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 1px0_1_B DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.679 174.600 0.131 0.000 1.055 2 S CA 0.000 58.317 58.200 0.195 0.000 1.107 2 S CB 0.000 63.282 63.200 0.137 0.000 0.593 3 T N 1.283 115.868 114.554 0.051 0.000 2.758 3 T HA 0.817 5.168 4.350 0.001 0.000 0.285 3 T C -0.099 174.581 174.700 -0.035 0.000 0.981 3 T CA 0.053 62.157 62.100 0.007 0.000 0.965 3 T CB 1.025 69.925 68.868 0.053 0.000 0.927 3 T HN 1.111 nan 8.240 nan 0.000 0.448 4 A N 3.414 126.193 122.820 -0.067 0.000 2.356 4 A HA 0.868 5.189 4.320 0.001 0.000 0.323 4 A C -1.108 176.457 177.584 -0.031 0.000 1.119 4 A CA -0.700 51.293 52.037 -0.074 0.000 0.790 4 A CB 0.761 19.680 19.000 -0.137 0.000 1.273 4 A HN 0.620 nan 8.150 nan 0.000 0.452 5 I N 1.151 121.715 120.570 -0.011 0.000 2.465 5 I HA 0.512 4.682 4.170 0.001 0.000 0.291 5 I C -0.577 175.547 176.117 0.013 0.000 1.014 5 I CA -1.161 60.148 61.300 0.015 0.000 1.093 5 I CB 1.500 39.513 38.000 0.023 0.000 1.267 5 I HN 0.268 nan 8.210 nan 0.000 0.431 6 V N 4.986 124.917 119.914 0.030 0.000 2.483 6 V HA 0.514 4.634 4.120 0.001 0.000 0.297 6 V C 0.262 176.384 176.094 0.047 0.000 1.027 6 V CA -0.677 61.638 62.300 0.025 0.000 0.855 6 V CB 2.044 33.880 31.823 0.021 0.000 0.995 6 V HN 0.894 nan 8.190 nan 0.000 0.424 7 T N 1.117 115.683 114.554 0.019 0.000 2.902 7 T HA 0.320 4.671 4.350 0.001 0.000 0.280 7 T C 0.557 175.324 174.700 0.111 0.000 0.992 7 T CA -0.564 61.565 62.100 0.047 0.000 1.015 7 T CB 0.541 69.301 68.868 -0.180 0.000 1.044 7 T HN 0.645 nan 8.240 nan 0.000 0.520 8 N N -0.010 118.848 118.700 0.263 0.000 2.702 8 N HA -0.158 4.582 4.740 0.001 0.000 0.255 8 N C 1.047 176.519 175.510 -0.064 0.000 0.983 8 N CA 0.681 53.757 53.050 0.044 0.000 0.768 8 N CB -1.148 37.371 38.487 0.053 0.000 0.918 8 N HN 0.602 nan 8.380 nan 0.000 0.540 9 V N -0.084 119.753 119.914 -0.128 0.000 2.546 9 V HA -0.253 3.867 4.120 0.001 0.000 0.254 9 V C 2.012 178.006 176.094 -0.166 0.000 1.076 9 V CA 2.050 64.279 62.300 -0.118 0.000 1.087 9 V CB -0.102 31.666 31.823 -0.091 0.000 0.674 9 V HN 0.413 nan 8.190 nan 0.000 0.470 10 K N -1.440 118.746 120.400 -0.356 0.000 2.459 10 K HA 0.077 4.397 4.320 0.001 0.000 0.193 10 K C 0.312 176.558 176.600 -0.590 0.000 1.030 10 K CA 0.225 56.241 56.287 -0.453 0.000 1.026 10 K CB 0.035 32.140 32.500 -0.658 0.000 0.809 10 K HN 0.597 nan 8.250 nan 0.000 0.504 11 H N -1.318 117.724 119.070 -0.046 0.000 2.834 11 H HA 0.094 4.650 4.556 0.001 0.000 0.369 11 H C 0.449 175.850 175.328 0.122 0.000 1.174 11 H CA -1.065 54.982 56.048 -0.001 0.000 1.165 11 H CB 0.994 30.639 29.762 -0.195 0.000 1.820 11 H HN -0.206 nan 8.280 nan 0.000 0.558 12 F N 1.131 121.137 119.950 0.093 0.000 2.640 12 F HA -0.357 4.171 4.527 0.001 0.000 0.227 12 F C 1.724 177.584 175.800 0.099 0.000 1.481 12 F CA 2.229 60.292 58.000 0.103 0.000 1.964 12 F CB -1.346 37.730 39.000 0.127 0.000 0.564 12 F HN 0.719 nan 8.300 nan 0.000 0.224 13 G N 0.294 109.005 108.800 -0.149 0.000 3.141 13 G HA2 0.378 4.338 3.960 0.001 0.000 0.218 13 G HA3 0.378 4.338 3.960 0.001 0.000 0.218 13 G C 1.324 176.170 174.900 -0.090 0.000 1.170 13 G CA 0.754 45.714 45.100 -0.234 0.000 0.769 13 G HN 1.077 nan 8.290 nan 0.000 0.546 14 G N 1.297 110.088 108.800 -0.014 0.000 2.480 14 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 14 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 14 G C 1.790 176.672 174.900 -0.030 0.000 1.200 14 G CA 0.959 46.049 45.100 -0.017 0.000 0.782 14 G HN 0.278 nan 8.290 nan 0.000 0.554 15 M N 1.161 120.737 119.600 -0.040 0.000 2.117 15 M HA 0.012 4.493 4.480 0.001 0.000 0.262 15 M C 2.843 179.108 176.300 -0.059 0.000 1.065 15 M CA 1.301 56.559 55.300 -0.071 0.000 1.114 15 M CB -1.761 30.783 32.600 -0.093 0.000 1.361 15 M HN 0.285 nan 8.290 nan 0.000 0.408 16 G N -0.517 108.257 108.800 -0.044 0.000 2.418 16 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 16 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 16 G C 1.754 176.632 174.900 -0.037 0.000 1.158 16 G CA 1.223 46.301 45.100 -0.036 0.000 0.771 16 G HN 0.478 nan 8.290 nan 0.000 0.545 17 S N 1.082 116.755 115.700 -0.045 0.000 2.348 17 S HA 0.004 4.474 4.470 0.001 0.000 0.221 17 S C 2.819 177.408 174.600 -0.018 0.000 1.033 17 S CA 1.256 59.433 58.200 -0.039 0.000 1.010 17 S CB -0.470 62.703 63.200 -0.046 0.000 0.891 17 S HN 0.578 nan 8.310 nan 0.000 0.442 18 A N 1.373 124.186 122.820 -0.012 0.000 1.877 18 A HA -0.024 4.297 4.320 0.001 0.000 0.216 18 A C 2.065 179.653 177.584 0.007 0.000 1.186 18 A CA 1.195 53.236 52.037 0.008 0.000 0.620 18 A CB -0.732 18.286 19.000 0.030 0.000 0.822 18 A HN 0.346 nan 8.150 nan 0.000 0.443 19 L N -0.538 120.675 121.223 -0.016 0.000 1.989 19 L HA -0.118 4.223 4.340 0.001 0.000 0.211 19 L C 2.560 179.437 176.870 0.011 0.000 1.071 19 L CA 2.251 57.087 54.840 -0.006 0.000 0.749 19 L CB -0.964 41.085 42.059 -0.017 0.000 0.890 19 L HN 0.422 nan 8.230 nan 0.000 0.431 20 R N -0.949 119.556 120.500 0.007 0.000 2.115 20 R HA -0.098 4.243 4.340 0.001 0.000 0.230 20 R C 2.017 178.341 176.300 0.039 0.000 1.111 20 R CA 1.049 57.158 56.100 0.014 0.000 0.976 20 R CB -0.574 29.727 30.300 0.003 0.000 0.870 20 R HN 0.145 nan 8.270 nan 0.000 0.445 21 L N -0.053 121.205 121.223 0.057 0.000 2.056 21 L HA -0.021 4.320 4.340 0.001 0.000 0.207 21 L C 2.252 179.209 176.870 0.146 0.000 1.078 21 L CA 2.029 56.957 54.840 0.146 0.000 0.749 21 L CB -1.183 40.923 42.059 0.078 0.000 0.901 21 L HN 0.263 nan 8.230 nan 0.000 0.433 22 S N -0.997 114.744 115.700 0.069 0.000 2.383 22 S HA -0.176 4.294 4.470 0.001 0.000 0.227 22 S C 1.857 176.459 174.600 0.004 0.000 1.026 22 S CA 1.189 59.412 58.200 0.039 0.000 0.981 22 S CB -0.069 63.149 63.200 0.030 0.000 0.818 22 S HN 0.508 nan 8.310 nan 0.000 0.472 23 E N 0.439 120.642 120.200 0.005 0.000 2.204 23 E HA 0.013 4.364 4.350 0.001 0.000 0.194 23 E C 2.001 178.574 176.600 -0.045 0.000 0.989 23 E CA 0.840 57.232 56.400 -0.013 0.000 0.824 23 E CB -0.188 29.511 29.700 -0.002 0.000 0.756 23 E HN 0.629 nan 8.360 nan 0.000 0.477 24 A N -0.112 122.670 122.820 -0.064 0.000 2.206 24 A HA 0.185 4.506 4.320 0.001 0.000 0.211 24 A C 1.705 179.111 177.584 -0.298 0.000 1.158 24 A CA 0.955 52.900 52.037 -0.153 0.000 0.761 24 A CB -0.190 18.731 19.000 -0.131 0.000 0.801 24 A HN 0.345 nan 8.150 nan 0.000 0.473 25 G N -1.731 106.934 108.800 -0.226 0.000 2.163 25 G HA2 -0.167 3.793 3.960 0.001 0.000 0.213 25 G HA3 -0.167 3.793 3.960 0.001 0.000 0.213 25 G C 0.032 174.807 174.900 -0.209 0.000 0.991 25 G CA 0.100 45.077 45.100 -0.206 0.000 0.653 25 G HN 0.642 nan 8.290 nan 0.000 0.518 26 H N 0.548 119.601 119.070 -0.029 0.000 2.547 26 H HA 0.483 5.040 4.556 0.001 0.000 0.362 26 H C 0.169 175.460 175.328 -0.062 0.000 1.181 26 H CA 0.588 56.612 56.048 -0.039 0.000 1.376 26 H CB 0.909 30.648 29.762 -0.039 0.000 1.488 26 H HN 0.077 nan 8.280 nan 0.000 0.583 27 T N 2.506 117.088 114.554 0.045 0.000 2.749 27 T HA 0.239 4.589 4.350 0.001 0.000 0.295 27 T C 0.162 174.783 174.700 -0.131 0.000 0.936 27 T CA -0.564 61.466 62.100 -0.116 0.000 1.060 27 T CB 0.170 68.888 68.868 -0.251 0.000 0.904 27 T HN 0.214 nan 8.240 nan 0.000 0.500 28 V N 3.549 123.393 119.914 -0.118 0.000 2.293 28 V HA 0.565 4.685 4.120 0.001 0.000 0.275 28 V C 0.475 176.526 176.094 -0.070 0.000 1.021 28 V CA -1.182 61.077 62.300 -0.067 0.000 0.815 28 V CB 0.734 32.560 31.823 0.005 0.000 1.025 28 V HN 1.040 nan 8.190 nan 0.000 0.448 29 A N 4.276 127.048 122.820 -0.080 0.000 2.366 29 A HA 0.562 4.883 4.320 0.001 0.000 0.272 29 A C 0.022 177.652 177.584 0.076 0.000 1.135 29 A CA -0.125 51.916 52.037 0.007 0.000 0.804 29 A CB 0.136 19.177 19.000 0.069 0.000 1.064 29 A HN 0.835 nan 8.150 nan 0.000 0.499 30 C N 3.235 122.609 119.300 0.124 0.000 2.417 30 C HA 0.694 5.154 4.460 0.001 0.000 0.324 30 C C 0.034 175.203 174.990 0.297 0.000 1.240 30 C CA -0.607 58.519 59.018 0.179 0.000 1.632 30 C CB 0.913 28.767 27.740 0.189 0.000 2.241 30 C HN 0.977 nan 8.230 nan 0.000 0.499 31 H N 1.687 120.822 119.070 0.108 0.000 2.573 31 H HA 0.732 5.289 4.556 0.001 0.000 0.351 31 H C -1.682 173.507 175.328 -0.231 0.000 1.163 31 H CA -0.070 56.019 56.048 0.069 0.000 1.205 31 H CB 2.056 31.828 29.762 0.016 0.000 1.605 31 H HN 0.857 nan 8.280 nan 0.000 0.525 32 D N 1.322 121.009 120.400 -1.190 0.000 2.745 32 D HA 0.210 4.851 4.640 0.001 0.000 0.221 32 D C 0.703 176.405 176.300 -0.996 0.000 1.237 32 D CA 0.355 53.623 54.000 -1.220 0.000 0.781 32 D CB 0.930 40.724 40.800 -1.678 0.000 1.575 32 D HN 0.680 nan 8.370 nan 0.000 0.482 33 E N 0.748 120.589 120.200 -0.599 0.000 2.118 33 E HA -0.208 4.142 4.350 0.001 0.000 