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 7yas_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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 51.923 52.037 -0.190 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 3 F N 0.367 120.377 119.950 0.100 0.000 2.458 3 F HA 0.869 5.396 4.527 0.001 0.000 0.330 3 F C 0.751 176.657 175.800 0.176 0.000 1.082 3 F CA -0.421 57.682 58.000 0.172 0.000 0.995 3 F CB 2.036 41.058 39.000 0.037 0.000 1.170 3 F HN 1.035 nan 8.300 nan 0.000 0.478 4 A N 1.020 124.108 122.820 0.447 0.000 2.532 4 A HA 0.561 4.882 4.320 0.001 0.000 0.290 4 A C -1.754 175.779 177.584 -0.084 0.000 1.143 4 A CA -0.654 51.359 52.037 -0.039 0.000 0.728 4 A CB 1.316 20.007 19.000 -0.516 0.000 1.317 4 A HN 0.896 nan 8.150 nan 0.000 0.414 5 H N 0.410 119.318 119.070 -0.271 0.000 2.623 5 H HA 0.565 5.122 4.556 0.001 0.000 0.299 5 H C -1.528 173.613 175.328 -0.311 0.000 1.052 5 H CA -0.597 55.355 56.048 -0.161 0.000 1.231 5 H CB 0.223 29.963 29.762 -0.036 0.000 1.389 5 H HN 0.422 nan 8.280 nan 0.000 0.469 6 F N 4.319 124.353 119.950 0.139 0.000 2.410 6 F HA 0.218 4.746 4.527 0.002 0.000 0.348 6 F C -0.095 175.627 175.800 -0.131 0.000 1.106 6 F CA -0.597 57.359 58.000 -0.072 0.000 1.163 6 F CB 1.315 40.209 39.000 -0.177 0.000 1.129 6 F HN 0.231 nan 8.300 nan 0.000 0.516 7 V N 5.642 125.489 119.914 -0.111 0.000 2.313 7 V HA 0.304 4.425 4.120 0.001 0.000 0.278 7 V C -0.111 175.753 176.094 -0.383 0.000 1.017 7 V CA -0.759 61.354 62.300 -0.313 0.000 0.823 7 V CB 1.057 32.641 31.823 -0.397 0.000 1.010 7 V HN 0.514 nan 8.190 nan 0.000 0.443 8 L N 6.315 127.208 121.223 -0.550 0.000 2.290 8 L HA 0.584 4.925 4.340 0.001 0.000 0.284 8 L C -0.496 176.038 176.870 -0.560 0.000 1.078 8 L CA -0.212 54.051 54.840 -0.961 0.000 0.815 8 L CB 1.091 42.108 42.059 -1.737 0.000 1.162 8 L HN 0.484 nan 8.230 nan 0.000 0.435 9 I N 2.474 122.893 120.570 -0.252 0.000 2.411 9 I HA 0.205 4.376 4.170 0.001 0.000 0.284 9 I C 0.052 176.320 176.117 0.251 0.000 1.012 9 I CA -0.764 60.514 61.300 -0.036 0.000 1.119 9 I CB 1.270 39.188 38.000 -0.136 0.000 1.261 9 I HN 0.639 nan 8.210 nan 0.000 0.448 10 H N 2.783 122.053 119.070 0.334 0.000 2.639 10 H HA 0.377 4.933 4.556 0.001 0.000 0.373 10 H C 0.177 175.553 175.328 0.080 0.000 1.372 10 H CA -0.418 55.688 56.048 0.097 0.000 1.448 10 H CB 0.442 30.177 29.762 -0.046 0.000 1.544 10 H HN 0.438 nan 8.280 nan 0.000 0.615 11 T N -0.064 114.581 114.554 0.151 0.000 2.862 11 T HA 0.358 4.709 4.350 0.001 0.000 0.276 11 T C 0.570 175.544 174.700 0.458 0.000 0.974 11 T CA -0.549 61.674 62.100 0.205 0.000 0.966 11 T CB 0.047 68.892 68.868 -0.038 0.000 1.072 11 T HN 0.639 nan 8.240 nan 0.000 0.538 12 I N -0.080 120.750 120.570 0.434 0.000 2.813 12 I HA 0.234 4.405 4.170 0.001 0.000 0.287 12 I C 0.911 177.286 176.117 0.430 0.000 1.196 12 I CA -0.698 60.828 61.300 0.378 0.000 1.421 12 I CB -0.342 37.769 38.000 0.185 0.000 1.365 12 I HN 0.843 nan 8.210 nan 0.000 0.591 13 C N 1.798 121.300 119.300 0.336 0.000 4.784 13 C HA -0.199 4.262 4.460 0.001 0.000 0.261 13 C C 0.650 175.803 174.990 0.271 0.000 1.492 13 C CA 1.194 60.386 59.018 0.290 0.000 1.622 13 C CB -3.716 24.192 27.740 0.280 0.000 1.855 13 C HN 1.002 nan 8.230 nan 0.000 0.662 14 H N -0.921 118.253 119.070 0.173 0.000 3.117 14 H HA 0.778 5.335 4.556 0.001 0.000 0.288 14 H C 0.644 175.703 175.328 -0.448 0.000 1.604 14 H CA 0.699 56.735 56.048 -0.019 0.000 1.488 14 H CB 0.700 30.308 29.762 -0.257 0.000 1.813 14 H HN 0.428 nan 8.280 nan 0.000 0.817 15 G N -1.627 106.680 108.800 -0.822 0.000 2.721 15 G HA2 0.461 4.421 3.960 0.001 0.000 0.296 15 G HA3 0.461 4.421 3.960 0.001 0.000 0.296 15 G C 0.276 174.773 174.900 -0.671 0.000 1.383 15 G CA -0.247 44.309 45.100 -0.905 0.000 0.788 15 G HN 0.675 nan 8.290 nan 0.000 0.500 16 A N -0.139 122.617 122.820 -0.106 0.000 1.997 16 A HA -0.110 4.211 4.320 0.001 0.000 0.221 16 A C 2.023 179.672 177.584 0.108 0.000 1.172 16 A CA 2.423 54.557 52.037 0.161 0.000 0.645 16 A CB -1.153 17.963 19.000 0.193 0.000 0.813 16 A HN 1.155 nan 8.150 nan 0.000 0.454 17 W N -0.827 120.525 121.300 0.087 0.000 2.341 17 W HA -0.194 4.466 4.660 0.001 0.000 0.283 17 W C 1.397 177.988 176.519 0.119 0.000 1.215 17 W CA 1.036 58.420 57.345 0.065 0.000 1.211 17 W CB -1.046 28.391 29.460 -0.039 0.000 1.131 17 W HN 0.327 nan 8.180 nan 0.000 0.552 18 I N 0.567 120.766 120.570 -0.619 0.000 2.567 18 I HA -0.149 4.022 4.170 0.001 0.000 0.257 18 I C 1.402 177.299 176.117 -0.366 0.000 1.184 18 I CA 0.943 61.892 61.300 -0.584 0.000 1.451 18 I CB -0.669 36.697 38.000 -1.056 0.000 1.089 18 I HN 0.001 nan 8.210 nan 0.000 0.441 19 W N 0.388 121.656 121.300 -0.052 0.000 3.353 19 W HA 0.087 4.748 4.660 0.002 0.000 0.304 19 W C 2.246 178.766 176.519 0.002 0.000 1.273 19 W CA 0.192 57.495 57.345 -0.069 0.000 1.773 19 W CB -0.533 28.868 29.460 -0.098 0.000 1.095 19 W HN 0.304 nan 8.180 nan 0.000 0.676 20 H N -0.041 119.132 119.070 0.173 0.000 2.489 20 H HA 0.002 4.558 4.556 0.001 0.000 0.293 20 H C 1.200 176.593 175.328 0.109 0.000 1.066 20 H CA 1.180 57.316 56.048 0.146 0.000 1.305 20 H CB -0.163 29.690 29.762 0.151 0.000 1.386 20 H HN 0.232 nan 8.280 nan 0.000 0.551 21 K N -0.110 120.051 120.400 -0.399 0.000 2.166 21 K HA 0.040 4.360 4.320 0.001 0.000 0.201 21 K C 2.271 178.828 176.600 -0.072 0.000 1.052 21 K CA 0.557 56.691 56.287 -0.254 0.000 0.969 21 K CB 0.199 32.523 32.500 -0.293 0.000 0.761 21 K HN 0.085 nan 8.250 nan 0.000 0.459 22 L N 2.175 123.394 121.223 -0.006 0.000 2.109 22 L HA -0.085 4.255 4.340 0.001 0.000 0.207 22 L C 2.228 179.097 176.870 -0.002 0.000 1.086 22 L CA 1.744 56.597 54.840 0.022 0.000 0.760 22 L CB -0.259 41.871 42.059 0.119 0.000 0.910 22 L HN -0.012 nan 8.230 nan 0.000 0.437 23 K N -0.064 120.355 120.400 0.032 0.000 2.026 23 K HA -0.107 4.214 4.320 0.001 0.000 0.208 23 K C -0.615 175.990 176.600 0.009 0.000 1.048 23 K CA 1.699 57.989 56.287 0.006 0.000 0.929 23 K CB -1.056 31.469 32.500 0.042 0.000 0.713 23 K HN 0.306 nan 8.250 nan 0.000 0.439 24 P HA -0.170 nan 4.420 nan 0.000 0.218 24 P C 1.452 178.753 177.300 0.002 0.000 1.149 24 P CA 0.999 64.106 63.100 0.012 0.000 0.817 24 P CB 0.050 31.762 31.700 0.019 0.000 0.785 25 L N -0.672 120.549 121.223 -0.003 0.000 2.027 25 L HA -0.081 4.259 4.340 0.001 0.000 0.206 25 L C 2.742 179.619 176.870 0.012 0.000 1.074 25 L CA 1.545 56.382 54.840 -0.004 0.000 0.745 25 L CB -1.272 40.778 42.059 -0.015 0.000 0.898 25 L HN -0.176 nan 8.230 nan 0.000 0.433 26 L N -1.135 120.093 121.223 0.008 0.000 2.093 26 L HA -0.210 4.130 4.340 0.001 0.000 0.208 26 L C 2.393 179.343 176.870 0.135 0.000 1.085 26 L CA 1.211 56.105 54.840 0.091 0.000 0.755 26 L CB -0.527 41.513 42.059 -0.032 0.000 0.904 26 L HN 0.327 nan 8.230 nan 0.000 0.435 27 E N 0.163 120.390 120.200 0.046 0.000 2.150 27 E HA -0.176 4.175 4.350 0.001 0.000 0.193 27 E C 2.177 178.741 176.600 -0.060 0.000 0.985 27 E CA 0.993 57.386 56.400 -0.011 0.000 0.814 27 E CB -0.113 29.576 29.700 -0.018 0.000 0.752 27 E HN 0.484 nan 8.360 nan 0.000 0.466 28 A N 0.574 123.376 122.820 -0.031 0.000 2.168 28 A HA -0.031 4.290 4.320 0.001 0.000 0.215 28 A C 1.885 179.442 177.584 -0.045 0.000 1.152 28 A CA 0.583 52.598 52.037 -0.038 0.000 0.716 28 A CB -0.175 18.817 19.000 -0.014 0.000 0.794 28 A HN 0.140 nan 8.150 nan 0.000 0.465 29 L N -1.766 119.429 121.223 -0.046 0.000 2.592 29 L HA 0.235 4.576 4.340 0.001 0.000 0.227 29 L C 1.615 178.327 176.870 -0.263 0.000 1.127 29 L CA 0.642 55.442 54.840 -0.067 0.000 0.884 29 L CB 0.165 42.251 42.059 0.045 0.000 1.065 29 L HN 0.540 nan 8.230 nan 0.000 0.457 30 G N -1.248 107.309 108.800 -0.406 0.000 2.179 30 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 30 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 30 G C 0.158 174.533 174.900 -0.876 0.000 0.990 30 G CA -0.556 44.029 45.100 -0.858 0.000 0.646 30 G HN 0.321 nan 8.290 nan 0.000 0.517 31 H N 0.118 119.089 119.070 -0.164 0.000 2.547 31 H HA 0.559 5.116 4.556 0.001 0.000 0.362 31 H C 0.456 175.753 175.328 -0.052 0.000 1.181 31 H CA 0.140 56.188 56.048 -0.001 0.000 1.376 31 H CB 1.612 31.552 29.762 0.297 0.000 1.488 31 H HN 0.208 nan 8.280 nan 0.000 0.583 32 K N 1.234 121.685 120.400 0.084 0.000 2.172 32 K HA 0.352 4.673 4.320 0.001 0.000 0.276 32 K C -1.377 175.248 176.600 0.042 0.000 1.013 32 K CA -0.482 55.758 56.287 -0.078 0.000 0.913 32 K CB 0.554 32.865 32.500 -0.315 0.000 1.055 32 K HN 0.301 nan 8.250 nan 0.000 0.461 33 V N 3.574 123.500 119.914 0.020 0.000 2.638 33 V HA 0.446 4.567 4.120 0.001 0.000 0.306 33 V C -0.798 175.316 176.094 0.033 0.000 1.052 33 V CA -0.854 61.496 62.300 0.084 0.000 0.885 33 V CB 2.146 33.992 31.823 0.037 0.000 0.999 33 V HN 0.883 nan 8.190 nan 0.000 0.424 34 T N 3.853 118.424 114.554 0.028 0.000 2.792 34 T HA 0.709 5.060 4.350 0.001 0.000 0.280 34 T C -0.137 174.431 