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 2btj_1_C DATA FIRST_RESID 1 DATA SEQUENCE GGAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA XXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.963 174.900 0.104 0.000 0.946 1 G CA 0.000 45.190 45.100 0.149 0.000 0.502 2 G N 0.908 109.749 108.800 0.069 0.000 4.754 2 G HA2 -0.069 3.892 3.960 0.001 0.000 0.222 2 G HA3 -0.069 3.892 3.960 0.001 0.000 0.222 2 G C 1.892 176.833 174.900 0.069 0.000 1.377 2 G CA 2.356 47.486 45.100 0.050 0.000 0.942 2 G HN 1.857 nan 8.290 nan 0.000 0.671 3 A N 0.922 123.794 122.820 0.087 0.000 1.851 3 A HA 0.361 4.682 4.320 0.001 0.000 0.216 3 A C 1.485 179.108 177.584 0.064 0.000 1.195 3 A CA 1.663 53.751 52.037 0.085 0.000 0.622 3 A CB -0.339 18.732 19.000 0.118 0.000 0.831 3 A HN 0.953 nan 8.150 nan 0.000 0.444 4 I N 0.161 120.790 120.570 0.097 0.000 2.365 4 I HA 0.237 4.407 4.170 0.001 0.000 0.291 4 I C -0.321 175.899 176.117 0.171 0.000 1.004 4 I CA -0.648 60.675 61.300 0.039 0.000 1.311 4 I CB 1.413 39.389 38.000 -0.039 0.000 1.401 4 I HN 0.045 nan 8.210 nan 0.000 0.491 5 K N 7.263 127.711 120.400 0.080 0.000 2.118 5 K HA 0.318 4.638 4.320 0.001 0.000 0.264 5 K C -1.743 175.004 176.600 0.245 0.000 1.000 5 K CA -1.811 54.557 56.287 0.134 0.000 0.929 5 K CB 0.538 33.063 32.500 0.041 0.000 1.021 5 K HN 0.134 nan 8.250 nan 0.000 0.463 6 P HA -0.149 nan 4.420 nan 0.000 0.216 6 P C -0.939 176.496 177.300 0.225 0.000 1.150 6 P CA 1.384 64.659 63.100 0.293 0.000 0.843 6 P CB 0.276 32.054 31.700 0.130 0.000 0.787 7 D N -1.233 119.256 120.400 0.148 0.000 2.492 7 D HA 0.333 4.973 4.640 0.001 0.000 0.248 7 D C -0.185 176.177 176.300 0.104 0.000 1.101 7 D CA -0.222 53.860 54.000 0.135 0.000 0.840 7 D CB 0.695 41.555 40.800 0.101 0.000 1.209 7 D HN -0.187 nan 8.370 nan 0.000 0.524 8 M N 1.623 121.316 119.600 0.155 0.000 2.602 8 M HA 0.456 4.936 4.480 0.001 0.000 0.312 8 M C -0.313 176.086 176.300 0.164 0.000 1.181 8 M CA -0.948 54.415 55.300 0.105 0.000 0.910 8 M CB 1.894 34.559 32.600 0.110 0.000 1.723 8 M HN 0.081 nan 8.290 nan 0.000 0.459 9 K N 2.082 122.524 120.400 0.070 0.000 2.123 9 K HA 0.787 5.108 4.320 0.001 0.000 0.248 9 K C -0.727 175.930 176.600 0.095 0.000 0.969 9 K CA -0.490 55.835 56.287 0.064 0.000 0.882 9 K CB 1.677 34.177 32.500 -0.001 0.000 1.080 9 K HN 0.660 nan 8.250 nan 0.000 0.441 10 I N 1.074 121.685 120.570 0.069 0.000 2.533 10 I HA 0.287 4.457 4.170 0.001 0.000 0.290 10 I C -0.205 175.887 176.117 -0.042 0.000 1.056 10 I CA -0.803 60.542 61.300 0.076 0.000 1.057 10 I CB 2.041 40.108 38.000 0.112 0.000 1.240 10 I HN 0.431 nan 8.210 nan 0.000 0.423 11 N N 7.305 125.922 118.700 -0.138 0.000 2.238 11 N HA 0.747 5.487 4.740 0.001 0.000 0.302 11 N C -1.942 173.554 175.510 -0.023 0.000 1.072 11 N CA -0.401 52.564 53.050 -0.143 0.000 0.792 11 N CB 3.059 41.327 38.487 -0.365 0.000 1.425 11 N HN 0.726 nan 8.380 nan 0.000 0.478 12 L N 1.814 123.060 121.223 0.039 0.000 2.582 12 L HA 0.594 4.935 4.340 0.001 0.000 0.257 12 L C -1.787 175.133 176.870 0.084 0.000 0.974 12 L CA -0.740 54.147 54.840 0.078 0.000 0.851 12 L CB 2.254 44.363 42.059 0.083 0.000 1.424 12 L HN 0.665 nan 8.230 nan 0.000 0.412 13 R N 4.404 124.954 120.500 0.083 0.000 2.533 13 R HA 0.597 4.938 4.340 0.001 0.000 0.288 13 R C -1.837 174.499 176.300 0.061 0.000 1.039 13 R CA -0.642 55.503 56.100 0.075 0.000 0.909 13 R CB 1.916 32.260 30.300 0.072 0.000 1.195 13 R HN 0.835 nan 8.270 nan 0.000 0.438 14 M N 3.418 123.059 119.600 0.068 0.000 2.383 14 M HA 0.427 4.907 4.480 0.001 0.000 0.325 14 M C -1.494 174.808 176.300 0.004 0.000 1.092 14 M CA -0.422 54.912 55.300 0.057 0.000 0.961 14 M CB 2.013 34.681 32.600 0.113 0.000 1.672 14 M HN 0.777 nan 8.290 nan 0.000 0.438 15 E N 2.971 123.122 120.200 -0.081 0.000 2.272 15 E HA 0.791 5.141 4.350 0.001 0.000 0.269 15 E C -1.231 175.099 176.600 -0.449 0.000 0.877 15 E CA -0.650 55.610 56.400 -0.233 0.000 0.755 15 E CB 2.351 31.998 29.700 -0.089 0.000 1.192 15 E HN 0.947 nan 8.360 nan 0.000 0.422 16 G N 2.340 110.562 108.800 -0.963 0.000 2.554 16 G HA2 0.319 4.280 3.960 0.001 0.000 0.306 16 G HA3 0.319 4.280 3.960 0.001 0.000 0.306 16 G C -1.686 172.585 174.900 -1.049 0.000 1.320 16 G CA -0.627 43.815 45.100 -1.097 0.000 0.800 16 G HN 0.444 nan 8.290 nan 0.000 0.481 17 N N -0.681 117.761 118.700 -0.430 0.000 2.537 17 N HA 0.445 5.185 4.740 0.001 0.000 0.281 17 N C -1.926 173.773 175.510 0.316 0.000 1.097 17 N CA -0.199 52.904 53.050 0.089 0.000 0.964 17 N CB 2.286 40.899 38.487 0.210 0.000 1.588 17 N HN 0.392 nan 8.380 nan 0.000 0.511 18 V N 3.848 124.011 119.914 0.415 0.000 2.444 18 V HA 0.355 4.475 4.120 0.001 0.000 0.294 18 V C 0.251 176.468 176.094 0.205 0.000 1.022 18 V CA -0.603 61.812 62.300 0.192 0.000 0.850 18 V CB 1.122 32.702 31.823 -0.406 0.000 0.992 18 V HN 0.844 nan 8.190 nan 0.000 0.426 19 N N 3.962 122.784 118.700 0.203 0.000 2.708 19 N HA -0.219 4.521 4.740 0.001 0.000 0.249 19 N C 1.100 176.728 175.510 0.196 0.000 1.097 19 N CA 1.917 55.080 53.050 0.189 0.000 0.710 19 N CB -0.941 37.661 38.487 0.192 0.000 1.032 19 N HN 1.451 nan 8.380 nan 0.000 0.551 20 G N -1.934 106.990 108.800 0.206 0.000 2.213 20 G HA2 -0.348 3.613 3.960 0.001 0.000 0.236 20 G HA3 -0.348 3.613 3.960 0.001 0.000 0.236 20 G C -0.125 174.929 174.900 0.258 0.000 0.991 20 G CA 0.370 45.587 45.100 0.195 0.000 0.629 20 G HN 0.798 nan 8.290 nan 0.000 0.517 21 H N 0.589 119.811 119.070 0.253 0.000 2.652 21 H HA 0.616 5.172 4.556 0.000 0.000 0.298 21 H C 0.403 175.991 175.328 0.433 0.000 1.076 21 H CA -0.208 56.037 56.048 0.327 0.000 1.360 21 H CB 0.334 30.319 29.762 0.371 0.000 1.421 21 H HN 0.485 nan 8.280 nan 0.000 0.464 22 H N 4.874 123.837 119.070 -0.179 0.000 2.551 22 H HA 0.416 4.972 4.556 0.000 0.000 0.358 22 H C -1.053 174.248 175.328 -0.044 0.000 1.151 22 H CA -0.082 55.881 56.048 -0.141 0.000 1.374 22 H CB 0.313 29.988 29.762 -0.145 0.000 1.473 22 H HN 0.533 nan 8.280 nan 0.000 0.574 23 F N 0.631 120.027 119.950 -0.924 0.000 2.744 23 F HA 0.548 5.076 4.527 0.000 0.000 0.311 23 F C -2.321 173.187 175.800 -0.487 0.000 1.144 23 F CA -1.163 56.522 58.000 -0.525 0.000 0.938 23 F CB 0.461 39.401 39.000 -0.099 0.000 1.292 23 F HN 0.364 nan 8.300 nan 0.000 0.444 24 V N 2.958 122.853 119.914 -0.033 0.000 2.686 24 V HA 0.617 4.737 4.120 0.001 0.000 0.306 24 V C -0.669 175.507 176.094 0.136 0.000 1.065 24 V CA -0.672 61.633 62.300 0.008 0.000 0.894 24 V CB 1.951 33.783 31.823 0.015 0.000 1.004 24 V HN 0.762 nan 8.190 nan 0.000 0.424 25 I N 3.250 123.910 120.570 0.150 0.000 2.499 25 I HA 0.482 4.653 4.170 0.001 0.000 0.288 25 I C -1.100 175.090 176.117 0.122 0.000 1.048 25 I CA -0.547 60.846 61.300 0.156 0.000 1.062 25 I CB 2.277 40.392 38.000 0.191 0.000 1.238 25 I HN 0.475 nan 8.210 nan 0.000 0.426 26 D N 4.201 124.666 120.400 0.108 0.000 2.193 26 D HA 0.626 5.266 4.640 0.001 0.000 0.249 26 D C 0.017 176.373 176.300 0.093 0.000 1.034 26 D CA 0.016 54.071 54.000 0.091 0.000 0.902 26 D CB 2.279 43.125 40.800 0.077 0.000 1.182 26 D HN 0.720 nan 8.370 nan 0.000 0.436 27 G N 0.096 108.944 108.800 0.081 0.000 2.662 27 G HA2 0.486 4.446 3.960 0.001 0.000 0.302 27 G HA3 0.486 4.446 3.960 0.001 0.000 0.302 27 G C -1.548 173.381 174.900 0.049 0.000 1.389 27 G CA -0.610 44.534 45.100 0.074 0.000 0.998 27 G HN 0.361 nan 8.290 nan 0.000 0.502 28 D N 0.232 120.656 120.400 0.041 0.000 2.855 28 D HA 0.656 5.297 4.640 0.001 0.000 0.241 28 D C 0.292 