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 1yb7_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFAHFVLIHT ICHGAWIWHK LKPLLEALGH KVTALDLAAS GVDPRQIEEI DATA SEQUENCE GSFDEYSEPL LTFLEALPPG EKVILVGESC GGLNIAIAAD KYCEKIAAAV DATA SEQUENCE FHNSVLPDTE HCPSYVVDKL MEVFPDWKDT TYFTYTKDGK EITGLKLGFT DATA SEQUENCE LLRENLYTLC GPEEYELAKM LTRKGSLFQN ILAKRPFFTK EGYGSIKKIY DATA SEQUENCE VWTDQDEIFL PEFQLWQIEN YKPDKVYKVE GGDHKLQLTK TKEIAEILQE DATA SEQUENCE VADTYN 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 0.000 177.536 177.584 -0.079 0.000 1.274 2 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 2 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 3 F N 0.120 120.122 119.950 0.086 0.000 2.470 3 F HA 0.885 5.412 4.527 0.001 0.000 0.329 3 F C 0.767 176.675 175.800 0.179 0.000 1.072 3 F CA -0.259 57.832 58.000 0.153 0.000 0.989 3 F CB 2.067 41.076 39.000 0.016 0.000 1.193 3 F HN 1.065 nan 8.300 nan 0.000 0.481 4 A N 0.530 123.634 122.820 0.473 0.000 2.564 4 A HA 0.564 4.885 4.320 0.001 0.000 0.288 4 A C -1.824 175.703 177.584 -0.095 0.000 1.164 4 A CA -0.644 51.367 52.037 -0.044 0.000 0.712 4 A CB 1.350 20.041 19.000 -0.515 0.000 1.303 4 A HN 0.906 nan 8.150 nan 0.000 0.418 5 H N 0.311 119.203 119.070 -0.296 0.000 2.623 5 H HA 0.586 5.143 4.556 0.001 0.000 0.299 5 H C -1.600 173.542 175.328 -0.309 0.000 1.052 5 H CA -0.588 55.358 56.048 -0.171 0.000 1.231 5 H CB 0.268 30.002 29.762 -0.047 0.000 1.389 5 H HN 0.410 nan 8.280 nan 0.000 0.469 6 F N 4.319 124.367 119.950 0.163 0.000 2.404 6 F HA 0.244 4.772 4.527 0.003 0.000 0.345 6 F C -0.154 175.576 175.800 -0.116 0.000 1.110 6 F CA -0.643 57.317 58.000 -0.066 0.000 1.130 6 F CB 1.475 40.369 39.000 -0.176 0.000 1.129 6 F HN 0.239 nan 8.300 nan 0.000 0.500 7 V N 5.618 125.479 119.914 -0.089 0.000 2.326 7 V HA 0.300 4.421 4.120 0.001 0.000 0.281 7 V C -0.133 175.740 176.094 -0.368 0.000 1.015 7 V CA -0.749 61.389 62.300 -0.271 0.000 0.823 7 V CB 1.023 32.662 31.823 -0.305 0.000 1.009 7 V HN 0.508 nan 8.190 nan 0.000 0.436 8 L N 6.284 127.177 121.223 -0.551 0.000 2.290 8 L HA 0.565 4.906 4.340 0.001 0.000 0.284 8 L C -0.452 176.059 176.870 -0.599 0.000 1.078 8 L CA -0.181 54.064 54.840 -0.993 0.000 0.815 8 L CB 0.997 41.958 42.059 -1.831 0.000 1.162 8 L HN 0.477 nan 8.230 nan 0.000 0.435 9 I N 2.658 123.045 120.570 -0.305 0.000 2.382 9 I HA 0.202 4.372 4.170 0.001 0.000 0.285 9 I C 0.128 176.397 176.117 0.254 0.000 1.007 9 I CA -0.769 60.502 61.300 -0.049 0.000 1.142 9 I CB 1.149 39.065 38.000 -0.140 0.000 1.289 9 I HN 0.634 nan 8.210 nan 0.000 0.453 10 H N 2.882 122.172 119.070 0.368 0.000 2.660 10 H HA 0.380 4.937 4.556 0.001 0.000 0.374 10 H C 0.154 175.528 175.328 0.076 0.000 1.291 10 H CA -0.440 55.671 56.048 0.104 0.000 1.437 10 H CB 0.442 30.168 29.762 -0.060 0.000 1.509 10 H HN 0.437 nan 8.280 nan 0.000 0.614 11 T N -0.064 114.590 114.554 0.167 0.000 2.849 11 T HA 0.368 4.719 4.350 0.001 0.000 0.276 11 T C 0.598 175.600 174.700 0.503 0.000 0.971 11 T CA -0.568 61.674 62.100 0.238 0.000 0.949 11 T CB 0.073 68.951 68.868 0.017 0.000 1.093 11 T HN 0.659 nan 8.240 nan 0.000 0.545 12 I N -0.129 120.724 120.570 0.472 0.000 2.813 12 I HA 0.212 4.383 4.170 0.001 0.000 0.287 12 I C 0.910 177.304 176.117 0.462 0.000 1.196 12 I CA -0.665 60.886 61.300 0.419 0.000 1.421 12 I CB -0.363 37.775 38.000 0.229 0.000 1.365 12 I HN 0.862 nan 8.210 nan 0.000 0.591 13 C N 1.612 121.125 119.300 0.355 0.000 4.784 13 C HA -0.203 4.258 4.460 0.001 0.000 0.261 13 C C 0.694 175.824 174.990 0.233 0.000 1.492 13 C CA 1.243 60.434 59.018 0.288 0.000 1.622 13 C CB -3.670 24.246 27.740 0.293 0.000 1.855 13 C HN 1.006 nan 8.230 nan 0.000 0.662 14 H N -0.892 118.268 119.070 0.150 0.000 3.117 14 H HA 0.767 5.324 4.556 0.001 0.000 0.288 14 H C 0.655 175.651 175.328 -0.553 0.000 1.604 14 H CA 0.783 56.783 56.048 -0.080 0.000 1.488 14 H CB 0.757 30.336 29.762 -0.305 0.000 1.813 14 H HN 0.445 nan 8.280 nan 0.000 0.817 15 G N -1.665 106.570 108.800 -0.941 0.000 2.663 15 G HA2 0.455 4.416 3.960 0.001 0.000 0.299 15 G HA3 0.455 4.416 3.960 0.001 0.000 0.299 15 G C 0.201 174.685 174.900 -0.694 0.000 1.372 15 G CA -0.231 44.281 45.100 -0.980 0.000 0.781 15 G HN 0.674 nan 8.290 nan 0.000 0.491 16 A N -0.148 122.619 122.820 -0.088 0.000 2.042 16 A HA -0.074 4.247 4.320 0.001 0.000 0.222 16 A C 1.997 179.657 177.584 0.127 0.000 1.167 16 A CA 2.309 54.458 52.037 0.187 0.000 0.649 16 A CB -1.097 18.028 19.000 0.208 0.000 0.809 16 A HN 1.125 nan 8.150 nan 0.000 0.457 17 W N -0.893 120.466 121.300 0.098 0.000 2.359 17 W HA -0.178 4.483 4.660 0.002 0.000 0.275 17 W C 1.362 177.957 176.519 0.126 0.000 1.217 17 W CA 0.969 58.361 57.345 0.080 0.000 1.196 17 W CB -0.985 28.462 29.460 -0.023 0.000 1.129 17 W HN 0.326 nan 8.180 nan 0.000 0.566 18 I N 0.554 120.791 120.570 -0.555 0.000 2.567 18 I HA -0.132 4.038 4.170 0.001 0.000 0.257 18 I C 1.298 177.189 176.117 -0.377 0.000 1.184 18 I CA 0.893 61.854 61.300 -0.565 0.000 1.451 18 I CB -0.633 36.723 38.000 -1.074 0.000 1.089 18 I HN -0.011 nan 8.210 nan 0.000 0.441 19 W N -0.491 120.782 121.300 -0.044 0.000 3.388 19 W HA 0.136 4.797 4.660 0.002 0.000 0.324 19 W C 2.151 178.673 176.519 0.005 0.000 1.250 19 W CA 0.351 57.657 57.345 -0.065 0.000 1.809 19 W CB -0.941 28.462 29.460 -0.095 0.000 1.083 19 W HN 0.395 nan 8.180 nan 0.000 0.685 20 H N -0.681 118.501 119.070 0.187 0.000 2.518 20 H HA -0.010 4.546 4.556 0.001 0.000 0.289 20 H C 1.615 177.013 175.328 0.116 0.000 1.051 20 H CA 1.594 57.736 56.048 0.157 0.000 1.280 20 H CB 0.004 29.864 29.762 0.163 0.000 1.380 20 H HN 0.090 nan 8.280 nan 0.000 0.566 21 K N -0.250 119.919 120.400 -0.386 0.000 2.168 21 K HA 0.067 4.388 4.320 0.001 0.000 0.201 21 K C 1.860 178.413 176.600 -0.077 0.000 1.049 21 K CA 0.657 56.781 56.287 -0.273 0.000 0.974 21 K CB 0.118 32.422 32.500 -0.328 0.000 0.792 21 K HN 0.155 nan 8.250 nan 0.000 0.463 22 L N 2.321 123.539 121.223 -0.008 0.000 2.109 22 L HA -0.073 4.268 4.340 0.001 0.000 0.207 22 L C 2.227 179.099 176.870 0.003 0.000 1.086 22 L CA 1.749 56.603 54.840 0.023 0.000 0.760 22 L CB -0.286 41.842 42.059 0.115 0.000 0.910 22 L HN -0.008 nan 8.230 nan 0.000 0.437 23 K N 0.063 120.487 120.400 0.041 0.000 2.020 23 K HA -0.143 4.178 4.320 0.001 0.000 0.212 23 K C -0.611 175.997 176.600 0.014 0.000 1.050 23 K CA 2.063 58.359 56.287 0.015 0.000 0.929 23 K CB -1.131 31.402 32.500 0.055 0.000 0.714 23 K HN 0.319 nan 8.250 nan 0.000 0.443 24 P HA -0.162 nan 4.420 nan 0.000 0.220 24 P C 1.465 178.770 177.300 0.008 0.000 1.148 24 P CA 0.919 64.030 63.100 0.018 0.000 0.803 24 P CB 0.010 31.726 31.700 0.026 0.000 0.782 25 L N -0.408 120.815 121.223 0.001 0.000 2.056 25 L HA -0.056 4.285 4.340 0.001 0.000 0.207 25 L C 2.520 179.401 176.870 0.018 0.000 1.078 25 L CA 1.535 56.375 54.840 0.001 0.000 0.749 25 L CB -1.436 40.616 42.059 -0.013 0.000 0.901 25 L HN -0.184 nan 8.230 nan 0.000 0.433 26 L N -0.831 120.400 121.223 0.013 0.000 2.093 26 L HA -0.182 4.159 4.340 0.001 0.000 0.208 26 L C 2.427 179.385 176.870 0.147 0.000 1.085 26 L CA 1.276 56.169 54.840 0.089 0.000 0.755 26 L CB -0.521 41.519 42.059 -0.031 0.000 0.904 26 L HN 0.340 nan 8.230 nan 0.000 0.435 27 E N 0.194 120.428 120.200 0.057 0.000 2.150 27 E HA -0.161 4.190 4.350 0.001 0.000 0.193 27 E C 2.200 178.772 176.600 -0.046 0.000 0.985 27 E CA 0.943 57.345 56.400 0.003 0.000 0.814 27 E CB -0.116 29.578 29.700 -0.011 0.000 0.752 27 E HN 0.478 nan 8.360 nan 0.000 0.466 28 A N 0.766 123.576 122.820 -0.017 0.000 2.121 28 A HA -0.055 4.266 4.320 0.001 0.000 0.218 28 A C 1.929 179.494 177.584 -0.033 0.000 1.154 28 A CA 0.691 52.712 52.037 -0.026 0.000 0.679 28 A CB -0.220 18.777 19.000 -0.005 0.000 0.795 28 A HN 0.144 nan 8.150 nan 0.000 0.458 29 L N -1.830 119.377 121.223 -0.028 0.000 2.592 29 L HA 0.241 4.582 4.340 0.001 0.000 0.227 29 L C 1.615 178.355 176.870 -0.217 0.000 1.127 29 L CA 0.601 55.417 54.840 -0.040 0.000 0.884 29 L CB 0.144 42.246 42.059 0.072 0.000 1.065 29 L HN 0.542 nan 8.230 nan 0.000 0.457 30 G N -1.127 107.460 108.800 -0.356 0.000 2.179 30 G HA2 -0.194 3.766 3.960 0.001 0.000 0.220 30 G HA3 -0.194 3.766 3.960 0.001 0.000 0.220 30 G C 0.194 174.566 174.900 -0.880 0.000 0.990 30 G CA -0.498 44.115 45.100 -0.811 0.000 0.646 30 G HN 0.333 nan 8.290 nan 0.000 0.517 31 H N 0.080 119.053 119.070 -0.162 0.000 2.546 31 H HA 0.566 5.122 4.556 0.001 0.000 0.365 31 H C 0.465 175.758 175.328 -0.058 0.000 1.220 31 H CA 0.284 56.331 56.048 -0.002 0.000 1.386 31 H CB 1.555 31.498 29.762 0.301 0.000 1.510 31 H HN 0.247 nan 8.280 nan 0.000 0.591 32 K N 1.003 121.456 120.400 0.088 0.000 2.156 32 K HA 0.389 4.710 4.320 0.001 0.000 0.271 32 K C -1.450 175.167 176.600 0.028 0.000 0.995 32 K CA -0.508 55.726 56.287 -0.089 0.000 0.890 32 K CB 0.684 32.983 32.500 -0.335 0.000 1.073 32 K HN 0.287 nan 8.250 nan 0.000 0.454 33 V N 3.412 123.332 119.914 