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 1ee8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PELPEVETTR RRLRPLVLGQ TLRQVVHRDP ARYRNTALAE GRRILEVDRR DATA SEQUENCE GKFLLFALEG GVELVAHLGM TGGFRLEPTP HTRAALVLEG RTLYFHDPRR DATA SEQUENCE FGRLFGVRRG DYREIPLLLR LGPEPLSEAF AFPGFFRGLK ESARPLKALL DATA SEQUENCE LDQRLAAGVG NIYADEALFR ARLSPFRPAR SLTEEEARRL YRALREVLAE DATA SEQUENCE AVELGGSTLS DQSYRQPDGL PGGFQTRHAV YGREGLPCPA CGRPVERRVV DATA SEQUENCE AGRGTHFCPT CQGEGP 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.229 177.300 -0.118 0.000 1.155 1 P CA 0.000 63.006 63.100 -0.157 0.000 0.800 1 P CB 0.000 31.614 31.700 -0.143 0.000 0.726 2 E N 0.004 120.144 120.200 -0.101 0.000 2.450 2 E HA 0.377 4.735 4.350 0.014 0.000 0.248 2 E C 0.953 177.478 176.600 -0.125 0.000 0.930 2 E CA -1.049 55.318 56.400 -0.055 0.000 0.854 2 E CB 1.679 31.439 29.700 0.099 0.000 1.355 2 E HN 0.399 nan 8.360 nan 0.000 0.402 3 L N 1.233 122.359 121.223 -0.161 0.000 2.054 3 L HA -0.200 4.149 4.340 0.014 0.000 0.220 3 L C -0.978 175.735 176.870 -0.262 0.000 1.081 3 L CA 2.103 56.818 54.840 -0.210 0.000 0.780 3 L CB -0.726 41.183 42.059 -0.250 0.000 0.893 3 L HN 0.430 nan 8.230 nan 0.000 0.438 4 P HA -0.141 nan 4.420 nan 0.000 0.216 4 P C 1.094 178.253 177.300 -0.235 0.000 1.153 4 P CA 1.396 64.259 63.100 -0.395 0.000 0.848 4 P CB 0.065 31.355 31.700 -0.684 0.000 0.787 5 E N -0.802 119.236 120.200 -0.271 0.000 2.072 5 E HA -0.096 4.262 4.350 0.014 0.000 0.191 5 E C 2.013 178.560 176.600 -0.090 0.000 0.985 5 E CA 0.843 57.027 56.400 -0.359 0.000 0.801 5 E CB -1.334 27.877 29.700 -0.816 0.000 0.750 5 E HN 0.014 nan 8.360 nan 0.000 0.452 6 V N 0.937 120.802 119.914 -0.081 0.000 2.358 6 V HA -0.217 3.911 4.120 0.014 0.000 0.246 6 V C 2.281 178.378 176.094 0.004 0.000 1.047 6 V CA 1.852 64.155 62.300 0.004 0.000 1.035 6 V CB -0.426 31.390 31.823 -0.013 0.000 0.658 6 V HN 0.194 nan 8.190 nan 0.000 0.452 7 E N 0.729 120.900 120.200 -0.048 0.000 2.077 7 E HA -0.179 4.179 4.350 0.014 0.000 0.193 7 E C 2.191 178.784 176.600 -0.013 0.000 0.989 7 E CA 2.009 58.380 56.400 -0.049 0.000 0.800 7 E CB -0.548 29.096 29.700 -0.093 0.000 0.746 7 E HN 0.560 nan 8.360 nan 0.000 0.452 8 T N -0.356 114.206 114.554 0.013 0.000 2.788 8 T HA -0.126 4.233 4.350 0.014 0.000 0.268 8 T C 1.763 176.522 174.700 0.097 0.000 1.044 8 T CA 1.739 63.879 62.100 0.067 0.000 1.139 8 T CB -0.539 68.413 68.868 0.141 0.000 0.867 8 T HN 0.243 nan 8.240 nan 0.000 0.454 9 T N 1.546 116.179 114.554 0.131 0.000 2.708 9 T HA -0.082 4.276 4.350 0.014 0.000 0.266 9 T C 2.033 176.775 174.700 0.070 0.000 1.037 9 T CA 1.181 63.374 62.100 0.155 0.000 1.146 9 T CB -0.162 68.849 68.868 0.240 0.000 0.865 9 T HN 0.377 nan 8.240 nan 0.000 0.435 10 R N 1.105 121.615 120.500 0.017 0.000 2.080 10 R HA -0.097 4.252 4.340 0.014 0.000 0.236 10 R C 2.509 178.788 176.300 -0.034 0.000 1.137 10 R CA 1.556 57.624 56.100 -0.053 0.000 0.943 10 R CB -0.143 30.116 30.300 -0.068 0.000 0.846 10 R HN 0.306 nan 8.270 nan 0.000 0.431 11 R N -0.354 120.139 120.500 -0.012 0.000 2.096 11 R HA -0.054 4.294 4.340 0.014 0.000 0.235 11 R C 2.473 178.778 176.300 0.009 0.000 1.127 11 R CA 1.308 57.404 56.100 -0.005 0.000 0.968 11 R CB -0.204 30.095 30.300 -0.001 0.000 0.861 11 R HN 0.200 nan 8.270 nan 0.000 0.440 12 R N 0.711 121.228 120.500 0.028 0.000 2.090 12 R HA -0.009 4.340 4.340 0.014 0.000 0.228 12 R C 2.273 178.593 176.300 0.033 0.000 1.110 12 R CA 1.041 57.163 56.100 0.037 0.000 0.973 12 R CB -0.526 29.809 30.300 0.058 0.000 0.869 12 R HN 0.295 nan 8.270 nan 0.000 0.440 13 L N 0.144 121.384 121.223 0.028 0.000 2.131 13 L HA -0.012 4.336 4.340 0.014 0.000 0.206 13 L C 2.618 179.496 176.870 0.013 0.000 1.087 13 L CA 0.774 55.630 54.840 0.025 0.000 0.767 13 L CB -0.364 41.705 42.059 0.017 0.000 0.917 13 L HN 0.096 nan 8.230 nan 0.000 0.441 14 R N 0.399 120.893 120.500 -0.010 0.000 2.113 14 R HA -0.194 4.155 4.340 0.014 0.000 0.244 14 R C -0.360 175.943 176.300 0.004 0.000 1.142 14 R CA 1.768 57.861 56.100 -0.011 0.000 0.953 14 R CB -1.705 28.580 30.300 -0.025 0.000 0.860 14 R HN 0.357 nan 8.270 nan 0.000 0.438 15 P HA -0.064 nan 4.420 nan 0.000 0.226 15 P C 0.923 178.230 177.300 0.012 0.000 1.153 15 P CA 1.106 64.211 63.100 0.009 0.000 0.777 15 P CB 0.059 31.764 31.700 0.009 0.000 0.794 16 L N -1.789 119.444 121.223 0.017 0.000 2.463 16 L HA 0.074 4.422 4.340 0.014 0.000 0.219 16 L C 1.893 178.772 176.870 0.016 0.000 1.088 16 L CA 0.486 55.337 54.840 0.018 0.000 0.849 16 L CB -0.134 41.939 42.059 0.023 0.000 1.012 16 L HN -0.079 nan 8.230 nan 0.000 0.468 17 V N -4.819 115.110 119.914 0.026 0.000 3.612 17 V HA 0.212 4.341 4.120 0.014 0.000 0.268 17 V C 1.001 177.115 176.094 0.034 0.000 1.365 17 V CA -0.367 61.952 62.300 0.032 0.000 1.044 17 V CB 0.258 32.124 31.823 0.072 0.000 0.820 17 V HN -0.009 nan 8.190 nan 0.000 0.444 18 L N 3.079 124.319 121.223 0.028 0.000 2.640 18 L HA 0.278 4.627 4.340 0.014 0.000 0.280 18 L C 1.619 178.499 176.870 0.017 0.000 1.229 18 L CA 2.346 57.200 54.840 0.023 0.000 0.919 18 L CB -0.196 41.871 42.059 0.012 0.000 1.168 18 L HN 0.772 nan 8.230 nan 0.000 0.496 19 G N 3.163 111.974 108.800 0.019 0.000 2.184 19 G HA2 -0.244 3.724 3.960 0.014 0.000 0.264 19 G HA3 -0.244 3.724 3.960 0.014 0.000 0.264 19 G C 0.486 175.390 174.900 0.008 0.000 0.975 19 G CA -0.066 45.042 45.100 0.012 0.000 0.642 19 G HN 0.596 nan 8.290 nan 0.000 0.536 20 Q N 0.683 120.488 119.800 0.008 0.000 2.299 20 Q HA 0.424 4.772 4.340 0.014 0.000 0.246 20 Q C -0.020 175.975 176.000 -0.008 0.000 0.935 20 Q CA 0.146 55.947 55.803 -0.003 0.000 0.887 20 Q CB 1.026 29.759 28.738 -0.008 0.000 1.223 20 Q HN 0.230 nan 8.270 nan 0.000 0.439 21 T N 2.669 117.214 114.554 -0.015 0.000 2.761 21 T HA 0.167 4.525 4.350 0.014 0.000 0.296 21 T C 0.003 174.681 174.700 -0.036 0.000 0.934 21 T CA -0.444 61.645 62.100 -0.019 0.000 1.091 21 T CB 0.052 68.910 68.868 -0.016 0.000 0.896 21 T HN 0.254 nan 8.240 nan 0.000 0.515 22 L N 5.690 126.885 121.223 -0.045 0.000 2.385 22 L HA 0.298 4.646 4.340 0.014 0.000 0.285 22 L C 1.352 178.188 176.870 -0.057 0.000 1.125 22 L CA 0.146 54.941 54.840 -0.075 0.000 0.890 22 L CB -0.102 41.896 42.059 -0.101 0.000 1.251 22 L HN 0.526 nan 8.230 nan 0.000 0.445 23 R N 2.643 123.111 120.500 -0.053 0.000 2.075 23 R HA -0.008 4.340 4.340 0.014 0.000 0.232 23 R C -0.159 176.117 176.300 -0.039 0.000 1.126 23 R CA 1.464 57.540 56.100 -0.039 0.000 0.963 23 R CB 0.018 30.297 30.300 -0.034 0.000 0.858 23 R HN 0.802 nan 8.270 nan 0.000 0.435 24 Q N -1.168 118.601 119.800 -0.052 0.000 2.578 24 Q HA 0.420 4.769 4.340 0.014 0.000 0.284 24 Q C -1.589 174.378 176.000 -0.055 0.000 0.960 24 Q CA -0.828 54.948 55.803 -0.045 0.000 0.809 24 Q CB 2.182 30.899 28.738 -0.035 0.000 1.462 24 Q HN -0.169 nan 8.270 nan 0.000 0.392 25 V N 1.523 121.418 119.914 -0.032 0.000 2.326 25 V HA 0.349 4.477 4.120 0.014 0.000 0.281 25 V C -0.449 175.663 176.094 0.030 0.000 1.015 25 V CA -0.674 61.620 62.300 -0.010 0.000 0.823 25 V CB 1.381 33.214 31.823 0.016 0.000 1.009 25 V HN 0.608 nan 8.190 nan 0.000 0.436 26 V N 6.477 126.403 119.914 0.020 0.000 2.432 26 V HA 0.652 4.780 4.120 0.014 0.000 0.275 26 V C 0.070 176.222 176.094 0.097 0.000 1.043 26 V CA -0.146 62.160 62.300 0.009 0.000 0.925 26 V CB 0.781 32.611 31.823 0.013 0.000 0.985 26 V HN 1.093 nan 8.190 nan 0.000 0.466 27 H N 4.499 123.593 119.070 0.040 0.000 2.894 27 H HA 0.448 5.013 4.556 0.014 0.000 0.282 27 H C -1.022 174.368 175.328 0.103 0.000 1.448 27 H CA -1.105 54.999 56.048 0.092 0.000 1.158 27 H CB 1.515 31.364 29.762 0.144 0.000 1.818 27 H HN 0.546 nan 8.280 nan 0.000 0.493 28 R N 0.959 121.618 120.500 0.264 0.000 2.648 28 R HA 0.255 4.603 4.340 0.014 0.000 0.341 28 R C -1.425 175.031 176.300 0.259 0.000 1.154 28 R CA -0.469 55.724 56.100 0.155 0.000 1.228 28 R CB 0.055 30.398 30.300 0.071 0.000 1.311 28 R HN 0.379 nan 8.270 nan 0.000 0.659 29 D N 1.768 122.478 120.400 0.516 0.000 2.714 29 D HA 0.172 4.820 4.640 0.014 0.000 0.264 29 D C -1.749 174.578 176.300 0.045 0.000 1.231 29 D CA -1.976 52.118 54.000 0.156 0.000 0.802 29 D CB 1.592 42.365 40.800 -0.045 0.000 1.319 29 D HN 0.094 nan 8.370 nan 0.000 0.528 30 P HA -0.077 nan 4.420 nan 0.000 0.228 30 P C 1.143 178.413 177.300 -0.049 0.000 1.151 30 P CA 0.486 63.654 63.100 0.114 0.000 0.770 30 P CB 0.419 32.190 31.700 0.119 0.000 0.786 31 A N 0.743 123.497 122.820 -0.110 0.000 1.897 31 A HA -0.101 4.227 4.320 0.014 0.000 0.215 31 A C 2.386 179.824 177.584 -0.243 0.000 1.181 31 A CA 1.082 53.039 52.037 -0.134 0.000 0.620 31 A CB -0.728 18.204 19.000 -0.113 0.000 0.821 31 A HN 0.109 nan 8.150 nan 0.000 0.443 32 R N -2.285 117.930 120.500 -0.475 0.000 2.128 32 R HA 0.093 4.441 4.340 0.014 0.000 0.211 32 R C -0.490 175.334 176.300 -0.794 0.000 1.067 32 R CA 0.369 56.049 56.100 -0.699 0.000 1.010 32 R CB 0.080 29.773 30.300 -1.011 0.000 0.922 32 R HN 0.515 nan 8.270 nan 0.000 0.457 33 Y N 1.567 121.642 120.300 -0.376 0.000 2.717 33 Y HA 0.375 4.933 4.550 0.013 0.000 0.329 33 Y C -0.271 175.443 175.900 -0.310 0.000 1.017 33 Y CA -1.234 56.558 58.100 -0.514 0.000 1.275 33 Y CB 0.368 38.256 