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 1kzc_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 0.000 176.210 176.600 -0.650 0.000 0.988 114 K CA 0.000 56.101 56.287 -0.310 0.000 0.838 114 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 115 K N 1.759 121.817 120.400 -0.571 0.000 2.143 115 K HA 0.353 4.849 4.320 0.293 0.000 0.272 115 K C -1.134 174.946 176.600 -0.866 0.000 1.001 115 K CA -0.525 55.307 56.287 -0.757 0.000 0.915 115 K CB 0.829 32.945 32.500 -0.640 0.000 1.047 115 K HN 0.329 nan 8.250 nan 0.000 0.458 116 Y N 1.213 121.253 120.300 -0.433 0.000 2.429 116 Y HA 0.449 5.175 4.550 0.292 0.000 0.342 116 Y C -0.488 175.183 175.900 -0.382 0.000 1.004 116 Y CA -1.210 56.718 58.100 -0.287 0.000 1.075 116 Y CB 1.159 39.578 38.460 -0.068 0.000 1.214 116 Y HN 0.328 nan 8.280 nan 0.000 0.455 117 F N 2.588 122.701 119.950 0.272 0.000 2.495 117 F HA 0.696 5.399 4.527 0.293 0.000 0.327 117 F C -0.423 175.497 175.800 0.200 0.000 1.103 117 F CA -1.009 57.115 58.000 0.208 0.000 0.949 117 F CB 1.780 40.846 39.000 0.109 0.000 1.142 117 F HN 0.303 nan 8.300 nan 0.000 0.457 118 M N 2.020 121.867 119.600 0.412 0.000 2.393 118 M HA 0.401 5.057 4.480 0.293 0.000 0.299 118 M C -0.418 176.019 176.300 0.229 0.000 1.103 118 M CA -0.460 55.006 55.300 0.275 0.000 0.910 118 M CB 2.498 35.249 32.600 0.252 0.000 1.659 118 M HN 0.512 nan 8.290 nan 0.000 0.445 119 S N 1.140 116.933 115.700 0.155 0.000 2.578 119 S HA 0.721 5.367 4.470 0.293 0.000 0.283 119 S C -0.067 174.597 174.600 0.106 0.000 1.195 119 S CA -0.690 57.582 58.200 0.120 0.000 1.050 119 S CB 0.888 64.139 63.200 0.085 0.000 1.012 119 S HN 0.751 nan 8.310 nan 0.000 0.511 120 S N 2.749 118.510 115.700 0.101 0.000 2.645 120 S HA 0.411 5.057 4.470 0.293 0.000 0.266 120 S C 0.838 175.479 174.600 0.068 0.000 1.258 120 S CA -0.672 57.582 58.200 0.089 0.000 0.990 120 S CB 0.996 64.254 63.200 0.097 0.000 0.967 120 S HN 0.557 nan 8.310 nan 0.000 0.556 121 V N 0.621 120.568 119.914 0.056 0.000 3.085 121 V HA 0.149 4.445 4.120 0.293 0.000 0.245 121 V C 1.256 177.373 176.094 0.037 0.000 1.114 121 V CA 0.872 63.197 62.300 0.042 0.000 1.108 121 V CB -0.650 31.193 31.823 0.033 0.000 0.798 121 V HN 0.896 nan 8.190 nan 0.000 0.471 122 R N 0.875 121.401 120.500 0.042 0.000 2.674 122 R HA 0.630 5.146 4.340 0.293 0.000 0.266 122 R C -0.481 175.846 176.300 0.046 0.000 1.016 122 R CA -0.791 55.330 56.100 0.035 0.000 1.062 122 R CB 1.173 31.492 30.300 0.032 0.000 1.142 122 R HN 0.104 nan 8.270 nan 0.000 0.517 123 R N 1.348 121.864 120.500 0.027 0.000 2.486 123 R HA 0.505 5.021 4.340 0.293 0.000 0.286 123 R C -0.130 176.200 176.300 0.050 0.000 0.999 123 R CA -0.628 55.488 56.100 0.027 0.000 0.993 123 R CB 1.590 31.861 30.300 -0.048 0.000 1.084 123 R HN 0.767 nan 8.270 nan 0.000 0.487 124 M N 0.035 119.704 119.600 0.115 0.000 2.643 124 M HA 0.504 5.160 4.480 0.293 0.000 0.276 124 M C -3.009 173.467 176.300 0.294 0.000 1.200 124 M CA -2.305 53.082 55.300 0.145 0.000 0.863 124 M CB 2.679 35.354 32.600 0.125 0.000 1.711 124 M HN 0.276 nan 8.290 nan 0.000 0.492 125 P HA 0.118 nan 4.420 nan 0.000 0.274 125 P C 0.534 177.908 177.300 0.123 0.000 1.256 125 P CA -0.436 62.844 63.100 0.300 0.000 0.795 125 P CB 1.088 32.875 31.700 0.145 0.000 1.038 126 L N 1.815 122.896 121.223 -0.236 0.000 2.013 126 L HA -0.218 4.297 4.340 0.293 0.000 0.212 126 L C 2.055 178.776 176.870 -0.249 0.000 1.073 126 L CA 2.072 56.542 54.840 -0.618 0.000 0.753 126 L CB -1.315 40.276 42.059 -0.780 0.000 0.890 126 L HN 0.279 nan 8.230 nan 0.000 0.432 127 N N -0.434 118.187 118.700 -0.132 0.000 2.149 127 N HA -0.179 4.737 4.740 0.293 0.000 0.188 127 N C 1.879 177.364 175.510 -0.041 0.000 1.019 127 N CA 1.159 54.165 53.050 -0.074 0.000 0.857 127 N CB -0.312 38.151 38.487 -0.040 0.000 0.997 127 N HN 0.368 nan 8.380 nan 0.000 0.426 128 R N 0.814 121.306 120.500 -0.013 0.000 2.115 128 R HA 0.116 