0.009 0.000 2.638 33 V HA 0.479 4.600 4.120 0.001 0.000 0.306 33 V C -0.841 175.268 176.094 0.026 0.000 1.052 33 V CA -0.831 61.516 62.300 0.078 0.000 0.885 33 V CB 2.227 34.073 31.823 0.039 0.000 0.999 33 V HN 0.897 nan 8.190 nan 0.000 0.424 34 T N 3.812 118.379 114.554 0.022 0.000 2.809 34 T HA 0.692 5.043 4.350 0.001 0.000 0.284 34 T C -0.211 174.345 174.700 -0.240 0.000 0.992 34 T CA -0.284 61.748 62.100 -0.113 0.000 0.957 34 T CB 1.485 70.193 68.868 -0.267 0.000 0.942 34 T HN 0.929 nan 8.240 nan 0.000 0.439 35 A N 4.719 127.437 122.820 -0.170 0.000 2.293 35 A HA 0.738 5.059 4.320 0.001 0.000 0.312 35 A C -0.272 177.275 177.584 -0.061 0.000 1.309 35 A CA -0.609 51.343 52.037 -0.142 0.000 0.839 35 A CB 0.187 19.186 19.000 -0.003 0.000 1.155 35 A HN 0.826 nan 8.150 nan 0.000 0.501 36 L N 1.396 122.563 121.223 -0.093 0.000 2.399 36 L HA 0.424 4.765 4.340 0.001 0.000 0.265 36 L C -0.410 176.550 176.870 0.150 0.000 1.089 36 L CA -0.859 53.961 54.840 -0.033 0.000 0.802 36 L CB 1.122 43.094 42.059 -0.144 0.000 1.180 36 L HN 0.512 nan 8.230 nan 0.000 0.454 37 D N 2.074 122.565 120.400 0.152 0.000 2.303 37 D HA 0.437 5.077 4.640 0.001 0.000 0.236 37 D C -0.044 176.398 176.300 0.236 0.000 1.068 37 D CA -0.248 53.905 54.000 0.255 0.000 0.830 37 D CB 1.630 42.527 40.800 0.162 0.000 1.109 37 D HN 0.231 nan 8.370 nan 0.000 0.496 38 L N 0.992 122.450 121.223 0.392 0.000 2.482 38 L HA 0.378 4.719 4.340 0.001 0.000 0.242 38 L C 1.088 178.053 176.870 0.158 0.000 1.210 38 L CA -0.856 54.012 54.840 0.046 0.000 0.819 38 L CB 0.232 42.051 42.059 -0.400 0.000 1.203 38 L HN 0.325 nan 8.230 nan 0.000 0.495 39 A N 0.776 123.664 122.820 0.112 0.000 2.540 39 A HA 0.343 4.664 4.320 0.001 0.000 0.239 39 A C 1.017 178.794 177.584 0.322 0.000 1.061 39 A CA 0.342 52.509 52.037 0.216 0.000 0.758 39 A CB -0.319 18.809 19.000 0.213 0.000 0.991 39 A HN 1.311 nan 8.150 nan 0.000 0.502 40 A N 2.228 125.180 122.820 0.220 0.000 2.799 40 A HA -0.069 4.251 4.320 0.001 0.000 0.287 40 A C 0.632 178.345 177.584 0.216 0.000 1.484 40 A CA 1.246 53.396 52.037 0.189 0.000 0.813 40 A CB -2.312 16.794 19.000 0.177 0.000 1.009 40 A HN 1.606 nan 8.150 nan 0.000 0.545 41 S N -1.726 114.117 115.700 0.237 0.000 2.568 41 S HA 0.812 5.282 4.470 0.001 0.000 0.293 41 S C 1.156 175.838 174.600 0.137 0.000 1.089 41 S CA 0.231 58.559 58.200 0.214 0.000 0.945 41 S CB 1.752 65.157 63.200 0.341 0.000 1.077 41 S HN 2.357 nan 8.310 nan 0.000 0.485 42 G N 0.988 109.865 108.800 0.128 0.000 2.622 42 G HA2 -0.302 3.659 3.960 0.001 0.000 0.307 42 G HA3 -0.302 3.659 3.960 0.001 0.000 0.307 42 G C 0.727 175.703 174.900 0.126 0.000 1.226 42 G CA 0.595 45.810 45.100 0.192 0.000 0.997 42 G HN 1.729 nan 8.290 nan 0.000 0.551 43 V N -0.765 119.216 119.914 0.111 0.000 3.421 43 V HA 0.495 4.616 4.120 0.001 0.000 0.316 43 V C 0.576 176.713 176.094 0.071 0.000 1.347 43 V CA 0.863 63.206 62.300 0.071 0.000 1.183 43 V CB -0.104 31.753 31.823 0.056 0.000 1.092 43 V HN 0.681 nan 8.190 nan 0.000 0.433 44 D N 2.615 123.070 120.400 0.091 0.000 2.424 44 D HA 0.180 4.820 4.640 0.001 0.000 0.244 44 D C -0.587 175.757 176.300 0.072 0.000 1.134 44 D CA -1.165 52.889 54.000 0.090 0.000 0.881 44 D CB 1.427 42.299 40.800 0.119 0.000 1.191 44 D HN 0.213 nan 8.370 nan 0.000 0.445 45 P HA -0.087 nan 4.420 nan 0.000 0.226 45 P C -0.097 177.230 177.300 0.045 0.000 1.153 45 P CA 0.604 63.731 63.100 0.045 0.000 0.777 45 P CB 0.358 32.081 31.700 0.039 0.000 0.794 46 R N 0.163 120.700 120.500 0.061 0.000 2.531 46 R HA 0.279 4.620 4.340 0.001 0.000 0.273 46 R C 0.653 176.986 176.300 0.056 0.000 1.070 46 R CA -0.352 55.784 56.100 0.061 0.000 1.112 46 R CB 0.368 30.717 30.300 0.082 0.000 1.049 46 R HN 0.086 nan 8.270 nan 0.000 0.508 47 Q N 1.350 121.169 119.800 0.032 0.000 2.257 47 Q HA 0.120 4.461 4.340 0.001 0.000 0.262 47 Q C 0.885 176.885 176.000 -0.000 0.000 0.997 47 Q CA -0.504 55.302 55.803 0.006 0.000 0.873 47 Q CB 1.714 30.432 28.738 -0.034 0.000 1.312 47 Q HN 0.509 nan 8.270 nan 0.000 0.450 48 I N 1.870 122.435 120.570 -0.008 0.000 2.315 48 I HA -0.287 3.884 4.170 0.001 0.000 0.251 48 I C 1.241 177.207 176.117 -0.253 0.000 1.125 48 I CA 1.632 62.922 61.300 -0.017 0.000 1.392 48 I CB 0.125 38.143 38.000 0.030 0.000 1.065 48 I HN 0.631 nan 8.210 nan 0.000 0.424 49 E N 0.348 120.271 120.200 -0.462 0.000 2.401 49 E HA -0.191 4.159 4.350 0.001 0.000 0.199 49 E C 1.808 178.287 176.600 -0.202 0.000 1.023 49 E CA 0.912 56.840 56.400 -0.786 0.000 0.859 49 E CB -0.196 29.245 29.700 -0.432 0.000 0.780 49 E HN 0.611 nan 8.360 nan 0.000 0.523 50 E N -0.155 120.017 120.200 -0.046 0.000 2.442 50 E HA 0.015 4.366 4.350 0.001 0.000 0.195 50 E C -0.041 176.645 176.600 0.144 0.000 1.030 50 E CA 0.071 56.510 56.400 0.065 0.000 0.869 50 E CB 0.434 30.167 29.700 0.054 0.000 0.857 50 E HN 0.158 nan 8.360 nan 0.000 0.505 51 I N 0.639 121.336 120.570 0.212 0.000 2.336 51 I HA 0.172 4.343 4.170 0.001 0.000 0.292 51 I C 1.195 177.567 176.117 0.425 0.000 0.991 51 I CA -0.089 61.378 61.300 0.278 0.000 1.227 51 I CB 1.207 39.406 38.000 0.332 0.000 1.366 51 I HN -0.068 nan 8.210 nan 0.000 0.466 52 G N 3.996 112.927 108.800 0.217 0.000 3.159 52 G HA2 0.261 4.222 3.960 0.001 0.000 0.232 52 G HA3 0.261 4.222 3.960 0.001 0.000 0.232 52 G C 0.284 175.193 174.900 0.016 0.000 1.116 52 G CA 0.324 45.552 45.100 0.213 0.000 0.767 52 G HN 0.670 nan 8.290 nan 0.000 0.547 53 S N -1.983 113.465 115.700 -0.419 0.000 2.611 53 S HA 0.444 4.914 4.470 0.001 0.000 0.268 53 S C 0.017 174.031 174.600 -0.977 0.000 1.156 53 S CA -0.623 57.225 58.200 -0.587 0.000 0.817 53 S CB 0.679 63.795 63.200 -0.140 0.000 1.122 53 S HN -0.113 nan 8.310 nan 0.000 0.466 54 F N 1.428 121.014 119.950 -0.607 0.000 2.293 54 F HA 0.069 4.596 4.527 0.001 0.000 0.300 54 F C 1.581 177.378 175.800 -0.004 0.000 1.086 54 F CA 1.633 59.526 58.000 -0.178 0.000 1.375 54 F CB -0.356 38.725 39.000 0.134 0.000 1.045 54 F HN 0.740 nan 8.300 nan 0.000 0.516 55 D N -0.521 119.966 120.400 0.144 0.000 2.117 55 D HA -0.189 4.451 4.640 0.001 0.000 0.198 55 D C 2.125 178.461 176.300 0.059 0.000 0.982 55 D CA 1.356 55.432 54.000 0.128 0.000 0.828 55 D CB -0.205 40.652 40.800 0.095 0.000 0.967 55 D HN 0.362 nan 8.370 nan 0.000 0.464 56 E N -0.716 119.479 120.200 -0.009 0.000 2.106 56 E HA -0.220 4.131 4.350 0.001 0.000 0.192 56 E C 1.780 178.405 176.600 0.041 0.000 0.984 56 E CA 0.487 56.893 56.400 0.009 0.000 0.806 56 E CB -0.090 29.607 29.700 -0.006 0.000 0.750 56 E HN 0.352 nan 8.360 nan 0.000 0.458 57 Y N 1.038 121.233 120.300 -0.174 0.000 2.256 57 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 57 Y C 1.902 177.782 175.900 -0.034 0.000 1.155 57 Y CA 1.707 59.730 58.100 -0.129 0.000 1.203 57 Y CB -0.256 38.005 38.460 -0.331 0.000 0.980 57 Y HN -0.044 nan 8.280 nan 0.000 0.530 58 S N 0.840 116.472 115.700 -0.114 0.000 2.603 58 S HA -0.085 4.386 4.470 0.001 0.000 0.220 58 S C 1.746 176.320 174.600 -0.044 0.000 0.967 58 S CA 0.485 58.605 58.200 -0.134 0.000 0.920 58 S CB -0.291 62.930 63.200 0.034 0.000 0.773 58 S HN 0.530 nan 8.310 nan 0.000 0.529 59 E N 2.522 122.720 120.200 -0.004 0.000 2.086 59 E HA -0.191 4.160 4.350 0.001 0.000 0.200 59 E C -1.145 175.477 176.600 0.037 0.000 1.012 59 E CA 1.888 58.310 56.400 0.037 0.000 0.812 59 E CB -1.196 28.534 29.700 0.050 0.000 0.743 59 E HN 0.324 nan 8.360 nan 0.000 0.453 60 P HA -0.136 nan 4.420 nan 0.000 0.216 60 P C 1.684 179.009 177.300 0.042 0.000 1.150 60 P CA 1.026 64.145 63.100 0.031 0.000 0.837 60 P CB -0.180 31.529 31.700 0.015 0.000 0.786 61 L N -1.055 120.166 121.223 -0.002 0.000 2.044 61 L HA -0.092 4.249 4.340 0.001 0.000 0.205 61 L C 2.099 179.016 176.870 0.079 0.000 1.075 61 L CA 1.740 56.589 54.840 0.015 0.000 0.747 61 L CB -1.316 40.718 42.059 -0.042 0.000 0.903 61 L HN -0.127 nan 8.230 nan 0.000 0.435 62 L N -1.162 120.116 121.223 0.092 0.000 2.046 62 L HA -0.188 4.153 4.340 0.001 0.000 0.208 62 L C 2.336 179.241 176.870 0.058 0.000 1.077 62 L CA 1.670 56.607 54.840 0.162 0.000 0.747 62 L CB -1.166 41.031 42.059 0.230 0.000 0.896 62 L HN 0.257 nan 8.230 nan 0.000 0.432 63 T N -0.224 114.371 114.554 0.068 0.000 2.788 63 T HA -0.202 4.149 4.350 0.001 0.000 0.268 63 T C 1.593 176.287 174.700 -0.011 0.000 1.044 63 T CA 1.370 63.493 62.100 0.038 0.000 1.139 63 T CB -0.317 68.590 68.868 0.064 0.000 0.867 63 T HN 0.236 nan 8.240 nan 0.000 0.454 64 F N 1.711 121.598 119.950 -0.104 0.000 2.102 64 F HA 0.010 4.539 4.527 0.003 0.000 0.298 64 F C 1.884 177.555 175.800 -0.215 0.000 1.105 64 F CA 1.112 59.038 58.000 -0.123 0.000 1.239 64 F CB -0.469 38.468 39.000 -0.104 0.000 0.991 64 F HN 0.036 nan 8.300 nan 0.000 0.474 65 L N 0.205 121.239 121.223 -0.314 0.000 2.083 65 L HA -0.218 4.123 4.340 0.001 0.000 0.209 65 L C 2.510 178.889 176.870 -0.819 0.000 1.083 65 L CA 1.894 56.362 54.840 -0.620 0.000 0.752 65 L CB -0.892 40.751 42.059 -0.693 0.000 0.899 65 L