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 1pp9_1_O DATA FIRST_RESID 12 DATA SEQUENCE EXXXXVPPHP QDLEFTRLPN GLVIASLENY APASRIGLFI KAGSRYENSN DATA SEQUENCE NLGTSHLLRL ASSLTTKGAS SFKITRGIEA VGGKLSVTST RENMAYTVEC DATA SEQUENCE LRDDVDILME FLLNVTTAPE FRRWEVAALQ PQLRIDKAVA LQNPQAHVIE DATA SEQUENCE NLHAAAYRNA LANSLYCPDY RIGKVTPVEL HDYVQNHFTS ARMALIGLGV DATA SEQUENCE SHPVLKQVAE QFLNIRGGLG LSGAKAKYHG GEIREQNGDS LVHAALVAES DATA SEQUENCE AAIGSAEANA FSVLQHVLGA GPHVKRGSNA TSSLYQAVAK GVHQPFDVSA DATA SEQUENCE FNASYSDSGL FGFYTISQAA SAGDVIKAAY NQVKTIAQGN LSNPDVQAAK DATA SEQUENCE NKLKAGYLMS VESSEGFLDE VGSQALAAGS YTPPSTVLQQ IDAVADADVI DATA SEQUENCE NAAKKFVSGR KSMAASGNLG HTPFIDEL 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.599 176.600 -0.002 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 18 P HA 0.321 nan 4.420 nan 0.000 0.271 18 P C -2.311 175.007 177.300 0.030 0.000 1.238 18 P CA -0.457 62.653 63.100 0.017 0.000 0.794 18 P CB -0.179 31.532 31.700 0.017 0.000 0.959 19 P HA 0.253 nan 4.420 nan 0.000 0.000 19 P C -0.361 177.018 177.300 0.132 0.000 0.000 19 P CA 0.562 63.703 63.100 0.068 0.000 0.000 19 P CB 0.006 31.770 31.700 0.106 0.000 0.000 20 H N -1.814 nan 119.070 nan 0.000 0.000 20 H HA 0.288 4.844 4.556 0.000 0.000 0.000 20 H C -2.484 172.879 175.328 0.058 0.000 0.000 20 H CA -1.568 54.549 56.048 0.114 0.000 0.000 20 H CB -0.340 29.475 29.762 0.090 0.000 0.000 20 H HN 0.227 nan 8.280 nan 0.000 0.000 21 P HA 0.016 nan 4.420 nan 0.000 0.261 21 P C -0.709 176.679 177.300 0.147 0.000 1.203 21 P CA 0.257 63.431 63.100 0.123 0.000 0.767 21 P CB 1.105 32.832 31.700 0.045 0.000 0.785 22 Q N 1.761 121.641 119.800 0.133 0.000 2.544 22 Q HA 0.147 4.487 4.340 0.000 0.000 0.194 22 Q C -0.393 175.634 176.000 0.046 0.000 1.104 22 Q CA -0.095 55.764 55.803 0.093 0.000 1.131 22 Q CB 0.448 29.197 28.738 0.019 0.000 1.210 22 Q HN 0.503 nan 8.270 nan 0.000 0.639 23 D N -0.092 120.329 120.400 0.034 0.000 2.269 23 D HA 0.321 4.961 4.640 0.000 0.000 0.244 23 D C -1.123 175.179 176.300 0.003 0.000 0.992 23 D CA -0.654 53.367 54.000 0.034 0.000 0.894 23 D CB 1.067 41.896 40.800 0.049 0.000 1.248 23 D HN 0.178 nan 8.370 nan 0.000 0.468 24 L N 1.364 122.592 121.223 0.009 0.000 2.410 24 L HA 0.190 4.530 4.340 0.000 0.000 0.273 24 L C -0.329 176.509 176.870 -0.053 0.000 1.152 24 L CA 0.445 55.260 54.840 -0.041 0.000 0.855 24 L CB 0.273 42.228 42.059 -0.172 0.000 1.129 24 L HN 0.319 nan 8.230 nan 0.000 0.463 25 E N 5.085 125.208 120.200 -0.129 0.000 2.175 25 E HA 0.278 4.628 4.350 0.000 0.000 0.278 25 E C -1.443 175.016 176.600 -0.236 0.000 0.969 25 E CA -0.405 55.809 56.400 -0.310 0.000 0.796 25 E CB 1.706 30.981 29.700 -0.708 0.000 1.104 25 E HN 0.482 nan 8.360 nan 0.000 0.395 26 F N 1.591 121.406 119.950 -0.226 0.000 2.520 26 F HA 0.421 4.948 4.527 0.000 0.000 0.322 26 F C -0.733 175.089 175.800 0.037 0.000 1.103 26 F CA -0.189 57.789 58.000 -0.036 0.000 0.926 26 F CB 1.943 40.948 39.000 0.010 0.000 1.154 26 F HN 0.214 nan 8.300 nan 0.000 0.453 27 T N 5.375 119.820 114.554 -0.181 0.000 3.032 27 T HA 0.363 4.713 4.350 0.000 0.000 0.312 27 T C -1.380 173.193 174.700 -0.213 0.000 1.078 27 T CA -0.746 61.337 62.100 -0.028 0.000 1.028 27 T CB 1.722 70.673 68.868 0.138 0.000 1.091 27 T HN 0.731 nan 8.240 nan 0.000 0.457 28 R N 3.705 124.179 120.500 -0.043 0.000 2.387 28 R HA 0.696 5.036 4.340 0.000 0.000 0.314 28 R C -0.846 175.447 176.300 -0.011 0.000 0.958 28 R CA -0.694 55.382 56.100 -0.041 0.000 0.846 28 R CB 0.660 31.001 30.300 0.068 0.000 1.147 28 R HN 0.542 nan 8.270 nan 0.000 0.447 29 L N 5.437 126.641 121.223 -0.032 0.000 2.468 29 L HA 0.373 4.713 4.340 0.000 0.000 0.254 29 L C -1.463 175.403 176.870 -0.007 0.000 1.171 29 L CA -2.356 52.472 54.840 -0.021 0.000 0.809 29 L CB 0.956 42.993 42.059 -0.036 0.000 1.155 29 L HN 0.557 nan 8.230 nan 0.000 0.473 30 P HA -0.139 nan 4.420 nan 0.000 0.218 30 P C 0.606 177.904 177.300 -0.002 0.000 1.148 30 P CA 1.122 64.222 63.100 -0.001 0.000 0.822 30 P CB -0.042 31.655 31.700 -0.005 0.000 0.784 31 N N -1.276 117.419 118.700 -0.009 0.000 2.515 31 N HA 0.047 4.787 4.740 0.000 0.000 0.191 31 N C 1.240 176.747 175.510 -0.005 0.000 1.182 31 N CA 0.975 54.020 53.050 -0.009 0.000 0.879 31 N CB -1.041 37.437 38.487 -0.014 0.000 0.984 31 N HN 0.203 nan 8.380 nan 0.000 0.453 32 G N -0.682 108.117 108.800 -0.002 0.000 2.217 32 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 32 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 32 G C -0.197 174.698 174.900 -0.007 0.000 0.990 32 G CA 0.189 45.292 45.100 0.004 0.000 0.627 32 G HN 0.525 nan 8.290 nan 0.000 0.522 33 L N 1.994 123.203 121.223 -0.023 0.000 2.455 33 L HA 0.620 4.960 4.340 0.000 0.000 0.272 33 L C 0.467 177.287 176.870 -0.082 0.000 1.174 33 L CA -0.212 54.603 54.840 -0.041 0.000 0.869 33 L CB 1.263 43.298 42.059 -0.041 0.000 1.130 33 L HN 0.094 nan 8.230 nan 0.000 0.474 34 V N 6.643 126.488 119.914 -0.116 0.000 2.472 34 V HA 0.427 4.547 4.120 0.000 0.000 0.290 34 V C -0.212 175.722 176.094 -0.267 0.000 1.037 34 V CA -0.381 61.763 62.300 -0.260 0.000 0.908 34 V CB 1.541 33.186 31.823 -0.296 0.000 0.985 34 V HN 0.585 nan 8.190 nan 0.000 0.454 35 I N 4.355 124.724 120.570 -0.334 0.000 2.410 35 I HA 0.753 4.923 4.170 0.000 0.000 0.286 35 I C 0.130 176.150 176.117 -0.163 0.000 1.009 35 I CA -0.219 60.947 61.300 -0.223 0.000 1.111 35 I CB 1.745 39.608 38.000 -0.228 0.000 1.262 35 I HN 0.665 nan 8.210 nan 0.000 0.443 36 A N 4.508 127.266 122.820 -0.104 0.000 2.414 36 A HA 0.981 5.301 4.320 0.000 0.000 0.306 36 A C -0.476 177.143 177.584 0.059 0.000 1.054 36 A CA -0.364 51.675 52.037 0.004 0.000 0.724 36 A CB 1.586 20.554 19.000 -0.053 0.000 1.267 36 A HN 0.734 nan 8.150 nan 0.000 0.418 37 S N 0.437 116.215 115.700 0.130 0.000 2.615 37 S HA 0.777 5.247 4.470 0.000 0.000 0.269 37 S C -1.569 173.072 174.600 0.067 0.000 1.161 37 S CA -0.651 57.614 58.200 0.108 0.000 0.817 37 S CB 1.382 64.675 63.200 0.156 0.000 1.131 37 S HN 1.917 nan 8.310 nan 0.000 0.467 38 L N 1.114 122.373 121.223 0.061 0.000 2.482 38 L HA 0.731 5.071 4.340 0.000 0.000 0.269 38 L C -1.088 175.744 176.870 -0.063 0.000 0.967 38 L CA -0.261 54.587 54.840 0.014 0.000 0.851 38 L CB 1.889 43.995 42.059 0.078 0.000 1.242 38 L HN 0.934 nan 8.230 nan 0.000 0.404 39 E N 2.814 122.923 120.200 -0.152 0.000 1.941 39 E HA 0.233 4.583 4.350 0.000 0.000 0.275 39 E C 0.103 176.437 176.600 -0.443 0.000 1.113 39 E CA -0.058 56.147 56.400 -0.325 0.000 0.878 39 E CB 0.380 29.823 29.700 -0.428 0.000 1.070 39 E HN 0.608 nan 8.360 nan 0.000 0.399 40 N N 3.482 122.004 118.700 -0.296 0.000 2.280 40 N HA -0.074 4.666 4.740 0.000 0.000 0.192 40 N C -0.392 175.086 175.510 -0.054 0.000 1.109 40 N CA -0.226 52.724 53.050 -0.167 0.000 0.855 40 N CB -0.390 38.038 38.487 -0.099 0.000 0.974 40 N HN 0.452 nan 8.380 nan 0.000 0.482 41 Y N -1.321 118.973 120.300 -0.010 0.000 4.604 41 Y HA -0.290 4.260 4.550 0.000 0.000 0.230 41 Y C 0.876 176.773 175.900 -0.004 0.000 1.066 41 Y CA -0.041 58.054 58.100 -0.008 0.000 1.990 41 Y CB -2.365 36.089 38.460 -0.010 0.000 1.619 41 Y HN 0.413 nan 8.280 nan 0.000 0.649 42 A N 0.075 122.940 122.820 0.075 0.000 2.406 42 A HA 0.417 4.737 4.320 0.000 0.000 0.243 42 A C -0.804 176.812 177.584 0.055 0.000 1.082 42 A CA -0.466 51.604 52.037 0.055 0.000 0.786 42 A CB 0.193 19.206 19.000 0.023 0.000 1.029 42 A HN 0.087 nan 8.150 nan 0.000 0.495 43 P HA 0.096 nan 4.420 nan 0.000 0.225 43 P C 0.181 177.500 177.300 0.031 0.000 1.156 43 P CA 1.570 64.693 63.100 0.039 0.000 0.787 43 P CB 0.214 31.932 31.700 0.030 0.000 0.802 44 A N -1.161 121.676 122.820 0.028 0.000 2.354 44 A HA 0.690 5.010 4.320 0.000 0.000 0.321 44 A C -0.171 177.428 177.584 0.025 0.000 1.125 44 A CA -0.302 51.750 52.037 0.025 0.000 0.799 44 A CB 1.118 20.132 19.000 0.025 0.000 1.293 44 A HN -0.084 nan 8.150 nan 0.000 0.452 45 S N -0.196 115.519 115.700 0.026 0.000 2.600 45 S HA 0.770 5.240 4.470 0.000 0.000 0.300 45 S C -0.366 174.257 174.600 0.038 0.000 1.087 45 S CA -0.711 57.505 58.200 0.027 0.000 0.965 45 S CB 1.638 64.851 63.200 0.021 0.000 1.089 45 S HN 0.713 nan 8.310 nan 0.000 0.496 46 R N 1.709 122.238 120.500 0.049 0.000 2.514 46 R HA 0.520 4.860 4.340 0.000 0.000 0.296 46 R C -1.812 174.531 176.300 0.072 0.000 1.012 46 R CA -0.463 55.675 56.100 0.063 0.000 0.897 46 R CB 0.504 30.851 30.300 0.078 0.000 1.184 46 R HN 0.512 nan 8.270 nan 0.000 0.440 47 I N 3.046 123.658 120.570 0.069 0.000 2.465 47 I HA 0.537 4.707 4.170 0.000 0.000 0.291 47 I C 0.281 176.455 176.117 0.096 0.000 1.014 47 I CA -0.777 60.569 61.300 0.077 0.000 1.093 47 I CB 1.584 39.616 38.000 0.053 0.000 1.267 47 I HN 0.782 nan 8.210 nan 0.000 0.431 48 G N 5.401 114.292 108.800 0.152 0.000 2.617 48 G HA2 0.596 4.556 3.960 0.000 0.000 0.306 48 G HA3 0.596 4.556 3.960 0.000 0.000 0.306 48 G C -1.861 173.161 174.900 0.204 0.000 1.360 48 G CA -0.443 44.748 45.100 0.151 0.000 0.983 48 G HN 0.392 nan 8.290 nan 0.000 0.496 49 L N 2.320 123.579 121.223 0.060 0.000 2.276 49 L HA 0.725 5.065 4.340 0.000 0.000 0.286 49 L C -1.380 175.489 176.870 -0.002 0.000 1.024 49 L CA -1.125 53.766 54.840 0.084 0.000 0.826 49 L CB 0.313 42.373 42.059 0.002 0.000 1.211 49 L HN 0.312 nan 8.230 nan 0.000 0.422 50 F N 5.946 125.884 119.950 -0.019 0.000 2.408 50 F HA 0.593 5.120 4.527 0.000 0.000 0.344 50 F C 0.236 175.996 175.800 -0.066 0.000 1.112 50 F CA -0.355 57.632 58.000 -0.022 0.000 1.096 50 F CB 1.039 40.032 39.000 -0.011 0.000 1.129 50 F HN 0.264 nan 8.300 nan 0.000 0.486 51 I N 2.570 123.152 120.570 0.019 0.000 2.647 51 I HA 0.306 4.476 4.170 0.000 0.000 0.295 51 I C -0.481 175.635 176.117 -0.002 0.000 1.078 51 I CA -1.112 60.136 61.300 -0.087 0.000 1.048 51 I CB 2.270 40.027 38.000 -0.406 0.000 1.239 51 I HN 0.388 nan 8.210 nan 0.000 0.421 52 K N 4.487 124.885 120.400 -0.002 0.000 2.111 52 K HA 0.451 4.771 4.320 0.000 0.000 0.249 52 K C 0.264 176.826 176.600 -0.062 0.000 1.157 52 K CA -0.011 56.303 56.287 0.045 0.000 1.048 52 K CB 0.440 32.927 32.500 -0.021 0.000 1.498 52 K HN 0.758 nan 8.250 nan 0.000 0.344 53 A N 1.755 124.652 122.820 0.127 0.000 2.622 53 A HA 0.232 4.552 4.320 0.000 0.000 0.283 53 A C 0.726 178.536 177.584 0.377 0.000 0.998 53 A CA -0.406 51.743 52.037 0.188 0.000 0.985 53 A CB 0.515 19.708 19.000 0.322 0.000 1.236 53 A HN 0.604 nan 8.150 nan 0.000 0.559 54 G N 0.084 109.081 108.800 0.328 0.000 2.716 54 G HA2 0.318 4.278 3.960 0.000 0.000 0.251 54 G HA3 0.318 4.278 3.960 0.000 0.000 0.251 54 G C 1.245 176.203 174.900 0.097 0.000 1.224 54 G CA 0.473 45.658 45.100 0.141 0.000 0.891 54 G HN 0.888 nan 8.290 nan 0.000 0.561 55 S N -0.497 115.177 115.700 -0.042 0.000 2.440 55 S HA -0.243 4.227 4.470 0.000 0.000 0.240 55 S C 2.074 176.596 174.600 -0.129 0.000 1.014 55 S CA 1.470 59.623 58.200 -0.078 0.000 0.980 55 S CB -0.359 62.752 63.200 -0.149 0.000 0.775 55 S HN 0.836 nan 8.310 nan 0.000 0.499 56 R N -0.034 120.295 120.500 -0.285 0.000 2.193 56 R HA -0.076 4.264 4.340 0.000 0.000 0.229 56 R C 1.072 177.109 176.300 -0.438 0.000 1.110 56 R CA 1.382 57.227 56.100 -0.426 0.000 0.988 56 R CB -0.790 29.138 30.300 -0.620 0.000 0.871 56 R HN 0.502 nan 8.270 nan 0.000 0.458 57 Y N 1.478 121.761 120.300 -0.029 0.000 2.490 57 Y HA 0.231 4.781 4.550 0.000 0.000 0.281 57 Y C 0.164 176.108 175.900 0.072 0.000 1.174 57 Y CA -0.321 57.752 58.100 -0.045 0.000 1.295 57 Y CB 0.018 38.277 38.460 -0.334 0.000 1.062 57 Y HN 0.147 nan 8.280 nan 0.000 0.522 58 E N 1.179 121.497 120.200 0.197 0.000 2.319 58 E HA 0.173 4.523 4.350 0.000 0.000 0.268 58 E C -0.240 176.434 176.600 0.123 0.000 1.050 58 E CA -0.537 55.993 56.400 0.217 0.000 0.878 58 E CB 0.641 30.402 29.700 0.102 0.000 1.066 58 E HN 0.296 nan 8.360 nan 0.000 0.406 59 N N -1.079 117.696 118.700 0.124 0.000 2.815 59 N HA 0.059 4.799 4.740 0.000 0.000 0.315 59 N C 0.387 175.943 175.510 0.078 0.000 1.320 59 N CA -0.605 52.497 53.050 0.087 0.000 0.846 59 N CB 0.518 39.058 38.487 0.088 0.000 1.344 59 N HN 0.321 nan 8.380 nan 0.000 0.593 60 S N -1.176 114.566 115.700 0.069 0.000 2.500 60 S HA -0.092 4.378 4.470 0.000 0.000 0.239 60 S C 0.502 175.161 174.600 0.098 0.000 0.989 60 S CA 0.555 58.804 58.200 0.081 0.000 0.951 60 S CB -0.690 62.547 63.200 0.063 0.000 0.759 60 S HN 0.555 nan 8.310 nan 0.000 0.523 61 N N 2.700 121.451 118.700 0.084 0.000 2.392 61 N HA 0.041 4.782 4.740 0.000 0.000 0.177 61 N C 0.498 176.051 175.510 0.072 0.000 1.066 61 N CA 0.749 53.849 53.050 0.082 0.000 0.895 61 N CB -0.119 38.408 38.487 0.066 0.000 0.988 61 N HN 0.825 nan 8.380 nan 0.000 0.457 62 N N 0.356 119.097 118.700 0.067 0.000 2.377 62 N HA 0.057 4.797 4.740 0.000 0.000 0.259 62 N C -0.475 175.029 175.510 -0.009 0.000 1.332 62 N CA -0.181 52.890 53.050 0.034 0.000 0.877 62 N CB -0.407 38.124 38.487 0.073 0.000 1.299 62 N HN -0.009 nan 8.380 nan 0.000 0.501 63 L N 0.511 121.731 121.223 -0.005 0.000 2.559 63 L HA 0.208 4.548 4.340 0.000 0.000 0.282 63 L C 1.577 178.377 176.870 -0.117 0.000 1.232 63 L CA 1.416 56.231 54.840 -0.041 0.000 0.885 63 L CB 0.117 42.176 42.059 0.000 0.000 1.131 63 L HN 0.536 nan 8.230 nan 0.000 0.498 64 G N 1.488 110.222 108.800 -0.111 0.000 2.225 64 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 64 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 64 G C 0.869 175.669 174.900 -0.167 0.000 0.988 64 G CA 0.496 45.530 45.100 -0.110 0.000 0.625 64 G HN 0.626 nan 8.290 nan 0.000 0.527 65 T N 1.546 115.959 114.554 -0.235 0.000 2.720 65 T HA -0.108 4.242 4.350 0.000 0.000 0.268 65 T C 2.729 177.136 174.700 -0.488 0.000 1.037 65 T CA 2.756 64.647 62.100 -0.348 0.000 1.144 65 T CB -0.419 68.240 68.868 -0.347 0.000 0.864 65 T HN 1.248 nan 8.240 nan 0.000 0.444 66 S N 0.446 115.785 115.700 -0.602 0.000 2.481 66 S HA -0.098 4.372 4.470 0.000 0.000 0.231 66 S C 1.771 176.264 174.600 -0.179 0.000 0.996 66 S CA 0.834 58.733 58.200 -0.501 0.000 0.942 66 S CB -0.677 62.268 63.200 -0.425 0.000 0.768 66 S HN 0.766 nan 8.310 nan 0.000 0.520 67 H N 0.351 119.265 119.070 -0.259 0.000 2.333 67 H HA 0.078 4.634 4.556 0.000 0.000 0.302 67 H C 2.147 177.384 175.328 -0.152 0.000 1.075 67 H CA 1.123 57.053 56.048 -0.196 0.000 1.348 67 H CB -0.136 29.528 29.762 -0.163 0.000 1.393 67 H HN 0.373 nan 8.280 nan 0.000 0.509 68 L N 0.911 122.023 121.223 -0.186 0.000 2.083 68 L HA -0.127 4.213 4.340 0.000 0.000 0.209 68 L C 2.330 179.117 176.870 -0.140 0.000 1.083 68 L CA 1.098 55.795 54.840 -0.238 0.000 0.752 68 L CB -0.766 41.143 42.059 -0.250 0.000 0.899 68 L HN 0.358 nan 8.230 nan 0.000 0.433 69 L N -0.050 121.088 121.223 -0.141 0.000 2.042 69 L HA -0.216 4.124 4.340 0.000 0.000 0.210 69 L C 2.750 179.659 176.870 0.065 0.000 1.076 69 L CA 2.079 56.896 54.840 -0.039 0.000 0.749 69 L CB -0.736 41.292 42.059 -0.052 0.000 0.893 69 L HN 0.384 nan 8.230 nan 0.000 0.432 70 R N -0.701 119.811 120.500 0.019 0.000 2.127 