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 1rdk_1_1 DATA FIRST_RESID 115 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 175.995 176.600 -1.009 0.000 0.988 115 K CA 0.000 55.842 56.287 -0.741 0.000 0.838 115 K CB 0.000 32.109 32.500 -0.652 0.000 1.064 116 Y N 1.263 121.293 120.300 -0.451 0.000 2.393 116 Y HA 0.604 5.154 4.550 -0.001 0.000 0.341 116 Y C -0.502 175.194 175.900 -0.341 0.000 0.988 116 Y CA -0.822 57.094 58.100 -0.306 0.000 1.078 116 Y CB 1.089 39.526 38.460 -0.040 0.000 1.203 116 Y HN 0.319 nan 8.280 nan 0.000 0.453 117 F N 2.988 123.108 119.950 0.283 0.000 2.520 117 F HA 0.725 5.250 4.527 -0.003 0.000 0.322 117 F C -0.360 175.568 175.800 0.213 0.000 1.103 117 F CA -1.225 56.900 58.000 0.207 0.000 0.926 117 F CB 1.639 40.701 39.000 0.103 0.000 1.154 117 F HN 0.244 nan 8.300 nan 0.000 0.453 118 M N 2.028 121.882 119.600 0.424 0.000 2.386 118 M HA 0.399 4.877 4.480 -0.002 0.000 0.293 118 M C -0.545 175.891 176.300 0.227 0.000 1.120 118 M CA -0.627 54.845 55.300 0.287 0.000 0.909 118 M CB 2.543 35.308 32.600 0.275 0.000 1.661 118 M HN 0.522 nan 8.290 nan 0.000 0.452 119 S N 1.195 116.988 115.700 0.155 0.000 2.565 119 S HA 0.678 5.147 4.470 -0.002 0.000 0.290 119 S C -0.064 174.598 174.600 0.104 0.000 1.150 119 S CA -0.633 57.637 58.200 0.117 0.000 1.058 119 S CB 1.082 64.332 63.200 0.083 0.000 1.032 119 S HN 0.744 nan 8.310 nan 0.000 0.510 120 S N 2.295 118.054 115.700 0.098 0.000 2.655 120 S HA 0.352 4.821 4.470 -0.002 0.000 0.265 120 S C 1.223 175.863 174.600 0.066 0.000 1.240 120 S CA -0.123 58.129 58.200 0.086 0.000 0.986 120 S CB 0.899 64.155 63.200 0.094 0.000 0.985 120 S HN 1.142 nan 8.310 nan 0.000 0.562 121 V N -2.266 117.681 119.914 0.055 0.000 3.263 121 V HA 0.387 4.505 4.120 -0.002 0.000 0.248 121 V C 0.703 176.819 176.094 0.038 0.000 1.145 121 V CA -0.171 62.154 62.300 0.042 0.000 1.107 121 V CB -0.867 30.976 31.823 0.033 0.000 0.797 121 V HN 0.706 nan 8.190 nan 0.000 0.467 122 R N 0.766 121.292 120.500 0.043 0.000 2.758 122 R HA 0.663 5.001 4.340 -0.002 0.000 0.265 122 R C -0.550 175.779 176.300 0.048 0.000 1.016 122 R CA -0.821 55.301 56.100 0.037 0.000 1.040 122 R CB 1.444 31.764 30.300 0.033 0.000 1.152 122 R HN 0.295 nan 8.270 nan 0.000 0.503 123 R N 1.722 122.240 120.500 0.031 0.000 2.536 123 R HA 0.527 4.866 4.340 -0.002 0.000 0.279 123 R C -0.004 176.328 176.300 0.052 0.000 1.001 123 R CA -0.425 55.694 56.100 0.033 0.000 1.027 123 R CB 1.319 31.596 30.300 -0.037 0.000 1.096 123 R HN 0.624 nan 8.270 nan 0.000 0.502 124 M N -0.707 118.961 119.600 0.113 0.000 2.643 124 M HA 0.477 4.955 4.480 -0.002 0.000 0.276 124 M C -3.054 173.411 176.300 0.275 0.000 1.200 124 M CA -2.427 52.954 55.300 0.135 0.000 0.863 124 M CB 2.298 34.968 32.600 0.116 0.000 1.711 124 M HN 0.173 nan 8.290 nan 0.000 0.492 125 P HA 0.197 nan 4.420 nan 0.000 0.274 125 P C 0.566 177.915 177.300 0.083 0.000 1.256 125 P CA -0.565 62.693 63.100 0.262 0.000 0.795 125 P CB 0.623 32.394 31.700 0.119 0.000 1.038 126 L N 1.991 123.048 121.223 -0.276 0.000 2.043 126 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 126 L C 1.645 178.362 176.870 -0.254 0.000 1.075 126 L CA 2.126 56.587 54.840 -0.631 0.000 0.752 126 L CB -1.103 40.465 42.059 -0.819 0.000 0.891 126 L HN 0.337 nan 8.230 nan 0.000 0.432 127 N N -1.050 117.571 118.700 -0.131 0.000 2.120 127 N HA -0.244 4.495 4.740 -0.002 0.000 0.188 127 N C 1.941 177.427 175.510 -0.040 0.000 1.024 127 N CA 1.302 54.309 53.050 -0.072 0.000 0.852 127 N CB -0.211 38.253 38.487 -0.039 0.000 1.003 127 N HN 0.313 nan 8.380 nan 0.000 0.424 128 R N 0.898 121.390 120.500 -0.013 0.000 2.090 128 R HA 0.005 4.344 4.340 -0.002 0.000 0.228 128 R C 2.131 178.443 176.300 0.021 0.000 1.110 128 R CA 1.095 57.204 56.100 0.015 0.000 0.973 128 R CB -0.108 30.215 30.300 0.038 0.000 0.869 128 R HN 0.162 nan 8.270 nan 0.000 0.440 129 A N 1.342 124.169 122.820 0.013 0.000 