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 1kzd_1_2 DATA FIRST_RESID 110 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.087 176.600 -0.855 0.000 0.988 110 K CA 0.000 55.827 56.287 -0.766 0.000 0.838 110 K CB 0.000 32.133 32.500 -0.612 0.000 1.064 111 Y N 1.316 121.352 120.300 -0.441 0.000 2.409 111 Y HA 0.604 5.337 4.550 0.305 0.000 0.343 111 Y C -0.480 175.192 175.900 -0.380 0.000 0.973 111 Y CA -1.181 56.739 58.100 -0.300 0.000 1.064 111 Y CB 1.361 39.780 38.460 -0.069 0.000 1.207 111 Y HN 0.296 nan 8.280 nan 0.000 0.452 112 F N 2.704 122.820 119.950 0.277 0.000 2.495 112 F HA 0.697 5.408 4.527 0.307 0.000 0.327 112 F C -0.495 175.425 175.800 0.199 0.000 1.103 112 F CA -1.009 57.115 58.000 0.207 0.000 0.949 112 F CB 1.786 40.852 39.000 0.111 0.000 1.142 112 F HN 0.314 nan 8.300 nan 0.000 0.457 113 M N 1.867 121.713 119.600 0.411 0.000 2.457 113 M HA 0.422 5.085 4.480 0.306 0.000 0.300 113 M C -0.376 176.061 176.300 0.227 0.000 1.141 113 M CA -0.382 55.084 55.300 0.276 0.000 0.901 113 M CB 2.461 35.215 32.600 0.257 0.000 1.687 113 M HN 0.446 nan 8.290 nan 0.000 0.449 114 S N 0.897 116.690 115.700 0.155 0.000 2.565 114 S HA 0.784 5.438 4.470 0.306 0.000 0.290 114 S C -0.071 174.593 174.600 0.106 0.000 1.150 114 S CA -0.654 57.618 58.200 0.119 0.000 1.058 114 S CB 0.766 64.017 63.200 0.085 0.000 1.032 114 S HN 0.787 nan 8.310 nan 0.000 0.510 115 S N 2.894 118.655 115.700 0.101 0.000 2.655 115 S HA 0.378 5.031 4.470 0.306 0.000 0.265 115 S C 0.896 175.537 174.600 0.068 0.000 1.240 115 S CA -0.612 57.641 58.200 0.089 0.000 0.986 115 S CB 0.901 64.158 63.200 0.096 0.000 0.985 115 S HN 0.579 nan 8.310 nan 0.000 0.562 116 V N 0.483 120.431 119.914 0.057 0.000 3.085 116 V HA 0.159 4.463 4.120 0.306 0.000 0.245 116 V C 1.253 177.369 176.094 0.038 0.000 1.114 116 V CA 0.856 63.182 62.300 0.042 0.000 1.108 116 V CB -0.812 31.032 31.823 0.034 0.000 0.798 116 V HN 0.906 nan 8.190 nan 0.000 0.471 117 R N 0.980 121.505 120.500 0.042 0.000 2.674 117 R HA 0.637 5.161 4.340 0.306 0.000 0.266 117 R C -0.474 175.853 176.300 0.045 0.000 1.016 117 R CA -0.802 55.319 56.100 0.035 0.000 1.062 117 R CB 1.191 31.510 30.300 0.032 0.000 1.142 117 R HN 0.102 nan 8.270 nan 0.000 0.517 118 R N 1.315 121.831 120.500 0.027 0.000 2.486 118 R HA 0.507 5.031 4.340 0.306 0.000 0.286 118 R C -0.181 176.147 176.300 0.046 0.000 0.999 118 R CA -0.649 55.466 56.100 0.026 0.000 0.993 118 R CB 1.649 31.919 30.300 -0.048 0.000 1.084 118 R HN 0.768 nan 8.270 nan 0.000 0.487 119 M N 0.053 119.717 119.600 0.107 0.000 2.732 119 M HA 0.514 5.178 4.480 0.306 0.000 0.272 119 M C -3.000 173.468 176.300 0.280 0.000 1.203 119 M CA -2.314 53.067 55.300 0.136 0.000 0.841 119 M CB 2.626 35.298 32.600 0.119 0.000 1.685 119 M HN 0.271 nan 8.290 nan 0.000 0.492 120 P HA 0.122 nan 4.420 nan 0.000 0.274 120 P C 0.513 177.898 177.300 0.142 0.000 1.256 120 P CA -0.425 62.852 63.100 0.295 0.000 0.795 120 P CB 1.091 32.876 31.700 0.143 0.000 1.038 121 L N 1.817 122.942 121.223 -0.162 0.000 2.043 121 L HA -0.228 4.296 4.340 0.306 0.000 0.212 121 L C 2.315 179.057 176.870 -0.213 0.000 1.075 121 L CA 2.225 56.756 54.840 -0.514 0.000 0.752 121 L CB -1.399 40.242 42.059 -0.695 0.000 0.891 121 L HN 0.465 nan 8.230 nan 0.000 0.432 122 N N -0.795 117.841 118.700 -0.107 0.000 2.149 122 N HA -0.250 4.673 4.740 0.306 0.000 0.188 122 N C 1.732 177.223 175.510 -0.032 0.000 1.019 122 N CA 1.409 54.422 53.050 -0.061 0.000 0.857 122 N CB -0.525 37.944 38.487 -0.031 0.000 0.997 122 N HN 0.326 nan 8.380 nan 0.000 0.426 123 R N 0.686 121.183 120.500 -0.004 0.000 2.115 123 R HA 0.157 4.680 4.340 0.306 0.000 0.226 123 R C 2.306 178.622 176.300 0.027 0.000 1.100 123 R CA 1.062 57.175 56.100 0.021 0.000 0.980 123 R CB -0.979 29.349 30.300 0.046 0.000 0.875 123 R HN 0.448 nan 8.270 nan 0.000 0.445 124 A N 1.580 124.413 122.820 