70 R HA -0.138 4.202 4.340 0.000 0.000 0.238 70 R C 1.974 178.272 176.300 -0.003 0.000 1.134 70 R CA 1.686 57.777 56.100 -0.015 0.000 0.975 70 R CB -0.297 29.987 30.300 -0.026 0.000 0.865 70 R HN 0.499 nan 8.270 nan 0.000 0.447 71 L N -0.334 120.893 121.223 0.008 0.000 2.558 71 L HA 0.171 4.511 4.340 0.000 0.000 0.225 71 L C 1.690 178.565 176.870 0.008 0.000 1.128 71 L CA 0.351 55.187 54.840 -0.005 0.000 0.868 71 L CB 0.139 42.165 42.059 -0.055 0.000 1.006 71 L HN 0.215 nan 8.230 nan 0.000 0.454 72 A N -0.398 122.451 122.820 0.047 0.000 2.423 72 A HA 0.054 4.374 4.320 0.000 0.000 0.246 72 A C 2.146 179.800 177.584 0.117 0.000 1.278 72 A CA 0.542 52.632 52.037 0.088 0.000 0.903 72 A CB -0.213 18.879 19.000 0.153 0.000 0.997 72 A HN 0.370 nan 8.150 nan 0.000 0.510 73 S N -0.710 115.068 115.700 0.129 0.000 2.465 73 S HA -0.125 4.345 4.470 0.000 0.000 0.241 73 S C 1.673 176.310 174.600 0.062 0.000 1.000 73 S CA 1.810 60.110 58.200 0.167 0.000 0.964 73 S CB -0.357 62.952 63.200 0.182 0.000 0.763 73 S HN 0.415 nan 8.310 nan 0.000 0.512 74 S N 0.021 115.731 115.700 0.017 0.000 2.556 74 S HA 0.412 4.883 4.470 0.000 0.000 0.216 74 S C 0.549 175.128 174.600 -0.035 0.000 0.970 74 S CA -0.590 57.592 58.200 -0.030 0.000 0.912 74 S CB -0.446 62.731 63.200 -0.039 0.000 0.790 74 S HN 0.480 nan 8.310 nan 0.000 0.504 75 L N 2.001 123.209 121.223 -0.025 0.000 2.472 75 L HA 0.213 4.553 4.340 0.000 0.000 0.260 75 L C 0.802 177.625 176.870 -0.080 0.000 1.209 75 L CA -0.369 54.443 54.840 -0.046 0.000 0.817 75 L CB -0.004 42.027 42.059 -0.047 0.000 1.106 75 L HN 0.058 nan 8.230 nan 0.000 0.479 76 T N 0.925 115.436 114.554 -0.071 0.000 2.946 76 T HA 0.152 4.502 4.350 0.000 0.000 0.312 76 T C 0.349 174.976 174.700 -0.122 0.000 1.066 76 T CA 0.052 62.115 62.100 -0.061 0.000 1.138 76 T CB 0.260 69.112 68.868 -0.026 0.000 1.014 76 T HN 0.834 nan 8.240 nan 0.000 0.544 77 T N -0.032 114.475 114.554 -0.078 0.000 2.888 77 T HA 0.480 4.830 4.350 0.000 0.000 0.288 77 T C 1.057 175.729 174.700 -0.048 0.000 1.063 77 T CA -1.190 60.850 62.100 -0.100 0.000 1.010 77 T CB 1.693 70.516 68.868 -0.075 0.000 1.214 77 T HN 0.396 nan 8.240 nan 0.000 0.533 78 K N 0.133 120.504 120.400 -0.048 0.000 2.103 78 K HA 0.010 4.330 4.320 0.000 0.000 0.207 78 K C 2.036 178.634 176.600 -0.003 0.000 1.048 78 K CA 1.593 57.867 56.287 -0.021 0.000 0.930 78 K CB -0.478 32.009 32.500 -0.021 0.000 0.716 78 K HN 0.772 nan 8.250 nan 0.000 0.444 79 G N -0.434 108.364 108.800 -0.004 0.000 3.088 79 G HA2 0.348 4.308 3.960 0.000 0.000 0.217 79 G HA3 0.348 4.308 3.960 0.000 0.000 0.217 79 G C -0.279 174.650 174.900 0.050 0.000 1.159 79 G CA 0.221 45.325 45.100 0.005 0.000 0.760 79 G HN 0.275 nan 8.290 nan 0.000 0.550 80 A N 0.340 123.206 122.820 0.077 0.000 2.491 80 A HA 0.633 4.953 4.320 0.000 0.000 0.293 80 A C 0.013 177.651 177.584 0.091 0.000 1.047 80 A CA -0.090 52.032 52.037 0.142 0.000 0.735 80 A CB 0.630 19.816 19.000 0.309 0.000 1.281 80 A HN 0.784 nan 8.150 nan 0.000 0.398 81 S N 1.435 117.197 115.700 0.103 0.000 2.589 81 S HA 0.339 4.809 4.470 0.000 0.000 0.265 81 S C 1.412 176.056 174.600 0.074 0.000 1.342 81 S CA 0.481 58.737 58.200 0.094 0.000 1.005 81 S CB 1.308 64.587 63.200 0.133 0.000 0.909 81 S HN 1.643 nan 8.310 nan 0.000 0.555 82 S N 0.891 116.632 115.700 0.069 0.000 2.370 82 S HA -0.173 4.297 4.470 0.000 0.000 0.226 82 S C 1.429 176.056 174.600 0.046 0.000 1.033 82 S CA 1.584 59.804 58.200 0.034 0.000 1.011 82 S CB -0.953 62.279 63.200 0.053 0.000 0.852 82 S HN 0.728 nan 8.310 nan 0.000 0.457 83 F N 2.082 122.013 119.950 -0.032 0.000 2.102 83 F HA -0.041 4.486 4.527 0.000 0.000 0.298 83 F C 2.311 178.074 175.800 -0.061 0.000 1.105 83 F CA 2.161 60.141 58.000 -0.034 0.000 1.239 83 F CB -0.419 38.578 39.000 -0.005 0.000 0.991 83 F HN 0.168 nan 8.300 nan 0.000 0.474 84 K N 0.628 121.091 120.400 0.105 0.000 2.057 84 K HA -0.169 4.151 4.320 0.000 0.000 0.207 84 K C 2.106 178.518 176.600 -0.313 0.000 1.049 84 K CA 1.929 58.211 56.287 -0.009 0.000 0.931 84 K CB -0.340 32.264 32.500 0.174 0.000 0.714 84 K HN 0.407 nan 8.250 nan 0.000 0.440 85 I N 0.685 121.005 120.570 -0.416 0.000 2.163 85 I HA -0.304 3.866 4.170 0.000 0.000 0.243 85 I C 2.209 177.936 176.117 -0.650 0.000 1.085 85 I CA 1.603 62.401 61.300 -0.837 0.000 1.347 85 I CB -0.507 37.217 38.000 -0.460 0.000 1.044 85 I HN 0.249 nan 8.210 nan 0.000 0.408 86 T N 0.348 114.661 114.554 -0.401 0.000 2.701 86 T HA -0.105 4.245 4.350 0.000 0.000 0.263 86 T C 2.082 176.580 174.700 -0.336 0.000 1.040 86 T CA 1.016 62.923 62.100 -0.321 0.000 1.147 86 T CB -0.132 68.582 68.868 -0.257 0.000 0.865 86 T HN 0.157 nan 8.240 nan 0.000 0.426 87 R N 0.866 121.103 120.500 -0.438 0.000 2.081 87 R HA 0.046 4.386 4.340 0.000 0.000 0.235 87 R C 2.790 178.970 176.300 -0.201 0.000 1.131 87 R CA 1.450 57.327 56.100 -0.371 0.000 0.960 87 R CB -1.427 28.535 30.300 -0.565 0.000 0.856 87 R HN 0.509 nan 8.270 nan 0.000 0.436 88 G N 0.933 109.626 108.800 -0.179 0.000 2.418 88 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 88 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 88 G C 1.639 176.578 174.900 0.066 0.000 1.158 88 G CA 0.495 45.620 45.100 0.041 0.000 0.771 88 G HN 0.242 nan 8.290 nan 0.000 0.545 89 I N 0.339 120.839 120.570 -0.116 0.000 2.252 89 I HA -0.093 4.077 4.170 0.000 0.000 0.245 89 I C 2.732 178.830 176.117 -0.031 0.000 1.102 89 I CA 0.988 62.268 61.300 -0.032 0.000 1.385 89 I CB -0.191 37.732 38.000 -0.127 0.000 1.064 89 I HN 0.244 nan 8.210 nan 0.000 0.414 90 E N 0.977 121.128 120.200 -0.080 0.000 2.106 90 E HA -0.180 4.170 4.350 0.000 0.000 0.192 90 E C 2.345 178.925 176.600 -0.033 0.000 0.984 90 E CA 1.099 57.463 56.400 -0.061 0.000 0.806 90 E CB -0.135 29.511 29.700 -0.089 0.000 0.750 90 E HN 0.486 nan 8.360 nan 0.000 0.458 91 A N 1.320 124.124 122.820 -0.027 0.000 1.986 91 A HA -0.160 4.160 4.320 0.000 0.000 0.220 91 A C 2.344 179.935 177.584 0.010 0.000 1.171 91 A CA 1.721 53.755 52.037 -0.005 0.000 0.640 91 A CB -0.532 18.474 19.000 0.009 0.000 0.811 91 A HN 0.240 nan 8.150 nan 0.000 0.451 92 V N -4.122 115.805 119.914 0.022 0.000 3.444 92 V HA 0.556 4.676 4.120 0.000 0.000 0.308 92 V C 1.225 177.330 176.094 0.018 0.000 1.371 92 V CA 0.484 62.800 62.300 0.025 0.000 1.141 92 V CB -0.890 30.957 31.823 0.041 0.000 1.037 92 V HN 1.474 nan 8.190 nan 0.000 0.433 93 G N -0.078 108.727 108.800 0.008 0.000 2.179 93 G HA2 -0.164 3.796 3.960 0.000 0.000 0.257 93 G HA3 -0.164 3.796 3.960 0.000 0.000 0.257 93 G C 0.570 175.475 174.900 0.007 0.000 1.010 93 G CA 0.337 45.439 45.100 0.003 0.000 0.736 93 G HN 1.342 nan 8.290 nan 0.000 0.513 94 G N -1.034 107.774 108.800 0.013 0.000 2.557 94 G HA2 0.599 4.559 3.960 0.000 0.000 0.292 94 G HA3 0.599 4.559 3.960 0.000 0.000 0.292 94 G C -0.149 174.754 174.900 0.006 0.000 1.237 94 G CA 0.048 45.160 45.100 0.019 0.000 0.978 94 G HN 0.503 nan 8.290 nan 0.000 0.498 95 K N -1.076 119.331 120.400 0.012 0.000 2.435 95 K HA 0.596 4.916 4.320 0.000 0.000 0.251 95 K C -2.046 174.559 176.600 0.008 0.000 0.954 95 K CA -0.801 55.487 56.287 0.001 0.000 0.820 95 K CB 2.196 34.697 32.500 0.001 0.000 1.292 95 K HN 0.315 nan 8.250 nan 0.000 0.436 96 L N 1.736 122.957 121.223 -0.004 0.000 2.439 96 L HA 0.530 4.870 4.340 0.000 0.000 0.270 96 L C -1.465 175.398 176.870 -0.012 0.000 0.972 96 L CA 0.099 54.945 54.840 0.009 0.000 0.836 96 L CB 1.744 43.808 42.059 0.009 0.000 1.255 96 L HN 0.617 nan 8.230 nan 0.000 0.404 97 S N 3.772 119.458 115.700 -0.024 0.000 2.595 97 S HA 0.945 5.415 4.470 0.000 0.000 0.281 97 S C -1.671 172.835 174.600 -0.157 0.000 1.117 97 S CA -0.443 57.714 58.200 -0.071 0.000 0.873 97 S CB 1.858 65.022 63.200 -0.061 0.000 1.108 97 S HN 0.553 nan 8.310 nan 0.000 0.477 98 V N 2.750 122.530 119.914 -0.222 0.000 2.525 98 V HA 0.579 4.699 4.120 0.000 0.000 0.299 98 V C -0.555 175.367 176.094 -0.287 0.000 1.034 98 V CA -0.577 61.477 62.300 -0.411 0.000 0.863 98 V CB 1.629 33.129 31.823 -0.539 0.000 0.999 98 V HN 0.951 nan 8.190 nan 0.000 0.423 99 T N 3.156 117.532 114.554 -0.297 0.000 2.792 99 T HA 0.586 4.936 4.350 0.000 0.000 0.280 99 T C -0.216 174.369 174.700 -0.193 0.000 0.990 99 T CA -0.427 61.553 62.100 -0.201 0.000 0.960 99 T CB 1.583 70.358 68.868 -0.155 0.000 0.939 99 T HN 0.617 nan 8.240 nan 0.000 0.439 100 S N 1.984 117.588 115.700 -0.160 0.000 2.536 100 S HA 0.868 5.338 4.470 0.000 0.000 0.298 100 S C 0.178 174.711 174.600 -0.111 0.000 1.083 100 S CA -0.901 57.218 58.200 -0.135 0.000 0.995 100 S CB 1.815 64.917 63.200 -0.163 0.000 1.058 100 S HN 0.917 nan 8.310 nan 0.000 0.488 101 T N -0.959 113.556 114.554 -0.065 0.000 2.831 101 T HA 0.498 4.848 4.350 0.000 0.000 0.287 101 T C 0.621 175.281 174.700 -0.067 0.000 1.070 101 T CA -1.019 61.059 62.100 -0.037 0.000 1.010 101 T CB 1.108 70.005 68.868 0.048 0.000 1.264 101 T HN 0.406 nan 8.240 nan 0.000 0.532 102 R N 0.093 120.540 120.500 -0.088 0.000 2.241 102 R HA 0.010 4.350 4.340 0.000 0.000 0.224 102 R C 1.694 177.889 176.300 -0.175 0.000 1.101 102 R CA 1.332 57.314 56.100 -0.198 0.000 0.995 102 R CB -0.012 30.068 30.300 -0.366 0.000 0.870 102 R HN 0.705 nan 8.270 nan 0.000 0.463 103 E N -0.705 119.470 120.200 -0.043 0.000 2.332 103 E HA 0.084 4.434 4.350 0.000 0.000 0.202 103 E C 0.008 176.701 176.600 0.155 0.000 0.877 103 E CA 0.258 56.671 56.400 0.022 0.000 0.979 103 E CB 0.479 30.238 29.700 0.097 0.000 0.969 103 E HN 0.341 nan 8.360 nan 0.000 0.495 104 N N 0.098 118.871 118.700 0.121 0.000 2.469 104 N HA 0.515 5.255 4.740 0.000 0.000 0.286 104 N C -1.026 174.515 175.510 0.051 0.000 1.275 104 N CA -0.512 52.613 53.050 0.125 0.000 0.790 104 N CB 2.118 40.701 38.487 0.160 0.000 1.446 104 N HN -0.175 nan 8.380 nan 0.000 0.501 105 M N 1.151 120.759 119.600 0.012 0.000 2.393 105 M HA 0.616 5.096 4.480 0.000 0.000 0.299 105 M C -1.516 174.675 176.300 -0.182 0.000 1.103 105 M CA -0.668 54.587 55.300 -0.074 0.000 0.910 105 M CB 2.360 34.973 32.600 0.021 0.000 1.659 105 M HN 0.642 nan 8.290 nan 0.000 0.445 106 A N 2.775 125.387 122.820 -0.346 0.000 2.357 106 A HA 0.715 5.035 4.320 0.000 0.000 0.295 106 A C -1.959 175.361 177.584 -0.440 0.000 1.121 106 A CA -0.447 51.236 52.037 -0.590 0.000 0.742 106 A CB 0.645 19.026 19.000 -1.030 0.000 1.181 106 A HN 0.736 nan 8.150 nan 0.000 0.454 107 Y N 1.863 121.968 120.300 -0.326 0.000 2.367 107 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 107 Y C 1.129 176.929 175.900 -0.167 0.000 0.979 107 Y CA 0.139 58.138 58.100 -0.170 0.000 1.161 107 Y CB 1.715 40.124 38.460 -0.086 0.000 1.155 107 Y HN 0.687 nan 8.280 nan 0.000 0.503 108 T N 0.925 115.458 114.554 -0.034 0.000 2.863 108 T HA 0.810 5.160 4.350 0.000 0.000 0.285 108 T C -0.714 174.002 174.700 0.028 0.000 1.009 108 T CA -0.846 61.248 62.100 -0.010 0.000 0.989 108 T CB 1.206 70.052 68.868 -0.038 0.000 1.004 108 T HN 0.452 nan 8.240 nan 0.000 0.455 109 V N -0.344 119.598 119.914 0.046 0.000 2.823 109 V HA 0.875 4.995 4.120 0.000 0.000 0.312 109 V C -0.932 175.189 176.094 0.045 0.000 1.072 109 V CA -1.083 61.248 62.300 0.050 0.000 0.937 109 V CB 1.639 33.502 31.823 0.068 0.000 1.013 109 V HN 1.088 nan 8.190 nan 0.000 0.430 110 E N 1.969 122.192 120.200 0.039 0.000 2.314 110 E HA 0.834 5.184 4.350 0.000 0.000 0.272 110 E C -1.023 175.598 176.600 0.034 0.000 0.884 110 E CA -0.515 55.906 56.400 0.035 0.000 0.753 110 E CB 2.360 32.077 29.700 0.029 0.000 1.213 110 E HN 1.298 nan 8.360 nan 0.000 0.432 111 C N -0.660 118.659 119.300 0.032 0.000 3.167 111 C HA 0.426 4.886 4.460 0.000 0.000 0.348 111 C C -1.119 173.886 174.990 0.025 0.000 1.394 111 C CA -1.188 57.848 59.018 0.029 0.000 1.204 111 C CB -0.290 27.471 27.740 0.035 0.000 1.467 111 C HN 0.758 nan 8.230 nan 0.000 0.446 112 L N 2.152 123.388 121.223 0.023 0.000 2.452 112 L HA 0.356 4.696 4.340 0.000 0.000 0.267 112 L C 2.192 179.075 176.870 0.021 0.000 1.188 112 L CA -0.225 54.627 54.840 0.022 0.000 0.821 112 L CB 0.565 42.635 42.059 0.019 0.000 1.102 112 L HN 1.013 nan 8.230 nan 0.000 0.470 113 R N 0.020 120.533 120.500 0.022 0.000 2.200 113 R HA -0.146 4.194 4.340 0.000 0.000 0.234 113 R C 0.355 176.665 176.300 0.016 0.000 1.127 113 R CA 1.345 57.457 56.100 0.020 0.000 0.989 113 R CB -0.300 30.016 30.300 0.026 0.000 0.869 113 R HN 0.580 nan 8.270 nan 0.000 0.459 114 D N 0.984 121.393 120.400 0.016 0.000 2.363 114 D HA -0.046 4.594 4.640 0.000 0.000 0.220 114 D C 0.264 176.567 176.300 0.006 0.000 0.994 114 D CA 0.766 54.773 54.000 0.011 0.000 0.890 114 D CB 0.080 40.888 40.800 0.012 0.000 0.906 114 D HN 0.339 nan 8.370 nan 0.000 0.530 115 D N -0.382 120.023 120.400 0.008 0.000 2.440 115 D HA 0.045 4.685 4.640 0.000 0.000 0.216 115 D C 1.841 178.140 176.300 -0.001 0.000 1.150 115 D CA -0.007 53.996 54.000 0.004 0.000 0.832 115 D CB 1.081 41.891 40.800 0.016 0.000 0.992 115 D HN -0.001 nan 8.370 nan 0.000 0.502 116 V N 2.174 122.088 119.914 -0.001 0.000 2.568 116 V HA -0.240 3.880 4.120 0.000 0.000 0.253 116 V C 2.223 178.299 176.094 -0.029 0.000 1.072 116 V CA 1.984 64.281 62.300 -0.004 0.000 1.084 116 V CB -0.469 31.355 31.823 0.000 0.000 0.676 116 V HN 0.261 nan 8.190 nan 0.000 0.469 117 D N 0.274 120.648 120.400 -0.043 0.000 2.178 117 D HA -0.164 4.476 4.640 0.000 0.000 0.202 117 D C 1.936 178.155 176.300 -0.136 0.000 0.974 117 D CA 1.239 55.194 54.000 -0.076 0.000 0.841 117 D CB -0.353 40.408 40.800 -0.064 0.000 0.953 117 D HN 0.457 nan 8.370 nan 0.000 0.478 118 I N 0.170 120.664 120.570 -0.126 0.000 2.193 118 I HA -0.194 3.976 4.170 0.000 0.000 0.240 118 I C 2.467 178.454 176.117 -0.217 0.000 1.084 118 I CA 0.482 61.651 61.300 -0.218 0.000 1.365 118 I CB -0.113 37.831 38.000 -0.094 0.000 1.064 118 I HN -0.014 nan 8.210 nan 0.000 0.410 119 L N -0.292 120.916 121.223 -0.024 0.000 2.046 119 L HA -0.217 4.123 4.340 0.000 0.000 0.208 119 L C 2.553 179.436 176.870 0.022 0.000 1.077 119 L CA 1.851 56.739 54.840 0.080 0.000 0.747 119 L CB -1.009 41.098 42.059 0.079 0.000 0.896 119 L HN 0.350 nan 8.230 nan 0.000 0.432 120 M N 0.231 119.806 119.600 -0.042 0.000 2.108 120 M HA -0.233 4.247 4.480 0.000 0.000 0.261 120 M C 2.158 178.383 176.300 -0.125 0.000 1.066 120 M CA 1.723 56.988 55.300 -0.059 0.000 1.107 120 M CB -0.458 32.103 32.600 -0.064 0.000 1.356 120 M HN 0.252 nan 8.290 nan 0.000 0.406 121 E N -1.080 118.984 120.200 -0.227 0.000 2.072 121 E HA -0.192 4.158 4.350 0.000 0.000 0.191 121 E C 1.731 178.194 176.600 -0.228 0.000 0.985 121 E CA 1.409 57.613 56.400 -0.327 0.000 0.801 121 E CB -0.170 29.256 29.700 -0.457 0.000 0.750 121 E HN 0.515 nan 8.360 nan 0.000 0.452 122 F N 0.625 120.526 119.950 -0.083 0.000 2.146 122 F HA -0.113 4.414 4.527 0.000 0.000 0.298 122 F C 2.216 177.980 175.800 -0.060 0.000 1.096 122 F CA 0.696 58.658 58.000 -0.064 0.000 1.275 122 F CB -0.836 38.139 39.000 -0.041 0.000 1.008 122 F HN 0.153 nan 8.300 nan 0.000 0.480 123 L N -0.007 121.292 121.223 