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 2pwy_1_B DATA FIRST_RESID 5 DATA SEQUENCE GPLLLKDRKG RAYLVFPKEG GVFHHHKGSV PHEALLEAGP GGVVRTHLGE DATA SEQUENCE ELSVHRPTLE EYLLHMKRSA TPTYPKDASA MVTLLDLAPG MRVLEAGTGS DATA SEQUENCE GGLTLFLARA VGEKGLVESY EARPHHLAQA ERNVRAFWQV ENVRFHLGKL DATA SEQUENCE EEAELEEAAY DGVALDLMEP WKVLEKAALA LKPDRFLVAY LPNITQVLEL DATA SEQUENCE VRAAEAHPFR LERVLEVGWR EWEVRLPVAH PRFQQVGHTA FLVALRRWKG 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 4.002 3.960 0.071 0.000 0.244 5 G C 0.000 174.897 174.900 -0.005 0.000 0.946 5 G CA 0.000 45.106 45.100 0.010 0.000 0.502 6 P HA 0.572 nan 4.420 nan 0.000 0.274 6 P C -0.476 176.720 177.300 -0.174 0.000 1.237 6 P CA -0.415 62.527 63.100 -0.264 0.000 0.793 6 P CB 0.794 32.281 31.700 -0.356 0.000 0.977 7 L N 1.080 122.158 121.223 -0.241 0.000 2.330 7 L HA 0.570 4.952 4.340 0.071 0.000 0.271 7 L C -0.352 176.421 176.870 -0.161 0.000 1.013 7 L CA -1.115 53.628 54.840 -0.162 0.000 0.816 7 L CB 1.550 43.501 42.059 -0.181 0.000 1.287 7 L HN 0.221 nan 8.230 nan 0.000 0.435 8 L N 2.831 124.006 121.223 -0.080 0.000 2.333 8 L HA 0.548 4.931 4.340 0.071 0.000 0.280 8 L C -0.987 175.857 176.870 -0.043 0.000 1.004 8 L CA -0.076 54.717 54.840 -0.078 0.000 0.820 8 L CB 1.469 43.506 42.059 -0.036 0.000 1.247 8 L HN 0.375 nan 8.230 nan 0.000 0.416 9 L N 5.082 126.243 121.223 -0.103 0.000 2.307 9 L HA 0.570 4.953 4.340 0.071 0.000 0.284 9 L C -0.285 176.615 176.870 0.049 0.000 1.023 9 L CA -0.743 54.058 54.840 -0.064 0.000 0.810 9 L CB 1.348 43.254 42.059 -0.255 0.000 1.231 9 L HN 0.530 nan 8.230 nan 0.000 0.423 10 K N 2.233 122.695 120.400 0.103 0.000 2.292 10 K HA 0.313 4.675 4.320 0.071 0.000 0.257 10 K C -0.933 175.743 176.600 0.127 0.000 0.940 10 K CA -0.784 55.557 56.287 0.089 0.000 0.811 10 K CB 2.329 34.888 32.500 0.097 0.000 1.120 10 K HN 0.622 nan 8.250 nan 0.000 0.428 11 D N 1.160 121.653 120.400 0.154 0.000 2.511 11 D HA 0.168 4.850 4.640 0.071 0.000 0.276 11 D C 1.181 177.542 176.300 0.102 0.000 1.220 11 D CA -0.399 53.695 54.000 0.157 0.000 1.077 11 D CB 0.401 41.343 40.800 0.236 0.000 1.126 11 D HN 0.394 nan 8.370 nan 0.000 0.583 12 R N -0.921 119.635 120.500 0.094 0.000 2.115 12 R HA 0.146 4.529 4.340 0.071 0.000 0.226 12 R C 2.160 178.498 176.300 0.064 0.000 1.100 12 R CA 1.970 58.112 56.100 0.071 0.000 0.980 12 R CB -1.816 28.523 30.300 0.064 0.000 0.875 12 R HN 0.707 nan 8.270 nan 0.000 0.445 13 K N 0.320 120.764 120.400 0.073 0.000 2.627 13 K HA 0.448 4.811 4.320 0.071 0.000 0.212 13 K C 1.703 178.333 176.600 0.050 0.000 1.041 13 K CA 0.727 57.052 56.287 0.063 0.000 1.205 13 K CB -1.271 31.273 32.500 0.072 0.000 0.936 13 K HN 1.446 nan 8.250 nan 0.000 0.489 14 G N -1.661 107.164 108.800 0.042 0.000 2.284 14 G HA2 -0.154 3.848 3.960 0.071 0.000 0.261 14 G HA3 -0.154 3.848 3.960 0.071 0.000 0.261 14 G C 0.835 175.730 174.900 -0.009 0.000 0.997 14 G CA 0.946 46.059 45.100 0.021 0.000 0.621 14 G HN 1.427 nan 8.290 nan 0.000 0.534 15 R N 0.148 120.638 120.500 -0.018 0.000 2.537 15 R HA 0.799 5.181 4.340 0.071 0.000 0.280 15 R C 0.429 176.524 176.300 -0.341 0.000 1.058 15 R CA 1.347 57.365 56.100 -0.136 0.000 1.057 15 R CB 0.257 30.501 30.300 -0.094 0.000 0.973 15 R HN 2.128 nan 8.270 nan 0.000 0.438 16 A N 1.465 123.966 122.820 -0.531 0.000 2.380 16 A HA 0.853 5.215 4.320 0.071 0.000 0.315 16 A C -1.441 175.556 177.584 -0.979 0.000 1.101 16 A CA -0.656 50.970 52.037 -0.685 0.000 0.771 16 A CB 1.278 19.883 19.000 -0.657 0.000 1.287 16 A HN 0.849 nan 8.150 nan 0.000 0.436 17 Y N 0.576 120.725 120.300 -0.251 0.000 2.386 17 Y HA 0.512 5.103 4.550 0.069 0.000 0.334 17 Y C -0.477 175.303 175.900 -0.200 0.000 1.002 17 Y CA -0.760 57.267 58.100 -0.122 0.000 1.068 17 Y CB 1.836 40.304 38.460 0.014 0.000 1.203 17 Y HN 0.573 nan 8.280 nan 0.000 0.443 18 L N 4.294 125.527 121.223 0.017 0.000 2.305 18 L HA 0.687 5.069 4.340 0.071 0.000 0.281 18 L C -0.813 176.014 176.870 -0.072 0.000 1.085 18 L CA -0.368 54.425 54.840 -0.078 0.000 0.813 18 L CB 0.880 42.915 42.059 -0.039 0.000 1.157 18 L HN 0.488 nan 8.230 nan 0.000 0.436 19 V N 5.500 125.259 119.914 -0.259 0.000 2.588 19 V HA 0.418 4.580 4.120 0.071 0.000 0.304 19 V C -0.744 175.109 176.094 -0.402 0.000 1.042 19 V CA -0.516 61.656 62.300 -0.215 0.000 0.877 19 V CB 1.645 33.296 31.823 -0.287 0.000 0.996 19 V HN 0.449 nan 8.190 nan 0.000 0.425 20 F N 5.021 124.960 119.950 -0.017 0.000 2.293 20 F HA 0.491 5.044 4.527 0.043 0.000 0.370 20 F C -2.094 173.683 175.800 -0.037 0.000 1.090 20 F CA -2.342 55.664 58.000 0.011 0.000 1.133 20 F CB 1.123 40.174 39.000 0.085 0.000 1.360 20 F HN 0.306 nan 8.300 nan 0.000 0.489 21 P HA 0.184 nan 4.420 nan 0.000 0.271 21 P C -1.016 176.418 177.300 0.223 0.000 1.220 21 P CA -0.425 62.665 63.100 -0.016 0.000 0.768 21 P CB 0.630 32.294 31.700 -0.060 0.000 0.848 22 K N 0.650 121.307 120.400 0.428 0.000 2.477 22 K HA 0.438 4.801 4.320 0.071 0.000 0.255 22 K C -0.604 176.091 176.600 0.159 0.000 0.952 22 K CA -1.107 55.319 56.287 0.233 0.000 0.826 22 K CB 1.954 34.566 32.500 0.188 0.000 1.331 22 K HN 0.252 nan 8.250 nan 0.000 0.437 23 E N 0.730 120.982 120.200 0.086 0.000 2.465 23 E HA 0.022 4.414 4.350 0.071 0.000 0.260 23 E C 0.533 177.141 176.600 0.013 0.000 0.980 23 E CA 1.385 57.814 56.400 0.048 0.000 0.927 23 E CB -0.040 29.680 29.700 0.033 0.000 0.934 23 E HN 0.862 nan 8.360 nan 0.000 0.459 24 G N 3.099 111.895 108.800 -0.006 0.000 2.166 24 G HA2 -0.275 3.727 3.960 0.071 0.000 0.260 24 G HA3 -0.275 3.727 3.960 0.071 0.000 0.260 24 G C 0.442 175.270 174.900 -0.120 0.000 0.986 24 G CA 0.143 45.216 45.100 -0.044 0.000 0.683 24 G HN 0.818 nan 8.290 nan 0.000 0.527 25 G N -1.274 107.402 108.800 -0.206 0.000 2.503 25 G HA2 0.619 4.622 3.960 0.071 0.000 0.257 25 G HA3 0.619 4.622 3.960 0.071 0.000 0.257 25 G C -0.416 173.999 174.900 -0.807 0.000 1.214 25 G CA 0.167 44.899 45.100 -0.613 0.000 0.839 25 G HN 1.032 nan 8.290 nan 0.000 0.559 26 V N 2.186 121.695 119.914 -0.675 0.000 2.525 26 V HA 0.297 4.459 4.120 0.071 0.000 0.299 26 V C -0.730 175.377 176.094 0.020 0.000 1.034 26 V CA -0.831 61.325 62.300 -0.240 0.000 0.863 26 V CB 1.476 33.221 31.823 -0.132 0.000 0.999 26 V HN 0.720 nan 8.190 nan 0.000 0.423 27 F N 4.247 124.293 119.950 0.159 0.000 2.467 27 F HA 0.626 5.191 4.527 0.063 0.000 0.362 27 F C 0.451 176.256 175.800 0.009 0.000 1.090 27 F CA 0.258 58.347 58.000 0.149 0.000 1.202 27 F CB 0.154 39.224 39.000 0.117 0.000 1.113 27 F HN 0.768 nan 8.300 nan 0.000 0.541 28 H N 2.920 121.538 119.070 -0.753 0.000 2.589 28 H HA 0.765 5.363 4.556 0.071 0.000 0.335 28 H C -0.973 173.797 175.328 -0.930 0.000 1.019 28 H CA -0.303 55.340 56.048 -0.674 0.000 1.213 28 H CB 0.039 nan 29.762 nan 0.000 1.472 28 H HN 1.273 nan 8.280 nan 0.000 0.508 29 H N -1.837 116.752 119.070 -0.802 0.000 2.864 29 H HA 0.680 5.279 4.556 0.071 0.000 0.354 29 H C 1.314 176.482 175.328 -0.267 0.000 1.208 29 H CA 0.625 56.340 56.048 -0.555 0.000 1.191 29 H CB -0.159 nan 29.762 nan 0.000 1.889 29 H HN 1.343 nan 8.280 nan 0.000 0.574 30 H N -0.697 118.279 119.070 -0.158 0.000 2.387 30 H HA 0.080 4.678 4.556 0.071 0.000 0.299 30 H C 2.093 177.387 175.328 -0.056 0.000 1.099 30 H CA 3.014 59.017 56.048 -0.075 0.000 1.315 30 H CB -0.766 nan 29.762 nan 0.000 1.380 30 H HN 1.050 nan 8.280 nan 0.000 0.513 31 K N 0.684 121.052 120.400 -0.053 0.000 2.596 31 K HA 0.571 4.933 4.320 0.071 0.000 0.211 31 K C 1.390 177.977 176.600 -0.022 0.000 1.046 31 K CA 0.890 57.168 56.287 -0.015 0.000 1.202 31 K CB -1.331 nan 32.500 nan 0.000 0.925 31 K HN 1.882 nan 8.250 nan 0.000 0.486 32 G N -0.663 108.096 108.800 -0.069 0.000 2.352 32 G HA2 0.212 4.214 3.960 0.071 0.000 0.324 32 G HA3 0.212 4.214 3.960 0.071 0.000 0.324 32 G C -0.287 174.535 174.900 -0.129 0.000 1.249 32 G CA 0.011 45.071 45.100 -0.067 0.000 1.053 32 G HN 1.445 nan 8.290 nan 0.000 0.492 33 S N -1.792 113.846 115.700 -0.104 0.000 2.570 33 S HA 0.845 5.357 4.470 0.071 0.000 0.286 33 S C -0.960 173.631 174.600 -0.015 0.000 1.099 33 S CA -0.223 57.915 58.200 -0.103 0.000 0.913 33 S CB 2.334 65.450 63.200 -0.140 0.000 1.085 33 S HN 1.801 nan 8.310 nan 0.000 0.480 34 V N 2.317 122.303 119.914 0.119 0.000 2.577 34 V HA 0.506 4.669 4.120 0.071 0.000 0.303 34 V C -2.697 173.486 176.094 0.149 0.000 1.042 34 V CA -2.000 60.376 62.300 0.126 0.000 0.872 34 V CB 1.696 33.623 31.823 0.174 0.000 0.998 34 V HN 0.800 nan 8.190 nan 0.000 0.423 35 P HA 0.153 nan 4.420 nan 0.000 0.268 35 P C 0.704 178.116 177.300 0.187 0.000 1.205 35 P CA 0.188 63.335 63.100 0.079 0.000 0.771 35 P CB 0.370 32.087 31.700 0.029 0.000 0.858 36 H N 1.348 120.443 119.070 