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_F 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 0.000 174.589 174.600 -0.019 0.000 1.055 108 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 108 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 109 D N 1.699 122.090 120.400 -0.015 0.000 2.103 109 D HA -0.000 4.640 4.640 -0.000 0.000 0.199 109 D C 1.826 178.104 176.300 -0.037 0.000 0.978 109 D CA 1.334 55.322 54.000 -0.020 0.000 0.829 109 D CB -0.250 40.545 40.800 -0.010 0.000 0.981 109 D HN 0.240 nan 8.370 nan 0.000 0.464 110 M N 1.550 121.129 119.600 -0.035 0.000 2.149 110 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 110 M C 1.800 178.016 176.300 -0.140 0.000 1.064 110 M CA 1.510 56.770 55.300 -0.066 0.000 1.102 110 M CB -0.261 32.325 32.600 -0.024 0.000 1.369 110 M HN -0.038 nan 8.290 nan 0.000 0.408 111 E N -0.181 119.956 120.200 -0.105 0.000 2.017 111 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 111 E C 1.865 178.394 176.600 -0.119 0.000 0.997 111 E CA 1.783 58.108 56.400 -0.124 0.000 0.804 111 E CB -0.198 29.463 29.700 -0.066 0.000 0.757 111 E HN 0.689 nan 8.360 nan 0.000 0.448 112 E N 0.276 120.430 120.200 -0.077 0.000 2.110 112 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 112 E C 1.837 178.394 176.600 -0.072 0.000 0.988 112 E CA 1.209 57.572 56.400 -0.063 0.000 0.804 112 E CB -0.036 29.640 29.700 -0.040 0.000 0.745 112 E HN 0.312 nan 8.360 nan 0.000 0.458 113 D N 0.820 121.173 120.400 -0.079 0.000 2.084 113 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 113 D C 1.862 178.099 176.300 -0.105 0.000 0.990 113 D CA 1.004 54.960 54.000 -0.073 0.000 0.826 113 D CB -0.254 40.511 40.800 -0.058 0.000 0.971 113 D HN 0.027 nan 8.370 nan 0.000 0.453 114 K N 1.192 121.481 120.400 -0.185 0.000 2.097 114 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 114 K C 1.103 177.597 176.600 -0.177 0.000 1.049 114 K CA 1.400 57.532 56.287 -0.258 0.000 0.933 114 K CB -0.237 31.877 32.500 -0.644 0.000 0.717 114 K HN -0.041 nan 8.250 nan 0.000 0.442 115 D N 1.126 121.435 120.400 -0.152 0.000 2.117 115 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 115 D C 1.941 178.200 176.300 -0.067 0.000 0.982 115 D CA 0.744 54.688 54.000 -0.094 0.000 0.828 115 D CB -0.222 40.533 40.800 -0.076 0.000 0.967 115 D HN 0.173 nan 8.370 nan 0.000 0.464 116 L N 0.540 121.724 121.223 -0.065 0.000 2.017 116 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 116 L C 2.257 179.093 176.870 -0.057 0.000 1.073 116 L CA 1.543 56.354 54.840 -0.049 0.000 0.745 116 L CB -0.632 41.402 42.059 -0.041 0.000 0.894 116 L HN 0.033 nan 8.230 nan 0.000 0.432 117 M N -1.240 118.320 119.600 -0.066 0.000 2.065 117 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 117 M C 2.116 178.357 176.300 -0.098 0.000 1.069 117 M CA 2.144 57.394 55.300 -0.083 0.000 1.110 117 M CB -0.263 32.301 32.600 -0.060 0.000 1.328 117 M HN 0.321 nan 8.290 nan 0.000 0.405 118 L N 0.001 121.184 121.223 -0.067 0.000 2.083 118 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 118 L C 2.662 179.508 176.870 -0.040 0.000 1.083 118 L CA 1.499 56.312 54.840 -0.046 0.000 0.752 118 L CB -0.889 41.159 42.059 -0.018 0.000 0.899 118 L HN 0.428 nan 8.230 nan 0.000 0.433 119 K N 0.852 121.228 120.400 -0.039 0.000 2.002 119 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 119 K C 2.140 178.726 176.600 -0.024 0.000 1.048 119 K CA 1.376 57.647 56.287 -0.026 0.000 0.930 119 K CB -0.079 32.405 32.500 -0.026 0.000 0.714 119 K HN 0.235 nan 8.250 nan 0.000 0.438 120 L N 0.972 122.171 121.223 -0.039 0.000 2.141 120 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 120 L C 2.386 179.244 176.870 -0.021 0.000 1.094 120 L CA 0.699 55.520 54.840 -0.031 0.000 0.763 120 L CB -0.325 41.706 42.059 -0.047 0.000 0.908 120 L HN 0.239 nan 8.230 nan 0.000 0.437 121 L N -0.201 120.976 121.223 -0.077 0.000 2.093 121 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 121 L C 2.226 179.148 176.870 0.086 0.000 1.085 121 L CA 1.478 56.294 54.840 -0.040 0.000 0.755 121 L CB -0.462 41.486 42.059 -0.185 0.000 0.904 121 L HN 0.311 nan 8.230 nan 0.000 0.435 122 D N 0.267 120.684 120.400 0.028 0.000 2.097 122 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 122 D C 2.220 178.531 176.300 0.019 0.000 0.984 122 D CA 1.266 55.281 54.000 0.026 0.000 0.826 122 D CB 0.082 40.888 40.800 0.010 0.000 0.973 122 D HN 0.043 nan 8.370 nan 0.000 0.460 123 K N -0.162 120.248 120.400 0.017 0.000 2.063 123 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 123 K C 1.257 177.863 176.600 0.010 0.000 1.048 123 K CA 1.250 57.543 56.287 0.010 0.000 0.928 123 K CB -0.033 32.472 32.500 0.009 0.000 0.713 123 K HN 0.141 nan 8.250 nan 0.000 0.442 124 N N -0.134 118.593 118.700 0.046 0.000 2.383 124 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 124 N C 0.410 175.837 175.510 -0.139 0.000 1.141 124 N CA 0.954 54.017 53.050 0.023 0.000 0.851 124 N CB 0.877 39.481 38.487 0.194 0.000 0.976 124 N HN 0.491 nan 8.380 nan 0.000 0.465 125 G N 1.034 109.781 108.800 -0.087 0.000 2.160 125 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 125 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 125 G C -0.199 174.572 174.900 -0.216 0.000 1.008 125 G CA -0.379 44.631 45.100 -0.151 0.000 0.724 125 G HN 0.320 nan 8.290 nan 0.000 0.514 126 F N 1.024 120.956 119.950 -0.030 0.000 2.566 126 F HA 0.414 4.941 4.527 -0.000 0.000 0.349 126 F C 1.196 176.997 175.800 0.002 0.000 1.245 126 F CA -0.543 57.452 58.000 -0.009 0.000 1.169 126 F CB 0.862 39.824 39.000 -0.065 0.000 1.470 126 F HN -0.014 nan 8.300 nan 0.000 0.634 127 V N 5.337 125.317 119.914 0.110 0.000 2.599 127 V HA -0.027 4.093 4.120 -0.000 0.000 0.300 127 V C 0.452 176.616 176.094 0.117 0.000 1.034 127 V CA -0.088 62.263 62.300 0.085 0.000 1.115 127 V CB 0.297 32.147 31.823 0.044 0.000 0.934 127 V HN 0.432 nan 8.190 nan 0.000 0.485 128 L N 4.832 126.111 121.223 0.095 0.000 2.322 128 L HA 0.471 4.811 4.340 -0.000 0.000 0.279 128 L C 1.259 178.172 176.870 0.071 0.000 1.036 128 L CA -0.580 54.318 54.840 0.097 0.000 0.807 128 L CB 1.325 43.437 42.059 0.088 0.000 1.226 128 L HN 0.604 nan 8.230 nan 0.000 0.433 129 K N 2.066 122.510 120.400 0.072 0.000 2.103 129 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 129 K C 0.060 176.686 176.600 0.042 0.000 1.052 129 K CA 1.119 57.438 56.287 0.053 0.000 0.945 129 K CB 0.419 32.951 32.500 0.055 0.000 0.722 129 K HN 0.742 nan 8.250 nan 0.000 0.443 130 K N -2.372 118.057 120.400 0.048 0.000 2.999 130 K HA 0.207 4.527 4.320 -0.000 0.000 0.295 130 K C -1.641 174.984 176.600 0.042 0.000 1.082 130 K CA -1.064 55.243 56.287 0.033 0.000 0.816 130 K CB 1.191 33.700 32.500 0.016 0.000 1.492 130 K HN -0.199 nan 8.250 nan 0.000 0.362 131 V N 1.127 121.055 119.914 0.023 0.000 2.495 131 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 131 V C -0.832 175.233 176.094 -0.048 0.000 1.031 131 V CA -0.590 61.727 62.300 0.029 0.000 0.871 131 V CB 1.532 33.392 31.823 0.061 0.000 0.988 131 V HN 0.681 nan 8.190 nan 0.000 0.432 132 E N 4.800 124.957 120.200 -0.072 0.000 2.166 132 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 132 E C -1.219 175.143 176.600 -0.398 0.000 0.941 132 E CA -0.540 55.718 56.400 -0.236 0.000 0.784 132 E CB 2.586 32.211 29.700 -0.124 0.000 1.115 132 E HN 0.520 nan 8.360 nan 0.000 0.399 133 I N 3.543 123.735 120.570 -0.631 0.000 2.382 133 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 133 I C -0.929 174.763 176.117 -0.709 0.000 1.002 133 I CA -0.626 60.233 61.300 -0.736 0.000 1.135 