.659 176.600 -0.038 0.000 1.027 194 K CA -0.349 55.922 56.287 -0.028 0.000 0.909 194 K CB 1.758 34.248 32.500 -0.018 0.000 1.062 194 K HN 0.734 nan 8.250 nan 0.000 0.465 195 L N 2.399 123.585 121.223 -0.062 0.000 2.295 195 L HA 0.194 4.531 4.340 -0.006 0.000 0.285 195 L C 0.258 177.081 176.870 -0.078 0.000 1.035 195 L CA -0.873 53.913 54.840 -0.089 0.000 0.806 195 L CB 1.277 43.241 42.059 -0.158 0.000 1.214 195 L HN 0.477 nan 8.230 nan 0.000 0.426 196 D N 3.904 124.275 120.400 -0.047 0.000 2.339 196 D HA 0.202 4.838 4.640 -0.006 0.000 0.241 196 D C 0.375 176.672 176.300 -0.006 0.000 1.183 196 D CA -0.028 53.967 54.000 -0.009 0.000 0.859 196 D CB 1.187 42.007 40.800 0.033 0.000 1.067 196 D HN 0.396 nan 8.370 nan 0.000 0.484 197 L N 3.812 125.038 121.223 0.005 0.000 2.700 197 L HA 0.254 4.591 4.340 -0.006 0.000 0.234 197 L C 2.091 179.055 176.870 0.156 0.000 1.156 197 L CA -0.284 54.611 54.840 0.092 0.000 0.946 197 L CB 0.113 42.240 42.059 0.113 0.000 1.216 197 L HN 0.202 nan 8.230 nan 0.000 0.493 198 R N -0.273 120.246 120.500 0.030 0.000 2.127 198 R HA -0.106 4.231 4.340 -0.006 0.000 0.238 198 R C 1.021 177.156 176.300 -0.276 0.000 1.134 198 R CA 1.118 57.123 56.100 -0.158 0.000 0.975 198 R CB -0.115 30.004 30.300 -0.302 0.000 0.865 198 R HN 0.464 nan 8.270 nan 0.000 0.447 199 H N -2.456 116.704 119.070 0.149 0.000 2.512 199 H HA 0.027 4.586 4.556 0.004 0.000 0.276 199 H C -0.657 174.808 175.328 0.227 0.000 1.126 199 H CA -0.621 55.513 56.048 0.143 0.000 1.060 199 H CB -0.054 29.768 29.762 0.101 0.000 1.646 199 H HN 0.129 nan 8.280 nan 0.000 0.571 200 W N 2.624 123.993 121.300 0.114 0.000 2.266 200 W HA 0.476 5.131 4.660 -0.009 0.000 0.317 200 W C -0.770 175.828 176.519 0.133 0.000 1.310 200 W CA -0.866 56.557 57.345 0.129 0.000 1.207 200 W CB 0.516 30.051 29.460 0.125 0.000 1.199 200 W HN 0.131 nan 8.180 nan 0.000 0.544 201 A N 7.690 130.493 122.820 -0.027 0.000 2.488 201 A HA 0.756 5.073 4.320 -0.006 0.000 0.295 201 A C -1.829 175.705 177.584 -0.084 0.000 1.045 201 A CA -0.615 51.306 52.037 -0.194 0.000 0.703 201 A CB 0.383 19.343 19.000 -0.067 0.000 1.271 201 A HN 0.953 nan 8.150 nan 0.000 0.400 202 F N -0.512 119.215 119.950 -0.372 0.000 2.693 202 F HA 0.683 5.205 4.527 -0.007 0.000 0.309 202 F C -0.623 175.063 175.800 -0.190 0.000 1.129 202 F CA -0.876 56.991 58.000 -0.222 0.000 0.948 202 F CB 1.208 40.093 39.000 -0.191 0.000 1.315 202 F HN 0.458 nan 8.300 nan 0.000 0.447 203 E N 3.052 123.197 120.200 -0.092 0.000 1.932 203 E HA 0.180 4.527 4.350 -0.006 0.000 0.275 203 E C -2.067 174.479 176.600 -0.091 0.000 1.159 203 E CA -1.587 54.716 56.400 -0.163 0.000 0.905 203 E CB 0.821 30.494 29.700 -0.045 0.000 1.059 203 E HN 0.405 nan 8.360 nan 0.000 0.400 204 P HA -0.180 nan 4.420 nan 0.000 0.218 204 P C 0.361 177.706 177.300 0.076 0.000 1.146 204 P CA 1.145 64.192 63.100 -0.090 0.000 0.813 204 P CB 0.316 31.858 31.700 -0.263 0.000 0.778 205 D N -1.720 118.682 120.400 0.003 0.000 2.346 205 D HA 0.033 4.669 4.640 -0.006 0.000 0.206 205 D C 1.444 177.766 176.300 0.037 0.000 1.001 205 D CA 0.803 54.816 54.000 0.020 0.000 0.871 205 D CB 0.054 40.848 40.800 -0.009 0.000 0.943 205 D HN 0.207 nan 8.370 nan 0.000 0.518 206 K N -0.211 120.218 120.400 0.048 0.000 2.477 206 K HA 0.201 4.518 4.320 -0.006 0.000 0.208 206 K C -0.064 176.577 176.600 0.067 0.000 1.117 206 K CA 0.066 56.380 56.287 0.044 0.000 1.039 206 K CB 1.683 34.196 32.500 0.021 0.000 0.937 206 K HN 0.065 nan 8.250 nan 0.000 0.570 207 E N 0.730 