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 2pj5_1_B 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 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.907 174.900 0.012 0.000 0.946 6 G CA 0.000 45.109 45.100 0.016 0.000 0.502 7 H N 0.413 119.442 119.070 -0.068 0.000 2.548 7 H HA 0.701 5.257 4.556 0.000 0.000 0.331 7 H C -0.797 174.440 175.328 -0.152 0.000 1.093 7 H CA 0.436 56.400 56.048 -0.141 0.000 1.367 7 H CB 1.729 31.398 29.762 -0.154 0.000 1.455 7 H HN 0.485 nan 8.280 nan 0.000 0.519 8 S N 3.769 119.018 115.700 -0.752 0.000 2.536 8 S HA 0.223 4.693 4.470 0.000 0.000 0.287 8 S C -0.176 174.004 174.600 -0.699 0.000 1.101 8 S CA -0.653 57.250 58.200 -0.494 0.000 0.950 8 S CB 0.748 63.832 63.200 -0.194 0.000 1.056 8 S HN 0.617 nan 8.310 nan 0.000 0.481 9 Y N 1.791 121.938 120.300 -0.255 0.000 2.544 9 Y HA 0.244 4.794 4.550 0.000 0.000 0.286 9 Y C 1.730 177.686 175.900 0.093 0.000 1.141 9 Y CA 0.447 58.500 58.100 -0.078 0.000 1.299 9 Y CB 0.330 38.767 38.460 -0.038 0.000 1.030 9 Y HN 0.670 nan 8.280 nan 0.000 0.543 10 E N 0.109 120.395 120.200 0.143 0.000 2.569 10 E HA 0.155 4.505 4.350 0.000 0.000 0.205 10 E C -0.271 176.273 176.600 -0.094 0.000 1.006 10 E CA 0.058 56.505 56.400 0.078 0.000 0.985 10 E CB 0.387 30.159 29.700 0.119 0.000 1.060 10 E HN 0.291 nan 8.360 nan 0.000 0.460 11 K N 0.292 120.599 120.400 -0.156 0.000 2.443 11 K HA 0.368 4.688 4.320 0.000 0.000 0.251 11 K C -1.189 175.297 176.600 -0.190 0.000 0.972 11 K CA -0.939 55.230 56.287 -0.196 0.000 0.833 11 K CB 1.590 34.043 32.500 -0.080 0.000 1.317 11 K HN -0.105 nan 8.250 nan 0.000 0.441 12 Y N 1.190 121.586 120.300 0.160 0.000 2.359 12 Y HA 0.149 4.699 4.550 0.000 0.000 0.334 12 Y C 0.463 176.522 175.900 0.264 0.000 1.058 12 Y CA -0.368 57.862 58.100 0.218 0.000 1.244 12 Y CB 0.382 39.039 38.460 0.328 0.000 1.187 12 Y HN 0.291 nan 8.280 nan 0.000 0.510 13 N N 3.210 122.058 118.700 0.247 0.000 2.405 13 N HA 0.138 4.878 4.740 0.000 0.000 0.299 13 N C -0.537 174.804 175.510 -0.281 0.000 1.075 13 N CA -0.708 52.335 53.050 -0.012 0.000 0.884 13 N CB 1.327 39.749 38.487 -0.108 0.000 1.194 13 N HN 0.673 nan 8.380 nan 0.000 0.491 14 N N 0.448 118.585 118.700 -0.939 0.000 2.317 14 N HA -0.037 4.703 4.740 0.000 0.000 0.245 14 N C 1.072 176.347 175.510 -0.392 0.000 1.294 14 N CA -0.523 51.669 53.050 -1.429 0.000 0.924 14 N CB 0.943 38.475 38.487 -1.591 0.000 1.186 14 N HN 0.680 nan 8.380 nan 0.000 0.495 15 W N 0.406 121.488 121.300 -0.363 0.000 2.358 15 W HA -0.194 4.466 4.660 0.000 0.000 0.303 15 W C 1.397 177.898 176.519 -0.030 0.000 1.208 15 W CA 1.716 59.044 57.345 -0.029 0.000 1.274 15 W CB 0.066 29.563 29.460 0.063 0.000 1.138 15 W HN 0.821 nan 8.180 nan 0.000 0.515 16 E N -0.262 119.804 120.200 -0.224 0.000 2.085 16 E HA -0.232 4.118 4.350 0.000 0.000 0.194 16 E C 1.953 178.374 176.600 -0.299 0.000 0.994 16 E CA 2.370 58.599 56.400 -0.285 0.000 0.801 16 E CB -0.276 29.342 29.700 -0.137 0.000 0.743 16 E HN 0.083 nan 8.360 nan 0.000 0.453 17 T N 1.027 115.440 114.554 -0.236 0.000 2.812 17 T HA -0.067 4.283 4.350 0.000 0.000 0.264 17 T C 1.911 176.545 174.700 -0.109 0.000 1.042 17 T CA 1.158 63.172 62.100 -0.144 0.000 1.140 17 T CB -0.138 68.660 68.868 -0.116 0.000 0.870 17 T HN 0.186 nan 8.240 nan 0.000 0.445 18 I N 1.068 121.542 120.570 -0.160 0.000 2.226 18 I HA -0.185 3.986 4.170 0.000 0.000 0.245 18 I C 2.759 178.725 176.117 -0.251 0.000 1.100 18 I CA 1.460 62.701 61.300 -0.098 0.000 1.374 18 I CB -0.395 37.600 38.000 -0.008 0.000 1.057 18 I HN 0.365 nan 8.210 nan 0.000 0.413 19 E N 1.471 121.230 120.200 -0.736 0.000 2.058 19 E HA -0.263 4.087 4.350 0.000 0.000 0.194 19 E C 2.264 178.616 176.600 -0.414 0.000 0.997 19 E CA 1.518 57.490 56.400 -0.713 0.000 0.801 19 E CB -0.067 29.137 29.700 -0.827 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.500 123.145 122.820 -0.292 0.000 1.972 20 A HA -0.189 4.131 4.320 0.000 0.000 0.219 20 A C 1.869 179.342 177.584 -0.186 0.000 1.169 20 A CA 1.384 53.298 52.037 -0.204 0.000 0.635 20 A CB -1.153 17.766 19.000 -0.135 0.000 0.810 20 A HN 0.723 nan 8.150 nan 0.000 0.446 21 W N 1.811 122.901 121.300 -0.350 0.000 2.381 21 W HA -0.216 4.445 4.660 0.000 0.000 0.301 21 W C 2.446 178.752 176.519 -0.355 0.000 1.205 21 W CA 2.855 59.948 57.345 -0.420 0.000 1.285 21 W CB -0.535 28.537 29.460 -0.646 0.000 1.133 21 W HN 0.401 nan 8.180 nan 0.000 0.521 22 T N -1.013 113.257 114.554 -0.474 0.000 2.788 22 T HA -0.250 4.100 4.350 0.000 0.000 0.268 22 T C 1.757 176.077 174.700 -0.633 0.000 1.044 22 T CA 1.716 63.387 62.100 -0.716 0.000 1.139 22 T CB -0.465 68.079 68.868 -0.539 0.000 0.867 22 T HN 0.053 nan 8.240 nan 0.000 0.454 23 K N 1.202 121.299 120.400 -0.505 0.000 2.062 23 K HA 0.001 4.322 4.320 0.000 0.000 0.205 23 K C 2.529 178.927 176.600 -0.337 0.000 1.051 23 K CA 1.560 57.622 56.287 -0.375 0.000 0.941 23 K CB -0.667 31.660 32.500 -0.288 0.000 0.719 23 K HN 0.419 nan 8.250 nan 0.000 0.440 24 Q N 0.015 119.602 119.800 -0.355 0.000 2.046 24 Q HA -0.050 4.291 4.340 0.000 0.000 0.200 24 Q C 1.995 177.792 176.000 -0.338 0.000 0.975 24 Q CA 1.729 57.359 55.803 -0.287 0.000 0.836 24 Q CB -0.585 28.017 28.738 -0.226 0.000 0.896 24 Q HN 0.161 nan 8.270 nan 0.000 0.428 25 V N -0.111 119.468 119.914 -0.559 0.000 2.515 25 V HA -0.218 3.903 4.120 0.000 0.000 0.250 25 V C 1.710 177.582 176.094 -0.371 0.000 1.058 25 V CA 2.379 64.373 62.300 -0.511 0.000 1.064 25 V CB -0.492 30.808 31.823 -0.872 0.000 0.675 25 V HN 0.556 nan 8.190 nan 0.000 0.461 26 T N 0.203 114.524 114.554 -0.388 0.000 2.770 26 T HA -0.134 4.216 4.350 0.000 0.000 0.263 26 T C 2.043 176.631 174.700 -0.186 0.000 1.039 26 T CA 1.795 63.737 62.100 -0.262 0.000 1.142 26 T CB -0.352 68.364 68.868 -0.253 0.000 0.868 26 T HN 0.788 nan 8.240 nan 0.000 0.435 27 S N 1.946 117.534 115.700 -0.186 0.000 2.399 27 S HA -0.098 4.372 4.470 0.000 0.000 0.231 27 S C 1.776 176.309 174.600 -0.111 0.000 1.022 27 S CA 0.963 59.084 58.200 -0.132 0.000 0.983 27 S CB -0.427 62.698 63.200 -0.126 0.000 0.803 27 S HN 0.584 nan 8.310 nan 0.000 0.480 28 E N 1.360 121.485 120.200 -0.126 0.000 2.371 28 E HA 0.114 4.464 4.350 0.000 0.000 0.194 28 E C 0.033 176.583 176.600 -0.084 0.000 1.012 28 E CA 0.287 56.631 56.400 -0.094 0.000 0.860 28 E CB -0.012 29.632 29.700 -0.093 0.000 0.811 28 E HN 0.557 nan 8.360 nan 0.000 0.502 29 N N 0.705 119.343 118.700 -0.104 0.000 2.646 29 N HA 0.079 4.819 4.740 0.000 0.000 0.303 29 N C -2.263 173.190 175.510 -0.095 0.000 1.921 29 N CA -0.640 52.355 53.050 -0.092 0.000 0.872 29 N CB 1.217 39.643 38.487 -0.103 0.000 1.327 29 N HN 0.073 nan 8.380 nan 0.000 0.492 30 P HA -0.079 nan 4.420 nan 0.000 0.230 30 P C 0.618 177.877 177.300 -0.068 0.000 1.158 30 P CA 1.075 64.131 63.100 -0.073 0.000 0.769 30 P CB 0.232 31.897 31.700 -0.059 0.000 0.807 31 D N -0.755 119.601 120.400 -0.073 0.000 2.355 31 D HA -0.034 4.606 4.640 0.000 0.000 0.218 31 D C 1.589 177.810 176.300 -0.132 0.000 1.004 31 D CA 0.453 54.404 54.000 -0.081 0.000 0.880 31 D CB -0.514 40.248 40.800 -0.063 0.000 0.911 31 D HN 0.270 nan 8.370 nan 0.000 0.528 32 L N -0.831 120.308 121.223 -0.139 0.000 3.076 32 L HA 0.353 4.693 4.340 0.000 0.000 0.271 32 L C 0.150 176.951 176.870 -0.116 0.000 1.152 32 L CA 0.024 54.756 54.840 -0.179 0.000 0.996 32 L CB 1.136 43.059 42.059 -0.227 0.000 1.453 32 L HN -0.164 nan 8.230 nan 0.000 0.571 33 I N -0.013 120.499 120.570 -0.097 0.000 2.534 33 I HA 0.282 4.452 4.170 0.000 0.000 0.288 33 I C -0.473 175.604 176.117 -0.067 0.000 1.077 33 I CA -0.411 60.841 61.300 -0.081 0.000 1.051 33 I CB 2.261 40.190 38.000 -0.118 0.000 1.234 33 I HN -0.058 nan 8.210 nan 0.000 0.425 34 S N 6.012 121.693 115.700 -0.032 0.000 2.503 34 S HA 0.648 5.118 4.470 0.000 0.000 0.301 34 S C -0.679 173.927 174.600 0.009 0.000 1.087 34 S CA -0.917 57.278 58.200 -0.009 0.000 1.042 34 S CB 2.599 65.816 63.200 0.028 0.000 1.043 34 S HN 0.692 nan 8.310 nan 0.000 0.489 35 R N 1.520 122.017 120.500 -0.004 0.000 2.445 35 R HA 0.610 4.950 4.340 0.000 0.000 0.308 35 R C -0.836 175.516 176.300 0.086 0.000 0.961 35 R CA -0.192 55.918 56.100 0.017 0.000 0.862 35 R CB 1.458 31.709 30.300 -0.082 0.000 1.144 35 R HN 0.989 nan 8.270 nan 0.000 0.447 36 T N -0.027 114.615 114.554 0.146 0.000 2.887 36 T HA 0.762 5.112 4.350 0.000 0.000 0.292 36 T C -0.667 174.166 174.700 0.221 0.000 1.087 36 T CA -0.901 61.300 62.100 0.169 0.000 1.009 36 T CB 1.874 70.838 68.868 0.160 0.000 1.203 36 T HN 0.595 nan 8.240 nan 0.000 0.518 37 A N 1.004 123.927 122.820 0.171 0.000 2.317 37 A HA 0.714 5.034 4.320 0.000 0.000 0.327 37 A C 0.882 178.502 177.584 0.061 0.000 1.178 37 A CA -1.151 50.934 52.037 0.081 0.000 0.817 37 A CB 0.078 19.078 19.000 0.001 0.000 1.189 37 A HN 1.147 nan 8.150 nan 0.000 0.489 38 I N -0.357 120.231 120.570 0.031 0.000 3.956 38 I HA 0.599 4.769 4.170 0.000 0.000 0.333 38 I C 0.564 176.706 176.117 0.043 0.000 1.302 38 I CA 0.241 61.580 61.300 0.065 0.000 1.122 38 I CB 0.081 38.110 38.000 0.049 0.000 1.013 38 I HN 0.742 nan 8.210 nan 0.000 0.405 39 G N 1.033 109.832 108.800 -0.002 0.000 2.324 39 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 39 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 39 G C -1.015 173.853 174.900 -0.054 0.000 1.297 39 G CA -0.083 45.006 45.100 -0.018 0.000 0.853 39 G HN 0.239 nan 8.290 nan 0.000 0.535 40 T N -1.850 112.673 114.554 -0.051 0.000 2.908 40 T HA 0.765 5.115 4.350 0.000 0.000 0.290 40 T C 0.694 175.360 174.700 -0.056 0.000 1.034 40 T CA 0.334 62.396 62.100 -0.064 0.000 1.010 40 T CB 1.511 70.347 68.868 -0.053 0.000 1.068 40 T HN 1.561 nan 8.240 nan 0.000 0.481 41 T N -0.188 114.328 114.554 -0.062 0.000 2.732 41 T HA 0.314 4.664 4.350 0.000 0.000 0.287 41 T C 0.935 175.650 174.700 0.026 0.000 0.993 41 T CA -0.715 61.369 62.100 -0.026 0.000 0.966 41 T CB 0.151 68.986 68.868 -0.055 0.000 1.047 41 T HN 0.505 nan 8.240 nan 0.000 0.527 42 F N 0.494 120.408 119.950 -0.061 0.000 2.154 42 F HA 0.046 4.573 4.527 0.000 0.000 0.301 42 F C 1.737 177.517 175.800 -0.035 0.000 1.087 42 F CA 1.441 59.415 58.000 -0.043 0.000 1.274 42 F CB -0.382 38.599 39.000 -0.032 0.000 1.009 42 F HN 0.415 nan 8.300 nan 0.000 0.485 43 L N -0.476 120.758 121.223 0.018 0.000 2.611 43 L HA 0.279 4.619 4.340 0.000 0.000 0.229 43 L C 1.502 178.330 176.870 -0.069 0.000 1.137 43 L CA 0.538 55.343 54.840 -0.057 0.000 0.901 43 L CB -0.717 41.373 42.059 0.053 0.000 1.098 43 L HN 0.401 nan 8.230 nan 0.000 0.456 44 G N -0.090 108.665 108.800 -0.075 0.000 2.132 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 