176.605 176.300 0.022 0.000 1.277 28 D CA 0.053 54.067 54.000 0.023 0.000 0.918 28 D CB 1.515 42.330 40.800 0.024 0.000 1.462 28 D HN 0.744 nan 8.370 nan 0.000 0.559 29 G N 1.039 109.847 108.800 0.014 0.000 2.706 29 G HA2 0.719 4.680 3.960 0.001 0.000 0.307 29 G HA3 0.719 4.680 3.960 0.001 0.000 0.307 29 G C -1.040 173.873 174.900 0.021 0.000 1.307 29 G CA -0.325 44.782 45.100 0.012 0.000 0.790 29 G HN 0.674 nan 8.290 nan 0.000 0.503 30 T N -3.452 111.114 114.554 0.019 0.000 2.843 30 T HA 0.875 5.225 4.350 0.001 0.000 0.302 30 T C -0.177 174.553 174.700 0.050 0.000 1.232 30 T CA -0.030 62.109 62.100 0.066 0.000 1.009 30 T CB 1.904 70.816 68.868 0.073 0.000 1.254 30 T HN 2.157 nan 8.240 nan 0.000 0.504 31 G N 0.175 109.096 108.800 0.202 0.000 2.576 31 G HA2 0.586 4.546 3.960 0.001 0.000 0.290 31 G HA3 0.586 4.546 3.960 0.001 0.000 0.290 31 G C -2.064 173.125 174.900 0.481 0.000 1.442 31 G CA -1.148 44.130 45.100 0.298 0.000 0.792 31 G HN 0.749 nan 8.290 nan 0.000 0.491 32 K N 2.219 122.874 120.400 0.425 0.000 2.478 32 K HA 0.319 4.639 4.320 0.001 0.000 0.236 32 K C -1.696 175.058 176.600 0.257 0.000 1.021 32 K CA -1.834 54.635 56.287 0.304 0.000 1.010 32 K CB 2.915 35.553 32.500 0.231 0.000 1.331 32 K HN 0.210 nan 8.250 nan 0.000 0.470 33 P HA -0.204 nan 4.420 nan 0.000 0.216 33 P C 0.663 177.771 177.300 -0.320 0.000 1.153 33 P CA 1.474 64.335 63.100 -0.398 0.000 0.858 33 P CB 0.080 31.331 31.700 -0.749 0.000 0.789 34 F N 0.251 120.229 119.950 0.047 0.000 2.661 34 F HA 0.053 4.581 4.527 0.001 0.000 0.298 34 F C 2.160 178.018 175.800 0.096 0.000 1.137 34 F CA 0.755 58.795 58.000 0.066 0.000 1.454 34 F CB -0.573 38.457 39.000 0.050 0.000 1.103 34 F HN -0.038 nan 8.300 nan 0.000 0.577 35 E N -0.364 119.981 120.200 0.242 0.000 2.481 35 E HA 0.177 4.528 4.350 0.001 0.000 0.198 35 E C 1.434 178.173 176.600 0.231 0.000 1.027 35 E CA 0.311 56.838 56.400 0.212 0.000 0.900 35 E CB 0.331 30.137 29.700 0.176 0.000 0.993 35 E HN 0.294 nan 8.360 nan 0.000 0.482 36 G N 2.688 111.611 108.800 0.206 0.000 2.323 36 G HA2 -0.317 3.644 3.960 0.001 0.000 0.292 36 G HA3 -0.317 3.644 3.960 0.001 0.000 0.292 36 G C -0.194 174.880 174.900 0.289 0.000 1.040 36 G CA 0.749 45.981 45.100 0.221 0.000 0.942 36 G HN 0.126 nan 8.290 nan 0.000 0.506 37 K N -0.287 120.267 120.400 0.257 0.000 2.422 37 K HA 0.649 4.969 4.320 0.001 0.000 0.251 37 K C 0.038 176.678 176.600 0.067 0.000 0.933 37 K CA -0.776 55.579 56.287 0.114 0.000 0.798 37 K CB 1.948 34.515 32.500 0.111 0.000 1.238 37 K HN 0.567 nan 8.250 nan 0.000 0.428 38 Q N -0.087 119.600 119.800 -0.188 0.000 2.482 38 Q HA 0.643 4.983 4.340 0.001 0.000 0.286 38 Q C -1.529 174.377 176.000 -0.156 0.000 1.007 38 Q CA -0.947 54.664 55.803 -0.321 0.000 0.801 38 Q CB 2.322 30.494 28.738 -0.942 0.000 1.455 38 Q HN 0.416 nan 8.270 nan 0.000 0.398 39 S N 0.977 116.635 115.700 -0.071 0.000 2.556 39 S HA 0.831 5.301 4.470 0.001 0.000 0.271 39 S C -1.660 172.944 174.600 0.007 0.000 1.135 39 S CA -0.689 57.550 58.200 0.065 0.000 0.858 39 S CB 1.860 65.165 63.200 0.175 0.000 1.114 39 S HN 0.713 nan 8.310 nan 0.000 0.468 40 M N 2.666 122.291 119.600 0.043 0.000 2.414 40 M HA 0.407 4.888 4.480 0.001 0.000 0.287 40 M C -2.279 174.055 176.300 0.057 0.000 1.181 40 M CA -0.422 54.900 55.300 0.036 0.000 0.933 40 M CB 1.897 34.513 32.600 0.026 0.000 1.732 40 M HN 0.560 nan 8.290 nan 0.000 0.486 41 D N 5.218 125.646 120.400 0.047 0.000 2.329 41 D HA 0.497 5.137 4.640 0.001 0.000 0.232 41 D C -0.940 175.395 176.300 0.059 0.000 1.088 41 D CA -0.051 53.974 54.000 0.042 0.000 0.835 41 D CB 1.493 42.309 40.800 0.025 0.000 1.078 41 D HN 0.513 nan 8.370 nan 0.000 0.495 42 L N 1.571 122.838 121.223 0.073 0.000 2.334 42 L HA 0.463 4.803 4.340 0.001 0.000 0.275 42 L C 0.378 177.297 176.870 0.083 0.000 1.036 42 L CA -0.569 54.340 54.840 0.115 0.000 0.807 42 L CB 1.675 43.867 42.059 0.222 0.000 1.231 42 L HN 0.240 nan 8.230 nan 0.000 0.438 43 E N 1.496 121.757 120.200 0.101 0.000 2.281 43 E HA 0.306 4.656 4.350 0.001 0.000 0.266 43 E C -1.527 175.137 176.600 0.107 0.000 0.893 43 E CA -0.627 55.820 56.400 0.079 0.000 0.798 43 E CB 2.208 31.941 29.700 0.055 0.000 1.245 43 E HN 0.302 nan 8.360 nan 0.000 0.410 44 V N 5.889 125.871 119.914 0.114 0.000 2.446 44 V HA 0.024 4.144 4.120 0.001 0.000 0.276 44 V C 1.166 177.318 176.094 0.098 0.000 1.030 44 V CA 0.198 62.575 62.300 0.127 0.000 1.033 44 V CB 0.858 32.754 31.823 0.122 0.000 0.993 44 V HN 0.655 nan 8.190 nan 0.000 0.477 45 K N 3.068 123.528 120.400 0.100 0.000 2.284 45 K HA 0.245 4.566 4.320 0.001 0.000 0.198 45 K C 0.390 177.043 176.600 0.088 0.000 1.048 45 K CA 0.576 56.913 56.287 0.083 0.000 0.987 45 K CB 0.633 33.180 32.500 0.078 0.000 0.800 45 K HN 0.745 nan 8.250 nan 0.000 0.486 46 E N -1.101 119.161 120.200 0.102 0.000 2.356 46 E HA 0.406 4.756 4.350 0.001 0.000 0.275 46 E C -0.231 176.448 176.600 0.131 0.000 0.904 46 E CA -0.291 56.176 56.400 0.111 0.000 0.757 46 E CB 2.109 31.886 29.700 0.128 0.000 1.232 46 E HN 0.146 nan 8.360 nan 0.000 0.442 47 G N 1.515 110.405 108.800 0.151 0.000 2.176 47 G HA2 -0.238 3.722 3.960 0.001 0.000 0.253 47 G HA3 -0.238 3.722 3.960 0.001 0.000 0.253 47 G C 0.435 175.530 174.900 0.324 0.000 0.979 47 G CA -0.177 45.063 45.100 0.233 0.000 0.641 47 G HN 0.748 nan 8.290 nan 0.000 0.530 48 G N 0.706 109.606 108.800 0.167 0.000 2.395 48 G HA2 0.659 4.619 3.960 0.001 0.000 0.283 48 G HA3 0.659 4.619 3.960 0.001 0.000 0.283 48 G C -1.391 173.548 174.900 0.066 0.000 1.178 48 G CA -0.415 44.739 45.100 0.090 0.000 0.837 48 G HN 0.318 nan 8.290 nan 0.000 0.518 49 P HA 0.253 nan 4.420 nan 0.000 0.279 49 P C 0.073 177.286 177.300 -0.146 0.000 1.239 49 P CA -0.491 62.585 63.100 -0.040 0.000 0.789 49 P CB 1.455 33.132 31.700 -0.039 0.000 0.933 50 L N 4.980 126.045 121.223 -0.262 0.000 2.525 50 L HA 0.036 4.376 4.340 0.001 0.000 0.278 50 L C -0.868 175.619 176.870 -0.639 0.000 1.218 50 L CA -1.012 53.459 54.840 -0.615 0.000 0.878 50 L CB -0.060 41.378 42.059 -1.035 0.000 1.127 50 L HN 0.334 nan 8.230 nan 0.000 0.492 51 P HA 0.045 nan 4.420 nan 0.000 0.257 51 P C -0.607 176.538 177.300 -0.258 0.000 1.325 51 P CA 0.294 63.160 63.100 -0.391 0.000 0.850 51 P CB -0.053 31.440 31.700 -0.345 0.000 1.324 52 F N -2.052 117.705 119.950 -0.322 0.000 2.650 52 F HA 0.804 5.332 4.527 0.001 0.000 0.320 52 F C -0.527 175.039 175.800 -0.390 0.000 1.091 52 F CA -2.434 55.351 58.000 -0.359 0.000 0.962 52 F CB 0.364 39.128 39.000 -0.393 0.000 1.363 52 F HN -0.213 nan 8.300 nan 0.000 0.482 53 A N 1.578 124.303 122.820 -0.158 0.000 2.545 53 A HA 0.138 4.459 4.320 0.001 0.000 0.253 53 A C 0.586 178.048 177.584 -0.203 0.000 1.074 53 A CA -0.175 51.703 52.037 -0.265 0.000 0.760 53 A CB -0.864 17.986 19.000 -0.250 0.000 1.005 53 A HN 0.924 nan 8.150 nan 0.000 0.506 54 F N 1.845 121.469 119.950 -0.543 0.000 2.250 54 F HA -0.188 4.339 4.527 0.001 0.000 0.301 54 F C 1.600 177.308 175.800 -0.153 0.000 1.077 54 F CA 2.243 59.998 58.000 -0.409 0.000 1.348 54 F CB 0.153 38.843 39.000 -0.515 0.000 1.040 54 F HN 0.708 nan 8.300 nan 0.000 0.509 55 D N 0.696 121.103 120.400 0.012 0.000 2.221 55 D HA -0.214 4.426 4.640 0.001 0.000 0.204 55 D C 2.324 178.817 176.300 0.321 0.000 0.982 55 D CA 1.782 55.852 54.000 0.118 0.000 0.857 55 D CB -0.483 40.235 40.800 -0.135 0.000 0.934 55 D HN 0.564 nan 8.370 nan 0.000 0.475 56 I N -1.972 118.721 120.570 0.205 0.000 2.614 56 I HA -0.159 4.011 4.170 0.001 0.000 