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 3bbb_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.015 19.000 0.024 0.000 0.831 3 N N 0.364 119.020 118.700 -0.073 0.000 2.609 3 N HA -0.019 4.717 4.740 -0.007 0.000 0.190 3 N C 0.956 176.422 175.510 -0.073 0.000 1.157 3 N CA 0.659 53.609 53.050 -0.166 0.000 0.918 3 N CB 0.097 38.280 38.487 -0.507 0.000 0.978 3 N HN 0.528 nan 8.380 nan 0.000 0.448 4 L N 0.187 121.390 121.223 -0.034 0.000 2.640 4 L HA 0.214 4.550 4.340 -0.007 0.000 0.230 4 L C 0.864 177.741 176.870 0.011 0.000 1.123 4 L CA 0.058 54.887 54.840 -0.018 0.000 0.900 4 L CB -1.053 40.988 42.059 -0.031 0.000 1.146 4 L HN 0.199 nan 8.230 nan 0.000 0.484 5 E N 1.687 121.905 120.200 0.029 0.000 2.437 5 E HA 0.060 4.406 4.350 -0.007 0.000 0.263 5 E C -0.403 176.220 176.600 0.038 0.000 1.030 5 E CA 0.128 56.550 56.400 0.036 0.000 0.934 5 E CB 0.654 30.381 29.700 0.046 0.000 0.943 5 E HN 0.174 nan 8.360 nan 0.000 0.444 6 R N 1.614 122.134 120.500 0.035 0.000 2.807 6 R HA 0.477 4.813 4.340 -0.007 0.000 0.276 6 R C -0.870 175.462 176.300 0.054 0.000 0.979 6 R CA -0.650 55.474 56.100 0.039 0.000 0.928 6 R CB 2.305 32.624 30.300 0.033 0.000 1.191 6 R HN 0.416 nan 8.270 nan 0.000 0.471 7 T N 0.731 115.324 114.554 0.065 0.000 2.906 7 T HA 0.536 4.882 4.350 -0.007 0.000 0.295 7 T C -1.703 173.098 174.700 0.168 0.000 1.075 7 T CA -0.593 61.567 62.100 0.100 0.000 1.005 7 T CB 0.720 69.610 68.868 0.037 0.000 1.136 7 T HN 0.348 nan 8.240 nan 0.000 0.498 8 F N 5.216 125.203 119.950 0.060 0.000 2.415 8 F HA 0.687 5.210 4.527 -0.006 0.000 0.348 8 F C -1.005 174.819 175.800 0.039 0.000 1.119 8 F CA -1.249 56.797 58.000 0.076 0.000 1.069 8 F CB 0.495 39.572 39.000 0.128 0.000 1.124 8 F HN 0.285 nan 8.300 nan 0.000 0.472 9 I N 5.852 126.036 120.570 -0.643 0.000 2.465 9 I HA 0.539 4.705 4.170 -0.007 0.000 0.291 9 I C -0.514 175.087 176.117 -0.860 0.000 1.014 9 I CA -0.873 60.084 61.300 -0.573 0.000 1.093 9 I CB 1.104 38.854 38.000 -0.417 0.000 1.267 9 I HN 0.727 nan 8.210 nan 0.000 0.431 10 A N 7.490 129.931 122.820 -0.631 0.000 2.343 10 A HA 0.751 5.067 4.320 -0.007 0.000 0.308 10 A C -0.469 177.001 177.584 -0.190 0.000 1.092 10 A CA -0.537 51.196 52.037 -0.506 0.000 0.751 10 A CB 0.867 19.519 19.000 -0.580 0.000 1.203 10 A HN 0.624 nan 8.150 nan 0.000 0.452 11 I N 3.190 123.687 120.570 -0.122 0.000 2.379 11 I HA 0.099 4.265 4.170 -0.007 0.000 0.290 11 I C 0.589 176.697 176.117 -0.015 0.000 1.063 11 I CA -0.037 61.248 61.300 -0.024 0.000 1.351 11 I CB 0.673 38.681 38.000 0.014 0.000 1.410 11 I HN 0.639 nan 8.210 nan 0.000 0.505 12 K N 7.450 127.856 120.400 0.010 0.000 2.149 12 K HA 0.143 4.459 4.320 -0.007 0.000 0.245 12 K C -1.537 175.063 176.600 0.000 0.000 1.024 12 K CA -1.212 55.060 56.287 -0.026 0.000 0.899 12 K CB 0.188 32.693 32.500 0.007 0.000 1.038 12 K HN 0.232 nan 8.250 nan 0.000 0.496 13 P HA -0.217 nan 4.420 nan 0.000 0.218 13 P C 0.507 177.869 177.300 0.104 0.000 1.148 13 P CA 1.385 64.496 63.100 0.018 0.000 0.822 13 P CB 0.059 31.744 31.700 -0.024 0.000 0.784 14 D N -0.873 119.640 120.400 0.189 0.000 2.144 14 D HA -0.109 4.527 4.640 -0.007 0.000 0.200 14 D C 2.212 178.576 176.300 0.106 0.000 0.978 14 D CA 1.704 55.808 54.000 0.174 0.000 0.833 14 D CB -1.570 39.364 40.800 0.223 0.000 0.961 14 D HN 0.146 nan 8.370 nan 0.000 0.470 15 G N 0.929 109.787 108.800 0.097 0.000 2.418 15 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.217 15 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.217 15 G C 1.920 176.840 174.900 0.034 0.000 1.158 15 G CA 1.229 46.357 45.100 0.047 0.000 0.771 15 G HN 0.302 nan 8.290 nan 0.000 0.545 16 V N 0.378 120.335 119.914 0.071 0.000 2.295 16 V HA -0.189 3.927 4.120 -0.007 0.000 0.246 16 V C 2.936 179.073 176.094 0.071 0.000 1.049 16 V CA 1.824 64.182 62.300 0.096 0.000 1.024 16 V CB -0.447 31.489 31.823 0.188 0.000 0.648 16 V HN 0.287 nan 8.190 nan 0.000 0.447 17 Q N -0.033 119.811 119.800 0.072 0.000 2.170 17 Q HA -0.106 4.230 4.340 -0.007 0.000 0.203 17 Q C 2.197 178.217 176.000 0.035 0.000 0.976 17 Q CA 1.264 57.103 55.803 0.059 0.000 0.858 17 Q CB -0.184 28.594 28.738 0.067 0.000 0.907 17 Q HN 0.598 nan 8.270 nan 0.000 0.433 18 R N -0.808 119.705 120.500 0.022 0.000 2.334 18 R HA 0.145 4.481 4.340 -0.007 0.000 0.220 18 R C 0.694 176.970 176.300 -0.040 0.000 0.917 18 R CA 0.475 56.573 56.100 -0.003 0.000 1.073 18 R CB 0.420 30.720 30.300 0.001 0.000 1.056 18 R HN 0.266 nan 8.270 nan 0.000 0.506 19 G N 1.228 110.007 108.800 -0.035 0.000 2.182 19 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.248 19 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.248 19 G C 0.322 175.157 174.900 -0.108 0.000 1.042 19 G CA -0.183 44.884 45.100 -0.055 0.000 0.775 19 G HN 0.326 nan 8.290 nan 0.000 0.501 20 L N -0.350 120.794 121.223 -0.131 0.000 2.693 20 L HA 0.179 4.515 4.340 -0.007 0.000 0.235 20 L C 2.491 179.286 176.870 -0.124 0.000 1.127 20 L CA -0.114 54.592 54.840 -0.223 0.000 0.914 20 L CB 0.381 42.241 42.059 -0.332 0.000 1.193 20 L HN 0.197 nan 8.230 nan 0.000 0.502 21 V N 0.630 120.507 119.914 -0.062 0.000 2.255 21 V HA -0.232 3.884 4.120 -0.007 0.000 0.247 21 V C 2.597 178.690 176.094 -0.002 0.000 1.051 21 V CA 2.387 