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 1z98_1_A DATA FIRST_RESID 24 DATA SEQUENCE APFFDLGELK LWSFWRAAIA EFIATLLFLY ITVATVIGHS KETVVCGSVG DATA SEQUENCE LLGIAWAFGG MIFVLVYCTA GISGGHINPA VTFGLFLARK VSLLRALVYM DATA SEQUENCE IAQCLGAICG VGLVKAFMKG PYNQFGGGAN SVALGYNKGT ALGAEIIGTF DATA SEQUENCE VLVYTVFSAT DPKRSARDSH VPILAPLPIG FAVFMVHLAT IPITGTGINP DATA SEQUENCE ARSFGAAVIF NSNKVWDDQW IFWVGPFIGA AVAAAYHQYV LRAAAIKALG DATA SEQUENCE S 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.619 177.584 0.058 0.000 1.274 24 A CA 0.000 52.042 52.037 0.009 0.000 0.836 24 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 25 P HA 0.363 nan 4.420 nan 0.000 0.274 25 P C 0.755 178.146 177.300 0.152 0.000 1.237 25 P CA -0.488 62.635 63.100 0.037 0.000 0.793 25 P CB 0.326 31.960 31.700 -0.111 0.000 0.977 26 F N 1.205 121.207 119.950 0.087 0.000 2.154 26 F HA -0.069 4.457 4.527 -0.002 0.000 0.301 26 F C 0.702 176.680 175.800 0.298 0.000 1.087 26 F CA 1.146 59.280 58.000 0.223 0.000 1.274 26 F CB -0.252 38.929 39.000 0.302 0.000 1.009 26 F HN 0.387 nan 8.300 nan 0.000 0.485 27 F N -0.907 119.035 119.950 -0.014 0.000 2.686 27 F HA 0.521 5.046 4.527 -0.004 0.000 0.311 27 F C -1.367 174.414 175.800 -0.032 0.000 1.128 27 F CA -1.366 56.555 58.000 -0.132 0.000 0.946 27 F CB 0.602 39.490 39.000 -0.185 0.000 1.336 27 F HN -0.062 nan 8.300 nan 0.000 0.457 28 D N 0.401 120.755 120.400 -0.077 0.000 2.687 28 D HA 0.385 5.023 4.640 -0.004 0.000 0.264 28 D C 0.458 176.786 176.300 0.046 0.000 1.091 28 D CA -0.836 53.084 54.000 -0.134 0.000 1.123 28 D CB 1.042 41.805 40.800 -0.063 0.000 1.407 28 D HN 0.594 nan 8.370 nan 0.000 0.591 29 L N -0.074 121.165 121.223 0.027 0.000 2.187 29 L HA 0.006 4.343 4.340 -0.004 0.000 0.213 29 L C 2.386 179.287 176.870 0.052 0.000 1.100 29 L CA 1.614 56.499 54.840 0.075 0.000 0.765 29 L CB -0.666 41.422 42.059 0.048 0.000 0.904 29 L HN 0.730 nan 8.230 nan 0.000 0.437 30 G N -0.311 108.485 108.800 -0.007 0.000 2.450 30 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.220 30 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.220 30 G C 1.379 176.227 174.900 -0.085 0.000 1.130 30 G CA 0.498 45.560 45.100 -0.064 0.000 0.760 30 G HN 0.324 nan 8.290 nan 0.000 0.557 31 E N -0.213 119.931 120.200 -0.093 0.000 2.427 31 E HA 0.151 4.498 4.350 -0.004 0.000 0.196 31 E C 2.263 178.933 176.600 0.116 0.000 1.028 31 E CA 0.068 56.353 56.400 -0.192 0.000 0.864 31 E CB -0.006 29.567 29.700 -0.213 0.000 0.813 31 E HN 0.431 nan 8.360 nan 0.000 0.514 32 L N -0.008 121.297 121.223 0.138 0.000 2.558 32 L HA 0.115 4.453 4.340 -0.004 0.000 0.225 32 L C 0.448 177.408 176.870 0.150 0.000 1.128 32 L CA 0.204 55.133 54.840 0.148 0.000 0.868 32 L CB 0.009 42.155 42.059 0.145 0.000 1.006 32 L HN -0.134 nan 8.230 nan 0.000 0.454 33 K N 1.423 121.915 120.400 0.153 0.000 2.121 33 K HA 0.133 4.451 4.320 -0.004 0.000 0.235 33 K C 1.039 177.815 176.600 0.293 0.000 1.200 33 K CA -0.193 56.205 56.287 0.184 0.000 1.115 33 K CB 0.338 32.925 32.500 0.145 0.000 1.474 33 K HN 0.247 nan 8.250 nan 0.000 0.295 34 L N 0.195 121.582 121.223 0.273 0.000 2.056 34 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 34 L C 2.142 179.221 176.870 0.349 0.000 1.078 34 L CA 1.240 56.253 54.840 0.287 0.000 0.749 34 L CB -0.312 41.843 42.059 0.160 0.000 0.901 34 L HN 0.687 nan 8.230 nan 0.000 0.433 35 W N 0.884 122.276 121.300 0.153 0.000 2.318 35 W HA -0.265 4.392 4.660 -0.004 0.000 0.313 35 W C 2.643 179.294 176.519 0.221 0.000 1.221 35 W CA 2.095 59.546 57.345 0.178 0.000 1.266 35 W CB -0.058 29.471 29.460 0.114 0.000 1.150 35 W HN -0.046 nan 8.180 nan 0.000 0.496 36 S N 0.040 116.117 115.700 0.628 0.000 2.387 36 S HA -0.157 4.311 4.470 -0.004 0.000 0.226 36 S C 1.541 176.323 174.600 0.302 0.000 1.026 36 S CA 1.088 59.543 58.200 0.426 0.000 0.972 36 S CB -0.821 62.667 63.200 0.481 0.000 0.814 36 S HN 0.343 nan 8.310 nan 0.000 0.477 37 F N 1.647 121.704 119.950 0.178 0.000 2.146 37 F HA -0.032 4.493 4.527 -0.004 0.000 0.298 37 F C 1.928 177.841 175.800 0.189 0.000 1.096 37 F CA 0.519 58.616 58.000 0.162 0.000 1.275 37 F CB -0.826 38.263 39.000 0.148 0.000 1.008 37 F HN 0.397 nan 8.300 nan 0.000 0.480 38 W N 1.588 122.838 121.300 -0.084 0.000 2.358 38 W HA -0.248 4.410 4.660 -0.004 0.000 0.303 38 W C 2.174 178.566 176.519 -0.212 0.000 1.208 38 W CA 1.495 58.697 57.345 -0.238 0.000 1.274 38 W CB -0.280 29.050 29.460 -0.216 0.000 1.138 38 W HN -0.005 nan 8.180 nan 0.000 0.515 39 R N 0.096 120.414 120.500 -0.302 0.000 2.115 39 R HA -0.062 4.276 4.340 -0.004 0.000 0.226 39 R C 2.554 178.661 176.300 -0.322 0.000 1.100 39 R CA 1.277 57.079 56.100 -0.496 0.000 0.980 39 R CB -0.746 29.202 30.300 -0.586 0.000 0.875 39 R HN 0.127 nan 8.270 nan 0.000 0.445 40 A N 1.350 124.099 122.820 -0.119 0.000 1.908 40 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 40 A C 2.358 179.837 177.584 -0.176 0.000 1.181 40 A CA 1.835 53.840 52.037 -0.054 0.000 0.627 40 A CB -0.717 18.424 19.000 0.235 0.000 0.818 40 A HN 0.393 nan 8.150 nan 0.000 0.445 41 A N -0.139 122.603 122.820 -0.129 0.000 1.902 41 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 41 A C 2.136 179.535 177.584 -0.308 0.000 1.181 41 A CA 1.486 53.407 52.037 -0.193 0.000 0.623 41 A CB -0.605 18.294 19.000 -0.168 0.000 0.818 41 A HN 0.498 nan 8.150 nan 0.000 0.443 42 I N -0.253 120.006 120.570 -0.518 0.000 2.208 42 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 42 I C 2.986 178.973 176.117 -0.217 0.000 1.097 42 I CA 1.115 62.140 61.300 -0.459 0.000 1.363 42 I CB -0.385 37.192 38.000 -0.706 0.000 1.051 42 I HN 0.385 nan 8.210 nan 0.000 0.413 43 A N 0.376 123.043 122.820 -0.256 0.000 1.902 43 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 43 A C 2.230 179.700 177.584 -0.191 0.000 1.181 43 A CA 1.484 53.399 52.037 -0.202 0.000 0.623 43 A CB -0.433 18.443 19.000 -0.206 0.000 0.818 43 A HN 0.363 nan 8.150 nan 0.000 0.443 44 E N -0.977 119.071 120.200 -0.253 0.000 2.077 44 E HA -0.175 4.173 4.350 -0.004 0.000 0.193 44 E C 1.774 178.315 176.600 -0.099 0.000 0.989 44 E CA 1.177 57.432 56.400 -0.242 0.000 0.800 44 E CB -0.473 28.970 29.700 -0.428 0.000 0.746 44 E HN 0.716 nan 8.360 nan 0.000 0.452 45 F N 1.877 121.718 119.950 -0.183 0.000 2.069 45 F HA -0.220 4.304 4.527 -0.004 0.000 0.298 45 F C 2.138 177.886 175.800 -0.087 0.000 1.113 45 F CA 1.251 59.183 58.000 -0.113 0.000 1.214 45 F CB -0.173 38.743 39.000 -0.140 0.000 0.978 45 F HN -0.110 nan 8.300 nan 0.000 0.474 46 I N 0.965 121.420 120.570 -0.192 0.000 2.286 46 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 46 I C 2.728 178.715 176.117 -0.216 0.000 1.115 46 I CA 1.470 62.617 61.300 -0.255 0.000 1.392 46 I CB -2.157 35.784 38.000 -0.098 0.000 1.065 46 I HN 0.322 nan 8.210 nan 0.000 0.418 47 A N 0.347 123.074 122.820 -0.156 0.000 1.898 47 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 47 A C 2.392 179.940 177.584 -0.060 0.000 1.181 47 A CA 2.185 54.159 52.037 -0.105 0.000 0.620 47 A CB -0.971 17.960 19.000 -0.115 0.000 0.819 47 A HN 0.412 nan 8.150 nan 0.000 0.442 48 T N 0.204 114.710 114.554 -0.081 0.000 2.821 48 T HA -0.069 4.279 4.350 -0.004 0.000 0.267 48 T C 1.859 176.551 174.700 -0.013 0.000 1.046 48 T CA 1.181 63.297 62.100 0.026 0.000 1.139 48 T CB -0.374 68.507 68.868 0.022 0.000 0.871 48 T HN 0.402 nan 8.240 nan 0.000 0.454 49 L N 0.793 121.887 121.223 -0.215 0.000 1.989 49 L HA -0.072 4.265 4.340 -0.004 0.000 0.211 49 L C 2.248 179.062 176.870 -0.093 0.000 1.071 49 L CA 1.520 56.214 54.840 -0.243 0.000 0.749 49 L CB -0.360 41.412 42.059 -0.478 0.000 0.890 49 L HN 0.240 nan 8.230 nan 0.000 0.431 50 L N -1.140 120.041 121.223 -0.069 0.000 2.083 50 L HA -0.250 4.088 4.340 -0.004 0.000 0.209 50 L C 2.547 179.470 176.870 0.089 0.000 1.083 50 L CA 1.228 56.078 54.840 0.017 0.000 0.752 50 L CB -0.760 41.295 42.059 -0.006 0.000 0.899 50 L HN 0.314 nan 8.230 nan 0.000 0.433 51 F N 0.589 120.491 119.950 -0.079 0.000 2.069 51 F HA -0.253 4.271 4.527 -0.004 0.000 0.298 51 F C 2.252 177.976 175.800 -0.127 0.000 1.113 51 F CA 1.540 59.484 58.000 -0.094 0.000 1.214 51 F CB -0.307 38.658 39.000 -0.058 0.000 0.978 51 F HN -0.141 nan 8.300 nan 0.000 0.474 52 L N -0.660 120.448 121.223 -0.192 0.000 2.046 52 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 52 L C 2.427 179.151 176.870 -0.243 0.000 1.077 52 L CA 1.978 56.640 54.840 -0.297 0.000 0.747 52 L CB -1.826 40.151 42.059 -0.136 0.000 0.896 52 L HN 0.329 nan 8.230 nan 0.000 0.432 53 Y N 0.621 120.790 120.300 -0.217 0.000 2.097 53 Y HA -0.263 4.285 4.550 -0.004 0.000 0.282 53 Y C 2.603 178.389 175.900 -0.189 0.000 1.152 53 Y CA 1.646 59.631 58.100 -0.193 0.000 1.136 53 Y CB -0.106 38.253 38.460 -0.169 0.000 0.975 53 Y HN -0.005 nan 8.280 nan 0.000 0.498 54 I N 0.320 120.722 120.570 -0.280 0.000 2.252 54 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 54 I C 2.502 178.335 176.117 -0.474 