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 2f2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSLTKRCIA EFIGTFILVF FGAGSAAVTL MIASGGTSPN PFNIGIGLLG DATA SEQUENCE GLGDWVAIGL AFGFAIAASI YALGNISGCH INPAVTIGLW SVKKFPGREV DATA SEQUENCE VPYIIAQLLG AAFGSFIFLQ CAGIGAATVG GLGATAPFPG ISYWQAMLAE DATA SEQUENCE VVGTFLLMIT IMGIAVDERA PKGFAGIIIG LTVAGIITTL GNISGSSLNP DATA SEQUENCE ARTFGPYLND MIFAGTDLWN YYSIYVIGPI VGAVLAALTY QYLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 V N 3.258 123.202 119.914 0.050 0.000 2.583 2 V HA 0.311 4.438 4.120 0.011 0.000 0.287 2 V C 1.048 177.174 176.094 0.054 0.000 1.051 2 V CA -0.389 61.940 62.300 0.049 0.000 1.010 2 V CB 1.235 33.092 31.823 0.055 0.000 0.988 2 V HN 0.580 nan 8.190 nan 0.000 0.478 3 S N 4.519 120.245 115.700 0.042 0.000 2.569 3 S HA 0.081 4.558 4.470 0.011 0.000 0.274 3 S C 0.914 175.552 174.600 0.063 0.000 1.353 3 S CA -0.291 57.934 58.200 0.042 0.000 1.023 3 S CB 0.535 63.752 63.200 0.027 0.000 0.876 3 S HN 0.628 nan 8.310 nan 0.000 0.540 4 L N 2.339 123.603 121.223 0.068 0.000 2.131 4 L HA -0.006 4.340 4.340 0.011 0.000 0.210 4 L C 2.476 179.399 176.870 0.089 0.000 1.092 4 L CA 2.179 57.084 54.840 0.108 0.000 0.759 4 L CB -1.594 40.518 42.059 0.089 0.000 0.903 4 L HN 0.985 nan 8.230 nan 0.000 0.435 5 T N -0.413 114.170 114.554 0.048 0.000 2.708 5 T HA -0.207 4.149 4.350 0.011 0.000 0.266 5 T C 1.890 176.597 174.700 0.012 0.000 1.037 5 T CA 1.856 63.970 62.100 0.022 0.000 1.146 5 T CB -0.126 68.746 68.868 0.005 0.000 0.865 5 T HN 0.350 nan 8.240 nan 0.000 0.435 6 K N 0.508 120.918 120.400 0.017 0.000 2.148 6 K HA 0.047 4.374 4.320 0.011 0.000 0.204 6 K C 2.605 179.211 176.600 0.010 0.000 1.050 6 K CA 0.807 57.099 56.287 0.009 0.000 0.942 6 K CB -0.063 32.445 32.500 0.014 0.000 0.724 6 K HN 0.207 nan 8.250 nan 0.000 0.446 7 R N 0.049 120.570 120.500 0.035 0.000 2.092 7 R HA -0.058 4.288 4.340 0.011 0.000 0.231 7 R C 2.355 178.589 176.300 -0.110 0.000 1.119 7 R CA 1.087 57.198 56.100 0.018 0.000 0.970 7 R CB -0.327 30.071 30.300 0.164 0.000 0.864 7 R HN 0.229 nan 8.270 nan 0.000 0.440 8 C N 0.372 119.643 119.300 -0.049 0.000 2.457 8 C HA 0.021 4.487 4.460 0.011 0.000 0.278 8 C C 2.507 177.476 174.990 -0.035 0.000 1.309 8 C CA 0.299 59.265 59.018 -0.086 0.000 1.735 8 C CB -0.616 27.134 27.740 0.018 0.000 1.992 8 C HN 0.427 nan 8.230 nan 0.000 0.493 9 I N 1.363 121.920 120.570 -0.022 0.000 2.226 9 I HA -0.202 3.975 4.170 0.011 0.000 0.245 9 I C 2.742 178.894 176.117 0.059 0.000 1.100 9 I CA 1.573 62.869 61.300 -0.007 0.000 1.374 9 I CB -0.510 37.464 38.000 -0.044 0.000 1.057 9 I HN 0.275 nan 8.210 nan 0.000 0.413 10 A N 0.344 123.167 122.820 0.005 0.000 1.902 10 A HA -0.187 4.139 4.320 0.011 0.000 0.217 10 A C 2.233 179.816 177.584 -0.002 0.000 1.181 10 A CA 1.421 53.462 52.037 0.007 0.000 0.623 10 A CB -0.397 18.589 19.000 -0.023 0.000 0.818 10 A HN 0.320 nan 8.150 nan 0.000 0.443 11 E N -0.977 119.161 120.200 -0.103 0.000 2.110 11 E HA -0.165 4.192 4.350 0.011 0.000 0.193 11 E C 1.715 178.343 176.600 0.045 0.000 0.988 11 E CA 1.029 57.347 56.400 -0.136 0.000 0.804 11 E CB -0.438 29.020 29.700 -0.403 0.000 0.745 11 E HN 0.714 nan 8.360 nan 0.000 0.458 12 F N 1.390 121.325 119.950 -0.026 0.000 2.102 12 F HA -0.144 4.389 4.527 0.010 0.000 0.298 12 F C 2.195 178.082 175.800 0.145 0.000 1.105 12 F CA 1.202 59.245 58.000 0.072 0.000 1.239 12 F CB -0.253 38.777 39.000 0.051 0.000 0.991 12 F HN -0.114 nan 8.300 nan 0.000 0.474 13 I N 0.267 121.054 120.570 0.362 0.000 2.179 13 I HA -0.245 3.931 4.170 0.011 0.000 0.242 13 I C 2.756 178.980 176.117 0.178 0.000 1.088 13 I CA 1.490 62.929 61.300 0.233 0.000 1.357 13 I CB -1.342 36.750 38.000 0.154 0.000 1.051 13 I HN 0.331 nan 8.210 nan 0.000 0.409 14 G N 0.159 109.037 108.800 0.129 0.000 2.418 14 G HA2 -0.216 3.751 3.960 0.011 0.000 0.217 14 G HA3 -0.216 3.751 3.960 0.011 0.000 0.217 14 G C 1.641 176.624 174.900 0.137 0.000 1.158 14 G CA 1.431 46.602 45.100 0.119 0.000 0.771 14 G HN 0.320 nan 8.290 nan 0.000 0.545 15 T N 0.616 115.231 114.554 0.101 0.000 2.904 15 T HA -0.032 4.324 4.350 0.011 0.000 0.267 15 T C 1.891 176.655 174.700 0.106 0.000 1.059 15 T CA 0.767 62.922 62.100 0.091 0.000 1.137 15 T CB -0.205 68.694 68.868 0.051 0.000 0.879 15 T HN 0.247 nan 8.240 nan 0.000 0.467 16 F N 2.011 121.912 119.950 -0.081 0.000 2.102 16 F HA -0.025 4.508 4.527 0.011 0.000 0.298 16 F C 1.869 177.714 175.800 0.074 0.000 1.105 16 F CA 0.878 58.842 58.000 -0.060 0.000 1.239 16 F CB -0.521 38.411 39.000 -0.112 0.000 0.991 16 F HN 0.064 nan 8.300 nan 0.000 0.474 17 I N -0.027 120.835 120.570 0.488 0.000 2.179 17 I HA -0.302 3.875 4.170 0.011 0.000 0.242 17 I C 2.565 178.901 176.117 0.365 0.000 1.088 17 I CA 1.469 63.069 61.300 0.501 0.000 1.357 17 I CB -0.606 37.623 38.000 0.381 0.000 1.051 17 I HN 0.274 nan 8.210 nan 0.000 0.409 18 L N 0.316 121.672 121.223 0.222 0.000 2.013 18 L HA -0.245 4.102 4.340 0.011 0.000 0.212 18 L C 2.474 179.363 176.870 0.032 0.000 1.073 18 L CA 1.619 56.557 54.840 0.163 0.000 0.753 18 L CB -0.115 42.055 42.059 0.186 0.000 0.890 18 L HN 0.005 nan 8.230 nan 0.000 0.432 19 V N -0.784 119.130 119.914 0.000 0.000 2.407 19 V HA -0.267 3.859 4.120 0.011 0.000 0.245 19 V C 2.155 178.062 176.094 -0.311 0.000 1.041 19 V CA 1.802 64.026 62.300 -0.127 0.000 1.040 19 V CB -0.712 31.054 31.823 -0.095 0.000 0.671 19 V HN 0.491 nan 8.190 nan 0.000 0.455 20 F N 0.733 120.399 119.950 -0.474 0.000 2.069 20 F HA -0.211 4.323 4.527 0.011 0.000 0.298 20 F C 2.016 177.367 175.800 -0.748 0.000 1.113 20 F CA 1.956 59.568 58.000 -0.646 0.000 1.214 20 F CB -0.379 38.174 39.000 -0.745 0.000 0.978 20 F HN 0.128 nan 8.300 nan 0.000 0.474 21 F N 0.065 119.996 119.950 -0.032 0.000 2.149 21 F HA 0.131 4.665 4.527 0.012 0.000 0.294 21 F C 2.630 178.113 175.800 -0.527 0.000 1.095 21 F CA 1.201 59.107 58.000 -0.157 0.000 1.276 21 F CB -1.377 37.639 39.000 0.027 0.000 1.023 21 F HN 0.019 nan 8.300 nan 0.000 0.480 22 G N -0.293 108.102 108.800 -0.674 0.000 2.464 22 G HA2 -0.144 3.823 3.960 0.011 0.000 0.214 22 G HA3 -0.144 3.823 3.960 0.011 0.000 0.214 22 G C 1.881 175.959 174.900 -1.370 0.000 1.218 22 G CA 0.835 44.852 45.100 -1.806 0.000 0.794 22 G HN 0.403 nan 8.290 nan 0.000 0.542 23 A N 0.722 123.014 122.820 -0.880 0.000 2.019 23 A HA 0.168 4.494 4.320 0.011 0.000 0.219 23 A C 2.635 179.846 177.584 -0.621 0.000 1.164 23 A CA 2.029 53.834 52.037 -0.387 0.000 0.644 23 A CB -0.937 17.924 19.000 -0.233 0.000 0.805 23 A HN 0.558 nan 8.150 nan 0.000 0.449 24 G N 0.162 108.337 108.800 -1.041 0.000 2.422 24 G HA2 -0.204 3.762 3.960 0.011 0.000 0.218 24 G HA3 -0.204 3.762 3.960 0.011 0.000 0.218 24 G C 1.964 176.371 174.900 -0.821 0.000 1.146 24 G CA 1.688 45.742 45.100 -1.743 0.000 0.769 24 G HN 0.854 nan 8.290 nan 0.000 0.547 25 S N 1.139 116.534 115.700 -0.508 0.000 2.399 25 S HA 0.148 4.624 4.470 0.011 0.000 0.231 25 S C 2.565 177.047 174.600 -0.196 0.000 1.022 25 S CA 1.470 59.523 58.200 -0.245 0.000 0.983 25 S CB -0.385 62.717 63.200 -0.164 0.000 0.803 25 S HN 0.563 nan 8.310 nan 0.000 0.480 26 A N 2.058 124.757 122.820 -0.203 0.000 1.898 26 A HA 0.390 4.717 4.320 0.011 0.000 0.216 26 A C 2.554 180.045 177.584 -0.155 0.000 1.181 26 A CA 1.567 53.512 52.037 -0.153 0.000 0.620 26 A CB -1.458 17.509 19.000 -0.055 0.000 0.819 26 A HN 0.860 nan 8.150 nan 0.000 0.442 27 A N -0.475 122.240 122.820 -0.175 0.000 1.902 27 A HA -0.010 4.317 4.320 0.011 0.000 0.217 27 A C 2.213 179.762 177.584 -0.058 0.000 1.181 27 A CA 1.782 53.759 52.037 -0.101 0.000 0.623 27 A CB -0.949 18.014 19.000 -0.061 0.000 0.818 27 A HN 0.381 nan 8.150 nan 0.000 0.443 28 V N -0.091 119.794 119.914 -0.048 0.000 2.343 28 V HA -0.242 3.885 4.120 0.011 0.000 0.247 28 V C 2.746 178.803 176.094 -0.062 0.000 1.051 28 V CA 2.474 64.760 62.300 -0.022 0.000 1.036 28 V CB -1.302 30.522 31.823 0.002 0.000 0.654 28 V HN 0.625 nan 8.190 nan 0.000 0.451 29 T N 0.501 114.995 114.554 -0.100 0.000 2.684 29 T HA -0.180 4.177 4.350 0.011 0.000 0.267 29 T C 1.871 176.504 174.700 -0.112 0.000 1.036 29 T CA 1.664 63.690 62.100 -0.123 0.000 1.148 29 T CB -0.329 68.422 68.868 -0.195 0.000 0.863 29 T HN 0.316 nan 8.240 nan 0.000 0.436 30 L N -0.024 121.133 121.223 -0.111 0.000 2.141 30 L HA -0.028 4.319 4.340 0.011 0.000 0.209 30 L C 2.653 179.481 176.870 -0.069 0.000 1.094 30 L CA 1.104 55.889 54.840 -0.092 0.000 0.763 30 L CB -0.503 41.503 42.059 -0.089 0.000 0.908 30 L HN 0.315 nan 8.230 nan 0.000 0.437 31 M