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 2fq6_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKLDTQLVNA GRSKKYTLGA VNSVIQRASS LVFDSVEAKK HATRNRANGE DATA SEQUENCE LFYGRRGTLT HFSLQQAMCE LEGGAGCVLF PCGAAAVANS ILAFIEQGDH DATA SEQUENCE VLMTNTAYEP SQDFCSKILS KLGVTTSWFD PLIGADIVKH LQPNTKIVFL DATA SEQUENCE ESPGSITMEV HDVPAIVAAV RSVVPDAIIM IDNTWAAGVL FKALDFGIDV DATA SEQUENCE SIQAATKYLV GHSDAMIGTA VCNARCWEQL RENAYLMGQM VDADTAYITS DATA SEQUENCE RGLRTLGVRL RQHHESSLKV AEWLAEHPQV ARVNHPALPG SKGHEFWKRD DATA SEQUENCE FTGSSGLFSF VLKKKLNNEE LANYLDNFSL FSMAYSWGGY ESLILANQPE DATA SEQUENCE HIAAIRPQGE IDFSGTLIRL HIGLEDVDDL IADLDAGFAR IV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.601 176.600 0.001 0.000 0.988 4 K CA 0.000 56.287 56.287 0.000 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 K N 1.260 121.662 120.400 0.003 0.000 2.219 5 K HA 0.106 4.426 4.320 -0.001 0.000 0.258 5 K C 1.171 177.775 176.600 0.008 0.000 1.008 5 K CA -0.372 55.918 56.287 0.005 0.000 0.928 5 K CB 0.540 33.044 32.500 0.006 0.000 0.983 5 K HN -0.041 nan 8.250 nan 0.000 0.484 6 L N 1.736 122.966 121.223 0.011 0.000 2.042 6 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 6 L C 1.408 178.287 176.870 0.015 0.000 1.076 6 L CA 2.001 56.849 54.840 0.014 0.000 0.749 6 L CB -0.471 41.601 42.059 0.020 0.000 0.893 6 L HN 0.540 nan 8.230 nan 0.000 0.432 7 D N -1.137 119.272 120.400 0.014 0.000 2.144 7 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 7 D C 2.043 178.349 176.300 0.011 0.000 0.984 7 D CA 1.835 55.844 54.000 0.014 0.000 0.834 7 D CB -0.248 40.559 40.800 0.012 0.000 0.955 7 D HN 0.414 nan 8.370 nan 0.000 0.465 8 T N 0.837 115.397 114.554 0.009 0.000 2.777 8 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 8 T C 1.959 176.664 174.700 0.009 0.000 1.040 8 T CA 0.801 62.906 62.100 0.008 0.000 1.141 8 T CB -0.089 68.783 68.868 0.006 0.000 0.868 8 T HN 0.188 nan 8.240 nan 0.000 0.444 9 Q N 0.389 120.194 119.800 0.009 0.000 2.030 9 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 9 Q C 2.453 178.459 176.000 0.010 0.000 0.986 9 Q CA 1.306 57.114 55.803 0.009 0.000 0.843 9 Q CB -0.427 28.315 28.738 0.007 0.000 0.904 9 Q HN 0.488 nan 8.270 nan 0.000 0.420 10 L N -0.168 121.062 121.223 0.012 0.000 2.042 10 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 10 L C 2.437 179.312 176.870 0.007 0.000 1.076 10 L CA 0.873 55.720 54.840 0.012 0.000 0.749 10 L CB -0.525 41.545 42.059 0.019 0.000 0.893 10 L HN 0.106 nan 8.230 nan 0.000 0.432 11 V N 0.037 119.956 119.914 0.008 0.000 2.343 11 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 11 V C 1.980 178.077 176.094 0.004 0.000 1.051 11 V CA 1.858 64.161 62.300 0.005 0.000 1.036 11 V CB -0.505 31.322 31.823 0.007 0.000 0.654 11 V HN 0.523 nan 8.190 nan 0.000 0.451 12 N N -0.127 118.578 118.700 0.009 0.000 2.392 12 N HA 0.149 4.889 4.740 -0.001 0.000 0.177 12 N C 0.906 176.428 175.510 0.021 0.000 1.066 12 N CA 0.663 53.722 53.050 0.015 0.000 0.895 12 N CB -0.002 38.494 38.487 0.016 0.000 0.988 12 N HN 0.418 nan 8.380 nan 0.000 0.457 13 A N 0.662 123.491 122.820 0.015 0.000 2.553 13 A HA 0.363 4.682 4.320 -0.001 0.000 0.258 13 A C 1.427 179.024 177.584 0.023 0.000 1.069 13 A CA 0.949 52.996 52.037 0.017 0.000 0.767 13 A CB -0.672 18.333 19.000 0.008 0.000 0.997 13 A HN 0.473 nan 8.150 nan 0.000 0.512 14 G N 2.516 111.347 108.800 0.052 0.000 2.176 14 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 14 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 14 G C 0.620 175.612 174.900 0.154 0.000 0.979 14 G CA 0.506 45.656 45.100 0.083 0.000 0.641 14 G HN 0.856 nan 8.290 nan 0.000 0.530 15 R N 1.544 122.111 120.500 0.112 0.000 4.031 15 R HA 0.360 4.699 4.340 -0.001 0.000 0.269 15 R C 0.609 176.978 176.300 0.115 0.000 1.668 15 R CA 0.457 56.625 56.100 0.114 0.000 1.432 15 R CB 0.081 30.416 30.300 0.058 0.000 1.374 15 R HN 0.458 nan 8.270 nan 0.000 0.681 16 S N 0.051 115.849 115.700 0.162 0.000 2.585 16 S HA 0.059 4.528 4.470 -0.001 0.000 0.273 16 S C 1.083 175.688 174.600 0.010 0.000 1.339 16 S CA -0.803 57.424 58.200 0.045 0.000 1.028 16 S CB 1.977 65.151 63.200 -0.042 0.000 0.906 16 S HN 0.336 nan 8.310 nan 0.000 0.528 17 K N 1.644 122.028 120.400 -0.027 0.000 2.211 17 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 17 K C 1.802 178.368 176.600 -0.057 0.000 1.047 17 K CA 1.550 57.824 56.287 -0.022 0.000 0.935 17 K CB -0.208 32.278 32.500 -0.023 0.000 0.728 17 K HN 0.757 nan 8.250 nan 0.000 0.452 18 K N -1.287 119.006 120.400 -0.178 0.000 2.365 18 K HA -0.126 4.194 4.320 -0.001 0.000 0.199 18 K C 0.898 177.383 176.600 -0.191 0.000 1.045 18 K CA 1.185 57.328 56.287 -0.240 0.000 0.962 18 K CB -0.029 32.238 32.500 -0.389 0.000 0.759 18 K HN 0.126 nan 8.250 nan 0.000 0.469 19 Y N 1.059 121.397 120.300 0.064 0.000 2.535 19 Y HA 0.091 4.640 4.550 -0.002 0.000 0.266 19 Y C 2.495 178.424 175.900 0.048 0.000 1.088 19 Y CA 0.647 58.785 58.100 0.063 0.000 1.285 19 Y CB -0.068 38.434 38.460 0.070 0.000 1.166 19 Y HN 0.298 nan 8.280 nan 0.000 0.525 20 T N -2.596 112.064 114.554 0.177 0.000 3.009 20 T HA 0.040 4.389 4.350 -0.001 0.000 0.258 20 T C 1.063 175.810 174.700 0.078 0.000 1.063 20 T CA 0.444 62.615 62.100 0.118 0.000 1.139 20 T CB -0.557 68.365 68.868 0.091 0.000 0.890 20 T HN 0.246 nan 8.240 nan 0.000 0.471 21 L N 1.062 122.319 121.223 0.056 0.000 3.737 21 L HA -0.218 4.121 4.340 -0.001 0.000 0.418 21 L C 1.394 178.281 176.870 0.029 0.000 1.216 21 L CA 0.365 55.227 54.840 0.037 0.000 0.915 21 L CB -2.367 39.717 42.059 0.042 0.000 1.834 21 L HN 0.748 nan 8.230 nan 0.000 0.943 22 G N -2.357 106.460 108.800 0.028 0.000 2.232 22 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.226 22 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.226 22 G C 0.341 175.258 174.900 0.028 0.000 0.996 22 G CA 0.011 45.124 45.100 0.023 0.000 0.626 22 G HN 1.238 nan 8.290 nan 0.000 0.509 23 A N -0.376 122.467 122.820 0.038 0.000 2.239 23 A HA 0.850 5.169 4.320 -0.001 0.000 0.303 23 A C 1.606 179.219 177.584 0.048 0.000 1.114 23 A CA 0.592 52.655 52.037 0.043 0.000 0.871 23 A CB 0.953 19.986 19.000 0.055 0.000 1.201 23 A HN 0.857 nan 8.150 nan 0.000 0.506 24 V N 0.696 120.638 119.914 0.048 0.000 2.346 24 V HA -0.060 4.059 4.120 -0.001 0.000 0.244 24 V C 0.971 177.093 176.094 0.048 0.000 1.037 24 V CA 1.186 63.511 62.300 0.041 0.000 1.029 24 V CB -0.778 31.063 31.823 0.031 0.000 0.663 24 V HN 0.728 nan 8.190 nan 0.000 0.454 25 N N 0.892 119.635 118.700 0.072 0.000 2.463 25 N HA 0.214 4.953 4.740 -0.001 0.000 0.270 25 N C 0.141 175.731 175.510 0.133 0.000 1.205 25 N CA 0.221 53.315 53.050 0.072 0.000 0.974 25 N CB 1.035 39.590 38.487 0.115 0.000 1.197 25 N HN 0.426 nan 8.380 nan 0.000 0.504 26 S N -0.593 115.175 115.700 0.114 0.000 2.566 26 S HA 0.105 4.574 4.470 -0.001 0.000 0.280 26 S C 0.837 175.571 174.600 0.224 0.000 1.343 26 S CA -0.965 57.331 58.200 0.161 0.000 1.036 26 S CB 0.087 63.341 63.200 0.090 0.000 0.866 26 S HN 0.375 nan 8.310 nan 0.000 0.526 27 V N 0.626 120.623 119.914 0.139 0.000 3.096 27 V HA 0.361 4.480 4.120 -0.001 0.000 0.306 27 V C 0.319 176.425 176.094 0.021 0.000 1.088 27 V CA -0.713 61.626 62.300 0.064 0.000 1.129 27 V CB -0.378 31.466 31.823 0.035 0.000 1.014 27 V HN 0.816 nan 8.190 nan 0.000 0.486 28 I N 2.657 123.170 120.570 -0.094 0.000 2.287 28 I HA 0.324 4.493 4.170 -0.001 0.000 0.290 28 I C 0.248 176.298 176.117 -0.112 0.000 1.069 28 I CA 0.142 61.353 61.300 -0.148 0.000 1.237 28 I CB 0.941 38.766 38.000 -0.292 0.000 1.418 28 I HN 0.793 nan 8.210 nan 0.000 0.481 29 Q N 7.272 127.012 119.800 -0.100 0.000 2.421 29 Q HA 0.320 4.659 4.340 -0.001 0.000 0.242 29 Q C -0.603 175.348 176.000 -0.082 0.000 1.024 29 Q CA -0.645 55.109 55.803 -0.081 0.000 0.891 29 Q CB 0.644 29.341 28.738 -0.070 0.000 1.222 29 Q HN 0.532 nan 8.270 nan 0.000 0.483 30 R N 2.110 122.565 120.500 -0.074 0.000 2.234 30 R HA 0.682 5.021 4.340 -0.001 0.000 0.324 30 R C -1.041 175.223 176.300 -0.060 0.000 1.054 30 R CA -0.106 55.956 56.100 -0.063 0.000 0.912 30 R CB 1.398 31.660 30.300 -0.063 0.000 1.030 30 R HN 0.606 nan 8.270 nan 0.000 0.455 31 A N 1.349 124.130 122.820 -0.065 0.000 2.582 31 A HA 0.322 4.642 4.320 -0.001 0.000 0.297 31 A C 0.045 177.545 177.584 -0.140 0.000 1.059 31 A CA -0.665 51.319 52.037 -0.088 0.000 0.705 31 A CB 1.184 20.131 19.000 -0.089 0.000 1.279 31 A HN 0.697 nan 8.150 nan 0.000 0.404 32 S N 0.561 116.177 115.700 -0.139 0.000 2.583 32 S HA 0.253 4.722 4.470 -0.001 0.000 0.203 32 S C 0.871 175.363 174.600 -0.179 0.000 0.952 32 S CA 0.844 58.899 58.200 -0.242 0.000 0.887 32 S CB -0.596 62.554 63.200 -0.083 0.000 0.857 32 S HN 1.012 nan 8.310 nan 0.000 0.611 33 S N 2.115 117.824 115.700 0.014 0.000 2.546 33 S HA 0.397 4.866 4.470 -0.001 0.000 0.290 33 S C -0.516 174.030 174.600 -0.090 0.000 1.290 33 S CA -0.115 58.104 58.200 0.031 0.000 1.069 33 S CB -0.200 62.993 63.200 -0.012 0.000 0.846 33 S HN 0.361 nan 8.310 nan 0.000 0.495 34 L N 3.681 124.803 121.223 -0.168 0.000 2.341 34 L HA 0.504 4.843 4.340 -0.001 0.000 0.278 34 L C -0.499 176.001 176.870 -0.617 0.000 1.005 34 L CA -0.875 53.797 54.840 -0.280 0.000 0.818 34 L CB 1.661 43.621 42.059 -0.165 0.000 1.259 34 L HN 0.312 nan 8.230 nan 0.000 0.418 35 V N 2.693 122.345 119.914 -0.437 0.000 2.509 35 V HA 0.331 4.450 4.120 -0.001 0.000 0.284 35 V C -0.381 175.465 176.094 -0.414 0.000 1.047 35 V CA -0.302 61.744 62.300 -0.422 0.000 0.952 35 V CB 0.959 32.681 31.823 -0.168 0.000 0.988 35 V HN 0.324 nan 8.190 nan 0.000 0.469 36 F N 2.177 122.147 119.950 0.033 0.000 2.427 36 F HA 0.445 4.971 4.527 -0.001 0.000 0.346 36 F C 1.006 176.826 175.800 0.034 0.000 1.120 36 F CA -1.138 56.890 58.000 0.047 0.000 1.033 36 F CB 1.030 40.063 39.000 0.055 0.000 1.126 36 F HN 0.420 nan 8.300 nan 0.000 0.462 37 D N 0.505 121.026 120.400 0.202 0.000 2.347 37 D HA 0.019 4.659 4.640 -0.001 0.000 0.213 37 D C 0.451 176.815 176.300 0.105 0.000 0.985 37 D CA 0.790 54.859 54.000 0.115 0.000 0.879 37 D CB 0.286 41.133 40.800 0.078 0.000 0.919 37 D HN 0.448 nan 8.370 nan 0.000 0.526 38 S N -2.287 113.491 115.700 0.130 0.000 2.587 38 S HA 0.234 4.703 4.470 -0.001 0.000 0.269 38 S C 0.703 175.348 174.600 0.076 0.000 1.154 38 S CA -0.765 57.486 58.200 0.086 0.000 0.824 38 S CB 1.270 64.504 63.200 0.057 0.000 1.118 38 S HN -0.220 nan 8.310 nan 0.000 0.462 39 V N 1.158 121.098 119.914 0.044 0.000 2.332 39 V HA -0.150 3.970 4.120 -0.001 0.000 0.248 39 V C 2.807 178.901 176.094 -0.001 0.000 1.055 39 V CA 2.752 65.060 62.300 0.013 0.000 1.038 39 V CB -1.100 30.730 31.823 0.011 0.000 0.651 39 V HN 1.016 nan 8.190 nan 0.000 0.450 40 E N 0.961 121.172 120.200 0.019 0.000 2.051 40 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 40 E C 2.130 178.757 176.600 0.044 0.000 0.991 40 E CA 1.839 58.255 56.400 0.026 0.000 0.799 40 E CB -0.577 29.139 29.700 0.026 0.000 0.748 40 E HN 0.493 nan 8.360 nan 0.000 0.449 41 A N 0.938 123.790 122.820 0.053 0.000 1.902 41 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 41 A C 2.211 179.829 177.584 0.056 0.000 1.181 41 A CA 2.001 54.092 52.037 0.090 0.000 0.623 41 A CB -0.660 18.421 19.000 0.134 0.000 0.818 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 K N -0.033 120.303 120.400 -0.107 0.000 2.097 42 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 42 K C 1.927 178.324 176.600 -0.337 0.000 1.049 42 K CA 1.710 57.627 56.287 -0.616 0.000 0.933 42 K CB -0.151 31.994 32.500 -0.591 0.000 0.717 42 K HN 0.456 nan 8.250 nan 0.000 0.442 43 K N -0.554 119.768 120.400 -0.131 0.000 2.062 43 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 43 K C 2.289 178.867 176.600 -0.036 0.000 1.051 43 K CA 1.093 57.335 56.287 -0.075 0.000 0.941 43 K CB -0.308 32.168 32.500 -0.040 0.000 0.719 43 K HN 0.307 nan 8.250 nan 0.000 0.440 44 H N 0.868 119.902 119.070 -0.061 0.000 2.387 44 H HA -0.048 4.507 4.556 -0.001 0.000 0.299 44 H C 1.769 177.086 175.328 -0.018 0.000 1.090 44 H CA 1.727 57.757 56.048 -0.030 0.000 1.332 44 H CB 0.214 29.978 29.762 0.003 0.000 1.386 44 H HN 0.203 nan 8.280 nan 0.000 0.516 45 A N -0.199 122.721 122.820 0.167 0.000 1.929 45 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 45 A C 2.653 180.240 177.584 0.005 0.000 1.176 45 A CA 1.688 53.856 52.037 0.219 0.000 0.628 45 A CB -0.821 18.452 19.000 0.455 0.000 0.816 45 A HN 0.474 nan 8.150 nan 0.000 0.444 46 T N -0.340 114.149 114.554 -0.109 0.000 2.674 46 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 46 T C 2.150 176.616 174.700 -0.390 0.000 1.039 46 T CA 1.701 63.569 62.100 -0.388 0.000 1.150 46 T CB -0.260 68.508 68.868 -0.167 0.000 0.864 46 T HN 0.439 nan 8.240 nan 0.000 0.427 47 R N 2.255 122.598 120.500 -0.262 0.000 2.127 47 R HA 0.009 4.349 4.340 -0.001 0.000 0.238 47 R C 1.216 177.356 176.300 -0.266 0.000 1.134 47 R CA 1.358 57.304 56.100 -0.256 0.000 0.975 47 R CB -0.752 29.398 30.300 -0.250 0.000 0.865 47 R HN 0.345 nan 8.270 nan 0.000 0.447 48 N N 0.518 119.066 118.700 -0.254 0.000 2.273 48 N HA 0.008 4.747 4.740 -0.001 0.000 0.231 48 N C 0.766 176.167 175.510 -0.181 0.000 1.134 48 N CA 0.070 53.003 53.050 -0.194 0.000 0.856 48 N CB 0.357 38.760 38.487 -0.141 0.000 1.068 48 N HN 0.397 nan 8.380 nan 0.000 0.510 49 R N 0.351 120.669 120.500 -0.303 0.000 2.189 49 R HA 0.066 4.405 4.340 -0.001 0.000 0.223 49 R C 1.132 177.292 176.300 -0.233 0.000 1.092 49 R CA 1.220 57.116 56.100 -0.339 0.000 0.989 49 R CB -0.012 29.707 30.300 -0.968 0.000 0.876 49 R HN -0.039 nan 8.270 nan 0.000 0.457 50 A N 0.678 123.340 122.820 -0.264 0.000 2.465 50 A HA 0.123 4.442 4.320 -0.001 0.000 0.255 50 A C 0.673 178.167 177.584 -0.151 0.000 1.274 50 A CA -0.370 51.523 52.037 -0.239 0.000 0.920 50 A CB -0.218 18.577 19.000 -0.342 0.000 1.033 50 A HN 0.522 nan 8.150 nan 0.000 0.516 51 N N -0.430 118.183 118.700 -0.146 0.000 2.377 51 N HA 0.244 4.983 4.740 -0.001 0.000 0.259 51 N C 0.818 176.221 175.510 -0.178 0.000 1.332 51 N CA 0.616 53.614 53.050 -0.087 0.000 0.877 51 N CB 0.275 38.711 38.487 -0.085 0.000 1.299 51 N HN 0.437 nan 8.380 nan 0.000 0.501 52 G N 1.451 109.994 108.800 -0.429 0.000 2.143 52 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.249 52 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.249 52 G C -0.192 174.339 174.900 -0.615 0.000 0.981 52 G CA 0.247 44.798 45.100 -0.915 0.000 0.665 52 G HN 0.547 nan 8.290 nan 0.000 0.528 53 E N -0.021 120.054 120.200 -0.208 0.000 2.216 53 E HA 0.567 4.916 4.350 -0.001 0.000 0.279 53 E C 0.891 177.715 176.600 0.373 0.000 0.997 53 E CA -0.971 55.508 56.400 0.132 0.000 0.817 53 E CB 0.455 30.256 29.700 0.168 0.000 1.096 53 E HN 0.278 nan 8.360 nan 0.000 0.393 54 L N 5.652 127.176 121.223 0.502 0.000 2.584 54 L HA 0.008 4.347 4.340 -0.001 0.000 0.272 54 L C 0.266 177.453 176.870 0.528 0.000 1.195 54 L CA 0.435 55.569 54.840 0.490 0.000 0.920 54 L CB -0.079 42.170 42.059 0.317 0.000 1.173 54 L HN 0.738 nan 8.230 nan 0.000 0.489 55 F N 4.006 124.166 119.950 0.349 0.000 2.244 55 F HA 0.261 4.787 4.527 -0.001 0.000 0.272 55 F C -0.598 175.458 175.800 0.426 0.000 0.882 55 F CA -0.267 57.999 58.000 0.443 0.000 1.101 55 F CB 0.681 39.881 39.000 0.333 0.000 1.097 55 F HN 0.257 nan 8.300 nan 0.000 0.762 56 Y N 0.415 120.796 120.300 0.135 0.000 2.519 56 Y HA 0.470 5.019 4.550 -0.001 0.000 0.336 56 Y C 0.785 176.739 175.900 0.090 0.000 1.089 56 Y CA -1.154 56.930 58.100 -0.026 0.000 1.025 56 Y CB 1.663 40.063 38.460 -0.099 0.000 1.318 56 Y HN 0.145 nan 8.280 nan 0.000 0.452 57 G N 3.814 112.169 108.800 -0.742 0.000 2.517 57 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.222 57 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.222 57 G C 1.459 176.103 174.900 -0.426 0.000 1.109 57 G CA 1.159 45.937 45.100 -0.536 0.000 0.746 57 G HN 0.668 nan 8.290 nan 0.000 0.576 58 R N -0.098 120.126 120.500 -0.460 0.000 2.115 58 R HA 0.041 4.380 4.340 -0.001 0.000 0.226 58 R C 2.520 178.943 176.300 0.204 0.000 1.100 58 R CA 0.430 56.506 56.100 -0.040 0.000 0.980 58 R CB -0.082 30.331 30.300 0.189 0.000 0.875 58 R HN 0.147 nan 8.270 nan 0.000 0.445 59 R N -0.162 120.502 120.500 0.273 0.000 2.193 59 R HA 0.106 4.445 4.340 -0.001 0.000 0.213 59 R C 0.620 176.986 176.300 0.110 0.000 1.055 59 R CA 0.934 57.163 56.100 0.214 0.000 0.995 59 R CB 0.239 30.689 30.300 0.250 0.000 0.893 59 R HN 0.410 nan 8.270 nan 0.000 0.459 60 G N 0.036 108.780 108.800 -0.092 0.000 2.459 60 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.685 60 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.685 60 G C -0.257 174.474 174.900 -0.282 0.000 1.303 60 G CA -0.355 44.527 45.100 -0.363 0.000 0.907 60 G HN 0.199 nan 8.290 nan 0.000 0.632 61 T N -1.825 112.592 114.554 -0.229 0.000 2.768 61 T HA 0.695 5.044 4.350 -0.001 0.000 0.268 61 T C 1.845 175.973 174.700 -0.953 0.000 0.969 61 T CA -0.038 61.788 62.100 -0.457 0.000 1.008 61 T CB 1.015 69.809 68.868 -0.124 0.000 1.371 61 T HN 0.832 nan 8.240 nan 0.000 0.587 62 L N 0.305 121.251 121.223 -0.462 0.000 2.127 62 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 62 L C 3.005 179.685 176.870 -0.316 0.000 1.089 62 L CA 1.586 56.293 54.840 -0.222 0.000 0.757 62 L CB -1.044 41.087 42.059 0.119 0.000 0.899 62 L HN 0.809 nan 8.230 nan 0.000 0.434 63 T N -2.159 112.215 114.554 -0.301 0.000 2.777 63 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 63 T C 1.763 176.228 174.700 -0.391 0.000 1.040 63 T CA 1.026 62.947 62.100 -0.299 0.000 1.141 63 T CB -0.295 68.393 68.868 -0.300 0.000 0.868 63 T HN 0.405 nan 8.240 nan 0.000 0.444 64 H N 0.434 119.331 119.070 -0.288 0.000 2.326 64 H HA -0.009 4.546 4.556 -0.001 0.000 0.301 64 H C 2.199 177.472 175.328 -0.092 0.000 1.081 64 H CA 1.226 57.170 56.048 -0.173 0.000 1.334 64 H CB -0.508 29.168 29.762 -0.144 0.000 1.385 64 H HN 0.344 nan 8.280 nan 0.000 0.504 65 F N 1.151 121.059 119.950 -0.070 0.000 2.161 65 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 65 F C 2.927 178.417 175.800 -0.517 0.000 1.089 65 F CA 0.950 58.828 58.000 -0.204 0.000 1.282 65 F CB -1.219 37.735 39.000 -0.078 0.000 1.010 65 F HN 0.071 nan 8.300 nan 0.000 0.485 66 S N 0.284 115.567 115.700 -0.694 0.000 2.348 66 S HA -0.162 4.307 4.470 -0.001 0.000 0.221 66 S C 2.154 176.626 174.600 -0.214 0.000 1.033 66 S CA 1.072 58.890 58.200 -0.637 0.000 1.010 66 S CB -0.623 62.267 63.200 -0.515 0.000 0.891 66 S HN 0.266 nan 8.310 nan 0.000 0.442 67 L N 1.854 122.987 121.223 -0.151 0.000 2.012 67 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 67 L C 2.412 179.269 176.870 -0.022 0.000 1.073 67 L CA 1.977 56.776 54.840 -0.069 0.000 0.748 67 L CB -1.008 41.020 42.059 -0.052 0.000 0.891 67 L HN 0.392 nan 8.230 nan 0.000 0.431 68 Q N -0.894 118.912 119.800 0.010 0.000 2.061 68 Q HA -0.319 4.020 4.340 -0.001 0.000 0.204 68 Q C 2.295 178.291 176.000 -0.007 0.000 0.984 68 Q CA 2.226 58.047 55.803 0.031 0.000 0.846 68 Q CB -0.323 28.475 28.738 0.100 0.000 0.902 68 Q HN 0.690 nan 8.270 nan 0.000 0.421 69 Q N 0.063 119.864 119.800 0.001 0.000 2.096 69 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 69 Q C 2.004 178.006 176.000 0.003 0.000 0.982 69 Q CA 1.471 57.285 55.803 0.017 0.000 0.850 69 Q CB -0.163 28.633 28.738 0.098 0.000 0.901 69 Q HN 0.394 nan 8.270 nan 0.000 0.422 70 A N 0.569 123.388 122.820 -0.002 0.000 1.902 70 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 70 A C 2.044 179.624 177.584 -0.007 0.000 1.181 70 A CA 1.626 53.661 52.037 -0.003 0.000 0.623 70 A CB -0.478 18.514 19.000 -0.013 0.000 0.818 70 A HN 0.421 nan 8.150 nan 0.000 0.443 71 M N -0.519 119.076 119.600 -0.008 0.000 2.117 71 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 71 M C 2.409 178.694 176.300 -0.025 0.000 1.065 71 M CA 1.176 56.473 55.300 -0.004 0.000 1.114 71 M CB -1.960 30.647 32.600 0.011 0.000 1.361 71 M HN 0.545 nan 8.290 nan 0.000 0.408 72 C N 0.324 119.592 119.300 -0.053 0.000 2.425 72 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 72 C C 2.626 177.580 174.990 -0.060 0.000 1.280 72 C CA 0.690 59.655 59.018 -0.088 0.000 1.744 72 C CB -0.951 26.705 27.740 -0.141 0.000 1.989 72 C HN 0.574 nan 8.230 nan 0.000 0.491 73 E N 0.640 120.817 120.200 -0.037 0.000 2.031 73 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 73 E C 2.084 178.673 176.600 -0.019 0.000 0.994 73 E CA 1.115 57.500 56.400 -0.024 0.000 0.800 73 E CB -0.237 29.459 29.700 -0.007 0.000 0.752 73 E HN 0.614 nan 8.360 nan 0.000 0.447 74 L N 0.740 121.956 121.223 -0.011 0.000 2.093 74 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 74 L C 2.027 178.891 176.870 -0.010 0.000 1.085 74 L CA 1.160 55.997 54.840 -0.004 0.000 0.755 74 L CB -0.191 41.873 42.059 0.008 0.000 0.904 74 L HN 0.095 nan 8.230 nan 0.000 0.435 75 E N -0.467 119.724 120.200 -0.015 0.000 2.474 75 E HA 0.098 4.447 4.350 -0.001 0.000 0.195 75 E C 0.999 177.576 176.600 -0.038 0.000 1.039 75 E CA 0.456 56.843 56.400 -0.021 0.000 0.881 75 E CB 0.514 30.210 29.700 -0.006 0.000 0.970 75 E HN 0.480 nan 8.360 nan 0.000 0.486 76 G N 1.799 110.573 108.800 -0.043 0.000 2.225 76 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.264 76 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.264 76 G C 0.326 175.188 174.900 -0.062 0.000 1.060 76 G CA 0.049 45.118 45.100 -0.052 0.000 0.833 76 G HN 0.411 nan 8.290 nan 0.000 0.498 77 G N -1.969 106.782 108.800 -0.080 0.000 2.488 77 G HA2 0.772 4.731 3.960 -0.001 0.000 0.318 77 G HA3 0.772 4.731 3.960 -0.001 0.000 0.318 77 G C 0.966 175.758 174.900 -0.179 0.000 1.188 77 G CA 0.236 45.270 45.100 -0.110 0.000 0.944 77 G HN 1.237 nan 8.290 nan 0.000 0.495 78 A N -0.667 122.019 122.820 -0.224 0.000 2.081 78 A HA 0.597 4.916 4.320 -0.001 0.000 0.214 78 A C 1.207 178.266 177.584 -0.875 0.000 1.158 78 A CA 1.305 53.136 52.037 -0.343 0.000 0.724 78 A CB -0.144 18.777 19.000 -0.132 0.000 0.826 78 A HN 1.596 nan 8.150 nan 0.000 0.463 79 G N -2.451 105.768 108.800 -0.968 0.000 2.646 79 G HA2 0.438 4.397 3.960 -0.001 0.000 0.291 79 G HA3 0.438 4.397 3.960 -0.001 0.000 0.291 79 G C -1.522 173.056 174.900 -0.536 0.000 1.445 79 G CA 0.055 44.283 45.100 -1.453 0.000 0.814 79 G HN 0.475 nan 8.290 nan 0.000 0.495 80 C N 1.235 120.393 119.300 -0.236 0.000 2.396 80 C HA 0.783 5.242 4.460 -0.001 0.000 0.321 80 C C -0.282 174.797 174.990 0.149 0.000 1.233 80 C CA -0.272 58.751 59.018 0.007 0.000 1.440 80 C CB 0.095 27.839 27.740 0.006 0.000 2.110 80 C HN 0.638 nan 8.230 nan 0.000 0.473 81 V N 7.333 127.368 119.914 0.201 0.000 2.483 81 V HA 0.541 4.661 4.120 -0.001 0.000 0.295 81 V C -0.083 175.976 176.094 -0.057 0.000 1.035 81 V CA -0.425 61.935 62.300 0.099 0.000 0.896 81 V CB 1.638 33.551 31.823 0.151 0.000 0.986 81 V HN 0.782 nan 8.190 nan 0.000 0.447 82 L N 4.231 125.276 121.223 -0.296 0.000 2.334 82 L HA 0.733 5.072 4.340 -0.001 0.000 0.273 82 L C -1.035 175.509 176.870 -0.543 0.000 1.013 82 L CA -0.285 54.435 54.840 -0.200 0.000 0.816 82 L CB 1.709 43.760 42.059 -0.014 0.000 1.278 82 L HN 0.478 nan 8.230 nan 0.000 0.431 83 F N 0.169 120.163 119.950 0.073 0.000 2.626 83 F HA 0.400 4.927 4.527 -0.001 0.000 0.311 83 F C -1.738 174.086 175.800 0.039 0.000 1.088 83 F CA -1.276 56.755 58.000 0.052 0.000 0.949 83 F CB 1.384 40.410 39.000 0.044 0.000 1.322 83 F HN 0.265 nan 8.300 nan 0.000 0.461 84 P HA -0.045 nan 4.420 nan 0.000 0.222 84 P C 0.061 177.420 177.300 0.098 0.000 1.147 84 P CA 1.071 64.245 63.100 0.122 0.000 0.790 84 P CB 0.246 32.003 31.700 0.094 0.000 0.780 85 C N -5.888 113.480 119.300 0.114 0.000 3.259 85 C HA 0.698 5.157 4.460 -0.001 0.000 0.344 85 C C 2.065 177.074 174.990 0.033 0.000 1.401 85 C CA -0.205 58.843 59.018 0.051 0.000 1.219 85 C CB 0.666 28.419 27.740 0.021 0.000 1.521 85 C HN 0.176 nan 8.230 nan 0.000 0.455 86 G N 0.758 109.549 108.800 -0.015 0.000 2.491 86 G HA2 0.072 4.032 3.960 -0.001 0.000 0.218 86 G HA3 0.072 4.032 3.960 -0.001 0.000 0.218 86 G C 1.677 176.549 174.900 -0.046 0.000 1.180 86 G CA 1.904 46.979 45.100 -0.042 0.000 0.774 86 G HN 1.813 nan 8.290 nan 0.000 0.562 87 A N 1.097 123.916 122.820 -0.002 0.000 1.940 87 A HA 0.197 4.516 4.320 -0.001 0.000 0.219 87 A C 2.823 180.338 177.584 -0.114 0.000 1.176 87 A CA 2.427 54.466 52.037 0.003 0.000 0.631 87 A CB -0.790 18.248 19.000 0.063 0.000 0.814 87 A HN 0.897 nan 8.150 nan 0.000 0.446 88 A N -0.236 122.528 122.820 -0.093 0.000 1.902 88 A HA 0.162 4.482 4.320 -0.001 0.000 0.217 88 A C 2.492 179.806 177.584 -0.450 0.000 1.181 88 A CA 2.057 54.019 52.037 -0.124 0.000 0.623 88 A CB -0.951 18.090 19.000 0.068 0.000 0.818 88 A HN 1.061 nan 8.150 nan 0.000 0.443 89 A N -0.585 121.866 122.820 -0.615 0.000 1.898 89 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 89 A C 2.234 179.387 177.584 -0.717 0.000 1.181 89 A CA 1.701 52.935 52.037 -1.338 0.000 0.620 89 A CB -0.864 17.771 19.000 -0.608 0.000 0.819 89 A HN 0.351 nan 8.150 nan 0.000 0.442 90 V N -0.091 119.619 119.914 -0.340 0.000 2.237 90 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 90 V C 3.092 178.944 176.094 -0.402 0.000 1.046 90 V CA 2.074 64.264 62.300 -0.183 0.000 1.007 90 V CB -1.361 30.428 31.823 -0.057 0.000 0.638 90 V HN 0.605 nan 8.190 nan 0.000 0.445 91 A N 0.159 122.590 122.820 -0.649 0.000 1.883 91 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 91 A C 2.092 179.218 177.584 -0.763 0.000 1.186 91 A CA 2.161 53.406 52.037 -1.320 0.000 0.624 91 A CB -0.701 17.641 19.000 -1.097 0.000 0.822 91 A HN 0.629 nan 8.150 nan 0.000 0.444 92 N N -0.204 118.246 118.700 -0.416 0.000 2.300 92 N HA -0.063 4.676 4.740 -0.001 0.000 0.179 92 N C 1.933 177.440 175.510 -0.005 0.000 1.016 92 N CA 1.263 54.240 53.050 -0.123 0.000 0.876 92 N CB -0.135 38.407 38.487 0.091 0.000 0.979 92 N HN 0.428 nan 8.380 nan 0.000 0.432 93 S N 1.455 117.097 115.700 -0.096 0.000 2.356 93 S HA -0.013 4.457 4.470 -0.001 0.000 0.223 93 S C 2.112 176.882 174.600 0.283 0.000 1.032 93 S CA 0.710 59.007 58.200 0.161 0.000 1.005 93 S CB -0.089 63.190 63.200 0.132 0.000 0.867 93 S HN 0.241 nan 8.310 nan 0.000 0.449 94 I N 0.883 121.561 120.570 0.181 0.000 2.252 94 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 94 I C 2.264 178.570 176.117 0.316 0.000 1.102 94 I CA 0.714 62.188 61.300 0.290 0.000 1.385 94 I CB -0.280 37.908 38.000 0.313 0.000 1.064 94 I HN 0.218 nan 8.210 nan 0.000 0.414 95 L N 1.231 122.615 121.223 0.268 0.000 2.042 95 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 95 L C 2.543 179.506 176.870 0.154 0.000 1.076 95 L CA 2.090 57.085 54.840 0.258 0.000 0.749 95 L CB -0.720 41.477 42.059 0.230 0.000 0.893 95 L HN 0.213 nan 8.230 nan 0.000 0.432 96 A N -1.499 121.389 122.820 0.112 0.000 2.024 96 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 96 A C 1.810 179.235 177.584 -0.264 0.000 1.164 96 A CA 1.991 53.979 52.037 -0.081 0.000 0.643 96 A CB -0.850 18.067 19.000 -0.138 0.000 0.806 96 A HN 0.517 nan 8.150 nan 0.000 0.451 97 F N -1.099 118.916 119.950 0.109 0.000 2.678 97 F HA 0.274 4.800 4.527 -0.001 0.000 0.305 97 F C 0.486 176.333 175.800 0.079 0.000 1.090 97 F CA -0.892 57.162 58.000 0.091 0.000 1.272 97 F CB 0.215 39.273 39.000 0.097 0.000 1.060 97 F HN 0.185 nan 8.300 nan 0.000 0.576 98 I N -2.199 118.496 120.570 0.209 0.000 2.924 98 I HA 0.605 4.774 4.170 -0.001 0.000 0.316 98 I C -0.429 175.744 176.117 0.094 0.000 1.014 98 I CA -1.437 59.951 61.300 0.147 0.000 1.106 98 I CB 0.888 38.965 38.000 0.128 0.000 1.311 98 I HN -0.128 nan 8.210 nan 0.000 0.502 99 E N 0.571 120.815 120.200 0.074 0.000 2.413 99 E HA 0.273 4.623 4.350 -0.001 0.000 0.277 99 E C -1.544 175.080 176.600 0.041 0.000 0.958 99 E CA -1.025 55.406 56.400 0.051 0.000 0.779 99 E CB 2.012 31.742 29.700 0.049 0.000 1.278 99 E HN 0.736 nan 8.360 nan 0.000 0.456 100 Q N -0.025 119.792 119.800 0.029 0.000 2.304 100 Q HA 0.222 4.562 4.340 -0.001 0.000 0.301 100 Q C 0.674 176.690 176.000 0.026 0.000 1.063 100 Q CA 0.842 56.658 55.803 0.022 0.000 0.947 100 Q CB 0.214 28.962 28.738 0.015 0.000 1.201 100 Q HN 0.794 nan 8.270 nan 0.000 0.389 101 G N 1.922 110.737 108.800 0.024 0.000 2.176 101 