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 1g5g_1_D DATA FIRST_RESID 33 DATA SEQUENCE DGRPLAAAGI VVTGDKAVNI YTSSQTGSII IKLLPNMPKD KEAcAKAPLE DATA SEQUENCE AYNRTLTTLL TPLGDSIRRI QESXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGL SQLAVAVGKM DATA SEQUENCE QQFVNDQFNK TAQELDcIKI TQQVGVELNL YLTELTTVFG PQITSPALTQ DATA SEQUENCE LTIQALYNLA GGNMDYLLTK LGVGNNQLSS LISSGLITGN PILYDSQTQL DATA SEQUENCE LGIQVTLPSV GNLNNMRATY LETLSVSTTK GFASALVPKV VTQVGSVIEE DATA SEQUENCE LDTSYcIETD LDLYcTRIVT FPMSPGIYSc LSGNTSAcMY SKTEGALTTP DATA SEQUENCE YMTLKGSVIA NcKMTTcRcA DPPGIISQNY GEAVSLIDRQ ScNILSLDGI DATA SEQUENCE TLRLSGEFDA TYQKNISIQD SQ 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.321 176.300 0.035 0.000 2.045 33 D CA 0.000 54.025 54.000 0.041 0.000 0.868 33 D CB 0.000 40.826 40.800 0.043 0.000 0.688 34 G N 0.980 109.799 108.800 0.032 0.000 2.693 34 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 34 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 34 G C -0.277 174.641 174.900 0.030 0.000 1.354 34 G CA -0.140 44.977 45.100 0.028 0.000 0.873 34 G HN 0.215 nan 8.290 nan 0.000 0.562 35 R N 0.644 121.161 120.500 0.028 0.000 2.698 35 R HA 0.253 4.593 4.340 0.000 0.000 0.422 35 R C -1.443 174.876 176.300 0.032 0.000 1.073 35 R CA -0.466 55.652 56.100 0.030 0.000 1.054 35 R CB 1.238 31.555 30.300 0.029 0.000 1.373 35 R HN 0.440 nan 8.270 nan 0.000 0.593 36 P HA -0.085 nan 4.420 nan 0.000 0.224 36 P C 1.191 178.516 177.300 0.042 0.000 1.157 36 P CA 0.749 63.869 63.100 0.034 0.000 0.799 36 P CB 0.219 31.936 31.700 0.030 0.000 0.809 37 L N -3.540 117.707 121.223 0.041 0.000 2.551 37 L HA 0.256 4.596 4.340 0.000 0.000 0.228 37 L C 2.261 179.162 176.870 0.051 0.000 1.153 37 L CA 0.943 55.811 54.840 0.046 0.000 0.851 37 L CB -1.362 40.718 42.059 0.036 0.000 0.959 37 L HN -0.206 nan 8.230 nan 0.000 0.451 38 A N 1.450 124.299 122.820 0.047 0.000 1.902 38 A HA -0.063 4.257 4.320 0.000 0.000 0.217 38 A C 2.576 180.197 177.584 0.063 0.000 1.181 38 A CA 1.774 53.840 52.037 0.049 0.000 0.623 38 A CB -0.731 18.294 19.000 0.041 0.000 0.818 38 A HN 0.559 nan 8.150 nan 0.000 0.443 39 A N -0.638 122.221 122.820 0.065 0.000 2.125 39 A HA 0.256 4.576 4.320 0.000 0.000 0.219 39 A C 2.084 179.735 177.584 0.111 0.000 1.156 39 A CA 1.632 53.716 52.037 0.078 0.000 0.671 39 A CB -0.602 18.440 19.000 0.070 0.000 0.794 39 A HN 1.081 nan 8.150 nan 0.000 0.459 40 A N -2.054 120.839 122.820 0.123 0.000 2.275 40 A HA 0.444 4.764 4.320 0.000 0.000 0.212 40 A C 1.701 179.409 177.584 0.207 0.000 1.201 40 A CA 1.061 53.222 52.037 0.207 0.000 0.843 40 A CB -0.700 18.399 19.000 0.166 0.000 0.873 40 A HN 1.759 nan 8.150 nan 0.000 0.492 41 G N -1.053 107.827 108.800 0.132 0.000 2.175 41 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 41 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 41 G C 0.010 174.933 174.900 0.038 0.000 0.982 41 G CA 0.203 45.363 45.100 0.101 0.000 0.641 41 G HN 0.403 nan 8.290 nan 0.000 0.527 42 I N 1.357 121.941 120.570 0.024 0.000 2.301 42 I HA 0.500 4.670 4.170 0.000 0.000 0.292 42 I C 0.495 176.628 176.117 0.026 0.000 1.046 42 I CA -0.436 60.868 61.300 0.007 0.000 1.282 42 I CB 1.620 39.617 38.000 -0.004 0.000 1.409 42 I HN -0.038 nan 8.210 nan 0.000 0.484 43 V N 7.998 127.928 119.914 0.028 0.000 2.427 43 V HA 0.363 4.483 4.120 0.000 0.000 0.286 43 V C -0.160 175.959 176.094 0.041 0.000 1.034 43 V CA -0.634 61.687 62.300 0.036 0.000 0.893 43 V CB 2.114 33.960 31.823 0.038 0.000 0.982 43 V HN 0.365 nan 8.190 nan 0.000 0.452 44 V N 6.979 126.920 119.914 0.044 0.000 2.339 44 V HA 0.139 4.259 4.120 0.000 0.000 0.261 44 V C 1.518 177.646 176.094 0.056 0.000 1.058 44 V CA 0.648 62.981 62.300 0.055 0.000 0.897 44 V CB 0.831 32.684 31.823 0.050 0.000 1.052 44 V HN 1.143 nan 8.190 nan 0.000 0.480 45 T N 1.796 116.393 114.554 0.073 0.000 2.777 45 T HA 0.145 4.495 4.350 0.000 0.000 0.266 45 T C 0.841 175.557 174.700 0.026 0.000 1.040 45 T CA 0.852 62.982 62.100 0.050 0.000 1.141 45 T CB 0.135 69.037 68.868 0.057 0.000 0.868 45 T HN 0.864 nan 8.240 nan 0.000 0.444 46 G N 0.087 108.929 108.800 0.071 0.000 2.673 46 G HA2 0.480 4.440 3.960 0.000 0.000 0.292 46 G HA3 0.480 4.440 3.960 0.000 0.000 0.292 46 G C -2.466 172.508 174.900 0.123 0.000 1.450 46 G CA -0.553 44.561 45.100 0.023 0.000 0.837 46 G HN 0.248 nan 8.290 nan 0.000 0.505 47 D N 0.223 120.664 120.400 0.068 0.000 2.649 47 D HA 0.590 5.230 4.640 0.000 0.000 0.249 47 D C -0.680 175.654 176.300 0.057 0.000 1.112 47 D CA -0.197 53.857 54.000 0.090 0.000 0.850 47 D CB 1.971 42.802 40.800 0.053 0.000 1.399 47 D HN 0.383 nan 8.370 nan 0.000 0.503 48 K N 1.302 121.752 120.400 0.084 0.000 2.512 48 K HA 0.721 5.041 4.320 0.000 0.000 0.263 48 K C -0.623 175.988 176.600 0.018 0.000 0.966 48 K CA -1.022 55.286 56.287 0.035 0.000 0.851 48 K CB 2.088 34.613 32.500 0.043 0.000 1.395 48 K HN 0.428 nan 8.250 nan 0.000 0.440 49 A N 0.938 123.744 122.820 -0.024 0.000 2.272 49 A HA 0.650 4.970 4.320 0.000 0.000 0.275 49 A C -0.573 176.982 177.584 -0.049 0.000 1.096 49 A CA -0.430 51.588 52.037 -0.032 0.000 0.822 49 A CB 0.614 19.588 19.000 -0.043 0.000 1.088 49 A HN 0.323 nan 8.150 nan 0.000 0.495 50 V N 1.623 121.517 119.914 -0.033 0.000 2.709 50 V HA 0.469 4.589 4.120 0.000 0.000 0.308 50 V C -0.601 175.494 176.094 0.001 0.000 1.062 50 V CA -0.820 61.466 62.300 -0.024 0.000 0.901 50 V CB 1.806 33.629 31.823 -0.000 0.000 1.003 50 V HN 1.012 nan 8.190 nan 0.000 0.425 51 N N 4.027 122.748 118.700 0.036 0.000 2.396 51 N HA 0.575 5.315 4.740 0.000 0.000 0.275 51 N C -1.726 173.906 175.510 0.202 0.000 1.218 51 N CA -0.795 52.328 53.050 0.122 0.000 0.812 51 N CB 2.792 41.398 38.487 0.198 0.000 1.592 51 N HN 0.304 nan 8.380 nan 0.000 0.480 52 I N 1.331 122.002 120.570 0.169 0.000 2.577 52 I HA 0.433 4.603 4.170 0.000 0.000 0.305 52 I C -0.325 175.927 176.117 0.225 0.000 0.986 52 I CA -0.458 60.932 61.300 0.148 0.000 1.189 52 I CB 0.672 38.694 38.000 0.037 0.000 1.355 52 I HN 0.643 nan 8.210 nan 0.000 0.476 53 Y N 1.521 121.858 120.300 0.062 0.000 2.655 53 Y HA 0.783 5.333 4.550 0.000 0.000 0.336 53 Y C -1.164 174.741 175.900 0.008 0.000 1.154 53 Y CA -0.954 57.164 58.100 0.030 0.000 1.055 53 Y CB 1.695 40.166 38.460 0.019 0.000 1.295 53 Y HN 0.439 nan 8.280 nan 0.000 0.465 54 T N 1.218 115.789 114.554 0.028 0.000 3.105 54 T HA 0.267 4.617 4.350 0.000 0.000 0.321 54 T C -1.101 173.654 174.700 0.092 0.000 1.135 54 T CA -0.902 61.156 62.100 -0.070 0.000 1.053 54 T CB 1.389 70.215 68.868 -0.070 0.000 1.133 54 T HN 0.627 nan 8.240 nan 0.000 0.463 55 S N 2.164 117.921 115.700 0.095 0.000 4.069 55 S HA 0.118 4.588 4.470 0.000 0.000 0.192 55 S C 1.595 176.218 174.600 0.039 0.000 1.441 55 S CA -0.406 57.851 58.200 0.096 0.000 0.994 55 S CB -0.375 62.891 63.200 0.111 0.000 1.456 55 S HN 0.778 nan 8.310 nan 0.000 0.458 56 S N 1.055 116.770 115.700 0.025 0.000 2.444 56 S HA 0.104 4.574 4.470 0.000 0.000 0.223 56 S C 0.846 175.451 174.600 0.008 0.000 1.054 56 S CA -0.298 57.907 58.200 0.010 0.000 0.947 56 S CB -0.235 62.966 63.200 0.001 0.000 0.850 56 S HN 0.531 nan 8.310 nan 0.000 0.527 57 Q N 1.110 120.913 119.800 0.005 0.000 2.614 57 Q HA 0.368 4.708 4.340 0.000 0.000 0.244 57 Q C -0.038 175.964 176.000 0.004 0.000 1.097 57 Q CA 0.775 56.578 55.803 -0.000 0.000 0.986 57 Q CB 0.180 28.910 28.738 -0.013 0.000 1.308 57 Q HN 0.531 nan 8.270 nan 0.000 0.546 58 T N -2.311 112.246 114.554 0.005 0.000 2.749 58 T HA 0.653 5.003 4.350 0.000 0.000 0.310 58 T C -1.366 173.343 174.700 0.014 0.000 1.496 58 T CA 0.016 62.122 62.100 0.010 0.000 1.006 58 T CB 1.812 70.688 68.868 0.013 0.000 1.457 58 T HN 0.831 nan 8.240 nan 0.000 0.497 59 G N 0.745 109.556 108.800 0.020 0.000 2.576 59 G HA2 0.613 4.573 3.960 0.000 0.000 0.290 59 G HA3 0.613 4.573 3.960 0.000 0.000 0.290 59 G C -1.252 173.666 174.900 0.031 0.000 1.442 59 G CA -0.052 45.064 45.100 0.026 0.000 0.792 59 G HN 1.512 nan 8.290 nan 0.000 0.491 60 S N -0.766 114.954 115.700 0.034 0.000 2.547 60 S HA 0.772 5.242 4.470 0.000 0.000 0.281 60 S C -0.933 173.691 174.600 0.041 0.000 1.118 60 S CA -0.725 57.495 58.200 0.033 0.000 0.947 60 S CB 1.842 65.055 63.200 0.023 0.000 1.053 60 S HN 0.663 nan 8.310 nan 0.000 0.482 61 I N 3.023 123.619 120.570 0.042 0.000 2.389 61 I HA 0.459 4.629 4.170 0.000 0.000 0.288 61 I C -0.879 175.227 176.117 -0.018 0.000 0.999 61 I CA -0.793 60.536 61.300 0.047 0.000 1.129 61 I CB 1.627 39.703 38.000 0.126 0.000 1.288 61 I HN 0.729 nan 8.210 nan 0.000 0.444 62 I N 8.076 128.635 120.570 -0.018 0.000 2.354 62 I HA 0.445 4.616 4.170 0.000 0.000 0.286 62 I C -0.619 175.462 176.117 -0.060 0.000 1.007 62 I CA -0.410 60.866 61.300 -0.041 0.000 1.167 62 I CB 0.630 38.626 38.000 -0.008 0.000 1.320 62 I HN 0.452 nan 8.210 nan 0.000 0.458 63 I N 7.518 128.001 120.570 -0.144 0.000 2.428 63 I HA 0.240 4.410 4.170 0.000 0.000 0.289 63 I C 0.019 176.123 176.117 -0.021 0.000 1.019 63 I CA -0.394 60.815 61.300 -0.152 0.000 1.351 63 I CB 0.918 38.673 38.000 -0.409 0.000 1.412 63 I HN 0.459 nan 8.210 nan 0.000 0.513 64 K N 6.307 126.745 120.400 0.063 0.000 2.357 64 K HA 0.334 4.654 4.320 0.000 0.000 0.251 64 K C 0.699 177.425 176.600 0.211 0.000 1.069 64 K CA -0.290 56.061 56.287 0.106 0.000 0.994 64 K CB 0.895 33.444 32.500 0.082 0.000 1.411 64 K HN 0.565 nan 8.250 nan 0.000 0.450 65 L N 1.790 123.134 121.223 0.203 0.000 2.081 65 L HA -0.164 4.176 4.340 0.000 0.000 0.212 65 L C 0.624 177.763 176.870 0.448 0.000 1.080 65 L CA 1.214 56.238 54.840 0.306 0.000 0.754 65 L CB -0.284 41.909 42.059 0.224 0.000 0.893 65 L HN 0.463 nan 8.230 nan 0.000 0.433 66 L N 1.781 123.158 121.223 0.257 0.000 2.260 66 L HA 0.272 4.612 4.340 0.000 0.000 0.289 66 L C -1.728 175.141 176.870 -0.000 0.000 1.057 66 L CA -1.942 52.965 54.840 0.112 0.000 0.811 66 L CB 0.686 42.783 42.059 0.065 0.000 1.184 66 L HN -0.087 nan 8.230 nan 0.000 0.429 67 P HA -0.006 nan 4.420 nan 0.000 0.271 67 P C -0.990 176.208 177.300 -0.169 0.000 1.244 67 P CA -0.439 62.493 63.100 -0.279 0.000 0.793 67 P CB 0.554 31.967 31.700 -0.478 0.000 0.984 68 N N 1.677 120.287 118.700 -0.150 0.000 2.415 68 N HA 0.139 4.879 4.740 0.000 0.000 0.250 68 N C 0.407 175.858 175.510 -0.098 0.000 1.127 68 N CA 0.047 53.039 53.050 -0.097 0.000 0.945 68 N CB -0.024 38.419 38.487 -0.073 0.000 1.196 68 N HN 0.341 nan 8.380 nan 0.000 0.499 69 M N 1.898 121.446 119.600 -0.087 0.000 2.228 69 M HA 0.340 4.820 4.480 0.000 0.000 0.326 69 M C -1.569 174.698 176.300 -0.055 0.000 1.122 69 M CA -1.508 53.746 55.300 -0.076 0.000 1.161 69 M CB -0.736 31.821 32.600 -0.072 0.000 1.437 69 M HN 0.202 nan 8.290 nan 0.000 0.465 70 P HA 0.262 nan 4.420 nan 0.000 0.276 70 P C -0.956 176.327 177.300 -0.030 0.000 1.252 70 P CA -0.492 62.587 63.100 -0.036 0.000 0.802 70 P CB 0.409 32.089 31.700 -0.033 0.000 1.035 71 K N 2.309 122.695 120.400 -0.024 0.000 2.412 71 K HA 0.045 4.365 4.320 0.000 0.000 0.284 71 K C 0.226 176.816 176.600 -0.018 0.000 1.046 71 K CA 0.177 56.453 56.287 -0.020 0.000 0.999 71 K CB -0.061 32.429 32.500 -0.016 0.000 0.941 71 K HN 0.489 nan 8.250 nan 0.000 0.474 72 D N 2.289 122.679 120.400 -0.017 0.000 3.245 72 D HA -0.291 4.349 4.640 0.000 0.000 0.196 72 D C 0.084 176.375 176.300 -0.015 0.000 1.370 72 D CA 1.608 55.599 54.000 -0.014 0.000 1.087 72 D CB -0.171 40.623 40.800 -0.011 0.000 0.612 72 D HN 0.758 nan 8.370 nan 0.000 0.704 73 K N -0.068 120.325 120.400 -0.013 0.000 3.185 73 K HA -0.317 4.003 4.320 0.000 0.000 0.298 73 K C 1.237 177.828 176.600 -0.014 0.000 1.178 73 K CA 1.747 58.026 56.287 -0.013 0.000 0.882 73 K CB -1.174 31.317 32.500 -0.015 0.000 1.218 73 K HN 0.630 nan 8.250 nan 0.000 0.454 74 E N 0.916 121.107 120.200 -0.014 0.000 2.250 74 E HA 0.016 4.366 4.350 0.000 0.000 0.192 74 E C 2.010 178.604 176.600 -0.009 0.000 0.986 74 E CA 0.687 57.078 56.400 -0.015 0.000 0.849 74 E CB 0.034 29.724 29.700 -0.016 0.000 0.797 74 E HN 0.360 nan 8.360 nan 0.000 0.482 75 A N 1.312 124.128 122.820 -0.006 0.000 1.940 75 A HA -0.276 4.044 4.320 0.000 0.000 0.221 75 A C 2.421 180.005 177.584 -0.001 0.000 1.190 75 A CA 1.910 53.945 52.037 -0.003 0.000 0.647 75 A CB -1.177 17.822 19.000 -0.002 0.000 0.821 75 A HN 0.577 nan 8.150 nan 0.000 0.457 76 c N -1.405 117.193 118.600 -0.003 0.000 2.489 76 c HA 0.219 4.789 4.570 0.000 0.000 0.279 76 c C 3.237 177.326 174.090 -0.002 0.000 1.266 76 c CA 0.493 56.821 56.329 -0.001 0.000 1.707 76 c CB -1.399 41.109 42.510 -0.003 0.000 2.059 