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 1kaf_1_D DATA FIRST_RESID 108 DATA SEQUENCE SDMEEDKDLM LKLLDKNGFV LKKVEIYRSN YLAILEKRTN GIRNFEINNN DATA SEQUENCE GNMRIFGYKM MEHHIQKFTD IGMSCKIAKN GNVYLDIKRS AENIEAVITV DATA SEQUENCE ASEL 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 108 S HA 0.000 nan 4.470 nan 0.000 0.327 108 S C 0.000 174.586 174.600 -0.024 0.000 1.055 108 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 108 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 109 D N 2.128 122.515 120.400 -0.023 0.000 2.103 109 D HA -0.006 4.634 4.640 0.000 0.000 0.199 109 D C 1.677 177.954 176.300 -0.039 0.000 0.978 109 D CA 1.634 55.619 54.000 -0.025 0.000 0.829 109 D CB -0.145 40.644 40.800 -0.019 0.000 0.981 109 D HN 0.551 nan 8.370 nan 0.000 0.464 110 M N 0.148 119.723 119.600 -0.043 0.000 2.117 110 M HA -0.185 4.295 4.480 0.000 0.000 0.262 110 M C 1.866 178.106 176.300 -0.100 0.000 1.065 110 M CA 1.525 56.786 55.300 -0.065 0.000 1.114 110 M CB 0.052 32.619 32.600 -0.055 0.000 1.361 110 M HN -0.160 nan 8.290 nan 0.000 0.408 111 E N 0.726 120.877 120.200 -0.081 0.000 2.110 111 E HA -0.203 4.147 4.350 0.000 0.000 0.193 111 E C 1.571 178.116 176.600 -0.091 0.000 0.988 111 E CA 1.851 58.194 56.400 -0.094 0.000 0.804 111 E CB -0.113 29.555 29.700 -0.052 0.000 0.745 111 E HN 0.630 nan 8.360 nan 0.000 0.458 112 E N -0.115 120.047 120.200 -0.063 0.000 2.106 112 E HA -0.146 4.204 4.350 0.000 0.000 0.192 112 E C 1.553 178.115 176.600 -0.062 0.000 0.984 112 E CA 1.131 57.501 56.400 -0.050 0.000 0.806 112 E CB -0.029 29.651 29.700 -0.033 0.000 0.750 112 E HN 0.287 nan 8.360 nan 0.000 0.458 113 D N 0.698 121.054 120.400 -0.075 0.000 2.144 113 D HA -0.103 4.537 4.640 0.000 0.000 0.200 113 D C 1.632 177.859 176.300 -0.121 0.000 0.978 113 D CA 0.969 54.923 54.000 -0.077 0.000 0.833 113 D CB 0.005 40.765 40.800 -0.067 0.000 0.961 113 D HN 0.086 nan 8.370 nan 0.000 0.470 114 K N 0.434 120.708 120.400 -0.210 0.000 2.057 114 K HA -0.112 4.208 4.320 0.000 0.000 0.207 114 K C 1.553 178.043 176.600 -0.182 0.000 1.049 114 K CA 1.046 57.107 56.287 -0.377 0.000 0.931 114 K CB 0.064 32.127 32.500 -0.728 0.000 0.714 114 K HN 0.020 nan 8.250 nan 0.000 0.440 115 D N 0.912 121.249 120.400 -0.105 0.000 2.144 115 D HA -0.142 4.498 4.640 0.000 0.000 0.199 115 D C 1.767 178.057 176.300 -0.017 0.000 0.984 115 D CA 0.699 54.682 54.000 -0.029 0.000 0.834 115 D CB -0.132 40.656 40.800 -0.021 0.000 0.955 115 D HN 0.011 nan 8.370 nan 0.000 0.465 116 L N 0.264 121.468 121.223 -0.032 0.000 2.056 116 L HA -0.045 4.295 4.340 0.000 0.000 0.207 116 L C 2.182 179.040 176.870 -0.020 0.000 1.078 116 L CA 1.465 56.293 54.840 -0.021 0.000 0.749 116 L CB -0.522 41.523 42.059 -0.023 0.000 0.901 116 L HN 0.003 nan 8.230 nan 0.000 0.433 117 M N -1.536 118.047 119.600 -0.028 0.000 2.080 117 M HA -0.230 4.250 4.480 0.000 0.000 0.260 117 M C 2.146 178.433 176.300 -0.021 0.000 1.068 117 M CA 1.993 57.275 55.300 -0.030 0.000 1.109 117 M CB -0.219 32.376 32.600 -0.007 0.000 1.342 117 M HN 0.395 nan 8.290 nan 0.000 0.405 118 L N 0.834 122.075 121.223 0.030 0.000 2.046 118 L HA -0.224 4.116 4.340 0.000 0.000 0.208 118 L C 2.381 179.262 176.870 0.019 0.000 1.077 118 L CA 2.019 56.888 54.840 0.049 0.000 0.747 118 L CB -0.797 41.319 42.059 0.095 0.000 0.896 118 L HN 0.353 nan 8.230 nan 0.000 0.432 119 K N -0.710 119.696 120.400 0.011 0.000 2.026 119 K HA -0.169 4.151 4.320 0.000 0.000 0.208 119 K C 2.068 178.670 176.600 0.003 0.000 1.048 119 K CA 1.771 58.062 56.287 0.007 0.000 0.929 119 K CB -0.233 32.269 32.500 0.004 0.000 0.713 119 K HN 0.395 nan 8.250 nan 0.000 0.439 120 L N 0.993 122.212 121.223 -0.008 0.000 2.141 120 L HA -0.140 4.200 