0.000 1.102 54 I CA 2.086 63.172 61.300 -0.358 0.000 1.385 54 I CB -1.835 36.092 38.000 -0.121 0.000 1.064 54 I HN 0.474 nan 8.210 nan 0.000 0.414 55 T N -1.085 113.105 114.554 -0.607 0.000 2.770 55 T HA -0.044 4.304 4.350 -0.004 0.000 0.263 55 T C 1.993 176.332 174.700 -0.603 0.000 1.039 55 T CA 1.012 62.576 62.100 -0.894 0.000 1.142 55 T CB -0.959 66.797 68.868 -1.854 0.000 0.868 55 T HN 0.087 nan 8.240 nan 0.000 0.435 56 V N 2.333 121.969 119.914 -0.462 0.000 2.358 56 V HA -0.012 4.106 4.120 -0.004 0.000 0.246 56 V C 3.284 179.246 176.094 -0.219 0.000 1.047 56 V CA 1.440 63.593 62.300 -0.244 0.000 1.035 56 V CB -1.447 30.296 31.823 -0.134 0.000 0.658 56 V HN 0.678 nan 8.190 nan 0.000 0.452 57 A N -0.044 122.562 122.820 -0.357 0.000 1.940 57 A HA -0.264 4.053 4.320 -0.004 0.000 0.219 57 A C 2.394 179.852 177.584 -0.209 0.000 1.176 57 A CA 2.649 54.494 52.037 -0.319 0.000 0.631 57 A CB -1.000 17.631 19.000 -0.615 0.000 0.814 57 A HN 0.509 nan 8.150 nan 0.000 0.446 58 T N -0.542 113.868 114.554 -0.239 0.000 2.788 58 T HA -0.095 4.253 4.350 -0.004 0.000 0.268 58 T C 1.864 176.518 174.700 -0.076 0.000 1.044 58 T CA 1.473 63.482 62.100 -0.151 0.000 1.139 58 T CB -0.358 68.405 68.868 -0.175 0.000 0.867 58 T HN 0.176 nan 8.240 nan 0.000 0.454 59 V N 1.725 121.590 119.914 -0.082 0.000 2.270 59 V HA -0.116 4.002 4.120 -0.004 0.000 0.245 59 V C 2.478 178.564 176.094 -0.012 0.000 1.043 59 V CA 1.195 63.491 62.300 -0.007 0.000 1.014 59 V CB -0.493 31.332 31.823 0.003 0.000 0.645 59 V HN 0.408 nan 8.190 nan 0.000 0.447 60 I N 1.132 121.672 120.570 -0.049 0.000 2.252 60 I HA -0.133 4.035 4.170 -0.004 0.000 0.245 60 I C 2.689 178.747 176.117 -0.098 0.000 1.102 60 I CA 1.934 63.203 61.300 -0.051 0.000 1.385 60 I CB -2.029 35.987 38.000 0.027 0.000 1.064 60 I HN 0.382 nan 8.210 nan 0.000 0.414 61 G N 0.091 108.852 108.800 -0.064 0.000 2.469 61 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.220 61 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.220 61 G C 1.646 176.497 174.900 -0.082 0.000 1.136 61 G CA 1.476 46.536 45.100 -0.067 0.000 0.759 61 G HN 0.522 nan 8.290 nan 0.000 0.562 62 H N 0.581 119.568 119.070 -0.138 0.000 2.363 62 H HA 0.075 4.629 4.556 -0.004 0.000 0.301 62 H C 2.671 177.865 175.328 -0.223 0.000 1.074 62 H CA 1.896 57.861 56.048 -0.139 0.000 1.354 62 H CB -0.141 29.566 29.762 -0.091 0.000 1.397 62 H HN 0.249 nan 8.280 nan 0.000 0.516 63 S N 0.667 116.091 115.700 -0.460 0.000 2.368 63 S HA -0.159 4.309 4.470 -0.004 0.000 0.225 63 S C 1.878 175.772 174.600 -1.177 0.000 1.030 63 S CA 1.445 59.222 58.200 -0.704 0.000 0.999 63 S CB -0.199 62.754 63.200 -0.412 0.000 0.844 63 S HN 0.726 nan 8.310 nan 0.000 0.459 64 K N 1.605 121.372 120.400 -1.055 0.000 2.439 64 K HA 0.014 4.332 4.320 -0.004 0.000 0.197 64 K C 0.480 176.806 176.600 -0.457 0.000 1.041 64 K CA 0.607 56.328 56.287 -0.942 0.000 0.970 64 K CB -0.038 32.231 32.500 -0.386 0.000 0.773 64 K HN 0.107 nan 8.250 nan 0.000 0.479 65 E N 2.423 122.392 120.200 -0.385 0.000 2.366 65 E HA -0.038 4.310 4.350 -0.004 0.000 0.266 65 E C 0.627 177.122 176.600 -0.176 0.000 1.015 65 E CA 0.229 56.497 56.400 -0.220 0.000 0.906 65 E CB 1.240 30.833 29.700 -0.179 0.000 0.979 65 E HN 0.309 nan 8.360 nan 0.000 0.443 66 T N 0.729 115.223 114.554 -0.100 0.000 2.937 66 T HA 0.025 4.372 4.350 -0.004 0.000 0.260 66 T C 0.812 175.484 174.700 -0.047 0.000 1.051 66 T CA 0.372 62.436 62.100 -0.059 0.000 1.141 66 T CB -0.114 68.740 68.868 -0.024 0.000 0.879 66 T HN 0.199 nan 8.240 nan 0.000 0.459 67 V N 3.233 123.121 119.914 -0.043 0.000 2.585 67 V HA 0.173 4.291 4.120 -0.004 0.000 0.296 67 V C 0.824 176.898 176.094 -0.032 0.000 1.035 67 V CA -0.806 61.477 62.300 -0.029 0.000 1.084 67 V CB 0.671 32.481 31.823 -0.022 0.000 0.953 67 V HN 0.289 nan 8.190 nan 0.000 0.483 68 V N 4.914 124.816 119.914 -0.020 0.000 2.673 68 V HA -0.018 4.100 4.120 -0.004 0.000 0.303 68 V C 1.068 177.162 176.094 -0.000 0.000 1.046 68 V CA 0.246 62.540 62.300 -0.011 0.000 1.126 68 V CB 0.334 32.155 31.823 -0.003 0.000 0.934 68 V HN 1.331 nan 8.190 nan 0.000 0.487 69 C N 2.770 122.078 119.300 0.013 0.000 4.185 69 C HA -0.164 4.293 4.460 -0.004 0.000 0.297 69 C C 1.705 176.705 174.990 0.016 0.000 1.463 69 C CA 0.212 59.244 59.018 0.024 0.000 2.032 69 C CB -2.650 25.103 27.740 0.021 0.000 1.282 69 C HN 1.167 nan 8.230 nan 0.000 0.770 70 G N -0.161 108.641 108.800 0.004 0.000 3.042 70 G HA2 0.405 4.362 3.960 -0.004 0.000 0.212 70 G HA3 0.405 4.362 3.960 -0.004 0.000 0.212 70 G C 0.545 175.447 174.900 0.003 0.000 1.166 70 G CA 0.956 46.053 45.100 -0.005 0.000 0.767 70 G HN 0.996 nan 8.290 nan 0.000 0.546 71 S N -1.157 114.564 115.700 0.036 0.000 2.801 71 S HA 0.405 4.873 4.470 -0.004 0.000 0.312 71 S C 1.374 176.020 174.600 0.077 0.000 1.112 71 S CA 0.176 58.419 58.200 0.071 0.000 0.943 71 S CB 1.327 64.624 63.200 0.162 0.000 1.269 71 S HN 0.480 nan 8.310 nan 0.000 0.558 72 V N -1.402 118.556 119.914 0.073 0.000 3.217 72 V HA 0.516 4.634 4.120 -0.004 0.000 0.264 72 V C 1.293 177.393 176.094 0.010 0.000 1.135 72 V CA 0.689 63.008 62.300 0.031 0.000 1.142 72 V CB -1.807 30.020 31.823 0.007 0.000 0.754 72 V HN 1.977 nan 8.190 nan 0.000 0.484 73 G N -0.237 108.559 108.800 -0.007 0.000 2.795 73 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.664 73 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.664 73 G C -0.245 174.447 174.900 -0.347 0.000 1.381 73 G CA -0.168 44.857 45.100 -0.125 0.000 0.853 73 G HN 0.355 nan 8.290 nan 0.000 0.545 74 L N -0.074 120.961 121.223 -0.313 0.000 2.127 74 L HA -0.027 4.311 4.340 -0.004 0.000 0.211 74 L C 2.931 179.769 176.870 -0.053 0.000 1.089 74 L CA 2.497 57.216 54.840 -0.202 0.000 0.757 74 L CB -0.769 41.225 42.059 -0.109 0.000 0.899 74 L HN 0.711 nan 8.230 nan 0.000 0.434 75 L N -0.446 120.781 121.223 0.006 0.000 2.017 75 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 75 L C 2.392 179.375 176.870 0.188 0.000 1.073 75 L CA 2.197 57.104 54.840 0.111 0.000 0.745 75 L CB -1.479 40.669 42.059 0.149 0.000 0.894 75 L HN 0.246 nan 8.230 nan 0.000 0.432 76 G N -0.277 108.603 108.800 0.132 0.000 2.440 76 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.218 76 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.218 76 G C 1.662 176.618 174.900 0.092 0.000 1.154 76 G CA 1.277 46.453 45.100 0.126 0.000 0.767 76 G HN 0.496 nan 8.290 nan 0.000 0.552 77 I N 1.310 121.896 120.570 0.028 0.000 2.179 77 I HA -0.173 3.994 4.170 -0.004 0.000 0.242 77 I C 3.319 179.552 176.117 0.193 0.000 1.088 77 I CA 0.977 62.323 61.300 0.076 0.000 1.357 77 I CB -0.290 37.733 38.000 0.038 0.000 1.051 77 I HN 0.246 nan 8.210 nan 0.000 0.409 78 A N 0.143 123.058 122.820 0.158 0.000 1.908 78 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 78 A C 2.076 179.743 177.584 0.138 0.000 1.181 78 A CA 1.564 53.707 52.037 0.177 0.000 0.627 78 A CB -1.235 17.883 19.000 0.197 0.000 0.818 78 A HN 0.581 nan 8.150 nan 0.000 0.445 79 W N -0.425 120.849 121.300 -0.044 0.000 2.363 79 W HA -0.084 4.573 4.660 -0.004 0.000 0.296 79 W C 2.758 179.137 176.519 -0.234 0.000 1.212 79 W CA 1.174 58.284 57.345 -0.391 0.000 1.260 79 W CB -0.012 29.209 29.460 -0.399 0.000 1.131 79 W HN 0.425 nan 8.180 nan 0.000 0.530 80 A N -0.374 122.495 122.820 0.082 0.000 1.902 80 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 80 A C 1.655 179.170 177.584 -0.115 0.000 1.181 80 A CA 1.505 53.493 52.037 -0.081 0.000 0.623 80 A CB -1.204 17.658 19.000 -0.230 0.000 0.818 80 A HN 0.296 nan 8.150 nan 0.000 0.443 81 F N 0.093 119.974 119.950 -0.114 0.000 2.113 81 F HA 0.025 4.550 4.527 -0.004 0.000 0.297 81 F C 2.709 178.544 175.800 0.058 0.000 1.103 81 F CA 1.278 59.233 58.000 -0.074 0.000 1.248 81 F CB -0.836 37.789 39.000 -0.625 0.000 0.999 81 F HN 0.285 nan 8.300 nan 0.000 0.475 82 G N -0.404 108.480 108.800 0.140 0.000 2.404 82 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.215 82 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.215 82 G C 2.018 177.002 174.900 0.141 0.000 1.174 82 G CA 0.802 45.964 45.100 0.104 0.000 0.780 82 G HN 0.503 nan 8.290 nan 0.000 0.537 83 G N 0.341 109.233 108.800 0.155 0.000 2.422 83 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.218 83 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.218 83 G C 1.818 176.834 174.900 0.194 0.000 1.146 83 G CA 1.006 46.239 45.100 0.220 0.000 0.769 83 G HN 0.248 nan 8.290 nan 0.000 0.547 84 M N 0.470 120.156 119.600 0.144 0.000 2.175 84 M HA 0.093 4.570 4.480 -0.004 0.000 0.264 84 M C 2.501 178.835 176.300 0.057 0.000 1.063 84 M CA 0.632 56.007 55.300 0.125 0.000 1.119 84 M CB -0.712 32.031 32.600 0.237 0.000 1.377 84 M HN 0.110 nan 8.290 nan 0.000 0.415 85 I N -0.371 120.221 120.570 0.037 0.000 2.252 85 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 85 I C 2.416 178.569 176.117 0.061 0.000 1.102 85 I CA 1.214 62.456 61.300 -0.096 0.000 1.385 85 I CB -1.366 36.575 38.000 -0.099 0.000 1.064 85 I HN 0.174 nan 8.210 nan 0.000 0.414 86 F N 1.943 121.912 119.950 0.031 0.000 2.065 86 F HA -0.239 4.285 4.527 -0.004 0.000 0.298 86 F C 2.466 178.311 175.800 0.075 0.000 1.112 86 F CA 1.765 59.808 58.000 0.073 0.000 1.212 86 F CB -0.948 38.112 39.000 0.099 0.000 0.975 86 F HN -0.133 nan 8.300 nan 0.000 0.476 87 V N 1.028 120.743 119.914 -0.332 0.000 2.287 87 V HA -0.314 3.804 4.120 -0.004 0.000 0.248 87 V C 2.609 178.593 176.094 -0.183 0.000 1.053 87 V CA 2.199 64.248 62.300 -0.419 0.000 1.027 87 V CB -0.798 30.904 31.823 -0.201 0.000 0.646 87 V HN 0.432 nan 8.190 nan 0.000 0.447 88 L N -0.671 120.486 121.223 -0.110 0.000 2.072 88 L HA -0.105 4.232 4.340 -0.004 0.000 0.205 88 L C 2.449 179.271 176.870 -0.081 0.000 1.079 88 L CA 0.946 55.732 54.840 -0.090 0.000 0.752 88 L CB -0.661 41.332 42.059 -0.109 0.000 0.906 88 L HN 0.180 nan 8.230 nan 0.000 0.436 89 V N -0.835 119.042 119.914 -0.062 0.000 2.343 89 V HA -0.345 3.772 4.120 -0.004 0.000 0.247 89 V C 2.267 178.345 176.094 -0.027 0.000 1.051 89 V CA 1.882 64.166 62.300 -0.027 0.000 1.036 89 V CB -0.771 31.069 31.823 0.028 0.000 0.654 89 V HN 0.391 nan 8.190 nan 0.000 0.451 90 Y N 0.544 120.749 120.300 -0.158 0.000 2.114 90 Y HA -0.349 4.199 4.550 -0.004 0.000 0.282 90 Y C 2.545 178.364 175.900 -0.135 0.000 1.165 90 Y CA 2.235 60.229 58.100 -0.177 0.000 1.148 90 Y CB -0.519 37.715 38.460 -0.376 0.000 0.972 90 Y HN 0.271 nan 8.280 nan 0.000 0.504 91 C N -0.699 118.563 119.300 -0.063 0.000 2.467 91 C HA -0.056 4.401 4.460 -0.004 0.000 0.279 91 C C 2.477 177.377 174.990 -0.150 0.000 1.347 91 C CA 1.567 60.521 59.018 -0.107 0.000 1.748 91 C CB -1.331 26.388 27.740 -0.034 0.000 1.977 91 C HN 0.787 nan 8.230 nan 0.000 0.501 92 T N -2.059 112.414 114.554 -0.135 0.000 3.023 92 T HA 0.319 4.667 4.350 -0.004 0.000 0.253 92 T C 1.745 176.372 174.700 -0.122 0.000 1.038 92 T CA 0.865 62.886 62.100 -0.132 0.000 0.962 92 T CB -0.144 68.640 68.868 -0.140 0.000 1.018 92 T HN 0.331 nan 8.240 nan 0.000 0.521 93 A N 2.053 124.804 122.820 -0.116 0.000 1.892 93 A HA 0.134 4.452 4.320 -0.004 0.000 0.218 93 A C 2.532 180.075 177.584 -0.068 0.000 1.188 93 A CA 1.834 53.825 52.037 -0.076 0.000 0.631 93 A CB -1.567 17.393 19.000 -0.067 0.000 0.822 93 A HN 0.628 nan 8.150 nan 0.000 0.447 94 G N -1.239 107.504 108.800 -0.096 0.000 2.598 94 G HA2 0.122 4.080 3.960 -0.004 0.000 0.215 94 G HA3 0.122 4.080 3.960 -0.004 0.000 0.215 94 G C 1.159 176.038 174.900 -0.036 0.000 1.131 94 G CA 0.922 45.985 45.100 -0.061 0.000 0.785 94 G HN 0.406 nan 8.290 nan 0.000 0.539 95 I N 0.954 121.491 120.570 -0.056 0.000 2.899 95 I HA 0.045 4.213 4.170 -0.004 0.000 0.257 95 I C 2.492 178.589 176.117 -0.033 0.000 1.115 95 I CA 1.511 62.784 61.300 -0.045 0.000 1.451 95 I CB -0.669 37.279 38.000 -0.085 0.000 1.251 95 I HN 0.256 nan 8.210 nan 0.000 0.456 96 S N -0.546 115.106 115.700 -0.080 0.000 2.520 96 S HA 0.396 4.864 4.470 -0.004 0.000 0.219 96 S C 1.572 176.132 174.600 -0.065 0.000 1.028 96 S CA 0.535 58.685 58.200 -0.082 0.000 0.921 96 S CB 1.187 64.182 63.200 -0.341 0.000 0.844 96 S HN 0.535 nan 8.310 nan 0.000 0.495 97 G N 1.072 109.829 108.800 -0.071 0.000 2.213 97 G HA2 0.138 4.095 3.960 -0.004 0.000 0.226 97 G HA3 0.138 4.095 3.960 -0.004 0.000 0.226 97 G C 0.938 175.851 174.900 0.022 0.000 0.992 97 G CA 0.027 45.116 45.100 -0.017 0.000 0.632 97 G HN 1.833 nan 8.290 nan 0.000 0.511 98 G N -0.534 108.210 108.800 -0.093 0.000 2.353 98 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.294 98 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.294 98 G C 0.479 175.453 174.900 0.122 0.000 1.077 98 G CA 1.327 46.413 45.100 -0.024 0.000 1.098 98 G HN 1.029 nan 8.290 nan 0.000 0.511 99 H N 0.228 119.259 119.070 -0.065 0.000 2.361 99 H HA 0.128 4.681 4.556 -0.004 0.000 0.308 99 H C 2.035 177.320 175.328 -0.072 0.000 1.053 99 H CA 0.127 56.156 56.048 -0.032 0.000 1.377 99 H CB 0.317 30.121 29.762 0.070 0.000 1.434 99 H HN 0.552 nan 8.280 nan 0.000 0.548 100 I N 0.760 121.350 120.570 0.033 0.000 5.761 100 I HA -0.283 3.885 4.170 -0.004 0.000 0.135 100 I C -0.265 175.855 176.117 0.004 0.000 1.816 100 I CA 0.572 61.841 61.300 -0.051 0.000 2.044 100 I CB -2.568 35.307 38.000 -0.208 0.000 3.387 100 I HN 0.542 nan 8.210 nan 0.000 0.171 101 N N 0.247 118.996 118.700 0.082 0.000 3.063 101 N HA 0.285 5.022 4.740 -0.004 0.000 0.242 101 N C -2.233 173.355 175.510 0.129 0.000 1.146 101 N CA -1.046 52.057 53.050 0.088 0.000 0.974 101 N CB 1.766 40.276 38.487 0.038 0.000 1.584 101 N HN -0.307 nan 8.380 nan 0.000 0.636 102 P HA -0.045 nan 4.420 nan 0.000 0.219 102 P C 0.937 178.329 177.300 0.154 0.000 1.146 102 P CA 1.351 64.586 63.100 0.224 0.000 0.808 102 P CB 0.341 32.218 31.700 0.295 0.000 0.779 103 A N -0.900 121.997 122.820 0.128 0.000 1.968 103 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 103 A C 2.254 179.844 177.584 0.010 0.000 1.169 103 A CA 1.288 53.355 52.037 0.051 0.000 0.638 103 A CB -1.483 17.607 19.000 0.150 0.000 0.812 103 A HN 0.024 nan 8.150 nan 0.000 0.446 104 V N -0.307 119.593 119.914 -0.022 0.000 2.270 104 V HA -0.213 3.904 4.120 -0.004 0.000 0.245 104 V C 2.744 178.693 176.094 -0.243 0.000 1.043 104 V CA 2.483 64.686 62.300 -0.162 0.000 1.014 104 V CB -1.297 30.415 31.823 -0.185 0.000 0.645 104 V HN 0.575 nan 8.190 nan 0.000 0.447 105 T N 0.311 114.814 114.554 -0.086 0.000 2.699 105 T HA -0.238 4.110 4.350 -0.004 0.000 0.268 105 T C 1.704 176.460 174.700 0.093 0.000 1.036 105 T CA 2.142 64.284 62.100 0.070 0.000 1.147 105 T CB -0.438 68.649 68.868 0.365 0.000 0.862 105 T HN 0.399 nan 8.240 nan 0.000 0.446 106 F N 2.052 121.927 119.950 -0.124 0.000 2.075 106 F HA 0.026 4.551 4.527 -0.004 0.000 0.297 106 F C 2.456 178.249 175.800 -0.011 0.000 1.113 106 F CA 1.208 59.106 58.000 -0.170 0.000 1.218 106 F CB -1.078 37.479 39.000 -0.739 0.000 0.984 106 F HN 0.171 nan 8.300 nan 0.000 0.472 107 G N 0.685 109.404 108.800 -0.135 0.000 2.476 107 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.218 107 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.218 107 G C 1.844 176.714 174.900 -0.048 0.000 1.164 107 G CA 1.261 46.299 45.100 -0.104 0.000 0.768 107 G HN 0.444 nan 8.290 nan 0.000 0.560 108 L N -0.714 120.400 121.223 -0.182 0.000 2.083 108 L HA 0.024 4.361 4.340 -0.004 0.000 0.209 108 L C 2.556 179.427 176.870 0.001 0.000 1.083 108 L CA 1.008 55.757 54.840 -0.152 0.000 0.752 108 L CB -0.423 41.478 42.059 -0.263 0.000 0.899 108 L HN 0.287 nan 8.230 nan 0.000 0.433 109 F N 0.769 120.648 119.950 -0.117 0.000 2.102 109 F HA -0.218 4.307 4.527 -0.003 0.000 0.298 109 F C 2.157 177.889 175.800 -0.114 0.000 1.105 109 F CA 1.497 59.445 58.000 -0.086 0.000 1.239 109 F CB -0.277 38.695 39.000 -0.047 0.000 0.991 109 F HN -0.134 nan 8.300 nan 0.000 0.474 110 L N 0.337 121.323 121.223 -0.395 0.000 2.079 110 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 110 L C 2.559 179.265 176.870 -0.273 0.000 1.081 110 L CA 1.228 55.793 54.840 -0.458 0.000 0.752 110 L CB -1.155 40.684 42.059 -0.366 0.000 0.896 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 A N -0.562 122.203 122.820 -0.092 0.000 2.238 111 A HA 0.010 4.328 4.320 -0.004 0.000 0.208 111 A C 1.176 178.740 177.584 -0.034 0.000 1.177 111 A CA -0.026 52.019 52.037 0.014 0.000 0.804 111 A CB -0.359 18.790 19.000 0.248 0.000 0.823 111 A HN 0.451 nan 8.150 nan 0.000 0.482 112 R N -1.774 118.634 120.500 -0.153 0.000 3.641 112 R HA -0.154 4.183 4.340 -0.004 0.000 0.286 112 R C 0.561 176.838 176.300 -0.039 0.000 1.153 112 R CA 1.111 57.129 56.100 -0.137 0.000 0.775 112 R CB -1.396 28.833 30.300 -0.118 0.000 1.215 112 R HN 0.387 nan 8.270 nan 0.000 0.474 113 K N -0.314 120.086 120.400 -0.001 0.000 2.352 113 K HA 0.186 4.504 4.320 -0.004 0.000 0.194 113 K C 0.491 177.119 176.600 0.046 0.000 1.038 113 K CA 0.599 56.906 56.287 0.033 0.000 1.023 113 K CB 0.903 33.426 32.500 0.039 0.000 0.840 113 K HN 0.047 nan 8.250 nan 0.000 0.519 114 V N 2.016 121.967 119.914 0.061 0.000 2.656 114 V HA 0.164 4.282 4.120 -0.004 0.000 0.307 114 V C 0.142 176.322 176.094 0.144 0.000 1.051 114 V CA -1.117 61.228 62.300 0.075 0.000 0.893 114 V CB 1.950 33.839 31.823 0.110 0.000 0.999 114 V HN 0.222 nan 8.190 nan 0.000 0.426 115 S N 3.983 119.718 115.700 0.059 0.000 2.600 115 S HA 0.246 4.714 4.470 -0.004 0.000 0.265 115 S C 0.987 175.695 174.600 0.179 0.000 1.325 115 S CA -0.237 58.031 58.200 0.113 0.000 1.002 115 S CB 0.871 64.063 63.200 -0.013 0.000 0.921 115 S HN 0.672 nan 8.310 nan 0.000 0.554 116 L N 1.370 122.745 121.223 0.253 0.000 2.012 116 L HA -0.021 4.316 4.340 -0.004 0.000 0.210 116 L C 2.210 178.991 176.870 -0.148 0.000 1.073 116 L CA 1.816 56.696 54.840 0.066 0.000 0.748 116 L CB -1.295 40.957 42.059 0.320 0.000 0.891 116 L HN 0.841 nan 8.230 nan 0.000 0.431 117 L N -0.131 120.840 121.223 -0.420 0.000 2.012 117 