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 3e8e_1_L DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VPGGEMFSHL RRIGRFSEPH 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 0.000 176.614 176.600 0.024 0.000 1.382 13 E CA 0.000 56.407 56.400 0.011 0.000 0.976 13 E CB 0.000 29.707 29.700 0.012 0.000 0.812 14 S N 0.838 116.552 115.700 0.023 0.000 2.371 14 S HA -0.023 4.447 4.470 0.001 0.000 0.224 14 S C 2.004 176.640 174.600 0.061 0.000 1.029 14 S CA 1.355 59.578 58.200 0.038 0.000 0.978 14 S CB -0.131 63.081 63.200 0.021 0.000 0.833 14 S HN 0.277 nan 8.310 nan 0.000 0.466 15 V N 1.871 121.803 119.914 0.031 0.000 2.324 15 V HA -0.208 3.913 4.120 0.001 0.000 0.250 15 V C 2.489 178.648 176.094 0.108 0.000 1.060 15 V CA 2.148 64.481 62.300 0.056 0.000 1.042 15 V CB -0.612 31.212 31.823 0.002 0.000 0.650 15 V HN 0.468 nan 8.190 nan 0.000 0.450 16 K N -0.355 120.082 120.400 0.061 0.000 2.147 16 K HA -0.206 4.115 4.320 0.001 0.000 0.205 16 K C 2.112 178.749 176.600 0.061 0.000 1.049 16 K CA 1.627 57.943 56.287 0.048 0.000 0.936 16 K CB -0.047 32.467 32.500 0.024 0.000 0.722 16 K HN 0.611 nan 8.250 nan 0.000 0.446 17 E N -0.693 119.556 120.200 0.082 0.000 2.152 17 E HA -0.152 4.199 4.350 0.001 0.000 0.192 17 E C 1.599 178.271 176.600 0.120 0.000 0.983 17 E CA 0.852 57.303 56.400 0.084 0.000 0.818 17 E CB -0.063 29.688 29.700 0.085 0.000 0.758 17 E HN 0.251 nan 8.360 nan 0.000 0.467 18 F N 0.888 120.849 119.950 0.019 0.000 2.149 18 F HA -0.089 4.438 4.527 0.001 0.000 0.294 18 F C 1.735 177.570 175.800 0.058 0.000 1.095 18 F CA 0.827 58.850 58.000 0.038 0.000 1.276 18 F CB -0.029 38.979 39.000 0.013 0.000 1.023 18 F HN -0.086 nan 8.300 nan 0.000 0.480 19 L N 0.682 121.971 121.223 0.108 0.000 2.079 19 L HA -0.152 4.189 4.340 0.001 0.000 0.210 19 L C 2.675 179.494 176.870 -0.085 0.000 1.081 19 L CA 1.840 56.676 54.840 -0.006 0.000 0.752 19 L CB -1.574 40.515 42.059 0.050 0.000 0.896 19 L HN 0.265 nan 8.230 nan 0.000 0.433 20 A N -1.218 121.574 122.820 -0.047 0.000 1.898 20 A HA -0.154 4.167 4.320 0.001 0.000 0.216 20 A C 2.347 179.895 177.584 -0.061 0.000 1.181 20 A CA 1.228 53.240 52.037 -0.042 0.000 0.620 20 A CB -0.296 18.696 19.000 -0.012 0.000 0.819 20 A HN 0.220 nan 8.150 nan 0.000 0.442 21 K N -0.130 120.213 120.400 -0.095 0.000 2.057 21 K HA -0.054 4.266 4.320 0.001 0.000 0.207 21 K C 2.276 178.794 176.600 -0.135 0.000 1.049 21 K CA 1.277 57.499 56.287 -0.107 0.000 0.931 21 K CB -0.549 31.875 32.500 -0.126 0.000 0.714 21 K HN 0.445 nan 8.250 nan 0.000 0.440 22 A N 1.487 124.159 122.820 -0.246 0.000 1.898 22 A HA -0.168 4.152 4.320 0.001 0.000 0.216 22 A C 2.167 179.740 177.584 -0.019 0.000 1.181 22 A CA 1.603 53.550 52.037 -0.151 0.000 0.620 22 A CB -0.310 18.574 19.000 -0.193 0.000 0.819 22 A HN 0.247 nan 8.150 nan 0.000 0.442 23 K N -0.195 120.170 120.400 -0.058 0.000 2.097 23 K HA -0.169 4.152 4.320 0.001 0.000 0.206 23 K C 1.924 178.569 176.600 0.075 0.000 1.049 23 K CA 1.550 57.834 56.287 -0.006 0.000 0.933 23 K CB -0.150 32.319 32.500 -0.052 0.000 0.717 23 K HN 0.635 nan 8.250 nan 0.000 0.442 24 E N 0.414 120.634 120.200 0.034 0.000 2.038 24 E HA -0.243 4.108 4.350 0.001 0.000 0.195 24 E C 1.752 178.392 176.600 0.066 0.000 1.000 24 E CA 1.750 58.175 56.400 0.042 0.000 0.803 24 E CB -0.126 29.585 29.700 0.018 0.000 0.750 24 E HN 0.346 nan 8.360 nan 0.000 0.448 25 D N -0.243 120.200 120.400 0.072 0.000 2.144 25 D HA -0.169 4.472 4.640 0.001 0.000 0.200 25 D C 1.680 178.062 176.300 0.137 0.000 0.978 25 D CA 0.646 54.698 54.000 0.087 0.000 0.833 25 D CB -0.108 40.740 40.800 0.081 0.000 0.961 25 D HN 0.103 nan 8.370 nan 0.000 0.470 26 F N 0.730 120.705 119.950 0.042 0.000 2.102 26 F HA -0.063 4.464 4.527 0.001 0.000 0.298 26 F C 1.861 177.725 175.800 0.106 0.000 1.105 26 F CA 1.274 59.315 58.000 0.068 0.000 1.239 26 F CB -0.313 38.684 39.000 -0.006 0.000 0.991 26 F HN -0.025 nan 8.300 nan 0.000 0.474 27 L N 0.200 121.429 121.223 0.010 0.000 2.131 27 L HA -0.214 4.126 4.340 0.001 0.000 0.210 27 L C 2.458 179.320 176.870 -0.012 0.000 1.092 27 L CA 1.395 56.209 54.840 -0.044 0.000 0.759 27 L CB -0.690 41.407 42.059 0.064 0.000 0.903 27 L HN 0.128 nan 8.230 nan 0.000 0.435 28 K N 0.364 120.765 120.400 0.001 0.000 2.032 28 K HA -0.210 4.110 4.320 0.001 0.000 0.209 28 K C 2.124 178.712 176.600 -0.020 0.000 1.048 28 K CA 1.579 57.868 56.287 0.002 0.000 0.927 28 K CB -0.085 32.423 32.500 0.014 0.000 0.712 28 K HN 0.291 nan 8.250 nan 0.000 0.441 29 K N -0.210 120.165 120.400 -0.041 0.000 2.116 29 K HA -0.119 4.202 4.320 0.001 0.000 0.203 29 K C 1.908 178.453 176.600 -0.091 0.000 1.052 29 K CA 0.806 57.061 56.287 -0.053 0.000 0.952 29 K CB -0.119 32.368 32.500 -0.023 0.000 0.729 29 K HN 0.352 nan 8.250 nan 0.000 0.446 30 W N 2.777 123.826 121.300 -0.418 0.000 2.338 30 W HA -0.254 4.407 4.660 0.001 0.000 0.304 30 W C 1.809 178.197 176.519 -0.218 0.000 1.212 30 W CA 2.036 59.118 57.345 -0.438 0.000 1.264 30 W CB 0.120 29.122 29.460 -0.764 0.000 1.142 30 W HN 0.123 nan 8.180 nan 0.000 0.512 31 E N 1.005 121.192 120.200 -0.021 0.000 2.047 31 E HA -0.159 4.191 4.350 0.001 0.000 0.191 31 E C 0.370 176.909 176.600 -0.102 0.000 0.987 31 E CA 1.378 57.748 56.400 -0.050 0.000 0.799 31 E CB -0.714 28.996 29.700 0.017 0.000 0.752 31 E HN 0.031 nan 8.360 nan 0.000 0.449 32 N N 1.921 120.572 118.700 -0.082 0.000 2.976 32 N HA 0.257 4.997 4.740 0.001 0.000 0.255 32 N C -2.613 172.845 175.510 -0.087 0.000 1.312 32 N CA -1.177 51.829 53.050 -0.074 0.000 0.897 32 N CB 1.397 39.861 38.487 -0.039 0.000 1.184 32 N HN 0.139 nan 8.380 nan 0.000 0.497 33 P HA 0.131 nan 4.420 nan 0.000 0.272 33 P C -0.442 176.810 177.300 -0.080 0.000 1.230 33 P CA -0.309 62.715 63.100 -0.127 0.000 0.788 33 P CB 0.766 32.351 31.700 -0.192 0.000 0.949 34 A N 2.243 125.024 122.820 -0.064 0.000 2.327 34 A HA 0.484 4.805 4.320 0.001 0.000 0.283 34 A C -0.293 177.273 177.584 -0.031 0.000 1.127 34 A CA -0.134 51.887 52.037 -0.027 0.000 0.810 34 A CB 0.187 19.184 19.000 -0.005 0.000 1.066 34 A HN 0.569 nan 8.150 nan 0.000 0.492 35 Q N 0.320 120.127 119.800 0.012 0.000 2.416 35 Q HA 0.339 4.679 4.340 0.001 0.000 0.281 35 Q C -0.704 175.361 176.000 0.109 0.000 1.067 35 Q CA -1.050 54.776 55.803 0.037 0.000 0.809 35 Q CB 1.748 30.504 28.738 0.030 0.000 1.418 35 Q HN 0.861 nan 8.270 nan 0.000 0.411 36 N N 0.557 119.366 118.700 0.181 0.000 2.686 36 N HA -0.179 4.561 4.740 0.001 0.000 0.261 36 N C 0.052 175.673 175.510 0.186 0.000 1.001 36 N CA 1.192 54.379 53.050 0.228 0.000 0.764 36 N CB -0.618 37.970 38.487 0.168 0.000 0.898 36 N HN 0.729 nan 8.380 nan 0.000 0.544 37 T N -2.780 111.920 114.554 0.244 0.000 3.144 37 T HA 0.625 4.975 4.350 0.001 0.000 0.249 37 T C 0.617 175.390 174.700 0.120 0.000 1.089 37 T CA 0.414 62.652 62.100 0.230 0.000 0.989 37 T CB 0.296 69.373 68.868 0.349 0.000 0.992 37 T HN 0.658 nan 8.240 nan 0.000 0.540 38 A N 1.095 123.931 122.820 0.027 0.000 2.483 38 A HA 0.623 4.943 4.320 0.001 0.000 0.294 38 A C -1.342 175.864 177.584 -0.629 0.000 1.077 38 A CA -1.071 50.784 52.037 -0.303 0.000 0.633 38 A CB 0.601 19.315 19.000 -0.477 0.000 1.318 38 A HN 0.672 nan 8.150 nan 0.000 0.455 39 H N -0.894 117.628 119.070 -0.913 0.000 2.949 39 H HA 0.618 5.174 4.556 0.001 0.000 0.356 39 H C 0.114 174.915 175.328 -0.879 0.000 1.212 39 H CA -0.386 54.995 56.048 -1.112 0.000 1.136 39 H CB 1.038 30.503 29.762 -0.495 0.000 1.869 39 H HN 0.816 nan 8.280 nan 0.000 0.556 40 L N 1.190 122.098 121.223 -0.526 0.000 2.083 40 L HA -0.131 4.210 4.340 0.001 0.000 0.209 40 L C 1.126 177.949 176.870 -0.078 0.000 1.083 40 L CA 2.558 57.305 54.840 -0.155 0.000 0.752 40 L CB -1.007 40.973 42.059 -0.131 0.000 0.899 40 L HN 0.840 nan 8.230 nan 0.000 0.433 41 D N -2.598 117.708 120.400 -0.158 0.000 2.328 41 D HA -0.107 4.534 4.640 0.001 0.000 0.226 41 D C 1.547 177.625 176.300 -0.371 0.000 1.066 41 D CA 0.145 54.056 54.000 -0.148 0.000 0.861 41 D CB -0.367 40.415 40.800 -0.030 0.000 0.912 41 D HN 0.455 nan 8.370 nan 0.000 0.521 42 Q N -0.586 118.749 119.800 -0.776 0.000 2.515 42 Q HA 0.082 4.422 4.340 0.001 0.000 0.212 42 Q C -0.579 174.770 176.000 -1.085 0.000 0.970 42 Q CA 0.445 55.620 55.803 -1.047 0.000 0.941 42 Q CB 0.103 27.981 28.738 -1.433 0.000 0.998 42 Q HN 0.350 nan 8.270 nan 0.000 0.518 43 F N -0.114 119.678 119.950 -0.263 0.000 2.540 43 F HA 0.293 4.820 4.527 0.001 0.000 0.317 43 F C -0.082 175.665 175.800 -0.089 0.000 1.104 43 F CA -1.260 56.668 58.000 -0.121 0.000 0.913 43 F CB 1.631 40.621 39.000 -0.017 0.000 1.170 43 F HN -0.208 nan 8.300 nan 0.000 0.450 44 E N 2.850 123.115 120.200 0.108 0.000 2.174 44 E HA 0.431 4.781 4.350 0.001 0.000 0.282 44 E C -0.795 175.846 176.600 0.068 0.000 0.992 44 E CA -0.813 55.615 56.400 0.047 0.000 0.803 44 E CB 0.773 30.469 29.700 -0.006 0.000 1.090 44 E HN 0.535 nan 8.360 nan 0.000 0.396 45 R N 4.631 125.163 120.500 0.054 0.000 2.205 45 R HA 0.262 4.602 4.340 0.001 0.000 0.342 45 R C 0.513 176.830 176.300 0.028 0.000 1.058 45 R CA 0.068 56.196 56.100 0.046 0.000 0.904 45 R CB 0.596 30.926 30.300 0.050 0.000 1.089 45 R HN 0.637 nan 8.270 nan 0.000 0.471 46 I N 1.121 121.702 120.570 0.018 0.000 2.522 46 I HA 0.074 4.244 4.170 0.001 0.000 0.240 46 I C 0.642 176.765 176.117 0.010 0.000 1.078 46 I CA 0.554 61.864 61.300 0.016 0.000 1.422 46 I CB 0.225 38.239 38.000 0.022 0.000 1.188 46 I HN 0.335 nan 8.210 nan 0.000 0.442 47 K N -0.124 120.269 120.400 -0.012 0.000 2.551 47 K HA 0.320 4.640 4.320 0.001 0.000 0.269 47 K C -1.204 175.386 176.600 -0.016 0.000 0.949 47 K CA -0.519 55.769 56.287 0.000 0.000 0.849 47 K CB 2.127 34.632 32.500 0.008 0.000 1.411 47 K HN -0.181 nan 8.250 nan 0.000 0.432 48 T N 3.931 118.499 114.554 0.024 0.000 2.737 48 T HA 0.233 4.583 4.350 0.001 0.000 0.296 48 T C 1.038 175.757 174.700 0.032 0.000 0.922 48 T CA -0.194 61.907 62.100 0.001 0.000 1.079 48 T CB 0.356 69.244 68.868 0.034 0.000 0.892 48 T HN 0.448 nan 8.240 nan 0.000 0.514 49 L N 2.315 123.483 121.223 -0.092 0.000 2.463 49 L HA 0.391 4.732 4.340 0.001 0.000 0.219 49 L C 1.343 178.152 176.870 -0.102 0.000 1.088 49 L CA -0.058 54.735 54.840 -0.079 0.000 0.849 49 L CB 0.196 42.063 42.059 -0.319 0.000 1.012 49 L HN 0.714 nan 8.230 nan 0.000 0.468 50 G N -1.329 107.211 108.800 -0.433 0.000 2.698 50 G HA2 0.451 4.412 3.960 0.001 0.000 0.293 50 G HA3 0.451 4.412 3.960 0.001 0.000 0.293 50 G C -1.669 172.788 174.900 -0.738 0.000 1.437 50 G CA -0.195 44.483 45.100 -0.702 0.000 0.852 50 G HN -0.285 nan 8.290 nan 0.000 0.499 51 T N -1.281 112.845 114.554 -0.713 0.000 2.942 51 T HA 0.884 5.234 4.350 0.001 0.000 0.289 51 T C 0.190 174.736 174.700 -0.258 0.000 1.044 51 T CA 0.357 62.223 62.100 -0.390 0.000 1.023 51 T CB 1.671 70.405 68.868 -0.223 0.000 1.123 51 T HN 1.655 nan 8.240 nan 0.000 0.512 52 G N 0.396 109.051 108.800 -0.240 0.000 2.623 52 G HA2 0.446 4.407 3.960 0.001 0.000 0.290 52 G HA3 0.446 4.407 3.960 0.001 0.000 0.290 52 G C 0.641 175.377 174.900 -0.274 0.000 1.437 52 G CA -0.147 44.770 45.100 -0.305 0.000 0.798 52 G HN 0.621 nan 8.290 nan 0.000 0.488 53 S N -0.606 114.919 115.700 -0.291 0.000 2.383 53 S HA -0.102 4.369 4.470 0.001 0.000 0.229 53 S C 1.320 175.914 174.600 -0.010 0.000 1.030 53 S CA 2.214 60.364 58.200 -0.082 0.000 1.002 53 S CB -0.377 62.882 63.200 0.098 0.000 0.829 53 S HN 0.790 nan 8.310 nan 0.000 0.467 54 F N -0.826 119.114 119.950 -0.016 0.000 2.772 54 F HA 0.744 5.272 4.527 0.001 0.000 0.316 54 F C 0.543 176.295 175.800 -0.081 0.000 1.114 54 F CA -0.501 57.477 58.000 -0.037 0.000 1.191 54 F CB 0.205 