HN 0.276 nan 8.230 nan 0.000 0.433 66 E N 0.610 120.354 120.200 -0.759 0.000 2.153 66 E HA -0.235 4.116 4.350 0.001 0.000 0.194 66 E C 2.076 178.514 176.600 -0.270 0.000 0.988 66 E CA 1.119 57.264 56.400 -0.425 0.000 0.811 66 E CB 0.035 29.674 29.700 -0.102 0.000 0.746 66 E HN 0.472 nan 8.360 nan 0.000 0.466 67 A N 0.692 123.321 122.820 -0.318 0.000 2.167 67 A HA 0.084 4.405 4.320 0.001 0.000 0.214 67 A C 0.976 178.377 177.584 -0.305 0.000 1.151 67 A CA 0.002 51.879 52.037 -0.267 0.000 0.735 67 A CB -0.229 18.618 19.000 -0.254 0.000 0.802 67 A HN 0.198 nan 8.150 nan 0.000 0.467 68 L N 1.268 122.252 121.223 -0.398 0.000 2.462 68 L HA 0.173 4.513 4.340 0.001 0.000 0.272 68 L C -2.252 174.516 176.870 -0.170 0.000 1.166 68 L CA -1.719 52.933 54.840 -0.312 0.000 0.880 68 L CB 0.573 42.429 42.059 -0.338 0.000 1.142 68 L HN 0.067 nan 8.230 nan 0.000 0.473 69 P HA 0.104 nan 4.420 nan 0.000 0.270 69 P C -2.417 174.855 177.300 -0.048 0.000 1.223 69 P CA -0.937 62.124 63.100 -0.065 0.000 0.785 69 P CB -0.013 31.660 31.700 -0.046 0.000 0.923 70 P HA 0.029 nan 4.420 nan 0.000 0.264 70 P C 1.004 178.298 177.300 -0.010 0.000 1.183 70 P CA 1.430 64.523 63.100 -0.012 0.000 0.763 70 P CB 0.039 31.737 31.700 -0.003 0.000 0.807 71 G N 1.724 110.521 108.800 -0.005 0.000 2.268 71 G HA2 -0.239 3.721 3.960 0.001 0.000 0.240 71 G HA3 -0.239 3.721 3.960 0.001 0.000 0.240 71 G C 0.024 174.922 174.900 -0.003 0.000 1.010 71 G CA -0.318 44.782 45.100 -0.000 0.000 0.618 71 G HN 0.571 nan 8.290 nan 0.000 0.516 72 E N 1.487 121.679 120.200 -0.013 0.000 2.223 72 E HA 0.464 4.815 4.350 0.001 0.000 0.282 72 E C 0.069 176.653 176.600 -0.027 0.000 1.046 72 E CA 0.097 56.490 56.400 -0.011 0.000 0.857 72 E CB 0.668 30.360 29.700 -0.014 0.000 1.055 72 E HN 0.383 nan 8.360 nan 0.000 0.409 73 K N 1.453 121.842 120.400 -0.018 0.000 2.208 73 K HA 0.544 4.865 4.320 0.001 0.000 0.247 73 K C -0.538 176.022 176.600 -0.067 0.000 0.953 73 K CA -0.854 55.411 56.287 -0.037 0.000 0.837 73 K CB 1.939 34.428 32.500 -0.017 0.000 1.131 73 K HN 0.301 nan 8.250 nan 0.000 0.431 74 V N -1.428 118.421 119.914 -0.108 0.000 3.074 74 V HA 0.614 4.735 4.120 0.001 0.000 0.314 74 V C -0.638 175.360 176.094 -0.159 0.000 1.117 74 V CA -1.077 61.116 62.300 -0.178 0.000 1.014 74 V CB 1.612 33.273 31.823 -0.271 0.000 1.057 74 V HN 0.652 nan 8.190 nan 0.000 0.438 75 I N 2.892 123.329 120.570 -0.221 0.000 2.330 75 I HA 0.398 4.568 4.170 0.001 0.000 0.289 75 I C -0.397 175.669 176.117 -0.086 0.000 1.001 75 I CA -0.415 60.794 61.300 -0.152 0.000 1.193 75 I CB 1.455 39.324 38.000 -0.219 0.000 1.345 75 I HN 0.465 nan 8.210 nan 0.000 0.461 76 L N 7.013 128.175 121.223 -0.102 0.000 2.349 76 L HA 0.446 4.786 4.340 0.001 0.000 0.275 76 L C -0.430 176.336 176.870 -0.174 0.000 1.115 76 L CA -0.650 54.102 54.840 -0.146 0.000 0.820 76 L CB 1.214 43.180 42.059 -0.154 0.000 1.135 76 L HN 0.290 nan 8.230 nan 0.000 0.445 77 V N 2.059 121.834 119.914 -0.232 0.000 2.409 77 V HA 0.578 4.699 4.120 0.001 0.000 0.290 77 V C 0.324 176.269 176.094 -0.248 0.000 1.017 77 V CA -0.497 61.647 62.300 -0.260 0.000 0.841 77 V CB 1.494 33.100 31.823 -0.360 0.000 1.003 77 V HN 0.891 nan 8.190 nan 0.000 0.426 78 G N 3.603 112.300 108.800 -0.170 0.000 2.461 78 G HA2 0.730 4.691 3.960 0.001 0.000 0.323 78 G HA3 0.730 4.691 3.960 0.001 0.000 0.323 78 G C -0.743 174.209 174.900 0.086 0.000 1.229 78 G CA -0.547 44.531 45.100 -0.037 0.000 0.941 78 G HN 0.804 nan 8.290 nan 0.000 0.477 79 E N 1.487 121.758 120.200 0.119 0.000 2.191 79 E HA 0.647 4.998 4.350 0.001 0.000 0.274 79 E C 0.793 177.386 176.600 -0.011 0.000 0.948 79 E CA -0.114 56.276 56.400 -0.017 0.000 0.802 79 E CB 1.882 31.338 29.700 -0.406 0.000 1.137 79 E HN 0.508 nan 8.360 nan 0.000 0.397 80 S N 1.731 117.394 115.700 -0.062 0.000 4.155 80 S HA -0.368 4.103 4.470 0.001 0.000 0.542 80 S C 1.207 176.007 174.600 0.334 0.000 1.863 80 S CA 1.553 59.720 58.200 -0.055 0.000 4.239 80 S CB -1.595 61.536 63.200 -0.115 0.000 0.331 80 S HN 0.846 nan 8.310 nan 0.000 0.461 81 C N 2.806 122.327 119.300 0.367 0.000 2.562 81 C HA 0.338 4.799 4.460 0.001 0.000 0.266 81 C C 2.642 177.884 174.990 0.420 0.000 1.382 81 C CA 0.328 59.633 59.018 0.478 0.000 1.742 81 C CB -1.799 26.299 27.740 0.597 0.000 1.812 81 C HN 0.879 nan 8.230 nan 0.000 0.559 82 G N 1.229 110.206 108.800 0.294 0.000 2.479 82 G HA2 -0.069 3.892 3.960 0.001 0.000 0.220 82 G HA3 -0.069 3.892 3.960 0.001 0.000 0.220 82 G C 1.733 176.719 174.900 0.144 0.000 1.115 82 G CA 1.083 46.300 45.100 0.196 0.000 0.757 82 G HN 0.561 nan 8.290 nan 0.000 0.560 83 G N 0.805 109.738 108.800 0.221 0.000 2.450 83 G HA2 -0.157 3.804 3.960 0.001 0.000 0.220 83 G HA3 -0.157 3.804 3.960 0.001 0.000 0.220 83 G C 1.725 176.683 174.900 0.096 0.000 1.130 83 G CA 0.659 45.926 45.100 0.278 0.000 0.760 83 G HN 0.459 nan 8.290 nan 0.000 0.557 84 L N 0.046 121.283 121.223 0.024 0.000 2.109 84 L HA -0.023 4.317 4.340 0.001 0.000 0.207 84 L C 2.641 179.450 176.870 -0.103 0.000 1.086 84 L CA 1.045 55.758 54.840 -0.212 0.000 0.760 84 L CB -0.337 41.338 42.059 -0.639 0.000 0.910 84 L HN 0.204 nan 8.230 nan 0.000 0.437 85 N N 0.032 118.805 118.700 0.122 0.000 2.244 85 N HA -0.126 4.615 4.740 0.001 0.000 0.183 85 N C 1.850 177.351 175.510 -0.014 0.000 1.016 85 N CA 1.023 54.150 53.050 0.128 0.000 0.866 85 N CB -0.069 38.471 38.487 0.089 0.000 0.980 85 N HN 0.245 nan 8.380 nan 0.000 0.430 86 I N 0.791 121.317 120.570 -0.074 0.000 2.179 86 I HA -0.247 3.923 4.170 0.001 0.000 0.242 86 I C 2.386 178.415 176.117 -0.147 0.000 1.088 86 I CA 0.895 62.136 61.300 -0.098 0.000 1.357 86 I CB -0.357 37.548 38.000 -0.159 0.000 1.051 86 I HN 0.184 nan 8.210 nan 0.000 0.409 87 A N 1.055 123.594 122.820 -0.468 0.000 1.902 87 A HA -0.187 4.134 4.320 0.001 0.000 0.217 87 A C 2.289 179.532 177.584 -0.568 0.000 1.181 87 A CA 1.545 52.907 52.037 -1.124 0.000 0.623 87 A CB -0.835 16.710 19.000 -2.425 0.000 0.818 87 A HN 0.376 nan 8.150 nan 0.000 0.443 88 I N -0.315 120.100 120.570 -0.258 0.000 2.179 88 I HA -0.289 3.882 4.170 0.001 0.000 0.242 88 I C 2.977 179.152 176.117 0.097 0.000 1.088 88 I CA 1.124 62.490 61.300 0.109 0.000 1.357 88 I CB -0.337 37.781 38.000 0.196 0.000 1.051 88 I HN 0.364 nan 8.210 nan 0.000 0.409 89 A N 0.630 123.495 122.820 0.075 0.000 1.933 89 A HA -0.135 4.185 4.320 0.001 0.000 0.218 89 A C 2.502 180.183 177.584 0.162 0.000 1.175 89 A CA 1.747 53.873 52.037 0.149 0.000 0.628 89 A CB -0.782 18.288 19.000 0.116 0.000 0.814 89 A HN 0.438 nan 8.150 nan 0.000 0.444 90 A N -0.528 122.366 122.820 0.123 0.000 2.015 90 A HA -0.115 4.206 4.320 0.001 0.000 0.219 90 A C 1.559 179.233 177.584 0.149 0.000 1.163 90 A CA 1.701 53.837 52.037 0.165 0.000 0.646 90 A CB -0.395 18.766 19.000 0.268 0.000 0.806 90 A HN 0.392 nan 8.150 nan 0.000 0.448 91 D N -1.514 118.969 120.400 0.139 0.000 2.349 91 D HA 0.055 4.696 4.640 0.001 0.000 0.224 91 D C 1.591 177.898 176.300 0.013 0.000 1.029 91 D CA 0.839 54.913 54.000 0.124 0.000 0.879 91 D CB 0.336 41.254 40.800 0.196 0.000 0.906 91 D HN 0.537 nan 8.370 nan 0.000 0.528 92 K N -1.189 119.170 120.400 -0.068 0.000 2.424 92 K HA 0.085 4.405 4.320 0.001 0.000 0.198 92 K C -0.152 176.072 176.600 -0.627 0.000 1.190 92 K CA 0.268 56.337 56.287 -0.364 0.000 0.935 92 K CB 0.611 32.838 32.500 -0.456 0.000 1.087 92 K HN -0.075 nan 8.250 nan 0.000 0.524 93 Y N 0.073 120.399 120.300 0.044 0.000 2.658 93 Y HA 0.128 4.678 4.550 0.000 0.000 0.273 93 Y C 1.105 177.021 175.900 0.027 0.000 0.992 93 Y CA -1.236 56.880 58.100 0.025 0.000 1.105 93 Y CB -0.423 38.044 38.460 0.011 0.000 1.188 93 Y HN 0.199 nan 8.280 nan 0.000 0.616 94 C N -1.040 118.332 119.300 0.120 0.000 2.403 94 C HA -0.208 4.252 4.460 0.001 0.000 0.277 94 C C 2.431 177.470 174.990 0.081 0.000 1.248 94 C CA 1.600 60.677 59.018 0.099 0.000 1.762 94 C CB -0.649 27.138 27.740 0.078 0.000 2.014 94 C HN 0.694 nan 8.230 nan 0.000 0.486 95 E N 2.033 122.282 120.200 0.081 0.000 2.338 95 E HA -0.158 4.193 4.350 0.001 0.000 0.197 95 E C 1.447 178.079 176.600 0.054 0.000 1.007 95 E CA 1.139 57.575 56.400 0.061 0.000 0.849 95 E CB -0.561 29.173 29.700 0.055 0.000 0.774 95 E HN 0.759 nan 8.360 nan 0.000 0.506 96 K N 0.508 120.951 120.400 0.071 0.000 2.374 96 K HA 0.308 4.629 4.320 0.001 0.000 0.196 96 K C 0.318 176.920 176.600 0.003 0.000 1.023 96 K CA -0.031 56.271 56.287 0.025 0.000 1.103 96 K CB 0.629 33.132 32.500 0.004 0.000 0.848 96 K HN 0.126 nan 8.250 nan 0.000 0.528 97 I N 0.991 121.575 120.570 0.023 0.000 2.328 97 I HA 0.140 4.310 4.170 0.001 0.000 0.287 97 I C 0.988 177.102 176.117 -0.005 0.000 1.012 97 I CA -0.401 60.900 61.300 0.002 0.000 1.195 97 I CB 1.721 39.736 38.000 0.025 0.000 1.350 97 I HN -0.011 nan 8.210 nan 0.000 0.464 98 A N 5.315 128.123 122.820 -0.021 0.000 1.929 98 A HA 0.511 4.832 4.320 0.001 0.000 0.216 98 A C 1.038 178.610 177.584 -0.020 0.000 1.176 98 A CA 1.311 53.348 52.037 