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.253 101 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.253 101 G C -0.460 174.466 174.900 0.043 0.000 0.979 101 G CA 0.121 45.238 45.100 0.028 0.000 0.641 101 G HN 0.725 nan 8.290 nan 0.000 0.530 102 D N -0.108 120.323 120.400 0.052 0.000 2.354 102 D HA 0.525 5.165 4.640 -0.001 0.000 0.247 102 D C 0.220 176.583 176.300 0.105 0.000 1.138 102 D CA -0.052 53.992 54.000 0.073 0.000 0.958 102 D CB 0.628 41.469 40.800 0.069 0.000 1.144 102 D HN 0.372 nan 8.370 nan 0.000 0.458 103 H N -0.284 118.785 119.070 -0.001 0.000 2.538 103 H HA 0.482 5.037 4.556 -0.001 0.000 0.353 103 H C -1.539 173.776 175.328 -0.022 0.000 1.109 103 H CA -0.766 55.268 56.048 -0.024 0.000 1.192 103 H CB 1.214 30.963 29.762 -0.021 0.000 1.555 103 H HN 0.001 nan 8.280 nan 0.000 0.518 104 V N 6.262 125.844 119.914 -0.554 0.000 2.417 104 V HA 0.177 4.296 4.120 -0.001 0.000 0.291 104 V C -0.452 175.188 176.094 -0.757 0.000 1.024 104 V CA -0.773 61.245 62.300 -0.470 0.000 0.861 104 V CB 1.538 33.195 31.823 -0.276 0.000 0.985 104 V HN 0.502 nan 8.190 nan 0.000 0.436 105 L N 6.532 127.504 121.223 -0.418 0.000 2.298 105 L HA 0.720 5.059 4.340 -0.001 0.000 0.284 105 L C -0.569 176.357 176.870 0.094 0.000 1.013 105 L CA -0.042 54.676 54.840 -0.204 0.000 0.824 105 L CB 1.175 43.225 42.059 -0.015 0.000 1.221 105 L HN 0.790 nan 8.230 nan 0.000 0.418 106 M N 3.733 123.339 119.600 0.010 0.000 2.464 106 M HA 0.380 4.859 4.480 -0.001 0.000 0.308 106 M C -0.341 175.869 176.300 -0.150 0.000 1.127 106 M CA -0.420 54.946 55.300 0.110 0.000 0.913 106 M CB 2.103 34.665 32.600 -0.063 0.000 1.689 106 M HN 0.699 nan 8.290 nan 0.000 0.445 107 T N 1.827 116.124 114.554 -0.428 0.000 2.940 107 T HA 0.045 4.394 4.350 -0.001 0.000 0.309 107 T C 1.108 175.688 174.700 -0.201 0.000 1.056 107 T CA 0.240 61.780 62.100 -0.934 0.000 1.137 107 T CB 0.162 68.838 68.868 -0.321 0.000 0.976 107 T HN 0.875 nan 8.240 nan 0.000 0.547 108 N N 2.461 121.047 118.700 -0.190 0.000 2.521 108 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 108 N C 1.267 176.736 175.510 -0.068 0.000 1.146 108 N CA 1.035 54.057 53.050 -0.047 0.000 0.893 108 N CB -0.425 38.023 38.487 -0.066 0.000 0.975 108 N HN 0.660 nan 8.380 nan 0.000 0.451 109 T N -3.958 110.569 114.554 -0.045 0.000 3.188 109 T HA 0.510 4.859 4.350 -0.001 0.000 0.250 109 T C 0.673 175.402 174.700 0.048 0.000 1.077 109 T CA -0.358 61.733 62.100 -0.016 0.000 0.967 109 T CB -0.412 68.430 68.868 -0.043 0.000 1.006 109 T HN 0.358 nan 8.240 nan 0.000 0.552 110 A N 1.524 124.403 122.820 0.098 0.000 2.462 110 A HA 0.401 4.720 4.320 -0.001 0.000 0.243 110 A C 0.050 177.745 177.584 0.185 0.000 1.076 110 A CA -0.607 51.553 52.037 0.204 0.000 0.773 110 A CB -0.366 18.779 19.000 0.243 0.000 1.010 110 A HN 0.540 nan 8.150 nan 0.000 0.493 111 Y N 1.230 121.597 120.300 0.111 0.000 2.987 111 Y HA -0.132 4.417 4.550 -0.001 0.000 0.339 111 Y C 1.428 177.350 175.900 0.036 0.000 1.272 111 Y CA 1.285 59.435 58.100 0.084 0.000 1.562 111 Y CB 0.378 38.915 38.460 0.129 0.000 1.253 111 Y HN 0.971 nan 8.280 nan 0.000 0.604 112 E N 5.306 125.271 120.200 -0.391 0.000 2.058 112 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 112 E C -0.954 175.429 176.600 -0.363 0.000 0.997 112 E CA 1.576 57.771 56.400 -0.341 0.000 0.801 112 E CB -0.624 28.903 29.700 -0.288 0.000 0.746 112 E HN 0.650 nan 8.360 nan 0.000 0.450 113 P HA -0.062 nan 4.420 nan 0.000 0.220 113 P C 1.113 178.356 177.300 -0.096 0.000 1.148 113 P CA 1.189 64.103 63.100 -0.311 0.000 0.803 113 P CB 0.098 31.588 31.700 -0.350 0.000 0.782 114 S N -0.420 115.238 115.700 -0.070 0.000 2.355 114 S HA -0.195 4.274 4.470 -0.001 0.000 0.222 114 S C 1.933 176.567 174.600 0.057 0.000 1.031 114 S CA 1.198 59.395 58.200 -0.005 0.000 0.993 114 S CB -0.790 62.391 63.200 -0.031 0.000 0.859 114 S HN 0.339 nan 8.310 nan 0.000 0.453 115 Q N 0.846 120.687 119.800 0.069 0.000 2.050 115 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 115 Q C 1.606 177.707 176.000 0.169 0.000 0.980 115 Q CA 1.335 57.267 55.803 0.216 0.000 0.840 115 Q CB -0.348 28.357 28.738 -0.055 0.000 0.898 115 Q HN 0.422 nan 8.270 nan 0.000 0.424 116 D N 0.420 120.841 120.400 0.035 0.000 2.182 116 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 116 D C 1.535 177.872 176.300 0.062 0.000 0.986 116 D CA 0.738 54.750 54.000 0.020 0.000 0.847 116 D CB -0.304 40.477 40.800 -0.032 0.000 0.942 116 D HN 0.171 nan 8.370 nan 0.000 0.467 117 F N 1.340 121.270 119.950 -0.034 0.000 2.095 117 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 117 F C 2.176 177.970 175.800 -0.010 0.000 1.104 117 F CA 1.203 59.185 58.000 -0.030 0.000 1.232 117 F CB -0.487 38.482 39.000 -0.052 0.000 0.987 117 F HN -0.024 nan 8.300 nan 0.000 0.475 118 C N 0.371 119.547 119.300 -0.207 0.000 2.429 118 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 118 C C 3.267 178.152 174.990 -0.175 0.000 1.262 118 C CA 1.540 60.377 59.018 -0.302 0.000 1.733 118 C CB -1.498 26.178 27.740 -0.106 0.000 2.010 118 C HN 0.735 nan 8.230 nan 0.000 0.483 119 S N 0.581 116.283 115.700 0.004 0.000 2.414 119 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 119 S C 1.571 176.152 174.600 -0.032 0.000 1.022 119 S CA 0.978 59.206 58.200 0.046 0.000 0.958 119 S CB -0.309 62.971 63.200 0.132 0.000 0.797 119 S HN 0.701 nan 8.310 nan 0.000 0.493 120 K N -0.170 120.190 120.400 -0.067 0.000 2.308 120 K HA 0.342 4.662 4.320 -0.001 0.000 0.197 120 K C 1.410 177.949 176.600 -0.102 0.000 1.049 120 K CA 0.223 56.472 56.287 -0.063 0.000 0.991 120 K CB 0.134 32.615 32.500 -0.032 0.000 0.836 120 K HN 0.284 nan 8.250 nan 0.000 0.500 121 I N 0.774 121.219 120.570 -0.208 0.000 2.900 121 I HA -0.034 4.135 4.170 -0.001 0.000 0.251 121 I C 2.103 178.046 176.117 -0.289 0.000 1.102 121 I CA 0.835 61.998 61.300 -0.227 0.000 1.457 121 I CB -0.935 36.940 38.000 -0.208 0.000 1.285 121 I HN 0.040 nan 8.210 nan 0.000 0.459 122 L N 1.334 122.253 121.223 -0.507 0.000 2.079 122 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 122 L C 2.730 179.495 176.870 -0.176 0.000 1.081 122 L CA 1.809 56.438 54.840 -0.352 0.000 0.752 122 L CB -0.643 41.165 42.059 -0.418 0.000 0.896 122 L HN 0.336 nan 8.230 nan 0.000 0.433 123 S N 0.484 116.096 115.700 -0.147 0.000 2.399 123 S HA -0.215 4.254 4.470 -0.001 0.000 0.231 123 S C 1.755 176.323 174.600 -0.052 0.000 1.022 123 S CA 1.250 59.405 58.200 -0.075 0.000 0.983 123 S CB -0.411 62.761 63.200 -0.047 0.000 0.803 123 S HN 0.598 nan 8.310 nan 0.000 0.480 124 K N 1.166 121.531 120.400 -0.058 0.000 2.444 124 K HA 0.225 4.544 4.320 -0.001 0.000 0.193 124 K C 1.056 177.639 176.600 -0.028 0.000 1.024 124 K CA 0.301 56.567 56.287 -0.035 0.000 1.077 124 K CB -0.323 32.160 32.500 -0.030 0.000 0.833 124 K HN 0.405 nan 8.250 nan 0.000 0.517 125 L N 0.787 121.987 121.223 -0.039 0.000 2.818 125 L HA 0.329 4.668 4.340 -0.001 0.000 0.243 125 L C 0.559 177.420 176.870 -0.015 0.000 1.185 125 L CA 0.093 54.919 54.840 -0.022 0.000 0.988 125 L CB 0.464 42.510 42.059 -0.022 0.000 1.292 125 L HN 0.479 nan 8.230 nan 0.000 0.519 126 G N 0.612 109.402 108.800 -0.017 0.000 2.147 126 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 126 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 126 G C -0.100 174.799 174.900 -0.003 0.000 1.005 126 G CA 0.008 45.104 45.100 -0.006 0.000 0.713 126 G HN 0.137 nan 8.290 nan 0.000 0.515 127 V N 1.554 121.456 119.914 -0.019 0.000 2.409 127 V HA 0.731 4.850 4.120 -0.001 0.000 0.291 127 V C 0.767 176.843 176.094 -0.030 0.000 1.020 127 V CA -0.005 62.284 62.300 -0.018 0.000 0.848 127 V CB 1.647 33.447 31.823 -0.038 0.000 0.990 127 V HN 0.725 nan 8.190 nan 0.000 0.430 128 T N 1.325 115.887 114.554 0.013 0.000 2.934 128 T HA 0.710 5.060 4.350 -0.001 0.000 0.283 128 T C -0.174 174.512 174.700 -0.023 0.000 1.005 128 T CA -0.570 61.549 62.100 0.031 0.000 1.041 128 T CB 1.721 70.650 68.868 0.101 0.000 1.042 128 T HN 0.561 nan 8.240 nan 0.000 0.505 129 T N 1.786 116.279 114.554 -0.103 0.000 2.886 129 T HA 0.697 5.046 4.350 -0.001 0.000 0.292 129 T C -0.374 174.079 174.700 -0.413 0.000 1.012 129 T CA -0.847 61.014 62.100 -0.398 0.000 0.982 129 T CB 1.652 70.190 68.868 -0.550 0.000 1.018 129 T HN 1.011 nan 8.240 nan 0.000 0.451 130 S N 0.946 116.333 115.700 -0.521 0.000 2.709 130 S HA 0.884 5.353 4.470 -0.001 0.000 0.302 130 S C -1.819 172.290 174.600 -0.817 0.000 1.127 130 S CA -1.083 56.837 58.200 -0.467 0.000 0.905 130 S CB 1.433 64.728 63.200 0.157 0.000 1.151 130 S HN 0.729 nan 8.310 nan 0.000 0.510 131 W N 0.300 121.656 121.300 0.093 0.000 2.962 131 W HA 0.761 5.420 4.660 -0.001 0.000 0.341 131 W C -0.985 175.516 176.519 -0.030 0.000 1.155 131 W CA -0.992 56.353 57.345 0.000 0.000 1.165 131 W CB 0.993 30.422 29.460 -0.052 0.000 1.435 131 W HN 0.783 nan 8.180 nan 0.000 0.546 132 F N -0.747 119.226 119.950 0.038 0.000 2.613 132 F HA 0.530 5.056 4.527 -0.001 0.000 0.314 132 F C -0.511 175.298 175.800 0.014 0.000 1.075 132 F CA -1.515 56.368 58.000 -0.194 0.000 0.945 132 F CB 1.216 39.976 39.000 -0.399 0.000 1.310 132 F HN 0.251 nan 8.300 nan 0.000 0.467 133 D N 3.325 123.845 120.400 0.201 0.000 2.350 133 D HA 0.166 4.806 4.640 -0.001 0.000 0.249 133 D C -1.672 174.799 176.300 0.285 0.000 1.119 133 D CA -1.777 52.324 54.000 0.168 0.000 0.886 133 D CB 2.035 42.942 40.800 0.179 0.000 1.195 133 D HN 0.368 nan 8.370 nan 0.000 0.437 134 P HA -0.076 nan 4.420 nan 0.000 0.222 134 P C 1.208 178.770 177.300 0.436 0.000 1.147 134 P CA 0.678 64.013 63.100 0.391 0.000 0.790 134 P CB 0.309 32.103 31.700 0.157 0.000 0.780 135 L N -1.047 120.355 121.223 0.299 0.000 2.685 135 L HA 0.128 4.467 4.340 -0.001 0.000 0.233 135 L C 2.054 179.060 176.870 0.226 0.000 1.173 135 L CA -0.310 54.700 54.840 0.282 0.000 0.961 135 L CB -0.487 41.728 42.059 0.260 0.000 1.217 135 L HN -0.129 nan 8.230 nan 0.000 0.478 136 I N 0.611 121.322 120.570 0.235 0.000 2.454 136 I HA -0.069 4.100 4.170 -0.001 0.000 0.254 136 I C 1.843 178.011 176.117 0.085 0.000 1.156 136 I CA 1.052 62.460 61.300 0.180 0.000 1.433 136 I CB -0.560 37.575 38.000 0.225 0.000 1.082 136 I HN 0.372 nan 8.210 nan 0.000 0.432 137 G N 0.296 109.112 108.800 0.026 0.000 2.672 137 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.324 137 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.324 137 G C 1.241 176.104 174.900 -0.062 0.000 1.286 137 G CA 1.121 46.183 45.100 -0.063 0.000 1.004 137 G HN 0.870 nan 8.290 nan 0.000 0.548 138 A N -1.007 121.792 122.820 -0.036 0.000 2.067 138 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 138 A C 1.859 179.431 177.584 -0.020 0.000 1.158 138 A CA 2.175 54.193 52.037 -0.032 0.000 0.661 138 A CB -0.304 18.688 19.000 -0.012 0.000 0.801 138 A HN 0.569 nan 8.150 nan 0.000 0.452 139 D N -0.418 119.985 120.400 0.006 0.000 2.378 139 D HA -0.033 4.606 4.640 -0.001 0.000 0.227 139 D C 1.452 177.774 176.300 0.037 0.000 1.012 139 D CA 0.164 54.178 54.000 0.023 0.000 0.905 139 D CB -0.211 40.622 40.800 0.056 0.000 0.895 139 D HN 0.572 nan 8.370 nan 0.000 0.532 140 I N 0.880 121.446 120.570 -0.006 0.000 2.399 140 I HA -0.297 3.872 4.170 -0.001 0.000 0.254 140 I C 2.189 178.301 176.117 -0.008 0.000 1.146 140 I CA 0.781 62.056 61.300 -0.042 0.000 1.412 140 I CB 0.124 37.945 38.000 -0.299 0.000 1.076 140 I HN -0.068 nan 8.210 nan 0.000 0.432 141 V N -1.376 118.518 119.914 -0.032 0.000 2.370 141 V HA -0.337 3.782 4.120 -0.001 0.000 0.252 141 V C 2.280 178.349 176.094 -0.041 0.000 1.068 141 V CA 2.078 64.359 62.300 -0.033 0.000 1.061 141 V CB -1.321 30.483 31.823 -0.032 0.000 0.656 141 V HN 0.419 nan 8.190 nan 0.000 0.455 142 K N -0.273 120.082 120.400 -0.076 0.000 2.280 142 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 142 K C 1.797 178.241 176.600 -0.261 0.000 1.047 142 K CA 1.929 58.105 56.287 -0.184 0.000 0.942 142 K CB -0.295 32.047 32.500 -0.263 0.000 0.739 142 K HN 0.710 nan 8.250 nan 0.000 0.457 143 H N -0.651 118.418 119.070 -0.002 0.000 2.586 143 H HA 0.203 4.758 4.556 -0.001 0.000 0.273 143 H C -0.126 175.224 175.328 0.037 0.000 0.997 143 H CA -0.330 55.738 56.048 0.033 0.000 1.177 143 H CB 0.345 30.148 29.762 0.069 0.000 1.471 143 H HN -0.076 nan 8.280 nan 0.000 0.538 144 L N 1.652 122.927 121.223 0.086 0.000 2.397 144 L HA 0.183 4.522 4.340 -0.001 0.000 0.271 144 L C 0.071 176.949 176.870 0.014 0.000 1.148 144 L CA 0.078 54.957 54.840 0.066 0.000 0.825 144 L CB 0.941 43.014 42.059 0.023 0.000 1.117 144 L HN 0.263 nan 8.230 nan 0.000 0.456 145 Q N 2.899 122.705 119.800 0.010 0.000 2.359 145 Q HA 0.312 4.651 4.340 -0.001 0.000 0.275 145 Q C -1.762 174.232 176.000 -0.010 0.000 1.082 145 Q CA -1.793 53.974 55.803 -0.061 0.000 0.849 145 Q CB 1.744 30.349 28.738 -0.222 0.000 1.377 145 Q HN 0.303 nan 8.270 nan 0.000 0.452 146 P HA -0.196 nan 4.420 nan 0.000 0.216 146 P C 0.449 177.759 177.300 0.017 0.000 1.150 146 P CA 1.466 64.564 63.100 -0.003 0.000 0.843 146 P CB 0.153 31.847 31.700 -0.011 0.000 0.787 147 N N -2.359 116.353 118.700 0.021 0.000 2.270 147 N HA -0.006 4.733 4.740 -0.001 0.000 0.198 147 N C -0.355 175.224 175.510 0.115 0.000 1.117 147 N CA 0.281 53.364 53.050 0.056 0.000 0.845 147 N CB -1.221 37.294 38.487 0.047 0.000 0.980 147 N HN -0.082 nan 8.380 nan 0.000 0.486 148 T N 1.424 116.065 114.554 0.145 0.000 2.765 148 T HA 0.012 4.362 4.350 -0.001 0.000 0.284 148 T C 1.022 175.777 174.700 0.091 0.000 0.946 148 T CA 0.227 62.443 62.100 0.194 0.000 1.185 148 T CB 1.125 70.127 68.868 0.223 0.000 0.887 148 T HN 0.197 nan 8.240 nan 0.000 0.532 149 K N 3.606 124.047 120.400 0.069 0.000 2.244 149 K HA 0.310 4.629 4.320 -0.001 0.000 0.200 149 K C 0.262 176.882 176.600 0.034 0.000 1.052 149 K CA 0.654 56.977 56.287 0.060 0.000 0.980 149 K CB 0.440 32.991 32.500 0.085 0.000 0.838 149 K HN 0.613 nan 8.250 nan 0.000 0.481 150 I N 1.056 121.637 120.570 0.019 0.000 2.545 150 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 150 I C -1.180 174.950 176.117 0.021 0.000 1.040 150 I CA -1.313 60.002 61.300 0.025 0.000 