44 G C 0.076 174.965 174.900 -0.019 0.000 0.989 44 G CA -0.351 44.714 45.100 -0.057 0.000 0.676 44 G HN 0.366 nan 8.290 nan 0.000 0.522 45 N N 0.354 119.039 118.700 -0.024 0.000 2.483 45 N HA 0.228 4.968 4.740 0.000 0.000 0.269 45 N C 0.078 175.556 175.510 -0.054 0.000 1.209 45 N CA -0.167 52.889 53.050 0.009 0.000 0.969 45 N CB 0.390 38.835 38.487 -0.070 0.000 1.173 45 N HN 0.455 nan 8.380 nan 0.000 0.475 46 N N 0.622 119.293 118.700 -0.048 0.000 2.422 46 N HA 0.245 4.985 4.740 0.000 0.000 0.264 46 N C -0.297 174.937 175.510 -0.460 0.000 1.063 46 N CA -0.261 52.601 53.050 -0.314 0.000 0.959 46 N CB 1.092 39.249 38.487 -0.549 0.000 1.087 46 N HN 0.362 nan 8.380 nan 0.000 0.483 47 I N 3.956 124.343 120.570 -0.306 0.000 2.260 47 I HA 0.073 4.243 4.170 0.000 0.000 0.297 47 I C -0.401 175.640 176.117 -0.128 0.000 1.143 47 I CA -0.310 60.884 61.300 -0.177 0.000 1.271 47 I CB -0.533 37.413 38.000 -0.090 0.000 1.461 47 I HN 0.380 nan 8.210 nan 0.000 0.530 48 Y N 5.875 126.296 120.300 0.202 0.000 2.336 48 Y HA 0.391 4.941 4.550 0.000 0.000 0.331 48 Y C 0.023 175.980 175.900 0.094 0.000 1.211 48 Y CA -0.526 57.663 58.100 0.149 0.000 1.346 48 Y CB 0.687 39.254 38.460 0.178 0.000 1.271 48 Y HN 0.384 nan 8.280 nan 0.000 0.538 49 L N 4.001 125.354 121.223 0.217 0.000 2.381 49 L HA 0.560 4.900 4.340 0.000 0.000 0.274 49 L C -1.584 175.357 176.870 0.117 0.000 0.988 49 L CA -0.608 54.287 54.840 0.091 0.000 0.824 49 L CB 1.311 43.322 42.059 -0.081 0.000 1.263 49 L HN 0.526 nan 8.230 nan 0.000 0.410 50 L N 4.788 126.072 121.223 0.101 0.000 2.287 50 L HA 0.501 4.841 4.340 0.000 0.000 0.287 50 L C -0.115 176.821 176.870 0.110 0.000 1.022 50 L CA -0.571 54.314 54.840 0.075 0.000 0.814 50 L CB 1.374 43.453 42.059 0.033 0.000 1.217 50 L HN 0.587 nan 8.230 nan 0.000 0.420 51 K N 3.603 124.062 120.400 0.098 0.000 2.268 51 K HA 0.446 4.767 4.320 0.000 0.000 0.276 51 K C -1.189 175.404 176.600 -0.011 0.000 1.080 51 K CA -0.466 55.831 56.287 0.018 0.000 0.910 51 K CB 1.000 33.532 32.500 0.053 0.000 1.163 51 K HN 0.362 nan 8.250 nan 0.000 0.465 52 V N 3.489 123.423 119.914 0.033 0.000 2.370 52 V HA 0.760 4.880 4.120 0.000 0.000 0.283 52 V C 0.358 176.506 176.094 0.091 0.000 1.023 52 V CA -0.324 62.029 62.300 0.088 0.000 0.857 52 V CB 0.990 32.942 31.823 0.215 0.000 0.985 52 V HN 1.005 nan 8.190 nan 0.000 0.443 53 G N 3.760 112.553 108.800 -0.013 0.000 2.347 53 G HA2 0.260 4.221 3.960 0.000 0.000 0.303 53 G HA3 0.260 4.221 3.960 0.000 0.000 0.303 53 G C -1.532 173.286 174.900 -0.138 0.000 1.481 53 G CA -0.935 44.134 45.100 -0.052 0.000 0.914 53 G HN 0.348 nan 8.290 nan 0.000 0.638 54 K N 1.417 121.719 120.400 -0.164 0.000 2.338 54 K HA 0.365 4.685 4.320 0.000 0.000 0.290 54 K C -2.196 174.359 176.600 -0.074 0.000 1.069 54 K CA -1.539 54.651 56.287 -0.161 0.000 0.941 54 K CB 0.915 33.342 32.500 -0.121 0.000 1.023 54 K HN 0.181 nan 8.250 nan 0.000 0.477 55 P HA 0.099 nan 4.420 nan 0.000 0.265 55 P C -0.267 177.024 177.300 -0.015 0.000 1.193 55 P CA 0.050 63.131 63.100 -0.031 0.000 0.765 55 P CB 0.790 32.476 31.700 -0.024 0.000 0.823 56 G N 2.672 111.469 108.800 -0.004 0.000 2.523 56 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 56 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 56 G C -3.232 171.675 174.900 0.011 0.000 1.450 56 G CA -0.898 44.205 45.100 0.004 0.000 0.790 56 G HN 0.323 nan 8.290 nan 0.000 0.496 57 P HA 0.288 nan 4.420 nan 0.000 0.278 57 P C -0.372 176.938 177.300 0.018 0.000 1.238 57 P CA -0.272 62.838 63.100 0.017 0.000 0.794 57 P CB 0.788 32.496 31.700 0.014 0.000 0.955 58 N N -0.531 118.183 118.700 0.024 0.000 2.725 58 N HA -0.155 4.585 4.740 0.000 0.000 0.249 58 N C -0.509 175.015 175.510 0.024 0.000 1.103 58 N CA 1.003 54.068 53.050 0.024 0.000 0.707 58 N CB -1.578 36.919 38.487 0.017 0.000 1.043 58 N HN 0.599 nan 8.380 nan 0.000 0.553 59 K N 1.195 121.611 120.400 0.025 0.000 2.276 59 K HA 0.281 4.601 4.320 0.000 0.000 0.283 59 K C -1.768 174.849 176.600 0.029 0.000 1.044 59 K CA -1.158 55.139 56.287 0.016 0.000 0.944 59 K CB 0.897 33.395 32.500 -0.003 0.000 1.012 59 K HN 0.040 nan 8.250 nan 0.000 0.472 60 P HA 0.127 nan 4.420 nan 0.000 0.273 60 P C -1.213 176.100 177.300 0.022 0.000 1.250 60 P CA -0.449 62.674 63.100 0.038 0.000 0.793 60 P CB 0.892 32.608 31.700 0.028 0.000 1.011 61 A N 0.760 123.627 122.820 0.078 0.000 2.539 61 A HA 0.730 5.050 4.320 0.000 0.000 0.296 61 A C -0.893 176.775 177.584 0.140 0.000 1.073 61 A CA -0.781 51.306 52.037 0.082 0.000 0.700 61 A CB 1.136 20.305 19.000 0.282 0.000 1.296 61 A HN 0.429 nan 8.150 nan 0.000 0.405 62 I N 0.972 121.592 120.570 0.084 0.000 2.433 62 I HA 0.404 4.574 4.170 0.000 0.000 0.292 62 I C -1.117 175.244 176.117 0.407 0.000 1.001 62 I CA -0.371 61.067 61.300 0.230 0.000 1.119 62 I CB 1.781 39.865 38.000 0.140 0.000 1.289 62 I HN 0.685 nan 8.210 nan 0.000 0.438 63 F N 7.597 127.757 119.950 0.351 0.000 2.427 63 F HA 0.641 5.168 4.527 0.000 0.000 0.346 63 F C -0.413 175.502 175.800 0.192 0.000 1.120 63 F CA -0.550 57.684 58.000 0.390 0.000 1.033 63 F CB 1.372 40.672 39.000 0.500 0.000 1.126 63 F HN 0.379 nan 8.300 nan 0.000 0.462 64 M N 6.703 126.119 119.600 -0.308 0.000 2.326 64 M HA 0.345 4.825 4.480 0.000 0.000 0.292 64 M C -2.121 174.000 176.300 -0.299 0.000 1.081 64 M CA -0.450 54.709 55.300 -0.235 0.000 0.919 64 M CB 1.610 34.057 32.600 -0.256 0.000 1.634 64 M HN 0.717 nan 8.290 nan 0.000 0.451 65 D N 3.179 123.544 120.400 -0.058 0.000 2.419 65 D HA 0.729 5.369 4.640 0.000 0.000 0.234 65 D C -1.333 175.006 176.300 0.065 0.000 1.014 65 D CA -0.483 53.567 54.000 0.083 0.000 0.919 65 D CB 1.887 42.943 40.800 0.427 0.000 1.366 65 D HN 0.635 nan 8.370 nan 0.000 0.490 66 c N -0.545 118.092 118.600 0.061 0.000 3.044 66 c HA 0.899 5.469 4.570 0.000 0.000 0.315 66 c C 1.091 175.097 174.090 -0.140 0.000 1.320 66 c CA 0.022 56.333 56.329 -0.029 0.000 1.582 66 c CB 0.898 43.400 42.510 -0.012 0.000 2.039 66 c HN 1.142 nan 8.230 nan 0.000 0.466 67 G N 0.415 108.979 108.800 -0.394 0.000 2.176 67 G HA2 -0.269 3.692 3.960 0.000 0.000 0.252 67 G HA3 -0.269 3.692 3.960 0.000 0.000 0.252 67 G C 0.309 175.145 174.900 -0.107 0.000 1.024 67 G CA 0.418 45.126 45.100 -0.652 0.000 0.755 67 G HN 0.646 nan 8.290 nan 0.000 0.507 68 F N 0.378 120.163 119.950 -0.274 0.000 2.095 68 F HA 0.067 4.594 4.527 0.000 0.000 0.298 68 F C 1.919 177.652 175.800 -0.111 0.000 1.104 68 F CA 1.858 59.729 58.000 -0.216 0.000 1.232 68 F CB -0.098 38.670 39.000 -0.386 0.000 0.987 68 F HN 0.462 nan 8.300 nan 0.000 0.475 69 H N -1.812 117.413 119.070 0.258 0.000 2.476 69 H HA 0.456 5.012 4.556 0.000 0.000 0.328 69 H C 0.898 176.423 175.328 0.329 0.000 1.073 69 H CA -0.270 55.928 56.048 0.251 0.000 1.229 69 H CB 1.613 31.520 29.762 0.240 0.000 1.432 69 H HN 0.077 nan 8.280 nan 0.000 0.477 70 A N 3.786 126.896 122.820 0.484 0.000 1.908 70 A HA -0.203 4.117 4.320 0.000 0.000 0.218 70 A C 2.151 180.153 177.584 0.697 0.000 1.181 70 A CA 1.592 54.007 52.037 0.631 0.000 0.627 70 A CB -0.323 19.056 19.000 0.633 0.000 0.818 70 A HN 0.872 nan 8.150 nan 0.000 0.445 71 R N 0.121 120.836 120.500 0.358 0.000 2.307 71 R HA 0.062 4.402 4.340 0.000 0.000 0.199 71 R C -0.244 176.148 176.300 0.154 0.000 1.000 71 R CA 0.810 56.969 56.100 0.099 0.000 1.023 71 R CB -0.288 29.850 30.300 -0.271 0.000 0.908 71 R HN 0.481 nan 8.270 nan 0.000 0.473 72 E N 1.073 121.536 120.200 0.437 0.000 2.110 72 E HA -0.007 4.343 4.350 0.000 0.000 0.300 72 E C -0.306 176.710 176.600 0.694 0.000 1.278 72 E CA -0.514 56.203 56.400 0.530 0.000 1.365 72 E CB 0.038 30.043 29.700 0.508 0.000 1.283 72 E HN 0.348 nan 8.360 nan 0.000 0.490 73 W N 0.454 121.879 121.300 0.208 0.000 2.392 73 W HA -0.124 4.536 4.660 0.000 0.000 0.279 73 W C 1.764 178.452 176.519 0.282 0.000 1.225 73 W CA 0.042 57.419 57.345 0.053 0.000 1.233 73 W CB -0.398 28.742 29.460 -0.533 0.000 1.122 73 W HN 0.428 nan 8.180 nan 0.000 0.561 74 I N -0.090 120.805 120.570 0.541 0.000 2.614 74 I HA -0.213 3.957 4.170 0.000 0.000 0.258 74 I C 2.600 179.018 176.117 0.501 0.000 1.189 74 I CA 1.583 63.230 61.300 0.579 0.000 1.462 74 I CB -0.819 37.446 38.000 0.442 0.000 1.092 74 I HN -0.139 nan 8.210 nan 0.000 0.442 75 S N 0.150 116.139 115.700 0.481 0.000 2.343 75 S HA -0.277 4.193 4.470 0.000 0.000 0.219 75 S C 2.114 176.903 174.600 0.316 0.000 1.033 75 S CA 1.921 60.325 58.200 0.339 0.000 1.014 75 S CB -0.486 62.824 63.200 0.183 0.000 0.915 75 S HN 0.659 nan 8.310 nan 0.000 0.435 76 H N 1.486 120.677 119.070 0.201 0.000 2.352 76 H HA 0.089 4.645 4.556 0.000 0.000 0.299 76 H C 2.452 177.873 175.328 0.155 0.000 1.097 76 H CA 1.482 57.587 56.048 0.096 0.000 1.311 76 H CB -0.966 28.731 29.762 -0.109 0.000 1.377 76 H HN 0.504 nan 8.280 nan 0.000 0.504 77 A N 0.588 123.663 122.820 0.425 0.000 1.940 77 A HA -0.200 4.120 4.320 0.000 0.000 0.219 77 A C 2.209 179.998 177.584 0.343 0.000 1.176 77 A CA 1.604 53.851 52.037 0.351 0.000 0.631 77 A CB -1.012 18.245 19.000 0.429 0.000 0.814 77 A HN 0.425 nan 8.150 nan 0.000 0.446 78 F N 0.194 120.292 119.950 0.246 0.000 2.146 78 F HA -0.195 4.333 4.527 0.000 0.000 0.298 78 F C 2.455 178.415 175.800 0.266 0.000 1.096 78 F CA 1.369 59.506 58.000 0.229 0.000 1.275 78 F CB -0.765 38.315 39.000 0.133 0.000 1.008 78 F HN 0.291 nan 8.300 nan 0.000 0.480 79 c N 0.480 119.109 118.600 0.049 0.000 2.413 79 c HA -0.210 4.360 4.570 0.000 0.000 0.277 79 c C 2.760 176.893 174.090 0.073 0.000 1.265 79 c CA 1.472 57.787 56.329 -0.023 0.000 1.752 79 c CB -1.233 41.326 42.510 0.081 0.000 1.998 79 c HN 0.572 nan 8.230 nan 0.000 0.489 80 Q N -1.204 118.615 119.800 0.032 0.000 2.046 80 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 80 Q C 2.274 178.441 176.000 0.279 0.000 0.975 80 Q CA 1.628 57.371 55.803 -0.101 0.000 0.836 80 Q CB -0.318 28.101 28.738 -0.532 0.000 0.896 80 Q HN 0.826 nan 8.270 nan 0.000 0.428 81 W N 0.657 122.004 121.300 0.077 0.000 2.321 81 W HA -0.266 4.394 4.660 0.000 0.000 0.306 81 W C 1.890 178.337 176.519 -0.121 0.000 1.217 81 W CA 1.419 58.771 57.345 0.013 0.000 1.257 81 W CB -0.478 28.979 29.460 -0.005 0.000 1.145 81 W HN 0.186 nan 8.180 nan 0.000 0.509 82 F N 0.952 120.795 119.950 -0.179 0.000 2.134 82 F HA -0.247 4.280 4.527 0.000 0.000 0.299 82 F C 2.189 177.902 175.800 -0.145 0.000 1.097 82 F CA 2.506 60.341 58.000 -0.275 0.000 1.264 82 F CB -0.849 37.820 39.000 -0.553 0.000 1.001 82 F HN -0.310 nan 8.300 nan 0.000 0.479 83 V N 1.161 121.151 119.914 0.126 0.000 2.343 83 V HA -0.301 3.819 4.120 0.000 0.000 0.247 83 V C 2.587 178.649 176.094 -0.054 0.000 