133 I CB 0.536 38.078 38.000 -0.764 0.000 1.288 133 I HN 0.449 nan 8.210 nan 0.000 0.448 134 Y N 3.577 123.731 120.300 -0.243 0.000 2.650 134 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 134 Y C 1.402 177.240 175.900 -0.103 0.000 1.082 134 Y CA -0.903 57.117 58.100 -0.133 0.000 1.171 134 Y CB 0.874 39.281 38.460 -0.088 0.000 1.326 134 Y HN 0.404 nan 8.280 nan 0.000 0.513 135 R N 0.303 120.876 120.500 0.123 0.000 2.096 135 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 135 R C 1.167 177.515 176.300 0.080 0.000 1.139 135 R CA 2.337 58.479 56.100 0.070 0.000 0.952 135 R CB -0.342 29.992 30.300 0.056 0.000 0.854 135 R HN 0.743 nan 8.270 nan 0.000 0.436 136 S N -0.075 115.678 115.700 0.088 0.000 2.568 136 S HA 0.124 4.594 4.470 -0.000 0.000 0.232 136 S C -0.279 174.388 174.600 0.112 0.000 0.975 136 S CA -0.527 57.722 58.200 0.082 0.000 0.949 136 S CB -0.114 63.112 63.200 0.043 0.000 0.829 136 S HN 0.532 nan 8.310 nan 0.000 0.479 137 N N -0.515 118.276 118.700 0.151 0.000 2.935 137 N HA 0.190 4.930 4.740 -0.000 0.000 0.248 137 N C -2.294 173.330 175.510 0.190 0.000 1.276 137 N CA -0.453 52.712 53.050 0.191 0.000 0.906 137 N CB 0.446 39.013 38.487 0.134 0.000 1.564 137 N HN 0.062 nan 8.380 nan 0.000 0.500 138 Y N 0.638 120.991 120.300 0.089 0.000 2.328 138 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 138 Y C -0.089 175.864 175.900 0.088 0.000 0.966 138 Y CA -0.548 57.594 58.100 0.070 0.000 1.136 138 Y CB 1.592 40.076 38.460 0.040 0.000 1.170 138 Y HN 0.408 nan 8.280 nan 0.000 0.470 139 L N 3.907 125.233 121.223 0.172 0.000 2.298 139 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 139 L C -0.221 176.738 176.870 0.148 0.000 1.013 139 L CA -0.917 54.020 54.840 0.162 0.000 0.824 139 L CB 1.311 43.467 42.059 0.162 0.000 1.221 139 L HN 0.709 nan 8.230 nan 0.000 0.418 140 A N 6.349 129.274 122.820 0.174 0.000 2.366 140 A HA 0.561 4.881 4.320 -0.000 0.000 0.322 140 A C -0.197 177.499 177.584 0.187 0.000 1.397 140 A CA -0.381 51.755 52.037 0.165 0.000 0.984 140 A CB -0.273 18.821 19.000 0.157 0.000 1.149 140 A HN 0.668 nan 8.150 nan 0.000 0.540 141 I N 3.645 124.301 120.570 0.144 0.000 2.352 141 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 141 I C -0.004 176.202 176.117 0.147 0.000 1.036 141 I CA -0.185 61.199 61.300 0.139 0.000 1.336 141 I CB 0.946 39.008 38.000 0.104 0.000 1.407 141 I HN 0.492 nan 8.210 nan 0.000 0.497 142 L N 5.577 126.904 121.223 0.174 0.000 2.426 142 L HA 0.050 4.390 4.340 -0.000 0.000 0.271 142 L C 1.557 178.503 176.870 0.127 0.000 1.169 142 L CA 0.023 54.975 54.840 0.186 0.000 0.836 142 L CB 0.629 42.829 42.059 0.234 0.000 1.112 142 L HN 0.618 nan 8.230 nan 0.000 0.465 143 E N 2.169 122.437 120.200 0.113 0.000 2.106 143 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 143 E C -0.254 176.388 176.600 0.070 0.000 0.984 143 E CA 1.574 58.020 56.400 0.077 0.000 0.806 143 E CB 0.362 30.100 29.700 0.064 0.000 0.750 143 E HN 0.243 nan 8.360 nan 0.000 0.458 144 K N 0.532 120.983 120.400 0.085 0.000 2.443 144 K HA 0.274 4.594 4.320 -0.000 0.000 0.252 144 K C -0.908 175.746 176.600 0.089 0.000 0.933 144 K CA -0.829 55.500 56.287 0.071 0.000 0.792 144 K CB 1.646 34.180 32.500 0.056 0.000 1.185 144 K HN 0.002 nan 8.250 nan 0.000 0.425 145 R N 1.353 121.892 120.500 0.066 0.000 2.486 145 R HA 0.045 4.385 4.340 -0.000 0.000 0.303 145 R C -0.743 175.608 176.300 0.085 0.000 0.958 145 R CA 0.859 56.996 56.100 0.062 0.000 1.077 145 R CB 0.077 30.398 30.300 0.035 0.000 0.921 145 R HN 0.417 nan 8.270 nan 0.000 0.406 146 T N 5.657 120.279 114.554 0.115 0.000 2.791 146 T HA 0.188 4.538 4.350 -0.000 0.000 0.288 146 T C -0.316 174.455 174.700 0.119 0.000 0.999 146 T CA -0.701 61.482 62.100 0.140 0.000 0.952 146 T CB 0.919 69.933 68.868 