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 1i9r_1_B DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SNREASSQAP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL 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 119 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.514 175.510 0.006 0.000 1.280 119 N CA 0.000 53.051 53.050 0.002 0.000 0.885 119 N CB 0.000 38.489 38.487 0.003 0.000 1.341 120 P HA 0.253 nan 4.420 nan 0.000 0.280 120 P C -0.919 176.393 177.300 0.020 0.000 1.300 120 P CA 0.250 63.359 63.100 0.016 0.000 0.785 120 P CB 0.555 32.267 31.700 0.020 0.000 0.874 121 Q N 2.718 122.532 119.800 0.024 0.000 2.296 121 Q HA 0.286 4.626 4.340 -0.000 0.000 0.262 121 Q C -0.201 175.829 176.000 0.050 0.000 0.981 121 Q CA -0.129 55.693 55.803 0.032 0.000 0.905 121 Q CB 1.075 29.833 28.738 0.032 0.000 1.186 121 Q HN 0.492 nan 8.270 nan 0.000 0.399 122 I N 2.241 122.850 120.570 0.066 0.000 2.328 122 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 122 I C -0.284 175.911 176.117 0.130 0.000 1.012 122 I CA -0.019 61.343 61.300 0.104 0.000 1.195 122 I CB 1.443 39.535 38.000 0.153 0.000 1.350 122 I HN 0.680 nan 8.210 nan 0.000 0.464 123 A N 5.031 127.918 122.820 0.112 0.000 2.602 123 A HA 1.003 5.323 4.320 -0.000 0.000 0.290 123 A C -1.625 176.015 177.584 0.093 0.000 1.114 123 A CA -0.529 51.584 52.037 0.125 0.000 0.683 123 A CB 1.853 20.935 19.000 0.136 0.000 1.281 123 A HN 0.857 nan 8.150 nan 0.000 0.416 124 A N 0.493 123.362 122.820 0.082 0.000 2.500 124 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 124 A C -1.572 176.030 177.584 0.031 0.000 1.048 124 A CA -0.257 51.802 52.037 0.037 0.000 0.791 124 A CB 0.666 19.608 19.000 -0.097 0.000 1.309 124 A HN 1.631 nan 8.150 nan 0.000 0.397 125 H N 1.263 120.376 119.070 0.071 0.000 2.646 125 H HA 0.663 5.218 4.556 -0.000 0.000 0.328 125 H C -0.545 174.873 175.328 0.150 0.000 0.998 125 H CA -0.088 56.021 56.048 0.101 0.000 1.225 125 H CB 1.537 31.444 29.762 0.242 0.000 1.457 125 H HN 1.045 nan 8.280 nan 0.000 0.505 126 V N 3.035 122.772 119.914 -0.294 0.000 2.769 126 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 126 V C -0.493 175.659 176.094 0.097 0.000 1.061 126 V CA -1.026 61.247 62.300 -0.045 0.000 0.931 126 V CB 1.678 33.477 31.823 -0.041 0.000 1.010 126 V HN 0.517 nan 8.190 nan 0.000 0.433 127 I N 3.367 124.088 120.570 0.251 0.000 2.440 127 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 127 I C 1.027 177.393 176.117 0.415 0.000 0.995 127 I CA 0.182 61.683 61.300 0.335 0.000 1.306 127 I CB 1.632 39.790 38.000 0.263 0.000 1.407 127 I HN 1.039 nan 8.210 nan 0.000 0.501 128 S N 4.027 119.959 115.700 0.387 0.000 2.563 128 S HA 0.282 4.752 4.470 -0.000 0.000 0.284 128 S C -0.181 174.478 174.600 0.099 0.000 1.331 128 S CA -0.305 57.959 58.200 0.106 0.000 1.047 128 S CB 0.549 63.855 63.200 0.177 0.000 0.859 128 S HN 0.609 nan 8.310 nan 0.000 0.514 129 E N 0.962 121.093 120.200 -0.116 0.000 2.281 129 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 129 E C -0.332 176.013 176.600 -0.425 0.000 0.893 129 E CA -0.444 55.798 56.400 -0.263 0.000 0.798 129 E CB 1.568 31.175 29.700 -0.155 0.000 1.245 129 E HN 0.990 nan 8.360 nan 0.000 0.410 130 A N 3.096 125.426 122.820 -0.817 0.000 2.406 130 A HA 0.572 4.892 4.320 -0.000 0.000 0.243 130 A C -0.134 177.318 177.584 -0.220 0.000 1.082 130 A CA 0.398 52.129 52.037 -0.509 0.000 0.786 130 A CB 0.521 19.230 19.000 -0.486 0.000 1.029 130 A HN 0.704 nan 8.150 nan 0.000 0.495 131 S N -0.517 115.113 115.700 -0.116 0.000 2.563 131 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 131 S C 0.375 174.943 174.600 -0.054 0.000 1.155 131 S CA 0.100 58.248 58.200 -0.087 0.000 0.928 131 S CB 0.926 64.073 63.200 -0.088 0.000 1.107 131 S HN 1.236 nan 8.310 nan 0.000 0.462 132 S N 2.388 118.060 115.700 -0.047 0.000 2.453 132 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 132 S C 0.969 175.551 174.600 -0.030 0.000 1.005 132 S CA 0.359 58.539 58.200 -0.033 0.000 0.949 132 S CB -0.469 62.712 63.200 -0.030 0.000 0.774 132 S HN 0.720 nan 8.310 nan 0.000 0.510 133 K N 2.577 122.956 120.400 -0.035 0.000 2.370 133 K HA 0.074 4.394 4.320 -0.000 0.000 0.263 133 K C -0.039 176.543 176.600 -0.029 0.000 0.983 133 K CA 0.703 56.970 56.287 -0.033 0.000 0.873 133 K CB -0.250 32.227 32.500 -0.038 0.000 0.979 133 K HN 0.229 nan 8.250 nan 0.000 0.529 134 T N 1.214 115.751 114.554 -0.028 0.000 2.977 134 T HA 0.532 4.882 4.350 -0.000 0.000 0.346 134 T C -0.851 173.832 174.700 -0.027 0.000 1.140 134 T CA -0.892 61.193 62.100 -0.025 0.000 1.040 134 T CB 0.411 69.266 68.868 -0.022 0.000 1.046 134 T HN 0.597 nan 8.240 nan 0.000 0.494 135 T N -1.455 113.082 114.554 -0.028 0.000 2.749 135 T HA 0.460 4.810 4.350 -0.000 0.000 0.310 135 T C 0.741 175.425 174.700 -0.026 0.000 1.496 135 T CA -0.631 61.452 62.100 -0.027 0.000 1.006 135 T CB 1.305 70.155 68.868 -0.030 0.000 1.457 135 T HN 0.268 nan 8.240 nan 0.000 0.497 136 S N -0.831 114.855 115.700 -0.023 0.000 2.540 136 S HA 0.270 4.740 4.470 -0.000 0.000 0.218 136 S C 0.692 175.283 174.600 -0.016 