0.021 0.000 1.898 124 A HA -0.142 4.361 4.320 0.306 0.000 0.216 124 A C 2.066 179.645 177.584 -0.008 0.000 1.181 124 A CA 1.272 53.330 52.037 0.034 0.000 0.620 124 A CB -0.235 18.791 19.000 0.043 0.000 0.819 124 A HN 0.203 nan 8.150 nan 0.000 0.442 125 K N -0.296 120.074 120.400 -0.050 0.000 2.057 125 K HA -0.049 4.455 4.320 0.306 0.000 0.207 125 K C 2.299 178.884 176.600 -0.024 0.000 1.049 125 K CA 1.080 57.335 56.287 -0.053 0.000 0.931 125 K CB -0.305 32.153 32.500 -0.071 0.000 0.714 125 K HN 0.436 nan 8.250 nan 0.000 0.440 126 A N 1.508 124.323 122.820 -0.009 0.000 1.930 126 A HA -0.150 4.354 4.320 0.306 0.000 0.217 126 A C 2.092 179.691 177.584 0.025 0.000 1.175 126 A CA 1.081 53.122 52.037 0.006 0.000 0.627 126 A CB -0.472 18.533 19.000 0.010 0.000 0.815 126 A HN 0.235 nan 8.150 nan 0.000 0.443 127 L N 0.012 121.256 121.223 0.035 0.000 1.994 127 L HA -0.171 4.352 4.340 0.306 0.000 0.208 127 L C 2.449 179.365 176.870 0.077 0.000 1.071 127 L CA 2.408 57.284 54.840 0.060 0.000 0.745 127 L CB -1.084 41.018 42.059 0.071 0.000 0.892 127 L HN 0.453 nan 8.230 nan 0.000 0.431 128 c N -0.297 118.330 118.600 0.046 0.000 2.425 128 c HA -0.107 4.647 4.570 0.306 0.000 0.277 128 c C 3.107 177.203 174.090 0.011 0.000 1.280 128 c CA 1.067 57.403 56.329 0.011 0.000 1.744 128 c CB -1.476 40.976 42.510 -0.098 0.000 1.989 128 c HN 0.810 nan 8.230 nan 0.000 0.491 129 S N 0.947 116.650 115.700 0.005 0.000 2.453 129 S HA -0.137 4.517 4.470 0.306 0.000 0.231 129 S C 1.574 176.206 174.600 0.054 0.000 1.005 129 S CA 1.474 59.683 58.200 0.014 0.000 0.949 129 S CB -0.424 62.774 63.200 -0.004 0.000 0.774 129 S HN 0.590 nan 8.310 nan 0.000 0.510 130 E N 1.765 122.006 120.200 0.067 0.000 2.153 130 E HA 0.033 4.567 4.350 0.306 0.000 0.194 130 E C 1.242 177.902 176.600 0.099 0.000 0.988 130 E CA 1.009 57.452 56.400 0.070 0.000 0.811 130 E CB -0.397 29.341 29.700 0.064 0.000 0.746 130 E HN 0.656 nan 8.360 nan 0.000 0.466 131 L N 0.431 121.756 121.223 0.169 0.000 2.872 131 L HA 0.229 4.753 4.340 0.306 0.000 0.245 131 L C -0.091 176.974 176.870 0.325 0.000 1.211 131 L CA 0.042 55.017 54.840 0.225 0.000 1.013 131 L CB -0.158 42.057 42.059 0.259 0.000 1.326 131 L HN 0.110 nan 8.230 nan 0.000 0.525 132 Q N -0.474 119.445 119.800 0.197 0.000 2.494 132 Q HA -0.178 4.346 4.340 0.306 0.000 0.272 132 Q C 0.492 176.570 176.000 0.130 0.000 1.145 132 Q CA 0.554 56.443 55.803 0.144 0.000 0.943 132 Q CB -1.800 27.016 28.738 0.130 0.000 1.338 132 Q HN 0.660 nan 8.270 nan 0.000 0.492 133 G N -0.862 107.933 108.800 -0.009 0.000 3.075 133 G HA2 0.763 4.907 3.960 0.306 0.000 0.253 133 G HA3 0.763 4.907 3.960 0.306 0.000 0.253 133 G C -0.847 173.848 174.900 -0.341 0.000 1.353 133 G CA 0.346 45.155 45.100 -0.486 0.000 1.051 133 G HN 0.042 nan 8.290 nan 0.000 0.553 134 T N -1.968 112.347 114.554 -0.398 0.000 2.812 134 T HA 0.472 5.006 4.350 0.306 0.000 0.294 134 T C -0.755 173.830 174.700 -0.192 0.000 1.159 134 T CA -0.379 61.593 62.100 -0.213 0.000 1.008 134 T CB 1.498 70.282 68.868 -0.140 0.000 1.289 134 T HN 0.453 nan 8.240 nan 0.000 0.514 135 V N 2.927 122.771 119.914 -0.116 0.000 2.572 135 V HA 0.465 4.768 4.120 0.306 0.000 0.291 135 V C 1.195 177.256 176.094 -0.055 0.000 1.039 135 V CA -0.289 61.965 62.300 -0.077 0.000 1.055 135 V CB 0.361 32.136 31.823 -0.081 0.000 0.969 135 V HN 1.101 nan 8.190 nan 0.000 0.482 136 A N 4.517 127.335 122.820 -0.005 0.000 2.580 136 A HA 0.315 4.819 4.320 0.306 0.000 0.244 136 A C 0.628 178.183 177.584 -0.047 0.000 1.045 136 A CA 0.426 52.496 52.037 0.055 0.000 0.761 136 A CB -0.283 18.733 19.000 0.027 0.000 0.962 136 A HN 0.862 nan 8.150 nan 0.000 0.512 137 T N 6.307 120.866 114.554 0.010 0.000 2.991 137 T HA 0.467 5.001 4.350 0.306 0.000 0.347 137 T C -2.732 171.988 174.700 0.034 0.000 1.122 137 T CA -0.757 61.322 62.100 -0.036 0.000 1.062 137 T CB 1.236 70.098 