0.243 0.000 0.938 146 T HN 0.762 nan 8.240 nan 0.000 0.444 147 N N 2.254 121.016 118.700 0.103 0.000 2.708 147 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 147 N C 1.210 176.778 175.510 0.096 0.000 1.097 147 N CA 1.522 54.641 53.050 0.114 0.000 0.710 147 N CB -1.211 37.292 38.487 0.026 0.000 1.032 147 N HN 1.277 nan 8.380 nan 0.000 0.551 148 G N -0.876 107.963 108.800 0.065 0.000 2.241 148 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 148 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 148 G C 0.223 175.083 174.900 -0.067 0.000 0.998 148 G CA 0.295 45.405 45.100 0.017 0.000 0.621 148 G HN 0.471 nan 8.290 nan 0.000 0.519 149 I N 1.085 121.614 120.570 -0.069 0.000 2.556 149 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 149 I C 1.718 177.761 176.117 -0.124 0.000 1.114 149 I CA -0.027 61.165 61.300 -0.180 0.000 1.418 149 I CB 0.936 38.808 38.000 -0.213 0.000 1.394 149 I HN 0.138 nan 8.210 nan 0.000 0.552 150 R N 4.452 124.842 120.500 -0.182 0.000 2.142 150 R HA 0.181 4.521 4.340 -0.000 0.000 0.204 150 R C 0.140 176.457 176.300 0.027 0.000 1.059 150 R CA 0.363 56.433 56.100 -0.049 0.000 1.055 150 R CB 0.248 30.525 30.300 -0.039 0.000 0.976 150 R HN 0.812 nan 8.270 nan 0.000 0.483 151 N N -0.875 117.803 118.700 -0.036 0.000 2.823 151 N HA 0.194 4.934 4.740 -0.000 0.000 0.251 151 N C -1.500 173.918 175.510 -0.155 0.000 1.392 151 N CA -0.653 52.417 53.050 0.035 0.000 0.864 151 N CB 1.467 40.035 38.487 0.135 0.000 1.481 151 N HN -0.238 nan 8.380 nan 0.000 0.508 152 F N 0.054 119.999 119.950 -0.008 0.000 2.508 152 F HA 0.445 4.972 4.527 0.000 0.000 0.325 152 F C -0.063 175.744 175.800 0.013 0.000 1.090 152 F CA -0.408 57.569 58.000 -0.039 0.000 0.945 152 F CB 1.928 40.873 39.000 -0.092 0.000 1.156 152 F HN 0.512 nan 8.300 nan 0.000 0.463 153 E N 2.607 122.915 120.200 0.179 0.000 2.383 153 E HA 0.602 4.952 4.350 -0.000 0.000 0.275 153 E C -1.821 174.853 176.600 0.124 0.000 0.918 153 E CA -0.941 55.548 56.400 0.148 0.000 0.764 153 E CB 2.733 32.498 29.700 0.109 0.000 1.252 153 E HN 0.261 nan 8.360 nan 0.000 0.449 154 I N 2.401 123.054 120.570 0.138 0.000 2.382 154 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 154 I C -0.466 175.726 176.117 0.126 0.000 1.002 154 I CA -0.663 60.700 61.300 0.104 0.000 1.135 154 I CB 1.013 39.052 38.000 0.066 0.000 1.288 154 I HN 0.625 nan 8.210 nan 0.000 0.448 155 N N 4.233 122.985 118.700 0.087 0.000 2.370 155 N HA 0.249 4.989 4.740 -0.000 0.000 0.303 155 N C 0.569 176.118 175.510 0.064 0.000 1.103 155 N CA -0.340 52.758 53.050 0.080 0.000 0.848 155 N CB 1.712 40.231 38.487 0.054 0.000 1.235 155 N HN 0.335 nan 8.380 nan 0.000 0.496 156 N N 0.918 119.657 118.700 0.065 0.000 2.443 156 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 156 N C 0.969 176.498 175.510 0.031 0.000 1.037 156 N CA 0.772 53.852 53.050 0.050 0.000 0.896 156 N CB -0.300 38.217 38.487 0.050 0.000 0.959 156 N HN 0.678 nan 8.380 nan 0.000 0.442 157 N N -0.992 117.723 118.700 0.025 0.000 2.521 157 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 157 N C 0.893 176.412 175.510 0.016 0.000 1.146 157 N CA 0.579 53.638 53.050 0.015 0.000 0.893 157 N CB 0.174 38.666 38.487 0.008 0.000 0.975 157 N HN 0.107 nan 8.380 nan 0.000 0.451 158 G N -0.031 108.782 108.800 0.021 0.000 2.175 158 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 158 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 158 G C -0.554 174.358 174.900 0.020 0.000 0.982 158 G CA -0.309 44.802 45.100 0.019 0.000 0.641 158 G HN 0.429 nan 8.290 nan 0.000 0.527 159 N N -0.126 118.589 118.700 0.025 0.000 2.404 159 N HA 0.676 5.416 4.740 -0.000 0.000 0.297 159 N C -0.252 175.279 175.510 0.035 0.000 1.163 159 N CA -0.572 52.494 53.050 0.027 0.000 0.864 159 N CB 1.459 39.961 