0.000 0.977 136 S CA 0.037 58.215 58.200 -0.036 0.000 0.918 136 S CB 0.082 63.252 63.200 -0.050 0.000 0.806 136 S HN 1.045 nan 8.310 nan 0.000 0.496 137 V N 3.859 123.783 119.914 0.017 0.000 2.455 137 V HA 0.446 4.566 4.120 -0.000 0.000 0.273 137 V C -0.415 175.695 176.094 0.026 0.000 1.045 137 V CA -0.880 61.465 62.300 0.076 0.000 0.976 137 V CB 0.205 32.074 31.823 0.076 0.000 0.993 137 V HN 0.459 nan 8.190 nan 0.000 0.475 138 L N 6.944 128.183 121.223 0.028 0.000 2.397 138 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 138 L C 0.593 177.301 176.870 -0.270 0.000 1.148 138 L CA -0.299 54.450 54.840 -0.152 0.000 0.825 138 L CB 0.600 42.509 42.059 -0.251 0.000 1.117 138 L HN 0.585 nan 8.230 nan 0.000 0.456 139 Q N 1.294 120.802 119.800 -0.487 0.000 2.256 139 Q HA 0.386 4.726 4.340 -0.000 0.000 0.232 139 Q C -1.335 174.078 176.000 -0.979 0.000 0.965 139 Q CA -0.121 55.423 55.803 -0.431 0.000 0.908 139 Q CB 1.812 30.411 28.738 -0.231 0.000 1.209 139 Q HN 0.499 nan 8.270 nan 0.000 0.489 140 W N -0.861 120.478 121.300 0.066 0.000 3.296 140 W HA 0.621 5.281 4.660 -0.000 0.000 0.314 140 W C -1.018 175.508 176.519 0.011 0.000 1.238 140 W CA -0.715 56.674 57.345 0.074 0.000 1.193 140 W CB 1.439 30.982 29.460 0.138 0.000 1.383 140 W HN 0.642 nan 8.180 nan 0.000 0.545 141 A N 0.820 123.760 122.820 0.199 0.000 2.386 141 A HA 0.632 4.952 4.320 -0.000 0.000 0.311 141 A C -0.701 176.852 177.584 -0.052 0.000 1.068 141 A CA -0.742 51.322 52.037 0.045 0.000 0.743 141 A CB 1.615 20.621 19.000 0.009 0.000 1.258 141 A HN 0.714 nan 8.150 nan 0.000 0.429 142 E N 1.315 121.375 120.200 -0.235 0.000 2.325 142 E HA 0.147 4.497 4.350 -0.000 0.000 0.295 142 E C 0.175 176.288 176.600 -0.812 0.000 1.461 142 E CA -0.027 55.947 56.400 -0.710 0.000 1.698 142 E CB -0.290 29.010 29.700 -0.666 0.000 1.496 142 E HN 0.619 nan 8.360 nan 0.000 0.474 143 K N -1.076 119.162 120.400 -0.270 0.000 2.158 143 K HA 0.722 5.042 4.320 -0.000 0.000 0.243 143 K C 0.838 177.631 176.600 0.322 0.000 1.079 143 K CA -0.653 55.666 56.287 0.054 0.000 0.920 143 K CB -0.007 32.524 32.500 0.051 0.000 1.400 143 K HN 0.090 nan 8.250 nan 0.000 0.561 144 G N 0.306 109.256 108.800 0.250 0.000 2.546 144 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.346 144 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.346 144 G C -0.684 174.411 174.900 0.325 0.000 1.334 144 G CA 0.704 45.961 45.100 0.261 0.000 0.925 144 G HN 0.691 nan 8.290 nan 0.000 0.537 145 Y N 2.160 122.580 120.300 0.200 0.000 2.603 145 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 145 Y C 1.137 177.165 175.900 0.214 0.000 1.272 145 Y CA -0.229 57.951 58.100 0.133 0.000 1.891 145 Y CB -0.859 37.655 38.460 0.090 0.000 1.910 145 Y HN 0.596 nan 8.280 nan 0.000 0.432 146 Y N -0.046 120.402 120.300 0.247 0.000 2.612 146 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 146 Y C -0.564 175.474 175.900 0.230 0.000 1.227 146 Y CA -1.158 57.116 58.100 0.290 0.000 1.356 146 Y CB 0.827 39.393 38.460 0.178 0.000 1.534 146 Y HN 0.019 nan 8.280 nan 0.000 0.576 147 T N 2.249 117.068 114.554 0.441 0.000 2.933 147 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 147 T C -1.564 173.351 174.700 0.359 0.000 1.092 147 T CA -0.514 61.716 62.100 0.216 0.000 1.008 147 T CB 1.341 70.347 68.868 0.231 0.000 1.102 147 T HN 0.709 nan 8.240 nan 0.000 0.469 148 M N 3.107 122.846 119.600 0.232 0.000 2.571 148 M HA 0.246 4.726 4.480 -0.000 0.000 0.179 148 M C 1.000 177.373 176.300 0.122 0.000 1.009 148 M CA -0.335 55.092 55.300 0.211 0.000 0.864 148 M CB 0.315 33.121 32.600 0.344 0.000 3.064 148 M HN 0.535 nan 8.290 nan 0.000 0.364 149 S N 1.688 117.439 115.700 0.085 0.000 2.420 149 S HA -0.017 4.453 4.470 -0.000 0.000 0.237 149 S C 0.578 175.209 174.600 0.053 0.000 1.023 149 S CA 1.498 59.733 58.200 0.058 0.000 0.991 149 S CB -0.811 62.424 63.200 0.058 0.000 0.792 149 S HN 0.897 nan 8.310 nan 0.000 0.488 150 N N -0.460 118.275 118.700 0.058 0.000 3.576 150 N HA 0.110 4.850 4.740 -0.000 0.000 0.264 150 N C -1.091 174.443 175.510 0.040 0.000 1.356 150 N CA -0.449 52.629 53.050 0.046 0.000 0.797 150 N CB -0.612 37.898 38.487 0.039 0.000 1.568 150 N HN -0.001 nan 8.380 nan 0.000 0.405 151 N N -0.708 118.011 118.700 0.032 0.000 2.571 151 N HA 0.071 4.811 4.740 -0.000 0.000 0.189 151 N C 0.356 175.880 175.510 0.023 0.000 1.154 151 N CA -0.012 53.052 53.050 0.024 0.000 0.907 151 N CB 0.009 38.508 38.487 0.019 0.000 0.977 151 N HN 0.276 nan 8.380 nan 0.000 0.449 152 L N 0.284 121.528 121.223 0.034 0.000 2.395 152 L HA 0.158 4.498 4.340 -0.000 0.000 0.218 152 L C 0.466 177.360 176.870 0.041 0.000 1.130 152 L CA 0.731 55.598 54.840 0.045 0.000 0.826 152 L CB -0.479 41.617 42.059 0.060 0.000 0.941 152 L HN 0.001 nan 8.230 nan 0.000 0.451 153 V N -1.027 118.902 119.914 0.025 0.000 2.760 153 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 153 V C -0.602 175.481 176.094 -0.019 0.000 1.077 153 V CA -0.378 61.916 62.300 -0.010 0.000 0.910 153 V CB 2.451 34.268 31.823 -0.011 0.000 1.008 153 V HN 0.356 nan 8.190 nan 0.000 0.424 154 T N 4.714 119.242 