174.700 -0.220 0.000 0.990 34 T CA -0.304 61.739 62.100 -0.094 0.000 0.960 34 T CB 1.570 70.288 68.868 -0.251 0.000 0.939 34 T HN 0.931 nan 8.240 nan 0.000 0.439 35 A N 4.529 127.258 122.820 -0.152 0.000 2.293 35 A HA 0.703 5.024 4.320 0.001 0.000 0.312 35 A C -0.203 177.354 177.584 -0.044 0.000 1.309 35 A CA -0.639 51.316 52.037 -0.138 0.000 0.839 35 A CB 0.142 19.140 19.000 -0.003 0.000 1.155 35 A HN 0.837 nan 8.150 nan 0.000 0.501 36 L N 1.612 122.787 121.223 -0.080 0.000 2.418 36 L HA 0.339 4.680 4.340 0.001 0.000 0.265 36 L C -0.326 176.643 176.870 0.164 0.000 1.143 36 L CA -0.714 54.116 54.840 -0.017 0.000 0.809 36 L CB 0.852 42.837 42.059 -0.124 0.000 1.124 36 L HN 0.526 nan 8.230 nan 0.000 0.456 37 D N 2.460 122.957 120.400 0.162 0.000 2.232 37 D HA 0.431 5.072 4.640 0.001 0.000 0.242 37 D C 0.025 176.469 176.300 0.240 0.000 1.093 37 D CA -0.235 53.920 54.000 0.260 0.000 0.845 37 D CB 1.703 42.600 40.800 0.162 0.000 1.124 37 D HN 0.237 nan 8.370 nan 0.000 0.467 38 L N 0.994 122.442 121.223 0.374 0.000 2.490 38 L HA 0.397 4.738 4.340 0.001 0.000 0.245 38 L C 1.039 178.004 176.870 0.158 0.000 1.185 38 L CA -0.893 53.976 54.840 0.047 0.000 0.813 38 L CB 0.290 42.126 42.059 -0.372 0.000 1.233 38 L HN 0.329 nan 8.230 nan 0.000 0.489 39 A N 0.858 123.752 122.820 0.123 0.000 2.540 39 A HA 0.365 4.686 4.320 0.001 0.000 0.239 39 A C 0.983 178.766 177.584 0.333 0.000 1.061 39 A CA 0.329 52.499 52.037 0.222 0.000 0.758 39 A CB -0.274 18.854 19.000 0.213 0.000 0.991 39 A HN 1.309 nan 8.150 nan 0.000 0.502 40 A N 2.202 125.155 122.820 0.222 0.000 2.799 40 A HA -0.054 4.267 4.320 0.001 0.000 0.287 40 A C 0.585 178.295 177.584 0.210 0.000 1.484 40 A CA 1.197 53.346 52.037 0.187 0.000 0.813 40 A CB -2.289 16.814 19.000 0.172 0.000 1.009 40 A HN 1.613 nan 8.150 nan 0.000 0.545 41 S N -1.694 114.145 115.700 0.232 0.000 2.548 41 S HA 0.807 5.278 4.470 0.001 0.000 0.286 41 S C 1.125 175.809 174.600 0.140 0.000 1.098 41 S CA 0.233 58.564 58.200 0.218 0.000 0.930 41 S CB 1.782 65.196 63.200 0.357 0.000 1.070 41 S HN 2.370 nan 8.310 nan 0.000 0.480 42 G N 1.129 110.010 108.800 0.136 0.000 2.629 42 G HA2 -0.302 3.659 3.960 0.001 0.000 0.313 42 G HA3 -0.302 3.659 3.960 0.001 0.000 0.313 42 G C 0.719 175.692 174.900 0.121 0.000 1.217 42 G CA 0.642 45.857 45.100 0.192 0.000 0.994 42 G HN 1.743 nan 8.290 nan 0.000 0.549 43 V N -0.801 119.177 119.914 0.107 0.000 3.342 43 V HA 0.507 4.628 4.120 0.001 0.000 0.322 43 V C 0.547 176.683 176.094 0.069 0.000 1.370 43 V CA 0.839 63.180 62.300 0.068 0.000 1.170 43 V CB -0.028 31.827 31.823 0.053 0.000 1.101 43 V HN 0.686 nan 8.190 nan 0.000 0.442 44 D N 2.792 123.245 120.400 0.090 0.000 2.455 44 D HA 0.153 4.794 4.640 0.001 0.000 0.241 44 D C -0.583 175.760 176.300 0.071 0.000 1.138 44 D CA -0.942 53.111 54.000 0.088 0.000 0.877 44 D CB 1.386 42.256 40.800 0.117 0.000 1.187 44 D HN 0.237 nan 8.370 nan 0.000 0.451 45 P HA -0.066 nan 4.420 nan 0.000 0.229 45 P C -0.115 177.210 177.300 0.042 0.000 1.160 45 P CA 0.512 63.638 63.100 0.043 0.000 0.777 45 P CB 0.379 32.101 31.700 0.037 0.000 0.814 46 R N 0.223 120.758 120.500 0.057 0.000 2.582 46 R HA 0.268 4.609 4.340 0.001 0.000 0.271 46 R C 0.694 177.023 176.300 0.049 0.000 1.078 46 R CA -0.365 55.768 56.100 0.054 0.000 1.127 46 R CB 0.364 30.710 30.300 0.076 0.000 1.038 46 R HN 0.093 nan 8.270 nan 0.000 0.500 47 Q N 1.254 121.067 119.800 0.022 0.000 2.215 47 Q HA 0.115 4.456 4.340 0.001 0.000 0.256 47 Q C 0.903 176.899 176.000 -0.007 0.000 0.972 47 Q CA -0.477 55.325 55.803 -0.002 0.000 0.889 47 Q CB 1.469 30.181 28.738 -0.043 0.000 1.281 47 Q HN 0.499 nan 8.270 nan 0.000 0.456 48 I N 1.595 122.157 120.570 -0.013 0.000 2.454 48 I HA -0.245 3.926 4.170 0.001 0.000 0.254 48 I C 1.223 177.190 176.117 -0.249 0.000 1.156 48 I CA 1.455 62.750 61.300 -0.008 0.000 1.433 48 I CB 0.098 38.136 38.000 0.065 0.000 1.082 48 I HN 0.612 nan 8.210 nan 0.000 0.432 49 E N 0.300 120.215 120.200 -0.473 0.000 2.338 49 E HA -0.179 4.172 4.350 0.001 0.000 0.197 49 E C 1.833 178.284 176.600 -0.247 0.000 1.007 49 E CA 0.831 56.741 56.400 -0.816 0.000 0.849 49 E CB -0.158 29.261 29.700 -0.469 0.000 0.774 49 E HN 0.584 nan 8.360 nan 0.000 0.506 50 E N -0.126 120.032 120.200 -0.070 0.000 2.435 50 E HA -0.014 4.337 4.350 0.001 0.000 0.195 50 E C -0.060 176.613 176.600 0.121 0.000 1.029 50 E CA 0.150 56.576 56.400 0.044 0.000 0.865 50 E CB 0.377 30.102 29.700 0.042 0.000 0.833 50 E HN 0.157 nan 8.360 nan 0.000 0.510 51 I N 0.614 121.296 120.570 0.187 0.000 2.321 51 I HA 0.155 4.326 4.170 0.001 0.000 0.291 51 I C 1.192 177.538 176.117 0.380 0.000 0.998 51 I CA -0.057 61.392 61.300 0.249 0.000 1.227 51 I CB 1.166 39.350 38.000 0.306 0.000 1.368 51 I HN -0.075 nan 8.210 nan 0.000 0.466 52 G N 4.109 113.016 108.800 0.178 0.000 3.159 52 G HA2 0.244 4.205 3.960 0.001 0.000 0.232 52 G HA3 0.244 4.205 3.960 0.001 0.000 0.232 52 G C 0.290 175.179 174.900 -0.018 0.000 1.116 52 G CA 0.339 45.550 45.100 0.185 0.000 0.767 52 G HN 0.659 nan 8.290 nan 0.000 0.547 53 S N -2.000 113.418 115.700 -0.471 0.000 2.587 53 S HA 0.432 4.903 4.470 0.001 0.000 0.269 53 S C 0.077 174.065 174.600 -1.020 0.000 1.154 53 S CA -0.624 57.197 58.200 -0.631 0.000 0.824 53 S CB 0.647 63.754 63.200 -0.156 0.000 1.118 53 S HN -0.118 nan 8.310 nan 0.000 0.462 54 F N 1.534 121.098 119.950 -0.642 0.000 2.216 54 F HA 0.003 4.531 4.527 0.001 0.000 0.300 54 F C 1.658 177.458 175.800 0.000 0.000 1.085 54 F CA 1.969 59.883 58.000 -0.144 0.000 1.326 54 F CB -0.403 38.694 39.000 0.163 0.000 1.027 54 F HN 0.759 nan 8.300 nan 0.000 0.497 55 D N -0.422 120.069 120.400 0.151 0.000 2.117 55 D HA -0.163 4.478 4.640 0.001 0.000 0.198 55 D C 2.085 178.417 176.300 0.053 0.000 0.982 55 D CA 1.510 55.583 54.000 0.121 0.000 0.828 55 D CB -0.192 40.661 40.800 0.090 0.000 0.967 55 D HN 0.351 nan 8.370 nan 0.000 0.464 56 E N -0.554 119.637 120.200 -0.015 0.000 2.106 56 E HA -0.199 4.151 4.350 0.001 0.000 0.192 56 E C 1.731 178.353 176.600 0.037 0.000 0.984 56 E CA 0.530 56.931 56.400 0.002 0.000 0.806 56 E CB -0.153 29.536 29.700 -0.019 0.000 0.750 56 E HN 0.376 nan 8.360 nan 0.000 0.458 57 Y N 1.584 121.785 120.300 -0.166 0.000 2.207 57 Y HA -0.172 4.379 4.550 0.002 0.000 0.287 57 Y C 1.975 177.861 175.900 -0.024 0.000 1.156 57 Y CA 1.332 59.365 58.100 -0.112 0.000 1.182 57 Y CB -0.167 38.120 38.460 -0.289 0.000 0.979 57 Y HN -0.142 nan 8.280 nan 0.000 0.521 58 S N 0.760 116.377 115.700 -0.137 0.000 2.607 58 S HA -0.096 4.375 4.470 0.001 0.000 0.224 58 S C 1.780 176.351 174.600 -0.047 0.000 0.969 58 S CA 0.549 58.666 58.200 -0.138 0.000 0.927 58 S CB -0.297 62.922 63.200 0.032 0.000 0.772 58 S HN 0.534 nan 8.310 nan 0.000 0.533 59 E N 2.507 122.703 120.200 -0.007 0.000 2.086 59 E HA -0.177 4.173 4.350 0.001 0.000 0.200 59 E C -1.128 175.494 176.600 0.037 0.000 1.012 59 E CA 1.817 58.238 56.400 0.036 0.000 0.812 59 E CB -1.247 28.481 29.700 0.047 0.000 0.743 59 E HN 0.320 nan 8.360 nan 0.000 0.453 60 P HA -0.148 nan 4.420 nan 0.000 0.216 60 P C 1.708 179.037 177.300 0.047 0.000 1.150 60 P CA 1.119 64.241 63.100 0.037 0.000 0.843 60 P CB -0.191 31.523 31.700 0.024 0.000 0.787 61 L N -1.129 120.095 121.223 0.002 0.000 2.072 61 L HA -0.085 4.255 4.340 0.001 0.000 0.205 61 L C 2.097 179.022 176.870 0.091 0.000 1.079 61 L CA 1.708 56.561 54.840 0.021 0.000 0.752 61 L CB -1.278 40.756 42.059 -0.042 0.000 0.906 61 L HN -0.131 nan 8.230 nan 0.000 0.436 62 L N -1.116 120.168 121.223 0.102 0.000 2.083 62 L HA -0.178 4.163 4.340 0.001 0.000 0.209 62 L C 2.318 179.231 176.870 0.073 0.000 1.083 62 L CA 1.604 56.549 54.840 0.175 0.000 0.752 62 L CB -1.091 41.105 42.059 0.228 0.000 0.899 62 L HN 0.259 nan 8.230 nan 0.000 0.433 63 T N -0.349 114.247 114.554 0.070 0.000 2.777 63 T HA -0.180 4.171 4.350 0.001 0.000 0.266 63 T C 1.596 176.287 174.700 -0.015 0.000 1.040 63 T CA 1.222 63.344 62.100 0.036 0.000 1.141 63 T CB -0.294 68.610 68.868 0.061 0.000 0.868 63 T HN 0.232 nan 8.240 nan 0.000 0.444 64 F N 1.814 121.704 119.950 -0.100 0.000 2.102 64 F HA -0.039 4.490 4.527 0.003 0.000 0.298 64 F C 1.875 177.545 175.800 -0.215 0.000 1.105 64 F CA 1.236 59.163 58.000 -0.122 0.000 1.239 64 F CB -0.457 38.481 39.000 -0.104 0.000 0.991 64 F HN 0.039 nan 8.300 nan 0.000 0.474 65 L N 0.011 121.061 121.223 -0.289 0.000 2.083 65 L HA -0.185 4.156 4.340 0.001 0.000 0.209 65 L C 2.414 178.778 176.870 -0.843 0.000 1.083 65 L CA 1.606 56.083 54.840 -0.606 0.000 0.752 65 L CB -0.807 40.864 42.059 -0.646 0.000 0.899 65 L HN 0.155 nan 8.230 nan 0.000 0.433 66 E N 0.834 120.574 120.200 -0.767 0.000 2.153 66 E HA -0.203 4.147 4.350 0.001 0.000 0.194 66 E C 2.021 178.459 176.600 -0.270 0.000 0.988 66 E CA 1.428 57.578 56.400 -0.416 0.000 0.811 66 E CB -0.080 29.559 29.700 -0.101 0.000 0.746 66 E HN 0.378 nan 8.360 nan 0.000 0.466 67 