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 3kkv_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VPGGEMFSHL RRIGRFXEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFSEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.403 56.400 0.004 0.000 0.976 13 E CB 0.000 29.703 29.700 0.005 0.000 0.812 14 S N 0.641 116.351 115.700 0.016 0.000 2.481 14 S HA -0.046 4.440 4.470 0.026 0.000 0.231 14 S C 1.897 176.529 174.600 0.053 0.000 0.996 14 S CA 0.983 59.201 58.200 0.031 0.000 0.942 14 S CB 0.098 63.308 63.200 0.015 0.000 0.768 14 S HN 0.129 nan 8.310 nan 0.000 0.520 15 V N 2.069 122.002 119.914 0.031 0.000 2.307 15 V HA -0.087 4.049 4.120 0.026 0.000 0.245 15 V C 2.624 178.794 176.094 0.127 0.000 1.045 15 V CA 1.415 63.751 62.300 0.060 0.000 1.024 15 V CB -0.468 31.356 31.823 0.002 0.000 0.651 15 V HN 0.362 nan 8.190 nan 0.000 0.449 16 K N 0.171 120.613 120.400 0.070 0.000 2.103 16 K HA -0.219 4.116 4.320 0.026 0.000 0.207 16 K C 2.090 178.730 176.600 0.068 0.000 1.048 16 K CA 1.585 57.907 56.287 0.058 0.000 0.930 16 K CB -0.344 32.172 32.500 0.028 0.000 0.716 16 K HN 0.634 nan 8.250 nan 0.000 0.444 17 E N -0.195 120.052 120.200 0.078 0.000 2.072 17 E HA -0.171 4.195 4.350 0.026 0.000 0.191 17 E C 1.920 178.583 176.600 0.105 0.000 0.985 17 E CA 0.753 57.198 56.400 0.075 0.000 0.801 17 E CB -0.122 29.621 29.700 0.071 0.000 0.750 17 E HN 0.234 nan 8.360 nan 0.000 0.452 18 F N 1.093 121.046 119.950 0.005 0.000 2.113 18 F HA -0.099 4.444 4.527 0.026 0.000 0.297 18 F C 1.859 177.695 175.800 0.060 0.000 1.103 18 F CA 1.232 59.243 58.000 0.018 0.000 1.248 18 F CB -0.151 38.831 39.000 -0.030 0.000 0.999 18 F HN -0.026 nan 8.300 nan 0.000 0.475 19 L N 0.088 121.370 121.223 0.099 0.000 2.131 19 L HA -0.171 4.185 4.340 0.026 0.000 0.210 19 L C 2.802 179.622 176.870 -0.083 0.000 1.092 19 L CA 0.975 55.811 54.840 -0.005 0.000 0.759 19 L CB -1.276 40.837 42.059 0.089 0.000 0.903 19 L HN 0.290 nan 8.230 nan 0.000 0.435 20 A N 0.514 123.309 122.820 -0.042 0.000 1.858 20 A HA -0.267 4.069 4.320 0.026 0.000 0.216 20 A C 2.334 179.884 177.584 -0.056 0.000 1.190 20 A CA 2.130 54.145 52.037 -0.036 0.000 0.617 20 A CB -0.433 18.562 19.000 -0.009 0.000 0.827 20 A HN 0.230 nan 8.150 nan 0.000 0.443 21 K N 0.177 120.526 120.400 -0.084 0.000 2.097 21 K HA 0.053 4.389 4.320 0.026 0.000 0.205 21 K C 1.925 178.460 176.600 -0.108 0.000 1.050 21 K CA 1.594 57.831 56.287 -0.084 0.000 0.938 21 K CB -0.589 31.861 32.500 -0.084 0.000 0.718 21 K HN 0.327 nan 8.250 nan 0.000 0.442 22 A N 0.609 123.296 122.820 -0.221 0.000 1.933 22 A HA -0.164 4.172 4.320 0.026 0.000 0.218 22 A C 2.108 179.690 177.584 -0.003 0.000 1.175 22 A CA 1.862 53.815 52.037 -0.139 0.000 0.628 22 A CB -0.479 18.390 19.000 -0.218 0.000 0.814 22 A HN 0.392 nan 8.150 nan 0.000 0.444 23 K N -0.229 120.146 120.400 -0.043 0.000 2.155 23 K HA -0.102 4.234 4.320 0.026 0.000 0.203 23 K C 1.840 178.497 176.600 0.093 0.000 1.052 23 K CA 1.260 57.553 56.287 0.010 0.000 0.948 23 K CB -0.107 32.366 32.500 -0.046 0.000 0.728 23 K HN 0.622 nan 8.250 nan 0.000 0.448 24 E N 0.580 120.808 120.200 0.048 0.000 2.077 24 E HA -0.192 4.174 4.350 0.026 0.000 0.193 24 E C 1.516 178.160 176.600 0.074 0.000 0.989 24 E CA 1.422 57.853 56.400 0.053 0.000 0.800 24 E CB -0.021 29.694 29.700 0.025 0.000 0.746 24 E HN 0.350 nan 8.360 nan 0.000 0.452 25 D N 0.365 120.815 120.400 0.082 0.000 2.117 25 D HA -0.157 4.499 4.640 0.026 0.000 0.197 25 D C 1.674 178.058 176.300 0.140 0.000 0.987 25 D CA 0.746 54.803 54.000 0.095 0.000 0.829 25 D CB -0.425 40.433 40.800 0.096 0.000 0.961 25 D HN 0.100 nan 8.370 nan 0.000 0.460 26 F N 1.396 121.373 119.950 0.046 0.000 2.102 26 F HA -0.118 4.425 4.527 0.026 0.000 0.298 26 F C 2.085 177.949 175.800 0.108 0.000 1.105 26 F CA 1.163 59.204 58.000 0.068 0.000 1.239 26 F CB -0.298 38.702 39.000 0.000 0.000 0.991 26 F HN -0.126 nan 8.300 nan 0.000 0.474 27 L N 0.347 121.622 121.223 0.086 0.000 2.131 27 L HA -0.235 4.121 4.340 0.026 0.000 0.210 27 L C 2.571 179.452 176.870 0.018 0.000 1.092 27 L CA 1.745 56.607 54.840 0.036 0.000 0.759 27 L CB -0.747 41.383 42.059 0.119 0.000 0.903 27 L HN 0.186 nan 8.230 nan 0.000 0.435 28 K N 0.639 121.044 120.400 0.009 0.000 2.057 28 K HA -0.171 4.165 4.320 0.026 0.000 0.206 28 K C 2.060 178.638 176.600 -0.036 0.000 1.050 28 K CA 1.276 57.563 56.287 0.000 0.000 0.935 28 K CB 0.143 32.649 32.500 0.009 0.000 0.715 28 K HN 0.221 nan 8.250 nan 0.000 0.439 29 K N -0.307 120.053 120.400 -0.067 0.000 2.167 29 K HA -0.126 4.210 4.320 0.026 0.000 0.203 29 K C 1.885 178.403 176.600 -0.137 0.000 1.052 29 K CA 0.949 57.181 56.287 -0.090 0.000 0.956 29 K CB -0.199 32.260 32.500 -0.069 0.000 0.735 29 K HN 0.396 nan 8.250 nan 0.000 0.451 30 W N 2.573 123.607 121.300 -0.443 0.000 2.358 30 W HA -0.165 4.511 4.660 0.025 0.000 0.303 30 W C 0.977 177.365 176.519 -0.219 0.000 1.208 30 W CA 1.329 58.400 57.345 -0.456 0.000 1.274 30 W CB 0.225 29.231 29.460 -0.755 0.000 1.138 30 W HN 0.023 nan 8.180 nan 0.000 0.515 31 E N -0.071 120.049 120.200 -0.134 0.000 2.299 31 E HA -0.104 4.262 4.350 0.026 0.000 0.193 31 E C 0.176 176.674 176.600 -0.170 0.000 0.998 31 E CA 0.732 57.034 56.400 -0.163 0.000 0.851 31 E CB -0.421 29.275 29.700 -0.007 0.000 0.795 31 E HN 0.122 nan 8.360 nan 0.000 0.492 32 N N 0.869 119.483 118.700 -0.143 0.000 2.752 32 N HA 0.181 4.937 4.740 0.026 0.000 0.260 32 N C -2.880 172.559 175.510 -0.118 0.000 1.562 32 N CA -1.926 51.056 53.050 -0.114 0.000 0.788 32 N CB 0.812 39.260 38.487 -0.066 0.000 1.192 32 N HN -0.214 nan 8.380 nan 0.000 0.503 33 P HA 0.188 nan 4.420 nan 0.000 0.268 33 P C -0.664 176.574 177.300 -0.103 0.000 1.205 33 P CA -0.286 62.725 63.100 -0.149 0.000 0.771 33 P CB 0.700 32.279 31.700 -0.202 0.000 0.858 34 A N 3.350 126.119 122.820 -0.085 0.000 2.388 34 A HA 0.377 4.713 4.320 0.026 0.000 0.257 34 A C -0.130 177.418 177.584 -0.060 0.000 1.095 34 A CA -0.012 51.992 52.037 -0.054 0.000 0.791 34 A CB 0.044 19.021 19.000 -0.038 0.000 1.029 34 A HN 0.577 nan 8.150 nan 0.000 0.489 35 Q N 0.516 120.305 119.800 -0.017 0.000 2.421 35 Q HA 0.367 4.723 4.340 0.026 0.000 0.280 35 Q C -0.729 175.318 176.000 0.078 0.000 1.085 35 Q CA -1.142 54.663 55.803 0.004 0.000 0.807 35 Q CB 1.656 30.398 28.738 0.007 0.000 1.405 35 Q HN 0.852 nan 8.270 nan 0.000 0.419 36 N N 0.755 119.541 118.700 0.144 0.000 2.642 36 N HA -0.170 4.586 4.740 0.026 0.000 0.269 36 N C -0.196 175.422 175.510 0.179 0.000 1.073 36 N CA 1.171 54.342 53.050 0.202 0.000 0.748 36 N CB -0.728 37.853 38.487 0.156 0.000 0.894 36 N HN 0.790 nan 8.380 nan 0.000 0.548 37 T N -2.114 112.587 114.554 0.245 0.000 3.105 37 T HA 0.685 5.051 4.350 0.026 0.000 0.253 37 T C 0.587 175.447 174.700 0.265 0.000 1.047 37 T CA 0.396 62.652 62.100 0.260 0.000 0.944 37 T CB 0.446 69.496 68.868 0.303 0.000 1.016 37 T HN 0.737 nan 8.240 nan 0.000 0.544 38 A N 0.258 123.156 122.820 0.130 0.000 2.511 38 A HA 0.659 4.995 4.320 0.026 0.000 0.293 38 A C -1.795 175.411 177.584 -0.629 0.000 1.098 38 A CA -0.930 50.993 52.037 -0.189 0.000 0.643 38 A CB 0.889 19.769 19.000 -0.200 0.000 1.302 38 A HN 0.407 nan 8.150 nan 0.000 0.446 39 H N -0.229 118.332 119.070 -0.848 0.000 2.895 39 H HA 0.471 5.043 4.556 0.027 0.000 0.373 39 H C 0.185 175.054 175.328 -0.766 0.000 1.174 39 H CA -0.384 55.096 56.048 -0.947 0.000 1.144 39 H CB 2.001 31.505 29.762 -0.431 0.000 1.793 39 H HN 0.631 nan 8.280 nan 0.000 0.551 40 L N 2.648 123.338 121.223 -0.888 0.000 2.079 40 L HA -0.153 4.203 4.340 0.026 0.000 0.210 40 L C 1.779 178.701 176.870 0.087 0.000 1.081 40 L CA 2.458 57.157 54.840 -0.235 0.000 0.752 40 L CB -0.655 41.193 42.059 -0.352 0.000 0.896 40 L HN 0.764 nan 8.230 nan 0.000 0.433 41 D N -1.542 118.991 120.400 0.221 0.000 2.392 41 D HA -0.209 4.447 4.640 0.026 0.000 0.228 41 D C 1.570 177.840 176.300 -0.051 0.000 1.003 41 D CA 0.794 54.853 54.000 0.099 0.000 0.917 41 D CB -0.493 40.346 40.800 0.066 0.000 0.890 41 D HN 0.566 nan 8.370 nan 0.000 0.532 42 Q N -1.073 118.644 119.800 -0.138 0.000 2.360 42 Q HA 0.195 4.551 4.340 0.026 0.000 0.202 42 Q C -0.529 175.044 176.000 -0.712 0.000 0.915 42 Q CA 0.094 55.603 55.803 -0.490 0.000 0.943 42 Q CB 0.255 28.590 28.738 -0.672 0.000 1.064 42 Q HN 0.267 nan 8.270 nan 0.000 0.511 43 F N 0.069 119.975 119.950 -0.073 0.000 2.563 43 F HA 0.324 4.867 4.527 0.027 0.000 0.316 43 F C -0.059 175.735 175.800 -0.009 0.000 1.076 43 F CA -1.199 56.799 58.000 -0.002 0.000 0.921 43 F CB 1.663 40.706 39.000 0.072 0.000 1.209 43 F HN -0.209 nan 8.300 nan 0.000 0.462 44 E N 2.884 123.193 120.200 0.181 0.000 2.133 44 E HA 0.274 4.639 4.350 0.026 0.000 0.274 44 E C -0.531 176.138 176.600 0.114 0.000 0.930 44 E CA -0.859 55.600 56.400 0.099 0.000 0.770 44 E CB 1.082 30.806 29.700 0.039 0.000 1.104 44 E HN 0.646 nan 8.360 nan 0.000 0.403 45 R N 4.871 125.425 120.500 0.090 0.000 2.537 45 R HA 0.129 4.485 4.340 0.026 0.000 0.280 45 R C 0.233 176.567 176.300 0.055 0.000 1.058 45 R CA 0.308 56.451 56.100 0.072 0.000 1.057 45 R CB 0.466 30.802 30.300 0.061 0.000 0.973 45 R HN 0.725 nan 8.270 nan 0.000 0.438 46 I N 1.967 122.563 120.570 0.044 0.000 3.650 46 I HA 0.204 4.390 4.170 0.026 0.000 0.261 46 I C 0.139 176.268 176.117 0.019 0.000 1.154 46 I CA -0.152 61.168 61.300 0.034 0.000 1.418 46 I CB 0.386 38.409 38.000 0.038 0.000 1.539 46 I HN 0.510 nan 8.210 nan 0.000 0.449 47 K N 0.586 120.986 120.400 0.000 0.000 2.578 47 K HA 0.311 4.647 4.320 0.026 0.000 0.269 47 K C -1.296 175.299 176.600 -0.007 0.000 0.941 47 K CA -0.430 55.862 56.287 0.008 0.000 0.847 47 K CB 2.201 34.708 32.500 0.012 0.000 1.397 47 K HN -0.151 nan 8.250 nan 0.000 0.422 48 T N 4.213 118.782 114.554 0.025 0.000 2.794 48 T HA 0.234 4.600 4.350 0.026 0.000 0.296 48 T C 1.080 175.783 174.700 0.005 0.000 0.949 48 T CA -0.200 61.897 62.100 -0.006 0.000 1.101 48 T CB 0.396 69.274 68.868 0.017 0.000 0.905 48 T HN 0.460 nan 8.240 nan 0.000 0.516 49 L N 2.287 123.437 121.223 -0.123 0.000 2.554 49 L HA 0.417 4.773 4.340 0.026 0.000 0.225 49 L C 1.257 177.953 176.870 -0.291 0.000 1.104 49 L CA -0.183 54.578 54.840 -0.132 0.000 0.866 49 L CB 0.186 42.062 42.059 -0.304 0.000 1.047 49 L HN 0.778 nan 8.230 nan 0.000 0.468 50 G N -1.206 107.199 108.800 -0.659 0.000 2.411 50 G HA2 0.407 4.383 3.960 0.026 0.000 0.295 50 G HA3 0.407 4.383 3.960 0.026 0.000 0.295 50 G C -1.682 172.813 174.900 -0.675 0.000 1.542 50 G CA -0.253 44.247 45.100 -1.000 0.000 0.814 50 G HN -0.278 nan 8.290 nan 0.000 0.557 51 T N -1.148 113.069 114.554 -0.562 0.000 2.900 51 T HA 0.877 5.243 4.350 0.026 0.000 0.303 51 T C 0.104 174.731 174.700 -0.121 0.000 1.142 51 T CA 0.622 62.576 62.100 -0.242 0.000 1.007 51 T CB 1.637 70.428 68.868 -0.129 0.000 1.156 51 T HN 1.920 nan 8.240 nan 0.000 0.490 52 G N 0.437 109.184 108.800 -0.088 0.000 2.749 52 G HA2 0.474 4.449 3.960 0.026 0.000 0.300 52 G HA3 0.474 4.449 3.960 0.026 0.000 0.300 52 G C 0.786 175.688 174.900 0.004 0.000 1.352 52 G CA 0.348 45.419 45.100 -0.050 0.000 0.789 52 G HN 0.708 nan 8.290 nan 0.000 0.509 53 S N -1.368 114.368 115.700 0.060 0.000 2.402 53 S HA -0.002 4.484 4.470 0.026 0.000 0.233 53 S C 0.457 175.218 174.600 0.270 0.000 1.030 53 S CA 2.218 60.514 58.200 0.160 0.000 1.003 53 S CB -0.554 62.785 63.200 0.230 0.000 0.813 53 S HN 1.458 nan 8.310 nan 0.000 0.477 54 F N -2.495 117.436 119.950 -0.033 0.000 2.925 54 F HA 0.641 5.182 4.527 0.023 0.000 0.347 54 F C -0.198 175.552 