64.675 62.300 -0.020 0.000 1.018 21 V CB -1.049 30.757 31.823 -0.027 0.000 0.641 21 V HN 0.587 nan 8.190 nan 0.000 0.445 22 G N -0.594 108.196 108.800 -0.017 0.000 2.421 22 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.216 22 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.216 22 G C 1.466 176.383 174.900 0.028 0.000 1.171 22 G CA 0.675 45.782 45.100 0.011 0.000 0.775 22 G HN 0.480 nan 8.290 nan 0.000 0.543 23 E N 0.464 120.657 120.200 -0.011 0.000 2.097 23 E HA -0.120 4.226 4.350 -0.007 0.000 0.196 23 E C 2.569 179.214 176.600 0.075 0.000 1.000 23 E CA 0.756 57.165 56.400 0.015 0.000 0.804 23 E CB -0.231 29.410 29.700 -0.099 0.000 0.740 23 E HN 0.531 nan 8.360 nan 0.000 0.454 24 I N 0.583 121.192 120.570 0.065 0.000 2.202 24 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 24 I C 2.454 178.695 176.117 0.207 0.000 1.091 24 I CA 0.755 62.142 61.300 0.145 0.000 1.368 24 I CB -0.166 37.900 38.000 0.110 0.000 1.058 24 I HN 0.022 nan 8.210 nan 0.000 0.410 25 I N 0.664 121.343 120.570 0.182 0.000 2.226 25 I HA -0.309 3.857 4.170 -0.007 0.000 0.245 25 I C 2.608 178.864 176.117 0.232 0.000 1.100 25 I CA 1.289 62.752 61.300 0.271 0.000 1.374 25 I CB -0.367 37.796 38.000 0.272 0.000 1.057 25 I HN 0.193 nan 8.210 nan 0.000 0.413 26 K N 1.280 121.774 120.400 0.156 0.000 2.103 26 K HA -0.215 4.101 4.320 -0.007 0.000 0.207 26 K C 2.270 178.909 176.600 0.065 0.000 1.048 26 K CA 1.488 57.842 56.287 0.112 0.000 0.930 26 K CB -0.018 32.529 32.500 0.080 0.000 0.716 26 K HN 0.237 nan 8.250 nan 0.000 0.444 27 R N -0.701 119.829 120.500 0.049 0.000 2.081 27 R HA -0.107 4.229 4.340 -0.007 0.000 0.235 27 R C 2.247 178.417 176.300 -0.216 0.000 1.131 27 R CA 1.760 57.816 56.100 -0.074 0.000 0.960 27 R CB -0.291 29.957 30.300 -0.087 0.000 0.856 27 R HN 0.203 nan 8.270 nan 0.000 0.436 28 F N 0.863 120.638 119.950 -0.292 0.000 2.206 28 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 28 F C 2.283 177.905 175.800 -0.297 0.000 1.090 28 F CA 1.131 58.803 58.000 -0.546 0.000 1.323 28 F CB -0.063 37.959 39.000 -1.630 0.000 1.028 28 F HN 0.020 nan 8.300 nan 0.000 0.492 29 E N 0.187 120.438 120.200 0.085 0.000 2.051 29 E HA -0.274 4.072 4.350 -0.007 0.000 0.192 29 E C 2.209 178.862 176.600 0.088 0.000 0.991 29 E CA 1.482 58.025 56.400 0.239 0.000 0.799 29 E CB -0.384 29.480 29.700 0.274 0.000 0.748 29 E HN 0.580 nan 8.360 nan 0.000 0.449 30 Q N 1.078 120.886 119.800 0.013 0.000 2.297 30 Q HA -0.148 4.188 4.340 -0.007 0.000 0.204 30 Q C 1.886 177.819 176.000 -0.111 0.000 0.962 30 Q CA 1.201 56.983 55.803 -0.034 0.000 0.879 30 Q CB -0.086 28.629 28.738 -0.038 0.000 0.947 30 Q HN -0.073 nan 8.270 nan 0.000 0.462 31 K N 0.754 121.044 120.400 -0.184 0.000 2.211 31 K HA -0.024 4.292 4.320 -0.007 0.000 0.203 31 K C 1.088 177.441 176.600 -0.413 0.000 1.050 31 K CA 1.608 57.698 56.287 -0.330 0.000 0.945 31 K CB -0.245 31.982 32.500 -0.454 0.000 0.732 31 K HN 0.493 nan 8.250 nan 0.000 0.451 32 G N -1.576 107.063 108.800 -0.269 0.000 2.192 32 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.193 32 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.193 32 G C -0.197 174.661 174.900 -0.071 0.000 0.999 32 G CA -0.172 44.803 45.100 -0.208 0.000 0.659 32 G HN 0.116 nan 8.290 nan 0.000 0.503 33 F N 1.066 121.123 119.950 0.177 0.000 2.410 33 F HA 0.644 5.168 4.527 -0.006 0.000 0.334 33 F C 1.113 177.226 175.800 0.523 0.000 1.134 33 F CA -0.746 57.461 58.000 0.344 0.000 1.227 33 F CB 0.778 39.999 39.000 0.368 0.000 1.194 33 F HN 0.095 nan 8.300 nan 0.000 0.571 34 R N 2.539 123.439 120.500 0.667 0.000 2.294 34 R HA 0.481 4.817 4.340 -0.007 0.000 0.319 34 R C -1.199 175.206 176.300 0.174 0.000 0.984 34 R CA -1.016 55.306 56.100 0.369 0.000 0.861 34 R CB 0.851 31.202 30.300 0.084 0.000 1.104 34 R HN 0.626 nan 8.270 nan 0.000 0.451 35 L N 5.685 126.814 121.223 -0.155 0.000 2.361 35 L HA 0.098 4.434 4.340 -0.007 0.000 0.278 35 L C 0.087 176.782 176.870 -0.291 0.000 1.113 35 L CA 0.527 54.883 54.840 -0.806 0.000 0.849 35 L CB 1.578 43.145 42.059 -0.820 0.000 1.155 35 L HN 0.647 nan 8.230 nan 0.000 0.452 36 V N 4.566 124.250 119.914 -0.384 0.000 2.922 36 V HA 0.503 4.619 4.120 -0.007 0.000 0.242 36 V C 0.675 176.611 176.094 -0.263 0.000 1.094 36 V CA 0.783 62.957 62.300 -0.210 0.000 1.106 36 V CB -0.053 31.646 31.823 -0.206 0.000 0.799 36 V HN 0.899 nan 8.190 nan 0.000 0.474 37 A N 0.113 122.669 122.820 -0.440 0.000 2.594 37 A HA 0.878 5.194 4.320 -0.007 0.000 0.295 37 A C -1.122 176.239 177.584 -0.372 0.000 1.071 37 A CA -0.375 51.358 52.037 -0.506 0.000 0.685 37 A CB 2.194 20.520 19.000 -1.123 0.000 1.285 37 A HN 0.184 nan 8.150 nan 0.000 0.405 38 M N 1.888 121.453 119.600 -0.059 0.000 2.373 38 M HA 0.557 5.033 4.480 -0.007 0.000 0.290 38 M C -1.816 174.658 176.300 0.290 0.000 1.143 38 M CA -0.298 55.089 55.300 0.145 0.000 0.949 38 M CB 1.904 34.498 32.600 -0.012 0.000 1.756 38 M HN 0.930 nan 8.290 nan 0.000 0.494 39 K N 2.137 122.736 120.400 0.331 0.000 2.548 39 K HA 0.680 4.996 4.320 -0.007 0.000 0.282 39 K C -2.179 174.573 176.600 0.253 0.000 1.006 39 K CA -0.873 55.559 56.287 0.241 0.000 0.892 39 K CB 2.163 34.776 32.500 0.188 0.000 1.499 39 K HN 0.490 nan 8.250 nan 0.000 0.433 40 F N 