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 1q13_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPKFQRVALS DGHFIPVLGF GTYAPEEVPK SKAMEATKIA IDAGFRHIDS DATA SEQUENCE AYFYKNEKEV GLAIRSKIAD GTVKREDIFY TSKLWCTFHR PELVRPSLED DATA SEQUENCE SLKNLQLDYV DLYIIHFPTA LKPGVEIIPT DEHGKAIFDT VDICATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNRR QLEMILNKPG LKYKPVCNQV ECHPYLNQGK DATA SEQUENCE LLEFCKSKGI VLVAYSALGS HREPXXXXXS APVLLEDPLI GALAKKHQQT DATA SEQUENCE PALIALRYQL QRGIVVLAKS FTEKRIKENI QVFEFQLPSE DMKVIDSLNR DATA SEQUENCE NFRYVTADFA IGHPNYPFSD EY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.256 176.300 -0.074 0.000 2.045 2 D CA 0.000 54.027 54.000 0.046 0.000 0.868 2 D CB 0.000 40.865 40.800 0.109 0.000 0.688 3 P HA -0.149 nan 4.420 nan 0.000 0.226 3 P C 0.993 177.840 177.300 -0.754 0.000 1.146 3 P CA 0.748 63.685 63.100 -0.272 0.000 0.773 3 P CB 0.066 31.683 31.700 -0.137 0.000 0.772 4 K N -1.043 118.795 120.400 -0.937 0.000 2.439 4 K HA -0.025 4.267 4.320 -0.045 0.000 0.197 4 K C 0.906 176.805 176.600 -1.169 0.000 1.041 4 K CA 0.735 56.063 56.287 -1.599 0.000 0.970 4 K CB -0.588 31.301 32.500 -1.019 0.000 0.773 4 K HN 0.036 nan 8.250 nan 0.000 0.479 5 F N 2.805 122.488 119.950 -0.445 0.000 2.693 5 F HA 0.128 4.627 4.527 -0.045 0.000 0.303 5 F C 0.540 176.231 175.800 -0.181 0.000 1.097 5 F CA -0.753 57.106 58.000 -0.235 0.000 1.330 5 F CB -0.156 38.755 39.000 -0.147 0.000 1.067 5 F HN 0.135 nan 8.300 nan 0.000 0.565 6 Q N 1.465 121.179 119.800 -0.144 0.000 2.392 6 Q HA 0.389 4.701 4.340 -0.045 0.000 0.262 6 Q C -0.267 175.760 176.000 0.045 0.000 1.003 6 Q CA -0.040 55.738 55.803 -0.043 0.000 0.888 6 Q CB 0.930 29.628 28.738 -0.067 0.000 1.260 6 Q HN 0.275 nan 8.270 nan 0.000 0.435 7 R N 1.195 121.748 120.500 0.087 0.000 2.867 7 R HA 0.678 4.991 4.340 -0.045 0.000 0.268 7 R C -1.505 174.912 176.300 0.194 0.000 1.014 7 R CA -1.108 55.079 56.100 0.145 0.000 0.946 7 R CB 2.352 32.774 30.300 0.204 0.000 1.208 7 R HN 0.575 nan 8.270 nan 0.000 0.477 8 V N 1.022 121.031 119.914 0.158 0.000 2.495 8 V HA 0.612 4.705 4.120 -0.045 0.000 0.298 8 V C -0.261 175.837 176.094 0.006 0.000 1.031 8 V CA -0.557 61.807 62.300 0.106 0.000 0.871 8 V CB 1.560 33.402 31.823 0.032 0.000 0.988 8 V HN 0.952 nan 8.190 nan 0.000 0.432 9 A N 7.240 129.997 122.820 -0.104 0.000 2.567 9 A HA 0.389 4.681 4.320 -0.045 0.000 0.240 9 A C -0.133 177.251 177.584 -0.334 0.000 1.053 9 A CA 0.330 52.048 52.037 -0.531 0.000 0.755 9 A CB -0.295 18.497 19.000 -0.347 0.000 0.978 9 A HN 0.914 nan 8.150 nan 0.000 0.507 10 L N 2.757 123.754 121.223 -0.375 0.000 2.343 10 L HA 0.220 4.533 4.340 -0.045 0.000 0.275 10 L C 1.824 178.606 176.870 -0.147 0.000 1.056 10 L CA -0.013 54.728 54.840 -0.165 0.000 0.804 10 L CB 1.692 43.720 42.059 -0.051 0.000 1.203 10 L HN 1.033 nan 8.230 nan 0.000 0.440 11 S N -0.130 115.527 115.700 -0.072 0.000 2.423 11 S HA -0.225 4.217 4.470 -0.045 0.000 0.238 11 S C 1.036 175.622 174.600 -0.022 0.000 1.028 11 S CA 1.497 59.671 58.200 -0.043 0.000 1.000 11 S CB -0.443 62.753 63.200 -0.006 0.000 0.797 11 S HN 0.868 nan 8.310 nan 0.000 0.487 12 D N 0.253 120.651 120.400 -0.004 0.000 2.328 12 D HA 0.282 4.894 4.640 -0.045 0.000 0.221 12 D C 1.331 177.591 176.300 -0.067 0.000 1.072 12 D CA 0.513 54.525 54.000 0.021 0.000 0.850 12 D CB -0.447 40.395 40.800 0.070 0.000 0.922 12 D HN 0.593 nan 8.370 nan 0.000 0.516 13 G N -0.254 108.461 108.800 -0.142 0.000 2.195 13 G HA2 -0.244 3.689 3.960 -0.045 0.000 0.246 13 G HA3 -0.244 3.689 3.960 -0.045 0.000 0.246 13 G C 0.207 174.951 174.900 -0.260 0.000 0.984 13 G CA 0.003 44.982 45.100 -0.202 0.000 0.633 13 G HN 0.526 nan 8.290 nan 0.000 0.525 14 H N -0.889 118.123 119.070 -0.096 0.000 2.499 14 H HA 0.690 5.219 4.556 -0.045 0.000 0.352 14 H C -0.440 174.794 175.328 -0.158 0.000 1.237 14 H CA 0.032 56.101 56.048 0.034 0.000 1.343 14 H CB 0.886 30.710 29.762 0.103 0.000 1.578 14 H HN 0.084 nan 8.280 nan 0.000 0.577 15 F N 0.564 120.672 119.950 0.264 0.000 2.540 15 F HA 0.374 4.874 4.527 -0.045 0.000 0.317 15 F C 0.118 175.950 175.800 0.054 0.000 1.104 15 F CA -0.570 57.508 58.000 0.128 0.000 0.913 15 F CB 1.732 40.789 39.000 0.095 0.000 1.170 15 F HN 0.198 nan 8.300 nan 0.000 0.450 16 I N 5.007 125.572 120.570 -0.007 0.000 2.406 16 I HA 0.441 4.584 4.170 -0.045 0.000 0.290 16 I C -2.548 173.448 176.117 -0.202 0.000 0.999 16 I CA -2.764 58.248 61.300 -0.481 0.000 1.124 16 I CB 2.192 39.756 38.000 -0.726 0.000 1.289 16 I HN 0.267 nan 8.210 nan 0.000 0.441 17 P HA -0.072 nan 4.420 nan 0.000 0.261 17 P C 0.932 178.336 177.300 0.174 0.000 1.183 17 P CA -0.010 63.142 63.100 0.086 0.000 0.761 17 P CB 0.513 32.334 31.700 0.202 0.000 0.785 18 V N 2.101 122.121 119.914 0.177 0.000 3.078 18 V HA -0.020 4.072 4.120 -0.045 0.000 0.265 18 V C 0.640 176.852 176.094 0.197 0.000 1.122 18 V CA 1.089 63.494 62.300 0.175 0.000 1.141 18 V CB -0.921 31.001 31.823 0.166 0.000 0.735 18 V HN 0.302 nan 8.190 nan 0.000 0.498 19 L N 1.339 122.718 121.223 0.260 0.000 2.362 19 L HA 0.938 5.251 4.340 -0.045 0.000 0.275 19 L C -0.032 176.945 176.870 0.179 0.000 0.998 19 L CA 0.093 55.047 54.840 0.190 0.000 0.820 19 L CB 1.452 43.630 42.059 0.199 0.000 1.270 19 L HN 0.172 nan 8.230 nan 0.000 0.415 20 G N 3.077 111.870 108.800 -0.013 0.000 2.524 20 G HA2 0.454 4.387 3.960 -0.045 0.000 0.310 20 G HA3 0.454 4.387 3.960 -0.045 0.000 0.310 20 G C -1.788 173.178 174.900 0.111 0.000 1.279 20 G CA -0.539 44.350 45.100 -0.350 0.000 0.974 20 G HN 0.471 nan 8.290 nan 0.000 0.484 21 F N 2.062 122.043 119.950 0.051 0.000 2.410 21 F HA 0.646 5.146 4.527 -0.045 0.000 0.348 21 F C 0.626 176.413 175.800 -0.021 0.000 1.106 21 F CA -0.784 57.134 58.000 -0.136 0.000 1.163 21 F CB 1.355 40.173 39.000 -0.303 0.000 1.129 21 F HN 0.519 nan 8.300 nan 0.000 0.516 22 G N 2.436 110.880 108.800 -0.594 0.000 2.367 22 G HA2 0.438 4.371 3.960 -0.045 0.000 0.314 22 G HA3 0.438 4.371 3.960 -0.045 0.000 0.314 22 G C 0.038 174.624 174.900 -0.524 0.000 1.130 22 G CA -0.128 44.751 45.100 -0.368 0.000 0.864 22 G HN 0.828 nan 8.290 nan 0.000 0.486 23 T N -1.442 113.028 114.554 -0.139 0.000 3.091 23 T HA 0.184 4.507 4.350 -0.045 0.000 0.277 23 T C 0.186 174.931 174.700 0.074 0.000 0.996 23 T CA -0.381 61.763 62.100 0.073 0.000 0.897 23 T CB -0.380 68.621 68.868 0.221 0.000 1.109 23 T HN 0.427 nan 8.240 nan 0.000 0.534 24 Y N 2.401 122.482 120.300 -0.366 0.000 2.314 24 Y HA 0.615 5.137 4.550 -0.046 0.000 0.334 24 Y C -0.167 175.513 175.900 -0.367 0.000 1.266 24 Y CA -0.561 57.178 58.100 -0.603 0.000 1.391 24 Y CB 0.581 38.470 38.460 -0.952 0.000 1.306 24 Y HN 0.430 nan 8.280 nan 0.000 0.558 25 A N 5.062 126.772 122.820 -1.850 0.000 2.599 25 A HA 0.554 4.847 4.320 -0.045 0.000 0.294 25 A C -3.084 173.567 177.584 -1.556 0.000 1.055 25 A CA -1.715 49.392 52.037 -1.550 0.000 0.683 25 A CB 0.739 19.335 19.000 -0.675 0.000 1.278 25 A HN 0.520 nan 8.150 nan 0.000 0.412 26 P HA 0.029 nan 4.420 nan 0.000 0.266 26 P C 1.044 178.161 177.300 -0.305 0.000 1.193 26 P CA 0.210 63.042 63.100 -0.446 0.000 0.770 26 P CB 0.560 32.098 31.700 -0.270 0.000 0.836 27 E N 3.002 123.098 120.200 -0.173 0.000 2.257 27 E HA -0.379 3.944 4.350 -0.045 0.000 0.229 27 E C 1.430 177.963 176.600 -0.112 0.000 1.089 27 E CA 2.437 58.763 56.400 -0.123 0.000 0.947 27 E CB -0.133 29.526 29.700 -0.067 0.000 0.808 27 E HN 0.664 nan 8.360 nan 0.000 0.471 28 E N 0.515 120.658 120.200 -0.095 0.000 2.204 28 E HA -0.085 4.238 4.350 -0.045 0.000 0.194 28 E C 0.872 177.434 176.600 -0.063 0.000 0.989 28 E CA 0.508 56.868 56.400 -0.066 0.000 0.824 28 E CB -0.257 29.414 29.700 -0.048 0.000 0.756 28 E HN 0.086 nan 8.360 nan 0.000 0.477 29 V N 4.847 124.710 119.914 -0.085 0.000 2.479 29 V HA 0.110 4.203 4.120 -0.045 0.000 0.281 29 V C -1.964 174.102 176.094 -0.048 0.000 1.031 29 V CA -1.208 61.061 62.300 -0.051 0.000 1.038 29 V CB 0.339 32.129 31.823 -0.055 0.000 0.981 29 V HN 0.189 nan 8.190 nan 0.000 0.478 30 P HA 0.189 nan 4.420 nan 0.000 0.269 30 P C 0.345 177.616 177.300 -0.049 0.000 1.215 30 P CA -0.470 62.605 63.100 -0.042 0.000 0.780 30 P CB 0.753 32.432 31.700 -0.036 0.000 0.898 31 K N 0.741 121.107 120.400 -0.056 0.000 2.288 31 K HA -0.059 4.233 4.320 -0.045 0.000 0.201 31 K C 1.879 178.429 176.600 -0.084 0.000 1.048 31 K CA 1.308 57.558 56.287 -0.061 0.000 0.956 31 K CB -1.131 31.339 32.500 -0.050 0.000 0.746 31 K HN 0.605 nan 8.250 nan 0.000 0.461 32 S N 1.105 116.760 115.700 -0.076 0.000 2.400 32 S HA -0.118 4.325 4.470 -0.045 0.000 0.232 32 S C 1.756 176.272 174.600 -0.139 0.000 1.025 32 S CA 0.829 58.977 58.200 -0.086 0.000 0.993 32 S CB -0.079 63.083 63.200 -0.062 0.000 0.808 32 S HN 0.132 nan 8.310 nan 0.000 0.478 33 K N 1.787 122.092 120.400 -0.158 0.000 2.148 33 K HA 0.132 4.425 4.320 -0.045 0.000 0.204 33 K C 2.529 178.738 176.600 -0.652 0.000 1.050 33 K CA 1.135 57.266 56.287 -0.259 0.000 0.942 33 K CB -0.866 31.569 32.500 -0.109 0.000 0.724 33 K HN 0.524 nan 8.250 nan 0.000 0.446 34 A N 2.003 124.431 122.820 -0.652 0.000 1.858 34 A HA -0.186 4.106 4.320 -0.045 0.000 0.216 34 A C 2.248 179.628 177.584 -0.340 0.000 1.190 34 A CA 1.730 53.331 52.037 -0.728 0.000 0.617 34 A CB -0.548 18.305 19.000 -0.245 0.000 0.827 34 A HN 0.296 nan 8.150 nan 0.000 0.443 35 M N -0.567 118.915 119.600 -0.197 0.000 2.089 35 M HA -0.285 4.168 4.480 -0.045 0.000 0.257 35 M C 1.953 178.181 176.300 -0.119 0.000 1.071 35 M CA 2.519 57.752 55.300 -0.112 0.000 1.096 35 M CB -0.314 32.237 32.600 -0.082 0.000 1.330 35 M HN 0.571 nan 8.290 nan 0.000 0.403 36 E N -0.114 119.992 120.200 -0.157 0.000 2.047 36 E HA -0.135 4.188 4.350 -0.045 0.000 0.191 36 E C 1.982 178.506 176.600 -0.126 0.000 0.987 36 E CA 1.377 57.703 56.400 -0.122 0.000 0.799 36 E CB -0.202 29.433 29.700 -0.108 0.000 0.752 36 E HN 0.666 nan 8.360 nan 0.000 0.449 37 A N 0.509 123.212 122.820 -0.195 0.000 1.898 37 A HA -0.168 4.124 4.320 -0.045 0.000 0.216 37 A C 2.339 179.827 177.584 -0.160 0.000 1.181 37 A CA 1.833 53.818 52.037 -0.087 0.000 0.620 37 A CB -0.844 18.155 19.000 -0.002 0.000 0.819 37 A HN 0.195 nan 8.150 nan 0.000 0.442 38 T N 0.172 114.692 114.554 -0.057 0.000 2.788 38 T HA -0.123 4.200 4.350 -0.045 0.000 0.268 38 T C 1.898 176.501 174.700 -0.161 0.000 1.044 38 T CA 1.504 63.529 62.100 -0.125 0.000 1.139 38 T CB -0.176 68.762 68.868 0.117 0.000 0.867 38 T HN 0.468 nan 8.240 nan 0.000 0.454 39 K N 0.632 120.975 120.400 -0.095 0.000 2.063 39 K HA -0.021 4.272 4.320 -0.045 0.000 0.208 39 K C 2.210 178.766 176.600 -0.074 0.000 1.048 39 K CA 1.189 57.438 56.287 -0.064 0.000 0.928 39 K CB -0.386 32.085 32.500 -0.049 0.000 0.713 39 K HN 0.381 nan 8.250 nan 0.000 0.442 40 I N 0.782 121.290 120.570 -0.104 0.000 2.353 40 I HA -0.196 3.947 4.170 -0.045 0.000 0.248 40 I C 2.492 178.540 176.117 -0.115 0.000 1.119 40 I CA 0.742 61.994 61.300 -0.080 0.000 1.417 40 I CB -0.306 37.659 38.000 -0.057 0.000 1.078 40 I HN 0.073 nan 8.210 nan 0.000 0.421 41 A N 1.031 123.646 