114.554 -0.043 0.000 2.952 154 T HA 0.472 4.822 4.350 -0.000 0.000 0.305 154 T C -0.959 173.710 174.700 -0.053 0.000 1.064 154 T CA -0.507 61.572 62.100 -0.035 0.000 1.008 154 T CB 1.459 70.314 68.868 -0.021 0.000 1.078 154 T HN 0.676 nan 8.240 nan 0.000 0.459 155 L N 4.918 126.113 121.223 -0.047 0.000 2.356 155 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 155 L C 0.550 177.417 176.870 -0.005 0.000 1.132 155 L CA -0.385 54.433 54.840 -0.037 0.000 0.923 155 L CB -0.166 41.870 42.059 -0.039 0.000 1.278 155 L HN 0.824 nan 8.230 nan 0.000 0.436 156 E N 3.110 123.311 120.200 0.002 0.000 2.242 156 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 156 E C 0.045 176.657 176.600 0.021 0.000 1.002 156 E CA -0.675 55.727 56.400 0.004 0.000 0.841 156 E CB 1.117 30.811 29.700 -0.011 0.000 1.109 156 E HN 0.624 nan 8.360 nan 0.000 0.394 157 N N 0.874 119.579 118.700 0.009 0.000 2.815 157 N HA -0.230 4.510 4.740 -0.000 0.000 0.247 157 N C 0.812 176.342 175.510 0.034 0.000 1.030 157 N CA 1.547 54.601 53.050 0.007 0.000 0.881 157 N CB -1.080 37.400 38.487 -0.012 0.000 1.134 157 N HN 1.009 nan 8.380 nan 0.000 0.582 158 G N -0.723 108.119 108.800 0.070 0.000 2.187 158 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.261 158 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.261 158 G C 0.880 175.900 174.900 0.201 0.000 1.000 158 G CA 1.303 46.476 45.100 0.121 0.000 0.718 158 G HN 0.530 nan 8.290 nan 0.000 0.519 159 K N -0.740 119.781 120.400 0.201 0.000 2.380 159 K HA 0.164 4.484 4.320 -0.000 0.000 0.200 159 K C 1.205 178.011 176.600 0.343 0.000 1.201 159 K CA 0.915 57.342 56.287 0.233 0.000 0.916 159 K CB 0.137 32.666 32.500 0.049 0.000 1.187 159 K HN 0.687 nan 8.250 nan 0.000 0.498 160 Q N 0.720 120.658 119.800 0.231 0.000 2.668 160 Q HA 0.497 4.837 4.340 -0.000 0.000 0.298 160 Q C -1.150 174.931 176.000 0.136 0.000 1.071 160 Q CA -0.810 55.148 55.803 0.259 0.000 0.789 160 Q CB 1.670 30.507 28.738 0.165 0.000 1.497 160 Q HN 0.057 nan 8.270 nan 0.000 0.460 161 L N 0.997 122.252 121.223 0.054 0.000 2.333 161 L HA 0.528 4.868 4.340 -0.000 0.000 0.280 161 L C -0.562 176.246 176.870 -0.103 0.000 1.004 161 L CA -0.479 54.273 54.840 -0.145 0.000 0.820 161 L CB 2.238 44.038 42.059 -0.432 0.000 1.247 161 L HN 0.690 nan 8.230 nan 0.000 0.416 162 T N 2.432 116.926 114.554 -0.099 0.000 2.856 162 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 162 T C -0.459 174.172 174.700 -0.115 0.000 1.008 162 T CA -0.484 61.562 62.100 -0.090 0.000 0.997 162 T CB 2.062 70.897 68.868 -0.054 0.000 0.992 162 T HN 0.353 nan 8.240 nan 0.000 0.454 163 V N 1.318 121.151 119.914 -0.136 0.000 2.715 163 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 163 V C 0.521 176.590 176.094 -0.041 0.000 1.054 163 V CA -0.845 61.381 62.300 -0.123 0.000 0.928 163 V CB 1.934 33.574 31.823 -0.306 0.000 1.007 163 V HN 0.803 nan 8.190 nan 0.000 0.437 164 K N 1.119 121.524 120.400 0.010 0.000 2.334 164 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 164 K C 0.394 177.030 176.600 0.059 0.000 1.045 164 K CA 0.130 56.433 56.287 0.027 0.000 1.004 164 K CB 0.440 32.956 32.500 0.026 0.000 0.837 164 K HN 0.582 nan 8.250 nan 0.000 0.510 165 R N 2.555 123.123 120.500 0.112 0.000 2.338 165 R HA 0.078 4.418 4.340 -0.000 0.000 0.317 165 R C -0.012 176.412 176.300 0.206 0.000 0.968 165 R CA -0.370 55.813 56.100 0.138 0.000 0.849 165 R CB 1.335 31.716 30.300 0.135 0.000 1.128 165 R HN 0.146 nan 8.270 nan 0.000 0.448 166 Q N 1.737 121.623 119.800 0.142 0.000 2.540 166 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 166 Q C 0.004 176.125 176.000 0.201 0.000 1.084 166 Q CA 0.062 55.965 55.803 0.166 0.000 0.956 166 Q CB 0.772 29.570 28.738 0.099 0.000 1.303 166 Q HN 0.723 nan 8.270 nan 0.000 0.509 167 G N -0.057 108.879 108.800 0.227 0.000 2.369 167 G HA2 0.182 4.142 3.960 -0.000 0.000 0.293 167 G HA3 0.182 4.142 3.960 -0.000 0.000 0.293 167 G C -1.845 173.124 174.900 0.116 0.000 1.301 167 G CA -0.868 44.282 45.100 0.084 0.000 0.913 167 G HN 0.455 nan 8.290 nan 0.000 0.540 168 L N -0.153 121.027 121.223 -0.071 0.000 2.357 168 L HA 0.851 5.191 4.340 -0.000 0.000 0.273 168 L C -0.589 176.216 176.870 -0.108 0.000 1.080 168 L CA -0.705 54.156 54.840 0.035 0.000 0.803 168 L CB 0.839 42.902 42.059 0.006 0.000 1.174 168 L HN 0.623 nan 8.230 nan 0.000 0.443 169 Y N 1.565 121.958 120.300 0.154 0.000 2.552 169 Y HA 0.260 4.809 4.550 -0.000 0.000 0.337 169 Y C -0.855 175.195 175.900 0.251 0.000 1.094 169 Y CA -0.849 57.352 58.100 0.168 0.000 1.028 169 Y CB 1.623 40.154 38.460 0.119 0.000 1.321 169 Y HN 0.403 nan 8.280 nan 0.000 0.456 170 Y N 4.056 124.532 120.300 0.293 0.000 2.367 170 Y HA 0.690 5.240 4.550 -0.000 0.000 0.342 170 Y C -1.004 175.105 175.900 0.348 0.000 0.979 170 Y CA -1.239 57.025 58.100 0.272 0.000 1.161 170 Y CB 0.284 38.862 38.460 0.197 0.000 1.155 170 Y HN 0.486 nan 8.280 nan 0.000 0.503 171 I N 8.314 128.759 120.570 -0.208 0.000 2.493 171 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 171 I C -1.112 174.877 176.117 -0.214 0.000 0.998 171 I CA -1.048 60.163 61.300 -0.149 0.000 1.137 171 I CB 1.397 39.377 38.000 -0.033 0.000 1.310 171 I HN 0.663 nan 8.210 nan 0.000 0.445 172 Y N 3.843 124.010 120.300 -0.222 0.000 2.655 172 Y HA 0.905 5.455 4.550 -0.000 0.000 0.336 172 Y C -1.249 174.645 175.900 -0.010 0.000 1.154 172 Y CA -1.461 56.544 58.100 -0.157 0.000 1.055 172 Y CB 1.644 40.020 38.460 -0.139 0.000 1.295 172 Y HN 0.557 nan 8.280 nan 0.000 0.465 173 A N 2.150 125.026 122.820 0.095 0.000 2.500 173 A HA 0.433 4.753 4.320 -0.000 0.000 0.288 173 A C -1.861 175.739 177.584 0.027 0.000 1.045 173 A CA -0.673 51.387 52.037 0.039 0.000 0.830 173 A CB 1.730 20.661 19.000 -0.115 0.000 1.337 173 A HN 0.699 nan 8.150 nan 0.000 0.400 174 Q N 1.444 121.328 119.800 0.140 0.000 2.257 174 Q HA 0.642 4.982 4.340 -0.000 0.000 0.255 174 Q C -1.446 174.704 176.000 0.250 0.000 0.920 174 Q CA -0.250 55.647 55.803 0.156 0.000 0.927 174 Q CB 1.846 30.749 28.738 0.275 0.000 1.229 174 Q HN 0.644 nan 8.270 nan 0.000 0.433 175 V N 2.914 122.974 119.914 0.243 0.000 2.612 175 V HA 0.311 4.431 4.120 -0.000 0.000 0.301 175 V C -0.194 176.041 176.094 0.236 0.000 1.059 175 V CA -0.604 61.845 62.300 0.249 0.000 0.886 175 V CB 2.059 34.036 31.823 0.257 0.000 1.007 175 V HN 0.873 nan 8.190 nan 0.000 0.426 176 T N 4.564 119.215 114.554 0.162 0.000 2.888 176 T HA 0.897 5.247 4.350 -0.000 0.000 0.284 176 T C -0.862 173.815 174.700 -0.039 0.000 1.017 176 T CA -0.384 61.736 62.100 0.033 0.000 1.022 176 T CB 1.456 70.304 68.868 -0.033 0.000 1.013 176 T HN 0.716 nan 8.240 nan 0.000 0.465 177 F N 0.484 120.197 119.950 -0.395 0.000 2.664 177 F HA 0.842 5.369 4.527 -0.000 0.000 0.317 177 F C -1.126 174.452 175.800 -0.370 0.000 1.108 177 F CA -1.722 56.002 58.000 -0.460 0.000 0.957 177 F CB 0.811 39.323 39.000 -0.814 0.000 1.365 177 F HN 0.763 nan 8.300 nan 0.000 0.475 178 c N 2.064 120.531 118.600 -0.221 0.000 2.481 178 c HA 0.893 5.463 4.570 -0.000 0.000 0.324 178 c C -0.472 173.562 174.090 -0.094 0.000 1.170 178 c CA 0.582 56.757 56.329 -0.256 0.000 1.361 178 c CB 0.452 42.839 42.510 -0.205 0.000 1.977 178 c HN 1.228 nan 8.230 nan 0.000 0.459 179 S N 4.915 120.555 115.700 -0.100 0.000 2.873 179 S HA 0.625 5.095 4.470 -0.000 0.000 0.303 179 S C -1.470 173.088 174.600 -0.070 0.000 1.222 179 S CA -0.652 57.514 58.200 -0.057 0.000 0.923 179 S CB 1.246 64.441 63.200 -0.009 0.000 1.286 179 S HN 0.850 nan 8.310 nan 0.000 0.571 180 N N -0.520 118.120 118.700 -0.100 0.000 2.405 180 N HA 0.371 5.111 4.740 -0.000 0.000 0.285 180 N C 0.791 176.310 175.510 0.015 0.000 1.262 180 N CA -0.589 52.437 53.050 -0.039 0.000 0.773 180 N CB 2.331 40.791 38.487 -0.044 0.000 1.490 180 N HN 0.790 nan 8.380 nan 0.000 0.486 181 R N 0.944 121.478 120.500 0.057 0.000 2.078 181 R HA -0.047 4.293 4.340 -0.000 0.000 0.224 181 R C 1.456 177.804 176.300 0.081 0.000 1.149 181 R CA 1.429 57.591 56.100 0.104 0.000 0.916 181 R CB -0.715 29.628 30.300 0.071 0.000 0.821 181 R HN 0.457 nan 8.270 nan 0.000 0.434 182 E N 1.036 121.261 120.200 0.042 0.000 2.107 182 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 182 E C 1.795 178.401 176.600 0.011 0.000 0.982 182 E CA 1.369 57.788 56.400 0.032 0.000 0.809 182 E CB -0.402 29.311 29.700 0.021 0.000 0.756 182 E HN 0.480 nan 8.360 nan 0.000 0.459 183 A N 0.157 122.970 122.820 -0.013 0.000 2.371 183 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 183 A C 2.515 180.077 177.584 -0.036 0.000 1.456 183 A CA 2.881 54.898 52.037 -0.034 0.000 0.945 183 A CB -1.486 17.477 19.000 -0.062 0.000 0.769 183 A HN 0.341 nan 8.150 nan 0.000 0.531 184 S N -2.293 113.356 115.700 -0.084 0.000 2.446 184 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 184 S C 1.610 176.223 174.600 0.021 0.000 1.016 184 S CA 1.265 59.432 58.200 -0.055 0.000 0.943 184 S CB -0.308 62.820 63.200 -0.120 0.000 0.786 184 S HN 0.818 nan 8.310 nan 0.000 0.508 185 S N 0.679 116.405 115.700 0.043 0.000 4.157 185 S HA -0.459 4.011 4.470 -0.000 0.000 0.538 185 S C 1.031 175.772 174.600 0.235 0.000 1.476 185 S CA 2.861 61.163 58.200 0.171 0.000 3.851 185 S CB -1.521 61.733 63.200 0.089 0.000 1.659 185 S HN 0.896 nan 8.310 nan 0.000 0.454 186 Q N 0.004 119.880 119.800 0.126 0.000 2.046 186 Q HA -0.192 4.148 4.340 -0.000 0.000 0.437 186 Q C 0.433 176.491 176.000 0.095 0.000 0.778 186 Q CA 1.873 57.735 55.803 0.099 0.000 0.836 186 Q CB -1.653 27.143 28.738 0.096 0.000 3.591 186 Q HN 1.708 nan 8.270 nan 0.000 0.849 187 A N 0.452 123.314 122.820 0.069 0.000 2.378 187 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 187 A C -2.177 175.381 177.584 -0.043 0.000 1.250 187 A CA -0.861 51.184 52.037 0.014 0.000 0.915 187 A CB -0.068 18.928 19.000 -0.007 0.000 1.402 187 A HN 0.703 nan 8.150 nan 0.000 0.502 188 P HA 0.133 nan 4.420 nan 0.000 0.280 188 P C -0.879 176.299 177.300 -0.203 0.000 1.278 188 P CA 0.093 63.068 63.100 -0.208 0.000 0.787 188 P CB 0.264 31.907 31.700 -0.097 0.000 1.163 189 F N 1.352 121.088 119.950 -0.356 0.000 2.311 189 F HA 0.424 4.951 4.527 -0.000 0.000 0.371 189 F C -0.329 175.289 175.800 -0.303 0.000 1.083 189 F CA -1.284 56.506 58.000 -0.349 0.000 1.113 