38.460 -0.953 0.000 1.109 33 Y HN -0.284 nan 8.280 nan 0.000 0.511 34 R N 1.427 121.844 120.500 -0.137 0.000 2.297 34 R HA 0.287 4.636 4.340 0.014 0.000 0.308 34 R C 0.047 176.390 176.300 0.071 0.000 1.029 34 R CA -0.766 55.328 56.100 -0.009 0.000 0.929 34 R CB 0.358 30.666 30.300 0.013 0.000 1.046 34 R HN 0.712 nan 8.270 nan 0.000 0.461 35 N N 0.013 118.771 118.700 0.097 0.000 2.721 35 N HA -0.229 4.519 4.740 0.014 0.000 0.249 35 N C 0.613 176.185 175.510 0.104 0.000 1.072 35 N CA 1.008 54.119 53.050 0.101 0.000 0.710 35 N CB -0.770 37.779 38.487 0.104 0.000 0.993 35 N HN 0.847 nan 8.380 nan 0.000 0.547 36 T N -4.212 110.419 114.554 0.128 0.000 2.995 36 T HA 0.080 4.438 4.350 0.014 0.000 0.269 36 T C 1.943 176.691 174.700 0.081 0.000 1.091 36 T CA 0.694 62.861 62.100 0.112 0.000 1.128 36 T CB -0.082 68.889 68.868 0.171 0.000 0.891 36 T HN 0.451 nan 8.240 nan 0.000 0.492 37 A N 1.225 124.091 122.820 0.077 0.000 2.076 37 A HA 0.118 4.446 4.320 0.014 0.000 0.220 37 A C 2.205 179.809 177.584 0.034 0.000 1.160 37 A CA 1.018 53.080 52.037 0.041 0.000 0.653 37 A CB -0.890 18.130 19.000 0.033 0.000 0.801 37 A HN 0.454 nan 8.150 nan 0.000 0.455 38 L N -0.704 120.547 121.223 0.046 0.000 2.131 38 L HA -0.106 4.242 4.340 0.014 0.000 0.210 38 L C 2.679 179.569 176.870 0.034 0.000 1.092 38 L CA 1.872 56.737 54.840 0.042 0.000 0.759 38 L CB -0.464 41.629 42.059 0.056 0.000 0.903 38 L HN 0.374 nan 8.230 nan 0.000 0.435 39 A N -1.774 121.065 122.820 0.033 0.000 2.123 39 A HA -0.001 4.327 4.320 0.014 0.000 0.214 39 A C 0.975 178.557 177.584 -0.003 0.000 1.152 39 A CA -0.046 52.002 52.037 0.018 0.000 0.728 39 A CB -0.446 18.559 19.000 0.008 0.000 0.814 39 A HN 0.445 nan 8.150 nan 0.000 0.464 40 E N -0.585 119.614 120.200 -0.003 0.000 2.384 40 E HA 0.362 4.720 4.350 0.014 0.000 0.266 40 E C 0.798 177.392 176.600 -0.010 0.000 1.012 40 E CA 0.461 56.853 56.400 -0.013 0.000 0.901 40 E CB 0.205 29.899 29.700 -0.010 0.000 0.967 40 E HN 0.576 nan 8.360 nan 0.000 0.435 41 G N 3.082 111.873 108.800 -0.016 0.000 2.225 41 G HA2 -0.309 3.659 3.960 0.014 0.000 0.264 41 G HA3 -0.309 3.659 3.960 0.014 0.000 0.264 41 G C -0.169 174.726 174.900 -0.007 0.000 1.060 41 G CA 0.054 45.147 45.100 -0.012 0.000 0.833 41 G HN 0.446 nan 8.290 nan 0.000 0.498 42 R N -0.965 119.530 120.500 -0.009 0.000 2.744 42 R HA 0.590 4.939 4.340 0.014 0.000 0.279 42 R C 0.241 176.540 176.300 -0.002 0.000 0.977 42 R CA -1.072 55.028 56.100 -0.001 0.000 0.906 42 R CB 1.625 31.929 30.300 0.007 0.000 1.197 42 R HN 0.220 nan 8.270 nan 0.000 0.463 43 R N 1.474 121.977 120.500 0.005 0.000 2.490 43 R HA 0.313 4.661 4.340 0.014 0.000 0.278 43 R C -0.015 176.298 176.300 0.022 0.000 1.069 43 R CA -0.325 55.780 56.100 0.008 0.000 1.080 43 R CB 0.686 30.991 30.300 0.008 0.000 1.030 43 R HN 0.423 nan 8.270 nan 0.000 0.491 44 I N 4.572 125.160 120.570 0.029 0.000 2.363 44 I HA -0.029 4.149 4.170 0.014 0.000 0.292 44 I C 1.205 177.354 176.117 0.053 0.000 1.075 44 I CA 0.104 61.443 61.300 0.064 0.000 1.333 44 I CB 0.717 38.773 38.000 0.094 0.000 1.415 44 I HN 0.545 nan 8.210 nan 0.000 0.502 45 L N 4.846 126.099 121.223 0.051 0.000 2.354 45 L HA 0.273 4.621 4.340 0.014 0.000 0.212 45 L C 0.691 177.576 176.870 0.025 0.000 1.091 45 L CA 0.673 55.533 54.840 0.033 0.000 0.828 45 L CB -0.073 42.002 42.059 0.027 0.000 0.973 45 L HN 0.612 nan 8.230 nan 0.000 0.461 46 E N -0.839 119.379 120.200 0.030 0.000 2.409 46 E HA 0.337 4.695 4.350 0.014 0.000 0.280 46 E C -1.656 174.917 176.600 -0.045 0.000 1.079 46 E CA -0.304 56.093 56.400 -0.004 0.000 0.840 46 E CB 3.262 32.956 29.700 -0.009 0.000 1.309 46 E HN -0.367 nan 8.360 nan 0.000 0.447 47 V N 2.697 122.539 119.914 -0.119 0.000 2.357 47 V HA 0.318 4.446 4.120 0.014 0.000 0.281 47 V C -0.575 175.397 176.094 -0.203 0.000 1.015 47 V CA -0.794 61.330 62.300 -0.292 0.000 0.827 47 V CB 1.460 33.052 31.823 -0.385 0.000 1.018 47 V HN 0.429 nan 8.190 nan 0.000 0.432 48 D N 3.346 123.645 120.400 -0.167 0.000 2.385 48 D HA 0.578 5.226 4.640 0.014 0.000 0.254 48 D C -0.152 176.097 176.300 -0.086 0.000 1.053 48 D CA -0.600 53.344 54.000 -0.093 0.000 0.992 48 D CB 2.160 42.935 40.800 -0.042 0.000 1.145 48 D HN 0.397 nan 8.370 nan 0.000 0.523 49 R N 0.393 120.867 120.500 -0.043 0.000 2.574 49 R HA 0.494 4.842 4.340 0.014 0.000 0.288 49 R C -1.392 174.913 176.300 0.009 0.000 1.004 49 R CA -0.761 55.333 56.100 -0.011 0.000 0.895 49 R CB 1.585 31.869 30.300 -0.026 0.000 1.191 49 R HN 0.233 nan 8.270 nan 0.000 0.444 50 R N 2.990 123.524 120.500 0.057 0.000 2.483 50 R HA 0.432 4.781 4.340 0.014 0.000 0.303 50 R C 0.184 176.564 176.300 0.134 0.000 0.987 50 R CA 0.803 56.937 56.100 0.057 0.000 0.881 50 R CB 1.436 31.744 30.300 0.012 0.000 1.177 50 R HN 0.901 nan 8.270 nan 0.000 0.451 51 G N 3.781 112.615 108.800 0.056 0.000 2.629 51 G HA2 -0.402 3.566 3.960 0.014 0.000 0.313 51 G HA3 -0.402 3.566 3.960 0.014 0.000 0.313 51 G C 0.161 175.060 174.900 -0.003 0.000 1.217 51 G CA 0.634 45.755 45.100 0.035 0.000 0.994 51 G HN 0.592 nan 8.290 nan 0.000 0.549 52 K N 0.132 120.496 120.400 -0.061 0.000 2.387 52 K HA 0.364 4.692 4.320 0.014 0.000 0.198 52 K C 0.046 176.561 176.600 -0.142 0.000 1.022 52 K CA -0.221 55.983 56.287 -0.137 0.000 1.128 52 K CB 0.259 32.639 32.500 -0.200 0.000 0.853 52 K HN 0.235 nan 8.250 nan 0.000 0.523 53 F N 0.927 120.906 119.950 0.049 0.000 2.379 53 F HA 0.270 4.805 4.527 0.012 0.000 0.332 53 F C 0.130 175.954 175.800 0.041 0.000 1.096 53 F CA -1.196 56.848 58.000 0.073 0.000 1.105 53 F CB 0.710 39.708 39.000 -0.004 0.000 1.189 53 F HN -0.189 nan 8.300 nan 0.000 0.515 54 L N 3.744 125.141 121.223 0.289 0.000 2.322 54 L HA 0.602 4.950 4.340 0.014 0.000 0.281 54 L C -1.309 175.611 176.870 0.083 0.000 1.014 54 L CA -0.599 54.309 54.840 0.112 0.000 0.815 54 L CB 1.218 43.373 42.059 0.159 0.000 1.247 54 L HN 0.397 nan 8.230 nan 0.000 0.421 55 L N 5.605 126.782 121.223 -0.076 0.000 2.376 55 L HA 0.474 4.822 4.340 0.014 0.000 0.275 55 L C -0.952 175.826 176.870 -0.152 0.000 0.987 55 L CA 0.009 54.839 54.840 -0.017 0.000 0.828 55 L CB 1.364 43.434 42.059 0.018 0.000 1.249 55 L HN 0.318 nan 8.230 nan 0.000 0.409 56 F N 2.392 122.361 119.950 0.032 0.000 2.404 56 F HA 0.605 5.141 4.527 0.015 0.000 0.358 56 F C 0.827 176.638 175.800 0.019 0.000 1.120 56 F CA -0.525 57.475 58.000 -0.001 0.000 1.144 56 F CB 1.170 40.151 39.000 -0.032 0.000 1.133 56 F HN 0.538 nan 8.300 nan 0.000 0.495 57 A N 6.249 129.148 122.820 0.132 0.000 2.309 57 A HA 0.674 5.002 4.320 0.014 0.000 0.290 57 A C -0.596 177.047 177.584 0.098 0.000 1.206 57 A CA -0.431 51.664 52.037 0.097 0.000 0.850 57 A CB 0.030 19.061 19.000 0.053 0.000 1.118 57 A HN 0.805 nan 8.150 nan 0.000 0.523 58 L N 1.875 123.149 121.223 0.085 0.000 2.334 58 L HA 0.413 4.762 4.340 0.014 0.000 0.276 58 L C 0.597 177.491 176.870 0.040 0.000 1.014 58 L CA -0.693 54.184 54.840 0.062 0.000 0.815 58 L CB 1.697 43.791 42.059 0.058 0.000 1.268 58 L HN 0.846 nan 8.230 nan 0.000 0.428 59 E N 1.559 121.777 120.200 0.030 0.000 2.529 59 E HA 0.169 4.528 4.350 0.014 0.000 0.259 59 E C 0.883 177.494 176.600 0.018 0.000 0.966 59 E CA 1.159 57.571 56.400 0.020 0.000 0.937 59 E CB 0.348 30.057 29.700 0.015 0.000 0.923 59 E HN 0.830 nan 8.360 nan 0.000 0.468 60 G N 2.689 111.498 108.800 0.014 0.000 2.148 60 G HA2 -0.168 3.800 3.960 0.014 0.000 0.203 60 G HA3 -0.168 3.800 3.960 0.014 0.000 0.203 60 G C 0.675 175.582 174.900 0.012 0.000 0.993 60 G CA -0.028 45.079 45.100 0.011 0.000 0.661 60 G HN 1.427 nan 8.290 nan 0.000 0.518 61 G N -1.932 106.876 108.800 0.013 0.000 2.225 61 G HA2 0.112 4.080 3.960 0.014 0.000 0.264 61 G HA3 0.112 4.080 3.960 0.014 0.000 0.264 61 G C 0.145 175.055 174.900 0.017 0.000 1.060 61 G CA 0.613 45.719 45.100 0.010 0.000 0.833 61 G HN 1.599 nan 8.290 nan 0.000 0.498 62 V N -0.500 119.435 119.914 0.034 0.000 2.864 62 V HA 0.772 4.900 4.120 0.014 0.000 0.314 62 V C 0.004 176.145 176.094 0.079 0.000 1.073 62 V CA -0.838 61.492 62.300 0.051 0.000 0.956 62 V CB 2.152 34.004 31.823 0.048 0.000 1.023 62 V HN 0.406 nan 8.190 nan 0.000 0.435 63 E N 2.243 122.508 120.200 0.108 0.000 2.272 63 E HA 0.487 4.845 4.350 0.014 0.000 0.269 63 E C -1.674 175.035 176.600 0.181 0.000 0.877 63 E CA -0.891 55.601 56.400 0.153 0.000 0.755 63 E CB 2.850 32.659 29.700 0.182 0.000 1.192 63 E HN 0.389 nan 8.360 nan 0.000 0.422 64 L N 3.601 124.956 121.223 0.220 0.000 2.277 64 L HA 0.314 4.662 4.340 0.014 0.000 0.284 64 L C -1.277 175.790 176.870 0.329 0.000 1.028 64 L CA -0.628 54.349 54.840 0.229 0.000 0.835 64 L CB 1.196 43.338 42.059 0.139 0.000 1.215 64 L HN 0.306 nan 8.230 nan 0.000 0.425 65 V N 4.703 124.808 119.914 0.317 0.000 2.465 65 V HA 0.785 4.913 4.120 0.014 0.000 0.279 65 V C 0.434 176.803 176.094 0.459 0.000 1.045 65 V CA -0.250 62.259 62.300 0.348 0.000 0.938 65 V CB 1.132 33.093 31.823 0.230 0.000 0.986 65 V HN 0.911 nan 8.190 nan 0.000 0.467 66 A N 3.448 126.558 122.820 0.484 0.000 2.343 66 A HA 0.705 5.033 4.320 0.014 0.000 0.316 66 A C -1.018 176.883 177.584 0.528 0.000 1.104 66 A CA -0.525 51.788 52.037 0.461 0.000 0.768 66 A CB 0.881 20.226 19.000 0.575 0.000 1.213 66 