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 3feg_1_A DATA FIRST_RESID 42 DATA SEQUENCE SRDAERRAYQ WCREYLGGAW RRVQPEELRV YPVXXXXXNL LFRCSLPDHL DATA SEQUENCE PSVGEEPREV LLRLYGXXXQ GVDSLVLESV MFAILAERSL GPQLYGVFPE DATA SEQUENCE GRLEQYIPSR PLKTQELREP VLSAAIATKM AQFHGMEMPF TKEPHWLFGT DATA SEQUENCE MERYLKQIQD LPPTGLPEMN LLEMYSLKDE MGNLRKLLES TPSPVVFCHN DATA SEQUENCE DIQEGNILLL SEPXXXDSLM LVDFEYSSYN YRGFDIGNHF CEWVYDYTHE DATA SEQUENCE EWPFYKARPT DYPTQEQQLH FIRHYLAEAK KGETLSQEEQ RKLEEDLLVE DATA SEQUENCE VSRYALASHF FWGLWSILQA SMSTIEFGYL DYAQSRFQFY FQQKGQL 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.558 174.600 -0.070 0.000 1.055 42 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 42 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 43 R N 1.341 121.803 120.500 -0.064 0.000 2.103 43 R HA -0.143 4.198 4.340 0.001 0.000 0.242 43 R C 1.770 178.016 176.300 -0.089 0.000 1.142 43 R CA 2.784 58.839 56.100 -0.074 0.000 0.960 43 R CB -1.850 28.412 30.300 -0.063 0.000 0.858 43 R HN 0.904 nan 8.270 nan 0.000 0.439 44 D N -1.009 119.341 120.400 -0.083 0.000 2.144 44 D HA 0.075 4.716 4.640 0.001 0.000 0.200 44 D C 1.918 178.137 176.300 -0.134 0.000 0.978 44 D CA 1.408 55.349 54.000 -0.100 0.000 0.833 44 D CB -0.279 40.475 40.800 -0.076 0.000 0.961 44 D HN 0.446 nan 8.370 nan 0.000 0.470 45 A N 0.524 123.270 122.820 -0.124 0.000 1.930 45 A HA -0.147 4.174 4.320 0.001 0.000 0.217 45 A C 2.065 179.542 177.584 -0.178 0.000 1.175 45 A CA 1.254 53.195 52.037 -0.160 0.000 0.627 45 A CB -0.472 18.424 19.000 -0.173 0.000 0.815 45 A HN 0.161 nan 8.150 nan 0.000 0.443 46 E N -0.362 119.753 120.200 -0.141 0.000 2.106 46 E HA -0.137 4.214 4.350 0.001 0.000 0.192 46 E C 2.297 178.842 176.600 -0.091 0.000 0.984 46 E CA 1.222 57.557 56.400 -0.109 0.000 0.806 46 E CB -0.445 29.197 29.700 -0.097 0.000 0.750 46 E HN 0.501 nan 8.360 nan 0.000 0.458 47 R N 0.985 121.410 120.500 -0.126 0.000 2.075 47 R HA -0.016 4.325 4.340 0.001 0.000 0.232 47 R C 2.317 178.503 176.300 -0.190 0.000 1.126 47 R CA 1.309 57.342 56.100 -0.112 0.000 0.963 47 R CB -0.468 29.755 30.300 -0.127 0.000 0.858 47 R HN 0.251 nan 8.270 nan 0.000 0.435 48 R N -0.133 120.150 120.500 -0.361 0.000 2.073 48 R HA -0.004 4.337 4.340 0.001 0.000 0.234 48 R C 2.677 178.505 176.300 -0.788 0.000 1.134 48 R CA 1.642 57.255 56.100 -0.813 0.000 0.952 48 R CB -0.659 29.046 30.300 -0.992 0.000 0.850 48 R HN 0.480 nan 8.270 nan 0.000 0.433 49 A N 0.609 123.257 122.820 -0.287 0.000 1.902 49 A HA -0.233 4.088 4.320 0.001 0.000 0.217 49 A C 2.012 179.620 177.584 0.040 0.000 1.181 49 A CA 1.312 53.367 52.037 0.029 0.000 0.623 49 A CB -0.795 18.233 19.000 0.048 0.000 0.818 49 A HN 0.459 nan 8.150 nan 0.000 0.443 50 Y N 0.694 120.942 120.300 -0.088 0.000 2.097 50 Y HA -0.299 4.251 4.550 0.001 0.000 0.282 50 Y C 2.531 178.399 175.900 -0.054 0.000 1.152 50 Y CA 2.453 60.538 58.100 -0.024 0.000 1.136 50 Y CB -0.569 37.872 38.460 -0.033 0.000 0.975 50 Y HN 0.459 nan 8.280 nan 0.000 0.498 51 Q N -1.161 118.535 119.800 -0.173 0.000 2.084 51 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 51 Q C 2.129 178.011 176.000 -0.197 0.000 0.978 51 Q CA 1.766 57.404 55.803 -0.275 0.000 0.844 51 Q CB -0.499 28.050 28.738 -0.314 0.000 0.898 51 Q HN 0.567 nan 8.270 nan 0.000 0.426 52 W N -0.028 121.151 121.300 -0.200 0.000 2.358 52 W HA -0.155 4.506 4.660 0.001 0.000 0.303 52 W C 2.325 178.742 176.519 -0.171 0.000 1.208 52 W CA 0.028 57.230 57.345 -0.238 0.000 1.274 52 W CB -1.181 27.977 29.460 -0.503 0.000 1.138 52 W HN 0.240 nan 8.180 nan 0.000 0.515 53 C N -0.095 119.176 119.300 -0.048 0.000 2.432 53 C HA -0.156 4.305 4.460 0.001 0.000 0.277 53 C C 2.747 177.570 174.990 -0.278 0.000 1.249 53 C CA 0.726 59.532 59.018 -0.354 0.000 1.725 53 C CB -1.102 26.278 27.740 -0.600 0.000 2.028 53 C HN 0.289 nan 8.230 nan 0.000 0.477 54 R N 0.567 120.949 120.500 -0.197 0.000 2.083 54 R HA -0.168 4.172 4.340 0.001 0.000 0.237 54 R C 2.213 178.458 176.300 -0.093 0.000 1.137 54 R CA 1.668 57.691 56.100 -0.129 0.000 0.951 54 R CB -0.539 29.586 30.300 -0.293 0.000 0.851 54 R HN 0.696 nan 8.270 nan 0.000 0.434 55 E N -0.291 119.844 120.200 -0.107 0.000 2.072 55 E HA -0.158 4.193 4.350 0.001 0.000 0.190 55 E C 1.315 177.754 176.600 -0.269 0.000 0.982 55 E CA 1.025 57.317 56.400 -0.180 0.000 0.803 55 E CB 0.080 29.657 29.700 -0.204 0.000 0.755 55 E HN 0.359 nan 8.360 nan 0.000 0.453 56 Y N -0.121 120.149 120.300 -0.050 0.000 2.476 56 Y HA 0.122 4.672 4.550 0.001 0.000 0.283 56 Y C 1.936 177.818 175.900 -0.029 0.000 1.109 56 Y CA 0.335 58.430 58.100 -0.009 0.000 1.246 56 Y CB 0.386 38.863 38.460 0.028 0.000 1.068 56 Y HN 0.020 nan 8.280 nan 0.000 0.552 57 L N -1.533 119.681 121.223 -0.014 0.000 2.168 57 L HA 0.254 4.595 4.340 0.001 0.000 0.203 57 L C 1.617 178.502 176.870 0.025 0.000 1.078 57 L CA 0.596 55.375 54.840 -0.102 0.000 0.780 57 L CB -0.940 40.800 42.059 -0.533 0.000 0.939 57 L HN 0.343 nan 8.230 nan 0.000 0.451 58 G N -0.229 108.600 108.800 0.048 0.000 2.601 58 G HA2 -0.064 3.897 3.960 0.001 0.000 0.252 58 G HA3 -0.064 3.897 3.960 0.001 0.000 0.252 58 G C 0.604 175.608 174.900 0.173 0.000 1.294 58 G CA -0.058 45.095 45.100 0.088 0.000 0.912 58 G HN 0.827 nan 8.290 nan 0.000 0.574 59 G N -1.110 107.755 108.800 0.108 0.000 2.611 59 G HA2 0.095 4.055 3.960 0.001 0.000 0.301 59 G HA3 0.095 4.055 3.960 0.001 0.000 0.301 59 G C 1.845 176.792 174.900 0.078 0.000 1.233 59 G CA 2.620 47.775 45.100 0.092 0.000 0.993 59 G HN 2.555 nan 8.290 nan 0.000 0.553 60 A N -1.232 121.606 122.820 0.032 0.000 2.024 60 A HA 0.042 4.363 4.320 0.001 0.000 0.220 60 A C 2.091 179.603 177.584 -0.119 0.000 1.164 60 A CA 2.197 54.180 52.037 -0.090 0.000 0.643 60 A CB -0.627 18.251 19.000 -0.204 0.000 0.806 60 A HN 0.837 nan 8.150 nan 0.000 0.451 61 W N -0.026 121.249 121.300 -0.042 0.000 2.421 61 W HA -0.075 4.585 4.660 0.001 0.000 0.270 61 W C 2.329 178.807 176.519 -0.067 0.000 1.233 61 W CA 1.202 58.515 57.345 -0.053 0.000 1.226 61 W CB -0.140 29.284 29.460 -0.061 0.000 1.121 61 W HN 0.282 nan 8.180 nan 0.000 0.579 62 R N 0.076 120.652 120.500 0.126 0.000 2.189 62 R HA -0.051 4.290 4.340 0.001 0.000 0.223 62 R C 1.849 178.180 176.300 0.053 0.000 1.092 62 R CA 0.905 57.041 56.100 0.059 0.000 0.989 62 R CB -0.287 30.038 30.300 0.041 0.000 0.876 62 R HN 0.192 nan 8.270 nan 0.000 0.457 63 R N 0.345 120.866 120.500 0.035 0.000 2.300 63 R HA 0.128 4.468 4.340 0.001 0.000 0.199 63 R C 0.057 176.395 176.300 0.063 0.000 0.920 63 R CA 0.079 56.200 56.100 0.036 0.000 1.046 63 R CB 0.498 30.799 30.300 0.002 0.000 0.984 63 R HN -0.031 nan 8.270 nan 0.000 0.493 64 V N 2.947 122.908 119.914 0.077 0.000 2.555 64 V HA 0.005 4.126 4.120 0.001 0.000 0.286 64 V C 0.430 176.707 176.094 0.304 0.000 1.044 64 V CA 0.077 62.465 62.300 0.147 0.000 1.026 64 V CB 1.299 33.221 31.823 0.165 0.000 0.981 64 V HN 0.110 nan 8.190 nan 0.000 0.480 65 Q N 6.138 126.066 119.800 0.213 0.000 2.230 65 Q HA 0.320 4.660 4.340 0.001 0.000 0.248 65 Q C -1.681 174.303 176.000 -0.025 0.000 0.915 65 Q CA -2.363 53.511 55.803 0.118 0.000 0.900 65 Q CB 1.135 29.904 28.738 0.050 0.000 1.229 65 Q HN 0.351 nan 8.270 nan 0.000 0.439 66 P