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 1rdj_1_2 DATA FIRST_RESID 114 DATA SEQUENCE KKYFMSSVRR MPLNRAKALc SELQGTVATP RNAEENRAIQ NVAKDVAFLG DATA SEQUENCE ITDQRTENVF EDLTGNRVRY TNWNEGEPNN VGSGENcVVL LTNGKWNDVP DATA SEQUENCE cSDSFLVVcE FS 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 114 K HA 0.000 nan 4.320 nan 0.000 0.191 114 K C 0.000 176.174 176.600 -0.710 0.000 0.988 114 K CA 0.000 56.105 56.287 -0.303 0.000 0.838 114 K CB 0.000 32.419 32.500 -0.134 0.000 1.064 115 K N 1.570 121.602 120.400 -0.613 0.000 2.143 115 K HA 0.371 4.878 4.320 0.310 0.000 0.272 115 K C -1.306 174.738 176.600 -0.928 0.000 1.001 115 K CA -0.588 55.205 56.287 -0.824 0.000 0.915 115 K CB 0.688 32.779 32.500 -0.682 0.000 1.047 115 K HN 0.284 nan 8.250 nan 0.000 0.458 116 Y N 1.341 121.367 120.300 -0.456 0.000 2.409 116 Y HA 0.445 5.181 4.550 0.310 0.000 0.343 116 Y C -0.580 175.089 175.900 -0.385 0.000 0.973 116 Y CA -1.154 56.761 58.100 -0.308 0.000 1.064 116 Y CB 0.853 39.272 38.460 -0.070 0.000 1.207 116 Y HN 0.319 nan 8.280 nan 0.000 0.452 117 F N 2.907 123.017 119.950 0.268 0.000 2.495 117 F HA 0.756 5.469 4.527 0.310 0.000 0.327 117 F C -0.509 175.412 175.800 0.202 0.000 1.103 117 F CA -0.988 57.133 58.000 0.202 0.000 0.949 117 F CB 1.714 40.777 39.000 0.105 0.000 1.142 117 F HN 0.270 nan 8.300 nan 0.000 0.457 118 M N 1.894 121.737 119.600 0.406 0.000 2.393 118 M HA 0.405 5.071 4.480 0.310 0.000 0.299 118 M C -0.369 176.070 176.300 0.230 0.000 1.103 118 M CA -0.386 55.079 55.300 0.276 0.000 0.910 118 M CB 2.408 35.165 32.600 0.261 0.000 1.659 118 M HN 0.444 nan 8.290 nan 0.000 0.445 119 S N 0.925 116.720 115.700 0.158 0.000 2.565 119 S HA 0.790 5.446 4.470 0.310 0.000 0.290 119 S C -0.065 174.600 174.600 0.109 0.000 1.150 119 S CA -0.640 57.634 58.200 0.124 0.000 1.058 119 S CB 0.753 64.007 63.200 0.090 0.000 1.032 119 S HN 0.792 nan 8.310 nan 0.000 0.510 120 S N 2.931 118.694 115.700 0.105 0.000 2.645 120 S HA 0.374 5.030 4.470 0.310 0.000 0.266 120 S C 0.943 175.586 174.600 0.072 0.000 1.258 120 S CA -0.649 57.607 58.200 0.092 0.000 0.990 120 S CB 0.970 64.230 63.200 0.100 0.000 0.967 120 S HN 0.557 nan 8.310 nan 0.000 0.556 121 V N 0.812 120.762 119.914 0.059 0.000 2.672 121 V HA 0.130 4.437 4.120 0.310 0.000 0.242 121 V C 1.367 177.486 176.094 0.042 0.000 1.059 121 V CA 1.108 63.435 62.300 0.045 0.000 1.081 121 V CB -0.772 31.073 31.823 0.036 0.000 0.752 121 V HN 0.930 nan 8.190 nan 0.000 0.472 122 R N 1.163 121.690 120.500 0.046 0.000 2.596 122 R HA 0.580 5.106 4.340 0.310 0.000 0.267 122 R C -0.459 175.872 176.300 0.052 0.000 1.026 122 R CA -0.742 55.381 56.100 0.039 0.000 1.087 122 R CB 0.995 31.315 30.300 0.034 0.000 1.132 122 R HN 0.146 nan 8.270 nan 0.000 0.531 123 R N 1.375 121.896 120.500 0.034 0.000 2.540 123 R HA 0.513 5.039 4.340 0.310 0.000 0.287 123 R C -0.179 176.153 176.300 0.053 0.000 0.980 123 R CA -0.691 55.431 56.100 0.037 0.000 0.966 123 R CB 1.636 31.915 30.300 -0.034 0.000 1.106 123 R HN 0.778 nan 8.270 nan 0.000 0.480 124 M N -0.097 119.573 119.600 0.115 0.000 2.643 124 M HA 0.493 5.160 4.480 0.310 0.000 0.276 124 M C -3.023 173.445 176.300 0.281 0.000 1.200 124 M CA -2.302 53.080 55.300 0.137 0.000 0.863 124 M CB 2.631 35.302 32.600 0.118 0.000 1.711 124 M HN 0.273 nan 8.290 nan 0.000 0.492 125 P HA 0.119 nan 4.420 nan 0.000 0.274 125 P C 0.543 177.905 177.300 0.103 0.000 1.256 125 P CA -0.429 62.848 63.100 0.295 0.000 0.795 125 P CB 1.066 32.850 31.700 0.140 0.000 1.038 126 L N 1.790 122.865 121.223 -0.247 0.000 2.043 126 L HA -0.219 4.308 4.340 0.310 0.000 0.212 126 L C 2.048 178.763 176.870 -0.257 0.000 1.075 126 L CA 2.045 56.510 54.840 -0.625 0.000 0.752 126 L CB -1.255 40.337 42.059 -0.778 0.000 0.891 126 L HN 0.287 nan 8.230 nan 0.000 0.432 127 N N -0.508 118.113 118.700 -0.132 0.000 2.149 127 N HA -0.166 4.760 4.740 0.310 0.000 0.188 127 N C 1.869 177.353 175.510 -0.044 0.000 1.019 