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 2f8j_1_B DATA FIRST_RESID 2 DATA SEQUENCE NPLDLIAKRA YPYETEKRDK TYLALNENPF PFPEDLVDEV FRRLNSDALR DATA SEQUENCE IYYDSPDEEL IEKILSYLDT DFLSKNNVSV GNGADEIIYV MMLMFDRSVF DATA SEQUENCE FPPTYSCYRI FAKAVGAKFL EVPLTKDLRI PEVNVGEGDV VFIPNPNNPT DATA SEQUENCE GHVFEREEIE RILKTGAFVA LDEAYYEFHG ESYVDFLKKY ENLAVIRTFS DATA SEQUENCE KAFSLAAQRV GYVVASEKFI DAYNRVRLPF NVSYVSQMFA KVALDHREIF DATA SEQUENCE EERTKFIVEE RERMKSALRE MGYRITDSRG NFVFVFMEKE EKERLLEHLR DATA SEQUENCE TKNVAVRSFR EGVRITIGKR EENDMILREL EVF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.520 175.510 0.016 0.000 1.280 2 N CA 0.000 53.058 53.050 0.014 0.000 0.885 2 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 P HA -0.105 nan 4.420 nan 0.000 0.218 3 P C 1.345 178.658 177.300 0.022 0.000 1.146 3 P CA 0.670 63.782 63.100 0.019 0.000 0.813 3 P CB 0.294 32.005 31.700 0.018 0.000 0.778 4 L N -1.694 119.541 121.223 0.020 0.000 2.217 4 L HA -0.107 4.232 4.340 -0.002 0.000 0.211 4 L C 2.572 179.456 176.870 0.025 0.000 1.107 4 L CA 1.733 56.587 54.840 0.022 0.000 0.783 4 L CB -1.730 40.341 42.059 0.019 0.000 0.919 4 L HN 0.032 nan 8.230 nan 0.000 0.442 5 D N 0.620 121.034 120.400 0.023 0.000 2.144 5 D HA 0.008 4.647 4.640 -0.002 0.000 0.200 5 D C 2.414 178.731 176.300 0.027 0.000 0.978 5 D CA 1.814 55.828 54.000 0.024 0.000 0.833 5 D CB -0.582 40.230 40.800 0.020 0.000 0.961 5 D HN 0.207 nan 8.370 nan 0.000 0.470 6 L N 0.321 121.561 121.223 0.028 0.000 2.083 6 L HA 0.123 4.462 4.340 -0.002 0.000 0.209 6 L C 2.811 179.704 176.870 0.038 0.000 1.083 6 L CA 1.904 56.764 54.840 0.032 0.000 0.752 6 L CB -1.360 40.717 42.059 0.031 0.000 0.899 6 L HN 0.593 nan 8.230 nan 0.000 0.433 7 I N -0.066 120.527 120.570 0.037 0.000 2.439 7 I HA -0.136 4.033 4.170 -0.002 0.000 0.251 7 I C 2.994 179.138 176.117 0.044 0.000 1.139 7 I CA 1.054 62.380 61.300 0.043 0.000 1.438 7 I CB -0.764 37.261 38.000 0.041 0.000 1.085 7 I HN 0.425 nan 8.210 nan 0.000 0.427 8 A N 1.741 124.584 122.820 0.039 0.000 1.877 8 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 8 A C 2.694 180.301 177.584 0.038 0.000 1.186 8 A CA 2.679 54.739 52.037 0.038 0.000 0.620 8 A CB -0.885 18.134 19.000 0.032 0.000 0.822 8 A HN 0.380 nan 8.150 nan 0.000 0.443 9 K N -0.972 119.450 120.400 0.037 0.000 2.002 9 K HA -0.092 4.227 4.320 -0.002 0.000 0.209 9 K C 2.509 179.137 176.600 0.047 0.000 1.048 9 K CA 2.615 58.925 56.287 0.038 0.000 0.930 9 K CB -1.441 31.081 32.500 0.036 0.000 0.714 9 K HN 0.725 nan 8.250 nan 0.000 0.438 10 R N 0.354 120.886 120.500 0.053 0.000 2.073 10 R HA 0.560 4.899 4.340 -0.002 0.000 0.229 10 R C 1.900 178.242 176.300 0.069 0.000 1.120 10 R CA 1.302 57.441 56.100 0.066 0.000 0.967 10 R CB -1.096 29.245 30.300 0.069 0.000 0.862 10 R HN 0.947 nan 8.270 nan 0.000 0.436 11 A N -1.564 121.293 122.820 0.061 0.000 2.303 11 A HA 0.645 4.964 4.320 -0.002 0.000 0.317 11 A C 0.365 177.980 177.584 0.052 0.000 1.149 11 A CA -0.240 51.833 52.037 0.060 0.000 0.822 11 A CB -0.122 18.919 19.000 0.069 0.000 1.131 11 A HN 1.321 nan 8.150 nan 0.000 0.493 12 Y N 1.494 121.819 120.300 0.041 0.000 2.411 12 Y HA 0.491 5.040 4.550 -0.002 0.000 0.333 12 Y C -1.546 174.386 175.900 0.053 0.000 1.186 12 Y CA -1.927 56.191 58.100 0.030 0.000 1.381 12 Y CB -1.041 nan 38.460 nan 0.000 1.273 12 Y HN 0.809 nan 8.280 nan 0.000 0.546 13 P HA 0.142 nan 4.420 nan 0.000 0.272 13 P C -1.299 176.065 177.300 0.107 0.000 1.223 13 P CA 0.068 63.210 63.100 0.070 0.000 0.784 13 P CB 0.656 32.377 31.700 0.035 0.000 0.923 14 Y N 0.226 120.528 120.300 0.002 0.000 2.313 14 Y HA 0.476 5.025 4.550 -0.001 0.000 0.332 14 Y C -0.003 175.894 175.900 -0.005 0.000 1.071 14 Y CA -0.056 58.045 58.100 0.001 0.000 1.169 14 Y CB 0.471 38.938 38.460 0.011 0.000 1.192 14 Y HN 0.609 nan 8.280 nan 0.000 0.487 15 E N 2.658 122.504 120.200 -0.591 0.000 2.308 15 E HA 0.699 5.048 4.350 -0.002 0.000 0.275 15 E C -1.132 175.119 176.600 -0.582 0.000 0.890 15 E CA -0.390 55.720 56.400 -0.483 0.000 0.754 15 E CB 1.024 nan 29.700 nan 0.000 1.207 15 E HN 1.049 nan 8.360 nan 0.000 0.426 16 T N 0.111 114.405 114.554 -0.433 0.000 2.767 16 T HA 0.718 5.067 4.350 -0.002 0.000 0.284 16 T C 0.198 174.802 174.700 -0.160 0.000 0.973 16 T CA 0.180 62.114 62.100 -0.276 0.000 0.996 16 T CB 0.576 69.326 68.868 -0.197 0.000 0.927 16 T HN 1.051 nan 8.240 nan 0.000 0.456 17 E N 1.515 121.644 120.200 -0.119 0.000 2.145 17 E HA 0.670 5.018 4.350 -0.002 0.000 0.270 17 E C 0.022 176.585 176.600 -0.062 0.000 0.906 17 E CA -0.800 55.556 56.400 -0.073 0.000 0.761 17 E CB 0.236 nan 29.700 nan 0.000 1.116 17 E HN 1.116 nan 8.360 nan 0.000 0.408 18 K N 3.083 123.453 120.400 -0.050 0.000 2.382 18 K HA 0.285 4.604 4.320 -0.002 0.000 0.286 18 K C 0.361 176.941 176.600 -0.033 0.000 1.062 18 K CA -0.230 56.027 56.287 -0.050 0.000 1.000 18 K CB -0.395 32.083 32.500 -0.038 0.000 0.954 18 K HN 0.605 nan 8.250 nan 0.000 0.470 19 R N 2.540 122.990 120.500 -0.082 0.000 2.585 19 R HA 0.000 4.339 4.340 -0.002 0.000 0.275 19 R C -0.255 176.064 176.300 0.031 0.000 1.018 19 R CA -0.214 55.838 56.100 -0.079 0.000 1.072 19 R CB 0.427 30.546 30.300 -0.302 0.000 0.953 19 R HN 0.775 nan 8.270 nan 0.000 0.419 20 D N 2.054 122.548 120.400 0.157 0.000 2.357 20 D HA 0.015 4.654 4.640 -0.002 0.000 0.242 20 D C 1.332 177.686 176.300 0.090 0.000 1.153 20 D CA 0.314 54.374 54.000 0.100 0.000 0.918 20 D CB 1.006 41.858 40.800 0.086 0.000 1.181 20 D HN 0.524 nan 8.370 nan 0.000 0.435 21 K N 0.942 121.367 120.400 0.042 0.000 2.034 21 K HA -0.125 4.194 4.320 -0.002 0.000 0.214 21 K C 1.260 177.889 176.600 0.049 0.000 1.051 21 K CA 1.461 57.766 56.287 0.030 0.000 0.931 21 K CB -0.971 31.535 32.500 0.010 0.000 0.715 21 K HN 0.495 nan 8.250 nan 0.000 0.446 22 T N 0.175 114.756 114.554 0.046 0.000 2.929 22 T HA 0.437 4.786 4.350 -0.002 0.000 0.331 22 T C -1.351 173.386 174.700 0.061 0.000 1.120 22 T CA -0.300 61.824 62.100 0.041 0.000 0.973 22 T CB -0.008 68.861 68.868 0.002 0.000 1.036 22 T HN 0.333 nan 8.240 nan 0.000 0.502 23 Y N 3.983 124.261 120.300 -0.036 0.000 2.369 23 Y HA 0.501 5.050 4.550 -0.002 0.000 0.337 23 Y C -0.203 175.676 175.900 -0.036 0.000 0.961 23 Y CA -1.077 57.001 58.100 -0.037 0.000 1.186 23 Y CB 0.528 38.970 38.460 -0.031 0.000 1.139 23 Y HN 0.539 nan 8.280 nan 0.000 0.494 24 L N 6.319 127.342 121.223 -0.333 0.000 3.059 24 L HA 0.458 4.797 4.340 -0.002 0.000 0.298 24 L C 0.687 177.382 176.870 -0.292 0.000 1.304 24 L CA 0.095 54.813 54.840 -0.202 0.000 0.855 24 L CB 0.528 42.505 42.059 -0.137 0.000 1.266 24 L HN 0.763 nan 8.230 nan 0.000 0.572 25 A N -0.278 122.257 122.820 -0.474 0.000 2.456 25 A HA 0.468 4.787 4.320 -0.002 0.000 0.237 25 A C 1.047 178.564 177.584 -0.112 0.000 1.217 25 A CA 0.142 51.939 52.037 -0.400 0.000 0.962 25 A CB 0.476 19.052 19.000 -0.706 0.000 1.079 25 A HN 0.396 nan 8.150 nan 0.000 0.536 26 L N -0.483 120.779 121.223 0.066 0.000 3.229 26 L HA 0.227 4.566 4.340 -0.002 0.000 0.286 26 L C -0.242 176.720 176.870 0.154 0.000 1.239 26 L CA -0.279 54.655 54.840 0.156 0.000 1.035 26 L CB 0.309 42.525 42.059 0.260 0.000 1.408 26 L HN 0.263 nan 8.230 nan 0.000 0.593 27 N N 1.398 120.167 118.700 0.115 0.000 2.735 27 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 27 N C -0.039 175.588 175.510 0.194 0.000 1.083 27 N CA 0.950 54.101 53.050 0.169 0.000 0.703 27 N CB -0.996 37.659 38.487 0.280 0.000 1.005 27 N HN 0.527 nan 8.380 nan 0.000 0.550 28 E N 0.287 120.585 120.200 0.164 0.000 2.343 28 E HA 0.178 4.527 4.350 -0.002 0.000 0.269 28 E C 0.661 177.346 176.600 0.141 0.000 1.047 28 E CA -0.683 55.815 56.400 0.163 0.000 0.874 28 E CB 0.717 30.507 29.700 0.149 0.000 1.033 28 E HN 0.153 nan 8.360 nan 0.000 0.409 29 N N 2.531 121.341 118.700 0.184 0.000 2.454 29 N HA -0.017 4.721 4.740 -0.002 0.000 0.254 29 N C -1.770 173.778 175.510 0.063 0.000 1.228 29 N CA -1.022 52.142 53.050 0.191 0.000 0.900 29 N CB 0.827 39.505 38.487 0.318 0.000 1.089 29 N HN 0.228 nan 8.380 nan 0.000 0.449 30 P HA 0.077 nan 4.420 nan 0.000 0.229 30 P C -0.543 176.520 177.300 -0.394 0.000 1.160 30 P CA 0.914 63.798 63.100 -0.360 0.000 0.777 30 P CB 0.116 31.392 31.700 -0.707 0.000 0.814 31 F N 1.437 121.461 119.950 0.123 0.000 2.421 31 F HA 0.398 4.924 4.527 -0.002 0.000 0.337 31 F C -1.792 174.086 175.800 0.129 0.000 1.105 31 F CA -3.189 54.864 58.000 0.088 0.000 1.049 31 F CB 0.071 39.104 39.000 0.055 0.000 1.139 31 F HN -0.222 nan 8.300 nan 0.000 0.479 32 P HA 0.010 nan 4.420 nan 0.000 0.272 32 P C -0.530 176.952 177.300 0.303 0.000 1.230 32 P CA -0.226 63.021 63.100 0.246 0.000 0.788 32 P CB 0.622 32.425 31.700 0.173 0.000 0.949 33 F N 3.030 123.095 119.950 0.191 0.000 2.529 33 F HA 0.201 4.727 4.527 -0.002 0.000 0.365 33 F C -1.803 174.105 175.800 0.181 0.000 1.102 33 F CA -1.757 56.392 58.000 0.248 0.000 1.271 33 F CB -0.406 38.742 39.000 0.246 0.000 1.120 33 F HN 0.208 nan 8.300 nan 0.000 0.579 34 P HA 0.001 nan 4.420 nan 0.000 0.265 34 P C 0.292 177.539 177.300 -0.089 0.000 1.193 34 P CA 0.143 63.087 63.100 -0.260 0.000 0.765 34 P CB 0.591 32.028 31.700 -0.438 0.000 0.823 35 E N 1.801 121.989 120.200 -0.019 0.000 2.077 35 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 35 E C 1.091 177.700 176.600 0.014 0.000 0.989 35 E CA 1.392 57.814 56.400 0.037 0.000 0.800 35 E CB -0.274 29.434 29.700 0.013 0.000 0.746 35 E HN 0.484 nan 8.360 nan 0.000 0.452 36 D N 0.510 120.879 120.400 -0.051 0.000 2.149 36 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 36 D C 2.051 178.307 176.300 -0.074 0.000 0.990 36 D CA 0.709 54.667 54.000 -0.071 0.000 0.839 36 D CB -0.133 40.597 40.800 -0.115 0.000 0.948 36 D HN 0.197 nan 8.370 nan 0.000 0.460 37 L N -0.052 121.116 121.223 -0.091 0.000 2.270 37 L HA -0.031 4.308 4.340 -0.002 0.000 0.210 37 L C 2.350 179.353 176.870 0.221 0.000 1.104 37 L CA 0.211 55.035 54.840 -0.026 0.000 0.804 37 L CB -0.119 41.850 42.059 -0.151 0.000 0.937 37 L HN -0.068 nan 8.230 nan 0.000 0.450 38 V N 0.077 120.188 119.914 0.328 0.000 2.407 38 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 38 V C 2.062 178.282 176.094 0.210 0.000 1.055 38 V CA 1.815 64.338 62.300 0.372 0.000 1.049 38 V CB -0.489 31.562 31.823 0.381 0.000 0.662 38 V HN 0.417 nan 8.190 nan 0.000 0.455 39 D N -0.181 120.287 120.400 0.113 0.000 2.097 39 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 39 D C 2.137 178.478 176.300 0.068 0.000 0.984 39 D CA 1.530 55.575 54.000 0.075 0.000 0.826 39 D CB -0.219 40.596 40.800 0.025 0.000 0.973 39 D HN 0.617 nan 8.370 nan 0.000 0.460 40 E N 0.741 120.953 120.200 0.019 0.000 2.051 40 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 40 E C 2.077 178.645 176.600 -0.054 0.000 0.991 40 E CA 0.932 57.325 56.400 -0.012 0.000 0.799 40 E CB 0.057 29.735 29.700 -0.037 0.000 0.748 40 E HN -0.035 nan 8.360 nan 0.000 0.449 41 V N 0.455 120.297 119.914 -0.119 0.000 2.277 41 V HA -0.291 3.828 4.120 -0.002 0.000 0.253 41 V C 2.119 178.017 176.094 -0.326 0.000 1.067 41 V CA 2.158 64.246 62.300 -0.352 0.000 1.047 41 V CB -0.632 30.726 31.823 -0.775 0.000 0.649 41 V HN 0.332 nan 8.190 nan 0.000 0.447 42 F N 0.421 120.254 119.950 -0.196 0.000 2.456 42 F HA -0.009 4.517 4.527 -0.002 0.000 0.298 42 F C 2.359 178.110 175.800 -0.081 0.000 1.104 42 F CA 1.246 59.171 58.000 -0.126 0.000 1.435 42 F CB -0.287 38.668 39.000 -0.075 0.000 1.078 42 F HN 0.190 nan 8.300 nan 0.000 0.546 43 R N -0.028 120.505 120.500 0.055 0.000 2.310 43 R HA 0.134 4.472 4.340 -0.002 0.000 0.202 43 R C 1.336 177.625 176.300 -0.019 0.000 0.933 43 R CA 0.430 56.545 56.100 0.025 0.000 1.054 43 R CB -0.280 30.038 30.300 0.030 0.000 0.985 43 R HN 0.148 nan 8.270 nan 0.000 0.489 44 R N 0.460 120.914 120.500 -0.076 0.000 2.362 44 R HA 0.299 4.638 4.340 -0.002 0.000 0.227 