0.042 0.000 2.456 36 H HA -0.161 4.418 4.556 0.040 0.000 0.296 36 H C 2.053 177.390 175.328 0.016 0.000 1.079 36 H CA 1.159 57.228 56.048 0.036 0.000 1.322 36 H CB 0.154 29.947 29.762 0.051 0.000 1.388 36 H HN 0.535 nan 8.280 nan 0.000 0.538 37 E N 1.372 121.655 120.200 0.138 0.000 2.110 37 E HA -0.078 4.315 4.350 0.071 0.000 0.193 37 E C 2.262 178.889 176.600 0.045 0.000 0.988 37 E CA 0.938 57.381 56.400 0.071 0.000 0.804 37 E CB -0.645 29.085 29.700 0.049 0.000 0.745 37 E HN 0.577 nan 8.360 nan 0.000 0.458 38 A N 0.357 123.205 122.820 0.048 0.000 1.930 38 A HA 0.081 4.443 4.320 0.071 0.000 0.217 38 A C 2.494 180.081 177.584 0.004 0.000 1.175 38 A CA 1.393 53.446 52.037 0.027 0.000 0.627 38 A CB -0.325 18.695 19.000 0.034 0.000 0.815 38 A HN 0.464 nan 8.150 nan 0.000 0.443 39 L N -0.753 120.471 121.223 0.001 0.000 2.056 39 L HA -0.155 4.227 4.340 0.071 0.000 0.207 39 L C 2.526 179.365 176.870 -0.052 0.000 1.078 39 L CA 0.997 55.808 54.840 -0.050 0.000 0.749 39 L CB -0.634 41.370 42.059 -0.091 0.000 0.901 39 L HN 0.345 nan 8.230 nan 0.000 0.433 40 L N 0.249 121.456 121.223 -0.026 0.000 2.083 40 L HA -0.199 4.184 4.340 0.071 0.000 0.209 40 L C 3.119 179.975 176.870 -0.023 0.000 1.083 40 L CA 1.698 56.524 54.840 -0.024 0.000 0.752 40 L CB -0.949 41.110 42.059 -0.001 0.000 0.899 40 L HN 0.380 nan 8.230 nan 0.000 0.433 41 E N 0.278 120.469 120.200 -0.014 0.000 2.347 41 E HA 0.006 4.398 4.350 0.071 0.000 0.196 41 E C 2.192 178.778 176.600 -0.024 0.000 1.008 41 E CA 0.975 57.367 56.400 -0.013 0.000 0.852 41 E CB -0.530 29.168 29.700 -0.003 0.000 0.783 41 E HN 0.567 nan 8.360 nan 0.000 0.505 42 A N 0.040 122.839 122.820 -0.036 0.000 1.969 42 A HA 0.424 4.787 4.320 0.071 0.000 0.218 42 A C 2.020 179.570 177.584 -0.058 0.000 1.169 42 A CA 1.518 53.526 52.037 -0.049 0.000 0.635 42 A CB -0.826 18.133 19.000 -0.069 0.000 0.810 42 A HN 1.762 nan 8.150 nan 0.000 0.445 43 G N -1.684 107.081 108.800 -0.059 0.000 2.829 43 G HA2 -0.033 3.969 3.960 0.071 0.000 0.628 43 G HA3 -0.033 3.969 3.960 0.071 0.000 0.628 43 G C -3.005 171.847 174.900 -0.079 0.000 1.412 43 G CA -0.428 44.638 45.100 -0.057 0.000 0.864 43 G HN 0.342 nan 8.290 nan 0.000 0.544 44 P HA 0.422 nan 4.420 nan 0.000 0.270 44 P C 0.936 178.194 177.300 -0.070 0.000 1.242 44 P CA 1.686 64.751 63.100 -0.058 0.000 0.768 44 P CB 0.754 32.444 31.700 -0.017 0.000 0.820 45 G N 2.328 111.032 108.800 -0.160 0.000 2.159 45 G HA2 -0.152 3.850 3.960 0.071 0.000 0.256 45 G HA3 -0.152 3.850 3.960 0.071 0.000 0.256 45 G C 0.557 175.369 174.900 -0.146 0.000 0.977 45 G CA -0.233 44.779 45.100 -0.147 0.000 0.652 45 G HN 0.865 nan 8.290 nan 0.000 0.531 46 G N -1.015 107.688 108.800 -0.161 0.000 2.572 46 G HA2 0.726 4.729 3.960 0.071 0.000 0.261 46 G HA3 0.726 4.729 3.960 0.071 0.000 0.261 46 G C 0.239 175.065 174.900 -0.123 0.000 1.197 46 G CA 0.284 45.319 45.100 -0.110 0.000 0.870 46 G HN 1.556 nan 8.290 nan 0.000 0.548 47 V N -1.307 118.564 119.914 -0.071 0.000 2.715 47 V HA 0.840 5.003 4.120 0.071 0.000 0.310 47 V C 0.171 176.246 176.094 -0.033 0.000 1.054 47 V CA -0.902 61.366 62.300 -0.053 0.000 0.928 47 V CB 1.094 32.904 31.823 -0.022 0.000 1.007 47 V HN 1.071 nan 8.190 nan 0.000 0.437 48 V N -0.038 119.861 119.914 -0.024 0.000 2.960 48 V HA 1.085 5.247 4.120 0.071 0.000 0.315 48 V C -0.031 176.078 176.094 0.025 0.000 1.087 48 V CA -0.394 61.906 62.300 0.001 0.000 0.982 48 V CB 1.501 33.322 31.823 -0.004 0.000 1.039 48 V HN 1.614 nan 8.190 nan 0.000 0.437 49 R N 0.547 121.075 120.500 0.046 0.000 2.561 49 R HA 0.826 5.208 4.340 0.071 0.000 0.297 49 R C 0.197 176.555 176.300 0.095 0.000 0.969 49 R CA -0.101 56.038 56.100 0.065 0.000 0.879 49 R CB 0.807 31.143 30.300 0.060 0.000 1.178 49 R HN 1.617 nan 8.270 nan 0.000 0.445 50 T N -1.422 113.189 114.554 0.096 0.000 2.813 50 T HA 0.127 4.520 4.350 0.071 0.000 0.297 50 T C 0.819 175.631 174.700 0.187 0.000 1.036 50 T CA 0.068 62.229 62.100 0.102 0.000 1.044 50 T CB 0.558 69.467 68.868 0.068 0.000 0.993 50 T HN 0.629 nan 8.240 nan 0.000 0.535 51 H N 0.470 119.551 119.070 0.018 0.000 2.456 51 H HA 0.100 4.700 4.556 0.074 0.000 0.296 51 H C 1.726 177.059 175.328 0.009 0.000 1.079 51 H CA 1.047 57.102 56.048 0.011 0.000 1.322 51 H CB -0.448 29.317 29.762 0.005 0.000 1.388 51 H HN 0.472 nan 8.280 nan 0.000 0.538 52 L N -1.296 120.007 121.223 0.133 0.000 2.554 52 L HA 0.120 4.503 4.340 0.071 0.000 0.226 52 L C 1.459 178.364 176.870 0.058 0.000 1.137 52 L CA 0.738 55.621 54.840 0.073 0.000 0.863 52 L CB 0.073 42.161 42.059 0.047 0.000 0.985 52 L HN 0.484 nan 8.230 nan 0.000 0.451 53 G N -0.545 108.295 108.800 0.067 0.000 2.163 53 G HA2 -0.259 3.744 3.960 0.071 0.000 0.213 53 G HA3 -0.259 3.744 3.960 0.071 0.000 0.213 53 G C 0.126 175.059 174.900 0.056 0.000 0.991 53 G CA 0.131 45.263 45.100 0.054 0.000 0.653 53 G HN 0.439 nan 8.290 nan 0.000 0.518 54 E N 0.737 120.975 120.200 0.063 0.000 2.299 54 E HA 0.560 4.952 4.350 0.071 0.000 0.272 54 E C 0.099 176.741 176.600 0.070 0.000 1.043 54 E CA 0.402 56.843 56.400 0.068 0.000 0.895 54 E CB 0.520 30.265 29.700 0.073 0.000 1.011 54 E HN 0.682 nan 8.360 nan 0.000 0.432 55 E N 2.188 122.427 120.200 0.065 0.000 2.200 55 E HA 0.491 4.884 4.350 0.071 0.000 0.283 55 E C -0.965 175.672 176.600 0.061 0.000 1.015 55 E CA -0.340 56.093 56.400 0.055 0.000 0.819 55 E CB 0.534 30.261 29.700 0.045 0.000 1.081 55 E HN 0.577 nan 8.360 nan 0.000 0.397 56 L N 3.690 124.939 121.223 0.042 0.000 2.385 56 L HA 0.352 4.735 4.340 0.071 0.000 0.273 56 L C -0.210 176.652 176.870 -0.013 0.000 0.990 56 L CA -0.895 53.965 54.840 0.033 0.000 0.821 56 L CB 2.020 44.086 42.059 0.011 0.000 1.279 56 L HN 0.535 nan 8.230 nan 0.000 0.412 57 S N 1.900 117.599 115.700 -0.002 0.000 2.585 57 S HA 0.726 5.239 4.470 0.071 0.000 0.277 57 S C -0.376 174.066 174.600 -0.263 0.000 1.241 57 S CA -0.744 57.395 58.200 -0.102 0.000 1.041 57 S CB 1.870 65.085 63.200 0.025 0.000 0.987 57 S HN 0.261 nan 8.310 nan 0.000 0.512 58 V N 4.182 123.803 119.914 -0.488 0.000 2.459 58 V HA 0.544 4.706 4.120 0.071 0.000 0.295 58 V C -0.368 175.325 176.094 -0.670 0.000 1.029 58 V CA -0.501 61.544 62.300 -0.424 0.000 0.874 58 V CB 0.901 32.578 31.823 -0.243 0.000 0.985 58 V HN 0.953 nan 8.190 nan 0.000 0.438 59 H N 2.524 121.552 119.070 -0.070 0.000 2.961 59 H HA 0.652 5.250 4.556 0.070 0.000 0.371 59 H C 0.121 175.418 175.328 -0.052 0.000 1.190 59 H CA -0.724 55.294 56.048 -0.050 0.000 1.138 59 H CB 1.854 31.592 29.762 -0.039 0.000 1.816 59 H HN 0.690 nan 8.280 nan 0.000 0.551 60 R N 2.337 122.893 120.500 0.093 0.000 2.298 60 R HA 0.338 4.720 4.340 0.071 0.000 0.310 60 R C -2.610 173.753 176.300 0.104 0.000 1.068 60 R CA -1.635 54.497 56.100 0.054 0.000 0.957 60 R CB -0.913 29.392 30.300 0.009 0.000 1.003 60 R HN 0.397 nan 8.270 nan 0.000 0.454 61 P HA 0.103 nan 4.420 nan 0.000 0.271 61 P C 0.115 177.558 177.300 0.238 0.000 1.216 61 P CA -0.013 63.190 63.100 0.171 0.000 0.776 61 P CB 1.002 32.835 31.700 0.220 0.000 0.881 62 T N 0.035 114.685 114.554 0.161 0.000 2.748 62 T HA 0.024 4.417 4.350 0.071 0.000 0.304 62 T C 1.287 176.096 174.700 0.181 0.000 1.041 62 T CA -0.601 61.602 62.100 0.172 0.000 1.033 62 T CB 0.228 69.155 68.868 0.099 0.000 0.995 62 T HN 0.189 nan 8.240 nan 0.000 0.536 63 L N 0.573 121.877 121.223 0.134 0.000 2.042 63 L HA -0.015 4.367 4.340 0.071 0.000 0.210 63 L C 2.701 179.550 176.870 -0.034 0.000 1.076 63 L CA 2.188 56.961 54.840 -0.113 0.000 0.749 63 L CB -1.254 40.636 42.059 -0.281 0.000 0.893 63 L HN 0.999 nan 8.230 nan 0.000 0.432 64 E N -0.458 119.797 120.200 0.093 0.000 2.049 64 E HA -0.296 4.096 4.350 0.071 0.000 0.198 64 E C 1.990 178.653 176.600 0.105 0.000 1.007 64 E CA 1.887 58.390 56.400 0.172 0.000 0.809 64 E CB -0.164 29.669 29.700 0.223 0.000 0.749 64 E HN 0.676 nan 8.360 nan 0.000 0.450 65 E N -0.612 119.658 120.200 0.117 0.000 2.051 65 E HA -0.225 4.168 4.350 0.071 0.000 0.192 65 E C 1.935 178.648 176.600 0.187 0.000 0.991 65 E CA 1.364 57.867 56.400 0.172 0.000 0.799 65 E CB -0.296 29.475 29.700 0.119 0.000 0.748 65 E HN 0.363 nan 8.360 nan 0.000 0.449 66 Y N 1.095 121.342 120.300 -0.088 0.000 2.097 66 Y HA -0.262 4.327 4.550 0.065 0.000 0.282 66 Y C 2.089 177.887 175.900 -0.170 0.000 1.152 66 Y CA 1.314 59.286 58.100 -0.214 0.000 1.136 66 Y CB -0.373 37.652 38.460 -0.726 0.000 0.975 66 Y HN -0.024 nan 8.280 nan 0.000 0.498 67 L N -0.082 121.052 121.223 -0.150 0.000 2.021 67 L HA -0.292 4.090 4.340 0.071 0.000 0.215 67 L C 2.350 179.048 176.870 -0.286 0.000 1.074 67 L CA 1.865 56.585 54.840 -0.201 0.000 0.760 67 L CB -0.840 41.184 42.059 -0.060 0.000 0.889 67 L HN 0.310 nan 8.230 