2.462 122.435 119.950 0.039 0.000 2.536 40 F HA 0.617 5.140 4.527 -0.008 0.000 0.322 40 F C -1.558 174.250 175.800 0.014 0.000 1.144 40 F CA -0.737 57.277 58.000 0.023 0.000 0.924 40 F CB 1.303 40.313 39.000 0.017 0.000 1.181 40 F HN 0.657 nan 8.300 nan 0.000 0.438 41 L N 3.318 124.344 121.223 -0.329 0.000 2.622 41 L HA 0.625 4.961 4.340 -0.007 0.000 0.258 41 L C -1.634 175.051 176.870 -0.307 0.000 0.996 41 L CA -1.236 53.436 54.840 -0.280 0.000 0.858 41 L CB 2.105 44.087 42.059 -0.129 0.000 1.449 41 L HN 0.634 nan 8.230 nan 0.000 0.411 42 R N 1.990 122.344 120.500 -0.243 0.000 2.196 42 R HA 0.706 5.042 4.340 -0.007 0.000 0.340 42 R C -0.308 175.910 176.300 -0.138 0.000 1.043 42 R CA -0.018 55.979 56.100 -0.171 0.000 0.883 42 R CB 1.237 31.449 30.300 -0.146 0.000 1.078 42 R HN 0.900 nan 8.270 nan 0.000 0.462 43 A N 3.792 126.561 122.820 -0.086 0.000 2.454 43 A HA 0.184 4.500 4.320 -0.007 0.000 0.260 43 A C 0.347 177.874 177.584 -0.095 0.000 1.106 43 A CA -0.222 51.734 52.037 -0.136 0.000 0.780 43 A CB 0.347 19.360 19.000 0.023 0.000 1.044 43 A HN 0.925 nan 8.150 nan 0.000 0.498 44 S N 2.100 117.724 115.700 -0.128 0.000 2.576 44 S HA 0.059 4.525 4.470 -0.007 0.000 0.272 44 S C 0.855 175.449 174.600 -0.010 0.000 1.352 44 S CA 0.335 58.498 58.200 -0.062 0.000 1.021 44 S CB 0.548 63.707 63.200 -0.068 0.000 0.887 44 S HN 0.743 nan 8.310 nan 0.000 0.542 45 E N 0.822 121.018 120.200 -0.006 0.000 2.070 45 E HA -0.194 4.152 4.350 -0.007 0.000 0.197 45 E C 1.889 178.504 176.600 0.025 0.000 1.004 45 E CA 1.676 58.082 56.400 0.010 0.000 0.805 45 E CB -0.081 29.623 29.700 0.006 0.000 0.744 45 E HN 0.692 nan 8.360 nan 0.000 0.451 46 E N -0.190 120.019 120.200 0.015 0.000 2.072 46 E HA -0.185 4.161 4.350 -0.007 0.000 0.191 46 E C 1.943 178.539 176.600 -0.006 0.000 0.985 46 E CA 1.056 57.464 56.400 0.013 0.000 0.801 46 E CB -0.685 29.014 29.700 -0.001 0.000 0.750 46 E HN 0.409 nan 8.360 nan 0.000 0.452 47 H N 0.947 119.935 119.070 -0.137 0.000 2.319 47 H HA -0.058 4.494 4.556 -0.006 0.000 0.297 47 H C 2.129 177.331 175.328 -0.209 0.000 1.097 47 H CA 1.772 57.671 56.048 -0.249 0.000 1.285 47 H CB -0.265 29.267 29.762 -0.384 0.000 1.368 47 H HN 0.033 nan 8.280 nan 0.000 0.495 48 L N 0.052 121.245 121.223 -0.050 0.000 2.093 48 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 48 L C 2.557 179.527 176.870 0.167 0.000 1.085 48 L CA 1.110 55.985 54.840 0.059 0.000 0.755 48 L CB -0.325 41.828 42.059 0.158 0.000 0.904 48 L HN 0.243 nan 8.230 nan 0.000 0.435 49 K N 0.095 120.576 120.400 0.136 0.000 2.032 49 K HA -0.226 4.090 4.320 -0.007 0.000 0.209 49 K C 2.064 178.761 176.600 0.161 0.000 1.048 49 K CA 1.530 57.966 56.287 0.249 0.000 0.927 49 K CB -0.348 32.266 32.500 0.189 0.000 0.712 49 K HN 0.477 nan 8.250 nan 0.000 0.441 50 Q N -0.244 119.556 119.800 -0.000 0.000 2.002 50 Q HA -0.239 4.097 4.340 -0.007 0.000 0.204 50 Q C 2.234 178.174 176.000 -0.099 0.000 0.988 50 Q CA 1.930 57.681 55.803 -0.087 0.000 0.843 50 Q CB -0.416 28.195 28.738 -0.211 0.000 0.908 50 Q HN 0.477 nan 8.270 nan 0.000 0.420 51 H N -0.585 118.312 119.070 -0.289 0.000 2.319 51 H HA -0.186 4.366 4.556 -0.007 0.000 0.297 51 H C 0.630 175.817 175.328 -0.236 0.000 1.097 51 H CA 1.774 57.626 56.048 -0.325 0.000 1.285 51 H CB -0.037 29.481 29.762 -0.407 0.000 1.368 51 H HN 0.240 nan 8.280 nan 0.000 0.495 52 Y N -0.709 119.638 120.300 0.078 0.000 2.583 52 Y HA 0.137 4.684 4.550 -0.005 0.000 0.294 52 Y C 1.700 177.713 175.900 0.189 0.000 1.170 52 Y CA -0.180 58.010 58.100 0.149 0.000 1.265 52 Y CB -0.288 38.372 38.460 0.333 0.000 1.119 52 Y HN 0.256 nan 8.280 nan 0.000 0.522 53 I N 0.406 121.070 120.570 0.157 0.000 2.236 53 I HA -0.351 3.815 4.170 -0.007 0.000 0.249 53 I C 1.525 177.623 176.117 -0.031 0.000 1.102 53 I CA 1.837 63.152 61.300 0.024 0.000 1.365 53 I CB 0.053 38.040 38.000 -0.022 0.000 1.051 53 I HN 0.115 nan 8.210 nan 0.000 0.420 54 D N 0.056 120.466 120.400 0.016 0.000 2.263 54 D HA -0.083 4.553 4.640 -0.007 0.000 0.208 54 D C 1.686 177.991 176.300 0.010 0.000 0.971 54 D CA 1.159 55.165 54.000 0.010 0.000 0.867 54 D CB -0.094 40.728 40.800 0.037 0.000 0.929 54 D HN 0.401 nan 8.370 nan 0.000 0.492 55 L N 0.235 121.491 121.223 0.055 0.000 2.769 55 L HA 0.181 4.517 4.340 -0.007 0.000 0.240 55 L C 1.812 178.524 176.870 -0.263 0.000 1.163 55 L CA -0.125 54.721 54.840 0.010 0.000 0.962 55 L CB 0.079 42.263 42.059 0.208 0.000 1.258 55 L HN -0.022 nan 8.230 nan 0.000 0.513 56 K N -1.105 118.970 120.400 -0.541 0.000 2.365 56 K HA -0.067 4.249 4.320 -0.007 0.000 0.199 56 K C 0.309 176.452 176.600 -0.761 0.000 1.045 56 K CA 1.044 56.557 56.287 -1.290 0.000 0.962 56 K CB 0.105 32.023 32.500 -0.970 0.000 0.759 56 K HN 0.142 nan 8.250 nan 0.000 0.469 57 D N 0.945 121.103 120.400 -0.402 0.000 2.463 57 D HA 0.092 4.728 4.640 -0.007 0.000 0.224 57 D C -0.283 175.898 176.300 -0.198 0.000 1.174 57 D CA -0.041 53.812 54.000 -0.244 0.000 0.829 57 D CB 0.411 41.113 40.800 -0.164 0.000 0.993 57 D HN 0.106 nan 8.370 nan 0.000 0.497 58 R N 0.674 121.011 120.500 -0.271 0.000 2.598 58 R HA 0.321 4.657 4.340 -0.007 0.000 0.279 58 R C -1.630 174.490 176.300 -0.300 0.000 0.984 58 R CA -1.715 54.191 56.100 -0.325 0.000 0.999 58 R CB 