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 1ryp_1_D DATA FIRST_RESID 3 DATA SEQUENCE GYDRALSIFS PDGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTRITPS KVSKIDSHVV LSFSGLNADS RILIEKARVE AQSHRLTLED DATA SEQUENCE PVTVEYLTRY VAGVQQRYTQ SGGVRPFGVS TLIAGFDPRD DEPKLYQTEP DATA SEQUENCE SGIYSSWSAQ TIGRNSKTVR EFLEKNYDRK EPPATVEECV KLTVRSLLEV DATA SEQUENCE VQTGAKNIEI TVVKPDSDIV ALSSEEINQY VTQIEQEKQE Q 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 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.940 174.900 0.067 0.000 0.946 3 G CA 0.000 45.128 45.100 0.047 0.000 0.502 4 Y N 3.953 124.239 120.300 -0.023 0.000 2.637 4 Y HA 0.422 4.972 4.550 0.000 0.000 0.350 4 Y C 0.252 176.131 175.900 -0.035 0.000 1.069 4 Y CA -0.345 57.740 58.100 -0.026 0.000 1.397 4 Y CB 0.818 39.263 38.460 -0.025 0.000 1.163 4 Y HN 0.237 nan 8.280 nan 0.000 0.527 5 D N 4.565 124.674 120.400 -0.486 0.000 2.760 5 D HA 0.072 4.712 4.640 0.000 0.000 0.314 5 D C -0.019 176.017 176.300 -0.439 0.000 1.464 5 D CA -0.389 53.380 54.000 -0.385 0.000 0.797 5 D CB -0.078 40.605 40.800 -0.194 0.000 1.149 5 D HN 0.324 nan 8.370 nan 0.000 0.455 6 R N 0.929 120.993 120.500 -0.727 0.000 2.570 6 R HA 0.352 4.692 4.340 0.000 0.000 0.277 6 R C -0.159 175.980 176.300 -0.268 0.000 1.039 6 R CA -0.011 55.833 56.100 -0.426 0.000 1.065 6 R CB 0.844 30.913 30.300 -0.386 0.000 0.964 6 R HN 0.244 nan 8.270 nan 0.000 0.428 7 A N 6.214 128.936 122.820 -0.164 0.000 2.475 7 A HA 0.123 4.443 4.320 0.000 0.000 0.293 7 A C 1.312 178.839 177.584 -0.094 0.000 1.252 7 A CA -0.137 51.826 52.037 -0.124 0.000 0.920 7 A CB -0.027 18.913 19.000 -0.099 0.000 1.125 7 A HN 0.843 nan 8.150 nan 0.000 0.528 8 L N 1.724 122.896 121.223 -0.085 0.000 2.249 8 L HA 0.048 4.388 4.340 0.000 0.000 0.207 8 L C 0.784 177.615 176.870 -0.064 0.000 1.090 8 L CA 0.562 55.377 54.840 -0.041 0.000 0.802 8 L CB 0.032 42.088 42.059 -0.004 0.000 0.947 8 L HN 0.542 nan 8.230 nan 0.000 0.453 9 S N 1.550 117.186 115.700 -0.107 0.000 2.420 9 S HA 0.602 5.072 4.470 0.000 0.000 0.313 9 S C -0.207 174.252 174.600 -0.235 0.000 1.079 9 S CA -0.482 57.621 58.200 -0.162 0.000 1.104 9 S CB 0.714 63.819 63.200 -0.159 0.000 0.969 9 S HN 0.182 nan 8.310 nan 0.000 0.471 10 I N -1.403 119.005 120.570 -0.271 0.000 3.095 10 I HA 0.699 4.869 4.170 0.000 0.000 0.310 10 I C -1.321 174.564 176.117 -0.386 0.000 1.196 10 I CA -1.440 59.676 61.300 -0.306 0.000 0.985 10 I CB 1.266 39.180 38.000 -0.143 0.000 1.250 10 I HN 0.213 nan 8.210 nan 0.000 0.446 11 F N 2.123 121.989 119.950 -0.141 0.000 2.412 11 F HA 0.463 4.990 4.527 0.000 0.000 0.348 11 F C 1.100 176.772 175.800 -0.214 0.000 1.102 11 F CA -0.000 57.896 58.000 -0.173 0.000 1.196 11 F CB 1.354 40.288 39.000 -0.110 0.000 1.144 11 F HN 0.628 nan 8.300 nan 0.000 0.541 12 S N 2.499 118.114 115.700 -0.142 0.000 2.690 12 S HA 0.462 4.932 4.470 0.000 0.000 0.291 12 S C -1.983 172.579 174.600 -0.064 0.000 1.138 12 S CA -1.401 56.668 58.200 -0.219 0.000 1.013 12 S CB 1.608 64.418 63.200 -0.650 0.000 1.053 12 S HN 0.351 nan 8.310 nan 0.000 0.539 13 P HA -0.222 nan 4.420 nan 0.000 0.222 13 P C 0.691 177.993 177.300 0.004 0.000 1.154 13 P CA 1.826 64.926 63.100 0.000 0.000 0.874 13 P CB -0.145 31.566 31.700 0.019 0.000 0.787 14 D N -2.996 117.411 120.400 0.012 0.000 2.339 14 D HA 0.094 4.734 4.640 0.000 0.000 0.217 14 D C 1.142 177.506 176.300 0.107 0.000 1.050 14 D CA 0.738 54.757 54.000 0.031 0.000 0.856 14 D CB -0.377 40.417 40.800 -0.009 0.000 0.922 14 D HN 0.265 nan 8.370 nan 0.000 0.518 15 G N 0.722 109.586 108.800 0.108 0.000 2.132 15 G HA2 -0.211 3.749 3.960 0.000 0.000 0.228 15 G HA3 -0.211 3.749 3.960 0.000 0.000 0.228 15 G C -0.219 174.858 174.900 0.295 0.000 1.000 15 G CA -0.259 44.932 45.100 0.153 0.000 0.693 15 G HN 0.561 nan 8.290 nan 0.000 0.515 16 H N -1.108 117.971 119.070 0.015 0.000 2.573 16 H HA 0.588 5.144 4.556 0.000 0.000 0.351 16 H C -0.094 175.104 175.328 -0.216 0.000 1.163 16 H CA -0.749 55.277 56.048 -0.036 0.000 1.205 16 H CB 1.883 31.651 29.762 0.010 0.000 1.605 16 H HN 0.115 nan 8.280 nan 0.000 0.525 17 I N 3.394 123.881 120.570 -0.138 0.000 2.388 17 I HA -0.021 4.149 4.170 0.000 0.000 0.281 17 I C 0.370 176.382 176.117 -0.175 0.000 1.046 17 I CA -0.378 60.754 61.300 -0.280 0.000 1.187 17 I CB 0.470 38.282 38.000 -0.314 0.000 1.351 17 I HN 0.488 nan 8.210 nan 0.000 0.472 18 F N 2.739 122.527 119.950 -0.270 0.000 2.063 18 F HA -0.248 4.279 4.527 0.000 0.000 0.298 18 F C 2.506 177.840 175.800 -0.777 0.000 1.109 18 F CA 1.400 59.009 58.000 -0.652 0.000 1.212 18 F CB -0.700 37.849 39.000 -0.751 0.000 0.973 18 F HN 0.501 nan 8.300 nan 0.000 0.480 19 Q N 0.216 119.872 119.800 -0.239 0.000 2.152 19 Q HA -0.165 4.176 4.340 0.000 0.000 0.206 19 Q C 2.556 178.528 176.000 -0.048 0.000 0.985 19 Q CA 1.605 57.339 55.803 -0.114 0.000 0.863 19 Q CB -1.064 27.646 28.738 -0.047 0.000 0.904 19 Q HN 0.344 nan 8.270 nan 0.000 0.422 20 V N 0.401 120.277 119.914 -0.064 0.000 2.379 20 V HA -0.194 3.926 4.120 0.000 0.000 0.245 20 V C 2.138 178.253 176.094 0.035 0.000 1.044 20 V CA 1.716 64.011 62.300 -0.009 0.000 1.036 20 V CB -0.429 31.373 31.823 -0.034 0.000 0.664 20 V HN 0.279 nan 8.190 nan 0.000 0.453 21 E N -0.702 119.514 120.200 0.026 0.000 2.150 21 E HA -0.175 4.175 4.350 0.000 0.000 0.193 21 E C 2.103 178.855 176.600 0.254 0.000 0.985 21 E CA 1.209 57.685 56.400 0.128 0.000 0.814 21 E CB -0.095 29.720 29.700 0.191 0.000 0.752 21 E HN 0.662 nan 8.360 nan 0.000 0.466 22 Y N -0.481 119.876 120.300 0.095 0.000 2.395 22 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 22 Y C 2.077 178.005 175.900 0.046 0.000 1.123 22 Y CA 0.488 58.620 58.100 0.054 0.000 1.227 22 Y CB -0.998 37.488 38.460 0.044 0.000 1.012 22 Y HN 0.078 nan 8.280 nan 0.000 0.552 23 A N 0.178 123.115 122.820 0.195 0.000 1.902 23 A HA -0.136 4.184 4.320 0.000 0.000 0.217 23 A C 2.380 180.032 177.584 0.113 0.000 1.181 23 A CA 1.196 53.310 52.037 0.128 0.000 0.623 23 A CB -1.053 18.006 19.000 0.098 0.000 0.818 23 A HN 0.424 nan 8.150 nan 0.000 0.443 24 L N -0.477 120.814 121.223 0.114 0.000 2.079 24 L HA -0.191 4.149 4.340 0.000 0.000 0.210 24 L C 2.570 179.489 176.870 0.082 0.000 1.081 24 L CA 1.289 56.184 54.840 0.091 0.000 0.752 24 L CB -0.414 41.700 42.059 0.092 0.000 0.896 24 L HN 0.371 nan 8.230 nan 0.000 0.433 25 E N -0.138 120.122 120.200 0.100 0.000 2.204 25 E HA -0.191 4.159 4.350 0.000 0.000 0.195 25 E C 2.183 178.810 176.600 0.045 0.000 0.990 25 E CA 1.230 57.669 56.400 0.064 0.000 0.821 25 E CB -0.133 29.599 29.700 0.054 0.000 0.750 25 E HN 0.498 nan 8.360 nan 0.000 0.477 26 A N 0.766 123.623 122.820 0.061 0.000 1.929 26 A HA -0.088 4.232 4.320 0.000 0.000 0.216 26 A C 2.566 180.182 177.584 0.054 0.000 1.176 26 A CA 1.042 53.111 52.037 0.054 0.000 0.628 26 A CB -0.414 18.626 19.000 0.067 0.000 0.816 26 A HN 0.131 nan 8.150 nan 0.000 0.444 27 V N 0.455 120.405 119.914 0.060 0.000 2.358 27 V HA -0.254 3.866 4.120 0.000 0.000 0.246 27 V C 2.261 178.367 176.094 0.021 0.000 1.047 27 V CA 2.168 64.498 62.300 0.051 0.000 1.035 27 V CB -0.720 31.132 31.823 0.049 0.000 0.658 27 V HN 0.524 nan 8.190 nan 0.000 0.452 28 K N 0.038 120.449 120.400 0.018 0.000 2.360 28 K HA -0.196 4.124 4.320 0.000 0.000 0.201 28 K C 2.209 178.807 176.600 -0.004 0.000 1.046 28 K CA 1.187 57.476 56.287 0.003 0.000 0.940 28 K CB -0.182 32.323 32.500 0.009 0.000 0.748 28 K HN 0.388 nan 8.250 nan 0.000 0.465 29 R N 0.959 121.461 120.500 0.002 0.000 2.290 29 R HA 0.030 4.370 4.340 0.000 0.000 0.197 29 R C 0.562 176.858 176.300 -0.007 0.000 0.913 29 R CA 0.096 56.194 56.100 -0.003 0.000 1.040 29 R CB 0.351 30.652 30.300 0.002 0.000 0.992 29 R HN 0.057 nan 8.270 nan 0.000 0.500 30 G N 0.648 109.444 108.800 -0.006 0.000 2.537 30 G HA2 0.170 4.130 3.960 0.000 0.000 0.273 30 G HA3 0.170 4.130 3.960 0.000 0.000 0.273 30 G C -0.333 174.528 174.900 -0.064 0.000 1.189 30 G CA -0.236 44.851 45.100 -0.022 0.000 0.881 30 G HN 0.313 nan 8.290 nan 0.000 0.535 31 T N -2.273 112.224 114.554 -0.096 0.000 2.937 31 T HA 0.094 4.444 4.350 0.000 0.000 0.316 31 T C 0.709 175.325 174.700 -0.140 0.000 1.079 31 T CA -0.519 61.512 62.100 -0.115 0.000 1.131 31 T CB 0.523 69.311 68.868 -0.134 0.000 1.000 31 T HN 0.661 nan 8.240 nan 0.000 0.549 32 C N 2.933 122.163 119.300 -0.117 0.000 2.644 32 C HA 0.650 5.110 4.460 0.000 0.000 0.417 32 C C 0.616 175.521 174.990 -0.142 0.000 1.304 32 C CA 0.161 59.108 59.018 -0.118 0.000 2.035 32 C CB -1.614 26.070 27.740 -0.094 0.000 2.673 32 C HN 1.188 nan 8.230 nan 0.000 0.602 33 A N 4.878 127.611 122.820 -0.144 0.000 2.414 33 A HA 0.780 5.101 4.320 0.000 0.000 0.306 33 A C -0.908 176.601 177.584 -0.125 0.000 1.054 33 A CA -0.444 51.505 52.037 -0.147 0.000 0.724 33 A CB 1.595 20.490 19.000 -0.176 0.000 1.267 33 A HN 1.607 nan 8.150 nan 0.000 0.418 34 V N 0.863 120.714 119.914 -0.105 0.000 2.925 34 V HA 0.940 5.060 4.120 0.000 0.000 0.311 34 V C -0.157 175.890 176.094 -0.078 0.000 1.104 34 V CA 0.416 62.659 62.300 -0.094 0.000 0.954 34 V CB 2.293 34.076 31.823 -0.067 0.000 1.022 34 V HN 1.750 nan 8.190 nan 0.000 0.427 35 G N 3.613 112.366 108.800 -0.079 0.000 2.701 35 G HA2 0.693 4.653 3.960 0.000 0.000 0.300 35 G HA3 0.693 4.653 3.960 0.000 0.000 0.300 35 G C -1.332 173.534 174.900 -0.057 0.000 1.410 35 G CA -0.003 45.064 45.100 -0.055 0.000 1.014 35 G HN 1.653 nan 8.290 nan 0.000 0.509 36 V N -0.417 119.481 119.914 -0.026 0.000 2.841 36 V HA 0.897 5.017 4.120 0.000 0.000 0.310 36 V C -0.679 175.440 176.094 0.042 0.000 1.090 36 V CA -1.299 60.984 62.300 -0.028 0.000 0.930 36 V CB 1.906 33.759 31.823 0.050 0.000 1.014 36 V HN 1.012 nan 8.190 nan 0.000 0.425 37 K N 3.237 123.676 120.400 0.065 0.000 2.207 37 K HA 0.868 5.189 4.320 0.000 0.000 0.255 37 K C 0.186 176.923 176.600 0.228 0.000 0.941 37 K CA -0.171 56.186 56.287 0.117 0.000 0.825 37 K CB 2.180 34.702 32.500 0.037 0.000 1.119 37 K HN 1.028 nan 8.250 nan 0.000 0.430 38 G N 1.320 110.220 108.800 0.166 0.000 2.574 38 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 38 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 38 G C 0.138 175.116 174.900 0.131 0.000 1.422 38 G CA -0.554 44.634 45.100 0.147 0.000 1.051 38 G HN 0.744 nan 8.290 nan 0.000 0.560 39 K N -0.186 120.280 120.400 0.109 0.000 2.262 39 K HA 0.029 4.350 4.320 0.000 0.000 0.200 39 K C 0.491 177.181 176.600 0.149 0.000 1.049 39 K CA 0.999 57.347 56.287 0.103 0.000 0.979 39 K CB -0.028 32.512 32.500 0.067 0.000 0.773 39 K HN 0.622 nan 8.250 nan 0.000 0.474 40 N N 0.153 118.962 118.700 0.182 0.000 2.595 40 N HA 0.086 4.826 4.740 0.000 0.000 0.291 40 N C -0.800 174.912 175.510 0.337 0.000 1.706 40 N CA -0.342 52.854 53.050 0.243 0.000 0.867 40 N CB -0.154 38.400 38.487 0.112 0.000 1.414 40 N HN 0.207 nan 8.380 nan 0.000 0.492 41 C N -2.222 117.329 119.300 0.418 0.000 3.197 41 C HA 0.730 5.190 4.460 0.000 0.000 0.343 41 C C -1.676 173.447 174.990 0.222 0.000 1.291 41 C CA -0.597 58.670 59.018 0.415 0.000 1.191 41 C CB 1.249 29.125 27.740 0.228 0.000 1.444 41 C HN -0.012 nan 8.230 nan 0.000 0.468 42 V N 1.458 121.472 119.914 0.165 0.000 2.686 42 V HA 0.762 4.882 4.120 0.000 0.000 0.306 42 V C -0.500 175.634 176.094 0.068 0.000 1.065 42 V CA -0.374 61.961 62.300 0.057 0.000 0.894 42 V CB 1.771 33.571 31.823 -0.039 0.000 1.004 42 V HN 0.966 nan 8.190 nan 0.000 0.424 43 V N 5.494 125.434 119.914 0.044 0.000 2.555 43 V HA 0.561 4.681 4.120 0.000 0.000 0.302 43 V C -0.462 175.630 176.094 -0.002 0.000 1.038 43 V CA -0.610 61.703 62.300 0.022 0.000 0.887 43 V CB 1.971 33.800 31.823 0.010 0.000 0.991 43 V HN 0.632 nan 8.190 nan 0.000 0.434 44 L N 3.969 125.184 121.223 -0.013 0.000 2.325 44 L HA 0.779 5.119 4.340 0.000 0.000 0.281 44 L C 0.503 177.345 176.870 -0.047 0.000 1.004 44 L CA -0.265 54.557 54.840 -0.030 0.000 0.823 44 L CB 1.784 43.830 42.059 -0.023 0.000 1.236 44 L HN 0.811 nan 8.230 nan 0.000 0.415 45 G N 2.017 110.781 108.800 -0.060 0.000 2.420 45 G HA2 0.645 4.605 3.960 0.000 0.000 0.331 45 G HA3 0.645 4.605 3.960 0.000 0.000 0.331 45 G C -1.195 173.652 174.900 -0.088 0.000 1.168 45 G CA -0.261 44.796 45.100 -0.072 0.000 0.936 45 G HN 0.627 nan 8.290 nan 0.000 0.479 46 C N 0.673 119.918 119.300 -0.092 0.000 2.783 46 C HA 0.592 5.052 4.460 0.000 0.000 0.312 46 C C -0.057 174.873 174.990 -0.101 0.000 1.182 46 C CA -1.005 57.944 59.018 -0.115 0.000 1.432 46 C CB 1.513 29.171 27.740 -0.136 0.000 1.933 46 C HN 0.962 nan 8.230 nan 0.000 0.473 47 E N 1.547 121.683 120.200 -0.107 0.000 2.277 47 E HA 0.564 4.914 4.350 0.000 0.000 0.274 47 E C -0.736 175.813 176.600 -0.085 0.000 1.022 47 E CA -0.543 55.805 56.400 -0.087 0.000 0.853 47 E CB 0.961 30.613 29.700 -0.081 0.000 1.086 47 E HN 0.531 nan 8.360 nan 0.000 0.397 48 R N 2.148 122.610 120.500 -0.064 0.000 2.221 48 R HA 0.178 4.518 4.340 0.000 0.000 0.327 48 R C 0.076 176.349 176.300 -0.046 0.000 1.033 48 R CA -0.711 55.357 56.100 -0.054 0.000 0.887 48 R CB 0.969 31.246 30.300 -0.039 0.000 1.057 48 R HN 0.510 nan 8.270 nan 0.000 0.455 49 R N 1.979 122.452 120.500 -0.045 0.000 2.549 49 R HA -0.103 4.237 4.340 0.000 0.000 0.336 49 R C -0.170 176.116 176.300 -0.024 0.000 0.891 49 R CA 0.656 56.736 56.100 -0.033 0.000 1.102 49 R CB 0.366 30.652 30.300 -0.023 0.000 0.899 49 R HN 0.514 nan 8.270 nan 0.000 0.407 50 S N 2.344 118.029 115.700 -0.024 0.000 2.582 50 S HA 0.032 4.503 4.470 0.000 0.000 0.234 50 S C 1.029 175.620 174.600 -0.015 0.000 0.961 50 S CA -0.157 58.031 58.200 -0.019 0.000 0.953 50 S CB 0.507 63.694 63.200 -0.021 0.000 0.800 50 S HN 0.722 nan 8.310 nan 0.000 0.471 51 T N 2.077 116.622 114.554 -0.014 0.000 2.788 51 T HA 0.054 4.404 4.350 0.000 0.000 0.268 51 T C 0.314 175.009 174.700 -0.008 0.000 1.044 51 T CA 0.963 63.057 62.100 -0.011 0.000 1.139 51 T CB 0.049 68.912 68.868 -0.009 0.000 0.867 51 T HN 0.160 nan 8.240 nan 0.000 0.454 52 L N 0.504 121.722 121.223 -0.007 0.000 2.409 52 L HA 0.639 4.979 4.340 0.000 0.000 0.262 52 L C -0.413 176.453 176.870 -0.006 0.000 0.992 52 L CA -0.877 53.960 54.840 -0.005 0.000 0.817 52 L CB 2.089 44.147 42.059 -0.003 0.000 1.350 52 L HN -0.092 nan 8.230 nan 0.000 0.411 53 K N 2.820 123.217 120.400 -0.005 0.000 2.498 53 K HA 0.610 4.930 4.320 0.000 0.000 0.254 53 K C -1.059 175.539 176.600 -0.003 0.000 0.933 53 K CA -0.507 55.777 56.287 -0.005 0.000 0.806 53 K CB 2.346 34.842 32.500 -0.006 0.000 1.301 53 K HN 0.434 nan 8.250 nan 0.000 0.432 54 L N 2.193 123.415 121.223 -0.002 0.000 0.972 54 L HA -0.035 4.305 4.340 0.000 0.000 0.500 54 L C -1.012 175.858 176.870 0.000 0.000 0.802 54 L CA 0.454 55.294 54.840 -0.001 0.000 1.730 54 L CB -0.788 41.270 42.059 -0.001 0.000 1.349 54 L HN 0.718 nan 8.230 nan 0.000 0.340 55 Q N 0.398 120.198 119.800 0.000 0.000 2.354 55 Q HA 0.246 4.586 4.340 0.000 0.000 0.244 55 Q C -0.226 175.776 176.000 0.002 0.000 0.969 55 Q CA -0.039 55.765 55.803 0.002 0.000 0.885 55 Q CB 0.973 29.712 28.738 0.001 0.000 1.241 55 Q HN 0.192 nan 8.270 nan 0.000 0.461 56 D N 1.137 121.539 120.400 0.004 0.000 2.479 56 D HA 0.044 4.684 4.640 0.000 0.000 0.218 56 D C 0.639 176.942 176.300 0.005 0.000 1.131 56 D CA -0.181 53.822 54.000 0.004 0.000 0.916 56 D CB 0.778 41.581 40.800 0.005 0.000 1.022 56 D HN 0.563 nan 8.370 nan 0.000 0.515 57 T N 1.611 116.168 114.554 0.004 0.000 2.897 57 T HA -0.198 4.152 4.350 0.000 0.000 0.271 57 T C 1.777 176.480 174.700 0.006 0.000 1.084 57 T CA 0.844 62.947 62.100 0.004 0.000 1.123 57 T CB 0.000 68.870 68.868 0.002 0.000 0.865 57 T HN 0.358 nan 8.240 nan 0.000 0.496 58 R N 1.112 121.615 120.500 0.007 0.000 2.073 58 R HA 0.051 4.391 4.340 0.000 0.000 0.234 58 R C 2.732 179.037 176.300 0.009 0.000 1.134 58 R CA 1.879 57.984 56.100 0.008 0.000 0.952 58 R CB -0.646 29.658 30.300 0.007 0.000 0.850 58 R HN 0.641 nan 8.270 nan 0.000 0.433 59 I N -2.135 118.441 120.570 0.009 0.000 2.729 59 I HA 0.116 4.286 4.170 0.000 0.000 0.256 59 I C 0.368 176.493 176.117 0.014 0.000 1.115 59 I CA 0.044 61.350 61.300 0.011 0.000 1.446 59 I CB -0.662 37.344 38.000 0.010 0.000 1.176 59 I HN -0.205 nan 8.210 nan 0.000 0.446 60 T N 5.916 120.478 114.554 0.014 0.000 2.723 60 T HA 0.005 4.355 4.350 0.000 0.000 0.260 60 T C -2.121 172.593 174.700 0.025 0.000 1.019 60 T CA -0.297 61.814 62.100 0.018 0.000 1.155 60 T CB -0.610 68.267 68.868 0.016 0.000 1.024 60 T HN 0.375 nan 8.240 nan 0.000 0.491 61 P HA 0.023 nan 4.420 nan 0.000 0.258 61 P C 0.093 177.426 177.300 0.055 0.000 1.172 61 P CA -0.102 63.025 63.100 0.045 0.000 0.762 61 P CB 0.124 31.857 31.700 0.054 0.000 0.764 62 S N 2.406 118.135 115.700 0.048 0.000 2.579 62 S HA 0.107 4.577 4.470 0.000 0.000 0.275 62 S C 1.169 175.812 174.600 0.072 0.000 1.345 62 S CA -0.499 57.726 58.200 0.042 0.000 1.031 62 S CB 1.243 64.461 63.200 0.030 0.000 0.892 62 S HN 0.314 nan 8.310 nan 0.000 