44 R C 0.007 176.246 176.300 -0.102 0.000 0.905 44 R CA -0.158 55.888 56.100 -0.089 0.000 1.067 44 R CB 0.412 30.635 30.300 -0.129 0.000 1.078 44 R HN 0.153 nan 8.270 nan 0.000 0.516 45 L N 1.873 123.014 121.223 -0.138 0.000 2.349 45 L HA 0.186 4.524 4.340 -0.002 0.000 0.275 45 L C -0.032 176.863 176.870 0.041 0.000 1.115 45 L CA -0.473 54.310 54.840 -0.095 0.000 0.820 45 L CB 0.699 42.606 42.059 -0.254 0.000 1.135 45 L HN -0.042 nan 8.230 nan 0.000 0.445 46 N N 0.642 119.426 118.700 0.140 0.000 2.476 46 N HA 0.087 4.826 4.740 -0.002 0.000 0.257 46 N C 0.734 176.223 175.510 -0.034 0.000 0.970 46 N CA -0.286 52.778 53.050 0.023 0.000 0.938 46 N CB 1.566 40.045 38.487 -0.013 0.000 1.144 46 N HN 0.586 nan 8.380 nan 0.000 0.500 47 S N 2.151 117.838 115.700 -0.022 0.000 2.419 47 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 47 S C 1.291 175.843 174.600 -0.080 0.000 1.016 47 S CA 1.130 59.309 58.200 -0.035 0.000 0.974 47 S CB -0.153 63.041 63.200 -0.010 0.000 0.786 47 S HN 0.580 nan 8.310 nan 0.000 0.492 48 D N 1.933 122.283 120.400 -0.084 0.000 2.264 48 D HA 0.109 4.747 4.640 -0.002 0.000 0.208 48 D C 1.899 178.103 176.300 -0.160 0.000 0.966 48 D CA 1.061 55.003 54.000 -0.098 0.000 0.864 48 D CB -0.438 40.321 40.800 -0.069 0.000 0.933 48 D HN 0.540 nan 8.370 nan 0.000 0.499 49 A N -0.316 122.349 122.820 -0.259 0.000 2.067 49 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 49 A C 2.237 179.536 177.584 -0.475 0.000 1.156 49 A CA 0.344 52.114 52.037 -0.446 0.000 0.683 49 A CB -0.489 17.983 19.000 -0.879 0.000 0.808 49 A HN 0.314 nan 8.150 nan 0.000 0.455 50 L N -0.064 120.951 121.223 -0.345 0.000 2.191 50 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 50 L C 2.684 179.430 176.870 -0.208 0.000 1.103 50 L CA 1.604 56.309 54.840 -0.225 0.000 0.769 50 L CB -0.413 41.579 42.059 -0.111 0.000 0.908 50 L HN 0.583 nan 8.230 nan 0.000 0.438 51 R N 1.462 121.845 120.500 -0.195 0.000 2.275 51 R HA 0.048 4.387 4.340 -0.002 0.000 0.199 51 R C 0.801 176.947 176.300 -0.258 0.000 0.989 51 R CA 0.214 56.199 56.100 -0.192 0.000 1.016 51 R CB -0.457 29.762 30.300 -0.135 0.000 0.918 51 R HN 0.413 nan 8.270 nan 0.000 0.473 52 I N -2.779 117.636 120.570 -0.259 0.000 2.707 52 I HA 0.386 4.555 4.170 -0.002 0.000 0.309 52 I C -0.952 174.941 176.117 -0.375 0.000 1.001 52 I CA -1.691 59.448 61.300 -0.269 0.000 1.129 52 I CB 1.060 38.989 38.000 -0.118 0.000 1.308 52 I HN -0.235 nan 8.210 nan 0.000 0.466 53 Y N 3.572 123.705 120.300 -0.277 0.000 2.637 53 Y HA 0.153 4.702 4.550 -0.001 0.000 0.350 53 Y C -0.395 175.327 175.900 -0.297 0.000 1.069 53 Y CA 0.395 58.156 58.100 -0.566 0.000 1.397 53 Y CB -0.453 37.326 38.460 -1.136 0.000 1.163 53 Y HN 0.418 nan 8.280 nan 0.000 0.527 54 Y N 3.971 124.221 120.300 -0.082 0.000 2.327 54 Y HA 0.208 4.756 4.550 -0.002 0.000 0.336 54 Y C 0.252 176.331 175.900 0.299 0.000 1.035 54 Y CA -1.245 56.895 58.100 0.067 0.000 1.165 54 Y CB 0.339 38.805 38.460 0.010 0.000 1.181 54 Y HN 0.564 nan 8.280 nan 0.000 0.494 55 D N 3.128 123.391 120.400 -0.228 0.000 2.506 55 D HA -0.024 4.615 4.640 -0.002 0.000 0.234 55 D C -0.641 175.689 176.300 0.050 0.000 1.143 55 D CA 0.738 54.718 54.000 -0.033 0.000 0.871 55 D CB 1.048 41.742 40.800 -0.177 0.000 1.190 55 D HN 0.405 nan 8.370 nan 0.000 0.459 56 S N 1.947 117.701 115.700 0.089 0.000 2.789 56 S HA 0.414 4.883 4.470 -0.002 0.000 0.286 56 S C -2.700 171.923 174.600 0.039 0.000 1.153 56 S CA -1.305 56.963 58.200 0.112 0.000 1.084 56 S CB 1.125 64.417 63.200 0.153 0.000 1.036 56 S HN 0.160 nan 8.310 nan 0.000 0.484 57 P HA 0.329 nan 4.420 nan 0.000 0.279 57 P C -0.838 176.486 177.300 0.039 0.000 1.252 57 P CA -0.437 62.710 63.100 0.078 0.000 0.811 57 P CB 0.508 32.255 31.700 0.079 0.000 1.035 58 D N -0.330 120.107 120.400 0.062 0.000 2.377 58 D HA 0.025 4.664 4.640 -0.002 0.000 0.245 58 D C 0.882 177.197 176.300 0.026 0.000 1.196 58 D CA -0.252 53.755 54.000 0.012 0.000 0.962 58 D CB 0.442 41.280 40.800 0.064 0.000 1.127 58 D HN 0.348 nan 8.370 nan 0.000 0.471 59 E N -0.565 119.642 120.200 0.011 0.000 2.106 59 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 59 E C 1.585 178.197 176.600 0.020 0.000 0.984 59 E CA 1.013 57.421 56.400 0.013 0.000 0.806 59 E CB 0.021 29.725 29.700 0.007 0.000 0.750 59 E HN 0.722 nan 8.360 nan 0.000 0.458 60 E N 0.732 120.950 120.200 0.030 0.000 2.072 60 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 60 E C 2.135 178.741 176.600 0.009 0.000 0.985 60 E CA 0.629 57.044 56.400 0.024 0.000 0.801 60 E CB 0.034 29.756 29.700 0.036 0.000 0.750 60 E HN 0.125 nan 8.360 nan 0.000 0.452 61 L N 1.058 122.288 121.223 0.012 0.000 2.083 61 L HA -0.163 4.175 4.340 -0.002 0.000 0.209 61 L C 2.050 178.908 176.870 -0.020 0.000 1.083 61 L CA 1.387 56.217 54.840 -0.017 0.000 0.752 61 L CB -0.354 41.697 42.059 -0.013 0.000 0.899 61 L HN 0.213 nan 8.230 nan 0.000 0.433 62 I N -0.198 120.373 120.570 0.001 0.000 2.252 62 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 62 I C 2.479 178.592 176.117 -0.008 0.000 1.102 62 I CA 1.232 62.532 61.300 0.000 0.000 1.385 62 I CB -1.268 36.743 38.000 0.020 0.000 1.064 62 I HN 0.399 nan 8.210 nan 0.000 0.414 63 E N 0.900 121.099 120.200 -0.001 0.000 2.085 63 E HA -0.231 4.117 4.350 -0.002 0.000 0.194 63 E C 2.166 178.765 176.600 -0.001 0.000 0.994 63 E CA 1.318 57.718 56.400 0.000 0.000 0.801 63 E CB -0.053 29.651 29.700 0.005 0.000 0.743 63 E HN 0.480 nan 8.360 nan 0.000 0.453 64 K N 0.321 120.717 120.400 -0.007 0.000 2.103 64 K HA -0.062 4.256 4.320 -0.002 0.000 0.204 64 K C 2.168 178.768 176.600 0.000 0.000 1.052 64 K CA 0.834 57.120 56.287 -0.002 0.000 0.945 64 K CB -0.054 32.436 32.500 -0.018 0.000 0.722 64 K HN 0.114 nan 8.250 nan 0.000 0.443 65 I N 1.354 121.894 120.570 -0.051 0.000 2.226 65 I HA -0.297 3.871 4.170 -0.002 0.000 0.245 65 I C 2.179 178.285 176.117 -0.018 0.000 1.100 65 I CA 1.234 62.465 61.300 -0.115 0.000 1.374 65 I CB -0.237 37.589 38.000 -0.290 0.000 1.057 65 I HN 0.117 nan 8.210 nan 0.000 0.413 66 L N -0.340 120.872 121.223 -0.019 0.000 2.083 66 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 66 L C 2.720 179.588 176.870 -0.003 0.000 1.083 66 L CA 1.399 56.227 54.840 -0.019 0.000 0.752 66 L CB -0.543 41.501 42.059 -0.025 0.000 0.899 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 S N -1.024 114.692 115.700 0.027 0.000 2.368 67 S HA -0.237 4.232 4.470 -0.002 0.000 0.224 67 S C 2.061 176.717 174.600 0.092 0.000 1.029 67 S CA 0.954 59.181 58.200 0.045 0.000 0.988 67 S CB -0.316 62.913 63.200 0.049 0.000 0.838 67 S HN 0.461 nan 8.310 nan 0.000 0.462 68 Y N 1.973 122.261 120.300 -0.021 0.000 2.145 68 Y HA -0.019 4.530 4.550 -0.002 0.000 0.286 68 Y C 1.880 177.789 175.900 0.016 0.000 1.145 68 Y CA 1.598 59.702 58.100 0.006 0.000 1.148 68 Y CB -0.568 37.876 38.460 -0.028 0.000 0.981 68 Y HN 0.256 nan 8.280 nan 0.000 0.507 69 L N -0.218 120.965 121.223 -0.065 0.000 2.083 69 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 69 L C 0.750 177.541 176.870 -0.132 0.000 1.083 69 L CA 1.617 56.367 54.840 -0.150 0.000 0.752 69 L CB -0.587 41.423 42.059 -0.082 0.000 0.899 69 L HN 0.204 nan 8.230 nan 0.000 0.433 70 D N 0.692 121.044 120.400 -0.080 0.000 2.746 70 D HA -0.147 4.491 4.640 -0.002 0.000 0.241 70 D C 0.104 176.375 176.300 -0.048 0.000 1.140 70 D CA 0.903 54.872 54.000 -0.051 0.000 0.707 70 D CB -0.624 40.151 40.800 -0.041 0.000 1.034 70 D HN 0.480 nan 8.370 nan 0.000 0.423 71 T N -2.391 112.111 114.554 -0.086 0.000 2.949 71 T HA 0.580 4.929 4.350 -0.002 0.000 0.287 71 T C 1.094 175.769 174.700 -0.041 0.000 1.034 71 T CA -0.059 61.995 62.100 -0.076 0.000 1.018 71 T CB 1.654 70.325 68.868 -0.328 0.000 1.135 71 T HN -0.025 nan 8.240 nan 0.000 0.532 72 D N -0.476 119.967 120.400 0.071 0.000 2.346 72 D HA 0.034 4.672 4.640 -0.002 0.000 0.206 72 D C 1.041 177.416 176.300 0.126 0.000 1.001 72 D CA 0.184 54.243 54.000 0.098 0.000 0.871 72 D CB -0.404 40.479 40.800 0.138 0.000 0.943 72 D HN 0.601 nan 8.370 nan 0.000 0.518 73 F N -0.509 119.454 119.950 0.022 0.000 2.682 73 F HA 0.436 4.962 4.527 -0.002 0.000 0.308 73 F C -0.020 175.800 175.800 0.033 0.000 1.093 73 F CA -0.992 57.023 58.000 0.025 0.000 1.244 73 F CB -0.168 38.846 39.000 0.023 0.000 1.052 73 F HN -0.265 nan 8.300 nan 0.000 0.573 74 L N 2.075 122.981 121.223 -0.528 0.000 2.334 74 L HA 0.554 4.893 4.340 -0.002 0.000 0.277 74 L C 0.422 177.219 176.870 -0.123 0.000 1.075 74 L CA -0.733 53.898 54.840 -0.348 0.000 0.804 74 L CB 1.593 43.399 42.059 -0.422 0.000 1.174 74 L HN 0.350 nan 8.230 nan 0.000 0.438 75 S N 0.527 116.200 115.700 -0.044 0.000 2.745 75 S HA 0.351 4.819 4.470 -0.002 0.000 0.306 75 S C 0.568 175.173 174.600 0.008 0.000 1.137 75 S CA -0.854 57.341 58.200 -0.008 0.000 0.900 75 S CB 1.604 64.816 63.200 0.020 0.000 1.176 75 S HN 0.709 nan 8.310 nan 0.000 0.520 76 K N 0.541 120.951 120.400 0.017 0.000 2.211 76 K HA -0.116 4.202 4.320 -0.002 0.000 0.204 76 K C 0.651 177.279 176.600 0.047 0.000 1.047 76 K CA 1.554 57.857 56.287 0.027 0.000 0.935 76 K CB -0.665 31.849 32.500 0.022 0.000 0.728 76 K HN 0.437 nan 8.250 nan 0.000 0.452 77 N N 1.177 119.908 118.700 0.052 0.000 2.521 77 N HA -0.037 4.702 4.740 -0.002 0.000 0.188 77 N C 0.163 175.733 175.510 0.100 0.000 1.146 77 N CA 0.664 53.757 53.050 0.071 0.000 0.893 77 N CB 0.004 38.529 38.487 0.064 0.000 0.975 77 N HN 0.475 nan 8.380 nan 0.000 0.451 78 N N -0.579 118.176 118.700 0.092 0.000 2.280 78 N HA 0.088 4.827 4.740 -0.002 0.000 0.192 78 N C -0.733 174.854 175.510 0.129 0.000 1.109 78 N CA 0.026 53.144 53.050 0.114 0.000 0.855 78 N CB 0.949 39.479 38.487 0.071 0.000 0.974 78 N HN -0.131 nan 8.380 nan 0.000 0.482 79 V N -0.353 119.634 119.914 0.123 0.000 2.709 79 V HA 0.543 4.662 4.120 -0.002 0.000 0.308 79 V C -0.348 175.840 176.094 0.158 0.000 1.062 79 V CA -0.716 61.668 62.300 0.140 0.000 0.901 79 V CB 1.795 33.680 31.823 0.103 0.000 1.003 79 V HN -0.090 nan 8.190 nan 0.000 0.425 80 S N 2.103 117.918 115.700 0.191 0.000 2.720 80 S HA 0.917 5.385 4.470 -0.002 0.000 0.287 80 S C -1.017 173.739 174.600 0.259 0.000 1.168 80 S CA -0.159 58.178 58.200 0.230 0.000 0.832 80 S CB 2.116 65.520 63.200 0.340 0.000 1.166 80 S HN 1.296 nan 8.310 nan 0.000 0.493 81 V N -0.654 119.441 119.914 0.302 0.000 3.074 81 V HA 1.071 5.190 4.120 -0.002 0.000 0.314 81 V C 0.103 176.401 176.094 0.339 0.000 1.117 81 V CA -0.271 62.205 62.300 0.294 0.000 1.014 81 V CB 1.126 33.082 31.823 0.221 0.000 1.057 81 V HN 1.129 nan 8.190 nan 0.000 0.438 82 G N 0.201 109.171 108.800 0.282 0.000 2.619 82 G HA2 0.420 4.379 3.960 -0.002 0.000 0.296 82 G HA3 0.420 4.379 3.960 -0.002 0.000 0.296 82 G C -1.098 173.903 174.900 0.170 0.000 1.334 82 G CA -0.946 44.308 45.100 0.255 0.000 0.934 82 G HN 0.873 nan 8.290 nan 0.000 0.476 83 N N 0.618 119.389 118.700 0.118 0.000 2.744 83 N HA 0.438 5.177 4.740 -0.002 0.000 0.290 83 N C 0.801 176.356 175.510 0.075 0.000 1.206 83 N CA 1.216 54.310 53.050 0.072 0.000 1.119 83 N CB -0.683 37.819 38.487 0.026 0.000 1.449 83 N HN 1.397 nan 8.380 nan 0.000 0.514 84 G N 0.960 109.824 108.800 0.107 0.000 2.755 84 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.686 84 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.686 84 G C 0.820 175.804 174.900 0.140 0.000 1.427 84 G CA -0.283 44.890 45.100 0.122 0.000 0.873 84 G HN 0.703 nan 8.290 nan 0.000 0.580 85 A N -0.016 122.882 122.820 0.130 0.000 2.024 85 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 85 A C 2.082 179.782 177.584 0.192 0.000 1.164 85 A CA 2.520 54.632 52.037 0.125 0.000 0.643 85 A CB -0.413 18.619 19.000 0.053 0.000 0.806 85 A HN 0.812 nan 8.150 nan 0.000 0.451 86 D N -0.447 120.083 120.400 0.217 0.000 2.116 86 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 86 D C 1.872 178.229 