HA -0.166 nan 4.420 nan 0.000 0.216 66 P C 0.325 177.485 177.300 -0.234 0.000 1.150 66 P CA 1.310 64.028 63.100 -0.636 0.000 0.843 66 P CB 0.446 31.734 31.700 -0.686 0.000 0.787 67 E N -0.349 119.769 120.200 -0.136 0.000 2.409 67 E HA -0.130 4.221 4.350 0.001 0.000 0.198 67 E C 1.387 177.978 176.600 -0.015 0.000 1.024 67 E CA 0.765 57.124 56.400 -0.068 0.000 0.861 67 E CB -0.641 29.029 29.700 -0.051 0.000 0.788 67 E HN 0.509 nan 8.360 nan 0.000 0.521 68 E N -0.322 119.889 120.200 0.018 0.000 2.474 68 E HA 0.115 4.466 4.350 0.001 0.000 0.195 68 E C -0.291 176.366 176.600 0.095 0.000 1.039 68 E CA -0.144 56.297 56.400 0.068 0.000 0.881 68 E CB 0.529 30.290 29.700 0.103 0.000 0.970 68 E HN 0.019 nan 8.360 nan 0.000 0.486 69 L N 1.405 122.687 121.223 0.099 0.000 2.381 69 L HA 0.412 4.753 4.340 0.001 0.000 0.274 69 L C -1.376 175.549 176.870 0.092 0.000 0.988 69 L CA -0.580 54.358 54.840 0.162 0.000 0.824 69 L CB 1.217 43.455 42.059 0.298 0.000 1.263 69 L HN -0.243 nan 8.230 nan 0.000 0.410 70 R N 3.435 123.984 120.500 0.082 0.000 2.686 70 R HA 0.634 4.975 4.340 0.001 0.000 0.283 70 R C -1.113 175.142 176.300 -0.076 0.000 0.978 70 R CA -0.801 55.262 56.100 -0.063 0.000 0.897 70 R CB 2.040 32.218 30.300 -0.203 0.000 1.192 70 R HN 0.537 nan 8.270 nan 0.000 0.457 71 V N 0.388 120.249 119.914 -0.089 0.000 2.686 71 V HA 0.446 4.567 4.120 0.001 0.000 0.295 71 V C -0.725 175.325 176.094 -0.074 0.000 1.055 71 V CA -0.334 61.986 62.300 0.033 0.000 1.050 71 V CB 0.459 32.286 31.823 0.006 0.000 0.984 71 V HN 0.544 nan 8.190 nan 0.000 0.482 72 Y N 5.314 125.742 120.300 0.214 0.000 2.328 72 Y HA 0.550 5.101 4.550 0.001 0.000 0.333 72 Y C -2.183 173.824 175.900 0.178 0.000 0.958 72 Y CA -2.650 55.550 58.100 0.165 0.000 1.167 72 Y CB 2.027 40.530 38.460 0.071 0.000 1.151 72 Y HN 0.549 nan 8.280 nan 0.000 0.470 73 P HA 0.120 nan 4.420 nan 0.000 0.271 73 P C -0.563 176.708 177.300 -0.049 0.000 1.216 73 P CA 0.076 63.158 63.100 -0.030 0.000 0.771 73 P CB 1.450 33.151 31.700 0.001 0.000 0.864 81 L N 1.924 123.065 121.223 -0.138 0.000 2.966 81 L HA 0.456 4.797 4.340 0.001 0.000 0.262 81 L C -0.342 176.468 176.870 -0.100 0.000 1.165 81 L CA 0.063 54.907 54.840 0.007 0.000 0.978 81 L CB 0.411 42.496 42.059 0.042 0.000 1.337 81 L HN 0.406 nan 8.230 nan 0.000 0.563 82 L N 0.226 121.163 121.223 -0.476 0.000 2.346 82 L HA 0.536 4.877 4.340 0.001 0.000 0.276 82 L C -1.433 174.997 176.870 -0.732 0.000 1.006 82 L CA -0.428 54.203 54.840 -0.349 0.000 0.817 82 L CB 2.038 43.994 42.059 -0.171 0.000 1.272 82 L HN -0.119 nan 8.230 nan 0.000 0.421 83 F N 1.713 121.703 119.950 0.066 0.000 2.574 83 F HA 0.483 5.011 4.527 0.001 0.000 0.313 83 F C 0.008 175.869 175.800 0.101 0.000 1.130 83 F CA -0.779 57.275 58.000 0.090 0.000 0.936 83 F CB 1.695 40.750 39.000 0.092 0.000 1.219 83 F HN 0.258 nan 8.300 nan 0.000 0.445 84 R N 1.517 122.176 120.500 0.265 0.000 2.390 84 R HA 0.642 4.983 4.340 0.001 0.000 0.291 84 R C -1.380 175.084 176.300 0.273 0.000 1.070 84 R CA -0.332 55.874 56.100 0.176 0.000 1.014 84 R CB 0.968 31.258 30.300 -0.017 0.000 1.007 84 R HN 0.644 nan 8.270 nan 0.000 0.466 85 C N 1.446 120.887 119.300 0.234 0.000 2.441 85 C HA 0.502 4.962 4.460 0.001 0.000 0.318 85 C C -0.237 174.978 174.990 0.376 0.000 1.222 85 C CA -0.737 58.466 59.018 0.308 0.000 1.474 85 C CB 1.585 29.461 27.740 0.226 0.000 2.125 85 C HN 0.704 nan 8.230 nan 0.000 0.479 86 S N 1.979 117.920 115.700 0.402 0.000 2.521 86 S HA 0.585 5.055 4.470 0.001 0.000 0.295 86 S C -0.637 174.041 174.600 0.129 0.000 1.098 86 S CA -0.500 57.869 58.200 0.281 0.000 0.999 86 S CB 1.394 64.658 63.200 0.107 0.000 1.034 86 S HN 0.654 nan 8.310 nan 0.000 0.483 87 L N 4.486 125.613 121.223 -0.160 0.000 2.453 87 L HA 0.339 4.680 4.340 0.001 0.000 0.272 87 L C -2.367 174.292 176.870 -0.351 0.000 1.182 87 L CA -1.157 53.272 54.840 -0.685 0.000 0.858 87 L CB -0.139 41.454 42.059 -0.778 0.000 1.120 87 L HN 0.346 nan 8.230 nan 0.000 0.474 88 P HA 0.020 nan 4.420 nan 0.000 0.265 88 P C -0.144 176.986 177.300 -0.283 0.000 1.187 88 P CA -0.001 62.953 63.100 -0.243 0.000 0.766 88 P CB 0.488 32.020 31.700 -0.280 0.000 0.820 89 D N 1.078 121.403 120.400 -0.125 0.000 2.149 89 D HA -0.195 4.445 4.640 0.001 0.000 0.198 89 D C 1.569 177.814 176.300 -0.091 0.000 0.990 89 D CA 1.684 55.635 54.000 -0.082 0.000 0.839 89 D CB -0.599 40.196 40.800 -0.008 0.000 0.948 89 D HN 0.677 nan 8.370 nan 0.000 0.460 90 H N -0.804 118.235 119.070 -0.051 0.000 2.521 90 H HA 0.102 4.659 4.556 0.001 0.000 0.286 90 H C 0.559 175.854 175.328 -0.055 0.000 1.034 90 H CA 0.250 56.272 56.048 -0.044 0.000 1.278 90 H CB -0.461 29.280 29.762 -0.035 0.000 1.386 90 H HN 0.062 nan 8.280 nan 0.000 0.567 91 L N 3.229 124.147 121.223 -0.509 0.000 2.292 91 L HA 0.344 4.685 4.340 0.001 0.000 0.284 91 L C -2.022 174.730 176.870 -0.197 0.000 1.065 91 L CA -2.346 52.286 54.840 -0.347 0.000 0.806 91 L CB 1.234 43.017 42.059 -0.460 0.000 1.175 91 L HN 0.205 nan 8.230 nan 0.000 0.431 92 P HA 0.185 nan 4.420 nan 0.000 0.282 92 P C -0.683 176.563 177.300 -0.091 0.000 1.249 92 P CA -0.506 62.545 63.100 -0.080 0.000 0.806 92 P CB 1.320 32.996 31.700 -0.040 0.000 0.984 93 S N 0.728 116.386 115.700 -0.070 0.000 2.572 93 S HA 0.091 4.562 4.470 0.001 0.000 0.279 93 S C 1.600 176.186 174.600 -0.023 0.000 1.341 93 S CA -0.665 57.505 58.200 -0.050 0.000 1.043 93 S CB 0.595 63.782 63.200 -0.022 0.000 0.887 93 S HN 0.257 nan 8.310 nan 0.000 0.516 94 V N 2.004 121.914 119.914 -0.008 0.000 2.436 94 V HA 0.212 4.333 4.120 0.001 0.000 0.240 94 V C 1.453 177.557 176.094 0.017 0.000 1.040 94 V CA 1.823 64.126 62.300 0.006 0.000 1.052 94 V CB -0.695 31.136 31.823 0.014 0.000 0.707 94 V HN 0.922 nan 8.190 nan 0.000 0.469 95 G N -1.173 107.645 108.800 0.029 0.000 3.340 95 G HA2 0.272 4.233 3.960 0.001 0.000 0.176 95 G HA3 0.272 4.233 3.960 0.001 0.000 0.176 95 G C 0.028 174.954 174.900 0.043 0.000 1.103 95 G CA -0.013 45.108 45.100 0.036 0.000 0.779 95 G HN 0.159 nan 8.290 nan 0.000 0.673 96 E N 1.408 121.641 120.200 0.055 0.000 2.463 96 E HA 0.081 4.432 4.350 0.001 0.000 0.193 96 E C 0.589 177.229 176.600 0.067 0.000 1.041 96 E CA -0.153 56.287 56.400 0.067 0.000 0.879 96 E CB 0.251 29.999 29.700 0.080 0.000 0.997 96 E HN 0.608 nan 8.360 nan 0.000 0.478 97 E N 2.709 122.944 120.200 0.058 0.000 2.413 97 E HA 0.067 4.418 4.350 0.001 0.000 0.263 97 E C -2.146 174.455 176.600 0.002 0.000 1.015 97 E CA -1.596 54.821 56.400 0.028 0.000 0.916 97 E CB 0.350 30.112 29.700 0.103 0.000 0.947 97 E HN -0.154 nan 8.360 nan 0.000 0.440 98 P HA 0.198 nan 4.420 nan 0.000 0.278 98 P C -0.056 177.362 177.300 0.195 0.000 1.238 98 P CA -0.351 62.685 63.100 -0.107 0.000 0.794 98 P CB 0.915 32.317 31.700 -0.497 0.000 0.955 99 R N 0.481 121.087 120.500 0.178 0.000 2.210 99 R HA 0.095 4.436 4.340 0.001 0.000 0.203 99 R C 0.264 176.755 176.300 0.319 0.000 1.010 99 R CA 0.711 56.938 56.100 0.211 0.000 1.008 99 R CB 0.314 30.652 30.300 0.065 0.000 0.923 99 R HN 0.536 nan 8.270 nan 0.000 0.469 100 E N 1.182 121.545 120.200 0.271 0.000 2.244 100 E HA 0.238 4.589 4.350 0.001 0.000 0.260 100 E C -0.939 175.839 176.600 0.296 0.000 0.884 100 E CA -0.443 56.130 56.400 