0.001 0.000 0.628 98 A CB 0.050 19.051 19.000 0.002 0.000 0.816 98 A HN 0.827 nan 8.150 nan 0.000 0.444 99 A N -2.872 119.912 122.820 -0.060 0.000 2.567 99 A HA 0.653 4.973 4.320 0.001 0.000 0.291 99 A C -0.903 176.628 177.584 -0.088 0.000 1.048 99 A CA 0.017 51.977 52.037 -0.128 0.000 0.661 99 A CB -0.131 18.726 19.000 -0.238 0.000 1.288 99 A HN 1.641 nan 8.150 nan 0.000 0.424 100 A N 0.309 123.081 122.820 -0.079 0.000 2.343 100 A HA 0.702 5.023 4.320 0.001 0.000 0.308 100 A C -0.956 176.556 177.584 -0.120 0.000 1.092 100 A CA -0.466 51.491 52.037 -0.134 0.000 0.751 100 A CB 1.187 20.105 19.000 -0.137 0.000 1.203 100 A HN 1.609 nan 8.150 nan 0.000 0.452 101 V N 2.674 122.475 119.914 -0.190 0.000 2.398 101 V HA 0.461 4.582 4.120 0.001 0.000 0.286 101 V C -0.987 174.984 176.094 -0.205 0.000 1.026 101 V CA -0.253 62.020 62.300 -0.046 0.000 0.868 101 V CB 0.848 32.675 31.823 0.008 0.000 0.982 101 V HN 0.690 nan 8.190 nan 0.000 0.443 102 F N 3.656 123.634 119.950 0.048 0.000 2.415 102 F HA 0.417 4.945 4.527 0.001 0.000 0.348 102 F C 0.460 176.227 175.800 -0.055 0.000 1.119 102 F CA -0.430 57.571 58.000 0.003 0.000 1.069 102 F CB 0.846 39.832 39.000 -0.025 0.000 1.124 102 F HN 0.508 nan 8.300 nan 0.000 0.472 103 H N 5.468 124.544 119.070 0.010 0.000 2.691 103 H HA 0.216 4.773 4.556 0.001 0.000 0.281 103 H C -0.062 175.199 175.328 -0.112 0.000 1.121 103 H CA -0.403 55.618 56.048 -0.045 0.000 1.254 103 H CB 0.148 29.918 29.762 0.014 0.000 1.390 103 H HN 0.665 nan 8.280 nan 0.000 0.491 104 N N 2.494 121.113 118.700 -0.135 0.000 2.707 104 N HA -0.230 4.511 4.740 0.001 0.000 0.253 104 N C -0.546 175.007 175.510 0.072 0.000 0.998 104 N CA 1.212 54.247 53.050 -0.025 0.000 0.751 104 N CB -0.782 37.575 38.487 -0.218 0.000 0.920 104 N HN 0.594 nan 8.380 nan 0.000 0.539 105 S N -1.115 114.709 115.700 0.207 0.000 2.621 105 S HA 0.669 5.140 4.470 0.001 0.000 0.302 105 S C 0.497 175.497 174.600 0.667 0.000 1.093 105 S CA -0.519 57.949 58.200 0.446 0.000 1.017 105 S CB 1.800 65.234 63.200 0.390 0.000 1.077 105 S HN 0.262 nan 8.310 nan 0.000 0.517 106 V N 2.189 122.547 119.914 0.740 0.000 2.843 106 V HA 0.501 4.621 4.120 0.001 0.000 0.305 106 V C -0.199 176.156 176.094 0.436 0.000 1.065 106 V CA -0.383 62.267 62.300 0.583 0.000 1.116 106 V CB 0.418 32.530 31.823 0.480 0.000 0.968 106 V HN 0.725 nan 8.190 nan 0.000 0.487 107 L N 6.280 127.663 121.223 0.267 0.000 2.433 107 L HA 0.673 5.013 4.340 0.001 0.000 0.256 107 L C -2.474 174.465 176.870 0.116 0.000 1.063 107 L CA -1.788 53.102 54.840 0.084 0.000 0.922 107 L CB 0.926 42.954 42.059 -0.052 0.000 1.238 107 L HN 0.562 nan 8.230 nan 0.000 0.466 108 P HA 0.239 nan 4.420 nan 0.000 0.271 108 P C -1.258 176.052 177.300 0.016 0.000 1.233 108 P CA -0.021 63.124 63.100 0.076 0.000 0.789 108 P CB 0.622 32.245 31.700 -0.130 0.000 0.951 109 D N -1.832 118.513 120.400 -0.091 0.000 2.758 109 D HA 0.327 4.968 4.640 0.001 0.000 0.262 109 D C 0.357 176.578 176.300 -0.131 0.000 1.113 109 D CA -0.408 53.245 54.000 -0.577 0.000 1.114 109 D CB -0.289 40.111 40.800 -0.667 0.000 1.363 109 D HN 0.343 nan 8.370 nan 0.000 0.617 110 T N -4.173 110.270 114.554 -0.184 0.000 3.003 110 T HA 0.179 4.530 4.350 0.001 0.000 0.261 110 T C 0.769 175.510 174.700 0.069 0.000 1.003 110 T CA -0.174 61.969 62.100 0.073 0.000 0.917 110 T CB 0.159 69.111 68.868 0.140 0.000 1.084 110 T HN 0.245 nan 8.240 nan 0.000 0.522 111 E N 1.115 121.263 120.200 -0.086 0.000 2.250 111 E HA 0.140 4.491 4.350 0.001 0.000 0.192 111 E C -0.026 176.347 176.600 -0.378 0.000 0.986 111 E CA 0.710 56.987 56.400 -0.206 0.000 0.849 111 E CB 0.159 29.636 29.700 -0.372 0.000 0.797 111 E HN 0.717 nan 8.360 nan 0.000 0.482 112 H N -1.187 117.684 119.070 -0.332 0.000 2.737 112 H HA 0.269 4.826 4.556 0.001 0.000 0.358 112 H C 0.332 174.971 175.328 -1.148 0.000 1.187 112 H CA -1.030 54.660 56.048 -0.598 0.000 1.221 112 H CB 0.792 29.935 29.762 -1.031 0.000 1.799 112 H HN 0.060 nan 8.280 nan 0.000 0.568 113 C N 0.598 119.323 119.300 -0.958 0.000 2.741 113 C HA 0.081 4.542 4.460 0.001 0.000 0.403 113 C C -1.182 173.504 174.990 -0.506 0.000 1.282 113 C CA -1.018 57.372 59.018 -1.045 0.000 2.053 113 C CB 0.340 27.899 27.740 -0.301 0.000 2.731 113 C HN 0.663 nan 8.230 nan 0.000 0.680 114 P HA -0.102 nan 4.420 nan 0.000 0.221 114 P C 1.619 178.917 177.300 -0.003 0.000 1.145 114 P CA 2.295 65.253 63.100 -0.237 0.000 0.795 114 P CB -0.105 31.309 31.700 -0.476 0.000 0.775 115 S N -3.101 112.596 115.700 -0.004 0.000 2.593 115 S HA -0.069 4.402 4.470 0.001 0.000 0.217 115 S C 1.787 176.454 174.600 0.112 0.000 0.966 115 S CA -0.302 57.933 58.200 0.058 0.000 0.914 115 S CB -1.304 61.922 63.200 0.044 0.000 0.776 115 S HN 0.016 nan 8.310 nan 0.000 0.523 116 Y N 3.661 123.957 120.300 -0.008 0.000 2.030 116 Y HA -0.306 4.245 4.550 0.001 0.000 0.272 116 Y C 2.427 178.401 175.900 0.124 0.000 1.185 116 Y CA 2.346 60.464 58.100 0.030 0.000 1.120 116 Y CB -0.842 37.617 38.460 -0.001 0.000 0.955 116 Y HN 0.283 nan 8.280 nan 0.000 0.495 117 V N -2.869 117.144 119.914 0.164 0.000 2.809 117 V HA -0.114 4.007 4.120 0.001 0.000 0.256 117 V C 2.028 178.210 176.094 0.147 0.000 1.080 117 V CA 1.481 63.919 62.300 0.230 0.000 1.102 117 V CB -1.192 30.863 31.823 0.388 0.000 0.705 117 V HN 0.244 nan 8.190 nan 0.000 0.475 118 V N 1.210 121.174 119.914 0.085 0.000 2.453 118 V HA -0.144 3.977 4.120 0.001 0.000 0.247 118 V C 2.552 178.607 176.094 -0.066 0.000 1.048 118 V CA 2.278 64.594 62.300 0.027 0.000 1.049 118 V CB -0.761 31.108 31.823 0.075 0.000 0.672 118 V HN 0.524 nan 8.190 nan 0.000 0.457 119 D N 0.210 120.564 120.400 -0.077 0.000 2.117 119 D HA -0.187 4.453 4.640 0.001 0.000 0.197 119 D C 2.144 178.309 176.300 -0.224 0.000 0.987 119 D CA 1.328 55.256 54.000 -0.121 0.000 0.829 119 D CB -0.124 40.622 40.800 -0.089 0.000 0.961 119 D HN 0.302 nan 8.370 nan 0.000 0.460 120 K N 0.966 121.162 120.400 -0.341 0.000 2.057 120 K HA -0.102 4.219 4.320 0.001 0.000 0.206 120 K C 1.996 178.325 176.600 -0.453 0.000 1.050 120 K CA 0.460 56.431 56.287 -0.527 0.000 0.935 120 K CB -0.597 31.285 32.500 -1.030 0.000 0.715 120 K HN 0.048 nan 8.250 nan 0.000 0.439 121 L N 0.231 121.149 121.223 -0.509 0.000 2.042 121 L HA -0.114 4.227 4.340 0.001 0.000 0.210 121 L C 1.848 178.508 176.870 -0.350 0.000 1.076 121 L CA 1.825 56.149 54.840 -0.860 0.000 0.749 121 L CB -0.510 40.974 42.059 -0.959 0.000 0.893 121 L HN 0.229 nan 8.230 nan 0.000 0.432 122 M N -0.745 118.757 119.600 -0.164 0.000 2.279 122 M HA -0.159 4.322 4.480 0.001 0.000 0.264 122 M C 2.125 178.391 176.300 -0.057 0.000 1.062 122 M CA 1.335 56.627 55.300 -0.014 0.000 1.099 122 M CB -1.116 31.454 32.600 -0.050 0.000 1.394 122 M HN 0.419 nan 8.290 nan 0.000 0.426 123 E N -0.404 119.709 120.200 -0.145 0.000 2.072 123 E HA -0.091 4.260 4.350 0.001 0.000 0.190 123 E C 2.149 178.678 176.600 -0.119 0.000 0.982 123 E CA 0.940 57.256 56.400 -0.140 0.000 0.803 123 E CB 0.126 29.709 29.700 -0.195 0.000 0.755 123 E HN 0.246 nan 8.360 nan 0.000 0.453 124 V N 0.348 120.173 119.914 -0.147 0.000 2.453 124 V HA -0.131 3.990 4.120 0.001 0.000 0.247 124 V C 0.697 176.804 176.094 0.022 0.000 1.048 124 V CA 1.059 63.310 62.300 -0.081 0.000 1.049 124 V CB -0.058 31.703 31.823 -0.103 0.000 0.672 124 V HN 0.142 nan 8.190 nan 0.000 0.457 125 F N 2.488 122.356 119.950 -0.138 0.000 2.550 125 F HA 0.457 4.985 4.527 0.002 0.000 0.348 125 F C -1.635 174.228 175.800 0.104 0.000 1.219 125 F CA -2.274 55.684 58.000 -0.071 0.000 1.203 125 F CB 1.555 40.444 39.000 -0.184 0.000 1.436 125 F HN -0.005 nan 8.300 nan 0.000 0.541 126 P HA -0.053 nan 4.420 nan 0.000 0.226 126 P C -0.067 177.281 177.300 0.079 0.000 1.161 126 P CA 0.726 63.843 63.100 0.028 0.000 0.804 126 P CB 0.402 32.070 31.700 -0.053 0.000 0.829 127 D N -0.277 120.024 120.400 -0.166 0.000 2.396 127 D HA 0.078 4.718 4.640 0.001 0.000 0.225 127 D C -0.425 175.892 176.300 0.028 0.000 1.121 127 D CA -0.570 53.390 54.000 -0.066 0.000 0.853 127 D CB 0.065 40.758 40.800 -0.177 0.000 1.043 127 D HN -0.083 nan 8.370 nan 0.000 0.500 128 W N 4.688 126.001 121.300 0.023 0.000 3.391 128 W HA 0.200 4.860 4.660 0.001 0.000 0.372 128 W C 1.434 178.042 176.519 0.148 0.000 1.171 128 W CA -0.572 56.895 57.345 0.204 0.000 1.862 128 W CB -0.390 29.239 29.460 0.282 0.000 1.048 128 W HN 0.450 nan 8.180 nan 0.000 0.726 129 K N 0.273 120.822 120.400 0.248 0.000 1.692 129 K HA -0.319 4.002 4.320 0.001 0.000 0.132 129 K C 0.835 177.527 176.600 0.152 0.000 1.028 129 K CA 2.159 58.544 56.287 0.163 0.000 0.304 129 K CB -1.513 31.076 32.500 0.149 0.000 0.686 129 K HN 0.185 nan 8.250 nan 0.000 0.815 130 D N 1.672 122.149 120.400 0.129 0.000 2.319 130 D HA 0.020 4.661 4.640 0.001 0.000 0.230 130 D C -0.077 176.247 176.300 0.040 0.000 1.094 130 D CA 0.358 54.404 54.000 0.076 0.000 0.856 130 D CB -0.396 40.438 40.800 0.057 0.000 0.915 130 D HN 0.237 nan 8.370 nan 