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 1bv4_1_C DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE XXXXXXXXXE DLTGXXXXXX XXXXXXXXXX XXXXXcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.492 176.600 -0.180 0.000 0.988 115 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 115 K CB 0.000 32.369 32.500 -0.219 0.000 1.064 116 Y N 0.911 121.023 120.300 -0.313 0.000 2.352 116 Y HA 0.743 5.294 4.550 0.002 0.000 0.326 116 Y C -0.950 174.753 175.900 -0.329 0.000 1.166 116 Y CA -1.765 56.183 58.100 -0.254 0.000 1.182 116 Y CB 0.432 38.877 38.460 -0.026 0.000 1.216 116 Y HN 0.409 nan 8.280 nan 0.000 0.474 117 F N 2.778 122.842 119.950 0.191 0.000 2.492 117 F HA 0.752 5.279 4.527 -0.000 0.000 0.327 117 F C -0.071 175.802 175.800 0.122 0.000 1.079 117 F CA -1.129 56.921 58.000 0.084 0.000 0.967 117 F CB 1.859 40.888 39.000 0.049 0.000 1.169 117 F HN 0.353 nan 8.300 nan 0.000 0.472 118 M N 2.011 121.796 119.600 0.309 0.000 2.378 118 M HA 0.390 4.871 4.480 0.001 0.000 0.289 118 M C -0.958 175.447 176.300 0.174 0.000 1.136 118 M CA -0.728 54.711 55.300 0.231 0.000 0.917 118 M CB 2.682 35.428 32.600 0.242 0.000 1.669 118 M HN 0.625 nan 8.290 nan 0.000 0.461 119 S N 1.001 116.776 115.700 0.125 0.000 2.549 119 S HA 0.727 5.198 4.470 0.001 0.000 0.297 119 S C 0.038 174.686 174.600 0.080 0.000 1.115 119 S CA -0.743 57.510 58.200 0.087 0.000 1.059 119 S CB 1.589 64.825 63.200 0.060 0.000 1.046 119 S HN 0.737 nan 8.310 nan 0.000 0.506 120 S N 0.937 116.680 115.700 0.072 0.000 2.614 120 S HA 0.269 4.740 4.470 0.001 0.000 0.265 120 S C 1.404 176.033 174.600 0.050 0.000 1.303 120 S CA -0.286 57.953 58.200 0.064 0.000 1.000 120 S CB 0.657 63.898 63.200 0.068 0.000 0.935 120 S HN 1.571 nan 8.310 nan 0.000 0.551 121 V N -1.261 118.678 119.914 0.042 0.000 2.725 121 V HA 0.293 4.413 4.120 0.001 0.000 0.247 121 V C 0.778 176.887 176.094 0.025 0.000 1.058 121 V CA 0.278 62.597 62.300 0.031 0.000 1.080 121 V CB -1.020 30.819 31.823 0.026 0.000 0.713 121 V HN 0.759 nan 8.190 nan 0.000 0.465 122 R N -0.066 120.451 120.500 0.029 0.000 2.919 122 R HA 0.669 5.009 4.340 0.001 0.000 0.260 122 R C -0.582 175.738 176.300 0.033 0.000 1.067 122 R CA -0.984 55.130 56.100 0.022 0.000 1.003 122 R CB 1.517 31.828 30.300 0.019 0.000 1.192 122 R HN 0.250 nan 8.270 nan 0.000 0.488 123 R N 1.193 121.704 120.500 0.018 0.000 2.532 123 R HA 0.549 4.889 4.340 0.001 0.000 0.272 123 R C 0.041 176.375 176.300 0.057 0.000 1.032 123 R CA -0.419 55.698 56.100 0.028 0.000 1.089 123 R CB 1.176 31.447 30.300 -0.048 0.000 1.098 123 R HN 0.623 nan 8.270 nan 0.000 0.526 124 M N -1.212 118.466 119.600 0.130 0.000 2.895 124 M HA 0.459 4.940 4.480 0.001 