39.193 39.000 -0.021 0.000 1.065 54 F HN 0.171 nan 8.300 nan 0.000 0.534 55 G N 1.059 109.733 108.800 -0.210 0.000 2.341 55 G HA2 0.595 4.555 3.960 0.001 0.000 0.299 55 G HA3 0.595 4.555 3.960 0.001 0.000 0.299 55 G C -1.811 172.959 174.900 -0.216 0.000 1.274 55 G CA -0.967 44.030 45.100 -0.171 0.000 0.853 55 G HN 0.415 nan 8.290 nan 0.000 0.493 56 R N -1.893 118.497 120.500 -0.183 0.000 2.781 56 R HA 0.816 5.156 4.340 0.001 0.000 0.269 56 R C -1.608 174.597 176.300 -0.159 0.000 1.025 56 R CA -0.950 55.036 56.100 -0.191 0.000 0.914 56 R CB 1.694 31.896 30.300 -0.164 0.000 1.236 56 R HN 0.534 nan 8.270 nan 0.000 0.465 57 V N 1.496 121.309 119.914 -0.170 0.000 2.628 57 V HA 0.598 4.719 4.120 0.001 0.000 0.306 57 V C -0.270 175.750 176.094 -0.124 0.000 1.045 57 V CA -0.669 61.558 62.300 -0.122 0.000 0.905 57 V CB 1.694 33.457 31.823 -0.100 0.000 0.997 57 V HN 0.641 nan 8.190 nan 0.000 0.436 58 M N 3.904 123.448 119.600 -0.092 0.000 2.501 58 M HA 0.494 4.974 4.480 0.001 0.000 0.293 58 M C -1.354 174.872 176.300 -0.124 0.000 1.192 58 M CA -0.845 54.399 55.300 -0.094 0.000 0.886 58 M CB 2.455 35.027 32.600 -0.046 0.000 1.710 58 M HN 0.503 nan 8.290 nan 0.000 0.457 59 L N 2.633 123.744 121.223 -0.187 0.000 2.380 59 L HA 0.664 5.004 4.340 0.001 0.000 0.273 59 L C -1.168 175.641 176.870 -0.101 0.000 1.138 59 L CA 0.107 54.782 54.840 -0.275 0.000 0.832 59 L CB 1.040 42.835 42.059 -0.439 0.000 1.124 59 L HN 0.538 nan 8.230 nan 0.000 0.454 60 V N 4.800 124.692 119.914 -0.037 0.000 3.049 60 V HA 0.516 4.637 4.120 0.001 0.000 0.309 60 V C -0.954 175.199 176.094 0.098 0.000 1.148 60 V CA -0.983 61.355 62.300 0.062 0.000 0.990 60 V CB 2.440 34.303 31.823 0.066 0.000 1.039 60 V HN 0.839 nan 8.190 nan 0.000 0.430 61 K N 1.960 122.419 120.400 0.098 0.000 2.463 61 K HA 0.458 4.778 4.320 0.001 0.000 0.255 61 K C -0.982 175.734 176.600 0.193 0.000 0.942 61 K CA -0.701 55.566 56.287 -0.033 0.000 0.814 61 K CB 0.984 33.345 32.500 -0.232 0.000 1.122 61 K HN 0.877 nan 8.250 nan 0.000 0.425 62 H N 5.624 124.823 119.070 0.215 0.000 3.205 62 H HA 0.059 4.616 4.556 0.001 0.000 0.262 62 H C 1.198 176.492 175.328 -0.057 0.000 1.333 62 H CA 0.425 56.549 56.048 0.127 0.000 1.499 62 H CB 0.134 30.102 29.762 0.343 0.000 1.609 62 H HN 0.734 nan 8.280 nan 0.000 0.498 63 M N 2.009 121.421 119.600 -0.312 0.000 2.147 63 M HA -0.334 4.147 4.480 0.001 0.000 0.253 63 M C 2.023 178.199 176.300 -0.207 0.000 1.075 63 M CA 2.242 57.396 55.300 -0.243 0.000 1.085 63 M CB -0.135 32.304 32.600 -0.267 0.000 1.305 63 M HN 0.727 nan 8.290 nan 0.000 0.409 64 E N -1.095 118.914 120.200 -0.318 0.000 2.023 64 E HA -0.208 4.143 4.350 0.001 0.000 0.196 64 E C 2.025 178.627 176.600 0.003 0.000 1.003 64 E CA 1.908 58.219 56.400 -0.147 0.000 0.809 64 E CB -0.350 29.255 29.700 -0.159 0.000 0.755 64 E HN 0.474 nan 8.360 nan 0.000 0.449 65 T N -1.741 112.911 114.554 0.164 0.000 3.023 65 T HA 0.049 4.399 4.350 0.001 0.000 0.266 65 T C 1.326 176.087 174.700 0.101 0.000 1.093 65 T CA 1.328 63.539 62.100 0.185 0.000 1.129 65 T CB -0.092 68.951 68.868 0.293 0.000 0.899 65 T HN 0.482 nan 8.240 nan 0.000 0.491 66 G N 1.207 110.044 108.800 0.062 0.000 2.299 66 G HA2 -0.257 3.703 3.960 0.001 0.000 0.237 66 G HA3 -0.257 3.703 3.960 0.001 0.000 0.237 66 G C 0.121 174.984 174.900 -0.061 0.000 1.027 66 G CA 0.099 45.194 45.100 -0.009 0.000 0.619 66 G HN 0.579 nan 8.290 nan 0.000 0.513 67 N N 1.909 120.603 118.700 -0.011 0.000 2.353 67 N HA 0.218 4.958 4.740 0.001 0.000 0.248 67 N C 0.180 175.498 175.510 -0.319 0.000 1.240 67 N CA 0.487 53.449 53.050 -0.147 0.000 0.862 67 N CB 0.054 38.410 38.487 -0.219 0.000 1.086 67 N HN 0.475 nan 8.380 nan 0.000 0.453 68 H N 1.367 120.271 119.070 -0.276 0.000 2.525 68 H HA 0.302 4.858 4.556 0.001 0.000 0.339 68 H C -0.509 174.588 175.328 -0.385 0.000 1.109 68 H CA 0.311 56.239 56.048 -0.200 0.000 1.352 68 H CB 0.681 30.408 29.762 -0.058 0.000 1.461 68 H HN 0.451 nan 8.280 nan 0.000 0.533 69 Y N -0.747 119.674 120.300 0.201 0.000 2.588 69 Y HA 0.422 4.973 4.550 0.001 0.000 0.343 69 Y C -0.117 175.813 175.900 0.051 0.000 1.065 69 Y CA -0.977 57.224 58.100 0.169 0.000 1.038 69 Y CB 1.439 39.997 38.460 0.163 0.000 1.297 69 Y HN 0.687 nan 8.280 nan 0.000 0.467 70 A N 2.615 125.606 122.820 0.284 0.000 2.310 70 A HA 0.754 5.075 4.320 0.001 0.000 0.299 70 A C -0.760 176.864 177.584 0.066 0.000 1.147 70 A CA -0.580 51.532 52.037 0.126 0.000 0.818 70 A CB 0.597 19.716 19.000 0.198 0.000 1.096 70 A HN 0.786 nan 8.150 nan 0.000 0.495 71 M N 2.692 122.288 119.600 -0.006 0.000 2.151 71 M HA 0.378 4.858 4.480 0.001 0.000 0.290 71 M C -0.732 175.549 176.300 -0.031 0.000 0.965 71 M CA -0.369 54.907 55.300 -0.040 0.000 0.930 71 M CB 1.173 33.726 32.600 -0.078 0.000 1.560 71 M HN 0.697 nan 8.290 nan 0.000 0.438 72 K N 5.839 126.219 120.400 -0.033 0.000 2.276 72 K HA 0.515 4.835 4.320 0.001 0.000 0.285 72 K C -1.474 175.055 176.600 -0.118 0.000 1.062 72 K CA -0.274 55.977 56.287 -0.060 0.000 0.918 72 K CB 0.641 33.123 32.500 -0.031 0.000 1.055 72 K HN 0.746 nan 8.250 nan 0.000 0.477 73 I N 6.281 126.756 120.570 -0.160 0.000 2.355 73 I HA 0.233 4.403 4.170 0.001 0.000 0.288 73 I C -1.037 174.903 176.117 -0.295 0.000 0.999 73 I CA -1.022 60.091 61.300 -0.312 0.000 1.163 73 I CB 1.192 39.081 38.000 -0.184 0.000 1.316 73 I HN 0.384 nan 8.210 nan 0.000 0.454 74 L N 5.473 126.462 121.223 -0.391 0.000 2.322 74 L HA 0.398 4.738 4.340 0.001 0.000 0.281 74 L C 0.019 176.706 176.870 -0.306 0.000 1.014 74 L CA -0.432 54.267 54.840 -0.236 0.000 0.815 74 L CB 1.113 43.072 42.059 -0.166 0.000 1.247 74 L HN 0.427 nan 8.230 nan 0.000 0.421 75 D N 2.490 122.799 120.400 -0.151 0.000 2.339 75 D HA 0.057 4.698 4.640 0.001 0.000 0.256 75 D C 0.925 177.131 176.300 -0.156 0.000 1.214 75 D CA 0.196 54.113 54.000 -0.139 0.000 0.877 75 D CB 1.020 41.794 40.800 -0.043 0.000 1.111 75 D HN 0.445 nan 8.370 nan 0.000 0.478 76 K N 2.427 122.674 120.400 -0.256 0.000 2.032 76 K HA -0.200 4.120 4.320 0.001 0.000 0.209 76 K C 1.851 178.460 176.600 0.016 0.000 1.048 76 K CA 1.245 57.372 56.287 -0.267 0.000 0.927 76 K CB 0.144 32.468 32.500 -0.294 0.000 0.712 76 K HN 0.566 nan 8.250 nan 0.000 0.441 77 Q N 0.596 120.403 119.800 0.012 0.000 2.084 77 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 77 Q C 1.964 177.989 176.000 0.042 0.000 0.978 77 Q CA 1.461 57.289 55.803 0.042 0.000 0.844 77 Q CB -0.022 28.731 28.738 0.026 0.000 0.898 77 Q HN 0.284 nan 8.270 nan 0.000 0.426 78 K N -0.027 120.396 120.400 0.039 0.000 2.062 78 K HA -0.080 4.241 4.320 0.001 0.000 0.205 78 K C 2.137 178.758 176.600 0.035 0.000 1.051 78 K CA 1.065 57.393 56.287 0.068 0.000 0.941 78 K CB -0.070 32.502 32.500 0.120 0.000 0.719 78 K HN -0.010 nan 8.250 nan 0.000 0.440 79 V N 1.296 121.199 119.914 -0.019 0.000 2.282 79 V HA -0.261 3.859 4.120 0.001 0.000 0.249 79 V C 2.285 178.346 176.094 -0.054 0.000 1.057 79 V CA 1.672 63.877 62.300 -0.159 0.000 1.032 79 V CB -0.409 31.364 31.823 -0.083 0.000 0.645 79 V HN 0.096 nan 8.190 nan 0.000 0.447 80 V N -0.335 119.608 119.914 0.049 0.000 2.295 80 V HA -0.290 3.831 4.120 0.001 0.000 0.246 80 V C 2.428 178.515 176.094 -0.013 0.000 1.049 80 V CA 2.339 64.644 62.300 0.008 0.000 1.024 80 V CB -0.691 31.148 31.823 0.027 0.000 0.648 80 V HN 0.539 nan 8.190 nan 0.000 0.447 81 K N -0.098 120.306 120.400 0.007 0.000 2.063 81 K HA -0.129 4.191 4.320 0.001 0.000 0.208 81 K C 1.748 178.356 176.600 0.012 0.000 1.048 81 K CA 1.508 57.803 56.287 0.013 0.000 0.928 81 K CB -0.110 32.408 32.500 0.031 0.000 0.713 81 K HN 0.417 nan 8.250 nan 0.000 0.442 82 L N 0.548 121.774 121.223 0.005 0.000 2.628 82 L HA 0.121 4.462 4.340 0.001 0.000 0.229 82 L C -0.109 176.748 176.870 -0.022 0.000 1.137 82 L CA 0.079 54.930 54.840 0.017 0.000 0.909 82 L CB -0.010 42.093 42.059 0.073 0.000 1.137 82 L HN 0.169 nan 8.230 nan 0.000 0.470 83 K N 0.400 120.768 120.400 -0.053 0.000 3.161 83 K HA -0.175 4.146 4.320 0.001 0.000 0.270 83 K C 0.083 176.620 176.600 -0.105 0.000 1.115 83 K CA 0.218 56.464 56.287 -0.069 0.000 0.789 83 K CB -1.266 31.211 32.500 -0.039 0.000 1.256 83 K HN 0.315 nan 8.250 nan 0.000 0.492 84 Q N -0.258 119.447 119.800 -0.158 0.000 2.165 84 Q HA 0.252 4.592 4.340 0.001 0.000 0.245 84 Q C 1.341 177.277 176.000 -0.107 0.000 0.841 84 Q CA -0.017 55.682 55.803 -0.173 0.000 1.078 84 Q CB 0.306 28.777 28.738 -0.444 0.000 1.169 84 Q HN 0.485 nan 8.270 nan 0.000 0.475 85 I N 0.011 120.530 120.570 -0.085 0.000 2.233 85 I HA -0.235 3.936 4.170 0.001 0.000 0.243 85 I C 2.392 178.520 176.117 0.019 0.000 1.093 85 I CA 1.222 62.512 61.300 -0.016 0.000 1.380 85 I CB 0.023 37.879 38.000 -0.240 0.000 1.067 85 I HN 0.275 nan 8.210 nan 0.000 0.413 86 E N 0.574 120.733 120.200 -0.068 0.000 2.106 86 E HA -0.238 4.112 4.350 0.001 0.000 0.192 86 E C 2.100 178.763 176.600 0.104 0.000 0.984 86 E CA 1.314 57.702 56.400 -0.021 0.000 0.806 86 E CB -0.040 29.600 29.700 -0.100 0.000 0.750 86 E HN 0.609 nan 8.360 nan 0.000 0.458 87 H N -0.736 118.393 119.070 0.099 0.000 2.357 87 H HA -0.092 4.464 4.556 0.001 0.000 0.301 87 H C 2.455 177.856 175.328 0.121 0.000 1.082 87 H CA 1.704 57.825 56.048 0.122 0.000 1.342 87 H CB 0.030 29.867 29.762 0.126 0.000 1.389 87 H HN 0.315 nan 8.280 nan 0.000 0.511 88 T N -0.496 114.202 114.554 0.241 0.000 2.867 88 T HA -0.106 4.245 4.350 0.001 0.000 0.268 88 T C 1.995 176.894 174.700 0.331 0.000 1.057 88 T CA 0.811 63.061 62.100 0.251 0.000 1.136 88 T CB -0.407 68.577 68.868 0.193 0.000 0.874 88 T HN 0.227 nan 8.240 nan 0.000 0.466 89 L N 0.861 122.265 121.223 0.301 0.000 2.109 89 L HA -0.003 4.337 4.340 0.001 0.000 0.207 89 L C 2.861 179.830 176.870 0.165 0.000 1.086 89 L CA 0.991 55.979 54.840 0.246 0.000 0.760 89 L CB -0.698 41.468 42.059 0.179 0.000 0.910 89 L HN 0.223 nan 8.230 nan 0.000 0.437 90 N N 0.238 119.066 118.700 0.214 0.000 2.069 90 N HA -0.242 4.499 4.740 0.001 0.000 0.191 90 N C 1.719 177.392 175.510 0.273 0.000 1.031 90 N CA 1.401 54.608 53.050 0.262 0.000 0.852 90 N CB -0.216 38.460 38.487 0.314 0.000 1.018 90 N HN 0.384 nan 8.380 nan 0.000 0.423 91 E N 0.929 121.283 120.200 0.256 0.000 2.033 91 E HA -0.216 4.134 4.350 0.001 0.000 0.199 91 E C 1.890 178.597 176.600 0.178 0.000 1.011 91 E CA 1.247 57.802 56.400 0.258 0.000 0.815 91 E CB 0.055 29.889 29.700 0.223 0.000 0.755 91 E HN 0.082 nan 8.360 nan 0.000 0.451 92 K N 0.792 121.249 120.400 0.095 0.000 2.026 92 K HA -0.192 4.128 4.320 0.001 0.000 0.208 92 K C 2.330 178.892 176.600 -0.063 0.000 1.048 92 K CA 1.450 57.691 56.287 -0.076 0.000 0.929 92 K CB -0.270 31.987 32.500 -0.405 0.000 0.713 92 K HN 0.063 nan 8.250 nan 0.000 0.439 93 R N 0.368 120.848 120.500 -0.033 0.000 2.092 93 R HA -0.028 4.313 4.340 0.001 0.000 0.231 93 R C 2.445 178.841 176.300 0.161 0.000 1.119 93 R CA 1.141 57.195 56.100 -0.077 0.000 0.970 93 R CB -0.152 29.995 30.300 -0.254 0.000 0.864 93 R HN 0.168 nan 8.270 nan 0.000 0.440 94 I N 0.537 121.327 120.570 0.367 0.000 2.163 94 I HA -0.294 3.877 4.170 0.001 0.000 0.240 94 I C 2.236 178.556 176.117 0.337 0.000 1.081 94 I CA 1.091 62.726 61.300 0.559 0.000 1.353 94 I CB -0.223 38.127 38.000 0.583 0.000 1.054 94 I HN 0.210 nan 8.210 nan 0.000 0.407 95 L N 0.578 121.883 121.223 0.136 0.000 2.013 95 L HA -0.281 4.059 4.340 0.001 0.000 0.212 95 L C 2.720 179.597 176.870 0.012 0.000 1.073 95 L CA 1.841 56.649 54.840 -0.053 0.000 0.753 95 L CB -0.537 41.448 42.059 -0.123 0.000 0.890 95 L HN 0.403 nan 8.230 nan 0.000 0.432 96 Q N -0.557 119.257 119.800 0.024 0.000 2.291 96 Q HA -0.100 4.240 4.340 0.001 0.000 0.205 