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 117 L C 2.767 179.577 176.870 -0.100 0.000 1.073 117 L CA 2.192 56.749 54.840 -0.473 0.000 0.748 117 L CB -0.823 40.837 42.059 -0.664 0.000 0.891 117 L HN 0.394 nan 8.230 nan 0.000 0.431 118 R N -0.688 119.716 120.500 -0.159 0.000 2.073 118 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 118 R C 2.209 178.380 176.300 -0.214 0.000 1.134 118 R CA 1.409 57.390 56.100 -0.199 0.000 0.952 118 R CB -0.468 29.536 30.300 -0.493 0.000 0.850 118 R HN 0.514 nan 8.270 nan 0.000 0.433 119 A N 1.229 123.960 122.820 -0.147 0.000 1.884 119 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 119 A C 2.208 179.839 177.584 0.078 0.000 1.197 119 A CA 1.732 53.745 52.037 -0.039 0.000 0.637 119 A CB -0.743 18.191 19.000 -0.110 0.000 0.827 119 A HN 0.380 nan 8.150 nan 0.000 0.450 120 L N -0.891 120.367 121.223 0.059 0.000 2.056 120 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 120 L C 2.551 179.536 176.870 0.193 0.000 1.078 120 L CA 0.968 55.886 54.840 0.131 0.000 0.749 120 L CB -0.566 41.568 42.059 0.126 0.000 0.901 120 L HN 0.256 nan 8.230 nan 0.000 0.433 121 V N -0.965 119.078 119.914 0.215 0.000 2.332 121 V HA -0.321 3.797 4.120 -0.004 0.000 0.248 121 V C 2.374 178.688 176.094 0.365 0.000 1.055 121 V CA 1.752 64.206 62.300 0.257 0.000 1.038 121 V CB -0.638 31.351 31.823 0.278 0.000 0.651 121 V HN 0.293 nan 8.190 nan 0.000 0.450 122 Y N -0.262 120.142 120.300 0.173 0.000 2.128 122 Y HA -0.203 4.345 4.550 -0.004 0.000 0.284 122 Y C 2.550 178.552 175.900 0.170 0.000 1.154 122 Y CA 1.228 59.422 58.100 0.156 0.000 1.149 122 Y CB -0.850 37.709 38.460 0.165 0.000 0.976 122 Y HN 0.224 nan 8.280 nan 0.000 0.505 123 M N -1.143 118.673 119.600 0.360 0.000 2.213 123 M HA -0.207 4.271 4.480 -0.004 0.000 0.263 123 M C 2.095 178.560 176.300 0.274 0.000 1.062 123 M CA 1.616 57.102 55.300 0.309 0.000 1.105 123 M CB -0.539 32.255 32.600 0.322 0.000 1.385 123 M HN 0.190 nan 8.290 nan 0.000 0.417 124 I N 0.197 120.913 120.570 0.245 0.000 2.233 124 I HA -0.194 3.974 4.170 -0.004 0.000 0.243 124 I C 2.768 179.028 176.117 0.239 0.000 1.093 124 I CA 1.040 62.472 61.300 0.219 0.000 1.380 124 I CB -0.497 37.607 38.000 0.172 0.000 1.067 124 I HN 0.226 nan 8.210 nan 0.000 0.413 125 A N 0.240 123.192 122.820 0.220 0.000 1.940 125 A HA -0.284 4.034 4.320 -0.004 0.000 0.219 125 A C 2.215 179.971 177.584 0.286 0.000 1.176 125 A CA 1.797 53.981 52.037 0.244 0.000 0.631 125 A CB -0.608 18.471 19.000 0.133 0.000 0.814 125 A HN 0.478 nan 8.150 nan 0.000 0.446 126 Q N -1.253 118.674 119.800 0.212 0.000 2.049 126 Q HA -0.127 4.211 4.340 -0.004 0.000 0.198 126 Q C 2.314 178.451 176.000 0.229 0.000 0.971 126 Q CA 1.646 57.554 55.803 0.175 0.000 0.833 126 Q CB -0.409 28.430 28.738 0.167 0.000 0.896 126 Q HN 0.740 nan 8.270 nan 0.000 0.434 127 C N 0.454 119.934 119.300 0.301 0.000 2.432 127 C HA -0.112 4.345 4.460 -0.004 0.000 0.277 127 C C 2.528 177.762 174.990 0.406 0.000 1.249 127 C CA 0.555 59.825 59.018 0.420 0.000 1.725 127 C CB -1.005 27.012 27.740 0.460 0.000 2.028 127 C HN 0.482 nan 8.230 nan 0.000 0.477 128 L N 0.915 122.365 121.223 0.379 0.000 2.012 128 L HA -0.085 4.252 4.340 -0.004 0.000 0.210 128 L C 2.845 179.930 176.870 0.359 0.000 1.073 128 L CA 1.911 56.996 54.840 0.408 0.000 0.748 128 L CB -1.281 41.041 42.059 0.438 0.000 0.891 128 L HN 0.510 nan 8.230 nan 0.000 0.431 129 G N -0.550 108.362 108.800 0.186 0.000 2.418 129 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.217 129 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.217 129 G C 1.787 176.587 174.900 -0.165 0.000 1.158 129 G CA 0.817 45.656 45.100 -0.435 0.000 0.771 129 G HN 0.470 nan 8.290 nan 0.000 0.545 130 A N 0.933 123.766 122.820 0.022 0.000 1.883 130 A HA -0.041 4.277 4.320 -0.004 0.000 0.217 130 A C 2.408 180.007 177.584 0.025 0.000 1.186 130 A CA 1.500 53.569 52.037 0.054 0.000 0.624 130 A CB -0.434 18.658 19.000 0.153 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.444 131 I N -0.603 120.008 120.570 0.069 0.000 2.163 131 I HA -0.344 3.824 4.170 -0.004 0.000 0.243 131 I C 2.541 178.654 176.117 -0.006 0.000 1.085 131 I CA 1.315 62.631 61.300 0.027 0.000 1.347 131 I CB -0.475 37.567 38.000 0.070 0.000 1.044 131 I HN 0.398 nan 8.210 nan 0.000 0.408 132 C N 0.756 120.058 119.300 0.004 0.000 2.429 132 C HA -0.096 4.362 4.460 -0.004 0.000 0.277 132 C C 2.967 177.899 174.990 -0.095 0.000 1.262 132 C CA 1.023 60.020 59.018 -0.035 0.000 1.733 132 C CB -1.767 25.961 27.740 -0.019 0.000 2.010 132 C HN 0.685 nan 8.230 nan 0.000 0.483 133 G N 0.399 109.137 108.800 -0.104 0.000 2.404 133 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.215 133 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.215 133 G C 1.669 176.531 174.900 -0.063 0.000 1.174 133 G CA 1.268 46.323 45.100 -0.075 0.000 0.780 133 G HN 0.381 nan 8.290 nan 0.000 0.537 134 V N 1.850 121.717 119.914 -0.078 0.000 2.332 134 V HA -0.115 4.003 4.120 -0.004 0.000 0.248 134 V C 3.180 179.155 176.094 -0.198 0.000 1.055 134 V CA 1.963 64.208 62.300 -0.093 0.000 1.038 134 V CB -1.250 30.553 31.823 -0.033 0.000 0.651 134 V HN 0.439 nan 8.190 nan 0.000 0.450 135 G N -0.056 108.644 108.800 -0.168 0.000 2.513 135 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.219 135 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.219 135 G C 1.583 176.332 174.900 -0.252 0.000 1.160 135 G CA 1.418 46.400 45.100 -0.197 0.000 0.767 135 G HN 0.443 nan 8.290 nan 0.000 0.571 136 L N 0.542 121.613 121.223 -0.254 0.000 2.046 136 L HA -0.003 4.335 4.340 -0.004 0.000 0.208 136 L C 3.037 179.611 176.870 -0.492 0.000 1.077 136 L CA 1.203 55.785 54.840 -0.432 0.000 0.747 136 L CB -0.362 41.428 42.059 -0.449 0.000 0.896 136 L HN 0.110 nan 8.230 nan 0.000 0.432 137 V N -0.180 119.599 119.914 -0.225 0.000 2.287 137 V HA -0.358 3.760 4.120 -0.004 0.000 0.248 137 V C 2.589 178.579 176.094 -0.174 0.000 1.053 137 V CA 2.232 64.443 62.300 -0.148 0.000 1.027 137 V CB -0.766 30.998 31.823 -0.098 0.000 0.646 137 V HN 0.526 nan 8.190 nan 0.000 0.447 138 K N 0.490 120.619 120.400 -0.451 0.000 2.026 138 K HA -0.192 4.125 4.320 -0.004 0.000 0.208 138 K C 2.202 178.706 176.600 -0.160 0.000 1.048 138 K CA 1.650 57.625 56.287 -0.520 0.000 0.929 138 K CB -0.442 31.568 32.500 -0.816 0.000 0.713 138 K HN 0.398 nan 8.250 nan 0.000 0.439 139 A N 0.455 123.180 122.820 -0.159 0.000 1.986 139 A HA -0.153 4.164 4.320 -0.004 0.000 0.220 139 A C 1.909 179.623 177.584 0.216 0.000 1.171 139 A CA 1.407 53.437 52.037 -0.012 0.000 0.640 139 A CB -0.737 18.224 19.000 -0.065 0.000 0.811 139 A HN 0.483 nan 8.150 nan 0.000 0.451 140 F N -1.420 118.543 119.950 0.022 0.000 2.619 140 F HA 0.205 4.730 4.527 -0.003 0.000 0.293 140 F C 1.397 177.229 175.800 0.054 0.000 1.119 140 F CA 0.414 58.444 58.000 0.050 0.000 1.445 140 F CB 0.244 39.303 39.000 0.098 0.000 1.119 140 F HN 0.284 nan 8.300 nan 0.000 0.573 141 M N -1.052 118.697 119.600 0.248 0.000 4.981 141 M HA 0.244 4.721 4.480 -0.004 0.000 0.584 141 M C 0.104 176.528 176.300 0.207 0.000 2.270 141 M CA -0.196 55.224 55.300 0.200 0.000 0.414 141 M CB 0.449 33.167 32.600 0.197 0.000 1.445 141 M HN -0.131 nan 8.290 nan 0.000 0.634 142 K N 1.581 122.080 120.400 0.165 0.000 2.032 142 K HA -0.059 4.258 4.320 -0.004 0.000 0.209 142 K C 1.690 178.410 176.600 0.200 0.000 1.048 142 K CA 2.540 58.930 56.287 0.171 0.000 0.927 142 K CB -0.222 32.340 32.500 0.103 0.000 0.712 142 K HN 0.738 nan 8.250 nan 0.000 0.441 143 G N 1.583 110.471 108.800 0.148 0.000 2.679 143 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 143 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 143 G C -0.929 174.061 174.900 0.150 0.000 1.267 143 G CA 1.179 46.353 45.100 0.123 0.000 0.799 143 G HN 0.382 nan 8.290 nan 0.000 0.606 144 P HA -0.168 nan 4.420 nan 0.000 0.216 144 P C 1.511 178.994 177.300 0.305 0.000 1.150 144 P CA 1.329 64.639 63.100 0.350 0.000 0.837 144 P CB -0.199 31.688 31.700 0.313 0.000 0.786 145 Y N 1.771 122.163 120.300 0.153 0.000 2.081 145 Y HA -0.243 4.305 4.550 -0.004 0.000 0.280 145 Y C 2.165 178.152 175.900 0.144 0.000 1.163 145 Y CA 2.009 60.179 58.100 0.116 0.000 1.135 145 Y CB -0.889 37.624 38.460 0.088 0.000 0.970 145 Y HN -0.118 nan 8.280 nan 0.000 0.498 146 N N 0.090 118.938 118.700 0.247 0.000 2.216 146 N HA -0.186 4.551 4.740 -0.004 0.000 0.183 146 N C 1.883 177.439 175.510 0.077 0.000 1.017 146 N CA 1.368 54.557 53.050 0.232 0.000 0.861 146 N CB -0.517 38.093 38.487 0.206 0.000 0.986 146 N HN 0.580 nan 8.380 nan 0.000 0.428 147 Q N -0.381 119.353 119.800 -0.110 0.000 2.084 147 Q HA -0.056 4.282 4.340 -0.004 0.000 0.202 147 Q C 0.225 175.861 176.000 -0.606 0.000 0.978 147 Q CA 1.309 56.842 55.803 -0.451 0.000 0.844 147 Q CB 0.043 28.308 28.738 -0.788 0.000 0.898 147 Q HN 0.260 nan 8.270 nan 0.000 0.426 148 F N -1.288 118.603 119.950 -0.099 0.000 2.684 148 F HA 0.387 4.911 4.527 -0.004 0.000 0.298 148 