4.340 0.000 0.000 0.209 120 L C 2.412 179.286 176.870 0.006 0.000 1.094 120 L CA 0.694 55.531 54.840 -0.005 0.000 0.763 120 L CB -0.332 41.717 42.059 -0.017 0.000 0.908 120 L HN 0.218 nan 8.230 nan 0.000 0.437 121 L N -0.193 121.012 121.223 -0.030 0.000 2.056 121 L HA -0.236 4.104 4.340 0.000 0.000 0.207 121 L C 2.245 179.168 176.870 0.089 0.000 1.078 121 L CA 1.518 56.365 54.840 0.011 0.000 0.749 121 L CB -0.505 41.487 42.059 -0.112 0.000 0.901 121 L HN 0.303 nan 8.230 nan 0.000 0.433 122 D N 0.311 120.735 120.400 0.040 0.000 2.117 122 D HA -0.254 4.386 4.640 0.000 0.000 0.197 122 D C 2.213 178.521 176.300 0.014 0.000 0.987 122 D CA 1.289 55.307 54.000 0.030 0.000 0.829 122 D CB 0.067 40.879 40.800 0.020 0.000 0.961 122 D HN 0.053 nan 8.370 nan 0.000 0.460 123 K N -0.325 120.083 120.400 0.013 0.000 2.147 123 K HA -0.090 4.230 4.320 0.000 0.000 0.205 123 K C 0.976 177.568 176.600 -0.013 0.000 1.049 123 K CA 1.074 57.362 56.287 0.001 0.000 0.936 123 K CB 0.045 32.549 32.500 0.006 0.000 0.722 123 K HN 0.124 nan 8.250 nan 0.000 0.446 124 N N -0.260 118.439 118.700 -0.000 0.000 2.268 124 N HA 0.040 4.780 4.740 0.000 0.000 0.204 124 N C 0.368 175.730 175.510 -0.247 0.000 1.124 124 N CA 0.857 53.868 53.050 -0.065 0.000 0.838 124 N CB 1.188 39.704 38.487 0.048 0.000 0.994 124 N HN 0.459 nan 8.380 nan 0.000 0.489 125 G N 0.895 109.599 108.800 -0.161 0.000 2.162 125 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 125 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 125 G C -0.017 174.746 174.900 -0.229 0.000 0.976 125 G CA -0.367 44.612 45.100 -0.201 0.000 0.655 125 G HN 0.371 nan 8.290 nan 0.000 0.533 126 F N 1.627 121.566 119.950 -0.018 0.000 2.652 126 F HA 0.411 4.939 4.527 0.000 0.000 0.352 126 F C 1.275 177.078 175.800 0.005 0.000 1.259 126 F CA -0.634 57.367 58.000 0.001 0.000 1.249 126 F CB 0.553 39.522 39.000 -0.052 0.000 1.628 126 F HN -0.026 nan 8.300 nan 0.000 0.654 127 V N 4.253 124.244 119.914 0.129 0.000 2.694 127 V HA -0.079 4.041 4.120 0.000 0.000 0.306 127 V C 0.501 176.662 176.094 0.112 0.000 1.054 127 V CA 0.006 62.359 62.300 0.089 0.000 1.161 127 V CB 0.393 32.246 31.823 0.050 0.000 0.916 127 V HN 0.410 nan 8.190 nan 0.000 0.490 128 L N 4.595 125.867 121.223 0.082 0.000 2.331 128 L HA 0.444 4.785 4.340 0.000 0.000 0.275 128 L C 1.231 178.129 176.870 0.047 0.000 1.022 128 L CA -0.539 54.345 54.840 0.073 0.000 0.812 128 L CB 1.467 43.560 42.059 0.057 0.000 1.257 128 L HN 0.647 nan 8.230 nan 0.000 0.435 129 K N 2.206 122.633 120.400 0.044 0.000 2.116 129 K HA -0.001 4.320 4.320 0.000 0.000 0.203 129 K C 0.022 176.630 176.600 0.012 0.000 1.052 129 K CA 1.041 57.345 56.287 0.028 0.000 0.952 129 K CB 0.427 32.945 32.500 0.029 0.000 0.729 129 K HN 0.710 nan 8.250 nan 0.000 0.446 130 K N -2.413 117.991 120.400 0.006 0.000 2.999 130 K HA 0.181 4.501 4.320 0.000 0.000 0.295 130 K C -1.697 174.873 176.600 -0.049 0.000 1.082 130 K CA -1.067 55.207 56.287 -0.022 0.000 0.816 130 K CB 1.057 33.539 32.500 -0.029 0.000 1.492 130 K HN -0.195 nan 8.250 nan 0.000 0.362 131 V N 1.200 121.051 119.914 -0.105 0.000 2.448 131 V HA 0.366 4.486 4.120 0.000 0.000 0.295 131 V C -0.843 175.103 176.094 -0.247 0.000 1.025 131 V CA -0.566 61.604 62.300 -0.216 0.000 0.859 131 V CB 1.485 33.120 31.823 -0.313 0.000 0.988 131 V HN 0.675 nan 8.190 nan 0.000 0.431 132 E N 5.080 125.128 120.200 -0.253 0.000 2.151 132 E HA 0.559 4.910 4.350 0.000 0.000 0.275 132 E C -1.137 175.238 176.600 -0.374 0.000 0.936 132 E CA -0.479 55.752 56.400 -0.281 0.000 0.777 132 E CB 2.412 32.043 29.700 -0.115 0.000 1.108 132 E HN 0.535 nan 8.360 nan 0.000 0.401 133 I N 3.833 124.134 120.570 -0.447 0.000 2.355 133 I HA 0.297 4.467 