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 2xbm_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQGETLGEK WKKKLNQLSR KEFDLYKKSG ITEVDRTEAK EGLKRGETTH DATA SEQUENCE HAVSRGSAKL QWFVERNMVI PEGRVIDLGC GRGGWSYYCA GLKKVTEVRG DATA SEQUENCE YTKGGPGHEE PVPMSTYGWN IVKLMSGKDV FYLPPEKCDT LLCDIGESSP DATA SEQUENCE SPTVEESRTI RVLKMVEPWL KNNQFCIKVL NPYMPTVIEH LERLQRKHGG DATA SEQUENCE MLVRNPLSRN STHEMYWISN GTGNIVSSVN MVSRLLLNRF TMTHRRPTIE DATA SEQUENCE KDVDLGAGTR H 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 3 G C 0.000 174.902 174.900 0.004 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 S N 0.853 116.556 115.700 0.005 0.000 2.558 4 S HA 0.120 4.555 4.470 -0.059 0.000 0.291 4 S C 1.074 175.679 174.600 0.008 0.000 1.306 4 S CA 0.588 58.792 58.200 0.008 0.000 1.056 4 S CB 1.887 65.093 63.200 0.010 0.000 0.836 4 S HN 0.708 nan 8.310 nan 0.000 0.504 5 Q N 2.581 122.387 119.800 0.010 0.000 2.324 5 Q HA 0.372 4.677 4.340 -0.059 0.000 0.207 5 Q C 0.656 176.664 176.000 0.012 0.000 0.928 5 Q CA 1.204 57.013 55.803 0.010 0.000 0.890 5 Q CB 0.235 28.979 28.738 0.010 0.000 1.001 5 Q HN 1.017 nan 8.270 nan 0.000 0.517 6 G N -0.149 108.661 108.800 0.016 0.000 2.746 6 G HA2 0.522 4.447 3.960 -0.059 0.000 0.297 6 G HA3 0.522 4.447 3.960 -0.059 0.000 0.297 6 G C -1.486 173.431 174.900 0.028 0.000 1.426 6 G CA -0.716 44.397 45.100 0.020 0.000 0.989 6 G HN 0.072 nan 8.290 nan 0.000 0.520 7 E N 0.223 120.442 120.200 0.031 0.000 2.319 7 E HA 0.465 4.779 4.350 -0.059 0.000 0.268 7 E C 0.628 177.259 176.600 0.052 0.000 1.050 7 E CA -0.468 55.958 56.400 0.044 0.000 0.878 7 E CB 1.515 31.240 29.700 0.041 0.000 1.066 7 E HN 0.498 nan 8.360 nan 0.000 0.406 8 T N 0.592 115.189 114.554 0.072 0.000 2.868 8 T HA 0.095 4.409 4.350 -0.059 0.000 0.292 8 T C 1.324 176.062 174.700 0.064 0.000 1.028 8 T CA -0.406 61.740 62.100 0.078 0.000 1.059 8 T CB 0.410 69.347 68.868 0.115 0.000 0.991 8 T HN 0.466 nan 8.240 nan 0.000 0.531 9 L N 2.629 123.886 121.223 0.058 0.000 2.079 9 L HA 0.038 4.342 4.340 -0.059 0.000 0.210 9 L C 2.926 179.815 176.870 0.032 0.000 1.081 9 L CA 1.724 56.599 54.840 0.059 0.000 0.752 9 L CB -1.004 41.096 42.059 0.068 0.000 0.896 9 L HN 0.979 nan 8.230 nan 0.000 0.433 10 G N -0.761 107.976 108.800 -0.106 0.000 2.422 10 G HA2 -0.230 3.695 3.960 -0.059 0.000 0.218 10 G HA3 -0.230 3.695 3.960 -0.059 0.000 0.218 10 G C 1.432 176.020 174.900 -0.520 0.000 1.146 10 G CA 0.447 45.193 45.100 -0.590 0.000 0.769 10 G HN 0.396 nan 8.290 nan 0.000 0.547 11 E N -0.095 120.030 120.200 -0.126 0.000 2.106 11 E HA -0.084 4.231 4.350 -0.059 0.000 0.192 11 E C 2.332 178.961 176.600 0.048 0.000 0.984 11 E CA 0.855 57.297 56.400 0.070 0.000 0.806 11 E CB -0.044 29.739 29.700 0.139 0.000 0.750 11 E HN 0.450 nan 8.360 nan 0.000 0.458 12 K N 0.276 120.709 120.400 0.054 0.000 2.057 12 K HA -0.203 4.082 4.320 -0.059 0.000 0.207 12 K C 1.932 178.581 176.600 0.082 0.000 1.049 12 K CA 1.421 57.739 56.287 0.051 0.000 0.931 12 K CB -0.214 32.324 32.500 0.062 0.000 0.714 12 K HN 0.176 nan 8.250 nan 0.000 0.440 13 W N 2.040 123.331 121.300 -0.015 0.000 2.338 13 W HA -0.183 4.445 4.660 -0.054 0.000 0.304 13 W C 1.779 178.364 176.519 0.110 0.000 1.212 13 W CA 1.342 58.754 57.345 0.111 0.000 1.264 13 W CB -0.013 29.522 29.460 0.125 0.000 1.142 13 W HN -0.098 nan 8.180 nan 0.000 0.512 14 K N 0.825 121.129 120.400 -0.160 0.000 2.097 14 K HA -0.162 4.122 4.320 -0.059 0.000 0.206 14 K C 1.927 178.360 176.600 -0.279 0.000 1.049 14 K CA 1.644 57.698 56.287 -0.388 0.000 0.933 14 K CB -0.405 32.080 32.500 -0.024 0.000 0.717 14 K HN 0.286 nan 8.250 nan 0.000 0.442 15 K N 0.503 120.805 120.400 -0.163 0.000 2.097 15 K HA -0.101 4.184 4.320 -0.059 0.000 0.205 15 K C 2.110 178.579 176.600 -0.219 0.000 1.050 15 K CA 1.070 57.268 56.287 -0.148 0.000 0.938 15 K CB 0.056 32.499 32.500 -0.095 0.000 0.718 15 K HN 0.102 nan 8.250 nan 0.000 0.442 16 K N 0.931 121.148 120.400 -0.306 0.000 2.031 16 K HA -0.038 4.246 4.320 -0.059 0.000 0.205 16 K C 2.164 178.512 176.600 -0.420 0.000 1.049 16 K CA 0.618 56.612 56.287 -0.487 0.000 0.939 16 K CB -0.149 31.827 32.500 -0.874 0.000 0.717 16 K HN 0.114 nan 8.250 nan 0.000 0.438 17 L N 1.812 122.834 121.223 -0.335 0.000 2.013 17 L HA -0.242 4.062 4.340 -0.059 0.000 0.212 17 L C 1.667 178.456 176.870 -0.135 0.000 1.073 17 L CA 1.626 56.355 54.840 -0.184 0.000 0.753 17 L CB -0.427 41.331 42.059 -0.501 0.000 0.890 17 L HN 0.291 nan 8.230 nan 0.000 0.432 18 N N 0.018 118.601 118.700 -0.195 0.000 2.381 18 N HA -0.154 4.551 4.740 -0.059 0.000 0.182 18 N C 0.845 176.273 175.510 -0.136 0.000 1.025 18 N CA 0.821 53.776 53.050 -0.158 0.000 0.888 18 N CB -0.078 38.326 38.487 -0.139 0.000 0.965 18 N HN 0.519 nan 8.380 nan 0.000 0.438 19 Q N 0.356 120.069 119.800 -0.145 0.000 2.375 19 Q HA 0.317 4.621 4.340 -0.059 0.000 0.316 19 Q C -0.608 175.331 176.000 -0.102 0.000 0.927 19 Q CA -0.060 55.669 55.803 -0.124 0.000 1.029 19 Q CB 0.402 29.057 28.738 -0.138 0.000 1.202 19 Q HN 0.196 nan 8.270 nan 0.000 0.431 20 L N 0.483 121.668 121.223 -0.062 0.000 2.342 20 L HA 0.466 4.770 4.340 -0.059 0.000 0.271 20 L C 0.399 177.280 176.870 0.017 0.000 1.008 20 L CA -0.924 53.919 54.840 0.005 0.000 0.818 20 L CB 1.899 44.026 42.059 0.114 0.000 1.296 20 L HN 0.188 nan 8.230 nan 0.000 0.427 21 S N 0.764 116.486 115.700 0.037 0.000 2.585 21 S HA 0.154 4.589 4.470 -0.059 0.000 0.273 21 S C 0.899 175.555 174.600 0.094 0.000 1.339 21 S CA -0.572 57.652 58.200 0.039 0.000 1.028 21 S CB 1.385 64.604 63.200 0.030 0.000 0.906 21 S HN 0.746 nan 8.310 nan 0.000 0.528 22 R N 1.432 121.976 120.500 0.074 0.000 2.139 22 R HA -0.134 4.170 4.340 -0.059 0.000 0.243 22 R C 1.573 177.968 176.300 0.158 0.000 1.145 22 R CA 1.530 57.705 56.100 0.125 0.000 0.976 22 R CB -0.203 30.139 30.300 0.070 0.000 0.866 22 R HN 0.588 nan 8.270 nan 0.000 0.449 23 K N 0.717 121.176 120.400 0.098 0.000 2.057 23 K HA -0.135 4.150 4.320 -0.059 0.000 0.206 23 K C 1.990 178.643 176.600 0.088 0.000 1.050 23 K CA 1.798 58.128 56.287 0.072 0.000 0.935 23 K CB -0.211 32.312 32.500 0.039 0.000 0.715 23 K HN 0.452 nan 8.250 nan 0.000 0.439 24 E N -0.072 120.197 120.200 0.116 0.000 2.047 24 E HA -0.141 4.173 4.350 -0.059 0.000 0.191 24 E C 1.877 178.611 176.600 0.222 0.000 0.987 24 E CA 0.766 57.253 56.400 0.146 0.000 0.799 24 E CB -0.226 29.553 29.700 0.132 0.000 0.752 24 E HN 0.168 nan 8.360 nan 0.000 0.449 25 F N 2.261 122.279 119.950 0.113 0.000 2.126 25 F HA -0.232 4.260 4.527 -0.058 0.000 0.299 25 F C 1.704 177.598 175.800 0.157 0.000 1.096 25 F CA 1.559 59.654 58.000 0.157 0.000 1.255 25 F CB 0.025 39.084 39.000 0.099 0.000 0.997 25 F HN -0.071 nan 8.300 nan 0.000 0.479 26 D N 0.233 120.696 120.400 0.105 0.000 2.183 26 D HA -0.105 4.500 4.640 -0.059 0.000 0.203 26 D C 2.464 178.741 176.300 -0.039 0.000 0.969 26 D CA 1.030 55.025 54.000 -0.009 0.000 0.842 26 D CB -0.243 40.598 40.800 0.067 0.000 0.957 26 D HN 0.348 nan 8.370 nan 0.000 0.484 27 L N -0.389 120.838 121.223 0.006 0.000 2.072 27 L HA -0.151 4.154 4.340 -0.059 0.000 0.205 27 L C 2.452 179.426 176.870 0.174 0.000 1.079 27 L CA 0.851 55.698 54.840 0.012 0.000 0.752 27 L CB -0.387 41.647 42.059 -0.041 0.000 0.906 27 L HN 0.061 nan 8.230 nan 0.000 0.436 28 Y N 1.701 121.997 120.300 -0.007 0.000 2.200 28 Y HA -0.282 4.234 4.550 -0.057 0.000 0.290 28 Y C 2.608 178.418 175.900 -0.149 0.000 1.137 28 Y CA 1.818 59.888 58.100 -0.049 0.000 1.163 28 Y CB -0.038 38.399 38.460 -0.038 0.000 0.988 28 Y HN 0.116 nan 8.280 nan 0.000 0.518 29 K N 0.108 120.274 120.400 -0.391 0.000 2.280 29 K HA -0.131 4.153 4.320 -0.059 0.000 0.202 29 K C 1.316 177.700 176.600 -0.360 0.000 1.047 29 K CA 1.876 57.867 56.287 -0.493 0.000 0.942 29 K CB -0.168 31.989 32.500 -0.571 0.000 0.739 29 K HN 0.266 nan 8.250 nan 0.000 0.457 30 K N 0.825 121.076 120.400 -0.249 0.000 2.402 30 K HA 0.123 4.408 4.320 -0.059 0.000 0.204 30 K C -0.258 176.218 176.600 -0.208 0.000 1.056 30 K CA -0.193 55.985 56.287 -0.181 0.000 1.069 30 K CB 1.197 33.644 32.500 -0.088 0.000 0.888 30 K HN 0.014 nan 8.250 nan 0.000 0.546 31 S N 0.668 116.210 115.700 -0.263 0.000 2.466 31 S HA 0.204 4.639 4.470 -0.059 0.000 0.286 31 S C 1.106 175.522 174.600 -0.307 0.000 1.221 31 S CA 0.965 58.953 58.200 -0.352 0.000 1.091 31 S CB -0.069 62.986 63.200 -0.242 0.000 0.956 31 S HN 0.643 nan 8.310 nan 0.000 0.501 32 G N 3.988 112.618 108.800 -0.283 0.000 2.162 32 G HA2 -0.254 3.670 3.960 -0.059 0.000 0.260 32 G HA3 -0.254 3.670 3.960 -0.059 0.000 0.260 32 G C 0.198 174.989 174.900 -0.181 0.000 0.976 32 G CA 0.424 45.401 45.100 -0.205 0.000 0.655 32 G HN 1.155 nan 8.290 nan 0.000 0.533 33 I N -0.611 119.844 120.570 -0.192 0.000 2.834 33 I HA 0.783 4.918 4.170 -0.059 0.000 0.305 33 I C 0.763 176.794 176.117 -0.145 0.000 1.008 33 I CA -0.296 60.897 61.300 -0.178 0.000 1.273 33 I CB 1.275 39.161 38.000 -0.190 0.000 1.432 33 I HN 0.216 nan 8.210 nan 0.000 0.557 34 T N 0.805 115.270 114.554 -0.148 0.000 2.909 34 T HA 0.495 4.810 4.350 -0.059 0.000 0.286 34 T C -0.451 174.180 174.700 -0.114 0.000 1.002 34 T CA -0.613 