38.487 0.025 0.000 1.247 159 N HN 0.341 nan 8.380 nan 0.000 0.510 160 M N 1.025 120.646 119.600 0.035 0.000 2.336 160 M HA 0.409 4.889 4.480 -0.000 0.000 0.342 160 M C -0.619 175.701 176.300 0.033 0.000 1.128 160 M CA -0.547 54.779 55.300 0.044 0.000 1.016 160 M CB 1.722 34.350 32.600 0.048 0.000 1.665 160 M HN 0.524 nan 8.290 nan 0.000 0.445 161 R N 4.557 125.078 120.500 0.036 0.000 2.795 161 R HA 0.733 5.073 4.340 -0.000 0.000 0.275 161 R C -2.072 174.191 176.300 -0.061 0.000 0.981 161 R CA -0.635 55.468 56.100 0.005 0.000 0.917 161 R CB 1.836 32.165 30.300 0.049 0.000 1.202 161 R HN 0.847 nan 8.270 nan 0.000 0.469 162 I N 3.461 123.933 120.570 -0.164 0.000 2.436 162 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 162 I C -1.176 174.807 176.117 -0.223 0.000 1.010 162 I CA -0.872 60.214 61.300 -0.357 0.000 1.098 162 I CB 1.845 39.474 38.000 -0.619 0.000 1.266 162 I HN 0.522 nan 8.210 nan 0.000 0.434 163 F N 5.907 125.626 119.950 -0.385 0.000 2.444 163 F HA 0.818 5.345 4.527 -0.000 0.000 0.342 163 F C 0.111 175.697 175.800 -0.355 0.000 1.121 163 F CA -0.491 57.263 58.000 -0.410 0.000 0.997 163 F CB 1.300 40.105 39.000 -0.324 0.000 1.130 163 F HN 0.402 nan 8.300 nan 0.000 0.454 164 G N 4.048 112.295 108.800 -0.921 0.000 3.022 164 G HA2 0.461 4.421 3.960 -0.000 0.000 0.284 164 G HA3 0.461 4.421 3.960 -0.000 0.000 0.284 164 G C -2.499 172.016 174.900 -0.642 0.000 1.375 164 G CA -0.783 43.909 45.100 -0.681 0.000 0.902 164 G HN 0.660 nan 8.290 nan 0.000 0.538 165 Y N 0.360 120.390 120.300 -0.450 0.000 2.361 165 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 165 Y C 0.343 176.144 175.900 -0.166 0.000 1.044 165 Y CA -0.805 57.109 58.100 -0.311 0.000 1.085 165 Y CB 1.434 39.736 38.460 -0.265 0.000 1.194 165 Y HN 0.684 nan 8.280 nan 0.000 0.438 166 K N 5.587 125.591 120.400 -0.660 0.000 3.490 166 K HA -0.223 4.097 4.320 -0.000 0.000 0.273 166 K C -0.654 175.800 176.600 -0.244 0.000 0.916 166 K CA 0.950 56.925 56.287 -0.521 0.000 0.718 166 K CB -1.005 31.032 32.500 -0.771 0.000 1.477 166 K HN 0.744 nan 8.250 nan 0.000 0.452 167 M N 1.125 120.631 119.600 -0.155 0.000 2.243 167 M HA 0.144 4.624 4.480 -0.000 0.000 0.341 167 M C 0.933 177.215 176.300 -0.031 0.000 1.130 167 M CA 0.055 55.327 55.300 -0.046 0.000 1.162 167 M CB 0.517 33.107 32.600 -0.017 0.000 1.497 167 M HN 0.093 nan 8.290 nan 0.000 0.456 168 M N 1.850 121.438 119.600 -0.019 0.000 2.249 168 M HA -0.037 4.443 4.480 -0.000 0.000 0.340 168 M C 1.330 177.601 176.300 -0.047 0.000 1.166 168 M CA 0.453 55.700 55.300 -0.087 0.000 1.115 168 M CB 0.341 32.727 32.600 -0.356 0.000 1.606 168 M HN 0.677 nan 8.290 nan 0.000 0.448 169 E N 2.304 122.526 120.200 0.036 0.000 2.058 169 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 169 E C 1.757 178.406 176.600 0.082 0.000 0.997 169 E CA 1.675 58.108 56.400 0.056 0.000 0.801 169 E CB -0.198 29.533 29.700 0.052 0.000 0.746 169 E HN 0.694 nan 8.360 nan 0.000 0.450 170 H N -1.793 117.231 119.070 -0.077 0.000 2.491 170 H HA -0.028 4.528 4.556 -0.000 0.000 0.290 170 H C 1.546 176.900 175.328 0.044 0.000 1.050 170 H CA 1.323 57.344 56.048 -0.045 0.000 1.309 170 H CB -0.732 28.979 29.762 -0.085 0.000 1.392 170 H HN 0.407 nan 8.280 nan 0.000 0.554 171 H N 0.137 118.966 119.070 -0.402 0.000 2.384 171 H HA 0.121 4.677 4.556 0.000 0.000 0.300 171 H C 2.355 177.655 175.328 -0.046 0.000 1.057 171 H CA 0.751 56.619 56.048 -0.300 0.000 1.370 171 H CB 0.537 30.140 29.762 -0.264 0.000 1.417 171 H HN 0.188 nan 8.280 nan 0.000 0.527 172 I N 1.010 121.687 120.570 0.178 0.000 2.226 172 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 172 I C 2.208 178.431 176.117 0.176 0.000 1.100 172 I CA 1.000 62.437 61.300 0.228 0.000 1.374 172 I CB -0.168 37.904 38.000 0.120 0.000 1.057 