0.258 56 I C 1.870 178.213 176.117 0.377 0.000 1.189 56 I CA 0.997 62.598 61.300 0.502 0.000 1.462 56 I CB -0.333 37.862 38.000 0.326 0.000 1.092 56 I HN -0.096 nan 8.210 nan 0.000 0.442 57 L N 1.329 122.485 121.223 -0.111 0.000 2.375 57 L HA -0.003 4.337 4.340 0.001 0.000 0.215 57 L C 2.854 179.701 176.870 -0.038 0.000 1.108 57 L CA 1.066 55.661 54.840 -0.408 0.000 0.830 57 L CB -1.029 40.543 42.059 -0.812 0.000 0.959 57 L HN 0.383 nan 8.230 nan 0.000 0.457 58 T N -2.384 112.241 114.554 0.119 0.000 2.653 58 T HA -0.296 4.054 4.350 0.001 0.000 0.268 58 T C 1.840 176.644 174.700 0.173 0.000 1.035 58 T CA 2.180 64.410 62.100 0.217 0.000 1.154 58 T CB -1.180 67.908 68.868 0.367 0.000 0.862 58 T HN 0.473 nan 8.240 nan 0.000 0.441 59 T N -0.128 114.513 114.554 0.145 0.000 3.163 59 T HA 0.512 4.862 4.350 0.001 0.000 0.260 59 T C 0.864 175.640 174.700 0.128 0.000 1.156 59 T CA 0.200 62.325 62.100 0.043 0.000 1.072 59 T CB -0.567 68.271 68.868 -0.050 0.000 0.937 59 T HN 0.765 nan 8.240 nan 0.000 0.528 66 R N 2.133 122.560 120.500 -0.122 0.000 2.357 66 R HA 0.185 4.525 4.340 0.001 0.000 0.202 66 R C 1.126 177.133 176.300 -0.489 0.000 1.047 66 R CA 0.599 56.343 56.100 -0.593 0.000 1.034 66 R CB -0.387 28.883 30.300 -1.717 0.000 0.875 66 R HN 0.470 nan 8.270 nan 0.000 0.473 67 V N -0.119 119.659 119.914 -0.227 0.000 2.515 67 V HA -0.127 3.993 4.120 0.001 0.000 0.250 67 V C 0.467 176.314 176.094 -0.412 0.000 1.058 67 V CA 1.183 63.298 62.300 -0.308 0.000 1.064 67 V CB -0.399 31.070 31.823 -0.590 0.000 0.675 67 V HN 0.147 nan 8.190 nan 0.000 0.461 68 F N 1.063 120.911 119.950 -0.170 0.000 2.626 68 F HA 0.597 5.124 4.527 0.000 0.000 0.353 68 F C 0.387 176.142 175.800 -0.074 0.000 1.230 68 F CA 0.197 58.134 58.000 -0.105 0.000 1.298 68 F CB -0.118 38.833 39.000 -0.082 0.000 1.670 68 F HN 0.044 nan 8.300 nan 0.000 0.633 69 A N 1.544 124.394 122.820 0.050 0.000 2.513 69 A HA 0.371 4.691 4.320 0.001 0.000 0.296 69 A C -0.710 176.931 177.584 0.094 0.000 1.052 69 A CA -0.814 51.245 52.037 0.037 0.000 0.714 69 A CB 0.877 19.881 19.000 0.006 0.000 1.279 69 A HN 0.414 nan 8.150 nan 0.000 0.397 70 E N 2.220 122.446 120.200 0.042 0.000 2.104 70 E HA 0.269 4.619 4.350 0.001 0.000 0.278 70 E C -1.413 175.190 176.600 0.006 0.000 1.127 70 E CA 0.128 56.577 56.400 0.083 0.000 0.897 70 E CB 0.208 29.967 29.700 0.098 0.000 1.043 70 E HN 0.517 nan 8.360 nan 0.000 0.410 71 Y N 4.952 125.257 120.300 0.008 0.000 2.326 71 Y HA 0.287 4.837 4.550 0.000 0.000 0.337 71 Y C -1.824 174.055 175.900 -0.035 0.000 1.023 71 Y CA -2.115 55.965 58.100 -0.033 0.000 1.143 71 Y CB 1.205 39.636 38.460 -0.048 0.000 1.183 71 Y HN 0.561 nan 8.280 nan 0.000 0.485 72 P HA 0.110 nan 4.420 nan 0.000 0.274 72 P C 0.037 177.296 177.300 -0.068 0.000 1.237 72 P CA -0.251 62.811 63.100 -0.062 0.000 0.793 72 P CB 0.992 32.557 31.700 -0.224 0.000 0.977 73 D N -0.369 120.052 120.400 0.035 0.000 2.182 73 D HA -0.174 4.466 4.640 0.001 0.000 0.201 73 D C 1.485 177.815 176.300 0.050 0.000 0.986 73 D CA 1.592 55.629 54.000 0.061 0.000 0.847 73 D CB -0.641 40.218 40.800 0.099 0.000 0.942 73 D HN 0.659 nan 8.370 nan 0.000 0.467 74 H N -1.226 117.878 119.070 0.058 0.000 2.555 74 H HA 0.230 4.786 4.556 0.000 0.000 0.269 74 H C 0.345 175.697 175.328 0.041 0.000 0.988 74 H CA 0.128 56.204 56.048 0.047 0.000 1.178 74 H CB -0.200 29.591 29.762 0.048 0.000 1.373 74 H HN 0.068 nan 8.280 nan 0.000 0.588 75 I N 1.718 122.147 120.570 -0.235 0.000 2.406 75 I HA 0.107 4.277 4.170 0.001 0.000 0.290 75 I C -0.389 175.685 176.117 -0.071 0.000 0.999 75 I CA -1.490 59.719 61.300 -0.151 0.000 1.124 75 I CB 1.794 39.644 38.000 -0.251 0.000 1.289 75 I HN 0.096 nan 8.210 nan 0.000 0.441 76 Q N 5.153 124.892 119.800 -0.103 0.000 2.263 76 Q HA -0.069 4.271 4.340 0.001 0.000 0.289 76 Q C -0.445 175.383 176.000 -0.287 0.000 1.061 76 Q CA 0.635 56.358 55.803 -0.134 0.000 0.927 76 Q CB 0.423 29.103 28.738 -0.097 0.000 1.154 76 Q HN 0.421 nan 8.270 nan 0.000 0.378 77 D N 4.148 124.323 120.400 -0.374 0.000 2.500 77 D HA -0.009 4.632 4.640 0.001 0.000 0.219 77 D C -0.036 175.953 176.300 -0.518 0.000 1.137 77 D CA -0.248 53.302 54.000 -0.750 0.000 0.946 77 D CB -0.072 40.397 40.800 -0.552 0.000 1.022 77 D HN 0.787 nan 8.370 nan 0.000 0.518 78 Y N 3.274 123.128 120.300 -0.744 0.000 2.207 78 Y HA -0.258 4.292 4.550 0.001 0.000 0.287 78 Y C 1.177 176.585 175.900 -0.820 0.000 1.156 78 Y CA 1.795 59.431 58.100 -0.774 0.000 1.182 78 Y CB -0.144 37.727 38.460 -0.982 0.000 0.979 78 Y HN 0.312 nan 8.280 nan 0.000 0.521 79 F N -0.027 119.694 119.950 -0.382 0.000 2.128 79 F HA -0.103 4.424 4.527 0.000 0.000 0.295 79 F C 2.288 177.968 175.800 -0.201 0.000 1.100 79 F CA 1.485 59.218 58.000 -0.446 0.000 1.260 79 F CB -0.625 38.111 39.000 -0.440 0.000 1.009 79 F HN -0.215 nan 8.300 nan 0.000 0.476 80 K N -0.059 120.311 120.400 -0.051 0.000 2.211 80 K HA -0.128 4.193 4.320 0.001 0.000 0.203 80 K C 1.827 178.450 176.600 0.038 0.000 1.050 80 K CA 0.812 57.103 56.287 0.007 0.000 0.945 80 K CB -0.204 32.232 32.500 -0.107 0.000 0.732 80 K HN 0.246 nan 8.250 nan 0.000 0.451 81 Q N -0.006 119.720 119.800 -0.123 0.000 2.472 81 Q HA 0.040 4.380 4.340 0.001 0.000 0.208 81 Q C 1.399 177.281 176.000 -0.197 0.000 0.958 81 Q CA 0.695 56.409 55.803 -0.149 0.000 0.932 81 Q CB 0.454 29.057 28.738 -0.226 0.000 1.007 81 Q HN 0.122 nan 8.270 nan 0.000 0.508 82 S N -0.028 115.528 115.700 -0.241 0.000 2.558 82 S HA 0.129 4.600 4.470 0.001 0.000 0.217 82 S C 0.142 174.537 174.600 -0.341 0.000 0.975 82 S CA 0.047 58.035 58.200 -0.354 0.000 0.912 82 S CB 0.075 62.986 63.200 -0.482 0.000 0.776 82 S HN 0.143 nan 8.310 nan 0.000 0.526 83 F N 1.629 121.584 119.950 0.008 0.000 2.509 83 F HA 0.386 4.913 4.527 0.001 0.000 0.334 83 F C -1.251 174.570 175.800 0.035 0.000 1.060 83 F CA -2.064 55.982 58.000 0.077 0.000 0.997 83 F CB 0.414 39.508 39.000 0.157 0.000 1.271 83 F HN -0.173 nan 8.300 nan 0.000 0.488 84 P HA -0.103 nan 4.420 nan 0.000 0.233 84 P C 1.168 178.576 177.300 0.179 0.000 1.167 84 P CA 0.903 64.193 63.100 0.317 0.000 0.770 84 P CB 0.304 32.112 31.700 0.181 0.000 0.837 85 K N 0.846 121.247 120.400 0.002 0.000 2.032 85 K HA 0.030 4.350 4.320 0.001 0.000 0.209 85 K C 1.183 177.667 176.600 -0.194 0.000 1.048 85 K CA 1.766 58.009 56.287 -0.074 0.000 0.927 85 K CB -0.880 31.563 32.500 -0.094 0.000 0.712 85 K HN 0.332 nan 8.250 nan 0.000 0.441 86 G N -2.175 106.281 108.800 -0.573 0.000 2.483 86 G HA2 0.039 4.000 3.960 0.001 0.000 0.521 86 G HA3 0.039 4.000 3.960 0.001 0.000 0.521 86 G C -1.053 173.632 174.900 -0.358 0.000 1.278 86 G CA -0.313 44.262 45.100 -0.875 0.000 0.965 86 G HN 0.689 nan 8.290 nan 0.000 0.504 87 Y N -2.269 117.843 120.300 -0.313 0.000 2.788 87 Y HA 0.855 5.405 4.550 0.000 0.000 0.335 87 Y C -0.189 175.752 175.900 0.068 0.000 1.287 87 Y CA -0.409 57.649 58.100 -0.070 0.000 1.068 87 Y CB 0.828 39.299 38.460 0.019 0.000 1.340 87 Y HN 2.052 nan 8.280 nan 0.000 0.449 88 S N 0.772 116.491 115.700 0.030 0.000 2.588 88 S HA 0.841 5.311 4.470 0.001 0.000 0.275 88 S C -1.663 173.064 174.600 0.212 0.000 1.130 88 S CA -0.606 57.520 58.200 -0.123 0.000 0.855 88 S CB 2.202 65.334 63.200 -0.113 0.000 1.116 88 S HN 1.512 nan 8.310 nan 0.000 0.472 89 W N 0.234 121.552 121.300 0.031 0.000 3.107 89 W HA 0.754 5.414 4.660 0.000 0.000 0.331 89 W C -1.483 174.984 176.519 -0.085 0.000 1.204 89 W CA -0.769 56.586 57.345 0.016 0.000 1.184 89 W CB 0.830 30.327 