96 Q C 1.749 177.787 176.000 0.062 0.000 0.970 96 Q CA 1.593 57.400 55.803 0.006 0.000 0.876 96 Q CB -0.389 28.323 28.738 -0.043 0.000 0.935 96 Q HN 0.378 nan 8.270 nan 0.000 0.455 97 A N 0.774 123.688 122.820 0.157 0.000 2.095 97 A HA 0.315 4.635 4.320 0.001 0.000 0.212 97 A C 0.905 178.726 177.584 0.395 0.000 1.162 97 A CA 0.299 52.461 52.037 0.208 0.000 0.753 97 A CB -0.063 19.007 19.000 0.117 0.000 0.840 97 A HN 0.350 nan 8.150 nan 0.000 0.468 98 V N -1.355 118.794 119.914 0.392 0.000 2.904 98 V HA 0.641 4.762 4.120 0.001 0.000 0.305 98 V C -0.511 175.746 176.094 0.273 0.000 1.067 98 V CA -0.660 61.895 62.300 0.426 0.000 1.044 98 V CB 1.247 33.307 31.823 0.395 0.000 1.050 98 V HN 0.343 nan 8.190 nan 0.000 0.475 99 N N 1.897 120.773 118.700 0.293 0.000 2.629 99 N HA 0.543 5.283 4.740 0.001 0.000 0.277 99 N C -1.797 173.739 175.510 0.043 0.000 1.188 99 N CA -0.310 52.825 53.050 0.142 0.000 0.835 99 N CB 1.233 39.809 38.487 0.149 0.000 1.420 99 N HN 0.820 nan 8.380 nan 0.000 0.542 100 F N 3.842 123.635 119.950 -0.261 0.000 2.628 100 F HA 0.509 5.037 4.527 0.001 0.000 0.309 100 F C -1.847 173.767 175.800 -0.309 0.000 1.108 100 F CA -1.748 56.018 58.000 -0.390 0.000 0.971 100 F CB 2.074 40.641 39.000 -0.722 0.000 1.279 100 F HN 0.267 nan 8.300 nan 0.000 0.441 101 P HA -0.132 nan 4.420 nan 0.000 0.217 101 P C 0.594 177.497 177.300 -0.662 0.000 1.148 101 P CA 1.617 64.130 63.100 -0.978 0.000 0.828 101 P CB -0.004 30.725 31.700 -1.619 0.000 0.783 102 F N -1.555 118.322 119.950 -0.121 0.000 2.660 102 F HA 0.258 4.786 4.527 0.001 0.000 0.297 102 F C 0.807 176.682 175.800 0.125 0.000 1.132 102 F CA -0.420 57.610 58.000 0.049 0.000 1.372 102 F CB -0.725 38.343 39.000 0.112 0.000 1.003 102 F HN -0.195 nan 8.300 nan 0.000 0.524 103 L N 0.165 121.514 121.223 0.210 0.000 2.334 103 L HA 0.496 4.837 4.340 0.001 0.000 0.276 103 L C -0.011 176.928 176.870 0.115 0.000 1.014 103 L CA -1.213 53.751 54.840 0.206 0.000 0.815 103 L CB 2.055 44.232 42.059 0.196 0.000 1.268 103 L HN -0.338 nan 8.230 nan 0.000 0.428 104 V N 2.424 122.413 119.914 0.126 0.000 2.673 104 V HA -0.006 4.114 4.120 0.001 0.000 0.303 104 V C 0.373 176.470 176.094 0.005 0.000 1.046 104 V CA 0.067 62.418 62.300 0.085 0.000 1.126 104 V CB 0.948 32.845 31.823 0.125 0.000 0.934 104 V HN 0.619 nan 8.190 nan 0.000 0.487 105 K N 3.570 123.977 120.400 0.011 0.000 2.211 105 K HA 0.456 4.777 4.320 0.001 0.000 0.275 105 K C -0.691 175.879 176.600 -0.050 0.000 1.024 105 K CA -0.759 55.510 56.287 -0.029 0.000 0.887 105 K CB 1.206 33.695 32.500 -0.019 0.000 1.084 105 K HN 0.511 nan 8.250 nan 0.000 0.463 106 L N 4.158 125.328 121.223 -0.089 0.000 2.367 106 L HA 0.080 4.420 4.340 0.001 0.000 0.275 106 L C 0.770 177.516 176.870 -0.206 0.000 1.129 106 L CA 0.763 55.535 54.840 -0.114 0.000 0.839 106 L CB 0.748 42.749 42.059 -0.097 0.000 1.133 106 L HN 0.740 nan 8.230 nan 0.000 0.453 107 E N 4.420 124.417 120.200 -0.339 0.000 2.132 107 E HA 0.180 4.530 4.350 0.001 0.000 0.193 107 E C -0.475 175.551 176.600 -0.957 0.000 0.951 107 E CA 0.935 56.873 56.400 -0.769 0.000 0.843 107 E CB 0.180 29.217 29.700 -1.105 0.000 0.807 107 E HN 0.525 nan 8.360 nan 0.000 0.467 108 F N 0.009 119.928 119.950 -0.051 0.000 2.613 108 F HA 0.359 4.886 4.527 0.001 0.000 0.310 108 F C -0.328 175.529 175.800 0.095 0.000 1.085 108 F CA -1.107 56.933 58.000 0.067 0.000 0.945 108 F CB 2.043 41.155 39.000 0.186 0.000 1.298 108 F HN -0.288 nan 8.300 nan 0.000 0.455 109 S N 1.560 117.474 115.700 0.357 0.000 2.541 109 S HA 0.931 5.402 4.470 0.001 0.000 0.280 109 S C -1.188 173.682 174.600 0.451 0.000 1.112 109 S CA -0.741 57.599 58.200 0.234 0.000 0.925 109 S CB 2.206 65.382 63.200 -0.039 0.000 1.067 109 S HN 0.772 nan 8.310 nan 0.000 0.479 110 F N -1.071 119.107 119.950 0.382 0.000 2.877 110 F HA 0.853 5.381 4.527 0.001 0.000 0.319 110 F C -1.474 174.608 175.800 0.468 0.000 1.174 110 F CA -1.220 56.996 58.000 0.360 0.000 0.903 110 F CB 0.982 40.121 39.000 0.231 0.000 1.357 110 F HN 0.860 nan 8.300 nan 0.000 0.472 111 K N -0.434 120.300 120.400 0.555 0.000 2.548 111 K HA 0.761 5.081 4.320 0.001 0.000 0.282 111 K C -2.279 174.554 176.600 0.387 0.000 1.006 111 K CA -0.726 55.780 56.287 0.365 0.000 0.892 111 K CB 2.860 35.417 32.500 0.095 0.000 1.499 111 K HN 0.836 nan 8.250 nan 0.000 0.433 112 D N -0.588 119.988 120.400 0.293 0.000 3.158 112 D HA 0.242 4.883 4.640 0.001 0.000 0.314 112 D C 0.129 176.500 176.300 0.117 0.000 1.308 112 D CA -0.549 53.580 54.000 0.214 0.000 1.001 112 D CB -0.171 40.779 40.800 0.251 0.000 1.389 112 D HN 0.420 nan 8.370 nan 0.000 0.595 113 N N -0.522 118.236 118.700 0.097 0.000 2.069 113 N HA -0.070 4.670 4.740 0.001 0.000 0.191 113 N C 1.403 176.930 175.510 0.029 0.000 1.031 113 N CA 1.809 54.895 53.050 0.059 0.000 0.852 113 N CB -0.321 38.198 38.487 0.053 0.000 1.018 113 N HN 0.366 nan 8.380 nan 0.000 0.423 114 S N -0.379 115.337 115.700 0.028 0.000 2.499 114 S HA 0.208 4.678 4.470 0.001 0.000 0.225 114 S C 0.325 174.854 174.600 -0.118 0.000 1.050 114 S CA -0.153 58.035 58.200 -0.020 0.000 0.928 114 S CB 0.485 63.690 63.200 0.008 0.000 0.803 114 S HN 0.266 nan 8.310 nan 0.000 0.506 115 N N 0.616 119.224 118.700 -0.154 0.000 2.321 115 N HA 0.526 5.266 4.740 0.001 0.000 0.290 115 N C -1.473 173.661 175.510 -0.627 0.000 1.212 115 N CA -0.466 52.321 53.050 -0.438 0.000 0.767 115 N CB 1.637 39.767 38.487 -0.595 0.000 1.494 115 N HN 0.044 nan 8.380 nan 0.000 0.479 116 L N 1.056 121.747 121.223 -0.887 0.000 2.334 116 L HA 0.538 4.879 4.340 0.001 0.000 0.275 116 L C -1.061 175.208 176.870 -1.002 0.000 1.036 116 L CA -0.703 53.566 54.840 -0.953 0.000 0.807 116 L CB 0.620 41.938 42.059 -1.236 0.000 1.231 116 L HN 0.427 nan 8.230 nan 0.000 0.438 117 Y N 1.906 121.929 120.300 -0.462 0.000 2.406 117 Y HA 0.630 5.180 4.550 0.001 0.000 0.340 117 Y C -0.317 175.376 175.900 -0.345 0.000 0.975 117 Y CA -0.644 57.115 58.100 -0.568 0.000 1.056 117 Y CB 2.124 39.782 38.460 -1.336 0.000 1.210 117 Y HN 0.413 nan 8.280 nan 0.000 0.448 118 M N 3.641 123.204 119.600 -0.061 0.000 2.259 118 M HA 0.578 5.059 4.480 0.001 0.000 0.304 118 M C -1.505 174.780 176.300 -0.025 0.000 1.019 118 M CA -0.815 54.486 55.300 0.002 0.000 0.922 118 M CB 2.161 34.794 32.600 0.054 0.000 1.600 118 M HN 0.317 nan 8.290 nan 0.000 0.433 119 V N 5.254 125.165 119.914 -0.006 0.000 2.384 119 V HA 0.614 4.734 4.120 0.001 0.000 0.287 119 V C -0.037 176.006 176.094 -0.085 0.000 1.020 119 V CA -0.535 61.730 62.300 -0.058 0.000 0.850 119 V CB 1.406 33.193 31.823 -0.060 0.000 0.987 119 V HN 0.931 nan 8.190 nan 0.000 0.436 120 M N 2.151 121.749 119.600 -0.003 0.000 2.691 120 M HA 0.715 5.195 4.480 0.001 0.000 0.293 120 M C -0.508 175.925 176.300 0.222 0.000 1.259 120 M CA -0.869 54.459 55.300 0.046 0.000 0.827 120 M CB 2.039 34.675 32.600 0.061 0.000 1.753 120 M HN 0.443 nan 8.290 nan 0.000 0.465 121 E N 1.349 121.681 120.200 0.219 0.000 2.529 121 E HA -0.029 4.322 4.350 0.001 0.000 0.259 121 E C -1.589 175.201 176.600 0.316 0.000 0.966 121 E CA 0.441 57.016 56.400 0.292 0.000 0.937 121 E CB 0.318 30.125 29.700 0.178 0.000 0.923 121 E HN 0.442 nan 8.360 nan 0.000 0.468 122 Y N 2.946 123.361 120.300 0.193 0.000 2.308 122 Y HA 0.284 4.835 4.550 0.001 0.000 0.329 122 Y C -0.615 175.387 175.900 0.170 0.000 1.111 122 Y CA -0.823 57.368 58.100 0.152 0.000 1.179 122 Y CB 0.884 39.415 38.460 0.119 0.000 1.201 122 Y HN 0.182 nan 8.280 nan 0.000 0.483 123 V N 9.631 129.317 119.914 -0.380 0.000 2.289 123 V HA 0.232 4.352 4.120 0.001 0.000 0.272 123 V C -1.847 173.989 176.094 -0.430 0.000 1.026 123 V CA -1.269 60.881 62.300 -0.250 0.000 0.807 123 V CB 1.253 33.092 31.823 0.028 0.000 1.044 123 V HN 0.751 nan 8.190 nan 0.000 0.443 124 P HA -0.043 nan 4.420 nan 0.000 0.221 124 P C 1.673 179.012 177.300 0.065 0.000 1.150 124 P CA 1.112 64.092 63.100 -0.201 0.000 0.800 124 P CB 0.377 32.056 31.700 -0.035 0.000 0.787 125 G N -0.114 108.717 108.800 0.053 0.000 2.499 125 G HA2 0.058 4.019 3.960 0.001 0.000 0.221 125 G HA3 0.058 4.019 3.960 0.001 0.000 0.221 125 G C 0.953 175.939 174.900 0.143 0.000 1.109 125 G CA 0.803 45.972 45.100 0.115 0.000 0.749 125 G HN 0.664 nan 8.290 nan 0.000 0.568 126 G N -0.583 108.195 108.800 -0.037 0.000 2.681 126 G HA2 -0.176 3.785 3.960 0.001 0.000 0.220 126 G HA3 -0.176 3.785 3.960 0.001 0.000 0.220 126 G C -0.407 174.463 174.900 -0.050 0.000 1.353 126 G CA -0.160 44.703 45.100 -0.395 0.000 0.872 126 G HN 0.540 nan 8.290 nan 0.000 0.557 127 E N -0.186 119.948 120.200 -0.110 0.000 2.301 127 E HA 0.389 4.740 4.350 0.001 0.000 0.275 127 E C 1.648 178.365 176.600 0.194 0.000 1.030 127 E CA -0.188 56.264 56.400 0.087 0.000 0.852 127 E CB 1.283 31.048 29.700 0.109 0.000 1.060 127 E HN 0.564 nan 8.360 nan 0.000 0.401 128 M N 3.403 123.132 119.600 0.215 0.000 2.143 128 M HA -0.228 4.253 4.480 0.001 0.000 0.258 128 M C 1.696 178.127 176.300 0.218 0.000 1.071 128 M CA 1.663 57.105 55.300 0.236 0.000 1.088 128 M CB -0.129 32.532 32.600 0.101 0.000 1.360 128 M HN 0.720 nan 8.290 nan 0.000 0.404 129 F N 0.799 120.780 119.950 0.052 0.000 2.063 129 F HA -0.321 4.207 4.527 0.001 0.000 0.298 129 F C 2.253 178.033 175.800 -0.033 0.000 1.109 129 F CA 2.510 60.517 58.000 0.011 0.000 1.212 129 F CB -0.719 38.290 39.000 0.015 0.000 0.973 129 F HN 0.202 nan 8.300 nan 0.000 0.480 130 S N -0.509 115.207 115.700 0.026 0.000 2.359 130 S HA -0.240 4.231 4.470 0.001 0.000 0.224 130 S C 1.852 176.297 174.600 -0.259 0.000 1.035 130 S CA 1.424 59.524 58.200 -0.168 0.000 1.018 130 S CB -0.788 62.272 63.200 -0.233 0.000 0.876 130 S HN 0.539 nan 8.310 nan 0.000 0.448 131 H N 0.451 119.501 119.070 -0.033 0.000 2.387 131 H HA 0.033 4.590 4.556 0.001 0.000 0.299 131 H C 2.209 177.482 175.328 -0.092 0.000 1.090 131 H CA 1.160 57.179 56.048 -0.048 0.000 1.332 131 H CB -0.544 29.205 29.762 -0.022 0.000 1.386 131 H HN 0.236 nan 8.280 nan 0.000 0.516 132 L N 1.130 122.319 121.223 -0.057 0.000 2.072 132 L HA -0.072 4.269 4.340 0.001 0.000 0.205 132 L C 2.355 178.996 176.870 -0.383 0.000 1.079 132 L CA 1.307 55.917 54.840 -0.384 0.000 0.752 132 L CB -0.262 41.484 42.059 -0.522 0.000 0.906 132 L HN -0.085 nan 8.230 nan 0.000 0.436 133 R N -0.276 119.965 120.500 -0.431 0.000 2.096 133 R HA -0.128 4.212 4.340 0.001 0.000 0.235 133 R C 2.398 178.565 176.300 -0.223 0.000 1.127 133 R CA 1.402 57.271 56.100 -0.385 0.000 0.968 133 R CB -0.735 29.260 30.300 -0.509 0.000 0.861 133 R HN 0.440 nan 8.270 nan 0.000 0.440 134 R N 0.380 120.777 120.500 -0.172 0.000 2.057 134 R HA 0.060 4.400 4.340 0.001 0.000 0.229 134 R C 2.346 178.603 176.300 -0.071 0.000 1.136 134 R CA 1.006 57.050 56.100 -0.093 0.000 0.952 134 R CB -0.144 30.125 30.300 -0.051 0.000 0.848 134 R HN 0.109 nan 8.270 nan 0.000 0.430 135 I N -0.539 119.990 120.570 -0.067 0.000 2.394 135 I HA -0.099 4.071 4.170 0.001 0.000 0.251 135 I C 1.743 177.816 176.117 -0.074 0.000 1.136 135 I CA 1.266 62.541 61.300 -0.041 0.000 1.425 135 I CB -0.030 37.980 38.000 0.017 0.000 1.079 135 I HN 0.645 nan 8.210 nan 0.000 0.425 136 G N 1.231 109.950 108.800 -0.136 0.000 3.047 136 G HA2 -0.206 3.755 3.960 0.001 0.000 0.203 136 G HA3 -0.206 3.755 3.960 0.001 0.000 0.203 136 G C 0.453 175.230 174.900 -0.205 0.000 1.444 136 G CA 0.059 45.078 45.100 -0.136 0.000 1.020 136 G HN 0.450 nan 8.290 nan 0.000 0.563 137 R N -0.817 119.556 120.500 -0.212 0.000 2.741 137 R HA 0.680 5.021 4.340 0.001 0.000 0.274 137 R C -1.634 174.571 176.300 -0.157 0.000 1.029 137 R CA -0.934 54.981 56.100 -0.308 0.000 0.880 137 R CB 0.387 30.583 30.300 -0.174 