4.170 0.000 0.000 0.288 133 I C -0.750 175.140 176.117 -0.379 0.000 0.999 133 I CA -0.628 60.505 61.300 -0.279 0.000 1.163 133 I CB 0.375 38.304 38.000 -0.118 0.000 1.316 133 I HN 0.445 nan 8.210 nan 0.000 0.454 134 Y N 4.307 124.617 120.300 0.017 0.000 2.596 134 Y HA 0.454 5.005 4.550 0.001 0.000 0.326 134 Y C 1.423 177.342 175.900 0.031 0.000 1.167 134 Y CA -0.963 57.146 58.100 0.015 0.000 1.246 134 Y CB 0.804 39.266 38.460 0.003 0.000 1.347 134 Y HN 0.314 nan 8.280 nan 0.000 0.515 135 R N 0.020 120.636 120.500 0.194 0.000 2.120 135 R HA -0.098 4.242 4.340 0.000 0.000 0.234 135 R C 1.321 177.681 176.300 0.100 0.000 1.123 135 R CA 1.659 57.826 56.100 0.112 0.000 0.975 135 R CB -0.685 29.664 30.300 0.082 0.000 0.866 135 R HN 0.700 nan 8.270 nan 0.000 0.446 136 S N -1.688 114.080 115.700 0.113 0.000 2.603 136 S HA 0.188 4.658 4.470 0.000 0.000 0.232 136 S C 0.316 174.971 174.600 0.092 0.000 1.016 136 S CA -0.668 57.578 58.200 0.076 0.000 0.976 136 S CB 0.366 63.587 63.200 0.034 0.000 0.921 136 S HN 0.212 nan 8.310 nan 0.000 0.516 137 N N -0.362 118.433 118.700 0.158 0.000 2.308 137 N HA 0.372 5.112 4.740 0.000 0.000 0.283 137 N C -2.438 173.243 175.510 0.285 0.000 1.105 137 N CA -0.519 52.637 53.050 0.176 0.000 0.840 137 N CB 1.956 40.502 38.487 0.099 0.000 1.633 137 N HN 0.282 nan 8.380 nan 0.000 0.476 138 Y N 3.766 124.129 120.300 0.105 0.000 2.326 138 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 138 Y C -1.623 174.336 175.900 0.098 0.000 0.962 138 Y CA -0.674 57.480 58.100 0.090 0.000 1.167 138 Y CB 0.685 39.177 38.460 0.054 0.000 1.148 138 Y HN 0.364 nan 8.280 nan 0.000 0.463 139 L N 6.339 127.540 121.223 -0.038 0.000 2.325 139 L HA 0.703 5.043 4.340 0.000 0.000 0.281 139 L C -0.286 176.537 176.870 -0.078 0.000 1.004 139 L CA -0.706 54.147 54.840 0.021 0.000 0.823 139 L CB 1.826 43.937 42.059 0.086 0.000 1.236 139 L HN 0.762 nan 8.230 nan 0.000 0.415 140 A N 5.313 128.167 122.820 0.057 0.000 2.341 140 A HA 0.676 4.996 4.320 0.000 0.000 0.326 140 A C -0.130 177.526 177.584 0.120 0.000 1.402 140 A CA -0.306 51.772 52.037 0.067 0.000 0.957 140 A CB -0.390 18.702 19.000 0.153 0.000 1.151 140 A HN 0.666 nan 8.150 nan 0.000 0.533 141 I N 3.734 124.348 120.570 0.073 0.000 2.337 141 I HA 0.137 4.307 4.170 0.000 0.000 0.291 141 I C -0.020 176.158 176.117 0.101 0.000 1.046 141 I CA -0.208 61.145 61.300 0.088 0.000 1.324 141 I CB 0.974 39.010 38.000 0.060 0.000 1.409 141 I HN 0.505 nan 8.210 nan 0.000 0.494 142 L N 5.703 127.003 121.223 0.129 0.000 2.456 142 L HA 0.020 4.360 4.340 0.000 0.000 0.272 142 L C 1.575 178.505 176.870 0.101 0.000 1.189 142 L CA 0.080 55.010 54.840 0.150 0.000 0.846 142 L CB 0.533 42.708 42.059 0.193 0.000 1.111 142 L HN 0.624 nan 8.230 nan 0.000 0.475 143 E N 2.331 122.589 120.200 0.097 0.000 2.110 143 E HA -0.093 4.257 4.350 0.000 0.000 0.193 143 E C -0.163 176.472 176.600 0.059 0.000 0.988 143 E CA 1.576 58.015 56.400 0.064 0.000 0.804 143 E CB 0.362 30.096 29.700 0.056 0.000 0.745 143 E HN 0.254 nan 8.360 nan 0.000 0.458 144 K N 0.953 121.400 120.400 0.078 0.000 2.397 144 K HA 0.337 4.657 4.320 0.000 0.000 0.253 144 K C -0.822 175.827 176.600 0.082 0.000 0.932 144 K CA -0.669 55.657 56.287 0.066 0.000 0.795 144 K CB 1.660 34.196 32.500 0.060 0.000 1.159 144 K HN 0.022 nan 8.250 nan 0.000 0.424 145 R N 1.102 121.633 120.500 0.052 0.000 2.484 145 R HA 0.110 4.450 4.340 0.000 0.000 0.293 145 R C -0.228 176.115 176.300 0.071 0.000 1.023 145 R CA 0.563 56.688 56.100 0.041 0.000 1.037 145 R CB 0.123 30.429 30.300 0.009 0.000 0.951 145 R HN 0.382 nan 8.270 nan 0.000 0.418 146 T N 3.987 118.600 114.554 0.099 0.000 2.833 146 T HA 0.162 4.512 4.350 0.000 0.000 0.297 146 T C -0.086 