122.820 -0.341 0.000 1.940 41 A HA -0.182 4.110 4.320 -0.045 0.000 0.219 41 A C 2.286 179.869 177.584 -0.001 0.000 1.176 41 A CA 1.642 53.407 52.037 -0.453 0.000 0.631 41 A CB -0.794 17.195 19.000 -1.685 0.000 0.814 41 A HN 0.403 nan 8.150 nan 0.000 0.446 42 I N -0.491 120.055 120.570 -0.040 0.000 2.406 42 I HA -0.160 3.983 4.170 -0.045 0.000 0.249 42 I C 1.627 177.800 176.117 0.093 0.000 1.122 42 I CA 1.072 62.420 61.300 0.081 0.000 1.431 42 I CB -0.358 37.678 38.000 0.059 0.000 1.087 42 I HN 0.183 nan 8.210 nan 0.000 0.424 43 D N 1.283 121.713 120.400 0.051 0.000 2.178 43 D HA -0.141 4.472 4.640 -0.045 0.000 0.201 43 D C 2.179 178.525 176.300 0.077 0.000 0.980 43 D CA 1.391 55.426 54.000 0.059 0.000 0.842 43 D CB -0.091 40.729 40.800 0.034 0.000 0.948 43 D HN 0.329 nan 8.370 nan 0.000 0.472 44 A N -0.682 122.194 122.820 0.093 0.000 2.119 44 A HA 0.338 4.631 4.320 -0.045 0.000 0.217 44 A C 1.859 179.456 177.584 0.022 0.000 1.153 44 A CA 1.594 53.686 52.037 0.092 0.000 0.692 44 A CB -0.003 19.106 19.000 0.181 0.000 0.799 44 A HN 0.313 nan 8.150 nan 0.000 0.458 45 G N -2.805 106.028 108.800 0.054 0.000 2.260 45 G HA2 -0.132 3.801 3.960 -0.045 0.000 0.179 45 G HA3 -0.132 3.801 3.960 -0.045 0.000 0.179 45 G C 0.025 174.873 174.900 -0.086 0.000 1.002 45 G CA -0.275 44.764 45.100 -0.101 0.000 0.677 45 G HN 0.237 nan 8.290 nan 0.000 0.486 46 F N 1.137 121.101 119.950 0.024 0.000 2.518 46 F HA 0.607 5.107 4.527 -0.045 0.000 0.359 46 F C 1.747 177.648 175.800 0.169 0.000 1.118 46 F CA 0.198 58.244 58.000 0.077 0.000 1.287 46 F CB 0.912 39.910 39.000 -0.003 0.000 1.132 46 F HN -0.102 nan 8.300 nan 0.000 0.587 47 R N 0.412 121.161 120.500 0.415 0.000 2.551 47 R HA 0.025 4.338 4.340 -0.045 0.000 0.202 47 R C -0.104 176.490 176.300 0.491 0.000 0.861 47 R CA -0.055 56.287 56.100 0.403 0.000 1.018 47 R CB -0.346 30.180 30.300 0.377 0.000 1.435 47 R HN 0.691 nan 8.270 nan 0.000 0.659 48 H N 1.114 120.417 119.070 0.388 0.000 2.819 48 H HA 0.347 4.876 4.556 -0.046 0.000 0.303 48 H C -0.690 174.903 175.328 0.442 0.000 1.058 48 H CA -0.076 56.216 56.048 0.408 0.000 1.471 48 H CB 0.309 30.216 29.762 0.242 0.000 1.480 48 H HN -0.093 nan 8.280 nan 0.000 0.517 49 I N 4.949 125.928 120.570 0.681 0.000 2.418 49 I HA 0.084 4.226 4.170 -0.045 0.000 0.287 49 I C -0.670 175.667 176.117 0.367 0.000 1.008 49 I CA -0.500 61.111 61.300 0.519 0.000 1.104 49 I CB 1.949 40.278 38.000 0.549 0.000 1.264 49 I HN 0.670 nan 8.210 nan 0.000 0.438 50 D N 4.484 125.034 120.400 0.250 0.000 2.349 50 D HA 0.538 5.151 4.640 -0.045 0.000 0.232 50 D C -0.465 175.959 176.300 0.207 0.000 1.071 50 D CA -0.010 54.093 54.000 0.171 0.000 0.832 50 D CB 1.191 42.094 40.800 0.172 0.000 1.086 50 D HN 0.451 nan 8.370 nan 0.000 0.504 51 S N 2.467 118.225 115.700 0.097 0.000 2.998 51 S HA 0.971 5.414 4.470 -0.045 0.000 0.307 51 S C -1.486 173.099 174.600 -0.025 0.000 1.063 51 S CA -0.113 58.266 58.200 0.297 0.000 0.895 51 S CB 1.044 64.482 63.200 0.397 0.000 1.362 51 S HN 0.743 nan 8.310 nan 0.000 0.657 52 A N -0.421 122.283 122.820 -0.194 0.000 2.597 52 A HA 0.533 4.826 4.320 -0.045 0.000 0.292 52 A C -0.438 177.124 177.584 -0.037 0.000 1.057 52 A CA -0.328 51.537 52.037 -0.286 0.000 0.674 52 A CB -0.393 18.134 19.000 -0.789 0.000 1.278 52 A HN 1.052 nan 8.150 nan 0.000 0.416 53 Y N 0.945 121.290 120.300 0.075 0.000 2.114 53 Y HA -0.230 4.292 4.550 -0.046 0.000 0.282 53 Y C 1.733 177.679 175.900 0.076 0.000 1.165 53 Y CA 3.264 61.434 58.100 0.117 0.000 1.148 53 Y CB -0.344 38.225 38.460 0.180 0.000 0.972 53 Y HN 0.768 nan 8.280 nan 0.000 0.504 54 F N -0.032 119.858 119.950 -0.100 0.000 2.154 54 F HA -0.311 4.188 4.527 -0.047 0.000 0.301 54 F C 1.480 177.214 175.800 -0.110 0.000 1.087 54 F CA 1.685 59.494 58.000 -0.318 0.000 1.274 54 F CB -0.751 38.037 39.000 -0.355 0.000 1.009 54 F HN 0.141 nan 8.300 nan 0.000 0.485 55 Y N 0.352 120.656 120.300 0.006 0.000 2.578 55 Y HA 0.096 4.618 4.550 -0.046 0.000 0.297 55 Y C 0.934 176.744 175.900 -0.151 0.000 1.176 55 Y CA -0.382 57.702 58.100 -0.027 0.000 1.315 55 Y CB -1.560 37.011 38.460 0.184 0.000 1.031 55 Y HN 0.001 nan 8.280 nan 0.000 0.524 56 K N 2.023 122.343 120.400 -0.133 0.000 3.777 56 K HA -0.259 4.033 4.320 -0.045 0.000 0.276 56 K C -0.158 176.407 176.600 -0.059 0.000 0.877 56 K CA 0.845 57.027 56.287 -0.174 0.000 0.724 56 K CB -1.533 30.829 32.500 -0.230 0.000 1.589 56 K HN 0.598 nan 8.250 nan 0.000 0.444 57 N N -1.716 116.994 118.700 0.017 0.000 2.193 57 N HA 0.017 4.730 4.740 -0.045 0.000 0.236 57 N C 0.405 175.952 175.510 0.061 0.000 1.347 57 N CA -0.361 52.714 53.050 0.042 0.000 0.812 57 N CB 0.390 38.936 38.487 0.097 0.000 1.297 57 N HN 0.290 nan 8.380 nan 0.000 0.499 58 E N 1.128 121.358 120.200 0.051 0.000 2.152 58 E HA -0.012 4.310 4.350 -0.045 0.000 0.192 58 E C 0.989 177.581 176.600 -0.013 0.000 0.983 58 E CA 0.841 57.274 56.400 0.055 0.000 0.818 58 E CB 0.156 29.904 29.700 0.080 0.000 0.758 58 E HN 0.400 nan 8.360 nan 0.000 0.467 59 K N 0.845 121.234 120.400 -0.019 0.000 2.063 59 K HA -0.190 4.103 4.320 -0.045 0.000 0.208 59 K C 2.027 178.605 176.600 -0.037 0.000 1.048 59 K CA 1.520 57.786 56.287 -0.034 0.000 0.928 59 K CB -0.015 32.467 32.500 -0.030 0.000 0.713 59 K HN 0.004 nan 8.250 nan 0.000 0.442 60 E N 0.251 120.436 120.200 -0.025 0.000 2.072 60 E HA -0.098 4.225 4.350 -0.045 0.000 0.190 60 E C 1.973 178.560 176.600 -0.021 0.000 0.982 60 E CA 0.754 57.136 56.400 -0.030 0.000 0.803 60 E CB -0.003 29.675 29.700 -0.036 0.000 0.755 60 E HN -0.015 nan 8.360 nan 0.000 0.453 61 V N 0.705 120.626 119.914 0.012 0.000 2.427 61 V HA -0.160 3.933 4.120 -0.045 0.000 0.248 61 V C 2.220 178.290 176.094 -0.039 0.000 1.051 61 V CA 1.829 64.156 62.300 0.045 0.000 1.048 61 V CB -1.109 30.819 31.823 0.174 0.000 0.666 61 V HN 0.421 nan 8.190 nan 0.000 0.456 62 G N 0.445 109.188 108.800 -0.095 0.000 2.514 62 G HA2 -0.272 3.661 3.960 -0.045 0.000 0.217 62 G HA3 -0.272 3.661 3.960 -0.045 0.000 0.217 62 G C 1.462 176.304 174.900 -0.097 0.000 1.198 62 G CA 1.273 46.285 45.100 -0.147 0.000 0.780 62 G HN 0.358 nan 8.290 nan 0.000 0.565 63 L N 1.634 122.817 121.223 -0.066 0.000 1.990 63 L HA -0.079 4.233 4.340 -0.045 0.000 0.213 63 L C 3.392 180.235 176.870 -0.044 0.000 1.072 63 L CA 1.844 56.653 54.840 -0.052 0.000 0.755 63 L CB -1.285 40.748 42.059 -0.043 0.000 0.889 63 L HN 0.331 nan 8.230 nan 0.000 0.432 64 A N -0.822 121.977 122.820 -0.036 0.000 1.958 64 A HA -0.233 4.059 4.320 -0.045 0.000 0.221 64 A C 2.337 179.909 177.584 -0.020 0.000 1.178 64 A CA 2.218 54.241 52.037 -0.024 0.000 0.642 64 A CB -0.743 18.252 19.000 -0.009 0.000 0.816 64 A HN 0.461 nan 8.150 nan 0.000 0.453 65 I N -1.448 119.101 120.570 -0.034 0.000 2.480 65 I HA -0.132 4.011 4.170 -0.045 0.000 0.251 65 I C 2.485 178.579 176.117 -0.038 0.000 1.124 65 I CA 0.703 61.986 61.300 -0.029 0.000 1.444 65 I CB -0.223 37.741 38.000 -0.061 0.000 1.098 65 I HN 0.255 nan 8.210 nan 0.000 0.428 66 R N 0.064 120.531 120.500 -0.055 0.000 2.235 66 R HA 0.010 4.323 4.340 -0.045 0.000 0.213 66 R C 2.282 178.563 176.300 -0.032 0.000 1.059 66 R CA 0.843 56.913 56.100 -0.050 0.000 0.997 66 R CB -0.300 29.964 30.300 -0.060 0.000 0.884 66 R HN 0.202 nan 8.270 nan 0.000 0.462 67 S N 0.741 116.424 115.700 -0.028 0.000 2.371 67 S HA -0.021 4.422 4.470 -0.045 0.000 0.224 67 S C 1.627 176.219 174.600 -0.013 0.000 1.029 67 S CA 0.965 59.152 58.200 -0.021 0.000 0.978 67 S CB 0.124 63.310 63.200 -0.023 0.000 0.833 67 S HN 0.134 nan 8.310 nan 0.000 0.466 68 K N 1.341 121.737 120.400 -0.007 0.000 2.228 68 K HA 0.213 4.506 4.320 -0.045 0.000 0.202 68 K C 1.771 178.373 176.600 0.004 0.000 1.051 68 K CA 0.488 56.778 56.287 0.004 0.000 0.960 68 K CB -0.560 31.950 32.500 0.017 0.000 0.743 68 K HN 0.391 nan 8.250 nan 0.000 0.458 69 I N 0.838 121.405 120.570 -0.004 0.000 2.113 69 I HA -0.253 3.890 4.170 -0.045 0.000 0.238 69 I C 2.139 178.252 176.117 -0.007 0.000 1.070 69 I CA 1.388 62.685 61.300 -0.006 0.000 1.332 69 I CB -0.363 37.627 38.000 -0.016 0.000 1.044 69 I HN 0.022 nan 8.210 nan 0.000 0.402 70 A N 0.770 123.583 122.820 -0.012 0.000 2.172 70 A HA -0.196 4.097 4.320 -0.045 0.000 0.216 70 A C 1.515 179.094 177.584 -0.008 0.000 1.154 70 A CA 1.767 53.797 52.037 -0.011 0.000 0.701 70 A CB -0.635 18.357 19.000 -0.014 0.000 0.789 70 A HN 0.645 nan 8.150 nan 0.000 0.465 71 D N -2.584 117.813 120.400 -0.006 0.000 2.340 71 D HA 0.291 4.904 4.640 -0.045 0.000 0.217 71 D C 1.074 177.373 176.300 -0.001 0.000 1.081 71 D CA 0.652 54.650 54.000 -0.004 0.000 0.842 71 D CB -0.541 40.257 40.800 -0.003 0.000 0.934 71 D HN 0.645 nan 8.370 nan 0.000 0.511 72 G N -0.522 108.277 108.800 -0.002 0.000 2.143 72 G HA2 -0.334 3.599 3.960 -0.045 0.000 0.249 72 G HA3 -0.334 3.599 3.960 -0.045 0.000 0.249 72 G C 1.057 175.957 174.900 0.001 0.000 0.981 72 G CA 0.671 45.770 45.100 -0.002 0.000 0.665 72 G HN 0.372 nan 8.290 nan 0.000 0.528 73 T N -0.805 113.753 114.554 0.007 0.000 2.894 73 T HA 0.345 4.668 4.350 -0.045 0.000 0.258 73 T C 1.300 176.010 174.700 0.016 0.000 1.043 73 T CA 1.703 63.812 62.100 0.015 0.000 1.141 73 T CB 0.081 68.963 68.868 0.024 0.000 0.873 73 T HN 1.381 nan 8.240 nan 0.000 0.449 74 V N -1.415 118.509 119.914 0.018 0.000 3.141 74 V HA 0.727 4.819 4.120 -0.045 0.000 0.312 74 V C -1.119 174.981 176.094 0.011 0.000 1.157 74 V CA -1.512 60.799 62.300 0.018 0.000 1.041 74 V CB 2.396 34.247 31.823 0.047 0.000 1.071 74 V HN -0.102 nan 8.190 nan 0.000 0.441 75 K N -0.179 120.228 120.400 0.011 0.000 2.185 75 K HA 0.577 4.870 4.320 -0.045 0.000 0.240 75 K C 0.743 177.362 176.600 0.031 0.000 0.983 75 K CA -0.815 55.481 56.287 0.015 0.000 0.873 75 K CB 1.828 34.334 32.500 0.010 0.000 1.118 75 K HN 0.764 nan 8.250 nan 0.000 0.441 76 R N 1.251 121.770 120.500 0.031 0.000 2.115 76 R HA -0.121 4.191 4.340 -0.045 0.000 0.230 76 R C 0.774 177.120 176.300 0.077 0.000 1.111 76 R CA 1.863 57.979 56.100 0.025 0.000 0.976 76 R CB -0.002 30.294 30.300 -0.006 0.000 0.870 76 R HN 0.637 nan 8.270 nan 0.000 0.445 77 E N 0.473 120.734 120.200 0.101 0.000 2.204 77 E HA -0.147 4.176 4.350 -0.045 0.000 0.195 77 E C 1.285 177.958 176.600 0.122 0.000 0.990 77 E CA 1.426 57.904 56.400 0.130 0.000 0.821 77 E CB -0.093 29.665 29.700 0.098 0.000 0.750 77 E HN 0.424 nan 8.360 nan 0.000 0.477 78 D N 0.177 120.630 120.400 0.088 0.000 2.183 78 D HA -0.060 4.553 4.640 -0.045 0.000 0.203 78 D C 0.516 176.914 176.300 0.164 0.000 0.969 78 D CA 0.563 54.616 54.000 0.089 0.000 0.842 78 D CB 0.095 40.917 40.800 0.038 0.000 0.957 78 D HN 0.121 nan 8.370 nan 0.000 0.484 79 I N 1.147 121.812 120.570 0.159 0.000 2.496 79 I HA 0.046 4.189 4.170 -0.045 0.000 0.285 79 I C -0.062 176.209 176.117 0.257 0.000 1.080 79 I CA -0.318 61.109 61.300 0.212 0.000 1.404 79 I CB 0.104 38.189 38.000 0.142 0.000 1.403 79 I HN -0.186 nan 8.210 nan 0.000 0.539 80 F N 8.834 128.907 119.950 0.204 0.000 2.403 80 F HA 0.352 4.852 4.527 -0.046 0.000 0.355 80 F C -0.958 174.965 175.800 0.204 