0.000 0.271 124 M C -3.072 173.408 176.300 0.299 0.000 1.174 124 M CA -2.294 53.095 55.300 0.148 0.000 0.816 124 M CB 2.207 34.874 32.600 0.111 0.000 1.647 124 M HN 0.185 nan 8.290 nan 0.000 0.506 125 P HA 0.193 nan 4.420 nan 0.000 0.274 125 P C 0.434 177.757 177.300 0.037 0.000 1.256 125 P CA -0.574 62.672 63.100 0.244 0.000 0.795 125 P CB 0.579 32.342 31.700 0.105 0.000 1.038 126 L N 1.797 122.803 121.223 -0.362 0.000 2.083 126 L HA -0.167 4.173 4.340 0.001 0.000 0.209 126 L C 1.655 178.366 176.870 -0.265 0.000 1.083 126 L CA 1.932 56.393 54.840 -0.633 0.000 0.752 126 L CB -1.305 40.217 42.059 -0.895 0.000 0.899 126 L HN 0.328 nan 8.230 nan 0.000 0.433 127 N N -0.744 117.861 118.700 -0.158 0.000 2.036 127 N HA -0.278 4.462 4.740 0.001 0.000 0.195 127 N C 1.972 177.447 175.510 -0.058 0.000 1.037 127 N CA 1.488 54.483 53.050 -0.092 0.000 0.855 127 N CB -0.239 38.215 38.487 -0.055 0.000 1.033 127 N HN 0.308 nan 8.380 nan 0.000 0.423 128 R N 0.931 121.414 120.500 -0.029 0.000 2.120 128 R HA -0.078 4.263 4.340 0.001 0.000 0.234 128 R C 2.128 178.427 176.300 -0.003 0.000 1.123 128 R CA 1.233 57.330 56.100 -0.004 0.000 0.975 128 R CB -0.110 30.202 30.300 0.021 0.000 0.866 128 R HN 0.192 nan 8.270 nan 0.000 0.446 129 A N 2.038 124.850 122.820 -0.014 0.000 1.873 129 A HA -0.206 4.115 4.320 0.001 0.000 0.215 129 A C 1.970 179.529 177.584 -0.041 0.000 1.186 129 A CA 1.761 53.794 52.037 -0.008 0.000 0.616 129 A CB -0.403 18.593 19.000 -0.007 0.000 0.823 129 A HN 0.545 nan 8.150 nan 0.000 0.442 130 K N -0.276 120.077 120.400 -0.079 0.000 2.097 130 K HA 0.079 4.399 4.320 0.001 0.000 0.206 130 K C 2.036 178.610 176.600 -0.044 0.000 1.049 130 K CA 1.348 57.589 56.287 -0.077 0.000 0.933 130 K CB -0.516 31.928 32.500 -0.094 0.000 0.717 130 K HN 0.248 nan 8.250 nan 0.000 0.442 131 A N 2.004 124.805 122.820 -0.031 0.000 1.877 131 A HA -0.116 4.204 4.320 0.001 0.000 0.216 131 A C 2.220 179.807 177.584 0.005 0.000 1.186 131 A CA 1.380 53.410 52.037 -0.012 0.000 0.620 131 A CB -0.661 18.334 19.000 -0.009 0.000 0.822 131 A HN 0.341 nan 8.150 nan 0.000 0.443 132 L N 0.180 121.410 121.223 0.012 0.000 1.989 132 L HA -0.206 4.135 4.340 0.001 0.000 0.211 132 L C 2.477 179.381 176.870 0.057 0.000 1.071 132 L CA 2.526 57.388 54.840 0.035 0.000 0.749 132 L CB -1.084 41.000 42.059 0.042 0.000 0.890 132 L HN 0.482 nan 8.230 nan 0.000 0.431 133 c N -0.466 118.152 118.600 0.029 0.000 2.440 133 c HA -0.095 4.475 4.570 0.001 0.000 0.278 133 c C 3.138 177.252 174.090 0.039 0.000 1.295 133 c CA 0.988 57.328 56.329 0.019 0.000 1.738 133 c CB -1.499 40.939 42.510 -0.120 0.000 1.987 133 c HN 0.815 nan 8.230 nan 0.000 0.492 134 S N 1.279 116.983 115.700 0.007 