0.289 0.000 0.777 100 E CB 2.139 32.027 29.700 0.313 0.000 1.197 100 E HN -0.063 nan 8.360 nan 0.000 0.416 101 V N 0.054 120.125 119.914 0.261 0.000 3.040 101 V HA 0.650 4.771 4.120 0.001 0.000 0.312 101 V C -0.892 175.341 176.094 0.231 0.000 1.115 101 V CA -1.172 61.269 62.300 0.233 0.000 0.998 101 V CB 2.213 34.094 31.823 0.096 0.000 1.042 101 V HN 0.447 nan 8.190 nan 0.000 0.433 102 L N 2.858 124.223 121.223 0.236 0.000 2.313 102 L HA 0.697 5.038 4.340 0.001 0.000 0.283 102 L C -0.687 176.266 176.870 0.139 0.000 1.013 102 L CA -0.599 54.360 54.840 0.198 0.000 0.816 102 L CB 1.370 43.557 42.059 0.214 0.000 1.236 102 L HN 0.873 nan 8.230 nan 0.000 0.419 103 L N 5.705 127.030 121.223 0.169 0.000 2.265 103 L HA 0.488 4.829 4.340 0.001 0.000 0.288 103 L C -0.332 176.618 176.870 0.134 0.000 1.058 103 L CA 0.190 55.115 54.840 0.143 0.000 0.809 103 L CB 0.545 42.737 42.059 0.223 0.000 1.179 103 L HN 0.721 nan 8.230 nan 0.000 0.429 104 R N 5.921 126.389 120.500 -0.055 0.000 2.288 104 R HA 0.530 4.871 4.340 0.001 0.000 0.326 104 R C -1.493 174.648 176.300 -0.266 0.000 0.959 104 R CA -0.605 55.428 56.100 -0.111 0.000 0.834 104 R CB 0.640 30.828 30.300 -0.186 0.000 1.157 104 R HN 0.755 nan 8.270 nan 0.000 0.470 105 L N 5.001 126.170 121.223 -0.091 0.000 2.312 105 L HA 0.258 4.599 4.340 0.001 0.000 0.281 105 L C 0.431 177.249 176.870 -0.087 0.000 1.070 105 L CA -0.743 54.006 54.840 -0.152 0.000 0.805 105 L CB 0.992 43.101 42.059 0.084 0.000 1.174 105 L HN 0.696 nan 8.230 nan 0.000 0.434 106 Y N 1.961 122.219 120.300 -0.069 0.000 2.314 106 Y HA 0.035 4.585 4.550 0.001 0.000 0.293 106 Y C 1.772 177.665 175.900 -0.013 0.000 1.129 106 Y CA 0.357 58.419 58.100 -0.065 0.000 1.201 106 Y CB -0.862 37.544 38.460 -0.091 0.000 0.999 106 Y HN 0.815 nan 8.280 nan 0.000 0.541 112 G N 1.342 110.115 108.800 -0.045 0.000 2.554 112 G HA2 0.235 4.196 3.960 0.001 0.000 0.238 112 G HA3 0.235 4.196 3.960 0.001 0.000 0.238 112 G C 1.018 175.893 174.900 -0.042 0.000 1.259 112 G CA 0.071 45.151 45.100 -0.032 0.000 0.843 112 G HN 0.492 nan 8.290 nan 0.000 0.582 113 V N 1.489 121.387 119.914 -0.026 0.000 2.231 113 V HA -0.225 3.895 4.120 0.001 0.000 0.248 113 V C 2.542 178.623 176.094 -0.021 0.000 1.054 113 V CA 2.410 64.698 62.300 -0.021 0.000 1.015 113 V CB -0.493 31.328 31.823 -0.004 0.000 0.638 113 V HN 0.700 nan 8.190 nan 0.000 0.444 114 D N -0.329 120.065 120.400 -0.010 0.000 2.123 114 D HA -0.161 4.480 4.640 0.001 0.000 0.196 114 D C 2.391 178.682 176.300 -0.015 0.000 0.992 114 D CA 1.818 55.817 54.000 -0.001 0.000 0.833 114 D CB -0.319 40.486 40.800 0.008 0.000 0.954 114 D HN 0.458 nan 8.370 nan 0.000 0.455 115 S N 0.031 115.713 115.700 -0.031 0.000 2.368 115 S HA -0.106 4.365 4.470 0.001 0.000 0.225 115 S C 2.186 176.736 174.600 -0.084 0.000 1.030 115 S CA 0.642 58.811 58.200 -0.053 0.000 0.999 115 S CB -0.219 62.950 63.200 -0.052 0.000 0.844 115 S HN 0.152 nan 8.310 nan 0.000 0.459 116 L N 0.832 121.996 121.223 -0.098 0.000 2.056 116 L HA -0.042 4.298 4.340 0.001 0.000 0.207 116 L C 2.505 179.329 176.870 -0.077 0.000 1.078 116 L CA 0.853 55.608 54.840 -0.141 0.000 0.749 116 L CB -0.646 41.322 42.059 -0.152 0.000 0.901 116 L HN 0.190 nan 8.230 nan 0.000 0.433 117 V N 0.150 120.044 119.914 -0.032 0.000 2.261 117 V HA -0.295 3.826 4.120 0.001 0.000 0.246 117 V C 2.406 178.525 176.094 0.042 0.000 1.047 117 V CA 1.825 64.134 62.300 0.014 0.000 1.015 117 V CB -0.428 31.415 31.823 0.032 0.000 0.642 117 V HN 0.338 nan 8.190 nan 0.000 0.446 118 L N -0.172 121.058 121.223 0.013 0.000 2.046 118 L HA -0.205 4.136 4.340 0.001 0.000 0.208 118 L C 2.629 179.465 176.870 -0.056 0.000 1.077 118 L CA 2.124 56.949 54.840 -0.024 0.000 0.747 118 L CB -0.678 41.267 42.059 -0.189 0.000 0.896 118 L HN 0.471 nan 8.230 nan 0.000 0.432 119 E N 0.180 120.344 120.200 -0.060 0.000 2.077 119 E HA -0.201 4.149 4.350 0.001 0.000 0.193 119 E C 2.155 178.805 176.600 0.082 0.000 0.989 119 E CA 1.686 58.078 56.400 -0.014 0.000 0.800 119 E CB 0.124 29.780 29.700 -0.073 0.000 0.746 119 E HN 0.378 nan 8.360 nan 0.000 0.452 120 S N -0.074 115.658 115.700 0.052 0.000 2.387 120 S HA -0.080 4.391 4.470 0.001 0.000 0.226 120 S C 2.024 176.712 174.600 0.147 0.000 1.026 120 S CA 0.871 59.124 58.200 0.087 0.000 0.972 120 S CB 0.030 63.248 63.200 0.029 0.000 0.814 120 S HN 0.145 nan 8.310 nan 0.000 0.477 121 V N 2.400 122.402 119.914 0.147 0.000 2.343 121 V HA -0.189 3.931 4.120 0.001 0.000 0.247 121 V C 2.310 178.522 176.094 0.195 0.000 1.051 121 V CA 1.899 64.296 62.300 0.161 0.000 1.036 121 V CB -0.571 31.370 31.823 0.196 0.000 0.654 121 V HN 0.515 nan 8.190 nan 0.000 0.451 122 M N -0.942 118.842 119.600 0.306 0.000 2.086 122 M HA -0.221 4.260 4.480 0.001 0.000 0.261 122 M C 2.151 178.523 176.300 0.119 0.000 1.067 122 M CA 2.232 57.693 55.300 0.268 0.000 1.116 122 M CB -0.316 32.434 32.600 0.249 0.000 1.348 122 M HN 0.353 nan 8.290 nan 0.000 0.407 123 F N 0.875 120.874 119.950 0.082 0.000 2.126 123 F HA -0.171 4.357 4.527 0.001 0.000 0.299 123 F C 2.308 178.124 175.800 0.026 0.000 1.096 123 F CA 1.868 59.934 58.000 0.108 0.000 1.255 123 F CB -0.460 38.629 39.000 0.147 0.000 0.997 123 F HN 0.242 nan 8.300 nan 0.000 0.479 124 A N 0.469 123.402 122.820 0.188 0.000 1.902 124 A HA -0.161 4.159 4.320 0.001 0.000 0.217 124 A C 2.256 179.801 177.584 -0.065 0.000 1.181 124 A CA 1.976 54.054 52.037 0.068 0.000 0.623 124 A CB -1.139 17.904 19.000 0.073 0.000 0.818 124 A HN 0.492 nan 8.150 nan 0.000 0.443 125 I N -0.445 120.069 120.570 -0.094 0.000 2.202 125 I HA -0.228 3.943 4.170 0.001 0.000 0.242 125 I C 2.311 178.286 176.117 -0.238 0.000 1.091 125 I CA 1.024 62.222 61.300 -0.171 0.000 1.368 125 I CB -0.340 37.529 38.000 -0.218 0.000 1.058 125 I HN 0.271 nan 8.210 nan 0.000 0.410 126 L N 0.561 121.600 121.223 -0.307 0.000 2.131 126 L HA -0.207 4.133 4.340 0.001 0.000 0.210 126 L C 2.838 179.536 176.870 -0.288 0.000 1.092 126 L CA 1.190 55.806 54.840 -0.375 0.000 0.759 126 L CB -0.739 40.977 42.059 -0.573 0.000 0.903 126 L HN 0.255 nan 8.230 nan 0.000 0.435 127 A N -0.212 122.431 122.820 -0.295 0.000 1.877 127 A HA -0.185 4.136 4.320 0.001 0.000 0.216 127 A C 2.202 179.697 177.584 -0.148 0.000 1.186 127 A CA 1.403 53.305 52.037 -0.225 0.000 0.620 127 A CB -0.349 18.520 19.000 -0.219 0.000 0.822 127 A HN 0.330 nan 8.150 nan 0.000 0.443 128 E N 0.022 120.140 120.200 -0.137 0.000 2.160 128 E HA -0.157 4.194 4.350 0.001 0.000 0.195 128 E C 1.740 178.277 176.600 -0.106 0.000 0.991 128 E CA 0.963 57.301 56.400 -0.104 0.000 0.810 128 E CB -0.263 29.378 29.700 -0.098 0.000 0.742 128 E HN 0.615 nan 8.360 nan 0.000 0.466 129 R N 0.109 120.527 120.500 -0.136 0.000 2.334 129 R HA 0.141 4.481 4.340 0.001 0.000 0.220 129 R C 0.283 176.519 176.300 -0.107 0.000 0.917 129 R CA 0.158 56.179 56.100 -0.131 0.000 1.073 129 R CB 0.286 30.481 30.300 -0.175 0.000 1.056 129 R HN -0.092 nan 8.270 nan 0.000 0.506 130 S N 0.289 115.933 115.700 -0.093 0.000 3.635 130 S HA -0.133 4.337 4.470 0.001 0.000 0.328 130 S C 0.495 175.071 174.600 -0.040 0.000 1.135 130 S CA 0.545 58.710 58.200 -0.058 0.000 0.942 130 S CB -1.346 61.829 63.200 -0.041 0.000 0.930 130 S HN 0.415 nan 8.310 