A HN 1.009 nan 8.150 nan 0.000 0.456 67 H N 3.094 122.385 119.070 0.368 0.000 2.587 67 H HA 0.535 5.099 4.556 0.014 0.000 0.325 67 H C 0.127 175.602 175.328 0.246 0.000 1.012 67 H CA -0.818 55.375 56.048 0.242 0.000 1.213 67 H CB 0.684 30.633 29.762 0.311 0.000 1.431 67 H HN 0.465 nan 8.280 nan 0.000 0.492 68 L N 4.114 125.222 121.223 -0.191 0.000 2.109 68 L HA 0.150 4.498 4.340 0.014 0.000 0.207 68 L C 1.587 178.271 176.870 -0.309 0.000 1.086 68 L CA 0.887 55.661 54.840 -0.110 0.000 0.760 68 L CB -0.794 41.242 42.059 -0.037 0.000 0.910 68 L HN 0.979 nan 8.230 nan 0.000 0.437 69 G N -0.114 108.254 108.800 -0.720 0.000 2.593 69 G HA2 -0.399 3.569 3.960 0.014 0.000 0.237 69 G HA3 -0.399 3.569 3.960 0.014 0.000 0.237 69 G C 0.388 175.198 174.900 -0.150 0.000 1.312 69 G CA 0.292 45.172 45.100 -0.366 0.000 0.896 69 G HN 0.177 nan 8.290 nan 0.000 0.574 70 M N 0.090 119.646 119.600 -0.073 0.000 2.200 70 M HA 0.085 4.573 4.480 0.014 0.000 0.265 70 M C 2.143 178.438 176.300 -0.008 0.000 1.066 70 M CA 2.890 58.152 55.300 -0.062 0.000 1.127 70 M CB -0.103 32.438 32.600 -0.098 0.000 1.379 70 M HN 1.144 nan 8.290 nan 0.000 0.420 71 T N -3.022 111.533 114.554 0.002 0.000 3.209 71 T HA 0.380 4.738 4.350 0.014 0.000 0.295 71 T C 0.579 175.188 174.700 -0.151 0.000 0.977 71 T CA -0.150 61.923 62.100 -0.045 0.000 0.922 71 T CB -0.106 68.721 68.868 -0.069 0.000 1.152 71 T HN 0.305 nan 8.240 nan 0.000 0.527 72 G N -0.214 108.477 108.800 -0.181 0.000 2.467 72 G HA2 0.592 4.560 3.960 0.014 0.000 0.257 72 G HA3 0.592 4.560 3.960 0.014 0.000 0.257 72 G C -0.009 174.729 174.900 -0.270 0.000 1.227 72 G CA -0.159 44.704 45.100 -0.395 0.000 0.835 72 G HN 0.770 nan 8.290 nan 0.000 0.556 73 G N -0.522 108.002 108.800 -0.460 0.000 2.579 73 G HA2 0.481 4.449 3.960 0.014 0.000 0.292 73 G HA3 0.481 4.449 3.960 0.014 0.000 0.292 73 G C -1.510 173.246 174.900 -0.239 0.000 1.484 73 G CA -0.895 44.110 45.100 -0.158 0.000 0.813 73 G HN 0.413 nan 8.290 nan 0.000 0.515 74 F N 1.319 121.384 119.950 0.192 0.000 2.408 74 F HA 0.712 5.247 4.527 0.013 0.000 0.344 74 F C 0.836 176.727 175.800 0.153 0.000 1.112 74 F CA -0.539 57.593 58.000 0.221 0.000 1.096 74 F CB 1.712 40.867 39.000 0.258 0.000 1.129 74 F HN 0.009 nan 8.300 nan 0.000 0.486 75 R N 3.152 123.850 120.500 0.330 0.000 2.854 75 R HA 0.454 4.803 4.340 0.014 0.000 0.271 75 R C 0.346 176.827 176.300 0.300 0.000 0.994 75 R CA -0.789 55.447 56.100 0.226 0.000 0.945 75 R CB 1.437 31.808 30.300 0.118 0.000 1.194 75 R HN 0.715 nan 8.270 nan 0.000 0.476 76 L N 0.324 121.675 121.223 0.213 0.000 2.509 76 L HA 0.187 4.535 4.340 0.014 0.000 0.222 76 L C 0.034 177.091 176.870 0.311 0.000 1.123 76 L CA 0.823 55.797 54.840 0.224 0.000 0.856 76 L CB 0.069 42.201 42.059 0.123 0.000 0.985 76 L HN 0.478 nan 8.230 nan 0.000 0.456 77 E N -0.141 120.184 120.200 0.208 0.000 2.266 77 E HA 0.338 4.696 4.350 0.014 0.000 0.268 77 E C -2.422 173.968 176.600 -0.351 0.000 0.879 77 E CA -2.101 54.288 56.400 -0.017 0.000 0.762 77 E CB 2.275 31.942 29.700 -0.056 0.000 1.199 77 E HN -0.207 nan 8.360 nan 0.000 0.422 78 P HA 0.040 nan 4.420 nan 0.000 0.272 78 P C -0.647 176.445 177.300 -0.346 0.000 1.223 78 P CA -0.229 62.333 63.100 -0.896 0.000 0.784 78 P CB 0.887 32.002 31.700 -0.975 0.000 0.923 79 T N -1.907 112.534 114.554 -0.188 0.000 2.907 79 T HA 0.478 4.836 4.350 0.014 0.000 0.290 79 T C -2.143 172.529 174.700 -0.047 0.000 1.066 79 T CA -2.085 59.960 62.100 -0.091 0.000 1.012 79 T CB 0.993 69.833 68.868 -0.047 0.000 1.184 79 T HN 0.039 nan 8.240 nan 0.000 0.522 80 P HA 0.022 nan 4.420 nan 0.000 0.222 80 P C 0.248 177.352 177.300 -0.327 0.000 1.147 80 P CA 1.064 64.041 63.100 -0.205 0.000 0.790 80 P CB -0.102 31.442 31.700 -0.259 0.000 0.780 81 H N -2.610 116.516 119.070 0.094 0.000 2.472 81 H HA 0.226 4.790 4.556 0.014 0.000 0.287 81 H C -0.063 175.277 175.328 0.019 0.000 1.112 81 H CA -0.151 55.913 56.048 0.027 0.000 1.021 81 H CB -0.380 29.334 29.762 -0.079 0.000 1.635 81 H HN -0.117 nan 8.280 nan 0.000 0.559 82 T N 1.460 116.092 114.554 0.130 0.000 2.814 82 T HA 0.084 4.442 4.350 0.014 0.000 0.297 82 T C 1.239 176.021 174.700 0.137 0.000 0.956 82 T CA -0.332 61.849 62.100 0.136 0.000 1.123 82 T CB 0.918 69.867 68.868 0.136 0.000 0.902 82 T HN 0.411 nan 8.240 nan 0.000 0.528 83 R N 1.311 121.911 120.500 0.167 0.000 2.307 83 R HA 0.494 4.842 4.340 0.014 0.000 0.200 83 R C 0.492 176.902 176.300 0.183 0.000 0.893 83 R CA 0.071 56.309 56.100 0.230 0.000 1.042 83 R CB 0.224 30.745 30.300 0.368 0.000 1.059 83 R HN 0.649 nan 8.270 nan 0.000 0.530 84 A N 0.166 123.066 122.820 0.134 0.000 2.610 84 A HA 0.803 5.132 4.320 0.014 0.000 0.291 84 A C -1.699 175.958 177.584 0.121 0.000 1.086 84 A CA -0.232 51.831 52.037 0.045 0.000 0.677 84 A CB 1.616 20.424 19.000 -0.319 0.000 1.278 84 A HN 0.101 nan 8.150 nan 0.000 0.414 85 A N 0.284 123.143 122.820 0.065 0.000 2.398 85 A HA 0.673 5.001 4.320 0.014 0.000 0.301 85 A C -1.749 175.788 177.584 -0.078 0.000 1.041 85 A CA -0.398 51.634 52.037 -0.009 0.000 0.711 85 A CB 0.960 19.960 19.000 -0.000 0.000 1.240 85 A HN 0.944 nan 8.150 nan 0.000 0.420 86 L N 2.837 123.978 121.223 -0.137 0.000 2.270 86 L HA 0.352 4.700 4.340 0.014 0.000 0.286 86 L C -0.149 176.606 176.870 -0.192 0.000 1.059 86 L CA -0.161 54.574 54.840 -0.176 0.000 0.839 86 L CB 1.041 42.942 42.059 -0.263 0.000 1.221 86 L HN 0.444 nan 8.230 nan 0.000 0.431 87 V N 5.589 125.417 119.914 -0.143 0.000 2.372 87 V HA 0.240 4.368 4.120 0.014 0.000 0.261 87 V C 0.383 176.417 176.094 -0.101 0.000 1.055 87 V CA -0.470 61.758 62.300 -0.120 0.000 0.930 87 V CB 0.827 32.605 31.823 -0.076 0.000 1.031 87 V HN 0.375 nan 8.190 nan 0.000 0.479 88 L N 4.357 125.520 121.223 -0.100 0.000 2.400 88 L HA 0.396 4.745 4.340 0.014 0.000 0.264 88 L C 1.719 178.560 176.870 -0.049 0.000 1.061 88 L CA -0.029 54.766 54.840 -0.075 0.000 0.799 88 L CB 0.962 42.977 42.059 -0.073 0.000 1.240 88 L HN 0.762 nan 8.230 nan 0.000 0.461 89 E N -0.166 120.013 120.200 -0.035 0.000 2.106 89 E HA -0.127 4.232 4.350 0.014 0.000 0.192 89 E C 1.384 177.974 176.600 -0.017 0.000 0.984 89 E CA 1.325 57.711 56.400 -0.022 0.000 0.806 89 E CB -0.200 29.491 29.700 -0.016 0.000 0.750 89 E HN 0.796 nan 8.360 nan 0.000 0.458 90 G N 1.009 109.798 108.800 -0.017 0.000 2.744 90 G HA2 0.089 4.057 3.960 0.014 0.000 0.211 90 G HA3 0.089 4.057 3.960 0.014 0.000 0.211 90 G C 0.709 175.603 174.900 -0.010 0.000 1.146 90 G CA 0.354 45.448 45.100 -0.010 0.000 0.787 90 G HN 0.384 nan 8.290 nan 0.000 0.534 91 R N -2.537 117.948 120.500 -0.024 0.000 2.944 91 R HA 0.578 4.926 4.340 0.014 0.000 0.270 91 R C -1.841 174.413 176.300 -0.076 0.000 0.989 91 R CA -0.722 55.362 56.100 -0.028 0.000 0.853 91 R CB 0.213 30.506 30.300 -0.011 0.000 1.430 91 R HN -0.113 nan 8.270 nan 0.000 0.450 92 T N 1.075 115.559 114.554 -0.117 0.000 2.886 92 T HA 0.537 4.895 4.350 0.014 0.000 0.292 92 T C -0.892 173.564 174.700 -0.407 0.000 1.012 92 T CA -0.789 61.138 62.100 -0.289 0.000 0.982 92 T CB 1.198 69.836 68.868 -0.384 0.000 1.018 92 T HN 0.313 nan 8.240 nan 0.000 0.451 93 L N 3.119 124.111 121.223 -0.386 0.000 2.307 93 L HA 0.571 4.919 4.340 0.014 0.000 0.284 93 L C -1.146 175.574 176.870 -0.249 0.000 1.023 93 L CA -1.044 53.681 54.840 -0.191 0.000 0.810 93 L CB 0.975 43.009 42.059 -0.041 0.000 1.231 93 L HN 0.651 nan 8.230 nan 0.000 0.423 94 Y N 1.828 122.265 120.300 0.228 0.000 2.341 94 Y HA 0.300 4.858 4.550 0.014 0.000 0.337 94 Y C -0.271 175.772 175.900 0.237 0.000 1.014 94 Y CA -0.499 57.720 58.100 0.199 0.000 1.111 94 Y CB 1.592 40.121 38.460 0.116 0.000 1.194 94 Y HN 0.362 nan 8.280 nan 0.000 0.462 95 F N 4.676 124.699 119.950 0.121 0.000 2.377 95 F HA 0.233 4.768 4.527 0.013 0.000 0.360 95 F C 0.132 175.919 175.800 -0.023 0.000 1.147 95 F CA -0.568 57.342 58.000 -0.149 0.000 1.170 95 F CB -0.112 38.695 39.000 -0.321 0.000 1.339 95 F HN 0.597 nan 8.300 nan 0.000 0.552 96 H N 4.687 123.504 119.070 -0.422 0.000 2.690 96 H HA 0.283 4.847 4.556 0.014 0.000 0.314 96 H C -1.154 173.840 175.328 -0.557 0.000 1.069 96 H CA -0.088 55.772 56.048 -0.314 0.000 1.436 96 H CB 0.800 30.460 29.762 -0.169 0.000 1.462 96 H HN 0.560 nan 8.280 nan 0.000 0.511 97 D N 5.932 125.853 120.400 -0.798 0.000 2.584 97 D HA 0.172 4.821 4.640 0.014 0.000 0.238 97 D C -2.216 173.812 176.300 -0.454 0.000 1.302 97 D CA -1.674 51.928 54.000 -0.664 0.000 0.884 97 D CB 1.123 41.597 40.800 -0.543 0.000 1.456 97 D HN 0.357 nan 8.370 nan 0.000 0.528 98 P HA -0.115 nan 4.420 nan 0.000 0.214 98 P C 1.052 178.157 177.300 -0.325 0.000 1.163 98 P CA 1.223 63.988 63.100 -0.557 0.000 0.889 98 P CB 0.281 31.658 31.700 -0.538 0.000 0.790 99 R N -1.236 119.138 120.500 -0.210 0.000 2.313 99 R HA 0.165 4.514 4.340 0.014 0.000 0.199 99 R C 0.420 176.518 176.300 -0.336 0.000 0.958 99 R CA 0.100 56.098 56.100 -0.169 0.000 1.047 99 R CB -0.189 30.158 30.300 0.077 0.000 0.955 99 R HN 0.156 nan 8.270 nan 0.000 0.481 100 R N -1.180 119.189 120.500 -0.219 0.000 3.651 100 R HA -0.196 4.152 4.340 0.014 0.000 0.292 100 R C -0.069 176.102 176.300 -0.214 0.000 1.161 100 R CA 0.640 56.632 56.100 -0.180 0.000 0.787 100 R CB -2.263 