0.000 2.406 134 S HA -0.168 4.302 4.470 0.001 0.000 0.228 134 S C 1.653 176.280 174.600 0.045 0.000 1.020 134 S CA 1.632 59.841 58.200 0.015 0.000 0.965 134 S CB -0.476 62.719 63.200 -0.009 0.000 0.798 134 S HN 0.564 nan 8.310 nan 0.000 0.488 135 E N 1.588 121.815 120.200 0.046 0.000 2.204 135 E HA 0.033 4.383 4.350 0.001 0.000 0.195 135 E C 1.317 177.953 176.600 0.059 0.000 0.990 135 E CA 0.947 57.372 56.400 0.042 0.000 0.821 135 E CB -0.472 29.247 29.700 0.033 0.000 0.750 135 E HN 0.669 nan 8.360 nan 0.000 0.477 136 L N 0.321 121.609 121.223 0.109 0.000 2.741 136 L HA 0.205 4.545 4.340 0.001 0.000 0.237 136 L C 0.030 177.017 176.870 0.195 0.000 1.178 136 L CA 0.087 54.993 54.840 0.111 0.000 0.973 136 L CB -0.125 41.988 42.059 0.090 0.000 1.255 136 L HN 0.099 nan 8.230 nan 0.000 0.498 137 Q N -0.648 119.254 119.800 0.169 0.000 2.502 137 Q HA -0.166 4.175 4.340 0.001 0.000 0.273 137 Q C 0.417 176.546 176.000 0.215 0.000 1.127 137 Q CA 0.513 56.407 55.803 0.152 0.000 0.952 137 Q CB -1.897 26.904 28.738 0.105 0.000 1.333 137 Q HN 0.656 nan 8.270 nan 0.000 0.494 138 G N -0.938 107.961 108.800 0.165 0.000 3.262 138 G HA2 0.791 4.751 3.960 0.001 0.000 0.229 138 G HA3 0.791 4.751 3.960 0.001 0.000 0.229 138 G C -0.921 173.827 174.900 -0.252 0.000 1.280 138 G CA 0.376 45.333 45.100 -0.238 0.000 0.951 138 G HN 0.057 nan 8.290 nan 0.000 0.589 139 T N -1.921 112.402 114.554 -0.384 0.000 2.792 139 T HA 0.438 4.788 4.350 0.001 0.000 0.303 139 T C -0.977 173.583 174.700 -0.235 0.000 1.310 139 T CA -0.356 61.609 62.100 -0.224 0.000 1.007 139 T CB 1.413 70.193 68.868 -0.148 0.000 1.335 139 T HN 0.545 nan 8.240 nan 0.000 0.504 140 V N 2.987 122.810 119.914 -0.153 0.000 2.540 140 V HA 0.424 4.544 4.120 0.001 0.000 0.297 140 V C 1.274 177.307 176.094 -0.101 0.000 1.024 140 V CA 0.020 62.247 62.300 -0.121 0.000 1.105 140 V CB 0.327 32.084 31.823 -0.109 0.000 0.938 140 V HN 1.114 nan 8.190 nan 0.000 0.482 141 A N 4.744 127.528 122.820 -0.060 0.000 2.573 141 A HA 0.270 4.590 4.320 0.001 0.000 0.250 141 A C 0.647 178.193 177.584 -0.063 0.000 1.049 141 A CA 0.460 52.506 52.037 0.015 0.000 0.767 141 A CB -0.384 18.618 19.000 0.004 0.000 0.965 141 A HN 0.860 nan 8.150 nan 0.000 0.514 142 T N 6.323 120.871 114.554 -0.009 0.000 2.833 142 T HA 0.481 4.831 4.350 0.001 0.000 0.297 142 T C -2.769 171.943 174.700 0.019 0.000 1.015 142 T CA -0.829 61.239 62.100 -0.053 0.000 0.963 142 T CB 1.317 70.165 68.868 -0.033 0.000 0.955 142 T HN 0.433 nan 8.240 nan 0.000 0.449 143 P HA 0.251 nan 4.420 nan 0.000 0.267 143 P C 0.608 178.022 177.300 0.191 0.000 1.209 143 P CA -0.442 62.733 63.100 0.125 0.000 0.763 143 P CB 0.745 32.589 31.700 0.240 0.000 0.816 