nan 0.000 0.433 68 L N -1.948 119.117 121.223 -0.264 0.000 2.376 68 L HA -0.153 4.230 4.340 0.071 0.000 0.219 68 L C 1.884 178.379 176.870 -0.626 0.000 1.133 68 L CA 0.661 55.237 54.840 -0.440 0.000 0.816 68 L CB -0.429 41.367 42.059 -0.439 0.000 0.933 68 L HN 0.432 nan 8.230 nan 0.000 0.449 69 H N -1.370 117.577 119.070 -0.205 0.000 3.058 69 H HA 0.218 4.816 4.556 0.071 0.000 0.258 69 H C 0.942 176.155 175.328 -0.192 0.000 1.015 69 H CA -0.231 55.717 56.048 -0.165 0.000 1.210 69 H CB 0.286 29.976 29.762 -0.120 0.000 1.481 69 H HN 0.284 nan 8.280 nan 0.000 0.492 70 M N 1.047 120.477 119.600 -0.284 0.000 2.250 70 M HA 0.133 4.656 4.480 0.071 0.000 0.325 70 M C 0.479 176.685 176.300 -0.157 0.000 1.084 70 M CA 0.087 55.194 55.300 -0.321 0.000 1.161 70 M CB 1.121 33.283 32.600 -0.728 0.000 1.481 70 M HN -0.170 nan 8.290 nan 0.000 0.449 71 K N 2.120 122.480 120.400 -0.067 0.000 2.489 71 K HA 0.089 4.452 4.320 0.071 0.000 0.278 71 K C -0.943 175.594 176.600 -0.104 0.000 1.000 71 K CA 0.307 56.560 56.287 -0.057 0.000 1.012 71 K CB 0.539 33.020 32.500 -0.032 0.000 0.903 71 K HN 0.793 nan 8.250 nan 0.000 0.485 72 R N 2.541 122.976 120.500 -0.108 0.000 2.599 72 R HA 0.171 4.554 4.340 0.071 0.000 0.295 72 R C 0.562 176.769 176.300 -0.155 0.000 0.963 72 R CA -0.712 55.303 56.100 -0.143 0.000 0.883 72 R CB 1.852 32.060 30.300 -0.153 0.000 1.171 72 R HN 0.827 nan 8.270 nan 0.000 0.450 73 S N 1.798 117.365 115.700 -0.221 0.000 2.288 73 S HA 0.159 4.671 4.470 0.071 0.000 0.191 73 S C 0.956 175.323 174.600 -0.389 0.000 1.028 73 S CA -0.004 57.980 58.200 -0.359 0.000 1.030 73 S CB -0.261 62.600 63.200 -0.565 0.000 0.932 73 S HN 0.659 nan 8.310 nan 0.000 0.463 74 A N 2.098 124.629 122.820 -0.483 0.000 2.322 74 A HA 0.552 4.915 4.320 0.071 0.000 0.269 74 A C 0.252 177.731 177.584 -0.175 0.000 1.094 74 A CA -0.503 51.377 52.037 -0.262 0.000 0.807 74 A CB -0.285 18.609 19.000 -0.177 0.000 1.047 74 A HN 0.454 nan 8.150 nan 0.000 0.487 75 T N 4.576 119.059 114.554 -0.118 0.000 2.867 75 T HA 0.327 4.719 4.350 0.071 0.000 0.297 75 T C -1.949 172.644 174.700 -0.178 0.000 0.989 75 T CA -0.132 61.885 62.100 -0.139 0.000 1.159 75 T CB -0.149 68.676 68.868 -0.072 0.000 0.928 75 T HN 0.597 nan 8.240 nan 0.000 0.538 76 P HA 0.170 nan 4.420 nan 0.000 0.274 76 P C -0.192 176.876 177.300 -0.387 0.000 1.237 76 P CA -0.564 62.361 63.100 -0.292 0.000 0.793 76 P CB 0.266 31.789 31.700 -0.294 0.000 0.977 77 T N 1.654 115.947 114.554 -0.436 0.000 2.905 77 T HA 0.003 4.396 4.350 0.071 0.000 0.299 77 T C 0.193 174.611 174.700 -0.469 0.000 1.024 77 T CA 0.633 62.358 62.100 -0.626 0.000 1.151 77 T CB -0.598 67.808 68.868 -0.770 0.000 0.987 77 T HN 0.146 nan 8.240 nan 0.000 0.535 78 Y N 3.838 123.936 120.300 -0.336 0.000 2.497 78 Y HA 0.129 4.723 4.550 0.073 0.000 0.334 78 Y C -1.141 174.488 175.900 -0.451 0.000 1.199 78 Y CA -1.881 56.036 58.100 -0.305 0.000 1.425 78 Y CB 0.201 38.517 38.460 -0.239 0.000 1.291 78 Y HN 0.553 nan 8.280 nan 0.000 0.562 79 P HA -0.284 nan 4.420 nan 0.000 0.216 79 P C 1.131 178.027 177.300 -0.672 0.000 1.154 79 P CA 2.518 65.367 63.100 -0.418 0.000 0.865 79 P CB 0.121 31.768 31.700 -0.088 0.000 0.789 80 K N -0.886 118.955 120.400 -0.931 0.000 2.147 80 K HA -0.164 4.199 4.320 0.071 0.000 0.205 80 K C 1.274 177.454 176.600 -0.700 0.000 1.049 80 K CA 1.825 57.218 56.287 -1.490 0.000 0.936 80 K CB -0.756 30.651 32.500 -1.822 0.000 0.722 80 K HN 0.117 nan 8.250 nan 0.000 0.446 81 D N 1.270 121.385 120.400 -0.475 0.000 2.162 81 D HA 0.004 4.686 4.640 0.071 0.000 0.205 81 D C 2.115 178.213 176.300 -0.337 0.000 0.964 81 D CA 1.265 55.107 54.000 -0.262 0.000 0.847 81 D CB -0.099 40.699 40.800 -0.004 0.000 0.988 81 D HN 0.375 nan 8.370 nan 0.000 0.480 82 A N 0.957 123.429 122.820 -0.580 0.000 1.902 82 A HA -0.170 4.192 4.320 0.071 0.000 0.217 82 A C 2.342 179.579 177.584 -0.578 0.000 1.181 82 A CA 1.976 53.564 52.037 -0.748 0.000 0.623 82 A CB -0.665 17.505 19.000 -1.383 0.000 0.818 82 A HN 0.202 nan 8.150 nan 0.000 0.443 83 S N -0.306 115.075 115.700 -0.532 0.000 2.353 83 S HA -0.123 4.390 4.470 0.071 0.000 0.222 83 S C 2.212 176.811 174.600 -0.001 0.000 1.035 83 S CA 1.870 60.036 58.200 -0.056 0.000 1.025 83 S CB -0.530 62.761 63.200 0.152 0.000 0.902 83 S HN 0.865 nan 8.310 nan 0.000 0.440 84 A N 1.248 124.040 122.820 -0.047 0.000 1.933 84 A HA -0.015 4.347 4.320 0.071 0.000 0.218 84 A C 2.283 179.845 177.584 -0.038 0.000 1.175 84 A CA 1.669 53.699 52.037 -0.011 0.000 0.628 84 A CB -0.669 18.321 19.000 -0.018 0.000 0.814 84 A HN 0.642 nan 8.150 nan 0.000 0.444 85 M N -0.766 118.789 119.600 -0.076 0.000 2.108 85 M HA -0.151 4.371 4.480 0.071 0.000 0.261 85 M C 2.110 178.386 176.300 -0.040 0.000 1.066 85 M CA 1.463 56.726 55.300 -0.062 0.000 1.107 85 M CB -0.497 32.049 32.600 -0.090 0.000 1.356 85 M HN 0.260 nan 8.290 nan 0.000 0.406 86 V N 0.045 119.947 119.914 -0.019 0.000 2.332 86 V HA -0.271 3.892 4.120 0.071 0.000 0.248 86 V C 2.294 178.394 176.094 0.010 0.000 1.055 86 V CA 2.289 64.603 62.300 0.023 0.000 1.038 86 V CB -1.006 30.868 31.823 0.085 0.000 0.651 86 V HN 0.524 nan 8.190 nan 0.000 0.450 87 T N 0.221 114.777 114.554 0.003 0.000 2.777 87 T HA -0.069 4.324 4.350 0.071 0.000 0.266 87 T C 1.860 176.510 174.700 -0.084 0.000 1.040 87 T CA 1.358 63.448 62.100 -0.015 0.000 1.141 87 T CB -0.248 68.624 68.868 0.007 0.000 0.868 87 T HN 0.308 nan 8.240 nan 0.000 0.444 88 L N 0.403 121.558 121.223 -0.114 0.000 2.141 88 L HA 0.051 4.433 4.340 0.071 0.000 0.209 88 L C 2.217 178.884 176.870 -0.339 0.000 1.094 88 L CA 0.880 55.575 54.840 -0.241 0.000 0.763 88 L CB -0.481 41.474 42.059 -0.173 0.000 0.908 88 L HN 0.236 nan 8.230 nan 0.000 0.437 89 L N -0.583 120.558 121.223 -0.136 0.000 2.478 89 L HA -0.095 4.287 4.340 0.071 0.000 0.223 89 L C 0.487 177.367 176.870 0.018 0.000 1.140 89 L CA 0.242 55.069 54.840 -0.021 0.000 0.842 89 L CB -0.403 41.677 42.059 0.036 0.000 0.953 89 L HN 0.290 nan 8.230 nan 0.000 0.452 90 D N 0.611 120.988 120.400 -0.038 0.000 2.699 90 D HA -0.211 4.471 4.640 0.071 0.000 0.239 90 D C -0.282 176.052 176.300 0.056 0.000 1.136 90 D CA 0.424 54.431 54.000 0.012 0.000 0.668 90 D CB -0.979 39.848 40.800 0.045 0.000 1.060 90 D HN 0.139 nan 8.370 nan 0.000 0.429 91 L N 0.028 121.281 121.223 0.049 0.000 2.319 91 L HA 0.601 4.983 4.340 0.071 0.000 0.280 91 L C 1.076 177.978 176.870 0.053 0.000 1.099 91 L CA -0.050 54.827 54.840 0.060 0.000 0.828 91 L CB 1.074 43.167 42.059 0.057 0.000 1.150 91 L HN 0.280 nan 8.230 nan 0.000 0.442 92 A N 5.625 128.479 122.820 0.056 0.000 2.350 92 A HA 0.839 5.201 4.320 0.071 0.000 0.318 92 A C -2.574 175.040 177.584 0.050 0.000 1.132 92 A CA -1.896 50.171 52.037 0.050 0.000 0.811 92 A CB 1.080 20.109 19.000 0.048 0.000 1.313 92 A HN 0.428 nan 8.150 nan 0.000 0.454 93 P HA 0.257 nan 4.420 nan 0.000 0.264 93 P C 0.994 178.321 177.300 0.045 0.000 1.183 93 P CA 2.237 65.367 63.100 0.050 0.000 0.763 93 P CB 0.563 32.291 31.700 0.046 0.000 0.807 94 G N 1.538 110.367 108.800 0.047 0.000 2.217 94 G HA2 -0.273 3.730 3.960 0.071 0.000 0.246 94 G HA3 -0.273 3.730 3.960 0.071 0.000 0.246 94 G C 0.293 175.214 174.900 0.035 0.000 0.990 94 G CA -0.172 44.950 45.100 0.037 0.000 0.627 94 G HN 0.444 nan 8.290 nan 0.000 0.522 95 M N 0.029 119.656 119.600 0.046 0.000 2.198 95 M HA 0.390 4.912 4.480 0.071 0.000 0.315 95 M C 0.847 177.179 176.300 0.053 0.000 1.134 95 M CA -0.008 55.322 55.300 0.050 0.000 1.171 95 M CB 0.758 33.399 32.600 0.067 0.000 1.413 95 M HN 0.216 nan 8.290 nan 0.000 0.467 96 R N 1.323 121.855 120.500 0.053 0.000 2.360 96 R HA 0.580 4.962 4.340 0.071 0.000 0.318 96 R C -1.914 174.507 176.300 0.201 0.000 0.950 96 R CA -0.414 55.728 56.100 0.069 0.000 0.837 96 R CB 1.407 31.657 30.300 -0.083 0.000 1.165 96 R HN 0.588 nan 8.270 nan 0.000 0.458 97 V N 6.524 126.576 119.914 0.229 0.000 2.495 97 V HA 0.443 4.606 4.120 0.071 0.000 0.298 97 V C -1.073 175.166 176.094 0.242 0.000 1.031 97 V CA -1.012 61.428 62.300 0.234 0.000 0.871 97 V CB 1.765 33.666 31.823 0.129 0.000 0.988 97 V HN 0.717 nan 8.190 nan 0.000 0.432 98 L N 6.026 127.331 121.223 0.137 0.000 2.312 98 L HA 0.631 5.014 4.340 0.071 0.000 0.281 98 L C -0.218 176.658 176.870 0.011 0.000 1.070 98 L CA 0.598 55.413 54.840 -0.042 0.000 0.805 98 L CB 1.289 43.094 42.059 -0.424 0.000 1.174 98 L HN 0.864 nan 8.230 nan 0.000 0.434 99 E N 3.821 124.062 120.200 0.067 0.000 2.292 99 E HA 0.787 5.180 4.350 0.071 0.000 0.272 99 E C -1.962 174.700 176.600 0.102 0.000 0.881 99 E CA -0.867 55.568 56.400 0.059 0.000 0.754 99 E CB 1.886 31.618 29.700 0.054 0.000 1.201 99 E HN 0.833 nan 8.360 nan 0.000 0.425 100 A N 