29.460 0.061 0.000 1.421 89 W HN 0.768 nan 8.180 nan 0.000 0.544 90 E N 1.944 122.312 120.200 0.280 0.000 2.312 90 E HA 0.652 5.002 4.350 0.001 0.000 0.267 90 E C -1.221 175.491 176.600 0.187 0.000 0.894 90 E CA -1.197 55.297 56.400 0.156 0.000 0.773 90 E CB 3.540 33.245 29.700 0.008 0.000 1.241 90 E HN 0.409 nan 8.360 nan 0.000 0.432 91 R N 0.851 121.427 120.500 0.127 0.000 2.626 91 R HA 0.352 4.692 4.340 0.001 0.000 0.274 91 R C -1.589 174.612 176.300 -0.166 0.000 1.031 91 R CA -0.471 55.589 56.100 -0.066 0.000 0.898 91 R CB 1.792 32.016 30.300 -0.127 0.000 1.222 91 R HN 0.682 nan 8.270 nan 0.000 0.455 92 S N 3.779 119.343 115.700 -0.226 0.000 2.473 92 S HA 0.578 5.048 4.470 0.001 0.000 0.307 92 S C -0.927 173.480 174.600 -0.323 0.000 1.094 92 S CA -0.852 57.216 58.200 -0.220 0.000 1.070 92 S CB 1.460 64.575 63.200 -0.141 0.000 1.019 92 S HN 0.350 nan 8.310 nan 0.000 0.480 93 L N 3.013 124.046 121.223 -0.317 0.000 2.318 93 L HA 0.442 4.782 4.340 0.001 0.000 0.277 93 L C -0.003 176.732 176.870 -0.226 0.000 1.008 93 L CA -0.112 54.497 54.840 -0.386 0.000 0.846 93 L CB 1.483 43.330 42.059 -0.353 0.000 1.220 93 L HN 0.772 nan 8.230 nan 0.000 0.423 94 T N 3.664 118.088 114.554 -0.216 0.000 2.832 94 T HA 0.502 4.853 4.350 0.001 0.000 0.313 94 T C -0.088 174.522 174.700 -0.149 0.000 1.035 94 T CA -0.233 61.806 62.100 -0.103 0.000 0.950 94 T CB -0.184 68.651 68.868 -0.056 0.000 0.984 94 T HN 0.006 nan 8.240 nan 0.000 0.486 95 F N 2.072 122.020 119.950 -0.003 0.000 2.389 95 F HA 0.226 4.753 4.527 0.000 0.000 0.337 95 F C 1.936 177.713 175.800 -0.039 0.000 1.112 95 F CA -1.135 56.829 58.000 -0.060 0.000 1.192 95 F CB 0.751 39.760 39.000 0.015 0.000 1.185 95 F HN 0.620 nan 8.300 nan 0.000 0.552 96 E N -0.136 120.115 120.200 0.086 0.000 2.401 96 E HA -0.199 4.151 4.350 0.001 0.000 0.199 96 E C 0.434 177.154 176.600 0.200 0.000 1.023 96 E CA 1.367 57.841 56.400 0.123 0.000 0.859 96 E CB -0.412 29.351 29.700 0.106 0.000 0.780 96 E HN 0.680 nan 8.360 nan 0.000 0.523 97 D N -0.566 120.025 120.400 0.319 0.000 2.388 97 D HA 0.137 4.777 4.640 0.001 0.000 0.221 97 D C 1.265 177.669 176.300 0.173 0.000 1.133 97 D CA 0.286 54.445 54.000 0.265 0.000 0.831 97 D CB 0.547 41.549 40.800 0.338 0.000 0.962 97 D HN 0.310 nan 8.370 nan 0.000 0.502 98 G N -0.475 108.406 108.800 0.136 0.000 2.254 98 G HA2 -0.176 3.784 3.960 0.001 0.000 0.225 98 G HA3 -0.176 3.784 3.960 0.001 0.000 0.225 98 G C 0.742 175.616 174.900 -0.044 0.000 1.003 98 G CA -0.130 44.999 45.100 0.048 0.000 0.622 98 G HN 0.767 nan 8.290 nan 0.000 0.507 99 G N 0.296 109.038 108.800 -0.096 0.000 2.340 99 G HA2 0.475 4.435 3.960 0.001 0.000 0.245 99 G HA3 0.475 4.435 3.960 0.001 0.000 0.245 99 G C -0.133 174.552 174.900 -0.359 0.000 1.294 99 G CA 0.271 44.960 45.100 -0.685 0.000 0.896 99 G HN 0.783 nan 8.290 nan 0.000 0.522 100 I N 1.178 121.489 120.570 -0.433 0.000 2.533 100 I HA 0.279 4.450 4.170 0.001 0.000 0.290 100 I C -0.468 175.576 176.117 -0.121 0.000 1.056 100 I CA -0.647 60.579 61.300 -0.124 0.000 1.057 100 I CB 2.273 40.214 38.000 -0.098 0.000 1.240 100 I HN 0.355 nan 8.210 nan 0.000 0.423 101 C N 6.433 125.730 119.300 -0.005 0.000 2.561 101 C HA 0.684 5.144 4.460 0.001 0.000 0.319 101 C C -0.169 174.670 174.990 -0.252 0.000 1.198 101 C CA -0.640 58.299 59.018 -0.131 0.000 1.665 101 C CB 1.668 29.350 27.740 -0.097 0.000 2.258 101 C HN 0.548 nan 8.230 nan 0.000 0.493 102 I N 2.265 122.644 120.570 -0.318 0.000 2.499 102 I HA 0.649 4.820 4.170 0.001 0.000 0.288 102 I C -0.004 175.935 176.117 -0.297 0.000 1.048 102 I CA 0.029 61.183 61.300 -0.243 0.000 1.062 102 I CB 1.557 39.480 38.000 -0.128 0.000 1.238 102 I HN 0.811 nan 8.210 nan 0.000 0.426 103 A N 6.637 129.325 122.820 -0.220 0.000 2.479 103 A HA 1.006 5.326 4.320 0.001 0.000 0.296 103 A C -0.998 176.534 177.584 -0.087 0.000 1.121 103 A CA -0.691 51.268 52.037 -0.130 0.000 0.743 103 A CB 2.099 21.084 19.000 -0.024 0.000 1.323 103 A HN 0.826 nan 8.150 nan 0.000 0.415 104 R N 0.475 120.810 120.500 -0.276 0.000 2.680 104 R HA 0.732 5.072 4.340 0.001 0.000 0.269 104 R C -1.837 173.971 176.300 -0.821 0.000 1.026 104 R CA -0.842 54.926 56.100 -0.554 0.000 0.889 104 R CB 1.543 31.675 30.300 -0.281 0.000 1.241 104 R HN 0.579 nan 8.270 nan 0.000 0.463 105 N N 0.802 118.785 118.700 -1.196 0.000 2.425 105 N HA 0.231 4.971 4.740 0.001 0.000 0.289 105 N C -1.884 173.235 175.510 -0.652 0.000 1.074 105 N CA -0.563 51.936 53.050 -0.918 0.000 0.905 105 N CB 2.176 39.978 38.487 -1.142 0.000 1.586 105 N HN 0.644 nan 8.380 nan 0.000 0.490 106 D N 3.569 123.762 120.400 -0.345 0.000 2.373 106 D HA 0.363 5.004 4.640 0.001 0.000 0.227 106 D C 0.032 176.245 176.300 -0.145 0.000 1.091 106 D CA -0.012 53.853 54.000 -0.226 0.000 0.840 106 D CB 1.297 42.020 40.800 -0.129 0.000 1.060 106 D HN 0.473 nan 8.370 nan 0.000 0.502 107 I N 2.030 122.490 120.570 -0.183 0.000 2.354 107 I HA 0.225 4.395 4.170 0.001 0.000 0.292 107 I C 0.841 177.050 176.117 0.154 0.000 0.989 107 I CA -0.432 60.871 61.300 0.004 0.000 1.188 107 I CB 1.631 39.587 38.000 -0.074 0.000 1.342 107 I HN 0.228 nan 8.210 nan 0.000 0.457 108 T N 3.237 117.991 114.554 0.333 0.000 2.888 108 T HA 0.755 5.105 4.350 0.001 0.000 0.288 108 T C -0.560 174.517 174.700 0.629 0.000 1.063 108 T CA -0.927 61.390 62.100 0.362 0.000 1.010 108 T CB 2.533 71.513 68.868 0.187 0.000 1.214 108 T HN 0.579 nan 8.240 nan 0.000 0.533 109 M N 0.527 120.433 119.600 0.510 0.000 2.421 109 M HA 0.539 5.019 4.480 0.001 0.000 0.287 109 M C -2.170 174.269 176.300 0.232 0.000 1.183 109 M CA -0.338 55.216 55.300 0.423 0.000 0.916 109 M CB 2.269 35.137 32.600 0.446 0.000 1.701 109 M HN 0.937 nan 8.290 nan 0.000 0.470 110 E N 2.677 122.994 120.200 0.195 0.000 2.313 110 E HA 0.524 4.874 4.350 0.001 0.000 0.280 110 E C -0.161 176.501 176.600 0.104 0.000 0.898 110 E CA 0.276 56.742 56.400 0.110 0.000 0.803 110 E CB 2.051 31.769 29.700 0.031 0.000 1.286 110 E HN 1.055 nan 8.360 nan 0.000 0.401 111 G N 3.790 112.615 108.800 0.042 0.000 2.531 111 G HA2 -0.287 3.673 3.960 0.001 0.000 0.274 111 G HA3 -0.287 3.673 3.960 0.001 0.000 0.274 111 G C -0.069 174.806 174.900 -0.042 0.000 1.159 111 G CA 0.238 45.349 45.100 0.017 0.000 0.969 111 G HN 0.607 nan 8.290 nan 0.000 0.554 112 D N 1.665 122.036 120.400 -0.047 0.000 2.587 112 D HA 0.424 5.065 4.640 0.001 0.000 0.233 112 D C 0.324 176.525 176.300 -0.164 0.000 1.213 112 D CA 0.705 54.637 54.000 -0.114 0.000 0.827 112 D CB 0.408 41.177 40.800 -0.052 0.000 1.006 112 D HN 0.413 nan 8.370 nan 0.000 0.490 113 T N 0.260 114.720 114.554 -0.157 0.000 2.881 113 T HA 0.391 4.741 4.350 0.001 0.000 0.290 113 T C -0.466 174.126 174.700 -0.180 0.000 1.000 113 T CA -0.545 61.448 62.100 -0.178 0.000 0.978 113 T CB 1.244 70.024 68.868 -0.145 0.000 0.997 113 T HN -0.201 nan 8.240 nan 0.000 0.443 114 F N 2.474 122.400 119.950 -0.041 0.000 2.410 114 F HA 0.526 5.053 4.527 0.001 0.000 0.349 114 F C -0.251 175.510 175.800 -0.065 0.000 1.117 114 F CA -0.969 57.073 58.000 0.070 0.000 1.104 114 F CB 0.689 39.757 39.000 0.113 0.000 1.122 114 F HN 0.480 nan 8.300 nan 0.000 0.483 115 Y N 2.348 122.842 120.300 0.322 0.000 2.360 115 Y HA 0.387 4.937 4.550 0.000 0.000 0.337 115 Y C 0.137 176.139 175.900 0.170 0.000 1.039 115 Y CA -0.949 57.270 58.100 0.199 0.000 1.109 115 Y CB 1.200 39.743 38.460 0.138 0.000 1.201 115 Y HN 0.456 nan 8.280 nan 0.000 0.458 116 N N 3.277 122.107 118.700 0.216 0.000 2.399 116 N HA 0.211 