4.632 4.340 0.293 0.000 0.226 128 R C 2.062 178.375 176.300 0.021 0.000 1.100 128 R CA 0.761 56.870 56.100 0.016 0.000 0.980 128 R CB -0.691 29.634 30.300 0.042 0.000 0.875 128 R HN 0.208 nan 8.270 nan 0.000 0.445 129 A N 1.541 124.370 122.820 0.015 0.000 1.902 129 A HA -0.165 4.331 4.320 0.293 0.000 0.217 129 A C 2.103 179.682 177.584 -0.009 0.000 1.181 129 A CA 1.382 53.438 52.037 0.032 0.000 0.623 129 A CB -0.264 18.761 19.000 0.040 0.000 0.818 129 A HN 0.208 nan 8.150 nan 0.000 0.443 130 K N -0.386 119.982 120.400 -0.054 0.000 2.026 130 K HA -0.062 4.434 4.320 0.293 0.000 0.208 130 K C 2.316 178.902 176.600 -0.024 0.000 1.048 130 K CA 1.124 57.379 56.287 -0.054 0.000 0.929 130 K CB -0.326 32.131 32.500 -0.072 0.000 0.713 130 K HN 0.436 nan 8.250 nan 0.000 0.439 131 A N 1.323 124.136 122.820 -0.011 0.000 1.933 131 A HA -0.169 4.327 4.320 0.293 0.000 0.218 131 A C 2.072 179.670 177.584 0.024 0.000 1.175 131 A CA 1.224 53.264 52.037 0.005 0.000 0.628 131 A CB -0.491 18.514 19.000 0.008 0.000 0.814 131 A HN 0.252 nan 8.150 nan 0.000 0.444 132 L N -0.201 121.042 121.223 0.034 0.000 2.005 132 L HA -0.147 4.368 4.340 0.293 0.000 0.207 132 L C 2.464 179.381 176.870 0.078 0.000 1.072 132 L CA 2.340 57.216 54.840 0.059 0.000 0.744 132 L CB -0.987 41.115 42.059 0.071 0.000 0.895 132 L HN 0.450 nan 8.230 nan 0.000 0.433 133 c N -0.388 118.242 118.600 0.050 0.000 2.425 133 c HA -0.103 4.643 4.570 0.293 0.000 0.277 133 c C 3.111 177.213 174.090 0.021 0.000 1.280 133 c CA 1.057 57.400 56.329 0.024 0.000 1.744 133 c CB -1.425 41.036 42.510 -0.083 0.000 1.989 133 c HN 0.803 nan 8.230 nan 0.000 0.491 134 S N 0.933 116.639 115.700 0.009 0.000 2.489 134 S HA -0.130 4.516 4.470 0.293 0.000 0.228 134 S C 1.572 176.204 174.600 0.053 0.000 0.995 134 S CA 1.476 59.685 58.200 0.016 0.000 0.934 134 S CB -0.422 62.776 63.200 -0.003 0.000 0.771 134 S HN 0.594 nan 8.310 nan 0.000 0.522 135 E N 1.732 121.972 120.200 0.067 0.000 2.204 135 E HA 0.035 4.561 4.350 0.293 0.000 0.195 135 E C 1.207 177.864 176.600 0.094 0.000 0.990 135 E CA 1.006 57.447 56.400 0.068 0.000 0.821 135 E CB -0.393 29.345 29.700 0.062 0.000 0.750 135 E HN 0.667 nan 8.360 nan 0.000 0.477 136 L N 0.398 121.717 121.223 0.160 0.000 2.872 136 L HA 0.244 4.760 4.340 0.293 0.000 0.245 136 L C -0.046 177.006 176.870 0.303 0.000 1.211 136 L CA 0.021 54.987 54.840 0.211 0.000 1.013 136 L CB -0.123 42.082 42.059 0.243 0.000 1.326 136 L HN 0.090 nan 8.230 nan 0.000 0.525 137 Q N -0.510 119.402 119.800 0.185 0.000 2.481 137 Q HA -0.182 4.334 4.340 0.293 0.000 0.272 137 Q C 0.547 176.621 176.000 0.123 0.000 1.157 137 Q CA 0.603 56.487 55.803 0.136 0.000 0.935 137 Q CB -1.733 27.078 28.738 0.123 0.000 1.338 137 Q HN 0.665 nan 8.270 nan 0.000 0.494 138 G N -0.270 108.538 108.800 0.013 0.000 2.887 138 G HA2 0.798 4.934 3.960 0.293 0.000 0.277 138 G HA3 0.798 4.934 3.960 0.293 0.000 0.277 138 G C -0.190 174.504 174.900 -0.343 0.000 1.346 138 G CA 0.284 45.095 45.100 -0.481 0.000 1.058 138 G HN 0.193 nan 8.290 nan 0.000 0.535 139 T N -3.514 110.795 114.554 -0.408 0.000 2.887 139 T HA 0.588 5.114 4.350 0.293 0.000 0.292 139 T C -0.535 174.047 174.700 -0.196 0.000 1.087 139 T CA -0.656 61.314 62.100 -0.218 0.000 1.009 139 T CB 1.388 70.169 68.868 -0.145 0.000 1.203 139 T HN 0.477 nan 8.240 nan 0.000 0.518 140 V N 1.800 121.646 119.914 -0.114 0.000 2.572 140 V HA 0.490 4.786 4.120 0.293 0.000 0.291 140 V C 1.305 177.370 176.094 -0.049 0.000 1.039 140 V CA -0.500 61.757 62.300 -0.071 0.000 1.055 140 V CB 0.148 31.928 31.823 -0.071 0.000 0.969 140 V HN 1.249 nan 8.190 nan 0.000 0.482 141 A N 4.449 127.271 122.820 0.004 0.000 2.567 141 A HA 0.344 4.840 4.320 0.293 0.000 0.240 141 A C 0.603 178.164 177.584 -0.039 0.000 1.053 141 A CA 0.395 52.472 52.037 0.067 0.000 0.755 141 A CB -0.261 18.775 19.000 0.060 0.000 0.978 141 A HN 0.871 nan 8.150 nan 0.000 0.507 142 T N 6.104 