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 1imc_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.439 176.519 -0.134 0.000 1.175 5 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 5 W CB 0.000 29.488 29.460 0.047 0.000 1.126 6 Q N 1.686 121.578 119.800 0.154 0.000 2.187 6 Q HA -0.083 4.257 4.340 -0.001 0.000 0.199 6 Q C 1.762 177.762 176.000 -0.001 0.000 0.957 6 Q CA 1.921 57.720 55.803 -0.006 0.000 0.857 6 Q CB -0.203 28.543 28.738 0.013 0.000 0.929 6 Q HN 0.359 nan 8.270 nan 0.000 0.453 7 E N -0.847 119.413 120.200 0.100 0.000 2.021 7 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 7 E C 1.812 178.526 176.600 0.191 0.000 1.015 7 E CA 1.929 58.420 56.400 0.151 0.000 0.824 7 E CB -0.126 29.706 29.700 0.220 0.000 0.762 7 E HN 0.487 nan 8.360 nan 0.000 0.454 8 C N 0.792 120.208 119.300 0.194 0.000 2.413 8 C HA -0.133 4.326 4.460 -0.001 0.000 0.276 8 C C 2.801 177.780 174.990 -0.018 0.000 1.248 8 C CA 0.901 59.995 59.018 0.126 0.000 1.742 8 C CB -0.958 26.647 27.740 -0.224 0.000 2.017 8 C HN 0.572 nan 8.230 nan 0.000 0.481 9 M N 0.815 120.083 119.600 -0.553 0.000 2.236 9 M HA -0.096 4.384 4.480 -0.001 0.000 0.266 9 M C 1.722 177.818 176.300 -0.340 0.000 1.070 9 M CA 1.593 56.263 55.300 -1.049 0.000 1.137 9 M CB -0.407 31.235 32.600 -1.597 0.000 1.378 9 M HN 0.306 nan 8.290 nan 0.000 0.426 10 D N -0.582 119.729 120.400 -0.149 0.000 2.219 10 D HA -0.176 4.463 4.640 -0.001 0.000 0.205 10 D C 1.607 177.969 176.300 0.103 0.000 0.970 10 D CA 1.053 55.036 54.000 -0.028 0.000 0.851 10 D CB -0.176 40.625 40.800 0.002 0.000 0.943 10 D HN 0.404 nan 8.370 nan 0.000 0.488 11 Y N 1.635 121.950 120.300 0.025 0.000 2.200 11 Y HA -0.066 4.484 4.550 -0.001 0.000 0.290 11 Y C 2.235 178.191 175.900 0.094 0.000 1.137 11 Y CA 0.997 59.149 58.100 0.086 0.000 1.163 11 Y CB -0.560 38.008 38.460 0.180 0.000 0.988 11 Y HN -0.076 nan 8.280 nan 0.000 0.518 12 A N -0.780 122.135 122.820 0.159 0.000 1.902 12 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 12 A C 2.378 179.980 177.584 0.030 0.000 1.181 12 A CA 2.068 54.197 52.037 0.153 0.000 0.623 12 A CB -1.273 17.962 19.000 0.392 0.000 0.818 12 A HN 0.270 nan 8.150 nan 0.000 0.443 13 V N -0.855 119.060 119.914 0.000 0.000 2.515 13 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 13 V C 2.654 178.692 176.094 -0.094 0.000 1.058 13 V CA 2.363 64.639 62.300 -0.041 0.000 1.064 13 V CB -0.929 30.862 31.823 -0.053 0.000 0.675 13 V HN 0.610 nan 8.190 nan 0.000 0.461 14 T N -0.305 114.200 114.554 -0.081 0.000 2.851 14 T HA -0.026 4.323 4.350 -0.001 0.000 0.262 14 T C 1.823 176.434 174.700 -0.148 0.000 1.043 14 T CA 0.901 62.944 62.100 -0.095 0.000 1.140 14 T CB -0.132 68.726 68.868 -0.017 0.000 0.872 14 T HN 0.171 nan 8.240 nan 0.000 0.446 15 L N 1.393 122.477 121.223 -0.232 0.000 2.046 15 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 15 L C 2.714 179.518 176.870 -0.111 0.000 1.077 15 L CA 1.692 56.389 54.840 -0.238 0.000 0.747 15 L CB -1.165 40.679 42.059 -0.357 0.000 0.896 15 L HN 0.223 nan 8.230 nan 0.000 0.432 16 A N -0.990 121.789 122.820 -0.069 0.000 1.877 16 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 16 A C 2.517 180.079 177.584 -0.036 0.000 1.186 16 A CA 1.795 53.836 52.037 0.006 0.000 0.620 16 A CB -0.542 18.480 19.000 0.036 0.000 0.822 16 A HN 0.341 nan 8.150 nan 0.000 0.443 17 R N -0.821 119.529 120.500 -0.250 0.000 2.120 17 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 17 R C 2.453 178.718 176.300 -0.057 0.000 1.123 17 R CA 1.761 57.640 56.100 -0.368 0.000 0.975 17 R CB -0.204 29.880 30.300 -0.361 0.000 0.866 17 R HN 0.735 nan 8.270 nan 0.000 0.446 18 Q N -0.682 119.092 119.800 -0.043 0.000 1.969 18 Q HA -0.091 4.248 4.340 -0.001 0.000 0.198 18 Q C 2.192 178.209 176.000 0.028 0.000 0.978 18 Q CA 1.497 57.295 55.803 -0.009 0.000 0.830 18 Q CB -0.192 28.520 28.738 -0.043 0.000 0.896 18 Q HN 0.369 nan 8.270 nan 0.000 0.431 19 A N 1.008 123.839 122.820 0.018 0.000 1.909 19 A HA -0.280 4.040 4.320 -0.001 0.000 0.221 19 A C 2.252 179.884 177.584 0.081 0.000 1.223 19 A CA 2.185 54.239 52.037 0.029 0.000 0.658 19 A CB -1.672 17.344 19.000 0.026 0.000 0.831 19 A HN 0.564 nan 8.150 nan 0.000 0.462 20 G N -1.219 107.703 108.800 0.204 0.000 2.440 20 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 20 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 20 G C 1.453 176.467 174.900 0.190 0.000 1.154 20 G CA 1.114 46.383 45.100 0.282 0.000 0.767 20 G HN 0.679 nan 8.290 nan 0.000 0.552 21 E N -0.323 119.985 120.200 0.180 0.000 2.077 21 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 21 E C 2.788 179.432 176.600 0.074 0.000 0.989 21 E CA 0.952 57.420 56.400 0.114 0.000 0.800 21 E CB -0.070 29.676 29.700 0.076 0.000 0.746 21 E HN 0.293 nan 8.360 nan 0.000 0.452 22 V N 0.546 120.493 119.914 0.056 0.000 2.255 22 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 22 V C 2.317 178.446 176.094 0.057 0.000 1.051 22 V CA 1.568 63.892 62.300 0.039 0.000 1.018 22 V CB -0.520 31.309 31.823 0.009 0.000 0.641 22 V HN 0.157 nan 8.190 nan 0.000 0.445 23 V N -1.361 118.576 119.914 0.038 0.000 2.343 23 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 23 V C 2.395 178.631 176.094 0.238 0.000 1.051 23 V CA 2.241 64.569 62.300 0.047 0.000 1.036 23 V CB -0.673 31.097 31.823 -0.087 0.000 0.654 23 V HN 0.648 nan 8.190 nan 0.000 0.451 24 c N -0.498 118.182 118.600 0.133 0.000 2.500 24 c HA -0.011 4.559 4.570 -0.001 0.000 0.273 24 c C 2.622 176.762 174.090 0.084 0.000 1.428 24 c CA 0.703 57.097 56.329 0.108 0.000 1.766 24 c CB -0.835 41.696 42.510 0.034 0.000 1.817 24 c HN 0.670 nan 8.230 nan 0.000 0.543 25 E N 1.131 121.383 120.200 0.087 0.000 2.076 25 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 25 E C 2.247 178.893 176.600 0.077 0.000 0.979 25 E CA 1.027 57.465 56.400 0.063 0.000 0.807 25 E CB -0.113 29.618 29.700 0.052 0.000 0.761 25 E HN 0.538 nan 8.360 nan 0.000 0.454 26 A N 1.371 124.277 122.820 0.143 0.000 1.978 26 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 26 A C 2.162 179.802 177.584 0.092 0.000 1.170 26 A CA 1.086 53.239 52.037 0.193 0.000 0.636 26 A CB -0.620 18.609 19.000 0.380 0.000 0.810 26 A HN 0.491 nan 8.150 nan 0.000 0.448 27 I N -1.079 119.525 120.570 0.056 0.000 2.830 27 I HA -0.153 4.017 4.170 -0.001 0.000 0.263 27 I C 1.495 177.504 176.117 -0.180 0.000 1.230 27 I CA 0.987 62.136 61.300 -0.251 0.000 1.480 27 I CB 0.020 37.943 38.000 -0.128 0.000 1.095 27 I HN 0.139 nan 8.210 nan 0.000 0.455 28 K N 0.715 121.068 120.400 -0.079 0.000 2.366 28 K HA 0.073 4.392 4.320 -0.001 0.000 0.198 28 K C 0.394 176.954 176.600 -0.066 0.000 1.044 28 K CA 0.439 56.687 56.287 -0.065 0.000 0.973 28 K CB -0.394 32.087 32.500 -0.032 0.000 0.767 28 K HN 0.518 nan 8.250 nan 0.000 0.475 29 N N 0.516 119.176 118.700 -0.067 0.000 2.776 29 N HA 0.108 4.848 4.740 -0.001 0.000 0.319 29 N C -0.640 174.835 175.510 -0.059 0.000 1.316 29 N CA -0.762 52.261 53.050 -0.045 0.000 0.890 29 N CB 0.958 39.436 38.487 -0.016 0.000 1.165 29 N HN -0.103 nan 8.380 nan 0.000 0.596 30 E N 0.808 120.986 120.200 -0.037 0.000 2.344 30 E HA 0.090 4.439 4.350 -0.001 0.000 0.270 30 E C -0.962 175.620 176.600 -0.031 0.000 1.021 30 E CA 0.287 56.666 56.400 -0.036 0.000 0.887 30 E CB 0.770 30.458 29.700 -0.021 0.000 0.997 30 E HN 0.212 nan 8.360 nan 0.000 0.429 31 M N 2.819 122.392 119.600 -0.044 0.000 2.472 31 M HA 0.195 4.674 4.480 -0.001 0.000 0.331 31 M C -0.391 175.906 176.300 -0.005 0.000 1.170 31 M CA 0.008 55.293 55.300 -0.026 0.000 1.009 31 M CB 1.276 33.831 32.600 -0.075 0.000 1.672 31 M HN 0.297 nan 8.290 nan 0.000 0.453 32 N N 2.274 120.988 118.700 0.023 0.000 2.699 32 N HA 0.342 5.082 4.740 -0.001 0.000 0.232 32 N C -1.634 173.890 175.510 0.023 0.000 1.027 32 N CA -0.349 52.711 53.050 0.017 0.000 0.920 32 N CB 0.899 39.397 38.487 0.018 0.000 1.148 32 N HN 0.306 nan 8.380 nan 0.000 0.509 33 V N 4.152 124.072 119.914 0.010 0.000 2.348 33 V HA 0.339 4.459 4.120 -0.001 0.000 0.270 33 V C 0.303 176.403 176.094 0.010 0.000 1.037 33 V CA -0.164 62.145 62.300 0.014 0.000 0.872 33 V CB 0.835 32.652 31.823 -0.010 0.000 1.002 33 V HN 0.590 nan 8.190 nan 0.000 0.464 34 M N 4.488 124.098 119.600 0.016 0.000 2.849 34 M HA 0.637 5.117 4.480 -0.001 0.000 0.299 34 M C -0.575 175.734 176.300 0.015 0.000 1.223 34 M CA -0.531 54.776 55.300 0.011 0.000 0.856 34 M CB 1.789 34.393 32.600 0.006 0.000 1.680 34 M HN 0.343 nan 8.290 nan 0.000 0.506 35 L N 0.180 121.411 121.223 0.012 0.000 2.332 35 L HA 0.512 4.851 4.340 -0.001 0.000 0.269 35 L C 0.327 177.205 176.870 0.014 0.000 1.016 35 L CA -0.582 54.268 54.840 0.017 0.000 0.809 35 L CB 1.572 43.640 42.059 0.016 0.000 1.280 35 L HN 0.724 nan 8.230 nan 0.000 0.447 36 K N -0.034 120.378 120.400 0.020 0.000 3.857 36 K HA 0.222 4.542 4.320 -0.001 0.000 0.259 36 K C 1.536 178.151 176.600 0.025 0.000 1.373 36 K CA -0.119 56.179 56.287 0.018 0.000 1.484 36 K CB 0.005 32.516 32.500 0.019 0.000 2.418 36 K HN 0.413 nan 8.250 nan 0.000 0.500 37 S N 1.264 116.986 115.700 0.036 0.000 2.428 37 S HA -0.019 4.451 4.470 -0.001 0.000 0.230 37 S C 0.727 175.347 174.600 0.034 0.000 1.014 37 S CA 0.833 59.058 58.200 0.041 0.000 0.957 37 S CB 0.019 63.254 63.200 0.058 0.000 0.784 37 S HN 0.498 nan 8.310 nan 0.000 0.499 38 S N -0.918 114.802 115.700 0.033 0.000 2.655 38 S HA 0.324 4.794 4.470 -0.001 0.000 0.266 38 S C -2.918 171.699 174.600 0.027 0.000 1.149 38 S CA -1.040 57.178 58.200 0.029 0.000 0.818 38 S CB 0.740 63.958 63.200 0.031 0.000 1.130 38 S HN -0.118 nan 8.310 nan 0.000 0.476 39 P HA -0.038 nan 4.420 nan 0.000 0.224 39 P C 1.257 178.575 177.300 0.031 