1.068 150 I CB 2.460 40.509 38.000 0.082 0.000 1.251 150 I HN -0.341 nan 8.210 nan 0.000 0.424 151 V N 5.997 125.933 119.914 0.036 0.000 2.409 151 V HA 0.339 4.459 4.120 -0.001 0.000 0.291 151 V C -0.878 175.309 176.094 0.154 0.000 1.020 151 V CA -0.567 61.776 62.300 0.071 0.000 0.848 151 V CB 1.629 33.442 31.823 -0.016 0.000 0.990 151 V HN 0.428 nan 8.190 nan 0.000 0.430 152 F N 6.377 126.402 119.950 0.124 0.000 2.388 152 F HA 0.664 5.190 4.527 -0.001 0.000 0.358 152 F C -0.393 175.537 175.800 0.216 0.000 1.122 152 F CA -0.490 57.592 58.000 0.136 0.000 1.056 152 F CB 0.841 39.902 39.000 0.102 0.000 1.155 152 F HN 0.291 nan 8.300 nan 0.000 0.461 153 L N 4.693 125.872 121.223 -0.073 0.000 2.334 153 L HA 0.577 4.917 4.340 -0.001 0.000 0.272 153 L C -0.742 176.206 176.870 0.129 0.000 1.020 153 L CA -0.855 54.088 54.840 0.172 0.000 0.812 153 L CB 1.994 44.114 42.059 0.101 0.000 1.264 153 L HN 0.550 nan 8.230 nan 0.000 0.439 154 E N 1.317 121.731 120.200 0.358 0.000 2.294 154 E HA 0.362 4.712 4.350 -0.001 0.000 0.272 154 E C -1.734 174.809 176.600 -0.096 0.000 0.896 154 E CA -0.189 56.299 56.400 0.148 0.000 0.802 154 E CB 1.944 31.781 29.700 0.229 0.000 1.267 154 E HN 0.457 nan 8.360 nan 0.000 0.406 155 S N 4.998 120.644 115.700 -0.090 0.000 2.677 155 S HA 0.532 5.002 4.470 -0.001 0.000 0.283 155 S C -2.723 171.829 174.600 -0.080 0.000 1.159 155 S CA -1.389 56.673 58.200 -0.230 0.000 1.001 155 S CB 1.233 64.306 63.200 -0.212 0.000 1.032 155 S HN 0.354 nan 8.310 nan 0.000 0.487 156 P HA 0.246 nan 4.420 nan 0.000 0.271 156 P C 0.241 177.339 177.300 -0.337 0.000 1.233 156 P CA -0.125 62.671 63.100 -0.506 0.000 0.789 156 P CB 0.286 31.408 31.700 -0.963 0.000 0.951 157 G N 0.468 109.084 108.800 -0.306 0.000 2.569 157 G HA2 0.212 4.171 3.960 -0.001 0.000 0.249 157 G HA3 0.212 4.171 3.960 -0.001 0.000 0.249 157 G C -0.201 174.625 174.900 -0.123 0.000 1.216 157 G CA -0.259 44.735 45.100 -0.176 0.000 0.845 157 G HN 0.417 nan 8.290 nan 0.000 0.568 158 S N -0.185 115.508 115.700 -0.011 0.000 2.549 158 S HA 0.202 4.672 4.470 -0.001 0.000 0.283 158 S C 1.520 176.101 174.600 -0.031 0.000 1.320 158 S CA 0.321 58.539 58.200 0.029 0.000 1.058 158 S CB 0.160 63.468 63.200 0.180 0.000 0.882 158 S HN 0.636 nan 8.310 nan 0.000 0.498 159 I N 0.297 120.819 120.570 -0.080 0.000 4.519 159 I HA -0.428 3.741 4.170 -0.001 0.000 0.056 159 I C 1.858 177.882 176.117 -0.154 0.000 0.610 159 I CA 1.947 63.184 61.300 -0.104 0.000 0.951 159 I CB -1.834 36.145 38.000 -0.035 0.000 0.858 159 I HN 0.715 nan 8.210 nan 0.000 0.164 160 T N -1.234 113.244 114.554 -0.127 0.000 3.065 160 T HA 0.269 4.618 4.350 -0.001 0.000 0.252 160 T C 0.940 175.542 174.700 -0.163 0.000 1.099 160 T CA 0.622 62.637 62.100 -0.142 0.000 1.063 160 T CB 0.463 69.294 68.868 -0.061 0.000 0.948 160 T HN 0.397 nan 8.240 nan 0.000 0.506 161 M N -0.281 119.194 119.600 -0.207 0.000 2.818 161 M HA -0.135 4.345 4.480 -0.001 0.000 0.204 161 M C -0.776 175.344 176.300 -0.300 0.000 0.552 161 M CA 0.254 55.367 55.300 -0.312 0.000 0.687 161 M CB -3.049 29.357 32.600 -0.323 0.000 2.512 161 M HN 0.414 nan 8.290 nan 0.000 0.563 162 E N 0.388 120.460 120.200 -0.214 0.000 2.344 162 E HA 0.464 4.813 4.350 -0.001 0.000 0.270 162 E C 0.262 176.730 176.600 -0.219 0.000 1.021 162 E CA -0.244 56.062 56.400 -0.156 0.000 0.887 162 E CB 0.966 30.627 29.700 -0.066 0.000 0.997 162 E HN 0.221 nan 8.360 nan 0.000 0.429 163 V N 4.771 124.607 119.914 -0.131 0.000 2.465 163 V HA 0.070 4.189 4.120 -0.001 0.000 0.279 163 V C 0.194 176.376 176.094 0.146 0.000 1.045 163 V CA -0.690 61.561 62.300 -0.080 0.000 0.938 163 V CB 0.609 32.404 31.823 -0.047 0.000 0.986 163 V HN 0.660 nan 8.190 nan 0.000 0.467 164 H N 2.487 121.605 119.070 0.080 0.000 2.707 164 H HA 0.111 4.667 4.556 -0.001 0.000 0.359 164 H C 0.060 175.287 175.328 -0.168 0.000 1.113 164 H CA -0.267 55.790 56.048 0.014 0.000 1.422 164 H CB 0.673 30.427 29.762 -0.014 0.000 1.443 164 H HN 0.609 nan 8.280 nan 0.000 0.591 165 D N 3.267 123.390 120.400 -0.461 0.000 2.517 165 D HA 0.041 4.680 4.640 -0.001 0.000 0.220 165 D C 0.983 177.113 176.300 -0.282 0.000 1.158 165 D CA -0.128 53.340 54.000 -0.888 0.000 0.992 165 D CB -0.092 39.856 40.800 -1.420 0.000 1.058 165 D HN 0.205 nan 8.370 nan 0.000 0.516 166 V N 4.768 124.631 119.914 -0.085 0.000 2.252 166 V HA -0.197 3.922 4.120 -0.001 0.000 0.249 166 V C -0.576 175.574 176.094 0.094 0.000 1.056 166 V CA 1.646 63.962 62.300 0.028 0.000 1.022 166 V CB -1.230 30.652 31.823 0.099 0.000 0.641 166 V HN 0.463 nan 8.190 nan 0.000 0.445 167 P HA -0.239 nan 4.420 nan 0.000 0.216 167 P C 1.655 178.980 177.300 0.041 0.000 1.157 167 P CA 2.434 65.634 63.100 0.166 0.000 0.880 167 P CB -0.180 31.633 31.700 0.189 0.000 0.791 168 A N -1.230 121.574 122.820 -0.027 0.000 1.897 168 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 168 A C 2.253 179.795 177.584 -0.070 0.000 1.181 168 A CA 1.233 53.238 52.037 -0.054 0.000 0.620 168 A CB -1.462 17.480 19.000 -0.097 0.000 0.821 168 A HN 0.093 nan 8.150 nan 0.000 0.443 169 I N -0.542 119.967 120.570 -0.102 0.000 2.142 169 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 169 I C 2.405 178.463 176.117 -0.100 0.000 1.078 169 I CA 1.226 62.442 61.300 -0.140 0.000 1.343 169 I CB -0.430 37.446 38.000 -0.206 0.000 1.046 169 I HN 0.149 nan 8.210 nan 0.000 0.405 170 V N 1.172 121.058 119.914 -0.047 0.000 2.255 170 V HA -0.345 3.774 4.120 -0.001 0.000 0.247 170 V C 2.750 178.831 176.094 -0.023 0.000 1.051 170 V CA 2.178 64.466 62.300 -0.019 0.000 1.018 170 V CB -1.047 30.798 31.823 0.038 0.000 0.641 170 V HN 0.526 nan 8.190 nan 0.000 0.445 171 A N -0.239 122.573 122.820 -0.014 0.000 1.948 171 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 171 A C 2.390 179.958 177.584 -0.027 0.000 1.177 171 A CA 2.398 54.425 52.037 -0.017 0.000 0.636 171 A CB -0.781 18.214 19.000 -0.010 0.000 0.815 171 A HN 0.620 nan 8.150 nan 0.000 0.449 172 A N -0.769 122.026 122.820 -0.041 0.000 1.898 172 A HA 0.058 4.377 4.320 -0.001 0.000 0.216 172 A C 2.242 179.796 177.584 -0.049 0.000 1.181 172 A CA 1.652 53.661 52.037 -0.047 0.000 0.620 172 A CB -0.888 18.075 19.000 -0.062 0.000 0.819 172 A HN 0.374 nan 8.150 nan 0.000 0.442 173 V N 0.365 120.241 119.914 -0.063 0.000 2.261 173 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 173 V C 2.694 178.767 176.094 -0.035 0.000 1.047 173 V CA 2.032 64.298 62.300 -0.058 0.000 1.015 173 V CB -0.793 30.986 31.823 -0.073 0.000 0.642 173 V HN 0.440 nan 8.190 nan 0.000 0.446 174 R N 0.893 121.375 120.500 -0.030 0.000 2.152 174 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 174 R C 2.553 178.843 176.300 -0.016 0.000 1.117 174 R CA 1.601 57.689 56.100 -0.020 0.000 0.981 174 R CB -1.290 29.000 30.300 -0.017 0.000 0.870 174 R HN 0.742 nan 8.270 nan 0.000 0.451 175 S N -0.644 115.045 115.700 -0.019 0.000 2.481 175 S HA -0.028 4.442 4.470 -0.001 0.000 0.231 175 S C 1.820 176.412 174.600 -0.013 0.000 0.996 175 S CA 0.992 59.183 58.200 -0.015 0.000 0.942 175 S CB 0.063 63.254 63.200 -0.016 0.000 0.768 175 S HN 0.057 nan 8.310 nan 0.000 0.520 176 V N -0.208 119.698 119.914 -0.015 0.000 3.137 176 V HA 0.333 4.452 4.120 -0.001 0.000 0.236 176 V C 0.349 176.440 176.094 -0.006 0.000 1.260 176 V CA 0.222 62.515 62.300 -0.011 0.000 1.244 176 V CB 0.862 32.676 31.823 -0.015 0.000 1.016 176 V HN 0.366 nan 8.190 nan 0.000 0.477 177 V N 2.818 122.728 119.914 -0.007 0.000 2.384 177 V HA 0.277 4.396 4.120 -0.001 0.000 0.257 177 V C -1.683 174.409 176.094 -0.004 0.000 0.969 177 V CA -0.768 61.532 62.300 0.000 0.000 0.910 177 V CB 0.956 32.783 31.823 0.008 0.000 1.150 177 V HN 0.316 nan 8.190 nan 0.000 0.481 178 P HA -0.155 nan 4.420 nan 0.000 0.219 178 P C 0.883 178.181 177.300 -0.004 0.000 1.146 178 P CA 1.415 64.512 63.100 -0.006 0.000 0.808 178 P CB 0.257 31.955 31.700 -0.003 0.000 0.779 179 D N -0.765 119.638 120.400 0.003 0.000 2.328 179 D HA 0.131 4.770 4.640 -0.001 0.000 0.226 179 D C 0.571 176.873 176.300 0.003 0.000 1.066 179 D CA -0.414 53.591 54.000 0.009 0.000 0.861 179 D CB -0.713 40.100 40.800 0.022 0.000 0.912 179 D HN 0.032 nan 8.370 nan 0.000 0.521 180 A N 0.797 123.614 122.820 -0.006 0.000 2.466 180 A HA 0.329 4.648 4.320 -0.001 0.000 0.238 180 A C 0.394 177.945 177.584 -0.055 0.000 1.074 180 A CA -0.223 51.804 52.037 -0.016 0.000 0.774 180 A CB 0.163 19.154 19.000 -0.015 0.000 1.015 180 A HN 0.260 nan 8.150 nan 0.000 0.498 181 I N 2.574 123.088 120.570 -0.092 0.000 2.297 181 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 181 I C -0.072 175.965 176.117 -0.134 0.000 1.033 181 I CA 0.077 61.257 61.300 -0.200 0.000 1.253 181 I CB 0.091 37.815 38.000 -0.461 0.000 1.396 181 I HN 0.390 nan 8.210 nan 0.000 0.476 182 I N 7.194 127.696 120.570 -0.112 0.000 2.336 182 I HA 0.428 4.597 4.170 -0.001 0.000 0.292 182 I C 0.108 176.168 176.117 -0.096 0.000 0.991 182 I CA -0.253 61.002 61.300 -0.076 0.000 1.227 182 I CB 1.121 39.090 38.000 -0.050 0.000 1.366 182 I HN 0.412 nan 8.210 nan 0.000 0.466 183 M N 6.872 126.399 119.600 -0.121 0.000 2.591 183 M HA 0.603 5.083 4.480 -0.001 0.000 0.306 183 M C -0.989 175.091 176.300 -0.366 0.000 1.190 183 M CA -0.696 54.485 55.300 -0.198 0.000 0.889 183 M CB 3.362 35.862 32.600 -0.166 0.000 1.728 183 M HN 0.483 nan 8.290 nan 0.000 0.458 184 I N 0.852 121.225 120.570 -0.328 0.000 2.619 184 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 184 I C -1.329 174.633 176.117 -0.258 0.000 1.100 184 I CA -0.477 60.635 61.300 -0.313 0.000 1.043 184 I CB 1.864 39.847 38.000 -0.028 0.000 1.239 184 I HN 0.619 nan 8.210 nan 0.000 0.420 185 D N 6.426 126.687 120.400 -0.232 0.000 2.374 185 D HA 0.076 4.715 4.640 -0.001 0.000 0.240 185 D C -0.139 176.241 176.300 0.134 0.000 1.229 185 D CA 0.439 54.474 54.000 0.059 0.000 0.895 185 D CB 0.327 41.278 40.800 0.251 0.000 1.046 185 D HN 0.615 nan 8.370 nan 0.000 0.498 186 N N 2.547 121.339 118.700 0.154 0.000 2.376 186 N HA 0.021 4.761 4.740 -0.001 0.000 0.249 186 N C 0.582 176.265 175.510 0.288 0.000 1.140 186 N CA -0.185 53.001 53.050 0.228 0.000 0.870 186 N CB 0.471 39.085 38.487 0.211 0.000 1.124 186 N HN 0.235 nan 8.380 nan 0.000 0.505 187 T N -0.618 114.122 114.554 0.310 0.000 2.812 187 T HA -0.131 4.218 4.350 -0.001 0.000 0.264 187 T C 1.231 176.273 174.700 0.571 0.000 1.042 187 T CA 0.686 62.980 62.100 0.323 0.000 1.140 187 T CB -0.243 68.749 68.868 0.207 0.000 0.870 187 T HN 0.476 nan 8.240 nan 0.000 0.445 188 W N 2.172 123.786 121.300 0.524 0.000 2.321 188 W HA -0.160 4.500 4.660 -0.001 0.000 0.306 188 W C 2.434 179.208 176.519 0.425 0.000 1.217 188 W CA 1.410 59.072 57.345 0.528 0.000 1.257 188 W CB -0.323 29.291 29.460 0.256 0.000 1.145 188 W HN 0.224 nan 8.180 nan 0.000 0.509 189 A N -0.135 123.063 122.820 0.631 0.000 2.206 189 A HA 0.349 4.668 4.320 -0.001 0.000 0.211 189 A C 1.582 179.296 177.584 0.218 0.000 1.158 189 A CA 1.189 53.492 52.037 0.443 0.000 0.761 189 A CB -1.186 18.136 19.000 0.538 0.000 0.801 189 A HN 1.028 nan 8.150 nan 0.000 0.473 190 A N -2.540 120.423 122.820 0.238 0.000 2.826 190 A HA 0.101 4.420 4.320 -0.001 0.000 0.274 190 A C 2.070 179.739 177.584 0.143 0.000 1.443 190 A CA 1.492 53.639 52.037 0.184 0.000 0.833 190 A CB -2.070 17.005 19.000 0.126 0.000 1.023 190 A HN 2.474 nan 8.150 nan 0.000 0.600 191 G N -3.664 105.234 108.800 0.164 0.000 2.189 191 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.267 191 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.267 191 G C 1.660 176.608 174.900 0.079 0.000 0.975 191 G CA 1.900 47.070 45.100 0.118 0.000 0.644 191 G HN 2.327 nan 8.290 nan 0.000 0.537 192 V N -2.994 116.974 119.914 0.091 0.000 3.473 192 V HA 0.495 4.614 4.120 -0.001 0.000 0.253 192 V C 2.224 178.363 176.094 0.075 0.000 1.340 192 V CA 1.138 63.473 62.300 0.059 0.000 1.103 192 V CB -0.236 31.617 31.823 0.050 0.000 0.881 192 V HN 0.240 nan 8.190 nan 0.000 0.451 193 L N -0.294 121.012 121.223 0.139 0.000 2.478 193 L HA 0.337 4.677 4.340 -0.001 0.000 0.223 193 L C 0.599 177.559 176.870 0.149 0.000 1.140 193 L CA 1.044 56.011 54.840 0.212 0.000 0.842 193 L CB 0.037 42.309 42.059 0.355 0.000 0.953 193 L HN 0.445 nan 8.230 nan 0.000 0.452 194 F N 0.818 120.664 119.950 -0.172 0.000 2.671 194 F HA 0.345 4.871 4.527 -0.002 0.000 0.332 194 F C -0.360 175.316 175.800 -0.208 0.000 1.189 194 F CA -1.074 56.645 58.000 -0.468 0.000 0.988 194 F CB 0.930 39.322 39.000 -1.014 0.000 1.258 194 F HN -0.297 nan 8.300 nan 0.000 0.471 195 K N 5.936 125.961 120.400 -0.624 0.000 2.142 195 K HA 0.367 4.686 4.320 -0.001 0.000 0.250 195 K C 0.970 177.288 176.600 -0.471 0.000 1.148 195 K CA 0.376 56.441 56.287 -0.370 0.000 1.040 195 K CB 0.966 33.377 32.500 -0.149 0.000 1.569 195 K HN 0.813 nan 8.250 nan 0.000 0.361 196 A N 2.621 125.144 122.820 -0.494 0.000 1.917 196 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 196 A C 1.780 179.328 177.584 -0.060 0.000 1.182 196 A CA 1.358 53.219 52.037 -0.293 0.000 0.633 196 A CB -0.183 18.824 19.000 0.011 0.000 0.819 196 A HN 0.461 nan 8.150 nan 0.000 0.448 197 L N 0.092 121.283 121.223 -0.054 0.000 2.201 197 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 197 L C 1.349 178.197 176.870 -0.036 0.000 1.105 197 L CA 1.631 56.455 54.840 -0.026 0.000 0.775 197 L CB -0.893 41.147 42.059 -0.032 0.000 0.913 197 L HN 0.300 nan 8.230 nan 0.000 0.440 198 D N -1.466 118.899 120.400 -0.058 0.000 2.348 198 D HA -0.101 4.539 4.640 -0.001 0.000 0.216 198 D C 1.543 177.700 176.300 -0.239 0.000 0.970 198 D CA 0.840 54.753 54.000 -0.144 0.000 0.889 198 D CB 0.001 40.681 40.800 -0.200 0.000 0.912 198 D HN 0.258 nan 8.370 nan 0.000 0.524 199 F N -0.410 119.436 119.950 -0.173 0.000 2.664 199 F HA 0.284 4.810 4.527 -0.001 0.000 0.303 199 F C 1.733 177.499 175.800 -0.057 0.000 1.092 199 F CA -0.026 57.908 58.000 -0.110 0.000 1.305 199 F CB 0.521 39.455 39.000 -0.110 0.000 1.054 199 F HN -0.029 nan 8.300 nan 0.000 0.565 200 G N 1.239 110.063 108.800 0.040 0.000 2.147 200 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.244 