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 1kza_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 0.000 176.188 176.600 -0.686 0.000 0.988 114 K CA 0.000 56.108 56.287 -0.299 0.000 0.838 114 K CB 0.000 32.395 32.500 -0.176 0.000 1.064 115 K N 1.488 121.498 120.400 -0.651 0.000 2.110 115 K HA 0.380 4.878 4.320 0.296 0.000 0.263 115 K C -1.239 174.745 176.600 -1.026 0.000 0.975 115 K CA -0.586 55.178 56.287 -0.872 0.000 0.895 115 K CB 0.949 33.027 32.500 -0.702 0.000 1.060 115 K HN 0.332 nan 8.250 nan 0.000 0.448 116 Y N 1.219 121.265 120.300 -0.423 0.000 2.409 116 Y HA 0.441 5.168 4.550 0.296 0.000 0.343 116 Y C -0.554 175.132 175.900 -0.356 0.000 0.973 116 Y CA -1.171 56.766 58.100 -0.272 0.000 1.064 116 Y CB 1.098 39.534 38.460 -0.041 0.000 1.207 116 Y HN 0.325 nan 8.280 nan 0.000 0.452 117 F N 2.905 123.005 119.950 0.251 0.000 2.495 117 F HA 0.707 5.412 4.527 0.297 0.000 0.327 117 F C -0.515 175.403 175.800 0.196 0.000 1.103 117 F CA -1.016 57.093 58.000 0.181 0.000 0.949 117 F CB 1.732 40.784 39.000 0.086 0.000 1.142 117 F HN 0.307 nan 8.300 nan 0.000 0.457 118 M N 1.896 121.736 119.600 0.400 0.000 2.393 118 M HA 0.408 5.066 4.480 0.296 0.000 0.299 118 M C -0.342 176.092 176.300 0.223 0.000 1.103 118 M CA -0.413 55.056 55.300 0.282 0.000 0.910 118 M CB 2.391 35.163 32.600 0.286 0.000 1.659 118 M HN 0.432 nan 8.290 nan 0.000 0.445 119 S N 0.884 116.677 115.700 0.155 0.000 2.565 119 S HA 0.790 5.437 4.470 0.296 0.000 0.290 119 S C -0.022 174.642 174.600 0.106 0.000 1.150 119 S CA -0.626 57.644 58.200 0.117 0.000 1.058 119 S CB 0.746 63.996 63.200 0.084 0.000 1.032 119 S HN 0.799 nan 8.310 nan 0.000 0.510 120 S N 2.861 118.621 115.700 0.100 0.000 2.634 120 S HA 0.378 5.025 4.470 0.296 0.000 0.261 120 S C 0.866 175.508 174.600 0.070 0.000 1.271 120 S CA -0.627 57.627 58.200 0.090 0.000 0.985 120 S CB 0.929 64.186 63.200 0.096 0.000 0.968 120 S HN 0.562 nan 8.310 nan 0.000 0.568 121 V N 0.491 120.441 119.914 0.059 0.000 2.922 121 V HA 0.212 4.510 4.120 0.296 0.000 0.242 121 V C 1.259 177.377 176.094 0.041 0.000 1.094 121 V CA 0.741 63.068 62.300 0.045 0.000 1.106 121 V CB -0.456 31.389 31.823 0.037 0.000 0.799 121 V HN 0.691 nan 8.190 nan 0.000 0.474 122 R N 0.260 120.787 120.500 0.046 0.000 2.596 122 R HA 0.597 5.115 4.340 0.296 0.000 0.267 122 R C -0.379 175.953 176.300 0.052 0.000 1.026 122 R CA -0.654 55.470 56.100 0.040 0.000 1.087 122 R CB 1.091 31.413 30.300 0.036 0.000 1.132 122 R HN 0.252 nan 8.270 nan 0.000 0.531 123 R N 1.829 122.350 120.500 0.035 0.000 2.474 123 R HA 0.495 5.013 4.340 0.296 0.000 0.295 123 R C -0.093 176.241 176.300 0.056 0.000 0.980 123 R CA -0.431 55.693 56.100 0.039 0.000 0.934 123 R CB 1.470 31.751 30.300 -0.031 0.000 1.101 123 R HN 0.595 nan 8.270 nan 0.000 0.469 124 M N 0.485 120.159 119.600 0.124 0.000 2.682 124 M HA 0.567 5.225 4.480 0.296 0.000 0.272 124 M C -2.979 173.490 176.300 0.282 0.000 1.232 124 M CA -2.372 53.012 55.300 0.141 0.000 0.849 124 M CB 2.747 35.416 32.600 0.116 0.000 1.695 124 M HN 0.267 nan 8.290 nan 0.000 0.481 125 P HA 0.130 nan 4.420 nan 0.000 0.274 125 P C 0.497 177.835 177.300 0.063 0.000 1.256 125 P CA -0.437 62.828 63.100 0.274 0.000 0.795 125 P CB 1.163 32.942 31.700 0.131 0.000 1.038 126 L N 1.362 122.407 121.223 -0.297 0.000 2.042 126 L HA -0.177 4.341 4.340 0.296 0.000 0.210 126 L C 2.279 178.992 176.870 -0.262 0.000 1.076 126 L CA 1.895 56.351 54.840 -0.640 0.000 0.749 126 L CB -1.276 40.306 42.059 -0.796 0.000 0.893 126 L HN 0.413 nan 8.230 nan 0.000 0.432 127 N N -0.579 118.039 118.700 -0.137 0.000 2.149 127 N HA -0.213 4.705 4.740 0.296 0.000 0.188 127 N C 1.861 177.341 175.510 -0.050 0.000 1.019 127 N CA 1.073 54.076 53.050 -0.079 0.000 0.857 127 N CB 0.054 38.516 38.487 -0.041 0.000 0.997 127 N HN 0.342 nan 8.380 nan 0.000 0.426 128 R N 0.567 121.052 120.500 -0.025 0.000 2.115 128 R HA 0.049 4.567 