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 2e75_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP PTPREPTGRI VCANCHLAAK PAEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTKLQQ VAADGSKVGL NVGAVLMLPE GFKIAPEERI PEELKKEVGD DATA SEQUENCE VYFQPYKEGQ DNVLLVGPLP GEQYQEIVFP VLSPNPTTDK NIHFGKYAIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNN VFTASATGTI TKIAKEEDEY GNVKYQVSIQ DATA SEQUENCE TDSGKTVVDT IPAGPELIVS EGQAVKAGEA LTNNPNVGGF GQDDTEIVLQ DATA SEQUENCE DPNRVKWMIA FICLVMLAQL MLILKKKQVE KVQAAEMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.764 175.900 -0.226 0.000 1.272 1 Y CA 0.000 57.950 58.100 -0.250 0.000 1.940 1 Y CB 0.000 37.923 38.460 -0.896 0.000 1.050 2 P HA -0.292 nan 4.420 nan 0.000 0.212 2 P C 1.522 178.894 177.300 0.120 0.000 1.128 2 P CA 2.859 66.042 63.100 0.139 0.000 0.961 2 P CB -0.182 31.629 31.700 0.184 0.000 0.782 3 F N -3.223 116.713 119.950 -0.023 0.000 2.323 3 F HA -0.158 4.369 4.527 0.000 0.000 0.301 3 F C 1.517 177.361 175.800 0.073 0.000 1.060 3 F CA 0.631 58.596 58.000 -0.059 0.000 1.398 3 F CB -1.678 37.234 39.000 -0.146 0.000 1.075 3 F HN 0.036 nan 8.300 nan 0.000 0.540 4 W N 0.946 122.136 121.300 -0.182 0.000 3.003 4 W HA 0.374 5.034 4.660 -0.000 0.000 0.257 4 W C 2.351 178.913 176.519 0.071 0.000 1.308 4 W CA 0.169 57.468 57.345 -0.076 0.000 1.529 4 W CB -0.985 28.410 29.460 -0.108 0.000 1.115 4 W HN 0.237 nan 8.180 nan 0.000 0.659 5 A N 0.544 123.572 122.820 0.346 0.000 1.845 5 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 5 A C 1.913 179.727 177.584 0.383 0.000 1.195 5 A CA 2.071 54.365 52.037 0.428 0.000 0.616 5 A CB -1.065 18.167 19.000 0.386 0.000 0.832 5 A HN 0.263 nan 8.150 nan 0.000 0.443 6 Q N -1.463 118.420 119.800 0.138 0.000 2.224 6 Q HA -0.286 4.054 4.340 -0.000 0.000 0.213 6 Q C 2.244 178.294 176.000 0.083 0.000 0.998 6 Q CA 2.355 58.115 55.803 -0.072 0.000 0.895 6 Q CB -0.075 28.606 28.738 -0.096 0.000 0.926 6 Q HN 0.796 nan 8.270 nan 0.000 0.417 7 Q N -1.735 118.169 119.800 0.172 0.000 2.394 7 Q HA -0.032 4.307 4.340 -0.000 0.000 0.218 7 Q C 1.558 177.587 176.000 0.047 0.000 0.907 7 Q CA 1.361 57.258 55.803 0.156 0.000 0.919 7 Q CB 0.582 29.507 28.738 0.311 0.000 1.051 7 Q HN 0.528 nan 8.270 nan 0.000 0.538 8 T N -1.277 113.262 114.554 -0.025 0.000 2.983 8 T HA 0.031 4.381 4.350 -0.000 0.000 0.250 8 T C 0.109 174.422 174.700 -0.646 0.000 1.037 8 T CA 0.354 62.228 62.100 -0.377 0.000 1.142 8 T CB -0.171 68.336 68.868 -0.601 0.000 0.876 8 T HN 0.113 nan 8.240 nan 0.000 0.455 9 Y N 1.090 121.462 120.300 0.120 0.000 2.575 9 Y HA 0.504 5.054 4.550 -0.000 0.000 0.326 9 Y C -2.300 173.737 175.900 0.229 0.000 0.979 9 Y CA -3.813 54.375 58.100 0.148 0.000 1.286 9 Y CB 0.727 39.269 38.460 0.136 0.000 1.093 9 Y HN -0.034 nan 8.280 nan 0.000 0.501 10 P HA -0.170 nan 4.420 nan 0.000 0.215 10 P C -1.202 176.312 177.300 0.357 0.000 1.163 10 P CA 2.209 65.445 63.100 0.226 0.000 0.894 10 P CB -0.436 31.344 31.700 0.133 0.000 0.791 11 P HA 0.101 nan 4.420 nan 0.000 0.226 11 P C 0.202 177.627 177.300 0.208 0.000 1.160 11 P CA 1.358 64.603 63.100 0.242 0.000 0.837 11 P CB 0.495 32.281 31.700 0.143 0.000 0.860 12 T N -0.595 114.040 114.554 0.134 0.000 2.889 12 T HA 0.435 4.785 4.350 -0.000 0.000 0.315 12 T C -2.663 171.884 174.700 -0.255 0.000 1.291 12 T CA -1.527 60.460 62.100 -0.188 0.000 1.028 12 T CB 1.831 70.627 68.868 -0.120 0.000 1.235 12 T HN -0.228 nan 8.240 nan 0.000 0.491 13 P HA 0.217 nan 4.420 nan 0.000 0.261 13 P C -0.002 177.196 177.300 -0.171 0.000 1.268 13 P CA 0.005 62.932 63.100 -0.288 0.000 0.833 13 P CB 0.362 31.847 31.700 -0.358 0.000 1.231 14 R N 1.030 121.429 120.500 -0.167 0.000 2.393 14 R HA 0.294 4.634 4.340 -0.000 0.000 0.315 14 R C -0.573 175.665 176.300 -0.102 0.000 0.952 14 R CA -0.436 55.597 56.100 -0.113 0.000 0.842 14 R CB 1.149 31.401 30.300 -0.080 0.000 1.163 14 R HN -0.066 nan 8.270 nan 0.000 0.450 15 E N 4.612 124.748 120.200 -0.106 0.000 2.373 15 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 15 E C -1.483 175.075 176.600 -0.069 0.000 1.073 15 E CA -1.862 54.488 56.400 -0.084 0.000 0.894 15 E CB 1.007 30.654 29.700 -0.089 0.000 1.008 15 E HN 0.447 nan 8.360 nan 0.000 0.420 16 P HA -0.308 nan 4.420 nan 0.000 0.218 16 P C 1.367 178.635 177.300 -0.054 0.000 1.152 16 P CA 1.921 64.996 63.100 -0.042 0.000 0.857 16 P CB -0.190 31.495 31.700 -0.025 0.000 0.787 17 T N -4.319 110.203 114.554 -0.054 0.000 2.867 17 T HA 0.108 4.458 4.350 -0.000 0.000 0.268 17 T C 1.685 176.338 174.700 -0.078 0.000 1.057 17 T CA 1.876 63.944 62.100 -0.054 0.000 1.136 17 T CB -0.822 68.018 68.868 -0.045 0.000 0.874 17 T HN 0.303 nan 8.240 nan 0.000 0.466 18 G N 0.834 109.575 108.800 -0.098 0.000 2.255 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.196 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.196 18 G C 0.814 175.651 174.900 -0.104 0.000 0.998 18 G CA 0.704 45.717 45.100 -0.145 0.000 0.656 18 G HN 0.610 nan 8.290 nan 0.000 0.490 19 R N 0.511 120.972 120.500 -0.066 0.000 2.222 19 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 19 R C 1.270 177.571 176.300 0.003 0.000 1.112 19 R CA 2.261 58.343 56.100 -0.031 0.000 0.897 19 R CB -0.548 29.720 30.300 -0.053 0.000 0.882 19 R HN 1.277 nan 8.270 nan 0.000 0.429 20 I N -1.274 119.271 120.570 -0.041 0.000 7.806 20 I HA -0.228 3.942 4.170 -0.000 0.000 0.126 20 I C 0.825 176.881 176.117 -0.102 0.000 1.846 20 I CA 0.463 61.757 61.300 -0.009 0.000 2.037 20 I CB -0.270 37.828 38.000 0.165 0.000 3.716 20 I HN 0.310 nan 8.210 nan 0.000 0.169 21 V N 3.960 123.734 119.914 -0.233 0.000 2.951 21 V HA -0.115 4.005 4.120 -0.000 0.000 0.255 21 V C 2.214 178.109 176.094 -0.330 0.000 1.088 21 V CA 1.401 63.427 62.300 -0.456 0.000 1.109 21 V CB -0.295 30.944 31.823 -0.973 0.000 0.724 21 V HN 1.023 nan 8.190 nan 0.000 0.471 22 C N 1.416 120.547 119.300 -0.282 0.000 3.313 22 C HA -0.230 4.230 4.460 -0.000 0.000 0.275 22 C C 3.098 177.741 174.990 -0.579 0.000 1.136 22 C CA 3.212 61.964 59.018 -0.445 0.000 1.797 22 C CB -1.344 25.983 27.740 -0.689 0.000 1.678 22 C HN 1.363 nan 8.230 nan 0.000 0.371 23 A N 0.577 122.710 122.820 -1.145 0.000 3.591 23 A HA -0.509 3.811 4.320 -0.000 0.000 0.335 23 A C 1.740 179.225 177.584 -0.165 0.000 3.074 23 A CA 3.011 54.794 52.037 -0.422 0.000 0.902 23 A CB -2.150 16.765 19.000 -0.142 0.000 1.059 23 A HN 0.931 nan 8.150 nan 0.000 0.428 24 N N -1.179 117.444 118.700 -0.130 0.000 2.341 24 N HA -0.286 4.454 4.740 -0.000 0.000 0.204 24 N C 1.371 176.855 175.510 -0.043 0.000 0.955 24 N CA 2.096 55.113 53.050 -0.055 0.000 0.946 24 N CB -0.494 37.990 38.487 -0.004 0.000 1.027 24 N HN 0.775 nan 8.380 nan 0.000 0.533 25 C N -3.105 116.154 119.300 -0.068 0.000 3.730 25 C HA 0.166 4.626 4.460 -0.000 0.000 0.397 25 C C 1.345 176.218 174.990 -0.196 0.000 1.468 25 C CA -0.561 58.383 59.018 -0.125 0.000 1.931 25 C CB -0.192 27.471 27.740 -0.128 0.000 2.773 25 C HN 0.432 nan 8.230 nan 0.000 0.692 26 H N 1.594 120.567 119.070 -0.161 0.000 2.507 26 H HA 0.217 4.773 4.556 -0.000 0.000 0.294 26 H C 1.596 176.890 175.328 -0.056 0.000 1.064 26 H CA 0.150 56.121 56.048 -0.129 0.000 1.138 26 H CB 0.113 29.765 29.762 -0.183 0.000 1.515 26 H HN 0.481 nan 8.280 nan 0.000 0.547 27 L N -0.448 120.771 121.223 -0.007 0.000 2.466 27 L HA -0.285 4.055 4.340 -0.000 0.000 0.219 27 L C 1.764 178.661 176.870 0.044 0.000 1.105 27 L CA 0.982 55.828 54.840 0.010 0.000 0.791 27 L CB -1.156 40.881 42.059 -0.037 0.000 0.890 27 L HN 0.181 nan 8.230 nan 0.000 0.443 28 A N 0.181 123.041 122.820 0.065 0.000 2.398 28 A HA 0.666 4.986 4.320 -0.000 0.000 0.264 28 A C 0.632 178.285 177.584 0.116 0.000 1.564 28 A CA 0.395 52.478 52.037 0.076 0.000 0.828 28 A CB 0.008 19.057 19.000 0.081 0.000 1.444 28 A HN 0.455 nan 8.150 nan 0.000 0.565 29 A N -0.505 122.376 122.820 0.102 0.000 2.770 29 A HA 0.549 4.869 4.320 -0.000 0.000 0.295 29 A C -0.810 176.801 177.584 0.044 0.000 1.256 29 A CA -0.647 51.434 52.037 0.074 0.000 0.870 29 A CB 0.398 19.428 19.000 0.049 0.000 1.451 29 A HN 0.516 nan 8.150 nan 0.000 0.505 30 K N 1.711 122.125 120.400 0.024 0.000 2.527 30 K HA 0.577 4.897 4.320 -0.000 0.000 0.260 30 K C -3.151 173.429 176.600 -0.034 0.000 0.937 30 K CA -1.901 54.391 56.287 0.008 0.000 0.826 30 K CB 2.222 34.745 32.500 0.038 0.000 1.359 30 K HN 0.342 nan 8.250 nan 0.000 0.434 31 P HA -0.010 nan 4.420 nan 0.000 0.267 31 P C -1.025 176.242 177.300 -0.056 0.000 1.175 31 P CA 0.270 63.349 63.100 -0.036 0.000 0.763 31 P CB 0.368 32.065 31.700 -0.005 0.000 0.795 32 A N 1.481 124.256 122.820 -0.076 0.000 2.566 32 A HA 0.581 4.901 4.320 -0.000 0.000 0.297 32 A C -1.092 176.454 177.584 -0.063 0.000 1.059 32 A CA -0.468 51.520 52.037 -0.082 0.000 0.691 32 A CB 1.556 20.463 19.000 -0.155 0.000 1.282 32 A HN 0.521 nan 8.150 nan 0.000 0.401 33 E N 0.757 120.936 120.200 -0.035 0.000 2.314 33 E HA 0.610 4.960 4.350 -0.000 0.000 0.272 33 E C -1.541 175.050 176.600 -0.015 0.000 0.884 33 E CA -0.657 55.729 56.400 -0.023 0.000 0.753 33 E CB 2.398 32.096 29.700 -0.004 0.000 1.213 33 E HN 0.573 nan 8.360 nan 0.000 0.432 34 V N 2.040 121.937 119.914 -0.029 0.000 2.495 34 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 34 V C -0.424 175.659 176.094 -0.019 0.000 1.031 34 V CA -0.871 61.408 62.300 -0.035 0.000 0.871 34 V CB 1.553 33.332 31.823 -0.074 0.000 0.988 34 V HN 0.629 nan 8.190 nan 0.000 0.432 35 E N 2.870 123.074 120.200 0.006 0.000 2.158 35 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 35 E C -0.687 175.928 176.600 0.025 0.000 0.911 35 E CA -0.582 55.825 56.400 0.012 0.000 0.767 35 E CB 2.580 32.300 29.700 0.034 0.000 1.120 35 E HN 0.694 nan 8.360 nan 0.000 0.405 36 V N 0.199 120.113 119.914 0.001 0.000 3.158 36 V HA 0.627 4.747 4.120 -0.000 0.000 0.315 36 V C -2.442 173.632 176.094 -0.034 0.000 1.148 36 V CA -2.230 60.084 62.300 0.024 0.000 1.042 36 V CB 0.842 32.652 31.823 -0.021 0.000 1.101 36 V HN 0.447 nan 8.190 nan 0.000 0.448 37 P HA 0.130 nan 4.420 nan 0.000 0.281 37 P C 0.360 177.586 177.300 -0.124 0.000 1.274 37 P CA -0.130 62.906 63.100 -0.107 