2.457 125.304 122.820 0.045 0.000 2.547 100 A HA 0.706 5.069 4.320 0.071 0.000 0.297 100 A C -0.551 177.040 177.584 0.013 0.000 1.056 100 A CA -0.214 51.859 52.037 0.059 0.000 0.688 100 A CB 1.655 20.673 19.000 0.030 0.000 1.282 100 A HN 0.581 nan 8.150 nan 0.000 0.400 101 G N 0.006 108.822 108.800 0.026 0.000 2.400 101 G HA2 0.464 4.466 3.960 0.071 0.000 0.301 101 G HA3 0.464 4.466 3.960 0.071 0.000 0.301 101 G C 0.720 175.666 174.900 0.076 0.000 1.154 101 G CA 0.449 45.591 45.100 0.069 0.000 0.852 101 G HN 0.771 nan 8.290 nan 0.000 0.511 102 T N 1.116 115.741 114.554 0.118 0.000 2.699 102 T HA -0.032 4.361 4.350 0.071 0.000 0.268 102 T C 2.227 176.974 174.700 0.079 0.000 1.036 102 T CA 2.172 64.349 62.100 0.129 0.000 1.147 102 T CB -0.783 68.209 68.868 0.206 0.000 0.862 102 T HN 1.710 nan 8.240 nan 0.000 0.446 103 G N 0.783 109.633 108.800 0.083 0.000 2.675 103 G HA2 -0.350 3.653 3.960 0.071 0.000 0.312 103 G HA3 -0.350 3.653 3.960 0.071 0.000 0.312 103 G C 1.180 176.059 174.900 -0.035 0.000 1.186 103 G CA 0.611 45.730 45.100 0.032 0.000 0.965 103 G HN 0.523 nan 8.290 nan 0.000 0.548 104 S N 1.279 116.936 115.700 -0.072 0.000 2.539 104 S HA 0.445 4.958 4.470 0.071 0.000 0.221 104 S C 1.647 176.232 174.600 -0.024 0.000 0.987 104 S CA 1.347 59.496 58.200 -0.084 0.000 0.929 104 S CB 0.628 63.744 63.200 -0.140 0.000 0.832 104 S HN 2.459 nan 8.310 nan 0.000 0.492 105 G N 1.157 109.969 108.800 0.020 0.000 2.141 105 G HA2 -0.243 3.760 3.960 0.071 0.000 0.242 105 G HA3 -0.243 3.760 3.960 0.071 0.000 0.242 105 G C 0.861 175.796 174.900 0.058 0.000 0.982 105 G CA 0.325 45.478 45.100 0.088 0.000 0.662 105 G HN 0.595 nan 8.290 nan 0.000 0.527 106 G N 0.391 109.183 108.800 -0.013 0.000 2.434 106 G HA2 0.087 4.089 3.960 0.071 0.000 0.214 106 G HA3 0.087 4.089 3.960 0.071 0.000 0.214 106 G C 1.724 176.656 174.900 0.054 0.000 1.202 106 G CA 1.558 46.651 45.100 -0.012 0.000 0.788 106 G HN 0.995 nan 8.290 nan 0.000 0.539 107 L N 1.273 122.462 121.223 -0.056 0.000 2.079 107 L HA -0.030 4.352 4.340 0.071 0.000 0.210 107 L C 2.924 179.814 176.870 0.034 0.000 1.081 107 L CA 2.550 57.357 54.840 -0.056 0.000 0.752 107 L CB -1.038 40.922 42.059 -0.166 0.000 0.896 107 L HN 0.239 nan 8.230 nan 0.000 0.433 108 T N -0.088 114.481 114.554 0.025 0.000 2.665 108 T HA -0.256 4.136 4.350 0.071 0.000 0.268 108 T C 1.968 176.644 174.700 -0.040 0.000 1.035 108 T CA 2.074 64.183 62.100 0.017 0.000 1.151 108 T CB -0.467 68.449 68.868 0.081 0.000 0.862 108 T HN 0.335 nan 8.240 nan 0.000 0.438 109 L N -0.611 120.597 121.223 -0.026 0.000 2.046 109 L HA -0.049 4.333 4.340 0.071 0.000 0.208 109 L C 2.365 179.069 176.870 -0.277 0.000 1.077 109 L CA 1.346 56.074 54.840 -0.188 0.000 0.747 109 L CB -0.578 41.421 42.059 -0.099 0.000 0.896 109 L HN 0.182 nan 8.230 nan 0.000 0.432 110 F N -0.052 119.785 119.950 -0.188 0.000 2.102 110 F HA -0.233 4.337 4.527 0.072 0.000 0.298 110 F C 2.303 178.005 175.800 -0.162 0.000 1.105 110 F CA 1.408 59.312 58.000 -0.159 0.000 1.239 110 F CB -0.492 38.437 39.000 -0.118 0.000 0.991 110 F HN -0.073 nan 8.300 nan 0.000 0.474 111 L N -0.756 120.492 121.223 0.042 0.000 2.046 111 L HA -0.214 4.168 4.340 0.071 0.000 0.208 111 L C 2.695 179.517 176.870 -0.080 0.000 1.077 111 L CA 1.184 56.021 54.840 -0.005 0.000 0.747 111 L CB -1.141 40.919 42.059 0.002 0.000 0.896 111 L HN 0.135 nan 8.230 nan 0.000 0.432 112 A N 0.040 122.738 122.820 -0.202 0.000 1.898 112 A HA -0.176 4.187 4.320 0.071 0.000 0.216 112 A C 2.412 179.776 177.584 -0.367 0.000 1.181 112 A CA 1.277 53.149 52.037 -0.275 0.000 0.620 112 A CB -0.431 18.271 19.000 -0.496 0.000 0.819 112 A HN 0.296 nan 8.150 nan 0.000 0.442 113 R N -0.564 119.573 120.500 -0.605 0.000 2.081 113 R HA -0.104 4.279 4.340 0.071 0.000 0.235 113 R C 2.496 178.730 176.300 -0.110 0.000 1.131 113 R CA 1.240 57.084 56.100 -0.426 0.000 0.960 113 R CB -0.463 29.587 30.300 -0.416 0.000 0.856 113 R HN 0.518 nan 8.270 nan 0.000 0.436 114 A N 0.864 123.637 122.820 -0.077 0.000 1.902 114 A HA -0.132 4.230 4.320 0.071 0.000 0.217 114 A C 2.291 179.893 177.584 0.031 0.000 1.181 114 A CA 1.838 53.876 52.037 0.002 0.000 0.623 114 A CB -0.544 18.472 19.000 0.026 0.000 0.818 114 A HN 0.284 nan 8.150 nan 0.000 0.443 115 V N -3.315 116.620 119.914 0.036 0.000 2.951 115 V HA 0.467 4.630 4.120 0.071 0.000 0.255 115 V C 1.350 177.499 176.094 0.092 0.000 1.088 115 V CA 0.544 62.882 62.300 0.063 0.000 1.109 115 V CB -1.602 30.259 31.823 0.064 0.000 0.724 115 V HN 1.743 nan 8.190 nan 0.000 0.471 116 G N 1.896 110.780 108.800 0.140 0.000 2.804 116 G HA2 -0.308 3.694 3.960 0.071 0.000 0.230 116 G HA3 -0.308 3.694 3.960 0.071 0.000 0.230 116 G C 0.454 175.462 174.900 0.180 0.000 1.386 116 G CA 0.430 45.649 45.100 0.198 0.000 0.875 116 G HN 0.929 nan 8.290 nan 0.000 0.557 117 E N -0.516 119.760 120.200 0.127 0.000 2.268 117 E HA -0.040 4.352 4.350 0.071 0.000 0.195 117 E C 1.704 178.329 176.600 0.043 0.000 0.995 117 E CA 1.275 57.712 56.400 0.061 0.000 0.836 117 E CB -0.039 29.655 29.700 -0.010 0.000 0.763 117 E HN 0.330 nan 8.360 nan 0.000 0.491 118 K N 0.975 121.402 120.400 0.046 0.000 2.379 118 K HA 0.178 4.540 4.320 0.071 0.000 0.194 118 K C 0.989 177.610 176.600 0.036 0.000 1.031 118 K CA 0.680 56.986 56.287 0.031 0.000 1.037 118 K CB 0.569 33.084 32.500 0.025 0.000 0.824 118 K HN 0.209 nan 8.250 nan 0.000 0.516 119 G N 0.871 109.704 108.800 0.055 0.000 2.531 119 G HA2 0.522 4.524 3.960 0.071 0.000 0.281 119 G HA3 0.522 4.524 3.960 0.071 0.000 0.281 119 G C -1.189 173.745 174.900 0.058 0.000 1.382 119 G CA -0.339 44.793 45.100 0.054 0.000 1.045 119 G HN 0.114 nan 8.290 nan 0.000 0.533 120 L N -1.051 120.207 121.223 0.059 0.000 2.513 120 L HA 0.605 4.987 4.340 0.071 0.000 0.261 120 L C -1.084 175.830 176.870 0.073 0.000 0.945 120 L CA -0.613 54.263 54.840 0.058 0.000 0.848 120 L CB 2.299 44.388 42.059 0.049 0.000 1.334 120 L HN 0.336 nan 8.230 nan 0.000 0.407 121 V N 3.297 123.235 119.914 0.040 0.000 2.370 121 V HA 0.511 4.673 4.120 0.071 0.000 0.283 121 V C -0.385 175.719 176.094 0.016 0.000 1.023 121 V CA -0.526 61.790 62.300 0.028 0.000 0.857 121 V CB 1.349 33.147 31.823 -0.041 0.000 0.985 121 V HN 0.774 nan 8.190 nan 0.000 0.443 122 E N 2.946 123.231 120.200 0.141 0.000 2.035 122 E HA 0.406 4.798 4.350 0.071 0.000 0.271 122 E C -0.447 176.272 176.600 0.198 0.000 0.953 122 E CA 0.208 56.745 56.400 0.228 0.000 0.777 122 E CB 1.181 31.151 29.700 0.450 0.000 1.104 122 E HN 0.643 nan 8.360 nan 0.000 0.408 123 S N 4.050 119.777 115.700 0.045 0.000 2.449 123 S HA 0.453 4.966 4.470 0.071 0.000 0.310 123 S C -1.381 173.263 174.600 0.073 0.000 1.096 123 S CA -0.463 57.784 58.200 0.078 0.000 1.095 123 S CB 0.198 63.386 63.200 -0.019 0.000 1.007 123 S HN 0.432 nan 8.310 nan 0.000 0.474 124 Y N 2.347 122.733 120.300 0.143 0.000 2.387 124 Y HA 0.602 5.196 4.550 0.072 0.000 0.336 124 Y C 0.216 176.179 175.900 0.104 0.000 1.067 124 Y CA -0.613 57.573 58.100 0.142 0.000 1.114 124 Y CB 1.704 40.205 38.460 0.069 0.000 1.208 124 Y HN 0.626 nan 8.280 nan 0.000 0.458 125 E N 1.136 121.469 120.200 0.222 0.000 2.291 125 E HA 0.572 4.964 4.350 0.071 0.000 0.276 125 E C -0.736 175.924 176.600 0.100 0.000 0.896 125 E CA -0.343 56.143 56.400 0.143 0.000 0.774 125 E CB 1.535 31.309 29.700 0.123 0.000 1.227 125 E HN 0.611 nan 8.360 nan 0.000 0.413 126 A N 5.018 127.872 122.820 0.055 0.000 1.968 126 A HA 0.092 4.454 4.320 0.071 0.000 0.217 126 A C 0.693 178.256 177.584 -0.035 0.000 1.169 126 A CA 0.682 52.728 52.037 0.016 0.000 0.638 126 A CB -0.017 18.976 19.000 -0.012 0.000 0.812 126 A HN 0.479 nan 8.150 nan 0.000 0.446 127 R N 0.164 120.608 120.500 -0.093 0.000 2.229 127 R HA 0.263 4.646 4.340 0.071 0.000 0.332 127 R C -1.981 174.268 176.300 -0.085 0.000 0.989 127 R CA -1.974 54.018 56.100 -0.179 0.000 0.842 127 R CB 1.032 31.020 30.300 -0.519 0.000 1.119 127 R HN 0.190 nan 8.270 nan 0.000 0.456 128 P HA -0.228 nan 4.420 nan 0.000 0.216 128 P C 1.317 178.617 177.300 0.000 0.000 1.150 128 P CA 1.906 64.995 63.100 -0.019 0.000 0.837 128 P CB 0.142 31.831 31.700 -0.018 0.000 0.786 129 H N -0.721 118.359 119.070 0.017 0.000 2.387 129 H HA -0.146 4.452 4.556 0.071 0.000 0.299 129 H C 2.077 177.487 175.328 0.138 0.000 1.090 129 H CA 1.959 58.046 56.048 0.066 0.000 1.332 129 H CB -2.077 27.738 29.762 0.088 0.000 1.386 129 H HN 0.406 nan 8.280 nan 0.000 0.516 130 H N -1.055 117.995 119.070 -0.033 0.000 2.326 130 H HA -0.079 4.519 4.556 0.071 0.000 0.301 130 H C 2.615 177.911 175.328 -0.054 0.000 1.081 130 H CA 0.960 56.986 56.048 -0.035 0.000 1.334 130 H CB 0.035 29.785 29.762 -0.020 0.000 1.385 130 H HN 0.436 