120.666 114.554 0.014 0.000 3.009 142 T HA 0.467 4.993 4.350 0.293 0.000 0.346 142 T C -2.782 171.933 174.700 0.024 0.000 1.092 142 T CA -0.742 61.334 62.100 -0.039 0.000 1.080 142 T CB 1.283 70.143 68.868 -0.014 0.000 1.037 142 T HN 0.602 nan 8.240 nan 0.000 0.487 143 P HA 0.260 nan 4.420 nan 0.000 0.271 143 P C 0.208 177.570 177.300 0.102 0.000 1.220 143 P CA -0.500 62.625 63.100 0.042 0.000 0.768 143 P CB 1.156 32.904 31.700 0.079 0.000 0.848 144 R N 2.132 122.623 120.500 -0.016 0.000 2.362 144 R HA 0.175 4.691 4.340 0.293 0.000 0.227 144 R C 0.366 176.506 176.300 -0.267 0.000 0.905 144 R CA 0.132 56.217 56.100 -0.024 0.000 1.067 144 R CB -0.539 29.762 30.300 0.002 0.000 1.078 144 R HN 0.676 nan 8.270 nan 0.000 0.516 145 N N -2.832 115.477 118.700 -0.652 0.000 3.227 145 N HA 0.186 5.102 4.740 0.293 0.000 0.241 145 N C 0.062 174.944 175.510 -1.046 0.000 1.480 145 N CA -0.100 52.356 53.050 -0.990 0.000 0.886 145 N CB 0.191 38.455 38.487 -0.372 0.000 1.406 145 N HN -0.210 nan 8.380 nan 0.000 0.514 146 A N -0.437 121.968 122.820 -0.692 0.000 1.972 146 A HA -0.157 4.339 4.320 0.293 0.000 0.219 146 A C 1.843 179.341 177.584 -0.144 0.000 1.169 146 A CA 2.175 54.063 52.037 -0.247 0.000 0.635 146 A CB -1.001 17.979 19.000 -0.034 0.000 0.810 146 A HN 0.828 nan 8.150 nan 0.000 0.446 147 E N 0.421 120.539 120.200 -0.138 0.000 2.047 147 E HA -0.181 4.344 4.350 0.293 0.000 0.191 147 E C 1.877 178.447 176.600 -0.049 0.000 0.987 147 E CA 1.762 58.124 56.400 -0.064 0.000 0.799 147 E CB -0.268 29.407 29.700 -0.043 0.000 0.752 147 E HN 0.704 nan 8.360 nan 0.000 0.449 148 E N -0.256 119.900 120.200 -0.072 0.000 2.153 148 E HA -0.192 4.334 4.350 0.293 0.000 0.194 148 E C 1.928 178.432 176.600 -0.160 0.000 0.988 148 E CA 1.023 57.403 56.400 -0.034 0.000 0.811 148 E CB -0.199 29.513 29.700 0.019 0.000 0.746 148 E HN 0.253 nan 8.360 nan 0.000 0.466 149 N N 0.901 119.528 118.700 -0.122 0.000 2.120 149 N HA -0.131 4.785 4.740 0.293 0.000 0.188 149 N C 1.709 177.188 175.510 -0.052 0.000 1.024 149 N CA 1.001 54.032 53.050 -0.031 0.000 0.852 149 N CB 0.168 38.736 38.487 0.134 0.000 1.003 149 N HN 0.011 nan 8.380 nan 0.000 0.424 150 R N -0.326 120.150 120.500 -0.041 0.000 2.115 150 R HA 0.041 4.556 4.340 0.293 0.000 0.230 150 R C 2.075 178.354 176.300 -0.035 0.000 1.111 150 R CA 1.068 57.154 56.100 -0.024 0.000 0.976 150 R CB -0.256 30.040 30.300 -0.008 0.000 0.870 150 R HN 0.242 nan 8.270 nan 0.000 0.445 151 A N 1.180 123.971 122.820 -0.048 0.000 1.969 151 A HA -0.091 4.405 4.320 0.293 0.000 0.218 151 A C 2.079 179.599 177.584 -0.107 0.000 1.169 151 A CA 1.023 53.059 52.037 -0.000 0.000 0.635 151 A CB -0.322 18.766 19.000 0.146 0.000 0.810 151 A HN 0.157 nan 8.150 nan 0.000 0.445 152 I N -0.942 119.430 120.570 -0.331 0.000 2.353 152 I HA -0.246 4.100 4.170 0.293 0.000 0.248 152 I C 2.713 178.744 176.117 -0.144 0.000 1.119 152 I CA 1.059 62.131 61.300 -0.380 0.000 1.417 152 I CB -0.402 37.288 38.000 -0.516 0.000 1.078 152 I HN 0.417 nan 8.210 nan 0.000 0.421 153 Q N 0.747 120.491 119.800 -0.093 0.000 2.096 153 Q HA -0.213 4.303 4.340 0.293 0.000 0.204 153 Q C 1.972 177.965 176.000 -0.013 0.000 0.982 153 Q CA 1.503 57.284 55.803 -0.036 0.000 0.850 153 Q CB -0.123 28.607 28.738 -0.014 0.000 0.901 153 Q HN 0.503 nan 8.270 nan 0.000 0.422 154 N N -0.045 118.652 118.700 -0.004 0.000 2.205 154 N HA -0.146 4.769 4.740 0.293 0.000 0.186 154 N C 1.794 177.323 175.510 0.032 0.000 1.015 154 N CA 1.722 54.785 53.050 0.021 0.000 0.862 154 N CB -0.210 38.301 38.487 0.039 0.000 0.986 154 N HN 0.305 nan 8.380 nan 0.000 0.429 155 V N -2.646 117.290 119.914 0.036 0.000 3.307 155 V HA 0.439 4.735 4.120 0.293 0.000 0.253 155 V C 0.879 176.998 176.094 0.041 0.000 1.149 155 V CA 0.134 62.468 62.300 0.056 0.000 1.112 155 V CB -0.621 31.264 31.823 0.104 0.000 0.777 155 V HN 0.124 nan 8.190 nan 0.000 0.464 156 A N 0.946 123.776 122.820 