127 N CA 1.108 54.113 53.050 -0.075 0.000 0.857 127 N CB -0.281 38.182 38.487 -0.040 0.000 0.997 127 N HN 0.363 nan 8.380 nan 0.000 0.426 128 R N 0.839 121.329 120.500 -0.017 0.000 2.115 128 R HA 0.121 4.647 4.340 0.310 0.000 0.226 128 R C 2.050 178.359 176.300 0.015 0.000 1.100 128 R CA 0.722 56.829 56.100 0.012 0.000 0.980 128 R CB -0.675 29.647 30.300 0.038 0.000 0.875 128 R HN 0.200 nan 8.270 nan 0.000 0.445 129 A N 1.622 124.443 122.820 0.003 0.000 1.902 129 A HA -0.166 4.340 4.320 0.310 0.000 0.217 129 A C 2.095 179.667 177.584 -0.020 0.000 1.181 129 A CA 1.368 53.415 52.037 0.016 0.000 0.623 129 A CB -0.258 18.747 19.000 0.007 0.000 0.818 129 A HN 0.211 nan 8.150 nan 0.000 0.443 130 K N -0.347 120.015 120.400 -0.064 0.000 2.026 130 K HA -0.081 4.425 4.320 0.310 0.000 0.208 130 K C 2.344 178.929 176.600 -0.026 0.000 1.048 130 K CA 1.188 57.439 56.287 -0.060 0.000 0.929 130 K CB -0.354 32.102 32.500 -0.075 0.000 0.713 130 K HN 0.431 nan 8.250 nan 0.000 0.439 131 A N 1.482 124.295 122.820 -0.013 0.000 1.908 131 A HA -0.175 4.331 4.320 0.310 0.000 0.218 131 A C 2.099 179.698 177.584 0.025 0.000 1.181 131 A CA 1.278 53.319 52.037 0.005 0.000 0.627 131 A CB -0.552 18.453 19.000 0.007 0.000 0.818 131 A HN 0.263 nan 8.150 nan 0.000 0.445 132 L N 0.012 121.256 121.223 0.034 0.000 1.994 132 L HA -0.177 4.349 4.340 0.310 0.000 0.208 132 L C 2.469 179.389 176.870 0.083 0.000 1.071 132 L CA 2.473 57.349 54.840 0.061 0.000 0.745 132 L CB -1.091 41.011 42.059 0.072 0.000 0.892 132 L HN 0.462 nan 8.230 nan 0.000 0.431 133 c N -0.835 117.799 118.600 0.056 0.000 2.429 133 c HA -0.088 4.668 4.570 0.310 0.000 0.277 133 c C 2.844 176.958 174.090 0.040 0.000 1.262 133 c CA 1.080 57.432 56.329 0.038 0.000 1.733 133 c CB -1.318 41.142 42.510 -0.083 0.000 2.010 133 c HN 0.646 nan 8.230 nan 0.000 0.483 134 S N 0.464 116.174 115.700 0.017 0.000 2.423 134 S HA -0.151 4.506 4.470 0.310 0.000 0.231 134 S C 1.782 176.419 174.600 0.061 0.000 1.014 134 S CA 1.228 59.443 58.200 0.024 0.000 0.965 134 S CB -0.337 62.866 63.200 0.004 0.000 0.785 134 S HN 0.660 nan 8.310 nan 0.000 0.495 135 E N 1.655 121.898 120.200 0.071 0.000 2.153 135 E HA -0.038 4.498 4.350 0.310 0.000 0.194 135 E C 1.096 177.754 176.600 0.097 0.000 0.988 135 E CA 1.013 57.456 56.400 0.071 0.000 0.811 135 E CB -0.178 29.560 29.700 0.064 0.000 0.746 135 E HN 0.454 nan 8.360 nan 0.000 0.466 136 L N 0.352 121.674 121.223 0.166 0.000 2.791 136 L HA 0.220 4.747 4.340 0.310 0.000 0.239 136 L C -0.051 177.001 176.870 0.305 0.000 1.203 136 L CA 0.051 55.014 54.840 0.206 0.000 1.002 136 L CB -0.148 42.033 42.059 0.204 0.000 1.295 136 L HN 0.107 nan 8.230 nan 0.000 0.504 137 Q N -0.569 119.350 119.800 0.199 0.000 2.494 137 Q HA -0.178 4.348 4.340 0.310 0.000 0.272 137 Q C 0.513 176.606 176.000 0.154 0.000 1.145 137 Q CA 0.553 56.446 55.803 0.150 0.000 0.943 137 Q CB -1.809 27.004 28.738 0.125 0.000 1.338 137 Q HN 0.658 nan 8.270 nan 0.000 0.492 138 G N -0.874 107.963 108.800 0.061 0.000 3.075 138 G HA2 0.749 4.895 3.960 0.310 0.000 0.253 138 G HA3 0.749 4.895 3.960 0.310 0.000 0.253 138 G C -0.831 173.872 174.900 -0.328 0.000 1.353 138 G CA 0.328 45.171 45.100 -0.428 0.000 1.051 138 G HN 0.026 nan 8.290 nan 0.000 0.553 139 T N -1.865 112.439 114.554 -0.416 0.000 2.865 139 T HA 0.471 5.008 4.350 0.310 0.000 0.294 139 T C -0.722 173.854 174.700 -0.206 0.000 1.119 139 T CA -0.374 61.591 62.100 -0.224 0.000 1.007 139 T CB 1.533 70.311 68.868 -0.149 0.000 1.225 139 T HN 0.417 nan 8.240 nan 0.000 0.515 140 V N 2.953 122.794 119.914 -0.122 0.000 2.521 140 V HA 0.465 4.771 4.120 0.310 0.000 0.286 140 V C 1.139 177.199 176.094 -0.057 0.000 1.034 140 V CA -0.444 61.807 62.300 -0.081 0.000 1.045 140 V CB 0.367 32.141 31.823 -0.082 0.000 0.974 140 V HN 1.098 nan 8.190 nan 0.000 0.480 141 A N 4.571 127.389 122.820 -0.003 0.000 2.580 141 A HA 0.305 4.811 4.320 0.310 0.000 0.244 141 A C 0.648 178.208 