172 I HN 0.338 nan 8.210 nan 0.000 0.413 173 Q N 0.981 120.840 119.800 0.097 0.000 2.170 173 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 173 Q C 2.123 178.146 176.000 0.039 0.000 0.976 173 Q CA 1.401 57.246 55.803 0.069 0.000 0.858 173 Q CB -0.245 28.529 28.738 0.060 0.000 0.907 173 Q HN 0.554 nan 8.270 nan 0.000 0.433 174 K N -0.556 119.827 120.400 -0.028 0.000 2.148 174 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 174 K C 1.974 178.483 176.600 -0.150 0.000 1.050 174 K CA 0.861 57.065 56.287 -0.138 0.000 0.942 174 K CB -0.090 32.243 32.500 -0.279 0.000 0.724 174 K HN 0.143 nan 8.250 nan 0.000 0.446 175 F N 0.861 120.820 119.950 0.016 0.000 2.187 175 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 175 F C 2.770 178.580 175.800 0.015 0.000 1.091 175 F CA 1.203 59.209 58.000 0.011 0.000 1.308 175 F CB -0.410 38.589 39.000 -0.002 0.000 1.030 175 F HN 0.085 nan 8.300 nan 0.000 0.487 176 T N -3.282 111.394 114.554 0.203 0.000 2.995 176 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 176 T C 1.370 176.120 174.700 0.083 0.000 1.091 176 T CA 1.225 63.398 62.100 0.122 0.000 1.128 176 T CB -0.397 68.527 68.868 0.093 0.000 0.891 176 T HN 0.038 nan 8.240 nan 0.000 0.492 177 D N 1.973 122.413 120.400 0.067 0.000 2.219 177 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 177 D C 1.790 178.116 176.300 0.043 0.000 0.970 177 D CA 0.842 54.866 54.000 0.041 0.000 0.851 177 D CB -0.234 40.578 40.800 0.019 0.000 0.943 177 D HN 0.757 nan 8.370 nan 0.000 0.488 178 I N -4.436 116.171 120.570 0.061 0.000 3.875 178 I HA 0.384 4.554 4.170 -0.000 0.000 0.329 178 I C 1.181 177.338 176.117 0.067 0.000 1.295 178 I CA 0.343 61.680 61.300 0.061 0.000 1.129 178 I CB 0.368 38.411 38.000 0.072 0.000 1.008 178 I HN -0.011 nan 8.210 nan 0.000 0.413 179 G N 1.076 109.918 108.800 0.069 0.000 2.184 179 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.206 179 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.206 179 G C 0.149 175.088 174.900 0.064 0.000 0.995 179 G CA -0.204 44.931 45.100 0.059 0.000 0.651 179 G HN 0.303 nan 8.290 nan 0.000 0.511 180 M N 1.277 120.929 119.600 0.087 0.000 2.228 180 M HA 0.489 4.969 4.480 -0.000 0.000 0.326 180 M C 0.351 176.686 176.300 0.058 0.000 1.122 180 M CA 0.336 55.678 55.300 0.070 0.000 1.161 180 M CB 1.152 33.801 32.600 0.082 0.000 1.437 180 M HN 0.112 nan 8.290 nan 0.000 0.465 181 S N 0.621 116.343 115.700 0.038 0.000 2.509 181 S HA 0.438 4.908 4.470 -0.000 0.000 0.297 181 S C -1.120 173.500 174.600 0.033 0.000 1.118 181 S CA -0.827 57.394 58.200 0.036 0.000 1.074 181 S CB 1.618 64.835 63.200 0.028 0.000 1.038 181 S HN 0.812 nan 8.310 nan 0.000 0.498 182 C N 3.558 122.881 119.300 0.039 0.000 2.345 182 C HA 0.753 5.213 4.460 -0.000 0.000 0.323 182 C C -0.737 174.284 174.990 0.051 0.000 1.276 182 C CA -0.670 58.372 59.018 0.041 0.000 1.543 182 C CB 0.180 27.944 27.740 0.041 0.000 2.211 182 C HN 0.841 nan 8.230 nan 0.000 0.493 183 K N 4.971 125.421 120.400 0.083 0.000 2.413 183 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 183 K C -0.875 175.808 176.600 0.139 0.000 0.946 183 K CA -0.245 56.094 56.287 0.088 0.000 0.823 183 K CB 1.239 33.779 32.500 0.067 0.000 1.109 183 K HN 0.789 nan 8.250 nan 0.000 0.427 184 I N 3.195 123.819 120.570 0.090 0.000 2.336 184 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 184 I C -0.391 175.786 176.117 0.101 0.000 0.991 184 I CA -0.514 60.840 61.300 0.090 0.000 1.227 184 I CB 1.160 39.180 38.000 0.034 0.000 1.366 184 I HN 0.767 nan 8.210 nan 0.000 0.466 185 A N 7.736 130.651 122.820 0.158 0.000 2.304 185 A HA 0.307 4.627 4.320 -0.000 0.000 0.271 185 A C 1.116 178.754 177.584 0.089 0.000 1.091 185 A CA -0.659 51.465 52.037 0.144 0.000 0.812 185 A CB 0.623 19.780 19.000 0.262 0.000 