A N 0.115 122.747 122.820 -0.313 0.000 2.167 67 A HA 0.096 4.417 4.320 0.001 0.000 0.214 67 A C 0.772 178.171 177.584 -0.308 0.000 1.151 67 A CA 0.011 51.888 52.037 -0.266 0.000 0.735 67 A CB -0.418 18.426 19.000 -0.260 0.000 0.802 67 A HN 0.229 nan 8.150 nan 0.000 0.467 68 L N 1.337 122.320 121.223 -0.400 0.000 2.462 68 L HA 0.182 4.523 4.340 0.001 0.000 0.272 68 L C -2.222 174.545 176.870 -0.172 0.000 1.166 68 L CA -1.758 52.897 54.840 -0.309 0.000 0.880 68 L CB 0.398 42.256 42.059 -0.334 0.000 1.142 68 L HN 0.063 nan 8.230 nan 0.000 0.473 69 P HA 0.066 nan 4.420 nan 0.000 0.267 69 P C -2.401 174.870 177.300 -0.048 0.000 1.200 69 P CA -0.866 62.195 63.100 -0.065 0.000 0.772 69 P CB -0.157 31.516 31.700 -0.046 0.000 0.855 70 P HA 0.007 nan 4.420 nan 0.000 0.261 70 P C 1.010 178.304 177.300 -0.009 0.000 1.173 70 P CA 1.590 64.683 63.100 -0.011 0.000 0.760 70 P CB -0.080 31.618 31.700 -0.002 0.000 0.783 71 G N 1.964 110.762 108.800 -0.004 0.000 2.213 71 G HA2 -0.225 3.736 3.960 0.001 0.000 0.236 71 G HA3 -0.225 3.736 3.960 0.001 0.000 0.236 71 G C -0.009 174.890 174.900 -0.002 0.000 0.991 71 G CA -0.391 44.709 45.100 0.000 0.000 0.629 71 G HN 0.566 nan 8.290 nan 0.000 0.517 72 E N 1.336 121.527 120.200 -0.014 0.000 2.130 72 E HA 0.432 4.783 4.350 0.001 0.000 0.284 72 E C 0.036 176.620 176.600 -0.027 0.000 1.018 72 E CA -0.134 56.259 56.400 -0.013 0.000 0.817 72 E CB 0.779 30.467 29.700 -0.020 0.000 1.078 72 E HN 0.319 nan 8.360 nan 0.000 0.396 73 K N 1.662 122.053 120.400 -0.015 0.000 2.156 73 K HA 0.501 4.822 4.320 0.001 0.000 0.254 73 K C -0.357 176.209 176.600 -0.056 0.000 0.950 73 K CA -0.797 55.473 56.287 -0.029 0.000 0.849 73 K CB 1.902 34.395 32.500 -0.012 0.000 1.100 73 K HN 0.287 nan 8.250 nan 0.000 0.434 74 V N -0.974 118.885 119.914 -0.092 0.000 3.001 74 V HA 0.602 4.722 4.120 0.001 0.000 0.314 74 V C -0.451 175.552 176.094 -0.153 0.000 1.099 74 V CA -1.106 61.098 62.300 -0.160 0.000 0.989 74 V CB 1.592 33.281 31.823 -0.223 0.000 1.040 74 V HN 0.633 nan 8.190 nan 0.000 0.434 75 I N 3.068 123.501 120.570 -0.227 0.000 2.330 75 I HA 0.386 4.557 4.170 0.001 0.000 0.289 75 I C -0.281 175.779 176.117 -0.094 0.000 1.001 75 I CA -0.386 60.816 61.300 -0.164 0.000 1.193 75 I CB 1.394 39.246 38.000 -0.247 0.000 1.345 75 I HN 0.460 nan 8.210 nan 0.000 0.461 76 L N 6.969 128.130 121.223 -0.103 0.000 2.371 76 L HA 0.441 4.782 4.340 0.001 0.000 0.272 76 L C -0.426 176.344 176.870 -0.167 0.000 1.124 76 L CA -0.616 54.137 54.840 -0.144 0.000 0.816 76 L CB 1.206 43.176 42.059 -0.150 0.000 1.129 76 L HN 0.295 nan 8.230 nan 0.000 0.448 77 V N 1.916 121.695 119.914 -0.225 0.000 2.447 77 V HA 0.552 4.673 4.120 0.001 0.000 0.292 77 V C 0.280 176.235 176.094 -0.233 0.000 1.021 77 V CA -0.505 61.646 62.300 -0.248 0.000 0.850 77 V CB 1.545 33.161 31.823 -0.346 0.000 1.005 77 V HN 0.891 nan 8.190 nan 0.000 0.426 78 G N 3.596 112.301 108.800 -0.159 0.000 2.470 78 G HA2 0.725 4.686 3.960 0.001 0.000 0.320 78 G HA3 0.725 4.686 3.960 0.001 0.000 0.320 78 G C -0.709 174.249 174.900 0.096 0.000 1.245 78 G CA -0.529 44.554 45.100 -0.029 0.000 0.935 78 G HN 0.801 nan 8.290 nan 0.000 0.476 79 E N 1.602 121.880 120.200 0.131 0.000 2.204 79 E HA 0.630 4.981 4.350 0.001 0.000 0.276 79 E C 0.847 177.448 176.600 0.001 0.000 0.974 79 E CA -0.096 56.309 56.400 0.008 0.000 0.815 79 E CB 1.872 31.362 29.700 -0.350 0.000 1.119 79 E HN 0.547 nan 8.360 nan 0.000 0.393 80 S N 1.883 117.563 115.700 -0.033 0.000 4.155 80 S HA -0.386 4.084 4.470 0.001 0.000 0.539 80 S C 1.253 176.071 174.600 0.363 0.000 1.841 80 S CA 1.627 59.814 58.200 -0.022 0.000 4.215 80 S CB -1.606 61.431 63.200 -0.272 0.000 0.531 80 S HN 0.858 nan 8.310 nan 0.000 0.461 81 C N 2.877 122.414 119.300 0.395 0.000 2.491 81 C HA 0.304 4.765 4.460 0.001 0.000 0.277 81 C C 2.675 177.929 174.990 0.440 0.000 1.455 81 C CA 0.374 59.688 59.018 0.493 0.000 1.758 81 C CB -2.003 26.091 27.740 0.589 0.000 1.745 81 C HN 0.876 nan 8.230 nan 0.000 0.558 82 G N 1.215 110.200 108.800 0.308 0.000 2.462 82 G HA2 -0.063 3.898 3.960 0.001 0.000 0.220 82 G HA3 -0.063 3.898 3.960 0.001 0.000 0.220 82 G C 1.747 176.742 174.900 0.159 0.000 1.121 82 G CA 1.047 46.269 45.100 0.204 0.000 0.758 82 G HN 0.559 nan 8.290 nan 0.000 0.559 83 G N 0.747 109.691 108.800 0.240 0.000 2.462 83 G HA2 -0.149 3.811 3.960 0.001 0.000 0.220 83 G HA3 -0.149 3.811 3.960 0.001 0.000 0.220 83 G C 1.723 176.695 174.900 0.120 0.000 1.121 83 G CA 0.665 45.954 45.100 0.315 0.000 0.758 83 G HN 0.458 nan 8.290 nan 0.000 0.559 84 L N 0.012 121.256 121.223 0.035 0.000 2.109 84 L HA 0.002 4.343 4.340 0.001 0.000 0.207 84 L C 2.643 179.454 176.870 -0.099 0.000 1.086 84 L CA 0.981 55.696 54.840 -0.210 0.000 0.760 84 L CB -0.320 41.366 42.059 -0.622 0.000 0.910 84 L HN 0.194 nan 8.230 nan 0.000 0.437 85 N N 0.087 118.873 118.700 0.144 0.000 2.166 85 N HA -0.150 4.591 4.740 0.001 0.000 0.186 85 N C 1.846 177.350 175.510 -0.011 0.000 1.019 85 N CA 1.099 54.227 53.050 0.130 0.000 0.856 85 N CB -0.113 38.424 38.487 0.084 0.000 0.993 85 N HN 0.244 nan 8.380 nan 0.000 0.426 86 I N 0.825 121.357 120.570 -0.063 0.000 2.179 86 I HA -0.268 3.903 4.170 0.001 0.000 0.242 86 I C 2.378 178.409 176.117 -0.143 0.000 1.088 86 I CA 0.988 62.237 61.300 -0.085 0.000 1.357 86 I CB -0.368 37.551 38.000 -0.135 0.000 1.051 86 I HN 0.199 nan 8.210 nan 0.000 0.409 87 A N 0.910 123.448 122.820 -0.469 0.000 1.933 87 A HA -0.165 4.156 4.320 0.001 0.000 0.218 87 A C 2.280 179.497 177.584 -0.611 0.000 1.175 87 A CA 1.426 52.782 52.037 -1.134 0.000 0.628 87 A CB -0.760 16.824 19.000 -2.361 0.000 0.814 87 A HN 0.379 nan 8.150 nan 0.000 0.444 88 I N -0.318 120.098 120.570 -0.256 0.000 2.179 88 I HA -0.275 3.896 4.170 0.001 0.000 0.242 88 I C 2.980 179.152 176.117 0.090 0.000 1.088 88 I CA 1.091 62.452 61.300 0.102 0.000 1.357 88 I CB -0.344 37.768 38.000 0.186 0.000 1.051 88 I HN 0.355 nan 8.210 nan 0.000 0.409 89 A N 0.685 123.549 122.820 0.074 0.000 1.933 89 A HA -0.152 4.169 4.320 0.001 0.000 0.218 89 A C 2.501 180.180 177.584 0.159 0.000 1.175 89 A CA 1.794 53.920 52.037 0.149 0.000 0.628 89 A CB -0.796 18.279 19.000 0.126 0.000 0.814 89 A HN 0.441 nan 8.150 nan 0.000 0.444 90 A N -0.506 122.388 122.820 0.124 0.000 2.015 90 A HA -0.116 4.204 4.320 0.001 0.000 0.219 90 A C 1.530 179.205 177.584 0.151 0.000 1.163 90 A CA 1.682 53.820 52.037 0.169 0.000 0.646 90 A CB -0.396 18.775 19.000 0.286 0.000 0.806 90 A HN 0.397 nan 8.150 nan 0.000 0.448 91 D N -1.428 119.053 120.400 0.135 0.000 2.349 91 D HA 0.071 4.712 4.640 0.001 0.000 0.224 91 D C 1.474 177.775 176.300 0.001 0.000 1.029 91 D CA 0.773 54.842 54.000 0.114 0.000 0.879 91 D CB 0.370 41.280 40.800 0.184 0.000 0.906 91 D HN 0.248 nan 8.370 nan 0.000 0.528 92 K N -1.185 119.160 120.400 -0.091 0.000 2.424 92 K HA 0.155 4.476 4.320 0.001 0.000 0.198 92 K C -0.231 175.997 176.600 -0.620 0.000 1.190 92 K CA 0.388 56.436 56.287 -0.399 0.000 0.935 92 K CB 0.684 32.880 32.500 -0.508 0.000 1.087 92 K HN -0.018 nan 8.250 nan 0.000 0.524 93 Y N -0.511 119.819 120.300 0.049 0.000 2.685 93 Y HA 0.112 4.662 4.550 0.000 0.000 0.257 93 Y C 1.100 177.020 175.900 0.034 0.000 1.053 93 Y CA -1.243 56.876 58.100 0.032 0.000 1.106 93 Y CB -0.543 37.928 38.460 0.019 0.000 1.193 93 Y HN 0.088 nan 8.280 nan 0.000 0.602 94 C N -1.591 117.785 119.300 0.127 0.000 2.411 94 C HA -0.180 4.281 4.460 0.001 0.000 0.279 94 C C 2.113 177.155 174.990 0.087 0.000 1.288 94 C CA 1.402 60.483 59.018 0.106 0.000 1.764 94 C CB -0.730 27.061 27.740 0.086 0.000 1.974 94 C HN 0.570 nan 8.230 nan 0.000 0.498 95 E N 2.028 122.279 120.200 0.086 0.000 2.204 95 E HA -0.111 4.240 4.350 0.001 0.000 0.195 95 E C 1.701 178.336 176.600 0.058 0.000 0.990 95 E CA 1.115 57.554 56.400 0.066 0.000 0.821 95 E CB -0.725 29.012 29.700 0.061 0.000 0.750 95 E HN 0.722 nan 8.360 nan 0.000 0.477 96 K N 0.240 120.686 120.400 0.078 0.000 2.444 96 K HA 0.230 4.551 4.320 0.001 0.000 0.193 96 K C 0.002 176.611 176.600 0.015 0.000 1.024 96 K CA 0.068 56.375 56.287 0.034 0.000 1.077 96 K CB 0.270 32.780 32.500 0.017 0.000 0.833 96 K HN 0.177 nan 8.250 nan 0.000 0.517 97 I N 0.888 121.478 120.570 0.034 0.000 2.354 97 I HA 0.120 4.291 4.170 0.001 0.000 0.286 97 I C 0.994 177.115 176.117 0.006 0.000 1.007 97 I CA -0.396 60.912 61.300 0.012 0.000 1.167 97 I CB 1.735 39.757 38.000 0.036 0.000 1.320 97 I HN -0.019 nan 8.210 nan 0.000 0.458 98 A N 5.297 128.111 122.820 -0.010 0.000 1.930 98 A HA 0.440 4.761 4.320 0.001 0.000 0.217 98 A C 1.059 178.644 177.584 0.003 0.000 1.175 98 A CA 1.464 53.510 52.037 0.014 0.000 0.627 98 A CB 0.006 19.011 19.000 0.009 0.000 0.815 98 A HN 0.815 nan 8.150 nan 0.000 0.443 99 A N -3.003 119.789 122.820 -0.047 0.000 2.567 99 A HA 0.662 4.982 4.320 0.001 0.000 0.291 99 A C -0.859 176.671 177.584 -0.089 0.000 1.048 99 A CA 0.015 