4.340 0.296 0.000 0.226 128 R C 2.091 178.395 176.300 0.007 0.000 1.100 128 R CA 0.803 56.905 56.100 0.004 0.000 0.980 128 R CB -0.713 29.605 30.300 0.031 0.000 0.875 128 R HN 0.249 nan 8.270 nan 0.000 0.445 129 A N 1.621 124.435 122.820 -0.010 0.000 1.902 129 A HA -0.156 4.341 4.320 0.296 0.000 0.217 129 A C 2.094 179.661 177.584 -0.028 0.000 1.181 129 A CA 1.315 53.354 52.037 0.003 0.000 0.623 129 A CB -0.272 18.717 19.000 -0.018 0.000 0.818 129 A HN 0.196 nan 8.150 nan 0.000 0.443 130 K N -0.376 119.982 120.400 -0.070 0.000 2.057 130 K HA -0.102 4.396 4.320 0.296 0.000 0.207 130 K C 2.312 178.895 176.600 -0.028 0.000 1.049 130 K CA 1.173 57.422 56.287 -0.062 0.000 0.931 130 K CB -0.327 32.129 32.500 -0.074 0.000 0.714 130 K HN 0.449 nan 8.250 nan 0.000 0.440 131 A N 1.386 124.196 122.820 -0.016 0.000 1.933 131 A HA -0.156 4.342 4.320 0.296 0.000 0.218 131 A C 2.079 179.676 177.584 0.021 0.000 1.175 131 A CA 1.143 53.181 52.037 0.003 0.000 0.628 131 A CB -0.477 18.526 19.000 0.005 0.000 0.814 131 A HN 0.252 nan 8.150 nan 0.000 0.444 132 L N -0.092 121.148 121.223 0.029 0.000 1.994 132 L HA -0.159 4.359 4.340 0.296 0.000 0.208 132 L C 2.431 179.345 176.870 0.075 0.000 1.071 132 L CA 2.392 57.265 54.840 0.055 0.000 0.745 132 L CB -1.003 41.095 42.059 0.065 0.000 0.892 132 L HN 0.449 nan 8.230 nan 0.000 0.431 133 c N -0.331 118.295 118.600 0.044 0.000 2.440 133 c HA -0.087 4.661 4.570 0.296 0.000 0.278 133 c C 3.086 177.197 174.090 0.036 0.000 1.295 133 c CA 0.986 57.329 56.329 0.023 0.000 1.738 133 c CB -1.431 41.024 42.510 -0.091 0.000 1.987 133 c HN 0.799 nan 8.230 nan 0.000 0.492 134 S N 1.111 116.822 115.700 0.018 0.000 2.453 134 S HA -0.153 4.495 4.470 0.296 0.000 0.231 134 S C 1.572 176.208 174.600 0.061 0.000 1.005 134 S CA 1.528 59.745 58.200 0.028 0.000 0.949 134 S CB -0.435 62.768 63.200 0.006 0.000 0.774 134 S HN 0.596 nan 8.310 nan 0.000 0.510 135 E N 1.809 122.051 120.200 0.070 0.000 2.153 135 E HA 0.018 4.546 4.350 0.296 0.000 0.194 135 E C 1.254 177.910 176.600 0.094 0.000 0.988 135 E CA 1.039 57.480 56.400 0.069 0.000 0.811 135 E CB -0.425 29.312 29.700 0.061 0.000 0.746 135 E HN 0.664 nan 8.360 nan 0.000 0.466 136 L N 0.368 121.689 121.223 0.162 0.000 2.791 136 L HA 0.233 4.750 4.340 0.296 0.000 0.239 136 L C -0.036 177.008 176.870 0.290 0.000 1.203 136 L CA 0.043 55.001 54.840 0.196 0.000 1.002 136 L CB -0.150 42.033 42.059 0.207 0.000 1.295 136 L HN 0.101 nan 8.230 nan 0.000 0.504 137 Q N -0.504 119.415 119.800 0.198 0.000 2.494 137 Q HA -0.178 4.340 4.340 0.296 0.000 0.272 137 Q C 0.517 176.625 176.000 0.180 0.000 1.145 137 Q CA 0.551 56.449 55.803 0.157 0.000 0.943 137 Q CB -1.748 27.068 28.738 0.129 0.000 1.338 137 Q HN 0.667 nan 8.270 nan 0.000 0.492 138 G N -0.895 107.969 108.800 0.107 0.000 3.075 138 G HA2 0.759 4.897 3.960 0.296 0.000 0.253 138 G HA3 0.759 4.897 3.960 0.296 0.000 0.253 138 G C -0.775 173.965 174.900 -0.267 0.000 1.353 138 G CA 0.376 45.288 45.100 -0.313 0.000 1.051 138 G HN 0.040 nan 8.290 nan 0.000 0.553 139 T N -2.049 112.290 114.554 -0.358 0.000 2.812 139 T HA 0.475 5.003 4.350 0.296 0.000 0.294 139 T C -0.816 173.771 174.700 -0.189 0.000 1.159 139 T CA -0.383 61.599 62.100 -0.196 0.000 1.008 139 T CB 1.489 70.280 68.868 -0.128 0.000 1.289 139 T HN 0.447 nan 8.240 nan 0.000 0.514 140 V N 2.869 122.714 119.914 -0.114 0.000 2.572 140 V HA 0.498 4.796 4.120 0.296 0.000 0.291 140 V C 1.180 177.239 176.094 -0.058 0.000 1.039 140 V CA -0.383 61.869 62.300 -0.080 0.000 1.055 140 V CB 0.440 32.215 31.823 -0.079 0.000 0.969 140 V HN 1.111 nan 8.190 nan 0.000 0.482 141 A N 4.471 127.284 122.820 -0.010 0.000 2.580 141 A HA 0.317 4.814 4.320 0.296 0.000 0.244 141 A C 0.623 178.184 177.584 -0.039 0.000 1.045 141 A CA 0.446 52.518 52.037 0.058 0.000 0.761 141 A CB -0.315 18.712 19.000 0.045 0.000 0.962 141 A HN 0.873 nan 8.150 nan 0.000 0.512 142 T N 6.257 