144 R N 2.105 122.699 120.500 0.155 0.000 2.254 144 R HA 0.200 4.541 4.340 0.001 0.000 0.193 144 R C 0.372 176.738 176.300 0.111 0.000 0.929 144 R CA 0.432 56.609 56.100 0.127 0.000 1.038 144 R CB -0.543 29.816 30.300 0.099 0.000 1.009 144 R HN 0.651 nan 8.270 nan 0.000 0.512 145 N N -2.835 115.934 118.700 0.115 0.000 3.020 145 N HA 0.270 5.010 4.740 0.001 0.000 0.248 145 N C 0.132 175.690 175.510 0.080 0.000 1.480 145 N CA -0.052 53.045 53.050 0.078 0.000 0.874 145 N CB 0.315 38.839 38.487 0.061 0.000 1.433 145 N HN -0.198 nan 8.380 nan 0.000 0.530 146 A N -0.143 122.704 122.820 0.045 0.000 1.978 146 A HA -0.184 4.137 4.320 0.001 0.000 0.220 146 A C 1.540 179.152 177.584 0.048 0.000 1.170 146 A CA 1.764 53.823 52.037 0.036 0.000 0.636 146 A CB -0.986 18.019 19.000 0.008 0.000 0.810 146 A HN 0.793 nan 8.150 nan 0.000 0.448 147 E N -0.419 119.813 120.200 0.052 0.000 2.028 147 E HA -0.199 4.151 4.350 0.001 0.000 0.191 147 E C 2.047 178.689 176.600 0.070 0.000 0.988 147 E CA 1.374 57.809 56.400 0.058 0.000 0.799 147 E CB -0.212 29.526 29.700 0.062 0.000 0.755 147 E HN 0.741 nan 8.360 nan 0.000 0.447 148 E N 0.676 120.932 120.200 0.093 0.000 2.072 148 E HA -0.195 4.156 4.350 0.001 0.000 0.191 148 E C 1.976 178.571 176.600 -0.009 0.000 0.985 148 E CA 0.957 57.418 56.400 0.103 0.000 0.801 148 E CB -0.088 29.717 29.700 0.175 0.000 0.750 148 E HN 0.097 nan 8.360 nan 0.000 0.452 149 N N 0.908 119.639 118.700 0.052 0.000 2.094 149 N HA -0.224 4.516 4.740 0.001 0.000 0.191 149 N C 1.790 177.298 175.510 -0.002 0.000 1.023 149 N CA 1.403 54.493 53.050 0.068 0.000 0.857 149 N CB 0.029 38.643 38.487 0.213 0.000 1.013 149 N HN -0.023 nan 8.380 nan 0.000 0.426 150 R N -0.436 120.070 120.500 0.010 0.000 2.075 150 R HA 0.015 4.355 4.340 0.001 0.000 0.232 150 R C 2.043 178.320 176.300 -0.037 0.000 1.126 150 R CA 1.338 57.437 56.100 -0.001 0.000 0.963 150 R CB -0.343 29.968 30.300 0.019 0.000 0.858 150 R HN 0.311 nan 8.270 nan 0.000 0.435 151 A N 0.788 123.579 122.820 -0.048 0.000 1.898 151 A HA -0.119 4.201 4.320 0.001 0.000 0.216 151 A C 2.115 179.550 177.584 -0.248 0.000 1.181 151 A CA 1.278 53.281 52.037 -0.058 0.000 0.620 151 A CB -0.472 18.573 19.000 0.075 0.000 0.819 151 A HN 0.337 nan 8.150 nan 0.000 0.442 152 I N -0.854 119.427 120.570 -0.481 0.000 2.226 152 I HA -0.247 3.923 4.170 0.001 0.000 0.245 152 I C 2.778 178.730 176.117 -0.274 0.000 1.100 152 I CA 1.366 62.296 61.300 -0.617 0.000 1.374 152 I CB -0.317 37.317 38.000 -0.610 0.000 1.057 152 I HN 0.359 nan 8.210 nan 0.000 0.413 153 Q N 1.106 120.808 119.800 -0.163 0.000 2.119 153 Q HA -0.230 4.110 4.340 0.001 0.000 0.201 153 Q C 1.835 177.800 176.000 -0.059 0.000 0.972 