0.195 33 E C 1.777 178.228 176.600 -0.248 0.000 0.992 33 E CA 2.144 58.352 56.400 -0.320 0.000 0.804 33 E CB -0.809 28.795 29.700 -0.160 0.000 0.741 33 E HN 0.485 nan 8.360 nan 0.000 0.458 34 S N -0.407 115.109 115.700 -0.307 0.000 2.423 34 S HA -0.035 4.435 4.470 0.001 0.000 0.231 34 S C 1.911 176.521 174.600 0.017 0.000 1.014 34 S CA 0.986 59.103 58.200 -0.140 0.000 0.965 34 S CB -0.808 62.319 63.200 -0.122 0.000 0.785 34 S HN 0.610 nan 8.310 nan 0.000 0.495 35 F N 1.979 121.835 119.950 -0.156 0.000 2.583 35 F HA 0.055 4.582 4.527 0.001 0.000 0.297 35 F C 2.383 178.134 175.800 -0.081 0.000 1.131 35 F CA 0.232 58.155 58.000 -0.129 0.000 1.467 35 F CB -0.243 38.644 39.000 -0.188 0.000 1.097 35 F HN 0.242 nan 8.300 nan 0.000 0.586 36 K N 0.319 120.769 120.400 0.083 0.000 2.097 36 K HA -0.151 4.169 4.320 0.001 0.000 0.206 36 K C 0.532 177.166 176.600 0.056 0.000 1.049 36 K CA 0.905 57.220 56.287 0.047 0.000 0.933 36 K CB -0.148 32.361 32.500 0.014 0.000 0.717 36 K HN 0.208 nan 8.250 nan 0.000 0.442 37 Q N 0.043 119.883 119.800 0.068 0.000 2.267 37 Q HA 0.123 4.463 4.340 0.001 0.000 0.255 37 Q C 0.959 177.001 176.000 0.070 0.000 0.923 37 Q CA 0.110 55.949 55.803 0.061 0.000 0.925 37 Q CB 1.574 30.347 28.738 0.058 0.000 1.195 37 Q HN 0.112 nan 8.270 nan 0.000 0.417 38 K N 1.937 122.365 120.400 0.046 0.000 2.032 38 K HA -0.223 4.098 4.320 0.001 0.000 0.209 38 K C 1.742 178.367 176.600 0.041 0.000 1.048 38 K CA 2.393 58.700 56.287 0.034 0.000 0.927 38 K CB -1.850 30.664 32.500 0.023 0.000 0.712 38 K HN 0.858 nan 8.250 nan 0.000 0.441 39 D N 1.185 121.614 120.400 0.048 0.000 2.123 39 D HA -0.217 4.424 4.640 0.001 0.000 0.196 39 D C 2.045 178.394 176.300 0.082 0.000 0.992 39 D CA 1.373 55.405 54.000 0.053 0.000 0.833 39 D CB -0.292 40.537 40.800 0.049 0.000 0.954 39 D HN 0.635 nan 8.370 nan 0.000 0.455 40 E N -0.427 119.840 120.200 0.112 0.000 2.072 40 E HA -0.047 4.304 4.350 0.001 0.000 0.191 40 E C 2.422 179.156 176.600 0.223 0.000 0.985 40 E CA 0.450 56.961 56.400 0.184 0.000 0.801 40 E CB -0.336 29.486 29.700 0.204 0.000 0.750 40 E HN 0.635 nan 8.360 nan 0.000 0.452 41 L N 1.309 122.604 121.223 0.121 0.000 2.046 41 L HA -0.205 4.136 4.340 0.001 0.000 0.208 41 L C 2.156 178.989 176.870 -0.062 0.000 1.077 41 L CA 1.561 56.315 54.840 -0.144 0.000 0.747 41 L CB -0.073 41.878 42.059 -0.180 0.000 0.896 41 L HN 0.077 nan 8.230 nan 0.000 0.432 42 E N -0.121 120.084 120.200 0.008 0.000 2.106 42 E HA -0.189 4.161 4.350 0.001 0.000 0.192 42 E C 2.181 178.812 176.600 0.051 0.000 0.984 42 E CA 0.963 57.374 56.400 0.019 0.000 0.806 42 E CB -0.218 29.491 29.700 0.015 0.000 0.750 42 E HN 0.664 nan 8.360 nan 0.000 0.458 43 A N 1.034 123.907 122.820 0.088 0.000 1.933 43 A HA -0.180 4.140 4.320 0.001 0.000 0.218 43 A C 1.943 179.601 177.584 0.124 0.000 1.175 43 A CA 0.987 53.079 52.037 0.091 0.000 0.628 43 A CB -0.641 18.427 19.000 0.114 0.000 0.814 43 A HN 0.303 nan 8.150 nan 0.000 0.444 44 F N 0.732 120.718 119.950 0.061 0.000 2.146 44 F HA 0.017 4.544 4.527 0.001 0.000 0.298 44 F C 2.506 178.357 175.800 0.086 0.000 1.096 44 F CA 1.186 59.268 58.000 0.137 0.000 1.275 44 F CB -0.259 38.840 39.000 0.164 0.000 1.008 44 F HN 0.237 nan 8.300 nan 0.000 0.480 45 A N 0.195 123.105 122.820 0.149 0.000 1.972 45 A HA -0.111 4.210 4.320 0.001 0.000 0.219 45 A C 2.043 179.605 177.584 -0.037 0.000 1.169 45 A CA 1.980 54.050 52.037 0.054 0.000 0.635 45 A CB -1.444 17.576 19.000 0.034 0.000 0.810 45 A HN 0.492 nan 8.150 nan 0.000 0.446 46 E N -0.941 119.226 120.200 -0.055 0.000 2.072 46 E HA -0.092 4.258 4.350 0.001 0.000 0.190 46 E C 2.004 178.494 176.600 -0.184 0.000 0.982 46 E CA 1.691 58.038 56.400 -0.089 0.000 0.803 46 E CB -1.407 28.256 29.700 -0.062 0.000 0.755 46 E HN 0.590 nan 8.360 nan 0.000 0.453 47 T N -0.501 113.881 114.554 -0.287 0.000 2.812 47 T HA 0.022 4.373 4.350 0.001 0.000 0.264 47 T C 0.075 174.258 174.700 -0.862 0.000 1.042 47 T CA 1.071 62.828 62.100 -0.571 0.000 1.140 47 T CB -0.260 68.200 68.868 -0.681 0.000 0.870 47 T HN 0.521 nan 8.240 nan 0.000 0.445 48 Y N 1.284 121.376 120.300 -0.347 0.000 2.747 48 Y HA 0.293 4.844 4.550 0.001 0.000 0.362 48 Y C -1.795 173.997 175.900 -0.180 0.000 1.026 48 Y CA -2.660 55.255 58.100 -0.308 0.000 1.135 48 Y CB 1.051 39.202 38.460 -0.515 0.000 1.175 48 Y HN 0.085 nan 8.280 nan 0.000 0.643 49 P HA -0.248 nan 4.420 nan 0.000 0.221 49 P C 1.075 178.385 177.300 0.017 0.000 1.145 49 P CA 1.408 64.497 63.100 -0.017 0.000 0.795 49 P CB 0.467 32.144 31.700 -0.038 0.000 0.775 50 Q N -1.004 118.815 119.800 0.032 0.000 2.378 50 Q HA 0.004 4.344 4.340 0.001 0.000 0.205 50 Q C 0.445 176.471 176.000 0.044 0.000 0.954 50 Q CA 0.564 56.388 55.803 0.033 0.000 0.901 50 Q CB -0.504 28.254 28.738 0.034 0.000 0.981 50 Q HN 0.191 nan 8.270 nan 0.000 0.483 51 L N 1.671 122.943 121.223 0.082 0.000 2.375 51 L HA 0.351 4.692 4.340 0.001 0.000 0.268 51 L C 0.056 176.993 176.870 0.111 0.000 1.058 51 L CA -0.233 54.678 54.840 0.118 0.000 0.803 51 L CB 1.512 43.715 42.059 0.241 0.000 1.212 51 L HN -0.109 nan 8.230 nan 0.000 0.451 52 K N 3.090 123.539 120.400 0.082 0.000 2.499 52 K HA 0.358 4.679 4.320 0.001 0.000 0.215 52 K C -2.515 174.121 176.600 0.060 0.000 1.041 52 K CA -1.814 54.514 56.287 0.068 0.000 1.031 52 K CB 0.921 33.426 32.500 0.008 0.000 1.479 52 K HN 0.307 nan 8.250 nan 0.000 0.518 53 P HA 0.093 nan 4.420 nan 0.000 0.268 53 P C -0.335 176.857 177.300 -0.179 0.000 1.204 53 P CA -0.105 62.807 63.100 -0.314 0.000 0.768 53 P CB 0.704 31.883 31.700 -0.869 0.000 0.842 54 M N 2.032 121.608 119.600 -0.039 0.000 2.508 54 M HA 0.171 4.652 4.480 0.001 0.000 0.327 54 M C 1.502 177.854 176.300 0.088 0.000 1.160 54 M CA -0.651 54.684 55.300 0.059 0.000 0.980 54 M CB 1.385 34.069 32.600 0.139 0.000 1.693 54 M HN 0.410 nan 8.290 nan 0.000 0.452 55 S N 0.171 115.910 115.700 0.065 0.000 2.458 55 S HA 0.060 4.530 4.470 0.001 0.000 0.223 55 S C 0.311 174.966 174.600 0.092 0.000 1.019 55 S CA 0.059 58.307 58.200 0.080 0.000 0.937 55 S CB -0.167 63.059 63.200 0.044 0.000 0.788 55 S HN 0.682 nan 8.310 nan 0.000 0.511 56 E N 1.912 122.171 120.200 0.098 0.000 2.502 56 E HA 0.100 4.451 4.350 0.001 0.000 0.261 56 E C 0.965 177.662 176.600 0.160 0.000 0.974 56 E CA 0.254 56.717 56.400 0.105 0.000 0.936 56 E CB 0.301 30.059 29.700 0.097 0.000 0.926 56 E HN 0.336 nan 8.360 nan 0.000 0.459 57 Q N 1.363 121.244 119.800 0.135 0.000 2.442 57 Q HA 0.080 4.421 4.340 0.001 0.000 0.228 57 Q C -0.133 175.963 176.000 0.161 0.000 0.902 57 Q CA 0.506 56.417 55.803 0.182 0.000 0.933 57 Q CB 0.435 29.228 28.738 0.093 0.000 1.071 57 Q HN 0.468 nan 8.270 nan 0.000 0.562 58 E N 1.346 121.598 120.200 0.086 0.000 2.349 58 E HA 0.119 4.470 4.350 0.001 0.000 0.265 58 E C -1.723 174.889 176.600 0.019 0.000 1.064 58 E CA -1.986 54.440 56.400 0.044 0.000 0.886 58 E CB 0.542 30.261 29.700 0.031 0.000 1.036 58 E HN -0.116 nan 8.360 nan 0.000 0.413 59 P HA -0.235 nan 4.420 nan 0.000 0.214 59 P C 1.030 178.323 177.300 -0.012 0.000 1.169 59 P CA 2.480 65.563 63.100 -0.028 0.000 0.908 59 P CB 0.165 31.848 31.700 -0.028 0.000 0.791 60 A N 0.294 123.111 122.820 -0.004 0.000 1.877 60 A HA -0.260 4.061 4.320 0.001 0.000 0.216 60 A C 2.215 179.803 177.584 0.007 0.000 1.186 60 A CA 2.233 54.269 52.037 -0.002 0.000 0.620 60 A CB -1.414 17.586 19.000 -0.000 0.000 0.822 60 A HN 0.423 nan 8.150 nan 0.000 0.443 61 E N -0.494 119.715 120.200 0.016 0.000 2.150 61 E HA -0.157 4.193 4.350 0.001 0.000 0.193 61 E C 1.861 178.481 176.600 0.033 0.000 0.985 61 E CA 1.233 57.647 56.400 0.023 0.000 0.814 61 E CB -0.457 29.260 29.700 0.029 0.000 0.752 61 E HN 0.420 nan 8.360 nan 0.000 0.466 62 L N 0.969 122.216 121.223 0.040 0.000 2.005 62 L HA -0.119 4.221 4.340 0.001 0.000 0.207 62 L C 2.152 179.049 176.870 0.044 0.000 1.072 62 L CA 1.454 56.328 54.840 0.057 0.000 0.744 62 L CB -0.352 41.739 42.059 0.053 0.000 0.895 62 L HN 0.097 nan 8.230 nan 0.000 0.433 63 I N 0.736 121.320 120.570 0.022 0.000 2.208 63 I HA -0.216 3.954 4.170 0.001 0.000 0.245 63 I C 2.927 179.057 176.117 0.022 0.000 1.097 63 I CA 1.715 63.026 61.300 0.018 0.000 1.363 63 I CB -1.804 36.194 38.000 -0.003 0.000 1.051 63 I HN 0.453 nan 8.210 nan 0.000 0.413 64 E N 0.713 120.922 120.200 0.015 0.000 2.072 64 E HA -0.094 4.257 4.350 0.001 0.000 0.191 64 E C 2.423 179.030 176.600 0.013 0.000 0.985 64 E CA 1.494 57.900 56.400 0.010 0.000 0.801 64 E CB -1.097 28.606 29.700 0.005 0.000 0.750 64 E HN 0.547 nan 8.360 nan 0.000 0.452 65 A N 0.342 123.176 122.820 0.023 0.000 1.902 65 A HA 0.032 4.353 4.320 0.001 0.000 0.217 65 A C 2.720 180.320 177.584 0.028 0.000 1.181 65 A CA 1.793 53.842 52.037 