177.584 -0.040 0.000 1.045 141 A CA 0.452 52.527 52.037 0.063 0.000 0.761 141 A CB -0.337 18.704 19.000 0.068 0.000 0.962 141 A HN 0.873 nan 8.150 nan 0.000 0.512 142 T N 6.319 120.882 114.554 0.016 0.000 2.934 142 T HA 0.475 5.011 4.350 0.310 0.000 0.328 142 T C -2.782 171.942 174.700 0.039 0.000 1.068 142 T CA -0.790 61.291 62.100 -0.032 0.000 1.018 142 T CB 1.315 70.177 68.868 -0.010 0.000 1.009 142 T HN 0.593 nan 8.240 nan 0.000 0.471 143 P HA 0.268 nan 4.420 nan 0.000 0.276 143 P C 0.246 177.634 177.300 0.147 0.000 1.243 143 P CA -0.521 62.623 63.100 0.074 0.000 0.768 143 P CB 1.165 32.938 31.700 0.121 0.000 0.856 144 R N 2.226 122.733 120.500 0.012 0.000 2.312 144 R HA 0.163 4.689 4.340 0.310 0.000 0.205 144 R C 0.450 176.592 176.300 -0.265 0.000 0.904 144 R CA 0.227 56.323 56.100 -0.007 0.000 1.052 144 R CB -0.569 29.735 30.300 0.007 0.000 1.014 144 R HN 0.669 nan 8.270 nan 0.000 0.503 145 N N -2.729 115.589 118.700 -0.636 0.000 3.179 145 N HA 0.208 5.134 4.740 0.310 0.000 0.250 145 N C 0.055 174.937 175.510 -1.046 0.000 1.507 145 N CA -0.109 52.344 53.050 -0.994 0.000 0.883 145 N CB 0.180 38.437 38.487 -0.384 0.000 1.435 145 N HN -0.210 nan 8.380 nan 0.000 0.532 146 A N -0.481 121.922 122.820 -0.695 0.000 1.972 146 A HA -0.130 4.376 4.320 0.310 0.000 0.219 146 A C 1.835 179.334 177.584 -0.143 0.000 1.169 146 A CA 2.062 53.947 52.037 -0.253 0.000 0.635 146 A CB -0.980 17.985 19.000 -0.058 0.000 0.810 146 A HN 0.826 nan 8.150 nan 0.000 0.446 147 E N 0.362 120.478 120.200 -0.140 0.000 2.047 147 E HA -0.182 4.354 4.350 0.310 0.000 0.191 147 E C 1.890 178.463 176.600 -0.046 0.000 0.987 147 E CA 1.726 58.088 56.400 -0.063 0.000 0.799 147 E CB -0.216 29.458 29.700 -0.043 0.000 0.752 147 E HN 0.708 nan 8.360 nan 0.000 0.449 148 E N -0.259 119.898 120.200 -0.071 0.000 2.106 148 E HA -0.185 4.351 4.350 0.310 0.000 0.192 148 E C 1.969 178.462 176.600 -0.178 0.000 0.984 148 E CA 1.022 57.397 56.400 -0.041 0.000 0.806 148 E CB -0.186 29.524 29.700 0.016 0.000 0.750 148 E HN 0.246 nan 8.360 nan 0.000 0.458 149 N N 0.892 119.521 118.700 -0.118 0.000 2.120 149 N HA -0.150 4.776 4.740 0.310 0.000 0.188 149 N C 1.748 177.224 175.510 -0.057 0.000 1.024 149 N CA 1.125 54.161 53.050 -0.023 0.000 0.852 149 N CB 0.149 38.730 38.487 0.156 0.000 1.003 149 N HN 0.000 nan 8.380 nan 0.000 0.424 150 R N -0.344 120.130 120.500 -0.043 0.000 2.115 150 R HA 0.026 4.552 4.340 0.310 0.000 0.230 150 R C 2.114 178.391 176.300 -0.039 0.000 1.111 150 R CA 1.077 57.161 56.100 -0.027 0.000 0.976 150 R CB -0.251 30.043 30.300 -0.010 0.000 0.870 150 R HN 0.252 nan 8.270 nan 0.000 0.445 151 A N 1.093 123.880 122.820 -0.054 0.000 1.969 151 A HA -0.103 4.403 4.320 0.310 0.000 0.218 151 A C 2.074 179.586 177.584 -0.119 0.000 1.169 151 A CA 1.066 53.100 52.037 -0.005 0.000 0.635 151 A CB -0.325 18.763 19.000 0.147 0.000 0.810 151 A HN 0.164 nan 8.150 nan 0.000 0.445 152 I N -0.862 119.496 120.570 -0.352 0.000 2.353 152 I HA -0.257 4.099 4.170 0.310 0.000 0.248 152 I C 2.734 178.766 176.117 -0.142 0.000 1.119 152 I CA 1.113 62.183 61.300 -0.383 0.000 1.417 152 I CB -0.377 37.311 38.000 -0.520 0.000 1.078 152 I HN 0.408 nan 8.210 nan 0.000 0.421 153 Q N 0.677 120.421 119.800 -0.094 0.000 2.096 153 Q HA -0.223 4.303 4.340 0.310 0.000 0.204 153 Q C 1.976 177.968 176.000 -0.013 0.000 0.982 153 Q CA 1.560 57.341 55.803 -0.036 0.000 0.850 153 Q CB -0.175 28.553 28.738 -0.016 0.000 0.901 153 Q HN 0.496 nan 8.270 nan 0.000 0.422 154 N N -0.024 118.674 118.700 -0.004 0.000 2.192 154 N HA -0.150 4.776 4.740 0.310 0.000 0.188 154 N C 1.813 177.344 175.510 0.034 0.000 1.013 154 N CA 1.729 54.793 53.050 0.022 0.000 0.863 154 N CB -0.252 38.259 38.487 0.041 0.000 0.990 154 N HN 0.313 nan 8.380 nan 0.000 0.430 155 V N -2.516 117.422 119.914 0.039 0.000 2.992 155 V HA 0.408 4.715 4.120 0.310 0.000 0.250 155 V C 0.942 177.062 176.094 0.044 0.000 1.090 155 V CA 0.248 62.584 