1.051 83 V CA 2.292 64.653 62.300 0.102 0.000 1.036 83 V CB -0.853 31.200 31.823 0.384 0.000 0.654 83 V HN 0.357 nan 8.190 nan 0.000 0.451 84 R N 0.312 120.781 120.500 -0.052 0.000 2.073 84 R HA -0.252 4.088 4.340 0.000 0.000 0.234 84 R C 2.356 178.455 176.300 -0.335 0.000 1.134 84 R CA 2.197 58.148 56.100 -0.249 0.000 0.952 84 R CB -0.289 29.602 30.300 -0.682 0.000 0.850 84 R HN 0.586 nan 8.270 nan 0.000 0.433 85 E N 0.279 120.226 120.200 -0.422 0.000 2.085 85 E HA -0.187 4.163 4.350 0.000 0.000 0.194 85 E C 1.683 178.120 176.600 -0.272 0.000 0.994 85 E CA 1.754 57.952 56.400 -0.338 0.000 0.801 85 E CB -0.219 29.318 29.700 -0.272 0.000 0.743 85 E HN 0.468 nan 8.360 nan 0.000 0.453 86 A N 0.344 122.929 122.820 -0.392 0.000 1.858 86 A HA -0.162 4.158 4.320 0.000 0.000 0.216 86 A C 2.509 180.040 177.584 -0.088 0.000 1.190 86 A CA 2.287 54.151 52.037 -0.289 0.000 0.617 86 A CB -1.117 17.628 19.000 -0.424 0.000 0.827 86 A HN 0.407 nan 8.150 nan 0.000 0.443 87 V N -2.307 117.547 119.914 -0.100 0.000 2.667 87 V HA -0.054 4.066 4.120 0.000 0.000 0.252 87 V C 2.180 178.286 176.094 0.020 0.000 1.065 87 V CA 1.573 63.853 62.300 -0.034 0.000 1.083 87 V CB -0.824 30.962 31.823 -0.063 0.000 0.692 87 V HN 0.437 nan 8.190 nan 0.000 0.468 88 L N 1.477 122.679 121.223 -0.035 0.000 2.131 88 L HA -0.029 4.311 4.340 0.000 0.000 0.206 88 L C 2.750 179.662 176.870 0.071 0.000 1.087 88 L CA 1.897 56.727 54.840 -0.018 0.000 0.767 88 L CB -0.732 41.257 42.059 -0.116 0.000 0.917 88 L HN 0.623 nan 8.230 nan 0.000 0.441 89 T N -4.507 110.087 114.554 0.066 0.000 3.060 89 T HA -0.065 4.285 4.350 0.000 0.000 0.249 89 T C 0.582 175.376 174.700 0.156 0.000 1.079 89 T CA -0.304 61.869 62.100 0.122 0.000 1.013 89 T CB -0.404 68.486 68.868 0.038 0.000 0.975 89 T HN 0.109 nan 8.240 nan 0.000 0.518 90 Y N 2.533 122.851 120.300 0.031 0.000 2.721 90 Y HA 0.366 4.916 4.550 0.000 0.000 0.329 90 Y C 1.427 177.243 175.900 -0.141 0.000 1.211 90 Y CA 0.829 58.908 58.100 -0.035 0.000 1.512 90 Y CB -0.197 38.244 38.460 -0.031 0.000 1.249 90 Y HN 0.404 nan 8.280 nan 0.000 0.549 91 G N 3.662 111.875 108.800 -0.979 0.000 2.213 91 G HA2 -0.349 3.611 3.960 0.000 0.000 0.236 91 G HA3 -0.349 3.611 3.960 0.000 0.000 0.236 91 G C 0.322 174.641 174.900 -0.968 0.000 0.991 91 G CA 0.583 45.053 45.100 -1.049 0.000 0.629 91 G HN 0.711 nan 8.290 nan 0.000 0.517 92 Y N -0.305 119.862 120.300 -0.222 0.000 2.736 92 Y HA 0.435 4.985 4.550 0.000 0.000 0.272 92 Y C 1.239 177.058 175.900 -0.136 0.000 1.118 92 Y CA 0.219 58.231 58.100 -0.147 0.000 1.248 92 Y CB 0.511 38.910 38.460 -0.102 0.000 1.437 92 Y HN 0.165 nan 8.280 nan 0.000 0.481 93 E N 1.813 122.018 120.200 0.009 0.000 2.130 93 E HA 0.091 4.441 4.350 0.000 0.000 0.284 93 E C 0.870 177.377 176.600 -0.156 0.000 1.018 93 E CA 0.331 56.703 56.400 -0.045 0.000 0.817 93 E CB 1.558 31.256 29.700 -0.005 0.000 1.078 93 E HN 0.379 nan 8.360 nan 0.000 0.396 94 S N 4.988 120.557 115.700 -0.219 0.000 2.383 94 S HA -0.198 4.272 4.470 0.000 0.000 0.229 94 S C 1.482 175.824 174.600 -0.429 0.000 1.030 94 S CA 1.011 59.009 58.200 -0.337 0.000 1.002 94 S CB -0.335 62.627 63.200 -0.397 0.000 0.829 94 S HN 0.629 nan 8.310 nan 0.000 0.467 95 H N 0.426 119.303 119.070 -0.322 0.000 2.333 95 H HA 0.100 4.657 4.556 0.000 0.000 0.302 95 H C 2.192 176.854 175.328 -1.111 0.000 1.075 95 H CA 1.804 57.469 56.048 -0.639 0.000 1.348 95 H CB -0.550 28.892 29.762 -0.532 0.000 1.393 95 H HN 0.484 nan 8.280 nan 0.000 0.509 96 M N 0.897 120.175 119.600 -0.536 0.000 2.213 96 M HA -0.109 4.371 4.480 0.000 0.000 0.263 96 M C 1.955 178.242 176.300 -0.022 0.000 1.062 96 M CA 1.362 56.520 55.300 -0.238 0.000 1.105 96 M CB -0.416 32.189 32.600 0.008 0.000 1.385 96 M HN 0.031 nan 8.290 nan 0.000 0.417 97 T N -0.029 114.447 114.554 -0.129 0.000 2.708 97 T HA -0.181 4.169 4.350 0.000 0.000 0.266 97 T C 1.677 176.383 174.700 0.010 0.000 1.037 97 T CA 1.764 63.792 62.100 -0.119 0.000 1.146 97 T CB -0.315 68.332 68.868 -0.367 0.000 0.865 97 T HN 0.608 nan 8.240 nan 0.000 0.435 98 E N 0.359 120.503 120.200 -0.093 0.000 2.077 98 E HA -0.119 4.231 4.350 0.000 0.000 0.193 98 E C 1.868 178.593 176.600 0.209 0.000 0.989 98 E CA 1.024 57.432 56.400 0.014 0.000 0.800 98 E CB -0.270 29.408 29.700 -0.037 0.000 0.746 98 E HN 0.632 nan 8.360 nan 0.000 0.452 99 F N -0.022 120.013 119.950 0.142 0.000 2.069 99 F HA -0.245 4.282 4.527 0.000 0.000 0.298 99 F C 2.210 178.071 175.800 0.101 0.000 1.113 99 F CA 0.071 58.159 58.000 0.147 0.000 1.214 99 F CB -0.131 39.062 39.000 0.321 0.000 0.978 99 F HN 0.154 nan 8.300 nan 0.000 0.474 100 L N 0.174 121.636 121.223 0.398 0.000 2.291 100 L HA -0.146 4.194 4.340 0.000 0.000 0.214 100 L C 1.826 178.781 176.870 0.142 0.000 1.120 100 L CA 1.267 56.251 54.840 0.239 0.000 0.799 100 L CB -1.246 40.937 42.059 0.206 0.000 0.925 100 L HN 0.060 nan 8.230 nan 0.000 0.446 101 N N -0.384 118.440 118.700 0.206 0.000 2.250 101 N HA -0.095 4.645 4.740 0.000 0.000 0.181 101 N C 1.670 177.223 175.510 0.073 0.000 1.017 101 N CA 1.002 54.134 53.050 0.137 0.000 0.866 101 N CB 0.057 38.625 38.487 0.135 0.000 0.985 101 N HN 0.357 nan 8.380 nan 0.000 0.429 102 K N -0.216 120.232 120.400 0.079 0.000 2.284 102 K HA 0.124 4.444 4.320 0.000 0.000 0.198 102 K C 0.108 176.709 176.600 0.001 0.000 1.048 102 K CA 0.381 56.695 56.287 0.044 0.000 0.987 102 K CB 0.326 32.865 32.500 0.064 0.000 0.800 102 K HN 0.100 nan 8.250 nan 0.000 0.486 103 L N -2.453 118.748 121.223 -0.036 0.000 2.322 103 L HA 0.579 4.920 4.340 0.000 0.000 0.252 103 L C -1.322 175.429 176.870 -0.197 0.000 1.055 103 L CA -1.090 53.673 54.840 -0.128 0.000 0.849 103 L CB 1.043 42.977 42.059 -0.208 0.000 1.446 103 L HN -0.282 nan 8.230 nan 0.000 0.416 104 D N 0.266 120.518 120.400 -0.248 0.000 2.252 104 D HA 0.497 5.138 4.640 0.000 0.000 0.245 104 D C -1.286 174.778 176.300 -0.394 0.000 1.009 104 D CA 0.249 54.076 54.000 -0.289 0.000 0.870 104 D CB 1.913 42.508 40.800 -0.343 0.000 1.251 104 D HN 0.382 nan 8.370 nan 0.000 0.460 105 F N 1.191 121.096 119.950 -0.075 0.000 2.404 105 F HA 0.258 4.785 4.527 0.000 0.000 0.354 105 F C 0.135 175.854 175.800 -0.136 0.000 1.122 105 F CA -0.830 57.157 58.000 -0.023 0.000 1.080 105 F CB 0.774 39.865 39.000 0.153 0.000 1.131 105 F HN 0.174 nan 8.300 nan 0.000 0.471 106 Y N 3.095 123.501 120.300 0.176 0.000 2.477 106 Y HA 0.422 4.972 4.550 0.000 0.000 0.349 106 Y C -0.180 175.549 175.900 -0.285 0.000 0.977 106 Y CA -0.758 57.335 58.100 -0.011 0.000 1.214 106 Y CB 0.790 39.299 38.460 0.081 0.000 1.124 106 Y HN 0.188 nan 8.280 nan 0.000 0.521 107 V N 6.318 126.217 119.914 -0.025 0.000 2.347 107 V HA 0.205 4.325 4.120 0.000 0.000 0.280 107 V C -0.215 175.836 176.094 -0.072 0.000 1.021 107 V CA -0.841 61.398 62.300 -0.102 0.000 0.847 107 V CB 1.536 33.379 31.823 0.034 0.000 0.990 107 V HN 0.621 nan 8.190 nan 0.000 0.444 108 L N 8.376 129.513 121.223 -0.144 0.000 2.287 108 L HA 0.395 4.735 4.340 0.000 0.000 0.280 108 L C -1.557 175.371 176.870 0.096 0.000 1.055 108 L CA -1.828 53.018 54.840 0.011 0.000 0.863 108 L CB 2.087 44.177 42.059 0.051 0.000 1.245 108 L HN 0.442 nan 8.230 nan 0.000 0.432 109 P HA -0.085 nan 4.420 nan 0.000 0.217 109 P C -0.427 176.967 177.300 0.156 0.000 1.150 109 P CA 0.882 64.115 63.100 0.221 0.000 0.832 109 P CB 0.288 32.221 31.700 0.387 0.000 0.787 110 V N 0.431 120.455 119.914 0.184 0.000 2.610 110 V HA 0.121 4.241 4.120 0.000 0.000 0.298 110 V C 0.764 176.847 176.094 -0.018 0.000 1.067 110 V CA -0.464 61.861 62.300 0.042 0.000 0.894 110 V CB 2.086 33.973 31.823 0.106 0.000 1.015 110 V HN -0.057 nan 8.190 nan 0.000 0.432 111 L N 3.513 124.707 121.223 -0.048 0.000 2.084 111 L HA 0.254 4.594 4.340 0.000 0.000 0.202 111 L C 1.197 177.975 176.870 -0.152 0.000 1.074 111 L CA 1.866 56.649 54.840 -0.095 0.000 0.757 111 L CB -0.144 41.805 42.059 -0.183 0.000 0.918 111 L HN 0.824 nan 8.230 nan 0.000 0.444 112 N N 1.056 119.687 118.700 -0.116 0.000 3.188 112 N HA 0.098 4.838 4.740 0.000 0.000 0.279 112 N C 1.085 176.598 175.510 0.005 0.000 1.213 112 N CA 0.066 53.092 53.050 -0.041 0.000 1.138 112 N CB -0.290 38.227 38.487 0.050 0.000 1.417 112 N HN 0.298 nan 8.380 nan 0.000 0.526 113 I N 0.044 120.509 120.570 -0.176 0.000 2.252 113 I HA -0.224 3.946 4.170 0.000 0.000 0.245 113 I C 1.251 177.288 176.117 -0.132 0.000 1.102 113 I CA 0.857 61.938 61.300 -0.365 0.000 1.385 113 I CB 0.055 37.511 38.000 -0.907 0.000 1.064 113 I HN 0.274 nan 8.210 nan 0.000 0.414 114 D N 0.971 121.336 120.400 -0.057 0.000 2.117 114 D HA -0.135 4.505 4.640 0.000 0.000 0.197 114 D C 2.241 178.632 176.300 0.151 0.000 0.987 114 D CA 1.631 55.654 54.000 0.039 0.000 0.829 114 D CB -0.659 40.181 40.800 0.066 0.000 0.961 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 G N -0.377 108.564 108.800 0.235 0.000 2.408 115 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 115 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 115 G C 1.583 176.792 174.900 0.515 0.000 1.150 115 G CA 0.480 45.835 45.100 0.426 0.000 0.776 115 G HN 0.243 nan 8.290 nan 0.000 0.542 116 Y N 1.377 121.863 120.300 0.310 0.000 2.145 116 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 116 Y C 2.592 178.708 175.900 0.359 0.000 1.145 116 Y CA 1.116 59.421 58.100 0.342 0.000 1.148 116 Y CB -0.273 38.322 38.460 0.225 0.000 0.981 116 Y HN 0.186 nan 8.280 nan 0.000 0.507 117 I N -1.173 119.525 120.570 0.214 0.000 2.264 117 I HA -0.364 3.806 4.170 0.000 0.000 0.248 117 I C 2.082 178.321 176.117 0.203 0.000 1.111 117 I CA 1.740 63.114 61.300 0.123 0.000 1.382 117 I CB -0.596 37.475 38.000 0.119 0.000 1.060 117 I HN 0.230 nan 8.210 nan 0.000 0.418 118 Y N 1.863 122.217 120.300 0.090 0.000 2.274 118 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 118 Y C 2.860 178.823 175.900 0.104 0.000 1.145 118 Y CA 1.952 60.059 58.100 0.012 0.000 1.203 118 Y CB -0.405 37.937 38.460 -0.197 0.000 0.984 118 Y HN 0.295 nan 8.280 nan 0.000 0.533 119 T N -4.116 110.628 114.554 0.317 0.000 3.035 119 T HA -0.183 4.168 4.350 0.000 0.000 0.268 119 T C 1.427 176.262 174.700 0.225 0.000 1.109 119 T CA 1.037 63.312 62.100 0.292 0.000 1.119 119 T CB -0.663 68.523 68.868 0.530 0.000 0.900 119 T HN 0.451 nan 8.240 nan 0.000 0.503 120 W N 2.110 123.431 121.300 0.035 0.000 2.640 120 W HA 0.183 4.843 4.660 0.000 0.000 0.268 120 W C 2.703 179.200 176.519 -0.036 0.000 1.263 120 W CA 0.951 58.299 57.345 0.005 0.000 1.344 120 W CB 0.046 29.403 29.460 -0.172 0.000 1.093 120 W HN 0.471 nan 8.180 nan 0.000 0.603 121 T N -4.450 110.159 114.554 0.091 0.000 3.018 121 T HA 