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 3kji_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAVAGKGG VGKTTVAAGL IKIMASDYDK IYAVDGDPDS CLGQTLGLSI DATA SEQUENCE EEAYAITPLI EMKDEIREKT GDGGLLILNP KVDGDLDKYG RYIDDKIFLI DATA SEQUENCE RMGEIKKGGS QCYCRENSFL GSVVSALFLD KKEAVVMDMG AGIEHLTRGT DATA SEQUENCE AKAVDMMIAV IEPNLNSIKT GLNIEKLAGD LGIKKVRYVI NKVRNIKEEK DATA SEQUENCE LIKKHLPEDK ILGIIPYNEL FIELSLKGEE IWQSTNPAFV NLHDIYQKLR DATA SEQUENCE LEVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 4.647 125.051 120.400 0.007 0.000 2.449 2 K HA 0.636 4.951 4.320 -0.007 0.000 0.257 2 K C -1.505 175.186 176.600 0.152 0.000 0.989 2 K CA -0.612 55.704 56.287 0.048 0.000 0.916 2 K CB 1.388 34.003 32.500 0.192 0.000 1.136 2 K HN 0.454 nan 8.250 nan 0.000 0.439 3 L N 1.330 122.619 121.223 0.110 0.000 2.342 3 L HA 0.685 5.021 4.340 -0.007 0.000 0.271 3 L C -0.172 176.813 176.870 0.191 0.000 1.008 3 L CA -0.916 53.994 54.840 0.117 0.000 0.818 3 L CB 1.784 43.863 42.059 0.034 0.000 1.296 3 L HN 0.683 nan 8.230 nan 0.000 0.427 4 A N 2.346 125.240 122.820 0.125 0.000 2.343 4 A HA 0.820 5.135 4.320 -0.007 0.000 0.308 4 A C -1.325 176.283 177.584 0.039 0.000 1.092 4 A CA -0.512 51.587 52.037 0.103 0.000 0.751 4 A CB 1.410 20.428 19.000 0.030 0.000 1.203 4 A HN 0.367 nan 8.150 nan 0.000 0.452 5 V N 1.640 121.578 119.914 0.039 0.000 2.444 5 V HA 0.789 4.904 4.120 -0.007 0.000 0.294 5 V C 0.296 176.404 176.094 0.024 0.000 1.022 5 V CA -0.059 62.253 62.300 0.020 0.000 0.850 5 V CB 1.144 32.978 31.823 0.020 0.000 0.992 5 V HN 1.346 nan 8.190 nan 0.000 0.426 6 A N 3.369 126.196 122.820 0.013 0.000 2.498 6 A HA 1.073 5.388 4.320 -0.007 0.000 0.298 6 A C -0.127 177.470 177.584 0.023 0.000 1.075 6 A CA -0.157 51.891 52.037 0.019 0.000 0.714 6 A CB 2.283 21.288 19.000 0.008 0.000 1.299 6 A HN 1.507 nan 8.150 nan 0.000 0.407 7 G N 0.119 108.936 108.800 0.027 0.000 2.489 7 G HA2 0.495 4.450 3.960 -0.007 0.000 0.291 7 G HA3 0.495 4.450 3.960 -0.007 0.000 0.291 7 G C -1.067 173.849 174.900 0.027 0.000 1.487 7 G CA -0.590 44.529 45.100 0.031 0.000 0.795 7 G HN 0.890 nan 8.290 nan 0.000 0.513 8 K N -0.016 120.399 120.400 0.025 0.000 2.230 8 K HA 0.543 4.859 4.320 -0.007 0.000 0.253 8 K C 1.038 177.649 176.600 0.019 0.000 1.008 8 K CA 0.532 56.830 56.287 0.018 0.000 0.910 8 K CB 0.375 32.884 32.500 0.014 0.000 0.994 8 K HN 0.866 nan 8.250 nan 0.000 0.495 9 G N 0.151 108.961 108.800 0.017 0.000 2.441 9 G HA2 0.383 4.338 3.960 -0.007 0.000 0.243 9 G HA3 0.383 4.338 3.960 -0.007 0.000 0.243 9 G C 0.744 175.655 174.900 0.018 0.000 1.281 9 G CA -0.027 45.084 45.100 0.019 0.000 0.854 9 G HN 1.047 nan 8.290 nan 0.000 0.560 10 G N -0.052 108.761 108.800 0.021 0.000 2.258 10 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.233 10 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.233 10 G C 1.503 176.415 174.900 0.019 0.000 1.006 10 G CA 0.933 46.046 45.100 0.021 0.000 0.620 10 G HN 1.946 nan 8.290 nan 0.000 0.511 11 V N -1.239 118.686 119.914 0.018 0.000 2.759 11 V HA 0.442 4.558 4.120 -0.007 0.000 0.256 11 V C 2.001 178.098 176.094 0.006 0.000 1.080 11 V CA 2.068 64.378 62.300 0.017 0.000 1.101 11 V CB -0.528 31.309 31.823 0.024 0.000 0.698 11 V HN 2.423 nan 8.190 nan 0.000 0.477 12 G N 0.430 109.233 108.800 0.006 0.000 2.173 12 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.174 12 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.174 12 G C 0.672 175.585 174.900 0.021 0.000 1.025 12 G CA 0.456 45.550 45.100 -0.009 0.000 0.706 12 G HN 0.680 nan 8.290 nan 0.000 0.499 13 K N -0.288 120.131 120.400 0.032 0.000 2.026 13 K HA -0.084 4.232 4.320 -0.007 0.000 0.208 13 K C 2.263 178.895 176.600 0.053 0.000 1.048 13 K CA 2.017 58.328 56.287 0.040 0.000 0.929 13 K CB -0.341 32.181 32.500 0.037 0.000 0.713 13 K HN 0.260 nan 8.250 nan 0.000 0.439 14 T N 0.614 115.203 114.554 0.059 0.000 2.904 14 T HA -0.066 4.280 4.350 -0.007 0.000 0.267 14 T C 1.726 176.499 174.700 0.122 0.000 1.059 14 T CA 1.686 63.831 62.100 0.074 0.000 1.137 14 T CB -0.269 68.639 68.868 0.067 0.000 0.879 14 T HN 0.390 nan 8.240 nan 0.000 0.467 15 T N 1.895 116.531 114.554 0.138 0.000 2.746 15 T HA -0.076 4.269 4.350 -0.007 0.000 0.267 15 T C 2.158 177.084 174.700 0.377 0.000 1.039 15 T CA 0.950 63.204 62.100 0.257 0.000 1.142 15 T CB -0.451 68.486 68.868 0.115 0.000 0.866 15 T HN 0.178 nan 8.240 nan 0.000 0.444 16 V N 1.600 121.630 119.914 0.194 0.000 2.427 16 V HA -0.109 4.006 4.120 -0.007 0.000 0.248 16 V C 2.869 178.964 176.094 0.002 0.000 1.051 16 V CA 1.480 63.847 62.300 0.112 0.000 1.048 16 V CB -1.222 30.633 31.823 0.053 0.000 0.666 16 V HN 0.512 nan 8.190 nan 0.000 0.456 17 A N 0.369 123.207 122.820 0.031 0.000 1.858 17 A HA -0.153 4.162 4.320 -0.007 0.000 0.216 17 A C 2.464 180.025 177.584 -0.039 0.000 1.190 17 A CA 2.226 54.259 52.037 -0.006 0.000 0.617 17 A CB -0.935 18.078 19.000 0.022 0.000 0.827 17 A HN 0.567 nan 8.150 nan 0.000 0.443 18 A N -0.592 122.250 122.820 0.036 0.000 1.908 18 A HA 0.067 4.383 4.320 -0.007 0.000 0.218 18 A C 2.408 179.888 177.584 -0.174 0.000 1.181 18 A CA 2.091 54.156 52.037 0.046 0.000 0.627 18 A CB -1.396 17.746 19.000 0.237 0.000 0.818 18 A HN 0.775 nan 8.150 nan 0.000 0.445 19 G N -0.386 108.103 108.800 -0.519 0.000 2.402 19 G HA2 -0.113 3.842 3.960 -0.007 0.000 0.216 19 G HA3 -0.113 3.842 3.960 -0.007 0.000 0.216 19 G C 1.542 175.947 174.900 -0.826 0.000 1.162 19 G CA 0.968 45.212 45.100 -1.427 0.000 0.777 19 G HN 0.438 nan 8.290 nan 0.000 0.539 20 L N -0.003 120.917 121.223 -0.505 0.000 2.093 20 L HA 0.047 4.382 4.340 -0.007 0.000 0.208 20 L C 2.810 179.500 176.870 -0.300 0.000 1.085 20 L CA 0.463 55.091 54.840 -0.352 0.000 0.755 20 L CB -0.320 41.640 42.059 -0.164 0.000 0.904 20 L HN 0.191 nan 8.230 nan 0.000 0.435 21 I N -0.493 119.945 120.570 -0.220 0.000 2.179 21 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 21 I C 2.639 178.668 176.117 -0.147 0.000 1.088 21 I CA 1.135 62.347 61.300 -0.148 0.000 1.357 21 I CB -0.316 37.634 38.000 -0.084 0.000 1.051 21 I HN 0.168 nan 8.210 nan 0.000 0.409 22 K N 0.843 121.147 120.400 -0.160 0.000 2.009 22 K HA -0.120 4.195 4.320 -0.007 0.000 0.210 22 K C 2.073 178.599 176.600 -0.124 0.000 1.049 22 K CA 1.645 57.880 56.287 -0.088 0.000 0.929 22 K CB -0.584 31.904 32.500 -0.020 0.000 0.714 22 K HN 0.351 nan 8.250 nan 0.000 0.440 23 I N 0.797 121.196 120.570 -0.285 0.000 2.163 23 I HA -0.289 3.876 4.170 -0.007 0.000 0.243 23 I C 2.502 178.379 176.117 -0.400 0.000 1.085 23 I CA 1.246 62.323 61.300 -0.372 0.000 1.347 23 I CB -0.263 37.318 38.000 -0.700 0.000 1.044 23 I HN 0.155 nan 8.210 nan 0.000 0.408 24 M N 0.227 119.580 119.600 -0.412 0.000 2.346 24 M HA -0.186 4.289 4.480 -0.007 0.000 0.263 24 M C 2.293 178.666 176.300 0.122 0.000 1.064 24 M CA 1.536 56.772 55.300 -0.107 0.000 1.083 24 M CB -0.378 32.191 32.600 -0.052 0.000 1.399 24 M HN 0.304 nan 8.290 nan 0.000 0.435 25 A N -0.737 122.099 122.820 0.026 0.000 2.178 25 A HA -0.113 4.203 4.320 -0.007 0.000 0.218 25 A C 2.171 179.801 177.584 0.076 0.000 1.157 25 A CA 1.790 53.869 52.037 0.070 0.000 0.689 25 A CB -0.507 18.513 19.000 0.033 0.000 0.787 25 A HN 0.456 nan 8.150 nan 0.000 0.465 26 S N -0.046 115.687 115.700 0.055 0.000 2.425 26 S HA -0.044 4.422 4.470 -0.007 0.000 0.225 26 S C 0.946 175.556 174.600 0.017 0.000 1.024 26 S CA 0.913 59.136 58.200 0.038 0.000 0.951 26 S CB -0.094 63.129 63.200 0.038 0.000 0.796 26 S HN 0.631 nan 8.310 nan 0.000 0.498 27 D N -0.140 120.270 120.400 0.018 0.000 2.349 27 D HA 0.194 4.830 4.640 -0.007 0.000 0.214 27 D C -0.643 175.343 176.300 -0.523 0.000 1.063 27 D CA 0.328 54.209 54.000 -0.198 0.000 0.847 27 D CB 0.256 40.932 40.800 -0.207 0.000 0.933 27 D HN 0.357 nan 8.370 nan 0.000 0.513 28 Y N 0.129 120.440 120.300 0.018 0.000 2.536 28 Y HA 0.209 4.755 4.550 -0.006 0.000 0.347 28 Y C 1.064 176.961 175.900 -0.006 0.000 1.000 28 Y CA -1.059 57.045 58.100 0.006 0.000 1.051 28 Y CB 1.654 40.116 38.460 0.003 0.000 1.259 28 Y HN -0.346 nan 8.280 nan 0.000 0.468 29 D N 0.659 121.140 120.400 0.134 0.000 2.234 29 D HA -0.019 4.617 4.640 -0.007 0.000 0.205 29 D C 0.175 176.511 176.300 0.061 0.000 0.962 29 D CA 1.297 55.335 54.000 0.064 0.000 0.855 29 D CB 0.568 41.391 40.800 0.037 0.000 0.951 29 D HN 0.391 nan 8.370 nan 0.000 0.500 30 K N -0.129 120.318 120.400 0.080 0.000 2.578 30 K HA 0.442 4.758 4.320 -0.007 0.000 0.269 30 K C -1.981 174.578 176.600 -0.068 0.000 0.941 30 K CA -0.510 55.779 56.287 0.004 0.000 0.847 30 K CB 1.753 34.219 32.500 -0.057 0.000 1.397 30 K HN -0.209 nan 8.250 nan 0.000 0.422 31 I N 3.488 123.984 120.570 -0.123 0.000 2.534 31 I HA 0.261 4.426 4.170 -0.007 0.000 0.288 31 I C -1.313 174.695 176.117 -0.181 0.000 1.077 31 I CA -0.907 60.294 61.300 -0.165 0.000 1.051 31 I CB 1.640 39.569 38.000 -0.119 0.000 1.234 31 I HN 0.575 nan 8.210 nan 0.000 0.425 32 Y N 4.588 124.848 120.300 -0.067 0.000 2.404 32 Y HA 0.484 5.030 4.550 -0.007 0.000 0.344 32 Y C 0.653 176.512 175.900 -0.069 0.000 0.995 32 Y CA -0.403 57.673 58.100 -0.040 0.000 1.201 32 Y CB 1.285 39.677 38.460 -0.114 0.000 1.151 32 Y HN 0.552 nan 8.280 nan 0.000 0.517 33 A N 4.128 127.017 122.820 0.115 0.000 2.260 33 A HA 0.702 5.018 4.320 -0.007 0.000 0.314 33 A C -1.055 176.551 177.584 0.038 0.000 1.257 33 A CA -0.621 51.438 52.037 0.036 0.000 0.871 33 A CB 0.269 19.275 19.000 0.010 0.000 1.166 33 A HN 0.507 nan 8.150 nan 0.000 0.522 34 V N 3.220 123.135 119.914 0.002 0.000 2.378 34 V HA 0.227 4.342 4.120 -0.007 0.000 0.288 34 V C -0.457 175.612 176.094 -0.040 0.000 1.016 34 V CA -0.730 61.554 62.300 -0.027 0.000 0.840 34 V CB 1.548 33.333 31.823 -0.063 0.000 0.994 34 V HN 0.890 nan 8.190 nan 0.000 0.431 35 D N 4.228 124.601 120.400 -0.045 0.000 2.374 35 D HA 0.263 4.899 4.640 -0.007 0.000 0.240 35 D C 0.960 177.220 176.300 -0.067 0.000 1.229 35 D CA 0.167 54.147 54.000 -0.035 0.000 0.895 35 D CB 1.458 42.244 40.800 -0.023 0.000 1.046 35 D HN 0.706 nan 8.370 nan 0.000 0.498 36 G N 2.765 111.527 108.800 -0.063 0.000 3.523 36 G HA2 0.046 4.001 3.960 -0.007 0.000 0.270 36 G HA3 0.046 4.001 3.960 -0.007 0.000 0.270 36 G C 0.036 175.019 174.900 0.137 0.000 1.134 36 G CA -0.351 44.696 45.100 -0.088 0.000 0.825 36 G HN 0.404 nan 8.290 nan 0.000 0.534 37 D N -0.166 120.279 120.400 0.076 0.000 2.402 37 D HA 0.327 4.963 4.640 -0.007 0.000 0.252 37 D C -2.029 174.300 176.300 0.047 0.000 1.294 37 D CA -1.886 52.159 54.000 0.075 0.000 0.948 37 D CB 2.256 43.090 40.800 0.058 0.000 1.202 37 D HN -0.111 nan 8.370 nan 0.000 0.561 38 P HA -0.008 nan 4.420 nan 0.000 0.225 38 P C 0.409 177.724 177.300 0.025 0.000 1.148 38 P CA 0.616 63.731 63.100 0.026 0.000 0.779 38 P CB 0.414 32.125 31.700 0.018 0.000 0.780 39 D N -1.517 118.900 120.400 0.028 0.000 2.355 39 D HA 0.078 4.714 4.640 -0.007 0.000 0.218 39 D C 0.108 176.426 176.300 0.030 0.000 1.004 39 D CA 0.798 54.814 54.000 0.027 0.000 0.880 39 D CB 0.125 40.939 40.800 0.023 0.000 0.911 39 D HN 0.079 nan 8.370 nan 0.000 0.528 40 S N -0.454 115.266 115.700 0.033 0.000 2.547 40 S HA 0.270 4.735 4.470 -0.007 0.000 0.281 40 S C -0.913 173.709 174.600 0.036 0.000 1.118 40 S CA -0.775 57.447 58.200 0.037 0.000 0.947 40 S CB 2.410 65.634 63.200 0.040 0.000 1.053 40 S HN 0.157 nan 8.310 nan 0.000 0.482 41 C N 5.707 125.031 119.300 0.039 0.000 2.200 41 C HA 0.396 4.852 4.460 -0.007 0.000 0.328 41 C C 1.885 176.899 174.990 0.041 0.000 1.148 41 C CA -0.558 58.482 59.018 0.037 0.000 1.624 41 C CB -1.972 25.793 27.740 0.042 0.000 2.167 41 C HN 1.035 nan 8.230 nan 0.000 0.484 42 L N 4.944 126.187 121.223 0.033 0.000 2.012 42 L HA 0.011 4.346 4.340 -0.007 0.000 0.210 42 L C 2.345 179.239 176.870 0.039 0.000 1.073 42 L CA 2.439 57.302 54.840 0.039 0.000 0.748 42 L CB -0.718 41.354 42.059 0.023 0.000 0.891 42 L HN 0.962 nan 8.230 nan 0.000 0.431 43 G N -1.103 107.710 108.800 0.021 0.000 2.476 43 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.218 43 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.218 43 G C 1.400 176.321 174.900 0.035 0.000 1.164 43 G CA 0.628 45.738 45.100 0.017 0.000 0.768 43 G HN 0.469 nan 8.290 nan 0.000 0.560 44 Q N -0.202 119.622 119.800 0.041 0.000 2.170 44 Q HA -0.105 4.231 4.340 -0.007 0.000 0.203 44 Q C 2.954 178.989 176.000 0.058 0.000 0.976 44 Q CA 1.686 57.516 55.803 0.046 0.000 0.858 44 Q CB -0.218 28.547 28.738 0.045 0.000 0.907 44 Q HN 0.699 nan 8.270 nan 0.000 0.433 45 T N -1.616 112.982 114.554 0.072 0.000 2.951 45 T HA -0.012 4.333 4.350 -0.007 0.000 0.268 45 T C 1.695 176.476 174.700 0.135 0.000 1.073 45 T CA 0.434 62.596 62.100 0.103 0.000 1.134 45 T CB -0.143 68.799 68.868 0.125 0.000 0.884 45 T HN 0.162 nan 8.240 nan 0.000 0.479 46 L N 0.662 121.951 121.223 0.109 0.000 2.610 46 L HA 0.292 4.628 4.340 -0.007 0.000 0.232 46 L C 2.039 178.966 176.870 0.095 0.000 1.149 46 L CA 0.765 55.672 54.840 0.112 0.000 0.872 46 L CB -0.348 41.753 42.059 0.069 0.000 0.992 46 L HN 0.709 nan 8.230 nan 0.000 0.447 47 G N -0.750 108.096 108.800 0.077 0.000 2.205 47 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.180 47 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.180 47 G C 0.137 175.062 174.900 0.041 0.000 1.004 47 G CA -0.600 44.535 45.100 0.059 0.000 0.670 47 G HN 0.110 nan 8.290 nan 0.000 0.496 48 L N 2.182 123.428 121.223 0.037 0.000 2.418 48 L HA 0.571 4.907 4.340 -0.007 0.000 0.265 48 L C 1.535 178.423 176.870 0.031 0.000 1.143 48 L CA -0.056 54.802 54.840 0.030 0.000 0.809 48 L CB 1.282 43.355 42.059 0.024 0.000 1.124 48 L HN 0.425 nan 8.230 nan 0.000 0.456 49 S N 1.564 117.281 115.700 0.028 0.000 2.624 49 S HA 0.145 4.610 4.470 -0.007 0.000 0.263 49 S C 1.095 175.718 174.600 0.038 0.000 1.287 49 S CA -0.587 57.630 58.200 0.027 0.000 0.990 49 S CB 1.046 64.259 63.200 0.022 0.000 0.950 49 S HN 0.698 nan 8.310 nan 0.000 0.561 50 I N 0.442 121.034 120.570 0.037 0.000 2.226 50 I HA -0.186 3.980 4.170 -0.007 0.000 0.245 50 I C 2.031 178.196 176.117 0.081 0.000 1.100 50 I CA 1.857 63.190 61.300 0.054 0.000 1.374 50 I CB -0.298 37.722 38.000 0.033 0.000 1.057 50 I HN 0.754 nan 8.210 nan 0.000 0.413 51 E N 1.136 121.366 120.200 0.051 0.000 2.077 51 E HA -0.235 4.110 4.350 -0.007 0.000 0.193 51 E C 2.050 178.710 176.600 0.100 0.000 0.989 51 E CA 1.622 58.060 56.400 0.064 0.000 0.800 51 E CB -0.249 29.466 29.700 0.025 0.000 0.746 51 E HN 0.600 nan 8.360 nan 0.000 0.452 52 E N 0.251 120.490 120.200 0.066 0.000 2.110 52 E HA -0.143 4.202 4.350 -0.007 0.000 0.193 52 E C 1.980 178.611 176.600 0.051 0.000 0.988 52 E CA 1.022 57.453 56.400 0.052 0.000 0.804 52 E CB -0.144 29.575 29.700 0.032 0.000 0.745 52 E HN 0.280 nan 8.360 nan 0.000 0.458 53 A N 0.530 123.387 122.820 0.062 0.000 1.930 53 A HA -0.143 4.173 4.320 -0.007 0.000 0.215 53 A C 1.936 179.553 177.584 0.054 0.000 1.176 53 A CA 0.768 52.831 52.037 0.043 0.000 0.632 53 A CB -0.534 18.494 19.000 0.046 0.000 0.819 53 A HN 0.349 nan 8.150 nan 0.000 0.445 54 Y N 0.600 120.899 120.300 -0.002 0.000 2.352 54 Y HA 0.047 4.593 4.550 -0.007 0.000 0.292 54 Y C 2.414 178.316 175.900 0.002 0.000 1.136 54 Y CA 0.709 58.810 58.100 0.002 0.000 1.227 54 Y CB -0.200 38.262 38.460 0.004 0.000 0.991 54 Y HN 0.304 nan 8.280 nan 0.000 0.545 55 A N 0.172 123.077 122.820 0.141 0.000 2.066 55 A HA 0.026 4.341 4.320 -0.007 0.000 0.218 55 A C 1.142 178.720 177.584 -0.009 0.000 1.157 55 A CA 0.475 52.562 52.037 0.085 0.000 0.670 55 A CB -0.914 18.137 19.000 0.084 0.000 0.804 55 A HN 0.360 nan 8.150 nan 0.000 0.453 56 I N 2.536 123.081 120.570 -0.042 0.000 2.357 56 I HA 0.015 4.181 4.170 -0.007 0.000 0.300 56 I C -0.140 175.922 176.117 -0.093 0.000 1.159 56 I CA -0.255 61.007 61.300 -0.064 0.000 1.339 56 I CB -0.045 37.906 38.000 -0.081 0.000 1.458 56 I HN -0.003 nan 8.210 nan 0.000 0.577 57 T N 8.408 122.920 114.554 -0.070 0.000 2.871 57 T HA 0.063 4.409 4.350 -0.007 0.000 0.296 57 T C -1.918 172.752 174.700 -0.051 0.000 0.998 57 T CA -0.614 61.438 62.100 -0.080 0.000 1.162 57 T CB -0.093 68.759 68.868 -0.027 0.000 0.947 57 T HN 0.415 nan 8.240 nan 0.000 0.536 58 P HA 0.157 nan 4.420 nan 0.000 0.274 58 P C 0.857 178.155 177.300 -0.005 0.000 1.231 58 P CA -0.641 62.431 63.100 -0.047 0.000 0.790 58 P CB 0.770 32.430 31.700 -0.066 0.000 0.951 59 L N 2.740 123.960 121.223 -0.004 0.000 1.978 59 L HA -0.220 4.116 4.340 -0.007 0.000 0.218 59 L C 2.517 179.470 176.870 0.139 0.000 1.075 59 L CA 1.738 56.606 54.840 0.046 0.000 0.767 59 L CB -1.820 40.159 42.059 -0.133 0.000 0.890 59 L HN 0.371 nan 8.230 nan 0.000 0.434 60 I N -0.278 120.332 120.570 0.066 0.000 2.381 60 I HA -0.289 3.877 4.170 -0.007 0.000 0.255 60 I C 2.011 178.144 176.117 0.027 0.000 1.140 60 I CA 1.541 62.873 61.300 0.054 0.000 1.404 60 I CB -0.309 37.690 38.000 -0.003 0.000 1.075 60 I HN 0.400 nan 8.210 nan 0.000 0.433 61 E N -0.923 119.283 120.200 0.010 0.000 2.476 61 E HA 0.130 4.475 4.350 -0.007 0.000 0.196 61 E C 0.795 177.386 176.600 -0.014 0.000 1.029 61 E CA -0.124 56.271 56.400 -0.009 0.000 0.896 61 E CB 0.063 29.746 29.700 -0.028 0.000 1.012 61 E HN 0.436 nan 8.360 nan 0.000 0.475 62 M N 1.680 121.271 119.600 -0.015 0.000 3.690 62 M HA 0.076 4.551 4.480 -0.007 0.000 0.209 62 M C 1.376 177.591 176.300 -0.142 0.000 1.403 62 M CA 0.131 55.394 55.300 -0.061 0.000 1.621 62 M CB -0.024 32.546 32.600 -0.050 0.000 1.056 62 M HN 0.003 nan 8.290 nan 0.000 0.593 63 K N 1.278 121.628 120.400 -0.082 0.000 2.023 63 K HA -0.280 4.035 4.320 -0.007 0.000 0.227 63 K C 0.816 177.349 176.600 -0.113 0.000 1.054 63 K CA 2.761 59.001 56.287 -0.079 0.000 0.977 63 K CB 0.062 32.541 32.500 -0.035 0.000 0.733 63 K HN 0.432 nan 8.250 nan 0.000 0.451 64 D N -0.195 120.153 120.400 -0.086 0.000 2.104 64 D HA -0.177 4.458 4.640 -0.007 0.000 0.194 64 D C 1.899 178.119 176.300 -0.133 0.000 0.994 64 D CA 1.625 55.576 54.000 -0.082 0.000 0.830 64 D CB -0.177 40.597 40.800 -0.043 0.000 0.959 64 D HN 0.366 