0.456 30.380 30.300 -0.626 0.000 1.114 58 R HN -0.175 nan 8.270 nan 0.000 0.493 59 P HA -0.088 nan 4.420 nan 0.000 0.217 59 P C 0.955 178.257 177.300 0.002 0.000 1.151 59 P CA 1.181 64.260 63.100 -0.035 0.000 0.828 59 P CB -0.081 31.655 31.700 0.060 0.000 0.788 60 F N -3.030 116.963 119.950 0.071 0.000 2.802 60 F HA 0.182 4.704 4.527 -0.007 0.000 0.300 60 F C 1.821 177.652 175.800 0.051 0.000 1.168 60 F CA -0.428 57.599 58.000 0.045 0.000 1.433 60 F CB -1.411 37.602 39.000 0.022 0.000 1.115 60 F HN -0.207 nan 8.300 nan 0.000 0.582 61 F N 3.159 122.858 119.950 -0.418 0.000 2.075 61 F HA 0.034 4.556 4.527 -0.008 0.000 0.297 61 F C -0.652 175.098 175.800 -0.084 0.000 1.113 61 F CA 1.264 59.096 58.000 -0.279 0.000 1.218 61 F CB -1.651 37.170 39.000 -0.298 0.000 0.984 61 F HN -0.097 nan 8.300 nan 0.000 0.472 62 P HA -0.136 nan 4.420 nan 0.000 0.214 62 P C 1.788 179.011 177.300 -0.129 0.000 1.163 62 P CA 2.416 65.465 63.100 -0.086 0.000 0.889 62 P CB -0.636 31.096 31.700 0.054 0.000 0.790 63 G N -0.176 108.604 108.800 -0.034 0.000 2.440 63 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.218 63 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.218 63 G C 1.483 176.394 174.900 0.020 0.000 1.154 63 G CA 0.671 45.776 45.100 0.008 0.000 0.767 63 G HN 0.215 nan 8.290 nan 0.000 0.552 64 L N 0.954 122.169 121.223 -0.013 0.000 1.989 64 L HA -0.060 4.276 4.340 -0.007 0.000 0.211 64 L C 2.950 179.752 176.870 -0.114 0.000 1.071 64 L CA 1.638 56.469 54.840 -0.015 0.000 0.749 64 L CB -0.798 41.183 42.059 -0.131 0.000 0.890 64 L HN 0.092 nan 8.230 nan 0.000 0.431 65 V N -0.021 119.702 119.914 -0.318 0.000 2.287 65 V HA -0.350 3.766 4.120 -0.007 0.000 0.248 65 V C 2.700 178.753 176.094 -0.067 0.000 1.053 65 V CA 2.263 64.431 62.300 -0.219 0.000 1.027 65 V CB -0.780 30.805 31.823 -0.396 0.000 0.646 65 V HN 0.533 nan 8.190 nan 0.000 0.447 66 K N -0.761 119.611 120.400 -0.046 0.000 2.026 66 K HA -0.254 4.062 4.320 -0.007 0.000 0.208 66 K C 2.310 178.960 176.600 0.082 0.000 1.048 66 K CA 2.148 58.445 56.287 0.016 0.000 0.929 66 K CB -0.389 32.123 32.500 0.021 0.000 0.713 66 K HN 0.585 nan 8.250 nan 0.000 0.439 67 Y N 0.777 121.065 120.300 -0.020 0.000 2.181 67 Y HA -0.194 4.353 4.550 -0.004 0.000 0.288 67 Y C 1.836 177.753 175.900 0.028 0.000 1.146 67 Y CA 1.508 59.611 58.100 0.004 0.000 1.164 67 Y CB -0.211 38.251 38.460 0.003 0.000 0.982 67 Y HN 0.028 nan 8.280 nan 0.000 0.515 68 M N 0.791 120.288 119.600 -0.171 0.000 2.460 68 M HA -0.156 4.320 4.480 -0.007 0.000 0.263 68 M C 1.719 177.969 176.300 -0.084 0.000 1.071 68 M CA 1.169 56.323 55.300 -0.243 0.000 1.096 68 M CB -1.218 31.363 32.600 -0.032 0.000 1.408 68 M HN 0.559 nan 8.290 nan 0.000 0.463 69 N N 0.273 118.953 118.700 -0.032 0.000 2.336 69 N HA -0.042 4.694 4.740 -0.007 0.000 0.189 69 N C 1.114 176.613 175.510 -0.019 0.000 1.113 69 N CA 0.585 53.623 53.050 -0.020 0.000 0.858 69 N CB 0.427 38.909 38.487 -0.008 0.000 0.970 69 N HN 0.283 nan 8.380 nan 0.000 0.471 70 S N -1.112 114.584 115.700 -0.006 0.000 2.603 70 S HA 0.308 4.774 4.470 -0.007 0.000 0.220 70 S C 0.753 175.359 174.600 0.010 0.000 0.967 70 S CA 0.124 58.338 58.200 0.022 0.000 0.920 70 S CB 0.391 63.638 63.200 0.078 0.000 0.773 70 S HN 0.328 nan 8.310 nan 0.000 0.529 71 G N 1.043 109.830 108.800 -0.023 0.000 2.495 71 G HA2 0.528 4.484 3.960 -0.007 0.000 0.294 71 G HA3 0.528 4.484 3.960 -0.007 0.000 0.294 71 G C -3.533 171.307 174.900 -0.099 0.000 1.397 71 G CA -1.077 43.999 45.100 -0.040 0.000 0.790 71 G HN 0.077 nan 8.290 nan 0.000 0.486 72 P HA 0.446 nan 4.420 nan 0.000 0.274 72 P C -0.042 177.138 177.300 -0.200 0.000 1.237 72 P CA -0.174 62.718 63.100 -0.347 0.000 0.793 72 P CB 1.648 32.840 31.700 -0.847 0.000 0.977 73 V N -0.756 119.043 119.914 -0.192 0.000 2.815 73 V HA 0.531 4.647 4.120 -0.007 0.000 0.314 73 V C -0.387 175.737 176.094 0.050 0.000 1.064 73 V CA -1.001 61.271 62.300 -0.047 0.000 0.952 73 V CB 1.922 33.713 31.823 -0.053 0.000 1.020 73 V HN 0.217 nan 8.190 nan 0.000 0.439 74 V N 3.600 123.586 119.914 0.121 0.000 2.333 74 V HA 0.734 4.850 4.120 -0.007 0.000 0.274 74 V C 0.768 176.854 176.094 -0.013 0.000 1.028 74 V CA 0.168 62.568 62.300 0.166 0.000 0.851 74 V CB 0.749 32.666 31.823 0.157 0.000 1.000 74 V HN 1.297 nan 8.190 nan 0.000 0.456 75 A N 7.175 130.002 122.820 0.012 0.000 2.309 75 A HA 0.931 5.247 4.320 -0.007 0.000 0.298 75 A C -0.345 177.353 177.584 0.189 0.000 1.165 75 A CA -0.398 51.605 52.037 -0.056 0.000 0.821 75 A CB 0.679 19.695 19.000 0.027 0.000 1.102 75 A HN 0.819 nan 8.150 nan 0.000 0.500 76 M N 1.776 121.380 119.600 0.007 0.000 2.531 76 M HA 0.455 4.931 4.480 -0.007 0.000 0.286 76 M C -1.341 174.904 176.300 -0.093 0.000 1.232 76 M CA -0.629 54.645 55.300 -0.044 0.000 0.877 76 M CB 2.607 35.138 32.600 -0.115 0.000 1.726 76 M HN 0.323 nan 8.290 nan 0.000 0.463 77 V N 0.957 120.675 119.914 -0.326 0.000 2.495 77 V HA 0.525 4.641 4.120 -0.007 0.000 0.298 77 V C -1.597 174.243 176.094 -0.423 0.000 1.031 77 V CA -0.465 61.692 62.300 -0.239 0.000 0.871 77 V CB 1.611 33.264 31.823 -0.283 0.000 0.988 77 V HN 0.800 nan 8.190 nan 0.000 0.432 78 W N 1.938 123.153 121.300 -0.141 0.000 2.736 78 W HA 0.645 5.303 4.660 -0.003 0.000 0.335 