153 Q CA 1.702 57.454 55.803 -0.086 0.000 0.847 153 Q CB -0.428 28.287 28.738 -0.038 0.000 0.903 153 Q HN 0.463 nan 8.270 nan 0.000 0.433 154 N N -0.630 118.038 118.700 -0.054 0.000 2.223 154 N HA -0.122 4.618 4.740 0.001 0.000 0.185 154 N C 1.592 177.100 175.510 -0.004 0.000 1.016 154 N CA 1.376 54.417 53.050 -0.016 0.000 0.863 154 N CB 0.062 38.551 38.487 0.004 0.000 0.983 154 N HN 0.029 nan 8.380 nan 0.000 0.429 155 V N 0.158 120.060 119.914 -0.020 0.000 2.407 155 V HA 0.166 4.286 4.120 0.001 0.000 0.245 155 V C 0.987 177.086 176.094 0.008 0.000 1.041 155 V CA 1.052 63.364 62.300 0.020 0.000 1.040 155 V CB -0.866 30.990 31.823 0.054 0.000 0.671 155 V HN 0.423 nan 8.190 nan 0.000 0.455 156 A N 0.336 123.140 122.820 -0.027 0.000 2.362 156 A HA 0.322 4.642 4.320 0.001 0.000 0.276 156 A C 0.689 178.267 177.584 -0.011 0.000 1.153 156 A CA -0.163 51.863 52.037 -0.019 0.000 0.813 156 A CB 0.086 19.058 19.000 -0.046 0.000 1.081 156 A HN 0.436 nan 8.150 nan 0.000 0.507 157 K N 1.422 121.823 120.400 0.002 0.000 2.576 157 K HA 0.225 4.545 4.320 0.001 0.000 0.209 157 K C -0.871 175.730 176.600 0.002 0.000 1.049 157 K CA 0.043 56.332 56.287 0.003 0.000 1.140 157 K CB 0.120 32.626 32.500 0.009 0.000 0.871 157 K HN 0.838 nan 8.250 nan 0.000 0.479 158 D N -1.383 119.016 120.400 -0.001 0.000 2.808 158 D HA 0.019 4.659 4.640 0.001 0.000 0.294 158 D C -0.993 175.308 176.300 0.001 0.000 1.278 158 D CA -0.582 53.420 54.000 0.003 0.000 0.756 158 D CB 1.263 42.067 40.800 0.006 0.000 1.271 158 D HN -0.247 nan 8.370 nan 0.000 0.425 159 V N 0.511 120.436 119.914 0.018 0.000 2.752 159 V HA 0.448 4.568 4.120 0.001 0.000 0.306 159 V C 0.687 176.774 176.094 -0.012 0.000 1.099 159 V CA 1.101 63.407 62.300 0.009 0.000 1.240 159 V CB -0.102 31.787 31.823 0.110 0.000 0.887 159 V HN 0.708 nan 8.190 nan 0.000 0.499 160 A N 4.691 127.438 122.820 -0.122 0.000 2.572 160 A HA 0.804 5.124 4.320 0.001 0.000 0.295 160 A C -0.939 176.503 177.584 -0.237 0.000 1.072 160 A CA -0.655 51.303 52.037 -0.131 0.000 0.691 160 A CB 0.958 19.922 19.000 -0.059 0.000 1.291 160 A HN 0.470 nan 8.150 nan 0.000 0.404 161 F N 0.565 120.420 119.950 -0.159 0.000 2.496 161 F HA 0.464 4.992 4.527 0.000 0.000 0.344 161 F C 0.622 176.273 175.800 -0.249 0.000 1.155 161 F CA 0.285 58.146 58.000 -0.232 0.000 1.302 161 F CB 0.537 39.454 39.000 -0.138 0.000 1.159 161 F HN 0.366 nan 8.300 nan 0.000 0.595 162 L N 0.762 121.959 121.223 -0.043 0.000 2.303 162 L HA 0.506 4.847 4.340 0.001 0.000 0.266 162 L C 0.791 177.555 176.870 -0.177 0.000 1.011 162 L CA -0.996 53.711 54.840 -0.222 0.000 0.818 162 L CB 1.674 43.433 42.059 -0.500 0.000 1.326 162 L HN 0.682 nan 8.230 nan 0.000 0.435 163 