0.000 0.517 131 T N 1.204 115.806 114.554 0.079 0.000 2.928 131 T HA 0.268 4.619 4.350 0.001 0.000 0.305 131 T C 0.574 175.112 174.700 -0.269 0.000 1.035 131 T CA 0.134 62.207 62.100 -0.045 0.000 1.145 131 T CB 0.954 69.862 68.868 0.066 0.000 0.963 131 T HN 0.360 nan 8.240 nan 0.000 0.545 132 T N 0.961 115.318 114.554 -0.328 0.000 2.925 132 T HA 0.694 5.045 4.350 0.001 0.000 0.285 132 T C -1.097 173.331 174.700 -0.454 0.000 1.021 132 T CA -0.795 61.140 62.100 -0.274 0.000 1.042 132 T CB 0.798 69.612 68.868 -0.089 0.000 1.037 132 T HN 0.452 nan 8.240 nan 0.000 0.481 133 Y N 0.652 121.005 120.300 0.089 0.000 2.570 133 Y HA 0.745 5.296 4.550 0.001 0.000 0.345 133 Y C -0.386 175.626 175.900 0.185 0.000 1.014 133 Y CA -1.448 56.683 58.100 0.052 0.000 1.063 133 Y CB 1.978 40.391 38.460 -0.077 0.000 1.272 133 Y HN 0.926 nan 8.280 nan 0.000 0.477 134 F N -1.848 118.191 119.950 0.148 0.000 2.711 134 F HA 0.861 5.389 4.527 0.001 0.000 0.313 134 F C -1.054 174.802 175.800 0.093 0.000 1.141 134 F CA -1.233 56.823 58.000 0.094 0.000 0.941 134 F CB 1.341 40.384 39.000 0.072 0.000 1.349 134 F HN 0.402 nan 8.300 nan 0.000 0.464 135 T N -0.452 114.225 114.554 0.204 0.000 2.893 135 T HA 0.800 5.151 4.350 0.001 0.000 0.291 135 T C -1.466 173.396 174.700 0.270 0.000 1.028 135 T CA -0.645 61.487 62.100 0.053 0.000 0.995 135 T CB 1.918 70.781 68.868 -0.008 0.000 1.051 135 T HN 1.334 nan 8.240 nan 0.000 0.470 136 Y N -1.436 118.899 120.300 0.058 0.000 2.625 136 Y HA 0.791 5.341 4.550 0.001 0.000 0.338 136 Y C -0.953 174.983 175.900 0.059 0.000 1.123 136 Y CA -1.242 56.919 58.100 0.101 0.000 1.046 136 Y CB 1.066 39.627 38.460 0.167 0.000 1.299 136 Y HN 0.669 nan 8.280 nan 0.000 0.464 137 T N 2.636 117.306 114.554 0.193 0.000 2.797 137 T HA 0.593 4.944 4.350 0.001 0.000 0.279 137 T C -1.235 173.575 174.700 0.183 0.000 0.991 137 T CA -0.706 61.443 62.100 0.080 0.000 0.979 137 T CB 1.199 70.109 68.868 0.069 0.000 0.943 137 T HN 0.600 nan 8.240 nan 0.000 0.444 138 K N 2.297 122.768 120.400 0.118 0.000 2.553 138 K HA 0.393 4.714 4.320 0.001 0.000 0.250 138 K C -1.030 175.631 176.600 0.102 0.000 0.953 138 K CA -0.460 55.928 56.287 0.169 0.000 0.800 138 K CB 0.784 33.462 32.500 0.296 0.000 1.243 138 K HN 0.493 nan 8.250 nan 0.000 0.435 139 D N 3.647 124.100 120.400 0.089 0.000 2.708 139 D HA -0.184 4.456 4.640 0.001 0.000 0.236 139 D C 0.598 176.926 176.300 0.046 0.000 1.146 139 D CA 1.951 55.989 54.000 0.063 0.000 0.662 139 D CB -1.177 39.661 40.800 0.063 0.000 1.059 139 D HN 1.077 nan 8.370 nan 0.000 0.428 140 G N -1.079 107.746 108.800 0.042 0.000 2.168 140 G HA2 -0.358 3.603 3.960 0.001 0.000 0.263 140 G HA3 -0.358 3.603 3.960 0.001 0.000 0.263 140 G C 0.243 175.151 174.900 0.014 0.000 0.977 140 G CA 0.827 45.943 45.100 0.027 0.000 0.659 140 G HN 0.375 nan 8.290 nan 0.000 0.533 141 K N 0.474 120.880 120.400 0.010 0.000 2.259 141 K HA 0.470 4.791 4.320 0.001 0.000 0.252 141 K C -0.215 176.347 176.600 -0.063 0.000 0.936 141 K CA -0.799 55.478 56.287 -0.016 0.000 0.810 141 K CB 1.999 34.498 32.500 -0.001 0.000 1.143 141 K HN 0.406 nan 8.250 nan 0.000 0.427 142 E N 3.541 123.691 120.200 -0.084 0.000 2.194 142 E HA 0.234 4.585 4.350 0.001 0.000 0.284 142 E C -0.718 175.745 176.600 -0.228 0.000 1.035 142 E CA -0.290 56.025 56.400 -0.142 0.000 0.836 142 E CB 0.529 30.169 29.700 -0.099 0.000 1.070 142 E HN 0.405 nan 8.360 nan 0.000 0.401 143 I N 3.422 123.730 120.570 -0.437 0.000 2.493 143 I HA 0.185 4.356 4.170 0.001 0.000 0.298 143 I C -0.062 175.712 176.117 -0.572 0.000 0.998 143 I CA -0.766 60.203 61.300 -0.551 0.000 1.137 143 I CB 2.195 39.689 38.000 -0.843 0.000 1.310 143 I HN 0.421 nan 8.210 nan 0.000 0.445 144 T N 4.532 118.825 114.554 -0.435 0.000 2.728 144 T HA 0.407 4.758 4.350 0.001 0.000 0.296 144 T C 0.328 174.727 174.700 -0.502 0.000 0.940 144 T CA -0.481 61.376 62.100 -0.406 0.000 1.013 144 T CB 1.020 69.701 68.868 -0.312 0.000 0.912 144 T HN 0.797 nan 8.240 nan 0.000 0.484 145 G N 2.503 110.819 108.800 -0.806 0.000 2.462 145 G HA2 0.793 4.754 3.960 0.001 0.000 0.319 145 G HA3 0.793 4.754 3.960 0.001 0.000 0.319 145 G C -0.849 173.602 174.900 -0.748 0.000 1.171 145 G CA -0.854 43.603 45.100 -1.071 0.000 0.920 145 G HN 0.867 nan 8.290 nan 0.000 0.499 146 L N -2.021 119.059 121.223 -0.238 0.000 2.540 146 L HA 0.858 5.199 4.340 0.001 0.000 0.256 146 L C -1.268 175.671 176.870 0.116 0.000 1.001 146 L CA -1.232 53.576 54.840 -0.054 0.000 0.843 146 L CB 2.558 44.541 42.059 -0.128 0.000 1.436 146 L HN 0.498 nan 8.230 nan 0.000 0.410 147 K N 2.783 123.206 120.400 0.038 0.000 2.535 147 K HA 0.544 4.865 4.320 0.001 0.000 0.253 147 K C -1.105 175.518 176.600 0.037 0.000 0.953 147 K CA -0.678 55.650 56.287 0.067 0.000 0.863 147 K CB 1.573 34.091 32.500 0.029 0.000 1.111 147 K HN 0.751 nan 8.250 nan 0.000 0.431 148 L N 3.221 124.530 121.223 0.143 0.000 2.601 148 L HA 0.047 4.388 4.340 0.001 0.000 0.277 148 L C 1.154 178.132 176.870 0.180 0.000 1.219 148 L CA 0.046 55.016 54.840 0.216 0.000 0.915 148 L CB 0.118 42.355 42.059 0.296 0.000 1.160 148 L HN 0.755 nan 8.230 nan 0.000 0.494 149 G N 2.070 110.971 108.800 0.168 0.000 2.491 149 G HA2 0.124 4.085 3.960 0.001 0.000 0.242 149 G HA3 0.124 4.085 3.960 0.001 0.000 0.242 149 G C 0.584 175.678 174.900 0.323 0.000 1.266 149 G CA -0.516 44.663 45.100 0.131 0.000 0.844 149 G HN 0.499 nan 8.290 nan 0.000 0.571 150 F N 0.904 120.910 119.950 0.094 0.000 2.234 150 F HA -0.036 4.492 4.527 0.001 0.000 0.299 150 F C 2.940 178.863 175.800 0.205 0.000 1.087 150 F CA 1.330 59.414 58.000 0.140 0.000 1.340 150 F CB -0.999 38.057 39.000 0.094 0.000 1.031 150 F HN 0.380 nan 8.300 nan 0.000 0.500 151 T N 0.607 115.356 114.554 0.326 0.000 2.857 151 T HA -0.128 4.222 4.350 0.001 0.000 0.266 151 T C 2.126 176.938 174.700 0.185 0.000 1.048 151 T CA 0.846 63.071 62.100 0.207 0.000 1.139 151 T CB -0.532 68.423 68.868 0.145 0.000 0.874 151 T HN 0.127 nan 8.240 nan 0.000 0.455 152 L N 1.067 122.417 121.223 0.212 0.000 2.046 152 L HA 0.035 4.376 4.340 0.001 0.000 0.208 152 L C 2.106 179.103 176.870 0.211 0.000 1.077 152 L CA 1.574 56.533 54.840 0.197 0.000 0.747 152 L CB -0.655 41.533 42.059 0.214 0.000 0.896 152 L HN 0.231 nan 8.230 nan 0.000 0.432 153 L N -0.836 120.567 121.223 0.301 0.000 2.017 153 L HA -0.226 4.115 4.340 0.001 0.000 0.208 153 L C 2.792 179.870 176.870 0.347 0.000 1.073 153 L CA 1.586 56.667 54.840 0.401 0.000 0.745 153 L CB -0.558 41.745 42.059 0.407 0.000 0.894 153 L HN 0.280 nan 8.230 nan 0.000 0.432 154 R N 0.563 121.160 120.500 0.160 0.000 2.066 154 R HA -0.151 4.190 4.340 0.001 0.000 0.232 154 R C 2.033 178.279 176.300 -0.090 0.000 1.131 154 R CA 1.695 57.636 56.100 -0.265 0.000 0.955 154 R CB -0.172 29.847 30.300 -0.468 0.000 0.851 154 R HN 0.431 nan 8.270 nan 0.000 0.432 155 E N -1.285 118.920 120.200 0.008 0.000 2.190 155 E HA 0.019 4.370 4.350 0.001 0.000 0.191 155 E C 1.131 177.757 176.600 0.044 0.000 0.978 155 E CA 1.099 57.513 56.400 0.023 0.000 0.839 155 E CB 0.157 29.883 29.700 0.043 0.000 0.787 155 E HN 0.433 nan 8.360 nan 0.000 0.473 156 N N -0.470 118.264 118.700 0.056 0.000 2.460 156 N HA 0.057 4.798 4.740 0.001 0.000 0.193 156 N C 1.164 176.634 175.510 -0.068 0.000 1.080 156 N CA 0.205 53.249 53.050 -0.011 0.000 0.869 156 N CB 0.395 38.855 38.487 -0.045 0.000 1.201 156 N HN -0.058 nan 8.380 nan 0.000 0.457 157 L N -0.888 120.353 121.223 0.029 0.000 2.269 157 L HA 0.180 4.521 4.340 0.001 0.000 0.200 157 L C 0.178 177.025 176.870 -0.038 0.000 1.069 157 L CA 1.108 55.957 54.840 0.014 0.000 0.804 157 L CB -0.313 41.849 42.059 0.171 0.000 0.987 157 L HN 0.144 nan 8.230 nan 0.000 0.468 158 Y N -0.471 119.881 120.300 0.086 0.000 2.801 158 Y HA 0.180 4.731 4.550 0.001 0.000 0.318 158 Y C 1.875 177.778 175.900 0.005 0.000 1.073 158 Y CA -0.475 57.673 58.100 0.079 0.000 1.360 158 Y CB -1.016 37.543 38.460 0.164 0.000 1.220 158 Y HN 0.032 nan 8.280 nan 0.000 0.536 159 T N -0.003 114.602 114.554 0.085 0.000 2.649 159 T HA -0.247 4.104 4.350 0.001 0.000 0.268 159 T C 1.517 176.229 174.700 0.020 0.000 1.036 159 T CA 1.734 63.853 62.100 0.031 0.000 1.157 159 T CB -0.149 68.729 68.868 0.016 0.000 0.861 159 T HN 0.413 nan 8.240 nan 0.000 0.445 160 L N 0.032 121.271 121.223 0.028 0.000 2.808 160 L HA 0.268 4.609 4.340 0.001 0.000 0.246 160 L C 0.341 177.238 176.870 0.045 0.000 1.153 160 L CA -0.580 54.273 54.840 0.022 0.000 0.956 160 L CB 0.190 42.252 42.059 0.006 0.000 1.270 160 L HN 0.254 nan 8.230 nan 0.000 0.528 161 C N 1.174 120.531 119.300 0.095 0.000 2.652 161 C HA 0.451 4.912 4.460 0.001 0.000 0.412 161 C C 1.567 176.627 174.990 0.117 0.000 1.294 161 C CA -0.905 58.199 59.018 0.143 0.000 2.127 161 C CB 0.319 28.242 27.740 0.305 0.000 2.691 161 C HN 0.505 nan 8.230 nan 0.000 0.615 162 G N 2.661 111.525 108.800 0.108 0.000 2.667 162 G HA2 0.321 4.282 3.960 0.001 0.000 0.250 162 G HA3 0.321 4.282 3.960 0.001 