0.017 0.000 2.310 156 A HA 0.464 4.959 4.320 0.293 0.000 0.300 156 A C 0.983 178.576 177.584 0.014 0.000 1.269 156 A CA -0.374 51.671 52.037 0.013 0.000 0.909 156 A CB 0.174 19.167 19.000 -0.012 0.000 1.144 156 A HN 0.480 nan 8.150 nan 0.000 0.540 157 K N 1.054 121.467 120.400 0.022 0.000 2.459 157 K HA 0.049 4.545 4.320 0.293 0.000 0.193 157 K C -0.212 176.399 176.600 0.018 0.000 1.030 157 K CA 0.495 56.794 56.287 0.020 0.000 1.026 157 K CB 0.205 32.718 32.500 0.022 0.000 0.809 157 K HN 0.780 nan 8.250 nan 0.000 0.504 158 D N -1.201 119.211 120.400 0.020 0.000 2.665 158 D HA 0.099 4.915 4.640 0.293 0.000 0.287 158 D C -1.035 175.277 176.300 0.021 0.000 1.266 158 D CA -0.733 53.282 54.000 0.024 0.000 0.830 158 D CB 1.653 42.471 40.800 0.030 0.000 1.356 158 D HN -0.328 nan 8.370 nan 0.000 0.437 159 V N 0.663 120.598 119.914 0.035 0.000 2.625 159 V HA 0.408 4.703 4.120 0.293 0.000 0.305 159 V C 0.558 176.642 176.094 -0.017 0.000 1.055 159 V CA 0.836 63.138 62.300 0.004 0.000 1.209 159 V CB -0.172 31.691 31.823 0.067 0.000 0.877 159 V HN 0.629 nan 8.190 nan 0.000 0.489 160 A N 5.328 128.075 122.820 -0.123 0.000 2.498 160 A HA 0.780 5.276 4.320 0.293 0.000 0.298 160 A C -0.804 176.666 177.584 -0.190 0.000 1.075 160 A CA -0.697 51.274 52.037 -0.109 0.000 0.714 160 A CB 1.005 19.990 19.000 -0.025 0.000 1.299 160 A HN 0.593 nan 8.150 nan 0.000 0.407 161 F N 0.907 120.801 119.950 -0.093 0.000 2.518 161 F HA 0.380 4.988 4.527 0.135 0.000 0.359 161 F C 0.436 176.125 175.800 -0.185 0.000 1.118 161 F CA 0.416 58.327 58.000 -0.148 0.000 1.287 161 F CB 0.650 39.625 39.000 -0.042 0.000 1.132 161 F HN 0.344 nan 8.300 nan 0.000 0.587 162 L N 1.655 122.875 121.223 -0.004 0.000 2.319 162 L HA 0.479 4.995 4.340 0.293 0.000 0.267 162 L C 0.702 177.484 176.870 -0.145 0.000 1.011 162 L CA -0.944 53.783 54.840 -0.189 0.000 0.818 162 L CB 1.695 43.459 42.059 -0.492 0.000 1.316 162 L HN 0.673 nan 8.230 nan 0.000 0.432 163 G N 2.378 111.090 108.800 -0.146 0.000 3.541 163 G HA2 0.469 4.605 3.960 0.293 0.000 0.253 163 G HA3 0.469 4.605 3.960 0.293 0.000 0.253 163 G C -0.243 174.601 174.900 -0.093 0.000 1.017 163 G CA 0.069 45.103 45.100 -0.110 0.000 1.832 163 G HN 0.308 nan 8.290 nan 0.000 0.649 164 I N 0.693 121.206 120.570 -0.095 0.000 2.647 164 I HA 0.587 4.933 4.170 0.293 0.000 0.295 164 I C -0.157 176.032 176.117 0.120 0.000 1.078 164 I CA -0.755 60.545 61.300 0.000 0.000 1.048 164 I CB 2.889 40.831 38.000 -0.097 0.000 1.239 164 I HN 0.221 nan 8.210 nan 0.000 0.421 165 T N 0.098 114.772 114.554 0.200 0.000 2.853 165 T HA 0.355 4.881 4.350 0.293 0.000 0.311 165 T C -1.233 173.497 174.700 0.051 0.000 1.307 165 T CA -0.727 61.484 62.100 0.186 0.000 1.019 165 T CB 2.058 70.954 68.868 0.047 0.000 1.264 165 T HN 0.679 nan 8.240 nan 0.000 0.497 166 D N 0.734 121.031 120.400 -0.172 0.000 2.788 166 D HA 0.160 4.976 4.640 0.293 0.000 0.289 166 D C 0.995 177.160 176.300 -0.225 0.000 1.340 166 D CA -0.349 53.370 54.000 -0.469 0.000 0.831 166 D CB 0.905 40.970 40.800 -1.225 0.000 1.103 166 D HN 0.434 nan 8.370 nan 0.000 0.476 167 Q N 1.043 120.778 119.800 -0.109 0.000 2.167 167 Q HA -0.074 4.442 4.340 0.293 0.000 0.202 167 Q C 2.059 178.018 176.000 -0.068 0.000 0.970 167 Q CA 1.431 57.194 55.803 -0.067 0.000 0.855 167 Q CB -0.060 28.655 28.738 -0.038 0.000 0.911 167 Q HN 0.393 nan 8.270 nan 0.000 0.438 168 R N -1.082 119.375 120.500 -0.071 0.000 2.064 168 R HA -0.009 4.507 4.340 0.293 0.000 0.228 168 R C -0.143 176.117 176.300 -0.066 0.000 1.144 168 R CA 1.614 57.680 56.100 -0.057 0.000 0.932 168 R CB -0.037 30.236 30.300 -0.046 0.000 0.833 168 R HN 0.145 nan 8.270 nan 0.000 0.429 169 T N 0.818 115.316 114.554 -0.092 0.000 2.879 169 T HA 0.122 4.648 4.350 0.293 0.000 0.290 169 T C -1.434 173.178 174.700 -0.147 0.000 0.993 169 T CA -0.664 61.381 62.100 -0.092 0.000 0.975 169 T CB 1.914 70.741 68.868 -0.068 0.000 0.981 169 T HN 