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 2piy_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.902 174.900 0.003 0.000 0.946 6 G CA 0.000 45.105 45.100 0.008 0.000 0.502 7 H N 0.120 119.143 119.070 -0.079 0.000 2.683 7 H HA 0.628 5.182 4.556 -0.003 0.000 0.339 7 H C -0.709 174.526 175.328 -0.154 0.000 1.081 7 H CA 0.931 56.889 56.048 -0.151 0.000 1.432 7 H CB 1.499 31.158 29.762 -0.171 0.000 1.462 7 H HN 0.501 nan 8.280 nan 0.000 0.557 8 S N 3.843 119.106 115.700 -0.728 0.000 2.547 8 S HA 0.208 4.677 4.470 -0.003 0.000 0.281 8 S C -0.170 174.035 174.600 -0.657 0.000 1.118 8 S CA -0.681 57.242 58.200 -0.462 0.000 0.947 8 S CB 0.714 63.804 63.200 -0.182 0.000 1.053 8 S HN 0.607 nan 8.310 nan 0.000 0.482 9 Y N 1.946 122.104 120.300 -0.237 0.000 2.561 9 Y HA 0.229 4.777 4.550 -0.003 0.000 0.291 9 Y C 1.839 177.804 175.900 0.108 0.000 1.141 9 Y CA 0.529 58.584 58.100 -0.075 0.000 1.303 9 Y CB 0.312 38.730 38.460 -0.070 0.000 1.015 9 Y HN 0.674 nan 8.280 nan 0.000 0.547 10 E N 0.175 120.470 120.200 0.159 0.000 2.496 10 E HA 0.146 4.494 4.350 -0.003 0.000 0.200 10 E C -0.269 176.283 176.600 -0.080 0.000 1.016 10 E CA 0.083 56.546 56.400 0.104 0.000 0.962 10 E CB 0.346 30.130 29.700 0.139 0.000 1.071 10 E HN 0.329 nan 8.360 nan 0.000 0.457 11 K N 0.129 120.439 120.400 -0.150 0.000 2.482 11 K HA 0.368 4.686 4.320 -0.003 0.000 0.257 11 K C -1.178 175.297 176.600 -0.208 0.000 0.969 11 K CA -0.925 55.240 56.287 -0.203 0.000 0.842 11 K CB 1.489 33.939 32.500 -0.084 0.000 1.359 11 K HN -0.117 nan 8.250 nan 0.000 0.441 12 Y N 1.085 121.477 120.300 0.154 0.000 2.335 12 Y HA 0.162 4.711 4.550 -0.003 0.000 0.331 12 Y C 0.431 176.472 175.900 0.235 0.000 1.094 12 Y CA -0.358 57.864 58.100 0.204 0.000 1.253 12 Y CB 0.409 39.057 38.460 0.314 0.000 1.203 12 Y HN 0.296 nan 8.280 nan 0.000 0.508 13 N N 3.016 121.855 118.700 0.232 0.000 2.361 13 N HA 0.149 4.887 4.740 -0.003 0.000 0.302 13 N C -0.639 174.689 175.510 -0.303 0.000 1.074 13 N CA -0.752 52.273 53.050 -0.042 0.000 0.850 13 N CB 1.418 39.821 38.487 -0.140 0.000 1.228 13 N HN 0.678 nan 8.380 nan 0.000 0.491 14 N N 0.425 118.559 118.700 -0.942 0.000 2.354 14 N HA -0.033 4.705 4.740 -0.003 0.000 0.246 14 N C 1.085 176.351 175.510 -0.408 0.000 1.285 14 N CA -0.511 51.691 53.050 -1.413 0.000 0.925 14 N CB 0.961 38.489 38.487 -1.599 0.000 1.174 14 N HN 0.680 nan 8.380 nan 0.000 0.478 15 W N 0.479 121.556 121.300 -0.372 0.000 2.358 15 W HA -0.205 4.453 4.660 -0.003 0.000 0.303 15 W C 0.705 177.205 176.519 -0.033 0.000 1.208 15 W CA 1.539 58.867 57.345 -0.029 0.000 1.274 15 W CB 0.118 29.615 29.460 0.062 0.000 1.138 15 W HN 0.603 nan 8.180 nan 0.000 0.515 16 E N -0.012 120.051 120.200 -0.229 0.000 2.118 16 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 16 E C 2.124 178.540 176.600 -0.307 0.000 0.992 16 E CA 2.755 58.984 56.400 -0.284 0.000 0.804 16 E CB -0.855 28.762 29.700 -0.140 0.000 0.741 16 E HN 0.094 nan 8.360 nan 0.000 0.458 17 T N 0.388 114.790 114.554 -0.253 0.000 2.812 17 T HA -0.005 4.343 4.350 -0.003 0.000 0.264 17 T C 1.903 176.526 174.700 -0.128 0.000 1.042 17 T CA 0.785 62.788 62.100 -0.161 0.000 1.140 17 T CB -0.163 68.623 68.868 -0.135 0.000 0.870 17 T HN 0.089 nan 8.240 nan 0.000 0.445 18 I N 1.102 121.558 120.570 -0.190 0.000 2.226 18 I HA -0.159 4.009 4.170 -0.003 0.000 0.245 18 I C 2.740 178.699 176.117 -0.264 0.000 1.100 18 I CA 1.377 62.602 61.300 -0.126 0.000 1.374 18 I CB -0.386 37.585 38.000 -0.049 0.000 1.057 18 I HN 0.352 nan 8.210 nan 0.000 0.413 19 E N 1.582 121.331 120.200 -0.752 0.000 2.058 19 E HA -0.263 4.086 4.350 -0.003 0.000 0.194 19 E C 2.261 178.611 176.600 -0.416 0.000 0.997 19 E CA 1.534 57.506 56.400 -0.714 0.000 0.801 19 E CB -0.052 29.162 29.700 -0.809 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.525 123.169 122.820 -0.294 0.000 1.933 20 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 20 A C 1.885 179.357 177.584 -0.187 0.000 1.175 20 A CA 1.330 53.243 52.037 -0.206 0.000 0.628 20 A CB -1.181 17.735 19.000 -0.140 0.000 0.814 20 A HN 0.720 nan 8.150 nan 0.000 0.444 21 W N 1.886 122.975 121.300 -0.352 0.000 2.358 21 W HA -0.234 4.424 4.660 -0.003 0.000 0.303 21 W C 2.437 178.746 176.519 -0.349 0.000 1.208 21 W CA 2.961 60.058 57.345 -0.414 0.000 1.274 21 W CB -0.530 28.554 29.460 -0.626 0.000 1.138 21 W HN 0.405 nan 8.180 nan 0.000 0.515 22 T N -1.114 113.162 114.554 -0.464 0.000 2.788 22 T HA -0.243 4.105 4.350 -0.003 0.000 0.268 22 T C 1.745 176.068 174.700 -0.627 0.000 1.044 22 T CA 1.710 63.381 62.100 -0.716 0.000 1.139 22 T CB -0.455 68.097 68.868 -0.527 0.000 0.867 22 T HN 0.086 nan 8.240 nan 0.000 0.454 23 K N 1.238 121.339 120.400 -0.499 0.000 2.062 23 K HA 0.017 4.335 4.320 -0.003 0.000 0.205 23 K C 2.556 178.957 176.600 -0.333 0.000 1.051 23 K CA 1.517 57.583 56.287 -0.370 0.000 0.941 23 K CB -0.527 31.802 32.500 -0.284 0.000 0.719 23 K HN 0.598 nan 8.250 nan 0.000 0.440 24 Q N -0.338 119.251 119.800 -0.351 0.000 2.046 24 Q HA -0.087 4.251 4.340 -0.003 0.000 0.200 24 Q C 1.935 177.736 176.000 -0.332 0.000 0.975 24 Q CA 1.491 57.124 55.803 -0.283 0.000 0.836 24 Q CB -0.086 28.517 28.738 -0.225 0.000 0.896 24 Q HN 0.203 nan 8.270 nan 0.000 0.428 25 V N 0.298 119.884 119.914 -0.547 0.000 2.515 25 V HA -0.189 3.929 4.120 -0.003 0.000 0.250 25 V C 1.825 177.700 176.094 -0.365 0.000 1.058 25 V CA 2.240 64.237 62.300 -0.505 0.000 1.064 25 V CB -0.353 30.941 31.823 -0.883 0.000 0.675 25 V HN 0.536 nan 8.190 nan 0.000 0.461 26 T N 0.203 114.529 114.554 -0.380 0.000 2.770 26 T HA -0.138 4.210 4.350 -0.003 0.000 0.263 26 T C 2.034 176.626 174.700 -0.181 0.000 1.039 26 T CA 1.823 63.770 62.100 -0.255 0.000 1.142 26 T CB -0.347 68.374 68.868 -0.245 0.000 0.868 26 T HN 0.775 nan 8.240 nan 0.000 0.435 27 S N 1.819 117.411 115.700 -0.179 0.000 2.419 27 S HA -0.078 4.391 4.470 -0.003 0.000 0.233 27 S C 1.770 176.305 174.600 -0.108 0.000 1.016 27 S CA 0.914 59.038 58.200 -0.127 0.000 0.974 27 S CB -0.417 62.711 63.200 -0.120 0.000 0.786 27 S HN 0.569 nan 8.310 nan 0.000 0.492 28 E N 1.376 121.502 120.200 -0.124 0.000 2.358 28 E HA 0.107 4.455 4.350 -0.003 0.000 0.195 28 E C -0.013 176.537 176.600 -0.083 0.000 1.010 28 E CA 0.305 56.649 56.400 -0.093 0.000 0.856 28 E CB 0.011 29.656 29.700 -0.092 0.000 0.795 28 E HN 0.546 nan 8.360 nan 0.000 0.504 29 N N 0.567 119.205 118.700 -0.102 0.000 2.646 29 N HA 0.078 4.816 4.740 -0.003 0.000 0.296 29 N C -2.269 173.184 175.510 -0.094 0.000 1.886 29 N CA -0.655 52.341 53.050 -0.091 0.000 0.855 29 N CB 1.206 39.635 38.487 -0.098 0.000 1.336 29 N HN 0.066 nan 8.380 nan 0.000 0.496 30 P HA -0.092 nan 4.420 nan 0.000 0.225 30 P C 0.523 177.780 177.300 -0.070 0.000 1.148 30 P CA 1.210 64.266 63.100 -0.073 0.000 0.779 30 P CB 0.210 31.874 31.700 -0.059 0.000 0.780 31 D N -1.161 119.192 120.400 -0.078 0.000 2.340 31 D HA 0.006 4.644 4.640 -0.003 0.000 0.220 31 D C 1.465 177.679 176.300 -0.144 0.000 1.039 31 D CA 0.200 54.145 54.000 -0.092 0.000 0.866 31 D CB -0.566 40.186 40.800 -0.080 0.000 0.913 31 D HN 0.253 nan 8.370 nan 0.000 0.523 32 L N -0.915 120.225 121.223 -0.139 0.000 3.284 32 L HA 0.365 4.703 4.340 -0.003 0.000 0.294 32 L C 0.031 176.840 176.870 -0.101 0.000 1.183 32 L CA 0.033 54.773 54.840 -0.166 0.000 1.056 32 L CB 1.108 43.047 42.059 -0.201 0.000 1.513 32 L HN -0.138 nan 8.230 nan 0.000 0.601 33 I N -0.022 120.495 120.570 -0.087 0.000 2.569 33 I HA 0.293 4.462 4.170 -0.003 0.000 0.290 33 I C -0.559 175.522 176.117 -0.059 0.000 1.088 33 I CA -0.394 60.864 61.300 -0.071 0.000 1.047 33 I CB 2.342 40.276 38.000 -0.109 0.000 1.237 33 I HN -0.060 nan 8.210 nan 0.000 0.421 34 S N 5.609 121.295 115.700 -0.023 0.000 2.513 34 S HA 0.691 5.160 4.470 -0.003 0.000 0.299 34 S C -0.733 173.875 174.600 0.013 0.000 1.087 34 S CA -0.934 57.263 58.200 -0.005 0.000 1.012 34 S CB 2.547 65.766 63.200 0.031 0.000 1.044 34 S HN 0.703 nan 8.310 nan 0.000 0.485 35 R N 1.147 121.646 120.500 -0.002 0.000 2.445 35 R HA 0.667 5.006 4.340 -0.003 0.000 0.308 35 R C -0.692 175.658 176.300 0.083 0.000 0.961 35 R CA -0.237 55.873 56.100 0.017 0.000 0.862 35 R CB 1.385 31.638 30.300 -0.078 0.000 1.144 35 R HN 0.981 nan 8.270 nan 0.000 0.447 36 T N 0.016 114.654 114.554 0.140 0.000 2.887 36 T HA 0.759 5.107 4.350 -0.003 0.000 0.292 36 T C -0.819 174.007 174.700 0.210 0.000 1.087 36 T CA -0.954 61.242 62.100 0.160 0.000 1.009 36 T CB 1.859 70.815 68.868 0.146 0.000 1.203 36 T HN 0.577 nan 8.240 nan 0.000 0.518 37 A N 1.090 124.007 122.820 0.160 0.000 2.318 37 A HA 0.711 5.030 4.320 -0.003 0.000 0.324 37 A C 0.844 178.458 177.584 0.049 0.000 1.170 37 A CA -1.153 50.928 52.037 0.073 0.000 0.810 37 A CB 0.084 19.088 19.000 0.005 0.000 1.198 37 A HN 1.150 nan 8.150 nan 0.000 0.484 38 I N -0.121 120.460 120.570 0.019 0.000 3.928 38 I HA 0.600 4.769 4.170 -0.003 0.000 0.335 38 I C 0.539 176.675 176.117 0.032 0.000 1.325 38 I CA 0.224 61.554 61.300 0.050 0.000 1.107 38 I CB 0.013 38.035 38.000 0.036 0.000 1.014 38 I HN 0.756 nan 8.210 nan 0.000 0.400 39 G N 1.129 109.923 108.800 -0.010 0.000 2.341 39 G HA2 0.322 4.281 3.960 -0.003 0.000 0.293 39 G HA3 0.322 4.281 3.960 -0.003 0.000 0.293 39 G C -0.944 173.920 174.900 -0.060 0.000 1.298 39 G CA -0.141 44.944 45.100 -0.024 0.000 0.868 39 G HN 0.259 nan 8.290 nan 0.000 0.540 40 T N -1.783 112.737 114.554 -0.056 0.000 2.885 40 T HA 0.766 5.114 4.350 -0.003 0.000 0.285 40 T C 0.726 175.389 174.700 -0.061 0.000 1.019 40 T CA 0.352 62.410 62.100 -0.069 0.000 1.010 40 T CB 1.509 70.341 68.868 -0.060 0.000 1.022 40 T HN 1.619 nan 8.240 nan 0.000 0.466 41 T N -0.018 114.495 114.554 -0.068 0.000 2.754 41 T HA 0.293 4.641 4.350 -0.003 0.000 0.286 41 T C 0.934 175.647 174.700 0.022 0.000 0.997 41 T CA -0.708 61.374 62.100 -0.029 0.000 0.982 41 T CB 0.138 68.972 68.868 -0.057 0.000 1.027 41 T HN 0.499 nan 8.240 nan 0.000 0.529 42 F N 0.545 120.459 119.950 -0.060 0.000 2.154 42 F HA 0.027 4.553 4.527 -0.003 0.000 0.301 42 F C 1.716 177.494 175.800 -0.037 0.000 1.087 42 F CA 1.471 59.445 58.000 -0.043 0.000 1.274 42 F CB -0.331 38.651 39.000 -0.031 0.000 1.009 42 F HN 0.420 nan 8.300 nan 0.000 0.485 43 L N -0.501 120.739 121.223 0.028 0.000 2.653 43 L HA 0.289 4.627 4.340 -0.003 0.000 0.231 43 L C 1.403 178.236 176.870 -0.062 0.000 1.153 43 L CA 0.499 55.313 54.840 -0.043 0.000 0.933 43 L CB -0.668 41.425 42.059 0.056 0.000 1.175 43 L HN 0.383 nan 8.230 nan 0.000 0.473 44 G N 0.020 108.774 108.800 -0.076 0.000 2.132 44 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.228 44 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.228 44 G C 0.041 174.926 174.900 -0.024 