176.300 0.095 0.000 0.998 86 D CA 1.567 55.739 54.000 0.288 0.000 0.836 86 D CB -0.326 40.656 40.800 0.303 0.000 0.951 86 D HN 0.710 nan 8.370 nan 0.000 0.449 87 E N -0.071 120.162 120.200 0.055 0.000 2.110 87 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 87 E C 2.283 179.014 176.600 0.218 0.000 0.988 87 E CA 0.502 56.923 56.400 0.035 0.000 0.804 87 E CB -0.022 29.705 29.700 0.044 0.000 0.745 87 E HN 0.287 nan 8.360 nan 0.000 0.458 88 I N 0.661 121.395 120.570 0.273 0.000 2.202 88 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 88 I C 2.378 178.728 176.117 0.389 0.000 1.091 88 I CA 0.878 62.391 61.300 0.355 0.000 1.368 88 I CB -0.244 37.880 38.000 0.206 0.000 1.058 88 I HN 0.141 nan 8.210 nan 0.000 0.410 89 I N -0.133 120.653 120.570 0.360 0.000 2.118 89 I HA -0.381 3.787 4.170 -0.002 0.000 0.241 89 I C 2.640 178.943 176.117 0.311 0.000 1.070 89 I CA 1.905 63.438 61.300 0.387 0.000 1.327 89 I CB -0.591 37.644 38.000 0.392 0.000 1.034 89 I HN 0.184 nan 8.210 nan 0.000 0.405 90 Y N 1.081 121.392 120.300 0.019 0.000 2.128 90 Y HA -0.284 4.264 4.550 -0.002 0.000 0.284 90 Y C 2.517 178.446 175.900 0.049 0.000 1.154 90 Y CA 1.945 59.966 58.100 -0.132 0.000 1.149 90 Y CB -0.240 37.952 38.460 -0.447 0.000 0.976 90 Y HN -0.125 nan 8.280 nan 0.000 0.505 91 V N 0.302 120.408 119.914 0.319 0.000 2.358 91 V HA -0.373 3.746 4.120 -0.002 0.000 0.246 91 V C 2.343 178.612 176.094 0.291 0.000 1.047 91 V CA 2.254 64.713 62.300 0.265 0.000 1.035 91 V CB -0.620 31.381 31.823 0.297 0.000 0.658 91 V HN 0.484 nan 8.190 nan 0.000 0.452 92 M N -1.146 118.718 119.600 0.440 0.000 2.108 92 M HA -0.258 4.220 4.480 -0.002 0.000 0.261 92 M C 2.248 178.863 176.300 0.524 0.000 1.066 92 M CA 2.045 57.677 55.300 0.553 0.000 1.107 92 M CB -0.429 32.558 32.600 0.646 0.000 1.356 92 M HN 0.291 nan 8.290 nan 0.000 0.406 93 M N -0.320 119.521 119.600 0.402 0.000 2.279 93 M HA -0.173 4.306 4.480 -0.002 0.000 0.264 93 M C 1.865 178.269 176.300 0.172 0.000 1.062 93 M CA 1.289 56.766 55.300 0.295 0.000 1.099 93 M CB -0.418 32.267 32.600 0.142 0.000 1.394 93 M HN 0.306 nan 8.290 nan 0.000 0.426 94 L N -0.759 120.517 121.223 0.088 0.000 2.376 94 L HA -0.090 4.249 4.340 -0.002 0.000 0.219 94 L C 2.346 179.234 176.870 0.030 0.000 1.133 94 L CA 0.627 55.484 54.840 0.028 0.000 0.816 94 L CB -0.315 41.733 42.059 -0.018 0.000 0.933 94 L HN 0.387 nan 8.230 nan 0.000 0.449 95 M N -1.588 118.051 119.600 0.066 0.000 2.394 95 M HA 0.087 4.566 4.480 -0.002 0.000 0.266 95 M C 0.108 176.228 176.300 -0.300 0.000 1.098 95 M CA 0.920 56.130 55.300 -0.150 0.000 1.149 95 M CB 0.301 32.758 32.600 -0.239 0.000 1.369 95 M HN -0.035 nan 8.290 nan 0.000 0.450 96 F N 0.156 120.128 119.950 0.037 0.000 2.497 96 F HA 0.204 4.730 4.527 -0.001 0.000 0.331 96 F C 1.345 177.174 175.800 0.048 0.000 1.060 96 F CA -0.868 57.152 58.000 0.033 0.000 0.989 96 F CB 0.469 39.490 39.000 0.035 0.000 1.245 96 F HN -0.082 nan 8.300 nan 0.000 0.486 97 D N 0.011 120.550 120.400 0.231 0.000 2.144 97 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 97 D C 0.641 177.030 176.300 0.149 0.000 0.978 97 D CA 1.438 55.523 54.000 0.143 0.000 0.833 97 D CB 0.329 41.193 40.800 0.107 0.000 0.961 97 D HN 0.311 nan 8.370 nan 0.000 0.470 98 R N -0.267 120.338 120.500 0.175 0.000 2.626 98 R HA 0.295 4.634 4.340 -0.002 0.000 0.274 98 R C -1.575 174.819 176.300 0.156 0.000 1.031 98 R CA -0.405 55.780 56.100 0.141 0.000 0.898 98 R CB 1.909 32.254 30.300 0.074 0.000 1.222 98 R HN -0.240 nan 8.270 nan 0.000 0.455 99 S N 1.896 117.723 115.700 0.211 0.000 2.475 99 S HA 0.561 5.030 4.470 -0.002 0.000 0.298 99 S C -0.989 173.666 174.600 0.091 0.000 1.119 99 S CA -0.615 57.759 58.200 0.290 0.000 1.085 99 S CB 1.820 65.347 63.200 0.544 0.000 1.028 99 S HN 0.321 nan 8.310 nan 0.000 0.489 100 V N 4.602 124.513 119.914 -0.005 0.000 2.656 100 V HA 0.758 4.877 4.120 -0.002 0.000 0.307 100 V C -0.946 174.900 176.094 -0.414 0.000 1.051 100 V CA -0.724 61.373 62.300 -0.339 0.000 0.893 100 V CB 0.966 32.631 31.823 -0.263 0.000 0.999 100 V HN 0.871 nan 8.190 nan 0.000 0.426 101 F N 1.707 121.333 119.950 -0.540 0.000 2.711 101 F HA 0.849 5.375 4.527 -0.002 0.000 0.313 101 F C -1.578 173.815 175.800 -0.678 0.000 1.141 101 F CA -1.594 55.975 58.000 -0.718 0.000 0.941 101 F CB 1.533 40.379 39.000 -0.256 0.000 1.349 101 F HN 0.207 nan 8.300 nan 0.000 0.464 102 F N 0.983 121.147 119.950 0.357 0.000 2.676 102 F HA 0.544 5.070 4.527 -0.002 0.000 0.371 102 F C -2.821 173.143 175.800 0.273 0.000 1.141 102 F CA -2.752 55.389 58.000 0.234 0.000 1.133 102 F CB 1.116 40.208 39.000 0.153 0.000 1.376 102 F HN 0.061 nan 8.300 nan 0.000 0.491 103 P HA 0.094 nan 4.420 nan 0.000 0.268 103 P C -2.470 174.971 177.300 0.235 0.000 1.205 103 P CA -1.008 62.266 63.100 0.291 0.000 0.771 103 P CB 0.086 31.935 31.700 0.249 0.000 0.858 104 P HA 0.115 nan 4.420 nan 0.000 0.276 104 P C -0.398 176.976 177.300 0.125 0.000 1.243 104 P CA 0.426 63.577 63.100 0.084 0.000 0.768 104 P CB 0.707 32.349 31.700 -0.097 0.000 0.856 105 T N 2.313 116.961 114.554 0.156 0.000 2.696 105 T HA 0.277 4.626 4.350 -0.002 0.000 0.291 105 T C -1.287 173.483 174.700 0.118 0.000 1.095 105 T CA -0.531 61.703 62.100 0.223 0.000 1.026 105 T CB 0.369 69.490 68.868 0.421 0.000 1.390 105 T HN 0.137 nan 8.240 nan 0.000 0.513 106 Y N 2.300 122.508 120.300 -0.154 0.000 2.632 106 Y HA 0.202 4.751 4.550 -0.002 0.000 0.329 106 Y C 1.797 177.427 175.900 -0.449 0.000 1.174 106 Y CA 0.104 57.949 58.100 -0.425 0.000 1.469 106 Y CB 0.447 38.359 38.460 -0.913 0.000 1.242 106 Y HN 0.655 nan 8.280 nan 0.000 0.540 107 S N 1.786 117.203 115.700 -0.472 0.000 2.442 107 S HA -0.174 4.295 4.470 -0.002 0.000 0.236 107 S C 1.807 175.935 174.600 -0.787 0.000 1.007 107 S CA 1.140 59.063 58.200 -0.462 0.000 0.965 107 S CB -0.898 62.145 63.200 -0.262 0.000 0.773 107 S HN 0.759 nan 8.310 nan 0.000 0.504 108 C N 0.635 119.091 119.300 -1.407 0.000 2.539 108 C HA 0.235 4.693 4.460 -0.002 0.000 0.268 108 C C 2.086 176.375 174.990 -1.168 0.000 1.395 108 C CA -0.471 57.666 59.018 -1.469 0.000 1.757 108 C CB -1.684 24.977 27.740 -1.798 0.000 1.851 108 C HN 0.570 nan 8.230 nan 0.000 0.545 109 Y N 1.374 121.105 120.300 -0.948 0.000 2.114 109 Y HA -0.175 4.374 4.550 -0.002 0.000 0.284 109 Y C 2.679 177.967 175.900 -1.020 0.000 1.143 109 Y CA 1.483 58.932 58.100 -1.086 0.000 1.135 109 Y CB -0.968 36.495 38.460 -1.661 0.000 0.980 109 Y HN 0.272 nan 8.280 nan 0.000 0.499 110 R N 0.380 120.467 120.500 -0.688 0.000 2.073 110 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 110 R C 2.195 178.257 176.300 -0.396 0.000 1.134 110 R CA 1.676 57.517 56.100 -0.430 0.000 0.952 110 R CB -0.533 29.669 30.300 -0.163 0.000 0.850 110 R HN 0.325 nan 8.270 nan 0.000 0.433 111 I N 0.360 120.691 120.570 -0.398 0.000 2.127 111 I HA -0.307 3.862 4.170 -0.002 0.000 0.241 111 I C 1.885 177.923 176.117 -0.132 0.000 1.075 111 I CA 1.331 62.452 61.300 -0.298 0.000 1.334 111 I CB -0.333 37.409 38.000 -0.430 0.000 1.040 111 I HN 0.130 nan 8.210 nan 0.000 0.405 112 F N 0.940 120.795 119.950 -0.158 0.000 2.186 112 F HA -0.109 4.417 4.527 -0.002 0.000 0.299 112 F C 2.605 178.305 175.800 -0.167 0.000 1.090 112 F CA 0.755 58.703 58.000 -0.087 0.000 1.307 112 F CB -1.513 37.472 39.000 -0.025 0.000 1.019 112 F HN 0.012 nan 8.300 nan 0.000 0.489 113 A N 0.344 123.135 122.820 -0.049 0.000 1.865 113 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 113 A C 2.328 179.889 177.584 -0.039 0.000 1.191 113 A CA 1.963 53.947 52.037 -0.088 0.000 0.623 113 A CB -0.737 18.065 19.000 -0.330 0.000 0.826 113 A HN 0.327 nan 8.150 nan 0.000 0.444 114 K N -0.498 119.841 120.400 -0.102 0.000 2.057 114 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 114 K C 2.359 178.995 176.600 0.061 0.000 1.050 114 K CA 0.981 57.288 56.287 0.035 0.000 0.935 114 K CB -0.352 32.158 32.500 0.017 0.000 0.715 114 K HN 0.452 nan 8.250 nan 0.000 0.439 115 A N 1.325 124.186 122.820 0.067 0.000 1.873 115 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 115 A C 2.253 179.874 177.584 0.062 0.000 1.193 115 A CA 2.222 54.324 52.037 0.107 0.000 0.629 115 A CB -0.835 18.303 19.000 0.229 0.000 0.826 115 A HN 0.241 nan 8.150 nan 0.000 0.447 116 V N -3.319 116.589 119.914 -0.010 0.000 3.623 116 V HA 0.498 4.617 4.120 -0.002 0.000 0.271 116 V C 1.260 177.355 176.094 0.002 0.000 1.248 116 V CA 0.660 62.922 62.300 -0.063 0.000 1.156 116 V CB -1.029 30.644 31.823 -0.250 0.000 0.870 116 V HN 1.719 nan 8.190 nan 0.000 0.453 117 G N 0.413 109.244 108.800 0.052 0.000 2.273 117 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.280 117 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.280 117 G C 0.306 175.272 174.900 0.110 0.000 1.047 117 G CA 0.369 45.523 45.100 0.089 0.000 0.869 117 G HN 1.694 nan 8.290 nan 0.000 0.502 118 A N -0.388 122.514 122.820 0.137 0.000 2.371 118 A HA 0.650 4.969 4.320 -0.002 0.000 0.257 118 A C 0.767 178.523 177.584 0.285 0.000 1.089 118 A CA 0.375 52.521 52.037 0.182 0.000 0.794 118 A CB 0.448 19.559 19.000 0.185 0.000 1.029 118 A HN 0.793 nan 8.150 nan 0.000 0.488 119 K N 1.340 121.861 120.400 0.202 0.000 2.416 119 K HA 0.380 4.698 4.320 -0.002 0.000 0.283 119 K C -0.972 175.763 176.600 0.223 0.000 1.037 119 K CA 0.221 56.595 56.287 0.144 0.000 0.995 119 K CB -0.046 32.497 32.500 0.071 0.000 0.938 119 K HN 0.590 nan 8.250 nan 0.000 0.475 120 F N 2.642 122.597 119.950 0.008 0.000 2.626 120 F HA 0.597 5.123 4.527 -0.002 0.000 0.311 120 F C -2.007 173.690 175.800 -0.171 0.000 1.088 120 F CA -1.541 56.418 58.000 -0.068 0.000 0.949 120 F CB 0.975 39.983 39.000 0.014 0.000 1.322 120 F HN 0.261 nan 8.300 nan 0.000 0.461 121 L N 2.124 123.205 121.223 -0.236 0.000 2.376 121 L HA 0.545 4.884 4.340 -0.002 0.000 0.275 121 L C -1.210 175.422 176.870 -0.396 0.000 0.987 121 L CA -0.169 54.496 54.840 -0.291 0.000 0.828 121 L CB 2.006 43.951 42.059 -0.189 0.000 1.249 121 L HN 0.785 nan 8.230 nan 0.000 0.409 122 E N 4.451 124.508 120.200 -0.239 0.000 2.113 122 E HA 0.545 4.894 4.350 -0.002 0.000 0.273 122 E C -1.390 175.205 176.600 -0.009 0.000 0.924 122 E CA -0.611 55.695 56.400 -0.158 0.000 0.764 122 E CB 2.144 31.885 29.700 0.068 0.000 1.104 122 E HN 0.406 nan 8.360 nan 0.000 0.406 123 V N 5.113 125.075 119.914 0.080 0.000 2.483 123 V HA 0.293 4.412 4.120 -0.002 0.000 0.297 123 V C -2.360 173.911 176.094 0.297 0.000 1.027 123 V CA -2.328 60.084 62.300 0.187 0.000 0.855 123 V CB 1.580 33.536 31.823 0.223 0.000 0.995 123 V HN 0.564 nan 8.190 nan 0.000 0.424 124 P HA 0.175 nan 4.420 nan 0.000 0.268 124 P C -0.006 177.405 177.300 0.184 0.000 1.205 124 P CA -0.134 63.089 63.100 0.205 0.000 0.771 124 P CB 0.494 32.278 31.700 0.139 0.000 0.858 125 L N 1.511 122.857 121.223 0.205 0.000 2.516 125 L HA 0.027 4.365 4.340 -0.002 0.000 0.288 125 L C 1.612 178.526 176.870 0.075 0.000 1.246 125 L CA 0.194 55.114 54.840 0.133 0.000 0.844 125 L CB -0.432 41.744 42.059 0.195 0.000 1.106 125 L HN 0.490 nan 8.230 nan 0.000 0.509 126 T N -0.745 113.830 114.554 0.035 0.000 2.701 126 T HA 0.069 4.418 4.350 -0.002 0.000 0.303 126 T C 1.101 175.804 174.700 0.004 0.000 1.030 126 T CA -0.258 61.851 62.100 0.015 0.000 1.010 126 T CB 0.541 69.408 68.868 -0.001 0.000 1.007 126 T HN 0.734 nan 8.240 nan 0.000 0.532 127 K N 0.330 120.725 120.400 -0.009 0.000 2.218 127 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 127 K C 0.864 177.430 176.600 -0.057 0.000 1.046 127 K CA 1.771 58.040 56.287 -0.031 0.000 0.933 127 K CB -0.265 32.214 32.500 -0.034 0.000 0.728 127 K HN 0.541 nan 8.250 nan 0.000 0.454 128 D N 0.943 121.313 120.400 -0.050 0.000 2.342 128 D HA 0.149 4.787 4.640 -0.002 0.000 0.221 128 D C 0.249 176.483 176.300 -0.110 0.000 1.101 128 D CA 0.103 54.060 54.000 -0.070 0.000 0.837 128 D CB 0.208 