27.919 30.300 -0.197 0.000 1.249 100 R HN 0.185 nan 8.270 nan 0.000 0.476 101 F N 0.267 120.223 119.950 0.010 0.000 2.569 101 F HA 0.156 4.692 4.527 0.014 0.000 0.295 101 F C 2.304 178.162 175.800 0.096 0.000 1.115 101 F CA 0.803 58.831 58.000 0.047 0.000 1.450 101 F CB 0.165 39.179 39.000 0.024 0.000 1.107 101 F HN 0.218 nan 8.300 nan 0.000 0.563 102 G N 0.967 109.929 108.800 0.270 0.000 2.559 102 G HA2 0.353 4.321 3.960 0.014 0.000 0.235 102 G HA3 0.353 4.321 3.960 0.014 0.000 0.235 102 G C -0.030 175.080 174.900 0.351 0.000 1.266 102 G CA -0.348 44.965 45.100 0.355 0.000 0.847 102 G HN -0.037 nan 8.290 nan 0.000 0.583 103 R N -0.043 120.617 120.500 0.266 0.000 2.740 103 R HA 0.506 4.854 4.340 0.014 0.000 0.273 103 R C -1.089 175.123 176.300 -0.147 0.000 0.998 103 R CA -0.809 55.302 56.100 0.018 0.000 0.900 103 R CB 1.982 32.261 30.300 -0.035 0.000 1.223 103 R HN 0.424 nan 8.270 nan 0.000 0.466 104 L N 1.919 122.936 121.223 -0.343 0.000 2.381 104 L HA 0.606 4.954 4.340 0.014 0.000 0.268 104 L C -1.184 175.388 176.870 -0.495 0.000 0.997 104 L CA -0.748 53.930 54.840 -0.271 0.000 0.818 104 L CB 1.644 43.567 42.059 -0.226 0.000 1.310 104 L HN 0.440 nan 8.230 nan 0.000 0.416 105 F N 0.446 120.459 119.950 0.105 0.000 2.539 105 F HA 0.508 5.044 4.527 0.015 0.000 0.328 105 F C 0.664 176.518 175.800 0.091 0.000 1.148 105 F CA -0.729 57.327 58.000 0.093 0.000 0.940 105 F CB 2.000 41.053 39.000 0.088 0.000 1.194 105 F HN 0.371 nan 8.300 nan 0.000 0.438 106 G N 2.437 111.374 108.800 0.228 0.000 2.320 106 G HA2 0.585 4.553 3.960 0.014 0.000 0.300 106 G HA3 0.585 4.553 3.960 0.014 0.000 0.300 106 G C -1.001 174.001 174.900 0.171 0.000 1.126 106 G CA -0.611 44.589 45.100 0.166 0.000 0.896 106 G HN 0.741 nan 8.290 nan 0.000 0.436 107 V N 0.052 120.059 119.914 0.155 0.000 3.087 107 V HA 0.646 4.775 4.120 0.014 0.000 0.306 107 V C -0.268 175.873 176.094 0.079 0.000 1.187 107 V CA -1.773 60.601 62.300 0.123 0.000 0.999 107 V CB 1.852 33.769 31.823 0.156 0.000 1.049 107 V HN 0.699 nan 8.190 nan 0.000 0.431 108 R N 1.461 121.982 120.500 0.035 0.000 2.643 108 R HA 0.268 4.616 4.340 0.014 0.000 0.270 108 R C 0.420 176.705 176.300 -0.024 0.000 1.061 108 R CA -0.437 55.665 56.100 0.005 0.000 1.107 108 R CB 0.483 30.773 30.300 -0.017 0.000 0.999 108 R HN 0.872 nan 8.270 nan 0.000 0.460 109 R N 0.745 121.230 120.500 -0.024 0.000 2.486 109 R HA -0.096 4.252 4.340 0.014 0.000 0.303 109 R C 0.846 177.033 176.300 -0.188 0.000 0.958 109 R CA 1.544 57.614 56.100 -0.051 0.000 1.077 109 R CB -0.125 30.161 30.300 -0.024 0.000 0.921 109 R HN 0.916 nan 8.270 nan 0.000 0.406 110 G N 3.437 111.995 108.800 -0.403 0.000 2.268 110 G HA2 -0.314 3.654 3.960 0.014 0.000 0.240 110 G HA3 -0.314 3.654 3.960 0.014 0.000 0.240 110 G C -0.001 174.289 174.900 -1.016 0.000 1.010 110 G CA 0.287 44.904 45.100 -0.805 0.000 0.618 110 G HN 0.731 nan 8.290 nan 0.000 0.516 111 D N 0.615 120.694 120.400 -0.536 0.000 2.441 111 D HA 0.348 4.997 4.640 0.014 0.000 0.243 111 D C 0.769 176.977 176.300 -0.153 0.000 1.257 111 D CA -0.245 53.579 54.000 -0.293 0.000 1.027 111 D CB -0.817 39.913 40.800 -0.116 0.000 1.084 111 D HN 0.542 nan 8.370 nan 0.000 0.514 112 Y N 1.741 121.977 120.300 -0.108 0.000 2.625 112 Y HA 0.205 4.762 4.550 0.012 0.000 0.285 112 Y C 1.952 177.757 175.900 -0.158 0.000 1.168 112 Y CA -0.776 57.221 58.100 -0.171 0.000 1.250 112 Y CB 0.338 38.674 38.460 -0.206 0.000 1.130 112 Y HN 0.174 nan 8.280 nan 0.000 0.526 113 R N 0.762 121.270 120.500 0.014 0.000 2.170 113 R HA -0.190 4.158 4.340 0.014 0.000 0.242 113 R C 1.199 177.485 176.300 -0.024 0.000 1.145 113 R CA 1.588 57.682 56.100 -0.009 0.000 0.984 113 R CB -0.042 30.252 30.300 -0.010 0.000 0.869 113 R HN 0.550 nan 8.270 nan 0.000 0.455 114 E N -0.280 119.893 120.200 -0.044 0.000 2.447 114 E HA 0.063 4.422 4.350 0.014 0.000 0.195 114 E C 0.169 176.622 176.600 -0.244 0.000 1.028 114 E CA 0.367 56.721 56.400 -0.076 0.000 0.876 114 E CB 0.551 30.249 29.700 -0.003 0.000 0.885 114 E HN 0.286 nan 8.360 nan 0.000 0.500 115 I N 1.434 121.817 120.570 -0.311 0.000 2.954 115 I HA 0.143 4.322 4.170 0.014 0.000 0.312 115 I C -1.954 173.989 176.117 -0.290 0.000 1.391 115 I CA -1.360 59.658 61.300 -0.469 0.000 0.906 115 I CB 1.043 38.545 38.000 -0.829 0.000 2.079 115 I HN -0.144 nan 8.210 nan 0.000 0.618 116 P HA -0.226 nan 4.420 nan 0.000 0.218 116 P C 1.815 179.065 177.300 -0.085 0.000 1.148 116 P CA 1.056 64.108 63.100 -0.080 0.000 0.822 116 P CB 0.595 32.270 31.700 -0.042 0.000 0.784 117 L N -0.333 120.839 121.223 -0.086 0.000 2.081 117 L HA -0.140 4.208 4.340 0.014 0.000 0.212 117 L C 2.293 179.119 176.870 -0.072 0.000 1.080 117 L CA 1.630 56.458 54.840 -0.021 0.000 0.754 117 L CB -1.742 40.370 42.059 0.089 0.000 0.893 117 L HN -0.133 nan 8.230 nan 0.000 0.433 118 L N -1.054 119.988 121.223 -0.302 0.000 2.265 118 L HA -0.135 4.213 4.340 0.014 0.000 0.215 118 L C 2.087 178.841 176.870 -0.193 0.000 1.117 118 L CA 1.607 56.164 54.840 -0.471 0.000 0.782 118 L CB -0.475 40.940 42.059 -1.074 0.000 0.914 118 L HN 0.333 nan 8.230 nan 0.000 0.441 119 L N -1.052 120.128 121.223 -0.073 0.000 2.375 119 L HA -0.002 4.346 4.340 0.014 0.000 0.215 119 L C 2.201 179.080 176.870 0.013 0.000 1.108 119 L CA 0.585 55.441 54.840 0.026 0.000 0.830 119 L CB -0.204 41.881 42.059 0.044 0.000 0.959 119 L HN 0.336 nan 8.230 nan 0.000 0.457 120 R N -0.499 120.001 120.500 0.001 0.000 2.397 120 R HA 0.214 4.563 4.340 0.014 0.000 0.241 120 R C 0.472 176.785 176.300 0.022 0.000 0.914 120 R CA -0.364 55.743 56.100 0.013 0.000 1.071 120 R CB -0.255 30.051 30.300 0.010 0.000 1.116 120 R HN 0.093 nan 8.270 nan 0.000 0.524 121 L N 2.371 123.607 121.223 0.021 0.000 2.593 121 L HA 0.016 4.364 4.340 0.014 0.000 0.287 121 L C 1.116 178.008 176.870 0.037 0.000 1.243 121 L CA 0.432 55.292 54.840 0.033 0.000 0.890 121 L CB 0.189 42.270 42.059 0.038 0.000 1.134 121 L HN 0.345 nan 8.230 nan 0.000 0.502 122 G N 3.515 112.341 108.800 0.044 0.000 2.553 122 G HA2 0.314 4.282 3.960 0.014 0.000 0.278 122 G HA3 0.314 4.282 3.960 0.014 0.000 0.278 122 G C -2.366 172.570 174.900 0.060 0.000 1.349 122 G CA -0.826 44.315 45.100 0.068 0.000 1.037 122 G HN 0.499 nan 8.290 nan 0.000 0.508 123 P HA 0.112 nan 4.420 nan 0.000 0.269 123 P C -0.520 176.779 177.300 -0.002 0.000 1.215 123 P CA -0.104 63.059 63.100 0.104 0.000 0.780 123 P CB 0.916 32.755 31.700 0.232 0.000 0.898 124 E N 3.733 123.923 120.200 -0.016 0.000 2.220 124 E HA 0.074 4.433 4.350 0.014 0.000 0.272 124 E C -1.527 174.966 176.600 -0.178 0.000 1.099 124 E CA -1.699 54.644 56.400 -0.096 0.000 0.907 124 E CB -0.123 29.547 29.700 -0.051 0.000 1.022 124 E HN 0.291 nan 8.360 nan 0.000 0.428 125 P HA -0.232 nan 4.420 nan 0.000 0.220 125 P C 0.163 177.308 177.300 -0.260 0.000 1.155 125 P CA 1.376 64.039 63.100 -0.728 0.000 0.880 125 P CB 0.150 31.456 31.700 -0.657 0.000 0.790 126 L N -1.451 119.671 121.223 -0.168 0.000 2.805 126 L HA 0.168 4.516 4.340 0.014 0.000 0.237 126 L C 0.851 177.710 176.870 -0.019 0.000 1.252 126 L CA -0.342 54.448 54.840 -0.085 0.000 1.064 126 L CB -0.640 41.351 42.059 -0.114 0.000 1.361 126 L HN 0.045 nan 8.230 nan 0.000 0.474 127 S N -2.974 112.748 115.700 0.036 0.000 2.677 127 S HA 0.369 4.847 4.470 0.014 0.000 0.304 127 S C 0.602 175.271 174.600 0.115 0.000 1.108 127 S CA -0.820 57.416 58.200 0.060 0.000 0.944 127 S CB 1.823 65.053 63.200 0.049 0.000 1.127 127 S HN 0.182 nan 8.310 nan 0.000 0.511 128 E N 0.588 120.841 120.200 0.087 0.000 2.268 128 E HA 0.037 4.395 4.350 0.014 0.000 0.195 128 E C 1.934 178.603 176.600 0.116 0.000 0.995 128 E CA 1.039 57.494 56.400 0.092 0.000 0.836 128 E CB -0.335 29.402 29.700 0.060 0.000 0.763 128 E HN 0.732 nan 8.360 nan 0.000 0.491 129 A N 0.898 123.794 122.820 0.127 0.000 2.066 129 A HA -0.055 4.273 4.320 0.014 0.000 0.218 129 A C 0.836 178.556 177.584 0.226 0.000 1.157 129 A CA 0.073 52.194 52.037 0.140 0.000 0.670 129 A CB -0.394 18.674 19.000 0.114 0.000 0.804 129 A HN 0.338 nan 8.150 nan 0.000 0.453 130 F N 1.308 121.309 119.950 0.084 0.000 2.494 130 F HA 0.472 5.016 4.527 0.028 0.000 0.351 130 F C 0.402 176.349 175.800 0.245 0.000 1.205 130 F CA -0.609 57.470 58.000 0.131 0.000 1.125 130 F CB -0.070 38.965 39.000 0.059 0.000 1.268 130 F HN 0.210 nan 8.300 nan 0.000 0.593 131 A N 5.771 128.583 122.820 -0.015 0.000 2.340 131 A HA 0.311 4.639 4.320 0.014 0.000 0.331 131 A C 0.127 177.559 177.584 -0.255 0.000 1.140 131 A CA -0.733 51.254 52.037 -0.084 0.000 0.801 131 A CB 0.627 19.626 19.000 -0.003 0.000 1.234 131 A HN 0.899 nan 8.150 nan 0.000 0.469 132 F N 2.696 122.278 119.950 -0.612 0.000 2.134 132 F HA -0.023 4.503 4.527 -0.001 0.000 0.299 132 F C -0.892 174.823 175.800 -0.141 0.000 1.097 132 F CA 2.266 59.877 58.000 -0.649 0.000 1.264 132 F CB -0.637 37.853 39.000 -0.850 0.000 1.001 132 F HN 0.440 nan 8.300 nan 0.000 0.479 133 P HA -0.159 nan 4.420 nan 0.000 0.214 133 P C 1.720 178.945 177.300 -0.126 0.000 1.163 133 P CA 2.410 65.450 63.100 -0.101 0.000 0.889 133 P CB -0.547 31.152 31.700 -0.001 0.000 0.790 134 G N -1.277 107.481 108.800 -0.070 0.000 2.421 134 G HA2 -0.286 3.682 3.960 0.014 0.000 