0.000 1.000 44 G CA -0.332 44.732 45.100 -0.060 0.000 0.693 44 G HN 0.381 nan 8.290 nan 0.000 0.515 45 N N 0.320 118.997 118.700 -0.038 0.000 2.515 45 N HA 0.255 4.993 4.740 -0.003 0.000 0.279 45 N C 0.029 175.495 175.510 -0.074 0.000 1.164 45 N CA -0.238 52.802 53.050 -0.016 0.000 0.982 45 N CB 0.484 38.888 38.487 -0.139 0.000 1.170 45 N HN 0.449 nan 8.380 nan 0.000 0.474 46 N N 0.692 119.360 118.700 -0.053 0.000 2.422 46 N HA 0.259 4.998 4.740 -0.003 0.000 0.264 46 N C -0.283 174.947 175.510 -0.467 0.000 1.063 46 N CA -0.268 52.595 53.050 -0.311 0.000 0.959 46 N CB 1.162 39.339 38.487 -0.516 0.000 1.087 46 N HN 0.365 nan 8.380 nan 0.000 0.483 47 I N 3.898 124.279 120.570 -0.315 0.000 2.260 47 I HA 0.080 4.248 4.170 -0.003 0.000 0.297 47 I C -0.393 175.645 176.117 -0.131 0.000 1.143 47 I CA -0.331 60.861 61.300 -0.180 0.000 1.271 47 I CB -0.551 37.393 38.000 -0.094 0.000 1.461 47 I HN 0.381 nan 8.210 nan 0.000 0.530 48 Y N 5.795 126.213 120.300 0.196 0.000 2.336 48 Y HA 0.390 4.939 4.550 -0.003 0.000 0.331 48 Y C 0.029 175.982 175.900 0.088 0.000 1.211 48 Y CA -0.490 57.698 58.100 0.146 0.000 1.346 48 Y CB 0.684 39.253 38.460 0.182 0.000 1.271 48 Y HN 0.387 nan 8.280 nan 0.000 0.538 49 L N 3.839 125.189 121.223 0.211 0.000 2.410 49 L HA 0.558 4.896 4.340 -0.003 0.000 0.270 49 L C -1.587 175.352 176.870 0.116 0.000 0.983 49 L CA -0.582 54.310 54.840 0.087 0.000 0.822 49 L CB 1.349 43.358 42.059 -0.084 0.000 1.285 49 L HN 0.518 nan 8.230 nan 0.000 0.409 50 L N 4.783 126.070 121.223 0.106 0.000 2.287 50 L HA 0.498 4.836 4.340 -0.003 0.000 0.287 50 L C -0.074 176.878 176.870 0.137 0.000 1.022 50 L CA -0.560 54.332 54.840 0.088 0.000 0.814 50 L CB 1.333 43.421 42.059 0.048 0.000 1.217 50 L HN 0.574 nan 8.230 nan 0.000 0.420 51 K N 3.595 124.076 120.400 0.134 0.000 2.263 51 K HA 0.428 4.746 4.320 -0.003 0.000 0.282 51 K C -1.149 175.465 176.600 0.024 0.000 1.089 51 K CA -0.447 55.885 56.287 0.074 0.000 0.907 51 K CB 0.953 33.522 32.500 0.115 0.000 1.148 51 K HN 0.360 nan 8.250 nan 0.000 0.470 52 V N 3.500 123.450 119.914 0.061 0.000 2.370 52 V HA 0.742 4.861 4.120 -0.003 0.000 0.283 52 V C 0.372 176.530 176.094 0.106 0.000 1.023 52 V CA -0.292 62.075 62.300 0.111 0.000 0.857 52 V CB 1.018 32.990 31.823 0.248 0.000 0.985 52 V HN 1.013 nan 8.190 nan 0.000 0.443 53 G N 3.821 112.626 108.800 0.009 0.000 2.347 53 G HA2 0.360 4.318 3.960 -0.003 0.000 0.303 53 G HA3 0.360 4.318 3.960 -0.003 0.000 0.303 53 G C -1.600 173.226 174.900 -0.123 0.000 1.481 53 G CA -1.060 44.019 45.100 -0.034 0.000 0.914 53 G HN 0.622 nan 8.290 nan 0.000 0.638 54 K N 1.391 121.700 120.400 -0.151 0.000 2.310 54 K HA 0.580 4.898 4.320 -0.003 0.000 0.290 54 K C -2.157 174.395 176.600 -0.081 0.000 1.077 54 K CA -1.845 54.338 56.287 -0.173 0.000 0.922 54 K CB 0.554 32.958 32.500 -0.159 0.000 1.057 54 K HN 0.216 nan 8.250 nan 0.000 0.479 55 P HA 0.187 nan 4.420 nan 0.000 0.266 55 P C -0.498 176.790 177.300 -0.019 0.000 1.195 55 P CA -0.089 62.990 63.100 -0.036 0.000 0.768 55 P CB 1.058 32.740 31.700 -0.029 0.000 0.838 56 G N 2.186 110.981 108.800 -0.007 0.000 2.506 56 G HA2 0.518 4.477 3.960 -0.003 0.000 0.292 56 G HA3 0.518 4.477 3.960 -0.003 0.000 0.292 56 G C -3.182 171.724 174.900 0.009 0.000 1.425 56 G CA -0.872 44.228 45.100 0.001 0.000 0.788 56 G HN 0.356 nan 8.290 nan 0.000 0.490 57 P HA 0.175 nan 4.420 nan 0.000 0.276 57 P C 0.098 177.408 177.300 0.017 0.000 1.230 57 P CA -0.223 62.886 63.100 0.015 0.000 0.776 57 P CB 0.574 32.282 31.700 0.012 0.000 0.888 58 N N 1.528 120.243 118.700 0.024 0.000 2.691 58 N HA -0.225 4.513 4.740 -0.003 0.000 0.277 58 N C -0.927 174.597 175.510 0.023 0.000 1.029 58 N CA 0.816 53.882 53.050 0.027 0.000 0.798 58 N CB -1.299 37.202 38.487 0.022 0.000 0.922 58 N HN 0.537 nan 8.380 nan 0.000 0.562 59 K N 0.853 121.266 120.400 0.022 0.000 2.118 59 K HA 0.457 4.776 4.320 -0.003 0.000 0.267 59 K C -1.746 174.865 176.600 0.019 0.000 0.991 59 K CA -1.520 54.772 56.287 0.008 0.000 0.916 59 K CB 0.914 33.406 32.500 -0.014 0.000 1.041 59 K HN 0.247 nan 8.250 nan 0.000 0.455 60 P HA 0.155 nan 4.420 nan 0.000 0.274 60 P C -1.258 176.043 177.300 0.002 0.000 1.260 60 P CA -0.452 62.663 63.100 0.025 0.000 0.793 60 P CB 0.820 32.529 31.700 0.016 0.000 1.048 61 A N 0.390 123.241 122.820 0.052 0.000 2.587 61 A HA 0.729 5.047 4.320 -0.003 0.000 0.293 61 A C -1.056 176.602 177.584 0.124 0.000 1.087 61 A CA -0.726 51.341 52.037 0.050 0.000 0.692 61 A CB 1.127 20.252 19.000 0.208 0.000 1.291 61 A HN 0.419 nan 8.150 nan 0.000 0.407 62 I N 0.986 121.614 120.570 0.096 0.000 2.465 62 I HA 0.389 4.557 4.170 -0.003 0.000 0.291 62 I C -1.153 175.219 176.117 0.425 0.000 1.014 62 I CA -0.356 61.098 61.300 0.256 0.000 1.093 62 I CB 1.829 39.951 38.000 0.203 0.000 1.267 62 I HN 0.688 nan 8.210 nan 0.000 0.431 63 F N 7.639 127.808 119.950 0.364 0.000 2.415 63 F HA 0.622 5.147 4.527 -0.003 0.000 0.348 63 F C -0.327 175.590 175.800 0.196 0.000 1.119 63 F CA -0.488 57.749 58.000 0.395 0.000 1.069 63 F CB 1.276 40.582 39.000 0.511 0.000 1.124 63 F HN 0.385 nan 8.300 nan 0.000 0.472 64 M N 6.749 126.200 119.600 -0.248 0.000 2.263 64 M HA 0.335 4.813 4.480 -0.003 0.000 0.295 64 M C -2.050 174.062 176.300 -0.314 0.000 1.028 64 M CA -0.494 54.673 55.300 -0.221 0.000 0.921 64 M CB 1.536 33.986 32.600 -0.250 0.000 1.601 64 M HN 0.714 nan 8.290 nan 0.000 0.440 65 D N 3.228 123.587 120.400 -0.068 0.000 2.350 65 D HA 0.709 5.348 4.640 -0.003 0.000 0.238 65 D C -1.336 175.004 176.300 0.067 0.000 0.989 65 D CA -0.491 53.552 54.000 0.071 0.000 0.921 65 D CB 1.861 42.911 40.800 0.417 0.000 1.297 65 D HN 0.618 nan 8.370 nan 0.000 0.490 66 c N -0.330 118.304 118.600 0.055 0.000 2.848 66 c HA 0.894 5.463 4.570 -0.003 0.000 0.317 66 c C 1.080 175.083 174.090 -0.145 0.000 1.260 66 c CA 0.041 56.353 56.329 -0.029 0.000 1.656 66 c CB 0.889 43.386 42.510 -0.020 0.000 2.174 66 c HN 1.130 nan 8.230 nan 0.000 0.479 67 G N 0.534 109.099 108.800 -0.392 0.000 2.176 67 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.252 67 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.252 67 G C 0.320 175.155 174.900 -0.108 0.000 1.024 67 G CA 0.417 45.145 45.100 -0.621 0.000 0.755 67 G HN 0.656 nan 8.290 nan 0.000 0.507 68 F N 0.387 120.175 119.950 -0.270 0.000 2.069 68 F HA 0.059 4.584 4.527 -0.003 0.000 0.298 68 F C 1.936 177.671 175.800 -0.108 0.000 1.113 68 F CA 1.945 59.817 58.000 -0.214 0.000 1.214 68 F CB -0.086 38.679 39.000 -0.391 0.000 0.978 68 F HN 0.457 nan 8.300 nan 0.000 0.474 69 H N -1.628 117.574 119.070 0.220 0.000 2.504 69 H HA 0.439 4.993 4.556 -0.003 0.000 0.322 69 H C 0.927 176.432 175.328 0.295 0.000 1.055 69 H CA -0.255 55.925 56.048 0.220 0.000 1.231 69 H CB 1.558 31.446 29.762 0.210 0.000 1.417 69 H HN 0.117 nan 8.280 nan 0.000 0.472 70 A N 3.938 127.034 122.820 0.460 0.000 1.908 70 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 70 A C 2.135 180.116 177.584 0.661 0.000 1.181 70 A CA 1.611 54.011 52.037 0.605 0.000 0.627 70 A CB -0.309 19.057 19.000 0.611 0.000 0.818 70 A HN 0.865 nan 8.150 nan 0.000 0.445 71 R N 0.013 120.708 120.500 0.324 0.000 2.313 71 R HA 0.097 4.435 4.340 -0.003 0.000 0.199 71 R C -0.233 176.139 176.300 0.120 0.000 0.958 71 R CA 0.678 56.818 56.100 0.066 0.000 1.047 71 R CB -0.244 29.865 30.300 -0.318 0.000 0.955 71 R HN 0.478 nan 8.270 nan 0.000 0.481 72 E N 1.043 121.491 120.200 0.415 0.000 2.232 72 E HA -0.002 4.346 4.350 -0.003 0.000 0.296 72 E C -0.287 176.715 176.600 0.669 0.000 1.372 72 E CA -0.512 56.195 56.400 0.512 0.000 1.527 72 E CB 0.033 30.022 29.700 0.481 0.000 1.424 72 E HN 0.343 nan 8.360 nan 0.000 0.485 73 W N 0.369 121.788 121.300 0.199 0.000 2.392 73 W HA -0.141 4.517 4.660 -0.003 0.000 0.279 73 W C 1.781 178.461 176.519 0.269 0.000 1.225 73 W CA 0.109 57.480 57.345 0.044 0.000 1.233 73 W CB -0.412 28.726 29.460 -0.537 0.000 1.122 73 W HN 0.419 nan 8.180 nan 0.000 0.561 74 I N -0.095 120.788 120.570 0.522 0.000 2.614 74 I HA -0.215 3.953 4.170 -0.003 0.000 0.258 74 I C 2.598 179.006 176.117 0.484 0.000 1.189 74 I CA 1.630 63.267 61.300 0.561 0.000 1.462 74 I CB -0.845 37.410 38.000 0.425 0.000 1.092 74 I HN -0.137 nan 8.210 nan 0.000 0.442 75 S N 0.127 116.102 115.700 0.457 0.000 2.348 75 S HA -0.273 4.195 4.470 -0.003 0.000 0.221 75 S C 2.114 176.891 174.600 0.296 0.000 1.033 75 S CA 1.895 60.286 58.200 0.318 0.000 1.010 75 S CB -0.492 62.806 63.200 0.163 0.000 0.891 75 S HN 0.662 nan 8.310 nan 0.000 0.442 76 H N 1.446 120.628 119.070 0.186 0.000 2.352 76 H HA 0.100 4.654 4.556 -0.003 0.000 0.299 76 H C 2.436 177.851 175.328 0.145 0.000 1.097 76 H CA 1.465 57.561 56.048 0.080 0.000 1.311 76 H CB -0.929 28.752 29.762 -0.136 0.000 1.377 76 H HN 0.504 nan 8.280 nan 0.000 0.504 77 A N 0.545 123.615 122.820 0.417 0.000 1.933 77 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 77 A C 2.192 179.982 177.584 0.344 0.000 1.175 77 A CA 1.508 53.755 52.037 0.350 0.000 0.628 77 A CB -0.982 18.278 19.000 0.432 0.000 0.814 77 A HN 0.420 nan 8.150 nan 0.000 0.444 78 F N 0.223 120.316 119.950 0.238 0.000 2.134 78 F HA -0.197 4.328 4.527 -0.003 0.000 0.299 78 F C 2.446 178.399 175.800 0.255 0.000 1.097 78 F CA 1.391 59.523 58.000 0.220 0.000 1.264 78 F CB -0.748 38.326 39.000 0.124 0.000 1.001 78 F HN 0.289 nan 8.300 nan 0.000 0.479 79 c N 0.459 119.091 118.600 0.053 0.000 2.413 79 c HA -0.207 4.361 4.570 -0.003 0.000 0.277 79 c C 2.751 176.885 174.090 0.073 0.000 1.265 79 c CA 1.452 57.765 56.329 -0.026 0.000 1.752 79 c CB -1.242 41.309 42.510 0.069 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.265 118.561 119.800 0.043 0.000 2.079 80 Q HA -0.200 4.139 4.340 -0.003 0.000 0.200 80 Q C 2.269 178.441 176.000 0.288 0.000 0.974 80 Q CA 1.511 57.279 55.803 -0.059 0.000 0.840 80 Q CB -0.298 28.160 28.738 -0.466 0.000 0.898 80 Q HN 0.825 nan 8.270 nan 0.000 0.430 81 W N 0.629 121.977 121.300 0.081 0.000 2.338 81 W HA -0.250 4.408 4.660 -0.003 0.000 0.304 81 W C 1.834 178.287 176.519 -0.109 0.000 1.212 81 W CA 1.290 58.652 57.345 0.028 0.000 1.264 81 W CB -0.440 29.026 29.460 0.009 0.000 1.142 81 W HN 0.172 nan 8.180 nan 0.000 0.512 82 F N 0.979 120.826 119.950 -0.172 0.000 2.102 82 F HA -0.261 4.264 4.527 -0.003 0.000 0.298 82 F C 2.221 177.938 175.800 -0.138 0.000 1.105 82 F CA 2.577 60.412 58.000 -0.275 0.000 1.239 82 F CB -0.847 37.825 39.000 -0.547 0.000 0.991 82 F HN -0.316 nan 8.300 nan 0.000 0.474 83 V N 1.141 121.139 119.914 0.141 0.000 2.343 83 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 83 V C 2.580 178.651 176.094 -0.039 0.000 1.051 83 V CA 2.330 64.702 62.300 0.119 0.000 1.036 83 V CB -0.850 