N -0.137 119.426 119.600 -0.061 0.000 2.132 31 M HA -0.165 4.321 4.480 0.011 0.000 0.263 31 M C 2.226 178.496 176.300 -0.049 0.000 1.065 31 M CA 1.738 57.007 55.300 -0.052 0.000 1.122 31 M CB -0.305 32.266 32.600 -0.048 0.000 1.365 31 M HN 0.304 nan 8.290 nan 0.000 0.411 32 I N -2.745 117.795 120.570 -0.050 0.000 3.251 32 I HA 0.117 4.294 4.170 0.011 0.000 0.277 32 I C 1.949 178.040 176.117 -0.044 0.000 1.268 32 I CA 0.776 62.049 61.300 -0.044 0.000 1.449 32 I CB -0.390 37.585 38.000 -0.042 0.000 1.083 32 I HN 0.060 nan 8.210 nan 0.000 0.464 33 A N 0.610 123.399 122.820 -0.052 0.000 2.220 33 A HA 0.190 4.517 4.320 0.011 0.000 0.211 33 A C 1.376 178.936 177.584 -0.040 0.000 1.176 33 A CA 0.056 52.064 52.037 -0.048 0.000 0.834 33 A CB -0.231 18.732 19.000 -0.061 0.000 0.868 33 A HN 0.399 nan 8.150 nan 0.000 0.488 34 S N -0.231 115.444 115.700 -0.041 0.000 2.575 34 S HA 0.367 4.843 4.470 0.011 0.000 0.295 34 S C 1.419 176.002 174.600 -0.028 0.000 1.267 34 S CA 1.215 59.394 58.200 -0.036 0.000 1.074 34 S CB 0.010 63.188 63.200 -0.037 0.000 0.829 34 S HN 1.781 nan 8.310 nan 0.000 0.497 35 G N 3.235 112.021 108.800 -0.023 0.000 2.232 35 G HA2 -0.158 3.809 3.960 0.011 0.000 0.226 35 G HA3 -0.158 3.809 3.960 0.011 0.000 0.226 35 G C 0.514 175.406 174.900 -0.014 0.000 0.996 35 G CA 0.047 45.137 45.100 -0.018 0.000 0.626 35 G HN 1.251 nan 8.290 nan 0.000 0.509 36 G N -0.325 108.465 108.800 -0.016 0.000 2.572 36 G HA2 0.526 4.493 3.960 0.011 0.000 0.261 36 G HA3 0.526 4.493 3.960 0.011 0.000 0.261 36 G C -0.099 174.798 174.900 -0.005 0.000 1.197 36 G CA 0.734 45.827 45.100 -0.011 0.000 0.870 36 G HN 0.587 nan 8.290 nan 0.000 0.548 37 T N 0.291 114.845 114.554 -0.000 0.000 2.749 37 T HA 0.443 4.799 4.350 0.011 0.000 0.287 37 T C 0.364 175.072 174.700 0.013 0.000 0.970 37 T CA -0.206 61.898 62.100 0.006 0.000 0.980 37 T CB 1.304 70.177 68.868 0.008 0.000 0.924 37 T HN 0.555 nan 8.240 nan 0.000 0.456 38 S N 3.611 119.323 115.700 0.019 0.000 2.562 38 S HA 0.333 4.810 4.470 0.011 0.000 0.275 38 S C -0.774 173.851 174.600 0.041 0.000 1.281 38 S CA -1.670 56.548 58.200 0.031 0.000 1.045 38 S CB 0.703 63.926 63.200 0.039 0.000 0.962 38 S HN 0.546 nan 8.310 nan 0.000 0.503 39 P HA 0.007 nan 4.420 nan 0.000 0.221 39 P C -0.252 177.086 177.300 0.064 0.000 1.150 39 P CA 0.849 63.980 63.100 0.052 0.000 0.800 39 P CB -0.181 31.552 31.700 0.055 0.000 0.787 40 N N -2.566 116.186 118.700 0.085 0.000 2.961 40 N HA 0.135 4.882 4.740 0.011 0.000 0.245 40 N C -2.936 172.652 175.510 0.131 0.000 1.404 40 N CA -1.463 51.648 53.050 0.102 0.000 0.880 40 N CB 1.211 39.767 38.487 0.115 0.000 1.461 40 N HN -0.389 nan 8.380 nan 0.000 0.510 41 P HA -0.050 nan 4.420 nan 0.000 0.217 41 P C 1.090 178.529 177.300 0.230 0.000 1.148 41 P CA 1.116 64.303 63.100 0.146 0.000 0.828 41 P CB -0.046 31.729 31.700 0.125 0.000 0.783 42 F N -0.299 119.710 119.950 0.100 0.000 2.216 42 F HA -0.093 4.441 4.527 0.011 0.000 0.300 42 F C 0.896 176.824 175.800 0.213 0.000 1.085 42 F CA 0.413 58.503 58.000 0.151 0.000 1.326 42 F CB -0.133 38.933 39.000 0.110 0.000 1.027 42 F HN -0.161 nan 8.300 nan 0.000 0.497 43 N N 1.233 120.044 118.700 0.183 0.000 2.469 43 N HA 0.140 4.887 4.740 0.011 0.000 0.239 43 N C 0.906 176.468 175.510 0.087 0.000 1.053 43 N CA -0.222 52.890 53.050 0.104 0.000 0.937 43 N CB 0.467 39.021 38.487 0.111 0.000 1.163 43 N HN 0.396 nan 8.380 nan 0.000 0.509 44 I N 0.646 121.271 120.570 0.092 0.000 3.793 44 I HA 0.459 4.636 4.170 0.011 0.000 0.315 44 I C 1.079 177.195 176.117 -0.003 0.000 1.275 44 I CA 0.205 61.523 61.300 0.030 0.000 1.214 44 I CB 0.258 38.237 38.000 -0.035 0.000 1.018 44 I HN 0.666 nan 8.210 nan 0.000 0.439 45 G N 1.822 110.619 108.800 -0.003 0.000 3.006 45 G HA2 -0.051 3.916 3.960 0.011 0.000 0.195 45 G HA3 -0.051 3.916 3.960 0.011 0.000 0.195 45 G C 0.078 174.921 174.900 -0.095 0.000 1.034 45 G CA -0.346 44.728 45.100 -0.045 0.000 0.807 45 G HN 0.258 nan 8.290 nan 0.000 0.469 46 I N 2.432 122.922 120.570 -0.134 0.000 2.379 46 I HA 0.438 4.614 4.170 0.011 0.000 0.290 46 I C 1.523 177.476 176.117 -0.274 0.000 1.063 46 I CA 1.452 62.545 61.300 -0.346 0.000 1.351 46 I CB 0.822 38.422 38.000 -0.666 0.000 1.410 46 I HN 0.881 nan 8.210 nan 0.000 0.505 47 G N 4.623 113.284 108.800 -0.231 0.000 2.218 47 G HA2 -0.256 3.711 3.960 0.011 0.000 0.216 47 G HA3 -0.256 3.711 3.960 0.011 0.000 0.216 47 G C 0.714 175.596 174.900 -0.030 0.000 0.994 47 G CA 0.208 45.254 45.100 -0.090 0.000 0.637 47 G HN 0.587 nan 8.290 nan 0.000 0.505 48 L N 0.224 121.421 121.223 -0.042 0.000 2.046 48 L HA 0.227 4.574 4.340 0.011 0.000 0.208 48 L C 2.589 179.449 176.870 -0.018 0.000 1.077 48 L CA 2.090 56.920 54.840 -0.017 0.000 0.747 48 L CB -0.153 41.893 42.059 -0.022 0.000 0.896 48 L HN 0.402 nan 8.230 nan 0.000 0.432 49 L N -1.758 119.444 121.223 -0.035 0.000 2.408 49 L HA 0.173 4.520 4.340 0.011 0.000 0.215 49 L C 1.899 178.755 176.870 -0.023 0.000 1.081 49 L CA 0.698 55.522 54.840 -0.027 0.000 0.840 49 L CB -0.204 41.834 42.059 -0.035 0.000 1.002 49 L HN 0.291 nan 8.230 nan 0.000 0.468 50 G N -0.997 107.782 108.800 -0.035 0.000 3.441 50 G HA2 0.435 4.402 3.960 0.011 0.000 0.263 50 G HA3 0.435 4.402 3.960 0.011 0.000 0.263 50 G C 0.861 175.759 174.900 -0.003 0.000 1.014 50 G CA 0.373 45.460 45.100 -0.021 0.000 0.833 50 G HN 0.384 nan 8.290 nan 0.000 0.514 51 G N 0.680 109.483 108.800 0.005 0.000 2.582 51 G HA2 -0.299 3.668 3.960 0.011 0.000 0.288 51 G HA3 -0.299 3.668 3.960 0.011 0.000 0.288 51 G C 0.976 175.923 174.900 0.079 0.000 1.247 51 G CA 0.346 45.472 45.100 0.044 0.000 0.972 51 G HN 0.788 nan 8.290 nan 0.000 0.557 52 L N 2.303 123.596 121.223 0.116 0.000 2.456 52 L HA 0.255 4.602 4.340 0.011 0.000 0.224 52 L C 2.909 179.861 176.870 0.137 0.000 1.148 52 L CA 2.777 57.725 54.840 0.180 0.000 0.825 52 L CB -0.800 41.334 42.059 0.125 0.000 0.937 52 L HN 0.931 nan 8.230 nan 0.000 0.450 53 G N -1.186 107.657 108.800 0.070 0.000 2.432 53 G HA2 -0.270 3.696 3.960 0.011 0.000 0.219 53 G HA3 -0.270 3.696 3.960 0.011 0.000 0.219 53 G C 1.287 176.198 174.900 0.018 0.000 1.135 53 G CA 0.806 45.933 45.100 0.044 0.000 0.767 53 G HN 0.361 nan 8.290 nan 0.000 0.550 54 D N -0.051 120.328 120.400 -0.035 0.000 2.144 54 D HA -0.075 4.571 4.640 0.011 0.000 0.200 54 D C 2.062 178.265 176.300 -0.162 0.000 0.978 54 D CA 0.592 54.503 54.000 -0.149 0.000 0.833 54 D CB -0.271 40.358 40.800 -0.286 0.000 0.961 54 D HN 0.594 nan 8.370 nan 0.000 0.470 55 W N 0.527 121.808 121.300 -0.031 0.000 2.388 55 W HA -0.070 4.597 4.660 0.011 0.000 0.294 55 W C 2.395 178.891 176.519 -0.038 0.000 1.212 55 W CA 0.217 57.535 57.345 -0.045 0.000 1.271 55 W CB -0.356 29.059 29.460 -0.076 0.000 1.126 55 W HN -0.187 nan 8.180 nan 0.000 0.535 56 V N 0.527 120.556 119.914 0.193 0.000 2.667 56 V HA -0.167 3.960 4.120 0.011 0.000 0.252 56 V C 2.068 178.189 176.094 0.045 0.000 1.065 56 V CA 1.987 64.344 62.300 0.096 0.000 1.083 56 V CB -0.645 31.214 31.823 0.061 0.000 0.692 56 V HN 0.128 nan 8.190 nan 0.000 0.468 57 A N 0.025 122.867 122.820 0.037 0.000 1.873 57 A HA -0.128 4.199 4.320 0.011 0.000 0.215 57 A C 2.091 179.682 177.584 0.013 0.000 1.186 57 A CA 2.021 54.064 52.037 0.009 0.000 0.616 57 A CB -0.530 18.468 19.000 -0.005 0.000 0.823 57 A HN 0.550 nan 8.150 nan 0.000 0.442 58 I N -0.264 120.329 120.570 0.037 0.000 2.226 58 I HA -0.187 3.989 4.170 0.011 0.000 0.245 58 I C 2.710 178.963 176.117 0.227 0.000 1.100 58 I CA 1.085 62.446 61.300 0.103 0.000 1.374 58 I CB -0.618 37.443 38.000 0.103 0.000 1.057 58 I HN 0.396 nan 8.210 nan 0.000 0.413 59 G N 1.050 109.961 108.800 0.186 0.000 2.440 59 G HA2 -0.212 3.755 3.960 0.011 0.000 0.218 59 G HA3 -0.212 3.755 3.960 0.011 0.000 0.218 59 G C 1.695 176.605 174.900 0.017 0.000 1.154 59 G CA 0.646 45.822 45.100 0.126 0.000 0.767 59 G HN 0.292 nan 8.290 nan 0.000 0.552 60 L N 0.445 121.588 121.223 -0.133 0.000 2.240 60 L HA 0.097 4.443 4.340 0.011 0.000 0.211 60 L C 3.332 179.967 176.870 -0.392 0.000 1.106 60 L CA 0.646 55.181 54.840 -0.509 0.000 0.793 60 L CB -0.279 41.385 42.059 -0.660 0.000 0.927 60 L HN 0.291 nan 8.230 nan 0.000 0.446 61 A N -0.051 122.715 122.820 -0.090 0.000 1.933 61 A HA -0.202 4.124 4.320 0.011 0.000 0.218 61 A C 2.031 179.610 177.584 -0.009 0.000 1.175 61 A CA 1.476 53.509 52.037 -0.008 0.000 0.628 61 A CB -0.644 18.336 19.000 -0.035 0.000 0.814 61 A HN 0.275 nan 8.150 nan 0.000 0.444 62 F N 0.149 120.083 119.950 -0.027 0.000 2.098 62 F HA 0.036 4.570 4.527 0.010 