F C 0.984 176.602 175.800 -0.305 0.000 1.120 148 F CA 0.377 58.282 58.000 -0.158 0.000 1.332 148 F CB 1.206 40.126 39.000 -0.133 0.000 0.986 148 F HN 0.205 nan 8.300 nan 0.000 0.524 149 G N -0.524 108.046 108.800 -0.384 0.000 2.179 149 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.220 149 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.220 149 G C 1.210 175.145 174.900 -1.608 0.000 0.990 149 G CA -0.148 44.444 45.100 -0.847 0.000 0.646 149 G HN 1.061 nan 8.290 nan 0.000 0.517 150 G N -0.443 107.474 108.800 -1.472 0.000 2.166 150 G HA2 0.243 4.200 3.960 -0.004 0.000 0.260 150 G HA3 0.243 4.200 3.960 -0.004 0.000 0.260 150 G C 1.905 176.359 174.900 -0.743 0.000 0.986 150 G CA 1.169 45.268 45.100 -1.669 0.000 0.683 150 G HN 2.564 nan 8.290 nan 0.000 0.527 151 G N -1.453 107.031 108.800 -0.527 0.000 2.225 151 G HA2 0.147 4.105 3.960 -0.004 0.000 0.254 151 G HA3 0.147 4.105 3.960 -0.004 0.000 0.254 151 G C 1.004 175.742 174.900 -0.269 0.000 0.988 151 G CA 1.264 46.212 45.100 -0.253 0.000 0.625 151 G HN 2.319 nan 8.290 nan 0.000 0.527 152 A N -0.124 122.455 122.820 -0.401 0.000 2.425 152 A HA 0.598 4.916 4.320 -0.004 0.000 0.242 152 A C 0.360 177.733 177.584 -0.352 0.000 1.077 152 A CA 0.522 52.354 52.037 -0.341 0.000 0.781 152 A CB 0.146 18.955 19.000 -0.319 0.000 1.020 152 A HN 0.596 nan 8.150 nan 0.000 0.494 153 N N 0.053 118.473 118.700 -0.467 0.000 2.455 153 N HA 0.522 5.259 4.740 -0.004 0.000 0.280 153 N C -0.438 174.817 175.510 -0.425 0.000 1.055 153 N CA 0.277 52.918 53.050 -0.681 0.000 0.961 153 N CB 1.222 38.771 38.487 -1.563 0.000 1.121 153 N HN 0.809 nan 8.380 nan 0.000 0.476 154 S N -0.493 115.124 115.700 -0.140 0.000 2.615 154 S HA 0.393 4.861 4.470 -0.004 0.000 0.269 154 S C -0.916 173.774 174.600 0.150 0.000 1.161 154 S CA -1.039 57.237 58.200 0.126 0.000 0.817 154 S CB 0.651 63.890 63.200 0.065 0.000 1.131 154 S HN 0.130 nan 8.310 nan 0.000 0.467 155 V N 1.855 121.856 119.914 0.144 0.000 2.529 155 V HA 0.532 4.649 4.120 -0.004 0.000 0.292 155 V C 1.112 177.265 176.094 0.098 0.000 1.028 155 V CA 0.248 62.601 62.300 0.089 0.000 1.074 155 V CB -0.102 31.763 31.823 0.070 0.000 0.958 155 V HN 1.153 nan 8.190 nan 0.000 0.481 156 A N 5.251 128.134 122.820 0.105 0.000 2.332 156 A HA 0.604 4.921 4.320 -0.004 0.000 0.258 156 A C -0.171 177.558 177.584 0.242 0.000 1.087 156 A CA -0.613 51.521 52.037 0.161 0.000 0.802 156 A CB 0.189 19.287 19.000 0.164 0.000 1.042 156 A HN 0.726 nan 8.150 nan 0.000 0.489 157 L N 1.188 122.504 121.223 0.155 0.000 2.578 157 L HA 0.324 4.661 4.340 -0.004 0.000 0.279 157 L C 1.505 178.390 176.870 0.024 0.000 1.227 157 L CA 2.414 57.307 54.840 0.088 0.000 0.900 157 L CB 0.110 42.197 42.059 0.047 0.000 1.144 157 L HN 1.390 nan 8.230 nan 0.000 0.496 158 G N 1.962 110.731 108.800 -0.052 0.000 2.176 158 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.232 158 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.232 158 G C -0.148 174.508 174.900 -0.406 0.000 0.986 158 G CA 0.047 45.003 45.100 -0.239 0.000 0.643 158 G HN 0.515 nan 8.290 nan 0.000 0.522 159 Y N 0.869 121.172 120.300 0.006 0.000 2.549 159 Y HA 0.633 5.180 4.550 -0.004 0.000 0.339 159 Y C 0.447 176.352 175.900 0.009 0.000 1.053 159 Y CA -0.727 57.375 58.100 0.003 0.000 1.105 159 Y CB 1.331 39.788 38.460 -0.005 0.000 1.258 159 Y HN 0.319 nan 8.280 nan 0.000 0.478 160 N N -0.357 118.443 118.700 0.166 0.000 2.530 160 N HA 0.316 5.054 4.740 -0.004 0.000 0.283 160 N C 0.072 175.635 175.510 0.089 0.000 1.238 160 N CA -0.924 52.191 53.050 0.108 0.000 0.971 160 N CB 0.882 39.417 38.487 0.079 0.000 1.195 160 N HN 0.483 nan 8.380 nan 0.000 0.583 161 K N -0.984 119.466 120.400 0.083 0.000 2.147 161 K HA -0.047 4.270 4.320 -0.004 0.000 0.205 161 K C 1.690 178.306 176.600 0.026 0.000 1.049 161 K CA 1.391 57.711 56.287 0.055 0.000 0.936 161 K CB -0.501 32.102 32.500 0.172 0.000 0.722 161 K HN 0.743 nan 8.250 nan 0.000 0.446 162 G N 0.936 109.773 108.800 0.061 0.000 2.403 162 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.216 162 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.216 162 G C 1.513 176.422 174.900 0.015 0.000 1.154 162 G CA 0.856 45.986 45.100 0.050 0.000 0.784 162 G HN 0.172 nan 8.290 nan 0.000 0.538 163 T N 1.661 116.233 114.554 0.029 0.000 2.708 163 T HA 0.014 4.361 4.350 -0.004 0.000 0.266 163 T C 2.840 177.511 174.700 -0.049 0.000 1.037 163 T CA 1.519 63.632 62.100 0.023 0.000 1.146 163 T CB -0.376 68.558 68.868 0.109 0.000 0.865 163 T HN 0.349 nan 8.240 nan 0.000 0.435 164 A N 1.288 124.061 122.820 -0.080 0.000 1.883 164 A HA -0.064 4.254 4.320 -0.004 0.000 0.217 164 A C 2.254 179.711 177.584 -0.212 0.000 1.186 164 A CA 1.529 53.465 52.037 -0.168 0.000 0.624 164 A CB -0.933 17.948 19.000 -0.198 0.000 0.822 164 A HN 0.416 nan 8.150 nan 0.000 0.444 165 L N 0.008 121.102 121.223 -0.215 0.000 2.046 165 L HA -0.028 4.309 4.340 -0.004 0.000 0.208 165 L C 2.425 179.229 176.870 -0.110 0.000 1.077 165 L CA 2.315 57.024 54.840 -0.218 0.000 0.747 165 L CB -0.965 41.003 42.059 -0.151 0.000 0.896 165 L HN 0.319 nan 8.230 nan 0.000 0.432 166 G N -1.174 107.585 108.800 -0.068 0.000 2.418 166 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.217 166 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.217 166 G C 1.601 176.469 174.900 -0.053 0.000 1.158 166 G CA 0.745 45.819 45.100 -0.043 0.000 0.771 166 G HN 0.616 nan 8.290 nan 0.000 0.545 167 A N 0.516 123.290 122.820 -0.076 0.000 1.972 167 A HA 0.004 4.322 4.320 -0.004 0.000 0.219 167 A C 2.233 179.776 177.584 -0.069 0.000 1.169 167 A CA 1.831 53.818 52.037 -0.084 0.000 0.635 167 A CB -0.233 18.691 19.000 -0.127 0.000 0.810 167 A HN 0.307 nan 8.150 nan 0.000 0.446 168 E N -0.162 119.991 120.200 -0.079 0.000 2.107 168 E HA -0.087 4.261 4.350 -0.004 0.000 0.191 168 E C 1.960 178.567 176.600 0.011 0.000 0.982 168 E CA 0.824 57.197 56.400 -0.045 0.000 0.809 168 E CB -0.308 29.334 29.700 -0.098 0.000 0.756 168 E HN 0.734 nan 8.360 nan 0.000 0.459 169 I N 1.097 121.674 120.570 0.012 0.000 2.142 169 I HA -0.236 3.931 4.170 -0.004 0.000 0.240 169 I C 2.521 178.699 176.117 0.101 0.000 1.078 169 I CA 0.810 62.151 61.300 0.068 0.000 1.343 169 I CB -0.124 37.905 38.000 0.047 0.000 1.046 169 I HN 0.100 nan 8.210 nan 0.000 0.405 170 I N 0.923 121.520 120.570 0.045 0.000 2.353 170 I HA -0.140 4.027 4.170 -0.004 0.000 0.248 170 I C 2.404 178.595 176.117 0.123 0.000 1.119 170 I CA 1.594 62.928 61.300 0.056 0.000 1.417 170 I CB -0.987 36.998 38.000 -0.024 0.000 1.078 170 I HN 0.230 nan 8.210 nan 0.000 0.421 171 G N 0.151 108.988 108.800 0.061 0.000 2.446 171 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.217 171 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.217 171 G C 1.513 176.471 174.900 0.096 0.000 1.168 171 G CA 1.457 46.586 45.100 0.048 0.000 0.771 171 G HN 0.387 nan 8.290 nan 0.000 0.551 172 T N 0.529 115.153 114.554 0.117 0.000 2.857 172 T HA -0.039 4.308 4.350 -0.004 0.000 0.266 172 T C 1.908 176.711 174.700 0.173 0.000 1.048 172 T CA 0.824 63.003 62.100 0.133 0.000 1.139 172 T CB -0.251 68.702 68.868 0.142 0.000 0.874 172 T HN 0.239 nan 8.240 nan 0.000 0.455 173 F N 2.241 122.245 119.950 0.089 0.000 2.065 173 F HA -0.203 4.321 4.527 -0.004 0.000 0.298 173 F C 2.253 178.152 175.800 0.165 0.000 1.112 173 F CA 1.136 59.202 58.000 0.110 0.000 1.212 173 F CB -0.642 38.383 39.000 0.042 0.000 0.975 173 F HN -0.098 nan 8.300 nan 0.000 0.476 174 V N 0.599 120.698 119.914 0.309 0.000 2.282 174 V HA -0.318 3.799 4.120 -0.004 0.000 0.249 174 V C 2.351 178.522 176.094 0.128 0.000 1.057 174 V CA 1.945 64.396 62.300 0.252 0.000 1.032 174 V CB -0.979 30.965 31.823 0.201 0.000 0.645 174 V HN 0.504 nan 8.190 nan 0.000 0.447 175 L N 0.126 121.405 121.223 0.094 0.000 1.989 175 L HA -0.126 4.212 4.340 -0.004 0.000 0.211 175 L C 2.310 179.188 176.870 0.013 0.000 1.071 175 L CA 2.124 56.998 54.840 0.056 0.000 0.749 175 L CB -0.615 41.480 42.059 0.061 0.000 0.890 175 L HN 0.133 nan 8.230 nan 0.000 0.431 176 V N -0.997 118.919 119.914 0.002 0.000 2.548 176 V HA -0.246 3.872 4.120 -0.004 0.000 0.249 176 V C 2.303 178.439 176.094 0.071 0.000 1.055 176 V CA 1.508 63.798 62.300 -0.017 0.000 1.065 176 V CB -1.085 30.749 31.823 0.017 0.000 0.681 176 V HN 0.620 nan 8.190 nan 0.000 0.462 177 Y N 2.028 122.211 120.300 -0.195 0.000 2.165 177 Y HA -0.255 4.292 4.550 -0.004 0.000 0.286 177 Y C 2.558 178.477 175.900 0.031 0.000 1.155 177 Y CA 2.106 60.129 58.100 -0.129 0.000 1.164 177 Y CB -0.898 37.358 38.460 -0.341 0.000 0.978 177 Y HN 0.264 nan 8.280 nan 0.000 0.513 178 T N -0.219 114.267 114.554 -0.112 0.000 2.777 178 T HA -0.124 4.224 4.350 -0.004 0.000 0.266 178 T C 2.213 176.850 174.700 -0.104 0.000 1.040 178 T CA 1.476 63.473 62.100 -0.172 0.000 1.141 178 T CB -0.737 68.093 68.868 -0.064 0.000 0.868 178 T HN 0.181 nan 8.240 nan 0.000 0.444 179 V N 1.029 120.887 119.914 -0.093 0.000 2.255 