120.823 114.554 0.020 0.000 2.963 142 T HA 0.477 5.005 4.350 0.296 0.000 0.328 142 T C -2.781 171.944 174.700 0.041 0.000 1.048 142 T CA -0.768 61.315 62.100 -0.028 0.000 1.033 142 T CB 1.316 70.180 68.868 -0.007 0.000 1.010 142 T HN 0.597 nan 8.240 nan 0.000 0.469 143 P HA 0.282 nan 4.420 nan 0.000 0.276 143 P C 0.202 177.581 177.300 0.132 0.000 1.235 143 P CA -0.525 62.614 63.100 0.066 0.000 0.772 143 P CB 1.191 32.946 31.700 0.090 0.000 0.871 144 R N 2.050 122.551 120.500 0.001 0.000 2.334 144 R HA 0.178 4.696 4.340 0.296 0.000 0.212 144 R C 0.386 176.532 176.300 -0.257 0.000 0.897 144 R CA 0.157 56.252 56.100 -0.009 0.000 1.056 144 R CB -0.513 29.791 30.300 0.008 0.000 1.046 144 R HN 0.666 nan 8.270 nan 0.000 0.513 145 N N -2.575 115.747 118.700 -0.629 0.000 3.116 145 N HA 0.222 5.139 4.740 0.296 0.000 0.244 145 N C 0.110 174.978 175.510 -1.070 0.000 1.485 145 N CA -0.125 52.346 53.050 -0.965 0.000 0.884 145 N CB 0.197 38.462 38.487 -0.370 0.000 1.415 145 N HN -0.210 nan 8.380 nan 0.000 0.524 146 A N -0.411 121.986 122.820 -0.706 0.000 1.972 146 A HA -0.151 4.347 4.320 0.296 0.000 0.219 146 A C 1.846 179.337 177.584 -0.156 0.000 1.169 146 A CA 2.115 53.990 52.037 -0.270 0.000 0.635 146 A CB -1.015 17.951 19.000 -0.057 0.000 0.810 146 A HN 0.841 nan 8.150 nan 0.000 0.446 147 E N 0.292 120.404 120.200 -0.147 0.000 2.072 147 E HA -0.186 4.342 4.350 0.296 0.000 0.191 147 E C 1.868 178.437 176.600 -0.052 0.000 0.985 147 E CA 1.680 58.038 56.400 -0.070 0.000 0.801 147 E CB -0.203 29.468 29.700 -0.047 0.000 0.750 147 E HN 0.718 nan 8.360 nan 0.000 0.452 148 E N -0.312 119.840 120.200 -0.079 0.000 2.150 148 E HA -0.163 4.365 4.350 0.296 0.000 0.193 148 E C 1.882 178.380 176.600 -0.170 0.000 0.985 148 E CA 0.915 57.294 56.400 -0.035 0.000 0.814 148 E CB -0.139 29.581 29.700 0.033 0.000 0.752 148 E HN 0.236 nan 8.360 nan 0.000 0.466 149 N N 0.989 119.615 118.700 -0.124 0.000 2.120 149 N HA -0.131 4.787 4.740 0.296 0.000 0.188 149 N C 1.706 177.181 175.510 -0.059 0.000 1.024 149 N CA 1.050 54.083 53.050 -0.028 0.000 0.852 149 N CB 0.164 38.743 38.487 0.154 0.000 1.003 149 N HN 0.002 nan 8.380 nan 0.000 0.424 150 R N -0.271 120.202 120.500 -0.045 0.000 2.092 150 R HA 0.022 4.540 4.340 0.296 0.000 0.231 150 R C 2.108 178.382 176.300 -0.043 0.000 1.119 150 R CA 1.108 57.190 56.100 -0.029 0.000 0.970 150 R CB -0.297 29.995 30.300 -0.012 0.000 0.864 150 R HN 0.243 nan 8.270 nan 0.000 0.440 151 A N 1.182 123.969 122.820 -0.056 0.000 1.969 151 A HA -0.110 4.388 4.320 0.296 0.000 0.218 151 A C 2.091 179.600 177.584 -0.125 0.000 1.169 151 A CA 1.092 53.125 52.037 -0.008 0.000 0.635 151 A CB -0.355 18.736 19.000 0.151 0.000 0.810 151 A HN 0.167 nan 8.150 nan 0.000 0.445 152 I N -0.869 119.485 120.570 -0.361 0.000 2.286 152 I HA -0.263 4.085 4.170 0.296 0.000 0.245 152 I C 2.718 178.744 176.117 -0.153 0.000 1.104 152 I CA 1.159 62.221 61.300 -0.398 0.000 1.397 152 I CB -0.411 37.276 38.000 -0.521 0.000 1.072 152 I HN 0.405 nan 8.210 nan 0.000 0.417 153 Q N 0.699 120.438 119.800 -0.101 0.000 2.096 153 Q HA -0.222 4.296 4.340 0.296 0.000 0.204 153 Q C 1.955 177.944 176.000 -0.018 0.000 0.982 153 Q CA 1.524 57.301 55.803 -0.042 0.000 0.850 153 Q CB -0.182 28.544 28.738 -0.020 0.000 0.901 153 Q HN 0.508 nan 8.270 nan 0.000 0.422 154 N N -0.039 118.656 118.700 -0.009 0.000 2.205 154 N HA -0.140 4.777 4.740 0.296 0.000 0.186 154 N C 1.781 177.310 175.510 0.031 0.000 1.015 154 N CA 1.685 54.746 53.050 0.019 0.000 0.862 154 N CB -0.179 38.331 38.487 0.039 0.000 0.986 154 N HN 0.311 nan 8.380 nan 0.000 0.429 155 V N -2.817 117.117 119.914 0.033 0.000 3.471 155 V HA 0.460 4.758 4.120 0.296 0.000 0.258 155 V C 0.819 176.937 176.094 0.039 0.000 1.192 155 V CA 0.083 62.416 62.300 0.055 0.000 1.116 155 V CB -0.537 31.349 31.823 0.105 0.000 0.792 155 V HN 0.118 nan 8.190 nan 0.000 0.459 156 A N 0.842 123.670 122.820 