76 c HN 0.728 nan 8.230 nan 0.000 0.481 77 A N 0.252 123.067 122.820 -0.008 0.000 2.121 77 A HA -0.164 4.156 4.320 0.000 0.000 0.218 77 A C 2.180 179.759 177.584 -0.009 0.000 1.154 77 A CA 1.370 53.399 52.037 -0.013 0.000 0.679 77 A CB -0.602 18.382 19.000 -0.026 0.000 0.795 77 A HN 0.689 nan 8.150 nan 0.000 0.458 78 K N -0.126 120.272 120.400 -0.004 0.000 2.103 78 K HA -0.158 4.162 4.320 0.000 0.000 0.207 78 K C 2.199 178.808 176.600 0.014 0.000 1.048 78 K CA 1.094 57.383 56.287 0.003 0.000 0.930 78 K CB -0.305 32.198 32.500 0.005 0.000 0.716 78 K HN 0.449 nan 8.250 nan 0.000 0.444 79 A N 2.030 124.859 122.820 0.015 0.000 1.841 79 A HA -0.143 4.177 4.320 0.000 0.000 0.216 79 A C -0.411 177.194 177.584 0.035 0.000 1.199 79 A CA 1.747 53.797 52.037 0.023 0.000 0.621 79 A CB -1.679 17.333 19.000 0.020 0.000 0.835 79 A HN 0.337 nan 8.150 nan 0.000 0.445 80 P HA -0.115 nan 4.420 nan 0.000 0.216 80 P C 1.782 179.131 177.300 0.081 0.000 1.153 80 P CA 1.108 64.242 63.100 0.057 0.000 0.844 80 P CB -0.200 31.526 31.700 0.044 0.000 0.787 81 L N 0.369 121.614 121.223 0.038 0.000 2.021 81 L HA -0.217 4.123 4.340 0.000 0.000 0.215 81 L C 2.660 179.592 176.870 0.103 0.000 1.074 81 L CA 2.086 56.942 54.840 0.026 0.000 0.760 81 L CB -1.136 40.910 42.059 -0.021 0.000 0.889 81 L HN -0.137 nan 8.230 nan 0.000 0.433 82 E N -0.510 119.736 120.200 0.077 0.000 2.038 82 E HA -0.251 4.100 4.350 0.000 0.000 0.195 82 E C 2.151 178.815 176.600 0.106 0.000 1.000 82 E CA 1.706 58.155 56.400 0.081 0.000 0.803 82 E CB -0.484 29.248 29.700 0.053 0.000 0.750 82 E HN 0.581 nan 8.360 nan 0.000 0.448 83 A N -0.270 122.611 122.820 0.102 0.000 1.892 83 A HA -0.247 4.073 4.320 0.000 0.000 0.218 83 A C 2.242 179.905 177.584 0.132 0.000 1.188 83 A CA 1.933 54.027 52.037 0.096 0.000 0.631 83 A CB -1.137 17.913 19.000 0.083 0.000 0.822 83 A HN 0.530 nan 8.150 nan 0.000 0.447 84 Y N 1.164 121.485 120.300 0.034 0.000 2.070 84 Y HA -0.256 4.294 4.550 0.000 0.000 0.279 84 Y C 2.143 178.071 175.900 0.046 0.000 1.134 84 Y CA 2.302 60.428 58.100 0.044 0.000 1.113 84 Y CB -0.774 37.721 38.460 0.057 0.000 0.981 84 Y HN 0.397 nan 8.280 nan 0.000 0.487 85 N N 0.238 119.244 118.700 0.509 0.000 2.513 85 N HA -0.196 4.544 4.740 0.000 0.000 0.187 85 N C 1.901 177.495 175.510 0.141 0.000 1.056 85 N CA 1.139 54.390 53.050 0.336 0.000 0.907 85 N CB -0.280 38.351 38.487 0.239 0.000 0.954 85 N HN 0.477 nan 8.380 nan 0.000 0.445 86 R N -0.804 119.754 120.500 0.095 0.000 2.052 86 R HA -0.025 4.315 4.340 0.000 0.000 0.224 86 R C 2.238 178.541 176.300 0.005 0.000 1.149 86 R CA 1.717 57.846 56.100 0.049 0.000 0.962 86 R CB -0.660 29.666 30.300 0.044 0.000 0.856 86 R HN 0.401 nan 8.270 nan 0.000 0.433 87 T N -0.190 114.343 114.554 -0.036 0.000 2.759 87 T HA -0.156 4.194 4.350 0.000 0.000 0.269 87 T C 2.013 176.644 174.700 -0.114 0.000 1.042 87 T CA 1.248 63.300 62.100 -0.081 0.000 1.140 87 T CB -0.441 68.357 68.868 -0.118 0.000 0.864 87 T HN 0.195 nan 8.240 nan 0.000 0.455 88 L N 1.519 122.647 121.223 -0.157 0.000 1.971 88 L HA -0.161 4.179 4.340 0.000 0.000 0.215 88 L C 3.295 180.142 176.870 -0.039 0.000 1.072 88 L CA 2.461 57.218 54.840 -0.138 0.000 0.758 88 L CB -1.046 40.974 42.059 -0.065 0.000 0.889 88 L HN 0.622 nan 8.230 nan 0.000 0.433 89 T N -5.296 109.280 114.554 0.037 0.000 2.995 89 T HA -0.158 4.192 4.350 0.000 0.000 0.269 89 T C 1.733 176.450 174.700 0.029 0.000 1.091 89 T CA 1.529 63.683 62.100 0.089 0.000 1.128 89 T CB -0.284 68.658 68.868 0.122 0.000 0.891 89 T HN 0.187 nan 8.240 nan 0.000 0.492 90 T N 1.307 115.858 114.554 -0.005 0.000 2.788 90 T HA 0.061 4.411 4.350 0.000 0.000 0.268 90 T C 1.591 176.266 174.700 -0.041 0.000 1.044 90 T CA 1.119 63.209 62.100 -0.017 0.000 1.139 90 T CB -0.416 68.439 68.868 -0.023 0.000 0.867 90 T HN 0.229 nan 8.240 nan 0.000 0.454 91 L N 0.883 122.062 121.223 -0.073 0.000 2.004 91 L HA 0.198 4.538 4.340 0.000 0.000 0.205 91 L C 2.156 178.943 176.870 -0.138 0.000 1.089 91 L CA 1.578 56.357 54.840 -0.102 0.000 0.756 91 L CB -0.724 41.258 42.059 -0.129 0.000 0.900 91 L HN 0.217 nan 8.230 nan 0.000 0.440 92 L N -1.092 119.997 121.223 -0.223 0.000 2.265 92 L HA -0.180 4.160 4.340 0.000 0.000 0.215 92 L C 2.277 178.950 176.870 -0.329 0.000 1.117 92 L CA 1.158 55.746 54.840 -0.421 0.000 0.782 92 L CB -1.350 40.178 42.059 -0.885 0.000 0.914 92 L HN 0.374 nan 8.230 nan 0.000 0.441 93 T N 0.761 115.268 114.554 -0.079 0.000 2.624 93 T HA -0.146 4.204 4.350 0.000 0.000 0.268 93 T C -0.233 174.487 174.700 0.032 0.000 1.041 93 T CA 1.906 64.052 62.100 0.078 0.000 1.159 93 T CB -0.989 67.927 68.868 0.079 0.000 0.863 93 T HN 0.283 nan 8.240 nan 0.000 0.434 94 P HA -0.038 nan 4.420 nan 0.000 0.215 94 P C 1.771 179.060 177.300 -0.018 0.000 1.157 94 P CA 0.562 63.656 63.100 -0.010 0.000 0.868 94 P CB -0.246 31.441 31.700 -0.022 0.000 0.788 95 L N -0.254 120.933 121.223 -0.061 0.000 2.079 95 L HA -0.124 4.216 4.340 0.000 0.000 0.210 95 L C 1.979 178.834 176.870 -0.024 0.000 1.081 95 L CA 2.714 57.514 54.840 -0.067 0.000 0.752 95 L CB -1.757 40.224 42.059 -0.131 0.000 0.896 95 L HN 0.038 nan 8.230 nan 0.000 0.433 96 G N -0.091 108.713 108.800 0.006 0.000 2.484 96 G HA2 -0.387 3.573 3.960 0.000 0.000 0.215 96 G HA3 -0.387 3.573 3.960 0.000 0.000 0.215 96 G C 1.200 176.162 174.900 0.103 0.000 1.219 96 G CA 0.943 46.143 45.100 0.166 0.000 0.791 96 G HN 0.512 nan 8.290 nan 0.000 0.550 97 D N 0.865 121.315 120.400 0.083 0.000 2.192 97 D HA -0.255 4.385 4.640 0.000 0.000 0.189 97 D C 2.766 179.086 176.300 0.034 0.000 1.007 97 D CA 2.692 56.723 54.000 0.051 0.000 0.859 97 D CB -0.355 40.467 40.800 0.037 0.000 0.936 97 D HN 0.365 nan 8.370 nan 0.000 0.447 98 S N 0.133 115.847 115.700 0.024 0.000 2.359 98 S HA -0.245 4.225 4.470 0.000 0.000 0.223 98 S C 2.369 176.981 174.600 0.020 0.000 1.039 98 S CA 1.576 59.785 58.200 0.015 0.000 1.042 98 S CB -1.116 62.088 63.200 0.006 0.000 0.915 98 S HN 0.481 nan 8.310 nan 0.000 0.439 99 I N 2.396 122.981 120.570 0.026 0.000 2.181 99 I HA -0.313 3.857 4.170 0.000 0.000 0.247 99 I C 3.025 179.158 176.117 0.028 0.000 1.081 99 I CA 2.075 63.392 61.300 0.029 0.000 1.340 99 I CB -0.537 37.489 38.000 0.044 0.000 1.036 99 I HN 0.387 nan 8.210 nan 0.000 0.417 100 R N 1.513 122.032 120.500 0.032 0.000 2.075 100 R HA -0.169 4.171 4.340 0.000 0.000 0.230 100 R C 2.561 178.871 176.300 0.018 0.000 1.140 100 R CA 1.552 57.666 56.100 0.025 0.000 0.928 100 R CB -0.238 30.078 30.300 0.026 0.000 0.834 100 R HN 0.236 nan 8.270 nan 0.000 0.429 101 R N 0.303 120.813 120.500 0.017 0.000 2.113 101 R HA -0.188 4.152 4.340 0.000 0.000 0.244 101 R C 2.432 178.738 176.300 0.011 0.000 1.142 101 R CA 2.206 58.313 56.100 0.013 0.000 0.953 101 R CB -0.655 29.652 30.300 0.011 0.000 0.860 101 R HN 0.383 nan 8.270 nan 0.000 0.438 102 I N 0.961 121.538 120.570 0.012 0.000 2.142 102 I HA -0.300 3.870 4.170 0.000 0.000 0.240 102 I C 2.502 178.626 176.117 0.011 0.000 1.078 102 I CA 1.486 62.793 61.300 0.011 0.000 1.343 102 I CB -0.465 37.542 38.000 0.011 0.000 1.046 102 I HN 0.257 nan 8.210 nan 0.000 0.405 103 Q N 0.425 120.232 119.800 0.013 0.000 2.234 103 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 103 Q C 2.019 178.024 176.000 0.009 0.000 0.980 103 Q CA 1.072 56.882 55.803 0.012 0.000 0.869 103 Q CB -0.085 28.661 28.738 0.013 0.000 0.912 103 Q HN 0.462 nan 8.270 nan 0.000 0.436 104 E N 0.590 120.796 120.200 0.009 0.000 2.153 104 E HA -0.058 4.292 4.350 0.000 0.000 0.194 104 E C 0.870 177.474 176.600 0.007 0.000 0.988 104 E CA 0.488 56.893 56.400 0.007 0.000 0.811 104 E CB -0.034 29.671 29.700 0.007 0.000 0.746 104 E HN 0.178 nan 8.360 nan 0.000 0.466 172 L N 1.751 122.973 121.223 -0.001 0.000 2.051 172 L HA -0.098 4.242 4.340 0.000 0.000 0.214 172 L C 2.569 179.438 176.870 -0.000 0.000 1.076 172 L CA 3.164 58.004 54.840 -0.000 0.000 0.758 172 L CB -0.681 41.379 42.059 0.001 0.000 0.890 172 L HN 0.522 nan 8.230 nan 0.000 0.433 173 S N -1.598 114.102 115.700 -0.000 0.000 2.357 173 S HA -0.226 4.244 4.470 0.000 0.000 0.221 173 S C 1.990 176.589 174.600 -0.001 0.000 1.031 173 S CA 1.342 59.542 58.200 -0.000 0.000 0.982 173 S CB -0.336 62.864 63.200 -0.000 0.000 0.853 173 S HN 0.708 nan 8.310 nan 0.000 0.458 174 Q N 0.452 120.250 119.800 -0.003 0.000 1.993 174 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 174 Q C 2.367 178.364 176.000 -0.005 0.000 0.984 174 Q CA 1.843 57.643 55.803 -0.004 0.000 0.837 174 Q CB -0.493 28.241 28.738 -0.005 0.000 0.902 174 Q HN 0.675 nan 8.270 nan 0.000 0.423 175 L N 0.403 121.623 121.223 -0.005 0.000 2.131 175 L HA -0.074 4.266 4.340 0.000 0.000 0.210 175 L C 2.303 179.171 176.870 -0.003 0.000 1.092 175 L CA 1.478 56.315 54.840 -0.006 0.000 0.759 175 L CB -0.454 41.602 42.059 -0.005 0.000 0.903 175 L HN 0.305 nan 8.230 nan 0.000 0.435 176 A N -0.497 122.322 122.820 -0.001 0.000 2.076 176 A HA -0.153 4.167 4.320 0.000 0.000 0.220 176 A C 2.165 179.751 177.584 0.003 0.000 1.160 176 A CA 1.790 53.829 52.037 0.002 0.000 0.653 176 A CB -0.921 18.081 19.000 0.003 0.000 0.801 176 A HN 0.373 nan 8.150 nan 0.000 0.455 177 V N -0.323 119.590 119.914 -0.000 0.000 2.490 177 V HA -0.243 3.877 4.120 0.000 0.000 0.250 177 V C 2.972 179.065 176.094 -0.002 0.000 1.061 177 V CA 1.665 63.965 62.300 -0.000 0.000 1.064 177 V CB -1.289 30.532 31.823 -0.004 0.000 0.670 177 V HN 0.638 nan 8.190 nan 0.000 0.461 178 A N 0.243 123.059 122.820 -0.007 0.000 1.841 178 A HA -0.207 4.113 4.320 0.000 0.000 0.216 178 A C 2.389 179.972 177.584 -0.000 0.000 1.199 178 A CA 2.325 54.355 52.037 -0.013 0.000 0.621 178 A CB -0.991 17.999 19.000 -0.016 0.000 0.835 178 A HN 0.307 nan 8.150 nan 0.000 0.445 179 V N 0.143 120.062 119.914 0.007 0.000 2.453 179 V HA -0.255 3.865 4.120 0.000 0.000 0.252 179 V C 2.678 178.788 176.094 0.027 0.000 1.068 179 V CA 2.013 64.324 62.300 0.019 0.000 1.070 179 V CB -1.506 30.328 31.823 0.017 0.000 0.664 179 V HN 0.693 nan 8.190 nan 0.000 0.461 180 G N -0.370 108.442 108.800 0.020 0.000 2.484 180 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 180 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 180 G C 1.627 176.549 174.900 0.037 0.000 1.219 180 G CA 0.887 46.002 45.100 0.025 0.000 0.791 180 G HN 0.461 nan 8.290 nan 0.000 0.550 181 K N -0.456 119.962 120.400 0.030 0.000 1.965 181 K HA -0.022 4.298 4.320 0.000 0.000 0.214 181 K C 2.528 179.180 176.600 0.086 0.000 1.046 181 K CA 1.290 57.603 56.287 0.043 0.000 0.944 181 K CB -0.436 32.066 32.500 0.002 0.000 0.726 181 K HN 0.207 nan 8.250 nan 0.000 0.441 182 M N 2.013 121.639 119.600 0.043 0.000 2.147 182 M HA -0.333 4.147 4.480 0.000 0.000 0.253 182 M C 2.230 178.645 176.300 0.192 0.000 1.075 182 M CA 1.935 57.286 55.300 0.084 0.000 1.085 182 M CB -0.780 31.835 32.600 0.025 0.000 1.305 182 M HN 0.291 nan 8.290 nan 0.000 0.409 183 Q N 0.244 120.112 119.800 0.113 0.000 2.020 183 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 183 Q C 1.868 177.925 176.000 0.095 0.000 0.982 183 Q CA 2.755 58.615 55.803 0.096 0.000 0.838 183 Q CB -0.454 28.322 28.738 0.064 0.000 0.899 183 Q HN 0.867 nan 8.270 nan 0.000 0.423 184 Q N 0.023 119.879 119.800 0.093 0.000 2.135 184 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 184 Q C 1.883 177.930 176.000 0.078 0.000 0.981 184 Q CA 1.935 57.782 55.803 0.073 0.000 0.856 184 Q CB -1.339 27.439 28.738 0.067 0.000 0.902 184 Q HN 0.459 nan 8.270 nan 0.000 0.425 185 F N 2.335 122.273 119.950 -0.020 0.000 2.026 185 F HA -0.241 4.286 4.527 0.000 0.000 0.296 185 F C 2.099 177.861 175.800 -0.064 0.000 1.133 185 F CA 2.340 60.318 58.000 -0.038 0.000 1.188 185 F CB -0.859 38.114 39.000 -0.046 0.000 0.968 185 F HN 0.047 nan 8.300 nan 0.000 0.476 186 V N 0.314 119.977 119.914 -0.420 0.000 2.380 186 V HA -0.326 3.794 4.120 0.000 0.000 0.251 186 V C 2.201 178.061 176.094 -0.391 0.000 1.063 186 V CA 2.414 64.329 62.300 -0.641 0.000 1.055 186 V CB -1.277 30.391 31.823 -0.258 0.000 0.657 186 V HN 0.539 nan 8.190 nan 0.000 0.455 187 N N 1.031 119.648 118.700 -0.138 0.000 2.043 187 N HA -0.236 4.505 4.740 0.000 0.000 0.193 187 N C 1.869 177.339 175.510 -0.066 0.000 1.037 187 N CA 2.222 55.260 53.050 -0.020 0.000 0.851 187 N CB -0.661 37.831 38.487 0.010 0.000 1.027 187 N HN 0.839 nan 8.380 nan 0.000 0.422 188 D N 0.649 120.967 120.400 -0.137 0.000 2.097 188 D HA -0.201 4.439 4.640 0.000 0.000 0.195 188 D C 1.728 177.921 176.300 -0.178 0.000 0.989 188 D CA 1.284 55.210 54.000 -0.123 0.000 0.827 