62.300 0.060 0.000 1.101 155 V CB -0.772 31.117 31.823 0.110 0.000 0.743 155 V HN 0.133 nan 8.190 nan 0.000 0.468 156 A N 0.979 123.811 122.820 0.020 0.000 2.350 156 A HA 0.402 4.908 4.320 0.310 0.000 0.293 156 A C 1.049 178.643 177.584 0.016 0.000 1.231 156 A CA -0.262 51.785 52.037 0.016 0.000 0.883 156 A CB 0.021 19.015 19.000 -0.010 0.000 1.133 156 A HN 0.514 nan 8.150 nan 0.000 0.533 157 K N 1.067 121.481 120.400 0.024 0.000 2.459 157 K HA 0.036 4.542 4.320 0.310 0.000 0.193 157 K C -0.117 176.495 176.600 0.020 0.000 1.030 157 K CA 0.525 56.825 56.287 0.022 0.000 1.026 157 K CB 0.213 32.727 32.500 0.024 0.000 0.809 157 K HN 0.782 nan 8.250 nan 0.000 0.504 158 D N -1.168 119.245 120.400 0.021 0.000 2.677 158 D HA 0.105 4.931 4.640 0.310 0.000 0.298 158 D C -1.006 175.306 176.300 0.021 0.000 1.250 158 D CA -0.711 53.304 54.000 0.025 0.000 0.888 158 D CB 1.724 42.544 40.800 0.034 0.000 1.397 158 D HN -0.341 nan 8.370 nan 0.000 0.461 159 V N 0.648 120.581 119.914 0.032 0.000 2.625 159 V HA 0.399 4.705 4.120 0.310 0.000 0.305 159 V C 0.513 176.594 176.094 -0.023 0.000 1.055 159 V CA 0.716 63.012 62.300 -0.006 0.000 1.209 159 V CB -0.107 31.747 31.823 0.053 0.000 0.877 159 V HN 0.615 nan 8.190 nan 0.000 0.489 160 A N 5.347 128.087 122.820 -0.133 0.000 2.515 160 A HA 0.794 5.300 4.320 0.310 0.000 0.298 160 A C -0.858 176.619 177.584 -0.179 0.000 1.059 160 A CA -0.644 51.331 52.037 -0.104 0.000 0.698 160 A CB 0.918 19.907 19.000 -0.018 0.000 1.289 160 A HN 0.488 nan 8.150 nan 0.000 0.404 161 F N 0.859 120.749 119.950 -0.099 0.000 2.553 161 F HA 0.402 5.012 4.527 0.138 0.000 0.356 161 F C 0.530 176.215 175.800 -0.192 0.000 1.142 161 F CA 0.444 58.350 58.000 -0.156 0.000 1.322 161 F CB 0.496 39.471 39.000 -0.042 0.000 1.126 161 F HN 0.365 nan 8.300 nan 0.000 0.599 162 L N 1.355 122.573 121.223 -0.008 0.000 2.319 162 L HA 0.504 5.030 4.340 0.310 0.000 0.267 162 L C 0.747 177.524 176.870 -0.154 0.000 1.011 162 L CA -1.021 53.700 54.840 -0.198 0.000 0.818 162 L CB 1.788 43.540 42.059 -0.512 0.000 1.316 162 L HN 0.686 nan 8.230 nan 0.000 0.432 163 G N 2.887 111.597 108.800 -0.152 0.000 3.316 163 G HA2 0.473 4.619 3.960 0.310 0.000 0.255 163 G HA3 0.473 4.619 3.960 0.310 0.000 0.255 163 G C -0.265 174.575 174.900 -0.101 0.000 0.880 163 G CA 0.098 45.127 45.100 -0.117 0.000 1.956 163 G HN 0.328 nan 8.290 nan 0.000 0.634 164 I N 0.721 121.230 120.570 -0.100 0.000 2.722 164 I HA 0.545 4.902 4.170 0.310 0.000 0.295 164 I C -0.243 175.944 176.117 0.117 0.000 1.161 164 I CA -0.765 60.531 61.300 -0.007 0.000 1.032 164 I CB 2.919 40.846 38.000 -0.121 0.000 1.244 164 I HN 0.245 nan 8.210 nan 0.000 0.421 165 T N -0.409 114.268 114.554 0.204 0.000 2.853 165 T HA 0.374 4.910 4.350 0.310 0.000 0.311 165 T C -1.003 173.751 174.700 0.090 0.000 1.307 165 T CA -0.745 61.475 62.100 0.201 0.000 1.019 165 T CB 2.062 70.964 68.868 0.056 0.000 1.264 165 T HN 0.662 nan 8.240 nan 0.000 0.497 166 D N 0.385 120.704 120.400 -0.134 0.000 2.670 166 D HA 0.136 4.962 4.640 0.310 0.000 0.255 166 D C 1.122 177.291 176.300 -0.218 0.000 1.286 166 D CA -0.351 53.373 54.000 -0.461 0.000 0.830 166 D CB 0.799 40.872 40.800 -1.211 0.000 1.065 166 D HN 0.457 nan 8.370 nan 0.000 0.486 167 Q N 1.214 120.955 119.800 -0.098 0.000 2.124 167 Q HA -0.131 4.395 4.340 0.310 0.000 0.202 167 Q C 2.086 178.048 176.000 -0.063 0.000 0.977 167 Q CA 1.577 57.345 55.803 -0.059 0.000 0.850 167 Q CB -0.085 28.636 28.738 -0.029 0.000 0.901 167 Q HN 0.375 nan 8.270 nan 0.000 0.429 168 R N -1.117 119.343 120.500 -0.066 0.000 2.075 168 R HA -0.017 4.509 4.340 0.310 0.000 0.230 168 R C -0.145 176.116 176.300 -0.064 0.000 1.140 168 R CA 1.628 57.696 56.100 -0.053 0.000 0.928 168 R CB -0.012 30.263 30.300 -0.042 0.000 0.834 168 R HN 0.164 nan 8.270 nan 0.000 0.429 169 T N 0.848 115.347 114.554 -0.092 0.000 2.879 169 T HA 0.109 4.645 4.350 0.310 0.000 0.290 169 T C -1.496 173.115 174.700 -0.150 