0.000 1.142 39 P CA 1.389 64.504 63.100 0.024 0.000 0.778 39 P CB -0.359 31.353 31.700 0.020 0.000 0.764 40 V N -5.131 114.804 119.914 0.035 0.000 3.612 40 V HA 0.299 4.418 4.120 -0.001 0.000 0.268 40 V C 0.678 176.803 176.094 0.052 0.000 1.365 40 V CA 0.052 62.377 62.300 0.043 0.000 1.044 40 V CB -0.513 31.332 31.823 0.037 0.000 0.820 40 V HN -0.151 nan 8.190 nan 0.000 0.444 41 D N 2.311 122.741 120.400 0.049 0.000 2.374 41 D HA 0.391 5.030 4.640 -0.001 0.000 0.240 41 D C -0.184 176.146 176.300 0.050 0.000 1.229 41 D CA 0.239 54.273 54.000 0.057 0.000 0.895 41 D CB 0.237 41.071 40.800 0.057 0.000 1.046 41 D HN 0.417 nan 8.370 nan 0.000 0.498 42 L N 2.400 123.658 121.223 0.058 0.000 2.375 42 L HA 0.706 5.046 4.340 -0.001 0.000 0.268 42 L C 0.123 177.020 176.870 0.046 0.000 1.058 42 L CA -1.036 53.836 54.840 0.053 0.000 0.803 42 L CB 1.797 43.897 42.059 0.068 0.000 1.212 42 L HN 0.038 nan 8.230 nan 0.000 0.451 43 V N 0.188 120.125 119.914 0.038 0.000 3.204 43 V HA 0.637 4.756 4.120 -0.001 0.000 0.298 43 V C -0.640 175.476 176.094 0.037 0.000 1.328 43 V CA -0.134 62.180 62.300 0.025 0.000 1.035 43 V CB 2.837 34.656 31.823 -0.007 0.000 1.095 43 V HN 1.006 nan 8.190 nan 0.000 0.442 44 T N 1.621 116.197 114.554 0.037 0.000 2.907 44 T HA 0.750 5.100 4.350 -0.001 0.000 0.290 44 T C 1.047 175.757 174.700 0.017 0.000 1.066 44 T CA 0.057 62.192 62.100 0.059 0.000 1.012 44 T CB 1.787 70.751 68.868 0.161 0.000 1.184 44 T HN 1.487 nan 8.240 nan 0.000 0.522 45 A N 0.794 123.628 122.820 0.024 0.000 1.978 45 A HA -0.007 4.313 4.320 -0.001 0.000 0.220 45 A C 2.265 179.839 177.584 -0.016 0.000 1.170 45 A CA 2.362 54.399 52.037 0.001 0.000 0.636 45 A CB -1.802 17.204 19.000 0.010 0.000 0.810 45 A HN 0.940 nan 8.150 nan 0.000 0.448 46 T N 0.067 114.620 114.554 -0.001 0.000 2.788 46 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 46 T C 1.412 176.029 174.700 -0.139 0.000 1.044 46 T CA 1.658 63.724 62.100 -0.057 0.000 1.139 46 T CB -0.472 68.370 68.868 -0.043 0.000 0.867 46 T HN 0.579 nan 8.240 nan 0.000 0.454 47 D N 1.139 121.448 120.400 -0.151 0.000 2.092 47 D HA -0.112 4.528 4.640 -0.001 0.000 0.193 47 D C 2.462 178.685 176.300 -0.127 0.000 0.994 47 D CA 1.250 55.154 54.000 -0.161 0.000 0.828 47 D CB -0.163 40.562 40.800 -0.125 0.000 0.963 47 D HN 0.432 nan 8.370 nan 0.000 0.450 48 Q N 0.116 119.856 119.800 -0.099 0.000 2.020 48 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 48 Q C 2.050 177.997 176.000 -0.089 0.000 0.982 48 Q CA 0.974 56.721 55.803 -0.093 0.000 0.838 48 Q CB -0.068 28.627 28.738 -0.072 0.000 0.899 48 Q HN 0.056 nan 8.270 nan 0.000 0.423 49 K N 0.734 121.089 120.400 -0.074 0.000 2.059 49 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 49 K C 1.907 178.459 176.600 -0.079 0.000 1.050 49 K CA 1.607 57.855 56.287 -0.066 0.000 0.927 49 K CB -0.403 32.067 32.500 -0.049 0.000 0.714 49 K HN 0.134 nan 8.250 nan 0.000 0.447 50 V N 1.071 120.930 119.914 -0.091 0.000 2.323 50 V HA -0.201 3.918 4.120 -0.001 0.000 0.244 50 V C 2.546 178.580 176.094 -0.101 0.000 1.041 50 V CA 2.210 64.455 62.300 -0.091 0.000 1.025 50 V CB -0.485 31.277 31.823 -0.102 0.000 0.656 50 V HN 0.492 nan 8.190 nan 0.000 0.451 51 E N 0.662 120.795 120.200 -0.113 0.000 2.085 51 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 51 E C 2.160 178.675 176.600 -0.141 0.000 0.994 51 E CA 1.838 58.163 56.400 -0.124 0.000 0.801 51 E CB -0.215 29.401 29.700 -0.141 0.000 0.743 51 E HN 0.519 nan 8.360 nan 0.000 0.453 52 K N -0.136 120.186 120.400 -0.130 0.000 2.057 52 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 52 K C 2.288 178.799 176.600 -0.148 0.000 1.049 52 K CA 1.731 57.935 56.287 -0.138 0.000 0.931 52 K CB -0.245 32.191 32.500 -0.107 0.000 0.714 52 K HN 0.307 nan 8.250 nan 0.000 0.440 53 M N 0.842 120.369 119.600 -0.122 0.000 2.067 53 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 53 M C 1.829 178.039 176.300 -0.150 0.000 1.069 53 M CA 1.645 56.876 55.300 -0.116 0.000 1.117 53 M CB -0.133 32.414 32.600 -0.088 0.000 1.334 53 M HN 0.108 nan 8.290 nan 0.000 0.407 54 L N 0.427 121.558 121.223 -0.153 0.000 2.081 54 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 54 L C 2.426 179.131 176.870 -0.275 0.000 1.080 54 L CA 1.439 56.172 54.840 -0.178 0.000 0.754 54 L CB -0.639 41.351 42.059 -0.116 0.000 0.893 54 L HN 0.451 nan 8.230 nan 0.000 0.433 55 I N -1.225 119.144 120.570 -0.335 0.000 2.235 55 I HA -0.204 3.965 4.170 -0.001 0.000 0.241 55 I C 2.572 178.347 176.117 -0.570 0.000 1.085 55 I CA 1.018 61.943 61.300 -0.624 0.000 1.378 55 I CB -0.304 37.324 38.000 -0.620 0.000 1.076 55 I HN 0.144 nan 8.210 nan 0.000 0.415 56 S N 0.201 115.699 115.700 -0.336 0.000 2.387 56 S HA -0.219 4.251 4.470 -0.001 0.000 0.230 56 S C 2.120 176.628 174.600 -0.154 0.000 1.035 56 S CA 1.836 59.905 58.200 -0.218 0.000 1.014 56 S CB -0.388 62.727 63.200 -0.141 0.000 0.836 56 S HN 0.395 nan 8.310 nan 0.000 0.466 57 S N 0.662 116.271 115.700 -0.150 0.000 2.387 57 S HA 0.122 4.592 4.470 -0.001 0.000 0.226 57 S C 1.692 176.309 174.600 0.029 0.000 1.026 57 S CA 0.508 58.678 58.200 -0.051 0.000 0.972 57 S CB -0.269 62.878 63.200 -0.088 0.000 0.814 57 S HN 0.455 nan 8.310 nan 0.000 0.477 58 I N 0.766 121.262 120.570 -0.123 0.000 2.296 58 I HA -0.028 4.142 4.170 -0.001 0.000 0.242 58 I C 2.490 178.660 176.117 0.088 0.000 1.087 58 I CA 0.873 62.112 61.300 -0.101 0.000 1.393 58 I CB -0.288 37.390 38.000 -0.537 0.000 1.093 58 I HN 0.169 nan 8.210 nan 0.000 0.421 59 K N 0.954 121.346 120.400 -0.015 0.000 2.113 59 K HA -0.305 4.015 4.320 -0.001 0.000 0.208 59 K C 2.058 178.722 176.600 0.107 0.000 1.047 59 K CA 2.046 58.417 56.287 0.140 0.000 0.928 59 K CB -0.092 32.350 32.500 -0.096 0.000 0.716 59 K HN 0.305 nan 8.250 nan 0.000 0.446 60 E N 0.582 120.806 120.200 0.039 0.000 2.058 60 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 60 E C 1.855 178.460 176.600 0.008 0.000 0.997 60 E CA 1.474 57.888 56.400 0.024 0.000 0.801 60 E CB 0.069 29.775 29.700 0.010 0.000 0.746 60 E HN 0.111 nan 8.360 nan 0.000 0.450 61 K N -0.955 119.457 120.400 0.020 0.000 2.361 61 K HA -0.020 4.299 4.320 -0.001 0.000 0.196 61 K C -0.344 176.027 176.600 -0.381 0.000 1.039 61 K CA 0.303 56.471 56.287 -0.198 0.000 1.001 61 K CB 0.418 32.725 32.500 -0.322 0.000 0.795 61 K HN 0.191 nan 8.250 nan 0.000 0.495 62 Y N 0.287 120.570 120.300 -0.029 0.000 2.584 62 Y HA 0.249 4.798 4.550 -0.001 0.000 0.358 62 Y C -2.072 173.871 175.900 0.072 0.000 1.028 62 Y CA -2.386 55.675 58.100 -0.065 0.000 1.148 62 Y CB 1.218 39.396 38.460 -0.469 0.000 1.126 62 Y HN 0.026 nan 8.280 nan 0.000 0.658 63 P HA -0.092 nan 4.420 nan 0.000 0.230 63 P C 0.949 178.397 177.300 0.247 0.000 1.158 63 P CA 1.075 64.304 63.100 0.215 0.000 0.769 63 P CB 0.396 32.173 31.700 0.128 0.000 0.807 64 S N -1.361 114.520 115.700 0.302 0.000 2.383 64 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 64 S C 1.120 175.914 174.600 0.323 0.000 1.026 64 S CA 0.571 58.958 58.200 0.312 0.000 0.981 64 S CB -1.190 62.238 63.200 0.380 0.000 0.818 64 S HN 0.396 nan 8.310 nan 0.000 0.472 65 H N 1.848 121.013 119.070 0.157 0.000 2.615 65 H HA 0.349 4.905 4.556 -0.001 0.000 0.363 65 H C 0.282 175.440 175.328 -0.282 0.000 1.148 65 H CA -0.155 55.888 56.048 -0.009 0.000 1.401 65 H CB 0.663 30.505 29.762 0.133 0.000 1.461 65 H HN 0.315 nan 8.280 nan 0.000 0.588 66 S N 1.562 117.086 115.700 -0.293 0.000 2.713 66 S HA 0.547 5.017 4.470 -0.001 0.000 0.283 66 S C -0.811 173.286 174.600 -0.839 0.000 1.161 66 S CA -0.868 57.098 58.200 -0.389 0.000 0.999 66 S CB 1.034 64.139 63.200 -0.159 0.000 1.039 66 S HN 0.388 nan 8.310 nan 0.000 0.548 67 F N -0.068 119.952 119.950 0.116 0.000 2.557 67 F HA 0.532 5.059 4.527 -0.001 0.000 0.316 67 F C -0.403 175.441 175.800 0.074 0.000 1.141 67 F CA -0.893 57.175 58.000 0.113 0.000 0.922 67 F CB 1.164 40.198 39.000 0.057 0.000 1.194 67 F HN 0.377 nan 8.300 nan 0.000 0.443 68 I N 2.526 123.221 120.570 0.207 0.000 2.359 68 I HA 0.742 4.912 4.170 -0.001 0.000 0.294 68 I C 0.273 176.480 176.117 0.151 0.000 0.987 68 I CA -0.509 60.899 61.300 0.180 0.000 1.225 68 I CB 1.676 39.804 38.000 0.213 0.000 1.366 68 I HN 0.756 nan 8.210 nan 0.000 0.466 69 G N 3.648 112.440 108.800 -0.013 0.000 2.701 69 G HA2 0.230 4.190 3.960 -0.001 0.000 0.300 69 G HA3 0.230 4.190 3.960 -0.001 0.000 0.300 69 G C 0.098 174.641 174.900 -0.593 0.000 1.410 69 G CA -0.366 44.620 45.100 -0.190 0.000 1.014 69 G HN 0.733 nan 8.290 nan 0.000 0.509 70 E N 0.639 120.251 120.200 -0.980 0.000 2.058 70 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 70 E C 1.491 177.603 176.600 -0.814 0.000 0.997 70 E CA 1.521 56.951 56.400 -1.617 0.000 0.801 70 E CB 0.201 29.081 29.700 -1.367 0.000 0.746 70 E HN 0.521 nan 8.360 nan 0.000 0.450 71 E N 0.065 119.981 120.200 -0.473 0.000 2.250 71 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 71 E C 2.211 178.683 176.600 -0.213 0.000 0.986 71 E CA 0.608 56.839 56.400 -0.282 0.000 0.849 71 E CB 0.128 29.707 29.700 -0.202 0.000 0.797 71 E HN 0.186 nan 8.360 nan 0.000 0.482 72 S N 1.341 116.912 115.700 -0.215 0.000 2.356 72 S HA -0.115 4.354 4.470 -0.001 0.000 0.223 72 S C 2.319 176.849 174.600 -0.117 0.000 1.032 72 S CA 1.111 59.229 58.200 -0.138 0.000 1.005 72 S CB -0.518 62.617 63.200 -0.107 0.000 0.867 72 S HN 0.036 nan 8.310 nan 0.000 0.449 73 V N 2.130 121.943 119.914 -0.167 0.000 2.469 73 V HA -0.196 3.923 4.120 -0.001 0.000 0.251 73 V C 2.617 178.667 176.094 -0.074 0.000 1.064 73 V CA 1.680 63.924 62.300 -0.094 0.000 1.066 73 V CB -1.162 30.605 31.823 -0.093 0.000 0.667 73 V HN 0.593 nan 8.190 nan 0.000 0.461 74 A N -0.531 