0.019 0.000 0.623 65 A CB -0.494 18.528 19.000 0.036 0.000 0.818 65 A HN 0.448 nan 8.150 nan 0.000 0.443 66 V N -0.363 119.597 119.914 0.077 0.000 2.358 66 V HA -0.204 3.917 4.120 0.001 0.000 0.246 66 V C 2.717 178.880 176.094 0.116 0.000 1.047 66 V CA 2.399 64.793 62.300 0.157 0.000 1.035 66 V CB -1.272 30.652 31.823 0.168 0.000 0.658 66 V HN 0.590 nan 8.190 nan 0.000 0.452 67 T N -0.080 114.511 114.554 0.062 0.000 2.746 67 T HA -0.179 4.172 4.350 0.001 0.000 0.267 67 T C 2.131 176.832 174.700 0.002 0.000 1.039 67 T CA 1.931 64.055 62.100 0.040 0.000 1.142 67 T CB -0.240 68.640 68.868 0.020 0.000 0.866 67 T HN 0.510 nan 8.240 nan 0.000 0.444 68 S N 1.212 116.897 115.700 -0.025 0.000 2.368 68 S HA 0.061 4.532 4.470 0.001 0.000 0.224 68 S C 2.561 177.084 174.600 -0.128 0.000 1.029 68 S CA 0.854 59.019 58.200 -0.058 0.000 0.988 68 S CB -0.449 62.721 63.200 -0.050 0.000 0.838 68 S HN 0.582 nan 8.310 nan 0.000 0.462 69 A N 0.475 123.165 122.820 -0.217 0.000 1.872 69 A HA 0.023 4.343 4.320 0.001 0.000 0.214 69 A C 1.465 178.617 177.584 -0.720 0.000 1.187 69 A CA 1.142 52.866 52.037 -0.522 0.000 0.614 69 A CB -0.570 17.992 19.000 -0.731 0.000 0.826 69 A HN 0.575 nan 8.150 nan 0.000 0.442 70 Y N -1.577 118.733 120.300 0.017 0.000 2.481 70 Y HA 0.419 4.969 4.550 0.001 0.000 0.247 70 Y C 1.801 177.712 175.900 0.018 0.000 1.151 70 Y CA 0.005 58.117 58.100 0.020 0.000 1.238 70 Y CB 0.439 38.914 38.460 0.026 0.000 1.179 70 Y HN 0.466 nan 8.280 nan 0.000 0.524 71 G N 0.429 109.271 108.800 0.069 0.000 2.490 71 G HA2 -0.197 3.764 3.960 0.001 0.000 0.214 71 G HA3 -0.197 3.764 3.960 0.001 0.000 0.214 71 G C 0.134 175.066 174.900 0.053 0.000 1.151 71 G CA 0.185 45.318 45.100 0.054 0.000 0.684 71 G HN 0.411 nan 8.290 nan 0.000 0.518 72 Q N -1.301 118.546 119.800 0.078 0.000 2.756 72 Q HA 0.598 4.939 4.340 0.001 0.000 0.295 72 Q C -1.677 174.363 176.000 0.066 0.000 0.903 72 Q CA -0.869 54.967 55.803 0.056 0.000 0.768 72 Q CB 1.744 30.506 28.738 0.040 0.000 1.472 72 Q HN 0.629 nan 8.270 nan 0.000 0.416 73 V N 2.341 122.280 119.914 0.042 0.000 2.311 73 V HA 0.168 4.288 4.120 0.001 0.000 0.275 73 V C -0.164 175.943 176.094 0.021 0.000 1.022 73 V CA -0.238 62.083 62.300 0.035 0.000 0.830 73 V CB 1.016 32.854 31.823 0.025 0.000 1.012 73 V HN 0.810 nan 8.190 nan 0.000 0.452 74 D N 2.802 123.215 120.400 0.022 0.000 2.216 74 D HA 0.065 4.706 4.640 0.001 0.000 0.208 74 D C 0.372 176.691 176.300 0.030 0.000 0.960 74 D CA 1.138 55.154 54.000 0.026 0.000 0.861 74 D CB 1.155 41.977 40.800 0.036 0.000 0.985 74 D HN 0.380 nan 8.370 nan 0.000 0.493 75 V N 1.759 121.671 119.914 -0.004 0.000 2.588 75 V HA 0.329 4.450 4.120 0.001 0.000 0.304 75 V C -0.745 175.351 176.094 0.003 0.000 1.042 75 V CA -0.936 61.364 62.300 0.000 0.000 0.877 75 V CB 2.623 34.388 31.823 -0.097 0.000 0.996 75 V HN -0.048 nan 8.190 nan 0.000 0.425 76 L N 6.025 127.269 121.223 0.035 0.000 2.319 76 L HA 0.718 5.058 4.340 0.001 0.000 0.281 76 L C -0.721 176.193 176.870 0.073 0.000 1.005 76 L CA -0.030 54.836 54.840 0.044 0.000 0.828 76 L CB 1.764 43.856 42.059 0.055 0.000 1.227 76 L HN 0.441 nan 8.230 nan 0.000 0.415 77 V N 4.262 124.205 119.914 0.049 0.000 2.275 77 V HA 0.324 4.445 4.120 0.001 0.000 0.272 77 V C 0.425 176.551 176.094 0.053 0.000 1.028 77 V CA -0.342 61.995 62.300 0.061 0.000 0.810 77 V CB 0.966 32.799 31.823 0.017 0.000 1.043 77 V HN 0.842 nan 8.190 nan 0.000 0.453 78 S N 4.346 120.105 115.700 0.098 0.000 2.485 78 S HA 0.164 4.634 4.470 0.001 0.000 0.312 78 S C 0.386 174.998 174.600 0.019 0.000 1.102 78 S CA -0.465 57.737 58.200 0.004 0.000 1.066 78 S CB -0.519 62.617 63.200 -0.107 0.000 1.102 78 S HN 0.792 nan 8.310 nan 0.000 0.519 79 N N 4.753 123.466 118.700 0.022 0.000 2.868 79 N HA 0.119 4.859 4.740 0.001 0.000 0.252 79 N C -0.953 174.640 175.510 0.138 0.000 1.130 79 N CA -0.381 52.713 53.050 0.073 0.000 1.026 79 N CB 0.281 38.793 38.487 0.041 0.000 1.335 79 N HN 0.456 nan 8.380 nan 0.000 0.516 80 D N 2.672 123.172 120.400 0.166 0.000 2.302 80 D HA 0.212 4.852 4.640 0.001 0.000 0.248 80 D C 0.430 176.901 176.300 0.285 0.000 1.094 80 D CA -0.033 54.054 54.000 0.147 0.000 0.897 80 D CB 1.316 42.133 40.800 0.030 0.000 1.200 80 D HN 0.448 nan 8.370 nan 0.000 0.429 81 I N -1.051 119.620 120.570 0.168 0.000 3.074 81 I HA 0.733 4.904 4.170 0.001 0.000 0.310 81 I C -1.201 175.101 176.117 0.309 0.000 1.153 81 I CA -1.619 59.791 61.300 0.182 0.000 0.993 81 I CB 1.371 39.191 38.000 -0.300 0.000 1.237 81 I HN 0.363 nan 8.210 nan 0.000 0.443 82 F N 1.587 121.727 119.950 0.316 0.000 2.678 82 F HA 0.737 5.265 4.527 0.000 0.000 0.308 82 F C -1.299 174.763 175.800 0.437 0.000 1.118 82 F CA -0.597 57.585 58.000 0.302 0.000 0.959 82 F CB 2.052 41.221 39.000 0.281 0.000 1.305 82 F HN 0.813 nan 8.300 nan 0.000 0.443 83 A N 5.783 128.275 122.820 -0.546 0.000 2.801 83 A HA 0.559 4.880 4.320 0.001 0.000 0.344 83 A C -2.753 174.459 177.584 -0.620 0.000 1.322 83 A CA -1.339 50.466 52.037 -0.386 0.000 0.913 83 A CB -0.658 18.168 19.000 -0.291 0.000 1.140 83 A HN 0.398 nan 8.150 nan 0.000 0.487 84 P HA 0.423 nan 4.420 nan 0.000 0.278 84 P C -0.591 176.677 177.300 -0.053 0.000 1.258 84 P CA -0.205 62.878 63.100 -0.029 0.000 0.811 84 P CB 1.360 33.176 31.700 0.193 0.000 1.063 85 E N 0.088 120.340 120.200 0.086 0.000 2.207 85 E HA 0.387 4.738 4.350 0.001 0.000 0.270 85 E C -0.907 175.750 176.600 0.096 0.000 0.927 85 E CA -0.683 55.773 56.400 0.092 0.000 0.799 85 E CB 1.093 30.867 29.700 0.123 0.000 1.172 85 E HN 0.318 nan 8.360 nan 0.000 0.404 86 F N 2.421 122.393 119.950 0.035 0.000 2.445 86 F HA 0.185 4.712 4.527 0.000 0.000 0.359 86 F C 0.586 176.307 175.800 -0.132 0.000 1.101 86 F CA 0.278 58.286 58.000 0.013 0.000 1.177 86 F CB 0.719 39.703 39.000 -0.028 0.000 1.110 86 F HN 0.081 nan 8.300 nan 0.000 0.522 87 Q N 4.364 124.050 119.800 -0.189 0.000 2.391 87 Q HA 0.352 4.692 4.340 0.001 0.000 0.279 87 Q C -2.738 172.992 176.000 -0.451 0.000 1.028 87 Q CA -2.138 53.368 55.803 -0.495 0.000 0.836 87 Q CB 2.575 30.680 28.738 -1.055 0.000 1.414 87 Q HN 0.240 nan 8.270 nan 0.000 0.397 88 P HA 0.171 nan 4.420 nan 0.000 0.272 88 P C 0.859 178.093 177.300 -0.110 0.000 1.223 88 P CA -0.050 62.990 63.100 -0.099 0.000 0.784 88 P CB 0.681 32.345 31.700 -0.060 0.000 0.923 89 I N 2.366 122.961 120.570 0.042 0.000 2.185 89 I HA -0.305 3.866 4.170 0.001 0.000 0.246 89 I C 1.402 177.588 176.117 0.114 0.000 1.088 89 I CA 1.999 63.388 61.300 0.148 0.000 1.347 89 I CB -0.090 37.969 38.000 0.098 0.000 1.041 89 I HN 0.398 nan 8.210 nan 0.000 0.415 90 D N 0.113 120.539 120.400 0.044 0.000 2.347 90 D HA -0.163 4.478 4.640 0.001 0.000 0.215 90 D C 1.477 177.792 176.300 0.026 0.000 0.976 90 D CA 0.646 54.669 54.000 0.039 0.000 0.884 90 D CB -0.322 40.491 40.800 0.022 0.000 0.915 90 D HN 0.438 nan 8.370 nan 0.000 0.526 91 K N -0.348 120.038 120.400 -0.025 0.000 2.379 91 K HA 0.053 4.374 4.320 0.001 0.000 0.194 91 K C 0.396 176.989 176.600 -0.012 0.000 1.031 91 K CA -0.192 56.067 56.287 -0.047 0.000 1.037 91 K CB 0.342 32.778 32.500 -0.107 0.000 0.824 91 K HN 0.267 nan 8.250 nan 0.000 0.516 92 Y N 1.022 121.342 120.300 0.034 0.000 2.299 92 Y HA 0.181 4.732 4.550 0.001 0.000 0.335 92 Y C 0.785 176.711 175.900 0.044 0.000 1.287 92 Y CA -0.955 57.171 58.100 0.044 0.000 1.424 92 Y CB 0.740 39.222 38.460 0.037 0.000 1.326 92 Y HN -0.046 nan 8.280 nan 0.000 0.567 93 A N 1.057 124.036 122.820 0.265 0.000 2.312 93 A HA 0.422 4.743 4.320 0.001 0.000 0.328 93 A C 0.600 178.265 177.584 0.136 0.000 1.158 93 A CA -0.686 51.444 52.037 0.155 0.000 0.821 93 A CB 0.853 19.930 19.000 0.128 0.000 1.170 93 A HN 0.705 nan 8.150 nan 0.000 0.490 94 V N 1.820 121.794 119.914 0.100 0.000 2.469 94 V HA -0.222 3.899 4.120 0.001 0.000 0.251 94 V C 3.023 179.173 176.094 0.092 0.000 1.064 94 V CA 2.933 65.289 62.300 0.093 0.000 1.066 94 V CB -1.369 30.498 31.823 0.073 0.000 0.667 94 V HN 1.080 nan 8.190 nan 0.000 0.461 95 E N -0.247 120.001 120.200 0.080 0.000 2.204 95 E HA -0.316 4.035 4.350 0.001 0.000 0.195 95 E C 1.772 178.424 176.600 0.088 0.000 0.990 95 E CA 1.550 57.991 56.400 0.068 0.000 0.821 95 E CB -0.595 29.145 29.700 0.067 0.000 0.750 95 E HN 0.713 nan 8.360 nan 0.000 0.477 96 D N -1.166 119.304 120.400 0.117 0.000 2.178 96 D HA -0.097 4.543 4.640 0.001 0.000 0.201 96 D C 1.659 178.008 176.300 0.081 0.000 0.980 96 D CA 1.192 55.278 54.000 0.143 0.000 0.842 96 D CB -0.255 40.645 40.800 0.166 0.000 0.948 96 D HN 0.556 nan 8.370 nan 0.000 0.472 97 Y N 1.747 121.958 120.300 -0.148 0.000 2.286 97 Y HA 0.032 4.583 4.550 0.002 0.000 0.293 97 Y C 2.166 177.953 175.900 -0.189 0.000 1.124 97 Y CA 0.922 58.893 