40.983 40.800 -0.042 0.000 0.938 128 D HN 0.184 nan 8.370 nan 0.000 0.508 129 L N -0.136 121.020 121.223 -0.112 0.000 4.040 129 L HA -0.290 4.049 4.340 -0.002 0.000 0.410 129 L C 0.280 177.171 176.870 0.035 0.000 1.187 129 L CA 0.734 55.465 54.840 -0.183 0.000 0.956 129 L CB -1.425 40.221 42.059 -0.688 0.000 2.022 129 L HN 0.071 nan 8.230 nan 0.000 0.897 130 R N 0.086 120.634 120.500 0.079 0.000 2.500 130 R HA 0.623 4.962 4.340 -0.002 0.000 0.277 130 R C 0.345 176.691 176.300 0.077 0.000 1.026 130 R CA -1.003 55.187 56.100 0.150 0.000 1.058 130 R CB 1.341 31.679 30.300 0.064 0.000 1.078 130 R HN 0.066 nan 8.270 nan 0.000 0.509 131 I N 4.576 125.128 120.570 -0.029 0.000 2.618 131 I HA 0.027 4.196 4.170 -0.002 0.000 0.284 131 I C -1.474 174.456 176.117 -0.312 0.000 1.146 131 I CA -1.242 59.817 61.300 -0.401 0.000 1.425 131 I CB 0.385 38.032 38.000 -0.589 0.000 1.383 131 I HN 0.328 nan 8.210 nan 0.000 0.562 132 P HA 0.130 nan 4.420 nan 0.000 0.276 132 P C -0.709 176.505 177.300 -0.144 0.000 1.261 132 P CA -0.582 62.420 63.100 -0.165 0.000 0.800 132 P CB 0.610 32.261 31.700 -0.082 0.000 1.066 133 E N -0.384 119.776 120.200 -0.066 0.000 2.324 133 E HA 0.289 4.638 4.350 -0.002 0.000 0.271 133 E C -0.824 175.770 176.600 -0.010 0.000 1.028 133 E CA -0.170 56.206 56.400 -0.039 0.000 0.890 133 E CB 0.487 30.174 29.700 -0.021 0.000 1.004 133 E HN 0.118 nan 8.360 nan 0.000 0.431 134 V N 3.473 123.390 119.914 0.004 0.000 2.888 134 V HA 0.177 4.295 4.120 -0.002 0.000 0.309 134 V C -1.046 175.067 176.094 0.032 0.000 1.114 134 V CA -0.640 61.686 62.300 0.044 0.000 0.940 134 V CB 2.341 34.240 31.823 0.126 0.000 1.021 134 V HN 0.587 nan 8.190 nan 0.000 0.426 135 N N 4.557 123.273 118.700 0.026 0.000 2.555 135 N HA 0.507 5.246 4.740 -0.002 0.000 0.244 135 N C -0.658 174.864 175.510 0.020 0.000 1.114 135 N CA 0.345 53.406 53.050 0.018 0.000 0.963 135 N CB 0.598 39.091 38.487 0.011 0.000 1.276 135 N HN 1.131 nan 8.380 nan 0.000 0.510 136 V N 0.450 120.378 119.914 0.022 0.000 3.001 136 V HA 1.079 5.197 4.120 -0.002 0.000 0.314 136 V C 0.642 176.747 176.094 0.020 0.000 1.099 136 V CA -0.152 62.160 62.300 0.020 0.000 0.989 136 V CB 1.579 33.417 31.823 0.024 0.000 1.040 136 V HN 0.728 nan 8.190 nan 0.000 0.434 137 G N 0.926 109.742 108.800 0.026 0.000 2.570 137 G HA2 0.435 4.394 3.960 -0.002 0.000 0.310 137 G HA3 0.435 4.394 3.960 -0.002 0.000 0.310 137 G C -1.206 173.732 174.900 0.063 0.000 1.266 137 G CA -0.490 44.633 45.100 0.038 0.000 0.825 137 G HN 1.050 nan 8.290 nan 0.000 0.483 138 E N -0.310 119.937 120.200 0.080 0.000 2.452 138 E HA 0.375 4.724 4.350 -0.002 0.000 0.261 138 E C 1.308 177.985 176.600 0.128 0.000 0.987 138 E CA 1.576 58.048 56.400 0.120 0.000 0.926 138 E CB 0.253 30.019 29.700 0.110 0.000 0.934 138 E HN 1.677 nan 8.360 nan 0.000 0.452 139 G N 4.092 113.009 108.800 0.196 0.000 2.279 139 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.223 139 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.223 139 G C -0.287 174.753 174.900 0.233 0.000 1.015 139 G CA 0.081 45.303 45.100 0.204 0.000 0.621 139 G HN 0.626 nan 8.290 nan 0.000 0.506 140 D N 0.361 120.844 120.400 0.138 0.000 2.225 140 D HA 0.542 5.181 4.640 -0.002 0.000 0.249 140 D C -0.048 176.156 176.300 -0.160 0.000 1.052 140 D CA -0.081 53.938 54.000 0.031 0.000 0.909 140 D CB 2.488 43.285 40.800 -0.006 0.000 1.186 140 D HN 0.441 nan 8.370 nan 0.000 0.431 141 V N 1.968 121.676 119.914 -0.344 0.000 2.459 141 V HA 0.370 4.488 4.120 -0.002 0.000 0.295 141 V C -0.903 174.891 176.094 -0.500 0.000 1.029 141 V CA -0.486 61.407 62.300 -0.678 0.000 0.874 141 V CB 1.655 32.766 31.823 -1.188 0.000 0.985 141 V HN 0.265 nan 8.190 nan 0.000 0.438 142 V N 7.860 127.481 119.914 -0.487 0.000 2.347 142 V HA 0.471 4.590 4.120 -0.002 0.000 0.280 142 V C -0.471 175.336 176.094 -0.477 0.000 1.021 142 V CA -0.385 61.701 62.300 -0.357 0.000 0.847 142 V CB 1.137 32.871 31.823 -0.149 0.000 0.990 142 V HN 0.754 nan 8.190 nan 0.000 0.444 143 F N 5.586 125.390 119.950 -0.244 0.000 2.390 143 F HA 0.554 5.080 4.527 -0.002 0.000 0.361 143 F C 0.349 176.058 175.800 -0.151 0.000 1.124 143 F CA -0.355 57.458 58.000 -0.313 0.000 1.149 143 F CB 0.755 39.231 39.000 -0.873 0.000 1.160 143 F HN 0.282 nan 8.300 nan 0.000 0.501 144 I N 6.134 126.765 120.570 0.102 0.000 2.437 144 I HA 0.286 4.455 4.170 -0.002 0.000 0.279 144 I C -2.477 173.764 176.117 0.207 0.000 1.028 144 I CA -2.289 59.092 61.300 0.135 0.000 1.142 144 I CB 1.470 39.442 38.000 -0.047 0.000 1.266 144 I HN 0.263 nan 8.210 nan 0.000 0.461 145 P HA 0.180 nan 4.420 nan 0.000 0.276 145 P C -0.901 176.559 177.300 0.266 0.000 1.235 145 P CA -0.268 63.010 63.100 0.297 0.000 0.772 145 P CB 0.684 32.576 31.700 0.320 0.000 0.871 146 N N 3.204 121.985 118.700 0.136 0.000 2.571 146 N HA 0.350 5.089 4.740 -0.002 0.000 0.286 146 N C -2.927 172.589 175.510 0.010 0.000 1.138 146 N CA -2.208 50.859 53.050 0.028 0.000 0.859 146 N CB 0.944 39.382 38.487 -0.081 0.000 1.414 146 N HN 0.084 nan 8.380 nan 0.000 0.529 147 P HA 0.068 nan 4.420 nan 0.000 0.267 147 P C -0.377 176.916 177.300 -0.012 0.000 1.200 147 P CA -0.128 62.892 63.100 -0.134 0.000 0.772 147 P CB 0.494 32.095 31.700 -0.165 0.000 0.855 148 N N 2.167 120.747 118.700 -0.201 0.000 2.441 148 N HA 0.010 4.749 4.740 -0.002 0.000 0.251 148 N C -0.285 175.259 175.510 0.058 0.000 1.242 148 N CA 0.360 53.391 53.050 -0.032 0.000 0.898 148 N CB -0.048 38.310 38.487 -0.215 0.000 1.100 148 N HN 0.271 nan 8.380 nan 0.000 0.443 149 N N 2.088 120.836 118.700 0.079 0.000 2.407 149 N HA 0.434 5.173 4.740 -0.002 0.000 0.277 149 N C -2.443 172.965 175.510 -0.169 0.000 0.995 149 N CA -2.079 50.930 53.050 -0.069 0.000 0.903 149 N CB 1.965 40.483 38.487 0.051 0.000 1.218 149 N HN 0.373 nan 8.380 nan 0.000 0.487 150 P HA 0.141 nan 4.420 nan 0.000 0.267 150 P C 0.615 177.611 177.300 -0.507 0.000 1.289 150 P CA 0.259 62.929 63.100 -0.715 0.000 0.866 150 P CB 0.211 31.117 31.700 -1.322 0.000 1.309 151 T N -4.685 109.637 114.554 -0.386 0.000 3.014 151 T HA 0.187 4.536 4.350 -0.002 0.000 0.263 151 T C 1.769 176.504 174.700 0.059 0.000 1.078 151 T CA 1.096 63.009 62.100 -0.312 0.000 1.135 151 T CB -1.216 67.514 68.868 -0.230 0.000 0.895 151 T HN 0.173 nan 8.240 nan 0.000 0.480 152 G N 2.473 111.354 108.800 0.135 0.000 2.184 152 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.264 152 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.264 152 G C 0.135 174.898 174.900 -0.229 0.000 0.975 152 G CA 0.441 45.476 45.100 -0.109 0.000 0.642 152 G HN 1.182 nan 8.290 nan 0.000 0.536 153 H N -0.272 118.640 119.070 -0.264 0.000 2.607 153 H HA 0.607 5.162 4.556 -0.002 0.000 0.367 153 H C -0.333 174.732 175.328 -0.438 0.000 1.181 153 H CA 0.066 55.922 56.048 -0.320 0.000 1.402 153 H CB 1.332 30.912 29.762 -0.303 0.000 1.474 153 H HN 0.202 nan 8.280 nan 0.000 0.596 154 V N 3.493 123.070 119.914 -0.562 0.000 2.398 154 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 154 V C -0.198 175.667 176.094 -0.382 0.000 1.026 154 V CA -0.680 61.307 62.300 -0.523 0.000 0.868 154 V CB 0.392 31.999 31.823 -0.359 0.000 0.982 154 V HN 0.491 nan 8.190 nan 0.000 0.443 155 F N 2.225 122.074 119.950 -0.169 0.000 2.484 155 F HA 0.255 4.781 4.527 -0.002 0.000 0.360 155 F C 1.187 177.050 175.800 0.105 0.000 1.101 155 F CA -0.141 57.861 58.000 0.003 0.000 1.251 155 F CB 0.296 39.285 39.000 -0.019 0.000 1.132 155 F HN 0.493 nan 8.300 nan 0.000 0.570 156 E N 2.759 123.132 120.200 0.289 0.000 2.404 156 E HA 0.070 4.419 4.350 -0.002 0.000 0.261 156 E C 1.045 177.791 176.600 0.243 0.000 1.074 156 E CA -0.287 56.249 56.400 0.225 0.000 0.917 156 E CB 0.741 30.530 29.700 0.147 0.000 0.965 156 E HN 0.610 nan 8.360 nan 0.000 0.433 157 R N 1.742 122.330 120.500 0.146 0.000 2.105 157 R HA -0.219 4.119 4.340 -0.002 0.000 0.239 157 R C 2.505 178.880 176.300 0.125 0.000 1.135 157 R CA 1.928 58.040 56.100 0.020 0.000 0.967 157 R CB -0.349 29.833 30.300 -0.196 0.000 0.861 157 R HN 0.740 nan 8.270 nan 0.000 0.442 158 E N 1.586 121.851 120.200 0.108 0.000 2.118 158 E HA -0.254 4.094 4.350 -0.002 0.000 0.195 158 E C 1.673 178.319 176.600 0.077 0.000 0.992 158 E CA 1.726 58.181 56.400 0.092 0.000 0.804 158 E CB -0.533 29.206 29.700 0.066 0.000 0.741 158 E HN 0.624 nan 8.360 nan 0.000 0.458 159 E N -0.481 119.773 120.200 0.089 0.000 2.051 159 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 159 E C 2.543 179.144 176.600 0.001 0.000 0.991 159 E CA 1.684 58.110 56.400 0.042 0.000 0.799 159 E CB -0.563 29.186 29.700 0.081 0.000 0.748 159 E HN 0.668 nan 8.360 nan 0.000 0.449 160 I N 1.163 121.769 120.570 0.061 0.000 2.226 160 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 160 I C 2.290 178.407 176.117 -0.000 0.000 1.100 160 I CA 2.278 63.595 61.300 0.029 0.000 1.374 160 I CB -1.089 37.000 38.000 0.149 0.000 1.057 160 I HN 0.115 nan 8.210 nan 0.000 0.413 161 E N -0.040 120.206 120.200 0.077 0.000 2.110 161 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 161 E C 2.614 179.166 176.600 -0.081 0.000 0.988 161 E CA 1.614 58.009 56.400 -0.009 0.000 0.804 161 E CB -0.097 29.673 29.700 0.117 0.000 0.745 161 E HN 0.587 nan 8.360 nan 0.000 0.458 162 R N 0.055 120.535 120.500 -0.033 0.000 2.091 162 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 162 R C 2.169 178.429 176.300 -0.066 0.000 1.136 162 R CA 1.625 57.701 56.100 -0.040 0.000 0.959 162 R CB -1.033 29.249 30.300 -0.030 0.000 0.856 162 R HN 0.347 nan 8.270 nan 0.000 0.437 163 I N 0.431 120.948 120.570 -0.088 0.000 2.286 163 I HA -0.105 4.064 4.170 -0.002 0.000 0.245 163 I C 2.517 178.556 176.117 -0.131 0.000 1.104 163 I CA 1.287 62.532 61.300 -0.091 0.000 1.397 163 I CB -0.331 37.619 38.000 -0.083 0.000 1.072 163 I HN 0.176 nan 8.210 nan 0.000 0.417 164 L N 0.350 121.439 121.223 -0.223 0.000 2.079 164 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 164 L C 2.191 178.932 176.870 -0.215 0.000 1.081 164 L CA 1.523 56.142 54.840 -0.368 0.000 0.752 164 L CB -0.499 41.049 42.059 -0.852 0.000 0.896 164 L HN 0.201 nan 8.230 nan 0.000 0.433 165 K N -0.783 119.547 120.400 -0.116 0.000 2.486 165 K HA -0.060 4.259 4.320 -0.002 0.000 0.194 165 K C 1.845 178.451 176.600 0.010 0.000 1.033 165 K CA 1.209 57.504 56.287 0.013 0.000 1.004 165 K CB -0.050 32.468 32.500 0.030 0.000 0.798 165 K HN 0.440 nan 8.250 nan 0.000 0.495 166 T N -3.235 111.310 114.554 -0.015 0.000 3.088 166 T HA 0.086 4.435 4.350 -0.002 0.000 0.259 166 T C 1.607 176.317 174.700 0.017 0.000 1.122 166 T CA 0.717 62.818 62.100 0.000 0.000 1.095 166 T CB 0.142 69.005 68.868 -0.008 0.000 0.930 166 T HN 0.316 nan 8.240 nan 0.000 0.508 167 G N 1.342 110.153 108.800 0.019 0.000 2.225 167 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.254 167 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.254 167 G C 0.446 175.379 174.900 0.055 0.000 0.988 167 G CA -0.030 45.099 45.100 0.049 0.000 0.625 167 G HN 1.236 nan 8.290 nan 0.000 0.527 168 A N -0.063 122.769 122.820 0.019 0.000 2.507 168 A HA 0.527 4.846 4.320 -0.002 0.000 0.235 168 A C 0.023 177.595 177.584 -0.020 0.000 1.070 168 A CA 0.360 52.404 52.037 0.012 0.000 0.768 168 A CB 0.186 19.170 19.000 -0.028 0.000 1.011 168 A HN 1.249 nan 8.150 nan 0.000 0.502 169 F N 2.400 122.240 119.950 -0.184 0.000 2.424 169 F HA 0.444 4.970 4.527 -0.001 0.000 0.356 169 F C 0.040 175.604 175.800 -0.393 0.000 1.110 169 F CA -0.025 57.811 58.000 -0.272 0.000 1.161 169 F CB 0.997 39.755 39.000 -0.404 0.000 1.115 169 F HN 0.271 nan 8.300 nan 0.000 0.507 170 V N 6.422 125.978 119.914 -0.596 0.000 2.383 170 V HA 0.512 4.631 4.120 -0.002 0.000 0.275 170 V C 0.104 175.932 176.094 -0.442 0.000 1.036 170 V CA -0.734 61.306 62.300 -0.433 0.000 0.889 170 V CB 0.951 32.569 31.823 -0.341 0.000 0.985 170 V HN 0.895 nan 