78 W C -0.013 176.454 176.519 -0.087 0.000 1.059 78 W CA -0.417 56.865 57.345 -0.105 0.000 1.226 78 W CB 1.507 30.872 29.460 -0.159 0.000 1.416 78 W HN 0.527 nan 8.180 nan 0.000 0.505 79 E N 1.696 122.029 120.200 0.222 0.000 2.212 79 E HA 0.738 5.084 4.350 -0.007 0.000 0.268 79 E C -0.098 176.694 176.600 0.321 0.000 0.902 79 E CA -0.535 55.963 56.400 0.164 0.000 0.779 79 E CB 1.731 31.483 29.700 0.087 0.000 1.172 79 E HN 0.677 nan 8.360 nan 0.000 0.409 80 G N 2.113 111.080 108.800 0.279 0.000 2.320 80 G HA2 0.161 4.117 3.960 -0.007 0.000 0.297 80 G HA3 0.161 4.117 3.960 -0.007 0.000 0.297 80 G C -1.651 173.472 174.900 0.372 0.000 1.344 80 G CA -0.938 44.459 45.100 0.494 0.000 0.851 80 G HN 0.549 nan 8.290 nan 0.000 0.567 81 L N 1.426 122.918 121.223 0.448 0.000 2.584 81 L HA 0.344 4.680 4.340 -0.007 0.000 0.272 81 L C 1.226 178.279 176.870 0.306 0.000 1.195 81 L CA 0.713 55.741 54.840 0.314 0.000 0.920 81 L CB -0.444 41.839 42.059 0.373 0.000 1.173 81 L HN 0.729 nan 8.230 nan 0.000 0.489 82 N N 2.735 121.542 118.700 0.178 0.000 2.708 82 N HA -0.230 4.506 4.740 -0.007 0.000 0.249 82 N C 1.089 176.665 175.510 0.111 0.000 1.097 82 N CA 0.969 54.099 53.050 0.134 0.000 0.710 82 N CB -0.663 37.906 38.487 0.135 0.000 1.032 82 N HN 0.596 nan 8.380 nan 0.000 0.551 83 V N -0.401 119.533 119.914 0.033 0.000 2.490 83 V HA -0.196 3.920 4.120 -0.007 0.000 0.250 83 V C 2.111 178.119 176.094 -0.144 0.000 1.061 83 V CA 2.129 64.267 62.300 -0.269 0.000 1.064 83 V CB 0.082 31.599 31.823 -0.509 0.000 0.670 83 V HN 0.279 nan 8.190 nan 0.000 0.461 84 V N 0.256 120.148 119.914 -0.037 0.000 2.237 84 V HA -0.239 3.877 4.120 -0.007 0.000 0.245 84 V C 2.528 178.626 176.094 0.007 0.000 1.046 84 V CA 2.508 64.807 62.300 -0.003 0.000 1.007 84 V CB -0.827 31.012 31.823 0.026 0.000 0.638 84 V HN 0.536 nan 8.190 nan 0.000 0.445 85 K N 0.278 120.692 120.400 0.024 0.000 2.057 85 K HA -0.121 4.195 4.320 -0.007 0.000 0.206 85 K C 2.117 178.736 176.600 0.033 0.000 1.050 85 K CA 2.076 58.381 56.287 0.030 0.000 0.935 85 K CB -0.923 31.601 32.500 0.039 0.000 0.715 85 K HN 0.501 nan 8.250 nan 0.000 0.439 86 T N -0.475 114.112 114.554 0.054 0.000 2.857 86 T HA -0.030 4.316 4.350 -0.007 0.000 0.266 86 T C 1.713 176.437 174.700 0.040 0.000 1.048 86 T CA 1.271 63.421 62.100 0.084 0.000 1.139 86 T CB -0.601 68.400 68.868 0.222 0.000 0.874 86 T HN 0.470 nan 8.240 nan 0.000 0.455 87 G N 1.752 110.555 108.800 0.003 0.000 2.469 87 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.219 87 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.219 87 G C 1.734 176.652 174.900 0.029 0.000 1.150 87 G CA 0.430 45.549 45.100 0.031 0.000 0.763 87 G HN 0.394 nan 8.290 nan 0.000 0.561 88 R N -0.283 120.225 120.500 0.014 0.000 2.092 88 R HA -0.001 4.335 4.340 -0.007 0.000 0.231 88 R C 2.692 178.993 176.300 0.001 0.000 1.119 88 R CA 1.046 57.151 56.100 0.007 0.000 0.970 88 R CB -0.548 29.756 30.300 0.006 0.000 0.864 88 R HN 0.335 nan 8.270 nan 0.000 0.440 89 V N 1.460 121.371 119.914 -0.005 0.000 2.343 89 V HA -0.269 3.847 4.120 -0.007 0.000 0.247 89 V C 2.334 178.403 176.094 -0.041 0.000 1.051 89 V CA 1.768 64.058 62.300 -0.017 0.000 1.036 89 V CB -0.367 31.448 31.823 -0.013 0.000 0.654 89 V HN 0.313 nan 8.190 nan 0.000 0.451 90 M N -0.797 118.761 119.600 -0.071 0.000 2.213 90 M HA -0.129 4.347 4.480 -0.007 0.000 0.263 90 M C 2.051 178.306 176.300 -0.074 0.000 1.062 90 M CA 1.779 57.000 55.300 -0.131 0.000 1.105 90 M CB -0.382 32.034 32.600 -0.307 0.000 1.385 90 M HN 0.270 nan 8.290 nan 0.000 0.417 91 L N -0.490 120.724 121.223 -0.015 0.000 2.156 91 L HA 0.116 4.452 4.340 -0.007 0.000 0.208 91 L C 1.189 178.071 176.870 0.021 0.000 1.095 91 L CA 0.506 55.368 54.840 0.036 0.000 0.770 91 L CB -1.051 41.042 42.059 0.057 0.000 0.914 91 L HN 0.528 nan 8.230 nan 0.000 0.439 92 G N 0.152 108.953 108.800 0.002 0.000 2.655 92 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.680 92 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.680 92 G C -0.661 174.245 174.900 0.010 0.000 1.302 92 G CA -0.943 44.156 45.100 -0.002 0.000 0.872 92 G HN 0.048 nan 8.290 nan 0.000 0.540 93 E N -0.009 120.195 120.200 0.006 0.000 2.413 93 E HA 0.219 4.565 4.350 -0.007 0.000 0.263 93 E C 1.902 178.515 176.600 0.020 0.000 1.015 93 E CA 0.546 56.953 56.400 0.011 0.000 0.916 93 E CB 0.404 30.107 29.700 0.005 0.000 0.947 93 E HN 0.564 nan 8.360 nan 0.000 0.440 94 T N 1.620 116.191 114.554 0.028 0.000 2.685 94 T HA -0.219 4.127 4.350 -0.007 0.000 0.268 94 T C 0.972 175.683 174.700 0.017 0.000 1.034 94 T CA 1.462 63.585 62.100 0.038 0.000 1.149 94 T CB -0.164 68.732 68.868 0.047 0.000 0.860 94 T HN 0.295 nan 8.240 nan 0.000 0.449 95 N N 1.789 120.488 118.700 -0.001 0.000 2.401 95 N HA 0.128 4.864 4.740 -0.007 0.000 0.255 95 N C -2.159 173.347 175.510 -0.006 0.000 1.110 95 N CA -2.289 50.751 53.050 -0.016 0.000 0.949 95 N CB 1.545 40.016 38.487 -0.026 0.000 1.110 95 N HN -0.019 nan 8.380 nan 0.000 0.490 96 P HA -0.109 nan 4.420 nan 0.000 0.218 96 P C 0.783 178.079 177.300 -0.007 0.000 1.148 96 P CA 1.128 64.230 63.100 0.003 0.000 0.822 96 P CB 0.162 31.869 31.700 0.012 0.000 0.784 97 A N -0.119 122.694 122.820 -0.012 0.000 1.986 97 A HA -0.220 4.096 