0.529 63 K N 0.565 120.984 120.400 0.032 0.000 2.305 63 K HA 0.206 4.526 4.320 0.000 0.000 0.199 63 K C -0.167 176.458 176.600 0.041 0.000 1.047 63 K CA 0.363 56.654 56.287 0.007 0.000 0.976 63 K CB -0.007 32.414 32.500 -0.133 0.000 0.765 63 K HN 0.573 nan 8.250 nan 0.000 0.474 64 V N 1.028 120.961 119.914 0.031 0.000 2.398 64 V HA 0.339 4.459 4.120 0.000 0.000 0.286 64 V C -0.659 175.465 176.094 0.051 0.000 1.026 64 V CA -0.753 61.569 62.300 0.037 0.000 0.868 64 V CB 1.693 33.521 31.823 0.008 0.000 0.982 64 V HN 0.015 nan 8.190 nan 0.000 0.443 65 S N 3.943 119.677 115.700 0.057 0.000 2.500 65 S HA 0.469 4.940 4.470 0.000 0.000 0.301 65 S C -0.415 174.194 174.600 0.015 0.000 1.092 65 S CA -0.873 57.349 58.200 0.037 0.000 1.030 65 S CB 1.512 64.735 63.200 0.039 0.000 1.031 65 S HN 0.644 nan 8.310 nan 0.000 0.483 66 K N 2.504 122.909 120.400 0.009 0.000 2.383 66 K HA 0.215 4.535 4.320 0.000 0.000 0.286 66 K C 0.441 177.031 176.600 -0.017 0.000 1.051 66 K CA -0.245 56.040 56.287 -0.003 0.000 0.974 66 K CB 0.310 32.813 32.500 0.006 0.000 0.968 66 K HN 0.454 nan 8.250 nan 0.000 0.475 67 I N 1.478 122.022 120.570 -0.043 0.000 2.852 67 I HA 0.024 4.194 4.170 0.000 0.000 0.264 67 I C 0.681 176.766 176.117 -0.053 0.000 1.179 67 I CA 0.955 62.224 61.300 -0.051 0.000 1.480 67 I CB -0.520 37.438 38.000 -0.070 0.000 1.111 67 I HN 0.663 nan 8.210 nan 0.000 0.441 68 D N -1.363 118.992 120.400 -0.075 0.000 2.692 68 D HA 0.112 4.752 4.640 0.000 0.000 0.303 68 D C 0.850 177.156 176.300 0.009 0.000 1.278 68 D CA 0.361 54.346 54.000 -0.024 0.000 0.852 68 D CB 1.203 41.991 40.800 -0.020 0.000 1.375 68 D HN -0.098 nan 8.370 nan 0.000 0.453 69 S N -0.370 115.400 115.700 0.117 0.000 2.465 69 S HA -0.203 4.267 4.470 0.000 0.000 0.241 69 S C 1.301 176.003 174.600 0.170 0.000 1.000 69 S CA 1.644 59.921 58.200 0.130 0.000 0.964 69 S CB -0.548 62.731 63.200 0.131 0.000 0.763 69 S HN 0.634 nan 8.310 nan 0.000 0.512 70 H N -0.930 118.171 119.070 0.051 0.000 2.923 70 H HA 0.583 5.139 4.556 0.000 0.000 0.268 70 H C -0.417 174.973 175.328 0.104 0.000 1.148 70 H CA -0.345 55.756 56.048 0.088 0.000 1.146 70 H CB -0.182 29.635 29.762 0.091 0.000 1.607 70 H HN 0.297 nan 8.280 nan 0.000 0.566 71 V N 2.012 121.725 119.914 -0.336 0.000 2.760 71 V HA 0.452 4.572 4.120 0.000 0.000 0.309 71 V C -0.079 175.948 176.094 -0.112 0.000 1.077 71 V CA -0.872 61.284 62.300 -0.240 0.000 0.910 71 V CB 2.169 33.768 31.823 -0.372 0.000 1.008 71 V HN 0.269 nan 8.190 nan 0.000 0.424 72 V N 2.471 122.357 119.914 -0.047 0.000 3.074 72 V HA 0.858 4.979 4.120 0.000 0.000 0.314 72 V C -0.921 175.169 176.094 -0.007 0.000 1.117 72 V CA -1.007 61.283 62.300 -0.017 0.000 1.014 72 V CB 2.177 34.005 31.823 0.009 0.000 1.057 72 V HN 0.842 nan 8.190 nan 0.000 0.438 73 L N 2.400 123.629 121.223 0.010 0.000 2.436 73 L HA 0.887 5.227 4.340 0.000 0.000 0.268 73 L C -0.232 176.682 176.870 0.074 0.000 0.974 73 L CA -0.000 54.857 54.840 0.029 0.000 0.826 73 L CB 2.187 44.252 42.059 0.011 0.000 1.291 73 L HN 1.129 nan 8.230 nan 0.000 0.406 74 S N 2.711 118.457 115.700 0.078 0.000 2.671 74 S HA 0.895 5.366 4.470 0.000 0.000 0.299 74 S C -0.723 173.968 174.600 0.152 0.000 1.116 74 S CA -0.613 57.639 58.200 0.086 0.000 0.912 74 S CB 2.035 65.219 63.200 -0.027 0.000 1.130 74 S HN 0.732 nan 8.310 nan 0.000 0.501 75 F N -2.019 117.902 119.950 -0.049 0.000 2.831 75 F HA 0.879 5.406 4.527 0.000 0.000 0.318 75 F C -1.350 174.423 175.800 -0.046 0.000 1.174 75 F CA -0.938 57.031 58.000 -0.052 0.000 0.918 75 F CB 1.114 40.083 39.000 -0.052 0.000 1.364 75 F HN 0.570 nan 8.300 nan 0.000 0.475 76 S N 0.163 115.841 115.700 -0.037 0.000 2.619 76 S HA 0.854 5.325 4.470 0.000 0.000 0.280 76 S C -0.260 174.452 174.600 0.186 0.000 1.150 76 S CA -0.148 57.992 58.200 -0.102 0.000 0.978 76 S CB 1.178 64.323 63.200 -0.092 0.000 1.041 76 S HN 1.719 nan 8.310 nan 0.000 0.485 77 G N 1.620 110.552 108.800 0.220 0.000 2.291 77 G HA2 0.109 4.069 3.960 0.000 0.000 0.249 77 G HA3 0.109 4.069 3.960 0.000 0.000 0.249 77 G C -1.823 173.232 174.900 0.259 0.000 1.340 77 G CA -1.133 44.101 45.100 0.223 0.000 1.017 77 G HN 0.655 nan 8.290 nan 0.000 0.470 78 L N 2.082 123.407 121.223 0.170 0.000 2.433 78 L HA 0.178 4.518 4.340 0.000 0.000 0.275 78 L C 1.747 178.672 176.870 0.091 0.000 1.128 78 L CA -0.136 54.774 54.840 0.115 0.000 0.875 78 L CB 0.302 42.398 42.059 0.062 0.000 1.171 78 L HN 0.647 nan 8.230 nan 0.000 0.463 79 N N 2.703 121.494 118.700 0.152 0.000 2.061 79 N HA -0.239 4.502 4.740 0.000 0.000 0.193 79 N C 1.843 177.308 175.510 -0.074 0.000 1.030 79 N CA 1.303 54.415 53.050 0.103 0.000 0.856 79 N CB 0.052 38.639 38.487 0.165 0.000 1.023 79 N HN 0.829 nan 8.380 nan 0.000 0.424 80 A N 1.441 124.247 122.820 -0.023 0.000 1.902 80 A HA -0.186 4.134 4.320 0.000 0.000 0.217 80 A C 1.673 179.225 177.584 -0.054 0.000 1.181 80 A CA 1.728 53.745 52.037 -0.033 0.000 0.623 80 A CB -0.352 18.644 19.000 -0.006 0.000 0.818 80 A HN 0.156 nan 8.150 nan 0.000 0.443 81 D N -0.119 120.257 120.400 -0.040 0.000 2.144 81 D HA -0.116 4.525 4.640 0.000 0.000 0.200 81 D C 2.483 178.719 176.300 -0.107 0.000 0.978 81 D CA 1.641 55.660 54.000 0.033 0.000 0.833 81 D CB -0.330 40.547 40.800 0.127 0.000 0.961 81 D HN 0.582 nan 8.370 nan 0.000 0.470 82 S N 0.658 116.140 115.700 -0.363 0.000 2.370 82 S HA -0.210 4.260 4.470 0.000 0.000 0.226 82 S C 1.943 176.299 174.600 -0.406 0.000 1.033 82 S CA 0.759 58.571 58.200 -0.648 0.000 1.011 82 S CB -0.332 61.917 63.200 -1.585 0.000 0.852 82 S HN 0.181 nan 8.310 nan 0.000 0.457 83 R N 0.325 120.661 120.500 -0.272 0.000 2.105 83 R HA -0.038 4.302 4.340 0.000 0.000 0.239 83 R C 2.133 178.369 176.300 -0.107 0.000 1.135 83 R CA 1.609 57.619 56.100 -0.151 0.000 0.967 83 R CB -0.710 29.539 30.300 -0.086 0.000 0.861 83 R HN 0.419 nan 8.270 nan 0.000 0.442 84 I N 0.861 121.385 120.570 -0.078 0.000 2.179 84 I HA -0.239 3.931 4.170 0.000 0.000 0.242 84 I C 2.283 178.321 176.117 -0.131 0.000 1.088 84 I CA 1.326 62.609 61.300 -0.027 0.000 1.357 84 I CB -0.446 37.632 38.000 0.130 0.000 1.051 84 I HN 0.100 nan 8.210 nan 0.000 0.409 85 L N -0.497 120.541 121.223 -0.308 0.000 2.046 85 L HA -0.213 4.127 4.340 0.000 0.000 0.208 85 L C 2.504 179.248 176.870 -0.210 0.000 1.077 85 L CA 1.423 56.022 54.840 -0.402 0.000 0.747 85 L CB -0.542 41.182 42.059 -0.559 0.000 0.896 85 L HN 0.191 nan 8.230 nan 0.000 0.432 86 I N -0.150 120.311 120.570 -0.182 0.000 2.179 86 I HA -0.290 3.880 4.170 0.000 0.000 0.242 86 I C 2.632 178.716 176.117 -0.055 0.000 1.088 86 I CA 1.313 62.549 61.300 -0.107 0.000 1.357 86 I CB -0.213 37.724 38.000 -0.105 0.000 1.051 86 I HN 0.275 nan 8.210 nan 0.000 0.409 87 E N 1.649 121.821 120.200 -0.047 0.000 2.077 87 E HA -0.220 4.130 4.350 0.000 0.000 0.193 87 E C 2.060 178.673 176.600 0.020 0.000 0.989 87 E CA 1.594 57.988 56.400 -0.010 0.000 0.800 87 E CB -0.038 29.661 29.700 -0.003 0.000 0.746 87 E HN 0.288 nan 8.360 nan 0.000 0.452 88 K N -0.031 120.390 120.400 0.035 0.000 2.057 88 K HA -0.089 4.231 4.320 0.000 0.000 0.207 88 K C 2.205 178.921 176.600 0.194 0.000 1.049 88 K CA 1.089 57.454 56.287 0.130 0.000 0.931 88 K CB -0.239 32.343 32.500 0.135 0.000 0.714 88 K HN 0.209 nan 8.250 nan 0.000 0.440 89 A N 1.877 124.779 122.820 0.137 0.000 1.877 89 A HA -0.183 4.137 4.320 0.000 0.000 0.216 89 A C 2.111 179.699 177.584 0.007 0.000 1.186 89 A CA 1.359 53.460 52.037 0.108 0.000 0.620 89 A CB -0.426 18.597 19.000 0.039 0.000 0.822 89 A HN 0.221 nan 8.150 nan 0.000 0.443 90 R N -0.779 119.721 120.500 0.001 0.000 2.096 90 R HA -0.074 4.266 4.340 0.000 0.000 0.235 90 R C 1.992 178.284 176.300 -0.013 0.000 1.127 90 R CA 1.380 57.474 56.100 -0.010 0.000 0.968 90 R CB -0.533 29.763 30.300 -0.005 0.000 0.861 90 R HN 0.392 nan 8.270 nan 0.000 0.440 91 V N 0.952 120.862 119.914 -0.006 0.000 2.358 91 V HA -0.207 3.913 4.120 0.000 0.000 0.246 91 V C 2.213 178.276 176.094 -0.053 0.000 1.047 91 V CA 1.951 64.244 62.300 -0.012 0.000 1.035 91 V CB -0.351 31.479 31.823 0.012 0.000 0.658 91 V HN 0.266 nan 8.190 nan 0.000 0.452 92 E N 0.751 120.870 120.200 -0.134 0.000 2.204 92 E HA -0.129 4.221 4.350 0.000 0.000 0.194 92 E C 2.036 178.564 176.600 -0.120 0.000 0.989 92 E CA 1.425 57.666 56.400 -0.265 0.000 0.824 92 E CB -0.352 28.846 29.700 -0.836 0.000 0.756 92 E HN 0.520 nan 8.360 nan 0.000 0.477 93 A N 0.329 123.104 122.820 -0.075 0.000 1.898 93 