0.000 0.794 37 P CB 0.346 31.934 31.700 -0.186 0.000 1.201 38 Q N -0.791 118.952 119.800 -0.095 0.000 2.287 38 Q HA 0.073 4.413 4.340 -0.000 0.000 0.201 38 Q C -0.218 175.733 176.000 -0.082 0.000 0.946 38 Q CA 0.996 56.755 55.803 -0.075 0.000 0.868 38 Q CB 0.218 28.931 28.738 -0.041 0.000 0.967 38 Q HN 0.427 nan 8.270 nan 0.000 0.516 39 S N 1.090 116.744 115.700 -0.077 0.000 2.482 39 S HA 0.540 5.010 4.470 -0.000 0.000 0.303 39 S C -0.346 174.186 174.600 -0.112 0.000 1.091 39 S CA -0.828 57.335 58.200 -0.061 0.000 1.057 39 S CB 2.026 65.221 63.200 -0.009 0.000 1.031 39 S HN 0.193 nan 8.310 nan 0.000 0.485 40 V N 1.235 121.081 119.914 -0.114 0.000 2.581 40 V HA 0.591 4.711 4.120 -0.000 0.000 0.303 40 V C -0.034 176.093 176.094 0.055 0.000 1.041 40 V CA -1.166 61.080 62.300 -0.091 0.000 0.907 40 V CB 0.730 32.430 31.823 -0.204 0.000 0.994 40 V HN 0.809 nan 8.190 nan 0.000 0.442 41 L N 4.657 125.923 121.223 0.072 0.000 2.473 41 L HA 0.325 4.665 4.340 -0.000 0.000 0.268 41 L C -1.772 175.181 176.870 0.138 0.000 1.215 41 L CA -1.315 53.596 54.840 0.119 0.000 0.823 41 L CB 0.904 43.016 42.059 0.089 0.000 1.099 41 L HN 0.532 nan 8.230 nan 0.000 0.483 42 P HA -0.034 nan 4.420 nan 0.000 0.271 42 P C -0.562 176.760 177.300 0.037 0.000 1.218 42 P CA 0.030 63.183 63.100 0.089 0.000 0.780 42 P CB 0.733 32.513 31.700 0.133 0.000 0.901 43 D N 0.216 120.599 120.400 -0.029 0.000 2.746 43 D HA -0.108 4.532 4.640 -0.000 0.000 0.241 43 D C -0.885 175.439 176.300 0.039 0.000 1.140 43 D CA 1.149 55.139 54.000 -0.016 0.000 0.707 43 D CB -1.280 39.513 40.800 -0.012 0.000 1.034 43 D HN 0.373 nan 8.370 nan 0.000 0.423 44 T N -1.454 113.158 114.554 0.097 0.000 2.907 44 T HA 0.673 5.022 4.350 -0.000 0.000 0.290 44 T C 0.016 174.822 174.700 0.177 0.000 1.066 44 T CA -0.792 61.391 62.100 0.138 0.000 1.012 44 T CB 1.942 70.915 68.868 0.174 0.000 1.184 44 T HN -0.069 nan 8.240 nan 0.000 0.522 45 V N 2.586 122.583 119.914 0.138 0.000 2.465 45 V HA 0.717 4.837 4.120 -0.000 0.000 0.279 45 V C -0.691 175.535 176.094 0.220 0.000 1.045 45 V CA -0.310 62.048 62.300 0.097 0.000 0.938 45 V CB 0.069 31.913 31.823 0.035 0.000 0.986 45 V HN 0.815 nan 8.190 nan 0.000 0.467 46 F N 2.278 122.270 119.950 0.069 0.000 2.685 46 F HA 0.735 5.262 4.527 -0.000 0.000 0.315 46 F C -0.677 175.165 175.800 0.071 0.000 1.126 46 F CA -1.560 56.480 58.000 0.067 0.000 0.950 46 F CB 1.748 40.791 39.000 0.071 0.000 1.360 46 F HN 0.337 nan 8.300 nan 0.000 0.469 47 K N 1.289 121.875 120.400 0.310 0.000 2.118 47 K HA 0.846 5.166 4.320 -0.000 0.000 0.267 47 K C -1.393 175.371 176.600 0.274 0.000 0.991 47 K CA -0.511 55.884 56.287 0.181 0.000 0.916 47 K CB 1.527 34.130 32.500 0.172 0.000 1.041 47 K HN 1.082 nan 8.250 nan 0.000 0.455 48 A N 2.902 125.825 122.820 0.171 0.000 2.459 48 A HA 0.502 4.822 4.320 -0.000 0.000 0.296 48 A C -1.681 175.995 177.584 0.153 0.000 1.039 48 A CA -0.748 51.389 52.037 0.167 0.000 0.698 48 A CB 1.663 20.738 19.000 0.124 0.000 1.261 48 A HN 0.414 nan 8.150 nan 0.000 0.405 49 V N 2.913 122.899 119.914 0.120 0.000 2.407 49 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 49 V C -0.297 175.876 176.094 0.132 0.000 1.018 49 V CA -0.587 61.811 62.300 0.164 0.000 0.842 49 V CB 1.496 33.396 31.823 0.128 0.000 0.996 49 V HN 0.689 nan 8.190 nan 0.000 0.426 50 V N 5.886 125.931 119.914 0.220 0.000 2.407 50 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 50 V C 0.205 176.378 176.094 0.132 0.000 1.037 50 V CA -0.677 61.717 62.300 0.156 0.000 0.900 50 V CB 1.585 33.548 31.823 0.233 0.000 0.983 50 V HN 0.766 nan 8.190 nan 0.000 0.459 51 K N 6.015 126.462 120.400 0.078 0.000 2.235 51 K HA 0.628 4.947 4.320 -0.000 0.000 0.266 51 K C -0.898 175.728 176.600 0.043 0.000 0.980 51 K CA -0.402 55.926 56.287 0.068 0.000 0.849 51 K CB 1.860 34.393 32.500 0.054 0.000 1.098 51 K HN 0.530 nan 8.250 nan 0.000 0.445 52 I N 5.603 126.198 120.570 0.042 0.000 2.782 52 I HA 0.182 4.352 4.170 -0.000 0.000 0.279 52 I C -2.167 173.946 176.117 -0.007 0.000 1.247 52 I CA -1.759 59.540 61.300 -0.002 0.000 1.062 52 I CB 1.238 39.222 38.000 -0.027 0.000 1.421 52 I HN 0.359 nan 8.210 nan 0.000 0.558 53 P HA 0.429 nan 4.420 nan 0.000 0.281 53 P C -1.308 176.141 177.300 0.248 0.000 1.281 53 P CA -0.180 63.002 63.100 0.137 0.000 0.811 53 P CB 1.704 33.474 31.700 0.115 0.000 1.154 54 Y N -3.652 116.668 120.300 0.034 0.000 2.889 54 Y HA 0.262 4.812 4.550 -0.000 0.000 0.379 54 Y C -1.482 174.435 175.900 0.029 0.000 1.179 54 Y CA -1.391 56.728 58.100 0.033 0.000 1.178 54 Y CB 0.036 38.521 38.460 0.041 0.000 1.460 54 Y HN 0.163 nan 8.280 nan 0.000 0.472 55 D N 2.322 122.645 120.400 -0.128 0.000 2.348 55 D HA 0.077 4.717 4.640 -0.000 0.000 0.259 55 D C 1.265 177.277 176.300 -0.481 0.000 1.296 55 D CA 1.152 55.019 54.000 -0.222 0.000 0.931 55 D CB 1.514 42.249 40.800 -0.109 0.000 1.067 55 D HN 0.786 nan 8.370 nan 0.000 0.503 56 T N 2.497 116.795 114.554 -0.427 0.000 2.788 56 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 56 T C 1.111 175.628 174.700 -0.306 0.000 1.044 56 T CA 0.840 62.653 62.100 -0.478 0.000 1.139 56 T CB -0.048 68.701 68.868 -0.198 0.000 0.867 56 T HN 0.096 nan 8.240 nan 0.000 0.454 57 K N 2.287 122.574 120.400 -0.187 0.000 2.243 57 K HA 0.294 4.614 4.320 -0.000 0.000 0.232 57 K C -0.702 175.837 176.600 -0.102 0.000 1.237 57 K CA -0.145 56.075 56.287 -0.113 0.000 1.161 57 K CB -0.473 31.985 32.500 -0.070 0.000 1.505 57 K HN 0.403 nan 8.250 nan 0.000 0.271 58 L N 1.009 122.164 121.223 -0.112 0.000 2.672 58 L HA 0.300 4.640 4.340 -0.000 0.000 0.256 58 L C -1.987 174.863 176.870 -0.033 0.000 0.946 58 L CA -0.464 54.335 54.840 -0.068 0.000 0.889 58 L CB 1.893 43.905 42.059 -0.078 0.000 1.441 58 L HN 0.334 nan 8.230 nan 0.000 0.418 59 Q N 1.807 121.613 119.800 0.009 0.000 2.421 59 Q HA 0.751 5.091 4.340 -0.000 0.000 0.280 59 Q C -1.377 174.656 176.000 0.056 0.000 1.085 59 Q CA -0.713 55.116 55.803 0.043 0.000 0.807 59 Q CB 2.201 30.965 28.738 0.044 0.000 1.405 59 Q HN 0.602 nan 8.270 nan 0.000 0.419 60 Q N -0.825 119.021 119.800 0.076 0.000 2.241 60 Q HA 0.748 5.088 4.340 -0.000 0.000 0.262 60 Q C -0.637 175.408 176.000 0.074 0.000 1.014 60 Q CA -1.163 54.686 55.803 0.076 0.000 0.885 60 Q CB 1.127 29.920 28.738 0.093 0.000 1.311 60 Q HN 0.357 nan 8.270 nan 0.000 0.461 61 V N 1.249 121.206 119.914 0.072 0.000 2.763 61 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 61 V C 0.296 176.442 176.094 0.088 0.000 1.059 61 V CA 0.693 63.041 62.300 0.079 0.000 1.138 61 V CB 0.635 32.509 31.823 0.084 0.000 0.940 61 V HN 0.917 nan 8.190 nan 0.000 0.489 62 A N 4.257 127.132 122.820 0.092 0.000 2.580 62 A HA 0.870 5.190 4.320 -0.000 0.000 0.275 62 A C 1.349 179.003 177.584 0.116 0.000 1.321 62 A CA 0.145 52.244 52.037 0.104 0.000 0.924 62 A CB 0.175 19.237 19.000 0.103 0.000 1.512 62 A HN 1.197 nan 8.150 nan 0.000 0.492 63 A N 0.691 123.590 122.820 0.132 0.000 2.200 63 A HA -0.312 4.008 4.320 -0.000 0.000 0.210 63 A C 1.763 179.417 177.584 0.117 0.000 1.266 63 A CA 2.759 54.882 52.037 0.142 0.000 0.839 63 A CB -1.665 17.418 19.000 0.138 0.000 0.813 63 A HN 1.047 nan 8.150 nan 0.000 0.520 64 D N -1.314 119.144 120.400 0.097 0.000 2.248 64 D HA -0.084 4.556 4.640 -0.000 0.000 0.191 64 D C 1.235 177.581 176.300 0.078 0.000 1.013 64 D CA 2.281 56.327 54.000 0.076 0.000 0.883 64 D CB -0.848 39.990 40.800 0.064 0.000 0.915 64 D HN 1.711 nan 8.370 nan 0.000 0.448 65 G N -0.510 108.341 108.800 0.085 0.000 2.147 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.128 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.128 65 G C 0.754 175.700 174.900 0.076 0.000 1.026 65 G CA 0.583 45.736 45.100 0.089 0.000 0.693 65 G HN 0.374 nan 8.290 nan 0.000 0.499 66 S N 0.086 115.827 115.700 0.068 0.000 2.572 66 S HA 0.059 4.529 4.470 -0.000 0.000 0.241 66 S C 1.204 175.839 174.600 0.058 0.000 1.130 66 S CA 1.638 59.873 58.200 0.058 0.000 1.516 66 S CB -0.128 63.106 63.200 0.057 0.000 1.155 66 S HN 0.728 nan 8.310 nan 0.000 0.401 67 K N -0.040 120.396 120.400 0.059 0.000 1.722 67 K HA -0.010 4.310 4.320 -0.000 0.000 0.264 67 K C -1.220 175.412 176.600 0.053 0.000 1.318 67 K CA 0.029 56.349 56.287 0.055 0.000 0.381 67 K CB -0.892 31.637 32.500 0.047 0.000 2.906 67 K HN 0.279 nan 8.250 nan 0.000 0.576 68 V N 0.500 120.451 119.914 0.062 0.000 2.732 68 V HA 0.667 4.787 4.120 -0.000 0.000 0.297 68 V C 1.252 177.391 176.094 0.074 0.000 1.060 68 V CA 0.855 63.193 62.300 0.065 0.000 1.038 68 V CB 1.275 33.143 31.823 0.075 0.000 1.003 68 V HN 0.533 nan 8.190 nan 0.000 0.481 69 G N 5.008 113.850 108.800 0.071 0.000 2.680 69 G HA2 0.311 4.271 3.960 -0.000 0.000 0.274 69 G HA3 0.311 4.271 3.960 -0.000 0.000 0.274 69 G C -0.387 174.593 174.900 0.134 0.000 1.292 69 G CA 0.291 45.445 45.100 0.091 0.000 1.007 69 G HN 1.380 nan 8.290 nan 0.000 0.578 70 L N -2.925 118.417 121.223 0.198 0.000 2.327 70 L HA 0.795 5.135 4.340 -0.000 0.000 0.258 70 L C -1.125 175.865 176.870 0.200 0.000 1.024 70 L CA -1.358 53.611 54.840 0.214 0.000 0.825 70 L CB 2.352 44.552 42.059 0.236 0.000 1.386 70 L HN 0.329 nan 8.230 nan 0.000 0.417 71 N N 0.544 119.327 118.700 0.139 0.000 2.321 71 N HA 0.621 5.361 4.740 -0.000 0.000 0.299 71 N C -0.769 174.773 175.510 0.053 0.000 1.048 71 N CA -0.385 52.731 53.050 0.111 0.000 0.836 71 N CB 2.432 41.006 38.487 0.145 0.000 1.269 71 N HN 0.700 nan 8.380 nan 0.000 0.486 72 V N -0.268 119.661 119.914 0.026 0.000 2.837 72 V HA 1.034 5.154 4.120 -0.000 0.000 0.310 72 V C 0.418 176.542 176.094 0.049 0.000 1.059 72 V CA -0.330 61.968 62.300 -0.004 0.000 1.004 72 V CB 1.095 32.889 31.823 -0.049 0.000 1.045 72 V HN 0.588 nan 8.190 nan 0.000 0.465 73 G N 1.213 110.038 108.800 0.041 0.000 2.690 73 G HA2 0.964 4.924 3.960 -0.000 0.000 0.291 73 G HA3 0.964 4.924 3.960 -0.000 0.000 0.291 73 G C -1.002 173.953 174.900 0.093 0.000 1.403 73 G CA -0.349 44.794 45.100 0.073 0.000 0.864 73 G HN 1.740 nan 8.290 nan 0.000 0.480 74 A N -0.961 121.945 122.820 0.143 0.000 2.602 74 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 74 A C -1.413 176.304 177.584 0.222 