nan 8.370 nan 0.000 0.452 65 E N 0.320 120.413 120.200 -0.178 0.000 2.118 65 E HA -0.139 4.206 4.350 -0.007 0.000 0.195 65 E C 1.914 178.204 176.600 -0.518 0.000 0.992 65 E CA 0.839 57.075 56.400 -0.273 0.000 0.804 65 E CB -0.255 29.284 29.700 -0.269 0.000 0.741 65 E HN 0.358 nan 8.360 nan 0.000 0.458 66 I N -0.032 120.190 120.570 -0.581 0.000 2.202 66 I HA -0.248 3.918 4.170 -0.007 0.000 0.242 66 I C 2.718 178.673 176.117 -0.269 0.000 1.091 66 I CA 1.447 62.407 61.300 -0.566 0.000 1.368 66 I CB -0.361 37.429 38.000 -0.350 0.000 1.058 66 I HN 0.125 nan 8.210 nan 0.000 0.410 67 R N 0.990 121.385 120.500 -0.174 0.000 2.120 67 R HA -0.210 4.126 4.340 -0.007 0.000 0.234 67 R C 2.315 178.566 176.300 -0.081 0.000 1.123 67 R CA 1.489 57.530 56.100 -0.097 0.000 0.975 67 R CB -0.188 30.071 30.300 -0.068 0.000 0.866 67 R HN 0.319 nan 8.270 nan 0.000 0.446 68 E N 0.812 120.955 120.200 -0.096 0.000 2.028 68 E HA -0.170 4.175 4.350 -0.007 0.000 0.190 68 E C 1.398 177.974 176.600 -0.041 0.000 0.984 68 E CA 1.092 57.459 56.400 -0.055 0.000 0.800 68 E CB 0.080 29.753 29.700 -0.044 0.000 0.758 68 E HN 0.141 nan 8.360 nan 0.000 0.448 69 K N 0.229 120.588 120.400 -0.067 0.000 2.280 69 K HA -0.082 4.233 4.320 -0.007 0.000 0.202 69 K C 2.093 178.701 176.600 0.014 0.000 1.047 69 K CA 1.588 57.873 56.287 -0.003 0.000 0.942 69 K CB -0.500 32.014 32.500 0.023 0.000 0.739 69 K HN 0.362 nan 8.250 nan 0.000 0.457 70 T N -3.420 111.124 114.554 -0.016 0.000 3.057 70 T HA 0.185 4.531 4.350 -0.007 0.000 0.254 70 T C 1.221 175.922 174.700 0.001 0.000 1.094 70 T CA 0.529 62.632 62.100 0.004 0.000 1.088 70 T CB 0.247 69.114 68.868 -0.002 0.000 0.934 70 T HN 0.246 nan 8.240 nan 0.000 0.497 71 G N 2.471 111.267 108.800 -0.008 0.000 2.171 71 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.238 71 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.238 71 G C -0.539 174.356 174.900 -0.008 0.000 1.039 71 G CA -0.219 44.878 45.100 -0.004 0.000 0.759 71 G HN 0.573 nan 8.290 nan 0.000 0.501 72 D N -0.208 120.183 120.400 -0.015 0.000 2.449 72 D HA 0.410 5.046 4.640 -0.007 0.000 0.236 72 D C 1.501 177.794 176.300 -0.013 0.000 1.149 72 D CA 1.691 55.682 54.000 -0.015 0.000 0.878 72 D CB 0.649 41.436 40.800 -0.022 0.000 1.198 72 D HN 1.335 nan 8.370 nan 0.000 0.446 73 G N 0.034 108.827 108.800 -0.011 0.000 2.199 73 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.254 73 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.254 73 G C 0.578 175.474 174.900 -0.007 0.000 0.982 73 G CA 0.371 45.465 45.100 -0.009 0.000 0.632 73 G HN 0.897 nan 8.290 nan 0.000 0.529 74 G N -1.136 107.660 108.800 -0.006 0.000 3.166 74 G HA2 0.659 4.614 3.960 -0.007 0.000 0.267 74 G HA3 0.659 4.614 3.960 -0.007 0.000 0.267 74 G C -0.694 174.204 174.900 -0.003 0.000 1.256 74 G CA -0.331 44.767 45.100 -0.004 0.000 0.859 74 G HN 0.934 nan 8.290 nan 0.000 0.590 75 L N 1.847 123.070 121.223 -0.000 0.000 2.565 75 L HA 0.245 4.581 4.340 -0.007 0.000 0.275 75 L C 0.670 177.542 176.870 0.003 0.000 1.137 75 L CA -0.626 54.214 54.840 0.001 0.000 0.915 75 L CB 0.031 42.092 42.059 0.003 0.000 1.232 75 L HN 0.367 nan 8.230 nan 0.000 0.473 76 L N 6.976 128.200 121.223 0.002 0.000 2.667 76 L HA -0.028 4.307 4.340 -0.007 0.000 0.278 76 L C -0.088 176.788 176.870 0.009 0.000 1.217 76 L CA 0.932 55.774 54.840 0.004 0.000 0.935 76 L CB -0.326 41.734 42.059 0.002 0.000 1.193 76 L HN 0.534 nan 8.230 nan 0.000 0.493 77 I N 5.945 126.523 120.570 0.013 0.000 2.385 77 I HA 0.030 4.196 4.170 -0.007 0.000 0.294 77 I C 0.716 176.848 176.117 0.026 0.000 0.988 77 I CA -0.577 60.736 61.300 0.020 0.000 1.265 77 I CB 1.746 39.761 38.000 0.025 0.000 1.388 77 I HN 0.644 nan 8.210 nan 0.000 0.480 78 L N 5.463 126.701 121.223 0.026 0.000 2.185 78 L HA 0.147 4.482 4.340 -0.007 0.000 0.198 78 L C 0.428 177.320 176.870 0.036 0.000 1.079 78 L CA 1.421 56.277 54.840 0.028 0.000 0.780 78 L CB -0.089 41.983 42.059 0.020 0.000 0.955 78 L HN 0.619 nan 8.230 nan 0.000 0.462 79 N N 0.495 119.215 118.700 0.034 0.000 2.936 79 N HA 0.372 5.108 4.740 -0.007 0.000 0.243 79 N C -2.540 173.000 175.510 0.049 0.000 1.149 79 N CA -1.286 51.787 53.050 0.038 0.000 0.914 79 N CB 0.215 38.719 38.487 0.028 0.000 1.179 79 N HN 0.108 nan 8.380 nan 0.000 0.502 80 P HA -0.034 nan 4.420 nan 0.000 0.269 80 P C -0.503 176.850 177.300 0.088 0.000 1.211 80 P CA -0.175 62.980 63.100 0.092 0.000 0.781 80 P CB 0.483 32.271 31.700 0.147 0.000 0.877 81 K N 0.498 120.954 120.400 0.092 0.000 2.268 81 K HA 0.333 4.649 4.320 -0.007 0.000 0.276 81 K C 0.296 176.970 176.600 0.124 0.000 1.080 81 K CA -0.594 55.741 56.287 0.081 0.000 0.910 81 K CB 0.529 33.066 32.500 0.060 0.000 1.163 81 K HN 0.237 nan 8.250 nan 0.000 0.465 82 V N -1.124 118.862 119.914 0.120 0.000 3.539 82 V HA -0.037 4.079 4.120 -0.007 0.000 0.262 82 V C 1.514 177.657 176.094 0.081 0.000 1.381 82 V CA 0.553 62.967 62.300 0.190 0.000 1.060 82 V CB 0.042 32.012 31.823 0.245 0.000 0.842 82 V HN 0.825 nan 8.190 nan 0.000 0.445 83 D N 2.362 122.770 120.400 0.014 0.000 2.315 83 D HA -0.132 4.504 4.640 -0.007 0.000 0.211 83 D C 1.890 178.147 176.300 -0.071 0.000 0.977 83 D CA 1.781 55.751 54.000 -0.049 0.000 0.894 83 D CB -0.326 40.448 40.800 -0.043 0.000 0.910 83 D HN 0.548 nan 8.370 nan 0.000 0.490 84 G N 0.645 109.418 108.800 -0.045 0.000 2.408 84 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.215 84 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.215 84 G C 0.808 175.638 174.900 -0.116 0.000 1.156 84 G CA 0.514 45.578 45.100 -0.059 0.000 0.793 84 G HN 0.259 nan 8.290 nan 0.000 0.535 85 D N -0.195 120.102 120.400 -0.172 0.000 2.368 85 D HA 0.172 4.807 4.640 -0.007 0.000 0.218 85 D C 1.833 177.697 176.300 -0.726 0.000 1.112 85 D CA -0.455 53.337 54.000 -0.345 0.000 0.834 85 D CB 0.604 41.239 40.800 -0.275 0.000 0.953 85 D HN 0.084 nan 8.370 nan 0.000 0.505 86 L N 0.904 121.819 121.223 -0.514 0.000 2.051 86 L HA -0.199 4.137 4.340 -0.007 0.000 0.214 86 L C 0.867 177.478 176.870 -0.432 0.000 1.076 86 L CA 1.837 56.390 54.840 -0.478 0.000 0.758 86 L CB -0.281 41.584 42.059 -0.323 0.000 0.890 86 L HN -0.053 nan 8.230 nan 0.000 0.433 87 D N -1.142 119.022 120.400 -0.394 0.000 2.338 87 D HA -0.055 4.581 4.640 -0.007 0.000 0.239 87 D C 1.545 177.816 176.300 -0.049 0.000 1.095 87 D CA 0.562 54.318 54.000 -0.407 0.000 0.888 87 D CB 0.066 40.650 40.800 -0.361 0.000 0.899 87 D HN 0.416 nan 8.370 nan 0.000 0.525 88 K N -0.692 119.612 120.400 -0.159 0.000 2.373 88 K HA 0.078 4.393 4.320 -0.007 0.000 0.200 88 K C 0.150 176.844 176.600 0.156 0.000 1.054 88 K CA 0.019 56.292 56.287 -0.024 0.000 1.065 88 K CB 0.593 33.022 32.500 -0.120 0.000 0.886 88 K HN 0.097 nan 8.250 nan 0.000 0.546 89 Y N 0.789 121.210 120.300 0.200 0.000 2.596 89 Y HA 0.340 4.886 4.550 -0.006 0.000 0.316 89 Y C 0.968 176.963 175.900 0.158 0.000 1.156 89 Y CA -0.736 57.466 58.100 0.170 0.000 1.300 89 Y CB 0.186 38.718 38.460 0.119 0.000 1.130 89 Y HN 0.064 nan 8.280 nan 0.000 0.518 90 G N -0.643 108.330 108.800 0.288 0.000 2.435 90 G HA2 0.550 4.506 3.960 -0.007 0.000 0.296 90 G HA3 0.550 4.506 3.960 -0.007 0.000 0.296 90 G C -1.357 173.335 174.900 -0.346 0.000 1.240 90 G CA -1.041 44.016 45.100 -0.070 0.000 0.872 90 G HN -0.156 nan 8.290 nan 0.000 0.480 91 R N -1.196 118.797 120.500 -0.845 0.000 2.740 91 R HA 0.466 4.801 4.340 -0.007 0.000 0.273 91 R C -1.761 173.994 176.300 -0.909 0.000 0.998 91 R CA -0.778 54.940 56.100 -0.637 0.000 0.900 91 R CB 1.322 31.475 30.300 -0.245 0.000 1.223 91 R HN 0.509 nan 8.270 nan 0.000 0.466 92 Y N 1.232 121.335 120.300 -0.329 0.000 2.316 92 Y HA 0.236 4.782 4.550 -0.006 0.000 0.331 92 Y C 1.851 177.686 175.900 -0.109 0.000 1.083 92 Y CA 0.076 58.104 58.100 -0.119 0.000 1.206 92 Y CB 0.764 39.267 38.460 0.073 0.000 1.195 92 Y HN 0.513 nan 8.280 nan 0.000 0.497 93 I N 1.440 122.053 120.570 0.071 0.000 2.400 93 I HA -0.116 4.049 4.170 -0.007 0.000 0.248 93 I C 0.199 176.359 176.117 0.071 0.000 1.109 93 I CA 1.043 62.366 61.300 0.038 0.000 1.425 93 I CB 0.041 38.052 38.000 0.018 0.000 1.094 93 I HN 0.678 nan 8.210 nan 0.000 0.425 94 D N -1.462 119.001 120.400 0.104 0.000 3.009 94 D HA -0.010 4.626 4.640 -0.007 0.000 0.318 94 D C 0.236 176.562 176.300 0.043 0.000 1.273 94 D CA -0.345 53.692 54.000 0.061 0.000 1.001 94 D CB -0.262 40.563 40.800 0.042 0.000 1.411 94 D HN -0.016 nan 8.370 nan 0.000 0.577 95 D N -0.485 119.905 120.400 -0.017 0.000 2.351 95 D HA -0.143 4.493 4.640 -0.007 0.000 0.216 95 D C 0.786 177.053 176.300 -0.056 0.000 0.968 95 D CA 0.930 54.876 54.000 -0.090 0.000 0.899 95 D CB 0.289 41.047 40.800 -0.069 0.000 0.907 95 D HN 0.379 nan 8.370 nan 0.000 0.514 96 K N -0.554 119.878 120.400 0.053 0.000 2.511 96 K HA 0.269 4.585 4.320 -0.007 0.000 0.206 96 K C 0.547 177.240 176.600 0.156 0.000 1.333 96 K CA -0.138 56.206 56.287 0.094 0.000 0.957 96 K CB 1.513 34.046 32.500 0.056 0.000 1.172 96 K HN 0.063 nan 8.250 nan 0.000 0.547 97 