174.679 174.700 0.108 0.000 1.015 146 T CA -0.854 61.328 62.100 0.137 0.000 0.963 146 T CB 0.776 69.804 68.868 0.267 0.000 0.955 146 T HN 0.625 nan 8.240 nan 0.000 0.449 147 N N 2.210 120.964 118.700 0.091 0.000 2.721 147 N HA -0.249 4.491 4.740 0.000 0.000 0.249 147 N C 1.215 176.764 175.510 0.065 0.000 1.072 147 N CA 1.526 54.633 53.050 0.095 0.000 0.710 147 N CB -1.218 37.279 38.487 0.017 0.000 0.993 147 N HN 1.303 nan 8.380 nan 0.000 0.547 148 G N -0.951 107.868 108.800 0.031 0.000 2.234 148 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 148 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 148 G C 0.240 175.075 174.900 -0.109 0.000 0.987 148 G CA 0.378 45.465 45.100 -0.022 0.000 0.625 148 G HN 0.502 nan 8.290 nan 0.000 0.532 149 I N 0.931 121.435 120.570 -0.111 0.000 2.533 149 I HA 0.265 4.435 4.170 0.000 0.000 0.284 149 I C 1.688 177.692 176.117 -0.188 0.000 1.109 149 I CA -0.156 61.004 61.300 -0.233 0.000 1.412 149 I CB 0.925 38.756 38.000 -0.281 0.000 1.396 149 I HN 0.125 nan 8.210 nan 0.000 0.543 150 R N 3.756 124.097 120.500 -0.266 0.000 2.084 150 R HA 0.218 4.558 4.340 0.000 0.000 0.209 150 R C -0.057 176.206 176.300 -0.061 0.000 1.173 150 R CA 0.355 56.360 56.100 -0.159 0.000 1.053 150 R CB 0.192 30.341 30.300 -0.251 0.000 0.948 150 R HN 0.623 nan 8.270 nan 0.000 0.460 151 N N -0.281 118.375 118.700 -0.073 0.000 2.455 151 N HA 0.300 5.040 4.740 0.000 0.000 0.278 151 N C -1.386 174.022 175.510 -0.170 0.000 1.291 151 N CA -0.489 52.567 53.050 0.011 0.000 0.780 151 N CB 1.422 39.988 38.487 0.132 0.000 1.520 151 N HN -0.126 nan 8.380 nan 0.000 0.486 152 F N 0.589 120.531 119.950 -0.013 0.000 2.482 152 F HA 0.418 4.946 4.527 0.001 0.000 0.331 152 F C 0.372 176.201 175.800 0.049 0.000 1.115 152 F CA -0.401 57.582 58.000 -0.029 0.000 0.955 152 F CB 1.641 40.595 39.000 -0.076 0.000 1.136 152 F HN 0.221 nan 8.300 nan 0.000 0.452 153 E N 3.418 123.736 120.200 0.197 0.000 2.343 153 E HA 0.631 4.981 4.350 0.000 0.000 0.270 153 E C -1.280 175.418 176.600 0.164 0.000 0.895 153 E CA -0.854 55.659 56.400 0.189 0.000 0.767 153 E CB 3.221 32.991 29.700 0.117 0.000 1.248 153 E HN 0.416 nan 8.360 nan 0.000 0.440 154 I N 2.148 122.830 120.570 0.187 0.000 2.439 154 I HA 0.257 4.428 4.170 0.000 0.000 0.283 154 I C -0.579 175.598 176.117 0.100 0.000 1.023 154 I CA -0.579 60.780 61.300 0.098 0.000 1.100 154 I CB 1.266 39.267 38.000 0.001 0.000 1.238 154 I HN 0.390 nan 8.210 nan 0.000 0.445 155 N N 4.035 122.771 118.700 0.061 0.000 2.472 155 N HA 0.253 4.993 4.740 0.000 0.000 0.289 155 N C 0.378 175.906 175.510 0.030 0.000 1.156 155 N CA -0.430 52.650 53.050 0.050 0.000 0.940 155 N CB 1.587 40.091 38.487 0.029 0.000 1.200 155 N HN 0.450 nan 8.380 nan 0.000 0.511 156 N N 1.007 119.725 118.700 0.030 0.000 2.573 156 N HA -0.122 4.618 4.740 0.000 0.000 0.187 156 N C 0.632 176.146 175.510 0.007 0.000 1.107 156 N CA 0.491 53.552 53.050 0.018 0.000 0.918 156 N CB -0.305 38.195 38.487 0.022 0.000 0.966 156 N HN 0.604 nan 8.380 nan 0.000 0.448 157 N N -0.318 118.385 118.700 0.004 0.000 2.521 157 N HA 0.051 4.791 4.740 0.000 0.000 0.188 157 N C 1.053 176.562 175.510 -0.001 0.000 1.146 157 N CA 0.778 53.827 53.050 -0.003 0.000 0.893 157 N CB -0.229 38.252 38.487 -0.010 0.000 0.975 157 N HN 0.113 nan 8.380 nan 0.000 0.451 158 G N -1.175 107.627 108.800 0.002 0.000 2.157 158 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 158 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 158 G C -0.451 174.452 174.900 0.005 0.000 0.982 158 G CA -0.053 45.048 45.100 0.002 0.000 0.650 158 G HN 0.483 nan 8.290 nan 0.000 0.527 159 N N -0.182 118.524 118.700 0.010 0.000 2.432 159 N HA 0.682 5.422 4.740 0.000 0.000 0.292 