nan 8.280 nan 0.000 0.504 131 L N 1.308 122.577 121.223 0.077 0.000 2.046 131 L HA -0.125 4.258 4.340 0.071 0.000 0.208 131 L C 2.568 179.356 176.870 -0.137 0.000 1.077 131 L CA 1.759 56.578 54.840 -0.036 0.000 0.747 131 L CB -0.863 41.174 42.059 -0.036 0.000 0.896 131 L HN 0.188 nan 8.230 nan 0.000 0.432 132 A N -1.085 121.680 122.820 -0.092 0.000 1.883 132 A HA -0.302 4.060 4.320 0.071 0.000 0.217 132 A C 2.283 179.797 177.584 -0.118 0.000 1.186 132 A CA 1.923 53.891 52.037 -0.115 0.000 0.624 132 A CB -0.764 18.196 19.000 -0.067 0.000 0.822 132 A HN 0.572 nan 8.150 nan 0.000 0.444 133 Q N -0.253 119.499 119.800 -0.079 0.000 2.084 133 Q HA -0.010 4.372 4.340 0.071 0.000 0.202 133 Q C 2.086 178.036 176.000 -0.084 0.000 0.978 133 Q CA 2.144 57.900 55.803 -0.078 0.000 0.844 133 Q CB -0.679 28.015 28.738 -0.073 0.000 0.898 133 Q HN 0.558 nan 8.270 nan 0.000 0.426 134 A N 0.550 123.316 122.820 -0.091 0.000 1.883 134 A HA -0.237 4.125 4.320 0.071 0.000 0.217 134 A C 1.962 179.472 177.584 -0.124 0.000 1.186 134 A CA 1.784 53.783 52.037 -0.064 0.000 0.624 134 A CB -0.663 18.324 19.000 -0.022 0.000 0.822 134 A HN 0.558 nan 8.150 nan 0.000 0.444 135 E N -0.560 119.419 120.200 -0.369 0.000 2.077 135 E HA -0.201 4.191 4.350 0.071 0.000 0.193 135 E C 2.348 178.860 176.600 -0.147 0.000 0.989 135 E CA 1.066 57.149 56.400 -0.529 0.000 0.800 135 E CB -0.217 29.044 29.700 -0.732 0.000 0.746 135 E HN 0.535 nan 8.360 nan 0.000 0.452 136 R N 0.691 121.129 120.500 -0.104 0.000 2.073 136 R HA -0.109 4.273 4.340 0.071 0.000 0.234 136 R C 2.128 178.469 176.300 0.069 0.000 1.134 136 R CA 1.289 57.371 56.100 -0.031 0.000 0.952 136 R CB -0.267 29.993 30.300 -0.067 0.000 0.850 136 R HN 0.141 nan 8.270 nan 0.000 0.433 137 N N 0.259 119.014 118.700 0.092 0.000 2.120 137 N HA -0.124 4.658 4.740 0.071 0.000 0.188 137 N C 1.881 177.614 175.510 0.371 0.000 1.024 137 N CA 1.056 54.251 53.050 0.242 0.000 0.852 137 N CB -0.373 38.196 38.487 0.137 0.000 1.003 137 N HN 0.015 nan 8.380 nan 0.000 0.424 138 V N 1.432 121.519 119.914 0.288 0.000 2.307 138 V HA -0.148 4.015 4.120 0.071 0.000 0.245 138 V C 2.288 178.601 176.094 0.365 0.000 1.045 138 V CA 1.468 63.986 62.300 0.363 0.000 1.024 138 V CB -0.334 31.767 31.823 0.462 0.000 0.651 138 V HN 0.272 nan 8.190 nan 0.000 0.449 139 R N 0.050 120.712 120.500 0.271 0.000 2.148 139 R HA -0.018 4.365 4.340 0.071 0.000 0.227 139 R C 2.274 178.686 176.300 0.186 0.000 1.103 139 R CA 1.195 57.418 56.100 0.206 0.000 0.983 139 R CB -0.447 29.929 30.300 0.128 0.000 0.874 139 R HN 0.528 nan 8.270 nan 0.000 0.451 140 A N -0.316 122.646 122.820 0.236 0.000 2.119 140 A HA -0.113 4.250 4.320 0.071 0.000 0.217 140 A C 1.552 179.294 177.584 0.262 0.000 1.153 140 A CA 0.879 53.087 52.037 0.284 0.000 0.692 140 A CB -0.132 19.121 19.000 0.423 0.000 0.799 140 A HN 0.352 nan 8.150 nan 0.000 0.458 141 F N -2.839 117.120 119.950 0.014 0.000 2.740 141 F HA 0.331 4.898 4.527 0.066 0.000 0.304 141 F C 0.160 176.002 175.800 0.071 0.000 1.098 141 F CA -0.504 57.389 58.000 -0.178 0.000 1.258 141 F CB 0.484 39.067 39.000 -0.695 0.000 1.061 141 F HN 0.327 nan 8.300 nan 0.000 0.598 142 W N 1.492 122.783 121.300 -0.015 0.000 2.756 142 W HA 0.375 5.076 4.660 0.068 0.000 0.333 142 W C -0.053 176.456 176.519 -0.016 0.000 1.025 142 W CA -0.016 57.306 57.345 -0.038 0.000 1.246 142 W CB 1.317 30.820 29.460 0.070 0.000 1.358 142 W HN -0.129 nan 8.180 nan 0.000 0.444 143 Q N 3.211 122.751 119.800 -0.434 0.000 2.356 143 Q HA 0.212 4.594 4.340 0.071 0.000 0.205 143 Q C 0.217 175.912 176.000 -0.508 0.000 0.901 143 Q CA 0.426 56.013 55.803 -0.360 0.000 0.938 143 Q CB 0.234 28.811 28.738 -0.268 0.000 1.081 143 Q HN 0.311 nan 8.270 nan 0.000 0.517 144 V N 2.268 121.570 119.914 -1.020 0.000 2.521 144 V HA 0.443 4.605 4.120 0.071 0.000 0.286 144 V C 0.998 176.872 176.094 -0.366 0.000 1.034 144 V CA 0.476 62.305 62.300 -0.785 0.000 1.045 144 V CB 0.678 31.840 31.823 -1.103 0.000 0.974 144 V HN 0.634 nan 8.190 nan 0.000 0.480 145 E N 3.805 123.905 120.200 -0.167 0.000 2.452 145 E HA 0.093 4.485 4.350 0.071 0.000 0.293 145 E C 0.658 177.261 176.600 0.006 0.000 1.535 145 E CA 0.036 56.408 56.400 -0.047 0.000 1.816 145 E CB -0.658 29.017 29.700 -0.042 0.000 1.494 145 E HN 0.862 nan 8.360 nan 0.000 0.464 146 N N -0.630 118.119 118.700 0.080 0.000 2.214 146 N HA 0.083 4.865 4.740 0.071 0.000 0.214 146 N C -0.443 175.099 175.510 0.053 0.000 1.132 146 N CA -0.131 52.977 53.050 0.097 0.000 0.856 146 N CB 0.574 39.163 38.487 0.171 0.000 1.020 146 N HN 0.181 nan 8.380 nan 0.000 0.509 147 V N 1.152 121.054 119.914 -0.019 0.000 2.417 147 V HA 0.423 4.586 4.120 0.071 0.000 0.291 147 V C -0.039 175.827 176.094 -0.379 0.000 1.024 147 V CA -0.800 61.347 62.300 -0.256 0.000 0.861 147 V CB 1.506 33.059 31.823 -0.451 0.000 0.985 147 V HN 0.099 nan 8.190 nan 0.000 0.436 148 R N 4.139 124.415 120.500 -0.373 0.000 2.246 148 R HA 0.527 4.910 4.340 0.071 0.000 0.332 148 R C -1.232 174.657 176.300 -0.686 0.000 0.974 148 R CA -0.310 55.556 56.100 -0.391 0.000 0.837 148 R CB 1.155 31.358 30.300 -0.163 0.000 1.145 148 R HN 0.514 nan 8.270 nan 0.000 0.467 149 F N 2.433 122.105 119.950 -0.463 0.000 2.375 149 F HA 0.298 4.867 4.527 0.071 0.000 0.333 149 F C 0.940 176.257 175.800 -0.806 0.000 1.104 149 F CA -0.069 57.648 58.000 -0.472 0.000 1.149 149 F CB 0.924 39.793 39.000 -0.218 0.000 1.190 149 F HN 0.268 nan 8.300 nan 0.000 0.533 150 H N 3.134 122.134 119.070 -0.117 0.000 2.840 150 H HA 0.266 4.865 4.556 0.073 0.000 0.340 150 H C -1.243 174.005 175.328 -0.134 0.000 1.004 150 H CA -0.923 54.951 56.048 -0.290 0.000 1.288 150 H CB 2.186 31.385 29.762 -0.938 0.000 1.607 150 H HN 0.451 nan 8.280 nan 0.000 0.522 151 L N 2.750 124.017 121.223 0.073 0.000 2.313 151 L HA 0.528 4.911 4.340 0.071 0.000 0.282 151 L C 0.531 177.483 176.870 0.136 0.000 1.092 151 L CA 0.921 55.812 54.840 0.085 0.000 0.831 151 L CB 0.227 42.316 42.059 0.049 0.000 1.159 151 L HN 0.971 nan 8.230 nan 0.000 0.442 152 G N 3.815 112.712 108.800 0.162 0.000 2.361 152 G HA2 0.058 4.061 3.960 0.071 0.000 0.305 152 G HA3 0.058 4.061 3.960 0.071 0.000 0.305 152 G C -1.539 173.463 174.900 0.170 0.000 1.367 152 G CA -1.127 44.071 45.100 0.163 0.000 0.951 152 G HN 0.541 nan 8.290 nan 0.000 0.615 153 K N 0.154 120.604 120.400 0.083 0.000 2.249 153 K HA 0.333 4.696 4.320 0.071 0.000 0.280 153 K C 1.308 177.876 176.600 -0.054 0.000 1.033 153 K CA -0.680 55.617 56.287 0.018 0.000 0.946 153 K CB 1.893 34.383 32.500 -0.017 0.000 1.005 153 K HN 0.352 nan 8.250 nan 0.000 0.469 154 L N 3.635 124.780 121.223 -0.131 0.000 2.079 154 L HA -0.206 4.176 4.340 0.071 0.000 0.210 154 L C 1.317 178.016 176.870 -0.285 0.000 1.081 154 L CA 1.974 56.603 54.840 -0.351 0.000 0.752 154 L CB -0.285 41.591 42.059 -0.305 0.000 0.896 154 L HN 0.633 nan 8.230 nan 0.000 0.433 155 E N -0.165 119.933 120.200 -0.169 0.000 2.267 155 E HA -0.209 4.183 4.350 0.071 0.000 0.197 155 E C 1.635 178.174 176.600 -0.102 0.000 0.998 155 E CA 1.502 57.828 56.400 -0.123 0.000 0.830 155 E CB -0.158 29.495 29.700 -0.078 0.000 0.751 155 E HN 0.634 nan 8.360 nan 0.000 0.491 156 E N -0.125 120.016 120.200 -0.099 0.000 2.501 156 E HA 0.279 4.672 4.350 0.071 0.000 0.201 156 E C -0.122 176.439 176.600 -0.064 0.000 1.016 156 E CA -0.183 56.183 56.400 -0.057 0.000 0.920 156 E CB 0.712 30.401 29.700 -0.018 0.000 1.023 156 E HN 0.157 nan 8.360 nan 0.000 0.474 157 A N 1.847 124.568 122.820 -0.165 0.000 2.483 157 A HA 0.038 4.400 4.320 0.071 0.000 0.238 157 A C 0.231 177.759 177.584 -0.093 0.000 1.070 157 A CA 0.042 51.968 52.037 -0.184 0.000 0.770 157 A CB 0.316 18.936 19.000 -0.634 0.000 1.008 157 A HN 0.014 nan 8.150 nan 0.000 0.497 158 E N 2.068 122.257 120.200 -0.018 0.000 2.014 158 E HA 0.390 4.782 4.350 0.071 0.000 0.275 158 E C -1.012 175.600 176.600 0.019 0.000 0.997 158 E CA 0.129 56.530 56.400 0.003 0.000 0.804 158 E CB 0.747 30.462 29.700 0.025 0.000 1.090 158 E HN 0.515 nan 8.360 nan 0.000 0.401 159 L N 1.899 123.129 121.223 0.012 0.000 2.346 159 L HA 0.358 4.740 4.340 0.071 0.000 0.274 159 L C 0.496 177.430 176.870 0.106 0.000 1.007 159 L CA -0.948 53.938 54.840 0.075 0.000 0.818 159 L CB 1.752 43.817 42.059 0.009 0.000 1.284 159 L HN 0.250 nan 8.230 nan 0.000 0.424 160 E N 1.509 121.809 120.200 0.167 0.000 2.373 160 E HA 0.063 4.456 4.350 0.071 0.000 0.267 160 E C -0.467 176.209 176.600 0.127 0.000 1.032 160 E CA -0.150 56.316 56.400 0.110 0.000 0.889 160 E CB 0.973 30.710 29.700 0.062 0.000 0.984 160 E HN 0.404 nan 8.360 nan 0.000 0.425 161 E N 1.800 122.042 120.200 0.071 0.000 2.338 161 E HA 0.199 4.592 4.350 0.071 0.000 0.272 161 