0.000 0.993 169 T CA -0.667 61.378 62.100 -0.093 0.000 0.975 169 T CB 1.918 70.745 68.868 -0.069 0.000 0.981 169 T HN 0.132 nan 8.240 nan 0.000 0.439 170 E N 2.975 123.097 120.200 -0.130 0.000 2.529 170 E HA -0.007 4.530 4.350 0.310 0.000 0.259 170 E C 0.948 177.434 176.600 -0.189 0.000 0.966 170 E CA 0.869 57.171 56.400 -0.163 0.000 0.937 170 E CB -0.128 29.515 29.700 -0.096 0.000 0.923 170 E HN 0.737 nan 8.360 nan 0.000 0.468 171 N N 2.108 120.619 118.700 -0.315 0.000 2.878 171 N HA -0.171 4.755 4.740 0.310 0.000 0.247 171 N C -1.252 174.148 175.510 -0.182 0.000 1.021 171 N CA 0.591 53.506 53.050 -0.225 0.000 0.873 171 N CB -0.505 37.950 38.487 -0.053 0.000 1.128 171 N HN 0.213 nan 8.380 nan 0.000 0.571 172 V N 2.555 122.276 119.914 -0.323 0.000 2.284 172 V HA 0.414 4.720 4.120 0.310 0.000 0.274 172 V C -0.227 175.739 176.094 -0.213 0.000 1.023 172 V CA -0.367 61.855 62.300 -0.131 0.000 0.808 172 V CB 0.297 32.075 31.823 -0.074 0.000 1.035 172 V HN 0.103 nan 8.190 nan 0.000 0.445 173 F N 3.021 123.057 119.950 0.143 0.000 2.410 173 F HA 0.527 5.227 4.527 0.289 0.000 0.348 173 F C 0.883 176.754 175.800 0.119 0.000 1.106 173 F CA -0.136 57.965 58.000 0.169 0.000 1.163 173 F CB 0.987 40.170 39.000 0.304 0.000 1.129 173 F HN 0.450 nan 8.300 nan 0.000 0.516 174 E N 1.084 121.418 120.200 0.224 0.000 2.336 174 E HA 0.293 4.829 4.350 0.310 0.000 0.267 174 E C -1.242 175.423 176.600 0.109 0.000 0.906 174 E CA -1.220 55.261 56.400 0.135 0.000 0.781 174 E CB 1.635 31.374 29.700 0.065 0.000 1.261 174 E HN 0.527 nan 8.360 nan 0.000 0.436 175 D N 0.376 120.817 120.400 0.069 0.000 2.414 175 D HA 0.022 4.848 4.640 0.310 0.000 0.251 175 D C 1.021 177.326 176.300 0.008 0.000 1.252 175 D CA -0.389 53.629 54.000 0.029 0.000 0.999 175 D CB 0.581 41.393 40.800 0.019 0.000 1.093 175 D HN 0.387 nan 8.370 nan 0.000 0.515 176 L N -0.997 120.215 121.223 -0.018 0.000 2.362 176 L HA -0.064 4.463 4.340 0.310 0.000 0.219 176 L C 1.896 178.753 176.870 -0.021 0.000 1.134 176 L CA 1.446 56.269 54.840 -0.029 0.000 0.807 176 L CB -0.888 41.140 42.059 -0.051 0.000 0.927 176 L HN 0.639 nan 8.230 nan 0.000 0.447 177 T N -3.762 110.785 114.554 -0.013 0.000 3.188 177 T HA 0.282 4.818 4.350 0.310 0.000 0.250 177 T C 1.355 176.055 174.700 -0.001 0.000 1.077 177 T CA 0.324 62.418 62.100 -0.009 0.000 0.967 177 T CB 0.421 69.283 68.868 -0.009 0.000 1.006 177 T HN 0.440 nan 8.240 nan 0.000 0.552 178 G N 1.382 110.184 108.800 0.004 0.000 2.143 178 G HA2 -0.259 3.887 3.960 0.310 0.000 0.248 178 G HA3 -0.259 3.887 3.960 0.310 0.000 0.248 178 G C -0.105 174.807 174.900 0.020 0.000 0.991 178 G CA -0.139 44.967 45.100 0.010 0.000 0.689 178 G HN 0.683 nan 8.290 nan 0.000 0.522 179 N N 0.286 119.002 118.700 0.027 0.000 2.419 179 N HA 0.380 5.306 4.740 0.310 0.000 0.264 179 N C 0.549 176.095 175.510 0.059 0.000 1.031 179 N CA -0.580 52.491 53.050 0.036 0.000 0.951 179 N CB 0.536 39.042 38.487 0.031 0.000 1.101 179 N HN 0.430 nan 8.380 nan 0.000 0.488 180 R N 2.344 122.883 120.500 0.065 0.000 2.538 180 R HA 0.069 4.595 4.340 0.310 0.000 0.282 180 R C 0.076 176.445 176.300 0.114 0.000 1.009 180 R CA -0.276 55.880 56.100 0.094 0.000 1.063 180 R CB 0.204 30.553 30.300 0.082 0.000 0.945 180 R HN 0.415 nan 8.270 nan 0.000 0.414 181 V N 2.633 122.644 119.914 0.160 0.000 2.834 181 V HA 0.268 4.574 4.120 0.310 0.000 0.301 181 V C 1.042 177.233 176.094 0.161 0.000 1.066 181 V CA -0.345 62.057 62.300 0.170 0.000 1.052 181 V CB 1.706 33.658 31.823 0.217 0.000 1.021 181 V HN 0.953 nan 8.190 nan 0.000 0.480 182 R N 2.383 122.974 120.500 0.152 0.000 2.040 182 R HA 0.153 4.679 4.340 0.310 0.000 0.209 182 R C 0.429 176.802 176.300 0.120 0.000 1.281 182 R CA -0.169 56.006 56.100 0.126 0.000 1.064 182 R CB -0.147 30.220 30.300 0.112 0.000 0.950 182 R HN 0.790 nan 8.270 nan 0.000 0.462 183 Y N 3.059 123.370 120.300 0.018 0.000 2.526 183 Y HA 0.101 4.837 4.550 0.310 0.000 0.330 183 Y C -0.683 