0.000 0.250 162 G C -0.881 174.081 174.900 0.104 0.000 1.212 162 G CA -0.484 44.665 45.100 0.081 0.000 0.874 162 G HN 0.604 nan 8.290 nan 0.000 0.561 163 P HA -0.090 nan 4.420 nan 0.000 0.220 163 P C 1.017 178.363 177.300 0.077 0.000 1.148 163 P CA 1.222 64.384 63.100 0.104 0.000 0.803 163 P CB 0.354 32.091 31.700 0.061 0.000 0.782 164 E N -0.363 119.867 120.200 0.051 0.000 2.152 164 E HA -0.119 4.232 4.350 0.001 0.000 0.192 164 E C 2.047 178.656 176.600 0.015 0.000 0.983 164 E CA 0.653 57.062 56.400 0.014 0.000 0.818 164 E CB -0.094 29.621 29.700 0.025 0.000 0.758 164 E HN 0.256 nan 8.360 nan 0.000 0.467 165 E N 0.025 120.281 120.200 0.093 0.000 2.086 165 E HA -0.131 4.220 4.350 0.001 0.000 0.190 165 E C 1.804 178.433 176.600 0.049 0.000 0.975 165 E CA 0.589 57.081 56.400 0.154 0.000 0.813 165 E CB -0.293 29.574 29.700 0.279 0.000 0.768 165 E HN 0.304 nan 8.360 nan 0.000 0.457 166 Y N 2.362 122.600 120.300 -0.103 0.000 2.224 166 Y HA -0.222 4.329 4.550 0.001 0.000 0.289 166 Y C 2.252 177.931 175.900 -0.367 0.000 1.146 166 Y CA 1.933 59.848 58.100 -0.308 0.000 1.182 166 Y CB -0.103 38.248 38.460 -0.182 0.000 0.983 166 Y HN -0.022 nan 8.280 nan 0.000 0.524 167 E N 0.345 120.314 120.200 -0.386 0.000 2.077 167 E HA -0.188 4.163 4.350 0.001 0.000 0.193 167 E C 2.169 178.454 176.600 -0.526 0.000 0.989 167 E CA 1.763 57.866 56.400 -0.494 0.000 0.800 167 E CB -0.612 28.925 29.700 -0.271 0.000 0.746 167 E HN 0.600 nan 8.360 nan 0.000 0.452 168 L N -0.243 120.728 121.223 -0.420 0.000 2.079 168 L HA -0.218 4.123 4.340 0.001 0.000 0.210 168 L C 2.453 178.878 176.870 -0.741 0.000 1.081 168 L CA 1.235 55.761 54.840 -0.523 0.000 0.752 168 L CB -0.548 41.275 42.059 -0.392 0.000 0.896 168 L HN 0.229 nan 8.230 nan 0.000 0.433 169 A N -0.130 122.308 122.820 -0.637 0.000 1.902 169 A HA -0.204 4.117 4.320 0.001 0.000 0.217 169 A C 2.320 179.533 177.584 -0.618 0.000 1.181 169 A CA 1.548 53.241 52.037 -0.573 0.000 0.623 169 A CB -0.310 18.227 19.000 -0.771 0.000 0.818 169 A HN 0.309 nan 8.150 nan 0.000 0.443 170 K N -0.966 118.917 120.400 -0.863 0.000 2.097 170 K HA -0.046 4.275 4.320 0.001 0.000 0.205 170 K C 2.012 178.289 176.600 -0.539 0.000 1.050 170 K CA 1.591 57.276 56.287 -1.003 0.000 0.938 170 K CB -0.260 31.362 32.500 -1.463 0.000 0.718 170 K HN 0.538 nan 8.250 nan 0.000 0.442 171 M N 0.189 119.480 119.600 -0.514 0.000 2.236 171 M HA -0.059 4.422 4.480 0.001 0.000 0.266 171 M C 1.861 177.937 176.300 -0.374 0.000 1.070 171 M CA 1.358 56.432 55.300 -0.377 0.000 1.137 171 M CB 0.051 32.421 32.600 -0.384 0.000 1.378 171 M HN 0.051 nan 8.290 nan 0.000 0.426 172 L N -0.708 120.176 121.223 -0.565 0.000 2.463 172 L HA 0.111 4.452 4.340 0.001 0.000 0.219 172 L C 0.977 177.685 176.870 -0.269 0.000 1.088 172 L CA -0.168 54.315 54.840 -0.597 0.000 0.849 172 L CB -0.447 40.803 42.059 -1.350 0.000 1.012 172 L HN 0.252 nan 8.230 nan 0.000 0.468 173 T N -0.130 114.318 114.554 -0.176 0.000 2.928 173 T HA 0.296 4.647 4.350 0.001 0.000 0.305 173 T C 0.186 174.906 174.700 0.033 0.000 1.035 173 T CA -0.307 61.795 62.100 0.004 0.000 1.145 173 T CB 1.104 69.956 68.868 -0.026 0.000 0.963 173 T HN 0.172 nan 8.240 nan 0.000 0.545 174 R N 1.177 121.725 120.500 0.079 0.000 2.939 174 R HA 0.485 4.826 4.340 0.001 0.000 0.254 174 R C -0.099 176.262 176.300 0.101 0.000 1.123 174 R CA -1.194 54.949 56.100 0.072 0.000 1.020 174 R CB 1.535 31.881 30.300 0.077 0.000 1.206 174 R HN 0.587 nan 8.270 nan 0.000 0.491 175 K N 0.278 120.732 120.400 0.091 0.000 2.436 175 K HA 0.250 4.571 4.320 0.001 0.000 0.275 175 K C 0.128 176.824 176.600 0.161 0.000 0.999 175 K CA 0.171 56.558 56.287 0.165 0.000 0.980 175 K CB 0.857 33.458 32.500 0.168 0.000 0.919 175 K HN 0.740 nan 8.250 nan 0.000 0.484 176 G N -0.117 108.768 108.800 0.142 0.000 2.782 176 G HA2 0.505 4.466 3.960 0.001 0.000 0.304 176 G HA3 0.505 4.466 3.960 0.001 0.000 0.304 176 G C -1.473 173.344 174.900 -0.138 0.000 1.315 176 G CA -0.406 44.704 45.100 0.017 0.000 0.791 176 G HN 0.472 nan 8.290 nan 0.000 0.519 177 S N -1.882 113.606 115.700 -0.354 0.000 2.547 177 S HA 0.436 4.907 4.470 0.001 0.000 0.270 177 S C 0.112 174.401 174.600 -0.520 0.000 1.150 177 S CA -0.611 57.233 58.200 -0.593 0.000 0.850 177 S CB 1.387 63.916 63.200 -1.119 0.000 1.118 177 S HN 0.513 nan 8.310 nan 0.000 0.461 178 L N 2.528 123.599 121.223 -0.254 0.000 2.477 178 L HA 0.382 4.723 4.340 0.001 0.000 0.220 178 L C 0.041 177.122 176.870 0.353 0.000 1.106 178 L CA 0.221 55.157 54.840 0.159 0.000 0.851 178 L CB -0.361 41.783 42.059 0.142 0.000 0.994 178 L HN 0.872 nan 8.230 nan 0.000 0.462 179 F N 0.127 120.140 119.950 0.106 0.000 3.090 179 F HA -0.372 4.156 4.527 0.002 0.000 0.282 179 F C 1.841 177.716 175.800 0.125 0.000 0.923 179 F CA 0.965 59.031 58.000 0.110 0.000 0.977 179 F CB -2.053 37.072 39.000 0.208 0.000 0.954 179 F HN 0.242 nan 8.300 nan 0.000 0.695 180 Q N 1.746 121.644 119.800 0.163 0.000 2.077 180 Q HA -0.291 4.050 4.340 0.001 0.000 0.206 180 Q C 2.322 178.368 176.000 0.076 0.000 0.989 180 Q CA 2.225 58.091 55.803 0.105 0.000 0.853 180 Q CB -0.113 28.633 28.738 0.014 0.000 0.907 180 Q HN 0.709 nan 8.270 nan 0.000 0.418 181 N N 0.177 118.901 118.700 0.041 0.000 2.381 181 N HA -0.144 4.597 4.740 0.001 0.000 0.182 181 N C 1.543 177.088 175.510 0.057 0.000 1.025 181 N CA 1.063 54.128 53.050 0.025 0.000 0.888 181 N CB -0.222 38.256 38.487 -0.015 0.000 0.965 181 N HN 0.319 nan 8.380 nan 0.000 0.438 182 I N 1.106 121.744 120.570 0.113 0.000 2.333 182 I HA -0.020 4.151 4.170 0.001 0.000 0.246 182 I C 2.425 178.602 176.117 0.101 0.000 1.106 182 I CA 0.347 61.719 61.300 0.120 0.000 1.411 182 I CB -1.004 37.109 38.000 0.188 0.000 1.082 182 I HN 0.060 nan 8.210 nan 0.000 0.420 183 L N 1.028 122.331 121.223 0.133 0.000 2.083 183 L HA -0.170 4.171 4.340 0.001 0.000 0.209 183 L C 2.788 179.665 176.870 0.012 0.000 1.083 183 L CA 1.300 56.181 54.840 0.070 0.000 0.752 183 L CB -0.631 41.481 42.059 0.089 0.000 0.899 183 L HN 0.187 nan 8.230 nan 0.000 0.433 184 A N -0.138 122.703 122.820 0.034 0.000 1.978 184 A HA -0.204 4.117 4.320 0.001 0.000 0.220 184 A C 2.158 179.763 177.584 0.036 0.000 1.170 184 A CA 1.610 53.662 52.037 0.026 0.000 0.636 184 A CB -0.242 18.778 19.000 0.033 0.000 0.810 184 A HN 0.374 nan 8.150 nan 0.000 0.448 185 K N -1.130 119.291 120.400 0.036 0.000 2.358 185 K HA 0.110 4.431 4.320 0.001 0.000 0.197 185 K C 0.773 177.394 176.600 0.035 0.000 1.025 185 K CA -0.345 55.967 56.287 0.043 0.000 1.104 185 K CB 0.357 32.877 32.500 0.034 0.000 0.855 185 K HN 0.384 nan 8.250 nan 0.000 0.531 186 R N 2.443 122.948 120.500 0.009 0.000 2.539 186 R HA 0.127 4.468 4.340 0.001 0.000 0.275 186 R C -2.527 173.766 176.300 -0.011 0.000 1.077 186 R CA -1.569 54.515 56.100 -0.026 0.000 1.097 186 R CB 0.338 30.586 30.300 -0.086 0.000 1.018 186 R HN -0.205 nan 8.270 nan 0.000 0.483 187 P HA -0.047 nan 4.420 nan 0.000 0.267 187 P C -0.705 176.617 177.300 0.038 0.000 1.200 187 P CA 0.165 63.290 63.100 0.041 0.000 0.772 187 P CB 0.240 31.937 31.700 -0.005 0.000 0.855 188 F N 1.246 121.073 119.950 -0.205 0.000 2.545 188 F HA 0.127 4.654 4.527 0.001 0.000 0.348 188 F C 1.013 176.675 175.800 -0.230 0.000 1.163 188 F CA 0.063 57.916 58.000 -0.244 0.000 1.331 188 F CB -0.598 38.334 39.000 -0.112 0.000 1.138 188 F HN 0.180 nan 8.300 nan 0.000 0.602 189 F N 0.332 120.366 119.950 0.141 0.000 2.518 189 F HA 0.210 4.738 4.527 0.001 0.000 0.359 189 F C 1.027 176.936 175.800 0.182 0.000 1.118 189 F CA -0.729 57.339 58.000 0.112 0.000 1.287 189 F CB 0.082 39.101 39.000 0.031 0.000 1.132 189 F HN 0.400 nan 8.300 nan 0.000 0.587 190 T N -0.493 114.276 114.554 0.358 0.000 2.904 190 T HA 0.282 4.633 4.350 0.001 0.000 0.290 190 T C 0.867 175.707 174.700 0.232 0.000 1.018 190 T CA -0.808 61.435 62.100 0.238 0.000 1.075 190 T CB 1.138 70.104 68.868 0.162 0.000 0.986 190 T HN 0.656 nan 8.240 nan 0.000 0.523 191 K N 0.813 121.306 120.400 0.155 0.000 2.167 191 K HA -0.031 4.289 4.320 0.001 0.000 0.203 191 K C 2.069 178.723 176.600 0.090 0.000 1.052 191 K CA 1.145 57.503 56.287 0.119 0.000 0.956 191 K CB 0.027 32.578 32.500 0.084 0.000 0.735 191 K HN 0.681 nan 8.250 nan 0.000 0.451 192 E N 0.186 120.436 120.200 0.084 0.000 2.107 192 E HA -0.077 4.274 4.350 0.001 0.000 0.191 192 E C 1.770 178.414 176.600 0.074 0.000 0.982 192 E CA 1.178 57.616 56.400 0.063 0.000 0.809 192 E CB -0.148 29.581 29.700 0.050 0.000 0.756 192 E HN 0.372 nan 8.360 nan 0.000 0.459 193 G N -0.048 108.819 108.800 0.112 0.000 2.549 193 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 193 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 193 G C 1.199 176.200 174.900 0.168 0.000 1.677 193 G CA 0.260 45.437 45.100 0.129 0.000 0.929 193 G HN 0.227 nan 8.290 nan 0.000 0.549 194 Y N 2.140 122.498 120.300 0.097 0.000 2.151 194 Y HA -0.125 4.426 4.550 0.001 0.000 0.284 194 Y C 2.709 178.689 175.900 0.134 0.000 