188 D CB 0.108 40.847 40.800 -0.102 0.000 0.966 188 D HN 0.062 nan 8.370 nan 0.000 0.456 189 Q N -0.391 119.173 119.800 -0.394 0.000 1.975 189 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 189 Q C 2.184 178.086 176.000 -0.163 0.000 0.990 189 Q CA 1.514 57.079 55.803 -0.397 0.000 0.845 189 Q CB -0.820 27.439 28.738 -0.798 0.000 0.913 189 Q HN 0.283 nan 8.270 nan 0.000 0.420 190 F N 0.671 120.500 119.950 -0.201 0.000 2.184 190 F HA -0.227 4.300 4.527 0.000 0.000 0.301 190 F C 1.958 177.706 175.800 -0.087 0.000 1.076 190 F CA 1.254 59.183 58.000 -0.118 0.000 1.295 190 F CB -0.709 38.231 39.000 -0.099 0.000 1.026 190 F HN 0.238 nan 8.300 nan 0.000 0.494 191 N N 0.221 118.982 118.700 0.102 0.000 2.188 191 N HA -0.151 4.589 4.740 0.000 0.000 0.184 191 N C 2.096 177.619 175.510 0.022 0.000 1.018 191 N CA 0.981 54.056 53.050 0.041 0.000 0.858 191 N CB -0.421 38.074 38.487 0.013 0.000 0.989 191 N HN 0.265 nan 8.380 nan 0.000 0.426 192 K N 0.959 121.362 120.400 0.005 0.000 1.985 192 K HA -0.077 4.243 4.320 0.000 0.000 0.210 192 K C 1.481 178.092 176.600 0.019 0.000 1.047 192 K CA 1.547 57.834 56.287 0.000 0.000 0.932 192 K CB -0.972 31.516 32.500 -0.020 0.000 0.716 192 K HN -0.010 nan 8.250 nan 0.000 0.439 193 T N 1.553 116.131 114.554 0.041 0.000 2.803 193 T HA -0.105 4.245 4.350 0.000 0.000 0.269 193 T C 1.951 176.678 174.700 0.045 0.000 1.052 193 T CA 1.515 63.651 62.100 0.061 0.000 1.136 193 T CB -0.394 68.554 68.868 0.132 0.000 0.864 193 T HN 0.508 nan 8.240 nan 0.000 0.467 194 A N 2.169 125.014 122.820 0.041 0.000 1.849 194 A HA -0.249 4.071 4.320 0.000 0.000 0.217 194 A C 2.259 179.844 177.584 0.002 0.000 1.202 194 A CA 2.212 54.254 52.037 0.008 0.000 0.629 194 A CB -0.803 18.199 19.000 0.003 0.000 0.834 194 A HN 0.650 nan 8.150 nan 0.000 0.447 195 Q N -1.015 118.787 119.800 0.004 0.000 2.378 195 Q HA 0.046 4.386 4.340 0.000 0.000 0.205 195 Q C 1.472 177.474 176.000 0.004 0.000 0.954 195 Q CA 1.183 56.987 55.803 0.001 0.000 0.901 195 Q CB -0.201 28.537 28.738 -0.000 0.000 0.981 195 Q HN 0.568 nan 8.270 nan 0.000 0.483 196 E N 0.679 120.885 120.200 0.009 0.000 2.265 196 E HA -0.041 4.309 4.350 0.000 0.000 0.196 196 E C 1.462 178.068 176.600 0.010 0.000 0.996 196 E CA 0.624 57.030 56.400 0.010 0.000 0.832 196 E CB 0.066 29.775 29.700 0.015 0.000 0.756 196 E HN 0.466 nan 8.360 nan 0.000 0.491 197 L N 0.090 121.317 121.223 0.008 0.000 2.446 197 L HA -0.067 4.273 4.340 0.000 0.000 0.219 197 L C 1.689 178.559 176.870 -0.000 0.000 1.116 197 L CA 0.480 55.323 54.840 0.004 0.000 0.844 197 L CB 0.065 42.124 42.059 0.001 0.000 0.970 197 L HN -0.026 nan 8.230 nan 0.000 0.457 198 D N -0.860 119.539 120.400 -0.001 0.000 2.149 198 D HA -0.134 4.506 4.640 0.000 0.000 0.206 198 D C 2.236 178.535 176.300 -0.002 0.000 0.967 198 D CA 0.796 54.794 54.000 -0.004 0.000 0.848 198 D CB 0.079 40.876 40.800 -0.005 0.000 0.998 198 D HN 0.160 nan 8.370 nan 0.000 0.474 199 c N 0.200 118.800 118.600 -0.000 0.000 2.393 199 c HA -0.139 4.431 4.570 0.000 0.000 0.276 199 c C 2.792 176.883 174.090 0.002 0.000 1.215 199 c CA 0.462 56.791 56.329 0.000 0.000 1.743 199 c CB -1.145 41.366 42.510 0.002 0.000 2.044 199 c HN 0.368 nan 8.230 nan 0.000 0.464 200 I N 0.178 120.751 120.570 0.004 0.000 2.091 200 I HA -0.288 3.882 4.170 0.000 0.000 0.239 200 I C 2.636 178.755 176.117 0.004 0.000 1.061 200 I CA 1.868 63.171 61.300 0.006 0.000 1.317 200 I CB -0.582 37.422 38.000 0.008 0.000 1.031 200 I HN 0.378 nan 8.210 nan 0.000 0.401 201 K N 0.252 120.653 120.400 0.002 0.000 2.160 201 K HA -0.216 4.104 4.320 0.000 0.000 0.206 201 K C 2.085 178.685 176.600 -0.001 0.000 1.047 201 K CA 1.482 57.769 56.287 0.000 0.000 0.930 201 K CB -0.110 32.388 32.500 -0.003 0.000 0.720 201 K HN 0.388 nan 8.250 nan 0.000 0.450 202 I N 0.378 120.947 120.570 -0.002 0.000 2.480 202 I HA -0.205 3.965 4.170 0.000 0.000 0.251 202 I C 2.277 178.391 176.117 -0.004 0.000 1.124 202 I CA 1.230 62.527 61.300 -0.005 0.000 1.444 202 I CB -0.104 37.891 38.000 -0.007 0.000 1.098 202 I HN 0.281 nan 8.210 nan 0.000 0.428 203 T N -1.657 112.897 114.554 -0.000 0.000 2.867 203 T HA -0.254 4.096 4.350 0.000 0.000 0.268 203 T C 1.752 176.456 174.700 0.007 0.000 1.057 203 T CA 1.463 63.564 62.100 0.003 0.000 1.136 203 T CB -0.341 68.531 68.868 0.007 0.000 0.874 203 T HN 0.315 nan 8.240 nan 0.000 0.466 204 Q N 1.366 121.171 119.800 0.008 0.000 2.077 204 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 204 Q C 2.402 178.408 176.000 0.011 0.000 0.989 204 Q CA 2.265 58.074 55.803 0.011 0.000 0.853 204 Q CB -0.503 28.241 28.738 0.009 0.000 0.907 204 Q HN 0.795 nan 8.270 nan 0.000 0.418 205 Q N -1.166 118.638 119.800 0.006 0.000 2.137 205 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 205 Q C 2.035 178.036 176.000 0.001 0.000 0.960 205 Q CA 1.186 56.991 55.803 0.004 0.000 0.847 205 Q CB 0.124 28.860 28.738 -0.002 0.000 0.915 205 Q HN 0.363 nan 8.270 nan 0.000 0.448 206 V N 0.409 120.320 119.914 -0.005 0.000 2.343 206 V HA -0.194 3.926 4.120 0.000 0.000 0.247 206 V C 2.184 178.277 176.094 -0.002 0.000 1.051 206 V CA 1.968 64.258 62.300 -0.016 0.000 1.036 206 V CB -0.839 30.969 31.823 -0.025 0.000 0.654 206 V HN 0.628 nan 8.190 nan 0.000 0.451 207 G N -0.616 108.193 108.800 0.016 0.000 2.433 207 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 207 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 207 G C 1.724 176.658 174.900 0.058 0.000 1.186 207 G CA 1.177 46.303 45.100 0.042 0.000 0.779 207 G HN 0.342 nan 8.290 nan 0.000 0.543 208 V N 0.795 120.736 119.914 0.044 0.000 2.252 208 V HA -0.230 3.890 4.120 0.000 0.000 0.249 208 V C 2.715 178.845 176.094 0.061 0.000 1.056 208 V CA 2.598 64.927 62.300 0.049 0.000 1.022 208 V CB -0.449 31.394 31.823 0.034 0.000 0.641 208 V HN 0.506 nan 8.190 nan 0.000 0.445 209 E N -0.505 119.720 120.200 0.041 0.000 2.077 209 E HA -0.232 4.118 4.350 0.000 0.000 0.193 209 E C 1.975 178.620 176.600 0.075 0.000 0.989 209 E CA 1.222 57.647 56.400 0.040 0.000 0.800 209 E CB -0.299 29.400 29.700 -0.002 0.000 0.746 209 E HN 0.373 nan 8.360 nan 0.000 0.452 210 L N 1.092 122.350 121.223 0.058 0.000 2.012 210 L HA -0.207 4.133 4.340 0.000 0.000 0.210 210 L C 1.900 178.951 176.870 0.301 0.000 1.073 210 L CA 1.729 56.623 54.840 0.091 0.000 0.748 210 L CB -0.743 41.329 42.059 0.021 0.000 0.891 210 L HN 0.217 nan 8.230 nan 0.000 0.431 211 N N -0.566 118.268 118.700 0.223 0.000 2.084 211 N HA -0.170 4.570 4.740 0.000 0.000 0.190 211 N C 1.931 177.544 175.510 0.171 0.000 1.030 211 N CA 1.540 54.707 53.050 0.195 0.000 0.849 211 N CB -0.294 38.264 38.487 0.118 0.000 1.012 211 N HN 0.322 nan 8.380 nan 0.000 0.423 212 L N -0.160 121.154 121.223 0.152 0.000 2.013 212 L HA -0.250 4.090 4.340 0.000 0.000 0.212 212 L C 2.362 179.350 176.870 0.197 0.000 1.073 212 L CA 1.385 56.306 54.840 0.135 0.000 0.753 212 L CB -0.735 41.393 42.059 0.114 0.000 0.890 212 L HN 0.161 nan 8.230 nan 0.000 0.432 213 Y N 0.554 120.921 120.300 0.111 0.000 2.102 213 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 213 Y C 2.418 178.413 175.900 0.159 0.000 1.178 213 Y CA 1.778 59.963 58.100 0.141 0.000 1.146 213 Y CB -0.523 38.037 38.460 0.166 0.000 0.968 213 Y HN 0.032 nan 8.280 nan 0.000 0.504 214 L N 0.010 121.321 121.223 0.147 0.000 1.989 214 L HA -0.217 4.123 4.340 0.000 0.000 0.211 214 L C 2.748 179.565 176.870 -0.088 0.000 1.071 214 L CA 2.888 57.691 54.840 -0.062 0.000 0.749 214 L CB -1.513 40.488 42.059 -0.097 0.000 0.890 214 L HN 0.536 nan 8.230 nan 0.000 0.431 215 T N -2.947 111.591 114.554 -0.025 0.000 2.821 215 T HA -0.245 4.105 4.350 0.000 0.000 0.267 215 T C 1.813 176.488 174.700 -0.042 0.000 1.046 215 T CA 1.408 63.489 62.100 -0.033 0.000 1.139 215 T CB -0.565 68.297 68.868 -0.010 0.000 0.871 215 T HN 0.598 nan 8.240 nan 0.000 0.454 216 E N 0.165 120.349 120.200 -0.026 0.000 2.058 216 E HA -0.149 4.201 4.350 0.000 0.000 0.194 216 E C 2.215 178.773 176.600 -0.069 0.000 0.997 216 E CA 1.183 57.568 56.400 -0.023 0.000 0.801 216 E CB -0.282 29.450 29.700 0.054 0.000 0.746 216 E HN 0.445 nan 8.360 nan 0.000 0.450 217 L N 1.095 122.223 121.223 -0.158 0.000 1.989 217 L HA -0.194 4.146 4.340 0.000 0.000 0.211 217 L C 2.837 179.708 176.870 0.002 0.000 1.071 217 L CA 2.612 57.381 54.840 -0.117 0.000 0.749 217 L CB -0.972 40.874 42.059 -0.354 0.000 0.890 217 L HN 0.427 nan 8.230 nan 0.000 0.431 218 T N -5.632 108.889 114.554 -0.055 0.000 2.821 218 T HA -0.176 4.174 4.350 0.000 0.000 0.267 218 T C 1.839 176.514 174.700 -0.042 0.000 1.046 218 T CA 1.711 63.789 62.100 -0.036 0.000 1.139 218 T CB -0.912 67.920 68.868 -0.059 0.000 0.871 218 T HN 0.284 nan 8.240 nan 0.000 0.454 219 T N 1.596 116.112 114.554 -0.062 0.000 2.708 219 T HA -0.044 4.306 4.350 0.000 0.000 0.266 219 T C 2.081 176.705 174.700 -0.126 0.000 1.037 219 T CA 1.416 63.468 62.100 -0.081 0.000 1.146 219 T CB -0.537 68.284 68.868 -0.078 0.000 0.865 219 T HN 0.271 nan 8.240 nan 0.000 0.435 220 V N 0.151 119.957 119.914 -0.179 0.000 2.323 220 V HA 0.010 4.130 4.120 0.000 0.000 0.244 220 V C 1.255 177.019 176.094 -0.550 0.000 1.041 220 V CA 1.403 63.460 62.300 -0.405 0.000 1.025 220 V CB -0.454 31.028 31.823 -0.569 0.000 0.656 220 V HN 0.451 nan 8.190 nan 0.000 0.451 221 F N 0.525 120.445 119.950 -0.050 0.000 2.837 221 F HA 0.457 4.984 4.527 0.000 0.000 0.298 221 F C 1.754 177.521 175.800 -0.055 0.000 1.161 221 F CA 0.195 58.168 58.000 -0.045 0.000 1.353 221 F CB -0.490 38.484 39.000 -0.044 0.000 0.951 221 F HN 0.060 nan 8.300 nan 0.000 0.508 222 G N 1.748 110.571 108.800 0.037 0.000 2.514 222 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 222 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 222 G C -0.550 174.357 174.900 0.012 0.000 1.198 222 G CA 0.954 46.059 45.100 0.008 0.000 0.780 222 G HN 0.246 nan 8.290 nan 0.000 0.565 223 P HA -0.144 nan 4.420 nan 0.000 0.214 223 P C 1.868 179.180 177.300 0.021 0.000 1.169 223 P CA 1.698 64.803 63.100 0.008 0.000 0.908 223 P CB -0.084 31.620 31.700 0.006 0.000 0.791 224 Q N -0.722 119.110 119.800 0.053 0.000 2.096 224 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 224 Q C 2.228 178.235 176.000 0.011 0.000 0.982 224 Q CA 1.416 57.248 55.803 0.049 0.000 0.850 224 Q CB -1.246 27.551 28.738 0.099 0.000 0.901 224 Q HN 0.283 nan 8.270 nan 0.000 0.422 225 I N -0.488 120.090 120.570 0.014 0.000 2.361 225 I HA -0.257 3.913 4.170 0.000 0.000 0.251 225 I C 1.880 177.965 176.117 -0.053 0.000 1.133 225 I CA 1.318 62.592 61.300 -0.042 0.000 1.413 225 I CB -0.164 37.813 38.000 -0.039 0.000 1.073 225 I HN 0.216 nan 8.210 nan 0.000 0.424 226 T N -1.062 113.474 114.554 -0.030 0.000 3.081 226 T HA 0.073 4.423 4.350 0.000 0.000 0.250 226 T C 0.416 175.101 174.700 -0.025 0.000 1.100 226 T CA 0.316 62.396 62.100 -0.032 0.000 1.038 226 T CB 0.017 68.869 68.868 -0.027 0.000 0.962 226 T HN 0.223 nan 8.240 nan 0.000 0.516 227 S N -0.217 115.472 115.700 -0.018 0.000 2.548 227 S HA 0.429 4.899 4.470 0.000 0.000 0.278 227 S C -2.648 171.948 174.600 -0.007 0.000 1.150 227 S CA -1.011 57.182 58.200 -0.013 0.000 0.907 227 S CB 1.774 64.969 63.200 -0.008 0.000 1.108 227 S HN -0.147 nan 8.310 nan 0.000 0.459 228 P HA 0.157 nan 4.420 nan 0.000 0.223 228 P C 0.488 177.792 177.300 0.006 0.000 1.151 228 P CA 0.765 63.866 63.100 0.001 0.000 0.787 228 P CB 0.015 31.716 31.700 0.002 0.000 0.788 229 A N -0.721 122.102 122.820 0.005 0.000 2.275 229 A HA 0.393 4.713 4.320 0.000 0.000 0.282 229 A C 0.207 177.798 177.584 0.010 0.000 1.275 229 A CA -0.472 51.569 52.037 0.008 0.000 0.842 229 A CB -0.537 18.467 19.000 0.007 0.000 1.280 229 A HN -0.018 nan 8.150 nan 0.000 0.508 230 L N -0.436 120.794 121.223 0.012 0.000 2.472 230 L HA 0.476 4.816 4.340 0.000 0.000 0.260 230 L C 0.129 177.005 176.870 0.010 0.000 1.209 230 L CA 0.227 55.075 54.840 0.013 0.000 0.817 230 L CB 0.602 42.670 42.059 0.014 0.000 1.106 230 L HN 0.803 nan 8.230 nan 0.000 0.479 231 T N -1.032 113.528 114.554 0.011 0.000 2.886 231 T HA 0.173 4.523 4.350 0.000 0.000 0.330 231 T C -0.960 173.742 174.700 0.002 0.000 1.488 231 T CA -0.992 61.111 62.100 0.006 0.000 1.054 231 T CB 1.440 70.313 68.868 0.008 0.000 1.348 231 T HN 0.360 nan 8.240 nan 0.000 0.489 232 Q N 0.686 120.482 119.800 -0.006 0.000 2.386 232 Q HA 0.256 4.596 4.340 0.000 0.000 0.282 232 Q C -0.753 175.239 176.000 -0.012 0.000 1.050 232 Q CA -0.170 55.625 55.803 -0.014 0.000 0.918 232 Q CB 0.656 29.382 28.738 -0.021 0.000 1.266 232 Q HN 0.513 nan 8.270 