51.978 52.037 -0.122 0.000 0.661 99 A CB -0.073 18.784 19.000 -0.240 0.000 1.288 99 A HN 1.654 nan 8.150 nan 0.000 0.424 100 A N 0.237 123.006 122.820 -0.085 0.000 2.356 100 A HA 0.716 5.036 4.320 0.001 0.000 0.310 100 A C -1.027 176.471 177.584 -0.143 0.000 1.075 100 A CA -0.481 51.467 52.037 -0.148 0.000 0.746 100 A CB 1.297 20.202 19.000 -0.157 0.000 1.221 100 A HN 1.609 nan 8.150 nan 0.000 0.443 101 V N 2.646 122.430 119.914 -0.216 0.000 2.384 101 V HA 0.454 4.574 4.120 0.001 0.000 0.287 101 V C -1.020 174.938 176.094 -0.227 0.000 1.020 101 V CA -0.250 62.012 62.300 -0.062 0.000 0.850 101 V CB 0.844 32.672 31.823 0.008 0.000 0.987 101 V HN 0.703 nan 8.190 nan 0.000 0.436 102 F N 3.851 123.843 119.950 0.070 0.000 2.415 102 F HA 0.454 4.981 4.527 0.001 0.000 0.348 102 F C 0.436 176.220 175.800 -0.026 0.000 1.119 102 F CA -0.342 57.678 58.000 0.032 0.000 1.069 102 F CB 0.940 39.953 39.000 0.022 0.000 1.124 102 F HN 0.524 nan 8.300 nan 0.000 0.472 103 H N 5.259 124.351 119.070 0.035 0.000 2.786 103 H HA 0.233 4.790 4.556 0.001 0.000 0.284 103 H C -0.172 175.117 175.328 -0.066 0.000 1.104 103 H CA -0.639 55.398 56.048 -0.018 0.000 1.339 103 H CB 0.202 29.985 29.762 0.034 0.000 1.427 103 H HN 0.682 nan 8.280 nan 0.000 0.497 104 N N 2.381 121.040 118.700 -0.068 0.000 2.707 104 N HA -0.225 4.516 4.740 0.001 0.000 0.253 104 N C -0.613 175.010 175.510 0.188 0.000 0.998 104 N CA 1.220 54.306 53.050 0.059 0.000 0.751 104 N CB -0.821 37.619 38.487 -0.079 0.000 0.920 104 N HN 0.572 nan 8.380 nan 0.000 0.539 105 S N -0.899 114.972 115.700 0.284 0.000 2.578 105 S HA 0.640 5.111 4.470 0.001 0.000 0.301 105 S C 0.498 175.495 174.600 0.662 0.000 1.091 105 S CA -0.600 57.900 58.200 0.500 0.000 1.032 105 S CB 1.642 65.104 63.200 0.436 0.000 1.064 105 S HN 0.273 nan 8.310 nan 0.000 0.508 106 V N 2.787 123.134 119.914 0.722 0.000 2.763 106 V HA 0.438 4.559 4.120 0.001 0.000 0.306 106 V C -0.212 176.114 176.094 0.387 0.000 1.059 106 V CA -0.269 62.345 62.300 0.523 0.000 1.138 106 V CB 0.301 32.382 31.823 0.430 0.000 0.940 106 V HN 0.703 nan 8.190 nan 0.000 0.489 107 L N 6.865 128.213 121.223 0.208 0.000 2.417 107 L HA 0.681 5.022 4.340 0.001 0.000 0.259 107 L C -2.458 174.436 176.870 0.041 0.000 1.023 107 L CA -1.887 52.958 54.840 0.009 0.000 0.901 107 L CB 0.995 42.990 42.059 -0.106 0.000 1.227 107 L HN 0.563 nan 8.230 nan 0.000 0.454 108 P HA 0.234 nan 4.420 nan 0.000 0.270 108 P C -1.246 175.996 177.300 -0.097 0.000 1.223 108 P CA -0.017 63.089 63.100 0.010 0.000 0.785 108 P CB 0.606 32.215 31.700 -0.151 0.000 0.923 109 D N -1.639 118.659 120.400 -0.170 0.000 2.758 109 D HA 0.313 4.954 4.640 0.001 0.000 0.262 109 D C 0.457 176.672 176.300 -0.141 0.000 1.113 109 D CA -0.404 53.195 54.000 -0.668 0.000 1.114 109 D CB -0.298 40.123 40.800 -0.631 0.000 1.363 109 D HN 0.348 nan 8.370 nan 0.000 0.617 110 T N -4.228 110.245 114.554 -0.136 0.000 2.985 110 T HA 0.183 4.533 4.350 0.001 0.000 0.254 110 T C 1.119 175.886 174.700 0.112 0.000 1.021 110 T CA 0.086 62.258 62.100 0.121 0.000 0.957 110 T CB 0.168 69.155 68.868 0.199 0.000 1.047 110 T HN 0.211 nan 8.240 nan 0.000 0.511 111 E N 0.998 121.173 120.200 -0.041 0.000 2.230 111 E HA 0.154 4.504 4.350 0.001 0.000 0.192 111 E C -0.080 176.327 176.600 -0.322 0.000 0.987 111 E CA 0.700 57.006 56.400 -0.157 0.000 0.841 111 E CB 0.078 29.594 29.700 -0.307 0.000 0.783 111 E HN 0.760 nan 8.360 nan 0.000 0.481 112 H N -2.108 116.750 119.070 -0.353 0.000 2.737 112 H HA 0.374 4.931 4.556 0.001 0.000 0.358 112 H C -0.004 174.591 175.328 -1.221 0.000 1.187 112 H CA -0.913 54.734 56.048 -0.668 0.000 1.221 112 H CB 0.761 29.906 29.762 -1.028 0.000 1.799 112 H HN 0.151 nan 8.280 nan 0.000 0.568 113 C N 0.660 119.311 119.300 -1.082 0.000 2.727 113 C HA 0.117 4.578 4.460 0.001 0.000 0.401 113 C C -1.166 173.516 174.990 -0.513 0.000 1.294 113 C CA -1.034 57.310 59.018 -1.124 0.000 2.134 113 C CB 0.489 27.995 27.740 -0.390 0.000 2.724 113 C HN 0.661 nan 8.230 nan 0.000 0.677 114 P HA -0.104 nan 4.420 nan 0.000 0.221 114 P C 1.654 178.940 177.300 -0.023 0.000 1.145 114 P CA 2.327 65.273 63.100 -0.257 0.000 0.795 114 P CB -0.106 31.272 31.700 -0.536 0.000 0.775 115 S N -2.983 112.704 115.700 -0.021 0.000 2.562 115 S HA -0.095 4.376 4.470 0.001 0.000 0.221 115 S C 1.815 176.475 174.600 0.100 0.000 0.975 115 S CA -0.195 58.030 58.200 0.043 0.000 0.918 115 S CB -1.344 61.875 63.200 0.032 0.000 0.772 115 S HN 0.042 nan 8.310 nan 0.000 0.531 116 Y N 3.639 123.921 120.300 -0.029 0.000 2.069 116 Y HA -0.270 4.281 4.550 0.001 0.000 0.278 116 Y C 2.393 178.351 175.900 0.097 0.000 1.175 116 Y CA 2.159 60.261 58.100 0.003 0.000 1.134 116 Y CB -0.726 37.714 38.460 -0.033 0.000 0.965 116 Y HN 0.280 nan 8.280 nan 0.000 0.498 117 V N -3.110 116.899 119.914 0.158 0.000 2.871 117 V HA -0.103 4.018 4.120 0.001 0.000 0.256 117 V C 2.008 178.193 176.094 0.152 0.000 1.082 117 V CA 1.386 63.816 62.300 0.218 0.000 1.105 117 V CB -1.186 30.846 31.823 0.349 0.000 0.713 117 V HN 0.224 nan 8.190 nan 0.000 0.473 118 V N 1.129 121.086 119.914 0.072 0.000 2.379 118 V HA -0.146 3.975 4.120 0.001 0.000 0.245 118 V C 2.554 178.598 176.094 -0.083 0.000 1.044 118 V CA 2.265 64.568 62.300 0.004 0.000 1.036 118 V CB -0.809 31.043 31.823 0.048 0.000 0.664 118 V HN 0.486 nan 8.190 nan 0.000 0.453 119 D N 0.250 120.599 120.400 -0.085 0.000 2.123 119 D HA -0.193 4.447 4.640 0.001 0.000 0.196 119 D C 2.149 178.315 176.300 -0.224 0.000 0.992 119 D CA 1.415 55.340 54.000 -0.126 0.000 0.833 119 D CB -0.155 40.590 40.800 -0.090 0.000 0.954 119 D HN 0.308 nan 8.370 nan 0.000 0.455 120 K N 0.669 120.865 120.400 -0.340 0.000 2.097 120 K HA -0.070 4.251 4.320 0.001 0.000 0.205 120 K C 1.946 178.294 176.600 -0.421 0.000 1.050 120 K CA 0.366 56.344 56.287 -0.516 0.000 0.938 120 K CB -0.512 31.364 32.500 -1.041 0.000 0.718 120 K HN 0.045 nan 8.250 nan 0.000 0.442 121 L N 0.185 121.116 121.223 -0.487 0.000 2.046 121 L HA -0.093 4.247 4.340 0.001 0.000 0.208 121 L C 1.786 178.458 176.870 -0.330 0.000 1.077 121 L CA 1.745 56.062 54.840 -0.873 0.000 0.747 121 L CB -0.434 41.016 42.059 -1.014 0.000 0.896 121 L HN 0.217 nan 8.230 nan 0.000 0.432 122 M N -0.738 118.771 119.600 -0.153 0.000 2.296 122 M HA -0.136 4.345 4.480 0.001 0.000 0.265 122 M C 2.099 178.376 176.300 -0.039 0.000 1.064 122 M CA 1.276 56.576 55.300 -0.001 0.000 1.109 122 M CB -1.065 31.503 32.600 -0.054 0.000 1.396 122 M HN 0.405 nan 8.290 nan 0.000 0.430 123 E N -0.361 119.762 120.200 -0.129 0.000 2.072 123 E HA -0.101 4.249 4.350 0.001 0.000 0.190 123 E C 2.125 178.661 176.600 -0.108 0.000 0.982 123 E CA 1.045 57.368 56.400 -0.129 0.000 0.803 123 E CB 0.054 29.643 29.700 -0.185 0.000 0.755 123 E HN 0.254 nan 8.360 nan 0.000 0.453 124 V N 0.277 120.114 119.914 -0.128 0.000 2.591 124 V HA -0.113 4.008 4.120 0.001 0.000 0.249 124 V C 0.620 176.728 176.094 0.023 0.000 1.053 124 V CA 0.992 63.253 62.300 -0.065 0.000 1.068 124 V CB -0.041 31.739 31.823 -0.073 0.000 0.689 124 V HN 0.137 nan 8.190 nan 0.000 0.462 125 F N 2.385 122.257 119.950 -0.130 0.000 2.660 125 F HA 0.460 4.987 4.527 0.001 0.000 0.352 125 F C -1.798 174.056 175.800 0.089 0.000 1.257 125 F CA -2.111 55.833 58.000 -0.093 0.000 1.200 125 F CB 1.662 40.533 39.000 -0.216 0.000 1.473 125 F HN -0.017 nan 8.300 nan 0.000 0.561 126 P HA -0.015 nan 4.420 nan 0.000 0.230 126 P C -0.155 177.218 177.300 0.121 0.000 1.168 126 P CA 0.674 63.804 63.100 0.050 0.000 0.793 126 P CB 0.424 32.099 31.700 -0.042 0.000 0.851 127 D N -0.434 119.863 120.400 -0.171 0.000 2.427 127 D HA 0.134 4.774 4.640 0.001 0.000 0.226 127 D C -0.567 175.704 176.300 -0.050 0.000 1.076 127 D CA -0.612 53.351 54.000 -0.061 0.000 0.849 127 D CB 0.100 40.794 40.800 -0.177 0.000 1.052 127 D HN -0.130 nan 8.370 nan 0.000 0.515 128 W N 4.664 125.999 121.300 0.057 0.000 3.305 128 W HA 0.276 4.937 4.660 0.001 0.000 0.392 128 W C 1.352 177.975 176.519 0.173 0.000 1.121 128 W CA -0.504 56.980 57.345 0.232 0.000 1.909 128 W CB -0.372 29.272 29.460 0.306 0.000 1.065 128 W HN 0.464 nan 8.180 nan 0.000 0.714 129 K N 0.378 120.916 120.400 0.231 0.000 1.673 129 K HA -0.327 3.994 4.320 0.001 0.000 0.127 129 K C 0.864 177.560 176.600 0.161 0.000 1.035 129 K CA 2.223 58.603 56.287 0.156 0.000 0.314 129 K CB -1.463 31.117 32.500 0.133 0.000 0.670 129 K HN 0.197 nan 8.250 nan 0.000 0.842 130 D N 1.505 121.986 120.400 0.136 0.000 2.319 130 D HA 0.023 4.664 4.640 0.001 0.000 0.230 130 D C -0.102 176.234 176.300 0.062 0.000 1.094 130 D CA 0.318 54.372 54.000 0.090 0.000 0.856 130 D CB -0.385 40.454 40.800 0.066 0.000 0.915 130 D HN 0.226 nan 8.370 nan 0.000 0.517 131 T N 1.380 115.997 114.554 0.106 0.000 2.902 131 T HA 0.242 4.592 4.350 0.001 0.000 0.301 131 T C 0.607 175.176 174.700 -0.217 0.000 1.012 131 T CA 0.192 62.279 62.100 -0.022 0.000 1.151 131 T CB 0.805 