1.166 194 Y CA 1.895 60.051 58.100 0.093 0.000 1.163 194 Y CB -0.692 37.805 38.460 0.061 0.000 0.974 194 Y HN 0.159 nan 8.280 nan 0.000 0.511 195 G N -1.096 107.712 108.800 0.013 0.000 2.450 195 G HA2 -0.305 3.656 3.960 0.001 0.000 0.220 195 G HA3 -0.305 3.656 3.960 0.001 0.000 0.220 195 G C 1.806 176.665 174.900 -0.068 0.000 1.130 195 G CA 1.386 46.462 45.100 -0.041 0.000 0.760 195 G HN 0.564 nan 8.290 nan 0.000 0.557 196 S N 0.311 115.996 115.700 -0.026 0.000 2.461 196 S HA 0.125 4.596 4.470 0.001 0.000 0.228 196 S C 1.391 175.964 174.600 -0.045 0.000 1.005 196 S CA 0.145 58.331 58.200 -0.024 0.000 0.942 196 S CB -0.474 62.733 63.200 0.011 0.000 0.776 196 S HN 0.620 nan 8.310 nan 0.000 0.514 197 I N -0.378 120.159 120.570 -0.056 0.000 2.696 197 I HA 0.377 4.547 4.170 0.001 0.000 0.284 197 I C -0.140 175.916 176.117 -0.102 0.000 1.129 197 I CA -0.850 60.419 61.300 -0.052 0.000 1.410 197 I CB 0.532 38.533 38.000 0.000 0.000 1.399 197 I HN -0.195 nan 8.210 nan 0.000 0.579 198 K N 5.296 125.615 120.400 -0.135 0.000 2.368 198 K HA 0.290 4.610 4.320 0.001 0.000 0.282 198 K C -0.720 175.774 176.600 -0.176 0.000 1.035 198 K CA 0.010 56.151 56.287 -0.243 0.000 0.973 198 K CB 0.728 32.902 32.500 -0.542 0.000 0.957 198 K HN 0.621 nan 8.250 nan 0.000 0.474 199 K N 3.151 123.488 120.400 -0.105 0.000 2.413 199 K HA 0.410 4.731 4.320 0.001 0.000 0.257 199 K C -0.586 176.094 176.600 0.134 0.000 0.946 199 K CA -0.743 55.617 56.287 0.123 0.000 0.823 199 K CB 1.216 33.776 32.500 0.100 0.000 1.109 199 K HN 0.257 nan 8.250 nan 0.000 0.427 200 I N 2.876 123.612 120.570 0.276 0.000 2.362 200 I HA 0.195 4.366 4.170 0.001 0.000 0.289 200 I C -0.857 175.537 176.117 0.461 0.000 0.994 200 I CA -0.626 60.867 61.300 0.322 0.000 1.158 200 I CB 0.661 38.849 38.000 0.314 0.000 1.315 200 I HN 0.478 nan 8.210 nan 0.000 0.451 201 Y N 6.738 127.202 120.300 0.273 0.000 2.353 201 Y HA 0.657 5.208 4.550 0.001 0.000 0.340 201 Y C -0.641 175.470 175.900 0.352 0.000 0.972 201 Y CA -0.577 57.681 58.100 0.262 0.000 1.157 201 Y CB 0.999 39.489 38.460 0.050 0.000 1.157 201 Y HN 0.318 nan 8.280 nan 0.000 0.495 202 V N 7.364 127.355 119.914 0.129 0.000 2.459 202 V HA 0.473 4.593 4.120 0.001 0.000 0.295 202 V C -0.725 175.464 176.094 0.158 0.000 1.029 202 V CA -0.710 61.717 62.300 0.213 0.000 0.874 202 V CB 1.031 32.901 31.823 0.078 0.000 0.985 202 V HN 0.840 nan 8.190 nan 0.000 0.438 203 W N 2.637 123.927 121.300 -0.017 0.000 2.937 203 W HA 0.694 5.355 4.660 0.001 0.000 0.360 203 W C -1.550 174.980 176.519 0.019 0.000 1.215 203 W CA -0.880 56.454 57.345 -0.018 0.000 1.183 203 W CB 1.329 30.889 29.460 0.167 0.000 1.458 203 W HN 0.603 nan 8.180 nan 0.000 0.574 204 T N 0.718 115.169 114.554 -0.171 0.000 2.893 204 T HA 0.288 4.639 4.350 0.001 0.000 0.293 204 T C 0.106 174.609 174.700 -0.327 0.000 1.027 204 T CA -0.021 61.821 62.100 -0.430 0.000 0.988 204 T CB 1.151 69.892 68.868 -0.212 0.000 1.043 204 T HN 0.412 nan 8.240 nan 0.000 0.461 205 D N 2.690 122.776 120.400 -0.524 0.000 2.336 205 D HA 0.020 4.661 4.640 0.001 0.000 0.229 205 D C 1.021 177.333 176.300 0.021 0.000 1.061 205 D CA 0.478 54.396 54.000 -0.137 0.000 0.875 205 D CB 0.146 40.856 40.800 -0.150 0.000 0.904 205 D HN 0.597 nan 8.370 nan 0.000 0.525 206 Q N -0.115 119.672 119.800 -0.021 0.000 2.198 206 Q HA 0.043 4.384 4.340 0.001 0.000 0.209 206 Q C -0.235 175.792 176.000 0.045 0.000 0.848 206 Q CA -0.324 55.486 55.803 0.011 0.000 0.974 206 Q CB 0.552 29.274 28.738 -0.026 0.000 1.115 206 Q HN 0.248 nan 8.270 nan 0.000 0.494 207 D N 1.478 121.938 120.400 0.100 0.000 2.371 207 D HA -0.048 4.593 4.640 0.001 0.000 0.256 207 D C 0.470 176.826 176.300 0.094 0.000 1.193 207 D CA 0.416 54.492 54.000 0.126 0.000 0.881 207 D CB 0.969 41.923 40.800 0.258 0.000 1.143 207 D HN 0.065 nan 8.370 nan 0.000 0.473 208 E N 3.418 123.629 120.200 0.018 0.000 2.489 208 E HA 0.022 4.373 4.350 0.001 0.000 0.193 208 E C 1.044 177.556 176.600 -0.147 0.000 1.057 208 E CA 0.022 56.418 56.400 -0.006 0.000 0.866 208 E CB 0.885 30.590 29.700 0.007 0.000 0.916 208 E HN 0.627 nan 8.360 nan 0.000 0.500 209 I N -1.710 118.672 120.570 -0.313 0.000 4.046 209 I HA 0.063 4.234 4.170 0.001 0.000 0.285 209 I C -0.265 175.657 176.117 -0.325 0.000 1.183 209 I CA 0.061 60.885 61.300 -0.793 0.000 1.337 209 I CB 0.705 38.086 38.000 -1.032 0.000 1.478 209 I HN -0.234 nan 8.210 nan 0.000 0.452 210 F N 4.356 124.123 119.950 -0.305 0.000 2.541 210 F HA 0.390 4.918 4.527 0.001 0.000 0.351 210 F C 0.187 176.110 175.800 0.205 0.000 1.209 210 F CA -1.020 57.015 58.000 0.059 0.000 1.277 210 F CB -0.436 38.738 39.000 0.290 0.000 1.632 210 F HN -0.076 nan 8.300 nan 0.000 0.619 211 L N 3.890 125.279 121.223 0.276 0.000 2.482 211 L HA 0.016 4.357 4.340 0.001 0.000 0.273 211 L C -0.955 176.115 176.870 0.333 0.000 1.228 211 L CA -1.399 53.604 54.840 0.273 0.000 0.827 211 L CB 0.080 42.264 42.059 0.208 0.000 1.099 211 L HN 0.207 nan 8.230 nan 0.000 0.494 212 P HA -0.230 nan 4.420 nan 0.000 0.216 212 P C 1.366 178.780 177.300 0.190 0.000 1.154 212 P CA 1.257 64.573 63.100 0.360 0.000 0.865 212 P CB 0.151 32.061 31.700 0.350 0.000 0.789 213 E N -1.690 118.616 120.200 0.177 0.000 2.097 213 E HA -0.236 4.115 4.350 0.001 0.000 0.196 213 E C 1.816 178.511 176.600 0.158 0.000 1.000 213 E CA 1.041 57.522 56.400 0.135 0.000 0.804 213 E CB -0.474 29.290 29.700 0.107 0.000 0.740 213 E HN 0.133 nan 8.360 nan 0.000 0.454 214 F N 1.575 121.537 119.950 0.021 0.000 2.098 214 F HA -0.119 4.408 4.527 0.001 0.000 0.294 214 F C 2.291 178.141 175.800 0.084 0.000 1.107 214 F CA 1.535 59.535 58.000 -0.001 0.000 1.234 214 F CB -0.322 38.617 39.000 -0.102 0.000 1.002 214 F HN -0.008 nan 8.300 nan 0.000 0.472 215 Q N 0.225 119.950 119.800 -0.126 0.000 2.124 215 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 215 Q C 2.382 178.022 176.000 -0.600 0.000 0.977 215 Q CA 1.778 57.368 55.803 -0.354 0.000 0.850 215 Q CB -0.404 28.232 28.738 -0.169 0.000 0.901 215 Q HN 0.464 nan 8.270 nan 0.000 0.429 216 L N -0.886 120.061 121.223 -0.460 0.000 2.141 216 L HA -0.143 4.198 4.340 0.001 0.000 0.209 216 L C 2.201 178.916 176.870 -0.259 0.000 1.094 216 L CA 0.868 55.468 54.840 -0.401 0.000 0.763 216 L CB -0.394 41.557 42.059 -0.181 0.000 0.908 216 L HN 0.346 nan 8.230 nan 0.000 0.437 217 W N 0.899 121.998 121.300 -0.335 0.000 2.381 217 W HA -0.192 4.469 4.660 0.002 0.000 0.301 217 W C 2.518 178.829 176.519 -0.346 0.000 1.205 217 W CA 1.313 58.495 57.345 -0.271 0.000 1.285 217 W CB -0.060 29.276 29.460 -0.206 0.000 1.133 217 W HN 0.081 nan 8.180 nan 0.000 0.521 218 Q N 0.175 119.727 119.800 -0.413 0.000 2.084 218 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 218 Q C 2.245 177.859 176.000 -0.644 0.000 0.978 218 Q CA 2.106 57.540 55.803 -0.615 0.000 0.844 218 Q CB -0.495 27.920 28.738 -0.538 0.000 0.898 218 Q HN 0.426 nan 8.270 nan 0.000 0.426 219 I N 0.814 120.952 120.570 -0.720 0.000 2.286 219 I HA -0.244 3.927 4.170 0.001 0.000 0.248 219 I C 2.577 178.425 176.117 -0.447 0.000 1.115 219 I CA 0.966 61.866 61.300 -0.666 0.000 1.392 219 I CB -0.234 37.349 38.000 -0.694 0.000 1.065 219 I HN 0.239 nan 8.210 nan 0.000 0.418 220 E N 1.217 121.166 120.200 -0.419 0.000 2.112 220 E HA -0.224 4.127 4.350 0.001 0.000 0.190 220 E C 1.770 178.167 176.600 -0.338 0.000 0.979 220 E CA 1.174 57.381 56.400 -0.321 0.000 0.814 220 E CB -0.147 29.391 29.700 -0.270 0.000 0.762 220 E HN 0.419 nan 8.360 nan 0.000 0.460 221 N N -0.661 117.733 118.700 -0.511 0.000 2.120 221 N HA -0.195 4.546 4.740 0.001 0.000 0.188 221 N C -0.204 175.218 175.510 -0.147 0.000 1.024 221 N CA 0.938 53.716 53.050 -0.453 0.000 0.852 221 N CB 0.013 37.982 38.487 -0.863 0.000 1.003 221 N HN 0.060 nan 8.380 nan 0.000 0.424 222 Y N 0.873 120.970 120.300 -0.338 0.000 2.475 222 Y HA 0.320 4.870 4.550 0.001 0.000 0.343 222 Y C -0.978 174.763 175.900 -0.264 0.000 1.068 222 Y CA -1.428 56.529 58.100 -0.238 0.000 1.307 222 Y CB 0.265 38.611 38.460 -0.191 0.000 1.097 222 Y HN -0.138 nan 8.280 nan 0.000 0.530 223 K N 6.815 127.024 120.400 -0.318 0.000 2.437 223 K HA 0.106 4.427 4.320 0.001 0.000 0.277 223 K C -2.393 173.963 176.600 -0.407 0.000 1.073 223 K CA -0.817 55.271 56.287 -0.332 0.000 1.105 223 K CB 0.354 32.711 32.500 -0.239 0.000 0.881 223 K HN 0.353 nan 8.250 nan 0.000 0.475 224 P HA 0.066 nan 4.420 nan 0.000 0.274 224 P C -0.126 177.077 177.300 -0.161 0.000 1.246 224 P CA -0.437 62.518 63.100 -0.242 0.000 0.795 224 P CB 0.660 32.288 31.700 -0.120 0.000 1.006 225 D N -0.132 120.204 120.400 -0.106 0.000 2.224 225 D HA -0.058 4.582 4.640 0.001 0.000 0.205 225 D C 0.544 176.858 176.300 0.023 0.000 0.965 225 D CA 1.545 55.519 54.000 -0.043 0.000 0.852 225 D CB 0.352 41.136 40.800 -0.027 0.000 0.947 225 D HN 0.175 nan 8.370 nan 0.000 0.494 226 K N -0.018 120.413 120.400 0.050 0.000 2.542 226 K HA 0.348 4.669 4.320 0.001 0.000 0.259 226 K C -1.862 174.784 