0.184 4.534 4.350 0.000 0.000 0.246 121 T C 1.558 176.164 174.700 -0.156 0.000 1.026 121 T CA 0.515 62.609 62.100 -0.009 0.000 1.081 121 T CB 0.231 69.096 68.868 -0.006 0.000 0.970 121 T HN -0.211 nan 8.240 nan 0.000 0.475 122 K N 0.309 120.492 120.400 -0.362 0.000 2.585 122 K HA 0.296 4.616 4.320 0.000 0.000 0.198 122 K C -0.219 176.135 176.600 -0.409 0.000 1.403 122 K CA 0.160 56.147 56.287 -0.500 0.000 1.021 122 K CB 0.446 32.359 32.500 -0.979 0.000 1.558 122 K HN 0.258 nan 8.250 nan 0.000 0.524 123 N N 1.168 119.604 118.700 -0.440 0.000 2.594 123 N HA 0.102 4.842 4.740 0.000 0.000 0.280 123 N C 0.140 175.661 175.510 0.018 0.000 1.156 123 N CA -0.008 52.968 53.050 -0.124 0.000 0.831 123 N CB 1.455 39.982 38.487 0.066 0.000 1.379 123 N HN -0.183 nan 8.380 nan 0.000 0.536 124 R N 2.975 123.444 120.500 -0.051 0.000 2.200 124 R HA 0.121 4.461 4.340 0.000 0.000 0.234 124 R C 0.863 177.110 176.300 -0.089 0.000 1.127 124 R CA 1.620 57.639 56.100 -0.136 0.000 0.989 124 R CB 0.013 30.145 30.300 -0.280 0.000 0.869 124 R HN 0.560 nan 8.270 nan 0.000 0.459 125 M N -0.619 118.995 119.600 0.024 0.000 2.419 125 M HA 0.087 4.567 4.480 0.000 0.000 0.252 125 M C -0.351 176.006 176.300 0.095 0.000 1.143 125 M CA -0.357 54.952 55.300 0.014 0.000 0.985 125 M CB -0.522 32.096 32.600 0.032 0.000 1.489 125 M HN 0.190 nan 8.290 nan 0.000 0.484 126 W N 1.917 123.253 121.300 0.061 0.000 2.170 126 W HA -0.014 4.647 4.660 0.000 0.000 0.342 126 W C 1.054 177.619 176.519 0.076 0.000 1.294 126 W CA 0.693 58.118 57.345 0.133 0.000 1.246 126 W CB 0.772 30.440 29.460 0.347 0.000 1.156 126 W HN 0.309 nan 8.180 nan 0.000 0.572 127 R N 2.724 122.853 120.500 -0.618 0.000 2.215 127 R HA 0.090 4.430 4.340 0.000 0.000 0.190 127 R C 0.573 176.734 176.300 -0.231 0.000 0.968 127 R CA 0.193 56.073 56.100 -0.367 0.000 1.122 127 R CB 0.189 30.217 30.300 -0.453 0.000 1.151 127 R HN 0.325 nan 8.270 nan 0.000 0.582 128 K N 0.813 120.850 120.400 -0.604 0.000 2.440 128 K HA 0.119 4.439 4.320 0.000 0.000 0.252 128 K C 0.417 177.167 176.600 0.250 0.000 1.044 128 K CA 0.181 56.393 56.287 -0.125 0.000 0.962 128 K CB 0.515 32.900 32.500 -0.191 0.000 1.269 128 K HN 0.166 nan 8.250 nan 0.000 0.505 129 T N -1.024 113.664 114.554 0.224 0.000 2.753 129 T HA 0.182 4.532 4.350 0.000 0.000 0.309 129 T C 0.777 175.632 174.700 0.259 0.000 1.043 129 T CA -0.436 61.789 62.100 0.209 0.000 0.964 129 T CB 0.465 69.367 68.868 0.057 0.000 1.206 129 T HN 0.343 nan 8.240 nan 0.000 0.528 130 R N 0.373 120.902 120.500 0.048 0.000 2.629 130 R HA 0.272 4.612 4.340 0.000 0.000 0.386 130 R C 0.518 176.621 176.300 -0.329 0.000 1.071 130 R CA -0.240 55.800 56.100 -0.101 0.000 1.104 130 R CB -0.165 30.062 30.300 -0.122 0.000 1.370 130 R HN 0.847 nan 8.270 nan 0.000 0.574 131 S N 0.361 115.716 115.700 -0.575 0.000 2.603 131 S HA 0.221 4.692 4.470 0.000 0.000 0.268 131 S C 0.738 174.878 174.600 -0.766 0.000 1.317 131 S CA -0.456 56.865 58.200 -1.465 0.000 1.012 131 S CB 1.202 63.750 63.200 -1.086 0.000 0.926 131 S HN 0.256 nan 8.310 nan 0.000 0.539 132 T N 0.503 114.627 114.554 -0.716 0.000 2.849 132 T HA 0.437 4.787 4.350 0.000 0.000 0.284 132 T C -0.448 174.182 174.700 -0.116 0.000 1.004 132 T CA -0.931 61.046 62.100 -0.205 0.000 1.021 132 T CB 0.119 68.990 68.868 0.005 0.000 1.013 132 T HN 0.680 nan 8.240 nan 0.000 0.527 133 N N 0.333 119.000 118.700 -0.055 0.000 2.258 133 N HA 0.509 5.249 4.740 0.000 0.000 0.299 133 N C -0.647 174.854 175.510 -0.014 0.000 1.047 133 N CA -0.581 52.454 53.050 -0.025 0.000 0.814 133 N CB 2.087 40.528 38.487 -0.076 0.000 1.413 133 N HN 0.994 nan 8.380 nan 0.000 0.478 134 A N 0.355 123.181 122.820 0.010 0.000 2.520 134 A HA 0.471 4.791 4.320 0.000 0.000 0.245 134 A C 1.312 178.892 177.584 -0.005 0.000 1.072 134 A CA 0.918 52.962 52.037 0.011 0.000 0.761 134 A CB -0.493 18.522 19.000 0.025 0.000 1.004 134 A HN 1.008 nan 8.150 nan 0.000 0.499 135 G N 0.727 109.524 108.800 -0.005 0.000 2.159 135 G HA2 -0.052 3.908 3.960 0.000 0.000 0.256 135 G HA3 -0.052 3.908 3.960 0.000 0.000 0.256 135 G C 0.393 175.279 174.900 -0.023 0.000 0.977 135 G CA 1.019 46.113 45.100 -0.011 0.000 0.652 135 G HN 2.051 nan 8.290 nan 0.000 0.531 136 T N -1.945 112.591 114.554 -0.030 0.000 2.821 136 T HA 0.594 4.944 4.350 0.000 0.000 0.306 136 T C 1.311 175.993 174.700 -0.030 0.000 1.313 136 T CA 1.126 63.203 62.100 -0.039 0.000 1.012 136 T CB 1.111 69.937 68.868 -0.070 0.000 1.298 136 T HN 0.886 nan 8.240 nan 0.000 0.502 137 T N -0.548 113.992 114.554 -0.024 0.000 3.081 137 T HA 0.205 4.555 4.350 0.000 0.000 0.250 137 T C 1.013 175.702 174.700 -0.018 0.000 1.100 137 T CA -0.020 62.070 62.100 -0.016 0.000 1.038 137 T CB -0.772 68.093 68.868 -0.005 0.000 0.962 137 T HN 0.564 nan 8.240 nan 0.000 0.516 138 c N 2.867 121.450 118.600 -0.029 0.000 2.653 138 c HA 0.452 5.022 4.570 0.000 0.000 0.421 138 c C 0.538 174.618 174.090 -0.017 0.000 1.334 138 c CA -1.018 55.302 56.329 -0.015 0.000 1.885 138 c CB -0.964 41.513 42.510 -0.054 0.000 2.645 138 c HN 0.480 nan 8.230 nan 0.000 0.601 139 I N 2.942 123.546 120.570 0.057 0.000 2.412 139 I HA 0.668 4.838 4.170 0.000 0.000 0.296 139 I C 0.622 176.853 176.117 0.190 0.000 0.987 139 I CA 0.681 62.010 61.300 0.047 0.000 1.180 139 I CB 0.608 38.570 38.000 -0.063 0.000 1.340 139 I HN 1.019 nan 8.210 nan 0.000 0.455 140 G N 4.208 113.066 108.800 0.096 0.000 2.675 140 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 140 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 140 G C -0.715 174.302 174.900 0.194 0.000 1.215 140 G CA -0.950 44.248 45.100 0.164 0.000 0.777 140 G HN 0.644 nan 8.290 nan 0.000 0.638 141 T N 1.125 115.772 114.554 0.156 0.000 2.887 141 T HA 0.533 4.883 4.350 0.000 0.000 0.288 141 T C -0.501 174.256 174.700 0.096 0.000 1.021 141 T CA -0.383 61.814 62.100 0.162 0.000 1.000 141 T CB 1.845 70.733 68.868 0.033 0.000 1.034 141 T HN 0.735 nan 8.240 nan 0.000 0.467 142 D N 3.334 123.791 120.400 0.094 0.000 2.338 142 D HA 0.156 4.796 4.640 0.000 0.000 0.255 142 D C -1.161 175.260 176.300 0.202 0.000 1.237 142 D CA -2.174 51.921 54.000 0.158 0.000 0.883 142 D CB 1.352 42.240 40.800 0.147 0.000 1.087 142 D HN 0.095 nan 8.370 nan 0.000 0.485 143 P HA -0.140 nan 4.420 nan 0.000 0.218 143 P C 0.711 178.295 177.300 0.474 0.000 1.148 143 P CA 0.738 63.943 63.100 0.175 0.000 0.822 143 P CB 0.370 32.039 31.700 -0.051 0.000 0.784 144 N N -0.473 118.577 118.700 0.585 0.000 2.362 144 N HA 0.011 4.751 4.740 0.000 0.000 0.204 144 N C 0.869 176.635 175.510 0.427 0.000 1.166 144 N CA 0.105 53.517 53.050 0.604 0.000 0.831 144 N CB -0.241 38.533 38.487 0.479 0.000 1.008 144 N HN -0.115 nan 8.380 nan 0.000 0.472 145 R N -0.853 119.856 120.500 0.348 0.000 2.535 145 R HA 0.230 4.570 4.340 0.000 0.000 0.323 145 R C 0.368 176.844 176.300 0.293 0.000 0.979 145 R CA -0.059 56.180 56.100 0.233 0.000 1.120 145 R CB -0.304 30.050 30.300 0.090 0.000 1.306 145 R HN 0.264 nan 8.270 nan 0.000 0.540 146 N N -0.004 118.889 118.700 0.323 0.000 2.203 146 N HA 0.115 4.855 4.740 0.000 0.000 0.207 146 N C -0.648 174.813 175.510 -0.081 0.000 1.130 146 N CA -0.038 53.106 53.050 0.155 0.000 0.861 146 N CB 0.467 38.909 38.487 -0.074 0.000 1.005 146 N HN -0.106 nan 8.380 nan 0.000 0.507 147 F N 0.678 120.694 119.950 0.109 0.000 2.408 147 F HA 0.192 4.719 4.527 0.000 0.000 0.325 147 F C 1.008 176.822 175.800 0.024 0.000 1.082 147 F CA -0.819 57.137 58.000 -0.073 0.000 1.032 147 F CB 0.724 39.698 39.000 -0.044 0.000 1.259 147 F HN -0.147 nan 8.300 nan 0.000 0.503 148 D N 1.865 122.300 120.400 0.058 0.000 2.801 148 D HA 0.341 4.981 4.640 0.000 0.000 0.232 148 D C -0.887 175.610 176.300 0.328 0.000 1.128 148 D CA 0.228 54.320 54.000 0.154 0.000 1.003 148 D CB -0.469 40.392 40.800 0.102 0.000 1.110 148 D HN 0.516 nan 8.370 nan 0.000 0.477 149 A N 0.620 123.578 122.820 0.229 0.000 2.466 149 A HA 0.586 4.906 4.320 0.000 0.000 0.291 149 A C 1.037 178.293 177.584 -0.547 0.000 1.234 149 A CA -0.330 51.673 52.037 -0.058 0.000 0.752 149 A CB 0.702 19.879 19.000 0.295 0.000 1.153 149 A HN 0.349 nan 8.150 nan 0.000 0.458 150 G N 1.230 109.485 108.800 -0.908 0.000 2.422 150 G HA2 -0.283 3.677 3.960 0.000 0.000 0.301 150 G HA3 -0.283 3.677 3.960 0.000 0.000 0.301 150 G C 0.284 175.100 174.900 -0.139 0.000 0.981 150 G CA 0.723 45.481 45.100 -0.569 0.000 0.994 150 G HN 1.589 nan 8.290 nan 0.000 0.514 151 W N -0.942 120.258 121.300 -0.166 0.000 2.476 151 W HA 0.259 4.919 4.660 0.000 0.000 0.338 151 W C 1.287 177.771 176.519 -0.058 0.000 1.328 151 W CA 0.579 57.875 57.345 -0.081 0.000 1.300 151 W CB -0.157 29.259 29.460 -0.073 0.000 1.252 151 W HN 0.965 nan 8.180 nan 0.000 0.568 152 c N 5.155 123.216 118.600 -0.899 0.000 4.331 152 c HA -0.300 4.270 4.570 0.000 0.000 0.293 152 c C 1.954 175.754 174.090 -0.484 0.000 1.436 152 c CA 1.973 57.724 56.329 -0.964 0.000 1.993 152 c CB -2.520 38.888 42.510 -1.837 0.000 1.266 152 c HN 0.936 nan 8.230 nan 0.000 0.795 153 T N -4.253 110.144 114.554 -0.263 0.000 3.037 153 T HA 0.356 4.706 4.350 0.000 0.000 0.252 153 T C 0.545 175.195 174.700 -0.084 0.000 1.073 153 T CA 1.163 63.182 62.100 -0.134 0.000 1.091 153 T CB 0.547 69.381 68.868 -0.057 0.000 0.935 153 T HN 0.893 nan 8.240 nan 0.000 0.488 154 T N -0.814 113.692 114.554 -0.080 0.000 2.885 154 T HA 0.480 4.831 4.350 0.000 0.000 0.322 154 T C 0.414 175.082 174.700 -0.053 0.000 1.387 154 T CA 0.356 62.429 62.100 -0.045 0.000 1.041 154 T CB 0.931 69.798 68.868 -0.002 0.000 1.287 154 T HN 0.868 nan 8.240 nan 0.000 0.491 155 G N 1.135 109.901 108.800 -0.056 0.000 2.258 155 G HA2 0.184 4.144 3.960 0.000 0.000 0.274 155 G HA3 0.184 4.144 3.960 0.000 0.000 0.274 155 G C 0.223 175.067 174.900 -0.094 0.000 1.021 155 G CA 0.592 45.645 45.100 -0.078 0.000 0.798 155 G HN 1.412 nan 8.290 nan 0.000 0.507 156 A N -1.639 121.118 122.820 -0.104 0.000 2.593 156 A HA 0.943 5.264 4.320 0.000 0.000 0.290 156 A C -0.169 177.353 177.584 -0.104 0.000 1.126 156 A CA 0.478 52.445 52.037 -0.115 0.000 0.695 156 A CB 1.600 20.492 19.000 -0.180 0.000 1.290 156 A HN 1.599 nan 8.150 nan 0.000 0.414 157 S N -1.007 114.655 115.700 -0.063 0.000 2.513 157 S HA 0.562 5.032 4.470 0.000 0.000 0.299 157 S C 0.800 175.444 174.600 0.073 0.000 1.087 157 S CA 0.333 58.530 58.200 -0.005 0.000 1.012 157 S CB 1.270 64.486 63.200 0.026 0.000 1.044 157 S HN 1.463 nan 8.310 nan 0.000 0.485 158 T N -0.124 114.471 114.554 0.068 0.000 3.107 158 T HA 0.188 4.538 4.350 0.000 0.000 0.249 158 T C 0.124 174.945 174.700 0.202 0.000 1.096 158 T CA -0.145 62.056 62.100 0.167 0.000 1.012 158 T