4.320 -0.007 0.000 0.220 97 A C 1.723 179.300 177.584 -0.013 0.000 1.171 97 A CA 2.107 54.137 52.037 -0.013 0.000 0.640 97 A CB -1.129 17.862 19.000 -0.015 0.000 0.811 97 A HN 0.123 nan 8.150 nan 0.000 0.451 98 D N -0.597 119.797 120.400 -0.011 0.000 2.360 98 D HA 0.135 4.771 4.640 -0.007 0.000 0.210 98 D C 0.026 176.318 176.300 -0.012 0.000 1.047 98 D CA 0.197 54.191 54.000 -0.011 0.000 0.854 98 D CB 0.209 41.004 40.800 -0.007 0.000 0.936 98 D HN 0.229 nan 8.370 nan 0.000 0.514 99 S N 1.664 117.356 115.700 -0.013 0.000 2.528 99 S HA 0.162 4.628 4.470 -0.007 0.000 0.277 99 S C 0.530 175.112 174.600 -0.030 0.000 1.297 99 S CA -0.487 57.703 58.200 -0.018 0.000 1.052 99 S CB 1.400 64.593 63.200 -0.012 0.000 0.917 99 S HN -0.054 nan 8.310 nan 0.000 0.492 100 K N 2.781 123.160 120.400 -0.036 0.000 2.185 100 K HA 0.327 4.643 4.320 -0.007 0.000 0.271 100 K C -2.658 173.902 176.600 -0.066 0.000 1.013 100 K CA -2.477 53.783 56.287 -0.045 0.000 0.943 100 K CB -0.098 32.377 32.500 -0.041 0.000 0.998 100 K HN 0.274 nan 8.250 nan 0.000 0.468 101 P HA -0.034 nan 4.420 nan 0.000 0.264 101 P C 0.727 177.967 177.300 -0.100 0.000 1.183 101 P CA 0.883 63.925 63.100 -0.096 0.000 0.763 101 P CB 0.395 32.047 31.700 -0.080 0.000 0.807 102 G N 1.344 110.064 108.800 -0.133 0.000 2.284 102 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.216 102 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.216 102 G C 0.394 175.219 174.900 -0.124 0.000 1.009 102 G CA 0.216 45.243 45.100 -0.122 0.000 0.625 102 G HN 0.825 nan 8.290 nan 0.000 0.501 103 T N -0.531 113.956 114.554 -0.113 0.000 2.849 103 T HA 0.686 5.032 4.350 -0.007 0.000 0.284 103 T C 1.752 176.396 174.700 -0.093 0.000 1.004 103 T CA 0.010 62.057 62.100 -0.088 0.000 1.021 103 T CB 1.523 70.357 68.868 -0.057 0.000 1.013 103 T HN 0.272 nan 8.240 nan 0.000 0.527 104 I N 0.693 121.258 120.570 -0.008 0.000 2.142 104 I HA -0.148 4.018 4.170 -0.007 0.000 0.240 104 I C 3.103 179.293 176.117 0.121 0.000 1.078 104 I CA 1.390 62.761 61.300 0.118 0.000 1.343 104 I CB -0.304 37.814 38.000 0.196 0.000 1.046 104 I HN 0.679 nan 8.210 nan 0.000 0.405 105 R N 0.482 121.028 120.500 0.076 0.000 2.092 105 R HA -0.071 4.265 4.340 -0.007 0.000 0.231 105 R C 2.424 178.727 176.300 0.006 0.000 1.119 105 R CA 1.286 57.428 56.100 0.070 0.000 0.970 105 R CB -0.724 29.611 30.300 0.059 0.000 0.864 105 R HN 0.458 nan 8.270 nan 0.000 0.440 106 G N 1.322 110.094 108.800 -0.047 0.000 2.440 106 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 106 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 106 G C 0.861 175.670 174.900 -0.152 0.000 1.154 106 G CA 1.040 46.090 45.100 -0.084 0.000 0.767 106 G HN 0.217 nan 8.290 nan 0.000 0.552 107 D N -0.318 119.904 120.400 -0.297 0.000 2.213 107 D HA 0.046 4.682 4.640 -0.007 0.000 0.205 107 D C 1.449 177.455 176.300 -0.490 0.000 0.961 107 D CA 0.596 54.262 54.000 -0.556 0.000 0.853 107 D CB -0.043 40.119 40.800 -1.065 0.000 0.967 107 D HN 0.375 nan 8.370 nan 0.000 0.496 108 F N -0.234 119.721 119.950 0.008 0.000 2.706 108 F HA 0.203 4.726 4.527 -0.006 0.000 0.313 108 F C 0.855 176.666 175.800 0.017 0.000 1.096 108 F CA -0.787 57.222 58.000 0.015 0.000 1.219 108 F CB 0.194 39.208 39.000 0.023 0.000 1.051 108 F HN -0.015 nan 8.300 nan 0.000 0.568 109 C N -1.957 117.437 119.300 0.156 0.000 3.332 109 C HA 0.715 5.171 4.460 -0.007 0.000 0.329 109 C C 0.773 175.794 174.990 0.050 0.000 1.434 109 C CA -0.795 58.286 59.018 0.105 0.000 1.314 109 C CB 1.091 28.899 27.740 0.114 0.000 1.664 109 C HN 0.242 nan 8.230 nan 0.000 0.457 110 I N -0.210 120.379 120.570 0.031 0.000 4.228 110 I HA 0.241 4.407 4.170 -0.007 0.000 0.298 110 I C 0.592 176.705 176.117 -0.006 0.000 1.206 110 I CA 0.345 61.650 61.300 0.010 0.000 1.322 110 I CB 0.218 38.222 38.000 0.007 0.000 1.411 110 I HN 0.773 nan 8.210 nan 0.000 0.454 111 Q N 0.712 120.502 119.800 -0.015 0.000 2.365 111 Q HA 0.274 4.610 4.340 -0.007 0.000 0.269 111 Q C 0.401 176.370 176.000 -0.052 0.000 1.061 111 Q CA -0.229 55.551 55.803 -0.039 0.000 0.816 111 Q CB 3.334 32.040 28.738 -0.053 0.000 1.325 111 Q HN 0.033 nan 8.270 nan 0.000 0.446 112 V N 3.442 123.316 119.914 -0.066 0.000 2.490 112 V HA -0.098 4.018 4.120 -0.007 0.000 0.250 112 V C 1.383 177.414 176.094 -0.104 0.000 1.061 112 V CA 2.715 64.969 62.300 -0.077 0.000 1.064 112 V CB -0.320 31.436 31.823 -0.112 0.000 0.670 112 V HN 0.969 nan 8.190 nan 0.000 0.461 113 G N -0.198 108.509 108.800 -0.155 0.000 2.679 113 G HA2 -0.057 3.899 3.960 -0.007 0.000 0.212 113 G HA3 -0.057 3.899 3.960 -0.007 0.000 0.212 113 G C 0.924 175.520 174.900 -0.506 0.000 1.137 113 G CA -0.054 44.888 45.100 -0.262 0.000 0.787 113 G HN 0.435 nan 8.290 nan 0.000 0.534 114 R N 0.859 121.193 120.500 -0.277 0.000 2.653 114 R HA 0.125 4.461 4.340 -0.007 0.000 0.269 114 R C -0.214 176.096 176.300 0.016 0.000 1.603 114 R CA -0.362 55.623 56.100 -0.192 0.000 1.671 114 R CB 0.124 30.332 30.300 -0.154 0.000 1.300 114 R HN 0.384 nan 8.270 nan 0.000 0.668 115 N N 1.633 120.394 118.700 0.103 0.000 2.321 115 N HA 0.011 4.747 4.740 -0.007 0.000 0.242 115 N C 1.188 176.796 175.510 0.164 0.000 1.141 115 N CA -0.157 52.963 53.050 0.117 0.000 0.864 115 N CB -0.327 38.215 38.487 