176.600 0.077 0.000 0.932 226 K CA -0.579 55.734 56.287 0.044 0.000 0.820 226 K CB 2.269 34.844 32.500 0.124 0.000 1.345 226 K HN -0.320 nan 8.250 nan 0.000 0.432 227 V N 4.412 124.320 119.914 -0.009 0.000 2.588 227 V HA 0.527 4.648 4.120 0.001 0.000 0.304 227 V C -1.345 174.774 176.094 0.041 0.000 1.042 227 V CA -0.691 61.693 62.300 0.139 0.000 0.877 227 V CB 1.424 33.331 31.823 0.139 0.000 0.996 227 V HN 0.684 nan 8.190 nan 0.000 0.425 228 Y N 3.024 123.486 120.300 0.270 0.000 2.341 228 Y HA 0.533 5.084 4.550 0.001 0.000 0.338 228 Y C 0.166 176.171 175.900 0.175 0.000 0.965 228 Y CA -0.616 57.591 58.100 0.179 0.000 1.108 228 Y CB 1.931 40.464 38.460 0.122 0.000 1.180 228 Y HN 0.493 nan 8.280 nan 0.000 0.458 229 K N 3.370 123.879 120.400 0.181 0.000 2.293 229 K HA 0.618 4.938 4.320 0.001 0.000 0.267 229 K C -1.545 174.975 176.600 -0.133 0.000 1.010 229 K CA -0.546 55.659 56.287 -0.136 0.000 0.875 229 K CB 0.916 33.297 32.500 -0.198 0.000 1.106 229 K HN 0.511 nan 8.250 nan 0.000 0.450 230 V N 4.566 124.358 119.914 -0.204 0.000 2.432 230 V HA 0.151 4.272 4.120 0.001 0.000 0.275 230 V C -0.024 175.956 176.094 -0.190 0.000 1.043 230 V CA -0.718 61.494 62.300 -0.146 0.000 0.925 230 V CB 1.254 32.996 31.823 -0.135 0.000 0.985 230 V HN 0.760 nan 8.190 nan 0.000 0.466 231 E N 3.462 123.584 120.200 -0.130 0.000 2.316 231 E HA 0.504 4.855 4.350 0.001 0.000 0.275 231 E C 0.776 177.316 176.600 -0.100 0.000 1.029 231 E CA 0.963 57.290 56.400 -0.121 0.000 0.871 231 E CB 1.161 30.813 29.700 -0.079 0.000 1.022 231 E HN 1.012 nan 8.360 nan 0.000 0.418 232 G N 2.237 110.977 108.800 -0.100 0.000 2.593 232 G HA2 0.071 4.032 3.960 0.001 0.000 0.237 232 G HA3 0.071 4.032 3.960 0.001 0.000 0.237 232 G C 0.443 175.296 174.900 -0.079 0.000 1.312 232 G CA -0.191 44.865 45.100 -0.073 0.000 0.896 232 G HN 1.200 nan 8.290 nan 0.000 0.574 233 G N -0.942 107.823 108.800 -0.059 0.000 2.645 233 G HA2 0.423 4.384 3.960 0.001 0.000 0.239 233 G HA3 0.423 4.384 3.960 0.001 0.000 0.239 233 G C -0.136 174.732 174.900 -0.053 0.000 1.331 233 G CA 1.132 46.195 45.100 -0.061 0.000 0.890 233 G HN 2.857 nan 8.290 nan 0.000 0.572 234 D N -3.929 116.434 120.400 -0.062 0.000 3.009 234 D HA 0.487 5.128 4.640 0.001 0.000 0.318 234 D C 0.868 177.135 176.300 -0.055 0.000 1.273 234 D CA 0.202 54.178 54.000 -0.039 0.000 1.001 234 D CB -0.106 40.679 40.800 -0.025 0.000 1.411 234 D HN 0.594 nan 8.370 nan 0.000 0.577 235 H N -0.475 118.502 119.070 -0.156 0.000 2.422 235 H HA 0.056 4.612 4.556 0.001 0.000 0.298 235 H C 0.034 175.219 175.328 -0.239 0.000 1.098 235 H CA 1.415 57.333 56.048 -0.216 0.000 1.315 235 H CB 0.232 29.830 29.762 -0.273 0.000 1.382 235 H HN -0.022 nan 8.280 nan 0.000 0.523 236 K N 1.456 121.677 120.400 -0.299 0.000 2.535 236 K HA 0.088 4.409 4.320 0.001 0.000 0.242 236 K C 1.012 177.511 176.600 -0.169 0.000 1.210 236 K CA -0.049 56.035 56.287 -0.338 0.000 1.178 236 K CB -0.143 32.066 32.500 -0.483 0.000 1.778 236 K HN 0.390 nan 8.250 nan 0.000 0.372 237 L N 0.892 122.040 121.223 -0.125 0.000 2.187 237 L HA -0.234 4.107 4.340 0.001 0.000 0.213 237 L C 2.419 179.317 176.870 0.047 0.000 1.100 237 L CA 1.161 55.943 54.840 -0.098 0.000 0.765 237 L CB -0.180 41.696 42.059 -0.305 0.000 0.904 237 L HN 0.446 nan 8.230 nan 0.000 0.437 238 Q N 0.274 120.174 119.800 0.167 0.000 2.500 238 Q HA -0.123 4.218 4.340 0.001 0.000 0.213 238 Q C 1.648 177.615 176.000 -0.056 0.000 0.974 238 Q CA 1.376 57.205 55.803 0.045 0.000 0.918 238 Q CB -0.003 28.666 28.738 -0.114 0.000 0.980 238 Q HN 0.563 nan 8.270 nan 0.000 0.505 239 L N 0.395 121.574 121.223 -0.073 0.000 2.526 239 L HA 0.070 4.411 4.340 0.001 0.000 0.210 239 L C 2.190 179.044 176.870 -0.026 0.000 1.048 239 L CA 1.179 55.989 54.840 -0.051 0.000 0.852 239 L CB -0.005 42.048 42.059 -0.010 0.000 1.128 239 L HN 0.216 nan 8.230 nan 0.000 0.482 240 T N -3.954 110.579 114.554 -0.034 0.000 3.057 240 T HA 0.099 4.450 4.350 0.001 0.000 0.254 240 T C 1.067 175.747 174.700 -0.033 0.000 1.094 240 T CA 0.292 62.376 62.100 -0.026 0.000 1.088 240 T CB 0.232 69.081 68.868 -0.033 0.000 0.934 240 T HN -0.082 nan 8.240 nan 0.000 0.497 241 K N 1.205 121.581 120.400 -0.040 0.000 3.209 241 K HA 0.290 4.611 4.320 0.001 0.000 0.202 241 K C 0.804 177.385 176.600 -0.032 0.000 1.109 241 K CA -0.064 56.198 56.287 -0.042 0.000 0.968 241 K CB 0.466 32.928 32.500 -0.063 0.000 0.732 241 K HN 0.218 nan 8.250 nan 0.000 0.450 242 T N 0.756 115.294 114.554 -0.026 0.000 2.665 242 T HA -0.226 4.125 4.350 0.001 0.000 0.268 242 T C 1.828 176.512 174.700 -0.028 0.000 1.035 242 T CA 1.643 63.730 62.100 -0.022 0.000 1.151 242 T CB 0.134 68.982 68.868 -0.032 0.000 0.862 242 T HN 0.389 nan 8.240 nan 0.000 0.438 243 K N 1.002 121.385 120.400 -0.027 0.000 2.026 243 K HA -0.200 4.120 4.320 0.001 0.000 0.208 243 K C 2.178 178.757 176.600 -0.034 0.000 1.048 243 K CA 1.697 57.969 56.287 -0.025 0.000 0.929 243 K CB -0.098 32.392 32.500 -0.017 0.000 0.713 243 K HN 0.204 nan 8.250 nan 0.000 0.439 244 E N 0.862 121.039 120.200 -0.038 0.000 2.077 244 E HA -0.152 4.198 4.350 0.001 0.000 0.193 244 E C 1.939 178.495 176.600 -0.073 0.000 0.989 244 E CA 1.132 57.503 56.400 -0.048 0.000 0.800 244 E CB -0.084 29.587 29.700 -0.048 0.000 0.746 244 E HN 0.310 nan 8.360 nan 0.000 0.452 245 I N 0.629 121.159 120.570 -0.067 0.000 2.226 245 I HA -0.200 3.970 4.170 0.001 0.000 0.245 245 I C 2.191 178.232 176.117 -0.128 0.000 1.100 245 I CA 1.295 62.547 61.300 -0.080 0.000 1.374 245 I CB -1.397 36.603 38.000 0.000 0.000 1.057 245 I HN 0.063 nan 8.210 nan 0.000 0.413 246 A N 0.623 123.380 122.820 -0.106 0.000 1.902 246 A HA -0.200 4.120 4.320 0.001 0.000 0.217 246 A C 2.222 179.749 177.584 -0.096 0.000 1.181 246 A CA 1.466 53.428 52.037 -0.126 0.000 0.623 246 A CB -0.575 18.385 19.000 -0.066 0.000 0.818 246 A HN 0.489 nan 8.150 nan 0.000 0.443 247 E N -0.276 119.884 120.200 -0.066 0.000 2.077 247 E HA -0.171 4.179 4.350 0.001 0.000 0.193 247 E C 1.892 178.440 176.600 -0.087 0.000 0.989 247 E CA 1.301 57.676 56.400 -0.041 0.000 0.800 247 E CB -0.330 29.354 29.700 -0.027 0.000 0.746 247 E HN 0.702 nan 8.360 nan 0.000 0.452 248 I N 1.081 121.541 120.570 -0.183 0.000 2.179 248 I HA -0.279 3.892 4.170 0.001 0.000 0.242 248 I C 2.376 178.329 176.117 -0.273 0.000 1.088 248 I CA 1.009 62.081 61.300 -0.380 0.000 1.357 248 I CB -0.185 37.480 38.000 -0.558 0.000 1.051 248 I HN 0.108 nan 8.210 nan 0.000 0.409 249 L N 0.059 121.148 121.223 -0.225 0.000 2.131 249 L HA -0.244 4.097 4.340 0.001 0.000 0.210 249 L C 2.634 179.513 176.870 0.015 0.000 1.092 249 L CA 1.117 55.837 54.840 -0.199 0.000 0.759 249 L CB -0.550 41.137 42.059 -0.619 0.000 0.903 249 L HN 0.304 nan 8.230 nan 0.000 0.435 250 Q N 0.743 120.557 119.800 0.025 0.000 2.084 250 Q HA -0.264 4.077 4.340 0.001 0.000 0.202 250 Q C 2.003 178.100 176.000 0.160 0.000 0.978 250 Q CA 1.936 57.853 55.803 0.191 0.000 0.844 250 Q CB -0.117 28.735 28.738 0.190 0.000 0.898 250 Q HN 0.453 nan 8.270 nan 0.000 0.426 251 E N -1.200 119.054 120.200 0.091 0.000 2.110 251 E HA -0.135 4.216 4.350 0.001 0.000 0.193 251 E C 1.761 178.449 176.600 0.146 0.000 0.988 251 E CA 1.227 57.692 56.400 0.109 0.000 0.804 251 E CB 0.085 29.859 29.700 0.123 0.000 0.745 251 E HN 0.283 nan 8.360 nan 0.000 0.458 252 V N 0.983 121.002 119.914 0.176 0.000 2.358 252 V HA -0.244 3.877 4.120 0.001 0.000 0.246 252 V C 2.379 178.627 176.094 0.257 0.000 1.047 252 V CA 1.720 64.195 62.300 0.291 0.000 1.035 252 V CB -0.638 31.362 31.823 0.295 0.000 0.658 252 V HN 0.436 nan 8.190 nan 0.000 0.452 253 A N -0.298 122.658 122.820 0.225 0.000 1.972 253 A HA -0.221 4.100 4.320 0.001 0.000 0.219 253 A C 1.867 179.515 177.584 0.107 0.000 1.169 253 A CA 1.889 54.014 52.037 0.147 0.000 0.635 253 A CB -0.452 18.674 19.000 0.211 0.000 0.810 253 A HN 0.544 nan 8.150 nan 0.000 0.446 254 D N -1.317 119.142 120.400 0.098 0.000 2.355 254 D HA 0.022 4.662 4.640 0.001 0.000 0.218 254 D C 1.353 177.632 176.300 -0.035 0.000 1.004 254 D CA 1.227 55.246 54.000 0.032 0.000 0.880 254 D CB 0.142 40.964 40.800 0.037 0.000 0.911 254 D HN 0.414 nan 8.370 nan 0.000 0.528 255 T N -0.973 113.536 114.554 -0.076 0.000 3.056 255 T HA 0.072 4.423 4.350 0.001 0.000 0.241 255 T C 0.096 174.503 174.700 -0.488 0.000 1.006 255 T CA 0.281 62.185 62.100 -0.327 0.000 1.115 255 T CB 0.468 69.039 68.868 -0.495 0.000 0.939 255 T HN -0.017 nan 8.240 nan 0.000 0.462 256 Y N 2.563 122.887 120.300 0.040 0.000 2.429 256 Y HA 0.601 5.152 4.550 0.001 0.000 0.342 256 Y C 0.136 176.036 175.900 0.001 0.000 1.004 256 Y CA -1.656 56.458 58.100 0.023 0.000 1.075 256 Y CB 1.251 39.730 38.460 0.031 0.000 1.214 256 Y HN 0.240 nan 8.280 nan 0.000 0.455 257 N N 0.000 118.786 118.700 0.144 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.091 53.050 0.069 0.000 0.885 257 N CB 0.000 38.508 38.487 0.034 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667