4.952 4.740 0.001 0.000 0.280 116 N C -1.271 174.285 175.510 0.077 0.000 1.008 116 N CA -0.826 52.297 53.050 0.121 0.000 0.894 116 N CB 2.422 40.970 38.487 0.103 0.000 1.273 116 N HN 0.513 nan 8.380 nan 0.000 0.486 117 K N 2.805 123.213 120.400 0.013 0.000 2.334 117 K HA 0.369 4.689 4.320 0.001 0.000 0.265 117 K C -1.254 175.298 176.600 -0.080 0.000 1.039 117 K CA -0.425 55.856 56.287 -0.010 0.000 0.920 117 K CB 0.696 33.186 32.500 -0.017 0.000 1.160 117 K HN 0.225 nan 8.250 nan 0.000 0.451 118 V N 4.380 124.264 119.914 -0.050 0.000 2.628 118 V HA 0.577 4.698 4.120 0.001 0.000 0.306 118 V C -0.312 175.757 176.094 -0.041 0.000 1.045 118 V CA -1.035 61.216 62.300 -0.081 0.000 0.905 118 V CB 1.737 33.555 31.823 -0.010 0.000 0.997 118 V HN 0.695 nan 8.190 nan 0.000 0.436 119 R N 2.626 123.093 120.500 -0.055 0.000 2.686 119 R HA 0.614 4.954 4.340 0.001 0.000 0.286 119 R C -1.701 174.605 176.300 0.010 0.000 0.969 119 R CA -0.596 55.482 56.100 -0.036 0.000 0.898 119 R CB 2.376 32.694 30.300 0.029 0.000 1.183 119 R HN 0.665 nan 8.270 nan 0.000 0.456 120 F N 2.951 122.720 119.950 -0.302 0.000 2.585 120 F HA 0.408 4.936 4.527 0.001 0.000 0.319 120 F C -0.990 174.558 175.800 -0.421 0.000 1.165 120 F CA -0.438 57.461 58.000 -0.168 0.000 0.949 120 F CB 1.132 40.169 39.000 0.061 0.000 1.218 120 F HN 0.415 nan 8.300 nan 0.000 0.453 121 H N 3.443 122.492 119.070 -0.035 0.000 2.600 121 H HA 0.720 5.276 4.556 0.001 0.000 0.357 121 H C -0.356 174.954 175.328 -0.031 0.000 1.106 121 H CA -0.992 55.083 56.048 0.045 0.000 1.193 121 H CB 2.107 31.852 29.762 -0.027 0.000 1.594 121 H HN 0.842 nan 8.280 nan 0.000 0.526 122 G N 0.883 109.810 108.800 0.212 0.000 2.620 122 G HA2 0.566 4.527 3.960 0.001 0.000 0.301 122 G HA3 0.566 4.527 3.960 0.001 0.000 0.301 122 G C -0.749 174.205 174.900 0.090 0.000 1.347 122 G CA -0.575 44.614 45.100 0.149 0.000 0.971 122 G HN 0.534 nan 8.290 nan 0.000 0.488 123 V N -1.237 118.630 119.914 -0.078 0.000 3.181 123 V HA 0.726 4.846 4.120 0.001 0.000 0.308 123 V C 0.238 176.208 176.094 -0.207 0.000 1.214 123 V CA -1.081 61.179 62.300 -0.067 0.000 1.053 123 V CB 1.752 33.551 31.823 -0.040 0.000 1.069 123 V HN 0.815 nan 8.190 nan 0.000 0.441 124 N N -0.891 117.758 118.700 -0.085 0.000 2.708 124 N HA -0.194 4.546 4.740 0.001 0.000 0.251 124 N C -0.671 174.790 175.510 -0.081 0.000 1.123 124 N CA 1.229 54.232 53.050 -0.078 0.000 0.739 124 N CB -1.648 36.784 38.487 -0.092 0.000 1.113 124 N HN 0.729 nan 8.380 nan 0.000 0.561 125 F N 1.111 121.059 119.950 -0.004 0.000 2.495 125 F HA 0.253 4.781 4.527 0.001 0.000 0.365 125 F C -1.294 174.496 175.800 -0.016 0.000 1.090 125 F CA -1.794 56.190 58.000 -0.027 0.000 1.235 125 F CB 0.226 39.176 39.000 -0.083 0.000 1.119 125 F HN -0.142 nan 8.300 nan 0.000 0.562 126 P HA 0.042 nan 4.420 nan 0.000 0.266 126 P C 0.092 177.432 177.300 0.067 0.000 1.195 126 P CA 0.218 63.377 63.100 0.099 0.000 0.768 126 P CB 0.879 32.626 31.700 0.078 0.000 0.838 127 A N 3.989 126.836 122.820 0.044 0.000 1.917 127 A HA -0.216 4.105 4.320 0.001 0.000 0.219 127 A C 1.433 179.011 177.584 -0.009 0.000 1.182 127 A CA 1.712 53.762 52.037 0.022 0.000 0.633 127 A CB -0.796 18.216 19.000 0.020 0.000 0.819 127 A HN 0.584 nan 8.150 nan 0.000 0.448 128 N N 0.051 118.743 118.700 -0.013 0.000 2.251 128 N HA 0.140 4.880 4.740 0.001 0.000 0.217 128 N C 0.608 176.079 175.510 -0.064 0.000 1.124 128 N CA 0.605 53.633 53.050 -0.037 0.000 0.843 128 N CB 0.390 38.861 38.487 -0.026 0.000 1.024 128 N HN 0.425 nan 8.380 nan 0.000 0.501 129 G N 1.674 110.431 108.800 -0.071 0.000 2.599 129 G HA2 0.154 4.114 3.960 0.001 0.000 0.264 129 G HA3 0.154 4.114 3.960 0.001 0.000 0.264 129 G C -1.134 173.625 174.900 -0.235 0.000 1.200 129 G CA -0.841 44.179 45.100 -0.134 0.000 0.896 129 G HN -0.051 nan 8.290 nan 0.000 0.536 130 P HA -0.099 nan 4.420 nan 0.000 0.221 130 P C 1.779 178.850 177.300 -0.382 0.000 1.145 130 P CA 0.632 63.488 63.100 -0.407 0.000 0.795 130 P CB 0.204 31.552 31.700 -0.587 0.000 0.775 131 V N -0.033 119.617 119.914 -0.440 0.000 2.302 131 V HA -0.155 3.966 4.120 0.001 0.000 0.243 131 V C 2.630 178.507 176.094 -0.362 0.000 1.036 131 V CA 1.621 63.628 62.300 -0.489 0.000 1.020 131 V CB -1.036 30.217 31.823 -0.950 0.000 0.657 131 V HN 0.010 nan 8.190 nan 0.000 0.453 132 M N -0.469 118.957 119.600 -0.290 0.000 2.394 132 M HA -0.024 4.456 4.480 0.001 0.000 0.264 132 M C 1.765 177.982 176.300 -0.137 0.000 1.073 132 M CA 1.191 56.394 55.300 -0.161 0.000 1.111 132 M CB -0.898 31.652 32.600 -0.083 0.000 1.401 132 M HN 0.329 nan 8.290 nan 0.000 0.448 133 Q N 0.490 120.194 119.800 -0.159 0.000 2.319 133 Q HA 0.133 4.473 4.340 0.001 0.000 0.202 133 Q C -0.142 175.766 176.000 -0.153 0.000 0.896 133 Q CA 0.017 55.739 55.803 -0.135 0.000 0.942 133 Q CB 0.233 28.898 28.738 -0.121 0.000 1.083 133 Q HN 0.447 nan 8.270 nan 0.000 0.510 134 K N 0.902 121.186 120.400 -0.193 0.000 3.419 134 K HA -0.187 4.134 4.320 0.001 0.000 0.272 134 K C 0.039 176.531 176.600 -0.180 0.000 0.973 134 K CA 0.453 56.612 56.287 -0.213 0.000 0.749 134 K CB -0.827 31.545 32.500 -0.213 0.000 1.403 134 K HN 0.110 nan 8.250 nan 0.000 0.456 135 K N 0.476 120.763 120.400 -0.189 0.000 2.514 135 K HA 0.025 4.345 4.320 0.001 0.000 0.207 135 K C 0.466 176.970 176.600 -0.161 0.000 1.035 135 K CA 0.206 56.399 56.287 -0.156 0.000 1.113 135 K CB 0.841 33.252 32.500 -0.149 0.000 0.846 135 K HN 0.466 nan 8.250 nan 0.000 0.491 136 T N -2.232 112.214 114.554 -0.181 0.000 2.909 136 T HA 0.396 4.747 4.350 0.001 0.000 0.286 136 T C 1.137 175.759 174.700 -0.129 0.000 1.002 136 T CA -0.716 61.281 62.100 -0.172 0.000 1.074 136 T CB 1.351 70.089 68.868 -0.215 0.000 0.984 136 T HN -0.018 nan 8.240 nan 0.000 0.495 137 L N 0.706 121.866 121.223 -0.105 0.000 2.467 137 L HA 0.426 4.767 4.340 0.001 0.000 0.213 137 L C 0.818 177.680 176.870 -0.014 0.000 1.053 137 L CA -0.032 54.783 54.840 -0.043 0.000 0.847 137 L CB -0.034 42.005 42.059 -0.034 0.000 1.075 137 L HN 0.900 nan 8.230 nan 0.000 0.479 138 K N -2.024 118.345 120.400 -0.053 0.000 2.931 138 K HA 0.152 4.472 4.320 0.001 0.000 0.292 138 K C -2.166 174.422 176.600 -0.019 0.000 1.077 138 K CA -0.870 55.421 56.287 0.008 0.000 0.829 138 K CB 0.136 32.700 32.500 0.107 0.000 1.488 138 K HN -0.203 nan 8.250 nan 0.000 0.358 139 W N 1.685 123.054 121.300 0.115 0.000 2.316 139 W HA 0.314 4.974 4.660 0.000 0.000 0.321 139 W C 0.353 176.924 176.519 0.087 0.000 1.203 139 W CA -0.198 57.205 57.345 0.096 0.000 1.214 139 W CB 1.016 30.511 29.460 0.058 0.000 1.169 139 W HN 0.326 nan 8.180 nan 0.000 0.561 140 E N 2.503 122.914 120.200 0.352 0.000 2.349 140 E HA 0.224 4.574 4.350 0.001 0.000 0.262 140 E C -1.943 174.760 176.600 0.173 0.000 1.088 140 E CA -1.613 54.924 56.400 0.229 0.000 0.899 140 E CB -0.116 29.694 29.700 0.183 0.000 1.044 140 E HN 0.026 nan 8.360 nan 0.000 0.420 141 P HA 0.013 nan 4.420 nan 0.000 0.271 141 P C -0.602 176.727 177.300 0.048 0.000 1.233 141 P CA 0.143 63.295 63.100 0.088 0.000 0.789 141 P CB 0.600 32.345 31.700 0.075 0.000 0.951 142 S N -1.296 114.426 115.700 0.035 0.000 2.671 142 S HA 0.695 5.165 4.470 0.001 0.000 0.277 142 S C -1.214 173.418 174.600 0.053 0.000 1.165 142 S CA -0.643 57.561 58.200 0.007 0.000 0.822 142 S CB 1.265 64.409 63.200 -0.093 0.000 1.150 142 S HN 0.230 nan 8.310 nan 0.000 0.479 143 T N 1.391 115.974 114.554 0.049 0.000 2.864 143 T HA 0.443 4.793 4.350 0.001 0.000 0.299 143 T C -0.917 173.840 