0.091 0.000 1.100 115 N HN 0.605 nan 8.380 nan 0.000 0.510 116 I N -3.883 116.805 120.570 0.197 0.000 3.772 116 I HA -0.372 3.794 4.170 -0.007 0.000 0.161 116 I C -0.546 175.654 176.117 0.138 0.000 0.376 116 I CA 1.425 62.824 61.300 0.165 0.000 1.242 116 I CB -1.361 36.718 38.000 0.132 0.000 1.081 116 I HN 0.240 nan 8.210 nan 0.000 0.235 117 I N -0.372 120.287 120.570 0.149 0.000 2.908 117 I HA 0.577 4.743 4.170 -0.007 0.000 0.300 117 I C -1.040 175.177 176.117 0.167 0.000 1.385 117 I CA -0.736 60.633 61.300 0.116 0.000 1.004 117 I CB 2.072 40.130 38.000 0.096 0.000 1.309 117 I HN 0.313 nan 8.210 nan 0.000 0.449 118 H N 4.104 123.191 119.070 0.028 0.000 2.717 118 H HA 0.827 5.379 4.556 -0.007 0.000 0.366 118 H C -1.039 174.294 175.328 0.008 0.000 1.132 118 H CA -0.253 55.837 56.048 0.070 0.000 1.180 118 H CB 2.143 31.985 29.762 0.133 0.000 1.678 118 H HN 0.713 nan 8.280 nan 0.000 0.537 119 G N 1.962 110.336 108.800 -0.710 0.000 2.571 119 G HA2 0.415 4.371 3.960 -0.007 0.000 0.304 119 G HA3 0.415 4.371 3.960 -0.007 0.000 0.304 119 G C -1.023 173.491 174.900 -0.644 0.000 1.314 119 G CA -0.891 43.882 45.100 -0.546 0.000 0.975 119 G HN 0.696 nan 8.290 nan 0.000 0.485 120 S N 0.333 115.913 115.700 -0.199 0.000 2.558 120 S HA 0.082 4.548 4.470 -0.007 0.000 0.288 120 S C 1.064 175.676 174.600 0.019 0.000 1.318 120 S CA 0.366 58.598 58.200 0.054 0.000 1.056 120 S CB 1.136 64.440 63.200 0.173 0.000 0.853 120 S HN 0.813 nan 8.310 nan 0.000 0.505 121 D N -0.177 120.271 120.400 0.081 0.000 2.350 121 D HA 0.052 4.688 4.640 -0.007 0.000 0.213 121 D C 0.450 176.786 176.300 0.061 0.000 1.031 121 D CA 0.119 54.159 54.000 0.066 0.000 0.861 121 D CB -0.034 40.821 40.800 0.091 0.000 0.926 121 D HN 0.434 nan 8.370 nan 0.000 0.520 122 S N -2.064 113.677 115.700 0.067 0.000 2.587 122 S HA 0.297 4.763 4.470 -0.007 0.000 0.269 122 S C 0.575 175.212 174.600 0.062 0.000 1.154 122 S CA -0.437 57.797 58.200 0.058 0.000 0.824 122 S CB 1.283 64.516 63.200 0.054 0.000 1.118 122 S HN -0.199 nan 8.310 nan 0.000 0.462 123 V N 1.799 121.744 119.914 0.052 0.000 2.343 123 V HA -0.137 3.979 4.120 -0.007 0.000 0.247 123 V C 2.729 178.856 176.094 0.054 0.000 1.051 123 V CA 2.370 64.701 62.300 0.052 0.000 1.036 123 V CB -0.890 30.958 31.823 0.042 0.000 0.654 123 V HN 0.990 nan 8.190 nan 0.000 0.451 124 K N -0.025 120.404 120.400 0.048 0.000 2.026 124 K HA -0.163 4.153 4.320 -0.007 0.000 0.208 124 K C 2.386 179.017 176.600 0.052 0.000 1.048 124 K CA 1.781 58.094 56.287 0.044 0.000 0.929 124 K CB -0.192 32.329 32.500 0.035 0.000 0.713 124 K HN 0.431 nan 8.250 nan 0.000 0.439 125 S N 0.545 116.284 115.700 0.065 0.000 2.382 125 S HA -0.127 4.339 4.470 -0.007 0.000 0.228 125 S C 1.979 176.645 174.600 0.110 0.000 1.027 125 S CA 1.083 59.331 58.200 0.080 0.000 0.991 125 S CB -0.247 63.014 63.200 0.103 0.000 0.823 125 S HN 0.514 nan 8.310 nan 0.000 0.469 126 A N 1.968 124.861 122.820 0.122 0.000 1.883 126 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 126 A C 2.076 179.735 177.584 0.125 0.000 1.186 126 A CA 1.459 53.588 52.037 0.153 0.000 0.624 126 A CB -0.499 18.578 19.000 0.128 0.000 0.822 126 A HN 0.347 nan 8.150 nan 0.000 0.444 127 E N 0.067 120.319 120.200 0.086 0.000 2.106 127 E HA -0.146 4.200 4.350 -0.007 0.000 0.192 127 E C 1.967 178.604 176.600 0.061 0.000 0.984 127 E CA 1.246 57.688 56.400 0.070 0.000 0.806 127 E CB -0.300 29.430 29.700 0.051 0.000 0.750 127 E HN 0.683 nan 8.360 nan 0.000 0.458 128 K N 0.766 121.196 120.400 0.050 0.000 2.057 128 K HA -0.124 4.192 4.320 -0.007 0.000 0.207 128 K C 2.170 178.788 176.600 0.029 0.000 1.049 128 K CA 1.222 57.526 56.287 0.028 0.000 0.931 128 K CB -0.034 32.473 32.500 0.012 0.000 0.714 128 K HN 0.131 nan 8.250 nan 0.000 0.440 129 E N 0.670 120.896 120.200 0.043 0.000 2.072 129 E HA -0.150 4.196 4.350 -0.007 0.000 0.191 129 E C 2.041 178.604 176.600 -0.061 0.000 0.985 129 E CA 0.961 57.352 56.400 -0.015 0.000 0.801 129 E CB -0.094 29.590 29.700 -0.027 0.000 0.750 129 E HN 0.253 nan 8.360 nan 0.000 0.452 130 I N 1.003 121.611 120.570 0.063 0.000 2.208 130 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 130 I C 2.368 178.620 176.117 0.226 0.000 1.097 130 I CA 0.925 62.355 61.300 0.217 0.000 1.363 130 I CB -0.196 37.921 38.000 0.196 0.000 1.051 130 I HN -0.003 nan 8.210 nan 0.000 0.413 131 S N 0.663 116.436 115.700 0.122 0.000 2.382 131 S HA -0.155 4.311 4.470 -0.007 0.000 0.228 131 S C 1.872 176.506 174.600 0.057 0.000 1.027 131 S CA 1.172 59.426 58.200 0.090 0.000 0.991 131 S CB -0.336 62.892 63.200 0.046 0.000 0.823 131 S HN 0.324 nan 8.310 nan 0.000 0.469 132 L N -0.245 120.987 121.223 0.015 0.000 2.109 132 L HA 0.115 4.451 4.340 -0.007 0.000 0.207 132 L C 1.504 178.318 176.870 -0.094 0.000 1.086 132 L CA 1.594 56.371 54.840 -0.106 0.000 0.760 132 L CB -0.505 41.395 42.059 -0.264 0.000 0.910 132 L HN 0.361 nan 8.230 nan 0.000 0.437 133 W N -1.911 119.306 121.300 -0.139 0.000 2.872 133 W HA 0.231 4.889 4.660 -0.004 0.000 0.266 133 W C 0.158 176.397 176.519 -0.467 0.000 1.276 133 W CA -0.292 56.891 57.345 -0.269 0.000 1.471 133 W CB 0.145 29.339 29.460 -0.443 0.000 1.071 133 W HN -0.141 nan 8.180 nan 0.000 0.619 134 F N 0.746 120.812 119.950 0.192 