A HA -0.165 4.155 4.320 0.000 0.000 0.216 93 A C 2.095 179.691 177.584 0.020 0.000 1.181 93 A CA 1.422 53.446 52.037 -0.021 0.000 0.620 93 A CB -0.434 18.554 19.000 -0.020 0.000 0.819 93 A HN 0.208 nan 8.150 nan 0.000 0.442 94 Q N -0.417 119.387 119.800 0.007 0.000 2.172 94 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 94 Q C 2.354 178.361 176.000 0.012 0.000 0.964 94 Q CA 1.482 57.294 55.803 0.015 0.000 0.855 94 Q CB -0.689 28.053 28.738 0.008 0.000 0.918 94 Q HN 0.634 nan 8.270 nan 0.000 0.444 95 S N -0.079 115.621 115.700 -0.000 0.000 2.402 95 S HA -0.166 4.305 4.470 0.000 0.000 0.229 95 S C 1.850 176.446 174.600 -0.007 0.000 1.021 95 S CA 0.873 59.067 58.200 -0.010 0.000 0.974 95 S CB -0.144 63.041 63.200 -0.025 0.000 0.800 95 S HN 0.457 nan 8.310 nan 0.000 0.484 96 H N 1.165 120.180 119.070 -0.092 0.000 2.363 96 H HA 0.105 4.661 4.556 0.000 0.000 0.301 96 H C 2.289 177.555 175.328 -0.103 0.000 1.074 96 H CA 1.449 57.416 56.048 -0.134 0.000 1.354 96 H CB -0.065 29.576 29.762 -0.202 0.000 1.397 96 H HN 0.399 nan 8.280 nan 0.000 0.516 97 R N -0.180 120.373 120.500 0.088 0.000 2.081 97 R HA -0.130 4.210 4.340 0.000 0.000 0.235 97 R C 2.477 178.763 176.300 -0.024 0.000 1.131 97 R CA 1.231 57.354 56.100 0.039 0.000 0.960 97 R CB -0.227 30.099 30.300 0.042 0.000 0.856 97 R HN 0.182 nan 8.270 nan 0.000 0.436 98 L N 0.606 121.812 121.223 -0.029 0.000 2.093 98 L HA -0.130 4.210 4.340 0.000 0.000 0.208 98 L C 2.312 179.142 176.870 -0.066 0.000 1.085 98 L CA 2.162 56.979 54.840 -0.039 0.000 0.755 98 L CB -0.462 41.581 42.059 -0.027 0.000 0.904 98 L HN 0.305 nan 8.230 nan 0.000 0.435 99 T N -4.773 109.718 114.554 -0.106 0.000 3.010 99 T HA 0.041 4.391 4.350 0.000 0.000 0.252 99 T C 1.581 176.176 174.700 -0.175 0.000 1.047 99 T CA 0.309 62.332 62.100 -0.128 0.000 1.140 99 T CB -0.153 68.638 68.868 -0.128 0.000 0.885 99 T HN 0.110 nan 8.240 nan 0.000 0.464 100 L N 0.834 121.890 121.223 -0.277 0.000 2.585 100 L HA 0.379 4.720 4.340 0.000 0.000 0.226 100 L C 0.782 177.555 176.870 -0.161 0.000 1.113 100 L CA 0.854 55.521 54.840 -0.288 0.000 0.876 100 L CB -1.146 40.570 42.059 -0.572 0.000 1.072 100 L HN 0.483 nan 8.230 nan 0.000 0.468 101 E N 0.712 120.844 120.200 -0.113 0.000 2.637 101 E HA -0.233 4.118 4.350 0.000 0.000 0.265 101 E C -0.328 176.251 176.600 -0.036 0.000 1.073 101 E CA 0.630 56.995 56.400 -0.058 0.000 0.778 101 E CB -0.824 28.846 29.700 -0.051 0.000 1.362 101 E HN 0.340 nan 8.360 nan 0.000 0.413 102 D N -0.874 119.519 120.400 -0.012 0.000 2.836 102 D HA 0.206 4.846 4.640 0.000 0.000 0.215 102 D C -2.715 173.647 176.300 0.103 0.000 1.255 102 D CA -1.460 52.552 54.000 0.020 0.000 0.822 102 D CB 1.607 42.418 40.800 0.019 0.000 1.656 102 D HN -0.260 nan 8.370 nan 0.000 0.511 103 P HA 0.116 nan 4.420 nan 0.000 0.272 103 P C 0.117 177.381 177.300 -0.060 0.000 1.240 103 P CA -0.529 62.585 63.100 0.023 0.000 0.791 103 P CB 0.423 32.064 31.700 -0.098 0.000 0.978 104 V N -0.991 118.821 119.914 -0.170 0.000 2.872 104 V HA 0.219 4.339 4.120 0.000 0.000 0.307 104 V C 0.818 176.906 176.094 -0.011 0.000 1.072 104 V CA -0.154 61.896 62.300 -0.416 0.000 1.148 104 V CB -0.774 30.876 31.823 -0.287 0.000 0.954 104 V HN 0.761 nan 8.190 nan 0.000 0.490 105 T N 1.020 115.544 114.554 -0.049 0.000 2.816 105 T HA 0.403 4.753 4.350 0.000 0.000 0.282 105 T C 1.052 175.785 174.700 0.054 0.000 0.993 105 T CA -0.085 62.055 62.100 0.066 0.000 0.994 105 T CB 1.340 70.248 68.868 0.067 0.000 1.025 105 T HN 0.532 nan 8.240 nan 0.000 0.529 106 V N 0.510 120.450 119.914 0.043 0.000 2.548 106 V HA -0.062 4.059 4.120 0.000 0.000 0.249 106 V C 2.849 178.783 176.094 -0.268 0.000 1.055 106 V CA 1.603 63.874 62.300 -0.047 0.000 1.065 106 V CB -0.963 30.884 31.823 0.040 0.000 0.681 106 V HN 0.966 nan 8.190 nan 0.000 0.462 107 E N -0.033 119.990 120.200 -0.296 0.000 2.072 107 E HA -0.243 4.107 4.350 0.000 0.000 0.191 107 E C 2.148 178.570 176.600 -0.296 0.000 0.985 107 E CA 1.468 57.552 56.400 -0.526 0.000 0.801 107 E CB -0.176 29.434 29.700 -0.150 0.000 0.750 107 E HN 0.692 nan 8.360 nan 0.000 0.452 108 Y N 1.230 121.408 120.300 -0.203 0.000 2.114 108 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 108 Y C 2.328 178.124 175.900 -0.174 0.000 1.143 108 Y CA 1.555 59.562 58.100 -0.156 0.000 1.135 108 Y CB -0.406 37.967 38.460 -0.145 0.000 0.980 108 Y HN 0.052 nan 8.280 nan 0.000 0.499 109 L N -0.242 120.948 121.223 -0.056 0.000 2.079 109 L HA -0.215 4.125 4.340 0.000 0.000 0.210 109 L C 1.924 178.676 176.870 -0.196 0.000 1.081 109 L CA 2.528 57.319 54.840 -0.083 0.000 0.752 109 L CB -1.216 40.809 42.059 -0.056 0.000 0.896 109 L HN 0.374 nan 8.230 nan 0.000 0.433 110 T N -0.514 113.846 114.554 -0.323 0.000 2.701 110 T HA -0.217 4.133 4.350 0.000 0.000 0.263 110 T C 1.894 176.212 174.700 -0.636 0.000 1.040 110 T CA 1.528 63.384 62.100 -0.406 0.000 1.147 110 T CB -0.216 68.360 68.868 -0.487 0.000 0.865 110 T HN 0.330 nan 8.240 nan 0.000 0.426 111 R N -0.336 119.675 120.500 -0.815 0.000 2.127 111 R HA -0.170 4.171 4.340 0.000 0.000 0.238 111 R C 2.244 178.208 176.300 -0.560 0.000 1.134 111 R CA 1.342 56.880 56.100 -0.937 0.000 0.975 111 R CB -0.425 29.511 30.300 -0.606 0.000 0.865 111 R HN 0.488 nan 8.270 nan 0.000 0.447 112 Y N 0.315 120.273 120.300 -0.571 0.000 2.130 112 Y HA -0.148 4.402 4.550 0.000 0.000 0.287 112 Y C 2.008 177.733 175.900 -0.291 0.000 1.124 112 Y CA 1.679 59.535 58.100 -0.407 0.000 1.118 112 Y CB -0.466 37.774 38.460 -0.368 0.000 0.994 112 Y HN -0.146 nan 8.280 nan 0.000 0.497 113 V N 0.789 120.492 119.914 -0.352 0.000 2.332 113 V HA -0.352 3.768 4.120 0.000 0.000 0.248 113 V C 2.694 178.557 176.094 -0.385 0.000 1.055 113 V CA 1.954 64.019 62.300 -0.392 0.000 1.038 113 V CB -1.721 29.957 31.823 -0.242 0.000 0.651 113 V HN 0.572 nan 8.190 nan 0.000 0.450 114 A N 0.532 123.148 122.820 -0.340 0.000 1.902 114 A HA -0.101 4.220 4.320 0.000 0.000 0.217 114 A C 2.439 179.911 177.584 -0.188 0.000 1.181 114 A CA 1.961 53.864 52.037 -0.222 0.000 0.623 114 A CB -1.254 17.611 19.000 -0.224 0.000 0.818 114 A HN 0.538 nan 8.150 nan 0.000 0.443 115 G N -0.547 108.092 108.800 -0.268 0.000 2.440 115 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 115 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 115 G C 1.509 176.307 174.900 -0.170 0.000 1.154 115 G CA 1.271 46.256 45.100 -0.191 0.000 0.767 115 G HN 0.326 nan 8.290 nan 0.000 0.552 116 V N 0.455 120.186 119.914 -0.307 0.000 2.343 116 V HA -0.250 3.870 4.120 0.000 0.000 0.247 116 V C 2.903 179.024 176.094 0.044 0.000 1.051 116 V CA 2.220 64.419 62.300 -0.169 0.000 1.036 116 V CB -0.620 30.980 31.823 -0.372 0.000 0.654 116 V HN 0.432 nan 8.190 nan 0.000 0.451 117 Q N -0.639 119.112 119.800 -0.081 0.000 2.096 117 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 117 Q C 2.446 178.545 176.000 0.165 0.000 0.982 117 Q CA 1.775 57.623 55.803 0.076 0.000 0.850 117 Q CB -0.284 28.436 28.738 -0.031 0.000 0.901 117 Q HN 0.565 nan 8.270 nan 0.000 0.422 118 Q N 1.160 121.010 119.800 0.083 0.000 2.079 118 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 118 Q C 1.930 177.986 176.000 0.093 0.000 0.974 118 Q CA 1.374 57.223 55.803 0.077 0.000 0.840 118 Q CB -0.072 28.692 28.738 0.045 0.000 0.898 118 Q HN 0.264 nan 8.270 nan 0.000 0.430 119 R N -0.826 119.743 120.500 0.114 0.000 2.105 119 R HA -0.168 4.172 4.340 0.000 0.000 0.239 119 R C 1.784 178.132 176.300 0.080 0.000 1.135 119 R CA 1.510 57.660 56.100 0.082 0.000 0.967 119 R CB -0.176 30.174 30.300 0.082 0.000 0.861 119 R HN 0.275 nan 8.270 nan 0.000 0.442 120 Y N -0.467 119.850 120.300 0.028 0.000 2.632 120 Y HA -0.090 4.460 4.550 0.000 0.000 0.301 120 Y C 2.171 178.041 175.900 -0.051 0.000 1.172 120 Y CA 1.318 59.405 58.100 -0.023 0.000 1.328 120 Y CB 0.064 38.486 38.460 -0.062 0.000 1.016 120 Y HN 0.205 nan 8.280 nan 0.000 0.529 121 T N -3.095 111.507 114.554 0.080 0.000 3.022 121 T HA -0.007 4.343 4.350 0.000 0.000 0.250 121 T C 0.958 175.616 174.700 -0.070 0.000 1.060 121 T CA 0.264 62.362 62.100 -0.004 0.000 1.013 121 T CB -0.025 68.840 68.868 -0.006 0.000 0.982 121 T HN 0.474 nan 8.240 nan 0.000 0.508 122 Q N 0.551 120.314 119.800 -0.062 0.000 2.139 122 Q HA 0.517 4.857 4.340 0.000 0.000 0.301 122 Q C -0.955 174.991 176.000 -0.090 0.000 0.874 122 Q CA -0.592 55.159 55.803 -0.087 0.000 1.116 122 Q CB 0.765 29.460 28.738 -0.072 0.000 1.278 122 