175.800 -0.082 0.000 1.187 54 F CA -0.550 57.413 58.000 -0.061 0.000 1.189 54 F CB 0.171 39.140 39.000 -0.052 0.000 1.479 54 F HN -0.082 nan 8.300 nan 0.000 0.645 55 G N 3.900 112.549 108.800 -0.252 0.000 2.543 55 G HA2 0.658 4.634 3.960 0.026 0.000 0.202 55 G HA3 0.658 4.634 3.960 0.026 0.000 0.202 55 G C -0.729 174.098 174.900 -0.123 0.000 1.897 55 G CA -0.398 44.650 45.100 -0.086 0.000 0.726 55 G HN 0.846 nan 8.290 nan 0.000 0.804 56 R N -0.932 119.487 120.500 -0.134 0.000 2.668 56 R HA 0.695 5.051 4.340 0.026 0.000 0.272 56 R C -2.113 174.105 176.300 -0.136 0.000 1.019 56 R CA -0.679 55.337 56.100 -0.141 0.000 0.894 56 R CB 2.210 32.446 30.300 -0.107 0.000 1.228 56 R HN 0.210 nan 8.270 nan 0.000 0.460 57 V N 3.502 123.324 119.914 -0.154 0.000 2.417 57 V HA 0.493 4.629 4.120 0.026 0.000 0.291 57 V C -0.182 175.844 176.094 -0.114 0.000 1.024 57 V CA -0.587 61.642 62.300 -0.117 0.000 0.861 57 V CB 1.584 33.344 31.823 -0.106 0.000 0.985 57 V HN 0.700 nan 8.190 nan 0.000 0.436 58 M N 4.648 124.204 119.600 -0.074 0.000 2.535 58 M HA 0.525 5.020 4.480 0.026 0.000 0.314 58 M C -1.027 175.231 176.300 -0.071 0.000 1.153 58 M CA -0.940 54.321 55.300 -0.065 0.000 0.924 58 M CB 2.345 34.929 32.600 -0.026 0.000 1.710 58 M HN 0.476 nan 8.290 nan 0.000 0.451 59 L N 4.267 125.419 121.223 -0.119 0.000 2.361 59 L HA 0.522 4.878 4.340 0.026 0.000 0.278 59 L C -0.701 176.147 176.870 -0.037 0.000 1.113 59 L CA -0.103 54.626 54.840 -0.185 0.000 0.849 59 L CB 0.569 42.419 42.059 -0.348 0.000 1.155 59 L HN 0.536 nan 8.230 nan 0.000 0.452 60 V N 2.337 122.281 119.914 0.050 0.000 3.001 60 V HA 0.664 4.800 4.120 0.026 0.000 0.314 60 V C -0.721 175.500 176.094 0.212 0.000 1.099 60 V CA -1.078 61.315 62.300 0.156 0.000 0.989 60 V CB 1.785 33.724 31.823 0.193 0.000 1.040 60 V HN 0.823 nan 8.190 nan 0.000 0.434 61 K N 1.595 122.101 120.400 0.176 0.000 2.358 61 K HA 0.374 4.709 4.320 0.026 0.000 0.260 61 K C -0.745 175.947 176.600 0.154 0.000 0.956 61 K CA -0.605 55.688 56.287 0.010 0.000 0.834 61 K CB 0.912 33.308 32.500 -0.172 0.000 1.102 61 K HN 1.073 nan 8.250 nan 0.000 0.431 62 H N 6.103 125.240 119.070 0.113 0.000 3.004 62 H HA 0.045 4.617 4.556 0.026 0.000 0.267 62 H C 0.697 175.951 175.328 -0.124 0.000 1.165 62 H CA -0.110 55.916 56.048 -0.037 0.000 1.450 62 H CB 0.777 30.664 29.762 0.209 0.000 1.488 62 H HN 0.702 nan 8.280 nan 0.000 0.478 63 M N 3.331 122.670 119.600 -0.435 0.000 2.144 63 M HA -0.196 4.300 4.480 0.026 0.000 0.260 63 M C 1.993 178.106 176.300 -0.311 0.000 1.067 63 M CA 1.659 56.770 55.300 -0.314 0.000 1.095 63 M CB -0.132 32.299 32.600 -0.282 0.000 1.365 63 M HN 0.662 nan 8.290 nan 0.000 0.406 64 E N -0.937 118.938 120.200 -0.542 0.000 2.110 64 E HA -0.175 4.190 4.350 0.026 0.000 0.193 64 E C 1.870 178.447 176.600 -0.038 0.000 0.988 64 E CA 1.777 58.006 56.400 -0.285 0.000 0.804 64 E CB -0.197 29.323 29.700 -0.300 0.000 0.745 64 E HN 0.704 nan 8.360 nan 0.000 0.458 65 T N -4.831 109.787 114.554 0.107 0.000 2.959 65 T HA 0.326 4.692 4.350 0.026 0.000 0.254 65 T C 1.535 176.286 174.700 0.086 0.000 1.003 65 T CA 0.369 62.568 62.100 0.165 0.000 0.950 65 T CB 1.017 70.068 68.868 0.304 0.000 1.090 65 T HN 0.249 nan 8.240 nan 0.000 0.503 66 G N 2.046 110.868 108.800 0.036 0.000 2.179 66 G HA2 -0.246 3.730 3.960 0.026 0.000 0.260 66 G HA3 -0.246 3.730 3.960 0.026 0.000 0.260 66 G C -0.111 174.737 174.900 -0.086 0.000 0.977 66 G CA -0.078 45.000 45.100 -0.037 0.000 0.641 66 G HN 0.621 nan 8.290 nan 0.000 0.533 67 N N 0.597 119.287 118.700 -0.017 0.000 2.508 67 N HA 0.442 5.198 4.740 0.026 0.000 0.264 67 N C -0.031 175.276 175.510 -0.339 0.000 1.216 67 N CA 0.137 53.096 53.050 -0.153 0.000 0.943 67 N CB 0.348 38.717 38.487 -0.196 0.000 1.113 67 N HN 0.463 nan 8.380 nan 0.000 0.447 68 H N 0.534 119.454 119.070 -0.250 0.000 2.473 68 H HA 0.387 4.959 4.556 0.026 0.000 0.327 68 H C -0.637 174.499 175.328 -0.319 0.000 1.105 68 H CA -0.024 55.917 56.048 -0.179 0.000 1.280 68 H CB 0.574 30.285 29.762 -0.086 0.000 1.450 68 H HN 0.437 nan 8.280 nan 0.000 0.492 69 Y N -0.008 120.444 120.300 0.254 0.000 2.605 69 Y HA 0.571 5.137 4.550 0.026 0.000 0.343 69 Y C -0.367 175.611 175.900 0.129 0.000 1.036 69 Y CA -1.393 56.849 58.100 0.238 0.000 1.065 69 Y CB 1.610 40.221 38.460 0.253 0.000 1.288 69 Y HN 0.686 nan 8.280 nan 0.000 0.481 70 A N 2.800 125.829 122.820 0.349 0.000 2.253 70 A HA 0.605 4.941 4.320 0.026 0.000 0.316 70 A C -0.700 176.948 177.584 0.106 0.000 1.327 70 A CA -0.542 51.609 52.037 0.190 0.000 0.917 70 A CB -0.002 19.138 19.000 0.232 0.000 1.162 70 A HN 0.778 nan 8.150 nan 0.000 0.535 71 M N 3.720 123.336 119.600 0.027 0.000 2.101 71 M HA 0.369 4.865 4.480 0.026 0.000 0.340 71 M C -0.373 175.904 176.300 -0.039 0.000 1.057 71 M CA -0.422 54.857 55.300 -0.035 0.000 0.984 71 M CB 0.778 33.318 32.600 -0.101 0.000 1.560 71 M HN 0.657 nan 8.290 nan 0.000 0.435 72 K N 5.979 126.348 120.400 -0.053 0.000 2.227 72 K HA 0.512 4.848 4.320 0.026 0.000 0.280 72 K C -1.451 175.063 176.600 -0.143 0.000 1.041 72 K CA -0.385 55.849 56.287 -0.088 0.000 0.905 72 K CB 0.817 33.266 32.500 -0.085 0.000 1.068 72 K HN 0.762 nan 8.250 nan 0.000 0.470 73 I N 6.530 126.996 120.570 -0.173 0.000 2.355 73 I HA 0.238 4.424 4.170 0.026 0.000 0.288 73 I C -0.651 175.283 176.117 -0.305 0.000 0.999 73 I CA -0.806 60.304 61.300 -0.317 0.000 1.163 73 I CB 1.157 39.039 38.000 -0.198 0.000 1.316 73 I HN 0.439 nan 8.210 nan 0.000 0.454 74 L N 5.477 126.453 121.223 -0.413 0.000 2.305 74 L HA 0.363 4.719 4.340 0.026 0.000 0.284 74 L C -0.030 176.635 176.870 -0.341 0.000 1.013 74 L CA -0.650 54.022 54.840 -0.280 0.000 0.819 74 L CB 1.469 43.383 42.059 -0.243 0.000 1.227 74 L HN 0.533 nan 8.230 nan 0.000 0.417 75 D N 3.644 123.925 120.400 -0.199 0.000 2.346 75 D HA 0.019 4.675 4.640 0.026 0.000 0.260 75 D C 0.917 177.085 176.300 -0.219 0.000 1.252 75 D CA 0.151 54.036 54.000 -0.192 0.000 0.895 75 D CB 1.104 41.845 40.800 -0.098 0.000 1.097 75 D HN 0.468 nan 8.370 nan 0.000 0.489 76 K N 2.543 122.755 120.400 -0.314 0.000 2.074 76 K HA -0.215 4.121 4.320 0.026 0.000 0.209 76 K C 1.890 178.456 176.600 -0.057 0.000 1.048 76 K CA 1.308 57.388 56.287 -0.345 0.000 0.926 76 K CB 0.146 32.415 32.500 -0.385 0.000 0.713 76 K HN 0.557 nan 8.250 nan 0.000 0.444 77 Q N 0.578 120.348 119.800 -0.050 0.000 2.124 77 Q HA -0.143 4.213 4.340 0.026 0.000 0.202 77 Q C 1.891 177.869 176.000 -0.036 0.000 0.977 77 Q CA 1.331 57.125 55.803 -0.014 0.000 0.850 77 Q CB 0.025 28.751 28.738 -0.019 0.000 0.901 77 Q HN 0.271 nan 8.270 nan 0.000 0.429 78 K N -0.065 120.296 120.400 -0.064 0.000 2.103 78 K HA -0.065 4.271 4.320 0.026 0.000 0.204 78 K C 2.071 178.559 176.600 -0.187 0.000 1.052 78 K CA 0.948 57.185 56.287 -0.084 0.000 0.945 78 K CB 0.068 32.543 32.500 -0.042 0.000 0.722 78 K HN 0.015 nan 8.250 nan 0.000 0.443 79 V N 1.168 120.957 119.914 -0.208 0.000 2.343 79 V HA -0.222 3.914 4.120 0.026 0.000 0.247 79 V C 2.265 178.257 176.094 -0.169 0.000 1.051 79 V CA 1.473 63.576 62.300 -0.328 0.000 1.036 79 V CB -0.332 31.440 31.823 -0.085 0.000 0.654 79 V HN 0.068 nan 8.190 nan 0.000 0.451 80 V N -0.226 119.674 119.914 -0.024 0.000 2.295 80 V HA -0.264 3.871 4.120 0.026 0.000 0.246 80 V C 2.421 178.471 176.094 -0.073 0.000 1.049 80 V CA 2.003 64.283 62.300 -0.033 0.000 1.024 80 V CB -0.724 31.101 31.823 0.004 0.000 0.648 80 V HN 0.533 nan 8.190 nan 0.000 0.447 81 K N -0.079 120.277 120.400 -0.074 0.000 2.103 81 K HA -0.088 4.248 4.320 0.026 0.000 0.207 81 K C 1.792 178.346 176.600 -0.077 0.000 1.048 81 K CA 1.254 57.503 56.287 -0.063 0.000 0.930 81 K CB -0.232 32.239 32.500 -0.049 0.000 0.716 81 K HN 0.377 nan 8.250 nan 0.000 0.444 82 L N 0.799 121.939 121.223 -0.138 0.000 2.591 82 L HA 0.060 4.416 4.340 0.026 0.000 0.228 82 L C -0.119 176.689 176.870 -0.104 0.000 1.133 82 L CA 0.082 54.843 54.840 -0.133 0.000 0.880 82 L CB -0.181 41.724 42.059 -0.257 0.000 1.033 82 L HN 0.132 nan 8.230 nan 0.000 0.450 83 K N 0.681 121.019 120.400 -0.104 0.000 3.148 83 K HA -0.211 4.125 4.320 0.026 0.000 0.267 83 K C 0.135 176.687 176.600 -0.081 0.000 0.996 83 K CA 0.190 56.428 56.287 -0.082 0.000 0.737 83 K CB -0.965 31.505 32.500 -0.049 0.000 1.308 83 K HN 0.337 nan 8.250 nan 0.000 0.470 84 Q N -0.480 119.252 119.800 -0.112 0.000 2.157 84 Q HA 0.232 4.588 4.340 0.026 0.000 0.229 84 Q C 1.464 177.493 176.000 0.048 0.000 0.827 84 Q CA -0.048 55.746 55.803 -0.015 0.000 1.055 84 Q CB 0.343 29.020 28.738 -0.102 0.000 1.157 84 Q HN 0.485 nan 8.270 nan 0.000 0.482 85 I N 0.271 120.827 120.570 -0.023 0.000 2.099 85 I HA -0.304 3.882 4.170 0.026 0.000 0.239 85 I C 2.280 178.418 176.117 0.034 0.000 1.066 85 I CA 1.450 62.733 61.300 -0.028 0.000 1.324 85 I CB -0.001 37.842 38.000 -0.262 0.000 1.037 85 I HN 0.187 nan 8.210 nan 0.000 0.401 86 E N 0.647 120.827 120.200 -0.035 0.000 2.077 86 E HA -0.233 4.133 4.350 0.026 0.000 0.193 86 E C 2.069 178.766 176.600 0.162 0.000 0.989 86 E CA 1.686 58.097 56.400 0.018 0.000 0.800 86 E CB -0.222 29.447 29.700 -0.052 0.000 0.746 86 E HN 0.535 nan 8.360 nan 0.000 0.452 87 H N -1.481 117.695 119.070 0.176 0.000 2.387 87 H HA -0.064 4.507 4.556 0.025 0.000 0.299 87 H C 1.880 177.343 175.328 0.225 0.000 1.090 87 H CA 1.416 57.595 56.048 0.218 0.000 1.332 87 H CB 0.139 30.056 29.762 0.259 0.000 1.386 87 H HN 0.150 nan 8.280 nan 0.000 0.516 88 T N 0.877 115.657 114.554 0.376 0.000 2.777 88 T HA -0.100 4.266 4.350 0.026 0.000 0.266 88 T C 2.126 177.051 174.700 0.375 0.000 1.040 88 T CA 0.823 63.142 62.100 0.365 0.000 1.141 88 T CB -0.164 68.937 68.868 0.389 0.000 0.868 88 T HN 0.216 nan 8.240 nan 0.000 0.444 89 L N 1.050 122.478 121.223 0.342 0.000 2.093 89 L HA -0.101 4.255 4.340 0.026 0.000 0.208 89 L C 2.579 179.586 176.870 0.227 0.000 1.085 89 L CA 0.860 55.872 54.840 0.287 0.000 0.755 89 L CB -0.683 41.493 42.059 0.196 0.000 0.904 89 L HN 0.193 nan 8.230 nan 0.000 0.435 90 N N 0.272 119.131 118.700 0.265 0.000 2.043 90 N HA -0.252 4.504 4.740 0.026 0.000 0.193 90 N C 1.743 177.437 175.510 0.307 0.000 1.037 90 N CA 1.550 54.784 53.050 0.308 0.000 0.851 90 N CB -0.298 38.395 38.487 0.344 0.000 1.027 90 N HN 0.391 nan 8.380 nan 0.000 0.422 91 E N 0.883 121.255 120.200 0.287 0.000 2.049 91 E HA -0.234 4.132 4.350 0.026 0.000 0.198 91 E C 1.891 178.605 176.600 0.190 0.000 1.007 91 E CA 1.255 57.817 56.400 0.269 0.000 0.809 91 E CB 0.029 29.866 29.700 0.228 0.000 0.749 91 E HN 0.131 nan 8.360 nan 0.000 0.450 92 K N 1.030 121.520 120.400 0.151 0.000 2.025 92 K HA -0.190 4.146 4.320 0.026 0.000 0.207 92 K C 2.315 178.895 176.600 -0.034 0.000 1.049 92 K CA 1.393 57.675 56.287 -0.008 0.000 0.933 92 K CB -0.309 32.066 32.500 -0.208 0.000 0.714 92 K HN 0.066 nan 8.250 nan 0.000 0.438 93 R N 0.463 120.974 120.500 0.018 0.000 2.096 93 R HA -0.045 4.311 4.340 0.026 0.000 0.235 93 R C 2.422 178.830 176.300 0.179 0.000 1.127 93 R CA 1.289 57.386 56.100 -0.005 0.000 0.968 93 R CB -0.156 30.078 30.300 -0.110 0.000 0.861 93 R HN 0.219 nan 8.270 nan 0.000 0.440 94 I N 0.506 121.269 120.570 0.322 0.000 2.233 94 I HA -0.268 3.918 4.170 0.026 0.000 0.243 94 I C 2.197 178.436 176.117 0.204 0.000 1.093 94 I CA 0.962 62.517 61.300 0.425 0.000 1.380 94 I CB -0.205 38.072 38.000 0.463 0.000 1.067 94 I HN 0.209 nan 8.210 nan 0.000 0.413 95 L N 0.679 121.913 121.223 0.019 0.000 2.042 95 L HA -0.253 4.103 4.340 0.026 0.000 0.210 95 L C 2.606 179.450 176.870 -0.043 0.000 1.076 95 