159 N C -0.257 175.268 175.510 0.025 0.000 1.193 159 N CA -0.574 52.486 53.050 0.016 0.000 0.878 159 N CB 1.348 39.844 38.487 0.015 0.000 1.252 159 N HN 0.312 nan 8.380 nan 0.000 0.520 160 M N 0.973 120.593 119.600 0.033 0.000 2.364 160 M HA 0.402 4.882 4.480 0.000 0.000 0.334 160 M C -0.824 175.501 176.300 0.042 0.000 1.107 160 M CA -0.538 54.791 55.300 0.048 0.000 0.988 160 M CB 1.893 34.526 32.600 0.056 0.000 1.673 160 M HN 0.552 nan 8.290 nan 0.000 0.441 161 R N 4.582 125.110 120.500 0.047 0.000 2.795 161 R HA 0.706 5.046 4.340 0.000 0.000 0.275 161 R C -2.101 174.168 176.300 -0.052 0.000 0.981 161 R CA -0.634 55.474 56.100 0.013 0.000 0.917 161 R CB 1.923 32.251 30.300 0.045 0.000 1.202 161 R HN 0.850 nan 8.270 nan 0.000 0.469 162 I N 3.683 124.156 120.570 -0.161 0.000 2.406 162 I HA 0.327 4.497 4.170 0.000 0.000 0.290 162 I C -1.086 174.914 176.117 -0.196 0.000 0.999 162 I CA -0.844 60.232 61.300 -0.374 0.000 1.124 162 I CB 1.664 39.275 38.000 -0.649 0.000 1.289 162 I HN 0.507 nan 8.210 nan 0.000 0.441 163 F N 6.364 126.096 119.950 -0.364 0.000 2.388 163 F HA 0.789 5.316 4.527 -0.001 0.000 0.358 163 F C 0.156 175.756 175.800 -0.333 0.000 1.122 163 F CA -0.801 56.996 58.000 -0.337 0.000 1.056 163 F CB 1.025 39.885 39.000 -0.234 0.000 1.155 163 F HN 0.377 nan 8.300 nan 0.000 0.461 164 G N 4.100 112.485 108.800 -0.692 0.000 3.015 164 G HA2 0.481 4.441 3.960 0.000 0.000 0.281 164 G HA3 0.481 4.441 3.960 0.000 0.000 0.281 164 G C -2.555 172.013 174.900 -0.553 0.000 1.386 164 G CA -0.694 44.051 45.100 -0.591 0.000 0.959 164 G HN 0.548 nan 8.290 nan 0.000 0.522 165 Y N 0.414 120.449 120.300 -0.443 0.000 2.354 165 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 165 Y C 0.507 176.300 175.900 -0.178 0.000 1.011 165 Y CA -0.991 56.917 58.100 -0.320 0.000 1.099 165 Y CB 1.358 39.640 38.460 -0.296 0.000 1.179 165 Y HN 0.716 nan 8.280 nan 0.000 0.442 166 K N 5.193 125.179 120.400 -0.690 0.000 3.156 166 K HA -0.231 4.089 4.320 0.000 0.000 0.266 166 K C -0.503 175.957 176.600 -0.234 0.000 0.966 166 K CA 0.912 56.897 56.287 -0.503 0.000 0.719 166 K CB -1.056 31.050 32.500 -0.657 0.000 1.333 166 K HN 0.738 nan 8.250 nan 0.000 0.468 167 M N 0.665 120.167 119.600 -0.165 0.000 2.248 167 M HA 0.113 4.593 4.480 0.000 0.000 0.337 167 M C 0.900 177.171 176.300 -0.049 0.000 1.121 167 M CA 0.502 55.765 55.300 -0.062 0.000 1.155 167 M CB 0.465 33.041 32.600 -0.040 0.000 1.514 167 M HN 0.146 nan 8.290 nan 0.000 0.452 168 M N 1.917 121.492 119.600 -0.043 0.000 2.245 168 M HA -0.006 4.474 4.480 0.000 0.000 0.344 168 M C 1.139 177.382 176.300 -0.096 0.000 1.170 168 M CA 0.328 55.561 55.300 -0.110 0.000 1.135 168 M CB 0.474 32.903 32.600 -0.285 0.000 1.574 168 M HN 0.673 nan 8.290 nan 0.000 0.452 169 E N 0.884 121.077 120.200 -0.011 0.000 2.097 169 E HA -0.283 4.068 4.350 0.000 0.000 0.196 169 E C 1.623 178.249 176.600 0.042 0.000 1.000 169 E CA 2.239 58.654 56.400 0.025 0.000 0.804 169 E CB -0.320 29.405 29.700 0.041 0.000 0.740 169 E HN 0.838 nan 8.360 nan 0.000 0.454 170 H N -1.268 117.765 119.070 -0.060 0.000 2.491 170 H HA -0.025 4.531 4.556 -0.000 0.000 0.290 170 H C 1.750 177.111 175.328 0.054 0.000 1.050 170 H CA 1.265 57.291 56.048 -0.037 0.000 1.309 170 H CB -0.064 29.645 29.762 -0.087 0.000 1.392 170 H HN 0.139 nan 8.280 nan 0.000 0.554 171 H N 0.578 119.377 119.070 -0.450 0.000 2.343 171 H HA 0.059 4.615 4.556 0.000 0.000 0.303 171 H C 2.373 177.690 175.328 -0.018 0.000 1.068 171 H CA 1.224 57.105 56.048 -0.278 0.000 1.359 171 H CB -0.083 29.537 29.762 -0.238 0.000 1.402 171 H HN 0.390 nan 8.280 nan 0.000 0.515 172 I N 0.798 121.480 120.570 0.187 0.000 2.264 172 I HA -0.315 3.855 4.170 0.000 0.000 0.248 172 