0.127 0.000 2.042 123 L HA -0.189 4.151 4.340 0.000 0.000 0.210 123 L C 2.029 178.889 176.870 -0.016 0.000 1.076 123 L CA 1.750 56.625 54.840 0.057 0.000 0.749 123 L CB -0.857 41.228 42.059 0.045 0.000 0.893 123 L HN 0.124 nan 8.230 nan 0.000 0.432 124 L N -0.716 120.477 121.223 -0.050 0.000 2.093 124 L HA -0.169 4.171 4.340 0.000 0.000 0.208 124 L C 2.416 179.245 176.870 -0.068 0.000 1.085 124 L CA 1.073 55.866 54.840 -0.078 0.000 0.755 124 L CB -0.725 41.236 42.059 -0.163 0.000 0.904 124 L HN 0.383 nan 8.230 nan 0.000 0.435 125 N N -0.159 118.508 118.700 -0.054 0.000 2.120 125 N HA -0.145 4.595 4.740 0.000 0.000 0.188 125 N C 1.860 177.339 175.510 -0.050 0.000 1.024 125 N CA 1.362 54.389 53.050 -0.037 0.000 0.852 125 N CB -0.058 38.440 38.487 0.020 0.000 1.003 125 N HN 0.110 nan 8.380 nan 0.000 0.424 126 V N 1.144 121.039 119.914 -0.031 0.000 2.343 126 V HA -0.184 3.936 4.120 0.000 0.000 0.247 126 V C 2.448 178.467 176.094 -0.124 0.000 1.051 126 V CA 2.203 64.468 62.300 -0.059 0.000 1.036 126 V CB -0.867 30.964 31.823 0.014 0.000 0.654 126 V HN 0.539 nan 8.190 nan 0.000 0.451 127 T N -2.994 111.472 114.554 -0.146 0.000 3.051 127 T HA -0.051 4.299 4.350 0.000 0.000 0.255 127 T C 1.530 176.260 174.700 0.049 0.000 1.085 127 T CA 1.196 63.244 62.100 -0.086 0.000 1.109 127 T CB -0.022 68.723 68.868 -0.205 0.000 0.921 127 T HN 0.591 nan 8.240 nan 0.000 0.488 128 T N -2.010 112.540 114.554 -0.006 0.000 2.975 128 T HA 0.620 4.970 4.350 0.000 0.000 0.257 128 T C 1.177 175.866 174.700 -0.018 0.000 1.003 128 T CA 0.181 62.292 62.100 0.018 0.000 0.932 128 T CB 0.205 69.096 68.868 0.039 0.000 1.087 128 T HN 0.402 nan 8.240 nan 0.000 0.512 129 A N 2.505 125.289 122.820 -0.060 0.000 2.674 129 A HA 0.548 4.868 4.320 0.000 0.000 0.286 129 A C -2.768 174.721 177.584 -0.158 0.000 0.980 129 A CA -1.158 50.834 52.037 -0.075 0.000 1.028 129 A CB 0.346 19.317 19.000 -0.050 0.000 1.199 129 A HN 0.397 nan 8.150 nan 0.000 0.499 130 P HA 0.149 nan 4.420 nan 0.000 0.271 130 P C -0.017 176.922 177.300 -0.602 0.000 1.216 130 P CA 0.315 63.062 63.100 -0.588 0.000 0.776 130 P CB 1.287 32.400 31.700 -0.979 0.000 0.881 131 E N 1.125 121.011 120.200 -0.522 0.000 2.364 131 E HA 0.064 4.414 4.350 0.000 0.000 0.196 131 E C -0.235 176.216 176.600 -0.248 0.000 0.990 131 E CA -0.054 56.199 56.400 -0.245 0.000 0.886 131 E CB -0.258 29.356 29.700 -0.143 0.000 0.866 131 E HN 0.317 nan 8.360 nan 0.000 0.493 132 F N 1.636 121.436 119.950 -0.250 0.000 2.866 132 F HA -0.251 4.276 4.527 0.000 0.000 0.254 132 F C 0.155 175.780 175.800 -0.293 0.000 1.009 132 F CA 0.373 58.177 58.000 -0.326 0.000 0.907 132 F CB -2.038 36.628 39.000 -0.557 0.000 0.859 132 F HN -0.066 nan 8.300 nan 0.000 0.842 133 R N 0.807 121.135 120.500 -0.286 0.000 2.522 133 R HA 0.107 4.447 4.340 0.000 0.000 0.284 133 R C 1.692 177.614 176.300 -0.630 0.000 1.032 133 R CA -0.112 55.596 56.100 -0.654 0.000 1.049 133 R CB 0.419 30.039 30.300 -1.133 0.000 0.956 133 R HN 0.468 nan 8.270 nan 0.000 0.422 134 R N 2.875 123.070 120.500 -0.509 0.000 2.133 134 R HA -0.242 4.098 4.340 0.000 0.000 0.245 134 R C 1.645 177.886 176.300 -0.097 0.000 1.137 134 R CA 2.741 58.727 56.100 -0.189 0.000 0.947 134 R CB -0.203 30.102 30.300 0.008 0.000 0.865 134 R HN 0.838 nan 8.270 nan 0.000 0.437 135 W N 0.002 121.319 121.300 0.029 0.000 2.402 135 W HA 0.037 4.697 4.660 0.000 0.000 0.286 135 W C 1.426 177.955 176.519 0.018 0.000 1.221 135 W CA 0.753 58.108 57.345 0.018 0.000 1.257 135 W CB -0.361 29.108 29.460 0.014 0.000 1.120 135 W HN 0.093 nan 8.180 nan 0.000 0.551 136 E N 0.914 120.949 120.200 -0.275 0.000 2.107 136 E HA -0.136 4.214 4.350 0.000 0.000 0.191 136 E C 2.252 178.813 176.600 -0.066 0.000 0.982 136 E CA 1.422 57.757 56.400 -0.108 0.000 0.809 136 E CB -0.183 29.399 29.700 -0.198 0.000 0.756 136 E HN 0.195 nan 8.360 nan 0.000 0.459 137 V N 1.267 121.119 119.914 -0.104 0.000 2.453 137 V HA -0.213 3.907 4.120 0.000 0.000 0.247 137 V C 2.283 178.351 176.094 -0.043 0.000 1.048 137 V CA 1.714 63.974 62.300 -0.067 0.000 1.049 137 V CB -0.498 31.274 31.823 -0.086 0.000 0.672 137 V HN 0.281 nan 8.190 nan 0.000 0.457 138 A N 0.131 122.944 122.820 -0.012 0.000 1.902 138 A HA -0.088 4.232 4.320 0.000 0.000 0.217 138 A C 2.398 179.993 177.584 0.017 0.000 1.181 138 A CA 1.914 53.958 52.037 0.012 0.000 0.623 138 A CB -0.729 18.303 19.000 0.054 0.000 0.818 138 A HN 0.556 nan 8.150 nan 0.000 0.443 139 A N -0.926 121.918 122.820 0.039 0.000 2.019 139 A HA 0.021 4.341 4.320 0.000 0.000 0.219 139 A C 2.044 179.633 177.584 0.008 0.000 1.164 139 A CA 1.609 53.669 52.037 0.038 0.000 0.644 139 A CB -0.425 18.616 19.000 0.069 0.000 0.805 139 A HN 0.592 nan 8.150 nan 0.000 0.449 140 L N -0.676 120.541 121.223 -0.010 0.000 2.270 140 L HA -0.062 4.278 4.340 0.000 0.000 0.210 140 L C 2.286 179.121 176.870 -0.058 0.000 1.104 140 L CA 1.286 56.107 54.840 -0.032 0.000 0.804 140 L CB -0.456 41.580 42.059 -0.038 0.000 0.937 140 L HN 0.340 nan 8.230 nan 0.000 0.450 141 Q N 0.289 120.052 119.800 -0.061 0.000 2.156 141 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 141 Q C -0.171 175.784 176.000 -0.076 0.000 0.995 141 Q CA 2.400 58.154 55.803 -0.081 0.000 0.877 141 Q CB -2.000 26.699 28.738 -0.064 0.000 0.920 141 Q HN 0.449 nan 8.270 nan 0.000 0.416 142 P HA -0.147 nan 4.420 nan 0.000 0.219 142 P C 1.309 178.583 177.300 -0.044 0.000 1.146 142 P CA 1.260 64.338 63.100 -0.038 0.000 0.808 142 P CB -0.057 31.630 31.700 -0.021 0.000 0.779 143 Q N -0.362 119.406 119.800 -0.052 0.000 2.226 143 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 143 Q C 1.887 177.844 176.000 -0.073 0.000 0.975 143 Q CA 1.302 57.075 55.803 -0.050 0.000 0.866 143 Q CB -1.221 27.488 28.738 -0.048 0.000 0.915 143 Q HN 0.211 nan 8.270 nan 0.000 0.440 144 L N -0.571 120.572 121.223 -0.134 0.000 2.083 144 L HA -0.184 4.156 4.340 0.000 0.000 0.209 144 L C 2.598 179.435 176.870 -0.054 0.000 1.083 144 L CA 1.545 56.261 54.840 -0.206 0.000 0.752 144 L CB -0.344 41.557 42.059 -0.264 0.000 0.899 144 L HN 0.199 nan 8.230 nan 0.000 0.433 145 R N 0.332 120.806 120.500 -0.043 0.000 2.075 145 R HA -0.113 4.227 4.340 0.000 0.000 0.232 145 R C 2.320 178.613 176.300 -0.012 0.000 1.126 145 R CA 1.286 57.374 56.100 -0.019 0.000 0.963 145 R CB -0.131 30.155 30.300 -0.023 0.000 0.858 145 R HN 0.276 nan 8.270 nan 0.000 0.435 146 I N 0.411 120.974 120.570 -0.012 0.000 2.142 146 I HA -0.271 3.899 4.170 0.000 0.000 0.240 146 I C 2.021 178.140 176.117 0.002 0.000 1.078 146 I CA 1.607 62.902 61.300 -0.008 0.000 1.343 146 I CB -0.408 37.588 38.000 -0.007 0.000 1.046 146 I HN 0.233 nan 8.210 nan 0.000 0.405 147 D N 1.009 121.430 120.400 0.036 0.000 2.104 147 D HA -0.254 4.386 4.640 0.000 0.000 0.194 147 D C 2.195 178.526 176.300 0.051 0.000 0.994 147 D CA 1.513 55.568 54.000 0.092 0.000 0.830 147 D CB 0.010 40.937 40.800 0.211 0.000 0.959 147 D HN 0.101 nan 8.370 nan 0.000 0.452 148 K N -0.395 120.040 120.400 0.058 0.000 2.057 148 K HA -0.078 4.242 4.320 0.000 0.000 0.206 148 K C 2.041 178.503 176.600 -0.230 0.000 1.050 148 K CA 1.130 57.334 56.287 -0.139 0.000 0.935 148 K CB -0.185 32.315 32.500 0.001 0.000 0.715 148 K HN 0.135 nan 8.250 nan 0.000 0.439 149 A N 0.638 123.391 122.820 -0.112 0.000 1.933 149 A HA -0.109 4.211 4.320 0.000 0.000 0.218 149 A C 2.213 179.735 177.584 -0.103 0.000 1.175 149 A CA 1.557 53.536 52.037 -0.097 0.000 0.628 149 A CB -0.597 18.375 19.000 -0.047 0.000 0.814 149 A HN 0.177 nan 8.150 nan 0.000 0.444 150 V N -0.218 119.643 119.914 -0.087 0.000 2.295 150 V HA -0.245 3.875 4.120 0.000 0.000 0.246 150 V C 3.065 179.091 176.094 -0.112 0.000 1.049 150 V CA 1.970 64.228 62.300 -0.070 0.000 1.024 150 V CB -1.193 30.608 31.823 -0.035 0.000 0.648 150 V HN 0.617 nan 8.190 nan 0.000 0.447 151 A N -0.351 122.347 122.820 -0.204 0.000 1.902 151 A HA -0.107 4.213 4.320 0.000 0.000 0.217 151 A C 2.051 179.457 177.584 -0.296 0.000 1.181 151 A CA 1.444 53.308 52.037 -0.287 0.000 0.623 151 A CB -0.513 18.102 19.000 -0.642 0.000 0.818 151 A HN 0.496 nan 8.150 nan 0.000 0.443 152 L N -0.192 120.820 121.223 -0.351 0.000 2.622 152 L HA -0.099 4.241 4.340 0.000 0.000 0.233 152 L C 2.087 178.936 176.870 -0.036 0.000 1.156 152 L CA 0.467 55.117 54.840 -0.316 0.000 0.866 152 L CB -0.606 41.195 42.059 -0.430 0.000 0.980 152 L HN 0.579 nan 8.230 nan 0.000 0.448 153 Q N -0.125 119.653 119.800 -0.038 0.000 2.378 153 Q HA 0.006 4.346 4.340 0.000 0.000 0.205 153 Q C 0.165 176.176 176.000 0.018 0.000 0.954 153 Q CA 0.370 56.178 55.803 0.008 0.000 0.901 153 Q CB 0.165 28.897 28.738 -0.011 0.000 0.981 153 Q HN 0.531 nan 8.270 nan 0.000 0.483 154 N N 1.734 120.440 118.700 0.010 0.000 2.420 154 N HA 0.090 4.830 4.740 0.000 0.000 0.249 154 N C -2.182 173.355 175.510 0.046 0.000 1.033 154 N CA -1.190 51.868 53.050 0.014 0.000 0.944 154 N CB 1.351 39.843 38.487 0.008 0.000 1.113 154 N HN -0.060 nan 8.380 nan 0.000 0.502 155 P HA -0.130 nan 4.420 nan 0.000 0.219 155 P C 1.028 178.316 177.300 -0.021 0.000 1.146 155 P CA 1.260 64.254 63.100 -0.178 0.000 0.808 155 P CB 0.470 31.702 31.700 -0.780 0.000 0.779 156 Q N -0.334 119.497 119.800 0.052 0.000 2.135 156 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 156 Q C 2.277 178.382 176.000 0.176 0.000 0.981 156 Q CA 2.048 57.977 55.803 0.210 0.000 0.856 156 Q CB -1.440 27.354 28.738 0.093 0.000 0.902 156 Q HN 0.202 nan 8.270 nan 0.000 0.425 157 A N 0.401 123.280 122.820 0.098 0.000 1.902 157 A HA -0.250 4.070 4.320 0.000 0.000 0.217 157 A C 1.837 179.447 177.584 0.043 0.000 1.181 157 A CA 1.577 53.645 52.037 0.053 0.000 0.623 157 A CB -0.777 18.184 19.000 -0.066 0.000 0.818 157 A HN 0.434 nan 8.150 nan 0.000 0.443 158 H N -0.600 118.470 119.070 -0.000 0.000 2.267 158 H HA -0.133 4.423 4.556 0.000 0.000 0.297 158 H C 2.359 177.707 175.328 0.033 0.000 1.080 158 H CA 2.041 58.086 56.048 -0.005 0.000 1.278 158 H CB -0.502 29.233 29.762 -0.044 0.000 1.365 158 H HN 0.295 nan 8.280 nan 0.000 0.489 159 V N 1.543 121.579 119.914 0.202 0.000 2.287 159 V HA -0.240 3.880 4.120 0.000 0.000 0.248 159 V C 2.714 178.888 176.094 0.133 0.000 1.053 159 V CA 1.395 63.773 62.300 0.130 0.000 1.027 159 V CB -0.456 31.446 31.823 0.132 0.000 0.646 159 V HN 0.295 nan 8.190 nan 0.000 0.447 160 I N -0.148 120.545 120.570 0.205 0.000 2.286 160 I HA -0.146 4.024 4.170 0.000 0.000 0.248 160 I C 2.589 178.878 176.117 0.285 0.000 1.115 160 I CA 1.383 62.828 61.300 0.241 0.000 1.392 160 I CB -1.350 36.825 38.000 0.291 0.000 1.065 160 I HN 0.365 nan 8.210 nan 0.000 0.418 161 E N 0.806 121.115 120.200 0.181 0.000 2.072 161 E HA -0.163 4.187 4.350 0.000 0.000 0.191 161 E C 1.924 178.614 176.600 0.150 0.000 0.985 161 E CA 0.845 57.331 56.400 0.142 0.000 0.801 161 E CB -0.380 29.375 29.700 0.091 0.000 0.750 161 E HN 0.476 nan 8.360 nan 0.000 0.452 162 N N 0.762 119.531 118.700 0.116 0.000 2.216 162 N HA -0.110 4.630 4.740 0.000 0.000 0.183 162 N C 1.913 177.460 175.510 0.061 0.000 1.017 162 N CA 0.341 53.438 53.050 0.079 0.000 0.861 162 N CB -0.299 38.219 38.487 0.051 0.000 0.986 162 N HN 0.096 nan 8.380 nan 0.000 0.428 163 L N 0.692 121.949 121.223 0.056 0.000 2.046 163 L HA -0.151 4.189 4.340 0.000 0.000 0.208 163 L C 1.773 178.637 176.870 -0.010 0.000 1.077 163 L CA 1.857 56.678 54.840 -0.032 0.000 0.747 163 L CB -0.525 41.466 42.059 -0.113 0.000 0.896 163 L HN 0.176 nan 8.230 nan 0.000 0.432 164 H N -0.954 118.170 119.070 0.090 0.000 2.389 164 H HA 0.057 4.613 4.556 0.000 0.000 0.299 164 H C 2.172 177.584 175.328 0.140 0.000 1.081 164 H CA 1.284 57.440 56.048 0.179 0.000 1.345 164 H CB -0.319 29.547 29.762 0.175 0.000 1.393 164 H HN 0.483 nan 8.280 nan 0.000 0.520 165 A N 0.543 123.477 122.820 0.190 0.000 1.969 165 A HA -0.048 4.272 4.320 0.000 0.000 0.218 165 A C 2.424 180.044 177.584 0.060 0.000 1.169 165 A CA 1.469 53.577 52.037 0.118 0.000 0.635 165 A CB -0.779 18.274 19.000 0.088 0.000 0.810 165 A HN 0.462 nan 8.150 nan 0.000 0.445 166 A N -0.552 122.271 122.820 0.004 0.000 1.975 166 A HA 0.381 4.701 4.320 0.000 0.000 0.215 166 A C 2.391 179.856 177.584 -0.200 0.000 1.170 166 A CA 1.470 53.465 52.037 -0.070 0.000 0.656 166 A CB -0.686 18.259 19.000 -0.092 0.000 0.821 166 A HN 0.855 nan 8.150 nan 0.000 0.449 167 A N -1.202 121.454 122.820 -0.273 0.000 1.872 167 A HA 0.250 4.570 4.320 0.000 0.000 0.214 167 A C 0.775 177.855 177.584 -0.839 0.000 1.187 167 A CA 0.636 52.276 52.037 -0.663 0.000 0.614 167 A CB -0.390 18.233 19.000 -0.628 0.000 0.826 167 A HN 0.454 nan 8.150 nan 0.000 0.442 168 Y N -1.472 118.744 120.300 -0.140 0.000 2.419 168 Y HA 0.518 5.068 4.550 0.000 0.000 0.328 168 Y C 1.382 177.274 175.900 -0.013 0.000 1.162 168 Y CA -0.757 57.306 58.100 -0.061 0.000 1.174 168 Y CB 1.216 39.672 38.460 -0.007 0.000 1.228 168 Y HN 0.036 nan 8.280 nan 0.000 0.473 169 R N 0.880 121.474 120.500 0.156 0.000 2.210 169 R HA 0.053 4.393 4.340 0.000 0.000 0.203 169 R C -0.041 176.291 176.300 0.054 0.000 1.010 169 R CA 0.759 56.885 56.100 0.044 0.000 1.008 169 R CB 0.002 30.293 30.300 -0.015 0.000 0.923 169 R HN 0.777 nan 8.270 nan 0.000 0.469 170 N N -1.947 116.806 118.700 0.088 0.000 3.449 170 N HA 0.216 4.956 4.740 0.000 0.000 0.312 170 N C 0.281 175.779 175.510 -0.020 0.000 1.582 170 N CA 0.047 53.117 53.050 0.034 0.000 0.850 170 N CB 0.340 38.840 38.487 0.021 0.000 1.822 170 N HN -0.101 nan 8.380 nan 0.000 0.577 171 A N 0.419 123.196 122.820 -0.072 0.000 4.404 171 A HA -0.337 3.983 4.320 0.000 0.000 0.367 171 A C 1.671 179.097 177.584 -0.262 0.000 1.591 171 A CA 2.909 54.839 52.037 -0.178 0.000 0.807 171 A CB -2.173 16.698 19.000 -0.214 0.000 1.524 171 A HN 0.705 nan 8.150 nan 0.000 0.540 172 L N -0.156 120.814 121.223 -0.421 0.000 2.549 172 L HA 0.006 4.346 4.340 0.000 0.000 0.229 172 L C 2.851 179.601 176.870 -0.200 0.000 1.158 172 L CA 0.928 55.439 54.840 -0.548 0.000 0.842 172 L CB -0.518 40.859 42.059 -1.136 0.000 0.952 172 L HN 0.745 nan 8.230 nan 0.000 0.452 173 A N -0.605 122.190 122.820 -0.043 0.000 2.014 173 A HA -0.059 4.261 4.320 0.000 0.000 0.218 173 A C 0.984 178.597 177.584 0.047 0.000 1.163 173 A CA 0.431 52.540 52.037 0.120 0.000 0.652 173 A CB -0.358 18.720 19.000 0.129 0.000 0.808 173 A HN 0.367 nan 8.150 nan 0.000 0.449 174 N N 1.016 119.697 118.700 -0.032 0.000 2.407 174 N HA 0.106 4.846 4.740 0.000 0.000 0.250 174 N C 0.049 175.516 175.510 -0.071 0.000 1.236 174 N CA 0.335 53.358 53.050 -0.044 0.000 0.879 174 N CB 0.545 38.989 38.487 -0.072 0.000 1.088 174 N HN 0.261 nan 8.380 nan 0.000 0.450 175 S N 1.057 116.728 115.700 -0.048 0.000 2.601 175 S HA 0.251 4.721 4.470 0.000 0.000 0.271 175 S C 1.526 176.027 174.600 -0.167 0.000 1.305 175 S CA -0.663 57.496 58.200 -0.067 0.000 1.022 175 S CB 0.422 63.626 63.200 0.007 0.000 0.940 175 S HN 0.469 nan 8.310 nan 0.000 0.525 176 L N 2.238 123.294 121.223 -0.278 0.000 2.478 176 L HA 0.139 4.479 4.340 0.000 0.000 