8.190 nan 0.000 0.459 171 A N 6.105 128.704 122.820 -0.369 0.000 2.366 171 A HA 0.644 4.963 4.320 -0.002 0.000 0.322 171 A C -0.632 176.882 177.584 -0.117 0.000 1.397 171 A CA -0.355 51.534 52.037 -0.246 0.000 0.984 171 A CB 0.110 18.869 19.000 -0.402 0.000 1.149 171 A HN 0.746 nan 8.150 nan 0.000 0.540 172 L N 2.923 124.087 121.223 -0.100 0.000 2.268 172 L HA 0.299 4.638 4.340 -0.002 0.000 0.289 172 L C -0.304 176.559 176.870 -0.011 0.000 1.064 172 L CA -0.068 54.733 54.840 -0.065 0.000 0.824 172 L CB 0.788 42.777 42.059 -0.118 0.000 1.202 172 L HN 0.597 nan 8.230 nan 0.000 0.433 173 D N 4.406 124.851 120.400 0.074 0.000 2.422 173 D HA 0.066 4.705 4.640 -0.002 0.000 0.227 173 D C -0.119 176.200 176.300 0.033 0.000 1.190 173 D CA 0.086 54.142 54.000 0.093 0.000 0.905 173 D CB 0.554 41.492 40.800 0.231 0.000 1.034 173 D HN 0.569 nan 8.370 nan 0.000 0.507 174 E N 2.490 122.673 120.200 -0.028 0.000 2.434 174 E HA 0.188 4.536 4.350 -0.002 0.000 0.243 174 E C 1.123 177.713 176.600 -0.017 0.000 1.250 174 E CA -0.394 56.005 56.400 -0.002 0.000 1.568 174 E CB 0.656 30.332 29.700 -0.041 0.000 1.435 174 E HN 0.499 nan 8.360 nan 0.000 0.432 175 A N 0.133 122.884 122.820 -0.116 0.000 1.978 175 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 175 A C 1.061 178.417 177.584 -0.379 0.000 1.170 175 A CA 1.265 53.107 52.037 -0.324 0.000 0.636 175 A CB -0.284 18.367 19.000 -0.582 0.000 0.810 175 A HN 0.375 nan 8.150 nan 0.000 0.448 176 Y N -2.685 117.736 120.300 0.201 0.000 2.636 176 Y HA 0.184 4.733 4.550 -0.002 0.000 0.260 176 Y C 1.393 177.444 175.900 0.252 0.000 1.177 176 Y CA -0.912 57.385 58.100 0.327 0.000 1.209 176 Y CB -0.707 37.909 38.460 0.261 0.000 1.166 176 Y HN 0.452 nan 8.280 nan 0.000 0.531 177 Y N 1.802 122.182 120.300 0.134 0.000 2.096 177 Y HA -0.348 4.201 4.550 -0.002 0.000 0.278 177 Y C 1.754 177.659 175.900 0.009 0.000 1.192 177 Y CA 2.209 60.355 58.100 0.076 0.000 1.143 177 Y CB -0.191 38.272 38.460 0.004 0.000 0.963 177 Y HN 0.111 nan 8.280 nan 0.000 0.505 178 E N -0.376 119.517 120.200 -0.512 0.000 2.209 178 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 178 E C 1.564 177.720 176.600 -0.740 0.000 0.993 178 E CA 1.654 57.567 56.400 -0.813 0.000 0.819 178 E CB -0.474 28.746 29.700 -0.800 0.000 0.745 178 E HN 0.633 nan 8.360 nan 0.000 0.477 179 F N -1.859 118.032 119.950 -0.098 0.000 2.776 179 F HA 0.150 4.675 4.527 -0.002 0.000 0.300 179 F C 1.939 177.719 175.800 -0.034 0.000 1.116 179 F CA 0.453 58.420 58.000 -0.055 0.000 1.375 179 F CB 0.059 39.047 39.000 -0.020 0.000 1.109 179 F HN 0.097 nan 8.300 nan 0.000 0.585 180 H N -0.522 118.505 119.070 -0.071 0.000 2.338 180 H HA 0.366 4.921 4.556 -0.002 0.000 0.291 180 H C 2.021 177.277 175.328 -0.119 0.000 0.989 180 H CA 1.132 57.142 56.048 -0.063 0.000 1.281 180 H CB 0.286 30.044 29.762 -0.007 0.000 1.484 180 H HN 0.060 nan 8.280 nan 0.000 0.576 181 G N -0.075 108.455 108.800 -0.450 0.000 2.176 181 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.232 181 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.232 181 G C -0.531 174.247 174.900 -0.202 0.000 0.986 181 G CA 0.436 45.256 45.100 -0.466 0.000 0.643 181 G HN 0.507 nan 8.290 nan 0.000 0.522 182 E N -0.465 119.595 120.200 -0.234 0.000 2.222 182 E HA 0.768 5.117 4.350 -0.002 0.000 0.267 182 E C -0.390 176.403 176.600 0.321 0.000 0.884 182 E CA -0.032 56.398 56.400 0.050 0.000 0.764 182 E CB 2.114 31.774 29.700 -0.065 0.000 1.169 182 E HN 0.805 nan 8.360 nan 0.000 0.413 183 S N 0.520 116.366 115.700 0.243 0.000 2.536 183 S HA 0.469 4.938 4.470 -0.002 0.000 0.298 183 S C -0.803 173.950 174.600 0.256 0.000 1.083 183 S CA -0.560 57.697 58.200 0.096 0.000 0.995 183 S CB 0.567 63.584 63.200 -0.304 0.000 1.058 183 S HN 0.612 nan 8.310 nan 0.000 0.488 184 Y N 3.020 123.226 120.300 -0.156 0.000 2.583 184 Y HA 0.257 4.806 4.550 -0.002 0.000 0.294 184 Y C 1.736 177.555 175.900 -0.136 0.000 1.170 184 Y CA -0.756 57.172 58.100 -0.288 0.000 1.265 184 Y CB -1.086 37.100 38.460 -0.456 0.000 1.119 184 Y HN 0.439 nan 8.280 nan 0.000 0.522 185 V N -0.135 119.831 119.914 0.087 0.000 2.392 185 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 185 V C 1.747 178.025 176.094 0.306 0.000 1.059 185 V CA 2.050 64.432 62.300 0.137 0.000 1.051 185 V CB -0.228 31.627 31.823 0.054 0.000 0.658 185 V HN 0.275 nan 8.190 nan 0.000 0.455 186 D N -0.195 120.377 120.400 0.287 0.000 2.228 186 D HA -0.176 4.462 4.640 -0.002 0.000 0.203 186 D C 1.785 178.259 176.300 0.290 0.000 0.988 186 D CA 1.096 55.275 54.000 0.299 0.000 0.864 186 D CB -0.331 40.598 40.800 0.215 0.000 0.928 186 D HN 0.404 nan 8.370 nan 0.000 0.469 187 F N 0.422 120.413 119.950 0.070 0.000 2.408 187 F HA -0.037 4.488 4.527 -0.002 0.000 0.300 187 F C 2.074 177.936 175.800 0.103 0.000 1.090 187 F CA 0.191 58.249 58.000 0.098 0.000 1.427 187 F CB -0.697 38.388 39.000 0.142 0.000 1.070 187 F HN 0.025 nan 8.300 nan 0.000 0.549 188 L N -0.630 120.754 121.223 0.268 0.000 2.353 188 L HA -0.218 4.121 4.340 -0.002 0.000 0.220 188 L C 2.181 179.046 176.870 -0.008 0.000 1.133 188 L CA 1.072 56.030 54.840 0.196 0.000 0.798 188 L CB -0.552 41.731 42.059 0.373 0.000 0.922 188 L HN 0.034 nan 8.230 nan 0.000 0.445 189 K N -0.045 120.177 120.400 -0.297 0.000 2.147 189 K HA -0.198 4.120 4.320 -0.002 0.000 0.205 189 K C 2.130 178.559 176.600 -0.284 0.000 1.049 189 K CA 1.250 57.265 56.287 -0.453 0.000 0.936 189 K CB 0.042 32.190 32.500 -0.587 0.000 0.722 189 K HN 0.183 nan 8.250 nan 0.000 0.446 190 K N -0.718 119.510 120.400 -0.287 0.000 2.306 190 K HA 0.066 4.384 4.320 -0.002 0.000 0.200 190 K C -0.446 175.804 176.600 -0.584 0.000 1.083 190 K CA 0.171 56.168 56.287 -0.484 0.000 0.959 190 K CB 0.507 32.585 32.500 -0.702 0.000 0.994 190 K HN -0.083 nan 8.250 nan 0.000 0.492 191 Y N 1.306 121.536 120.300 -0.116 0.000 2.335 191 Y HA 0.222 4.771 4.550 -0.002 0.000 0.338 191 Y C 0.503 176.378 175.900 -0.042 0.000 0.977 191 Y CA -0.658 57.393 58.100 -0.081 0.000 1.114 191 Y CB 1.955 40.361 38.460 -0.090 0.000 1.182 191 Y HN 0.035 nan 8.280 nan 0.000 0.463 192 E N 1.160 121.430 120.200 0.116 0.000 2.358 192 E HA -0.104 4.244 4.350 -0.002 0.000 0.195 192 E C 0.455 177.118 176.600 0.105 0.000 1.010 192 E CA 0.488 56.961 56.400 0.122 0.000 0.856 192 E CB 0.128 29.905 29.700 0.128 0.000 0.795 192 E HN 0.570 nan 8.360 nan 0.000 0.504 193 N N 1.288 119.995 118.700 0.011 0.000 2.575 193 N HA 0.075 4.814 4.740 -0.002 0.000 0.275 193 N C -0.623 174.338 175.510 -0.914 0.000 1.202 193 N CA -0.018 52.882 53.050 -0.251 0.000 0.945 193 N CB 0.325 38.781 38.487 -0.052 0.000 1.247 193 N HN 0.016 nan 8.380 nan 0.000 0.510 194 L N -0.304 120.416 121.223 -0.839 0.000 2.455 194 L HA 0.828 5.167 4.340 -0.002 0.000 0.264 194 L C -1.667 174.863 176.870 -0.566 0.000 0.968 194 L CA -0.756 53.636 54.840 -0.747 0.000 0.827 194 L CB 2.145 44.049 42.059 -0.258 0.000 1.317 194 L HN 0.197 nan 8.230 nan 0.000 0.407 195 A N 4.144 126.677 122.820 -0.478 0.000 2.393 195 A HA 0.809 5.128 4.320 -0.002 0.000 0.306 195 A C -1.564 175.927 177.584 -0.155 0.000 1.050 195 A CA -0.569 51.315 52.037 -0.255 0.000 0.724 195 A CB 1.795 20.590 19.000 -0.343 0.000 1.248 195 A HN 0.533 nan 8.150 nan 0.000 0.424 196 V N 3.696 123.552 119.914 -0.096 0.000 2.398 196 V HA 0.393 4.512 4.120 -0.002 0.000 0.286 196 V C -0.224 175.808 176.094 -0.104 0.000 1.026 196 V CA -0.135 62.111 62.300 -0.090 0.000 0.868 196 V CB 1.085 32.860 31.823 -0.080 0.000 0.982 196 V HN 0.714 nan 8.190 nan 0.000 0.443 197 I N 5.967 126.477 120.570 -0.101 0.000 2.377 197 I HA 0.629 4.797 4.170 -0.002 0.000 0.293 197 I C 0.136 176.109 176.117 -0.239 0.000 0.987 197 I CA -0.574 60.650 61.300 -0.126 0.000 1.185 197 I CB 1.317 39.317 38.000 -0.001 0.000 1.341 197 I HN 0.452 nan 8.210 nan 0.000 0.455 198 R N 2.725 122.947 120.500 -0.463 0.000 2.888 198 R HA 0.731 5.070 4.340 -0.002 0.000 0.264 198 R C -0.845 175.178 176.300 -0.463 0.000 1.045 198 R CA -0.816 54.906 56.100 -0.630 0.000 0.962 198 R CB 2.335 31.816 30.300 -1.367 0.000 1.210 198 R HN 0.612 nan 8.270 nan 0.000 0.479 199 T N -0.512 113.902 114.554 -0.234 0.000 2.894 199 T HA 0.462 4.811 4.350 -0.002 0.000 0.309 199 T C -0.377 174.379 174.700 0.093 0.000 1.208 199 T CA -0.428 61.685 62.100 0.022 0.000 1.016 199 T CB 0.789 69.677 68.868 0.033 0.000 1.192 199 T HN 0.348 nan 8.240 nan 0.000 0.491 200 F N 1.524 121.595 119.950 0.201 0.000 2.765 200 F HA 0.222 4.747 4.527 -0.002 0.000 0.302 200 F C 2.556 178.516 175.800 0.265 0.000 1.111 200 F CA -0.021 58.124 58.000 0.242 0.000 1.359 200 F CB 0.269 39.276 39.000 0.011 0.000 1.097 200 F HN 0.466 nan 8.300 nan 0.000 0.577 201 S N -0.215 115.676 115.700 0.318 0.000 2.406 201 S HA -0.094 4.375 4.470 -0.002 0.000 0.228 201 S C 2.048 176.802 174.600 0.256 0.000 1.020 201 S CA 0.978 59.322 58.200 0.239 0.000 0.965 201 S CB 0.029 63.324 63.200 0.159 0.000 0.798 201 S HN 0.189 nan 8.310 nan 0.000 0.488 202 K N 1.559 122.118 120.400 0.266 0.000 2.121 202 K HA 0.336 4.655 4.320 -0.002 0.000 0.203 202 K C 2.079 178.936 176.600 0.427 0.000 1.041 202 K CA 1.054 57.552 56.287 0.352 0.000 0.969 202 K CB -0.866 31.894 32.500 0.434 0.000 0.799 202 K HN 0.285 nan 8.250 nan 0.000 0.456 203 A N -0.051 122.911 122.820 0.238 0.000 2.081 203 A HA 0.119 4.437 4.320 -0.002 0.000 0.214 203 A C 1.168 178.598 177.584 -0.256 0.000 1.158 203 A CA 0.514 52.497 52.037 -0.090 0.000 0.724 203 A CB -0.257 18.384 19.000 -0.599 0.000 0.826 203 A HN 0.180 nan 8.150 nan 0.000 0.463 204 F N -0.357 119.683 119.950 0.151 0.000 2.653 204 F HA 0.232 4.758 4.527 -0.002 0.000 0.304 204 F C 1.013 177.046 175.800 0.387 0.000 1.092 204 F CA 0.344 58.366 58.000 0.036 0.000 1.279 204 F CB 0.114 39.041 39.000 -0.121 0.000 1.044 204 F HN 0.038 nan 8.300 nan 0.000 0.564 205 S N 1.175 117.176 115.700 0.502 0.000 3.631 205 S HA -0.202 4.267 4.470 -0.002 0.000 0.366 205 S C 0.352 175.163 174.600 0.351 0.000 0.993 205 S CA 0.387 58.861 58.200 0.457 0.000 1.167 205 S CB -1.757 61.773 63.200 0.549 0.000 0.909 205 S HN 0.424 nan 8.310 nan 0.000 0.478 206 L N -0.840 120.527 121.223 0.240 0.000 3.288 206 L HA 0.364 4.703 4.340 -0.002 0.000 0.293 206 L C 1.697 178.581 176.870 0.023 0.000 1.294 206 L CA 0.387 55.236 54.840 0.016 0.000 1.006 206 L CB 0.045 42.083 42.059 -0.035 0.000 1.407 206 L HN 0.464 nan 8.230 nan 0.000 0.592 207 A N 0.486 123.352 122.820 0.076 0.000 1.972 207 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 207 A C 2.343 179.935 177.584 0.013 0.000 1.169 207 A CA 1.858 53.937 52.037 0.070 0.000 0.635 207 A CB -0.126 18.931 19.000 0.094 0.000 0.810 207 A HN 0.454 nan 8.150 nan 0.000 0.446 208 A N -1.805 120.991 122.820 -0.040 0.000 2.168 208 A HA -0.004 4.314 4.320 -0.002 0.000 0.215 208 A C 1.904 179.422 177.584 -0.110 0.000 1.152 208 A CA 1.179 53.174 52.037 -0.070 0.000 0.716 208 A CB -0.134 18.812 19.000 -0.090 0.000 0.794 208 A HN 0.441 nan 8.150 nan 0.000 0.465 209 Q N -0.764 118.943 119.800 -0.155 0.000 2.352 209 Q HA 0.078 4.416 4.340 -0.002 0.000 0.212 209 Q C -0.449 175.499 176.000 -0.087 0.000 0.888 209 Q CA 0.073 55.767 55.803 -0.182 0.000 0.934 209 Q CB 0.411 28.929 28.738 -0.365 0.000 1.093 209 Q HN 0.581 nan 8.270 nan 0.000 0.523 210 R N -0.314 120.170 120.500 -0.028 0.000 3.076 210 R HA -0.096 4.243 4.340 -0.002 0.000 0.261 210 R C -1.063 175.266 176.300 0.048 0.000 0.930 210 R CA 0.172 56.289 56.100 0.029 0.000 0.649 210 R CB -3.136 27.177 30.300 0.022 0.000 1.350 210 R HN -0.044 nan 8.270 nan 0.000 0.453 211 V N 0.398 120.366 119.914 0.091 0.000 2.409 211 V HA 0.751 4.870 4.120 -0.002 0.000 0.290 211 V C 1.059 177.365 176.094 0.354 0.000 1.017 211 V CA -0.220 62.167 62.300 0.146 0.000 0.841 211 V CB 2.186 33.967 31.823 -0.071 0.000 1.003 211 V HN 0.598 nan 8.190 nan 0.000 0.426 212 G