CB -0.194 68.707 68.868 0.056 0.000 0.977 158 T HN 0.475 nan 8.240 nan 0.000 0.527 159 D N 2.400 122.852 120.400 0.087 0.000 2.313 159 D HA 0.274 4.914 4.640 0.000 0.000 0.239 159 D C -1.835 174.254 176.300 -0.352 0.000 1.142 159 D CA -2.560 51.383 54.000 -0.095 0.000 0.847 159 D CB 2.054 42.816 40.800 -0.064 0.000 1.082 159 D HN -0.031 nan 8.370 nan 0.000 0.480 160 P HA -0.061 nan 4.420 nan 0.000 0.221 160 P C 1.026 178.051 177.300 -0.457 0.000 1.145 160 P CA 0.689 63.080 63.100 -1.183 0.000 0.795 160 P CB 0.243 31.469 31.700 -0.790 0.000 0.775 161 c N -1.735 116.713 118.600 -0.254 0.000 2.539 161 c HA 0.118 4.688 4.570 0.000 0.000 0.268 161 c C 0.925 174.964 174.090 -0.084 0.000 1.395 161 c CA -0.113 56.145 56.329 -0.117 0.000 1.757 161 c CB -1.329 41.134 42.510 -0.079 0.000 1.851 161 c HN 0.204 nan 8.230 nan 0.000 0.545 162 D N 0.889 121.241 120.400 -0.081 0.000 2.283 162 D HA 0.099 4.739 4.640 0.000 0.000 0.248 162 D C 1.081 177.348 176.300 -0.055 0.000 1.072 162 D CA -0.122 53.847 54.000 -0.051 0.000 0.929 162 D CB 0.545 41.331 40.800 -0.024 0.000 1.182 162 D HN 0.171 nan 8.370 nan 0.000 0.433 163 E N -0.068 120.072 120.200 -0.100 0.000 2.268 163 E HA -0.094 4.256 4.350 0.000 0.000 0.195 163 E C 1.096 177.636 176.600 -0.101 0.000 0.995 163 E CA 0.964 57.269 56.400 -0.159 0.000 0.836 163 E CB -0.019 29.574 29.700 -0.178 0.000 0.763 163 E HN 0.511 nan 8.360 nan 0.000 0.491 164 T N -2.001 112.525 114.554 -0.047 0.000 3.243 164 T HA 0.052 4.402 4.350 0.000 0.000 0.264 164 T C 0.267 174.993 174.700 0.044 0.000 1.000 164 T CA -0.690 61.400 62.100 -0.015 0.000 0.901 164 T CB -0.689 68.143 68.868 -0.060 0.000 1.083 164 T HN -0.068 nan 8.240 nan 0.000 0.559 165 Y N 2.315 122.582 120.300 -0.055 0.000 2.810 165 Y HA 0.183 4.733 4.550 0.000 0.000 0.332 165 Y C 1.507 177.414 175.900 0.011 0.000 1.243 165 Y CA -1.446 56.634 58.100 -0.033 0.000 1.537 165 Y CB 0.299 38.743 38.460 -0.027 0.000 1.265 165 Y HN 0.545 nan 8.280 nan 0.000 0.572 166 c N 4.327 122.627 118.600 -0.499 0.000 2.697 166 c HA 0.677 5.247 4.570 0.000 0.000 0.267 166 c C 1.087 174.992 174.090 -0.308 0.000 1.278 166 c CA 0.017 56.141 56.329 -0.342 0.000 1.708 166 c CB -1.524 40.713 42.510 -0.454 0.000 1.860 166 c HN 1.433 nan 8.230 nan 0.000 0.589 167 G N 1.191 109.272 108.800 -1.199 0.000 2.728 167 G HA2 -0.062 3.898 3.960 0.000 0.000 0.294 167 G HA3 -0.062 3.898 3.960 0.000 0.000 0.294 167 G C 0.539 175.385 174.900 -0.091 0.000 1.342 167 G CA 0.386 45.098 45.100 -0.647 0.000 0.866 167 G HN 1.243 nan 8.290 nan 0.000 0.534 168 S N -0.719 115.013 115.700 0.053 0.000 2.470 168 S HA 0.614 5.084 4.470 0.000 0.000 0.225 168 S C 1.078 175.695 174.600 0.028 0.000 1.006 168 S CA 1.724 60.007 58.200 0.138 0.000 0.934 168 S CB 0.181 63.428 63.200 0.078 0.000 0.778 168 S HN 2.510 nan 8.310 nan 0.000 0.517 169 A N 0.176 122.805 122.820 -0.317 0.000 2.586 169 A HA 0.769 5.089 4.320 0.000 0.000 0.291 169 A C -0.564 176.251 177.584 -1.281 0.000 1.062 169 A CA -0.546 50.878 52.037 -1.022 0.000 0.666 169 A CB 0.190 18.860 19.000 -0.550 0.000 1.281 169 A HN 0.988 nan 8.150 nan 0.000 0.421 170 A N 0.386 122.122 122.820 -1.806 0.000 2.540 170 A HA 0.483 4.803 4.320 0.000 0.000 0.239 170 A C 0.671 177.841 177.584 -0.691 0.000 1.061 170 A CA 1.204 52.510 52.037 -1.218 0.000 0.758 170 A CB -0.749 17.726 19.000 -0.876 0.000 0.991 170 A HN 1.467 nan 8.150 nan 0.000 0.502 171 E N 0.707 120.547 120.200 -0.599 0.000 3.070 171 E HA -0.247 4.103 4.350 0.000 0.000 0.285 171 E C 1.146 177.525 176.600 -0.368 0.000 0.972 171 E CA 0.765 56.853 56.400 -0.520 0.000 0.915 171 E CB -2.076 27.335 29.700 -0.482 0.000 1.466 171 E HN 1.061 nan 8.360 nan 0.000 0.432 172 S N -0.581 114.917 115.700 -0.337 0.000 2.447 172 S HA -0.091 4.379 4.470 0.000 0.000 0.233 172 S C 0.806 175.312 174.600 -0.158 0.000 1.006 172 S CA 0.511 58.579 58.200 -0.221 0.000 0.957 172 S CB 0.249 63.337 63.200 -0.186 0.000 0.773 172 S HN 0.176 nan 8.310 nan 0.000 0.507 173 E N 1.662 121.748 120.200 -0.190 0.000 2.313 173 E HA 0.280 4.630 4.350 0.000 0.000 0.276 173 E C 0.537 177.054 176.600 -0.138 0.000 1.031 173 E CA -0.233 56.084 56.400 -0.138 0.000 0.857 173 E CB 1.006 30.613 29.700 -0.155 0.000 1.040 173 E HN 0.353 nan 8.360 nan 0.000 0.408 174 K N 1.857 122.222 120.400 -0.059 0.000 2.103 174 K HA -0.209 4.111 4.320 0.000 0.000 0.207 174 K C 1.457 178.001 176.600 -0.094 0.000 1.048 174 K CA 1.496 57.749 56.287 -0.057 0.000 0.930 174 K CB 0.139 32.640 32.500 0.001 0.000 0.716 174 K HN 0.328 nan 8.250 nan 0.000 0.444 175 E N -0.230 119.907 120.200 -0.105 0.000 2.072 175 E HA -0.131 4.219 4.350 0.000 0.000 0.191 175 E C 2.115 178.615 176.600 -0.168 0.000 0.985 175 E CA 1.845 58.171 56.400 -0.124 0.000 0.801 175 E CB -0.275 29.342 29.700 -0.139 0.000 0.750 175 E HN 0.454 nan 8.360 nan 0.000 0.452 176 T N -0.830 113.558 114.554 -0.277 0.000 2.896 176 T HA -0.076 4.274 4.350 0.000 0.000 0.263 176 T C 1.875 176.297 174.700 -0.465 0.000 1.050 176 T CA 1.154 62.967 62.100 -0.478 0.000 1.140 176 T CB -0.110 68.222 68.868 -0.893 0.000 0.877 176 T HN -0.073 nan 8.240 nan 0.000 0.457 177 K N 2.484 122.672 120.400 -0.354 0.000 2.063 177 K HA 0.148 4.468 4.320 0.000 0.000 0.208 177 K C 2.414 178.925 176.600 -0.149 0.000 1.048 177 K CA 1.594 57.721 56.287 -0.268 0.000 0.928 177 K CB -1.113 31.268 32.500 -0.197 0.000 0.713 177 K HN 0.406 nan 8.250 nan 0.000 0.442 178 A N 0.564 123.329 122.820 -0.093 0.000 1.902 178 A HA -0.103 4.217 4.320 0.000 0.000 0.217 178 A C 2.110 179.732 177.584 0.063 0.000 1.181 178 A CA 1.612 53.645 52.037 -0.008 0.000 0.623 178 A CB -0.761 18.235 19.000 -0.008 0.000 0.818 178 A HN 0.366 nan 8.150 nan 0.000 0.443 179 L N -0.218 121.042 121.223 0.062 0.000 2.027 179 L HA -0.015 4.325 4.340 0.000 0.000 0.206 179 L C 2.675 179.630 176.870 0.141 0.000 1.074 179 L CA 2.205 57.148 54.840 0.172 0.000 0.745 179 L CB -1.092 41.139 42.059 0.285 0.000 0.898 179 L HN 0.347 nan 8.230 nan 0.000 0.433 180 A N -0.963 121.848 122.820 -0.015 0.000 1.933 180 A HA -0.206 4.114 4.320 0.000 0.000 0.218 180 A C 2.008 179.628 177.584 0.060 0.000 1.175 180 A CA 1.767 53.694 52.037 -0.184 0.000 0.628 180 A CB -0.776 17.857 19.000 -0.612 0.000 0.814 180 A HN 0.504 nan 8.150 nan 0.000 0.444 181 D N -1.151 119.266 120.400 0.028 0.000 2.117 181 D HA -0.132 4.509 4.640 0.000 0.000 0.197 181 D C 1.599 177.953 176.300 0.090 0.000 0.987 181 D CA 1.231 55.264 54.000 0.056 0.000 0.829 181 D CB -0.395 40.425 40.800 0.034 0.000 0.961 181 D HN 0.479 nan 8.370 nan 0.000 0.460 182 F N 1.118 121.077 119.950 0.016 0.000 2.113 182 F HA -0.084 4.443 4.527 0.000 0.000 0.297 182 F C 2.181 177.970 175.800 -0.019 0.000 1.103 182 F CA 1.093 59.095 58.000 0.003 0.000 1.248 182 F CB -0.165 38.852 39.000 0.028 0.000 0.999 182 F HN -0.125 nan 8.300 nan 0.000 0.475 183 I N 0.044 120.673 120.570 0.099 0.000 2.226 183 I HA -0.278 3.892 4.170 0.000 0.000 0.245 183 I C 2.524 178.623 176.117 -0.029 0.000 1.100 183 I CA 1.225 62.527 61.300 0.003 0.000 1.374 183 I CB -0.512 37.558 38.000 0.117 0.000 1.057 183 I HN 0.094 nan 8.210 nan 0.000 0.413 184 R N 0.696 121.251 120.500 0.093 0.000 2.105 184 R HA -0.148 4.192 4.340 0.000 0.000 0.239 184 R C 1.908 178.171 176.300 -0.062 0.000 1.135 184 R CA 1.365 57.491 56.100 0.044 0.000 0.967 184 R CB -0.345 30.027 30.300 0.119 0.000 0.861 184 R HN 0.411 nan 8.270 nan 0.000 0.442 185 N N 0.498 119.121 118.700 -0.129 0.000 2.459 185 N HA -0.046 4.694 4.740 0.000 0.000 0.181 185 N C -0.234 175.139 175.510 -0.228 0.000 1.046 185 N CA 0.731 53.680 53.050 -0.169 0.000 0.904 185 N CB 0.085 38.457 38.487 -0.192 0.000 0.964 185 N HN 0.195 nan 8.380 nan 0.000 0.444 186 N N 0.395 118.910 118.700 -0.308 0.000 2.626 186 N HA 0.033 4.773 4.740 0.000 0.000 0.249 186 N C 0.380 175.822 175.510 -0.113 0.000 1.021 186 N CA 0.073 52.971 53.050 -0.254 0.000 0.886 186 N CB 1.585 39.785 38.487 -0.478 0.000 1.149 186 N HN 0.005 nan 8.380 nan 0.000 0.517 187 S N 0.840 116.524 115.700 -0.027 0.000 2.429 187 S HA -0.367 4.103 4.470 0.000 0.000 0.279 187 S C 1.563 176.176 174.600 0.023 0.000 1.375 187 S CA 2.315 60.510 58.200 -0.008 0.000 1.469 187 S CB -1.240 61.955 63.200 -0.009 0.000 1.926 187 S HN 0.656 nan 8.310 nan 0.000 0.772 188 S N 0.855 116.584 115.700 0.047 0.000 2.483 188 S HA 0.432 4.902 4.470 0.000 0.000 0.221 188 S C 0.626 175.307 174.600 0.134 0.000 1.030 188 S CA 0.013 58.269 58.200 0.092 0.000 0.925 188 S CB -0.370 62.908 63.200 0.130 0.000 0.795 188 S HN 0.648 nan 8.310 nan 0.000 0.511 189 I N 2.820 123.478 120.570 0.146 0.000 2.379 189 I HA 0.244 4.414 4.170 0.000 0.000 0.290 189 I C 0.841 177.057 176.117 0.166 0.000 1.063 189 I CA -0.424 61.002 61.300 0.211 0.000 1.351 189 I CB 1.035 39.175 38.000 0.234 0.000 1.410 189 I HN 0.091 nan 8.210 nan 0.000 0.505 190 K N 4.941 125.460 120.400 0.197 0.000 2.367 190 K HA 0.418 4.738 4.320 0.000 0.000 0.195 190 K C 0.146 176.931 176.600 0.307 0.000 1.060 190 K CA 0.193 56.606 56.287 0.209 0.000 1.022 190 K CB 0.987 33.600 32.500 0.189 0.000 0.894 190 K HN 0.637 nan 8.250 nan 0.000 0.540 191 A N 0.576 123.589 122.820 0.321 0.000 2.539 191 A HA 0.610 4.930 4.320 0.000 0.000 0.296 191 A C -2.018 175.832 177.584 0.444 0.000 1.073 191 A CA -0.629 51.643 52.037 0.391 0.000 0.700 191 A CB 1.273 20.498 19.000 0.376 0.000 1.296 191 A HN 0.134 nan 8.150 nan 0.000 0.405 192 Y N 1.622 122.108 120.300 0.310 0.000 2.361 192 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 192 Y C -1.561 174.554 175.900 0.357 0.000 0.965 192 Y CA -0.969 57.333 58.100 0.338 0.000 1.091 192 Y CB 1.452 40.047 38.460 0.225 0.000 1.182 192 Y HN 0.593 nan 8.280 nan 0.000 0.450 193 L N 6.161 127.224 121.223 -0.267 0.000 2.376 193 L HA 0.539 4.879 4.340 0.000 0.000 0.275 193 L C -0.484 176.171 176.870 -0.358 0.000 0.987 193 L CA -0.791 53.976 54.840 -0.121 0.000 0.828 193 L CB 2.218 44.290 42.059 0.022 0.000 1.249 193 L HN 0.638 nan 8.230 nan 0.000 0.409 194 T N 4.301 118.744 114.554 -0.186 0.000 2.812 194 T HA 0.607 4.957 4.350 0.000 0.000 0.282 194 T C -0.589 174.192 174.700 0.135 0.000 0.990 194 T CA -0.448 61.582 62.100 -0.117 0.000 0.960 194 T CB 0.663 69.445 68.868 -0.144 0.000 0.948 194 T HN 0.247 nan 8.240 nan 0.000 0.438 195 I N 6.160 126.766 120.570 0.061 0.000 2.336 195 I HA 0.457 4.627 4.170 0.000 0.000 0.292 195 I C 0.585 176.739 176.117 0.060 0.000 0.991 195 I CA -0.540 60.834 61.300 0.123 0.000 1.227 195 I CB 0.849 38.899 38.000 0.084 0.000 1.366 195 I HN 0.703 nan 8.210 nan 0.000 0.466 196 H N 3.233 122.406 119.070 0.171 0.000 2.908 