0.223 176 L C -0.476 175.884 176.870 -0.849 0.000 1.140 176 L CA 0.469 54.982 54.840 -0.546 0.000 0.842 176 L CB -0.123 41.523 42.059 -0.687 0.000 0.953 176 L HN 0.623 nan 8.230 nan 0.000 0.452 177 Y N -1.811 118.329 120.300 -0.267 0.000 2.409 177 Y HA 0.226 4.776 4.550 0.000 0.000 0.339 177 Y C 0.372 176.250 175.900 -0.036 0.000 1.033 177 Y CA -1.325 56.590 58.100 -0.307 0.000 1.094 177 Y CB 1.119 39.435 38.460 -0.240 0.000 1.210 177 Y HN -0.196 nan 8.280 nan 0.000 0.456 178 C N 5.795 125.335 119.300 0.400 0.000 2.634 178 C HA 0.229 4.689 4.460 0.000 0.000 0.418 178 C C -2.154 172.863 174.990 0.044 0.000 1.373 178 C CA -1.412 57.698 59.018 0.153 0.000 1.756 178 C CB -0.605 27.182 27.740 0.078 0.000 2.589 178 C HN 0.536 nan 8.230 nan 0.000 0.602 179 P HA 0.125 nan 4.420 nan 0.000 0.268 179 P C 0.343 177.579 177.300 -0.106 0.000 1.204 179 P CA 0.300 63.365 63.100 -0.058 0.000 0.768 179 P CB 0.547 32.186 31.700 -0.102 0.000 0.842 180 D N 1.545 121.949 120.400 0.007 0.000 2.133 180 D HA -0.233 4.407 4.640 0.000 0.000 0.192 180 D C 1.626 177.929 176.300 0.006 0.000 1.001 180 D CA 1.813 55.821 54.000 0.014 0.000 0.844 180 D CB -0.892 39.942 40.800 0.056 0.000 0.944 180 D HN 0.608 nan 8.370 nan 0.000 0.447 181 Y N -0.070 120.234 120.300 0.006 0.000 2.403 181 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 181 Y C 1.681 177.579 175.900 -0.003 0.000 1.143 181 Y CA 0.913 59.014 58.100 0.002 0.000 1.257 181 Y CB -0.119 38.343 38.460 0.003 0.000 0.984 181 Y HN -0.188 nan 8.280 nan 0.000 0.550 182 R N 0.985 121.094 120.500 -0.652 0.000 2.280 182 R HA 0.260 4.600 4.340 0.000 0.000 0.195 182 R C 0.156 176.312 176.300 -0.241 0.000 0.935 182 R CA -0.031 55.754 56.100 -0.525 0.000 1.033 182 R CB -0.106 29.796 30.300 -0.663 0.000 0.964 182 R HN 0.386 nan 8.270 nan 0.000 0.489 183 I N 1.113 121.581 120.570 -0.169 0.000 2.587 183 I HA -0.053 4.117 4.170 0.000 0.000 0.284 183 I C 1.230 177.298 176.117 -0.081 0.000 1.134 183 I CA 0.992 62.224 61.300 -0.115 0.000 1.410 183 I CB 0.518 38.471 38.000 -0.079 0.000 1.392 183 I HN 0.413 nan 8.210 nan 0.000 0.545 184 G N 5.299 114.049 108.800 -0.084 0.000 2.194 184 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 184 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 184 G C 0.927 175.796 174.900 -0.051 0.000 0.987 184 G CA -0.286 44.780 45.100 -0.056 0.000 0.635 184 G HN 0.546 nan 8.290 nan 0.000 0.520 185 K N 0.134 120.492 120.400 -0.070 0.000 2.360 185 K HA 0.370 4.690 4.320 0.000 0.000 0.196 185 K C 0.986 177.540 176.600 -0.076 0.000 1.049 185 K CA 0.202 56.456 56.287 -0.056 0.000 1.049 185 K CB 0.963 33.438 32.500 -0.043 0.000 0.881 185 K HN 0.359 nan 8.250 nan 0.000 0.542 186 V N 4.079 123.926 119.914 -0.112 0.000 2.485 186 V HA -0.001 4.119 4.120 0.000 0.000 0.287 186 V C 0.873 176.895 176.094 -0.121 0.000 1.022 186 V CA 0.003 62.224 62.300 -0.132 0.000 1.067 186 V CB 0.173 31.891 31.823 -0.176 0.000 0.967 186 V HN 0.336 nan 8.190 nan 0.000 0.479 187 T N 3.440 117.932 114.554 -0.104 0.000 2.918 187 T HA 0.385 4.735 4.350 0.000 0.000 0.283 187 T C -1.757 172.863 174.700 -0.133 0.000 1.001 187 T CA -2.015 60.032 62.100 -0.088 0.000 1.041 187 T CB 1.810 70.652 68.868 -0.043 0.000 1.028 187 T HN 0.362 nan 8.240 nan 0.000 0.511 188 P HA -0.060 nan 4.420 nan 0.000 0.216 188 P C 1.732 179.002 177.300 -0.049 0.000 1.150 188 P CA 0.488 63.525 63.100 -0.105 0.000 0.837 188 P CB -0.118 31.586 31.700 0.007 0.000 0.786 189 V N 0.136 120.065 119.914 0.025 0.000 2.343 189 V HA -0.245 3.875 4.120 0.000 0.000 0.247 189 V C 2.190 178.293 176.094 0.015 0.000 1.051 189 V CA 1.848 64.189 62.300 0.069 0.000 1.036 189 V CB -1.180 30.670 31.823 0.044 0.000 0.654 189 V HN 0.205 nan 8.190 nan 0.000 0.451 190 E N -0.032 120.139 120.200 -0.049 0.000 2.150 190 E HA -0.168 4.182 4.350 0.000 0.000 0.193 190 E C 2.203 178.737 176.600 -0.110 0.000 0.985 190 E CA 1.083 57.455 56.400 -0.047 0.000 0.814 190 E CB -0.168 29.495 29.700 -0.062 0.000 0.752 190 E HN 0.515 nan 8.360 nan 0.000 0.466 191 L N 0.358 121.383 121.223 -0.330 0.000 2.072 191 L HA -0.159 4.181 4.340 0.000 0.000 0.205 191 L C 2.543 179.117 176.870 -0.494 0.000 1.079 191 L CA 0.926 55.361 54.840 -0.674 0.000 0.752 191 L CB -0.483 40.697 42.059 -1.465 0.000 0.906 191 L HN 0.221 nan 8.230 nan 0.000 0.436 192 H N 0.139 119.081 119.070 -0.214 0.000 2.352 192 H HA -0.165 4.391 4.556 0.000 0.000 0.299 192 H C 1.872 177.213 175.328 0.022 0.000 1.097 192 H CA 1.730 57.830 56.048 0.087 0.000 1.311 192 H CB -0.073 29.755 29.762 0.110 0.000 1.377 192 H HN 0.339 nan 8.280 nan 0.000 0.504 193 D N -0.101 120.375 120.400 0.128 0.000 2.097 193 D HA -0.158 4.482 4.640 0.000 0.000 0.195 193 D C 2.115 178.451 176.300 0.061 0.000 0.989 193 D CA 0.780 54.822 54.000 0.070 0.000 0.827 193 D CB -0.706 40.130 40.800 0.061 0.000 0.966 193 D HN 0.344 nan 8.370 nan 0.000 0.456 194 Y N 1.023 121.319 120.300 -0.007 0.000 2.224 194 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 194 Y C 2.245 178.197 175.900 0.087 0.000 1.146 194 Y CA 1.087 59.254 58.100 0.111 0.000 1.182 194 Y CB -0.059 38.425 38.460 0.040 0.000 0.983 194 Y HN -0.191 nan 8.280 nan 0.000 0.524 195 V N -0.002 119.910 119.914 -0.003 0.000 2.379 195 V HA -0.309 3.811 4.120 0.000 0.000 0.245 195 V C 2.057 178.075 176.094 -0.127 0.000 1.044 195 V CA 2.185 64.281 62.300 -0.339 0.000 1.036 195 V CB -0.570 31.042 31.823 -0.352 0.000 0.664 195 V HN 0.419 nan 8.190 nan 0.000 0.453 196 Q N -0.182 119.589 119.800 -0.048 0.000 2.167 196 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 196 Q C 2.050 177.979 176.000 -0.118 0.000 0.970 196 Q CA 1.330 57.108 55.803 -0.042 0.000 0.855 196 Q CB -0.172 28.555 28.738 -0.020 0.000 0.911 196 Q HN 0.600 nan 8.270 nan 0.000 0.438 197 N N -0.432 118.116 118.700 -0.253 0.000 2.300 197 N HA -0.076 4.664 4.740 0.000 0.000 0.179 197 N C 0.814 175.901 175.510 -0.704 0.000 1.016 197 N CA 1.176 53.896 53.050 -0.550 0.000 0.876 197 N CB 0.154 38.107 38.487 -0.889 0.000 0.979 197 N HN 0.454 nan 8.380 nan 0.000 0.432 198 H N -2.348 116.662 119.070 -0.100 0.000 3.205 198 H HA 0.279 4.835 4.556 0.000 0.000 0.252 198 H C -0.227 175.204 175.328 0.171 0.000 1.015 198 H CA -0.270 55.744 56.048 -0.057 0.000 1.192 198 H CB 0.094 29.729 29.762 -0.211 0.000 1.474 198 H HN -0.036 nan 8.280 nan 0.000 0.484 199 F N 3.506 123.468 119.950 0.020 0.000 2.705 199 F HA 0.195 4.722 4.527 0.000 0.000 0.355 199 F C 0.643 176.436 175.800 -0.011 0.000 1.172 199 F CA -0.597 57.415 58.000 0.020 0.000 1.332 199 F CB -1.020 37.998 39.000 0.030 0.000 1.621 199 F HN -0.005 nan 8.300 nan 0.000 0.605 200 T N -3.955 110.664 114.554 0.108 0.000 2.918 200 T HA 0.300 4.650 4.350 0.000 0.000 0.286 200 T C 1.306 176.017 174.700 0.017 0.000 1.026 200 T CA -0.168 61.959 62.100 0.046 0.000 1.031 200 T CB 1.780 70.652 68.868 0.007 0.000 1.046 200 T HN 0.213 nan 8.240 nan 0.000 0.479 201 S N 1.900 117.607 115.700 0.011 0.000 2.389 201 S HA -0.249 4.221 4.470 0.000 0.000 0.231 201 S C 2.250 176.847 174.600 -0.006 0.000 1.052 201 S CA 1.268 59.467 58.200 -0.001 0.000 1.053 201 S CB -1.262 61.935 63.200 -0.005 0.000 0.886 201 S HN 1.180 nan 8.310 nan 0.000 0.456 202 A N 1.230 124.047 122.820 -0.005 0.000 2.209 202 A HA 0.182 4.502 4.320 0.000 0.000 0.212 202 A C 2.106 179.689 177.584 -0.002 0.000 1.158 202 A CA 0.665 52.701 52.037 -0.003 0.000 0.742 202 A CB -0.321 18.676 19.000 -0.004 0.000 0.790 202 A HN 0.674 nan 8.150 nan 0.000 0.472 203 R N -1.320 119.174 120.500 -0.009 0.000 2.509 203 R HA 0.408 4.748 4.340 0.000 0.000 0.300 203 R C -0.406 175.888 176.300 -0.009 0.000 0.985 203 R CA -0.021 56.071 56.100 -0.014 0.000 1.092 203 R CB 0.337 30.613 30.300 -0.040 0.000 1.237 203 R HN 0.441 nan 8.270 nan 0.000 0.546 204 M N -0.128 119.469 119.600 -0.005 0.000 2.690 204 M HA 0.656 5.136 4.480 0.000 0.000 0.302 204 M C -1.075 175.232 176.300 0.011 0.000 1.234 204 M CA -1.077 54.224 55.300 0.001 0.000 0.853 204 M CB 2.508 35.095 32.600 -0.022 0.000 1.748 204 M HN -0.080 nan 8.290 nan 0.000 0.469 205 A N 2.120 124.967 122.820 0.044 0.000 2.429 205 A HA 0.700 5.020 4.320 0.000 0.000 0.289 205 A C -1.844 175.779 177.584 0.065 0.000 1.043 205 A CA -0.563 51.480 52.037 0.010 0.000 0.722 205 A CB 1.294 20.283 19.000 -0.019 0.000 1.243 205 A HN 0.729 nan 8.150 nan 0.000 0.415 206 L N 4.745 125.970 121.223 0.003 0.000 2.257 206 L HA 0.630 4.970 4.340 0.000 0.000 0.290 206 L C -0.943 175.930 176.870 0.005 0.000 1.044 206 L CA -0.306 54.553 54.840 0.032 0.000 0.810 206 L CB 0.491 42.544 42.059 -0.011 0.000 1.193 206 L HN 0.538 nan 8.230 nan 0.000 0.425 207 I N 4.467 125.079 120.570 0.070 0.000 2.493 207 I HA 0.725 4.895 4.170 0.000 0.000 0.298 207 I C 0.541 176.694 176.117 0.059 0.000 0.998 207 I CA -0.558 60.755 61.300 0.021 0.000 1.137 207 I CB 1.231 39.213 38.000 -0.031 0.000 1.310 207 I HN 0.691 nan 8.210 nan 0.000 0.445 208 G N 5.905 114.729 108.800 0.040 0.000 2.682 208 G HA2 0.708 4.668 3.960 0.000 0.000 0.300 208 G HA3 0.708 4.668 3.960 0.000 0.000 0.300 208 G C -1.485 173.455 174.900 0.067 0.000 1.391 208 G CA -0.496 44.636 45.100 0.053 0.000 0.990 208 G HN 0.406 nan 8.290 nan 0.000 0.501 209 L N 1.182 122.447 121.223 0.071 0.000 2.365 209 L HA 0.611 4.951 4.340 0.000 0.000 0.273 209 L C 1.118 177.999 176.870 0.019 0.000 1.000 209 L CA -0.346 54.535 54.840 0.068 0.000 0.819 209 L CB 2.072 44.197 42.059 0.108 0.000 1.284 209 L HN 1.078 nan 8.230 nan 0.000 0.418 210 G N 2.255 111.039 108.800 -0.027 0.000 2.221 210 G HA2 -0.192 3.768 3.960 0.000 0.000 0.265 210 G HA3 -0.192 3.768 3.960 0.000 0.000 0.265 210 G C -0.537 174.337 174.900 -0.043 0.000 1.041 210 G CA 0.500 45.568 45.100 -0.053 0.000 0.807 210 G HN 0.524 nan 8.290 nan 0.000 0.502 211 V N -0.619 119.269 119.914 -0.044 0.000 3.049 211 V HA 0.874 4.994 4.120 0.000 0.000 0.309 211 V C 0.414 176.491 176.094 -0.029 0.000 1.148 211 V CA 0.183 62.467 62.300 -0.026 0.000 0.990 211 V CB 2.176 33.996 31.823 -0.005 0.000 1.039 211 V HN 1.491 nan 8.190 nan 0.000 0.430 212 S N 3.030 118.720 115.700 -0.016 0.000 2.545 212 S HA 0.263 4.733 4.470 0.000 0.000 0.275 212 S C 0.835 175.455 174.600 0.034 0.000 1.299 212 S CA 0.636 58.839 58.200 0.005 0.000 1.048 212 S CB 0.896 64.100 63.200 0.008 0.000 0.938 212 S HN 1.027 nan 8.310 nan 0.000 0.496 213 H N 3.963 123.013 119.070 -0.033 0.000 2.353 213 H HA 0.106 4.662 4.556 0.000 0.000 0.300 213 H C -1.288 174.027 175.328 -0.021 0.000 1.090 213 H CA 2.110 58.142 56.048 -0.027 0.000 1.327 213 H CB -1.012 28.736 29.762 -0.023 0.000 1.383 213 H HN 0.547 nan 8.280 nan 0.000 0.508 214 P HA -0.163 nan 4.420 nan 0.000 0.215 214 P C 1.684 178.947 177.300 -0.061 0.000 1.157 214 P CA 1.397 64.487 63.100 -0.017 0.000 0.868 214 P CB 0.080 31.793 31.700 0.022 0.000 0.788 215 V N -0.561 119.329 119.914 -0.040 0.000 2.261 215 V HA -0.227 3.893 4.120 0.000 0.000 0.246 215 V C 2.404 178.463 176.094 -0.058 0.000 1.047 215 V CA 1.617 63.897 62.300 -0.034 0.000 1.015 215 V CB -1.287 30.527 31.823 -0.015 0.000 0.642 215 V HN 0.042 nan 8.190 nan 0.000 0.446 216 L N 0.404 121.571 121.223 -0.093 0.000 2.012 216 L HA -0.211 4.129 4.340 0.000 0.000 0.210 216 L C 2.512 179.284 176.870 -0.164 0.000 1.073 216 L CA 2.424 57.194 54.840 -0.117 0.000 0.748 216 L CB -0.781 41.191 42.059 -0.146 0.000 0.891 216 L HN 0.359 nan 8.230 nan 0.000 0.431 217 K N -0.887 119.351 120.400 -0.270 0.000 2.032 217 K HA -0.293 4.027 4.320 0.000 0.000 0.209 217 K C 2.219 178.741 176.600 -0.130 0.000 1.048 217 K CA 2.019 58.157 56.287 -0.249 0.000 0.927 217 K CB -0.334 31.992 32.500 -0.289 0.000 0.712 217 K HN 0.538 nan 8.250 nan 0.000 0.441 218 Q N 0.383 120.125 119.800 -0.096 0.000 2.135 218 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 218 Q C 1.877 177.844 176.000 -0.055 0.000 0.981 218 Q CA 1.651 57.412 55.803 -0.070 0.000 0.856 218 Q CB 0.032 28.741 28.738 -0.048 0.000 0.902 218 Q HN 0.246 nan 8.270 nan 0.000 0.425 219 V N 1.019 120.930 119.914 -0.004 0.000 2.295 219 V HA -0.289 3.831 4.120 0.000 0.000 0.246 219 V C 2.424 178.569 176.094 0.085 0.000 1.049 219 V CA 1.854 64.218 62.300 0.108 0.000 1.024 219 V CB -1.088 30.798 31.823 0.106 0.000 0.648 219 V HN 0.582 nan 8.190 nan 0.000 0.447 220 A N -0.381 122.442 122.820 0.005 0.000 1.883 220 A HA -0.278 4.042 4.320 0.000 0.000 0.217 220 A C 2.135 179.693 177.584 -0.043 0.000 1.186 220 A CA 2.090 54.120 52.037 -0.012 0.000 0.624 220 A CB -0.545 18.422 19.000 -0.056 0.000 0.822 220 A HN 0.653 nan 8.150 nan 0.000 0.444 221 E N -1.001 119.150 120.200 -0.081 0.000 2.077 221 E HA -0.254 4.096 4.350 0.000 0.000 0.193 221 E C 2.254 178.752 176.600 -0.170 0.000 0.989 221 E CA 1.419 57.756 56.400 -0.105 0.000 0.800 221 E CB -0.143 29.496 29.700 -0.102 0.000 0.746 221 E HN 0.814 nan 8.360 nan 0.000 0.452 222 Q N -0.597 119.034 119.800 -0.281 0.000 2.163 222 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 222 Q C 1.018 176.593 176.000 -0.708 0.000 0.954 222 Q CA 1.007 56.461 55.803 -0.582 0.000 0.851 222 Q CB 0.271 28.460 28.738 -0.915 0.000 0.928 222 Q HN 0.219 nan 8.270 nan 0.000 0.459 223 F N -1.124 118.805 119.950 -0.034 0.000 2.706 223 F HA 0.253 4.780 4.527 0.000 0.000 0.308 223 F C 0.756 176.540 175.800 -0.026 0.000 1.095 223 F CA -0.002 57.980 58.000 -0.030 0.000 1.244 223 F CB 0.772 39.752 39.000 -0.034 0.000 1.063 223 F HN -0.069 nan 8.300 nan 0.000 0.582 224 L N 0.169 121.446 121.223 0.090 0.000 3.110 224 L HA 0.268 4.608 4.340 0.000 0.000 0.266 224 L C 0.260 177.140 176.870 0.017 0.000 1.257 224 L CA -0.122 54.751 54.840 0.055 0.000 1.038 224 L CB -0.141 41.941 42.059 0.039 0.000 1.395 224 L HN -0.070 nan 8.230 nan 0.000 0.566 225 N N 2.117 120.818 118.700 0.001 0.000 2.719 225 N HA 0.174 4.914 4.740 0.000 0.000 0.243 225 N C -0.753 174.758 175.510 0.002 0.000 1.104 225 N CA -0.186 52.857 53.050 -0.012 0.000 0.981 225 N CB 0.391 38.858 38.487 -0.033 0.000 1.290 225 N HN 0.032 nan 8.380 nan 0.000 0.513 226 I N 3.121 123.698 120.570 0.012 0.000 2.328 226 I HA 0.317 4.487 4.170 0.000 0.000 0.287 226 I C 0.912 177.033 176.117 0.007 0.000 1.012 226 I CA -0.654 60.657 61.300 0.019 0.000 1.195 226 I CB 0.734 38.759 38.000 0.042 0.000 1.350 226 I HN 0.172 nan 8.210 nan 0.000 0.464 227 R N 2.843 123.343 120.500 0.000 0.000 2.668 227 R HA 0.549 4.889 4.340 0.000 0.000 0.268 227 R C 1.311 177.604 176.300 -0.013 0.000 1.232 227 R CA 0.580 56.675 56.100 -0.008 0.000 1.166 227 R CB -0.111 30.182 30.300 -0.011 0.000 1.179 227 R HN 0.865 nan 8.270 nan 0.000 0.606 228 G N -1.183 107.604 108.800 -0.022 0.000 2.162 228 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 228 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 228 G C 0.617 175.493 174.900 -0.040 0.000 0.976 228 G CA 0.124 45.203 45.100 -0.035 0.000 0.655 228 G HN 0.846 nan 8.290 nan 0.000 0.533 229 G N -1.266 107.519 108.800 -0.026 0.000 2.771 229 G HA2 0.462 4.422 