0.000 0.294 62 F C 2.695 178.490 175.800 -0.008 0.000 1.107 62 F CA 1.382 59.384 58.000 0.003 0.000 1.234 62 F CB -0.876 38.118 39.000 -0.010 0.000 1.002 62 F HN 0.275 nan 8.300 nan 0.000 0.472 63 G N -0.435 108.435 108.800 0.117 0.000 2.446 63 G HA2 -0.265 3.702 3.960 0.011 0.000 0.217 63 G HA3 -0.265 3.702 3.960 0.011 0.000 0.217 63 G C 1.527 176.503 174.900 0.126 0.000 1.168 63 G CA 0.844 45.961 45.100 0.029 0.000 0.771 63 G HN 0.221 nan 8.290 nan 0.000 0.551 64 F N 1.651 121.651 119.950 0.082 0.000 2.259 64 F HA 0.192 4.726 4.527 0.011 0.000 0.298 64 F C 2.940 178.747 175.800 0.011 0.000 1.088 64 F CA 0.075 58.100 58.000 0.042 0.000 1.358 64 F CB -0.897 38.109 39.000 0.010 0.000 1.040 64 F HN 0.262 nan 8.300 nan 0.000 0.505 65 A N 0.170 123.096 122.820 0.175 0.000 1.930 65 A HA -0.080 4.246 4.320 0.011 0.000 0.217 65 A C 2.307 179.958 177.584 0.111 0.000 1.175 65 A CA 1.227 53.300 52.037 0.060 0.000 0.627 65 A CB -0.974 18.060 19.000 0.056 0.000 0.815 65 A HN 0.336 nan 8.150 nan 0.000 0.443 66 I N -0.326 120.333 120.570 0.149 0.000 2.252 66 I HA -0.247 3.930 4.170 0.011 0.000 0.245 66 I C 2.978 179.161 176.117 0.110 0.000 1.102 66 I CA 0.972 62.351 61.300 0.131 0.000 1.385 66 I CB -0.295 37.786 38.000 0.135 0.000 1.064 66 I HN 0.351 nan 8.210 nan 0.000 0.414 67 A N 0.802 123.716 122.820 0.158 0.000 1.877 67 A HA -0.203 4.123 4.320 0.011 0.000 0.216 67 A C 2.555 180.284 177.584 0.241 0.000 1.186 67 A CA 1.970 54.122 52.037 0.193 0.000 0.620 67 A CB -0.977 18.210 19.000 0.312 0.000 0.822 67 A HN 0.425 nan 8.150 nan 0.000 0.443 68 A N -0.535 122.404 122.820 0.199 0.000 1.883 68 A HA -0.129 4.198 4.320 0.011 0.000 0.217 68 A C 2.462 180.122 177.584 0.126 0.000 1.186 68 A CA 2.287 54.416 52.037 0.154 0.000 0.624 68 A CB -0.993 18.031 19.000 0.040 0.000 0.822 68 A HN 0.471 nan 8.150 nan 0.000 0.444 69 S N -0.298 115.456 115.700 0.090 0.000 2.368 69 S HA -0.108 4.368 4.470 0.011 0.000 0.225 69 S C 1.800 176.424 174.600 0.040 0.000 1.030 69 S CA 1.489 59.731 58.200 0.071 0.000 0.999 69 S CB -0.485 62.765 63.200 0.082 0.000 0.844 69 S HN 0.543 nan 8.310 nan 0.000 0.459 70 I N -0.069 120.495 120.570 -0.010 0.000 2.252 70 I HA -0.187 3.989 4.170 0.011 0.000 0.245 70 I C 1.912 177.931 176.117 -0.163 0.000 1.102 70 I CA 1.305 62.536 61.300 -0.116 0.000 1.385 70 I CB -0.347 37.517 38.000 -0.227 0.000 1.064 70 I HN 0.268 nan 8.210 nan 0.000 0.414 71 Y N 0.575 120.890 120.300 0.024 0.000 2.314 71 Y HA -0.099 4.456 4.550 0.009 0.000 0.293 71 Y C 2.537 178.442 175.900 0.009 0.000 1.129 71 Y CA 1.085 59.190 58.100 0.009 0.000 1.201 71 Y CB -0.550 37.906 38.460 -0.008 0.000 0.999 71 Y HN 0.103 nan 8.280 nan 0.000 0.541 72 A N -0.804 122.099 122.820 0.137 0.000 1.935 72 A HA 0.080 4.406 4.320 0.011 0.000 0.214 72 A C 1.780 179.398 177.584 0.057 0.000 1.178 72 A CA 1.111 53.199 52.037 0.085 0.000 0.640 72 A CB -0.485 18.555 19.000 0.067 0.000 0.825 72 A HN 0.422 nan 8.150 nan 0.000 0.447 73 L N -1.680 119.570 121.223 0.045 0.000 2.817 73 L HA 0.243 4.589 4.340 0.011 0.000 0.248 73 L C 2.343 179.230 176.870 0.028 0.000 1.133 73 L CA 0.394 55.254 54.840 0.033 0.000 0.935 73 L CB -0.095 41.981 42.059 0.028 0.000 1.266 73 L HN 0.365 nan 8.230 nan 0.000 0.535 74 G N 0.980 109.790 108.800 0.016 0.000 2.469 74 G HA2 -0.287 3.680 3.960 0.011 0.000 0.219 74 G HA3 -0.287 3.680 3.960 0.011 0.000 0.219 74 G C 1.146 176.071 174.900 0.042 0.000 1.150 74 G CA 1.082 46.191 45.100 0.015 0.000 0.763 74 G HN 0.481 nan 8.290 nan 0.000 0.561 75 N N -0.242 118.484 118.700 0.043 0.000 2.521 75 N HA 0.147 4.894 4.740 0.011 0.000 0.188 75 N C 1.620 177.163 175.510 0.056 0.000 1.146 75 N CA -0.090 52.991 53.050 0.052 0.000 0.893 75 N CB 0.124 38.640 38.487 0.049 0.000 0.975 75 N HN 0.376 nan 8.380 nan 0.000 0.451 76 I N -0.733 119.869 120.570 0.054 0.000 2.962 76 I HA -0.065 4.112 4.170 0.011 0.000 0.246 76 I C 1.935 178.096 176.117 0.074 0.000 1.091 76 I CA 0.632 61.964 61.300 0.053 0.000 1.469 76 I CB 0.029 38.051 38.000 0.036 0.000 1.324 76 I HN 0.075 nan 8.210 nan 0.000 0.461 77 S N -0.509 115.227 115.700 0.060 0.000 2.526 77 S HA 0.354 4.831 4.470 0.011 0.000 0.220 77 S C 1.440 176.115 174.600 0.124 0.000 1.017 77 S CA 0.433 58.685 58.200 0.086 0.000 0.930 77 S CB 1.199 64.344 63.200 -0.091 0.000 0.856 77 S HN 0.620 nan 8.310 nan 0.000 0.497 78 G N 0.419 109.285 108.800 0.111 0.000 2.213 78 G HA2 -0.296 3.670 3.960 0.011 0.000 0.226 78 G HA3 -0.296 3.670 3.960 0.011 0.000 0.226 78 G C 0.506 175.519 174.900 0.188 0.000 0.992 78 G CA -0.303 44.904 45.100 0.179 0.000 0.632 78 G HN 1.512 nan 8.290 nan 0.000 0.511 79 C N 1.011 120.362 119.300 0.085 0.000 3.514 79 C HA -0.217 4.250 4.460 0.011 0.000 0.286 79 C C 1.810 176.895 174.990 0.160 0.000 1.302 79 C CA 1.418 60.475 59.018 0.065 0.000 2.239 79 C CB -2.563 25.199 27.740 0.038 0.000 1.429 79 C HN 0.778 nan 8.230 nan 0.000 0.565 80 H N 2.327 121.393 119.070 -0.007 0.000 2.333 80 H HA -0.032 4.530 4.556 0.010 0.000 0.302 80 H C 2.036 177.362 175.328 -0.004 0.000 1.075 80 H CA 1.107 57.145 56.048 -0.016 0.000 1.348 80 H CB -0.110 29.646 29.762 -0.011 0.000 1.393 80 H HN 0.933 nan 8.280 nan 0.000 0.509 81 I N 0.220 120.865 120.570 0.125 0.000 5.273 81 I HA -0.324 3.853 4.170 0.011 0.000 0.127 81 I C -0.748 175.426 176.117 0.095 0.000 1.438 81 I CA 0.658 62.008 61.300 0.083 0.000 2.623 81 I CB -1.429 36.619 38.000 0.080 0.000 2.553 81 I HN 0.335 nan 8.210 nan 0.000 0.319 82 N N 0.838 119.602 118.700 0.106 0.000 2.648 82 N HA 0.351 5.097 4.740 0.011 0.000 0.272 82 N C -2.192 173.368 175.510 0.084 0.000 1.118 82 N CA -1.572 51.528 53.050 0.082 0.000 0.973 82 N CB 1.877 40.396 38.487 0.053 0.000 1.565 82 N HN -0.251 nan 8.380 nan 0.000 0.542 83 P HA -0.066 nan 4.420 nan 0.000 0.218 83 P C 0.942 178.276 177.300 0.056 0.000 1.148 83 P CA 1.519 64.665 63.100 0.076 0.000 0.822 83 P CB 0.353 32.091 31.700 0.063 0.000 0.784 84 A N -0.917 121.928 122.820 0.041 0.000 1.969 84 A HA -0.118 4.209 4.320 0.011 0.000 0.218 84 A C 2.265 179.855 177.584 0.009 0.000 1.169 84 A CA 1.480 53.535 52.037 0.030 0.000 0.635 84 A CB -1.537 17.476 19.000 0.022 0.000 0.810 84 A HN 0.039 nan 8.150 nan 0.000 0.445 85 V N -0.520 119.382 119.914 -0.019 0.000 2.379 85 V HA -0.180 3.947 4.120 0.011 0.000 0.245 85 V C 2.721 178.717 176.094 -0.163 0.000 1.044 85 V CA 2.357 64.596 62.300 -0.101 0.000 1.036 85 V CB -1.131 30.614 31.823 -0.130 0.000 0.664 85 V HN 0.578 nan 8.190 nan 0.000 0.453 86 T N 0.474 114.975 114.554 -0.087 0.000 2.684 86 T HA -0.152 4.204 4.350 0.011 0.000 0.267 86 T C 1.820 176.564 174.700 0.073 0.000 1.036 86 T CA 1.855 63.919 62.100 -0.061 0.000 1.148 86 T CB -0.274 68.673 68.868 0.131 0.000 0.863 86 T HN 0.335 nan 8.240 nan 0.000 0.436 87 I N 0.978 121.616 120.570 0.113 0.000 2.315 87 I HA -0.061 4.115 4.170 0.011 0.000 0.248 87 I C 2.882 179.170 176.117 0.284 0.000 1.117 87 I CA 1.096 62.535 61.300 0.231 0.000 1.404 87 I CB -0.686 37.405 38.000 0.151 0.000 1.071 87 I HN 0.309 nan 8.210 nan 0.000 0.419 88 G N 1.212 110.085 108.800 0.122 0.000 2.418 88 G HA2 -0.195 3.771 3.960 0.011 0.000 0.217 88 G HA3 -0.195 3.771 3.960 0.011 0.000 0.217 88 G C 1.707 176.638 174.900 0.052 0.000 1.158 88 G CA 0.524 45.664 45.100 0.066 0.000 0.771 88 G HN 0.257 nan 8.290 nan 0.000 0.545 89 L N -1.226 120.010 121.223 0.022 0.000 2.046 89 L HA -0.023 4.323 4.340 0.011 0.000 0.208 89 L C 2.610 179.578 176.870 0.164 0.000 1.077 89 L CA 1.284 56.142 54.840 0.031 0.000 0.747 89 L CB -0.413 41.604 42.059 -0.070 0.000 0.896 89 L HN 0.487 nan 8.230 nan 0.000 0.432 90 W N 1.368 122.726 121.300 0.097 0.000 2.358 90 W HA -0.259 4.407 4.660 0.011 0.000 0.303 90 W C 2.852 179.412 176.519 0.069 0.000 1.208 90 W CA 1.750 59.171 57.345 0.128 0.000 1.274 90 W CB -0.381 29.169 29.460 0.150 0.000 1.138 90 W HN 0.239 nan 8.180 nan 0.000 0.515 91 S N 0.141 115.761 115.700 -0.132 0.000 2.440 91 S HA -0.211 4.265 4.470 0.011 0.000 0.238 91 S C 1.368 175.777 174.600 -0.318 0.000 1.010 91 S CA 1.538 59.492 58.200 -0.411 0.000 0.972 91 S CB -1.184 61.965 63.200 -0.084 0.000 0.774 91 S HN 0.538 nan 8.310 nan 0.000 0.501 92 V N -3.230 116.580 119.914 -0.172 0.000 3.121 92 V HA 0.500 4.627 4.120 0.011 0.000 0.344 92 V C -0.019 176.018 176.094 -0.096 0.000 1.390 92 V CA -0.736 61.498 62.300 -0.110 0.000 1.177 92 V CB -0.682 31.120 31.823 -0.034 0.000 1.163 92 V HN 0.198 nan 8.190 nan 0.000 0.484 93 K N 0.775 121.082 120.400 -0.156 0.000 3.071 93 K HA -0.175 4.152 4.320 0.011 0.000 0.265 