nan 0.000 0.512 131 L N -0.393 120.792 121.223 -0.064 0.000 2.766 131 L HA 0.440 4.780 4.340 0.001 0.000 0.242 131 L C 1.118 178.045 176.870 0.095 0.000 1.136 131 L CA 0.448 55.293 54.840 0.008 0.000 0.933 131 L CB 0.830 42.849 42.059 -0.066 0.000 1.241 131 L HN 0.462 nan 8.230 nan 0.000 0.522 132 G N -1.054 107.757 108.800 0.019 0.000 2.645 132 G HA2 0.475 4.436 3.960 0.001 0.000 0.292 132 G HA3 0.475 4.436 3.960 0.001 0.000 0.292 132 G C -3.107 171.769 174.900 -0.040 0.000 1.415 132 G CA -0.934 44.237 45.100 0.119 0.000 0.785 132 G HN -0.361 nan 8.290 nan 0.000 0.483 133 P HA 0.199 nan 4.420 nan 0.000 0.271 133 P C -0.248 177.015 177.300 -0.062 0.000 1.218 133 P CA -0.090 63.022 63.100 0.019 0.000 0.780 133 P CB 0.528 32.340 31.700 0.186 0.000 0.901 134 Q N 0.647 120.416 119.800 -0.052 0.000 2.421 134 Q HA 0.277 4.618 4.340 0.001 0.000 0.255 134 Q C -0.485 175.353 176.000 -0.270 0.000 1.013 134 Q CA -0.206 55.461 55.803 -0.228 0.000 0.895 134 Q CB 0.236 28.781 28.738 -0.321 0.000 1.271 134 Q HN 0.288 nan 8.270 nan 0.000 0.460 135 L N 1.886 122.915 121.223 -0.324 0.000 2.305 135 L HA 0.231 4.572 4.340 0.001 0.000 0.284 135 L C -1.203 175.467 176.870 -0.334 0.000 1.013 135 L CA 0.119 54.886 54.840 -0.121 0.000 0.819 135 L CB 0.783 42.926 42.059 0.140 0.000 1.227 135 L HN 0.617 nan 8.230 nan 0.000 0.417 136 Y N 3.392 123.755 120.300 0.105 0.000 2.444 136 Y HA 0.648 5.199 4.550 0.001 0.000 0.252 136 Y C 1.139 177.108 175.900 0.115 0.000 1.091 136 Y CA -0.209 57.948 58.100 0.095 0.000 1.276 136 Y CB 0.910 39.415 38.460 0.074 0.000 1.170 136 Y HN 0.607 nan 8.280 nan 0.000 0.517 137 G N -0.185 108.708 108.800 0.155 0.000 2.768 137 G HA2 0.537 4.498 3.960 0.001 0.000 0.297 137 G HA3 0.537 4.498 3.960 0.001 0.000 0.297 137 G C -2.157 172.615 174.900 -0.212 0.000 1.430 137 G CA -0.526 44.607 45.100 0.054 0.000 1.030 137 G HN -0.215 nan 8.290 nan 0.000 0.553 138 V N 2.030 121.823 119.914 -0.201 0.000 2.531 138 V HA 0.847 4.968 4.120 0.001 0.000 0.301 138 V C -0.560 175.383 176.094 -0.252 0.000 1.034 138 V CA -0.583 61.511 62.300 -0.343 0.000 0.865 138 V CB 0.591 32.354 31.823 -0.100 0.000 0.995 138 V HN 0.832 nan 8.190 nan 0.000 0.424 139 F N 2.828 122.568 119.950 -0.349 0.000 2.745 139 F HA 0.673 5.201 4.527 0.001 0.000 0.316 139 F C -2.527 173.183 175.800 -0.149 0.000 1.155 139 F CA -2.402 55.446 58.000 -0.252 0.000 0.937 139 F CB 0.846 39.585 39.000 -0.434 0.000 1.361 139 F HN 0.182 nan 8.300 nan 0.000 0.472 140 P HA -0.055 nan 4.420 nan 0.000 0.218 140 P C 0.547 177.907 177.300 0.100 0.000 1.149 140 P CA 1.688 64.864 63.100 0.127 0.000 0.817 140 P CB 0.186 31.987 31.700 0.167 0.000 0.785 141 E N -1.274 118.951 120.200 0.042 0.000 2.442 141 E HA 0.285 4.636 4.350 0.001 0.000 0.195 141 E C 1.205 177.429 176.600 -0.627 0.000 1.030 141 E CA 0.525 56.890 56.400 -0.058 0.000 0.869 141 E CB -0.082 29.714 29.700 0.160 0.000 0.857 141 E HN 0.211 nan 8.360 nan 0.000 0.505 142 G N -0.059 107.954 108.800 -1.312 0.000 2.367 142 G HA2 0.256 4.217 3.960 0.001 0.000 0.272 142 G HA3 0.256 4.217 3.960 0.001 0.000 0.272 142 G C -1.474 172.171 174.900 -2.092 0.000 1.271 142 G CA -0.627 43.264 45.100 -2.014 0.000 0.893 142 G HN 0.118 nan 8.290 nan 0.000 0.485 143 R N -1.181 118.448 120.500 -1.451 0.000 2.799 143 R HA 0.800 5.141 4.340 0.001 0.000 0.270 143 R C -1.627 174.375 176.300 -0.497 0.000 1.010 143 R CA -1.030 54.445 56.100 -1.041 0.000 0.916 143 R CB 1.446 31.346 30.300 -0.666 0.000 1.228 143 R HN 0.476 nan 8.270 nan 0.000 0.469 144 L N 1.627 122.710 121.223 -0.234 0.000 2.313 144 L HA 0.488 4.829 4.340 0.001 0.000 0.283 144 L C -0.436 176.479 176.870 0.076 0.000 1.013 144 L CA -0.521 54.318 54.840 -0.002 0.000 0.816 144 L CB 1.859 43.974 42.059 0.093 0.000 1.236 144 L HN 0.684 nan 8.230 nan 0.000 0.419 145 E N 2.017 122.298 120.200 0.136 0.000 2.320 145 E HA 0.295 4.646 4.350 0.001 0.000 0.264 145 E C -1.156 175.667 176.600 0.373 0.000 0.923 145 E CA -0.989 55.546 56.400 0.225 0.000 0.796 145 E CB 2.037 31.858 29.700 0.202 0.000 1.262 145 E HN 0.427 nan 8.360 nan 0.000 0.428 146 Q N 1.692 121.726 119.800 0.389 0.000 2.274 146 Q HA -0.047 4.293 4.340 0.001 0.000 0.280 146 Q C -1.275 174.903 176.000 0.297 0.000 1.047 146 Q CA 0.009 56.072 55.803 0.433 0.000 0.907 146 Q CB 0.337 29.265 28.738 0.317 0.000 1.171 146 Q HN 0.535 nan 8.270 nan 0.000 0.381 147 Y N 6.320 126.740 120.300 0.200 0.000 2.480 147 Y HA 0.175 4.726 4.550 0.001 0.000 0.341 147 Y C -0.682 175.293 175.900 0.125 0.000 1.031 147 Y CA -0.717 57.468 58.100 0.143 0.000 1.295 147 Y CB 0.452 38.987 38.460 0.126 0.000 1.162 147 Y HN 0.468 nan 8.280 nan 0.000 0.523 148 I N 9.813 129.998 120.570 -0.641 0.000 2.337 148 I HA 0.219 4.390 4.170 0.001 0.000 0.291 148 I C -2.352 173.262 176.117 -0.837 0.000 1.046 148 I CA -2.867 58.135 61.300 -0.496 0.000 1.324 148 I CB 0.674 38.539 38.000 -0.225 0.000 1.409 148 I HN 0.538 nan 8.210 nan 0.000 0.494 149 P HA 0.173 nan 4.420 nan 0.000 0.270 149 P C -0.296 176.925 177.300 -0.131 0.000 1.242 149 P CA 0.365 63.321 63.100 -0.240 0.000 0.768 149 P CB 0.572 32.261 31.700 -0.018 0.000 0.820 150 S N 2.604 118.261 115.700 -0.071 0.000 2.683 150 S HA 0.717 5.187 4.470 0.001 0.000 0.264 150 S C -1.326 173.284 174.600 0.017 0.000 1.066 150 S CA -1.210 56.968 58.200 -0.038 0.000 0.846 150 S CB 1.453 64.605 63.200 -0.080 0.000 1.114 150 S HN 0.534 nan 8.310 nan 0.000 0.476 151 R N -0.790 119.717 120.500 0.012 0.000 2.740 151 R HA 0.858 5.198 4.340 0.001 0.000 0.273 151 R C -3.346 172.961 176.300 0.012 0.000 0.998 151 R CA -1.956 54.159 56.100 0.026 0.000 0.900 151 R CB 1.190 31.506 30.300 0.027 0.000 1.223 151 R HN 0.475 nan 8.270 nan 0.000 0.466 152 P HA 0.116 nan 4.420 nan 0.000 0.274 152 P C -0.334 176.970 177.300 0.006 0.000 1.231 152 P CA -0.433 62.673 63.100 0.010 0.000 0.790 152 P CB 0.706 32.417 31.700 0.019 0.000 0.951 153 L N 1.446 122.669 121.223 -0.000 0.000 2.473 153 L HA 0.187 4.528 4.340 0.001 0.000 0.268 153 L C 1.235 178.102 176.870 -0.005 0.000 1.215 153 L CA 0.084 54.918 54.840 -0.009 0.000 0.823 153 L CB -0.148 41.902 42.059 -0.015 0.000 1.099 153 L HN 0.316 nan 8.230 nan 0.000 0.483 154 K N -0.093 120.294 120.400 -0.021 0.000 2.166 154 K HA 0.294 4.614 4.320 0.001 0.000 0.245 154 K C 0.885 177.450 176.600 -0.059 0.000 0.967 154 K CA -0.691 55.583 56.287 -0.023 0.000 0.863 154 K CB 1.642 34.130 32.500 -0.021 0.000 1.107 154 K HN 0.504 nan 8.250 nan 0.000 0.436 155 T N 1.134 115.654 114.554 -0.056 0.000 2.665 155 T HA -0.183 4.168 4.350 0.001 0.000 0.268 155 T C 1.597 176.191 174.700 -0.176 0.000 1.035 155 T CA 1.387 63.427 62.100 -0.100 0.000 1.151 155 T CB -0.072 68.748 68.868 -0.080 0.000 0.862 155 T HN 0.456 nan 8.240 nan 0.000 0.438 156 Q N 0.867 120.583 119.800 -0.140 0.000 2.224 156 Q HA -0.035 4.306 4.340 0.001 0.000 0.203 156 Q C 2.117 177.983 176.000 -0.223 0.000 0.970 156 Q CA 1.050 56.752 55.803 -0.169 0.000 0.865 156 Q CB -0.288 28.386 28.738 -0.106 0.000 0.922 156 Q HN 0.683 nan 8.270 nan 0.000 0.445 157 E N 0.174 120.262 120.200 -0.186 0.000 2.347 157 E HA -0.040 4.311 4.350 0.001 0.000 0.196 157 E C 1.865 178.310 176.600 -0.258 0.000 1.008 157 E CA 0.079 56.374 56.400 -0.175 0.000 0.852 157 E CB 0.008 29.644 29.700 -0.106 0.000 0.783 157 E HN 0.304 nan 8.360 nan 0.000 0.505 158 L N 0.526 121.515 121.223 -0.389 0.000 2.265 158 L HA -0.144 4.197 4.340 0.001 0.000 0.215 158 L C 2.209 178.540 176.870 -0.900 0.000 1.117 158 L CA 1.008 55.513 54.840 -0.558 0.000 0.782 158 L CB -0.316 41.268 42.059 -0.792 0.000 0.914 158 L HN 0.082 nan 8.230 nan 0.000 0.441 159 R N -0.537 119.386 120.500 -0.960 0.000 2.276 159 R HA 0.031 4.371 4.340 0.001 0.000 0.196 159 R C 0.788 176.896 176.300 -0.321 0.000 0.961 159 R CA -0.096 55.446 56.100 -0.929 0.000 1.024 159 R CB 0.025 29.950 30.300 -0.624 0.000 0.940 159 R HN 0.206 nan 8.270 nan 0.000 0.480 160 E N 2.277 122.338 120.200 -0.232 0.000 2.366 160 E HA 0.015 4.366 4.350 0.001 0.000 0.266 160 E C -1.821 174.756 176.600 -0.038 0.000 1.015 160 E CA -1.964 54.369 56.400 -0.111 0.000 0.906 160 E CB 1.347 30.991 29.700 -0.093 0.000 0.979 160 E HN -0.105 nan 8.360 nan 0.000 0.443 161 P HA -0.138 nan 4.420 nan 0.000 0.215 161 P C 1.374 178.758 177.300 0.140 0.000 1.153 161 P CA 0.695 63.786 63.100 -0.015 0.000 0.853 161 P CB 0.238 31.790 31.700 -0.246 0.000 0.788 162 V N -0.658 119.275 119.914 0.031 0.000 2.358 162 V HA -0.182 3.939 4.120 0.001 0.000 0.246 162 V C 2.504 178.589 176.094 -0.014 0.000 1.047 162 V CA 1.447 63.751 62.300 0.006 0.000 1.035 162 V CB -1.150 30.666 31.823 -0.012 0.000 0.658 162 V HN 0.058 nan 8.190 nan 0.000 0.452 163 L N -0.271 120.949 121.223 -0.005 0.000 2.056 163 L HA -0.149 4.192 4.340 0.001 0.000 0.207 163 L C 2.728 179.615 176.870 0.028 0.000 1.078 163 L CA 1.751 56.586 54.840 -0.009 0.000 0.749 163 L CB -0.511 41.534 42.059 -0.024 0.000 0.901 163 L HN 0.382 nan 8.230 nan 0.000 0.433 164 S N -0.389 115.371 115.700 0.101 0.000 2.368 164 S HA -0.192 4.279 4.470 0.001 0.000 0.225 164 S C 2.122 176.764 174.600 0.070 0.000 1.030 164 S CA 1.269 59.627 58.200 0.264 0.000 0.999 164 S CB -0.074 63.409 63.200 0.472 0.000 0.844 164 S HN 0.455 nan 8.310 nan 0.000 0.459 165 A N 1.225 123.972 122.820 -0.121 0.000 1.902 165 A HA 0.140 4.461 4.320 0.001 0.000 0.217 165 A C 2.431 179.827 177.584 -0.314 0.000 1.181 165 A CA 1.922 53.650 52.037 -0.516 0.000 0.623 165 A CB -1.302 17.144 19.000 -0.923 0.000 0.818 165 A HN 0.738 nan 8.150 nan 0.000 0.443 166 A N -0.198 122.516 122.820 -0.176 0.000 1.930 166 A HA -0.019 4.302 4.320 0.001 0.000 0.217 166 A C 2.094 179.606 177.584 -0.118 0.000 1.175 166 A CA 1.394 53.358 52.037 -0.121 0.000 0.627 166 A CB -0.566 18.390 19.000 -0.074 0.000 0.815 166 A HN 0.499 nan 8.150 nan 0.000 0.443 167 I N -0.173 120.342 120.570 -0.090 0.000 2.226 167 I HA -0.271 3.900 4.170 0.001 0.000 0.245 167 I C 2.964 178.975 176.117 -0.177 0.000 1.100 167 I CA 1.035 62.285 61.300 -0.083 0.000 1.374 167 I CB -0.356 37.654 38.000 0.017 0.000 1.057 167 I HN 0.345 nan 8.210 nan 0.000 0.413 168 A N 0.452 123.014 122.820 -0.429 0.000 1.902 168 A HA -0.211 4.110 4.320 0.001 0.000 0.217 168 A C 2.397 179.776 177.584 -0.342 0.000 1.181 168 A CA 2.515 54.067 52.037 -0.808 0.000 0.623 168 A CB -1.129 17.068 19.000 -1.339 0.000 0.818 168 A HN 0.391 nan 8.150 nan 0.000 0.443 169 T N -0.345 114.052 114.554 -0.261 0.000 2.746 169 T HA -0.134 4.217 4.350 0.001 0.000 0.267 169 T C 2.064 176.669 174.700 -0.158 0.000 1.039 169 T CA 1.824 63.812 62.100 -0.188 0.000 1.142 169 T CB -0.173 68.621 68.868 -0.124 0.000 0.866 169 T HN 0.476 nan 8.240 nan 0.000 0.444 170 K N 1.374 121.698 120.400 -0.127 0.000 2.057 170 K HA 0.109 4.429 4.320 0.001 0.000 0.206 170 K C 2.207 178.761 176.600 -0.076 0.000 1.050 170 K CA 1.248 57.489 56.287 -0.077 0.000 0.935 170 K CB -0.552 31.910 32.500 -0.065 0.000 0.715 170 K HN 0.330 nan 8.250 nan 0.000 0.439 171 M N -0.495 119.024 119.600 -0.136 0.000 2.117 171 M HA -0.131 4.350 4.480 0.001 0.000 0.262 171 M C 1.907 178.018 176.300 -0.316 0.000 1.065 171 M CA 1.950 57.126 55.300 -0.207 0.000 1.114 171 M CB -0.201 32.322 32.600 -0.128 0.000 1.361 171 M HN 0.208 nan 8.290 nan 0.000 0.408 172 A N -0.123 122.521 122.820 -0.293 0.000 1.933 172 A HA -0.260 4.060 4.320 0.001 0.000 0.218 172 A C 2.014 179.489 177.584 -0.182 0.000 1.175 172 A CA 1.956 53.720 52.037 -0.454 0.000 0.628 172 A CB -0.935 17.602 19.000 -0.772 0.000 0.814 172 A HN 0.743 nan 8.150 nan 0.000 0.444 173 Q N -1.736 117.996 119.800 -0.114 0.000 2.084 173 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 173 Q C 1.876 177.904 176.000 0.047 0.000 0.978 173 Q CA 1.738 57.518 55.803 -0.038 0.000 0.844 173 Q CB -0.240 28.479 28.738 -0.031 0.000 0.898 173 Q HN 0.664 nan 8.270 nan 0.000 0.426 174 F N 0.554 120.471 119.950 -0.055 0.000 2.126 174 F HA -0.224 4.304 4.527 0.001 0.000 0.299 174 F C 1.902 177.807 175.800 0.175 0.000 1.096 174 F CA 1.967 59.994 58.000 0.044 0.000 1.255 174 F CB -0.102 38.921 39.000 0.039 0.000 0.997 174 F HN 0.255 nan 8.300 nan 0.000 0.479 175 H N -1.714 117.504 119.070 0.247 0.000 2.545 175 H HA -0.040 4.517 4.556 0.001 0.000 0.282 175 H C 2.269 177.634 175.328 0.063 0.000 1.020 175 H CA 0.227 56.371 56.048 0.159 0.000 1.243 175 H CB -0.362 29.512 29.762 0.186 0.000 1.377 175 H HN 0.413 nan 8.280 nan 0.000 0.581 176 G N 0.283 109.158 108.800 0.125 0.000 2.744 176 G HA2 -0.056 3.905 3.960 0.001 0.000 0.211 176 G HA3 -0.056 3.905 3.960 0.001 0.000 0.211 176 G C 0.627 175.512 174.900 -0.025 0.000 1.143 176 G CA -0.125 44.992 45.100 0.029 0.000 0.788 176 G HN 0.087 nan 8.290 nan 0.000 0.534 177 M N 1.247 120.807 119.600 -0.066 0.000 2.200 177 M HA 0.237 4.717 4.480 0.001 0.000 0.355 177 M C -0.007 176.192 176.300 -0.168 0.000 1.283 177 M CA -0.389 54.791 55.300 -0.199 0.000 1.124 177 M CB 0.991 33.344 32.600 -0.412 0.000 1.625 177 M HN 0.154 nan 8.290 nan 0.000 0.463 178 E N 4.108 124.209 120.200 -0.165 0.000 2.167 178 E HA 0.395 4.745 4.350 0.001 0.000 0.284 178 E C -1.235 175.203 176.600 -0.270 0.000 1.016 178 E CA -0.390 55.944 56.400 -0.110 0.000 0.817 178 E CB 0.813 30.458 29.700 -0.092 0.000 1.080 178 E HN 0.467 nan 8.360 nan 0.000 0.397 179 M N 5.014 124.446 119.600 -0.279 0.000 2.591 179 M HA 0.320 4.801 4.480 0.001 0.000 0.306 179 M C -2.330 173.639 176.300 -0.553 0.000 1.190 179 M CA -2.707 52.242 55.300 -0.585 0.000 0.889 179 M CB 1.557 33.581 32.600 -0.960 0.000 1.728 179 M HN 0.343 nan 8.290 nan 0.000 0.458 180 P HA 0.293 nan 4.420 nan 0.000 0.226 180 P C -1.204 175.764 177.300 -0.553 0.000 1.758 180 P CA 0.240 62.953 63.100 -0.645 0.000 0.896 180 P CB -0.551 30.837 31.700 -0.520 0.000 1.784 181 F N -1.523 118.461 119.950 0.057 0.000 2.631 181 F HA 0.403 4.931 4.527 0.001 0.000 0.328 181 F C 1.181 177.019 175.800 0.063 0.000 1.067 181 F CA -1.741 56.325 58.000 0.110 0.000 0.969 181 F CB 0.214 39.340 39.000 0.210 0.000 1.332 181 F HN -0.340 nan 8.300 nan 0.000 0.490 182 T N 1.547 116.279 114.554 0.296 0.000 2.908 182 T HA 0.055 4.406 4.350 0.001 0.000 0.301 182 T C 0.864 175.538 174.700 -0.043 0.000 1.019 182 T CA -0.027 62.150 62.100 0.128 0.000 1.152 182 T CB 0.208 69.226 68.868 0.251 0.000 0.966 182 T HN 0.511 nan 8.240 nan 0.000 0.540 183 K N 2.805 123.057 120.400 -0.247 0.000 2.367 183 K HA 0.100 4.421 4.320 0.001 0.000 0.194 183 K C 0.529 176.978 176.600 -0.251 