0.216 134 G HA3 -0.286 3.682 3.960 0.014 0.000 0.216 134 G C 1.470 176.353 174.900 -0.027 0.000 1.171 134 G CA 0.448 45.531 45.100 -0.030 0.000 0.775 134 G HN 0.224 nan 8.290 nan 0.000 0.543 135 F N 0.392 120.238 119.950 -0.175 0.000 2.069 135 F HA -0.076 4.452 4.527 0.002 0.000 0.298 135 F C 2.219 177.925 175.800 -0.157 0.000 1.113 135 F CA 1.780 59.712 58.000 -0.113 0.000 1.214 135 F CB -0.219 38.690 39.000 -0.151 0.000 0.978 135 F HN 0.130 nan 8.300 nan 0.000 0.474 136 F N 1.705 121.254 119.950 -0.668 0.000 2.095 136 F HA -0.183 4.340 4.527 -0.007 0.000 0.298 136 F C 2.721 178.254 175.800 -0.445 0.000 1.104 136 F CA 2.161 59.724 58.000 -0.728 0.000 1.232 136 F CB -1.030 37.378 39.000 -0.987 0.000 0.987 136 F HN -0.027 nan 8.300 nan 0.000 0.475 137 R N 0.050 120.301 120.500 -0.414 0.000 2.091 137 R HA -0.125 4.223 4.340 0.014 0.000 0.238 137 R C 2.463 178.564 176.300 -0.332 0.000 1.136 137 R CA 1.652 57.514 56.100 -0.397 0.000 0.959 137 R CB -1.141 29.028 30.300 -0.219 0.000 0.856 137 R HN 0.436 nan 8.270 nan 0.000 0.437 138 G N 0.719 109.357 108.800 -0.271 0.000 2.432 138 G HA2 -0.199 3.769 3.960 0.014 0.000 0.219 138 G HA3 -0.199 3.769 3.960 0.014 0.000 0.219 138 G C 1.396 176.137 174.900 -0.265 0.000 1.135 138 G CA 0.697 45.671 45.100 -0.211 0.000 0.767 138 G HN 0.269 nan 8.290 nan 0.000 0.550 139 L N -0.373 120.616 121.223 -0.390 0.000 2.162 139 L HA 0.107 4.455 4.340 0.014 0.000 0.205 139 L C 2.631 179.330 176.870 -0.286 0.000 1.086 139 L CA 0.578 55.217 54.840 -0.336 0.000 0.778 139 L CB -0.220 41.608 42.059 -0.384 0.000 0.928 139 L HN -0.033 nan 8.230 nan 0.000 0.446 140 K N 0.736 120.894 120.400 -0.404 0.000 2.442 140 K HA -0.097 4.231 4.320 0.014 0.000 0.198 140 K C 1.364 177.824 176.600 -0.234 0.000 1.042 140 K CA 0.924 56.993 56.287 -0.363 0.000 0.958 140 K CB -0.025 32.143 32.500 -0.554 0.000 0.766 140 K HN 0.461 nan 8.250 nan 0.000 0.474 141 E N 0.077 120.154 120.200 -0.204 0.000 2.474 141 E HA 0.054 4.412 4.350 0.014 0.000 0.195 141 E C -0.413 176.125 176.600 -0.104 0.000 1.039 141 E CA -0.076 56.240 56.400 -0.140 0.000 0.881 141 E CB 0.596 30.221 29.700 -0.126 0.000 0.970 141 E HN -0.026 nan 8.360 nan 0.000 0.486 142 S N -0.034 115.602 115.700 -0.107 0.000 2.500 142 S HA 0.481 4.959 4.470 0.014 0.000 0.301 142 S C 0.241 174.805 174.600 -0.060 0.000 1.092 142 S CA -0.657 57.498 58.200 -0.075 0.000 1.030 142 S CB 1.881 65.039 63.200 -0.070 0.000 1.031 142 S HN 0.190 nan 8.310 nan 0.000 0.483 143 A N 2.196 124.991 122.820 -0.042 0.000 2.303 143 A HA 0.234 4.562 4.320 0.014 0.000 0.217 143 A C 0.874 178.447 177.584 -0.017 0.000 1.205 143 A CA 0.023 52.043 52.037 -0.029 0.000 0.875 143 A CB 0.104 19.090 19.000 -0.024 0.000 0.910 143 A HN 0.675 nan 8.150 nan 0.000 0.501 144 R N 0.589 121.078 120.500 -0.019 0.000 2.679 144 R HA 0.255 4.603 4.340 0.014 0.000 0.269 144 R C -2.585 173.712 176.300 -0.005 0.000 1.076 144 R CA -1.678 54.418 56.100 -0.007 0.000 1.160 144 R CB -0.186 30.109 30.300 -0.008 0.000 1.054 144 R HN 0.063 nan 8.270 nan 0.000 0.507 145 P HA -0.119 nan 4.420 nan 0.000 0.264 145 P C 0.640 177.930 177.300 -0.017 0.000 1.183 145 P CA 0.046 63.151 63.100 0.008 0.000 0.763 145 P CB 0.428 32.150 31.700 0.038 0.000 0.807 146 L N 5.059 126.264 121.223 -0.029 0.000 2.010 146 L HA -0.257 4.092 4.340 0.014 0.000 0.219 146 L C 2.162 179.020 176.870 -0.020 0.000 1.077 146 L CA 2.090 56.916 54.840 -0.024 0.000 0.773 146 L CB -0.967 41.079 42.059 -0.023 0.000 0.892 146 L HN 0.365 nan 8.230 nan 0.000 0.436 147 K N -1.128 119.232 120.400 -0.066 0.000 2.103 147 K HA -0.183 4.145 4.320 0.014 0.000 0.207 147 K C 1.952 178.547 176.600 -0.009 0.000 1.048 147 K CA 1.322 57.578 56.287 -0.051 0.000 0.930 147 K CB -0.245 32.180 32.500 -0.125 0.000 0.716 147 K HN 0.471 nan 8.250 nan 0.000 0.444 148 A N 0.821 123.636 122.820 -0.008 0.000 1.978 148 A HA -0.138 4.190 4.320 0.014 0.000 0.220 148 A C 1.928 179.520 177.584 0.013 0.000 1.170 148 A CA 1.161 53.202 52.037 0.007 0.000 0.636 148 A CB -0.389 18.616 19.000 0.008 0.000 0.810 148 A HN 0.301 nan 8.150 nan 0.000 0.448 149 L N -0.587 120.644 121.223 0.012 0.000 2.291 149 L HA 0.038 4.387 4.340 0.014 0.000 0.214 149 L C 2.183 179.093 176.870 0.066 0.000 1.120 149 L CA 1.027 55.880 54.840 0.021 0.000 0.799 149 L CB -0.322 41.730 42.059 -0.011 0.000 0.925 149 L HN 0.367 nan 8.230 nan 0.000 0.446 150 L N -1.997 119.272 121.223 0.077 0.000 2.313 150 L HA -0.116 4.233 4.340 0.014 0.000 0.214 150 L C 1.774 178.682 176.870 0.064 0.000 1.119 150 L CA 0.270 55.176 54.840 0.110 0.000 0.809 150 L CB -0.184 41.939 42.059 0.106 0.000 0.933 150 L HN 0.222 nan 8.230 nan 0.000 0.449 151 L N -0.891 120.355 121.223 0.039 0.000 2.477 151 L HA -0.017 4.332 4.340 0.014 0.000 0.220 151 L C 1.840 178.720 176.870 0.017 0.000 1.106 151 L CA 1.042 55.895 54.840 0.020 0.000 0.851 151 L CB -0.565 41.502 42.059 0.013 0.000 0.994 151 L HN 0.060 nan 8.230 nan 0.000 0.462 152 D N 0.340 120.755 120.400 0.026 0.000 2.116 152 D HA -0.224 4.424 4.640 0.014 0.000 0.193 152 D C 1.276 177.590 176.300 0.023 0.000 0.998 152 D CA 1.232 55.245 54.000 0.023 0.000 0.836 152 D CB 0.154 40.969 40.800 0.026 0.000 0.951 152 D HN 0.333 nan 8.370 nan 0.000 0.449 153 Q N -2.966 116.852 119.800 0.031 0.000 2.360 153 Q HA -0.255 4.093 4.340 0.014 0.000 0.192 153 Q C 1.221 177.242 176.000 0.036 0.000 0.615 153 Q CA 1.125 56.941 55.803 0.022 0.000 1.355 153 Q CB -1.204 27.541 28.738 0.011 0.000 1.324 153 Q HN 0.476 nan 8.270 nan 0.000 0.885 154 R N -0.334 120.194 120.500 0.046 0.000 2.254 154 R HA 0.127 4.475 4.340 0.014 0.000 0.195 154 R C 1.568 177.919 176.300 0.085 0.000 0.957 154 R CA 0.615 56.745 56.100 0.051 0.000 1.024 154 R CB 0.139 30.461 30.300 0.037 0.000 0.952 154 R HN 0.068 nan 8.270 nan 0.000 0.484 155 L N 0.298 121.588 121.223 0.112 0.000 2.388 155 L HA 0.354 4.702 4.340 0.014 0.000 0.209 155 L C 0.611 177.642 176.870 0.269 0.000 1.061 155 L CA 0.853 55.821 54.840 0.214 0.000 0.834 155 L CB 0.566 42.751 42.059 0.209 0.000 1.029 155 L HN 0.254 nan 8.230 nan 0.000 0.473 156 A N -0.050 122.841 122.820 0.118 0.000 2.855 156 A HA 0.773 5.101 4.320 0.014 0.000 0.313 156 A C -0.137 177.389 177.584 -0.097 0.000 1.173 156 A CA -0.357 51.642 52.037 -0.064 0.000 0.753 156 A CB 0.040 19.025 19.000 -0.025 0.000 1.200 156 A HN 0.071 nan 8.150 nan 0.000 0.442 157 A N 0.662 123.417 122.820 -0.109 0.000 2.498 157 A HA 0.505 4.833 4.320 0.014 0.000 0.239 157 A C 1.637 179.154 177.584 -0.111 0.000 1.068 157 A CA 1.010 53.003 52.037 -0.073 0.000 0.766 157 A CB -0.198 18.776 19.000 -0.044 0.000 1.003 157 A HN 2.623 nan 8.150 nan 0.000 0.497 158 G N 0.666 109.419 108.800 -0.077 0.000 2.199 158 G HA2 -0.185 3.783 3.960 0.014 0.000 0.254 158 G HA3 -0.185 3.783 3.960 0.014 0.000 0.254 158 G C 0.241 175.085 174.900 -0.094 0.000 0.982 158 G CA 0.182 45.223 45.100 -0.099 0.000 0.632 158 G HN 1.466 nan 8.290 nan 0.000 0.529 159 V N 1.212 121.080 119.914 -0.076 0.000 2.498 159 V HA 0.687 4.815 4.120 0.014 0.000 0.279 159 V C 1.130 177.219 176.094 -0.008 0.000 1.048 159 V CA 0.521 62.802 62.300 -0.032 0.000 0.967 159 V CB 1.137 32.943 31.823 -0.027 0.000 0.988 159 V HN 0.765 nan 8.190 nan 0.000 0.473 160 G N 2.592 111.400 108.800 0.013 0.000 3.209 160 G HA2 0.271 4.240 3.960 0.014 0.000 0.236 160 G HA3 0.271 4.240 3.960 0.014 0.000 0.236 160 G C 0.558 175.427 174.900 -0.051 0.000 1.329 160 G CA -0.449 44.636 45.100 -0.027 0.000 1.015 160 G HN 0.469 nan 8.290 nan 0.000 0.571 161 N N -0.506 118.149 118.700 -0.075 0.000 2.043 161 N HA -0.122 4.627 4.740 0.014 0.000 0.193 161 N C 2.317 177.715 175.510 -0.187 0.000 1.037 161 N CA 1.187 54.209 53.050 -0.047 0.000 0.851 161 N CB -0.219 38.298 38.487 0.051 0.000 1.027 161 N HN 0.461 nan 8.380 nan 0.000 0.422 162 I N 0.194 120.421 120.570 -0.571 0.000 2.091 162 I HA -0.318 3.861 4.170 0.014 0.000 0.239 162 I C 1.844 177.517 176.117 -0.739 0.000 1.061 162 I CA 1.528 62.194 61.300 -1.057 0.000 1.317 162 I CB -0.499 36.628 38.000 -1.455 0.000 1.031 162 I HN 0.142 nan 8.210 nan 0.000 0.401 163 Y N 0.407 120.577 120.300 -0.217 0.000 2.439 163 Y HA -0.037 4.521 4.550 0.014 0.000 0.292 163 Y C 2.522 178.389 175.900 -0.056 0.000 1.130 163 Y CA 0.613 58.634 58.100 -0.132 0.000 1.254 163 Y CB -0.464 37.892 38.460 -0.173 0.000 1.000 163 Y HN 0.128 nan 8.280 nan 0.000 0.554 164 A N 0.418 123.259 122.820 0.035 0.000 1.855 164 A HA -0.172 4.157 4.320 0.014 0.000 0.215 164 A C 1.766 179.390 177.584 0.067 0.000 1.191 164 A CA 1.940 54.010 52.037 0.056 0.000 0.613 164 A CB -0.699 18.322 19.000 0.035 0.000 0.829 164 A HN 0.285 nan 8.150 nan 0.000 0.442 165 D N -0.044 120.392 120.400 0.059 0.000 2.104 165 D HA -0.140 4.509 4.640 0.014 0.000 0.194 165 D C 1.953 178.342 176.300 0.148 0.000 0.994 165 D CA 1.415 55.490 54.000 0.124 0.000 0.830 165 D CB -0.253 40.672 40.800 0.209 0.000 0.959 165 D HN 0.405 nan 8.370 nan 0.000 0.452 166 E N 0.299 120.555 120.200 0.092 0.000 2.106 166 E HA -0.079 4.279 4.350 0.014 0.000 0.192 166 E C 2.066 178.808 176.600 0.237 0.000 0.984 166 E CA 0.830 57.332 56.400 0.169 0.000 0.806 166 E CB -0.262 29.532 29.700 0.157 0.000 0.750 166 E