0.154 nan 8.240 nan 0.000 0.439 170 E N 2.838 122.961 120.200 -0.127 0.000 2.529 170 E HA 0.001 4.527 4.350 0.293 0.000 0.259 170 E C 0.927 177.421 176.600 -0.177 0.000 0.966 170 E CA 0.831 57.136 56.400 -0.157 0.000 0.937 170 E CB -0.062 29.584 29.700 -0.090 0.000 0.923 170 E HN 0.748 nan 8.360 nan 0.000 0.468 171 N N 1.879 120.411 118.700 -0.280 0.000 2.878 171 N HA -0.177 4.738 4.740 0.293 0.000 0.247 171 N C -1.269 174.165 175.510 -0.126 0.000 1.021 171 N CA 0.537 53.493 53.050 -0.158 0.000 0.873 171 N CB -0.460 38.013 38.487 -0.022 0.000 1.128 171 N HN 0.208 nan 8.380 nan 0.000 0.571 172 V N 2.524 122.260 119.914 -0.297 0.000 2.325 172 V HA 0.418 4.714 4.120 0.293 0.000 0.280 172 V C -0.321 175.644 176.094 -0.214 0.000 1.016 172 V CA -0.383 61.852 62.300 -0.109 0.000 0.818 172 V CB 0.417 32.198 31.823 -0.070 0.000 1.019 172 V HN 0.106 nan 8.190 nan 0.000 0.434 173 F N 3.100 123.137 119.950 0.145 0.000 2.411 173 F HA 0.540 5.230 4.527 0.272 0.000 0.350 173 F C 0.863 176.734 175.800 0.118 0.000 1.114 173 F CA -0.241 57.859 58.000 0.167 0.000 1.135 173 F CB 1.007 40.187 39.000 0.300 0.000 1.120 173 F HN 0.449 nan 8.300 nan 0.000 0.495 174 E N 1.176 121.497 120.200 0.202 0.000 2.336 174 E HA 0.292 4.818 4.350 0.293 0.000 0.267 174 E C -1.246 175.416 176.600 0.103 0.000 0.906 174 E CA -1.247 55.229 56.400 0.126 0.000 0.781 174 E CB 1.661 31.396 29.700 0.058 0.000 1.261 174 E HN 0.519 nan 8.360 nan 0.000 0.436 175 D N 0.612 121.053 120.400 0.068 0.000 2.398 175 D HA -0.006 4.810 4.640 0.293 0.000 0.247 175 D C 1.061 177.366 176.300 0.009 0.000 1.227 175 D CA -0.374 53.644 54.000 0.031 0.000 0.980 175 D CB 0.642 41.455 40.800 0.022 0.000 1.106 175 D HN 0.403 nan 8.370 nan 0.000 0.493 176 L N -0.867 120.346 121.223 -0.016 0.000 2.450 176 L HA -0.092 4.424 4.340 0.293 0.000 0.224 176 L C 1.767 178.625 176.870 -0.020 0.000 1.149 176 L CA 1.509 56.333 54.840 -0.028 0.000 0.816 176 L CB -0.993 41.036 42.059 -0.049 0.000 0.932 176 L HN 0.637 nan 8.230 nan 0.000 0.449 177 T N -3.865 110.682 114.554 -0.012 0.000 3.206 177 T HA 0.324 4.850 4.350 0.293 0.000 0.253 177 T C 1.305 176.004 174.700 -0.001 0.000 1.042 177 T CA 0.264 62.358 62.100 -0.009 0.000 0.931 177 T CB 0.472 69.335 68.868 -0.009 0.000 1.029 177 T HN 0.428 nan 8.240 nan 0.000 0.564 178 G N 1.479 110.280 108.800 0.003 0.000 2.153 178 G HA2 -0.264 3.872 3.960 0.293 0.000 0.252 178 G HA3 -0.264 3.872 3.960 0.293 0.000 0.252 178 G C -0.101 174.810 174.900 0.018 0.000 0.994 178 G CA -0.110 44.994 45.100 0.007 0.000 0.698 178 G HN 0.710 nan 8.290 nan 0.000 0.521 179 N N 0.135 118.851 118.700 0.025 0.000 2.422 179 N HA 0.399 5.315 4.740 0.293 0.000 0.266 179 N C 0.472 176.017 175.510 0.057 0.000 1.007 179 N CA -0.703 52.368 53.050 0.035 0.000 0.941 179 N CB 0.650 39.155 38.487 0.030 0.000 1.115 179 N HN 0.436 nan 8.380 nan 0.000 0.492 180 R N 2.578 123.116 120.500 0.063 0.000 2.484 180 R HA 0.090 4.606 4.340 0.293 0.000 0.293 180 R C 0.136 176.503 176.300 0.111 0.000 1.023 180 R CA -0.339 55.817 56.100 0.092 0.000 1.037 180 R CB 0.166 30.514 30.300 0.080 0.000 0.951 180 R HN 0.412 nan 8.270 nan 0.000 0.418 181 V N 2.773 122.780 119.914 0.155 0.000 2.834 181 V HA 0.260 4.556 4.120 0.293 0.000 0.301 181 V C 1.011 177.200 176.094 0.159 0.000 1.066 181 V CA -0.292 62.107 62.300 0.166 0.000 1.052 181 V CB 1.702 33.654 31.823 0.214 0.000 1.021 181 V HN 0.981 nan 8.190 nan 0.000 0.480 182 R N 2.523 123.113 120.500 0.150 0.000 2.064 182 R HA 0.161 4.677 4.340 0.293 0.000 0.210 182 R C 0.462 176.833 176.300 0.118 0.000 1.221 182 R CA -0.174 56.000 56.100 0.124 0.000 1.055 182 R CB -0.143 30.224 30.300 0.111 0.000 0.946 182 R HN 0.799 nan 8.270 nan 0.000 0.459 183 Y N 2.971 123.283 120.300 0.020 0.000 2.526 183 Y HA 0.131 4.856 4.550 0.292 0.000 0.330 183 Y C -0.720 175.095 175.900 -0.142 0.000 1.156 183 Y CA 0.512 58.581 58.100 -0.051 0.000 1.419 183 Y