175.126 175.900 -0.151 0.000 1.156 183 Y CA 0.581 58.648 58.100 -0.056 0.000 1.419 183 Y CB 0.648 39.090 38.460 -0.030 0.000 1.250 183 Y HN 0.274 nan 8.280 nan 0.000 0.540 184 T N 2.434 116.317 114.554 -1.119 0.000 2.903 184 T HA 0.344 4.880 4.350 0.310 0.000 0.299 184 T C -0.923 172.529 174.700 -2.079 0.000 1.093 184 T CA -1.128 59.963 62.100 -1.682 0.000 1.002 184 T CB 1.654 69.947 68.868 -0.959 0.000 1.127 184 T HN 0.597 nan 8.240 nan 0.000 0.488 185 N N 0.519 117.588 118.700 -2.719 0.000 2.646 185 N HA 0.258 5.185 4.740 0.310 0.000 0.296 185 N C -1.523 173.247 175.510 -1.233 0.000 1.886 185 N CA -0.737 51.309 53.050 -1.673 0.000 0.855 185 N CB 0.136 37.792 38.487 -1.384 0.000 1.336 185 N HN 0.727 nan 8.380 nan 0.000 0.496 186 W N 1.268 122.140 121.300 -0.713 0.000 2.223 186 W HA 0.165 4.998 4.660 0.289 0.000 0.334 186 W C 1.401 177.793 176.519 -0.212 0.000 1.334 186 W CA -0.368 56.782 57.345 -0.325 0.000 1.246 186 W CB 0.367 29.684 29.460 -0.237 0.000 1.184 186 W HN 0.192 nan 8.180 nan 0.000 0.563 187 N N 1.878 120.689 118.700 0.185 0.000 2.482 187 N HA -0.055 4.871 4.740 0.310 0.000 0.260 187 N C -0.071 175.485 175.510 0.076 0.000 1.236 187 N CA -0.559 52.544 53.050 0.090 0.000 0.938 187 N CB 0.610 39.159 38.487 0.103 0.000 1.128 187 N HN 0.406 nan 8.380 nan 0.000 0.448 188 E N 1.212 121.430 120.200 0.030 0.000 2.465 188 E HA 0.092 4.629 4.350 0.310 0.000 0.260 188 E C 0.808 177.412 176.600 0.007 0.000 0.980 188 E CA 1.469 57.875 56.400 0.011 0.000 0.927 188 E CB -0.147 29.553 29.700 -0.000 0.000 0.934 188 E HN 0.748 nan 8.360 nan 0.000 0.459 189 G N 3.573 112.364 108.800 -0.015 0.000 2.195 189 G HA2 -0.205 3.941 3.960 0.310 0.000 0.246 189 G HA3 -0.205 3.941 3.960 0.310 0.000 0.246 189 G C -0.158 174.707 174.900 -0.058 0.000 0.984 189 G CA 0.230 45.312 45.100 -0.030 0.000 0.633 189 G HN 0.513 nan 8.290 nan 0.000 0.525 190 E N 1.145 121.308 120.200 -0.060 0.000 2.212 190 E HA 0.540 5.076 4.350 0.310 0.000 0.270 190 E C -2.563 173.743 176.600 -0.490 0.000 0.956 190 E CA -1.975 54.333 56.400 -0.154 0.000 0.825 190 E CB 2.125 31.872 29.700 0.078 0.000 1.167 190 E HN 0.247 nan 8.360 nan 0.000 0.400 191 P HA 0.161 nan 4.420 nan 0.000 0.286 191 P C -0.087 177.032 177.300 -0.301 0.000 1.269 191 P CA -0.322 62.343 63.100 -0.725 0.000 0.787 191 P CB 0.724 31.751 31.700 -1.122 0.000 0.920 192 N N 1.945 120.558 118.700 -0.146 0.000 2.220 192 N HA -0.060 4.867 4.740 0.310 0.000 0.195 192 N C 0.393 175.884 175.510 -0.032 0.000 1.123 192 N CA -0.297 52.708 53.050 -0.076 0.000 0.874 192 N CB -1.010 37.449 38.487 -0.047 0.000 0.995 192 N HN 0.250 nan 8.380 nan 0.000 0.498 193 N N 0.376 119.072 118.700 -0.007 0.000 2.699 193 N HA -0.183 4.743 4.740 0.310 0.000 0.256 193 N C -0.441 175.080 175.510 0.019 0.000 0.993 193 N CA 0.729 53.791 53.050 0.021 0.000 0.759 193 N CB -1.494 36.997 38.487 0.006 0.000 0.906 193 N HN 0.419 nan 8.380 nan 0.000 0.541 194 V N -1.298 118.631 119.914 0.026 0.000 2.872 194 V HA 0.579 4.885 4.120 0.310 0.000 0.307 194 V C 1.871 177.982 176.094 0.029 0.000 1.072 194 V CA 0.219 62.533 62.300 0.024 0.000 1.148 194 V CB 0.819 32.660 31.823 0.029 0.000 0.954 194 V HN 0.827 nan 8.190 nan 0.000 0.490 195 G N 4.306 113.119 108.800 0.021 0.000 2.634 195 G HA2 -0.362 3.784 3.960 0.310 0.000 0.309 195 G HA3 -0.362 3.784 3.960 0.310 0.000 0.309 195 G C 1.108 176.021 174.900 0.020 0.000 1.265 195 G CA 1.666 46.778 45.100 0.021 0.000 0.998 195 G HN 2.363 nan 8.290 nan 0.000 0.551 196 S N 0.629 116.343 115.700 0.024 0.000 2.537 196 S HA 0.395 5.051 4.470 0.310 0.000 0.240 196 S C 1.475 176.090 174.600 0.026 0.000 0.981 196 S CA 1.201 59.414 58.200 0.022 0.000 0.948 196 S CB -0.356 62.858 63.200 0.024 0.000 0.759 196 S HN 2.706 nan 8.310 nan 0.000 0.531 197 G N 0.193 109.014 108.800 0.034 0.000 2.627 197 G HA2 0.172 4.319 3.960 0.310 0.000 0.680 197 G HA3 0.172 4.319 3.960 0.310 0.000 0.680 197 G C -1.555 173.384 174.900 