HN 0.246 nan 8.360 nan 0.000 0.458 167 A N 1.128 124.057 122.820 0.181 0.000 1.898 167 A HA -0.103 4.225 4.320 0.014 0.000 0.216 167 A C 2.381 180.053 177.584 0.147 0.000 1.181 167 A CA 0.903 53.032 52.037 0.155 0.000 0.620 167 A CB -0.672 18.398 19.000 0.117 0.000 0.819 167 A HN 0.169 nan 8.150 nan 0.000 0.442 168 L N -1.982 119.329 121.223 0.146 0.000 2.083 168 L HA -0.162 4.186 4.340 0.014 0.000 0.209 168 L C 2.467 179.424 176.870 0.144 0.000 1.083 168 L CA 1.604 56.518 54.840 0.123 0.000 0.752 168 L CB -0.485 41.625 42.059 0.084 0.000 0.899 168 L HN 0.540 nan 8.230 nan 0.000 0.433 169 F N 0.671 120.676 119.950 0.092 0.000 2.163 169 F HA -0.169 4.367 4.527 0.014 0.000 0.297 169 F C 2.771 178.623 175.800 0.087 0.000 1.094 169 F CA 1.380 59.440 58.000 0.099 0.000 1.290 169 F CB -0.227 38.833 39.000 0.100 0.000 1.017 169 F HN -0.161 nan 8.300 nan 0.000 0.483 170 R N 0.350 120.900 120.500 0.083 0.000 2.105 170 R HA -0.118 4.230 4.340 0.014 0.000 0.239 170 R C 1.997 178.235 176.300 -0.102 0.000 1.135 170 R CA 1.331 57.420 56.100 -0.018 0.000 0.967 170 R CB -0.553 29.826 30.300 0.131 0.000 0.861 170 R HN 0.356 nan 8.270 nan 0.000 0.442 171 A N 0.342 123.140 122.820 -0.037 0.000 2.251 171 A HA 0.106 4.434 4.320 0.014 0.000 0.209 171 A C 0.006 177.557 177.584 -0.055 0.000 1.187 171 A CA -0.087 51.940 52.037 -0.017 0.000 0.823 171 A CB 0.166 19.199 19.000 0.055 0.000 0.846 171 A HN 0.307 nan 8.150 nan 0.000 0.486 172 R N -1.326 119.088 120.500 -0.142 0.000 3.264 172 R HA -0.157 4.191 4.340 0.014 0.000 0.251 172 R C -1.012 175.275 176.300 -0.021 0.000 0.971 172 R CA 0.705 56.726 56.100 -0.133 0.000 0.658 172 R CB -2.741 27.476 30.300 -0.138 0.000 1.095 172 R HN 0.548 nan 8.270 nan 0.000 0.443 173 L N -0.467 120.765 121.223 0.015 0.000 2.370 173 L HA 0.407 4.756 4.340 0.014 0.000 0.266 173 L C 0.826 177.711 176.870 0.026 0.000 1.002 173 L CA -0.806 54.055 54.840 0.035 0.000 0.818 173 L CB 2.127 44.215 42.059 0.049 0.000 1.325 173 L HN 0.104 nan 8.230 nan 0.000 0.418 174 S N 1.940 117.647 115.700 0.012 0.000 2.531 174 S HA 0.213 4.691 4.470 0.014 0.000 0.279 174 S C -1.759 172.721 174.600 -0.200 0.000 1.305 174 S CA -0.966 57.205 58.200 -0.050 0.000 1.058 174 S CB 0.951 64.163 63.200 0.021 0.000 0.899 174 S HN 0.374 nan 8.310 nan 0.000 0.493 175 P HA 0.078 nan 4.420 nan 0.000 0.225 175 P C 0.298 177.175 177.300 -0.705 0.000 1.156 175 P CA 0.923 63.613 63.100 -0.684 0.000 0.787 175 P CB 0.043 31.105 31.700 -1.063 0.000 0.802 176 F N -0.296 119.564 119.950 -0.150 0.000 2.754 176 F HA 0.145 4.681 4.527 0.015 0.000 0.297 176 F C 1.441 177.199 175.800 -0.069 0.000 1.122 176 F CA -0.555 57.373 58.000 -0.121 0.000 1.400 176 F CB -0.510 38.383 39.000 -0.177 0.000 1.117 176 F HN -0.205 nan 8.300 nan 0.000 0.587 177 R N 1.700 122.233 120.500 0.056 0.000 2.641 177 R HA 0.293 4.642 4.340 0.014 0.000 0.269 177 R C -2.836 173.478 176.300 0.023 0.000 1.074 177 R CA -1.758 54.370 56.100 0.046 0.000 1.133 177 R CB -0.742 29.580 30.300 0.036 0.000 1.029 177 R HN -0.124 nan 8.270 nan 0.000 0.488 178 P HA -0.071 nan 4.420 nan 0.000 0.265 178 P C 0.041 177.337 177.300 -0.006 0.000 1.193 178 P CA 0.568 63.670 63.100 0.004 0.000 0.765 178 P CB 0.907 32.608 31.700 0.002 0.000 0.823 179 A N 5.285 128.092 122.820 -0.022 0.000 1.940 179 A HA -0.247 4.081 4.320 0.014 0.000 0.219 179 A C 1.947 179.502 177.584 -0.049 0.000 1.176 179 A CA 1.716 53.731 52.037 -0.038 0.000 0.631 179 A CB -0.852 18.110 19.000 -0.063 0.000 0.814 179 A HN 0.670 nan 8.150 nan 0.000 0.446 180 R N 0.253 120.718 120.500 -0.058 0.000 2.189 180 R HA -0.040 4.308 4.340 0.014 0.000 0.218 180 R C 1.919 178.204 176.300 -0.026 0.000 1.074 180 R CA 1.530 57.587 56.100 -0.072 0.000 0.991 180 R CB -0.819 29.433 30.300 -0.080 0.000 0.883 180 R HN 0.510 nan 8.270 nan 0.000 0.457 181 S N 1.038 116.736 115.700 -0.003 0.000 2.474 181 S HA -0.010 4.468 4.470 0.014 0.000 0.235 181 S C 1.011 175.640 174.600 0.048 0.000 0.997 181 S CA 0.119 58.331 58.200 0.020 0.000 0.949 181 S CB -0.360 62.852 63.200 0.021 0.000 0.766 181 S HN 0.243 nan 8.310 nan 0.000 0.517 182 L N 2.990 124.252 121.223 0.064 0.000 2.456 182 L HA 0.215 4.563 4.340 0.014 0.000 0.272 182 L C 1.179 178.156 176.870 0.179 0.000 1.189 182 L CA -0.286 54.623 54.840 0.115 0.000 0.846 182 L CB 0.583 42.725 42.059 0.139 0.000 1.111 182 L HN 0.372 nan 8.230 nan 0.000 0.475 183 T N -1.694 112.950 114.554 0.151 0.000 2.824 183 T HA 0.087 4.446 4.350 0.014 0.000 0.277 183 T C 0.859 175.644 174.700 0.142 0.000 0.975 183 T CA -0.659 61.533 62.100 0.154 0.000 0.966 183 T CB 1.367 70.282 68.868 0.079 0.000 1.054 183 T HN 0.717 nan 8.240 nan 0.000 0.533 184 E N -0.362 119.846 120.200 0.014 0.000 2.150 184 E HA -0.177 4.182 4.350 0.014 0.000 0.193 184 E C 1.949 178.450 176.600 -0.166 0.000 0.985 184 E CA 0.724 56.897 56.400 -0.379 0.000 0.814 184 E CB 0.012 29.446 29.700 -0.442 0.000 0.752 184 E HN 0.732 nan 8.360 nan 0.000 0.466 185 E N 0.994 121.146 120.200 -0.079 0.000 2.107 185 E HA -0.204 4.154 4.350 0.014 0.000 0.191 185 E C 1.636 178.232 176.600 -0.006 0.000 0.982 185 E CA 1.084 57.443 56.400 -0.068 0.000 0.809 185 E CB 0.082 29.756 29.700 -0.044 0.000 0.756 185 E HN 0.388 nan 8.360 nan 0.000 0.459 186 E N 0.117 120.342 120.200 0.042 0.000 2.072 186 E HA -0.125 4.234 4.350 0.014 0.000 0.191 186 E C 2.026 178.723 176.600 0.161 0.000 0.985 186 E CA 0.933 57.385 56.400 0.086 0.000 0.801 186 E CB -0.097 29.657 29.700 0.091 0.000 0.750 186 E HN 0.287 nan 8.360 nan 0.000 0.452 187 A N 1.427 124.374 122.820 0.212 0.000 1.933 187 A HA -0.171 4.158 4.320 0.014 0.000 0.218 187 A C 2.040 179.973 177.584 0.582 0.000 1.175 187 A CA 1.083 53.366 52.037 0.409 0.000 0.628 187 A CB -0.316 18.909 19.000 0.375 0.000 0.814 187 A HN 0.063 nan 8.150 nan 0.000 0.444 188 R N -0.792 119.873 120.500 0.274 0.000 2.115 188 R HA -0.047 4.301 4.340 0.014 0.000 0.230 188 R C 2.390 178.753 176.300 0.106 0.000 1.111 188 R CA 1.135 57.214 56.100 -0.036 0.000 0.976 188 R CB -0.254 29.772 30.300 -0.456 0.000 0.870 188 R HN 0.488 nan 8.270 nan 0.000 0.445 189 R N 0.335 120.897 120.500 0.103 0.000 2.075 189 R HA -0.105 4.244 4.340 0.014 0.000 0.232 189 R C 2.256 178.639 176.300 0.138 0.000 1.126 189 R CA 0.903 57.055 56.100 0.086 0.000 0.963 189 R CB -0.447 29.885 30.300 0.055 0.000 0.858 189 R HN 0.100 nan 8.270 nan 0.000 0.435 190 L N 0.320 121.677 121.223 0.224 0.000 2.083 190 L HA -0.184 4.164 4.340 0.014 0.000 0.209 190 L C 2.096 179.095 176.870 0.214 0.000 1.083 190 L CA 1.601 56.593 54.840 0.253 0.000 0.752 190 L CB -0.754 41.530 42.059 0.375 0.000 0.899 190 L HN 0.110 nan 8.230 nan 0.000 0.433 191 Y N 0.327 120.699 120.300 0.120 0.000 2.145 191 Y HA -0.266 4.302 4.550 0.030 0.000 0.286 191 Y C 2.922 178.791 175.900 -0.052 0.000 1.145 191 Y CA 2.336 60.356 58.100 -0.134 0.000 1.148 191 Y CB -0.235 38.242 38.460 0.028 0.000 0.981 191 Y HN 0.204 nan 8.280 nan 0.000 0.507 192 R N 0.122 120.640 120.500 0.030 0.000 2.075 192 R HA -0.099 4.250 4.340 0.014 0.000 0.232 192 R C 2.375 178.639 176.300 -0.060 0.000 1.126 192 R CA 1.216 57.282 56.100 -0.056 0.000 0.963 192 R CB -0.566 29.752 30.300 0.030 0.000 0.858 192 R HN 0.432 nan 8.270 nan 0.000 0.435 193 A N 1.243 124.064 122.820 0.000 0.000 1.902 193 A HA -0.174 4.154 4.320 0.014 0.000 0.217 193 A C 2.026 179.615 177.584 0.007 0.000 1.181 193 A CA 1.222 53.274 52.037 0.025 0.000 0.623 193 A CB -0.662 18.373 19.000 0.059 0.000 0.818 193 A HN 0.370 nan 8.150 nan 0.000 0.443 194 L N 0.163 121.374 121.223 -0.021 0.000 2.012 194 L HA -0.176 4.172 4.340 0.014 0.000 0.210 194 L C 2.536 179.334 176.870 -0.119 0.000 1.073 194 L CA 2.056 56.867 54.840 -0.049 0.000 0.748 194 L CB -0.603 41.417 42.059 -0.065 0.000 0.891 194 L HN 0.385 nan 8.230 nan 0.000 0.431 195 R N -0.634 119.765 120.500 -0.169 0.000 2.092 195 R HA -0.128 4.220 4.340 0.014 0.000 0.231 195 R C 2.071 178.294 176.300 -0.128 0.000 1.119 195 R CA 1.547 57.540 56.100 -0.179 0.000 0.970 195 R CB -0.419 29.741 30.300 -0.234 0.000 0.864 195 R HN 0.542 nan 8.270 nan 0.000 0.440 196 E N 0.486 120.638 120.200 -0.080 0.000 2.072 196 E HA -0.120 4.238 4.350 0.014 0.000 0.191 196 E C 2.119 178.711 176.600 -0.013 0.000 0.985 196 E CA 1.195 57.577 56.400 -0.030 0.000 0.801 196 E CB -0.006 29.702 29.700 0.013 0.000 0.750 196 E HN 0.065 nan 8.360 nan 0.000 0.452 197 V N 1.720 121.639 119.914 0.008 0.000 2.343 197 V HA -0.254 3.874 4.120 0.014 0.000 0.247 197 V C 2.322 178.266 176.094 -0.250 0.000 1.051 197 V CA 1.469 63.791 62.300 0.037 0.000 1.036 197 V CB -0.449 31.468 31.823 0.157 0.000 0.654 197 V HN 0.253 nan 8.190 nan 0.000 0.451 198 L N 0.002 121.048 121.223 -0.294 0.000 2.027 198 L HA -0.137 4.211 4.340 0.014 0.000 0.206 198 L C 2.774 179.415 176.870 -0.382 0.000 1.074 198 L CA 1.593 56.146 54.840 -0.478 0.000 0.745 198 L CB -0.865 40.958 42.059 -0.393 0.000 0.898 198 L HN 0.356 nan 8.230 nan 0.000 0.433 199 A N -0.050 122.631 122.820 -0.232 0.000 1.908 199 A HA -0.236 4.092 4.320 0.014 0.000 0.218 199 A C 2.163 179.669 177.584 -0.131 0.000 1.181 199 A CA 1.810 53.754 52.037 -0.156 0.000 0.627 199 A CB -0.457 18.487 19.000 -0.094 