69.717 68.868 0.074 0.000 0.946 131 T HN 0.364 nan 8.240 nan 0.000 0.542 132 T N 1.227 115.606 114.554 -0.292 0.000 2.929 132 T HA 0.680 5.030 4.350 0.001 0.000 0.284 132 T C -1.002 173.425 174.700 -0.455 0.000 1.014 132 T CA -0.802 61.157 62.100 -0.236 0.000 1.051 132 T CB 0.768 69.594 68.868 -0.071 0.000 1.028 132 T HN 0.459 nan 8.240 nan 0.000 0.485 133 Y N 0.745 121.097 120.300 0.087 0.000 2.536 133 Y HA 0.727 5.278 4.550 0.001 0.000 0.347 133 Y C -0.359 175.640 175.900 0.164 0.000 1.000 133 Y CA -1.387 56.737 58.100 0.040 0.000 1.051 133 Y CB 1.958 40.376 38.460 -0.071 0.000 1.259 133 Y HN 0.910 nan 8.280 nan 0.000 0.468 134 F N -1.758 118.276 119.950 0.139 0.000 2.745 134 F HA 0.894 5.422 4.527 0.001 0.000 0.316 134 F C -1.022 174.828 175.800 0.084 0.000 1.155 134 F CA -1.240 56.816 58.000 0.093 0.000 0.937 134 F CB 1.388 40.433 39.000 0.076 0.000 1.361 134 F HN 0.397 nan 8.300 nan 0.000 0.472 135 T N -0.615 114.058 114.554 0.199 0.000 2.900 135 T HA 0.791 5.142 4.350 0.001 0.000 0.295 135 T C -1.480 173.380 174.700 0.267 0.000 1.044 135 T CA -0.679 61.443 62.100 0.038 0.000 0.995 135 T CB 1.966 70.817 68.868 -0.027 0.000 1.072 135 T HN 1.284 nan 8.240 nan 0.000 0.473 136 Y N -1.526 118.825 120.300 0.085 0.000 2.615 136 Y HA 0.809 5.359 4.550 0.001 0.000 0.341 136 Y C -0.882 175.060 175.900 0.071 0.000 1.089 136 Y CA -1.267 56.903 58.100 0.116 0.000 1.049 136 Y CB 1.062 39.631 38.460 0.182 0.000 1.296 136 Y HN 0.655 nan 8.280 nan 0.000 0.470 137 T N 3.153 117.845 114.554 0.230 0.000 2.797 137 T HA 0.506 4.857 4.350 0.001 0.000 0.279 137 T C -1.123 173.707 174.700 0.216 0.000 0.991 137 T CA -0.792 61.379 62.100 0.118 0.000 0.979 137 T CB 0.951 69.872 68.868 0.088 0.000 0.943 137 T HN 0.451 nan 8.240 nan 0.000 0.444 138 K N 2.499 122.993 120.400 0.155 0.000 2.553 138 K HA 0.229 4.549 4.320 0.001 0.000 0.250 138 K C -1.009 175.660 176.600 0.115 0.000 0.953 138 K CA -0.541 55.860 56.287 0.190 0.000 0.800 138 K CB 1.569 34.259 32.500 0.318 0.000 1.243 138 K HN 0.650 nan 8.250 nan 0.000 0.435 139 D N 2.501 122.958 120.400 0.095 0.000 2.686 139 D HA -0.201 4.440 4.640 0.001 0.000 0.235 139 D C 0.700 177.030 176.300 0.051 0.000 1.160 139 D CA 1.900 55.940 54.000 0.067 0.000 0.645 139 D CB -1.054 39.785 40.800 0.065 0.000 1.039 139 D HN 1.024 nan 8.370 nan 0.000 0.423 140 G N -0.734 108.095 108.800 0.048 0.000 2.162 140 G HA2 -0.373 3.588 3.960 0.001 0.000 0.260 140 G HA3 -0.373 3.588 3.960 0.001 0.000 0.260 140 G C 0.268 175.181 174.900 0.023 0.000 0.976 140 G CA 0.855 45.975 45.100 0.033 0.000 0.655 140 G HN 0.523 nan 8.290 nan 0.000 0.533 141 K N 0.195 120.608 120.400 0.022 0.000 2.316 141 K HA 0.480 4.801 4.320 0.001 0.000 0.251 141 K C -0.336 176.238 176.600 -0.043 0.000 0.934 141 K CA -0.738 55.547 56.287 -0.002 0.000 0.802 141 K CB 2.000 34.507 32.500 0.012 0.000 1.171 141 K HN 0.206 nan 8.250 nan 0.000 0.426 142 E N 4.280 124.439 120.200 -0.069 0.000 2.105 142 E HA 0.155 4.506 4.350 0.001 0.000 0.285 142 E C -0.916 175.555 176.600 -0.215 0.000 1.055 142 E CA -0.284 56.039 56.400 -0.128 0.000 0.843 142 E CB 0.488 30.135 29.700 -0.088 0.000 1.067 142 E HN 0.413 nan 8.360 nan 0.000 0.398 143 I N 3.667 123.982 120.570 -0.424 0.000 2.412 143 I HA 0.163 4.334 4.170 0.001 0.000 0.296 143 I C 0.044 175.797 176.117 -0.607 0.000 0.987 143 I CA -0.702 60.269 61.300 -0.549 0.000 1.180 143 I CB 2.032 39.550 38.000 -0.804 0.000 1.340 143 I HN 0.392 nan 8.210 nan 0.000 0.455 144 T N 4.836 119.120 114.554 -0.449 0.000 2.728 144 T HA 0.385 4.736 4.350 0.001 0.000 0.296 144 T C 0.400 174.781 174.700 -0.532 0.000 0.940 144 T CA -0.517 61.333 62.100 -0.416 0.000 1.013 144 T CB 1.001 69.695 68.868 -0.289 0.000 0.912 144 T HN 0.798 nan 8.240 nan 0.000 0.484 145 G N 2.483 110.780 108.800 -0.837 0.000 2.477 145 G HA2 0.761 4.721 3.960 0.001 0.000 0.304 145 G HA3 0.761 4.721 3.960 0.001 0.000 0.304 145 G C -0.751 173.686 174.900 -0.772 0.000 1.175 145 G CA -0.880 43.567 45.100 -1.088 0.000 0.907 145 G HN 0.866 nan 8.290 nan 0.000 0.509 146 L N -2.076 118.948 121.223 -0.332 0.000 2.465 146 L HA 0.868 5.208 4.340 0.001 0.000 0.257 146 L C -1.045 175.849 176.870 0.040 0.000 0.988 146 L CA -1.245 53.484 54.840 -0.184 0.000 0.827 146 L CB 2.576 44.475 42.059 -0.267 0.000 1.397 146 L HN 0.473 nan 8.230 nan 0.000 0.410 147 K N 2.748 123.142 120.400 -0.009 0.000 2.502 147 K HA 0.544 4.865 4.320 0.001 0.000 0.254 147 K C -1.121 175.486 176.600 0.012 0.000 0.947 147 K CA -0.660 55.654 56.287 0.044 0.000 0.834 147 K CB 1.601 34.117 32.500 0.026 0.000 1.112 147 K HN 0.750 nan 8.250 nan 0.000 0.427 148 L N 3.340 124.635 121.223 0.121 0.000 2.559 148 L HA 0.061 4.402 4.340 0.001 0.000 0.274 148 L C 1.125 178.111 176.870 0.194 0.000 1.205 148 L CA 0.010 54.975 54.840 0.209 0.000 0.907 148 L CB 0.194 42.440 42.059 0.311 0.000 1.153 148 L HN 0.765 nan 8.230 nan 0.000 0.490 149 G N 2.192 111.099 108.800 0.179 0.000 2.491 149 G HA2 0.114 4.075 3.960 0.001 0.000 0.242 149 G HA3 0.114 4.075 3.960 0.001 0.000 0.242 149 G C 0.603 175.707 174.900 0.339 0.000 1.266 149 G CA -0.511 44.676 45.100 0.146 0.000 0.844 149 G HN 0.498 nan 8.290 nan 0.000 0.571 150 F N 0.972 120.986 119.950 0.107 0.000 2.216 150 F HA -0.042 4.486 4.527 0.001 0.000 0.300 150 F C 2.934 178.865 175.800 0.219 0.000 1.085 150 F CA 1.362 59.458 58.000 0.160 0.000 1.326 150 F CB -1.013 38.049 39.000 0.103 0.000 1.027 150 F HN 0.383 nan 8.300 nan 0.000 0.497 151 T N 0.559 115.307 114.554 0.323 0.000 2.857 151 T HA -0.130 4.221 4.350 0.001 0.000 0.266 151 T C 2.139 176.941 174.700 0.169 0.000 1.048 151 T CA 0.783 63.001 62.100 0.195 0.000 1.139 151 T CB -0.539 68.412 68.868 0.138 0.000 0.874 151 T HN 0.121 nan 8.240 nan 0.000 0.455 152 L N 0.858 122.202 121.223 0.202 0.000 2.046 152 L HA -0.002 4.339 4.340 0.001 0.000 0.208 152 L C 2.042 179.036 176.870 0.207 0.000 1.077 152 L CA 1.411 56.362 54.840 0.186 0.000 0.747 152 L CB -0.666 41.522 42.059 0.213 0.000 0.896 152 L HN 0.104 nan 8.230 nan 0.000 0.432 153 L N -0.374 121.034 121.223 0.308 0.000 2.012 153 L HA -0.191 4.150 4.340 0.001 0.000 0.210 153 L C 2.775 179.840 176.870 0.325 0.000 1.073 153 L CA 1.719 56.808 54.840 0.415 0.000 0.748 153 L CB -1.212 41.104 42.059 0.428 0.000 0.891 153 L HN 0.349 nan 8.230 nan 0.000 0.431 154 R N 0.212 120.768 120.500 0.093 0.000 2.075 154 R HA -0.121 4.219 4.340 0.001 0.000 0.232 154 R C 2.099 178.324 176.300 -0.126 0.000 1.126 154 R CA 1.743 57.627 56.100 -0.360 0.000 0.963 154 R CB -0.309 29.640 30.300 -0.584 0.000 0.858 154 R HN 0.520 nan 8.270 nan 0.000 0.435 155 E N -1.258 118.932 120.200 -0.017 0.000 2.166 155 E HA 0.043 4.393 4.350 0.001 0.000 0.192 155 E C 1.247 177.859 176.600 0.019 0.000 0.967 155 E CA 1.035 57.435 56.400 -0.000 0.000 0.840 155 E CB 0.137 29.851 29.700 0.023 0.000 0.795 155 E HN 0.418 nan 8.360 nan 0.000 0.470 156 N N -0.511 118.207 118.700 0.030 0.000 2.463 156 N HA 0.060 4.801 4.740 0.001 0.000 0.183 156 N C 1.191 176.641 175.510 -0.099 0.000 1.064 156 N CA 0.230 53.252 53.050 -0.046 0.000 0.879 156 N CB 0.432 38.863 38.487 -0.093 0.000 1.148 156 N HN -0.062 nan 8.380 nan 0.000 0.451 157 L N -1.055 120.181 121.223 0.021 0.000 2.316 157 L HA 0.185 4.526 4.340 0.001 0.000 0.207 157 L C 0.116 176.938 176.870 -0.080 0.000 1.070 157 L CA 0.992 55.840 54.840 0.014 0.000 0.820 157 L CB 0.018 42.186 42.059 0.183 0.000 0.992 157 L HN 0.160 nan 8.230 nan 0.000 0.466 158 Y N -1.066 119.274 120.300 0.067 0.000 2.734 158 Y HA 0.172 4.723 4.550 0.001 0.000 0.278 158 Y C 1.879 177.772 175.900 -0.012 0.000 1.108 158 Y CA -0.397 57.738 58.100 0.060 0.000 1.211 158 Y CB -0.700 37.843 38.460 0.139 0.000 1.182 158 Y HN -0.018 nan 8.280 nan 0.000 0.547 159 T N 0.207 114.802 114.554 0.069 0.000 2.620 159 T HA -0.245 4.105 4.350 0.001 0.000 0.267 159 T C 1.467 176.172 174.700 0.009 0.000 1.044 159 T CA 1.734 63.844 62.100 0.017 0.000 1.161 159 T CB -0.180 68.690 68.868 0.003 0.000 0.862 159 T HN 0.377 nan 8.240 nan 0.000 0.438 160 L N 0.154 121.388 121.223 0.019 0.000 2.769 160 L HA 0.278 4.619 4.340 0.001 0.000 0.240 160 L C 0.365 177.258 176.870 0.039 0.000 1.163 160 L CA -0.639 54.211 54.840 0.016 0.000 0.962 160 L CB 0.093 42.154 42.059 0.002 0.000 1.258 160 L HN 0.264 nan 8.230 nan 0.000 0.513 161 C N 0.986 120.337 119.300 0.085 0.000 2.656 161 C HA 0.456 4.917 4.460 0.001 0.000 0.391 161 C C 1.579 176.638 174.990 0.115 0.000 1.300 161 C CA -0.785 58.313 59.018 0.134 0.000 2.302 161 C CB 0.506 28.418 27.740 0.288 0.000 2.655 161 C HN 0.527 nan 8.230 nan 0.000 0.656 162 G N 2.341 111.208 108.800 0.111 0.000 2.636 162 G HA2 0.299 4.260 3.960 0.001 0.000 0.246 162 G HA3 0.299 4.260 3.960 0.001 0.000 0.246 162 G C -0.998 173.966 174.900 0.107 0.000 1.216 162 G CA -0.457 44.695 45.100 0.087 0.000 0.854 162 G HN 0.614 nan 8.290 nan 0.000 0.572 163 P HA -0.137 nan 4.420 nan 0.000 0.218 163 P C 1.414 178.756 177.300 0.069 0.000 1.148 163 P CA 1.342 64.505 63.100 0.106 0.000 0.822 163 P CB 0.228 31.968 31.700 0.067 0.000 0.784 164 E N 1.180 121.406 120.200 0.043 0.000 2.274 164 E HA -0.165 4.186 4.350 0.001 0.000 0.194 164 E C 1.545 178.153 176.600 0.013 0.000 0.996 164 E CA 1.082 57.486 56.400 0.007 0.000 0.840 164 E CB -0.667 29.044 29.700 0.018 0.000 0.772 164 E HN 0.336 nan 8.360 nan 0.000 0.491 165 E N -0.213 120.040 120.200 0.089 0.000 2.086 165 E HA -0.104 4.247 4.350 0.001 0.000 0.190 165 E C 1.835 178.472 176.600 0.062 0.000 0.975 165 E CA 0.795 57.288 56.400 0.155 0.000 0.813 165 E CB -0.332 29.521 29.700 0.256 0.000 0.768 165 E HN 0.235 nan 8.360 nan 0.000 0.457 166 Y N 2.167 122.400 120.300 -0.111 0.000 2.274 166 Y HA -0.214 4.336 4.550 0.001 0.000 0.290 166 Y C 2.108 177.785 175.900 -0.372 0.000 1.145 166 Y CA 1.637 59.537 58.100 -0.333 0.000 1.203 166 Y CB -0.035 38.308 38.460 -0.194 0.000 0.984 166 Y HN -0.051 nan 8.280 nan 0.000 0.533 167 E N 0.393 120.361 120.200 -0.387 0.000 2.077 167 E HA -0.184 4.167 4.350 0.001 0.000 0.193 167 E C 2.165 178.459 176.600 -0.511 0.000 0.989 167 E CA 1.759 57.866 56.400 -0.488 0.000 0.800 167 E CB -0.609 28.927 29.700 -0.274 0.000 0.746 167 E HN 0.593 nan 8.360 nan 0.000 0.452 168 L N -0.242 120.740 121.223 -0.401 0.000 2.079 168 L HA -0.219 4.122 4.340 0.001 0.000 0.210 168 L C 2.445 178.869 176.870 -0.743 0.000 1.081 168 L CA 1.232 55.767 54.840 -0.507 0.000 0.752 168 L CB -0.545 41.309 42.059 -0.341 0.000 0.896 168 L HN 0.229 nan 8.230 nan 0.000 0.433 169 A N 0.050 122.512 122.820 -0.597 0.000 1.898 169 A HA -0.215 4.106 4.320 0.001 0.000 0.216 169 A C 2.296 179.514 177.584 -0.610 0.000 1.181 169 A CA 1.663 53.382 52.037 -0.530 0.000 0.620 169 A CB -0.308 18.243 19.000 -0.748 0.000 0.819 169 A HN 0.313 nan 8.150 nan 0.000 0.442 170 K N -0.905 118.973 120.400 -0.869 0.000 2.097 170 K HA -0.018 4.303 4.320 0.001 0.000 0.205 170 K C 1.997 178.254 176.600 -0.572 0.000 1.050 170 K CA 1.633 57.286 56.287 -1.056 0.000 0.938 170 K CB -0.241 31.373 32.500 -1.476 0.000 0.718 170 K HN 0.504 nan 8.250 nan 0.000 0.442 171 M N -0.069 119.212 119.600 -0.532 0.000 2.236 171 M HA -0.064 4.417 4.480 0.001 0.000 0.266 171 M C 1.613 177.677 176.300 -0.394 0.000 1.070 171 M CA 1.395 56.459 55.300 -0.394 0.000 1.137 171 M CB 0.184 32.544 32.600 -0.399 0.000 1.378 171 M HN 0.079 nan 8.290 nan 0.000 0.426 172 L N -1.012 119.861 121.223 -0.584 0.000 2.701 172 L HA 0.143 4.484 4.340 0.001 0.000 0.238 172 L C 0.834 177.525 176.870 -0.298 0.000 1.106 172 L CA -0.276 54.191 54.840 -0.622 0.000 0.898 172 L CB 0.021 41.253 42.059 -1.378 0.000 1.188 172 L HN 0.211 nan 8.230 nan 0.000 0.508 173 T N -0.363 114.082 114.554 -0.181 0.000 2.916 173 T HA 0.357 4.708 4.350 0.001 0.000 0.303 173 T C 0.174 174.897 174.700 0.038 0.000 1.025 173 T CA -0.359 61.749 62.100 0.013 0.000 1.142 173 T CB 1.223 70.084 68.868 -0.011 0.000 0.947 173 T HN 0.146 nan 8.240 nan 0.000 0.544 174 R N 1.215 121.764 120.500 0.082 0.000 2.902 174 R HA 0.460 4.801 4.340 0.001 0.000 0.258 174 R C -0.147 176.212 176.300 0.099 0.000 1.071 174 R CA -1.183 54.961 56.100 0.073 0.000 1.024 174 R CB 1.575 31.922 30.300 0.079 0.000 1.184 174 R HN 0.602 nan 8.270 nan 0.000 0.492 175 K N 0.380 120.834 120.400 0.090 0.000 2.489 175 K HA 0.160 4.481 4.320 0.001 0.000 0.278 175 K C 0.210 176.903 176.600 0.155 0.000 1.000 175 K CA 0.326 56.714 56.287 0.168 0.000 1.012 175 K CB 0.601 33.218 32.500 0.195 0.000 0.903 175 K HN 0.737 nan 8.250 nan 0.000 0.485 176 G N 0.040 108.910 108.800 0.117 0.000 2.870 176 G HA2 0.534 4.495 3.960 0.001 0.000 0.299 176 G HA3 0.534 4.495 3.960 0.001 0.000 0.299 176 G C -1.451 173.335 174.900 -0.190 0.000 1.324 176 G CA -0.446 44.642 45.100 -0.021 0.000 0.808 176 G HN 0.463 nan 8.290 nan 0.000 0.535 177 S N -1.796 113.641 115.700 -0.440 0.000 2.537 177 S HA 0.408 4.879 4.470 0.001 0.000 0.271 177 S C 0.260 174.472 174.600 -0.645 0.000 1.148 177 S CA -0.610 57.169 58.200 -0.702 0.000 0.868 177 S CB 1.458 63.892 63.200 -1.277 0.000 1.115 177 S HN 0.491 nan 8.310 nan 0.000 0.461 178 L N 2.913 123.940 121.223 -0.327 0.000 2.418 178 L HA 0.349 4.690 4.340 0.001 0.000 0.218 178 L C 0.071 177.122 176.870 0.302 0.000 1.125 178 L CA 0.311 55.208 54.840 0.096 0.000 0.835 178 L CB -0.426 41.684 42.059 0.085 0.000 0.953 178 L HN 0.875 nan 8.230 nan 0.000 0.454 179 F N -0.164 119.840 119.950 0.089 0.000 3.048 179 F HA -0.369 4.159 4.527 0.002 0.000 0.269 179 F C 1.784 177.653 175.800 0.116 0.000 0.960 179 F CA 0.886 58.945 58.000 0.098 0.000 0.909 179 F CB -2.087 37.026 39.000 0.189 0.000 0.837 179 F HN 0.247 nan 8.300 nan 0.000 0.768 180 Q N 1.512 121.398 119.800 0.143 0.000 2.096 180 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 180 Q C 2.337 178.377 176.000 0.066 0.000 0.982 180 Q CA 2.049 57.906 55.803 0.091 0.000 0.850 180 Q CB -0.058 28.680 28.738 -0.001 0.000 0.901 180 Q HN 0.718 nan 8.270 nan 0.000 0.422 181 N N 0.369 119.091 118.700 0.036 0.000 2.309 181 N HA -0.152 4.588 4.740 0.001 0.000 0.182 181 N C 1.580 177.123 175.510 0.055 0.000 1.018 181 N CA 1.116 54.181 53.050 0.024 0.000 0.876 181 N CB -0.333 38.147 38.487 -0.012 0.000 0.972 181 N HN 0.291 nan 8.380 nan 0.000 0.434 182 I N 1.118 121.753 120.570 0.109 0.000 2.286 182 I HA -0.047 4.124 4.170 0.001 0.000 0.245 182 I C 2.420 178.596 176.117 0.098 0.000 1.104 182 I CA 0.434 61.804 61.300 0.117 0.000 1.397 182 I CB -1.097 37.014 38.000 0.185 0.000 1.072 182 I HN 0.069 nan 8.210 nan 0.000 0.417 183 L N 0.967 122.265 121.223 0.125 0.000 2.131 183 L HA -0.148 4.193 4.340 0.001 0.000 0.210 183 L C 2.775 179.645 176.870 0.001 0.000 1.092 183 L CA 1.203 56.078 54.840 0.059 0.000 0.759 183 L CB -0.612 41.491 42.059 0.074 0.000 0.903 183 L HN 0.187 nan 8.230 nan 0.000 0.435 184 A N -0.062 122.773 122.820 0.025 0.000 1.972 184 A HA -0.179 4.142 4.320 0.001 0.000 0.219 184 A C 2.135 179.737 177.584 0.029 0.000 1.169 184 A CA 1.463 53.511 52.037 0.017 0.000 0.635 184 A CB -0.206 18.809 19.000 0.026 0.000 0.810 184 A HN 0.361 nan 8.150 nan 0.000 0.446 185 K N -0.955 119.464 120.400 0.031 0.000 2.358 185 K HA 0.109 4.430 4.320 0.001 0.000 0.197 185 K C 0.727 177.345 176.600 0.031 0.000 1.025 185 K CA -0.341 55.969 56.287 0.038 0.000 1.104 185 K CB 0.355 32.873 32.500 0.031 0.000 0.855 185 K HN 0.345 nan 8.250 nan 0.000 0.531 186 R N 2.841 123.344 120.500 0.005 0.000 2.490 186 R HA 0.098 4.439 4.340 0.001 0.000 0.280 186 R C -2.323 173.971 176.300 -0.010 0.000 1.077 186 R CA -1.577 54.506 56.100 -0.028 0.000 1.065 186 R CB 0.317 30.565 30.300 -0.088 0.000 1.003 186 R HN -0.141 nan 8.270 nan 0.000 0.470 187 P HA -0.133 nan 4.420 nan 0.000 0.263 187 P C -0.564 176.749 177.300 0.021 0.000 1.168 187 P CA 0.493 63.612 63.100 0.031 0.000 0.759 187 P CB 0.126 31.819 31.700 -0.011 0.000 0.782 188 F N 1.992 121.819 119.950 -0.206 0.000 2.553 188 F HA 0.077 4.605 4.527 0.001 0.000 0.356 188 F C 1.296 176.964 175.800 -0.220 0.000 1.142 188 F CA -0.006 57.847 58.000 -0.245 0.000 1.322 188 F CB -0.732 38.202 39.000 -0.109 0.000 1.126 188 F HN 0.167 nan 8.300 nan 0.000 0.599 189 F N 0.522 120.557 119.950 0.141 0.000 2.572 189 F HA 0.176 4.704 4.527 0.001 0.000 0.370 189 F C 1.071 176.987 175.800 0.195 0.000 1.103 189 F CA -0.663 57.407 58.000 0.117 0.000 1.286 189 F CB -0.125 38.891 39.000 0.027 0.000 1.105 189 F HN 0.403 nan 8.300 nan 0.000 0.583 190 T N -0.248 114.528 114.554 0.369 0.000 2.913 190 T HA 0.287 4.638 4.350 0.001 0.000 0.287 190 T C 0.957 175.799 174.700 0.237 0.000 1.008 190 T CA -0.861 61.386 62.100 0.244 0.000 1.067 190 T CB 1.195 70.161 68.868 0.164 0.000 0.996 190 T HN 0.646 nan 8.240 nan 0.000 0.513 191 K N 0.417 120.914 120.400 0.161 0.000 2.148 191 K HA -0.037 4.284 4.320 0.001 0.000 0.204 191 K C 2.241 178.896 176.600 0.092 0.000 1.050 191 K CA 0.915 57.275 56.287 0.123 0.000 0.942 191 K CB 0.079 32.631 32.500 0.086 0.000 0.724 191 K HN 0.570 nan 8.250 nan 0.000 0.446 192 E N -0.019 120.232 120.200 0.085 0.000 2.216 192 E HA -0.053 4.298 4.350 0.001 0.000 0.192 192 E C 1.771 178.417 176.600 0.076 0.000 0.988 192 E CA 0.855 57.293 56.400 0.064 0.000 0.834 192 E CB 0.153 29.883 29.700 0.049 0.000 0.772 192 E HN 0.409 nan 8.360 nan 0.000 0.479 193 G N -0.046 108.823 108.800 0.115 0.000 2.618 193 G HA2 -0.196 3.765 3.960 0.001 0.000 0.222 193 G HA3 -0.196 3.765 3.960 0.001 0.000 0.222 193 G C 1.356 176.361 174.900 0.174 0.000 1.520 193 G CA 0.270 45.450 45.100 0.133 0.000 0.930 193 G HN 0.205 nan 8.290 nan 0.000 0.547 194 Y N 2.133 122.491 120.300 0.097 0.000 2.114 194 Y HA -0.117 4.433 4.550 0.001 0.000 0.282 194 Y C 2.760 178.741 175.900 0.136 0.000 1.165 194 Y CA 1.876 60.033 58.100 0.094 0.000 1.148 194 Y CB -0.743 37.755 38.460 0.064 0.000 0.972 194 Y HN 0.155 nan 