0.000 1.264 137 R HN 0.355 nan 8.270 nan 0.000 0.465 138 F N 0.961 120.837 119.950 -0.124 0.000 2.458 138 F HA 0.444 4.971 4.527 0.001 0.000 0.330 138 F C 1.064 176.829 175.800 -0.059 0.000 1.082 138 F CA -1.059 56.842 58.000 -0.165 0.000 0.995 138 F CB 1.867 40.679 39.000 -0.313 0.000 1.170 138 F HN 0.730 nan 8.300 nan 0.000 0.478 139 S N 0.728 116.544 115.700 0.194 0.000 2.596 139 S HA 0.103 4.574 4.470 0.001 0.000 0.260 139 S C 0.889 175.556 174.600 0.112 0.000 1.336 139 S CA -0.400 57.862 58.200 0.104 0.000 0.993 139 S CB 0.604 63.836 63.200 0.053 0.000 0.923 139 S HN 0.691 nan 8.310 nan 0.000 0.567 140 E N 1.101 121.343 120.200 0.069 0.000 2.072 140 E HA -0.067 4.283 4.350 0.001 0.000 0.191 140 E C -0.783 175.782 176.600 -0.058 0.000 0.985 140 E CA 1.153 57.615 56.400 0.104 0.000 0.801 140 E CB -1.310 28.478 29.700 0.146 0.000 0.750 140 E HN 0.594 nan 8.360 nan 0.000 0.452 141 P HA -0.180 nan 4.420 nan 0.000 0.216 141 P C 1.074 178.273 177.300 -0.169 0.000 1.150 141 P CA 1.330 64.296 63.100 -0.223 0.000 0.837 141 P CB -0.056 31.523 31.700 -0.202 0.000 0.786 142 H N -0.610 118.326 119.070 -0.224 0.000 2.299 142 H HA -0.047 4.510 4.556 0.001 0.000 0.302 142 H C 1.933 177.080 175.328 -0.300 0.000 1.078 142 H CA 1.232 57.072 56.048 -0.347 0.000 1.323 142 H CB -0.188 29.382 29.762 -0.320 0.000 1.381 142 H HN -0.018 nan 8.280 nan 0.000 0.498 143 A N 1.060 123.966 122.820 0.142 0.000 1.933 143 A HA -0.193 4.128 4.320 0.001 0.000 0.218 143 A C 2.351 180.101 177.584 0.275 0.000 1.175 143 A CA 1.556 53.772 52.037 0.298 0.000 0.628 143 A CB -0.632 18.580 19.000 0.354 0.000 0.814 143 A HN 0.493 nan 8.150 nan 0.000 0.444 144 R N -1.573 118.966 120.500 0.065 0.000 2.081 144 R HA -0.155 4.185 4.340 0.001 0.000 0.235 144 R C 1.963 178.226 176.300 -0.062 0.000 1.131 144 R CA 1.773 57.741 56.100 -0.220 0.000 0.960 144 R CB -0.477 29.262 30.300 -0.934 0.000 0.856 144 R HN 0.490 nan 8.270 nan 0.000 0.436 145 F N 0.667 120.450 119.950 -0.279 0.000 2.095 145 F HA -0.266 4.262 4.527 0.001 0.000 0.298 145 F C 1.455 177.140 175.800 -0.191 0.000 1.104 145 F CA 1.565 59.367 58.000 -0.330 0.000 1.232 145 F CB -0.434 38.252 39.000 -0.523 0.000 0.987 145 F HN 0.015 nan 8.300 nan 0.000 0.475 146 Y N 0.447 120.693 120.300 -0.089 0.000 2.200 146 Y HA 0.007 4.558 4.550 0.001 0.000 0.290 146 Y C 2.673 178.526 175.900 -0.079 0.000 1.137 146 Y CA 0.587 58.590 58.100 -0.161 0.000 1.163 146 Y CB -1.676 36.816 38.460 0.054 0.000 0.988 146 Y HN 0.168 nan 8.280 nan 0.000 0.518 147 A N 0.339 123.326 122.820 0.279 0.000 1.883 147 A HA -0.181 4.140 4.320 0.001 0.000 0.217 147 A C 2.518 180.302 177.584 0.333 0.000 1.186 147 A CA 2.217 54.481 52.037 0.379 0.000 0.624 147 A CB -1.266 18.116 19.000 0.638 0.000 0.822 147 A HN 0.390 nan 8.150 nan 0.000 0.444 148 A N -0.888 122.085 122.820 0.255 0.000 1.972 148 A HA -0.216 4.105 4.320 0.001 0.000 0.219 148 A C 2.098 179.732 177.584 0.084 0.000 1.169 148 A CA 1.710 53.808 52.037 0.102 0.000 0.635 148 A CB -0.516 18.284 19.000 -0.332 0.000 0.810 148 A HN 0.696 nan 8.150 nan 0.000 0.446 149 Q N -0.706 118.974 119.800 -0.201 0.000 2.079 149 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 149 Q C 1.852 177.753 176.000 -0.165 0.000 0.974 149 Q CA 1.163 56.693 55.803 -0.455 0.000 0.840 149 Q CB -0.203 27.998 28.738 -0.895 0.000 0.898 149 Q HN 0.597 nan 8.270 nan 0.000 0.430 150 I N 0.080 120.564 120.570 -0.142 0.000 2.439 150 I HA -0.163 4.007 4.170 0.001 0.000 0.251 150 I C 2.219 178.158 176.117 -0.296 0.000 1.139 150 I CA 0.878 61.985 61.300 -0.322 0.000 1.438 150 I CB -1.003 36.767 38.000 -0.383 0.000 1.085 150 I HN 0.047 nan 8.210 nan 0.000 0.427 151 V N 1.089 121.052 119.914 0.082 0.000 2.295 151 V HA -0.242 3.879 4.120 0.001 0.000 0.246 151 V C 2.613 178.862 176.094 0.259 0.000 1.049 151 V CA 1.491 63.971 62.300 0.301 0.000 1.024 151 V CB -0.447 31.567 31.823 0.317 0.000 0.648 151 V HN 0.298 nan 8.190 nan 0.000 0.447 152 L N -0.453 120.954 121.223 0.307 0.000 2.046 152 L HA -0.177 4.163 4.340 0.001 0.000 0.208 152 L C 2.618 179.673 176.870 0.310 0.000 1.077 152 L CA 2.014 57.091 54.840 0.395 0.000 0.747 152 L CB -0.990 41.481 42.059 0.686 0.000 0.896 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 T N -0.445 114.292 114.554 0.305 0.000 2.788 153 T HA -0.130 4.220 4.350 0.001 0.000 0.268 153 T C 1.639 176.369 174.700 0.050 0.000 1.044 153 T CA 1.207 63.399 62.100 0.153 0.000 1.139 153 T CB -0.207 68.751 68.868 0.151 0.000 0.867 153 T HN 0.067 nan 8.240 nan 0.000 0.454 154 F N 1.413 121.238 119.950 -0.208 0.000 2.206 154 F HA 0.143 4.671 4.527 0.001 0.000 0.298 154 F C 2.440 177.929 175.800 -0.518 0.000 1.090 154 F CA -0.032 57.590 58.000 -0.629 0.000 1.323 154 F CB -0.985 37.333 39.000 -1.136 0.000 1.028 154 F HN 0.255 nan 8.300 nan 0.000 0.492 155 E N -0.441 119.809 120.200 0.084 0.000 2.070 155 E HA -0.317 4.034 4.350 0.001 0.000 0.197 155 E C 2.292 178.897 176.600 0.008 0.000 1.004 155 E CA 1.633 58.106 56.400 0.122 0.000 0.805 155 E CB -0.500 29.276 29.700 0.128 0.000 0.744 155 E HN 0.425 nan 8.360 nan 0.000 0.451 156 Y N 1.120 121.286 120.300 -0.223 0.000 2.070 156 Y HA -0.238 4.313 4.550 0.001 0.000 0.280 156 Y C 2.074 177.831 175.900 -0.239 0.000 1.148 156 Y CA 1.962 59.848 58.100 -0.357 0.000 1.125 156 Y CB -0.440 37.415 38.460 -1.009 0.000 0.975 156 Y HN 0.027 nan 8.280 nan 0.000 0.492 157 L N -0.662 120.450 121.223 -0.184 0.000 2.046 157 L HA -0.287 4.053 4.340 0.001 0.000 0.208 157 L C 2.501 179.282 176.870 -0.147 0.000 1.077 157 L CA 1.880 56.614 54.840 -0.176 0.000 0.747 157 L CB -0.795 41.310 42.059 0.077 0.000 0.896 157 L HN 0.415 nan 8.230 nan 0.000 0.432 158 H N -1.102 117.853 119.070 -0.191 0.000 2.423 158 H HA -0.125 4.431 4.556 0.001 0.000 0.297 158 H C 2.523 177.741 175.328 -0.183 0.000 1.075 158 H CA 1.079 57.031 56.048 -0.161 0.000 1.342 158 H CB 0.137 29.867 29.762 -0.052 0.000 1.395 158 H HN 0.422 nan 8.280 nan 0.000 0.530 159 S N 0.995 116.641 115.700 -0.090 0.000 2.442 159 S HA -0.087 4.384 4.470 0.001 0.000 0.236 159 S C 1.615 176.051 174.600 -0.273 0.000 1.007 159 S CA 0.771 58.876 58.200 -0.158 0.000 0.965 159 S CB -0.339 62.761 63.200 -0.165 0.000 0.773 159 S HN 0.333 nan 8.310 nan 0.000 0.504 160 L N 1.240 122.205 121.223 -0.428 0.000 2.741 160 L HA 0.274 4.615 4.340 0.001 0.000 0.237 160 L C -0.265 176.328 176.870 -0.461 0.000 1.178 160 L CA -0.101 54.390 54.840 -0.583 0.000 0.973 160 L CB -0.461 40.955 42.059 -1.072 0.000 1.255 160 L HN 0.132 nan 8.230 nan 0.000 0.498 161 D N 0.677 120.908 120.400 -0.283 0.000 2.837 161 D HA -0.177 4.464 4.640 0.001 0.000 0.230 161 D C -0.103 176.077 176.300 -0.200 0.000 1.152 161 D CA 0.862 54.734 54.000 -0.212 0.000 0.736 161 D CB -1.186 39.505 40.800 -0.181 0.000 1.084 161 D HN 0.311 nan 8.370 nan 0.000 0.429 162 L N 0.591 121.700 121.223 -0.190 0.000 2.307 162 L HA 0.538 4.879 4.340 0.001 0.000 0.284 162 L C 0.774 177.629 176.870 -0.026 0.000 1.023 162 L CA -0.754 54.032 54.840 -0.090 0.000 0.810 162 L CB 1.525 43.538 42.059 -0.076 0.000 1.231 162 L HN -0.113 nan 8.230 nan 0.000 0.423 163 I N 1.634 122.191 120.570 -0.022 0.000 2.412 163 I HA 0.160 4.330 4.170 0.001 0.000 0.296 163 I C 0.052 176.185 176.117 0.026 0.000 0.987 163 I CA -0.569 60.705 61.300 -0.044 0.000 1.180 163 I CB 1.792 39.753 38.000 -0.064 0.000 1.340 163 I HN 0.574 nan 8.210 nan 0.000 0.455 164 Y N 5.447 125.646 120.300 -0.169 0.000 2.201 164 Y HA 0.067 4.617 4.550 0.001 0.000 0.292 164 Y C 1.414 177.263 175.900 -0.084 0.000 1.119 164 Y CA 0.954 58.944 58.100 -0.183 0.000 1.127 164 Y CB 0.218 38.583 38.460 -0.159 0.000 1.019 164 Y HN 0.548 nan 8.280 nan 0.000 0.514 165 R N -0.106 120.291 120.500 -0.172 0.000 3.989 165 R HA -0.223 4.117 4.340 0.001 0.000 0.377 165 R C -0.759 175.410 176.300 -0.218 0.000 1.158 165 R CA 1.053 57.055 56.100 -0.164 0.000 1.035 165 R CB -2.164 28.083 30.300 -0.088 0.000 1.557 165 R HN 0.372 nan 8.270 nan 0.000 0.551 166 D N 0.196 120.330 120.400 -0.443 0.000 3.078 166 D HA 0.154 4.794 4.640 0.001 0.000 0.363 166 D C -1.004 175.275 176.300 -0.034 0.000 1.391 166 D CA -0.445 53.417 54.000 -0.230 0.000 0.754 166 D CB 0.394 41.111 40.800 -0.139 0.000 1.238 166 D HN 0.044 nan 8.370 nan 0.000 0.500 167 L N 2.270 123.625 121.223 0.221 0.000 2.462 167 L HA 0.309 4.650 4.340 0.001 0.000 0.272 167 L C -0.084 176.646 176.870 -0.233 0.000 1.166 167 L CA 0.896 55.916 54.840 0.301 0.000 0.880 167 L CB -0.169 42.173 42.059 0.472 0.000 1.142 167 L HN 0.217 nan 8.230 nan 0.000 0.473 168 K N 2.800 123.053 120.400 -0.246 0.000 2.660 168 K HA 0.380 4.700 4.320 0.001 0.000 0.285 168 K C -2.824 173.728 176.600 -0.080 0.000 0.997 168 K CA -1.407 54.553 56.287 -0.545 0.000 0.861 168 K CB 0.557 32.685 32.500 -0.620 0.000 1.469 168 K HN 0.019 nan 8.250 nan 0.000 0.395 169 P HA -0.197 nan 4.420 nan 0.000 0.217 169 P C 0.383 177.796 177.300 0.188 0.000 1.148 169 P CA 1.468 64.673 63.100 0.175 0.000 0.828 169 P CB 0.150 32.021 31.700 0.285 0.000 0.783 170 E N -0.988 119.291 120.200 0.132 0.000 2.209 170 E HA -0.145 4.206 4.350 0.001 0.000 0.196 170 E C 1.169 177.826 176.600 0.095 0.000 0.993 170 E CA 0.985 57.416 56.400 0.052 0.000 0.819 170 E CB -0.630 29.002 29.700 -0.113 0.000 0.745 170 E HN 0.270 nan 8.360 nan 0.000 0.477 171 N N -0.282 118.485 118.700 0.111 0.000 2.230 171 N HA 0.109 4.850 4.740 0.001 0.000 0.202 171 N C -0.676 174.939 175.510 0.175 0.000 1.119 171 N CA 0.171 53.324 53.050 0.172 0.000 0.851 171 N CB 0.579 39.209 38.487 0.239 0.000 0.990 171 N HN 0.108 nan 8.380 nan 0.000 0.497 172 L N 1.683 122.985 121.223 0.131 0.000 2.313 172 L HA 0.435 4.776 4.340 0.001 0.000 0.273 172 L C -0.321 176.607 176.870 0.097 0.000 1.028 172 L CA -0.421 54.473 54.840 0.090 0.000 0.871 172 L CB 0.935 43.011 42.059 0.028 0.000 1.242 172 L HN -0.212 nan 8.230 nan 0.000 0.434 173 L N 3.819 125.118 121.223 0.126 0.000 2.375 173 L HA 0.468 4.808 4.340 0.001 0.000 0.271 173 L C -0.120 176.820 176.870 0.115 0.000 1.107 173 L CA -0.692 54.230 54.840 0.138 0.000 0.806 173 L CB 1.522 43.684 42.059 0.171 0.000 1.146 173 L HN 0.377 nan 8.230 nan 0.000 0.447 174 I N 1.963 122.609 120.570 0.127 0.000 2.330 174 I HA 0.180 4.351 4.170 0.001 0.000 0.289 174 I C -0.096 176.086 176.117 0.107 0.000 1.001 174 I CA -0.611 60.761 61.300 0.120 0.000 1.193 174 I CB 0.987 39.068 38.000 0.135 0.000 1.345 174 I HN 0.602 nan 8.210 nan 0.000 0.461 175 D N 4.999 125.474 120.400 0.126 0.000 2.447 175 D HA 0.098 4.738 4.640 0.001 0.000 0.265 175 D C 0.669 177.010 176.300 0.067 0.000 1.250 175 D CA -0.282 53.779 54.000 0.102 0.000 1.046 175 D CB 0.677 41.550 40.800 0.121 0.000 1.095 175 D HN 0.447 nan 8.370 nan 0.000 0.555 176 Q N -1.440 118.387 119.800 0.045 0.000 2.291 176 Q HA -0.130 4.211 4.340 0.001 0.000 0.205 176 Q C 1.306 177.284 176.000 -0.037 0.000 0.970 176 Q CA 1.157 56.954 55.803 -0.010 0.000 0.876 176 Q CB -0.093 28.599 28.738 -0.076 0.000 0.935 176 Q HN 0.438 nan 8.270 nan 0.000 0.455 177 Q N -1.014 118.810 119.800 0.040 0.000 2.320 177 Q HA 0.166 4.507 4.340 0.001 0.000 0.201 177 Q C 0.696 176.810 176.000 0.191 0.000 0.910 177 Q CA 0.586 56.450 55.803 0.102 0.000 0.946 177 Q CB 0.837 29.666 28.738 0.152 0.000 1.062 177 Q HN 0.449 nan 8.270 nan 0.000 0.503 178 G N -0.728 108.141 108.800 0.116 0.000 2.148 178 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 178 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 178 G C -0.396 174.672 174.900 0.281 0.000 0.981 178 G CA -0.133 45.024 45.100 0.095 0.000 0.670 178 G HN 0.308 nan 8.290 nan 0.000 0.528 179 Y N -0.086 120.361 120.300 0.245 0.000 2.403 179 Y HA 0.629 5.180 4.550 0.001 0.000 0.323 179 Y C 1.278 177.280 175.900 0.170 0.000 1.226 179 Y CA -1.227 57.026 58.100 0.254 0.000 1.235 179 Y CB 0.728 39.333 38.460 0.242 0.000 1.248 179 Y HN 0.041 nan 8.280 nan 0.000 0.489 180 I N 2.717 123.419 120.570 0.219 0.000 2.575 180 I HA 0.068 4.238 4.170 0.001 0.000 0.285 180 I C -0.295 175.957 176.117 0.225 0.000 1.085 180 I CA -0.299 61.070 61.300 0.115 0.000 1.403 180 I CB 0.732 38.713 38.000 -0.031 0.000 1.409 180 I HN 0.468 nan 8.210 nan 0.000 0.557 181 Q N 5.294 125.200 119.800 0.176 0.000 2.347 181 Q HA 0.327 4.667 4.340 0.001 0.000 0.265 181 Q C -0.831 175.279 176.000 0.184 0.000 1.024 181 Q CA -0.637 55.282 55.803 0.194 0.000 0.731 181 Q CB 2.380 31.218 28.738 0.167 0.000 1.245 181 Q HN 0.346 nan 8.270 nan 0.000 0.472 182 V N 2.527 122.561 119.914 0.201 0.000 2.521 182 V HA 0.213 4.334 4.120 0.001 0.000 0.286 182 V C 0.728 177.025 176.094 0.338 0.000 1.034 182 V CA 0.515 62.932 62.300 0.195 0.000 1.045 182 V CB 1.165 33.035 31.823 0.078 0.000 0.974 182 V HN 0.681 nan 8.190 nan 0.000 0.480 183 T N 2.579 117.349 114.554 0.360 0.000 2.858 183 T HA 0.443 4.793 4.350 0.001 0.000 0.285 183 T C -0.634 174.375 174.700 0.515 0.000 1.052 183 T CA -0.252 62.096 62.100 0.414 0.000 1.009 183 T CB 1.255 70.292 68.868 0.281 0.000 1.241 183 T HN 0.891 nan 8.240 nan 0.000 0.542 184 D N 0.473 121.130 120.400 0.428 0.000 3.908 184 D HA -0.158 4.483 4.640 0.001 0.000 0.237 184 D C -0.642 175.902 176.300 0.407 0.000 1.091 184 D CA 0.416 54.608 54.000 0.319 0.000 1.147 184 D CB -1.090 39.805 40.800 0.159 0.000 0.857 184 D HN 0.398 nan 8.370 nan 0.000 0.410 185 F N 1.178 121.223 119.950 0.158 0.000 2.713 185 F HA 0.364 4.892 4.527 0.001 0.000 0.294 185 F C 2.187 177.986 175.800 -0.001 0.000 1.152 185 F CA 0.202 58.303 58.000 0.168 0.000 1.385 185 F CB 0.316 39.460 39.000 0.240 0.000 0.981 185 F HN 0.389 nan 8.300 nan 0.000 0.514 186 G N -0.178 108.586 108.800 -0.059 0.000 2.469 186 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 186 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 186 G C 1.101 175.687 174.900 -0.524 0.000 1.136 186 G CA 0.861 45.761 45.100 -0.332 0.000 0.759 186 G HN 0.314 nan 8.290 nan 0.000 0.562 187 F N 1.101 120.958 119.950 -0.155 0.000 2.654 187 F HA 0.625 5.152 4.527 0.001 0.000 0.303 187 F C 1.278 176.962 175.800 -0.194 0.000 1.099 187 F CA -1.248 56.566 58.000 -0.310 0.000 1.270 187 F CB -0.034 38.768 39.000 -0.329 0.000 1.024 187 F HN 0.165 nan 8.300 nan 0.000 0.548 188 A N 1.436 124.276 122.820 0.034 0.000 2.425 188 A HA 0.504 4.824 4.320 0.001 0.000 0.249 188 A C 0.231 177.937 177.584 0.203 0.000 1.084 188 A CA -0.084 52.017 52.037 0.108 0.000 0.781 188 A CB 0.382 19.514 19.000 0.221 0.000 1.019 188 A HN 0.314 nan 8.150 nan 0.000 0.490 189 K N 1.411 121.919 120.400 0.181 0.000 2.543 189 K HA 0.380 4.700 4.320 0.001 0.000 0.255 189 K C -0.808 175.879 176.600 0.146 0.000 0.934 189 K CA -0.647 55.763 56.287 0.205 0.000 0.810 189 K CB 1.555 34.163 32.500 0.180 0.000 1.315 189 K HN 0.754 nan 8.250 nan 0.000 0.433 190 R N 3.289 123.898 120.500 0.182 0.000 2.248 190 R HA 0.283 4.624 4.340 0.001 0.000 0.337 190 R C -1.348 174.975 176.300 0.038 0.000 1.085 190 R CA -0.248 55.880 56.100 0.045 0.000 0.934 190 R CB 0.543 30.813 30.300 -0.049 0.000 1.034 190 R HN 0.268 nan 8.270 nan 0.000 0.465 191 V N 5.772 125.670 119.914 -0.026 0.000 2.409 191 V HA 0.261 4.382 4.120 0.001 0.000 0.290 191 V C -0.509 175.547 176.094 -0.064 0.000 1.017 191 V CA -0.870 61.410 62.300 -0.033 0.000 0.841 191 V CB 1.618 33.403 31.823 -0.064 0.000 1.003 191 V HN 0.717 nan 8.190 nan 0.000 0.426 192 K N 3.501 123.877 120.400 -0.039 0.000 2.227 192 K HA 0.693 5.014 4.320 0.001 0.000 0.280 192 K C 0.896 177.478 176.600 -0.030 0.000 1.041 192 K CA 0.604 56.866 56.287 -0.042 0.000 0.905 192 K CB 1.498 33.982 32.500 -0.026 0.000 1.068 192 K HN 1.006 nan 8.250 nan 0.000 0.470 193 G N 2.859 111.631 108.800 -0.046 0.000 2.603 193 G HA2 -0.269 3.691 3.960 0.001 0.000 0.245 193 G HA3 -0.269 3.691 3.960 0.001 0.000 0.245 193 G C -0.676 174.171 174.900 -0.088 0.000 1.195 193 G CA -0.622 44.454 45.100 -0.039 0.000 0.953 193 G HN 0.564 nan 8.290 nan 0.000 0.566 194 R N -0.195 120.258 120.500 -0.078 0.000 2.787 194 R HA 0.751 5.092 4.340 0.001 0.000 0.271 194 R C -0.413 175.755 176.300 -0.220 0.000 0.993 194 R CA 0.001 55.945 56.100 -0.261 0.000 0.993 194 R CB 1.986 32.046 30.300 -0.400 0.000 1.155 194 R HN 0.666 nan 8.270 nan 0.000 0.486 195 T N -0.124 114.099 114.554 -0.551 0.000 2.865 195 T HA 0.512 4.862 4.350 0.001 0.000 0.294 195 T C -1.416 172.843 174.700 -0.736 0.000 1.119 195 T CA -0.553 61.336 62.100 -0.353 0.000 1.007 195 T CB 1.022 69.708 68.868 -0.304 0.000 1.225 195 T HN 0.398 nan 8.240 nan 0.000 0.515 199 C N 1.340 120.525 119.300 -0.193 0.000 3.291 199 C HA 1.083 5.543 4.460 0.001 0.000 0.316 199 C C 0.571 175.254 174.990 -0.512 0.000 1.391 199 C CA 0.039 58.776 59.018 -0.468 0.000 1.394 199 C CB 0.977 28.274 27.740 -0.738 0.000 1.744 199 C HN 1.894 nan 8.230 nan 0.000 0.461 200 G N 0.766 109.151 108.800 -0.691 0.000 2.362 200 G HA2 0.393 4.354 3.960 0.001 0.000 0.517 200 G HA3 0.393 4.354 3.960 0.001 0.000 0.517 200 G C -0.866 173.971 174.900 -0.105 0.000 1.256 200 G CA -0.167 44.736 45.100 -0.327 0.000 1.027 200 G HN 1.397 nan 8.290 nan 0.000 0.491 201 T N 2.543 117.124 114.554 0.046 0.000 2.794 201 T HA 0.590 4.940 4.350 0.001 0.000 0.280 201 T C -1.340 173.499 174.700 0.231 0.000 0.987 201 T CA -0.653 61.533 62.100 0.144 0.000 0.993 201 T CB 2.163 71.132 68.868 0.168 0.000 0.939 201 T HN 0.311 nan 8.240 nan 0.000 0.449 202 P HA -0.173 nan 4.420 nan 0.000 0.217 202 P C 1.237 178.725 177.300 0.313 0.000 1.162 202 P CA 1.237 64.535 63.100 0.330 0.000 0.901 202 P CB 0.231 32.013 31.700 0.137 0.000 0.793 203 E N -2.380 117.992 120.200 0.287 0.000 2.209 203 E HA -0.177 4.173 4.350 0.001 0.000 0.196 203 E C 1.370 178.091 176.600 0.201 0.000 0.993 203 E CA 1.133 57.687 56.400 0.257 0.000 0.819 203 E CB -0.669 29.180 29.700 0.249 0.000 0.745 203 E HN 0.467 nan 8.360 nan 0.000 0.477 204 Y N -0.538 119.925 120.300 0.273 0.000 2.458 204 Y HA 0.238 4.789 4.550 0.001 0.000 0.256 204 Y C 0.229 176.305 175.900 0.294 0.000 1.159 204 Y CA -0.321 57.965 58.100 0.310 0.000 1.261 204 Y CB 0.428 39.031 38.460 0.238 0.000 1.119 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.136 122.516 121.223 0.262 0.000 2.462 205 L HA 0.225 4.566 4.340 0.001 0.000 0.272 205 L C 0.770 177.487 176.870 -0.256 0.000 1.166 205 L CA -0.533 54.298 54.840 -0.013 0.000 0.880 205 L CB 0.326 42.328 42.059 -0.095 0.000 1.142 205 L HN 0.107 nan 8.230 nan 0.000 0.473 206 A N 5.957 128.436 122.820 -0.570 0.000 2.366 206 A HA 0.311 4.632 4.320 0.001 0.000 0.249 206 A C -1.520 175.499 177.584 -0.942 0.000 1.084 206 A CA -1.109 50.172 52.037 -1.260 0.000 0.794 206 A CB 0.032 18.531 19.000 -0.836 0.000 1.034 206 A HN 0.606 nan 8.150 nan 0.000 0.491 207 P HA -0.168 nan 4.420 nan 0.000 0.216 207 P C 0.793 177.823 177.300 -0.450 0.000 1.153 207 P CA 1.695 64.415 63.100 -0.633 0.000 0.858 207 P CB 0.093 31.454 31.700 -0.565 0.000 0.789 208 E N -0.555 119.388 120.200 -0.429 0.000 2.118 208 E HA -0.167 4.184 4.350 0.001 0.000 0.195 208 E C 1.995 178.413 176.600 -0.304 0.000 0.992 208 E CA 1.023 57.245 56.400 -0.297 0.000 0.804 208 E CB -1.010 28.553 29.700 -0.228 0.000 0.741 208 E HN 0.296 nan 8.360 nan 0.000 0.458 209 I N 0.332 120.612 120.570 -0.484 0.000 2.202 209 I HA -0.238 3.933 4.170 0.001 0.000 0.242 209 I C 2.138 178.055 176.117 -0.333 0.000 1.091 209 I CA 1.111 62.117 61.300 -0.491 0.000 1.368 209 I CB -0.309 37.292 38.000 -0.666 0.000 1.058 209 I HN 0.077 nan 8.210 nan 0.000 0.410 210 I N 0.554 120.887 120.570 -0.395 0.000 2.394 210 I HA -0.232 3.938 4.170 0.001 0.000 0.251 210 I C 1.849 177.811 176.117 -0.258 0.000 1.136 210 I CA 1.247 62.303 61.300 -0.407 0.000 1.425 210 I CB -0.150 37.563 38.000 -0.479 0.000 1.079 210 I HN 0.175 nan 8.210 nan 0.000 0.425 211 L N 0.243 121.339 121.223 -0.211 0.000 2.653 211 L HA 0.151 4.492 4.340 0.001 0.000 0.232 211 L C 0.605 177.429 176.870 -0.076 0.000 1.169 211 L CA -0.121 54.639 54.840 -0.132 0.000 0.951 211 L CB -0.414 41.567 42.059 -0.130 0.000 1.181 211 L HN 0.157 nan 8.230 nan 0.000 0.460 212 S N 0.974 116.636 115.700 -0.063 0.000 3.559 212 S HA -0.221 4.249 4.470 0.001 0.000 0.369 212 S C 1.066 175.709 174.600 0.072 0.000 0.987 212 S CA 1.362 59.580 58.200 0.030 0.000 1.187 212 S CB -1.148 62.085 63.200 0.054 0.000 0.914 212 S HN 0.792 nan 8.310 nan 0.000 0.480 213 K N 0.235 120.614 120.400 -0.034 0.000 2.447 213 K HA 0.492 4.813 4.320 0.001 0.000 0.205 213 K C 0.615 177.068 176.600 -0.245 0.000 1.059 213 K CA -0.046 56.223 56.287 -0.030 0.000 1.065 213 K CB 0.645 33.122 32.500 -0.038 0.000 0.885 213 K HN 0.883 nan 8.250 nan 0.000 0.545 214 G N 1.724 110.097 108.800 -0.711 0.000 3.307 214 G HA2 -0.198 3.763 3.960 0.001 0.000 0.686 214 G HA3 -0.198 3.763 3.960 0.001 0.000 0.686 214 G C -0.855 173.656 174.900 -0.648 0.000 0.983 214 G CA -0.319 43.947 45.100 -1.390 0.000 0.804 214 G HN 0.463 nan 8.290 nan 0.000 0.531 215 Y N 0.818 120.739 120.300 -0.632 0.000 2.638 215 Y HA 0.868 5.418 4.550 0.001 0.000 0.339 215 Y C -0.017 175.710 175.900 -0.288 0.000 1.084 215 Y CA -0.984 56.894 58.100 -0.369 0.000 1.068 215 Y CB 1.304 39.580 38.460 -0.306 0.000 1.294 215 Y HN 0.873 nan 8.280 nan 0.000 0.480 216 N N -0.207 118.495 118.700 0.003 0.000 3.455 216 N HA 0.286 5.026 4.740 0.001 0.000 0.358 216 N C -0.029 175.450 175.510 -0.052 0.000 1.580 216 N CA -0.777 52.229 53.050 -0.073 0.000 0.692 216 N CB 0.603 39.033 38.487 -0.094 0.000 1.978 216 N HN 0.753 nan 8.380 nan 0.000 0.651 217 K N -0.248 120.039 120.400 -0.189 0.000 2.218 217 K HA -0.090 4.231 4.320 0.001 0.000 0.205 217 K C 1.817 178.300 176.600 -0.195 0.000 1.046 217 K CA 1.630 57.661 56.287 -0.427 0.000 0.933 217 K CB -0.515 31.546 32.500 -0.732 0.000 0.728 217 K HN 0.571 nan 8.250 nan 0.000 0.454 218 A N 1.756 124.602 122.820 0.043 0.000 1.986 218 A HA -0.167 4.153 4.320 0.001 0.000 0.220 218 A C 2.427 180.137 177.584 0.210 0.000 1.171 218 A CA 1.921 54.104 52.037 0.243 0.000 0.640 218 A CB -0.937 18.176 19.000 0.189 0.000 0.811 218 A HN 0.265 nan 8.150 nan 0.000 0.451 219 V N -2.293 117.654 119.914 0.055 0.000 2.594 219 V HA -0.195 3.925 4.120 0.001 0.000 0.253 219 V C 1.671 177.815 176.094 0.083 0.000 1.069 219 V CA 2.364 64.673 62.300 0.015 0.000 1.082 219 V CB -0.756 30.941 31.823 -0.210 0.000 0.680 219 V HN 0.384 nan 8.190 nan 0.000 0.469 220 D N 0.119 120.469 120.400 -0.084 0.000 2.117 220 D HA -0.118 4.523 4.640 0.001 0.000 0.198 220 D C 1.823 178.132 176.300 0.016 0.000 0.982 220 D CA 1.853 55.677 54.000 -0.292 0.000 0.828 220 D CB -0.331 39.856 40.800 -1.022 0.000 0.967 220 D HN 0.731 nan 8.370 nan 0.000 0.464 221 W N 0.624 122.091 121.300 0.278 0.000 2.388 221 W HA -0.093 4.567 4.660 0.001 0.000 0.294 221 W C 2.414 179.141 176.519 0.346 0.000 1.212 221 W CA -0.167 57.387 57.345 0.348 0.000 1.271 221 W CB -0.477 29.163 29.460 0.299 0.000 1.126 221 W HN 0.074 nan 8.180 nan 0.000 0.535 222 W N 1.571 123.085 121.300 0.357 0.000 2.335 222 W HA -0.297 4.363 4.660 0.001 0.000 0.311 222 W C 2.112 178.796 176.519 0.275 0.000 1.213 222 W CA 2.720 60.218 57.345 0.255 0.000 1.274 222 W CB -0.946 28.602 29.460 0.146 0.000 1.148 222 W HN -0.074 nan 8.180 nan 0.000 0.498 223 A N 0.927 124.079 122.820 0.553 0.000 1.940 223 A HA -0.244 4.077 4.320 0.001 0.000 0.219 223 