Q HN 0.174 nan 8.270 nan 0.000 0.426 123 S N -0.019 115.612 115.700 -0.115 0.000 2.536 123 S HA 0.760 5.231 4.470 0.000 0.000 0.298 123 S C 0.009 174.519 174.600 -0.151 0.000 1.083 123 S CA -0.491 57.624 58.200 -0.142 0.000 0.995 123 S CB 1.702 64.776 63.200 -0.210 0.000 1.058 123 S HN 0.500 nan 8.310 nan 0.000 0.488 124 G N -0.046 108.666 108.800 -0.147 0.000 2.483 124 G HA2 0.455 4.415 3.960 0.000 0.000 0.248 124 G HA3 0.455 4.415 3.960 0.000 0.000 0.248 124 G C 1.051 175.844 174.900 -0.177 0.000 1.248 124 G CA 0.141 45.141 45.100 -0.167 0.000 0.838 124 G HN 1.489 nan 8.290 nan 0.000 0.566 125 G N -0.820 107.852 108.800 -0.213 0.000 2.168 125 G HA2 -0.011 3.950 3.960 0.000 0.000 0.263 125 G HA3 -0.011 3.950 3.960 0.000 0.000 0.263 125 G C 0.351 175.280 174.900 0.048 0.000 0.977 125 G CA 1.066 46.092 45.100 -0.124 0.000 0.659 125 G HN 2.057 nan 8.290 nan 0.000 0.533 126 V N -2.763 117.128 119.914 -0.039 0.000 3.040 126 V HA 0.970 5.090 4.120 0.000 0.000 0.312 126 V C -0.024 176.064 176.094 -0.010 0.000 1.115 126 V CA -0.913 61.370 62.300 -0.028 0.000 0.998 126 V CB 1.759 33.488 31.823 -0.158 0.000 1.042 126 V HN 0.892 nan 8.190 nan 0.000 0.433 127 R N 1.736 122.241 120.500 0.008 0.000 2.668 127 R HA 0.821 5.161 4.340 0.000 0.000 0.279 127 R C -2.873 173.406 176.300 -0.035 0.000 0.976 127 R CA -1.839 54.258 56.100 -0.005 0.000 0.978 127 R CB 1.089 31.389 30.300 0.000 0.000 1.133 127 R HN 0.488 nan 8.270 nan 0.000 0.484 128 P HA -0.014 nan 4.420 nan 0.000 0.271 128 P C -1.005 176.212 177.300 -0.137 0.000 1.244 128 P CA -0.043 63.043 63.100 -0.024 0.000 0.793 128 P CB 0.285 32.006 31.700 0.036 0.000 0.984 129 F N -0.115 119.798 119.950 -0.061 0.000 2.427 129 F HA 0.336 4.863 4.527 0.000 0.000 0.352 129 F C 1.670 177.445 175.800 -0.042 0.000 1.100 129 F CA 0.323 58.258 58.000 -0.108 0.000 1.191 129 F CB 0.239 39.123 39.000 -0.193 0.000 1.128 129 F HN 0.240 nan 8.300 nan 0.000 0.533 130 G N 3.262 112.140 108.800 0.130 0.000 3.717 130 G HA2 0.464 4.424 3.960 0.000 0.000 0.258 130 G HA3 0.464 4.424 3.960 0.000 0.000 0.258 130 G C -0.950 174.020 174.900 0.117 0.000 1.088 130 G CA -0.115 45.048 45.100 0.106 0.000 1.737 130 G HN 0.427 nan 8.290 nan 0.000 0.648 131 V N -0.312 119.674 119.914 0.121 0.000 2.932 131 V HA 0.629 4.749 4.120 0.000 0.000 0.307 131 V C -0.394 175.744 176.094 0.073 0.000 1.147 131 V CA -0.793 61.569 62.300 0.103 0.000 0.951 131 V CB 2.250 34.077 31.823 0.006 0.000 1.031 131 V HN 0.277 nan 8.190 nan 0.000 0.426 132 S N 1.672 117.427 115.700 0.092 0.000 2.542 132 S HA 0.878 5.348 4.470 0.000 0.000 0.293 132 S C -0.280 174.363 174.600 0.071 0.000 1.089 132 S CA -0.492 57.739 58.200 0.050 0.000 0.961 132 S CB 2.087 65.300 63.200 0.023 0.000 1.062 132 S HN 1.069 nan 8.310 nan 0.000 0.483 133 T N 0.366 114.942 114.554 0.037 0.000 2.916 133 T HA 0.762 5.112 4.350 0.000 0.000 0.292 133 T C -1.090 173.623 174.700 0.023 0.000 1.055 133 T CA -0.826 61.305 62.100 0.052 0.000 1.009 133 T CB 0.769 69.648 68.868 0.018 0.000 1.118 133 T HN 0.400 nan 8.240 nan 0.000 0.497 134 L N 2.058 123.295 121.223 0.023 0.000 2.343 134 L HA 0.580 4.920 4.340 0.000 0.000 0.278 134 L C -0.901 175.991 176.870 0.036 0.000 0.996 134 L CA -0.936 53.910 54.840 0.011 0.000 0.831 134 L CB 1.506 43.546 42.059 -0.032 0.000 1.232 134 L HN 0.625 nan 8.230 nan 0.000 0.413 135 I N 3.194 123.807 120.570 0.071 0.000 2.389 135 I HA 0.711 4.881 4.170 0.000 0.000 0.288 135 I C -0.092 176.076 176.117 0.086 0.000 0.999 135 I CA -0.298 61.036 61.300 0.057 0.000 1.129 135 I CB 1.950 39.968 38.000 0.030 0.000 1.288 135 I HN 0.626 nan 8.210 nan 0.000 0.444 136 A N 4.335 127.177 122.820 0.037 0.000 2.498 136 A HA 1.025 5.345 4.320 0.000 0.000 0.298 136 A C -0.314 177.264 177.584 -0.010 0.000 1.075 136 A CA -0.216 51.833 52.037 0.019 0.000 0.714 136 A CB 1.999 21.000 19.000 0.000 0.000 1.299 136 A HN 0.932 nan 8.150 nan 0.000 0.407 137 G N -0.761 108.001 108.800 -0.065 0.000 2.344 137 G HA2 0.511 4.471 3.960 0.000 0.000 0.282 137 G HA3 0.511 4.471 3.960 0.000 0.000 0.282 137 G C -1.930 172.884 174.900 -0.144 0.000 1.281 137 G CA -0.602 44.500 45.100 0.004 0.000 0.877 137 G HN 0.838 nan 8.290 nan 0.000 0.494 138 F N 0.994 121.032 119.950 0.147 0.000 2.547 138 F HA 0.478 5.005 4.527 0.000 0.000 0.316 138 F C -0.209 175.710 175.800 0.198 0.000 1.121 138 F CA -0.645 57.445 58.000 0.150 0.000 0.911 138 F CB 2.195 41.264 39.000 0.113 0.000 1.179 138 F HN 0.248 nan 8.300 nan 0.000 0.443 139 D N 3.461 124.036 120.400 0.292 0.000 2.378 139 D HA 0.129 4.769 4.640 0.000 0.000 0.238 139 D C -2.330 174.045 176.300 0.125 0.000 1.180 139 D CA -0.965 53.153 54.000 0.197 0.000 0.895 139 D CB 0.294 41.177 40.800 0.138 0.000 1.192 139 D HN 0.120 nan 8.370 nan 0.000 0.438 140 P HA 0.098 nan 4.420 nan 0.000 0.268 140 P C -0.076 177.220 177.300 -0.008 0.000 1.204 140 P CA 0.195 63.248 63.100 -0.077 0.000 0.768 140 P CB 0.457 32.082 31.700 -0.126 0.000 0.842 141 R N -1.271 119.221 120.500 -0.014 0.000 4.000 141 R HA -0.217 4.123 4.340 0.000 0.000 0.348 141 R C 0.164 176.482 176.300 0.030 0.000 1.204 141 R CA 0.999 57.100 56.100 0.000 0.000 0.987 141 R CB -1.723 28.575 30.300 -0.005 0.000 1.446 141 R HN 0.538 nan 8.270 nan 0.000 0.555 142 D N -0.352 120.089 120.400 0.069 0.000 2.340 142 D HA 0.227 4.867 4.640 0.000 0.000 0.243 142 D C 0.365 176.760 176.300 0.158 0.000 0.988 142 D CA -0.546 53.520 54.000 0.109 0.000 0.959 142 D CB 1.253 42.134 40.800 0.134 0.000 1.226 142 D HN 0.105 nan 8.370 nan 0.000 0.509 143 D N -0.809 119.698 120.400 0.180 0.000 2.500 143 D HA 0.050 4.690 4.640 0.000 0.000 0.218 143 D C 0.108 176.657 176.300 0.414 0.000 1.140 143 D CA -0.214 53.918 54.000 0.219 0.000 0.830 143 D CB -0.122 40.727 40.800 0.082 0.000 1.055 143 D HN 0.318 nan 8.370 nan 0.000 0.512 144 E N 2.543 122.926 120.200 0.305 0.000 2.257 144 E HA 0.133 4.483 4.350 0.000 0.000 0.278 144 E C -2.092 174.569 176.600 0.102 0.000 1.049 144 E CA -1.993 54.530 56.400 0.205 0.000 0.876 144 E CB 0.885 30.654 29.700 0.116 0.000 1.035 144 E HN 0.049 nan 8.360 nan 0.000 0.419 145 P HA 0.079 nan 4.420 nan 0.000 0.272 145 P C -1.067 176.041 177.300 -0.320 0.000 1.223 145 P CA -0.052 62.696 63.100 -0.587 0.000 0.784 145 P CB 0.863 32.381 31.700 -0.303 0.000 0.923 146 K N 1.757 121.942 120.400 -0.359 0.000 2.375 146 K HA 0.663 4.983 4.320 0.000 0.000 0.249 146 K C -0.871 175.708 176.600 -0.035 0.000 0.942 146 K CA -0.919 55.316 56.287 -0.086 0.000 0.806 146 K CB 2.258 34.809 32.500 0.085 0.000 1.227 146 K HN 0.411 nan 8.250 nan 0.000 0.430 147 L N 2.165 123.386 121.223 -0.002 0.000 2.543 147 L HA 0.464 4.804 4.340 0.000 0.000 0.265 147 L C -2.035 174.852 176.870 0.028 0.000 0.945 147 L CA -0.401 54.471 54.840 0.053 0.000 0.869 147 L CB 1.342 43.401 42.059 -0.000 0.000 1.294 147 L HN 0.573 nan 8.230 nan 0.000 0.405 148 Y N 2.264 122.634 120.300 0.117 0.000 2.605 148 Y HA 0.726 5.276 4.550 0.000 0.000 0.343 148 Y C -0.521 175.481 175.900 0.171 0.000 1.036 148 Y CA -0.549 57.678 58.100 0.211 0.000 1.065 148 Y CB 1.998 40.565 38.460 0.179 0.000 1.288 148 Y HN 0.584 nan 8.280 nan 0.000 0.481 149 Q N 1.354 121.390 119.800 0.394 0.000 2.331 149 Q HA 0.526 4.866 4.340 0.000 0.000 0.272 149 Q C -1.500 174.641 176.000 0.235 0.000 1.062 149 Q CA -0.706 55.196 55.803 0.165 0.000 0.806 149 Q CB 2.428 31.097 28.738 -0.115 0.000 1.312 149 Q HN 0.873 nan 8.270 nan 0.000 0.431 150 T N 0.168 114.804 114.554 0.136 0.000 2.908 150 T HA 0.703 5.053 4.350 0.000 0.000 0.290 150 T C -0.540 174.205 174.700 0.075 0.000 1.034 150 T CA -0.679 61.504 62.100 0.137 0.000 1.010 150 T CB 1.867 70.772 68.868 0.061 0.000 1.068 150 T HN 0.666 nan 8.240 nan 0.000 0.481 151 E N 1.339 121.589 120.200 0.083 0.000 2.378 151 E HA 0.470 4.820 4.350 0.000 0.000 0.265 151 E C -2.479 174.157 176.600 0.060 0.000 0.932 151 E CA -2.570 53.866 56.400 0.060 0.000 0.795 151 E CB 1.439 31.176 29.700 0.063 0.000 1.296 151 E HN 0.214 nan 8.360 nan 0.000 0.438 152 P HA -0.278 nan 4.420 nan 0.000 0.218 152 P C 1.347 178.693 177.300 0.076 0.000 1.150 152 P CA 2.291 65.441 63.100 0.082 0.000 0.841 152 P CB 0.033 31.784 31.700 0.085 0.000 0.784 153 S N -2.380 113.356 115.700 0.060 0.000 2.474 153 S HA 0.086 4.556 4.470 0.000 0.000 0.235 153 S C 1.731 176.368 174.600 0.061 0.000 0.997 153 S CA 0.876 59.105 58.200 0.048 0.000 0.949 153 S CB -1.208 62.014 63.200 0.037 0.000 0.766 153 