68.868 -0.010 0.000 1.043 137 T HN 0.603 nan 8.240 nan 0.000 0.491 138 P HA 0.251 nan 4.420 nan 0.000 0.271 138 P C 0.201 177.583 177.300 0.137 0.000 1.216 138 P CA -0.484 62.658 63.100 0.070 0.000 0.771 138 P CB 1.148 32.919 31.700 0.118 0.000 0.864 139 R N 2.037 122.541 120.500 0.007 0.000 2.362 139 R HA 0.182 4.706 4.340 0.306 0.000 0.227 139 R C 0.354 176.499 176.300 -0.259 0.000 0.905 139 R CA 0.110 56.204 56.100 -0.010 0.000 1.067 139 R CB -0.555 29.750 30.300 0.008 0.000 1.078 139 R HN 0.680 nan 8.270 nan 0.000 0.516 140 N N -2.764 115.548 118.700 -0.647 0.000 3.261 140 N HA 0.199 5.123 4.740 0.306 0.000 0.248 140 N C 0.049 174.914 175.510 -1.075 0.000 1.498 140 N CA -0.123 52.327 53.050 -1.001 0.000 0.884 140 N CB 0.127 38.384 38.487 -0.382 0.000 1.428 140 N HN -0.212 nan 8.380 nan 0.000 0.517 141 A N -0.523 121.876 122.820 -0.701 0.000 1.969 141 A HA -0.116 4.387 4.320 0.306 0.000 0.218 141 A C 1.839 179.338 177.584 -0.141 0.000 1.169 141 A CA 2.039 53.923 52.037 -0.254 0.000 0.635 141 A CB -0.982 17.987 19.000 -0.053 0.000 0.810 141 A HN 0.817 nan 8.150 nan 0.000 0.445 142 E N 0.467 120.585 120.200 -0.138 0.000 2.051 142 E HA -0.188 4.346 4.350 0.306 0.000 0.192 142 E C 1.879 178.456 176.600 -0.037 0.000 0.991 142 E CA 1.767 58.132 56.400 -0.059 0.000 0.799 142 E CB -0.227 29.449 29.700 -0.040 0.000 0.748 142 E HN 0.711 nan 8.360 nan 0.000 0.449 143 E N -0.274 119.892 120.200 -0.058 0.000 2.150 143 E HA -0.181 4.353 4.350 0.306 0.000 0.193 143 E C 1.927 178.440 176.600 -0.144 0.000 0.985 143 E CA 0.966 57.358 56.400 -0.013 0.000 0.814 143 E CB -0.188 29.540 29.700 0.046 0.000 0.752 143 E HN 0.245 nan 8.360 nan 0.000 0.466 144 N N 1.019 119.659 118.700 -0.100 0.000 2.120 144 N HA -0.138 4.786 4.740 0.306 0.000 0.188 144 N C 1.748 177.234 175.510 -0.040 0.000 1.024 144 N CA 1.063 54.107 53.050 -0.009 0.000 0.852 144 N CB 0.155 38.738 38.487 0.161 0.000 1.003 144 N HN 0.004 nan 8.380 nan 0.000 0.424 145 R N -0.276 120.206 120.500 -0.029 0.000 2.092 145 R HA 0.008 4.532 4.340 0.306 0.000 0.231 145 R C 2.126 178.411 176.300 -0.026 0.000 1.119 145 R CA 1.136 57.227 56.100 -0.015 0.000 0.970 145 R CB -0.318 29.980 30.300 -0.002 0.000 0.864 145 R HN 0.255 nan 8.270 nan 0.000 0.440 146 A N 1.180 123.981 122.820 -0.032 0.000 1.933 146 A HA -0.116 4.387 4.320 0.306 0.000 0.218 146 A C 2.094 179.628 177.584 -0.084 0.000 1.175 146 A CA 1.117 53.165 52.037 0.018 0.000 0.628 146 A CB -0.378 18.724 19.000 0.169 0.000 0.814 146 A HN 0.173 nan 8.150 nan 0.000 0.444 147 I N -0.987 119.398 120.570 -0.307 0.000 2.353 147 I HA -0.258 4.096 4.170 0.306 0.000 0.248 147 I C 2.743 178.779 176.117 -0.135 0.000 1.119 147 I CA 1.172 62.255 61.300 -0.363 0.000 1.417 147 I CB -0.435 37.265 38.000 -0.499 0.000 1.078 147 I HN 0.422 nan 8.210 nan 0.000 0.421 148 Q N 0.764 120.513 119.800 -0.085 0.000 2.096 148 Q HA -0.220 4.303 4.340 0.306 0.000 0.204 148 Q C 2.016 178.011 176.000 -0.009 0.000 0.982 148 Q CA 1.582 57.366 55.803 -0.031 0.000 0.850 148 Q CB -0.117 28.615 28.738 -0.009 0.000 0.901 148 Q HN 0.501 nan 8.270 nan 0.000 0.422 149 N N -0.072 118.629 118.700 0.002 0.000 2.137 149 N HA -0.161 4.763 4.740 0.306 0.000 0.190 149 N C 1.818 177.349 175.510 0.034 0.000 1.017 149 N CA 1.827 54.892 53.050 0.025 0.000 0.859 149 N CB -0.318 38.195 38.487 0.044 0.000 1.002 149 N HN 0.319 nan 8.380 nan 0.000 0.428 150 V N -2.402 117.536 119.914 0.040 0.000 2.992 150 V HA 0.410 4.714 4.120 0.306 0.000 0.250 150 V C 0.932 177.051 176.094 0.041 0.000 1.090 150 V CA 0.282 62.617 62.300 0.057 0.000 1.101 150 V CB -0.722 31.164 31.823 0.104 0.000 0.743 150 V HN 0.143 nan 8.190 nan 0.000 0.468 151 A N 0.986 123.817 122.820 0.018 0.000 2.376 151 A HA 0.422 4.925 4.320 0.306 0.000 0.298 151 A C 1.040 178.633 177.584 0.015 0.000 1.271 151 A CA -0.302 51.742 52.037 0.013 0.000 0.926 151 A CB 0.013 