3.960 0.000 0.000 0.242 229 G HA3 0.462 4.422 3.960 0.000 0.000 0.242 229 G C 1.312 176.192 174.900 -0.032 0.000 1.233 229 G CA 0.519 45.605 45.100 -0.023 0.000 0.858 229 G HN 1.390 nan 8.290 nan 0.000 0.591 230 L N -0.290 120.915 121.223 -0.030 0.000 5.259 230 L HA -0.258 4.082 4.340 0.000 0.000 0.412 230 L C 2.076 178.909 176.870 -0.061 0.000 0.876 230 L CA 1.369 56.190 54.840 -0.033 0.000 1.762 230 L CB -1.806 40.241 42.059 -0.020 0.000 1.441 230 L HN 1.913 nan 8.230 nan 0.000 0.615 231 G N -0.079 108.673 108.800 -0.079 0.000 2.561 231 G HA2 -0.294 3.666 3.960 0.000 0.000 0.528 231 G HA3 -0.294 3.666 3.960 0.000 0.000 0.528 231 G C -0.281 174.533 174.900 -0.143 0.000 1.334 231 G CA 0.340 45.358 45.100 -0.136 0.000 0.911 231 G HN 0.329 nan 8.290 nan 0.000 0.538 232 L N 1.575 122.662 121.223 -0.227 0.000 2.415 232 L HA 0.459 4.799 4.340 0.000 0.000 0.269 232 L C 1.555 178.369 176.870 -0.093 0.000 1.244 232 L CA 0.663 55.407 54.840 -0.159 0.000 1.113 232 L CB -0.617 41.321 42.059 -0.202 0.000 1.352 232 L HN 0.973 nan 8.230 nan 0.000 0.433 233 S N 1.561 117.242 115.700 -0.033 0.000 2.612 233 S HA 0.607 5.077 4.470 0.000 0.000 0.253 233 S C 0.609 175.312 174.600 0.172 0.000 1.346 233 S CA -0.254 57.970 58.200 0.040 0.000 0.976 233 S CB 0.736 63.964 63.200 0.046 0.000 0.949 233 S HN 0.581 nan 8.310 nan 0.000 0.584 234 G N -0.787 108.201 108.800 0.313 0.000 2.795 234 G HA2 0.722 4.682 3.960 0.000 0.000 0.267 234 G HA3 0.722 4.682 3.960 0.000 0.000 0.267 234 G C -0.549 174.440 174.900 0.148 0.000 1.362 234 G CA -0.680 44.580 45.100 0.267 0.000 1.048 234 G HN 1.153 nan 8.290 nan 0.000 0.547 235 A N -0.905 121.970 122.820 0.090 0.000 2.309 235 A HA 0.770 5.090 4.320 0.000 0.000 0.317 235 A C -0.410 177.197 177.584 0.039 0.000 1.134 235 A CA -0.673 51.401 52.037 0.062 0.000 0.866 235 A CB 0.953 19.983 19.000 0.050 0.000 1.329 235 A HN 0.503 nan 8.150 nan 0.000 0.477 236 K N 0.650 121.078 120.400 0.047 0.000 2.414 236 K HA 0.433 4.753 4.320 0.000 0.000 0.272 236 K C 0.103 176.724 176.600 0.036 0.000 0.993 236 K CA 0.689 57.004 56.287 0.047 0.000 0.964 236 K CB 0.166 32.706 32.500 0.067 0.000 0.925 236 K HN 0.744 nan 8.250 nan 0.000 0.487 237 A N 3.308 126.139 122.820 0.019 0.000 2.354 237 A HA 0.178 4.498 4.320 0.000 0.000 0.281 237 A C -0.505 177.196 177.584 0.195 0.000 1.174 237 A CA -0.610 51.428 52.037 0.002 0.000 0.828 237 A CB 0.091 18.955 19.000 -0.227 0.000 1.099 237 A HN 0.422 nan 8.150 nan 0.000 0.516 238 K N 3.367 123.907 120.400 0.234 0.000 2.250 238 K HA 0.110 4.430 4.320 0.000 0.000 0.280 238 K C -0.760 176.050 176.600 0.351 0.000 1.098 238 K CA -0.178 56.263 56.287 0.257 0.000 0.916 238 K CB 0.507 33.095 32.500 0.146 0.000 1.209 238 K HN 0.692 nan 8.250 nan 0.000 0.461 239 Y N 2.912 123.355 120.300 0.239 0.000 2.610 239 Y HA -0.152 4.398 4.550 0.000 0.000 0.332 239 Y C 1.595 177.524 175.900 0.048 0.000 1.201 239 Y CA 1.010 59.107 58.100 -0.006 0.000 1.465 239 Y CB 0.391 38.817 38.460 -0.056 0.000 1.283 239 Y HN 0.690 nan 8.280 nan 0.000 0.563 240 H N 3.621 122.260 119.070 -0.719 0.000 2.381 240 H HA 0.324 4.880 4.556 0.000 0.000 0.252 240 H C 0.525 175.549 175.328 -0.507 0.000 0.920 240 H CA 0.646 56.451 56.048 -0.404 0.000 1.100 240 H CB 0.753 30.363 29.762 -0.253 0.000 1.435 240 H HN 0.911 nan 8.280 nan 0.000 0.454 241 G N -0.003 108.116 108.800 -1.135 0.000 2.719 241 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 241 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 241 G C -0.065 174.386 174.900 -0.747 0.000 1.201 241 G CA -0.276 44.341 45.100 -0.805 0.000 0.768 241 G HN 1.059 nan 8.290 nan 0.000 0.629 242 G N 0.331 108.885 108.800 -0.411 0.000 2.356 242 G HA2 0.757 4.717 3.960 0.000 0.000 0.288 242 G HA3 0.757 4.717 3.960 0.000 0.000 0.288 242 G C -0.879 173.925 174.900 -0.159 0.000 1.302 242 G CA 0.693 45.633 45.100 -0.267 0.000 0.887 242 G HN 2.118 nan 8.290 nan 0.000 0.521 243 E N -1.104 119.045 120.200 -0.085 0.000 2.331 243 E HA 0.703 5.053 4.350 0.000 0.000 0.275 243 E C -1.542 175.041 176.600 -0.029 0.000 0.895 243 E CA -1.038 55.324 56.400 -0.062 0.000 0.753 243 E CB 2.617 32.297 29.700 -0.034 0.000 1.216 243 E HN 0.532 nan 8.360 nan 0.000 0.434 244 I N 2.008 122.553 120.570 -0.043 0.000 2.466 244 I HA 0.411 4.581 4.170 0.000 0.000 0.289 244 I C -0.530 175.562 176.117 -0.043 0.000 1.026 244 I CA -0.822 60.465 61.300 -0.021 0.000 1.078 244 I CB 1.879 39.875 38.000 -0.008 0.000 1.249 244 I HN 0.372 nan 8.210 nan 0.000 0.429 245 R N 4.558 125.037 120.500 -0.035 0.000 2.437 245 R HA 0.378 4.718 4.340 0.000 0.000 0.310 245 R C -0.665 175.609 176.300 -0.043 0.000 0.955 245 R CA -0.660 55.400 56.100 -0.067 0.000 0.851 245 R CB 2.181 32.421 30.300 -0.101 0.000 1.161 245 R HN 0.511 nan 8.270 nan 0.000 0.446 246 E N 3.097 123.265 120.200 -0.053 0.000 2.173 246 E HA 0.046 4.396 4.350 0.000 0.000 0.249 246 E C -1.028 175.533 176.600 -0.066 0.000 0.923 246 E CA -0.714 55.660 56.400 -0.045 0.000 0.754 246 E CB 0.950 30.628 29.700 -0.036 0.000 1.177 246 E HN 0.302 nan 8.360 nan 0.000 0.430 247 Q N 3.220 122.988 119.800 -0.053 0.000 2.286 247 Q HA 0.076 4.416 4.340 0.000 0.000 0.267 247 Q C -0.305 175.660 176.000 -0.057 0.000 1.028 247 Q CA 0.574 56.344 55.803 -0.055 0.000 0.901 247 Q CB 0.492 29.207 28.738 -0.038 0.000 1.183 247 Q HN 0.648 nan 8.270 nan 0.000 0.392 248 N N 2.431 121.090 118.700 -0.069 0.000 2.039 248 N HA 0.154 4.894 4.740 0.000 0.000 0.228 248 N C 0.677 176.150 175.510 -0.061 0.000 1.369 248 N CA 0.276 53.283 53.050 -0.071 0.000 0.806 248 N CB 0.225 38.647 38.487 -0.109 0.000 1.190 248 N HN 0.724 nan 8.380 nan 0.000 0.506 249 G N 0.022 108.789 108.800 -0.055 0.000 2.220 249 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 249 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 249 G C -0.480 174.396 174.900 -0.039 0.000 0.977 249 G CA 0.513 45.586 45.100 -0.046 0.000 0.634 249 G HN 0.496 nan 8.290 nan 0.000 0.539 250 D N 0.485 120.861 120.400 -0.041 0.000 2.443 250 D HA 0.302 4.942 4.640 0.000 0.000 0.234 250 D C 1.888 178.183 176.300 -0.009 0.000 1.172 250 D CA 0.770 54.757 54.000 -0.023 0.000 0.878 250 D CB 0.851 41.640 40.800 -0.018 0.000 1.204 250 D HN 0.464 nan 8.370 nan 0.000 0.453 251 S N 1.161 116.863 115.700 0.002 0.000 2.419 251 S HA -0.095 4.375 4.470 0.000 0.000 0.233 251 S C 0.891 175.502 174.600 0.018 0.000 1.016 251 S CA 0.471 58.674 58.200 0.005 0.000 0.974 251 S CB -0.124 63.082 63.200 0.011 0.000 0.786 251 S HN 0.395 nan 8.310 nan 0.000 0.492 252 L N 2.048 123.297 121.223 0.044 0.000 2.307 252 L HA 0.586 4.926 4.340 0.000 0.000 0.284 252 L C -0.778 176.154 176.870 0.103 0.000 1.023 252 L CA -0.935 53.947 54.840 0.070 0.000 0.810 252 L CB 1.905 44.027 42.059 0.105 0.000 1.231 252 L HN -0.023 nan 8.230 nan 0.000 0.423 253 V N 2.443 122.392 119.914 0.058 0.000 2.439 253 V HA 0.308 4.428 4.120 0.000 0.000 0.282 253 V C -0.125 175.998 176.094 0.048 0.000 1.039 253 V CA -0.459 61.869 62.300 0.047 0.000 0.913 253 V CB 1.282 33.094 31.823 -0.018 0.000 0.983 253 V HN 0.597 nan 8.190 nan 0.000 0.460 254 H N 3.147 122.172 119.070 -0.076 0.000 2.466 254 H HA 0.756 5.312 4.556 0.000 0.000 0.338 254 H C -0.178 174.966 175.328 -0.307 0.000 1.091 254 H CA -0.290 55.681 56.048 -0.128 0.000 1.207 254 H CB 2.101 31.865 29.762 0.002 0.000 1.466 254 H HN 0.779 nan 8.280 nan 0.000 0.493 255 A N 2.129 124.681 122.820 -0.446 0.000 2.539 255 A HA 0.763 5.083 4.320 0.000 0.000 0.296 255 A C -1.409 175.769 177.584 -0.676 0.000 1.073 255 A CA -0.446 51.325 52.037 -0.444 0.000 0.700 255 A CB 1.798 20.645 19.000 -0.254 0.000 1.296 255 A HN 0.715 nan 8.150 nan 0.000 0.405 256 A N 0.700 123.198 122.820 -0.537 0.000 2.398 256 A HA 0.721 5.041 4.320 0.000 0.000 0.301 256 A C -1.634 175.664 177.584 -0.477 0.000 1.041 256 A CA -0.367 51.349 52.037 -0.535 0.000 0.711 256 A CB 1.272 19.960 19.000 -0.521 0.000 1.240 256 A HN 1.773 nan 8.150 nan 0.000 0.420 257 L N 3.580 124.428 121.223 -0.626 0.000 2.356 257 L HA 0.836 5.176 4.340 0.000 0.000 0.277 257 L C -0.441 176.206 176.870 -0.373 0.000 0.996 257 L CA -0.326 54.174 54.840 -0.566 0.000 0.822 257 L CB 1.822 43.385 42.059 -0.827 0.000 1.256 257 L HN 1.172 nan 8.230 nan 0.000 0.413 258 V N 1.717 121.562 119.914 -0.115 0.000 3.165 258 V HA 1.093 5.213 4.120 0.000 0.000 0.309 258 V C -0.902 175.306 176.094 0.190 0.000 1.267 258 V CA -0.169 62.213 62.300 0.136 0.000 1.067 258 V CB 1.296 33.151 31.823 0.053 0.000 1.082 258 V HN 1.164 nan 8.190 nan 0.000 0.451 259 A N -0.022 122.960 122.820 0.271 0.000 2.594 259 A HA 0.772 5.092 4.320 0.000 0.000 0.291 259 A C -0.688 176.846 177.584 -0.083 0.000 1.105 259 A CA -0.568 51.512 52.037 0.071 0.000 0.694 259 A CB 1.615 20.654 19.000 0.066 0.000 1.291 259 A HN 1.121 nan 8.150 nan 0.000 0.410 260 E N 0.360 120.237 120.200 -0.540 0.000 2.384 260 E HA 0.355 4.705 4.350 0.000 0.000 0.266 260 E C 0.776 177.213 176.600 -0.272 0.000 1.012 260 E CA 0.484 56.574 56.400 -0.517 0.000 0.901 260 E CB 0.558 29.729 29.700 -0.882 0.000 0.967 260 E HN 0.721 nan 8.360 nan 0.000 0.435 261 S N 3.411 118.926 115.700 -0.309 0.000 3.200 261 S HA 0.700 5.170 4.470 0.000 0.000 0.173 261 S C 0.006 174.415 174.600 -0.318 0.000 0.768 261 S CA -0.087 57.705 58.200 -0.680 0.000 1.018 261 S CB 0.333 62.702 63.200 -1.385 0.000 0.769 261 S HN 0.589 nan 8.310 nan 0.000 0.736 262 A N 0.112 122.777 122.820 -0.257 0.000 2.572 262 A HA 0.850 5.170 4.320 0.000 0.000 0.295 262 A C -0.456 177.133 177.584 0.010 0.000 1.072 262 A CA -0.506 51.520 52.037 -0.018 0.000 0.691 262 A CB 0.855 19.923 19.000 0.113 0.000 1.291 262 A HN 1.282 nan 8.150 nan 0.000 0.404 263 A N 0.819 123.670 122.820 0.051 0.000 2.445 263 A HA 0.525 4.845 4.320 0.000 0.000 0.242 263 A C 0.419 178.028 177.584 0.042 0.000 1.075 263 A CA -0.137 51.939 52.037 0.064 0.000 0.777 263 A CB -0.080 18.965 19.000 0.076 0.000 1.013 263 A HN 1.092 nan 8.150 nan 0.000 0.493 264 I N 1.090 121.679 120.570 0.032 0.000 2.813 264 I HA 0.316 4.486 4.170 0.000 0.000 0.287 264 I C 1.468 177.600 176.117 0.024 0.000 1.196 264 I CA 1.918 63.227 61.300 0.016 0.000 1.421 264 I CB 0.668 38.672 38.000 0.007 0.000 1.365 264 I HN 1.123 nan 8.210 nan 0.000 0.591 265 G N 4.076 112.883 108.800 0.011 0.000 2.420 265 G HA2 -0.304 3.656 3.960 0.000 0.000 0.221 265 G HA3 -0.304 3.656 3.960 0.000 0.000 0.221 265 G C 0.377 175.279 174.900 0.003 0.000 1.117 265 G CA 0.165 45.267 45.100 0.003 0.000 0.657 265 G HN 0.986 nan 8.290 nan 0.000 0.512 266 S N 1.205 116.917 115.700 0.020 0.000 2.572 266 S HA 0.593 5.063 4.470 0.000 0.000 0.267 266 S C 1.730 176.340 174.600 0.017 0.000 1.361 266 S CA 0.716 58.929 58.200 0.023 0.000 1.009 266 S CB 1.496 64.722 63.200 0.043 0.000 0.888 266 S HN 1.882 nan 8.310 nan 0.000 0.553 267 A N 0.472 123.298 122.820 0.010 0.000 1.929 267 A HA -0.022 4.298 4.320 0.000 0.000 0.216 267 A C 2.126 179.715 177.584 0.008 0.000 1.176 267 A CA 1.349 53.383 52.037 -0.004 0.000 0.628 267 A CB -1.061 17.931 19.000 -0.014 0.000 0.816 267 A HN 1.014 nan 8.150 nan 0.000 0.444 268 E N 0.146 120.368 120.200 0.037 0.000 2.153 268 E HA -0.145 4.205 4.350 0.000 0.000 0.194 268 E C 2.011 178.703 176.600 0.153 0.000 0.988 268 E CA 0.955 57.395 56.400 0.067 0.000 0.811 268 E CB -0.234 29.540 29.700 0.123 0.000 0.746 268 E HN 0.549 nan 8.360 nan 0.000 0.466 269 A N 1.254 124.160 122.820 0.144 0.000 1.972 269 A HA -0.208 4.112 4.320 0.000 0.000 0.219 269 A C 1.867 179.520 177.584 0.115 0.000 1.169 269 A CA 1.537 53.671 52.037 0.161 0.000 0.635 269 A CB -0.500 18.545 19.000 0.074 0.000 0.810 269 A HN 0.279 nan 8.150 nan 0.000 0.446 270 N N 0.469 119.192 118.700 0.039 0.000 2.244 270 N HA -0.066 4.674 4.740 0.000 0.000 0.183 270 N C 1.837 177.334 175.510 -0.022 0.000 1.016 270 N CA 1.412 54.461 53.050 -0.002 0.000 0.866 270 N CB -0.528 37.936 38.487 -0.039 0.000 0.980 270 N HN 0.480 nan 8.380 nan 0.000 0.430 271 A N 0.351 123.130 122.820 -0.067 0.000 1.930 271 A HA -0.042 4.278 4.320 0.000 0.000 0.217 271 A C 1.937 179.367 177.584 -0.256 0.000 1.175 271 A CA 0.827 52.757 52.037 -0.179 0.000 0.627 271 A CB -0.761 18.079 19.000 -0.268 0.000 0.815 271 A HN 0.135 nan 8.150 nan 0.000 0.443 272 F N 0.720 120.577 119.950 -0.155 0.000 2.186 272 F HA -0.114 4.413 4.527 0.000 0.000 0.299 272 F C 2.788 178.518 175.800 -0.118 0.000 1.090 272 F CA 1.601 59.431 58.000 -0.284 0.000 1.307 272 F CB -0.362 38.492 39.000 -0.243 0.000 1.019 272 F HN 0.141 nan 8.300 nan 0.000 0.489 273 S N -0.460 115.333 115.700 0.155 0.000 2.382 273 S HA -0.129 4.341 4.470 0.000 0.000 0.228 273 S C 2.295 177.026 174.600 0.219 0.000 1.027 273 S CA 1.135 59.450 58.200 0.193 0.000 0.991 273 S CB -0.439 62.837 63.200 0.127 0.000 0.823 273 S HN 0.129 nan 8.310 nan 0.000 0.469 274 V N 1.730 121.696 119.914 0.088 0.000 2.379 274 V HA -0.082 4.038 4.120 0.000 0.000 0.245 274 V C 2.211 178.361 176.094 0.093 0.000 1.044 274 V CA 1.287 63.632 62.300 0.075 0.000 1.036 274 V CB -0.589 31.226 31.823 -0.014 0.000 0.664 274 V HN 0.379 nan 8.190 nan 0.000 0.453 275 L N 0.380 121.598 121.223 -0.008 0.000 2.079 275 L HA -0.234 4.106 4.340 0.000 0.000 0.210 275 L C 2.478 179.453 176.870 0.175 0.000 1.081 275 L CA 2.339 57.167 54.840 -0.020 0.000 0.752 275 L CB -0.889 41.000 42.059 -0.284 0.000 0.896 275 L HN 0.464 nan 8.230 nan 0.000 0.433 276 Q N -1.331 118.644 119.800 0.292 0.000 2.096 276 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 276 Q C 1.994 178.054 176.000 0.100 0.000 0.982 276 Q CA 2.198 58.208 55.803 0.344 0.000 0.850 276 Q CB -0.202 28.724 28.738 0.315 0.000 0.901 276 Q HN 0.694 nan 8.270 nan 0.000 0.422 277 H N -1.035 118.122 119.070 0.145 0.000 2.502 277 H HA 0.011 4.567 4.556 0.000 0.000 0.283 277 H C 1.881 177.264 175.328 0.092 0.000 1.015 277 H CA 0.991 57.109 56.048 0.116 0.000 1.298 277 H CB 0.354 30.174 29.762 0.097 0.000 1.411 277 H HN 0.058 nan 8.280 nan 0.000 0.556 278 V N 0.341 120.356 119.914 0.168 0.000 2.323 278 V HA -0.192 3.928 4.120 0.000 0.000 0.244 278 V C 2.234 178.388 176.094 0.100 0.000 1.041 278 V CA 1.432 63.796 62.300 0.108 0.000 1.025 278 V CB -0.378 31.489 31.823 0.073 0.000 0.656 278 V HN 0.376 nan 8.190 nan 0.000 0.451 279 L N -0.077 121.218 121.223 0.121 0.000 2.093 279 L HA 0.199 4.539 4.340 0.000 0.000 0.208 279 L C 1.073 178.003 176.870 0.099 0.000 1.085 279 L CA 1.221 56.128 54.840 0.113 0.000 0.755 279 L CB -0.486 41.666 42.059 0.156 0.000 0.904 279 L HN 0.571 nan 8.230 nan 0.000 0.435 280 G N -0.700 108.151 108.800 0.086 0.000 3.313 280 G HA2 0.208 4.168 3.960 0.000 0.000 0.659 280 G HA3 0.208 4.168 3.960 0.000 0.000 0.659 280 G C -0.533 174.391 174.900 0.039 0.000 1.286 280 G CA -0.453 44.697 45.100 0.083 0.000 1.077 280 G HN 0.222 nan 8.290 nan 0.000 0.551 281 A N 1.116 123.920 122.820 -0.025 0.000 2.812 281 A HA 0.978 5.298 4.320 0.000 0.000 0.294 281 A C 1.070 178.627 177.584 -0.045 0.000 1.014 281 A