31.209 31.823 0.394 0.000 0.654 83 V HN 0.364 nan 8.190 nan 0.000 0.451 84 R N -0.167 120.291 120.500 -0.070 0.000 2.081 84 R HA -0.166 4.173 4.340 -0.003 0.000 0.235 84 R C 2.372 178.460 176.300 -0.354 0.000 1.131 84 R CA 1.561 57.488 56.100 -0.288 0.000 0.960 84 R CB -0.240 29.582 30.300 -0.796 0.000 0.856 84 R HN 0.476 nan 8.270 nan 0.000 0.436 85 E N 0.387 120.331 120.200 -0.426 0.000 2.070 85 E HA -0.230 4.119 4.350 -0.003 0.000 0.197 85 E C 1.870 178.310 176.600 -0.268 0.000 1.004 85 E CA 1.537 57.733 56.400 -0.339 0.000 0.805 85 E CB -0.249 29.277 29.700 -0.290 0.000 0.744 85 E HN 0.493 nan 8.360 nan 0.000 0.451 86 A N 0.982 123.581 122.820 -0.369 0.000 1.865 86 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 86 A C 2.543 180.084 177.584 -0.072 0.000 1.191 86 A CA 2.432 54.318 52.037 -0.251 0.000 0.623 86 A CB -0.913 17.886 19.000 -0.334 0.000 0.826 86 A HN 0.237 nan 8.150 nan 0.000 0.444 87 V N -2.344 117.518 119.914 -0.088 0.000 2.453 87 V HA -0.090 4.028 4.120 -0.003 0.000 0.247 87 V C 2.267 178.370 176.094 0.015 0.000 1.048 87 V CA 1.693 63.975 62.300 -0.029 0.000 1.049 87 V CB -0.879 30.910 31.823 -0.056 0.000 0.672 87 V HN 0.429 nan 8.190 nan 0.000 0.457 88 L N 1.443 122.639 121.223 -0.045 0.000 2.109 88 L HA -0.068 4.271 4.340 -0.003 0.000 0.207 88 L C 2.800 179.705 176.870 0.059 0.000 1.086 88 L CA 2.062 56.883 54.840 -0.031 0.000 0.760 88 L CB -0.640 41.340 42.059 -0.131 0.000 0.910 88 L HN 0.649 nan 8.230 nan 0.000 0.437 89 T N -4.583 110.003 114.554 0.053 0.000 3.044 89 T HA -0.073 4.276 4.350 -0.003 0.000 0.250 89 T C 0.583 175.365 174.700 0.135 0.000 1.081 89 T CA -0.309 61.853 62.100 0.104 0.000 1.040 89 T CB -0.388 68.492 68.868 0.020 0.000 0.962 89 T HN 0.103 nan 8.240 nan 0.000 0.506 90 Y N 2.517 122.833 120.300 0.025 0.000 2.721 90 Y HA 0.353 4.901 4.550 -0.003 0.000 0.329 90 Y C 1.477 177.297 175.900 -0.134 0.000 1.211 90 Y CA 0.933 59.012 58.100 -0.035 0.000 1.512 90 Y CB -0.180 38.260 38.460 -0.034 0.000 1.249 90 Y HN 0.414 nan 8.280 nan 0.000 0.549 91 G N 3.579 111.765 108.800 -1.023 0.000 2.217 91 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.246 91 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.246 91 G C 0.376 174.743 174.900 -0.889 0.000 0.990 91 G CA 0.646 45.153 45.100 -0.989 0.000 0.627 91 G HN 0.714 nan 8.290 nan 0.000 0.522 92 Y N -0.192 119.969 120.300 -0.232 0.000 2.673 92 Y HA 0.436 4.985 4.550 -0.003 0.000 0.278 92 Y C 1.328 177.134 175.900 -0.157 0.000 1.127 92 Y CA 0.278 58.283 58.100 -0.158 0.000 1.261 92 Y CB 0.424 38.819 38.460 -0.109 0.000 1.412 92 Y HN 0.172 nan 8.280 nan 0.000 0.496 93 E N 1.717 121.911 120.200 -0.011 0.000 2.229 93 E HA 0.081 4.429 4.350 -0.003 0.000 0.283 93 E C 0.888 177.378 176.600 -0.184 0.000 1.030 93 E CA 0.377 56.730 56.400 -0.077 0.000 0.836 93 E CB 1.609 31.286 29.700 -0.038 0.000 1.068 93 E HN 0.369 nan 8.360 nan 0.000 0.401 94 S N 5.016 120.567 115.700 -0.248 0.000 2.368 94 S HA -0.197 4.271 4.470 -0.003 0.000 0.225 94 S C 1.511 175.880 174.600 -0.386 0.000 1.030 94 S CA 1.001 59.004 58.200 -0.329 0.000 0.999 94 S CB -0.322 62.650 63.200 -0.381 0.000 0.844 94 S HN 0.621 nan 8.310 nan 0.000 0.459 95 H N 0.606 119.479 119.070 -0.328 0.000 2.299 95 H HA 0.091 4.646 4.556 -0.002 0.000 0.302 95 H C 2.192 176.899 175.328 -1.036 0.000 1.078 95 H CA 1.857 57.505 56.048 -0.666 0.000 1.323 95 H CB -0.669 28.744 29.762 -0.583 0.000 1.381 95 H HN 0.484 nan 8.280 nan 0.000 0.498 96 M N 0.731 120.060 119.600 -0.452 0.000 2.159 96 M HA -0.111 4.367 4.480 -0.003 0.000 0.263 96 M C 2.014 178.299 176.300 -0.025 0.000 1.063 96 M CA 1.411 56.593 55.300 -0.197 0.000 1.110 96 M CB -0.465 32.129 32.600 -0.010 0.000 1.374 96 M HN 0.054 nan 8.290 nan 0.000 0.411 97 T N 0.189 114.661 114.554 -0.137 0.000 2.708 97 T HA -0.196 4.152 4.350 -0.003 0.000 0.266 97 T C 1.692 176.396 174.700 0.006 0.000 1.037 97 T CA 1.795 63.796 62.100 -0.164 0.000 1.146 97 T CB -0.356 68.262 68.868 -0.416 0.000 0.865 97 T HN 0.607 nan 8.240 nan 0.000 0.435 98 E N 0.380 120.538 120.200 -0.070 0.000 2.077 98 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 98 E C 1.938 178.679 176.600 0.236 0.000 0.989 98 E CA 1.032 57.458 56.400 0.043 0.000 0.800 98 E CB -0.276 29.429 29.700 0.008 0.000 0.746 98 E HN 0.638 nan 8.360 nan 0.000 0.452 99 F N 0.763 120.795 119.950 0.136 0.000 2.095 99 F HA -0.221 4.304 4.527 -0.002 0.000 0.298 99 F C 2.418 178.269 175.800 0.085 0.000 1.104 99 F CA 0.493 58.570 58.000 0.129 0.000 1.232 99 F CB -0.123 39.040 39.000 0.272 0.000 0.987 99 F HN 0.073 nan 8.300 nan 0.000 0.475 100 L N -0.389 121.061 121.223 0.379 0.000 2.313 100 L HA -0.144 4.195 4.340 -0.003 0.000 0.214 100 L C 1.856 178.814 176.870 0.146 0.000 1.119 100 L CA 0.417 55.401 54.840 0.240 0.000 0.809 100 L CB -0.620 41.590 42.059 0.252 0.000 0.933 100 L HN 0.140 nan 8.230 nan 0.000 0.449 101 N N 0.584 119.409 118.700 0.209 0.000 2.171 101 N HA -0.119 4.619 4.740 -0.003 0.000 0.184 101 N C 1.746 177.300 175.510 0.074 0.000 1.021 101 N CA 1.198 54.331 53.050 0.140 0.000 0.854 101 N CB 0.049 38.621 38.487 0.142 0.000 0.994 101 N HN 0.338 nan 8.380 nan 0.000 0.426 102 K N -0.300 120.148 120.400 0.081 0.000 2.166 102 K HA 0.080 4.398 4.320 -0.003 0.000 0.201 102 K C 0.216 176.810 176.600 -0.010 0.000 1.052 102 K CA 0.538 56.849 56.287 0.041 0.000 0.969 102 K CB 0.151 32.689 32.500 0.063 0.000 0.761 102 K HN 0.105 nan 8.250 nan 0.000 0.459 103 L N -2.124 119.067 121.223 -0.053 0.000 2.303 103 L HA 0.568 4.906 4.340 -0.003 0.000 0.256 103 L C -1.279 175.461 176.870 -0.216 0.000 1.034 103 L CA -1.066 53.685 54.840 -0.149 0.000 0.832 103 L CB 1.027 42.946 42.059 -0.234 0.000 1.403 103 L HN -0.252 nan 8.230 nan 0.000 0.419 104 D N 0.434 120.678 120.400 -0.261 0.000 2.185 104 D HA 0.462 5.101 4.640 -0.003 0.000 0.247 104 D C -1.220 174.850 176.300 -0.384 0.000 1.027 104 D CA 0.270 54.093 54.000 -0.296 0.000 0.861 104 D CB 1.803 42.393 40.800 -0.350 0.000 1.202 104 D HN 0.390 nan 8.370 nan 0.000 0.453 105 F N 1.347 121.260 119.950 -0.061 0.000 2.405 105 F HA 0.240 4.765 4.527 -0.003 0.000 0.355 105 F C 0.242 175.976 175.800 -0.109 0.000 1.121 105 F CA -0.815 57.178 58.000 -0.011 0.000 1.112 105 F CB 0.678 39.778 39.000 0.166 0.000 1.126 105 F HN 0.185 nan 8.300 nan 0.000 0.481 106 Y N 3.103 123.524 120.300 0.200 0.000 2.452 106 Y HA 0.413 4.962 4.550 -0.003 0.000 0.348 106 Y C -0.148 175.609 175.900 -0.239 0.000 0.985 106 Y CA -0.754 57.361 58.100 0.025 0.000 1.214 106 Y CB 0.790 39.328 38.460 0.131 0.000 1.136 106 Y HN 0.187 nan 8.280 nan 0.000 0.523 107 V N 6.385 126.295 119.914 -0.007 0.000 2.347 107 V HA 0.225 4.344 4.120 -0.003 0.000 0.280 107 V C -0.283 175.761 176.094 -0.083 0.000 1.021 107 V CA -0.869 61.369 62.300 -0.104 0.000 0.847 107 V CB 1.618 33.457 31.823 0.027 0.000 0.990 107 V HN 0.619 nan 8.190 nan 0.000 0.444 108 L N 8.618 129.741 121.223 -0.166 0.000 2.283 108 L HA 0.439 4.778 4.340 -0.003 0.000 0.281 108 L C -1.244 175.669 176.870 0.071 0.000 1.033 108 L CA -1.802 53.026 54.840 -0.021 0.000 0.848 108 L CB 2.230 44.285 42.059 -0.007 0.000 1.226 108 L HN 0.440 nan 8.230 nan 0.000 0.429 109 P HA -0.072 nan 4.420 nan 0.000 0.217 109 P C -0.015 177.368 177.300 0.139 0.000 1.151 109 P CA 0.820 64.038 63.100 0.198 0.000 0.828 109 P CB 0.495 32.409 31.700 0.357 0.000 0.788 110 V N 0.668 120.685 119.914 0.171 0.000 2.610 110 V HA 0.110 4.229 4.120 -0.003 0.000 0.298 110 V C 0.945 177.031 176.094 -0.013 0.000 1.067 110 V CA -0.440 61.885 62.300 0.042 0.000 0.894 110 V CB 1.861 33.753 31.823 0.115 0.000 1.015 110 V HN -0.149 nan 8.190 nan 0.000 0.432 111 L N 3.935 125.129 121.223 -0.047 0.000 2.084 111 L HA 0.313 4.651 4.340 -0.003 0.000 0.202 111 L C 1.373 178.160 176.870 -0.137 0.000 1.074 111 L CA 1.753 56.540 54.840 -0.088 0.000 0.757 111 L CB -0.180 41.781 42.059 -0.162 0.000 0.918 111 L HN 0.725 nan 8.230 nan 0.000 0.444 112 N N 0.312 118.951 118.700 -0.102 0.000 3.188 112 N HA 0.101 4.839 4.740 -0.003 0.000 0.279 112 N C 0.979 176.502 175.510 0.022 0.000 1.213 112 N CA 0.177 53.210 53.050 -0.028 0.000 1.138 112 N CB -0.367 38.153 38.487 0.056 0.000 1.417 112 N HN 0.391 nan 8.380 nan 0.000 0.526 113 I N -0.019 120.460 120.570 -0.152 0.000 2.252 113 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 113 I C 1.277 177.333 176.117 -0.102 0.000 1.102 113 I CA 0.856 61.965 61.300 -0.317 0.000 1.385 113 I CB 0.037 37.512 38.000 -0.875 0.000 1.064 113 I HN 0.265 nan 8.210 nan 0.000 0.414 114 D N 1.028 121.400 120.400 -0.047 0.000 2.117 114 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 114 D C 2.242 178.630 176.300 0.146 0.000 0.987 114 D CA 1.646 55.668 54.000 0.037 0.000 0.829 114 D CB -0.653 40.181 40.800 0.057 0.000 0.961 114 D HN 0.398 nan 8.370 nan 0.000 0.460 115 G N -0.336 108.607 108.800 0.239 0.000 2.418 115 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 115 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 115 G C 1.597 176.803 174.900 0.509 0.000 1.158 115 G CA 0.539 45.901 45.100 0.438 0.000 0.771 115 G HN 0.245 nan 8.290 nan 0.000 0.545 116 Y N 1.400 121.889 120.300 0.314 0.000 2.128 116 Y HA -0.091 4.457 4.550 -0.003 0.000 0.284 116 Y C 2.617 178.735 175.900 0.363 0.000 1.154 116 Y CA 1.205 59.510 58.100 0.342 0.000 1.149 116 Y CB -0.290 38.313 38.460 0.238 0.000 0.976 116 Y HN 0.190 nan 8.280 nan 0.000 0.505 117 I N -1.271 119.431 120.570 0.221 0.000 2.208 117 I HA -0.372 3.796 4.170 -0.003 0.000 0.245 117 I C 2.041 178.280 176.117 0.203 0.000 1.097 117 I CA 1.713 63.095 61.300 0.137 0.000 1.363 117 I CB -0.604 37.471 38.000 0.124 0.000 1.051 117 I HN 0.211 nan 8.210 nan 0.000 0.413 118 Y N 1.816 122.164 120.300 0.081 0.000 2.274 118 Y HA -0.271 4.277 4.550 -0.003 0.000 0.290 118 Y C 2.896 178.856 175.900 0.100 0.000 1.145 118 Y CA 1.916 60.017 58.100 0.002 0.000 1.203 118 Y CB -0.457 37.863 38.460 -0.233 0.000 0.984 118 Y HN 0.313 nan 8.280 nan 0.000 0.533 119 T N -4.255 110.475 114.554 0.293 0.000 3.035 119 T HA -0.182 4.167 4.350 -0.003 0.000 0.268 119 T C 1.505 176.318 174.700 0.189 0.000 1.109 119 T CA 1.049 63.311 62.100 0.270 0.000 1.119 119 T CB -0.645 68.522 68.868 0.499 0.000 0.900 119 T HN 0.425 nan 8.240 nan 0.000 0.503 120 W N 2.130 123.449 121.300 0.031 0.000 2.576 120 W HA 0.155 4.813 4.660 -0.003 0.000 0.275 120 W C 2.852 179.345 176.519 -0.044 0.000 1.241 120 W CA 1.070 58.416 57.345 0.000 0.000 1.328 120 W CB -0.142 29.219 29.460 -0.165 0.000 1.092 120 W HN 0.439 nan 8.180 nan 0.000 0.586 121 T N -3.884 110.722 114.554 0.086 0.000 3.039 121 T HA 0.159 4.507 4.350 -0.003 0.000 0.250 121 T C 1.586 176.178 174.700 -0.180 