CB 0.707 39.151 38.460 -0.027 0.000 1.250 183 Y HN 0.258 nan 8.280 nan 0.000 0.540 184 T N 2.332 116.219 114.554 -1.112 0.000 2.896 184 T HA 0.341 4.867 4.350 0.293 0.000 0.297 184 T C -0.860 172.621 174.700 -2.031 0.000 1.108 184 T CA -1.109 60.016 62.100 -1.625 0.000 1.004 184 T CB 1.669 69.981 68.868 -0.926 0.000 1.159 184 T HN 0.607 nan 8.240 nan 0.000 0.499 185 N N 0.293 117.416 118.700 -2.629 0.000 2.628 185 N HA 0.247 5.163 4.740 0.293 0.000 0.299 185 N C -1.412 173.399 175.510 -1.164 0.000 1.834 185 N CA -0.754 51.315 53.050 -1.634 0.000 0.871 185 N CB 0.141 37.807 38.487 -1.368 0.000 1.377 185 N HN 0.734 nan 8.380 nan 0.000 0.493 186 W N 1.344 122.217 121.300 -0.712 0.000 2.257 186 W HA 0.081 4.904 4.660 0.272 0.000 0.337 186 W C 1.413 177.806 176.519 -0.210 0.000 1.321 186 W CA -0.230 56.923 57.345 -0.320 0.000 1.267 186 W CB 0.315 29.632 29.460 -0.238 0.000 1.187 186 W HN 0.191 nan 8.180 nan 0.000 0.565 187 N N 1.701 120.515 118.700 0.190 0.000 2.453 187 N HA -0.065 4.851 4.740 0.293 0.000 0.253 187 N C -0.045 175.508 175.510 0.071 0.000 1.252 187 N CA -0.613 52.491 53.050 0.091 0.000 0.917 187 N CB 0.564 39.114 38.487 0.105 0.000 1.117 187 N HN 0.372 nan 8.380 nan 0.000 0.442 188 E N 0.943 121.160 120.200 0.027 0.000 2.480 188 E HA 0.111 4.637 4.350 0.293 0.000 0.258 188 E C 0.701 177.303 176.600 0.003 0.000 0.984 188 E CA 1.363 57.767 56.400 0.007 0.000 0.930 188 E CB -0.155 29.544 29.700 -0.002 0.000 0.936 188 E HN 0.743 nan 8.360 nan 0.000 0.466 189 G N 3.698 112.487 108.800 -0.018 0.000 2.176 189 G HA2 -0.193 3.943 3.960 0.293 0.000 0.232 189 G HA3 -0.193 3.943 3.960 0.293 0.000 0.232 189 G C -0.146 174.716 174.900 -0.062 0.000 0.986 189 G CA 0.204 45.285 45.100 -0.033 0.000 0.643 189 G HN 0.505 nan 8.290 nan 0.000 0.522 190 E N 0.905 121.062 120.200 -0.071 0.000 2.263 190 E HA 0.538 5.064 4.350 0.293 0.000 0.264 190 E C -2.653 173.649 176.600 -0.496 0.000 0.923 190 E CA -1.874 54.422 56.400 -0.173 0.000 0.802 190 E CB 2.361 32.079 29.700 0.031 0.000 1.228 190 E HN 0.223 nan 8.360 nan 0.000 0.417 191 P HA 0.170 nan 4.420 nan 0.000 0.285 191 P C -0.129 176.982 177.300 -0.315 0.000 1.259 191 P CA -0.312 62.348 63.100 -0.733 0.000 0.794 191 P CB 0.723 31.742 31.700 -1.136 0.000 0.940 192 N N 1.427 120.033 118.700 -0.156 0.000 2.184 192 N HA -0.047 4.869 4.740 0.293 0.000 0.206 192 N C 0.351 175.840 175.510 -0.036 0.000 1.151 192 N CA -0.412 52.588 53.050 -0.082 0.000 0.878 192 N CB -1.011 37.445 38.487 -0.053 0.000 1.014 192 N HN 0.253 nan 8.380 nan 0.000 0.512 193 N N 0.534 119.227 118.700 -0.012 0.000 2.699 193 N HA -0.189 4.727 4.740 0.293 0.000 0.256 193 N C -0.391 175.130 175.510 0.018 0.000 0.993 193 N CA 0.724 53.787 53.050 0.020 0.000 0.759 193 N CB -1.411 37.082 38.487 0.010 0.000 0.906 193 N HN 0.415 nan 8.380 nan 0.000 0.541 194 V N -1.191 118.738 119.914 0.024 0.000 2.999 194 V HA 0.598 4.894 4.120 0.293 0.000 0.307 194 V C 1.854 177.966 176.094 0.029 0.000 1.084 194 V CA 0.179 62.493 62.300 0.024 0.000 1.155 194 V CB 0.812 32.653 31.823 0.029 0.000 0.975 194 V HN 0.858 nan 8.190 nan 0.000 0.490 195 G N 4.049 112.862 108.800 0.022 0.000 2.614 195 G HA2 -0.336 3.800 3.960 0.293 0.000 0.303 195 G HA3 -0.336 3.800 3.960 0.293 0.000 0.303 195 G C 1.010 175.923 174.900 0.021 0.000 1.270 195 G CA 1.459 46.572 45.100 0.022 0.000 0.988 195 G HN 2.446 nan 8.290 nan 0.000 0.551 196 S N 0.662 116.377 115.700 0.024 0.000 2.603 196 S HA 0.446 5.092 4.470 0.293 0.000 0.229 196 S C 1.320 175.935 174.600 0.026 0.000 0.972 196 S CA 1.070 59.283 58.200 0.022 0.000 0.935 196 S CB -0.327 62.886 63.200 0.023 0.000 0.769 196 S HN 2.695 nan 8.310 nan 0.000 0.536 197 G N 0.223 109.043 108.800 0.033 0.000 2.653 197 G HA2 0.171 4.307 3.960 0.293 0.000 0.656 197 G HA3 0.171 4.307 3.960 0.293 0.000 0.656 197 G C -1.507 173.431 174.900 0.064 0.000 1.419 197 G CA -1.094 44.030 45.100 0.039 0.000 