19.005 19.000 -0.013 0.000 1.141 151 A HN 0.523 nan 8.150 nan 0.000 0.539 152 K N 1.055 121.468 120.400 0.022 0.000 2.459 152 K HA 0.039 4.543 4.320 0.306 0.000 0.193 152 K C -0.126 176.485 176.600 0.018 0.000 1.030 152 K CA 0.524 56.823 56.287 0.020 0.000 1.026 152 K CB 0.212 32.726 32.500 0.022 0.000 0.809 152 K HN 0.769 nan 8.250 nan 0.000 0.504 153 D N -1.152 119.259 120.400 0.019 0.000 2.643 153 D HA 0.110 4.934 4.640 0.306 0.000 0.283 153 D C -1.000 175.312 176.300 0.020 0.000 1.242 153 D CA -0.747 53.266 54.000 0.023 0.000 0.863 153 D CB 1.715 42.532 40.800 0.028 0.000 1.382 153 D HN -0.331 nan 8.370 nan 0.000 0.444 154 V N 0.650 120.583 119.914 0.031 0.000 2.681 154 V HA 0.408 4.712 4.120 0.306 0.000 0.306 154 V C 0.567 176.652 176.094 -0.015 0.000 1.077 154 V CA 0.785 63.087 62.300 0.003 0.000 1.224 154 V CB -0.080 31.780 31.823 0.062 0.000 0.879 154 V HN 0.633 nan 8.190 nan 0.000 0.494 155 A N 5.195 127.945 122.820 -0.118 0.000 2.498 155 A HA 0.780 5.284 4.320 0.306 0.000 0.298 155 A C -0.824 176.649 177.584 -0.186 0.000 1.075 155 A CA -0.694 51.281 52.037 -0.102 0.000 0.714 155 A CB 1.018 20.003 19.000 -0.024 0.000 1.299 155 A HN 0.590 nan 8.150 nan 0.000 0.407 156 F N 0.767 120.652 119.950 -0.108 0.000 2.459 156 F HA 0.403 5.014 4.527 0.140 0.000 0.346 156 F C 0.414 176.092 175.800 -0.203 0.000 1.128 156 F CA 0.336 58.233 58.000 -0.171 0.000 1.268 156 F CB 0.690 39.656 39.000 -0.056 0.000 1.161 156 F HN 0.339 nan 8.300 nan 0.000 0.583 157 L N 1.513 122.722 121.223 -0.024 0.000 2.319 157 L HA 0.457 4.981 4.340 0.306 0.000 0.267 157 L C 0.655 177.425 176.870 -0.167 0.000 1.011 157 L CA -0.927 53.786 54.840 -0.212 0.000 0.818 157 L CB 1.767 43.509 42.059 -0.528 0.000 1.316 157 L HN 0.682 nan 8.230 nan 0.000 0.432 158 G N 2.757 111.462 108.800 -0.158 0.000 3.401 158 G HA2 0.456 4.600 3.960 0.306 0.000 0.251 158 G HA3 0.456 4.600 3.960 0.306 0.000 0.251 158 G C -0.229 174.609 174.900 -0.104 0.000 0.960 158 G CA 0.092 45.119 45.100 -0.122 0.000 1.900 158 G HN 0.322 nan 8.290 nan 0.000 0.645 159 I N 0.606 121.112 120.570 -0.108 0.000 2.686 159 I HA 0.578 4.932 4.170 0.306 0.000 0.295 159 I C -0.174 176.005 176.117 0.102 0.000 1.114 159 I CA -0.772 60.521 61.300 -0.012 0.000 1.038 159 I CB 2.914 40.851 38.000 -0.105 0.000 1.238 159 I HN 0.219 nan 8.210 nan 0.000 0.420 160 T N -0.083 114.582 114.554 0.185 0.000 2.853 160 T HA 0.361 4.895 4.350 0.306 0.000 0.311 160 T C -1.192 173.544 174.700 0.061 0.000 1.307 160 T CA -0.730 61.477 62.100 0.177 0.000 1.019 160 T CB 2.055 70.947 68.868 0.038 0.000 1.264 160 T HN 0.679 nan 8.240 nan 0.000 0.497 161 D N 0.881 121.189 120.400 -0.153 0.000 2.788 161 D HA 0.143 4.967 4.640 0.306 0.000 0.289 161 D C 1.004 177.169 176.300 -0.226 0.000 1.340 161 D CA -0.427 53.289 54.000 -0.474 0.000 0.831 161 D CB 0.487 40.534 40.800 -1.255 0.000 1.103 161 D HN 0.414 nan 8.370 nan 0.000 0.476 162 Q N 0.647 120.382 119.800 -0.109 0.000 2.084 162 Q HA -0.124 4.400 4.340 0.306 0.000 0.202 162 Q C 1.986 177.945 176.000 -0.069 0.000 0.978 162 Q CA 1.024 56.787 55.803 -0.067 0.000 0.844 162 Q CB 0.021 28.735 28.738 -0.040 0.000 0.898 162 Q HN 0.468 nan 8.270 nan 0.000 0.426 163 R N -0.161 120.297 120.500 -0.070 0.000 2.075 163 R HA -0.061 4.463 4.340 0.306 0.000 0.230 163 R C 0.083 176.343 176.300 -0.067 0.000 1.140 163 R CA 1.364 57.430 56.100 -0.057 0.000 0.928 163 R CB 0.120 30.392 30.300 -0.046 0.000 0.834 163 R HN 0.061 nan 8.270 nan 0.000 0.429 164 T N 0.888 115.386 114.554 -0.093 0.000 2.840 164 T HA 0.115 4.649 4.350 0.306 0.000 0.287 164 T C -1.395 173.215 174.700 -0.151 0.000 0.991 164 T CA -0.669 61.375 62.100 -0.094 0.000 0.964 164 T CB 1.854 70.680 68.868 -0.070 0.000 0.954 164 T HN 0.165 nan 8.240 nan 0.000 0.438 165 E N 2.870 122.992 120.200 -0.130 0.000 2.529 165 E HA -0.003 4.531 4.350 0.306 0.000 0.259 165 E C 