S HN 0.317 nan 8.310 nan 0.000 0.517 154 G N 0.201 109.044 108.800 0.073 0.000 2.159 154 G HA2 -0.202 3.759 3.960 0.000 0.000 0.227 154 G HA3 -0.202 3.759 3.960 0.000 0.000 0.227 154 G C -0.128 174.863 174.900 0.152 0.000 0.986 154 G CA -0.046 45.103 45.100 0.081 0.000 0.651 154 G HN 0.505 nan 8.290 nan 0.000 0.523 155 I N 1.379 122.035 120.570 0.142 0.000 2.519 155 I HA 0.638 4.808 4.170 0.000 0.000 0.287 155 I C 0.334 176.600 176.117 0.248 0.000 1.047 155 I CA -0.795 60.596 61.300 0.152 0.000 1.381 155 I CB 0.577 38.629 38.000 0.087 0.000 1.417 155 I HN 0.344 nan 8.210 nan 0.000 0.540 156 Y N 3.958 124.315 120.300 0.094 0.000 2.571 156 Y HA 0.856 5.406 4.550 0.000 0.000 0.341 156 Y C -0.886 175.136 175.900 0.203 0.000 1.076 156 Y CA -1.253 56.939 58.100 0.154 0.000 1.029 156 Y CB 1.168 39.696 38.460 0.113 0.000 1.308 156 Y HN 0.581 nan 8.280 nan 0.000 0.461 157 S N 0.179 116.057 115.700 0.296 0.000 2.615 157 S HA 0.701 5.171 4.470 0.000 0.000 0.268 157 S C -1.322 173.339 174.600 0.101 0.000 1.146 157 S CA -0.627 57.635 58.200 0.104 0.000 0.818 157 S CB 0.853 64.000 63.200 -0.088 0.000 1.111 157 S HN 1.415 nan 8.310 nan 0.000 0.465 158 S N -0.347 115.122 115.700 -0.385 0.000 2.617 158 S HA 0.834 5.304 4.470 0.000 0.000 0.283 158 S C -1.468 172.792 174.600 -0.567 0.000 1.189 158 S CA -0.648 57.170 58.200 -0.637 0.000 1.036 158 S CB 0.120 62.687 63.200 -1.055 0.000 1.014 158 S HN 0.748 nan 8.310 nan 0.000 0.522 159 W N 0.020 121.142 121.300 -0.296 0.000 2.936 159 W HA 0.520 5.180 4.660 0.000 0.000 0.338 159 W C 0.962 177.344 176.519 -0.229 0.000 1.121 159 W CA -0.807 56.409 57.345 -0.214 0.000 1.209 159 W CB 1.677 31.035 29.460 -0.170 0.000 1.420 159 W HN 0.672 nan 8.180 nan 0.000 0.516 160 S N 1.166 116.829 115.700 -0.061 0.000 2.406 160 S HA 0.335 4.805 4.470 0.000 0.000 0.228 160 S C 0.431 174.779 174.600 -0.420 0.000 1.020 160 S CA 1.004 59.079 58.200 -0.209 0.000 0.965 160 S CB 0.010 63.077 63.200 -0.223 0.000 0.798 160 S HN 0.504 nan 8.310 nan 0.000 0.488 161 A N 0.437 123.079 122.820 -0.298 0.000 2.594 161 A HA 0.751 5.071 4.320 0.000 0.000 0.296 161 A C -1.231 176.309 177.584 -0.073 0.000 1.061 161 A CA -0.602 51.276 52.037 -0.266 0.000 0.689 161 A CB 1.600 20.310 19.000 -0.484 0.000 1.280 161 A HN 0.080 nan 8.150 nan 0.000 0.406 162 Q N -0.071 119.644 119.800 -0.141 0.000 2.633 162 Q HA 0.770 5.110 4.340 0.000 0.000 0.289 162 Q C -1.124 174.721 176.000 -0.259 0.000 0.940 162 Q CA 0.186 55.808 55.803 -0.301 0.000 0.785 162 Q CB 1.968 30.288 28.738 -0.697 0.000 1.467 162 Q HN 1.423 nan 8.270 nan 0.000 0.401 163 T N 1.615 115.993 114.554 -0.294 0.000 2.894 163 T HA 0.846 5.196 4.350 0.000 0.000 0.309 163 T C -1.408 173.158 174.700 -0.223 0.000 1.208 163 T CA -0.282 61.697 62.100 -0.202 0.000 1.016 163 T CB 0.646 69.439 68.868 -0.124 0.000 1.192 163 T HN 0.697 nan 8.240 nan 0.000 0.491 164 I N 0.023 120.491 120.570 -0.170 0.000 3.095 164 I HA 0.936 5.106 4.170 0.000 0.000 0.310 164 I C 0.285 176.338 176.117 -0.108 0.000 1.196 164 I CA -0.797 60.417 61.300 -0.142 0.000 0.985 164 I CB 1.789 39.709 38.000 -0.133 0.000 1.250 164 I HN 1.136 nan 8.210 nan 0.000 0.446 165 G N 2.638 111.391 108.800 -0.078 0.000 2.549 165 G HA2 -0.057 3.904 3.960 0.000 0.000 0.404 165 G HA3 -0.057 3.904 3.960 0.000 0.000 0.404 165 G C -0.612 174.255 174.900 -0.055 0.000 1.292 165 G CA -0.428 44.631 45.100 -0.067 0.000 0.935 165 G HN 1.249 nan 8.290 nan 0.000 0.512 166 R N 0.223 120.693 120.500 -0.050 0.000 2.522 166 R HA 0.396 4.736 4.340 0.000 0.000 0.284 166 R C 0.760 177.034 176.300 -0.044 0.000 1.032 166 R CA 0.822 56.898 56.100 -0.040 0.000 1.049 166 R CB -0.329 29.949 30.300 -0.037 0.000 0.956 166 R HN 1.081 nan 8.270 nan 0.000 0.422 167 N N 0.236 118.916 118.700 -0.034 0.000 2.828 167 N HA -0.281 4.459 4.740 0.000 0.000 0.248 167 N C 0.554 176.044 175.510 -0.034 0.000 1.044 167 N CA 1.060 54.091 53.050 -0.031 0.000 0.851 167 N CB -0.881 37.584 38.487 -0.036 0.000 1.136 167 N HN 0.870 nan 8.380 nan 0.000 0.572 168 S N -0.106 115.568 115.700 -0.043 0.000 2.399 168 S HA -0.161 4.309 4.470 0.000 0.000 0.231 168 S C 1.673 176.254 174.600 -0.033 0.000 1.022 168 S CA 1.279 59.448 58.200 -0.052 0.000 0.983 168 S CB -0.058 63.096 63.200 -0.076 0.000 0.803 168 S HN 0.273 nan 8.310 nan 0.000 0.480 169 K N 1.421 121.809 120.400 -0.020 0.000 2.032 169 K HA -0.041 4.280 4.320 0.000 0.000 0.209 169 K C 2.314 178.922 176.600 0.013 0.000 1.048 169 K CA 2.062 58.348 56.287 -0.002 0.000 0.927 169 K CB -1.055 31.448 32.500 0.004 0.000 0.712 169 K HN 0.513 nan 8.250 nan 0.000 0.441 170 T N -0.053 114.507 114.554 0.010 0.000 2.614 170 T HA -0.159 4.191 4.350 0.000 0.000 0.263 170 T C 1.771 176.499 174.700 0.048 0.000 1.055 170 T CA 1.725 63.839 62.100 0.023 0.000 1.162 170 T CB -0.553 68.317 68.868 0.004 0.000 0.863 170 T HN 0.204 nan 8.240 nan 0.000 0.414 171 V N 1.485 121.415 119.914 0.026 0.000 2.759 171 V HA -0.047 4.073 4.120 0.000 0.000 0.256 171 V C 2.359 178.515 176.094 0.103 0.000 1.080 171 V CA 1.835 64.171 62.300 0.060 0.000 1.101 171 V CB -0.691 31.128 31.823 -0.007 0.000 0.698 171 V HN 0.345 nan 8.190 nan 0.000 0.477 172 R N -0.364 120.164 120.500 0.047 0.000 2.092 172 R HA -0.158 4.182 4.340 0.000 0.000 0.231 172 R C 2.279 178.625 176.300 0.076 0.000 1.119 172 R CA 1.841 57.963 56.100 0.037 0.000 0.970 172 R CB -0.191 30.108 30.300 -0.001 0.000 0.864 172 R HN 0.564 nan 8.270 nan 0.000 0.440 173 E N -0.245 120.006 120.200 0.085 0.000 2.110 173 E HA -0.184 4.166 4.350 0.000 0.000 0.193 173 E C 1.399 178.070 176.600 0.119 0.000 0.988 173 E CA 1.133 57.585 56.400 0.087 0.000 0.804 173 E CB -0.278 29.469 29.700 0.078 0.000 0.745 173 E HN 0.327 nan 8.360 nan 0.000 0.458 174 F N 0.363 120.322 119.950 0.016 0.000 2.134 174 F HA -0.128 4.399 4.527 0.000 0.000 0.299 174 F C 1.683 177.507 175.800 0.041 0.000 1.097 174 F CA 1.257 59.271 58.000 0.024 0.000 1.264 174 F CB -0.093 38.916 39.000 0.016 0.000 1.001 174 F HN -0.014 nan 8.300 nan 0.000 0.479 175 L N -0.010 121.274 121.223 0.103 0.000 2.093 175 L HA -0.174 4.166 4.340 0.000 0.000 0.208 175 L C 2.293 179.160 176.870 -0.004 0.000 1.085 175 L CA 1.447 56.300 54.840 0.022 0.000 0.755 175 L CB -0.844 41.258 42.059 0.071 0.000 0.904 175 L HN 0.137 nan 8.230 nan 0.000 0.435 176 E N 0.757 120.967 120.200 0.016 0.000 2.267 176 E HA -0.202 4.148 4.350 0.000 0.000 0.197 176 E C 1.064 177.662 176.600 -0.004 0.000 0.998 176 E CA 1.013 57.429 56.400 0.026 0.000 0.830 176 E CB 0.075 29.799 29.700 0.039 0.000 0.751 176 E HN 0.498 nan 8.360 nan 0.000 0.491 177 K N -0.849 119.510 120.400 -0.069 0.000 2.676 177 K HA 0.226 4.546 4.320 0.000 0.000 0.205 177 K C 0.289 176.782 176.600 -0.179 0.000 1.084 177 K CA -0.107 56.126 56.287 -0.091 0.000 1.057 177 K CB 0.561 33.023 32.500 -0.064 0.000 0.791 177 K HN -0.082 nan 8.250 nan 0.000 0.484 178 N N 0.054 118.623 118.700 -0.219 0.000 2.011 178 N HA 0.019 4.759 4.740 0.000 0.000 0.228 178 N C -1.344 174.106 175.510 -0.099 0.000 1.378 178 N CA -0.139 52.742 53.050 -0.280 0.000 0.852 178 N CB 0.810 38.864 38.487 -0.721 0.000 1.111 178 N HN 0.140 nan 8.380 nan 0.000 0.497 179 Y N 1.936 122.156 120.300 -0.133 0.000 2.328 179 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 179 Y C -1.166 174.708 175.900 -0.044 0.000 0.966 179 Y CA -0.766 57.297 58.100 -0.062 0.000 1.136 179 Y CB 1.068 39.512 38.460 -0.028 0.000 1.170 179 Y HN -0.142 nan 8.280 nan 0.000 0.470 180 D N 4.297 124.512 120.400 -0.308 0.000 2.408 180 D HA 0.326 4.966 4.640 0.000 0.000 0.243 180 D C 0.313 176.440 176.300 -0.287 0.000 1.075 180 D CA -0.530 53.360 54.000 -0.184 0.000 0.832 180 D CB 1.190 41.905 40.800 -0.142 0.000 1.162 180 D HN 0.660 nan 8.370 nan 0.000 0.515 181 R N 2.585 123.037 120.500 -0.080 0.000 2.339 181 R HA 0.007 4.347 4.340 0.000 0.000 0.199 181 R C 1.058 177.325 176.300 -0.056 0.000 1.018 181 R CA 0.431 56.515 56.100 -0.027 0.000 1.036 181 R CB 0.303 30.645 30.300 0.070 0.000 0.899 181 R HN 0.321 nan 8.270 nan 0.000 0.473 182 K N 0.498 120.853 120.400 -0.075 0.000 2.186 182 K HA -0.021 4.299 4.320 0.000 0.000 0.202 182 K C 0.692 177.249 176.600 -0.071 0.000 1.052 182 K CA 0.701 56.955 56.287 -0.056 0.000 0.965 182 K CB 0.397 32.869 32.500 -0.046 0.000 0.746 182 K HN 0.165 nan 8.250 nan 0.000 0.457 183 E N 1.296 121.426 120.200 -0.116 0.000 3.386 183 E HA 0.209 4.559 4.350 0.000 0.000 0.236 183 E