0.862 197 G HN 0.242 nan 8.290 nan 0.000 0.639 198 E N 1.209 121.455 120.200 0.076 0.000 2.279 198 E HA 0.349 4.875 4.350 0.293 0.000 0.252 198 E C -0.295 176.391 176.600 0.143 0.000 0.894 198 E CA -0.926 55.545 56.400 0.119 0.000 0.785 198 E CB 1.198 30.971 29.700 0.121 0.000 1.237 198 E HN 0.363 nan 8.360 nan 0.000 0.418 199 N N 1.038 119.823 118.700 0.141 0.000 2.177 199 N HA 0.131 5.047 4.740 0.293 0.000 0.218 199 N C -0.472 175.154 175.510 0.194 0.000 1.182 199 N CA 0.030 53.160 53.050 0.135 0.000 0.882 199 N CB 0.597 39.109 38.487 0.042 0.000 1.052 199 N HN 0.264 nan 8.380 nan 0.000 0.519 200 c N 0.166 118.902 118.600 0.227 0.000 2.668 200 c HA 0.716 5.462 4.570 0.293 0.000 0.355 200 c C 0.143 174.398 174.090 0.276 0.000 1.277 200 c CA -0.546 55.915 56.329 0.220 0.000 1.787 200 c CB 2.198 44.819 42.510 0.185 0.000 2.233 200 c HN -0.044 nan 8.230 nan 0.000 0.495 201 V N 1.875 121.910 119.914 0.201 0.000 2.709 201 V HA 0.684 4.980 4.120 0.293 0.000 0.308 201 V C -0.423 175.629 176.094 -0.069 0.000 1.062 201 V CA -0.389 61.945 62.300 0.058 0.000 0.901 201 V CB 1.629 33.373 31.823 -0.131 0.000 1.003 201 V HN 0.800 nan 8.190 nan 0.000 0.425 202 V N 2.643 122.417 119.914 -0.233 0.000 2.864 202 V HA 0.775 5.071 4.120 0.293 0.000 0.314 202 V C -0.760 175.142 176.094 -0.319 0.000 1.073 202 V CA -1.075 60.988 62.300 -0.395 0.000 0.956 202 V CB 1.979 33.322 31.823 -0.800 0.000 1.023 202 V HN 0.753 nan 8.190 nan 0.000 0.435 203 L N 3.593 124.644 121.223 -0.286 0.000 2.257 203 L HA 0.560 5.076 4.340 0.293 0.000 0.290 203 L C -0.172 176.650 176.870 -0.081 0.000 1.044 203 L CA -0.111 54.637 54.840 -0.153 0.000 0.810 203 L CB 0.622 42.590 42.059 -0.152 0.000 1.193 203 L HN 0.734 nan 8.230 nan 0.000 0.425 204 L N 3.085 124.304 121.223 -0.007 0.000 2.475 204 L HA 0.194 4.710 4.340 0.293 0.000 0.250 204 L C 1.634 178.510 176.870 0.009 0.000 1.224 204 L CA 0.064 54.904 54.840 -0.001 0.000 0.821 204 L CB 0.574 42.650 42.059 0.029 0.000 1.141 204 L HN 0.763 nan 8.230 nan 0.000 0.494 205 T N -2.971 111.590 114.554 0.012 0.000 3.098 205 T HA -0.082 4.444 4.350 0.293 0.000 0.266 205 T C 0.980 175.689 174.700 0.015 0.000 1.145 205 T CA 0.844 62.952 62.100 0.013 0.000 1.092 205 T CB -0.566 68.310 68.868 0.015 0.000 0.908 205 T HN 0.716 nan 8.240 nan 0.000 0.526 206 N N 0.651 119.363 118.700 0.020 0.000 2.230 206 N HA 0.287 5.203 4.740 0.293 0.000 0.202 206 N C 1.454 176.978 175.510 0.023 0.000 1.119 206 N CA 0.297 53.358 53.050 0.018 0.000 0.851 206 N CB -0.062 38.434 38.487 0.015 0.000 0.990 206 N HN 0.500 nan 8.380 nan 0.000 0.497 207 G N -0.161 108.662 108.800 0.037 0.000 2.253 207 G HA2 -0.285 3.851 3.960 0.293 0.000 0.251 207 G HA3 -0.285 3.851 3.960 0.293 0.000 0.251 207 G C -0.022 174.942 174.900 0.107 0.000 0.998 207 G CA 0.212 45.349 45.100 0.063 0.000 0.621 207 G HN 0.360 nan 8.290 nan 0.000 0.524 208 K N -0.096 120.345 120.400 0.069 0.000 2.168 208 K HA 0.417 4.913 4.320 0.293 0.000 0.258 208 K C 0.096 176.832 176.600 0.226 0.000 1.010 208 K CA -0.380 55.934 56.287 0.045 0.000 0.929 208 K CB 0.534 33.042 32.500 0.013 0.000 0.998 208 K HN 0.242 nan 8.250 nan 0.000 0.479 209 W N 0.548 121.769 121.300 -0.132 0.000 2.516 209 W HA 0.343 5.185 4.660 0.304 0.000 0.343 209 W C 0.440 177.014 176.519 0.092 0.000 1.094 209 W CA -0.782 56.469 57.345 -0.157 0.000 1.250 209 W CB -0.014 29.118 29.460 -0.546 0.000 1.308 209 W HN 0.498 nan 8.180 nan 0.000 0.588 210 N N 1.361 120.256 118.700 0.324 0.000 2.287 210 N HA 0.175 5.091 4.740 0.293 0.000 0.289 210 N C -1.591 174.100 175.510 0.301 0.000 1.066 210 N CA -0.513 52.720 53.050 0.305 0.000 0.841 210 N CB 1.373 39.929 38.487 0.115 0.000 1.599 210 N HN 0.339 nan 8.380 nan 0.000 0.476 211 D N 1.283 121.872 120.400 0.315 0.000 2.256 211 D HA 0.438 5.254 4.640 0.293 0.000 0.250 211 D C 0.205 176.600 176.300 0.158 0.000 1.093 211 D CA -0.374 53.789 54.000 0.272 0.000 