E C -0.369 176.267 176.600 0.060 0.000 1.029 161 E CA 0.206 56.643 56.400 0.062 0.000 0.872 161 E CB 0.441 30.160 29.700 0.032 0.000 1.015 161 E HN 0.656 nan 8.360 nan 0.000 0.417 162 A N 3.061 125.925 122.820 0.073 0.000 2.745 162 A HA -0.232 4.131 4.320 0.071 0.000 0.296 162 A C 0.784 178.392 177.584 0.040 0.000 1.500 162 A CA 1.192 53.263 52.037 0.057 0.000 0.766 162 A CB -2.028 16.987 19.000 0.025 0.000 1.030 162 A HN 0.752 nan 8.150 nan 0.000 0.489 163 A N -1.857 120.996 122.820 0.055 0.000 2.343 163 A HA 0.563 4.925 4.320 0.071 0.000 0.223 163 A C 0.319 177.710 177.584 -0.322 0.000 1.214 163 A CA 0.480 52.430 52.037 -0.145 0.000 0.900 163 A CB 0.335 19.187 19.000 -0.247 0.000 0.942 163 A HN 0.863 nan 8.150 nan 0.000 0.507 164 Y N -0.177 120.143 120.300 0.033 0.000 2.409 164 Y HA 0.365 4.957 4.550 0.070 0.000 0.339 164 Y C 0.355 176.286 175.900 0.052 0.000 1.033 164 Y CA -0.988 57.139 58.100 0.046 0.000 1.094 164 Y CB 1.502 39.992 38.460 0.050 0.000 1.210 164 Y HN 0.134 nan 8.280 nan 0.000 0.456 165 D N 1.538 122.055 120.400 0.195 0.000 2.350 165 D HA 0.207 4.890 4.640 0.071 0.000 0.213 165 D C 0.536 176.944 176.300 0.180 0.000 1.031 165 D CA 0.580 54.670 54.000 0.150 0.000 0.861 165 D CB 0.769 41.635 40.800 0.110 0.000 0.926 165 D HN 0.755 nan 8.370 nan 0.000 0.520 166 G N -0.401 108.522 108.800 0.205 0.000 2.519 166 G HA2 0.403 4.406 3.960 0.071 0.000 0.292 166 G HA3 0.403 4.406 3.960 0.071 0.000 0.292 166 G C -1.794 173.191 174.900 0.142 0.000 1.507 166 G CA -0.510 44.700 45.100 0.183 0.000 0.806 166 G HN -0.073 nan 8.290 nan 0.000 0.523 167 V N 0.462 120.437 119.914 0.101 0.000 2.482 167 V HA 0.742 4.904 4.120 0.071 0.000 0.295 167 V C 0.314 176.419 176.094 0.017 0.000 1.026 167 V CA -0.462 61.853 62.300 0.026 0.000 0.856 167 V CB 1.329 33.143 31.823 -0.015 0.000 1.001 167 V HN 1.448 nan 8.190 nan 0.000 0.424 168 A N 6.644 129.467 122.820 0.006 0.000 2.260 168 A HA 0.890 5.253 4.320 0.071 0.000 0.314 168 A C -0.781 176.789 177.584 -0.023 0.000 1.257 168 A CA -0.385 51.650 52.037 -0.004 0.000 0.871 168 A CB 0.487 19.485 19.000 -0.004 0.000 1.166 168 A HN 0.806 nan 8.150 nan 0.000 0.522 169 L N 2.328 123.536 121.223 -0.026 0.000 2.341 169 L HA 0.519 4.902 4.340 0.071 0.000 0.278 169 L C -0.922 175.949 176.870 0.001 0.000 1.005 169 L CA -0.668 54.152 54.840 -0.033 0.000 0.818 169 L CB 2.141 44.160 42.059 -0.066 0.000 1.259 169 L HN 0.703 nan 8.230 nan 0.000 0.418 170 D N 4.840 125.237 120.400 -0.005 0.000 2.346 170 D HA 0.579 5.261 4.640 0.071 0.000 0.255 170 D C -1.469 174.844 176.300 0.022 0.000 1.276 170 D CA -0.199 53.827 54.000 0.044 0.000 0.941 170 D CB 0.939 41.706 40.800 -0.055 0.000 1.199 170 D HN 0.285 nan 8.370 nan 0.000 0.537 171 L N -1.183 120.041 121.223 0.002 0.000 2.775 171 L HA 0.697 5.080 4.340 0.071 0.000 0.263 171 L C 1.493 178.301 176.870 -0.104 0.000 1.017 171 L CA -0.908 53.903 54.840 -0.047 0.000 0.891 171 L CB -0.145 41.862 42.059 -0.087 0.000 1.482 171 L HN 0.089 nan 8.230 nan 0.000 0.410 172 M N -0.832 118.697 119.600 -0.119 0.000 2.229 172 M HA 0.214 4.736 4.480 0.071 0.000 0.264 172 M C 0.830 176.906 176.300 -0.373 0.000 1.063 172 M CA 2.150 57.369 55.300 -0.135 0.000 1.114 172 M CB -1.050 31.512 32.600 -0.063 0.000 1.387 172 M HN 0.734 nan 8.290 nan 0.000 0.420 173 E N 0.459 120.297 120.200 -0.603 0.000 3.651 173 E HA 0.189 4.582 4.350 0.071 0.000 0.220 173 E C -2.136 173.690 176.600 -1.290 0.000 1.222 173 E CA -1.778 53.807 56.400 -1.359 0.000 1.114 173 E CB 0.926 30.129 29.700 -0.829 0.000 1.278 173 E HN 0.442 nan 8.360 nan 0.000 0.412 174 P HA -0.166 nan 4.420 nan 0.000 0.222 174 P C 0.979 178.073 177.300 -0.343 0.000 1.147 174 P CA 0.784 63.597 63.100 -0.478 0.000 0.790 174 P CB -0.164 31.385 31.700 -0.252 0.000 0.780 175 W N 1.539 122.796 121.300 -0.072 0.000 2.364 175 W HA -0.023 4.680 4.660 0.072 0.000 0.281 175 W C 1.643 178.121 176.519 -0.068 0.000 1.219 175 W CA 0.776 58.079 57.345 -0.071 0.000 1.220 175 W CB -1.722 27.722 29.460 -0.026 0.000 1.127 175 W HN -0.115 nan 8.180 nan 0.000 0.556 176 K N 0.764 121.053 120.400 -0.185 0.000 2.365 176 K HA -0.031 4.332 4.320 0.071 0.000 0.199 176 K C 1.601 178.139 176.600 -0.103 0.000 1.045 176 K CA 1.440 57.678 56.287 -0.081 0.000 0.962 176 K CB -0.013 32.398 32.500 -0.149 0.000 0.759 176 K HN 0.341 nan 8.250 nan 0.000 0.469 177 V N -2.407 117.410 119.914 -0.162 0.000 3.427 177 V HA 0.130 4.292 4.120 0.071 0.000 0.305 177 V C 1.365 177.359 176.094 -0.167 0.000 1.412 177 V CA 0.084 62.287 62.300 -0.161 0.000 1.086 177 V CB -0.468 31.244 31.823 -0.185 0.000 0.964 177 V HN 0.087 nan 8.190 nan 0.000 0.439 178 L N 0.867 121.962 121.223 -0.214 0.000 2.046 178 L HA -0.057 4.325 4.340 0.071 0.000 0.208 178 L C 3.279 179.978 176.870 -0.284 0.000 1.077 178 L CA 2.373 57.007 54.840 -0.343 0.000 0.747 178 L CB -0.816 40.827 42.059 -0.694 0.000 0.896 178 L HN 0.602 nan 8.230 nan 0.000 0.432 179 E N 0.600 120.683 120.200 -0.195 0.000 2.051 179 E HA -0.304 4.088 4.350 0.071 0.000 0.192 179 E C 2.115 178.709 176.600 -0.009 0.000 0.991 179 E CA 1.787 58.204 56.400 0.027 0.000 0.799 179 E CB -0.458 29.315 29.700 0.122 0.000 0.748 179 E HN 0.255 nan 8.360 nan 0.000 0.449 180 K N 0.079 120.446 120.400 -0.056 0.000 2.057 180 K HA 0.138 4.500 4.320 0.071 0.000 0.207 180 K C 2.287 178.838 176.600 -0.083 0.000 1.049 180 K CA 1.470 57.706 56.287 -0.085 0.000 0.931 180 K CB -0.632 31.782 32.500 -0.143 0.000 0.714 180 K HN 0.374 nan 8.250 nan 0.000 0.440 181 A N 0.428 123.206 122.820 -0.070 0.000 1.902 181 A HA -0.088 4.274 4.320 0.071 0.000 0.217 181 A C 2.350 179.986 177.584 0.087 0.000 1.181 181 A CA 2.123 54.151 52.037 -0.014 0.000 0.623 181 A CB -1.063 17.932 19.000 -0.009 0.000 0.818 181 A HN 0.378 nan 8.150 nan 0.000 0.443 182 A N -0.530 122.354 122.820 0.106 0.000 1.902 182 A HA -0.052 4.311 4.320 0.071 0.000 0.217 182 A C 2.151 179.680 177.584 -0.092 0.000 1.181 182 A CA 1.740 53.717 52.037 -0.100 0.000 0.623 182 A CB -0.633 18.241 19.000 -0.211 0.000 0.818 182 A HN 0.711 nan 8.150 nan 0.000 0.443 183 L N -0.306 120.895 121.223 -0.037 0.000 2.017 183 L HA -0.094 4.289 4.340 0.071 0.000 0.208 183 L C 2.654 179.535 176.870 0.018 0.000 1.073 183 L CA 2.368 57.198 54.840 -0.017 0.000 0.745 183 L CB -0.612 41.442 42.059 -0.009 0.000 0.894 183 L HN 0.323 nan 8.230 nan 0.000 0.432 184 A N -0.933 121.903 122.820 0.027 0.000 1.929 184 A HA 0.010 4.372 4.320 0.071 0.000 0.216 184 A C 1.143 178.848 177.584 0.201 0.000 1.176 184 A CA 0.496 52.609 52.037 0.127 0.000 0.628 184 A CB -0.715 18.242 19.000 -0.072 0.000 0.816 184 A HN 0.298 nan 8.150 nan 0.000 0.444 185 L N 1.099 122.384 121.223 0.102 0.000 2.367 185 L HA 0.236 4.619 4.340 0.071 0.000 0.275 185 L C 0.128 177.032 176.870 0.057 0.000 1.129 185 L CA -0.098 54.809 54.840 0.111 0.000 0.839 185 L CB 0.447 42.568 42.059 0.104 0.000 1.133 185 L HN 0.220 nan 8.230 nan 0.000 0.453 186 K N 5.791 126.236 120.400 0.075 0.000 2.355 186 K HA 0.195 4.557 4.320 0.071 0.000 0.270 186 K C -2.236 174.365 176.600 0.002 0.000 1.003 186 K CA -1.362 54.947 56.287 0.036 0.000 0.957 186 K CB -0.090 32.438 32.500 0.046 0.000 0.939 186 K HN 0.460 nan 8.250 nan 0.000 0.482 187 P HA -0.090 nan 4.420 nan 0.000 0.266 187 P C -0.388 176.903 177.300 -0.016 0.000 1.195 187 P CA 0.752 63.842 63.100 -0.016 0.000 0.768 187 P CB 0.392 32.101 31.700 0.014 0.000 0.838 188 D N -0.323 120.048 120.400 -0.049 0.000 2.946 188 D HA -0.154 4.529 4.640 0.071 0.000 0.202 188 D C -0.035 176.151 176.300 -0.190 0.000 1.068 188 D CA 1.246 55.190 54.000 -0.092 0.000 1.011 188 D CB -0.491 40.300 40.800 -0.015 0.000 1.105 188 D HN 0.249 nan 8.370 nan 0.000 0.425 189 R N -0.524 119.897 120.500 -0.131 0.000 2.608 189 R HA 0.675 5.058 4.340 0.071 0.000 0.255 189 R C 0.018 176.219 176.300 -0.164 0.000 1.086 189 R CA -0.318 55.752 56.100 -0.051 0.000 1.125 189 R CB 0.084 30.440 30.300 0.093 0.000 1.193 189 R HN 0.028 nan 8.270 nan 0.000 0.553 190 F N 0.163 120.178 119.950 0.109 0.000 2.480 190 F HA 0.455 5.024 4.527 0.071 0.000 0.329 190 F C 0.408 176.253 175.800 0.074 0.000 1.091 190 F CA -0.884 57.175 58.000 0.099 0.000 0.972 190 F CB 1.383 40.424 39.000 0.067 0.000 1.150 190 F HN 0.101 nan 8.300 nan 0.000 0.467 191 L N 3.978 125.322 121.223 0.201 0.000 2.282 191 L HA 0.749 5.131 4.340 0.071 0.000 0.288 191 L C -1.417 175.483 176.870 0.049 0.000 1.033 191 L CA -0.562 54.297 54.840 0.032 0.000 0.807 191 L CB 0.975 42.889 42.059 -0.241 0.000 1.209 191 L HN 0.401 nan 8.230 nan 0.000 0.423 192 V N 4.941 124.878 119.914 0.038 0.000 2.444 192 V HA 0.711 4.873 4.120 0.071 0.000 0.294 192 V C 0.000 176.101 176.094 0.011 