L CA 1.592 56.348 54.840 -0.139 0.000 0.749 95 L CB -0.610 41.355 42.059 -0.158 0.000 0.893 95 L HN 0.414 nan 8.230 nan 0.000 0.432 96 Q N -0.421 119.368 119.800 -0.018 0.000 2.488 96 Q HA -0.023 4.333 4.340 0.026 0.000 0.211 96 Q C 1.537 177.545 176.000 0.014 0.000 0.967 96 Q CA 1.310 57.096 55.803 -0.030 0.000 0.926 96 Q CB -0.143 28.552 28.738 -0.072 0.000 0.992 96 Q HN 0.346 nan 8.270 nan 0.000 0.506 97 A N 0.363 123.237 122.820 0.088 0.000 2.167 97 A HA 0.366 4.701 4.320 0.026 0.000 0.208 97 A C 0.786 178.572 177.584 0.338 0.000 1.198 97 A CA 0.238 52.341 52.037 0.110 0.000 0.863 97 A CB 0.196 19.151 19.000 -0.075 0.000 0.904 97 A HN 0.310 nan 8.150 nan 0.000 0.484 98 V N -1.168 118.962 119.914 0.361 0.000 3.036 98 V HA 0.655 4.791 4.120 0.026 0.000 0.308 98 V C -0.465 175.807 176.094 0.296 0.000 1.070 98 V CA -0.657 61.905 62.300 0.437 0.000 1.056 98 V CB 1.279 33.325 31.823 0.372 0.000 1.084 98 V HN 0.345 nan 8.190 nan 0.000 0.471 99 N N 1.389 120.295 118.700 0.342 0.000 2.699 99 N HA 0.477 5.233 4.740 0.026 0.000 0.271 99 N C -1.859 173.673 175.510 0.035 0.000 1.216 99 N CA -0.333 52.813 53.050 0.159 0.000 0.844 99 N CB 1.250 39.828 38.487 0.152 0.000 1.462 99 N HN 0.818 nan 8.380 nan 0.000 0.555 100 F N 3.828 123.632 119.950 -0.243 0.000 2.628 100 F HA 0.510 5.053 4.527 0.027 0.000 0.309 100 F C -1.810 173.810 175.800 -0.300 0.000 1.108 100 F CA -1.689 56.088 58.000 -0.371 0.000 0.971 100 F CB 2.182 40.812 39.000 -0.617 0.000 1.279 100 F HN 0.243 nan 8.300 nan 0.000 0.441 101 P HA -0.126 nan 4.420 nan 0.000 0.218 101 P C 0.499 177.408 177.300 -0.651 0.000 1.146 101 P CA 1.620 64.147 63.100 -0.955 0.000 0.813 101 P CB -0.011 30.701 31.700 -1.645 0.000 0.778 102 F N -1.926 118.027 119.950 0.005 0.000 2.647 102 F HA 0.279 4.822 4.527 0.027 0.000 0.300 102 F C 0.728 176.638 175.800 0.183 0.000 1.106 102 F CA -0.442 57.638 58.000 0.133 0.000 1.313 102 F CB -0.453 38.668 39.000 0.201 0.000 1.007 102 F HN -0.221 nan 8.300 nan 0.000 0.536 103 L N 0.647 122.036 121.223 0.276 0.000 2.341 103 L HA 0.480 4.836 4.340 0.026 0.000 0.278 103 L C -0.200 176.762 176.870 0.152 0.000 1.005 103 L CA -1.117 53.874 54.840 0.252 0.000 0.818 103 L CB 2.038 44.252 42.059 0.259 0.000 1.259 103 L HN -0.314 nan 8.230 nan 0.000 0.418 104 V N 3.312 123.324 119.914 0.164 0.000 2.599 104 V HA 0.006 4.142 4.120 0.026 0.000 0.300 104 V C 0.552 176.685 176.094 0.065 0.000 1.034 104 V CA -0.200 62.173 62.300 0.121 0.000 1.115 104 V CB 0.342 32.255 31.823 0.150 0.000 0.934 104 V HN 0.657 nan 8.190 nan 0.000 0.485 105 K N 3.808 124.240 120.400 0.053 0.000 2.249 105 K HA 0.364 4.700 4.320 0.026 0.000 0.280 105 K C -0.484 176.114 176.600 -0.004 0.000 1.033 105 K CA -0.712 55.583 56.287 0.013 0.000 0.946 105 K CB 1.066 33.569 32.500 0.005 0.000 1.005 105 K HN 0.434 nan 8.250 nan 0.000 0.469 106 L N 4.128 125.322 121.223 -0.049 0.000 2.283 106 L HA 0.065 4.421 4.340 0.026 0.000 0.287 106 L C 0.902 177.672 176.870 -0.167 0.000 1.073 106 L CA 0.515 55.308 54.840 -0.078 0.000 0.822 106 L CB 0.446 42.458 42.059 -0.078 0.000 1.186 106 L HN 0.604 nan 8.230 nan 0.000 0.436 107 E N 4.512 124.556 120.200 -0.260 0.000 2.060 107 E HA 0.089 4.455 4.350 0.026 0.000 0.189 107 E C -0.360 175.678 176.600 -0.937 0.000 0.974 107 E CA 1.189 57.200 56.400 -0.648 0.000 0.808 107 E CB 0.070 29.285 29.700 -0.808 0.000 0.768 107 E HN 0.519 nan 8.360 nan 0.000 0.453 108 F N -0.485 119.420 119.950 -0.075 0.000 2.613 108 F HA 0.366 4.909 4.527 0.026 0.000 0.314 108 F C -0.226 175.608 175.800 0.057 0.000 1.075 108 F CA -1.070 56.955 58.000 0.041 0.000 0.945 108 F CB 2.060 41.158 39.000 0.164 0.000 1.310 108 F HN -0.277 nan 8.300 nan 0.000 0.467 109 S N 1.429 117.330 115.700 0.335 0.000 2.543 109 S HA 0.895 5.381 4.470 0.026 0.000 0.271 109 S C -1.321 173.499 174.600 0.367 0.000 1.148 109 S CA -0.690 57.612 58.200 0.171 0.000 0.914 109 S CB 1.797 64.950 63.200 -0.078 0.000 1.096 109 S HN 0.894 nan 8.310 nan 0.000 0.471 110 F N -0.629 119.508 119.950 0.312 0.000 3.052 110 F HA 0.873 5.417 4.527 0.028 0.000 0.323 110 F C -1.597 174.464 175.800 0.434 0.000 1.178 110 F CA -1.170 57.013 58.000 0.305 0.000 0.892 110 F CB 0.990 40.084 39.000 0.156 0.000 1.416 110 F HN 0.867 nan 8.300 nan 0.000 0.488 111 K N -0.219 120.500 120.400 0.532 0.000 2.551 111 K HA 0.676 5.011 4.320 0.026 0.000 0.269 111 K C -2.319 174.469 176.600 0.313 0.000 0.949 111 K CA -0.774 55.708 56.287 0.324 0.000 0.849 111 K CB 2.905 35.481 32.500 0.128 0.000 1.411 111 K HN 0.782 nan 8.250 nan 0.000 0.432 112 D N 0.069 120.617 120.400 0.247 0.000 2.784 112 D HA 0.245 4.901 4.640 0.026 0.000 0.256 112 D C 0.279 176.631 176.300 0.086 0.000 1.129 112 D CA -0.599 53.504 54.000 0.171 0.000 1.102 112 D CB -0.018 40.894 40.800 0.187 0.000 1.330 112 D HN 0.438 nan 8.370 nan 0.000 0.626 113 N N -0.792 117.953 118.700 0.075 0.000 2.205 113 N HA -0.083 4.673 4.740 0.026 0.000 0.186 113 N C 1.163 176.677 175.510 0.007 0.000 1.015 113 N CA 1.377 54.453 53.050 0.044 0.000 0.862 113 N CB -0.151 38.363 38.487 0.046 0.000 0.986 113 N HN 0.350 nan 8.380 nan 0.000 0.429 114 S N -0.634 115.062 115.700 -0.007 0.000 2.564 114 S HA 0.219 4.704 4.470 0.026 0.000 0.231 114 S C 0.274 174.773 174.600 -0.168 0.000 1.067 114 S CA -0.315 57.849 58.200 -0.059 0.000 0.908 114 S CB 0.667 63.850 63.200 -0.028 0.000 0.809 114 S HN 0.251 nan 8.310 nan 0.000 0.491 115 N N 0.781 119.352 118.700 -0.216 0.000 2.381 115 N HA 0.554 5.310 4.740 0.026 0.000 0.294 115 N C -1.338 173.755 175.510 -0.694 0.000 1.216 115 N CA -0.442 52.304 53.050 -0.506 0.000 0.803 115 N CB 1.350 39.425 38.487 -0.686 0.000 1.372 115 N HN 0.077 nan 8.380 nan 0.000 0.500 116 L N 1.144 121.820 121.223 -0.912 0.000 2.325 116 L HA 0.512 4.867 4.340 0.026 0.000 0.278 116 L C -1.072 175.228 176.870 -0.950 0.000 1.023 116 L CA -0.773 53.491 54.840 -0.960 0.000 0.811 116 L CB 0.763 42.051 42.059 -1.284 0.000 1.249 116 L HN 0.413 nan 8.230 nan 0.000 0.431 117 Y N 2.367 122.401 120.300 -0.444 0.000 2.391 117 Y HA 0.606 5.173 4.550 0.027 0.000 0.341 117 Y C -0.174 175.514 175.900 -0.354 0.000 0.965 117 Y CA -0.644 57.111 58.100 -0.576 0.000 1.067 117 Y CB 2.133 39.795 38.460 -1.330 0.000 1.199 117 Y HN 0.401 nan 8.280 nan 0.000 0.450 118 M N 3.955 123.499 119.600 -0.094 0.000 2.197 118 M HA 0.500 4.996 4.480 0.026 0.000 0.301 118 M C -1.541 174.729 176.300 -0.050 0.000 0.987 118 M CA -0.802 54.481 55.300 -0.029 0.000 0.921 118 M CB 1.925 34.545 32.600 0.035 0.000 1.569 118 M HN 0.319 nan 8.290 nan 0.000 0.431 119 V N 5.179 125.076 119.914 -0.028 0.000 2.347 119 V HA 0.548 4.684 4.120 0.026 0.000 0.280 119 V C -0.123 175.969 176.094 -0.004 0.000 1.021 119 V CA -0.261 62.021 62.300 -0.031 0.000 0.847 119 V CB 1.265 33.062 31.823 -0.043 0.000 0.990 119 V HN 0.898 nan 8.190 nan 0.000 0.444 120 M N 2.310 121.962 119.600 0.086 0.000 2.716 120 M HA 0.548 5.044 4.480 0.026 0.000 0.307 120 M C -0.167 176.335 176.300 0.338 0.000 1.223 120 M CA -0.819 54.563 55.300 0.137 0.000 0.871 120 M CB 2.153 34.820 32.600 0.111 0.000 1.739 120 M HN 0.456 nan 8.290 nan 0.000 0.475 121 E N 0.976 121.370 120.200 0.322 0.000 2.452 121 E HA -0.045 4.320 4.350 0.026 0.000 0.261 121 E C -1.449 175.351 176.600 0.333 0.000 0.987 121 E CA 0.353 56.976 56.400 0.372 0.000 0.926 121 E CB 0.482 30.319 29.700 0.229 0.000 0.934 121 E HN 0.349 nan 8.360 nan 0.000 0.452 122 Y N 2.805 123.218 120.300 0.189 0.000 2.304 122 Y HA 0.241 4.806 4.550 0.026 0.000 0.328 122 Y C -0.625 175.377 175.900 0.169 0.000 1.123 122 Y CA -0.667 57.525 58.100 0.153 0.000 1.218 122 Y CB 0.797 39.330 38.460 0.121 0.000 1.207 122 Y HN 0.164 nan 8.280 nan 0.000 0.495 123 V N 9.814 129.456 119.914 -0.454 0.000 2.305 123 V HA 0.224 4.360 4.120 0.026 0.000 0.275 123 V C -1.978 173.853 176.094 -0.438 0.000 1.020 123 V CA -1.434 60.688 62.300 -0.296 0.000 0.811 123 V CB 1.147 32.976 31.823 0.011 0.000 1.031 123 V HN 0.743 nan 8.190 nan 0.000 0.439 124 P HA -0.080 nan 4.420 nan 0.000 0.222 124 P C 1.743 179.125 177.300 0.135 0.000 1.147 124 P CA 1.208 64.260 63.100 -0.080 0.000 0.790 124 P CB 0.303 32.065 31.700 0.104 0.000 0.780 125 G N -0.681 108.168 108.800 0.082 0.000 2.450 125 G HA2 0.118 4.094 3.960 0.026 0.000 0.220 125 G HA3 0.118 4.094 3.960 0.026 0.000 0.220 125 G C 0.841 175.794 174.900 0.089 0.000 1.130 125 G CA 0.716 45.882 45.100 0.109 0.000 0.760 125 G HN 0.635 nan 8.290 nan 0.000 0.557 126 G N -0.861 107.859 108.800 -0.133 0.000 2.710 126 G HA2 -0.089 3.887 3.960 0.026 0.000 0.668 126 G HA3 -0.089 3.887 3.960 0.026 0.000 0.668 126 G C -0.527 174.339 174.900 -0.057 0.000 1.320 126 G CA -0.297 44.464 45.100 -0.566 0.000 0.860 126 G HN 0.511 nan 8.290 nan 0.000 0.538 127 E N -0.191 119.977 120.200 -0.053 0.000 2.366 127 E HA 0.375 4.741 4.350 0.026 0.000 0.266 127 E C 1.685 178.434 176.600 0.249 0.000 1.051 127 E CA -0.178 56.310 56.400 0.146 0.000 0.884 127 E CB 1.164 30.975 29.700 0.186 0.000 1.006 127 E HN 0.577 nan 8.360 nan 0.000 0.417 128 M N 3.037 122.765 119.600 0.214 0.000 2.149 128 M HA -0.176 4.319 4.480 0.026 0.000 0.261 128 M C 1.718 178.163 176.300 0.241 0.000 1.064 128 M CA 1.545 56.971 55.300 0.210 0.000 1.102 128 M CB -0.094 32.537 32.600 0.052 0.000 1.369 128 M HN 0.721 nan 8.290 nan 0.000 0.408 129 F N 0.807 120.806 119.950 0.081 0.000 2.087 129 F HA -0.288 4.254 4.527 0.025 0.000 0.299 129 F C 2.176 177.979 175.800 0.005 0.000 1.100 129 F CA 2.408 60.434 58.000 0.043 0.000 1.226 129 F CB -0.601 38.426 39.000 0.046 0.000 0.983 129 F HN 0.179 nan 8.300 nan 0.000 0.479 130 S N -0.452 115.310 115.700 0.103 0.000 2.356 130 S HA -0.224 4.262 4.470 0.026 0.000 0.223 130 S C 1.860 176.312 174.600 -0.247 0.000 1.032 130 S CA 1.396 59.526 58.200 -0.117 0.000 1.005 130 S CB -0.729 62.370 63.200 -0.167 0.000 0.867 130 S HN 0.557 nan 8.310 nan 0.000 0.449 131 H N 0.321 119.363 119.070 -0.046 0.000 2.389 131 H HA 0.046 4.618 4.556 0.026 0.000 0.299 131 H C 2.252 177.530 175.328 -0.082 0.000 1.081 131 H CA 1.181 57.191 56.048 -0.063 0.000 1.345 131 H CB -0.529 29.189 29.762 -0.074 0.000 1.393 131 H HN 0.231 nan 8.280 nan 0.000 0.520 132 L N 1.310 122.526 121.223 -0.011 0.000 2.017 132 L HA -0.124 4.232 4.340 0.026 0.000 0.208 132 L C 2.431 179.059 176.870 -0.402 0.000 1.073 132 L CA 1.416 56.014 54.840 -0.404 0.000 0.745 132 L CB -0.288 41.480 42.059 -0.485 0.000 0.894 132 L HN -0.049 nan 8.230 nan 0.000 0.432 133 R N -0.311 119.934 120.500 -0.424 0.000 2.081 133 R HA -0.138 4.218 4.340 0.026 0.000 0.235 133 R C 2.399 178.551 176.300 -0.246 0.000 1.131 133 R CA 1.607 57.468 56.100 -0.398 0.000 0.960 133 R CB -0.808 29.155 30.300 -0.561 0.000 0.856 133 R HN 0.460 nan 8.270 nan 0.000 0.436 134 R N 0.729 121.109 120.500 -0.200 0.000 2.062 134 R HA -0.020 4.336 4.340 0.026 0.000 0.231 134 R C 2.327 178.569 176.300 -0.097 0.000 1.136 134 R CA 1.361 57.387 56.100 -0.123 0.000 0.948 134 R CB -0.258 29.984 30.300 -0.096 0.000 0.845 134 R HN 0.131 nan 8.270 nan 0.000 0.430 135 I N -0.413 120.102 120.570 -0.091 0.000 2.394 135 I HA -0.095 4.091 4.170 0.026 0.000 0.251 135 I C 1.821 177.876 176.117 -0.103 0.000 1.136 135 I CA 1.268 62.530 61.300 -0.063 0.000 1.425 135 I CB -0.149 37.849 38.000 -0.003 0.000 1.079 135 I HN 0.706 nan 8.210 nan 0.000 0.425 136 G N 1.471 110.167 108.800 -0.172 0.000 3.211 136 G HA2 -0.235 3.741 3.960 0.026 0.000 0.206 136 G HA3 -0.235 3.741 3.960 0.026 0.000 0.206 136 G C 0.445 175.190 