58.100 -0.214 0.000 1.178 97 Y CB -0.064 38.283 38.460 -0.187 0.000 1.010 97 Y HN -0.185 nan 8.280 nan 0.000 0.536 98 R N -0.659 119.778 120.500 -0.105 0.000 2.091 98 R HA -0.147 4.193 4.340 0.001 0.000 0.238 98 R C 2.485 178.663 176.300 -0.203 0.000 1.136 98 R CA 1.297 57.282 56.100 -0.190 0.000 0.959 98 R CB -0.968 29.282 30.300 -0.084 0.000 0.856 98 R HN 0.456 nan 8.270 nan 0.000 0.437 99 G N 0.626 109.360 108.800 -0.109 0.000 2.408 99 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 99 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 99 G C 1.540 176.153 174.900 -0.478 0.000 1.150 99 G CA 0.755 45.815 45.100 -0.066 0.000 0.776 99 G HN 0.409 nan 8.290 nan 0.000 0.542 100 A N 0.157 122.482 122.820 -0.826 0.000 1.898 100 A HA 0.119 4.440 4.320 0.001 0.000 0.216 100 A C 2.578 179.716 177.584 -0.743 0.000 1.181 100 A CA 1.740 52.947 52.037 -1.383 0.000 0.620 100 A CB -0.553 17.971 19.000 -0.793 0.000 0.819 100 A HN 0.242 nan 8.150 nan 0.000 0.442 101 V N 0.028 119.595 119.914 -0.578 0.000 2.427 101 V HA -0.207 3.914 4.120 0.001 0.000 0.248 101 V C 2.546 178.439 176.094 -0.336 0.000 1.051 101 V CA 2.283 64.299 62.300 -0.472 0.000 1.048 101 V CB -0.694 30.790 31.823 -0.566 0.000 0.666 101 V HN 0.697 nan 8.190 nan 0.000 0.456 102 E N 0.969 120.995 120.200 -0.291 0.000 2.110 102 E HA -0.177 4.174 4.350 0.001 0.000 0.193 102 E C 2.082 178.593 176.600 -0.147 0.000 0.988 102 E CA 1.722 58.012 56.400 -0.184 0.000 0.804 102 E CB -0.377 29.248 29.700 -0.124 0.000 0.745 102 E HN 0.533 nan 8.360 nan 0.000 0.458 103 A N -0.327 122.391 122.820 -0.170 0.000 1.935 103 A HA 0.065 4.385 4.320 0.001 0.000 0.214 103 A C 2.050 179.576 177.584 -0.096 0.000 1.178 103 A CA 0.924 52.918 52.037 -0.072 0.000 0.640 103 A CB -0.181 18.870 19.000 0.085 0.000 0.825 103 A HN 0.305 nan 8.150 nan 0.000 0.447 104 L N -1.912 119.200 121.223 -0.185 0.000 2.556 104 L HA 0.113 4.453 4.340 0.001 0.000 0.226 104 L C 2.332 179.093 176.870 -0.181 0.000 1.089 104 L CA 0.430 55.170 54.840 -0.168 0.000 0.864 104 L CB -0.004 41.920 42.059 -0.225 0.000 1.067 104 L HN 0.392 nan 8.230 nan 0.000 0.477 105 Q N -0.680 119.006 119.800 -0.190 0.000 2.619 105 Q HA 0.126 4.466 4.340 0.001 0.000 0.230 105 Q C 2.143 178.070 176.000 -0.121 0.000 0.871 105 Q CA 0.055 55.764 55.803 -0.157 0.000 0.934 105 Q CB 0.642 29.275 28.738 -0.175 0.000 1.183 105 Q HN 0.200 nan 8.270 nan 0.000 0.631 106 I N 1.341 121.825 120.570 -0.144 0.000 2.226 106 I HA -0.209 3.961 4.170 0.001 0.000 0.245 106 I C 2.389 178.490 176.117 -0.026 0.000 1.100 106 I CA 1.316 62.555 61.300 -0.101 0.000 1.374 106 I CB -0.880 37.043 38.000 -0.127 0.000 1.057 106 I HN 0.160 nan 8.210 nan 0.000 0.413 107 R N 2.352 122.807 120.500 -0.076 0.000 2.082 107 R HA -0.110 4.231 4.340 0.001 0.000 0.234 107 R C -0.521 175.710 176.300 -0.115 0.000 1.136 107 R CA 1.954 58.006 56.100 -0.081 0.000 0.935 107 R CB -1.989 28.252 30.300 -0.098 0.000 0.842 107 R HN 0.215 nan 8.270 nan 0.000 0.430 108 P HA -0.177 nan 4.420 nan 0.000 0.215 108 P C 1.441 178.641 177.300 -0.166 0.000 1.153 108 P CA 1.213 64.064 63.100 -0.414 0.000 0.853 108 P CB -0.345 30.746 31.700 -1.015 0.000 0.788 109 F N 1.526 121.369 119.950 -0.179 0.000 2.126 109 F HA -0.162 4.366 4.527 0.001 0.000 0.299 109 F C 2.346 178.121 175.800 -0.042 0.000 1.096 109 F CA 1.873 59.844 58.000 -0.048 0.000 1.255 109 F CB -0.889 38.082 39.000 -0.049 0.000 0.997 109 F HN -0.076 nan 8.300 nan 0.000 0.479 110 A N 0.381 123.310 122.820 0.181 0.000 1.930 110 A HA -0.099 4.222 4.320 0.001 0.000 0.217 110 A C 2.281 179.842 177.584 -0.038 0.000 1.175 110 A CA 1.643 53.730 52.037 0.083 0.000 0.627 110 A CB -1.087 17.957 19.000 0.074 0.000 0.815 110 A HN 0.499 nan 8.150 nan 0.000 0.443 111 L N -0.638 120.550 121.223 -0.058 0.000 2.056 111 L HA -0.142 4.198 4.340 0.001 0.000 0.207 111 L C 2.509 179.340 176.870 -0.066 0.000 1.078 111 L CA 0.999 55.800 54.840 -0.065 0.000 0.749 111 L CB -0.450 41.563 42.059 -0.075 0.000 0.901 111 L HN 0.247 nan 8.230 nan 0.000 0.433 112 V N 0.038 119.906 119.914 -0.076 0.000 2.358 112 V HA -0.286 3.835 4.120 0.001 0.000 0.246 112 V C 2.306 178.287 176.094 -0.189 0.000 1.047 112 V CA 1.971 64.214 62.300 -0.095 0.000 1.035 112 V CB -0.825 30.962 31.823 -0.060 0.000 0.658 112 V HN 0.592 nan 8.190 nan 0.000 0.452 113 N N 0.800 119.324 118.700 -0.293 0.000 2.137 113 N HA -0.213 4.528 4.740 0.001 0.000 0.190 113 N C 1.709 177.130 175.510 -0.147 0.000 1.017 113 N CA 1.813 54.692 53.050 -0.286 0.000 0.859 113 N CB 0.033 38.343 38.487 -0.295 0.000 1.002 113 N HN 0.488 nan 8.380 nan 0.000 0.428 114 A N 0.119 122.876 122.820 -0.104 0.000 2.021 114 A HA 0.073 4.394 4.320 0.001 0.000 0.216 114 A C 2.077 179.623 177.584 -0.064 0.000 1.163 114 A CA 0.593 52.590 52.037 -0.067 0.000 0.676 114 A CB -0.134 18.840 19.000 -0.044 0.000 0.818 114 A HN 0.234 nan 8.150 nan 0.000 0.453 115 V N -1.109 118.763 119.914 -0.070 0.000 3.565 115 V HA 0.206 4.327 4.120 0.001 0.000 0.260 115 V C 2.469 178.513 176.094 -0.083 0.000 1.231 115 V CA 1.249 63.513 62.300 -0.060 0.000 1.100 115 V CB -0.047 31.752 31.823 -0.040 0.000 0.807 115 V HN 0.530 nan 8.190 nan 0.000 0.454 116 A N -0.191 122.561 122.820 -0.113 0.000 1.903 116 A HA -0.280 4.040 4.320 0.001 0.000 0.219 116 A C 2.493 179.977 177.584 -0.165 0.000 1.191 116 A CA 2.639 54.588 52.037 -0.147 0.000 0.638 116 A CB -1.152 17.741 19.000 -0.177 0.000 0.823 116 A HN 0.571 nan 8.150 nan 0.000 0.451 117 S N -0.169 115.443 115.700 -0.147 0.000 2.370 117 S HA -0.286 4.185 4.470 0.001 0.000 0.226 117 S C 2.271 176.799 174.600 -0.120 0.000 1.033 117 S CA 1.967 60.079 58.200 -0.146 0.000 1.011 117 S CB -0.484 62.651 63.200 -0.107 0.000 0.852 117 S HN 0.830 nan 8.310 nan 0.000 0.457 118 Q N -0.263 119.486 119.800 -0.085 0.000 2.167 118 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 118 Q C 2.179 178.142 176.000 -0.061 0.000 0.970 118 Q CA 1.444 57.212 55.803 -0.060 0.000 0.855 118 Q CB -0.395 28.320 28.738 -0.037 0.000 0.911 118 Q HN 0.520 nan 8.270 nan 0.000 0.438 119 M N 0.653 120.207 119.600 -0.078 0.000 2.156 119 M HA -0.061 4.419 4.480 0.001 0.000 0.264 119 M C 2.016 178.267 176.300 -0.082 0.000 1.067 119 M CA 1.536 56.794 55.300 -0.071 0.000 1.131 119 M CB -0.041 32.510 32.600 -0.083 0.000 1.368 119 M HN 0.139 nan 8.290 nan 0.000 0.416 120 K N 0.846 121.148 120.400 -0.164 0.000 2.097 120 K HA -0.134 4.187 4.320 0.001 0.000 0.206 120 K C 2.490 179.035 176.600 -0.091 0.000 1.049 120 K CA 1.776 57.908 56.287 -0.258 0.000 0.933 120 K CB -0.348 31.752 32.500 -0.666 0.000 0.717 120 K HN 0.311 nan 8.250 nan 0.000 0.442 121 K N 1.981 122.331 120.400 -0.083 0.000 2.032 121 K HA -0.193 4.128 4.320 0.001 0.000 0.209 121 K C 1.877 178.485 176.600 0.014 0.000 1.048 121 K CA 1.991 58.264 56.287 -0.024 0.000 0.927 121 K CB -0.845 31.635 32.500 -0.033 0.000 0.712 121 K HN 0.523 nan 8.250 nan 0.000 0.441 122 R N -0.260 120.244 120.500 0.006 0.000 2.317 122 R HA 0.203 4.544 4.340 0.001 0.000 0.208 122 R C -0.031 176.286 176.300 0.028 0.000 0.914 122 R CA 0.019 56.128 56.100 0.016 0.000 1.060 122 R CB -0.241 30.063 30.300 0.008 0.000 1.015 122 R HN 0.320 nan 8.270 nan 0.000 0.498 123 K N 1.584 122.015 120.400 0.052 0.000 3.278 123 K HA -0.190 4.131 4.320 0.001 0.000 0.270 123 K C -1.022 175.588 176.600 0.016 0.000 0.955 123 K CA 1.090 57.419 56.287 0.070 0.000 0.723 123 K CB -1.560 30.980 32.500 0.068 0.000 1.382 123 K HN 0.695 nan 8.250 nan 0.000 0.461 124 S N -1.578 114.116 115.700 -0.010 0.000 2.542 124 S HA 0.806 5.276 4.470 0.001 0.000 0.276 124 S C -0.339 174.220 174.600 -0.070 0.000 1.148 124 S CA -0.183 57.991 58.200 -0.044 0.000 0.886 124 S CB 2.678 65.873 63.200 -0.008 0.000 1.109 124 S HN 0.850 nan 8.310 nan 0.000 0.458 125 G N 1.353 110.063 108.800 -0.150 0.000 2.350 125 G HA2 0.463 4.423 3.960 0.001 0.000 0.305 125 G HA3 0.463 4.423 3.960 0.001 0.000 0.305 125 G C -2.262 172.440 174.900 -0.330 0.000 1.479 125 G CA -0.919 44.104 45.100 -0.127 0.000 0.949 125 G HN 1.017 nan 8.290 nan 0.000 0.651 126 H N -0.888 118.167 119.070 -0.025 0.000 2.667 126 H HA 0.682 5.239 4.556 0.001 0.000 0.353 126 H C -0.281 175.037 175.328 -0.016 0.000 1.072 126 H CA -0.470 55.572 56.048 -0.009 0.000 1.214 126 H CB 1.944 31.738 29.762 0.053 0.000 1.600 126 H HN 0.509 nan 8.280 nan 0.000 0.527 127 I N 4.517 125.108 120.570 0.035 0.000 2.406 127 I HA 0.371 4.542 4.170 0.001 0.000 0.290 127 I C -0.697 175.439 176.117 0.032 0.000 0.999 127 I CA -0.395 60.907 61.300 0.003 0.000 1.124 127 I CB 1.414 39.345 38.000 -0.115 0.000 1.289 127 I HN 0.397 nan 8.210 nan 0.000 0.441 128 I N 6.261 126.915 120.570 0.140 0.000 2.447 128 I