1.877 129 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 129 A C 1.940 179.520 177.584 -0.007 0.000 1.186 129 A CA 1.579 53.633 52.037 0.029 0.000 0.620 129 A CB -0.343 18.668 19.000 0.019 0.000 0.822 129 A HN 0.321 nan 8.150 nan 0.000 0.443 130 K N -0.435 119.933 120.400 -0.052 0.000 2.057 130 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 130 K C 2.349 178.940 176.600 -0.015 0.000 1.049 130 K CA 1.110 57.369 56.287 -0.048 0.000 0.931 130 K CB -0.348 32.112 32.500 -0.067 0.000 0.714 130 K HN 0.440 nan 8.250 nan 0.000 0.440 131 A N 1.616 124.433 122.820 -0.005 0.000 1.902 131 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 131 A C 2.113 179.715 177.584 0.031 0.000 1.181 131 A CA 1.239 53.283 52.037 0.011 0.000 0.623 131 A CB -0.534 18.472 19.000 0.011 0.000 0.818 131 A HN 0.250 nan 8.150 nan 0.000 0.443 132 L N 0.008 121.256 121.223 0.041 0.000 1.994 132 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 132 L C 2.470 179.396 176.870 0.093 0.000 1.071 132 L CA 2.438 57.319 54.840 0.067 0.000 0.745 132 L CB -1.070 41.035 42.059 0.077 0.000 0.892 132 L HN 0.465 nan 8.230 nan 0.000 0.431 133 c N -0.877 117.768 118.600 0.074 0.000 2.429 133 c HA -0.099 4.470 4.570 -0.002 0.000 0.277 133 c C 2.872 177.009 174.090 0.080 0.000 1.262 133 c CA 1.087 57.459 56.329 0.072 0.000 1.733 133 c CB -1.321 41.160 42.510 -0.048 0.000 2.010 133 c HN 0.646 nan 8.230 nan 0.000 0.483 134 S N 0.454 116.179 115.700 0.042 0.000 2.402 134 S HA -0.166 4.302 4.470 -0.002 0.000 0.229 134 S C 1.809 176.453 174.600 0.073 0.000 1.021 134 S CA 1.422 59.648 58.200 0.043 0.000 0.974 134 S CB -0.353 62.858 63.200 0.018 0.000 0.800 134 S HN 0.672 nan 8.310 nan 0.000 0.484 135 E N 1.661 121.908 120.200 0.078 0.000 2.118 135 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 135 E C 1.134 177.790 176.600 0.092 0.000 0.992 135 E CA 1.096 57.540 56.400 0.072 0.000 0.804 135 E CB -0.227 29.511 29.700 0.063 0.000 0.741 135 E HN 0.462 nan 8.360 nan 0.000 0.458 136 L N 0.436 121.754 121.223 0.158 0.000 2.728 136 L HA 0.205 4.544 4.340 -0.002 0.000 0.235 136 L C -0.015 177.020 176.870 0.275 0.000 1.197 136 L CA 0.073 55.017 54.840 0.174 0.000 0.992 136 L CB -0.243 41.902 42.059 0.144 0.000 1.263 136 L HN 0.136 nan 8.230 nan 0.000 0.484 137 Q N -0.458 119.464 119.800 0.204 0.000 2.475 137 Q HA -0.180 4.159 4.340 -0.002 0.000 0.280 137 Q C 0.480 176.608 176.000 0.213 0.000 1.234 137 Q CA 0.530 56.435 55.803 0.170 0.000 0.873 137 Q CB -1.764 27.050 28.738 0.128 0.000 1.256 137 Q HN 0.670 nan 8.270 nan 0.000 0.475 138 G N -0.981 107.917 108.800 0.163 0.000 3.175 138 G HA2 0.772 4.731 3.960 -0.002 0.000 0.255 138 G HA3 0.772 4.731 3.960 -0.002 0.000 0.255 138 G C -0.924 173.826 174.900 -0.250 0.000 1.352 138 G CA 0.325 45.264 45.100 -0.270 0.000 1.037 138 G HN 0.035 nan 8.290 nan 0.000 0.556 139 T N -1.859 112.476 114.554 -0.365 0.000 2.841 139 T HA 0.469 4.817 4.350 -0.002 0.000 0.296 139 T C -0.762 173.824 174.700 -0.189 0.000 1.166 139 T CA -0.367 61.617 62.100 -0.193 0.000 1.007 139 T CB 1.502 70.298 68.868 -0.121 0.000 1.253 139 T HN 0.480 nan 8.240 nan 0.000 0.511 140 V N 2.987 122.837 119.914 -0.106 0.000 2.529 140 V HA 0.451 4.569 4.120 -0.002 0.000 0.292 140 V C 1.206 177.265 176.094 -0.059 0.000 1.028 140 V CA -0.273 61.985 62.300 -0.070 0.000 1.074 140 V CB 0.287 32.071 31.823 -0.064 0.000 0.958 140 V HN 1.092 nan 8.190 nan 0.000 0.481 141 A N 4.585 127.391 122.820 -0.023 0.000 2.567 141 A HA 0.340 4.659 4.320 -0.002 0.000 0.240 141 A C 0.626 178.168 177.584 -0.071 0.000 1.053 141 A CA 0.363 52.409 52.037 0.016 0.000 0.755 141 A CB -0.253 18.741 19.000 -0.009 0.000 0.978 141 A HN 0.864 nan 8.150 nan 0.000 0.507 142 T N 6.182 120.727 114.554 -0.015 0.000 2.934 142 T HA 0.478 4.827 4.350 -0.002 0.000 0.328 142 T C -2.760 171.947 174.700 0.012 0.000 1.068 142 T CA -0.801 61.267 62.100 -0.054 0.000 1.018 142 T CB 