61.416 62.100 -0.119 0.000 1.074 34 T CB 1.551 70.350 68.868 -0.116 0.000 0.984 34 T HN 0.863 nan 8.240 nan 0.000 0.495 35 E N 1.472 121.623 120.200 -0.080 0.000 2.308 35 E HA 0.493 4.808 4.350 -0.059 0.000 0.275 35 E C -1.545 175.030 176.600 -0.041 0.000 0.890 35 E CA -0.889 55.472 56.400 -0.064 0.000 0.754 35 E CB 2.582 32.248 29.700 -0.057 0.000 1.207 35 E HN 0.538 nan 8.360 nan 0.000 0.426 36 V N 3.109 123.003 119.914 -0.032 0.000 2.546 36 V HA 0.087 4.172 4.120 -0.059 0.000 0.284 36 V C -0.180 175.910 176.094 -0.006 0.000 1.050 36 V CA -0.274 62.018 62.300 -0.013 0.000 0.981 36 V CB 1.512 33.332 31.823 -0.005 0.000 0.990 36 V HN 0.677 nan 8.190 nan 0.000 0.474 37 D N 4.248 124.648 120.400 -0.000 0.000 2.343 37 D HA 0.196 4.801 4.640 -0.059 0.000 0.255 37 D C 0.863 177.167 176.300 0.007 0.000 1.187 37 D CA -0.006 53.995 54.000 0.001 0.000 0.875 37 D CB 0.717 41.519 40.800 0.003 0.000 1.136 37 D HN 0.312 nan 8.370 nan 0.000 0.469 38 R N 1.920 122.420 120.500 0.000 0.000 2.373 38 R HA 0.035 4.340 4.340 -0.059 0.000 0.221 38 R C 1.747 178.035 176.300 -0.020 0.000 0.893 38 R CA 0.464 56.562 56.100 -0.003 0.000 1.049 38 R CB -0.478 29.820 30.300 -0.003 0.000 1.119 38 R HN 0.581 nan 8.270 nan 0.000 0.535 39 T N -0.103 114.441 114.554 -0.017 0.000 2.685 39 T HA -0.171 4.143 4.350 -0.059 0.000 0.268 39 T C 1.650 176.326 174.700 -0.040 0.000 1.034 39 T CA 1.126 63.211 62.100 -0.025 0.000 1.149 39 T CB -0.028 68.831 68.868 -0.015 0.000 0.860 39 T HN 0.101 nan 8.240 nan 0.000 0.449 40 E N 1.559 121.742 120.200 -0.027 0.000 2.038 40 E HA -0.085 4.229 4.350 -0.059 0.000 0.195 40 E C 2.690 179.209 176.600 -0.135 0.000 1.000 40 E CA 1.510 57.893 56.400 -0.028 0.000 0.803 40 E CB -0.517 29.202 29.700 0.031 0.000 0.750 40 E HN 0.675 nan 8.360 nan 0.000 0.448 41 A N 1.281 124.013 122.820 -0.146 0.000 1.897 41 A HA -0.144 4.141 4.320 -0.059 0.000 0.215 41 A C 2.065 179.447 177.584 -0.337 0.000 1.181 41 A CA 1.256 53.086 52.037 -0.346 0.000 0.620 41 A CB -0.278 18.684 19.000 -0.064 0.000 0.821 41 A HN 0.081 nan 8.150 nan 0.000 0.443 42 K N -0.240 120.063 120.400 -0.161 0.000 2.074 42 K HA -0.194 4.090 4.320 -0.059 0.000 0.209 42 K C 1.947 178.473 176.600 -0.123 0.000 1.048 42 K CA 1.816 58.036 56.287 -0.111 0.000 0.926 42 K CB -0.169 32.294 32.500 -0.061 0.000 0.713 42 K HN 0.620 nan 8.250 nan 0.000 0.444 43 E N -0.641 119.480 120.200 -0.132 0.000 2.107 43 E HA -0.106 4.208 4.350 -0.059 0.000 0.191 43 E C 2.080 178.610 176.600 -0.117 0.000 0.982 43 E CA 0.860 57.201 56.400 -0.099 0.000 0.809 43 E CB -0.028 29.631 29.700 -0.069 0.000 0.756 43 E HN 0.434 nan 8.360 nan 0.000 0.459 44 G N 0.970 109.629 108.800 -0.235 0.000 2.422 44 G HA2 -0.190 3.734 3.960 -0.059 0.000 0.218 44 G HA3 -0.190 3.734 3.960 -0.059 0.000 0.218 44 G C 1.549 176.391 174.900 -0.097 0.000 1.140 44 G CA 0.282 45.270 45.100 -0.188 0.000 0.775 44 G HN 0.071 nan 8.290 nan 0.000 0.545 45 L N -0.222 120.914 121.223 -0.146 0.000 2.072 45 L HA 0.056 4.360 4.340 -0.059 0.000 0.205 45 L C 2.891 179.740 176.870 -0.036 0.000 1.079 45 L CA 0.920 55.725 54.840 -0.059 0.000 0.752 45 L CB -0.238 41.786 42.059 -0.059 0.000 0.906 45 L HN 0.103 nan 8.230 nan 0.000 0.436 46 K N -0.002 120.371 120.400 -0.045 0.000 2.097 46 K HA -0.188 4.097 4.320 -0.059 0.000 0.206 46 K C 2.244 178.832 176.600 -0.019 0.000 1.049 46 K CA 1.122 57.392 56.287 -0.028 0.000 0.933 46 K CB -0.145 32.338 32.500 -0.029 0.000 0.717 46 K HN 0.151 nan 8.250 nan 0.000 0.442 47 R N -0.194 120.294 120.500 -0.020 0.000 2.189 47 R HA -0.117 4.188 4.340 -0.059 0.000 0.223 47 R C 0.878 177.178 176.300 0.000 0.000 1.092 47 R CA 1.262 57.359 56.100 -0.006 0.000 0.989 47 R CB 0.098 30.399 30.300 0.001 0.000 0.876 47 R HN 0.446 nan 8.270 nan 0.000 0.457 48 G N 0.102 108.902 108.800 -0.000 0.000 2.163 48 G HA2 -0.219 3.705 3.960 -0.059 0.000 0.213 48 G HA3 -0.219 3.705 3.960 -0.059 0.000 0.213 48 G C -0.553 174.349 174.900 0.004 0.000 0.991 48 G CA -0.069 45.029 45.100 -0.003 0.000 0.653 48 G HN 0.432 nan 8.290 nan 0.000 0.518 49 E N 0.522 120.744 120.200 0.037 0.000 2.383 49 E HA 0.456 4.771 4.350 -0.059 0.000 0.264 49 E C 1.285 177.911 176.600 0.042 0.000 1.050 49 E CA 0.559 56.996 56.400 0.063 0.000 0.896 49 E CB 0.606 30.404 29.700 0.162 0.000 0.982 49 E HN 0.380 nan 8.360 nan 0.000 0.424 50 T N -2.340 112.199 114.554 -0.025 0.000 3.091 50 T HA 0.084 4.399 4.350 -0.059 0.000 0.277 50 T C 0.324 174.935 174.700 -0.147 0.000 0.996 50 T CA -0.449 61.590 62.100 -0.101 0.000 0.897 50 T CB 0.080 68.845 68.868 -0.172 0.000 1.109 50 T HN 0.483 nan 8.240 nan 0.000 0.534 51 T N -0.862 113.617 114.554 -0.124 0.000 2.924 51 T HA 0.539 4.854 4.350 -0.059 0.000 0.291 51 T C 0.273 174.821 174.700 -0.254 0.000 1.045 51 T CA -0.481 61.477 62.100 -0.237 0.000 1.015 51 T CB 1.712 70.389 68.868 -0.318 0.000 1.103 51 T HN 0.210 nan 8.240 nan 0.000 0.496 52 H N -1.103 117.866 119.070 -0.168 0.000 4.923 52 H HA -0.178 4.342 4.556 -0.060 0.000 0.073 52 H C 0.189 175.411 175.328 -0.175 0.000 0.574 52 H CA 2.178 58.094 56.048 -0.219 0.000 1.046 52 H CB -1.771 27.775 29.762 -0.361 0.000 0.465 52 H HN 0.802 nan 8.280 nan 0.000 0.757 53 H N 1.349 120.486 119.070 0.111 0.000 2.683 53 H HA 0.545 5.065 4.556 -0.060 0.000 0.339 53 H C 0.814 176.170 175.328 0.047 0.000 1.081 53 H CA 0.549 56.638 56.048 0.068 0.000 1.432 53 H CB 0.607 30.392 29.762 0.039 0.000 1.462 53 H HN 0.500 nan 8.280 nan 0.000 0.557 54 A N 3.079 126.022 122.820 0.204 0.000 2.401 54 A HA 0.173 4.458 4.320 -0.059 0.000 0.259 54 A C 1.396 179.061 177.584 0.134 0.000 1.103 54 A CA -0.551 51.585 52.037 0.165 0.000 0.789 54 A CB 0.436 19.535 19.000 0.166 0.000 1.035 54 A HN 0.620 nan 8.150 nan 0.000 0.491 55 V N 2.071 122.064 119.914 0.132 0.000 2.515 55 V HA -0.063 4.022 4.120 -0.059 0.000 0.250 55 V C 1.295 177.447 176.094 0.096 0.000 1.058 55 V CA 2.307 64.672 62.300 0.109 0.000 1.064 55 V CB -0.585 31.332 31.823 0.157 0.000 0.675 55 V HN 1.124 nan 8.190 nan 0.000 0.461 56 S N -1.787 113.981 115.700 0.112 0.000 2.752 56 S HA 0.425 4.859 4.470 -0.059 0.000 0.284 56 S C 0.339 174.991 174.600 0.087 0.000 1.189 56 S CA -0.866 57.383 58.200 0.082 0.000 0.835 56 S CB 1.302 64.544 63.200 0.069 0.000 1.192 56 S HN 0.166 nan 8.310 nan 0.000 0.506 57 R N 0.136 120.675 120.500 0.064 0.000 2.280 57 R HA 0.103 4.408 4.340 -0.059 0.000 0.207 57 R C 2.055 178.408 176.300 0.088 0.000 1.043 57 R CA 0.947 57.081 56.100 0.057 0.000 1.006 57 R CB -0.818 29.502 30.300 0.032 0.000 0.885 57 R HN 0.783 nan 8.270 nan 0.000 0.467 58 G N 0.673 109.552 108.800 0.131 0.000 2.432 58 G HA2 -0.248 3.677 3.960 -0.059 0.000 0.219 58 G HA3 -0.248 3.677 3.960 -0.059 0.000 0.219 58 G C 1.408 176.519 174.900 0.351 0.000 1.135 58 G CA 0.538 45.797 45.100 0.264 0.000 0.767 58 G HN 0.202 nan 8.290 nan 0.000 0.550 59 S N 0.916 116.748 115.700 0.221 0.000 2.370 59 S HA -0.059 4.376 4.470 -0.059 0.000 0.226 59 S C 2.737 177.236 174.600 -0.170 0.000 1.033 59 S CA 1.281 59.533 58.200 0.086 0.000 1.011 59 S CB -0.323 62.988 63.200 0.186 0.000 0.852 59 S HN 0.577 nan 8.310 nan 0.000 0.457 60 A N 0.893 123.678 122.820 -0.057 0.000 2.014 60 A HA 0.018 4.303 4.320 -0.059 0.000 0.218 60 A C 1.985 179.487 177.584 -0.137 0.000 1.163 60 A CA 1.231 53.210 52.037 -0.097 0.000 0.652 60 A CB -0.308 18.677 19.000 -0.025 0.000 0.808 60 A HN 0.425 nan 8.150 nan 0.000 0.449 61 K N -0.829 119.518 120.400 -0.088 0.000 2.062 61 K HA -0.068 4.217 4.320 -0.059 0.000 0.205 61 K C 1.848 178.266 176.600 -0.303 0.000 1.051 61 K CA 1.198 57.402 56.287 -0.139 0.000 0.941 61 K CB -0.199 32.333 32.500 0.053 0.000 0.719 61 K HN 0.354 nan 8.250 nan 0.000 0.440 62 L N 1.760 122.770 121.223 -0.355 0.000 2.056 62 L HA -0.152 4.152 4.340 -0.059 0.000 0.207 62 L C 2.368 178.938 176.870 -0.500 0.000 1.078 62 L CA 1.700 56.178 54.840 -0.603 0.000 0.749 62 L CB -0.743 40.710 42.059 -1.011 0.000 0.901 62 L HN 0.264 nan 8.230 nan 0.000 0.433 63 Q N -1.550 117.839 119.800 -0.685 0.000 2.133 63 Q HA -0.324 3.981 4.340 -0.059 0.000 0.208 63 Q C 2.161 178.050 176.000 -0.184 0.000 0.991 63 Q CA 2.529 58.064 55.803 -0.446 0.000 0.867 63 Q CB -0.633 27.891 28.738 -0.356 0.000 0.911 63 Q HN 0.638 nan 8.270 nan 0.000 0.417 64 W N -0.025 121.039 121.300 -0.393 0.000 2.325 64 W HA -0.248 4.410 4.660 -0.004 0.000 0.299 64 W C 1.388 177.703 176.519 -0.341 0.000 1.215 64 W CA 1.792 58.901 57.345 -0.393 0.000 1.244 64 W CB -0.284 28.853 29.460 -0.538 0.000 1.140 64 W HN 0.243 nan 8.180 nan 0.000 0.523 65 F N -0.768 119.177 119.950 -0.009 0.000 2.163 65 F HA -0.143 4.342 4.527 -0.069 0.000 0.297 65 F C 2.290 177.972 175.800 -0.198 0.000 1.094 65 F CA 1.357 59.282 58.000 -0.126 0.000 1.290 65 F CB -1.506 37.425 39.000 -0.116 0.000 1.017 65 F HN -0.331 nan 8.300 nan 0.000 0.483 66 V N 0.209 120.137 119.914 0.023 0.000 2.287 66 V HA -0.292 3.793 4.120 -0.059 0.000 0.248 66 V C 2.170 178.233 176.094 -0.051 0.000 1.053 66 V CA 2.036 64.342 62.300 0.010 0.000 1.027 66 V CB -0.770 31.126 31.823 0.122 0.000 0.646 66 V HN 0.312 nan 8.190 nan 0.000 0.447 67 E N -0.223 119.916 120.200 -0.100 0.000 2.233 67 E HA -0.251 4.064 4.350 -0.059 0.000 0.199 67 E C 2.133 178.613 176.600 -0.200 0.000 1.004 67 E CA 1.234 57.545 56.400 -0.149 0.000 0.819 67 E CB -0.143 29.430 29.700 -0.212 0.000 0.738 67 E HN 0.517 nan 8.360 nan 0.000 0.478 68 R N 0.021 120.367 120.500 -0.256 0.000 2.393 68 R HA 0.114 4.419 4.340 -0.059 0.000 0.244 68 R C -0.014 176.198 176.300 -0.147 0.000 0.920 68 R CA -0.071 55.876 56.100 -0.255 0.000 1.076 68 R CB 0.415 30.462 30.300 -0.423 0.000 1.119 68 R HN 0.055 nan 8.270 nan 0.000 0.524 69 N N -0.124 118.511 118.700 -0.108 0.000 2.741 69 N HA -0.238 4.467 4.740 -0.059 0.000 0.251 69 N C 0.437 175.895 175.510 -0.087 0.000 1.112 69 N CA 1.264 54.264 53.050 -0.084 0.000 0.750 69 N CB -1.046 37.395 38.487 -0.077 0.000 1.119 69 N HN 0.349 nan 8.380 nan 0.000 0.561 70 M N -0.733 118.822 119.600 -0.076 0.000 2.193 70 M HA -0.017 4.428 4.480 -0.059 0.000 0.265 70 M C 0.661 176.861 176.300 -0.167 0.000 1.071 70 M CA 1.198 56.445 55.300 -0.089 0.000 1.140 70 M CB 0.331 32.926 32.600 -0.009 0.000 1.369 70 M HN -0.052 nan 8.290 nan 0.000 0.423 71 V N 0.699 120.530 119.914 -0.139 0.000 2.555 71 V HA 0.424 4.509 4.120 -0.059 0.000 0.302 71 V C -0.522 175.506 176.094 -0.110 0.000 1.038 71 V CA -0.722 61.474 62.300 -0.174 0.000 0.887 71 V CB 2.004 33.717 31.823 -0.184 0.000 0.991 71 V HN 0.124 nan 8.190 nan 0.000 0.434 72 I N 5.258 125.759 120.570 -0.115 0.000 2.460 72 I HA 0.352 4.487 4.170 -0.059 0.000 0.277 72 I C -2.558 173.520 176.117 -0.065 0.000 1.057 72 I CA -1.742 59.512 61.300 -0.076 0.000 1.179 72 I CB 1.802 39.758 38.000 -0.074 0.000 1.329 72 I HN 0.428 nan 8.210 nan 0.000 0.478 73 P HA 0.138 nan 4.420 nan 0.000 0.266 73 P C -0.836 176.445 177.300 -0.033 0.000 1.215 73 P CA 0.201 63.279 63.100 -0.035 0.000 0.763 73 P CB 0.493 32.182 31.700 -0.019 0.000 0.806 74 E N 1.468 121.652 120.200 -0.026 0.000 2.359 74 E HA 0.537 4.852 4.350 -0.059 0.000 0.266 74 E C 1.025 177.617 176.600 -0.014 0.000 0.920 74 E CA -1.020 55.366 56.400 -0.023 0.000 0.788 74 E CB 1.003 30.690 29.700 -0.022 0.000 1.279 74 E HN 0.387 nan 8.360 nan 0.000 0.438 75 G N 1.780 110.571 108.800 -0.016 0.000 2.686 75 G HA2 -0.410 3.514 3.960 -0.059 0.000 0.359 75 G HA3 -0.410 3.514 3.960 -0.059 0.000 0.359 75 G C 0.269 175.167 174.900 -0.004 0.000 1.222 75 G CA 1.043 46.136 45.100 -0.011 0.000 0.956 75 G HN 0.550 nan 8.290 nan 0.000 0.565 76 R N 0.062 120.570 120.500 0.012 0.000 2.220 76 R HA 0.462 4.767 4.340 -0.059 0.000 0.340 76 R C -0.516 175.809 176.300 0.041 0.000 1.076 76 R CA -0.434 55.682 56.100 0.027 0.000 0.920 76 R CB 0.390 30.716 30.300 0.043 0.000 1.062 76 R HN 0.285 nan 8.270 nan 0.000 0.469 77 V N 7.208 127.141 119.914 0.032 0.000 2.383 77 V HA 0.311 4.395 4.120 -0.059 0.000 0.275 77 V C 0.400 176.530 176.094 0.059 0.000 1.036 77 V CA -0.495 61.829 62.300 0.040 0.000 0.889 77 V CB 1.341 33.179 31.823 0.025 0.000 0.985 77 V HN 0.702 nan 8.190 nan 0.000 0.459 78 I N 4.023 124.637 120.570 0.074 0.000 2.378 78 I HA 0.387 4.521 4.170 -0.059 0.000 0.291 78 I C -0.726 175.408 176.117 0.028 0.000 0.992 78 I CA -0.286 61.062 61.300 0.079 0.000 1.154 78 I CB 1.872 39.940 38.000 0.114 0.000 1.315 78 I HN 0.572 nan 8.210 nan 0.000 0.448 79 D N 8.027 128.458 120.400 0.051 0.000 2.464 79 D HA 0.339 4.943 4.640 -0.059 0.000 0.243 79 D C -0.713 175.598 176.300 0.018 0.000 1.104 79 D CA -0.319 53.721 54.000 0.067 0.000 0.883 79 D CB 0.746 41.614 40.800 0.113 0.000 1.050 79 D HN 0.291 nan 8.370 nan 0.000 0.524 80 L N 3.099 124.271 121.223 -0.084 0.000 2.360 80 L HA 0.464 4.768 4.340 -0.059 0.000 0.276 80 L C 1.406 178.204 176.870 -0.119 0.000 1.121 80 L CA -0.343 54.403 54.840 -0.156 0.000 0.845 80 L CB 1.038 42.883 42.059 -0.356 0.000 1.143 80 L HN 0.732 nan 8.230 nan 0.000 0.452 81 G N 2.250 110.996 108.800 -0.090 0.000 2.326 81 G HA2 -0.261 3.664 3.960 -0.059 0.000 0.286 81 G HA3 -0.261 3.664 3.960 -0.059 0.000 0.286 81 G C 0.751 175.581 174.900 -0.117 0.000 1.096 81 G CA 0.088 45.130 45.100 -0.096 0.000 1.003 81 G HN 1.001 nan 8.290 nan 0.000 0.503 82 C N -0.879 118.377 119.300 -0.073 0.000 2.448 82 C HA 0.505 4.930 4.460 -0.059 0.000 0.280 82 C C 2.703 177.646 174.990 -0.078 0.000 1.398 82 C CA 0.734 59.703 59.018 -0.081 0.000 1.774 82 C CB -1.169 26.538 27.740 -0.055 0.000 1.888 82 C HN 2.480 nan 8.230 nan 0.000 0.519 83 G N 1.354 110.125 108.800 -0.049 0.000 2.622 83 G HA2 -0.409 3.515 3.960 -0.059 0.000 0.307 83 G HA3 -0.409 3.515 3.960 -0.059 0.000 0.307 83 G C 0.975 175.884 174.900 0.014 0.000 1.226 83 G CA 0.951 46.041 45.100 -0.016 0.000 0.997 83 G HN 0.513 nan 8.290 nan 0.000 0.551 84 R N 1.142 121.662 120.500 0.033 0.000 2.152 84 R HA 0.266 4.571 4.340 -0.059 0.000 0.232 84 R C 2.202 178.587 176.300 0.141 0.000 1.117 84 R CA 2.279 58.427 56.100 0.080 0.000 0.981 84 R CB -0.359 29.988 30.300 0.079 0.000 0.870 84 R HN 1.982 nan 8.270 nan 0.000 0.451 85 G N -2.618 106.248 108.800 0.110 0.000 2.198 85 G HA2 -0.157 3.768 3.960 -0.059 0.000 0.156 85 G HA3 -0.157 3.768 3.960 -0.059 0.000 0.156 85 G C 0.809 175.843 174.900 0.223 0.000 1.012 85 G CA -0.044 45.117 45.100 0.101 0.000 0.692 85 G HN 0.444 nan 8.290 nan 0.000 0.492 86 G N 0.330 109.268 108.800 0.229 0.000 2.529 86 G HA2 -0.217 3.708 3.960 -0.059 0.000 0.219 86 G HA3 -0.217 3.708 3.960 -0.059 0.000 0.219 86 G C 1.463 176.635 174.900 0.453 0.000 1.177 86 G CA 1.852 47.139 45.100 0.312 0.000 0.773 86 G HN 0.405 nan 8.290 nan 0.000 0.573 87 W N 1.200 122.568 121.300 0.113 0.000 2.418 87 W HA 0.146 4.775 4.660 -0.052 0.000 0.292 87 W C 3.022 179.615 176.519 0.123 0.000 1.213 87 W CA 0.775 58.191 57.345 0.119 0.000 1.283 87 W CB -0.881 28.627 29.460 0.079 0.000 1.119 87 W HN 0.192 nan 8.180 nan 0.000 0.542 88 S N -0.674 115.174 115.700 0.248 0.000 2.355 88 S HA -0.201 4.234 4.470 -0.059 0.000 0.222 88 S C 1.615 176.223 174.600 0.013 0.000 1.031 88 S CA 1.353 59.571 58.200 0.030 0.000 0.993 88 S CB -0.762 62.324 63.200 -0.190 0.000 0.859 88 S HN 0.187 nan 8.310 nan 0.000 0.453 89 Y N 0.066 120.476 120.300 0.184 0.000 2.314 89 Y HA -0.028 4.486 4.550 -0.060 0.000 0.293 89 Y C 2.171 178.173 175.900 0.171 0.000 1.129 89 Y CA 0.352 58.547 58.100 0.159 0.000 1.201 89 Y CB -0.801 37.755 38.460 0.161 0.000 0.999 89 Y HN 0.356 nan 8.280 nan 0.000 0.541 90 Y N -0.508 119.942 120.300 0.249 0.000 2.114 90 Y HA -0.307 4.205 4.550 -0.062 0.000 0.284 90 Y C 2.456 178.420 175.900 0.105 0.000 1.143 90 Y CA 1.686 59.883 58.100 0.162 0.000 1.135 90 Y CB -0.745 37.790 38.460 0.125 0.000 0.980 90 Y HN 0.092 nan 8.280 nan 0.000 0.499 91 C N 0.675 120.029 119.300 0.090 0.000 2.413 91 C HA -0.176 4.249 4.460 -0.059 0.000 0.277 91 C C 3.036 177.982 174.990 -0.073 0.000 1.265 91 C CA 1.073 60.073 59.018 -0.031 0.000 1.752 91 C CB -1.882 25.891 27.740 0.054 0.000 1.998 91 C HN 0.752 nan 8.230 nan 0.000 0.489 92 A N 0.566 123.375 122.820 -0.019 0.000 1.986 92 A HA -0.019 4.266 4.320 -0.059 0.000 0.220 92 A C 2.247 179.768 177.584 -0.104 0.000 1.171 92 A CA 2.064 54.073 52.037 -0.046 0.000 0.640 92 A CB -0.909 18.109 19.000 0.030 0.000 0.811 92 A HN 0.611 nan 8.150 nan 0.000 0.451 93 G N -1.286 107.480 108.800 -0.057 0.000 2.985 93 G HA2 0.389 4.314 3.960 -0.059 0.000 0.209 93 G HA3 0.389 4.314 3.960 -0.059 0.000 0.209 93 G C 0.376 175.293 174.900 0.028 0.000 1.165 93 G CA -0.317 44.825 45.100 0.071 0.000 0.776 93 G HN 0.380 nan 8.290 nan 0.000 0.541 94 L N 0.435 121.599 121.223 -0.098 0.000 2.350 94 L HA 0.280 4.585 4.340 -0.059 0.000 0.275 94 L C 1.431 178.277 176.870 -0.041 0.000 1.099 94 L CA -0.727 54.055 54.840 -0.097 0.000 0.808 94 L CB 1.556 43.528 42.059 -0.144 0.000 1.149 94 L HN 0.017 nan 8.230 nan 0.000 0.442 95 K N 1.804 122.192 120.400 -0.021 0.000 2.074 95 K HA -0.167 4.118 4.320 -0.059 0.000 0.209 95 K C 1.393 177.979 176.600 -0.023 0.000 1.048 95 K CA 1.532 57.815 56.287 -0.007 0.000 0.926 95 K CB 0.010 32.505 32.500 -0.008 0.000 0.713 95 K HN 0.510 nan 8.250 nan 0.000 0.444 96 K N 0.696 121.077 120.400 -0.031 0.000 2.361 96 K HA 0.069 4.353 4.320 -0.059 0.000 0.196 96 K C 0.515 177.094 176.600 -0.035 0.000 1.039 96 K CA 0.197 56.465 56.287 -0.031 0.000 1.001 96 K CB 0.317 32.799 32.500 -0.030 0.000 0.795 96 K HN -0.077 nan 8.250 nan 0.000 0.495 97 V N 2.693 122.581 119.914 -0.043 0.000 2.572 97 V HA -0.043 4.041 4.120 -0.059 0.000 0.291 97 V C 1.602 177.663 176.094 -0.055 0.000 1.039 97 V CA 0.527 62.800 62.300 -0.045 0.000 1.055 97 V CB 1.188 32.979 31.823 -0.053 0.000 0.969 97 V HN 0.413 nan 8.190 nan 0.000 0.482 98 T N 0.645 115.171 114.554 -0.047 0.000 3.026 98 T HA 0.230 4.545 4.350 -0.059 0.000 0.245 98 T C 0.289 174.952 174.700 -0.062 0.000 1.004 98 T CA 0.179 62.246 62.100 -0.055 0.000 1.069 98 T CB 0.240 69.085 68.868 -0.040 0.000 1.005 98 T HN 0.787 nan 8.240 nan 0.000 0.472 99 E N 0.347 120.520 120.200 -0.046 0.000 2.366 99 E HA 0.628 4.943 4.350 -0.059 0.000 0.278 99 E C -1.973 174.607 176.600 -0.033 0.000 0.923 99 E CA -1.204 55.169 56.400 -0.046 0.000 0.761 99 E CB 2.397 32.078 29.700 -0.031 0.000 1.231 99 E HN 0.028 nan 8.360 nan 0.000 0.443 100 V N 