0.000 1.052 121 T CA 0.679 62.764 62.100 -0.025 0.000 1.125 121 T CB 0.207 69.057 68.868 -0.031 0.000 0.908 121 T HN -0.208 nan 8.240 nan 0.000 0.473 122 K N 0.126 120.294 120.400 -0.386 0.000 2.703 122 K HA 0.292 4.611 4.320 -0.003 0.000 0.196 122 K C -0.211 176.168 176.600 -0.368 0.000 1.457 122 K CA 0.130 56.112 56.287 -0.510 0.000 1.115 122 K CB 0.450 32.310 32.500 -1.066 0.000 1.661 122 K HN 0.230 nan 8.250 nan 0.000 0.552 123 N N 1.226 119.707 118.700 -0.364 0.000 2.594 123 N HA 0.105 4.843 4.740 -0.003 0.000 0.280 123 N C 0.213 175.752 175.510 0.048 0.000 1.156 123 N CA 0.062 53.073 53.050 -0.064 0.000 0.831 123 N CB 1.560 40.135 38.487 0.147 0.000 1.379 123 N HN -0.163 nan 8.380 nan 0.000 0.536 124 R N 2.978 123.453 120.500 -0.042 0.000 2.193 124 R HA 0.136 4.475 4.340 -0.003 0.000 0.229 124 R C 0.972 177.211 176.300 -0.103 0.000 1.110 124 R CA 1.564 57.580 56.100 -0.140 0.000 0.988 124 R CB 0.038 30.168 30.300 -0.283 0.000 0.871 124 R HN 0.533 nan 8.270 nan 0.000 0.458 125 M N -0.529 119.075 119.600 0.007 0.000 2.419 125 M HA 0.083 4.561 4.480 -0.003 0.000 0.252 125 M C -0.365 175.971 176.300 0.060 0.000 1.143 125 M CA -0.346 54.946 55.300 -0.014 0.000 0.985 125 M CB -0.535 32.069 32.600 0.007 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 1.880 123.202 121.300 0.038 0.000 2.170 126 W HA -0.021 4.637 4.660 -0.003 0.000 0.342 126 W C 1.052 177.607 176.519 0.060 0.000 1.294 126 W CA 0.765 58.174 57.345 0.108 0.000 1.246 126 W CB 0.770 30.400 29.460 0.284 0.000 1.156 126 W HN 0.319 nan 8.180 nan 0.000 0.572 127 R N 2.597 122.705 120.500 -0.654 0.000 2.302 127 R HA 0.098 4.436 4.340 -0.003 0.000 0.187 127 R C 0.540 176.708 176.300 -0.220 0.000 0.904 127 R CA 0.112 55.992 56.100 -0.367 0.000 1.105 127 R CB 0.190 30.226 30.300 -0.439 0.000 1.239 127 R HN 0.314 nan 8.270 nan 0.000 0.620 128 K N 0.939 121.002 120.400 -0.562 0.000 2.273 128 K HA 0.115 4.433 4.320 -0.003 0.000 0.240 128 K C 0.357 177.112 176.600 0.259 0.000 1.056 128 K CA 0.239 56.463 56.287 -0.104 0.000 0.910 128 K CB 0.545 32.942 32.500 -0.172 0.000 1.196 128 K HN 0.191 nan 8.250 nan 0.000 0.509 129 T N -0.968 113.724 114.554 0.231 0.000 2.715 129 T HA 0.155 4.503 4.350 -0.003 0.000 0.320 129 T C 0.782 175.656 174.700 0.291 0.000 1.046 129 T CA -0.381 61.852 62.100 0.221 0.000 0.983 129 T CB 0.453 69.361 68.868 0.066 0.000 1.183 129 T HN 0.348 nan 8.240 nan 0.000 0.522 130 R N 0.458 121.004 120.500 0.076 0.000 2.629 130 R HA 0.264 4.602 4.340 -0.003 0.000 0.386 130 R C 0.480 176.609 176.300 -0.285 0.000 1.071 130 R CA -0.239 55.813 56.100 -0.080 0.000 1.104 130 R CB -0.179 30.036 30.300 -0.142 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N 0.325 115.722 115.700 -0.505 0.000 2.592 131 S HA 0.206 4.674 4.470 -0.003 0.000 0.271 131 S C 0.753 174.926 174.600 -0.712 0.000 1.326 131 S CA -0.483 56.924 58.200 -1.322 0.000 1.024 131 S CB 1.216 63.796 63.200 -1.034 0.000 0.921 131 S HN 0.265 nan 8.310 nan 0.000 0.527 132 T N 0.605 114.739 114.554 -0.701 0.000 2.849 132 T HA 0.409 4.757 4.350 -0.003 0.000 0.284 132 T C -0.413 174.215 174.700 -0.120 0.000 1.004 132 T CA -0.910 61.066 62.100 -0.206 0.000 1.021 132 T CB 0.087 68.952 68.868 -0.005 0.000 1.013 132 T HN 0.692 nan 8.240 nan 0.000 0.527 133 N N 0.395 119.066 118.700 -0.048 0.000 2.296 133 N HA 0.496 5.235 4.740 -0.003 0.000 0.294 133 N C -0.617 174.892 175.510 -0.003 0.000 1.033 133 N CA -0.567 52.475 53.050 -0.013 0.000 0.839 133 N CB 2.100 40.563 38.487 -0.041 0.000 1.395 133 N HN 0.994 nan 8.380 nan 0.000 0.479 134 A N 0.436 123.268 122.820 0.019 0.000 2.511 134 A HA 0.463 4.781 4.320 -0.003 0.000 0.242 134 A C 1.336 178.922 177.584 0.003 0.000 1.069 134 A CA 0.989 53.037 52.037 0.019 0.000 0.763 134 A CB -0.435 18.583 19.000 0.030 0.000 1.001 134 A HN 1.008 nan 8.150 nan 0.000 0.498 135 G N 0.551 109.352 108.800 0.002 0.000 2.179 135 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.260 135 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.260 135 G C 0.428 175.319 174.900 -0.016 0.000 0.977 135 G CA 1.060 46.157 45.100 -0.005 0.000 0.641 135 G HN 2.041 nan 8.290 nan 0.000 0.533 136 T N -1.863 112.679 114.554 -0.021 0.000 2.821 136 T HA 0.582 4.930 4.350 -0.003 0.000 0.306 136 T C 1.371 176.057 174.700 -0.023 0.000 1.313 136 T CA 1.140 63.222 62.100 -0.030 0.000 1.012 136 T CB 1.067 69.901 68.868 -0.057 0.000 1.298 136 T HN 0.829 nan 8.240 nan 0.000 0.502 137 T N -0.579 113.964 114.554 -0.019 0.000 3.081 137 T HA 0.184 4.532 4.350 -0.003 0.000 0.255 137 T C 1.082 175.775 174.700 -0.013 0.000 1.113 137 T CA 0.042 62.135 62.100 -0.011 0.000 1.082 137 T CB -0.766 68.100 68.868 -0.003 0.000 0.939 137 T HN 0.576 nan 8.240 nan 0.000 0.506 138 c N 2.834 121.421 118.600 -0.022 0.000 2.662 138 c HA 0.437 5.005 4.570 -0.003 0.000 0.420 138 c C 0.551 174.638 174.090 -0.005 0.000 1.314 138 c CA -1.023 55.300 56.329 -0.009 0.000 1.963 138 c CB -0.936 41.544 42.510 -0.049 0.000 2.686 138 c HN 0.472 nan 8.230 nan 0.000 0.609 139 I N 2.885 123.494 120.570 0.065 0.000 2.441 139 I HA 0.659 4.827 4.170 -0.003 0.000 0.295 139 I C 0.605 176.842 176.117 0.200 0.000 0.994 139 I CA 0.673 62.012 61.300 0.065 0.000 1.144 139 I CB 0.561 38.544 38.000 -0.028 0.000 1.314 139 I HN 1.032 nan 8.210 nan 0.000 0.445 140 G N 4.274 113.141 108.800 0.112 0.000 2.675 140 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.686 140 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.686 140 G C -0.694 174.324 174.900 0.198 0.000 1.215 140 G CA -0.951 44.254 45.100 0.176 0.000 0.777 140 G HN 0.640 nan 8.290 nan 0.000 0.638 141 T N 1.194 115.840 114.554 0.154 0.000 2.885 141 T HA 0.533 4.882 4.350 -0.003 0.000 0.285 141 T C -0.459 174.301 174.700 0.100 0.000 1.019 141 T CA -0.374 61.815 62.100 0.148 0.000 1.010 141 T CB 1.831 70.710 68.868 0.018 0.000 1.022 141 T HN 0.729 nan 8.240 nan 0.000 0.466 142 D N 3.335 123.796 120.400 0.103 0.000 2.338 142 D HA 0.161 4.799 4.640 -0.003 0.000 0.255 142 D C -1.168 175.259 176.300 0.212 0.000 1.237 142 D CA -2.204 51.898 54.000 0.170 0.000 0.883 142 D CB 1.349 42.248 40.800 0.165 0.000 1.087 142 D HN 0.099 nan 8.370 nan 0.000 0.485 143 P HA -0.131 nan 4.420 nan 0.000 0.220 143 P C 0.725 178.333 177.300 0.513 0.000 1.148 143 P CA 0.668 63.893 63.100 0.207 0.000 0.803 143 P CB 0.392 32.077 31.700 -0.025 0.000 0.782 144 N N -0.421 118.629 118.700 0.584 0.000 2.370 144 N HA 0.009 4.747 4.740 -0.003 0.000 0.198 144 N C 0.950 176.698 175.510 0.396 0.000 1.156 144 N CA 0.122 53.505 53.050 0.555 0.000 0.839 144 N CB -0.215 38.526 38.487 0.422 0.000 0.989 144 N HN -0.114 nan 8.380 nan 0.000 0.468 145 R N -0.875 119.827 120.500 0.338 0.000 2.535 145 R HA 0.231 4.569 4.340 -0.003 0.000 0.323 145 R C 0.430 176.888 176.300 0.263 0.000 0.979 145 R CA -0.069 56.164 56.100 0.223 0.000 1.120 145 R CB -0.305 30.055 30.300 0.099 0.000 1.306 145 R HN 0.267 nan 8.270 nan 0.000 0.540 146 N N -0.003 118.885 118.700 0.314 0.000 2.205 146 N HA 0.106 4.845 4.740 -0.003 0.000 0.201 146 N C -0.651 174.837 175.510 -0.036 0.000 1.128 146 N CA -0.032 53.120 53.050 0.169 0.000 0.867 146 N CB 0.448 38.910 38.487 -0.041 0.000 0.996 146 N HN -0.108 nan 8.380 nan 0.000 0.503 147 F N 0.752 120.756 119.950 0.089 0.000 2.378 147 F HA 0.192 4.718 4.527 -0.003 0.000 0.325 147 F C 1.043 176.840 175.800 -0.005 0.000 1.097 147 F CA -0.825 57.111 58.000 -0.107 0.000 1.079 147 F CB 0.748 39.670 39.000 -0.129 0.000 1.240 147 F HN -0.151 nan 8.300 nan 0.000 0.519 148 D N 2.272 122.682 120.400 0.016 0.000 2.767 148 D HA 0.310 4.949 4.640 -0.003 0.000 0.231 148 D C -0.872 175.584 176.300 0.260 0.000 1.105 148 D CA 0.277 54.340 54.000 0.105 0.000 1.024 148 D CB -0.339 40.492 40.800 0.051 0.000 1.123 148 D HN 0.511 nan 8.370 nan 0.000 0.470 149 A N 0.381 123.308 122.820 0.178 0.000 2.522 149 A HA 0.568 4.887 4.320 -0.003 0.000 0.285 149 A C 0.997 178.285 177.584 -0.494 0.000 1.198 149 A CA -0.258 51.695 52.037 -0.140 0.000 0.742 149 A CB 0.820 19.859 19.000 0.064 0.000 1.176 149 A HN 0.286 nan 8.150 nan 0.000 0.444 150 G N 1.136 109.569 108.800 -0.612 0.000 2.341 150 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.292 150 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.292 150 G C 0.274 175.159 174.900 -0.025 0.000 1.021 150 G CA 0.670 45.575 45.100 -0.326 0.000 0.905 150 G HN 1.663 nan 8.290 nan 0.000 0.508 151 W N -0.982 120.251 121.300 -0.112 0.000 2.435 151 W HA 0.269 4.927 4.660 -0.003 0.000 0.337 151 W C 1.320 177.824 176.519 -0.025 0.000 1.300 151 W CA 0.615 57.930 57.345 -0.050 0.000 1.298 151 W CB -0.091 29.336 29.460 -0.056 0.000 1.217 151 W HN 0.919 nan 8.180 nan 0.000 0.565 152 c N 5.066 123.186 118.600 -0.799 0.000 4.259 152 c HA -0.306 4.262 4.570 -0.003 0.000 0.294 152 c C 2.050 175.906 174.090 -0.389 0.000 1.459 152 c CA 1.982 57.815 56.329 -0.826 0.000 2.016 152 c CB -2.548 39.023 42.510 -1.564 0.000 1.274 152 c HN 0.927 nan 8.230 nan 0.000 0.792 153 T N -4.480 109.962 114.554 -0.187 0.000 3.051 153 T HA 0.322 4.671 4.350 -0.003 0.000 0.255 153 T C 0.544 175.218 174.700 -0.043 0.000 1.085 153 T CA 1.216 63.270 62.100 -0.075 0.000 1.109 153 T CB 0.501 69.373 68.868 0.006 0.000 0.921 153 T HN 0.859 nan 8.240 nan 0.000 0.488 154 T N -0.973 113.556 114.554 -0.042 0.000 2.957 154 T HA 0.475 4.823 4.350 -0.003 0.000 0.336 154 T C 0.547 175.237 174.700 -0.016 0.000 1.462 154 T CA 0.405 62.494 62.100 -0.018 0.000 1.073 154 T CB 0.876 69.750 68.868 0.011 0.000 1.319 154 T HN 0.882 nan 8.240 nan 0.000 0.485 155 G N 1.564 110.353 108.800 -0.018 0.000 2.166 155 G HA2 0.123 4.082 3.960 -0.003 0.000 0.260 155 G HA3 0.123 4.082 3.960 -0.003 0.000 0.260 155 G C 0.236 175.124 174.900 -0.021 0.000 0.986 155 G CA 0.413 45.508 45.100 -0.009 0.000 0.683 155 G HN 1.466 nan 8.290 nan 0.000 0.527 156 A N -1.005 121.781 122.820 -0.057 0.000 2.435 156 A HA 0.905 5.224 4.320 -0.003 0.000 0.304 156 A C 0.026 177.562 177.584 -0.080 0.000 1.064 156 A CA 0.573 52.563 52.037 -0.079 0.000 0.727 156 A CB 1.790 20.693 19.000 -0.162 0.000 1.284 156 A HN 1.499 nan 8.150 nan 0.000 0.415 157 S N -0.378 115.302 115.700 -0.033 0.000 2.565 157 S HA 0.508 4.976 4.470 -0.003 0.000 0.290 157 S C 1.044 175.698 174.600 0.090 0.000 1.150 157 S CA 0.296 58.504 58.200 0.012 0.000 1.058 157 S CB 0.910 64.131 63.200 0.036 0.000 1.032 157 S HN 1.310 nan 8.310 nan 0.000 0.510 158 T N 0.036 114.638 114.554 0.080 0.000 3.122 158 T HA 0.211 4.560 4.350 -0.003 0.000 0.250 158 T C 0.009 174.829 174.700 0.201 0.000 1.067 158 T CA -0.265 61.942 62.100 0.178 0.000 0.966 158 T CB -0.153 68.748 68.868 0.056 0.000 1.002 158 T HN 0.474 nan 8.240 