0.000 1.119 80 F CA -0.818 57.279 58.000 0.161 0.000 1.007 80 F CB 0.786 39.835 39.000 0.082 0.000 1.194 80 F HN 0.339 nan 8.300 nan 0.000 0.443 81 Y N 4.984 125.199 120.300 -0.142 0.000 2.341 81 Y HA 0.545 5.068 4.550 -0.046 0.000 0.338 81 Y C -0.746 175.149 175.900 -0.008 0.000 0.965 81 Y CA -0.548 57.575 58.100 0.038 0.000 1.108 81 Y CB 1.474 39.915 38.460 -0.031 0.000 1.180 81 Y HN 0.523 nan 8.280 nan 0.000 0.458 82 T N 4.935 119.073 114.554 -0.694 0.000 2.794 82 T HA 0.453 4.776 4.350 -0.045 0.000 0.280 82 T C -0.724 173.584 174.700 -0.653 0.000 0.987 82 T CA -0.440 61.428 62.100 -0.388 0.000 0.993 82 T CB 1.263 70.135 68.868 0.006 0.000 0.939 82 T HN 0.626 nan 8.240 nan 0.000 0.449 83 S N 2.062 117.672 115.700 -0.150 0.000 2.726 83 S HA 0.724 5.167 4.470 -0.045 0.000 0.308 83 S C -1.275 173.401 174.600 0.125 0.000 1.115 83 S CA -0.886 57.360 58.200 0.077 0.000 0.965 83 S CB 0.820 64.229 63.200 0.349 0.000 1.145 83 S HN 0.615 nan 8.310 nan 0.000 0.532 84 K N 1.324 121.765 120.400 0.068 0.000 2.422 84 K HA 0.446 4.739 4.320 -0.045 0.000 0.251 84 K C -1.510 175.114 176.600 0.041 0.000 0.933 84 K CA -0.851 55.367 56.287 -0.116 0.000 0.798 84 K CB 1.812 34.092 32.500 -0.367 0.000 1.238 84 K HN 0.411 nan 8.250 nan 0.000 0.428 85 L N 3.760 124.827 121.223 -0.260 0.000 2.433 85 L HA 0.119 4.432 4.340 -0.045 0.000 0.275 85 L C -0.141 176.982 176.870 0.422 0.000 1.128 85 L CA 0.100 54.960 54.840 0.033 0.000 0.875 85 L CB 0.047 42.011 42.059 -0.157 0.000 1.171 85 L HN 0.629 nan 8.230 nan 0.000 0.463 86 W N 5.699 127.242 121.300 0.405 0.000 2.093 86 W HA 0.064 4.695 4.660 -0.047 0.000 0.352 86 W C 0.637 177.472 176.519 0.526 0.000 1.294 86 W CA -0.864 56.806 57.345 0.541 0.000 1.290 86 W CB 1.099 30.986 29.460 0.712 0.000 1.149 86 W HN 0.626 nan 8.180 nan 0.000 0.606 87 C N 1.136 119.650 119.300 -1.310 0.000 2.500 87 C HA -0.103 4.330 4.460 -0.045 0.000 0.273 87 C C 2.263 176.971 174.990 -0.471 0.000 1.428 87 C CA 1.128 59.632 59.018 -0.857 0.000 1.766 87 C CB -1.932 25.189 27.740 -1.032 0.000 1.817 87 C HN 0.696 nan 8.230 nan 0.000 0.543 88 T N -2.814 111.591 114.554 -0.248 0.000 3.129 88 T HA 0.157 4.480 4.350 -0.045 0.000 0.251 88 T C 0.442 174.852 174.700 -0.485 0.000 1.117 88 T CA 0.472 62.413 62.100 -0.265 0.000 1.034 88 T CB -0.553 68.163 68.868 -0.253 0.000 0.968 88 T HN 0.465 nan 8.240 nan 0.000 0.526 89 F N 0.062 120.091 119.950 0.132 0.000 2.805 89 F HA 0.450 4.951 4.527 -0.044 0.000 0.317 89 F C 1.632 177.551 175.800 0.199 0.000 1.146 89 F CA -1.136 56.948 58.000 0.140 0.000 1.265 89 F CB -0.303 38.756 39.000 0.099 0.000 0.992 89 F HN 0.254 nan 8.300 nan 0.000 0.511 90 H N 0.056 119.199 119.070 0.122 0.000 2.462 90 H HA 0.095 4.624 4.556 -0.044 0.000 0.292 90 H C 0.882 176.270 175.328 0.100 0.000 1.049 90 H CA 0.233 56.343 56.048 0.104 0.000 1.334 90 H CB 0.347 30.142 29.762 0.055 0.000 1.404 90 H HN 0.070 nan 8.280 nan 0.000 0.544 91 R N 1.712 122.332 120.500 0.201 0.000 2.502 91 R HA -0.064 4.249 4.340 -0.045 0.000 0.292 91 R C -1.831 174.543 176.300 0.124 0.000 0.998 91 R CA -1.165 55.015 56.100 0.132 0.000 1.056 91 R CB 0.186 30.543 30.300 0.095 0.000 0.939 91 R HN 0.225 nan 8.270 nan 0.000 0.411 92 P HA -0.300 nan 4.420 nan 0.000 0.217 92 P C 1.129 178.475 177.300 0.078 0.000 1.162 92 P CA 1.460 64.606 63.100 0.077 0.000 0.901 92 P CB 0.036 31.771 31.700 0.059 0.000 0.793 93 E N 0.343 120.587 120.200 0.073 0.000 2.273 93 E HA -0.182 4.140 4.350 -0.045 0.000 0.198 93 E C 1.586 178.242 176.600 0.095 0.000 1.002 93 E CA 1.347 57.789 56.400 0.069 0.000 0.828 93 E CB -1.101 28.635 29.700 0.060 0.000 0.747 93 E HN 0.322 nan 8.360 nan 0.000 0.491 94 L N 0.174 121.477 121.223 0.133 0.000 2.416 94 L HA 0.058 4.371 4.340 -0.045 0.000 0.216 94 L C 2.530 179.520 176.870 0.200 0.000 1.098 94 L CA -0.011 54.951 54.840 0.204 0.000 0.840 94 L CB -0.301 41.939 42.059 0.303 0.000 0.981 94 L HN -0.147 nan 8.230 nan 0.000 0.462 95 V N 0.716 120.727 119.914 0.162 0.000 2.215 95 V HA -0.367 3.726 4.120 -0.045 0.000 0.249 95 V C 2.796 178.952 176.094 0.104 0.000 1.054 95 V CA 2.244 64.635 62.300 0.151 0.000 1.012 95 V CB -0.603 31.286 31.823 0.111 0.000 0.639 95 V HN 0.430 nan 8.190 nan 0.000 0.448 96 R N 0.018 120.550 120.500 0.054 0.000 2.094 96 R HA -0.183 4.129 4.340 -0.045 0.000 0.239 96 R C 0.158 176.445 176.300 -0.022 0.000 1.137 96 R CA 2.512 58.612 56.100 0.001 0.000 0.943 96 R CB -1.516 28.782 30.300 -0.004 0.000 0.850 96 R HN 0.464 nan 8.270 nan 0.000 0.433 97 P HA -0.111 nan 4.420 nan 0.000 0.219 97 P C 1.092 178.346 177.300 -0.075 0.000 1.146 97 P CA 1.264 64.357 63.100 -0.011 0.000 0.808 97 P CB 0.021 31.743 31.700 0.037 0.000 0.779 98 S N -1.013 114.612 115.700 -0.125 0.000 2.383 98 S HA -0.105 4.338 4.470 -0.045 0.000 0.227 98 S C 1.674 176.148 174.600 -0.211 0.000 1.026 98 S CA 0.761 58.748 58.200 -0.355 0.000 0.981 98 S CB -0.834 62.029 63.200 -0.561 0.000 0.818 98 S HN -0.005 nan 8.310 nan 0.000 0.472 99 L N 1.506 122.627 121.223 -0.170 0.000 2.131 99 L HA 0.241 4.554 4.340 -0.045 0.000 0.206 99 L C 2.016 178.750 176.870 -0.228 0.000 1.087 99 L CA 1.792 56.414 54.840 -0.363 0.000 0.767 99 L CB -0.797 40.846 42.059 -0.693 0.000 0.917 99 L HN 0.236 nan 8.230 nan 0.000 0.441 100 E N -0.484 119.626 120.200 -0.150 0.000 2.153 100 E HA -0.262 4.061 4.350 -0.045 0.000 0.194 100 E C 1.532 178.090 176.600 -0.070 0.000 0.988 100 E CA 1.413 57.756 56.400 -0.095 0.000 0.811 100 E CB 0.006 29.670 29.700 -0.061 0.000 0.746 100 E HN 0.608 nan 8.360 nan 0.000 0.466 101 D N -0.588 119.770 120.400 -0.069 0.000 2.162 101 D HA -0.036 4.577 4.640 -0.045 0.000 0.203 101 D C 1.901 178.203 176.300 0.003 0.000 0.967 101 D CA 0.780 54.765 54.000 -0.025 0.000 0.840 101 D CB 0.143 40.929 40.800 -0.023 0.000 0.972 101 D HN -0.105 nan 8.370 nan 0.000 0.482 102 S N -0.241 115.461 115.700 0.003 0.000 2.359 102 S HA -0.159 4.284 4.470 -0.045 0.000 0.223 102 S C 2.014 176.602 174.600 -0.019 0.000 1.039 102 S CA 0.876 59.103 58.200 0.045 0.000 1.042 102 S CB -0.370 62.875 63.200 0.076 0.000 0.915 102 S HN 0.317 nan 8.310 nan 0.000 0.439 103 L N 0.869 122.052 121.223 -0.067 0.000 2.201 103 L HA -0.051 4.262 4.340 -0.045 0.000 0.212 103 L C 2.490 179.314 176.870 -0.077 0.000 1.105 103 L CA 1.000 55.784 54.840 -0.093 0.000 0.775 103 L CB -0.329 41.670 42.059 -0.099 0.000 0.913 103 L HN 0.244 nan 8.230 nan 0.000 0.440 104 K N 0.515 120.885 120.400 -0.050 0.000 2.057 104 K HA -0.133 4.160 4.320 -0.045 0.000 0.206 104 K C 1.773 178.351 176.600 -0.035 0.000 1.050 104 K CA 1.502 57.767 56.287 -0.036 0.000 0.935 104 K CB 0.008 32.497 32.500 -0.019 0.000 0.715 104 K HN 0.420 nan 8.250 nan 0.000 0.439 105 N N 0.518 119.204 118.700 -0.024 0.000 2.058 105 N HA -0.160 4.552 4.740 -0.045 0.000 0.191 105 N C 1.801 177.274 175.510 -0.060 0.000 1.037 105 N CA 1.132 54.166 53.050 -0.026 0.000 0.848 105 N CB -0.152 38.333 38.487 -0.002 0.000 1.021 105 N HN 0.048 nan 8.380 nan 0.000 0.422 106 L N 0.974 122.141 121.223 -0.093 0.000 2.261 106 L HA -0.159 4.154 4.340 -0.045 0.000 0.216 106 L C 0.597 177.376 176.870 -0.151 0.000 1.114 106 L CA 0.918 55.658 54.840 -0.167 0.000 0.777 106 L CB -0.471 41.419 42.059 -0.281 0.000 0.910 106 L HN 0.264 nan 8.230 nan 0.000 0.440 107 Q N -0.433 119.301 119.800 -0.111 0.000 2.461 107 Q HA -0.218 4.095 4.340 -0.045 0.000 0.264 107 Q C -0.296 175.634 176.000 -0.117 0.000 1.085 107 Q CA 0.507 56.255 55.803 -0.092 0.000 1.006 107 Q CB -1.718 26.977 28.738 -0.071 0.000 1.437 107 Q HN 0.492 nan 8.270 nan 0.000 0.514 108 L N -0.466 120.661 121.223 -0.159 0.000 2.358 108 L HA 0.245 4.558 4.340 -0.045 0.000 0.268 108 L C 1.335 178.121 176.870 -0.140 0.000 1.032 108 L CA -0.792 53.932 54.840 -0.194 0.000 0.805 108 L CB 0.637 42.508 42.059 -0.313 0.000 1.253 108 L HN -0.045 nan 8.230 nan 0.000 0.452 109 D N -0.314 120.016 120.400 -0.116 0.000 2.234 109 D HA -0.023 4.589 4.640 -0.045 0.000 0.205 109 D C -0.443 175.902 176.300 0.075 0.000 0.962 109 D CA 1.437 55.440 54.000 0.005 0.000 0.855 109 D CB 0.217 41.092 40.800 0.125 0.000 0.951 109 D HN 0.442 nan 8.370 nan 0.000 0.500 110 Y N -1.884 118.365 120.300 -0.085 0.000 2.656 110 Y HA 0.462 4.985 4.550 -0.045 0.000 0.334 110 Y C -0.976 174.872 175.900 -0.086 0.000 1.179 110 Y CA -1.720 56.321 58.100 -0.099 0.000 1.050 110 Y CB 0.913 39.315 38.460 -0.098 0.000 1.308 110 Y HN -0.231 nan 8.280 nan 0.000 0.456 111 V N -1.274 118.667 119.914 0.046 0.000 2.630 111 V HA 0.502 4.595 4.120 -0.045 0.000 0.305 111 V C -0.355 175.772 176.094 0.055 0.000 1.046 111 V CA -0.408 61.916 62.300 0.039 0.000 0.934 111 V CB 1.804 33.692 31.823 0.108 0.000 1.003 111 V HN 0.938 nan 8.190 nan 0.000 0.451 112 D N 1.852 122.156 120.400 -0.160 0.000 2.183 112 D HA 0.118 4.730 4.640 -0.045 0.000 0.203 112 D C 0.154 176.170 176.300 -0.473 0.000 0.969 112 D CA 1.358 55.063 54.000 -0.491 0.000 0.842 112 D CB 0.126 40.182 40.800 -1.240 0.000 0.957 112 D HN 0.467 nan 8.370 nan 0.000 0.484 113 L N -0.142 120.900 121.223 -0.302 0.000 2.439 113 L HA 0.386 4.699 4.340 -0.045 0.000 0.270 113 L C -2.055 174.878 176.870 0.104 0.000 0.972 113 L CA -1.117 53.703 54.840 -0.033 0.000 0.836 113 L CB 1.510 43.667 42.059 0.163 0.000 1.255 113 L HN -0.165 nan 8.230 nan 0.000 0.404 114 Y N 6.061 126.333 120.300 -0.048 0.000 2.335 114 Y HA 0.734 5.257 4.550 -0.045 0.000 0.338 114 Y C -0.322 175.581 175.900 0.006 0.000 0.977 114 Y CA -1.373 56.711 58.100 -0.027 0.000 1.114 114 Y CB 1.293 39.729 38.460 -0.039 0.000 1.182 114 Y HN 0.614 nan 8.280 nan 0.000 0.463 115 I N 3.647 124.075 120.570 -0.238 0.000 2.934 115 I HA 0.580 4.723 4.170 -0.045 0.000 0.306 115 I C -1.117 174.830 176.117 -0.283 0.000 1.110 115 I CA -1.256 59.931 61.300 -0.188 0.000 1.019 115 I CB 2.566 40.514 38.000 -0.088 0.000 1.227 115 I HN 0.431 nan 8.210 nan 0.000 0.434 116 I N 3.078 123.578 120.570 -0.117 0.000 2.471 116 I HA 0.108 4.251 4.170 -0.045 0.000 0.286 116 I C 1.188 177.374 176.117 0.116 0.000 1.079 116 I CA 0.117 61.410 61.300 -0.012 0.000 1.398 116 I CB 0.706 38.764 38.000 0.097 0.000 1.403 116 I HN 0.741 nan 8.210 nan 0.000 0.530 117 H N 5.591 124.709 119.070 0.081 0.000 2.363 117 H HA 0.095 4.625 4.556 -0.044 0.000 0.301 117 H C -0.252 174.984 175.328 -0.153 0.000 1.074 117 H CA 1.031 57.102 56.048 0.038 0.000 1.354 117 H CB 0.455 30.366 29.762 0.247 0.000 1.397 117 H HN 0.436 nan 8.280 nan 0.000 0.516 118 F N -1.664 118.435 119.950 0.249 0.000 2.626 118 F HA 0.266 4.767 4.527 -0.043 0.000 0.311 118 F C -1.812 173.994 175.800 0.010 0.000 1.088 118 F CA -2.250 55.771 58.000 0.035 0.000 0.949 118 F CB 1.999 40.860 39.000 -0.231 0.000 1.322 118 F HN -0.128 nan 8.300 nan 0.000 0.461 119 P HA 0.030 nan 4.420 nan 0.000 0.253 119 P C -0.167 176.922 177.300 -0.352 0.000 1.260 119 P CA 0.407 63.242 63.100 -0.441 0.000 0.800 119 P CB -0.201 30.828 31.700 -1.119 0.000 1.162 120 T N -1.919 112.360 114.554 -0.458 0.000 2.770 120 T HA 0.691 5.014 4.350 -0.045 0.000 0.297 120 T C 0.184 