0.882 211 D CB 1.242 42.190 40.800 0.246 0.000 1.185 211 D HN 0.302 nan 8.370 nan 0.000 0.437 212 V N -2.581 117.432 119.914 0.164 0.000 3.181 212 V HA 0.677 4.973 4.120 0.293 0.000 0.308 212 V C -3.052 173.180 176.094 0.230 0.000 1.214 212 V CA -2.736 59.664 62.300 0.166 0.000 1.053 212 V CB 1.669 33.550 31.823 0.097 0.000 1.069 212 V HN 0.287 nan 8.190 nan 0.000 0.441 213 P HA 0.307 nan 4.420 nan 0.000 0.271 213 P C 0.539 178.018 177.300 0.297 0.000 1.220 213 P CA -0.005 63.224 63.100 0.216 0.000 0.768 213 P CB 0.690 32.496 31.700 0.176 0.000 0.848 214 c N 1.538 120.265 118.600 0.213 0.000 2.419 214 c HA -0.103 4.643 4.570 0.293 0.000 0.283 214 c C 2.309 176.518 174.090 0.198 0.000 1.373 214 c CA 1.713 58.148 56.329 0.176 0.000 1.781 214 c CB -1.700 40.836 42.510 0.043 0.000 1.886 214 c HN 0.623 nan 8.230 nan 0.000 0.520 215 S N -0.588 115.219 115.700 0.178 0.000 2.558 215 S HA 0.029 4.675 4.470 0.293 0.000 0.217 215 S C -0.102 174.598 174.600 0.167 0.000 0.975 215 S CA 0.259 58.543 58.200 0.141 0.000 0.912 215 S CB -0.245 63.007 63.200 0.086 0.000 0.776 215 S HN 0.511 nan 8.310 nan 0.000 0.526 216 D N 2.231 122.783 120.400 0.254 0.000 2.313 216 D HA 0.484 5.299 4.640 0.293 0.000 0.247 216 D C -0.452 175.919 176.300 0.118 0.000 1.094 216 D CA 0.048 54.130 54.000 0.138 0.000 0.925 216 D CB 1.469 42.376 40.800 0.179 0.000 1.188 216 D HN 0.094 nan 8.370 nan 0.000 0.430 217 S N 0.680 116.231 115.700 -0.248 0.000 2.508 217 S HA 0.679 5.325 4.470 0.293 0.000 0.284 217 S C -0.689 173.439 174.600 -0.787 0.000 1.192 217 S CA -0.474 57.584 58.200 -0.237 0.000 1.070 217 S CB 0.380 63.495 63.200 -0.141 0.000 1.004 217 S HN 0.251 nan 8.310 nan 0.000 0.493 218 F N 0.264 120.116 119.950 -0.163 0.000 2.711 218 F HA 0.465 5.105 4.527 0.189 0.000 0.313 218 F C -0.190 175.545 175.800 -0.108 0.000 1.141 218 F CA -1.165 56.666 58.000 -0.282 0.000 0.941 218 F CB 0.765 39.342 39.000 -0.705 0.000 1.349 218 F HN 0.277 nan 8.300 nan 0.000 0.464 219 L N 1.457 122.754 121.223 0.123 0.000 2.474 219 L HA 0.499 5.015 4.340 0.293 0.000 0.259 219 L C -0.308 176.657 176.870 0.158 0.000 1.232 219 L CA -0.561 54.345 54.840 0.111 0.000 0.821 219 L CB 0.719 42.822 42.059 0.073 0.000 1.108 219 L HN 0.416 nan 8.230 nan 0.000 0.495 220 V N 1.505 121.515 119.914 0.160 0.000 2.789 220 V HA 0.510 4.806 4.120 0.293 0.000 0.311 220 V C -0.722 175.447 176.094 0.124 0.000 1.073 220 V CA -0.514 61.896 62.300 0.183 0.000 0.921 220 V CB 2.305 34.246 31.823 0.196 0.000 1.009 220 V HN 0.358 nan 8.190 nan 0.000 0.426 221 V N 6.124 126.097 119.914 0.099 0.000 2.384 221 V HA 0.453 4.749 4.120 0.293 0.000 0.287 221 V C 0.084 176.247 176.094 0.115 0.000 1.020 221 V CA -0.444 61.918 62.300 0.103 0.000 0.850 221 V CB 1.314 33.162 31.823 0.041 0.000 0.987 221 V HN 1.042 nan 8.190 nan 0.000 0.436 222 c N 4.048 122.744 118.600 0.160 0.000 2.364 222 c HA 0.625 5.371 4.570 0.293 0.000 0.356 222 c C 0.310 174.432 174.090 0.052 0.000 1.201 222 c CA -0.557 55.795 56.329 0.039 0.000 2.227 222 c CB 0.885 43.430 42.510 0.058 0.000 2.387 222 c HN 0.966 nan 8.230 nan 0.000 0.546 223 E N 0.946 120.975 120.200 -0.284 0.000 2.222 223 E HA 0.695 5.221 4.350 0.293 0.000 0.267 223 E C -1.755 174.429 176.600 -0.693 0.000 0.884 223 E CA -0.283 55.958 56.400 -0.265 0.000 0.764 223 E CB 0.948 30.629 29.700 -0.031 0.000 1.169 223 E HN 0.572 nan 8.360 nan 0.000 0.413 224 F N 1.363 121.232 119.950 -0.136 0.000 2.613 224 F HA 0.505 5.210 4.527 0.296 0.000 0.314 224 F C 0.171 175.845 175.800 -0.210 0.000 1.075 224 F CA -0.578 57.384 58.000 -0.064 0.000 0.945 224 F CB 2.300 41.352 39.000 0.087 0.000 1.310 224 F HN 0.572 nan 8.300 nan 0.000 0.467 225 S N 0.000 115.720 115.700 0.034 0.000 2.498 225 S HA 0.000 4.646 4.470 0.293 0.000 0.327 225 S CA 0.000 58.097 58.200 -0.171 0.000 1.107 225 S CB 0.000 63.105 63.200 -0.159 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517