8.280 nan 0.000 0.504 195 G N -1.194 107.606 108.800 0.000 0.000 2.462 195 G HA2 -0.299 3.662 3.960 0.001 0.000 0.220 195 G HA3 -0.299 3.662 3.960 0.001 0.000 0.220 195 G C 1.781 176.636 174.900 -0.075 0.000 1.121 195 G CA 1.404 46.475 45.100 -0.048 0.000 0.758 195 G HN 0.559 nan 8.290 nan 0.000 0.559 196 S N 0.186 115.871 115.700 -0.026 0.000 2.496 196 S HA 0.163 4.634 4.470 0.001 0.000 0.224 196 S C 1.304 175.885 174.600 -0.033 0.000 0.996 196 S CA 0.059 58.247 58.200 -0.019 0.000 0.927 196 S CB -0.438 62.772 63.200 0.015 0.000 0.774 196 S HN 0.587 nan 8.310 nan 0.000 0.524 197 I N -0.730 119.814 120.570 -0.043 0.000 2.720 197 I HA 0.436 4.606 4.170 0.001 0.000 0.287 197 I C -0.165 175.908 176.117 -0.074 0.000 1.090 197 I CA -1.039 60.242 61.300 -0.030 0.000 1.384 197 I CB 0.595 38.608 38.000 0.022 0.000 1.420 197 I HN -0.221 nan 8.210 nan 0.000 0.575 198 K N 4.842 125.182 120.400 -0.100 0.000 2.412 198 K HA 0.268 4.589 4.320 0.001 0.000 0.281 198 K C -0.739 175.766 176.600 -0.157 0.000 1.027 198 K CA 0.092 56.257 56.287 -0.205 0.000 0.989 198 K CB 0.601 32.831 32.500 -0.450 0.000 0.935 198 K HN 0.614 nan 8.250 nan 0.000 0.475 199 K N 3.240 123.589 120.400 -0.085 0.000 2.502 199 K HA 0.407 4.728 4.320 0.001 0.000 0.254 199 K C -0.613 176.074 176.600 0.146 0.000 0.947 199 K CA -0.654 55.723 56.287 0.150 0.000 0.834 199 K CB 1.224 33.806 32.500 0.137 0.000 1.112 199 K HN 0.297 nan 8.250 nan 0.000 0.427 200 I N 2.891 123.626 120.570 0.276 0.000 2.362 200 I HA 0.216 4.387 4.170 0.001 0.000 0.289 200 I C -0.955 175.444 176.117 0.470 0.000 0.994 200 I CA -0.663 60.826 61.300 0.315 0.000 1.158 200 I CB 0.826 38.994 38.000 0.279 0.000 1.315 200 I HN 0.484 nan 8.210 nan 0.000 0.451 201 Y N 6.823 127.299 120.300 0.294 0.000 2.342 201 Y HA 0.667 5.218 4.550 0.001 0.000 0.338 201 Y C -0.782 175.337 175.900 0.367 0.000 0.965 201 Y CA -0.662 57.610 58.100 0.287 0.000 1.159 201 Y CB 1.061 39.568 38.460 0.079 0.000 1.157 201 Y HN 0.292 nan 8.280 nan 0.000 0.486 202 V N 7.405 127.394 119.914 0.125 0.000 2.459 202 V HA 0.452 4.573 4.120 0.001 0.000 0.295 202 V C -0.758 175.416 176.094 0.134 0.000 1.029 202 V CA -0.687 61.734 62.300 0.201 0.000 0.874 202 V CB 0.899 32.768 31.823 0.077 0.000 0.985 202 V HN 0.819 nan 8.190 nan 0.000 0.438 203 W N 2.723 124.009 121.300 -0.024 0.000 3.005 203 W HA 0.700 5.361 4.660 0.001 0.000 0.343 203 W C -1.424 175.107 176.519 0.021 0.000 1.243 203 W CA -1.020 56.316 57.345 -0.014 0.000 1.186 203 W CB 1.376 30.932 29.460 0.159 0.000 1.453 203 W HN 0.561 nan 8.180 nan 0.000 0.575 204 T N 0.949 115.433 114.554 -0.117 0.000 2.876 204 T HA 0.259 4.609 4.350 0.001 0.000 0.289 204 T C 0.412 174.943 174.700 -0.282 0.000 1.014 204 T CA -0.033 61.852 62.100 -0.357 0.000 0.986 204 T CB 1.089 69.850 68.868 -0.179 0.000 1.021 204 T HN 0.419 nan 8.240 nan 0.000 0.458 205 D N 2.807 122.904 120.400 -0.505 0.000 2.363 205 D HA -0.036 4.605 4.640 0.001 0.000 0.226 205 D C 1.164 177.470 176.300 0.011 0.000 1.020 205 D CA 0.556 54.468 54.000 -0.145 0.000 0.892 205 D CB 0.214 40.906 40.800 -0.179 0.000 0.900 205 D HN 0.451 nan 8.370 nan 0.000 0.531 206 Q N 0.141 119.922 119.800 -0.032 0.000 2.320 206 Q HA 0.032 4.372 4.340 0.001 0.000 0.201 206 Q C -0.054 175.964 176.000 0.029 0.000 0.910 206 Q CA 0.063 55.865 55.803 -0.002 0.000 0.946 206 Q CB 0.187 28.905 28.738 -0.034 0.000 1.062 206 Q HN 0.384 nan 8.270 nan 0.000 0.503 207 D N 1.670 122.116 120.400 0.077 0.000 2.371 207 D HA -0.038 4.603 4.640 0.001 0.000 0.256 207 D C 0.537 176.870 176.300 0.056 0.000 1.193 207 D CA 0.237 54.290 54.000 0.089 0.000 0.881 207 D CB 0.913 41.835 40.800 0.203 0.000 1.143 207 D HN -0.071 nan 8.370 nan 0.000 0.473 208 E N 3.411 123.598 120.200 -0.022 0.000 2.489 208 E HA 0.031 4.382 4.350 0.001 0.000 0.193 208 E C 1.076 177.569 176.600 -0.177 0.000 1.057 208 E CA 0.021 56.399 56.400 -0.036 0.000 0.866 208 E CB 0.793 30.482 29.700 -0.018 0.000 0.916 208 E HN 0.642 nan 8.360 nan 0.000 0.500 209 I N -1.615 118.719 120.570 -0.393 0.000 3.873 209 I HA 0.064 4.235 4.170 0.001 0.000 0.284 209 I C -0.288 175.600 176.117 -0.381 0.000 1.186 209 I CA 0.097 60.870 61.300 -0.879 0.000 1.362 209 I CB 0.660 37.979 38.000 -1.135 0.000 1.432 209 I HN -0.237 nan 8.210 nan 0.000 0.454 210 F N 4.307 124.027 119.950 -0.383 0.000 2.541 210 F HA 0.387 4.915 4.527 0.001 0.000 0.351 210 F C 0.281 176.188 175.800 0.179 0.000 1.209 210 F CA -1.048 56.959 58.000 0.013 0.000 1.277 210 F CB -0.543 38.605 39.000 0.247 0.000 1.632 210 F HN -0.070 nan 8.300 nan 0.000 0.619 211 L N 3.937 125.327 121.223 0.278 0.000 2.482 211 L HA 0.025 4.366 4.340 0.001 0.000 0.273 211 L C -0.900 176.171 176.870 0.335 0.000 1.228 211 L CA -1.376 53.625 54.840 0.268 0.000 0.827 211 L CB 0.131 42.318 42.059 0.212 0.000 1.099 211 L HN 0.199 nan 8.230 nan 0.000 0.494 212 P HA -0.216 nan 4.420 nan 0.000 0.216 212 P C 1.297 178.723 177.300 0.210 0.000 1.150 212 P CA 1.178 64.502 63.100 0.374 0.000 0.843 212 P CB 0.149 32.071 31.700 0.370 0.000 0.787 213 E N -1.509 118.804 120.200 0.189 0.000 2.077 213 E HA -0.216 4.135 4.350 0.001 0.000 0.193 213 E C 1.792 178.497 176.600 0.175 0.000 0.989 213 E CA 0.895 57.383 56.400 0.148 0.000 0.800 213 E CB -0.487 29.284 29.700 0.118 0.000 0.746 213 E HN 0.132 nan 8.360 nan 0.000 0.452 214 F N 1.619 121.596 119.950 0.045 0.000 2.163 214 F HA -0.106 4.422 4.527 0.001 0.000 0.297 214 F C 2.248 178.115 175.800 0.111 0.000 1.094 214 F CA 1.494 59.512 58.000 0.031 0.000 1.290 214 F CB -0.168 38.791 39.000 -0.068 0.000 1.017 214 F HN 0.002 nan 8.300 nan 0.000 0.483 215 Q N 0.104 119.863 119.800 -0.068 0.000 2.123 215 Q HA -0.119 4.222 4.340 0.001 0.000 0.199 215 Q C 2.377 178.047 176.000 -0.550 0.000 0.966 215 Q CA 1.591 57.224 55.803 -0.282 0.000 0.845 215 Q CB -0.278 28.404 28.738 -0.092 0.000 0.907 215 Q HN 0.453 nan 8.270 nan 0.000 0.439 216 L N -0.835 120.125 121.223 -0.438 0.000 2.141 216 L HA -0.151 4.190 4.340 0.001 0.000 0.209 216 L C 2.203 178.917 176.870 -0.260 0.000 1.094 216 L CA 0.925 55.533 54.840 -0.387 0.000 0.763 216 L CB -0.432 41.521 42.059 -0.177 0.000 0.908 216 L HN 0.348 nan 8.230 nan 0.000 0.437 217 W N 1.030 122.143 121.300 -0.311 0.000 2.358 217 W HA -0.225 4.436 4.660 0.001 0.000 0.303 217 W C 2.520 178.828 176.519 -0.351 0.000 1.208 217 W CA 1.507 58.691 57.345 -0.268 0.000 1.274 217 W CB -0.060 29.274 29.460 -0.210 0.000 1.138 217 W HN 0.110 nan 8.180 nan 0.000 0.515 218 Q N 0.000 119.519 119.800 -0.468 0.000 2.079 218 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 218 Q C 2.241 177.845 176.000 -0.659 0.000 0.974 218 Q CA 1.941 57.355 55.803 -0.648 0.000 0.840 218 Q CB -0.443 27.968 28.738 -0.546 0.000 0.898 218 Q HN 0.426 nan 8.270 nan 0.000 0.430 219 I N 0.687 120.819 120.570 -0.729 0.000 2.286 219 I HA -0.249 3.922 4.170 0.001 0.000 0.248 219 I C 2.369 178.214 176.117 -0.453 0.000 1.115 219 I CA 1.052 61.948 61.300 -0.674 0.000 1.392 219 I CB -0.103 37.479 38.000 -0.697 0.000 1.065 219 I HN 0.179 nan 8.210 nan 0.000 0.418 220 E N 1.368 121.313 120.200 -0.425 0.000 2.107 220 E HA -0.225 4.125 4.350 0.001 0.000 0.191 220 E C 1.784 178.178 176.600 -0.344 0.000 0.982 220 E CA 1.357 57.559 56.400 -0.330 0.000 0.809 220 E CB -0.226 29.306 29.700 -0.280 0.000 0.756 220 E HN 0.351 nan 8.360 nan 0.000 0.459 221 N N -1.043 117.352 118.700 -0.508 0.000 2.188 221 N HA -0.163 4.578 4.740 0.001 0.000 0.184 221 N C -0.583 174.845 175.510 -0.135 0.000 1.018 221 N CA 0.904 53.694 53.050 -0.432 0.000 0.858 221 N CB 0.042 38.040 38.487 -0.815 0.000 0.989 221 N HN 0.193 nan 8.380 nan 0.000 0.426 222 Y N 0.426 120.526 120.300 -0.334 0.000 2.359 222 Y HA 0.319 4.869 4.550 0.001 0.000 0.336 222 Y C -1.099 174.637 175.900 -0.273 0.000 1.098 222 Y CA -1.286 56.670 58.100 -0.240 0.000 1.272 222 Y CB 0.311 38.655 38.460 -0.194 0.000 1.112 222 Y HN -0.194 nan 8.280 nan 0.000 0.481 223 K N 6.992 127.176 120.400 -0.360 0.000 2.402 223 K HA 0.162 4.483 4.320 0.001 0.000 0.279 223 K C -2.383 173.990 176.600 -0.379 0.000 1.082 223 K CA -0.909 55.176 56.287 -0.338 0.000 1.080 223 K CB 0.313 32.659 32.500 -0.257 0.000 0.899 223 K HN 0.333 nan 8.250 nan 0.000 0.469 224 P HA -0.004 nan 4.420 nan 0.000 0.269 224 P C -0.193 177.027 177.300 -0.134 0.000 1.215 224 P CA -0.243 62.737 63.100 -0.200 0.000 0.780 224 P CB 0.676 32.322 31.700 -0.091 0.000 0.898 225 D N 0.508 120.855 120.400 -0.087 0.000 2.178 225 D HA -0.092 4.549 4.640 0.001 0.000 0.202 225 D C 0.609 176.930 176.300 0.036 0.000 0.974 225 D CA 1.523 55.507 54.000 -0.026 0.000 0.841 225 D CB 0.356 41.153 40.800 -0.005 0.000 0.953 225 D HN 0.179 nan 8.370 nan 0.000 0.478 226 K N 0.408 120.846 120.400 0.063 0.000 2.525 226 K HA 0.356 4.676 4.320 0.001 0.000 0.254 226 K C -1.648 175.003 176.600 0.085 0.000 0.934 226 K CA -0.690 55.631 56.287 0.057 0.000 0.802 226 