CA 0.829 52.811 52.037 -0.092 0.000 1.024 281 A CB 0.049 18.840 19.000 -0.349 0.000 1.162 281 A HN 2.843 nan 8.150 nan 0.000 0.511 282 G N 0.829 109.636 108.800 0.012 0.000 2.592 282 G HA2 0.195 4.155 3.960 0.000 0.000 0.685 282 G HA3 0.195 4.155 3.960 0.000 0.000 0.685 282 G C -2.906 171.984 174.900 -0.016 0.000 1.278 282 G CA -0.474 44.618 45.100 -0.012 0.000 0.822 282 G HN 0.400 nan 8.290 nan 0.000 0.652 283 P HA 0.262 nan 4.420 nan 0.000 0.269 283 P C -0.121 177.118 177.300 -0.100 0.000 1.215 283 P CA 0.004 63.081 63.100 -0.039 0.000 0.780 283 P CB 0.838 32.507 31.700 -0.053 0.000 0.898 284 H N -0.698 118.353 119.070 -0.031 0.000 3.255 284 H HA 0.249 4.805 4.556 0.000 0.000 0.256 284 H C -0.163 175.152 175.328 -0.021 0.000 1.049 284 H CA 0.262 56.302 56.048 -0.013 0.000 1.202 284 H CB 1.420 31.179 29.762 -0.005 0.000 1.497 284 H HN 0.093 nan 8.280 nan 0.000 0.503 285 V N 1.998 121.953 119.914 0.069 0.000 2.638 285 V HA 0.124 4.244 4.120 0.000 0.000 0.306 285 V C 0.090 176.178 176.094 -0.009 0.000 1.052 285 V CA -1.138 61.177 62.300 0.024 0.000 0.885 285 V CB 2.899 34.730 31.823 0.013 0.000 0.999 285 V HN 0.069 nan 8.190 nan 0.000 0.424 286 K N 4.137 124.531 120.400 -0.009 0.000 2.430 286 K HA 0.135 4.455 4.320 0.000 0.000 0.280 286 K C 0.714 177.300 176.600 -0.023 0.000 1.063 286 K CA 0.368 56.645 56.287 -0.017 0.000 1.071 286 K CB -0.073 32.421 32.500 -0.011 0.000 0.899 286 K HN 0.665 nan 8.250 nan 0.000 0.473 287 R N 0.836 121.316 120.500 -0.033 0.000 3.951 287 R HA -0.166 4.174 4.340 0.000 0.000 0.352 287 R C 0.564 176.833 176.300 -0.053 0.000 1.178 287 R CA 0.569 56.646 56.100 -0.038 0.000 0.949 287 R CB -2.228 28.058 30.300 -0.023 0.000 1.452 287 R HN 0.845 nan 8.270 nan 0.000 0.540 288 G N 0.180 108.941 108.800 -0.066 0.000 2.634 288 G HA2 0.228 4.188 3.960 0.000 0.000 0.255 288 G HA3 0.228 4.188 3.960 0.000 0.000 0.255 288 G C 0.834 175.648 174.900 -0.143 0.000 1.205 288 G CA 0.087 45.138 45.100 -0.081 0.000 0.884 288 G HN 0.254 nan 8.290 nan 0.000 0.549 289 S N -0.599 115.020 115.700 -0.135 0.000 2.593 289 S HA 0.015 4.485 4.470 0.000 0.000 0.217 289 S C 0.779 175.189 174.600 -0.317 0.000 0.966 289 S CA 0.175 58.268 58.200 -0.179 0.000 0.914 289 S CB -0.211 62.950 63.200 -0.065 0.000 0.776 289 S HN 0.681 nan 8.310 nan 0.000 0.523 290 N N 1.118 119.641 118.700 -0.295 0.000 2.727 290 N HA -0.186 4.554 4.740 0.000 0.000 0.251 290 N C 0.914 176.339 175.510 -0.142 0.000 1.040 290 N CA 0.705 53.583 53.050 -0.287 0.000 0.712 290 N CB -1.534 36.574 38.487 -0.632 0.000 0.912 290 N HN 0.629 nan 8.380 nan 0.000 0.545 291 A N 0.446 123.216 122.820 -0.083 0.000 1.917 291 A HA -0.204 4.116 4.320 0.000 0.000 0.219 291 A C 2.066 179.643 177.584 -0.013 0.000 1.182 291 A CA 2.403 54.422 52.037 -0.031 0.000 0.633 291 A CB -0.460 18.523 19.000 -0.028 0.000 0.819 291 A HN 0.684 nan 8.150 nan 0.000 0.448 292 T N -3.255 111.282 114.554 -0.027 0.000 3.206 292 T HA 0.324 4.674 4.350 0.000 0.000 0.253 292 T C 0.413 175.124 174.700 0.018 0.000 1.042 292 T CA 0.523 62.617 62.100 -0.011 0.000 0.931 292 T CB -0.296 68.549 68.868 -0.038 0.000 1.029 292 T HN 0.234 nan 8.240 nan 0.000 0.564 293 S N 1.232 116.954 115.700 0.037 0.000 2.415 293 S HA 0.366 4.836 4.470 0.000 0.000 0.313 293 S C 1.508 176.179 174.600 0.119 0.000 1.067 293 S CA -0.208 58.045 58.200 0.089 0.000 1.099 293 S CB 0.645 63.917 63.200 0.120 0.000 0.991 293 S HN 0.490 nan 8.310 nan 0.000 0.491 294 S N 5.199 120.952 115.700 0.088 0.000 2.372 294 S HA -0.130 4.340 4.470 0.000 0.000 0.227 294 S C 1.755 176.400 174.600 0.075 0.000 1.044 294 S CA 1.506 59.750 58.200 0.072 0.000 1.050 294 S CB -0.539 62.695 63.200 0.057 0.000 0.901 294 S HN 0.805 nan 8.310 nan 0.000 0.447 295 L N -0.721 120.550 121.223 0.080 0.000 2.027 295 L HA -0.068 4.272 4.340 0.000 0.000 0.206 295 L C 2.503 179.426 176.870 0.088 0.000 1.074 295 L CA 1.920 56.780 54.840 0.034 0.000 0.745 295 L CB -0.701 41.365 42.059 0.012 0.000 0.898 295 L HN 0.415 nan 8.230 nan 0.000 0.433 296 Y N 0.702 121.048 120.300 0.077 0.000 2.181 296 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 296 Y C 2.831 178.828 175.900 0.162 0.000 1.146 296 Y CA 1.516 59.718 58.100 0.171 0.000 1.164 296 Y CB -0.045 38.488 38.460 0.122 0.000 0.982 296 Y HN 0.189 nan 8.280 nan 0.000 0.515 297 Q N -0.302 119.686 119.800 0.315 0.000 2.119 297 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 297 Q C 2.540 178.595 176.000 0.091 0.000 0.972 297 Q CA 1.350 57.276 55.803 0.204 0.000 0.847 297 Q CB -0.897 27.918 28.738 0.128 0.000 0.903 297 Q HN 0.579 nan 8.270 nan 0.000 0.433 298 A N 0.328 123.169 122.820 0.035 0.000 1.877 298 A HA -0.119 4.201 4.320 0.000 0.000 0.216 298 A C 2.449 179.965 177.584 -0.114 0.000 1.186 298 A CA 1.603 53.618 52.037 -0.036 0.000 0.620 298 A CB -0.710 18.257 19.000 -0.055 0.000 0.822 298 A HN 0.202 nan 8.150 nan 0.000 0.443 299 V N -0.009 119.789 119.914 -0.193 0.000 2.295 299 V HA -0.247 3.873 4.120 0.000 0.000 0.246 299 V C 3.057 178.886 176.094 -0.442 0.000 1.049 299 V CA 1.922 63.951 62.300 -0.452 0.000 1.024 299 V CB -1.331 30.009 31.823 -0.806 0.000 0.648 299 V HN 0.610 nan 8.190 nan 0.000 0.447 300 A N -0.299 122.454 122.820 -0.111 0.000 1.978 300 A HA -0.282 4.038 4.320 0.000 0.000 0.220 300 A C 2.267 179.788 177.584 -0.105 0.000 1.170 300 A CA 2.146 54.224 52.037 0.067 0.000 0.636 300 A CB -0.478 18.693 19.000 0.285 0.000 0.810 300 A HN 0.573 nan 8.150 nan 0.000 0.448 301 K N -1.098 119.258 120.400 -0.074 0.000 2.032 301 K HA -0.107 4.213 4.320 0.000 0.000 0.209 301 K C 1.997 178.533 176.600 -0.107 0.000 1.048 301 K CA 1.389 57.647 56.287 -0.048 0.000 0.927 301 K CB -0.341 32.149 32.500 -0.016 0.000 0.712 301 K HN 0.475 nan 8.250 nan 0.000 0.441 302 G N 0.470 109.165 108.800 -0.175 0.000 2.595 302 G HA2 0.050 4.010 3.960 0.000 0.000 0.213 302 G HA3 0.050 4.010 3.960 0.000 0.000 0.213 302 G C 0.292 175.049 174.900 -0.239 0.000 1.141 302 G CA 0.268 45.281 45.100 -0.145 0.000 0.806 302 G HN 0.194 nan 8.290 nan 0.000 0.530 303 V N -2.540 117.119 119.914 -0.425 0.000 2.581 303 V HA 0.721 4.841 4.120 0.000 0.000 0.303 303 V C -0.079 175.716 176.094 -0.499 0.000 1.041 303 V CA -0.985 61.103 62.300 -0.353 0.000 0.907 303 V CB 1.488 33.093 31.823 -0.363 0.000 0.994 303 V HN 0.214 nan 8.190 nan 0.000 0.442 304 H N 1.470 120.569 119.070 0.048 0.000 2.785 304 H HA 0.424 4.980 4.556 0.000 0.000 0.268 304 H C 0.254 175.642 175.328 0.099 0.000 1.153 304 H CA -0.264 55.836 56.048 0.086 0.000 1.111 304 H CB 0.538 30.332 29.762 0.054 0.000 1.633 304 H HN 0.627 nan 8.280 nan 0.000 0.576 305 Q N 0.802 120.701 119.800 0.166 0.000 2.241 305 Q HA 0.345 4.685 4.340 0.000 0.000 0.262 305 Q C -2.325 173.781 176.000 0.176 0.000 1.014 305 Q CA -2.171 53.716 55.803 0.140 0.000 0.885 305 Q CB 1.058 29.858 28.738 0.104 0.000 1.311 305 Q HN 0.134 nan 8.270 nan 0.000 0.461 306 P HA 0.108 nan 4.420 nan 0.000 0.268 306 P C -0.863 176.525 177.300 0.146 0.000 1.208 306 P CA 0.253 63.392 63.100 0.066 0.000 0.777 306 P CB 0.266 31.985 31.700 0.031 0.000 0.875 307 F N -1.229 118.693 119.950 -0.047 0.000 2.978 307 F HA 0.723 5.250 4.527 0.000 0.000 0.324 307 F C -2.209 173.535 175.800 -0.094 0.000 1.157 307 F CA -1.026 56.919 58.000 -0.092 0.000 0.879 307 F CB 1.096 40.003 39.000 -0.154 0.000 1.364 307 F HN 0.191 nan 8.300 nan 0.000 0.465 308 D N 0.497 120.985 120.400 0.147 0.000 2.717 308 D HA 0.641 5.281 4.640 0.000 0.000 0.223 308 D C -2.013 174.439 176.300 0.253 0.000 1.240 308 D CA -0.275 53.762 54.000 0.062 0.000 0.801 308 D CB 2.717 43.555 40.800 0.064 0.000 1.556 308 D HN 0.904 nan 8.370 nan 0.000 0.462 309 V N 1.420 121.477 119.914 0.237 0.000 3.087 309 V HA 0.880 5.000 4.120 0.000 0.000 0.306 309 V C -1.673 174.563 176.094 0.236 0.000 1.187 309 V CA -0.100 62.335 62.300 0.224 0.000 0.999 309 V CB 2.042 33.936 31.823 0.119 0.000 1.049 309 V HN 0.639 nan 8.190 nan 0.000 0.431 310 S N 3.872 119.710 115.700 0.229 0.000 2.543 310 S HA 0.826 5.296 4.470 0.000 0.000 0.274 310 S C -0.485 174.228 174.600 0.189 0.000 1.149 310 S CA 0.103 58.413 58.200 0.184 0.000 0.866 310 S CB 1.617 64.903 63.200 0.144 0.000 1.111 310 S HN 2.098 nan 8.310 nan 0.000 0.457 311 A N 2.629 125.514 122.820 0.109 0.000 2.386 311 A HA 0.666 4.986 4.320 0.000 0.000 0.248 311 A C -0.661 176.946 177.584 0.037 0.000 1.082 311 A CA -0.137 51.919 52.037 0.031 0.000 0.789 311 A CB -0.067 18.954 19.000 0.035 0.000 1.025 311 A HN 1.141 nan 8.150 nan 0.000 0.490 312 F N 1.735 121.515 119.950 -0.284 0.000 2.518 312 F HA 0.600 5.127 4.527 0.000 0.000 0.323 312 F C -0.545 175.109 175.800 -0.244 0.000 1.129 312 F CA -0.729 57.164 58.000 -0.179 0.000 0.920 312 F CB 1.724 40.672 39.000 -0.087 0.000 1.160 312 F HN 0.581 nan 8.300 nan 0.000 0.440 313 N N 4.281 122.591 118.700 -0.651 0.000 2.480 313 N HA 0.707 5.447 4.740 0.000 0.000 0.289 313 N C -1.923 173.273 175.510 -0.523 0.000 1.073 313 N CA -0.332 52.524 53.050 -0.323 0.000 0.885 313 N CB 1.947 40.478 38.487 0.074 0.000 1.421 313 N HN 0.806 nan 8.380 nan 0.000 0.503 314 A N 2.173 124.756 122.820 -0.395 0.000 2.335 314 A HA 0.685 5.005 4.320 0.000 0.000 0.304 314 A C -0.925 176.411 177.584 -0.414 0.000 1.118 314 A CA -0.619 51.184 52.037 -0.390 0.000 0.757 314 A CB 1.227 20.143 19.000 -0.141 0.000 1.188 314 A HN 0.447 nan 8.150 nan 0.000 0.460 315 S N 1.552 116.938 115.700 -0.524 0.000 2.519 315 S HA 0.776 5.246 4.470 0.000 0.000 0.309 315 S C -1.206 173.063 174.600 -0.551 0.000 1.100 315 S CA -0.246 57.716 58.200 -0.397 0.000 1.059 315 S CB 0.230 63.334 63.200 -0.161 0.000 1.008 315 S HN 0.485 nan 8.310 nan 0.000 0.478 316 Y N 1.087 121.423 120.300 0.060 0.000 2.675 316 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 316 Y C 1.942 177.865 175.900 0.038 0.000 1.092 316 Y CA -0.613 57.512 58.100 0.042 0.000 1.190 316 Y CB 0.588 39.060 38.460 0.020 0.000 1.350 316 Y HN 0.665 nan 8.280 nan 0.000 0.525 317 S N -0.261 115.568 115.700 0.216 0.000 2.383 317 S HA -0.195 4.275 4.470 0.000 0.000 0.229 317 S C 0.635 175.304 174.600 0.115 0.000 1.030 317 S CA 1.955 60.236 58.200 0.135 0.000 1.002 317 S CB -0.408 62.866 63.200 0.123 0.000 0.829 317 S HN 0.805 nan 8.310 nan 0.000 0.467 318 D N -0.537 119.937 120.400 0.123 0.000 2.563 318 D HA 0.484 5.124 4.640 0.000 0.000 0.237 318 D C 0.144 176.528 176.300 0.140 0.000 1.282 318 D CA -0.137 53.928 54.000 0.107 0.000 0.816 318 D CB 0.291 41.140 40.800 0.081 0.000 1.066 318 D HN 0.329 nan 8.370 nan 0.000 0.501 319 S N -1.814 113.998 115.700 0.188 0.000 2.656 319 S HA 0.704 5.174 4.470 0.000 0.000 0.265 319 S C -1.499 173.266 174.600 0.276 0.000 1.132 319 S CA -0.212 58.137 58.200 0.248 0.000 0.819 319 S CB 1.055 64.475 63.200 0.367 0.000 1.119 319 S HN 0.595 nan 8.310 nan 0.000 0.476 320 G N 0.424 109.389 108.800 0.274 0.000 2.632 320 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 320 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 320 G C -2.390 172.606 174.900 0.160 0.000 1.465 320 G CA -0.596 44.601 45.100 0.161 0.000 0.824 320 G HN 0.753 nan 8.290 nan 0.000 0.509 321 L N 0.638 121.956 121.223 0.159 0.000 2.410 321 L HA 0.708 5.048 4.340 0.000 0.000 0.270 321 L C -1.326 175.661 176.870 0.194 0.000 0.983 321 L CA -0.770 54.186 54.840 0.195 0.000 0.822 321 L CB 2.297 44.544 42.059 0.313 0.000 1.285 321 L HN 0.561 nan 8.230 nan 0.000 0.409 322 F N 1.831 121.799 119.950 0.030 0.000 2.565 322 F HA 0.887 5.414 4.527 0.000 0.000 0.313 322 F C 0.109 175.985 175.800 0.127 0.000 1.091 322 F CA 0.079 58.112 58.000 0.055 0.000 0.915 322 F CB 2.200 41.132 39.000 -0.113 0.000 1.208 322 F HN 0.521 nan 8.300 nan 0.000 0.453 323 G N 3.184 111.388 108.800 -0.994 0.000 2.552 323 G HA2 0.377 4.337 3.960 0.000 0.000 0.137 323 G HA3 0.377 4.337 3.960 0.000 0.000 0.137 323 G C -1.821 172.742 174.900 -0.561 0.000 1.135 323 G CA -0.046 44.586 45.100 -0.780 0.000 1.047 323 G HN 1.052 nan 8.290 nan 0.000 0.501 324 F N -1.551 118.244 119.950 -0.259 0.000 2.626 324 F HA 0.873 5.400 4.527 0.000 0.000 0.311 324 F C -1.582 174.214 175.800 -0.005 0.000 1.088 324 F CA -1.920 56.016 58.000 -0.106 0.000 0.949 324 F CB 1.771 40.717 39.000 -0.089 0.000 1.322 324 F HN 0.618 nan 8.300 nan 0.000 0.461 325 Y N 1.306 121.724 120.300 0.196 0.000 2.409 325 Y HA 0.677 5.227 4.550 0.000 0.000 0.343 325 Y C -0.607 175.387 175.900 0.156 0.000 0.973 325 Y CA -0.563 57.587 58.100 0.085 0.000 1.064 325 Y CB 2.004 40.499 38.460 0.058 0.000 1.207 325 Y HN 0.975 nan 8.280 nan 0.000 0.452 326 T N 4.377 118.985 114.554 0.090 0.000 2.900 326 T HA 0.786 5.136 4.350 0.000 0.000 0.295 326 T C -1.101 173.590 174.700 -0.016 0.000 1.044 326 T CA -0.725 61.445 62.100 0.118 0.000 0.995 326 T CB 1.481 70.392 68.868 0.071 0.000 1.072 326 T HN 0.517 nan 8.240 nan 0.000 0.473 327 I N 2.581 123.159 120.570 0.013 0.000 2.499 327 I HA 0.613 4.783 4.170 0.000 0.000 0.288 327 I C -0.190 175.921 176.117 -0.010 0.000 1.048 327 I CA -0.588 60.627 61.300 -0.142 0.000 1.062 327 I CB 2.132 39.978 38.000 -0.255 0.000 1.238 327 I HN 1.059 nan 8.210 nan 0.000 0.426 328 S N 4.160 119.850 115.700 -0.017 0.000 2.643 328 S HA 0.467 4.937 4.470 0.000 0.000 0.270 328 S C -1.153 173.462 174.600 0.025 0.000 1.166 328 S CA -1.096 57.126 58.200 0.037 0.000 0.815 328 S CB 1.754 64.960 63.200 0.009 0.000 1.139 328 S HN 0.557 nan 8.310 nan 0.000 0.472 329 Q N 0.317 120.141 119.800 0.039 0.000 2.364 329 Q HA 0.389 4.729 4.340 0.000 0.000 0.267 329 Q C 1.617 177.626 176.000 0.015 0.000 0.999 329 Q CA 0.201 56.022 55.803 0.030 0.000 0.886 329 Q CB 0.934 29.695 28.738 0.038 0.000 1.243 329 Q HN 0.896 nan 8.270 nan 0.000 0.415 330 A N 2.711 125.530 122.820 -0.001 0.000 1.927 330 A HA -0.289 4.031 4.320 0.000 0.000 0.220 330 A C 2.021 179.598 177.584 -0.011 0.000 1.185 330 A CA 2.294 54.317 52.037 -0.024 0.000 0.639 330 A CB -0.831 18.135 19.000 -0.057 0.000 0.820 330 A HN 0.871 nan 8.150 nan 0.000 0.451 331 A N -1.000 121.824 122.820 0.007 0.000 2.067 331 A HA 0.065 4.385 4.320 0.000 0.000 0.219 331 A C 2.043 179.735 177.584 0.181 0.000 1.158 331 A CA 1.711 53.825 52.037 0.128 0.000 0.661 331 A CB -0.418 18.645 19.000 0.105 0.000 0.801 331 A HN 0.499 nan 8.150 nan 0.000 0.452 332 S N -0.433 115.310 115.700 0.073 0.000 2.557 332 S HA 0.413 4.883 4.470 0.000 0.000 0.223 332 S C 1.770 176.363 174.600 -0.012 0.000 0.969 332 S CA 0.319 58.533 58.200 0.023 0.000 0.927 332 S CB 0.265 63.462 63.200 -0.005 0.000 0.806 332 S HN 0.707 nan 8.310 nan 0.000 0.489 333 A N 2.282 125.107 122.820 0.009 0.000 1.865 333 A HA -0.000 4.320 4.320 0.000 0.000 0.217 333 A C 2.284 179.852 177.584 -0.027 0.000 1.191 333 A CA 1.874 53.900 52.037 -0.019 0.000 0.623 333 A CB -1.480 17.509 19.000 -0.017 0.000 0.826 333 A HN 0.525 nan 8.150 nan 0.000 0.444 334 G N -0.359 108.435 108.800 -0.011 0.000 2.418 334 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 334 