A C 1.999 179.876 177.584 0.487 0.000 1.176 223 A CA 1.908 54.280 52.037 0.558 0.000 0.631 223 A CB -1.238 18.093 19.000 0.552 0.000 0.814 223 A HN 0.369 nan 8.150 nan 0.000 0.446 224 L N 0.187 121.701 121.223 0.485 0.000 2.012 224 L HA -0.098 4.242 4.340 0.001 0.000 0.210 224 L C 2.442 179.481 176.870 0.282 0.000 1.073 224 L CA 2.460 57.560 54.840 0.434 0.000 0.748 224 L CB -1.128 41.270 42.059 0.565 0.000 0.891 224 L HN 0.319 nan 8.230 nan 0.000 0.431 225 G N -1.132 107.770 108.800 0.170 0.000 2.476 225 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 225 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 225 G C 1.525 176.402 174.900 -0.037 0.000 1.164 225 G CA 1.273 46.370 45.100 -0.006 0.000 0.768 225 G HN 0.365 nan 8.290 nan 0.000 0.560 226 V N 0.666 120.518 119.914 -0.103 0.000 2.343 226 V HA -0.128 3.992 4.120 0.001 0.000 0.247 226 V C 2.668 178.796 176.094 0.056 0.000 1.051 226 V CA 1.639 63.830 62.300 -0.182 0.000 1.036 226 V CB -0.505 31.054 31.823 -0.441 0.000 0.654 226 V HN 0.355 nan 8.190 nan 0.000 0.451 227 L N -0.007 121.422 121.223 0.343 0.000 2.017 227 L HA -0.126 4.214 4.340 0.001 0.000 0.208 227 L C 2.214 179.250 176.870 0.275 0.000 1.073 227 L CA 1.928 57.040 54.840 0.452 0.000 0.745 227 L CB -0.425 41.893 42.059 0.431 0.000 0.894 227 L HN 0.201 nan 8.230 nan 0.000 0.432 228 I N -1.635 119.057 120.570 0.203 0.000 2.226 228 I HA -0.337 3.833 4.170 0.001 0.000 0.245 228 I C 2.385 178.522 176.117 0.035 0.000 1.100 228 I CA 1.591 62.948 61.300 0.094 0.000 1.374 228 I CB -0.520 37.453 38.000 -0.046 0.000 1.057 228 I HN 0.354 nan 8.210 nan 0.000 0.413 229 Y N 1.701 121.978 120.300 -0.038 0.000 2.097 229 Y HA -0.329 4.222 4.550 0.001 0.000 0.282 229 Y C 2.611 178.540 175.900 0.049 0.000 1.152 229 Y CA 2.199 60.329 58.100 0.051 0.000 1.136 229 Y CB -0.335 38.134 38.460 0.015 0.000 0.975 229 Y HN 0.168 nan 8.280 nan 0.000 0.498 230 E N -0.482 119.903 120.200 0.310 0.000 2.110 230 E HA -0.231 4.119 4.350 0.001 0.000 0.193 230 E C 2.174 178.777 176.600 0.005 0.000 0.988 230 E CA 1.508 58.012 56.400 0.174 0.000 0.804 230 E CB -0.197 29.632 29.700 0.215 0.000 0.745 230 E HN 0.550 nan 8.360 nan 0.000 0.458 231 M N -0.157 119.464 119.600 0.036 0.000 2.175 231 M HA -0.124 4.356 4.480 0.001 0.000 0.264 231 M C 2.358 178.611 176.300 -0.079 0.000 1.063 231 M CA 1.493 56.765 55.300 -0.046 0.000 1.119 231 M CB -0.035 32.718 32.600 0.255 0.000 1.377 231 M HN 0.201 nan 8.290 nan 0.000 0.415 232 A N -0.289 122.506 122.820 -0.042 0.000 1.935 232 A HA 0.193 4.513 4.320 0.001 0.000 0.214 232 A C 2.228 179.886 177.584 0.124 0.000 1.178 232 A CA 1.430 53.435 52.037 -0.053 0.000 0.640 232 A CB -0.520 18.207 19.000 -0.454 0.000 0.825 232 A HN 0.455 nan 8.150 nan 0.000 0.447 233 A N -2.197 120.638 122.820 0.026 0.000 1.997 233 A HA 0.420 4.740 4.320 0.001 0.000 0.212 233 A C 1.937 179.302 177.584 -0.365 0.000 1.178 233 A CA 1.393 53.293 52.037 -0.228 0.000 0.698 233 A CB -0.548 17.925 19.000 -0.879 0.000 0.842 233 A HN 1.791 nan 8.150 nan 0.000 0.458 234 G N -2.414 106.213 108.800 -0.289 0.000 2.175 234 G HA2 -0.229 3.732 3.960 0.001 0.000 0.244 234 G HA3 -0.229 3.732 3.960 0.001 0.000 0.244 234 G C 0.045 174.901 174.900 -0.073 0.000 0.982 234 G CA 0.676 45.651 45.100 -0.207 0.000 0.641 234 G HN 1.629 nan 8.290 nan 0.000 0.527 235 Y N -1.946 118.374 120.300 0.032 0.000 2.581 235 Y HA 0.802 5.352 4.550 0.001 0.000 0.337 235 Y C -2.909 173.117 175.900 0.210 0.000 1.108 235 Y CA -2.950 55.164 58.100 0.023 0.000 1.033 235 Y CB 0.669 39.070 38.460 -0.098 0.000 1.318 235 Y HN 0.079 nan 8.280 nan 0.000 0.459 236 P HA 0.221 nan 4.420 nan 0.000 0.276 236 P C -2.314 174.972 177.300 -0.023 0.000 1.252 236 P CA -1.721 61.481 63.100 0.170 0.000 0.802 236 P CB 1.430 33.193 31.700 0.105 0.000 1.035 237 P HA 0.017 nan 4.420 nan 0.000 0.222 237 P C -0.245 176.339 177.300 -1.194 0.000 1.153 237 P CA 1.278 63.423 63.100 -1.591 0.000 0.798 237 P CB 0.054 30.469 31.700 -2.142 0.000 0.796 238 F N 1.029 120.849 119.950 -0.218 0.000 2.496 238 F HA 0.473 5.001 4.527 0.001 0.000 0.341 238 F C -0.021 175.767 175.800 -0.019 0.000 1.134 238 F CA -1.349 56.542 58.000 -0.180 0.000 0.968 238 F CB 1.142 40.085 39.000 -0.094 0.000 1.205 238 F HN -0.213 nan 8.300 nan 0.000 0.436 239 F N 0.879 120.864 119.950 0.058 0.000 2.643 239 F HA 1.014 5.541 4.527 0.001 0.000 0.314 239 F C -0.824 174.973 175.800 -0.004 0.000 1.096 239 F CA -1.551 56.465 58.000 0.027 0.000 0.953 239 F CB 1.379 40.389 39.000 0.017 0.000 1.345 239 F HN 0.636 nan 8.300 nan 0.000 0.468 240 A N 1.029 123.978 122.820 0.215 0.000 2.493 240 A HA 0.511 4.832 4.320 0.001 0.000 0.300 240 A C -0.476 177.167 177.584 0.098 0.000 1.152 240 A CA -0.422 51.673 52.037 0.098 0.000 0.643 240 A CB 0.412 19.400 19.000 -0.020 0.000 1.316 240 A HN 0.667 nan 8.150 nan 0.000 0.469 241 D N 0.280 120.708 120.400 0.047 0.000 2.097 241 D HA 0.015 4.655 4.640 0.001 0.000 0.195 241 D C 0.262 176.566 176.300 0.007 0.000 0.989 241 D CA 1.634 55.652 54.000 0.030 0.000 0.827 241 D CB 0.221 41.030 40.800 0.014 0.000 0.966 241 D HN 0.395 nan 8.370 nan 0.000 0.456 242 Q N -1.368 118.418 119.800 -0.024 0.000 2.423 242 Q HA 0.237 4.577 4.340 0.001 0.000 0.278 242 Q C -1.996 173.919 176.000 -0.141 0.000 1.097 242 Q CA -1.740 54.029 55.803 -0.055 0.000 0.809 242 Q CB 2.397 31.109 28.738 -0.042 0.000 1.391 242 Q HN -0.161 nan 8.270 nan 0.000 0.428 243 P HA -0.178 nan 4.420 nan 0.000 0.217 243 P C 1.142 177.937 177.300 -0.841 0.000 1.151 243 P CA 1.489 64.265 63.100 -0.539 0.000 0.849 243 P CB 0.190 31.648 31.700 -0.404 0.000 0.787 244 I N -1.060 119.286 120.570 -0.374 0.000 2.208 244 I HA -0.288 3.883 4.170 0.001 0.000 0.245 244 I C 2.365 178.400 176.117 -0.136 0.000 1.097 244 I CA 1.653 62.859 61.300 -0.155 0.000 1.363 244 I CB -0.751 37.239 38.000 -0.017 0.000 1.051 244 I HN -0.036 nan 8.210 nan 0.000 0.413 245 Q N 0.287 120.003 119.800 -0.140 0.000 2.230 245 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 245 Q C 2.273 178.206 176.000 -0.112 0.000 0.963 245 Q CA 1.145 56.892 55.803 -0.094 0.000 0.866 245 Q CB -0.014 28.682 28.738 -0.071 0.000 0.931 245 Q HN 0.547 nan 8.270 nan 0.000 0.452 246 I N -0.454 120.002 120.570 -0.189 0.000 2.252 246 I HA -0.264 3.907 4.170 0.001 0.000 0.245 246 I C 1.550 177.614 176.117 -0.089 0.000 1.102 246 I CA 1.053 62.266 61.300 -0.144 0.000 1.385 246 I CB -0.279 37.611 38.000 -0.184 0.000 1.064 246 I HN 0.206 nan 8.210 nan 0.000 0.414 247 Y N 1.360 121.622 120.300 -0.065 0.000 2.181 247 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 247 Y C 2.515 178.330 175.900 -0.141 0.000 1.146 247 Y CA 0.693 58.724 58.100 -0.116 0.000 1.164 247 Y CB -1.129 37.276 38.460 -0.091 0.000 0.982 247 Y HN 0.234 nan 8.280 nan 0.000 0.515 248 E N 0.384 120.606 120.200 0.036 0.000 2.070 248 E HA -0.240 4.111 4.350 0.001 0.000 0.197 248 E C 2.062 178.621 176.600 -0.068 0.000 1.004 248 E CA 1.754 58.141 56.400 -0.022 0.000 0.805 248 E CB -0.187 29.498 29.700 -0.024 0.000 0.744 248 E HN 0.464 nan 8.360 nan 0.000 0.451 249 K N 0.302 120.654 120.400 -0.080 0.000 2.097 249 K HA -0.095 4.225 4.320 0.001 0.000 0.205 249 K C 2.158 178.578 176.600 -0.302 0.000 1.050 249 K CA 0.942 57.177 56.287 -0.087 0.000 0.938 249 K CB -0.083 32.429 32.500 0.020 0.000 0.718 249 K HN 0.121 nan 8.250 nan 0.000 0.442 250 I N 1.024 121.297 120.570 -0.494 0.000 2.179 250 I HA -0.269 3.902 4.170 0.001 0.000 0.242 250 I C 2.360 178.218 176.117 -0.432 0.000 1.088 250 I CA 1.197 62.007 61.300 -0.817 0.000 1.357 250 I CB -0.433 37.266 38.000 -0.503 0.000 1.051 250 I HN 0.029 nan 8.210 nan 0.000 0.409 251 V N -1.245 118.509 119.914 -0.267 0.000 2.548 251 V HA -0.180 3.940 4.120 0.001 0.000 0.249 251 V C 2.579 178.604 176.094 -0.115 0.000 1.055 251 V CA 1.671 63.858 62.300 -0.189 0.000 1.065 251 V CB -1.194 30.542 31.823 -0.145 0.000 0.681 251 V HN 0.544 nan 8.190 nan 0.000 0.462 252 S N 1.513 117.155 115.700 -0.097 0.000 2.392 252 S HA -0.018 4.452 4.470 0.001 0.000 0.232 252 S C 1.928 176.523 174.600 -0.008 0.000 1.041 252 S CA 1.708 59.881 58.200 -0.044 0.000 1.026 252 S CB -1.204 61.977 63.200 -0.033 0.000 0.845 252 S HN 2.187 nan 8.310 nan 0.000 0.465 253 G N 0.588 109.399 108.800 0.018 0.000 2.165 253 G HA2 -0.203 3.757 3.960 0.001 0.000 0.226 253 G HA3 -0.203 3.757 3.960 0.001 0.000 0.226 253 G C -0.272 174.684 174.900 0.093 0.000 1.035 253 G CA 0.146 45.295 45.100 0.083 0.000 0.744 253 G HN 0.659 nan 8.290 nan 0.000 0.501 254 K N 0.052 120.519 120.400 0.112 0.000 2.535 254 K HA 0.595 4.915 4.320 0.001 0.000 0.253 254 K C -0.453 176.178 176.600 0.052 0.000 0.953 254 K CA -0.724 55.598 56.287 0.058 0.000 0.863 254 K CB 2.770 35.283 32.500 0.020 0.000 1.111 254 K HN 0.078 nan 8.250 nan 0.000 0.431 255 V N 3.034 122.874 119.914 -0.123 0.000 2.604 255 V HA 0.472 4.592 4.120 0.001 0.000 0.305 255 V C -0.251 175.523 176.094 -0.533 0.000 1.043 255 V CA -0.985 61.064 62.300 -0.420 0.000 0.888 255 V CB 1.919 33.347 31.823 -0.659 0.000 0.995 255 V HN 0.647 nan 8.190 nan 0.000 0.429 256 R N 2.854 123.059 120.500 -0.491 0.000 2.387 256 R HA 0.597 4.938 4.340 0.001 0.000 0.314 256 R C -1.550 174.525 176.300 -0.376 0.000 0.958 256 R CA -0.400 55.484 56.100 -0.361 0.000 0.846 256 R CB 1.612 31.802 30.300 -0.184 0.000 1.147 256 R HN 0.518 nan 8.270 nan 0.000 0.447 257 F N 3.055 122.931 119.950 -0.122 0.000 2.421 257 F HA 0.372 4.899 4.527 0.001 0.000 0.337 257 F C -1.523 173.951 175.800 -0.543 0.000 1.105 257 F CA -2.689 55.085 58.000 -0.376 0.000 1.049 257 F CB 0.647 39.488 39.000 -0.265 0.000 1.139 257 F HN 0.283 nan 8.300 nan 0.000 0.479 258 P HA 0.004 nan 4.420 nan 0.000 0.266 258 P C 0.641 177.650 177.300 -0.486 0.000 1.193 258 P CA 0.161 62.840 63.100 -0.700 0.000 0.770 258 P CB 0.608 31.557 31.700 -1.252 0.000 0.836 259 S N 1.524 117.095 115.700 -0.216 0.000 2.469 259 S HA -0.218 4.253 4.470 0.001 0.000 0.238 259 S C 1.432 176.022 174.600 -0.016 0.000 0.998 259 S CA 1.345 59.501 58.200 -0.073 0.000 0.957 259 S CB -1.211 61.989 63.200 0.000 0.000 0.764 259 S HN 0.706 nan 8.310 nan 0.000 0.514 260 H N -1.267 117.828 119.070 0.042 0.000 2.548 260 H HA 0.396 4.953 4.556 0.001 0.000 0.265 260 H C -0.092 175.358 175.328 0.204 0.000 0.969 260 H CA -0.608 55.498 56.048 0.098 0.000 1.155 260 H CB -0.625 29.186 29.762 0.082 0.000 1.394 260 H HN 0.273 nan 8.280 nan 0.000 0.570 261 F N 3.078 122.830 119.950 -0.330 0.000 2.578 261 F HA 0.105 4.632 4.527 0.001 0.000 0.376 261 F C 1.100 176.812 175.800 -0.146 0.000 1.085 261 F CA -0.653 57.196 58.000 -0.251 0.000 1.260 261 F CB 0.303 39.076 39.000 -0.377 0.000 1.095 261 F HN 0.320 nan 8.300 nan 0.000 0.573 262 S N 1.535 117.243 115.700 0.013 0.000 2.589 262 S HA 0.087 4.558 4.470 0.001 0.000 0.265 262 S C 1.197 175.765 174.600 -0.054 0.000 1.342 262 S CA -0.297 57.907 58.200 0.007 0.000 1.005 262 S CB 0.963 64.196 63.200 0.054 0.000 0.909 262 S HN 0.548 nan 8.310 nan 0.000 0.555 263 S N 1.000 116.683 115.700 -0.029 0.000 2.383 263 S HA -0.083 4.388 4.470 0.001 0.000 0.227 263 S C 1.343 175.908 174.600 -0.057 0.000 1.026 263 S CA 1.200 59.366 58.200 -0.055 0.000 0.981 263 S CB -0.620 62.566 63.200 -0.023 0.000 0.818 263 S HN 0.791 nan 8.310 nan 0.000 0.472 264 D N 1.394 121.804 120.400 0.017 0.000 2.117 264 D HA -0.070 4.571 4.640 0.001 0.000 0.197 264 D C 1.891 178.180 176.300 -0.018 0.000 0.987 264 D CA 0.549 54.617 54.000 0.113 0.000 0.829 264 D CB -0.501 40.438 40.800 0.231 0.000 0.961 264 D HN 0.204 nan 8.370 nan 0.000 0.460 265 L N 1.284 122.361 121.223 -0.243 0.000 1.989 265 L