I N 1.951 122.617 120.570 0.160 0.000 2.315 97 I HA 0.212 4.378 4.170 -0.007 0.000 0.291 97 I C -0.803 175.396 176.117 0.136 0.000 1.006 97 I CA -0.710 60.656 61.300 0.109 0.000 1.265 97 I CB 0.608 38.640 38.000 0.053 0.000 1.387 97 I HN -0.115 nan 8.210 nan 0.000 0.475 98 F N 7.915 127.780 119.950 -0.141 0.000 2.426 98 F HA 0.524 5.046 4.527 -0.008 0.000 0.348 98 F C -0.848 174.882 175.800 -0.116 0.000 1.124 98 F CA -0.858 56.959 58.000 -0.304 0.000 1.008 98 F CB 1.289 39.886 39.000 -0.672 0.000 1.139 98 F HN 0.275 nan 8.300 nan 0.000 0.452 99 L N 7.690 128.634 121.223 -0.465 0.000 2.282 99 L HA 0.620 4.955 4.340 -0.007 0.000 0.288 99 L C -1.202 175.536 176.870 -0.221 0.000 1.033 99 L CA -0.222 54.482 54.840 -0.226 0.000 0.807 99 L CB 0.853 42.802 42.059 -0.182 0.000 1.209 99 L HN 0.528 nan 8.230 nan 0.000 0.423 100 I N 5.236 125.799 120.570 -0.010 0.000 2.465 100 I HA 0.475 4.640 4.170 -0.007 0.000 0.291 100 I C -0.361 175.740 176.117 -0.027 0.000 1.014 100 I CA -0.751 60.565 61.300 0.027 0.000 1.093 100 I CB 1.695 39.758 38.000 0.105 0.000 1.267 100 I HN 0.526 nan 8.210 nan 0.000 0.431 101 R N 5.928 126.404 120.500 -0.040 0.000 2.288 101 R HA 0.402 4.738 4.340 -0.007 0.000 0.326 101 R C 0.555 176.818 176.300 -0.062 0.000 0.959 101 R CA -0.843 55.224 56.100 -0.054 0.000 0.834 101 R CB 1.602 31.868 30.300 -0.057 0.000 1.157 101 R HN 0.568 nan 8.270 nan 0.000 0.470 102 M N 1.138 120.686 119.600 -0.087 0.000 2.065 102 M HA -0.038 4.438 4.480 -0.007 0.000 0.259 102 M C 1.185 177.466 176.300 -0.032 0.000 1.071 102 M CA 1.801 57.045 55.300 -0.092 0.000 1.109 102 M CB -1.185 31.320 32.600 -0.158 0.000 1.313 102 M HN 0.935 nan 8.290 nan 0.000 0.408 103 G N 0.174 108.966 108.800 -0.012 0.000 2.710 103 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.668 103 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.668 103 G C -0.762 174.152 174.900 0.023 0.000 1.320 103 G CA -0.233 44.861 45.100 -0.009 0.000 0.860 103 G HN 0.501 nan 8.290 nan 0.000 0.538 104 E N -1.068 119.128 120.200 -0.007 0.000 2.277 104 E HA 0.611 4.957 4.350 -0.007 0.000 0.266 104 E C 1.124 177.681 176.600 -0.073 0.000 0.901 104 E CA -1.026 55.364 56.400 -0.017 0.000 0.782 104 E CB 1.652 31.339 29.700 -0.023 0.000 1.228 104 E HN 0.334 nan 8.360 nan 0.000 0.424 105 I N 2.638 123.155 120.570 -0.088 0.000 2.179 105 I HA -0.162 4.003 4.170 -0.007 0.000 0.242 105 I C 1.054 177.028 176.117 -0.239 0.000 1.088 105 I CA 1.251 62.462 61.300 -0.149 0.000 1.357 105 I CB -0.169 37.767 38.000 -0.107 0.000 1.051 105 I HN 0.731 nan 8.210 nan 0.000 0.409 106 K N 1.567 121.872 120.400 -0.159 0.000 3.393 106 K HA -0.242 4.073 4.320 -0.007 0.000 0.272 106 K C -0.182 176.332 176.600 -0.143 0.000 1.004 106 K CA 0.363 56.561 56.287 -0.148 0.000 0.764 106 K CB -1.054 31.336 32.500 -0.184 0.000 1.373 106 K HN 0.228 nan 8.250 nan 0.000 0.458 107 K N 0.334 120.692 120.400 -0.070 0.000 2.263 107 K HA 0.274 4.590 4.320 -0.007 0.000 0.272 107 K C 0.973 177.601 176.600 0.047 0.000 1.033 107 K CA 0.296 56.591 56.287 0.013 0.000 0.884 107 K CB 0.953 33.468 32.500 0.026 0.000 1.107 107 K HN 0.422 nan 8.250 nan 0.000 0.460 108 G N 1.791 110.647 108.800 0.093 0.000 3.159 108 G HA2 0.192 4.148 3.960 -0.007 0.000 0.232 108 G HA3 0.192 4.148 3.960 -0.007 0.000 0.232 108 G C 0.848 175.788 174.900 0.066 0.000 1.116 108 G CA 0.302 45.443 45.100 0.068 0.000 0.767 108 G HN 0.929 nan 8.290 nan 0.000 0.547 109 G N 0.598 109.455 108.800 0.094 0.000 2.267 109 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.257 109 G HA3 -0.373 3.583 3.960 -0.007 0.000 0.257 109 G C 1.835 176.753 174.900 0.029 0.000 0.998 109 G CA 1.410 46.545 45.100 0.059 0.000 0.620 109 G HN 1.203 nan 8.290 nan 0.000 0.529 110 S N 0.134 115.857 115.700 0.039 0.000 2.392 110 S HA -0.026 4.439 4.470 -0.007 0.000 0.225 110 S C 1.095 175.657 174.600 -0.063 0.000 1.041 110 S CA 1.987 60.189 58.200 0.004 0.000 1.100 110 S CB -0.228 62.990 63.200 0.031 0.000 1.029 110 S HN 0.767 nan 8.310 nan 0.000 0.424 111 Q N -0.242 119.471 119.800 -0.146 0.000 2.215 111 Q HA 0.540 4.876 4.340 -0.007 0.000 0.256 111 Q C -0.675 175.015 176.000 -0.517 0.000 0.972 111 Q CA -0.633 54.959 55.803 -0.352 0.000 0.889 111 Q CB 1.229 29.671 28.738 -0.493 0.000 1.281 111 Q HN 0.497 nan 8.270 nan 0.000 0.456 112 C N 2.144 121.191 119.300 -0.421 0.000 2.624 112 C HA 0.250 4.706 4.460 -0.007 0.000 0.397 112 C C -0.499 174.254 174.990 -0.394 0.000 1.331 112 C CA -0.078 58.763 59.018 -0.295 0.000 1.716 112 C CB -1.351 26.294 27.740 -0.158 0.000 2.452 112 C HN 0.762 nan 8.230 nan 0.000 0.586 113 Y N 3.489 123.790 120.300 0.001 0.000 2.706 113 Y HA 0.218 4.761 4.550 -0.012 0.000 0.255 113 Y C 1.927 177.833 175.900 0.009 0.000 1.163 113 Y CA -0.320 57.782 58.100 0.005 0.000 1.174 113 Y CB -0.495 37.968 38.460 0.005 0.000 1.200 113 Y HN 0.796 nan 8.280 nan 0.000 0.544 114 C N -0.707 118.655 119.300 0.103 0.000 2.432 114 C HA -0.124 4.331 4.460 -0.007 0.000 0.280 114 C C 2.791 177.826 174.990 0.075 0.000 1.353 114 C CA 1.000 60.062 59.018 0.073 0.000 1.766 114 C CB -0.681 27.080 27.740 0.034 0.000 1.924 114 C HN 0.547 nan 8.230 nan 0.000 0.509 115 R N 1.182 121.726 120.500 0.074 0.000 2.062 115 R HA -0.049 4.287 4.340 -0.007 0.000 0.226 115 R C 2.058 178.419 176.300 0.100 0.000 1.125 115 R CA 1.326 57.465 56.100 0.066 0.000 0.966 115 R CB -0.182 30.139 30.300 0.034 0.000 0.861 115 R HN 0.382 nan 8.270 nan 0.000 0.433 116 E N 0.303 120.580 120.200 0.128 0.000 2.038 116 E HA -0.170 4.176 4.350 -0.007 0.000 0.195 116 E C 1.470 178.159 176.600 0.148 0.000 1.000 116 E CA 1.868 58.353 56.400 0.143 0.000 0.803 116 E CB -0.350 29.436 29.700 0.143 0.000 0.750 116 E HN 0.459 nan 8.360 nan 0.000 0.448 117 N N -0.147 118.624 118.700 0.117 0.000 2.443 117 N HA -0.112 4.624 4.740 -0.007 0.000 0.184 117 N C 1.460 177.019 175.510 0.081 0.000 1.037 117 N CA 0.864 53.964 53.050 0.084 0.000 0.896 117 N CB -0.014 38.513 38.487 0.068 0.000 0.959 117 N HN 0.157 nan 8.380 nan 0.000 0.442 118 S N 0.035 115.797 115.700 0.104 0.000 2.425 118 S HA -0.045 4.420 4.470 -0.007 0.000 0.225 118 S C 1.698 176.379 174.600 0.135 0.000 1.024 118 S CA 0.013 58.270 58.200 0.095 0.000 0.951 118 S CB -0.383 62.869 63.200 0.087 0.000 0.796 118 S HN 0.282 nan 8.310 nan 0.000 0.498 119 F N 2.872 122.811 119.950 -0.018 0.000 2.098 119 F HA 0.170 4.692 4.527 -0.009 0.000 0.294 119 F C 2.004 177.769 175.800 -0.058 0.000 1.107 119 F CA 0.774 58.743 58.000 -0.052 0.000 1.234 119 F CB -0.523 38.424 39.000 -0.088 0.000 1.002 119 F HN 0.095 nan 8.300 nan 0.000 0.472 120 L N 0.170 121.334 121.223 -0.099 0.000 1.994 120 L HA -0.150 4.185 4.340 -0.007 0.000 0.208 120 L C 2.743 179.546 176.870 -0.112 0.000 1.071 120 L CA 2.040 56.773 54.840 -0.178 0.000 0.745 120 L CB -2.322 39.728 42.059 -0.015 0.000 0.892 120 L HN 0.350 nan 8.230 nan 0.000 0.431 121 G N -1.201 107.586 108.800 -0.022 0.000 2.450 121 G HA2 -0.284 3.671 3.960 -0.007 0.000 0.220 121 G HA3 -0.284 3.671 3.960 -0.007 0.000 0.220 121 G C 1.913 176.797 174.900 -0.026 0.000 1.130 121 G CA 1.127 46.226 45.100 -0.001 0.000 0.760 121 G HN 0.414 nan 8.290 nan 0.000 0.557 122 S N -0.373 115.299 115.700 -0.048 0.000 2.343 122 S HA -0.116 4.349 4.470 -0.007 0.000 0.219 122 S C 2.536 177.082 174.600 -0.091 0.000 1.033 122 S CA 1.575 59.751 58.200 -0.041 0.000 1.014 122 S CB -0.425 62.776 63.200 0.002 0.000 0.915 122 S HN 0.124 nan 8.310 nan 0.000 0.435 123 V N 1.762 121.544 119.914 -0.220 0.000 2.287 123 V HA -0.157 3.959 4.120 -0.007 0.000 0.248 123 V C 2.532 178.545 176.094 -0.135 0.000 1.053 123 V CA 1.968 64.136 62.300 -0.219 0.000 1.027 123 V CB -0.842 30.741 31.823 -0.400 0.000 0.646 123 V HN 0.440 nan 8.190 nan 0.000 0.447 124 V N -0.470 119.388 119.914 -0.093 0.000 2.332 124 V HA -0.294 3.822 4.120 -0.007 0.000 0.248 124 V C 2.666 178.816 176.094 0.093 0.000 1.055 124 V CA 2.446 64.758 62.300 0.020 0.000 1.038 124 V CB -0.763 31.094 31.823 0.058 0.000 0.651 124 V HN 0.611 nan 8.190 nan 0.000 0.450 125 S N -0.398 115.324 115.700 0.037 0.000 2.368 125 S HA -0.192 4.273 4.470 -0.007 0.000 0.225 125 S C 2.103 176.720 174.600 0.029 0.000 1.030 125 S CA 1.604 59.832 58.200 0.046 0.000 0.999 125 S CB -0.330 62.880 63.200 0.016 0.000 0.844 125 S HN 0.638 nan 8.310 nan 0.000 0.459 126 A N 0.742 123.547 122.820 -0.025 0.000 1.969 126 A HA 0.119 4.435 4.320 -0.007 0.000 0.218 126 A C 2.133 179.643 177.584 -0.124 0.000 1.169 126 A CA 1.049 53.048 52.037 -0.062 0.000 0.635 126 A CB -0.538 18.415 19.000 -0.078 0.000 0.810 126 A HN 0.561 nan 8.150 nan 0.000 0.445 127 L N -2.463 118.658 121.223 -0.170 0.000 2.072 127 L HA -0.055 4.281 4.340 -0.007 0.000 0.205 127 L C 2.268 178.958 176.870 -0.301 0.000 1.079 127 L CA 1.135 55.775 54.840 -0.333 0.000 0.752 127 L CB -0.352 41.446 42.059 -0.436 0.000 0.906 127 L HN 0.386 nan 8.230 nan 0.000 0.436 128 F N -0.991 118.902 119.950 -0.095 0.000 2.416 128 F HA -0.003 4.521 4.527 -0.004 0.000 0.296 128 F C 1.979 177.752 175.800 -0.044 0.000 1.099 128 F CA 0.864 58.828 58.000 -0.060 0.000 1.427 128 F CB 0.087 39.056 39.000 -0.051 0.000 1.079 128 F HN -0.095 nan 8.300 nan 0.000 0.536 129 L N -1.397 119.897 121.223 0.117 0.000 2.500 129 L HA 0.076 4.411 4.340 -0.007 0.000 0.219 129 L C 1.336 178.218 176.870 0.021 0.000 1.057 129 L CA 0.444 55.322 54.840 0.063 0.000 0.854 129 L CB -0.057 42.033 42.059 0.052 0.000 1.078 129 L HN -0.062 nan 8.230 nan 0.000 0.480 130 D N -0.782 119.614 120.400 -0.007 0.000 2.525 130 D HA 0.043 4.678 4.640 -0.007 0.000 0.248 130 D C 0.488 176.772 176.300 -0.028 0.000 1.000 130 D CA 0.336 54.325 54.000 -0.018 0.000 0.923 130 D CB 0.402 41.186 40.800 -0.025 0.000 1.101 130 D HN -0.028 nan 8.370 nan 0.000 0.493 131 K N 1.859 122.223 120.400 -0.061 0.000 2.382 131 K HA 0.125 4.441 4.320 -0.007 0.000 0.275 131 K C 1.031 177.627 176.600 -0.006 0.000 1.009 131 K CA 0.129 56.390 56.287 -0.044 0.000 0.970 131 K CB 1.285 33.720 32.500 -0.109 0.000 0.934 131 K HN 0.041 nan 8.250 nan 0.000 0.479 132 K N 1.301 121.717 120.400 0.026 0.000 2.314 132 K HA -0.022 4.293 4.320 -0.007 0.000 0.198 132 K C -0.063 176.568 176.600 0.052 0.000 1.045 132 K CA 0.408 56.716 56.287 0.035 0.000 0.988 132 K CB 0.218 32.740 32.500 0.036 0.000 0.783 132 K HN 0.497 nan 8.250 nan 0.000 0.484 133 E N 1.157 121.404 120.200 0.079 0.000 2.436 133 E HA 0.055 4.401 4.350 -0.007 0.000 0.262 133 E C -0.349 176.261 176.600 0.017 0.000 1.063 133 E CA -0.075 56.369 56.400 0.073 0.000 0.944 133 E CB 0.421 30.170 29.700 0.081 0.000 0.950 133 E HN 0.206 nan 8.360 nan 0.000 0.444 134 A N 1.898 124.667 122.820 -0.086 0.000 2.483 134 A HA 0.350 4.665 4.320 -0.007 0.000 0.238 134 A C -0.439 177.038 177.584 -0.179 0.000 1.070 134 A CA -0.345 51.535 52.037 -0.262 0.000 0.770 134 A CB 0.426 18.960 19.000 -0.776 0.000 1.008 134 A HN 0.312 nan 8.150 nan 0.000 0.497 135 V N 2.366 122.151 119.914 -0.214 0.000 2.709 135 V HA 0.493 4.608 4.120 -0.007 0.000 0.308 135 V C -0.703 175.275 176.094 -0.195 0.000 1.062 135 V CA -0.459 61.705 62.300 -0.228 0.000 0.901 135 V CB 2.043 33.556 31.823 -0.516 0.000 1.003 135 V HN 0.670 nan 8.190 nan 0.000 0.425 136 V N 5.372 125.212 119.914 -0.123 0.000 2.419 136 V HA 0.489 4.604 4.120 -0.007 0.000 0.287 136 V C -0.331 175.752 176.094 -0.018 0.000 1.017 136 V CA -0.259 62.008 62.300 -0.055 0.000 0.844 136 V CB 1.527 33.316 31.823 -0.056 0.000 1.011 136 V HN 0.891 nan 8.190 nan 0.000 0.429 137 M N 5.626 125.256 119.600 0.051 0.000 2.227 137 M HA 0.545 5.021 4.480 -0.007 0.000 0.335 137 M C -1.138 175.206 176.300 0.074 0.000 1.053 137 M CA -0.503 54.839 55.300 0.071 0.000 0.973 137 M CB 1.550 34.258 32.600 0.181 0.000 1.623 137 M HN 0.808 nan 8.290 nan 0.000 0.434 138 D N 6.335 126.758 120.400 0.039 0.000 2.217 138 D HA 0.690 5.326 4.640 -0.007 0.000 0.248 138 D C -0.805 175.529 176.300 0.058 0.000 1.008 138 D CA -0.395 53.632 54.000 0.044 0.000 0.914 138 D CB 1.694 42.516 40.800 0.036 0.000 1.182 138 D HN 0.841 nan 8.370 nan 0.000 0.451 139 M N -1.323 118.319 119.600 0.069 0.000 2.833 139 M HA 0.586 5.061 4.480 -0.007 0.000 0.270 139 M C -0.189 176.150 176.300 0.064 0.000 1.209 139 M CA -1.142 54.219 55.300 0.101 0.000 0.826 139 M CB 1.433 34.123 32.600 0.150 0.000 1.657 139 M HN 0.325 nan 8.290 nan 0.000 0.492 140 G N -0.009 108.825 108.800 0.056 0.000 2.651 140 G HA2 0.482 4.438 3.960 -0.007 0.000 0.260 140 G HA3 0.482 4.438 3.960 -0.007 0.000 0.260 140 G C 0.749 175.659 174.900 0.016 0.000 1.216 140 G CA -0.192 44.925 45.100 0.028 0.000 0.913 140 G HN 1.029 nan 8.290 nan 0.000 0.535 141 A N -0.563 122.263 122.820 0.011 0.000 2.178 141 A HA 0.120 4.436 4.320 -0.007 0.000 0.218 141 A C 2.360 179.941 177.584 -0.004 0.000 1.157 141 A CA 1.895 53.937 52.037 0.007 0.000 0.689 141 A CB -0.452 18.555 19.000 0.011 0.000 0.787 141 A HN 0.973 nan 8.150 nan 0.000 0.465 142 G N 0.247 109.039 108.800 -0.013 0.000 2.551 142 G HA2 0.172 4.128 3.960 -0.007 0.000 0.216 142 G HA3 0.172 4.128 3.960 -0.007 0.000 0.216 142 G C 0.897 175.775 174.900 -0.036 0.000 1.137 142 G CA 0.460 45.544 45.100 -0.027 0.000 0.798 142 G HN 1.422 nan 8.290 nan 0.000 0.536 143 I N -1.400 119.153 120.570 -0.027 0.000 6.697 143 I HA -0.309 3.856 4.170 -0.007 0.000 0.126 143 I C 0.552 176.639 176.117 -0.049 0.000 1.764 143 I CA 0.937 62.223 61.300 -0.024 0.000 2.245 143 I CB -1.647 36.333 38.000 -0.034 0.000 3.404 143 I HN 0.201 nan 8.210 nan 0.000 0.228 144 E N 0.318 120.463 120.200 -0.092 0.000 2.285 144 E HA -0.054 4.291 4.350 -0.007 0.000 0.194 144 E C 1.635 178.146 176.600 -0.149 0.000 0.997 144 E CA 1.136 57.452 56.400 -0.139 0.000 0.845 144 E CB -0.149 29.442 29.700 -0.182 0.000 0.782 144 E HN 0.754 nan 8.360 nan 0.000 0.491 145 H N 0.162 119.204 119.070 -0.047 0.000 2.491 145 H HA 0.011 4.568 4.556 0.001 0.000 0.290 145 H C 0.451 175.730 175.328 -0.081 0.000 1.050 145 H CA 0.636 56.655 56.048 -0.048 0.000 1.309 145 H CB -0.030 29.717 29.762 -0.026 0.000 1.392 145 H HN 0.139 nan 8.280 nan 0.000 0.554 146 L N 1.583 122.802 121.223 -0.008 0.000 2.371 146 L HA 0.121 4.456 4.340 -0.007 0.000 0.272 146 L C 1.258 178.075 176.870 -0.088 0.000 1.124 146 L CA -0.185 54.590 54.840 -0.108 0.000 0.816 146 L CB 1.389 43.350 42.059 -0.162 0.000 1.129 146 L HN 0.199 nan 8.230 nan 0.000 0.448 147 T N -0.891 113.603 114.554 -0.100 0.000 2.602 147 T HA 0.410 4.756 4.350 -0.007 0.000 0.235 147 T C 1.079 175.735 174.700 -0.073 0.000 0.882 147 T CA -0.826 61.232 62.100 -0.069 0.000 1.123 147 T CB 0.914 69.754 68.868 -0.047 0.000 1.662 147 T HN 0.520 nan 8.240 nan 0.000 0.536 148 R N 0.592 121.061 120.500 -0.052 0.000 2.062 148 R HA 0.257 4.593 4.340 -0.007 0.000 0.218 148 R C 2.541 178.814 176.300 -0.044 0.000 1.161 148 R CA 1.386 57.459 56.100 -0.045 0.000 0.994 148 R CB -1.552 28.730 30.300 -0.030 0.000 0.888 148 R HN 0.711 nan 8.270 nan 0.000 0.442 149 G N 1.317 110.096 108.800 -0.034 0.000 2.776 149 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.209 149 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.209 149 G C 1.117 175.999 174.900 -0.029 0.000 1.145 149 G CA 1.179 46.264 45.100 -0.024 0.000 0.791 149 G HN 0.573 nan 8.290 nan 0.000 0.530 150 T N -3.408 111.107 114.554 -0.066 0.000 3.000 150 T HA 0.432 4.777 4.350 -0.007 0.000 0.248 150 T C 2.468 177.062 174.700 -0.177 0.000 1.034 150 T CA 1.033 63.069 62.100 -0.106 0.000 1.060 150 T CB 0.158 68.922 68.868 -0.173 0.000 0.983 150 T HN 0.158 nan 8.240 nan 0.000 0.482 151 A N 3.175 125.902 122.820 -0.156 0.000 2.024 151 A HA -0.101 4.214 4.320 -0.007 0.000 0.220 151 A C 2.311 179.839 177.584 -0.093 0.000 1.164 151 A CA 1.778 53.725 52.037 -0.149 0.000 0.643 151 A CB -0.674 18.261 19.000 -0.109 0.000 0.806 151 A HN 0.800 nan 8.150 nan 0.000 0.451 152 K N -0.960 119.405 120.400 -0.057 0.000 2.366 152 K HA 0.328 4.644 4.320 -0.007 0.000 0.198 152 K C 1.599 178.198 176.600 -0.002 0.000 1.044 152 K CA 0.979 57.250 56.287 -0.026 0.000 0.973 152 K CB -0.200 32.290 32.500 -0.016 0.000 0.767 152 K HN 0.223 nan 8.250 nan 0.000 0.475 153 A N 1.426 124.251 122.820 0.009 0.000 2.178 153 A HA 0.175 4.490 4.320 -0.007 0.000 0.211 153 A C 0.637 178.302 177.584 0.135 0.000 1.157 153 A CA -0.137 51.948 52.037 0.080 0.000 0.780 153 A CB 0.143 19.224 19.000 0.134 0.000 0.828 153 A HN 0.094 nan 8.150 nan 0.000 0.476 154 V N 1.913 121.852 119.914 0.042 0.000 2.439 154 V HA 0.022 4.138 4.120 -0.007 0.000 0.271 154 V C 0.587 176.712 176.094 0.051 0.000 1.040 154 V CA -0.102 62.235 62.300 0.062 0.000 1.002 154 V CB 0.811 32.559 31.823 -0.125 0.000 1.000 154 V HN 0.450 nan 8.190 nan 0.000 0.477 155 D N 3.563 124.014 120.400 0.084 0.000 2.149 155 D HA 0.022 4.657 4.640 -0.007 0.000 0.201 155 D C 0.557 176.866 176.300 0.015 0.000 0.972 155 D CA 1.375 55.400 54.000 0.042 0.000 0.835 155 D CB 0.487 41.315 40.800 0.046 0.000 0.966 155 D HN 0.486 nan 8.370 nan 0.000 0.476 156 M N 0.167 119.778 119.600 0.018 0.000 2.365 156 M HA 0.229 4.704 4.480 -0.007 0.000 0.288 156 M C -2.023 174.267 176.300 -0.017 0.000 1.152 156 M CA -0.636 54.657 55.300 -0.012 0.000 0.948 156 M CB 2.473 35.061 32.600 -0.019 0.000 1.729 156 M HN -0.211 nan 8.290 nan 0.000 0.487 157 M N 5.780 125.349 119.600 -0.052 0.000 2.129 157 M HA 0.559 5.035 4.480 -0.007 0.000 0.348 157 M C -2.042 174.202 176.300 -0.094 0.000 1.116 157 M CA -0.093 55.167 55.300 -0.066 0.000 1.022 157 M CB 0.605 33.152 32.600 -0.089 0.000 1.599 157 M HN 0.592 nan 8.290 nan 0.000 0.449 158 I N 5.070 125.599 120.570 -0.068 0.000 2.330 158 I HA 0.531 4.697 4.170 -0.007 0.000 0.289 158 I C -0.248 175.824 176.117 -0.075 0.000 1.001 158 I CA -0.755 60.498 61.300 -0.077 0.000 1.193 158 I CB 1.395 39.376 38.000 -0.032 0.000 1.345 158 I HN 0.889 nan 8.210 nan 0.000 0.461 159 A N 7.160 129.900 122.820 -0.134 0.000 2.260 159 A HA 0.614 4.929 4.320 -0.007 0.000 0.308 159 A C -0.364 177.261 177.584 0.069 0.000 1.254 159 A CA -0.426 