N 3.479 112.460 108.800 0.302 0.000 2.489 212 G HA2 0.808 4.767 3.960 -0.002 0.000 0.327 212 G HA3 0.808 4.767 3.960 -0.002 0.000 0.327 212 G C -1.452 173.684 174.900 0.394 0.000 1.189 212 G CA -0.626 44.649 45.100 0.292 0.000 0.962 212 G HN 0.785 nan 8.290 nan 0.000 0.486 213 Y N -1.802 118.589 120.300 0.152 0.000 2.588 213 Y HA 0.771 5.320 4.550 -0.002 0.000 0.343 213 Y C -1.189 174.749 175.900 0.064 0.000 1.065 213 Y CA -1.871 56.302 58.100 0.122 0.000 1.038 213 Y CB 1.708 40.255 38.460 0.145 0.000 1.297 213 Y HN 0.629 nan 8.280 nan 0.000 0.467 214 V N 2.591 122.593 119.914 0.147 0.000 2.656 214 V HA 0.827 4.946 4.120 -0.002 0.000 0.307 214 V C -1.651 174.515 176.094 0.120 0.000 1.051 214 V CA -0.805 61.515 62.300 0.034 0.000 0.893 214 V CB 1.889 33.673 31.823 -0.064 0.000 0.999 214 V HN 0.816 nan 8.190 nan 0.000 0.426 215 V N 6.037 125.998 119.914 0.077 0.000 2.487 215 V HA 1.017 5.136 4.120 -0.002 0.000 0.298 215 V C 0.232 176.374 176.094 0.080 0.000 1.028 215 V CA 0.340 62.700 62.300 0.101 0.000 0.860 215 V CB 0.765 32.637 31.823 0.081 0.000 0.991 215 V HN 1.372 nan 8.190 nan 0.000 0.427 216 A N 3.128 126.034 122.820 0.142 0.000 2.493 216 A HA 0.881 5.200 4.320 -0.002 0.000 0.300 216 A C -0.119 177.604 177.584 0.232 0.000 1.152 216 A CA -0.059 52.074 52.037 0.160 0.000 0.643 216 A CB 1.114 20.200 19.000 0.143 0.000 1.316 216 A HN 1.217 nan 8.150 nan 0.000 0.469 217 S N -0.441 115.418 115.700 0.265 0.000 2.589 217 S HA 0.200 4.669 4.470 -0.002 0.000 0.265 217 S C 0.581 175.343 174.600 0.270 0.000 1.342 217 S CA 0.750 59.102 58.200 0.254 0.000 1.005 217 S CB 0.413 63.765 63.200 0.254 0.000 0.909 217 S HN 0.657 nan 8.310 nan 0.000 0.555 218 E N 0.881 121.200 120.200 0.198 0.000 2.110 218 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 218 E C 1.953 178.646 176.600 0.155 0.000 0.988 218 E CA 1.224 57.719 56.400 0.159 0.000 0.804 218 E CB -0.166 29.602 29.700 0.113 0.000 0.745 218 E HN 0.769 nan 8.360 nan 0.000 0.458 219 K N 0.543 121.044 120.400 0.168 0.000 2.032 219 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 219 K C 1.971 178.666 176.600 0.157 0.000 1.048 219 K CA 1.363 57.735 56.287 0.142 0.000 0.927 219 K CB -0.209 32.382 32.500 0.153 0.000 0.712 219 K HN 0.067 nan 8.250 nan 0.000 0.441 220 F N 1.074 121.106 119.950 0.136 0.000 2.146 220 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 220 F C 1.717 177.599 175.800 0.135 0.000 1.096 220 F CA 1.087 59.165 58.000 0.131 0.000 1.275 220 F CB -0.010 39.137 39.000 0.246 0.000 1.008 220 F HN -0.017 nan 8.300 nan 0.000 0.480 221 I N 0.691 121.375 120.570 0.190 0.000 2.315 221 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 221 I C 2.076 178.212 176.117 0.031 0.000 1.117 221 I CA 1.785 63.168 61.300 0.138 0.000 1.404 221 I CB -1.428 36.708 38.000 0.226 0.000 1.071 221 I HN 0.246 nan 8.210 nan 0.000 0.419 222 D N 1.019 121.426 120.400 0.012 0.000 2.104 222 D HA -0.170 4.468 4.640 -0.002 0.000 0.194 222 D C 2.224 178.464 176.300 -0.101 0.000 0.994 222 D CA 1.761 55.745 54.000 -0.028 0.000 0.830 222 D CB 0.198 40.992 40.800 -0.010 0.000 0.959 222 D HN 0.267 nan 8.370 nan 0.000 0.452 223 A N -0.748 121.972 122.820 -0.167 0.000 1.873 223 A HA -0.157 4.162 4.320 -0.002 0.000 0.215 223 A C 2.232 179.648 177.584 -0.280 0.000 1.186 223 A CA 1.599 53.495 52.037 -0.235 0.000 0.616 223 A CB -1.392 17.436 19.000 -0.286 0.000 0.823 223 A HN 0.550 nan 8.150 nan 0.000 0.442 224 Y N 1.548 121.521 120.300 -0.545 0.000 2.128 224 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 224 Y C 2.024 177.796 175.900 -0.215 0.000 1.154 224 Y CA 2.282 60.119 58.100 -0.439 0.000 1.149 224 Y CB -0.378 37.744 38.460 -0.562 0.000 0.976 224 Y HN 0.319 nan 8.280 nan 0.000 0.505 225 N N 0.438 118.999 118.700 -0.231 0.000 2.364 225 N HA -0.124 4.615 4.740 -0.002 0.000 0.183 225 N C 1.686 177.043 175.510 -0.256 0.000 1.022 225 N CA 1.264 54.162 53.050 -0.253 0.000 0.883 225 N CB -0.273 38.163 38.487 -0.085 0.000 0.965 225 N HN 0.510 nan 8.380 nan 0.000 0.438 226 R N -0.380 119.987 120.500 -0.222 0.000 2.161 226 R HA 0.119 4.457 4.340 -0.002 0.000 0.213 226 R C 1.653 177.833 176.300 -0.200 0.000 1.055 226 R CA 0.500 56.488 56.100 -0.186 0.000 0.996 226 R CB 0.171 30.382 30.300 -0.149 0.000 0.901 226 R HN 0.057 nan 8.270 nan 0.000 0.456 227 V N 1.623 121.390 119.914 -0.245 0.000 2.685 227 V HA -0.049 4.070 4.120 -0.002 0.000 0.244 227 V C 1.146 177.106 176.094 -0.223 0.000 1.054 227 V CA 0.549 62.726 62.300 -0.205 0.000 1.076 227 V CB -0.352 31.363 31.823 -0.180 0.000 0.725 227 V HN 0.326 nan 8.190 nan 0.000 0.467 228 R N 0.727 121.006 120.500 -0.368 0.000 2.774 228 R HA 0.297 4.636 4.340 -0.002 0.000 0.269 228 R C -0.266 175.899 176.300 -0.225 0.000 1.068 228 R CA -0.499 55.398 56.100 -0.337 0.000 1.180 228 R CB 0.148 30.092 30.300 -0.593 0.000 1.077 228 R HN 0.185 nan 8.270 nan 0.000 0.513 229 L N 2.329 123.461 121.223 -0.151 0.000 2.499 229 L HA 0.065 4.404 4.340 -0.002 0.000 0.273 229 L C -1.181 175.585 176.870 -0.173 0.000 1.195 229 L CA -1.422 53.350 54.840 -0.114 0.000 0.882 229 L CB 0.789 42.823 42.059 -0.043 0.000 1.133 229 L HN 0.679 nan 8.230 nan 0.000 0.483 230 P HA -0.143 nan 4.420 nan 0.000 0.217 230 P C 0.173 177.107 177.300 -0.610 0.000 1.151 230 P CA 1.310 64.105 63.100 -0.508 0.000 0.828 230 P CB 0.151 31.415 31.700 -0.727 0.000 0.788 231 F N 1.589 121.547 119.950 0.014 0.000 2.366 231 F HA 0.252 4.777 4.527 -0.003 0.000 0.328 231 F C 1.385 177.225 175.800 0.068 0.000 1.180 231 F CA -0.766 57.278 58.000 0.072 0.000 1.232 231 F CB -0.420 38.667 39.000 0.146 0.000 1.513 231 F HN -0.085 nan 8.300 nan 0.000 0.540 232 N N -0.396 118.386 118.700 0.137 0.000 2.356 232 N HA 0.045 4.784 4.740 -0.002 0.000 0.178 232 N C -0.156 175.419 175.510 0.107 0.000 1.075 232 N CA 0.439 53.546 53.050 0.095 0.000 0.889 232 N CB 0.471 38.982 38.487 0.039 0.000 0.999 232 N HN 0.173 nan 8.380 nan 0.000 0.464 233 V N 1.847 121.843 119.914 0.137 0.000 2.487 233 V HA 0.362 4.480 4.120 -0.002 0.000 0.298 233 V C 0.167 176.352 176.094 0.152 0.000 1.028 233 V CA -1.128 61.243 62.300 0.118 0.000 0.860 233 V CB 1.486 33.372 31.823 0.105 0.000 0.991 233 V HN 0.372 nan 8.190 nan 0.000 0.427 234 S N 3.813 119.575 115.700 0.105 0.000 2.593 234 S HA 0.169 4.638 4.470 -0.002 0.000 0.269 234 S C 0.962 175.615 174.600 0.088 0.000 1.334 234 S CA 0.006 58.269 58.200 0.106 0.000 1.015 234 S CB 0.514 63.744 63.200 0.049 0.000 0.912 234 S HN 0.764 nan 8.310 nan 0.000 0.541 235 Y N 2.438 122.665 120.300 -0.122 0.000 2.114 235 Y HA -0.163 4.386 4.550 -0.002 0.000 0.282 235 Y C 1.976 177.694 175.900 -0.304 0.000 1.165 235 Y CA 2.122 59.976 58.100 -0.410 0.000 1.148 235 Y CB -0.893 37.183 38.460 -0.639 0.000 0.972 235 Y HN 0.467 nan 8.280 nan 0.000 0.504 236 V N -0.967 118.746 119.914 -0.335 0.000 2.453 236 V HA -0.214 3.905 4.120 -0.002 0.000 0.247 236 V C 2.444 178.467 176.094 -0.118 0.000 1.048 236 V CA 1.804 63.876 62.300 -0.380 0.000 1.049 236 V CB -0.740 30.956 31.823 -0.211 0.000 0.672 236 V HN 0.372 nan 8.190 nan 0.000 0.457 237 S N -0.459 115.208 115.700 -0.055 0.000 2.368 237 S HA -0.259 4.210 4.470 -0.002 0.000 0.225 237 S C 2.010 176.537 174.600 -0.122 0.000 1.030 237 S CA 1.549 59.723 58.200 -0.044 0.000 0.999 237 S CB -0.273 62.893 63.200 -0.057 0.000 0.844 237 S HN 0.647 nan 8.310 nan 0.000 0.459 238 Q N -0.072 119.647 119.800 -0.135 0.000 2.084 238 Q HA -0.129 4.209 4.340 -0.002 0.000 0.202 238 Q C 2.215 178.076 176.000 -0.232 0.000 0.978 238 Q CA 1.385 57.095 55.803 -0.154 0.000 0.844 238 Q CB -0.270 28.457 28.738 -0.019 0.000 0.898 238 Q HN 0.403 nan 8.270 nan 0.000 0.426 239 M N -0.123 119.276 119.600 -0.334 0.000 2.117 239 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 239 M C 1.489 177.581 176.300 -0.346 0.000 1.065 239 M CA 1.549 56.606 55.300 -0.404 0.000 1.114 239 M CB -0.304 31.904 32.600 -0.653 0.000 1.361 239 M HN 0.087 nan 8.290 nan 0.000 0.408 240 F N -0.100 119.655 119.950 -0.324 0.000 2.091 240 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 240 F C 2.398 178.002 175.800 -0.326 0.000 1.103 240 F CA 1.840 59.651 58.000 -0.316 0.000 1.228 240 F CB -1.190 37.543 39.000 -0.445 0.000 0.984 240 F HN 0.257 nan 8.300 nan 0.000 0.477 241 A N -0.341 122.280 122.820 -0.331 0.000 1.902 241 A HA -0.195 4.123 4.320 -0.002 0.000 0.217 241 A C 2.225 179.559 177.584 -0.417 0.000 1.181 241 A CA 1.656 53.238 52.037 -0.757 0.000 0.623 241 A CB -0.589 17.677 19.000 -1.223 0.000 0.818 241 A HN 0.332 nan 8.150 nan 0.000 0.443 242 K N -0.462 119.785 120.400 -0.255 0.000 2.026 242 K HA -0.087 4.232 4.320 -0.002 0.000 0.208 242 K C 1.884 178.467 176.600 -0.028 0.000 1.048 242 K CA 1.514 57.725 56.287 -0.126 0.000 0.929 242 K CB -0.388 32.049 32.500 -0.105 0.000 0.713 242 K HN 0.305 nan 8.250 nan 0.000 0.439 243 V N 1.340 121.258 119.914 0.007 0.000 2.358 243 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 243 V C 2.347 178.640 176.094 0.331 0.000 1.047 243 V CA 1.940 64.339 62.300 0.164 0.000 1.035 243 V CB -0.672 31.211 31.823 0.101 0.000 0.658 243 V HN 0.358 nan 8.190 nan 0.000 0.452 244 A N -0.061 122.933 122.820 0.290 0.000 1.883 244 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 244 A C 2.210 179.899 177.584 0.174 0.000 1.186 244 A CA 1.926 54.140 52.037 0.295 0.000 0.624 244 A CB -0.606 18.401 19.000 0.012 0.000 0.822 244 A HN 0.504 nan 8.150 nan 0.000 0.444 245 L N -0.541 120.676 121.223 -0.010 0.000 2.131 245 L HA -0.163 4.175 4.340 -0.002 0.000 0.210 245 L C 1.516 178.430 176.870 0.073 0.000 1.092 245 L CA 1.204 56.027 54.840 -0.028 0.000 0.759 245 L CB -0.532 41.472 42.059 -0.092 0.000 0.903 245 L HN 0.340 nan 8.230 nan 0.000 0.435 246 D N -1.142 119.312 120.400 0.090 0.000 2.363 246 D HA -0.057 4.581 4.640 -0.002 0.000 0.220 246 D C 0.237 176.372 176.300 -0.275 0.000 0.994 246 D CA 0.944 54.910 54.000 -0.058 0.000 0.890 246 D CB 0.103 40.860 40.800 -0.072 0.000 0.906 246 D HN 0.439 nan 8.370 nan 0.000 0.530 247 H N -0.836 118.357 119.070 0.205 0.000 2.616 247 H HA 0.304 4.858 4.556 -0.002 0.000 0.229 247 H C 0.833 176.371 175.328 0.351 0.000 1.418 247 H CA -0.331 55.847 56.048 0.216 0.000 1.248 247 H CB 0.431 30.293 29.762 0.167 0.000 1.822 247 H HN -0.157 nan 8.280 nan 0.000 0.522 248 R N 0.449 121.183 120.500 0.391 0.000 2.236 248 R HA -0.075 4.264 4.340 -0.002 0.000 0.208 248 R C 2.103 178.602 176.300 0.331 0.000 1.036 248 R CA 0.998 57.394 56.100 0.494 0.000 1.001 248 R CB 0.170 30.698 30.300 0.380 0.000 0.896 248 R HN 0.630 nan 8.270 nan 0.000 0.464 249 E N 1.643 121.951 120.200 0.180 0.000 2.077 249 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 249 E C 1.759 178.356 176.600 -0.006 0.000 0.989 249 E CA 1.408 57.855 56.400 0.078 0.000 0.800 249 E CB -0.576 29.149 29.700 0.041 0.000 0.746 249 E HN 0.265 nan 8.360 nan 0.000 0.452 250 I N -0.426 120.072 120.570 -0.120 0.000 2.208 250 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 250 I C 2.158 178.067 176.117 -0.345 0.000 1.097 250 I CA 1.431 62.534 61.300 -0.329 0.000 1.363 250 I CB -0.264 37.408 38.000 -0.546 0.000 1.051 250 I HN 0.303 nan 8.210 nan 0.000 0.413 251 F N 0.891 120.833 119.950 -0.014 0.000 2.186 251 F HA -0.104 4.422 4.527 -0.002 0.000 0.299 251 F C 2.450 178.197 175.800 -0.088 0.000 1.090 251 F CA 1.384 59.343 58.000 -0.068 0.000 1.307 251 F CB -0.953 37.974 39.000 -0.121 0.000 1.019 251 F HN 0.110 nan 8.300 nan 0.000 0.489 252 E N 0.324 120.592 120.200 0.112 0.000 2.077 252 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 252 E C 2.053 178.671 176.600 0.031 0.000 0.989 252 E CA 1.512 57.944 56.400 0.053 0.000 0.800 252 E CB -0.260 29.479 29.700 0.065 0.000 0.746 252 E HN 0.535 nan 8.360 nan 0.000 0.452 253 E N 0.487 120.685 120.200 -0.003 0.000 2.106 253 