1.056 185 A HN 0.814 nan 8.150 nan 0.000 0.489 186 K N 1.440 121.882 120.400 0.069 0.000 2.209 186 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 186 K C 0.723 177.360 176.600 0.061 0.000 1.048 186 K CA 1.958 58.275 56.287 0.049 0.000 0.940 186 K CB -0.748 31.775 32.500 0.038 0.000 0.729 186 K HN 0.871 nan 8.250 nan 0.000 0.451 187 N N -0.011 118.745 118.700 0.093 0.000 2.515 187 N HA 0.015 4.755 4.740 -0.000 0.000 0.191 187 N C 0.934 176.527 175.510 0.138 0.000 1.182 187 N CA 0.420 53.539 53.050 0.116 0.000 0.879 187 N CB 0.169 38.738 38.487 0.137 0.000 0.984 187 N HN 0.355 nan 8.380 nan 0.000 0.453 188 G N 0.473 109.317 108.800 0.074 0.000 2.234 188 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 188 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 188 G C -0.225 174.639 174.900 -0.060 0.000 0.997 188 G CA -0.156 44.923 45.100 -0.036 0.000 0.623 188 G HN 0.518 nan 8.290 nan 0.000 0.514 189 N N -0.385 118.372 118.700 0.095 0.000 2.371 189 N HA 0.450 5.190 4.740 -0.000 0.000 0.243 189 N C -0.405 175.075 175.510 -0.051 0.000 1.287 189 N CA 0.448 53.496 53.050 -0.004 0.000 0.911 189 N CB 1.227 39.797 38.487 0.139 0.000 1.142 189 N HN 0.150 nan 8.380 nan 0.000 0.451 190 V N 1.746 121.487 119.914 -0.290 0.000 2.709 190 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 190 V C -1.439 174.473 176.094 -0.305 0.000 1.062 190 V CA -0.705 61.501 62.300 -0.158 0.000 0.901 190 V CB 1.241 32.962 31.823 -0.170 0.000 1.003 190 V HN 0.520 nan 8.190 nan 0.000 0.425 191 Y N 4.300 124.609 120.300 0.015 0.000 2.326 191 Y HA 0.681 5.231 4.550 -0.000 0.000 0.331 191 Y C -0.234 175.645 175.900 -0.036 0.000 0.962 191 Y CA -0.711 57.413 58.100 0.039 0.000 1.167 191 Y CB 1.620 40.125 38.460 0.075 0.000 1.148 191 Y HN 0.409 nan 8.280 nan 0.000 0.463 192 L N 5.483 126.705 121.223 -0.001 0.000 2.307 192 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 192 L C -0.659 176.188 176.870 -0.038 0.000 1.023 192 L CA -0.635 54.162 54.840 -0.073 0.000 0.810 192 L CB 1.426 43.321 42.059 -0.274 0.000 1.231 192 L HN 0.658 nan 8.230 nan 0.000 0.423 193 D N 4.084 124.481 120.400 -0.005 0.000 2.581 193 D HA 0.658 5.298 4.640 -0.000 0.000 0.232 193 D C -0.944 175.364 176.300 0.013 0.000 1.143 193 D CA -0.461 53.545 54.000 0.010 0.000 0.881 193 D CB 3.318 44.135 40.800 0.029 0.000 1.500 193 D HN 0.453 nan 8.370 nan 0.000 0.458 194 I N -0.745 119.836 120.570 0.019 0.000 2.882 194 I HA 0.221 4.391 4.170 -0.000 0.000 0.298 194 I C -1.206 174.926 176.117 0.025 0.000 1.462 194 I CA -0.906 60.410 61.300 0.026 0.000 1.000 194 I CB 2.402 40.423 38.000 0.036 0.000 1.340 194 I HN 0.385 nan 8.210 nan 0.000 0.462 195 K N 5.208 125.622 120.400 0.024 0.000 2.448 195 K HA 0.216 4.536 4.320 -0.000 0.000 0.278 195 K C -0.390 176.223 176.600 0.022 0.000 1.009 195 K CA -0.132 56.167 56.287 0.021 0.000 0.995 195 K CB 0.616 33.127 32.500 0.018 0.000 0.917 195 K HN 0.494 nan 8.250 nan 0.000 0.481 196 R N 1.868 122.379 120.500 0.019 0.000 2.537 196 R HA 0.086 4.426 4.340 -0.000 0.000 0.280 196 R C -0.577 175.730 176.300 0.012 0.000 1.058 196 R CA 0.254 56.364 56.100 0.017 0.000 1.057 196 R CB 0.716 31.024 30.300 0.014 0.000 0.973 196 R HN 0.852 nan 8.270 nan 0.000 0.438 197 S N 0.263 115.969 115.700 0.011 0.000 2.597 197 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 197 S C 0.213 174.816 174.600 0.006 0.000 1.132 197 S CA -0.475 57.729 58.200 0.007 0.000 0.835 197 S CB 1.198 64.404 63.200 0.011 0.000 1.092 197 S HN 0.518 nan 8.310 nan 0.000 0.457 198 A N 1.250 124.071 122.820 0.002 0.000 1.908 198 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 198 A C 1.768 179.355 177.584 0.006 0.000 1.181 198 A CA 2.231 54.268 52.037 -0.001 0.000 0.627 198 A CB -1.255 17.743 19.000 -0.003 0.000 0.818 