174.900 -0.258 0.000 1.418 136 G CA 0.058 45.053 45.100 -0.175 0.000 0.958 136 G HN 0.500 nan 8.290 nan 0.000 0.567 137 R N -0.836 119.500 120.500 -0.273 0.000 2.692 137 R HA 0.706 5.062 4.340 0.026 0.000 0.269 137 R C -1.009 175.143 176.300 -0.247 0.000 1.030 137 R CA -0.999 54.883 56.100 -0.363 0.000 0.882 137 R CB 0.562 30.736 30.300 -0.210 0.000 1.250 137 R HN 0.275 nan 8.270 nan 0.000 0.465 141 P HA -0.159 nan 4.420 nan 0.000 0.217 141 P C 1.099 178.317 177.300 -0.136 0.000 1.150 141 P CA 1.367 64.350 63.100 -0.195 0.000 0.832 141 P CB -0.043 31.550 31.700 -0.179 0.000 0.787 142 H N -0.558 118.404 119.070 -0.180 0.000 2.326 142 H HA -0.043 4.529 4.556 0.027 0.000 0.301 142 H C 1.897 177.088 175.328 -0.228 0.000 1.081 142 H CA 1.245 57.127 56.048 -0.275 0.000 1.334 142 H CB -0.138 29.489 29.762 -0.224 0.000 1.385 142 H HN -0.010 nan 8.280 nan 0.000 0.504 143 A N 0.987 123.924 122.820 0.195 0.000 1.930 143 A HA -0.168 4.168 4.320 0.026 0.000 0.217 143 A C 2.346 180.103 177.584 0.288 0.000 1.175 143 A CA 1.414 53.640 52.037 0.316 0.000 0.627 143 A CB -0.601 18.613 19.000 0.357 0.000 0.815 143 A HN 0.484 nan 8.150 nan 0.000 0.443 144 R N -1.572 118.973 120.500 0.074 0.000 2.081 144 R HA -0.171 4.185 4.340 0.026 0.000 0.235 144 R C 1.932 178.210 176.300 -0.037 0.000 1.131 144 R CA 1.839 57.806 56.100 -0.223 0.000 0.960 144 R CB -0.469 29.312 30.300 -0.864 0.000 0.856 144 R HN 0.485 nan 8.270 nan 0.000 0.436 145 F N 0.552 120.349 119.950 -0.255 0.000 2.095 145 F HA -0.252 4.291 4.527 0.026 0.000 0.298 145 F C 1.490 177.171 175.800 -0.199 0.000 1.104 145 F CA 1.552 59.356 58.000 -0.326 0.000 1.232 145 F CB -0.472 38.205 39.000 -0.540 0.000 0.987 145 F HN 0.007 nan 8.300 nan 0.000 0.475 146 Y N 0.410 120.674 120.300 -0.060 0.000 2.163 146 Y HA -0.035 4.531 4.550 0.027 0.000 0.288 146 Y C 2.677 178.523 175.900 -0.091 0.000 1.136 146 Y CA 0.731 58.742 58.100 -0.148 0.000 1.147 146 Y CB -1.665 36.821 38.460 0.044 0.000 0.987 146 Y HN 0.157 nan 8.280 nan 0.000 0.509 147 A N 0.277 123.259 122.820 0.271 0.000 1.908 147 A HA -0.177 4.159 4.320 0.026 0.000 0.218 147 A C 2.524 180.280 177.584 0.287 0.000 1.181 147 A CA 2.146 54.395 52.037 0.353 0.000 0.627 147 A CB -1.274 18.105 19.000 0.632 0.000 0.818 147 A HN 0.401 nan 8.150 nan 0.000 0.445 148 A N -0.647 122.304 122.820 0.219 0.000 1.940 148 A HA -0.251 4.084 4.320 0.026 0.000 0.219 148 A C 2.112 179.750 177.584 0.090 0.000 1.176 148 A CA 1.780 53.885 52.037 0.112 0.000 0.631 148 A CB -0.597 18.251 19.000 -0.253 0.000 0.814 148 A HN 0.695 nan 8.150 nan 0.000 0.446 149 Q N -0.728 118.939 119.800 -0.222 0.000 2.119 149 Q HA -0.086 4.270 4.340 0.026 0.000 0.201 149 Q C 1.935 177.788 176.000 -0.245 0.000 0.972 149 Q CA 1.127 56.616 55.803 -0.524 0.000 0.847 149 Q CB -0.239 27.845 28.738 -1.090 0.000 0.903 149 Q HN 0.603 nan 8.270 nan 0.000 0.433 150 I N 0.215 120.668 120.570 -0.196 0.000 2.252 150 I HA -0.188 3.998 4.170 0.026 0.000 0.245 150 I C 2.304 178.235 176.117 -0.310 0.000 1.102 150 I CA 0.982 62.072 61.300 -0.350 0.000 1.385 150 I CB -1.079 36.704 38.000 -0.362 0.000 1.064 150 I HN 0.051 nan 8.210 nan 0.000 0.414 151 V N 1.257 121.188 119.914 0.028 0.000 2.287 151 V HA -0.267 3.869 4.120 0.026 0.000 0.248 151 V C 2.629 178.836 176.094 0.189 0.000 1.053 151 V CA 1.618 64.053 62.300 0.225 0.000 1.027 151 V CB -0.592 31.344 31.823 0.188 0.000 0.646 151 V HN 0.326 nan 8.190 nan 0.000 0.447 152 L N -0.520 120.834 121.223 0.217 0.000 2.093 152 L HA -0.148 4.208 4.340 0.026 0.000 0.208 152 L C 2.612 179.590 176.870 0.180 0.000 1.085 152 L CA 1.818 56.842 54.840 0.306 0.000 0.755 152 L CB -0.980 41.442 42.059 0.605 0.000 0.904 152 L HN 0.350 nan 8.230 nan 0.000 0.435 153 T N -0.342 114.284 114.554 0.119 0.000 2.777 153 T HA -0.120 4.245 4.350 0.026 0.000 0.266 153 T C 1.685 176.332 174.700 -0.088 0.000 1.040 153 T CA 1.154 63.185 62.100 -0.116 0.000 1.141 153 T CB -0.200 68.663 68.868 -0.009 0.000 0.868 153 T HN 0.064 nan 8.240 nan 0.000 0.444 154 F N 1.564 121.339 119.950 -0.290 0.000 2.186 154 F HA 0.079 4.621 4.527 0.026 0.000 0.299 154 F C 2.452 177.927 175.800 -0.542 0.000 1.090 154 F CA 0.213 57.813 58.000 -0.667 0.000 1.307 154 F CB -0.930 37.453 39.000 -1.028 0.000 1.019 154 F HN 0.286 nan 8.300 nan 0.000 0.489 155 E N -0.680 119.565 120.200 0.076 0.000 2.085 155 E HA -0.297 4.068 4.350 0.026 0.000 0.194 155 E C 2.273 178.894 176.600 0.033 0.000 0.994 155 E CA 1.377 57.853 56.400 0.127 0.000 0.801 155 E CB -0.441 29.342 29.700 0.138 0.000 0.743 155 E HN 0.445 nan 8.360 nan 0.000 0.453 156 Y N 1.036 121.220 120.300 -0.193 0.000 2.133 156 Y HA -0.174 4.391 4.550 0.026 0.000 0.287 156 Y C 1.960 177.729 175.900 -0.219 0.000 1.134 156 Y CA 1.675 59.620 58.100 -0.258 0.000 1.133 156 Y CB -0.308 37.693 38.460 -0.765 0.000 0.987 156 Y HN 0.003 nan 8.280 nan 0.000 0.502 157 L N -0.542 120.536 121.223 -0.243 0.000 2.017 157 L HA -0.285 4.071 4.340 0.026 0.000 0.208 157 L C 2.467 179.212 176.870 -0.209 0.000 1.073 157 L CA 2.000 56.686 54.840 -0.257 0.000 0.745 157 L CB -0.910 41.120 42.059 -0.049 0.000 0.894 157 L HN 0.385 nan 8.230 nan 0.000 0.432 158 H N -0.921 118.034 119.070 -0.192 0.000 2.421 158 H HA -0.130 4.442 4.556 0.026 0.000 0.298 158 H C 2.521 177.742 175.328 -0.178 0.000 1.087 158 H CA 1.070 57.019 56.048 -0.166 0.000 1.330 158 H CB 0.111 29.832 29.762 -0.067 0.000 1.388 158 H HN 0.424 nan 8.280 nan 0.000 0.526 159 S N 0.892 116.543 115.700 -0.080 0.000 2.447 159 S HA -0.067 4.419 4.470 0.026 0.000 0.233 159 S C 1.660 176.106 174.600 -0.256 0.000 1.006 159 S CA 0.664 58.783 58.200 -0.134 0.000 0.957 159 S CB -0.277 62.851 63.200 -0.120 0.000 0.773 159 S HN 0.344 nan 8.310 nan 0.000 0.507 160 L N 1.155 122.127 121.223 -0.419 0.000 2.653 160 L HA 0.243 4.599 4.340 0.026 0.000 0.231 160 L C -0.187 176.410 176.870 -0.455 0.000 1.153 160 L CA -0.006 54.477 54.840 -0.596 0.000 0.933 160 L CB -0.492 40.887 42.059 -1.134 0.000 1.175 160 L HN 0.146 nan 8.230 nan 0.000 0.473 161 D N 0.338 120.571 120.400 -0.278 0.000 2.981 161 D HA -0.158 4.498 4.640 0.026 0.000 0.223 161 D C -0.120 176.062 176.300 -0.197 0.000 1.151 161 D CA 0.796 54.671 54.000 -0.209 0.000 0.827 161 D CB -1.329 39.352 40.800 -0.198 0.000 1.101 161 D HN 0.285 nan 8.370 nan 0.000 0.426 162 L N 0.830 121.944 121.223 -0.181 0.000 2.295 162 L HA 0.523 4.878 4.340 0.026 0.000 0.285 162 L C 0.814 177.686 176.870 0.003 0.000 1.035 162 L CA -0.680 54.107 54.840 -0.088 0.000 0.806 162 L CB 1.482 43.490 42.059 -0.085 0.000 1.214 162 L HN -0.118 nan 8.230 nan 0.000 0.426 163 I N 1.982 122.546 120.570 -0.009 0.000 2.412 163 I HA 0.137 4.323 4.170 0.026 0.000 0.296 163 I C 0.084 176.215 176.117 0.023 0.000 0.987 163 I CA -0.523 60.761 61.300 -0.027 0.000 1.180 163 I CB 1.810 39.766 38.000 -0.073 0.000 1.340 163 I HN 0.600 nan 8.210 nan 0.000 0.455 164 Y N 5.812 126.007 120.300 -0.175 0.000 2.205 164 Y HA 0.091 4.658 4.550 0.028 0.000 0.292 164 Y C 1.314 177.149 175.900 -0.107 0.000 1.119 164 Y CA 0.950 58.926 58.100 -0.207 0.000 1.117 164 Y CB 0.267 38.579 38.460 -0.247 0.000 1.037 164 Y HN 0.534 nan 8.280 nan 0.000 0.510 165 R N 0.184 120.588 120.500 -0.161 0.000 3.872 165 R HA -0.212 4.144 4.340 0.026 0.000 0.341 165 R C -0.842 175.334 176.300 -0.206 0.000 1.172 165 R CA 0.987 56.990 56.100 -0.162 0.000 0.901 165 R CB -2.152 28.080 30.300 -0.114 0.000 1.422 165 R HN 0.429 nan 8.270 nan 0.000 0.523 166 D N 0.047 120.229 120.400 -0.363 0.000 3.279 166 D HA 0.112 4.768 4.640 0.026 0.000 0.336 166 D C -0.979 175.359 176.300 0.063 0.000 1.512 166 D CA -0.428 53.455 54.000 -0.194 0.000 0.754 166 D CB 0.355 41.027 40.800 -0.212 0.000 1.278 166 D HN 0.067 nan 8.370 nan 0.000 0.553 167 L N 2.276 123.686 121.223 0.312 0.000 2.462 167 L HA 0.376 4.732 4.340 0.026 0.000 0.272 167 L C -0.135 176.615 176.870 -0.201 0.000 1.166 167 L CA 0.861 55.892 54.840 0.318 0.000 0.880 167 L CB -0.107 42.215 42.059 0.438 0.000 1.142 167 L HN 0.252 nan 8.230 nan 0.000 0.473 168 K N 2.831 123.116 120.400 -0.192 0.000 2.703 168 K HA 0.354 4.690 4.320 0.026 0.000 0.285 168 K C -2.859 173.708 176.600 -0.055 0.000 1.014 168 K CA -1.295 54.738 56.287 -0.424 0.000 0.858 168 K CB 0.495 32.677 32.500 -0.530 0.000 1.467 168 K HN 0.060 nan 8.250 nan 0.000 0.383 169 P HA -0.167 nan 4.420 nan 0.000 0.219 169 P C 0.339 177.753 177.300 0.189 0.000 1.146 169 P CA 1.362 64.569 63.100 0.177 0.000 0.808 169 P CB 0.161 32.037 31.700 0.293 0.000 0.779 170 E N -0.961 119.313 120.200 0.122 0.000 2.204 170 E HA -0.109 4.257 4.350 0.026 0.000 0.195 170 E C 1.003 177.646 176.600 0.071 0.000 0.990 170 E CA 0.858 57.278 56.400 0.033 0.000 0.821 170 E CB -0.619 28.998 29.700 -0.138 0.000 0.750 170 E HN 0.248 nan 8.360 nan 0.000 0.477 171 N N -0.117 118.631 118.700 0.079 0.000 2.251 171 N HA 0.140 4.895 4.740 0.026 0.000 0.217 171 N C -0.821 174.770 175.510 0.135 0.000 1.124 171 N CA 0.167 53.290 53.050 0.122 0.000 0.843 171 N CB 0.554 39.138 38.487 0.161 0.000 1.024 171 N HN 0.084 nan 8.380 nan 0.000 0.501 172 L N 1.198 122.488 121.223 0.111 0.000 2.342 172 L HA 0.472 4.828 4.340 0.026 0.000 0.276 172 L C -0.383 176.543 176.870 0.094 0.000 0.997 172 L CA -0.472 54.415 54.840 0.079 0.000 0.838 172 L CB 1.715 43.782 42.059 0.013 0.000 1.224 172 L HN -0.219 nan 8.230 nan 0.000 0.416 173 L N 3.914 125.209 121.223 0.119 0.000 2.360 173 L HA 0.525 4.880 4.340 0.026 0.000 0.271 173 L C -0.326 176.609 176.870 0.108 0.000 1.057 173 L CA -0.862 54.059 54.840 0.136 0.000 0.803 173 L CB 1.830 43.994 42.059 0.175 0.000 1.207 173 L HN 0.391 nan 8.230 nan 0.000 0.445 174 I N 1.530 122.168 120.570 0.113 0.000 2.355 174 I HA 0.194 4.380 4.170 0.026 0.000 0.288 174 I C -0.215 175.973 176.117 0.119 0.000 0.999 174 I CA -0.739 60.630 61.300 0.114 0.000 1.163 174 I CB 0.876 38.931 38.000 0.093 0.000 1.316 174 I HN 0.558 nan 8.210 nan 0.000 0.454 175 D N 5.014 125.500 120.400 0.144 0.000 2.447 175 D HA 0.094 4.750 4.640 0.026 0.000 0.265 175 D C 0.699 177.052 176.300 0.088 0.000 1.250 175 D CA -0.334 53.737 54.000 0.117 0.000 1.046 175 D CB 0.668 41.548 40.800 0.133 0.000 1.095 175 D HN 0.456 nan 8.370 nan 0.000 0.555 176 Q N -1.392 118.444 119.800 0.059 0.000 2.291 176 Q HA -0.159 4.197 4.340 0.026 0.000 0.206 176 Q C 1.385 177.385 176.000 0.001 0.000 0.976 176 Q CA 1.158 56.967 55.803 0.010 0.000 0.875 176 Q CB -0.099 28.613 28.738 -0.044 0.000 0.927 176 Q HN 0.432 nan 8.270 nan 0.000 0.450 177 Q N -1.092 118.754 119.800 0.077 0.000 2.403 177 Q HA 0.125 4.481 4.340 0.026 0.000 0.203 177 Q C 0.930 177.057 176.000 0.211 0.000 0.932 177 Q CA 0.738 56.627 55.803 0.145 0.000 0.945 177 Q CB 0.739 29.600 28.738 0.204 0.000 1.045 177 Q HN 0.479 nan 8.270 nan 0.000 0.511 178 G N -1.178 107.714 108.800 0.154 0.000 2.157 178 G HA2 -0.305 3.671 3.960 0.026 0.000 0.248 178 G HA3 -0.305 3.671 3.960 0.026 0.000 0.248 178 G C -0.314 174.756 174.900 0.284 0.000 0.979 178 G CA -0.171 44.998 45.100 0.114 0.000 0.650 178 G HN 0.281 nan 8.290 nan 0.000 0.529 179 Y N -0.136 120.332 120.300 0.281 0.000 2.374 179 Y HA 0.678 5.244 4.550 0.026 0.000 0.322 179 Y C 1.460 177.489 175.900 0.216 0.000 1.275 179 Y CA -0.857 57.424 58.100 0.302 0.000 1.307 179 Y CB 0.685 39.320 38.460 0.291 0.000 1.282 179 Y HN 0.117 nan 8.280 nan 0.000 0.509 180 I N 2.170 122.910 120.570 0.285 0.000 2.519 180 I HA 0.141 4.327 4.170 0.026 0.000 0.287 180 I C -0.484 175.780 176.117 0.245 0.000 1.047 180 