122.212 122.820 -0.129 0.000 2.119 74 A HA 0.271 4.591 4.320 -0.001 0.000 0.216 74 A C 1.916 179.468 177.584 -0.054 0.000 1.152 74 A CA 1.079 53.068 52.037 -0.081 0.000 0.708 74 A CB -0.275 18.659 19.000 -0.109 0.000 0.805 74 A HN 0.566 nan 8.150 nan 0.000 0.460 75 A N -1.175 121.609 122.820 -0.061 0.000 2.797 75 A HA 0.478 4.798 4.320 -0.001 0.000 0.287 75 A C 1.418 178.987 177.584 -0.025 0.000 1.369 75 A CA 0.704 52.717 52.037 -0.040 0.000 0.968 75 A CB -1.234 17.737 19.000 -0.047 0.000 1.069 75 A HN 1.705 nan 8.150 nan 0.000 0.571 76 G N -0.912 107.879 108.800 -0.016 0.000 2.175 76 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.244 76 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.244 76 G C 0.142 175.046 174.900 0.007 0.000 0.982 76 G CA 0.223 45.323 45.100 0.000 0.000 0.641 76 G HN 0.481 nan 8.290 nan 0.000 0.527 77 E N 0.155 120.355 120.200 0.000 0.000 2.416 77 E HA 0.454 4.804 4.350 -0.001 0.000 0.254 77 E C 0.403 177.025 176.600 0.036 0.000 1.241 77 E CA 0.134 56.543 56.400 0.016 0.000 0.969 77 E CB 0.378 30.083 29.700 0.009 0.000 0.999 77 E HN 0.166 nan 8.360 nan 0.000 0.481 78 K N 0.282 120.712 120.400 0.051 0.000 2.345 78 K HA 0.278 4.597 4.320 -0.001 0.000 0.255 78 K C -0.626 176.028 176.600 0.089 0.000 0.934 78 K CA -0.450 55.877 56.287 0.066 0.000 0.801 78 K CB 1.712 34.242 32.500 0.050 0.000 1.137 78 K HN 0.307 nan 8.250 nan 0.000 0.424 79 S N 2.443 118.217 115.700 0.123 0.000 2.849 79 S HA 0.216 4.686 4.470 -0.001 0.000 0.244 79 S C 0.708 175.360 174.600 0.087 0.000 1.297 79 S CA -0.631 57.660 58.200 0.151 0.000 1.241 79 S CB -0.355 63.001 63.200 0.260 0.000 0.958 79 S HN 0.359 nan 8.310 nan 0.000 0.489 80 I N 2.763 123.367 120.570 0.056 0.000 2.441 80 I HA 0.342 4.512 4.170 -0.001 0.000 0.287 80 I C -0.189 175.934 176.117 0.011 0.000 1.049 80 I CA -0.839 60.476 61.300 0.025 0.000 1.381 80 I CB 1.250 39.260 38.000 0.017 0.000 1.409 80 I HN 0.342 nan 8.210 nan 0.000 0.523 81 L N 8.273 129.489 121.223 -0.012 0.000 2.329 81 L HA 0.628 4.968 4.340 -0.001 0.000 0.279 81 L C 0.202 177.039 176.870 -0.055 0.000 1.014 81 L CA 0.098 54.915 54.840 -0.038 0.000 0.814 81 L CB 1.704 43.735 42.059 -0.047 0.000 1.257 81 L HN 0.778 nan 8.230 nan 0.000 0.424 82 T N -0.131 114.377 114.554 -0.076 0.000 2.619 82 T HA 0.467 4.817 4.350 -0.001 0.000 0.244 82 T C -0.009 174.631 174.700 -0.100 0.000 0.893 82 T CA -0.086 61.969 62.100 -0.074 0.000 1.093 82 T CB 0.467 69.300 68.868 -0.059 0.000 1.567 82 T HN 0.478 nan 8.240 nan 0.000 0.549 83 D N 0.177 120.524 120.400 -0.088 0.000 2.369 83 D HA 0.222 4.861 4.640 -0.001 0.000 0.211 83 D C 0.115 176.340 176.300 -0.124 0.000 1.077 83 D CA -0.226 53.718 54.000 -0.095 0.000 0.842 83 D CB -0.122 40.647 40.800 -0.052 0.000 0.947 83 D HN 0.345 nan 8.370 nan 0.000 0.509 84 N N 1.590 120.207 118.700 -0.138 0.000 2.492 84 N HA 0.064 4.803 4.740 -0.001 0.000 0.262 84 N C -2.549 172.754 175.510 -0.346 0.000 1.202 84 N CA -1.578 51.362 53.050 -0.183 0.000 0.926 84 N CB 0.633 39.038 38.487 -0.138 0.000 1.078 84 N HN -0.202 nan 8.380 nan 0.000 0.454 85 P HA -0.019 nan 4.420 nan 0.000 0.250 85 P C -0.866 175.966 177.300 -0.779 0.000 1.161 85 P CA 0.485 63.024 63.100 -0.936 0.000 0.863 85 P CB -0.113 30.831 31.700 -1.259 0.000 0.827 86 T N 3.738 117.869 114.554 -0.706 0.000 2.882 86 T HA 0.287 4.636 4.350 -0.001 0.000 0.287 86 T C -0.424 173.974 174.700 -0.502 0.000 0.992 86 T CA -0.091 61.738 62.100 -0.452 0.000 1.076 86 T CB 0.412 69.109 68.868 -0.286 0.000 0.961 86 T HN 0.210 nan 8.240 nan 0.000 0.490 87 W N 2.811 123.887 121.300 -0.373 0.000 2.376 87 W HA 0.561 5.220 4.660 -0.001 0.000 0.312 87 W C -0.375 176.157 176.519 0.022 0.000 1.060 87 W CA -0.871 56.411 57.345 -0.105 0.000 1.221 87 W CB 0.474 30.005 29.460 0.119 0.000 1.281 87 W HN 0.368 nan 8.180 nan 0.000 0.456 88 I N 5.862 126.567 120.570 0.226 0.000 2.328 88 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 88 I C -0.339 175.934 176.117 0.259 0.000 1.012 88 I CA -0.728 60.704 61.300 0.220 0.000 1.195 88 I CB 0.540 38.630 38.000 0.151 0.000 1.350 88 I HN 0.262 nan 8.210 nan 0.000 0.464 89 I N 5.344 126.057 120.570 0.238 0.000 2.410 89 I HA 0.250 4.419 4.170 -0.001 0.000 0.286 89 I C -0.632 175.534 176.117 0.083 0.000 1.009 89 I CA -0.414 60.988 61.300 0.170 0.000 1.111 89 I CB 2.062 40.138 38.000 0.127 0.000 1.262 89 I HN 0.465 nan 8.210 nan 0.000 0.443 90 D N 9.198 129.677 120.400 0.130 0.000 2.392 90 D HA 0.294 4.934 4.640 -0.001 0.000 0.228 90 D C -1.782 174.532 176.300 0.022 0.000 1.074 90 D CA -2.177 51.860 54.000 0.063 0.000 0.838 90 D CB 2.303 43.240 40.800 0.228 0.000 1.067 90 D HN 0.187 nan 8.370 nan 0.000 0.511 91 P HA 0.062 nan 4.420 nan 0.000 0.218 91 P C 0.352 177.606 177.300 -0.077 0.000 1.152 91 P CA 0.587 63.649 63.100 -0.063 0.000 0.826 91 P CB 0.962 32.596 31.700 -0.110 0.000 0.790 92 I N 0.079 120.589 120.570 -0.099 0.000 2.468 92 I HA 0.278 4.447 4.170 -0.001 0.000 0.285 92 I C -0.815 175.292 176.117 -0.017 0.000 1.039 92 I CA -0.764 60.469 61.300 -0.111 0.000 1.074 92 I CB 2.118 39.949 38.000 -0.282 0.000 1.228 92 I HN -0.262 nan 8.210 nan 0.000 0.436 93 D N 5.259 125.680 120.400 0.035 0.000 2.373 93 D HA 0.573 5.212 4.640 -0.001 0.000 0.227 93 D C 0.517 176.876 176.300 0.098 0.000 1.091 93 D CA 0.279 54.329 54.000 0.084 0.000 0.840 93 D CB 0.986 41.842 40.800 0.093 0.000 1.060 93 D HN 0.813 nan 8.370 nan 0.000 0.502 94 G N 2.580 111.449 108.800 0.115 0.000 2.468 94 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.143 94 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.143 94 G C 0.991 176.003 174.900 0.187 0.000 1.065 94 G CA 0.046 45.237 45.100 0.151 0.000 0.776 94 G HN 0.485 nan 8.290 nan 0.000 0.486 95 T N 0.137 114.783 114.554 0.153 0.000 2.867 95 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 95 T C 2.539 177.382 174.700 0.238 0.000 1.057 95 T CA 2.086 64.295 62.100 0.181 0.000 1.136 95 T CB -0.093 68.840 68.868 0.108 0.000 0.874 95 T HN 0.439 nan 8.240 nan 0.000 0.466 96 T N 2.057 116.728 114.554 0.196 0.000 2.904 96 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 96 T C 2.052 176.932 174.700 0.300 0.000 1.059 96 T CA 0.729 62.963 62.100 0.223 0.000 1.137 96 T CB -0.292 68.675 68.868 0.165 0.000 0.879 96 T HN 0.269 nan 8.240 nan 0.000 0.467 97 N N 1.031 119.894 118.700 0.271 0.000 2.084 97 N HA -0.033 4.706 4.740 -0.001 0.000 0.190 97 N C 1.416 177.116 175.510 0.318 0.000 1.030 97 N CA 0.848 54.105 53.050 0.345 0.000 0.849 97 N CB -0.598 38.126 38.487 0.394 0.000 1.012 97 N HN 0.307 nan 8.380 nan 0.000 0.423 98 F N 1.363 121.402 119.950 0.148 0.000 2.095 98 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 98 F C 2.070 177.905 175.800 0.058 0.000 1.104 98 F CA 0.987 59.039 58.000 0.086 0.000 1.232 98 F CB -0.460 38.573 39.000 0.055 0.000 0.987 98 F HN -0.177 nan 8.300 nan 0.000 0.475 99 V N -0.508 119.422 119.914 0.026 0.000 2.720 99 V HA -0.268 3.852 4.120 -0.001 0.000 0.256 99 V C 2.022 177.967 176.094 -0.250 0.000 1.082 99 V CA 1.990 64.207 62.300 -0.137 0.000 1.101 99 V CB -0.837 30.947 31.823 -0.064 0.000 0.693 99 V HN 0.447 nan 8.190 nan 0.000 0.479 100 H N -0.692 118.372 119.070 -0.010 0.000 2.740 100 H HA 0.299 4.855 4.556 -0.001 0.000 0.265 100 H C 1.168 176.508 175.328 0.019 0.000 0.978 100 H CA 0.092 56.154 56.048 0.023 0.000 1.198 100 H CB 0.445 30.256 29.762 0.082 0.000 1.467 100 H HN 0.320 nan 8.280 nan 0.000 0.511 101 R N -0.801 119.738 120.500 0.066 0.000 3.936 101 R HA -0.187 4.152 4.340 -0.001 0.000 0.366 101 R C -0.393 175.964 176.300 0.095 0.000 1.158 101 R CA 0.293 56.401 56.100 0.013 0.000 0.969 101 R CB -2.339 27.940 30.300 -0.035 0.000 1.504 101 R HN 0.082 nan 8.270 nan 0.000 0.538 102 F N 3.471 123.468 119.950 0.077 0.000 2.504 102 F HA 0.195 4.722 4.527 -0.001 0.000 0.369 102 F C -1.422 174.421 175.800 0.072 0.000 1.082 102 F CA -2.003 56.054 58.000 0.095 0.000 1.216 102 F CB 0.787 39.870 39.000 0.137 0.000 1.108 102 F HN -0.148 nan 8.300 nan 0.000 0.554 103 P HA 0.151 nan 4.420 nan 0.000 0.211 103 P C -1.296 175.530 177.300 -0.791 0.000 1.833 103 P CA 0.210 63.015 63.100 -0.492 0.000 0.938 103 P CB -0.600 30.745 31.700 -0.591 0.000 1.808 104 F N 0.703 120.683 119.950 0.050 0.000 2.949 104 F HA 0.213 4.740 4.527 -0.000 0.000 0.376 104 F C 0.219 176.092 175.800 0.121 0.000 1.205 104 F CA -1.131 56.917 58.000 0.081 0.000 1.155 104 F CB 1.707 40.783 39.000 0.127 0.000 1.495 104 F HN -0.173 nan 8.300 nan 0.000 0.551 105 V N 0.082 120.101 119.914 0.174 0.000 2.604 105 V HA 1.011 5.131 4.120 -0.001 0.000 0.305 105 V C -0.545 175.589 176.094 0.068 0.000 1.043 105 V CA -0.908 61.486 62.300 0.157 0.000 0.888 105 V CB 1.412 33.357 31.823 0.203 0.000 0.995 105 V HN 0.667 nan 8.190 nan 0.000 0.429 106 A N 3.799 126.656 122.820 0.063 0.000 2.365 106 A HA 0.885 5.205 4.320 -0.001 0.000 0.318 106 A C -0.673 176.937 177.584 0.044 0.000 1.091 106 A CA -0.771 51.292 52.037 0.042 0.000 0.763 106 A CB 2.017 21.058 19.000 0.069 0.000 1.248 106 A HN 1.296 nan 8.150 nan 0.000 0.442 107 V N 1.874 121.829 119.914 0.069 0.000 2.383 107 V HA 0.554 4.674 4.120 -0.001 0.000 0.275 107 V C 0.473 176.653 176.094 0.143 0.000 1.036 107 V CA -0.175 62.184 62.300 0.098 0.000 0.889 107 V CB 1.176 33.079 31.823 0.134 0.000 0.985 107 V HN 0.884 nan 8.190 nan 0.000 0.459 108 S N 6.396 122.174 115.700 0.130 0.000 2.473 108 S HA 0.786 5.255 4.470 -0.001 0.000 0.307 108 S C -0.898 173.807 174.600 0.175 0.000 1.094 108 S CA -0.545 57.746 58.200 0.151 0.000 1.070 108 S CB 0.691 63.973 63.200 0.137 0.000 1.019 108 S HN 0.550 nan 8.310 nan 0.000 0.480 109 I N 3.485 124.176 120.570 0.201 