51.577 52.037 -0.057 0.000 0.874 159 A CB 0.621 19.535 19.000 -0.142 0.000 1.153 159 A HN 0.473 nan 8.150 nan 0.000 0.527 160 V N 5.182 125.138 119.914 0.070 0.000 2.383 160 V HA 0.482 4.597 4.120 -0.007 0.000 0.275 160 V C 0.261 176.411 176.094 0.092 0.000 1.036 160 V CA -0.025 62.324 62.300 0.082 0.000 0.889 160 V CB 0.144 31.997 31.823 0.050 0.000 0.985 160 V HN 0.798 nan 8.190 nan 0.000 0.459 161 I N 1.193 121.824 120.570 0.102 0.000 3.174 161 I HA 0.774 4.940 4.170 -0.007 0.000 0.313 161 I C -0.585 175.552 176.117 0.034 0.000 1.155 161 I CA -1.021 60.319 61.300 0.066 0.000 0.977 161 I CB 2.626 40.665 38.000 0.066 0.000 1.248 161 I HN 0.401 nan 8.210 nan 0.000 0.453 162 E N 2.201 122.408 120.200 0.011 0.000 2.222 162 E HA 0.391 4.737 4.350 -0.007 0.000 0.267 162 E C -2.357 174.232 176.600 -0.018 0.000 0.963 162 E CA -2.118 54.284 56.400 0.003 0.000 0.837 162 E CB 1.811 31.512 29.700 0.001 0.000 1.183 162 E HN 0.461 nan 8.360 nan 0.000 0.403 163 P HA 0.004 nan 4.420 nan 0.000 0.232 163 P C -1.483 175.793 177.300 -0.039 0.000 1.738 163 P CA 0.190 63.275 63.100 -0.026 0.000 0.948 163 P CB -0.426 31.270 31.700 -0.006 0.000 1.943 164 N N 0.837 119.502 118.700 -0.059 0.000 2.284 164 N HA 0.130 4.866 4.740 -0.007 0.000 0.289 164 N C 0.772 176.215 175.510 -0.112 0.000 1.179 164 N CA -0.769 52.239 53.050 -0.070 0.000 0.774 164 N CB 1.178 39.633 38.487 -0.052 0.000 1.548 164 N HN -0.283 nan 8.380 nan 0.000 0.473 165 L N 1.136 122.280 121.223 -0.133 0.000 2.043 165 L HA -0.190 4.145 4.340 -0.007 0.000 0.212 165 L C 1.978 178.770 176.870 -0.129 0.000 1.075 165 L CA 1.583 56.313 54.840 -0.183 0.000 0.752 165 L CB -1.654 40.315 42.059 -0.149 0.000 0.891 165 L HN 0.650 nan 8.230 nan 0.000 0.432 166 N N -0.472 118.179 118.700 -0.082 0.000 2.025 166 N HA -0.186 4.550 4.740 -0.007 0.000 0.194 166 N C 2.099 177.579 175.510 -0.050 0.000 1.044 166 N CA 1.743 54.760 53.050 -0.056 0.000 0.851 166 N CB -0.272 38.193 38.487 -0.038 0.000 1.036 166 N HN 0.238 nan 8.380 nan 0.000 0.422 167 S N 0.942 116.613 115.700 -0.048 0.000 2.370 167 S HA -0.007 4.459 4.470 -0.007 0.000 0.226 167 S C 2.102 176.678 174.600 -0.041 0.000 1.033 167 S CA 0.616 58.797 58.200 -0.031 0.000 1.011 167 S CB -0.255 62.931 63.200 -0.024 0.000 0.852 167 S HN 0.224 nan 8.310 nan 0.000 0.457 168 I N 1.128 121.644 120.570 -0.089 0.000 2.264 168 I HA -0.197 3.968 4.170 -0.007 0.000 0.248 168 I C 2.637 178.703 176.117 -0.085 0.000 1.111 168 I CA 1.386 62.609 61.300 -0.129 0.000 1.382 168 I CB -0.332 37.535 38.000 -0.221 0.000 1.060 168 I HN 0.323 nan 8.210 nan 0.000 0.418 169 K N 0.550 120.907 120.400 -0.072 0.000 2.097 169 K HA -0.143 4.173 4.320 -0.007 0.000 0.205 169 K C 2.081 178.682 176.600 0.002 0.000 1.050 169 K CA 1.642 57.907 56.287 -0.036 0.000 0.938 169 K CB -0.005 32.471 32.500 -0.040 0.000 0.718 169 K HN 0.231 nan 8.250 nan 0.000 0.442 170 T N -0.014 114.543 114.554 0.005 0.000 2.746 170 T HA -0.099 4.246 4.350 -0.007 0.000 0.267 170 T C 1.709 176.449 174.700 0.066 0.000 1.039 170 T CA 1.385 63.500 62.100 0.026 0.000 1.142 170 T CB -0.453 68.427 68.868 0.020 0.000 0.866 170 T HN 0.501 nan 8.240 nan 0.000 0.444 171 G N 1.519 110.381 108.800 0.103 0.000 2.459 171 G HA2 -0.147 3.808 3.960 -0.007 0.000 0.217 171 G HA3 -0.147 3.808 3.960 -0.007 0.000 0.217 171 G C 1.493 176.564 174.900 0.284 0.000 1.183 171 G CA 0.507 45.764 45.100 0.261 0.000 0.776 171 G HN 0.442 nan 8.290 nan 0.000 0.552 172 L N 0.263 121.600 121.223 0.191 0.000 2.079 172 L HA -0.132 4.204 4.340 -0.007 0.000 0.210 172 L C 2.663 179.592 176.870 0.099 0.000 1.081 172 L CA 1.343 56.282 54.840 0.164 0.000 0.752 172 L CB -0.410 41.698 42.059 0.082 0.000 0.896 172 L HN 0.232 nan 8.230 nan 0.000 0.433 173 N N 0.272 119.011 118.700 0.065 0.000 2.244 173 N HA -0.112 4.623 4.740 -0.007 0.000 0.183 173 N C 1.769 177.295 175.510 0.026 0.000 1.016 173 N CA 0.864 53.936 53.050 0.035 0.000 0.866 173 N CB 0.009 38.508 38.487 0.022 0.000 0.980 173 N HN 0.243 nan 8.380 nan 0.000 0.430 174 I N 0.166 120.757 120.570 0.036 0.000 2.315 174 I HA -0.190 3.976 4.170 -0.007 0.000 0.248 174 I C 2.212 178.318 176.117 -0.017 0.000 1.117 174 I CA 0.962 62.265 61.300 0.005 0.000 1.404 174 I CB -0.258 37.745 38.000 0.004 0.000 1.071 174 I HN 0.325 nan 8.210 nan 0.000 0.419 175 E N 1.341 121.540 120.200 -0.002 0.000 2.153 175 E HA -0.245 4.100 4.350 -0.007 0.000 0.194 175 E C 2.232 178.827 176.600 -0.009 0.000 0.988 175 E CA 1.090 57.474 56.400 -0.027 0.000 0.811 175 E CB 0.143 29.859 29.700 0.026 0.000 0.746 175 E HN 0.198 nan 8.360 nan 0.000 0.466 176 K N 0.644 121.050 120.400 0.009 0.000 1.973 176 K HA -0.126 4.189 4.320 -0.007 0.000 0.212 176 K C 2.281 178.874 176.600 -0.011 0.000 1.047 176 K CA 1.367 57.656 56.287 0.004 0.000 0.937 176 K CB -0.528 31.978 32.500 0.010 0.000 0.721 176 K HN 0.248 nan 8.250 nan 0.000 0.440 177 L N 0.661 121.876 121.223 -0.014 0.000 2.129 177 L HA -0.229 4.106 4.340 -0.007 0.000 0.212 177 L C 2.607 179.455 176.870 -0.037 0.000 1.087 177 L CA 1.370 56.195 54.840 -0.025 0.000 0.757 177 L CB -0.583 41.461 42.059 -0.025 0.000 0.896 177 L HN 0.218 nan 8.230 nan 0.000 0.434 178 A N 0.385 123.180 122.820 -0.042 0.000 1.855 178 A HA -0.074 4.242 4.320 -0.007 0.000 0.215 178 A C 2.450 180.003 177.584 -0.051 0.000 1.191 178 A CA 1.646 53.648 52.037 -0.057 0.000 0.613 178 A CB -1.262 17.696 19.000 -0.070 0.000 0.829 178 A HN 0.410 nan 8.150 nan 0.000 0.442 179 G N -0.218 108.558 108.800 -0.040 0.000 2.421 179 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.216 179 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.216 179 G C 1.088 175.971 174.900 -0.028 0.000 1.171 179 G CA 1.201 46.282 45.100 -0.032 0.000 0.775 179 G HN 0.424 nan 8.290 nan 0.000 0.543 180 D N 0.599 120.984 120.400 -0.025 0.000 2.203 180 D HA -0.120 4.515 4.640 -0.007 0.000 0.199 180 D C 2.183 178.466 176.300 -0.028 0.000 0.997 180 D CA 1.014 55.000 54.000 -0.023 0.000 0.863 180 D CB -0.191 40.597 40.800 -0.020 0.000 0.928 180 D HN 0.474 nan 8.370 nan 0.000 0.458 181 L N -3.874 117.327 121.223 -0.037 0.000 2.653 181 L HA 0.529 4.864 4.340 -0.007 0.000 0.231 181 L C 1.209 178.052 176.870 -0.046 0.000 1.153 181 L CA 0.052 54.866 54.840 -0.043 0.000 0.933 181 L CB -0.282 41.745 42.059 -0.054 0.000 1.175 181 L HN -0.010 nan 8.230 nan 0.000 0.473 182 G N 0.488 109.264 108.800 -0.040 0.000 2.171 182 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.238 182 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.238 182 G C -0.017 174.857 174.900 -0.045 0.000 1.039 182 G CA 0.164 45.242 45.100 -0.038 0.000 0.759 182 G HN 0.390 nan 8.290 nan 0.000 0.501 183 I N 0.554 121.093 120.570 -0.052 0.000 2.301 183 I HA 0.183 4.349 4.170 -0.007 0.000 0.292 183 I C 1.671 177.760 176.117 -0.046 0.000 1.046 183 I CA -0.656 60.608 61.300 -0.058 0.000 1.282 183 I CB 0.989 38.944 38.000 -0.076 0.000 1.409 183 I HN 0.106 nan 8.210 nan 0.000 0.484 184 K N 4.898 125.276 120.400 -0.037 0.000 1.980 184 K HA -0.130 4.186 4.320 -0.007 0.000 0.223 184 K C 0.186 176.766 176.600 -0.033 0.000 1.052 184 K CA 1.579 57.849 56.287 -0.029 0.000 0.974 184 K CB -0.065 32.423 32.500 -0.020 0.000 0.734 184 K HN 0.459 nan 8.250 nan 0.000 0.447 185 K N 1.093 121.471 120.400 -0.037 0.000 2.213 185 K HA 0.352 4.667 4.320 -0.007 0.000 0.270 185 K C -1.229 175.328 176.600 -0.071 0.000 1.002 185 K CA -0.452 55.808 56.287 -0.045 0.000 0.868 185 K CB 2.232 34.711 32.500 -0.036 0.000 1.093 185 K HN -0.149 nan 8.250 nan 0.000 0.454 186 V N 4.479 124.334 119.914 -0.098 0.000 2.443 186 V HA 0.405 4.521 4.120 -0.007 0.000 0.293 186 V C -0.315 175.640 176.094 -0.232 0.000 1.021 186 V CA -0.927 61.270 62.300 -0.172 0.000 0.848 186 V CB 1.411 33.117 31.823 -0.195 0.000 0.998 186 V HN 0.681 nan 8.190 nan 0.000 0.424 187 R N 2.637 122.987 120.500 -0.250 0.000 2.892 187 R HA 0.640 4.975 4.340 -0.007 0.000 0.265 187 R C -1.505 174.606 176.300 -0.315 0.000 1.025 187 R CA -0.779 55.193 56.100 -0.213 0.000 0.982 187 R CB 2.244 32.500 30.300 -0.072 0.000 1.185 187 R HN 0.571 nan 8.270 nan 0.000 0.484 188 Y N -0.786 119.518 120.300 0.007 0.000 2.457 188 Y HA 0.512 5.056 4.550 -0.009 0.000 0.333 188 Y C 0.143 176.050 175.900 0.012 0.000 1.119 188 Y CA -0.773 57.333 58.100 0.010 0.000 1.143 188 Y CB 1.906 40.374 38.460 0.014 0.000 1.230 188 Y HN 0.056 nan 8.280 nan 0.000 0.469 189 V N 4.584 124.613 119.914 0.192 0.000 2.447 189 V HA 0.290 4.406 4.120 -0.007 0.000 0.292 189 V C -0.799 175.361 176.094 0.110 0.000 1.021 189 V CA -0.800 61.568 62.300 0.114 0.000 0.850 189 V CB 1.280 33.145 31.823 0.069 0.000 1.005 189 V HN 0.497 nan 8.190 nan 0.000 0.426 190 I N 4.388 125.012 120.570 0.089 0.000 2.337 190 I HA 0.326 4.492 4.170 -0.007 0.000 0.291 190 I C 0.425 176.574 176.117 0.054 0.000 1.046 190 I CA 0.347 61.684 61.300 0.062 0.000 1.324 190 I CB 0.510 38.535 38.000 0.042 0.000 1.409 190 I HN 0.669 nan 8.210 nan 0.000 0.494 191 N N 5.780 124.505 