174.700 0.096 0.000 1.011 143 T CA -0.423 61.731 62.100 0.089 0.000 0.975 143 T CB 1.117 70.046 68.868 0.101 0.000 0.962 143 T HN 0.716 nan 8.240 nan 0.000 0.448 144 E N 2.684 122.946 120.200 0.105 0.000 2.259 144 E HA 0.299 4.650 4.350 0.001 0.000 0.281 144 E C -0.722 175.858 176.600 -0.033 0.000 1.027 144 E CA -0.762 55.671 56.400 0.055 0.000 0.838 144 E CB 0.522 30.298 29.700 0.126 0.000 1.066 144 E HN 0.147 nan 8.360 nan 0.000 0.401 145 K N 4.368 124.729 120.400 -0.065 0.000 2.264 145 K HA 0.275 4.596 4.320 0.001 0.000 0.277 145 K C -0.531 175.851 176.600 -0.363 0.000 1.067 145 K CA -0.177 55.935 56.287 -0.293 0.000 0.900 145 K CB 0.943 33.376 32.500 -0.111 0.000 1.124 145 K HN 0.480 nan 8.250 nan 0.000 0.469 146 M N 4.888 124.048 119.600 -0.734 0.000 2.113 146 M HA 0.318 4.799 4.480 0.001 0.000 0.352 146 M C -0.645 175.308 176.300 -0.578 0.000 1.170 146 M CA -0.622 54.292 55.300 -0.642 0.000 1.053 146 M CB 0.162 32.137 32.600 -1.042 0.000 1.601 146 M HN 0.643 nan 8.290 nan 0.000 0.459 147 Y N 0.090 120.143 120.300 -0.410 0.000 2.705 147 Y HA 0.788 5.339 4.550 0.000 0.000 0.332 147 Y C -1.365 174.480 175.900 -0.093 0.000 1.221 147 Y CA -1.480 56.497 58.100 -0.204 0.000 1.059 147 Y CB 0.799 39.246 38.460 -0.020 0.000 1.298 147 Y HN 0.205 nan 8.280 nan 0.000 0.459 148 V N 2.648 122.567 119.914 0.008 0.000 2.427 148 V HA 0.541 4.662 4.120 0.001 0.000 0.286 148 V C -0.389 175.694 176.094 -0.018 0.000 1.034 148 V CA -0.640 61.606 62.300 -0.091 0.000 0.893 148 V CB 1.232 33.036 31.823 -0.032 0.000 0.982 148 V HN 0.770 nan 8.190 nan 0.000 0.452 149 R N 3.788 124.218 120.500 -0.116 0.000 2.451 149 R HA 0.320 4.660 4.340 0.001 0.000 0.307 149 R C -0.421 175.861 176.300 -0.030 0.000 0.965 149 R CA -0.399 55.686 56.100 -0.026 0.000 0.865 149 R CB 0.669 30.933 30.300 -0.061 0.000 1.174 149 R HN 0.785 nan 8.270 nan 0.000 0.455 150 D N 3.543 123.944 120.400 0.002 0.000 2.689 150 D HA -0.172 4.469 4.640 0.001 0.000 0.237 150 D C 0.671 176.961 176.300 -0.016 0.000 1.148 150 D CA 2.081 56.079 54.000 -0.003 0.000 0.656 150 D CB -0.963 39.834 40.800 -0.005 0.000 1.050 150 D HN 1.087 nan 8.370 nan 0.000 0.426 151 G N -1.763 107.025 108.800 -0.019 0.000 2.168 151 G HA2 -0.277 3.683 3.960 0.001 0.000 0.263 151 G HA3 -0.277 3.683 3.960 0.001 0.000 0.263 151 G C 0.340 175.211 174.900 -0.049 0.000 0.977 151 G CA 0.494 45.578 45.100 -0.026 0.000 0.659 151 G HN 0.891 nan 8.290 nan 0.000 0.533 152 V N 1.067 120.936 119.914 -0.075 0.000 2.487 152 V HA 0.613 4.733 4.120 0.001 0.000 0.298 152 V C 0.424 176.411 176.094 -0.178 0.000 1.028 152 V CA -0.995 61.244 62.300 -0.101 0.000 0.860 152 V CB 1.743 33.528 31.823 -0.063 0.000 0.991 152 V HN 0.435 nan 8.190 nan 0.000 0.427 153 L N 5.398 126.469 121.223 -0.252 0.000 2.513 153 L HA 0.372 4.712 4.340 0.001 0.000 0.272 153 L C 0.282 177.068 176.870 -0.141 0.000 1.187 153 L CA 1.495 56.156 54.840 -0.299 0.000 0.895 153 L CB 0.448 42.164 42.059 -0.572 0.000 1.147 153 L HN 0.828 nan 8.230 nan 0.000 0.483 154 T N 3.950 118.327 114.554 -0.296 0.000 2.876 154 T HA 0.742 5.092 4.350 0.001 0.000 0.289 154 T C -0.152 174.381 174.700 -0.280 0.000 1.014 154 T CA -0.299 61.598 62.100 -0.338 0.000 0.986 154 T CB 1.668 70.151 68.868 -0.641 0.000 1.021 154 T HN 0.826 nan 8.240 nan 0.000 0.458 155 G N 1.617 110.383 108.800 -0.057 0.000 2.644 155 G HA2 0.578 4.538 3.960 0.001 0.000 0.300 155 G HA3 0.578 4.538 3.960 0.001 0.000 0.300 155 G C -1.428 173.494 174.900 0.037 0.000 1.395 155 G CA -0.585 44.541 45.100 0.042 0.000 0.964 155 G HN 0.526 nan 8.290 nan 0.000 0.511 156 D N 1.559 122.018 120.400 0.098 0.000 2.217 156 D HA 0.578 5.218 4.640 0.001 0.000 0.243 156 D C 0.027 176.364 176.300 0.061 0.000 1.054 156 D CA 0.065 54.130 54.000 0.109 0.000 0.838 156 D CB 2.268 43.179 40.800 0.184 0.000 1.162 156 D HN 0.293 nan 8.370 nan 0.000 0.472 157 I N 0.454 121.044 120.570 0.034 0.000 2.647 157 I HA 0.224 4.394 4.170 0.001 0.000 0.295 157 I C -0.062 175.999 176.117 -0.094 0.000 1.078 157 I CA -0.794 60.471 61.300 -0.057 0.000 1.048 157 I CB 2.411 40.286 38.000 -0.208 0.000 1.239 157 I HN -0.005 nan 8.210 nan 0.000 0.421 158 T N 6.475 120.978 114.554 -0.086 0.000 2.875 158 T HA 0.413 4.764 4.350 0.001 0.000 0.307 158 T C 0.108 174.728 174.700 -0.133 0.000 1.013 158 T CA -0.365 61.690 62.100 -0.075 0.000 0.970 158 T CB -0.100 68.750 68.868 -0.030 0.000 0.986 158 T HN 0.248 nan 8.240 nan 0.000 0.536 159 M N 2.504 121.983 119.600 -0.201 0.000 2.444 159 M HA 0.779 5.260 4.480 0.001 0.000 0.319 159 M C -0.001 176.348 176.300 0.081 0.000 1.183 159 M CA -0.884 54.297 55.300 -0.197 0.000 1.032 159 M CB 1.551 33.753 32.600 -0.662 0.000 1.569 159 M HN 0.547 nan 8.290 nan 0.000 0.468 160 A N 2.480 125.461 122.820 0.269 0.000 2.517 160 A HA 0.753 5.073 4.320 0.001 0.000 0.297 160 A C -1.548 176.229 177.584 0.321 0.000 1.050 160 A CA -0.664 51.536 52.037 0.272 0.000 0.694 160 A CB 1.351 20.445 19.000 0.156 0.000 1.277 160 A HN 0.786 nan 8.150 nan 0.000 0.400 161 L N 2.249 123.554 121.223 0.136 0.000 2.295 161 L HA 0.497 4.838 4.340 0.001 0.000 0.285 161 L C -0.380 176.517 176.870 0.044 0.000 1.035 161 L CA -0.894 53.899 54.840 -0.078 0.000 0.806 161 L CB 1.605 43.499 42.059 -0.276 0.000 1.214 161 L HN 0.744 nan 8.230 nan 0.000 0.426 162 L N 4.695 125.887 121.223 -0.052 0.000 2.349 162 L HA 0.464 4.804 4.340 0.001 0.000 0.275 162 L C -0.593 176.158 176.870 -0.197 0.000 1.115 162 L CA 0.374 55.040 54.840 -0.290 0.000 0.820 162 L CB 0.679 42.620 42.059 -0.197 0.000 1.135 162 L HN 0.397 nan 8.230 nan 0.000 0.445 163 L N 3.147 124.241 121.223 -0.216 0.000 2.304 163 L HA 0.510 4.850 4.340 0.001 0.000 0.268 163 L C 0.098 176.893 176.870 -0.124 0.000 1.010 163 L CA -1.031 53.722 54.840 -0.146 0.000 0.813 163 L CB 1.172 43.156 42.059 -0.126 0.000 1.315 163 L HN 0.538 nan 8.230 nan 0.000 0.445 164 E N 0.702 120.843 120.200 -0.098 0.000 2.351 164 E HA 0.267 4.617 4.350 0.001 0.000 0.266 164 E C 0.554 177.114 176.600 -0.067 0.000 1.031 164 E CA 0.771 57.128 56.400 -0.072 0.000 0.911 164 E CB 0.539 30.202 29.700 -0.062 0.000 0.986 164 E HN 0.863 nan 8.360 nan 0.000 0.446 165 G N 3.663 112.430 108.800 -0.055 0.000 2.229 165 G HA2 -0.262 3.698 3.960 0.001 0.000 0.189 165 G HA3 -0.262 3.698 3.960 0.001 0.000 0.189 165 G C 0.475 175.349 174.900 -0.043 0.000 1.000 165 G CA -0.115 44.959 45.100 -0.043 0.000 0.663 165 G HN 0.623 nan 8.290 nan 0.000 0.493 166 N N -1.458 117.200 118.700 -0.069 0.000 2.948 166 N HA -0.089 4.651 4.740 0.001 0.000 0.239 166 N C 0.618 176.070 175.510 -0.098 0.000 0.954 166 N CA 1.878 54.882 53.050 -0.076 0.000 0.941 166 N CB -1.457 37.020 38.487 -0.018 0.000 1.101 166 N HN 1.838 nan 8.380 nan 0.000 0.579 167 A N -0.538 122.223 122.820 -0.099 0.000 2.264 167 A HA 0.714 5.034 4.320 0.001 0.000 0.304 167 A C -0.145 177.343 177.584 -0.160 0.000 1.100 167 A CA -0.082 51.932 52.037 -0.038 0.000 0.839 167 A CB 0.515 19.520 19.000 0.008 0.000 1.121 167 A HN 0.337 nan 8.150 nan 0.000 0.496 168 H N -1.574 117.540 119.070 0.073 0.000 2.621 168 H HA 0.542 5.098 4.556 0.000 0.000 0.360 168 H C -1.636 173.802 175.328 0.184 0.000 1.163 168 H CA 0.073 56.184 56.048 0.104 0.000 1.194 168 H CB 1.578 31.392 29.762 0.085 0.000 1.649 168 H HN 0.603 nan 8.280 nan 0.000 0.532 169 Y N 2.146 122.538 120.300 0.154 0.000 2.332 169 Y HA 0.363 4.914 4.550 0.000 0.000 0.326 169 Y C -0.860 175.158 175.900 0.196 0.000 0.978 169 Y CA -1.046 57.140 58.100 