HA 0.391 4.561 4.170 0.001 0.000 0.287 128 I C -0.776 175.537 176.117 0.328 0.000 1.023 128 I CA -0.316 61.101 61.300 0.196 0.000 1.083 128 I CB 1.561 39.666 38.000 0.175 0.000 1.245 128 I HN 0.369 nan 8.210 nan 0.000 0.434 129 F N 5.808 125.804 119.950 0.077 0.000 2.420 129 F HA 0.475 5.003 4.527 0.001 0.000 0.342 129 F C 0.202 176.028 175.800 0.043 0.000 1.113 129 F CA -1.165 56.865 58.000 0.049 0.000 1.059 129 F CB 1.795 40.823 39.000 0.047 0.000 1.128 129 F HN 0.148 nan 8.300 nan 0.000 0.475 130 I N 3.657 124.349 120.570 0.203 0.000 2.291 130 I HA 0.176 4.347 4.170 0.001 0.000 0.290 130 I C 0.454 176.703 176.117 0.220 0.000 1.050 130 I CA 0.148 61.498 61.300 0.084 0.000 1.245 130 I CB 0.428 38.359 38.000 -0.115 0.000 1.405 130 I HN 0.666 nan 8.210 nan 0.000 0.478 131 T N 3.746 118.441 114.554 0.234 0.000 2.281 131 T HA 0.353 4.704 4.350 0.001 0.000 0.180 131 T C 0.267 175.181 174.700 0.357 0.000 0.683 131 T CA -0.207 62.051 62.100 0.264 0.000 1.735 131 T CB 0.926 69.902 68.868 0.181 0.000 3.036 131 T HN 0.562 nan 8.240 nan 0.000 0.399 132 S N -1.533 114.328 115.700 0.268 0.000 2.567 132 S HA 0.586 5.056 4.470 0.001 0.000 0.270 132 S C -0.332 174.494 174.600 0.376 0.000 1.152 132 S CA -0.028 58.358 58.200 0.310 0.000 0.835 132 S CB 1.115 64.443 63.200 0.213 0.000 1.115 132 S HN 0.636 nan 8.310 nan 0.000 0.459 133 A N 1.503 124.562 122.820 0.398 0.000 2.267 133 A HA 0.190 4.511 4.320 0.001 0.000 0.213 133 A C 1.907 179.711 177.584 0.367 0.000 1.192 133 A CA 1.264 53.656 52.037 0.591 0.000 0.851 133 A CB -1.095 18.185 19.000 0.467 0.000 0.881 133 A HN 1.318 nan 8.150 nan 0.000 0.494 134 T N -1.084 113.587 114.554 0.194 0.000 2.737 134 T HA -0.127 4.224 4.350 0.001 0.000 0.269 134 T C -0.328 174.441 174.700 0.115 0.000 1.040 134 T CA 1.733 63.864 62.100 0.051 0.000 1.142 134 T CB -1.633 67.257 68.868 0.036 0.000 0.861 134 T HN 0.333 nan 8.240 nan 0.000 0.456 135 P HA 0.007 nan 4.420 nan 0.000 0.219 135 P C 1.148 178.506 177.300 0.096 0.000 1.146 135 P CA 0.588 63.785 63.100 0.161 0.000 0.808 135 P CB -0.300 31.547 31.700 0.244 0.000 0.779 136 F N -0.042 119.829 119.950 -0.132 0.000 2.407 136 F HA 0.222 4.750 4.527 0.001 0.000 0.299 136 F C 1.034 176.676 175.800 -0.264 0.000 1.097 136 F CA 1.098 58.862 58.000 -0.394 0.000 1.422 136 F CB -0.019 38.381 39.000 -0.999 0.000 1.067 136 F HN -0.163 nan 8.300 nan 0.000 0.539 137 G N 1.515 110.375 108.800 0.100 0.000 3.846 137 G HA2 0.312 4.273 3.960 0.001 0.000 0.281 137 G HA3 0.312 4.273 3.960 0.001 0.000 0.281 137 G C -2.973 171.899 174.900 -0.047 0.000 1.384 137 G CA -0.802 44.295 45.100 -0.006 0.000 0.641 137 G HN -0.088 nan 8.290 nan 0.000 0.458 138 P HA 0.087 nan 4.420 nan 0.000 0.266 138 P C 0.020 177.377 177.300 0.093 0.000 1.195 138 P CA -0.052 63.052 63.100 0.007 0.000 0.768 138 P CB 0.782 32.521 31.700 0.066 0.000 0.838 139 W N 2.315 123.776 121.300 0.269 0.000 2.415 139 W HA 0.335 4.995 4.660 0.000 0.000 0.355 139 W C 0.587 177.253 176.519 0.245 0.000 1.161 139 W CA -0.459 57.054 57.345 0.280 0.000 1.315 139 W CB 0.437 30.127 29.460 0.383 0.000 1.261 139 W HN 0.228 nan 8.180 nan 0.000 0.636 140 K N 0.747 121.426 120.400 0.465 0.000 2.202 140 K HA 0.083 4.404 4.320 0.001 0.000 0.264 140 K C 0.157 176.985 176.600 0.380 0.000 1.010 140 K CA -0.058 56.418 56.287 0.315 0.000 0.940 140 K CB 0.476 33.100 32.500 0.208 0.000 0.983 140 K HN 0.452 nan 8.250 nan 0.000 0.475 141 E N 0.375 120.754 120.200 0.297 0.000 2.694 141 E HA -0.211 4.139 4.350 0.001 0.000 0.272 141 E C -0.488 176.330 176.600 0.364 0.000 1.040 141 E CA 0.200 56.783 56.400 0.304 0.000 0.809 141 E CB -0.803 29.056 29.700 0.265 0.000 1.389 141 E HN 0.274 nan 8.360 nan 0.000 0.413 142 L N -0.601 120.810 121.223 0.313 0.000 3.320 142 L HA 0.204 4.544 4.340 0.001 0.000 0.331 142 L C 1.436 178.432 176.870 0.209 0.000 1.306 142 L CA 0.749 55.682 54.840 0.155 0.000 0.892 142 L CB 0.495 42.567 42.059 0.021 0.000 1.337 142 L HN 0.169 nan 8.230 nan 0.000 0.604 143 S N -2.330 113.503 115.700 0.221 0.000 2.383 143 S HA -0.219 4.251 4.470 0.001 0.000 0.229 143 S C 1.848 176.416 174.600 -0.054 0.000 1.030 143 S CA 1.764 60.012 58.200 0.081 0.000 1.002 143 S CB -0.886 62.344 63.200 0.051 0.000 0.829 143 S HN 0.650 nan 8.310 nan 0.000 0.467 144 T N -0.831 113.633 114.554 -0.151 0.000 2.668 144 T HA -0.163 4.188 4.350 0.001 0.000 0.262 144 T C 1.705 176.470 174.700 0.109 0.000 1.045 144 T CA 1.233 63.248 62.100 -0.142 0.000 1.152 144 T CB -1.164 67.509 68.868 -0.324 0.000 0.864 144 T HN 0.471 nan 8.240 nan 0.000 0.419 145 Y N 2.407 122.709 120.300 0.003 0.000 2.114 145 Y HA -0.121 4.429 4.550 0.001 0.000 0.284 145 Y C 2.732 178.646 175.900 0.023 0.000 1.143 145 Y CA 2.154 60.266 58.100 0.021 0.000 1.135 145 Y CB -0.841 37.643 38.460 0.039 0.000 0.980 145 Y HN 0.238 nan 8.280 nan 0.000 0.499 146 T N -0.204 114.451 114.554 0.168 0.000 2.708 146 T HA -0.230 4.121 4.350 0.001 0.000 0.266 146 T C 2.128 176.837 174.700 0.016 0.000 1.037 146 T CA 2.029 64.181 62.100 0.087 0.000 1.146 146 T CB -0.727 68.234 68.868 0.154 0.000 0.865 146 T HN 0.603 nan 8.240 nan 0.000 0.435 147 S N 2.143 117.872 115.700 0.049 0.000 2.368 147 S HA 0.011 4.482 4.470 0.001 0.000 0.224 147 S C 2.455 177.080 174.600 0.041 0.000 1.029 147 S CA 0.941 59.182 58.200 0.068 0.000 0.988 147 S CB -0.737 62.527 63.200 0.106 0.000 0.838 147 S HN 0.508 nan 8.310 nan 0.000 0.462 148 A N 2.904 125.729 122.820 0.008 0.000 1.883 148 A HA -0.082 4.238 4.320 0.001 0.000 0.217 148 A C 2.381 179.877 177.584 -0.148 0.000 1.186 148 A CA 1.379 53.344 52.037 -0.120 0.000 0.624 148 A CB -0.631 18.229 19.000 -0.234 0.000 0.822 148 A HN 0.400 nan 8.150 nan 0.000 0.444 149 R N -0.345 120.024 120.500 -0.219 0.000 2.105 149 R HA -0.107 4.234 4.340 0.001 0.000 0.239 149 R C 2.365 178.657 176.300 -0.014 0.000 1.135 149 R CA 1.400 57.398 56.100 -0.169 0.000 0.967 149 R CB -1.186 28.958 30.300 -0.261 0.000 0.861 149 R HN 0.561 nan 8.270 nan 0.000 0.442 150 A N 0.433 123.263 122.820 0.017 0.000 1.902 150 A HA -0.055 4.265 4.320 0.001 0.000 0.217 150 A C 2.431 180.052 177.584 0.062 0.000 1.181 150 A CA 1.741 53.825 52.037 0.077 0.000 0.623 150 A CB -0.999 18.048 19.000 0.079 0.000 0.818 150 A HN 0.411 nan 8.150 nan 0.000 0.443 151 G N -0.467 108.348 108.800 0.024 0.000 2.442 151 G HA2 -0.024 3.937 3.960 0.001 0.000 0.219 151 G HA3 -0.024 3.937 3.960 0.001 0.000 0.219 151 G C 1.696 176.628 174.900 0.053 0.000 1.141 151 G CA 1.480 46.591 45.100 0.019 0.000 0.763 151 G HN 0.788 nan 8.290 nan 0.000 0.554 152 A N -0.070 122.781 122.820 0.051 0.000 1.898 152 A HA -0.028 4.292 4.320 0.001 0.000 0.216 152 A C 2.595 180.319 177.584 0.233 0.000 1.181 152 A CA 1.691 53.804 52.037 0.127 0.000 0.620 152 A CB -0.969 18.063 19.000 0.052 0.000 0.819 152 A HN 0.410 nan 8.150 nan 0.000 0.442 153 C N -1.066 118.326 119.300 0.153 0.000 2.413 153 C HA -0.102 4.358 4.460 0.001 0.000 0.277 153 C C 3.044 178.087 174.990 0.088 0.000 1.228 153 C CA 1.655 60.744 59.018 0.119 0.000 1.731 153 C CB -1.509 26.291 27.740 0.100 0.000 2.042 153 C HN 0.633 nan 8.230 nan 0.000 0.468 154 T N 1.042 115.649 114.554 0.089 0.000 2.788 154 T HA -0.137 4.214 4.350 0.001 0.000 0.268 154 T C 1.771 176.511 174.700 0.066 0.000 1.044 154 T CA 0.938 63.076 62.100 0.063 0.000 1.139 154 T CB -0.323 68.580 68.868 0.059 0.000 0.867 154 T HN 0.469 nan 8.240 nan 0.000 0.454 155 L N 0.636 121.934 121.223 0.125 0.000 2.012 155 L HA -0.152 4.189 4.340 0.001 0.000 0.210 155 L C 2.806 179.729 176.870 0.089 0.000 1.073 155 L CA 1.763 56.709 54.840 0.176 0.000 0.748 155 L CB -0.721 41.534 42.059 0.326 0.000 0.891 155 L HN 0.292 nan 8.230 nan 0.000 0.431 156 A N -0.079 122.750 122.820 0.015 0.000 1.877 156 A HA -0.293 4.028 4.320 0.001 0.000 0.216 156 A C 2.100 179.554 177.584 -0.217 0.000 1.186 156 A CA 2.007 53.842 52.037 -0.337 0.000 0.620 156 A CB -0.987 17.754 19.000 -0.432 0.000 0.822 156 A HN 0.640 nan 8.150 nan 0.000 0.443 157 N N 0.326 118.957 118.700 -0.115 0.000 2.069 157 N HA -0.169 4.571 4.740 0.001 0.000 0.191 157 N C 1.956 177.414 175.510 -0.088 0.000 1.031 157 N CA 1.633 54.622 53.050 -0.102 0.000 0.852 157 N CB -0.235 38.219 38.487 -0.055 0.000 1.018 157 N HN 0.374 nan 8.380 nan 0.000 0.423 158 A N 1.649 124.440 122.820 -0.048 0.000 1.902 158 A HA -0.064 4.257 4.320 0.001 0.000 0.217 158 A C 2.435 179.987 177.584 -0.053 0.000 1.181 158 A CA 0.847 52.865 52.037 -0.031 0.000 0.623 158 A CB -0.764 18.242 19.000 0.010 0.000 0.818 158 A HN 0.344 nan 8.150 nan 0.000 0.443 159 L N 0.617 121.795 121.223 -0.075 0.000 2.131 159 L HA -0.202 4.139 4.340 0.001 0.000 0.210 159 L C 2.987 179.773 176.870 -0.139 0.000 