0.000 2.533 109 I HA 0.580 4.750 4.170 -0.001 0.000 0.290 109 I C 0.255 176.501 176.117 0.215 0.000 1.056 109 I CA -0.821 60.630 61.300 0.250 0.000 1.057 109 I CB 2.353 40.545 38.000 0.321 0.000 1.240 109 I HN 0.774 nan 8.210 nan 0.000 0.423 110 G N 5.021 113.920 108.800 0.165 0.000 2.687 110 G HA2 0.589 4.548 3.960 -0.001 0.000 0.301 110 G HA3 0.589 4.548 3.960 -0.001 0.000 0.301 110 G C -1.847 172.950 174.900 -0.170 0.000 1.416 110 G CA -0.379 44.733 45.100 0.019 0.000 1.005 110 G HN 0.362 nan 8.290 nan 0.000 0.509 111 F N 2.696 122.213 119.950 -0.720 0.000 2.420 111 F HA 0.730 5.256 4.527 -0.001 0.000 0.342 111 F C 0.248 175.570 175.800 -0.797 0.000 1.113 111 F CA -0.532 56.777 58.000 -1.151 0.000 1.059 111 F CB 1.718 39.334 39.000 -2.305 0.000 1.128 111 F HN 0.650 nan 8.300 nan 0.000 0.475 112 A N 5.151 127.361 122.820 -1.018 0.000 2.386 112 A HA 0.850 5.169 4.320 -0.001 0.000 0.311 112 A C -1.779 175.322 177.584 -0.805 0.000 1.068 112 A CA -0.647 51.000 52.037 -0.651 0.000 0.743 112 A CB 1.528 20.287 19.000 -0.402 0.000 1.258 112 A HN 0.659 nan 8.150 nan 0.000 0.429 113 V N 0.966 120.615 119.914 -0.441 0.000 2.733 113 V HA 0.463 4.583 4.120 -0.001 0.000 0.306 113 V C 0.197 176.221 176.094 -0.117 0.000 1.084 113 V CA -0.620 61.503 62.300 -0.294 0.000 0.905 113 V CB 1.116 32.874 31.823 -0.108 0.000 1.010 113 V HN 1.081 nan 8.190 nan 0.000 0.424 114 N N 2.012 120.653 118.700 -0.099 0.000 2.741 114 N HA -0.219 4.521 4.740 -0.001 0.000 0.251 114 N C 0.256 175.726 175.510 -0.067 0.000 1.112 114 N CA 0.777 53.794 53.050 -0.054 0.000 0.750 114 N CB -0.913 37.571 38.487 -0.005 0.000 1.119 114 N HN 0.978 nan 8.380 nan 0.000 0.561 115 K N -2.955 117.381 120.400 -0.107 0.000 3.291 115 K HA -0.227 4.093 4.320 -0.001 0.000 0.290 115 K C -0.418 176.135 176.600 -0.078 0.000 1.235 115 K CA 1.070 57.298 56.287 -0.100 0.000 0.848 115 K CB -0.756 31.698 32.500 -0.077 0.000 1.295 115 K HN 0.262 nan 8.250 nan 0.000 0.497 116 K N 0.726 121.080 120.400 -0.077 0.000 2.318 116 K HA 0.478 4.797 4.320 -0.001 0.000 0.249 116 K C -0.620 175.938 176.600 -0.070 0.000 0.942 116 K CA -0.887 55.376 56.287 -0.039 0.000 0.808 116 K CB 1.046 33.548 32.500 0.003 0.000 1.189 116 K HN 0.015 nan 8.250 nan 0.000 0.428 117 I N 4.229 124.777 120.570 -0.036 0.000 2.352 117 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 117 I C 1.067 177.172 176.117 -0.020 0.000 1.036 117 I CA 0.088 61.348 61.300 -0.065 0.000 1.336 117 I CB 1.344 39.334 38.000 -0.017 0.000 1.407 117 I HN 0.716 nan 8.210 nan 0.000 0.497 118 E N 5.771 125.933 120.200 -0.063 0.000 2.075 118 E HA 0.046 4.395 4.350 -0.001 0.000 0.190 118 E C -0.166 176.530 176.600 0.160 0.000 0.969 118 E CA 1.122 57.562 56.400 0.067 0.000 0.815 118 E CB 0.303 30.035 29.700 0.054 0.000 0.776 118 E HN 0.587 nan 8.360 nan 0.000 0.457 119 F N -1.978 117.977 119.950 0.008 0.000 2.654 119 F HA 0.736 5.263 4.527 -0.001 0.000 0.308 119 F C -0.304 175.504 175.800 0.014 0.000 1.108 119 F CA -1.309 56.690 58.000 -0.001 0.000 0.957 119 F CB 1.283 40.246 39.000 -0.061 0.000 1.309 119 F HN -0.123 nan 8.300 nan 0.000 0.446 120 G N 0.766 109.767 108.800 0.335 0.000 2.620 120 G HA2 0.631 4.591 3.960 -0.001 0.000 0.301 120 G HA3 0.631 4.591 3.960 -0.001 0.000 0.301 120 G C -2.381 172.683 174.900 0.273 0.000 1.347 120 G CA -1.193 44.051 45.100 0.241 0.000 0.971 120 G HN 0.773 nan 8.290 nan 0.000 0.488 121 V N 1.496 121.566 119.914 0.260 0.000 2.443 121 V HA 0.512 4.631 4.120 -0.001 0.000 0.293 121 V C -0.473 175.754 176.094 0.222 0.000 1.021 121 V CA -0.711 61.728 62.300 0.231 0.000 0.848 121 V CB 1.585 33.535 31.823 0.212 0.000 0.998 121 V HN 0.579 nan 8.190 nan 0.000 0.424 122 V N 5.456 125.515 119.914 0.241 0.000 2.378 122 V HA 0.424 4.543 4.120 -0.001 0.000 0.288 122 V C -1.151 175.167 176.094 0.374 0.000 1.016 122 V CA -0.717 61.729 62.300 0.244 0.000 0.840 122 V CB 1.730 33.635 31.823 0.137 0.000 0.994 122 V HN 0.757 nan 8.190 nan 0.000 0.431 123 Y N 4.002 124.402 120.300 0.166 0.000 2.334 123 Y HA 0.555 5.104 4.550 -0.001 0.000 0.336 123 Y C 0.309 176.297 175.900 0.146 0.000 0.960 123 Y CA -1.044 57.148 58.100 0.153 0.000 1.164 123 Y CB 1.905 40.422 38.460 0.094 0.000 1.155 123 Y HN 0.549 nan 8.280 nan 0.000 0.478 124 S N 5.935 121.601 115.700 -0.057 0.000 2.543 124 S HA 0.211 4.680 4.470 -0.001 0.000 0.299 124 S C 1.140 175.482 174.600 -0.429 0.000 1.125 124 S CA -0.334 57.785 58.200 -0.136 0.000 1.098 124 S CB -0.883 62.395 63.200 0.130 0.000 1.063 124 S HN 0.903 nan 8.310 nan 0.000 0.493 125 c N 3.553 121.775 118.600 -0.629 0.000 2.450 125 c HA 0.051 4.620 4.570 -0.001 0.000 0.279 125 c C 2.129 176.060 174.090 -0.264 0.000 1.335 125 c CA 0.549 56.475 56.329 -0.672 0.000 1.749 125 c CB -1.635 40.583 42.510 -0.487 0.000 1.963 125 c HN 0.627 nan 8.230 nan 0.000 0.501 126 V N 1.651 121.448 119.914 -0.195 0.000 2.358 126 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 126 V C 2.747 178.747 176.094 -0.156 0.000 1.047 126 V CA 2.371 64.573 62.300 -0.163 0.000 1.035 126 V CB -0.912 30.783 31.823 -0.214 0.000 0.658 126 V HN 0.600 nan 8.190 nan 0.000 0.452 127 E N 0.211 120.322 120.200 -0.149 0.000 2.208 127 E HA 0.060 4.409 4.350 -0.001 0.000 0.193 127 E C 1.740 178.316 176.600 -0.040 0.000 0.988 127 E CA 0.676 57.025 56.400 -0.086 0.000 0.828 127 E CB -0.162 29.533 29.700 -0.010 0.000 0.763 127 E HN 0.680 nan 8.360 nan 0.000 0.478 128 G N 2.013 110.789 108.800 -0.040 0.000 2.176 128 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 128 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 128 G C -0.169 174.794 174.900 0.104 0.000 1.024 128 G CA 0.280 45.416 45.100 0.061 0.000 0.755 128 G HN 0.120 nan 8.290 nan 0.000 0.507 129 K N -0.484 119.964 120.400 0.079 0.000 2.265 129 K HA 0.590 4.909 4.320 -0.001 0.000 0.267 129 K C -0.166 176.539 176.600 0.175 0.000 0.994 129 K CA -0.847 55.452 56.287 0.020 0.000 0.860 129 K CB 1.526 33.979 32.500 -0.077 0.000 1.099 129 K HN 0.170 nan 8.250 nan 0.000 0.448 130 M N 4.103 123.766 119.600 0.105 0.000 2.066 130 M HA 0.278 4.757 4.480 -0.001 0.000 0.340 130 M C -1.731 174.596 176.300 0.045 0.000 1.053 130 M CA -0.330 55.088 55.300 0.196 0.000 0.983 130 M CB 0.421 33.058 32.600 0.061 0.000 1.520 130 M HN 0.380 nan 8.290 nan 0.000 0.428 131 Y N 2.970 123.370 120.300 0.167 0.000 2.320 131 Y HA 0.696 5.246 4.550 -0.001 0.000 0.334 131 Y C 0.632 176.617 175.900 0.142 0.000 1.055 131 Y CA -0.502 57.683 58.100 0.141 0.000 1.143 131 Y CB 1.273 39.802 38.460 0.114 0.000 1.193 131 Y HN 0.730 nan 8.280 nan 0.000 0.477 132 T N -0.488 114.250 114.554 0.307 0.000 2.901 132 T HA 0.954 5.303 4.350 -0.001 0.000 0.293 132 T C -0.928 173.922 174.700 0.250 0.000 1.084 132 T CA -1.076 61.170 62.100 0.244 0.000 1.008 132 T CB 2.056 71.034 68.868 0.183 0.000 1.170 132 T HN 0.920 nan 8.240 nan 0.000 0.509 133 A N 1.184 124.135 122.820 0.219 0.000 2.511 133 A HA 0.709 5.028 4.320 -0.001 0.000 0.292 133 A C -0.791 176.919 177.584 0.210 0.000 1.045 133 A CA -0.891 51.264 52.037 0.196 0.000 0.870 133 A CB 1.354 20.439 19.000 0.141 0.000 1.361 133 A HN 0.946 nan 8.150 nan 0.000 0.396 134 R N 1.617 122.236 120.500 0.198 0.000 2.474 134 R HA 0.529 4.869 4.340 -0.001 0.000 0.295 134 R C -0.105 176.301 176.300 0.176 0.000 0.980 134 R CA -0.477 55.746 56.100 0.206 0.000 0.934 134 R CB 0.964 31.357 30.300 0.155 0.000 1.101 134 R HN 0.662 nan 8.270 nan 0.000 0.469 135 K N 2.285 122.796 120.400 0.185 0.000 2.436 135 K HA 0.177 4.497 4.320 -0.001 0.000 0.282 135 K C 0.295 176.971 176.600 0.127 0.000 1.044 135 K CA 1.407 57.779 56.287 0.142 0.000 1.028 135 K CB 0.204 32.792 32.500 0.147 0.000 0.919 135 K HN 0.852 nan 8.250 nan 0.000 0.474 136 G N 3.716 112.574 108.800 0.096 0.000 2.199 136 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.254 136 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.254 136 G C 0.389 175.342 174.900 0.088 0.000 0.982 136 G CA 0.479 45.629 45.100 0.082 0.000 0.632 136 G HN 0.657 nan 8.290 nan 0.000 0.529 137 K N 0.322 120.789 120.400 0.113 0.000 2.646 137 K HA 0.518 4.838 4.320 -0.001 0.000 0.206 137 K C 1.075 177.788 176.600 0.189 0.000 1.069 137 K CA 0.434 56.809 56.287 0.146 0.000 1.067 137 K CB 0.808 33.400 32.500 0.153 0.000 0.807 137 K HN 1.475 nan 8.250 nan 0.000 0.482 138 G N 0.866 109.711 108.800 0.074 0.000 2.828 138 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.463 138 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.463 138 G C -0.840 173.969 174.900 -0.151 0.000 1.394 138 G CA -0.569 44.476 45.100 -0.091 0.000 0.862 138 G HN 0.362 nan 8.290 nan 0.000 0.540 139 A N -0.550 122.005 122.820 -0.442 0.000 2.386 139 A HA 0.974 5.294 4.320 -0.001 0.000 0.311 139 A C -0.884 176.331 177.584 -0.615 0.000 1.068 139 A CA -0.475 51.399 52.037 -0.273 0.000 0.743 139 A CB 1.238 20.186 19.000 -0.087 0.000 1.258 139 A HN 1.521 nan 8.150 nan 0.000 0.429 140 F N 0.008 120.013 119.950 0.092 0.000 2.599 140 F HA 0.573 5.099 4.527 -0.001 0.000 0.311 140 F C -0.013 175.817 175.800 0.050 0.000 1.076 140 F CA -0.820 57.217 58.000 0.061 0.000 0.937 140 F CB 1.956 40.971 39.000 0.026 0.000 1.282 140 F HN 0.650 nan 8.300 nan 0.000 0.460 141 C N 3.536 122.917 119.300 0.134 0.000 2.271 141 C HA 0.560 5.020 4.460 -0.001 0.000 0.323 141 C C 0.106 175.052 174.990 -0.073 0.000 1.245 141 C CA -0.631 58.285 59.018 -0.171 0.000 1.548 141 C CB -1.392 26.107 27.740 -0.403 0.000 2.214 141 C HN 0.866 nan 8.230 nan 0.000 0.477 142 N N 3.674 122.331 118.700 -0.071 0.000 2.735 142 N HA -0.163 4.577 4.740 -0.001 0.000 0.248 142 N C 0.888 176.386 175.510 -0.019 0.000 1.083 142 N CA 2.219 55.242 53.050 -0.045 