G N 1.965 110.658 108.800 -0.179 0.000 3.541 163 G HA2 0.453 4.413 3.960 0.001 0.000 0.253 163 G HA3 0.453 4.413 3.960 0.001 0.000 0.253 163 G C -0.133 174.685 174.900 -0.136 0.000 1.017 163 G CA 0.104 45.116 45.100 -0.147 0.000 1.832 163 G HN 0.298 nan 8.290 nan 0.000 0.649 175 D N 0.271 120.664 120.400 -0.011 0.000 2.371 175 D HA 0.082 4.723 4.640 0.001 0.000 0.242 175 D C 1.165 177.440 176.300 -0.041 0.000 1.218 175 D CA -0.402 53.579 54.000 -0.032 0.000 0.945 175 D CB 0.603 41.389 40.800 -0.024 0.000 1.137 175 D HN 0.442 nan 8.370 nan 0.000 0.464 176 L N -0.733 120.455 121.223 -0.058 0.000 2.556 176 L HA -0.103 4.237 4.340 0.001 0.000 0.230 176 L C 1.185 178.029 176.870 -0.044 0.000 1.163 176 L CA 1.511 56.314 54.840 -0.060 0.000 0.819 176 L CB -1.169 40.844 42.059 -0.076 0.000 0.939 176 L HN 0.707 nan 8.230 nan 0.000 0.452 177 T N -3.734 110.800 114.554 -0.034 0.000 3.516 177 T HA 0.533 4.883 4.350 0.001 0.000 0.300 177 T C 0.531 175.221 174.700 -0.016 0.000 0.995 177 T CA 0.001 62.087 62.100 -0.024 0.000 0.982 177 T CB 0.641 69.494 68.868 -0.024 0.000 1.199 177 T HN 0.405 nan 8.240 nan 0.000 0.481 201 V N 1.566 121.485 119.914 0.008 0.000 2.709 201 V HA 0.801 4.922 4.120 0.001 0.000 0.308 201 V C -0.545 175.464 176.094 -0.141 0.000 1.062 201 V CA -0.420 61.840 62.300 -0.068 0.000 0.901 201 V CB 1.673 33.408 31.823 -0.146 0.000 1.003 201 V HN 0.929 nan 8.190 nan 0.000 0.425 202 V N 2.610 122.367 119.914 -0.262 0.000 2.823 202 V HA 0.803 4.923 4.120 0.001 0.000 0.312 202 V C -0.938 174.982 176.094 -0.291 0.000 1.072 202 V CA -1.032 61.024 62.300 -0.407 0.000 0.937 202 V CB 1.920 33.285 31.823 -0.764 0.000 1.013 202 V HN 0.731 nan 8.190 nan 0.000 0.430 203 L N 4.399 125.455 121.223 -0.279 0.000 2.272 203 L HA 0.631 4.971 4.340 0.001 0.000 0.289 203 L C -0.365 176.460 176.870 -0.074 0.000 1.032 203 L CA -0.025 54.723 54.840 -0.152 0.000 0.810 203 L CB 0.698 42.642 42.059 -0.192 0.000 1.205 203 L HN 0.762 nan 8.230 nan 0.000 0.422 204 L N 3.187 124.413 121.223 0.004 0.000 2.454 204 L HA 0.356 4.697 4.340 0.001 0.000 0.256 204 L C 1.645 178.523 176.870 0.013 0.000 1.136 204 L CA -0.086 54.758 54.840 0.007 0.000 0.804 204 L CB 0.898 42.974 42.059 0.027 0.000 1.181 204 L HN 0.795 nan 8.230 nan 0.000 0.469 205 T N -2.790 111.770 114.554 0.010 0.000 2.929 205 T HA -0.133 4.217 4.350 0.001 0.000 0.271 205 T C 1.119 175.827 174.700 0.014 0.000 1.085 205 T CA 1.260 63.365 62.100 0.009 0.000 1.125 205 T CB -0.625 68.248 68.868 0.008 0.000 0.874 205 T HN 0.739 nan 8.240 nan 0.000 0.494 206 N N 1.159 119.871 118.700 0.021 0.000 2.398 206 N HA 0.279 5.020 4.740 0.001 0.000 0.188 206 N C 1.542 177.071 175.510 0.031 0.000 1.122 