174.505 174.700 -0.631 0.000 0.997 120 T CA -0.826 60.718 62.100 -0.926 0.000 0.949 120 T CB 1.354 69.526 68.868 -1.160 0.000 0.941 120 T HN 0.076 nan 8.240 nan 0.000 0.457 121 A N 4.828 127.451 122.820 -0.329 0.000 2.354 121 A HA 0.728 5.020 4.320 -0.045 0.000 0.269 121 A C 0.022 177.551 177.584 -0.092 0.000 1.109 121 A CA -0.813 50.947 52.037 -0.462 0.000 0.800 121 A CB 0.209 19.126 19.000 -0.138 0.000 1.045 121 A HN 0.937 nan 8.150 nan 0.000 0.489 122 L N 2.015 123.139 121.223 -0.164 0.000 2.342 122 L HA 0.411 4.724 4.340 -0.045 0.000 0.271 122 L C 0.167 177.022 176.870 -0.025 0.000 1.008 122 L CA -1.167 53.679 54.840 0.011 0.000 0.818 122 L CB 1.489 43.583 42.059 0.059 0.000 1.296 122 L HN 0.609 nan 8.230 nan 0.000 0.427 123 K N 1.904 122.309 120.400 0.008 0.000 2.484 123 K HA 0.128 4.421 4.320 -0.045 0.000 0.280 123 K C -2.310 174.258 176.600 -0.054 0.000 1.013 123 K CA -1.225 55.049 56.287 -0.021 0.000 1.029 123 K CB 0.201 32.690 32.500 -0.018 0.000 0.902 123 K HN 0.227 nan 8.250 nan 0.000 0.481 124 P HA 0.216 nan 4.420 nan 0.000 0.272 124 P C -0.075 177.173 177.300 -0.088 0.000 1.240 124 P CA -0.137 62.872 63.100 -0.152 0.000 0.791 124 P CB 0.778 32.397 31.700 -0.136 0.000 0.978 125 G N -1.593 107.151 108.800 -0.093 0.000 2.339 125 G HA2 0.071 4.004 3.960 -0.045 0.000 0.381 125 G HA3 0.071 4.004 3.960 -0.045 0.000 0.381 125 G C 0.472 175.380 174.900 0.013 0.000 1.400 125 G CA -0.363 44.725 45.100 -0.021 0.000 1.002 125 G HN 0.282 nan 8.290 nan 0.000 0.633 126 V N -1.375 118.567 119.914 0.046 0.000 2.418 126 V HA -0.120 3.973 4.120 -0.045 0.000 0.258 126 V C 1.171 177.325 176.094 0.100 0.000 1.088 126 V CA 2.299 64.647 62.300 0.080 0.000 1.091 126 V CB -0.931 30.929 31.823 0.062 0.000 0.669 126 V HN 0.653 nan 8.190 nan 0.000 0.461 127 E N -0.284 119.963 120.200 0.078 0.000 2.301 127 E HA 0.387 4.710 4.350 -0.045 0.000 0.275 127 E C 1.148 177.833 176.600 0.141 0.000 1.030 127 E CA -0.307 56.146 56.400 0.088 0.000 0.852 127 E CB 2.063 31.798 29.700 0.059 0.000 1.060 127 E HN 0.307 nan 8.360 nan 0.000 0.401 128 I N 1.297 121.960 120.570 0.155 0.000 2.333 128 I HA -0.032 4.111 4.170 -0.045 0.000 0.246 128 I C 0.976 177.299 176.117 0.343 0.000 1.106 128 I CA 0.964 62.404 61.300 0.234 0.000 1.411 128 I CB 0.151 38.193 38.000 0.071 0.000 1.082 128 I HN 0.285 nan 8.210 nan 0.000 0.420 129 I N 2.591 123.278 120.570 0.195 0.000 2.420 129 I HA 0.278 4.421 4.170 -0.045 0.000 0.282 129 I C -2.501 173.669 176.117 0.088 0.000 1.019 129 I CA -1.850 59.542 61.300 0.154 0.000 1.130 129 I CB 1.553 39.557 38.000 0.006 0.000 1.262 129 I HN -0.182 nan 8.210 nan 0.000 0.454 130 P HA 0.381 nan 4.420 nan 0.000 0.278 130 P C -0.667 176.637 177.300 0.006 0.000 1.238 130 P CA -0.146 62.976 63.100 0.036 0.000 0.794 130 P CB 1.164 32.878 31.700 0.022 0.000 0.955 131 T N -2.220 112.325 114.554 -0.015 0.000 2.840 131 T HA 0.464 4.786 4.350 -0.045 0.000 0.317 131 T C -0.587 174.079 174.700 -0.058 0.000 1.401 131 T CA -0.485 61.587 62.100 -0.046 0.000 1.028 131 T CB 2.017 70.872 68.868 -0.022 0.000 1.317 131 T HN 0.418 nan 8.240 nan 0.000 0.495 132 D N -1.040 119.299 120.400 -0.101 0.000 2.184 132 D HA -0.027 4.586 4.640 -0.045 0.000 0.508 132 D C 0.071 176.235 176.300 -0.228 0.000 0.947 132 D CA -0.136 53.800 54.000 -0.106 0.000 1.032 132 D CB 0.609 41.356 40.800 -0.088 0.000 1.460 132 D HN 0.513 nan 8.370 nan 0.000 0.467 133 E N 2.003 122.038 120.200 -0.274 0.000 3.299 133 E HA -0.103 4.219 4.350 -0.045 0.000 0.294 133 E C -0.576 175.817 176.600 -0.345 0.000 1.160 133 E CA 0.414 56.570 56.400 -0.407 0.000 1.241 133 E CB -2.052 27.479 29.700 -0.282 0.000 1.046 133 E HN 0.447 nan 8.360 nan 0.000 0.460 134 H N -0.468 118.583 119.070 -0.031 0.000 1.866 134 H HA -0.231 4.322 4.556 -0.004 0.000 0.324 134 H C 1.322 176.643 175.328 -0.012 0.000 0.849 134 H CA 0.463 56.500 56.048 -0.018 0.000 1.069 134 H CB -1.268 28.485 29.762 -0.015 0.000 1.560 134 H HN 0.577 nan 8.280 nan 0.000 0.300 135 G N -0.578 108.238 108.800 0.027 0.000 2.201 135 G HA2 -0.267 3.666 3.960 -0.045 0.000 0.212 135 G HA3 -0.267 3.666 3.960 -0.045 0.000 0.212 135 G C 0.198 175.101 174.900 0.005 0.000 0.994 135 G CA -0.023 45.092 45.100 0.026 0.000 0.644 135 G HN 0.571 nan 8.290 nan 0.000 0.508 136 K N 0.822 121.192 120.400 -0.049 0.000 2.118 136 K HA 0.781 5.074 4.320 -0.045 0.000 0.254 136 K C 0.592 177.135 176.600 -0.095 0.000 0.961 136 K CA 0.195 56.443 56.287 -0.064 0.000 0.876 136 K CB 1.711 34.134 32.500 -0.128 0.000 1.077 136 K HN 0.549 nan 8.250 nan 0.000 0.440 137 A N 2.708 125.502 122.820 -0.043 0.000 2.371 137 A HA 0.337 4.629 4.320 -0.045 0.000 0.257 137 A C -0.196 177.200 177.584 -0.313 0.000 1.089 137 A CA -0.353 51.670 52.037 -0.023 0.000 0.794 137 A CB -0.109 19.057 19.000 0.276 0.000 1.029 137 A HN 0.693 nan 8.150 nan 0.000 0.488 138 I N 2.266 122.716 120.570 -0.201 0.000 2.365 138 I HA 0.278 4.421 4.170 -0.045 0.000 0.291 138 I C -0.562 175.493 176.117 -0.104 0.000 1.004 138 I CA -0.181 60.960 61.300 -0.266 0.000 1.311 138 I CB 0.550 38.473 38.000 -0.129 0.000 1.401 138 I HN 0.459 nan 8.210 nan 0.000 0.491 139 F N 3.452 123.349 119.950 -0.088 0.000 2.403 139 F HA 0.541 5.044 4.527 -0.040 0.000 0.326 139 F C 0.203 175.918 175.800 -0.142 0.000 1.099 139 F CA -1.105 56.804 58.000 -0.152 0.000 1.036 139 F CB 0.513 39.287 39.000 -0.378 0.000 1.336 139 F HN 0.353 nan 8.300 nan 0.000 0.497 140 D N -1.496 118.947 120.400 0.073 0.000 2.753 140 D HA 0.364 4.977 4.640 -0.045 0.000 0.224 140 D C -1.436 174.860 176.300 -0.007 0.000 1.213 140 D CA -0.470 53.542 54.000 0.019 0.000 0.833 140 D CB 1.773 42.586 40.800 0.022 0.000 1.607 140 D HN 0.479 nan 8.370 nan 0.000 0.463 141 T N 0.210 114.763 114.554 -0.002 0.000 2.781 141 T HA 0.599 4.921 4.350 -0.045 0.000 0.305 141 T C -0.263 174.461 174.700 0.041 0.000 1.001 141 T CA -0.680 61.425 62.100 0.008 0.000 0.950 141 T CB 0.625 69.486 68.868 -0.011 0.000 0.955 141 T HN 0.127 nan 8.240 nan 0.000 0.471 142 V N 2.625 122.584 119.914 0.075 0.000 2.540 142 V HA 0.340 4.432 4.120 -0.045 0.000 0.302 142 V C -0.099 176.054 176.094 0.099 0.000 1.035 142 V CA -1.044 61.315 62.300 0.097 0.000 0.873 142 V CB 1.834 33.745 31.823 0.148 0.000 0.992 142 V HN 0.894 nan 8.190 nan 0.000 0.428 143 D N 2.918 123.365 120.400 0.079 0.000 2.382 143 D HA 0.155 4.768 4.640 -0.045 0.000 0.259 143 D C 1.093 177.452 176.300 0.098 0.000 1.224 143 D CA 0.253 54.296 54.000 0.072 0.000 0.894 143 D CB 0.772 41.609 40.800 0.062 0.000 1.127 143 D HN 0.466 nan 8.370 nan 0.000 0.487 144 I N 2.841 123.467 120.570 0.093 0.000 2.229 144 I HA -0.444 3.699 4.170 -0.045 0.000 0.250 144 I C 2.155 178.378 176.117 0.178 0.000 1.096 144 I CA 1.151 62.526 61.300 0.124 0.000 1.358 144 I CB 0.005 38.055 38.000 0.083 0.000 1.047 144 I HN 0.615 nan 8.210 nan 0.000 0.422 145 C N -0.005 119.385 119.300 0.151 0.000 2.419 145 C HA -0.100 4.333 4.460 -0.045 0.000 0.281 145 C C 3.028 178.141 174.990 0.205 0.000 1.336 145 C CA 0.714 59.849 59.018 0.195 0.000 1.770 145 C CB -1.461 26.355 27.740 0.127 0.000 1.929 145 C HN 0.623 nan 8.230 nan 0.000 0.509 146 A N 0.593 123.498 122.820 0.142 0.000 1.872 146 A HA -0.120 4.173 4.320 -0.045 0.000 0.214 146 A C 2.198 179.847 177.584 0.110 0.000 1.187 146 A CA 2.262 54.366 52.037 0.111 0.000 0.614 146 A CB -1.207 17.844 19.000 0.085 0.000 0.826 146 A HN 0.508 nan 8.150 nan 0.000 0.442 147 T N -0.983 113.640 114.554 0.116 0.000 2.685 147 T HA -0.251 4.071 4.350 -0.045 0.000 0.268 147 T C 1.591 176.364 174.700 0.121 0.000 1.034 147 T CA 1.465 63.616 62.100 0.085 0.000 1.149 147 T CB -0.430 68.446 68.868 0.012 0.000 0.860 147 T HN 0.668 nan 8.240 nan 0.000 0.449 148 W N 1.888 123.197 121.300 0.015 0.000 2.353 148 W HA -0.137 4.495 4.660 -0.046 0.000 0.319 148 W C 2.194 178.741 176.519 0.046 0.000 1.207 148 W CA 1.330 58.690 57.345 0.025 0.000 1.291 148 W CB -0.310 29.171 29.460 0.035 0.000 1.159 148 W HN 0.366 nan 8.180 nan 0.000 0.478 149 E N 0.276 120.503 120.200 0.044 0.000 2.164 149 E HA -0.292 4.031 4.350 -0.045 0.000 0.206 149 E C 2.171 178.692 176.600 -0.132 0.000 1.032 149 E CA 1.833 58.197 56.400 -0.058 0.000 0.832 149 E CB -0.551 29.169 29.700 0.033 0.000 0.742 149 E HN 0.302 nan 8.360 nan 0.000 0.460 150 A N 0.761 123.530 122.820 -0.085 0.000 1.969 150 A HA -0.154 4.139 4.320 -0.045 0.000 0.218 150 A C 2.122 179.635 177.584 -0.118 0.000 1.169 150 A CA 1.123 53.124 52.037 -0.061 0.000 0.635 150 A CB -0.219 18.779 19.000 -0.002 0.000 0.810 150 A HN 0.117 nan 8.150 nan 0.000 0.445 151 M N -0.523 118.927 119.600 -0.251 0.000 2.099 151 M HA -0.118 4.334 4.480 -0.045 0.000 0.262 151 M C 1.880 177.947 176.300 -0.389 0.000 1.067 151 M CA 1.435 56.529 55.300 -0.342 0.000 1.124 151 M CB -1.421 30.804 32.600 -0.626 0.000 1.353 151 M HN 0.521 nan 8.290 nan 0.000 0.410 152 E N 0.499 120.394 120.200 -0.507 0.000 2.130 152 E HA -0.227 4.095 4.350 -0.045 0.000 0.196 152 E C 1.985 178.560 176.600 -0.041 0.000 0.998 152 E CA 1.379 57.669 56.400 -0.183 0.000 0.806 152 E CB -0.161 29.480 29.700 -0.099 0.000 0.738 152 E HN 0.490 nan 8.360 nan 0.000 0.459 153 K N -0.122 120.235 120.400 -0.071 0.000 2.217 153 K HA -0.063 4.229 4.320 -0.045 0.000 0.202 153 K C 2.148 178.726 176.600 -0.037 0.000 1.051 153 K CA 0.798 57.069 56.287 -0.027 0.000 0.952 153 K CB -0.019 32.466 32.500 -0.025 0.000 0.736 153 K HN 0.176 nan 8.250 nan 0.000 0.453 154 C N 0.933 120.194 119.300 -0.065 0.000 2.453 154 C HA -0.073 4.360 4.460 -0.045 0.000 0.277 154 C C 2.529 177.467 174.990 -0.087 0.000 1.262 154 C CA 0.569 59.545 59.018 -0.070 0.000 1.718 154 C CB -0.419 27.290 27.740 -0.053 0.000 2.031 154 C HN 0.486 nan 8.230 nan 0.000 0.480 155 K N 0.946 121.273 120.400 -0.121 0.000 2.001 155 K HA -0.208 4.084 4.320 -0.045 0.000 0.214 155 K C 1.573 178.117 176.600 -0.094 0.000 1.050 155 K CA 2.127 58.312 56.287 -0.169 0.000 0.934 155 K CB -0.284 31.999 32.500 -0.362 0.000 0.718 155 K HN 0.399 nan 8.250 nan 0.000 0.443 156 D N 0.059 120.455 120.400 -0.007 0.000 2.182 156 D HA -0.158 4.455 4.640 -0.045 0.000 0.201 156 D C 1.617 177.916 176.300 -0.001 0.000 0.986 156 D CA 1.310 55.335 54.000 0.041 0.000 0.847 156 D CB -0.152 40.696 40.800 0.080 0.000 0.942 156 D HN 0.391 nan 8.370 nan 0.000 0.467 157 A N -0.140 122.667 122.820 -0.022 0.000 2.168 157 A HA 0.244 4.537 4.320 -0.045 0.000 0.215 157 A C 1.912 179.471 177.584 -0.042 0.000 1.152 157 A CA 1.523 53.543 52.037 -0.029 0.000 0.716 157 A CB -0.321 18.659 19.000 -0.033 0.000 0.794 157 A HN 0.300 nan 8.150 nan 0.000 0.465 158 G N -1.507 107.256 108.800 -0.061 0.000 2.159 158 G HA2 -0.268 3.664 3.960 -0.045 0.000 0.256 158 G HA3 -0.268 3.664 3.960 -0.045 0.000 0.256 158 G C 0.790 175.642 174.900 -0.080 0.000 0.977 158 G CA 0.512 45.559 45.100 -0.089 0.000 0.652 158 G HN 0.422 nan 8.290 nan 0.000 0.531 159 L N -0.376 120.808 121.223 -0.064 0.000 2.131 159 L HA 0.408 4.721 4.340 -0.045 0.000 0.206 159 L C 1.705 178.548 176.870 -0.045 0.000 1.087 159 L CA 1.392 