0.000 1.114 74 A CA -0.313 51.833 52.037 0.181 0.000 0.683 74 A CB 1.656 20.760 19.000 0.175 0.000 1.281 74 A HN 2.163 nan 8.150 nan 0.000 0.416 75 V N 0.431 120.471 119.914 0.210 0.000 2.680 75 V HA 0.881 5.001 4.120 -0.000 0.000 0.309 75 V C -1.769 174.392 176.094 0.112 0.000 1.052 75 V CA -0.656 61.765 62.300 0.201 0.000 0.908 75 V CB 1.475 33.424 31.823 0.211 0.000 1.001 75 V HN 1.555 nan 8.190 nan 0.000 0.431 76 L N 7.557 128.810 121.223 0.051 0.000 2.482 76 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 76 L C -0.687 176.109 176.870 -0.124 0.000 0.967 76 L CA -0.455 54.312 54.840 -0.122 0.000 0.851 76 L CB 2.018 43.822 42.059 -0.425 0.000 1.242 76 L HN 0.820 nan 8.230 nan 0.000 0.404 77 M N 5.240 124.764 119.600 -0.126 0.000 2.101 77 M HA 0.538 5.018 4.480 -0.000 0.000 0.340 77 M C -1.186 174.977 176.300 -0.227 0.000 1.057 77 M CA -0.560 54.659 55.300 -0.136 0.000 0.984 77 M CB 1.132 33.676 32.600 -0.094 0.000 1.560 77 M HN 0.396 nan 8.290 nan 0.000 0.435 78 L N 3.679 124.783 121.223 -0.199 0.000 2.440 78 L HA 0.730 5.070 4.340 -0.000 0.000 0.262 78 L C -2.284 174.480 176.870 -0.175 0.000 1.072 78 L CA -1.742 52.946 54.840 -0.252 0.000 0.798 78 L CB 0.037 41.965 42.059 -0.218 0.000 1.307 78 L HN 0.448 nan 8.230 nan 0.000 0.475 79 P HA 0.159 nan 4.420 nan 0.000 0.282 79 P C -1.031 176.357 177.300 0.146 0.000 1.249 79 P CA -0.686 62.373 63.100 -0.069 0.000 0.806 79 P CB 0.540 32.106 31.700 -0.223 0.000 0.984 80 E N 1.443 121.676 120.200 0.055 0.000 2.900 80 E HA 0.113 4.463 4.350 -0.000 0.000 0.259 80 E C 1.293 177.899 176.600 0.011 0.000 0.918 80 E CA 2.309 58.731 56.400 0.036 0.000 0.960 80 E CB -0.730 28.989 29.700 0.031 0.000 0.908 80 E HN 0.739 nan 8.360 nan 0.000 0.511 81 G N 3.725 112.504 108.800 -0.035 0.000 3.349 81 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.202 81 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.202 81 G C -0.087 174.667 174.900 -0.243 0.000 1.588 81 G CA -0.305 44.677 45.100 -0.196 0.000 1.198 81 G HN 0.489 nan 8.290 nan 0.000 0.588 82 F N 3.708 123.591 119.950 -0.112 0.000 2.623 82 F HA 0.391 4.918 4.527 0.000 0.000 0.381 82 F C 1.259 177.003 175.800 -0.093 0.000 1.081 82 F CA 1.380 59.331 58.000 -0.082 0.000 1.293 82 F CB 0.390 39.355 39.000 -0.058 0.000 1.006 82 F HN 0.683 nan 8.300 nan 0.000 0.578 83 K N 2.282 122.684 120.400 0.004 0.000 2.522 83 K HA 0.632 4.952 4.320 -0.000 0.000 0.275 83 K C -1.406 175.146 176.600 -0.081 0.000 1.006 83 K CA -1.067 55.198 56.287 -0.037 0.000 0.890 83 K CB 1.673 34.143 32.500 -0.050 0.000 1.475 83 K HN 0.301 nan 8.250 nan 0.000 0.441 84 I N 2.012 122.526 120.570 -0.094 0.000 2.505 84 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 84 I C 0.623 176.693 176.117 -0.079 0.000 1.104 84 I CA -0.208 61.010 61.300 -0.136 0.000 1.387 84 I CB 0.408 38.322 38.000 -0.143 0.000 1.404 84 I HN 0.811 nan 8.210 nan 0.000 0.528 85 A N 9.448 132.210 122.820 -0.098 0.000 2.540 85 A HA 0.221 4.541 4.320 -0.000 0.000 0.239 85 A C -1.988 175.586 177.584 -0.017 0.000 1.061 85 A CA -0.754 51.247 52.037 -0.061 0.000 0.758 85 A CB -0.732 18.226 19.000 -0.071 0.000 0.991 85 A HN 0.519 nan 8.150 nan 0.000 0.502 86 P HA -0.130 nan 4.420 nan 0.000 0.262 86 P C 0.845 178.155 177.300 0.015 0.000 1.151 86 P CA 0.785 63.888 63.100 0.005 0.000 0.757 86 P CB 0.385 32.083 31.700 -0.003 0.000 0.754 87 E N 2.937 123.151 120.200 0.023 0.000 2.114 87 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 87 E C 1.472 178.084 176.600 0.019 0.000 1.008 87 E CA 1.333 57.749 56.400 0.026 0.000 0.810 87 E CB 0.055 29.770 29.700 0.024 0.000 0.739 87 E HN 0.485 nan 8.360 nan 0.000 0.456 88 E N 0.274 120.482 120.200 0.014 0.000 2.478 88 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 88 E C 1.567 178.174 176.600 0.012 0.000 1.045 88 E CA 0.340 56.748 56.400 0.012 0.000 0.868 88 E CB 0.072 29.778 29.700 0.009 0.000 0.885 88 E HN 0.149 nan 8.360 nan 0.000 0.505 89 R N 0.018 120.524 120.500 0.011 0.000 2.210 89 R HA 0.305 4.645 4.340 -0.000 0.000 0.203 89 R C 0.882 177.191 176.300 0.016 0.000 1.010 89 R CA -0.067 56.039 56.100 0.011 0.000 1.008 89 R CB 0.224 30.527 30.300 0.005 0.000 0.923 89 R HN 0.141 nan 8.270 nan 0.000 0.469 90 I N 3.456 124.037 120.570 0.018 0.000 2.775 90 I HA -0.014 4.156 4.170 -0.000 0.000 0.290 90 I C -1.846 174.287 176.117 0.026 0.000 1.203 90 I CA -1.170 60.145 61.300 0.025 0.000 1.433 90 I CB 0.406 38.424 38.000 0.031 0.000 1.354 90 I HN 0.035 nan 8.210 nan 0.000 0.579 91 P HA 0.301 nan 4.420 nan 0.000 0.319 91 P C 0.162 177.480 177.300 0.031 0.000 1.291 91 P CA -0.486 62.631 63.100 0.029 0.000 0.817 91 P CB 1.305 33.023 31.700 0.031 0.000 1.349 92 E N -0.267 119.949 120.200 0.028 0.000 2.008 92 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 92 E C 1.834 178.453 176.600 0.031 0.000 0.986 92 E CA 1.285 57.701 56.400 0.026 0.000 0.807 92 E CB -0.263 29.450 29.700 0.021 0.000 0.766 92 E HN 0.579 nan 8.360 nan 0.000 0.450 93 E N 1.135 121.354 120.200 0.032 0.000 2.130 93 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 93 E C 2.183 178.809 176.600 0.042 0.000 0.998 93 E CA 1.388 57.808 56.400 0.034 0.000 0.806 93 E CB -0.630 29.090 29.700 0.033 0.000 0.738 93 E HN 0.301 nan 8.360 nan 0.000 0.459 94 L N 0.591 121.842 121.223 0.047 0.000 2.079 94 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 94 L C 2.648 179.550 176.870 0.054 0.000 1.081 94 L CA 2.042 56.915 54.840 0.055 0.000 0.752 94 L CB -0.395 41.698 42.059 0.056 0.000 0.896 94 L HN 0.311 nan 8.230 nan 0.000 0.433 95 K N 0.237 120.663 120.400 0.044 0.000 2.097 95 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 95 K C 2.020 178.644 176.600 0.039 0.000 1.049 95 K CA 1.417 57.728 56.287 0.040 0.000 0.933 95 K CB 0.107 32.625 32.500 0.030 0.000 0.717 95 K HN 0.334 nan 8.250 nan 0.000 0.442 96 K N 0.588 121.011 120.400 0.038 0.000 2.025 96 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 96 K C 1.964 178.595 176.600 0.052 0.000 1.049 96 K CA 1.518 57.828 56.287 0.038 0.000 0.933 96 K CB -0.036 32.483 32.500 0.032 0.000 0.714 96 K HN 0.215 nan 8.250 nan 0.000 0.438 97 E N 0.560 120.795 120.200 0.059 0.000 2.171 97 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 97 E C 1.964 178.619 176.600 0.092 0.000 0.997 97 E CA 1.482 57.927 56.400 0.075 0.000 0.810 97 E CB -0.033 29.713 29.700 0.078 0.000 0.738 97 E HN 0.124 nan 8.360 nan 0.000 0.467 98 V N -0.440 119.520 119.914 0.077 0.000 2.426 98 V HA 0.092 4.212 4.120 -0.000 0.000 0.242 98 V C 1.242 177.352 176.094 0.027 0.000 1.036 98 V CA 0.954 63.295 62.300 0.069 0.000 1.044 98 V CB -0.537 31.338 31.823 0.087 0.000 0.688 98 V HN 0.490 nan 8.190 nan 0.000 0.462 99 G N 0.496 109.314 108.800 0.030 0.000 2.627 99 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 99 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 99 G C -0.583 174.295 174.900 -0.036 0.000 1.331 99 G CA -0.089 45.046 45.100 0.058 0.000 0.891 99 G HN 0.239 nan 8.290 nan 0.000 0.539 100 D N 0.318 120.722 120.400 0.007 0.000 2.924 100 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 100 D C 0.622 176.790 176.300 -0.219 0.000 1.198 100 D CA 0.491 54.447 54.000 -0.075 0.000 0.958 100 D CB 0.067 40.869 40.800 0.003 0.000 1.169 100 D HN 0.396 nan 8.370 nan 0.000 0.438 101 V N 0.812 120.502 119.914 -0.373 0.000 2.483 101 V HA 0.127 4.247 4.120 -0.000 0.000 0.295 101 V C -0.206 175.547 176.094 -0.567 0.000 1.035 101 V CA -0.852 61.079 62.300 -0.615 0.000 0.896 101 V CB 1.969 33.218 31.823 -0.956 0.000 0.986 101 V HN 0.207 nan 8.190 nan 0.000 0.447 102 Y N 5.496 125.455 120.300 -0.569 0.000 2.736 102 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 102 Y C 0.062 175.801 175.900 -0.269 0.000 1.301 102 Y CA -0.819 57.057 58.100 -0.374 0.000 1.676 102 Y CB -0.068 38.260 38.460 -0.219 0.000 1.725 102 Y HN 0.583 nan 8.280 nan 0.000 0.466 103 F N 4.232 124.064 119.950 -0.198 0.000 2.518 103 F HA 0.005 4.532 4.527 -0.000 0.000 0.375 103 F C 0.354 175.914 175.800 -0.401 0.000 1.097 103 F CA -0.060 57.781 58.000 -0.265 0.000 1.108 103 F CB 0.271 39.176 39.000 -0.158 0.000 1.078 103 F HN 0.423 nan 8.300 nan 0.000 0.564 104 Q N 4.741 124.435 119.800 -0.175 0.000 2.333 104 Q HA 0.482 4.822 4.340 -0.000 0.000 0.267 104 Q C -2.942 173.038 176.000 -0.033 0.000 1.012 104 Q CA -2.761 52.910 55.803 -0.221 0.000 0.824 104 Q CB 1.646 30.164 28.738 -0.368 0.000 1.290 104 Q HN 0.263 nan 8.270 nan 0.000 0.449 105 P HA -0.091 nan 4.420 nan 0.000 0.267 105 P C -0.577 176.758 177.300 0.059 0.000 1.209 105 P CA 0.104 63.230 63.100 0.043 0.000 0.763 105 P CB 0.174 31.885 31.700 0.019 0.000 0.816 106 Y N 6.263 126.584 120.300 0.035 0.000 2.128 106 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 106 Y C 1.027 176.962 175.900 0.058 0.000 1.154 106 Y CA 1.661 59.795 58.100 0.058 0.000 1.149 106 Y CB 0.236 38.735 38.460 0.065 0.000 0.976 106 Y HN 0.253 nan 8.280 nan 0.000 0.505 107 K N -0.384 120.116 120.400 0.166 0.000 2.495 107 K HA 0.262 4.582 4.320 -0.000 0.000 0.268 107 K C -0.963 175.682 176.600 0.073 0.000 1.008 107 K CA -0.811 55.535 56.287 0.098 0.000 0.882 107 K CB 1.178 33.794 32.500 0.194 0.000 1.443 107 K HN -0.075 nan 8.250 nan 0.000 0.447 108 E N 0.395 120.623 120.200 0.046 0.000 2.606 108 E HA -0.003 4.347 4.350 -0.000 0.000 0.248 108 E C 0.621 177.246 176.600 0.042 0.000 1.005 108 E CA 1.624 58.045 56.400 0.034 0.000 0.946 108 E CB 0.136 29.851 29.700 0.026 0.000 0.928 108 E HN 0.914 nan 8.360 nan 0.000 0.494 109 G N 3.829 112.650 108.800 0.035 0.000 2.320 109 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.242 109 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.242 109 G C 0.479 175.405 174.900 0.044 0.000 1.033 109 G CA 0.047 45.168 45.100 0.034 0.000 0.620 109 G HN 0.578 nan 8.290 nan 0.000 0.517 110 Q N 1.259 121.100 119.800 0.069 0.000 2.684 110 Q HA 0.310 4.650 4.340 -0.000 0.000 0.233 110 Q C 0.272 176.313 176.000 0.068 0.000 1.352 110 Q CA 0.136 55.986 55.803 0.078 0.000 0.872 110 Q CB -0.181 28.629 28.738 0.120 0.000 1.674 110 Q HN 0.544 nan 8.270 nan 0.000 0.558 111 D N 