0.066 0.000 1.341 197 G CA -1.097 44.027 45.100 0.039 0.000 0.835 197 G HN 0.222 nan 8.290 nan 0.000 0.643 198 E N 1.091 121.339 120.200 0.080 0.000 2.235 198 E HA 0.362 4.899 4.350 0.310 0.000 0.252 198 E C -0.252 176.439 176.600 0.150 0.000 0.886 198 E CA -0.928 55.547 56.400 0.125 0.000 0.767 198 E CB 1.189 30.965 29.700 0.126 0.000 1.205 198 E HN 0.352 nan 8.360 nan 0.000 0.421 199 N N 1.015 119.806 118.700 0.151 0.000 2.171 199 N HA 0.129 5.055 4.740 0.310 0.000 0.212 199 N C -0.505 175.128 175.510 0.206 0.000 1.184 199 N CA 0.056 53.191 53.050 0.143 0.000 0.888 199 N CB 0.572 39.091 38.487 0.054 0.000 1.038 199 N HN 0.273 nan 8.380 nan 0.000 0.517 200 c N -0.056 118.691 118.600 0.245 0.000 2.668 200 c HA 0.728 5.485 4.570 0.310 0.000 0.355 200 c C 0.096 174.356 174.090 0.285 0.000 1.277 200 c CA -0.569 55.906 56.329 0.245 0.000 1.787 200 c CB 2.185 44.842 42.510 0.245 0.000 2.233 200 c HN -0.056 nan 8.230 nan 0.000 0.495 201 V N 1.592 121.627 119.914 0.202 0.000 2.841 201 V HA 0.714 5.020 4.120 0.310 0.000 0.310 201 V C -0.494 175.537 176.094 -0.105 0.000 1.090 201 V CA -0.389 61.931 62.300 0.034 0.000 0.930 201 V CB 1.725 33.445 31.823 -0.172 0.000 1.014 201 V HN 0.816 nan 8.190 nan 0.000 0.425 202 V N 2.345 122.095 119.914 -0.273 0.000 3.001 202 V HA 0.781 5.087 4.120 0.310 0.000 0.314 202 V C -0.858 175.028 176.094 -0.346 0.000 1.099 202 V CA -1.101 60.941 62.300 -0.429 0.000 0.989 202 V CB 2.029 33.356 31.823 -0.826 0.000 1.040 202 V HN 0.750 nan 8.190 nan 0.000 0.434 203 L N 3.297 124.339 121.223 -0.302 0.000 2.255 203 L HA 0.568 5.094 4.340 0.310 0.000 0.289 203 L C -0.167 176.647 176.870 -0.093 0.000 1.046 203 L CA -0.060 54.684 54.840 -0.159 0.000 0.816 203 L CB 0.511 42.479 42.059 -0.152 0.000 1.197 203 L HN 0.739 nan 8.230 nan 0.000 0.427 204 L N 3.017 124.226 121.223 -0.024 0.000 2.468 204 L HA 0.157 4.683 4.340 0.310 0.000 0.253 204 L C 1.679 178.549 176.870 -0.000 0.000 1.237 204 L CA 0.240 55.072 54.840 -0.014 0.000 0.823 204 L CB 0.378 42.448 42.059 0.018 0.000 1.124 204 L HN 0.773 nan 8.230 nan 0.000 0.504 205 T N -2.981 111.576 114.554 0.005 0.000 3.098 205 T HA -0.084 4.452 4.350 0.310 0.000 0.266 205 T C 1.012 175.719 174.700 0.011 0.000 1.145 205 T CA 0.868 62.973 62.100 0.008 0.000 1.092 205 T CB -0.553 68.322 68.868 0.012 0.000 0.908 205 T HN 0.722 nan 8.240 nan 0.000 0.526 206 N N 0.760 119.469 118.700 0.015 0.000 2.230 206 N HA 0.271 5.197 4.740 0.310 0.000 0.202 206 N C 1.481 177.001 175.510 0.017 0.000 1.119 206 N CA 0.337 53.394 53.050 0.013 0.000 0.851 206 N CB -0.164 38.329 38.487 0.011 0.000 0.990 206 N HN 0.513 nan 8.380 nan 0.000 0.497 207 G N -0.231 108.587 108.800 0.030 0.000 2.205 207 G HA2 -0.292 3.854 3.960 0.310 0.000 0.261 207 G HA3 -0.292 3.854 3.960 0.310 0.000 0.261 207 G C 0.033 174.989 174.900 0.095 0.000 0.980 207 G CA 0.324 45.457 45.100 0.054 0.000 0.632 207 G HN 0.370 nan 8.290 nan 0.000 0.533 208 K N -0.429 120.007 120.400 0.060 0.000 2.107 208 K HA 0.462 4.968 4.320 0.310 0.000 0.251 208 K C 0.073 176.803 176.600 0.216 0.000 1.012 208 K CA -0.419 55.887 56.287 0.032 0.000 0.920 208 K CB 0.484 32.986 32.500 0.004 0.000 1.033 208 K HN 0.209 nan 8.250 nan 0.000 0.478 209 W N 0.449 121.655 121.300 -0.157 0.000 2.516 209 W HA 0.339 5.192 4.660 0.322 0.000 0.343 209 W C 0.353 176.908 176.519 0.061 0.000 1.094 209 W CA -0.799 56.432 57.345 -0.189 0.000 1.250 209 W CB 0.064 29.160 29.460 -0.606 0.000 1.308 209 W HN 0.475 nan 8.180 nan 0.000 0.588 210 N N 1.679 120.545 118.700 0.277 0.000 2.260 210 N HA 0.164 5.090 4.740 0.310 0.000 0.293 210 N C -1.481 174.194 175.510 0.275 0.000 1.058 210 N CA -0.503 52.709 53.050 0.270 0.000 0.824 210 N CB 1.314 39.857 38.487 0.093 0.000 1.551 210 N HN 0.353 nan 8.380 nan 0.000 0.475 211 D N 1.600 122.198 120.400 0.329 0.000 2.308 211 D HA 0.381 5.208 4.640 0.310 0.000 0.251 211 D C 0.202 176.601 176.300 0.165 0.000 1.127 211 D CA -0.340 