93 K C 0.608 177.209 176.600 0.002 0.000 1.060 93 K CA 0.820 57.051 56.287 -0.092 0.000 0.767 93 K CB -1.569 30.879 32.500 -0.087 0.000 1.241 93 K HN 0.582 nan 8.250 nan 0.000 0.486 94 K N -0.547 119.887 120.400 0.056 0.000 2.374 94 K HA 0.233 4.559 4.320 0.011 0.000 0.202 94 K C -0.142 176.604 176.600 0.242 0.000 1.040 94 K CA -0.047 56.303 56.287 0.104 0.000 1.085 94 K CB 0.375 32.913 32.500 0.063 0.000 0.873 94 K HN 0.177 nan 8.250 nan 0.000 0.539 95 F N 2.291 122.281 119.950 0.067 0.000 2.622 95 F HA 0.286 4.819 4.527 0.010 0.000 0.318 95 F C -2.622 173.267 175.800 0.149 0.000 1.135 95 F CA -2.421 55.638 58.000 0.099 0.000 1.015 95 F CB 1.806 40.888 39.000 0.136 0.000 1.275 95 F HN -0.173 nan 8.300 nan 0.000 0.457 96 P HA 0.157 nan 4.420 nan 0.000 0.267 96 P C 0.474 177.680 177.300 -0.157 0.000 1.205 96 P CA 0.305 63.247 63.100 -0.263 0.000 0.765 96 P CB 1.252 32.735 31.700 -0.361 0.000 0.828 97 G N 4.453 113.338 108.800 0.141 0.000 2.450 97 G HA2 -0.274 3.692 3.960 0.011 0.000 0.220 97 G HA3 -0.274 3.692 3.960 0.011 0.000 0.220 97 G C 1.447 176.284 174.900 -0.104 0.000 1.130 97 G CA 0.344 45.469 45.100 0.041 0.000 0.760 97 G HN 0.670 nan 8.290 nan 0.000 0.557 98 R N 0.393 120.836 120.500 -0.094 0.000 2.237 98 R HA 0.075 4.421 4.340 0.011 0.000 0.219 98 R C 1.450 177.679 176.300 -0.119 0.000 1.080 98 R CA 1.459 57.502 56.100 -0.095 0.000 0.995 98 R CB -0.223 30.030 30.300 -0.078 0.000 0.875 98 R HN 0.379 nan 8.270 nan 0.000 0.462 99 E N 0.693 120.764 120.200 -0.214 0.000 2.498 99 E HA 0.061 4.418 4.350 0.011 0.000 0.203 99 E C 1.481 178.098 176.600 0.029 0.000 1.013 99 E CA -0.085 56.205 56.400 -0.183 0.000 0.927 99 E CB 0.714 30.117 29.700 -0.495 0.000 1.012 99 E HN 0.070 nan 8.360 nan 0.000 0.482 100 V N 1.004 120.944 119.914 0.044 0.000 2.261 100 V HA -0.254 3.872 4.120 0.011 0.000 0.246 100 V C 2.283 178.436 176.094 0.100 0.000 1.047 100 V CA 1.528 63.907 62.300 0.131 0.000 1.015 100 V CB -0.312 31.445 31.823 -0.109 0.000 0.642 100 V HN 0.144 nan 8.190 nan 0.000 0.446 101 V N 0.145 120.072 119.914 0.021 0.000 2.343 101 V HA -0.149 3.978 4.120 0.011 0.000 0.247 101 V C 0.115 176.266 176.094 0.094 0.000 1.051 101 V CA 2.423 64.742 62.300 0.030 0.000 1.036 101 V CB -1.815 30.003 31.823 -0.009 0.000 0.654 101 V HN 0.507 nan 8.190 nan 0.000 0.451 102 P HA -0.171 nan 4.420 nan 0.000 0.215 102 P C 1.543 179.007 177.300 0.273 0.000 1.157 102 P CA 1.655 64.859 63.100 0.174 0.000 0.868 102 P CB -0.105 31.704 31.700 0.182 0.000 0.788 103 Y N -0.914 119.449 120.300 0.105 0.000 2.145 103 Y HA -0.163 4.393 4.550 0.010 0.000 0.286 103 Y C 2.318 178.257 175.900 0.065 0.000 1.145 103 Y CA 0.544 58.696 58.100 0.086 0.000 1.148 103 Y CB -0.496 38.016 38.460 0.088 0.000 0.981 103 Y HN -0.153 nan 8.280 nan 0.000 0.507 104 I N -0.190 120.512 120.570 0.220 0.000 2.226 104 I HA -0.340 3.836 4.170 0.011 0.000 0.245 104 I C 2.055 178.213 176.117 0.067 0.000 1.100 104 I CA 1.383 62.751 61.300 0.114 0.000 1.374 104 I CB -0.387 37.654 38.000 0.069 0.000 1.057 104 I HN 0.273 nan 8.210 nan 0.000 0.413 105 I N 0.838 121.450 120.570 0.071 0.000 2.226 105 I HA -0.284 3.893 4.170 0.011 0.000 0.245 105 I C 2.828 179.004 176.117 0.099 0.000 1.100 105 I CA 1.346 62.677 61.300 0.052 0.000 1.374 105 I CB -0.463 37.569 38.000 0.054 0.000 1.057 105 I HN 0.183 nan 8.210 nan 0.000 0.413 106 A N 0.265 123.157 122.820 0.121 0.000 1.933 106 A HA -0.261 4.065 4.320 0.011 0.000 0.218 106 A C 2.232 179.919 177.584 0.172 0.000 1.175 106 A CA 1.624 53.767 52.037 0.177 0.000 0.628 106 A CB -0.575 18.483 19.000 0.096 0.000 0.814 106 A HN 0.479 nan 8.150 nan 0.000 0.444 107 Q N -0.413 119.443 119.800 0.092 0.000 2.046 107 Q HA -0.041 4.305 4.340 0.011 0.000 0.200 107 Q C 2.079 178.133 176.000 0.090 0.000 0.975 107 Q CA 1.405 57.251 55.803 0.072 0.000 0.836 107 Q CB -0.328 28.452 28.738 0.070 0.000 0.896 107 Q HN 0.668 nan 8.270 nan 0.000 0.428 108 L N 0.280 121.543 121.223 0.067 0.000 2.046 108 L HA -0.210 4.136 4.340 0.011 0.000 0.208 108 L C 2.293 179.309 176.870 0.244 0.000 1.077 108 L CA 0.994 55.865 54.840 0.051 0.000 0.747 108 L CB -0.426 41.458 42.059 -0.292 0.000 0.896 108 L HN 0.263 nan 8.230 nan 0.000 0.432 109 L N -0.612 120.745 121.223 0.224 0.000 2.056 109 L HA -0.122 4.225 4.340 0.011 0.000 0.207 109 L C 2.697 179.665 176.870 0.164 0.000 1.078 109 L CA 1.373 56.411 54.840 0.329 0.000 0.749 109 L CB -1.162 41.163 42.059 0.443 0.000 0.901 109 L HN 0.318 nan 8.230 nan 0.000 0.433 110 G N -0.398 108.290 108.800 -0.188 0.000 2.418 110 G HA2 -0.248 3.719 3.960 0.011 0.000 0.217 110 G HA3 -0.248 3.719 3.960 0.011 0.000 0.217 110 G C 1.770 176.577 174.900 -0.154 0.000 1.158 110 G CA 0.828 45.480 45.100 -0.747 0.000 0.771 110 G HN 0.465 nan 8.290 nan 0.000 0.545 111 A N 1.155 123.993 122.820 0.029 0.000 1.902 111 A HA 0.286 4.612 4.320 0.011 0.000 0.217 111 A C 2.821 180.472 177.584 0.112 0.000 1.181 111 A CA 2.232 54.321 52.037 0.086 0.000 0.623 111 A CB -0.787 18.326 19.000 0.189 0.000 0.818 111 A HN 0.770 nan 8.150 nan 0.000 0.443 112 A N -1.418 121.541 122.820 0.232 0.000 1.902 112 A HA -0.071 4.256 4.320 0.011 0.000 0.217 112 A C 2.138 179.908 177.584 0.309 0.000 1.181 112 A CA 1.477 53.652 52.037 0.231 0.000 0.623 112 A CB -0.704 18.481 19.000 0.309 0.000 0.818 112 A HN 0.624 nan 8.150 nan 0.000 0.443 113 F N 0.547 120.598 119.950 0.169 0.000 2.206 113 F HA 0.005 4.538 4.527 0.011 0.000 0.298 113 F C 2.378 178.247 175.800 0.116 0.000 1.090 113 F CA 0.856 59.044 58.000 0.312 0.000 1.323 113 F CB -0.150 39.156 39.000 0.511 0.000 1.028 113 F HN 0.305 nan 8.300 nan 0.000 0.492 114 G N -1.017 107.594 108.800 -0.314 0.000 2.418 114 G HA2 -0.322 3.644 3.960 0.011 0.000 0.217 114 G HA3 -0.322 3.644 3.960 0.011 0.000 0.217 114 G C 1.729 176.356 174.900 -0.456 0.000 1.158 114 G CA 0.948 45.382 45.100 -1.109 0.000 0.771 114 G HN 0.415 nan 8.290 nan 0.000 0.545 115 S N -0.408 115.181 115.700 -0.186 0.000 2.368 115 S HA -0.097 4.380 4.470 0.011 0.000 0.224 115 S C 2.054 176.651 174.600 -0.006 0.000 1.029 115 S CA 1.341 59.487 58.200 -0.090 0.000 0.988 115 S CB -0.401 62.788 63.200 -0.018 0.000 0.838 115 S HN 0.345 nan 8.310 nan 0.000 0.462 116 F N 2.303 122.214 119.950 -0.064 0.000 2.102 116 F HA -0.019 4.514 4.527 0.011 0.000 0.298 116 F C 1.851 177.560 175.800 -0.151 0.000 1.105 116 F CA 1.330 59.301 58.000 -0.049 0.000 1.239 116 F CB -0.372 38.702 39.000 0.123 0.000 0.991 116 F HN 0.194 nan 8.300 nan 0.000 0.474 117 I N -0.324 120.072 120.570 -0.290 0.000 2.394 117 I HA -0.259 3.918 4.170 0.011 0.000 0.251 117 I C 2.397 178.402 176.117 -0.187 0.000 1.136 117 I CA 1.227 62.339 61.300 -0.313 0.000 1.425 117 I CB -1.627 36.291 38.000 -0.138 0.000 1.079 117 I HN 0.214 nan 8.210 nan 0.000 0.425 118 F N 1.645 121.392 119.950 -0.339 0.000 2.146 118 F HA -0.227 4.307 4.527 0.011 0.000 0.298 118 F C 2.334 177.835 175.800 -0.498 0.000 1.096 118 F CA 1.239 58.840 58.000 -0.665 0.000 1.275 118 F CB -0.319 38.083 39.000 -0.997 0.000 1.008 118 F HN -0.009 nan 8.300 nan 0.000 0.480 119 L N 0.617 121.584 121.223 -0.427 0.000 2.079 119 L HA -0.228 4.119 4.340 0.011 0.000 0.210 119 L C 2.260 178.782 176.870 -0.580 0.000 1.081 119 L CA 1.785 56.337 54.840 -0.479 0.000 0.752 119 L CB -0.957 40.831 42.059 -0.452 0.000 0.896 119 L HN 0.169 nan 8.230 nan 0.000 0.433 120 Q N -1.061 118.360 119.800 -0.632 0.000 2.119 120 Q HA -0.160 4.187 4.340 0.011 0.000 0.201 120 Q C 2.455 178.209 176.000 -0.409 0.000 0.972 120 Q CA 1.889 57.377 55.803 -0.525 0.000 0.847 120 Q CB -0.975 27.444 28.738 -0.532 0.000 0.903 120 Q HN 0.610 nan 8.270 nan 0.000 0.433 121 C N 0.223 119.251 119.300 -0.453 0.000 2.476 121 C HA 0.052 4.519 4.460 0.011 0.000 0.278 121 C C 2.749 177.448 174.990 -0.486 0.000 1.274 121 C CA 0.730 59.505 59.018 -0.406 0.000 1.713 121 C CB -1.011 26.504 27.740 -0.375 0.000 2.039 121 C HN 0.573 nan 8.230 nan 0.000 0.484 122 A N -0.488 121.883 122.820 -0.748 0.000 2.072 122 A HA 0.482 4.809 4.320 0.011 0.000 0.216 122 A C 1.203 178.559 177.584 -0.380 0.000 1.156 122 A CA 1.405 53.068 52.037 -0.623 0.000 0.701 122 A CB -0.708 17.746 19.000 -0.911 0.000 0.816 122 A HN 1.282 nan 8.150 nan 0.000 0.458 123 G N -1.620 106.962 108.800 -0.364 0.000 2.612 123 G HA2 -0.018 3.948 3.960 0.011 0.000 0.686 123 G HA3 -0.018 3.948 3.960 0.011 0.000 0.686 123 G C 0.339 175.104 174.900 -0.225 0.000 1.274 123 G CA -0.200 44.748 45.100 -0.254 0.000 0.849 123 G HN 0.764 nan 8.290 nan 0.000 0.595 124 I N 1.489 121.958 