200 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.244 200 G C 0.245 175.164 174.900 0.031 0.000 1.005 200 G CA -0.138 44.973 45.100 0.019 0.000 0.713 200 G HN 0.305 nan 8.290 nan 0.000 0.515 201 I N 0.603 121.203 120.570 0.051 0.000 2.519 201 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 201 I C 1.121 177.237 176.117 -0.001 0.000 1.047 201 I CA -0.593 60.723 61.300 0.027 0.000 1.381 201 I CB 0.797 38.829 38.000 0.054 0.000 1.417 201 I HN -0.002 nan 8.210 nan 0.000 0.540 202 D N 3.849 124.231 120.400 -0.030 0.000 2.183 202 D HA 0.043 4.683 4.640 -0.001 0.000 0.205 202 D C 0.044 176.335 176.300 -0.015 0.000 0.962 202 D CA 1.377 55.354 54.000 -0.038 0.000 0.849 202 D CB 0.617 41.355 40.800 -0.103 0.000 0.978 202 D HN 0.165 nan 8.370 nan 0.000 0.488 203 V N 0.606 120.506 119.914 -0.022 0.000 2.623 203 V HA 0.234 4.353 4.120 -0.001 0.000 0.304 203 V C -0.513 175.590 176.094 0.015 0.000 1.054 203 V CA -0.828 61.486 62.300 0.024 0.000 0.882 203 V CB 2.115 33.965 31.823 0.046 0.000 1.002 203 V HN -0.095 nan 8.190 nan 0.000 0.424 204 S N 5.790 121.516 115.700 0.044 0.000 2.474 204 S HA 0.745 5.214 4.470 -0.001 0.000 0.321 204 S C -0.709 173.935 174.600 0.073 0.000 1.080 204 S CA -0.414 57.815 58.200 0.048 0.000 1.106 204 S CB 0.268 63.500 63.200 0.053 0.000 0.984 204 S HN 0.544 nan 8.310 nan 0.000 0.464 205 I N 4.313 124.920 120.570 0.062 0.000 2.460 205 I HA 0.463 4.633 4.170 -0.001 0.000 0.298 205 I C -0.000 176.172 176.117 0.092 0.000 0.989 205 I CA -0.551 60.798 61.300 0.083 0.000 1.173 205 I CB 1.890 39.935 38.000 0.076 0.000 1.338 205 I HN 0.532 nan 8.210 nan 0.000 0.456 206 Q N 3.740 123.593 119.800 0.090 0.000 2.372 206 Q HA 0.576 4.915 4.340 -0.001 0.000 0.273 206 Q C -0.900 175.117 176.000 0.029 0.000 1.078 206 Q CA -0.979 54.867 55.803 0.072 0.000 0.806 206 Q CB 2.683 31.468 28.738 0.079 0.000 1.332 206 Q HN 0.772 nan 8.270 nan 0.000 0.435 207 A N 1.419 124.219 122.820 -0.033 0.000 2.544 207 A HA 0.408 4.727 4.320 -0.001 0.000 0.301 207 A C 1.040 178.552 177.584 -0.120 0.000 1.368 207 A CA 0.381 52.355 52.037 -0.105 0.000 1.045 207 A CB -0.288 18.575 19.000 -0.228 0.000 1.129 207 A HN 0.867 nan 8.150 nan 0.000 0.540 208 A N 2.549 125.341 122.820 -0.047 0.000 2.070 208 A HA -0.042 4.277 4.320 -0.001 0.000 0.220 208 A C 2.092 179.622 177.584 -0.090 0.000 1.159 208 A CA 2.077 54.092 52.037 -0.036 0.000 0.656 208 A CB -0.820 18.190 19.000 0.018 0.000 0.800 208 A HN 0.683 nan 8.150 nan 0.000 0.453 209 T N 0.177 114.653 114.554 -0.130 0.000 2.714 209 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 209 T C 1.592 176.107 174.700 -0.309 0.000 1.036 209 T CA 2.003 63.991 62.100 -0.187 0.000 1.148 209 T CB -0.174 68.568 68.868 -0.210 0.000 0.856 209 T HN 0.462 nan 8.240 nan 0.000 0.462 210 K N 0.175 120.304 120.400 -0.451 0.000 2.916 210 K HA 0.249 4.568 4.320 -0.001 0.000 0.183 210 K C 1.652 177.963 176.600 -0.482 0.000 1.138 210 K CA 0.531 56.387 56.287 -0.719 0.000 1.346 210 K CB -1.060 30.767 32.500 -1.122 0.000 1.866 210 K HN 0.126 nan 8.250 nan 0.000 0.503 211 Y N 1.197 121.362 120.300 -0.226 0.000 2.207 211 Y HA -0.123 4.427 4.550 -0.001 0.000 0.287 211 Y C 2.006 177.889 175.900 -0.027 0.000 1.156 211 Y CA 1.162 59.210 58.100 -0.087 0.000 1.182 211 Y CB -0.600 37.839 38.460 -0.034 0.000 0.979 211 Y HN 0.114 nan 8.280 nan 0.000 0.521 212 L N -1.446 119.835 121.223 0.096 0.000 2.017 212 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 212 L C 2.288 179.203 176.870 0.074 0.000 1.073 212 L CA 1.059 55.948 54.840 0.082 0.000 0.745 212 L CB -0.945 41.144 42.059 0.050 0.000 0.894 212 L HN 0.083 nan 8.230 nan 0.000 0.432 213 V N -0.140 119.797 119.914 0.039 0.000 2.270 213 V HA -0.129 3.990 4.120 -0.001 0.000 0.245 213 V C 1.888 178.097 176.094 0.193 0.000 1.043 213 V CA 1.874 64.220 62.300 0.076 0.000 1.014 213 V CB -0.967 30.868 31.823 0.020 0.000 0.645 213 V HN 0.755 nan 8.190 nan 0.000 0.447 214 G N -1.001 107.844 108.800 0.075 0.000 2.179 214 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 214 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 214 G C 0.337 175.166 174.900 -0.118 0.000 0.977 214 G CA 0.795 45.910 45.100 0.024 0.000 0.641 214 G HN 0.685 nan 8.290 nan 0.000 0.533 215 H N -0.825 118.276 119.070 0.052 0.000 3.230 215 H HA 0.451 5.006 4.556 -0.002 0.000 0.259 215 H C 1.525 176.842 175.328 -0.020 0.000 1.195 215 H CA 0.448 56.587 56.048 0.153 0.000 1.112 215 H CB 0.750 30.654 29.762 0.236 0.000 1.638 215 H HN 0.434 nan 8.280 nan 0.000 0.624 216 S N 1.018 116.691 115.700 -0.045 0.000 3.561 216 S HA -0.190 4.279 4.470 -0.001 0.000 0.318 216 S C 0.520 175.101 174.600 -0.033 0.000 1.181 216 S CA 1.258 59.389 58.200 -0.116 0.000 0.916 216 S CB -1.132 61.942 63.200 -0.210 0.000 0.966 216 S HN 0.854 nan 8.310 nan 0.000 0.550 217 D N -0.996 119.417 120.400 0.021 0.000 2.539 217 D HA 0.574 5.213 4.640 -0.001 0.000 0.232 217 D C 0.088 176.397 176.300 0.014 0.000 1.256 217 D CA 0.519 54.536 54.000 0.028 0.000 0.810 217 D CB 0.028 40.865 40.800 0.062 0.000 1.090 217 D HN 0.621 nan 8.370 nan 0.000 0.519 218 A N 0.319 123.140 122.820 0.001 0.000 2.539 218 A HA 0.763 5.082 4.320 -0.001 0.000 0.296 218 A C -1.034 176.536 177.584 -0.022 0.000 1.073 218 A CA -0.826 51.210 52.037 -0.002 0.000 0.700 218 A CB 1.636 20.643 19.000 0.012 0.000 1.296 218 A HN 0.101 nan 8.150 nan 0.000 0.405 219 M N 1.903 121.495 119.600 -0.013 0.000 2.383 219 M HA 0.753 5.232 4.480 -0.001 0.000 0.325 219 M C -0.809 175.498 176.300 0.011 0.000 1.092 219 M CA -0.475 54.815 55.300 -0.018 0.000 0.961 219 M CB 1.954 34.545 32.600 -0.015 0.000 1.672 219 M HN 0.746 nan 8.290 nan 0.000 0.438 220 I N 0.620 121.199 120.570 0.016 0.000 2.746 220 I HA 0.648 4.818 4.170 -0.001 0.000 0.290 220 I C -1.556 174.606 176.117 0.074 0.000 1.600 220 I CA -0.210 61.127 61.300 0.061 0.000 1.019 220 I CB 1.880 39.913 38.000 0.055 0.000 1.426 220 I HN 0.770 nan 8.210 nan 0.000 0.460 221 G N 3.395 112.293 108.800 0.163 0.000 2.420 221 G HA2 0.736 4.695 3.960 -0.001 0.000 0.331 221 G HA3 0.736 4.695 3.960 -0.001 0.000 0.331 221 G C -0.925 174.171 174.900 0.327 0.000 1.168 221 G CA -0.336 44.881 45.100 0.196 0.000 0.936 221 G HN 0.735 nan 8.290 nan 0.000 0.479 222 T N -1.998 112.714 114.554 0.263 0.000 2.900 222 T HA 0.753 5.102 4.350 -0.001 0.000 0.295 222 T C -0.513 174.365 174.700 0.297 0.000 1.044 222 T CA -0.671 61.600 62.100 0.286 0.000 0.995 222 T CB 2.148 71.111 68.868 0.158 0.000 1.072 222 T HN 1.388 nan 8.240 nan 0.000 0.473 223 A N 2.362 125.404 122.820 0.370 0.000 2.375 223 A HA 0.674 4.994 4.320 -0.001 0.000 0.291 223 A C -0.468 177.248 177.584 0.219 0.000 1.160 223 A CA -0.749 51.464 52.037 0.293 0.000 0.747 223 A CB 0.969 20.210 19.000 0.402 0.000 1.170 223 A HN 0.865 nan 8.150 nan 0.000 0.458 224 V N 1.844 121.836 119.914 0.130 0.000 2.432 224 V HA 0.298 4.417 4.120 -0.001 0.000 0.275 224 V C 0.066 176.199 176.094 0.065 0.000 1.043 224 V CA -0.352 61.984 62.300 0.060 0.000 0.925 224 V CB 0.715 32.548 31.823 0.018 0.000 0.985 224 V HN 0.942 nan 8.190 nan 0.000 0.466 225 C N 5.285 124.613 119.300 0.045 0.000 2.456 225 C HA 0.519 4.979 4.460 -0.001 0.000 0.325 225 C C 0.490 175.505 174.990 0.042 0.000 1.217 225 C CA -1.233 57.851 59.018 0.110 0.000 1.687 225 C CB 1.187 29.094 27.740 0.278 0.000 2.270 225 C HN 1.023 nan 8.230 nan 0.000 0.499 226 N N 1.852 120.588 118.700 0.060 0.000 2.326 226 N HA 0.207 4.947 4.740 -0.001 0.000 0.239 226 N C 0.897 176.474 175.510 0.112 0.000 1.301 226 N CA 0.278 53.357 53.050 0.048 0.000 0.909 226 N CB 0.353 38.860 38.487 0.034 0.000 1.156 226 N HN 0.721 nan 8.380 nan 0.000 0.462 227 A N 0.446 123.323 122.820 0.095 0.000 1.917 227 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 227 A C 2.218 179.911 177.584 0.180 0.000 1.182 227 A CA 1.974 54.105 52.037 0.155 0.000 0.633 227 A CB -0.859 18.202 19.000 0.101 0.000 0.819 227 A HN 0.822 nan 8.150 nan 0.000 0.448 228 R N -0.857 119.720 120.500 0.130 0.000 2.096 228 R HA -0.202 4.137 4.340 -0.001 0.000 0.240 228 R C 1.705 178.119 176.300 0.190 0.000 1.139 228 R CA 2.288 58.463 56.100 0.126 0.000 0.952 228 R CB -0.549 29.800 30.300 0.081 0.000 0.854 228 R HN 0.555 nan 8.270 nan 0.000 0.436 229 C N -1.036 118.404 119.300 0.234 0.000 2.912 229 C HA 0.114 4.573 4.460 -0.001 0.000 0.274 229 C C 1.825 177.100 174.990 0.474 0.000 1.248 229 C CA -1.233 58.009 59.018 0.372 0.000 1.694 229 C CB -1.150 26.732 27.740 0.237 0.000 2.024 229 C HN 0.721 nan 8.230 nan 0.000 0.605 230 W N 2.530 123.932 121.300 0.170 0.000 2.354 230 W HA -0.132 4.527 4.660 -0.001 0.000 0.315 230 W C 2.263 178.841 176.519 0.098 0.000 1.206 230 W CA 1.985 59.410 57.345 0.133 0.000 1.290 230 W CB -0.787 28.720 29.460 0.079 0.000 1.152 230 W HN 0.445 nan 8.180 nan 0.000 0.489 231 E N -0.253 119.884 120.200 -0.105 0.000 2.086 231 E HA -0.392 3.957 4.350 -0.001 0.000 0.200 231 E C 2.249 178.719 176.600 -0.216 0.000 1.012 231 E CA 2.239 58.436 56.400 -0.337 0.000 0.812 231 E CB -0.564 29.002 29.700 -0.224 0.000 0.743 231 E HN 0.530 nan 8.360 nan 0.000 0.453 232 Q N -0.152 119.585 119.800 -0.105 0.000 2.123 232 Q HA -0.160 4.179 4.340 -0.001 0.000 0.199 232 Q C 2.289 178.102 176.000 -0.311 0.000 0.966 232 Q CA 0.992 56.661 55.803 -0.224 0.000 0.845 232 Q CB -0.090 28.482 28.738 -0.278 0.000 0.907 232 Q HN 0.326 nan 8.270 nan 0.000 0.439 233 L N 1.294 122.420 121.223 -0.162 0.000 2.017 233 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 233 L C 2.421 179.323 176.870 0.054 0.000 1.073 233 L CA 1.963 56.807 54.840 0.008 0.000 0.745 233 L CB -0.910 41.386 42.059 0.395 0.000 0.894 233 L HN 0.239 nan 8.230 nan 0.000 0.432 234 R N -0.827 119.671 120.500 -0.002 0.000 2.066 234 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 234 R C 2.019 178.289 176.300 -0.050 0.000 1.131 234 R CA 1.357 57.431 56.100 -0.043 0.000 0.955 234 R CB -0.027 30.099 30.300 -0.291 0.000 0.851 234 R HN 0.356 nan 8.270 nan 0.000 0.432 235 E N 0.493 120.622 120.200 -0.118 0.000 2.106 235 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 235 E C 1.657 178.268 176.600 0.019 0.000 0.984 235 E CA 0.880 57.243 56.400 -0.062 0.000 0.806 235 E CB -0.257 29.369 29.700 -0.124 0.000 0.750 235 E HN 0.375 nan 8.360 nan 0.000 0.458 236 N N 0.817 119.499 118.700 -0.031 0.000 2.300 236 N HA -0.037 4.702 4.740 -0.001 0.000 0.179 236 N C 1.678 177.218 175.510 0.050 0.000 1.016 236 N CA 1.168 54.209 53.050 -0.014 0.000 0.876 236 N CB -0.224 38.207 38.487 -0.093 0.000 0.979 236 N HN 0.119 nan 8.380 nan 0.000 0.432 237 A N 0.076 122.949 122.820 0.089 0.000 1.930 237 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 237 A C 2.085 179.727 177.584 0.096 0.000 1.175 237 A CA 0.855 52.977 52.037 0.142 0.000 0.627 237 A CB -0.868 18.243 19.000 0.185 0.000 0.815 237 A HN 0.329 nan 8.150 nan 0.000 0.443 238 Y N 0.114 120.400 120.300 -0.023 0.000 2.165 238 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 238 Y C 1.923 177.830 175.900 0.010 0.000 1.155 238 Y CA 1.416 59.506 58.100 -0.015 0.000 1.164 238 Y CB -0.144 38.303 38.460 -0.022 0.000 0.978 238 Y HN 0.200 nan 8.280 nan 0.000 0.513 239 L N -0.340 120.914 121.223 0.051 0.000 2.265 239 L HA -0.214 4.126 4.340 -0.001 0.000 0.215 239 L C 1.672 178.517 176.870 -0.042 0.000 1.117 239 L CA 1.479 56.315 54.840 -0.006 0.000 0.782 239 L CB -1.039 41.041 42.059 0.035 0.000 0.914 239 L HN 0.348 nan 8.230 nan 0.000 0.441 240 M N -1.084 118.504 119.600 -0.020 0.000 2.494 240 M HA 0.252 4.731 4.480 -0.001 0.000 0.232 240 M C 1.405 177.679 176.300 -0.042 0.000 1.137 240 M CA 0.387 55.685 55.300 -0.002 0.000 1.012 240 M CB -1.201 31.433 32.600 0.057 0.000 1.567 240 M HN 0.325 nan 8.290 nan 0.000 0.486 241 G N 1.235 109.947 108.800 -0.148 0.000 2.203 241 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.263 241 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.263 241 G C 0.074 174.907 174.900 -0.112 0.000 1.012 241 G CA 0.055 45.038 45.100 -0.195 0.000 0.749 241 G HN 0.464 nan 8.290 nan 0.000 0.512 242 Q N -0.318 119.442 119.800 -0.066 0.000 2.297 242 Q HA 0.604 4.944 4.340 -0.001 0.000 0.267 242 Q C 0.894 176.822 176.000 -0.120 0.000 1.006 242 Q CA 0.801 56.578 55.803 -0.043 0.000 0.896 242 Q CB 0.881 29.631 28.738 0.019 0.000 1.186 242 Q HN 0.941 nan 8.270 nan 0.000 0.392 243 M N -0.888 118.659 119.600 -0.089 0.000 3.012 243 M HA 0.654 5.133 4.480 -0.001 0.000 0.272 243 M C -1.529 174.759 176.300 -0.021 0.000 1.187 243 M CA -1.098 54.147 55.300 -0.092 0.000 0.813 243 M CB 1.639 34.180 32.600 -0.098 0.000 1.626 243 M HN 0.163 nan 8.290 nan 0.000 0.507 244 V N 1.192 121.118 119.914 0.019 0.000 2.914 244 V HA 0.513 4.632 4.120 -0.001 0.000 0.314 244 V C -1.322 174.878 176.094 0.177 0.000 1.084 244 V CA -0.322 62.032 62.300 0.091 0.000 0.963 244 V CB 2.335 34.223 31.823 0.108 0.000 1.025 244 V HN 1.025 nan 8.190 nan 0.000 0.432 245 D N 3.942 124.415 120.400 0.122 0.000 2.362 245 D HA 0.214 4.853 4.640 -0.001 0.000 0.242 245 D C 0.914 177.261 176.300 0.078 0.000 1.132 245 D CA 0.261 54.331 54.000 0.118 0.000 0.907 245 D CB 2.120 42.944 40.800 0.041 0.000 1.195 245 D HN 0.628 nan 8.370 nan 0.000 0.429 246 A N 2.844 125.667 122.820 0.005 0.000 1.908 246 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 246 A C 1.680 179.163 177.584 -0.169 0.000 1.181 246 A CA 2.071 53.940 52.037 -0.279 0.000 0.627 246 A CB -0.708 18.178 19.000 -0.190 0.000 0.818 246 A HN 0.717 nan 8.150 nan 0.000 0.445 247 D N -0.897 119.456 120.400 -0.079 0.000 2.104 247 D HA -0.099 4.541 4.640 -0.001 0.000 0.194 247 D C 2.015 178.330 176.300 0.025 0.000 0.994 247 D CA 1.923 55.900 54.000 -0.039 0.000 0.830 247 D CB -0.346 40.423 40.800 -0.050 0.000 0.959 247 D HN 0.416 nan 8.370 nan 0.000 0.452 248 T N 0.003 114.563 114.554 0.009 0.000 2.788 248 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 248 T C 2.008 176.715 174.700 0.012 0.000 1.044 248 T CA 1.285 63.398 62.100 0.022 0.000 1.139 248 T CB -0.393 68.490 68.868 0.025 0.000 