nan 0.000 0.423 233 L N 1.940 123.154 121.223 -0.016 0.000 2.307 233 L HA 0.198 4.538 4.340 0.000 0.000 0.282 233 L C 0.350 177.194 176.870 -0.044 0.000 1.051 233 L CA 0.118 54.947 54.840 -0.017 0.000 0.804 233 L CB 1.400 43.457 42.059 -0.002 0.000 1.197 233 L HN 0.700 nan 8.230 nan 0.000 0.431 234 T N 0.697 115.204 114.554 -0.079 0.000 2.856 234 T HA 0.064 4.414 4.350 0.000 0.000 0.306 234 T C 1.295 175.945 174.700 -0.083 0.000 1.062 234 T CA -0.348 61.691 62.100 -0.100 0.000 1.083 234 T CB 0.464 69.234 68.868 -0.163 0.000 0.984 234 T HN 0.519 nan 8.240 nan 0.000 0.542 235 I N 1.618 122.146 120.570 -0.071 0.000 2.454 235 I HA -0.164 4.006 4.170 0.000 0.000 0.254 235 I C 2.437 178.532 176.117 -0.037 0.000 1.156 235 I CA 1.365 62.639 61.300 -0.043 0.000 1.433 235 I CB -0.663 37.308 38.000 -0.049 0.000 1.082 235 I HN 0.688 nan 8.210 nan 0.000 0.432 236 Q N 0.987 120.730 119.800 -0.095 0.000 2.016 236 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 236 Q C 2.399 178.368 176.000 -0.052 0.000 0.978 236 Q CA 1.735 57.479 55.803 -0.098 0.000 0.833 236 Q CB -1.404 27.229 28.738 -0.175 0.000 0.895 236 Q HN 0.534 nan 8.270 nan 0.000 0.427 237 A N 1.872 124.589 122.820 -0.170 0.000 1.869 237 A HA -0.222 4.098 4.320 0.000 0.000 0.218 237 A C 2.273 179.878 177.584 0.035 0.000 1.203 237 A CA 1.824 53.784 52.037 -0.128 0.000 0.638 237 A CB -1.035 17.866 19.000 -0.165 0.000 0.831 237 A HN 0.300 nan 8.150 nan 0.000 0.450 238 L N -1.784 119.459 121.223 0.033 0.000 1.963 238 L HA -0.237 4.103 4.340 0.000 0.000 0.220 238 L C 2.339 179.266 176.870 0.095 0.000 1.076 238 L CA 2.783 57.656 54.840 0.055 0.000 0.772 238 L CB -0.972 41.110 42.059 0.039 0.000 0.892 238 L HN 0.544 nan 8.230 nan 0.000 0.435 239 Y N 0.835 121.128 120.300 -0.012 0.000 2.002 239 Y HA -0.452 4.098 4.550 0.000 0.000 0.268 239 Y C 2.777 178.693 175.900 0.026 0.000 1.177 239 Y CA 2.623 60.726 58.100 0.004 0.000 1.111 239 Y CB -0.740 37.714 38.460 -0.009 0.000 0.952 239 Y HN 0.593 nan 8.280 nan 0.000 0.491 240 N N 0.768 119.607 118.700 0.231 0.000 2.060 240 N HA -0.255 4.485 4.740 0.000 0.000 0.195 240 N C 1.971 177.520 175.510 0.064 0.000 1.028 240 N CA 2.100 55.240 53.050 0.151 0.000 0.861 240 N CB -0.742 37.861 38.487 0.193 0.000 1.029 240 N HN 0.522 nan 8.380 nan 0.000 0.428 241 L N 1.205 122.474 121.223 0.076 0.000 2.079 241 L HA 0.012 4.352 4.340 0.000 0.000 0.210 241 L C 1.839 178.721 176.870 0.019 0.000 1.081 241 L CA 2.052 56.927 54.840 0.059 0.000 0.752 241 L CB -1.015 41.083 42.059 0.065 0.000 0.896 241 L HN 0.296 nan 8.230 nan 0.000 0.433 242 A N -0.716 122.085 122.820 -0.031 0.000 2.476 242 A HA 0.464 4.784 4.320 0.000 0.000 0.263 242 A C 1.402 178.921 177.584 -0.108 0.000 1.342 242 A CA 0.247 52.260 52.037 -0.040 0.000 0.926 242 A CB -1.637 17.322 19.000 -0.068 0.000 1.019 242 A HN 0.705 nan 8.150 nan 0.000 0.515 243 G N -0.649 108.091 108.800 -0.101 0.000 2.424 243 G HA2 0.051 4.011 3.960 0.000 0.000 0.294 243 G HA3 0.051 4.011 3.960 0.000 0.000 0.294 243 G C 1.526 176.276 174.900 -0.250 0.000 0.939 243 G CA 0.939 45.968 45.100 -0.119 0.000 1.143 243 G HN 2.057 nan 8.290 nan 0.000 0.507 244 G N -0.270 108.158 108.800 -0.620 0.000 2.284 244 G HA2 -0.421 3.539 3.960 0.000 0.000 0.268 244 G HA3 -0.421 3.539 3.960 0.000 0.000 0.268 244 G C 0.715 175.322 174.900 -0.488 0.000 0.980 244 G CA 1.049 45.575 45.100 -0.958 0.000 0.631 244 G HN 1.672 nan 8.290 nan 0.000 0.548 245 N N 0.392 118.940 118.700 -0.253 0.000 3.034 245 N HA 0.449 5.189 4.740 0.000 0.000 0.265 245 N C 1.396 176.889 175.510 -0.029 0.000 1.166 245 N CA 0.017 53.021 53.050 -0.077 0.000 1.081 245 N CB 0.213 38.695 38.487 -0.007 0.000 1.378 245 N HN 0.233 nan 8.380 nan 0.000 0.520 246 M N 1.173 120.736 119.600 -0.061 0.000 2.108 246 M HA -0.104 4.376 4.480 0.000 0.000 0.261 246 M C 1.198 177.510 176.300 0.020 0.000 1.066 246 M CA 1.581 56.874 55.300 -0.011 0.000 1.107 246 M CB -0.194 32.438 32.600 0.053 0.000 1.356 246 M HN 0.362 nan 8.290 nan 0.000 0.406 247 D N -1.293 119.135 120.400 0.045 0.000 2.149 247 D HA -0.251 4.389 4.640 0.000 0.000 0.194 247 D C 1.821 178.157 176.300 0.062 0.000 1.001 247 D CA 1.672 55.703 54.000 0.051 0.000 0.849 247 D CB -0.395 40.442 40.800 0.061 0.000 0.939 247 D HN 0.490 nan 8.370 nan 0.000 0.449 248 Y N 1.542 121.828 120.300 -0.023 0.000 2.114 248 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 248 Y C 2.259 178.147 175.900 -0.021 0.000 1.143 248 Y CA 1.081 59.167 58.100 -0.023 0.000 1.135 248 Y CB -0.829 37.611 38.460 -0.033 0.000 0.980 248 Y HN -0.080 nan 8.280 nan 0.000 0.499 249 L N 0.203 121.239 121.223 -0.312 0.000 1.971 249 L HA -0.248 4.092 4.340 0.000 0.000 0.215 249 L C 2.384 179.105 176.870 -0.249 0.000 1.072 249 L CA 2.034 56.667 54.840 -0.346 0.000 0.758 249 L CB -1.087 40.887 42.059 -0.141 0.000 0.889 249 L HN 0.382 nan 8.230 nan 0.000 0.433 250 L N -1.375 119.767 121.223 -0.135 0.000 2.013 250 L HA -0.296 4.044 4.340 0.000 0.000 0.212 250 L C 2.523 179.332 176.870 -0.103 0.000 1.073 250 L CA 2.042 56.828 54.840 -0.090 0.000 0.753 250 L CB -1.240 40.795 42.059 -0.041 0.000 0.890 250 L HN 0.336 nan 8.230 nan 0.000 0.432 251 T N -0.552 113.935 114.554 -0.112 0.000 2.737 251 T HA -0.192 4.158 4.350 0.000 0.000 0.269 251 T C 1.940 176.562 174.700 -0.131 0.000 1.040 251 T CA 1.358 63.403 62.100 -0.092 0.000 1.142 251 T CB -0.016 68.816 68.868 -0.061 0.000 0.861 251 T HN 0.199 nan 8.240 nan 0.000 0.456 252 K N 0.621 120.874 120.400 -0.244 0.000 2.103 252 K HA 0.143 4.463 4.320 0.000 0.000 0.204 252 K C 2.268 178.788 176.600 -0.133 0.000 1.052 252 K CA 0.655 56.808 56.287 -0.224 0.000 0.945 252 K CB -0.401 31.875 32.500 -0.373 0.000 0.722 252 K HN 0.394 nan 8.250 nan 0.000 0.443 253 L N -0.620 120.527 121.223 -0.126 0.000 2.109 253 L HA -0.092 4.248 4.340 0.000 0.000 0.207 253 L C 1.747 178.587 176.870 -0.050 0.000 1.086 253 L CA 1.430 56.220 54.840 -0.084 0.000 0.760 253 L CB -0.277 41.728 42.059 -0.089 0.000 0.910 253 L HN 0.476 nan 8.230 nan 0.000 0.437 254 G N -0.792 107.983 108.800 -0.041 0.000 2.481 254 G HA2 -0.221 3.739 3.960 0.000 0.000 0.200 254 G HA3 -0.221 3.739 3.960 0.000 0.000 0.200 254 G C 0.336 175.243 174.900 0.011 0.000 1.012 254 G CA -0.026 45.069 45.100 -0.008 0.000 0.676 254 G HN 0.142 nan 8.290 nan 0.000 0.488 255 V N 0.453 120.372 119.914 0.008 0.000 3.036 255 V HA 0.904 5.024 4.120 0.000 0.000 0.308 255 V C 1.058 177.163 176.094 0.018 0.000 1.070 255 V CA 0.140 62.459 62.300 0.033 0.000 1.056 255 V CB 1.200 33.050 31.823 0.045 0.000 1.084 255 V HN 1.195 nan 8.190 nan 0.000 0.471 256 G N 0.531 109.348 108.800 0.029 0.000 2.613 256 G HA2 0.353 4.313 3.960 0.000 0.000 0.303 256 G HA3 0.353 4.313 3.960 0.000 0.000 0.303 256 G C 0.161 175.075 174.900 0.024 0.000 1.312 256 G CA -0.482 44.631 45.100 0.021 0.000 1.036 256 G HN 0.749 nan 8.290 nan 0.000 0.513 257 N N 0.642 119.355 118.700 0.022 0.000 2.061 257 N HA -0.174 4.566 4.740 0.000 0.000 0.193 257 N C 1.765 177.290 175.510 0.025 0.000 1.030 257 N CA 1.632 54.696 53.050 0.023 0.000 0.856 257 N CB -0.146 38.355 38.487 0.023 0.000 1.023 257 N HN 0.601 nan 8.380 nan 0.000 0.424 258 N N 0.705 119.420 118.700 0.024 0.000 2.668 258 N HA -0.126 4.614 4.740 0.000 0.000 0.201 258 N C 0.160 175.689 175.510 0.032 0.000 1.408 258 N CA 0.682 53.746 53.050 0.023 0.000 0.905 258 N CB -0.082 38.416 38.487 0.018 0.000 1.093 258 N HN 0.451 nan 8.380 nan 0.000 0.453 259 Q N -1.240 118.586 119.800 0.043 0.000 1.988 259 Q HA 0.153 4.493 4.340 0.000 0.000 0.199 259 Q C 0.771 176.814 176.000 0.072 0.000 0.767 259 Q CA -0.270 55.578 55.803 0.074 0.000 0.966 259 Q CB 0.227 29.029 28.738 0.105 0.000 1.219 259 Q HN 0.227 nan 8.270 nan 0.000 0.432 260 L N 0.817 122.065 121.223 0.040 0.000 1.976 260 L HA -0.135 4.205 4.340 0.000 0.000 0.209 260 L C 2.198 179.083 176.870 0.024 0.000 1.071 260 L CA 2.840 57.695 54.840 0.025 0.000 0.746 260 L CB -0.879 41.192 42.059 0.021 0.000 0.890 260 L HN 0.225 nan 8.230 nan 0.000 0.432 261 S N -1.468 114.245 115.700 0.023 0.000 2.353 261 S HA -0.268 4.203 4.470 0.000 0.000 0.222 261 S C 2.201 176.820 174.600 0.032 0.000 1.035 261 S CA 1.680 59.890 58.200 0.017 0.000 1.025 261 S CB -1.402 61.804 63.200 0.010 0.000 0.902 261 S HN 0.621 nan 8.310 nan 0.000 0.440 262 S N 1.631 117.364 115.700 0.054 0.000 2.369 262 S HA -0.170 4.300 4.470 0.000 0.000 0.225 262 S C 1.848 176.549 174.600 0.169 0.000 1.043 262 S CA 1.614 59.875 58.200 0.100 0.000 1.074 262 S CB -0.930 62.334 63.200 0.107 0.000 0.962 262 S HN 0.477 nan 8.310 nan 0.000 0.433 263 L N 1.950 123.260 121.223 0.145 0.000 1.997 263 L HA -0.130 4.210 4.340 0.000 0.000 0.216 263 L C 2.248 179.088 176.870 -0.050 0.000 1.074 263 L CA 1.945 56.775 54.840 -0.018 0.000 0.763 263 L CB -0.682 41.327 42.059 -0.084 0.000 0.890 263 L HN 0.407 nan 8.230 nan 0.000 0.434 264 I N -0.446 120.110 120.570 -0.022 0.000 2.087 264 I HA -0.362 3.808 4.170 0.000 0.000 0.240 264 I C 2.647 178.751 176.117 -0.022 0.000 1.054 264 I CA 2.085 63.368 61.300 -0.027 0.000 1.311 264 I CB -1.827 36.164 38.000 -0.015 0.000 1.024 264 I HN 0.535 nan 8.210 nan 0.000 0.402 265 S N 0.644 116.343 115.700 -0.001 0.000 2.442 265 S HA -0.166 4.304 4.470 0.000 0.000 0.236 265 S C 2.131 176.735 174.600 0.006 0.000 1.007 265 S CA 1.280 59.481 58.200 0.001 0.000 0.965 265 S CB -0.826 62.378 63.200 0.006 0.000 0.773 265 S HN 0.578 nan 8.310 nan 0.000 0.504 266 S N 2.016 117.730 115.700 0.023 0.000 2.402 266 S HA 0.069 4.539 4.470 0.000 0.000 0.233 266 S C 1.809 176.388 174.600 -0.036 0.000 1.030 266 S CA 1.527 59.743 58.200 0.026 0.000 1.003 266 S CB -1.449 61.759 63.200 0.014 0.000 0.813 266 S HN 1.797 nan 8.310 nan 0.000 0.477 267 G N 0.372 109.139 108.800 -0.055 0.000 2.160 267 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 267 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 267 G C 0.450 175.305 174.900 -0.075 0.000 1.022 267 G CA 0.501 45.571 45.100 -0.051 0.000 0.741 267 G HN 0.549 nan 8.290 nan 0.000 0.508 268 L N -0.511 120.630 121.223 -0.137 0.000 2.202 268 L HA 0.324 4.664 4.340 0.000 0.000 0.205 268 L C 1.746 178.554 176.870 -0.103 0.000 1.083 268 L CA 0.526 55.265 54.840 -0.168 0.000 0.790 268 L CB 0.039 41.886 42.059 -0.353 0.000 0.942 268 L HN 0.306 nan 8.230 nan 0.000 0.452 269 I N 1.280 121.791 120.570 -0.099 0.000 2.293 269 I HA 0.012 4.182 4.170 0.000 0.000 0.299 269 I C 0.569 176.668 176.117 -0.031 0.000 1.153 269 I CA -0.050 61.214 61.300 -0.060 0.000 1.302 269 I CB -0.052 37.911 38.000 -0.061 0.000 1.460 269 I HN 0.200 nan 8.210 nan 0.000 0.552 270 T N 1.889 116.434 114.554 -0.015 0.000 2.927 270 T HA 0.892 5.242 4.350 0.000 0.000 0.286 270 T C -0.100 174.609 174.700 0.015 0.000 1.040 270 T CA -0.756 61.344 62.100 -0.000 0.000 1.010 270 T CB 2.418 71.287 68.868 0.002 0.000 1.177 270 T HN 0.522 nan 8.240 nan 0.000 0.546 271 G N 0.650 109.464 108.800 0.025 0.000 2.684 271 G HA2 0.649 4.609 3.960 0.000 0.000 0.290 271 G HA3 0.649 4.609 3.960 0.000 0.000 0.290 271 G C -1.838 173.084 174.900 0.036 0.000 1.425 271 G CA -1.026 44.096 45.100 0.037 0.000 0.822 271 G HN 1.175 nan 8.290 nan 0.000 0.482 272 N N -0.100 118.621 118.700 0.035 0.000 2.504 272 N HA 0.391 5.131 4.740 0.000 0.000 0.268 272 N C -3.513 172.010 175.510 0.021 0.000 1.184 272 N CA -1.467 51.599 53.050 0.027 0.000 0.875 272 N CB 2.876 41.374 38.487 0.020 0.000 1.630 272 N HN 0.340 nan 8.380 nan 0.000 0.486 273 P HA 0.224 nan 4.420 nan 0.000 0.276 273 P C 0.574 177.883 177.300 0.015 0.000 1.264 273 P CA -0.331 62.772 63.100 0.005 0.000 0.769 273 P CB 0.474 32.168 31.700 -0.010 0.000 0.840 274 I N 1.491 122.073 120.570 0.019 0.000 4.154 274 I HA 0.385 4.555 4.170 0.000 0.000 0.334 274 I C -0.063 176.074 176.117 0.033 0.000 1.371 274 I CA -0.314 61.000 61.300 0.023 0.000 1.110 274 I CB 0.451 38.462 38.000 0.018 0.000 1.085 274 I HN 0.106 nan 8.210 nan 0.000 0.398 275 L N 0.917 122.168 121.223 0.047 0.000 2.592 275 L HA 0.577 4.917 4.340 0.000 0.000 0.258 275 L C -2.332 174.621 176.870 0.137 0.000 0.926 275 L CA -0.605 54.274 54.840 0.065 0.000 0.885 275 L CB 2.074 44.153 42.059 0.034 0.000 1.380 275 L HN 0.149 nan 8.230 nan 0.000 0.415 276 Y N 3.962 124.251 120.300 -0.019 0.000 2.317 276 Y HA 0.457 5.007 4.550 0.000 0.000 0.325 276 Y C -1.226 174.667 175.900 -0.012 0.000 1.066 276 Y CA -1.260 56.828 58.100 -0.020 0.000 1.203 276 Y CB 1.083 39.531 38.460 -0.019 0.000 1.127 276 Y HN 0.799 nan 8.280 nan 0.000 0.451 277 D N 