1.092 159 L CA 1.512 56.289 54.840 -0.105 0.000 0.759 159 L CB -0.491 41.480 42.059 -0.146 0.000 0.903 159 L HN 0.648 nan 8.230 nan 0.000 0.435 160 S N -0.556 115.037 115.700 -0.178 0.000 2.399 160 S HA -0.162 4.309 4.470 0.001 0.000 0.231 160 S C 1.966 176.482 174.600 -0.141 0.000 1.022 160 S CA 0.661 58.740 58.200 -0.201 0.000 0.983 160 S CB -0.178 62.879 63.200 -0.238 0.000 0.803 160 S HN 0.302 nan 8.310 nan 0.000 0.480 161 K N 1.947 122.285 120.400 -0.104 0.000 2.097 161 K HA -0.096 4.225 4.320 0.001 0.000 0.206 161 K C 2.339 178.908 176.600 -0.051 0.000 1.049 161 K CA 1.813 58.054 56.287 -0.075 0.000 0.933 161 K CB -0.464 32.003 32.500 -0.055 0.000 0.717 161 K HN 0.938 nan 8.250 nan 0.000 0.442 162 E N 0.524 120.704 120.200 -0.034 0.000 2.190 162 E HA -0.003 4.348 4.350 0.001 0.000 0.191 162 E C 2.020 178.660 176.600 0.068 0.000 0.978 162 E CA 0.241 56.649 56.400 0.013 0.000 0.839 162 E CB -0.316 29.395 29.700 0.018 0.000 0.787 162 E HN 0.098 nan 8.360 nan 0.000 0.473 163 L N 1.255 122.486 121.223 0.014 0.000 2.395 163 L HA 0.121 4.461 4.340 0.001 0.000 0.218 163 L C 2.512 179.400 176.870 0.029 0.000 1.130 163 L CA 0.647 55.519 54.840 0.053 0.000 0.826 163 L CB -0.378 41.640 42.059 -0.067 0.000 0.941 163 L HN 0.328 nan 8.230 nan 0.000 0.451 164 G N 0.089 108.859 108.800 -0.050 0.000 2.442 164 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 164 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 164 G C 1.417 176.264 174.900 -0.089 0.000 1.141 164 G CA 0.719 45.769 45.100 -0.083 0.000 0.763 164 G HN 0.473 nan 8.290 nan 0.000 0.554 165 E N -0.557 119.567 120.200 -0.127 0.000 2.267 165 E HA -0.133 4.217 4.350 0.001 0.000 0.197 165 E C 0.939 177.263 176.600 -0.459 0.000 0.998 165 E CA 0.606 56.828 56.400 -0.297 0.000 0.830 165 E CB -0.134 29.327 29.700 -0.397 0.000 0.751 165 E HN 0.645 nan 8.360 nan 0.000 0.491 166 Y N 0.211 120.468 120.300 -0.071 0.000 2.607 166 Y HA 0.246 4.797 4.550 0.001 0.000 0.266 166 Y C 0.459 176.309 175.900 -0.085 0.000 1.178 166 Y CA 0.096 58.154 58.100 -0.071 0.000 1.226 166 Y CB -0.107 38.308 38.460 -0.075 0.000 1.144 166 Y HN 0.045 nan 8.280 nan 0.000 0.528 167 N N 0.952 119.643 118.700 -0.017 0.000 2.747 167 N HA -0.181 4.560 4.740 0.001 0.000 0.249 167 N C -1.090 174.357 175.510 -0.105 0.000 1.107 167 N CA -0.065 52.956 53.050 -0.049 0.000 0.707 167 N CB -0.548 37.919 38.487 -0.034 0.000 1.054 167 N HN 0.084 nan 8.380 nan 0.000 0.555 168 I N 1.507 122.011 120.570 -0.110 0.000 2.371 168 I HA 0.342 4.513 4.170 0.001 0.000 0.282 168 I C -2.258 173.698 176.117 -0.267 0.000 1.031 168 I CA -1.592 59.587 61.300 -0.201 0.000 1.180 168 I CB 0.964 38.883 38.000 -0.135 0.000 1.336 168 I HN -0.083 nan 8.210 nan 0.000 0.467 169 P HA 0.218 nan 4.420 nan 0.000 0.275 169 P C -0.613 176.280 177.300 -0.679 0.000 1.228 169 P CA -0.133 62.671 63.100 -0.494 0.000 0.786 169 P CB 1.123 32.627 31.700 -0.326 0.000 0.927 170 V N 3.837 123.221 119.914 -0.884 0.000 2.531 170 V HA 0.529 4.650 4.120 0.001 0.000 0.301 170 V C -0.503 175.079 176.094 -0.853 0.000 1.034 170 V CA -0.314 61.548 62.300 -0.730 0.000 0.865 170 V CB 0.974 32.504 31.823 -0.488 0.000 0.995 170 V HN 0.390 nan 8.190 nan 0.000 0.424 171 F N 1.789 121.654 119.950 -0.142 0.000 2.603 171 F HA 0.896 5.424 4.527 0.001 0.000 0.317 171 F C 0.207 175.956 175.800 -0.084 0.000 1.066 171 F CA -0.994 56.985 58.000 -0.036 0.000 0.941 171 F CB 2.217 41.315 39.000 0.163 0.000 1.291 171 F HN 0.550 nan 8.300 nan 0.000 0.472 172 A N 2.006 124.958 122.820 0.220 0.000 2.353 172 A HA 0.796 5.116 4.320 0.001 0.000 0.299 172 A C -1.549 176.143 177.584 0.180 0.000 1.089 172 A CA -0.489 51.636 52.037 0.146 0.000 0.736 172 A CB 0.476 19.505 19.000 0.048 0.000 1.195 172 A HN 0.521 nan 8.150 nan 0.000 0.447 173 I N 2.429 123.088 120.570 0.148 0.000 2.307 173 I HA 0.449 4.620 4.170 0.001 0.000 0.289 173 I C 0.907 177.056 176.117 0.052 0.000 1.021 173 I CA -0.744 60.606 61.300 0.083 0.000 1.224 173 I CB 1.530 39.513 38.000 -0.028 0.000 1.376 173 I HN 0.639 nan 8.210 nan 0.000 0.470 174 G N 7.779 116.587 108.800 0.012 0.000 2.504 174 G HA2 0.677 4.638 3.960 0.001 0.000 0.326 174 G HA3 0.677 4.638 3.960 0.001 0.000 0.326 174 G C -2.873 172.158 174.900 0.219 0.000 1.073 174 G CA -1.079 44.092 45.100 0.119 0.000 1.030 174 G HN 0.292 nan 8.290 nan 0.000 0.448 175 P HA 0.440 nan 4.420 nan 0.000 0.283 175 P C -0.771 176.674 177.300 0.241 0.000 1.278 175 P CA -1.084 62.152 63.100 0.226 0.000 0.834 175 P CB 1.874 33.680 31.700 0.177 0.000 1.150 176 N N -0.690 118.079 118.700 0.116 0.000 2.636 176 N HA 0.209 4.949 4.740 0.001 0.000 0.261 176 N C -1.224 174.158 175.510 -0.214 0.000 1.195 176 N CA -0.450 52.548 53.050 -0.087 0.000 0.902 176 N CB 0.427 38.733 38.487 -0.301 0.000 1.627 176 N HN 0.410 nan 8.380 nan 0.000 0.491 177 Y N -0.828 119.033 120.300 -0.732 0.000 3.825 177 Y HA -0.259 4.291 4.550 0.001 0.000 0.221 177 Y C -0.016 175.516 175.900 -0.614 0.000 1.195 177 Y CA 0.246 57.595 58.100 -1.252 0.000 1.699 177 Y CB -1.165 36.886 38.460 -0.681 0.000 1.531 177 Y HN 0.434 nan 8.280 nan 0.000 0.640 178 L N 1.226 122.320 121.223 -0.216 0.000 2.260 178 L HA 0.321 4.661 4.340 0.001 0.000 0.289 178 L C 0.720 177.727 176.870 0.229 0.000 1.057 178 L CA -0.500 54.393 54.840 0.088 0.000 0.811 178 L CB 0.349 42.528 42.059 0.200 0.000 1.184 178 L HN 0.276 nan 8.230 nan 0.000 0.429 179 H N 3.139 122.270 119.070 0.102 0.000 3.125 179 H HA -0.009 4.548 4.556 0.001 0.000 0.310 179 H C 0.395 175.850 175.328 0.210 0.000 0.980 179 H CA 0.633 56.785 56.048 0.174 0.000 1.422 179 H CB 0.952 30.796 29.762 0.138 0.000 1.432 179 H HN 0.884 nan 8.280 nan 0.000 0.577 180 S N 2.640 118.429 115.700 0.148 0.000 2.578 180 S HA 0.115 4.586 4.470 0.001 0.000 0.231 180 S C 0.604 175.143 174.600 -0.102 0.000 0.994 180 S CA 0.030 58.266 58.200 0.059 0.000 0.956 180 S CB 0.476 63.800 63.200 0.206 0.000 0.870 180 S HN 0.934 nan 8.310 nan 0.000 0.494 181 E N 1.390 121.328 120.200 -0.437 0.000 3.247 181 E HA -0.278 4.073 4.350 0.001 0.000 0.424 181 E C -0.245 176.383 176.600 0.047 0.000 1.544 181 E CA 1.867 58.117 56.400 -0.251 0.000 1.208 181 E CB -1.500 28.062 29.700 -0.230 0.000 1.473 181 E HN 0.449 nan 8.360 nan 0.000 0.472 182 D N 0.363 120.792 120.400 0.048 0.000 2.349 182 D HA 0.076 4.717 4.640 0.001 0.000 0.215 182 D C 0.368 176.730 176.300 0.104 0.000 1.016 182 D CA 0.464 54.515 54.000 0.084 0.000 0.870 182 D CB 0.250 41.098 40.800 0.079 0.000 0.917 182 D HN 0.044 nan 8.370 nan 0.000 0.524 183 S N 1.763 117.535 115.700 0.121 0.000 2.523 183 S HA 0.168 4.639 4.470 0.001 0.000 0.275 183 S C -1.628 173.048 174.600 0.127 0.000 1.281 183 S CA -1.325 57.009 58.200 0.223 0.000 1.050 183 S CB 1.478 64.871 63.200 0.320 0.000 0.937 183 S HN -0.100 nan 8.310 nan 0.000 0.492 184 P HA -0.006 nan 4.420 nan 0.000 0.241 184 P C -0.344 176.676 177.300 -0.466 0.000 1.191 184 P CA 0.299 63.282 63.100 -0.194 0.000 0.771 184 P CB -0.160 31.368 31.700 -0.287 0.000 0.929 185 Y N 0.831 120.916 120.300 -0.359 0.000 2.601 185 Y HA 0.051 4.601 4.550 0.001 0.000 0.350 185 Y C 1.302 176.611 175.900 -0.984 0.000 1.230 185 Y CA 0.758 58.276 58.100 -0.970 0.000 1.733 185 Y CB -1.484 36.347 38.460 -1.049 0.000 1.497 185 Y HN -0.033 nan 8.280 nan 0.000 0.472 186 F N -1.142 118.660 119.950 -0.248 0.000 2.519 186 F HA -0.421 4.107 4.527 0.001 0.000 0.716 186 F C -0.099 175.241 175.800 -0.767 0.000 0.487 186 F CA 0.431 58.157 58.000 -0.456 0.000 0.842 186 F CB -1.343 37.489 39.000 -0.280 0.000 1.683 186 F HN 0.134 nan 8.300 nan 0.000 0.271 187 Y N 2.398 122.762 120.300 0.105 0.000 2.490 187 Y HA 0.389 4.940 4.550 0.001 0.000 0.346 187 Y C -2.466 173.614 175.900 0.299 0.000 1.023 187 Y CA -2.376 55.719 58.100 -0.009 0.000 1.142 187 Y CB 0.341 38.654 38.460 -0.244 0.000 1.126 187 Y HN -0.195 nan 8.280 nan 0.000 0.647 188 P HA 0.033 nan 4.420 nan 0.000 0.272 188 P C 0.755 178.351 177.300 0.492 0.000 1.230 188 P CA 0.147 63.468 63.100 0.368 0.000 0.788 188 P CB 1.768 33.594 31.700 0.211 0.000 0.949 189 T N -0.537 114.289 114.554 0.453 0.000 2.699 189 T HA -0.200 4.150 4.350 0.001 0.000 0.268 189 T C 0.768 175.601 174.700 0.222 0.000 1.036 189 T CA 1.765 64.107 62.100 0.404 0.000 1.147 189 T CB -0.403 68.677 68.868 0.354 0.000 0.862 189 T HN 0.521 nan 8.240 nan 0.000 0.446 190 E N 2.229 122.515 120.200 0.145 0.000 2.134 190 E HA 0.199 4.549 4.350 0.001 0.000 0.278 190 E C -2.016 174.548 176.600 -0.060 0.000 0.959 190 E CA -2.511 53.896 56.400 0.012 0.000 0.783 190 E CB 1.539 31.238 29.700 -0.002 0.000 1.095 190 E HN 0.052 nan 8.360 nan 0.000 0.399 191 P HA 0.098 nan 4.420 nan 0.000 0.267 191 P C 0.272 177.339 