0.830 177.317 176.600 -0.188 0.000 0.966 165 E CA 0.794 57.097 56.400 -0.163 0.000 0.937 165 E CB 0.027 29.672 29.700 -0.093 0.000 0.923 165 E HN 0.657 nan 8.360 nan 0.000 0.468 166 N N 1.780 120.296 118.700 -0.307 0.000 2.878 166 N HA -0.172 4.752 4.740 0.306 0.000 0.247 166 N C -1.542 173.871 175.510 -0.161 0.000 1.021 166 N CA 1.078 54.012 53.050 -0.193 0.000 0.873 166 N CB -0.860 37.609 38.487 -0.029 0.000 1.128 166 N HN 0.184 nan 8.380 nan 0.000 0.571 167 V N 1.914 121.635 119.914 -0.321 0.000 2.304 167 V HA 0.447 4.751 4.120 0.306 0.000 0.278 167 V C -0.239 175.711 176.094 -0.239 0.000 1.018 167 V CA -0.520 61.706 62.300 -0.122 0.000 0.814 167 V CB 0.284 32.063 31.823 -0.075 0.000 1.021 167 V HN 0.098 nan 8.190 nan 0.000 0.440 168 F N 3.250 123.284 119.950 0.141 0.000 2.404 168 F HA 0.559 5.257 4.527 0.285 0.000 0.345 168 F C 0.820 176.687 175.800 0.112 0.000 1.110 168 F CA -0.325 57.772 58.000 0.161 0.000 1.130 168 F CB 1.108 40.281 39.000 0.288 0.000 1.129 168 F HN 0.456 nan 8.300 nan 0.000 0.500 169 E N 1.079 121.399 120.200 0.200 0.000 2.336 169 E HA 0.307 4.841 4.350 0.306 0.000 0.267 169 E C -1.269 175.390 176.600 0.099 0.000 0.906 169 E CA -1.239 55.235 56.400 0.122 0.000 0.781 169 E CB 1.662 31.395 29.700 0.055 0.000 1.261 169 E HN 0.526 nan 8.360 nan 0.000 0.436 170 D N 0.450 120.888 120.400 0.064 0.000 2.414 170 D HA 0.011 4.835 4.640 0.306 0.000 0.251 170 D C 1.063 177.366 176.300 0.004 0.000 1.252 170 D CA -0.407 53.609 54.000 0.026 0.000 0.999 170 D CB 0.623 41.435 40.800 0.019 0.000 1.093 170 D HN 0.393 nan 8.370 nan 0.000 0.515 171 L N -0.912 120.299 121.223 -0.021 0.000 2.353 171 L HA -0.098 4.426 4.340 0.306 0.000 0.220 171 L C 1.877 178.733 176.870 -0.023 0.000 1.133 171 L CA 1.564 56.385 54.840 -0.032 0.000 0.798 171 L CB -0.954 41.074 42.059 -0.053 0.000 0.922 171 L HN 0.646 nan 8.230 nan 0.000 0.445 172 T N -3.615 110.930 114.554 -0.014 0.000 3.235 172 T HA 0.289 4.823 4.350 0.306 0.000 0.251 172 T C 1.323 176.021 174.700 -0.003 0.000 1.060 172 T CA 0.288 62.382 62.100 -0.011 0.000 0.949 172 T CB 0.335 69.197 68.868 -0.010 0.000 1.020 172 T HN 0.448 nan 8.240 nan 0.000 0.564 173 G N 1.382 110.183 108.800 0.001 0.000 2.160 173 G HA2 -0.281 3.863 3.960 0.306 0.000 0.251 173 G HA3 -0.281 3.863 3.960 0.306 0.000 0.251 173 G C -0.156 174.754 174.900 0.016 0.000 1.008 173 G CA 0.004 45.108 45.100 0.006 0.000 0.724 173 G HN 0.715 nan 8.290 nan 0.000 0.514 174 N N -0.161 118.553 118.700 0.024 0.000 2.439 174 N HA 0.388 5.312 4.740 0.306 0.000 0.249 174 N C 0.638 176.181 175.510 0.056 0.000 1.003 174 N CA -0.745 52.326 53.050 0.034 0.000 0.942 174 N CB 0.383 38.888 38.487 0.029 0.000 1.115 174 N HN 0.360 nan 8.380 nan 0.000 0.505 175 R N 2.779 123.316 120.500 0.062 0.000 2.502 175 R HA -0.004 4.520 4.340 0.306 0.000 0.292 175 R C 0.109 176.475 176.300 0.110 0.000 0.998 175 R CA -0.276 55.878 56.100 0.092 0.000 1.056 175 R CB 0.239 30.587 30.300 0.080 0.000 0.939 175 R HN 0.347 nan 8.270 nan 0.000 0.411 176 V N 1.682 121.688 119.914 0.153 0.000 2.953 176 V HA 0.527 4.830 4.120 0.306 0.000 0.304 176 V C 1.101 177.288 176.094 0.154 0.000 1.073 176 V CA 0.351 62.748 62.300 0.162 0.000 1.064 176 V CB 1.273 33.219 31.823 0.205 0.000 1.047 176 V HN 0.970 nan 8.190 nan 0.000 0.478 177 R N 2.098 122.686 120.500 0.147 0.000 2.076 177 R HA 0.311 4.834 4.340 0.306 0.000 0.203 177 R C 1.076 177.445 176.300 0.114 0.000 1.229 177 R CA 0.649 56.822 56.100 0.122 0.000 1.094 177 R CB -0.875 29.490 30.300 0.108 0.000 0.991 177 R HN 0.962 nan 8.270 nan 0.000 0.471 178 Y N 3.113 123.423 120.300 0.017 0.000 2.442 178 Y HA 0.400 5.134 4.550 0.306 0.000 0.330 178 Y C 0.117 175.933 175.900 -0.140 0.000 1.129 178 Y CA 0.636 58.704 58.100 -0.055 0.000 1.365 178 Y CB 0.911 39.354 38.460 -0.029 0.000 1.233 178 Y HN 0.555 nan 8.280 nan 0.000 0.529 179 T N 2.282 116.163 