0.013 0.000 2.279 156 A HA 0.498 4.996 4.320 0.296 0.000 0.306 156 A C 0.957 178.547 177.584 0.011 0.000 1.300 156 A CA -0.415 51.628 52.037 0.010 0.000 0.925 156 A CB 0.280 19.270 19.000 -0.017 0.000 1.152 156 A HN 0.467 nan 8.150 nan 0.000 0.544 157 K N 1.021 121.433 120.400 0.020 0.000 2.432 157 K HA 0.033 4.531 4.320 0.296 0.000 0.196 157 K C -0.102 176.508 176.600 0.017 0.000 1.038 157 K CA 0.601 56.899 56.287 0.019 0.000 0.986 157 K CB 0.207 32.720 32.500 0.022 0.000 0.782 157 K HN 0.773 nan 8.250 nan 0.000 0.485 158 D N -1.227 119.184 120.400 0.018 0.000 2.677 158 D HA 0.120 4.938 4.640 0.296 0.000 0.298 158 D C -1.015 175.295 176.300 0.017 0.000 1.250 158 D CA -0.759 53.255 54.000 0.022 0.000 0.888 158 D CB 1.666 42.485 40.800 0.031 0.000 1.397 158 D HN -0.336 nan 8.370 nan 0.000 0.461 159 V N 0.608 120.540 119.914 0.029 0.000 2.644 159 V HA 0.424 4.722 4.120 0.296 0.000 0.305 159 V C 0.524 176.600 176.094 -0.030 0.000 1.053 159 V CA 0.679 62.973 62.300 -0.010 0.000 1.186 159 V CB 0.000 31.848 31.823 0.042 0.000 0.895 159 V HN 0.629 nan 8.190 nan 0.000 0.490 160 A N 5.115 127.848 122.820 -0.145 0.000 2.515 160 A HA 0.774 5.272 4.320 0.296 0.000 0.298 160 A C -0.819 176.640 177.584 -0.208 0.000 1.059 160 A CA -0.686 51.278 52.037 -0.121 0.000 0.698 160 A CB 0.966 19.946 19.000 -0.032 0.000 1.289 160 A HN 0.585 nan 8.150 nan 0.000 0.404 161 F N 0.992 120.875 119.950 -0.110 0.000 2.518 161 F HA 0.358 4.966 4.527 0.135 0.000 0.359 161 F C 0.517 176.195 175.800 -0.203 0.000 1.118 161 F CA 0.521 58.421 58.000 -0.167 0.000 1.287 161 F CB 0.618 39.586 39.000 -0.053 0.000 1.132 161 F HN 0.347 nan 8.300 nan 0.000 0.587 162 L N 1.574 122.780 121.223 -0.028 0.000 2.322 162 L HA 0.480 4.998 4.340 0.296 0.000 0.269 162 L C 0.722 177.503 176.870 -0.147 0.000 1.012 162 L CA -0.938 53.777 54.840 -0.208 0.000 0.815 162 L CB 1.648 43.389 42.059 -0.530 0.000 1.295 162 L HN 0.684 nan 8.230 nan 0.000 0.438 163 G N 2.432 111.144 108.800 -0.147 0.000 3.541 163 G HA2 0.482 4.620 3.960 0.296 0.000 0.253 163 G HA3 0.482 4.620 3.960 0.296 0.000 0.253 163 G C -0.260 174.587 174.900 -0.088 0.000 1.017 163 G CA 0.063 45.098 45.100 -0.107 0.000 1.832 163 G HN 0.312 nan 8.290 nan 0.000 0.649 164 I N 0.679 121.196 120.570 -0.088 0.000 2.686 164 I HA 0.572 4.920 4.170 0.296 0.000 0.295 164 I C -0.191 175.998 176.117 0.120 0.000 1.114 164 I CA -0.762 60.541 61.300 0.005 0.000 1.038 164 I CB 2.918 40.864 38.000 -0.089 0.000 1.238 164 I HN 0.233 nan 8.210 nan 0.000 0.420 165 T N -0.097 114.580 114.554 0.205 0.000 2.853 165 T HA 0.352 4.880 4.350 0.296 0.000 0.311 165 T C -1.124 173.638 174.700 0.104 0.000 1.307 165 T CA -0.719 61.506 62.100 0.208 0.000 1.019 165 T CB 2.060 70.967 68.868 0.065 0.000 1.264 165 T HN 0.679 nan 8.240 nan 0.000 0.497 166 D N 0.582 120.927 120.400 -0.091 0.000 2.772 166 D HA 0.142 4.960 4.640 0.296 0.000 0.272 166 D C 1.048 177.232 176.300 -0.194 0.000 1.314 166 D CA -0.333 53.418 54.000 -0.415 0.000 0.835 166 D CB 0.842 40.954 40.800 -1.146 0.000 1.080 166 D HN 0.446 nan 8.370 nan 0.000 0.482 167 Q N 1.154 120.904 119.800 -0.084 0.000 2.170 167 Q HA -0.110 4.408 4.340 0.296 0.000 0.203 167 Q C 2.077 178.043 176.000 -0.058 0.000 0.976 167 Q CA 1.492 57.264 55.803 -0.051 0.000 0.858 167 Q CB -0.092 28.631 28.738 -0.025 0.000 0.907 167 Q HN 0.390 nan 8.270 nan 0.000 0.433 168 R N -1.221 119.241 120.500 -0.064 0.000 2.061 168 R HA 0.003 4.521 4.340 0.296 0.000 0.230 168 R C -0.168 176.094 176.300 -0.063 0.000 1.140 168 R CA 1.557 57.625 56.100 -0.052 0.000 0.940 168 R CB 0.123 30.398 30.300 -0.042 0.000 0.839 168 R HN 0.133 nan 8.270 nan 0.000 0.429 169 T N 0.858 115.357 114.554 -0.093 0.000 2.937 169 T HA 0.104 4.631 4.350 0.296 0.000 0.297 169 T C -1.551 173.059 174.700 -0.151 0.000 0.991 169 T CA -0.661 61.383 62.100 -0.094 0.000 0.990 169 T CB 1.932 70.756 68.868 -0.073 0.000 0.991 169 