K CB 2.589 35.183 32.500 0.156 0.000 1.295 226 K HN -0.296 nan 8.250 nan 0.000 0.433 227 V N 4.557 124.473 119.914 0.004 0.000 2.487 227 V HA 0.485 4.606 4.120 0.001 0.000 0.298 227 V C -1.258 174.866 176.094 0.050 0.000 1.028 227 V CA -0.787 61.605 62.300 0.153 0.000 0.860 227 V CB 1.425 33.339 31.823 0.152 0.000 0.991 227 V HN 0.589 nan 8.190 nan 0.000 0.427 228 Y N 3.177 123.644 120.300 0.279 0.000 2.341 228 Y HA 0.515 5.066 4.550 0.001 0.000 0.338 228 Y C 0.210 176.226 175.900 0.193 0.000 0.965 228 Y CA -0.658 57.557 58.100 0.192 0.000 1.108 228 Y CB 1.817 40.354 38.460 0.129 0.000 1.180 228 Y HN 0.468 nan 8.280 nan 0.000 0.458 229 K N 3.483 124.003 120.400 0.200 0.000 2.293 229 K HA 0.579 4.899 4.320 0.001 0.000 0.267 229 K C -1.426 175.102 176.600 -0.120 0.000 1.010 229 K CA -0.527 55.681 56.287 -0.131 0.000 0.875 229 K CB 0.853 33.232 32.500 -0.201 0.000 1.106 229 K HN 0.522 nan 8.250 nan 0.000 0.450 230 V N 4.570 124.376 119.914 -0.179 0.000 2.461 230 V HA 0.116 4.236 4.120 0.001 0.000 0.275 230 V C 0.083 176.066 176.094 -0.184 0.000 1.047 230 V CA -0.606 61.612 62.300 -0.135 0.000 0.955 230 V CB 1.198 32.946 31.823 -0.126 0.000 0.988 230 V HN 0.744 nan 8.190 nan 0.000 0.471 231 E N 3.607 123.733 120.200 -0.125 0.000 2.290 231 E HA 0.497 4.848 4.350 0.001 0.000 0.277 231 E C 0.762 177.305 176.600 -0.095 0.000 1.035 231 E CA 0.978 57.308 56.400 -0.116 0.000 0.873 231 E CB 1.115 30.770 29.700 -0.075 0.000 1.029 231 E HN 1.013 nan 8.360 nan 0.000 0.419 232 G N 2.299 111.042 108.800 -0.096 0.000 2.584 232 G HA2 0.080 4.041 3.960 0.001 0.000 0.229 232 G HA3 0.080 4.041 3.960 0.001 0.000 0.229 232 G C 0.438 175.294 174.900 -0.074 0.000 1.320 232 G CA -0.229 44.829 45.100 -0.069 0.000 0.891 232 G HN 1.180 nan 8.290 nan 0.000 0.573 233 G N -0.875 107.892 108.800 -0.055 0.000 2.598 233 G HA2 0.428 4.389 3.960 0.001 0.000 0.244 233 G HA3 0.428 4.389 3.960 0.001 0.000 0.244 233 G C -0.133 174.738 174.900 -0.049 0.000 1.302 233 G CA 1.174 46.241 45.100 -0.055 0.000 0.903 233 G HN 2.926 nan 8.290 nan 0.000 0.575 234 D N -3.969 116.398 120.400 -0.056 0.000 3.009 234 D HA 0.485 5.126 4.640 0.001 0.000 0.318 234 D C 0.828 177.104 176.300 -0.041 0.000 1.273 234 D CA 0.221 54.199 54.000 -0.037 0.000 1.001 234 D CB -0.120 40.662 40.800 -0.029 0.000 1.411 234 D HN 0.557 nan 8.370 nan 0.000 0.577 235 H N -0.403 118.569 119.070 -0.163 0.000 2.387 235 H HA 0.064 4.620 4.556 0.001 0.000 0.299 235 H C 0.025 175.199 175.328 -0.257 0.000 1.099 235 H CA 1.421 57.333 56.048 -0.227 0.000 1.315 235 H CB 0.214 29.800 29.762 -0.293 0.000 1.380 235 H HN -0.009 nan 8.280 nan 0.000 0.513 236 K N 1.493 121.716 120.400 -0.294 0.000 2.333 236 K HA 0.087 4.408 4.320 0.001 0.000 0.241 236 K C 0.982 177.483 176.600 -0.166 0.000 1.193 236 K CA -0.026 56.056 56.287 -0.342 0.000 1.142 236 K CB -0.205 32.004 32.500 -0.486 0.000 1.731 236 K HN 0.388 nan 8.250 nan 0.000 0.344 237 L N 0.953 122.104 121.223 -0.120 0.000 2.265 237 L HA -0.206 4.135 4.340 0.001 0.000 0.215 237 L C 2.369 179.259 176.870 0.034 0.000 1.117 237 L CA 0.988 55.763 54.840 -0.109 0.000 0.782 237 L CB -0.116 41.756 42.059 -0.312 0.000 0.914 237 L HN 0.441 nan 8.230 nan 0.000 0.441 238 Q N 0.306 120.194 119.800 0.148 0.000 2.488 238 Q HA -0.104 4.237 4.340 0.001 0.000 0.211 238 Q C 1.654 177.627 176.000 -0.046 0.000 0.967 238 Q CA 1.288 57.126 55.803 0.059 0.000 0.926 238 Q CB 0.000 28.688 28.738 -0.084 0.000 0.992 238 Q HN 0.550 nan 8.270 nan 0.000 0.506 239 L N 0.548 121.731 121.223 -0.066 0.000 2.445 239 L HA 0.062 4.402 4.340 0.001 0.000 0.207 239 L C 2.308 179.167 176.870 -0.019 0.000 1.053 239 L CA 1.232 56.049 54.840 -0.040 0.000 0.841 239 L CB -0.267 41.797 42.059 0.008 0.000 1.074 239 L HN 0.202 nan 8.230 nan 0.000 0.479 240 T N -3.584 110.953 114.554 -0.028 0.000 3.054 240 T HA 0.062 4.413 4.350 0.001 0.000 0.259 240 T C 1.103 175.786 174.700 -0.030 0.000 1.092 240 T CA 0.444 62.531 62.100 -0.022 0.000 1.121 240 T CB 0.158 69.009 68.868 -0.029 0.000 0.912 240 T HN -0.053 nan 8.240 nan 0.000 0.489 241 K N 1.199 121.577 120.400 -0.037 0.000 3.165 241 K HA 0.295 4.616 4.320 0.001 0.000 0.206 241 K C 0.798 177.381 176.600 -0.028 0.000 1.123 241 K CA -0.076 56.188 56.287 -0.039 0.000 0.978 241 K CB 0.503 32.967 32.500 -0.060 0.000 0.749 241 K HN 0.228 nan 8.250 nan 0.000 0.454 242 T N 0.625 115.166 114.554 -0.021 0.000 2.699 242 T HA -0.202 4.148 4.350 0.001 0.000 0.268 242 T C 1.818 176.505 174.700 -0.022 0.000 1.036 242 T CA 1.482 63.573 62.100 -0.015 0.000 1.147 242 T CB 0.162 69.014 68.868 -0.027 0.000 0.862 242 T HN 0.372 nan 8.240 nan 0.000 0.446 243 K N 0.953 121.339 120.400 -0.023 0.000 2.057 243 K HA -0.177 4.144 4.320 0.001 0.000 0.207 243 K C 2.112 178.694 176.600 -0.030 0.000 1.049 243 K CA 1.561 57.835 56.287 -0.022 0.000 0.931 243 K CB -0.047 32.444 32.500 -0.015 0.000 0.714 243 K HN 0.208 nan 8.250 nan 0.000 0.440 244 E N 0.814 120.993 120.200 -0.035 0.000 2.106 244 E HA -0.113 4.238 4.350 0.001 0.000 0.192 244 E C 1.906 178.463 176.600 -0.071 0.000 0.984 244 E CA 0.866 57.238 56.400 -0.046 0.000 0.806 244 E CB -0.030 29.643 29.700 -0.046 0.000 0.750 244 E HN 0.289 nan 8.360 nan 0.000 0.458 245 I N 0.696 121.229 120.570 -0.062 0.000 2.315 245 I HA -0.172 3.998 4.170 0.001 0.000 0.248 245 I C 2.165 178.212 176.117 -0.116 0.000 1.117 245 I CA 1.218 62.476 61.300 -0.070 0.000 1.404 245 I CB -1.341 36.674 38.000 0.025 0.000 1.071 245 I HN 0.056 nan 8.210 nan 0.000 0.419 246 A N 0.502 123.263 122.820 -0.098 0.000 1.930 246 A HA -0.195 4.126 4.320 0.001 0.000 0.217 246 A C 2.235 179.770 177.584 -0.083 0.000 1.175 246 A CA 1.391 53.357 52.037 -0.117 0.000 0.627 246 A CB -0.548 18.415 19.000 -0.061 0.000 0.815 246 A HN 0.457 nan 8.150 nan 0.000 0.443 247 E N -0.317 119.848 120.200 -0.058 0.000 2.077 247 E HA -0.164 4.187 4.350 0.001 0.000 0.193 247 E C 1.845 178.397 176.600 -0.080 0.000 0.989 247 E CA 1.306 57.685 56.400 -0.036 0.000 0.800 247 E CB -0.284 29.401 29.700 -0.024 0.000 0.746 247 E HN 0.701 nan 8.360 nan 0.000 0.452 248 I N 0.856 121.316 120.570 -0.182 0.000 2.252 248 I HA -0.269 3.902 4.170 0.001 0.000 0.245 248 I C 2.247 178.212 176.117 -0.252 0.000 1.102 248 I CA 0.955 62.024 61.300 -0.384 0.000 1.385 248 I CB -0.109 37.553 38.000 -0.564 0.000 1.064 248 I HN 0.114 nan 8.210 nan 0.000 0.414 249 L N -0.029 121.076 121.223 -0.197 0.000 2.141 249 L HA -0.216 4.125 4.340 0.001 0.000 0.209 249 L C 2.599 179.497 176.870 0.045 0.000 1.094 249 L CA 0.911 55.658 54.840 -0.155 0.000 0.763 249 L CB -0.508 41.217 42.059 -0.557 0.000 0.908 249 L HN 0.282 nan 8.230 nan 0.000 0.437 250 Q N 0.796 120.623 119.800 0.045 0.000 2.084 250 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 250 Q C 1.962 178.062 176.000 0.167 0.000 0.978 250 Q CA 1.760 57.679 55.803 0.194 0.000 0.844 250 Q CB -0.069 28.781 28.738 0.186 0.000 0.898 250 Q HN 0.422 nan 8.270 nan 0.000 0.426 251 E N -0.976 119.286 120.200 0.104 0.000 2.077 251 E HA -0.149 4.202 4.350 0.001 0.000 0.193 251 E C 1.938 178.637 176.600 0.166 0.000 0.989 251 E CA 1.398 57.872 56.400 0.124 0.000 0.800 251 E CB 0.035 29.819 29.700 0.141 0.000 0.746 251 E HN 0.227 nan 8.360 nan 0.000 0.452 252 V N 1.243 121.280 119.914 0.206 0.000 2.343 252 V HA -0.262 3.859 4.120 0.001 0.000 0.247 252 V C 2.332 178.591 176.094 0.274 0.000 1.051 252 V CA 1.770 64.267 62.300 0.329 0.000 1.036 252 V CB -0.683 31.332 31.823 0.321 0.000 0.654 252 V HN 0.307 nan 8.190 nan 0.000 0.451 253 A N -0.178 122.777 122.820 0.225 0.000 1.933 253 A HA -0.244 4.077 4.320 0.001 0.000 0.218 253 A C 1.896 179.543 177.584 0.106 0.000 1.175 253 A CA 2.019 54.140 52.037 0.140 0.000 0.628 253 A CB -0.510 18.610 19.000 0.199 0.000 0.814 253 A HN 0.547 nan 8.150 nan 0.000 0.444 254 D N -1.323 119.138 120.400 0.102 0.000 2.347 254 D HA 0.010 4.651 4.640 0.001 0.000 0.213 254 D C 1.442 177.724 176.300 -0.030 0.000 0.985 254 D CA 1.358 55.380 54.000 0.038 0.000 0.879 254 D CB 0.056 40.883 40.800 0.045 0.000 0.919 254 D HN 0.434 nan 8.370 nan 0.000 0.526 255 T N -1.079 113.430 114.554 -0.075 0.000 3.042 255 T HA 0.065 4.416 4.350 0.001 0.000 0.245 255 T C 0.026 174.437 174.700 -0.482 0.000 1.029 255 T CA 0.258 62.158 62.100 -0.332 0.000 1.120 255 T CB 0.453 69.017 68.868 -0.508 0.000 0.917 255 T HN -0.004 nan 8.240 nan 0.000 0.467 256 Y N 2.930 123.254 120.300 0.039 0.000 2.350 256 Y HA 0.589 5.140 4.550 0.001 0.000 0.338 256 Y C 0.034 175.934 175.900 0.001 0.000 0.961 256 Y CA -1.816 56.298 58.100 0.024 0.000 1.100 256 Y CB 1.097 39.578 38.460 0.034 0.000 1.179 256 Y HN 0.179 nan 8.280 nan 0.000 0.454 257 N N 0.000 118.776 118.700 0.127 0.000 1.763 257 N HA 0.000 4.741 4.740 0.001 0.000 0.220 257 N CA 0.000 53.089 53.050 0.065 0.000 0.885 257 N CB 0.000 38.505 38.487 0.030 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667