114.554 -1.121 0.000 2.883 179 T HA 0.342 4.876 4.350 0.306 0.000 0.301 179 T C -0.908 172.533 174.700 -2.098 0.000 1.158 179 T CA -1.106 59.999 62.100 -1.657 0.000 1.007 179 T CB 1.678 69.967 68.868 -0.965 0.000 1.186 179 T HN 0.607 nan 8.240 nan 0.000 0.499 180 N N 0.234 117.298 118.700 -2.726 0.000 2.628 180 N HA 0.243 5.167 4.740 0.306 0.000 0.299 180 N C -1.426 173.355 175.510 -1.216 0.000 1.834 180 N CA -0.747 51.289 53.050 -1.689 0.000 0.871 180 N CB 0.123 37.773 38.487 -1.396 0.000 1.377 180 N HN 0.737 nan 8.380 nan 0.000 0.493 181 W N 1.320 122.177 121.300 -0.738 0.000 2.231 181 W HA 0.081 4.912 4.660 0.285 0.000 0.341 181 W C 1.417 177.807 176.519 -0.216 0.000 1.298 181 W CA -0.221 56.925 57.345 -0.332 0.000 1.266 181 W CB 0.326 29.638 29.460 -0.246 0.000 1.172 181 W HN 0.188 nan 8.180 nan 0.000 0.568 182 N N 1.635 120.448 118.700 0.189 0.000 2.482 182 N HA 0.147 5.071 4.740 0.306 0.000 0.260 182 N C 0.130 175.682 175.510 0.071 0.000 1.236 182 N CA -0.172 52.932 53.050 0.090 0.000 0.938 182 N CB 0.526 39.076 38.487 0.104 0.000 1.128 182 N HN 0.571 nan 8.380 nan 0.000 0.448 183 E N 0.707 120.923 120.200 0.027 0.000 2.465 183 E HA 0.234 4.768 4.350 0.306 0.000 0.260 183 E C 1.147 177.748 176.600 0.003 0.000 0.980 183 E CA 0.155 56.560 56.400 0.007 0.000 0.927 183 E CB -0.331 29.368 29.700 -0.002 0.000 0.934 183 E HN 0.859 nan 8.360 nan 0.000 0.459 184 G N 1.567 110.355 108.800 -0.020 0.000 2.217 184 G HA2 -0.183 3.961 3.960 0.306 0.000 0.246 184 G HA3 -0.183 3.961 3.960 0.306 0.000 0.246 184 G C 0.261 175.121 174.900 -0.067 0.000 0.990 184 G CA 0.310 45.389 45.100 -0.035 0.000 0.627 184 G HN 0.679 nan 8.290 nan 0.000 0.522 185 E N 1.326 121.484 120.200 -0.071 0.000 2.212 185 E HA 0.539 5.072 4.350 0.306 0.000 0.270 185 E C -2.481 173.817 176.600 -0.504 0.000 0.956 185 E CA -1.922 54.376 56.400 -0.170 0.000 0.825 185 E CB 2.023 31.751 29.700 0.048 0.000 1.167 185 E HN 0.268 nan 8.360 nan 0.000 0.400 186 P HA 0.175 nan 4.420 nan 0.000 0.284 186 P C -0.097 177.017 177.300 -0.309 0.000 1.253 186 P CA -0.329 62.340 63.100 -0.718 0.000 0.800 186 P CB 0.779 31.820 31.700 -1.098 0.000 0.961 187 N N 1.459 120.068 118.700 -0.152 0.000 2.184 187 N HA -0.052 4.871 4.740 0.306 0.000 0.206 187 N C 0.372 175.862 175.510 -0.034 0.000 1.151 187 N CA -0.360 52.642 53.050 -0.080 0.000 0.878 187 N CB -1.051 37.406 38.487 -0.050 0.000 1.014 187 N HN 0.264 nan 8.380 nan 0.000 0.512 188 N N 0.545 119.239 118.700 -0.009 0.000 2.707 188 N HA -0.190 4.734 4.740 0.306 0.000 0.253 188 N C -0.395 175.126 175.510 0.019 0.000 0.998 188 N CA 0.734 53.797 53.050 0.021 0.000 0.751 188 N CB -1.470 37.023 38.487 0.010 0.000 0.920 188 N HN 0.415 nan 8.380 nan 0.000 0.539 189 V N -1.507 118.422 119.914 0.025 0.000 2.872 189 V HA 0.576 4.880 4.120 0.306 0.000 0.307 189 V C 1.834 177.946 176.094 0.029 0.000 1.072 189 V CA 0.173 62.487 62.300 0.024 0.000 1.148 189 V CB 0.798 32.639 31.823 0.029 0.000 0.954 189 V HN 0.831 nan 8.190 nan 0.000 0.490 190 G N 4.127 112.940 108.800 0.022 0.000 2.596 190 G HA2 -0.332 3.812 3.960 0.306 0.000 0.295 190 G HA3 -0.332 3.812 3.960 0.306 0.000 0.295 190 G C 1.028 175.941 174.900 0.021 0.000 1.240 190 G CA 1.430 46.543 45.100 0.022 0.000 0.985 190 G HN 2.456 nan 8.290 nan 0.000 0.555 191 S N 0.782 116.496 115.700 0.025 0.000 2.595 191 S HA 0.417 5.071 4.470 0.306 0.000 0.235 191 S C 1.509 176.124 174.600 0.026 0.000 0.974 191 S CA 1.140 59.353 58.200 0.022 0.000 0.942 191 S CB -0.516 62.698 63.200 0.024 0.000 0.766 191 S HN 2.738 nan 8.310 nan 0.000 0.536 192 G N 0.081 108.900 108.800 0.033 0.000 2.592 192 G HA2 0.115 4.259 3.960 0.306 0.000 0.685 192 G HA3 0.115 4.259 3.960 0.306 0.000 0.685 192 G C -1.470 173.468 174.900 0.064 0.000 1.278 192 G CA -1.063 44.060 45.100 0.038 0.000 0.822 192 G HN 0.293 nan 8.290 nan 0.000 0.652 193 E N 0.914 121.161 