189 F CB -0.404 38.192 39.000 -0.674 0.000 1.349 189 F HN 0.070 nan 8.300 nan 0.000 0.470 190 I N 4.378 124.642 120.570 -0.510 0.000 2.437 190 I HA 0.872 5.042 4.170 -0.000 0.000 0.298 190 I C -0.897 174.931 176.117 -0.482 0.000 0.984 190 I CA -0.456 60.650 61.300 -0.323 0.000 1.214 190 I CB 1.360 39.251 38.000 -0.182 0.000 1.365 190 I HN 0.549 nan 8.210 nan 0.000 0.469 191 A N 4.631 127.313 122.820 -0.230 0.000 2.355 191 A HA 0.909 5.229 4.320 -0.000 0.000 0.324 191 A C -0.689 176.821 177.584 -0.123 0.000 1.117 191 A CA -0.516 51.414 52.037 -0.177 0.000 0.785 191 A CB 1.040 20.058 19.000 0.029 0.000 1.254 191 A HN 0.854 nan 8.150 nan 0.000 0.453 192 S N 1.452 117.060 115.700 -0.154 0.000 2.547 192 S HA 0.539 5.009 4.470 -0.000 0.000 0.281 192 S C -0.905 173.542 174.600 -0.255 0.000 1.118 192 S CA -0.562 57.534 58.200 -0.173 0.000 0.947 192 S CB 1.486 64.577 63.200 -0.181 0.000 1.053 192 S HN 0.786 nan 8.310 nan 0.000 0.482 193 L N 2.905 123.976 121.223 -0.254 0.000 2.261 193 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 193 L C -0.962 175.636 176.870 -0.453 0.000 1.059 193 L CA -0.250 54.384 54.840 -0.343 0.000 0.816 193 L CB -0.337 41.585 42.059 -0.230 0.000 1.191 193 L HN 0.822 nan 8.230 nan 0.000 0.431 194 C N 4.937 123.789 119.300 -0.747 0.000 2.365 194 C HA 0.645 5.105 4.460 -0.000 0.000 0.349 194 C C 0.130 174.716 174.990 -0.674 0.000 1.191 194 C CA -0.861 57.621 59.018 -0.893 0.000 2.114 194 C CB 1.445 28.229 27.740 -1.593 0.000 2.367 194 C HN 0.749 nan 8.230 nan 0.000 0.530 195 L N 1.868 122.894 121.223 -0.329 0.000 2.381 195 L HA 0.828 5.168 4.340 -0.000 0.000 0.268 195 L C -0.801 176.109 176.870 0.066 0.000 0.997 195 L CA -0.313 54.460 54.840 -0.112 0.000 0.818 195 L CB 1.363 43.314 42.059 -0.180 0.000 1.310 195 L HN 0.565 nan 8.230 nan 0.000 0.416 196 K N 2.575 123.056 120.400 0.134 0.000 2.616 196 K HA 0.559 4.879 4.320 -0.000 0.000 0.241 196 K C -1.122 175.503 176.600 0.042 0.000 0.961 196 K CA -0.162 56.199 56.287 0.123 0.000 0.942 196 K CB 1.244 33.836 32.500 0.152 0.000 1.153 196 K HN 0.749 nan 8.250 nan 0.000 0.452 197 S N 4.586 120.299 115.700 0.023 0.000 2.578 197 S HA 0.626 5.095 4.470 -0.000 0.000 0.283 197 S C -2.370 172.225 174.600 -0.008 0.000 1.195 197 S CA -1.480 56.722 58.200 0.004 0.000 1.050 197 S CB 0.600 63.807 63.200 0.013 0.000 1.012 197 S HN 0.524 nan 8.310 nan 0.000 0.511 198 P HA 0.166 nan 4.420 nan 0.000 0.263 198 P C 0.706 177.987 177.300 -0.033 0.000 1.195 198 P CA 1.037 64.120 63.100 -0.029 0.000 0.762 198 P CB 0.033 31.720 31.700 -0.021 0.000 0.799 199 G N 2.512 111.274 108.800 -0.063 0.000 2.198 199 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 199 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 199 G C -0.011 174.850 174.900 -0.066 0.000 1.025 199 G CA -0.252 44.804 45.100 -0.074 0.000 0.769 199 G HN 0.651 nan 8.290 nan 0.000 0.507 200 R N -1.403 119.050 120.500 -0.078 0.000 2.740 200 R HA 0.601 4.940 4.340 -0.000 0.000 0.273 200 R C -0.075 176.200 176.300 -0.040 0.000 0.998 200 R CA -1.029 55.072 56.100 0.003 0.000 0.900 200 R CB 0.765 31.099 30.300 0.057 0.000 1.223 200 R HN 0.067 nan 8.270 nan 0.000 0.466 201 F N 1.184 121.141 119.950 0.012 0.000 2.435 201 F HA 0.128 4.655 4.527 -0.000 0.000 0.316 201 F C 1.802 177.619 175.800 0.028 0.000 1.220 201 F CA 0.071 58.081 58.000 0.017 0.000 1.241 201 F CB 0.462 39.470 39.000 0.013 0.000 1.234 201 F HN 0.318 nan 8.300 nan 0.000 0.569 202 E N 0.119 120.459 120.200 0.234 0.000 2.683 202 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 202 E C -0.347 176.334 176.600 0.135 0.000 1.434 202 E CA 0.015 56.526 56.400 0.186 0.000 1.137 202 E CB 0.375 30.211 29.700 0.226 0.000 0.992 202 E HN 0.470 nan 8.360 nan 0.000 0.607 203 R N -0.669 119.870 120.500 0.066 0.000 3.466 203 R HA 0.203 4.543 4.340 -0.000 0.000 0.262 203 R C -2.067 174.183 176.300 -0.084 0.000 0.997 203 R CA -0.333 55.770 56.100 0.005 0.000 0.978 203 R CB 0.342 30.652 30.300 0.016 0.000 1.256 203 R HN 0.433 nan 8.270 nan 0.000 0.536 204 I N 5.893 126.412 120.570 -0.086 0.000 2.359 204 I HA 0.227 4.397 4.170 -0.000 0.000 0.294 204 I C 0.736 176.785 176.117 -0.114 0.000 0.987 204 I CA -0.726 60.494 61.300 -0.134 0.000 1.225 204 I CB 1.656 39.596 38.000 -0.099 0.000 1.366 204 I HN 0.644 nan 8.210 nan 0.000 0.466 205 L N 5.326 126.441 121.223 -0.181 0.000 2.265 205 L HA 0.215 4.555 4.340 -0.000 0.000 0.195 205 L C -0.098 176.778 176.870 0.010 0.000 1.083 205 L CA 0.742 55.488 54.840 -0.156 0.000 0.798 205 L CB 0.124 41.846 42.059 -0.562 0.000 0.989 205 L HN 0.399 nan 8.230 nan 0.000 0.472 206 L N -1.161 120.042 121.223 -0.033 0.000 2.257 206 L HA 0.589 4.929 4.340 -0.000 0.000 0.257 206 L C -0.606 176.252 176.870 -0.019 0.000 1.033 206 L CA -0.642 54.220 54.840 0.038 0.000 0.835 206 L CB 1.645 43.758 42.059 0.091 0.000 1.398 206 L HN 0.047 nan 8.230 nan 0.000 0.429 207 R N -0.431 120.074 120.500 0.010 0.000 2.633 207 R HA 0.776 5.116 4.340 -0.000 0.000 0.255 207 R C -1.628 174.687 176.300 0.026 0.000 1.106 207 R CA -0.578 55.515 56.100 -0.012 0.000 0.959 207 R CB 