196 H HA 0.676 5.232 4.556 0.000 0.000 0.350 196 H C -0.459 175.028 175.328 0.264 0.000 1.217 196 H CA -0.586 55.597 56.048 0.224 0.000 1.168 196 H CB 2.657 32.542 29.762 0.205 0.000 1.891 196 H HN 0.629 nan 8.280 nan 0.000 0.566 197 S N 0.049 116.034 115.700 0.475 0.000 2.618 197 S HA 0.563 5.034 4.470 0.000 0.000 0.277 197 S C -1.372 173.508 174.600 0.467 0.000 1.138 197 S CA -0.840 57.615 58.200 0.426 0.000 0.844 197 S CB 1.975 65.448 63.200 0.454 0.000 1.127 197 S HN 0.615 nan 8.310 nan 0.000 0.474 198 Y N -1.529 118.858 120.300 0.145 0.000 2.686 198 Y HA 0.926 5.476 4.550 0.000 0.000 0.330 198 Y C 0.744 176.607 175.900 -0.063 0.000 1.082 198 Y CA -0.884 57.219 58.100 0.006 0.000 1.158 198 Y CB 1.226 39.620 38.460 -0.111 0.000 1.333 198 Y HN 0.744 nan 8.280 nan 0.000 0.519 199 S N -1.722 113.983 115.700 0.009 0.000 4.596 199 S HA -0.120 4.350 4.470 0.000 0.000 0.057 199 S C -0.597 173.861 174.600 -0.237 0.000 0.865 199 S CA 0.060 58.188 58.200 -0.121 0.000 0.941 199 S CB -0.922 62.137 63.200 -0.235 0.000 0.424 199 S HN 0.789 nan 8.310 nan 0.000 0.794 200 Q N 0.256 119.816 119.800 -0.399 0.000 2.455 200 Q HA -0.140 4.200 4.340 0.000 0.000 0.343 200 Q C -0.714 174.691 176.000 -0.992 0.000 1.458 200 Q CA 1.108 56.258 55.803 -1.089 0.000 0.923 200 Q CB -1.173 27.102 28.738 -0.771 0.000 1.149 200 Q HN 0.635 nan 8.270 nan 0.000 0.357 201 M N 0.879 120.122 119.600 -0.595 0.000 2.531 201 M HA 0.606 5.086 4.480 0.000 0.000 0.286 201 M C -0.656 175.640 176.300 -0.008 0.000 1.232 201 M CA -0.758 54.437 55.300 -0.176 0.000 0.877 201 M CB 2.196 34.688 32.600 -0.180 0.000 1.726 201 M HN 0.159 nan 8.290 nan 0.000 0.463 202 I N 3.495 124.059 120.570 -0.010 0.000 2.355 202 I HA 0.380 4.550 4.170 0.000 0.000 0.288 202 I C -1.133 174.956 176.117 -0.046 0.000 0.999 202 I CA -0.817 60.342 61.300 -0.235 0.000 1.163 202 I CB 1.182 38.909 38.000 -0.455 0.000 1.316 202 I HN 0.329 nan 8.210 nan 0.000 0.454 203 L N 7.150 128.346 121.223 -0.045 0.000 2.334 203 L HA 0.556 4.896 4.340 0.000 0.000 0.272 203 L C -0.357 176.568 176.870 0.092 0.000 1.020 203 L CA -0.732 54.063 54.840 -0.074 0.000 0.812 203 L CB 1.121 43.082 42.059 -0.163 0.000 1.264 203 L HN 0.499 nan 8.230 nan 0.000 0.439 204 Y N -0.191 120.084 120.300 -0.042 0.000 2.669 204 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 204 Y C -2.860 172.847 175.900 -0.321 0.000 1.116 204 Y CA -3.324 54.645 58.100 -0.220 0.000 1.081 204 Y CB 0.146 38.410 38.460 -0.326 0.000 1.297 204 Y HN 0.345 nan 8.280 nan 0.000 0.484 205 P HA 0.119 nan 4.420 nan 0.000 0.269 205 P C -1.465 175.565 177.300 -0.450 0.000 1.215 205 P CA 0.475 63.213 63.100 -0.604 0.000 0.780 205 P CB 0.278 31.188 31.700 -1.317 0.000 0.898 206 Y N -0.437 119.692 120.300 -0.286 0.000 2.528 206 Y HA 0.316 4.866 4.550 0.000 0.000 0.335 206 Y C 1.604 177.314 175.900 -0.316 0.000 1.093 206 Y CA 0.154 58.046 58.100 -0.346 0.000 1.134 206 Y CB 1.715 39.864 38.460 -0.517 0.000 1.253 206 Y HN 0.243 nan 8.280 nan 0.000 0.478 207 S N -0.203 115.459 115.700 -0.063 0.000 2.514 207 S HA -0.069 4.402 4.470 0.000 0.000 0.223 207 S C 1.231 175.809 174.600 -0.036 0.000 1.046 207 S CA -0.005 58.146 58.200 -0.081 0.000 0.914 207 S CB -0.071 63.122 63.200 -0.012 0.000 0.807 207 S HN 0.776 nan 8.310 nan 0.000 0.497 208 Y N 1.908 122.228 120.300 0.033 0.000 2.546 208 Y HA 0.525 5.075 4.550 0.000 0.000 0.287 208 Y C 0.184 176.042 175.900 -0.071 0.000 1.158 208 Y CA -0.320 57.778 58.100 -0.004 0.000 1.307 208 Y CB -0.303 38.194 38.460 0.060 0.000 1.036 208 Y HN 0.081 nan 8.280 nan 0.000 0.532 209 D N -2.345 117.885 120.400 -0.283 0.000 2.623 209 D HA 0.217 4.857 4.640 0.000 0.000 0.241 209 D C -0.692 175.445 176.300 -0.271 0.000 1.241 209 D CA -0.768 53.090 54.000 -0.237 0.000 0.788 209 D CB 0.628 41.258 40.800 -0.283 0.000 1.413 209 D HN -0.064 nan 8.370 nan 0.000 0.429 210 Y N 0.683 120.933 120.300 -0.083 0.000 2.529 210 Y HA 0.075 4.625 4.550 0.000 0.000 0.290 210 Y C 0.925 176.790 175.900 -0.059 0.000 1.177 210 Y CA 0.089 58.153 58.100 -0.060 0.000 1.305 210 Y CB 0.041 38.476 38.460 -0.040 0.000 1.047 210 Y HN 0.205 nan 8.280 nan 0.000 0.522 211 K N 1.029 121.437 120.400 0.012 0.000 2.469 211 K HA 0.097 4.417 4.320 0.000 0.000 0.274 211 K C -0.620 176.022 176.600 0.069 0.000 0.983 211 K CA 0.034 56.313 56.287 -0.013 0.000 0.974 211 K CB 0.576 32.988 32.500 -0.146 0.000 0.913 211 K HN 0.145 nan 8.250 nan 0.000 0.493 212 L N 2.967 124.249 121.223 0.099 0.000 2.343 212 L HA 0.387 4.727 4.340 0.000 0.000 0.275 212 L C -1.800 175.185 176.870 0.192 0.000 1.056 212 L CA -2.607 52.316 54.840 0.139 0.000 0.804 212 L CB 1.208 43.326 42.059 0.097 0.000 1.203 212 L HN 0.708 nan 8.230 nan 0.000 0.440 213 P HA 0.044 nan 4.420 nan 0.000 0.272 213 P C -0.200 177.157 177.300 0.095 0.000 1.223 213 P CA -0.393 62.745 63.100 0.063 0.000 0.784 213 P CB 0.746 32.174 31.700 -0.453 0.000 0.923 214 E N 1.784 122.082 120.200 0.163 0.000 2.153 214 E HA -0.244 4.106 4.350 0.000 0.000 0.194 214 E C 0.777 177.411 176.600 0.057 0.000 0.988 214 E CA 1.702 58.164 56.400 0.103 0.000 0.811 214 E CB -1.152 28.608 29.700 0.101 0.000 0.746 214 E HN 0.659 nan 8.360 nan 0.000 0.466 215 N N -0.173 118.552 118.700 0.042 0.000 2.451 215 N HA 0.074 4.814 4.740 0.000 0.000 0.264 215 N C 0.811 176.265 175.510 -0.093 0.000 1.167 215 N CA -0.046 52.994 53.050 -0.017 0.000 0.898 215 N CB 0.128 38.594 38.487 -0.035 0.000 1.176 215 N HN 0.005 nan 8.380 nan 0.000 0.507 216 N N 1.698 120.360 118.700 -0.063 0.000 2.094 216 N HA -0.236 4.504 4.740 0.000 0.000 0.191 216 N C 1.784 177.248 175.510 -0.076 0.000 1.023 216 N CA 1.831 54.838 53.050 -0.071 0.000 0.857 216 N CB -0.162 38.360 38.487 0.058 0.000 1.013 216 N HN 0.506 nan 8.380 nan 0.000 0.426 217 A N 0.322 123.130 122.820 -0.020 0.000 1.902 217 A HA -0.164 4.156 4.320 0.000 0.000 0.217 217 A C 2.164 179.729 177.584 -0.032 0.000 1.181 217 A CA 1.708 53.746 52.037 0.001 0.000 0.623 217 A CB -0.859 18.156 19.000 0.024 0.000 0.818 217 A HN 0.602 nan 8.150 nan 0.000 0.443 218 E N -0.121 120.054 120.200 -0.041 0.000 2.077 218 E HA -0.154 4.196 4.350 0.000 0.000 0.193 218 E C 1.936 178.460 176.600 -0.127 0.000 0.989 218 E CA 1.095 57.474 56.400 -0.035 0.000 0.800 218 E CB -0.198 29.531 29.700 0.047 0.000 0.746 218 E HN 0.628 nan 8.360 nan 0.000 0.452 219 L N 1.057 122.130 121.223 -0.250 0.000 2.093 219 L HA -0.152 4.189 4.340 0.000 0.000 0.208 219 L C 2.686 179.322 176.870 -0.390 0.000 1.085 219 L CA 0.886 55.465 54.840 -0.435 0.000 0.755 219 L CB -0.590 40.831 42.059 -1.062 0.000 0.904 219 L HN 0.290 nan 8.230 nan 0.000 0.435 220 N N 0.350 118.888 118.700 -0.270 0.000 2.142 220 N HA -0.174 4.566 4.740 0.000 0.000 0.186 220 N C 1.523 177.008 175.510 -0.041 0.000 1.023 220 N CA 1.142 54.236 53.050 0.074 0.000 0.852 220 N CB 0.052 38.666 38.487 0.211 0.000 0.998 220 N HN 0.335 nan 8.380 nan 0.000 0.424 221 N N 1.450 120.102 118.700 -0.080 0.000 2.188 221 N HA -0.098 4.642 4.740 0.000 0.000 0.184 221 N C 1.822 177.209 175.510 -0.204 0.000 1.018 221 N CA 0.293 53.277 53.050 -0.111 0.000 0.858 221 N CB -0.418 38.034 38.487 -0.057 0.000 0.989 221 N HN 0.321 nan 8.380 nan 0.000 0.426 222 L N 0.587 121.665 121.223 -0.242 0.000 2.056 222 L HA -0.073 4.267 4.340 0.000 0.000 0.207 222 L C 2.097 178.764 176.870 -0.338 0.000 1.078 222 L CA 1.086 55.741 54.840 -0.309 0.000 0.749 222 L CB -0.366 41.481 42.059 -0.352 0.000 0.901 222 L HN 0.098 nan 8.230 nan 0.000 0.433 223 A N -0.096 122.530 122.820 -0.323 0.000 1.902 223 A HA -0.277 4.043 4.320 0.000 0.000 0.217 223 A C 2.342 179.471 177.584 -0.760 0.000 1.181 223 A CA 1.959 53.718 52.037 -0.463 0.000 0.623 223 A CB -0.492 18.418 19.000 -0.150 0.000 0.818 223 A HN 0.412 nan 8.150 nan 0.000 0.443 224 K N -0.252 119.582 120.400 -0.943 0.000 2.063 224 K HA -0.121 4.199 4.320 0.000 0.000 0.208 224 K C 2.089 178.376 176.600 -0.523 0.000 1.048 224 K CA 1.361 57.079 56.287 -0.948 0.000 0.928 224 K CB -0.326 31.852 32.500 -0.535 0.000 0.713 224 K HN 0.364 nan 8.250 nan 0.000 0.442 225 A N 0.769 123.312 122.820 -0.461 0.000 1.968 225 A HA 0.003 4.323 4.320 0.000 0.000 0.217 225 A C 2.255 179.361 177.584 -0.797 0.000 1.169 225 A CA 1.534 53.254 52.037 -0.528 0.000 0.638 225 A CB -0.556 18.184 19.000 -0.432 0.000 0.812 225 A HN 0.481 nan 8.150 nan 0.000 0.446 226 A N 0.052 122.447 122.820 -0.709 0.000 1.898 226 A HA 0.030 4.351 4.320 0.000 0.000 0.216 226 A C 2.289 179.613 177.584 -0.433 0.000 1.181 226 A CA 1.949 53.632 52.037 -0.590 0.000 0.620 226 A CB -1.125 17.640 19.000 -0.393 0.000 0.819 226 A HN 1.092 nan 8.150 nan 0.000 0.442 227 V N -1.508 118.169 119.914 -0.394 0.000 2.548 227 V HA -0.166 3.954 4.120 0.000 0.000 0.249 227 V C 2.188 178.152 176.094 -0.216 0.000 1.055 227 V CA 2.358 64.492 62.300 -0.277 0.000 1.065 227 V CB -0.915 30.845 31.823 -0.105 0.000 0.681 227 V HN 0.544 nan 8.190 nan 0.000 0.462 228 K N 0.797 121.053 120.400 -0.240 0.000 2.026 228 K HA -0.274 4.046 4.320 0.000 0.000 0.208 228 K C 2.284 178.772 176.600 -0.188 0.000 1.048 228 K CA 2.089 58.268 56.287 -0.180 0.000 0.929 228 K CB -0.241 32.146 32.500 -0.188 0.000 0.713 228 K HN 0.575 nan 8.250 nan 0.000 0.439 229 E N 1.058 121.093 120.200 -0.276 0.000 2.077 229 E HA -0.203 4.147 4.350 0.000 0.000 0.193 229 E C 1.950 178.456 176.600 -0.157 0.000 0.989 229 E CA 1.274 57.549 56.400 -0.209 0.000 0.800 229 E CB -0.311 29.230 29.700 -0.266 0.000 0.746 229 E HN 0.414 nan 8.360 nan 0.000 0.452 230 L N -0.315 120.789 121.223 -0.199 0.000 2.083 230 L HA -0.110 4.230 4.340 0.000 0.000 0.209 230 L C 2.210 179.001 176.870 -0.132 0.000 1.083 230 L CA 1.656 56.381 54.840 -0.192 0.000 0.752 230 L CB -0.384 41.462 42.059 -0.354 0.000 0.899 230 L HN 0.278 nan 8.230 nan 0.000 0.433 231 A N -0.800 121.956 122.820 -0.106 0.000 2.121 231 A HA -0.167 4.154 4.320 0.000 0.000 0.218 231 A C 2.268 179.821 177.584 -0.052 0.000 1.154 231 A CA 1.569 53.581 52.037 -0.042 0.000 0.679 231 A CB -1.017 17.972 19.000 -0.017 0.000 0.795 231 A HN 0.639 nan 8.150 nan 0.000 0.458 232 T N -2.327 112.177 114.554 -0.083 0.000 2.881 232 T HA -0.113 4.238 4.350 0.000 0.000 0.270 232 T C 1.637 176.257 174.700 -0.133 0.000 1.068 232 T CA 1.485 63.534 62.100 -0.084 0.000 1.131 232 T CB -0.282 68.540 68.868 -0.077 0.000 0.871 232 T HN 0.166 nan 8.240 nan 0.000 0.479 233 L N -0.605 120.486 121.223 -0.220 0.000 2.102 233 L HA 0.283 4.623 4.340 0.000 0.000 0.202 233 L C 1.088 177.593 176.870 -0.609 0.000 1.076 233 L CA 1.411 55.952 54.840 -0.499 0.000 0.761 233 L CB -0.232 41.420 42.059 -0.678 0.000 0.921 233 