T HN 0.142 nan 8.240 nan 0.000 0.440 170 E N 2.932 123.055 120.200 -0.128 0.000 2.529 170 E HA -0.002 4.526 4.350 0.296 0.000 0.259 170 E C 0.956 177.442 176.600 -0.190 0.000 0.966 170 E CA 0.902 57.206 56.400 -0.160 0.000 0.937 170 E CB -0.055 29.591 29.700 -0.090 0.000 0.923 170 E HN 0.746 nan 8.360 nan 0.000 0.468 171 N N 1.811 120.326 118.700 -0.308 0.000 2.878 171 N HA -0.181 4.737 4.740 0.296 0.000 0.247 171 N C -1.252 174.137 175.510 -0.200 0.000 1.021 171 N CA 0.540 53.462 53.050 -0.213 0.000 0.873 171 N CB -0.455 38.009 38.487 -0.039 0.000 1.128 171 N HN 0.211 nan 8.380 nan 0.000 0.571 172 V N 2.527 122.225 119.914 -0.360 0.000 2.304 172 V HA 0.426 4.724 4.120 0.296 0.000 0.278 172 V C -0.273 175.659 176.094 -0.271 0.000 1.018 172 V CA -0.368 61.842 62.300 -0.151 0.000 0.814 172 V CB 0.483 32.255 31.823 -0.085 0.000 1.021 172 V HN 0.104 nan 8.190 nan 0.000 0.440 173 F N 3.181 123.219 119.950 0.146 0.000 2.404 173 F HA 0.549 5.241 4.527 0.275 0.000 0.345 173 F C 0.830 176.702 175.800 0.119 0.000 1.110 173 F CA -0.233 57.867 58.000 0.168 0.000 1.130 173 F CB 1.063 40.241 39.000 0.298 0.000 1.129 173 F HN 0.443 nan 8.300 nan 0.000 0.500 174 E N 1.102 121.430 120.200 0.213 0.000 2.343 174 E HA 0.275 4.803 4.350 0.296 0.000 0.270 174 E C -1.263 175.401 176.600 0.107 0.000 0.895 174 E CA -1.206 55.271 56.400 0.129 0.000 0.767 174 E CB 1.798 31.534 29.700 0.060 0.000 1.248 174 E HN 0.541 nan 8.360 nan 0.000 0.440 175 D N 0.658 121.101 120.400 0.072 0.000 2.414 175 D HA 0.011 4.829 4.640 0.296 0.000 0.251 175 D C 0.994 177.302 176.300 0.013 0.000 1.252 175 D CA -0.366 53.655 54.000 0.035 0.000 0.999 175 D CB 0.612 41.428 40.800 0.027 0.000 1.093 175 D HN 0.391 nan 8.370 nan 0.000 0.515 176 L N -0.964 120.252 121.223 -0.012 0.000 2.549 176 L HA -0.044 4.474 4.340 0.296 0.000 0.229 176 L C 1.808 178.668 176.870 -0.016 0.000 1.158 176 L CA 1.339 56.166 54.840 -0.023 0.000 0.842 176 L CB -0.855 41.177 42.059 -0.044 0.000 0.952 176 L HN 0.634 nan 8.230 nan 0.000 0.452 177 T N -4.141 110.408 114.554 -0.008 0.000 3.163 177 T HA 0.291 4.819 4.350 0.296 0.000 0.252 177 T C 1.324 176.025 174.700 0.002 0.000 1.056 177 T CA 0.333 62.430 62.100 -0.005 0.000 0.947 177 T CB 0.576 69.441 68.868 -0.005 0.000 1.016 177 T HN 0.410 nan 8.240 nan 0.000 0.554 178 G N 1.440 110.243 108.800 0.007 0.000 2.136 178 G HA2 -0.246 3.891 3.960 0.296 0.000 0.242 178 G HA3 -0.246 3.891 3.960 0.296 0.000 0.242 178 G C -0.156 174.756 174.900 0.020 0.000 0.989 178 G CA -0.167 44.940 45.100 0.011 0.000 0.682 178 G HN 0.703 nan 8.290 nan 0.000 0.522 179 N N 0.256 118.973 118.700 0.028 0.000 2.422 179 N HA 0.401 5.319 4.740 0.296 0.000 0.266 179 N C 0.508 176.053 175.510 0.059 0.000 1.007 179 N CA -0.663 52.410 53.050 0.037 0.000 0.941 179 N CB 0.603 39.110 38.487 0.033 0.000 1.115 179 N HN 0.425 nan 8.380 nan 0.000 0.492 180 R N 2.430 122.968 120.500 0.064 0.000 2.502 180 R HA 0.071 4.589 4.340 0.296 0.000 0.292 180 R C 0.196 176.563 176.300 0.113 0.000 0.998 180 R CA -0.281 55.875 56.100 0.092 0.000 1.056 180 R CB 0.191 30.539 30.300 0.080 0.000 0.939 180 R HN 0.429 nan 8.270 nan 0.000 0.411 181 V N 2.460 122.468 119.914 0.158 0.000 3.003 181 V HA 0.278 4.575 4.120 0.296 0.000 0.305 181 V C 0.976 177.165 176.094 0.158 0.000 1.078 181 V CA -0.274 62.127 62.300 0.168 0.000 1.083 181 V CB 1.708 33.661 31.823 0.218 0.000 1.039 181 V HN 0.977 nan 8.190 nan 0.000 0.481 182 R N 2.110 122.700 120.500 0.150 0.000 2.049 182 R HA 0.207 4.724 4.340 0.296 0.000 0.202 182 R C 0.521 176.890 176.300 0.115 0.000 1.306 182 R CA -0.273 55.901 56.100 0.123 0.000 1.107 182 R CB -0.202 30.163 30.300 0.109 0.000 0.996 182 R HN 0.788 nan 8.270 nan 0.000 0.469 183 Y N 3.037 123.346 120.300 0.016 0.000 2.620 183 Y HA 0.106 4.834 4.550 0.296 0.000 0.330 183 Y C -0.752 175.060 175.900 -0.148 0.000 1.186 183 Y CA 0.737 58.803 58.100 -0.056 0.000 1.467 