nan 0.000 0.542 159 D N 2.538 122.971 120.400 0.054 0.000 2.280 159 D HA 0.270 4.909 4.640 -0.003 0.000 0.236 159 D C -1.616 174.368 176.300 -0.526 0.000 1.082 159 D CA -2.496 51.395 54.000 -0.182 0.000 0.834 159 D CB 2.394 43.134 40.800 -0.101 0.000 1.100 159 D HN -0.030 nan 8.370 nan 0.000 0.486 160 P HA -0.064 nan 4.420 nan 0.000 0.225 160 P C 1.035 178.089 177.300 -0.410 0.000 1.148 160 P CA 0.494 62.904 63.100 -1.149 0.000 0.779 160 P CB 0.151 31.373 31.700 -0.797 0.000 0.780 161 c N -0.720 117.726 118.600 -0.257 0.000 2.626 161 c HA 0.164 4.732 4.570 -0.003 0.000 0.266 161 c C 0.775 174.814 174.090 -0.086 0.000 1.317 161 c CA -0.083 56.175 56.329 -0.119 0.000 1.716 161 c CB -1.415 41.044 42.510 -0.085 0.000 1.819 161 c HN 0.195 nan 8.230 nan 0.000 0.578 162 D N 0.589 120.934 120.400 -0.092 0.000 2.229 162 D HA 0.149 4.787 4.640 -0.003 0.000 0.249 162 D C 0.977 177.251 176.300 -0.044 0.000 1.027 162 D CA -0.357 53.612 54.000 -0.053 0.000 0.923 162 D CB 0.583 41.366 40.800 -0.029 0.000 1.174 162 D HN 0.090 nan 8.370 nan 0.000 0.443 163 E N -0.159 119.993 120.200 -0.079 0.000 2.268 163 E HA -0.076 4.273 4.350 -0.003 0.000 0.195 163 E C 0.966 177.530 176.600 -0.060 0.000 0.995 163 E CA 0.928 57.252 56.400 -0.126 0.000 0.836 163 E CB 0.010 29.620 29.700 -0.150 0.000 0.763 163 E HN 0.523 nan 8.360 nan 0.000 0.491 164 T N -2.083 112.467 114.554 -0.006 0.000 3.215 164 T HA 0.046 4.395 4.350 -0.003 0.000 0.271 164 T C 0.292 175.041 174.700 0.081 0.000 1.012 164 T CA -0.672 61.446 62.100 0.030 0.000 0.899 164 T CB -0.614 68.255 68.868 0.001 0.000 1.089 164 T HN -0.078 nan 8.240 nan 0.000 0.552 165 Y N 2.507 122.786 120.300 -0.035 0.000 2.805 165 Y HA 0.174 4.722 4.550 -0.003 0.000 0.331 165 Y C 1.541 177.450 175.900 0.015 0.000 1.241 165 Y CA -1.517 56.570 58.100 -0.022 0.000 1.546 165 Y CB 0.256 38.707 38.460 -0.016 0.000 1.248 165 Y HN 0.542 nan 8.280 nan 0.000 0.559 166 c N 4.068 122.424 118.600 -0.407 0.000 2.626 166 c HA 0.672 5.240 4.570 -0.003 0.000 0.266 166 c C 1.041 174.946 174.090 -0.308 0.000 1.317 166 c CA 0.010 56.141 56.329 -0.329 0.000 1.716 166 c CB -1.522 40.690 42.510 -0.498 0.000 1.819 166 c HN 1.409 nan 8.230 nan 0.000 0.578 167 G N 1.000 109.102 108.800 -1.163 0.000 2.661 167 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.685 167 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.685 167 G C 0.466 175.246 174.900 -0.201 0.000 1.298 167 G CA 0.246 44.915 45.100 -0.719 0.000 0.855 167 G HN 1.196 nan 8.290 nan 0.000 0.560 168 S N -0.597 115.121 115.700 0.030 0.000 2.481 168 S HA 0.548 5.016 4.470 -0.003 0.000 0.231 168 S C 1.113 175.755 174.600 0.070 0.000 0.996 168 S CA 1.816 60.106 58.200 0.150 0.000 0.942 168 S CB 0.063 63.324 63.200 0.101 0.000 0.768 168 S HN 2.534 nan 8.310 nan 0.000 0.520 169 A N -0.075 122.669 122.820 -0.127 0.000 2.569 169 A HA 0.715 5.033 4.320 -0.003 0.000 0.292 169 A C -0.542 176.503 177.584 -0.897 0.000 1.032 169 A CA -0.564 51.046 52.037 -0.711 0.000 0.669 169 A CB -0.060 18.664 19.000 -0.461 0.000 1.290 169 A HN 1.086 nan 8.150 nan 0.000 0.422 170 A N 0.526 122.429 122.820 -1.527 0.000 2.540 170 A HA 0.485 4.803 4.320 -0.003 0.000 0.239 170 A C 0.729 177.956 177.584 -0.595 0.000 1.061 170 A CA 1.238 52.648 52.037 -1.043 0.000 0.758 170 A CB -0.746 17.715 19.000 -0.898 0.000 0.991 170 A HN 1.540 nan 8.150 nan 0.000 0.502 171 E N 0.833 120.717 120.200 -0.526 0.000 2.791 171 E HA -0.262 4.087 4.350 -0.003 0.000 0.271 171 E C 1.245 177.646 176.600 -0.332 0.000 1.044 171 E CA 0.739 56.848 56.400 -0.484 0.000 0.814 171 E CB -2.050 27.373 29.700 -0.462 0.000 1.400 171 E HN 1.072 nan 8.360 nan 0.000 0.423 172 S N -0.444 115.082 115.700 -0.289 0.000 2.419 172 S HA -0.133 4.335 4.470 -0.003 0.000 0.233 172 S C 0.834 175.353 174.600 -0.135 0.000 1.016 172 S CA 0.705 58.793 58.200 -0.186 0.000 0.974 172 S CB 0.175 63.287 63.200 -0.147 0.000 0.786 172 S HN 0.195 nan 8.310 nan 0.000 0.492 173 E N 1.687 121.789 120.200 -0.164 0.000 2.313 173 E HA 0.272 4.620 4.350 -0.003 0.000 0.276 173 E C 0.564 177.094 176.600 -0.117 0.000 1.031 173 E CA -0.219 56.111 56.400 -0.115 0.000 0.857 173 E CB 0.897 30.518 29.700 -0.131 0.000 1.040 173 E HN 0.390 nan 8.360 nan 0.000 0.408 174 K N 1.888 122.264 120.400 -0.040 0.000 2.152 174 K HA -0.207 4.112 4.320 -0.003 0.000 0.206 174 K C 1.381 177.933 176.600 -0.079 0.000 1.048 174 K CA 1.456 57.717 56.287 -0.044 0.000 0.933 174 K CB 0.152 32.656 32.500 0.007 0.000 0.721 174 K HN 0.335 nan 8.250 nan 0.000 0.447 175 E N -0.232 119.914 120.200 -0.090 0.000 2.047 175 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 175 E C 2.126 178.637 176.600 -0.150 0.000 0.987 175 E CA 1.858 58.191 56.400 -0.111 0.000 0.799 175 E CB -0.342 29.282 29.700 -0.128 0.000 0.752 175 E HN 0.436 nan 8.360 nan 0.000 0.449 176 T N -0.709 113.698 114.554 -0.246 0.000 2.904 176 T HA -0.097 4.252 4.350 -0.003 0.000 0.267 176 T C 1.877 176.325 174.700 -0.420 0.000 1.059 176 T CA 1.235 63.089 62.100 -0.410 0.000 1.137 176 T CB -0.117 68.283 68.868 -0.780 0.000 0.879 176 T HN -0.035 nan 8.240 nan 0.000 0.467 177 K N 2.354 122.562 120.400 -0.320 0.000 2.063 177 K HA 0.140 4.458 4.320 -0.003 0.000 0.208 177 K C 2.417 178.941 176.600 -0.127 0.000 1.048 177 K CA 1.517 57.660 56.287 -0.241 0.000 0.928 177 K CB -1.017 31.377 32.500 -0.175 0.000 0.713 177 K HN 0.398 nan 8.250 nan 0.000 0.442 178 A N 0.797 123.572 122.820 -0.075 0.000 1.898 178 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 178 A C 2.269 179.899 177.584 0.076 0.000 1.181 178 A CA 1.529 53.569 52.037 0.005 0.000 0.620 178 A CB -0.711 18.290 19.000 0.002 0.000 0.819 178 A HN 0.425 nan 8.150 nan 0.000 0.442 179 L N -0.788 120.480 121.223 0.075 0.000 2.056 179 L HA -0.093 4.245 4.340 -0.003 0.000 0.207 179 L C 2.783 179.740 176.870 0.146 0.000 1.078 179 L CA 1.457 56.404 54.840 0.178 0.000 0.749 179 L CB -0.331 41.896 42.059 0.280 0.000 0.901 179 L HN 0.372 nan 8.230 nan 0.000 0.433 180 A N -0.561 122.266 122.820 0.012 0.000 1.898 180 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 180 A C 1.876 179.525 177.584 0.109 0.000 1.181 180 A CA 1.866 53.844 52.037 -0.098 0.000 0.620 180 A CB -0.670 18.025 19.000 -0.507 0.000 0.819 180 A HN 0.481 nan 8.150 nan 0.000 0.442 181 D N -1.133 119.301 120.400 0.056 0.000 2.117 181 D HA -0.133 4.506 4.640 -0.003 0.000 0.197 181 D C 1.584 177.941 176.300 0.096 0.000 0.987 181 D CA 1.199 55.241 54.000 0.070 0.000 0.829 181 D CB -0.386 40.441 40.800 0.046 0.000 0.961 181 D HN 0.467 nan 8.370 nan 0.000 0.460 182 F N 1.067 121.028 119.950 0.018 0.000 2.113 182 F HA -0.081 4.444 4.527 -0.003 0.000 0.297 182 F C 2.160 177.948 175.800 -0.020 0.000 1.103 182 F CA 1.106 59.107 58.000 0.002 0.000 1.248 182 F CB -0.138 38.877 39.000 0.025 0.000 0.999 182 F HN -0.113 nan 8.300 nan 0.000 0.475 183 I N -0.004 120.614 120.570 0.080 0.000 2.315 183 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 183 I C 2.419 178.511 176.117 -0.042 0.000 1.117 183 I CA 1.163 62.457 61.300 -0.010 0.000 1.404 183 I CB -0.520 37.538 38.000 0.097 0.000 1.071 183 I HN 0.094 nan 8.210 nan 0.000 0.419 184 R N 0.503 121.041 120.500 0.063 0.000 2.152 184 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 184 R C 1.852 178.110 176.300 -0.070 0.000 1.117 184 R CA 0.876 56.988 56.100 0.019 0.000 0.981 184 R CB -0.300 30.062 30.300 0.103 0.000 0.870 184 R HN 0.372 nan 8.270 nan 0.000 0.451 185 N N 0.605 119.220 118.700 -0.142 0.000 2.494 185 N HA -0.024 4.714 4.740 -0.003 0.000 0.182 185 N C -0.430 174.940 175.510 -0.234 0.000 1.076 185 N CA 0.608 53.547 53.050 -0.186 0.000 0.908 185 N CB 0.246 38.593 38.487 -0.233 0.000 0.967 185 N HN 0.178 nan 8.380 nan 0.000 0.449 186 N N 0.004 118.539 118.700 -0.276 0.000 2.576 186 N HA 0.014 4.752 4.740 -0.003 0.000 0.269 186 N C 0.447 175.906 175.510 -0.085 0.000 1.058 186 N CA 0.086 53.009 53.050 -0.212 0.000 0.860 186 N CB 1.668 39.928 38.487 -0.379 0.000 1.249 186 N HN -0.011 nan 8.380 nan 0.000 0.525 187 S N 0.905 116.593 115.700 -0.020 0.000 2.429 187 S HA -0.365 4.103 4.470 -0.003 0.000 0.279 187 S C 1.470 176.087 174.600 0.028 0.000 1.375 187 S CA 2.373 60.572 58.200 -0.003 0.000 1.469 187 S CB -1.266 61.930 63.200 -0.005 0.000 1.926 187 S HN 0.658 nan 8.310 nan 0.000 0.772 188 S N 0.834 116.566 115.700 0.054 0.000 2.527 188 S HA 0.457 4.926 4.470 -0.003 0.000 0.227 188 S C 0.634 175.317 174.600 0.137 0.000 1.059 188 S CA 0.028 58.285 58.200 0.096 0.000 0.919 188 S CB -0.332 62.948 63.200 0.132 0.000 0.805 188 S HN 0.636 nan 8.310 nan 0.000 0.500 189 I N 2.993 123.657 120.570 0.157 0.000 2.436 189 I HA 0.202 4.370 4.170 -0.003 0.000 0.289 189 I C 0.888 177.110 176.117 0.175 0.000 1.083 189 I CA -0.348 61.084 61.300 0.221 0.000 1.372 189 I CB 0.909 39.060 38.000 0.252 0.000 1.408 189 I HN 0.110 nan 8.210 nan 0.000 0.516 190 K N 5.035 125.557 120.400 0.204 0.000 2.367 190 K HA 0.416 4.735 4.320 -0.003 0.000 0.195 190 K C 0.149 176.940 176.600 0.317 0.000 1.060 190 K CA 0.206 56.623 56.287 0.216 0.000 1.022 190 K CB 0.927 33.540 32.500 0.188 0.000 0.894 190 K HN 0.637 nan 8.250 nan 0.000 0.540 191 A N 0.603 123.621 122.820 0.329 0.000 2.515 191 A HA 0.601 4.919 4.320 -0.003 0.000 0.298 191 A C -2.031 175.822 177.584 0.449 0.000 1.059 191 A CA -0.648 51.630 52.037 0.401 0.000 0.698 191 A CB 1.235 20.468 19.000 0.388 0.000 1.289 191 A HN 0.143 nan 8.150 nan 0.000 0.404 192 Y N 1.810 122.301 120.300 0.319 0.000 2.350 192 Y HA 0.716 5.264 4.550 -0.003 0.000 0.338 192 Y C -1.519 174.601 175.900 0.366 0.000 0.961 192 Y CA -0.905 57.403 58.100 0.346 0.000 1.100 192 Y CB 1.384 39.988 38.460 0.241 0.000 1.179 192 Y HN 0.600 nan 8.280 nan 0.000 0.454 193 L N 6.139 127.220 121.223 -0.237 0.000 2.381 193 L HA 0.555 4.893 4.340 -0.003 0.000 0.274 193 L C -0.473 176.184 176.870 -0.355 0.000 0.988 193 L CA -0.827 53.954 54.840 -0.099 0.000 0.824 193 L CB 2.214 44.302 42.059 0.048 0.000 1.263 193 L HN 0.640 nan 8.230 nan 0.000 0.410 194 T N 4.248 118.703 114.554 -0.165 0.000 2.840 194 T HA 0.591 4.939 4.350 -0.003 0.000 0.287 194 T C -0.596 174.192 174.700 0.147 0.000 0.991 194 T CA -0.450 61.592 62.100 -0.098 0.000 0.964 194 T CB 0.650 69.442 68.868 -0.127 0.000 0.954 194 T HN 0.251 nan 8.240 nan 0.000 0.438 195 I N 6.202 126.827 120.570 0.090 0.000 2.321 195 I HA 0.443 4.611 4.170 -0.003 0.000 0.291 195 I C 0.628 176.800 176.117 0.092 0.000 0.998 195 I CA -0.517 60.865 61.300 0.136 0.000 1.227 195 I CB 0.791 38.836 38.000 0.076 0.000 1.368 195 I HN 0.698 nan 8.210 nan 0.000 0.466 196 H N 3.335 122.495 119.070 0.149 0.000 2.906 196 H HA 0.697 5.252 4.556 -0.003 0.000 0.337 