0.000 0.703 142 N CB -1.332 37.121 38.487 -0.056 0.000 1.005 142 N HN 1.821 nan 8.380 nan 0.000 0.550 143 G N -1.265 107.532 108.800 -0.006 0.000 2.217 143 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.246 143 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.246 143 G C -0.153 174.786 174.900 0.065 0.000 0.990 143 G CA 0.551 45.614 45.100 -0.062 0.000 0.627 143 G HN 0.699 nan 8.290 nan 0.000 0.522 144 Q N 0.595 120.504 119.800 0.182 0.000 2.271 144 Q HA 0.582 4.921 4.340 -0.001 0.000 0.258 144 Q C 0.135 176.348 176.000 0.354 0.000 0.936 144 Q CA -0.748 55.190 55.803 0.224 0.000 0.909 144 Q CB 0.863 29.661 28.738 0.100 0.000 1.253 144 Q HN 0.314 nan 8.270 nan 0.000 0.440 145 K N 3.776 124.368 120.400 0.321 0.000 2.270 145 K HA 0.306 4.625 4.320 -0.001 0.000 0.276 145 K C -1.023 175.530 176.600 -0.078 0.000 1.023 145 K CA -0.166 56.104 56.287 -0.029 0.000 0.955 145 K CB 0.535 33.028 32.500 -0.012 0.000 0.975 145 K HN 0.583 nan 8.250 nan 0.000 0.471 146 L N 3.048 124.160 121.223 -0.185 0.000 2.330 146 L HA 0.455 4.794 4.340 -0.001 0.000 0.271 146 L C -0.706 176.118 176.870 -0.077 0.000 1.013 146 L CA -0.955 53.844 54.840 -0.068 0.000 0.816 146 L CB 1.945 43.996 42.059 -0.013 0.000 1.287 146 L HN 0.706 nan 8.230 nan 0.000 0.435 147 Q N 1.349 121.133 119.800 -0.027 0.000 2.309 147 Q HA 0.502 4.842 4.340 -0.001 0.000 0.273 147 Q C -1.073 174.926 176.000 -0.002 0.000 1.040 147 Q CA -0.776 55.013 55.803 -0.022 0.000 0.834 147 Q CB 2.243 30.971 28.738 -0.017 0.000 1.345 147 Q HN 0.467 nan 8.270 nan 0.000 0.414 148 V N 1.519 121.431 119.914 -0.003 0.000 3.376 148 V HA 0.548 4.668 4.120 -0.001 0.000 0.303 148 V C 0.406 176.506 176.094 0.010 0.000 1.100 148 V CA 0.087 62.391 62.300 0.006 0.000 1.126 148 V CB 0.832 32.656 31.823 0.002 0.000 1.085 148 V HN 0.976 nan 8.190 nan 0.000 0.480 149 S N 1.476 117.185 115.700 0.015 0.000 2.608 149 S HA 0.220 4.689 4.470 -0.001 0.000 0.261 149 S C 0.527 175.133 174.600 0.011 0.000 1.314 149 S CA -0.231 57.979 58.200 0.017 0.000 0.992 149 S CB 1.042 64.257 63.200 0.024 0.000 0.935 149 S HN 0.829 nan 8.310 nan 0.000 0.564 150 Q N -0.389 119.418 119.800 0.012 0.000 2.356 150 Q HA 0.161 4.501 4.340 -0.001 0.000 0.205 150 Q C 0.259 176.262 176.000 0.005 0.000 0.901 150 Q CA 0.006 55.813 55.803 0.007 0.000 0.938 150 Q CB -0.285 28.458 28.738 0.008 0.000 1.081 150 Q HN 0.837 nan 8.270 nan 0.000 0.517 151 Q N 2.255 122.060 119.800 0.008 0.000 2.304 151 Q HA -0.131 4.209 4.340 -0.001 0.000 0.301 151 Q C 0.282 176.278 176.000 -0.008 0.000 1.063 151 Q CA 0.991 56.795 55.803 0.001 0.000 0.947 151 Q CB 0.421 29.162 28.738 0.005 0.000 1.201 151 Q HN 0.222 nan 8.270 nan 0.000 0.389 152 E N 1.954 122.145 120.200 -0.015 0.000 2.715 152 E HA 0.110 4.460 4.350 -0.001 0.000 0.224 152 E C -0.708 175.872 176.600 -0.033 0.000 0.962 152 E CA -0.198 56.189 56.400 -0.022 0.000 1.145 152 E CB 0.597 30.287 29.700 -0.017 0.000 1.083 152 E HN 0.463 nan 8.360 nan 0.000 0.506 153 D N 1.840 122.215 120.400 -0.041 0.000 2.396 153 D HA 0.121 4.761 4.640 -0.001 0.000 0.225 153 D C 0.854 177.104 176.300 -0.083 0.000 1.121 153 D CA -0.356 53.609 54.000 -0.059 0.000 0.853 153 D CB 1.093 41.857 40.800 -0.061 0.000 1.043 153 D HN 0.060 nan 8.370 nan 0.000 0.500 154 I N 3.319 123.842 120.570 -0.078 0.000 2.399 154 I HA -0.292 3.878 4.170 -0.001 0.000 0.254 154 I C 1.852 177.890 176.117 -0.132 0.000 1.146 154 I CA 1.824 63.070 61.300 -0.089 0.000 1.412 154 I CB 0.182 38.135 38.000 -0.078 0.000 1.076 154 I HN 0.449 nan 8.210 nan 0.000 0.432 155 T N -3.595 110.866 114.554 -0.155 0.000 3.107 155 T HA 0.109 4.459 4.350 -0.001 0.000 0.249 155 T C 1.293 175.752 174.700 -0.402 0.000 1.096 155 T CA 0.144 62.118 62.100 -0.209 0.000 1.012 155 T CB -0.225 68.555 68.868 -0.146 0.000 0.977 155 T HN 0.339 nan 8.240 nan 0.000 0.527 156 K N 1.127 121.283 120.400 -0.407 0.000 2.514 156 K HA 0.371 4.691 4.320 -0.001 0.000 0.207 156 K C -0.060 176.293 176.600 -0.412 0.000 1.035 156 K CA -0.252 55.623 56.287 -0.688 0.000 1.113 156 K CB 0.793 33.164 32.500 -0.214 0.000 0.846 156 K HN 0.090 nan 8.250 nan 0.000 0.491 157 S N 1.190 116.728 115.700 -0.271 0.000 2.586 157 S HA 0.312 4.781 4.470 -0.001 0.000 0.274 157 S C -0.820 173.795 174.600 0.026 0.000 1.281 157 S CA -0.631 57.526 58.200 -0.071 0.000 1.035 157 S CB 0.678 63.846 63.200 -0.054 0.000 0.962 157 S HN 0.132 nan 8.310 nan 0.000 0.512 158 L N 4.788 126.061 121.223 0.084 0.000 2.287 158 L HA 0.565 4.905 4.340 -0.001 0.000 0.287 158 L C -1.109 175.820 176.870 0.097 0.000 1.022 158 L CA -0.050 54.855 54.840 0.109 0.000 0.814 158 L CB 0.552 42.677 42.059 0.109 0.000 1.217 158 L HN 0.552 nan 8.230 nan 0.000 0.420 159 L N 5.407 126.700 121.223 0.117 0.000 2.334 159 L HA 0.755 5.094 4.340 -0.001 0.000 0.272 159 L C -0.497 176.464 176.870 0.150 0.000 1.020 159 L CA -1.205 53.722 54.840 0.145 0.000 0.812 159 L CB 1.974 44.140 42.059 0.179 0.000 1.264 159 L HN 0.449 nan 8.230 nan 0.000 0.439 160 V N -1.301 118.718 119.914 0.174 0.000 2.680 160 V HA 0.900 5.020 4.120 -0.001 0.000 0.309 160 V C -0.490 175.705 176.094 0.169 0.000 1.052 160 V CA -0.178 62.218 62.300 0.161 0.000 0.908 160 V CB 1.730 33.633 31.823 0.133 0.000 1.001 160 V HN 0.883 nan 8.190 nan 0.000 0.431 161 T N 1.682 116.259 114.554 0.040 0.000 2.739 161 T HA 0.539 4.889 4.350 -0.001 0.000 0.303 161 T C -1.690 172.967 174.700 -0.072 0.000 1.389 161 T CA -0.398 61.591 62.100 -0.185 0.000 1.001 161 T CB 2.283 70.778 68.868 -0.621 0.000 1.436 161 T HN 0.939 nan 8.240 nan 0.000 0.500 162 E N 1.162 121.296 120.200 -0.110 0.000 2.299 162 E HA 0.449 4.799 4.350 -0.001 0.000 0.265 162 E C 0.603 177.144 176.600 -0.098 0.000 0.911 162 E CA -0.644 55.715 56.400 -0.068 0.000 0.789 162 E CB 1.873 31.563 29.700 -0.016 0.000 1.246 162 E HN 0.576 nan 8.360 nan 0.000 0.427 163 L N 0.604 121.783 121.223 -0.072 0.000 2.395 163 L HA 0.147 4.487 4.340 -0.001 0.000 0.218 163 L C 1.043 177.886 176.870 -0.045 0.000 1.130 163 L CA 0.744 55.547 54.840 -0.062 0.000 0.826 163 L CB -0.390 41.635 42.059 -0.057 0.000 0.941 163 L HN 0.763 nan 8.230 nan 0.000 0.451 164 G N -0.118 108.662 108.800 -0.034 0.000 2.716 164 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 164 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 164 G C 0.570 175.470 174.900 0.001 0.000 1.337 164 G CA -0.127 44.965 45.100 -0.014 0.000 0.829 164 G HN 0.232 nan 8.290 nan 0.000 0.599 165 S N -0.631 115.083 115.700 0.025 0.000 2.489 165 S HA 0.326 4.795 4.470 -0.001 0.000 0.228 165 S C 1.524 176.141 174.600 0.028 0.000 0.995 165 S CA 1.280 59.501 58.200 0.034 0.000 0.934 165 S CB 0.183 63.421 63.200 0.063 0.000 0.771 165 S HN 1.909 nan 8.310 nan 0.000 0.522 166 S N 1.421 117.134 115.700 0.022 0.000 2.560 166 S HA 0.238 4.707 4.470 -0.001 0.000 0.284 166 S C 0.788 175.393 174.600 0.007 0.000 1.327 166 S CA -0.527 57.683 58.200 0.016 0.000 1.055 166 S CB 0.245 63.450 63.200 0.009 0.000 0.868 166 S HN 0.346 nan 8.310 nan 0.000 0.506 167 R N 2.652 123.157 120.500 0.008 0.000 2.543 167 R HA 0.141 4.481 4.340 -0.001 0.000 0.323 167 R C -0.033 176.268 176.300 0.002 0.000 1.002 167 R CA -0.105 55.997 56.100 0.003 0.000 1.106 167 R CB -0.388 29.915 30.300 0.005 0.000 1.280 167 R HN 0.520 nan 8.270 nan 0.000 0.549 168 T N 4.267 118.823 114.554 0.004 0.000 2.829 168 T HA 0.038 4.388 4.350 -0.001 0.000 0.293 168 T C -1.385 173.314 174.700 -0.001 0.000 0.970 168 T CA -0.763 61.339 62.100 0.003 0.000 1.168 168 T CB 1.207 70.077 68.868 0.004 0.000 0.911 168 T HN 0.067 nan 8.240 nan 0.000 0.535 169 P HA -0.154 nan 4.420 nan 0.000 0.217 169 P C 1.185 178.482 177.300 -0.005 0.000 1.150 169 P CA 1.145 64.242 63.100 -0.004 0.000 0.832 169 P CB 0.249 31.947 31.700 -0.003 0.000 0.787 170 E N -0.697 119.501 120.200 -0.004 0.000 2.274 170 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 170 E C 1.609 178.206 176.600 -0.006 0.000 0.996 170 E CA 1.306 57.703 56.400 -0.005 0.000 0.840 170 E CB -1.376 28.321 29.700 -0.004 0.000 0.772 170 E HN 0.093 nan 8.360 nan 0.000 0.491 171 T N -0.005 114.545 114.554 -0.006 0.000 2.894 171 T HA 0.010 4.360 4.350 -0.001 0.000 0.258 171 T C 1.898 176.592 174.700 -0.009 0.000 1.043 171 T CA 0.831 62.927 62.100 -0.008 0.000 1.141 171 T CB -0.176 68.688 68.868 -0.008 0.000 0.873 171 T HN 0.025 nan 8.240 nan 0.000 0.449 172 V N 1.831 121.740 119.914 -0.010 0.000 2.295 172 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 172 V C 2.804 178.891 176.094 -0.013 0.000 1.049 172 V CA 1.462 63.754 62.300 -0.013 0.000 1.024 172 V CB -0.497 31.318 31.823 -0.013 0.000 0.648 172 V HN 0.296 nan 8.190 nan 0.000 0.447 173 R N -0.470 120.023 120.500 -0.010 0.000 2.143 173 R HA -0.244 4.095 4.340 -0.001 0.000 0.239 173 R C 2.299 178.595 176.300 -0.007 0.000 1.126 173 R CA 2.421 58.516 56.100 -0.009 0.000 0.927 173 R CB -0.891 29.405 30.300 -0.007 0.000 0.860 173 R HN 0.447 nan 8.270 nan 0.000 0.433 174 M N -0.135 119.462 119.600 -0.005 0.000 2.108 174 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 174 M C 2.387 178.690 176.300 0.005 0.000 1.066 174 M CA 1.463 56.762 55.300 -0.001 0.000 1.107 174 M CB -0.270 32.328 32.600 -0.002 0.000 1.356 174 M HN -0.012 nan 8.290 nan 0.000 0.406 175 V N 0.453 120.368 119.914 0.001 0.000 2.233 175 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 175 V C 2.228 178.327 176.094 0.008 0.000 1.050 175 V CA 1.686 63.989 62.300 0.005 0.000 1.010 175 V CB -0.524 31.291 31.823 -0.015 0.000 0.637 175 V HN 0.355 nan 8.190 nan 0.000 0.444 176 L N -0.242 120.975 121.223 -0.009 0.000 2.141 176 L HA -0.072 4.268 4.340 -0.001 0.000 0.209 176 L C 2.563 179.426 176.870 -0.012 0.000 1.094 176 L CA 1.663 56.490 54.840 -0.021 0.000 0.763 176 L CB -1.114 40.924 42.059 -0.034 0.000 0.908 176 L HN 0.261 nan 8.230 nan 0.000 0.437 177 S N -0.177 115.521 115.700 -0.003 0.000 2.348 177 S HA -0.163 4.306 4.470 -0.001 0.000 0.221 177 S C 1.771 176.379 174.600 0.012 0.000 1.033 177 S CA 1.307 59.508 58.200 0.002 0.000 1.010 177 S CB -0.375 62.825 63.200 0.001 0.000 0.891 177 S HN 0.466 nan 8.310 nan 0.000 0.442 178 N N 1.338 120.052 118.700 0.022 0.000 2.094 178 N HA -0.093 4.646 4.740 -0.001 0.000 0.191 178 N C 1.622 177.160 175.510 0.047 0.000 1.023 178 N CA 1.144 54.212 53.050 0.029 0.000 0.857 178 N CB -0.457 38.071 38.487 0.069 0.000 1.013 178 N HN 0.389 nan 8.380 nan 0.000 0.426 179 M N 0.857 120.503 119.600 0.077 0.000 2.065 179 M HA -0.185 4.295 4.480 -0.001 0.000 0.259 179 M C 2.080 178.415 176.300 0.059 0.000 1.069 179 M CA 1.659 57.009 55.300 0.083 0.000 1.110 179 M CB -0.121 32.495 32.600 0.025 0.000 1.328 179 M HN 0.135 nan 8.290 nan 0.000 0.405 180 E N -0.046 120.167 120.200 0.022 0.000 2.097 180 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 180 E C 1.855 178.515 176.600 0.100 0.000 1.000 180 E CA 1.361 57.795 56.400 0.057 0.000 0.804 180 E CB 0.100 29.814 29.700 0.024 0.000 0.740 180 E HN 0.366 nan 8.360 nan 0.000 0.454 181 K N 0.352 120.781 120.400 0.049 0.000 2.020 181 K HA -0.173 4.147 4.320 -0.001 0.000 0.212 181 K C 2.319 178.938 176.600 0.032 0.000 1.050 181 K CA 1.091 57.394 56.287 0.027 0.000 0.929 181 K CB -0.566 31.929 32.500 -0.008 0.000 0.714 181 K HN 0.301 nan 8.250 nan 0.000 0.443 182 L N -0.439 120.801 121.223 0.028 0.000 2.093 182 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 182 L C 2.457 179.389 176.870 0.103 0.000 1.085 182 L CA 0.774 55.621 54.840 0.013 0.000 0.755 182 L CB -0.360 41.675 42.059 -0.040 0.000 0.904 182 L HN 0.017 nan 8.230 nan 0.000 0.435 183 F N -0.343 119.598 119.950 -0.015 0.000 2.216 183 F HA -0.230 4.296 4.527 -0.001 0.000 0.300 183 F C 2.137 177.934 175.800 -0.006 0.000 1.085 183 F CA 1.152 59.153 58.000 0.001 0.000 1.326 183 F CB -0.143 38.865 39.000 0.012 0.000 1.027 183 F HN 0.029 nan 8.300 nan 0.000 0.497 184 C N 0.436 119.809 119.300 0.122 0.000 2.693 184 C HA 0.179 4.639 4.460 -0.001 0.000 0.286 184 C C 2.510 177.482 174.990 -0.030 0.000 1.277 184 C CA -0.713 58.318 59.018 0.021 0.000 1.705 184 C CB -1.698 26.089 27.740 0.080 0.000 1.879 184 C HN 0.385 nan 8.230 nan 0.000 0.607 185 I N 2.817 123.362 120.570 -0.042 0.000 2.151 185 I HA -0.056 4.114 4.170 -0.001 0.000 0.243 185 I C -0.611 175.459 176.117 -0.078 0.000 1.080 185 I CA 1.796 63.060 61.300 -0.059 0.000 1.339 185 I CB -2.243 35.716 38.000 -0.068 0.000 1.039 185 I HN 0.321 nan 8.210 nan 0.000 0.409 186 P HA 0.315 nan 4.420 nan 0.000 0.285 186 P C -0.482 176.722 177.300 -0.160 0.000 1.269 186 P CA -0.189 62.812 63.100 -0.166 0.000 0.844 186 P CB 2.087 33.657 31.700 -0.218 0.000 1.094 187 V N -1.077 118.743 119.914 -0.157 0.000 3.109 187 V HA 0.310 4.429 4.120 -0.001 0.000 0.317 187 V C 1.443 177.480 176.094 -0.094 0.000 1.074 187 V CA -0.212 62.011 62.300 -0.127 0.000 1.033 187 V CB 0.319 32.123 31.823 -0.032 0.000 1.111 187 V HN 0.572 nan 8.190 nan 0.000 0.458 188 H N 1.063 120.102 119.070 -0.052 0.000 2.457 188 H HA 0.385 4.940 4.556 -0.001 0.000 0.294 188 H C 1.079 176.398 175.328 -0.016 0.000 1.064 188 H CA 0.766 56.788 56.048 -0.044 0.000 1.330 188 H CB 0.485 30.238 29.762 -0.014 0.000 1.395 188 H HN 1.042 nan 8.280 nan 0.000 0.541 189 G N -0.559 108.340 108.800 0.164 0.000 2.313 189 G HA2 0.317 4.277 3.960 -0.001 0.000 0.296 189 G HA3 0.317 4.277 3.960 -0.001 0.000 0.296 189 G C -1.898 173.128 174.900 0.210 0.000 1.356 189 G CA -0.789 44.433 45.100 0.203 0.000 0.833 189 G HN 0.017 nan 8.290 nan 0.000 0.552 190 I N 0.625 121.324 120.570 0.216 0.000 2.582 190 I HA 0.550 4.719 4.170 -0.001 0.000 0.292 190 I C -0.469 175.709 176.117 0.102 0.000 1.066 190 I CA -0.973 60.425 61.300 0.162 0.000 1.053 190 I CB 2.237 40.334 38.000 0.162 0.000 1.241 190 I HN 0.384 nan 8.210 nan 0.000 0.421 191 R N 3.357 123.901 120.500 0.075 0.000 2.873 191 R HA 0.735 5.075 4.340 -0.001 0.000 0.264 191 R C -1.035 175.268 176.300 0.004 0.000 1.026 191 R CA -0.957 55.162 56.100 0.032 0.000 1.002 191 R CB 2.120 32.431 30.300 0.018 0.000 1.174 191 R HN 0.592 nan 8.270 nan 0.000 0.488 192 S N 0.561 116.242 115.700 -0.032 0.000 2.737 192 S HA 0.103 4.573 4.470 -0.001 0.000 0.269 192 S C 0.718 175.256 174.600 -0.105 0.000 1.150 192 S CA -0.792 57.368 58.200 -0.065 0.000 1.077 192 S CB 1.447 64.605 63.200 -0.070 0.000 1.075 192 S HN 0.544 nan 8.310 nan 0.000 0.476 193 V N 0.227 120.039 119.914 -0.170 0.000 3.506 193 V HA 0.583 4.703 4.120 -0.001 0.000 0.263 193 V C 1.248 177.291 176.094 -0.085 0.000 1.203 193 V CA 1.305 63.441 62.300 -0.273 0.000 1.133 193 V CB -0.274 31.090 31.823 -0.766 0.000 0.802 193 V HN 1.339 nan 8.190 nan 0.000 0.459 194 G N -0.058 108.693 108.800 -0.081 0.000 2.205 194 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.180 194 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.180 194 G C 0.324 175.236 174.900 0.020 0.000 1.004 194 G CA 0.403 45.488 45.100 -0.025 0.000 0.670 194 G HN 1.417 nan 8.290 nan 0.000 0.496 195 T N -1.635 112.910 114.554 -0.015 0.000 3.071 195 T HA 0.754 5.103 4.350 -0.001 0.000 0.311 195 T C 1.293 175.920 174.700 -0.121 0.000 1.042 195 T CA 0.802 62.898 62.100 -0.007 0.000 1.028 195 T CB 1.332 70.239 68.868 0.065 0.000 1.068 195 T HN 1.419 nan 8.240 nan 0.000 0.451 196 A N 4.026 126.769 122.820 -0.127 0.000 1.877 196 A HA 0.257 4.577 4.320 -0.001 0.000 0.216 196 A C 2.614 179.998 177.584 -0.333 0.000 1.186 196 A CA 2.147 54.005 52.037 -0.299 0.000 0.620 196 A CB -1.340 17.593 19.000 -0.112 0.000 0.822 196 A HN 1.453 nan 8.150 nan 0.000 0.443 197 A N -0.672 122.055 122.820 -0.154 0.000 1.917 197 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 197 A C 2.220 179.680 177.584 -0.207 0.000 1.182 197 A CA 2.177 54.134 52.037 -0.132 0.000 0.633 197 A CB -0.877 18.105 19.000 -0.030 0.000 0.819 197 A HN 0.480 nan 8.150 nan 0.000 0.448 198 V N -0.062 119.745 119.914 -0.177 0.000 2.535 198 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 198 V C 2.034 177.980 176.094 -0.247 0.000 1.045 198 V CA 1.787 63.979 62.300 -0.181 0.000 1.058 198 V CB -1.132 30.674 31.823 -0.027 0.000 0.689 198 V HN 0.617 nan 8.190 nan 0.000 0.461 199 N N -0.137 118.370 118.700 -0.322 0.000 2.192 199 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 199 N C 1.827 177.108 175.510 -0.381 0.000 1.013 199 N CA 1.545 54.370 53.050 -0.375 0.000 0.863 199 N CB -0.168 37.967 38.487 -0.586 0.000 0.990 199 N HN 0.413 nan 8.380 nan 0.000 0.430 200 M N -0.611 118.716 119.600 -0.455 0.000 2.248 200 M HA -0.033 4.447 4.480 -0.001 0.000 0.265 200 M C 1.983 178.143 176.300 -0.232 0.000 1.079 200 M CA 0.709 55.825 55.300 -0.306 0.000 1.150 200 M CB 0.206 32.627 32.600 -0.298 0.000 1.366 200 M HN 0.265 nan 8.290 nan 0.000 0.433 201 C N 0.467 119.568 119.300 -0.331 0.000 2.411 201 C HA -0.123 4.337 4.460 -0.001 0.000 0.279 201 C C 2.538 177.383 174.990 -0.243 0.000 1.288 201 C CA 0.739 59.480 59.018 -0.462 0.000 1.764 201 C CB -1.156 25.904 27.740 -1.134 0.000 1.974 201 C HN 0.513 nan 8.230 nan 0.000 0.498 202 L N 0.063 121.189 121.223 -0.162 0.000 2.141 202 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 202 L C 2.525 179.386 176.870 -0.014 0.000 1.094 202 L CA 1.016 55.831 54.840 -0.042 0.000 0.763 202 L CB -0.549 41.485 42.059 -0.040 0.000 0.908 202 L HN 0.194 nan 8.230 nan 0.000 0.437 203 V N 0.060 119.954 119.914 -0.034 0.000 2.407 203 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 203 V C 2.746 178.839 176.094 -0.001 0.000 1.055 203 V CA 1.702 64.003 62.300 0.001 0.000 1.049 203 V CB -0.868 30.966 31.823 0.018 0.000 0.662 203 V HN 0.479 nan 8.190 nan 0.000 0.455 204 A N 0.839 123.646 122.820 -0.022 0.000 1.933 204 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 204 A C 2.429 180.034 177.584 0.036 0.000 1.175 204 A CA 2.367 54.403 52.037 -0.001 0.000 0.628 204 A CB -0.873 18.120 19.000 -0.011 0.000 0.814 204 A HN 0.643 nan 8.150 nan 0.000 0.444 205 T N -4.198 110.395 114.554 0.064 0.000 3.085 205 T HA 0.345 4.695 4.350 -0.001 0.000 0.263 205 T C 1.449 176.181 174.700 0.054 0.000 1.127 205 T CA 1.141 63.292 62.100 0.085 0.000 1.103 205 T CB -0.244 68.701 68.868 0.129 0.000 0.921 205 T HN 1.736 nan 8.240 nan 0.000 0.510 206 G N 0.340 109.164 108.800 0.040 0.000 2.143 206 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.248 206 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.248 206 G C 0.974 175.899 174.900 0.042 0.000 0.991 206 G CA 0.109 45.230 45.100 0.035 0.000 0.689 206 G HN 0.918 nan 8.290 nan 0.000 0.522 207 G N -0.426 108.402 108.800 0.048 0.000 2.448 207 G HA2 0.511 4.471 3.960 -0.001 0.000 0.218 207 G HA3 0.511 4.471 3.960 -0.001 0.000 0.218 207 G C 0.739 175.667 174.900 0.046 0.000 1.135 207 G CA 1.787 46.917 45.100 0.049 0.000 0.784 207 G HN 1.831 nan 8.290 nan 0.000 0.543 208 A N -0.565 122.282 122.820 0.044 0.000 2.498 208 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 208 A C 0.220 177.835 177.584 0.052 0.000 1.075 208 A CA -0.425 51.643 52.037 0.053 0.000 0.714 208 A CB 1.208 20.240 19.000 0.053 0.000 1.299 208 A HN -0.043 nan 8.150 nan 0.000 0.407 209 D N 0.398 120.833 120.400 0.058 0.000 2.162 209 D HA 0.296 4.935 4.640 -0.001 0.000 0.205 209 D C 0.708 177.037 176.300 0.050 0.000 0.964 209 D CA 1.941 55.968 54.000 0.045 0.000 0.847 209 D CB 0.367 41.187 40.800 0.034 0.000 0.988 209 D HN 0.780 nan 8.370 nan 0.000 0.480 210 A N -0.212 