2.274 32.555 30.300 -0.032 0.000 1.259 207 R HN 0.850 nan 8.270 nan 0.000 0.453 208 A N 1.320 124.162 122.820 0.036 0.000 2.430 208 A HA 0.991 5.310 4.320 -0.000 0.000 0.300 208 A C -1.537 176.091 177.584 0.074 0.000 1.124 208 A CA -0.386 51.699 52.037 0.080 0.000 0.766 208 A CB 2.155 21.233 19.000 0.130 0.000 1.328 208 A HN 0.788 nan 8.150 nan 0.000 0.424 209 A N 1.418 124.299 122.820 0.101 0.000 2.530 209 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 209 A C -1.282 176.378 177.584 0.127 0.000 1.059 209 A CA -0.621 51.475 52.037 0.099 0.000 0.782 209 A CB 0.762 19.772 19.000 0.015 0.000 1.301 209 A HN 0.777 nan 8.150 nan 0.000 0.394 210 N N -0.057 118.765 118.700 0.203 0.000 2.531 210 N HA 0.792 5.532 4.740 -0.000 0.000 0.290 210 N C -0.836 174.741 175.510 0.112 0.000 1.257 210 N CA -0.344 52.821 53.050 0.192 0.000 0.863 210 N CB 1.513 40.179 38.487 0.298 0.000 1.320 210 N HN 0.510 nan 8.380 nan 0.000 0.538 211 T N -0.545 114.051 114.554 0.069 0.000 2.788 211 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 211 T C -0.605 174.123 174.700 0.046 0.000 1.009 211 T CA -0.543 61.551 62.100 -0.011 0.000 0.949 211 T CB -0.448 68.424 68.868 0.007 0.000 0.946 211 T HN 0.387 nan 8.240 nan 0.000 0.453 212 H N 1.814 120.994 119.070 0.182 0.000 3.203 212 H HA 0.056 4.612 4.556 -0.000 0.000 0.288 212 H C 1.308 176.668 175.328 0.053 0.000 0.908 212 H CA 0.357 56.490 56.048 0.142 0.000 1.389 212 H CB 0.345 30.191 29.762 0.141 0.000 1.294 212 H HN 0.707 nan 8.280 nan 0.000 0.559 213 S N 1.800 117.574 115.700 0.124 0.000 2.641 213 S HA 0.087 4.557 4.470 -0.000 0.000 0.261 213 S C 1.659 176.284 174.600 0.042 0.000 1.257 213 S CA -0.162 58.062 58.200 0.039 0.000 0.983 213 S CB 1.460 64.641 63.200 -0.032 0.000 0.990 213 S HN 0.723 nan 8.310 nan 0.000 0.572 214 S N 0.935 116.645 115.700 0.016 0.000 2.468 214 S HA 0.320 4.790 4.470 -0.000 0.000 0.226 214 S C 1.137 175.733 174.600 -0.007 0.000 1.051 214 S CA 0.375 58.582 58.200 0.012 0.000 0.943 214 S CB -1.419 61.787 63.200 0.010 0.000 0.810 214 S HN 1.704 nan 8.310 nan 0.000 0.509 215 A N 3.319 126.128 122.820 -0.018 0.000 2.407 215 A HA 0.010 4.330 4.320 -0.000 0.000 0.303 215 A C 0.341 177.907 177.584 -0.030 0.000 0.910 215 A CA 0.534 52.554 52.037 -0.028 0.000 1.219 215 A CB -0.413 18.559 19.000 -0.046 0.000 0.726 215 A HN 0.435 nan 8.150 nan 0.000 0.375 216 K N 3.841 124.227 120.400 -0.022 0.000 2.144 216 K HA 0.296 4.616 4.320 -0.000 0.000 0.270 216 K C -1.112 175.473 176.600 -0.024 0.000 1.005 216 K CA -1.504 54.770 56.287 -0.022 0.000 0.932 216 K CB 0.842 33.333 32.500 -0.014 0.000 1.021 216 K HN 0.575 nan 8.250 nan 0.000 0.462 217 P HA -0.036 nan 4.420 nan 0.000 0.220 217 P C 0.430 177.708 177.300 -0.037 0.000 1.152 217 P CA 0.603 63.687 63.100 -0.027 0.000 0.812 217 P CB 0.182 31.868 31.700 -0.024 0.000 0.792 218 c N -2.763 115.807 118.600 -0.049 0.000 3.239 218 c HA 0.875 5.445 4.570 -0.000 0.000 0.317 218 c C -0.157 173.879 174.090 -0.090 0.000 1.310 218 c CA -0.645 55.643 56.329 -0.069 0.000 1.371 218 c CB 1.595 44.058 42.510 -0.078 0.000 1.714 218 c HN 0.273 nan 8.230 nan 0.000 0.473 219 G N 1.370 110.100 108.800 -0.115 0.000 2.478 219 G HA2 0.583 4.543 3.960 -0.000 0.000 0.317 219 G HA3 0.583 4.543 3.960 -0.000 0.000 0.317 219 G C -0.915 173.834 174.900 -0.252 0.000 1.259 219 G CA -0.260 44.755 45.100 -0.142 0.000 0.933 219 G HN 0.951 nan 8.290 nan 0.000 0.478 220 Q N 0.378 120.012 119.800 -0.276 0.000 2.443 220 Q HA 0.440 4.780 4.340 -0.000 0.000 0.232 220 Q C -0.308 175.416 176.000 -0.461 0.000 1.026 220 Q CA 0.106 55.657 55.803 -0.421 0.000 0.924 220 Q CB 0.939 29.453 28.738 -0.374 0.000 1.256 220 Q HN 0.511 nan 8.270 nan 0.000 0.519 221 Q N 0.048 119.463 119.800 -0.641 0.000 2.403 221 Q HA 0.310 4.650 4.340 -0.000 0.000 0.267 221 Q C -1.631 174.135 176.000 -0.390 0.000 0.991 221 Q CA -0.288 55.205 55.803 -0.517 0.000 0.906 221 Q CB 2.415 30.703 28.738 -0.750 0.000 1.422 221 Q HN 0.554 nan 8.270 nan 0.000 0.400 222 S N 1.439 117.080 115.700 -0.098 0.000 2.690 222 S HA 0.736 5.206 4.470 -0.000 0.000 0.291 222 S C -0.595 174.104 174.600 0.166 0.000 1.138 222 S CA -0.476 57.763 58.200 0.065 0.000 1.013 222 S CB 0.938 64.216 63.200 0.129 0.000 1.053 222 S HN 0.441 nan 8.310 nan 0.000 0.539 223 I N 0.762 121.474 120.570 0.236 0.000 2.802 223 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 223 I C -1.246 175.047 176.117 0.293 0.000 1.176 223 I CA -0.503 60.956 61.300 0.263 0.000 1.025 223 I CB 2.415 40.592 38.000 0.295 0.000 1.243 223 I HN 0.711 nan 8.210 nan 0.000 0.424 224 H N 5.683 124.853 119.070 0.167 0.000 2.966 224 H HA 0.693 5.249 4.556 -0.000 0.000 0.347 224 H C -1.913 173.512 175.328 0.160 0.000 1.048 224 H CA -0.523 55.629 56.048 0.174 0.000 1.295 224 H CB 1.448 31.304 29.762 0.157 0.000 1.744 224 H HN 0.352 nan 8.280 nan 0.000 0.513 225 L N 3.700 124.989 121.223 0.110 0.000 2.439 225 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 225 L C 0.284 177.259 176.870 0.175 0.000 0.972 225 L CA -0.565 54.392 54.840 0.194 0.000 0.836 225 L CB 1.799 43.927 42.059 0.115 