121.008 120.200 0.129 0.000 2.369 207 E HA 0.121 4.467 4.350 -0.006 0.000 0.270 207 E C -1.554 175.110 176.600 0.107 0.000 0.909 207 E CA -0.812 55.669 56.400 0.134 0.000 0.775 207 E CB 1.834 31.651 29.700 0.194 0.000 1.270 207 E HN -0.102 nan 8.360 nan 0.000 0.445 208 D N 1.946 122.338 120.400 -0.013 0.000 2.295 208 D HA 0.142 4.779 4.640 -0.006 0.000 0.248 208 D C -1.829 174.288 176.300 -0.305 0.000 1.154 208 D CA -2.392 51.543 54.000 -0.109 0.000 0.857 208 D CB 1.388 42.124 40.800 -0.107 0.000 1.117 208 D HN 0.018 nan 8.370 nan 0.000 0.468 209 P HA -0.163 nan 4.420 nan 0.000 0.216 209 P C 1.525 178.681 177.300 -0.240 0.000 1.150 209 P CA 0.590 63.212 63.100 -0.797 0.000 0.843 209 P CB 0.337 31.794 31.700 -0.405 0.000 0.787 210 V N -0.330 119.481 119.914 -0.172 0.000 2.343 210 V HA -0.219 3.898 4.120 -0.006 0.000 0.247 210 V C 2.364 178.360 176.094 -0.164 0.000 1.051 210 V CA 2.337 64.543 62.300 -0.158 0.000 1.036 210 V CB -1.470 30.181 31.823 -0.287 0.000 0.654 210 V HN 0.160 nan 8.190 nan 0.000 0.451 211 S N 0.991 116.591 115.700 -0.167 0.000 2.382 211 S HA -0.190 4.277 4.470 -0.006 0.000 0.228 211 S C 2.161 176.739 174.600 -0.036 0.000 1.027 211 S CA 1.647 59.779 58.200 -0.113 0.000 0.991 211 S CB -0.419 62.723 63.200 -0.097 0.000 0.823 211 S HN 0.821 nan 8.310 nan 0.000 0.469 212 S N 1.592 117.292 115.700 -0.000 0.000 2.474 212 S HA 0.101 4.567 4.470 -0.006 0.000 0.235 212 S C 1.513 176.237 174.600 0.207 0.000 0.997 212 S CA 0.560 58.849 58.200 0.149 0.000 0.949 212 S CB -0.531 62.812 63.200 0.239 0.000 0.766 212 S HN 0.442 nan 8.310 nan 0.000 0.517 213 L N 0.712 121.983 121.223 0.080 0.000 2.558 213 L HA 0.327 4.664 4.340 -0.006 0.000 0.225 213 L C 1.869 178.724 176.870 -0.025 0.000 1.128 213 L CA 0.447 55.268 54.840 -0.032 0.000 0.868 213 L CB -0.424 41.546 42.059 -0.148 0.000 1.006 213 L HN 0.599 nan 8.230 nan 0.000 0.454 214 G N 0.613 109.403 108.800 -0.016 0.000 2.163 214 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.213 214 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.213 214 G C 0.086 174.957 174.900 -0.049 0.000 0.991 214 G CA -0.464 44.622 45.100 -0.023 0.000 0.653 214 G HN 0.221 nan 8.290 nan 0.000 0.518 215 I N 0.893 121.412 120.570 -0.085 0.000 2.336 215 I HA 0.442 4.609 4.170 -0.006 0.000 0.292 215 I C 0.680 176.671 176.117 -0.210 0.000 0.991 215 I CA -0.818 60.406 61.300 -0.125 0.000 1.227 215 I CB 1.535 39.453 38.000 -0.136 0.000 1.366 215 I HN 0.089 nan 8.210 nan 0.000 0.466 216 R N 7.980 128.373 120.500 -0.178 0.000 2.229 216 R HA 0.437 4.774 4.340 -0.006 0.000 0.332 216 R C -2.592 173.548 176.300 -0.267 0.000 0.989 216 R CA -1.630 54.341 56.100 -0.216 0.000 0.842 216 R CB 1.147 31.373 30.300 -0.123 0.000 1.119 216 R HN 0.226 nan 8.270 nan 0.000 0.456 217 P HA -0.036 nan 4.420 nan 0.000 0.269 217 P C -0.982 176.268 177.300 -0.084 0.000 1.209 217 P CA -0.049 62.758 63.100 -0.488 0.000 0.776 217 P CB 0.503 31.599 31.700 -1.007 0.000 0.876 218 R N 1.809 122.390 120.500 0.135 0.000 2.537 218 R HA 0.461 4.798 4.340 -0.006 0.000 0.280 218 R C 0.305 176.667 176.300 0.105 0.000 1.058 218 R CA 0.190 56.359 56.100 0.115 0.000 1.057 218 R CB -0.094 30.301 30.300 0.158 0.000 0.973 218 R HN 0.698 nan 8.270 nan 0.000 0.438 219 G N 0.000 108.834 108.800 0.056 0.000 5.446 219 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 219 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 219 G CA 0.000 45.119 45.100 0.032 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925