0.143 0.000 1.205 169 Y CB 0.528 39.041 38.460 0.087 0.000 1.131 169 Y HN 0.511 nan 8.280 nan 0.000 0.462 170 R N 3.992 124.503 120.500 0.018 0.000 2.539 170 R HA 0.447 4.788 4.340 0.001 0.000 0.275 170 R C -0.993 175.205 176.300 -0.170 0.000 1.077 170 R CA -0.194 55.883 56.100 -0.038 0.000 1.097 170 R CB 1.095 31.404 30.300 0.015 0.000 1.018 170 R HN 0.780 nan 8.270 nan 0.000 0.483 171 C N 2.312 121.555 119.300 -0.095 0.000 2.608 171 C HA 0.324 4.784 4.460 0.001 0.000 0.325 171 C C -1.356 173.589 174.990 -0.075 0.000 1.147 171 C CA -0.733 58.156 59.018 -0.215 0.000 1.359 171 C CB 1.408 28.952 27.740 -0.326 0.000 1.912 171 C HN 0.691 nan 8.230 nan 0.000 0.466 172 D N 3.879 124.247 120.400 -0.054 0.000 2.232 172 D HA 0.507 5.148 4.640 0.001 0.000 0.242 172 D C -0.718 175.679 176.300 0.161 0.000 1.093 172 D CA 0.167 54.183 54.000 0.027 0.000 0.845 172 D CB 0.856 41.654 40.800 -0.003 0.000 1.124 172 D HN 0.348 nan 8.370 nan 0.000 0.467 173 F N 1.583 121.426 119.950 -0.178 0.000 2.443 173 F HA 0.461 4.988 4.527 0.000 0.000 0.335 173 F C 0.674 176.389 175.800 -0.142 0.000 1.104 173 F CA -0.906 56.977 58.000 -0.196 0.000 1.013 173 F CB 1.354 40.204 39.000 -0.250 0.000 1.136 173 F HN 0.100 nan 8.300 nan 0.000 0.470 174 R N 1.705 122.183 120.500 -0.036 0.000 2.510 174 R HA 0.575 4.915 4.340 0.001 0.000 0.294 174 R C -1.730 174.473 176.300 -0.163 0.000 1.056 174 R CA -0.262 55.800 56.100 -0.063 0.000 0.918 174 R CB 1.330 31.601 30.300 -0.048 0.000 1.187 174 R HN 0.703 nan 8.270 nan 0.000 0.437 175 T N 2.937 117.362 114.554 -0.215 0.000 2.841 175 T HA 0.385 4.735 4.350 0.001 0.000 0.283 175 T C -0.608 173.808 174.700 -0.473 0.000 1.000 175 T CA -0.656 61.202 62.100 -0.404 0.000 0.977 175 T CB 1.706 70.172 68.868 -0.671 0.000 0.979 175 T HN 0.630 nan 8.240 nan 0.000 0.446 176 T N 0.833 115.159 114.554 -0.381 0.000 2.797 176 T HA 0.662 5.012 4.350 0.001 0.000 0.279 176 T C -1.129 173.452 174.700 -0.199 0.000 0.991 176 T CA -0.774 61.181 62.100 -0.241 0.000 0.979 176 T CB 0.488 69.295 68.868 -0.103 0.000 0.943 176 T HN 0.450 nan 8.240 nan 0.000 0.444 177 Y N 1.298 121.687 120.300 0.149 0.000 2.352 177 Y HA 0.590 5.141 4.550 0.001 0.000 0.339 177 Y C 0.440 176.499 175.900 0.265 0.000 0.992 177 Y CA -1.081 57.222 58.100 0.338 0.000 1.100 177 Y CB 1.964 40.660 38.460 0.394 0.000 1.192 177 Y HN 0.528 nan 8.280 nan 0.000 0.458 178 K N 2.238 122.950 120.400 0.520 0.000 2.507 178 K HA 0.750 5.070 4.320 0.001 0.000 0.252 178 K C -0.887 175.931 176.600 0.363 0.000 0.943 178 K CA -0.903 55.610 56.287 0.377 0.000 0.808 178 K CB 2.284 34.905 32.500 0.203 0.000 1.142 178 K HN 0.723 nan 8.250 nan 0.000 0.426 179 A N 2.504 125.476 122.820 0.253 0.000 2.407 179 A HA 0.131 4.451 4.320 0.001 0.000 0.248 179 A C 0.687 178.282 177.584 0.018 0.000 1.082 179 A CA -0.108 51.932 52.037 0.005 0.000 0.785 179 A CB 0.355 19.164 19.000 -0.319 0.000 1.020 179 A HN 0.851 nan 8.150 nan 0.000 0.489 180 K N 0.503 120.887 120.400 -0.027 0.000 2.103 180 K HA -0.064 4.256 4.320 0.001 0.000 0.204 180 K C 0.653 177.228 176.600 -0.041 0.000 1.052 180 K CA 1.167 57.436 56.287 -0.030 0.000 0.945 180 K CB 0.078 32.546 32.500 -0.053 0.000 0.722 180 K HN 0.823 nan 8.250 nan 0.000 0.443 181 E N 1.934 122.091 120.200 -0.072 0.000 2.200 181 E HA 0.070 4.420 4.350 0.001 0.000 0.283 181 E C -0.943 175.622 176.600 -0.058 0.000 1.015 181 E CA -0.308 56.054 56.400 -0.063 0.000 0.819 181 E CB 0.746 30.401 29.700 -0.076 0.000 1.081 181 E HN -0.045 nan 8.360 nan 0.000 0.397 182 K N 2.085 122.465 120.400 -0.033 0.000 2.295 182 K HA 0.265 4.585 4.320 0.001 0.000 0.270 182 K C 0.580 177.164 176.600 -0.028 0.000 1.011 182 K CA 0.757 57.032 56.287 -0.020 0.000 0.953 182 K CB 1.046 33.542 32.500 -0.008 0.000 0.956 182 K HN 0.854 nan 8.250 nan 0.000 0.477 183 G N 0.482 109.271 108.800 -0.019 0.000 2.211 183 G HA2 -0.217 3.744 3.960 0.001 0.000 0.201 183 G HA3 -0.217 3.744 3.960 0.001 0.000 0.201 183 G C -0.067 174.812 174.900 -0.035 0.000 0.997 183 G CA -0.380 44.706 45.100 -0.022 0.000 0.652 183 G HN 0.409 nan 8.290 nan 0.000 0.500 184 V N 2.761 122.638 119.914 -0.063 0.000 2.485 184 V HA 0.240 4.360 4.120 0.001 0.000 0.287 184 V C 1.204 177.300 176.094 0.003 0.000 1.022 184 V CA 0.022 62.249 62.300 -0.121 0.000 1.067 184 V CB 1.352 32.961 31.823 -0.356 0.000 0.967 184 V HN 0.390 nan 8.190 nan 0.000 0.479 185 K N 5.325 125.721 120.400 -0.007 0.000 2.451 185 K HA 0.207 4.528 4.320 0.001 0.000 0.280 185 K C -0.403 176.263 176.600 0.110 0.000 1.020 185 K CA -0.321 55.987 56.287 0.035 0.000 1.008 185 K CB 0.323 32.823 32.500 -0.001 0.000 0.917 185 K HN 0.553 nan 8.250 nan 0.000 0.478 186 L N 6.865 128.127 121.223 0.066 0.000 2.417 186 L HA 0.285 4.625 4.340 0.001 0.000 0.268 186 L C -1.581 175.267 176.870 -0.035 0.000 1.158 186 L CA -1.749 53.075 54.840 -0.026 0.000 0.819 186 L CB 0.737 42.745 42.059 -0.084 0.000 1.112 186 L HN 0.646 nan 8.230 nan 0.000 0.458 187 P HA 0.242 nan 4.420 nan 0.000 0.280 187 P C -0.374 176.947 177.300 0.036 0.000 1.272 187 P CA -0.398 62.684 63.100 -0.030 0.000 0.819 187 P CB 1.156 32.823 31.700 -0.055 0.000 1.122 188 G N -0.603 108.242 108.800 0.074 0.000 2.557 188 G HA2 0.205 4.165 3.960 0.001 0.000 0.292 188 G HA3 0.205 4.165 3.960 0.001 0.000 0.292 188 G C -1.048 173.981 174.900 0.215 0.000 1.237 188 G CA -0.581 44.596 45.100 0.129 0.000 0.978 188 G HN 0.465 nan 8.290 nan 0.000 0.498 189 Y N 2.173 122.513 120.300 0.067 0.000 2.717 189 Y HA 0.241 4.791 4.550 0.000 0.000 0.330 189 Y C 1.082 176.955 175.900 -0.044 0.000 1.217 189 Y CA 0.938 59.025 58.100 -0.021 0.000 1.506 189 Y CB 0.020 38.437 38.460 -0.071 0.000 1.268 189 Y HN 0.719 nan 8.280 nan 0.000 0.561 190 H N 3.227 121.918 119.070 -0.632 0.000 2.905 190 H HA 0.450 5.007 4.556 0.001 0.000 0.280 190 H C -2.027 172.692 175.328 -1.016 0.000 1.445 190 H CA -1.247 54.449 56.048 -0.586 0.000 1.165 190 H CB 0.680 30.328 29.762 -0.189 0.000 1.857 190 H HN 0.465 nan 8.280 nan 0.000 0.567 191 F N -0.458 119.293 119.950 -0.332 0.000 2.577 191 F HA 0.588 5.115 4.527 0.000 0.000 0.318 191 F C -0.396 175.098 175.800 -0.510 0.000 1.065 191 F CA -1.044 56.646 58.000 -0.517 0.000 0.929 191 F CB 2.438 41.039 39.000 -0.665 0.000 1.237 191 F HN 0.297 nan 8.300 nan 0.000 0.468 192 V N 1.823 121.604 119.914 -0.222 0.000 2.419 192 V HA 0.291 4.411 4.120 0.001 0.000 0.287 192 V C -1.062 174.834 176.094 -0.330 0.000 1.017 192 V CA -0.850 61.256 62.300 -0.322 0.000 0.844 192 V CB 1.406 33.013 31.823 -0.360 0.000 1.011 192 V HN 0.605 nan 8.190 nan 0.000 0.429 193 D N 3.545 123.805 120.400 -0.233 0.000 2.345 193 D HA 0.418 5.058 4.640 0.001 0.000 0.247 193 D C -0.150 175.936 176.300 -0.356 0.000 1.108 193 D CA 0.205 54.115 54.000 -0.151 0.000 0.894 193 D CB 0.749 41.526 40.800 -0.038 0.000 1.203 193 D HN 0.515 nan 8.370 nan 0.000 0.430 194 H N -0.037 118.976 119.070 -0.095 0.000 2.865 194 H HA 0.522 5.079 4.556 0.001 0.000 0.372 194 H C -0.797 174.491 175.328 -0.067 0.000 1.173 194 H CA -0.719 55.262 56.048 -0.112 0.000 1.147 194 H CB 2.315 31.998 29.762 -0.132 0.000 1.805 194 H HN 0.339 nan 8.280 nan 0.000 0.553 195 C N 3.587 122.950 119.300 0.105 0.000 2.982 195 C HA 0.432 4.892 4.460 0.001 0.000 0.372 195 C C -0.739 174.318 174.990 0.111 0.000 1.061 195 C CA -0.509 58.578 59.018 0.114 0.000 1.309 195 C CB -0.967 26.858 27.740 0.141 0.000 1.766 195 C HN 0.752 nan 8.230 nan 0.000 0.504 196 I N 5.365 126.005 120.570 0.117 0.000 