0.000 1.255 225 L HN 0.681 nan 8.230 nan 0.000 0.404 226 G N 0.695 109.658 108.800 0.271 0.000 3.135 226 G HA2 0.882 4.842 3.960 -0.000 0.000 0.159 226 G HA3 0.882 4.842 3.960 -0.000 0.000 0.159 226 G C -0.225 174.785 174.900 0.183 0.000 1.244 226 G CA -0.877 44.314 45.100 0.151 0.000 0.965 226 G HN 1.173 nan 8.290 nan 0.000 0.599 227 G N -2.392 106.563 108.800 0.258 0.000 2.841 227 G HA2 0.332 4.292 3.960 -0.000 0.000 0.684 227 G HA3 0.332 4.292 3.960 -0.000 0.000 0.684 227 G C -1.008 173.895 174.900 0.004 0.000 1.273 227 G CA -0.302 44.879 45.100 0.136 0.000 0.811 227 G HN 1.125 nan 8.290 nan 0.000 0.631 228 V N 2.236 122.076 119.914 -0.124 0.000 2.546 228 V HA 0.804 4.924 4.120 -0.000 0.000 0.284 228 V C 0.141 175.984 176.094 -0.418 0.000 1.050 228 V CA 0.138 62.418 62.300 -0.033 0.000 0.981 228 V CB 0.854 32.696 31.823 0.032 0.000 0.990 228 V HN 0.613 nan 8.190 nan 0.000 0.474 229 F N 1.888 121.927 119.950 0.147 0.000 2.629 229 F HA 0.517 5.044 4.527 0.000 0.000 0.316 229 F C -0.026 175.867 175.800 0.155 0.000 1.081 229 F CA -0.920 57.151 58.000 0.119 0.000 0.954 229 F CB 1.878 40.930 39.000 0.086 0.000 1.337 229 F HN 0.384 nan 8.300 nan 0.000 0.474 230 E N 2.019 122.424 120.200 0.341 0.000 2.133 230 E HA 0.577 4.927 4.350 -0.000 0.000 0.274 230 E C -1.677 175.064 176.600 0.236 0.000 0.930 230 E CA -0.361 56.191 56.400 0.253 0.000 0.770 230 E CB 0.893 30.690 29.700 0.162 0.000 1.104 230 E HN 0.516 nan 8.360 nan 0.000 0.403 231 L N 3.582 124.969 121.223 0.274 0.000 2.325 231 L HA 0.390 4.729 4.340 -0.000 0.000 0.278 231 L C 0.288 177.239 176.870 0.136 0.000 1.023 231 L CA -1.176 53.754 54.840 0.148 0.000 0.811 231 L CB 1.550 43.615 42.059 0.009 0.000 1.249 231 L HN 0.472 nan 8.230 nan 0.000 0.431 232 Q N 3.331 123.176 119.800 0.074 0.000 2.306 232 Q HA 0.298 4.638 4.340 -0.000 0.000 0.241 232 Q C -2.252 173.779 176.000 0.051 0.000 0.948 232 Q CA -1.855 53.986 55.803 0.063 0.000 0.886 232 Q CB 1.161 29.925 28.738 0.043 0.000 1.227 232 Q HN 0.276 nan 8.270 nan 0.000 0.457 233 P HA 0.017 nan 4.420 nan 0.000 0.267 233 P C 0.307 177.617 177.300 0.016 0.000 1.209 233 P CA 0.758 63.884 63.100 0.043 0.000 0.763 233 P CB 0.513 32.239 31.700 0.043 0.000 0.816 234 G N 1.980 110.779 108.800 -0.001 0.000 2.201 234 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.212 234 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.212 234 G C 0.375 175.258 174.900 -0.027 0.000 0.994 234 G CA -0.015 45.077 45.100 -0.014 0.000 0.644 234 G HN 0.836 nan 8.290 nan 0.000 0.508 235 A N 0.043 122.841 122.820 -0.036 0.000 2.507 235 A HA 0.670 4.990 4.320 -0.000 0.000 0.235 235 A C 0.811 178.352 177.584 -0.072 0.000 1.070 235 A CA 1.470 53.475 52.037 -0.053 0.000 0.768 235 A CB 0.506 19.460 19.000 -0.077 0.000 1.011 235 A HN 2.070 nan 8.150 nan 0.000 0.502 236 S N 0.698 116.373 115.700 -0.041 0.000 2.566 236 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 236 S C -0.770 173.872 174.600 0.071 0.000 1.157 236 S CA -0.038 58.154 58.200 -0.015 0.000 0.938 236 S CB 0.945 64.144 63.200 -0.002 0.000 1.087 236 S HN 2.052 nan 8.310 nan 0.000 0.474 237 V N 1.872 121.837 119.914 0.084 0.000 2.769 237 V HA 1.037 5.157 4.120 -0.000 0.000 0.312 237 V C -0.802 175.529 176.094 0.396 0.000 1.058 237 V CA -1.006 61.396 62.300 0.171 0.000 0.952 237 V CB 0.945 32.782 31.823 0.023 0.000 1.019 237 V HN 1.106 nan 8.190 nan 0.000 0.445 238 F N 0.903 120.844 119.950 -0.015 0.000 2.619 238 F HA 0.883 5.410 4.527 -0.000 0.000 0.308 238 F C -0.945 174.668 175.800 -0.312 0.000 1.097 238 F CA -1.446 56.486 58.000 -0.113 0.000 0.953 238 F CB 1.179 40.169 39.000 -0.016 0.000 1.287 238 F HN 0.416 nan 8.300 nan 0.000 0.446 239 V N 2.761 122.443 119.914 -0.388 0.000 2.509 239 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 239 V C -0.615 175.464 176.094 -0.025 0.000 1.047 239 V CA -0.304 61.804 62.300 -0.321 0.000 0.952 239 V CB 1.246 32.926 31.823 -0.239 0.000 0.988 239 V HN 0.826 nan 8.190 nan 0.000 0.469 240 N N 2.975 121.618 118.700 -0.095 0.000 2.249 240 N HA 0.685 5.425 4.740 -0.000 0.000 0.296 240 N C -0.938 174.500 175.510 -0.120 0.000 1.051 240 N CA -0.420 52.611 53.050 -0.031 0.000 0.815 240 N CB 2.251 40.735 38.487 -0.005 0.000 1.487 240 N HN 0.619 nan 8.380 nan 0.000 0.475 241 V N 0.656 120.483 119.914 -0.145 0.000 3.155 241 V HA 0.636 4.756 4.120 -0.000 0.000 0.313 241 V C 1.234 177.113 176.094 -0.357 0.000 1.162 241 V CA 0.094 62.197 62.300 -0.328 0.000 1.048 241 V CB 0.974 32.580 31.823 -0.362 0.000 1.092 241 V HN 0.765 nan 8.190 nan 0.000 0.447 242 T N -1.130 113.061 114.554 -0.605 0.000 2.857 242 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 242 T C 0.484 175.041 174.700 -0.240 0.000 1.048 242 T CA 1.796 63.655 62.100 -0.402 0.000 1.139 242 T CB -0.383 68.217 68.868 -0.446 0.000 0.874 242 T HN 0.988 nan 8.240 nan 0.000 0.455 243 D N 1.055 121.325 120.400 -0.216 0.000 2.381 243 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 243 D C -2.067 174.280 176.300 0.077 0.000 1.297 243 D CA -2.117 51.873 54.000 -0.017 0.000 0.931 243 D CB 1.786 42.620 40.800 