2.058 121.944 119.914 -0.046 0.000 2.487 100 V HA 0.514 4.599 4.120 -0.059 0.000 0.298 100 V C -0.562 175.492 176.094 -0.067 0.000 1.028 100 V CA -0.887 61.386 62.300 -0.044 0.000 0.860 100 V CB 1.591 33.377 31.823 -0.062 0.000 0.991 100 V HN 0.595 nan 8.190 nan 0.000 0.427 101 R N 3.241 123.710 120.500 -0.052 0.000 2.388 101 R HA 0.564 4.869 4.340 -0.059 0.000 0.314 101 R C 0.078 176.257 176.300 -0.202 0.000 0.959 101 R CA -0.343 55.673 56.100 -0.139 0.000 0.851 101 R CB 1.952 32.236 30.300 -0.026 0.000 1.168 101 R HN 0.860 nan 8.270 nan 0.000 0.472 102 G N 2.089 110.696 108.800 -0.321 0.000 2.367 102 G HA2 0.550 4.475 3.960 -0.059 0.000 0.314 102 G HA3 0.550 4.475 3.960 -0.059 0.000 0.314 102 G C -1.195 173.415 174.900 -0.484 0.000 1.130 102 G CA -0.226 44.717 45.100 -0.261 0.000 0.864 102 G HN 0.378 nan 8.290 nan 0.000 0.486 103 Y N -0.097 120.167 120.300 -0.060 0.000 2.406 103 Y HA 0.647 5.161 4.550 -0.060 0.000 0.340 103 Y C 0.503 176.365 175.900 -0.063 0.000 0.975 103 Y CA -0.648 57.422 58.100 -0.050 0.000 1.056 103 Y CB 3.012 41.438 38.460 -0.056 0.000 1.210 103 Y HN 0.649 nan 8.280 nan 0.000 0.448 104 T N 1.309 115.919 114.554 0.093 0.000 2.864 104 T HA 0.255 4.570 4.350 -0.059 0.000 0.299 104 T C 0.583 175.306 174.700 0.038 0.000 1.166 104 T CA -0.684 61.438 62.100 0.038 0.000 1.007 104 T CB 1.933 70.806 68.868 0.009 0.000 1.219 104 T HN 0.744 nan 8.240 nan 0.000 0.506 105 K N 0.947 121.351 120.400 0.008 0.000 2.007 105 K HA 0.234 4.519 4.320 -0.059 0.000 0.206 105 K C 1.201 177.793 176.600 -0.014 0.000 1.047 105 K CA 1.484 57.757 56.287 -0.023 0.000 0.937 105 K CB -0.858 31.576 32.500 -0.110 0.000 0.718 105 K HN 0.965 nan 8.250 nan 0.000 0.438 106 G N -0.303 108.507 108.800 0.016 0.000 2.601 106 G HA2 -0.054 3.871 3.960 -0.059 0.000 0.252 106 G HA3 -0.054 3.871 3.960 -0.059 0.000 0.252 106 G C 0.240 175.180 174.900 0.066 0.000 1.294 106 G CA -0.129 45.005 45.100 0.057 0.000 0.912 106 G HN 0.938 nan 8.290 nan 0.000 0.574 107 G N -1.964 106.881 108.800 0.075 0.000 2.781 107 G HA2 0.289 4.213 3.960 -0.059 0.000 0.683 107 G HA3 0.289 4.213 3.960 -0.059 0.000 0.683 107 G C -2.141 172.842 174.900 0.139 0.000 1.390 107 G CA 0.294 45.448 45.100 0.089 0.000 0.850 107 G HN 1.307 nan 8.290 nan 0.000 0.557 108 P HA 0.358 nan 4.420 nan 0.000 0.265 108 P C 1.151 178.508 177.300 0.095 0.000 1.193 108 P CA 2.097 65.250 63.100 0.088 0.000 0.765 108 P CB 0.597 32.335 31.700 0.063 0.000 0.823 109 G N 1.121 109.923 108.800 0.004 0.000 2.189 109 G HA2 -0.209 3.715 3.960 -0.059 0.000 0.267 109 G HA3 -0.209 3.715 3.960 -0.059 0.000 0.267 109 G C 0.099 174.810 174.900 -0.315 0.000 0.975 109 G CA -0.136 44.883 45.100 -0.135 0.000 0.644 109 G HN 0.706 nan 8.290 nan 0.000 0.537 110 H N -0.069 119.012 119.070 0.019 0.000 2.572 110 H HA 0.486 5.007 4.556 -0.059 0.000 0.359 110 H C -0.257 175.081 175.328 0.017 0.000 1.134 110 H CA -0.877 55.183 56.048 0.020 0.000 1.187 110 H CB 1.796 31.572 29.762 0.024 0.000 1.597 110 H HN 0.211 nan 8.280 nan 0.000 0.524 111 E N 1.737 122.011 120.200 0.123 0.000 2.415 111 E HA -0.009 4.306 4.350 -0.059 0.000 0.260 111 E C -0.478 176.163 176.600 0.069 0.000 1.016 111 E CA 0.277 56.719 56.400 0.070 0.000 0.924 111 E CB 0.424 30.153 29.700 0.049 0.000 0.961 111 E HN 0.387 nan 8.360 nan 0.000 0.459 112 E N 4.400 124.634 120.200 0.057 0.000 2.231 112 E HA 0.315 4.629 4.350 -0.059 0.000 0.277 112 E C -2.370 174.261 176.600 0.052 0.000 0.999 112 E CA -2.338 54.093 56.400 0.052 0.000 0.827 112 E CB 0.964 30.692 29.700 0.047 0.000 1.101 112 E HN 0.284 nan 8.360 nan 0.000 0.393 113 P HA -0.033 nan 4.420 nan 0.000 0.265 113 P C -1.073 176.282 177.300 0.091 0.000 1.187 113 P CA 0.047 63.187 63.100 0.066 0.000 0.766 113 P CB 0.508 32.231 31.700 0.039 0.000 0.820 114 V N 6.243 126.244 119.914 0.146 0.000 2.384 114 V HA 0.296 4.381 4.120 -0.059 0.000 0.287 114 V C -2.103 174.092 176.094 0.168 0.000 1.020 114 V CA -1.936 60.438 62.300 0.124 0.000 0.850 114 V CB 1.404 33.283 31.823 0.095 0.000 0.987 114 V HN 0.500 nan 8.190 nan 0.000 0.436 115 P HA 0.314 nan 4.420 nan 0.000 0.271 115 P C -0.552 176.701 177.300 -0.077 0.000 1.233 115 P CA 0.101 63.238 63.100 0.062 0.000 0.764 115 P CB 0.345 32.046 31.700 0.001 0.000 0.825 116 M N 1.518 121.016 119.600 -0.170 0.000 2.658 116 M HA 0.308 4.753 4.480 -0.059 0.000 0.295 116 M C 0.200 176.253 176.300 -0.412 0.000 1.248 116 M CA -0.563 54.495 55.300 -0.404 0.000 0.843 116 M CB 2.058 34.146 32.600 -0.852 0.000 1.749 116 M HN 0.268 nan 8.290 nan 0.000 0.464 117 S N -1.371 114.062 115.700 -0.445 0.000 2.751 117 S HA 0.248 4.683 4.470 -0.059 0.000 0.247 117 S C 0.233 174.741 174.600 -0.152 0.000 1.103 117 S CA -0.571 57.255 58.200 -0.622 0.000 1.090 117 S CB -0.714 62.010 63.200 -0.794 0.000 0.928 117 S HN 0.766 nan 8.310 nan 0.000 0.502 118 T N -0.531 113.984 114.554 -0.065 0.000 2.748 118 T HA 0.278 4.593 4.350 -0.059 0.000 0.304 118 T C -0.013 174.841 174.700 0.257 0.000 1.041 118 T CA -0.578 61.546 62.100 0.041 0.000 1.033 118 T CB 0.002 68.868 68.868 -0.004 0.000 0.995 118 T HN 0.398 nan 8.240 nan 0.000 0.536 119 Y N 0.946 121.292 120.300 0.077 0.000 2.804 119 Y HA 0.280 4.794 4.550 -0.060 0.000 0.338 119 Y C 1.480 177.430 175.900 0.083 0.000 1.252 119 Y CA 1.172 59.316 58.100 0.074 0.000 1.576 119 Y CB -0.676 37.790 38.460 0.009 0.000 1.223 119 Y HN 1.205 nan 8.280 nan 0.000 0.536 120 G N 5.672 114.219 108.800 -0.421 0.000 2.157 120 G HA2 -0.311 3.613 3.960 -0.059 0.000 0.239 120 G HA3 -0.311 3.613 3.960 -0.059 0.000 0.239 120 G C 0.843 175.625 174.900 -0.198 0.000 0.982 120 G CA 0.203 45.028 45.100 -0.458 0.000 0.650 120 G HN 0.997 nan 8.290 nan 0.000 0.527 121 W N 1.811 123.095 121.300 -0.027 0.000 2.341 121 W HA -0.225 4.399 4.660 -0.060 0.000 0.283 121 W C 1.471 178.014 176.519 0.040 0.000 1.215 121 W CA 1.366 58.768 57.345 0.094 0.000 1.211 121 W CB -1.093 28.418 29.460 0.084 0.000 1.131 121 W HN 0.648 nan 8.180 nan 0.000 0.552 122 N N 2.287 120.445 118.700 -0.904 0.000 2.512 122 N HA -0.103 4.601 4.740 -0.059 0.000 0.183 122 N C 1.672 176.956 175.510 -0.378 0.000 1.073 122 N CA 1.448 53.957 53.050 -0.901 0.000 0.911 122 N CB -0.753 36.981 38.487 -1.255 0.000 0.964 122 N HN 0.430 nan 8.380 nan 0.000 0.447 123 I N -2.980 117.429 120.570 -0.269 0.000 3.928 123 I HA 0.329 4.464 4.170 -0.059 0.000 0.335 123 I C -0.557 175.501 176.117 -0.099 0.000 1.325 123 I CA -0.577 60.623 61.300 -0.167 0.000 1.107 123 I CB 0.233 38.132 38.000 -0.168 0.000 1.014 123 I HN -0.143 nan 8.210 nan 0.000 0.400 124 V N 2.035 121.913 119.914 -0.059 0.000 2.435 124 V HA 0.419 4.504 4.120 -0.059 0.000 0.290 124 V C -0.109 175.963 176.094 -0.038 0.000 1.030 124 V CA -0.483 61.782 62.300 -0.059 0.000 0.881 124 V CB 1.620 33.401 31.823 -0.070 0.000 0.983 124 V HN 0.241 nan 8.190 nan 0.000 0.445 125 K N 5.611 125.958 120.400 -0.089 0.000 2.579 125 K HA 0.598 4.883 4.320 -0.059 0.000 0.250 125 K C -1.519 174.979 176.600 -0.170 0.000 0.952 125 K CA -0.518 55.716 56.287 -0.089 0.000 0.857 125 K CB 2.011 34.463 32.500 -0.080 0.000 1.123 125 K HN 0.507 nan 8.250 nan 0.000 0.433 126 L N 4.960 126.100 121.223 -0.139 0.000 2.280 126 L HA 0.488 4.793 4.340 -0.059 0.000 0.287 126 L C -0.121 176.668 176.870 -0.134 0.000 1.023 126 L CA -0.829 53.907 54.840 -0.173 0.000 0.819 126 L CB 0.870 42.854 42.059 -0.125 0.000 1.212 126 L HN 0.415 nan 8.230 nan 0.000 0.420 127 M N 1.301 120.782 119.600 -0.199 0.000 2.268 127 M HA 0.500 4.944 4.480 -0.059 0.000 0.344 127 M C -0.385 175.903 176.300 -0.021 0.000 1.106 127 M CA -0.186 55.061 55.300 -0.088 0.000 1.010 127 M CB 1.298 33.864 32.600 -0.057 0.000 1.649 127 M HN 0.418 nan 8.290 nan 0.000 0.443 128 S N 1.513 117.221 115.700 0.013 0.000 2.730 128 S HA 0.769 5.203 4.470 -0.059 0.000 0.284 128 S C 0.981 175.611 174.600 0.051 0.000 1.153 128 S CA 0.769 58.989 58.200 0.033 0.000 0.995 128 S CB 0.856 64.074 63.200 0.030 0.000 1.058 128 S HN 1.380 nan 8.310 nan 0.000 0.552 129 G N 1.350 110.178 108.800 0.046 0.000 2.246 129 G HA2 -0.193 3.732 3.960 -0.059 0.000 0.273 129 G HA3 -0.193 3.732 3.960 -0.059 0.000 0.273 129 G C -0.407 174.529 174.900 0.061 0.000 1.055 129 G CA 0.484 45.609 45.100 0.043 0.000 0.851 129 G HN 0.566 nan 8.290 nan 0.000 0.500 130 K N 0.458 120.906 120.400 0.079 0.000 2.616 130 K HA 0.406 4.690 4.320 -0.059 0.000 0.241 130 K C -0.821 175.834 176.600 0.092 0.000 0.961 130 K CA -0.782 55.572 56.287 0.111 0.000 0.942 130 K CB 1.070 33.695 32.500 0.208 0.000 1.153 130 K HN 0.145 nan 8.250 nan 0.000 0.452 131 D N 2.981 123.446 120.400 0.108 0.000 2.339 131 D HA 0.018 4.623 4.640 -0.059 0.000 0.256 131 D C 0.768 177.176 176.300 0.181 0.000 1.214 131 D CA -0.037 54.064 54.000 0.169 0.000 0.877 131 D CB 1.224 42.176 40.800 0.253 0.000 1.111 131 D HN 0.222 nan 8.370 nan 0.000 0.478 132 V N 4.347 124.268 119.914 0.013 0.000 2.759 132 V HA -0.192 3.893 4.120 -0.059 0.000 0.256 132 V C 1.645 177.650 176.094 -0.149 0.000 1.080 132 V CA 1.065 63.279 62.300 -0.143 0.000 1.101 132 V CB -0.681 30.953 31.823 -0.315 0.000 0.698 132 V HN 0.551 nan 8.190 nan 0.000 