0.000 1.027 183 K CA 0.046 56.033 56.287 -0.500 0.000 1.075 183 K CB 0.499 32.677 32.500 -0.536 0.000 0.845 183 K HN 0.515 nan 8.250 nan 0.000 0.529 184 E N 2.764 122.882 120.200 -0.136 0.000 2.316 184 E HA 0.073 4.423 4.350 0.001 0.000 0.275 184 E C -2.246 174.199 176.600 -0.259 0.000 1.029 184 E CA -1.432 54.915 56.400 -0.089 0.000 0.871 184 E CB 0.927 30.683 29.700 0.093 0.000 1.022 184 E HN 0.154 nan 8.360 nan 0.000 0.418 185 P HA 0.088 nan 4.420 nan 0.000 0.226 185 P C -0.043 177.172 177.300 -0.142 0.000 1.758 185 P CA 0.088 62.998 63.100 -0.317 0.000 0.896 185 P CB -0.567 30.800 31.700 -0.554 0.000 1.784 186 H N -3.778 115.344 119.070 0.087 0.000 2.547 186 H HA -0.020 4.537 4.556 0.001 0.000 0.272 186 H C 1.757 177.167 175.328 0.136 0.000 0.989 186 H CA -0.204 55.916 56.048 0.120 0.000 1.214 186 H CB -1.030 28.781 29.762 0.081 0.000 1.389 186 H HN 0.224 nan 8.280 nan 0.000 0.577 187 W N 1.341 122.557 121.300 -0.140 0.000 2.335 187 W HA -0.220 4.440 4.660 0.001 0.000 0.311 187 W C 1.909 178.385 176.519 -0.071 0.000 1.213 187 W CA 1.704 59.009 57.345 -0.067 0.000 1.274 187 W CB -0.356 28.991 29.460 -0.188 0.000 1.148 187 W HN 0.322 nan 8.180 nan 0.000 0.498 188 L N -0.169 121.102 121.223 0.081 0.000 1.973 188 L HA -0.090 4.251 4.340 0.001 0.000 0.208 188 L C 2.281 178.956 176.870 -0.326 0.000 1.073 188 L CA 2.156 56.874 54.840 -0.204 0.000 0.746 188 L CB -1.469 40.617 42.059 0.045 0.000 0.891 188 L HN 0.011 nan 8.230 nan 0.000 0.433 189 F N -0.141 119.806 119.950 -0.005 0.000 2.367 189 F HA 0.096 4.624 4.527 0.001 0.000 0.298 189 F C 2.360 178.109 175.800 -0.084 0.000 1.094 189 F CA 0.981 58.961 58.000 -0.034 0.000 1.409 189 F CB -1.038 37.972 39.000 0.017 0.000 1.064 189 F HN 0.213 nan 8.300 nan 0.000 0.528 190 G N -0.602 108.239 108.800 0.068 0.000 2.421 190 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 190 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 190 G C 1.728 176.508 174.900 -0.201 0.000 1.171 190 G CA 1.539 46.630 45.100 -0.016 0.000 0.775 190 G HN 0.268 nan 8.290 nan 0.000 0.543 191 T N 1.265 115.571 114.554 -0.413 0.000 2.777 191 T HA -0.031 4.320 4.350 0.001 0.000 0.266 191 T C 2.540 176.743 174.700 -0.829 0.000 1.040 191 T CA 1.207 62.863 62.100 -0.739 0.000 1.141 191 T CB -0.184 68.036 68.868 -1.080 0.000 0.868 191 T HN 0.167 nan 8.240 nan 0.000 0.444 192 M N 0.795 120.059 119.600 -0.561 0.000 2.175 192 M HA -0.073 4.408 4.480 0.001 0.000 0.264 192 M C 2.331 178.555 176.300 -0.127 0.000 1.063 192 M CA 1.534 56.632 55.300 -0.336 0.000 1.119 192 M CB -0.454 32.027 32.600 -0.199 0.000 1.377 192 M HN 0.300 nan 8.290 nan 0.000 0.415 193 E N 0.005 120.154 120.200 -0.084 0.000 2.077 193 E HA -0.213 4.137 4.350 0.001 0.000 0.193 193 E C 2.074 178.655 176.600 -0.031 0.000 0.989 193 E CA 1.050 57.446 56.400 -0.007 0.000 0.800 193 E CB -0.145 29.569 29.700 0.023 0.000 0.746 193 E HN 0.380 nan 8.360 nan 0.000 0.452 194 R N -0.070 120.364 120.500 -0.109 0.000 2.073 194 R HA -0.177 4.164 4.340 0.001 0.000 0.234 194 R C 2.021 178.338 176.300 0.030 0.000 1.134 194 R CA 1.357 57.412 56.100 -0.074 0.000 0.952 194 R CB -0.168 30.049 30.300 -0.138 0.000 0.850 194 R HN 0.173 nan 8.270 nan 0.000 0.433 195 Y N 0.595 120.834 120.300 -0.101 0.000 2.165 195 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 195 Y C 2.088 177.953 175.900 -0.058 0.000 1.155 195 Y CA 0.854 58.893 58.100 -0.102 0.000 1.164 195 Y CB -0.828 37.530 38.460 -0.171 0.000 0.978 195 Y HN 0.138 nan 8.280 nan 0.000 0.513 196 L N 0.415 121.715 121.223 0.128 0.000 2.046 196 L HA -0.190 4.151 4.340 0.001 0.000 0.208 196 L C 2.419 179.322 176.870 0.055 0.000 1.077 196 L CA 1.904 56.794 54.840 0.084 0.000 0.747 196 L CB -0.547 41.564 42.059 0.086 0.000 0.896 196 L HN -0.005 nan 8.230 nan 0.000 0.432 197 K N -0.402 120.026 120.400 0.047 0.000 2.057 197 K HA -0.181 4.140 4.320 0.001 0.000 0.207 197 K C 2.071 178.688 176.600 0.028 0.000 1.049 197 K CA 1.723 58.029 56.287 0.031 0.000 0.931 197 K CB -0.268 32.244 32.500 0.021 0.000 0.714 197 K HN 0.500 nan 8.250 nan 0.000 0.440 198 Q N -0.237 119.587 119.800 0.040 0.000 2.124 198 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 198 Q C 2.142 178.145 176.000 0.006 0.000 0.977 198 Q CA 1.753 57.571 55.803 0.025 0.000 0.850 198 Q CB -0.151 28.612 28.738 0.040 0.000 0.901 198 Q HN 0.342 nan 8.270 nan 0.000 0.429 199 I N 0.552 121.128 120.570 0.010 0.000 2.252 199 I HA -0.300 3.871 4.170 0.001 0.000 0.245 199 I C 2.249 178.369 176.117 0.005 0.000 1.102 199 I CA 1.239 62.538 61.300 -0.002 0.000 1.385 199 I CB -0.191 37.813 38.000 0.006 0.000 1.064 199 I HN 0.225 nan 8.210 nan 0.000 0.414 200 Q N 0.315 120.123 119.800 0.013 0.000 2.181 200 Q HA -0.219 4.121 4.340 0.001 0.000 0.205 200 Q C 1.181 177.186 176.000 0.007 0.000 0.980 200 Q CA 1.345 57.155 55.803 0.011 0.000 0.862 200 Q CB -0.037 28.710 28.738 0.015 0.000 0.905 200 Q HN 0.465 nan 8.270 nan 0.000 0.429 201 D N -0.196 120.208 120.400 0.006 0.000 2.340 201 D HA 0.064 4.705 4.640 0.001 0.000 0.220 201 D C 0.016 176.315 176.300 -0.001 0.000 1.039 201 D CA 0.200 54.201 54.000 0.003 0.000 0.866 201 D CB 0.176 40.978 40.800 0.004 0.000 0.913 201 D HN 0.189 nan 8.370 nan 0.000 0.523 202 L N 2.888 124.108 121.223 -0.004 0.000 2.490 202 L HA 0.101 4.442 4.340 0.001 0.000 0.274 202 L C -1.652 175.216 176.870 -0.003 0.000 1.201 202 L CA -1.206 53.628 54.840 -0.009 0.000 0.869 202 L CB -0.096 41.956 42.059 -0.013 0.000 1.123 202 L HN -0.120 nan 8.230 nan 0.000 0.484 203 P HA 0.203 nan 4.420 nan 0.000 0.271 203 P C -2.511 174.791 177.300 0.003 0.000 1.216 203 P CA -1.120 61.980 63.100 -0.000 0.000 0.776 203 P CB -0.120 31.580 31.700 -0.001 0.000 0.881 204 P HA 0.081 nan 4.420 nan 0.000 0.269 204 P C 0.964 178.269 177.300 0.009 0.000 1.209 204 P CA 0.109 63.213 63.100 0.007 0.000 0.776 204 P CB 0.274 31.978 31.700 0.007 0.000 0.876 205 T N -2.296 112.266 114.554 0.013 0.000 2.969 205 T HA 0.339 4.690 4.350 0.001 0.000 0.250 205 T C 1.258 175.967 174.700 0.015 0.000 1.021 205 T CA 0.568 62.677 62.100 0.015 0.000 1.003 205 T CB -0.138 68.742 68.868 0.021 0.000 1.040 205 T HN 0.587 nan 8.240 nan 0.000 0.492 206 G N 1.434 110.242 108.800 0.015 0.000 2.218 206 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 206 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 206 G C -0.073 174.837 174.900 0.016 0.000 0.994 206 G CA -0.206 44.902 45.100 0.013 0.000 0.637 206 G HN 0.593 nan 8.290 nan 0.000 0.505 207 L N 2.253 123.490 121.223 0.023 0.000 2.462 207 L HA 0.271 4.612 4.340 0.001 0.000 0.272 207 L C -0.075 176.810 176.870 0.025 0.000 1.166 207 L CA -0.901 53.956 54.840 0.028 0.000 0.880 207 L CB 0.798 42.882 42.059 0.041 0.000 1.142 207 L HN 0.087 nan 8.230 nan 0.000 0.473 208 P HA 0.049 nan 4.420 nan 0.000 0.245 208 P C 0.071 177.381 177.300 0.017 0.000 1.203 208 P CA 0.147 63.257 63.100 0.016 0.000 0.792 208 P CB 0.427 32.134 31.700 0.012 0.000 0.997 209 E N 0.394 120.610 120.200 0.026 0.000 2.418 209 E HA 0.141 4.492 4.350 0.001 0.000 0.261 209 E C 0.375 176.988 176.600 0.022 0.000 1.070 209 E CA -0.177 56.240 56.400 0.028 0.000 0.931 209 E CB -0.039 29.689 29.700 0.046 0.000 0.954 209 E HN -0.026 nan 