177.300 -0.388 0.000 1.289 191 P CA -0.045 62.786 63.100 -0.448 0.000 0.866 191 P CB 0.037 31.236 31.700 -0.836 0.000 1.309 192 W N 1.711 123.013 121.300 0.002 0.000 2.387 192 W HA -0.011 4.650 4.660 0.000 0.000 0.272 192 W C 1.943 178.536 176.519 0.123 0.000 1.224 192 W CA 0.872 58.317 57.345 0.167 0.000 1.210 192 W CB -0.370 29.276 29.460 0.310 0.000 1.125 192 W HN -0.008 nan 8.180 nan 0.000 0.572 193 K N -1.205 119.324 120.400 0.214 0.000 2.402 193 K HA 0.107 4.428 4.320 0.001 0.000 0.204 193 K C 1.612 178.253 176.600 0.069 0.000 1.056 193 K CA 1.054 57.410 56.287 0.114 0.000 1.069 193 K CB 0.553 33.068 32.500 0.025 0.000 0.888 193 K HN 0.107 nan 8.250 nan 0.000 0.546 194 T N -2.706 111.873 114.554 0.041 0.000 2.999 194 T HA 0.069 4.419 4.350 0.001 0.000 0.247 194 T C 0.599 175.296 174.700 -0.005 0.000 1.012 194 T CA -0.199 61.907 62.100 0.011 0.000 1.048 194 T CB -0.002 68.862 68.868 -0.006 0.000 1.020 194 T HN -0.058 nan 8.240 nan 0.000 0.478 195 N N 2.201 120.882 118.700 -0.033 0.000 2.426 195 N HA 0.230 4.970 4.740 0.001 0.000 0.275 195 N C -2.123 173.424 175.510 0.061 0.000 1.019 195 N CA -1.874 51.171 53.050 -0.008 0.000 0.941 195 N CB 2.128 40.580 38.487 -0.058 0.000 1.123 195 N HN -0.115 nan 8.380 nan 0.000 0.486 196 P HA -0.192 nan 4.420 nan 0.000 0.216 196 P C 0.562 177.898 177.300 0.060 0.000 1.157 196 P CA 1.581 64.712 63.100 0.051 0.000 0.880 196 P CB 0.278 31.995 31.700 0.029 0.000 0.791 197 E N -1.956 118.268 120.200 0.040 0.000 2.110 197 E HA -0.210 4.141 4.350 0.001 0.000 0.193 197 E C 1.959 178.534 176.600 -0.042 0.000 0.988 197 E CA 1.069 57.458 56.400 -0.019 0.000 0.804 197 E CB -0.503 29.136 29.700 -0.103 0.000 0.745 197 E HN 0.485 nan 8.360 nan 0.000 0.458 198 H N -0.262 118.771 119.070 -0.062 0.000 2.363 198 H HA -0.056 4.501 4.556 0.001 0.000 0.301 198 H C 2.170 177.647 175.328 0.249 0.000 1.074 198 H CA 1.083 57.097 56.048 -0.057 0.000 1.354 198 H CB -0.097 29.366 29.762 -0.497 0.000 1.397 198 H HN -0.062 nan 8.280 nan 0.000 0.516 199 V N 0.683 120.761 119.914 0.273 0.000 2.295 199 V HA -0.271 3.849 4.120 0.001 0.000 0.246 199 V C 2.562 178.771 176.094 0.191 0.000 1.049 199 V CA 1.784 64.225 62.300 0.236 0.000 1.024 199 V CB -1.022 30.887 31.823 0.144 0.000 0.648 199 V HN 0.579 nan 8.190 nan 0.000 0.447 200 A N -0.582 122.326 122.820 0.146 0.000 1.972 200 A HA -0.285 4.036 4.320 0.001 0.000 0.219 200 A C 2.088 179.752 177.584 0.133 0.000 1.169 200 A CA 2.187 54.289 52.037 0.108 0.000 0.635 200 A CB -0.804 18.241 19.000 0.076 0.000 0.810 200 A HN 0.778 nan 8.150 nan 0.000 0.446 201 H N -0.221 118.915 119.070 0.109 0.000 2.321 201 H HA -0.074 4.483 4.556 0.001 0.000 0.300 201 H C 1.775 177.184 175.328 0.135 0.000 1.087 201 H CA 2.098 58.231 56.048 0.141 0.000 1.319 201 H CB -0.251 29.640 29.762 0.216 0.000 1.379 201 H HN 0.111 nan 8.280 nan 0.000 0.501 202 V N 0.683 120.682 119.914 0.141 0.000 2.343 202 V HA -0.221 3.900 4.120 0.001 0.000 0.247 202 V C 2.760 178.776 176.094 -0.129 0.000 1.051 202 V CA 2.501 64.757 62.300 -0.073 0.000 1.036 202 V CB -1.230 30.685 31.823 0.152 0.000 0.654 202 V HN 0.761 nan 8.190 nan 0.000 0.451 203 K N 0.283 120.669 120.400 -0.023 0.000 2.209 203 K HA -0.170 4.151 4.320 0.001 0.000 0.204 203 K C 2.125 178.691 176.600 -0.058 0.000 1.048 203 K CA 1.890 58.161 56.287 -0.027 0.000 0.940 203 K CB -0.454 32.054 32.500 0.013 0.000 0.729 203 K HN 0.595 nan 8.250 nan 0.000 0.451 204 K N 0.284 120.633 120.400 -0.084 0.000 2.098 204 K HA -0.041 4.280 4.320 0.001 0.000 0.203 204 K C 2.012 178.547 176.600 -0.108 0.000 1.051 204 K CA 1.246 57.487 56.287 -0.076 0.000 0.957 204 K CB 0.088 32.564 32.500 -0.039 0.000 0.738 204 K HN 0.258 nan 8.250 nan 0.000 0.447 205 V N -0.644 119.141 119.914 -0.216 0.000 3.406 205 V HA 0.092 4.213 4.120 0.001 0.000 0.263 205 V C 0.644 176.682 176.094 -0.092 0.000 1.172 205 V CA 0.428 62.642 62.300 -0.143 0.000 1.140 205 V CB -0.471 31.260 31.823 -0.153 0.000 0.784 205 V HN 0.311 nan 8.190 nan 0.000 0.467 206 T N -2.965 111.488 114.554 -0.169 0.000 2.895 206 T HA 0.798 5.149 4.350 0.001 0.000 0.283 206 T C 1.063 175.731 174.700 -0.053 0.000 1.014 206 T CA 0.028 62.074 62.100 -0.089 0.000 1.037 206 T CB 1.931 70.708 68.868 -0.152 0.000 1.006 206 T HN 0.384 nan 8.240 nan 0.000 0.468 207 A N 1.829 124.635 122.820 -0.023 0.000 1.930 207 A HA 0.150 4.471 4.320 0.001 0.000 0.217 207 A C 2.096 179.668 177.584 -0.020 0.000 1.175 207 A CA 0.830 52.853 52.037 -0.023 0.000 0.627 207 A CB -0.847 18.143 19.000 -0.016 0.000 0.815 207 A HN 0.847 nan 8.150 nan 0.000 0.443 208 L N -0.746 120.468 121.223 -0.015 0.000 2.552 208 L HA -0.053 4.287 4.340 0.001 0.000 0.227 208 L C 0.273 177.133 176.870 -0.016 0.000 1.146 208 L CA 0.330 55.163 54.840 -0.011 0.000 0.858 208 L CB -0.405 41.652 42.059 -0.003 0.000 0.969 208 L HN 0.522 nan 8.230 nan 0.000 0.451 209 Q N 0.835 120.617 119.800 -0.031 0.000 2.451 209 Q HA -0.230 4.110 4.340 0.001 0.000 0.305 209 Q C -0.174 175.816 176.000 -0.016 0.000 1.345 209 Q CA 0.634 56.417 55.803 -0.032 0.000 0.854 209 Q CB -1.569 27.159 28.738 -0.017 0.000 1.162 209 Q HN 0.709 nan 8.270 nan 0.000 0.440 210 R N -2.060 118.427 120.500 -0.022 0.000 2.728 210 R HA 0.644 4.984 4.340 0.001 0.000 0.274 210 R C -1.342 174.956 176.300 -0.004 0.000 1.032 210 R CA -1.197 54.905 56.100 0.002 0.000 0.866 210 R CB 0.714 31.019 30.300 0.010 0.000 1.263 210 R HN 0.018 nan 8.270 nan 0.000 0.475 211 L N 0.983 122.217 121.223 0.019 0.000 2.453 211 L HA 0.463 4.804 4.340 0.001 0.000 0.261 211 L C 1.054 177.946 176.870 0.036 0.000 1.179 211 L CA -0.091 54.760 54.840 0.018 0.000 0.813 211 L CB 0.875 42.957 42.059 0.038 0.000 1.110 211 L HN 0.892 nan 8.230 nan 0.000 0.466 212 G N -0.046 108.780 108.800 0.043 0.000 2.507 212 G HA2 0.461 4.422 3.960 0.001 0.000 0.271 212 G HA3 0.461 4.422 3.960 0.001 0.000 0.271 212 G C -0.240 174.723 174.900 0.105 0.000 1.189 212 G CA -0.268 44.867 45.100 0.058 0.000 0.859 212 G HN 0.615 nan 8.290 nan 0.000 0.542 213 T N -1.150 113.458 114.554 0.089 0.000 2.943 213 T HA 0.320 4.670 4.350 0.001 0.000 0.284 213 T C 0.965 175.711 174.700 0.076 0.000 1.015 213 T CA -0.716 61.456 62.100 0.119 0.000 1.042 213 T CB 1.985 70.910 68.868 0.095 0.000 1.055 213 T HN 0.353 nan 8.240 nan 0.000 0.500 214 Q N 0.867 120.709 119.800 0.070 0.000 2.170 214 Q HA -0.093 4.248 4.340 0.001 0.000 0.203 214 Q C 2.789 178.793 176.000 0.007 0.000 0.976 214 Q CA 2.123 57.938 55.803 0.021 0.000 0.858 214 Q CB -0.806 27.931 28.738 -0.001 0.000 0.907 214 Q HN 0.952 nan 8.270 nan 0.000 0.433 215 K N 1.527 121.940 120.400 0.021 0.000 2.032 215 K HA -0.206 4.115 4.320 0.001 0.000 0.209 215 K C 1.783 178.377 176.600 -0.010 0.000 1.048 215 K CA 1.724 58.015 56.287 0.008 0.000 0.927 215 K CB -0.780 31.731 32.500 0.019 0.000 0.712 215 K HN 0.431 nan 8.250 nan 0.000 0.441 216 E N 0.220 120.416 120.200 -0.007 0.000 2.077 216 E HA -0.117 4.234 4.350 0.001 0.000 0.193 216 E C 2.118 178.686 176.600 -0.054 0.000 0.989 216 E CA 1.022 57.405 56.400 -0.029 0.000 0.800 216 E CB -0.119 29.572 29.700 -0.015 0.000 0.746 216 E HN 0.355 nan 8.360 nan 0.000 0.452 217 L N 0.841 122.036 121.223 -0.047 0.000 1.994 217 L HA -0.102 4.238 4.340 0.001 0.000 0.208 217 L C 2.242 179.059 176.870 -0.088 0.000 1.071 217 L CA 2.338 57.130 54.840 -0.080 0.000 0.745 217 L CB -1.379 40.633 42.059 -0.078 0.000 0.892 217 L HN 0.195 nan 8.230 nan 0.000 0.431 218 G N -0.514 108.250 108.800 -0.060 0.000 2.440 218 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 218 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 218 G C 1.404 176.275 174.900 -0.048 0.000 1.154 218 G CA 0.423 45.492 45.100 -0.050 0.000 0.767 218 G HN 0.423 nan 8.290 nan 0.000 0.552 219 E N -0.047 120.125 120.200 -0.047 0.000 2.118 219 E HA -0.114 4.237 4.350 0.001 0.000 0.195 219 E C 2.484 179.053 176.600 -0.051 0.000 0.992 219 E CA 0.763 57.138 56.400 -0.042 0.000 0.804 219 E CB -0.329 29.337 29.700 -0.057 0.000 0.741 219 E HN 0.414 nan 8.360 nan 0.000 0.458 220 L N 0.492 121.649 121.223 -0.109 0.000 2.027 220 L HA -0.108 4.233 4.340 0.001 0.000 0.206 220 L C 2.313 179.079 176.870 -0.173 0.000 1.074 220 L CA 1.228 55.964 54.840 -0.174 0.000 0.745 220 L CB -0.551 41.332 42.059 -0.294 0.000 0.898 220 L HN -0.122 nan 8.230 nan 0.000 0.433 221 V N 0.237 120.056 119.914 -0.158 0.000 2.343 221 V HA -0.292 3.828 4.120 0.001 0.000 0.247 221 V C 2.788 178.816 176.094 -0.111 0.000 1.051 221 V CA 1.679 63.892 62.300 -0.146 0.000 1.036 221 V CB -1.269 30.492 31.823 -0.103 0.000 0.654 221 V HN 0.617 nan 8.190 nan 0.000 0.451 222 A N -0.734 122.057 122.820 -0.049 0.000 1.929 222 A HA -0.180 4.140 