120.570 -0.169 0.000 2.399 124 I HA 0.011 4.188 4.170 0.011 0.000 0.254 124 I C 2.627 178.691 176.117 -0.089 0.000 1.146 124 I CA 3.067 64.294 61.300 -0.122 0.000 1.412 124 I CB -0.577 37.381 38.000 -0.069 0.000 1.076 124 I HN 1.062 nan 8.210 nan 0.000 0.432 125 G N -0.189 108.556 108.800 -0.092 0.000 2.479 125 G HA2 -0.232 3.734 3.960 0.011 0.000 0.220 125 G HA3 -0.232 3.734 3.960 0.011 0.000 0.220 125 G C 1.725 176.586 174.900 -0.065 0.000 1.115 125 G CA 0.647 45.705 45.100 -0.071 0.000 0.757 125 G HN 0.596 nan 8.290 nan 0.000 0.560 126 A N 0.527 123.297 122.820 -0.083 0.000 2.019 126 A HA 0.348 4.674 4.320 0.011 0.000 0.219 126 A C 2.592 180.164 177.584 -0.019 0.000 1.164 126 A CA 2.177 54.196 52.037 -0.031 0.000 0.644 126 A CB -0.309 18.675 19.000 -0.027 0.000 0.805 126 A HN 0.670 nan 8.150 nan 0.000 0.449 127 A N -0.962 121.838 122.820 -0.033 0.000 1.944 127 A HA 0.124 4.451 4.320 0.011 0.000 0.207 127 A C 2.325 179.898 177.584 -0.018 0.000 1.265 127 A CA 1.661 53.691 52.037 -0.012 0.000 0.712 127 A CB -0.967 18.049 19.000 0.028 0.000 0.915 127 A HN 0.645 nan 8.150 nan 0.000 0.470 128 T N -2.723 111.820 114.554 -0.019 0.000 2.915 128 T HA -0.027 4.330 4.350 0.011 0.000 0.269 128 T C 1.508 176.188 174.700 -0.034 0.000 1.071 128 T CA 1.753 63.840 62.100 -0.021 0.000 1.132 128 T CB -0.137 68.721 68.868 -0.016 0.000 0.878 128 T HN 0.047 nan 8.240 nan 0.000 0.479 129 V N 0.602 120.491 119.914 -0.041 0.000 2.806 129 V HA 0.390 4.516 4.120 0.011 0.000 0.239 129 V C 2.818 178.879 176.094 -0.054 0.000 1.113 129 V CA 0.887 63.159 62.300 -0.047 0.000 1.137 129 V CB -0.508 31.287 31.823 -0.046 0.000 0.865 129 V HN 0.559 nan 8.190 nan 0.000 0.482 130 G N -0.410 108.360 108.800 -0.051 0.000 2.880 130 G HA2 0.290 4.257 3.960 0.011 0.000 0.209 130 G HA3 0.290 4.257 3.960 0.011 0.000 0.209 130 G C 1.356 176.218 174.900 -0.063 0.000 1.157 130 G CA 0.682 45.748 45.100 -0.057 0.000 0.779 130 G HN 0.916 nan 8.290 nan 0.000 0.539 131 G N 0.554 109.320 108.800 -0.057 0.000 2.233 131 G HA2 -0.315 3.652 3.960 0.011 0.000 0.270 131 G HA3 -0.315 3.652 3.960 0.011 0.000 0.270 131 G C 0.843 175.709 174.900 -0.057 0.000 1.011 131 G CA 0.336 45.398 45.100 -0.063 0.000 0.762 131 G HN 1.119 nan 8.290 nan 0.000 0.511 132 L N -2.688 118.505 121.223 -0.050 0.000 3.976 132 L HA -0.255 4.092 4.340 0.011 0.000 0.418 132 L C 1.933 178.735 176.870 -0.113 0.000 1.177 132 L CA 0.891 55.689 54.840 -0.070 0.000 0.968 132 L CB -1.450 40.587 42.059 -0.036 0.000 1.933 132 L HN 1.979 nan 8.230 nan 0.000 0.976 133 G N -1.023 107.719 108.800 -0.096 0.000 2.249 133 G HA2 -0.145 3.822 3.960 0.011 0.000 0.273 133 G HA3 -0.145 3.822 3.960 0.011 0.000 0.273 133 G C 0.485 175.380 174.900 -0.009 0.000 1.036 133 G CA 0.553 45.619 45.100 -0.057 0.000 0.824 133 G HN 1.277 nan 8.290 nan 0.000 0.504 134 A N 0.289 123.100 122.820 -0.016 0.000 2.462 134 A HA 0.659 4.986 4.320 0.011 0.000 0.243 134 A C 1.059 178.650 177.584 0.012 0.000 1.076 134 A CA 0.964 53.020 52.037 0.031 0.000 0.773 134 A CB 0.251 19.282 19.000 0.053 0.000 1.010 134 A HN 1.766 nan 8.150 nan 0.000 0.493 135 T N -0.166 114.348 114.554 -0.068 0.000 2.780 135 T HA 0.669 5.026 4.350 0.011 0.000 0.294 135 T C -0.177 174.418 174.700 -0.175 0.000 0.949 135 T CA 0.125 62.102 62.100 -0.204 0.000 1.074 135 T CB 1.107 69.633 68.868 -0.571 0.000 0.910 135 T HN 1.811 nan 8.240 nan 0.000 0.501 136 A N 4.029 126.838 122.820 -0.018 0.000 2.594 136 A HA 0.781 5.108 4.320 0.011 0.000 0.295 136 A C -3.155 174.412 177.584 -0.028 0.000 1.071 136 A CA -1.962 50.047 52.037 -0.048 0.000 0.685 136 A CB 0.881 19.717 19.000 -0.274 0.000 1.285 136 A HN 0.605 nan 8.150 nan 0.000 0.405 137 P HA 0.279 nan 4.420 nan 0.000 0.265 137 P C -0.621 176.694 177.300 0.026 0.000 1.193 137 P CA 0.483 63.581 63.100 -0.003 0.000 0.765 137 P CB 0.045 31.683 31.700 -0.102 0.000 0.823 138 F N 4.151 124.095 119.950 -0.010 0.000 2.390 138 F HA 0.295 4.828 4.527 0.011 0.000 0.307 138 F C -1.437 174.430 175.800 0.112 0.000 1.227 138 F CA -1.958 56.053 58.000 0.018 0.000 1.179 138 F CB -0.872 38.096 39.000 -0.053 0.000 1.280 138 F HN 0.236 nan 8.300 nan 0.000 0.548 139 P HA 0.131 nan 4.420 nan 0.000 0.261 139 P C 0.407 177.896 177.300 0.316 0.000 1.183 139 P CA 1.544 64.800 63.100 0.261 0.000 0.761 139 P CB 0.144 31.999 31.700 0.259 0.000 0.785 140 G N 3.059 111.970 108.800 0.185 0.000 2.199 140 G HA2 -0.210 3.757 3.960 0.011 0.000 0.254 140 G HA3 -0.210 3.757 3.960 0.011 0.000 0.254 140 G C 0.150 175.125 174.900 0.125 0.000 0.982 140 G CA -0.478 44.698 45.100 0.126 0.000 0.632 140 G HN 0.468 nan 8.290 nan 0.000 0.529 141 I N 2.656 123.332 120.570 0.176 0.000 2.325 141 I HA 0.431 4.608 4.170 0.011 0.000 0.291 141 I C 1.280 177.474 176.117 0.128 0.000 1.019 141 I CA -0.402 60.990 61.300 0.152 0.000 1.302 141 I CB 0.804 38.922 38.000 0.196 0.000 1.401 141 I HN 0.410 nan 8.210 nan 0.000 0.485 142 S N 6.027 121.805 115.700 0.129 0.000 2.645 142 S HA 0.131 4.608 4.470 0.011 0.000 0.266 142 S C 1.156 175.843 174.600 0.145 0.000 1.258 142 S CA -0.261 58.036 58.200 0.161 0.000 0.990 142 S CB 0.852 64.169 63.200 0.195 0.000 0.967 142 S HN 0.579 nan 8.310 nan 0.000 0.556 143 Y N 0.575 120.877 120.300 0.004 0.000 2.114 143 Y HA -0.149 4.408 4.550 0.011 0.000 0.282 143 Y C 1.694 177.444 175.900 -0.250 0.000 1.165 143 Y CA 1.672 59.679 58.100 -0.156 0.000 1.148 143 Y CB -0.491 37.786 38.460 -0.305 0.000 0.972 143 Y HN 0.769 nan 8.280 nan 0.000 0.504 144 W N 0.476 121.932 121.300 0.260 0.000 2.436 144 W HA -0.096 4.571 4.660 0.011 0.000 0.284 144 W C 2.490 179.012 176.519 0.006 0.000 1.225 144 W CA 1.106 58.529 57.345 0.130 0.000 1.271 144 W CB -0.285 29.267 29.460 0.154 0.000 1.114 144 W HN 0.096 nan 8.180 nan 0.000 0.559 145 Q N 0.049 119.969 119.800 0.200 0.000 2.079 145 Q HA -0.140 4.206 4.340 0.011 0.000 0.200 145 Q C 2.472 178.483 176.000 0.019 0.000 0.974 145 Q CA 1.628 57.493 55.803 0.104 0.000 0.840 145 Q CB -0.519 28.274 28.738 0.092 0.000 0.898 145 Q HN 0.290 nan 8.270 nan 0.000 0.430 146 A N 0.619 123.410 122.820 -0.048 0.000 1.930 146 A HA -0.207 4.120 4.320 0.011 0.000 0.217 146 A C 2.021 179.477 177.584 -0.213 0.000 1.175 146 A CA 1.453 53.415 52.037 -0.126 0.000 0.627 146 A CB -0.440 18.449 19.000 -0.184 0.000 0.815 146 A HN 0.365 nan 8.150 nan 0.000 0.443 147 M N -0.665 118.771 119.600 -0.273 0.000 2.086 147 M HA -0.091 4.396 4.480 0.011 0.000 0.261 147 M C 1.853 178.111 176.300 -0.069 0.000 1.067 147 M CA 1.786 56.937 55.300 -0.247 0.000 1.116 147 M CB -0.548 31.930 32.600 -0.203 0.000 1.348 147 M HN 0.315 nan 8.290 nan 0.000 0.407 148 L N 0.461 121.693 121.223 0.015 0.000 2.083 148 L HA -0.024 4.322 4.340 0.011 0.000 0.209 148 L C 2.324 179.184 176.870 -0.017 0.000 1.083 148 L CA 2.226 57.079 54.840 0.022 0.000 0.752 148 L CB -1.321 40.763 42.059 0.042 0.000 0.899 148 L HN 0.377 nan 8.230 nan 0.000 0.433 149 A N -0.903 121.896 122.820 -0.034 0.000 1.902 149 A HA -0.176 4.151 4.320 0.011 0.000 0.217 149 A C 2.145 179.704 177.584 -0.042 0.000 1.181 149 A CA 1.666 53.677 52.037 -0.044 0.000 0.623 149 A CB -0.560 18.409 19.000 -0.053 0.000 0.818 149 A HN 0.525 nan 8.150 nan 0.000 0.443 150 E N -0.131 120.034 120.200 -0.057 0.000 2.106 150 E HA -0.102 4.255 4.350 0.011 0.000 0.192 150 E C 2.211 178.804 176.600 -0.011 0.000 0.984 150 E CA 1.210 57.586 56.400 -0.041 0.000 0.806 150 E CB -0.524 29.118 29.700 -0.096 0.000 0.750 150 E HN 0.411 nan 8.360 nan 0.000 0.458 151 V N 1.024 120.933 119.914 -0.007 0.000 2.307 151 V HA -0.211 3.916 4.120 0.011 0.000 0.245 151 V C 2.572 178.706 176.094 0.066 0.000 1.045 151 V CA 1.355 63.675 62.300 0.033 0.000 1.024 151 V CB -0.513 31.326 31.823 0.026 0.000 0.651 151 V HN 0.059 nan 8.190 nan 0.000 0.449 152 V N 0.899 120.826 119.914 0.022 0.000 2.343 152 V HA -0.162 3.965 4.120 0.011 0.000 0.247 152 V C 2.640 178.785 176.094 0.085 0.000 1.051 152 V CA 2.166 64.480 62.300 0.024 0.000 1.036 152 V CB -1.476 30.328 31.823 -0.031 0.000 0.654 152 V HN 0.605 nan 8.190 nan 0.000 0.451 153 G N -0.158 108.663 108.800 0.035 0.000 2.421 153 G HA2 -0.232 3.735 3.960 0.011 0.000 0.216 153 G HA3 -0.232 3.735 3.960 0.011 0.000 0.216 153 G C 1.666 176.593 174.900 0.044 0.000 1.171 153 G CA 1.554 46.667 45.100 0.021 0.000 0.775 153 G HN 0.485 nan 8.290 nan 0.000 0.543 154 T N 0.539 115.124 114.554 0.053 0.000 2.951 154 T HA -0.032 4.325 4.350 0.011 0.000 0.268 154 T C 1.859 176.601 174.700 0.070 0.000 1.073 154 T CA 0.727 62.852 62.100 0.042 0.000 