0.477 133 F N -1.214 118.748 119.950 0.019 0.000 2.641 133 F HA -0.060 4.432 4.527 -0.059 0.000 0.298 133 F C 1.404 176.959 175.800 -0.408 0.000 1.146 133 F CA 1.017 58.907 58.000 -0.184 0.000 1.464 133 F CB -0.410 38.418 39.000 -0.287 0.000 1.101 133 F HN 0.256 nan 8.300 nan 0.000 0.585 134 Y N -1.360 119.037 120.300 0.161 0.000 2.588 134 Y HA 0.309 4.823 4.550 -0.059 0.000 0.247 134 Y C 0.458 176.393 175.900 0.058 0.000 1.157 134 Y CA -0.590 57.572 58.100 0.103 0.000 1.215 134 Y CB 0.343 38.855 38.460 0.087 0.000 1.245 134 Y HN -0.199 nan 8.280 nan 0.000 0.534 135 L N 4.159 125.473 121.223 0.151 0.000 2.278 135 L HA 0.356 4.660 4.340 -0.059 0.000 0.287 135 L C -2.435 174.486 176.870 0.085 0.000 1.072 135 L CA -1.753 53.141 54.840 0.090 0.000 0.819 135 L CB 1.054 43.127 42.059 0.023 0.000 1.176 135 L HN -0.084 nan 8.230 nan 0.000 0.435 136 P HA 0.141 nan 4.420 nan 0.000 0.267 136 P C -2.445 174.620 177.300 -0.392 0.000 1.205 136 P CA -0.854 62.163 63.100 -0.138 0.000 0.765 136 P CB 0.030 31.671 31.700 -0.100 0.000 0.828 137 P HA 0.140 nan 4.420 nan 0.000 0.268 137 P C -0.372 176.352 177.300 -0.961 0.000 1.204 137 P CA 0.348 62.451 63.100 -1.661 0.000 0.768 137 P CB 0.640 31.526 31.700 -1.357 0.000 0.842 138 E N 1.024 120.663 120.200 -0.935 0.000 2.339 138 E HA 0.344 4.659 4.350 -0.059 0.000 0.262 138 E C -0.510 176.013 176.600 -0.129 0.000 0.934 138 E CA -1.070 55.154 56.400 -0.293 0.000 0.802 138 E CB 1.488 31.163 29.700 -0.042 0.000 1.275 138 E HN 0.243 nan 8.360 nan 0.000 0.427 139 K N 1.069 121.444 120.400 -0.041 0.000 2.368 139 K HA 0.273 4.558 4.320 -0.059 0.000 0.282 139 K C -0.524 176.125 176.600 0.082 0.000 1.035 139 K CA -0.155 56.142 56.287 0.017 0.000 0.973 139 K CB 0.039 32.541 32.500 0.004 0.000 0.957 139 K HN 0.563 nan 8.250 nan 0.000 0.474 140 C N -0.209 119.157 119.300 0.109 0.000 3.239 140 C HA 0.389 4.813 4.460 -0.059 0.000 0.317 140 C C 0.563 175.607 174.990 0.089 0.000 1.310 140 C CA -0.888 58.202 59.018 0.120 0.000 1.371 140 C CB 1.314 29.167 27.740 0.189 0.000 1.714 140 C HN 0.823 nan 8.230 nan 0.000 0.473 141 D N 0.348 120.788 120.400 0.066 0.000 2.271 141 D HA 0.104 4.708 4.640 -0.059 0.000 0.206 141 D C 0.704 177.027 176.300 0.039 0.000 0.967 141 D CA 1.620 55.645 54.000 0.043 0.000 0.867 141 D CB 0.644 41.458 40.800 0.023 0.000 0.960 141 D HN 0.844 nan 8.370 nan 0.000 0.509 142 T N 0.190 114.774 114.554 0.049 0.000 2.993 142 T HA 0.371 4.686 4.350 -0.059 0.000 0.312 142 T C -1.782 172.954 174.700 0.060 0.000 1.115 142 T CA -0.809 61.315 62.100 0.039 0.000 1.027 142 T CB 1.663 70.532 68.868 0.002 0.000 1.116 142 T HN -0.152 nan 8.240 nan 0.000 0.464 143 L N 6.250 127.514 121.223 0.068 0.000 2.319 143 L HA 0.616 4.921 4.340 -0.059 0.000 0.281 143 L C -1.432 175.468 176.870 0.050 0.000 1.005 143 L CA -0.811 54.053 54.840 0.040 0.000 0.828 143 L CB 0.968 43.047 42.059 0.033 0.000 1.227 143 L HN 0.765 nan 8.230 nan 0.000 0.415 144 L N 5.152 126.413 121.223 0.064 0.000 2.322 144 L HA 0.554 4.859 4.340 -0.059 0.000 0.281 144 L C -0.643 176.348 176.870 0.201 0.000 1.014 144 L CA -0.493 54.471 54.840 0.207 0.000 0.815 144 L CB 2.196 44.450 42.059 0.323 0.000 1.247 144 L HN 0.613 nan 8.230 nan 0.000 0.421 145 C N 1.955 121.437 119.300 0.304 0.000 2.516 145 C HA 0.380 4.804 4.460 -0.059 0.000 0.338 145 C C 0.028 175.117 174.990 0.165 0.000 1.132 145 C CA -0.434 58.656 59.018 0.119 0.000 1.310 145 C CB 1.182 28.914 27.740 -0.014 0.000 1.898 145 C HN 0.945 nan 8.230 nan 0.000 0.452 146 D N 3.507 123.861 120.400 -0.076 0.000 2.571 146 D HA 0.372 4.976 4.640 -0.059 0.000 0.239 146 D C 0.344 176.576 176.300 -0.114 0.000 1.267 146 D CA -0.012 53.887 54.000 -0.169 0.000 0.823 146 D CB 0.125 40.507 40.800 -0.697 0.000 1.056 146 D HN 0.648 nan 8.370 nan 0.000 0.494 147 I N 0.516 121.037 120.570 -0.081 0.000 2.696 147 I HA 0.435 4.569 4.170 -0.059 0.000 0.284 147 I C 0.808 176.922 176.117 -0.005 0.000 1.129 147 I CA 0.333 61.602 61.300 -0.052 0.000 1.410 147 I CB 1.175 39.121 38.000 -0.091 0.000 1.399 147 I HN 0.153 nan 8.210 nan 0.000 0.579 148 G N 4.951 113.769 108.800 0.029 0.000 2.400 148 G HA2 -0.035 3.889 3.960 -0.059 0.000 0.199 148 G HA3 -0.035 3.889 3.960 -0.059 0.000 0.199 148 G C -1.119 173.813 174.900 0.054 0.000 1.383 148 G CA -0.845 44.283 45.100 0.047 0.000 1.117 148 G HN 0.618 nan 8.290 nan 0.000 0.621 149 E N 1.834 122.076 120.200 0.070 0.000 2.197 149 E HA 0.553 4.868 4.350 -0.059 0.000 0.281 149 E C 0.689 177.333 176.600 0.074 0.000 0.995 149 E CA -0.490 55.955 56.400 0.074 0.000 0.808 149 E CB 0.915 30.665 29.700 0.083 0.000 1.093 149 E HN 0.395 nan 8.360 nan 0.000 0.394 150 S N 1.823 117.575 115.700 0.087 0.000 2.576 150 S HA 0.134 4.569 4.470 -0.059 0.000 0.272 150 S C -0.106 174.542 174.600 0.081 0.000 1.352 150 S CA -0.137 58.125 58.200 0.103 0.000 1.021 150 S CB 1.041 64.321 63.200 0.133 0.000 0.887 150 S HN 0.478 nan 8.310 nan 0.000 0.542 151 S N 0.570 116.320 115.700 0.084 0.000 2.537 151 S HA 0.501 4.936 4.470 -0.059 0.000 0.270 151 S C -2.520 172.113 174.600 0.056 0.000 1.142 151 S CA -1.354 56.879 58.200 0.055 0.000 0.870 151 S CB 1.345 64.569 63.200 0.040 0.000 1.112 151 S HN 0.305 nan 8.310 nan 0.000 0.466 152 P HA 0.054 nan 4.420 nan 0.000 0.223 152 P C 0.139 177.448 177.300 0.014 0.000 1.151 152 P CA 0.471 63.572 63.100 0.002 0.000 0.787 152 P CB 0.116 31.796 31.700 -0.033 0.000 0.788 153 S N 0.731 116.443 115.700 0.021 0.000 2.465 153 S HA 0.225 4.659 4.470 -0.059 0.000 0.279 153 S C -1.421 173.209 174.600 0.049 0.000 1.201 153 S CA -1.737 56.478 58.200 0.026 0.000 1.053 153 S CB 0.281 63.488 63.200 0.011 0.000 0.953 153 S HN -0.046 nan 8.310 nan 0.000 0.488 154 P HA -0.056 nan 4.420 nan 0.000 0.222 154 P C 1.474 178.781 177.300 0.012 0.000 1.153 154 P CA 1.110 64.266 63.100 0.093 0.000 0.798 154 P CB -0.394 31.424 31.700 0.195 0.000 0.796 155 T N -3.089 111.470 114.554 0.008 0.000 2.951 155 T HA -0.017 4.297 4.350 -0.059 0.000 0.268 155 T C 1.911 176.595 174.700 -0.028 0.000 1.073 155 T CA 0.707 62.796 62.100 -0.019 0.000 1.134 155 T CB -1.294 67.567 68.868 -0.011 0.000 0.884 155 T HN -0.134 nan 8.240 nan 0.000 0.479 156 V N 1.699 121.605 119.914 -0.013 0.000 2.323 156 V HA -0.083 4.002 4.120 -0.059 0.000 0.244 156 V C 2.794 178.877 176.094 -0.018 0.000 1.041 156 V CA 1.777 64.069 62.300 -0.014 0.000 1.025 156 V CB -0.590 31.233 31.823 -0.001 0.000 0.656 156 V HN 0.540 nan 8.190 nan 0.000 0.451 157 E N -0.073 120.122 120.200 -0.009 0.000 2.085 157 E HA -0.296 4.019 4.350 -0.059 0.000 0.194 157 E C 2.223 178.785 176.600 -0.063 0.000 0.994 157 E CA 1.497 57.888 56.400 -0.015 0.000 0.801 157 E CB -0.129 29.576 29.700 0.008 0.000 0.743 157 E HN 0.698 nan 8.360 nan 0.000 0.453 158 E N 0.783 120.927 120.200 -0.094 0.000 2.049 158 E HA -0.232 4.082 4.350 -0.059 0.000 0.198 158 E C 2.162 178.692 176.600 -0.116 0.000 1.007 158 E CA 1.949 58.270 56.400 -0.131 0.000 0.809 158 E CB -0.006 29.619 29.700 -0.126 0.000 0.749 158 E HN 0.216 nan 8.360 nan 0.000 0.450 159 S N -0.045 115.601 115.700 -0.089 0.000 2.406 159 S HA -0.077 4.358 4.470 -0.059 0.000 0.228 159 S C 1.993 176.548 174.600 -0.075 0.000 1.020 159 S CA 0.591 58.738 58.200 -0.089 0.000 0.965 159 S CB -0.256 62.900 63.200 -0.073 0.000 0.798 159 S HN 0.224 nan 8.310 nan 0.000 0.488 160 R N 0.388 120.858 120.500 -0.050 0.000 2.081 160 R HA -0.030 4.275 4.340 -0.059 0.000 0.235 160 R C 2.577 178.880 176.300 0.006 0.000 1.131 160 R CA 1.702 57.791 56.100 -0.018 0.000 0.960 160 R CB -0.938 29.366 30.300 0.007 0.000 0.856 160 R HN 0.436 nan 8.270 nan 0.000 0.436 161 T N 0.819 115.356 114.554 -0.028 0.000 2.821 161 T HA -0.001 4.314 4.350 -0.059 0.000 0.267 161 T C 1.772 176.449 174.700 -0.039 0.000 1.046 161 T CA 0.859 62.941 62.100 -0.031 0.000 1.139 161 T CB 0.002 68.825 68.868 -0.076 0.000 0.871 161 T HN 0.113 nan 8.240 nan 0.000 0.454 162 I N 0.294 120.810 120.570 -0.090 0.000 2.353 162 I HA -0.057 4.078 4.170 -0.059 0.000 0.248 162 I C 2.768 178.870 176.117 -0.025 0.000 1.119 162 I CA 0.936 62.157 61.300 -0.131 0.000 1.417 162 I CB -0.300 37.537 38.000 -0.271 0.000 1.078 162 I HN 0.118 nan 8.210 nan 0.000 0.421 163 R N 0.717 121.214 120.500 -0.005 0.000 2.096 163 R HA -0.135 4.169 4.340 -0.059 0.000 0.235 163 R C 2.277 178.727 176.300 0.250 0.000 1.127 163 R CA 1.329 57.456 56.100 0.044 0.000 0.968 163 R CB -0.074 30.171 30.300 -0.093 0.000 0.861 163 R HN 0.164 nan 8.270 nan 0.000 0.440 164 V N 1.434 121.496 119.914 0.247 0.000 2.295 164 V HA -0.257 3.828 4.120 -0.059 0.000 0.246 164 V C 2.400 178.576 176.094 0.136 0.000 1.049 164 V CA 1.663 64.097 62.300 0.222 0.000 1.024 164 V CB -0.378 31.520 31.823 0.125 0.000 0.648 164 V HN 0.345 nan 8.190 nan 0.000 0.447 165 L N -0.569 120.718 121.223 0.107 0.000 2.079 165 L HA -0.233 4.072 4.340 -0.059 0.000 0.210 165 L C 2.592 179.542 176.870 0.134 0.000 1.081 165 L CA 1.749 56.656 54.840 0.111 0.000 0.752 165 L CB -0.611 41.493 42.059 0.075 0.000 0.896 165 L HN 0.310 nan 8.230 nan 0.000 0.433 166 K N -0.060 120.423 120.400 0.138 0.000 2.097 166 K HA -0.194 4.091 4.320 -0.059 