I CA -0.491 60.897 61.300 0.147 0.000 1.381 180 I CB 0.671 38.655 38.000 -0.026 0.000 1.417 180 I HN 0.340 nan 8.210 nan 0.000 0.540 181 Q N 5.537 125.448 119.800 0.185 0.000 2.347 181 Q HA 0.341 4.697 4.340 0.026 0.000 0.265 181 Q C -0.910 175.200 176.000 0.184 0.000 1.024 181 Q CA -0.634 55.293 55.803 0.205 0.000 0.731 181 Q CB 2.263 31.109 28.738 0.180 0.000 1.245 181 Q HN 0.376 nan 8.270 nan 0.000 0.472 182 V N 3.158 123.194 119.914 0.204 0.000 2.572 182 V HA 0.304 4.440 4.120 0.026 0.000 0.291 182 V C 0.851 177.131 176.094 0.310 0.000 1.039 182 V CA 0.228 62.642 62.300 0.190 0.000 1.055 182 V CB 0.826 32.712 31.823 0.107 0.000 0.969 182 V HN 0.870 nan 8.190 nan 0.000 0.482 183 T N 0.491 115.228 114.554 0.306 0.000 2.888 183 T HA 0.593 4.959 4.350 0.026 0.000 0.288 183 T C -0.476 174.460 174.700 0.394 0.000 1.063 183 T CA -0.538 61.769 62.100 0.344 0.000 1.010 183 T CB 1.692 70.699 68.868 0.231 0.000 1.214 183 T HN 0.683 nan 8.240 nan 0.000 0.533 184 D N -0.271 120.331 120.400 0.337 0.000 4.044 184 D HA -0.159 4.497 4.640 0.026 0.000 0.242 184 D C -0.937 175.502 176.300 0.232 0.000 1.076 184 D CA 0.185 54.305 54.000 0.199 0.000 1.171 184 D CB -1.258 39.571 40.800 0.049 0.000 0.866 184 D HN 0.537 nan 8.370 nan 0.000 0.413 185 F N 1.118 121.107 119.950 0.066 0.000 2.730 185 F HA 0.389 4.933 4.527 0.028 0.000 0.295 185 F C 2.158 177.923 175.800 -0.058 0.000 1.143 185 F CA 0.200 58.244 58.000 0.073 0.000 1.367 185 F CB 0.473 39.581 39.000 0.180 0.000 0.970 185 F HN 0.389 nan 8.300 nan 0.000 0.514 186 G N -0.325 108.402 108.800 -0.123 0.000 2.450 186 G HA2 -0.267 3.709 3.960 0.026 0.000 0.220 186 G HA3 -0.267 3.709 3.960 0.026 0.000 0.220 186 G C 1.146 175.783 174.900 -0.437 0.000 1.130 186 G CA 0.852 45.752 45.100 -0.333 0.000 0.760 186 G HN 0.312 nan 8.290 nan 0.000 0.557 187 F N 0.979 120.826 119.950 -0.171 0.000 2.661 187 F HA 0.592 5.137 4.527 0.029 0.000 0.306 187 F C 1.425 177.115 175.800 -0.184 0.000 1.094 187 F CA -1.238 56.591 58.000 -0.285 0.000 1.254 187 F CB -0.050 38.759 39.000 -0.319 0.000 1.040 187 F HN 0.144 nan 8.300 nan 0.000 0.562 188 A N 1.544 124.390 122.820 0.044 0.000 2.498 188 A HA 0.413 4.749 4.320 0.026 0.000 0.239 188 A C 0.319 178.028 177.584 0.208 0.000 1.068 188 A CA 0.110 52.223 52.037 0.127 0.000 0.766 188 A CB 0.187 19.384 19.000 0.328 0.000 1.003 188 A HN 0.318 nan 8.150 nan 0.000 0.497 189 K N 1.483 121.986 120.400 0.171 0.000 2.543 189 K HA 0.389 4.725 4.320 0.026 0.000 0.255 189 K C -0.882 175.778 176.600 0.100 0.000 0.934 189 K CA -0.618 55.776 56.287 0.178 0.000 0.810 189 K CB 1.540 34.133 32.500 0.155 0.000 1.315 189 K HN 0.766 nan 8.250 nan 0.000 0.433 190 R N 3.341 123.903 120.500 0.103 0.000 2.196 190 R HA 0.416 4.772 4.340 0.026 0.000 0.340 190 R C -1.518 174.770 176.300 -0.020 0.000 1.043 190 R CA -0.402 55.668 56.100 -0.050 0.000 0.883 190 R CB 1.084 31.208 30.300 -0.294 0.000 1.078 190 R HN 0.351 nan 8.270 nan 0.000 0.462 191 V N 4.888 124.761 119.914 -0.069 0.000 2.777 191 V HA 0.269 4.405 4.120 0.026 0.000 0.306 191 V C -0.459 175.571 176.094 -0.107 0.000 1.112 191 V CA -0.615 61.643 62.300 -0.070 0.000 0.917 191 V CB 2.241 34.010 31.823 -0.090 0.000 1.018 191 V HN 0.910 nan 8.190 nan 0.000 0.426 192 K N 3.507 123.855 120.400 -0.087 0.000 2.308 192 K HA 0.333 4.669 4.320 0.026 0.000 0.197 192 K C 1.058 177.597 176.600 -0.103 0.000 1.049 192 K CA 0.825 57.058 56.287 -0.090 0.000 0.991 192 K CB 0.568 33.032 32.500 -0.060 0.000 0.836 192 K HN 0.809 nan 8.250 nan 0.000 0.500 193 G N 1.654 110.388 108.800 -0.109 0.000 2.630 193 G HA2 0.142 4.118 3.960 0.026 0.000 0.223 193 G HA3 0.142 4.118 3.960 0.026 0.000 0.223 193 G C -0.452 174.296 174.900 -0.254 0.000 1.434 193 G CA -0.510 44.507 45.100 -0.139 0.000 1.057 193 G HN 0.173 nan 8.290 nan 0.000 0.570 194 R N -1.864 118.414 120.500 -0.369 0.000 2.549 194 R HA 0.683 5.039 4.340 0.026 0.000 0.267 194 R C -0.850 174.819 176.300 -1.052 0.000 1.045 194 R CA -0.358 55.354 56.100 -0.646 0.000 1.115 194 R CB 1.189 31.102 30.300 -0.646 0.000 1.121 194 R HN 0.428 nan 8.270 nan 0.000 0.543 195 T N -0.574 113.197 114.554 -1.305 0.000 2.865 195 T HA 0.571 4.937 4.350 0.026 0.000 0.294 195 T C -1.450 172.408 174.700 -1.403 0.000 1.119 195 T CA -0.703 60.641 62.100 -1.260 0.000 1.007 195 T CB 1.022 69.486 68.868 -0.673 0.000 1.225 195 T HN 0.586 nan 8.240 nan 0.000 0.515 199 C N 1.576 120.704 119.300 -0.286 0.000 3.311 199 C HA 1.077 5.553 4.460 0.026 0.000 0.325 199 C C 0.401 175.025 174.990 -0.610 0.000 1.352 199 C CA 0.058 58.694 59.018 -0.637 0.000 1.308 199 C CB 1.169 28.221 27.740 -1.147 0.000 1.619 199 C HN 2.395 nan 8.230 nan 0.000 0.469 200 G N 0.885 109.273 108.800 -0.687 0.000 2.280 200 G HA2 0.438 4.414 3.960 0.026 0.000 0.277 200 G HA3 0.438 4.414 3.960 0.026 0.000 0.277 200 G C -0.899 173.983 174.900 -0.029 0.000 1.288 200 G CA -0.019 44.925 45.100 -0.260 0.000 1.075 200 G HN 1.461 nan 8.290 nan 0.000 0.480 201 T N 2.549 117.151 114.554 0.080 0.000 2.824 201 T HA 0.603 4.969 4.350 0.026 0.000 0.282 201 T C -1.510 173.339 174.700 0.248 0.000 0.993 201 T CA -0.654 61.545 62.100 0.165 0.000 0.967 201 T CB 2.433 71.402 68.868 0.168 0.000 0.960 201 T HN 0.274 nan 8.240 nan 0.000 0.441 202 P HA -0.187 nan 4.420 nan 0.000 0.218 202 P C 1.216 178.693 177.300 0.295 0.000 1.165 202 P CA 1.319 64.606 63.100 0.311 0.000 0.922 202 P CB 0.252 32.034 31.700 0.136 0.000 0.794 203 E N -2.572 117.803 120.200 0.291 0.000 2.267 203 E HA -0.170 4.195 4.350 0.026 0.000 0.197 203 E C 1.197 177.931 176.600 0.225 0.000 0.998 203 E CA 1.090 57.648 56.400 0.263 0.000 0.830 203 E CB -0.609 29.248 29.700 0.262 0.000 0.751 203 E HN 0.470 nan 8.360 nan 0.000 0.491 204 Y N -0.659 119.802 120.300 0.269 0.000 2.467 204 Y HA 0.261 4.825 4.550 0.024 0.000 0.250 204 Y C 0.109 176.186 175.900 0.295 0.000 1.155 204 Y CA -0.356 57.933 58.100 0.316 0.000 1.249 204 Y CB 0.417 39.028 38.460 0.251 0.000 1.146 204 Y HN -0.122 nan 8.280 nan 0.000 0.524 205 L N 1.028 122.416 121.223 0.274 0.000 2.410 205 L HA 0.337 4.692 4.340 0.026 0.000 0.273 205 L C 0.743 177.459 176.870 -0.256 0.000 1.152 205 L CA -0.640 54.204 54.840 0.007 0.000 0.855 205 L CB 0.499 42.528 42.059 -0.051 0.000 1.129 205 L HN 0.107 nan 8.230 nan 0.000 0.463 206 A N 5.644 128.124 122.820 -0.567 0.000 2.386 206 A HA 0.333 4.669 4.320 0.026 0.000 0.248 206 A C -1.573 175.480 177.584 -0.886 0.000 1.082 206 A CA -1.138 50.165 52.037 -1.223 0.000 0.789 206 A CB 0.078 18.577 19.000 -0.835 0.000 1.025 206 A HN 0.601 nan 8.150 nan 0.000 0.490 207 P HA -0.217 nan 4.420 nan 0.000 0.216 207 P C 1.299 178.360 177.300 -0.398 0.000 1.153 207 P CA 1.745 64.494 63.100 -0.586 0.000 0.858 207 P CB 0.064 31.450 31.700 -0.523 0.000 0.789 208 E N 0.024 120.002 120.200 -0.370 0.000 2.204 208 E HA -0.144 4.221 4.350 0.026 0.000 0.195 208 E C 1.971 178.438 176.600 -0.221 0.000 0.990 208 E CA 1.152 57.419 56.400 -0.222 0.000 0.821 208 E CB -1.165 28.452 29.700 -0.139 0.000 0.750 208 E HN 0.293 nan 8.360 nan 0.000 0.477 209 I N 1.134 121.473 120.570 -0.385 0.000 2.233 209 I HA -0.205 3.981 4.170 0.026 0.000 0.243 209 I C 2.700 178.635 176.117 -0.303 0.000 1.093 209 I CA 0.938 61.992 61.300 -0.410 0.000 1.380 209 I CB -0.283 37.359 38.000 -0.597 0.000 1.067 209 I HN -0.000 nan 8.210 nan 0.000 0.413 210 I N 0.746 121.101 120.570 -0.358 0.000 2.286 210 I HA -0.269 3.917 4.170 0.026 0.000 0.248 210 I C 1.964 177.927 176.117 -0.257 0.000 1.115 210 I CA 1.436 62.505 61.300 -0.385 0.000 1.392 210 I CB -0.223 37.530 38.000 -0.411 0.000 1.065 210 I HN 0.218 nan 8.210 nan 0.000 0.418 211 L N 0.269 121.376 121.223 -0.195 0.000 2.627 211 L HA 0.097 4.453 4.340 0.026 0.000 0.232 211 L C 0.662 177.492 176.870 -0.066 0.000 1.150 211 L CA -0.045 54.722 54.840 -0.121 0.000 0.917 211 L CB -0.325 41.670 42.059 -0.107 0.000 1.104 211 L HN 0.180 nan 8.230 nan 0.000 0.445 212 S N 0.141 115.806 115.700 -0.057 0.000 3.682 212 S HA -0.174 4.312 4.470 0.026 0.000 0.354 212 S C 0.261 174.918 174.600 0.094 0.000 1.034 212 S CA 0.920 59.133 58.200 0.022 0.000 1.084 212 S CB -1.251 61.951 63.200 0.005 0.000 0.903 212 S HN 0.499 nan 8.310 nan 0.000 0.470 213 K N 0.458 120.916 120.400 0.097 0.000 2.139 213 K HA 0.564 4.900 4.320 0.026 0.000 0.243 213 K C 0.863 177.572 176.600 0.182 0.000 0.983 213 K CA -0.378 55.989 56.287 0.132 0.000 0.890 213 K CB 0.793 33.325 32.500 0.052 0.000 1.090 213 K HN 0.233 nan 8.250 nan 0.000 0.445 214 G N 1.714 110.582 108.800 0.113 0.000 2.356 214 G HA2 0.243 4.219 3.960 0.026 0.000 0.273 214 G HA3 0.243 4.219 3.960 0.026 0.000 0.273 214 G C -0.777 173.965 174.900 -0.263 0.000 1.213 214 G CA 0.046 44.944 45.100 -0.336 0.000 0.955 214 G HN 0.532 nan 8.290 nan 0.000 0.454 215 Y N 1.391 121.461 120.300 -0.383 0.000 2.630 215 Y HA 0.771 5.338 4.550 0.028 0.000 0.337 215 Y C -0.031 175.698 175.900 -0.286 0.000 1.051 215 Y CA -1.602 56.339 58.100 -0.266 0.000 1.121 215 Y CB 1.464 39.796 38.460 -0.213 0.000 1.299 215 Y HN 0.547 nan 8.280 nan 0.000 0.498 216 N N -0.692 118.002 118.700 -0.010 0.000 3.455 216 N HA 0.305 5.061 4.740 0.026 0.000 0.358 216 N C -0.294 175.189 175.510 -0.044 0.000 1.580 216 N CA -0.956 52.028 53.050 -0.110 0.000 0.692 216 N CB 0.497 38.902 38.487 -0.137 0.000 1.978 216 N HN 0.620 nan 8.380 nan 0.000 0.651 217 K N -0.555 119.734 120.400 -0.185 0.000 2.515 217 K HA 0.115 4.450 4.320 0.026 0.000 0.196 217 K C 1.377 177.849 176.600 -0.214 0.000 1.038 217 K CA 0.852 56.908 56.287 -0.384 0.000 0.967 217 K CB -0.358 31.644 32.500 -0.829 0.000 0.780 217 K HN 0.544 nan 8.250 nan 0.000 0.483 218 A N 1.316 124.149 122.820 0.021 0.000 2.070 218 A HA -0.119 4.217 4.320 0.026 0.000 0.220 218 A C 2.302 180.007 177.584 0.202 0.000 1.159 218 A CA 1.467 53.637 52.037 0.222 0.000 0.656 218 A CB -0.677 18.437 19.000 0.189 0.000 0.800 218 A HN 0.226 nan 8.150 nan 0.000 0.453 219 V N -2.260 117.689 119.914 0.059 0.000 2.515 219 V HA -0.185 3.951 4.120 0.026 0.000 0.250 219 V C 1.686 177.834 176.094 0.090 0.000 1.058 219 V CA 2.260 64.573 62.300 0.022 0.000 1.064 219 V CB -0.772 30.943 31.823 -0.180 0.000 0.675 219 V HN 0.358 nan 8.190 nan 0.000 0.461 220 D N -0.044 120.306 120.400 -0.083 0.000 2.144 220 D HA -0.113 4.542 4.640 0.026 0.000 0.200 220 D C 1.824 178.126 176.300 0.003 0.000 0.978 220 D CA 1.707 55.550 54.000 -0.261 0.000 0.833 220 D CB -0.311 39.957 40.800 -0.887 0.000 0.961 220 D HN 0.727 nan 8.370 nan 0.000 0.470 221 W N 0.422 121.890 121.300 0.280 0.000 2.436 221 W HA -0.067 4.609 4.660 0.026 0.000 0.284 221 W C 2.365 179.096 176.519 0.352 0.000 1.225 221 W CA -0.286 57.271 57.345 0.354 0.000 1.271 221 W CB -0.368 29.271 29.460 0.298 0.000 1.114 221 W HN 0.067 nan 8.180 nan 0.000 0.559 222 W N 1.499 123.017 121.300 0.363 0.000 2.355 222 W HA -0.225 4.450 4.660 0.026 0.000 0.309 222 W C 2.044 178.732 176.519 0.280 0.000 1.206 222 W CA 2.432 59.935 57.345 0.263 0.000 1.284 222 W CB -0.902 28.653 29.460 0.158 0.000 1.145 222 W HN -0.091 nan 8.180 nan 0.000 0.502 223 A N 1.065 124.231 122.820 0.578 0.000 1.940 223 A HA -0.233 4.102 4.320 0.026 0.000 0.219 223 A C 1.985 179.865 177.584 0.494 0.000 1.176 223 A CA 1.846 54.228 52.037 0.574 0.000 0.631 223 A CB -1.189 18.140 19.000 0.549 0.000 0.814 223 A HN 0.352 nan 8.150 nan 0.000 0.446 224 L N 0.210 121.723 121.223 0.484 0.000 2.042 224 L HA -0.055 4.301 4.340 0.026 0.000 0.210 224 L C 2.361 179.405 176.870 0.291 0.000 1.076 224 