I C 2.627 178.860 176.117 0.194 0.000 1.111 172 I CA 1.387 62.835 61.300 0.246 0.000 1.382 172 I CB -0.302 37.771 38.000 0.122 0.000 1.060 172 I HN 0.280 nan 8.210 nan 0.000 0.418 173 Q N 1.218 121.080 119.800 0.102 0.000 2.181 173 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 173 Q C 2.072 178.091 176.000 0.032 0.000 0.980 173 Q CA 1.395 57.240 55.803 0.070 0.000 0.862 173 Q CB 0.145 28.919 28.738 0.060 0.000 0.905 173 Q HN 0.312 nan 8.270 nan 0.000 0.429 174 K N -0.112 120.262 120.400 -0.044 0.000 2.097 174 K HA -0.130 4.190 4.320 0.000 0.000 0.206 174 K C 1.790 178.254 176.600 -0.226 0.000 1.049 174 K CA 1.214 57.390 56.287 -0.185 0.000 0.933 174 K CB -0.317 31.971 32.500 -0.354 0.000 0.717 174 K HN 0.311 nan 8.250 nan 0.000 0.442 175 F N 1.168 121.134 119.950 0.026 0.000 2.187 175 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 175 F C 2.639 178.454 175.800 0.025 0.000 1.091 175 F CA 1.372 59.386 58.000 0.023 0.000 1.308 175 F CB -0.835 38.172 39.000 0.011 0.000 1.030 175 F HN 0.063 nan 8.300 nan 0.000 0.487 176 T N -3.025 111.651 114.554 0.203 0.000 2.962 176 T HA -0.144 4.206 4.350 0.000 0.000 0.270 176 T C 1.419 176.168 174.700 0.081 0.000 1.088 176 T CA 1.307 63.481 62.100 0.124 0.000 1.127 176 T CB -0.438 68.488 68.868 0.097 0.000 0.883 176 T HN 0.057 nan 8.240 nan 0.000 0.493 177 D N 2.013 122.449 120.400 0.060 0.000 2.178 177 D HA -0.023 4.617 4.640 0.000 0.000 0.201 177 D C 1.833 178.155 176.300 0.036 0.000 0.980 177 D CA 0.997 55.017 54.000 0.034 0.000 0.842 177 D CB -0.245 40.561 40.800 0.010 0.000 0.948 177 D HN 0.748 nan 8.370 nan 0.000 0.472 178 I N -4.317 116.283 120.570 0.050 0.000 3.812 178 I HA 0.371 4.541 4.170 0.000 0.000 0.320 178 I C 1.158 177.313 176.117 0.064 0.000 1.276 178 I CA 0.397 61.728 61.300 0.052 0.000 1.164 178 I CB 0.386 38.420 38.000 0.058 0.000 1.009 178 I HN -0.006 nan 8.210 nan 0.000 0.431 179 G N 1.161 110.002 108.800 0.069 0.000 2.192 179 G HA2 -0.172 3.788 3.960 0.000 0.000 0.193 179 G HA3 -0.172 3.788 3.960 0.000 0.000 0.193 179 G C 0.124 175.066 174.900 0.070 0.000 0.999 179 G CA -0.236 44.901 45.100 0.061 0.000 0.659 179 G HN 0.309 nan 8.290 nan 0.000 0.503 180 M N 2.131 121.790 119.600 0.097 0.000 2.242 180 M HA 0.451 4.932 4.480 0.000 0.000 0.344 180 M C 1.183 177.526 176.300 0.072 0.000 1.140 180 M CA 0.173 55.526 55.300 0.089 0.000 1.160 180 M CB 1.146 33.817 32.600 0.118 0.000 1.491 180 M HN 0.477 nan 8.290 nan 0.000 0.459 181 S N 1.308 117.039 115.700 0.052 0.000 2.672 181 S HA 0.564 5.034 4.470 0.000 0.000 0.276 181 S C -0.603 174.027 174.600 0.050 0.000 1.207 181 S CA -0.959 57.268 58.200 0.045 0.000 1.002 181 S CB 1.783 65.002 63.200 0.032 0.000 0.998 181 S HN 0.880 nan 8.310 nan 0.000 0.542 182 C N 1.781 121.113 119.300 0.052 0.000 2.535 182 C HA 0.737 5.198 4.460 0.000 0.000 0.319 182 C C -0.888 174.144 174.990 0.071 0.000 1.171 182 C CA -0.602 58.454 59.018 0.062 0.000 1.394 182 C CB 0.680 28.456 27.740 0.060 0.000 1.990 182 C HN 1.100 nan 8.230 nan 0.000 0.466 183 K N 6.439 126.908 120.400 0.115 0.000 2.450 183 K HA 0.674 4.994 4.320 0.000 0.000 0.257 183 K C -1.339 175.380 176.600 0.199 0.000 0.953 183 K CA -0.427 55.936 56.287 0.127 0.000 0.844 183 K CB 0.765 33.318 32.500 0.088 0.000 1.103 183 K HN 0.802 nan 8.250 nan 0.000 0.429 184 I N 3.991 124.634 120.570 0.122 0.000 2.355 184 I HA 0.340 4.510 4.170 0.000 0.000 0.288 184 I C 0.158 176.338 176.117 0.106 0.000 0.999 184 I CA -0.771 60.591 61.300 0.104 0.000 1.163 184 I CB 1.764 39.788 38.000 0.041 0.000 1.316 184 I HN 0.675 nan 8.210 nan 0.000 0.454 185 A N 5.539 128.448 122.820 0.149 0.000 2.271 185 A HA 0.442 4.762 4.320 0.000 0.000 0.288 185 A C 0.959 178.589 177.584 