0.000 0.205 166 K C 2.064 178.748 176.600 0.141 0.000 1.050 166 K CA 1.785 58.153 56.287 0.135 0.000 0.938 166 K CB -0.128 32.441 32.500 0.115 0.000 0.718 166 K HN 0.306 nan 8.250 nan 0.000 0.442 167 M N -0.965 118.739 119.600 0.173 0.000 2.288 167 M HA -0.003 4.442 4.480 -0.059 0.000 0.266 167 M C 1.731 178.154 176.300 0.205 0.000 1.072 167 M CA 1.448 56.855 55.300 0.178 0.000 1.132 167 M CB -0.415 32.294 32.600 0.182 0.000 1.386 167 M HN -0.216 nan 8.290 nan 0.000 0.432 168 V N 0.853 120.843 119.914 0.127 0.000 2.548 168 V HA -0.154 3.930 4.120 -0.059 0.000 0.249 168 V C 2.736 178.918 176.094 0.147 0.000 1.055 168 V CA 1.829 64.185 62.300 0.093 0.000 1.065 168 V CB -0.595 31.229 31.823 0.002 0.000 0.681 168 V HN 0.619 nan 8.190 nan 0.000 0.462 169 E N 0.705 120.975 120.200 0.118 0.000 2.033 169 E HA -0.206 4.108 4.350 -0.059 0.000 0.199 169 E C -0.279 176.343 176.600 0.038 0.000 1.011 169 E CA 2.231 58.666 56.400 0.058 0.000 0.815 169 E CB -1.207 28.567 29.700 0.122 0.000 0.755 169 E HN 0.486 nan 8.360 nan 0.000 0.451 170 P HA -0.137 nan 4.420 nan 0.000 0.231 170 P C 0.651 177.899 177.300 -0.087 0.000 1.158 170 P CA 0.956 64.042 63.100 -0.023 0.000 0.763 170 P CB -0.582 31.066 31.700 -0.087 0.000 0.805 171 W N 0.044 121.289 121.300 -0.092 0.000 2.770 171 W HA 0.145 4.770 4.660 -0.058 0.000 0.256 171 W C 0.904 177.354 176.519 -0.115 0.000 1.291 171 W CA 0.032 57.322 57.345 -0.093 0.000 1.396 171 W CB -0.427 28.975 29.460 -0.097 0.000 1.114 171 W HN -0.183 nan 8.180 nan 0.000 0.637 172 L N 1.589 122.806 121.223 -0.010 0.000 2.264 172 L HA 0.352 4.657 4.340 -0.059 0.000 0.289 172 L C 0.871 177.727 176.870 -0.023 0.000 1.044 172 L CA -0.228 54.520 54.840 -0.153 0.000 0.807 172 L CB 1.280 42.955 42.059 -0.639 0.000 1.192 172 L HN -0.253 nan 8.230 nan 0.000 0.425 173 K N 1.775 122.220 120.400 0.074 0.000 2.720 173 K HA 0.276 4.560 4.320 -0.059 0.000 0.231 173 K C 0.118 176.799 176.600 0.136 0.000 1.638 173 K CA 0.157 56.516 56.287 0.121 0.000 0.935 173 K CB 0.691 33.234 32.500 0.072 0.000 1.982 173 K HN 0.403 nan 8.250 nan 0.000 0.400 174 N N 1.669 120.429 118.700 0.100 0.000 2.642 174 N HA 0.216 4.921 4.740 -0.059 0.000 0.308 174 N C -1.561 173.991 175.510 0.070 0.000 1.914 174 N CA -0.289 52.812 53.050 0.085 0.000 0.893 174 N CB 0.510 39.031 38.487 0.057 0.000 1.322 174 N HN 0.383 nan 8.380 nan 0.000 0.490 175 N N -0.437 118.320 118.700 0.096 0.000 2.380 175 N HA 0.257 4.961 4.740 -0.059 0.000 0.290 175 N C -0.453 175.080 175.510 0.037 0.000 1.236 175 N CA -0.554 52.539 53.050 0.072 0.000 0.780 175 N CB 1.350 39.894 38.487 0.095 0.000 1.438 175 N HN -0.139 nan 8.380 nan 0.000 0.491 176 Q N 0.399 120.176 119.800 -0.039 0.000 2.340 176 Q HA 0.373 4.677 4.340 -0.059 0.000 0.249 176 Q C -0.697 175.243 176.000 -0.100 0.000 0.957 176 Q CA 0.114 55.813 55.803 -0.174 0.000 0.882 176 Q CB 0.507 29.159 28.738 -0.144 0.000 1.235 176 Q HN 0.654 nan 8.270 nan 0.000 0.439 177 F N -1.434 118.394 119.950 -0.204 0.000 2.645 177 F HA 0.609 5.104 4.527 -0.054 0.000 0.310 177 F C -1.113 174.528 175.800 -0.266 0.000 1.102 177 F CA -1.542 56.311 58.000 -0.245 0.000 0.952 177 F CB 1.084 39.871 39.000 -0.355 0.000 1.326 177 F HN 0.430 nan 8.300 nan 0.000 0.456 178 C N 4.117 123.465 119.300 0.079 0.000 2.919 178 C HA 0.777 5.202 4.460 -0.059 0.000 0.337 178 C C -1.275 173.865 174.990 0.250 0.000 1.039 178 C CA -0.495 58.538 59.018 0.025 0.000 1.373 178 C CB -0.874 26.748 27.740 -0.196 0.000 1.843 178 C HN 0.751 nan 8.230 nan 0.000 0.493 179 I N 4.646 125.394 120.570 0.297 0.000 2.378 179 I HA 0.379 4.513 4.170 -0.059 0.000 0.291 179 I C 0.027 176.321 176.117 0.296 0.000 0.992 179 I CA -0.311 61.165 61.300 0.293 0.000 1.154 179 I CB 1.539 39.662 38.000 0.206 0.000 1.315 179 I HN 0.520 nan 8.210 nan 0.000 0.448 180 K N 5.637 126.152 120.400 0.191 0.000 2.383 180 K HA 0.325 4.610 4.320 -0.059 0.000 0.286 180 K C -1.066 175.472 176.600 -0.103 0.000 1.051 180 K CA -0.148 56.014 56.287 -0.209 0.000 0.974 180 K CB 0.624 33.025 32.500 -0.166 0.000 0.968 180 K HN 0.433 nan 8.250 nan 0.000 0.475 181 V N 7.814 127.639 119.914 -0.149 0.000 2.293 181 V HA 0.054 4.138 4.120 -0.059 0.000 0.275 181 V C 1.221 177.270 176.094 -0.074 0.000 1.021 181 V CA -0.534 61.733 62.300 -0.055 0.000 0.815 181 V CB 0.979 32.799 31.823 -0.004 0.000 1.025 181 V HN 0.934 nan 8.190 nan 0.000 0.448 182 L N 3.290 124.483 121.223 -0.050 0.000 2.017 182 L HA 0.017 4.321 4.340 -0.059 0.000 0.208 182 L C 0.980 177.856 176.870 0.010 0.000 1.073 182 L CA 1.720 56.553 54.840 -0.012 0.000 0.745 182 L CB 0.198 42.263 42.059 0.009 0.000 0.894 182 L HN 0.723 nan 8.230 nan 0.000 0.432 183 N N -0.619 118.037 118.700 -0.074 0.000 2.617 183 N HA 0.223 4.927 4.740 -0.059 0.000 0.263 183 N C -2.317 173.007 175.510 -0.310 0.000 1.074 183 N CA -1.534 51.378 53.050 -0.229 0.000 0.841 183 N CB 1.583 39.883 38.487 -0.312 0.000 1.221 183 N HN 0.002 nan 8.380 nan 0.000 0.529 184 P HA 0.136 nan 4.420 nan 0.000 0.267 184 P C 0.499 177.711 177.300 -0.147 0.000 1.289 184 P CA 0.204 63.222 63.100 -0.136 0.000 0.866 184 P CB -0.185 31.520 31.700 0.009 0.000 1.309 185 Y N -3.296 116.894 120.300 -0.184 0.000 2.510 185 Y HA 0.361 4.875 4.550 -0.061 0.000 0.273 185 Y C 0.994 176.842 175.900 -0.087 0.000 1.119 185 Y CA -0.537 57.456 58.100 -0.180 0.000 1.286 185 Y CB -0.869 37.382 38.460 -0.349 0.000 1.061 185 Y HN -0.277 nan 8.280 nan 0.000 0.542 186 M N 2.648 122.045 119.600 -0.338 0.000 2.239 186 M HA 0.101 4.546 4.480 -0.059 0.000 0.348 186 M C -1.530 174.724 176.300 -0.078 0.000 1.239 186 M CA -2.504 52.698 55.300 -0.163 0.000 1.114 186 M CB 0.402 32.850 32.600 -0.253 0.000 1.641 186 M HN 0.009 nan 8.290 nan 0.000 0.453 187 P HA -0.167 nan 4.420 nan 0.000 0.216 187 P C 1.383 178.673 177.300 -0.017 0.000 1.157 187 P CA 2.126 65.222 63.100 -0.007 0.000 0.880 187 P CB -0.150 31.554 31.700 0.007 0.000 0.791 188 T N -3.973 110.559 114.554 -0.036 0.000 3.023 188 T HA -0.024 4.291 4.350 -0.059 0.000 0.266 188 T C 1.721 176.383 174.700 -0.062 0.000 1.093 188 T CA 0.703 62.788 62.100 -0.026 0.000 1.129 188 T CB -1.302 67.537 68.868 -0.050 0.000 0.899 188 T HN -0.129 nan 8.240 nan 0.000 0.491 189 V N 1.123 120.966 119.914 -0.118 0.000 2.427 189 V HA 0.003 4.087 4.120 -0.059 0.000 0.248 189 V C 2.594 178.654 176.094 -0.057 0.000 1.051 189 V CA 1.241 63.462 62.300 -0.131 0.000 1.048 189 V CB -0.627 31.093 31.823 -0.171 0.000 0.666 189 V HN 0.461 nan 8.190 nan 0.000 0.456 190 I N -0.172 120.372 120.570 -0.043 0.000 2.315 190 I HA -0.225 3.910 4.170 -0.059 0.000 0.248 190 I C 2.562 178.676 176.117 -0.006 0.000 1.117 190 I CA 1.495 62.779 61.300 -0.027 0.000 1.404 190 I CB -0.189 37.803 38.000 -0.013 0.000 1.071 190 I HN 0.365 nan 8.210 nan 0.000 0.419 191 E N -0.323 119.897 120.200 0.033 0.000 2.077 191 E HA -0.229 4.085 4.350 -0.059 0.000 0.193 191 E C 2.093 178.715 176.600 0.036 0.000 0.989 191 E CA 1.060 57.486 56.400 0.044 0.000 0.800 191 E CB -0.057 29.690 29.700 0.079 0.000 0.746 191 E HN 0.615 nan 8.360 nan 0.000 0.452 192 H N 0.051 119.071 119.070 -0.083 0.000 2.333 192 H HA -0.030 4.490 4.556 -0.060 0.000 0.302 192 H C 2.378 177.612 175.328 -0.157 0.000 1.075 192 H CA 0.832 56.822 56.048 -0.096 0.000 1.348 192 H CB 0.120 29.831 29.762 -0.085 0.000 1.393 192 H HN 0.132 nan 8.280 nan 0.000 0.509 193 L N 0.669 121.847 121.223 -0.074 0.000 2.083 193 L HA -0.188 4.117 4.340 -0.059 0.000 0.209 193 L C 2.646 179.372 176.870 -0.241 0.000 1.083 193 L CA 1.096 55.779 54.840 -0.263 0.000 0.752 193 L CB -0.220 41.692 42.059 -0.246 0.000 0.899 193 L HN 0.229 nan 8.230 nan 0.000 0.433 194 E N 0.667 120.790 120.200 -0.127 0.000 2.051 194 E HA -0.214 4.101 4.350 -0.059 0.000 0.192 194 E C 2.285 178.834 176.600 -0.085 0.000 0.991 194 E CA 1.480 57.827 56.400 -0.088 0.000 0.799 194 E CB -0.021 29.649 29.700 -0.051 0.000 0.748 194 E HN 0.196 nan 8.360 nan 0.000 0.449 195 R N -0.375 120.068 120.500 -0.096 0.000 2.152 195 R HA -0.053 4.252 4.340 -0.059 0.000 0.232 195 R C 2.459 178.719 176.300 -0.067 0.000 1.117 195 R CA 1.141 57.188 56.100 -0.089 0.000 0.981 195 R CB -0.248 29.974 30.300 -0.129 0.000 0.870 195 R HN 0.280 nan 8.270 nan 0.000 0.451 196 L N 0.074 121.238 121.223 -0.099 0.000 2.068 196 L HA -0.145 4.159 4.340 -0.059 0.000 0.204 196 L C 2.749 179.675 176.870 0.094 0.000 1.076 196 L CA 1.129 55.953 54.840 -0.026 0.000 0.753 196 L CB -0.419 41.453 42.059 -0.311 0.000 0.910 196 L HN 0.231 nan 8.230 nan 0.000 0.439 197 Q N 0.296 120.072 119.800 -0.040 0.000 2.124 197 Q HA -0.258 4.047 4.340 -0.059 0.000 0.202 197 Q C 2.323 178.408 176.000 0.141 0.000 0.977 197 Q CA 1.519 57.409 55.803 0.146 0.000 0.850 197 Q CB 0.094 28.857 28.738 0.043 0.000 0.901 197 Q HN 0.315 nan 8.270 nan 0.000 0.429 198 R N 0.091 120.619 120.500 0.047 0.000 2.081 198 R HA -0.125 4.180 4.340 -0.059 0.000 0.235 198 R C 2.192 178.492 176.300 -0.001 0.000 1.131 198 R CA 1.704 57.816 56.100 0.020 0.000 0.960 198 R CB 0.122 30.414 30.300 -0.013 0.000 0.856 198 R HN 0.078 nan 8.270 nan 0.000 0.436 199 K N -1.467 118.904 120.400 -0.048 0.000 2.044 