C -2.712 173.770 176.600 -0.195 0.000 1.227 183 E CA -1.859 54.472 56.400 -0.114 0.000 0.970 183 E CB 1.081 30.729 29.700 -0.087 0.000 1.343 183 E HN -0.115 nan 8.360 nan 0.000 0.397 184 P HA 0.102 nan 4.420 nan 0.000 0.268 184 P C -2.547 174.661 177.300 -0.153 0.000 1.205 184 P CA -1.148 61.754 63.100 -0.330 0.000 0.771 184 P CB 0.145 31.774 31.700 -0.118 0.000 0.858 185 P HA -0.165 nan 4.420 nan 0.000 0.198 185 P C 0.491 177.805 177.300 0.024 0.000 0.910 185 P CA 0.923 64.017 63.100 -0.010 0.000 1.202 185 P CB -0.741 30.996 31.700 0.062 0.000 1.231 186 A N 2.196 125.020 122.820 0.007 0.000 2.292 186 A HA -0.013 4.307 4.320 0.000 0.000 0.209 186 A C 0.798 178.406 177.584 0.041 0.000 1.209 186 A CA 1.163 53.214 52.037 0.023 0.000 0.746 186 A CB -0.425 18.580 19.000 0.009 0.000 0.764 186 A HN 0.399 nan 8.150 nan 0.000 0.492 187 T N -2.875 111.712 114.554 0.055 0.000 2.894 187 T HA 0.317 4.667 4.350 0.000 0.000 0.309 187 T C 1.048 175.799 174.700 0.086 0.000 1.208 187 T CA -0.288 61.851 62.100 0.065 0.000 1.016 187 T CB 1.786 70.690 68.868 0.060 0.000 1.192 187 T HN -0.146 nan 8.240 nan 0.000 0.491 188 V N 1.240 121.207 119.914 0.089 0.000 2.255 188 V HA -0.186 3.934 4.120 0.000 0.000 0.247 188 V C 2.577 178.748 176.094 0.128 0.000 1.051 188 V CA 2.404 64.763 62.300 0.099 0.000 1.018 188 V CB -0.560 31.318 31.823 0.091 0.000 0.641 188 V HN 1.014 nan 8.190 nan 0.000 0.445 189 E N 0.541 120.835 120.200 0.156 0.000 2.049 189 E HA -0.307 4.044 4.350 0.000 0.000 0.198 189 E C 2.225 178.979 176.600 0.257 0.000 1.007 189 E CA 2.023 58.573 56.400 0.250 0.000 0.809 189 E CB -0.170 29.621 29.700 0.152 0.000 0.749 189 E HN 0.876 nan 8.360 nan 0.000 0.450 190 E N -0.249 120.044 120.200 0.155 0.000 2.274 190 E HA -0.150 4.200 4.350 0.000 0.000 0.194 190 E C 2.257 178.934 176.600 0.127 0.000 0.996 190 E CA 0.883 57.365 56.400 0.138 0.000 0.840 190 E CB -0.407 29.342 29.700 0.083 0.000 0.772 190 E HN 0.261 nan 8.360 nan 0.000 0.491 191 C N 0.735 120.102 119.300 0.112 0.000 2.466 191 C HA -0.036 4.424 4.460 0.000 0.000 0.278 191 C C 2.639 177.670 174.990 0.069 0.000 1.288 191 C CA 0.582 59.663 59.018 0.104 0.000 1.722 191 C CB -0.720 27.082 27.740 0.103 0.000 2.017 191 C HN 0.390 nan 8.230 nan 0.000 0.488 192 V N 1.332 121.257 119.914 0.019 0.000 2.295 192 V HA -0.229 3.891 4.120 0.000 0.000 0.246 192 V C 2.545 178.550 176.094 -0.149 0.000 1.049 192 V CA 2.364 64.567 62.300 -0.161 0.000 1.024 192 V CB -0.879 30.678 31.823 -0.443 0.000 0.648 192 V HN 0.596 nan 8.190 nan 0.000 0.447 193 K N -0.144 120.295 120.400 0.066 0.000 2.020 193 K HA -0.262 4.058 4.320 0.000 0.000 0.212 193 K C 2.194 178.880 176.600 0.143 0.000 1.050 193 K CA 2.068 58.478 56.287 0.206 0.000 0.929 193 K CB -0.362 32.323 32.500 0.309 0.000 0.714 193 K HN 0.314 nan 8.250 nan 0.000 0.443 194 L N 1.308 122.623 121.223 0.154 0.000 2.042 194 L HA -0.190 4.151 4.340 0.000 0.000 0.210 194 L C 2.050 179.041 176.870 0.201 0.000 1.076 194 L CA 2.099 57.066 54.840 0.211 0.000 0.749 194 L CB -0.883 41.297 42.059 0.202 0.000 0.893 194 L HN 0.261 nan 8.230 nan 0.000 0.432 195 T N -1.130 113.485 114.554 0.102 0.000 2.674 195 T HA -0.179 4.171 4.350 0.000 0.000 0.265 195 T C 1.949 176.646 174.700 -0.006 0.000 1.039 195 T CA 1.828 63.955 62.100 0.045 0.000 1.150 195 T CB -0.500 68.362 68.868 -0.011 0.000 0.864 195 T HN 0.214 nan 8.240 nan 0.000 0.427 196 V N 1.445 121.335 119.914 -0.041 0.000 2.287 196 V HA -0.232 3.888 4.120 0.000 0.000 0.248 196 V C 2.627 178.679 176.094 -0.070 0.000 1.053 196 V CA 1.761 64.025 62.300 -0.061 0.000 1.027 196 V CB -0.672 31.118 31.823 -0.054 0.000 0.646 196 V HN 0.358 nan 8.190 nan 0.000 0.447 197 R N 0.812 121.297 120.500 -0.025 0.000 2.112 197 R HA -0.224 4.116 4.340 0.000 0.000 0.242 197 R C 2.674 178.681 176.300 -0.489 0.000 1.137 197 R CA 2.216 58.242 56.100 -0.123 0.000 0.944 197 R CB -0.672 29.712 30.300 0.139 0.000 0.857 197 R HN 0.746 nan 8.270 nan 0.000 0.435 198 S N 0.810 116.282 115.700 -0.381 0.000 2.370 198 S HA -0.150 4.320 4.470 0.000 0.000 0.226 198 S C 2.050 176.457 174.600 -0.322 0.000 1.033 198 S CA 1.166 59.067 58.200 -0.498 0.000 1.011 198 S CB -0.532 62.717 63.200 0.081 0.000 0.852 198 S HN 0.246 nan 8.310 nan 0.000 0.457 199 L N 0.734 121.844 121.223 -0.188 0.000 2.141 199 L HA 0.079 4.420 4.340 0.000 0.000 0.209 199 L C 2.517 179.294 176.870 -0.154 0.000 1.094 199 L CA 0.749 55.503 54.840 -0.143 0.000 0.763 199 L CB -0.519 41.479 42.059 -0.102 0.000 0.908 199 L HN 0.307 nan 8.230 nan 0.000 0.437 200 L N -0.349 120.767 121.223 -0.178 0.000 2.191 200 L HA -0.159 4.181 4.340 0.000 0.000 0.212 200 L C 2.120 178.891 176.870 -0.165 0.000 1.103 200 L CA 0.805 55.557 54.840 -0.146 0.000 0.769 200 L CB -0.460 41.523 42.059 -0.126 0.000 0.908 200 L HN 0.323 nan 8.230 nan 0.000 0.438 201 E N -0.528 119.520 120.200 -0.252 0.000 2.516 201 E HA -0.053 4.297 4.350 0.000 0.000 0.199 201 E C 1.535 178.058 176.600 -0.129 0.000 1.069 201 E CA 0.502 56.773 56.400 -0.214 0.000 0.876 201 E CB 0.317 29.820 29.700 -0.329 0.000 0.843 201 E HN 0.358 nan 8.360 nan 0.000 0.530 202 V N -1.184 118.661 119.914 -0.116 0.000 3.177 202 V HA -0.063 4.057 4.120 0.000 0.000 0.220 202 V C 1.981 178.034 176.094 -0.067 0.000 1.395 202 V CA 0.224 62.476 62.300 -0.080 0.000 1.317 202 V CB 0.274 32.050 31.823 -0.079 0.000 1.148 202 V HN -0.038 nan 8.190 nan 0.000 0.499 203 V N -0.196 119.674 119.914 -0.073 0.000 2.392 203 V HA -0.151 3.969 4.120 0.000 0.000 0.249 203 V C 0.723 176.788 176.094 -0.048 0.000 1.059 203 V CA 1.454 63.718 62.300 -0.060 0.000 1.051 203 V CB -0.612 31.174 31.823 -0.062 0.000 0.658 203 V HN 0.783 nan 8.190 nan 0.000 0.455 204 Q N -0.625 119.146 119.800 -0.049 0.000 2.286 204 Q HA -0.144 4.196 4.340 0.000 0.000 0.321 204 Q C 0.272 176.253 176.000 -0.032 0.000 1.199 204 Q CA 0.885 56.665 55.803 -0.038 0.000 0.765 204 Q CB -2.161 26.558 28.738 -0.032 0.000 0.935 204 Q HN 0.719 nan 8.270 nan 0.000 0.321 205 T N 0.222 114.758 114.554 -0.031 0.000 2.181 205 T HA -0.011 4.339 4.350 0.000 0.000 0.548 205 T C 0.523 175.211 174.700 -0.020 0.000 0.864 205 T CA 1.359 63.446 62.100 -0.023 0.000 3.091 205 T CB -0.646 68.212 68.868 -0.017 0.000 1.584 205 T HN 0.816 nan 8.240 nan 0.000 0.354 206 G N 0.211 108.998 108.800 -0.021 0.000 2.668 206 G HA2 0.673 4.633 3.960 0.000 0.000 0.284 206 G HA3 0.673 4.633 3.960 0.000 0.000 0.284 206 G C 0.278 175.168 174.900 -0.015 0.000 1.456 206 G CA 0.026 45.115 45.100 -0.018 0.000 1.214 206 G HN 0.637 nan 8.290 nan 0.000 0.568 207 A N 3.295 126.110 122.820 -0.008 0.000 1.823 207 A HA 0.079 4.399 4.320 0.000 0.000 0.214 207 A C 2.207 179.787 177.584 -0.007 0.000 1.225 207 A CA 1.934 53.970 52.037 -0.001 0.000 0.604 207 A CB -0.511 18.493 19.000 0.005 0.000 0.878 207 A HN 0.895 nan 8.150 nan 0.000 0.450 208 K N 0.194 120.591 120.400 -0.006 0.000 2.442 208 K HA -0.107 4.213 4.320 0.000 0.000 0.200 208 K C 1.307 177.897 176.600 -0.017 0.000 1.045 208 K CA 1.700 57.982 56.287 -0.009 0.000 0.937 208 K CB -0.528 31.968 32.500 -0.007 0.000 0.757 208 K HN 0.498 nan 8.250 nan 0.000 0.474 209 N N 0.239 118.926 118.700 -0.021 0.000 2.512 209 N HA 0.024 4.764 4.740 0.000 0.000 0.183 209 N C -0.335 175.151 175.510 -0.040 0.000 1.073 209 N CA 0.513 53.544 53.050 -0.030 0.000 0.911 209 N CB 0.187 38.655 38.487 -0.031 0.000 0.964 209 N HN 0.262 nan 8.380 nan 0.000 0.447 210 I N 1.245 121.792 120.570 -0.038 0.000 2.433 210 I HA 0.172 4.342 4.170 0.000 0.000 0.292 210 I C -0.580 175.510 176.117 -0.045 0.000 1.001 210 I CA -0.740 60.531 61.300 -0.048 0.000 1.119 210 I CB 1.997 39.966 38.000 -0.052 0.000 1.289 210 I HN 0.013 nan 8.210 nan 0.000 0.438 211 E N 7.147 127.315 120.200 -0.053 0.000 2.210 211 E HA 0.617 4.967 4.350 0.000 0.000 0.266 211 E C -1.487 175.079 176.600 -0.057 0.000 0.883 211 E CA -0.774 55.598 56.400 -0.046 0.000 0.761 211 E CB 2.525 32.202 29.700 -0.039 0.000 1.156 211 E HN 0.294 nan 8.360 nan 0.000 0.412 212 I N 2.583 123.119 120.570 -0.056 0.000 2.474 212 I HA 0.332 4.502 4.170 0.000 0.000 0.294 212 I C -0.448 175.644 176.117 -0.042 0.000 1.005 212 I CA -0.667 60.594 61.300 -0.066 0.000 1.113 212 I CB 1.902 39.837 38.000 -0.109 0.000 1.289 212 I HN 0.667 nan 8.210 nan 0.000 0.436 213 T N 5.341 119.876 114.554 -0.031 0.000 2.812 213 T HA 0.531 4.881 4.350 0.000 0.000 0.282 213 T C -0.352 174.352 174.700 0.006 0.000 0.990 213 T CA -0.402 61.693 62.100 -0.007 0.000 0.960 213 T CB 2.007 70.875 68.868 -0.000 0.000 0.948 213 T HN 0.208 nan 8.240 nan 0.000 0.438 214 V N 3.888 123.815 119.914 0.022 0.000 2.398 214 V HA 0.603 4.723 4.120 0.000 0.000 0.286 214 V C -0.097 176.045 176.094 0.079 0.000 1.026 214 V CA -0.811 61.517 62.300 0.047 0.000 0.868 214 V CB 1.589 33.438 31.823 0.042 0.000 0.982 214 V HN 0.667 nan 8.190 nan 0.000 0.443 215 V N 6.280 126.269 119.914 0.126 0.000 2.409 215 V HA 0.609 4.729 4.120 0.000 0.000 0.291 215 V C -0.206 176.084 176.094 0.327 0.000 1.020 215 V CA -0.339 62.077 62.300 0.192 0.000 0.848 215 V CB 1.290 33.230 31.823 0.194 0.000 0.990 215 V HN 0.922 nan 8.190 nan 0.000 0.430 216 K N 5.685 126.195 120.400 0.183 0.000 2.245 216 K HA 0.633 4.953 4.320 0.000 0.000 0.234 216 K C -2.654 173.669 176.600 -0.461 0.000 1.021 216 K CA -2.011 54.263 56.287 -0.023 0.000 0.898 216 K CB 1.641 34.104 32.500 -0.061 0.000 1.163 216 K HN 0.420 nan 8.250 nan 0.000 0.459 217 P HA -0.053 nan 4.420 nan 0.000 0.271 217 P C -1.076 176.016 177.300 -0.348 0.000 1.233 217 P CA 0.270 62.764 63.100 -1.009 0.000 0.789 217 P CB 0.275 31.494 31.700 -0.802 0.000 0.951 218 D N 0.523 120.807 120.400 -0.193 0.000 2.737 218 D HA -0.153 4.487 4.640 0.000 0.000 0.238 218 D C -0.543 175.743 176.300 -0.023 0.000 1.157 218 D CA 1.168 55.122 54.000 -0.077 0.000 0.694 218 D CB -1.465 39.286 40.800 -0.082 0.000 1.021 218 D HN 0.488 nan 8.370 nan 0.000 0.420 219 S N -0.734 114.994 115.700 0.046 0.000 3.533 219 S HA -0.259 4.212 4.470 0.000 0.000 0.347 219 S C 0.025 174.652 174.600 0.045 0.000 1.101 219 S CA 1.108 59.355 58.200 0.079 0.000 1.009 219 S CB -0.560 62.682 63.200 0.070 0.000 0.916 219 S HN 0.617 nan 8.310 nan 0.000 0.496 220 D N 1.037 121.450 120.400 0.023 0.000 2.485 220 D HA 0.569 5.209 4.640 0.000 0.000 0.229 220 D C -0.301 176.025 176.300 0.042 0.000 1.101 220 D CA -0.193 53.817 54.000 0.016 0.000 0.906 220 D CB 0.161 40.950 40.800 -0.017 0.000 1.019 220 D HN 0.431 nan 8.370 nan 0.000 0.516 221 I N 3.203 123.802 120.570 0.049 0.000 2.436 221 I HA 0.397 4.567 4.170 0.000 0.000 0.289 221 I C -0.716 175.425 176.117 0.041 0.000 1.010 221 I CA -1.131 60.203 61.300 0.057 0.000 1.098 221 I CB 2.183 40.219 38.000 0.061 0.000 1.266 221 I HN 0.048 nan 8.210 nan 0.000 0.434 222 V N 5.726 125.664 119.914 0.039 0.000 2.841 222 V HA 0.810 4.930 4.120 0.000 0.000 0.310 222 V C -0.772 175.337 176.094 0.025 0.000 1.090 222 V CA -0.338 61.980 62.300 0.030 0.000 0.930 222 V CB 2.060 33.901 31.823 0.030 0.000 1.014 222 V HN 0.778 nan 8.190 nan 0.000 0.425 223 A N 6.634 129.465 122.820 0.019 0.000 2.253 223 A HA 0.724 5.044 4.320 0.000 0.000 0.316 223 A C -0.691 176.900 177.584 0.011 0.000 1.327 223 A CA -0.510 51.533 52.037 0.011 0.000 0.917 223 A CB 0.341 19.347 19.000 0.009 0.000 1.162 223 A HN 0.813 nan 8.150 nan 0.000 0.535 224 L N 2.429 123.656 121.223 0.006 0.000 2.514 224 L HA 0.134 4.474 4.340 0.000 0.000 0.280 224 L C 1.349 178.227 176.870 0.015 0.000 1.223 224 L CA 0.766 55.615 54.840 0.015 0.000 0.864 224 L CB 0.332 42.392 42.059 0.002 0.000 1.118 224 L HN 0.829 nan 8.230 nan 0.000 0.494 225 S N 0.962 116.678 115.700 0.026 0.000 2.603 225 S HA 0.212 4.682 4.470 0.000 0.000 0.268 225 S C 1.314 175.928 174.600 0.024 0.000 1.317 225 S CA -0.204 58.009 58.200 0.022 0.000 1.012 225 S CB 0.772 63.986 63.200 0.024 0.000 0.926 225 S HN 0.590 nan 8.310 nan 0.000 0.539 226 S N 1.530 117.240 115.700 0.017 0.000 2.389 226 S HA -0.220 4.250 4.470 0.000 0.000 0.231 226 S C 1.547 176.163 174.600 0.027 0.000 1.052 226 S CA 1.984 60.194 58.200 0.016 0.000 1.053 226 S CB -0.698 62.508 63.200 0.011 0.000 0.886 226 S HN 0.838 nan 8.310 nan 0.000 0.456 227 E N 1.265 121.483 120.200 0.030 0.000 2.046 227 E HA -0.036 4.314 4.350 0.000 0.000 0.190 227 E C 2.113 178.747 176.600 0.057 0.000 0.982 227 E CA 0.925 57.347 56.400 0.036 0.000 0.800 227 E CB -0.322 29.394 29.700 0.027 0.000 0.756 227 E HN 0.585 nan 8.360 nan 0.000 0.449 228 E N 0.169 120.410 120.200 0.069 0.000 2.160 228 E HA -0.179 4.171 4.350 0.000 0.000 0.195 228 E C 1.965 178.686 176.600 0.202 0.000 0.991 228 E CA 0.955 57.424 56.400 0.115 0.000 0.810 228 E CB -0.146 29.619 29.700 0.109 0.000 0.742 228 E HN 0.317 nan 8.360 nan 0.000 0.466 229 I N 0.758 121.410 120.570 0.137 0.000 2.333 229 I HA -0.188 3.982 4.170 0.000 0.000 0.246 229 I C 2.265 178.475 176.117 0.156 0.000 1.106 229 I CA 0.566 61.949 61.300 0.139 0.000 1.411 229 I CB -0.255 37.762 38.000 0.028 0.000 1.082 229 I HN 0.055 nan 8.210 nan 0.000 0.420 230 N N 1.251 120.007 118.700 0.093 0.000 2.104 230 N HA -0.244 4.497 4.740 0.000 0.000 0.190 230 N C 1.881 177.437 175.510 0.077 0.000 1.024 230 N CA 1.587 54.678 53.050 0.068 0.000 0.853 230 N CB -0.086 38.425 38.487 0.040 0.000 1.008 230 N HN 0.316 nan 8.380 nan 0.000 0.424 231 Q N -1.563 118.284 119.800 0.078 0.000 2.181 231 Q HA -0.198 4.142 4.340 0.000 0.000 0.205 231 Q C 1.415 177.413 176.000 -0.004 0.000 0.980 231 Q CA 1.458 57.273 55.803 0.020 0.000 0.862 231 Q CB -0.172 28.559 28.738 -0.012 0.000 0.905 231 Q HN 0.580 nan 8.270 nan 0.000 0.429 232 Y N -0.597 119.706 120.300 0.006 0.000 2.176 232 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 232 Y C 2.330 178.233 175.900 0.004 0.000 1.122 232 Y CA 0.919 59.024 58.100 0.008 0.000 1.128 232 Y CB -0.175 38.291 38.460 0.011 0.000 1.005 232 Y HN -0.122 nan 8.280 nan 0.000 0.509 233 V N -0.629 119.385 119.914 0.167 0.000 2.324 233 V HA -0.358 3.762 4.120 0.000 0.000 0.250 233 V C 2.145 178.270 176.094 0.051 0.000 1.060 233 V CA 2.384 64.734 62.300 0.083 0.000 1.042 233 V CB -1.229 30.623 31.823 0.049 0.000 0.650 233 V HN 0.454 nan 8.190 nan 0.000 0.450 234 T N -0.802 113.775 114.554 0.038 0.000 2.622 234 T HA -0.317 4.033 4.350 0.000 0.000 0.266 234 T C 1.939 176.644 174.700 0.007 0.000 1.047 234 T CA 1.980 64.089 62.100 0.015 0.000 1.159 234 T CB -0.331 68.539 68.868 0.004 0.000 0.863 234 T HN 0.494 nan 8.240 nan 0.000 0.422 235 Q N -0.025 119.770 119.800 -0.008 0.000 2.234 235 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 235 Q C 2.176 178.183 176.000 0.011 0.000 0.980 235 Q CA 1.115 56.905 55.803 -0.022 0.000 0.869 235 Q CB -0.281 28.408 28.738 -0.081 0.000 0.912 235 Q HN 0.576 nan 8.270 nan 0.000 0.436 236 I N 0.062 120.656 120.570 0.039 0.000 2.406 236 I HA -0.179 3.991 4.170 0.000 0.000 0.249 236 I C 1.592 177.729 176.117 0.034 0.000 1.122 236 I CA 0.860 62.192 61.300 0.053 0.000 1.431 236 I CB -0.125 37.919 38.000 0.072 0.000 1.087 236 I HN 0.156 nan 8.210 nan 0.000 0.424 237 E N 0.481 120.695 120.200 0.023 0.000 2.516 237 E HA -0.169 4.182 4.350 0.000 0.000 0.199 237 E C 1.820 178.428 176.600 0.013 0.000 1.069 237 E CA 0.408 56.817 56.400 0.015 0.000 0.876 237 E CB 0.115 29.820 29.700 0.010 0.000 0.843 237 E HN 0.581 nan 8.360 nan 0.000 0.530 238 Q N 0.347 120.156 119.800 0.014 0.000 2.200 238 Q HA -0.002 4.339 4.340 0.000 0.000 0.197 238 Q C 0.985 176.994 176.000 0.016 0.000 0.953 238 Q CA 0.397 56.206 55.803 0.010 0.000 0.851 238 Q CB 0.415 29.155 28.738 0.003 0.000 0.938 238 Q HN 0.160 nan 8.270 nan 0.000 0.488 239 E N 0.811 121.025 120.200 0.023 0.000 2.441 239 E HA -0.048 4.302 4.350 0.000 0.000 0.210 239 E C 0.442 177.064 176.600 0.036 0.000 1.306 239 E CA 0.355 56.773 56.400 0.030 0.000 1.307 239 E CB 0.244 29.968 29.700 0.040 0.000 1.297 239 E HN 0.138 nan 8.360 nan 0.000 0.440 240 K N -0.802 119.614 120.400 0.028 0.000 2.726 240 K HA 0.054 4.374 4.320 0.000 0.000 0.189 240 K C 1.490 178.101 176.600 0.019 0.000 1.691 240 K CA -0.047 56.257 56.287 0.028 0.000 1.250 240 K CB 0.480 32.996 32.500 0.027 0.000 1.705 240 K HN -0.072 nan 8.250 nan 0.000 0.606 241 Q N 0.606 120.415 119.800 0.015 0.000 2.376 241 Q HA 0.069 4.409 4.340 0.000 0.000 0.206 241 Q C 0.839 176.845 176.000 0.009 0.000 0.921 241 Q CA 0.585 56.394 55.803 0.011 0.000 0.911 241 Q CB 0.609 29.351 28.738 0.008 0.000 1.032 241 Q HN 0.246 nan 8.270 nan 0.000 0.510 242 E N 0.383 120.589 120.200 0.010 0.000 2.338 242 E HA -0.122 4.228 4.350 0.000 0.000 0.197 242 E C 0.755 177.361 176.600 0.009 0.000 1.007 242 E CA 0.401 56.806 56.400 0.008 0.000 0.849 242 E CB 0.285 29.990 29.700 0.008 0.000 0.774 242 E HN 0.256 nan 8.360 nan 0.000 0.506 243 Q N 0.000 119.807 119.800 0.012 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 243 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481