183 Y CB 0.658 39.100 38.460 -0.030 0.000 1.262 183 Y HN 0.307 nan 8.280 nan 0.000 0.550 184 T N 2.400 116.281 114.554 -1.121 0.000 2.896 184 T HA 0.341 4.868 4.350 0.296 0.000 0.297 184 T C -0.915 172.544 174.700 -2.067 0.000 1.108 184 T CA -1.135 59.969 62.100 -1.660 0.000 1.004 184 T CB 1.671 69.955 68.868 -0.973 0.000 1.159 184 T HN 0.601 nan 8.240 nan 0.000 0.499 185 N N 0.440 117.528 118.700 -2.687 0.000 2.646 185 N HA 0.255 5.173 4.740 0.296 0.000 0.296 185 N C -1.507 173.271 175.510 -1.220 0.000 1.886 185 N CA -0.738 51.313 53.050 -1.665 0.000 0.855 185 N CB 0.136 37.814 38.487 -1.349 0.000 1.336 185 N HN 0.730 nan 8.380 nan 0.000 0.496 186 W N 1.287 122.156 121.300 -0.719 0.000 2.223 186 W HA 0.141 4.966 4.660 0.276 0.000 0.334 186 W C 1.419 177.810 176.519 -0.213 0.000 1.334 186 W CA -0.319 56.826 57.345 -0.333 0.000 1.246 186 W CB 0.335 29.648 29.460 -0.245 0.000 1.184 186 W HN 0.200 nan 8.180 nan 0.000 0.563 187 N N 1.723 120.535 118.700 0.187 0.000 2.453 187 N HA -0.073 4.845 4.740 0.296 0.000 0.253 187 N C 0.003 175.556 175.510 0.071 0.000 1.252 187 N CA -0.577 52.527 53.050 0.090 0.000 0.917 187 N CB 0.547 39.097 38.487 0.104 0.000 1.117 187 N HN 0.409 nan 8.380 nan 0.000 0.442 188 E N 1.054 121.271 120.200 0.027 0.000 2.465 188 E HA 0.077 4.605 4.350 0.296 0.000 0.260 188 E C 0.770 177.372 176.600 0.004 0.000 0.980 188 E CA 1.415 57.820 56.400 0.008 0.000 0.927 188 E CB -0.186 29.513 29.700 -0.001 0.000 0.934 188 E HN 0.736 nan 8.360 nan 0.000 0.459 189 G N 3.563 112.352 108.800 -0.018 0.000 2.195 189 G HA2 -0.206 3.932 3.960 0.296 0.000 0.246 189 G HA3 -0.206 3.932 3.960 0.296 0.000 0.246 189 G C -0.142 174.719 174.900 -0.066 0.000 0.984 189 G CA 0.252 45.331 45.100 -0.035 0.000 0.633 189 G HN 0.517 nan 8.290 nan 0.000 0.525 190 E N 0.955 121.110 120.200 -0.075 0.000 2.235 190 E HA 0.545 5.073 4.350 0.296 0.000 0.265 190 E C -2.576 173.705 176.600 -0.531 0.000 0.940 190 E CA -1.911 54.380 56.400 -0.182 0.000 0.819 190 E CB 2.164 31.888 29.700 0.040 0.000 1.206 190 E HN 0.233 nan 8.360 nan 0.000 0.409 191 P HA 0.176 nan 4.420 nan 0.000 0.285 191 P C -0.126 176.981 177.300 -0.321 0.000 1.259 191 P CA -0.311 62.335 63.100 -0.757 0.000 0.794 191 P CB 0.727 31.742 31.700 -1.141 0.000 0.940 192 N N 1.362 119.968 118.700 -0.157 0.000 2.171 192 N HA -0.042 4.875 4.740 0.296 0.000 0.212 192 N C 0.328 175.817 175.510 -0.035 0.000 1.184 192 N CA -0.416 52.584 53.050 -0.083 0.000 0.888 192 N CB -1.002 37.453 38.487 -0.055 0.000 1.038 192 N HN 0.235 nan 8.380 nan 0.000 0.517 193 N N 0.478 119.173 118.700 -0.009 0.000 2.699 193 N HA -0.185 4.733 4.740 0.296 0.000 0.256 193 N C -0.400 175.122 175.510 0.019 0.000 0.993 193 N CA 0.740 53.804 53.050 0.022 0.000 0.759 193 N CB -1.420 37.074 38.487 0.011 0.000 0.906 193 N HN 0.431 nan 8.380 nan 0.000 0.541 194 V N -1.370 118.558 119.914 0.024 0.000 2.999 194 V HA 0.601 4.899 4.120 0.296 0.000 0.307 194 V C 1.854 177.966 176.094 0.029 0.000 1.084 194 V CA 0.203 62.516 62.300 0.023 0.000 1.155 194 V CB 0.846 32.686 31.823 0.028 0.000 0.975 194 V HN 0.817 nan 8.190 nan 0.000 0.490 195 G N 4.111 112.923 108.800 0.021 0.000 2.634 195 G HA2 -0.359 3.779 3.960 0.296 0.000 0.309 195 G HA3 -0.359 3.779 3.960 0.296 0.000 0.309 195 G C 1.104 176.017 174.900 0.021 0.000 1.265 195 G CA 1.632 46.745 45.100 0.021 0.000 0.998 195 G HN 2.443 nan 8.290 nan 0.000 0.551 196 S N 0.775 116.490 115.700 0.025 0.000 2.595 196 S HA 0.430 5.078 4.470 0.296 0.000 0.235 196 S C 1.411 176.028 174.600 0.028 0.000 0.974 196 S CA 1.122 59.336 58.200 0.023 0.000 0.942 196 S CB -0.361 62.854 63.200 0.025 0.000 0.766 196 S HN 2.727 nan 8.310 nan 0.000 0.536 197 G N 0.134 108.955 108.800 0.035 0.000 2.627 197 G HA2 0.142 4.280 3.960 0.296 0.000 0.680 197 G HA3 0.142 4.280 3.960 0.296 0.000 0.680 197 G C -1.479 173.461 174.900 0.067 0.000 1.341 197 G CA -1.073 44.051 45.100 