3.899 124.109 120.400 -0.317 0.000 2.453 277 D HA 0.064 4.704 4.640 0.000 0.000 0.223 277 D C 1.143 177.046 176.300 -0.661 0.000 1.183 277 D CA 0.731 54.503 54.000 -0.380 0.000 0.933 277 D CB 0.947 41.656 40.800 -0.152 0.000 1.038 277 D HN 0.698 nan 8.370 nan 0.000 0.513 278 S N 3.026 118.170 115.700 -0.928 0.000 2.387 278 S HA -0.321 4.149 4.470 0.000 0.000 0.230 278 S C 1.708 176.162 174.600 -0.243 0.000 1.035 278 S CA 1.496 59.265 58.200 -0.718 0.000 1.014 278 S CB -0.224 62.727 63.200 -0.415 0.000 0.836 278 S HN 0.623 nan 8.310 nan 0.000 0.466 279 Q N 0.946 120.637 119.800 -0.181 0.000 2.049 279 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 279 Q C 1.684 177.656 176.000 -0.046 0.000 0.971 279 Q CA 1.792 57.547 55.803 -0.081 0.000 0.833 279 Q CB -0.454 28.243 28.738 -0.068 0.000 0.896 279 Q HN 0.624 nan 8.270 nan 0.000 0.434 280 T N 0.484 115.002 114.554 -0.060 0.000 3.088 280 T HA 0.016 4.366 4.350 0.000 0.000 0.259 280 T C -0.321 174.389 174.700 0.018 0.000 1.122 280 T CA 0.223 62.312 62.100 -0.019 0.000 1.095 280 T CB 0.224 69.078 68.868 -0.024 0.000 0.930 280 T HN 0.295 nan 8.240 nan 0.000 0.508 281 Q N 0.165 119.975 119.800 0.016 0.000 2.457 281 Q HA -0.127 4.213 4.340 0.000 0.000 0.333 281 Q C -0.977 175.108 176.000 0.141 0.000 1.448 281 Q CA 0.221 56.105 55.803 0.135 0.000 0.891 281 Q CB -1.833 27.007 28.738 0.170 0.000 1.142 281 Q HN 0.438 nan 8.270 nan 0.000 0.375 282 L N 0.858 122.149 121.223 0.112 0.000 2.365 282 L HA 0.716 5.056 4.340 0.000 0.000 0.273 282 L C -1.240 175.727 176.870 0.160 0.000 1.000 282 L CA -0.848 54.048 54.840 0.094 0.000 0.819 282 L CB 1.688 43.765 42.059 0.031 0.000 1.284 282 L HN 0.306 nan 8.230 nan 0.000 0.418 283 L N 3.853 125.123 121.223 0.079 0.000 2.349 283 L HA 0.810 5.150 4.340 0.000 0.000 0.278 283 L C -0.112 176.737 176.870 -0.036 0.000 0.996 283 L CA -0.077 54.786 54.840 0.038 0.000 0.825 283 L CB 1.686 43.699 42.059 -0.076 0.000 1.243 283 L HN 0.655 nan 8.230 nan 0.000 0.412 284 G N 6.208 115.006 108.800 -0.003 0.000 2.468 284 G HA2 0.557 4.517 3.960 0.000 0.000 0.320 284 G HA3 0.557 4.517 3.960 0.000 0.000 0.320 284 G C -0.624 174.263 174.900 -0.020 0.000 1.137 284 G CA -0.295 44.796 45.100 -0.016 0.000 0.984 284 G HN 0.552 nan 8.290 nan 0.000 0.462 285 I N 0.939 121.487 120.570 -0.037 0.000 2.498 285 I HA 0.321 4.491 4.170 0.000 0.000 0.301 285 I C 0.209 176.337 176.117 0.019 0.000 0.984 285 I CA -0.581 60.716 61.300 -0.006 0.000 1.204 285 I CB 2.239 40.242 38.000 0.005 0.000 1.362 285 I HN 0.343 nan 8.210 nan 0.000 0.471 286 Q N 5.879 125.696 119.800 0.028 0.000 2.454 286 Q HA 0.382 4.722 4.340 0.000 0.000 0.255 286 Q C -1.327 174.694 176.000 0.034 0.000 1.034 286 Q CA -0.547 55.274 55.803 0.029 0.000 0.736 286 Q CB 1.403 30.154 28.738 0.022 0.000 1.210 286 Q HN 0.499 nan 8.270 nan 0.000 0.500 287 V N 2.292 122.230 119.914 0.040 0.000 3.376 287 V HA 0.272 4.392 4.120 0.000 0.000 0.303 287 V C 0.272 176.381 176.094 0.024 0.000 1.100 287 V CA 0.154 62.477 62.300 0.037 0.000 1.126 287 V CB 1.612 33.460 31.823 0.043 0.000 1.085 287 V HN 0.779 nan 8.190 nan 0.000 0.480 288 T N 3.367 117.931 114.554 0.016 0.000 3.186 288 T HA 0.515 4.865 4.350 0.000 0.000 0.320 288 T C -0.814 173.886 174.700 0.000 0.000 0.955 288 T CA -0.301 61.806 62.100 0.012 0.000 1.030 288 T CB 0.652 69.529 68.868 0.016 0.000 1.013 288 T HN 0.287 nan 8.240 nan 0.000 0.454 289 L N 5.637 126.857 121.223 -0.005 0.000 2.375 289 L HA 0.695 5.035 4.340 0.000 0.000 0.268 289 L C -1.966 174.896 176.870 -0.013 0.000 1.058 289 L CA -1.929 52.897 54.840 -0.023 0.000 0.803 289 L CB 0.903 42.942 42.059 -0.033 0.000 1.212 289 L HN 0.326 nan 8.230 nan 0.000 0.451 290 P HA 0.238 nan 4.420 nan 0.000 0.286 290 P C -1.297 176.003 177.300 0.001 0.000 1.292 290 P CA -0.728 62.381 63.100 0.014 0.000 0.842 290 P CB 1.836 33.512 31.700 -0.040 0.000 1.207 291 S N 0.409 116.137 115.700 0.047 0.000 2.399 291 S HA 0.270 4.740 4.470 0.000 0.000 0.215 291 S C -0.589 174.050 174.600 0.066 0.000 1.456 291 S CA -0.690 57.525 58.200 0.026 0.000 1.199 291 S CB -0.637 62.573 63.200 0.017 0.000 1.063 291 S HN 0.333 nan 8.310 nan 0.000 0.476 292 V N 4.697 124.639 119.914 0.048 0.000 2.614 292 V HA 0.783 4.903 4.120 0.000 0.000 0.291 292 V C 0.544 176.696 176.094 0.097 0.000 1.049 292 V CA 0.401 62.766 62.300 0.108 0.000 1.038 292 V CB 0.963 32.827 31.823 0.067 0.000 0.980 292 V HN 0.864 nan 8.190 nan 0.000 0.481 293 G N 5.983 114.855 108.800 0.120 0.000 2.938 293 G HA2 0.209 4.169 3.960 0.000 0.000 0.308 293 G HA3 0.209 4.169 3.960 0.000 0.000 0.308 293 G C -0.227 174.726 174.900 0.089 0.000 1.422 293 G CA -0.619 44.528 45.100 0.079 0.000 1.071 293 G HN 0.877 nan 8.290 nan 0.000 0.530 294 N N 3.860 122.611 118.700 0.085 0.000 2.440 294 N HA 0.051 4.791 4.740 0.000 0.000 0.265 294 N C 0.511 176.047 175.510 0.044 0.000 1.239 294 N CA -0.118 52.975 53.050 0.073 0.000 0.909 294 N CB 0.744 39.268 38.487 0.062 0.000 1.066 294 N HN 0.258 nan 8.380 nan 0.000 0.474 295 L N 2.383 123.627 121.223 0.036 0.000 2.425 295 L HA 0.165 4.505 4.340 0.000 0.000 0.225 295 L C 0.844 177.722 176.870 0.013 0.000 1.222 295 L CA -0.230 54.621 54.840 0.018 0.000 0.832 295 L CB 0.055 42.120 42.059 0.010 0.000 1.238 295 L HN 0.615 nan 8.230 nan 0.000 0.533 296 N N 0.074 118.777 118.700 0.006 0.000 2.229 296 N HA 0.201 4.941 4.740 0.000 0.000 0.298 296 N C -0.561 174.950 175.510 0.002 0.000 1.114 296 N CA -0.452 52.602 53.050 0.005 0.000 0.776 296 N CB 1.591 40.082 38.487 0.006 0.000 1.501 296 N HN 0.523 nan 8.380 nan 0.000 0.474 297 N N 0.033 118.735 118.700 0.003 0.000 2.681 297 N HA -0.244 4.496 4.740 0.000 0.000 0.250 297 N C -0.427 175.083 175.510 -0.000 0.000 1.133 297 N CA 0.822 53.873 53.050 0.003 0.000 0.732 297 N CB -0.804 37.685 38.487 0.003 0.000 1.107 297 N HN 0.600 nan 8.380 nan 0.000 0.559 298 M N 0.606 120.204 119.600 -0.002 0.000 2.294 298 M HA 0.302 4.782 4.480 0.000 0.000 0.335 298 M C -0.876 175.422 176.300 -0.003 0.000 1.079 298 M CA -0.315 54.981 55.300 -0.007 0.000 0.982 298 M CB 1.318 33.911 32.600 -0.011 0.000 1.651 298 M HN -0.044 nan 8.290 nan 0.000 0.437 299 R N 3.053 123.552 120.500 -0.001 0.000 2.574 299 R HA 0.651 4.991 4.340 0.000 0.000 0.288 299 R C -1.113 175.193 176.300 0.009 0.000 1.004 299 R CA -0.751 55.354 56.100 0.008 0.000 0.895 299 R CB 2.157 32.466 30.300 0.015 0.000 1.191 299 R HN 0.807 nan 8.270 nan 0.000 0.444 300 A N 1.817 124.651 122.820 0.023 0.000 2.331 300 A HA 0.540 4.860 4.320 0.000 0.000 0.283 300 A C -0.312 177.306 177.584 0.057 0.000 1.142 300 A CA -0.075 51.966 52.037 0.007 0.000 0.812 300 A CB 0.820 19.831 19.000 0.018 0.000 1.074 300 A HN 0.580 nan 8.150 nan 0.000 0.497 301 T N 2.291 116.845 114.554 -0.001 0.000 2.841 301 T HA 0.479 4.829 4.350 0.000 0.000 0.285 301 T C -1.187 173.519 174.700 0.010 0.000 0.991 301 T CA 0.008 62.152 62.100 0.074 0.000 0.966 301 T CB 0.407 69.302 68.868 0.045 0.000 0.962 301 T HN 0.391 nan 8.240 nan 0.000 0.438 302 Y N 2.566 122.867 120.300 0.002 0.000 2.304 302 Y HA 0.549 5.099 4.550 0.000 0.000 0.328 302 Y C 0.298 176.200 175.900 0.004 0.000 1.123 302 Y CA -0.973 57.129 58.100 0.003 0.000 1.218 302 Y CB 0.597 39.058 38.460 0.001 0.000 1.207 302 Y HN 0.379 nan 8.280 nan 0.000 0.495 303 L N 3.134 124.405 121.223 0.079 0.000 2.362 303 L HA 0.612 4.952 4.340 0.000 0.000 0.271 303 L C -0.671 176.228 176.870 0.048 0.000 1.002 303 L CA -0.899 53.972 54.840 0.052 0.000 0.818 303 L CB 2.359 44.425 42.059 0.010 0.000 1.298 303 L HN 0.509 nan 8.230 nan 0.000 0.420 304 E N 0.769 120.993 120.200 0.040 0.000 2.367 304 E HA 0.610 4.960 4.350 0.000 0.000 0.273 304 E C -1.315 175.293 176.600 0.013 0.000 0.903 304 E CA -0.457 55.960 56.400 0.028 0.000 0.764 304 E CB 2.413 32.137 29.700 0.039 0.000 1.252 304 E HN 0.556 nan 8.360 nan 0.000 0.446 305 T N 0.933 115.487 114.554 0.001 0.000 2.879 305 T HA 0.533 4.883 4.350 0.000 0.000 0.290 305 T C -0.626 174.076 174.700 0.002 0.000 0.993 305 T CA -0.969 61.127 62.100 -0.006 0.000 0.975 305 T CB 0.458 69.304 68.868 -0.036 0.000 0.981 305 T HN 0.200 nan 8.240 nan 0.000 0.439 306 L N 2.162 123.397 121.223 0.020 0.000 2.439 306 L HA 0.445 4.785 4.340 0.000 0.000 0.259 306 L C 0.852 177.748 176.870 0.043 0.000 1.129 306 L CA -0.280 54.575 54.840 0.025 0.000 0.803 306 L CB 1.307 43.391 42.059 0.042 0.000 1.161 306 L HN 0.820 nan 8.230 nan 0.000 0.462 307 S N 1.126 116.848 115.700 0.037 0.000 2.701 307 S HA 0.185 4.655 4.470 0.000 0.000 0.317 307 S C 0.124 174.778 174.600 0.090 0.000 1.149 307 S CA -0.225 58.012 58.200 0.062 0.000 1.052 307 S CB 0.355 63.571 63.200 0.026 0.000 1.257 307 S HN 0.365 nan 8.310 nan 0.000 0.532 308 V N 3.496 123.496 119.914 0.143 0.000 3.036 308 V HA 0.318 4.438 4.120 0.000 0.000 0.308 308 V C 1.016 177.186 176.094 0.127 0.000 1.070 308 V CA 0.268 62.652 62.300 0.141 0.000 1.056 308 V CB 1.911 33.850 31.823 0.194 0.000 1.084 308 V HN 0.831 nan 8.190 nan 0.000 0.471 309 S N 1.333 117.085 115.700 0.087 0.000 2.339 309 S HA 0.054 4.524 4.470 0.000 0.000 0.189 309 S C 1.379 175.985 174.600 0.011 0.000 0.966 309 S CA 1.099 59.345 58.200 0.076 0.000 0.925 309 S CB -0.115 63.129 63.200 0.073 0.000 0.890 309 S HN 1.099 nan 8.310 nan 0.000 0.539 310 T N 1.536 116.087 114.554 -0.006 0.000 12.412 310 T HA -0.357 3.993 4.350 0.000 0.000 0.419 310 T C 1.782 176.413 174.700 -0.114 0.000 1.441 310 T CA 3.096 65.156 62.100 -0.066 0.000 2.384 310 T CB -2.308 66.488 68.868 -0.120 0.000 2.851 310 T HN 0.705 nan 8.240 nan 0.000 0.813 311 T N 1.925 116.354 114.554 -0.208 0.000 2.857 311 T HA 0.144 4.494 4.350 0.000 0.000 0.266 311 T C 0.560 175.201 174.700 -0.098 0.000 1.048 311 T CA 1.596 63.577 62.100 -0.198 0.000 1.139 311 T CB -0.331 68.357 68.868 -0.300 0.000 0.874 311 T HN 1.135 nan 8.240 nan 0.000 0.455 312 K N -1.797 118.593 120.400 -0.017 0.000 2.927 312 K HA 0.344 4.664 4.320 0.000 0.000 0.305 312 K C 0.618 177.379 176.600 0.268 0.000 1.129 312 K CA -0.573 55.786 56.287 0.120 0.000 0.898 312 K CB 0.026 32.525 32.500 -0.002 0.000 1.401 312 K HN -0.100 nan 8.250 nan 0.000 0.372 313 G N 0.744 109.744 108.800 0.334 0.000 2.615 313 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 313 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 313 G C 0.095 175.088 174.900 0.155 0.000 1.135 313 G CA 0.386 45.593 45.100 0.179 0.000 0.772 313 G HN 0.415 nan 8.290 nan 0.000 0.542 314 F N 0.866 120.830 119.950 0.023 0.000 2.776 314 F HA 0.477 5.004 4.527 0.000 0.000 0.300 314 F C 1.770 177.606 175.800 0.059 0.000 1.116 314 F CA -0.992 57.026 58.000 0.031 0.000 1.375 314 F CB -0.259 38.754 39.000 0.022 0.000 1.109 314 F HN 0.132 nan 8.300 nan 0.000 0.585 315 A N -0.063 122.925 122.820 0.279 0.000 2.445 315 A HA 0.477 4.797 4.320 0.000 0.000 0.242 315 A C 0.522 178.283 177.584 0.294 0.000 1.075 315 A CA 0.261 52.471 52.037 0.288 0.000 0.777 315 A CB 0.186 19.311 19.000 0.208 0.000 1.013 315 A HN 0.109 nan 8.150 nan 0.000 0.493 316 S N 0.447 116.339 115.700 0.321 0.000 2.333 316 S HA 0.475 4.945 4.470 0.000 0.000 0.208 316 S C -0.187 174.365 174.600 -0.080 0.000 0.911 316 S CA -0.044 58.225 58.200 0.114 0.000 1.075 316 S CB -0.208 63.034 63.200 0.069 0.000 1.293 316 S HN 1.957 nan 8.310 nan 0.000 0.396 317 A N 3.615 126.173 122.820 -0.436 0.000 2.615 317 A HA 0.324 4.644 4.320 0.000 0.000 0.230 317 A C -0.207 177.205 177.584 -0.287 0.000 1.062 317 A CA 0.424 52.038 52.037 -0.706 0.000 0.758 317 A CB 0.024 18.563 19.000 -0.768 0.000 0.995 317 A HN 0.667 nan 8.150 nan 0.000 0.511 318 L N 3.019 124.105 121.223 -0.229 0.000 2.276 318 L HA 0.572 4.912 4.340 0.000 0.000 0.286 318 L C 0.145 176.963 176.870 -0.087 0.000 1.024 318 L CA -0.065 54.709 54.840 -0.111 0.000 0.826 318 L CB 0.360 42.381 42.059 -0.064 0.000 1.211 318 L HN 0.781 nan 8.230 nan 0.000 0.422 319 V N 2.375 122.249 119.914 -0.067 0.000 3.232 319 V HA 0.800 4.920 4.120 0.000 0.000 0.303 319 V C -2.659 173.416 176.094 -0.032 0.000 1.311 319 V CA -1.753 60.522 62.300 -0.042 0.000 1.061 319 V CB 1.532 33.330 31.823 -0.042 0.000 1.085 319 V HN 0.535 nan 8.190 nan 0.000 0.447 320 P HA 0.480 nan 4.420 nan 0.000 0.275 320 P C 0.264 177.543 177.300 -0.035 0.000 1.266 320 P CA -0.563 62.522 63.100 -0.024 0.000 0.793 320 P CB 0.732 32.423 31.700 -0.014 0.000 1.074 321 K N -0.591 119.782 120.400 -0.044 0.000 2.137 321 K HA 0.104 4.424 4.320 0.000 0.000 0.202 321 K C -0.054 176.464 176.600 -0.137 0.000 1.052 321 K CA 1.051 57.307 56.287 -0.053 