122.654 122.820 0.075 0.000 2.547 210 A HA 0.447 4.766 4.320 -0.001 0.000 0.297 210 A C -1.878 175.811 177.584 0.175 0.000 1.056 210 A CA -0.659 51.436 52.037 0.096 0.000 0.688 210 A CB 1.441 20.475 19.000 0.057 0.000 1.282 210 A HN 0.070 nan 8.150 nan 0.000 0.400 211 Y N 2.401 122.730 120.300 0.047 0.000 2.377 211 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 211 Y C -1.074 174.893 175.900 0.111 0.000 1.011 211 Y CA -1.200 56.925 58.100 0.042 0.000 1.093 211 Y CB 1.368 39.804 38.460 -0.040 0.000 1.201 211 Y HN 0.933 nan 8.280 nan 0.000 0.455 212 Y N 2.413 122.195 120.300 -0.865 0.000 2.562 212 Y HA 0.799 5.348 4.550 -0.001 0.000 0.345 212 Y C -1.611 173.767 175.900 -0.871 0.000 1.045 212 Y CA -1.640 55.986 58.100 -0.790 0.000 1.028 212 Y CB 1.796 40.053 38.460 -0.338 0.000 1.297 212 Y HN 0.747 nan 8.280 nan 0.000 0.463 213 E N 3.238 123.001 120.200 -0.728 0.000 2.400 213 E HA 0.481 4.831 4.350 -0.001 0.000 0.285 213 E C -2.081 174.410 176.600 -0.181 0.000 1.005 213 E CA -0.789 55.322 56.400 -0.481 0.000 0.816 213 E CB 1.710 31.206 29.700 -0.340 0.000 1.220 213 E HN 0.869 nan 8.360 nan 0.000 0.426 214 M N 2.772 122.300 119.600 -0.120 0.000 2.227 214 M HA 0.558 5.038 4.480 -0.001 0.000 0.335 214 M C 0.612 176.860 176.300 -0.087 0.000 1.053 214 M CA 0.145 55.401 55.300 -0.074 0.000 0.973 214 M CB 1.892 34.469 32.600 -0.038 0.000 1.623 214 M HN 0.858 nan 8.290 nan 0.000 0.434 215 G N 2.283 111.015 108.800 -0.115 0.000 2.421 215 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.188 215 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.188 215 G C -0.128 174.650 174.900 -0.203 0.000 1.001 215 G CA -0.325 44.694 45.100 -0.136 0.000 0.693 215 G HN 0.721 nan 8.290 nan 0.000 0.479 216 I N 0.308 120.781 120.570 -0.163 0.000 3.004 216 I HA 0.638 4.808 4.170 -0.001 0.000 0.287 216 I C 0.616 176.489 176.117 -0.406 0.000 1.144 216 I CA -0.730 60.475 61.300 -0.158 0.000 1.353 216 I CB 0.258 38.239 38.000 -0.032 0.000 1.417 216 I HN 0.094 nan 8.210 nan 0.000 0.602 217 H N 1.608 120.439 119.070 -0.399 0.000 2.630 217 H HA 0.246 4.802 4.556 -0.001 0.000 0.343 217 H C 0.899 175.820 175.328 -0.679 0.000 1.232 217 H CA -0.291 55.299 56.048 -0.763 0.000 1.294 217 H CB 1.629 30.410 29.762 -1.634 0.000 1.746 217 H HN 1.024 nan 8.280 nan 0.000 0.593 218 C N -0.711 118.282 119.300 -0.512 0.000 2.419 218 C HA -0.096 4.364 4.460 -0.001 0.000 0.281 218 C C 2.192 177.158 174.990 -0.040 0.000 1.336 218 C CA 0.285 59.196 59.018 -0.178 0.000 1.770 218 C CB -1.908 25.792 27.740 -0.067 0.000 1.929 218 C HN 0.900 nan 8.230 nan 0.000 0.509 219 W N 1.423 122.800 121.300 0.128 0.000 2.770 219 W HA 0.308 4.968 4.660 -0.000 0.000 0.256 219 W C 1.398 177.972 176.519 0.090 0.000 1.291 219 W CA 0.546 57.948 57.345 0.094 0.000 1.396 219 W CB -0.922 28.581 29.460 0.072 0.000 1.114 219 W HN 0.081 nan 8.180 nan 0.000 0.637 220 D N 1.148 121.586 120.400 0.063 0.000 2.183 220 D HA -0.120 4.520 4.640 -0.001 0.000 0.203 220 D C 2.132 178.470 176.300 0.064 0.000 0.969 220 D CA 2.146 56.207 54.000 0.102 0.000 0.842 220 D CB -0.068 40.747 40.800 0.025 0.000 0.957 220 D HN 0.354 nan 8.370 nan 0.000 0.484 221 V N -3.465 116.483 119.914 0.056 0.000 3.398 221 V HA 0.524 4.644 4.120 -0.001 0.000 0.298 221 V C 1.774 177.906 176.094 0.062 0.000 1.496 221 V CA 0.436 62.757 62.300 0.036 0.000 1.044 221 V CB 0.352 32.194 31.823 0.031 0.000 0.880 221 V HN -0.014 nan 8.190 nan 0.000 0.443 222 A N 1.961 124.843 122.820 0.103 0.000 1.883 222 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 222 A C 2.228 179.854 177.584 0.069 0.000 1.186 222 A CA 2.493 54.589 52.037 0.098 0.000 0.624 222 A CB -1.276 17.787 19.000 0.105 0.000 0.822 222 A HN 0.837 nan 8.150 nan 0.000 0.444 223 G N -1.114 107.735 108.800 0.083 0.000 2.395 223 G HA2 0.145 4.104 3.960 -0.001 0.000 0.214 223 G HA3 0.145 4.104 3.960 -0.001 0.000 0.214 223 G C 1.710 176.642 174.900 0.053 0.000 1.177 223 G CA 1.147 46.298 45.100 0.086 0.000 0.794 223 G HN 0.819 nan 8.290 nan 0.000 0.532 224 A N 0.734 123.560 122.820 0.010 0.000 2.067 224 A HA 0.249 4.568 4.320 -0.001 0.000 0.219 224 A C 2.563 180.111 177.584 -0.060 0.000 1.158 224 A CA 1.822 53.830 52.037 -0.049 0.000 0.661 224 A CB -0.702 18.233 19.000 -0.109 0.000 0.801 224 A HN 0.461 nan 8.150 nan 0.000 0.452 225 G N 0.069 108.833 108.800 -0.059 0.000 2.402 225 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.216 225 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.216 225 G C 1.419 176.290 174.900 -0.048 0.000 1.162 225 G CA 1.104 46.143 45.100 -0.101 0.000 0.777 225 G HN 0.488 nan 8.290 nan 0.000 0.539 226 I N 0.842 121.412 120.570 0.001 0.000 2.493 226 I HA 0.025 4.195 4.170 -0.001 0.000 0.254 226 I C 2.391 178.529 176.117 0.035 0.000 1.160 226 I CA 0.543 61.862 61.300 0.031 0.000 1.445 226 I CB -0.097 37.941 38.000 0.063 0.000 1.086 226 I HN 0.195 nan 8.210 nan 0.000 0.433 227 I N -1.039 119.550 120.570 0.031 0.000 2.202 227 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 227 I C 2.407 178.522 176.117 -0.003 0.000 1.091 227 I CA 1.058 62.377 61.300 0.032 0.000 1.368 227 I CB -0.433 37.589 38.000 0.036 0.000 1.058 227 I HN 0.028 nan 8.210 nan 0.000 0.410 228 V N 0.987 120.884 119.914 -0.029 0.000 2.261 228 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 228 V C 2.767 178.847 176.094 -0.025 0.000 1.047 228 V CA 2.617 64.896 62.300 -0.035 0.000 1.015 228 V CB -1.179 30.613 31.823 -0.051 0.000 0.642 228 V HN 0.643 nan 8.190 nan 0.000 0.446 229 T N -1.980 112.560 114.554 -0.023 0.000 2.759 229 T HA -0.218 4.131 4.350 -0.001 0.000 0.269 229 T C 1.671 176.368 174.700 -0.005 0.000 1.042 229 T CA 1.504 63.597 62.100 -0.011 0.000 1.140 229 T CB -0.353 68.514 68.868 -0.002 0.000 0.864 229 T HN 0.433 nan 8.240 nan 0.000 0.455 230 E N 1.546 121.745 120.200 -0.002 0.000 2.274 230 E HA 0.169 4.519 4.350 -0.001 0.000 0.194 230 E C 2.277 178.850 176.600 -0.045 0.000 0.996 230 E CA 0.857 57.251 56.400 -0.010 0.000 0.840 230 E CB -0.387 29.318 29.700 0.008 0.000 0.772 230 E HN 0.742 nan 8.360 nan 0.000 0.491 231 A N 0.151 122.946 122.820 -0.042 0.000 2.235 231 A HA 0.244 4.563 4.320 -0.001 0.000 0.208 231 A C 1.563 179.126 177.584 -0.035 0.000 1.172 231 A CA 0.991 52.997 52.037 -0.052 0.000 0.786 231 A CB -0.204 18.778 19.000 -0.030 0.000 0.804 231 A HN 0.251 nan 8.150 nan 0.000 0.479 232 G N -2.295 106.490 108.800 -0.025 0.000 2.134 232 G HA2 0.004 3.963 3.960 -0.001 0.000 0.209 232 G HA3 0.004 3.963 3.960 -0.001 0.000 0.209 232 G C 0.687 175.581 174.900 -0.010 0.000 0.993 232 G CA 0.277 45.368 45.100 -0.015 0.000 0.669 232 G HN 1.233 nan 8.290 nan 0.000 0.519 233 G N -1.597 107.197 108.800 -0.011 0.000 2.574 233 G HA2 0.788 4.747 3.960 -0.001 0.000 0.248 233 G HA3 0.788 4.747 3.960 -0.001 0.000 0.248 233 G C -0.296 174.598 174.900 -0.010 0.000 1.422 233 G CA 0.040 45.135 45.100 -0.010 0.000 1.051 233 G HN 1.358 nan 8.290 nan 0.000 0.560 234 V N -1.101 118.805 119.914 -0.014 0.000 3.087 234 V HA 0.674 4.794 4.120 -0.001 0.000 0.306 234 V C -1.312 174.762 176.094 -0.033 0.000 1.187 234 V CA -0.796 61.496 62.300 -0.013 0.000 0.999 234 V CB 2.071 33.891 31.823 -0.003 0.000 1.049 234 V HN 0.573 nan 8.190 nan 0.000 0.431 235 L N 5.325 126.528 121.223 -0.034 0.000 2.342 235 L HA 0.755 5.094 4.340 -0.001 0.000 0.271 235 L C -0.385 176.503 176.870 0.030 0.000 1.008 235 L CA -0.458 54.335 54.840 -0.079 0.000 0.818 235 L CB 2.104 44.027 42.059 -0.227 0.000 1.296 235 L HN 0.589 nan 8.230 nan 0.000 0.427 236 M N 0.919 120.551 119.600 0.053 0.000 2.578 236 M HA 0.282 4.762 4.480 -0.001 0.000 0.276 236 M C -1.461 174.940 176.300 0.168 0.000 1.245 236 M CA -0.719 54.648 55.300 0.112 0.000 0.871 236 M CB 2.749 35.376 32.600 0.046 0.000 1.722 236 M HN 0.510 nan 8.290 nan 0.000 0.473 237 D N 1.047 121.532 120.400 0.142 0.000 2.362 237 D HA 0.151 4.790 4.640 -0.001 0.000 0.242 237 D C 1.023 177.352 176.300 0.049 0.000 1.132 237 D CA 0.064 54.124 54.000 0.099 0.000 0.907 237 D CB 1.675 42.499 40.800 0.040 0.000 1.195 237 D HN 0.523 nan 8.370 nan 0.000 0.429 238 V N 0.761 120.696 119.914 0.035 0.000 3.383 238 V HA -0.105 4.015 4.120 -0.001 0.000 0.272 238 V C 1.684 177.774 176.094 -0.007 0.000 1.181 238 V CA 1.729 64.035 62.300 0.010 0.000 1.171 238 V CB -1.319 30.513 31.823 0.016 0.000 0.800 238 V HN 0.636 nan 8.190 nan 0.000 0.515 239 T N -3.518 111.035 114.554 -0.003 0.000 3.081 239 T HA 0.416 4.766 4.350 -0.001 0.000 0.250 239 T C 1.724 176.417 174.700 -0.011 0.000 1.100 239 T CA 0.780 62.873 62.100 -0.011 0.000 1.038 239 T CB 0.318 69.178 68.868 -0.012 0.000 0.962 239 T HN 1.443 nan 8.240 nan 0.000 0.516 240 G N 0.738 109.535 108.800 -0.005 0.000 2.179 240 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.260 240 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.260 240 G C 0.466 175.369 174.900 0.004 0.000 0.977 240 G CA -0.157 44.941 45.100 -0.004 0.000 0.641 240 G HN 1.014 nan 8.290 nan 0.000 0.533 241 G N 0.442 109.246 108.800 0.007 0.000 2.599 241 G HA2 0.620 4.579 3.960 -0.001 0.000 0.264 241 G HA3 0.620 4.579 3.960 -0.001 0.000 0.264 241 G C -1.433 173.483 174.900 0.028 0.000 1.200 241 G CA -0.323 44.781 45.100 0.007 0.000 0.896 241 G HN 0.306 nan 8.290 nan 0.000 0.536 242 P HA 0.087 nan 4.420 nan 0.000 0.269 242 P C -0.363 176.984 177.300 0.077 0.000 1.215 242 P CA -0.428 62.705 63.100 0.055 0.000 0.780 242 P CB 0.653 32.371 31.700 0.030 0.000 0.898 243 F N 2.423 122.363 119.950 -0.016 0.000 2.608 243 F HA 0.106 4.632 4.527 -0.001 0.000 0.380 243 F C 0.203 175.988 175.800 -0.025 0.000 1.083 243 F CA 0.234 58.223 58.000 -0.019 0.000 1.266 243 F CB -0.206 