L HN 0.329 nan 8.230 nan 0.000 0.444 234 Y N -1.491 118.817 120.300 0.013 0.000 2.728 234 Y HA 0.492 5.043 4.550 0.000 0.000 0.256 234 Y C 1.431 177.345 175.900 0.023 0.000 1.112 234 Y CA -0.304 57.807 58.100 0.019 0.000 1.240 234 Y CB 0.155 38.628 38.460 0.021 0.000 1.337 234 Y HN 0.102 nan 8.280 nan 0.000 0.559 235 G N 0.514 109.381 108.800 0.113 0.000 2.162 235 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 235 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 235 G C 0.252 175.213 174.900 0.102 0.000 0.976 235 G CA 0.438 45.589 45.100 0.085 0.000 0.655 235 G HN 0.244 nan 8.290 nan 0.000 0.533 236 T N 1.562 116.199 114.554 0.139 0.000 2.902 236 T HA 0.384 4.734 4.350 0.000 0.000 0.301 236 T C 0.542 175.356 174.700 0.190 0.000 1.012 236 T CA 0.447 62.650 62.100 0.172 0.000 1.151 236 T CB 0.876 69.882 68.868 0.231 0.000 0.946 236 T HN 0.365 nan 8.240 nan 0.000 0.542 237 K N 2.971 123.480 120.400 0.182 0.000 2.240 237 K HA 0.360 4.680 4.320 0.000 0.000 0.271 237 K C -1.054 175.698 176.600 0.253 0.000 1.018 237 K CA -0.567 55.826 56.287 0.176 0.000 0.874 237 K CB 0.909 33.463 32.500 0.090 0.000 1.098 237 K HN 0.476 nan 8.250 nan 0.000 0.458 238 Y N 0.815 121.126 120.300 0.019 0.000 2.420 238 Y HA 0.205 4.755 4.550 0.000 0.000 0.334 238 Y C 0.945 176.868 175.900 0.039 0.000 1.094 238 Y CA -0.749 57.360 58.100 0.016 0.000 1.126 238 Y CB 1.829 40.289 38.460 -0.000 0.000 1.217 238 Y HN 0.618 nan 8.280 nan 0.000 0.462 239 T N -0.040 114.566 114.554 0.088 0.000 2.937 239 T HA 0.788 5.138 4.350 0.000 0.000 0.283 239 T C -1.215 173.526 174.700 0.069 0.000 1.012 239 T CA -0.593 61.511 62.100 0.006 0.000 0.997 239 T CB 1.688 70.475 68.868 -0.136 0.000 1.136 239 T HN 0.570 nan 8.240 nan 0.000 0.551 240 Y N -2.635 117.631 120.300 -0.056 0.000 2.656 240 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 240 Y C -0.302 175.540 175.900 -0.096 0.000 1.179 240 Y CA -0.780 57.280 58.100 -0.066 0.000 1.050 240 Y CB 1.032 39.481 38.460 -0.018 0.000 1.308 240 Y HN 1.263 nan 8.280 nan 0.000 0.456 241 G N 0.179 108.950 108.800 -0.048 0.000 2.359 241 G HA2 0.376 4.336 3.960 0.000 0.000 0.293 241 G HA3 0.376 4.336 3.960 0.000 0.000 0.293 241 G C -3.595 170.790 174.900 -0.858 0.000 1.300 241 G CA -1.211 43.702 45.100 -0.312 0.000 0.888 241 G HN 0.495 nan 8.290 nan 0.000 0.541 242 P HA 0.231 nan 4.420 nan 0.000 0.268 242 P C 1.251 178.280 177.300 -0.451 0.000 1.205 242 P CA 0.738 63.371 63.100 -0.779 0.000 0.771 242 P CB 0.917 32.392 31.700 -0.375 0.000 0.858 243 G N 2.842 111.412 108.800 -0.383 0.000 2.491 243 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 243 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 243 G C 1.529 176.265 174.900 -0.273 0.000 1.180 243 G CA 1.018 45.938 45.100 -0.301 0.000 0.774 243 G HN 0.547 nan 8.290 nan 0.000 0.562 244 A N 0.540 123.199 122.820 -0.269 0.000 1.883 244 A HA -0.074 4.246 4.320 0.000 0.000 0.217 244 A C 2.650 180.135 177.584 -0.164 0.000 1.186 244 A CA 3.060 54.883 52.037 -0.357 0.000 0.624 244 A CB -1.083 17.471 19.000 -0.744 0.000 0.822 244 A HN 0.607 nan 8.150 nan 0.000 0.444 245 T N -4.419 110.110 114.554 -0.041 0.000 3.014 245 T HA -0.015 4.336 4.350 0.000 0.000 0.263 245 T C 1.642 176.314 174.700 -0.048 0.000 1.078 245 T CA 1.683 63.835 62.100 0.087 0.000 1.135 245 T CB -0.422 68.494 68.868 0.080 0.000 0.895 245 T HN 0.288 nan 8.240 nan 0.000 0.480 246 T N 0.763 115.227 114.554 -0.152 0.000 3.009 246 T HA 0.407 4.757 4.350 0.000 0.000 0.258 246 T C 1.572 176.139 174.700 -0.221 0.000 1.063 246 T CA 0.620 62.603 62.100 -0.195 0.000 1.139 246 T CB 0.025 68.742 68.868 -0.252 0.000 0.890 246 T HN 0.441 nan 8.240 nan 0.000 0.471 247 I N -1.040 119.355 120.570 -0.292 0.000 3.814 247 I HA 0.282 4.453 4.170 0.000 0.000 0.264 247 I C -1.349 174.550 176.117 -0.364 0.000 1.145 247 I CA -0.393 60.650 61.300 -0.428 0.000 1.375 247 I CB 1.369 38.939 38.000 -0.717 0.000 1.638 247 I HN 0.222 nan 8.210 nan 0.000 0.432 248 Y N -0.380 119.866 120.300 -0.090 0.000 2.687 248 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 248 Y C -3.166 172.656 175.900 -0.130 0.000 1.189 248 Y CA -3.017 55.037 58.100 -0.077 0.000 1.097 248 Y CB -0.762 37.663 38.460 -0.058 0.000 1.342 248 Y HN -0.145 nan 8.280 nan 0.000 0.461 249 P HA 0.507 nan 4.420 nan 0.000 0.271 249 P C -0.863 176.484 177.300 0.079 0.000 1.216 249 P CA 0.340 63.400 63.100 -0.066 0.000 0.771 249 P CB 1.318 32.916 31.700 -0.171 0.000 0.864 250 A N 2.062 124.926 122.820 0.075 0.000 2.518 250 A HA 0.622 4.942 4.320 0.000 0.000 0.295 250 A C -0.700 176.961 177.584 0.127 0.000 1.052 250 A CA -0.545 51.552 52.037 0.100 0.000 0.824 250 A CB 0.908 20.024 19.000 0.193 0.000 1.325 250 A HN 0.572 nan 8.150 nan 0.000 0.394 251 A N 0.792 123.669 122.820 0.095 0.000 2.264 251 A HA 0.809 5.129 4.320 0.000 0.000 0.304 251 A C 1.368 179.035 177.584 0.139 0.000 1.100 251 A CA 0.310 52.428 52.037 0.135 0.000 0.839 251 A CB 0.306 19.319 19.000 0.021 0.000 1.121 251 A HN 2.854 nan 8.150 nan 0.000 0.496 252 G N -0.569 108.355 108.800 0.206 0.000 2.132 252 G HA2 0.073 4.033 3.960 0.000 0.000 0.234 252 G HA3 0.073 4.033 3.960 0.000 0.000 0.234 252 G C 0.691 175.830 174.900 0.398 0.000 0.989 252 G CA 0.490 45.782 45.100 0.321 0.000 0.676 252 G HN 1.806 nan 8.290 nan 0.000 0.522 253 G N -0.181 108.810 108.800 0.319 0.000 2.448 253 G HA2 0.609 4.569 3.960 0.000 0.000 0.285 253 G HA3 0.609 4.569 3.960 0.000 0.000 0.285 253 G C 1.166 176.129 174.900 0.105 0.000 1.176 253 G CA 0.856 46.096 45.100 0.233 0.000 0.852 253 G HN 1.192 nan 8.290 nan 0.000 0.530 254 S N 0.479 116.049 115.700 -0.218 0.000 2.428 254 S HA -0.144 4.326 4.470 0.000 0.000 0.230 254 S C 1.723 176.195 174.600 -0.214 0.000 1.014 254 S CA 1.538 59.369 58.200 -0.615 0.000 0.957 254 S CB -0.174 62.489 63.200 -0.894 0.000 0.784 254 S HN 0.678 nan 8.310 nan 0.000 0.499 255 D N 2.158 122.577 120.400 0.031 0.000 2.117 255 D HA -0.158 4.482 4.640 0.000 0.000 0.197 255 D C 1.192 177.536 176.300 0.074 0.000 0.987 255 D CA 1.460 55.550 54.000 0.151 0.000 0.829 255 D CB -0.879 40.013 40.800 0.154 0.000 0.961 255 D HN 0.279 nan 8.370 nan 0.000 0.460 256 D N -0.394 120.083 120.400 0.128 0.000 2.117 256 D HA -0.096 4.544 4.640 0.000 0.000 0.198 256 D C 1.693 178.186 176.300 0.322 0.000 0.982 256 D CA 0.644 54.788 54.000 0.241 0.000 0.828 256 D CB -0.702 40.400 40.800 0.504 0.000 0.967 256 D HN 0.381 nan 8.370 nan 0.000 0.464 257 W N 2.099 123.464 121.300 0.109 0.000 2.355 257 W HA -0.147 4.513 4.660 0.000 0.000 0.309 257 W C 2.358 178.864 176.519 -0.021 0.000 1.206 257 W CA 2.405 59.796 57.345 0.077 0.000 1.284 257 W CB -0.428 29.075 29.460 0.072 0.000 1.145 257 W HN -0.042 nan 8.180 nan 0.000 0.502 258 A N -0.688 121.983 122.820 -0.248 0.000 1.902 258 A HA -0.267 4.053 4.320 0.000 0.000 0.217 258 A C 1.908 179.275 177.584 -0.362 0.000 1.181 258 A CA 1.778 53.497 52.037 -0.529 0.000 0.623 258 A CB -1.631 17.018 19.000 -0.585 0.000 0.818 258 A HN 0.585 nan 8.150 nan 0.000 0.443 259 Y N 0.940 121.081 120.300 -0.265 0.000 2.181 259 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 259 Y C 1.690 177.474 175.900 -0.194 0.000 1.146 259 Y CA 2.043 60.008 58.100 -0.225 0.000 1.164 259 Y CB -0.145 38.158 38.460 -0.262 0.000 0.982 259 Y HN 0.327 nan 8.280 nan 0.000 0.515 260 D N -0.411 119.942 120.400 -0.078 0.000 2.310 260 D HA -0.135 4.505 4.640 0.000 0.000 0.212 260 D C 1.699 177.819 176.300 -0.300 0.000 0.965 260 D CA 0.814 54.764 54.000 -0.082 0.000 0.879 260 D CB -0.086 40.776 40.800 0.104 0.000 0.921 260 D HN 0.460 nan 8.370 nan 0.000 0.510 261 Q N -0.803 118.694 119.800 -0.505 0.000 2.451 261 Q HA 0.139 4.480 4.340 0.000 0.000 0.206 261 Q C 1.312 177.093 176.000 -0.365 0.000 0.947 261 Q CA 0.734 56.231 55.803 -0.510 0.000 0.937 261 Q CB 0.925 29.185 28.738 -0.795 0.000 1.025 261 Q HN 0.362 nan 8.270 nan 0.000 0.511 262 G N 0.751 109.313 108.800 -0.396 0.000 2.192 262 G HA2 -0.194 3.766 3.960 0.000 0.000 0.193 262 G HA3 -0.194 3.766 3.960 0.000 0.000 0.193 262 G C 0.110 174.811 174.900 -0.331 0.000 0.999 262 G CA -0.427 44.461 45.100 -0.353 0.000 0.659 262 G HN 0.278 nan 8.290 nan 0.000 0.503 263 I N 1.736 122.114 120.570 -0.319 0.000 2.347 263 I HA 0.201 4.371 4.170 0.000 0.000 0.294 263 I C 1.506 177.489 176.117 -0.225 0.000 1.090 263 I CA -0.543 60.652 61.300 -0.175 0.000 1.314 263 I CB 1.059 39.022 38.000 -0.063 0.000 1.423 263 I HN -0.130 nan 8.210 nan 0.000 0.503 264 K N 4.832 125.064 120.400 -0.279 0.000 2.296 264 K HA -0.006 4.314 4.320 0.000 0.000 0.200 264 K C -0.301 176.020 176.600 -0.464 0.000 1.048 264 K CA 0.973 56.992 56.287 -0.447 0.000 0.966 264 K CB -0.024 32.106 32.500 -0.617 0.000 0.754 264 K HN 0.417 nan 8.250 nan 0.000 0.466 265 Y N 0.075 120.413 120.300 0.063 0.000 2.478 265 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 265 Y C -0.040 175.836 175.900 -0.041 0.000 0.967 265 Y CA -0.722 57.370 58.100 -0.013 0.000 1.255 265 Y CB 1.532 40.102 38.460 0.183 0.000 1.103 265 Y HN -0.277 nan 8.280 nan 0.000 0.497 266 S N 4.585 120.139 115.700 -0.245 0.000 2.647 266 S HA 0.789 5.259 4.470 0.000 0.000 0.300 266 S C -1.474 172.928 174.600 -0.330 0.000 1.129 266 S CA -0.434 57.744 58.200 -0.037 0.000 1.029 266 S CB 0.147 63.413 63.200 0.110 0.000 1.007 266 S HN 0.361 nan 8.310 nan 0.000 0.484 267 F N 1.832 121.937 119.950 0.258 0.000 2.556 267 F HA 0.437 4.964 4.527 0.000 0.000 0.314 267 F C 0.459 176.372 175.800 0.189 0.000 1.106 267 F CA -0.634 57.481 58.000 0.191 0.000 0.911 267 F CB 2.399 41.526 39.000 0.210 0.000 1.190 267 F HN 0.288 nan 8.300 nan 0.000 0.448 268 T N 3.564 118.283 114.554 0.276 0.000 2.744 268 T HA 0.453 4.803 4.350 0.000 0.000 0.291 268 T C -0.783 174.025 174.700 0.179 0.000 0.957 268 T CA -0.247 61.976 62.100 0.205 0.000 1.002 268 T CB 0.082 68.957 68.868 0.011 0.000 0.919 268 T HN 0.149 nan 8.240 nan 0.000 0.468 269 F N 2.655 122.680 119.950 0.124 0.000 2.408 269 F HA 0.354 4.881 4.527 0.000 0.000 0.344 269 F C 0.961 176.842 175.800 0.134 0.000 1.112 269 F CA -0.845 57.226 58.000 0.119 0.000 1.096 269 F CB 1.103 40.133 39.000 0.050 0.000 1.129 269 F HN 0.337 nan 8.300 nan 0.000 0.486 270 E N 5.247 125.570 120.200 0.205 0.000 2.114 270 E HA 0.342 4.693 4.350 0.000 0.000 0.266 270 E C -0.199 176.468 176.600 0.112 0.000 0.896 270 E CA -0.259 56.223 56.400 0.136 0.000 0.750 270 E CB 1.615 31.297 29.700 -0.029 0.000 1.121 270 E HN 0.533 nan 8.360 nan 0.000 0.413 271 L N 1.491 122.839 121.223 0.208 0.000 2.744 271 L HA 0.421 4.761 4.340 0.000 0.000 0.218 271 L C 1.268 178.221 176.870 