1.278 70.135 68.868 -0.019 0.000 1.009 142 T HN 0.587 nan 8.240 nan 0.000 0.471 143 P HA 0.241 nan 4.420 nan 0.000 0.271 143 P C 0.252 177.655 177.300 0.171 0.000 1.220 143 P CA -0.488 62.658 63.100 0.076 0.000 0.768 143 P CB 1.135 32.933 31.700 0.163 0.000 0.848 144 R N 2.147 122.674 120.500 0.045 0.000 2.334 144 R HA 0.163 4.502 4.340 -0.002 0.000 0.212 144 R C 0.451 176.628 176.300 -0.205 0.000 0.897 144 R CA 0.194 56.313 56.100 0.032 0.000 1.056 144 R CB -0.510 29.806 30.300 0.027 0.000 1.046 144 R HN 0.678 nan 8.270 nan 0.000 0.513 145 N N -2.762 115.593 118.700 -0.575 0.000 3.179 145 N HA 0.213 4.952 4.740 -0.002 0.000 0.250 145 N C 0.098 174.947 175.510 -1.103 0.000 1.507 145 N CA -0.108 52.319 53.050 -1.039 0.000 0.883 145 N CB 0.137 38.372 38.487 -0.419 0.000 1.435 145 N HN -0.214 nan 8.380 nan 0.000 0.532 146 A N -0.453 121.887 122.820 -0.802 0.000 1.972 146 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 146 A C 1.451 178.937 177.584 -0.163 0.000 1.169 146 A CA 1.734 53.585 52.037 -0.310 0.000 0.635 146 A CB -0.880 18.057 19.000 -0.106 0.000 0.810 146 A HN 0.732 nan 8.150 nan 0.000 0.446 147 E N 0.193 120.299 120.200 -0.157 0.000 2.072 147 E HA -0.108 4.240 4.350 -0.002 0.000 0.190 147 E C 1.914 178.485 176.600 -0.049 0.000 0.982 147 E CA 1.395 57.751 56.400 -0.074 0.000 0.803 147 E CB -0.254 29.413 29.700 -0.055 0.000 0.755 147 E HN 0.748 nan 8.360 nan 0.000 0.453 148 E N 0.204 120.361 120.200 -0.072 0.000 2.106 148 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 148 E C 1.823 178.338 176.600 -0.142 0.000 0.984 148 E CA 0.828 57.212 56.400 -0.028 0.000 0.806 148 E CB -0.114 29.602 29.700 0.027 0.000 0.750 148 E HN 0.150 nan 8.360 nan 0.000 0.458 149 N N 0.874 119.520 118.700 -0.091 0.000 2.120 149 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 149 N C 1.833 177.320 175.510 -0.038 0.000 1.024 149 N CA 1.183 54.236 53.050 0.004 0.000 0.852 149 N CB 0.069 38.660 38.487 0.174 0.000 1.003 149 N HN -0.105 nan 8.380 nan 0.000 0.424 150 R N 0.591 121.071 120.500 -0.033 0.000 2.073 150 R HA 0.098 4.436 4.340 -0.002 0.000 0.234 150 R C 1.916 178.194 176.300 -0.037 0.000 1.134 150 R CA 1.702 57.789 56.100 -0.022 0.000 0.952 150 R CB -1.076 29.217 30.300 -0.010 0.000 0.850 150 R HN 0.282 nan 8.270 nan 0.000 0.433 151 A N 0.314 123.108 122.820 -0.043 0.000 1.908 151 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 151 A C 2.321 179.835 177.584 -0.116 0.000 1.181 151 A CA 1.754 53.788 52.037 -0.006 0.000 0.627 151 A CB -0.598 18.486 19.000 0.139 0.000 0.818 151 A HN 0.386 nan 8.150 nan 0.000 0.445 152 I N -1.017 119.343 120.570 -0.350 0.000 2.353 152 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 152 I C 2.757 178.777 176.117 -0.161 0.000 1.119 152 I CA 1.428 62.486 61.300 -0.403 0.000 1.417 152 I CB -0.334 37.334 38.000 -0.553 0.000 1.078 152 I HN 0.486 nan 8.210 nan 0.000 0.421 153 Q N 1.124 120.860 119.800 -0.106 0.000 2.061 153 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 153 Q C 1.929 177.915 176.000 -0.024 0.000 0.984 153 Q CA 1.861 57.636 55.803 -0.046 0.000 0.846 153 Q CB 0.015 28.742 28.738 -0.018 0.000 0.902 153 Q HN 0.490 nan 8.270 nan 0.000 0.421 154 N N -0.040 118.652 118.700 -0.013 0.000 2.223 154 N HA -0.138 4.601 4.740 -0.002 0.000 0.185 154 N C 1.574 177.099 175.510 0.025 0.000 1.016 154 N CA 0.947 54.004 53.050 0.011 0.000 0.863 154 N CB -0.368 38.133 38.487 0.023 0.000 0.983 154 N HN 0.124 nan 8.380 nan 0.000 0.429 155 V N 0.468 120.400 119.914 0.029 0.000 2.719 155 V HA 0.180 4.299 4.120 -0.002 0.000 0.252 155 V C 0.572 176.691 176.094 0.041 0.000 1.065 155 V CA 0.574 62.909 62.300 0.057 0.000 1.086 155 V CB -0.553 31.334 31.823 0.107 0.000 0.700 155 V HN 0.251 nan 8.190 nan 0.000 0.467 156 A N -0.041 122.788 122.820 0.014 0.000 2.309 156 A HA 0.356 4.674 4.320 -0.002 0.000 0.290 156 A C 0.928 178.519 177.584 0.013 0.000 1.206 156 A CA -0.296 