0.000 0.961 321 K CB 0.119 32.600 32.500 -0.032 0.000 0.741 321 K HN 0.261 nan 8.250 nan 0.000 0.452 322 V N 1.517 121.309 119.914 -0.203 0.000 2.668 322 V HA 0.309 4.429 4.120 0.000 0.000 0.304 322 V C -0.511 175.462 176.094 -0.202 0.000 1.071 322 V CA -1.297 60.780 62.300 -0.371 0.000 0.894 322 V CB 1.540 32.965 31.823 -0.664 0.000 1.008 322 V HN -0.033 nan 8.190 nan 0.000 0.425 323 V N 0.452 120.272 119.914 -0.156 0.000 2.656 323 V HA 0.904 5.024 4.120 0.000 0.000 0.307 323 V C -0.230 175.817 176.094 -0.078 0.000 1.051 323 V CA -0.267 61.981 62.300 -0.086 0.000 0.893 323 V CB 1.673 33.469 31.823 -0.046 0.000 0.999 323 V HN 0.916 nan 8.190 nan 0.000 0.426 324 T N 3.484 117.997 114.554 -0.068 0.000 2.952 324 T HA 0.789 5.139 4.350 0.000 0.000 0.286 324 T C -0.744 173.925 174.700 -0.052 0.000 1.024 324 T CA -0.144 61.924 62.100 -0.054 0.000 1.029 324 T CB 1.652 70.488 68.868 -0.054 0.000 1.094 324 T HN 1.321 nan 8.240 nan 0.000 0.515 325 Q N 0.605 120.381 119.800 -0.039 0.000 2.468 325 Q HA 0.591 4.931 4.340 0.000 0.000 0.263 325 Q C -2.252 173.732 176.000 -0.028 0.000 0.979 325 Q CA -1.041 54.736 55.803 -0.043 0.000 0.932 325 Q CB 1.377 30.096 28.738 -0.032 0.000 1.462 325 Q HN 0.392 nan 8.270 nan 0.000 0.403 326 V N 2.476 122.370 119.914 -0.034 0.000 2.385 326 V HA 0.768 4.888 4.120 0.000 0.000 0.277 326 V C 0.858 176.942 176.094 -0.017 0.000 1.012 326 V CA 0.352 62.639 62.300 -0.021 0.000 0.832 326 V CB 0.024 31.832 31.823 -0.025 0.000 1.028 326 V HN 1.238 nan 8.190 nan 0.000 0.436 327 G N 4.825 113.623 108.800 -0.002 0.000 2.527 327 G HA2 -0.286 3.674 3.960 0.000 0.000 0.262 327 G HA3 -0.286 3.674 3.960 0.000 0.000 0.262 327 G C 1.137 176.048 174.900 0.019 0.000 1.153 327 G CA 0.851 45.956 45.100 0.009 0.000 0.954 327 G HN 1.440 nan 8.290 nan 0.000 0.552 328 S N -0.065 115.650 115.700 0.024 0.000 2.470 328 S HA 0.350 4.820 4.470 0.000 0.000 0.225 328 S C 1.339 175.907 174.600 -0.053 0.000 1.006 328 S CA 1.250 59.487 58.200 0.060 0.000 0.934 328 S CB -0.303 62.957 63.200 0.100 0.000 0.778 328 S HN 1.637 nan 8.310 nan 0.000 0.517 329 V N 2.094 121.950 119.914 -0.097 0.000 2.872 329 V HA 0.331 4.451 4.120 0.000 0.000 0.307 329 V C 0.206 176.171 176.094 -0.214 0.000 1.072 329 V CA 0.096 62.283 62.300 -0.189 0.000 1.148 329 V CB -0.090 31.662 31.823 -0.118 0.000 0.954 329 V HN 0.489 nan 8.190 nan 0.000 0.490 330 I N 3.207 123.590 120.570 -0.310 0.000 2.628 330 I HA 0.302 4.472 4.170 0.000 0.000 0.271 330 I C -0.258 175.749 176.117 -0.183 0.000 1.237 330 I CA -0.100 61.068 61.300 -0.219 0.000 1.036 330 I CB 1.051 38.923 38.000 -0.213 0.000 1.285 330 I HN 0.755 nan 8.210 nan 0.000 0.500 331 E N 3.290 123.417 120.200 -0.121 0.000 2.243 331 E HA 0.374 4.724 4.350 0.000 0.000 0.260 331 E C -0.560 176.015 176.600 -0.041 0.000 0.985 331 E CA -0.918 55.436 56.400 -0.077 0.000 0.858 331 E CB 1.985 31.638 29.700 -0.078 0.000 1.210 331 E HN 0.346 nan 8.360 nan 0.000 0.411 332 E N 1.631 121.840 120.200 0.015 0.000 2.324 332 E HA 0.104 4.454 4.350 0.000 0.000 0.271 332 E C -1.053 175.562 176.600 0.025 0.000 1.028 332 E CA -0.196 56.234 56.400 0.050 0.000 0.890 332 E CB 0.587 30.378 29.700 0.152 0.000 1.004 332 E HN 0.317 nan 8.360 nan 0.000 0.431 333 L N 4.898 126.109 121.223 -0.020 0.000 2.275 333 L HA 0.213 4.553 4.340 0.000 0.000 0.288 333 L C -0.367 176.507 176.870 0.006 0.000 1.046 333 L CA -0.529 54.284 54.840 -0.046 0.000 0.805 333 L CB 1.075 43.091 42.059 -0.072 0.000 1.193 333 L HN 0.586 nan 8.230 nan 0.000 0.426 334 D N 3.169 123.585 120.400 0.026 0.000 2.483 334 D HA 0.000 4.640 4.640 0.000 0.000 0.220 334 D C 1.373 177.725 176.300 0.086 0.000 1.173 334 D CA -0.147 53.921 54.000 0.113 0.000 0.964 334 D CB 0.952 41.870 40.800 0.198 0.000 1.046 334 D HN 0.686 nan 8.370 nan 0.000 0.517 335 T N -0.519 114.056 114.554 0.034 0.000 3.077 335 T HA -0.211 4.140 4.350 0.000 0.000 0.269 335 T C 1.880 176.584 174.700 0.007 0.000 1.146 335 T CA 1.075 63.200 62.100 0.043 0.000 1.091 335 T CB -0.379 68.512 68.868 0.039 0.000 0.892 335 T HN 0.259 nan 8.240 nan 0.000 0.533 336 S N 0.974 116.611 115.700 -0.106 0.000 2.423 336 S HA -0.200 4.270 4.470 0.000 0.000 0.238 336 S C 1.000 175.422 174.600 -0.297 0.000 1.028 336 S CA 0.673 58.720 58.200 -0.256 0.000 1.000 336 S CB -1.061 61.881 63.200 -0.429 0.000 0.797 336 S HN 0.723 nan 8.310 nan 0.000 0.487 337 Y N 1.336 121.667 120.300 0.052 0.000 2.718 337 Y HA 0.483 5.033 4.550 0.000 0.000 0.322 337 Y C 0.335 176.293 175.900 0.097 0.000 1.122 337 Y CA -1.214 56.921 58.100 0.058 0.000 1.348 337 Y CB -0.589 37.888 38.460 0.028 0.000 1.174 337 Y HN 0.295 nan 8.280 nan 0.000 0.523 338 c N 0.097 118.811 118.600 0.190 0.000 2.880 338 c HA 0.519 5.089 4.570 0.000 0.000 0.320 338 c C 0.165 174.351 174.090 0.160 0.000 1.176 338 c CA -1.619 54.834 56.329 0.208 0.000 1.390 338 c CB 0.878 43.490 42.510 0.169 0.000 1.846 338 c HN 0.213 nan 8.230 nan 0.000 0.478 339 I N 2.565 123.241 120.570 0.177 0.000 2.519 339 I HA 0.306 4.476 4.170 0.000 0.000 0.287 339 I C 0.393 176.564 176.117 0.089 0.000 1.047 339 I CA 0.533 61.902 61.300 0.115 0.000 1.381 339 I CB 0.855 38.909 38.000 0.091 0.000 1.417 339 I HN 0.826 nan 8.210 nan 0.000 0.540 340 E N 5.258 125.491 120.200 0.054 0.000 2.216 340 E HA 0.417 4.767 4.350 0.000 0.000 0.260 340 E C -1.238 175.352 176.600 -0.017 0.000 0.880 340 E CA -0.676 55.734 56.400 0.016 0.000 0.765 340 E CB 1.487 31.214 29.700 0.046 0.000 1.174 340 E HN 0.466 nan 8.360 nan 0.000 0.417 341 T N 2.362 116.887 114.554 -0.049 0.000 2.849 341 T HA 0.025 4.375 4.350 0.000 0.000 0.276 341 T C 0.669 175.320 174.700 -0.082 0.000 0.971 341 T CA -0.474 61.601 62.100 -0.043 0.000 0.949 341 T CB 1.145 70.001 68.868 -0.020 0.000 1.093 341 T HN 0.611 nan 8.240 nan 0.000 0.545 342 D N -0.379 119.980 120.400 -0.069 0.000 2.078 342 D HA -0.087 4.553 4.640 0.000 0.000 0.193 342 D C 1.853 178.098 176.300 -0.092 0.000 0.990 342 D CA 1.308 55.257 54.000 -0.086 0.000 0.827 342 D CB 0.210 40.975 40.800 -0.059 0.000 0.975 342 D HN 0.111 nan 8.370 nan 0.000 0.451 343 L N 0.284 121.463 121.223 -0.074 0.000 2.202 343 L HA 0.131 4.471 4.340 0.000 0.000 0.205 343 L C 0.266 177.072 176.870 -0.107 0.000 1.083 343 L CA 1.134 55.931 54.840 -0.071 0.000 0.790 343 L CB -0.183 41.849 42.059 -0.045 0.000 0.942 343 L HN -0.086 nan 8.230 nan 0.000 0.452 344 D N -2.260 118.033 120.400 -0.178 0.000 2.423 344 D HA 0.530 5.170 4.640 0.000 0.000 0.235 344 D C -1.230 174.840 176.300 -0.383 0.000 1.011 344 D CA -0.372 53.434 54.000 -0.323 0.000 0.963 344 D CB 2.247 42.720 40.800 -0.544 0.000 1.349 344 D HN -0.284 nan 8.370 nan 0.000 0.508 345 L N 2.201 123.192 121.223 -0.387 0.000 2.353 345 L HA 0.335 4.675 4.340 0.000 0.000 0.270 345 L C -1.537 175.186 176.870 -0.246 0.000 1.003 345 L CA -0.515 54.194 54.840 -0.218 0.000 0.862 345 L CB 0.427 42.465 42.059 -0.036 0.000 1.221 345 L HN 0.360 nan 8.230 nan 0.000 0.430 346 Y N 3.332 123.656 120.300 0.040 0.000 2.616 346 Y HA 0.261 4.811 4.550 0.000 0.000 0.350 346 Y C 0.436 176.489 175.900 0.256 0.000 1.119 346 Y CA -0.491 57.643 58.100 0.057 0.000 1.467 346 Y CB -0.011 38.316 38.460 -0.222 0.000 1.287 346 Y HN 0.441 nan 8.280 nan 0.000 0.504 347 c N 0.994 119.841 118.600 0.411 0.000 2.370 347 c HA 0.238 4.808 4.570 0.000 0.000 0.354 347 c C 1.889 176.120 174.090 0.236 0.000 1.218 347 c CA -0.565 55.966 56.329 0.337 0.000 2.154 347 c CB 1.320 43.939 42.510 0.181 0.000 2.391 347 c HN 0.873 nan 8.230 nan 0.000 0.540 348 T N 0.608 115.219 114.554 0.095 0.000 3.054 348 T HA 0.093 4.443 4.350 0.000 0.000 0.259 348 T C 0.803 175.421 174.700 -0.135 0.000 1.092 348 T CA 1.072 63.065 62.100 -0.178 0.000 1.121 348 T CB -0.145 68.641 68.868 -0.135 0.000 0.912 348 T HN 0.737 nan 8.240 nan 0.000 0.489 349 R N -0.160 120.288 120.500 -0.087 0.000 2.762 349 R HA 0.458 4.798 4.340 0.000 0.000 0.271 349 R C -1.788 174.442 176.300 -0.116 0.000 1.038 349 R CA -0.644 55.343 56.100 -0.188 0.000 0.906 349 R CB 0.941 30.977 30.300 -0.441 0.000 1.259 349 R HN 0.215 nan 8.270 nan 0.000 0.457 350 I N 2.663 123.142 120.570 -0.151 0.000 2.871 350 I HA 0.173 4.343 4.170 0.000 0.000 0.284 350 I C -0.379 175.650 176.117 -0.148 0.000 1.390 350 I CA -0.473 60.770 61.300 -0.094 0.000 0.958 350 I CB 1.669 39.626 38.000 -0.071 0.000 1.618 350 I HN 0.139 nan 8.210 nan 0.000 0.595 351 V N 3.563 123.384 119.914 -0.156 0.000 2.583 351 V HA 0.424 4.544 4.120 0.000 0.000 0.287 351 V C 0.753 176.634 176.094 -0.355 0.000 1.051 351 V CA 0.258 62.417 62.300 -0.234 0.000 1.010 351 V CB 1.521 33.280 31.823 -0.108 0.000 0.988 351 V HN 0.801 nan 8.190 nan 0.000 0.478 352 T N 1.792 115.997 114.554 -0.581 0.000 2.778 352 T HA 0.814 5.164 4.350 0.000 0.000 0.293 352 T C -1.201 172.875 174.700 -1.040 0.000 1.144 352 T CA -0.666 61.037 62.100 -0.662 0.000 1.010 352 T CB 1.874 70.574 68.868 -0.281 0.000 1.325 352 T HN 0.169 nan 8.240 nan 0.000 0.515 353 F N 0.570 120.510 119.950 -0.018 0.000 2.601 353 F HA 0.687 5.214 4.527 0.000 0.000 0.309 353 F C -2.523 173.257 175.800 -0.033 0.000 1.089 353 F CA -2.191 55.797 58.000 -0.020 0.000 0.940 353 F CB 2.025 41.017 39.000 -0.013 0.000 1.273 353 F HN 0.450 nan 8.300 nan 0.000 0.450 354 P HA 0.432 nan 4.420 nan 0.000 0.279 354 P C -1.196 176.146 177.300 0.070 0.000 1.252 354 P CA -0.399 62.737 63.100 0.060 0.000 0.811 354 P CB 1.520 33.246 31.700 0.042 0.000 1.035 355 M N -1.037 118.584 119.600 0.036 0.000 2.690 355 M HA 0.478 4.958 4.480 0.000 0.000 0.302 355 M C 0.293 176.623 176.300 0.049 0.000 1.234 355 M CA -1.120 54.205 55.300 0.042 0.000 0.853 355 M CB 1.550 34.173 32.600 0.039 0.000 1.748 355 M HN 0.205 nan 8.290 nan 0.000 0.469 356 S N 1.563 117.289 115.700 0.045 0.000 2.550 356 S HA 0.091 4.561 4.470 0.000 0.000 0.285 356 S C -1.451 173.198 174.600 0.082 0.000 1.326 356 S CA -0.587 57.643 58.200 0.049 0.000 1.037 356 S CB 0.235 63.457 63.200 0.036 0.000 0.838 356 S HN 0.705 nan 8.310 nan 0.000 0.519 357 P HA 0.005 nan 4.420 nan 0.000 0.218 357 P C 1.557 178.911 177.300 0.091 0.000 1.149 357 P CA 1.599 64.766 63.100 0.111 0.000 0.817 357 P CB -0.545 31.200 31.700 0.074 0.000 0.785 358 G N 1.117 109.952 108.800 0.058 0.000 2.433 358 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 358 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 358 G C 1.605 176.534 174.900 0.049 0.000 1.186 358 G CA 0.615 45.738 45.100 0.038 0.000 0.779 358 G HN 0.100 nan 8.290 nan 0.000 0.543 359 I N 0.245 120.853 120.570 0.064 0.000 2.113 359 I HA -0.237 3.933 4.170 0.000 0.000 0.242 359 I C 2.457 178.653 176.117 0.132 0.000 1.064 359 I CA 1.399 62.740 61.300 0.069 0.000 1.320 359 I CB -1.391 36.645 38.000 0.061 0.000 1.028 359 I HN 0.248 nan 8.210 nan 0.000 0.406 360 Y N 1.793 122.095 120.300 0.003 0.000 2.070 360 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 360 Y C 3.066 178.970 175.900 0.007 0.000 1.148 360 Y CA 1.640 59.743 58.100 0.005 0.000 1.125 360 Y CB -1.065 37.400 38.460 0.007 0.000 0.975 360 Y HN 0.126 nan 8.280 nan 0.000 0.492 361 S N -0.692 114.940 115.700 -0.113 0.000 2.368 361 S HA -0.310 4.160 4.470 0.000 0.000 0.226 361 S C 2.469 177.002 174.600 -0.112 0.000 1.044 361 S CA 1.820 59.884 58.200 -0.227 0.000 1.062 361 S CB -1.349 61.782 63.200 -0.116 0.000 0.931 361 S HN 0.741 nan 8.310 nan 0.000 0.440 362 c N 1.280 119.866 118.600 -0.023 0.000 2.581 362 c HA 0.008 4.578 4.570 0.000 0.000 0.287 362 c C 2.518 176.618 174.090 0.017 0.000 1.241 362 c CA 1.224 57.554 56.329 0.003 0.000 1.747 362 c CB -1.705 40.814 42.510 0.015 0.000 2.090 362 c HN 0.715 nan 8.230 nan 0.000 0.460 363 L N 1.541 122.794 121.223 0.049 0.000 2.211 363 L HA -0.136 4.204 4.340 0.000 0.000 0.216 363 L C 1.327 178.244 176.870 0.078 0.000 1.092 363 L CA 1.733 56.615 54.840 0.069 0.000 0.767 363 L CB -0.749 41.370 42.059 0.100 0.000 0.894 363 L HN 0.616 nan 8.230 nan 0.000 0.437 364 S N -0.664 115.072 115.700 0.061 0.000 2.921 364 S HA 0.559 5.029 4.470 0.000 0.000 0.244 364 S C 0.955 175.536 174.600 -0.031 0.000 1.291 364 S CA -0.233 57.986 58.200 0.032 0.000 1.010 364 S CB 0.971 64.172 63.200 0.003 0.000 1.255 364 S HN 0.524 nan 8.310 nan 0.000 0.492 365 G N 3.226 112.026 108.800 0.000 0.000 4.148 365 G HA2 -0.396 3.564 3.960 0.000 0.000 0.221 365 G HA3 -0.396 3.564 3.960 0.000 0.000 0.221 365 G C 0.372 175.267 174.900 -0.008 0.000 1.373 365 G CA 0.271 45.367 45.100 -0.006 0.000 0.940 365 G HN 0.872 nan 8.290 nan 0.000 0.610 366 N N 1.379 120.062 118.700 -0.029 