0.041 0.000 0.835 197 G HN 0.267 nan 8.290 nan 0.000 0.643 198 E N 1.099 121.347 120.200 0.081 0.000 2.279 198 E HA 0.367 4.894 4.350 0.296 0.000 0.252 198 E C -0.266 176.424 176.600 0.150 0.000 0.894 198 E CA -0.931 55.542 56.400 0.123 0.000 0.785 198 E CB 1.213 30.987 29.700 0.123 0.000 1.237 198 E HN 0.345 nan 8.360 nan 0.000 0.418 199 N N 0.993 119.784 118.700 0.151 0.000 2.177 199 N HA 0.132 5.050 4.740 0.296 0.000 0.218 199 N C -0.539 175.097 175.510 0.209 0.000 1.182 199 N CA 0.052 53.193 53.050 0.151 0.000 0.882 199 N CB 0.567 39.092 38.487 0.063 0.000 1.052 199 N HN 0.277 nan 8.380 nan 0.000 0.519 200 c N -0.031 118.713 118.600 0.240 0.000 2.668 200 c HA 0.724 5.472 4.570 0.296 0.000 0.355 200 c C 0.090 174.344 174.090 0.274 0.000 1.277 200 c CA -0.572 55.903 56.329 0.243 0.000 1.787 200 c CB 2.140 44.802 42.510 0.252 0.000 2.233 200 c HN -0.048 nan 8.230 nan 0.000 0.495 201 V N 1.774 121.807 119.914 0.198 0.000 2.709 201 V HA 0.679 4.977 4.120 0.296 0.000 0.308 201 V C -0.438 175.587 176.094 -0.115 0.000 1.062 201 V CA -0.386 61.934 62.300 0.033 0.000 0.901 201 V CB 1.631 33.363 31.823 -0.151 0.000 1.003 201 V HN 0.805 nan 8.190 nan 0.000 0.425 202 V N 2.479 122.224 119.914 -0.282 0.000 2.960 202 V HA 0.779 5.077 4.120 0.296 0.000 0.315 202 V C -0.761 175.115 176.094 -0.363 0.000 1.087 202 V CA -1.112 60.920 62.300 -0.446 0.000 0.982 202 V CB 2.025 33.346 31.823 -0.835 0.000 1.039 202 V HN 0.742 nan 8.190 nan 0.000 0.437 203 L N 3.193 124.221 121.223 -0.325 0.000 2.257 203 L HA 0.564 5.082 4.340 0.296 0.000 0.290 203 L C -0.206 176.601 176.870 -0.105 0.000 1.044 203 L CA -0.038 54.691 54.840 -0.184 0.000 0.810 203 L CB 0.508 42.460 42.059 -0.179 0.000 1.193 203 L HN 0.725 nan 8.230 nan 0.000 0.425 204 L N 3.050 124.256 121.223 -0.028 0.000 2.475 204 L HA 0.195 4.713 4.340 0.296 0.000 0.250 204 L C 1.633 178.502 176.870 -0.002 0.000 1.224 204 L CA 0.120 54.951 54.840 -0.016 0.000 0.821 204 L CB 0.508 42.578 42.059 0.018 0.000 1.141 204 L HN 0.767 nan 8.230 nan 0.000 0.494 205 T N -3.015 111.541 114.554 0.003 0.000 3.163 205 T HA -0.075 4.453 4.350 0.296 0.000 0.260 205 T C 0.971 175.677 174.700 0.010 0.000 1.156 205 T CA 0.786 62.889 62.100 0.006 0.000 1.072 205 T CB -0.574 68.300 68.868 0.010 0.000 0.937 205 T HN 0.717 nan 8.240 nan 0.000 0.528 206 N N 0.606 119.315 118.700 0.015 0.000 2.230 206 N HA 0.280 5.198 4.740 0.296 0.000 0.202 206 N C 1.474 176.995 175.510 0.019 0.000 1.119 206 N CA 0.328 53.387 53.050 0.014 0.000 0.851 206 N CB -0.053 38.441 38.487 0.012 0.000 0.990 206 N HN 0.504 nan 8.380 nan 0.000 0.497 207 G N -0.125 108.694 108.800 0.033 0.000 2.253 207 G HA2 -0.286 3.852 3.960 0.296 0.000 0.251 207 G HA3 -0.286 3.852 3.960 0.296 0.000 0.251 207 G C 0.032 174.995 174.900 0.105 0.000 0.998 207 G CA 0.229 45.364 45.100 0.059 0.000 0.621 207 G HN 0.361 nan 8.290 nan 0.000 0.524 208 K N -0.184 120.255 120.400 0.066 0.000 2.138 208 K HA 0.442 4.940 4.320 0.296 0.000 0.251 208 K C 0.094 176.830 176.600 0.228 0.000 1.015 208 K CA -0.337 55.975 56.287 0.042 0.000 0.917 208 K CB 0.468 32.973 32.500 0.009 0.000 1.021 208 K HN 0.250 nan 8.250 nan 0.000 0.485 209 W N 0.356 121.570 121.300 -0.143 0.000 2.578 209 W HA 0.356 5.201 4.660 0.308 0.000 0.353 209 W C 0.356 176.921 176.519 0.076 0.000 1.088 209 W CA -0.827 56.418 57.345 -0.167 0.000 1.235 209 W CB 0.037 29.173 29.460 -0.539 0.000 1.362 209 W HN 0.488 nan 8.180 nan 0.000 0.592 210 N N 1.366 120.245 118.700 0.298 0.000 2.260 210 N HA 0.177 5.095 4.740 0.296 0.000 0.293 210 N C -1.553 174.123 175.510 0.277 0.000 1.058 210 N CA -0.506 52.714 53.050 0.283 0.000 0.824 210 N CB 1.386 39.934 38.487 0.101 0.000 1.551 210 N HN 0.345 nan 8.380 nan 0.000 0.475 211 D N 1.342 121.922 120.400 0.300 0.000 2.256 211 D HA 0.418 5.235 4.640 0.296 0.000 0.250 211 D C 0.198 176.588 176.300 0.150 0.000 1.093 211 D CA -0.355 53.799 54.000 