0.000 1.022 192 V CA -0.461 61.857 62.300 0.030 0.000 0.850 192 V CB 1.430 33.269 31.823 0.027 0.000 0.992 192 V HN 0.880 nan 8.190 nan 0.000 0.426 193 A N 4.280 127.110 122.820 0.017 0.000 2.330 193 A HA 0.764 5.127 4.320 0.071 0.000 0.327 193 A C -1.367 176.281 177.584 0.107 0.000 1.155 193 A CA -0.547 51.510 52.037 0.034 0.000 0.803 193 A CB 0.927 19.922 19.000 -0.009 0.000 1.208 193 A HN 0.881 nan 8.150 nan 0.000 0.477 194 Y N 2.813 123.097 120.300 -0.028 0.000 2.353 194 Y HA 0.655 5.248 4.550 0.072 0.000 0.340 194 Y C -1.084 174.823 175.900 0.012 0.000 0.972 194 Y CA -0.542 57.546 58.100 -0.019 0.000 1.157 194 Y CB 0.776 39.203 38.460 -0.055 0.000 1.157 194 Y HN 0.530 nan 8.280 nan 0.000 0.495 195 L N 9.533 130.659 121.223 -0.161 0.000 2.482 195 L HA 0.368 4.750 4.340 0.071 0.000 0.269 195 L C -1.873 174.985 176.870 -0.021 0.000 0.967 195 L CA -1.868 52.944 54.840 -0.046 0.000 0.851 195 L CB 2.553 44.663 42.059 0.084 0.000 1.242 195 L HN 0.459 nan 8.230 nan 0.000 0.404 196 P HA -0.091 nan 4.420 nan 0.000 0.217 196 P C -0.212 177.300 177.300 0.353 0.000 1.150 196 P CA 1.138 64.274 63.100 0.060 0.000 0.832 196 P CB 0.253 31.971 31.700 0.030 0.000 0.787 197 N N -0.276 118.584 118.700 0.268 0.000 2.405 197 N HA 0.116 4.898 4.740 0.071 0.000 0.299 197 N C 0.830 176.400 175.510 0.099 0.000 1.075 197 N CA -0.614 52.568 53.050 0.221 0.000 0.884 197 N CB 1.867 40.423 38.487 0.115 0.000 1.194 197 N HN -0.179 nan 8.380 nan 0.000 0.491 198 I N 2.134 122.667 120.570 -0.061 0.000 2.493 198 I HA -0.214 3.999 4.170 0.071 0.000 0.254 198 I C 2.206 178.196 176.117 -0.212 0.000 1.160 198 I CA 1.578 62.627 61.300 -0.418 0.000 1.445 198 I CB -0.415 37.305 38.000 -0.467 0.000 1.086 198 I HN 0.665 nan 8.210 nan 0.000 0.433 199 T N -1.985 112.512 114.554 -0.095 0.000 2.746 199 T HA -0.237 4.156 4.350 0.071 0.000 0.267 199 T C 1.817 176.489 174.700 -0.046 0.000 1.039 199 T CA 1.431 63.489 62.100 -0.071 0.000 1.142 199 T CB -0.621 68.225 68.868 -0.036 0.000 0.866 199 T HN 0.457 nan 8.240 nan 0.000 0.444 200 Q N 0.596 120.423 119.800 0.045 0.000 2.084 200 Q HA -0.047 4.335 4.340 0.071 0.000 0.202 200 Q C 2.662 178.747 176.000 0.142 0.000 0.978 200 Q CA 1.441 57.361 55.803 0.195 0.000 0.844 200 Q CB -0.571 28.321 28.738 0.256 0.000 0.898 200 Q HN 0.422 nan 8.270 nan 0.000 0.426 201 V N 1.267 121.184 119.914 0.006 0.000 2.255 201 V HA -0.290 3.872 4.120 0.071 0.000 0.247 201 V C 2.216 178.273 176.094 -0.062 0.000 1.051 201 V CA 1.773 64.042 62.300 -0.052 0.000 1.018 201 V CB -0.601 31.084 31.823 -0.231 0.000 0.641 201 V HN 0.349 nan 8.190 nan 0.000 0.445 202 L N -0.269 120.888 121.223 -0.110 0.000 2.083 202 L HA -0.219 4.163 4.340 0.071 0.000 0.209 202 L C 2.573 179.370 176.870 -0.123 0.000 1.083 202 L CA 2.062 56.837 54.840 -0.109 0.000 0.752 202 L CB -0.633 41.353 42.059 -0.120 0.000 0.899 202 L HN 0.429 nan 8.230 nan 0.000 0.433 203 E N 0.492 120.581 120.200 -0.186 0.000 2.077 203 E HA -0.264 4.129 4.350 0.071 0.000 0.193 203 E C 2.195 178.655 176.600 -0.232 0.000 0.989 203 E CA 1.042 57.222 56.400 -0.367 0.000 0.800 203 E CB -0.016 29.209 29.700 -0.792 0.000 0.746 203 E HN 0.274 nan 8.360 nan 0.000 0.452 204 L N 0.409 121.651 121.223 0.030 0.000 2.017 204 L HA -0.149 4.234 4.340 0.071 0.000 0.208 204 L C 2.248 179.156 176.870 0.064 0.000 1.073 204 L CA 1.439 56.397 54.840 0.197 0.000 0.745 204 L CB -0.623 41.573 42.059 0.228 0.000 0.894 204 L HN 0.066 nan 8.230 nan 0.000 0.432 205 V N 0.346 120.269 119.914 0.016 0.000 2.287 205 V HA -0.354 3.809 4.120 0.071 0.000 0.248 205 V C 3.217 179.320 176.094 0.016 0.000 1.053 205 V CA 2.582 64.888 62.300 0.010 0.000 1.027 205 V CB -1.354 30.465 31.823 -0.008 0.000 0.646 205 V HN 0.651 nan 8.190 nan 0.000 0.447 206 R N 0.029 120.516 120.500 -0.021 0.000 2.073 206 R HA -0.036 4.347 4.340 0.071 0.000 0.234 206 R C 2.349 178.655 176.300 0.011 0.000 1.134 206 R CA 2.098 58.184 56.100 -0.024 0.000 0.952 206 R CB -1.556 28.699 30.300 -0.076 0.000 0.850 206 R HN 0.629 nan 8.270 nan 0.000 0.433 207 A N 0.845 123.672 122.820 0.012 0.000 1.940 207 A HA 0.206 4.568 4.320 0.071 0.000 0.219 207 A C 2.777 180.496 177.584 0.225 0.000 1.176 207 A CA 1.920 54.020 52.037 0.104 0.000 0.631 207 A CB -0.837 18.253 19.000 0.149 0.000 0.814 207 A HN 1.058 nan 8.150 nan 0.000 0.446 208 A N -0.260 122.666 122.820 0.176 0.000 2.125 208 A HA -0.116 4.247 4.320 0.071 0.000 0.219 208 A C 1.718 179.434 177.584 0.220 0.000 1.156 208 A CA 1.405 53.574 52.037 0.220 0.000 0.671 208 A CB -0.511 18.543 19.000 0.089 0.000 0.794 208 A HN 0.676 nan 8.150 nan 0.000 0.459 209 E N -0.286 120.004 120.200 0.149 0.000 2.265 209 E HA -0.088 4.305 4.350 0.071 0.000 0.196 209 E C 1.629 178.285 176.600 0.093 0.000 0.996 209 E CA 0.850 57.323 56.400 0.122 0.000 0.832 209 E CB -0.163 29.584 29.700 0.078 0.000 0.756 209 E HN 0.626 nan 8.360 nan 0.000 0.491 210 A N 0.612 123.458 122.820 0.044 0.000 2.379 210 A HA 0.080 4.442 4.320 0.071 0.000 0.236 210 A C -0.059 177.281 177.584 -0.407 0.000 1.272 210 A CA -0.099 51.848 52.037 -0.151 0.000 0.886 210 A CB 0.052 18.924 19.000 -0.214 0.000 0.962 210 A HN 0.125 nan 8.150 nan 0.000 0.504 211 H N -0.705 118.393 119.070 0.047 0.000 2.928 211 H HA 0.300 4.899 4.556 0.071 0.000 0.371 211 H C -2.703 172.423 175.328 -0.335 0.000 1.186 211 H CA -1.859 54.164 56.048 -0.042 0.000 1.134 211 H CB 1.780 31.629 29.762 0.145 0.000 1.824 211 H HN -0.028 nan 8.280 nan 0.000 0.554 212 P HA 0.181 nan 4.420 nan 0.000 0.226 212 P C -0.958 175.095 177.300 -2.078 0.000 1.783 212 P CA 0.221 62.377 63.100 -1.574 0.000 0.980 212 P CB -0.984 30.081 31.700 -1.058 0.000 1.967 213 F N 0.123 119.361 119.950 -1.188 0.000 2.556 213 F HA 0.476 5.045 4.527 0.071 0.000 0.314 213 F C 0.891 176.528 175.800 -0.272 0.000 1.106 213 F CA -1.103 56.537 58.000 -0.599 0.000 0.911 213 F CB 2.391 41.231 39.000 -0.267 0.000 1.190 213 F HN -0.140 nan 8.300 nan 0.000 0.448 214 R N 2.778 123.409 120.500 0.219 0.000 2.312 214 R HA 0.558 4.941 4.340 0.071 0.000 0.311 214 R C -1.077 175.344 176.300 0.202 0.000 1.004 214 R CA -0.942 55.338 56.100 0.300 0.000 0.902 214 R CB 1.023 31.516 30.300 0.322 0.000 1.073 214 R HN 0.710 nan 8.270 nan 0.000 0.457 215 L N 4.373 125.698 121.223 0.169 0.000 2.477 215 L HA 0.072 4.455 4.340 0.071 0.000 0.272 215 L C 0.425 177.380 176.870 0.142 0.000 1.157 215 L CA 1.006 55.922 54.840 0.127 0.000 0.889 215 L CB 0.741 42.856 42.059 0.094 0.000 1.158 215 L HN 0.811 nan 8.230 nan 0.000 0.473 216 E N 4.500 124.801 120.200 0.168 0.000 2.330 216 E HA 0.216 4.608 4.350 0.071 0.000 0.200 216 E C -0.198 176.488 176.600 0.142 0.000 0.922 216 E CA 0.076 56.590 56.400 0.191 0.000 0.935 216 E CB 0.748 30.644 29.700 0.327 0.000 0.917 216 E HN 0.511 nan 8.360 nan 0.000 0.491 217 R N 0.467 121.040 120.500 0.122 0.000 2.626 217 R HA 0.486 4.868 4.340 0.071 0.000 0.274 217 R C -1.121 175.223 176.300 0.073 0.000 1.031 217 R CA -0.608 55.543 56.100 0.085 0.000 0.898 217 R CB 2.198 32.537 30.300 0.066 0.000 1.222 217 R HN -0.171 nan 8.270 nan 0.000 0.455 218 V N 4.106 124.062 119.914 0.069 0.000 2.524 218 V HA 0.513 4.676 4.120 0.071 0.000 0.297 218 V C -0.829 175.332 176.094 0.112 0.000 1.035 218 V CA -0.787 61.560 62.300 0.078 0.000 0.867 218 V CB 1.707 33.551 31.823 0.035 0.000 1.004 218 V HN 0.669 nan 8.190 nan 0.000 0.426 219 L N 2.448 123.758 121.223 0.145 0.000 2.409 219 L HA 0.860 5.242 4.340 0.071 0.000 0.255 219 L C -0.766 176.188 176.870 0.140 0.000 1.027 219 L CA -0.712 54.210 54.840 0.136 0.000 0.834 219 L CB 2.234 44.339 42.059 0.077 0.000 1.426 219 L HN 0.495 nan 8.230 nan 0.000 0.411 220 E N 0.820 121.070 120.200 0.084 0.000 2.176 220 E HA 0.614 5.006 4.350 0.071 0.000 0.267 220 E C -1.254 175.327 176.600 -0.032 0.000 0.893 220 E CA -1.052 55.328 56.400 -0.034 0.000 0.761 220 E CB 2.655 32.321 29.700 -0.056 0.000 1.133 220 E HN 0.462 nan 8.360 nan 0.000 0.409 221 V N 2.229 122.091 119.914 -0.087 0.000 2.465 221 V HA 0.560 4.722 4.120 0.071 0.000 0.279 221 V C 0.519 176.571 176.094 -0.070 0.000 1.045 221 V CA -0.415 61.851 62.300 -0.056 0.000 0.938 221 V CB 1.432 33.185 31.823 -0.117 0.000 0.986 221 V HN 0.790 nan 8.190 nan 0.000 0.467 222 G N 3.722 112.557 108.800 0.057 0.000 2.590 222 G HA2 0.544 4.547 3.960 0.071 0.000 0.310 222 G HA3 0.544 4.547 3.960 0.071 0.000 0.310 222 G C -1.814 173.289 174.900 0.338 0.000 1.347 222 G CA -0.400 44.756 45.100 0.094 0.000 0.963 222 G HN 0.543 nan 8.290 nan 0.000 0.494 223 W N 2.204 123.494 121.300 -0.016 0.000 2.363 223 W HA 0.471 5.173 4.660 0.070 0.000 0.314 223 W C 0.420 176.954 176.519 0.025 0.000 0.994 223 W CA -1.686 55.666 57.345 0.010 