L CA 2.346 57.446 54.840 0.433 0.000 0.749 224 L CB -1.128 41.274 42.059 0.571 0.000 0.893 224 L HN 0.294 nan 8.230 nan 0.000 0.432 225 G N -1.132 107.775 108.800 0.178 0.000 2.418 225 G HA2 -0.202 3.774 3.960 0.026 0.000 0.217 225 G HA3 -0.202 3.774 3.960 0.026 0.000 0.217 225 G C 1.510 176.395 174.900 -0.024 0.000 1.158 225 G CA 1.116 46.220 45.100 0.006 0.000 0.771 225 G HN 0.350 nan 8.290 nan 0.000 0.545 226 V N 0.698 120.560 119.914 -0.087 0.000 2.343 226 V HA -0.124 4.012 4.120 0.026 0.000 0.247 226 V C 2.655 178.771 176.094 0.036 0.000 1.051 226 V CA 1.581 63.772 62.300 -0.181 0.000 1.036 226 V CB -0.506 31.044 31.823 -0.455 0.000 0.654 226 V HN 0.349 nan 8.190 nan 0.000 0.451 227 L N 0.124 121.545 121.223 0.329 0.000 1.994 227 L HA -0.134 4.222 4.340 0.026 0.000 0.208 227 L C 2.224 179.259 176.870 0.275 0.000 1.071 227 L CA 1.941 57.045 54.840 0.439 0.000 0.745 227 L CB -0.501 41.814 42.059 0.427 0.000 0.892 227 L HN 0.207 nan 8.230 nan 0.000 0.431 228 I N -1.613 119.087 120.570 0.216 0.000 2.208 228 I HA -0.353 3.833 4.170 0.026 0.000 0.245 228 I C 2.413 178.579 176.117 0.081 0.000 1.097 228 I CA 1.727 63.104 61.300 0.129 0.000 1.363 228 I CB -0.558 37.447 38.000 0.007 0.000 1.051 228 I HN 0.363 nan 8.210 nan 0.000 0.413 229 Y N 1.695 121.995 120.300 0.001 0.000 2.097 229 Y HA -0.333 4.236 4.550 0.030 0.000 0.282 229 Y C 2.642 178.563 175.900 0.034 0.000 1.152 229 Y CA 2.248 60.389 58.100 0.068 0.000 1.136 229 Y CB -0.357 38.093 38.460 -0.017 0.000 0.975 229 Y HN 0.181 nan 8.280 nan 0.000 0.498 230 E N -0.428 119.942 120.200 0.285 0.000 2.110 230 E HA -0.236 4.130 4.350 0.026 0.000 0.193 230 E C 2.163 178.754 176.600 -0.015 0.000 0.988 230 E CA 1.571 58.057 56.400 0.142 0.000 0.804 230 E CB -0.213 29.595 29.700 0.180 0.000 0.745 230 E HN 0.558 nan 8.360 nan 0.000 0.458 231 M N -0.027 119.595 119.600 0.037 0.000 2.117 231 M HA -0.127 4.369 4.480 0.026 0.000 0.262 231 M C 2.376 178.625 176.300 -0.086 0.000 1.065 231 M CA 1.589 56.874 55.300 -0.026 0.000 1.114 231 M CB -0.073 32.683 32.600 0.260 0.000 1.361 231 M HN 0.217 nan 8.290 nan 0.000 0.408 232 A N -0.499 122.293 122.820 -0.047 0.000 2.021 232 A HA 0.258 4.593 4.320 0.026 0.000 0.216 232 A C 2.179 179.811 177.584 0.079 0.000 1.163 232 A CA 1.312 53.303 52.037 -0.075 0.000 0.676 232 A CB -0.407 18.344 19.000 -0.416 0.000 0.818 232 A HN 0.460 nan 8.150 nan 0.000 0.453 233 A N -2.200 120.591 122.820 -0.048 0.000 1.973 233 A HA 0.440 4.776 4.320 0.026 0.000 0.210 233 A C 1.888 179.206 177.584 -0.443 0.000 1.200 233 A CA 1.360 53.218 52.037 -0.298 0.000 0.707 233 A CB -0.391 18.010 19.000 -0.999 0.000 0.862 233 A HN 1.719 nan 8.150 nan 0.000 0.461 234 G N -2.436 106.147 108.800 -0.361 0.000 2.195 234 G HA2 -0.197 3.779 3.960 0.026 0.000 0.224 234 G HA3 -0.197 3.779 3.960 0.026 0.000 0.224 234 G C 0.054 174.875 174.900 -0.131 0.000 0.990 234 G CA 0.547 45.495 45.100 -0.254 0.000 0.639 234 G HN 1.585 nan 8.290 nan 0.000 0.514 235 Y N -2.237 118.037 120.300 -0.043 0.000 2.581 235 Y HA 0.765 5.331 4.550 0.026 0.000 0.337 235 Y C -3.048 172.918 175.900 0.109 0.000 1.108 235 Y CA -3.307 54.746 58.100 -0.078 0.000 1.033 235 Y CB 0.301 38.603 38.460 -0.263 0.000 1.318 235 Y HN 0.045 nan 8.280 nan 0.000 0.459 236 P HA 0.149 nan 4.420 nan 0.000 0.272 236 P C -2.017 175.278 177.300 -0.008 0.000 1.223 236 P CA -1.281 61.894 63.100 0.125 0.000 0.784 236 P CB 0.694 32.468 31.700 0.125 0.000 0.923 237 P HA -0.056 nan 4.420 nan 0.000 0.221 237 P C -0.381 176.231 177.300 -1.146 0.000 1.150 237 P CA 1.455 63.598 63.100 -1.596 0.000 0.800 237 P CB 0.098 30.502 31.700 -2.160 0.000 0.787 238 F N 1.023 120.878 119.950 -0.157 0.000 2.577 238 F HA 0.433 4.977 4.527 0.029 0.000 0.344 238 F C -0.064 175.759 175.800 0.038 0.000 1.145 238 F CA -1.373 56.567 58.000 -0.099 0.000 0.996 238 F CB 0.994 39.952 39.000 -0.071 0.000 1.248 238 F HN -0.215 nan 8.300 nan 0.000 0.447 239 F N 1.066 121.047 119.950 0.051 0.000 2.599 239 F HA 1.020 5.563 4.527 0.027 0.000 0.311 239 F C -0.741 175.057 175.800 -0.004 0.000 1.076 239 F CA -1.329 56.687 58.000 0.027 0.000 0.937 239 F CB 1.511 40.525 39.000 0.023 0.000 1.282 239 F HN 0.594 nan 8.300 nan 0.000 0.460 240 A N 1.670 124.578 122.820 0.148 0.000 2.506 240 A HA 0.493 4.829 4.320 0.026 0.000 0.305 240 A C -0.630 177.008 177.584 0.090 0.000 1.166 240 A CA -0.467 51.592 52.037 0.037 0.000 0.638 240 A CB 0.466 19.422 19.000 -0.072 0.000 1.336 240 A HN 0.671 nan 8.150 nan 0.000 0.493 241 D N 0.130 120.552 120.400 0.037 0.000 2.249 241 D HA 0.107 4.762 4.640 0.026 0.000 0.205 241 D C -0.120 176.185 176.300 0.009 0.000 0.962 241 D CA 1.240 55.261 54.000 0.036 0.000 0.860 241 D CB 0.319 41.133 40.800 0.024 0.000 0.955 241 D HN 0.353 nan 8.370 nan 0.000 0.505 242 Q N -0.566 119.218 119.800 -0.026 0.000 2.375 242 Q HA 0.277 4.633 4.340 0.026 0.000 0.271 242 Q C -1.970 173.945 176.000 -0.142 0.000 1.074 242 Q CA -1.903 53.867 55.803 -0.056 0.000 0.808 242 Q CB 2.181 30.892 28.738 -0.044 0.000 1.327 242 Q HN -0.165 nan 8.270 nan 0.000 0.441 243 P HA -0.126 nan 4.420 nan 0.000 0.216 243 P C 1.376 178.175 177.300 -0.835 0.000 1.150 243 P CA 1.057 63.855 63.100 -0.505 0.000 0.843 243 P CB 0.267 31.777 31.700 -0.316 0.000 0.787 244 I N -0.626 119.735 120.570 -0.349 0.000 2.264 244 I HA -0.325 3.861 4.170 0.026 0.000 0.248 244 I C 1.977 178.014 176.117 -0.135 0.000 1.111 244 I CA 1.731 62.955 61.300 -0.127 0.000 1.382 244 I CB -0.173 37.831 38.000 0.008 0.000 1.060 244 I HN -0.026 nan 8.210 nan 0.000 0.418 245 Q N 0.487 120.196 119.800 -0.151 0.000 2.167 245 Q HA -0.147 4.208 4.340 0.026 0.000 0.202 245 Q C 2.235 178.155 176.000 -0.134 0.000 0.970 245 Q CA 1.624 57.361 55.803 -0.111 0.000 0.855 245 Q CB -0.040 28.643 28.738 -0.092 0.000 0.911 245 Q HN 0.589 nan 8.270 nan 0.000 0.438 246 I N -0.255 120.181 120.570 -0.222 0.000 2.252 246 I HA -0.266 3.920 4.170 0.026 0.000 0.245 246 I C 1.689 177.733 176.117 -0.122 0.000 1.102 246 I CA 1.052 62.247 61.300 -0.175 0.000 1.385 246 I CB -0.302 37.568 38.000 -0.216 0.000 1.064 246 I HN 0.188 nan 8.210 nan 0.000 0.414 247 Y N 1.385 121.647 120.300 -0.064 0.000 2.224 247 Y HA -0.200 4.348 4.550 -0.004 0.000 0.289 247 Y C 2.513 178.332 175.900 -0.135 0.000 1.146 247 Y CA 0.749 58.782 58.100 -0.112 0.000 1.182 247 Y CB -1.067 37.340 38.460 -0.087 0.000 0.983 247 Y HN 0.252 nan 8.280 nan 0.000 0.524 248 E N 0.289 120.512 120.200 0.039 0.000 2.077 248 E HA -0.203 4.163 4.350 0.026 0.000 0.193 248 E C 2.017 178.585 176.600 -0.055 0.000 0.989 248 E CA 1.358 57.750 56.400 -0.013 0.000 0.800 248 E CB -0.175 29.514 29.700 -0.019 0.000 0.746 248 E HN 0.488 nan 8.360 nan 0.000 0.452 249 K N 0.486 120.845 120.400 -0.068 0.000 2.097 249 K HA -0.074 4.262 4.320 0.026 0.000 0.205 249 K C 2.165 178.616 176.600 -0.249 0.000 1.050 249 K CA 0.906 57.159 56.287 -0.056 0.000 0.938 249 K CB -0.059 32.474 32.500 0.055 0.000 0.718 249 K HN 0.125 nan 8.250 nan 0.000 0.442 250 I N 1.160 121.449 120.570 -0.469 0.000 2.226 250 I HA -0.221 3.965 4.170 0.026 0.000 0.245 250 I C 2.167 178.058 176.117 -0.377 0.000 1.100 250 I CA 1.140 61.971 61.300 -0.781 0.000 1.374 250 I CB -0.295 37.395 38.000 -0.517 0.000 1.057 250 I HN 0.020 nan 8.210 nan 0.000 0.413 251 V N -2.026 117.755 119.914 -0.222 0.000 3.541 251 V HA 0.000 4.136 4.120 0.026 0.000 0.267 251 V C 2.309 178.353 176.094 -0.082 0.000 1.213 251 V CA 1.003 63.214 62.300 -0.149 0.000 1.149 251 V CB -0.513 31.236 31.823 -0.122 0.000 0.822 251 V HN 0.454 nan 8.190 nan 0.000 0.462 252 S N 0.844 116.503 115.700 -0.068 0.000 2.423 252 S HA 0.176 4.661 4.470 0.026 0.000 0.231 252 S C 1.937 176.542 174.600 0.008 0.000 1.014 252 S CA 1.216 59.402 58.200 -0.023 0.000 0.965 252 S CB -0.483 62.711 63.200 -0.011 0.000 0.785 252 S HN 1.860 nan 8.310 nan 0.000 0.495 253 G N 0.669 109.489 108.800 0.032 0.000 2.141 253 G HA2 -0.216 3.760 3.960 0.026 0.000 0.242 253 G HA3 -0.216 3.760 3.960 0.026 0.000 0.242 253 G C -0.151 174.807 174.900 0.097 0.000 0.982 253 G CA 0.276 45.423 45.100 0.079 0.000 0.662 253 G HN 0.637 nan 8.290 nan 0.000 0.527 254 K N -0.592 119.869 120.400 0.102 0.000 2.259 254 K HA 0.801 5.137 4.320 0.026 0.000 0.249 254 K C -0.981 175.671 176.600 0.088 0.000 0.942 254 K CA -0.865 55.465 56.287 0.072 0.000 0.816 254 K CB 3.268 35.785 32.500 0.029 0.000 1.155 254 K HN 0.427 nan 8.250 nan 0.000 0.428 255 V N 2.322 122.193 119.914 -0.072 0.000 2.969 255 V HA 0.474 4.610 4.120 0.026 0.000 0.304 255 V C -1.832 173.957 176.094 -0.508 0.000 1.192 255 V CA -0.726 61.372 62.300 -0.336 0.000 0.962 255 V CB 2.089 33.625 31.823 -0.478 0.000 1.045 255 V HN 0.721 nan 8.190 nan 0.000 0.428 256 R N 5.119 125.281 120.500 -0.562 0.000 2.494 256 R HA 0.643 4.999 4.340 0.026 0.000 0.305 256 R C -1.665 174.325 176.300 -0.516 0.000 0.959 256 R CA -0.343 55.498 56.100 -0.432 0.000 0.864 256 R CB 2.033 32.211 30.300 -0.202 0.000 1.159 256 R HN 0.586 nan 8.270 nan 0.000 0.446 257 F N 2.189 122.054 119.950 -0.141 0.000 2.450 257 F HA 0.425 4.970 4.527 0.030 0.000 0.332 257 F C -1.605 173.883 175.800 -0.519 0.000 1.093 257 F CA -2.722 55.023 58.000 -0.425 0.000 1.003 257 F CB 0.644 39.421 39.000 -0.371 0.000 1.151 257 F HN 0.258 nan 8.300 nan 0.000 0.474 258 P HA 0.036 nan 4.420 nan 0.000 0.268 258 P C 0.604 177.688 177.300 -0.360 0.000 1.208 258 P CA 0.020 62.803 63.100 -0.529 0.000 0.777 258 P CB 0.651 31.827 31.700 -0.874 0.000 0.875 259 S N 0.965 116.589 115.700 -0.127 0.000 2.419 259 S HA -0.229 4.257 4.470 0.026 0.000 0.233 259 S C 1.506 176.123 174.600 0.028 0.000 1.016 259 S CA 1.445 59.633 58.200 -0.019 0.000 0.974 259 S CB -1.342 61.882 63.200 0.040 0.000 0.786 259 S HN 0.717 nan 8.310 nan 0.000 0.492 260 H N -1.068 118.062 119.070 0.101 0.000 2.551 260 H HA 0.368 4.940 4.556 0.026 0.000 0.266 260 H C -0.092 175.358 175.328 0.203 0.000 0.977 260 H CA -0.427 55.697 56.048 0.126 0.000 1.163 260 H CB -0.650 29.174 29.762 0.104 0.000 1.381 260 H HN 0.279 nan 8.280 nan 0.000 0.581 261 F N 3.210 122.928 119.950 -0.386 0.000 2.578 261 F HA 0.086 4.629 4.527 0.027 0.000 0.381 261 F C 0.993 176.696 175.800 -0.162 0.000 1.069 261 F CA -0.597 57.230 58.000 -0.289 0.000 1.231 261 F CB 0.261 39.040 39.000 -0.369 0.000 1.086 261 F HN 0.308 nan 8.300 nan 0.000 0.564 262 S N 1.683 117.356 115.700 -0.045 0.000 2.589 262 S HA 0.095 4.581 4.470 0.026 0.000 0.265 262 S C 1.242 175.803 174.600 -0.065 0.000 1.342 262 S CA -0.335 57.853 58.200 -0.019 0.000 1.005 262 S CB 1.008 64.226 63.200 0.030 0.000 0.909 262 S HN 0.565 nan 8.310 nan 0.000 0.555 263 S N 1.206 116.886 115.700 -0.033 0.000 2.368 263 S HA -0.119 4.367 4.470 0.026 0.000 0.225 263 S C 1.355 175.921 174.600 -0.056 0.000 1.030 263 S CA 1.469 59.638 58.200 -0.052 0.000 0.999 263 S CB -0.653 62.535 63.200 -0.020 0.000 0.844 263 S HN 0.801 nan 8.310 nan 0.000 0.459 264 D N 1.181 121.592 120.400 0.018 0.000 2.117 264 D HA -0.054 4.601 4.640 0.026 0.000 0.197 264 D C 1.893 178.173 176.300 -0.033 0.000 0.987 264 D CA 0.547 54.619 54.000 0.121 0.000 0.829 264 D CB -0.463 40.494 40.800 0.262 0.000 0.961 264 D HN 0.216 nan 8.370 nan 0.000 0.460 265 L N 1.313 122.355 121.223 -0.301 0.000 2.017 265 L HA -0.134 4.221 4.340 0.026 0.000 0.208 265 L C 1.843 178.320 176.870 -0.655 0.000 1.073 265 L CA 1.798 56.121 54.840 -0.860 0.000 0.745 265 L CB -0.356 41.154 42.059 -0.916 0.000 0.894 265 L HN -0.138 nan 8.230 nan 0.000 0.432 266 K N -0.647 119.436 