0.078 0.000 1.094 185 A CA -0.484 51.632 52.037 0.131 0.000 0.828 185 A CB 0.668 19.796 19.000 0.214 0.000 1.091 185 A HN 0.783 nan 8.150 nan 0.000 0.493 186 K N 0.750 121.189 120.400 0.066 0.000 2.063 186 K HA -0.185 4.135 4.320 0.000 0.000 0.208 186 K C 1.411 178.043 176.600 0.053 0.000 1.048 186 K CA 2.182 58.496 56.287 0.046 0.000 0.928 186 K CB -0.329 32.196 32.500 0.042 0.000 0.713 186 K HN 0.864 nan 8.250 nan 0.000 0.442 187 N N -0.603 118.150 118.700 0.088 0.000 2.609 187 N HA -0.068 4.672 4.740 0.000 0.000 0.190 187 N C 1.014 176.613 175.510 0.148 0.000 1.157 187 N CA 0.547 53.672 53.050 0.125 0.000 0.918 187 N CB 0.251 38.829 38.487 0.152 0.000 0.978 187 N HN 0.275 nan 8.380 nan 0.000 0.448 188 G N 0.504 109.328 108.800 0.040 0.000 2.213 188 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 188 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 188 G C -0.350 174.470 174.900 -0.133 0.000 0.992 188 G CA -0.297 44.708 45.100 -0.159 0.000 0.632 188 G HN 0.497 nan 8.290 nan 0.000 0.511 189 N N 0.139 118.899 118.700 0.100 0.000 2.412 189 N HA 0.359 5.099 4.740 0.000 0.000 0.254 189 N C -0.377 175.092 175.510 -0.068 0.000 1.232 189 N CA 0.577 53.657 53.050 0.049 0.000 0.880 189 N CB 1.110 39.732 38.487 0.226 0.000 1.076 189 N HN 0.140 nan 8.380 nan 0.000 0.458 190 V N 3.205 122.939 119.914 -0.299 0.000 2.588 190 V HA 0.320 4.440 4.120 0.000 0.000 0.304 190 V C -1.239 174.665 176.094 -0.317 0.000 1.042 190 V CA -0.704 61.481 62.300 -0.192 0.000 0.877 190 V CB 0.966 32.687 31.823 -0.171 0.000 0.996 190 V HN 0.502 nan 8.190 nan 0.000 0.425 191 Y N 4.696 125.031 120.300 0.057 0.000 2.326 191 Y HA 0.667 5.217 4.550 0.000 0.000 0.331 191 Y C -0.219 175.667 175.900 -0.023 0.000 0.962 191 Y CA -0.867 57.264 58.100 0.052 0.000 1.167 191 Y CB 1.476 39.969 38.460 0.054 0.000 1.148 191 Y HN 0.404 nan 8.280 nan 0.000 0.463 192 L N 4.896 126.133 121.223 0.024 0.000 2.287 192 L HA 0.549 4.890 4.340 0.000 0.000 0.287 192 L C -0.712 176.147 176.870 -0.019 0.000 1.022 192 L CA -0.489 54.325 54.840 -0.044 0.000 0.814 192 L CB 1.230 43.152 42.059 -0.228 0.000 1.217 192 L HN 0.602 nan 8.230 nan 0.000 0.420 193 D N 3.997 124.408 120.400 0.017 0.000 2.490 193 D HA 0.708 5.349 4.640 0.000 0.000 0.232 193 D C -0.795 175.522 176.300 0.029 0.000 1.053 193 D CA -0.323 53.691 54.000 0.023 0.000 0.914 193 D CB 3.499 44.316 40.800 0.028 0.000 1.431 193 D HN 0.321 nan 8.370 nan 0.000 0.483 194 I N -0.090 120.499 120.570 0.031 0.000 2.882 194 I HA 0.123 4.293 4.170 0.000 0.000 0.298 194 I C -1.100 175.035 176.117 0.030 0.000 1.462 194 I CA -0.764 60.558 61.300 0.036 0.000 1.000 194 I CB 2.288 40.320 38.000 0.052 0.000 1.340 194 I HN 0.119 nan 8.210 nan 0.000 0.462 195 K N 5.811 126.227 120.400 0.026 0.000 2.484 195 K HA 0.054 4.374 4.320 0.000 0.000 0.280 195 K C -0.074 176.538 176.600 0.021 0.000 1.013 195 K CA -0.193 56.105 56.287 0.019 0.000 1.029 195 K CB 0.539 33.048 32.500 0.016 0.000 0.902 195 K HN 0.488 nan 8.250 nan 0.000 0.481 196 R N 2.828 123.337 120.500 0.015 0.000 2.316 196 R HA 0.055 4.395 4.340 0.000 0.000 0.314 196 R C -1.155 175.149 176.300 0.006 0.000 1.069 196 R CA 0.290 56.397 56.100 0.012 0.000 0.959 196 R CB 0.230 30.532 30.300 0.003 0.000 0.987 196 R HN 0.866 nan 8.270 nan 0.000 0.446 197 S N 2.075 117.781 115.700 0.009 0.000 2.565 197 S HA 0.415 4.885 4.470 0.000 0.000 0.269 197 S C 0.437 175.041 174.600 0.006 0.000 1.153 197 S CA -0.362 57.841 58.200 0.005 0.000 0.835 197 S CB 1.448 64.654 63.200 0.010 0.000 1.122 197 S HN 0.535 nan 8.310 nan 0.000 0.462 198 A N 1.049 123.870 122.820 0.001 0.000 1.908 198 A HA -0.083 4.237 4.320 0.000 0.000 0.218 198 A C 1.963 179.553 177.584 0.010 0.000 1.181 