0.138 0.000 1.190 271 L CA -0.875 54.099 54.840 0.224 0.000 0.869 271 L CB 0.218 42.411 42.059 0.224 0.000 1.652 271 L HN 0.249 nan 8.230 nan 0.000 0.519 272 R N 0.372 120.968 120.500 0.161 0.000 2.784 272 R HA 0.010 4.351 4.340 0.000 0.000 0.266 272 R C -0.665 175.714 176.300 0.133 0.000 1.044 272 R CA -0.229 55.942 56.100 0.117 0.000 1.151 272 R CB 0.228 30.600 30.300 0.120 0.000 1.037 272 R HN 0.623 nan 8.270 nan 0.000 0.478 273 D N 0.620 121.047 120.400 0.045 0.000 2.443 273 D HA 0.116 4.756 4.640 0.000 0.000 0.249 273 D C 0.201 176.532 176.300 0.051 0.000 1.218 273 D CA -0.255 53.758 54.000 0.022 0.000 1.108 273 D CB 0.348 41.150 40.800 0.004 0.000 1.197 273 D HN 0.190 nan 8.370 nan 0.000 0.600 274 K N -1.267 119.134 120.400 0.001 0.000 2.414 274 K HA 0.390 4.711 4.320 0.000 0.000 0.204 274 K C 0.358 176.979 176.600 0.036 0.000 1.026 274 K CA 0.328 56.649 56.287 0.056 0.000 1.108 274 K CB 1.653 34.150 32.500 -0.006 0.000 0.855 274 K HN 0.703 nan 8.250 nan 0.000 0.517 275 G N 1.522 110.213 108.800 -0.183 0.000 2.425 275 G HA2 -0.210 3.750 3.960 0.000 0.000 0.177 275 G HA3 -0.210 3.750 3.960 0.000 0.000 0.177 275 G C 0.928 175.632 174.900 -0.327 0.000 0.999 275 G CA 0.028 44.956 45.100 -0.287 0.000 0.723 275 G HN 0.234 nan 8.290 nan 0.000 0.491 276 R N -0.458 119.859 120.500 -0.306 0.000 2.073 276 R HA 0.015 4.355 4.340 0.000 0.000 0.234 276 R C 1.902 177.852 176.300 -0.583 0.000 1.134 276 R CA 2.159 58.003 56.100 -0.426 0.000 0.952 276 R CB -0.194 29.827 30.300 -0.465 0.000 0.850 276 R HN 0.511 nan 8.270 nan 0.000 0.433 277 Y N -1.102 119.050 120.300 -0.245 0.000 2.498 277 Y HA 0.274 4.824 4.550 0.000 0.000 0.259 277 Y C 1.526 177.190 175.900 -0.393 0.000 1.086 277 Y CA 0.125 58.083 58.100 -0.238 0.000 1.287 277 Y CB 0.748 39.115 38.460 -0.154 0.000 1.146 277 Y HN 0.430 nan 8.280 nan 0.000 0.523 278 G N 1.253 109.688 108.800 -0.608 0.000 2.591 278 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 278 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 278 G C 0.605 175.045 174.900 -0.767 0.000 1.195 278 G CA 0.755 45.008 45.100 -1.411 0.000 0.989 278 G HN 0.203 nan 8.290 nan 0.000 0.551 279 F N 0.702 120.550 119.950 -0.171 0.000 2.407 279 F HA 0.255 4.782 4.527 0.000 0.000 0.299 279 F C 2.086 177.800 175.800 -0.144 0.000 1.097 279 F CA 0.669 58.666 58.000 -0.003 0.000 1.422 279 F CB 0.053 39.073 39.000 0.032 0.000 1.067 279 F HN 0.138 nan 8.300 nan 0.000 0.539 280 I N 1.913 122.473 120.570 -0.016 0.000 2.781 280 I HA 0.105 4.275 4.170 0.000 0.000 0.303 280 I C -0.062 176.036 176.117 -0.033 0.000 1.161 280 I CA -0.583 60.658 61.300 -0.099 0.000 1.341 280 I CB -1.220 36.729 38.000 -0.085 0.000 1.585 280 I HN -0.083 nan 8.210 nan 0.000 0.567 281 L N 5.423 126.655 121.223 0.015 0.000 2.462 281 L HA 0.300 4.641 4.340 0.000 0.000 0.272 281 L C -2.061 174.840 176.870 0.053 0.000 1.166 281 L CA -0.894 53.968 54.840 0.038 0.000 0.880 281 L CB 0.090 42.240 42.059 0.151 0.000 1.142 281 L HN 0.092 nan 8.230 nan 0.000 0.473 282 P HA 0.034 nan 4.420 nan 0.000 0.266 282 P C 0.100 177.388 177.300 -0.021 0.000 1.195 282 P CA 0.020 63.020 63.100 -0.168 0.000 0.768 282 P CB 0.457 31.907 31.700 -0.417 0.000 0.838 283 E N 1.098 121.290 120.200 -0.012 0.000 2.209 283 E HA -0.188 4.162 4.350 0.000 0.000 0.196 283 E C 1.628 178.149 176.600 -0.132 0.000 0.993 283 E CA 1.618 57.911 56.400 -0.178 0.000 0.819 283 E CB -0.229 29.363 29.700 -0.179 0.000 0.745 283 E HN 0.544 nan 8.360 nan 0.000 0.477 284 S N 0.424 116.064 115.700 -0.101 0.000 2.500 284 S HA -0.155 4.316 4.470 0.000 0.000 0.239 284 S C 1.660 176.203 174.600 -0.095 0.000 0.989 284 S CA 0.773 58.920 58.200 -0.088 0.000 0.951 284 S CB 0.003 63.152 63.200 -0.085 0.000 0.759 284 S HN 0.256 nan 8.310 nan 0.000 0.523 285 Q N -0.164 119.578 119.800 -0.096 0.000 2.282 285 Q HA 0.373 4.713 4.340 0.000 0.000 0.206 285 Q C 1.527 177.482 176.000 -0.075 0.000 0.878 285 Q CA -0.112 55.639 55.803 -0.086 0.000 0.944 285 Q CB -0.046 28.657 28.738 -0.059 0.000 1.100 285 Q HN 0.588 nan 8.270 nan 0.000 0.509 286 I N 1.156 121.677 120.570 -0.082 0.000 2.127 286 I HA -0.351 3.819 4.170 0.000 0.000 0.241 286 I C 2.742 178.721 176.117 -0.230 0.000 1.075 286 I CA 1.405 62.652 61.300 -0.088 0.000 1.334 286 I CB -0.342 37.593 38.000 -0.108 0.000 1.040 286 I HN 0.318 nan 8.210 nan 0.000 0.405 287 Q N 1.657 121.319 119.800 -0.229 0.000 2.030 287 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 287 Q C 2.270 178.039 176.000 -0.385 0.000 0.986 287 Q CA 2.525 58.081 55.803 -0.413 0.000 0.843 287 Q CB -0.218 28.506 28.738 -0.023 0.000 0.904 287 Q HN 0.527 nan 8.270 nan 0.000 0.420 288 A N 0.247 122.940 122.820 -0.212 0.000 1.898 288 A HA -0.135 4.185 4.320 0.000 0.000 0.216 288 A C 2.321 179.890 177.584 -0.025 0.000 1.181 288 A CA 1.980 53.923 52.037 -0.157 0.000 0.620 288 A CB -0.968 17.750 19.000 -0.470 0.000 0.819 288 A HN 0.551 nan 8.150 nan 0.000 0.442 289 T N -0.711 113.796 114.554 -0.079 0.000 2.708 289 T HA -0.197 4.153 4.350 0.000 0.000 0.266 289 T C 1.919 176.588 174.700 -0.052 0.000 1.037 289 T CA 1.685 63.783 62.100 -0.003 0.000 1.146 289 T CB -0.661 68.228 68.868 0.036 0.000 0.865 289 T HN 0.573 nan 8.240 nan 0.000 0.435 290 C N 1.308 120.471 119.300 -0.228 0.000 2.446 290 C HA -0.003 4.457 4.460 0.000 0.000 0.277 290 C C 2.782 177.638 174.990 -0.223 0.000 1.275 290 C CA 0.292 59.151 59.018 -0.265 0.000 1.727 290 C CB -0.967 26.181 27.740 -0.986 0.000 2.010 290 C HN 0.622 nan 8.230 nan 0.000 0.486 291 E N 0.937 120.966 120.200 -0.285 0.000 2.051 291 E HA -0.227 4.123 4.350 0.000 0.000 0.192 291 E C 2.241 178.892 176.600 0.085 0.000 0.991 291 E CA 1.554 57.975 56.400 0.035 0.000 0.799 291 E CB -0.294 29.498 29.700 0.152 0.000 0.748 291 E HN 0.800 nan 8.360 nan 0.000 0.449 292 E N 0.452 120.698 120.200 0.077 0.000 2.152 292 E HA -0.127 4.223 4.350 0.000 0.000 0.192 292 E C 1.824 178.409 176.600 -0.025 0.000 0.983 292 E CA 1.375 57.786 56.400 0.019 0.000 0.818 292 E CB -0.258 29.487 29.700 0.074 0.000 0.758 292 E HN 0.005 nan 8.360 nan 0.000 0.467 293 T N 1.292 115.822 114.554 -0.040 0.000 2.788 293 T HA -0.092 4.258 4.350 0.000 0.000 0.268 293 T C 1.839 176.524 174.700 -0.025 0.000 1.044 293 T CA 1.375 63.371 62.100 -0.172 0.000 1.139 293 T CB -0.096 68.458 68.868 -0.523 0.000 0.867 293 T HN 0.133 nan 8.240 nan 0.000 0.454 294 M N 0.923 120.669 119.600 0.244 0.000 2.144 294 M HA -0.030 4.450 4.480 0.000 0.000 0.260 294 M C 2.233 178.665 176.300 0.221 0.000 1.067 294 M CA 1.392 56.912 55.300 0.366 0.000 1.095 294 M CB -1.268 31.559 32.600 0.379 0.000 1.365 294 M HN 0.299 nan 8.290 nan 0.000 0.406 295 L N -0.799 120.500 121.223 0.127 0.000 2.093 295 L HA -0.158 4.182 4.340 0.000 0.000 0.208 295 L C 2.696 179.629 176.870 0.105 0.000 1.085 295 L CA 1.115 56.016 54.840 0.101 0.000 0.755 295 L CB -0.973 41.102 42.059 0.027 0.000 0.904 295 L HN 0.260 nan 8.230 nan 0.000 0.435 296 A N 0.311 123.156 122.820 0.041 0.000 1.898 296 A HA -0.138 4.182 4.320 0.000 0.000 0.216 296 A C 2.175 179.832 177.584 0.123 0.000 1.181 296 A CA 1.120 53.188 52.037 0.051 0.000 0.620 296 A CB -0.388 18.644 19.000 0.053 0.000 0.819 296 A HN 0.237 nan 8.150 nan 0.000 0.442 297 I N 0.094 120.698 120.570 0.057 0.000 2.226 297 I HA -0.215 3.955 4.170 0.000 0.000 0.245 297 I C 2.196 178.410 176.117 0.162 0.000 1.100 297 I CA 1.617 62.944 61.300 0.044 0.000 1.374 297 I CB -1.170 36.867 38.000 0.061 0.000 1.057 297 I HN 0.374 nan 8.210 nan 0.000 0.413 298 K N -0.291 120.256 120.400 0.245 0.000 2.148 298 K HA -0.214 4.107 4.320 0.000 0.000 0.204 298 K C 2.218 178.962 176.600 0.239 0.000 1.050 298 K CA 1.230 57.710 56.287 0.322 0.000 0.942 298 K CB -0.322 32.435 32.500 0.429 0.000 0.724 298 K HN 0.225 nan 8.250 nan 0.000 0.446 299 Y N 1.341 121.700 120.300 0.099 0.000 2.145 299 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 299 Y C 2.041 177.965 175.900 0.040 0.000 1.145 299 Y CA 1.180 59.313 58.100 0.054 0.000 1.148 299 Y CB -0.112 38.342 38.460 -0.010 0.000 0.981 299 Y HN -0.250 nan 8.280 nan 0.000 0.507 300 V N -0.522 119.506 119.914 0.190 0.000 2.343 300 V HA -0.338 3.782 4.120 0.000 0.000 0.247 300 V C 2.232 178.341 176.094 0.027 0.000 1.051 300 V CA 2.415 64.773 62.300 0.096 0.000 1.036 300 V CB -1.092 30.784 31.823 0.089 0.000 0.654 300 V HN 0.483 nan 8.190 nan 0.000 0.451 301 T N 0.185 114.717 114.554 -0.038 0.000 2.708 301 T HA -0.220 4.130 4.350 0.000 0.000 0.266 301 T C 1.849 176.356 174.700 -0.321 0.000 1.037 301 T CA 1.967 63.929 62.100 -0.229 0.000 1.146 301 T CB -0.458 68.131 68.868 -0.465 0.000 0.865 301 T HN 0.533 nan 8.240 nan 0.000 0.435 302 N N 0.209 118.780 118.700 -0.215 0.000 2.166 302 N HA -0.125 4.615 4.740 0.000 0.000 0.186 302 N C 1.605 177.100 175.510 -0.024 0.000 1.019 302 N CA 1.137 54.207 53.050 0.033 0.000 0.856 302 N CB -0.388 38.183 38.487 0.139 0.000 0.993 302 N HN 0.500 nan 8.380 nan 0.000 0.426 303 Y N 0.244 120.423 120.300 -0.202 0.000 2.145 303 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 303 Y C 2.090 177.928 175.900 -0.105 0.000 1.145 303 Y CA 1.550 59.554 58.100 -0.160 0.000 1.148 303 Y CB -0.398 37.905 38.460 -0.262 0.000 0.981 303 Y HN -0.056 nan 8.280 nan 0.000 0.507 304 V N 0.486 120.356 119.914 -0.074 0.000 2.407 304 V HA -0.323 3.797 4.120 0.000 0.000 0.248 304 V C 2.467 178.508 176.094 -0.087 0.000 1.055 304 V CA 1.877 64.075 62.300 -0.168 0.000 1.049 304 V CB -0.753 31.006 31.823 -0.108 0.000 0.662 304 V HN 0.480 nan 8.190 nan 0.000 0.455 305 L N 0.317 121.496 121.223 -0.074 0.000 2.127 305 L HA -0.119 4.221 4.340 0.000 0.000 0.211 305 L C 2.274 179.112 176.870 -0.054 0.000 1.089 305 L CA 1.729 56.549 54.840 -0.034 0.000 0.757 305 L CB -0.623 41.454 42.059 0.030 0.000 0.899 305 L HN 0.504 nan 8.230 nan 0.000 0.434 306 G N -3.002 105.737 108.800 -0.101 0.000 3.042 306 G HA2 -0.058 3.903 3.960 0.000 0.000 0.212 306 G HA3 -0.058 3.903 3.960 0.000 0.000 0.212 306 G C 0.702 175.346 174.900 -0.425 0.000 1.166 306 G CA -0.109 44.863 45.100 -0.213 0.000 0.767 306 G HN 0.450 nan 8.290 nan 0.000 0.546 307 H N 0.155 119.065 119.070 -0.266 0.000 2.674 307 H HA 0.326 4.883 4.556 0.000 0.000 0.235 307 H C 0.137 175.458 175.328 -0.012 0.000 1.330 307 H CA -0.391 55.546 56.048 -0.185 0.000 1.052 307 H CB 0.402 29.958 29.762 -0.343 0.000 1.954 307 H HN 0.127 nan 8.280 nan 0.000 0.566 308 L N 0.000 121.249 121.223 0.044 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.885 54.840 0.076 0.000 0.813 308 L CB 0.000 42.078 42.059 0.032 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502