38.786 39.000 -0.012 0.000 1.076 243 F HN 0.184 nan 8.300 nan 0.000 0.574 244 D N 5.897 125.807 120.400 -0.816 0.000 2.408 244 D HA 0.159 4.798 4.640 -0.001 0.000 0.243 244 D C 0.608 176.179 176.300 -1.215 0.000 1.075 244 D CA -0.527 52.995 54.000 -0.796 0.000 0.832 244 D CB 1.284 41.862 40.800 -0.369 0.000 1.162 244 D HN 0.524 nan 8.370 nan 0.000 0.515 245 L N 3.806 124.429 121.223 -1.000 0.000 2.131 245 L HA -0.011 4.328 4.340 -0.001 0.000 0.210 245 L C 1.572 178.258 176.870 -0.307 0.000 1.092 245 L CA 1.667 56.154 54.840 -0.590 0.000 0.759 245 L CB -0.312 41.602 42.059 -0.241 0.000 0.903 245 L HN 0.617 nan 8.230 nan 0.000 0.435 246 M N -1.762 117.671 119.600 -0.279 0.000 2.371 246 M HA 0.127 4.607 4.480 -0.001 0.000 0.246 246 M C 2.049 178.241 176.300 -0.180 0.000 1.103 246 M CA 0.672 55.863 55.300 -0.182 0.000 1.010 246 M CB -0.758 31.765 32.600 -0.128 0.000 1.457 246 M HN 0.410 nan 8.290 nan 0.000 0.486 247 S N 0.555 116.123 115.700 -0.219 0.000 2.447 247 S HA -0.053 4.417 4.470 -0.001 0.000 0.233 247 S C 1.205 175.723 174.600 -0.136 0.000 1.006 247 S CA 0.296 58.400 58.200 -0.161 0.000 0.957 247 S CB -0.163 62.940 63.200 -0.161 0.000 0.773 247 S HN 0.553 nan 8.310 nan 0.000 0.507 248 R N -0.154 120.254 120.500 -0.154 0.000 3.936 248 R HA -0.102 4.238 4.340 -0.001 0.000 0.366 248 R C -0.693 175.550 176.300 -0.095 0.000 1.158 248 R CA 0.906 56.901 56.100 -0.177 0.000 0.969 248 R CB -1.898 28.256 30.300 -0.243 0.000 1.504 248 R HN 0.565 nan 8.270 nan 0.000 0.538 249 R N -0.092 120.398 120.500 -0.018 0.000 2.628 249 R HA 0.658 4.997 4.340 -0.001 0.000 0.288 249 R C -1.042 175.348 176.300 0.150 0.000 0.980 249 R CA -0.593 55.522 56.100 0.025 0.000 0.891 249 R CB 3.043 33.347 30.300 0.007 0.000 1.188 249 R HN -0.029 nan 8.270 nan 0.000 0.450 250 V N 5.132 125.101 119.914 0.092 0.000 2.851 250 V HA 0.544 4.664 4.120 -0.001 0.000 0.307 250 V C -1.397 174.674 176.094 -0.038 0.000 1.129 250 V CA -0.625 61.729 62.300 0.091 0.000 0.932 250 V CB 2.137 33.977 31.823 0.028 0.000 1.024 250 V HN 0.649 nan 8.190 nan 0.000 0.426 251 I N 5.928 126.489 120.570 -0.015 0.000 2.362 251 I HA 0.760 4.930 4.170 -0.001 0.000 0.289 251 I C 0.175 176.258 176.117 -0.055 0.000 0.994 251 I CA -0.513 60.765 61.300 -0.036 0.000 1.158 251 I CB 1.866 39.862 38.000 -0.006 0.000 1.315 251 I HN 0.737 nan 8.210 nan 0.000 0.451 252 A N 5.607 128.415 122.820 -0.020 0.000 2.291 252 A HA 0.915 5.235 4.320 -0.001 0.000 0.311 252 A C -0.461 177.146 177.584 0.038 0.000 1.224 252 A CA -0.343 51.696 52.037 0.002 0.000 0.821 252 A CB 0.991 20.030 19.000 0.065 0.000 1.172 252 A HN 0.792 nan 8.150 nan 0.000 0.494 253 A N 2.205 125.031 122.820 0.009 0.000 2.485 253 A HA 0.674 4.994 4.320 -0.001 0.000 0.292 253 A C 0.820 178.408 177.584 0.007 0.000 1.147 253 A CA -0.274 51.772 52.037 0.015 0.000 0.750 253 A CB 0.733 19.735 19.000 0.003 0.000 1.331 253 A HN 0.933 nan 8.150 nan 0.000 0.419 254 N N 0.731 119.437 118.700 0.009 0.000 2.244 254 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 254 N C 0.173 175.683 175.510 -0.001 0.000 1.016 254 N CA 1.709 54.761 53.050 0.005 0.000 0.866 254 N CB -0.429 38.063 38.487 0.008 0.000 0.980 254 N HN 0.796 nan 8.380 nan 0.000 0.430 255 N N -1.631 117.067 118.700 -0.003 0.000 2.927 255 N HA 0.257 4.996 4.740 -0.001 0.000 0.248 255 N C -0.328 175.178 175.510 -0.008 0.000 1.443 255 N CA -0.693 52.353 53.050 -0.005 0.000 0.870 255 N CB 1.344 39.828 38.487 -0.005 0.000 1.444 255 N HN -0.266 nan 8.380 nan 0.000 0.519 256 R N 0.141 120.637 120.500 -0.007 0.000 2.152 256 R HA 0.178 4.518 4.340 -0.001 0.000 0.232 256 R C 1.898 178.190 176.300 -0.013 0.000 1.117 256 R CA 1.208 57.304 56.100 -0.008 0.000 0.981 256 R CB -0.329 29.968 30.300 -0.004 0.000 0.870 256 R HN 0.565 nan 8.270 nan 0.000 0.451 257 I N -0.117 120.445 120.570 -0.015 0.000 2.163 257 I HA -0.284 3.886 4.170 -0.001 0.000 0.240 257 I C 2.077 178.178 176.117 -0.027 0.000 1.081 257 I CA 1.263 62.551 61.300 -0.020 0.000 1.353 257 I CB -0.262 37.727 38.000 -0.018 0.000 1.054 257 I HN 0.164 nan 8.210 nan 0.000 0.407 258 L N 0.584 121.791 121.223 -0.026 0.000 2.042 258 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 258 L C 2.821 179.667 176.870 -0.040 0.000 1.076 258 L CA 1.488 56.309 54.840 -0.033 0.000 0.749 258 L CB -0.490 41.554 42.059 -0.024 0.000 0.893 258 L HN 0.260 nan 8.230 nan 0.000 0.432 259 A N -0.558 122.245 122.820 -0.030 0.000 1.883 259 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 259 A C 2.135 179.695 177.584 -0.041 0.000 1.186 259 A CA 1.849 53.867 52.037 -0.032 0.000 0.624 259 A CB -0.543 18.446 19.000 -0.017 0.000 0.822 259 A HN 0.453 nan 8.150 nan 0.000 0.444 260 E N -1.175 119.005 120.200 -0.033 0.000 2.118 260 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 260 E C 2.323 178.895 176.600 -0.048 0.000 0.992 260 E CA 1.393 57.773 56.400 -0.034 0.000 0.804 260 E CB -0.068 29.616 29.700 -0.026 0.000 0.741 260 E HN 0.448 nan 8.360 nan 0.000 0.458 261 R N 0.894 121.361 120.500 -0.055 0.000 2.073 261 R HA -0.029 4.310 4.340 -0.001 0.000 0.229 261 R C 1.981 178.223 176.300 -0.096 0.000 1.120 261 R CA 1.052 57.112 56.100 -0.067 0.000 0.967 261 R CB -0.369 29.893 30.300 -0.064 0.000 0.862 261 R HN 0.156 nan 8.270 nan 0.000 0.436 262 I N 0.360 120.859 120.570 -0.119 0.000 2.252 262 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 262 I C 2.296 178.305 176.117 -0.180 0.000 1.102 262 I CA 1.235 62.417 61.300 -0.195 0.000 1.385 262 I CB -0.496 37.356 38.000 -0.246 0.000 1.064 262 I HN 0.249 nan 8.210 nan 0.000 0.414 263 A N 1.025 123.774 122.820 -0.118 0.000 1.892 263 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 263 A C 2.435 179.974 177.584 -0.075 0.000 1.188 263 A CA 2.030 54.017 52.037 -0.084 0.000 0.631 263 A CB -0.624 18.346 19.000 -0.049 0.000 0.822 263 A HN 0.326 nan 8.150 nan 0.000 0.447 264 K N -0.422 119.937 120.400 -0.069 0.000 2.063 264 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 264 K C 1.666 178.228 176.600 -0.063 0.000 1.048 264 K CA 1.798 58.050 56.287 -0.057 0.000 0.928 264 K CB -0.179 32.290 32.500 -0.051 0.000 0.713 264 K HN 0.555 nan 8.250 nan 0.000 0.442 265 E N 0.902 121.051 120.200 -0.085 0.000 2.122 265 E HA -0.014 4.335 4.350 -0.001 0.000 0.190 265 E C 1.370 177.921 176.600 -0.081 0.000 0.977 265 E CA 0.383 56.734 56.400 -0.082 0.000 0.820 265 E CB -0.177 29.464 29.700 -0.098 0.000 0.770 265 E HN 0.490 nan 8.360 nan 0.000 0.462 266 I N -0.337 120.169 120.570 -0.108 0.000 2.662 266 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 266 I C 0.117 176.208 176.117 -0.044 0.000 1.046 266 I CA -0.731 60.519 61.300 -0.083 0.000 1.361 266 I CB 0.609 38.540 38.000 -0.116 0.000 1.429 266 I HN -0.265 nan 8.210 nan 0.000 0.558 267 Q N 2.977 122.764 119.800 -0.022 0.000 2.243 267 Q HA 0.419 4.759 4.340 -0.001 0.000 0.252 267 Q C -0.925 175.071 176.000 -0.006 0.000 0.909 267 Q CA -0.800 54.995 55.803 -0.014 0.000 0.922 267 Q CB 2.105 30.837 28.738 -0.010 0.000 1.215 267 Q HN 0.612 nan 8.270 nan 0.000 0.427 268 V N 4.973 124.880 119.914 -0.010 0.000 2.421 268 V HA 0.060 4.179 4.120 -0.001 0.000 0.271 268 V C 0.283 176.370 176.094 -0.010 0.000 1.031 268 V CA 0.165 62.460 62.300 -0.009 0.000 1.032 268 V CB -0.154 31.660 31.823 -0.014 0.000 1.009 268 V HN 0.666 nan 8.190 nan 0.000 0.477 269 I N 8.577 129.142 120.570 -0.009 0.000 2.496 269 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 269 I C -1.533 174.571 176.117 -0.021 0.000 1.080 269 I CA -1.637 59.655 61.300 -0.013 0.000 1.404 269 I CB 1.302 39.293 38.000 -0.014 0.000 1.403 269 I HN 0.462 nan 8.210 nan 0.000 0.539 270 P HA 0.136 nan 4.420 nan 0.000 0.259 270 P C -1.270 176.013 177.300 -0.027 0.000 1.211 270 P CA 0.258 63.345 63.100 -0.022 0.000 0.810 270 P CB 0.098 31.789 31.700 -0.015 0.000 0.815 271 L N 1.982 123.183 121.223 -0.038 0.000 2.409 271 L HA 0.459 4.798 4.340 -0.001 0.000 0.262 271 L C 0.278 177.118 176.870 -0.050 0.000 0.992 271 L CA -0.971 53.840 54.840 -0.047 0.000 0.817 271 L CB 1.977 43.991 42.059 -0.076 0.000 1.350 271 L HN 0.287 nan 8.230 nan 0.000 0.411 272 Q N 2.395 122.172 119.800 -0.039 0.000 2.259 272 Q HA 0.536 4.876 4.340 -0.001 0.000 0.249 272 Q C -0.781 175.190 176.000 -0.048 0.000 0.914 272 Q CA -0.679 55.105 55.803 -0.032 0.000 0.904 272 Q CB 1.490 30.223 28.738 -0.008 0.000 1.213 272 Q HN 0.662 nan 8.270 nan 0.000 0.428 273 R N 2.244 122.715 120.500 -0.048 0.000 2.652 273 R HA 0.167 4.507 4.340 -0.001 0.000 0.272 273 R C 0.114 176.392 176.300 -0.036 0.000 1.162 273 R CA -0.599 55.459 56.100 -0.069 0.000 1.199 273 R CB 0.289 30.548 30.300 -0.069 0.000 1.166 273 R HN 0.628 nan 8.270 nan 0.000 0.597 274 D N 0.361 120.733 120.400 -0.047 0.000 2.347 274 D HA -0.075 4.565 4.640 -0.001 0.000 0.213 274 D C 0.436 176.753 176.300 0.029 0.000 0.985 274 D CA 0.892 54.903 54.000 0.019 0.000 0.879 274 D CB -0.018 40.778 40.800 -0.007 0.000 0.919 274 D HN 0.539 nan 8.370 nan 0.000 0.526 275 D N -0.310 120.087 120.400 -0.006 0.000 2.369 275 D HA 0.012 4.652 4.640 -0.001 0.000 0.211 275 D C 0.272 176.574 176.300 0.002 0.000 1.077 275 D CA 0.020 54.019 54.000 -0.002 0.000 0.842 275 D CB 0.053 40.837 40.800 -0.027 0.000 0.947 275 D HN 0.097 nan 8.370 nan 0.000 0.509 276 E N -0.394 119.810 120.200 0.006 0.000 2.263 276 E HA 0.604 4.953 4.350 -0.001 0.000 0.264 276 E C -0.426 176.189 176.600 0.025 0.000 0.923 276 E CA -0.405 56.000 56.400 0.009 0.000 0.802 276 E CB 1.727 31.427 29.700 -0.001 0.000 1.228 276 E HN 0.251 nan 8.360 nan 0.000 0.417 277 D N 0.000 120.414 120.400 0.024 0.000 6.856 277 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683