118.700 0.042 0.000 2.443 191 N HA 0.212 4.948 4.740 -0.007 0.000 0.293 191 N C -0.327 175.204 175.510 0.035 0.000 1.159 191 N CA -0.537 52.527 53.050 0.023 0.000 0.904 191 N CB 1.095 39.581 38.487 -0.003 0.000 1.214 191 N HN 0.422 nan 8.380 nan 0.000 0.513 192 K N 0.096 120.522 120.400 0.043 0.000 3.117 192 K HA -0.120 4.196 4.320 -0.007 0.000 0.269 192 K C -0.778 175.910 176.600 0.147 0.000 1.098 192 K CA 0.039 56.417 56.287 0.151 0.000 0.785 192 K CB -1.812 30.791 32.500 0.171 0.000 1.242 192 K HN 0.256 nan 8.250 nan 0.000 0.491 193 V N 1.205 121.188 119.914 0.115 0.000 2.479 193 V HA -0.001 4.115 4.120 -0.007 0.000 0.281 193 V C 1.639 177.801 176.094 0.114 0.000 1.031 193 V CA 0.446 62.799 62.300 0.087 0.000 1.038 193 V CB 1.004 32.871 31.823 0.074 0.000 0.981 193 V HN 0.334 nan 8.190 nan 0.000 0.478 194 R N 2.994 123.529 120.500 0.059 0.000 2.225 194 R HA 0.218 4.553 4.340 -0.007 0.000 0.194 194 R C 0.564 176.885 176.300 0.036 0.000 0.957 194 R CA 0.390 56.515 56.100 0.042 0.000 1.042 194 R CB 0.282 30.542 30.300 -0.067 0.000 1.004 194 R HN 0.930 nan 8.270 nan 0.000 0.509 195 N N -1.034 117.681 118.700 0.025 0.000 2.825 195 N HA 0.140 4.875 4.740 -0.007 0.000 0.253 195 N C 0.354 175.878 175.510 0.024 0.000 1.426 195 N CA -0.593 52.471 53.050 0.023 0.000 0.851 195 N CB 1.263 39.755 38.487 0.009 0.000 1.470 195 N HN -0.245 nan 8.380 nan 0.000 0.517 196 I N 0.406 120.990 120.570 0.023 0.000 2.286 196 I HA -0.216 3.950 4.170 -0.007 0.000 0.248 196 I C 2.686 178.814 176.117 0.018 0.000 1.115 196 I CA 1.194 62.508 61.300 0.023 0.000 1.392 196 I CB -0.291 37.721 38.000 0.021 0.000 1.065 196 I HN 0.657 nan 8.210 nan 0.000 0.418 197 K N 1.401 121.810 120.400 0.014 0.000 2.044 197 K HA -0.258 4.058 4.320 -0.007 0.000 0.210 197 K C 1.964 178.573 176.600 0.015 0.000 1.049 197 K CA 1.874 58.168 56.287 0.012 0.000 0.927 197 K CB -0.052 32.453 32.500 0.007 0.000 0.713 197 K HN 0.319 nan 8.250 nan 0.000 0.443 198 E N 0.205 120.413 120.200 0.013 0.000 2.160 198 E HA -0.193 4.152 4.350 -0.007 0.000 0.195 198 E C 1.800 178.412 176.600 0.020 0.000 0.991 198 E CA 1.424 57.831 56.400 0.013 0.000 0.810 198 E CB 0.079 29.784 29.700 0.007 0.000 0.742 198 E HN 0.424 nan 8.360 nan 0.000 0.466 199 E N 0.565 120.778 120.200 0.022 0.000 2.150 199 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 199 E C 1.844 178.457 176.600 0.021 0.000 0.985 199 E CA 0.770 57.185 56.400 0.024 0.000 0.814 199 E CB 0.024 29.740 29.700 0.027 0.000 0.752 199 E HN 0.205 nan 8.360 nan 0.000 0.466 200 K N 0.551 120.963 120.400 0.020 0.000 2.076 200 K HA -0.081 4.234 4.320 -0.007 0.000 0.204 200 K C 2.194 178.810 176.600 0.026 0.000 1.051 200 K CA 0.499 56.795 56.287 0.015 0.000 0.949 200 K CB -0.157 32.350 32.500 0.011 0.000 0.726 200 K HN 0.007 nan 8.250 nan 0.000 0.443 201 L N 1.759 123.011 121.223 0.048 0.000 2.127 201 L HA -0.184 4.151 4.340 -0.007 0.000 0.211 201 L C 1.911 178.872 176.870 0.152 0.000 1.089 201 L CA 1.477 56.385 54.840 0.113 0.000 0.757 201 L CB -0.266 41.844 42.059 0.084 0.000 0.899 201 L HN 0.128 nan 8.230 nan 0.000 0.434 202 I N -0.379 120.229 120.570 0.063 0.000 2.193 202 I HA -0.252 3.914 4.170 -0.007 0.000 0.240 202 I C 2.359 178.488 176.117 0.020 0.000 1.084 202 I CA 1.299 62.617 61.300 0.032 0.000 1.365 202 I CB -1.178 36.824 38.000 0.003 0.000 1.064 202 I HN 0.301 nan 8.210 nan 0.000 0.410 203 K N 0.539 120.945 120.400 0.009 0.000 2.281 203 K HA -0.199 4.116 4.320 -0.007 0.000 0.203 203 K C 2.057 178.637 176.600 -0.035 0.000 1.046 203 K CA 0.896 57.179 56.287 -0.008 0.000 0.938 203 K CB -0.046 32.452 32.500 -0.004 0.000 0.737 203 K HN 0.198 nan 8.250 nan 0.000 0.458 204 K N 0.346 120.711 120.400 -0.059 0.000 2.305 204 K HA -0.066 4.250 4.320 -0.007 0.000 0.199 204 K C 0.977 177.397 176.600 -0.299 0.000 1.047 204 K CA 0.928 57.108 56.287 -0.179 0.000 0.976 204 K CB 0.310 32.667 32.500 -0.238 0.000 0.765 204 K HN 0.321 nan 8.250 nan 0.000 0.474 205 H N -0.584 118.453 119.070 -0.056 0.000 2.652 205 H HA 0.284 4.836 4.556 -0.007 0.000 0.274 205 H C -0.173 175.095 175.328 -0.099 0.000 1.021 205 H CA 0.039 56.045 56.048 -0.071 0.000 1.187 205 H CB 0.922 30.635 29.762 -0.082 0.000 1.505 205 H HN 0.004 nan 8.280 nan 0.000 0.530 206 L N 2.065 123.281 121.223 -0.011 0.000 2.472 206 L HA 0.334 4.669 4.340 -0.007 0.000 0.260 206 L C -2.513 174.350 176.870 -0.011 0.000 0.963 206 L CA -2.004 52.805 54.840 -0.052 0.000 0.829 206 L CB 3.254 45.208 42.059 -0.174 0.000 1.348 206 L HN -0.111 nan 8.230 nan 0.000 0.408 207 P HA 0.071 nan 4.420 nan 0.000 0.276 207 P C 0.072 177.396 177.300 0.040 0.000 1.230 207 P CA -0.210 62.907 63.100 0.029 0.000 0.776 207 P CB 1.685 33.409 31.700 0.040 0.000 0.888 208 E N 2.813 123.029 120.200 0.028 0.000 2.187 208 E HA -0.248 4.098 4.350 -0.007 0.000 0.199 208 E C 1.199 177.824 176.600 0.041 0.000 1.004 208 E CA 2.019 58.438 56.400 0.032 0.000 0.813 208 E CB -0.440 29.273 29.700 0.022 0.000 0.736 208 E HN 0.513 nan 8.360 nan 0.000 0.468 209 D N -1.138 119.286 120.400 0.040 0.000 2.349 209 D HA -0.082 4.553 4.640 -0.007 0.000 0.224 209 D C 1.228 177.560 176.300 0.053 0.000 1.029 209 D CA 0.403 54.426 54.000 0.038 0.000 0.879 209 D CB 0.043 40.859 40.800 0.027 0.000 0.906 209 D HN 0.021 nan 8.370 nan 0.000 0.528 210 K N -0.039 120.413 120.400 0.087 0.000 2.361 210 K HA 0.340 4.655 4.320 -0.007 0.000 0.194 210 K C 0.454 177.167 176.600 0.187 0.000 1.032 210 K CA -0.007 56.362 56.287 0.137 0.000 1.048 210 K CB 0.513 33.146 32.500 0.221 0.000 0.842 210 K HN 0.187 nan 8.250 nan 0.000 0.526 211 I N 1.708 122.365 120.570 0.145 0.000 2.304 211 I HA 0.020 4.185 4.170 -0.007 0.000 0.291 211 I C 0.487 176.655 176.117 0.085 0.000 1.018 211 I CA -0.418 60.967 61.300 0.141 0.000 1.260 211 I CB 1.298 39.358 38.000 0.100 0.000 1.390 211 I HN -0.065 nan 8.210 nan 0.000 0.475 212 L N 5.593 126.862 121.223 0.078 0.000 2.109 212 L HA 0.247 4.582 4.340 -0.007 0.000 0.207 212 L C 1.016 177.913 176.870 0.046 0.000 1.086 212 L CA 1.024 55.889 54.840 0.042 0.000 0.760 212 L CB -0.739 41.336 42.059 0.026 0.000 0.910 212 L HN 0.838 nan 8.230 nan 0.000 0.437 213 G N -2.134 106.704 108.800 0.062 0.000 2.317 213 G HA2 0.315 4.271 3.960 -0.007 0.000 0.293 213 G HA3 0.315 4.271 3.960 -0.007 0.000 0.293 213 G C -1.674 173.268 174.900 0.071 0.000 1.287 213 G CA -0.660 44.478 45.100 0.063 0.000 0.850 213 G HN -0.128 nan 8.290 nan 0.000 0.515 214 I N 0.217 120.832 120.570 0.075 0.000 2.608 214 I HA 0.556 4.721 4.170 -0.007 0.000 0.295 214 I C -0.680 175.493 176.117 0.094 0.000 1.049 214 I CA -0.953 60.394 61.300 0.077 0.000 1.063 214 I CB 2.318 40.360 38.000 0.070 0.000 1.248 214 I HN 0.309 nan 8.210 nan 0.000 0.424 215 I N 7.391 128.016 120.570 0.092 0.000 2.439 215 I HA 0.349 4.514 4.170 -0.007 0.000 0.285 215 I C -2.381 173.792 176.117 0.092 0.000 1.021 215 I CA -1.879 59.489 61.300 0.113 0.000 1.091 215 I CB 2.064 40.129 38.000 0.108 0.000 1.242 215 I HN 0.213 nan 8.210 nan 0.000 0.439 216 P HA 0.013 nan 4.420 nan 0.000 0.276 216 P C -0.963 176.416 177.300 0.131 0.000 1.252 216 P CA -0.270 62.907 63.100 0.128 0.000 0.802 216 P CB 0.775 32.553 31.700 0.131 0.000 1.035 217 Y N 2.135 122.463 120.300 0.046 0.000 2.526 217 Y HA 0.162 4.707 4.550 -0.008 0.000 0.330 217 Y C 0.151 176.116 175.900 0.108 0.000 1.156 217 Y CA 0.639 58.766 58.100 0.043 0.000 1.419 217 Y CB 0.034 38.511 38.460 0.028 0.000 1.250 217 Y HN 0.308 nan 8.280 nan 0.000 0.540 218 N N 5.056 123.433 118.700 -0.538 0.000 2.500 218 N HA 0.060 4.796 4.740 -0.007 0.000 0.291 218 N C 0.115 175.394 175.510 -0.384 0.000 1.092 218 N CA -0.346 52.550 53.050 -0.257 0.000 0.890 218 N CB 1.564 40.104 38.487 0.089 0.000 1.466 218 N HN 0.826 nan 8.380 nan 0.000 0.507 219 E N 2.163 122.171 120.200 -0.320 0.000 2.331 219 E HA -0.115 4.230 4.350 -0.007 0.000 0.199 219 E C 1.519 178.049 176.600 -0.117 0.000 1.008 219 E CA 0.743 57.042 56.400 -0.168 0.000 0.843 219 E CB 0.037 29.729 29.700 -0.014 0.000 0.761 219 E HN 0.621 nan 8.360 nan 0.000 0.507 220 L N -0.467 120.661 121.223 -0.157 0.000 1.971 220 L HA -0.176 4.159 4.340 -0.007 0.000 0.215 220 L C 1.805 178.521 176.870 -0.258 0.000 1.072 220 L CA 1.814 56.513 54.840 -0.236 0.000 0.758 220 L CB -0.759 41.078 42.059 -0.368 0.000 0.889 220 L HN 0.205 nan 8.230 nan 0.000 0.433 221 F N -0.562 119.242 119.950 -0.243 0.000 2.147 221 F HA -0.301 4.222 4.527 -0.006 0.000 0.301 221 F C 2.335 178.037 175.800 -0.163 0.000 1.084 221 F CA 1.726 59.580 58.000 -0.244 0.000 1.268 221 F CB -0.679 38.159 39.000 -0.270 0.000 1.009 221 F HN 0.110 nan 8.300 nan 0.000 0.486 222 I N 0.090 120.687 120.570 0.046 0.000 2.193 222 I HA -0.230 3.936 4.170 -0.007 0.000 0.240 222 I C 2.466 178.581 176.117 -0.002 0.000 1.084 222 I CA 1.638 62.954 61.300 0.026 0.000 1.365 222 I CB -0.660 37.359 38.000 0.032 0.000 1.064 222 I HN 0.229 nan 8.210 nan 0.000 0.410 223 E N 1.154 121.336 120.200 -0.029 0.000 2.047 223 E HA -0.204 4.142 