0.000 0.818 199 A HN 0.458 nan 8.150 nan 0.000 0.445 200 E N -0.421 119.719 120.200 -0.101 0.000 2.072 200 E HA -0.075 4.284 4.350 0.014 0.000 0.191 200 E C 2.349 178.893 176.600 -0.094 0.000 0.985 200 E CA 0.873 57.286 56.400 0.021 0.000 0.801 200 E CB -0.289 29.563 29.700 0.254 0.000 0.750 200 E HN 0.612 nan 8.360 nan 0.000 0.452 201 A N 0.916 123.376 122.820 -0.600 0.000 1.940 201 A HA -0.162 4.166 4.320 0.014 0.000 0.219 201 A C 2.477 179.871 177.584 -0.315 0.000 1.176 201 A CA 1.217 52.752 52.037 -0.838 0.000 0.631 201 A CB -0.647 17.608 19.000 -1.242 0.000 0.814 201 A HN 0.119 nan 8.150 nan 0.000 0.446 202 V N -0.078 119.664 119.914 -0.286 0.000 2.307 202 V HA -0.267 3.862 4.120 0.014 0.000 0.245 202 V C 2.514 178.571 176.094 -0.060 0.000 1.045 202 V CA 2.247 64.449 62.300 -0.162 0.000 1.024 202 V CB -0.703 31.023 31.823 -0.162 0.000 0.651 202 V HN 0.767 nan 8.190 nan 0.000 0.449 203 E N -0.081 120.096 120.200 -0.037 0.000 2.085 203 E HA -0.248 4.110 4.350 0.014 0.000 0.194 203 E C 1.706 178.339 176.600 0.055 0.000 0.994 203 E CA 1.363 57.772 56.400 0.015 0.000 0.801 203 E CB -0.039 29.681 29.700 0.033 0.000 0.743 203 E HN 0.437 nan 8.360 nan 0.000 0.453 204 L N -0.138 121.145 121.223 0.101 0.000 2.612 204 L HA 0.203 4.551 4.340 0.014 0.000 0.230 204 L C 1.176 178.130 176.870 0.139 0.000 1.140 204 L CA 1.007 55.934 54.840 0.146 0.000 0.896 204 L CB 0.259 42.474 42.059 0.260 0.000 1.065 204 L HN 0.303 nan 8.230 nan 0.000 0.447 205 G N -0.872 107.988 108.800 0.101 0.000 2.198 205 G HA2 0.034 4.002 3.960 0.014 0.000 0.257 205 G HA3 0.034 4.002 3.960 0.014 0.000 0.257 205 G C 0.776 175.807 174.900 0.219 0.000 1.042 205 G CA 0.266 45.446 45.100 0.132 0.000 0.791 205 G HN 0.916 nan 8.290 nan 0.000 0.502 206 G N -1.747 107.135 108.800 0.135 0.000 2.796 206 G HA2 0.280 4.248 3.960 0.014 0.000 0.571 206 G HA3 0.280 4.248 3.960 0.014 0.000 0.571 206 G C -0.126 174.948 174.900 0.291 0.000 1.370 206 G CA 0.142 45.313 45.100 0.119 0.000 0.856 206 G HN 1.676 nan 8.290 nan 0.000 0.538 207 S N 0.030 115.873 115.700 0.240 0.000 2.456 207 S HA 0.692 5.170 4.470 0.014 0.000 0.316 207 S C 0.090 174.880 174.600 0.317 0.000 1.089 207 S CA -0.240 58.141 58.200 0.302 0.000 1.101 207 S CB 1.774 65.203 63.200 0.383 0.000 0.995 207 S HN 0.864 nan 8.310 nan 0.000 0.468 208 T N 4.766 119.485 114.554 0.275 0.000 2.781 208 T HA 0.391 4.749 4.350 0.014 0.000 0.305 208 T C 0.642 175.425 174.700 0.139 0.000 1.001 208 T CA -0.399 61.848 62.100 0.245 0.000 0.950 208 T CB 0.012 68.966 68.868 0.143 0.000 0.955 208 T HN 0.361 nan 8.240 nan 0.000 0.471 209 L N 1.400 122.719 121.223 0.159 0.000 2.553 209 L HA 0.246 4.595 4.340 0.014 0.000 0.185 209 L C 2.292 179.218 176.870 0.094 0.000 1.137 209 L CA -0.354 54.574 54.840 0.147 0.000 0.919 209 L CB -0.229 41.944 42.059 0.191 0.000 1.560 209 L HN 0.540 nan 8.230 nan 0.000 0.515 210 S N -0.159 115.592 115.700 0.085 0.000 2.371 210 S HA -0.155 4.323 4.470 0.014 0.000 0.224 210 S C 1.392 176.021 174.600 0.049 0.000 1.029 210 S CA 1.385 59.616 58.200 0.051 0.000 0.978 210 S CB -0.458 62.765 63.200 0.039 0.000 0.833 210 S HN 0.847 nan 8.310 nan 0.000 0.466 211 D N 0.200 120.638 120.400 0.063 0.000 2.351 211 D HA -0.105 4.544 4.640 0.014 0.000 0.216 211 D C 1.015 177.348 176.300 0.054 0.000 0.968 211 D CA 0.902 54.936 54.000 0.056 0.000 0.899 211 D CB -0.729 40.109 40.800 0.063 0.000 0.907 211 D HN 0.421 nan 8.370 nan 0.000 0.514 212 Q N -1.179 118.657 119.800 0.061 0.000 2.468 212 Q HA -0.293 4.055 4.340 0.014 0.000 0.256 212 Q C 1.123 177.158 176.000 0.059 0.000 0.984 212 Q CA 0.856 56.688 55.803 0.049 0.000 1.110 212 Q CB -2.087 26.664 28.738 0.022 0.000 1.527 212 Q HN 0.287 nan 8.270 nan 0.000 0.535 213 S N -1.414 114.341 115.700 0.092 0.000 2.356 213 S HA -0.142 4.336 4.470 0.014 0.000 0.223 213 S C 0.453 175.140 174.600 0.146 0.000 1.032 213 S CA 1.010 59.276 58.200 0.110 0.000 1.005 213 S CB -0.072 63.190 63.200 0.104 0.000 0.867 213 S HN 0.557 nan 8.310 nan 0.000 0.449 214 Y N 2.409 122.733 120.300 0.040 0.000 2.304 214 Y HA 0.606 5.165 4.550 0.015 0.000 0.328 214 Y C 0.029 175.950 175.900 0.034 0.000 1.123 214 Y CA -0.559 57.565 58.100 0.039 0.000 1.218 214 Y CB 0.485 38.971 38.460 0.043 0.000 1.207 214 Y HN 0.143 nan 8.280 nan 0.000 0.495 215 R N 4.299 124.300 120.500 -0.831 0.000 2.643 215 R HA 0.221 4.569 4.340 0.014 0.000 0.269 215 R C -1.026 174.839 176.300 -0.723 0.000 1.037 215 R CA -1.057 54.602 56.100 -0.734 0.000 0.894 215 R CB 2.133 32.248 30.300 -0.309 0.000 1.238 215 R HN 0.747 nan 8.270 nan 0.000 0.459 216 Q N 1.619 121.120 119.800 -0.498 0.000 2.535 216 Q HA 0.052 4.400 4.340 0.014 0.000 0.228 216 Q C -1.608 174.349 176.000 -0.071 0.000 1.062 216 Q CA -1.342 54.349 55.803 -0.187 0.000 0.967 216 Q CB 0.374 29.067 28.738 -0.075 0.000 1.273 216 Q HN 0.257 nan 8.270 nan 0.000 0.554 217 P HA -0.239 nan 4.420 nan 0.000 0.216 217 P C 0.328 177.654 177.300 0.043 0.000 1.157 217 P CA 1.892 65.040 63.100 0.079 0.000 0.880 217 P CB 0.013 31.783 31.700 0.116 0.000 0.791 218 D N -2.434 117.978 120.400 0.020 0.000 2.348 218 D HA 0.018 4.667 4.640 0.014 0.000 0.216 218 D C 1.457 177.744 176.300 -0.021 0.000 0.970 218 D CA 1.245 55.250 54.000 0.009 0.000 0.889 218 D CB -0.854 39.951 40.800 0.008 0.000 0.912 218 D HN 0.299 nan 8.370 nan 0.000 0.524 219 G N -0.663 108.106 108.800 -0.053 0.000 2.253 219 G HA2 -0.214 3.755 3.960 0.014 0.000 0.209 219 G HA3 -0.214 3.755 3.960 0.014 0.000 0.209 219 G C 0.107 174.951 174.900 -0.093 0.000 0.997 219 G CA -0.044 45.006 45.100 -0.083 0.000 0.640 219 G HN 0.348 nan 8.290 nan 0.000 0.496 220 L N 3.348 124.525 121.223 -0.076 0.000 2.453 220 L HA 0.349 4.697 4.340 0.014 0.000 0.272 220 L C -1.138 175.669 176.870 -0.106 0.000 1.182 220 L CA -1.619 53.180 54.840 -0.067 0.000 0.858 220 L CB 0.447 42.484 42.059 -0.036 0.000 1.120 220 L HN 0.087 nan 8.230 nan 0.000 0.474 221 P HA 0.112 nan 4.420 nan 0.000 0.274 221 P C -0.087 177.201 177.300 -0.019 0.000 1.246 221 P CA -0.329 62.720 63.100 -0.086 0.000 0.795 221 P CB 0.827 32.504 31.700 -0.038 0.000 1.006 222 G N -0.664 108.176 108.800 0.066 0.000 2.588 222 G HA2 0.421 4.389 3.960 0.014 0.000 0.278 222 G HA3 0.421 4.389 3.960 0.014 0.000 0.278 222 G C 0.589 175.567 174.900 0.129 0.000 1.307 222 G CA -0.178 45.038 45.100 0.193 0.000 1.016 222 G HN 0.611 nan 8.290 nan 0.000 0.503 223 G N -1.969 106.922 108.800 0.151 0.000 4.165 223 G HA2 0.218 4.186 3.960 0.014 0.000 0.287 223 G HA3 0.218 4.186 3.960 0.014 0.000 0.287 223 G C 0.525 175.489 174.900 0.107 0.000 1.019 223 G CA -0.062 45.093 45.100 0.092 0.000 0.806 223 G HN 0.429 nan 8.290 nan 0.000 0.447 224 F N 1.682 121.642 119.950 0.017 0.000 2.664 224 F HA 0.044 4.579 4.527 0.015 0.000 0.296 224 F C 2.720 178.415 175.800 -0.174 0.000 1.125 224 F CA 0.970 58.984 58.000 0.024 0.000 1.444 224 F CB 0.436 39.532 39.000 0.161 0.000 1.114 224 F HN 0.226 nan 8.300 nan 0.000 0.576 225 Q N 0.145 119.719 119.800 -0.377 0.000 2.368 225 Q HA -0.201 4.147 4.340 0.014 0.000 0.210 225 Q C 1.662 177.274 176.000 -0.646 0.000 0.982 225 Q CA 1.879 57.075 55.803 -1.012 0.000 0.884 225 Q CB -1.789 26.659 28.738 -0.484 0.000 0.933 225 Q HN 0.524 nan 8.270 nan 0.000 0.460 226 T N -1.850 112.477 114.554 -0.377 0.000 3.055 226 T HA 0.082 4.441 4.350 0.014 0.000 0.265 226 T C 1.618 176.154 174.700 -0.275 0.000 1.111 226 T CA 0.224 62.175 62.100 -0.247 0.000 1.118 226 T CB 0.081 68.859 68.868 -0.150 0.000 0.909 226 T HN 0.143 nan 8.240 nan 0.000 0.501 227 R N 0.479 120.703 120.500 -0.461 0.000 2.312 227 R HA 0.211 4.560 4.340 0.014 0.000 0.205 227 R C 0.169 176.273 176.300 -0.327 0.000 0.904 227 R CA -0.082 55.735 56.100 -0.471 0.000 1.052 227 R CB -0.415 29.383 30.300 -0.838 0.000 1.014 227 R HN 0.668 nan 8.270 nan 0.000 0.503 228 H N -0.214 118.623 119.070 -0.387 0.000 3.004 228 H HA 0.072 4.637 4.556 0.014 0.000 0.316 228 H C 0.905 176.116 175.328 -0.196 0.000 1.014 228 H CA -0.031 55.888 56.048 -0.215 0.000 1.454 228 H CB 1.271 30.964 29.762 -0.115 0.000 1.472 228 H HN 0.128 nan 8.280 nan 0.000 0.571 229 A N 3.702 126.452 122.820 -0.117 0.000 1.973 229 A HA -0.015 4.313 4.320 0.014 0.000 0.210 229 A C 1.834 179.151 177.584 -0.444 0.000 1.200 229 A CA 1.054 52.873 52.037 -0.363 0.000 0.707 229 A CB 0.179 18.774 19.000 -0.675 0.000 0.862 229 A HN 0.572 nan 8.150 nan 0.000 0.461 230 V N -5.640 114.077 119.914 -0.329 0.000 3.305 230 V HA 0.311 4.439 4.120 0.014 0.000 0.247 230 V C 0.800 176.769 176.094 -0.208 0.000 1.426 230 V CA -0.230 61.935 62.300 -0.226 0.000 1.162 230 V CB -1.067 30.670 31.823 -0.144 0.000 0.961 230 V HN 0.278 nan 8.190 nan 0.000 0.449 231 Y N 3.535 123.614 120.300 -0.368 0.000 2.620 231 Y HA 0.466 5.024 4.550 0.014 0.000 0.330 231 Y C 1.474 176.998 175.900 -0.626 0.000 1.186 231 Y CA 1.412 59.089 58.100 -0.704 0.000 1.467 231 Y CB 0.579 38.655 38.460 -0.640 0.000 1.262 231 Y HN 0.639 nan 8.280 nan 0.000 0.550 232 G N 5.164 112.846 108.800 -1.864 0.000 2.166 232 G HA2 -0.352 3.617 3.960 0.014 0.000 0.260 232 G HA3 -0.352 3.617 3.960 0.014 0.000 0.260 232 G C 0.742 175.480 174.900 -0.269 0.000 0.986 232 G CA 0.565 45.217 