51.748 52.037 0.011 0.000 0.850 156 A CB 0.273 19.264 19.000 -0.015 0.000 1.118 156 A HN 0.466 nan 8.150 nan 0.000 0.523 157 K N 0.862 121.275 120.400 0.021 0.000 2.459 157 K HA 0.040 4.359 4.320 -0.002 0.000 0.193 157 K C -0.218 176.392 176.600 0.016 0.000 1.030 157 K CA 0.546 56.844 56.287 0.019 0.000 1.026 157 K CB 0.200 32.713 32.500 0.022 0.000 0.809 157 K HN 0.816 nan 8.250 nan 0.000 0.504 158 D N -1.410 119.000 120.400 0.016 0.000 2.692 158 D HA 0.097 4.736 4.640 -0.002 0.000 0.303 158 D C -1.065 175.241 176.300 0.010 0.000 1.278 158 D CA -0.688 53.324 54.000 0.019 0.000 0.852 158 D CB 1.551 42.369 40.800 0.030 0.000 1.375 158 D HN -0.340 nan 8.370 nan 0.000 0.453 159 V N 0.626 120.551 119.914 0.018 0.000 2.644 159 V HA 0.440 4.558 4.120 -0.002 0.000 0.305 159 V C 0.546 176.608 176.094 -0.053 0.000 1.053 159 V CA 0.702 62.983 62.300 -0.032 0.000 1.186 159 V CB -0.017 31.809 31.823 0.004 0.000 0.895 159 V HN 0.630 nan 8.190 nan 0.000 0.490 160 A N 5.084 127.811 122.820 -0.154 0.000 2.475 160 A HA 0.820 5.138 4.320 -0.002 0.000 0.301 160 A C -0.874 176.587 177.584 -0.205 0.000 1.059 160 A CA -0.653 51.309 52.037 -0.126 0.000 0.710 160 A CB 0.941 19.921 19.000 -0.033 0.000 1.288 160 A HN 0.491 nan 8.150 nan 0.000 0.408 161 F N 0.596 120.488 119.950 -0.098 0.000 2.496 161 F HA 0.441 4.966 4.527 -0.003 0.000 0.344 161 F C 0.584 176.267 175.800 -0.194 0.000 1.155 161 F CA 0.462 58.371 58.000 -0.151 0.000 1.302 161 F CB 0.513 39.487 39.000 -0.042 0.000 1.159 161 F HN 0.358 nan 8.300 nan 0.000 0.595 162 L N 0.838 122.050 121.223 -0.019 0.000 2.319 162 L HA 0.517 4.856 4.340 -0.002 0.000 0.267 162 L C 0.786 177.572 176.870 -0.139 0.000 1.011 162 L CA -1.016 53.704 54.840 -0.200 0.000 0.818 162 L CB 1.705 43.458 42.059 -0.510 0.000 1.316 162 L HN 0.695 nan 8.230 nan 0.000 0.432 163 G N 2.407 111.123 108.800 -0.141 0.000 3.401 163 G HA2 0.456 4.415 3.960 -0.002 0.000 0.251 163 G HA3 0.456 4.415 3.960 -0.002 0.000 0.251 163 G C -0.232 174.617 174.900 -0.085 0.000 0.960 163 G CA 0.099 45.139 45.100 -0.100 0.000 1.900 163 G HN 0.311 nan 8.290 nan 0.000 0.645 164 I N 0.748 121.268 120.570 -0.083 0.000 2.619 164 I HA 0.546 4.715 4.170 -0.002 0.000 0.292 164 I C -0.160 176.031 176.117 0.123 0.000 1.100 164 I CA -0.728 60.576 61.300 0.007 0.000 1.043 164 I CB 2.841 40.789 38.000 -0.088 0.000 1.239 164 I HN 0.226 nan 8.210 nan 0.000 0.420 165 T N -0.109 114.559 114.554 0.189 0.000 2.821 165 T HA 0.395 4.743 4.350 -0.002 0.000 0.306 165 T C -1.153 173.569 174.700 0.038 0.000 1.313 165 T CA -0.720 61.487 62.100 0.178 0.000 1.012 165 T CB 2.105 71.000 68.868 0.044 0.000 1.298 165 T HN 0.653 nan 8.240 nan 0.000 0.502 166 D N 0.173 120.466 120.400 -0.178 0.000 2.788 166 D HA 0.157 4.795 4.640 -0.002 0.000 0.289 166 D C 1.048 177.221 176.300 -0.212 0.000 1.340 166 D CA -0.357 53.383 54.000 -0.433 0.000 0.831 166 D CB 0.839 40.993 40.800 -1.076 0.000 1.103 166 D HN 0.431 nan 8.370 nan 0.000 0.476 167 Q N 1.203 120.941 119.800 -0.103 0.000 2.119 167 Q HA -0.033 4.305 4.340 -0.002 0.000 0.201 167 Q C 1.878 177.839 176.000 -0.064 0.000 0.972 167 Q CA 1.620 57.385 55.803 -0.063 0.000 0.847 167 Q CB 0.060 28.776 28.738 -0.036 0.000 0.903 167 Q HN 0.274 nan 8.270 nan 0.000 0.433 168 R N -1.073 119.387 120.500 -0.067 0.000 2.062 168 R HA 0.056 4.395 4.340 -0.002 0.000 0.231 168 R C 0.131 176.394 176.300 -0.063 0.000 1.136 168 R CA 1.499 57.567 56.100 -0.053 0.000 0.948 168 R CB 0.151 30.426 30.300 -0.042 0.000 0.845 168 R HN 0.083 nan 8.270 nan 0.000 0.430 169 T N 0.579 115.079 114.554 -0.090 0.000 2.881 169 T HA 0.119 4.468 4.350 -0.002 0.000 0.291 169 T C -1.140 173.471 174.700 -0.148 0.000 0.990 169 T CA -0.768 61.277 62.100 -0.092 0.000 0.976 169 T CB 2.245 71.071 68.868 -0.069 0.000 0.970 169 T HN -0.013 nan 8.240 nan 0.000 0.438 170 E N 2.960 123.084 120.200 -0.127 0.000 2.465 170 E HA 0.006 4.355 4.350 -0.002 0.000 