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 334 G C 1.155 176.036 174.900 -0.032 0.000 1.158 334 G CA 1.229 46.318 45.100 -0.019 0.000 0.771 334 G HN 0.480 nan 8.290 nan 0.000 0.545 335 D N 0.295 120.664 120.400 -0.052 0.000 2.097 335 D HA -0.097 4.543 4.640 0.000 0.000 0.195 335 D C 2.783 179.006 176.300 -0.129 0.000 0.989 335 D CA 0.883 54.835 54.000 -0.080 0.000 0.827 335 D CB -0.479 40.270 40.800 -0.085 0.000 0.966 335 D HN 0.215 nan 8.370 nan 0.000 0.456 336 V N 1.289 121.106 119.914 -0.162 0.000 2.307 336 V HA -0.199 3.921 4.120 0.000 0.000 0.245 336 V C 2.569 178.565 176.094 -0.164 0.000 1.045 336 V CA 1.066 63.216 62.300 -0.251 0.000 1.024 336 V CB -0.338 31.329 31.823 -0.260 0.000 0.651 336 V HN 0.159 nan 8.190 nan 0.000 0.449 337 I N -0.268 120.275 120.570 -0.044 0.000 2.142 337 I HA -0.276 3.894 4.170 0.000 0.000 0.240 337 I C 2.557 178.738 176.117 0.107 0.000 1.078 337 I CA 1.774 63.133 61.300 0.097 0.000 1.343 337 I CB -0.431 37.638 38.000 0.114 0.000 1.046 337 I HN 0.262 nan 8.210 nan 0.000 0.405 338 K N 0.874 121.317 120.400 0.073 0.000 2.097 338 K HA -0.127 4.193 4.320 0.000 0.000 0.206 338 K C 2.250 178.881 176.600 0.051 0.000 1.049 338 K CA 1.462 57.821 56.287 0.121 0.000 0.933 338 K CB -0.294 32.248 32.500 0.070 0.000 0.717 338 K HN 0.318 nan 8.250 nan 0.000 0.442 339 A N 1.597 124.382 122.820 -0.059 0.000 1.902 339 A HA -0.110 4.210 4.320 0.000 0.000 0.217 339 A C 2.396 179.883 177.584 -0.162 0.000 1.181 339 A CA 1.819 53.787 52.037 -0.115 0.000 0.623 339 A CB -0.708 18.182 19.000 -0.183 0.000 0.818 339 A HN 0.326 nan 8.150 nan 0.000 0.443 340 A N -1.652 120.993 122.820 -0.291 0.000 1.902 340 A HA -0.094 4.226 4.320 0.000 0.000 0.217 340 A C 2.162 179.504 177.584 -0.403 0.000 1.181 340 A CA 1.681 53.390 52.037 -0.547 0.000 0.623 340 A CB -0.754 17.553 19.000 -1.155 0.000 0.818 340 A HN 0.637 nan 8.150 nan 0.000 0.443 341 Y N 1.578 121.705 120.300 -0.287 0.000 2.200 341 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 341 Y C 2.133 178.096 175.900 0.105 0.000 1.137 341 Y CA 1.605 59.793 58.100 0.146 0.000 1.163 341 Y CB -0.458 38.194 38.460 0.319 0.000 0.988 341 Y HN 0.328 nan 8.280 nan 0.000 0.518 342 N N 0.281 118.997 118.700 0.027 0.000 2.166 342 N HA -0.192 4.548 4.740 0.000 0.000 0.186 342 N C 1.814 177.294 175.510 -0.050 0.000 1.019 342 N CA 1.435 54.442 53.050 -0.072 0.000 0.856 342 N CB -0.494 37.966 38.487 -0.045 0.000 0.993 342 N HN 0.420 nan 8.380 nan 0.000 0.426 343 Q N 0.949 120.726 119.800 -0.037 0.000 2.167 343 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 343 Q C 1.701 177.713 176.000 0.020 0.000 0.970 343 Q CA 1.031 56.819 55.803 -0.025 0.000 0.855 343 Q CB -0.158 28.547 28.738 -0.054 0.000 0.911 343 Q HN 0.153 nan 8.270 nan 0.000 0.438 344 V N 0.403 120.361 119.914 0.075 0.000 2.548 344 V HA -0.162 3.958 4.120 0.000 0.000 0.249 344 V C 2.085 178.257 176.094 0.130 0.000 1.055 344 V CA 1.784 64.184 62.300 0.166 0.000 1.065 344 V CB -0.459 31.584 31.823 0.366 0.000 0.681 344 V HN 0.308 nan 8.190 nan 0.000 0.462 345 K N 0.739 121.158 120.400 0.032 0.000 2.057 345 K HA -0.182 4.138 4.320 0.000 0.000 0.207 345 K C 2.361 178.953 176.600 -0.013 0.000 1.049 345 K CA 1.997 58.259 56.287 -0.040 0.000 0.931 345 K CB -0.509 31.889 32.500 -0.169 0.000 0.714 345 K HN 0.714 nan 8.250 nan 0.000 0.440 346 T N 0.193 114.740 114.554 -0.011 0.000 2.788 346 T HA -0.114 4.236 4.350 0.000 0.000 0.268 346 T C 1.861 176.565 174.700 0.006 0.000 1.044 346 T CA 0.934 63.030 62.100 -0.007 0.000 1.139 346 T CB -0.247 68.617 68.868 -0.007 0.000 0.867 346 T HN -0.028 nan 8.240 nan 0.000 0.454 347 I N 2.476 123.059 120.570 0.022 0.000 2.252 347 I HA -0.019 4.151 4.170 0.000 0.000 0.245 347 I C 3.168 179.296 176.117 0.018 0.000 1.102 347 I CA 1.301 62.614 61.300 0.023 0.000 1.385 347 I CB -1.793 36.230 38.000 0.039 0.000 1.064 347 I HN 0.391 nan 8.210 nan 0.000 0.414 348 A N 0.374 123.215 122.820 0.036 0.000 2.019 348 A HA -0.190 4.130 4.320 0.000 0.000 0.219 348 A C 2.002 179.592 177.584 0.009 0.000 1.164 348 A CA 1.079 53.135 52.037 0.032 0.000 0.644 348 A CB -0.631 18.407 19.000 0.062 0.000 0.805 348 A HN 0.570 nan 8.150 nan 0.000 0.449 349 Q N -1.339 118.462 119.800 0.002 0.000 2.329 349 Q HA 0.302 4.642 4.340 0.000 0.000 0.208 349 Q C 1.090 177.086 176.000 -0.007 0.000 0.934 349 Q CA 0.308 56.108 55.803 -0.005 0.000 0.951 349 Q CB 0.025 28.757 28.738 -0.010 0.000 1.017 349 Q HN 0.828 nan 8.270 nan 0.000 0.490 350 G N 1.222 110.018 108.800 -0.007 0.000 2.195 350 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 350 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 350 G C -0.012 174.883 174.900 -0.009 0.000 0.984 350 G CA -0.353 44.741 45.100 -0.010 0.000 0.633 350 G HN 0.360 nan 8.290 nan 0.000 0.525 351 N N 0.626 119.323 118.700 -0.005 0.000 2.466 351 N HA 0.409 5.149 4.740 0.000 0.000 0.263 351 N C -0.605 174.904 175.510 -0.002 0.000 1.178 351 N CA 0.576 53.623 53.050 -0.004 0.000 0.983 351 N CB 1.219 39.704 38.487 -0.003 0.000 1.331 351 N HN 0.586 nan 8.380 nan 0.000 0.500 352 L N 0.906 122.126 121.223 -0.005 0.000 2.639 352 L HA 0.259 4.599 4.340 0.000 0.000 0.264 352 L C -0.681 176.185 176.870 -0.006 0.000 0.948 352 L CA -0.411 54.427 54.840 -0.004 0.000 0.912 352 L CB 1.602 43.656 42.059 -0.009 0.000 1.294 352 L HN 0.122 nan 8.230 nan 0.000 0.412 353 S N 3.443 119.141 115.700 -0.004 0.000 2.564 353 S HA 0.186 4.656 4.470 0.000 0.000 0.278 353 S C 1.123 175.718 174.600 -0.008 0.000 1.333 353 S CA -0.218 57.979 58.200 -0.005 0.000 1.048 353 S CB 0.926 64.124 63.200 -0.003 0.000 0.900 353 S HN 0.818 nan 8.310 nan 0.000 0.505 354 N N 2.757 121.451 118.700 -0.010 0.000 2.166 354 N HA -0.064 4.676 4.740 0.000 0.000 0.186 354 N C -1.241 174.262 175.510 -0.011 0.000 1.019 354 N CA 0.994 54.036 53.050 -0.013 0.000 0.856 354 N CB -0.702 37.777 38.487 -0.014 0.000 0.993 354 N HN 0.337 nan 8.380 nan 0.000 0.426 355 P HA -0.036 nan 4.420 nan 0.000 0.218 355 P C 0.718 178.013 177.300 -0.007 0.000 1.149 355 P CA 1.008 64.103 63.100 -0.009 0.000 0.817 355 P CB 0.009 31.704 31.700 -0.008 0.000 0.785 356 D N -1.030 119.368 120.400 -0.003 0.000 2.144 356 D HA -0.088 4.552 4.640 0.000 0.000 0.200 356 D C 1.939 178.242 176.300 0.006 0.000 0.978 356 D CA 1.019 55.020 54.000 0.003 0.000 0.833 356 D CB -0.554 40.251 40.800 0.008 0.000 0.961 356 D HN -0.015 nan 8.370 nan 0.000 0.470 357 V N 0.713 120.627 119.914 -0.001 0.000 2.515 357 V HA -0.198 3.922 4.120 0.000 0.000 0.250 357 V C 2.389 178.478 176.094 -0.008 0.000 1.058 357 V CA 1.239 63.537 62.300 -0.004 0.000 1.064 357 V CB -0.286 31.527 31.823 -0.016 0.000 0.675 357 V HN 0.066 nan 8.190 nan 0.000 0.461 358 Q N 0.349 120.143 119.800 -0.011 0.000 2.123 358 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 358 Q C 2.194 178.185 176.000 -0.015 0.000 0.966 358 Q CA 1.801 57.594 55.803 -0.016 0.000 0.845 358 Q CB -0.529 28.200 28.738 -0.016 0.000 0.907 358 Q HN 0.597 nan 8.270 nan 0.000 0.439 359 A N 0.089 122.902 122.820 -0.011 0.000 1.873 359 A HA -0.032 4.288 4.320 0.000 0.000 0.215 359 A C 2.251 179.833 177.584 -0.003 0.000 1.186 359 A CA 1.756 53.783 52.037 -0.016 0.000 0.616 359 A CB -1.107 17.882 19.000 -0.018 0.000 0.823 359 A HN 0.440 nan 8.150 nan 0.000 0.442 360 A N -0.135 122.699 122.820 0.022 0.000 1.883 360 A HA -0.205 4.115 4.320 0.000 0.000 0.217 360 A C 2.120 179.703 177.584 -0.001 0.000 1.186 360 A CA 2.005 54.082 52.037 0.067 0.000 0.624 360 A CB -0.488 18.565 19.000 0.089 0.000 0.822 360 A HN 0.535 nan 8.150 nan 0.000 0.444 361 K N -0.469 119.916 120.400 -0.025 0.000 2.097 361 K HA -0.140 4.180 4.320 0.000 0.000 0.206 361 K C 1.837 178.397 176.600 -0.066 0.000 1.049 361 K CA 1.394 57.646 56.287 -0.058 0.000 0.933 361 K CB -0.197 32.276 32.500 -0.044 0.000 0.717 361 K HN 0.412 nan 8.250 nan 0.000 0.442 362 N N 1.073 119.749 118.700 -0.041 0.000 2.084 362 N HA -0.143 4.597 4.740 0.000 0.000 0.190 362 N C 1.429 176.924 175.510 -0.024 0.000 1.030 362 N CA 1.324 54.357 53.050 -0.028 0.000 0.849 362 N CB -0.065 38.408 38.487 -0.023 0.000 1.012 362 N HN 0.181 nan 8.380 nan 0.000 0.423 363 K N 0.453 120.840 120.400 -0.022 0.000 2.002 363 K HA -0.111 4.209 4.320 0.000 0.000 0.209 363 K C 1.986 178.517 176.600 -0.116 0.000 1.048 363 K CA 0.837 57.150 56.287 0.044 0.000 0.930 363 K CB -0.441 32.176 32.500 0.194 0.000 0.714 363 K HN 0.030 nan 8.250 nan 0.000 0.438 364 L N 2.039 122.993 121.223 -0.447 0.000 2.012 364 L HA -0.233 4.107 4.340 0.000 0.000 0.210 364 L C 1.873 178.650 176.870 -0.154 0.000 1.073 364 L CA 1.900 56.394 54.840 -0.577 0.000 0.748 364 L CB -0.253 41.488 42.059 -0.529 0.000 0.891 364 L HN 0.025 nan 8.230 nan 0.000 0.431 365 K N -0.667 119.681 120.400 -0.086 0.000 2.026 365 K HA -0.088 4.232 4.320 0.000 0.000 0.208 365 K C 2.103 178.745 176.600 0.070 0.000 1.048 365 K CA 1.432 57.721 56.287 0.003 0.000 0.929 365 K CB -0.439 32.053 32.500 -0.015 0.000 0.713 365 K HN 0.502 nan 8.250 nan 0.000 0.439 366 A N 0.906 123.755 122.820 0.048 0.000 1.898 366 A HA -0.046 4.274 4.320 0.000 0.000 0.216 366 A C 2.402 180.035 177.584 0.082 0.000 1.181 366 A CA 1.758 53.836 52.037 0.068 0.000 0.620 366 A CB -1.158 17.884 19.000 0.070 0.000 0.819 366 A HN 0.419 nan 8.150 nan 0.000 0.442 367 G N -1.491 107.361 108.800 0.087 0.000 2.440 367 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 367 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 367 G C 1.546 176.508 174.900 0.102 0.000 1.154 367 G CA 1.332 46.489 45.100 0.096 0.000 0.767 367 G HN 0.567 nan 8.290 nan 0.000 0.552 368 Y N 1.174 121.481 120.300 0.010 0.000 2.114 368 Y HA -0.047 4.503 4.550 0.000 0.000 0.284 368 Y C 2.669 178.593 175.900 0.039 0.000 1.143 368 Y CA 1.473 59.586 58.100 0.022 0.000 1.135 368 Y CB -0.395 38.067 38.460 0.004 0.000 0.980 368 Y HN 0.096 nan 8.280 nan 0.000 0.499 369 L N -0.512 120.757 121.223 0.077 0.000 2.079 369 L HA -0.310 4.030 4.340 0.000 0.000 0.210 369 L C 2.530 179.368 176.870 -0.052 0.000 1.081 369 L CA 1.845 56.685 54.840 -0.001 0.000 0.752 369 L CB -0.558 41.549 42.059 0.079 0.000 0.896 369 L HN 0.369 nan 8.230 nan 0.000 0.433 370 M N -0.639 118.948 119.600 -0.021 0.000 2.229 370 M HA -0.148 4.332 4.480 0.000 0.000 0.264 370 M C 2.534 178.807 176.300 -0.044 0.000 1.063 370 M CA 1.812 57.100 55.300 -0.019 0.000 1.114 370 M CB -0.255 32.347 32.600 0.004 0.000 1.387 370 M HN 0.371 nan 8.290 nan 0.000 0.420 371 S N 0.028 115.678 115.700 -0.084 0.000 2.447 371 S HA -0.055 4.415 4.470 0.000 0.000 0.233 371 S C 1.390 175.935 174.600 -0.092 0.000 1.006 371 S CA 0.984 59.132 58.200 -0.087 0.000 0.957 371 S CB -0.793 62.346 63.200 -0.102 0.000 0.773 371 S HN 0.451 nan 8.310 nan 0.000 0.507 372 V N 0.005 119.840 119.914 -0.133 0.000 3.271 372 V HA 0.386 4.506 4.120 0.000 0.000 0.327 372 V C 1.596 177.711 176.094 0.036 0.000 1.389 372 V CA 0.251 62.545 62.300 -0.010 0.000 1.156 372 V CB -0.776 31.050 31.823 0.004 0.000 1.103 372 V HN 0.656 nan 8.190 nan 0.000 0.453 373 E N 1.659 121.854 120.200 -0.008 0.000 2.442 373 E HA 0.067 4.417 4.350 0.000 0.000 0.195 373 E C 1.123 177.715 176.600 -0.014 0.000 1.030 373 E CA 0.676 57.062 56.400 -0.022 0.000 0.869 373 E CB 0.109 29.797 29.700 -0.021 0.000 0.857 373 E HN 0.726 nan 8.360 nan 0.000 0.505 374 S N 0.441 116.152 115.700 0.018 0.000 2.651 374 S HA 0.218 4.688 4.470 0.000 0.000 0.291 374 S C 1.191 175.833 174.600 0.070 0.000 1.141 374 S CA -0.216 58.001 58.200 0.028 0.000 1.027 374 S CB 1.698 64.915 63.200 0.029 0.000 1.043 374 S HN 0.223 nan 8.310 nan 0.000 0.530 375 S N 0.614 116.352 115.700 0.064 0.000 2.370 375 S HA -0.243 4.227 4.470 0.000 0.000 0.226 375 S C 1.610 176.303 174.600 0.155 0.000 1.033 375 S CA 1.404 59.672 58.200 0.114 0.000 1.011 375 S CB -0.927 62.319 63.200 0.077 0.000 0.852 375 S HN 0.895 nan 8.310 nan 0.000 0.457 376 E N 1.565 121.828 120.200 0.104 0.000 2.051 376 E HA -0.057 4.293 4.350 0.000 0.000 0.192 376 E C 2.249 178.912 176.600 0.104 0.000 0.991 376 E CA 1.164 57.621 56.400 0.095 0.000 0.799 376 E CB -0.956 28.780 29.700 0.060 0.000 0.748 376 E HN 0.640 nan 8.360 nan 0.000 0.449 377 G N 0.245 109.101 108.800 0.093 0.000 2.418 377 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 377 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 377 G C 1.352 176.314 174.900 0.103 0.000 1.158 377 G CA 0.673 45.818 45.100 0.074 0.000 0.771 377 G HN 0.361 nan 8.290 nan 0.000 0.545 378 F N 0.867 120.810 119.950 -0.012 0.000 2.102 378 F HA 0.043 4.570 4.527 0.000 0.000 0.298 378 F C 2.344 178.145 175.800 0.001 0.000 1.105 378 F CA 1.136 59.127 58.000 -0.015 0.000 1.239 378 F CB -0.466 38.523 39.000 -0.018 0.000 0.991 378 F HN 0.097 nan 8.300 nan 0.000 0.474 379 L N 0.790 122.027 121.223 0.024 0.000 2.012 379 L HA -0.255 4.085 4.340 0.000 0.000 0.210 379 L C 2.171 179.000 176.870 -0.068 0.000 1.073 379 L CA 2.492 57.304 54.840 -0.046 0.000 0.748 379 L CB -1.044 41.105 42.059 0.150 0.000 0.891 379 L HN 0.271 nan 8.230 nan 0.000 0.431 380 D N -1.054 119.399 120.400 0.089 0.000 2.123 380 D HA -0.273 4.367 4.640 0.000 0.000 0.196 380 D C 2.062 178.329 176.300 -0.056 0.000 0.992 380 D CA 1.442 55.533 54.000 0.151 0.000 0.833 380 D CB -0.001 40.892 40.800 0.156 0.000 0.954 380 D HN 0.441 nan 8.370 nan 0.000 0.455 381 E N -0.195 119.945 120.200 -0.099 0.000 2.031 381 E HA -0.115 4.235 4.350 0.000 0.000 0.193 381 E C 2.165 178.664 176.600 -0.169 0.000 0.994 381 E CA 1.292 57.638 56.400 -0.090 0.000 0.800 381 E CB -0.512 29.152 29.700 -0.060 0.000 0.752 381 E HN 0.197 nan 8.360 nan 0.000 0.447 382 V N 0.464 120.163 119.914 -0.358 0.000 2.255 382 V HA -0.222 3.898 4.120 0.000 0.000 0.247 382 V C 2.349 178.213 176.094 -0.384 0.000 1.051 382 V CA 2.071 64.158 62.300 -0.355 0.000 1.018 382 V CB -1.257 30.198 31.823 -0.613 0.000 0.641 382 V HN 0.525 nan 8.190 nan 0.000 0.445 383 G N -0.713 107.641 108.800 -0.745 0.000 2.440 383 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 383 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 383 G C 1.841 176.313 174.900 -0.712 0.000 1.154 383 G CA 1.272 45.550 45.100 -1.369 0.000 0.767 383 G HN 0.521 nan 8.290 nan 0.000 0.552 384 S N 0.142 115.617 115.700 -0.375 0.000 2.383 384 S HA -0.102 4.368 4.470 0.000 0.000 0.227 384 S C 2.350 176.932 174.600 -0.030 0.000 1.026 384 S CA 1.252 59.408 58.200 -0.074 0.000 0.981 384 S CB -0.211 62.998 63.200 0.016 0.000 0.818 384 S HN 0.515 nan 8.310 nan 0.000 0.472 385 Q N 0.659 120.439 119.800 -0.033 0.000 2.079 385 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 385 Q C 2.533 178.570 176.000 0.062 0.000 0.974 385 Q CA 1.219 57.040 55.803 0.030 0.000 0.840 385 Q CB -0.359 28.421 28.738 0.071 0.000 0.898 385 Q HN 0.588 nan 8.270 nan 0.000 0.430 386 A N 0.803 123.653 122.820 0.051 0.000 1.948 386 A HA -0.184 4.136 4.320 0.000 0.000 0.220 386 A C 1.970 179.610 177.584 0.093 0.000 1.177 386 A CA 1.269 53.382 