4.350 -0.007 0.000 0.191 223 E C 2.211 178.783 176.600 -0.047 0.000 0.987 223 E CA 1.046 57.425 56.400 -0.034 0.000 0.799 223 E CB -0.453 29.222 29.700 -0.041 0.000 0.752 223 E HN 0.246 nan 8.360 nan 0.000 0.449 224 L N 1.927 123.101 121.223 -0.081 0.000 2.012 224 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 224 L C 2.765 179.605 176.870 -0.051 0.000 1.073 224 L CA 1.888 56.676 54.840 -0.087 0.000 0.748 224 L CB -1.178 40.790 42.059 -0.152 0.000 0.891 224 L HN 0.208 nan 8.230 nan 0.000 0.431 225 S N -0.433 115.245 115.700 -0.037 0.000 2.359 225 S HA -0.198 4.268 4.470 -0.007 0.000 0.222 225 S C 2.000 176.601 174.600 0.002 0.000 1.038 225 S CA 1.416 59.613 58.200 -0.004 0.000 1.051 225 S CB -0.486 62.726 63.200 0.020 0.000 0.944 225 S HN 0.380 nan 8.310 nan 0.000 0.433 226 L N 2.117 123.341 121.223 0.002 0.000 2.261 226 L HA -0.043 4.292 4.340 -0.007 0.000 0.216 226 L C 1.771 178.641 176.870 -0.000 0.000 1.114 226 L CA 2.167 57.010 54.840 0.005 0.000 0.777 226 L CB -0.926 41.136 42.059 0.006 0.000 0.910 226 L HN 0.607 nan 8.230 nan 0.000 0.440 227 K N -1.742 118.654 120.400 -0.008 0.000 2.397 227 K HA 0.243 4.558 4.320 -0.007 0.000 0.202 227 K C 1.171 177.766 176.600 -0.008 0.000 1.022 227 K CA 0.594 56.875 56.287 -0.009 0.000 1.141 227 K CB 0.261 32.752 32.500 -0.016 0.000 0.857 227 K HN 0.207 nan 8.250 nan 0.000 0.514 228 G N 1.370 110.168 108.800 -0.003 0.000 2.267 228 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.257 228 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.257 228 G C -0.201 174.698 174.900 -0.002 0.000 0.998 228 G CA 0.440 45.541 45.100 0.002 0.000 0.620 228 G HN 0.538 nan 8.290 nan 0.000 0.529 229 E N 1.051 121.243 120.200 -0.014 0.000 2.422 229 E HA 0.298 4.644 4.350 -0.007 0.000 0.260 229 E C 0.446 177.035 176.600 -0.019 0.000 1.108 229 E CA -0.146 56.242 56.400 -0.019 0.000 0.943 229 E CB 0.652 30.331 29.700 -0.035 0.000 0.961 229 E HN 0.424 nan 8.360 nan 0.000 0.443 230 E N 1.881 122.075 120.200 -0.009 0.000 2.366 230 E HA 0.004 4.349 4.350 -0.007 0.000 0.266 230 E C 0.848 177.424 176.600 -0.040 0.000 1.051 230 E CA -0.082 56.323 56.400 0.008 0.000 0.884 230 E CB 0.787 30.514 29.700 0.045 0.000 1.006 230 E HN 0.537 nan 8.360 nan 0.000 0.417 231 I N -0.209 120.326 120.570 -0.060 0.000 2.429 231 I HA 0.093 4.258 4.170 -0.007 0.000 0.247 231 I C 0.431 176.352 176.117 -0.327 0.000 1.099 231 I CA -0.030 61.118 61.300 -0.254 0.000 1.422 231 I CB -0.071 37.740 38.000 -0.314 0.000 1.112 231 I HN 0.277 nan 8.210 nan 0.000 0.430 232 W N 3.692 125.049 121.300 0.095 0.000 2.387 232 W HA 0.515 5.170 4.660 -0.009 0.000 0.310 232 W C -0.519 176.158 176.519 0.263 0.000 1.181 232 W CA -0.197 57.286 57.345 0.229 0.000 1.333 232 W CB 0.530 30.127 29.460 0.228 0.000 1.286 232 W HN 0.203 nan 8.180 nan 0.000 0.455 233 Q N 1.019 121.050 119.800 0.385 0.000 2.391 233 Q HA 0.128 4.464 4.340 -0.007 0.000 0.279 233 Q C 0.838 176.672 176.000 -0.277 0.000 1.028 233 Q CA -0.609 55.200 55.803 0.010 0.000 0.836 233 Q CB 2.010 30.727 28.738 -0.035 0.000 1.414 233 Q HN 0.422 nan 8.270 nan 0.000 0.397 234 S N -0.592 114.739 115.700 -0.615 0.000 2.462 234 S HA -0.247 4.219 4.470 -0.007 0.000 0.243 234 S C 1.713 176.174 174.600 -0.231 0.000 1.003 234 S CA 1.985 59.829 58.200 -0.593 0.000 0.970 234 S CB -0.767 62.171 63.200 -0.437 0.000 0.762 234 S HN 0.861 nan 8.310 nan 0.000 0.510 235 T N 0.205 114.661 114.554 -0.165 0.000 2.746 235 T HA -0.106 4.240 4.350 -0.007 0.000 0.267 235 T C 0.941 175.594 174.700 -0.079 0.000 1.039 235 T CA 0.982 63.019 62.100 -0.104 0.000 1.142 235 T CB -0.938 67.871 68.868 -0.100 0.000 0.866 235 T HN 0.444 nan 8.240 nan 0.000 0.444 236 N N 2.859 121.519 118.700 -0.067 0.000 2.468 236 N HA 0.119 4.854 4.740 -0.007 0.000 0.265 236 N C -1.963 173.588 175.510 0.069 0.000 1.199 236 N CA -1.690 51.316 53.050 -0.074 0.000 0.928 236 N CB 1.614 39.989 38.487 -0.187 0.000 1.059 236 N HN 0.052 nan 8.380 nan 0.000 0.467 237 P HA -0.099 nan 4.420 nan 0.000 0.214 237 P C 0.829 178.254 177.300 0.209 0.000 1.163 237 P CA 1.707 64.870 63.100 0.104 0.000 0.883 237 P CB 0.011 31.749 31.700 0.063 0.000 0.788 238 A N -1.449 121.510 122.820 0.231 0.000 2.148 238 A HA -0.239 4.077 4.320 -0.007 0.000 0.222 238 A C 2.010 179.890 177.584 0.493 0.000 1.161 238 A CA 1.294 53.546 52.037 0.359 0.000 0.662 238 A CB -1.991 17.304 19.000 0.491 0.000 0.799 238 A HN 0.124 nan 8.150 nan 0.000 0.466 239 F N -0.263 119.913 119.950 0.376 0.000 2.202 239 F HA -0.164 4.359 4.527 -0.007 0.000 0.301 239 F C 2.306 178.260 175.800 0.257 0.000 1.082 239 F CA 1.750 59.999 58.000 0.415 0.000 1.313 239 F CB -0.191 38.986 39.000 0.295 0.000 1.024 239 F HN 0.115 nan 8.300 nan 0.000 0.495 240 V N 0.351 120.516 119.914 0.418 0.000 2.358 240 V HA -0.321 3.794 4.120 -0.007 0.000 0.246 240 V C 1.850 178.092 176.094 0.247 0.000 1.047 240 V CA 2.666 65.133 62.300 0.279 0.000 1.035 240 V CB -0.582 31.345 31.823 0.175 0.000 0.658 240 V HN 0.410 nan 8.190 nan 0.000 0.452 241 N N 0.150 118.986 118.700 0.227 0.000 2.069 241 N HA -0.192 4.544 4.740 -0.007 0.000 0.191 241 N C 1.612 177.208 175.510 0.143 0.000 1.031 241 N CA 1.818 54.977 53.050 0.183 0.000 0.852 241 N CB -0.466 38.135 38.487 0.189 0.000 1.018 241 N HN 0.472 nan 8.380 nan 0.000 0.423 242 L N 0.832 122.114 121.223 0.099 0.000 2.012 242 L HA -0.225 4.110 4.340 -0.007 0.000 0.210 242 L C 2.292 179.139 176.870 -0.038 0.000 1.073 242 L CA 1.824 56.608 54.840 -0.093 0.000 0.748 242 L CB -0.959 40.811 42.059 -0.482 0.000 0.891 242 L HN 0.407 nan 8.230 nan 0.000 0.431 243 H N -0.581 118.450 119.070 -0.066 0.000 2.353 243 H HA -0.198 4.353 4.556 -0.007 0.000 0.298 243 H C 1.691 177.088 175.328 0.116 0.000 1.103 243 H CA 2.198 58.282 56.048 0.060 0.000 1.293 243 H CB -0.151 29.698 29.762 0.145 0.000 1.372 243 H HN 0.425 nan 8.280 nan 0.000 0.501 244 D N 0.645 121.196 120.400 0.252 0.000 2.097 244 D HA -0.118 4.518 4.640 -0.007 0.000 0.195 244 D C 2.648 178.970 176.300 0.037 0.000 0.989 244 D CA 1.132 55.227 54.000 0.158 0.000 0.827 244 D CB -0.347 40.557 40.800 0.172 0.000 0.966 244 D HN 0.447 nan 8.370 nan 0.000 0.456 245 I N 0.115 120.713 120.570 0.046 0.000 2.208 245 I HA -0.311 3.854 4.170 -0.007 0.000 0.245 245 I C 2.339 178.456 176.117 -0.000 0.000 1.097 245 I CA 0.944 62.257 61.300 0.021 0.000 1.363 245 I CB -0.188 37.827 38.000 0.025 0.000 1.051 245 I HN 0.017 nan 8.210 nan 0.000 0.413 246 Y N 1.590 121.807 120.300 -0.138 0.000 2.114 246 Y HA -0.299 4.246 4.550 -0.008 0.000 0.284 246 Y C 2.660 178.472 175.900 -0.147 0.000 1.143 246 Y CA 1.591 59.598 58.100 -0.156 0.000 1.135 246 Y CB -0.369 37.969 38.460 -0.203 0.000 0.980 246 Y HN 0.125 nan 8.280 nan 0.000 0.499 247 Q N 0.798 120.400 119.800 -0.330 0.000 2.096 247 Q HA -0.234 4.102 4.340 -0.007 0.000 0.204 247 Q C 2.307 178.150 176.000 -0.262 0.000 0.982 247 Q CA 1.920 57.500 55.803 -0.372 0.000 0.850 247 Q CB -0.515 28.065 28.738 -0.263 0.000 0.901 247 Q HN 0.527 nan 8.270 nan 0.000 0.422 248 K N 0.515 120.818 120.400 -0.162 0.000 2.063 248 K HA -0.118 4.197 4.320 -0.007 0.000 0.208 248 K C 2.162 178.687 176.600 -0.125 0.000 1.048 248 K CA 0.829 57.054 56.287 -0.102 0.000 0.928 248 K CB -0.210 32.261 32.500 -0.048 0.000 0.713 248 K HN 0.182 nan 8.250 nan 0.000 0.442 249 L N 0.588 121.712 121.223 -0.165 0.000 2.027 249 L HA -0.179 4.156 4.340 -0.007 0.000 0.206 249 L C 2.307 179.063 176.870 -0.191 0.000 1.074 249 L CA 1.206 55.955 54.840 -0.153 0.000 0.745 249 L CB -0.220 41.758 42.059 -0.134 0.000 0.898 249 L HN 0.121 nan 8.230 nan 0.000 0.433 250 R N 0.115 120.414 120.500 -0.335 0.000 2.105 250 R HA -0.143 4.193 4.340 -0.007 0.000 0.239 250 R C 2.214 178.420 176.300 -0.157 0.000 1.135 250 R CA 1.586 57.515 56.100 -0.285 0.000 0.967 250 R CB -0.995 29.048 30.300 -0.430 0.000 0.861 250 R HN 0.470 nan 8.270 nan 0.000 0.442 251 L N -0.080 121.057 121.223 -0.144 0.000 2.056 251 L HA -0.122 4.214 4.340 -0.007 0.000 0.207 251 L C 2.382 179.215 176.870 -0.063 0.000 1.078 251 L CA 1.237 56.025 54.840 -0.087 0.000 0.749 251 L CB -0.359 41.656 42.059 -0.073 0.000 0.901 251 L HN 0.182 nan 8.230 nan 0.000 0.433 252 E N -0.328 119.833 120.200 -0.065 0.000 2.208 252 E HA -0.136 4.209 4.350 -0.007 0.000 0.193 252 E C 2.081 178.658 176.600 -0.038 0.000 0.988 252 E CA 0.656 57.029 56.400 -0.045 0.000 0.828 252 E CB 0.313 29.988 29.700 -0.042 0.000 0.763 252 E HN 0.216 nan 8.360 nan 0.000 0.478 253 V N -0.266 119.621 119.914 -0.046 0.000 2.426 253 V HA 0.177 4.293 4.120 -0.007 0.000 0.242 253 V C 1.175 177.260 176.094 -0.016 0.000 1.036 253 V CA 0.940 63.224 62.300 -0.026 0.000 1.044 253 V CB -0.360 31.450 31.823 -0.022 0.000 0.688 253 V HN 0.545 nan 8.190 nan 0.000 0.462 254 G N 0.000 108.784 108.800 -0.027 0.000 5.446 254 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 254 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 254 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925