120.400 -0.530 0.000 2.097 266 K HA -0.214 4.122 4.320 0.026 0.000 0.206 266 K C 1.850 178.119 176.600 -0.551 0.000 1.049 266 K CA 1.623 57.435 56.287 -0.792 0.000 0.933 266 K CB -0.293 31.753 32.500 -0.757 0.000 0.717 266 K HN 0.442 nan 8.250 nan 0.000 0.442 267 D N 0.814 121.034 120.400 -0.300 0.000 2.117 267 D HA -0.159 4.497 4.640 0.026 0.000 0.198 267 D C 1.811 177.969 176.300 -0.237 0.000 0.982 267 D CA 0.562 54.472 54.000 -0.150 0.000 0.828 267 D CB 0.086 40.911 40.800 0.042 0.000 0.967 267 D HN -0.010 nan 8.370 nan 0.000 0.464 268 L N 0.209 121.190 121.223 -0.403 0.000 2.046 268 L HA -0.035 4.321 4.340 0.026 0.000 0.208 268 L C 1.975 178.574 176.870 -0.451 0.000 1.077 268 L CA 1.532 55.957 54.840 -0.691 0.000 0.747 268 L CB -0.500 41.042 42.059 -0.863 0.000 0.896 268 L HN 0.201 nan 8.230 nan 0.000 0.432 269 L N -1.019 119.987 121.223 -0.363 0.000 2.141 269 L HA -0.128 4.227 4.340 0.026 0.000 0.209 269 L C 2.670 179.504 176.870 -0.061 0.000 1.094 269 L CA 0.906 55.654 54.840 -0.153 0.000 0.763 269 L CB -0.469 41.619 42.059 0.049 0.000 0.908 269 L HN 0.223 nan 8.230 nan 0.000 0.437 270 R N 0.076 120.529 120.500 -0.079 0.000 2.189 270 R HA -0.098 4.258 4.340 0.026 0.000 0.223 270 R C 1.665 177.901 176.300 -0.106 0.000 1.092 270 R CA 1.226 57.324 56.100 -0.003 0.000 0.989 270 R CB -0.225 30.079 30.300 0.006 0.000 0.876 270 R HN 0.514 nan 8.270 nan 0.000 0.457 271 N N -0.298 118.227 118.700 -0.291 0.000 2.395 271 N HA 0.027 4.783 4.740 0.026 0.000 0.175 271 N C 1.466 176.848 175.510 -0.214 0.000 1.029 271 N CA 0.338 53.114 53.050 -0.457 0.000 0.897 271 N CB 0.284 37.932 38.487 -1.397 0.000 0.991 271 N HN 0.066 nan 8.380 nan 0.000 0.441 272 L N 0.314 121.446 121.223 -0.153 0.000 2.102 272 L HA 0.089 4.445 4.340 0.026 0.000 0.202 272 L C 0.762 177.607 176.870 -0.042 0.000 1.076 272 L CA 0.612 55.459 54.840 0.011 0.000 0.761 272 L CB -0.091 41.981 42.059 0.023 0.000 0.921 272 L HN 0.140 nan 8.230 nan 0.000 0.444 273 L N 1.263 122.348 121.223 -0.230 0.000 2.919 273 L HA 0.076 4.432 4.340 0.026 0.000 0.242 273 L C 0.078 176.937 176.870 -0.019 0.000 1.366 273 L CA -0.253 54.240 54.840 -0.580 0.000 1.212 273 L CB -0.490 41.247 42.059 -0.537 0.000 1.604 273 L HN 0.198 nan 8.230 nan 0.000 0.433 274 Q N -0.222 119.729 119.800 0.251 0.000 2.303 274 Q HA 0.187 4.543 4.340 0.026 0.000 0.257 274 Q C 0.559 176.821 176.000 0.437 0.000 0.941 274 Q CA -0.162 55.823 55.803 0.303 0.000 0.931 274 Q CB 1.867 30.720 28.738 0.192 0.000 1.215 274 Q HN 0.167 nan 8.270 nan 0.000 0.437 275 V N 2.528 122.647 119.914 0.341 0.000 2.427 275 V HA -0.109 4.027 4.120 0.026 0.000 0.248 275 V C 0.618 176.775 176.094 0.105 0.000 1.051 275 V CA 1.586 63.992 62.300 0.178 0.000 1.048 275 V CB -0.415 31.466 31.823 0.097 0.000 0.666 275 V HN 0.802 nan 8.190 nan 0.000 0.456 276 D N 0.284 120.755 120.400 0.119 0.000 2.338 276 D HA 0.111 4.766 4.640 0.026 0.000 0.255 276 D C 1.087 177.451 176.300 0.107 0.000 1.237 276 D CA 0.230 54.284 54.000 0.090 0.000 0.883 276 D CB 0.904 41.754 40.800 0.083 0.000 1.087 276 D HN 0.152 nan 8.370 nan 0.000 0.485 277 L N 2.739 124.012 121.223 0.083 0.000 2.191 277 L HA -0.163 4.193 4.340 0.026 0.000 0.212 277 L C 2.261 179.186 176.870 0.091 0.000 1.103 277 L CA 1.441 56.336 54.840 0.092 0.000 0.769 277 L CB -0.590 41.505 42.059 0.059 0.000 0.908 277 L HN 0.511 nan 8.230 nan 0.000 0.438 278 T N -4.125 110.474 114.554 0.075 0.000 3.160 278 T HA -0.016 4.350 4.350 0.026 0.000 0.257 278 T C 1.338 176.091 174.700 0.088 0.000 1.147 278 T CA 0.461 62.602 62.100 0.068 0.000 1.064 278 T CB 0.021 68.919 68.868 0.051 0.000 0.949 278 T HN 0.350 nan 8.240 nan 0.000 0.526 279 K N -0.327 120.144 120.400 0.119 0.000 2.529 279 K HA 0.243 4.579 4.320 0.026 0.000 0.215 279 K C 0.709 177.444 176.600 0.225 0.000 1.286 279 K CA -0.488 55.892 56.287 0.155 0.000 0.997 279 K CB 0.876 33.454 32.500 0.131 0.000 1.063 279 K HN 0.142 nan 8.250 nan 0.000 0.590 280 R N 1.609 122.238 120.500 0.215 0.000 2.401 280 R HA 0.079 4.435 4.340 0.026 0.000 0.299 280 R C -0.699 175.796 176.300 0.325 0.000 1.064 280 R CA -0.284 55.976 56.100 0.266 0.000 1.000 280 R CB 0.213 30.678 30.300 0.274 0.000 0.973 280 R HN -0.230 nan 8.270 nan 0.000 0.438 281 F N 2.788 122.757 119.950 0.031 0.000 2.602 281 F HA 0.139 4.682 4.527 0.027 0.000 0.367 281 F C 1.755 177.414 175.800 -0.236 0.000 1.126 281 F CA 1.358 59.314 58.000 -0.074 0.000 1.321 281 F CB 0.944 39.904 39.000 -0.065 0.000 1.094 281 F HN 0.883 nan 8.300 nan 0.000 0.594 282 G N 2.608 111.194 108.800 -0.356 0.000 2.234 282 G HA2 -0.354 3.622 3.960 0.026 0.000 0.235 282 G HA3 -0.354 3.622 3.960 0.026 0.000 0.235 282 G C 0.874 175.611 174.900 -0.271 0.000 0.997 282 G CA 0.399 45.000 45.100 -0.831 0.000 0.623 282 G HN 0.665 nan 8.290 nan 0.000 0.514 283 N N -0.034 118.637 118.700 -0.049 0.000 2.200 283 N HA 0.395 5.151 4.740 0.026 0.000 0.224 283 N C 0.913 176.431 175.510 0.012 0.000 1.179 283 N CA -0.081 53.003 53.050 0.057 0.000 0.877 283 N CB 0.089 38.657 38.487 0.136 0.000 1.072 283 N HN 0.512 nan 8.380 nan 0.000 0.519 284 L N -0.016 121.180 121.223 -0.046 0.000 2.657 284 L HA 0.342 4.698 4.340 0.026 0.000 0.240 284 L C 1.795 178.626 176.870 -0.064 0.000 1.151 284 L CA -0.663 54.148 54.840 -0.050 0.000 0.831 284 L CB 0.354 42.362 42.059 -0.085 0.000 1.539 284 L HN -0.047 nan 8.230 nan 0.000 0.511 285 K N 0.184 120.549 120.400 -0.059 0.000 2.097 285 K HA -0.132 4.204 4.320 0.026 0.000 0.206 285 K C 1.307 177.862 176.600 -0.074 0.000 1.049 285 K CA 1.597 57.852 56.287 -0.053 0.000 0.933 285 K CB 0.072 32.548 32.500 -0.041 0.000 0.717 285 K HN 0.488 nan 8.250 nan 0.000 0.442 286 N N 0.338 118.971 118.700 -0.112 0.000 2.461 286 N HA 0.029 4.785 4.740 0.026 0.000 0.188 286 N C 0.862 176.278 175.510 -0.156 0.000 1.134 286 N CA 0.865 53.836 53.050 -0.132 0.000 0.878 286 N CB 0.338 38.728 38.487 -0.162 0.000 0.972 286 N HN 0.445 nan 8.380 nan 0.000 0.456 287 G N 0.887 109.594 108.800 -0.154 0.000 2.596 287 G HA2 -0.374 3.601 3.960 0.026 0.000 0.295 287 G HA3 -0.374 3.601 3.960 0.026 0.000 0.295 287 G C 0.963 175.700 174.900 -0.272 0.000 1.240 287 G CA 0.353 45.362 45.100 -0.153 0.000 0.985 287 G HN 0.234 nan 8.290 nan 0.000 0.555 288 V N 1.529 121.299 119.914 -0.241 0.000 2.759 288 V HA -0.106 4.030 4.120 0.026 0.000 0.256 288 V C 2.570 178.449 176.094 -0.358 0.000 1.080 288 V CA 2.779 64.854 62.300 -0.375 0.000 1.101 288 V CB -0.737 30.975 31.823 -0.185 0.000 0.698 288 V HN 0.630 nan 8.190 nan 0.000 0.477 289 N N 0.816 119.351 118.700 -0.276 0.000 2.223 289 N HA -0.147 4.609 4.740 0.026 0.000 0.185 289 N C 1.421 176.791 175.510 -0.233 0.000 1.016 289 N CA 1.652 54.555 53.050 -0.244 0.000 0.863 289 N CB -0.472 37.909 38.487 -0.177 0.000 0.983 289 N HN 0.532 nan 8.380 nan 0.000 0.429 290 D N 0.335 120.534 120.400 -0.335 0.000 2.218 290 D HA -0.044 4.612 4.640 0.026 0.000 0.204 290 D C 1.913 178.067 176.300 -0.243 0.000 0.976 290 D CA 0.534 54.241 54.000 -0.487 0.000 0.853 290 D CB 0.066 40.265 40.800 -1.001 0.000 0.939 290 D HN 0.376 nan 8.370 nan 0.000 0.481 291 I N 0.220 120.698 120.570 -0.153 0.000 2.429 291 I HA -0.100 4.086 4.170 0.026 0.000 0.247 291 I C 2.004 178.204 176.117 0.139 0.000 1.099 291 I CA 0.493 61.858 61.300 0.108 0.000 1.422 291 I CB 0.022 37.971 38.000 -0.085 0.000 1.112 291 I HN -0.167 nan 8.210 nan 0.000 0.430 292 K N 0.895 121.194 120.400 -0.167 0.000 2.283 292 K HA -0.065 4.271 4.320 0.026 0.000 0.202 292 K C 1.050 177.773 176.600 0.204 0.000 1.048 292 K CA 0.932 57.071 56.287 -0.248 0.000 0.948 292 K CB -0.126 31.839 32.500 -0.892 0.000 0.742 292 K HN 0.257 nan 8.250 nan 0.000 0.458 293 N N 0.075 118.869 118.700 0.157 0.000 2.236 293 N HA -0.053 4.703 4.740 0.026 0.000 0.196 293 N C -0.090 175.590 175.510 0.283 0.000 1.114 293 N CA 0.126 53.294 53.050 0.197 0.000 0.859 293 N CB 0.088 38.616 38.487 0.068 0.000 0.982 293 N HN 0.240 nan 8.380 nan 0.000 0.493 294 H N 1.733 121.010 119.070 0.345 0.000 2.771 294 H HA 0.069 4.641 4.556 0.027 0.000 0.364 294 H C 0.820 176.356 175.328 0.346 0.000 1.133 294 H CA 0.708 56.987 56.048 0.384 0.000 1.423 294 H CB 1.179 31.253 29.762 0.521 0.000 1.425 294 H HN -0.054 nan 8.280 nan 0.000 0.606 295 K N 2.773 123.077 120.400 -0.159 0.000 2.152 295 K HA -0.207 4.129 4.320 0.026 0.000 0.206 295 K C 1.874 178.602 176.600 0.212 0.000 1.048 295 K CA 1.459 57.751 56.287 0.009 0.000 0.933 295 K CB -0.064 32.365 32.500 -0.118 0.000 0.721 295 K HN 0.602 nan 8.250 nan 0.000 0.447 296 W N 0.291 121.752 121.300 0.269 0.000 2.465 296 W HA -0.080 4.597 4.660 0.028 0.000 0.268 296 W C 0.574 176.967 176.519 -0.210 0.000 1.242 296 W CA 0.968 58.304 57.345 -0.014 0.000 1.248 296 W CB 0.078 29.452 29.460 -0.144 0.000 1.118 296 W HN -0.090 nan 8.180 nan 0.000 0.587 297 F N -0.205 119.890 119.950 0.241 0.000 2.668 297 F HA 0.325 4.868 4.527 0.026 0.000 0.297 297 F C 1.932 177.735 175.800 0.005 0.000 1.124 297 F CA 0.324 58.353 58.000 0.049 0.000 1.353 297 F CB -0.877 38.330 39.000 0.344 0.000 0.992 297 F HN -0.084 nan 8.300 nan 0.000 0.524 298 A N 0.032 122.921 122.820 0.114 0.000 1.940 298 A HA -0.211 4.124 4.320 0.026 0.000 0.219 298 A C 2.309 179.891 177.584 -0.004 0.000 1.176 298 A CA 2.366 54.446 52.037 0.072 0.000 0.631 298 A CB -1.075 17.942 19.000 0.029 0.000 0.814 298 A HN 0.374 nan 8.150 nan 0.000 0.446 299 T N -3.599 110.901 114.554 -0.091 0.000 3.129 299 T HA 0.123 4.488 4.350 0.026 0.000 0.251 299 T C 0.551 175.152 174.700 -0.165 0.000 1.117 299 T CA 0.691 62.717 62.100 -0.123 0.000 1.034 299 T CB -0.525 68.246 68.868 -0.161 0.000 0.968 299 T HN 0.181 nan 8.240 nan 0.000 0.526 300 T N 3.562 117.987 114.554 -0.215 0.000 2.779 300 T HA 0.217 4.583 4.350 0.026 0.000 0.296 300 T C -0.463 173.968 174.700 -0.448 0.000 0.938 300 T CA -0.342 61.511 62.100 -0.412 0.000 1.119 300 T CB 0.829 69.282 68.868 -0.692 0.000 0.891 300 T HN 0.206 nan 8.240 nan 0.000 0.526 301 D N 2.548 122.766 120.400 -0.302 0.000 2.456 301 D HA 0.161 4.817 4.640 0.026 0.000 0.219 301 D C 0.351 176.587 176.300 -0.107 0.000 1.126 301 D CA -0.814 53.100 54.000 -0.143 0.000 0.890 301 D CB 0.263 41.037 40.800 -0.044 0.000 1.025 301 D HN 0.591 nan 8.370 nan 0.000 0.511 302 W N 3.121 124.449 121.300 0.046 0.000 2.342 302 W HA -0.105 4.571 4.660 0.026 0.000 0.297 302 W C 2.135 178.699 176.519 0.076 0.000 1.213 302 W CA 0.201 57.577 57.345 0.050 0.000 1.251 302 W CB -0.290 29.178 29.460 0.013 0.000 1.136 302 W HN 0.425 nan 8.180 nan 0.000 0.526 303 I N 0.110 120.831 120.570 0.251 0.000 2.252 303 I HA -0.277 3.909 4.170 0.026 0.000 0.245 303 I C 2.584 178.803 176.117 0.170 0.000 1.102 303 I CA 1.324 62.725 61.300 0.167 0.000 1.385 303 I CB -1.010 37.048 38.000 0.098 0.000 1.064 303 I HN -0.022 nan 8.210 nan 0.000 0.414 304 A N 1.154 124.049 122.820 0.126 0.000 1.933 304 A HA -0.147 4.189 4.320 0.026 0.000 0.218 304 A C 2.261 179.941 177.584 0.160 0.000 1.175 304 A CA 1.223 53.324 52.037 0.107 0.000 0.628 304 A CB -0.496 18.544 19.000 0.068 0.000 0.814 304 A HN 0.278 nan 8.150 nan 0.000 0.444 305 I N -1.478 119.208 120.570 0.193 0.000 2.142 305 I HA -0.230 3.956 4.170 0.026 0.000 0.240 305 I C 2.418 178.771 176.117 0.392 0.000 1.078 305 I CA 1.716 63.189 61.300 0.289 0.000 1.343 305 I CB -1.527 36.575 38.000 0.170 0.000 1.046 305 I HN 0.600 nan 8.210 nan 0.000 0.405 306 Y N 2.108 122.531 120.300 0.205 0.000 2.165 306 Y HA -0.257 4.309 4.550 0.026 0.000 0.286 306 Y C 2.526 178.314 