206 N CA 0.566 53.628 53.050 0.021 0.000 0.866 206 N CB -0.468 38.029 38.487 0.016 0.000 0.970 206 N HN 0.568 nan 8.380 nan 0.000 0.462 207 G N -0.915 107.916 108.800 0.051 0.000 2.199 207 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 207 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 207 G C -0.032 174.964 174.900 0.159 0.000 0.982 207 G CA 0.298 45.451 45.100 0.089 0.000 0.632 207 G HN 0.342 nan 8.290 nan 0.000 0.529 208 K N -0.392 120.080 120.400 0.121 0.000 2.126 208 K HA 0.485 4.805 4.320 0.001 0.000 0.257 208 K C -0.102 176.695 176.600 0.328 0.000 1.007 208 K CA -0.519 55.841 56.287 0.122 0.000 0.928 208 K CB 0.552 33.072 32.500 0.033 0.000 1.013 208 K HN 0.196 nan 8.250 nan 0.000 0.473 209 W N 0.903 122.177 121.300 -0.044 0.000 2.496 209 W HA 0.407 5.067 4.660 -0.000 0.000 0.327 209 W C 0.246 176.734 176.519 -0.051 0.000 1.086 209 W CA -0.735 56.577 57.345 -0.054 0.000 1.222 209 W CB 0.003 29.435 29.460 -0.046 0.000 1.304 209 W HN 0.433 nan 8.180 nan 0.000 0.547 210 N N 1.348 120.139 118.700 0.152 0.000 2.272 210 N HA 0.100 4.840 4.740 0.001 0.000 0.305 210 N C -1.477 174.057 175.510 0.041 0.000 1.103 210 N CA -0.771 52.320 53.050 0.068 0.000 0.791 210 N CB 2.093 40.589 38.487 0.015 0.000 1.356 210 N HN 0.291 nan 8.380 nan 0.000 0.486 211 D N 2.434 122.862 120.400 0.047 0.000 2.347 211 D HA 0.248 4.888 4.640 0.001 0.000 0.235 211 D C -0.637 175.681 176.300 0.030 0.000 1.149 211 D CA -0.246 53.779 54.000 0.042 0.000 0.850 211 D CB 0.887 41.718 40.800 0.051 0.000 1.061 211 D HN 0.277 nan 8.370 nan 0.000 0.487 212 V N 1.609 121.536 119.914 0.022 0.000 3.126 212 V HA 0.735 4.855 4.120 0.001 0.000 0.314 212 V C -2.719 173.442 176.094 0.112 0.000 1.138 212 V CA -2.098 60.236 62.300 0.057 0.000 1.034 212 V CB 1.765 33.587 31.823 -0.001 0.000 1.075 212 V HN 0.349 nan 8.190 nan 0.000 0.442 213 P HA 0.168 nan 4.420 nan 0.000 0.271 213 P C 0.608 178.038 177.300 0.216 0.000 1.216 213 P CA 0.048 63.237 63.100 0.148 0.000 0.776 213 P CB 1.111 32.892 31.700 0.134 0.000 0.881 214 c N 1.849 120.518 118.600 0.114 0.000 2.466 214 c HA -0.059 4.512 4.570 0.001 0.000 0.283 214 c C 2.485 176.622 174.090 0.078 0.000 1.472 214 c CA 1.389 57.736 56.329 0.030 0.000 1.765 214 c CB -1.940 40.531 42.510 -0.065 0.000 1.724 214 c HN 0.685 nan 8.230 nan 0.000 0.560 215 S N -1.197 114.588 115.700 0.142 0.000 2.517 215 S HA 0.063 4.533 4.470 0.001 0.000 0.214 215 S C 0.091 174.807 174.600 0.194 0.000 0.991 215 S CA 0.085 58.363 58.200 0.130 0.000 0.906 215 S CB 0.004 63.251 63.200 0.078 0.000 0.789 215 S HN 0.535 nan 8.310 nan 0.000 0.513 216 D N 2.279 122.865 120.400 0.310 0.000 2.383 216 D HA 0.410 5.050 4.640 0.001 0.000 