0.713 121.136 120.400 0.039 0.000 2.332 111 D HA -0.069 4.571 4.640 -0.000 0.000 0.244 111 D C 0.670 176.983 176.300 0.021 0.000 1.136 111 D CA 0.326 54.342 54.000 0.025 0.000 0.884 111 D CB 0.262 41.067 40.800 0.008 0.000 0.906 111 D HN 0.454 nan 8.370 nan 0.000 0.520 112 N N -0.591 118.129 118.700 0.033 0.000 2.142 112 N HA -0.004 4.736 4.740 -0.000 0.000 0.233 112 N C -1.047 174.468 175.510 0.008 0.000 1.335 112 N CA -0.029 53.035 53.050 0.024 0.000 0.837 112 N CB 0.422 38.934 38.487 0.041 0.000 1.238 112 N HN -0.133 nan 8.380 nan 0.000 0.501 113 V N 1.749 121.686 119.914 0.039 0.000 2.482 113 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 113 V C -0.616 175.551 176.094 0.121 0.000 1.026 113 V CA -0.623 61.708 62.300 0.052 0.000 0.856 113 V CB 1.725 33.584 31.823 0.060 0.000 1.001 113 V HN 0.084 nan 8.190 nan 0.000 0.424 114 L N 5.189 126.489 121.223 0.128 0.000 2.356 114 L HA 0.598 4.938 4.340 -0.000 0.000 0.277 114 L C -0.314 176.718 176.870 0.269 0.000 0.996 114 L CA -0.492 54.466 54.840 0.196 0.000 0.822 114 L CB 1.971 44.158 42.059 0.213 0.000 1.256 114 L HN 0.380 nan 8.230 nan 0.000 0.413 115 L N 3.062 124.418 121.223 0.222 0.000 2.453 115 L HA 0.592 4.932 4.340 -0.000 0.000 0.261 115 L C -0.335 176.650 176.870 0.191 0.000 1.179 115 L CA -0.436 54.526 54.840 0.203 0.000 0.813 115 L CB 1.686 43.821 42.059 0.127 0.000 1.110 115 L HN 0.359 nan 8.230 nan 0.000 0.466 116 V N 0.369 120.382 119.914 0.165 0.000 2.950 116 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 116 V C -0.150 175.986 176.094 0.070 0.000 1.297 116 V CA 0.139 62.497 62.300 0.098 0.000 0.962 116 V CB 1.789 33.714 31.823 0.170 0.000 1.081 116 V HN 1.060 nan 8.190 nan 0.000 0.432 117 G N 6.112 114.919 108.800 0.011 0.000 2.758 117 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 117 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 117 G C -3.052 171.915 174.900 0.112 0.000 1.389 117 G CA -0.557 44.575 45.100 0.053 0.000 0.845 117 G HN 0.709 nan 8.290 nan 0.000 0.572 118 P HA 0.650 nan 4.420 nan 0.000 0.272 118 P C -0.029 177.319 177.300 0.080 0.000 1.230 118 P CA -0.285 62.898 63.100 0.138 0.000 0.788 118 P CB 0.732 32.537 31.700 0.175 0.000 0.949 119 L N 1.090 122.372 121.223 0.098 0.000 2.735 119 L HA 0.351 4.691 4.340 -0.000 0.000 0.258 119 L C -2.860 174.130 176.870 0.199 0.000 0.920 119 L CA -1.543 53.365 54.840 0.112 0.000 0.958 119 L CB 2.823 44.876 42.059 -0.010 0.000 1.499 119 L HN 0.262 nan 8.230 nan 0.000 0.441 120 P HA 0.199 nan 4.420 nan 0.000 0.292 120 P C 0.526 177.926 177.300 0.168 0.000 1.287 120 P CA -0.245 62.960 63.100 0.175 0.000 0.800 120 P CB 1.731 33.508 31.700 0.128 0.000 0.945 121 G N 3.593 112.492 108.800 0.166 0.000 2.503 121 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 121 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 121 G C 1.195 176.237 174.900 0.236 0.000 1.131 121 G CA 0.591 45.813 45.100 0.203 0.000 0.756 121 G HN 0.541 nan 8.290 nan 0.000 0.572 122 E N 0.431 120.725 120.200 0.157 0.000 2.038 122 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 122 E C 2.543 179.153 176.600 0.016 0.000 1.000 122 E CA 1.582 58.037 56.400 0.092 0.000 0.803 122 E CB -0.263 29.460 29.700 0.037 0.000 0.750 122 E HN 0.621 nan 8.360 nan 0.000 0.448 123 Q N -0.600 119.126 119.800 -0.122 0.000 2.396 123 Q HA 0.069 4.409 4.340 -0.000 0.000 0.209 123 Q C 0.233 176.011 176.000 -0.370 0.000 0.906 123 Q CA 0.230 55.861 55.803 -0.287 0.000 0.927 123 Q CB 0.093 28.557 28.738 -0.457 0.000 1.069 123 Q HN 0.317 nan 8.270 nan 0.000 0.523 124 Y N 1.309 121.638 120.300 0.047 0.000 2.667 124 Y HA 0.123 4.673 4.550 -0.000 0.000 0.340 124 Y C 1.277 177.199 175.900 0.038 0.000 1.303 124 Y CA -0.681 57.439 58.100 0.033 0.000 1.769 124 Y CB 0.382 38.849 38.460 0.011 0.000 1.804 124 Y HN 0.070 nan 8.280 nan 0.000 0.451 125 Q N 1.249 121.165 119.800 0.193 0.000 2.511 125 Q HA 0.048 4.388 4.340 -0.000 0.000 0.236 125 Q C 0.339 176.418 176.000 0.131 0.000 0.893 125 Q CA 0.797 56.686 55.803 0.144 0.000 0.947 125 Q CB 0.675 29.488 28.738 0.125 0.000 1.110 125 Q HN 0.693 nan 8.270 nan 0.000 0.591 126 E N -0.398 119.890 120.200 0.147 0.000 2.303 126 E HA 0.538 4.888 4.350 -0.000 0.000 0.254 126 E C -0.506 176.220 176.600 0.209 0.000 0.979 126 E CA -0.948 55.546 56.400 0.155 0.000 0.843 126 E CB 1.731 31.513 29.700 0.137 0.000 1.245 126 E HN 0.041 nan 8.360 nan 0.000 0.413 127 I N 1.321 122.011 120.570 0.199 0.000 2.611 127 I HA 0.155 4.325 4.170 -0.000 0.000 0.287 127 I C -0.810 175.432 176.117 0.208 0.000 1.184 127 I CA -0.762 60.635 61.300 0.162 0.000 1.054 127 I CB 1.975 40.064 38.000 0.148 0.000 1.257 127 I HN 0.309 nan 8.210 nan 0.000 0.435 128 V N 6.179 126.181 119.914 0.148 0.000 2.863 128 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 128 V C -0.767 175.487 176.094 0.268 0.000 1.061 128 V CA -0.095 62.341 62.300 0.226 0.000 1.024 128 V CB 1.894 33.818 31.823 0.169 0.000 1.049 128 V HN 0.381 nan 8.190 nan 0.000 0.471 129 F N 3.980 123.982 119.950 0.087 0.000 2.553 129 F HA 0.437 4.964 4.527 -0.000 0.000 0.335 129 F C -2.317 173.386 175.800 -0.161 0.000 1.148 129 F CA -2.282 55.671 58.000 -0.078 0.000 0.963 129 F CB 2.179 41.023 39.000 -0.261 0.000 1.217 129 F HN 0.283 nan 8.300 nan 0.000 0.441 130 P HA 0.194 nan 4.420 nan 0.000 0.281 130 P C -0.861 176.308 177.300 -0.219 0.000 1.286 130 P CA -0.007 63.050 63.100 -0.072 0.000 0.772 130 P CB 1.841 33.553 31.700 0.019 0.000 0.862 131 V N 5.308 124.955 119.914 -0.443 0.000 2.823 131 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 131 V C -1.423 174.365 176.094 -0.510 0.000 1.072 131 V CA -1.269 60.718 62.300 -0.522 0.000 0.937 131 V CB 2.144 33.572 31.823 -0.658 0.000 1.013 131 V HN 0.322 nan 8.190 nan 0.000 0.430 132 L N 5.944 127.031 121.223 -0.226 0.000 2.305 132 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 132 L C 0.314 177.142 176.870 -0.071 0.000 1.013 132 L CA 0.193 54.969 54.840 -0.107 0.000 0.819 132 L CB 1.772 43.780 42.059 -0.085 0.000 1.227 132 L HN 1.021 nan 8.230 nan 0.000 0.417 133 S N 6.493 122.228 115.700 0.058 0.000 2.549 133 S HA 0.483 4.952 4.470 -0.000 0.000 0.283 133 S C -2.232 172.120 174.600 -0.412 0.000 1.320 133 S CA -0.921 57.127 58.200 -0.254 0.000 1.058 133 S CB 0.067 63.324 63.200 0.096 0.000 0.882 133 S HN 0.627 nan 8.310 nan 0.000 0.498 134 P HA -0.022 nan 4.420 nan 0.000 0.272 134 P C -0.595 176.498 177.300 -0.344 0.000 1.225 134 P CA 0.036 62.838 63.100 -0.497 0.000 0.800 134 P CB 0.188 31.503 31.700 -0.642 0.000 0.894 135 N N 0.386 118.919 118.700 -0.278 0.000 2.576 135 N HA 0.285 5.025 4.740 -0.000 0.000 0.269 135 N C -2.200 173.150 175.510 -0.267 0.000 1.058 135 N CA -2.392 50.520 53.050 -0.231 0.000 0.860 135 N CB 0.677 39.082 38.487 -0.136 0.000 1.249 135 N HN 0.018 nan 8.380 nan 0.000 0.525 136 P HA -0.022 nan 4.420 nan 0.000 0.225 136 P C 0.512 177.666 177.300 -0.244 0.000 1.148 136 P CA 1.145 63.971 63.100 -0.457 0.000 0.779 136 P CB 0.361 31.493 31.700 -0.948 0.000 0.780 137 T N -3.234 111.242 114.554 -0.131 0.000 3.067 137 T HA -0.031 4.319 4.350 -0.000 0.000 0.261 137 T C 1.425 176.091 174.700 -0.056 0.000 1.110 137 T CA 1.488 63.560 62.100 -0.048 0.000 1.113 137 T CB -0.720 68.154 68.868 0.011 0.000 0.917 137 T HN 0.234 nan 8.240 nan 0.000 0.499 138 T N -1.161 113.347 114.554 -0.078 0.000 3.010 138 T HA 0.177 4.527 4.350 -0.000 0.000 0.257 138 T C 0.225 174.875 174.700 -0.084 0.000 1.020 138 T CA -0.284 61.776 62.100 -0.067 0.000 0.938 138 T CB 0.221 69.055 68.868 -0.057 0.000 1.049 138 T HN 0.119 nan 8.240 nan 0.000 0.522 139 D N 1.353 121.682 120.400 -0.117 0.000 2.483 139 D HA 0.314 4.954 4.640 -0.000 0.000 0.281 139 D C 1.035 177.264 176.300 -0.119 0.000 1.174 139 D CA -0.445 53.489 54.000 -0.110 0.000 0.938 139 D CB 0.672 41.394 40.800 -0.129 0.000 1.002 139 D HN 0.011 nan 8.370 nan 0.000 0.501 140 K N 1.045 121.388 120.400 -0.095 0.000 2.189 140 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 140 K C 1.317 177.821 176.600 -0.160 0.000 1.046 140 K CA 1.404 57.622 56.287 -0.116 0.000 0.928 140 K CB 0.002 32.460 32.500 -0.070 0.000 0.720 140 K HN 0.572 nan 8.250 nan 0.000 0.458 141 N N -0.055 118.598 118.700 -0.077 0.000 2.383 141 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 141 N C 0.144 175.682 175.510 0.046 0.000 1.141 141 N CA -0.250 52.808 53.050 0.013 0.000 0.851 141 N CB 0.206 38.739 38.487 0.076 0.000 0.976 141 N HN 0.024 nan 8.380 nan 0.000 0.465 142 I N 1.801 122.328 120.570 -0.071 0.000 2.395 142 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 142 I C -0.286 175.731 176.117 -0.166 0.000 1.023 142 I CA -0.328 60.924 61.300 -0.081 0.000 1.350 142 I CB 0.624 38.509 38.000 -0.191 0.000 1.409 142 I HN 0.224 nan 8.210 nan 0.000 0.507 143 H N 5.048 124.094 119.070 -0.041 0.000 2.533 143 H HA 0.383 4.939 4.556 -0.000 0.000 0.343 143 H C -0.070 175.264 175.328 0.010 0.000 1.160 143 H CA -0.329 55.727 56.048 0.014 0.000 1.218 143 H CB 1.297 31.124 29.762 0.107 0.000 1.566 143 H HN 0.296 nan 8.280 nan 0.000 0.522 144 F N 0.720 120.794 119.950 0.208 0.000 1.983 144 F HA 0.192 4.719 4.527 -0.000 0.000 0.193 144 F C 1.915 177.892 175.800 0.294 0.000 0.793 144 F CA 1.538 59.663 58.000 0.208 0.000 1.147 144 F CB -0.477 38.597 39.000 0.123 0.000 2.140 144 F HN 0.794 nan 8.300 nan 0.000 0.605 145 G N 0.116 109.193 108.800 0.461 0.000 2.601 145 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 145 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 145 G C -0.794 174.243 174.900 0.228 0.000 1.294 145 G CA 0.186 45.417 45.100 0.219 0.000 0.912 145 G HN 0.839 nan 8.290 nan 0.000 0.574 146 K N -0.890 119.476 120.400 -0.056 0.000 2.371 146 K HA 0.749 5.069 4.320 -0.000 0.000 0.251 146 K C -1.508 174.968 176.600 -0.206 0.000 0.934 146 K CA -1.045 55.247 56.287 0.007 0.000 0.798 146 K CB 1.634 34.117 32.500 -0.028 0.000 1.204 146 K HN 0.674 nan 8.250 nan 0.000 0.427 147 Y N 0.705 120.984 120.300 -0.035 0.000 2.581 147 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 147 Y C -0.051 175.776 175.900 -0.122 0.000 1.036 147 Y CA -0.761 57.303 58.100 -0.059 0.000 1.042 147 Y CB 2.411 40.840 38.460 -0.052 0.000 1.289 147 Y HN 0.821 nan 8.280 nan 0.000 0.471 148 A N 1.774 124.605 122.820 0.020 0.000 2.296 148 A HA 0.736 5.056 4.320 -0.000 0.000 0.264 148 A C -0.898 176.500 177.584 -0.311 0.000 1.097 148 A CA -0.231 51.737 52.037 -0.113 0.000 0.811 148 A CB 0.192 19.155 19.000 -0.061 0.000 1.072 148 A HN 0.674 nan 8.150 nan 0.000 0.495 149 I N 1.362 121.711 120.570 -0.369 0.000 2.497 149 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 149 I C -1.134 174.738 176.117 -0.407 0.000 1.060 149 I CA -0.397 60.647 61.300 -0.426 0.000 1.071 149 I CB 1.468 39.304 38.000 -0.273 0.000 1.216 149 I HN 0.668 nan 8.210 nan 0.000 0.442 150 H N 6.218 125.232 119.070 -0.095 0.000 2.519 150 H HA 0.344 4.900 4.556 0.000 0.000 0.316 150 H C -0.214 175.054 175.328 -0.100 0.000 1.065 150 H CA -0.951 55.045 56.048 -0.086 0.000 1.264 150 H CB 1.911 31.632 29.762 -0.067 0.000 1.413 150 H HN 0.321 nan 8.280 nan 0.000 0.465 151 L N 2.106 123.316 121.223 -0.022 0.000 2.456 151 L HA 0.425 4.765 4.340 -0.000 0.000 0.246 151 L C 0.752 177.611 176.870 -0.018 0.000 1.238 151 L CA 0.395 55.208 54.840 -0.045 0.000 0.826 151 L CB 0.356 42.371 42.059 -0.073 0.000 1.150 151 L HN 0.963 nan 8.230 nan 0.000 0.514 152 G N 1.610 110.389 108.800 -0.035 0.000 3.247 152 G HA2 0.580 4.540 3.960 -0.000 0.000 0.243 152 G HA3 0.580 4.540 3.960 -0.000 0.000 0.243 152 G C -1.254 173.680 174.900 0.057 0.000 3.838 152 G CA -0.041 45.025 45.100 -0.055 0.000 0.438 152 G HN 0.868 nan 8.290 nan 0.000 0.304 153 A N 1.905 124.631 122.820 -0.156 0.000 2.340 153 A HA 0.935 5.255 4.320 -0.000 0.000 0.331 153 A C -0.214 177.399 177.584 0.049 0.000 1.140 153 A CA -0.819 51.222 52.037 0.008 0.000 0.801 153 A CB 1.799 20.775 19.000 -0.041 0.000 1.234 153 A HN 1.053 nan 8.150 nan 0.000 0.469 154 N N 1.041 119.809 118.700 0.114 0.000 2.331 154 N HA 0.439 5.179 4.740 -0.000 0.000 0.280 154 N C -1.312 174.181 175.510 -0.028 0.000 1.155 154 N CA -0.531 52.572 53.050 0.089 0.000 0.822 154 N CB 2.118 40.658 38.487 0.089 0.000 1.619 154 N HN 0.848 nan 8.380 nan 0.000 0.476 155 R N 1.697 122.179 120.500 -0.030 0.000 2.854 155 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 155 R C 0.118 176.439 176.300 0.035 0.000 0.994 155 R CA 0.488 56.539 56.100 -0.081 0.000 0.945 155 R CB 0.236 30.352 30.300 -0.306 0.000 1.194 155 R HN 0.713 nan 8.270 nan 0.000 0.476 156 G N 1.961 110.800 108.800 0.065 0.000 2.901 156 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.654 156 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.654 156 G C -0.892 174.105 174.900 0.160 0.000 1.550 156 G CA -0.008 45.170 45.100 0.129 0.000 0.978 156 G HN 0.905 nan 8.290 nan 0.000 0.566 157 R N 0.664 121.215 120.500 0.086 0.000 2.615 157 R HA 0.606 4.945 4.340 -0.000 0.000 0.270 157 R C 1.170 177.371 176.300 -0.165 0.000 1.081 157 R CA -0.200 55.896 56.100 -0.007 0.000 1.154 157 R CB 0.251 30.541 30.300 -0.016 0.000 1.063 157 R HN 1.013 nan 8.270 nan 0.000 0.519 158 G N 0.218 108.776 108.800 -0.404 0.000 2.588 158 G HA2 0.112 4.072 3.960 -0.000 0.000 0.281 158 G HA3 0.112 4.072 3.960 -0.000 0.000 0.281 158 G C -0.188 174.426 174.900 -0.478 0.000 1.236 158 G CA -0.524 44.146 45.100 -0.717 0.000 0.969 158 G HN 0.538 nan 8.290 nan 0.000 0.504 159 Q N -1.284 118.245 119.800 -0.452 0.000 2.281 159 Q HA 0.294 4.634 4.340 -0.000 0.000 0.215 159 Q C 0.157 175.929 176.000 -0.379 0.000 0.867 159 Q CA 0.377 55.969 55.803 -0.352 0.000 0.940 159 Q CB 0.769 29.356 28.738 -0.251 0.000 1.111 159 Q HN 0.420 nan 8.270 nan 0.000 0.513 160 I N 0.112 120.425 120.570 -0.428 0.000 2.563 160 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 160 I C -0.986 174.880 176.117 -0.418 0.000 1.123 160 I CA -1.080 59.993 61.300 -0.379 0.000 1.059 160 I CB 0.412 38.279 38.000 -0.223 0.000 1.229 160 I HN -0.014 nan 8.210 nan 0.000 0.442 161 Y N 6.683 126.817 120.300 -0.277 0.000 2.805 161 Y HA 0.000 4.550 4.550 0.000 0.000 0.331 161 Y C -0.885 174.729 175.900 -0.477 0.000 1.241 161 Y CA -0.739 57.094 58.100 -0.444 0.000 1.546 161 Y CB 0.145 38.434 38.460 -0.285 0.000 1.248 161 Y HN 0.453 nan 8.280 nan 0.000 0.559 162 P HA -0.308 nan 4.420 nan 0.000 0.223 162 P C 1.262 178.394 177.300 -0.280 0.000 1.153 162 P CA 2.442 65.233 63.100 -0.514 0.000 0.853 162 P CB -0.165 31.015 31.700 -0.866 0.000 0.777 163 T N -5.043 109.388 114.554 -0.204 0.000 2.857 163 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 163 T C 1.721 176.373 174.700 -0.080 0.000 1.048 163 T CA 1.330 63.360 62.100 -0.116 0.000 1.139 163 T CB -0.643 68.177 68.868 -0.080 0.000 0.874 163 T HN 0.286 nan 8.240 nan 0.000 0.455 164 G N 1.288 110.048 108.800 -0.066 0.000 2.318 164 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.172 164 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.172 164 G C -0.240 174.649 174.900 -0.018 0.000 1.002 164 G CA -0.231 44.839 45.100 -0.050 0.000 0.697 164 G HN 0.666 nan 8.290 nan 0.000 0.483 165 E N 1.108 121.324 120.200 0.027 0.000 2.248 165 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 165 E C -0.237 176.412 176.600 0.081 0.000 1.008 165 E CA -0.875 55.562 56.400 0.061 0.000 0.856 165 E CB 1.734 31.481 29.700 0.079 0.000 1.120 165 E HN 0.168 nan 8.360 nan 0.000 0.397 166 K N 0.890 121.331 120.400 0.068 0.000 2.397 166 K HA 0.019 4.339 4.320 -0.000 0.000 0.265 166 K C 0.538 177.172 176.600 0.056 0.000 0.982 166 K CA 0.220 56.515 56.287 0.013 0.000 0.931 166 K CB 0.546 33.052 32.500 0.011 0.000 0.943 166 K HN 0.660 nan 8.250 nan 0.000 0.501 167 S N 0.544 116.186 115.700 -0.097 0.000 2.430 167 S HA 0.153 4.623 4.470 -0.000 0.000 0.246 167 S C 0.517 175.195 174.600 0.131 0.000 1.155 167 S CA -0.397 57.746 58.200 -0.096 0.000 1.054 167 S CB 0.245 63.223 63.200 -0.370 0.000 1.154 167 S HN 0.803 nan 8.310 nan 0.000 0.482 168 N N -0.397 118.377 118.700 0.123 0.000 2.194 168 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 168 N C 0.107 175.688 175.510 0.118 0.000 1.247 168 N CA -0.212 52.983 53.050 0.240 0.000 0.884 168 N CB -0.323 38.325 38.487 0.268 0.000 1.146 168 N HN 0.379 nan 8.380 nan 0.000 0.516 169 N N 1.480 120.179 118.700 -0.003 0.000 2.494 169 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 169 N C -0.161 175.320 175.510 -0.048 0.000 1.076 169 N CA 0.410 53.450 53.050 -0.016 0.000 0.908 169 N CB -0.011 38.447 38.487 -0.049 0.000 0.967 169 N HN 0.517 nan 8.380 nan 0.000 0.449 170 N N -1.129 117.493 118.700 -0.130 0.000 2.491 170 N HA 0.228 4.968 4.740 -0.000 0.000 0.279 170 N C -0.428 174.914 175.510 -0.279 0.000 1.236 170 N CA -0.890 52.027 53.050 -0.221 0.000 0.982 170 N CB 0.570 38.872 38.487 -0.309 0.000 1.194 170 N HN -0.160 nan 8.380 nan 0.000 0.582 171 V N -1.195 118.552 119.914 -0.278 0.000 2.644 171 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 171 V C -0.691 175.198 176.094 -0.342 0.000 1.053 171 V CA -0.616 61.568 62.300 -0.194 0.000 0.987 171 V CB 0.285 32.069 31.823 -0.065 0.000 1.006 171 V HN 0.667 nan 8.190 nan 0.000 0.472 172 F N 4.725 124.665 119.950 -0.016 0.000 2.750 172 F HA 0.338 4.865 4.527 -0.000 0.000 0.297 172 F C 1.410 177.205 175.800 -0.009 0.000 1.138 172 F CA 0.803 58.797 58.000 -0.010 0.000 1.346 172 F CB -0.196 38.802 39.000 -0.004 0.000 0.965 172 F HN 1.161 nan 8.300 nan 0.000 0.514 173 T N 0.417 115.028 114.554 0.094 0.000 14.090 173 T HA -0.237 4.113 4.350 -0.000 0.000 0.418 173 T C -0.081 174.660 174.700 0.068 0.000 1.441 173 T CA 0.541 62.675 62.100 0.057 0.000 2.331 173 T CB -1.031 67.852 68.868 0.026 0.000 2.757 173 T HN 1.221 nan 8.240 nan 0.000 0.287 174 A N -0.510 122.344 122.820 0.056 0.000 2.530 174 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 174 A C 0.767 178.373 177.584 0.037 0.000 1.059 174 A CA 0.897 52.960 52.037 0.044 0.000 0.782 174 A CB 1.159 20.177 19.000 0.029 0.000 1.301 174 A HN 1.562 nan 8.150 nan 0.000 0.394 175 S N 0.296 116.018 115.700 0.037 0.000 2.489 175 S HA 0.426 4.896 4.470 -0.000 0.000 0.228 175 S C 0.786 175.399 174.600 0.022 0.000 0.995 175 S CA 1.456 59.675 58.200 0.031 0.000 0.934 175 S CB -0.214 63.004 63.200 0.030 0.000 0.771 175 S HN 2.026 nan 8.310 nan 0.000 0.522 176 A N -0.207 122.625 122.820 0.019 0.000 2.572 176 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 176 A C -0.604 176.987 177.584 0.012 0.000 1.072 176 A CA -0.665 51.381 52.037 0.014 0.000 0.691 176 A CB 1.100 20.108 19.000 0.013 0.000 1.291 176 A HN 0.159 nan 8.150 nan 0.000 0.404 177 T N 1.544 116.104 114.554 0.010 0.000 2.729 177 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 177 T C 0.694 175.398 174.700 0.007 0.000 0.928 177 T CA 0.881 62.986 62.100 0.008 0.000 1.045 177 T CB 0.438 69.310 68.868 0.006 0.000 0.902 177 T HN 2.200 nan 8.240 nan 0.000 0.500 178 G N 3.248 112.053 108.800 0.007 0.000 2.265 178 G HA2 0.031 3.991 3.960 -0.000 0.000 0.246 178 G HA3 0.031 3.991 3.960 -0.000 0.000 0.246 178 G C -0.602 174.302 174.900 0.007 0.000 1.299 178 G CA -0.850 44.254 45.100 0.007 0.000 1.117 178 G HN 0.735 nan 8.290 nan 0.000 0.485 179 T N 1.184 115.741 114.554 0.007 0.000 2.806 179 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 179 T C 0.435 175.140 174.700 0.007 0.000 0.966 179 T CA -0.084 62.020 62.100 0.006 0.000 1.060 179 T CB 1.665 70.536 68.868 0.006 0.000 0.927 179 T HN 0.805 nan 8.240 nan 0.000 0.485 180 I N 2.746 123.321 120.570 0.008 0.000 2.498 180 I HA 0.373 4.543 4.170 -0.000 0.000 0.301 180 I C 1.001 177.123 176.117 0.009 0.000 0.984 180 I CA -0.496 60.809 61.300 0.009 0.000 1.204 180 I CB 2.125 40.131 38.000 0.009 0.000 1.362 180 I HN 0.888 nan 8.210 nan 0.000 0.471 181 T N 3.088 117.648 114.554 0.009 0.000 3.114 181 T HA 0.267 4.617 4.350 -0.000 0.000 0.240 181 T C 0.510 175.217 174.700 0.011 0.000 0.983 181 T CA -0.042 62.063 62.100 0.009 0.000 1.151 181 T CB 0.147 69.020 68.868 0.008 0.000 0.974 181 T HN 0.493 nan 8.240 nan 0.000 0.442 182 K N 0.660 121.068 120.400 0.013 0.000 2.426 182 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 182 K C -1.456 175.158 176.600 0.022 0.000 0.936 182 