8.360 nan 0.000 0.439 210 M N 3.265 122.872 119.600 0.011 0.000 2.261 210 M HA -0.077 4.404 4.480 0.001 0.000 0.350 210 M C 0.042 176.352 176.300 0.017 0.000 1.343 210 M CA 0.398 55.697 55.300 -0.000 0.000 1.003 210 M CB 0.202 32.785 32.600 -0.028 0.000 1.848 210 M HN 0.335 nan 8.290 nan 0.000 0.456 211 N N 4.434 123.142 118.700 0.014 0.000 2.412 211 N HA -0.035 4.706 4.740 0.001 0.000 0.258 211 N C 0.625 176.156 175.510 0.034 0.000 1.236 211 N CA 0.212 53.279 53.050 0.028 0.000 0.882 211 N CB 0.507 39.003 38.487 0.015 0.000 1.066 211 N HN 0.861 nan 8.380 nan 0.000 0.465 212 L N 3.833 125.104 121.223 0.079 0.000 2.191 212 L HA -0.179 4.161 4.340 0.001 0.000 0.212 212 L C 2.180 179.068 176.870 0.029 0.000 1.103 212 L CA 0.753 55.673 54.840 0.133 0.000 0.769 212 L CB -0.169 42.036 42.059 0.243 0.000 0.908 212 L HN 0.612 nan 8.230 nan 0.000 0.438 213 L N -0.318 120.895 121.223 -0.016 0.000 2.079 213 L HA -0.225 4.116 4.340 0.001 0.000 0.210 213 L C 2.576 179.425 176.870 -0.036 0.000 1.081 213 L CA 1.234 56.041 54.840 -0.055 0.000 0.752 213 L CB -0.380 41.666 42.059 -0.022 0.000 0.896 213 L HN 0.282 nan 8.230 nan 0.000 0.433 214 E N 0.367 120.550 120.200 -0.028 0.000 2.086 214 E HA -0.197 4.154 4.350 0.001 0.000 0.190 214 E C 2.213 178.758 176.600 -0.091 0.000 0.975 214 E CA 0.899 57.273 56.400 -0.043 0.000 0.813 214 E CB -0.138 29.541 29.700 -0.034 0.000 0.768 214 E HN 0.272 nan 8.360 nan 0.000 0.457 215 M N -0.785 118.739 119.600 -0.126 0.000 2.149 215 M HA -0.170 4.311 4.480 0.001 0.000 0.261 215 M C 0.657 176.662 176.300 -0.492 0.000 1.064 215 M CA 1.592 56.710 55.300 -0.303 0.000 1.102 215 M CB 0.013 32.406 32.600 -0.346 0.000 1.369 215 M HN 0.186 nan 8.290 nan 0.000 0.408 216 Y N -0.139 120.082 120.300 -0.133 0.000 2.507 216 Y HA 0.303 4.854 4.550 0.001 0.000 0.254 216 Y C 0.867 176.734 175.900 -0.054 0.000 1.171 216 Y CA -0.215 57.803 58.100 -0.136 0.000 1.238 216 Y CB 0.235 38.579 38.460 -0.194 0.000 1.148 216 Y HN 0.152 nan 8.280 nan 0.000 0.525 217 S N 0.864 116.577 115.700 0.022 0.000 3.550 217 S HA -0.219 4.252 4.470 0.001 0.000 0.372 217 S C 1.151 175.825 174.600 0.124 0.000 0.966 217 S CA 0.479 58.712 58.200 0.055 0.000 1.229 217 S CB -1.619 61.612 63.200 0.052 0.000 0.917 217 S HN 0.519 nan 8.310 nan 0.000 0.496 218 L N -0.038 121.222 121.223 0.061 0.000 2.156 218 L HA -0.058 4.283 4.340 0.001 0.000 0.208 218 L C 2.407 179.405 176.870 0.213 0.000 1.095 218 L CA 1.630 56.530 54.840 0.099 0.000 0.770 218 L CB -0.335 41.600 42.059 -0.206 0.000 0.914 218 L HN 0.412 nan 8.230 nan 0.000 0.439 219 K N 0.374 120.847 120.400 0.121 0.000 2.057 219 K HA -0.187 4.134 4.320 0.001 0.000 0.207 219 K C 1.612 178.278 176.600 0.111 0.000 1.049 219 K CA 1.688 58.042 56.287 0.113 0.000 0.931 219 K CB 0.089 32.630 32.500 0.068 0.000 0.714 219 K HN 0.182 nan 8.250 nan 0.000 0.440 220 D N 0.409 120.872 120.400 0.105 0.000 2.117 220 D HA -0.148 4.493 4.640 0.001 0.000 0.198 220 D C 1.803 178.176 176.300 0.122 0.000 0.982 220 D CA 1.034 55.091 54.000 0.095 0.000 0.828 220 D CB -0.126 40.726 40.800 0.087 0.000 0.967 220 D HN 0.282 nan 8.370 nan 0.000 0.464 221 E N 0.448 120.765 120.200 0.194 0.000 2.150 221 E HA -0.098 4.252 4.350 0.001 0.000 0.193 221 E C 2.005 178.634 176.600 0.048 0.000 0.985 221 E CA 0.496 57.035 56.400 0.232 0.000 0.814 221 E CB -0.248 29.709 29.700 0.428 0.000 0.752 221 E HN 0.193 nan 8.360 nan 0.000 0.466 222 M N -0.878 118.738 119.600 0.027 0.000 2.149 222 M HA -0.102 4.379 4.480 0.001 0.000 0.261 222 M C 1.964 178.241 176.300 -0.037 0.000 1.064 222 M CA 1.956 57.158 55.300 -0.164 0.000 1.102 222 M CB -0.278 32.339 32.600 0.029 0.000 1.369 222 M HN 0.278 nan 8.290 nan 0.000 0.408 223 G N -0.068 108.728 108.800 -0.006 0.000 2.403 223 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 223 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 223 G C 1.205 176.079 174.900 -0.043 0.000 1.154 223 G CA 0.665 45.742 45.100 -0.038 0.000 0.784 223 G HN 0.420 nan 8.290 nan 0.000 0.538 224 N N 0.335 119.038 118.700 0.005 0.000 2.142 224 N HA -0.075 4.666 4.740 0.001 0.000 0.186 224 N C 2.036 177.549 175.510 0.004 0.000 1.023 224 N CA 0.781 53.847 53.050 0.026 0.000 0.852 224 N CB -0.402 38.143 38.487 0.097 0.000 0.998 224 N HN 0.271 nan 8.380 nan 0.000 0.424 225 L N 1.713 122.936 121.223 0.000 0.000 2.056 225 L HA -0.020 4.320 4.340 0.001 0.000 0.207 225 L C 2.245 179.116 176.870 0.000 0.000 1.078 225 L CA 1.449 56.300 54.840 0.018 0.000 0.749 225 L CB -0.368 41.653 42.059 -0.065 0.000 0.901 225 L HN 0.004 nan 8.230 nan 0.000 0.433 226 R N -0.822 119.613 120.500 -0.109 0.000 2.091 226 R HA -0.174 4.167 4.340 0.001 0.000 0.238 226 R C 2.359 178.482 176.300 -0.295 0.000 1.136 226 R CA 1.804 57.605 56.100 -0.498 0.000 0.959 226 R CB -0.212 29.655 30.300 -0.720 0.000 0.856 226 R HN 0.241 nan 8.270 nan 0.000 0.437 227 K N 0.626 120.919 120.400 -0.178 0.000 2.057 227 K HA -0.104 4.217 4.320 0.001 0.000 0.206 227 K C 2.009 178.546 176.600 -0.104 0.000 1.050 227 K CA 1.102 57.316 56.287 -0.122 0.000 0.935 227 K CB -0.752 31.702 32.500 -0.076 0.000 0.715 227 K HN 0.179 nan 8.250 nan 0.000 0.439 228 L N 0.756 121.922 121.223 -0.094 0.000 2.017 228 L HA -0.029 4.312 4.340 0.001 0.000 0.208 228 L C 2.062 178.845 176.870 -0.145 0.000 1.073 228 L CA 1.778 56.560 54.840 -0.096 0.000 0.745 228 L CB -0.391 41.618 42.059 -0.083 0.000 0.894 228 L HN 0.178 nan 8.230 nan 0.000 0.432 229 L N -0.997 120.105 121.223 -0.203 0.000 2.156 229 L HA -0.121 4.220 4.340 0.001 0.000 0.208 229 L C 2.417 179.178 176.870 -0.182 0.000 1.095 229 L CA 0.943 55.590 54.840 -0.322 0.000 0.770 229 L CB -0.587 41.200 42.059 -0.452 0.000 0.914 229 L HN 0.341 nan 8.230 nan 0.000 0.439 230 E N 0.105 120.213 120.200 -0.153 0.000 2.204 230 E HA -0.178 4.173 4.350 0.001 0.000 0.195 230 E C 2.034 178.603 176.600 -0.052 0.000 0.990 230 E CA 1.420 57.762 56.400 -0.097 0.000 0.821 230 E CB 0.032 29.666 29.700 -0.110 0.000 0.750 230 E HN 0.467 nan 8.360 nan 0.000 0.477 231 S N -0.473 115.192 115.700 -0.057 0.000 2.593 231 S HA 0.031 4.502 4.470 0.001 0.000 0.217 231 S C 0.579 175.173 174.600 -0.010 0.000 0.966 231 S CA -0.183 58.000 58.200 -0.029 0.000 0.914 231 S CB 0.451 63.631 63.200 -0.033 0.000 0.776 231 S HN -0.119 nan 8.310 nan 0.000 0.523 232 T N 4.566 119.117 114.554 -0.006 0.000 2.977 232 T HA 0.448 4.799 4.350 0.001 0.000 0.346 232 T C -3.014 171.751 174.700 0.108 0.000 1.140 232 T CA -1.382 60.744 62.100 0.043 0.000 1.040 232 T CB 1.367 70.246 68.868 0.018 0.000 1.046 232 T HN 0.094 nan 8.240 nan 0.000 0.494 233 P HA 0.284 nan 4.420 nan 0.000 0.265 233 P C -0.502 176.866 177.300 0.113 0.000 1.193 233 P CA -0.029 63.129 63.100 0.096 0.000 0.765 233 P CB 0.573 32.316 31.700 0.072 0.000 0.823 234 S N 3.273 119.041 115.700 0.112 0.000 2.649 234 S HA 0.472 4.943 4.470 0.001 0.000 0.274 234 S C -2.898 171.778 174.600 0.128 0.000 1.176 234 S CA -1.621 56.615 58.200 0.060 0.000 0.988 234 S CB 0.825 63.930 63.200 -0.157 0.000 1.071 234 S HN 0.162 nan 8.310 nan 0.000 0.478 235 P HA 0.128 nan 4.420 nan 0.000 0.269 235 P C -0.608 176.711 177.300 0.031 0.000 1.209 235 P CA -0.262 62.880 63.100 0.069 0.000 0.776 235 P CB 