198 A HN 0.908 nan 8.150 nan 0.000 0.445 199 E N 0.476 120.682 120.200 0.010 0.000 2.051 199 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 199 E C 1.876 178.490 176.600 0.023 0.000 0.991 199 E CA 1.429 57.838 56.400 0.015 0.000 0.799 199 E CB -0.267 29.442 29.700 0.015 0.000 0.748 199 E HN 0.573 nan 8.360 nan 0.000 0.449 200 N N 0.183 118.899 118.700 0.026 0.000 2.188 200 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 200 N C 1.790 177.326 175.510 0.044 0.000 1.018 200 N CA 0.784 53.857 53.050 0.038 0.000 0.858 200 N CB -0.094 38.415 38.487 0.036 0.000 0.989 200 N HN 0.191 nan 8.380 nan 0.000 0.426 201 I N 0.767 121.356 120.570 0.031 0.000 2.202 201 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 201 I C 2.339 178.473 176.117 0.027 0.000 1.091 201 I CA 1.059 62.376 61.300 0.028 0.000 1.368 201 I CB -0.173 37.831 38.000 0.006 0.000 1.058 201 I HN 0.093 nan 8.210 nan 0.000 0.410 202 E N 1.413 121.625 120.200 0.020 0.000 2.058 202 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 202 E C 2.133 178.756 176.600 0.038 0.000 0.997 202 E CA 1.759 58.171 56.400 0.020 0.000 0.801 202 E CB -0.143 29.566 29.700 0.014 0.000 0.746 202 E HN 0.423 nan 8.360 nan 0.000 0.450 203 A N 0.034 122.883 122.820 0.047 0.000 1.877 203 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 203 A C 2.510 180.155 177.584 0.101 0.000 1.186 203 A CA 1.711 53.785 52.037 0.061 0.000 0.620 203 A CB -0.872 18.162 19.000 0.058 0.000 0.822 203 A HN 0.212 nan 8.150 nan 0.000 0.443 204 V N 0.201 120.194 119.914 0.132 0.000 2.295 204 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 204 V C 2.429 178.679 176.094 0.259 0.000 1.049 204 V CA 2.140 64.580 62.300 0.233 0.000 1.024 204 V CB -0.659 31.276 31.823 0.186 0.000 0.648 204 V HN 0.575 nan 8.190 nan 0.000 0.447 205 I N -0.213 120.436 120.570 0.132 0.000 2.394 205 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 205 I C 2.483 178.666 176.117 0.109 0.000 1.136 205 I CA 1.616 62.948 61.300 0.054 0.000 1.425 205 I CB -0.551 37.397 38.000 -0.085 0.000 1.079 205 I HN 0.332 nan 8.210 nan 0.000 0.425 206 T N 0.432 115.040 114.554 0.090 0.000 2.746 206 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 206 T C 2.030 176.766 174.700 0.060 0.000 1.039 206 T CA 1.180 63.325 62.100 0.074 0.000 1.142 206 T CB -0.216 68.678 68.868 0.043 0.000 0.866 206 T HN 0.101 nan 8.240 nan 0.000 0.444 207 V N 1.753 121.692 119.914 0.041 0.000 2.295 207 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 207 V C 2.904 178.923 176.094 -0.126 0.000 1.049 207 V CA 1.722 63.953 62.300 -0.115 0.000 1.024 207 V CB -1.216 30.447 31.823 -0.266 0.000 0.648 207 V HN 0.524 nan 8.190 nan 0.000 0.447 208 A N 0.736 123.648 122.820 0.153 0.000 1.940 208 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 208 A C 2.524 180.332 177.584 0.374 0.000 1.176 208 A CA 2.401 54.640 52.037 0.337 0.000 0.631 208 A CB -0.744 18.545 19.000 0.482 0.000 0.814 208 A HN 0.708 nan 8.150 nan 0.000 0.446 209 S N -0.278 115.641 115.700 0.366 0.000 2.428 209 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 209 S C 1.269 175.933 174.600 0.107 0.000 1.014 209 S CA 1.190 59.588 58.200 0.330 0.000 0.957 209 S CB -0.311 63.054 63.200 0.275 0.000 0.784 209 S HN 0.694 nan 8.310 nan 0.000 0.499 210 E N 0.410 120.635 120.200 0.042 0.000 2.481 210 E HA 0.532 4.882 4.350 -0.000 0.000 0.198 210 E C -0.712 175.850 176.600 -0.064 0.000 1.027 210 E CA -0.181 56.210 56.400 -0.015 0.000 0.900 210 E CB 0.322 30.009 29.700 -0.022 0.000 0.993 210 E HN 0.298 nan 8.360 nan 0.000 0.482 211 L N 0.000 121.154 121.223 -0.115 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.672 54.840 -0.280 0.000 0.813 211 L CB 0.000 41.942 42.059 -0.195 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502