179 V HA -0.174 3.943 4.120 -0.004 0.000 0.247 179 V C 2.146 178.129 176.094 -0.186 0.000 1.051 179 V CA 1.781 63.982 62.300 -0.165 0.000 1.018 179 V CB -0.813 30.841 31.823 -0.282 0.000 0.641 179 V HN 0.372 nan 8.190 nan 0.000 0.445 180 F N 1.037 120.908 119.950 -0.131 0.000 2.161 180 F HA -0.191 4.334 4.527 -0.004 0.000 0.300 180 F C 2.671 178.434 175.800 -0.062 0.000 1.089 180 F CA 1.922 59.826 58.000 -0.161 0.000 1.282 180 F CB -0.771 38.089 39.000 -0.233 0.000 1.010 180 F HN 0.082 nan 8.300 nan 0.000 0.485 181 S N -0.495 115.256 115.700 0.086 0.000 2.423 181 S HA -0.069 4.399 4.470 -0.004 0.000 0.231 181 S C 2.078 176.681 174.600 0.005 0.000 1.014 181 S CA 0.822 59.031 58.200 0.014 0.000 0.965 181 S CB -0.494 62.623 63.200 -0.140 0.000 0.785 181 S HN 0.345 nan 8.310 nan 0.000 0.495 182 A N 1.700 124.512 122.820 -0.014 0.000 2.251 182 A HA 0.188 4.506 4.320 -0.004 0.000 0.209 182 A C 1.164 178.751 177.584 0.005 0.000 1.187 182 A CA 0.119 52.153 52.037 -0.005 0.000 0.823 182 A CB -0.610 18.384 19.000 -0.010 0.000 0.846 182 A HN 0.472 nan 8.150 nan 0.000 0.486 183 T N -0.757 113.803 114.554 0.010 0.000 2.884 183 T HA 0.298 4.646 4.350 -0.004 0.000 0.298 183 T C -0.424 174.298 174.700 0.037 0.000 0.998 183 T CA -0.540 61.569 62.100 0.015 0.000 1.124 183 T CB 1.325 70.208 68.868 0.025 0.000 0.931 183 T HN 0.193 nan 8.240 nan 0.000 0.531 184 D N 3.669 124.090 120.400 0.035 0.000 2.316 184 D HA 0.184 4.822 4.640 -0.004 0.000 0.245 184 D C -1.093 175.233 176.300 0.044 0.000 1.171 184 D CA -2.342 51.680 54.000 0.038 0.000 0.856 184 D CB 1.619 42.439 40.800 0.033 0.000 1.090 184 D HN 0.301 nan 8.370 nan 0.000 0.476 185 P HA -0.028 nan 4.420 nan 0.000 0.233 185 P C 0.516 177.837 177.300 0.036 0.000 1.167 185 P CA 0.718 63.844 63.100 0.043 0.000 0.770 185 P CB 0.671 32.394 31.700 0.037 0.000 0.837 186 K N -1.142 119.279 120.400 0.035 0.000 2.399 186 K HA 0.183 4.501 4.320 -0.004 0.000 0.196 186 K C 1.002 177.627 176.600 0.043 0.000 1.117 186 K CA 0.037 56.345 56.287 0.035 0.000 0.965 186 K CB 0.701 33.217 32.500 0.027 0.000 0.983 186 K HN 0.025 nan 8.250 nan 0.000 0.531 187 R N 0.685 121.210 120.500 0.042 0.000 2.514 187 R HA 0.419 4.756 4.340 -0.004 0.000 0.301 187 R C -0.802 175.526 176.300 0.047 0.000 0.962 187 R CA -0.310 55.813 56.100 0.039 0.000 0.882 187 R CB 2.126 32.442 30.300 0.027 0.000 1.143 187 R HN -0.108 nan 8.270 nan 0.000 0.452 188 S N 0.620 116.349 115.700 0.048 0.000 2.634 188 S HA 0.612 5.080 4.470 -0.004 0.000 0.296 188 S C -0.571 174.047 174.600 0.030 0.000 1.104 188 S CA -0.797 57.435 58.200 0.052 0.000 0.920 188 S CB 2.006 65.251 63.200 0.075 0.000 1.111 188 S HN 0.720 nan 8.310 nan 0.000 0.493 189 A N 1.305 124.143 122.820 0.030 0.000 2.386 189 A HA 0.426 4.744 4.320 -0.004 0.000 0.246 189 A C 0.469 178.067 177.584 0.023 0.000 1.089 189 A CA -0.184 51.866 52.037 0.022 0.000 0.790 189 A CB -0.033 18.985 19.000 0.029 0.000 1.042 189 A HN 0.820 nan 8.150 nan 0.000 0.497 190 R N 0.645 121.168 120.500 0.039 0.000 2.504 190 R HA 0.021 4.359 4.340 -0.004 0.000 0.291 190 R C -0.679 175.658 176.300 0.062 0.000 0.974 190 R CA 0.866 57.004 56.100 0.062 0.000 1.077 190 R CB -0.243 30.126 30.300 0.115 0.000 0.926 190 R HN 0.778 nan 8.270 nan 0.000 0.407 191 D N 1.282 121.699 120.400 0.028 0.000 2.837 191 D HA -0.189 4.448 4.640 -0.004 0.000 0.230 191 D C -0.756 175.505 176.300 -0.065 0.000 1.152 191 D CA 1.799 55.800 54.000 0.000 0.000 0.736 191 D CB -1.049 39.800 40.800 0.082 0.000 1.084 191 D HN 0.627 nan 8.370 nan 0.000 0.429 192 S N -1.683 113.947 115.700 -0.118 0.000 2.705 192 S HA 0.561 5.028 4.470 -0.004 0.000 0.280 192 S C 0.064 174.510 174.600 -0.258 0.000 1.174 192 S CA -0.820 57.277 58.200 -0.172 0.000 0.823 192 S CB 2.005 65.169 63.200 -0.061 0.000 1.162 192 S HN 0.055 nan 8.310 nan 0.000 0.487 193 H N -0.215 118.852 119.070 -0.006 0.000 2.528 193 H HA 0.390 4.943 4.556 -0.004 0.000 0.282 193 H C -0.314 175.021 175.328 0.011 0.000 1.097 193 H CA -0.060 55.990 56.048 0.003 0.000 1.121 193 H CB 0.282 30.042 29.762 -0.004 0.000 1.590 193 H HN 0.324 nan 8.280 nan 0.000 0.553 194 V N 4.268 124.238 119.914 0.094 0.000 2.479 194 V HA 0.064 4.182 4.120 -0.004 0.000 0.281 194 V C -1.941 174.210 176.094 0.096 0.000 1.031 194 V CA -1.228 61.129 62.300 0.095 0.000 1.038 194 V CB 0.833 32.704 31.823 0.080 0.000 0.981 194 V HN 0.113 nan 8.190 nan 0.000 0.478 195 P HA 0.172 nan 4.420 nan 0.000 0.268 195 P C 0.060 177.399 177.300 0.065 0.000 1.204 195 P CA -0.111 63.031 63.100 0.070 0.000 0.768 195 P CB 0.470 32.199 31.700 0.047 0.000 0.842 196 I N 3.040 123.637 120.570 0.045 0.000 2.813 196 I HA -0.002 4.166 4.170 -0.004 0.000 0.287 196 I C 0.413 176.547 176.117 0.028 0.000 1.196 196 I CA 0.495 61.813 61.300 0.029 0.000 1.421 196 I CB 0.125 38.133 38.000 0.014 0.000 1.365 196 I HN 0.094 nan 8.210 nan 0.000 0.591 197 L N 6.031 127.270 121.223 0.027 0.000 2.346 197 L HA 0.581 4.919 4.340 -0.004 0.000 0.274 197 L C -0.007 176.891 176.870 0.047 0.000 1.007 197 L CA -0.985 53.871 54.840 0.027 0.000 0.818 197 L CB 1.713 43.787 42.059 0.025 0.000 1.284 197 L HN 0.587 nan 8.230 nan 0.000 0.424 198 A N 4.084 126.938 122.820 0.057 0.000 2.396 198 A HA 0.392 4.710 4.320 -0.004 0.000 0.279 198 A C -1.595 176.076 177.584 0.145 0.000 1.165 198 A CA -1.074 51.020 52.037 0.096 0.000 0.824 198 A CB -0.085 18.959 19.000 0.074 0.000 1.100 198 A HN 0.589 nan 8.150 nan 0.000 0.516 199 P HA -0.108 nan 4.420 nan 0.000 0.220 199 P C 1.466 179.036 177.300 0.449 0.000 1.152 199 P CA 0.373 63.675 63.100 0.335 0.000 0.812 199 P CB 0.181 32.113 31.700 0.387 0.000 0.792 200 L N 1.137 122.582 121.223 0.371 0.000 2.017 200 L HA 0.012 4.349 4.340 -0.004 0.000 0.208 200 L C -0.759 176.198 176.870 0.146 0.000 1.073 200 L CA 2.525 57.422 54.840 0.095 0.000 0.745 200 L CB -2.272 39.705 42.059 -0.136 0.000 0.894 200 L HN -0.031 nan 8.230 nan 0.000 0.432 201 P HA -0.149 nan 4.420 nan 0.000 0.215 201 P C 2.062 179.450 177.300 0.147 0.000 1.153 201 P CA 1.725 64.880 63.100 0.091 0.000 0.853 201 P CB -0.016 31.702 31.700 0.029 0.000 0.788 202 I N -0.828 119.825 120.570 0.138 0.000 2.202 202 I HA -0.140 4.028 4.170 -0.004 0.000 0.242 202 I C 2.593 178.809 176.117 0.166 0.000 1.091 202 I CA 1.699 63.070 61.300 0.119 0.000 1.368 202 I CB -1.387 36.663 38.000 0.084 0.000 1.058 202 I HN -0.011 nan 8.210 nan 0.000 0.410 203 G N 0.778 109.717 108.800 0.231 0.000 2.476 203 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.218 203 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.218 203 G C 1.598 176.622 174.900 0.208 0.000 1.164 203 G CA 0.761 46.007 45.100 0.243 0.000 0.768 203 G HN 0.217 nan 8.290 nan 0.000 0.560 204 F N 1.843 121.861 119.950 0.113 0.000 2.171 204 F HA 0.034 4.559 4.527 -0.004 0.000 0.300 204 F C 3.004 178.868 175.800 0.106 0.000 1.090 204 F CA 1.009 59.088 58.000 0.131 0.000 1.293 204 F CB -0.208 38.842 39.000 0.083 0.000 1.013 204 F HN 0.250 nan 8.300 nan 0.000 0.486 205 A N -0.288 122.675 122.820 0.239 0.000 1.883 205 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 205 A C 2.367 180.028 177.584 0.128 0.000 1.186 205 A CA 2.030 54.155 52.037 0.147 0.000 0.624 205 A CB -1.288 17.777 19.000 0.109 0.000 0.822 205 A HN 0.156 nan 8.150 nan 0.000 0.444 206 V N -0.783 119.225 119.914 0.158 0.000 2.282 206 V HA -0.283 3.834 4.120 -0.004 0.000 0.249 206 V C 2.314 178.566 176.094 0.263 0.000 1.057 206 V CA 2.346 64.779 62.300 0.222 0.000 1.032 206 V CB -1.052 30.902 31.823 0.218 0.000 0.645 206 V HN 0.638 nan 8.190 nan 0.000 0.447 207 F N 0.310 120.210 119.950 -0.083 0.000 2.069 207 F HA -0.218 4.307 4.527 -0.004 0.000 0.298 207 F C 2.377 178.065 175.800 -0.186 0.000 1.113 207 F CA 1.859 59.690 58.000 -0.283 0.000 1.214 207 F CB -0.504 38.067 39.000 -0.715 0.000 0.978 207 F HN 0.041 nan 8.300 nan 0.000 0.474 208 M N -0.144 119.300 119.600 -0.261 0.000 2.117 208 M HA -0.158 4.320 4.480 -0.004 0.000 0.262 208 M C 2.294 178.488 176.300 -0.177 0.000 1.065 208 M CA 1.299 56.409 55.300 -0.317 0.000 1.114 208 M CB -1.553 30.972 32.600 -0.125 0.000 1.361 208 M HN 0.084 nan 8.290 nan 0.000 0.408 209 V N -0.564 119.315 119.914 -0.059 0.000 2.427 209 V HA -0.252 3.865 4.120 -0.004 0.000 0.248 209 V C 2.417 178.419 176.094 -0.153 0.000 1.051 209 V CA 1.436 63.690 62.300 -0.076 0.000 1.048 209 V CB -0.994 30.806 31.823 -0.038 0.000 0.666 209 V HN 0.447 nan 8.190 nan 0.000 0.456 210 H N -0.276 118.707 119.070 -0.145 0.000 2.387 210 H HA -0.112 4.441 4.556 -0.004 0.000 0.299 210 H C 2.356 177.575 175.328 -0.183 0.000 1.099 210 H CA 1.770 57.714 56.048 -0.174 0.000 1.315 210 H CB -0.080 29.600 29.762 -0.137 0.000 1.380 210 H HN 0.344 nan 8.280 nan 0.000 0.513 211 L N 0.075 121.215 121.223 -0.137 0.000 2.079 211 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 211 L C 2.803 179.588 176.870 -0.143 0.000 1.081 211 L CA 1.091 55.819 54.840 -0.187 0.000 0.752 211 