196 H C -0.401 175.069 175.328 0.237 0.000 1.257 196 H CA -0.582 55.586 56.048 0.199 0.000 1.192 196 H CB 2.649 32.514 29.762 0.173 0.000 1.912 196 H HN 0.643 nan 8.280 nan 0.000 0.573 197 S N -0.097 115.866 115.700 0.439 0.000 2.638 197 S HA 0.492 4.960 4.470 -0.003 0.000 0.274 197 S C -1.351 173.493 174.600 0.406 0.000 1.157 197 S CA -0.880 57.549 58.200 0.381 0.000 0.826 197 S CB 1.732 65.178 63.200 0.411 0.000 1.139 197 S HN 0.607 nan 8.310 nan 0.000 0.474 198 Y N -1.279 119.088 120.300 0.111 0.000 2.699 198 Y HA 0.924 5.472 4.550 -0.003 0.000 0.326 198 Y C 0.905 176.771 175.900 -0.056 0.000 1.141 198 Y CA -0.741 57.358 58.100 -0.001 0.000 1.246 198 Y CB 0.897 39.288 38.460 -0.116 0.000 1.426 198 Y HN 0.800 nan 8.280 nan 0.000 0.559 199 S N -2.040 113.661 115.700 0.002 0.000 4.278 199 S HA -0.143 4.326 4.470 -0.003 0.000 0.102 199 S C -0.495 173.970 174.600 -0.226 0.000 0.902 199 S CA 0.054 58.183 58.200 -0.119 0.000 0.932 199 S CB -1.068 61.981 63.200 -0.251 0.000 0.606 199 S HN 0.787 nan 8.310 nan 0.000 0.761 200 Q N 0.176 119.747 119.800 -0.381 0.000 2.455 200 Q HA -0.133 4.205 4.340 -0.003 0.000 0.343 200 Q C -0.690 174.729 176.000 -0.969 0.000 1.458 200 Q CA 1.124 56.286 55.803 -1.069 0.000 0.923 200 Q CB -1.194 27.057 28.738 -0.811 0.000 1.149 200 Q HN 0.649 nan 8.270 nan 0.000 0.357 201 M N 0.861 120.151 119.600 -0.516 0.000 2.550 201 M HA 0.622 5.100 4.480 -0.003 0.000 0.292 201 M C -0.572 175.756 176.300 0.047 0.000 1.221 201 M CA -0.803 54.422 55.300 -0.125 0.000 0.873 201 M CB 2.181 34.695 32.600 -0.144 0.000 1.727 201 M HN 0.162 nan 8.290 nan 0.000 0.459 202 I N 3.281 123.869 120.570 0.029 0.000 2.382 202 I HA 0.453 4.621 4.170 -0.003 0.000 0.286 202 I C -1.129 174.967 176.117 -0.035 0.000 1.002 202 I CA -0.556 60.625 61.300 -0.197 0.000 1.135 202 I CB 1.200 38.964 38.000 -0.392 0.000 1.288 202 I HN 0.473 nan 8.210 nan 0.000 0.448 203 L N 7.179 128.375 121.223 -0.045 0.000 2.325 203 L HA 0.576 4.914 4.340 -0.003 0.000 0.278 203 L C -0.769 176.150 176.870 0.082 0.000 1.023 203 L CA -0.912 53.885 54.840 -0.071 0.000 0.811 203 L CB 1.323 43.285 42.059 -0.162 0.000 1.249 203 L HN 0.486 nan 8.230 nan 0.000 0.431 204 Y N 0.794 121.067 120.300 -0.045 0.000 2.662 204 Y HA 0.781 5.330 4.550 -0.003 0.000 0.335 204 Y C -2.874 172.842 175.900 -0.307 0.000 1.066 204 Y CA -3.583 54.388 58.100 -0.215 0.000 1.116 204 Y CB 0.140 38.426 38.460 -0.290 0.000 1.308 204 Y HN 0.284 nan 8.280 nan 0.000 0.502 205 P HA 0.079 nan 4.420 nan 0.000 0.269 205 P C -1.381 175.661 177.300 -0.431 0.000 1.217 205 P CA 0.451 63.208 63.100 -0.571 0.000 0.783 205 P CB 0.300 31.262 31.700 -1.230 0.000 0.898 206 Y N -0.494 119.644 120.300 -0.269 0.000 2.534 206 Y HA 0.349 4.897 4.550 -0.003 0.000 0.329 206 Y C 1.623 177.331 175.900 -0.322 0.000 1.154 206 Y CA 0.255 58.159 58.100 -0.327 0.000 1.192 206 Y CB 1.579 39.748 38.460 -0.484 0.000 1.275 206 Y HN 0.245 nan 8.280 nan 0.000 0.491 207 S N -0.735 114.918 115.700 -0.079 0.000 2.593 207 S HA -0.041 4.427 4.470 -0.003 0.000 0.235 207 S C 1.004 175.562 174.600 -0.070 0.000 1.059 207 S CA -0.170 57.963 58.200 -0.112 0.000 0.953 207 S CB 0.047 63.210 63.200 -0.062 0.000 0.897 207 S HN 0.758 nan 8.310 nan 0.000 0.507 208 Y N 1.319 121.624 120.300 0.009 0.000 2.490 208 Y HA 0.556 5.104 4.550 -0.003 0.000 0.281 208 Y C 0.078 175.931 175.900 -0.080 0.000 1.174 208 Y CA -0.137 57.954 58.100 -0.015 0.000 1.295 208 Y CB 0.087 38.580 38.460 0.056 0.000 1.062 208 Y HN 0.003 nan 8.280 nan 0.000 0.522 209 D N -1.623 118.484 120.400 -0.489 0.000 2.623 209 D HA 0.137 4.775 4.640 -0.003 0.000 0.241 209 D C -0.784 175.287 176.300 -0.382 0.000 1.241 209 D CA -1.004 52.750 54.000 -0.410 0.000 0.788 209 D CB 0.574 41.062 40.800 -0.520 0.000 1.413 209 D HN -0.025 nan 8.370 nan 0.000 0.429 210 Y N 0.745 120.961 120.300 -0.139 0.000 2.546 210 Y HA 0.040 4.588 4.550 -0.003 0.000 0.287 210 Y C 1.110 176.958 175.900 -0.086 0.000 1.158 210 Y CA 0.144 58.189 58.100 -0.092 0.000 1.307 210 Y CB 0.233 38.657 38.460 -0.061 0.000 1.036 210 Y HN 0.159 nan 8.280 nan 0.000 0.532 211 K N 1.021 121.402 120.400 -0.031 0.000 2.414 211 K HA 0.170 4.488 4.320 -0.003 0.000 0.272 211 K C -0.653 175.990 176.600 0.071 0.000 0.993 211 K CA -0.046 56.216 56.287 -0.042 0.000 0.964 211 K CB 0.679 33.069 32.500 -0.182 0.000 0.925 211 K HN 0.126 nan 8.250 nan 0.000 0.487 212 L N 2.810 124.105 121.223 0.120 0.000 2.360 212 L HA 0.413 4.751 4.340 -0.003 0.000 0.271 212 L C -1.857 175.160 176.870 0.245 0.000 1.057 212 L CA -2.630 52.316 54.840 0.176 0.000 0.803 212 L CB 1.261 43.386 42.059 0.109 0.000 1.207 212 L HN 0.695 nan 8.230 nan 0.000 0.445 213 P HA 0.001 nan 4.420 nan 0.000 0.275 213 P C 0.203 177.564 177.300 0.101 0.000 1.228 213 P CA -0.255 62.867 63.100 0.037 0.000 0.786 213 P CB 0.912 32.298 31.700 -0.522 0.000 0.927 214 E N 3.630 123.942 120.200 0.186 0.000 2.114 214 E HA -0.241 4.108 4.350 -0.003 0.000 0.199 214 E C 0.605 177.245 176.600 0.068 0.000 1.008 214 E CA 1.959 58.431 56.400 0.121 0.000 0.810 214 E CB -0.378 29.393 29.700 0.118 0.000 0.739 214 E HN 0.702 nan 8.360 nan 0.000 0.456 215 N N -0.072 118.660 118.700 0.053 0.000 2.378 215 N HA 0.006 4.745 4.740 -0.003 0.000 0.243 215 N C 1.085 176.551 175.510 -0.073 0.000 1.137 215 N CA 0.185 53.231 53.050 -0.006 0.000 0.862 215 N CB -0.087 38.383 38.487 -0.028 0.000 1.116 215 N HN 0.031 nan 8.380 nan 0.000 0.499 216 N N 1.611 120.279 118.700 -0.053 0.000 2.137 216 N HA -0.256 4.482 4.740 -0.003 0.000 0.190 216 N C 1.778 177.239 175.510 -0.081 0.000 1.017 216 N CA 1.799 54.808 53.050 -0.069 0.000 0.859 216 N CB -0.129 38.388 38.487 0.050 0.000 1.002 216 N HN 0.481 nan 8.380 nan 0.000 0.428 217 A N 0.227 123.033 122.820 -0.023 0.000 1.898 217 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 217 A C 2.166 179.731 177.584 -0.031 0.000 1.181 217 A CA 1.639 53.675 52.037 -0.002 0.000 0.620 217 A CB -0.829 18.186 19.000 0.025 0.000 0.819 217 A HN 0.607 nan 8.150 nan 0.000 0.442 218 E N -0.086 120.092 120.200 -0.036 0.000 2.047 218 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 218 E C 1.945 178.478 176.600 -0.112 0.000 0.987 218 E CA 1.022 57.408 56.400 -0.024 0.000 0.799 218 E CB -0.203 29.526 29.700 0.048 0.000 0.752 218 E HN 0.616 nan 8.360 nan 0.000 0.449 219 L N 1.164 122.248 121.223 -0.232 0.000 2.083 219 L HA -0.182 4.157 4.340 -0.003 0.000 0.209 219 L C 2.688 179.282 176.870 -0.460 0.000 1.083 219 L CA 1.010 55.602 54.840 -0.413 0.000 0.752 219 L CB -0.639 40.872 42.059 -0.914 0.000 0.899 219 L HN 0.312 nan 8.230 nan 0.000 0.433 220 N N 0.283 118.760 118.700 -0.373 0.000 2.142 220 N HA -0.180 4.558 4.740 -0.003 0.000 0.186 220 N C 1.549 177.042 175.510 -0.029 0.000 1.023 220 N CA 1.138 54.186 53.050 -0.004 0.000 0.852 220 N CB 0.046 38.636 38.487 0.171 0.000 0.998 220 N HN 0.348 nan 8.380 nan 0.000 0.424 221 N N 1.286 119.942 118.700 -0.073 0.000 2.188 221 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 221 N C 1.736 177.133 175.510 -0.188 0.000 1.018 221 N CA 0.440 53.435 53.050 -0.091 0.000 0.858 221 N CB -0.480 37.981 38.487 -0.043 0.000 0.989 221 N HN 0.253 nan 8.380 nan 0.000 0.426 222 L N 1.167 122.250 121.223 -0.234 0.000 2.027 222 L HA 0.045 4.383 4.340 -0.003 0.000 0.206 222 L C 2.076 178.740 176.870 -0.344 0.000 1.074 222 L CA 1.517 56.171 54.840 -0.310 0.000 0.745 222 L CB -1.090 40.774 42.059 -0.324 0.000 0.898 222 L HN 0.105 nan 8.230 nan 0.000 0.433 223 A N -0.568 122.061 122.820 -0.319 0.000 1.933 223 A HA -0.258 4.061 4.320 -0.003 0.000 0.218 223 A C 2.450 179.582 177.584 -0.753 0.000 1.175 223 A CA 1.900 53.670 52.037 -0.444 0.000 0.628 223 A CB -0.619 18.331 19.000 -0.083 0.000 0.814 223 A HN 0.515 nan 8.150 nan 0.000 0.444 224 K N -0.255 119.607 120.400 -0.896 0.000 2.057 224 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 224 K C 2.085 178.344 176.600 -0.569 0.000 1.049 224 K CA 1.334 57.023 56.287 -0.997 0.000 0.931 224 K CB -0.326 31.867 32.500 -0.512 0.000 0.714 224 K HN 0.358 nan 8.250 nan 0.000 0.440 225 A N 0.752 123.280 122.820 -0.487 0.000 1.929 225 A HA -0.002 4.316 4.320 -0.003 0.000 0.216 225 A C 2.268 179.361 177.584 -0.818 0.000 1.176 225 A CA 1.551 53.248 52.037 -0.567 0.000 0.628 225 A CB -0.622 18.075 19.000 -0.506 0.000 0.816 225 A HN 0.477 nan 8.150 nan 0.000 0.444 226 A N 0.059 122.442 122.820 -0.729 0.000 1.898 226 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 226 A C 2.299 179.621 177.584 -0.436 0.000 1.181 226 A CA 2.001 53.689 52.037 -0.580 0.000 0.620 226 A CB -1.157 17.606 19.000 -0.395 0.000 0.819 226 A HN 1.125 nan 8.150 nan 0.000 0.442 227 V N -1.517 118.145 119.914 -0.420 0.000 2.548 227 V HA -0.161 3.957 4.120 -0.003 0.000 0.249 227 V C 2.159 178.113 176.094 -0.235 0.000 1.055 227 V CA 2.388 64.503 62.300 -0.307 0.000 1.065 227 V CB -0.856 30.869 31.823 -0.162 0.000 0.681 227 V HN 0.556 nan 8.190 nan 0.000 0.462 228 K N 0.693 120.935 120.400 -0.264 0.000 2.057 228 K HA -0.254 4.065 4.320 -0.003 0.000 0.206 228 K C 2.267 178.752 176.600 -0.191 0.000 1.050 228 K CA 1.966 58.138 56.287 -0.192 0.000 0.935 228 K CB -0.177 32.203 32.500 -0.200 0.000 0.715 228 K HN 0.573 nan 8.250 nan 0.000 0.439 229 E N 1.114 121.150 120.200 -0.273 0.000 2.077 229 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 229 E C 1.959 178.469 176.600 -0.150 0.000 0.989 229 E CA 1.080 57.359 56.400 -0.201 0.000 0.800 229 E CB -0.291 29.261 29.700 -0.247 0.000 0.746 229 E HN 0.391 nan 8.360 nan 0.000 0.452 230 L N -0.254 120.853 121.223 -0.192 0.000 2.079 230 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 230 L C 2.196 178.993 176.870 -0.122 0.000 1.081 230 L CA 1.706 56.436 54.840 -0.184 0.000 0.752 230 L CB -0.365 41.487 42.059 -0.344 0.000 0.896 230 L HN 0.282 nan 8.230 nan 0.000 0.433 231 A N -0.953 121.807 122.820 -0.099 0.000 2.119 231 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 231 A C 2.253 179.812 177.584 -0.040 0.000 1.153 231 A CA 1.471 53.489 52.037 -0.032 0.000 0.692 231 A CB -0.965 18.030 19.000 -0.009 0.000 0.799 231 A HN 0.627 nan 8.150 nan 0.000 0.458 232 T N -2.274 112.237 114.554 -0.072 0.000 2.929 232 T HA -0.107 4.241 4.350 -0.003 0.000 0.271 232 T C 1.631 176.262 174.700 -0.114 0.000 1.085 232 T CA 1.472 63.529 62.100 -0.071 0.000 1.125 232 T CB -0.282 68.547 68.868 -0.066 0.000 0.874 232 T HN 0.175 nan 8.240 nan 0.000 0.494 233 L N -0.658 120.451 121.223 -0.190 0.000 2.084 233 L HA 0.285 4.623 4.340 -0.003 0.000 0.202 233 L C 1.293 177.851 176.870 -0.520 0.000 1.074 233 L CA 1.456 56.035 54.840 -0.436 0.000 0.757 233 L CB -0.242 41.453 42.059 -0.607 0.000 0.918 233 L HN 0.287 