0.867 248 T HN 0.206 nan 8.240 nan 0.000 0.454 249 A N 0.611 123.410 122.820 -0.035 0.000 1.902 249 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 249 A C 2.057 179.609 177.584 -0.053 0.000 1.181 249 A CA 1.617 53.609 52.037 -0.075 0.000 0.623 249 A CB -1.121 17.734 19.000 -0.242 0.000 0.818 249 A HN 0.596 nan 8.150 nan 0.000 0.443 250 Y N 0.412 120.621 120.300 -0.151 0.000 2.081 250 Y HA -0.253 4.296 4.550 -0.002 0.000 0.280 250 Y C 2.089 177.946 175.900 -0.071 0.000 1.163 250 Y CA 2.045 60.078 58.100 -0.112 0.000 1.135 250 Y CB -0.117 38.278 38.460 -0.109 0.000 0.970 250 Y HN 0.244 nan 8.280 nan 0.000 0.498 251 I N -0.193 120.426 120.570 0.082 0.000 2.394 251 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 251 I C 2.152 178.233 176.117 -0.060 0.000 1.136 251 I CA 1.804 63.112 61.300 0.013 0.000 1.425 251 I CB -1.490 36.557 38.000 0.079 0.000 1.079 251 I HN 0.337 nan 8.210 nan 0.000 0.425 252 T N 0.360 114.888 114.554 -0.043 0.000 2.701 252 T HA -0.124 4.225 4.350 -0.001 0.000 0.263 252 T C 2.150 176.807 174.700 -0.072 0.000 1.040 252 T CA 1.735 63.814 62.100 -0.035 0.000 1.147 252 T CB -0.246 68.615 68.868 -0.011 0.000 0.865 252 T HN 0.236 nan 8.240 nan 0.000 0.426 253 S N 0.741 116.364 115.700 -0.127 0.000 2.374 253 S HA -0.156 4.314 4.470 -0.001 0.000 0.227 253 S C 2.096 176.590 174.600 -0.177 0.000 1.037 253 S CA 1.251 59.361 58.200 -0.151 0.000 1.024 253 S CB -0.279 62.797 63.200 -0.205 0.000 0.861 253 S HN 0.397 nan 8.310 nan 0.000 0.456 254 R N 0.632 120.965 120.500 -0.278 0.000 2.081 254 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 254 R C 2.513 178.760 176.300 -0.090 0.000 1.131 254 R CA 1.382 57.333 56.100 -0.248 0.000 0.960 254 R CB -0.775 29.322 30.300 -0.339 0.000 0.856 254 R HN 0.449 nan 8.270 nan 0.000 0.436 255 G N 1.209 109.987 108.800 -0.037 0.000 2.469 255 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 255 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 255 G C 1.430 176.365 174.900 0.058 0.000 1.136 255 G CA 0.916 46.053 45.100 0.062 0.000 0.759 255 G HN 0.268 nan 8.290 nan 0.000 0.562 256 L N 0.065 121.298 121.223 0.017 0.000 2.127 256 L HA -0.115 4.225 4.340 -0.001 0.000 0.211 256 L C 3.105 179.990 176.870 0.025 0.000 1.089 256 L CA 0.865 55.719 54.840 0.023 0.000 0.757 256 L CB -0.402 41.657 42.059 -0.000 0.000 0.899 256 L HN 0.098 nan 8.230 nan 0.000 0.434 257 R N 0.001 120.507 120.500 0.010 0.000 2.096 257 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 257 R C 2.003 178.322 176.300 0.031 0.000 1.127 257 R CA 1.814 57.919 56.100 0.010 0.000 0.968 257 R CB -1.428 28.866 30.300 -0.010 0.000 0.861 257 R HN 0.507 nan 8.270 nan 0.000 0.440 258 T N -2.096 112.493 114.554 0.057 0.000 3.134 258 T HA 0.156 4.505 4.350 -0.001 0.000 0.260 258 T C 1.556 176.303 174.700 0.080 0.000 1.027 258 T CA -0.301 61.840 62.100 0.069 0.000 0.913 258 T CB 0.040 68.968 68.868 0.101 0.000 1.046 258 T HN -0.021 nan 8.240 nan 0.000 0.553 259 L N 2.072 123.342 121.223 0.079 0.000 2.083 259 L HA 0.280 4.619 4.340 -0.001 0.000 0.209 259 L C 2.373 179.283 176.870 0.066 0.000 1.083 259 L CA 1.961 56.855 54.840 0.091 0.000 0.752 259 L CB -0.981 41.127 42.059 0.083 0.000 0.899 259 L HN 0.376 nan 8.230 nan 0.000 0.433 260 G N -0.769 108.059 108.800 0.047 0.000 2.414 260 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.215 260 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.215 260 G C 1.583 176.500 174.900 0.029 0.000 1.188 260 G CA 1.344 46.466 45.100 0.036 0.000 0.783 260 G HN 0.449 nan 8.290 nan 0.000 0.537 261 V N -0.811 119.117 119.914 0.024 0.000 2.490 261 V HA -0.064 4.055 4.120 -0.001 0.000 0.250 261 V C 2.572 178.660 176.094 -0.009 0.000 1.061 261 V CA 2.062 64.365 62.300 0.006 0.000 1.064 261 V CB -0.644 31.181 31.823 0.004 0.000 0.670 261 V HN 0.299 nan 8.190 nan 0.000 0.461 262 R N 0.032 120.543 120.500 0.018 0.000 2.057 262 R HA 0.146 4.485 4.340 -0.001 0.000 0.229 262 R C 2.482 178.792 176.300 0.016 0.000 1.136 262 R CA 1.770 57.865 56.100 -0.008 0.000 0.952 262 R CB -0.535 29.849 30.300 0.141 0.000 0.848 262 R HN 0.441 nan 8.270 nan 0.000 0.430 263 L N 0.470 121.763 121.223 0.117 0.000 2.079 263 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 263 L C 2.632 179.559 176.870 0.094 0.000 1.081 263 L CA 1.460 56.354 54.840 0.090 0.000 0.752 263 L CB -0.375 41.676 42.059 -0.014 0.000 0.896 263 L HN 0.207 nan 8.230 nan 0.000 0.433 264 R N -0.564 119.966 120.500 0.049 0.000 2.096 264 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 264 R C 2.285 178.596 176.300 0.019 0.000 1.127 264 R CA 1.557 57.675 56.100 0.031 0.000 0.968 264 R CB -0.214 30.081 30.300 -0.008 0.000 0.861 264 R HN 0.303 nan 8.270 nan 0.000 0.440 265 Q N -0.114 119.662 119.800 -0.040 0.000 2.049 265 Q HA -0.147 4.192 4.340 -0.001 0.000 0.198 265 Q C 1.867 177.840 176.000 -0.045 0.000 0.971 265 Q CA 1.535 57.289 55.803 -0.082 0.000 0.833 265 Q CB -0.085 28.552 28.738 -0.168 0.000 0.896 265 Q HN 0.418 nan 8.270 nan 0.000 0.434 266 H N -0.569 118.536 119.070 0.059 0.000 2.319 266 H HA -0.172 4.384 4.556 -0.001 0.000 0.297 266 H C 2.073 177.460 175.328 0.099 0.000 1.097 266 H CA 1.738 57.820 56.048 0.057 0.000 1.285 266 H CB -0.514 29.262 29.762 0.023 0.000 1.368 266 H HN 0.440 nan 8.280 nan 0.000 0.495 267 H N 1.265 120.404 119.070 0.115 0.000 2.256 267 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 267 H C 2.293 177.662 175.328 0.068 0.000 1.071 267 H CA 2.002 58.109 56.048 0.098 0.000 1.280 267 H CB -0.265 29.555 29.762 0.096 0.000 1.370 267 H HN 0.486 nan 8.280 nan 0.000 0.490 268 E N -0.161 120.178 120.200 0.232 0.000 2.065 268 E HA -0.180 4.170 4.350 -0.001 0.000 0.201 268 E C 2.412 179.071 176.600 0.098 0.000 1.016 268 E CA 1.988 58.451 56.400 0.105 0.000 0.818 268 E CB -0.025 29.680 29.700 0.010 0.000 0.749 268 E HN 0.388 nan 8.360 nan 0.000 0.453 269 S N 0.017 115.770 115.700 0.089 0.000 2.368 269 S HA -0.173 4.296 4.470 -0.001 0.000 0.224 269 S C 2.165 176.834 174.600 0.115 0.000 1.029 269 S CA 1.268 59.515 58.200 0.079 0.000 0.988 269 S CB -0.312 62.925 63.200 0.061 0.000 0.838 269 S HN 0.515 nan 8.310 nan 0.000 0.462 270 S N 1.835 117.632 115.700 0.162 0.000 2.383 270 S HA -0.038 4.431 4.470 -0.001 0.000 0.227 270 S C 1.836 176.407 174.600 -0.048 0.000 1.026 270 S CA 0.853 59.171 58.200 0.195 0.000 0.981 270 S CB -0.595 62.798 63.200 0.321 0.000 0.818 270 S HN 0.296 nan 8.310 nan 0.000 0.472 271 L N 1.998 123.161 121.223 -0.100 0.000 2.046 271 L HA 0.108 4.447 4.340 -0.001 0.000 0.208 271 L C 2.528 179.301 176.870 -0.162 0.000 1.077 271 L CA 1.956 56.606 54.840 -0.315 0.000 0.747 271 L CB -0.990 40.968 42.059 -0.169 0.000 0.896 271 L HN 0.378 nan 8.230 nan 0.000 0.432 272 K N -1.143 119.238 120.400 -0.032 0.000 2.063 272 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 272 K C 1.889 178.538 176.600 0.082 0.000 1.048 272 K CA 1.877 58.176 56.287 0.020 0.000 0.928 272 K CB -0.108 32.408 32.500 0.027 0.000 0.713 272 K HN 0.282 nan 8.250 nan 0.000 0.442 273 V N 1.044 121.026 119.914 0.112 0.000 2.407 273 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 273 V C 2.386 178.653 176.094 0.289 0.000 1.055 273 V CA 1.946 64.406 62.300 0.266 0.000 1.049 273 V CB -0.571 31.480 31.823 0.379 0.000 0.662 273 V HN 0.495 nan 8.190 nan 0.000 0.455 274 A N -0.381 122.434 122.820 -0.008 0.000 1.898 274 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 274 A C 2.160 179.702 177.584 -0.071 0.000 1.181 274 A CA 1.621 53.560 52.037 -0.163 0.000 0.620 274 A CB -0.415 18.186 19.000 -0.665 0.000 0.819 274 A HN 0.607 nan 8.150 nan 0.000 0.442 275 E N -1.503 118.655 120.200 -0.071 0.000 2.058 275 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 275 E C 1.784 178.421 176.600 0.062 0.000 0.997 275 E CA 1.495 57.879 56.400 -0.025 0.000 0.801 275 E CB -0.284 29.403 29.700 -0.022 0.000 0.746 275 E HN 0.876 nan 8.360 nan 0.000 0.450 276 W N 1.525 122.810 121.300 -0.025 0.000 2.381 276 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 276 W C 1.717 178.255 176.519 0.032 0.000 1.205 276 W CA 1.148 58.504 57.345 0.018 0.000 1.285 276 W CB -0.218 29.273 29.460 0.052 0.000 1.133 276 W HN -0.058 nan 8.180 nan 0.000 0.521 277 L N 0.877 122.091 121.223 -0.016 0.000 2.046 277 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 277 L C 2.757 179.472 176.870 -0.258 0.000 1.077 277 L CA 1.491 56.151 54.840 -0.300 0.000 0.747 277 L CB -1.423 40.519 42.059 -0.196 0.000 0.896 277 L HN 0.116 nan 8.230 nan 0.000 0.432 278 A N -0.293 122.443 122.820 -0.141 0.000 2.024 278 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 278 A C 2.066 179.557 177.584 -0.156 0.000 1.164 278 A CA 1.617 53.581 52.037 -0.121 0.000 0.643 278 A CB -0.364 18.578 19.000 -0.097 0.000 0.806 278 A HN 0.503 nan 8.150 nan 0.000 0.451 279 E N -1.597 118.480 120.200 -0.204 0.000 2.479 279 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 279 E C -0.054 176.355 176.600 -0.318 0.000 1.049 279 E CA -0.272 55.998 56.400 -0.217 0.000 0.870 279 E CB 0.016 29.610 29.700 -0.177 0.000 0.944 279 E HN 0.798 nan 8.360 nan 0.000 0.492 280 H N 0.779 119.544 119.070 -0.509 0.000 2.646 280 H HA 0.052 4.607 4.556 -0.001 0.000 0.325 280 H C -1.668 173.378 175.328 -0.470 0.000 1.075 280 H CA -1.888 53.779 56.048 -0.634 0.000 1.421 280 H CB 1.263 30.411 29.762 -1.023 0.000 1.461 280 H HN -0.145 nan 8.280 nan 0.000 0.525 281 P HA -0.166 nan 4.420 nan 0.000 0.219 281 P C 0.548 177.755 177.300 -0.155 0.000 1.146 281 P CA 1.374 64.295 63.100 -0.298 0.000 0.808 281 P CB 0.261 31.758 31.700 -0.339 0.000 0.779 282 Q N -1.302 118.457 119.800 -0.067 0.000 2.403 282 Q HA 0.102 4.441 4.340 -0.001 0.000 0.203 282 Q C -0.115 175.836 176.000 -0.082 0.000 0.932 282 Q CA 0.076 55.812 55.803 -0.111 0.000 0.945 282 Q CB 0.341 28.968 28.738 -0.186 0.000 1.045 282 Q HN 0.090 nan 8.270 nan 0.000 0.511 283 V N 0.565 120.416 119.914 -0.106 0.000 2.398 283 V HA 0.292 4.412 4.120 -0.001 0.000 0.286 283 V C 0.530 176.627 176.094 0.004 0.000 1.026 283 V CA -0.076 62.222 62.300 -0.005 0.000 0.868 283 V CB 1.319 33.088 31.823 -0.091 0.000 0.982 283 V HN 0.194 nan 8.190 nan 0.000 0.443 284 A N 5.142 127.993 122.820 0.051 0.000 1.935 284 A HA 0.278 4.598 4.320 -0.001 0.000 0.214 284 A C 1.101 178.699 177.584 0.023 0.000 1.178 284 A CA 0.784 52.837 52.037 0.026 0.000 0.640 284 A CB 0.229 19.251 19.000 0.037 0.000 0.825 284 A HN 0.651 nan 8.150 nan 0.000 0.447 285 R N -1.571 118.960 120.500 0.051 0.000 2.634 285 R HA 0.486 4.826 4.340 -0.001 0.000 0.263 285 R C -2.462 173.891 176.300 0.088 0.000 1.060 285 R CA -0.352 55.769 56.100 0.036 0.000 0.898 285 R CB 1.803 32.113 30.300 0.016 0.000 1.253 285 R HN 0.045 nan 8.270 nan 0.000 0.461 286 V N 3.519 123.475 119.914 0.070 0.000 2.487 286 V HA 0.381 4.500 4.120 -0.001 0.000 0.298 286 V C -0.535 175.613 176.094 0.089 0.000 1.028 286 V CA -0.979 61.411 62.300 0.150 0.000 0.860 286 V CB 1.867 33.765 31.823 0.125 0.000 0.991 286 V HN 0.606 nan 8.190 nan 0.000 0.427 287 N N 3.334 122.113 118.700 0.130 0.000 3.105 287 N HA 0.240 4.979 4.740 -0.001 0.000 0.256 287 N C -0.672 174.890 175.510 0.087 0.000 1.174 287 N CA -0.125 52.944 53.050 0.031 0.000 1.030 287 N CB 0.333 38.789 38.487 -0.051 0.000 1.305 287 N HN 0.863 nan 8.380 nan 0.000 0.509 288 H N 0.739 119.749 119.070 -0.100 0.000 2.539 288 H HA 0.301 4.856 4.556 -0.001 0.000 0.332 288 H C -1.687 173.409 175.328 -0.386 0.000 1.031 288 H CA -1.920 53.989 56.048 -0.232 0.000 1.206 288 H CB 2.140 31.617 29.762 -0.475 0.000 1.446 288 H HN 0.066 nan 8.280 nan 0.000 0.496 289 P HA -0.178 nan 4.420 nan 0.000 0.217 289 P C 0.741 177.596 177.300 -0.742 0.000 1.148 289 P CA 1.623 64.363 63.100 -0.599 0.000 0.828 289 P CB 0.170 31.238 31.700 -1.052 0.000 0.783 290 A N -2.033 120.294 122.820 -0.822 0.000 2.235 290 A HA 0.065 4.384 4.320 -0.001 0.000 0.208 290 A C 0.768 178.074 177.584 -0.462 0.000 1.172 290 A CA 0.356 51.686 52.037 -1.179 0.000 0.786 290 A CB -0.847 17.477 19.000 -1.127 0.000 0.804 290 A HN 0.137 nan 8.150 nan 0.000 0.479 291 L N 0.638 121.597 121.223 -0.440 0.000 2.313 291 L HA 0.501 4.840 4.340 -0.001 0.000 0.283 291 L C -2.607 173.799 176.870 -0.774 0.000 1.013 291 L CA -2.341 52.191 54.840 -0.513 0.000 0.816 291 L CB 1.662 43.502 42.059 -0.366 0.000 1.236 291 L HN -0.121 nan 8.230 nan 0.000 0.419 292 P HA 0.221 nan 4.420 nan 0.000 0.266 292 P C 0.614 177.721 177.300 -0.321 0.000 1.193 292 P CA 0.791 63.486 63.100 -0.675 0.000 0.770 292 P CB 0.633 32.124 31.700 -0.350 0.000 0.836 293 G N 0.774 109.459 108.800 -0.191 0.000 2.199 293 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.254 293 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.254 293 G C 0.458 175.305 174.900 -0.088 0.000 0.982 293 G CA 0.276 45.312 45.100 -0.108 0.000 0.632 293 G HN 0.781 nan 8.290 nan 0.000 0.529 294 S N 0.383 116.015 115.700 -0.114 0.000 2.562 294 S HA 0.537 5.006 4.470 -0.001 0.000 0.275 294 S C 0.623 175.194 174.600 -0.050 0.000 1.281 294 S CA -0.392 57.758 58.200 -0.082 0.000 1.045 294 S CB 0.573 63.705 63.200 -0.114 0.000 0.962 294 S HN 0.345 nan 8.310 nan 0.000 0.503 295 K N 2.503 122.875 120.400 -0.046 0.000 2.436 295 K HA 0.222 4.541 4.320 -0.001 0.000 0.282 295 K C 1.216 177.799 176.600 -0.028 0.000 1.044 295 K CA 0.949 57.223 56.287 -0.022 0.000 1.028 295 K CB 0.105 32.606 32.500 0.003 0.000 0.919 295 K HN 0.999 nan 8.250 nan 0.000 0.474 296 G N 2.116 110.883 108.800 -0.056 0.000 2.148 296 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.254 296 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.254 296 G C 0.829 175.624 174.900 -0.175 0.000 0.981 296 G CA 0.654 45.691 45.100 -0.105 0.000 0.670 296 G HN 0.965 nan 8.290 nan 0.000 0.528 297 H N 0.452 119.402 119.070 -0.202 0.000 2.353 297 H HA -0.087 4.468 4.556 -0.001 0.000 0.298 297 H C 2.176 177.498 175.328 -0.011 0.000 1.103 297 H CA 1.863 57.855 56.048 -0.093 0.000 1.293 297 H CB 0.143 29.840 29.762 -0.107 0.000 1.372 297 H HN 0.473 nan 8.280 nan 0.000 0.501 