0.248 216 D C -0.498 175.999 176.300 0.328 0.000 1.170 216 D CA 0.161 54.311 54.000 0.251 0.000 0.977 216 D CB 1.451 42.400 40.800 0.248 0.000 1.120 216 D HN 0.136 nan 8.370 nan 0.000 0.481 217 S N 0.344 116.015 115.700 -0.049 0.000 2.462 217 S HA 0.588 5.059 4.470 0.001 0.000 0.294 217 S C -0.664 173.626 174.600 -0.516 0.000 1.144 217 S CA -0.552 57.613 58.200 -0.058 0.000 1.088 217 S CB 0.427 63.590 63.200 -0.063 0.000 1.009 217 S HN 0.235 nan 8.310 nan 0.000 0.484 218 F N 0.366 120.206 119.950 -0.182 0.000 2.726 218 F HA 0.520 5.047 4.527 0.000 0.000 0.324 218 F C -0.045 175.681 175.800 -0.123 0.000 1.140 218 F CA -1.237 56.590 58.000 -0.288 0.000 0.964 218 F CB 0.585 39.188 39.000 -0.662 0.000 1.399 218 F HN 0.264 nan 8.300 nan 0.000 0.491 219 L N 1.407 122.692 121.223 0.102 0.000 2.476 219 L HA 0.448 4.788 4.340 0.001 0.000 0.264 219 L C -0.626 176.314 176.870 0.117 0.000 1.224 219 L CA -0.490 54.398 54.840 0.081 0.000 0.821 219 L CB 0.564 42.649 42.059 0.043 0.000 1.101 219 L HN 0.225 nan 8.230 nan 0.000 0.488 220 V N 1.980 121.960 119.914 0.110 0.000 2.604 220 V HA 0.420 4.541 4.120 0.001 0.000 0.305 220 V C -0.294 175.839 176.094 0.066 0.000 1.043 220 V CA -0.643 61.727 62.300 0.116 0.000 0.888 220 V CB 2.163 34.057 31.823 0.119 0.000 0.995 220 V HN 0.378 nan 8.190 nan 0.000 0.429 221 V N 3.111 123.047 119.914 0.037 0.000 2.444 221 V HA 0.390 4.510 4.120 0.001 0.000 0.294 221 V C -0.195 175.910 176.094 0.019 0.000 1.022 221 V CA -0.421 61.899 62.300 0.034 0.000 0.850 221 V CB 1.615 33.425 31.823 -0.021 0.000 0.992 221 V HN 1.013 nan 8.190 nan 0.000 0.426 222 c N 4.492 123.101 118.600 0.014 0.000 2.370 222 c HA 0.663 5.234 4.570 0.001 0.000 0.354 222 c C 0.301 174.202 174.090 -0.316 0.000 1.218 222 c CA -0.733 55.475 56.329 -0.202 0.000 2.154 222 c CB 0.588 42.956 42.510 -0.236 0.000 2.391 222 c HN 0.994 nan 8.230 nan 0.000 0.540 223 E N 1.334 121.193 120.200 -0.567 0.000 2.199 223 E HA 0.720 5.070 4.350 0.001 0.000 0.269 223 E C -1.722 174.281 176.600 -0.994 0.000 0.899 223 E CA -0.377 55.677 56.400 -0.577 0.000 0.772 223 E CB 1.140 30.719 29.700 -0.201 0.000 1.155 223 E HN 0.487 nan 8.360 nan 0.000 0.408 224 F N 1.150 120.819 119.950 -0.469 0.000 2.540 224 F HA 0.416 4.944 4.527 0.000 0.000 0.317 224 F C 0.539 176.236 175.800 -0.173 0.000 1.104 224 F CA -0.867 56.872 58.000 -0.434 0.000 0.913 224 F CB 2.367 40.840 39.000 -0.878 0.000 1.170 224 F HN 0.526 nan 8.300 nan 0.000 0.450 225 S N 0.000 115.786 115.700 0.144 0.000 2.498 225 S HA 0.000 4.470 4.470 0.001 0.000 0.327 225 S CA 0.000 58.297 58.200 0.161 0.000 1.107 225 S CB 0.000 63.241 63.200 0.068 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517