0.260 170 E C 1.012 177.507 176.600 -0.175 0.000 0.980 170 E CA 0.793 57.100 56.400 -0.155 0.000 0.927 170 E CB -0.041 29.605 29.700 -0.090 0.000 0.934 170 E HN 0.744 nan 8.360 nan 0.000 0.459 171 N N 2.012 120.547 118.700 -0.274 0.000 2.863 171 N HA -0.190 4.549 4.740 -0.002 0.000 0.245 171 N C -1.164 174.247 175.510 -0.166 0.000 1.001 171 N CA 0.612 53.550 53.050 -0.186 0.000 0.901 171 N CB -0.478 37.989 38.487 -0.033 0.000 1.124 171 N HN 0.215 nan 8.380 nan 0.000 0.582 172 V N 2.675 122.411 119.914 -0.297 0.000 2.275 172 V HA 0.378 4.496 4.120 -0.002 0.000 0.272 172 V C -0.194 175.768 176.094 -0.221 0.000 1.028 172 V CA -0.334 61.888 62.300 -0.130 0.000 0.810 172 V CB 0.075 31.855 31.823 -0.072 0.000 1.043 172 V HN 0.106 nan 8.190 nan 0.000 0.453 173 F N 4.085 124.120 119.950 0.140 0.000 2.445 173 F HA 0.476 5.001 4.527 -0.003 0.000 0.359 173 F C 0.889 176.764 175.800 0.125 0.000 1.101 173 F CA -0.228 57.876 58.000 0.173 0.000 1.177 173 F CB 0.795 39.990 39.000 0.324 0.000 1.110 173 F HN 0.582 nan 8.300 nan 0.000 0.522 174 E N 1.068 121.390 120.200 0.203 0.000 2.369 174 E HA 0.421 4.770 4.350 -0.002 0.000 0.270 174 E C -1.524 175.136 176.600 0.100 0.000 0.909 174 E CA -1.240 55.238 56.400 0.130 0.000 0.775 174 E CB 1.701 31.441 29.700 0.066 0.000 1.270 174 E HN 0.441 nan 8.360 nan 0.000 0.445 175 D N 0.828 121.269 120.400 0.067 0.000 2.393 175 D HA -0.019 4.619 4.640 -0.002 0.000 0.246 175 D C 1.091 177.398 176.300 0.011 0.000 1.275 175 D CA -0.452 53.566 54.000 0.030 0.000 0.979 175 D CB 0.536 41.350 40.800 0.024 0.000 1.101 175 D HN 0.549 nan 8.370 nan 0.000 0.505 176 L N -0.933 120.283 121.223 -0.011 0.000 2.549 176 L HA -0.049 4.289 4.340 -0.002 0.000 0.229 176 L C 1.815 178.676 176.870 -0.014 0.000 1.158 176 L CA 1.360 56.187 54.840 -0.021 0.000 0.842 176 L CB -0.919 41.117 42.059 -0.039 0.000 0.952 176 L HN 0.650 nan 8.230 nan 0.000 0.452 177 T N -4.300 110.251 114.554 -0.005 0.000 3.145 177 T HA 0.326 4.675 4.350 -0.002 0.000 0.255 177 T C 1.305 176.007 174.700 0.004 0.000 1.039 177 T CA 0.321 62.420 62.100 -0.003 0.000 0.928 177 T CB 0.694 69.561 68.868 -0.001 0.000 1.029 177 T HN 0.401 nan 8.240 nan 0.000 0.554 178 G N 1.606 110.411 108.800 0.007 0.000 2.143 178 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.249 178 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.249 178 G C -0.183 174.729 174.900 0.021 0.000 0.981 178 G CA -0.359 44.747 45.100 0.010 0.000 0.665 178 G HN 0.588 nan 8.290 nan 0.000 0.528 179 N N 0.419 119.136 118.700 0.029 0.000 2.419 179 N HA 0.291 5.030 4.740 -0.002 0.000 0.264 179 N C 0.504 176.050 175.510 0.060 0.000 1.031 179 N CA -0.482 52.591 53.050 0.039 0.000 0.951 179 N CB 1.106 39.615 38.487 0.037 0.000 1.101 179 N HN 0.444 nan 8.380 nan 0.000 0.488 180 R N 1.677 122.217 120.500 0.066 0.000 2.522 180 R HA 0.045 4.383 4.340 -0.002 0.000 0.284 180 R C 0.167 176.536 176.300 0.115 0.000 1.032 180 R CA -0.325 55.831 56.100 0.094 0.000 1.049 180 R CB 0.351 30.701 30.300 0.084 0.000 0.956 180 R HN 0.355 nan 8.270 nan 0.000 0.422 181 V N 2.704 122.713 119.914 0.159 0.000 2.649 181 V HA 0.263 4.381 4.120 -0.002 0.000 0.292 181 V C 0.737 176.928 176.094 0.162 0.000 1.055 181 V CA -0.302 62.101 62.300 0.171 0.000 1.023 181 V CB 1.657 33.611 31.823 0.218 0.000 0.992 181 V HN 0.894 nan 8.190 nan 0.000 0.480 182 R N 2.202 122.793 120.500 0.151 0.000 2.038 182 R HA 0.222 4.561 4.340 -0.002 0.000 0.214 182 R C 0.268 176.641 176.300 0.122 0.000 1.249 182 R CA 0.240 56.416 56.100 0.126 0.000 1.025 182 R CB -0.160 30.206 30.300 0.111 0.000 0.911 182 R HN 0.791 nan 8.270 nan 0.000 0.456 183 Y N 3.252 123.567 120.300 0.025 0.000 2.620 183 Y HA 0.014 4.562 4.550 -0.002 0.000 0.330 183 Y C -0.328 175.502 175.900 -0.117 0.000 1.186 183 Y CA 0.031 58.106 58.100 -0.042 0.000 1.467 183 Y CB 0.509 38.955 38.460 -0.023 0.000 1.262 183 Y HN 0.143 nan 8.280 nan 0.000 0.550 184 