0.000 1.449 223 W CB 1.112 30.577 29.460 0.008 0.000 1.248 223 W HN 0.402 nan 8.180 nan 0.000 0.409 224 R N 3.168 123.808 120.500 0.234 0.000 2.205 224 R HA 0.182 4.564 4.340 0.071 0.000 0.342 224 R C 0.170 176.600 176.300 0.217 0.000 1.058 224 R CA -0.155 56.049 56.100 0.174 0.000 0.904 224 R CB 0.563 30.958 30.300 0.157 0.000 1.089 224 R HN 0.234 nan 8.270 nan 0.000 0.471 225 E N 3.753 124.049 120.200 0.160 0.000 2.313 225 E HA 0.036 4.428 4.350 0.071 0.000 0.276 225 E C -0.804 175.890 176.600 0.156 0.000 1.031 225 E CA -0.039 56.463 56.400 0.170 0.000 0.857 225 E CB 0.880 30.643 29.700 0.105 0.000 1.040 225 E HN 0.412 nan 8.360 nan 0.000 0.408 226 W N 0.980 122.235 121.300 -0.075 0.000 2.512 226 W HA 0.233 4.935 4.660 0.070 0.000 0.335 226 W C 0.564 176.975 176.519 -0.180 0.000 1.088 226 W CA -0.652 56.615 57.345 -0.130 0.000 1.236 226 W CB 0.799 30.189 29.460 -0.117 0.000 1.307 226 W HN 0.428 nan 8.180 nan 0.000 0.567 227 E N 1.566 121.684 120.200 -0.137 0.000 2.146 227 E HA 0.475 4.868 4.350 0.071 0.000 0.282 227 E C -1.466 175.046 176.600 -0.147 0.000 0.989 227 E CA -0.283 55.992 56.400 -0.208 0.000 0.799 227 E CB 0.807 30.259 29.700 -0.414 0.000 1.088 227 E HN 0.252 nan 8.360 nan 0.000 0.397 228 V N 4.170 124.058 119.914 -0.044 0.000 2.357 228 V HA 0.640 4.803 4.120 0.071 0.000 0.281 228 V C -0.147 175.932 176.094 -0.024 0.000 1.015 228 V CA -0.349 61.942 62.300 -0.014 0.000 0.827 228 V CB 1.022 32.850 31.823 0.008 0.000 1.018 228 V HN 0.703 nan 8.190 nan 0.000 0.432 229 R N 3.474 123.959 120.500 -0.024 0.000 2.680 229 R HA 0.787 5.169 4.340 0.071 0.000 0.278 229 R C -0.488 175.817 176.300 0.008 0.000 1.582 229 R CA 0.142 56.238 56.100 -0.007 0.000 1.177 229 R CB 0.636 30.933 30.300 -0.005 0.000 1.232 229 R HN 1.414 nan 8.270 nan 0.000 0.528 230 L N 1.472 122.702 121.223 0.011 0.000 2.540 230 L HA 0.684 5.066 4.340 0.071 0.000 0.276 230 L C 0.534 177.419 176.870 0.026 0.000 1.212 230 L CA 0.077 54.930 54.840 0.021 0.000 0.893 230 L CB -0.656 41.413 42.059 0.016 0.000 1.138 230 L HN 0.854 nan 8.230 nan 0.000 0.491 231 P HA 0.322 nan 4.420 nan 0.000 0.229 231 P C 0.607 177.943 177.300 0.061 0.000 1.160 231 P CA 1.131 64.258 63.100 0.045 0.000 0.777 231 P CB -0.018 nan 31.700 nan 0.000 0.814 232 V N -0.124 119.825 119.914 0.058 0.000 2.585 232 V HA 0.478 4.640 4.120 0.071 0.000 0.296 232 V C 0.544 176.652 176.094 0.024 0.000 1.035 232 V CA 0.560 62.900 62.300 0.067 0.000 1.084 232 V CB 0.524 32.375 31.823 0.047 0.000 0.953 232 V HN 0.585 nan 8.190 nan 0.000 0.483 233 A N 5.084 127.937 122.820 0.054 0.000 2.599 233 A HA 0.683 5.045 4.320 0.071 0.000 0.300 233 A C -0.755 176.930 177.584 0.169 0.000 1.151 233 A CA -0.590 51.508 52.037 0.100 0.000 0.883 233 A CB 0.431 19.531 19.000 0.166 0.000 1.480 233 A HN 1.379 nan 8.150 nan 0.000 0.401 234 H N -0.638 118.413 119.070 -0.032 0.000 3.042 234 H HA 0.767 5.366 4.556 0.071 0.000 0.346 234 H C -3.548 171.225 175.328 -0.924 0.000 1.294 234 H CA -2.089 53.638 56.048 -0.536 0.000 1.141 234 H CB 0.709 30.214 29.762 -0.428 0.000 1.872 234 H HN 0.200 nan 8.280 nan 0.000 0.541 235 P HA 0.047 nan 4.420 nan 0.000 0.266 235 P C -0.231 176.814 177.300 -0.424 0.000 1.195 235 P CA -0.059 62.405 63.100 -1.060 0.000 0.768 235 P CB 0.555 31.734 31.700 -0.867 0.000 0.838 236 R N 2.052 122.368 120.500 -0.306 0.000 2.585 236 R HA 0.032 4.414 4.340 0.071 0.000 0.275 236 R C 0.935 177.170 176.300 -0.108 0.000 1.018 236 R CA 0.108 56.084 56.100 -0.206 0.000 1.072 236 R CB -0.112 30.132 30.300 -0.093 0.000 0.953 236 R HN 0.446 nan 8.270 nan 0.000 0.419 237 F N 0.969 120.956 119.950 0.062 0.000 2.171 237 F HA -0.153 4.416 4.527 0.071 0.000 0.300 237 F C 1.865 177.654 175.800 -0.018 0.000 1.090 237 F CA 1.507 59.501 58.000 -0.010 0.000 1.293 237 F CB -0.380 38.611 39.000 -0.015 0.000 1.013 237 F HN 0.533 nan 8.300 nan 0.000 0.486 238 Q N 1.215 121.117 119.800 0.169 0.000 2.322 238 Q HA 0.614 4.997 4.340 0.071 0.000 0.265 238 Q C -0.466 175.561 176.000 0.045 0.000 0.985 238 Q CA -0.794 55.062 55.803 0.089 0.000 0.849 238 Q CB 1.148 29.937 28.738 0.085 0.000 1.274 238 Q HN 0.271 nan 8.270 nan 0.000 0.449 239 Q N 0.248 120.062 119.800 0.023 0.000 2.484 239 Q HA 0.587 4.969 4.340 0.071 0.000 0.285 239 Q C -0.626 175.364 176.000 -0.016 0.000 1.097 239 Q CA -1.117 54.690 55.803 0.007 0.000 0.802 239 Q CB 2.291 31.030 28.738 0.002 0.000 1.444 239 Q HN 0.581 nan 8.270 nan 0.000 0.429 240 V N 1.681 121.571 119.914 -0.040 0.000 2.450 240 V HA 0.063 4.225 4.120 0.071 0.000 0.281 240 V C 1.339 177.375 176.094 -0.096 0.000 1.019 240 V CA 0.951 63.189 62.300 -0.103 0.000 1.062 240 V CB 0.290 31.998 31.823 -0.193 0.000 0.979 240 V HN 1.045 nan 8.190 nan 0.000 0.477 241 G N 3.353 112.106 108.800 -0.078 0.000 2.426 241 G HA2 -0.002 4.001 3.960 0.071 0.000 0.214 241 G HA3 -0.002 4.001 3.960 0.071 0.000 0.214 241 G C 0.385 175.266 174.900 -0.032 0.000 1.156 241 G CA 0.487 45.561 45.100 -0.044 0.000 0.802 241 G HN 0.781 nan 8.290 nan 0.000 0.534 242 H N -1.886 117.052 119.070 -0.219 0.000 3.112 242 H HA 0.426 5.024 4.556 0.071 0.000 0.347 242 H C 0.557 175.673 175.328 -0.354 0.000 1.188 242 H CA 0.129 56.002 56.048 -0.292 0.000 1.240 242 H CB 1.331 30.931 29.762 -0.269 0.000 1.920 242 H HN 0.017 nan 8.280 nan 0.000 0.535 243 T N 1.363 115.311 114.554 -1.010 0.000 3.272 243 T HA 0.758 5.151 4.350 0.071 0.000 0.247 243 T C 0.459 174.535 174.700 -1.040 0.000 0.990 243 T CA 0.435 62.034 62.100 -0.835 0.000 1.213 243 T CB 0.069 68.526 68.868 -0.685 0.000 1.124 243 T HN 0.816 nan 8.240 nan 0.000 0.401 244 A N 0.097 122.181 122.820 -1.227 0.000 2.601 244 A HA 0.671 5.033 4.320 0.071 0.000 0.291 244 A C -1.828 175.289 177.584 -0.778 0.000 1.075 244 A CA -1.034 50.390 52.037 -1.020 0.000 0.671 244 A CB 0.411 18.537 19.000 -1.457 0.000 1.277 244 A HN 0.292 nan 8.150 nan 0.000 0.417 245 F N 0.288 120.103 119.950 -0.225 0.000 2.375 245 F HA 0.603 5.173 4.527 0.071 0.000 0.333 245 F C 0.347 176.075 175.800 -0.119 0.000 1.104 245 F CA -0.216 57.728 58.000 -0.093 0.000 1.149 245 F CB 1.095 40.089 39.000 -0.011 0.000 1.190 245 F HN 0.321 nan 8.300 nan 0.000 0.533 246 L N 3.274 124.574 121.223 0.128 0.000 2.307 246 L HA 0.645 5.027 4.340 0.071 0.000 0.284 246 L C -0.942 175.987 176.870 0.098 0.000 1.023 246 L CA -0.951 53.944 54.840 0.092 0.000 0.810 246 L CB 1.646 43.740 42.059 0.058 0.000 1.231 246 L HN 0.276 nan 8.230 nan 0.000 0.423 247 V N 2.296 122.254 119.914 0.074 0.000 2.487 247 V HA 0.673 4.835 4.120 0.071 0.000 0.298 247 V C -0.002 176.119 176.094 0.046 0.000 1.028 247 V CA -0.523 61.810 62.300 0.055 0.000 0.860 247 V CB 1.685 33.529 31.823 0.035 0.000 0.991 247 V HN 0.849 nan 8.190 nan 0.000 0.427 248 A N 6.355 129.219 122.820 0.074 0.000 2.304 248 A HA 0.902 5.265 4.320 0.071 0.000 0.314 248 A C -0.955 176.740 177.584 0.185 0.000 1.187 248 A CA -0.456 51.666 52.037 0.140 0.000 0.810 248 A CB 0.747 19.826 19.000 0.132 0.000 1.183 248 A HN 0.799 nan 8.150 nan 0.000 0.487 249 L N 2.351 123.662 121.223 0.147 0.000 2.341 249 L HA 0.593 4.975 4.340 0.071 0.000 0.278 249 L C 0.344 177.295 176.870 0.136 0.000 1.005 249 L CA -0.513 54.363 54.840 0.060 0.000 0.818 249 L CB 1.927 43.793 42.059 -0.322 0.000 1.259 249 L HN 0.811 nan 8.230 nan 0.000 0.418 250 R N 2.497 123.038 120.500 0.068 0.000 2.295 250 R HA 0.388 4.770 4.340 0.071 0.000 0.324 250 R C -0.353 175.924 176.300 -0.039 0.000 0.968 250 R CA -0.901 55.031 56.100 -0.280 0.000 0.837 250 R CB 1.161 31.165 30.300 -0.493 0.000 1.133 250 R HN 0.463 nan 8.270 nan 0.000 0.450 251 R N 4.442 124.888 120.500 -0.091 0.000 2.489 251 R HA 0.050 4.432 4.340 0.071 0.000 0.287 251 R C -0.982 175.214 176.300 -0.175 0.000 1.053 251 R CA -0.054 55.865 56.100 -0.301 0.000 1.036 251 R CB 0.273 30.418 30.300 -0.259 0.000 0.966 251 R HN 0.503 nan 8.270 nan 0.000 0.432 252 W N 2.672 123.868 121.300 -0.173 0.000 2.367 252 W HA 0.675 5.378 4.660 0.071 0.000 0.369 252 W C -0.617 175.835 176.519 -0.111 0.000 1.276 252 W CA -1.010 56.266 57.345 -0.116 0.000 1.415 252 W CB -0.236 29.175 29.460 -0.080 0.000 1.306 252 W HN 0.564 nan 8.180 nan 0.000 0.669 253 K N 1.401 121.995 120.400 0.323 0.000 2.227 253 K HA 0.619 4.982 4.320 0.071 0.000 0.280 253 K C 0.186 176.944 176.600 0.263 0.000 1.041 253 K CA -0.195 56.209 56.287 0.194 0.000 0.905 253 K CB 0.111 32.664 32.500 0.090 0.000 1.068 253 K HN 1.051 nan 8.250 nan 0.000 0.470 254 G N 0.000 108.937 108.800 0.228 0.000 5.446 254 G HA2 0.000 4.002 3.960 0.071 0.000 0.244 254 G HA3 0.000 4.002 3.960 0.071 0.000 0.244 254 G CA 0.000 45.210 45.100 0.184 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925