198 A CA 1.991 54.029 52.037 0.001 0.000 0.627 198 A CB -1.166 17.833 19.000 -0.002 0.000 0.818 198 A HN 1.000 nan 8.150 nan 0.000 0.445 199 E N -0.227 119.981 120.200 0.013 0.000 2.072 199 E HA -0.222 4.128 4.350 0.000 0.000 0.191 199 E C 1.647 178.265 176.600 0.030 0.000 0.985 199 E CA 1.346 57.758 56.400 0.019 0.000 0.801 199 E CB -0.162 29.549 29.700 0.018 0.000 0.750 199 E HN 0.552 nan 8.360 nan 0.000 0.452 200 N N 0.652 119.371 118.700 0.033 0.000 2.188 200 N HA -0.099 4.641 4.740 0.000 0.000 0.184 200 N C 1.958 177.504 175.510 0.059 0.000 1.018 200 N CA 0.928 54.007 53.050 0.048 0.000 0.858 200 N CB -0.182 38.333 38.487 0.046 0.000 0.989 200 N HN 0.290 nan 8.380 nan 0.000 0.426 201 I N 1.156 121.751 120.570 0.043 0.000 2.226 201 I HA -0.239 3.931 4.170 0.000 0.000 0.245 201 I C 2.413 178.555 176.117 0.042 0.000 1.100 201 I CA 1.163 62.488 61.300 0.042 0.000 1.374 201 I CB -0.162 37.848 38.000 0.016 0.000 1.057 201 I HN 0.228 nan 8.210 nan 0.000 0.413 202 E N 1.164 121.384 120.200 0.034 0.000 2.106 202 E HA -0.208 4.143 4.350 0.000 0.000 0.192 202 E C 2.264 178.898 176.600 0.056 0.000 0.984 202 E CA 1.148 57.569 56.400 0.035 0.000 0.806 202 E CB 0.015 29.731 29.700 0.025 0.000 0.750 202 E HN 0.468 nan 8.360 nan 0.000 0.458 203 A N 0.564 123.421 122.820 0.063 0.000 1.877 203 A HA -0.131 4.189 4.320 0.000 0.000 0.216 203 A C 2.400 180.056 177.584 0.120 0.000 1.186 203 A CA 1.464 53.546 52.037 0.075 0.000 0.620 203 A CB -0.722 18.318 19.000 0.067 0.000 0.822 203 A HN 0.220 nan 8.150 nan 0.000 0.443 204 V N 0.297 120.307 119.914 0.160 0.000 2.295 204 V HA -0.269 3.851 4.120 0.000 0.000 0.246 204 V C 2.418 178.704 176.094 0.320 0.000 1.049 204 V CA 2.068 64.534 62.300 0.276 0.000 1.024 204 V CB -0.683 31.283 31.823 0.239 0.000 0.648 204 V HN 0.568 nan 8.190 nan 0.000 0.447 205 I N -0.168 120.514 120.570 0.187 0.000 2.315 205 I HA -0.204 3.966 4.170 0.000 0.000 0.248 205 I C 2.494 178.726 176.117 0.193 0.000 1.117 205 I CA 1.604 62.979 61.300 0.125 0.000 1.404 205 I CB -0.593 37.385 38.000 -0.036 0.000 1.071 205 I HN 0.325 nan 8.210 nan 0.000 0.419 206 T N 0.511 115.148 114.554 0.138 0.000 2.777 206 T HA -0.118 4.232 4.350 0.000 0.000 0.266 206 T C 2.048 176.805 174.700 0.095 0.000 1.040 206 T CA 1.179 63.343 62.100 0.106 0.000 1.141 206 T CB -0.235 68.670 68.868 0.062 0.000 0.868 206 T HN 0.094 nan 8.240 nan 0.000 0.444 207 V N 1.685 121.643 119.914 0.072 0.000 2.343 207 V HA -0.175 3.945 4.120 0.000 0.000 0.247 207 V C 2.865 178.926 176.094 -0.055 0.000 1.051 207 V CA 1.758 64.009 62.300 -0.081 0.000 1.036 207 V CB -1.137 30.527 31.823 -0.263 0.000 0.654 207 V HN 0.529 nan 8.190 nan 0.000 0.451 208 A N 0.558 123.524 122.820 0.245 0.000 1.933 208 A HA -0.195 4.125 4.320 0.000 0.000 0.218 208 A C 2.518 180.386 177.584 0.473 0.000 1.175 208 A CA 2.142 54.454 52.037 0.460 0.000 0.628 208 A CB -0.701 18.667 19.000 0.614 0.000 0.814 208 A HN 0.693 nan 8.150 nan 0.000 0.444 209 S N -0.278 115.688 115.700 0.442 0.000 2.453 209 S HA -0.085 4.386 4.470 0.000 0.000 0.231 209 S C 1.208 175.857 174.600 0.082 0.000 1.005 209 S CA 1.256 59.621 58.200 0.275 0.000 0.949 209 S CB -0.295 63.022 63.200 0.196 0.000 0.774 209 S HN 0.670 nan 8.310 nan 0.000 0.510 210 E N 0.622 120.857 120.200 0.058 0.000 2.476 210 E HA 0.334 4.685 4.350 0.000 0.000 0.196 210 E C 0.112 176.696 176.600 -0.028 0.000 1.029 210 E CA -0.363 56.038 56.400 0.003 0.000 0.896 210 E CB 0.143 29.840 29.700 -0.006 0.000 1.012 210 E HN 0.521 nan 8.360 nan 0.000 0.475 211 L N 0.000 121.187 121.223 -0.060 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 211 L CB 0.000 41.813 42.059 -0.410 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502