53.832 54.000 0.286 0.000 0.876 211 D CB 1.151 42.111 40.800 0.267 0.000 1.176 211 D HN 0.270 nan 8.370 nan 0.000 0.446 212 V N -2.136 117.878 119.914 0.166 0.000 3.160 212 V HA 0.680 4.986 4.120 0.310 0.000 0.310 212 V C -3.036 173.201 176.094 0.238 0.000 1.181 212 V CA -2.753 59.649 62.300 0.170 0.000 1.047 212 V CB 1.663 33.546 31.823 0.100 0.000 1.068 212 V HN 0.283 nan 8.190 nan 0.000 0.441 213 P HA 0.302 nan 4.420 nan 0.000 0.271 213 P C 0.513 177.999 177.300 0.311 0.000 1.216 213 P CA -0.020 63.212 63.100 0.220 0.000 0.771 213 P CB 0.703 32.507 31.700 0.173 0.000 0.864 214 c N 1.336 120.075 118.600 0.232 0.000 2.419 214 c HA -0.104 4.652 4.570 0.310 0.000 0.283 214 c C 2.378 176.601 174.090 0.222 0.000 1.373 214 c CA 1.707 58.160 56.329 0.208 0.000 1.781 214 c CB -1.693 40.856 42.510 0.065 0.000 1.886 214 c HN 0.635 nan 8.230 nan 0.000 0.520 215 S N -0.383 115.428 115.700 0.185 0.000 2.562 215 S HA 0.008 4.664 4.470 0.310 0.000 0.221 215 S C -0.052 174.646 174.600 0.164 0.000 0.975 215 S CA 0.340 58.626 58.200 0.143 0.000 0.918 215 S CB -0.309 62.943 63.200 0.086 0.000 0.772 215 S HN 0.518 nan 8.310 nan 0.000 0.531 216 D N 2.335 122.878 120.400 0.239 0.000 2.339 216 D HA 0.442 5.268 4.640 0.310 0.000 0.245 216 D C -0.437 175.885 176.300 0.038 0.000 1.115 216 D CA 0.140 54.196 54.000 0.092 0.000 0.917 216 D CB 1.312 42.178 40.800 0.109 0.000 1.192 216 D HN 0.103 nan 8.370 nan 0.000 0.428 217 S N 0.782 116.294 115.700 -0.313 0.000 2.480 217 S HA 0.636 5.292 4.470 0.310 0.000 0.286 217 S C -0.671 173.455 174.600 -0.790 0.000 1.180 217 S CA -0.471 57.561 58.200 -0.280 0.000 1.075 217 S CB 0.282 63.389 63.200 -0.154 0.000 0.996 217 S HN 0.237 nan 8.310 nan 0.000 0.487 218 F N 0.504 120.370 119.950 -0.139 0.000 2.685 218 F HA 0.472 5.120 4.527 0.201 0.000 0.315 218 F C -0.103 175.655 175.800 -0.070 0.000 1.126 218 F CA -1.167 56.681 58.000 -0.254 0.000 0.950 218 F CB 0.803 39.390 39.000 -0.687 0.000 1.360 218 F HN 0.277 nan 8.300 nan 0.000 0.469 219 L N 1.534 122.847 121.223 0.149 0.000 2.474 219 L HA 0.469 4.996 4.340 0.310 0.000 0.259 219 L C -0.242 176.737 176.870 0.181 0.000 1.232 219 L CA -0.521 54.396 54.840 0.129 0.000 0.821 219 L CB 0.631 42.741 42.059 0.086 0.000 1.108 219 L HN 0.436 nan 8.230 nan 0.000 0.495 220 V N 1.598 121.614 119.914 0.170 0.000 2.709 220 V HA 0.523 4.830 4.120 0.310 0.000 0.308 220 V C -0.693 175.477 176.094 0.127 0.000 1.062 220 V CA -0.511 61.900 62.300 0.185 0.000 0.901 220 V CB 2.248 34.186 31.823 0.192 0.000 1.003 220 V HN 0.363 nan 8.190 nan 0.000 0.425 221 V N 6.231 126.206 119.914 0.102 0.000 2.384 221 V HA 0.460 4.767 4.120 0.310 0.000 0.287 221 V C 0.130 176.293 176.094 0.116 0.000 1.020 221 V CA -0.427 61.938 62.300 0.109 0.000 0.850 221 V CB 1.251 33.106 31.823 0.054 0.000 0.987 221 V HN 1.056 nan 8.190 nan 0.000 0.436 222 c N 3.944 122.638 118.600 0.156 0.000 2.364 222 c HA 0.625 5.381 4.570 0.310 0.000 0.356 222 c C 0.305 174.398 174.090 0.006 0.000 1.201 222 c CA -0.560 55.777 56.329 0.014 0.000 2.227 222 c CB 0.938 43.468 42.510 0.034 0.000 2.387 222 c HN 0.956 nan 8.230 nan 0.000 0.546 223 E N 0.695 120.687 120.200 -0.347 0.000 2.222 223 E HA 0.700 5.236 4.350 0.310 0.000 0.267 223 E C -1.780 174.364 176.600 -0.761 0.000 0.884 223 E CA -0.285 55.922 56.400 -0.321 0.000 0.764 223 E CB 0.981 30.633 29.700 -0.080 0.000 1.169 223 E HN 0.563 nan 8.360 nan 0.000 0.413 224 F N 1.216 121.070 119.950 -0.161 0.000 2.599 224 F HA 0.508 5.223 4.527 0.313 0.000 0.311 224 F C 0.075 175.712 175.800 -0.271 0.000 1.076 224 F CA -0.509 57.436 58.000 -0.092 0.000 0.937 224 F CB 2.276 41.318 39.000 0.070 0.000 1.282 224 F HN 0.534 nan 8.300 nan 0.000 0.460 225 S N 0.000 115.684 115.700 -0.027 0.000 2.498 225 S HA 0.000 4.656 4.470 0.310 0.000 0.327 225 S CA 0.000 58.049 58.200 -0.251 0.000 1.107 225 S CB 0.000 63.053 63.200 -0.246 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517