HA -0.170 4.170 4.340 0.001 0.000 0.211 265 L C 1.938 178.399 176.870 -0.681 0.000 1.071 265 L CA 1.891 56.232 54.840 -0.831 0.000 0.749 265 L CB -0.542 41.005 42.059 -0.854 0.000 0.890 265 L HN -0.165 nan 8.230 nan 0.000 0.431 266 K N -0.552 119.507 120.400 -0.568 0.000 2.074 266 K HA -0.244 4.076 4.320 0.001 0.000 0.209 266 K C 1.906 178.181 176.600 -0.541 0.000 1.048 266 K CA 1.835 57.628 56.287 -0.823 0.000 0.926 266 K CB -0.315 31.753 32.500 -0.721 0.000 0.713 266 K HN 0.512 nan 8.250 nan 0.000 0.444 267 D N 0.193 120.422 120.400 -0.285 0.000 2.097 267 D HA -0.166 4.475 4.640 0.001 0.000 0.197 267 D C 1.763 177.913 176.300 -0.249 0.000 0.984 267 D CA 0.782 54.700 54.000 -0.137 0.000 0.826 267 D CB -0.025 40.806 40.800 0.051 0.000 0.973 267 D HN 0.038 nan 8.370 nan 0.000 0.460 268 L N 0.217 121.179 121.223 -0.435 0.000 2.042 268 L HA -0.100 4.241 4.340 0.001 0.000 0.210 268 L C 2.087 178.663 176.870 -0.489 0.000 1.076 268 L CA 1.602 55.966 54.840 -0.794 0.000 0.749 268 L CB -0.493 41.040 42.059 -0.876 0.000 0.893 268 L HN 0.206 nan 8.230 nan 0.000 0.432 269 L N -1.151 119.842 121.223 -0.383 0.000 2.217 269 L HA -0.113 4.228 4.340 0.001 0.000 0.211 269 L C 2.712 179.562 176.870 -0.034 0.000 1.107 269 L CA 0.791 55.531 54.840 -0.168 0.000 0.783 269 L CB -0.434 41.615 42.059 -0.016 0.000 0.919 269 L HN 0.244 nan 8.230 nan 0.000 0.442 270 R N 0.149 120.627 120.500 -0.038 0.000 2.115 270 R HA -0.107 4.233 4.340 0.001 0.000 0.230 270 R C 1.787 178.051 176.300 -0.061 0.000 1.111 270 R CA 1.510 57.633 56.100 0.038 0.000 0.976 270 R CB -0.228 30.101 30.300 0.049 0.000 0.870 270 R HN 0.460 nan 8.270 nan 0.000 0.445 271 N N -0.052 118.510 118.700 -0.231 0.000 2.376 271 N HA -0.011 4.729 4.740 0.001 0.000 0.177 271 N C 1.495 176.930 175.510 -0.125 0.000 1.024 271 N CA 0.521 53.380 53.050 -0.317 0.000 0.893 271 N CB 0.203 38.062 38.487 -1.046 0.000 0.980 271 N HN 0.095 nan 8.380 nan 0.000 0.439 272 L N 0.024 121.181 121.223 -0.110 0.000 2.127 272 L HA 0.096 4.436 4.340 0.001 0.000 0.203 272 L C 0.521 177.379 176.870 -0.020 0.000 1.080 272 L CA 0.561 55.421 54.840 0.033 0.000 0.768 272 L CB -0.065 42.013 42.059 0.031 0.000 0.924 272 L HN 0.121 nan 8.230 nan 0.000 0.444 273 L N 1.233 122.343 121.223 -0.189 0.000 2.727 273 L HA 0.140 4.481 4.340 0.001 0.000 0.237 273 L C -0.102 176.780 176.870 0.020 0.000 1.370 273 L CA -0.201 54.350 54.840 -0.483 0.000 1.248 273 L CB -0.327 41.438 42.059 -0.488 0.000 1.556 273 L HN 0.160 nan 8.230 nan 0.000 0.420 274 Q N -0.187 119.778 119.800 0.275 0.000 2.340 274 Q HA 0.205 4.546 4.340 0.001 0.000 0.259 274 Q C 0.594 176.866 176.000 0.453 0.000 0.964 274 Q CA -0.193 55.793 55.803 0.305 0.000 0.900 274 Q CB 1.906 30.773 28.738 0.214 0.000 1.228 274 Q HN 0.219 nan 8.270 nan 0.000 0.449 275 V N 2.886 123.011 119.914 0.352 0.000 2.490 275 V HA -0.151 3.969 4.120 0.001 0.000 0.250 275 V C 0.354 176.496 176.094 0.080 0.000 1.061 275 V CA 1.665 64.067 62.300 0.170 0.000 1.064 275 V CB -0.313 31.558 31.823 0.079 0.000 0.670 275 V HN 0.805 nan 8.190 nan 0.000 0.461 276 D N -0.125 120.337 120.400 0.103 0.000 2.336 276 D HA 0.138 4.779 4.640 0.001 0.000 0.249 276 D C 0.776 177.130 176.300 0.090 0.000 1.213 276 D CA -0.215 53.828 54.000 0.071 0.000 0.870 276 D CB 1.099 41.938 40.800 0.065 0.000 1.076 276 D HN -0.078 nan 8.370 nan 0.000 0.483 277 L N 3.374 124.633 121.223 0.061 0.000 2.189 277 L HA -0.141 4.200 4.340 0.001 0.000 0.214 277 L C 2.283 179.200 176.870 0.079 0.000 1.097 277 L CA 1.841 56.724 54.840 0.072 0.000 0.764 277 L CB -0.918 41.158 42.059 0.030 0.000 0.900 277 L HN 0.666 nan 8.230 nan 0.000 0.436 278 T N -5.752 108.840 114.554 0.064 0.000 3.129 278 T HA 0.002 4.352 4.350 0.001 0.000 0.251 278 T C 1.592 176.338 174.700 0.077 0.000 1.117 278 T CA 0.414 62.549 62.100 0.058 0.000 1.034 278 T CB 0.033 68.925 68.868 0.040 0.000 0.968 278 T HN 0.095 nan 8.240 nan 0.000 0.526 279 K N 0.226 120.689 120.400 0.104 0.000 2.374 279 K HA 0.324 4.644 4.320 0.001 0.000 0.202 279 K C 0.719 177.438 176.600 0.199 0.000 1.040 279 K CA -0.270 56.098 56.287 0.135 0.000 1.085 279 K CB 0.623 33.195 32.500 0.120 0.000 0.873 279 K HN 0.166 nan 8.250 nan 0.000 0.539 280 R N 1.035 121.652 120.500 0.195 0.000 2.316 280 R HA 0.118 4.459 4.340 0.001 0.000 0.314 280 R C -0.752 175.717 176.300 0.281 0.000 1.069 280 R CA -0.428 55.823 56.100 0.251 0.000 0.959 280 R CB 0.176 30.632 30.300 0.260 0.000 0.987 280 R HN -0.147 nan 8.270 nan 0.000 0.446 281 F N 2.675 122.633 119.950 0.013 0.000 2.629 281 F HA 0.040 4.567 4.527 0.001 0.000 0.369 281 F C 1.787 177.439 175.800 -0.246 0.000 1.125 281 F CA 1.892 59.839 58.000 -0.089 0.000 1.330 281 F CB 0.680 39.635 39.000 -0.074 0.000 1.071 281 F HN 0.898 nan 8.300 nan 0.000 0.595 282 G N 2.610 111.152 108.800 -0.430 0.000 2.299 282 G HA2 -0.369 3.591 3.960 0.001 0.000 0.237 282 G HA3 -0.369 3.591 3.960 0.001 0.000 0.237 282 G C 0.763 175.459 174.900 -0.340 0.000 1.027 282 G CA 0.381 44.902 45.100 -0.964 0.000 0.619 282 G HN 0.693 nan 8.290 nan 0.000 0.513 283 N N 0.333 118.983 118.700 -0.084 0.000 2.401 283 N HA 0.527 5.268 4.740 0.001 0.000 0.264 283 N C 0.333 175.843 175.510 0.001 0.000 1.238 283 N CA -0.124 52.953 53.050 0.045 0.000 0.889 283 N CB 0.006 38.573 38.487 0.134 0.000 1.196 283 N HN 0.510 nan 8.380 nan 0.000 0.511 284 L N -0.613 120.568 121.223 -0.069 0.000 2.235 284 L HA 0.405 4.746 4.340 0.001 0.000 0.260 284 L C 1.624 178.446 176.870 -0.081 0.000 1.025 284 L CA -0.976 53.823 54.840 -0.069 0.000 0.836 284 L CB 0.869 42.864 42.059 -0.106 0.000 1.395 284 L HN -0.057 nan 8.230 nan 0.000 0.443 285 K N 0.939 121.299 120.400 -0.068 0.000 2.089 285 K HA -0.196 4.125 4.320 0.001 0.000 0.210 285 K C 1.034 177.585 176.600 -0.083 0.000 1.048 285 K CA 2.411 58.661 56.287 -0.060 0.000 0.926 285 K CB -0.140 32.332 32.500 -0.047 0.000 0.714 285 K HN 0.636 nan 8.250 nan 0.000 0.448 286 N N -0.217 118.410 118.700 -0.123 0.000 2.467 286 N HA 0.052 4.793 4.740 0.001 0.000 0.184 286 N C 0.914 176.319 175.510 -0.175 0.000 1.106 286 N CA 0.354 53.318 53.050 -0.144 0.000 0.892 286 N CB 0.466 38.852 38.487 -0.169 0.000 0.969 286 N HN 0.468 nan 8.380 nan 0.000 0.454 287 G N 0.743 109.432 108.800 -0.184 0.000 2.556 287 G HA2 -0.383 3.578 3.960 0.001 0.000 0.283 287 G HA3 -0.383 3.578 3.960 0.001 0.000 0.283 287 G C 0.807 175.519 174.900 -0.312 0.000 1.177 287 G CA 0.176 45.166 45.100 -0.184 0.000 0.978 287 G HN 0.172 nan 8.290 nan 0.000 0.554 288 V N 1.944 121.695 119.914 -0.273 0.000 2.759 288 V HA -0.079 4.041 4.120 0.001 0.000 0.256 288 V C 2.528 178.393 176.094 -0.383 0.000 1.080 288 V CA 2.691 64.755 62.300 -0.393 0.000 1.101 288 V CB -0.664 31.040 31.823 -0.198 0.000 0.698 288 V HN 0.620 nan 8.190 nan 0.000 0.477 289 N N 0.524 119.043 118.700 -0.302 0.000 2.309 289 N HA -0.136 4.605 4.740 0.001 0.000 0.182 289 N C 1.408 176.768 175.510 -0.250 0.000 1.018 289 N CA 1.496 54.385 53.050 -0.268 0.000 0.876 289 N CB -0.372 37.998 38.487 -0.195 0.000 0.972 289 N HN 0.531 nan 8.380 nan 0.000 0.434 290 D N 0.972 121.158 120.400 -0.356 0.000 2.149 290 D HA -0.070 4.570 4.640 0.001 0.000 0.198 290 D C 2.065 178.245 176.300 -0.200 0.000 0.990 290 D CA 0.614 54.313 54.000 -0.502 0.000 0.839 290 D CB -0.051 40.075 40.800 -1.123 0.000 0.948 290 D HN 0.325 nan 8.370 nan 0.000 0.460 291 I N 0.688 121.161 120.570 -0.163 0.000 2.193 291 I HA -0.193 3.978 4.170 0.001 0.000 0.240 291 I C 2.310 178.490 176.117 0.104 0.000 1.084 291 I CA 0.855 62.212 61.300 0.096 0.000 1.365 291 I CB -0.116 37.813 38.000 -0.118 0.000 1.064 291 I HN -0.130 nan 8.210 nan 0.000 0.410 292 K N 0.790 121.059 120.400 -0.217 0.000 2.113 292 K HA -0.162 4.159 4.320 0.001 0.000 0.208 292 K C 1.309 178.027 176.600 0.196 0.000 1.047 292 K CA 1.362 57.495 56.287 -0.257 0.000 0.928 292 K CB -0.255 31.759 32.500 -0.811 0.000 0.716 292 K HN 0.306 nan 8.250 nan 0.000 0.446 293 N N 0.136 118.919 118.700 0.138 0.000 2.336 293 N HA -0.065 4.675 4.740 0.001 0.000 0.189 293 N C 0.118 175.800 175.510 0.287 0.000 1.113 293 N CA 0.221 53.384 53.050 0.188 0.000 0.858 293 N CB -0.049 38.479 38.487 0.068 0.000 0.970 293 N HN 0.254 nan 8.380 nan 0.000 0.471 294 H N 1.735 121.019 119.070 0.356 0.000 2.771 294 H HA 0.054 4.610 4.556 0.001 0.000 0.364 294 H C 0.870 176.404 175.328 0.344 0.000 1.133 294 H CA 0.650 56.934 56.048 0.394 0.000 1.423 294 H CB 1.212 31.286 29.762 0.521 0.000 1.425 294 H HN -0.039 nan 8.280 nan 0.000 0.606 295 K N 2.709 123.021 120.400 -0.148 0.000 2.074 295 K HA -0.241 4.080 4.320 0.001 0.000 0.209 295 K C 2.008 178.733 176.600 0.207 0.000 1.048 295 K CA 1.835 58.126 56.287 0.007 0.000 0.926 295 K CB -0.175 32.259 32.500 -0.110 0.000 0.713 295 K HN 0.607 nan 8.250 nan 0.000 0.444 296 W N 0.624 122.053 121.300 0.215 0.000 2.350 296 W HA -0.142 4.519 4.660 0.001 0.000 0.289 296 W C 0.943 177.372 176.519 -0.150 0.000 1.215 296 W CA 1.265 58.606 57.345 -0.007 0.000 1.236 296 W CB -0.099 29.293 29.460 -0.114 0.000 1.130 296 W HN -0.057 nan 8.180 nan 0.000 0.541 297 F N -0.039 120.068 119.950 0.262 0.000 2.645 297 F HA 0.278 4.806 4.527 0.001 0.000 0.300 297 F C 2.006 177.834 175.800 0.047 0.000 1.115 297 F CA 0.413 58.470 58.000 0.094 0.000 1.355 297 F CB -0.945 38.293 39.000 0.398 0.000 1.026 297 F HN -0.082 nan 8.300 nan 0.000 0.536 298 A N -0.077 122.827 122.820 0.140 0.000 1.978 298 A HA -0.209 4.111 4.320 0.001 0.000 0.220 298 A C 2.227 179.823 177.584 0.020 0.000 1.170 298 A CA 2.227 54.319 52.037 0.091 0.000 0.636 298 A CB -1.057 17.966 19.000 0.039 0.000 0.810 298 A HN 0.366 nan 8.150 nan 0.000 0.448 299 T N -3.818 110.695 114.554 -0.068 0.000 3.122 299 T HA 0.196 4.547 4.350 0.001 0.000 0.250 299 T C 0.357 174.972 174.700 -0.142 0.000 1.067 299 T CA 0.426 62.462 62.100 -0.106 0.000 0.966 299 T CB -0.342 68.432 68.868 -0.157 0.000 1.002 299 T HN 0.126 nan 8.240 nan 0.000 0.542 300 T N 3.309 117.764 114.554 -0.166 0.000 2.728 300 T HA 0.232 4.583 4.350 0.001 0.000 0.296 300 T C -0.503 173.984 174.700 -0.355 0.000 0.940 300 T CA -0.446 61.435 62.100 -0.365 0.000 1.013 300 T CB 0.976 69.440 68.868 -0.674 0.000 0.912 300 T HN 0.182 nan 8.240 nan 0.000 0.484 301 D N 2.718 122.979 120.400 -0.232 0.000 2.453 301 D HA 0.110 4.751 4.640 0.001 0.000 0.223 301 D C 0.409 176.675 176.300 -0.056 0.000 1.183 301 D CA -0.643 53.309 54.000 -0.079 0.000 0.933 301 D CB 0.226 41.015 40.800 -0.018 0.000 1.038 301 D HN 0.602 nan 8.370 nan 0.000 0.513 302 W N 2.594 123.932 121.300 0.064 0.000 2.342 302 W HA -0.157 4.503 4.660 0.001 0.000 0.297 302 W C 2.041 178.624 176.519 0.108 0.000 1.213 302 W CA 0.077 57.466 57.345 0.072 0.000 1.251 302 W CB -0.253 29.226 29.460 0.033 0.000 1.136 302 W HN 0.417 nan 8.180 nan 0.000 0.526 303 I N 0.279 121.021 120.570 0.286 0.000 2.252 303 I HA -0.247 3.924 4.170 0.001 0.000 0.245 303 I C 2.562 178.799 176.117 0.200 0.000 1.102 303 I CA 1.700 63.129 61.300 0.215 0.000 1.385 303 I CB -1.134 36.947 38.000 0.134 0.000 1.064 303 I HN -0.028 nan 8.210 nan 0.000 0.414 304 A N 0.392 123.298 122.820 0.142 0.000 1.930 304 A HA -0.131 4.190 4.320 0.001 0.000 0.217 304 A C 2.349 180.027 177.584 0.157 0.000 1.175 304 A CA 1.449 53.553 52.037 0.110 0.000 0.627 304 A CB -0.822 18.220 19.000 0.070 0.000 0.815 304 A HN 0.389 nan 8.150 nan 0.000 0.443 305 I N -2.056 118.628 120.570 0.189 0.000 2.202 305 I HA -0.245 3.926 4.170 0.001 0.000 0.242 305 I C 2.463 178.821 176.117 0.402 0.000 1.091 305 I CA 1.712 63.176 61.300 0.273 0.000 1.368 305 I CB -0.448 37.616 38.000 0.105 0.000 1.058 305 I HN 0.565 nan 