199 K HA -0.038 4.247 4.320 -0.059 0.000 0.204 199 K C 1.312 177.757 176.600 -0.259 0.000 1.049 199 K CA 1.031 57.175 56.287 -0.239 0.000 0.945 199 K CB 0.227 32.448 32.500 -0.465 0.000 0.724 199 K HN 0.322 nan 8.250 nan 0.000 0.440 200 H N -1.034 118.185 119.070 0.249 0.000 2.755 200 H HA 0.214 4.734 4.556 -0.060 0.000 0.273 200 H C 0.922 176.492 175.328 0.403 0.000 1.055 200 H CA 0.541 56.773 56.048 0.307 0.000 1.191 200 H CB 0.946 30.878 29.762 0.283 0.000 1.536 200 H HN 0.391 nan 8.280 nan 0.000 0.529 201 G N 0.753 109.818 108.800 0.442 0.000 2.601 201 G HA2 -0.024 3.900 3.960 -0.059 0.000 0.252 201 G HA3 -0.024 3.900 3.960 -0.059 0.000 0.252 201 G C 0.425 175.680 174.900 0.591 0.000 1.294 201 G CA 0.177 45.505 45.100 0.380 0.000 0.912 201 G HN 1.028 nan 8.290 nan 0.000 0.574 202 G N -2.914 106.117 108.800 0.384 0.000 2.660 202 G HA2 0.460 4.385 3.960 -0.059 0.000 0.247 202 G HA3 0.460 4.385 3.960 -0.059 0.000 0.247 202 G C -0.497 174.655 174.900 0.420 0.000 1.328 202 G CA 0.774 46.103 45.100 0.381 0.000 0.884 202 G HN 2.505 nan 8.290 nan 0.000 0.531 203 M N -1.178 118.678 119.600 0.427 0.000 2.578 203 M HA 0.753 5.197 4.480 -0.059 0.000 0.276 203 M C -1.199 175.321 176.300 0.366 0.000 1.245 203 M CA -0.934 54.558 55.300 0.320 0.000 0.871 203 M CB 1.770 34.481 32.600 0.185 0.000 1.722 203 M HN 0.744 nan 8.290 nan 0.000 0.473 204 L N 2.628 124.003 121.223 0.253 0.000 2.292 204 L HA 0.784 5.089 4.340 -0.059 0.000 0.284 204 L C -1.010 175.995 176.870 0.224 0.000 1.065 204 L CA -0.772 54.209 54.840 0.237 0.000 0.806 204 L CB 1.367 43.516 42.059 0.151 0.000 1.175 204 L HN 0.491 nan 8.230 nan 0.000 0.431 205 V N 3.474 123.552 119.914 0.272 0.000 2.876 205 V HA 0.507 4.591 4.120 -0.059 0.000 0.312 205 V C -0.283 176.027 176.094 0.360 0.000 1.085 205 V CA -0.911 61.584 62.300 0.325 0.000 0.945 205 V CB 2.458 34.533 31.823 0.421 0.000 1.017 205 V HN 0.575 nan 8.190 nan 0.000 0.428 206 R N 2.626 123.279 120.500 0.254 0.000 2.254 206 R HA 0.364 4.669 4.340 -0.059 0.000 0.318 206 R C -0.393 175.890 176.300 -0.027 0.000 1.031 206 R CA -0.281 55.895 56.100 0.126 0.000 0.905 206 R CB 0.744 31.043 30.300 -0.001 0.000 1.050 206 R HN 0.848 nan 8.270 nan 0.000 0.456 207 N N 4.031 122.676 118.700 -0.092 0.000 2.434 207 N HA 0.216 4.921 4.740 -0.059 0.000 0.272 207 N C -1.703 173.446 175.510 -0.602 0.000 1.040 207 N CA -1.532 51.145 53.050 -0.622 0.000 0.956 207 N CB 1.367 39.600 38.487 -0.425 0.000 1.108 207 N HN 0.242 nan 8.380 nan 0.000 0.481 208 P HA -0.075 nan 4.420 nan 0.000 0.225 208 P C 0.552 177.613 177.300 -0.399 0.000 1.148 208 P CA 0.956 63.730 63.100 -0.543 0.000 0.779 208 P CB 0.254 31.621 31.700 -0.555 0.000 0.780 209 L N -1.945 119.016 121.223 -0.437 0.000 2.554 209 L HA 0.051 4.356 4.340 -0.059 0.000 0.226 209 L C 0.800 177.570 176.870 -0.167 0.000 1.137 209 L CA 0.203 54.884 54.840 -0.265 0.000 0.863 209 L CB -0.491 41.418 42.059 -0.249 0.000 0.985 209 L HN -0.154 nan 8.230 nan 0.000 0.451 210 S N 0.258 115.861 115.700 -0.161 0.000 2.576 210 S HA 0.267 4.701 4.470 -0.059 0.000 0.276 210 S C 0.462 174.998 174.600 -0.106 0.000 1.339 210 S CA -0.497 57.660 58.200 -0.072 0.000 1.039 210 S CB 0.756 63.941 63.200 -0.025 0.000 0.902 210 S HN 0.216 nan 8.310 nan 0.000 0.516 211 R N 1.520 121.980 120.500 -0.068 0.000 2.637 211 R HA 0.198 4.502 4.340 -0.059 0.000 0.269 211 R C 0.800 177.024 176.300 -0.127 0.000 1.089 211 R CA -0.630 55.406 56.100 -0.106 0.000 1.177 211 R CB 0.198 30.459 30.300 -0.064 0.000 1.091 211 R HN 0.526 nan 8.270 nan 0.000 0.540 212 N N 0.141 118.694 118.700 -0.245 0.000 2.512 212 N HA -0.100 4.604 4.740 -0.059 0.000 0.183 212 N C 1.084 176.656 175.510 0.103 0.000 1.073 212 N CA 1.049 53.914 53.050 -0.307 0.000 0.911 212 N CB 0.045 37.987 38.487 -0.908 0.000 0.964 212 N HN 0.519 nan 8.380 nan 0.000 0.447 213 S N -1.723 114.075 115.700 0.164 0.000 2.603 213 S HA 0.050 4.484 4.470 -0.059 0.000 0.220 213 S C 0.907 175.867 174.600 0.599 0.000 0.967 213 S CA -0.172 58.308 58.200 0.466 0.000 0.920 213 S CB 0.156 63.553 63.200 0.329 0.000 0.773 213 S HN 0.101 nan 8.310 nan 0.000 0.529 214 T N 0.453 115.261 114.554 0.422 0.000 2.863 214 T HA 0.313 4.627 4.350 -0.059 0.000 0.285 214 T C -0.174 174.623 174.700 0.162 0.000 1.009 214 T CA -0.673 61.655 62.100 0.381 0.000 0.989 214 T CB 1.188 70.188 68.868 0.219 0.000 1.004 214 T HN 0.292 nan 8.240 nan 0.000 0.455 215 H N 2.928 122.036 119.070 0.065 0.000 2.526 215 H HA 0.298 4.819 4.556 -0.058 0.000 0.274 215 H C 0.423 175.740 175.328 -0.019 0.000 0.999 215 H CA -0.003 55.934 56.048 -0.185 0.000 1.157 215 H CB 0.276 29.956 29.762 -0.137 0.000 1.407 215 H HN 0.754 nan 8.280 nan 0.000 0.568 216 E N 1.161 121.439 120.200 0.130 0.000 3.417 216 E HA -0.168 4.146 4.350 -0.059 0.000 0.279 216 E C -0.335 176.294 176.600 0.048 0.000 0.851 216 E CA 0.742 57.173 56.400 0.053 0.000 0.980 216 E CB 0.398 30.133 29.700 0.058 0.000 0.934 216 E HN 0.374 nan 8.360 nan 0.000 0.541 217 M N 2.436 122.030 119.600 -0.009 0.000 2.575 217 M HA 0.336 4.780 4.480 -0.059 0.000 0.284 217 M C -1.520 174.745 176.300 -0.058 0.000 1.253 217 M CA -0.703 54.644 55.300 0.078 0.000 0.861 217 M CB 1.874 34.558 32.600 0.139 0.000 1.733 217 M HN 0.355 nan 8.290 nan 0.000 0.462 218 Y N 0.282 120.709 120.300 0.212 0.000 2.335 218 Y HA 0.299 4.815 4.550 -0.057 0.000 0.338 218 Y C -0.846 175.173 175.900 0.198 0.000 0.977 218 Y CA -0.334 57.867 58.100 0.169 0.000 1.114 218 Y CB 1.200 39.672 38.460 0.019 0.000 1.182 218 Y HN 0.588 nan 8.280 nan 0.000 0.463 219 W N 7.272 128.665 121.300 0.156 0.000 2.437 219 W HA 0.571 5.193 4.660 -0.063 0.000 0.312 219 W C -1.331 175.335 176.519 0.246 0.000 1.242 219 W CA -1.454 56.003 57.345 0.187 0.000 1.340 219 W CB -0.168 29.395 29.460 0.172 0.000 1.327 219 W HN 0.373 nan 8.180 nan 0.000 0.476 220 I N 5.435 126.098 120.570 0.156 0.000 2.693 220 I HA 0.255 4.389 4.170 -0.059 0.000 0.303 220 I C 1.329 177.128 176.117 -0.530 0.000 1.025 220 I CA -0.657 60.496 61.300 -0.245 0.000 1.086 220 I CB 2.010 39.847 38.000 -0.271 0.000 1.268 220 I HN 0.454 nan 8.210 nan 0.000 0.440 221 S N 2.081 117.130 115.700 -1.085 0.000 2.395 221 S HA 0.010 4.444 4.470 -0.059 0.000 0.225 221 S C 0.744 175.055 174.600 -0.483 0.000 1.027 221 S CA 0.493 57.918 58.200 -1.291 0.000 0.965 221 S CB -0.353 61.919 63.200 -1.546 0.000 0.812 221 S HN 0.701 nan 8.310 nan 0.000 0.482 222 N N 2.630 121.131 118.700 -0.333 0.000 3.083 222 N HA 0.593 5.297 4.740 -0.059 0.000 0.260 222 N C 0.023 175.482 175.510 -0.085 0.000 1.163 222 N CA 0.253 53.201 53.050 -0.171 0.000 1.060 222 N CB 0.688 39.084 38.487 -0.151 0.000 1.345 222 N HN 0.624 nan 8.380 nan 0.000 0.515 223 G N -1.099 107.681 108.800 -0.033 0.000 2.451 223 G HA2 0.483 4.408 3.960 -0.059 0.000 0.292 223 G HA3 0.483 4.408 3.960 -0.059 0.000 0.292 223 G C -1.595 173.345 174.900 0.066 0.000 1.427 223 G CA -0.523 44.592 45.100 0.024 0.000 0.792 223 G HN 0.209 nan 8.290 nan 0.000 0.498 224 T N -1.972 112.626 114.554 0.075 0.000 2.889 224 T HA 0.922 5.237 4.350 -0.059 0.000 0.315 224 T C -0.149 174.599 174.700 0.080 0.000 1.291 224 T CA 0.947 63.099 62.100 0.086 0.000 1.028 224 T CB 1.493 70.401 68.868 0.066 0.000 1.235 224 T HN 2.618 nan 8.240 nan 0.000 0.491 225 G N 2.110 110.959 108.800 0.081 0.000 2.337 225 G HA2 0.295 4.220 3.960 -0.059 0.000 0.298 225 G HA3 0.295 4.220 3.960 -0.059 0.000 0.298 225 G C -1.708 173.229 174.900 0.062 0.000 1.335 225 G CA -0.929 44.212 45.100 0.068 0.000 0.875 225 G HN 0.855 nan 8.290 nan 0.000 0.579 226 N N 0.647 119.378 118.700 0.052 0.000 2.401 226 N HA 0.238 4.943 4.740 -0.059 0.000 0.255 226 N C 1.955 177.492 175.510 0.046 0.000 1.110 226 N CA -0.212 52.864 53.050 0.043 0.000 0.949 226 N CB 0.531 39.040 38.487 0.037 0.000 1.110 226 N HN 0.700 nan 8.380 nan 0.000 0.490 227 I N 1.508 122.100 120.570 0.037 0.000 2.361 227 I HA -0.185 3.949 4.170 -0.059 0.000 0.251 227 I C 1.210 177.350 176.117 0.038 0.000 1.133 227 I CA 0.863 62.184 61.300 0.035 0.000 1.413 227 I CB -0.179 37.819 38.000 -0.003 0.000 1.073 227 I HN 0.167 nan 8.210 nan 0.000 0.424 228 V N 2.328 122.261 119.914 0.031 0.000 2.295 228 V HA -0.269 3.816 4.120 -0.059 0.000 0.246 228 V C 2.989 179.112 176.094 0.048 0.000 1.049 228 V CA 2.485 64.807 62.300 0.036 0.000 1.024 228 V CB -0.995 30.846 31.823 0.029 0.000 0.648 228 V HN 0.740 nan 8.190 nan 0.000 0.447 229 S N 0.919 116.646 115.700 0.046 0.000 2.387 229 S HA -0.168 4.267 4.470 -0.059 0.000 0.226 229 S C 2.103 176.738 174.600 0.058 0.000 1.026 229 S CA 1.360 59.590 58.200 0.049 0.000 0.972 229 S CB -0.637 62.589 63.200 0.043 0.000 0.814 229 S HN 0.723 nan 8.310 nan 0.000 0.477 230 S N 1.602 117.341 115.700 0.065 0.000 2.406 230 S HA 0.015 4.449 4.470 -0.059 0.000 0.228 230 S C 1.820 176.473 174.600 0.088 0.000 1.020 230 S CA 0.808 59.054 58.200 0.076 0.000 0.965 230 S CB -0.896 62.358 63.200 0.089 0.000 0.798 230 S HN 0.340 nan 8.310 nan 0.000 0.488 231 V N 3.103 123.076 119.914 0.098 0.000 2.358 231 V HA -0.126 3.959 4.120 -0.059 0.000 0.246 231 V C 2.493 178.678 176.094 0.152 0.000 1.047 231 V