45.100 -0.748 0.000 0.683 232 G HN 0.714 nan 8.290 nan 0.000 0.527 233 R N 0.163 120.533 120.500 -0.216 0.000 2.652 233 R HA 0.209 4.557 4.340 0.014 0.000 0.372 233 R C 0.539 176.826 176.300 -0.022 0.000 1.104 233 R CA -0.256 55.793 56.100 -0.084 0.000 1.072 233 R CB 0.536 30.774 30.300 -0.102 0.000 1.367 233 R HN 0.608 nan 8.270 nan 0.000 0.577 234 E N 0.660 120.892 120.200 0.054 0.000 2.585 234 E HA -0.056 4.302 4.350 0.014 0.000 0.252 234 E C 0.768 177.344 176.600 -0.040 0.000 0.981 234 E CA 1.182 57.582 56.400 0.001 0.000 0.943 234 E CB 0.283 29.965 29.700 -0.030 0.000 0.923 234 E HN 0.515 nan 8.360 nan 0.000 0.486 235 G N 3.958 112.721 108.800 -0.062 0.000 2.268 235 G HA2 -0.233 3.735 3.960 0.014 0.000 0.240 235 G HA3 -0.233 3.735 3.960 0.014 0.000 0.240 235 G C 0.128 174.998 174.900 -0.051 0.000 1.010 235 G CA 0.138 45.205 45.100 -0.055 0.000 0.618 235 G HN 0.442 nan 8.290 nan 0.000 0.516 236 L N 1.375 122.565 121.223 -0.054 0.000 2.456 236 L HA 0.452 4.800 4.340 0.014 0.000 0.257 236 L C -1.896 174.938 176.870 -0.059 0.000 1.162 236 L CA -1.647 53.161 54.840 -0.052 0.000 0.808 236 L CB -0.099 41.927 42.059 -0.055 0.000 1.136 236 L HN -0.074 nan 8.230 nan 0.000 0.466 237 P HA 0.047 nan 4.420 nan 0.000 0.271 237 P C -0.285 176.982 177.300 -0.056 0.000 1.220 237 P CA -0.485 62.589 63.100 -0.043 0.000 0.768 237 P CB 0.410 32.093 31.700 -0.028 0.000 0.848 238 C N 7.228 126.500 119.300 -0.046 0.000 2.634 238 C HA 0.123 4.591 4.460 0.014 0.000 0.417 238 C C -0.651 174.331 174.990 -0.014 0.000 1.334 238 C CA -1.176 57.812 59.018 -0.052 0.000 1.829 238 C CB -0.508 27.255 27.740 0.039 0.000 2.665 238 C HN 0.560 nan 8.230 nan 0.000 0.614 239 P HA 0.077 nan 4.420 nan 0.000 0.241 239 P C 0.678 178.043 177.300 0.108 0.000 1.191 239 P CA 1.523 64.640 63.100 0.027 0.000 0.771 239 P CB 0.110 31.809 31.700 -0.002 0.000 0.929 240 A N -0.117 122.816 122.820 0.188 0.000 1.993 240 A HA 0.070 4.398 4.320 0.014 0.000 0.207 240 A C 2.064 179.714 177.584 0.109 0.000 1.224 240 A CA 1.053 53.195 52.037 0.175 0.000 0.749 240 A CB -0.786 18.363 19.000 0.248 0.000 0.884 240 A HN 0.402 nan 8.150 nan 0.000 0.467 241 C N -3.516 115.848 119.300 0.106 0.000 3.491 241 C HA 0.583 5.051 4.460 0.014 0.000 0.298 241 C C 1.784 176.801 174.990 0.045 0.000 1.424 241 C CA 0.304 59.364 59.018 0.069 0.000 1.772 241 C CB -0.108 27.677 27.740 0.074 0.000 2.447 241 C HN 1.636 nan 8.230 nan 0.000 0.670 242 G N 1.692 110.515 108.800 0.038 0.000 2.189 242 G HA2 -0.325 3.643 3.960 0.014 0.000 0.267 242 G HA3 -0.325 3.643 3.960 0.014 0.000 0.267 242 G C 0.323 175.226 174.900 0.005 0.000 0.975 242 G CA 0.667 45.776 45.100 0.015 0.000 0.644 242 G HN 0.992 nan 8.290 nan 0.000 0.537 243 R N 1.119 121.625 120.500 0.011 0.000 2.582 243 R HA 0.439 4.787 4.340 0.014 0.000 0.271 243 R C -2.318 173.966 176.300 -0.028 0.000 1.078 243 R CA -1.436 54.662 56.100 -0.003 0.000 1.127 243 R CB 0.472 30.777 30.300 0.008 0.000 1.038 243 R HN 0.052 nan 8.270 nan 0.000 0.500 244 P HA -0.023 nan 4.420 nan 0.000 0.266 244 P C -0.896 176.340 177.300 -0.106 0.000 1.215 244 P CA -0.068 62.993 63.100 -0.065 0.000 0.763 244 P CB 0.717 32.382 31.700 -0.058 0.000 0.806 245 V N 4.692 124.536 119.914 -0.117 0.000 2.585 245 V HA -0.016 4.112 4.120 0.014 0.000 0.296 245 V C 0.929 176.893 176.094 -0.218 0.000 1.035 245 V CA 0.556 62.754 62.300 -0.170 0.000 1.084 245 V CB -0.090 31.657 31.823 -0.127 0.000 0.953 245 V HN 0.541 nan 8.190 nan 0.000 0.483 246 E N 3.782 123.737 120.200 -0.410 0.000 2.232 246 E HA 0.634 4.993 4.350 0.014 0.000 0.264 246 E C -0.334 176.066 176.600 -0.333 0.000 0.973 246 E CA -0.983 55.169 56.400 -0.412 0.000 0.849 246 E CB 2.075 31.441 29.700 -0.557 0.000 1.198 246 E HN 0.521 nan 8.360 nan 0.000 0.407 247 R N 1.755 122.163 120.500 -0.153 0.000 2.521 247 R HA 0.218 4.566 4.340 0.014 0.000 0.295 247 R C -0.942 175.385 176.300 0.045 0.000 1.183 247 R CA -0.508 55.523 56.100 -0.115 0.000 0.957 247 R CB 0.724 30.797 30.300 -0.378 0.000 1.171 247 R HN 0.384 nan 8.270 nan 0.000 0.494 248 R N 2.904 123.563 120.500 0.265 0.000 2.297 248 R HA 0.331 4.679 4.340 0.014 0.000 0.308 248 R C -0.559 175.793 176.300 0.087 0.000 1.029 248 R CA -0.569 55.609 56.100 0.129 0.000 0.929 248 R CB 1.840 32.122 30.300 -0.031 0.000 1.046 248 R HN 0.270 nan 8.270 nan 0.000 0.461 249 V N 3.437 123.364 119.914 0.022 0.000 2.483 249 V HA 0.353 4.481 4.120 0.014 0.000 0.295 249 V C 0.041 176.147 176.094 0.021 0.000 1.035 249 V CA -0.788 61.527 62.300 0.025 0.000 0.896 249 V CB 1.964 33.790 31.823 0.004 0.000 0.986 249 V HN 0.423 nan 8.190 nan 0.000 0.447 250 V N 3.570 123.509 119.914 0.042 0.000 2.340 250 V HA 0.657 4.785 4.120 0.014 0.000 0.277 250 V C 0.460 176.571 176.094 0.029 0.000 1.017 250 V CA -0.279 62.042 62.300 0.034 0.000 0.820 250 V CB 0.857 32.718 31.823 0.063 0.000 1.028 250 V HN 1.376 nan 8.190 nan 0.000 0.436 251 A N 3.590 126.421 122.820 0.018 0.000 2.303 251 A HA 0.164 4.492 4.320 0.014 0.000 0.286 251 A C 1.315 178.911 177.584 0.020 0.000 1.429 251 A CA 1.105 53.152 52.037 0.017 0.000 0.738 251 A CB -1.280 17.730 19.000 0.017 0.000 1.149 251 A HN 2.656 nan 8.150 nan 0.000 0.364 252 G N -0.651 108.161 108.800 0.020 0.000 2.359 252 G HA2 0.065 4.033 3.960 0.014 0.000 0.298 252 G HA3 0.065 4.033 3.960 0.014 0.000 0.298 252 G C -0.121 174.795 174.900 0.027 0.000 1.030 252 G CA 1.108 46.221 45.100 0.021 0.000 1.149 252 G HN 2.165 nan 8.290 nan 0.000 0.512 253 R N -0.383 120.138 120.500 0.035 0.000 2.867 253 R HA 0.539 4.887 4.340 0.014 0.000 0.288 253 R C 0.435 176.775 176.300 0.066 0.000 1.360 253 R CA 0.211 56.341 56.100 0.051 0.000 1.042 253 R CB 0.430 30.762 30.300 0.053 0.000 1.287 253 R HN 0.863 nan 8.270 nan 0.000 0.404 254 G N 1.105 109.945 108.800 0.067 0.000 2.420 254 G HA2 0.520 4.488 3.960 0.014 0.000 0.284 254 G HA3 0.520 4.488 3.960 0.014 0.000 0.284 254 G C -0.904 174.057 174.900 0.101 0.000 1.177 254 G CA -0.095 45.030 45.100 0.041 0.000 0.841 254 G HN 0.388 nan 8.290 nan 0.000 0.527 255 T N 1.257 115.868 114.554 0.095 0.000 3.031 255 T HA 0.324 4.683 4.350 0.014 0.000 0.305 255 T C -0.997 173.856 174.700 0.255 0.000 0.985 255 T CA -0.472 61.752 62.100 0.207 0.000 1.008 255 T CB 0.848 69.835 68.868 0.198 0.000 1.005 255 T HN 0.578 nan 8.240 nan 0.000 0.444 256 H N 2.935 122.145 119.070 0.233 0.000 2.487 256 H HA 0.732 5.296 4.556 0.013 0.000 0.333 256 H C -0.162 175.382 175.328 0.360 0.000 1.114 256 H CA -0.503 55.664 56.048 0.199 0.000 1.310 256 H CB 0.579 30.328 29.762 -0.021 0.000 1.462 256 H HN 0.683 nan 8.280 nan 0.000 0.516 257 F N -1.030 119.024 119.950 0.174 0.000 2.799 257 F HA 0.348 4.884 4.527 0.014 0.000 0.316 257 F C -1.593 174.311 175.800 0.174 0.000 1.155 257 F CA -1.425 56.686 58.000 0.186 0.000 0.916 257 F CB 0.540 39.655 39.000 0.192 0.000 1.294 257 F HN 0.683 nan 8.300 nan 0.000 0.447 258 C N 4.261 123.673 119.300 0.188 0.000 2.255 258 C HA 0.564 5.032 4.460 0.014 0.000 0.326 258 C C -1.411 173.710 174.990 0.218 0.000 1.258 258 C CA -1.982 57.078 59.018 0.071 0.000 1.676 258 C CB 0.712 28.607 27.740 0.258 0.000 2.314 258 C HN 0.749 nan 8.230 nan 0.000 0.509 259 P HA -0.105 nan 4.420 nan 0.000 0.215 259 P C 1.656 179.093 177.300 0.228 0.000 1.157 259 P CA 2.127 65.414 63.100 0.311 0.000 0.874 259 P CB 0.091 31.894 31.700 0.172 0.000 0.790 260 T N -1.204 113.435 114.554 0.141 0.000 2.643 260 T HA -0.159 4.199 4.350 0.014 0.000 0.264 260 T C 1.859 176.631 174.700 0.120 0.000 1.045 260 T CA 1.538 63.706 62.100 0.113 0.000 1.155 260 T CB -1.395 67.521 68.868 0.080 0.000 0.863 260 T HN 0.125 nan 8.240 nan 0.000 0.420 261 C N 1.335 120.719 119.300 0.139 0.000 2.419 261 C HA 0.023 4.491 4.460 0.014 0.000 0.283 261 C C 2.106 177.148 174.990 0.088 0.000 1.373 261 C CA 0.487 59.568 59.018 0.105 0.000 1.781 261 C CB -1.135 26.689 27.740 0.140 0.000 1.886 261 C HN 0.592 nan 8.230 nan 0.000 0.520 262 Q N -0.452 119.454 119.800 0.177 0.000 2.206 262 Q HA 0.282 4.631 4.340 0.014 0.000 0.265 262 Q C 1.068 177.161 176.000 0.156 0.000 0.866 262 Q CA 0.251 56.156 55.803 0.169 0.000 1.073 262 Q CB 0.483 29.384 28.738 0.273 0.000 1.165 262 Q HN 0.600 nan 8.270 nan 0.000 0.465 263 G N 0.974 109.852 108.800 0.130 0.000 2.273 263 G HA2 -0.261 3.708 3.960 0.014 0.000 0.280 263 G HA3 -0.261 3.708 3.960 0.014 0.000 0.280 263 G C 0.113 175.094 174.900 0.135 0.000 1.047 263 G CA 0.561 45.727 45.100 0.110 0.000 0.869 263 G HN 0.296 nan 8.290 nan 0.000 0.502 264 E N -0.815 119.500 120.200 0.192 0.000 3.530 264 E HA 0.650 5.008 4.350 0.014 0.000 0.175 264 E C 0.834 177.547 176.600 0.188 0.000 0.861 264 E CA 0.208 56.737 56.400 0.214 0.000 1.136 264 E CB 0.002 29.915 29.700 0.355 0.000 1.859 264 E HN 1.599 nan 8.360 nan 0.000 0.369 265 G N 3.623 112.557 108.800 0.223 0.000 3.273 265 G HA2 -0.095 3.873 3.960 0.014 0.000 0.325 265 G HA3 -0.095 3.873 3.960 0.014 0.000 0.325 265 G C -1.904 173.049 174.900 0.088 0.000 0.960 265 G CA 0.019 45.205 45.100 0.144 0.000 0.808 265 G HN 0.211 nan 8.290 nan 0.000 0.387 266 P HA 0.000 nan 4.420 nan 0.000 0.216 266 P CA 0.000 63.123 63.100 0.039 0.000 0.800 266 P CB 0.000 31.714 31.700 0.024 0.000 0.726