56.202 54.840 -0.050 0.000 0.767 159 L CB -0.184 41.818 42.059 -0.094 0.000 0.917 159 L HN 0.557 nan 8.230 nan 0.000 0.441 160 A N -0.783 121.988 122.820 -0.081 0.000 2.343 160 A HA 0.387 4.680 4.320 -0.045 0.000 0.308 160 A C 0.518 178.024 177.584 -0.129 0.000 1.092 160 A CA -0.671 51.325 52.037 -0.068 0.000 0.751 160 A CB 1.134 20.109 19.000 -0.041 0.000 1.203 160 A HN -0.096 nan 8.150 nan 0.000 0.452 161 K N 0.778 121.069 120.400 -0.181 0.000 2.097 161 K HA 0.035 4.327 4.320 -0.045 0.000 0.205 161 K C 0.339 176.730 176.600 -0.347 0.000 1.050 161 K CA 1.171 57.237 56.287 -0.369 0.000 0.938 161 K CB -0.066 32.049 32.500 -0.642 0.000 0.718 161 K HN 0.582 nan 8.250 nan 0.000 0.442 162 S N -0.066 115.496 115.700 -0.229 0.000 2.599 162 S HA 0.652 5.095 4.470 -0.045 0.000 0.287 162 S C -0.321 174.265 174.600 -0.023 0.000 1.105 162 S CA -0.947 57.197 58.200 -0.093 0.000 0.899 162 S CB 2.102 65.304 63.200 0.003 0.000 1.100 162 S HN 0.258 nan 8.310 nan 0.000 0.482 163 I N -1.467 119.119 120.570 0.027 0.000 2.769 163 I HA 1.031 5.174 4.170 -0.045 0.000 0.298 163 I C -0.054 176.239 176.117 0.294 0.000 1.128 163 I CA -0.681 60.673 61.300 0.091 0.000 1.031 163 I CB 1.942 39.865 38.000 -0.127 0.000 1.235 163 I HN 0.774 nan 8.210 nan 0.000 0.423 164 G N 3.076 112.049 108.800 0.288 0.000 2.650 164 G HA2 0.700 4.632 3.960 -0.045 0.000 0.310 164 G HA3 0.700 4.632 3.960 -0.045 0.000 0.310 164 G C -1.171 173.740 174.900 0.019 0.000 1.270 164 G CA -0.082 45.123 45.100 0.176 0.000 0.810 164 G HN 1.269 nan 8.290 nan 0.000 0.493 165 V N -3.472 116.304 119.914 -0.231 0.000 3.156 165 V HA 0.975 5.068 4.120 -0.045 0.000 0.310 165 V C -0.478 175.468 176.094 -0.246 0.000 1.234 165 V CA -0.524 61.500 62.300 -0.459 0.000 1.065 165 V CB 1.392 32.399 31.823 -1.360 0.000 1.088 165 V HN 1.531 nan 8.190 nan 0.000 0.451 166 S N 0.066 115.703 115.700 -0.106 0.000 2.562 166 S HA 0.536 4.979 4.470 -0.045 0.000 0.274 166 S C -0.324 174.409 174.600 0.221 0.000 1.160 166 S CA 0.116 58.358 58.200 0.070 0.000 0.933 166 S CB 0.580 63.787 63.200 0.012 0.000 1.100 166 S HN 1.368 nan 8.310 nan 0.000 0.468 167 N N 1.024 119.862 118.700 0.231 0.000 2.776 167 N HA -0.157 4.556 4.740 -0.045 0.000 0.250 167 N C -1.184 174.458 175.510 0.219 0.000 1.112 167 N CA 0.737 53.929 53.050 0.237 0.000 0.733 167 N CB -1.282 37.195 38.487 -0.017 0.000 1.097 167 N HN 0.364 nan 8.380 nan 0.000 0.558 168 F N 1.428 121.355 119.950 -0.038 0.000 2.379 168 F HA 0.383 4.884 4.527 -0.045 0.000 0.332 168 F C 1.229 176.989 175.800 -0.067 0.000 1.096 168 F CA -1.224 56.723 58.000 -0.089 0.000 1.105 168 F CB 0.666 39.614 39.000 -0.087 0.000 1.189 168 F HN 0.072 nan 8.300 nan 0.000 0.515 169 N N 1.269 119.963 118.700 -0.010 0.000 2.448 169 N HA 0.255 4.968 4.740 -0.045 0.000 0.274 169 N C 0.990 176.435 175.510 -0.108 0.000 1.239 169 N CA -0.742 52.281 53.050 -0.045 0.000 0.982 169 N CB 0.320 38.728 38.487 -0.132 0.000 1.199 169 N HN 0.590 nan 8.380 nan 0.000 0.576 170 R N -0.178 120.165 120.500 -0.261 0.000 2.113 170 R HA -0.241 4.072 4.340 -0.045 0.000 0.244 170 R C 1.979 178.022 176.300 -0.428 0.000 1.142 170 R CA 1.891 57.648 56.100 -0.572 0.000 0.953 170 R CB -0.196 29.565 30.300 -0.899 0.000 0.860 170 R HN 0.773 nan 8.270 nan 0.000 0.438 171 R N 0.306 120.616 120.500 -0.318 0.000 2.092 171 R HA -0.133 4.180 4.340 -0.045 0.000 0.231 171 R C 2.159 178.383 176.300 -0.127 0.000 1.119 171 R CA 1.847 57.818 56.100 -0.214 0.000 0.970 171 R CB -0.143 30.036 30.300 -0.202 0.000 0.864 171 R HN 0.457 nan 8.270 nan 0.000 0.440 172 Q N 0.560 120.290 119.800 -0.116 0.000 2.124 172 Q HA -0.114 4.198 4.340 -0.045 0.000 0.202 172 Q C 2.275 178.354 176.000 0.131 0.000 0.977 172 Q CA 1.475 57.252 55.803 -0.044 0.000 0.850 172 Q CB -0.115 28.477 28.738 -0.242 0.000 0.901 172 Q HN 0.373 nan 8.270 nan 0.000 0.429 173 L N 0.779 122.076 121.223 0.123 0.000 2.017 173 L HA -0.191 4.122 4.340 -0.045 0.000 0.208 173 L C 2.397 179.312 176.870 0.074 0.000 1.073 173 L CA 1.007 55.910 54.840 0.104 0.000 0.745 173 L CB -0.427 41.753 42.059 0.202 0.000 0.894 173 L HN 0.248 nan 8.230 nan 0.000 0.432 174 E N -0.313 119.928 120.200 0.068 0.000 2.153 174 E HA -0.209 4.114 4.350 -0.045 0.000 0.194 174 E C 2.281 178.890 176.600 0.015 0.000 0.988 174 E CA 1.015 57.460 56.400 0.075 0.000 0.811 174 E CB -0.112 29.614 29.700 0.043 0.000 0.746 174 E HN 0.445 nan 8.360 nan 0.000 0.466 175 M N 0.060 119.656 119.600 -0.006 0.000 2.073 175 M HA -0.190 4.263 4.480 -0.045 0.000 0.258 175 M C 2.444 178.729 176.300 -0.026 0.000 1.070 175 M CA 1.364 56.656 55.300 -0.012 0.000 1.103 175 M CB -0.708 31.885 32.600 -0.012 0.000 1.321 175 M HN 0.088 nan 8.290 nan 0.000 0.405 176 I N 0.037 120.563 120.570 -0.073 0.000 2.233 176 I HA -0.272 3.871 4.170 -0.045 0.000 0.243 176 I C 2.334 178.367 176.117 -0.141 0.000 1.093 176 I CA 0.823 62.011 61.300 -0.187 0.000 1.380 176 I CB -0.389 37.307 38.000 -0.507 0.000 1.067 176 I HN 0.202 nan 8.210 nan 0.000 0.413 177 L N 0.275 121.431 121.223 -0.111 0.000 2.137 177 L HA -0.282 4.031 4.340 -0.045 0.000 0.213 177 L C 1.581 178.440 176.870 -0.019 0.000 1.085 177 L CA 1.797 56.603 54.840 -0.057 0.000 0.760 177 L CB -0.718 41.334 42.059 -0.012 0.000 0.893 177 L HN 0.415 nan 8.230 nan 0.000 0.434 178 N N -0.920 117.775 118.700 -0.009 0.000 2.299 178 N HA -0.013 4.700 4.740 -0.045 0.000 0.187 178 N C 0.453 175.968 175.510 0.010 0.000 1.099 178 N CA -0.217 52.836 53.050 0.005 0.000 0.867 178 N CB 0.415 38.907 38.487 0.008 0.000 0.974 178 N HN 0.144 nan 8.380 nan 0.000 0.477 179 K N 3.219 123.627 120.400 0.012 0.000 2.453 179 K HA 0.057 4.350 4.320 -0.045 0.000 0.280 179 K C -2.321 174.301 176.600 0.036 0.000 1.045 179 K CA -1.367 54.940 56.287 0.033 0.000 1.059 179 K CB 0.457 32.991 32.500 0.057 0.000 0.901 179 K HN -0.089 nan 8.250 nan 0.000 0.475 180 P HA -0.077 nan 4.420 nan 0.000 0.260 180 P C 0.355 177.673 177.300 0.031 0.000 1.172 180 P CA 0.951 64.066 63.100 0.025 0.000 0.760 180 P CB 0.322 32.035 31.700 0.022 0.000 0.773 181 G N 1.891 110.702 108.800 0.019 0.000 2.160 181 G HA2 -0.287 3.646 3.960 -0.045 0.000 0.251 181 G HA3 -0.287 3.646 3.960 -0.045 0.000 0.251 181 G C -0.025 174.887 174.900 0.020 0.000 1.008 181 G CA -0.135 44.972 45.100 0.012 0.000 0.724 181 G HN 0.619 nan 8.290 nan 0.000 0.514 182 L N 0.234 121.480 121.223 0.038 0.000 2.628 182 L HA 0.416 4.729 4.340 -0.045 0.000 0.274 182 L C 1.528 178.406 176.870 0.014 0.000 1.209 182 L CA 1.639 56.522 54.840 0.072 0.000 0.930 182 L CB 0.583 42.686 42.059 0.072 0.000 1.183 182 L HN 0.376 nan 8.230 nan 0.000 0.492 183 K N 4.164 124.554 120.400 -0.016 0.000 2.141 183 K HA 0.078 4.370 4.320 -0.045 0.000 0.202 183 K C -0.546 175.862 176.600 -0.320 0.000 1.045 183 K CA 0.518 56.653 56.287 -0.254 0.000 0.971 183 K CB 0.147 32.406 32.500 -0.401 0.000 0.795 183 K HN 0.514 nan 8.250 nan 0.000 0.459 184 Y N 1.726 122.155 120.300 0.215 0.000 2.350 184 Y HA 0.370 4.893 4.550 -0.046 0.000 0.338 184 Y C -0.751 175.381 175.900 0.386 0.000 0.961 184 Y CA -1.208 57.040 58.100 0.247 0.000 1.100 184 Y CB 1.769 40.347 38.460 0.197 0.000 1.179 184 Y HN -0.153 nan 8.280 nan 0.000 0.454 185 K N 4.753 125.377 120.400 0.373 0.000 2.237 185 K HA 0.275 4.568 4.320 -0.045 0.000 0.270 185 K C -2.530 174.211 176.600 0.236 0.000 1.015 185 K CA -1.742 54.659 56.287 0.190 0.000 0.949 185 K CB 0.221 32.758 32.500 0.061 0.000 0.976 185 K HN 0.315 nan 8.250 nan 0.000 0.472 186 P HA -0.074 nan 4.420 nan 0.000 0.267 186 P C 0.795 178.103 177.300 0.013 0.000 1.205 186 P CA -0.043 63.038 63.100 -0.033 0.000 0.765 186 P CB 0.723 32.136 31.700 -0.478 0.000 0.828 187 V N 1.631 121.593 119.914 0.079 0.000 3.041 187 V HA -0.005 4.087 4.120 -0.045 0.000 0.260 187 V C 0.804 176.899 176.094 0.001 0.000 1.105 187 V CA 1.021 63.344 62.300 0.039 0.000 1.125 187 V CB -1.136 30.724 31.823 0.061 0.000 0.730 187 V HN 0.725 nan 8.190 nan 0.000 0.479 188 C N -0.742 118.553 119.300 -0.009 0.000 3.241 188 C HA 0.770 5.203 4.460 -0.045 0.000 0.312 188 C C -0.829 174.127 174.990 -0.056 0.000 1.350 188 C CA -0.821 58.186 59.018 -0.020 0.000 1.415 188 C CB 1.014 28.761 27.740 0.011 0.000 1.770 188 C HN 0.381 nan 8.230 nan 0.000 0.466 189 N N 1.345 120.025 118.700 -0.032 0.000 2.524 189 N HA 0.308 5.021 4.740 -0.045 0.000 0.261 189 N C -1.007 174.521 175.510 0.030 0.000 0.998 189 N CA 0.097 53.129 53.050 -0.031 0.000 0.915 189 N CB 1.470 39.958 38.487 0.002 0.000 1.187 189 N HN 0.929 nan 8.380 nan 0.000 0.507 190 Q N 2.844 122.679 119.800 0.059 0.000 2.288 190 Q HA 0.512 4.825 4.340 -0.045 0.000 0.258 190 Q C -0.748 175.376 176.000 0.206 0.000 0.957 190 Q CA -0.476 55.412 55.803 0.141 0.000 0.919 190 Q CB 0.648 29.486 28.738 0.167 0.000 1.185 190 Q HN 0.460 nan 8.270 nan 0.000 0.408 191 V N 0.249 120.225 119.914 0.102 0.000 3.147 191 V HA 0.436 4.529 4.120 -0.045 0.000 0.306 191 V C -0.611 174.989 176.094 -0.823 0.000 1.209 191 V CA -1.275 60.972 62.300 -0.089 0.000 1.023 191 V CB 1.683 33.489 31.823 -0.027 0.000 1.059 191 V HN 0.911 nan 8.190 nan 0.000 0.435 192 E N 0.458 119.705 120.200 -1.589 0.000 2.652 192 E HA 0.181 4.504 4.350 -0.045 0.000 0.255 192 E C -0.936 175.336 176.600 -0.547 0.000 0.952 192 E CA 0.386 56.086 56.400 -1.166 0.000 0.947 192 E CB 0.355 29.684 29.700 -0.619 0.000 0.912 192 E HN 0.902 nan 8.360 nan 0.000 0.489 193 C N 6.832 125.892 119.300 -0.401 0.000 2.642 193 C HA 0.561 4.993 4.460 -0.045 0.000 0.344 193 C C -1.335 173.549 174.990 -0.177 0.000 1.110 193 C CA -0.309 58.522 59.018 -0.313 0.000 1.298 193 C CB 0.727 28.365 27.740 -0.170 0.000 1.827 193 C HN 0.973 nan 8.230 nan 0.000 0.467 194 H N 2.100 121.214 119.070 0.073 0.000 2.921 194 H HA 0.253 4.782 4.556 -0.046 0.000 0.287 194 H C -2.965 172.413 175.328 0.084 0.000 1.434 194 H CA -1.048 55.054 56.048 0.091 0.000 1.178 194 H CB 0.564 30.376 29.762 0.083 0.000 1.836 194 H HN 0.107 nan 8.280 nan 0.000 0.495 195 P HA -0.063 nan 4.420 nan 0.000 0.228 195 P C 0.563 177.941 177.300 0.130 0.000 1.151 195 P CA 1.131 64.205 63.100 -0.044 0.000 0.770 195 P CB -0.145 31.318 31.700 -0.395 0.000 0.786 196 Y N -1.498 119.090 120.300 0.480 0.000 2.523 196 Y HA 0.295 4.818 4.550 -0.045 0.000 0.279 196 Y C 1.079 177.159 175.900 0.301 0.000 1.139 196 Y CA -0.173 58.146 58.100 0.365 0.000 1.296 196 Y CB -0.110 38.511 38.460 0.269 0.000 1.045 196 Y HN -0.133 nan 8.280 nan 0.000 0.538 197 L N 1.308 122.688 121.223 0.261 0.000 2.490 197 L HA 0.297 4.610 4.340 -0.045 0.000 0.261 197 L C 0.147 176.922 176.870 -0.159 0.000 1.232 197 L CA -0.254 54.551 54.840 -0.059 0.000 0.892 197 L CB 0.115 42.008 42.059 -0.277 0.000 1.085 197 L HN 0.054 nan 8.230 nan 0.000 0.491 198 N N 0.427 119.125 118.700 -0.002 0.000 2.461 198 N HA -0.034 4.678 4.740 -0.045 0.000 0.188 198 N C 0.135 175.620 175.510 -0.042 0.000 1.134 198 N CA 0.194 53.264 53.050 0.035 0.000 0.878 198 N CB -0.013 38.582 38.487 0.180 0.000 0.972 198 N HN 0.512 nan 8.380 nan 0.000 0.456 199 Q N -1.313 118.443 119.800 -0.073 0.000 2.457 199 Q HA -0.166 4.147 4.340 -0.045 0.000 0.283 199 Q C 1.053 177.001 176.000 -0.087 0.000 1.234 199 Q CA 0.880 56.635 55.803 -0.081 0.000 0.877 199 Q CB -2.185 26.498 28.738 -0.091 0.000 1.250 199 Q HN 0.679 nan 8.270 nan 0.000 0.481 200 G N 0.829 109.578 108.800 -0.085 0.000 2.459 200 G HA2 -0.284 3.649 3.960 -0.045 0.000 0.217 200 G HA3 -0.284 3.649 3.960 -0.045 0.000 0.217 200 G C 1.416 176.219 174.900 -0.162 0.000 1.183 200 G CA 1.105 46.146 45.100 -0.098 0.000 0.776 200 G HN 0.426 nan 8.290 nan 0.000 0.552 201 K N -0.454 119.774 120.400 -0.287 0.000 2.057 201 K HA 0.019 4.311 4.320 -0.045 0.000 0.207 201 K C 2.348 178.644 176.600 -0.508 0.000 1.049 201 K CA 0.902 56.844 56.287 -0.576 0.000 0.931 201 K CB -0.325 31.466 32.500 -1.182 0.000 0.714 201 K HN 0.233 nan 8.250 nan 0.000 0.440 202 L N 1.223 122.273 121.223 -0.289 0.000 2.191 202 L HA -0.101 4.212 4.340 -0.045 0.000 0.212 202 L C 1.931 178.852 176.870 0.086 0.000 1.103 202 L CA 1.172 56.051 54.840 0.066 0.000 0.769 202 L CB -0.377 41.756 42.059 0.124 0.000 0.908 202 L HN 0.103 nan 8.230 nan 0.000 0.438 203 L N -0.234 120.978 121.223 -0.018 0.000 2.005 203 L HA -0.204 4.108 4.340 -0.045 0.000 0.207 203 L C 2.500 179.364 176.870 -0.010 0.000 1.072 203 L CA 2.097 56.925 54.840 -0.021 0.000 0.744 203 L CB -0.816 41.204 42.059 -0.066 0.000 0.895 203 L HN 0.493 nan 8.230 nan 0.000 0.433 204 E N -1.257 118.927 120.200 -0.026 0.000 2.070 204 E HA -0.326 3.997 4.350 -0.045 0.000 0.197 204 E C 2.202 178.820 176.600 0.030 0.000 1.004 204 E CA 1.849 58.238 56.400 -0.018 0.000 0.805 204 E CB -0.408 29.271 29.700 -0.034 0.000 0.744 204 E HN 0.506 nan 8.360 nan 0.000 0.451 205 F N 0.866 120.800 119.950 -0.026 0.000 2.102 205 F HA -0.218 4.282 4.527 -0.045 0.000 0.298 205 F C 2.319 178.125 175.800 0.010 0.000 1.105 205 F CA 1.596 59.616 58.000 0.033 0.000 1.239 205 F CB -0.606 38.476 39.000 0.137 0.000 0.991 205 F HN 0.158 nan 8.300 nan 0.000 0.474 206 C N 1.236 120.578 119.300 0.070 0.000 2.413 206 C HA -0.194 4.238 4.460 -0.045 0.000 0.276 206 C C 2.735 177.627 174.990 -0.163 0.000 1.248 206 C CA 1.419 60.401 59.018 -0.060 0.000 1.742 206 C CB -1.193 26.568 27.740 0.034 0.000 2.017 206 C HN 0.470 nan 8.230 nan 0.000 0.481 207 K N 1.400 121.732 120.400 -0.113 0.000 2.026 207 K HA -0.161 4.132 4.320 -0.045 0.000 0.208 207 K C 2.249 178.759 176.600 -0.149 0.000 1.048 207 K CA 1.953 58.173 56.287 -0.111 0.000 0.929 207 K CB -0.430 32.022 32.500 -0.079 0.000 0.713 207 K HN 0.650 nan 8.250 nan 0.000 0.439 208 S N 0.999 116.589 115.700 -0.183 0.000 2.440 208 S HA -0.113 4.330 4.470 -0.045 0.000 0.240 208 S C 1.518 175.970 174.600 -0.246 0.000 1.014 208 S CA 1.136 59.221 58.200 -0.191 0.000 0.980 208 S CB -0.034 63.052 63.200 -0.189 0.000 0.775 208 S HN 0.114 nan 8.310 nan 0.000 0.499 209 K N 0.473 120.666 120.400 -0.344 0.000 2.358 209 K HA 0.298 4.590 4.320 -0.045 0.000 0.197 209 K C 1.268 177.755 176.600 -0.188 0.000 1.025 209 K CA 0.558 56.655 56.287 -0.317 0.000 1.104 209 K CB 0.086 32.286 32.500 -0.501 0.000 0.855 209 K HN 0.571 nan 8.250 nan 0.000 0.531 210 G N 2.035 110.743 108.800 -0.153 0.000 2.143 210 G HA2 -0.251 3.682 3.960 -0.045 0.000 0.248 210 G HA3 -0.251 3.682 3.960 -0.045 0.000 0.248 210 G C 0.069 174.915 174.900 -0.090 0.000 0.991 210 G CA -0.056 44.982 45.100 -0.103 0.000 0.689 210 G HN 0.280 nan 8.290 nan 0.000 0.522 211 I N 0.949 121.458 120.570 -0.102 0.000 2.331 211 I HA 0.341 4.484 4.170 -0.045 0.000 0.292 211 I C 0.858 176.944 176.117 -0.052 0.000 0.998 211 I CA -1.072 60.184 61.300 -0.072 0.000 1.267 211 I CB 1.705 39.663 38.000 -0.070 0.000 1.386 211 I HN -0.118 nan 8.210 nan 0.000 0.476 212 V N 7.400 127.290 119.914 -0.041 0.000 2.508 212 V HA 0.082 4.175 4.120 -0.045 0.000 0.281 212 V C 0.152 176.237 176.094 -0.014 0.000 1.041 212 V CA -0.285 61.997 62.300 -0.031 0.000 1.016 212 V CB 1.234 33.038 31.823 -0.032 0.000 0.984 212 V HN 0.473 nan 8.190 nan 0.000 0.478 213 L N 6.547 127.763 121.223 -0.013 0.000 2.265 213 L HA 0.528 4.841 4.340 -0.045 0.000 0.288 213 L C -0.526 176.348 176.870 0.007 0.000 1.058 213 L CA -0.082 54.757 54.840 -0.002 0.000 0.809 213 L CB 1.223 43.273 42.059 -0.015 0.000 1.179 213 L HN 0.459 nan 8.230 nan 0.000 0.429 214 V N 5.170 125.104 119.914 0.035 0.000 2.417 214 V HA 0.640 4.733 4.120 -0.045 0.000 0.291 214 V C 0.234 176.372 176.094 0.073 0.000 1.024 214 V CA -0.523 61.820 62.300 0.072 0.000 0.861 214 V CB 1.440 33.336 31.823 0.123 0.000 0.985 214 V HN 0.866 nan 8.190 nan 0.000 0.436 215 A N 5.325 128.177 122.820 0.053 0.000 2.292 215 A HA 0.832 5.125 4.320 -0.045 0.000 0.319 215 A C -0.790 176.854 177.584 0.101 0.000 1.206 215 A CA -0.444 51.596 52.037 0.006 0.000 0.835 215 A CB 0.563 19.548 19.000 -0.025 0.000 1.164 215 A HN 0.970 nan 8.150 nan 0.000 0.505 216 Y N 0.159 120.497 120.300 0.062 0.000 2.568 216 Y HA 0.617 5.139 4.550 -0.046 0.000 0.327 216 Y C 0.678 176.637 175.900 0.099 0.000 1.163 216 Y CA -1.049 57.094 58.100 0.072 0.000 1.219 216 Y CB 0.716 39.229 38.460 0.089 0.000 1.308 216 Y HN 0.762 nan 8.280 nan 0.000 0.503 217 S N -0.833 115.087 115.700 0.367 0.000 3.477 217 S HA -0.279 4.164 4.470 -0.045 0.000 0.357 217 S C 1.040 175.745 174.600 0.175 0.000 1.083 217 S CA 0.718 59.048 58.200 0.217 0.000 1.042 217 S CB -1.661 61.733 63.200 0.324 0.000 0.911 217 S HN 1.143 nan 8.310 nan 0.000 0.490 218 A N -0.219 122.674 122.820 0.122 0.000 2.119 218 A HA 0.192 4.485 4.320 -0.045 0.000 0.217 218 A C 1.573 179.193 177.584 0.060 0.000 1.153 218 A CA 1.116 53.222 52.037 0.116 0.000 0.692 218 A CB -0.191 18.857 19.000 0.078 0.000 0.799 218 A HN 0.643 nan 8.150 nan 0.000 0.458 219 L N -1.980 119.232 121.223 -0.019 0.000 2.640 219 L HA 0.334 4.646 4.340 -0.045 0.000 0.230 219 L C 1.415 178.176 176.870 -0.181 0.000 1.123 219 L CA 0.526 55.316 54.840 -0.085 0.000 0.900 219 L CB 0.233 42.233 42.059 -0.098 0.000 1.146 219 L HN 0.492 nan 8.230 nan 0.000 0.484 220 G N 0.049 108.694 108.800 -0.258 0.000 2.192 220 G HA2 -0.227 3.705 3.960 -0.045 0.000 0.193 220 G HA3 -0.227 3.705 3.960 -0.045 0.000 0.193 220 G C 0.246 174.586 174.900 -0.934 0.000 0.999 220 G CA 0.304 45.042 45.100 -0.604 0.000 0.659 220 G HN 0.605 nan 8.290 nan 0.000 0.503 221 S N -2.131 113.284 115.700 -0.475 0.000 3.859 221 S HA -0.260 4.183 4.470 -0.045 0.000 0.678 221 S C 0.527 174.954 174.600 -0.290 0.000 1.658 221 S CA 1.443 59.466 58.200 -0.295 0.000 1.761 221 S CB -1.132 61.924 63.200 -0.239 0.000 0.350 221 S HN 1.378 nan 8.310 nan 0.000 1.312 222 H N 1.396 120.436 119.070 -0.049 0.000 2.546 222 H HA 0.263 4.792 4.556 -0.045 0.000 0.277 222 H C 1.310 176.642 175.328 0.007 0.000 1.004 222 H CA 1.040 57.077 56.048 -0.019 0.000 1.231 222 H CB -0.176 29.612 29.762 0.043 0.000 1.382 222 H HN 0.659 nan 8.280 nan 0.000 0.580 223 R N 1.060 121.631 120.500 0.118 0.000 3.209 223 R HA -0.179 4.134 4.340 -0.045 0.000 0.252 223 R C -0.766 175.648 176.300 0.190 0.000 0.958 223 R CA 0.391 56.594 56.100 0.172 0.000 0.651 223 R CB -2.027 28.349 30.300 0.128 0.000 1.142 223 R HN 0.577 nan 8.270 nan 0.000 0.441 224 E N 1.265 121.592 120.200 0.212 0.000 2.790 224 E HA 0.376 4.699 4.350 -0.045 0.000 0.256 224 E C -0.940 175.769 176.600 0.182 0.000 1.246 224 E CA -1.417 55.092 56.400 0.183 0.000 1.041 224 E CB 0.193 30.002 29.700 0.182 0.000 1.272 224 E HN 0.158 nan 8.360 nan 0.000 0.603 232 A N 4.606 127.414 122.820 -0.019 0.000 2.520 232 A HA 0.561 4.854 4.320 -0.045 0.000 0.245 232 A C -1.582 175.831 177.584 -0.285 0.000 1.072 232 A CA -0.668 51.211 52.037 -0.263 0.000 0.761 232 A CB -0.572 18.542 19.000 0.191 0.000 1.004 232 A HN 0.415 nan 8.150 nan 0.000 0.499 233 P HA 0.081 nan 4.420 nan 0.000 0.269 233 P C -0.581 176.721 177.300 0.003 0.000 1.211 233 P CA 0.009 62.922 63.100 -0.311 0.000 0.781 233 P CB 0.383 31.706 31.700 -0.627 0.000 0.877 234 V N 3.561 123.519 119.914 0.073 0.000 2.304 234 V HA 0.011 4.104 4.120 -0.045 0.000 0.269 234 V C 1.863 178.055 176.094 0.163 0.000 1.036 234 V CA -0.361 62.010 62.300 0.117 0.000 0.840 234 V CB 0.245 32.095 31.823 0.046 0.000 1.036 234 V HN 0.490 nan 8.190 nan 0.000 0.466 235 L N 5.502 126.843 121.223 0.197 0.000 1.991 235 L HA -0.199 4.114 4.340 -0.045 0.000 0.221 235 L C 1.967 178.801 176.870 -0.060 0.000 1.079 235 L CA 2.252 57.094 54.840 0.002 0.000 0.778 235 L CB -0.275 41.679 42.059 -0.176 0.000 0.893 235 L HN 0.626 nan 8.230 nan 0.000 0.437 236 L N -0.422 120.768 121.223 -0.055 0.000 2.549 236 L HA -0.082 4.231 4.340 -0.045 0.000 0.229 236 L C 1.549 178.403 176.870 -0.027 0.000 1.158 236 L CA 0.542 55.352 54.840 -0.051 0.000 0.842 236 L CB -0.715 41.312 42.059 -0.053 0.000 0.952 236 L HN 0.441 nan 8.230 nan 0.000 0.452 237 E N -0.712 119.485 120.200 -0.004 0.000 2.476 237 E HA 0.036 4.359 4.350 -0.045 0.000 0.196 237 E C 0.066 176.675 176.600 0.016 0.000 1.029 237 E CA -0.208 56.194 56.400 0.003 0.000 0.896 237 E CB 0.209 29.913 29.700 0.007 0.000 1.012 237 E HN 0.291 nan 8.360 nan 0.000 0.475 238 D N 2.688 123.102 120.400 0.024 0.000 2.472 238 D HA -0.015 4.598 4.640 -0.045 0.000 0.248 238 D C -1.547 174.761 176.300 0.013 0.000 1.174 238 D CA -1.634 52.393 54.000 0.045 0.000 0.883 238 D CB 1.500 42.328 40.800 0.047 0.000 1.149 238 D HN -0.139 nan 8.370 nan 0.000 0.488 239 P HA -0.186 nan 4.420 nan 0.000 0.217 239 P C 1.475 178.774 177.300 -0.002 0.000 1.151 239 P CA 0.564 63.666 63.100 0.004 0.000 0.849 239 P CB 0.192 31.896 31.700 0.006 0.000 0.787 240 L N -0.989 120.234 121.223 0.001 0.000 2.072 240 L HA -0.033 4.280 4.340 -0.045 0.000 0.205 240 L C 2.184 179.041 176.870 -0.020 0.000 1.079 240 L CA 1.591 56.426 54.840 -0.008 0.000 0.752 240 L CB -1.220 40.835 42.059 -0.007 0.000 0.906 240 L HN -0.131 nan 8.230 nan 0.000 0.436 241 I N -0.394 120.154 120.570 -0.037 0.000 2.361 241 I HA -0.199 3.943 4.170 -0.045 0.000 0.251 241 I C 2.372 178.475 176.117 -0.023 0.000 1.133 241 I CA 1.115 62.386 61.300 -0.047 0.000 1.413 241 I CB -0.893 37.056 38.000 -0.086 0.000 1.073 241 I HN 0.431 nan 8.210 nan 0.000 0.424 242 G N 0.560 109.348 108.800 -0.020 0.000 2.433 242 G HA2 -0.247 3.686 3.960 -0.045 0.000 0.216 242 G HA3 -0.247 3.686 3.960 -0.045 0.000 0.216 242 G C 1.873 176.765 174.900 -0.015 0.000 1.186 242 G CA 0.831 45.921 45.100 -0.017 0.000 0.779 242 G HN 0.471 nan 8.290 nan 0.000 0.543 243 A N 0.978 123.791 122.820 -0.013 0.000 1.859 243 A HA -0.121 4.172 4.320 -0.045 0.000 0.218 243 A C 2.476 180.055 177.584 -0.009 0.000 1.209 243 A CA 1.835 53.863 52.037 -0.015 0.000 0.639 243 A CB -0.801 18.191 19.000 -0.012 0.000 0.835 243 A HN 0.359 nan 8.150 nan 0.000 0.450 244 L N -1.008 120.225 121.223 0.016 0.000 2.043 244 L HA -0.269 4.044 4.340 -0.045 0.000 0.212 244 L C 3.136 180.063 176.870 0.095 0.000 1.075 244 L CA 1.248 56.135 54.840 0.078 0.000 0.752 244 L CB -0.804 41.321 42.059 0.110 0.000 0.891 244 L HN 0.511 nan 8.230 nan 0.000 0.432 245 A N 0.260 123.100 122.820 0.035 0.000 1.917 245 A HA -0.274 4.019 4.320 -0.045 0.000 0.219 245 A C 2.293 179.861 177.584 -0.027 0.000 1.182 245 A CA 2.195 54.230 52.037 -0.002 0.000 0.633 245 A CB -0.387 18.595 19.000 -0.029 0.000 0.819 245 A HN 0.274 nan 8.150 nan 0.000 0.448 246 K N -0.181 120.199 120.400 -0.033 0.000 2.103 246 K HA -0.050 4.242 4.320 -0.045 0.000 0.204 246 K C 2.085 178.634 176.600 -0.084 0.000 1.052 246 K CA 1.338 57.593 56.287 -0.053 0.000 0.945 246 K CB -0.156 32.318 32.500 -0.044 0.000 0.722 246 K HN 0.515 nan 8.250 nan 0.000 0.443 247 K N 0.370 120.701 120.400 -0.116 0.000 2.113 247 K HA -0.204 4.089 4.320 -0.045 0.000 0.208 247 K C 0.842 177.226 176.600 -0.361 0.000 1.047 247 K CA 1.522 57.661 56.287 -0.247 0.000 0.928 247 K CB -0.034 32.282 32.500 -0.307 0.000 0.716 247 K HN 0.385 nan 8.250 nan 0.000 0.446 248 H N 0.084 119.110 119.070 -0.073 0.000 2.549 248 H HA 0.110 4.639 4.556 -0.045 0.000 0.279 248 H C -0.080 175.140 175.328 -0.179 0.000 1.018 248 H CA 0.086 56.067 56.048 -0.111 0.000 1.175 248 H CB 0.542 30.225 29.762 -0.131 0.000 1.485 248 H HN 0.263 nan 8.280 nan 0.000 0.543 249 Q N 1.124 120.877 119.800 -0.077 0.000 2.439 249 Q HA -0.198 4.115 4.340 -0.045 0.000 0.325 249 Q C -0.006 175.893 176.000 -0.168 0.000 1.372 249 Q CA 0.514 56.258 55.803 -0.098 0.000 0.909 249 Q CB -0.468 28.227 28.738 -0.073 0.000 1.167 249 Q HN 0.450 nan 8.270 nan 0.000 0.418 250 Q N -0.784 118.885 119.800 -0.217 0.000 3.184 250 Q HA 0.599 4.912 4.340 -0.045 0.000 0.236 250 Q C 0.597 176.497 176.000 -0.166 0.000 1.038 250 Q CA 0.212 55.824 55.803 -0.317 0.000 0.857 250 Q CB 0.827 29.145 28.738 -0.701 0.000 1.957 250 Q HN 0.373 nan 8.270 nan 0.000 0.453 251 T N -3.283 111.190 114.554 -0.134 0.000 2.940 251 T HA 0.400 4.723 4.350 -0.045 0.000 0.288 251 T C -2.123 172.550 174.700 -0.044 0.000 1.045 251 T CA -1.889 60.172 62.100 -0.066 0.000 1.018 251 T CB 1.388 70.234 68.868 -0.037 0.000 1.151 251 T HN 0.054 nan 8.240 nan 0.000 0.529 252 P HA -0.154 nan 4.420 nan 0.000 0.216 252 P C 1.660 178.954 177.300 -0.011 0.000 1.157 252 P CA 2.071 65.157 63.100 -0.024 0.000 0.880 252 P CB -0.323 31.358 31.700 -0.031 0.000 0.791 253 A N -1.163 121.654 122.820 -0.006 0.000 1.898 253 A HA -0.158 4.135 4.320 -0.045 0.000 0.216 253 A C 2.248 179.857 177.584 0.041 0.000 1.181 253 A CA 1.415 53.456 52.037 0.005 0.000 0.620 253 A CB -1.597 17.408 19.000 0.007 0.000 0.819 253 A HN 0.110 nan 8.150 nan 0.000 0.442 254 L N -0.279 120.980 121.223 0.060 0.000 2.046 254 L HA -0.176 4.137 4.340 -0.045 0.000 0.208 254 L C 2.400 179.431 176.870 0.269 0.000 1.077 254 L CA 0.708 55.642 54.840 0.157 0.000 0.747 254 L CB -0.481 41.656 42.059 0.130 0.000 0.896 254 L HN 0.303 nan 8.230 nan 0.000 0.432 255 I N 0.381 121.064 120.570 0.188 0.000 2.163 255 I HA -0.295 3.848 4.170 -0.045 0.000 0.243 255 I C 2.848 179.035 176.117 0.117 0.000 1.085 255 I CA 1.822 63.235 61.300 0.189 0.000 1.347 255 I CB -1.618 36.430 38.000 0.080 0.000 1.044 255 I HN 0.196 nan 8.210 nan 0.000 0.408 256 A N 0.706 123.560 122.820 0.057 0.000 1.902 256 A HA -0.149 4.144 4.320 -0.045 0.000 0.217 256 A C 2.441 180.081 177.584 0.093 0.000 1.181 256 A CA 1.264 53.333 52.037 0.053 0.000 0.623 256 A CB -0.801 18.200 19.000 0.001 0.000 0.818 256 A HN 0.399 nan 8.150 nan 0.000 0.443 257 L N -1.433 119.822 121.223 0.054 0.000 2.056 257 L HA -0.164 4.149 4.340 -0.045 0.000 0.207 257 L C 2.798 179.636 176.870 -0.054 0.000 1.078 257 L CA 1.734 56.575 54.840 0.003 0.000 0.749 257 L CB -0.412 41.635 42.059 -0.020 0.000 0.901 257 L HN 0.367 nan 8.230 nan 0.000 0.433 258 R N -0.440 120.023 120.500 -0.061 0.000 2.096 258 R HA -0.241 4.071 4.340 -0.045 0.000 0.235 258 R C 2.259 178.504 176.300 -0.091 0.000 1.127 258 R CA 1.450 57.426 56.100 -0.206 0.000 0.968 258 R CB -0.784 29.272 30.300 -0.408 0.000 0.861 258 R HN 0.320 nan 8.270 nan 0.000 0.440 259 Y N 0.762 120.997 120.300 -0.108 0.000 2.165 259 Y HA -0.249 4.274 4.550 -0.046 0.000 0.286 259 Y C 1.765 177.616 175.900 -0.081 0.000 1.155 259 Y CA 1.881 59.933 58.100 -0.080 0.000 1.164 259 Y CB -0.110 38.322 38.460 -0.047 0.000 0.978 259 Y HN 0.125 nan 8.280 nan 0.000 0.513 260 Q N 0.147 119.883 119.800 -0.106 0.000 2.119 260 Q HA -0.105 4.207 4.340 -0.045 0.000 0.201 260 Q C 2.493 178.380 176.000 -0.188 0.000 0.972 260 Q CA 1.432 57.114 55.803 -0.202 0.000 0.847 260 Q CB -0.515 28.178 28.738 -0.075 0.000 0.903 260 Q HN 0.549 nan 8.270 nan 0.000 0.433 261 L N 0.462 121.588 121.223 -0.162 0.000 2.141 261 L HA -0.157 4.156 4.340 -0.045 0.000 0.209 261 L C 2.067 178.850 176.870 -0.144 0.000 1.094 261 L CA 1.022 55.773 54.840 -0.148 0.000 0.763 261 L CB -0.268 41.670 42.059 -0.201 0.000 0.908 261 L HN 0.272 nan 8.230 nan 0.000 0.437 262 Q N -0.227 119.469 119.800 -0.173 0.000 2.482 262 Q HA -0.056 4.257 4.340 -0.045 0.000 0.209 262 Q C 1.226 177.129 176.000 -0.162 0.000 0.961 262 Q CA 0.380 56.092 55.803 -0.151 0.000 0.945 262 Q CB 0.236 28.891 28.738 -0.139 0.000 1.012 262 Q HN 0.433 nan 8.270 nan 0.000 0.515 263 R N -0.878 119.498 120.500 -0.206 0.000 2.468 263 R HA 0.154 4.467 4.340 -0.045 0.000 0.280 263 R C 0.782 177.001 176.300 -0.135 0.000 0.963 263 R CA 0.354 56.334 56.100 -0.199 0.000 1.083 263 R CB 0.746 30.860 30.300 -0.310 0.000 1.200 263 R HN 0.227 nan 8.270 nan 0.000 0.541 264 G N 1.670 110.408 108.800 -0.104 0.000 2.203 264 G HA2 -0.302 3.631 3.960 -0.045 0.000 0.263 264 G HA3 -0.302 3.631 3.960 -0.045 0.000 0.263 264 G C 0.176 175.037 174.900 -0.066 0.000 1.012 264 G CA 0.162 45.220 45.100 -0.070 0.000 0.749 264 G HN 0.285 nan 8.290 nan 0.000 0.512 265 I N 0.229 120.748 120.570 -0.086 0.000 2.472 265 I HA 0.329 4.471 4.170 -0.045 0.000 0.290 265 I C 0.843 176.942 176.117 -0.029 0.000 1.016 265 I CA -0.823 60.439 61.300 -0.064 0.000 1.348 265 I CB 1.621 39.566 38.000 -0.092 0.000 1.417 265 I HN -0.115 nan 8.210 nan 0.000 0.521 266 V N 7.263 127.180 119.914 0.006 0.000 2.432 266 V HA 0.192 4.285 4.120 -0.045 0.000 0.271 266 V C -0.003 176.125 176.094 0.057 0.000 1.046 266 V CA -0.355 61.976 62.300 0.051 0.000 0.945 266 V CB 1.411 33.284 31.823 0.083 0.000 0.992 266 V HN 0.438 nan 8.190 nan 0.000 0.471 267 V N 7.494 127.435 119.914 0.045 0.000 2.459 267 V HA 0.556 4.648 4.120 -0.045 0.000 0.295 267 V C -0.215 175.902 176.094 0.038 0.000 1.029 267 V CA -0.452 61.868 62.300 0.032 0.000 0.874 267 V CB 1.759 33.582 31.823 0.000 0.000 0.985 267 V HN 0.738 nan 8.190 nan 0.000 0.438 268 L N 5.485 126.736 121.223 0.048 0.000 2.375 268 L HA 0.887 5.200 4.340 -0.045 0.000 0.268 268 L C 0.065 176.963 176.870 0.047 0.000 1.058 268 L CA -0.534 54.321 54.840 0.025 0.000 0.803 268 L CB 1.752 43.837 42.059 0.043 0.000 1.212 268 L HN 0.760 nan 8.230 nan 0.000 0.451 269 A N 2.226 125.070 122.820 0.040 0.000 2.497 269 A HA 0.413 4.706 4.320 -0.045 0.000 0.280 269 A C -1.117 176.407 177.584 -0.100 0.000 1.065 269 A CA -0.639 51.413 52.037 0.025 0.000 0.781 269 A CB 1.334 20.421 19.000 0.145 0.000 1.289 269 A HN 0.486 nan 8.150 nan 0.000 0.415 270 K N 1.725 122.008 120.400 -0.194 0.000 2.240 270 K HA 0.640 4.933 4.320 -0.045 0.000 0.271 270 K C -0.996 175.447 176.600 -0.262 0.000 1.018 270 K CA 0.073 56.140 56.287 -0.367 0.000 0.874 270 K CB 1.300 33.583 32.500 -0.363 0.000 1.098 270 K HN 0.723 nan 8.250 nan 0.000 0.458 271 S N 4.506 120.128 115.700 -0.131 0.000 2.572 271 S HA 0.526 4.969 4.470 -0.045 0.000 0.274 271 S C -0.783 174.044 174.600 0.378 0.000 1.150 271 S CA -0.609 57.599 58.200 0.014 0.000 0.944 271 S CB 0.387 63.648 63.200 0.101 0.000 1.071 271 S HN 0.401 nan 8.310 nan 0.000 0.479 272 F N 2.207 122.207 119.950 0.084 0.000 2.668 272 F HA 0.326 4.826 4.527 -0.046 0.000 0.297 272 F C 1.011 176.852 175.800 0.069 0.000 1.124 272 F CA -0.506 57.555 58.000 0.102 0.000 1.353 272 F CB -0.065 38.968 39.000 0.054 0.000 0.992 272 F HN 0.375 nan 8.300 nan 0.000 0.524 273 T N 0.113 114.810 114.554 0.238 0.000 2.770 273 T HA 0.118 4.441 4.350 -0.045 0.000 0.297 273 T C 1.267 176.041 174.700 0.123 0.000 0.997 273 T CA -0.394 61.792 62.100 0.143 0.000 0.949 273 T CB 2.001 70.925 68.868 0.093 0.000 0.941 273 T HN 0.304 nan 8.240 nan 0.000 0.457 274 E N 3.934 124.192 120.200 0.095 0.000 2.055 274 E HA -0.286 4.037 4.350 -0.045 0.000 0.209 274 E C 1.642 178.289 176.600 0.078 0.000 1.036 274 E CA 1.869 58.313 56.400 0.074 0.000 0.849 274 E CB 0.066 29.796 29.700 0.050 0.000 0.767 274 E HN 0.544 nan 8.360 nan 0.000 0.461 275 K N -0.109 120.331 120.400 0.067 0.000 2.063 275 K HA -0.185 4.107 4.320 -0.045 0.000 0.208 275 K C 2.453 179.100 176.600 0.079 0.000 1.048 275 K CA 1.555 57.879 56.287 0.063 0.000 0.928 275 K CB -0.260 32.268 32.500 0.047 0.000 0.713 275 K HN 0.157 nan 8.250 nan 0.000 0.442 276 R N 0.709 121.260 120.500 0.085 0.000 2.092 276 R HA -0.049 4.264 4.340 -0.045 0.000 0.231 276 R C 2.400 178.788 176.300 0.147 0.000 1.119 276 R CA 1.084 57.242 56.100 0.096 0.000 0.970 276 R CB -0.376 29.972 30.300 0.079 0.000 0.864 276 R HN 0.167 nan 8.270 nan 0.000 0.440 277 I N 1.046 121.712 120.570 0.161 0.000 2.127 277 I HA -0.333 3.810 4.170 -0.045 0.000 0.241 277 I C 2.106 178.408 176.117 0.308 0.000 1.075 277 I CA 1.615 63.045 61.300 0.215 0.000 1.334 277 I CB -0.193 37.871 38.000 0.106 0.000 1.040 277 I HN 0.081 nan 8.210 nan 0.000 0.405 278 K N 0.292 120.808 120.400 0.193 0.000 2.147 278 K HA -0.235 4.057 4.320 -0.045 0.000 0.205 278 K C 2.060 178.738 176.600 0.130 0.000 1.049 278 K CA 1.578 57.956 56.287 0.151 0.000 0.936 278 K CB -0.174 32.383 32.500 0.095 0.000 0.722 278 K HN 0.407 nan 8.250 nan 0.000 0.446 279 E N 1.024 121.297 120.200 0.122 0.000 2.107 279 E HA -0.180 4.142 4.350 -0.045 0.000 0.191 279 E C 1.580 178.252 176.600 0.120 0.000 0.982 279 E CA 1.032 57.490 56.400 0.097 0.000 0.809 279 E CB 0.084 29.827 29.700 0.072 0.000 0.756 279 E HN 0.164 nan 8.360 nan 0.000 0.459 280 N N 0.946 119.753 118.700 0.178 0.000 2.104 280 N HA -0.174 4.539 4.740 -0.045 0.000 0.190 280 N C 1.863 177.458 175.510 0.141 0.000 1.024 280 N CA 1.139 54.312 53.050 0.206 0.000 0.853 280 N CB -0.294 38.391 38.487 0.330 0.000 1.008 280 N HN 0.311 nan 8.380 nan 0.000 0.424 281 I N 1.153 121.792 120.570 0.115 0.000 3.176 281 I HA -0.150 3.992 4.170 -0.045 0.000 0.275 281 I C 1.221 177.382 176.117 0.073 0.000 1.298 281 I CA 0.649 61.919 61.300 -0.051 0.000 1.445 281 I CB 0.035 37.874 38.000 -0.268 0.000 1.075 281 I HN 0.126 nan 8.210 nan 0.000 0.482 282 Q N -0.565 119.283 119.800 0.080 0.000 2.482 282 Q HA -0.061 4.252 4.340 -0.045 0.000 0.209 282 Q C 2.058 178.136 176.000 0.130 0.000 0.961 282 Q CA 0.279 56.152 55.803 0.117 0.000 0.945 282 Q CB 0.241 29.043 28.738 0.108 0.000 1.012 282 Q HN 0.462 nan 8.270 nan 0.000 0.515 283 V N -0.134 119.761 119.914 -0.032 0.000 3.026 283 V HA -0.194 3.899 4.120 -0.045 0.000 0.265 283 V C 0.926 176.790 176.094 -0.384 0.000 1.121 283 V CA 1.486 63.690 62.300 -0.161 0.000 1.142 283 V CB -0.330 31.284 31.823 -0.348 0.000 0.730 283 V HN 0.314 nan 8.190 nan 0.000 0.503 284 F N 0.209 120.117 119.950 -0.069 0.000 2.797 