K CA -0.684 55.613 56.287 0.016 0.000 0.801 182 K CB 1.675 34.183 32.500 0.013 0.000 1.139 182 K HN 0.259 nan 8.250 nan 0.000 0.424 183 I N 4.620 125.208 120.570 0.030 0.000 2.268 183 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 183 I C 0.648 176.799 176.117 0.056 0.000 1.125 183 I CA -0.354 60.974 61.300 0.048 0.000 1.236 183 I CB 0.745 38.776 38.000 0.052 0.000 1.469 183 I HN 0.729 nan 8.210 nan 0.000 0.512 184 A N 6.044 128.890 122.820 0.045 0.000 2.662 184 A HA 0.410 4.730 4.320 -0.000 0.000 0.234 184 A C 0.677 178.274 177.584 0.021 0.000 1.851 184 A CA 0.180 52.233 52.037 0.026 0.000 0.877 184 A CB 0.252 19.258 19.000 0.011 0.000 1.697 184 A HN 0.792 nan 8.150 nan 0.000 0.700 185 K N -1.428 118.958 120.400 -0.023 0.000 2.643 185 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 185 K C -0.801 175.731 176.600 -0.115 0.000 1.626 185 K CA -0.221 56.010 56.287 -0.094 0.000 0.702 185 K CB -0.690 31.706 32.500 -0.173 0.000 1.341 185 K HN 0.383 nan 8.250 nan 0.000 0.411 186 E N 2.501 122.655 120.200 -0.077 0.000 2.724 186 E HA -0.176 4.174 4.350 -0.000 0.000 0.275 186 E C -0.380 176.168 176.600 -0.088 0.000 1.378 186 E CA 2.104 58.464 56.400 -0.067 0.000 1.285 186 E CB 0.214 29.886 29.700 -0.047 0.000 1.033 186 E HN 0.675 nan 8.360 nan 0.000 0.486 187 E N -0.966 119.197 120.200 -0.061 0.000 2.430 187 E HA 0.098 4.448 4.350 -0.000 0.000 0.291 187 E C -1.812 174.769 176.600 -0.032 0.000 1.100 187 E CA -0.259 56.106 56.400 -0.058 0.000 0.610 187 E CB -0.988 28.664 29.700 -0.080 0.000 1.222 187 E HN 0.230 nan 8.360 nan 0.000 0.407 188 D N 2.925 123.320 120.400 -0.010 0.000 2.363 188 D HA 0.064 4.704 4.640 -0.000 0.000 0.263 188 D C 0.274 176.595 176.300 0.035 0.000 1.258 188 D CA -0.148 53.861 54.000 0.015 0.000 0.907 188 D CB 1.044 41.861 40.800 0.029 0.000 1.107 188 D HN 0.386 nan 8.370 nan 0.000 0.495 189 E N 1.149 121.357 120.200 0.013 0.000 2.475 189 E HA -0.224 4.126 4.350 -0.000 0.000 0.207 189 E C -0.109 176.409 176.600 -0.137 0.000 1.155 189 E CA 1.168 57.539 56.400 -0.050 0.000 0.938 189 E CB -0.133 29.530 29.700 -0.062 0.000 0.899 189 E HN 0.634 nan 8.360 nan 0.000 0.623 190 Y N -1.895 118.399 120.300 -0.010 0.000 3.127 190 Y HA 0.306 4.856 4.550 -0.000 0.000 0.196 190 Y C 1.672 177.570 175.900 -0.003 0.000 0.920 190 Y CA 0.194 58.291 58.100 -0.005 0.000 1.664 190 Y CB -0.171 38.287 38.460 -0.003 0.000 1.399 190 Y HN -0.048 nan 8.280 nan 0.000 0.435 191 G N 2.304 111.208 108.800 0.174 0.000 2.404 191 G HA2 0.041 4.001 3.960 -0.000 0.000 0.289 191 G HA3 0.041 4.001 3.960 -0.000 0.000 0.289 191 G C -0.064 174.862 174.900 0.043 0.000 1.074 191 G CA -0.283 44.871 45.100 0.090 0.000 1.210 191 G HN 0.184 nan 8.290 nan 0.000 0.434 192 N N 0.725 119.443 118.700 0.029 0.000 2.349 192 N HA -0.143 4.597 4.740 -0.000 0.000 0.223 192 N C 1.751 177.240 175.510 -0.036 0.000 1.209 192 N CA 0.295 53.341 53.050 -0.006 0.000 0.795 192 N CB -0.435 38.051 38.487 -0.001 0.000 0.837 192 N HN 0.281 nan 8.380 nan 0.000 0.350 193 V N 0.005 119.877 119.914 -0.071 0.000 3.976 193 V HA -0.015 4.105 4.120 -0.000 0.000 0.288 193 V C 1.205 177.225 176.094 -0.124 0.000 1.047 193 V CA 0.598 62.803 62.300 -0.158 0.000 1.072 193 V CB 0.021 31.659 31.823 -0.307 0.000 1.191 193 V HN 0.619 nan 8.190 nan 0.000 0.464 194 K N -1.604 118.683 120.400 -0.188 0.000 2.668 194 K HA 0.154 4.474 4.320 -0.000 0.000 0.142 194 K C -1.142 175.454 176.600 -0.005 0.000 1.271 194 K CA -0.336 55.910 56.287 -0.069 0.000 1.123 194 K CB 0.188 32.654 32.500 -0.055 0.000 1.100 194 K HN 0.594 nan 8.250 nan 0.000 0.438 195 Y N 2.275 122.547 120.300 -0.047 0.000 2.714 195 Y HA -0.306 4.244 4.550 0.000 0.000 0.403 195 Y C 0.982 176.849 175.900 -0.054 0.000 1.080 195 Y CA 0.951 59.026 58.100 -0.042 0.000 1.550 195 Y CB -0.474 37.962 38.460 -0.039 0.000 1.030 195 Y HN 0.115 nan 8.280 nan 0.000 0.503 196 Q N 1.412 121.257 119.800 0.075 0.000 2.222 196 Q HA 0.806 5.146 4.340 -0.000 0.000 0.211 196 Q C -0.677 175.349 176.000 0.042 0.000 1.013 196 Q CA -0.907 54.917 55.803 0.036 0.000 0.993 196 Q CB 1.867 30.612 28.738 0.011 0.000 1.151 196 Q HN 0.477 nan 8.270 nan 0.000 0.544 197 V N -0.012 119.915 119.914 0.022 0.000 3.098 197 V HA 0.334 4.454 4.120 -0.000 0.000 0.294 197 V C -1.123 174.979 176.094 0.015 0.000 1.351 197 V CA -0.855 61.458 62.300 0.021 0.000 0.999 197 V CB 2.220 34.055 31.823 0.020 0.000 1.104 197 V HN 0.945 nan 8.190 nan 0.000 0.438 198 S N 2.737 118.446 115.700 0.014 0.000 2.638 198 S HA 0.941 5.411 4.470 -0.000 0.000 0.302 198 S C -0.748 173.859 174.600 0.012 0.000 1.096 198 S CA -0.841 57.366 58.200 0.012 0.000 0.953 198 S CB 2.382 65.588 63.200 0.010 0.000 1.107 198 S HN 0.606 nan 8.310 nan 0.000 0.503 199 I N 0.049 120.626 120.570 0.011 0.000 3.294 199 I HA 0.630 4.800 4.170 -0.000 0.000 0.311 199 I C -0.039 176.083 176.117 0.008 0.000 1.111 199 I CA -1.032 60.274 61.300 0.010 0.000 0.976 199 I CB 1.989 39.995 38.000 0.011 0.000 1.260 199 I HN 0.738 nan 8.210 nan 0.000 0.474 200 Q N -0.415 119.389 119.800 0.007 0.000 2.197 200 Q HA 0.101 4.441 4.340 -0.000 0.000 0.401 200 Q C 0.657 176.660 176.000 0.006 0.000 0.500 200 Q CA -0.009 55.798 55.803 0.006 0.000 1.078 200 Q CB 0.138 28.880 28.738 0.006 0.000 0.851 200 Q HN 0.730 nan 8.270 nan 0.000 0.415 201 T N 1.336 115.893 114.554 0.005 0.000 4.269 201 T HA -0.365 3.985 4.350 -0.000 0.000 0.226 201 T C 0.966 175.669 174.700 0.004 0.000 1.153 201 T CA 2.452 64.554 62.100 0.004 0.000 1.296 201 T CB -1.131 67.740 68.868 0.004 0.000 1.167 201 T HN 0.480 nan 8.240 nan 0.000 0.643 202 D N 0.870 121.272 120.400 0.004 0.000 2.117 202 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 202 D C 1.643 177.945 176.300 0.004 0.000 0.987 202 D CA 1.369 55.371 54.000 0.004 0.000 0.829 202 D CB -0.175 40.627 40.800 0.004 0.000 0.961 202 D HN 0.444 nan 8.370 nan 0.000 0.460 203 S N -0.756 114.946 115.700 0.004 0.000 2.537 203 S HA 0.430 4.900 4.470 -0.000 0.000 0.246 203 S C 1.190 175.792 174.600 0.003 0.000 1.036 203 S CA 0.150 58.352 58.200 0.004 0.000 1.041 203 S CB 1.135 64.338 63.200 0.004 0.000 0.799 203 S HN 0.466 nan 8.310 nan 0.000 0.456 204 G N 2.062 110.864 108.800 0.003 0.000 5.219 204 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 204 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 204 G C -0.067 174.835 174.900 0.004 0.000 1.495 204 G CA -0.117 44.985 45.100 0.003 0.000 0.988 204 G HN 0.484 nan 8.290 nan 0.000 0.707 205 K N -0.494 119.908 120.400 0.004 0.000 7.219 205 K HA -0.060 4.260 4.320 -0.000 0.000 0.683 205 K C 0.422 177.025 176.600 0.005 0.000 2.548 205 K CA 1.246 57.536 56.287 0.005 0.000 1.868 205 K CB -0.527 31.976 32.500 0.005 0.000 1.932 205 K HN 0.748 nan 8.250 nan 0.000 0.297 206 T N 0.967 115.525 114.554 0.005 0.000 3.186 206 T HA 0.109 4.459 4.350 -0.000 0.000 0.292 206 T C -0.236 174.468 174.700 0.006 0.000 0.915 206 T CA 0.246 62.349 62.100 0.005 0.000 0.902 206 T CB 0.474 69.345 68.868 0.004 0.000 1.192 206 T HN 0.490 nan 8.240 nan 0.000 0.563 207 V N 1.261 121.179 119.914 0.007 0.000 2.834 207 V HA 0.770 4.890 4.120 -0.000 0.000 0.301 207 V C 0.059 176.159 176.094 0.009 0.000 1.066 207 V CA -0.582 61.723 62.300 0.008 0.000 1.052 207 V CB 1.114 32.942 31.823 0.009 0.000 1.021 207 V HN 0.013 nan 8.190 nan 0.000 0.480 208 V N 2.535 122.455 119.914 0.009 0.000 2.834 208 V HA 0.599 4.719 4.120 -0.000 0.000 0.313 208 V C -0.547 175.553 176.094 0.011 0.000 1.060 208 V CA -0.455 61.850 62.300 0.009 0.000 0.989 208 V CB 1.636 33.462 31.823 0.006 0.000 1.041 208 V HN 1.006 nan 8.190 nan 0.000 0.459 209 D N 1.290 121.696 120.400 0.009 0.000 2.364 209 D HA 0.250 4.890 4.640 -0.000 0.000 0.251 209 D C -0.105 176.187 176.300 -0.013 0.000 1.282 209 D CA -0.194 53.809 54.000 0.006 0.000 0.927 209 D CB 1.481 42.291 40.800 0.017 0.000 1.267 209 D HN 0.798 nan 8.370 nan 0.000 0.531 210 T N -0.356 114.183 114.554 -0.026 0.000 2.834 210 T HA 0.440 4.790 4.350 -0.000 0.000 0.298 210 T C 0.567 175.183 174.700 -0.140 0.000 0.966 210 T CA -0.584 61.484 62.100 -0.053 0.000 1.141 210 T CB 0.587 69.428 68.868 -0.044 0.000 0.905 210 T HN 0.340 nan 8.240 nan 0.000 0.535 211 I N 1.626 122.101 120.570 -0.160 0.000 2.521 211 I HA 0.493 4.663 4.170 -0.000 0.000 0.277 211 I C -2.940 173.009 176.117 -0.280 0.000 1.054 211 I CA -2.536 58.536 61.300 -0.380 0.000 1.117 211 I CB 1.303 39.105 38.000 -0.330 0.000 1.217 211 I HN 0.366 nan 8.210 nan 0.000 0.469 212 P HA -0.063 nan 4.420 nan 0.000 0.273 212 P C -0.502 176.824 177.300 0.044 0.000 1.193 212 P CA 0.295 63.327 63.100 -0.113 0.000 0.777 212 P CB 0.356 31.996 31.700 -0.100 0.000 0.803 213 A N 1.336 124.223 122.820 0.113 0.000 2.274 213 A HA 0.629 4.949 4.320 -0.000 0.000 0.309 213 A C 0.967 178.647 177.584 0.159 0.000 1.226 213 A CA 0.619 52.782 52.037 0.211 0.000 0.853 213 A CB 0.261 19.348 19.000 0.144 0.000 1.146 213 A HN 0.701 nan 8.150 nan 0.000 0.518 214 G N 2.644 111.543 108.800 0.164 0.000 4.314 214 G HA2 0.163 4.123 3.960 -0.000 0.000 0.131 214 G HA3 0.163 4.123 3.960 -0.000 0.000 0.131 214 G C -2.353 172.606 174.900 0.099 0.000 1.870 214 G CA 0.243 45.419 45.100 0.128 0.000 0.933 214 G HN 0.668 nan 8.290 nan 0.000 0.294 215 P HA 0.294 nan 4.420 nan 0.000 0.271 215 P C -0.295 177.000 177.300 -0.009 0.000 1.233 215 P CA 0.394 63.527 63.100 0.055 0.000 0.795 215 P CB 0.839 32.591 31.700 0.086 0.000 0.936 216 E N -0.664 119.519 120.200 -0.027 0.000 2.351 216 E HA 0.342 4.692 4.350 -0.000 0.000 0.255 216 E C -0.235 176.285 176.600 -0.135 0.000 1.188 216 E CA -0.433 55.924 56.400 -0.071 0.000 0.940 216 E CB 0.192 29.871 29.700 -0.035 0.000 1.094 216 E HN 0.222 nan 8.360 nan 0.000 0.474 217 L N 1.316 122.430 121.223 -0.181 0.000 2.416 217 L HA 0.279 4.619 4.340 -0.000 0.000 0.262 217 L C 0.725 177.550 176.870 -0.075 0.000 1.093 217 L CA 0.140 54.889 54.840 -0.151 0.000 0.801 217 L CB 1.033 42.978 42.059 -0.189 0.000 1.191 217 L HN 0.642 nan 8.230 nan 0.000 0.459 218 I N -0.230 120.311 120.570 -0.049 0.000 4.327 218 I HA 0.240 4.410 4.170 -0.000 0.000 0.331 218 I C -0.258 175.845 176.117 -0.023 