L CB -0.361 41.497 42.059 -0.335 0.000 0.896 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 A N -1.375 121.359 122.820 -0.143 0.000 2.030 212 A HA -0.038 4.279 4.320 -0.004 0.000 0.215 212 A C 2.144 179.648 177.584 -0.134 0.000 1.164 212 A CA 1.459 53.425 52.037 -0.117 0.000 0.697 212 A CB -0.249 18.689 19.000 -0.102 0.000 0.827 212 A HN 0.350 nan 8.150 nan 0.000 0.457 213 T N -0.669 113.779 114.554 -0.177 0.000 2.990 213 T HA 0.223 4.571 4.350 -0.004 0.000 0.250 213 T C 1.610 176.168 174.700 -0.237 0.000 1.041 213 T CA 0.115 62.084 62.100 -0.219 0.000 1.010 213 T CB -0.121 68.597 68.868 -0.250 0.000 1.003 213 T HN 0.309 nan 8.240 nan 0.000 0.499 214 I N 1.970 122.415 120.570 -0.209 0.000 2.194 214 I HA -0.140 4.028 4.170 -0.004 0.000 0.246 214 I C -0.803 175.232 176.117 -0.136 0.000 1.093 214 I CA 1.458 62.656 61.300 -0.170 0.000 1.355 214 I CB -1.031 36.907 38.000 -0.104 0.000 1.046 214 I HN 0.166 nan 8.210 nan 0.000 0.413 215 P HA -0.082 nan 4.420 nan 0.000 0.228 215 P C 1.395 178.585 177.300 -0.183 0.000 1.151 215 P CA 1.313 64.376 63.100 -0.060 0.000 0.770 215 P CB 0.056 31.765 31.700 0.015 0.000 0.786 216 I N -1.991 118.360 120.570 -0.366 0.000 2.729 216 I HA -0.009 4.158 4.170 -0.004 0.000 0.256 216 I C 1.553 177.462 176.117 -0.347 0.000 1.115 216 I CA 1.604 62.497 61.300 -0.679 0.000 1.446 216 I CB -0.400 37.189 38.000 -0.686 0.000 1.176 216 I HN -0.028 nan 8.210 nan 0.000 0.446 217 T N -3.440 110.991 114.554 -0.205 0.000 3.130 217 T HA 0.427 4.775 4.350 -0.004 0.000 0.288 217 T C 1.325 175.929 174.700 -0.159 0.000 0.936 217 T CA 0.396 62.454 62.100 -0.069 0.000 0.897 217 T CB 1.021 69.960 68.868 0.119 0.000 1.178 217 T HN 0.454 nan 8.240 nan 0.000 0.543 218 G N 1.670 110.352 108.800 -0.197 0.000 2.284 218 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.247 218 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.247 218 G C 0.360 175.045 174.900 -0.359 0.000 1.012 218 G CA 0.151 45.102 45.100 -0.248 0.000 0.618 218 G HN 1.627 nan 8.290 nan 0.000 0.521 219 T N -1.235 113.097 114.554 -0.369 0.000 0.758 219 T HA 0.221 4.569 4.350 -0.004 0.000 0.752 219 T C 1.370 175.813 174.700 -0.428 0.000 0.988 219 T CA 1.398 63.203 62.100 -0.492 0.000 3.970 219 T CB -1.320 66.904 68.868 -1.073 0.000 2.245 219 T HN 1.864 nan 8.240 nan 0.000 0.393 220 G N 2.173 110.838 108.800 -0.224 0.000 2.726 220 G HA2 0.465 4.422 3.960 -0.004 0.000 0.221 220 G HA3 0.465 4.422 3.960 -0.004 0.000 0.221 220 G C 1.383 176.251 174.900 -0.054 0.000 1.327 220 G CA 0.401 45.405 45.100 -0.160 0.000 0.884 220 G HN 2.020 nan 8.290 nan 0.000 0.581 221 I N -1.154 119.425 120.570 0.016 0.000 5.839 221 I HA -0.264 3.903 4.170 -0.004 0.000 0.194 221 I C -0.661 175.499 176.117 0.071 0.000 1.676 221 I CA 1.183 62.509 61.300 0.044 0.000 2.300 221 I CB -1.657 36.353 38.000 0.018 0.000 3.105 221 I HN 0.269 nan 8.210 nan 0.000 0.327 222 N N 0.529 119.257 118.700 0.047 0.000 3.112 222 N HA 0.304 5.042 4.740 -0.004 0.000 0.231 222 N C -2.129 173.336 175.510 -0.075 0.000 1.385 222 N CA -1.171 51.910 53.050 0.051 0.000 0.790 222 N CB 1.305 39.899 38.487 0.178 0.000 1.563 222 N HN -0.162 nan 8.380 nan 0.000 0.613 223 P HA -0.057 nan 4.420 nan 0.000 0.216 223 P C 1.053 178.032 177.300 -0.536 0.000 1.150 223 P CA 1.453 64.063 63.100 -0.818 0.000 0.837 223 P CB 0.422 31.224 31.700 -1.496 0.000 0.786 224 A N -0.200 122.515 122.820 -0.176 0.000 1.929 224 A HA -0.181 4.136 4.320 -0.004 0.000 0.216 224 A C 2.394 180.078 177.584 0.167 0.000 1.176 224 A CA 1.127 53.232 52.037 0.113 0.000 0.628 224 A CB -1.034 18.067 19.000 0.169 0.000 0.816 224 A HN -0.022 nan 8.150 nan 0.000 0.444 225 R N 0.439 121.015 120.500 0.127 0.000 2.083 225 R HA -0.115 4.223 4.340 -0.004 0.000 0.237 225 R C 2.091 178.396 176.300 0.009 0.000 1.137 225 R CA 2.164 58.326 56.100 0.103 0.000 0.951 225 R CB -0.622 29.788 30.300 0.185 0.000 0.851 225 R HN 0.470 nan 8.270 nan 0.000 0.434 226 S N 0.473 116.144 115.700 -0.048 0.000 2.368 226 S HA -0.107 4.361 4.470 -0.004 0.000 0.224 226 S C 1.518 176.146 174.600 0.047 0.000 1.029 226 S CA 1.156 59.282 58.200 -0.123 0.000 0.988 226 S CB -0.438 62.652 63.200 -0.182 0.000 0.838 226 S HN 0.383 nan 8.310 nan 0.000 0.462 227 F N 2.693 122.675 119.950 0.054 0.000 2.075 227 F HA -0.002 4.522 4.527 -0.004 0.000 0.297 227 F C 2.348 178.233 175.800 0.142 0.000 1.113 227 F CA 1.323 59.464 58.000 0.234 0.000 1.218 227 F CB -1.121 38.175 39.000 0.493 0.000 0.984 227 F HN 0.218 nan 8.300 nan 0.000 0.472 228 G N -0.326 108.527 108.800 0.089 0.000 2.469 228 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.219 228 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.219 228 G C 1.795 176.645 174.900 -0.084 0.000 1.150 228 G CA 1.017 46.098 45.100 -0.032 0.000 0.763 228 G HN 0.633 nan 8.290 nan 0.000 0.561 229 A N 0.895 123.673 122.820 -0.071 0.000 1.929 229 A HA 0.405 4.723 4.320 -0.004 0.000 0.216 229 A C 2.797 180.317 177.584 -0.106 0.000 1.176 229 A CA 1.983 53.985 52.037 -0.057 0.000 0.628 229 A CB -0.663 18.276 19.000 -0.101 0.000 0.816 229 A HN 0.757 nan 8.150 nan 0.000 0.444 230 A N -0.418 122.231 122.820 -0.284 0.000 1.902 230 A HA 0.014 4.332 4.320 -0.004 0.000 0.217 230 A C 2.215 179.423 177.584 -0.626 0.000 1.181 230 A CA 1.703 53.348 52.037 -0.652 0.000 0.623 230 A CB -0.948 17.443 19.000 -1.015 0.000 0.818 230 A HN 0.345 nan 8.150 nan 0.000 0.443 231 V N 0.667 120.370 119.914 -0.352 0.000 2.255 231 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 231 V C 2.452 178.583 176.094 0.062 0.000 1.051 231 V CA 2.047 64.345 62.300 -0.004 0.000 1.018 231 V CB -0.616 31.076 31.823 -0.217 0.000 0.641 231 V HN 0.533 nan 8.190 nan 0.000 0.445 232 I N -1.107 119.479 120.570 0.027 0.000 2.286 232 I HA -0.163 4.005 4.170 -0.004 0.000 0.245 232 I C 2.299 178.562 176.117 0.244 0.000 1.104 232 I CA 1.748 63.101 61.300 0.089 0.000 1.397 232 I CB -1.157 36.853 38.000 0.017 0.000 1.072 232 I HN 0.328 nan 8.210 nan 0.000 0.417 233 F N 2.249 122.266 119.950 0.113 0.000 2.206 233 F HA -0.075 4.450 4.527 -0.004 0.000 0.298 233 F C 1.309 177.137 175.800 0.046 0.000 1.090 233 F CA 0.731 58.800 58.000 0.114 0.000 1.323 233 F CB -0.258 38.715 39.000 -0.046 0.000 1.028 233 F HN 0.215 nan 8.300 nan 0.000 0.492 234 N N 0.721 119.407 118.700 -0.023 0.000 2.714 234 N HA -0.223 4.514 4.740 -0.004 0.000 0.253 234 N C -0.534 174.945 175.510 -0.052 0.000 1.024 234 N CA 0.767 53.868 53.050 0.085 0.000 0.726 234 N CB -1.274 37.315 38.487 0.170 0.000 0.908 234 N HN 0.452 nan 8.380 nan 0.000 0.542 235 S N -0.683 114.902 115.700 -0.192 0.000 2.608 235 S HA 0.496 4.963 4.470 -0.004 0.000 0.291 235 S C 1.284 175.964 174.600 0.133 0.000 1.146 235 S CA -0.617 57.508 58.200 -0.126 0.000 1.043 235 S CB 1.308 64.361 63.200 -0.244 0.000 1.037 235 S HN 0.226 nan 8.310 nan 0.000 0.520 236 N N 1.833 120.624 118.700 0.152 0.000 2.171 236 N HA -0.063 4.675 4.740 -0.004 0.000 0.184 236 N C 1.553 177.192 175.510 0.214 0.000 1.021 236 N CA 0.589 53.775 53.050 0.227 0.000 0.854 236 N CB -0.383 38.191 38.487 0.144 0.000 0.994 236 N HN 0.591 nan 8.380 nan 0.000 0.426 237 K N 1.584 122.073 120.400 0.149 0.000 2.034 237 K HA -0.102 4.216 4.320 -0.004 0.000 0.214 237 K C 1.926 178.624 176.600 0.164 0.000 1.051 237 K CA 1.023 57.398 56.287 0.147 0.000 0.931 237 K CB -0.455 32.117 32.500 0.120 0.000 0.715 237 K HN -0.035 nan 8.250 nan 0.000 0.446 238 V N -0.523 119.466 119.914 0.124 0.000 2.358 238 V HA -0.234 3.884 4.120 -0.004 0.000 0.246 238 V C 2.108 178.247 176.094 0.076 0.000 1.047 238 V CA 1.856 64.188 62.300 0.053 0.000 1.035 238 V CB -0.590 31.217 31.823 -0.027 0.000 0.658 238 V HN 0.404 nan 8.190 nan 0.000 0.452 239 W N 0.144 121.550 121.300 0.176 0.000 2.374 239 W HA -0.132 4.527 4.660 -0.001 0.000 0.288 239 W C 2.287 178.935 176.519 0.214 0.000 1.218 239 W CA 0.866 58.324 57.345 0.187 0.000 1.245 239 W CB -0.255 29.287 29.460 0.137 0.000 1.126 239 W HN 0.260 nan 8.180 nan 0.000 0.545 240 D N -0.107 120.536 120.400 0.405 0.000 2.144 240 D HA -0.149 4.489 4.640 -0.004 0.000 0.200 240 D C 1.343 177.885 176.300 0.403 0.000 0.978 240 D CA 1.361 55.570 54.000 0.349 0.000 0.833 240 D CB -0.434 40.519 40.800 0.255 0.000 0.961 240 D HN 0.127 nan 8.370 nan 0.000 0.470 241 D N -0.138 120.447 120.400 0.309 0.000 2.347 241 D HA -0.074 4.563 4.640 -0.004 0.000 0.213 241 D C 1.895 178.259 176.300 0.106 0.000 0.985 241 D CA 0.219 54.326 54.000 0.178 0.000 0.879 241 D CB 0.012 40.932 40.800 0.200 0.000 0.919 241 D HN 0.133 nan 8.370 nan 0.000 0.526 242 Q N 0.813 120.828 119.800 0.358 0.000 2.135 242 Q HA -0.153 4.185 4.340 -0.004 0.000 0.204 242 Q C 2.033 178.284 176.000 0.417 0.000 0.981 242 Q CA 1.389 57.487 55.803 0.492 0.000 0.856 242 Q CB -0.482 28.614 28.738 0.597 0.000 0.902 242 Q HN 0.550 nan 8.270 nan 0.000 0.425 243 W N 0.077 121.536 121.300 0.265 0.000 2.331 243 W HA -0.184 4.474 4.660 -0.003 0.000 0.291 243 W