4.320 0.001 0.000 0.216 222 A C 2.081 179.661 177.584 -0.005 0.000 1.176 222 A CA 1.670 53.706 52.037 -0.002 0.000 0.628 222 A CB -0.636 18.387 19.000 0.039 0.000 0.816 222 A HN 0.514 nan 8.150 nan 0.000 0.444 223 F N 0.943 120.806 119.950 -0.145 0.000 2.069 223 F HA -0.158 4.370 4.527 0.001 0.000 0.298 223 F C 1.884 177.563 175.800 -0.201 0.000 1.113 223 F CA 1.771 59.680 58.000 -0.152 0.000 1.214 223 F CB -0.400 38.498 39.000 -0.169 0.000 0.978 223 F HN 0.138 nan 8.300 nan 0.000 0.474 224 L N -0.076 120.922 121.223 -0.375 0.000 2.083 224 L HA -0.172 4.169 4.340 0.001 0.000 0.209 224 L C 2.703 179.279 176.870 -0.489 0.000 1.083 224 L CA 1.212 55.712 54.840 -0.567 0.000 0.752 224 L CB -1.260 40.380 42.059 -0.697 0.000 0.899 224 L HN 0.260 nan 8.230 nan 0.000 0.433 225 A N -0.099 122.479 122.820 -0.403 0.000 2.119 225 A HA -0.124 4.197 4.320 0.001 0.000 0.217 225 A C 2.443 179.713 177.584 -0.523 0.000 1.153 225 A CA 1.294 53.017 52.037 -0.524 0.000 0.692 225 A CB -0.444 18.367 19.000 -0.316 0.000 0.799 225 A HN 0.505 nan 8.150 nan 0.000 0.458 226 S N -1.398 114.109 115.700 -0.322 0.000 2.474 226 S HA 0.266 4.737 4.470 0.001 0.000 0.235 226 S C 1.539 176.031 174.600 -0.180 0.000 0.997 226 S CA 1.210 59.312 58.200 -0.163 0.000 0.949 226 S CB -0.580 62.549 63.200 -0.118 0.000 0.766 226 S HN 1.897 nan 8.310 nan 0.000 0.517 227 G N 0.306 108.930 108.800 -0.293 0.000 2.143 227 G HA2 -0.277 3.684 3.960 0.001 0.000 0.249 227 G HA3 -0.277 3.684 3.960 0.001 0.000 0.249 227 G C 0.806 175.663 174.900 -0.072 0.000 0.981 227 G CA 0.451 45.530 45.100 -0.035 0.000 0.665 227 G HN 0.577 nan 8.290 nan 0.000 0.528 228 S N -1.572 113.979 115.700 -0.247 0.000 2.461 228 S HA 0.142 4.613 4.470 0.001 0.000 0.228 228 S C 1.244 175.726 174.600 -0.197 0.000 1.005 228 S CA 1.104 59.167 58.200 -0.229 0.000 0.942 228 S CB 0.302 63.314 63.200 -0.313 0.000 0.776 228 S HN 1.110 nan 8.310 nan 0.000 0.514 229 C N 2.177 121.315 119.300 -0.270 0.000 3.327 229 C HA 0.323 4.783 4.460 0.001 0.000 0.192 229 C C 0.636 175.707 174.990 0.135 0.000 1.603 229 C CA -0.908 58.084 59.018 -0.044 0.000 1.222 229 C CB -1.167 26.562 27.740 -0.018 0.000 1.981 229 C HN 0.304 nan 8.230 nan 0.000 0.563 230 D N 0.093 120.615 120.400 0.203 0.000 2.265 230 D HA -0.146 4.494 4.640 0.001 0.000 0.208 230 D C 1.253 177.746 176.300 0.322 0.000 0.977 230 D CA 1.288 55.478 54.000 0.318 0.000 0.871 230 D CB -0.119 40.815 40.800 0.224 0.000 0.925 230 D HN 0.780 nan 8.370 nan 0.000 0.485 231 Y N 0.457 120.836 120.300 0.132 0.000 2.716 231 Y HA -0.033 4.518 4.550 0.001 0.000 0.302 231 Y C 1.796 177.778 175.900 0.137 0.000 1.160 231 Y CA 0.212 58.373 58.100 0.101 0.000 1.362 231 Y CB 0.064 38.568 38.460 0.073 0.000 0.988 231 Y HN -0.035 nan 8.280 nan 0.000 0.546 232 L N -0.476 120.931 121.223 0.306 0.000 2.592 232 L HA 0.005 4.346 4.340 0.001 0.000 0.227 232 L C 1.188 178.266 176.870 0.348 0.000 1.127 232 L CA -0.076 54.947 54.840 0.305 0.000 0.884 232 L CB -0.303 41.999 42.059 0.405 0.000 1.065 232 L HN -0.022 nan 8.230 nan 0.000 0.457 233 T N -0.327 114.325 114.554 0.164 0.000 2.923 233 T HA 0.158 4.509 4.350 0.001 0.000 0.304 233 T C 1.306 175.898 174.700 -0.181 0.000 1.044 233 T CA 1.364 63.331 62.100 -0.221 0.000 1.141 233 T CB 0.510 69.198 68.868 -0.302 0.000 1.023 233 T HN 0.680 nan 8.240 nan 0.000 0.533 234 G N 3.139 111.796 108.800 -0.239 0.000 2.213 234 G HA2 -0.247 3.714 3.960 0.001 0.000 0.236 234 G HA3 -0.247 3.714 3.960 0.001 0.000 0.236 234 G C 0.093 174.919 174.900 -0.123 0.000 0.991 234 G CA 0.450 45.447 45.100 -0.171 0.000 0.629 234 G HN 0.993 nan 8.290 nan 0.000 0.517 235 Q N 0.690 120.443 119.800 -0.078 0.000 2.364 235 Q HA 0.516 4.856 4.340 0.001 0.000 0.267 235 Q C -0.000 175.802 176.000 -0.331 0.000 0.999 235 Q CA 0.115 55.757 55.803 -0.268 0.000 0.886 235 Q CB 1.180 29.602 28.738 -0.526 0.000 1.243 235 Q HN 0.436 nan 8.270 nan 0.000 0.415 236 V N 6.143 125.784 119.914 -0.455 0.000 2.334 236 V HA 0.367 4.487 4.120 0.001 0.000 0.281 236 V C -0.777 174.822 176.094 -0.826 0.000 1.016 236 V CA -0.501 61.494 62.300 -0.508 0.000 0.832 236 V CB 0.381 31.909 31.823 -0.492 0.000 0.999 236 V HN 0.665 nan 8.190 nan 0.000 0.439 237 F N 3.330 122.981 119.950 -0.498 0.000 2.394 237 F HA 0.405 4.932 4.527 0.001 0.000 0.340 237 F C 0.072 175.540 175.800 -0.554 0.000 1.105 237 F CA -0.354 57.394 58.000 -0.420 0.000 1.124 237 F CB 1.047 39.932 39.000 -0.193 0.000 1.145 237 F HN 0.470 nan 8.300 nan 0.000 0.505 238 W N 5.769 127.158 121.300 0.147 0.000 2.253 238 W HA 0.417 5.078 4.660 0.001 0.000 0.348 238 W C -0.462 176.088 176.519 0.051 0.000 0.920 238 W CA -0.450 56.917 57.345 0.036 0.000 1.518 238 W CB 0.555 29.926 29.460 -0.148 0.000 1.446 238 W HN 0.262 nan 8.180 nan 0.000 0.361 239 L N 3.703 125.063 121.223 0.228 0.000 2.399 239 L HA 0.304 4.645 4.340 0.001 0.000 0.257 239 L C 0.790 177.751 176.870 0.151 0.000 1.236 239 L CA 0.154 55.079 54.840 0.142 0.000 1.144 239 L CB 0.022 42.123 42.059 0.071 0.000 1.379 239 L HN 0.606 nan 8.230 nan 0.000 0.414 240 A N 1.611 124.529 122.820 0.163 0.000 2.630 240 A HA 0.402 4.723 4.320 0.001 0.000 0.287 240 A C 1.228 178.894 177.584 0.137 0.000 1.040 240 A CA 0.308 52.441 52.037 0.160 0.000 0.971 240 A CB 0.304 19.452 19.000 0.246 0.000 1.241 240 A HN 0.708 nan 8.150 nan 0.000 0.558 241 G N -0.616 108.238 108.800 0.090 0.000 2.321 241 G HA2 0.107 4.068 3.960 0.001 0.000 0.287 241 G HA3 0.107 4.068 3.960 0.001 0.000 0.287 241 G C 1.575 176.503 174.900 0.047 0.000 1.018 241 G CA 1.276 46.408 45.100 0.054 0.000 0.855 241 G HN 2.227 nan 8.290 nan 0.000 0.507 242 G N -1.867 106.964 108.800 0.052 0.000 2.176 242 G HA2 -0.026 3.934 3.960 0.001 0.000 0.232 242 G HA3 -0.026 3.934 3.960 0.001 0.000 0.232 242 G C 0.490 175.397 174.900 0.013 0.000 0.986 242 G CA 0.281 45.388 45.100 0.012 0.000 0.643 242 G HN 1.999 nan 8.290 nan 0.000 0.522 243 F N 4.133 124.033 119.950 -0.083 0.000 2.563 243 F HA 0.572 5.100 4.527 0.001 0.000 0.363 243 F C -1.362 174.376 175.800 -0.105 0.000 1.123 243 F CA -1.284 56.673 58.000 -0.071 0.000 1.307 243 F CB 0.695 39.694 39.000 -0.001 0.000 1.115 243 F HN 0.094 nan 8.300 nan 0.000 0.592 244 P HA 0.261 nan 4.420 nan 0.000 0.290 244 P C -1.283 175.830 177.300 -0.311 0.000 1.283 244 P CA -0.681 61.865 63.100 -0.922 0.000 0.869 244 P CB 1.628 32.600 31.700 -1.213 0.000 1.100 245 M N 2.447 121.954 119.600 -0.156 0.000 2.157 245 M HA 0.387 4.867 4.480 0.001 0.000 0.354 245 M C 0.199 176.461 176.300 -0.063 0.000 1.170 245 M CA -0.577 54.672 55.300 -0.085 0.000 1.060 245 M CB 0.348 32.918 32.600 -0.051 0.000 1.615 245 M HN 0.289 nan 8.290 nan 0.000 0.460 246 I N 1.575 122.113 120.570 -0.054 0.000 2.392 246 I HA 0.184 4.354 4.170 0.001 0.000 0.295 246 I C 0.622 176.740 176.117 0.003 0.000 0.985 246 I CA -0.754 60.532 61.300 -0.024 0.000 1.221 246 I CB 1.388 39.368 38.000 -0.032 0.000 1.366 246 I HN 0.619 nan 8.210 nan 0.000 0.467 247 E N 6.113 126.333 120.200 0.033 0.000 2.480 247 E HA 0.023 4.374 4.350 0.001 0.000 0.258 247 E C -0.410 176.231 176.600 0.069 0.000 0.984 247 E CA 0.221 56.653 56.400 0.053 0.000 0.930 247 E CB 0.574 30.317 29.700 0.072 0.000 0.936 247 E HN 0.373 nan 8.360 nan 0.000 0.466 248 R N 3.251 123.790 120.500 0.065 0.000 2.553 248 R HA 0.239 4.580 4.340 0.001 0.000 0.263 248 R C -0.287 176.146 176.300 0.223 0.000 1.066 248 R CA -0.895 55.252 56.100 0.079 0.000 1.135 248 R CB 0.363 30.665 30.300 0.004 0.000 1.148 248 R HN 0.541 nan 8.270 nan 0.000 0.558 249 W N 1.269 122.569 121.300 0.000 0.000 2.253 249 W HA 0.060 4.721 4.660 0.001 0.000 0.348 249 W C -1.801 174.719 176.519 0.002 0.000 1.267 249 W CA -1.478 55.868 57.345 0.001 0.000 1.298 249 W CB -0.990 28.470 29.460 -0.000 0.000 1.181 249 W HN 0.336 nan 8.180 nan 0.000 0.585 250 P HA 0.180 nan 4.420 nan 0.000 0.265 250 P C 0.772 178.137 177.300 0.108 0.000 1.193 250 P CA 2.057 65.215 63.100 0.097 0.000 0.765 250 P CB 0.425 32.143 31.700 0.030 0.000 0.823 251 G N 1.702 110.549 108.800 0.078 0.000 2.234 251 G HA2 -0.224 3.737 3.960 0.001 0.000 0.235 251 G HA3 -0.224 3.737 3.960 0.001 0.000 0.235 251 G C 0.074 175.014 174.900 0.067 0.000 0.997 251 G CA -0.312 44.828 45.100 0.068 0.000 0.623 251 G HN 0.467 nan 8.290 nan 0.000 0.514 252 M N 2.765 122.413 119.600 0.080 0.000 2.157 252 M HA 0.403 4.884 4.480 0.001 0.000 0.354 252 M C -1.236 175.088 176.300 0.040 0.000 1.170 252 M CA -1.534 53.799 55.300 0.055 0.000 1.060 252 M CB 0.835 33.468 32.600 0.055 0.000 1.615 252 M HN 0.162 nan 8.290 nan 0.000 0.460 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.112 63.100 0.020 0.000 0.800 253 P CB 0.000 31.709 31.700 0.014 0.000 0.726