0.000 1.348 218 I CA -0.008 61.275 61.300 -0.029 0.000 1.152 218 I CB 0.725 38.715 38.000 -0.017 0.000 1.151 218 I HN 0.148 nan 8.210 nan 0.000 0.410 219 V N 1.581 121.478 119.914 -0.029 0.000 2.775 219 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 219 V C 0.791 176.875 176.094 -0.017 0.000 1.062 219 V CA 0.121 62.410 62.300 -0.018 0.000 1.063 219 V CB 0.486 32.300 31.823 -0.016 0.000 0.994 219 V HN 0.460 nan 8.190 nan 0.000 0.483 220 S N 1.519 117.214 115.700 -0.007 0.000 3.012 220 S HA 0.625 5.095 4.470 -0.000 0.000 0.254 220 S C -0.400 174.202 174.600 0.003 0.000 1.030 220 S CA -0.613 57.586 58.200 -0.001 0.000 1.053 220 S CB 0.736 63.936 63.200 0.000 0.000 1.286 220 S HN 0.749 nan 8.310 nan 0.000 0.633 221 E N -0.004 120.200 120.200 0.006 0.000 2.191 221 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 221 E C 0.602 177.206 176.600 0.007 0.000 0.972 221 E CA 0.260 56.664 56.400 0.008 0.000 0.804 221 E CB 0.767 30.473 29.700 0.010 0.000 1.110 221 E HN 1.022 nan 8.360 nan 0.000 0.394 222 G N 3.273 112.078 108.800 0.007 0.000 2.176 222 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 222 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 222 G C 0.355 175.259 174.900 0.006 0.000 0.986 222 G CA 0.246 45.350 45.100 0.007 0.000 0.643 222 G HN 0.547 nan 8.290 nan 0.000 0.522 223 Q N 0.280 120.083 119.800 0.006 0.000 2.394 223 Q HA 0.511 4.851 4.340 -0.000 0.000 0.303 223 Q C 1.010 177.013 176.000 0.005 0.000 1.117 223 Q CA 1.147 56.953 55.803 0.005 0.000 0.966 223 Q CB 0.608 29.348 28.738 0.004 0.000 1.275 223 Q HN 1.059 nan 8.270 nan 0.000 0.429 224 A N 3.395 126.218 122.820 0.005 0.000 3.258 224 A HA 0.386 4.706 4.320 -0.000 0.000 0.275 224 A C -0.674 176.913 177.584 0.005 0.000 1.452 224 A CA -0.557 51.483 52.037 0.005 0.000 1.120 224 A CB -0.435 18.567 19.000 0.004 0.000 1.107 224 A HN 0.389 nan 8.150 nan 0.000 0.651 225 V N 0.472 120.390 119.914 0.006 0.000 2.546 225 V HA 0.224 4.343 4.120 -0.000 0.000 0.284 225 V C 0.715 176.814 176.094 0.007 0.000 1.050 225 V CA -0.834 61.470 62.300 0.006 0.000 0.981 225 V CB 1.049 32.876 31.823 0.007 0.000 0.990 225 V HN 0.627 nan 8.190 nan 0.000 0.474 226 K N 2.380 122.784 120.400 0.007 0.000 2.149 226 K HA 0.566 4.886 4.320 -0.000 0.000 0.245 226 K C 0.415 177.020 176.600 0.008 0.000 1.024 226 K CA -0.202 56.089 56.287 0.007 0.000 0.899 226 K CB 0.931 33.434 32.500 0.005 0.000 1.038 226 K HN 0.909 nan 8.250 nan 0.000 0.496 227 A N 0.606 123.432 122.820 0.009 0.000 2.511 227 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 227 A C 0.748 178.338 177.584 0.011 0.000 1.069 227 A CA 0.664 52.708 52.037 0.011 0.000 0.763 227 A CB -0.500 18.506 19.000 0.010 0.000 1.001 227 A HN 0.929 nan 8.150 nan 0.000 0.498 228 G N 0.979 109.788 108.800 0.016 0.000 2.323 228 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.292 228 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.292 228 G C -0.121 174.785 174.900 0.011 0.000 1.040 228 G CA 0.756 45.865 45.100 0.015 0.000 0.942 228 G HN 1.415 nan 8.290 nan 0.000 0.506 229 E N -0.265 119.943 120.200 0.014 0.000 2.166 229 E HA 0.691 5.041 4.350 -0.000 0.000 0.275 229 E C 0.926 177.533 176.600 0.012 0.000 0.941 229 E CA -0.093 56.313 56.400 0.010 0.000 0.784 229 E CB 0.972 30.677 29.700 0.009 0.000 1.115 229 E HN 1.197 nan 8.360 nan 0.000 0.399 230 A N 4.525 127.349 122.820 0.007 0.000 2.004 230 A HA -0.096 4.224 4.320 -0.000 0.000 0.205 230 A C 0.741 178.333 177.584 0.014 0.000 1.674 230 A CA 1.012 53.053 52.037 0.006 0.000 1.915 230 A CB -1.775 17.225 19.000 -0.000 0.000 0.634 230 A HN 0.627 nan 8.150 nan 0.000 0.710 231 L N -3.212 118.027 121.223 0.027 0.000 2.821 231 L HA 0.491 4.831 4.340 -0.000 0.000 0.239 231 L C 0.417 177.302 176.870 0.024 0.000 1.391 231 L CA 0.968 55.822 54.840 0.024 0.000 1.231 231 L CB -0.795 41.279 42.059 0.025 0.000 1.598 231 L HN 0.134 nan 8.230 nan 0.000 0.428 232 T N -2.387 112.177 114.554 0.018 0.000 3.356 232 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 232 T C 0.136 174.845 174.700 0.015 0.000 0.851 232 T CA 0.126 62.243 62.100 0.030 0.000 0.801 232 T CB -0.497 68.439 68.868 0.114 0.000 1.240 232 T HN 0.790 nan 8.240 nan 0.000 0.747 233 N N 1.532 120.237 118.700 0.007 0.000 6.320 233 N HA -0.214 4.526 4.740 -0.000 0.000 0.402 233 N C -1.370 174.144 175.510 0.006 0.000 1.032 233 N CA 0.620 53.672 53.050 0.003 0.000 2.000 233 N CB -0.713 37.773 38.487 -0.003 0.000 0.715 233 N HN 0.435 nan 8.380 nan 0.000 0.530 234 N N 1.721 120.422 118.700 0.003 0.000 2.558 234 N HA 0.297 5.037 4.740 -0.000 0.000 0.242 234 N C -2.010 173.505 175.510 0.008 0.000 0.979 234 N CA -1.746 51.303 53.050 -0.002 0.000 0.931 234 N CB 1.249 39.730 38.487 -0.009 0.000 1.122 234 N HN 0.366 nan 8.380 nan 0.000 0.508 235 P HA -0.081 nan 4.420 nan 0.000 0.216 235 P C 0.164 177.482 177.300 0.030 0.000 1.153 235 P CA 0.751 63.869 63.100 0.031 0.000 0.848 235 P CB 0.073 31.801 31.700 0.046 0.000 0.787 236 N N 0.391 119.102 118.700 0.018 0.000 2.412 236 N HA -0.003 4.737 4.740 -0.000 0.000 0.258 236 N C 0.351 175.889 175.510 0.047 0.000 1.236 236 N CA 0.347 53.414 53.050 0.028 0.000 0.882 236 N CB 0.533 39.028 38.487 0.013 0.000 1.066 236 N HN -0.135 nan 8.380 nan 0.000 0.465 237 V N 2.773 122.729 119.914 0.071 0.000 3.166 237 V HA 0.533 4.653 4.120 -0.000 0.000 0.332 237 V C 0.753 176.924 176.094 0.128 0.000 1.434 237 V CA 0.621 62.973 62.300 0.087 0.000 1.121 237 V CB 0.096 31.968 31.823 0.081 0.000 1.062 237 V HN 0.605 nan 8.190 nan 0.000 0.489 238 G N 0.355 109.227 108.800 0.120 0.000 3.374 238 G HA2 0.667 4.627 3.960 -0.000 0.000 0.200 238 G HA3 0.667 4.627 3.960 -0.000 0.000 0.200 238 G C 0.728 175.703 174.900 0.125 0.000 1.801 238 G CA -0.007 45.175 45.100 0.136 0.000 0.842 238 G HN 1.722 nan 8.290 nan 0.000 0.688 239 G N -1.575 107.320 108.800 0.159 0.000 2.756 239 G HA2 0.221 4.181 3.960 -0.000 0.000 0.678 239 G HA3 0.221 4.181 3.960 -0.000 0.000 0.678 239 G C -0.891 174.135 174.900 0.210 0.000 1.349 239 G CA -0.087 45.128 45.100 0.192 0.000 0.847 239 G HN 1.148 nan 8.290 nan 0.000 0.548 240 F N 1.451 121.414 119.950 0.023 0.000 2.443 240 F HA 0.746 5.273 4.527 -0.000 0.000 0.335 240 F C 0.768 176.561 175.800 -0.012 0.000 1.104 240 F CA -0.124 57.866 58.000 -0.015 0.000 1.013 240 F CB 1.674 40.676 39.000 0.003 0.000 1.136 240 F HN 0.983 nan 8.300 nan 0.000 0.470 241 G N 4.090 112.501 108.800 -0.647 0.000 2.537 241 G HA2 0.563 4.523 3.960 -0.000 0.000 0.308 241 G HA3 0.563 4.523 3.960 -0.000 0.000 0.308 241 G C -1.739 172.647 174.900 -0.857 0.000 1.237 241 G CA -0.670 44.054 45.100 -0.626 0.000 0.968 241 G HN 0.561 nan 8.290 nan 0.000 0.481 242 Q N -0.120 119.402 119.800 -0.463 0.000 2.394 242 Q HA 0.475 4.815 4.340 -0.000 0.000 0.273 242 Q C -1.707 174.189 176.000 -0.174 0.000 1.089 242 Q CA -0.766 54.840 55.803 -0.328 0.000 0.812 242 Q CB 3.054 31.653 28.738 -0.232 0.000 1.353 242 Q HN 0.488 nan 8.270 nan 0.000 0.438 243 D N 0.453 120.783 120.400 -0.116 0.000 2.645 243 D HA 0.435 5.075 4.640 -0.000 0.000 0.228 243 D C -1.714 174.579 176.300 -0.012 0.000 1.148 243 D CA -0.295 53.667 54.000 -0.064 0.000 0.860 243 D CB 1.936 42.699 40.800 -0.061 0.000 1.548 243 D HN 0.344 nan 8.370 nan 0.000 0.460 244 D N -0.210 120.193 120.400 0.005 0.000 2.575 244 D HA 0.665 5.305 4.640 -0.000 0.000 0.236 244 D C -0.622 175.685 176.300 0.013 0.000 1.075 244 D CA -0.524 53.519 54.000 0.072 0.000 0.860 244 D CB 2.360 43.222 40.800 0.103 0.000 1.475 244 D HN 0.167 nan 8.370 nan 0.000 0.474 245 T N -0.290 114.258 114.554 -0.010 0.000 2.731 245 T HA 0.619 4.969 4.350 -0.000 0.000 0.300 245 T C -1.701 172.960 174.700 -0.065 0.000 1.283 245 T CA -0.683 61.392 62.100 -0.041 0.000 1.005 245 T CB 1.411 70.250 68.868 -0.049 0.000 1.420 245 T HN 0.219 nan 8.240 nan 0.000 0.503 246 E N 0.684 120.845 120.200 -0.065 0.000 2.248 246 E HA 0.761 5.111 4.350 -0.000 0.000 0.267 246 E C -1.049 175.504 176.600 -0.079 0.000 0.877 246 E CA -0.569 55.795 56.400 -0.060 0.000 0.759 246 E CB 2.364 32.041 29.700 -0.038 0.000 1.182 246 E HN 0.671 nan 8.360 nan 0.000 0.418 247 I N 1.675 122.194 120.570 -0.085 0.000 3.074 247 I HA 0.556 4.726 4.170 -0.000 0.000 0.310 247 I C -1.467 174.643 176.117 -0.012 0.000 1.153 247 I CA -1.139 60.093 61.300 -0.113 0.000 0.993 247 I CB 1.920 39.770 38.000 -0.249 0.000 1.237 247 I HN 0.302 nan 8.210 nan 0.000 0.443 248 V N 6.556 126.477 119.914 0.011 0.000 2.419 248 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 248 V C -0.086 176.118 176.094 0.183 0.000 1.017 248 V CA -0.602 61.769 62.300 0.118 0.000 0.844 248 V CB 1.676 33.540 31.823 0.067 0.000 1.011 248 V HN 0.469 nan 8.190 nan 0.000 0.429 249 L N 4.907 126.327 121.223 0.330 0.000 2.617 249 L HA 0.205 4.545 4.340 -0.000 0.000 0.282 249 L C 0.450 177.604 176.870 0.474 0.000 1.174 249 L CA 0.415 55.479 54.840 0.373 0.000 1.016 249 L CB 0.632 42.917 42.059 0.376 0.000 1.337 249 L HN 0.786 nan 8.230 nan 0.000 0.460 250 Q N 2.988 122.985 119.800 0.328 0.000 2.337 250 Q HA 0.098 4.438 4.340 -0.000 0.000 0.255 250 Q C -0.389 175.642 176.000 0.052 0.000 0.997 250 Q CA -0.301 55.619 55.803 0.195 0.000 0.925 250 Q CB 0.936 29.720 28.738 0.076 0.000 1.212 250 Q HN 0.564 nan 8.270 nan 0.000 0.436 251 D N 4.608 124.581 120.400 -0.711 0.000 2.389 251 D HA 0.120 4.760 4.640 -0.000 0.000 0.247 251 D C -1.883 174.192 176.300 -0.375 0.000 1.128 251 D CA -1.617 51.758 54.000 -1.043 0.000 0.884 251 D CB 1.293 40.813 40.800 -2.134 0.000 1.194 251 D HN 0.368 nan 8.370 nan 0.000 0.441 252 P HA -0.010 nan 4.420 nan 0.000 0.224 252 P C 0.763 178.023 177.300 -0.065 0.000 1.157 252 P CA 0.483 63.537 63.100 -0.076 0.000 0.799 252 P CB 0.186 31.867 31.700 -0.032 0.000 0.809 253 N N -0.058 118.605 118.700 -0.062 0.000 2.223 253 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 253 N C 1.746 177.339 175.510 0.137 0.000 1.016 253 N CA 0.953 54.028 53.050 0.041 0.000 0.863 253 N CB -0.293 38.270 38.487 0.127 0.000 0.983 253 N HN 0.157 nan 8.380 nan 0.000 0.429 254 R N 0.889 121.393 120.500 0.007 0.000 2.096 254 