284 F HA 0.253 4.753 4.527 -0.045 0.000 0.302 284 F C 1.933 177.698 175.800 -0.059 0.000 1.130 284 F CA 0.337 58.271 58.000 -0.111 0.000 1.387 284 F CB 0.035 38.964 39.000 -0.118 0.000 1.107 284 F HN 0.266 nan 8.300 nan 0.000 0.577 285 E N -0.010 120.296 120.200 0.176 0.000 2.465 285 E HA 0.143 4.466 4.350 -0.045 0.000 0.195 285 E C -0.472 176.291 176.600 0.272 0.000 1.028 285 E CA -0.047 56.470 56.400 0.195 0.000 0.899 285 E CB 0.243 30.052 29.700 0.181 0.000 1.032 285 E HN 0.347 nan 8.360 nan 0.000 0.468 286 F N -1.376 118.573 119.950 -0.001 0.000 2.773 286 F HA 0.480 4.980 4.527 -0.046 0.000 0.314 286 F C -1.881 173.887 175.800 -0.053 0.000 1.160 286 F CA -1.259 56.729 58.000 -0.019 0.000 0.920 286 F CB 1.021 40.006 39.000 -0.025 0.000 1.323 286 F HN -0.340 nan 8.300 nan 0.000 0.457 287 Q N 1.580 121.308 119.800 -0.119 0.000 2.421 287 Q HA 0.685 4.998 4.340 -0.045 0.000 0.280 287 Q C -1.757 174.158 176.000 -0.143 0.000 1.085 287 Q CA -1.046 54.613 55.803 -0.240 0.000 0.807 287 Q CB 3.404 32.084 28.738 -0.097 0.000 1.405 287 Q HN 0.727 nan 8.270 nan 0.000 0.419 288 L N 2.936 124.054 121.223 -0.176 0.000 2.296 288 L HA 0.515 4.828 4.340 -0.045 0.000 0.286 288 L C -2.223 174.642 176.870 -0.008 0.000 1.023 288 L CA -2.075 52.689 54.840 -0.126 0.000 0.812 288 L CB 1.451 43.460 42.059 -0.083 0.000 1.223 288 L HN 0.362 nan 8.230 nan 0.000 0.421 289 P HA 0.049 nan 4.420 nan 0.000 0.269 289 P C 0.598 177.935 177.300 0.061 0.000 1.209 289 P CA -0.106 63.041 63.100 0.078 0.000 0.776 289 P CB 1.049 32.821 31.700 0.120 0.000 0.876 290 S N 1.536 117.261 115.700 0.042 0.000 2.390 290 S HA -0.245 4.198 4.470 -0.045 0.000 0.234 290 S C 1.570 176.201 174.600 0.051 0.000 1.063 290 S CA 2.001 60.224 58.200 0.038 0.000 1.108 290 S CB -0.560 62.657 63.200 0.028 0.000 0.975 290 S HN 0.680 nan 8.310 nan 0.000 0.442 291 E N 0.435 120.668 120.200 0.054 0.000 2.347 291 E HA -0.083 4.240 4.350 -0.045 0.000 0.196 291 E C 1.160 177.797 176.600 0.062 0.000 1.008 291 E CA 0.958 57.388 56.400 0.051 0.000 0.852 291 E CB -0.651 29.074 29.700 0.043 0.000 0.783 291 E HN 0.463 nan 8.360 nan 0.000 0.505 292 D N 0.514 120.964 120.400 0.083 0.000 2.162 292 D HA -0.026 4.587 4.640 -0.045 0.000 0.203 292 D C 1.901 178.258 176.300 0.095 0.000 0.967 292 D CA 0.809 54.870 54.000 0.101 0.000 0.840 292 D CB -0.063 40.834 40.800 0.161 0.000 0.972 292 D HN 0.061 nan 8.370 nan 0.000 0.482 293 M N 0.820 120.486 119.600 0.110 0.000 2.065 293 M HA -0.142 4.311 4.480 -0.045 0.000 0.259 293 M C 1.860 178.252 176.300 0.153 0.000 1.069 293 M CA 1.384 56.786 55.300 0.170 0.000 1.110 293 M CB -0.875 31.798 32.600 0.121 0.000 1.328 293 M HN 0.027 nan 8.290 nan 0.000 0.405 294 K N -0.323 120.132 120.400 0.092 0.000 2.152 294 K HA -0.092 4.201 4.320 -0.045 0.000 0.206 294 K C 2.095 178.727 176.600 0.053 0.000 1.048 294 K CA 1.205 57.535 56.287 0.071 0.000 0.933 294 K CB -0.514 32.015 32.500 0.049 0.000 0.721 294 K HN 0.216 nan 8.250 nan 0.000 0.447 295 V N 2.055 121.994 119.914 0.041 0.000 2.358 295 V HA -0.208 3.885 4.120 -0.045 0.000 0.246 295 V C 2.244 178.326 176.094 -0.020 0.000 1.047 295 V CA 1.495 63.805 62.300 0.017 0.000 1.035 295 V CB -0.355 31.480 31.823 0.019 0.000 0.658 295 V HN 0.251 nan 8.190 nan 0.000 0.452 296 I N 0.042 120.574 120.570 -0.062 0.000 2.493 296 I HA -0.205 3.938 4.170 -0.045 0.000 0.254 296 I C 2.144 178.141 176.117 -0.200 0.000 1.160 296 I CA 1.219 62.374 61.300 -0.241 0.000 1.445 296 I CB -0.527 37.145 38.000 -0.546 0.000 1.086 296 I HN 0.311 nan 8.210 nan 0.000 0.433 297 D N 0.691 121.091 120.400 -0.000 0.000 2.182 297 D HA -0.164 4.449 4.640 -0.045 0.000 0.201 297 D C 2.334 178.662 176.300 0.047 0.000 0.986 297 D CA 1.739 55.794 54.000 0.092 0.000 0.847 297 D CB -0.114 40.759 40.800 0.120 0.000 0.942 297 D HN 0.356 nan 8.370 nan 0.000 0.467 298 S N -0.515 115.199 115.700 0.023 0.000 2.515 298 S HA -0.013 4.430 4.470 -0.045 0.000 0.231 298 S C 1.965 176.592 174.600 0.044 0.000 0.987 298 S CA 0.213 58.431 58.200 0.031 0.000 0.936 298 S CB -0.269 62.945 63.200 0.023 0.000 0.766 298 S HN 0.239 nan 8.310 nan 0.000 0.528 299 L N 0.706 121.952 121.223 0.039 0.000 2.270 299 L HA 0.166 4.479 4.340 -0.045 0.000 0.210 299 L C 0.952 177.951 176.870 0.215 0.000 1.104 299 L CA -0.061 54.843 54.840 0.108 0.000 0.804 299 L CB -0.829 41.236 42.059 0.010 0.000 0.937 299 L HN 0.283 nan 8.230 nan 0.000 0.450 300 N N 1.665 120.456 118.700 0.152 0.000 2.052 300 N HA -0.205 4.508 4.740 -0.045 0.000 0.283 300 N C 0.744 176.339 175.510 0.140 0.000 1.272 300 N CA 0.791 53.942 53.050 0.167 0.000 0.810 300 N CB 0.271 38.821 38.487 0.105 0.000 1.042 300 N HN 0.255 nan 8.380 nan 0.000 0.483 301 R N 1.665 122.256 120.500 0.151 0.000 2.493 301 R HA 0.124 4.437 4.340 -0.045 0.000 0.404 301 R C -0.667 175.689 176.300 0.092 0.000 0.834 301 R CA -0.368 55.787 56.100 0.092 0.000 1.056 301 R CB -1.482 28.844 30.300 0.044 0.000 1.620 301 R HN 0.618 nan 8.270 nan 0.000 0.570 302 N N 1.390 120.142 118.700 0.086 0.000 2.704 302 N HA -0.262 4.451 4.740 -0.045 0.000 0.259 302 N C -1.039 174.495 175.510 0.040 0.000 0.957 302 N CA 0.644 53.721 53.050 0.046 0.000 0.804 302 N CB -0.723 37.770 38.487 0.011 0.000 0.917 302 N HN 0.346 nan 8.380 nan 0.000 0.545 303 F N 1.214 121.153 119.950 -0.017 0.000 2.420 303 F HA 0.293 4.792 4.527 -0.046 0.000 0.352 303 F C 0.773 176.515 175.800 -0.098 0.000 1.108 303 F CA -0.758 57.183 58.000 -0.098 0.000 1.162 303 F CB 0.598 39.469 39.000 -0.215 0.000 1.118 303 F HN -0.049 nan 8.300 nan 0.000 0.510 304 R N 5.701 125.537 120.500 -1.107 0.000 2.215 304 R HA 0.164 4.477 4.340 -0.045 0.000 0.336 304 R C 0.097 175.906 176.300 -0.820 0.000 0.996 304 R CA -0.379 55.285 56.100 -0.725 0.000 0.847 304 R CB 0.652 30.639 30.300 -0.521 0.000 1.127 304 R HN 0.794 nan 8.270 nan 0.000 0.465 305 Y N 1.446 121.695 120.300 -0.086 0.000 2.200 305 Y HA -0.101 4.421 4.550 -0.046 0.000 0.290 305 Y C 1.119 177.075 175.900 0.094 0.000 1.137 305 Y CA 0.773 58.945 58.100 0.119 0.000 1.163 305 Y CB 0.430 39.043 38.460 0.255 0.000 0.988 305 Y HN 0.181 nan 8.280 nan 0.000 0.518 306 V N 1.725 121.796 119.914 0.261 0.000 2.304 306 V HA 0.082 4.175 4.120 -0.045 0.000 0.269 306 V C 0.763 176.960 176.094 0.172 0.000 1.036 306 V CA 0.283 62.749 62.300 0.277 0.000 0.840 306 V CB 0.555 32.653 31.823 0.458 0.000 1.036 306 V HN 0.451 nan 8.190 nan 0.000 0.466 307 T N 1.061 115.741 114.554 0.210 0.000 3.044 307 T HA 0.240 4.563 4.350 -0.045 0.000 0.250 307 T C 1.164 176.145 174.700 0.468 0.000 1.081 307 T CA 0.402 62.665 62.100 0.273 0.000 1.040 307 T CB 0.133 69.097 68.868 0.160 0.000 0.962 307 T HN 1.427 nan 8.240 nan 0.000 0.506 308 A N 1.815 124.856 122.820 0.369 0.000 2.466 308 A HA -0.250 4.042 4.320 -0.045 0.000 0.295 308 A C 1.006 178.581 177.584 -0.014 0.000 1.465 308 A CA 1.051 53.155 52.037 0.112 0.000 0.744 308 A CB -2.549 16.326 19.000 -0.208 0.000 1.098 308 A HN 0.579 nan 8.150 nan 0.000 0.402 309 D N -0.337 120.145 120.400 0.138 0.000 2.158 309 D HA -0.184 4.429 4.640 -0.045 0.000 0.197 309 D C 1.476 177.789 176.300 0.022 0.000 0.995 309 D CA 2.385 56.431 54.000 0.076 0.000 0.846 309 D CB -0.257 40.622 40.800 0.132 0.000 0.941 309 D HN 1.044 nan 8.370 nan 0.000 0.456 310 F N -0.565 119.418 119.950 0.056 0.000 2.333 310 F HA 0.063 4.561 4.527 -0.047 0.000 0.300 310 F C 1.787 177.676 175.800 0.148 0.000 1.083 310 F CA 0.873 58.921 58.000 0.080 0.000 1.395 310 F CB -0.667 38.380 39.000 0.078 0.000 1.056 310 F HN -0.035 nan 8.300 nan 0.000 0.529 311 A N 0.810 123.228 122.820 -0.670 0.000 2.275 311 A HA 0.279 4.572 4.320 -0.045 0.000 0.212 311 A C 1.059 178.466 177.584 -0.295 0.000 1.201 311 A CA -0.302 51.428 52.037 -0.511 0.000 0.843 311 A CB -0.632 17.872 19.000 -0.827 0.000 0.873 311 A HN 0.293 nan 8.150 nan 0.000 0.492 312 I N 0.401 120.771 120.570 -0.333 0.000 2.618 312 I HA 0.205 4.348 4.170 -0.045 0.000 0.284 312 I C 1.577 177.610 176.117 -0.140 0.000 1.146 312 I CA 1.883 62.861 61.300 -0.536 0.000 1.425 312 I CB 0.056 37.801 38.000 -0.425 0.000 1.383 312 I HN 0.495 nan 8.210 nan 0.000 0.562 313 G N 4.945 113.647 108.800 -0.164 0.000 2.217 313 G HA2 -0.229 3.704 3.960 -0.045 0.000 0.246 313 G HA3 -0.229 3.704 3.960 -0.045 0.000 0.246 313 G C 0.406 175.304 174.900 -0.003 0.000 0.990 313 G CA -0.079 45.051 45.100 0.050 0.000 0.627 313 G HN 0.732 nan 8.290 nan 0.000 0.522 314 H N 2.104 120.810 119.070 -0.607 0.000 2.580 314 H HA 0.445 4.974 4.556 -0.045 0.000 0.322 314 H C -1.270 173.772 175.328 -0.478 0.000 1.082 314 H CA -1.432 53.967 56.048 -1.081 0.000 1.383 314 H CB 1.819 30.694 29.762 -1.478 0.000 1.450 314 H HN 0.048 nan 8.280 nan 0.000 0.505 315 P HA -0.097 nan 4.420 nan 0.000 0.219 315 P C 0.503 177.794 177.300 -0.015 0.000 1.146 315 P CA 0.980 64.074 63.100 -0.010 0.000 0.808 315 P CB 0.496 32.171 31.700 -0.042 0.000 0.779 316 N N -2.003 116.695 118.700 -0.002 0.000 2.322 316 N HA -0.022 4.691 4.740 -0.045 0.000 0.194 316 N C 0.030 175.284 175.510 -0.426 0.000 1.126 316 N CA -0.254 52.623 53.050 -0.288 0.000 0.845 316 N CB -0.861 37.385 38.487 -0.402 0.000 0.976 316 N HN 0.192 nan 8.380 nan 0.000 0.475 317 Y N 3.894 123.917 120.300 -0.462 0.000 2.852 317 Y HA -0.036 4.488 4.550 -0.044 0.000 0.343 317 Y C -1.127 174.494 175.900 -0.466 0.000 1.280 317 Y CA -1.259 56.544 58.100 -0.495 0.000 1.604 317 Y CB 0.766 39.012 38.460 -0.356 0.000 1.216 317 Y HN 0.136 nan 8.280 nan 0.000 0.541 318 P HA -0.122 nan 4.420 nan 0.000 0.229 318 P C 0.500 177.404 177.300 -0.661 0.000 1.160 318 P CA 1.206 63.763 63.100 -0.906 0.000 0.777 318 P CB 0.095 31.179 31.700 -1.026 0.000 0.814 319 F N -0.227 119.258 119.950 -0.775 0.000 2.693 319 F HA 0.204 4.703 4.527 -0.046 0.000 0.303 319 F C 2.122 177.875 175.800 -0.078 0.000 1.097 319 F CA -0.164 57.616 58.000 -0.367 0.000 1.330 319 F CB -0.949 37.843 39.000 -0.348 0.000 1.067 319 F HN -0.132 nan 8.300 nan 0.000 0.565 320 S N -1.145 114.622 115.700 0.112 0.000 2.377 320 S HA -0.074 4.369 4.470 -0.045 0.000 0.223 320 S C 0.440 175.063 174.600 0.037 0.000 1.030 320 S CA 0.476 58.751 58.200 0.125 0.000 0.970 320 S CB -0.235 63.035 63.200 0.117 0.000 0.830 320 S HN 0.185 nan 8.310 nan 0.000 0.473 321 D N 1.490 121.875 120.400 -0.024 0.000 2.400 321 D HA 0.077 4.690 4.640 -0.045 0.000 0.238 321 D C 1.157 177.436 176.300 -0.035 0.000 1.157 321 D CA -0.010 53.947 54.000 -0.071 0.000 0.889 321 D CB 0.369 41.076 40.800 -0.155 0.000 1.199 321 D HN 0.279 nan 8.370 nan 0.000 0.436 322 E N 0.983 121.157 120.200 -0.042 0.000 2.068 322 E HA -0.242 4.080 4.350 -0.045 0.000 0.207 322 E C -0.089 176.598 176.600 0.144 0.000 1.032 322 E CA 1.630 58.061 56.400 0.052 0.000 0.839 322 E CB 0.131 29.884 29.700 0.088 0.000 0.758 322 E HN 0.614 nan 8.360 nan 0.000 0.457 323 Y N 0.000 120.271 120.300 -0.048 0.000 2.660 323 Y HA 0.000 4.523 4.550 -0.045 0.000 0.201 323 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 323 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758