0.256 0.000 0.882 211 D CB 1.200 42.140 40.800 0.234 0.000 1.185 211 D HN 0.292 nan 8.370 nan 0.000 0.437 212 V N -2.430 117.577 119.914 0.155 0.000 3.160 212 V HA 0.674 4.971 4.120 0.296 0.000 0.310 212 V C -3.030 173.203 176.094 0.232 0.000 1.181 212 V CA -2.748 59.651 62.300 0.165 0.000 1.047 212 V CB 1.636 33.523 31.823 0.107 0.000 1.068 212 V HN 0.285 nan 8.190 nan 0.000 0.441 213 P HA 0.298 nan 4.420 nan 0.000 0.271 213 P C 0.492 177.975 177.300 0.305 0.000 1.216 213 P CA -0.009 63.222 63.100 0.217 0.000 0.771 213 P CB 0.693 32.497 31.700 0.173 0.000 0.864 214 c N 1.352 120.086 118.600 0.224 0.000 2.437 214 c HA -0.093 4.654 4.570 0.296 0.000 0.283 214 c C 2.309 176.524 174.090 0.207 0.000 1.424 214 c CA 1.630 58.078 56.329 0.198 0.000 1.782 214 c CB -1.678 40.868 42.510 0.061 0.000 1.833 214 c HN 0.628 nan 8.230 nan 0.000 0.532 215 S N -0.538 115.269 115.700 0.179 0.000 2.558 215 S HA 0.029 4.676 4.470 0.296 0.000 0.217 215 S C -0.089 174.605 174.600 0.156 0.000 0.975 215 S CA 0.273 58.555 58.200 0.136 0.000 0.912 215 S CB -0.239 63.011 63.200 0.083 0.000 0.776 215 S HN 0.508 nan 8.310 nan 0.000 0.526 216 D N 2.205 122.744 120.400 0.233 0.000 2.329 216 D HA 0.483 5.301 4.640 0.296 0.000 0.246 216 D C -0.453 175.885 176.300 0.064 0.000 1.111 216 D CA 0.028 54.085 54.000 0.094 0.000 0.941 216 D CB 1.448 42.306 40.800 0.096 0.000 1.169 216 D HN 0.093 nan 8.370 nan 0.000 0.441 217 S N 0.590 116.122 115.700 -0.280 0.000 2.508 217 S HA 0.665 5.313 4.470 0.296 0.000 0.284 217 S C -0.689 173.446 174.600 -0.774 0.000 1.192 217 S CA -0.472 57.577 58.200 -0.251 0.000 1.070 217 S CB 0.354 63.467 63.200 -0.144 0.000 1.004 217 S HN 0.246 nan 8.310 nan 0.000 0.493 218 F N 0.319 120.199 119.950 -0.117 0.000 2.715 218 F HA 0.473 5.114 4.527 0.191 0.000 0.318 218 F C -0.120 175.640 175.800 -0.066 0.000 1.141 218 F CA -1.181 56.673 58.000 -0.244 0.000 0.950 218 F CB 0.757 39.356 39.000 -0.668 0.000 1.374 218 F HN 0.273 nan 8.300 nan 0.000 0.477 219 L N 1.432 122.744 121.223 0.148 0.000 2.474 219 L HA 0.452 4.970 4.340 0.296 0.000 0.259 219 L C -0.306 176.669 176.870 0.175 0.000 1.232 219 L CA -0.491 54.424 54.840 0.125 0.000 0.821 219 L CB 0.669 42.776 42.059 0.080 0.000 1.108 219 L HN 0.408 nan 8.230 nan 0.000 0.495 220 V N 1.612 121.623 119.914 0.162 0.000 2.709 220 V HA 0.503 4.801 4.120 0.296 0.000 0.308 220 V C -0.676 175.486 176.094 0.113 0.000 1.062 220 V CA -0.509 61.896 62.300 0.175 0.000 0.901 220 V CB 2.279 34.209 31.823 0.177 0.000 1.003 220 V HN 0.360 nan 8.190 nan 0.000 0.425 221 V N 6.115 126.080 119.914 0.085 0.000 2.417 221 V HA 0.464 4.761 4.120 0.296 0.000 0.291 221 V C 0.062 176.207 176.094 0.085 0.000 1.024 221 V CA -0.447 61.904 62.300 0.085 0.000 0.861 221 V CB 1.356 33.194 31.823 0.025 0.000 0.985 221 V HN 1.029 nan 8.190 nan 0.000 0.436 222 c N 4.024 122.692 118.600 0.112 0.000 2.365 222 c HA 0.625 5.373 4.570 0.296 0.000 0.349 222 c C 0.275 174.329 174.090 -0.060 0.000 1.191 222 c CA -0.558 55.748 56.329 -0.039 0.000 2.114 222 c CB 0.932 43.411 42.510 -0.052 0.000 2.367 222 c HN 0.969 nan 8.230 nan 0.000 0.530 223 E N 1.122 121.107 120.200 -0.358 0.000 2.222 223 E HA 0.675 5.203 4.350 0.296 0.000 0.267 223 E C -1.809 174.358 176.600 -0.721 0.000 0.884 223 E CA -0.294 55.909 56.400 -0.328 0.000 0.764 223 E CB 0.940 30.602 29.700 -0.063 0.000 1.169 223 E HN 0.559 nan 8.360 nan 0.000 0.413 224 F N 1.627 121.503 119.950 -0.122 0.000 2.576 224 F HA 0.464 5.171 4.527 0.300 0.000 0.313 224 F C 0.198 175.893 175.800 -0.176 0.000 1.078 224 F CA -0.531 57.447 58.000 -0.038 0.000 0.921 224 F CB 2.309 41.382 39.000 0.121 0.000 1.232 224 F HN 0.544 nan 8.300 nan 0.000 0.459 225 S N 0.000 115.733 115.700 0.055 0.000 2.498 225 S HA 0.000 4.648 4.470 0.296 0.000 0.327 225 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 225 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517