T N 2.338 116.251 114.554 -1.068 0.000 2.906 184 T HA 0.368 4.717 4.350 -0.002 0.000 0.295 184 T C -0.751 172.720 174.700 -2.047 0.000 1.075 184 T CA -1.114 60.066 62.100 -1.533 0.000 1.005 184 T CB 1.723 70.093 68.868 -0.829 0.000 1.136 184 T HN 0.602 nan 8.240 nan 0.000 0.498 185 N N 0.161 117.253 118.700 -2.679 0.000 2.628 185 N HA 0.243 4.981 4.740 -0.002 0.000 0.299 185 N C -1.529 173.219 175.510 -1.270 0.000 1.834 185 N CA -0.715 51.293 53.050 -1.737 0.000 0.871 185 N CB 0.143 37.742 38.487 -1.480 0.000 1.377 185 N HN 0.731 nan 8.380 nan 0.000 0.493 186 W N 0.918 121.783 121.300 -0.726 0.000 2.257 186 W HA 0.136 4.795 4.660 -0.002 0.000 0.337 186 W C 1.239 177.623 176.519 -0.225 0.000 1.321 186 W CA -0.420 56.725 57.345 -0.334 0.000 1.267 186 W CB 0.277 29.590 29.460 -0.245 0.000 1.187 186 W HN 0.215 nan 8.180 nan 0.000 0.565 187 N N 2.276 121.079 118.700 0.171 0.000 2.444 187 N HA -0.027 4.712 4.740 -0.002 0.000 0.255 187 N C -0.049 175.500 175.510 0.066 0.000 1.255 187 N CA -0.011 53.086 53.050 0.078 0.000 0.933 187 N CB 0.540 39.082 38.487 0.091 0.000 1.143 187 N HN 0.265 nan 8.380 nan 0.000 0.453 188 E N 0.797 121.011 120.200 0.023 0.000 2.465 188 E HA 0.151 4.500 4.350 -0.002 0.000 0.260 188 E C 0.909 177.509 176.600 0.001 0.000 0.980 188 E CA 1.140 57.543 56.400 0.005 0.000 0.927 188 E CB 0.125 29.822 29.700 -0.004 0.000 0.934 188 E HN 0.821 nan 8.360 nan 0.000 0.459 189 G N 3.281 112.068 108.800 -0.021 0.000 2.195 189 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.246 189 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.246 189 G C 0.102 174.961 174.900 -0.069 0.000 0.984 189 G CA 0.063 45.141 45.100 -0.037 0.000 0.633 189 G HN 0.447 nan 8.290 nan 0.000 0.525 190 E N 1.233 121.389 120.200 -0.073 0.000 2.212 190 E HA 0.533 4.882 4.350 -0.002 0.000 0.270 190 E C -2.516 173.781 176.600 -0.505 0.000 0.956 190 E CA -1.933 54.362 56.400 -0.175 0.000 0.825 190 E CB 2.132 31.861 29.700 0.048 0.000 1.167 190 E HN 0.252 nan 8.360 nan 0.000 0.400 191 P HA 0.171 nan 4.420 nan 0.000 0.284 191 P C -0.103 176.998 177.300 -0.330 0.000 1.253 191 P CA -0.294 62.328 63.100 -0.798 0.000 0.800 191 P CB 0.743 31.713 31.700 -1.216 0.000 0.961 192 N N 0.929 119.531 118.700 -0.164 0.000 2.159 192 N HA -0.040 4.699 4.740 -0.002 0.000 0.217 192 N C 0.322 175.812 175.510 -0.033 0.000 1.223 192 N CA -0.387 52.612 53.050 -0.084 0.000 0.896 192 N CB -1.042 37.410 38.487 -0.058 0.000 1.064 192 N HN 0.246 nan 8.380 nan 0.000 0.518 193 N N 0.391 119.089 118.700 -0.004 0.000 2.707 193 N HA -0.187 4.551 4.740 -0.002 0.000 0.253 193 N C -0.317 175.206 175.510 0.021 0.000 0.998 193 N CA 0.762 53.828 53.050 0.026 0.000 0.751 193 N CB -1.385 37.111 38.487 0.015 0.000 0.920 193 N HN 0.436 nan 8.380 nan 0.000 0.539 194 V N -2.482 117.448 119.914 0.025 0.000 3.237 194 V HA 0.736 4.855 4.120 -0.002 0.000 0.305 194 V C 1.869 177.982 176.094 0.031 0.000 1.096 194 V CA 0.092 62.407 62.300 0.024 0.000 1.130 194 V CB 0.861 32.699 31.823 0.024 0.000 1.048 194 V HN 0.789 nan 8.190 nan 0.000 0.484 195 G N 2.944 111.758 108.800 0.025 0.000 2.556 195 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.283 195 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.283 195 G C 0.773 175.687 174.900 0.023 0.000 1.177 195 G CA 1.114 46.229 45.100 0.026 0.000 0.978 195 G HN 2.395 nan 8.290 nan 0.000 0.554 196 S N 0.805 116.521 115.700 0.027 0.000 2.660 196 S HA 0.541 5.009 4.470 -0.002 0.000 0.227 196 S C 1.088 175.704 174.600 0.026 0.000 0.948 196 S CA 0.934 59.148 58.200 0.022 0.000 0.948 196 S CB 0.021 63.234 63.200 0.022 0.000 0.779 196 S HN 2.685 nan 8.310 nan 0.000 0.487 197 G N 0.596 109.416 108.800 0.034 0.000 2.627 197 G HA2 0.141 4.100 3.960 -0.002 0.000 0.680 197 G HA3 0.141 4.100 3.960 -0.002 0.000 0.680 197 G C -1.499 173.441 174.900 0.066 0.000 1.341 197 G CA -1.106 44.018 45.100 0.040 0.000 0.835 197 G HN 0.244 nan 