nan 8.230 nan 0.000 0.444 234 Y N -1.348 118.961 120.300 0.016 0.000 2.610 234 Y HA 0.496 5.044 4.550 -0.003 0.000 0.254 234 Y C 1.468 177.384 175.900 0.026 0.000 1.110 234 Y CA -0.259 57.854 58.100 0.021 0.000 1.238 234 Y CB 0.269 38.742 38.460 0.022 0.000 1.322 234 Y HN 0.136 nan 8.280 nan 0.000 0.547 235 G N 0.561 109.437 108.800 0.126 0.000 2.143 235 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.249 235 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.249 235 G C 0.167 175.134 174.900 0.112 0.000 0.981 235 G CA 0.331 45.488 45.100 0.095 0.000 0.665 235 G HN 0.219 nan 8.290 nan 0.000 0.528 236 T N 1.855 116.499 114.554 0.150 0.000 2.853 236 T HA 0.389 4.737 4.350 -0.003 0.000 0.298 236 T C 0.487 175.309 174.700 0.204 0.000 0.978 236 T CA 0.352 62.561 62.100 0.182 0.000 1.152 236 T CB 0.978 69.991 68.868 0.241 0.000 0.914 236 T HN 0.274 nan 8.240 nan 0.000 0.539 237 K N 3.242 123.757 120.400 0.191 0.000 2.234 237 K HA 0.319 4.637 4.320 -0.003 0.000 0.277 237 K C -1.009 175.746 176.600 0.258 0.000 1.038 237 K CA -0.529 55.870 56.287 0.188 0.000 0.888 237 K CB 0.971 33.532 32.500 0.102 0.000 1.091 237 K HN 0.498 nan 8.250 nan 0.000 0.467 238 Y N 0.641 120.961 120.300 0.033 0.000 2.457 238 Y HA 0.183 4.731 4.550 -0.003 0.000 0.333 238 Y C 1.034 176.974 175.900 0.067 0.000 1.119 238 Y CA -0.642 57.479 58.100 0.036 0.000 1.143 238 Y CB 1.727 40.197 38.460 0.017 0.000 1.230 238 Y HN 0.588 nan 8.280 nan 0.000 0.469 239 T N -0.136 114.496 114.554 0.131 0.000 2.948 239 T HA 0.780 5.129 4.350 -0.003 0.000 0.285 239 T C -1.250 173.540 174.700 0.149 0.000 1.019 239 T CA -0.609 61.538 62.100 0.078 0.000 1.013 239 T CB 1.729 70.555 68.868 -0.070 0.000 1.117 239 T HN 0.576 nan 8.240 nan 0.000 0.533 240 Y N -2.446 117.837 120.300 -0.029 0.000 2.656 240 Y HA 0.787 5.336 4.550 -0.003 0.000 0.334 240 Y C -0.306 175.558 175.900 -0.060 0.000 1.179 240 Y CA -0.719 57.360 58.100 -0.035 0.000 1.050 240 Y CB 1.004 39.469 38.460 0.009 0.000 1.308 240 Y HN 1.288 nan 8.280 nan 0.000 0.456 241 G N 0.231 109.016 108.800 -0.024 0.000 2.369 241 G HA2 0.355 4.314 3.960 -0.003 0.000 0.293 241 G HA3 0.355 4.314 3.960 -0.003 0.000 0.293 241 G C -3.575 170.791 174.900 -0.889 0.000 1.301 241 G CA -1.164 43.743 45.100 -0.321 0.000 0.913 241 G HN 0.513 nan 8.290 nan 0.000 0.540 242 P HA 0.235 nan 4.420 nan 0.000 0.268 242 P C 1.223 178.250 177.300 -0.454 0.000 1.205 242 P CA 0.760 63.389 63.100 -0.786 0.000 0.771 242 P CB 0.869 32.336 31.700 -0.389 0.000 0.858 243 G N 2.496 111.066 108.800 -0.384 0.000 2.421 243 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.216 243 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.216 243 G C 1.525 176.265 174.900 -0.267 0.000 1.171 243 G CA 0.926 45.845 45.100 -0.302 0.000 0.775 243 G HN 0.548 nan 8.290 nan 0.000 0.543 244 A N 0.535 123.203 122.820 -0.253 0.000 1.908 244 A HA -0.055 4.263 4.320 -0.003 0.000 0.218 244 A C 2.602 180.119 177.584 -0.112 0.000 1.181 244 A CA 2.931 54.799 52.037 -0.281 0.000 0.627 244 A CB -0.877 17.787 19.000 -0.560 0.000 0.818 244 A HN 0.602 nan 8.150 nan 0.000 0.445 245 T N -5.262 109.260 114.554 -0.053 0.000 3.037 245 T HA 0.041 4.389 4.350 -0.003 0.000 0.252 245 T C 1.576 176.237 174.700 -0.064 0.000 1.073 245 T CA 1.365 63.481 62.100 0.027 0.000 1.091 245 T CB -0.201 68.694 68.868 0.045 0.000 0.935 245 T HN 0.238 nan 8.240 nan 0.000 0.488 246 T N 1.106 115.572 114.554 -0.147 0.000 3.014 246 T HA 0.389 4.737 4.350 -0.003 0.000 0.263 246 T C 1.495 176.095 174.700 -0.167 0.000 1.078 246 T CA 0.780 62.776 62.100 -0.173 0.000 1.135 246 T CB 0.013 68.744 68.868 -0.228 0.000 0.895 246 T HN 0.488 nan 8.240 nan 0.000 0.480 247 I N -1.148 119.300 120.570 -0.204 0.000 3.557 247 I HA 0.310 4.479 4.170 -0.003 0.000 0.259 247 I C -1.349 174.701 176.117 -0.111 0.000 1.108 247 I CA -0.446 60.713 61.300 -0.235 0.000 1.536 247 I CB 1.343 39.067 38.000 -0.460 0.000 1.727 247 I HN 0.241 nan 8.210 nan 0.000 0.408 248 Y N -0.150 120.098 120.300 -0.086 0.000 2.765 248 Y HA 0.547 5.095 4.550 -0.003 0.000 0.350 248 Y C -3.182 172.652 175.900 -0.109 0.000 1.196 248 Y CA -2.489 55.568 58.100 -0.073 0.000 1.119 248 Y CB -0.732 37.696 38.460 -0.053 0.000 1.368 248 Y HN -0.110 nan 8.280 nan 0.000 0.463 249 P HA 0.455 nan 4.420 nan 0.000 0.271 249 P C -0.832 176.558 177.300 0.150 0.000 1.216 249 P CA 0.363 63.453 63.100 -0.015 0.000 0.771 249 P CB 1.213 32.836 31.700 -0.128 0.000 0.864 250 A N 2.429 125.299 122.820 0.085 0.000 2.667 250 A HA 0.600 4.918 4.320 -0.003 0.000 0.291 250 A C -0.151 177.510 177.584 0.127 0.000 1.123 250 A CA -0.579 51.540 52.037 0.137 0.000 0.832 250 A CB 0.559 19.670 19.000 0.184 0.000 1.396 250 A HN 0.581 nan 8.150 nan 0.000 0.401 251 A N 0.853 123.744 122.820 0.118 0.000 2.332 251 A HA 0.673 4.991 4.320 -0.003 0.000 0.258 251 A C 1.456 179.130 177.584 0.150 0.000 1.087 251 A CA 0.582 52.718 52.037 0.164 0.000 0.802 251 A CB 0.043 19.097 19.000 0.090 0.000 1.042 251 A HN 2.722 nan 8.150 nan 0.000 0.489 252 G N 0.211 109.132 108.800 0.201 0.000 2.136 252 G HA2 0.070 4.028 3.960 -0.003 0.000 0.242 252 G HA3 0.070 4.028 3.960 -0.003 0.000 0.242 252 G C 0.699 175.810 174.900 0.351 0.000 0.989 252 G CA 0.477 45.751 45.100 0.290 0.000 0.682 252 G HN 1.832 nan 8.290 nan 0.000 0.522 253 G N -0.150 108.809 108.800 0.266 0.000 2.444 253 G HA2 0.589 4.548 3.960 -0.003 0.000 0.268 253 G HA3 0.589 4.548 3.960 -0.003 0.000 0.268 253 G C 1.194 176.112 174.900 0.030 0.000 1.203 253 G CA 0.857 46.057 45.100 0.166 0.000 0.835 253 G HN 1.240 nan 8.290 nan 0.000 0.543 254 S N 0.422 115.946 115.700 -0.294 0.000 2.406 254 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 254 S C 1.702 176.138 174.600 -0.273 0.000 1.020 254 S CA 1.520 59.277 58.200 -0.738 0.000 0.965 254 S CB -0.131 62.502 63.200 -0.945 0.000 0.798 254 S HN 0.689 nan 8.310 nan 0.000 0.488 255 D N 1.864 122.254 120.400 -0.017 0.000 2.123 255 D HA -0.130 4.508 4.640 -0.003 0.000 0.200 255 D C 1.182 177.524 176.300 0.069 0.000 0.976 255 D CA 1.228 55.301 54.000 0.122 0.000 0.831 255 D CB -0.853 40.045 40.800 0.163 0.000 0.974 255 D HN 0.250 nan 8.370 nan 0.000 0.469 256 D N -0.148 120.321 120.400 0.116 0.000 2.117 256 D HA -0.105 4.534 4.640 -0.003 0.000 0.198 256 D C 1.675 178.159 176.300 0.306 0.000 0.982 256 D CA 0.701 54.845 54.000 0.240 0.000 0.828 256 D CB -0.640 40.454 40.800 0.489 0.000 0.967 256 D HN 0.389 nan 8.370 nan 0.000 0.464 257 W N 2.010 123.347 121.300 0.062 0.000 2.354 257 W HA -0.131 4.527 4.660 -0.003 0.000 0.315 257 W C 2.383 178.875 176.519 -0.044 0.000 1.206 257 W CA 2.382 59.746 57.345 0.033 0.000 1.290 257 W CB -0.460 29.021 29.460 0.035 0.000 1.152 257 W HN -0.044 nan 8.180 nan 0.000 0.489 258 A N -0.401 122.327 122.820 -0.153 0.000 1.917 258 A HA -0.313 4.005 4.320 -0.003 0.000 0.219 258 A C 1.934 179.326 177.584 -0.320 0.000 1.182 258 A CA 1.955 53.727 52.037 -0.443 0.000 0.633 258 A CB -1.716 16.975 19.000 -0.515 0.000 0.819 258 A HN 0.627 nan 8.150 nan 0.000 0.448 259 Y N 0.812 120.970 120.300 -0.238 0.000 2.181 259 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 259 Y C 1.457 177.247 175.900 -0.183 0.000 1.146 259 Y CA 2.006 59.984 58.100 -0.204 0.000 1.164 259 Y CB -0.068 38.257 38.460 -0.226 0.000 0.982 259 Y HN 0.324 nan 8.280 nan 0.000 0.515 260 D N -0.407 119.947 120.400 -0.077 0.000 2.363 260 D HA -0.100 4.539 4.640 -0.003 0.000 0.220 260 D C 1.628 177.743 176.300 -0.309 0.000 0.994 260 D CA 0.544 54.481 54.000 -0.104 0.000 0.890 260 D CB -0.019 40.843 40.800 0.104 0.000 0.906 260 D HN 0.467 nan 8.370 nan 0.000 0.530 261 Q N -0.656 118.847 119.800 -0.494 0.000 2.432 261 Q HA 0.111 4.449 4.340 -0.003 0.000 0.205 261 Q C 1.383 177.163 176.000 -0.366 0.000 0.945 261 Q CA 0.775 56.266 55.803 -0.520 0.000 0.924 261 Q CB 0.873 29.136 28.738 -0.791 0.000 1.016 261 Q HN 0.378 nan 8.270 nan 0.000 0.503 262 G N 0.519 109.086 108.800 -0.389 0.000 2.205 262 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.180 262 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.180 262 G C 0.146 174.854 174.900 -0.320 0.000 1.004 262 G CA -0.411 44.485 45.100 -0.341 0.000 0.670 262 G HN 0.264 nan 8.290 nan 0.000 0.496 263 I N 2.034 122.423 120.570 -0.303 0.000 2.329 263 I HA 0.190 4.358 4.170 -0.003 0.000 0.295 263 I C 1.421 177.419 176.117 -0.199 0.000 1.109 263 I CA -0.506 60.698 61.300 -0.160 0.000 1.297 263 I CB 1.008 38.981 38.000 -0.046 0.000 1.433 263 I HN -0.119 nan 8.210 nan 0.000 0.509 264 K N 4.589 124.824 120.400 -0.275 0.000 2.366 264 K HA -0.007 4.312 4.320 -0.003 0.000 0.198 264 K C -0.290 176.063 176.600 -0.411 0.000 1.044 264 K CA 0.890 56.931 56.287 -0.410 0.000 0.973 264 K CB -0.073 32.078 32.500 -0.581 0.000 0.767 264 K HN 0.421 nan 8.250 nan 0.000 0.475 265 Y N 0.176 120.515 120.300 0.065 0.000 2.587 265 Y HA 0.284 4.832 4.550 -0.003 0.000 0.328 265 Y C -0.001 175.883 175.900 -0.027 0.000 0.980 265 Y CA -0.737 57.362 58.100 -0.002 0.000 1.272 265 Y CB 1.403 39.978 38.460 0.192 0.000 1.094 265 Y HN -0.271 nan 8.280 nan 0.000 0.503 266 S N 4.307 119.872 115.700 -0.226 0.000 2.647 266 S HA 0.809 5.278 4.470 -0.003 0.000 0.300 266 S C -1.433 172.962 174.600 -0.342 0.000 1.129 266 S CA -0.405 57.774 58.200 -0.035 0.000 1.029 266 S CB 0.222 63.490 63.200 0.113 0.000 1.007 266 S HN 0.342 nan 8.310 nan 0.000 0.484 267 F N 1.694 121.791 119.950 0.246 0.000 2.578 267 F HA 0.452 4.978 4.527 -0.003 0.000 0.311 267 F C 0.357 176.250 175.800 0.154 0.000 1.094 267 F CA -0.595 57.501 58.000 0.159 0.000 0.923 267 F CB 2.463 41.561 39.000 0.164 0.000 1.230 267 F HN 0.306 nan 8.300 nan 0.000 0.450 268 T N 3.379 118.077 114.554 0.241 0.000 2.771 268 T HA 0.505 4.853 4.350 -0.003 0.000 0.281 268 T C -0.870 173.903 174.700 0.122 0.000 0.982 268 T CA -0.313 61.886 62.100 0.165 0.000 0.978 268 T CB 0.209 69.062 68.868 -0.026 0.000 0.930 268 T HN 0.142 nan 8.240 nan 0.000 0.447 269 F N 2.491 122.501 119.950 0.099 0.000 2.408 269 F HA 0.372 4.897 4.527 -0.003 0.000 0.344 269 F C 0.974 176.844 175.800 0.116 0.000 1.112 269 F CA -0.894 57.167 58.000 0.102 0.000 1.096 269 F CB 1.122 40.145 39.000 0.038 0.000 1.129 269 F HN 0.335 nan 8.300 nan 0.000 0.486 270 E N 5.152 125.481 120.200 0.215 0.000 2.114 270 E HA 0.334 4.682 4.350 -0.003 0.000 0.266 270 E C -0.185 176.492 176.600 0.129 0.000 0.896 270 E CA -0.263 56.221 56.400 0.141 0.000 0.750 270 E CB 1.642 31.328 29.700 -0.024 0.000 1.121 270 E HN 0.533 nan 8.360 nan 0.000 0.413 271 L N 1.489 122.836 121.223 0.208 0.000 2.682 271 L HA 0.383 4.721 4.340 -0.003 0.000 0.209 271 L C 1.300 178.250 176.870 0.134 0.000 1.195 271 L CA -0.783 54.189 