120.200 0.079 0.000 2.279 193 E HA 0.371 4.905 4.350 0.306 0.000 0.252 193 E C -0.286 176.401 176.600 0.145 0.000 0.894 193 E CA -0.936 55.537 56.400 0.122 0.000 0.785 193 E CB 1.199 30.975 29.700 0.127 0.000 1.237 193 E HN 0.359 nan 8.360 nan 0.000 0.418 194 N N 1.141 119.925 118.700 0.141 0.000 2.177 194 N HA 0.137 5.061 4.740 0.306 0.000 0.218 194 N C -0.592 175.030 175.510 0.187 0.000 1.182 194 N CA 0.044 53.175 53.050 0.134 0.000 0.882 194 N CB 0.559 39.071 38.487 0.043 0.000 1.052 194 N HN 0.271 nan 8.380 nan 0.000 0.519 195 c N 0.084 118.819 118.600 0.224 0.000 2.630 195 c HA 0.715 5.469 4.570 0.306 0.000 0.346 195 c C 0.121 174.371 174.090 0.266 0.000 1.245 195 c CA -0.576 55.880 56.329 0.212 0.000 1.804 195 c CB 2.222 44.840 42.510 0.181 0.000 2.279 195 c HN -0.041 nan 8.230 nan 0.000 0.498 196 V N 1.870 121.895 119.914 0.186 0.000 2.709 196 V HA 0.720 5.024 4.120 0.306 0.000 0.308 196 V C -0.440 175.605 176.094 -0.083 0.000 1.062 196 V CA -0.410 61.915 62.300 0.041 0.000 0.901 196 V CB 1.646 33.375 31.823 -0.158 0.000 1.003 196 V HN 0.805 nan 8.190 nan 0.000 0.425 197 V N 2.480 122.245 119.914 -0.247 0.000 2.914 197 V HA 0.777 5.081 4.120 0.306 0.000 0.314 197 V C -0.831 175.068 176.094 -0.324 0.000 1.084 197 V CA -1.071 60.986 62.300 -0.406 0.000 0.963 197 V CB 1.961 33.303 31.823 -0.802 0.000 1.025 197 V HN 0.748 nan 8.190 nan 0.000 0.432 198 L N 3.903 124.952 121.223 -0.290 0.000 2.257 198 L HA 0.558 5.081 4.340 0.306 0.000 0.290 198 L C -0.156 176.668 176.870 -0.076 0.000 1.044 198 L CA -0.012 54.737 54.840 -0.152 0.000 0.810 198 L CB 0.488 42.456 42.059 -0.152 0.000 1.193 198 L HN 0.739 nan 8.230 nan 0.000 0.425 199 L N 3.137 124.358 121.223 -0.003 0.000 2.476 199 L HA 0.187 4.711 4.340 0.306 0.000 0.255 199 L C 1.657 178.534 176.870 0.012 0.000 1.218 199 L CA 0.109 54.950 54.840 0.002 0.000 0.819 199 L CB 0.467 42.545 42.059 0.032 0.000 1.119 199 L HN 0.770 nan 8.230 nan 0.000 0.485 200 T N -2.907 111.655 114.554 0.013 0.000 3.098 200 T HA -0.094 4.440 4.350 0.306 0.000 0.266 200 T C 1.014 175.724 174.700 0.017 0.000 1.145 200 T CA 0.939 63.047 62.100 0.014 0.000 1.092 200 T CB -0.589 68.288 68.868 0.015 0.000 0.908 200 T HN 0.725 nan 8.240 nan 0.000 0.526 201 N N 0.759 119.472 118.700 0.022 0.000 2.230 201 N HA 0.286 5.210 4.740 0.306 0.000 0.202 201 N C 1.476 177.001 175.510 0.024 0.000 1.119 201 N CA 0.333 53.394 53.050 0.019 0.000 0.851 201 N CB -0.167 38.331 38.487 0.017 0.000 0.990 201 N HN 0.511 nan 8.380 nan 0.000 0.497 202 G N -0.381 108.442 108.800 0.039 0.000 2.225 202 G HA2 -0.285 3.859 3.960 0.306 0.000 0.254 202 G HA3 -0.285 3.859 3.960 0.306 0.000 0.254 202 G C -0.018 174.946 174.900 0.106 0.000 0.988 202 G CA 0.260 45.399 45.100 0.064 0.000 0.625 202 G HN 0.355 nan 8.290 nan 0.000 0.527 203 K N -0.270 120.173 120.400 0.073 0.000 2.107 203 K HA 0.478 4.981 4.320 0.306 0.000 0.251 203 K C 0.138 176.878 176.600 0.233 0.000 1.012 203 K CA -0.467 55.848 56.287 0.047 0.000 0.920 203 K CB 0.552 33.060 32.500 0.012 0.000 1.033 203 K HN 0.226 nan 8.250 nan 0.000 0.478 204 W N 0.366 121.588 121.300 -0.130 0.000 2.509 204 W HA 0.365 5.216 4.660 0.317 0.000 0.351 204 W C 0.377 176.951 176.519 0.090 0.000 1.107 204 W CA -0.785 56.471 57.345 -0.148 0.000 1.264 204 W CB -0.042 29.111 29.460 -0.512 0.000 1.312 204 W HN 0.502 nan 8.180 nan 0.000 0.608 205 N N 1.190 120.091 118.700 0.335 0.000 2.324 205 N HA 0.166 5.090 4.740 0.306 0.000 0.285 205 N C -1.643 174.045 175.510 0.296 0.000 1.076 205 N CA -0.496 52.736 53.050 0.304 0.000 0.864 205 N CB 1.329 39.888 38.487 0.120 0.000 1.632 205 N HN 0.328 nan 8.380 nan 0.000 0.478 206 D N 1.326 121.915 120.400 0.315 0.000 2.304 206 D HA 0.433 5.257 4.640 0.306 0.000 0.250 206 D C 0.256 176.653 176.300 0.162 0.000 1.107 206 D CA -0.353 53.812 54.000 0.275 0.000 0.885 206 D CB 1.222 42.176 40.800 