8.290 nan 0.000 0.643 198 E N 1.081 121.329 120.200 0.081 0.000 2.316 198 E HA 0.335 4.683 4.350 -0.002 0.000 0.254 198 E C -0.278 176.414 176.600 0.153 0.000 0.902 198 E CA -0.904 55.572 56.400 0.126 0.000 0.801 198 E CB 1.134 30.910 29.700 0.128 0.000 1.270 198 E HN 0.364 nan 8.360 nan 0.000 0.414 199 N N 0.975 119.764 118.700 0.148 0.000 2.187 199 N HA 0.128 4.867 4.740 -0.002 0.000 0.212 199 N C -0.436 175.192 175.510 0.198 0.000 1.152 199 N CA 0.052 53.183 53.050 0.136 0.000 0.872 199 N CB 0.567 39.081 38.487 0.045 0.000 1.025 199 N HN 0.261 nan 8.380 nan 0.000 0.514 200 c N 0.073 118.818 118.600 0.243 0.000 2.668 200 c HA 0.717 5.285 4.570 -0.002 0.000 0.355 200 c C 0.079 174.346 174.090 0.295 0.000 1.277 200 c CA -0.561 55.914 56.329 0.243 0.000 1.787 200 c CB 2.207 44.854 42.510 0.228 0.000 2.233 200 c HN -0.044 nan 8.230 nan 0.000 0.495 201 V N 1.847 121.895 119.914 0.223 0.000 2.709 201 V HA 0.685 4.804 4.120 -0.002 0.000 0.308 201 V C -0.475 175.575 176.094 -0.074 0.000 1.062 201 V CA -0.399 61.940 62.300 0.066 0.000 0.901 201 V CB 1.663 33.410 31.823 -0.127 0.000 1.003 201 V HN 0.798 nan 8.190 nan 0.000 0.425 202 V N 2.594 122.365 119.914 -0.239 0.000 2.864 202 V HA 0.793 4.912 4.120 -0.002 0.000 0.314 202 V C -0.889 175.006 176.094 -0.332 0.000 1.073 202 V CA -1.056 60.995 62.300 -0.415 0.000 0.956 202 V CB 1.957 33.288 31.823 -0.819 0.000 1.023 202 V HN 0.705 nan 8.190 nan 0.000 0.435 203 L N 4.096 125.136 121.223 -0.305 0.000 2.265 203 L HA 0.591 4.929 4.340 -0.002 0.000 0.289 203 L C -0.244 176.566 176.870 -0.099 0.000 1.033 203 L CA -0.020 54.722 54.840 -0.164 0.000 0.814 203 L CB 0.537 42.493 42.059 -0.172 0.000 1.203 203 L HN 0.753 nan 8.230 nan 0.000 0.423 204 L N 3.144 124.353 121.223 -0.024 0.000 2.476 204 L HA 0.246 4.584 4.340 -0.002 0.000 0.255 204 L C 1.613 178.481 176.870 -0.003 0.000 1.218 204 L CA 0.082 54.910 54.840 -0.019 0.000 0.819 204 L CB 0.533 42.599 42.059 0.011 0.000 1.119 204 L HN 0.785 nan 8.230 nan 0.000 0.485 205 T N -2.979 111.575 114.554 -0.000 0.000 3.098 205 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 205 T C 1.034 175.739 174.700 0.008 0.000 1.145 205 T CA 0.872 62.975 62.100 0.004 0.000 1.092 205 T CB -0.557 68.316 68.868 0.008 0.000 0.908 205 T HN 0.720 nan 8.240 nan 0.000 0.526 206 N N 0.860 119.568 118.700 0.012 0.000 2.270 206 N HA 0.259 4.997 4.740 -0.002 0.000 0.198 206 N C 1.493 177.012 175.510 0.014 0.000 1.117 206 N CA 0.392 53.449 53.050 0.011 0.000 0.845 206 N CB -0.192 38.301 38.487 0.009 0.000 0.980 206 N HN 0.526 nan 8.380 nan 0.000 0.486 207 G N -0.208 108.608 108.800 0.028 0.000 2.225 207 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.254 207 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.254 207 G C -0.078 174.869 174.900 0.078 0.000 0.988 207 G CA 0.363 45.492 45.100 0.049 0.000 0.625 207 G HN 0.398 nan 8.290 nan 0.000 0.527 208 K N -0.290 120.140 120.400 0.049 0.000 2.090 208 K HA 0.551 4.869 4.320 -0.002 0.000 0.250 208 K C 0.058 176.783 176.600 0.208 0.000 1.004 208 K CA -0.624 55.671 56.287 0.014 0.000 0.919 208 K CB 0.658 33.150 32.500 -0.012 0.000 1.045 208 K HN 0.218 nan 8.250 nan 0.000 0.471 209 W N 0.367 121.573 121.300 -0.156 0.000 2.509 209 W HA 0.380 5.039 4.660 -0.001 0.000 0.351 209 W C 0.302 176.860 176.519 0.064 0.000 1.107 209 W CA -0.801 56.436 57.345 -0.181 0.000 1.264 209 W CB 0.045 29.163 29.460 -0.570 0.000 1.312 209 W HN 0.495 nan 8.180 nan 0.000 0.608 210 N N 1.426 120.305 118.700 0.299 0.000 2.260 210 N HA 0.165 4.903 4.740 -0.002 0.000 0.293 210 N C -1.538 174.140 175.510 0.280 0.000 1.058 210 N CA -0.482 52.734 53.050 0.276 0.000 0.824 210 N CB 1.369 39.910 38.487 0.091 0.000 1.551 210 N HN 0.350 nan 8.380 nan 0.000 0.475 211 D N 1.395 121.976 120.400 0.301 0.000 2.256 211 D HA 0.416 5.054 4.640 -0.002 0.000 0.250 211 D C 0.147 176.544 176.300 0.161 0.000 1.093 211 D CA -0.359 53.798 