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 254 R C 2.372 178.720 176.300 0.080 0.000 1.134 254 R CA 1.489 57.614 56.100 0.042 0.000 0.917 254 R CB -0.813 29.440 30.300 -0.078 0.000 0.832 254 R HN -0.029 nan 8.270 nan 0.000 0.430 255 V N 1.974 121.896 119.914 0.014 0.000 2.236 255 V HA -0.430 3.690 4.120 -0.000 0.000 0.255 255 V C 2.402 178.513 176.094 0.027 0.000 1.068 255 V CA 2.538 64.851 62.300 0.021 0.000 1.044 255 V CB -0.941 30.877 31.823 -0.007 0.000 0.653 255 V HN 0.502 nan 8.190 nan 0.000 0.448 256 K N -0.722 119.660 120.400 -0.031 0.000 2.000 256 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 256 K C 1.995 178.511 176.600 -0.140 0.000 1.053 256 K CA 2.657 58.859 56.287 -0.142 0.000 0.946 256 K CB -0.640 31.716 32.500 -0.240 0.000 0.723 256 K HN 0.531 nan 8.250 nan 0.000 0.446 257 W N 0.885 122.182 121.300 -0.004 0.000 2.318 257 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 257 W C 2.730 179.285 176.519 0.059 0.000 1.221 257 W CA 1.141 58.495 57.345 0.016 0.000 1.266 257 W CB -0.328 29.124 29.460 -0.014 0.000 1.150 257 W HN 0.247 nan 8.180 nan 0.000 0.496 258 M N 0.709 120.518 119.600 0.348 0.000 2.110 258 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 258 M C 1.858 178.293 176.300 0.226 0.000 1.071 258 M CA 2.035 57.488 55.300 0.255 0.000 1.096 258 M CB -1.368 31.326 32.600 0.155 0.000 1.300 258 M HN 0.070 nan 8.290 nan 0.000 0.411 259 I N 0.582 121.227 120.570 0.126 0.000 2.113 259 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 259 I C 2.640 178.804 176.117 0.078 0.000 1.057 259 I CA 1.782 63.122 61.300 0.068 0.000 1.314 259 I CB -1.664 36.340 38.000 0.006 0.000 1.022 259 I HN 0.376 nan 8.210 nan 0.000 0.408 260 A N 1.305 124.181 122.820 0.094 0.000 1.870 260 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 260 A C 2.336 180.026 177.584 0.176 0.000 1.224 260 A CA 2.321 54.427 52.037 0.115 0.000 0.650 260 A CB -1.454 17.649 19.000 0.173 0.000 0.836 260 A HN 0.507 nan 8.150 nan 0.000 0.454 261 F N -0.124 119.898 119.950 0.121 0.000 2.202 261 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 261 F C 1.835 177.667 175.800 0.054 0.000 1.082 261 F CA 1.409 59.465 58.000 0.095 0.000 1.313 261 F CB -0.063 38.996 39.000 0.098 0.000 1.024 261 F HN 0.174 nan 8.300 nan 0.000 0.495 262 I N 0.625 121.184 120.570 -0.019 0.000 2.179 262 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 262 I C 2.665 178.699 176.117 -0.138 0.000 1.088 262 I CA 0.789 62.016 61.300 -0.121 0.000 1.357 262 I CB -1.639 36.353 38.000 -0.013 0.000 1.051 262 I HN 0.287 nan 8.210 nan 0.000 0.409 263 C N 0.004 119.263 119.300 -0.068 0.000 2.386 263 C HA -0.212 4.248 4.460 -0.000 0.000 0.279 263 C C 2.779 177.712 174.990 -0.096 0.000 1.208 263 C CA 0.332 59.311 59.018 -0.064 0.000 1.747 263 C CB -1.397 26.325 27.740 -0.029 0.000 2.046 263 C HN 0.490 nan 8.230 nan 0.000 0.453 264 L N 0.796 121.967 121.223 -0.086 0.000 2.123 264 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 264 L C 2.368 179.135 176.870 -0.170 0.000 1.081 264 L CA 2.092 56.878 54.840 -0.091 0.000 0.772 264 L CB -0.505 41.535 42.059 -0.032 0.000 0.890 264 L HN 0.345 nan 8.230 nan 0.000 0.437 265 V N -0.799 118.938 119.914 -0.295 0.000 2.300 265 V HA -0.279 3.841 4.120 -0.000 0.000 0.241 265 V C 2.588 178.589 176.094 -0.156 0.000 1.034 265 V CA 1.393 63.524 62.300 -0.282 0.000 1.021 265 V CB -0.467 31.112 31.823 -0.407 0.000 0.662 265 V HN 0.304 nan 8.190 nan 0.000 0.458 266 M N -0.180 119.340 119.600 -0.134 0.000 2.345 266 M HA -0.328 4.152 4.480 -0.000 0.000 0.253 266 M C 2.295 178.556 176.300 -0.065 0.000 1.068 266 M CA 2.159 57.410 55.300 -0.082 0.000 1.069 266 M CB -1.389 31.172 32.600 -0.065 0.000 1.292 266 M HN 0.264 nan 8.290 nan 0.000 0.430 267 L N -0.465 120.719 121.223 -0.065 0.000 2.127 267 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 267 L C 2.623 179.469 176.870 -0.041 0.000 1.089 267 L CA 1.873 56.686 54.840 -0.045 0.000 0.757 267 L CB -0.815 41.221 42.059 -0.037 0.000 0.899 267 L HN 0.396 nan 8.230 nan 0.000 0.434 268 A N -0.997 121.791 122.820 -0.053 0.000 1.850 268 A HA -0.197 4.123 4.320 -0.000 0.000 0.212 268 A C 2.000 179.564 177.584 -0.033 0.000 1.208 268 A CA 0.852 52.866 52.037 -0.037 0.000 0.609 268 A CB -0.446 18.532 19.000 -0.037 0.000 0.860 268 A HN 0.414 nan 8.150 nan 0.000 0.448 269 Q N -0.491 119.284 119.800 -0.043 0.000 2.124 269 Q HA -0.298 4.042 4.340 -0.000 0.000 0.215 269 Q C 2.061 178.045 176.000 -0.027 0.000 1.015 269 Q CA 2.138 57.920 55.803 -0.035 0.000 0.890 269 Q CB -0.531 28.181 28.738 -0.042 0.000 0.966 269 Q HN 0.684 nan 8.270 nan 0.000 0.412 270 L N -0.531 120.675 121.223 -0.028 0.000 1.933 270 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 270 L C 2.334 179.194 176.870 -0.016 0.000 1.078 270 L CA 1.486 56.313 54.840 -0.021 0.000 0.773 270 L CB -0.280 41.767 42.059 -0.021 0.000 0.890 270 L HN 0.355 nan 8.230 nan 0.000 0.434 271 M N -0.598 118.993 119.600 -0.016 0.000 2.513 271 M HA -0.353 4.127 4.480 -0.000 0.000 0.256 271 M C 2.001 178.295 176.300 -0.010 0.000 1.061 271 M CA 2.034 57.327 55.300 -0.012 0.000 1.065 271 M CB -1.201 31.393 32.600 -0.010 0.000 1.279 271 M HN 0.200 nan 8.290 nan 0.000 0.453 272 L N -0.907 120.309 121.223 -0.012 0.000 1.978 272 L HA -0.370 3.970 4.340 -0.000 0.000 0.235 272 L C 2.320 179.185 176.870 -0.009 0.000 1.094 272 L CA 1.833 56.668 54.840 -0.010 0.000 0.814 272 L CB -0.963 41.089 42.059 -0.011 0.000 0.911 272 L HN 0.369 nan 8.230 nan 0.000 0.442 273 I N -0.703 119.861 120.570 -0.010 0.000 2.065 273 I HA -0.402 3.767 4.170 -0.000 0.000 0.236 273 I C 2.608 178.721 176.117 -0.007 0.000 1.028 273 I CA 1.766 63.061 61.300 -0.009 0.000 1.299 273 I CB -0.812 37.182 38.000 -0.010 0.000 1.015 273 I HN 0.358 nan 8.210 nan 0.000 0.396 274 L N 0.236 121.454 121.223 -0.008 0.000 2.114 274 L HA -0.421 3.919 4.340 -0.000 0.000 0.245 274 L C 2.632 179.498 176.870 -0.006 0.000 1.114 274 L CA 2.598 57.434 54.840 -0.007 0.000 0.843 274 L CB -1.026 41.029 42.059 -0.007 0.000 0.945 274 L HN 0.295 nan 8.230 nan 0.000 0.446 275 K N 0.516 120.912 120.400 -0.005 0.000 2.067 275 K HA -0.324 3.996 4.320 -0.000 0.000 0.226 275 K C 1.928 178.526 176.600 -0.004 0.000 1.046 275 K CA 2.823 59.107 56.287 -0.004 0.000 0.967 275 K CB -0.588 31.909 32.500 -0.004 0.000 0.749 275 K HN 0.462 nan 8.250 nan 0.000 0.456 276 K N -0.103 120.294 120.400 -0.004 0.000 2.026 276 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 276 K C 2.018 178.616 176.600 -0.004 0.000 1.048 276 K CA 1.898 58.183 56.287 -0.004 0.000 0.929 276 K CB -0.250 32.248 32.500 -0.004 0.000 0.713 276 K HN 0.020 nan 8.250 nan 0.000 0.439 277 K N 1.153 121.550 120.400 -0.004 0.000 2.071 277 K HA -0.268 4.052 4.320 -0.000 0.000 0.217 277 K C 2.269 178.867 176.600 -0.003 0.000 1.054 277 K CA 2.302 58.587 56.287 -0.004 0.000 0.937 277 K CB -0.390 32.107 32.500 -0.004 0.000 0.719 277 K HN 0.439 nan 8.250 nan 0.000 0.454 278 Q N -0.045 119.753 119.800 -0.003 0.000 2.291 278 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 278 Q C 1.205 177.204 176.000 -0.002 0.000 0.976 278 Q CA 1.202 57.004 55.803 -0.003 0.000 0.875 278 Q CB 0.258 28.995 28.738 -0.002 0.000 0.927 278 Q HN 0.189 nan 8.270 nan 0.000 0.450 279 V N 0.118 120.031 119.914 -0.002 0.000 3.590 279 V HA -0.026 4.094 4.120 -0.000 0.000 0.265 279 V C 1.617 177.710 176.094 -0.002 0.000 1.239 279 V CA 0.659 62.958 62.300 -0.002 0.000 1.117 279 V CB 0.229 32.051 31.823 -0.002 0.000 0.818 279 V HN 0.292 nan 8.190 nan 0.000 0.451 280 E N 0.470 120.668 120.200 -0.002 0.000 2.274 280 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 280 E C 2.100 178.699 176.600 -0.002 0.000 0.996 280 E CA 1.000 57.399 56.400 -0.002 0.000 0.840 280 E CB 0.207 29.905 29.700 -0.003 0.000 0.772 280 E HN 0.618 nan 8.360 nan 0.000 0.491 281 K N 0.277 120.676 120.400 -0.002 0.000 2.019 281 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 281 K C 1.974 178.573 176.600 -0.002 0.000 1.032 281 K CA 1.357 57.642 56.287 -0.002 0.000 0.947 281 K CB -0.178 32.321 32.500 -0.002 0.000 0.757 281 K HN 0.008 nan 8.250 nan 0.000 0.444 282 V N 0.954 120.867 119.914 -0.001 0.000 2.592 282 V HA -0.322 3.798 4.120 -0.000 0.000 0.262 282 V C 2.392 178.485 176.094 -0.001 0.000 1.108 282 V CA 2.315 64.614 62.300 -0.001 0.000 1.121 282 V CB -1.215 30.607 31.823 -0.001 0.000 0.689 282 V HN 0.472 nan 8.190 nan 0.000 0.479 283 Q N 0.401 120.200 119.800 -0.001 0.000 2.119 283 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 283 Q C 2.155 178.155 176.000 -0.001 0.000 0.972 283 Q CA 1.630 57.432 55.803 -0.001 0.000 0.847 283 Q CB -0.308 28.429 28.738 -0.001 0.000 0.903 283 Q HN 0.737 nan 8.270 nan 0.000 0.433 284 A N -0.602 122.217 122.820 -0.001 0.000 2.251 284 A HA 0.343 4.663 4.320 -0.000 0.000 0.209 284 A C 1.532 179.116 177.584 -0.001 0.000 1.187 284 A CA 0.610 52.646 52.037 -0.001 0.000 0.823 284 A CB -0.011 18.988 19.000 -0.001 0.000 0.846 284 A HN 0.330 nan 8.150 nan 0.000 0.486 285 A N -0.595 122.224 122.820 -0.001 0.000 2.359 285 A HA 0.411 4.731 4.320 -0.000 0.000 0.240 285 A C 0.949 178.533 177.584 -0.001 0.000 1.306 285 A CA 0.575 52.611 52.037 -0.001 0.000 0.898 285 A CB -0.194 18.806 19.000 -0.001 0.000 0.956 285 A HN 0.312 nan 8.150 nan 0.000 0.497 286 E N -1.955 118.245 120.200 -0.001 0.000 2.633 286 E HA 0.282 4.632 4.350 -0.000 0.000 0.222 286 E C 0.900 177.500 176.600 -0.001 0.000 0.899 286 E CA 0.134 56.533 56.400 -0.001 0.000 1.292 286 E CB 0.161 29.861 29.700 -0.001 0.000 1.257 286 E HN 0.515 nan 8.360 nan 0.000 0.626 287 M N 1.546 121.146 119.600 -0.001 0.000 2.639 287 M HA 0.159 4.638 4.480 -0.000 0.000 0.220 287 M C -0.052 176.247 176.300 -0.001 0.000 1.155 287 M CA 0.323 55.622 55.300 -0.001 0.000 1.003 287 M CB -0.199 32.401 32.600 -0.001 0.000 1.725 287 M HN 0.088 nan 8.290 nan 0.000 0.489 288 N N 0.000 118.700 118.700 -0.001 0.000 1.763 288 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 288 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 288 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667