54.840 0.220 0.000 0.869 271 L CB 0.145 42.326 42.059 0.203 0.000 1.599 271 L HN 0.249 nan 8.230 nan 0.000 0.518 272 R N 0.343 120.936 120.500 0.154 0.000 2.784 272 R HA 0.014 4.353 4.340 -0.003 0.000 0.266 272 R C -0.651 175.735 176.300 0.144 0.000 1.044 272 R CA -0.238 55.931 56.100 0.115 0.000 1.151 272 R CB 0.205 30.572 30.300 0.112 0.000 1.037 272 R HN 0.635 nan 8.270 nan 0.000 0.478 273 D N 0.491 120.940 120.400 0.081 0.000 2.443 273 D HA 0.119 4.757 4.640 -0.003 0.000 0.249 273 D C 0.263 176.609 176.300 0.077 0.000 1.218 273 D CA -0.262 53.766 54.000 0.047 0.000 1.108 273 D CB 0.308 41.126 40.800 0.029 0.000 1.197 273 D HN 0.151 nan 8.370 nan 0.000 0.600 274 K N -1.312 119.101 120.400 0.022 0.000 2.387 274 K HA 0.375 4.694 4.320 -0.003 0.000 0.203 274 K C 0.550 177.173 176.600 0.038 0.000 1.030 274 K CA 0.419 56.744 56.287 0.062 0.000 1.099 274 K CB 1.646 34.149 32.500 0.005 0.000 0.863 274 K HN 0.730 nan 8.250 nan 0.000 0.529 275 G N 1.418 110.106 108.800 -0.187 0.000 2.367 275 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.181 275 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.181 275 G C 1.017 175.719 174.900 -0.331 0.000 1.000 275 G CA 0.077 44.980 45.100 -0.329 0.000 0.693 275 G HN 0.227 nan 8.290 nan 0.000 0.480 276 R N -0.476 119.861 120.500 -0.273 0.000 2.083 276 R HA -0.019 4.319 4.340 -0.003 0.000 0.237 276 R C 1.889 177.872 176.300 -0.529 0.000 1.137 276 R CA 2.185 58.064 56.100 -0.369 0.000 0.951 276 R CB -0.194 29.895 30.300 -0.352 0.000 0.851 276 R HN 0.516 nan 8.270 nan 0.000 0.434 277 Y N -1.176 118.980 120.300 -0.240 0.000 2.498 277 Y HA 0.251 4.799 4.550 -0.003 0.000 0.259 277 Y C 1.519 177.193 175.900 -0.378 0.000 1.086 277 Y CA 0.232 58.194 58.100 -0.231 0.000 1.287 277 Y CB 0.730 39.103 38.460 -0.145 0.000 1.146 277 Y HN 0.433 nan 8.280 nan 0.000 0.523 278 G N 1.199 109.658 108.800 -0.568 0.000 2.591 278 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.298 278 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.298 278 G C 0.642 175.154 174.900 -0.647 0.000 1.195 278 G CA 0.765 45.099 45.100 -1.276 0.000 0.989 278 G HN 0.203 nan 8.290 nan 0.000 0.551 279 F N 0.668 120.528 119.950 -0.149 0.000 2.407 279 F HA 0.233 4.759 4.527 -0.003 0.000 0.299 279 F C 2.145 177.861 175.800 -0.140 0.000 1.097 279 F CA 0.765 58.757 58.000 -0.012 0.000 1.422 279 F CB -0.005 38.996 39.000 0.003 0.000 1.067 279 F HN 0.148 nan 8.300 nan 0.000 0.539 280 I N 1.907 122.475 120.570 -0.004 0.000 3.184 280 I HA 0.095 4.263 4.170 -0.003 0.000 0.311 280 I C -0.010 176.097 176.117 -0.017 0.000 1.243 280 I CA -0.587 60.662 61.300 -0.086 0.000 1.393 280 I CB -1.471 36.486 38.000 -0.071 0.000 1.471 280 I HN -0.068 nan 8.210 nan 0.000 0.540 281 L N 5.212 126.448 121.223 0.022 0.000 2.462 281 L HA 0.279 4.618 4.340 -0.003 0.000 0.272 281 L C -2.041 174.855 176.870 0.044 0.000 1.166 281 L CA -0.832 54.026 54.840 0.029 0.000 0.880 281 L CB 0.063 42.207 42.059 0.141 0.000 1.142 281 L HN 0.092 nan 8.230 nan 0.000 0.473 282 P HA 0.035 nan 4.420 nan 0.000 0.266 282 P C 0.063 177.348 177.300 -0.026 0.000 1.195 282 P CA -0.001 62.997 63.100 -0.171 0.000 0.768 282 P CB 0.458 31.910 31.700 -0.412 0.000 0.838 283 E N 0.895 121.083 120.200 -0.021 0.000 2.267 283 E HA -0.167 4.182 4.350 -0.003 0.000 0.197 283 E C 1.558 178.077 176.600 -0.136 0.000 0.998 283 E CA 1.481 57.773 56.400 -0.180 0.000 0.830 283 E CB -0.209 29.384 29.700 -0.178 0.000 0.751 283 E HN 0.529 nan 8.360 nan 0.000 0.491 284 S N 0.315 115.952 115.700 -0.105 0.000 2.507 284 S HA -0.124 4.344 4.470 -0.003 0.000 0.235 284 S C 1.615 176.152 174.600 -0.105 0.000 0.988 284 S CA 0.661 58.805 58.200 -0.093 0.000 0.944 284 S CB 0.051 63.198 63.200 -0.089 0.000 0.762 284 S HN 0.244 nan 8.310 nan 0.000 0.526 285 Q N -0.219 119.517 119.800 -0.108 0.000 2.247 285 Q HA 0.383 4.722 4.340 -0.003 0.000 0.211 285 Q C 1.458 177.402 176.000 -0.094 0.000 0.861 285 Q CA -0.144 55.598 55.803 -0.102 0.000 0.949 285 Q CB 0.009 28.700 28.738 -0.077 0.000 1.115 285 Q HN 0.579 nan 8.270 nan 0.000 0.507 286 I N 1.125 121.635 120.570 -0.101 0.000 2.142 286 I HA -0.333 3.835 4.170 -0.003 0.000 0.240 286 I C 2.724 178.675 176.117 -0.278 0.000 1.078 286 I CA 1.341 62.573 61.300 -0.113 0.000 1.343 286 I CB -0.272 37.653 38.000 -0.125 0.000 1.046 286 I HN 0.306 nan 8.210 nan 0.000 0.405 287 Q N 1.678 121.307 119.800 -0.285 0.000 2.020 287 Q HA -0.241 4.098 4.340 -0.003 0.000 0.202 287 Q C 2.267 178.019 176.000 -0.412 0.000 0.982 287 Q CA 2.420 57.923 55.803 -0.500 0.000 0.838 287 Q CB -0.224 28.475 28.738 -0.066 0.000 0.899 287 Q HN 0.509 nan 8.270 nan 0.000 0.423 288 A N 0.292 122.962 122.820 -0.250 0.000 1.902 288 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 288 A C 2.340 179.890 177.584 -0.057 0.000 1.181 288 A CA 2.067 53.965 52.037 -0.232 0.000 0.623 288 A CB -1.017 17.649 19.000 -0.556 0.000 0.818 288 A HN 0.545 nan 8.150 nan 0.000 0.443 289 T N -0.776 113.718 114.554 -0.100 0.000 2.708 289 T HA -0.196 4.152 4.350 -0.003 0.000 0.266 289 T C 1.914 176.582 174.700 -0.052 0.000 1.037 289 T CA 1.679 63.770 62.100 -0.015 0.000 1.146 289 T CB -0.650 68.231 68.868 0.021 0.000 0.865 289 T HN 0.573 nan 8.240 nan 0.000 0.435 290 C N 0.839 120.004 119.300 -0.225 0.000 2.440 290 C HA 0.022 4.480 4.460 -0.003 0.000 0.278 290 C C 2.793 177.684 174.990 -0.166 0.000 1.295 290 C CA 0.372 59.248 59.018 -0.238 0.000 1.738 290 C CB -0.891 26.268 27.740 -0.969 0.000 1.987 290 C HN 0.619 nan 8.230 nan 0.000 0.492 291 E N 1.327 121.395 120.200 -0.221 0.000 2.051 291 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 291 E C 2.243 178.908 176.600 0.108 0.000 0.991 291 E CA 1.805 58.248 56.400 0.072 0.000 0.799 291 E CB -0.173 29.642 29.700 0.192 0.000 0.748 291 E HN 0.813 nan 8.360 nan 0.000 0.449 292 E N -0.948 119.317 120.200 0.109 0.000 2.106 292 E HA -0.144 4.205 4.350 -0.003 0.000 0.192 292 E C 1.846 178.440 176.600 -0.010 0.000 0.984 292 E CA 1.548 57.974 56.400 0.043 0.000 0.806 292 E CB -0.308 29.457 29.700 0.108 0.000 0.750 292 E HN 0.093 nan 8.360 nan 0.000 0.458 293 T N 1.252 115.790 114.554 -0.027 0.000 2.821 293 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 293 T C 1.832 176.528 174.700 -0.007 0.000 1.046 293 T CA 1.341 63.344 62.100 -0.161 0.000 1.139 293 T CB -0.092 68.463 68.868 -0.522 0.000 0.871 293 T HN 0.129 nan 8.240 nan 0.000 0.454 294 M N 0.909 120.661 119.600 0.252 0.000 2.144 294 M HA -0.026 4.452 4.480 -0.003 0.000 0.260 294 M C 2.234 178.665 176.300 0.218 0.000 1.067 294 M CA 1.387 56.903 55.300 0.359 0.000 1.095 294 M CB -1.280 31.537 32.600 0.362 0.000 1.365 294 M HN 0.296 nan 8.290 nan 0.000 0.406 295 L N -0.752 120.549 121.223 0.129 0.000 2.093 295 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 295 L C 2.681 179.613 176.870 0.105 0.000 1.085 295 L CA 1.131 56.032 54.840 0.102 0.000 0.755 295 L CB -0.915 41.163 42.059 0.031 0.000 0.904 295 L HN 0.263 nan 8.230 nan 0.000 0.435 296 A N 0.134 122.981 122.820 0.044 0.000 1.897 296 A HA -0.131 4.188 4.320 -0.003 0.000 0.215 296 A C 2.157 179.815 177.584 0.124 0.000 1.181 296 A CA 1.087 53.154 52.037 0.050 0.000 0.620 296 A CB -0.365 18.657 19.000 0.037 0.000 0.821 296 A HN 0.244 nan 8.150 nan 0.000 0.443 297 I N 0.030 120.645 120.570 0.074 0.000 2.315 297 I HA -0.186 3.982 4.170 -0.003 0.000 0.248 297 I C 2.162 178.387 176.117 0.180 0.000 1.117 297 I CA 1.523 62.867 61.300 0.072 0.000 1.404 297 I CB -1.116 36.936 38.000 0.086 0.000 1.071 297 I HN 0.367 nan 8.210 nan 0.000 0.419 298 K N -0.277 120.273 120.400 0.251 0.000 2.103 298 K HA -0.200 4.119 4.320 -0.003 0.000 0.204 298 K C 2.218 178.953 176.600 0.224 0.000 1.052 298 K CA 1.113 57.599 56.287 0.331 0.000 0.945 298 K CB -0.317 32.434 32.500 0.418 0.000 0.722 298 K HN 0.205 nan 8.250 nan 0.000 0.443 299 Y N 1.461 121.812 120.300 0.085 0.000 2.145 299 Y HA -0.276 4.272 4.550 -0.003 0.000 0.286 299 Y C 1.995 177.903 175.900 0.014 0.000 1.145 299 Y CA 1.226 59.346 58.100 0.033 0.000 1.148 299 Y CB -0.158 38.289 38.460 -0.021 0.000 0.981 299 Y HN -0.251 nan 8.280 nan 0.000 0.507 300 V N -0.438 119.577 119.914 0.169 0.000 2.343 300 V HA -0.337 3.781 4.120 -0.003 0.000 0.247 300 V C 2.254 178.335 176.094 -0.022 0.000 1.051 300 V CA 2.420 64.759 62.300 0.065 0.000 1.036 300 V CB -1.101 30.766 31.823 0.073 0.000 0.654 300 V HN 0.491 nan 8.190 nan 0.000 0.451 301 T N 0.153 114.665 114.554 -0.070 0.000 2.746 301 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 301 T C 1.888 176.330 174.700 -0.429 0.000 1.039 301 T CA 1.887 63.826 62.100 -0.270 0.000 1.142 301 T CB -0.448 68.156 68.868 -0.441 0.000 0.866 301 T HN 0.469 nan 8.240 nan 0.000 0.444 302 N N 0.293 118.779 118.700 -0.357 0.000 2.120 302 N HA -0.116 4.622 4.740 -0.003 0.000 0.188 302 N C 1.556 176.991 175.510 -0.125 0.000 1.024 302 N CA 1.259 54.230 53.050 -0.133 0.000 0.852 302 N CB -0.427 38.051 38.487 -0.016 0.000 1.003 302 N HN 0.523 nan 8.380 nan 0.000 0.424 303 Y N 0.292 120.412 120.300 -0.300 0.000 2.163 303 Y HA -0.122 4.426 4.550 -0.003 0.000 0.288 303 Y C 2.163 177.985 175.900 -0.129 0.000 1.136 303 Y CA 1.475 59.443 58.100 -0.220 0.000 1.147 303 Y CB -0.389 37.887 38.460 -0.306 0.000 0.987 303 Y HN -0.085 nan 8.280 nan 0.000 0.509 304 V N 0.618 120.479 119.914 -0.087 0.000 2.332 304 V HA -0.339 3.779 4.120 -0.003 0.000 0.248 304 V C 2.425 178.461 176.094 -0.096 0.000 1.055 304 V CA 2.016 64.207 62.300 -0.182 0.000 1.038 304 V CB -0.775 30.963 31.823 -0.142 0.000 0.651 304 V HN 0.465 nan 8.190 nan 0.000 0.450 305 L N 0.414 121.573 121.223 -0.108 0.000 2.265 305 L HA -0.083 4.255 4.340 -0.003 0.000 0.215 305 L C 2.226 179.052 176.870 -0.074 0.000 1.117 305 L CA 1.398 56.196 54.840 -0.071 0.000 0.782 305 L CB -0.646 41.384 42.059 -0.048 0.000 0.914 305 L HN 0.498 nan 8.230 nan 0.000 0.441 306 G N -2.665 106.063 108.800 -0.120 0.000 3.088 306 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.212 306 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.212 306 G C 0.591 175.219 174.900 -0.453 0.000 1.173 306 G CA -0.116 44.842 45.100 -0.238 0.000 0.779 306 G HN 0.448 nan 8.290 nan 0.000 0.540 307 H N -0.008 118.942 119.070 -0.200 0.000 2.825 307 H HA 0.287 4.841 4.556 -0.003 0.000 0.226 307 H C -0.015 175.321 175.328 0.013 0.000 1.414 307 H CA -0.368 55.618 56.048 -0.104 0.000 1.198 307 H CB 0.371 30.060 29.762 -0.122 0.000 2.013 307 H HN 0.120 nan 8.280 nan 0.000 0.530 308 L N 0.000 121.252 121.223 0.048 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.876 54.840 0.060 0.000 0.813 308 L CB 0.000 42.073 42.059 0.023 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502