54.000 0.262 0.000 0.882 211 D CB 1.223 42.163 40.800 0.232 0.000 1.185 211 D HN 0.271 nan 8.370 nan 0.000 0.437 212 V N -2.422 117.597 119.914 0.175 0.000 3.160 212 V HA 0.655 4.774 4.120 -0.002 0.000 0.310 212 V C -3.035 173.211 176.094 0.252 0.000 1.181 212 V CA -2.742 59.669 62.300 0.186 0.000 1.047 212 V CB 1.652 33.555 31.823 0.132 0.000 1.068 212 V HN 0.279 nan 8.190 nan 0.000 0.441 213 P HA 0.280 nan 4.420 nan 0.000 0.267 213 P C 0.525 178.009 177.300 0.306 0.000 1.205 213 P CA 0.032 63.266 63.100 0.223 0.000 0.765 213 P CB 0.673 32.480 31.700 0.178 0.000 0.828 214 c N 1.462 120.191 118.600 0.215 0.000 2.419 214 c HA -0.103 4.465 4.570 -0.002 0.000 0.283 214 c C 2.401 176.601 174.090 0.183 0.000 1.373 214 c CA 1.666 58.097 56.329 0.170 0.000 1.781 214 c CB -1.672 40.860 42.510 0.036 0.000 1.886 214 c HN 0.628 nan 8.230 nan 0.000 0.520 215 S N -0.262 115.536 115.700 0.165 0.000 2.522 215 S HA -0.012 4.456 4.470 -0.002 0.000 0.227 215 S C 0.061 174.751 174.600 0.150 0.000 0.986 215 S CA 0.448 58.724 58.200 0.126 0.000 0.929 215 S CB -0.293 62.954 63.200 0.078 0.000 0.769 215 S HN 0.530 nan 8.310 nan 0.000 0.529 216 D N 2.324 122.858 120.400 0.223 0.000 2.344 216 D HA 0.428 5.066 4.640 -0.002 0.000 0.244 216 D C -0.426 175.906 176.300 0.052 0.000 1.134 216 D CA 0.184 54.237 54.000 0.088 0.000 0.930 216 D CB 1.191 42.042 40.800 0.085 0.000 1.175 216 D HN 0.127 nan 8.370 nan 0.000 0.437 217 S N 0.644 116.154 115.700 -0.316 0.000 2.462 217 S HA 0.642 5.111 4.470 -0.002 0.000 0.294 217 S C -0.664 173.482 174.600 -0.757 0.000 1.144 217 S CA -0.525 57.511 58.200 -0.274 0.000 1.088 217 S CB 0.365 63.471 63.200 -0.158 0.000 1.009 217 S HN 0.240 nan 8.310 nan 0.000 0.484 218 F N 0.421 120.280 119.950 -0.152 0.000 2.715 218 F HA 0.499 5.025 4.527 -0.003 0.000 0.318 218 F C -0.080 175.656 175.800 -0.106 0.000 1.141 218 F CA -1.165 56.663 58.000 -0.287 0.000 0.950 218 F CB 0.772 39.320 39.000 -0.754 0.000 1.374 218 F HN 0.279 nan 8.300 nan 0.000 0.477 219 L N 1.311 122.608 121.223 0.123 0.000 2.476 219 L HA 0.538 4.877 4.340 -0.002 0.000 0.255 219 L C -0.379 176.586 176.870 0.159 0.000 1.218 219 L CA -0.663 54.243 54.840 0.110 0.000 0.819 219 L CB 0.828 42.929 42.059 0.070 0.000 1.119 219 L HN 0.399 nan 8.230 nan 0.000 0.485 220 V N 1.322 121.329 119.914 0.155 0.000 2.709 220 V HA 0.504 4.622 4.120 -0.002 0.000 0.308 220 V C -0.753 175.410 176.094 0.115 0.000 1.062 220 V CA -0.494 61.910 62.300 0.172 0.000 0.901 220 V CB 2.263 34.199 31.823 0.189 0.000 1.003 220 V HN 0.356 nan 8.190 nan 0.000 0.425 221 V N 6.282 126.247 119.914 0.086 0.000 2.384 221 V HA 0.456 4.575 4.120 -0.002 0.000 0.287 221 V C 0.105 176.252 176.094 0.088 0.000 1.020 221 V CA -0.454 61.897 62.300 0.085 0.000 0.850 221 V CB 1.287 33.120 31.823 0.016 0.000 0.987 221 V HN 1.039 nan 8.190 nan 0.000 0.436 222 c N 3.970 122.649 118.600 0.133 0.000 2.364 222 c HA 0.638 5.207 4.570 -0.002 0.000 0.356 222 c C 0.297 174.378 174.090 -0.016 0.000 1.201 222 c CA -0.541 55.785 56.329 -0.005 0.000 2.227 222 c CB 0.918 43.448 42.510 0.033 0.000 2.387 222 c HN 0.957 nan 8.230 nan 0.000 0.546 223 E N 0.764 120.753 120.200 -0.353 0.000 2.248 223 E HA 0.683 5.031 4.350 -0.002 0.000 0.267 223 E C -1.823 174.334 176.600 -0.737 0.000 0.877 223 E CA -0.293 55.956 56.400 -0.251 0.000 0.759 223 E CB 1.039 30.765 29.700 0.044 0.000 1.182 223 E HN 0.570 nan 8.360 nan 0.000 0.418 224 F N 1.105 121.035 119.950 -0.033 0.000 2.588 224 F HA 0.399 4.926 4.527 -0.001 0.000 0.314 224 F C 0.353 176.143 175.800 -0.016 0.000 1.069 224 F CA -0.672 57.346 58.000 0.030 0.000 0.931 224 F CB 2.153 41.220 39.000 0.112 0.000 1.260 224 F HN 0.478 nan 8.300 nan 0.000 0.465 225 S N 0.000 115.812 115.700 0.187 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.225 58.200 0.041 0.000 1.107 225 S CB 0.000 63.201 63.200 0.001 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517