298 E N 0.258 120.235 120.200 -0.372 0.000 2.153 298 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 298 E C 2.183 178.671 176.600 -0.186 0.000 0.988 298 E CA 0.622 56.817 56.400 -0.342 0.000 0.811 298 E CB -0.322 29.199 29.700 -0.297 0.000 0.746 298 E HN 0.493 nan 8.360 nan 0.000 0.466 299 F N -1.043 118.936 119.950 0.049 0.000 2.163 299 F HA -0.088 4.439 4.527 -0.001 0.000 0.297 299 F C 2.287 178.166 175.800 0.131 0.000 1.094 299 F CA 0.182 58.242 58.000 0.100 0.000 1.290 299 F CB -1.332 37.737 39.000 0.115 0.000 1.017 299 F HN 0.143 nan 8.300 nan 0.000 0.483 300 W N 2.079 123.375 121.300 -0.008 0.000 2.318 300 W HA -0.263 4.396 4.660 -0.002 0.000 0.313 300 W C 2.559 179.087 176.519 0.016 0.000 1.221 300 W CA 2.545 59.778 57.345 -0.186 0.000 1.266 300 W CB -0.338 28.823 29.460 -0.498 0.000 1.150 300 W HN -0.001 nan 8.180 nan 0.000 0.496 301 K N 0.222 120.537 120.400 -0.141 0.000 2.057 301 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 301 K C 2.436 178.931 176.600 -0.176 0.000 1.049 301 K CA 1.718 57.834 56.287 -0.286 0.000 0.931 301 K CB -0.398 32.022 32.500 -0.133 0.000 0.714 301 K HN 0.110 nan 8.250 nan 0.000 0.440 302 R N -0.131 120.364 120.500 -0.008 0.000 2.073 302 R HA -0.085 4.255 4.340 -0.001 0.000 0.229 302 R C 0.707 177.100 176.300 0.154 0.000 1.120 302 R CA 1.863 58.018 56.100 0.091 0.000 0.967 302 R CB 0.150 30.556 30.300 0.176 0.000 0.862 302 R HN 0.235 nan 8.270 nan 0.000 0.436 303 D N -1.302 119.241 120.400 0.238 0.000 2.423 303 D HA 0.071 4.710 4.640 -0.001 0.000 0.208 303 D C -0.341 176.118 176.300 0.265 0.000 1.068 303 D CA 0.348 54.564 54.000 0.361 0.000 0.860 303 D CB 0.349 41.366 40.800 0.362 0.000 0.992 303 D HN -0.012 nan 8.370 nan 0.000 0.504 304 F N 0.783 120.664 119.950 -0.116 0.000 2.432 304 F HA 0.243 4.769 4.527 -0.002 0.000 0.329 304 F C 1.677 177.360 175.800 -0.195 0.000 1.076 304 F CA -0.725 57.200 58.000 -0.126 0.000 1.018 304 F CB 1.539 40.302 39.000 -0.394 0.000 1.201 304 F HN -0.318 nan 8.300 nan 0.000 0.489 305 T N -1.556 113.078 114.554 0.134 0.000 3.134 305 T HA 0.625 4.974 4.350 -0.001 0.000 0.260 305 T C 0.284 175.094 174.700 0.183 0.000 1.027 305 T CA 0.076 62.231 62.100 0.092 0.000 0.913 305 T CB -0.503 68.417 68.868 0.087 0.000 1.046 305 T HN 0.909 nan 8.240 nan 0.000 0.553 306 G N 0.064 109.048 108.800 0.306 0.000 2.328 306 G HA2 0.457 4.416 3.960 -0.001 0.000 0.295 306 G HA3 0.457 4.416 3.960 -0.001 0.000 0.295 306 G C -1.748 173.560 174.900 0.680 0.000 1.413 306 G CA -0.436 44.972 45.100 0.513 0.000 0.817 306 G HN 0.320 nan 8.290 nan 0.000 0.546 307 S N -1.238 114.667 115.700 0.341 0.000 2.566 307 S HA 0.834 5.303 4.470 -0.001 0.000 0.298 307 S C 0.702 175.113 174.600 -0.315 0.000 1.083 307 S CA 0.545 58.762 58.200 0.028 0.000 0.978 307 S CB 1.481 64.529 63.200 -0.253 0.000 1.073 307 S HN 1.812 nan 8.310 nan 0.000 0.491 308 S N 2.476 117.640 115.700 -0.894 0.000 2.521 308 S HA 0.640 5.109 4.470 -0.001 0.000 0.278 308 S C 1.011 175.396 174.600 -0.359 0.000 1.140 308 S CA -0.051 57.688 58.200 -0.768 0.000 1.028 308 S CB 0.236 62.705 63.200 -1.220 0.000 1.203 308 S HN 1.044 nan 8.310 nan 0.000 0.491 309 G N -0.880 107.832 108.800 -0.147 0.000 3.159 309 G HA2 0.366 4.325 3.960 -0.001 0.000 0.232 309 G HA3 0.366 4.325 3.960 -0.001 0.000 0.232 309 G C -0.283 174.705 174.900 0.146 0.000 1.116 309 G CA -0.149 44.986 45.100 0.059 0.000 0.767 309 G HN 0.454 nan 8.290 nan 0.000 0.547 310 L N 2.057 123.393 121.223 0.189 0.000 2.276 310 L HA 0.727 5.067 4.340 -0.001 0.000 0.286 310 L C -0.492 176.560 176.870 0.304 0.000 1.061 310 L CA -0.888 54.064 54.840 0.187 0.000 0.807 310 L CB 0.475 42.460 42.059 -0.123 0.000 1.177 310 L HN 0.205 nan 8.230 nan 0.000 0.429 311 F N 1.859 121.763 119.950 -0.078 0.000 2.985 311 F HA 0.884 5.410 4.527 -0.001 0.000 0.322 311 F C -0.950 174.801 175.800 -0.083 0.000 1.187 311 F CA -0.471 57.439 58.000 -0.149 0.000 0.910 311 F CB 0.882 39.730 39.000 -0.254 0.000 1.411 311 F HN 0.455 nan 8.300 nan 0.000 0.492 312 S N 0.297 115.950 115.700 -0.079 0.000 2.651 312 S HA 0.910 5.379 4.470 -0.001 0.000 0.279 312 S C -1.396 173.253 174.600 0.082 0.000 1.148 312 S CA -0.596 57.477 58.200 -0.211 0.000 0.837 312 S CB 2.311 65.351 63.200 -0.266 0.000 1.138 312 S HN 1.540 nan 8.310 nan 0.000 0.478 313 F N -1.249 118.608 119.950 -0.156 0.000 2.626 313 F HA 0.852 5.378 4.527 -0.001 0.000 0.311 313 F C -1.763 173.947 175.800 -0.149 0.000 1.088 313 F CA -1.322 56.636 58.000 -0.069 0.000 0.949 313 F CB 1.072 40.102 39.000 0.050 0.000 1.322 313 F HN 0.444 nan 8.300 nan 0.000 0.461 314 V N 3.813 123.698 119.914 -0.048 0.000 2.370 314 V HA 0.367 4.487 4.120 -0.001 0.000 0.283 314 V C 0.192 176.315 176.094 0.048 0.000 1.023 314 V CA -0.751 61.454 62.300 -0.158 0.000 0.857 314 V CB 1.227 32.955 31.823 -0.157 0.000 0.985 314 V HN 0.758 nan 8.190 nan 0.000 0.443 315 L N 4.147 125.359 121.223 -0.018 0.000 2.467 315 L HA 0.238 4.577 4.340 -0.001 0.000 0.270 315 L C 1.656 178.552 176.870 0.043 0.000 1.205 315 L CA -0.002 54.883 54.840 0.075 0.000 0.828 315 L CB 0.412 42.465 42.059 -0.011 0.000 1.101 315 L HN 0.649 nan 8.230 nan 0.000 0.479 316 K N 1.059 121.482 120.400 0.040 0.000 2.147 316 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 316 K C 0.517 177.122 176.600 0.008 0.000 1.049 316 K CA 1.173 57.470 56.287 0.017 0.000 0.936 316 K CB 0.068 32.567 32.500 -0.002 0.000 0.722 316 K HN 0.351 nan 8.250 nan 0.000 0.446 317 K N 1.409 121.809 120.400 0.001 0.000 2.118 317 K HA 0.080 4.399 4.320 -0.001 0.000 0.264 317 K C -0.584 176.005 176.600 -0.017 0.000 1.000 317 K CA -0.230 56.051 56.287 -0.010 0.000 0.929 317 K CB 1.072 33.562 32.500 -0.017 0.000 1.021 317 K HN -0.238 nan 8.250 nan 0.000 0.463 318 K N 4.680 125.069 120.400 -0.018 0.000 2.268 318 K HA 0.192 4.512 4.320 -0.001 0.000 0.276 318 K C -0.740 175.839 176.600 -0.034 0.000 1.080 318 K CA -0.354 55.917 56.287 -0.027 0.000 0.910 318 K CB 0.226 32.708 32.500 -0.029 0.000 1.163 318 K HN 0.490 nan 8.250 nan 0.000 0.465 319 L N 4.371 125.567 121.223 -0.045 0.000 2.490 319 L HA 0.011 4.351 4.340 -0.001 0.000 0.274 319 L C 0.723 177.581 176.870 -0.020 0.000 1.201 319 L CA -0.412 54.405 54.840 -0.038 0.000 0.869 319 L CB -0.063 41.962 42.059 -0.057 0.000 1.123 319 L HN 0.793 nan 8.230 nan 0.000 0.484 320 N N 2.155 120.849 118.700 -0.009 0.000 2.364 320 N HA 0.044 4.784 4.740 -0.001 0.000 0.264 320 N C 0.491 176.009 175.510 0.013 0.000 1.263 320 N CA -0.533 52.516 53.050 -0.000 0.000 0.959 320 N CB 0.248 38.735 38.487 0.001 0.000 1.204 320 N HN 0.375 nan 8.380 nan 0.000 0.550 321 N N -0.345 118.367 118.700 0.019 0.000 2.166 321 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 321 N C 1.022 176.554 175.510 0.036 0.000 1.019 321 N CA 0.922 53.991 53.050 0.031 0.000 0.856 321 N CB -0.180 38.325 38.487 0.030 0.000 0.993 321 N HN 0.721 nan 8.380 nan 0.000 0.426 322 E N 1.111 121.328 120.200 0.029 0.000 2.107 322 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 322 E C 1.145 177.770 176.600 0.041 0.000 0.982 322 E CA 0.772 57.191 56.400 0.032 0.000 0.809 322 E CB 0.186 29.901 29.700 0.024 0.000 0.756 322 E HN 0.421 nan 8.360 nan 0.000 0.459 323 E N 0.186 120.409 120.200 0.038 0.000 2.152 323 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 323 E C 2.004 178.652 176.600 0.080 0.000 0.983 323 E CA 0.261 56.689 56.400 0.047 0.000 0.818 323 E CB 0.080 29.793 29.700 0.022 0.000 0.758 323 E HN 0.119 nan 8.360 nan 0.000 0.467 324 L N 0.887 122.153 121.223 0.072 0.000 2.056 324 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 324 L C 2.184 179.140 176.870 0.143 0.000 1.078 324 L CA 1.825 56.730 54.840 0.108 0.000 0.749 324 L CB -0.681 41.423 42.059 0.075 0.000 0.901 324 L HN 0.037 nan 8.230 nan 0.000 0.433 325 A N -0.838 122.039 122.820 0.095 0.000 1.902 325 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 325 A C 2.257 179.888 177.584 0.079 0.000 1.181 325 A CA 1.863 53.947 52.037 0.078 0.000 0.623 325 A CB -0.966 18.065 19.000 0.052 0.000 0.818 325 A HN 0.643 nan 8.150 nan 0.000 0.443 326 N N -1.849 116.899 118.700 0.079 0.000 2.069 326 N HA -0.241 4.498 4.740 -0.001 0.000 0.191 326 N C 1.789 177.341 175.510 0.069 0.000 1.031 326 N CA 1.963 55.050 53.050 0.061 0.000 0.852 326 N CB -0.268 38.255 38.487 0.061 0.000 1.018 326 N HN 0.569 nan 8.380 nan 0.000 0.423 327 Y N 1.580 121.871 120.300 -0.014 0.000 2.109 327 Y HA -0.054 4.495 4.550 -0.001 0.000 0.285 327 Y C 2.236 178.170 175.900 0.058 0.000 1.131 327 Y CA 1.423 59.507 58.100 -0.026 0.000 1.121 327 Y CB -0.554 37.933 38.460 0.045 0.000 0.987 327 Y HN 0.013 nan 8.280 nan 0.000 0.495 328 L N -0.245 121.083 121.223 0.175 0.000 2.156 328 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 328 L C 1.620 178.584 176.870 0.156 0.000 1.095 328 L CA 1.149 56.097 54.840 0.181 0.000 0.770 328 L CB -0.467 41.677 42.059 0.142 0.000 0.914 328 L HN 0.149 nan 8.230 nan 0.000 0.439 329 D N -0.159 120.285 120.400 0.074 0.000 2.312 329 D HA -0.082 4.558 4.640 -0.001 0.000 0.211 329 D C 1.223 177.538 176.300 0.025 0.000 0.964 329 D CA 0.801 54.830 54.000 0.048 0.000 0.877 329 D CB -0.018 40.800 40.800 0.031 0.000 0.924 329 D HN 0.272 nan 8.370 nan 0.000 0.515 330 N N -0.212 118.459 118.700 -0.048 0.000 2.235 330 N HA 0.040 4.779 4.740 -0.001 0.000 0.231 330 N C -0.342 175.055 175.510 -0.189 0.000 1.177 330 N CA -0.204 52.778 53.050 -0.115 0.000 0.874 330 N CB 0.528 38.930 38.487 -0.142 0.000 1.097 330 N HN 0.055 nan 8.380 nan 0.000 0.518 331 F N 0.914 120.814 119.950 -0.084 0.000 2.471 331 F HA 0.072 4.598 4.527 -0.002 0.000 0.353 331 F C 1.860 177.659 175.800 -0.002 0.000 1.113 331 F CA 0.298 58.268 58.000 -0.049 0.000 1.262 331 F CB 1.050 40.023 39.000 -0.046 0.000 1.146 331 F HN -0.091 nan 8.300 nan 0.000 0.578 332 S N 1.834 117.662 115.700 0.213 0.000 2.483 332 S HA 0.166 4.635 4.470 -0.001 0.000 0.221 332 S C 1.538 176.198 174.600 0.100 0.000 1.030 332 S CA 0.232 58.502 58.200 0.116 0.000 0.925 332 S CB 0.145 63.385 63.200 0.066 0.000 0.795 332 S HN 0.549 nan 8.310 nan 0.000 0.511 333 L N -0.987 120.312 121.223 0.127 0.000 2.653 333 L HA 0.416 4.755 4.340 -0.001 0.000 0.230 333 L C -0.438 176.360 176.870 -0.119 0.000 1.055 333 L CA 0.095 54.920 54.840 -0.024 0.000 0.880 333 L CB 0.064 42.051 42.059 -0.121 0.000 1.195 333 L HN 0.133 nan 8.230 nan 0.000 0.492 334 F N 0.753 120.682 119.950 -0.036 0.000 2.443 334 F HA 0.233 4.760 4.527 -0.001 0.000 0.353 334 F C 0.736 176.452 175.800 -0.141 0.000 1.101 334 F CA 0.101 57.992 58.000 -0.182 0.000 1.226 334 F CB 1.011 39.698 39.000 -0.521 0.000 1.140 334 F HN -0.167 nan 8.300 nan 0.000 0.557 335 S N 3.386 119.104 115.700 0.030 0.000 2.568 335 S HA 0.586 5.055 4.470 -0.001 0.000 0.302 335 S C -0.387 174.185 174.600 -0.047 0.000 1.082 335 S CA -0.913 57.284 58.200 -0.004 0.000 1.009 335 S CB 1.585 64.773 63.200 -0.020 0.000 1.069 335 S HN 0.447 nan 8.310 nan 0.000 0.500 336 M N 2.487 122.046 119.600 -0.067 0.000 2.180 336 M HA 0.629 5.108 4.480 -0.001 0.000 0.358 336 M C -0.082 176.129 176.300 -0.148 0.000 1.233 336 M CA 0.025 55.249 55.300 -0.125 0.000 1.114 336 M CB 0.897 33.425 32.600 -0.121 0.000 1.594 336 M HN 0.829 nan 8.290 nan 0.000 0.467 337 A N 2.745 125.433 122.820 -0.220 0.000 2.569 337 A HA 0.630 4.949 4.320 -0.001 0.000 0.292 337 A C -2.005 175.414 177.584 -0.274 0.000 1.032 337 A CA -0.852 51.056 52.037 -0.214 0.000 0.669 337 A CB 0.744 19.691 19.000 -0.088 0.000 1.290 337 A HN 0.648 nan 8.150 nan 0.000 0.422 338 Y N 0.910 121.222 120.300 0.021 0.000 2.340 338 Y HA 0.707 5.257 4.550 -0.001 0.000 0.327 338 Y C 1.531 177.448 175.900 0.028 0.000 1.321 338 Y CA 0.901 59.035 58.100 0.057 0.000 1.433 338 Y CB 0.835 39.333 38.460 0.062 0.000 1.373 338 Y HN 1.550 nan 8.280 nan 0.000 0.538 339 S N -0.141 115.704 115.700 0.241 0.000 0.000 339 S HA -0.138 4.332 4.470 -0.001 0.000 0.000 339 S C -1.147 173.484 174.600 0.052 0.000 0.000 339 S CA 0.680 58.853 58.200 -0.045 0.000 0.000 339 S CB -0.713 62.376 63.200 -0.186 0.000 0.000 339 S HN 1.043 nan 8.310 nan 0.000 0.000 340 W N -2.419 118.678 121.300 -0.338 0.000 2.988 340 W HA 0.440 5.099 4.660 -0.002 0.000 0.379 340 W C 0.592 176.584 176.519 -0.879 0.000 1.002 340 W CA -0.209 56.764 57.345 -0.620 0.000 1.053 340 W CB -0.005 29.215 29.460 -0.399 0.000 1.492 340 W HN 2.281 nan 8.180 nan 0.000 0.554 341 G N 0.021 108.123 108.800 -1.163 0.000 2.159 341 G HA2 0.067 4.027 3.960 -0.001 0.000 0.256 341 G HA3 0.067 4.027 3.960 -0.001 0.000 0.256 341 G C 0.281 174.684 174.900 -0.828 0.000 0.977 341 G CA 0.651 44.853 45.100 -1.497 0.000 0.652 341 G HN 1.377 nan 8.290 nan 0.000 0.531 342 G N -0.792 107.642 108.800 -0.610 0.000 2.525 342 G HA2 0.579 4.539 3.960 -0.001 0.000 0.287 342 G HA3 0.579 4.539 3.960 -0.001 0.000 0.287 342 G C 0.680 175.578 174.900 -0.003 0.000 1.350 342 G CA 0.049 44.953 45.100 -0.327 0.000 1.039 342 G HN 0.851 nan 8.290 nan 0.000 0.513 343 Y N -1.224 119.093 120.300 0.028 0.000 2.544 343 Y HA 0.264 4.813 4.550 -0.001 0.000 0.286 343 Y C 0.930 176.899 175.900 0.116 0.000 1.141 343 Y CA 0.135 58.284 58.100 0.082 0.000 1.299 343 Y CB -0.138 38.288 38.460 -0.058 0.000 1.030 343 Y HN 0.368 nan 8.280 nan 0.000 0.543 344 E N 1.265 121.401 120.200 -0.106 0.000 2.221 344 E HA 0.354 4.704 4.350 -0.001 0.000 0.268 344 E C -1.095 175.543 176.600 0.062 0.000 0.933 344 E CA -0.831 55.554 56.400 -0.024 0.000 0.809 344 E CB 1.825 31.430 29.700 -0.158 0.000 1.190 344 E HN 0.081 nan 8.360 nan 0.000 0.406 345 S N 1.660 117.327 115.700 -0.055 0.000 2.545 345 S HA 0.468 4.938 4.470 -0.001 0.000 0.275 345 S C 0.117 174.708 174.600 -0.016 0.000 1.299 345 S CA -0.520 57.605 58.200 -0.124 0.000 1.048 345 S CB 0.190 62.968 63.200 -0.703 0.000 0.938 345 S HN 0.374 nan 8.310 nan 0.000 0.496 346 L N 2.752 124.092 121.223 0.195 0.000 2.350 346 L HA 0.727 5.066 4.340 -0.001 0.000 0.260 346 L C -0.762 176.203 176.870 0.160 0.000 1.015 346 L CA -0.824 54.108 54.840 0.153 0.000 0.821 346 L CB 1.788 43.891 42.059 0.074 0.000 