C 1.266 177.823 176.519 0.063 0.000 1.214 243 W CA 0.804 58.249 57.345 0.166 0.000 1.228 243 W CB -0.980 28.520 29.460 0.066 0.000 1.135 243 W HN 0.187 nan 8.180 nan 0.000 0.537 244 I N 0.386 120.183 120.570 -1.288 0.000 2.335 244 I HA -0.296 3.871 4.170 -0.004 0.000 0.251 244 I C 1.974 177.573 176.117 -0.863 0.000 1.129 244 I CA 1.587 62.028 61.300 -1.432 0.000 1.402 244 I CB -0.692 36.265 38.000 -1.739 0.000 1.069 244 I HN -0.224 nan 8.210 nan 0.000 0.424 245 F N -1.546 118.301 119.950 -0.173 0.000 2.797 245 F HA 0.003 4.527 4.527 -0.004 0.000 0.302 245 F C 1.425 177.095 175.800 -0.216 0.000 1.130 245 F CA 0.200 58.111 58.000 -0.149 0.000 1.387 245 F CB -0.513 38.402 39.000 -0.143 0.000 1.107 245 F HN 0.075 nan 8.300 nan 0.000 0.577 246 W N -1.905 119.376 121.300 -0.030 0.000 2.850 246 W HA 0.162 4.821 4.660 -0.001 0.000 0.260 246 W C 2.079 178.484 176.519 -0.190 0.000 1.129 246 W CA 0.466 57.712 57.345 -0.166 0.000 1.587 246 W CB -0.660 28.656 29.460 -0.240 0.000 1.041 246 W HN -0.385 nan 8.180 nan 0.000 0.614 247 V N 0.496 120.500 119.914 0.151 0.000 2.323 247 V HA -0.102 4.015 4.120 -0.004 0.000 0.244 247 V C 2.297 178.480 176.094 0.149 0.000 1.041 247 V CA 2.210 64.611 62.300 0.167 0.000 1.025 247 V CB -1.436 30.570 31.823 0.305 0.000 0.656 247 V HN 0.290 nan 8.190 nan 0.000 0.451 248 G N 0.871 109.688 108.800 0.029 0.000 2.480 248 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 248 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 248 G C -0.269 174.708 174.900 0.129 0.000 1.200 248 G CA 1.266 46.378 45.100 0.020 0.000 0.782 248 G HN 0.506 nan 8.290 nan 0.000 0.554 249 P HA -0.015 nan 4.420 nan 0.000 0.217 249 P C 1.458 178.996 177.300 0.397 0.000 1.150 249 P CA 0.594 63.838 63.100 0.239 0.000 0.832 249 P CB -0.086 31.734 31.700 0.200 0.000 0.787 250 F N -0.743 119.282 119.950 0.126 0.000 2.134 250 F HA -0.132 4.393 4.527 -0.004 0.000 0.299 250 F C 2.282 178.280 175.800 0.331 0.000 1.097 250 F CA 0.775 58.887 58.000 0.187 0.000 1.264 250 F CB -1.371 37.570 39.000 -0.097 0.000 1.001 250 F HN -0.138 nan 8.300 nan 0.000 0.479 251 I N -0.685 120.130 120.570 0.409 0.000 2.202 251 I HA -0.205 3.962 4.170 -0.004 0.000 0.242 251 I C 2.754 179.045 176.117 0.289 0.000 1.091 251 I CA 1.414 62.904 61.300 0.317 0.000 1.368 251 I CB -1.143 36.991 38.000 0.223 0.000 1.058 251 I HN 0.161 nan 8.210 nan 0.000 0.410 252 G N 0.576 109.537 108.800 0.268 0.000 2.469 252 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.219 252 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.219 252 G C 1.844 176.928 174.900 0.306 0.000 1.150 252 G CA 0.937 46.213 45.100 0.293 0.000 0.763 252 G HN 0.500 nan 8.290 nan 0.000 0.561 253 A N 1.104 124.087 122.820 0.272 0.000 1.902 253 A HA 0.255 4.573 4.320 -0.004 0.000 0.217 253 A C 2.825 180.540 177.584 0.218 0.000 1.181 253 A CA 2.373 54.545 52.037 0.225 0.000 0.623 253 A CB -0.798 18.339 19.000 0.229 0.000 0.818 253 A HN 0.833 nan 8.150 nan 0.000 0.443 254 A N -0.679 122.300 122.820 0.264 0.000 1.930 254 A HA 0.053 4.370 4.320 -0.004 0.000 0.217 254 A C 2.192 179.887 177.584 0.185 0.000 1.175 254 A CA 1.662 53.807 52.037 0.180 0.000 0.627 254 A CB -0.814 18.337 19.000 0.252 0.000 0.815 254 A HN 0.390 nan 8.150 nan 0.000 0.443 255 V N -0.117 119.951 119.914 0.256 0.000 2.427 255 V HA -0.213 3.905 4.120 -0.004 0.000 0.248 255 V C 3.008 179.364 176.094 0.436 0.000 1.051 255 V CA 1.752 64.237 62.300 0.307 0.000 1.048 255 V CB -1.187 30.810 31.823 0.290 0.000 0.666 255 V HN 0.597 nan 8.190 nan 0.000 0.456 256 A N 0.143 123.151 122.820 0.313 0.000 1.902 256 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 256 A C 2.439 180.061 177.584 0.063 0.000 1.181 256 A CA 2.010 54.031 52.037 -0.027 0.000 0.623 256 A CB -0.724 18.122 19.000 -0.257 0.000 0.818 256 A HN 0.552 nan 8.150 nan 0.000 0.443 257 A N -0.038 122.822 122.820 0.067 0.000 1.877 257 A HA 0.145 4.462 4.320 -0.004 0.000 0.216 257 A C 2.535 180.062 177.584 -0.096 0.000 1.186 257 A CA 2.200 54.127 52.037 -0.183 0.000 0.620 257 A CB -1.113 17.879 19.000 -0.014 0.000 0.822 257 A HN 1.060 nan 8.150 nan 0.000 0.443 258 A N -1.392 121.455 122.820 0.045 0.000 1.865 258 A HA -0.153 4.164 4.320 -0.004 0.000 0.217 258 A C 2.172 179.830 177.584 0.123 0.000 1.191 258 A CA 1.832 53.912 52.037 0.072 0.000 0.623 258 A CB -0.970 18.090 19.000 0.099 0.000 0.826 258 A HN 0.717 nan 8.150 nan 0.000 0.444 259 Y N 0.484 120.820 120.300 0.059 0.000 2.097 259 Y HA -0.308 4.239 4.550 -0.004 0.000 0.282 259 Y C 2.538 178.467 175.900 0.048 0.000 1.152 259 Y CA 2.353 60.504 58.100 0.086 0.000 1.136 259 Y CB -0.737 37.818 38.460 0.159 0.000 0.975 259 Y HN 0.665 nan 8.280 nan 0.000 0.498 260 H N 0.221 119.148 119.070 -0.238 0.000 2.319 260 H HA -0.226 4.328 4.556 -0.004 0.000 0.299 260 H C 2.129 177.265 175.328 -0.319 0.000 1.092 260 H CA 2.140 57.965 56.048 -0.371 0.000 1.302 260 H CB -0.518 28.822 29.762 -0.703 0.000 1.373 260 H HN 0.517 nan 8.280 nan 0.000 0.497 261 Q N -0.390 119.162 119.800 -0.414 0.000 2.112 261 Q HA -0.233 4.104 4.340 -0.004 0.000 0.206 261 Q C 2.154 178.028 176.000 -0.210 0.000 0.987 261 Q CA 2.008 57.620 55.803 -0.319 0.000 0.858 261 Q CB -0.350 28.316 28.738 -0.119 0.000 0.905 261 Q HN 0.594 nan 8.270 nan 0.000 0.420 262 Y N 0.531 120.686 120.300 -0.241 0.000 2.206 262 Y HA -0.136 4.411 4.550 -0.004 0.000 0.292 262 Y C 2.054 177.804 175.900 -0.249 0.000 1.123 262 Y CA 1.453 59.436 58.100 -0.194 0.000 1.142 262 Y CB -0.028 38.370 38.460 -0.104 0.000 1.006 262 Y HN 0.059 nan 8.280 nan 0.000 0.518 263 V N -0.831 118.876 119.914 -0.346 0.000 3.440 263 V HA -0.127 3.991 4.120 -0.004 0.000 0.274 263 V C 1.285 177.168 176.094 -0.352 0.000 1.207 263 V CA 0.505 62.571 62.300 -0.390 0.000 1.183 263 V CB -1.914 29.656 31.823 -0.420 0.000 0.837 263 V HN 0.433 nan 8.190 nan 0.000 0.532 264 L N 1.154 122.146 121.223 -0.385 0.000 4.054 264 L HA -0.250 4.088 4.340 -0.004 0.000 0.475 264 L C 1.470 178.162 176.870 -0.297 0.000 1.166 264 L CA 1.377 56.011 54.840 -0.343 0.000 0.688 264 L CB -0.730 41.156 42.059 -0.289 0.000 1.512 264 L HN 0.783 nan 8.230 nan 0.000 0.799 265 R N -1.647 118.636 120.500 -0.361 0.000 2.629 265 R HA 0.504 4.842 4.340 -0.004 0.000 0.386 265 R C 1.459 177.675 176.300 -0.139 0.000 1.071 265 R CA 0.347 56.323 56.100 -0.207 0.000 1.104 265 R CB 0.257 30.481 30.300 -0.126 0.000 1.370 265 R HN 0.228 nan 8.270 nan 0.000 0.574 266 A N 1.693 124.366 122.820 -0.246 0.000 1.898 266 A HA -0.010 4.308 4.320 -0.004 0.000 0.216 266 A C 2.391 180.009 177.584 0.056 0.000 1.181 266 A CA 1.533 53.617 52.037 0.079 0.000 0.620 266 A CB -0.596 18.431 19.000 0.044 0.000 0.819 266 A HN 0.493 nan 8.150 nan 0.000 0.442 267 A N -0.354 122.449 122.820 -0.028 0.000 1.862 267 A HA 0.128 4.445 4.320 -0.004 0.000 0.217 267 A C 1.744 179.330 177.584 0.002 0.000 1.251 267 A CA 2.789 54.812 52.037 -0.023 0.000 0.673 267 A CB -0.914 18.056 19.000 -0.049 0.000 0.843 267 A HN 1.658 nan 8.150 nan 0.000 0.458 268 A N -1.948 120.871 122.820 -0.001 0.000 3.106 268 A HA 0.504 4.822 4.320 -0.004 0.000 0.227 268 A C -0.201 177.388 177.584 0.009 0.000 0.920 268 A CA -0.498 51.545 52.037 0.009 0.000 1.088 268 A CB 0.330 19.331 19.000 0.001 0.000 1.233 268 A HN 0.274 nan 8.150 nan 0.000 0.503 269 I N 1.563 122.142 120.570 0.014 0.000 2.293 269 I HA 0.112 4.280 4.170 -0.004 0.000 0.299 269 I C 0.410 176.547 176.117 0.034 0.000 1.153 269 I CA 0.064 61.374 61.300 0.018 0.000 1.302 269 I CB 0.159 38.167 38.000 0.013 0.000 1.460 269 I HN 0.314 nan 8.210 nan 0.000 0.552 270 K N 6.153 126.568 120.400 0.025 0.000 2.285 270 K HA 0.461 4.779 4.320 -0.004 0.000 0.286 270 K C -0.161 176.451 176.600 0.019 0.000 1.072 270 K CA -0.268 56.034 56.287 0.026 0.000 0.913 270 K CB 0.795 33.308 32.500 0.022 0.000 1.067 270 K HN 0.603 nan 8.250 nan 0.000 0.479 271 A N 5.397 128.228 122.820 0.019 0.000 2.450 271 A HA 0.322 4.640 4.320 -0.004 0.000 0.255 271 A C -0.502 177.088 177.584 0.009 0.000 1.096 271 A CA -0.443 51.599 52.037 0.010 0.000 0.778 271 A CB -0.116 18.884 19.000 -0.000 0.000 1.031 271 A HN 0.780 nan 8.150 nan 0.000 0.494 272 L N 3.142 124.369 121.223 0.006 0.000 2.278 272 L HA 0.399 4.737 4.340 -0.004 0.000 0.287 272 L C 1.272 178.144 176.870 0.002 0.000 1.072 272 L CA -0.178 54.666 54.840 0.006 0.000 0.819 272 L CB 0.993 43.055 42.059 0.005 0.000 1.176 272 L HN 0.864 nan 8.230 nan 0.000 0.435 273 G N 2.265 111.070 108.800 0.008 0.000 2.491 273 G HA2 0.336 4.293 3.960 -0.004 0.000 0.238 273 G HA3 0.336 4.293 3.960 -0.004 0.000 0.238 273 G C -0.171 174.724 174.900 -0.008 0.000 1.277 273 G CA -0.148 44.956 45.100 0.006 0.000 0.851 273 G HN 0.558 nan 8.290 nan 0.000 0.573 274 S N 0.000 115.684 115.700 -0.027 0.000 2.498 274 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 274 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 274 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517