1.134 154 T CB -0.194 68.695 68.868 0.034 0.000 0.884 154 T HN 0.271 nan 8.240 nan 0.000 0.479 155 F N 1.864 121.806 119.950 -0.014 0.000 2.102 155 F HA -0.054 4.480 4.527 0.012 0.000 0.298 155 F C 1.951 177.749 175.800 -0.004 0.000 1.105 155 F CA 0.853 58.852 58.000 -0.003 0.000 1.239 155 F CB -0.399 38.602 39.000 0.002 0.000 0.991 155 F HN 0.039 nan 8.300 nan 0.000 0.474 156 L N 0.253 121.598 121.223 0.203 0.000 2.017 156 L HA -0.151 4.196 4.340 0.011 0.000 0.208 156 L C 2.216 179.062 176.870 -0.040 0.000 1.073 156 L CA 1.734 56.625 54.840 0.086 0.000 0.745 156 L CB -1.259 40.862 42.059 0.104 0.000 0.894 156 L HN 0.357 nan 8.230 nan 0.000 0.432 157 L N -0.793 120.409 121.223 -0.034 0.000 1.989 157 L HA -0.235 4.112 4.340 0.011 0.000 0.211 157 L C 2.451 179.256 176.870 -0.108 0.000 1.071 157 L CA 2.516 57.321 54.840 -0.058 0.000 0.749 157 L CB -0.768 41.264 42.059 -0.044 0.000 0.890 157 L HN 0.444 nan 8.230 nan 0.000 0.431 158 M N -0.840 118.675 119.600 -0.143 0.000 2.132 158 M HA -0.145 4.342 4.480 0.011 0.000 0.263 158 M C 2.162 178.305 176.300 -0.262 0.000 1.065 158 M CA 1.682 56.868 55.300 -0.189 0.000 1.122 158 M CB -0.518 31.975 32.600 -0.178 0.000 1.365 158 M HN 0.386 nan 8.290 nan 0.000 0.411 159 I N -0.836 119.527 120.570 -0.344 0.000 2.394 159 I HA -0.276 3.901 4.170 0.011 0.000 0.251 159 I C 1.425 177.408 176.117 -0.223 0.000 1.136 159 I CA 1.331 62.439 61.300 -0.321 0.000 1.425 159 I CB -0.146 37.615 38.000 -0.398 0.000 1.079 159 I HN 0.311 nan 8.210 nan 0.000 0.425 160 T N 1.086 115.543 114.554 -0.163 0.000 2.812 160 T HA -0.081 4.275 4.350 0.011 0.000 0.264 160 T C 1.862 176.473 174.700 -0.148 0.000 1.042 160 T CA 1.381 63.415 62.100 -0.110 0.000 1.140 160 T CB -0.182 68.649 68.868 -0.061 0.000 0.870 160 T HN 0.283 nan 8.240 nan 0.000 0.445 161 I N 0.920 121.391 120.570 -0.165 0.000 2.208 161 I HA -0.192 3.985 4.170 0.011 0.000 0.245 161 I C 2.499 178.468 176.117 -0.247 0.000 1.097 161 I CA 0.991 62.191 61.300 -0.168 0.000 1.363 161 I CB -0.301 37.604 38.000 -0.158 0.000 1.051 161 I HN 0.220 nan 8.210 nan 0.000 0.413 162 M N 0.102 119.472 119.600 -0.382 0.000 2.086 162 M HA -0.119 4.367 4.480 0.011 0.000 0.261 162 M C 2.414 178.266 176.300 -0.746 0.000 1.067 162 M CA 1.985 56.896 55.300 -0.647 0.000 1.116 162 M CB -1.798 30.191 32.600 -1.018 0.000 1.348 162 M HN 0.316 nan 8.290 nan 0.000 0.407 163 G N -0.785 107.655 108.800 -0.600 0.000 2.403 163 G HA2 -0.118 3.848 3.960 0.011 0.000 0.216 163 G HA3 -0.118 3.848 3.960 0.011 0.000 0.216 163 G C 1.470 176.320 174.900 -0.085 0.000 1.154 163 G CA 0.374 45.338 45.100 -0.227 0.000 0.784 163 G HN 0.394 nan 8.290 nan 0.000 0.538 164 I N -0.117 120.399 120.570 -0.090 0.000 3.854 164 I HA 0.469 4.646 4.170 0.011 0.000 0.312 164 I C 2.258 178.365 176.117 -0.018 0.000 1.273 164 I CA 0.755 62.041 61.300 -0.024 0.000 1.298 164 I CB 0.582 38.584 38.000 0.004 0.000 1.071 164 I HN 0.122 nan 8.210 nan 0.000 0.428 165 A N -1.327 121.455 122.820 -0.063 0.000 2.074 165 A HA 0.258 4.584 4.320 0.011 0.000 0.200 165 A C 1.923 179.479 177.584 -0.046 0.000 1.335 165 A CA 0.661 52.671 52.037 -0.045 0.000 0.922 165 A CB -0.203 18.761 19.000 -0.059 0.000 0.972 165 A HN 0.092 nan 8.150 nan 0.000 0.475 166 V N 0.552 120.409 119.914 -0.094 0.000 2.426 166 V HA -0.034 4.092 4.120 0.011 0.000 0.242 166 V C 0.891 176.964 176.094 -0.035 0.000 1.036 166 V CA 0.762 63.017 62.300 -0.076 0.000 1.044 166 V CB -0.485 31.256 31.823 -0.136 0.000 0.688 166 V HN 0.524 nan 8.190 nan 0.000 0.462 167 D N 1.722 122.093 120.400 -0.049 0.000 2.487 167 D HA -0.069 4.577 4.640 0.011 0.000 0.243 167 D C 1.122 177.449 176.300 0.045 0.000 1.154 167 D CA -0.021 54.006 54.000 0.044 0.000 0.876 167 D CB 1.097 41.965 40.800 0.114 0.000 1.161 167 D HN 0.448 nan 8.370 nan 0.000 0.478 168 E N 4.332 124.563 120.200 0.053 0.000 2.333 168 E HA -0.204 4.152 4.350 0.011 0.000 0.198 168 E C 1.132 177.759 176.600 0.045 0.000 1.007 168 E CA 0.841 57.268 56.400 0.045 0.000 0.845 168 E CB -0.198 29.526 29.700 0.040 0.000 0.766 168 E HN 0.538 nan 8.360 nan 0.000 0.507 169 R N 0.876 121.407 120.500 0.051 0.000 2.300 169 R HA 0.288 4.635 4.340 0.011 0.000 0.199 169 R C 0.837 177.165 176.300 0.046 0.000 0.920 169 R CA 0.393 56.520 56.100 0.045 0.000 1.046 169 R CB 0.184 30.509 30.300 0.042 0.000 0.984 169 R HN 0.067 nan 8.270 nan 0.000 0.493 170 A N 3.699 126.549 122.820 0.050 0.000 2.540 170 A HA 0.136 4.462 4.320 0.011 0.000 0.239 170 A C -1.882 175.746 177.584 0.074 0.000 1.061 170 A CA -1.001 51.066 52.037 0.050 0.000 0.758 170 A CB -0.267 18.758 19.000 0.042 0.000 0.991 170 A HN 0.044 nan 8.150 nan 0.000 0.502 171 P HA 0.110 nan 4.420 nan 0.000 0.271 171 P C -0.600 176.858 177.300 0.264 0.000 1.233 171 P CA 0.023 63.216 63.100 0.156 0.000 0.764 171 P CB 0.433 32.183 31.700 0.084 0.000 0.825 172 K N 1.909 122.430 120.400 0.202 0.000 2.448 172 K HA 0.252 4.579 4.320 0.011 0.000 0.278 172 K C 1.419 178.115 176.600 0.160 0.000 1.009 172 K CA 0.902 57.285 56.287 0.160 0.000 0.995 172 K CB -0.126 32.435 32.500 0.102 0.000 0.917 172 K HN 0.791 nan 8.250 nan 0.000 0.481 173 G N 2.286 111.154 108.800 0.114 0.000 2.268 173 G HA2 -0.290 3.676 3.960 0.011 0.000 0.240 173 G HA3 -0.290 3.676 3.960 0.011 0.000 0.240 173 G C 0.650 175.573 174.900 0.039 0.000 1.010 173 G CA -0.050 45.084 45.100 0.055 0.000 0.618 173 G HN 0.566 nan 8.290 nan 0.000 0.516 174 F N 1.719 121.749 119.950 0.133 0.000 2.512 174 F HA 0.435 4.966 4.527 0.007 0.000 0.296 174 F C 2.854 178.705 175.800 0.085 0.000 1.110 174 F CA 1.418 59.497 58.000 0.130 0.000 1.446 174 F CB -0.222 38.825 39.000 0.079 0.000 1.092 174 F HN 0.343 nan 8.300 nan 0.000 0.554 175 A N 0.755 123.672 122.820 0.162 0.000 1.884 175 A HA -0.218 4.109 4.320 0.011 0.000 0.219 175 A C 2.615 180.158 177.584 -0.068 0.000 1.197 175 A CA 2.236 54.289 52.037 0.027 0.000 0.637 175 A CB -1.588 17.391 19.000 -0.035 0.000 0.827 175 A HN 0.404 nan 8.150 nan 0.000 0.450 176 G N -0.437 108.165 108.800 -0.330 0.000 2.459 176 G HA2 -0.217 3.749 3.960 0.011 0.000 0.217 176 G HA3 -0.217 3.749 3.960 0.011 0.000 0.217 176 G C 1.508 176.411 174.900 0.005 0.000 1.183 176 G CA 1.352 46.169 45.100 -0.472 0.000 0.776 176 G HN 0.513 nan 8.290 nan 0.000 0.552 177 I N 0.794 121.527 120.570 0.272 0.000 2.315 177 I HA -0.051 4.126 4.170 0.011 0.000 0.248 177 I C 2.337 178.581 176.117 0.210 0.000 1.117 177 I CA 0.535 62.018 61.300 0.305 0.000 1.404 177 I CB -0.111 38.077 38.000 0.312 0.000 1.071 177 I HN 0.054 nan 8.210 nan 0.000 0.419 178 I N 0.412 121.096 120.570 0.191 0.000 2.252 178 I HA -0.240 3.936 4.170 0.011 0.000 0.245 178 I C 2.579 178.744 176.117 0.081 0.000 1.102 178 I CA 1.531 62.914 61.300 0.138 0.000 1.385 178 I CB -1.128 36.951 38.000 0.132 0.000 1.064 178 I HN 0.211 nan 8.210 nan 0.000 0.414 179 I N 0.758 121.360 120.570 0.054 0.000 2.226 179 I HA -0.205 3.972 4.170 0.011 0.000 0.245 179 I C 2.677 178.818 176.117 0.040 0.000 1.100 179 I CA 1.548 62.862 61.300 0.022 0.000 1.374 179 I CB -0.845 37.151 38.000 -0.008 0.000 1.057 179 I HN 0.222 nan 8.210 nan 0.000 0.413 180 G N 1.066 109.910 108.800 0.073 0.000 2.421 180 G HA2 -0.185 3.782 3.960 0.011 0.000 0.216 180 G HA3 -0.185 3.782 3.960 0.011 0.000 0.216 180 G C 1.698 176.638 174.900 0.066 0.000 1.171 180 G CA 0.479 45.635 45.100 0.093 0.000 0.775 180 G HN 0.265 nan 8.290 nan 0.000 0.543 181 L N 0.477 121.751 121.223 0.086 0.000 2.141 181 L HA -0.061 4.285 4.340 0.011 0.000 0.209 181 L C 3.134 180.018 176.870 0.024 0.000 1.094 181 L CA 1.332 56.205 54.840 0.055 0.000 0.763 181 L CB -0.716 41.403 42.059 0.099 0.000 0.908 181 L HN 0.175 nan 8.230 nan 0.000 0.437 182 T N -0.450 114.121 114.554 0.027 0.000 2.746 182 T HA -0.146 4.210 4.350 0.011 0.000 0.267 182 T C 2.035 176.727 174.700 -0.014 0.000 1.039 182 T CA 1.230 63.335 62.100 0.007 0.000 1.142 182 T CB -0.161 68.710 68.868 0.005 0.000 0.866 182 T HN 0.058 nan 8.240 nan 0.000 0.444 183 V N 1.684 121.589 119.914 -0.015 0.000 2.343 183 V HA -0.166 3.961 4.120 0.011 0.000 0.247 183 V C 2.879 178.938 176.094 -0.058 0.000 1.051 183 V CA 1.643 63.916 62.300 -0.044 0.000 1.036 183 V CB -1.196 30.611 31.823 -0.028 0.000 0.654 183 V HN 0.526 nan 8.190 nan 0.000 0.451 184 A N 0.516 123.314 122.820 -0.038 0.000 1.908 184 A HA -0.141 4.186 4.320 0.011 0.000 0.218 184 A C 2.414 179.974 177.584 -0.041 0.000 1.181 184 A CA 2.097 54.105 52.037 -0.048 0.000 0.627 184 A CB -1.217 17.722 19.000 -0.101 0.000 0.818 184 A HN 0.537 nan 8.150 nan 