0.000 2.381 366 N HA 0.280 5.020 4.740 0.000 0.000 0.241 366 N C 1.003 176.519 175.510 0.010 0.000 1.279 366 N CA 1.534 54.574 53.050 -0.016 0.000 0.896 366 N CB 0.879 39.343 38.487 -0.037 0.000 1.118 366 N HN 0.383 nan 8.380 nan 0.000 0.438 367 T N 0.518 115.088 114.554 0.028 0.000 3.058 367 T HA -0.006 4.344 4.350 0.000 0.000 0.247 367 T C 1.773 176.524 174.700 0.085 0.000 0.987 367 T CA 0.355 62.492 62.100 0.061 0.000 1.062 367 T CB -0.361 68.548 68.868 0.068 0.000 1.048 367 T HN 0.594 nan 8.240 nan 0.000 0.468 368 S N 1.803 117.538 115.700 0.058 0.000 2.365 368 S HA -0.162 4.308 4.470 0.000 0.000 0.225 368 S C 2.438 177.080 174.600 0.070 0.000 1.039 368 S CA 1.694 59.929 58.200 0.059 0.000 1.033 368 S CB -0.620 62.595 63.200 0.025 0.000 0.887 368 S HN 0.510 nan 8.310 nan 0.000 0.447 369 A N 0.667 123.513 122.820 0.042 0.000 1.971 369 A HA -0.155 4.165 4.320 0.000 0.000 0.222 369 A C 1.636 179.255 177.584 0.058 0.000 1.182 369 A CA 1.375 53.433 52.037 0.034 0.000 0.649 369 A CB -1.801 17.202 19.000 0.006 0.000 0.818 369 A HN 0.655 nan 8.150 nan 0.000 0.458 370 c N -0.099 118.548 118.600 0.078 0.000 2.608 370 c HA 0.264 4.834 4.570 0.000 0.000 0.407 370 c C 0.617 174.790 174.090 0.139 0.000 1.322 370 c CA 0.438 56.806 56.329 0.066 0.000 1.778 370 c CB -0.887 41.654 42.510 0.050 0.000 2.654 370 c HN 0.605 nan 8.230 nan 0.000 0.622 371 M N 4.771 124.401 119.600 0.049 0.000 2.022 371 M HA 0.319 4.800 4.480 0.000 0.000 0.298 371 M C -0.947 175.404 176.300 0.084 0.000 0.909 371 M CA -0.257 55.122 55.300 0.132 0.000 0.914 371 M CB 0.761 33.401 32.600 0.066 0.000 1.486 371 M HN 0.585 nan 8.290 nan 0.000 0.415 372 Y N 1.077 121.387 120.300 0.018 0.000 2.188 372 Y HA 0.622 5.172 4.550 0.000 0.000 0.360 372 Y C 1.150 177.066 175.900 0.026 0.000 1.324 372 Y CA -0.334 57.781 58.100 0.025 0.000 1.726 372 Y CB 0.535 39.014 38.460 0.032 0.000 1.536 372 Y HN 0.763 nan 8.280 nan 0.000 0.628 373 S N -0.951 114.871 115.700 0.203 0.000 2.654 373 S HA 0.515 4.985 4.470 0.000 0.000 0.267 373 S C -2.040 172.642 174.600 0.136 0.000 1.151 373 S CA -1.212 57.066 58.200 0.130 0.000 0.873 373 S CB 1.087 64.331 63.200 0.073 0.000 1.181 373 S HN 0.632 nan 8.310 nan 0.000 0.489 374 K N 0.684 121.152 120.400 0.113 0.000 2.895 374 K HA 0.430 4.750 4.320 0.000 0.000 0.191 374 K C -0.300 176.344 176.600 0.072 0.000 1.117 374 K CA -0.671 55.686 56.287 0.116 0.000 0.988 374 K CB 0.506 33.123 32.500 0.195 0.000 1.181 374 K HN 0.507 nan 8.250 nan 0.000 0.598 375 T N -0.861 113.720 114.554 0.045 0.000 3.054 375 T HA -0.017 4.333 4.350 0.000 0.000 0.259 375 T C 0.429 175.137 174.700 0.014 0.000 1.092 375 T CA 0.307 62.422 62.100 0.025 0.000 1.121 375 T CB 0.000 68.876 68.868 0.013 0.000 0.912 375 T HN 0.370 nan 8.240 nan 0.000 0.489 376 E N 1.505 121.712 120.200 0.012 0.000 2.481 376 E HA 0.403 4.753 4.350 0.000 0.000 0.263 376 E C 0.660 177.250 176.600 -0.016 0.000 0.992 376 E CA 0.252 56.648 56.400 -0.007 0.000 0.938 376 E CB 0.276 29.969 29.700 -0.011 0.000 0.933 376 E HN 0.406 nan 8.360 nan 0.000 0.453 377 G N 1.160 109.945 108.800 -0.025 0.000 2.522 377 G HA2 0.441 4.401 3.960 0.000 0.000 0.304 377 G HA3 0.441 4.401 3.960 0.000 0.000 0.304 377 G C 0.726 175.600 174.900 -0.044 0.000 1.210 377 G CA -0.112 44.971 45.100 -0.029 0.000 0.960 377 G HN 0.600 nan 8.290 nan 0.000 0.497 378 A N -0.352 122.442 122.820 -0.043 0.000 1.865 378 A HA -0.052 4.268 4.320 0.000 0.000 0.217 378 A C 2.277 179.831 177.584 -0.049 0.000 1.191 378 A CA 1.311 53.317 52.037 -0.051 0.000 0.623 378 A CB -0.665 18.311 19.000 -0.041 0.000 0.826 378 A HN 0.524 nan 8.150 nan 0.000 0.444 379 L N 0.831 122.030 121.223 -0.040 0.000 2.549 379 L HA -0.041 4.299 4.340 0.000 0.000 0.229 379 L C 1.493 178.329 176.870 -0.057 0.000 1.158 379 L CA 0.623 55.440 54.840 -0.040 0.000 0.842 379 L CB -1.280 40.761 42.059 -0.030 0.000 0.952 379 L HN 0.577 nan 8.230 nan 0.000 0.452 380 T N -1.880 112.635 114.554 -0.065 0.000 2.916 380 T HA 0.018 4.368 4.350 0.000 0.000 0.303 380 T C 0.391 175.012 174.700 -0.131 0.000 1.025 380 T CA -0.349 61.698 62.100 -0.089 0.000 1.142 380 T CB 1.067 69.891 68.868 -0.074 0.000 0.947 380 T HN 0.083 nan 8.240 nan 0.000 0.544 381 T N 5.395 119.821 114.554 -0.214 0.000 2.761 381 T HA 0.346 4.696 4.350 0.000 0.000 0.296 381 T C -1.474 172.982 174.700 -0.407 0.000 0.934 381 T CA -1.887 59.976 62.100 -0.394 0.000 1.091 381 T CB 0.442 68.883 68.868 -0.712 0.000 0.896 381 T HN 0.644 nan 8.240 nan 0.000 0.515 382 P HA 0.154 nan 4.420 nan 0.000 0.269 382 P C -1.128 176.185 177.300 0.022 0.000 1.601 382 P CA -0.039 63.013 63.100 -0.079 0.000 0.831 382 P CB -0.936 30.776 31.700 0.020 0.000 1.688 383 Y N -1.890 118.415 120.300 0.009 0.000 2.741 383 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 383 Y C -0.993 174.913 175.900 0.009 0.000 1.226 383 Y CA -1.975 56.131 58.100 0.010 0.000 1.072 383 Y CB 0.678 39.142 38.460 0.007 0.000 1.331 383 Y HN -0.050 nan 8.280 nan 0.000 0.453 384 M N 0.090 119.846 119.600 0.261 0.000 2.644 384 M HA 0.790 5.270 4.480 0.000 0.000 0.273 384 M C -1.892 174.510 176.300 0.169 0.000 1.253 384 M CA -0.649 54.744 55.300 0.154 0.000 0.852 384 M CB 2.466 35.099 32.600 0.055 0.000 1.708 384 M HN 0.653 nan 8.290 nan 0.000 0.471 385 T N 2.400 117.026 114.554 0.120 0.000 2.907 385 T HA 0.797 5.147 4.350 0.000 0.000 0.284 385 T C -1.298 173.432 174.700 0.049 0.000 1.004 385 T CA -0.491 61.658 62.100 0.082 0.000 1.063 385 T CB 1.296 70.207 68.868 0.072 0.000 0.992 385 T HN 0.637 nan 8.240 nan 0.000 0.483 386 L N 3.088 124.332 121.223 0.035 0.000 2.830 386 L HA 0.343 4.683 4.340 0.000 0.000 0.259 386 L C -0.799 176.078 176.870 0.011 0.000 0.943 386 L CA -0.375 54.477 54.840 0.020 0.000 0.997 386 L CB 0.751 42.824 42.059 0.024 0.000 1.427 386 L HN 0.710 nan 8.230 nan 0.000 0.456 387 K N 4.406 124.807 120.400 0.002 0.000 3.689 387 K HA -0.152 4.168 4.320 0.000 0.000 0.276 387 K C 0.873 177.475 176.600 0.003 0.000 0.932 387 K CA 0.845 57.131 56.287 -0.002 0.000 0.758 387 K CB -1.721 30.776 32.500 -0.006 0.000 1.500 387 K HN 1.509 nan 8.250 nan 0.000 0.448 388 G N -0.152 108.652 108.800 0.007 0.000 2.249 388 G HA2 -0.358 3.602 3.960 0.000 0.000 0.273 388 G HA3 -0.358 3.602 3.960 0.000 0.000 0.273 388 G C -0.063 174.842 174.900 0.007 0.000 1.036 388 G CA 0.582 45.687 45.100 0.009 0.000 0.824 388 G HN 0.675 nan 8.290 nan 0.000 0.504 389 S N -2.459 113.247 115.700 0.010 0.000 2.752 389 S HA 0.812 5.282 4.470 0.000 0.000 0.284 389 S C -0.891 173.718 174.600 0.016 0.000 1.189 389 S CA -0.289 57.916 58.200 0.008 0.000 0.835 389 S CB 2.728 65.933 63.200 0.009 0.000 1.192 389 S HN 1.391 nan 8.310 nan 0.000 0.506 390 V N 0.941 120.864 119.914 0.015 0.000 2.808 390 V HA 0.628 4.748 4.120 0.000 0.000 0.308 390 V C -1.980 174.139 176.094 0.042 0.000 1.099 390 V CA -0.742 61.578 62.300 0.032 0.000 0.920 390 V CB 1.613 33.429 31.823 -0.011 0.000 1.014 390 V HN 0.829 nan 8.190 nan 0.000 0.425 391 I N 6.441 127.058 120.570 0.077 0.000 2.428 391 I HA 0.720 4.890 4.170 0.000 0.000 0.279 391 I C 0.301 176.488 176.117 0.117 0.000 1.040 391 I CA -0.027 61.318 61.300 0.074 0.000 1.171 391 I CB 1.418 39.456 38.000 0.063 0.000 1.312 391 I HN 0.750 nan 8.210 nan 0.000 0.470 392 A N 4.424 127.308 122.820 0.106 0.000 2.330 392 A HA 0.587 4.907 4.320 0.000 0.000 0.329 392 A C -0.221 177.424 177.584 0.102 0.000 1.135 392 A CA -0.630 51.498 52.037 0.152 0.000 0.817 392 A CB 1.044 20.118 19.000 0.124 0.000 1.269 392 A HN 0.571 nan 8.150 nan 0.000 0.469 393 N N 1.230 119.997 118.700 0.110 0.000 3.083 393 N HA 0.093 4.833 4.740 0.000 0.000 0.260 393 N C 0.039 175.590 175.510 0.068 0.000 1.163 393 N CA -0.441 52.656 53.050 0.078 0.000 1.060 393 N CB -0.506 38.025 38.487 0.072 0.000 1.345 393 N HN 0.468 nan 8.380 nan 0.000 0.515 394 c N 1.724 120.355 118.600 0.052 0.000 2.484 394 c HA 0.000 4.570 4.570 0.000 0.000 0.332 394 c C 1.834 175.943 174.090 0.032 0.000 1.473 394 c CA 0.238 56.588 56.329 0.036 0.000 1.518 394 c CB -1.818 40.703 42.510 0.019 0.000 1.527 394 c HN 0.628 nan 8.230 nan 0.000 0.610 395 K N -0.580 119.844 120.400 0.040 0.000 2.474 395 K HA 0.288 4.608 4.320 0.000 0.000 0.202 395 K C 1.665 178.288 176.600 0.038 0.000 1.248 395 K CA 0.174 56.484 56.287 0.037 0.000 0.946 395 K CB -0.152 32.374 32.500 0.043 0.000 1.102 395 K HN 0.267 nan 8.250 nan 0.000 0.541 396 M N 0.536 120.163 119.600 0.043 0.000 2.388 396 M HA 0.070 4.550 4.480 0.000 0.000 0.265 396 M C -0.228 176.095 176.300 0.039 0.000 1.088 396 M CA 0.866 56.188 55.300 0.037 0.000 1.134 396 M CB 0.542 33.165 32.600 0.038 0.000 1.384 396 M HN 0.165 nan 8.290 nan 0.000 0.447 397 T N -4.333 110.251 114.554 0.051 0.000 2.787 397 T HA 0.375 4.725 4.350 0.000 0.000 0.297 397 T C -0.430 174.291 174.700 0.035 0.000 1.221 397 T CA -0.961 61.169 62.100 0.050 0.000 1.006 397 T CB 1.464 70.383 68.868 0.084 0.000 1.328 397 T HN -0.087 nan 8.240 nan 0.000 0.509 398 T N 1.640 116.208 114.554 0.023 0.000 2.863 398 T HA 0.296 4.646 4.350 0.000 0.000 0.299 398 T C 0.184 174.879 174.700 -0.008 0.000 0.973 398 T CA -0.450 61.655 62.100 0.008 0.000 0.994 398 T CB -1.111 67.760 68.868 0.004 0.000 0.961 398 T HN 0.755 nan 8.240 nan 0.000 0.552 399 c N 5.839 124.433 118.600 -0.010 0.000 2.485 399 c HA 0.179 4.749 4.570 0.000 0.000 0.408 399 c C 1.269 175.341 174.090 -0.030 0.000 1.034 399 c CA -0.859 55.452 56.329 -0.029 0.000 1.267 399 c CB -1.764 40.733 42.510 -0.021 0.000 1.703 399 c HN 0.624 nan 8.230 nan 0.000 0.530 400 R N 1.536 122.015 120.500 -0.035 0.000 2.234 400 R HA 0.232 4.572 4.340 0.000 0.000 0.324 400 R C -0.202 176.077 176.300 -0.035 0.000 1.054 400 R CA -0.101 55.982 56.100 -0.029 0.000 0.912 400 R CB 0.978 31.262 30.300 -0.025 0.000 1.030 400 R HN 0.656 nan 8.270 nan 0.000 0.455 401 c N 3.729 122.312 118.600 -0.029 0.000 2.281 401 c HA 0.364 4.934 4.570 0.000 0.000 0.336 401 c C 1.737 175.812 174.090 -0.025 0.000 1.217 401 c CA -0.357 55.954 56.329 -0.029 0.000 1.730 401 c CB -0.517 41.977 42.510 -0.026 0.000 2.338 401 c HN 0.936 nan 8.230 nan 0.000 0.521 402 A N 4.040 126.844 122.820 -0.027 0.000 1.898 402 A HA -0.059 4.261 4.320 0.000 0.000 0.216 402 A C 1.770 179.342 177.584 -0.021 0.000 1.181 402 A CA 2.105 54.129 52.037 -0.023 0.000 0.620 402 A CB -0.553 18.433 19.000 -0.023 0.000 0.819 402 A HN 0.924 nan 8.150 nan 0.000 0.442 403 D N 0.043 120.429 120.400 -0.023 0.000 1.989 403 D HA -0.001 4.639 4.640 0.000 0.000 0.259 403 D C -1.788 174.500 176.300 -0.020 0.000 0.992 403 D CA 0.116 54.103 54.000 -0.021 0.000 0.912 403 D CB -0.628 40.158 40.800 -0.023 0.000 1.083 403 D HN 0.206 nan 8.370 nan 0.000 0.441 404 P HA 0.133 nan 4.420 nan 0.000 0.264 404 P C -2.534 174.755 177.300 -0.017 0.000 1.236 404 P CA -0.758 62.332 63.100 -0.017 0.000 0.811 404 P CB 0.350 32.040 31.700 -0.017 0.000 0.840 405 P HA 0.216 nan 4.420 nan 0.000 0.264 405 P C 0.577 177.868 177.300 -0.014 0.000 1.179 405 P CA 1.011 64.102 63.100 -0.015 0.000 0.763 405 P CB 0.213 31.905 31.700 -0.013 0.000 0.806 406 G N 1.537 110.328 108.800 -0.015 0.000 2.347 406 G HA2 0.146 4.106 3.960 0.000 0.000 0.321 406 G HA3 0.146 4.106 3.960 0.000 0.000 0.321 406 G C -1.711 173.180 174.900 -0.015 0.000 1.412 406 G CA -0.865 44.227 45.100 -0.014 0.000 0.990 406 G HN 0.423 nan 8.290 nan 0.000 0.637 407 I N 1.104 121.666 120.570 -0.013 0.000 2.336 407 I HA 0.321 4.491 4.170 0.000 0.000 0.292 407 I C 0.126 176.235 176.117 -0.014 0.000 0.991 407 I CA -0.947 60.345 61.300 -0.013 0.000 1.227 407 I CB 1.557 39.551 38.000 -0.009 0.000 1.366 407 I HN 0.256 nan 8.210 nan 0.000 0.466 408 I N 5.438 125.998 120.570 -0.015 0.000 2.278 408 I HA 0.080 4.250 4.170 0.000 0.000 0.296 408 I C 0.616 176.726 176.117 -0.011 0.000 1.121 408 I CA 0.594 61.885 61.300 -0.015 0.000 1.267 408 I CB 0.335 38.325 38.000 -0.017 0.000 1.447 408 I HN 0.474 nan 8.210 nan 0.000 0.509 409 S N 6.844 122.536 115.700 -0.014 0.000 2.565 409 S HA 0.527 4.997 4.470 0.000 0.000 0.290 409 S C -0.362 174.226 174.600 -0.020 0.000 1.150 409 S CA -0.631 57.561 58.200 -0.013 0.000 1.058 409 S CB 1.065 64.257 63.200 -0.014 0.000 1.032 409 S HN 0.632 nan 8.310 nan 0.000 0.510 410 Q N 2.835 122.626 119.800 -0.016 0.000 2.325 410 Q HA 0.467 4.808 4.340 0.000 0.000 0.270 410 Q C -0.659 175.316 176.000 -0.041 0.000 1.020 410 Q CA -1.085 54.702 55.803 -0.027 0.000 0.785 410 Q CB 0.985 29.719 28.738 -0.006 0.000 1.259 410 Q HN 0.673 nan 8.270 nan 0.000 0.452 411 N N 1.323 119.962 