0.256 0.000 1.192 206 D HN 0.308 nan 8.370 nan 0.000 0.436 207 V N -2.569 117.444 119.914 0.165 0.000 3.160 207 V HA 0.685 4.989 4.120 0.306 0.000 0.310 207 V C -3.039 173.199 176.094 0.240 0.000 1.181 207 V CA -2.763 59.640 62.300 0.172 0.000 1.047 207 V CB 1.693 33.575 31.823 0.099 0.000 1.068 207 V HN 0.281 nan 8.190 nan 0.000 0.441 208 P HA 0.311 nan 4.420 nan 0.000 0.271 208 P C 0.516 178.007 177.300 0.319 0.000 1.220 208 P CA -0.014 63.222 63.100 0.227 0.000 0.768 208 P CB 0.721 32.529 31.700 0.181 0.000 0.848 209 c N 1.483 120.219 118.600 0.228 0.000 2.419 209 c HA -0.105 4.649 4.570 0.306 0.000 0.283 209 c C 2.340 176.562 174.090 0.219 0.000 1.373 209 c CA 1.710 58.155 56.329 0.193 0.000 1.781 209 c CB -1.689 40.849 42.510 0.047 0.000 1.886 209 c HN 0.623 nan 8.230 nan 0.000 0.520 210 S N -0.456 115.357 115.700 0.188 0.000 2.527 210 S HA 0.013 4.667 4.470 0.306 0.000 0.222 210 S C -0.035 174.666 174.600 0.168 0.000 0.985 210 S CA 0.315 58.603 58.200 0.146 0.000 0.921 210 S CB -0.266 62.987 63.200 0.088 0.000 0.772 210 S HN 0.519 nan 8.310 nan 0.000 0.529 211 D N 2.326 122.874 120.400 0.248 0.000 2.344 211 D HA 0.452 5.275 4.640 0.306 0.000 0.244 211 D C -0.416 175.906 176.300 0.036 0.000 1.134 211 D CA 0.126 54.184 54.000 0.096 0.000 0.930 211 D CB 1.300 42.163 40.800 0.106 0.000 1.175 211 D HN 0.102 nan 8.370 nan 0.000 0.437 212 S N 0.621 116.126 115.700 -0.326 0.000 2.508 212 S HA 0.655 5.309 4.470 0.306 0.000 0.284 212 S C -0.665 173.448 174.600 -0.812 0.000 1.192 212 S CA -0.495 57.533 58.200 -0.287 0.000 1.070 212 S CB 0.354 63.461 63.200 -0.155 0.000 1.004 212 S HN 0.243 nan 8.310 nan 0.000 0.493 213 F N 0.367 120.214 119.950 -0.173 0.000 2.715 213 F HA 0.489 5.133 4.527 0.195 0.000 0.318 213 F C -0.086 175.652 175.800 -0.102 0.000 1.141 213 F CA -1.186 56.646 58.000 -0.280 0.000 0.950 213 F CB 0.753 39.334 39.000 -0.700 0.000 1.374 213 F HN 0.272 nan 8.300 nan 0.000 0.477 214 L N 1.363 122.663 121.223 0.128 0.000 2.474 214 L HA 0.514 5.038 4.340 0.306 0.000 0.259 214 L C -0.327 176.638 176.870 0.160 0.000 1.232 214 L CA -0.592 54.315 54.840 0.111 0.000 0.821 214 L CB 0.766 42.869 42.059 0.073 0.000 1.108 214 L HN 0.418 nan 8.230 nan 0.000 0.495 215 V N 1.317 121.324 119.914 0.154 0.000 2.789 215 V HA 0.521 4.824 4.120 0.306 0.000 0.311 215 V C -0.777 175.388 176.094 0.118 0.000 1.073 215 V CA -0.502 61.901 62.300 0.172 0.000 0.921 215 V CB 2.310 34.243 31.823 0.183 0.000 1.009 215 V HN 0.355 nan 8.190 nan 0.000 0.426 216 V N 6.030 126.000 119.914 0.092 0.000 2.417 216 V HA 0.474 4.778 4.120 0.306 0.000 0.291 216 V C 0.022 176.181 176.094 0.108 0.000 1.024 216 V CA -0.433 61.925 62.300 0.097 0.000 0.861 216 V CB 1.373 33.216 31.823 0.033 0.000 0.985 216 V HN 1.046 nan 8.190 nan 0.000 0.436 217 c N 4.039 122.732 118.600 0.155 0.000 2.365 217 c HA 0.631 5.385 4.570 0.306 0.000 0.349 217 c C 0.267 174.391 174.090 0.056 0.000 1.191 217 c CA -0.602 55.744 56.329 0.029 0.000 2.114 217 c CB 0.948 43.470 42.510 0.020 0.000 2.367 217 c HN 0.967 nan 8.230 nan 0.000 0.530 218 E N 1.197 121.252 120.200 -0.241 0.000 2.199 218 E HA 0.690 5.224 4.350 0.306 0.000 0.269 218 E C -1.765 174.463 176.600 -0.619 0.000 0.899 218 E CA -0.268 56.002 56.400 -0.217 0.000 0.772 218 E CB 0.940 30.652 29.700 0.019 0.000 1.155 218 E HN 0.575 nan 8.360 nan 0.000 0.408 219 F N 1.624 121.484 119.950 -0.151 0.000 2.613 219 F HA 0.589 5.302 4.527 0.309 0.000 0.314 219 F C 0.040 175.670 175.800 -0.284 0.000 1.075 219 F CA -0.351 57.592 58.000 -0.097 0.000 0.945 219 F CB 2.412 41.452 39.000 0.065 0.000 1.310 219 F HN 0.664 nan 8.300 nan 0.000 0.467 220 S N 0.000 115.682 115.700 -0.031 0.000 2.498 220 S HA 0.000 4.654 4.470 0.306 0.000 0.327 220 S CA 0.000 58.057 58.200 -0.238 0.000 1.107 220 S CB 0.000 63.017 63.200 -0.305 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517