0.000 0.445 185 G N -0.195 108.584 108.800 -0.034 0.000 2.402 185 G HA2 -0.141 3.826 3.960 0.011 0.000 0.216 185 G HA3 -0.141 3.826 3.960 0.011 0.000 0.216 185 G C 1.518 176.385 174.900 -0.055 0.000 1.162 185 G CA 1.053 46.134 45.100 -0.031 0.000 0.777 185 G HN 0.485 nan 8.290 nan 0.000 0.539 186 I N 0.465 120.996 120.570 -0.064 0.000 2.226 186 I HA -0.112 4.065 4.170 0.011 0.000 0.245 186 I C 2.598 178.631 176.117 -0.140 0.000 1.100 186 I CA 0.775 62.022 61.300 -0.088 0.000 1.374 186 I CB -0.151 37.802 38.000 -0.077 0.000 1.057 186 I HN 0.135 nan 8.210 nan 0.000 0.413 187 I N 0.253 120.738 120.570 -0.142 0.000 2.315 187 I HA -0.252 3.925 4.170 0.011 0.000 0.248 187 I C 2.481 178.483 176.117 -0.191 0.000 1.117 187 I CA 1.374 62.570 61.300 -0.173 0.000 1.404 187 I CB -0.513 37.420 38.000 -0.111 0.000 1.071 187 I HN 0.229 nan 8.210 nan 0.000 0.419 188 T N -0.017 114.479 114.554 -0.096 0.000 2.720 188 T HA -0.168 4.188 4.350 0.011 0.000 0.268 188 T C 1.876 176.438 174.700 -0.231 0.000 1.037 188 T CA 2.079 64.135 62.100 -0.073 0.000 1.144 188 T CB -0.297 68.565 68.868 -0.010 0.000 0.864 188 T HN 0.381 nan 8.240 nan 0.000 0.444 189 T N 1.544 115.969 114.554 -0.216 0.000 2.814 189 T HA 0.115 4.472 4.350 0.011 0.000 0.254 189 T C 1.506 176.004 174.700 -0.338 0.000 1.037 189 T CA 0.538 62.501 62.100 -0.228 0.000 1.143 189 T CB -0.145 68.640 68.868 -0.139 0.000 0.866 189 T HN 0.068 nan 8.240 nan 0.000 0.431 190 L N 1.282 122.299 121.223 -0.343 0.000 2.567 190 L HA 0.386 4.733 4.340 0.011 0.000 0.225 190 L C 2.457 178.980 176.870 -0.578 0.000 1.119 190 L CA 0.360 54.981 54.840 -0.364 0.000 0.871 190 L CB -1.294 40.633 42.059 -0.220 0.000 1.036 190 L HN 0.305 nan 8.230 nan 0.000 0.459 191 G N -0.070 108.190 108.800 -0.899 0.000 2.476 191 G HA2 -0.365 3.601 3.960 0.011 0.000 0.218 191 G HA3 -0.365 3.601 3.960 0.011 0.000 0.218 191 G C 1.420 175.283 174.900 -1.727 0.000 1.164 191 G CA 0.858 45.116 45.100 -1.404 0.000 0.768 191 G HN 0.441 nan 8.290 nan 0.000 0.560 192 N N -0.415 117.137 118.700 -1.912 0.000 2.434 192 N HA 0.218 4.964 4.740 0.011 0.000 0.196 192 N C 1.647 176.380 175.510 -1.295 0.000 1.183 192 N CA -0.001 51.946 53.050 -1.839 0.000 0.849 192 N CB 0.015 37.806 38.487 -1.159 0.000 0.992 192 N HN 0.426 nan 8.380 nan 0.000 0.460 193 I N -2.072 118.059 120.570 -0.731 0.000 3.393 193 I HA 0.013 4.190 4.170 0.011 0.000 0.250 193 I C 1.404 177.522 176.117 0.002 0.000 1.122 193 I CA 0.397 61.582 61.300 -0.193 0.000 1.484 193 I CB 0.107 38.036 38.000 -0.118 0.000 1.468 193 I HN 0.137 nan 8.210 nan 0.000 0.461 194 S N -0.569 115.114 115.700 -0.028 0.000 2.603 194 S HA 0.385 4.862 4.470 0.011 0.000 0.232 194 S C 1.341 176.083 174.600 0.236 0.000 1.016 194 S CA 0.397 58.689 58.200 0.152 0.000 0.976 194 S CB 1.263 64.520 63.200 0.096 0.000 0.921 194 S HN 0.610 nan 8.310 nan 0.000 0.516 195 G N 1.254 110.113 108.800 0.099 0.000 2.213 195 G HA2 -0.269 3.697 3.960 0.011 0.000 0.236 195 G HA3 -0.269 3.697 3.960 0.011 0.000 0.236 195 G C 0.309 175.191 174.900 -0.030 0.000 0.991 195 G CA 0.096 45.288 45.100 0.154 0.000 0.629 195 G HN 1.660 nan 8.290 nan 0.000 0.517 196 S N -0.745 114.914 115.700 -0.068 0.000 3.572 196 S HA -0.202 4.275 4.470 0.011 0.000 0.394 196 S C 1.663 176.176 174.600 -0.144 0.000 0.923 196 S CA 1.618 59.746 58.200 -0.120 0.000 1.291 196 S CB -1.332 61.736 63.200 -0.219 0.000 0.914 196 S HN 2.247 nan 8.310 nan 0.000 0.545 197 S N 2.211 117.879 115.700 -0.053 0.000 2.335 197 S HA 0.049 4.526 4.470 0.011 0.000 0.217 197 S C 1.544 176.100 174.600 -0.073 0.000 1.032 197 S CA 1.456 59.598 58.200 -0.096 0.000 0.985 197 S CB -0.537 62.630 63.200 -0.055 0.000 0.896 197 S HN 1.452 nan 8.310 nan 0.000 0.445 198 L N -0.059 121.164 121.223 0.000 0.000 4.739 198 L HA -0.195 4.152 4.340 0.011 0.000 0.437 198 L C -0.127 176.745 176.870 0.004 0.000 1.117 198 L CA 0.642 55.477 54.840 -0.009 0.000 0.970 198 L CB -2.367 39.661 42.059 -0.051 0.000 1.965 198 L HN 0.482 nan 8.230 nan 0.000 0.872 199 N N -0.983 117.730 118.700 0.021 0.000 2.572 199 N HA 0.303 5.049 4.740 0.011 0.000 0.287 199 N C -2.121 173.430 175.510 0.068 0.000 1.136 199 N CA -1.373 51.701 53.050 0.039 0.000 0.900 199 N CB 2.012 40.521 38.487 0.037 0.000 1.484 199 N HN -0.349 nan 8.380 nan 0.000 0.526 200 P HA -0.055 nan 4.420 nan 0.000 0.216 200 P C 0.899 178.348 177.300 0.248 0.000 1.150 200 P CA 1.356 64.526 63.100 0.117 0.000 0.837 200 P CB 0.427 32.165 31.700 0.064 0.000 0.786 201 A N -0.091 122.839 122.820 0.185 0.000 1.897 201 A HA -0.153 4.174 4.320 0.011 0.000 0.215 201 A C 2.363 180.080 177.584 0.222 0.000 1.181 201 A CA 1.028 53.199 52.037 0.224 0.000 0.620 201 A CB -1.044 18.045 19.000 0.149 0.000 0.821 201 A HN -0.023 nan 8.150 nan 0.000 0.443 202 R N -0.079 120.506 120.500 0.142 0.000 2.193 202 R HA -0.101 4.246 4.340 0.011 0.000 0.229 202 R C 1.380 177.702 176.300 0.036 0.000 1.110 202 R CA 2.030 58.194 56.100 0.108 0.000 0.988 202 R CB -0.693 29.674 30.300 0.112 0.000 0.871 202 R HN 0.467 nan 8.270 nan 0.000 0.458 203 T N 0.334 114.889 114.554 0.003 0.000 3.010 203 T HA -0.021 4.335 4.350 0.011 0.000 0.252 203 T C 1.252 175.804 174.700 -0.247 0.000 1.047 203 T CA 0.683 62.643 62.100 -0.233 0.000 1.140 203 T CB -0.303 68.352 68.868 -0.355 0.000 0.885 203 T HN 0.236 nan 8.240 nan 0.000 0.464 204 F N 2.585 122.492 119.950 -0.071 0.000 2.091 204 F HA -0.047 4.487 4.527 0.011 0.000 0.299 204 F C 2.304 178.113 175.800 0.015 0.000 1.103 204 F CA 1.559 59.521 58.000 -0.064 0.000 1.228 204 F CB -0.917 38.155 39.000 0.120 0.000 0.984 204 F HN 0.162 nan 8.300 nan 0.000 0.477 205 G N 0.360 109.168 108.800 0.013 0.000 2.514 205 G HA2 -0.249 3.718 3.960 0.011 0.000 0.217 205 G HA3 -0.249 3.718 3.960 0.011 0.000 0.217 205 G C -0.665 174.169 174.900 -0.109 0.000 1.198 205 G CA 1.099 46.159 45.100 -0.066 0.000 0.780 205 G HN 0.316 nan 8.290 nan 0.000 0.565 206 P HA -0.086 nan 4.420 nan 0.000 0.217 206 P C 1.322 178.606 177.300 -0.027 0.000 1.150 206 P CA 0.807 63.888 63.100 -0.031 0.000 0.832 206 P CB -0.070 31.620 31.700 -0.016 0.000 0.787 207 Y N -0.681 119.383 120.300 -0.393 0.000 2.128 207 Y HA -0.156 4.401 4.550 0.011 0.000 0.284 207 Y C 2.256 177.835 175.900 -0.534 0.000 1.154 207 Y CA 0.667 58.359 58.100 -0.681 0.000 1.149 207 Y CB -1.491 36.209 38.460 -1.267 0.000 0.976 207 Y HN -0.134 nan 8.280 nan 0.000 0.505 208 L N 0.573 121.668 121.223 -0.213 0.000 1.994 208 L HA -0.238 4.109 4.340 0.011 0.000 0.208 208 L C 1.688 178.569 176.870 0.018 0.000 1.071 208 L CA 2.086 56.919 54.840 -0.010 0.000 0.745 208 L CB -1.047 40.853 42.059 -0.264 0.000 0.892 208 L HN 0.114 nan 8.230 nan 0.000 0.431 209 N N -0.472 118.258 118.700 0.050 0.000 2.244 209 N HA -0.160 4.586 4.740 0.011 0.000 0.183 209 N C 1.445 177.070 175.510 0.192 0.000 1.016 209 N CA 1.229 54.417 53.050 0.231 0.000 0.866 209 N CB -0.201 38.469 38.487 0.306 0.000 0.980 209 N HN 0.385 nan 8.380 nan 0.000 0.430 210 D N 0.265 120.692 120.400 0.044 0.000 2.144 210 D HA -0.141 4.505 4.640 0.011 0.000 0.199 210 D C 1.810 178.092 176.300 -0.029 0.000 0.984 210 D CA 0.636 54.633 54.000 -0.005 0.000 0.834 210 D CB -0.144 40.588 40.800 -0.114 0.000 0.955 210 D HN 0.318 nan 8.370 nan 0.000 0.465 211 M N 0.018 119.588 119.600 -0.050 0.000 2.099 211 M HA -0.132 4.355 4.480 0.011 0.000 0.262 211 M C 1.936 178.200 176.300 -0.060 0.000 1.067 211 M CA 1.417 56.707 55.300 -0.017 0.000 1.124 211 M CB 0.015 32.692 32.600 0.129 0.000 1.353 211 M HN -0.087 nan 8.290 nan 0.000 0.410 212 I N -0.598 119.887 120.570 -0.143 0.000 2.353 212 I HA -0.212 3.965 4.170 0.011 0.000 0.248 212 I C 1.299 177.088 176.117 -0.546 0.000 1.119 212 I CA 1.172 62.225 61.300 -0.410 0.000 1.417 212 I CB -0.209 37.378 38.000 -0.689 0.000 1.078 212 I HN 0.253 nan 8.210 nan 0.000 0.421 213 F N -0.242 119.731 119.950 0.037 0.000 2.717 213 F HA 0.335 4.869 4.527 0.011 0.000 0.297 213 F C 1.982 177.782 175.800 0.000 0.000 1.113 213 F CA 0.321 58.338 58.000 0.028 0.000 1.319 213 F CB -0.084 38.942 39.000 0.043 0.000 1.097 213 F HN -0.121 nan 8.300 nan 0.000 0.595 214 A N -0.560 122.331 122.820 0.118 0.000 2.382 214 A HA 0.538 4.865 4.320 0.011 0.000 0.228 214 A C 1.867 179.455 177.584 0.008 0.000 1.217 214 A CA 0.517 52.585 52.037 0.052 0.000 0.923 214 A CB -0.634 18.381 19.000 0.024 0.000 0.979 214 A HN 0.451 nan 8.150 nan 0.000 0.515 215 G N -0.053 108.744 108.800 -0.006 0.000 2.187 215 G HA2 -0.241 3.725 3.960 0.011 0.000 0.261 215 G HA3 -0.241 3.725 3.960 0.011 0.000 