CA 1.889 64.276 62.300 0.145 0.000 1.035 231 V CB -0.950 30.948 31.823 0.125 0.000 0.658 231 V HN 0.504 nan 8.190 nan 0.000 0.452 232 N N -0.200 118.560 118.700 0.101 0.000 2.309 232 N HA -0.062 4.643 4.740 -0.059 0.000 0.182 232 N C 1.759 177.306 175.510 0.062 0.000 1.018 232 N CA 1.270 54.370 53.050 0.084 0.000 0.876 232 N CB -0.229 38.296 38.487 0.065 0.000 0.972 232 N HN 0.462 nan 8.380 nan 0.000 0.434 233 M N -0.172 119.458 119.600 0.049 0.000 2.175 233 M HA -0.072 4.372 4.480 -0.059 0.000 0.264 233 M C 1.979 178.271 176.300 -0.013 0.000 1.063 233 M CA 0.962 56.277 55.300 0.025 0.000 1.119 233 M CB -0.225 32.392 32.600 0.029 0.000 1.377 233 M HN -0.111 nan 8.290 nan 0.000 0.415 234 V N -0.187 119.709 119.914 -0.031 0.000 2.343 234 V HA -0.224 3.860 4.120 -0.059 0.000 0.247 234 V C 2.388 178.331 176.094 -0.252 0.000 1.051 234 V CA 1.967 64.165 62.300 -0.169 0.000 1.036 234 V CB -0.786 30.900 31.823 -0.229 0.000 0.654 234 V HN 0.420 nan 8.190 nan 0.000 0.451 235 S N -0.396 115.270 115.700 -0.057 0.000 2.368 235 S HA -0.193 4.242 4.470 -0.059 0.000 0.225 235 S C 2.122 176.721 174.600 -0.002 0.000 1.030 235 S CA 1.542 59.751 58.200 0.015 0.000 0.999 235 S CB -0.304 62.979 63.200 0.138 0.000 0.844 235 S HN 0.541 nan 8.310 nan 0.000 0.459 236 R N 0.601 121.111 120.500 0.017 0.000 2.092 236 R HA 0.051 4.355 4.340 -0.059 0.000 0.231 236 R C 2.368 178.678 176.300 0.017 0.000 1.119 236 R CA 0.791 56.913 56.100 0.038 0.000 0.970 236 R CB -0.500 29.822 30.300 0.035 0.000 0.864 236 R HN 0.299 nan 8.270 nan 0.000 0.440 237 L N 1.257 122.458 121.223 -0.038 0.000 1.989 237 L HA -0.184 4.120 4.340 -0.059 0.000 0.211 237 L C 1.987 178.813 176.870 -0.073 0.000 1.071 237 L CA 1.869 56.672 54.840 -0.063 0.000 0.749 237 L CB -0.498 41.498 42.059 -0.105 0.000 0.890 237 L HN 0.274 nan 8.230 nan 0.000 0.431 238 L N -0.706 120.429 121.223 -0.146 0.000 2.141 238 L HA -0.222 4.083 4.340 -0.059 0.000 0.209 238 L C 2.632 179.565 176.870 0.104 0.000 1.094 238 L CA 0.656 55.422 54.840 -0.124 0.000 0.763 238 L CB -0.351 41.421 42.059 -0.478 0.000 0.908 238 L HN 0.285 nan 8.230 nan 0.000 0.437 239 L N -0.342 121.005 121.223 0.206 0.000 2.093 239 L HA -0.155 4.150 4.340 -0.059 0.000 0.208 239 L C 2.295 179.365 176.870 0.333 0.000 1.085 239 L CA 0.812 55.907 54.840 0.426 0.000 0.755 239 L CB -0.450 41.800 42.059 0.319 0.000 0.904 239 L HN 0.327 nan 8.230 nan 0.000 0.435 240 N N 0.275 119.078 118.700 0.172 0.000 2.244 240 N HA -0.132 4.573 4.740 -0.059 0.000 0.183 240 N C 1.733 177.323 175.510 0.133 0.000 1.016 240 N CA 1.007 54.136 53.050 0.132 0.000 0.866 240 N CB -0.128 38.400 38.487 0.069 0.000 0.980 240 N HN 0.301 nan 8.380 nan 0.000 0.430 241 R N -0.632 119.931 120.500 0.106 0.000 2.316 241 R HA 0.050 4.354 4.340 -0.059 0.000 0.202 241 R C 1.289 177.722 176.300 0.222 0.000 1.029 241 R CA 0.233 56.394 56.100 0.102 0.000 1.018 241 R CB -0.126 30.167 30.300 -0.012 0.000 0.888 241 R HN 0.157 nan 8.270 nan 0.000 0.471 242 F N 0.369 120.475 119.950 0.260 0.000 2.098 242 F HA -0.156 4.337 4.527 -0.057 0.000 0.294 242 F C 2.742 178.593 175.800 0.086 0.000 1.107 242 F CA 1.751 59.807 58.000 0.093 0.000 1.234 242 F CB -0.713 38.269 39.000 -0.031 0.000 1.002 242 F HN 0.038 nan 8.300 nan 0.000 0.472 243 T N -2.557 112.162 114.554 0.275 0.000 3.009 243 T HA 0.054 4.369 4.350 -0.059 0.000 0.258 243 T C 1.088 175.864 174.700 0.127 0.000 1.063 243 T CA 0.048 62.247 62.100 0.165 0.000 1.139 243 T CB -0.417 68.525 68.868 0.123 0.000 0.890 243 T HN -0.040 nan 8.240 nan 0.000 0.471 244 M N 3.890 123.561 119.600 0.120 0.000 2.248 244 M HA 0.088 4.532 4.480 -0.059 0.000 0.343 244 M C 0.495 176.848 176.300 0.089 0.000 1.243 244 M CA 0.055 55.404 55.300 0.081 0.000 1.025 244 M CB 0.369 33.001 32.600 0.054 0.000 1.759 244 M HN 0.371 nan 8.290 nan 0.000 0.452 245 T N 0.190 114.786 114.554 0.070 0.000 2.928 245 T HA 0.009 4.323 4.350 -0.059 0.000 0.305 245 T C 0.209 174.961 174.700 0.087 0.000 1.035 245 T CA -0.573 61.578 62.100 0.084 0.000 1.145 245 T CB 0.304 69.210 68.868 0.064 0.000 0.963 245 T HN 0.629 nan 8.240 nan 0.000 0.545 246 H N 3.032 122.121 119.070 0.032 0.000 3.094 246 H HA 0.052 4.574 4.556 -0.057 0.000 0.320 246 H C 0.181 175.508 175.328 -0.002 0.000 1.000 246 H CA 0.524 56.582 56.048 0.017 0.000 1.413 246 H CB 0.306 30.079 29.762 0.019 0.000 1.405 246 H HN 0.584 nan 8.280 nan 0.000 0.586 247 R N 4.147 124.316 120.500 -0.552 0.000 2.637 247 R HA 0.300 4.604 4.340 -0.059 0.000 0.291 247 R C 0.111 176.095 176.300 -0.526 0.000 0.963 247 R CA -1.087 54.784 56.100 -0.381 0.000 0.901 247 R CB 1.531 31.695 30.300 -0.226 0.000 1.160 247 R HN 0.633 nan 8.270 nan 0.000 0.457 248 R N 2.144 122.511 120.500 -0.222 0.000 2.643 248 R HA 0.161 4.465 4.340 -0.059 0.000 0.270 248 R C -2.243 173.979 176.300 -0.129 0.000 1.061 248 R CA -1.805 54.227 56.100 -0.114 0.000 1.107 248 R CB -0.258 30.027 30.300 -0.024 0.000 0.999 248 R HN 0.360 nan 8.270 nan 0.000 0.460 249 P HA 0.053 nan 4.420 nan 0.000 0.271 249 P C -0.540 176.718 177.300 -0.070 0.000 1.216 249 P CA 0.113 63.155 63.100 -0.096 0.000 0.776 249 P CB 0.418 32.072 31.700 -0.077 0.000 0.881 250 T N 4.181 118.691 114.554 -0.073 0.000 2.738 250 T HA 0.228 4.543 4.350 -0.059 0.000 0.293 250 T C 0.599 175.273 174.700 -0.043 0.000 0.913 250 T CA 0.094 62.163 62.100 -0.052 0.000 1.103 250 T CB -0.644 68.194 68.868 -0.050 0.000 0.880 250 T HN 0.152 nan 8.240 nan 0.000 0.526 251 I N 3.930 124.482 120.570 -0.031 0.000 2.371 251 I HA 0.218 4.352 4.170 -0.059 0.000 0.290 251 I C 0.832 176.940 176.117 -0.015 0.000 1.028 251 I CA 0.111 61.397 61.300 -0.023 0.000 1.345 251 I CB 0.706 38.696 38.000 -0.017 0.000 1.407 251 I HN 0.567 nan 8.210 nan 0.000 0.501 252 E N 5.255 125.448 120.200 -0.012 0.000 2.249 252 E HA 0.453 4.767 4.350 -0.059 0.000 0.263 252 E C -0.700 175.903 176.600 0.004 0.000 0.950 252 E CA -1.145 55.254 56.400 -0.002 0.000 0.827 252 E CB 1.546 31.248 29.700 0.002 0.000 1.220 252 E HN 0.384 nan 8.360 nan 0.000 0.411 253 K N 1.215 121.622 120.400 0.011 0.000 2.237 253 K HA 0.095 4.380 4.320 -0.059 0.000 0.270 253 K C -0.360 176.257 176.600 0.028 0.000 1.015 253 K CA -0.437 55.861 56.287 0.019 0.000 0.949 253 K CB 0.579 33.090 32.500 0.019 0.000 0.976 253 K HN 0.373 nan 8.250 nan 0.000 0.472 254 D N 0.882 121.305 120.400 0.039 0.000 2.360 254 D HA 0.055 4.660 4.640 -0.059 0.000 0.242 254 D C -0.594 175.749 176.300 0.072 0.000 1.184 254 D CA -0.462 53.571 54.000 0.054 0.000 0.930 254 D CB 0.934 41.774 40.800 0.067 0.000 1.161 254 D HN 0.024 nan 8.370 nan 0.000 0.447 255 V N 1.969 121.937 119.914 0.091 0.000 2.572 255 V HA 0.050 4.134 4.120 -0.059 0.000 0.291 255 V C 0.303 176.476 176.094 0.132 0.000 1.039 255 V CA -0.103 62.270 62.300 0.122 0.000 1.055 255 V CB 1.046 32.971 31.823 0.169 0.000 0.969 255 V HN 0.486 nan 8.190 nan 0.000 0.482 256 D N 3.449 123.918 120.400 0.116 0.000 2.359 256 D HA 0.383 4.987 4.640 -0.059 0.000 0.230 256 D C 0.579 176.954 176.300 0.125 0.000 1.118 256 D CA -0.215 53.854 54.000 0.115 0.000 0.844 256 D CB 1.027 41.877 40.800 0.084 0.000 1.059 256 D HN 0.462 nan 8.370 nan 0.000 0.493 257 L N 3.110 124.409 121.223 0.128 0.000 2.607 257 L HA 0.338 4.643 4.340 -0.059 0.000 0.228 257 L C 1.507 178.426 176.870 0.080 0.000 1.123 257 L CA 0.076 54.989 54.840 0.122 0.000 0.890 257 L CB -0.649 41.499 42.059 0.147 0.000 1.103 257 L HN 0.728 nan 8.230 nan 0.000 0.468 258 G N 0.776 109.599 108.800 0.038 0.000 2.569 258 G HA2 -0.100 3.824 3.960 -0.059 0.000 0.259 258 G HA3 -0.100 3.824 3.960 -0.059 0.000 0.259 258 G C -0.315 174.439 174.900 -0.244 0.000 1.263 258 G CA -0.137 44.916 45.100 -0.079 0.000 0.928 258 G HN 0.630 nan 8.290 nan 0.000 0.572 259 A N -1.950 120.806 122.820 -0.106 0.000 2.588 259 A HA 1.207 5.492 4.320 -0.059 0.000 0.290 259 A C 0.911 178.619 177.584 0.206 0.000 1.136 259 A CA 1.202 53.221 52.037 -0.030 0.000 0.681 259 A CB 1.019 19.906 19.000 -0.187 0.000 1.282 259 A HN 3.275 nan 8.150 nan 0.000 0.421 260 G N -1.059 107.896 108.800 0.258 0.000 2.661 260 G HA2 0.487 4.411 3.960 -0.059 0.000 0.685 260 G HA3 0.487 4.411 3.960 -0.059 0.000 0.685 260 G C -0.082 174.956 174.900 0.230 0.000 1.298 260 G CA 0.376 45.650 45.100 0.290 0.000 0.855 260 G HN 2.454 nan 8.290 nan 0.000 0.560 261 T N -1.676 112.914 114.554 0.060 0.000 2.910 261 T HA 0.890 5.205 4.350 -0.059 0.000 0.279 261 T C 0.337 174.876 174.700 -0.269 0.000 0.989 261 T CA -0.555 61.393 62.100 -0.253 0.000 0.968 261 T CB 2.116 70.821 68.868 -0.273 0.000 1.135 261 T HN 0.852 nan 8.240 nan 0.000 0.562 262 R N -1.206 119.076 120.500 -0.363 0.000 2.855 262 R HA 0.584 4.889 4.340 -0.059 0.000 0.266 262 R C 0.470 176.647 176.300 -0.205 0.000 1.034 262 R CA -0.662 55.265 56.100 -0.288 0.000 0.944 262 R CB 0.552 30.611 30.300 -0.402 0.000 1.219 262 R HN 0.997 nan 8.270 nan 0.000 0.474 263 H N 0.000 118.987 119.070 -0.139 0.000 2.539 263 H HA 0.000 4.521 4.556 -0.059 0.000 0.296 263 H CA 0.000 55.985 56.048 -0.104 0.000 1.023 263 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 263 H HN 0.000 nan 8.280 nan 0.000 0.496