0.058 0.000 1.334 243 D HN 0.026 nan 8.370 nan 0.000 0.535 244 P HA -0.163 nan 4.420 nan 0.000 0.219 244 P C 1.320 178.661 177.300 0.068 0.000 1.146 244 P CA 0.744 63.875 63.100 0.052 0.000 0.808 244 P CB 0.043 31.745 31.700 0.004 0.000 0.779 245 S N 0.133 115.865 115.700 0.052 0.000 2.559 245 S HA -0.189 4.281 4.470 -0.000 0.000 0.250 245 S C 1.447 176.082 174.600 0.059 0.000 0.977 245 S CA 1.105 59.333 58.200 0.047 0.000 0.958 245 S CB -1.136 62.080 63.200 0.028 0.000 0.751 245 S HN 0.509 nan 8.310 nan 0.000 0.534 246 Q N -0.174 119.679 119.800 0.088 0.000 2.023 246 Q HA 0.381 4.721 4.340 -0.000 0.000 0.221 246 Q C 0.012 176.053 176.000 0.068 0.000 0.806 246 Q CA -0.291 55.558 55.803 0.078 0.000 1.052 246 Q CB -0.066 28.725 28.738 0.090 0.000 1.229 246 Q HN 0.407 nan 8.270 nan 0.000 0.440 247 V N -0.001 119.935 119.914 0.036 0.000 2.881 247 V HA 0.452 4.571 4.120 -0.000 0.000 0.303 247 V C -0.142 175.811 176.094 -0.235 0.000 1.070 247 V CA 0.045 62.311 62.300 -0.057 0.000 1.074 247 V CB 1.730 33.491 31.823 -0.102 0.000 1.012 247 V HN 0.303 nan 8.190 nan 0.000 0.482 248 S N 2.889 118.421 115.700 -0.279 0.000 2.554 248 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 248 S C 0.306 174.707 174.600 -0.331 0.000 1.242 248 S CA -0.450 57.558 58.200 -0.320 0.000 1.051 248 S CB 0.537 63.413 63.200 -0.541 0.000 0.986 248 S HN 0.965 nan 8.310 nan 0.000 0.502 249 H N 1.073 120.167 119.070 0.040 0.000 2.986 249 H HA 0.216 4.772 4.556 -0.000 0.000 0.267 249 H C 1.392 176.851 175.328 0.218 0.000 1.072 249 H CA 0.033 56.151 56.048 0.117 0.000 1.202 249 H CB 0.062 29.854 29.762 0.049 0.000 1.535 249 H HN 0.741 nan 8.280 nan 0.000 0.522 250 G N 1.644 110.696 108.800 0.420 0.000 2.583 250 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.230 250 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.230 250 G C 0.543 175.650 174.900 0.345 0.000 1.249 250 G CA 0.433 45.795 45.100 0.436 0.000 0.857 250 G HN 0.266 nan 8.290 nan 0.000 0.569 251 T N -0.448 114.211 114.554 0.174 0.000 2.933 251 T HA 0.371 4.721 4.350 -0.000 0.000 0.306 251 T C 1.770 176.467 174.700 -0.006 0.000 1.045 251 T CA 1.337 63.502 62.100 0.108 0.000 1.143 251 T CB 0.176 69.087 68.868 0.072 0.000 1.003 251 T HN 2.373 nan 8.240 nan 0.000 0.540 252 G N 3.200 112.043 108.800 0.071 0.000 2.234 252 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 252 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 252 G C 0.603 175.533 174.900 0.050 0.000 0.987 252 G CA 0.526 45.637 45.100 0.019 0.000 0.625 252 G HN 0.669 nan 8.290 nan 0.000 0.532 253 F N 1.562 121.595 119.950 0.139 0.000 2.074 253 F HA 0.238 4.765 4.527 -0.000 0.000 0.290 253 F C 1.935 177.826 175.800 0.152 0.000 1.118 253 F CA 1.893 59.964 58.000 0.117 0.000 1.199 253 F CB -0.455 38.584 39.000 0.065 0.000 1.012 253 F HN 0.068 nan 8.300 nan 0.000 0.472 254 T N 1.692 116.468 114.554 0.371 0.000 2.758 254 T HA 0.553 4.903 4.350 -0.000 0.000 0.285 254 T C -0.382 174.601 174.700 0.472 0.000 0.981 254 T CA -0.577 61.721 62.100 0.330 0.000 0.965 254 T CB 1.135 70.090 68.868 0.144 0.000 0.927 254 T HN 0.075 nan 8.240 nan 0.000 0.448 255 S N 2.490 118.496 115.700 0.509 0.000 2.732 255 S HA 0.916 5.385 4.470 -0.000 0.000 0.293 255 S C -1.372 173.334 174.600 0.177 0.000 1.159 255 S CA -0.979 57.466 58.200 0.409 0.000 0.847 255 S CB 2.011 65.366 63.200 0.259 0.000 1.169 255 S HN 0.588 nan 8.310 nan 0.000 0.501 256 F N -0.559 119.050 119.950 -0.569 0.000 2.688 256 F HA 0.749 5.276 4.527 -0.000 0.000 0.308 256 F C -0.499 174.718 175.800 -0.973 0.000 1.117 256 F CA 0.302 57.719 58.000 -0.972 0.000 0.976 256 F CB 1.241 39.051 39.000 -1.983 0.000 1.291 256 F HN 1.202 nan 8.300 nan 0.000 0.439 257 G N 3.044 110.964 108.800 -1.467 0.000 2.338 257 G HA2 0.641 4.600 3.960 -0.000 0.000 0.295 257 G HA3 0.641 4.600 3.960 -0.000 0.000 0.295 257 G C -2.756 171.475 174.900 -1.115 0.000 1.461 257 G CA -0.261 44.039 45.100 -1.334 0.000 0.817 257 G HN 1.450 nan 8.290 nan 0.000 0.556 258 L N -1.540 119.422 121.223 -0.435 0.000 2.506 258 L HA 0.969 5.309 4.340 -0.000 0.000 0.257 258 L C -0.983 175.988 176.870 0.168 0.000 0.964 258 L CA -1.206 53.592 54.840 -0.069 0.000 0.836 258 L CB 1.825 43.788 42.059 -0.160 0.000 1.384 258 L HN 1.095 nan 8.230 nan 0.000 0.410 259 L N -0.697 120.718 121.223 0.320 0.000 2.408 259 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 259 L C -0.522 176.519 176.870 0.285 0.000 0.986 259 L CA -0.766 54.250 54.840 0.292 0.000 0.820 259 L CB 1.827 44.050 42.059 0.273 0.000 1.303 259 L HN 0.804 nan 8.230 nan 0.000 0.411 260 K N 3.154 123.640 120.400 0.143 0.000 2.156 260 K HA 0.723 5.043 4.320 -0.000 0.000 0.271 260 K C -0.715 175.810 176.600 -0.125 0.000 0.995 260 K CA -0.655 55.500 56.287 -0.221 0.000 0.890 260 K CB 0.995 33.244 32.500 -0.419 0.000 1.073 260 K HN 0.811 nan 8.250 nan 0.000 0.454 261 L N 0.000 121.129 121.223 -0.156 0.000 2.949 261 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 261 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 261 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502