0.261 215 G C 0.284 175.167 174.900 -0.030 0.000 1.000 215 G CA 0.755 45.844 45.100 -0.018 0.000 0.718 215 G HN 0.667 nan 8.290 nan 0.000 0.519 216 T N 0.591 115.114 114.554 -0.052 0.000 2.767 216 T HA 0.469 4.826 4.350 0.011 0.000 0.288 216 T C -0.476 174.144 174.700 -0.133 0.000 0.963 216 T CA -0.091 61.955 62.100 -0.089 0.000 1.019 216 T CB 1.853 70.652 68.868 -0.116 0.000 0.923 216 T HN 0.237 nan 8.240 nan 0.000 0.468 217 D N 3.364 123.698 120.400 -0.111 0.000 2.454 217 D HA 0.273 4.919 4.640 0.011 0.000 0.225 217 D C 0.387 176.564 176.300 -0.205 0.000 1.081 217 D CA -0.569 53.369 54.000 -0.103 0.000 0.864 217 D CB 0.436 41.249 40.800 0.021 0.000 1.040 217 D HN 0.405 nan 8.370 nan 0.000 0.517 218 L N 2.744 123.657 121.223 -0.515 0.000 2.693 218 L HA 0.249 4.596 4.340 0.011 0.000 0.235 218 L C 1.228 177.867 176.870 -0.386 0.000 1.127 218 L CA -0.438 54.077 54.840 -0.543 0.000 0.914 218 L CB 0.116 41.501 42.059 -1.125 0.000 1.193 218 L HN 0.416 nan 8.230 nan 0.000 0.502 219 W N 1.658 122.909 121.300 -0.082 0.000 2.359 219 W HA -0.229 4.438 4.660 0.011 0.000 0.275 219 W C 2.103 178.741 176.519 0.198 0.000 1.217 219 W CA 1.210 58.655 57.345 0.167 0.000 1.196 219 W CB -0.677 28.836 29.460 0.088 0.000 1.129 219 W HN 0.445 nan 8.180 nan 0.000 0.566 220 N N -1.220 117.583 118.700 0.173 0.000 2.453 220 N HA -0.209 4.538 4.740 0.011 0.000 0.183 220 N C 0.807 176.334 175.510 0.028 0.000 1.041 220 N CA 1.314 54.365 53.050 0.001 0.000 0.900 220 N CB -0.957 37.379 38.487 -0.253 0.000 0.961 220 N HN 0.186 nan 8.380 nan 0.000 0.443 221 Y N -1.816 118.696 120.300 0.353 0.000 2.458 221 Y HA 0.214 4.770 4.550 0.011 0.000 0.254 221 Y C 1.425 177.623 175.900 0.496 0.000 1.120 221 Y CA -0.824 57.505 58.100 0.381 0.000 1.282 221 Y CB -0.382 38.314 38.460 0.393 0.000 1.109 221 Y HN -0.024 nan 8.280 nan 0.000 0.526 222 Y N 1.653 122.345 120.300 0.653 0.000 2.193 222 Y HA -0.333 4.224 4.550 0.011 0.000 0.285 222 Y C 2.610 178.707 175.900 0.328 0.000 1.166 222 Y CA 1.455 59.893 58.100 0.564 0.000 1.181 222 Y CB -0.540 38.327 38.460 0.678 0.000 0.976 222 Y HN 0.198 nan 8.280 nan 0.000 0.520 223 S N -0.521 115.300 115.700 0.201 0.000 2.400 223 S HA -0.238 4.239 4.470 0.011 0.000 0.232 223 S C 2.067 176.566 174.600 -0.169 0.000 1.025 223 S CA 1.562 59.776 58.200 0.023 0.000 0.993 223 S CB -1.098 62.197 63.200 0.158 0.000 0.808 223 S HN 0.542 nan 8.310 nan 0.000 0.478 224 I N 0.086 120.459 120.570 -0.328 0.000 2.208 224 I HA -0.180 3.996 4.170 0.011 0.000 0.245 224 I C 1.753 177.446 176.117 -0.705 0.000 1.097 224 I CA 1.490 62.353 61.300 -0.728 0.000 1.363 224 I CB -0.427 36.906 38.000 -1.111 0.000 1.051 224 I HN 0.289 nan 8.210 nan 0.000 0.413 225 Y N -0.654 119.517 120.300 -0.216 0.000 2.529 225 Y HA 0.067 4.623 4.550 0.011 0.000 0.290 225 Y C 1.794 177.508 175.900 -0.309 0.000 1.177 225 Y CA 0.067 58.026 58.100 -0.236 0.000 1.305 225 Y CB -0.374 37.960 38.460 -0.210 0.000 1.047 225 Y HN -0.063 nan 8.280 nan 0.000 0.522 226 V N -1.171 118.571 119.914 -0.286 0.000 2.721 226 V HA -0.083 4.044 4.120 0.011 0.000 0.236 226 V C 1.965 177.992 176.094 -0.111 0.000 1.116 226 V CA 0.663 62.822 62.300 -0.234 0.000 1.148 226 V CB -0.202 31.444 31.823 -0.296 0.000 0.886 226 V HN 0.182 nan 8.190 nan 0.000 0.490 227 I N 1.251 121.759 120.570 -0.104 0.000 2.202 227 I HA -0.110 4.067 4.170 0.011 0.000 0.242 227 I C 2.626 178.722 176.117 -0.035 0.000 1.091 227 I CA 1.822 63.099 61.300 -0.038 0.000 1.368 227 I CB -0.972 37.026 38.000 -0.004 0.000 1.058 227 I HN 0.426 nan 8.210 nan 0.000 0.410 228 G N 1.831 110.572 108.800 -0.097 0.000 2.514 228 G HA2 -0.200 3.767 3.960 0.011 0.000 0.217 228 G HA3 -0.200 3.767 3.960 0.011 0.000 0.217 228 G C -0.612 174.274 174.900 -0.023 0.000 1.198 228 G CA 0.963 46.018 45.100 -0.076 0.000 0.780 228 G HN 0.297 nan 8.290 nan 0.000 0.565 229 P HA -0.014 nan 4.420 nan 0.000 0.216 229 P C 1.970 179.285 177.300 0.025 0.000 1.153 229 P CA 0.756 63.861 63.100 0.009 0.000 0.848 229 P CB -0.057 31.650 31.700 0.011 0.000 0.787 230 I N -1.322 119.261 120.570 0.022 0.000 2.226 230 I HA -0.201 3.975 4.170 0.011 0.000 0.245 230 I C 2.166 178.322 176.117 0.065 0.000 1.100 230 I CA 1.322 62.650 61.300 0.046 0.000 1.374 230 I CB -0.707 37.319 38.000 0.044 0.000 1.057 230 I HN -0.170 nan 8.210 nan 0.000 0.413 231 V N 1.025 120.975 119.914 0.061 0.000 2.295 231 V HA -0.212 3.915 4.120 0.011 0.000 0.246 231 V C 2.606 178.762 176.094 0.103 0.000 1.049 231 V CA 2.229 64.576 62.300 0.079 0.000 1.024 231 V CB -1.373 30.493 31.823 0.072 0.000 0.648 231 V HN 0.567 nan 8.190 nan 0.000 0.447 232 G N -0.504 108.358 108.800 0.103 0.000 2.418 232 G HA2 -0.213 3.753 3.960 0.011 0.000 0.217 232 G HA3 -0.213 3.753 3.960 0.011 0.000 0.217 232 G C 1.769 176.758 174.900 0.147 0.000 1.158 232 G CA 1.103 46.304 45.100 0.168 0.000 0.771 232 G HN 0.607 nan 8.290 nan 0.000 0.545 233 A N 0.095 122.956 122.820 0.069 0.000 1.877 233 A HA 0.080 4.406 4.320 0.011 0.000 0.216 233 A C 2.613 180.209 177.584 0.020 0.000 1.186 233 A CA 1.874 53.919 52.037 0.013 0.000 0.620 233 A CB -0.691 18.315 19.000 0.009 0.000 0.822 233 A HN 0.259 nan 8.150 nan 0.000 0.443 234 V N 0.218 120.171 119.914 0.064 0.000 2.343 234 V HA -0.242 3.884 4.120 0.011 0.000 0.247 234 V C 2.561 178.702 176.094 0.077 0.000 1.051 234 V CA 1.842 64.184 62.300 0.069 0.000 1.036 234 V CB -0.778 31.102 31.823 0.094 0.000 0.654 234 V HN 0.556 nan 8.190 nan 0.000 0.451 235 L N 0.045 121.345 121.223 0.129 0.000 2.042 235 L HA -0.191 4.155 4.340 0.011 0.000 0.210 235 L C 2.709 179.716 176.870 0.228 0.000 1.076 235 L CA 1.651 56.612 54.840 0.202 0.000 0.749 235 L CB -0.769 41.458 42.059 0.280 0.000 0.893 235 L HN 0.384 nan 8.230 nan 0.000 0.432 236 A N -0.130 122.717 122.820 0.044 0.000 1.898 236 A HA -0.107 4.220 4.320 0.011 0.000 0.216 236 A C 2.538 180.032 177.584 -0.150 0.000 1.181 236 A CA 1.535 53.318 52.037 -0.422 0.000 0.620 236 A CB -0.637 17.890 19.000 -0.788 0.000 0.819 236 A HN 0.387 nan 8.150 nan 0.000 0.442 237 A N -0.127 122.651 122.820 -0.071 0.000 1.877 237 A HA -0.059 4.267 4.320 0.011 0.000 0.216 237 A C 2.166 179.786 177.584 0.061 0.000 1.186 237 A CA 1.543 53.570 52.037 -0.016 0.000 0.620 237 A CB -0.641 18.345 19.000 -0.024 0.000 0.822 237 A HN 0.468 nan 8.150 nan 0.000 0.443 238 L N -0.844 120.417 121.223 0.062 0.000 2.093 238 L HA -0.143 4.204 4.340 0.011 0.000 0.208 238 L C 2.755 179.707 176.870 0.136 0.000 1.085 238 L CA 1.656 56.545 54.840 0.081 0.000 0.755 238 L CB -0.835 41.258 42.059 0.057 0.000 0.904 238 L HN 0.345 nan 8.230 nan 0.000 0.435 239 T N -1.383 113.269 114.554 0.163 0.000 2.777 239 T HA -0.240 4.116 4.350 0.011 0.000 0.266 239 T C 1.711 176.540 174.700 0.215 0.000 1.040 239 T CA 1.327 63.563 62.100 0.227 0.000 1.141 239 T CB -0.344 68.707 68.868 0.305 0.000 0.868 239 T HN 0.287 nan 8.240 nan 0.000 0.444 240 Y N 1.598 121.922 120.300 0.039 0.000 2.181 240 Y HA -0.181 4.374 4.550 0.010 0.000 0.288 240 Y C 2.802 178.714 175.900 0.020 0.000 1.146 240 Y CA 1.748 59.851 58.100 0.005 0.000 1.164 240 Y CB -0.241 38.188 38.460 -0.052 0.000 0.982 240 Y HN 0.177 nan 8.280 nan 0.000 0.515 241 Q N -1.122 118.785 119.800 0.178 0.000 2.096 241 Q HA -0.300 4.047 4.340 0.011 0.000 0.204 241 Q C 2.149 178.174 176.000 0.042 0.000 0.982 241 Q CA 2.063 57.927 55.803 0.101 0.000 0.850 241 Q CB -0.565 28.237 28.738 0.106 0.000 0.901 241 Q HN 0.704 nan 8.270 nan 0.000 0.422 242 Y N 0.714 120.995 120.300 -0.031 0.000 2.133 242 Y HA -0.182 4.375 4.550 0.012 0.000 0.287 242 Y C 1.746 177.599 175.900 -0.078 0.000 1.134 242 Y CA 1.620 59.697 58.100 -0.039 0.000 1.133 242 Y CB -0.390 38.063 38.460 -0.011 0.000 0.987 242 Y HN 0.094 nan 8.280 nan 0.000 0.502 243 L N -0.118 120.917 121.223 -0.313 0.000 2.131 243 L HA -0.176 4.170 4.340 0.011 0.000 0.210 243 L C 2.109 178.737 176.870 -0.402 0.000 1.092 243 L CA 1.940 56.523 54.840 -0.429 0.000 0.759 243 L CB -0.878 41.028 42.059 -0.255 0.000 0.903 243 L HN 0.438 nan 8.230 nan 0.000 0.435 244 T N -4.340 109.982 114.554 -0.388 0.000 3.105 244 T HA 0.122 4.478 4.350 0.011 0.000 0.253 244 T C 0.940 175.523 174.700 -0.195 0.000 1.047 244 T CA 0.064 61.975 62.100 -0.314 0.000 0.944 244 T CB -0.128 68.507 68.868 -0.388 0.000 1.016 244 T HN 0.287 nan 8.240 nan 0.000 0.544 245 S N 0.000 115.585 115.700 -0.192 0.000 2.498 245 S HA 0.000 4.477 4.470 0.011 0.000 0.327 245 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 245 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517