52.037 0.128 0.000 0.636 386 A CB -0.549 18.454 19.000 0.006 0.000 0.815 386 A HN 0.301 nan 8.150 nan 0.000 0.449 387 L N -1.735 119.516 121.223 0.045 0.000 2.249 387 L HA 0.015 4.355 4.340 0.000 0.000 0.207 387 L C 2.942 179.862 176.870 0.083 0.000 1.090 387 L CA 0.799 55.683 54.840 0.072 0.000 0.802 387 L CB -0.399 41.716 42.059 0.094 0.000 0.947 387 L HN 0.421 nan 8.230 nan 0.000 0.453 388 A N -0.286 122.579 122.820 0.075 0.000 1.970 388 A HA 0.192 4.512 4.320 0.000 0.000 0.216 388 A C 1.904 179.525 177.584 0.063 0.000 1.170 388 A CA 1.433 53.515 52.037 0.074 0.000 0.645 388 A CB -0.153 18.887 19.000 0.066 0.000 0.816 388 A HN 0.356 nan 8.150 nan 0.000 0.447 389 A N -2.400 120.457 122.820 0.061 0.000 2.671 389 A HA 0.477 4.797 4.320 0.000 0.000 0.265 389 A C 1.384 179.009 177.584 0.068 0.000 1.148 389 A CA 0.901 52.966 52.037 0.047 0.000 0.977 389 A CB -0.590 18.417 19.000 0.012 0.000 1.242 389 A HN 1.762 nan 8.150 nan 0.000 0.591 390 G N 0.889 109.767 108.800 0.130 0.000 2.390 390 G HA2 -0.032 3.928 3.960 0.000 0.000 0.299 390 G HA3 -0.032 3.928 3.960 0.000 0.000 0.299 390 G C 0.284 175.340 174.900 0.260 0.000 1.002 390 G CA 1.394 46.642 45.100 0.246 0.000 0.979 390 G HN 2.069 nan 8.290 nan 0.000 0.513 391 S N -1.858 113.871 115.700 0.049 0.000 2.636 391 S HA 0.654 5.124 4.470 0.000 0.000 0.268 391 S C -1.223 173.186 174.600 -0.318 0.000 1.159 391 S CA -0.913 56.988 58.200 -0.499 0.000 0.815 391 S CB 1.983 64.999 63.200 -0.307 0.000 1.130 391 S HN 1.474 nan 8.310 nan 0.000 0.471 392 Y N 1.005 120.962 120.300 -0.572 0.000 2.350 392 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 392 Y C -0.859 174.944 175.900 -0.163 0.000 0.961 392 Y CA -0.361 57.590 58.100 -0.249 0.000 1.100 392 Y CB 2.086 40.450 38.460 -0.160 0.000 1.179 392 Y HN 0.840 nan 8.280 nan 0.000 0.454 393 T N 9.380 123.426 114.554 -0.848 0.000 2.772 393 T HA 0.362 4.712 4.350 0.000 0.000 0.288 393 T C -2.749 171.387 174.700 -0.940 0.000 0.994 393 T CA -1.370 60.316 62.100 -0.690 0.000 0.951 393 T CB 1.188 69.850 68.868 -0.342 0.000 0.933 393 T HN 0.446 nan 8.240 nan 0.000 0.447 394 P HA 0.223 nan 4.420 nan 0.000 0.272 394 P C -2.238 175.014 177.300 -0.081 0.000 1.240 394 P CA -1.465 61.450 63.100 -0.309 0.000 0.791 394 P CB 0.674 32.330 31.700 -0.073 0.000 0.978 395 P HA -0.218 nan 4.420 nan 0.000 0.214 395 P C 1.920 179.247 177.300 0.045 0.000 1.163 395 P CA 2.289 65.489 63.100 0.167 0.000 0.889 395 P CB -0.493 31.335 31.700 0.214 0.000 0.790 396 S N -1.538 114.179 115.700 0.028 0.000 2.374 396 S HA -0.209 4.261 4.470 0.000 0.000 0.227 396 S C 1.923 176.498 174.600 -0.042 0.000 1.037 396 S CA 2.234 60.432 58.200 -0.003 0.000 1.024 396 S CB -2.076 61.125 63.200 0.001 0.000 0.861 396 S HN 0.164 nan 8.310 nan 0.000 0.456 397 T N 2.121 116.634 114.554 -0.069 0.000 2.812 397 T HA 0.034 4.384 4.350 0.000 0.000 0.264 397 T C 1.959 176.584 174.700 -0.126 0.000 1.042 397 T CA 1.199 63.241 62.100 -0.097 0.000 1.140 397 T CB -0.540 68.254 68.868 -0.123 0.000 0.870 397 T HN 0.286 nan 8.240 nan 0.000 0.445 398 V N 1.916 121.731 119.914 -0.165 0.000 2.287 398 V HA -0.147 3.973 4.120 0.000 0.000 0.248 398 V C 2.504 178.470 176.094 -0.213 0.000 1.053 398 V CA 1.529 63.672 62.300 -0.261 0.000 1.027 398 V CB -0.779 30.740 31.823 -0.508 0.000 0.646 398 V HN 0.451 nan 8.190 nan 0.000 0.447 399 L N -0.662 120.476 121.223 -0.142 0.000 2.042 399 L HA -0.262 4.078 4.340 0.000 0.000 0.210 399 L C 2.687 179.507 176.870 -0.083 0.000 1.076 399 L CA 1.716 56.500 54.840 -0.094 0.000 0.749 399 L CB -0.745 41.290 42.059 -0.040 0.000 0.893 399 L HN 0.381 nan 8.230 nan 0.000 0.432 400 Q N -0.185 119.569 119.800 -0.076 0.000 2.030 400 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 400 Q C 2.311 178.268 176.000 -0.073 0.000 0.986 400 Q CA 1.787 57.551 55.803 -0.065 0.000 0.843 400 Q CB -0.166 28.536 28.738 -0.061 0.000 0.904 400 Q HN 0.582 nan 8.270 nan 0.000 0.420 401 Q N 0.078 119.824 119.800 -0.091 0.000 2.124 401 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 401 Q C 2.083 178.030 176.000 -0.089 0.000 0.977 401 Q CA 1.050 56.799 55.803 -0.090 0.000 0.850 401 Q CB -0.124 28.549 28.738 -0.108 0.000 0.901 401 Q HN 0.450 nan 8.270 nan 0.000 0.429 402 I N 1.007 121.514 120.570 -0.104 0.000 2.252 402 I HA -0.247 3.923 4.170 0.000 0.000 0.245 402 I C 1.653 177.727 176.117 -0.072 0.000 1.102 402 I CA 0.958 62.201 61.300 -0.094 0.000 1.385 402 I CB -0.223 37.710 38.000 -0.112 0.000 1.064 402 I HN 0.125 nan 8.210 nan 0.000 0.414 403 D N 1.173 121.534 120.400 -0.065 0.000 2.144 403 D HA -0.138 4.502 4.640 0.000 0.000 0.199 403 D C 2.198 178.469 176.300 -0.048 0.000 0.984 403 D CA 1.435 55.404 54.000 -0.051 0.000 0.834 403 D CB -0.084 40.690 40.800 -0.044 0.000 0.955 403 D HN 0.333 nan 8.370 nan 0.000 0.465 404 A N 0.615 123.404 122.820 -0.052 0.000 2.125 404 A HA -0.046 4.274 4.320 0.000 0.000 0.219 404 A C 1.223 178.778 177.584 -0.049 0.000 1.156 404 A CA 0.299 52.307 52.037 -0.048 0.000 0.671 404 A CB -0.163 18.807 19.000 -0.049 0.000 0.794 404 A HN 0.065 nan 8.150 nan 0.000 0.459 405 V N 0.611 120.492 119.914 -0.054 0.000 2.572 405 V HA 0.390 4.510 4.120 0.000 0.000 0.291 405 V C 0.752 176.813 176.094 -0.055 0.000 1.039 405 V CA -0.023 62.241 62.300 -0.059 0.000 1.055 405 V CB 0.535 32.318 31.823 -0.066 0.000 0.969 405 V HN 0.504 nan 8.190 nan 0.000 0.482 406 A N 3.305 126.091 122.820 -0.057 0.000 2.295 406 A HA 0.498 4.818 4.320 0.000 0.000 0.318 406 A C 0.833 178.382 177.584 -0.057 0.000 1.134 406 A CA -0.578 51.428 52.037 -0.050 0.000 0.827 406 A CB 0.491 19.465 19.000 -0.045 0.000 1.136 406 A HN 0.833 nan 8.150 nan 0.000 0.493 407 D N 1.431 121.803 120.400 -0.047 0.000 2.190 407 D HA -0.151 4.489 4.640 0.000 0.000 0.200 407 D C 2.013 178.280 176.300 -0.056 0.000 0.992 407 D CA 2.099 56.071 54.000 -0.047 0.000 0.854 407 D CB -0.172 40.607 40.800 -0.034 0.000 0.936 407 D HN 0.634 nan 8.370 nan 0.000 0.462 408 A N 0.842 123.630 122.820 -0.052 0.000 1.933 408 A HA -0.184 4.136 4.320 0.000 0.000 0.218 408 A C 1.730 179.268 177.584 -0.077 0.000 1.175 408 A CA 1.576 53.580 52.037 -0.054 0.000 0.628 408 A CB -0.306 18.668 19.000 -0.043 0.000 0.814 408 A HN 0.044 nan 8.150 nan 0.000 0.444 409 D N -0.201 120.145 120.400 -0.090 0.000 2.144 409 D HA -0.086 4.554 4.640 0.000 0.000 0.200 409 D C 2.091 178.278 176.300 -0.188 0.000 0.978 409 D CA 1.360 55.284 54.000 -0.126 0.000 0.833 409 D CB -0.419 40.311 40.800 -0.116 0.000 0.961 409 D HN 0.247 nan 8.370 nan 0.000 0.470 410 V N 1.397 121.215 119.914 -0.162 0.000 2.261 410 V HA -0.212 3.908 4.120 0.000 0.000 0.246 410 V C 2.578 178.565 176.094 -0.178 0.000 1.047 410 V CA 1.136 63.322 62.300 -0.191 0.000 1.015 410 V CB -0.436 31.317 31.823 -0.116 0.000 0.642 410 V HN 0.155 nan 8.190 nan 0.000 0.446 411 I N 0.495 120.999 120.570 -0.110 0.000 2.264 411 I HA -0.303 3.867 4.170 0.000 0.000 0.248 411 I C 2.258 178.324 176.117 -0.085 0.000 1.111 411 I CA 2.029 63.284 61.300 -0.075 0.000 1.382 411 I CB -0.621 37.350 38.000 -0.049 0.000 1.060 411 I HN 0.428 nan 8.210 nan 0.000 0.418 412 N N 0.447 119.078 118.700 -0.114 0.000 2.216 412 N HA -0.111 4.629 4.740 0.000 0.000 0.183 412 N C 2.018 177.430 175.510 -0.163 0.000 1.017 412 N CA 0.973 53.960 53.050 -0.106 0.000 0.861 412 N CB -0.104 38.324 38.487 -0.098 0.000 0.986 412 N HN 0.324 nan 8.380 nan 0.000 0.428 413 A N 1.336 123.942 122.820 -0.357 0.000 1.902 413 A HA -0.056 4.264 4.320 0.000 0.000 0.217 413 A C 2.312 179.704 177.584 -0.320 0.000 1.181 413 A CA 1.712 53.309 52.037 -0.734 0.000 0.623 413 A CB -0.792 17.342 19.000 -1.444 0.000 0.818 413 A HN 0.351 nan 8.150 nan 0.000 0.443 414 A N -0.143 122.568 122.820 -0.182 0.000 1.933 414 A HA -0.164 4.156 4.320 0.000 0.000 0.218 414 A C 2.090 179.787 177.584 0.188 0.000 1.175 414 A CA 1.795 53.870 52.037 0.064 0.000 0.628 414 A CB -0.393 18.632 19.000 0.041 0.000 0.814 414 A HN 0.585 nan 8.150 nan 0.000 0.444 415 K N -0.345 120.108 120.400 0.087 0.000 2.103 415 K HA -0.111 4.209 4.320 0.000 0.000 0.204 415 K C 2.147 178.825 176.600 0.130 0.000 1.052 415 K CA 1.381 57.724 56.287 0.093 0.000 0.945 415 K CB -0.144 32.378 32.500 0.036 0.000 0.722 415 K HN 0.491 nan 8.250 nan 0.000 0.443 416 K N 0.791 121.279 120.400 0.147 0.000 2.063 416 K HA -0.198 4.122 4.320 0.000 0.000 0.208 416 K C 2.035 178.784 176.600 0.248 0.000 1.048 416 K CA 1.361 57.761 56.287 0.187 0.000 0.928 416 K CB -0.176 32.483 32.500 0.266 0.000 0.713 416 K HN 0.056 nan 8.250 nan 0.000 0.442 417 F N 1.103 121.203 119.950 0.249 0.000 2.075 417 F HA -0.198 4.329 4.527 0.000 0.000 0.297 417 F C 1.802 177.761 175.800 0.265 0.000 1.113 417 F CA 1.407 59.590 58.000 0.305 0.000 1.218 417 F CB -0.606 38.676 39.000 0.470 0.000 0.984 417 F HN -0.201 nan 8.300 nan 0.000 0.472 418 V N 0.564 120.560 119.914 0.138 0.000 2.287 418 V HA -0.328 3.792 4.120 0.000 0.000 0.248 418 V C 2.615 178.692 176.094 -0.029 0.000 1.053 418 V CA 2.348 64.661 62.300 0.022 0.000 1.027 418 V CB -1.272 30.608 31.823 0.095 0.000 0.646 418 V HN 0.625 nan 8.190 nan 0.000 0.447 419 S N -0.149 115.554 115.700 0.006 0.000 2.528 419 S HA 0.170 4.640 4.470 0.000 0.000 0.219 419 S C 1.187 175.774 174.600 -0.022 0.000 0.985 419 S CA 0.380 58.579 58.200 -0.001 0.000 0.914 419 S CB -0.287 62.924 63.200 0.017 0.000 0.776 419 S HN 0.571 nan 8.310 nan 0.000 0.526 420 G N 1.266 110.039 108.800 -0.045 0.000 2.527 420 G HA2 0.376 4.336 3.960 0.000 0.000 0.248 420 G HA3 0.376 4.336 3.960 0.000 0.000 0.248 420 G C -0.444 174.410 174.900 -0.077 0.000 1.231 420 G CA -0.894 44.169 45.100 -0.061 0.000 0.838 420 G HN 0.473 nan 8.290 nan 0.000 0.570 421 R N 0.945 121.427 120.500 -0.030 0.000 2.489 421 R HA 0.106 4.446 4.340 0.000 0.000 0.287 421 R C 0.112 176.441 176.300 0.048 0.000 1.053 421 R CA -0.158 55.954 56.100 0.019 0.000 1.036 421 R CB 0.349 30.704 30.300 0.092 0.000 0.966 421 R HN 0.279 nan 8.270 nan 0.000 0.432 422 K N 1.819 122.201 120.400 -0.030 0.000 2.090 422 K HA 0.289 4.609 4.320 0.000 0.000 0.250 422 K C -0.496 176.072 176.600 -0.053 0.000 1.004 422 K CA -0.452 55.802 56.287 -0.055 0.000 0.919 422 K CB 1.781 34.178 32.500 -0.171 0.000 1.045 422 K HN 0.496 nan 8.250 nan 0.000 0.471 423 S N 0.855 116.514 115.700 -0.068 0.000 2.538 423 S HA 0.625 5.095 4.470 0.000 0.000 0.288 423 S C -0.821 173.679 174.600 -0.167 0.000 1.108 423 S CA -0.753 57.360 58.200 -0.146 0.000 0.971 423 S CB 1.587 64.689 63.200 -0.163 0.000 1.041 423 S HN 0.599 nan 8.310 nan 0.000 0.483 424 M N 2.631 122.127 119.600 -0.174 0.000 2.470 424 M HA 0.781 5.261 4.480 0.000 0.000 0.285 424 M C -2.145 174.055 176.300 -0.168 0.000 1.213 424 M CA -0.489 54.694 55.300 -0.196 0.000 0.901 424 M CB 1.906 34.390 32.600 -0.194 0.000 1.718 424 M HN 0.776 nan 8.290 nan 0.000 0.469 425 A N 2.497 125.202 122.820 -0.192 0.000 2.488 425 A HA 0.991 5.311 4.320 0.000 0.000 0.298 425 A C -1.785 175.691 177.584 -0.179 0.000 1.044 425 A CA -0.228 51.720 52.037 -0.149 0.000 0.693 425 A CB 1.710 20.645 19.000 -0.108 0.000 1.272 425 A HN 1.238 nan 8.150 nan 0.000 0.402 426 A N 0.890 123.624 122.820 -0.143 0.000 2.549 426 A HA 0.926 5.246 4.320 0.000 0.000 0.297 426 A C -0.443 177.081 177.584 -0.101 0.000 1.061 426 A CA 0.127 52.078 52.037 -0.143 0.000 0.690 426 A CB 1.414 20.313 19.000 -0.168 0.000 1.287 426 A HN 2.342 nan 8.150 nan 0.000 0.402 427 S N 0.366 116.018 115.700 -0.080 0.000 2.540 427 S HA 0.961 5.431 4.470 0.000 0.000 0.275 427 S C -0.016 174.542 174.600 -0.070 0.000 1.123 427 S CA 0.168 58.314 58.200 -0.090 0.000 0.907 427 S CB 1.343 64.463 63.200 -0.132 0.000 1.081 427 S HN 2.830 nan 8.310 nan 0.000 0.476 428 G N 1.902 110.653 108.800 -0.082 0.000 2.278 428 G HA2 0.060 4.020 3.960 0.000 0.000 0.265 428 G HA3 0.060 4.020 3.960 0.000 0.000 0.265 428 G C -1.556 173.307 174.900 -0.063 0.000 1.329 428 G CA -0.810 44.255 45.100 -0.058 0.000 1.017 428 G HN 0.909 nan 8.290 nan 0.000 0.472 429 N N 1.273 119.940 118.700 -0.056 0.000 2.439 429 N HA 0.325 5.065 4.740 0.000 0.000 0.243 429 N C 1.275 176.738 175.510 -0.078 0.000 1.088 429 N CA -0.346 52.664 53.050 -0.067 0.000 0.940 429 N CB 0.227 38.672 38.487 -0.070 0.000 1.180 429 N HN 0.472 nan 8.380 nan 0.000 0.505 430 L N 2.162 123.336 121.223 -0.082 0.000 2.645 430 L HA 0.188 4.528 4.340 0.000 0.000 0.235 430 L C 2.117 178.941 176.870 -0.077 0.000 1.150 430 L CA -0.117 54.666 54.840 -0.096 0.000 0.911 430 L CB -0.277 41.704 42.059 -0.131 0.000 1.077 430 L HN 0.504 nan 8.230 nan 0.000 0.438 431 G N -0.440 108.313 108.800 -0.079 0.000 2.507 431 G HA2 -0.260 3.700 3.960 0.000 0.000 0.221 431 G HA3 -0.260 3.700 3.960 0.000 0.000 0.221 431 G C 1.105 176.070 174.900 0.109 0.000 1.119 431 G CA 0.748 45.821 45.100 -0.046 0.000 0.751 431 G HN 0.602 nan 8.290 nan 0.000 0.574 432 H N -0.892 118.151 119.070 -0.045 0.000 2.512 432 H HA 0.224 4.780 4.556 0.000 0.000 0.276 432 H C -0.155 175.132 175.328 -0.068 0.000 1.126 432 H CA -0.497 55.526 56.048 -0.041 0.000 1.060 432 H CB 0.747 30.492 29.762 -0.028 0.000 1.646 432 H HN 0.103 nan 8.280 nan 0.000 0.571 433 T N 4.812 119.363 114.554 -0.005 0.000 2.738 433 T HA 0.146 4.496 4.350 0.000 0.000 0.298 433 T C -2.190 172.397 174.700 -0.189 0.000 0.962 433 T CA -1.394 60.645 62.100 -0.101 0.000 0.972 433 T CB 1.419 70.197 68.868 -0.151 0.000 0.928 433 T HN 0.225 nan 8.240 nan 0.000 0.474 434 P HA 0.187 nan 4.420 nan 0.000 0.269 434 P C -0.586 176.608 177.300 -0.177 0.000 1.215 434 P CA -0.376 62.674 63.100 -0.084 0.000 0.780 434 P CB 0.608 32.304 31.700 -0.006 0.000 0.898 435 F N 0.415 120.346 119.950 -0.032 0.000 2.370 435 F HA 0.224 4.751 4.527 0.000 0.000 0.319 435 F C 2.336 178.100 175.800 -0.061 0.000 1.129 435 F CA -0.390 57.581 58.000 -0.047 0.000 1.109 435 F CB 0.069 39.047 39.000 -0.037 0.000 1.262 435 F HN 0.213 nan 8.300 nan 0.000 0.534 436 I N 0.698 121.337 120.570 0.115 0.000 2.194 436 I HA -0.302 3.868 4.170 0.000 0.000 0.246 436 I C 1.664 177.799 176.117 0.029 0.000 1.093 436 I CA 1.636 62.938 61.300 0.005 0.000 1.355 436 I CB -0.434 37.544 38.000 -0.037 0.000 1.046 436 I HN 0.618 nan 8.210 nan 0.000 0.413 437 D N 0.384 120.822 120.400 0.064 0.000 2.348 437 D HA -0.126 4.514 4.640 0.000 0.000 0.248 437 D C 1.017 177.351 176.300 0.057 0.000 1.142 437 D CA 0.574 54.598 54.000 0.039 0.000 0.904 437 D CB -0.408 40.394 40.800 0.004 0.000 0.901 437 D HN 0.466 nan 8.370 nan 0.000 0.523 438 E N -0.505 119.746 120.200 0.085 0.000 2.601 438 E HA 0.232 4.582 4.350 0.000 0.000 0.219 438 E C 0.435 177.085 176.600 0.084 0.000 0.964 438 E CA -0.273 56.178 56.400 0.085 0.000 1.050 438 E CB 0.943 30.714 29.700 0.118 0.000 1.068 438 E HN 0.275 nan 8.360 nan 0.000 0.496 439 L N 0.000 121.275 121.223 0.086 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.925 54.840 0.141 0.000 0.813 439 L CB 0.000 42.069 42.059 0.017 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502