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 253 E C 2.177 178.786 176.600 0.016 0.000 0.984 253 E CA 0.651 57.041 56.400 -0.017 0.000 0.806 253 E CB -0.061 29.587 29.700 -0.087 0.000 0.750 253 E HN 0.167 nan 8.360 nan 0.000 0.458 254 R N 0.325 120.813 120.500 -0.020 0.000 2.081 254 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 254 R C 2.508 179.008 176.300 0.333 0.000 1.131 254 R CA 1.647 57.804 56.100 0.095 0.000 0.960 254 R CB -0.400 29.948 30.300 0.080 0.000 0.856 254 R HN 0.075 nan 8.270 nan 0.000 0.436 255 T N 0.517 115.206 114.554 0.224 0.000 2.720 255 T HA -0.210 4.139 4.350 -0.002 0.000 0.268 255 T C 1.874 176.701 174.700 0.213 0.000 1.037 255 T CA 1.714 63.950 62.100 0.227 0.000 1.144 255 T CB -0.131 68.731 68.868 -0.009 0.000 0.864 255 T HN 0.174 nan 8.240 nan 0.000 0.444 256 K N 0.853 121.342 120.400 0.148 0.000 2.063 256 K HA -0.097 4.222 4.320 -0.002 0.000 0.208 256 K C 1.980 178.676 176.600 0.161 0.000 1.048 256 K CA 1.431 57.789 56.287 0.119 0.000 0.928 256 K CB -1.044 31.507 32.500 0.086 0.000 0.713 256 K HN 0.570 nan 8.250 nan 0.000 0.442 257 F N 0.720 120.727 119.950 0.094 0.000 2.134 257 F HA 0.021 4.547 4.527 -0.002 0.000 0.299 257 F C 1.933 177.815 175.800 0.138 0.000 1.097 257 F CA 1.882 59.954 58.000 0.119 0.000 1.264 257 F CB -0.207 38.891 39.000 0.164 0.000 1.001 257 F HN 0.104 nan 8.300 nan 0.000 0.479 258 I N 0.330 120.989 120.570 0.149 0.000 2.226 258 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 258 I C 2.510 178.569 176.117 -0.096 0.000 1.100 258 I CA 1.492 62.790 61.300 -0.003 0.000 1.374 258 I CB -0.647 37.494 38.000 0.235 0.000 1.057 258 I HN 0.253 nan 8.210 nan 0.000 0.413 259 V N -0.659 119.266 119.914 0.017 0.000 2.427 259 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 259 V C 2.584 178.631 176.094 -0.079 0.000 1.051 259 V CA 2.064 64.357 62.300 -0.013 0.000 1.048 259 V CB -1.638 30.214 31.823 0.049 0.000 0.666 259 V HN 0.480 nan 8.190 nan 0.000 0.456 260 E N 0.607 120.749 120.200 -0.098 0.000 2.106 260 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 260 E C 1.990 178.485 176.600 -0.175 0.000 0.984 260 E CA 1.447 57.782 56.400 -0.108 0.000 0.806 260 E CB -0.724 28.934 29.700 -0.070 0.000 0.750 260 E HN 0.774 nan 8.360 nan 0.000 0.458 261 E N 0.072 120.078 120.200 -0.323 0.000 2.106 261 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 261 E C 2.155 178.624 176.600 -0.218 0.000 0.984 261 E CA 1.283 57.471 56.400 -0.353 0.000 0.806 261 E CB -0.122 29.165 29.700 -0.688 0.000 0.750 261 E HN 0.500 nan 8.360 nan 0.000 0.458 262 R N 0.273 120.654 120.500 -0.198 0.000 2.073 262 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 262 R C 1.721 177.950 176.300 -0.117 0.000 1.134 262 R CA 1.530 57.535 56.100 -0.158 0.000 0.952 262 R CB -0.072 30.123 30.300 -0.175 0.000 0.850 262 R HN 0.096 nan 8.270 nan 0.000 0.433 263 E N 0.408 120.548 120.200 -0.099 0.000 2.150 263 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 263 E C 1.960 178.527 176.600 -0.056 0.000 0.985 263 E CA 0.843 57.203 56.400 -0.066 0.000 0.814 263 E CB -0.232 29.438 29.700 -0.049 0.000 0.752 263 E HN 0.366 nan 8.360 nan 0.000 0.466 264 R N 0.338 120.797 120.500 -0.068 0.000 2.081 264 R HA -0.047 4.291 4.340 -0.002 0.000 0.235 264 R C 2.364 178.636 176.300 -0.047 0.000 1.131 264 R CA 1.343 57.412 56.100 -0.052 0.000 0.960 264 R CB -0.098 30.165 30.300 -0.061 0.000 0.856 264 R HN 0.109 nan 8.270 nan 0.000 0.436 265 M N 0.416 119.976 119.600 -0.066 0.000 2.117 265 M HA -0.145 4.334 4.480 -0.002 0.000 0.262 265 M C 2.156 178.429 176.300 -0.045 0.000 1.065 265 M CA 1.720 56.984 55.300 -0.060 0.000 1.114 265 M CB -0.123 32.427 32.600 -0.083 0.000 1.361 265 M HN 0.093 nan 8.290 nan 0.000 0.408 266 K N -0.252 120.121 120.400 -0.046 0.000 2.057 266 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 266 K C 2.120 178.721 176.600 0.000 0.000 1.049 266 K CA 1.566 57.839 56.287 -0.023 0.000 0.931 266 K CB -0.239 32.243 32.500 -0.030 0.000 0.714 266 K HN 0.229 nan 8.250 nan 0.000 0.440 267 S N 1.012 116.709 115.700 -0.005 0.000 2.356 267 S HA -0.136 4.333 4.470 -0.002 0.000 0.223 267 S C 2.173 176.785 174.600 0.019 0.000 1.032 267 S CA 1.250 59.455 58.200 0.007 0.000 1.005 267 S CB -0.209 62.991 63.200 -0.000 0.000 0.867 267 S HN 0.439 nan 8.310 nan 0.000 0.449 268 A N 1.367 124.195 122.820 0.013 0.000 1.902 268 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 268 A C 2.121 179.740 177.584 0.058 0.000 1.181 268 A CA 1.167 53.219 52.037 0.026 0.000 0.623 268 A CB -0.725 18.282 19.000 0.013 0.000 0.818 268 A HN 0.446 nan 8.150 nan 0.000 0.443 269 L N -1.157 120.100 121.223 0.056 0.000 2.056 269 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 269 L C 2.860 179.832 176.870 0.171 0.000 1.078 269 L CA 1.352 56.264 54.840 0.120 0.000 0.749 269 L CB -0.475 41.605 42.059 0.034 0.000 0.901 269 L HN 0.339 nan 8.230 nan 0.000 0.433 270 R N -0.205 120.356 120.500 0.102 0.000 2.080 270 R HA -0.168 4.171 4.340 -0.002 0.000 0.236 270 R C 2.388 178.729 176.300 0.068 0.000 1.137 270 R CA 1.801 57.953 56.100 0.086 0.000 0.943 270 R CB -0.506 29.827 30.300 0.055 0.000 0.846 270 R HN 0.216 nan 8.270 nan 0.000 0.431 271 E N 0.497 120.729 120.200 0.054 0.000 2.171 271 E HA -0.184 4.164 4.350 -0.002 0.000 0.197 271 E C 1.862 178.486 176.600 0.040 0.000 0.997 271 E CA 1.456 57.879 56.400 0.038 0.000 0.810 271 E CB -0.237 29.482 29.700 0.032 0.000 0.738 271 E HN 0.404 nan 8.360 nan 0.000 0.467 272 M N -1.464 118.182 119.600 0.077 0.000 2.492 272 M HA 0.133 4.612 4.480 -0.002 0.000 0.262 272 M C 1.841 178.119 176.300 -0.037 0.000 1.090 272 M CA 1.097 56.436 55.300 0.065 0.000 1.110 272 M CB 0.478 33.204 32.600 0.209 0.000 1.407 272 M HN 0.473 nan 8.290 nan 0.000 0.470 273 G N -0.512 108.282 108.800 -0.011 0.000 2.159 273 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.227 273 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.227 273 G C -0.309 174.530 174.900 -0.102 0.000 0.986 273 G CA -0.617 44.438 45.100 -0.074 0.000 0.651 273 G HN 0.384 nan 8.290 nan 0.000 0.523 274 Y N 0.508 120.831 120.300 0.038 0.000 2.346 274 Y HA 0.476 5.025 4.550 -0.002 0.000 0.330 274 Y C 1.249 177.198 175.900 0.082 0.000 1.178 274 Y CA -0.222 57.914 58.100 0.060 0.000 1.331 274 Y CB 0.634 39.124 38.460 0.051 0.000 1.253 274 Y HN 0.203 nan 8.280 nan 0.000 0.529 275 R N 5.373 126.046 120.500 0.287 0.000 2.216 275 R HA 0.468 4.807 4.340 -0.002 0.000 0.332 275 R C -0.945 175.612 176.300 0.428 0.000 1.056 275 R CA -0.212 56.054 56.100 0.277 0.000 0.901 275 R CB -0.166 30.251 30.300 0.196 0.000 1.039 275 R HN 0.806 nan 8.270 nan 0.000 0.456 276 I N 0.021 120.793 120.570 0.336 0.000 3.108 276 I HA 0.566 4.734 4.170 -0.002 0.000 0.312 276 I C -0.044 176.258 176.117 0.309 0.000 1.095 276 I CA -1.103 60.371 61.300 0.290 0.000 1.000 276 I CB 2.262 40.345 38.000 0.138 0.000 1.229 276 I HN 0.504 nan 8.210 nan 0.000 0.454 277 T N -1.536 113.161 114.554 0.239 0.000 2.899 277 T HA 0.225 4.574 4.350 -0.002 0.000 0.284 277 T C -0.045 174.698 174.700 0.071 0.000 1.004 277 T CA -0.464 61.732 62.100 0.161 0.000 1.043 277 T CB 1.121 70.034 68.868 0.076 0.000 1.013 277 T HN 0.674 nan 8.240 nan 0.000 0.518 278 D N 1.570 121.992 120.400 0.036 0.000 2.551 278 D HA 0.151 4.790 4.640 -0.002 0.000 0.223 278 D C 0.081 176.346 176.300 -0.058 0.000 1.144 278 D CA 0.071 54.068 54.000 -0.006 0.000 1.025 278 D CB -0.462 40.336 40.800 -0.003 0.000 1.085 278 D HN 0.552 nan 8.370 nan 0.000 0.506 279 S N 2.372 118.015 115.700 -0.095 0.000 2.548 279 S HA 0.229 4.698 4.470 -0.002 0.000 0.277 279 S C 0.768 175.201 174.600 -0.278 0.000 1.315 279 S CA -0.465 57.601 58.200 -0.224 0.000 1.050 279 S CB 0.448 63.476 63.200 -0.287 0.000 0.918 279 S HN 0.323 nan 8.310 nan 0.000 0.497 280 R N 3.369 123.659 120.500 -0.351 0.000 2.629 280 R HA 0.269 4.608 4.340 -0.002 0.000 0.386 280 R C 0.766 176.894 176.300 -0.286 0.000 1.071 280 R CA -0.059 55.887 56.100 -0.257 0.000 1.104 280 R CB 0.233 30.388 30.300 -0.242 0.000 1.370 280 R HN 0.666 nan 8.270 nan 0.000 0.574 281 G N 1.085 109.471 108.800 -0.691 0.000 2.736 281 G HA2 0.061 4.020 3.960 -0.002 0.000 0.229 281 G HA3 0.061 4.020 3.960 -0.002 0.000 0.229 281 G C 0.238 174.622 174.900 -0.861 0.000 1.380 281 G CA -0.480 44.129 45.100 -0.819 0.000 1.040 281 G HN 0.218 nan 8.290 nan 0.000 0.568 282 N N -0.394 117.731 118.700 -0.958 0.000 2.575 282 N HA 0.260 4.999 4.740 -0.002 0.000 0.275 282 N C -0.702 174.615 175.510 -0.322 0.000 1.202 282 N CA -0.446 52.119 53.050 -0.809 0.000 0.945 282 N CB -0.439 37.370 38.487 -1.129 0.000 1.247 282 N HN 0.422 nan 8.380 nan 0.000 0.510 283 F N -2.503 117.252 119.950 -0.325 0.000 2.773 283 F HA 0.672 5.198 4.527 -0.002 0.000 0.314 283 F C -1.162 174.524 175.800 -0.190 0.000 1.160 283 F CA -1.695 56.162 58.000 -0.239 0.000 0.920 283 F CB 0.583 39.439 39.000 -0.240 0.000 1.323 283 F HN -0.110 nan 8.300 nan 0.000 0.457 284 V N -0.402 119.587 119.914 0.124 0.000 2.864 284 V HA 0.767 4.885 4.120 -0.002 0.000 0.314 284 V C -1.687 174.499 176.094 0.154 0.000 1.073 284 V CA -0.932 61.407 62.300 0.065 0.000 0.956 284 V CB 1.960 33.755 31.823 -0.046 0.000 1.023 284 V HN 0.978 nan 8.190 nan 0.000 0.435 285 F N 2.957 122.880 119.950 -0.045 0.000 2.449 285 F HA 0.798 5.323 4.527 -0.002 0.000 0.342 285 F C -0.524 175.131 175.800 -0.241 0.000 1.127 285 F CA -0.607 57.287 58.000 -0.176 0.000 0.975 285 F CB 1.879 40.722 39.000 -0.262 0.000 1.146 285 F HN 0.497 nan 8.300 nan 0.000 0.444 286 V N 6.879 126.358 119.914 -0.726 0.000 2.384 286 V HA 0.308 4.427 4.120 -0.002 0.000 0.287 286 V C -0.418 175.380 176.094 -0.494 0.000 1.020 286 V CA -0.842 61.203 62.300 -0.425 0.000 0.850 286 V CB 1.081 32.683 31.823 -0.368 0.000 0.987 286 V HN 0.529 nan 8.190 nan 0.000 0.436 287 F N 5.490 125.445 119.950 0.009 0.000 2.495 287 F HA 0.619 5.145 4.527 -0.002 0.000 0.365 287 F C 0.521 176.375 175.800 0.091 0.000 1.090 287 F CA 0.288 58.348 58.000 0.101 0.000 1.235 287 F CB 0.641 39.746 39.000 0.176 0.000 1.119 287 F HN 0.323 nan 8.300 nan 0.000 0.562 288 M N 1.383 121.132 119.600 0.249 0.000 2.578 288 M HA 0.477 4.956 4.480 -0.002 0.000 0.276 288 M C -0.358 176.049 176.300 0.179 0.000 1.245 288 M CA -0.935 54.489 55.300 0.208 0.000 0.871 288 M CB 1.803 34.499 32.600 0.161 0.000 1.722 288 M HN 0.497 nan 8.290 nan 0.000 0.473 289 E N 0.928 121.222 120.200 0.156 0.000 2.354 289 E HA 0.190 4.539 4.350 -0.002 0.000 0.269 289 E C 0.567 177.234 176.600 0.112 0.000 1.036 289 E CA -0.255 56.219 56.400 0.123 0.000 0.876 289 E CB 1.019 nan 29.700 nan 0.000 1.009 289 E HN 0.740 nan 8.360 nan 0.000 0.416 290 K N 1.020 121.475 120.400 0.092 0.000 2.127 290 K HA -0.279 4.040 4.320 -0.002 0.000 0.212 290 K C 2.223 178.869 176.600 0.077 0.000 1.050 290 K CA 3.283 59.614 56.287 0.073 0.000 0.929 290 K CB -0.347 32.189 32.500 0.061 0.000 0.715 290 K HN 0.752 nan 8.250 nan 0.000 0.457 291 E N 0.701 120.953 120.200 0.087 0.000 2.107 291 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 291 E C 1.882 178.585 176.600 0.173 0.000 0.982 291 E CA 1.397 57.857 56.400 0.100 0.000 0.809 291 E CB -0.520 nan 29.700 nan 0.000 0.756 291 E HN 0.485 nan 8.360 nan 0.000 0.459 292 E N 0.171 120.499 120.200 0.214 0.000 2.046 292 E HA -0.111 4.238 4.350 -0.002 0.000 0.190 292 E C 2.125 178.920 176.600 0.325 0.000 0.982 292 E CA 1.212 57.875 56.400 0.439 0.000 0.800 292 E CB -0.221 29.710 29.700 0.385 0.000 0.756 292 E HN 0.525 nan 8.360 nan 0.000 0.449 293 K N 0.706 121.191 120.400 0.142 0.000 2.020 293 K HA -0.188 4.131 4.320 -0.002 0.000 0.212 293 K C 2.000 178.568 176.600 -0.054 0.000 1.050 293 K CA 1.462 57.752 56.287 0.004 0.000 0.929 293 K CB 0.132 32.641 32.500 0.015 0.000 0.714 293 K HN -0.044 nan 8.250 nan 0.000 0.443 294 E N -0.377 119.827 120.200 