175.900 -0.187 0.000 1.155 306 Y CA 1.753 59.861 58.100 0.013 0.000 1.164 306 Y CB -0.245 38.161 38.460 -0.090 0.000 0.978 306 Y HN 0.259 nan 8.280 nan 0.000 0.513 307 Q N 0.331 120.079 119.800 -0.087 0.000 2.482 307 Q HA 0.030 4.386 4.340 0.026 0.000 0.209 307 Q C 0.010 175.861 176.000 -0.248 0.000 0.961 307 Q CA 0.474 56.152 55.803 -0.208 0.000 0.945 307 Q CB 0.094 28.819 28.738 -0.021 0.000 1.012 307 Q HN 0.434 nan 8.270 nan 0.000 0.515 308 R N -0.309 120.055 120.500 -0.227 0.000 3.531 308 R HA -0.218 4.138 4.340 0.026 0.000 0.280 308 R C 0.229 176.491 176.300 -0.062 0.000 1.130 308 R CA 0.706 56.582 56.100 -0.373 0.000 0.757 308 R CB -1.493 28.370 30.300 -0.729 0.000 1.218 308 R HN 0.214 nan 8.270 nan 0.000 0.454 309 K N 0.032 120.469 120.400 0.060 0.000 2.361 309 K HA 0.128 4.464 4.320 0.026 0.000 0.194 309 K C 0.542 177.212 176.600 0.117 0.000 1.032 309 K CA 0.284 56.609 56.287 0.062 0.000 1.048 309 K CB 0.777 33.295 32.500 0.030 0.000 0.842 309 K HN -0.036 nan 8.250 nan 0.000 0.526 310 V N 2.824 122.879 119.914 0.236 0.000 2.583 310 V HA 0.025 4.161 4.120 0.026 0.000 0.287 310 V C 0.274 176.437 176.094 0.116 0.000 1.051 310 V CA -0.373 62.035 62.300 0.180 0.000 1.010 310 V CB 1.106 33.083 31.823 0.256 0.000 0.988 310 V HN 0.182 nan 8.190 nan 0.000 0.478 311 E N 3.011 123.167 120.200 -0.072 0.000 2.299 311 E HA 0.406 4.772 4.350 0.026 0.000 0.272 311 E C 0.160 176.467 176.600 -0.489 0.000 1.043 311 E CA -0.245 56.042 56.400 -0.188 0.000 0.895 311 E CB 0.933 30.525 29.700 -0.180 0.000 1.011 311 E HN 0.833 nan 8.360 nan 0.000 0.432 312 A N 5.130 127.621 122.820 -0.548 0.000 2.425 312 A HA 0.172 4.508 4.320 0.026 0.000 0.249 312 A C -1.492 175.619 177.584 -0.789 0.000 1.084 312 A CA -1.117 50.327 52.037 -0.989 0.000 0.781 312 A CB 0.084 18.740 19.000 -0.573 0.000 1.019 312 A HN 0.471 nan 8.150 nan 0.000 0.490 313 P HA 0.046 nan 4.420 nan 0.000 0.223 313 P C -0.224 176.784 177.300 -0.486 0.000 1.151 313 P CA 1.044 63.670 63.100 -0.790 0.000 0.787 313 P CB 0.102 31.059 31.700 -1.238 0.000 0.788 314 F N -0.285 119.329 119.950 -0.559 0.000 2.588 314 F HA 0.510 5.054 4.527 0.027 0.000 0.314 314 F C -1.653 174.035 175.800 -0.187 0.000 1.134 314 F CA -1.169 56.656 58.000 -0.292 0.000 0.961 314 F CB 1.441 40.336 39.000 -0.175 0.000 1.239 314 F HN -0.412 nan 8.300 nan 0.000 0.448 315 I N 7.055 127.029 120.570 -0.992 0.000 2.410 315 I HA 0.359 4.545 4.170 0.026 0.000 0.286 315 I C -2.291 173.206 176.117 -1.033 0.000 1.009 315 I CA -2.065 58.765 61.300 -0.784 0.000 1.111 315 I CB 1.793 39.564 38.000 -0.381 0.000 1.262 315 I HN 0.431 nan 8.210 nan 0.000 0.443 316 P HA -0.002 nan 4.420 nan 0.000 0.267 316 P C -0.616 176.613 177.300 -0.118 0.000 1.200 316 P CA -0.366 62.523 63.100 -0.352 0.000 0.772 316 P CB 0.497 32.166 31.700 -0.053 0.000 0.855 317 K N 2.924 123.335 120.400 0.018 0.000 2.383 317 K HA 0.177 4.512 4.320 0.026 0.000 0.286 317 K C -1.193 175.482 176.600 0.125 0.000 1.051 317 K CA 0.059 56.385 56.287 0.066 0.000 0.974 317 K CB -0.731 31.816 32.500 0.079 0.000 0.968 317 K HN 0.302 nan 8.250 nan 0.000 0.475 318 F N 4.357 124.305 119.950 -0.003 0.000 2.411 318 F HA 0.291 4.834 4.527 0.026 0.000 0.350 318 F C 0.334 176.151 175.800 0.029 0.000 1.114 318 F CA 0.050 58.060 58.000 0.017 0.000 1.135 318 F CB 0.867 39.868 39.000 0.003 0.000 1.120 318 F HN 0.628 nan 8.300 nan 0.000 0.495 319 K N 4.632 124.652 120.400 -0.633 0.000 2.536 319 K HA 0.438 4.774 4.320 0.026 0.000 0.203 319 K C -0.266 175.953 176.600 -0.634 0.000 1.063 319 K CA -0.027 55.989 56.287 -0.452 0.000 1.063 319 K CB 0.881 33.269 32.500 -0.186 0.000 0.843 319 K HN 0.899 nan 8.250 nan 0.000 0.521 320 G N 1.337 109.294 108.800 -1.406 0.000 2.375 320 G HA2 -0.103 3.873 3.960 0.026 0.000 0.663 320 G HA3 -0.103 3.873 3.960 0.026 0.000 0.663 320 G C -2.862 171.746 174.900 -0.486 0.000 1.391 320 G CA -1.107 43.532 45.100 -0.770 0.000 0.949 320 G HN -0.229 nan 8.290 nan 0.000 0.646 321 P HA 0.078 nan 4.420 nan 0.000 0.220 321 P C 1.621 178.813 177.300 -0.179 0.000 1.148 321 P CA 1.940 65.112 63.100 0.121 0.000 0.803 321 P CB 0.215 32.050 31.700 0.225 0.000 0.782 322 G N -1.376 107.148 108.800 -0.461 0.000 3.393 322 G HA2 0.020 3.995 3.960 0.026 0.000 0.255 322 G HA3 0.020 3.995 3.960 0.026 0.000 0.255 322 G C -0.229 174.532 174.900 -0.233 0.000 1.097 322 G CA -0.064 44.619 45.100 -0.695 0.000 0.780 322 G HN 0.165 nan 8.290 nan 0.000 0.540 323 D N 0.816 121.156 120.400 -0.101 0.000 2.455 323 D HA 0.239 4.895 4.640 0.026 0.000 0.241 323 D C 1.407 177.808 176.300 0.168 0.000 1.138 323 D CA 0.686 54.677 54.000 -0.014 0.000 0.877 323 D CB 1.133 41.874 40.800 -0.098 0.000 1.187 323 D HN 0.066 nan 8.370 nan 0.000 0.451 324 T N -0.947 113.709 114.554 0.171 0.000 3.231 324 T HA 0.094 4.459 4.350 0.026 0.000 0.292 324 T C 1.471 176.360 174.700 0.314 0.000 1.001 324 T CA 0.230 62.524 62.100 0.324 0.000 0.920 324 T CB -0.446 68.536 68.868 0.190 0.000 1.140 324 T HN 0.273 nan 8.240 nan 0.000 0.525 325 S N 2.402 118.217 115.700 0.192 0.000 2.399 325 S HA -0.131 4.355 4.470 0.026 0.000 0.231 325 S C 1.656 176.324 174.600 0.114 0.000 1.022 325 S CA 0.729 59.005 58.200 0.126 0.000 0.983 325 S CB -0.669 62.574 63.200 0.071 0.000 0.803 325 S HN 0.466 nan 8.310 nan 0.000 0.480 326 N N 0.897 119.665 118.700 0.113 0.000 2.521 326 N HA 0.245 5.001 4.740 0.026 0.000 0.188 326 N C -0.832 174.503 175.510 -0.291 0.000 1.146 326 N CA 0.365 53.363 53.050 -0.086 0.000 0.893 326 N CB -0.216 38.199 38.487 -0.121 0.000 0.975 326 N HN 0.457 nan 8.380 nan 0.000 0.451 327 F N 0.230 120.252 119.950 0.121 0.000 2.522 327 F HA 0.306 4.848 4.527 0.025 0.000 0.324 327 F C 0.680 176.553 175.800 0.120 0.000 1.077 327 F CA -1.232 56.860 58.000 0.154 0.000 0.944 327 F CB 1.210 40.340 39.000 0.217 0.000 1.175 327 F HN -0.268 nan 8.300 nan 0.000 0.468 328 D N 0.766 121.343 120.400 0.294 0.000 2.371 328 D HA 0.136 4.792 4.640 0.026 0.000 0.242 328 D C -0.674 175.624 176.300 -0.004 0.000 1.218 328 D CA 0.029 54.066 54.000 0.062 0.000 0.945 328 D CB 0.581 41.326 40.800 -0.092 0.000 1.137 328 D HN 0.333 nan 8.370 nan 0.000 0.464 329 D N -0.162 120.141 120.400 -0.162 0.000 2.255 329 D HA 0.303 4.959 4.640 0.026 0.000 0.249 329 D C -0.504 175.579 176.300 -0.362 0.000 1.078 329 D CA 0.123 54.058 54.000 -0.109 0.000 0.896 329 D CB 0.587 41.360 40.800 -0.045 0.000 1.194 329 D HN 0.219 nan 8.370 nan 0.000 0.429 330 Y N -0.241 120.089 120.300 0.050 0.000 2.581 330 Y HA 0.217 4.782 4.550 0.025 0.000 0.345 330 Y C 0.514 176.432 175.900 0.030 0.000 1.036 330 Y CA -1.031 57.092 58.100 0.038 0.000 1.042 330 Y CB 1.332 39.813 38.460 0.035 0.000 1.289 330 Y HN 0.124 nan 8.280 nan 0.000 0.471 331 E N 2.186 122.495 120.200 0.183 0.000 2.366 331 E HA 0.069 4.435 4.350 0.026 0.000 0.266 331 E C -0.752 175.908 176.600 0.101 0.000 1.015 331 E CA -0.314 56.152 56.400 0.109 0.000 0.906 331 E CB 0.572 30.322 29.700 0.083 0.000 0.979 331 E HN 0.345 nan 8.360 nan 0.000 0.443 332 E N 2.838 123.083 120.200 0.075 0.000 2.313 332 E HA 0.122 4.488 4.350 0.026 0.000 0.276 332 E C -0.365 176.263 176.600 0.045 0.000 1.031 332 E CA 0.107 56.541 56.400 0.058 0.000 0.857 332 E CB 1.247 30.977 29.700 0.050 0.000 1.040 332 E HN 0.485 nan 8.360 nan 0.000 0.408 333 E N 1.705 121.927 120.200 0.037 0.000 2.340 333 E HA 0.148 4.514 4.350 0.026 0.000 0.273 333 E C -0.787 175.831 176.600 0.029 0.000 0.891 333 E CA -0.726 55.692 56.400 0.031 0.000 0.757 333 E CB 1.412 31.128 29.700 0.027 0.000 1.231 333 E HN 0.486 nan 8.360 nan 0.000 0.439 334 E N 3.323 123.540 120.200 0.028 0.000 2.436 334 E HA 0.038 4.403 4.350 0.026 0.000 0.262 334 E C -0.256 176.364 176.600 0.033 0.000 1.063 334 E CA 0.045 56.463 56.400 0.031 0.000 0.944 334 E CB 0.580 30.296 29.700 0.028 0.000 0.950 334 E HN 0.386 nan 8.360 nan 0.000 0.444 335 I N 2.501 123.098 120.570 0.045 0.000 2.316 335 I HA 0.189 4.375 4.170 0.026 0.000 0.286 335 I C 0.452 176.605 176.117 0.060 0.000 1.107 335 I CA -0.482 60.854 61.300 0.060 0.000 1.219 335 I CB 0.250 38.305 38.000 0.092 0.000 1.455 335 I HN 0.442 nan 8.210 nan 0.000 0.498 336 R N 5.168 125.693 120.500 0.043 0.000 2.340 336 R HA 0.603 4.958 4.340 0.026 0.000 0.300 336 R C -0.904 175.423 176.300 0.045 0.000 1.069 336 R CA -0.226 55.897 56.100 0.038 0.000 0.984 336 R CB 1.111 31.425 30.300 0.024 0.000 1.003 336 R HN 0.365 nan 8.270 nan 0.000 0.459 340 N N 3.344 122.059 118.700 0.025 0.000 2.361 340 N HA 0.315 5.071 4.740 0.026 0.000 0.302 340 N C -0.946 174.581 175.510 0.027 0.000 1.074 340 N CA -0.320 52.745 53.050 0.025 0.000 0.850 340 N CB 2.352 40.851 38.487 0.019 0.000 1.228 340 N HN 0.294 nan 8.380 nan 0.000 0.491 341 E N 1.576 121.795 120.200 0.032 0.000 2.376 341 E HA 0.010 4.376 4.350 0.026 0.000 0.266 341 E C -0.706 175.913 176.600 0.033 0.000 1.009 341 E CA -0.068 56.353 56.400 0.037 0.000 0.902 341 E CB 0.468 30.194 29.700 0.044 0.000 0.972 341 E HN 0.140 nan 8.360 nan 0.000 0.439 342 K N 3.153 123.572 120.400 0.032 0.000 2.221 342 K HA 0.244 4.580 4.320 0.026 0.000 0.258 342 K C -0.357 176.288 176.600 0.075 0.000 0.944 342 K CA -0.672 55.637 56.287 0.036 0.000 0.823 342 K CB 1.390 33.898 32.500 0.014 0.000 1.113 342 K HN 0.747 nan 8.250 nan 0.000 0.431 343 C N 2.069 121.420 119.300 0.085 0.000 4.056 343 C HA -0.131 4.345 4.460 0.026 0.000 0.302 343 C C 1.902 176.989 174.990 0.163 0.000 1.356 343 C CA 0.490 59.586 59.018 0.130 0.000 2.074 343 C CB -2.431 25.471 27.740 0.270 0.000 1.328 343 C HN 1.080 nan 8.230 nan 0.000 0.684 344 G N 0.819 109.676 108.800 0.095 0.000 2.433 344 G HA2 -0.190 3.785 3.960 0.026 0.000 0.216 344 G HA3 -0.190 3.785 3.960 0.026 0.000 0.216 344 G C 1.485 176.430 174.900 0.074 0.000 1.186 344 G CA 1.161 46.317 45.100 0.093 0.000 0.779 344 G HN 0.728 nan 8.290 nan 0.000 0.543 345 K N 0.316 120.730 120.400 0.024 0.000 2.097 345 K HA -0.044 4.292 4.320 0.026 0.000 0.205 345 K C 2.460 179.019 176.600 -0.068 0.000 1.050 345 K CA 1.309 57.589 56.287 -0.012 0.000 0.938 345 K CB -0.101 32.383 32.500 -0.026 0.000 0.718 345 K HN 0.217 nan 8.250 nan 0.000 0.442 346 E N 0.127 120.238 120.200 -0.148 0.000 2.085 346 E HA -0.142 4.224 4.350 0.026 0.000 0.194 346 E C 0.642 176.912 176.600 -0.550 0.000 0.994 346 E CA 1.270 57.418 56.400 -0.421 0.000 0.801 346 E CB -0.013 29.297 29.700 -0.651 0.000 0.743 346 E HN 0.247 nan 8.360 nan 0.000 0.453 347 F N -0.660 119.292 119.950 0.004 0.000 2.855 347 F HA 0.306 4.848 4.527 0.025 0.000 0.317 347 F C 1.682 177.533 175.800 0.086 0.000 1.169 347 F CA -0.297 57.726 58.000 0.037 0.000 1.299 347 F CB 0.303 39.278 39.000 -0.042 0.000 0.962 347 F HN -0.125 nan 8.300 nan 0.000 0.506 348 S N 1.075 116.865 115.700 0.151 0.000 2.383 348 S HA -0.250 4.236 4.470 0.026 0.000 0.229 348 S C 2.124 176.806 174.600 0.135 0.000 1.030 348 S CA 2.228 60.502 58.200 0.123 0.000 1.002 348 S CB -0.164 63.070 63.200 0.057 0.000 0.829 348 S HN 0.701 nan 8.310 nan 0.000 0.467 349 E N -0.911 119.365 120.200 0.126 0.000 2.481 349 E HA 0.051 4.417 4.350 0.026 0.000 0.195 349 E C 0.761 177.436 176.600 0.124 0.000 1.047 349 E CA -0.282 56.169 56.400 0.084 0.000 0.867 349 E CB -0.255 29.459 29.700 0.023 0.000 0.858 349 E HN 0.544 nan 8.360 nan 0.000 0.513 350 F N 0.000 120.004 119.950 0.090 0.000 2.286 350 F HA 0.000 4.543 4.527 0.026 0.000 0.279 350 F CA 0.000 58.055 58.000 0.092 0.000 1.383 350 F CB 0.000 39.081 39.000 0.135 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574