2.441 196 I HA 0.718 4.888 4.170 0.001 0.000 0.295 196 I C -0.693 175.558 176.117 0.223 0.000 0.994 196 I CA 0.126 61.501 61.300 0.125 0.000 1.144 196 I CB 1.454 39.496 38.000 0.070 0.000 1.314 196 I HN 0.774 nan 8.210 nan 0.000 0.445 197 E N 7.020 127.371 120.200 0.253 0.000 2.366 197 E HA 0.407 4.758 4.350 0.001 0.000 0.278 197 E C -1.267 175.486 176.600 0.254 0.000 0.923 197 E CA -0.748 55.809 56.400 0.263 0.000 0.761 197 E CB 2.627 32.480 29.700 0.254 0.000 1.231 197 E HN 0.470 nan 8.360 nan 0.000 0.443 198 I N 3.507 124.217 120.570 0.233 0.000 2.322 198 I HA 0.045 4.215 4.170 0.001 0.000 0.292 198 I C 1.143 177.357 176.117 0.161 0.000 1.060 198 I CA -0.034 61.393 61.300 0.211 0.000 1.309 198 I CB 0.413 38.555 38.000 0.237 0.000 1.415 198 I HN 0.530 nan 8.210 nan 0.000 0.492 199 L N 4.907 126.203 121.223 0.121 0.000 2.056 199 L HA -0.082 4.258 4.340 0.001 0.000 0.207 199 L C 0.936 177.808 176.870 0.003 0.000 1.078 199 L CA 0.961 55.831 54.840 0.050 0.000 0.749 199 L CB -0.404 41.664 42.059 0.016 0.000 0.901 199 L HN 0.745 nan 8.230 nan 0.000 0.433 200 S N -1.574 114.120 115.700 -0.009 0.000 2.625 200 S HA 0.633 5.103 4.470 0.001 0.000 0.271 200 S C -1.163 173.371 174.600 -0.109 0.000 1.161 200 S CA -0.883 57.245 58.200 -0.120 0.000 0.820 200 S CB 2.203 65.321 63.200 -0.135 0.000 1.137 200 S HN 0.410 nan 8.310 nan 0.000 0.470 201 H N -1.806 117.122 119.070 -0.237 0.000 3.081 201 H HA 0.584 5.140 4.556 0.001 0.000 0.322 201 H C -1.729 173.363 175.328 -0.393 0.000 1.266 201 H CA -0.726 55.100 56.048 -0.369 0.000 1.279 201 H CB -0.088 29.317 29.762 -0.594 0.000 1.954 201 H HN 0.655 nan 8.280 nan 0.000 0.530 202 D N 1.259 121.528 120.400 -0.218 0.000 2.398 202 D HA 0.097 4.737 4.640 0.001 0.000 0.247 202 D C 0.834 177.036 176.300 -0.163 0.000 1.227 202 D CA -0.765 53.118 54.000 -0.194 0.000 0.980 202 D CB 0.970 41.692 40.800 -0.129 0.000 1.106 202 D HN 0.547 nan 8.370 nan 0.000 0.493 203 K N 0.549 120.871 120.400 -0.130 0.000 2.077 203 K HA -0.188 4.133 4.320 0.001 0.000 0.213 203 K C 0.783 177.350 176.600 -0.054 0.000 1.051 203 K CA 1.583 57.819 56.287 -0.084 0.000 0.929 203 K CB -0.692 31.776 32.500 -0.053 0.000 0.715 203 K HN 0.539 nan 8.250 nan 0.000 0.451 204 D N -0.642 119.739 120.400 -0.031 0.000 2.328 204 D HA 0.024 4.664 4.640 0.001 0.000 0.221 204 D C -0.314 176.065 176.300 0.130 0.000 1.072 204 D CA -0.170 53.862 54.000 0.052 0.000 0.850 204 D CB -0.068 40.738 40.800 0.009 0.000 0.922 204 D HN 0.198 nan 8.370 nan 0.000 0.516 205 Y N 0.145 120.354 120.300 -0.151 0.000 3.825 205 Y HA -0.265 4.286 4.550 0.001 0.000 0.221 205 Y C 1.294 177.037 175.900 -0.261 0.000 1.195 205 Y CA 0.013 57.924 58.100 -0.316 0.000 1.699 205 Y CB -2.578 35.604 38.460 -0.464 0.000 1.531 205 Y HN 0.101 nan 8.280 nan 0.000 0.640 206 N N 0.516 119.189 118.700 -0.044 0.000 2.416 206 N HA -0.001 4.739 4.740 0.001 0.000 0.177 206 N C 0.277 175.768 175.510 -0.032 0.000 1.036 206 N CA 0.977 54.022 53.050 -0.008 0.000 0.901 206 N CB 0.198 38.685 38.487 0.001 0.000 0.976 206 N HN 0.465 nan 8.380 nan 0.000 0.444 207 K N 0.622 120.969 120.400 -0.090 0.000 2.426 207 K HA 0.535 4.856 4.320 0.001 0.000 0.254 207 K C -1.259 175.250 176.600 -0.153 0.000 0.936 207 K CA -0.448 55.788 56.287 -0.086 0.000 0.801 207 K CB 3.038 35.500 32.500 -0.063 0.000 1.139 207 K HN -0.304 nan 8.250 nan 0.000 0.424 208 V N 2.634 122.462 119.914 -0.144 0.000 2.733 208 V HA 0.317 4.438 4.120 0.001 0.000 0.306 208 V C -0.858 175.215 176.094 -0.035 0.000 1.084 208 V CA -0.981 61.221 62.300 -0.163 0.000 0.905 208 V CB 2.094 33.650 31.823 -0.446 0.000 1.010 208 V HN 0.649 nan 8.190 nan 0.000 0.424 209 K N 3.782 124.179 120.400 -0.005 0.000 2.240 209 K HA 0.698 5.018 4.320 0.001 0.000 0.271 209 K C -1.418 175.236 176.600 0.090 0.000 1.018 209 K CA -0.525 55.785 56.287 0.037 0.000 0.874 209 K CB 1.386 33.895 32.500 0.014 0.000 1.098 209 K HN 0.519 nan 8.250 nan 0.000 0.458 210 L N 4.943 126.241 121.223 0.124 0.000 2.330 210 L HA 0.546 4.886 4.340 0.001 0.000 0.271 210 L C -1.605 175.388 176.870 0.205 0.000 1.013 210 L CA -0.605 54.339 54.840 0.173 0.000 0.816 210 L CB 1.378 43.546 42.059 0.181 0.000 1.287 210 L HN 0.700 nan 8.230 nan 0.000 0.435 211 Y N 2.625 122.966 120.300 0.069 0.000 2.544 211 Y HA 0.626 5.176 4.550 0.001 0.000 0.342 211 Y C -1.318 174.624 175.900 0.071 0.000 1.062 211 Y CA -0.611 57.517 58.100 0.047 0.000 1.023 211 Y CB 1.495 39.982 38.460 0.046 0.000 1.308 211 Y HN 0.728 nan 8.280 nan 0.000 0.457 212 E N 3.328 123.055 120.200 -0.788 0.000 2.366 212 E HA 0.266 4.616 4.350 0.001 0.000 0.278 212 E C -2.270 173.954 176.600 -0.625 0.000 0.923 212 E CA -0.789 55.297 56.400 -0.523 0.000 0.761 212 E CB 1.647 31.228 29.700 -0.198 0.000 1.231 212 E HN 0.784 nan 8.360 nan 0.000 0.443 213 H N 1.459 120.302 119.070 -0.377 0.000 2.689 213 H HA 0.723 5.279 4.556 0.001 0.000 0.346 213 H C -1.942 173.342 175.328 -0.073 0.000 1.037 213 H CA -0.248 55.689 56.048 -0.185 0.000 1.234 213 H CB 1.551 31.290 29.762 -0.037 0.000 1.572 213 H HN 0.538 nan 8.280 nan 0.000 0.524 214 A N 4.383 127.104 122.820 -0.165 0.000 2.393 214 A HA 0.701 5.021 4.320 0.001 0.000 0.306 214 A C -1.493 175.887 177.584 -0.340 0.000 1.050 214 A CA -0.580 51.260 52.037 -0.328 0.000 0.724 214 A CB 1.434 20.285 19.000 -0.248 0.000 1.248 214 A HN 0.452 nan 8.150 nan 0.000 0.424 215 V N 1.488 121.178 119.914 -0.374 0.000 2.623 215 V HA 0.676 4.797 4.120 0.001 0.000 0.304 215 V C 0.428 176.382 176.094 -0.232 0.000 1.054 215 V CA -0.367 61.786 62.300 -0.245 0.000 0.882 215 V CB 1.501 33.215 31.823 -0.182 0.000 1.002 215 V HN 1.361 nan 8.190 nan 0.000 0.424 216 A N 4.044 126.653 122.820 -0.351 0.000 2.316 216 A HA 0.921 5.241 4.320 0.001 0.000 0.284 216 A C -0.352 177.137 177.584 -0.160 0.000 1.115 216 A CA 0.077 51.838 52.037 -0.460 0.000 0.812 216 A CB 0.434 18.691 19.000 -1.237 0.000 1.064 216 A HN 1.483 nan 8.150 nan 0.000 0.489 217 H N -2.548 116.493 119.070 -0.048 0.000 2.932 217 H HA 0.550 5.106 4.556 0.000 0.000 0.307 217 H C -0.337 175.168 175.328 0.294 0.000 1.391 217 H CA -0.061 56.035 56.048 0.079 0.000 1.130 217 H CB 0.591 30.378 29.762 0.042 0.000 1.836 217 H HN 0.168 nan 8.280 nan 0.000 0.522 218 S N 0.048 116.050 115.700 0.503 0.000 2.557 218 S HA 0.462 4.933 4.470 0.001 0.000 0.223 218 S C 1.021 175.936 174.600 0.526 0.000 0.969 218 S CA 0.141 58.656 58.200 0.524 0.000 0.927 218 S CB -0.334 63.114 63.200 0.413 0.000 0.806 218 S HN 1.143 nan 8.310 nan 0.000 0.489 219 G N 1.728 110.840 108.800 0.520 0.000 2.697 219 G HA2 -0.242 3.719 3.960 0.001 0.000 0.240 219 G HA3 -0.242 3.719 3.960 0.001 0.000 0.240 219 G C -0.456 174.452 174.900 0.012 0.000 1.346 219 G CA -0.746 44.349 45.100 -0.008 0.000 0.887 219 G HN 0.363 nan 8.290 nan 0.000 0.569 220 L N 2.047 123.232 121.223 -0.064 0.000 2.439 220 L HA 0.282 4.622 4.340 0.001 0.000 0.269 220 L C 0.116 176.999 176.870 0.021 0.000 1.179 220 L CA -0.828 53.995 54.840 -0.029 0.000 0.828 220 L CB 0.937 42.968 42.059 -0.047 0.000 1.106 220 L HN 0.682 nan 8.230 nan 0.000 0.467 221 P HA 0.052 nan 4.420 nan 0.000 0.226 221 P C -0.135 177.162 177.300 -0.005 0.000 1.161 221 P CA 0.221 63.319 63.100 -0.004 0.000 0.804 221 P CB 0.308 32.006 31.700 -0.003 0.000 0.829 222 D N 0.000 120.408 120.400 0.014 0.000 6.856 222 D HA 0.000 4.640 4.640 0.001 0.000 0.175 222 D CA 0.000 54.004 54.000 0.006 0.000 0.868 222 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683