0.007 0.000 2.106 294 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 294 E C 2.416 179.008 176.600 -0.013 0.000 0.984 294 E CA 1.426 57.821 56.400 -0.009 0.000 0.806 294 E CB -0.309 29.401 29.700 0.018 0.000 0.750 294 E HN 0.381 nan 8.360 nan 0.000 0.458 295 R N 1.205 121.738 120.500 0.054 0.000 2.081 295 R HA -0.066 4.272 4.340 -0.002 0.000 0.235 295 R C 2.352 178.550 176.300 -0.171 0.000 1.131 295 R CA 1.564 57.719 56.100 0.093 0.000 0.960 295 R CB -1.547 29.002 30.300 0.415 0.000 0.856 295 R HN 0.234 nan 8.270 nan 0.000 0.436 296 L N 0.400 121.251 121.223 -0.620 0.000 2.017 296 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 296 L C 2.474 179.157 176.870 -0.313 0.000 1.073 296 L CA 1.710 56.071 54.840 -0.798 0.000 0.745 296 L CB -0.355 41.129 42.059 -0.960 0.000 0.894 296 L HN 0.398 nan 8.230 nan 0.000 0.432 297 L N -0.047 121.040 121.223 -0.226 0.000 2.013 297 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 297 L C 3.056 179.868 176.870 -0.097 0.000 1.073 297 L CA 1.980 56.732 54.840 -0.146 0.000 0.753 297 L CB -1.398 40.589 42.059 -0.121 0.000 0.890 297 L HN 0.529 nan 8.230 nan 0.000 0.432 298 E N -0.410 119.749 120.200 -0.067 0.000 2.085 298 E HA -0.341 4.008 4.350 -0.002 0.000 0.194 298 E C 1.870 178.452 176.600 -0.030 0.000 0.994 298 E CA 1.827 58.205 56.400 -0.036 0.000 0.801 298 E CB -1.180 28.519 29.700 -0.002 0.000 0.743 298 E HN 0.704 nan 8.360 nan 0.000 0.453 299 H N 0.051 119.064 119.070 -0.095 0.000 2.353 299 H HA 0.074 4.629 4.556 -0.002 0.000 0.300 299 H C 2.193 177.471 175.328 -0.083 0.000 1.090 299 H CA 1.736 57.738 56.048 -0.076 0.000 1.327 299 H CB -0.131 29.582 29.762 -0.082 0.000 1.383 299 H HN 0.325 nan 8.280 nan 0.000 0.508 300 L N -0.252 120.955 121.223 -0.027 0.000 2.083 300 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 300 L C 2.723 179.532 176.870 -0.103 0.000 1.083 300 L CA 1.387 56.184 54.840 -0.070 0.000 0.752 300 L CB -0.481 41.523 42.059 -0.091 0.000 0.899 300 L HN 0.286 nan 8.230 nan 0.000 0.433 301 R N 0.213 120.654 120.500 -0.099 0.000 2.103 301 R HA -0.192 4.146 4.340 -0.002 0.000 0.242 301 R C 2.456 178.697 176.300 -0.098 0.000 1.142 301 R CA 2.286 58.334 56.100 -0.088 0.000 0.960 301 R CB -0.273 29.982 30.300 -0.074 0.000 0.858 301 R HN 0.526 nan 8.270 nan 0.000 0.439 302 T N -2.249 112.221 114.554 -0.140 0.000 2.951 302 T HA -0.037 4.312 4.350 -0.002 0.000 0.268 302 T C 1.627 176.234 174.700 -0.155 0.000 1.073 302 T CA 0.943 62.951 62.100 -0.153 0.000 1.134 302 T CB 0.060 68.806 68.868 -0.204 0.000 0.884 302 T HN 0.004 nan 8.240 nan 0.000 0.479 303 K N 1.055 121.349 120.400 -0.177 0.000 2.476 303 K HA 0.268 4.586 4.320 -0.002 0.000 0.196 303 K C 0.380 176.937 176.600 -0.071 0.000 1.025 303 K CA 0.208 56.422 56.287 -0.121 0.000 1.138 303 K CB -1.254 31.179 32.500 -0.111 0.000 0.860 303 K HN 0.739 nan 8.250 nan 0.000 0.515 304 N N -0.313 118.347 118.700 -0.066 0.000 2.740 304 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 304 N C -1.019 174.472 175.510 -0.031 0.000 1.062 304 N CA 0.682 53.709 53.050 -0.040 0.000 0.704 304 N CB -1.345 37.127 38.487 -0.025 0.000 0.968 304 N HN 0.167 nan 8.380 nan 0.000 0.547 305 V N -0.351 119.531 119.914 -0.052 0.000 2.555 305 V HA 0.857 4.976 4.120 -0.002 0.000 0.302 305 V C 0.236 176.271 176.094 -0.099 0.000 1.038 305 V CA -0.720 61.542 62.300 -0.065 0.000 0.887 305 V CB 1.974 33.754 31.823 -0.071 0.000 0.991 305 V HN 0.271 nan 8.190 nan 0.000 0.434 306 A N 4.427 127.158 122.820 -0.148 0.000 2.304 306 A HA 0.888 5.207 4.320 -0.002 0.000 0.314 306 A C -0.410 176.969 177.584 -0.342 0.000 1.187 306 A CA -0.471 51.410 52.037 -0.260 0.000 0.810 306 A CB 1.392 20.174 19.000 -0.362 0.000 1.183 306 A HN 1.262 nan 8.150 nan 0.000 0.487 307 V N 0.112 119.857 119.914 -0.282 0.000 3.223 307 V HA 0.895 5.013 4.120 -0.002 0.000 0.313 307 V C -0.222 175.713 176.094 -0.264 0.000 1.184 307 V CA -1.246 60.894 62.300 -0.267 0.000 1.050 307 V CB 1.562 33.258 31.823 -0.213 0.000 1.160 307 V HN 0.860 nan 8.190 nan 0.000 0.461 308 R N 1.140 121.512 120.500 -0.212 0.000 2.265 308 R HA 0.593 4.932 4.340 -0.002 0.000 0.328 308 R C -0.222 175.940 176.300 -0.230 0.000 0.969 308 R CA 0.148 56.111 56.100 -0.228 0.000 0.832 308 R CB 0.856 31.073 30.300 -0.138 0.000 1.139 308 R HN 1.046 nan 8.270 nan 0.000 0.457 309 S N 4.063 119.573 115.700 -0.317 0.000 2.548 309 S HA 0.514 4.983 4.470 -0.002 0.000 0.277 309 S C -0.885 173.438 174.600 -0.462 0.000 1.315 309 S CA -0.124 57.920 58.200 -0.259 0.000 1.050 309 S CB 0.087 63.167 63.200 -0.200 0.000 0.918 309 S HN 0.423 nan 8.310 nan 0.000 0.497 310 F N 2.123 122.058 119.950 -0.025 0.000 2.611 310 F HA 0.548 5.073 4.527 -0.002 0.000 0.324 310 F C 1.261 177.106 175.800 0.076 0.000 1.061 310 F CA -1.147 56.887 58.000 0.057 0.000 0.954 310 F CB 1.145 40.255 39.000 0.183 0.000 1.301 310 F HN 0.557 nan 8.300 nan 0.000 0.482 311 R N 0.647 121.321 120.500 0.291 0.000 2.162 311 R HA -0.228 4.110 4.340 -0.002 0.000 0.245 311 R C 1.078 177.519 176.300 0.235 0.000 1.129 311 R CA 2.665 58.892 56.100 0.211 0.000 0.940 311 R CB -0.155 30.268 30.300 0.205 0.000 0.875 311 R HN 0.773 nan 8.270 nan 0.000 0.437 312 E N -1.446 118.954 120.200 0.334 0.000 2.479 312 E HA 0.200 4.549 4.350 -0.002 0.000 0.193 312 E C 0.400 177.215 176.600 0.358 0.000 1.049 312 E CA 0.185 56.818 56.400 0.389 0.000 0.870 312 E CB 1.249 31.263 29.700 0.523 0.000 0.944 312 E HN 0.550 nan 8.360 nan 0.000 0.492 313 G N 0.286 109.198 108.800 0.188 0.000 2.404 313 G HA2 0.230 4.189 3.960 -0.002 0.000 0.253 313 G HA3 0.230 4.189 3.960 -0.002 0.000 0.253 313 G C -1.524 173.156 174.900 -0.367 0.000 1.253 313 G CA -0.328 44.666 45.100 -0.176 0.000 0.917 313 G HN 0.247 nan 8.290 nan 0.000 0.480 314 V N -2.267 117.218 119.914 -0.714 0.000 2.735 314 V HA 0.912 5.031 4.120 -0.002 0.000 0.310 314 V C -0.384 175.322 176.094 -0.646 0.000 1.061 314 V CA -1.106 60.900 62.300 -0.489 0.000 0.913 314 V CB 1.951 33.587 31.823 -0.313 0.000 1.005 314 V HN 0.952 nan 8.190 nan 0.000 0.428 315 R N 3.816 124.177 120.500 -0.233 0.000 2.295 315 R HA 0.658 4.997 4.340 -0.002 0.000 0.324 315 R C -1.442 174.786 176.300 -0.121 0.000 0.968 315 R CA -0.632 55.398 56.100 -0.115 0.000 0.837 315 R CB 1.289 31.615 30.300 0.043 0.000 1.133 315 R HN 0.921 nan 8.270 nan 0.000 0.450 316 I N 3.832 124.340 120.570 -0.103 0.000 2.382 316 I HA 0.169 4.338 4.170 -0.002 0.000 0.285 316 I C 0.320 176.419 176.117 -0.031 0.000 1.007 316 I CA -0.636 60.604 61.300 -0.100 0.000 1.142 316 I CB 2.047 39.967 38.000 -0.133 0.000 1.289 316 I HN 0.418 nan 8.210 nan 0.000 0.453 317 T N 6.266 120.797 114.554 -0.039 0.000 2.930 317 T HA 0.210 4.559 4.350 -0.002 0.000 0.306 317 T C 0.453 175.131 174.700 -0.037 0.000 1.045 317 T CA -0.219 61.880 62.100 -0.001 0.000 1.134 317 T CB 0.494 69.361 68.868 -0.003 0.000 0.961 317 T HN 0.168 nan 8.240 nan 0.000 0.545 318 I N 3.357 123.894 120.570 -0.054 0.000 2.517 318 I HA 0.299 4.468 4.170 -0.002 0.000 0.285 318 I C 1.108 177.196 176.117 -0.047 0.000 1.106 318 I CA 0.046 61.299 61.300 -0.078 0.000 1.402 318 I CB -0.158 37.765 38.000 -0.128 0.000 1.399 318 I HN 0.772 nan 8.210 nan 0.000 0.535 319 G N 6.683 115.463 108.800 -0.033 0.000 3.135 319 G HA2 0.423 4.382 3.960 -0.002 0.000 0.159 319 G HA3 0.423 4.382 3.960 -0.002 0.000 0.159 319 G C -0.278 174.645 174.900 0.039 0.000 1.244 319 G CA -0.614 44.467 45.100 -0.032 0.000 0.965 319 G HN 0.457 nan 8.290 nan 0.000 0.599 320 K N -0.462 119.949 120.400 0.018 0.000 2.126 320 K HA 0.278 4.596 4.320 -0.002 0.000 0.257 320 K C 1.417 178.119 176.600 0.168 0.000 1.007 320 K CA -0.468 55.885 56.287 0.111 0.000 0.928 320 K CB 1.558 34.063 32.500 0.008 0.000 1.013 320 K HN 0.377 nan 8.250 nan 0.000 0.473 321 R N 1.333 121.996 120.500 0.273 0.000 2.113 321 R HA -0.219 4.119 4.340 -0.002 0.000 0.244 321 R C 1.561 177.919 176.300 0.095 0.000 1.142 321 R CA 1.849 58.071 56.100 0.203 0.000 0.953 321 R CB -0.005 30.429 30.300 0.225 0.000 0.860 321 R HN 0.568 nan 8.270 nan 0.000 0.438 322 E N 0.177 120.422 120.200 0.074 0.000 2.150 322 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 322 E C 1.871 178.487 176.600 0.026 0.000 0.985 322 E CA 1.296 57.721 56.400 0.042 0.000 0.814 322 E CB 0.005 29.726 29.700 0.035 0.000 0.752 322 E HN 0.550 nan 8.360 nan 0.000 0.466 323 E N 0.613 120.827 120.200 0.023 0.000 2.072 323 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 323 E C 1.862 178.456 176.600 -0.009 0.000 0.985 323 E CA 0.686 57.087 56.400 0.003 0.000 0.801 323 E CB -0.020 29.678 29.700 -0.003 0.000 0.750 323 E HN 0.158 nan 8.360 nan 0.000 0.452 324 N N 1.276 119.974 118.700 -0.003 0.000 2.166 324 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 324 N C 1.286 176.783 175.510 -0.021 0.000 1.019 324 N CA 1.134 54.170 53.050 -0.024 0.000 0.856 324 N CB -0.274 38.196 38.487 -0.029 0.000 0.993 324 N HN 0.145 nan 8.380 nan 0.000 0.426 325 D N 0.586 120.986 120.400 -0.001 0.000 2.144 325 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 325 D C 1.918 178.218 176.300 0.000 0.000 0.978 325 D CA 0.334 54.336 54.000 0.003 0.000 0.833 325 D CB -0.162 40.648 40.800 0.016 0.000 0.961 325 D HN 0.164 nan 8.370 nan 0.000 0.470 326 M N 0.513 120.113 119.600 -0.000 0.000 2.117 326 M HA -0.152 4.326 4.480 -0.002 0.000 0.262 326 M C 1.669 177.962 176.300 -0.012 0.000 1.065 326 M CA 1.094 56.394 55.300 0.001 0.000 1.114 326 M CB -0.228 32.372 32.600 0.001 0.000 1.361 326 M HN -0.079 nan 8.290 nan 0.000 0.408 327 I N 0.962 121.512 120.570 -0.033 0.000 2.179 327 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 327 I C 2.500 178.579 176.117 -0.063 0.000 1.088 327 I CA 1.216 62.479 61.300 -0.062 0.000 1.357 327 I CB -1.400 36.548 38.000 -0.087 0.000 1.051 327 I HN 0.364 nan 8.210 nan 0.000 0.409 328 L N -0.066 121.129 121.223 -0.046 0.000 2.079 328 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 328 L C 2.785 179.657 176.870 0.003 0.000 1.081 328 L CA 1.305 56.128 54.840 -0.029 0.000 0.752 328 L CB -0.594 41.456 42.059 -0.015 0.000 0.896 328 L HN 0.201 nan 8.230 nan 0.000 0.433 329 R N -0.360 120.144 120.500 0.007 0.000 2.092 329 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 329 R C 2.225 178.540 176.300 0.025 0.000 1.119 329 R CA 0.897 57.010 56.100 0.022 0.000 0.970 329 R CB -0.124 30.189 30.300 0.023 0.000 0.864 329 R HN 0.339 nan 8.270 nan 0.000 0.440 330 E N 0.794 120.999 120.200 0.009 0.000 2.106 330 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 330 E C 2.054 178.665 176.600 0.018 0.000 0.984 330 E CA 0.995 57.392 56.400 -0.005 0.000 0.806 330 E CB -0.055 29.636 29.700 -0.016 0.000 0.750 330 E HN 0.346 nan 8.360 nan 0.000 0.458 331 L N 0.520 121.754 121.223 0.019 0.000 2.240 331 L HA -0.057 4.282 4.340 -0.002 0.000 0.211 331 L C 2.520 179.572 176.870 0.303 0.000 1.106 331 L CA 0.677 55.578 54.840 0.102 0.000 0.793 331 L CB -0.175 41.775 42.059 -0.181 0.000 0.927 331 L HN 0.089 nan 8.230 nan 0.000 0.446 332 E N 0.473 120.780 120.200 0.178 0.000 2.047 332 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 332 E C 2.211 178.879 176.600 0.114 0.000 0.987 332 E CA 1.742 58.233 56.400 0.152 0.000 0.799 332 E CB 0.110 29.861 29.700 0.086 0.000 0.752 332 E HN 0.371 nan 8.360 nan 0.000 0.449 333 V N -0.816 119.154 119.914 0.093 0.000 2.594 333 V HA -0.045 4.074 4.120 -0.002 0.000 0.253 333 V C 1.169 177.312 176.094 0.082 0.000 1.069 333 V CA 0.973 63.307 62.300 0.057 0.000 1.082 333 V CB -0.660 31.172 31.823 0.015 0.000 0.680 333 V HN 0.126 nan 8.190 nan 0.000 0.469 334 F N 0.000 119.950 119.950 -0.001 0.000 2.286 334 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 334 F CA 0.000 58.009 58.000 0.015 0.000 1.383 334 F CB 0.000 39.008 39.000 0.014 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574