8.210 nan 0.000 0.410 306 Y N 1.876 122.325 120.300 0.248 0.000 2.165 306 Y HA -0.299 4.252 4.550 0.001 0.000 0.286 306 Y C 2.441 178.285 175.900 -0.093 0.000 1.155 306 Y CA 1.685 59.860 58.100 0.126 0.000 1.164 306 Y CB -0.135 38.344 38.460 0.032 0.000 0.978 306 Y HN 0.188 nan 8.280 nan 0.000 0.513 307 Q N 0.293 120.007 119.800 -0.142 0.000 2.482 307 Q HA 0.015 4.355 4.340 0.001 0.000 0.209 307 Q C 0.000 175.841 176.000 -0.266 0.000 0.961 307 Q CA 0.519 56.161 55.803 -0.268 0.000 0.945 307 Q CB 0.110 28.804 28.738 -0.074 0.000 1.012 307 Q HN 0.444 nan 8.270 nan 0.000 0.515 308 R N -0.332 120.035 120.500 -0.221 0.000 3.531 308 R HA -0.207 4.134 4.340 0.001 0.000 0.280 308 R C 0.183 176.409 176.300 -0.122 0.000 1.130 308 R CA 0.677 56.529 56.100 -0.412 0.000 0.757 308 R CB -1.492 28.366 30.300 -0.737 0.000 1.218 308 R HN 0.188 nan 8.270 nan 0.000 0.454 309 K N 0.032 120.454 120.400 0.035 0.000 2.353 309 K HA 0.145 4.465 4.320 0.001 0.000 0.195 309 K C 0.380 177.045 176.600 0.108 0.000 1.031 309 K CA 0.196 56.511 56.287 0.047 0.000 1.079 309 K CB 0.924 33.434 32.500 0.016 0.000 0.857 309 K HN -0.045 nan 8.250 nan 0.000 0.535 310 V N 2.645 122.698 119.914 0.230 0.000 2.546 310 V HA 0.060 4.180 4.120 0.001 0.000 0.284 310 V C 0.269 176.442 176.094 0.132 0.000 1.050 310 V CA -0.535 61.868 62.300 0.172 0.000 0.981 310 V CB 1.222 33.177 31.823 0.221 0.000 0.990 310 V HN 0.171 nan 8.190 nan 0.000 0.474 311 E N 2.906 123.070 120.200 -0.060 0.000 2.366 311 E HA 0.371 4.721 4.350 0.001 0.000 0.266 311 E C 0.236 176.555 176.600 -0.469 0.000 1.015 311 E CA -0.206 56.092 56.400 -0.169 0.000 0.906 311 E CB 0.894 30.487 29.700 -0.179 0.000 0.979 311 E HN 0.846 nan 8.360 nan 0.000 0.443 312 A N 5.485 127.994 122.820 -0.518 0.000 2.462 312 A HA 0.131 4.452 4.320 0.001 0.000 0.243 312 A C -1.261 175.844 177.584 -0.798 0.000 1.076 312 A CA -1.052 50.402 52.037 -0.972 0.000 0.773 312 A CB 0.038 18.727 19.000 -0.519 0.000 1.010 312 A HN 0.533 nan 8.150 nan 0.000 0.493 313 P HA 0.064 nan 4.420 nan 0.000 0.237 313 P C -0.331 176.654 177.300 -0.525 0.000 1.178 313 P CA 0.899 63.509 63.100 -0.816 0.000 0.766 313 P CB -0.098 30.868 31.700 -1.224 0.000 0.876 314 F N 0.105 119.729 119.950 -0.544 0.000 2.670 314 F HA 0.436 4.964 4.527 0.001 0.000 0.332 314 F C -1.931 173.764 175.800 -0.175 0.000 1.179 314 F CA -1.186 56.641 58.000 -0.289 0.000 1.076 314 F CB 0.882 39.775 39.000 -0.179 0.000 1.322 314 F HN -0.428 nan 8.300 nan 0.000 0.515 315 I N 7.981 128.089 120.570 -0.771 0.000 2.354 315 I HA 0.488 4.659 4.170 0.001 0.000 0.292 315 I C -2.077 173.456 176.117 -0.973 0.000 0.989 315 I CA -2.365 58.513 61.300 -0.703 0.000 1.188 315 I CB 1.300 39.100 38.000 -0.333 0.000 1.342 315 I HN 0.398 nan 8.210 nan 0.000 0.457 316 P HA 0.161 nan 4.420 nan 0.000 0.272 316 P C -0.954 176.256 177.300 -0.150 0.000 1.240 316 P CA -0.658 62.128 63.100 -0.524 0.000 0.791 316 P CB 0.399 31.964 31.700 -0.224 0.000 0.978 317 K N 1.559 121.961 120.400 0.003 0.000 2.402 317 K HA 0.120 4.440 4.320 0.001 0.000 0.285 317 K C -0.213 176.451 176.600 0.106 0.000 1.054 317 K CA 0.164 56.487 56.287 0.060 0.000 1.001 317 K CB -0.640 31.906 32.500 0.077 0.000 0.946 317 K HN 0.497 nan 8.250 nan 0.000 0.473 318 F N 3.588 123.524 119.950 -0.024 0.000 2.466 318 F HA 0.027 4.554 4.527 0.001 0.000 0.363 318 F C 0.762 176.568 175.800 0.011 0.000 1.109 318 F CA 0.135 58.130 58.000 -0.008 0.000 1.161 318 F CB 0.390 39.377 39.000 -0.021 0.000 1.117 318 F HN 0.364 nan 8.300 nan 0.000 0.539 319 K N 5.046 125.168 120.400 -0.463 0.000 2.593 319 K HA 0.394 4.715 4.320 0.001 0.000 0.208 319 K C 0.275 176.524 176.600 -0.585 0.000 1.051 319 K CA 0.108 56.172 56.287 -0.372 0.000 1.111 319 K CB 0.404 32.807 32.500 -0.161 0.000 0.849 319 K HN 0.902 nan 8.250 nan 0.000 0.479 320 G N 3.000 110.984 108.800 -1.361 0.000 2.699 320 G HA2 -0.152 3.808 3.960 0.001 0.000 0.686 320 G HA3 -0.152 3.808 3.960 0.001 0.000 0.686 320 G C -3.134 171.415 174.900 -0.584 0.000 1.301 320 G CA -1.234 43.291 45.100 -0.958 0.000 0.816 320 G HN -0.012 nan 8.290 nan 0.000 0.595 321 P HA 0.479 nan 4.420 nan 0.000 0.280 321 P C 1.021 178.092 177.300 -0.382 0.000 1.244 321 P CA 1.345 64.405 63.100 -0.067 0.000 0.784 321 P CB 1.135 32.903 31.700 0.114 0.000 0.913 322 G N 2.297 110.813 108.800 -0.472 0.000 2.232 322 G HA2 -0.209 3.751 3.960 0.001 0.000 0.226 322 G HA3 -0.209 3.751 3.960 0.001 0.000 0.226 322 G C 0.076 174.869 174.900 -0.178 0.000 0.996 322 G CA 0.092 44.744 45.100 -0.747 0.000 0.626 322 G HN 0.697 nan 8.290 nan 0.000 0.509 323 D N 1.374 121.740 120.400 -0.057 0.000 2.458 323 D HA 0.455 5.095 4.640 0.001 0.000 0.243 323 D C 1.434 177.865 176.300 0.218 0.000 1.146 323 D CA 1.236 55.254 54.000 0.029 0.000 0.877 323 D CB 0.773 41.542 40.800 -0.052 0.000 1.176 323 D HN 0.434 nan 8.370 nan 0.000 0.461 324 T N -0.407 114.271 114.554 0.208 0.000 3.296 324 T HA 0.125 4.476 4.350 0.001 0.000 0.285 324 T C 1.348 176.239 174.700 0.319 0.000 1.014 324 T CA 0.117 62.432 62.100 0.358 0.000 0.920 324 T CB -0.341 68.656 68.868 0.214 0.000 1.143 324 T HN 0.265 nan 8.240 nan 0.000 0.522 325 S N 1.853 117.677 115.700 0.207 0.000 2.428 325 S HA -0.067 4.404 4.470 0.001 0.000 0.230 325 S C 1.657 176.322 174.600 0.109 0.000 1.014 325 S CA 0.321 58.601 58.200 0.132 0.000 0.957 325 S CB -0.564 62.685 63.200 0.081 0.000 0.784 325 S HN 0.496 nan 8.310 nan 0.000 0.499 326 N N 0.743 119.500 118.700 0.095 0.000 2.521 326 N HA 0.201 4.942 4.740 0.001 0.000 0.188 326 N C -0.915 174.411 175.510 -0.307 0.000 1.146 326 N CA 0.422 53.400 53.050 -0.119 0.000 0.893 326 N CB -0.067 38.308 38.487 -0.186 0.000 0.975 326 N HN 0.431 nan 8.380 nan 0.000 0.451 327 F N 0.538 120.557 119.950 0.116 0.000 2.508 327 F HA 0.284 4.811 4.527 0.001 0.000 0.325 327 F C 0.757 176.625 175.800 0.114 0.000 1.090 327 F CA -1.195 56.895 58.000 0.150 0.000 0.945 327 F CB 1.155 40.283 39.000 0.214 0.000 1.156 327 F HN -0.267 nan 8.300 nan 0.000 0.463 328 D N 0.917 121.477 120.400 0.267 0.000 2.369 328 D HA 0.112 4.752 4.640 0.001 0.000 0.241 328 D C -0.688 175.603 176.300 -0.015 0.000 1.271 328 D CA 0.164 54.184 54.000 0.033 0.000 0.942 328 D CB 0.530 41.236 40.800 -0.157 0.000 1.129 328 D HN 0.335 nan 8.370 nan 0.000 0.476 329 D N 0.030 120.321 120.400 -0.183 0.000 2.198 329 D HA 0.266 4.906 4.640 0.001 0.000 0.245 329 D C -0.518 175.572 176.300 -0.351 0.000 1.079 329 D CA -0.078 53.852 54.000 -0.116 0.000 0.854 329 D CB 0.680 41.452 40.800 -0.047 0.000 1.148 329 D HN 0.218 nan 8.370 nan 0.000 0.456 330 Y N -0.133 120.193 120.300 0.043 0.000 2.524 330 Y HA 0.203 4.754 4.550 0.001 0.000 0.344 330 Y C 0.749 176.662 175.900 0.022 0.000 1.012 330 Y CA -1.157 56.960 58.100 0.029 0.000 1.068 330 Y CB 1.192 39.665 38.460 0.023 0.000 1.249 330 Y HN 0.228 nan 8.280 nan 0.000 0.468 331 E N 2.249 122.547 120.200 0.162 0.000 2.406 331 E HA -0.017 4.333 4.350 0.001 0.000 0.258 331 E C -0.729 175.926 176.600 0.093 0.000 1.043 331 E CA -0.211 56.247 56.400 0.097 0.000 0.929 331 E CB 0.438 30.181 29.700 0.072 0.000 0.969 331 E HN 0.398 nan 8.360 nan 0.000 0.462 332 E N 3.906 124.149 120.200 0.072 0.000 2.220 332 E HA 0.043 4.394 4.350 0.001 0.000 0.272 332 E C -0.662 175.963 176.600 0.043 0.000 1.099 332 E CA 0.229 56.663 56.400 0.057 0.000 0.907 332 E CB 1.017 30.747 29.700 0.049 0.000 1.022 332 E HN 0.439 nan 8.360 nan 0.000 0.428 333 E N 1.954 122.175 120.200 0.036 0.000 2.202 333 E HA 0.175 4.525 4.350 0.001 0.000 0.272 333 E C -0.486 176.130 176.600 0.027 0.000 0.951 333 E CA -0.609 55.809 56.400 0.028 0.000 0.813 333 E CB 1.035 30.749 29.700 0.023 0.000 1.151 333 E HN 0.176 nan 8.360 nan 0.000 0.398 334 E N 1.860 122.077 120.200 0.028 0.000 2.343 334 E HA 0.205 4.555 4.350 0.001 0.000 0.269 334 E C -0.108 176.513 176.600 0.035 0.000 1.047 334 E CA -0.381 56.038 56.400 0.032 0.000 0.874 334 E CB 0.891 30.609 29.700 0.030 0.000 1.033 334 E HN 0.354 nan 8.360 nan 0.000 0.409 335 I N 3.480 124.079 120.570 0.048 0.000 2.307 335 I HA 0.112 4.282 4.170 0.001 0.000 0.287 335 I C 0.779 176.938 176.117 0.071 0.000 1.054 335 I CA -0.368 60.971 61.300 0.064 0.000 1.218 335 I CB 0.148 38.208 38.000 0.100 0.000 1.398 335 I HN 0.302 nan 8.210 nan 0.000 0.475 336 R N 5.932 126.466 120.500 0.055 0.000 2.410 336 R HA 0.743 5.083 4.340 0.001 0.000 0.288 336 R C -1.087 175.252 176.300 0.066 0.000 1.051 336 R CA -0.448 55.684 56.100 0.052 0.000 1.021 336 R CB 1.377 31.698 30.300 0.037 0.000 1.032 336 R HN 0.222 nan 8.270 nan 0.000 0.481 340 N N 3.282 121.996 118.700 0.024 0.000 2.399 340 N HA 0.219 4.960 4.740 0.001 0.000 0.295 340 N C -0.566 174.962 175.510 0.029 0.000 1.048 340 N CA -0.293 52.772 53.050 0.024 0.000 0.886 340 N CB 1.974 40.474 38.487 0.021 0.000 1.185 340 N HN 0.187 nan 8.380 nan 0.000 0.487 341 E N 1.624 121.844 120.200 0.033 0.000 2.417 341 E HA -0.027 4.324 4.350 0.001 0.000 0.261 341 E C -0.831 175.793 176.600 0.040 0.000 1.000 341 E CA 0.078 56.502 56.400 0.040 0.000 0.919 341 E CB 0.429 30.156 29.700 0.045 0.000 0.955 341 E HN 0.138 nan 8.360 nan 0.000 0.455 342 K N 2.666 123.091 120.400 0.042 0.000 2.138 342 K HA 0.253 4.573 4.320 0.001 0.000 0.263 342 K C -0.535 176.116 176.600 0.085 0.000 0.965 342 K CA -0.393 55.923 56.287 0.048 0.000 0.868 342 K CB 1.181 33.702 32.500 0.034 0.000 1.083 342 K HN 0.669 nan 8.250 nan 0.000 0.443 343 C N 2.319 121.677 119.300 0.095 0.000 4.167 343 C HA -0.127 4.333 4.460 0.001 0.000 0.302 343 C C 1.766 176.860 174.990 0.173 0.000 1.384 343 C CA 0.538 59.643 59.018 0.144 0.000 2.041 343 C CB -2.360 25.562 27.740 0.304 0.000 1.303 343 C HN 1.074 nan 8.230 nan 0.000 0.718 344 G N 1.462 110.321 108.800 0.098 0.000 2.404 344 G HA2 -0.200 3.761 3.960 0.001 0.000 0.215 344 G HA3 -0.200 3.761 3.960 0.001 0.000 0.215 344 G C 1.458 176.398 174.900 0.068 0.000 1.174 344 G CA 0.924 46.081 45.100 0.094 0.000 0.780 344 G HN 0.835 nan 8.290 nan 0.000 0.537 345 K N 0.379 120.788 120.400 0.015 0.000 2.217 345 K HA 0.068 4.388 4.320 0.001 0.000 0.202 345 K C 1.992 178.539 176.600 -0.088 0.000 1.051 345 K CA 1.378 57.651 56.287 -0.023 0.000 0.952 345 K CB -0.117 32.363 32.500 -0.033 0.000 0.736 345 K HN 0.192 nan 8.250 nan 0.000 0.453 346 E N 0.639 120.732 120.200 -0.179 0.000 2.106 346 E HA -0.065 4.286 4.350 0.001 0.000 0.192 346 E C 0.285 176.521 176.600 -0.606 0.000 0.984 346 E CA 1.070 57.188 56.400 -0.470 0.000 0.806 346 E CB -0.042 29.212 29.700 -0.744 0.000 0.750 346 E HN 0.364 nan 8.360 nan 0.000 0.458 347 F N -0.326 119.622 119.950 -0.004 0.000 2.908 347 F HA 0.312 4.839 4.527 0.001 0.000 0.328 347 F C 1.232 177.078 175.800 0.076 0.000 1.211 347 F CA -0.290 57.726 58.000 0.027 0.000 1.291 347 F CB 0.531 39.500 39.000 -0.052 0.000 0.962 347 F HN -0.169 nan 8.300 nan 0.000 0.505 348 S N 0.060 115.844 115.700 0.140 0.000 2.402 348 S HA -0.194 4.276 4.470 0.001 0.000 0.229 348 S C 2.087 176.759 174.600 0.121 0.000 1.021 348 S CA 1.449 59.717 58.200 0.115 0.000 0.974 348 S CB -0.187 63.042 63.200 0.049 0.000 0.800 348 S HN 0.711 nan 8.310 nan 0.000 0.484 349 E N 0.028 120.296 120.200 0.114 0.000 2.435 349 E HA 0.036 4.386 4.350 0.001 0.000 0.195 349 E C 0.632 177.299 176.600 0.112 0.000 1.029 349 E CA -0.066 56.377 56.400 0.072 0.000 0.865 349 E CB -0.108 29.599 29.700 0.013 0.000 0.833 349 E HN 0.399 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.998 119.950 0.080 0.000 2.286 350 F HA 0.000 4.527 4.527 0.001 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.075 39.000 0.125 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574