0.000 2.551 134 F HA 0.377 4.899 4.527 -0.010 0.000 0.316 134 F C 0.366 176.207 175.800 0.068 0.000 1.089 134 F CA -1.648 56.429 58.000 0.129 0.000 0.915 134 F CB 1.217 40.296 39.000 0.132 0.000 1.186 134 F HN -0.535 nan 8.300 nan 0.000 0.456 135 K N 3.344 123.886 120.400 0.236 0.000 2.237 135 K HA 0.189 4.505 4.320 -0.007 0.000 0.270 135 K C -1.876 174.812 176.600 0.146 0.000 1.015 135 K CA -1.288 55.084 56.287 0.141 0.000 0.949 135 K CB 0.553 33.111 32.500 0.096 0.000 0.976 135 K HN 0.235 nan 8.250 nan 0.000 0.472 136 P HA -0.240 nan 4.420 nan 0.000 0.216 136 P C 0.604 177.936 177.300 0.053 0.000 1.150 136 P CA 1.263 64.403 63.100 0.067 0.000 0.843 136 P CB 0.164 31.891 31.700 0.044 0.000 0.787 137 E N 0.198 120.431 120.200 0.055 0.000 2.409 137 E HA -0.164 4.182 4.350 -0.007 0.000 0.198 137 E C 1.215 177.845 176.600 0.050 0.000 1.024 137 E CA 0.918 57.344 56.400 0.043 0.000 0.861 137 E CB -0.795 28.927 29.700 0.038 0.000 0.788 137 E HN 0.441 nan 8.360 nan 0.000 0.521 138 E N 0.693 120.944 120.200 0.084 0.000 2.481 138 E HA 0.109 4.455 4.350 -0.007 0.000 0.195 138 E C 0.180 176.770 176.600 -0.016 0.000 1.047 138 E CA -0.061 56.398 56.400 0.097 0.000 0.867 138 E CB 0.128 29.994 29.700 0.277 0.000 0.858 138 E HN 0.237 nan 8.360 nan 0.000 0.513 139 L N 2.037 123.237 121.223 -0.038 0.000 2.260 139 L HA 0.232 4.568 4.340 -0.007 0.000 0.289 139 L C -0.380 176.467 176.870 -0.038 0.000 1.057 139 L CA -0.648 54.135 54.840 -0.095 0.000 0.811 139 L CB 1.037 43.051 42.059 -0.074 0.000 1.184 139 L HN -0.186 nan 8.230 nan 0.000 0.429 140 V N 1.856 121.755 119.914 -0.025 0.000 2.394 140 V HA 0.230 4.346 4.120 -0.007 0.000 0.282 140 V C -0.183 175.983 176.094 0.119 0.000 1.031 140 V CA -0.515 61.818 62.300 0.056 0.000 0.881 140 V CB 1.795 33.660 31.823 0.070 0.000 0.982 140 V HN 0.602 nan 8.190 nan 0.000 0.451 141 D N 4.268 124.733 120.400 0.107 0.000 2.233 141 D HA 0.559 5.195 4.640 -0.007 0.000 0.240 141 D C -0.918 175.494 176.300 0.187 0.000 1.074 141 D CA 0.024 54.066 54.000 0.069 0.000 0.838 141 D CB 0.973 41.784 40.800 0.017 0.000 1.124 141 D HN 0.532 nan 8.370 nan 0.000 0.475 142 Y N 0.198 120.481 120.300 -0.028 0.000 2.713 142 Y HA 0.466 5.011 4.550 -0.008 0.000 0.335 142 Y C -1.506 174.386 175.900 -0.012 0.000 1.222 142 Y CA -1.405 56.685 58.100 -0.018 0.000 1.061 142 Y CB 0.902 39.356 38.460 -0.010 0.000 1.314 142 Y HN 0.158 nan 8.280 nan 0.000 0.453 143 K N 1.699 122.104 120.400 0.008 0.000 2.307 143 K HA 0.537 4.853 4.320 -0.007 0.000 0.263 143 K C -0.516 176.127 176.600 0.070 0.000 0.973 143 K CA -0.669 55.576 56.287 -0.071 0.000 0.846 143 K CB 1.526 33.996 32.500 -0.050 0.000 1.100 143 K HN 0.832 nan 8.250 nan 0.000 0.438 144 S N 3.126 118.855 115.700 0.048 0.000 2.549 144 S HA -0.028 4.438 4.470 -0.007 0.000 0.283 144 S C 1.607 176.331 174.600 0.207 0.000 1.320 144 S CA -0.536 57.778 58.200 0.191 0.000 1.058 144 S CB 0.027 63.360 63.200 0.221 0.000 0.882 144 S HN 0.847 nan 8.310 nan 0.000 0.498 145 C N 3.748 123.169 119.300 0.201 0.000 2.419 145 C HA 0.196 4.652 4.460 -0.007 0.000 0.283 145 C C 2.109 177.239 174.990 0.234 0.000 1.373 145 C CA 0.443 59.573 59.018 0.187 0.000 1.781 145 C CB -2.007 25.826 27.740 0.156 0.000 1.886 145 C HN 0.883 nan 8.230 nan 0.000 0.520 146 A N -0.780 122.188 122.820 0.246 0.000 2.345 146 A HA 0.172 4.488 4.320 -0.007 0.000 0.225 146 A C 1.671 179.417 177.584 0.270 0.000 1.243 146 A CA 0.603 52.823 52.037 0.304 0.000 0.875 146 A CB -1.114 18.013 19.000 0.212 0.000 0.929 146 A HN 0.775 nan 8.150 nan 0.000 0.502 147 H N 0.919 120.087 119.070 0.163 0.000 2.353 147 H HA -0.166 4.387 4.556 -0.006 0.000 0.298 147 H C 0.832 176.232 175.328 0.120 0.000 1.103 147 H CA 2.324 58.474 56.048 0.170 0.000 1.293 147 H CB 0.187 30.025 29.762 0.126 0.000 1.372 147 H HN 0.375 nan 8.280 nan 0.000 0.501 148 D N -1.255 119.171 120.400 0.043 0.000 2.363 148 D HA -0.074 4.562 4.640 -0.007 0.000 0.226 148 D C 0.950 176.953 176.300 -0.495 0.000 1.020 148 D CA 0.467 54.342 54.000 -0.209 0.000 0.892 148 D CB -0.281 40.355 40.800 -0.274 0.000 0.900 148 D HN 0.597 nan 8.370 nan 0.000 0.531 149 W N -0.338 120.949 121.300 -0.021 0.000 3.107 149 W HA 0.108 4.764 4.660 -0.007 0.000 0.293 149 W C 1.864 178.294 176.519 -0.147 0.000 1.239 149 W CA -0.164 57.144 57.345 -0.062 0.000 1.653 149 W CB 0.279 29.715 29.460 -0.039 0.000 1.068 149 W HN -0.218 nan 8.180 nan 0.000 0.615 150 V N -1.197 118.664 119.914 -0.088 0.000 2.825 150 V HA -0.001 4.115 4.120 -0.007 0.000 0.246 150 V C -0.316 175.375 176.094 -0.672 0.000 1.068 150 V CA 0.929 62.991 62.300 -0.397 0.000 1.088 150 V CB -0.475 31.047 31.823 -0.501 0.000 0.733 150 V HN -0.110 nan 8.190 nan 0.000 0.468 151 Y N 0.626 120.775 120.300 -0.252 0.000 2.409 151 Y HA 0.478 5.024 4.550 -0.007 0.000 0.343 151 Y C 0.562 176.364 175.900 -0.163 0.000 0.973 151 Y CA -1.719 56.249 58.100 -0.220 0.000 1.064 151 Y CB 1.098 39.358 38.460 -0.333 0.000 1.207 151 Y HN 0.213 nan 8.280 nan 0.000 0.452 152 E N 0.000 120.235 120.200 0.058 0.000 2.725 152 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 152 E CA 0.000 56.402 56.400 0.003 0.000 0.976 152 E CB 0.000 29.701 29.700 0.002 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440