1.370 346 L HN 0.551 nan 8.230 nan 0.000 0.416 347 I N 1.591 122.138 120.570 -0.038 0.000 2.607 347 I HA 0.546 4.716 4.170 -0.001 0.000 0.290 347 I C -1.724 174.272 176.117 -0.202 0.000 1.129 347 I CA -0.260 60.906 61.300 -0.224 0.000 1.042 347 I CB 1.954 39.623 38.000 -0.552 0.000 1.242 347 I HN 0.434 nan 8.210 nan 0.000 0.421 348 L N 6.678 127.786 121.223 -0.192 0.000 2.422 348 L HA 0.775 5.115 4.340 -0.001 0.000 0.264 348 L C -0.605 176.188 176.870 -0.128 0.000 0.984 348 L CA -0.755 53.991 54.840 -0.158 0.000 0.819 348 L CB 2.097 44.071 42.059 -0.142 0.000 1.330 348 L HN 0.683 nan 8.230 nan 0.000 0.410 349 A N 2.593 125.374 122.820 -0.066 0.000 2.312 349 A HA 0.741 5.060 4.320 -0.001 0.000 0.326 349 A C -0.859 176.740 177.584 0.025 0.000 1.172 349 A CA -0.608 51.406 52.037 -0.039 0.000 0.821 349 A CB 0.870 19.881 19.000 0.018 0.000 1.166 349 A HN 0.745 nan 8.150 nan 0.000 0.493 350 N N 1.383 120.099 118.700 0.028 0.000 2.249 350 N HA 0.259 4.998 4.740 -0.001 0.000 0.296 350 N C -1.153 174.435 175.510 0.129 0.000 1.051 350 N CA -0.517 52.641 53.050 0.179 0.000 0.815 350 N CB 1.962 40.532 38.487 0.137 0.000 1.487 350 N HN 0.641 nan 8.380 nan 0.000 0.475 351 Q N 1.211 121.042 119.800 0.052 0.000 2.260 351 Q HA 0.284 4.624 4.340 -0.001 0.000 0.242 351 Q C -1.471 174.453 176.000 -0.127 0.000 0.932 351 Q CA -1.425 54.248 55.803 -0.216 0.000 0.891 351 Q CB 0.987 29.358 28.738 -0.612 0.000 1.222 351 Q HN 0.303 nan 8.270 nan 0.000 0.453 352 P HA -0.252 nan 4.420 nan 0.000 0.216 352 P C 1.124 178.285 177.300 -0.232 0.000 1.154 352 P CA 1.659 64.621 63.100 -0.231 0.000 0.865 352 P CB 0.211 31.693 31.700 -0.364 0.000 0.789 353 E N -0.274 119.784 120.200 -0.238 0.000 2.118 353 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 353 E C 1.755 178.313 176.600 -0.070 0.000 0.992 353 E CA 1.600 57.895 56.400 -0.175 0.000 0.804 353 E CB -1.573 28.027 29.700 -0.166 0.000 0.741 353 E HN 0.470 nan 8.360 nan 0.000 0.458 354 H N 0.832 119.886 119.070 -0.027 0.000 2.293 354 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 354 H C 2.308 177.625 175.328 -0.019 0.000 1.082 354 H CA 1.195 57.234 56.048 -0.016 0.000 1.308 354 H CB 0.062 29.829 29.762 0.009 0.000 1.375 354 H HN 0.109 nan 8.280 nan 0.000 0.495 355 I N 1.130 121.779 120.570 0.131 0.000 2.252 355 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 355 I C 2.771 178.884 176.117 -0.008 0.000 1.102 355 I CA 1.082 62.439 61.300 0.095 0.000 1.385 355 I CB -1.497 36.653 38.000 0.250 0.000 1.064 355 I HN 0.279 nan 8.210 nan 0.000 0.414 356 A N 1.031 123.806 122.820 -0.075 0.000 1.978 356 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 356 A C 2.467 179.997 177.584 -0.089 0.000 1.170 356 A CA 1.980 53.954 52.037 -0.106 0.000 0.636 356 A CB -0.706 18.211 19.000 -0.138 0.000 0.810 356 A HN 0.434 nan 8.150 nan 0.000 0.448 357 A N -0.144 122.638 122.820 -0.064 0.000 2.119 357 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 357 A C 1.605 179.120 177.584 -0.115 0.000 1.153 357 A CA 1.125 53.117 52.037 -0.075 0.000 0.692 357 A CB -0.606 18.371 19.000 -0.038 0.000 0.799 357 A HN 1.061 nan 8.150 nan 0.000 0.458 358 I N -5.024 115.479 120.570 -0.112 0.000 3.762 358 I HA 0.422 4.591 4.170 -0.001 0.000 0.333 358 I C -0.231 175.770 176.117 -0.193 0.000 1.566 358 I CA -0.463 60.738 61.300 -0.166 0.000 1.129 358 I CB 0.533 38.461 38.000 -0.120 0.000 1.218 358 I HN -0.158 nan 8.210 nan 0.000 0.456 359 R N 3.223 123.612 120.500 -0.185 0.000 2.724 359 R HA 0.436 4.775 4.340 -0.001 0.000 0.284 359 R C -2.688 173.474 176.300 -0.230 0.000 1.481 359 R CA -1.643 54.349 56.100 -0.181 0.000 1.652 359 R CB 0.390 30.635 30.300 -0.093 0.000 1.175 359 R HN 0.204 nan 8.270 nan 0.000 0.613 360 P HA 0.002 nan 4.420 nan 0.000 0.269 360 P C -0.380 176.819 177.300 -0.169 0.000 1.209 360 P CA 0.068 62.898 63.100 -0.449 0.000 0.776 360 P CB 0.711 31.720 31.700 -1.153 0.000 0.876 361 Q N -0.559 119.231 119.800 -0.017 0.000 2.416 361 Q HA -0.161 4.178 4.340 -0.001 0.000 0.319 361 Q C 0.462 176.510 176.000 0.081 0.000 1.318 361 Q CA 1.044 56.907 55.803 0.100 0.000 0.915 361 Q CB -1.938 26.944 28.738 0.240 0.000 1.184 361 Q HN 0.897 nan 8.270 nan 0.000 0.444 362 G N -0.087 108.727 108.800 0.023 0.000 2.576 362 G HA2 0.514 4.473 3.960 -0.001 0.000 0.290 362 G HA3 0.514 4.473 3.960 -0.001 0.000 0.290 362 G C -1.689 173.206 174.900 -0.008 0.000 1.442 362 G CA -0.782 44.333 45.100 0.025 0.000 0.792 362 G HN 0.119 nan 8.290 nan 0.000 0.491 363 E N -0.547 119.651 120.200 -0.002 0.000 2.227 363 E HA 0.671 5.021 4.350 -0.001 0.000 0.268 363 E C 0.360 176.937 176.600 -0.038 0.000 0.907 363 E CA -1.034 55.347 56.400 -0.030 0.000 0.786 363 E CB 2.059 31.748 29.700 -0.019 0.000 1.191 363 E HN 0.866 nan 8.360 nan 0.000 0.411 364 I N -0.941 119.572 120.570 -0.095 0.000 3.156 364 I HA 0.459 4.628 4.170 -0.001 0.000 0.306 364 I C -0.193 175.872 176.117 -0.087 0.000 1.048 364 I CA -0.653 60.578 61.300 -0.115 0.000 1.207 364 I CB 0.835 38.632 38.000 -0.338 0.000 1.456 364 I HN 0.604 nan 8.210 nan 0.000 0.616 365 D N 1.083 121.491 120.400 0.014 0.000 2.535 365 D HA 0.212 4.851 4.640 -0.001 0.000 0.229 365 D C -0.384 176.000 176.300 0.140 0.000 1.238 365 D CA -0.244 53.796 54.000 0.067 0.000 0.824 365 D CB -0.103 40.762 40.800 0.109 0.000 1.045 365 D HN 0.549 nan 8.370 nan 0.000 0.500 366 F N -1.495 118.436 119.950 -0.033 0.000 2.664 366 F HA 0.709 5.235 4.527 -0.001 0.000 0.317 366 F C 0.569 176.342 175.800 -0.045 0.000 1.108 366 F CA -0.858 57.120 58.000 -0.037 0.000 0.957 366 F CB 1.290 40.264 39.000 -0.043 0.000 1.365 366 F HN -0.214 nan 8.300 nan 0.000 0.475 367 S N -1.499 114.245 115.700 0.073 0.000 2.728 367 S HA 0.483 4.953 4.470 -0.001 0.000 0.257 367 S C 0.509 175.152 174.600 0.072 0.000 1.060 367 S CA 0.058 58.232 58.200 -0.042 0.000 1.126 367 S CB 0.017 63.187 63.200 -0.050 0.000 1.099 367 S HN 1.117 nan 8.310 nan 0.000 0.617 368 G N 1.235 110.153 108.800 0.197 0.000 2.522 368 G HA2 0.500 4.459 3.960 -0.001 0.000 0.304 368 G HA3 0.500 4.459 3.960 -0.001 0.000 0.304 368 G C -0.504 174.478 174.900 0.136 0.000 1.210 368 G CA -0.477 44.689 45.100 0.110 0.000 0.960 368 G HN 0.178 nan 8.290 nan 0.000 0.497 369 T N 0.319 114.878 114.554 0.008 0.000 2.888 369 T HA 0.174 4.524 4.350 -0.001 0.000 0.301 369 T C 0.207 174.807 174.700 -0.167 0.000 1.001 369 T CA 0.247 62.318 62.100 -0.047 0.000 1.147 369 T CB 0.664 69.471 68.868 -0.102 0.000 0.931 369 T HN 0.364 nan 8.240 nan 0.000 0.541 370 L N 5.249 126.357 121.223 -0.191 0.000 2.275 370 L HA 0.505 4.844 4.340 -0.001 0.000 0.288 370 L C -0.855 175.759 176.870 -0.427 0.000 1.046 370 L CA -0.863 53.724 54.840 -0.422 0.000 0.805 370 L CB 0.441 42.168 42.059 -0.553 0.000 1.193 370 L HN 0.468 nan 8.230 nan 0.000 0.426 371 I N 5.642 125.788 120.570 -0.706 0.000 2.339 371 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 371 I C 0.093 175.860 176.117 -0.583 0.000 0.994 371 I CA -0.282 60.601 61.300 -0.695 0.000 1.191 371 I CB 1.229 38.610 38.000 -1.031 0.000 1.343 371 I HN 0.698 nan 8.210 nan 0.000 0.458 372 R N 6.762 127.040 120.500 -0.371 0.000 2.229 372 R HA 0.593 4.932 4.340 -0.001 0.000 0.328 372 R C -1.229 174.889 176.300 -0.304 0.000 1.009 372 R CA -0.534 55.372 56.100 -0.324 0.000 0.864 372 R CB 0.929 31.093 30.300 -0.228 0.000 1.085 372 R HN 0.574 nan 8.270 nan 0.000 0.453 373 L N 4.157 125.142 121.223 -0.396 0.000 2.307 373 L HA 0.341 4.680 4.340 -0.001 0.000 0.284 373 L C -0.043 176.756 176.870 -0.119 0.000 1.023 373 L CA -0.772 53.895 54.840 -0.288 0.000 0.810 373 L CB 1.628 43.402 42.059 -0.475 0.000 1.231 373 L HN 0.562 nan 8.230 nan 0.000 0.423 374 H N 5.169 124.244 119.070 0.008 0.000 2.504 374 H HA 0.320 4.875 4.556 -0.001 0.000 0.322 374 H C -0.910 174.528 175.328 0.183 0.000 1.055 374 H CA -0.822 55.276 56.048 0.083 0.000 1.231 374 H CB 1.433 31.245 29.762 0.083 0.000 1.417 374 H HN 0.320 nan 8.280 nan 0.000 0.472 375 I N 5.724 126.084 120.570 -0.350 0.000 2.301 375 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 375 I C 1.335 177.325 176.117 -0.212 0.000 1.046 375 I CA -0.014 61.224 61.300 -0.104 0.000 1.282 375 I CB 0.480 38.582 38.000 0.170 0.000 1.409 375 I HN 0.677 nan 8.210 nan 0.000 0.484 376 G N 6.148 114.920 108.800 -0.047 0.000 2.666 376 G HA2 0.460 4.419 3.960 -0.001 0.000 0.207 376 G HA3 0.460 4.419 3.960 -0.001 0.000 0.207 376 G C 0.642 175.605 174.900 0.104 0.000 1.481 376 G CA -0.438 44.779 45.100 0.195 0.000 1.071 376 G HN 0.561 nan 8.290 nan 0.000 0.572 377 L N 0.060 121.332 121.223 0.081 0.000 2.667 377 L HA 0.267 4.606 4.340 -0.001 0.000 0.232 377 L C 0.478 177.337 176.870 -0.018 0.000 1.138 377 L CA -0.098 54.733 54.840 -0.015 0.000 0.921 377 L CB -0.124 41.928 42.059 -0.012 0.000 1.180 377 L HN 0.329 nan 8.230 nan 0.000 0.487 378 E N 0.460 120.647 120.200 -0.022 0.000 2.435 378 E HA -0.043 4.306 4.350 -0.001 0.000 0.256 378 E C 0.163 176.734 176.600 -0.048 0.000 1.245 378 E CA -0.096 56.277 56.400 -0.044 0.000 0.989 378 E CB 0.346 29.995 29.700 -0.085 0.000 0.983 378 E HN 0.005 nan 8.360 nan 0.000 0.480 379 D N 0.555 120.927 120.400 -0.046 0.000 2.417 379 D HA -0.076 4.563 4.640 -0.001 0.000 0.250 379 D C 0.819 177.091 176.300 -0.047 0.000 1.166 379 D CA -0.008 53.967 54.000 -0.042 0.000 0.881 379 D CB 1.287 42.064 40.800 -0.037 0.000 1.164 379 D HN 0.239 nan 8.370 nan 0.000 0.467 380 V N 4.568 124.459 119.914 -0.038 0.000 2.490 380 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 380 V C 1.456 177.511 176.094 -0.065 0.000 1.061 380 V CA 1.825 64.104 62.300 -0.035 0.000 1.064 380 V CB -0.144 31.670 31.823 -0.015 0.000 0.670 380 V HN 0.574 nan 8.190 nan 0.000 0.461 381 D N -0.292 120.065 120.400 -0.071 0.000 2.144 381 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 381 D C 1.825 178.072 176.300 -0.089 0.000 0.978 381 D CA 1.388 55.329 54.000 -0.098 0.000 0.833 381 D CB -0.270 40.486 40.800 -0.075 0.000 0.961 381 D HN 0.482 nan 8.370 nan 0.000 0.470 382 D N 0.583 120.948 120.400 -0.059 0.000 2.144 382 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 382 D C 2.379 178.662 176.300 -0.027 0.000 0.984 382 D CA 0.367 54.342 54.000 -0.041 0.000 0.834 382 D CB -0.183 40.593 40.800 -0.040 0.000 0.955 382 D HN 0.239 nan 8.370 nan 0.000 0.465 383 L N 0.258 121.458 121.223 -0.039 0.000 2.027 383 L HA -0.081 4.258 4.340 -0.001 0.000 0.206 383 L C 2.524 179.453 176.870 0.098 0.000 1.074 383 L CA 0.631 55.489 54.840 0.030 0.000 0.745 383 L CB -0.262 41.786 42.059 -0.018 0.000 0.898 383 L HN -0.002 nan 8.230 nan 0.000 0.433 384 I N 0.028 120.533 120.570 -0.108 0.000 2.286 384 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 384 I C 2.805 178.729 176.117 -0.321 0.000 1.115 384 I CA 1.139 62.185 61.300 -0.422 0.000 1.392 384 I CB -0.440 37.109 38.000 -0.753 0.000 1.065 384 I HN 0.212 nan 8.210 nan 0.000 0.418 385 A N 0.286 123.017 122.820 -0.148 0.000 1.908 385 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 385 A C 2.012 179.621 177.584 0.042 0.000 1.181 385 A CA 2.357 54.369 52.037 -0.041 0.000 0.627 385 A CB -0.655 18.332 19.000 -0.021 0.000 0.818 385 A HN 0.390 nan 8.150 nan 0.000 0.445 386 D N -0.196 120.270 120.400 0.110 0.000 2.097 386 D HA -0.094 4.546 4.640 -0.001 0.000 0.197 386 D C 1.931 178.372 176.300 0.235 0.000 0.984 386 D CA 1.122 55.252 54.000 0.218 0.000 0.826 386 D CB -0.243 40.806 40.800 0.416 0.000 0.973 386 D HN 0.409 nan 8.370 nan 0.000 0.460 387 L N 0.167 121.546 121.223 0.260 0.000 2.042 387 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 387 L C 2.186 179.114 176.870 0.098 0.000 1.076 387 L CA 1.527 56.443 54.840 0.126 0.000 0.749 387 L CB -0.468 41.660 42.059 0.114 0.000 0.893 387 L HN 0.078 nan 8.230 nan 0.000 0.432 388 D N -0.146 120.418 120.400 0.273 0.000 2.117 388 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 388 D C 2.146 178.608 176.300 0.271 0.000 0.987 388 D CA 1.335 55.621 54.000 0.477 0.000 0.829 388 D CB 0.116 41.157 40.800 0.401 0.000 0.961 388 D HN 0.268 nan 8.370 nan 0.000 0.460 389 A N -0.062 122.818 122.820 0.099 0.000 1.933 389 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 389 A C 2.354 179.892 177.584 -0.077 0.000 1.175 389 A CA 1.895 53.938 52.037 0.010 0.000 0.628 389 A CB -1.234 17.733 19.000 -0.055 0.000 0.814 389 A HN 0.357 nan 8.150 nan 0.000 0.444 390 G N -1.016 107.638 108.800 -0.242 0.000 2.440 390 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 390 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 390 G C 1.302 176.284 174.900 0.137 0.000 1.154 390 G CA 1.136 46.036 45.100 -0.333 0.000 0.767 390 G HN 0.396 nan 8.290 nan 0.000 0.552 391 F N 1.821 121.905 119.950 0.223 0.000 2.134 391 F HA 0.031 4.557 4.527 -0.002 0.000 0.299 391 F C 3.011 178.890 175.800 0.132 0.000 1.097 391 F CA 0.611 58.710 58.000 0.165 0.000 1.264 391 F CB -0.699 38.347 39.000 0.076 0.000 1.001 391 F HN 0.249 nan 8.300 nan 0.000 0.479 392 A N -0.178 122.821 122.820 0.298 0.000 2.015 392 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 392 A C 2.303 179.962 177.584 0.125 0.000 1.163 392 A CA 1.147 53.294 52.037 0.184 0.000 0.646 392 A CB -0.582 18.501 19.000 0.138 0.000 0.806 392 A HN 0.310 nan 8.150 nan 0.000 0.448 393 R N -0.409 120.157 120.500 0.110 0.000 2.189 393 R HA 0.023 4.362 4.340 -0.001 0.000 0.218 393 R C 1.224 177.586 176.300 0.103 0.000 1.074 393 R CA 1.439 57.585 56.100 0.077 0.000 0.991 393 R CB -0.301 30.017 30.300 0.029 0.000 0.883 393 R HN 0.814 nan 8.270 nan 0.000 0.457 394 I N -2.123 118.531 120.570 0.140 0.000 3.947 394 I HA 0.194 4.363 4.170 -0.001 0.000 0.327 394 I C 0.554 176.724 176.117 0.088 0.000 1.519 394 I CA -0.667 60.691 61.300 0.097 0.000 1.122 394 I CB 0.433 38.462 38.000 0.049 0.000 1.146 394 I HN -0.280 nan 8.210 nan 0.000 0.442 395 V N 0.000 119.974 119.914 0.100 0.000 2.409 395 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 395 V CA 0.000 62.346 62.300 0.077 0.000 1.235 395 V CB 0.000 31.870 31.823 0.078 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556