118.700 -0.101 0.000 2.379 411 N HA 0.113 4.853 4.740 0.000 0.000 0.260 411 N C -0.417 174.993 175.510 -0.167 0.000 1.254 411 N CA -0.502 52.443 53.050 -0.176 0.000 0.958 411 N CB 0.054 38.327 38.487 -0.356 0.000 1.208 411 N HN 0.637 nan 8.380 nan 0.000 0.532 412 Y N -3.035 117.272 120.300 0.010 0.000 2.709 412 Y HA 0.290 4.840 4.550 0.000 0.000 0.348 412 Y C 1.709 177.616 175.900 0.012 0.000 1.267 412 Y CA -0.175 57.931 58.100 0.010 0.000 1.486 412 Y CB -0.619 37.845 38.460 0.006 0.000 1.356 412 Y HN 0.916 nan 8.280 nan 0.000 0.639 413 G N 0.516 109.460 108.800 0.240 0.000 2.320 413 G HA2 -0.333 3.627 3.960 0.000 0.000 0.242 413 G HA3 -0.333 3.627 3.960 0.000 0.000 0.242 413 G C 1.019 175.962 174.900 0.072 0.000 1.033 413 G CA 0.424 45.618 45.100 0.156 0.000 0.620 413 G HN 0.683 nan 8.290 nan 0.000 0.517 414 E N 0.052 120.273 120.200 0.035 0.000 2.016 414 E HA 0.204 4.554 4.350 0.000 0.000 0.190 414 E C 2.438 179.065 176.600 0.046 0.000 0.985 414 E CA 1.665 58.079 56.400 0.023 0.000 0.802 414 E CB -0.265 29.433 29.700 -0.004 0.000 0.762 414 E HN 1.623 nan 8.360 nan 0.000 0.448 415 A N -0.206 122.648 122.820 0.056 0.000 3.261 415 A HA -0.253 4.067 4.320 0.000 0.000 0.240 415 A C 0.747 178.370 177.584 0.065 0.000 0.644 415 A CA 1.636 53.715 52.037 0.069 0.000 1.228 415 A CB -1.865 17.185 19.000 0.084 0.000 1.281 415 A HN 0.626 nan 8.150 nan 0.000 0.685 416 V N -3.916 116.030 119.914 0.054 0.000 3.000 416 V HA 0.838 4.958 4.120 0.000 0.000 0.300 416 V C -0.337 175.781 176.094 0.039 0.000 1.251 416 V CA 0.133 62.465 62.300 0.053 0.000 0.972 416 V CB 1.581 33.439 31.823 0.058 0.000 1.065 416 V HN 1.135 nan 8.190 nan 0.000 0.431 417 S N 2.511 118.233 115.700 0.036 0.000 2.651 417 S HA 0.794 5.264 4.470 0.000 0.000 0.291 417 S C -0.378 174.237 174.600 0.025 0.000 1.141 417 S CA -0.554 57.660 58.200 0.023 0.000 1.027 417 S CB 1.599 64.808 63.200 0.014 0.000 1.043 417 S HN 1.011 nan 8.310 nan 0.000 0.530 418 L N 2.890 124.123 121.223 0.016 0.000 2.709 418 L HA 0.497 4.837 4.340 0.000 0.000 0.236 418 L C -0.996 175.879 176.870 0.007 0.000 1.266 418 L CA -0.121 54.729 54.840 0.016 0.000 0.987 418 L CB -0.338 41.730 42.059 0.015 0.000 1.306 418 L HN 0.580 nan 8.230 nan 0.000 0.467 419 I N 2.696 123.268 120.570 0.003 0.000 2.668 419 I HA 0.078 4.248 4.170 0.000 0.000 0.285 419 I C -0.096 176.017 176.117 -0.007 0.000 1.168 419 I CA 0.452 61.748 61.300 -0.007 0.000 1.424 419 I CB 0.089 38.077 38.000 -0.019 0.000 1.377 419 I HN 0.515 nan 8.210 nan 0.000 0.560 420 D N 4.825 125.220 120.400 -0.008 0.000 2.643 420 D HA 0.268 4.908 4.640 0.000 0.000 0.283 420 D C 0.595 176.889 176.300 -0.010 0.000 1.242 420 D CA -0.896 53.100 54.000 -0.007 0.000 0.863 420 D CB 0.805 41.604 40.800 -0.002 0.000 1.382 420 D HN 0.265 nan 8.370 nan 0.000 0.444 421 R N -0.405 120.090 120.500 -0.009 0.000 2.227 421 R HA -0.304 4.036 4.340 0.000 0.000 0.246 421 R C 2.125 178.418 176.300 -0.012 0.000 1.119 421 R CA 3.282 59.375 56.100 -0.011 0.000 0.930 421 R CB -0.554 29.741 30.300 -0.008 0.000 0.912 421 R HN 0.684 nan 8.270 nan 0.000 0.435 422 Q N -0.750 119.044 119.800 -0.010 0.000 2.170 422 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 422 Q C 2.090 178.083 176.000 -0.012 0.000 0.976 422 Q CA 1.756 57.553 55.803 -0.011 0.000 0.858 422 Q CB -0.292 28.441 28.738 -0.008 0.000 0.907 422 Q HN 0.237 nan 8.270 nan 0.000 0.433 423 S N -0.219 115.474 115.700 -0.012 0.000 2.357 423 S HA -0.059 4.411 4.470 0.000 0.000 0.221 423 S C 0.668 175.259 174.600 -0.016 0.000 1.031 423 S CA 0.839 59.031 58.200 -0.013 0.000 0.982 423 S CB 0.043 63.236 63.200 -0.012 0.000 0.853 423 S HN 0.597 nan 8.310 nan 0.000 0.458 424 c N 0.050 118.640 118.600 -0.017 0.000 3.082 424 c HA 0.638 5.208 4.570 0.000 0.000 0.324 424 c C 0.532 174.609 174.090 -0.022 0.000 1.210 424 c CA -0.811 55.505 56.329 -0.021 0.000 1.366 424 c CB 0.471 42.966 42.510 -0.024 0.000 1.756 424 c HN 0.567 nan 8.230 nan 0.000 0.485 425 N N 1.184 119.870 118.700 -0.023 0.000 2.392 425 N HA 0.438 5.178 4.740 0.000 0.000 0.177 425 N C -0.422 175.073 175.510 -0.026 0.000 1.066 425 N CA 0.668 53.704 53.050 -0.024 0.000 0.895 425 N CB 0.172 38.644 38.487 -0.025 0.000 0.988 425 N HN 0.712 nan 8.380 nan 0.000 0.457 426 I N 1.125 121.678 120.570 -0.028 0.000 2.586 426 I HA 0.145 4.315 4.170 0.000 0.000 0.281 426 I C -1.124 174.970 176.117 -0.040 0.000 1.145 426 I CA -0.397 60.885 61.300 -0.031 0.000 1.073 426 I CB 1.723 39.706 38.000 -0.027 0.000 1.238 426 I HN -0.078 nan 8.210 nan 0.000 0.461 427 L N 3.787 124.979 121.223 -0.052 0.000 2.456 427 L HA 0.537 4.877 4.340 0.000 0.000 0.257 427 L C -0.050 176.770 176.870 -0.083 0.000 1.162 427 L CA 0.167 54.964 54.840 -0.072 0.000 0.808 427 L CB 1.798 43.800 42.059 -0.095 0.000 1.136 427 L HN 0.559 nan 8.230 nan 0.000 0.466 428 S N 3.287 118.930 115.700 -0.095 0.000 2.720 428 S HA 0.394 4.864 4.470 0.000 0.000 0.278 428 S C -0.830 173.700 174.600 -0.117 0.000 1.172 428 S CA -0.481 57.664 58.200 -0.092 0.000 1.019 428 S CB 1.569 64.736 63.200 -0.055 0.000 1.049 428 S HN 0.294 nan 8.310 nan 0.000 0.483 429 L N 3.175 124.300 121.223 -0.163 0.000 2.825 429 L HA 0.410 4.750 4.340 0.000 0.000 0.236 429 L C -0.517 176.328 176.870 -0.042 0.000 1.301 429 L CA -0.361 54.375 54.840 -0.173 0.000 0.977 429 L CB -0.867 40.874 42.059 -0.530 0.000 1.300 429 L HN 0.642 nan 8.230 nan 0.000 0.486 430 D N 1.972 122.362 120.400 -0.016 0.000 3.038 430 D HA -0.004 4.636 4.640 0.000 0.000 0.229 430 D C 1.198 177.514 176.300 0.027 0.000 1.182 430 D CA 1.475 55.483 54.000 0.014 0.000 0.852 430 D CB -0.709 40.111 40.800 0.035 0.000 0.932 430 D HN 0.806 nan 8.370 nan 0.000 0.406 431 G N -0.638 108.169 108.800 0.011 0.000 3.426 431 G HA2 -0.140 3.820 3.960 0.000 0.000 0.196 431 G HA3 -0.140 3.820 3.960 0.000 0.000 0.196 431 G C 0.330 175.237 174.900 0.011 0.000 1.763 431 G CA -0.183 44.929 45.100 0.021 0.000 1.210 431 G HN 0.812 nan 8.290 nan 0.000 0.472 432 I N 0.023 120.594 120.570 0.002 0.000 2.793 432 I HA 0.851 5.021 4.170 0.000 0.000 0.313 432 I C -0.628 175.461 176.117 -0.047 0.000 0.998 432 I CA -0.826 60.468 61.300 -0.012 0.000 1.140 432 I CB 2.311 40.314 38.000 0.004 0.000 1.327 432 I HN 0.037 nan 8.210 nan 0.000 0.491 433 T N 5.489 120.021 114.554 -0.037 0.000 2.934 433 T HA 0.492 4.842 4.350 0.000 0.000 0.328 433 T C -0.457 174.219 174.700 -0.040 0.000 1.068 433 T CA -0.341 61.732 62.100 -0.045 0.000 1.018 433 T CB 0.681 69.533 68.868 -0.027 0.000 1.009 433 T HN 0.237 nan 8.240 nan 0.000 0.471 434 L N 2.745 123.931 121.223 -0.061 0.000 2.375 434 L HA 0.534 4.874 4.340 0.000 0.000 0.271 434 L C 0.714 177.565 176.870 -0.031 0.000 1.107 434 L CA -0.421 54.394 54.840 -0.042 0.000 0.806 434 L CB 0.618 42.642 42.059 -0.058 0.000 1.146 434 L HN 0.499 nan 8.230 nan 0.000 0.447 435 R N 2.584 123.076 120.500 -0.013 0.000 2.275 435 R HA 0.292 4.632 4.340 0.000 0.000 0.326 435 R C -0.151 176.146 176.300 -0.005 0.000 0.973 435 R CA -0.694 55.401 56.100 -0.009 0.000 0.854 435 R CB 0.525 30.828 30.300 0.004 0.000 1.156 435 R HN 0.434 nan 8.270 nan 0.000 0.487 436 L N 1.839 123.054 121.223 -0.013 0.000 2.610 436 L HA 0.219 4.559 4.340 0.000 0.000 0.232 436 L C 0.076 176.942 176.870 -0.007 0.000 1.149 436 L CA 0.937 55.772 54.840 -0.009 0.000 0.872 436 L CB -0.513 41.537 42.059 -0.015 0.000 0.992 436 L HN 0.482 nan 8.230 nan 0.000 0.447 437 S N -1.821 113.872 115.700 -0.011 0.000 2.556 437 S HA 0.858 5.328 4.470 0.000 0.000 0.271 437 S C -0.364 174.218 174.600 -0.031 0.000 1.135 437 S CA -0.256 57.934 58.200 -0.018 0.000 0.858 437 S CB 2.287 65.470 63.200 -0.027 0.000 1.114 437 S HN 0.262 nan 8.310 nan 0.000 0.468 438 G N 1.615 110.387 108.800 -0.047 0.000 2.384 438 G HA2 0.491 4.451 3.960 0.000 0.000 0.300 438 G HA3 0.491 4.451 3.960 0.000 0.000 0.300 438 G C -2.190 172.626 174.900 -0.140 0.000 1.582 438 G CA -0.652 44.375 45.100 -0.121 0.000 0.875 438 G HN 0.558 nan 8.290 nan 0.000 0.628 439 E N -0.969 119.026 120.200 -0.342 0.000 2.446 439 E HA 0.809 5.159 4.350 0.000 0.000 0.276 439 E C -1.644 174.618 176.600 -0.564 0.000 0.969 439 E CA -0.763 55.492 56.400 -0.241 0.000 0.800 439 E CB 2.596 32.220 29.700 -0.127 0.000 1.341 439 E HN 0.366 nan 8.360 nan 0.000 0.460 440 F N 0.597 120.546 119.950 -0.001 0.000 2.622 440 F HA 0.323 4.850 4.527 0.000 0.000 0.318 440 F C -0.982 174.819 175.800 0.003 0.000 1.135 440 F CA -0.876 57.125 58.000 0.001 0.000 1.015 440 F CB 1.861 40.862 39.000 0.002 0.000 1.275 440 F HN 0.206 nan 8.300 nan 0.000 0.457 441 D N 1.681 122.182 120.400 0.168 0.000 2.477 441 D HA 0.870 5.510 4.640 0.000 0.000 0.234 441 D C -0.978 175.380 176.300 0.097 0.000 1.048 441 D CA -0.686 53.376 54.000 0.103 0.000 0.959 441 D CB 2.526 43.359 40.800 0.055 0.000 1.408 441 D HN 0.741 nan 8.370 nan 0.000 0.496 442 A N 0.097 122.960 122.820 0.072 0.000 2.567 442 A HA 0.625 4.945 4.320 0.000 0.000 0.291 442 A C -1.327 176.291 177.584 0.056 0.000 1.048 442 A CA -0.645 51.428 52.037 0.059 0.000 0.661 442 A CB 1.628 20.666 19.000 0.064 0.000 1.288 442 A HN 0.359 nan 8.150 nan 0.000 0.424 443 T N 0.483 115.064 114.554 0.044 0.000 2.900 443 T HA 0.641 4.991 4.350 0.000 0.000 0.295 443 T C -1.807 172.930 174.700 0.063 0.000 1.044 443 T CA -0.160 61.975 62.100 0.057 0.000 0.995 443 T CB 1.301 70.187 68.868 0.031 0.000 1.072 443 T HN 0.721 nan 8.240 nan 0.000 0.473 444 Y N 3.141 123.441 120.300 0.001 0.000 2.350 444 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 444 Y C -0.332 175.567 175.900 -0.002 0.000 0.961 444 Y CA -0.592 57.507 58.100 -0.002 0.000 1.100 444 Y CB 1.226 39.683 38.460 -0.005 0.000 1.179 444 Y HN 0.805 nan 8.280 nan 0.000 0.454 445 Q N 3.150 123.000 119.800 0.084 0.000 2.804 445 Q HA 0.508 4.848 4.340 0.000 0.000 0.302 445 Q C -2.130 173.895 176.000 0.041 0.000 0.885 445 Q CA -1.422 54.450 55.803 0.114 0.000 0.759 445 Q CB 2.457 31.226 28.738 0.051 0.000 1.465 445 Q HN 0.541 nan 8.270 nan 0.000 0.432 446 K N 0.386 120.819 120.400 0.054 0.000 2.426 446 K HA 0.502 4.822 4.320 0.000 0.000 0.251 446 K C -1.476 175.135 176.600 0.018 0.000 0.941 446 K CA -0.785 55.520 56.287 0.031 0.000 0.808 446 K CB 1.507 34.043 32.500 0.060 0.000 1.265 446 K HN 0.660 nan 8.250 nan 0.000 0.432 447 N N 3.945 122.648 118.700 0.006 0.000 2.518 447 N HA 0.320 5.060 4.740 0.000 0.000 0.254 447 N C -0.497 175.017 175.510 0.007 0.000 0.979 447 N CA -0.379 52.674 53.050 0.004 0.000 0.930 447 N CB 0.974 39.459 38.487 -0.004 0.000 1.152 447 N HN 0.497 nan 8.380 nan 0.000 0.505 448 I N 0.560 121.136 120.570 0.010 0.000 2.696 448 I HA 0.079 4.249 4.170 0.000 0.000 0.284 448 I C 0.596 176.717 176.117 0.007 0.000 1.129 448 I CA 0.293 61.599 61.300 0.011 0.000 1.410 448 I CB 0.716 38.724 38.000 0.013 0.000 1.399 448 I HN 0.243 nan 8.210 nan 0.000 0.579 449 S N 6.185 121.889 115.700 0.007 0.000 2.539 449 S HA 0.405 4.875 4.470 0.000 0.000 0.235 449 S C -0.252 174.352 174.600 0.006 0.000 1.326 449 S CA -0.649 57.554 58.200 0.005 0.000 1.183 449 S CB 0.316 63.518 63.200 0.003 0.000 1.073 449 S HN 0.461 nan 8.310 nan 0.000 0.480 450 I N 1.092 121.666 120.570 0.006 0.000 2.556 450 I HA 0.399 4.569 4.170 0.000 0.000 0.284 450 I C 0.178 176.299 176.117 0.006 0.000 1.114 450 I CA -0.139 61.165 61.300 0.007 0.000 1.418 450 I CB 0.478 38.482 38.000 0.006 0.000 1.394 450 I HN 0.286 nan 8.210 nan 0.000 0.552 451 Q N 5.410 125.214 119.800 0.006 0.000 2.340 451 Q HA 0.216 4.556 4.340 0.000 0.000 0.259 451 Q C -0.897 175.107 176.000 0.006 0.000 0.964 451 Q CA -0.631 55.175 55.803 0.006 0.000 0.900 451 Q CB 1.681 30.422 28.738 0.006 0.000 1.228 451 Q HN 0.802 nan 8.270 nan 0.000 0.449 452 D N 0.950 121.353 120.400 0.005 0.000 2.362 452 D HA 0.161 4.801 4.640 0.000 0.000 0.238 452 D C -0.126 176.178 176.300 0.006 0.000 1.212 452 D CA -0.182 53.821 54.000 0.006 0.000 0.902 452 D CB 0.690 41.493 40.800 0.005 0.000 1.180 452 D HN 0.169 nan 8.370 nan 0.000 0.445 453 S N -0.786 114.918 115.700 0.007 0.000 2.671 453 S HA 0.473 4.943 4.470 0.000 0.000 0.299 453 S C -1.261 173.344 174.600 0.008 0.000 1.116 453 S CA -0.832 57.373 58.200 0.008 0.000 0.912 453 S CB 1.021 64.227 63.200 0.009 0.000 1.130 453 S HN 0.577 nan 8.310 nan 0.000 0.501 454 Q N 0.000 119.806 119.800 0.010 0.000 2.315 454 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 454 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 454 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 454 Q HN 0.000 nan 8.270 nan 0.000 0.481