0.455 32.191 31.700 0.060 0.000 0.876 236 V N 4.017 123.936 119.914 0.008 0.000 2.432 236 V HA 0.273 4.394 4.120 0.001 0.000 0.271 236 V C 0.878 176.990 176.094 0.031 0.000 1.046 236 V CA -0.082 62.178 62.300 -0.067 0.000 0.945 236 V CB 0.851 32.608 31.823 -0.111 0.000 0.992 236 V HN 0.515 nan 8.190 nan 0.000 0.471 237 V N 2.376 122.277 119.914 -0.021 0.000 3.160 237 V HA 0.636 4.757 4.120 0.001 0.000 0.310 237 V C -0.705 175.293 176.094 -0.161 0.000 1.181 237 V CA -1.188 61.112 62.300 0.000 0.000 1.047 237 V CB 2.030 33.764 31.823 -0.149 0.000 1.068 237 V HN 0.502 nan 8.190 nan 0.000 0.441 238 F N 2.370 122.050 119.950 -0.449 0.000 2.487 238 F HA 0.562 5.090 4.527 0.001 0.000 0.364 238 F C 0.281 176.014 175.800 -0.113 0.000 1.126 238 F CA -0.355 57.259 58.000 -0.643 0.000 1.135 238 F CB -0.370 38.178 39.000 -0.755 0.000 1.127 238 F HN 0.689 nan 8.300 nan 0.000 0.559 239 C N 6.390 125.282 119.300 -0.680 0.000 2.366 239 C HA 0.190 4.650 4.460 0.001 0.000 0.345 239 C C 1.854 176.610 174.990 -0.390 0.000 1.209 239 C CA -0.562 58.259 59.018 -0.328 0.000 2.050 239 C CB 1.048 28.565 27.740 -0.372 0.000 2.359 239 C HN 0.888 nan 8.230 nan 0.000 0.527 240 H N 2.189 121.071 119.070 -0.313 0.000 2.333 240 H HA -0.054 4.503 4.556 0.001 0.000 0.302 240 H C 0.889 176.102 175.328 -0.192 0.000 1.075 240 H CA 2.259 58.059 56.048 -0.413 0.000 1.348 240 H CB 0.217 29.569 29.762 -0.682 0.000 1.393 240 H HN 0.821 nan 8.280 nan 0.000 0.509 241 N N 0.361 119.101 118.700 0.066 0.000 2.984 241 N HA -0.192 4.549 4.740 0.001 0.000 0.227 241 N C -0.699 175.026 175.510 0.359 0.000 0.903 241 N CA 1.369 54.491 53.050 0.121 0.000 0.995 241 N CB -1.410 36.886 38.487 -0.319 0.000 1.065 241 N HN 0.532 nan 8.380 nan 0.000 0.585 242 D N 0.309 121.005 120.400 0.494 0.000 3.256 242 D HA 0.263 4.904 4.640 0.001 0.000 0.332 242 D C -0.483 175.910 176.300 0.154 0.000 1.327 242 D CA -0.247 53.955 54.000 0.337 0.000 0.735 242 D CB -0.275 40.734 40.800 0.349 0.000 1.280 242 D HN 0.226 nan 8.370 nan 0.000 0.572 243 I N 2.681 123.247 120.570 -0.007 0.000 2.204 243 I HA 0.097 4.268 4.170 0.001 0.000 0.291 243 I C 0.640 176.809 176.117 0.087 0.000 1.153 243 I CA -0.145 61.049 61.300 -0.177 0.000 1.546 243 I CB -0.282 37.555 38.000 -0.271 0.000 1.490 243 I HN 0.167 nan 8.210 nan 0.000 0.697 244 Q N 2.967 122.789 119.800 0.037 0.000 2.193 244 Q HA 0.249 4.590 4.340 0.001 0.000 0.246 244 Q C 1.159 177.203 176.000 0.073 0.000 0.959 244 Q CA -0.818 55.038 55.803 0.087 0.000 0.904 244 Q CB 0.970 29.739 28.738 0.052 0.000 1.238 244 Q HN 0.357 nan 8.270 nan 0.000 0.469 245 E N 1.362 121.616 120.200 0.090 0.000 2.130 245 E HA -0.233 4.118 4.350 0.001 0.000 0.196 245 E C 1.466 178.087 176.600 0.036 0.000 0.998 245 E CA 1.843 58.276 56.400 0.054 0.000 0.806 245 E CB -0.869 28.850 29.700 0.031 0.000 0.738 245 E HN 0.899 nan 8.360 nan 0.000 0.459 246 G N 0.989 109.818 108.800 0.048 0.000 2.509 246 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 246 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 246 G C 1.261 176.164 174.900 0.005 0.000 1.124 246 G CA 0.455 45.572 45.100 0.029 0.000 0.776 246 G HN 0.188 nan 8.290 nan 0.000 0.547 247 N N -0.013 118.683 118.700 -0.007 0.000 2.203 247 N HA 0.206 4.946 4.740 0.001 0.000 0.207 247 N C -0.180 175.299 175.510 -0.052 0.000 1.130 247 N CA -0.009 53.026 53.050 -0.024 0.000 0.861 247 N CB 0.881 39.366 38.487 -0.002 0.000 1.005 247 N HN 0.255 nan 8.380 nan 0.000 0.507 248 I N 1.693 122.241 120.570 -0.037 0.000 2.354 248 I HA 0.266 4.436 4.170 0.001 0.000 0.286 248 I C -0.419 175.686 176.117 -0.021 0.000 1.007 248 I CA -0.474 60.802 61.300 -0.040 0.000 1.167 248 I CB 1.426 39.405 38.000 -0.034 0.000 1.320 248 I HN -0.303 nan 8.210 nan 0.000 0.458 249 L N 6.610 127.821 121.223 -0.020 0.000 2.275 249 L HA 0.388 4.728 4.340 0.001 0.000 0.288 249 L C -0.368 176.490 176.870 -0.020 0.000 1.046 249 L CA -0.785 54.044 54.840 -0.018 0.000 0.805 249 L CB 1.482 43.526 42.059 -0.025 0.000 1.193 249 L HN 0.445 nan 8.230 nan 0.000 0.426 250 L N 5.443 126.656 121.223 -0.017 0.000 2.283 250 L HA 0.335 4.676 4.340 0.001 0.000 0.287 250 L C -0.184 176.675 176.870 -0.019 0.000 1.073 250 L CA 0.129 54.959 54.840 -0.017 0.000 0.822 250 L CB 0.489 42.540 42.059 -0.014 0.000 1.186 250 L HN 0.401 nan 8.230 nan 0.000 0.436 251 L N 4.646 125.857 121.223 -0.021 0.000 2.416 251 L HA 0.167 4.508 4.340 0.001 0.000 0.272 251 L C 1.367 178.228 176.870 -0.015 0.000 1.161 251 L CA -0.095 54.730 54.840 -0.024 0.000 0.845 251 L CB 0.809 42.856 42.059 -0.021 0.000 1.119 251 L HN 0.741 nan 8.230 nan 0.000 0.464 252 S N 0.798 116.490 115.700 -0.013 0.000 2.470 252 S HA -0.012 4.459 4.470 0.001 0.000 0.225 252 S C 0.434 175.035 174.600 0.002 0.000 1.006 252 S CA 0.668 58.869 58.200 0.001 0.000 0.934 252 S CB -0.022 63.185 63.200 0.013 0.000 0.778 252 S HN 0.636 nan 8.310 nan 0.000 0.517 253 E N 1.987 122.186 120.200 -0.002 0.000 3.786 253 E HA 0.226 4.577 4.350 0.001 0.000 0.215 253 E C -2.467 174.133 176.600 -0.001 0.000 1.188 253 E CA -1.296 55.106 56.400 0.003 0.000 1.248 253 E CB 0.539 30.244 29.700 0.009 0.000 1.260 253 E HN 0.336 nan 8.360 nan 0.000 0.426 259 S N 1.579 117.267 115.700 -0.019 0.000 2.520 259 S HA 0.391 4.862 4.470 0.001 0.000 0.219 259 S C 0.618 175.207 174.600 -0.019 0.000 1.028 259 S CA -0.186 58.003 58.200 -0.018 0.000 0.921 259 S CB 0.514 63.701 63.200 -0.021 0.000 0.844 259 S HN 0.353 nan 8.310 nan 0.000 0.495 260 L N 1.263 122.474 121.223 -0.019 0.000 2.333 260 L HA 0.696 5.036 4.340 0.001 0.000 0.263 260 L C -0.759 176.108 176.870 -0.006 0.000 1.014 260 L CA -0.768 54.061 54.840 -0.018 0.000 0.820 260 L CB 2.200 44.243 42.059 -0.027 0.000 1.352 260 L HN 0.194 nan 8.230 nan 0.000 0.421 261 M N 2.372 121.972 119.600 0.001 0.000 2.326 261 M HA 0.518 4.998 4.480 0.001 0.000 0.292 261 M C -1.709 174.616 176.300 0.042 0.000 1.081 261 M CA -0.524 54.795 55.300 0.032 0.000 0.919 261 M CB 2.134 34.753 32.600 0.032 0.000 1.634 261 M HN 0.455 nan 8.290 nan 0.000 0.451 262 L N 4.967 126.251 121.223 0.100 0.000 2.375 262 L HA 0.704 5.045 4.340 0.001 0.000 0.271 262 L C -0.137 176.840 176.870 0.178 0.000 1.107 262 L CA -0.798 54.105 54.840 0.106 0.000 0.806 262 L CB 1.123 43.248 42.059 0.110 0.000 1.146 262 L HN 0.622 nan 8.230 nan 0.000 0.447 263 V N -1.905 118.016 119.914 0.012 0.000 3.156 263 V HA 0.640 4.761 4.120 0.001 0.000 0.311 263 V C -0.744 175.116 176.094 -0.389 0.000 1.208 263 V CA -0.836 61.291 62.300 -0.288 0.000 1.063 263 V CB 1.750 33.490 31.823 -0.138 0.000 1.098 263 V HN 0.818 nan 8.190 nan 0.000 0.452 264 D N 0.008 120.001 120.400 -0.678 0.000 3.916 264 D HA -0.164 4.477 4.640 0.001 0.000 0.250 264 D C -0.749 175.302 176.300 -0.415 0.000 1.058 264 D CA 0.521 54.295 54.000 -0.377 0.000 1.130 264 D CB -1.073 39.685 40.800 -0.070 0.000 0.913 264 D HN 0.657 nan 8.370 nan 0.000 0.418 265 F N 1.641 121.598 119.950 0.012 0.000 2.668 265 F HA 0.238 4.766 4.527 0.001 0.000 0.297 265 F C 2.078 177.814 175.800 -0.106 0.000 1.124 265 F CA 0.003 57.944 58.000 -0.099 0.000 1.353 265 F CB -0.085 38.973 39.000 0.097 0.000 0.992 265 F HN 0.372 nan 8.300 nan 0.000 0.524 266 E N 0.276 120.433 120.200 -0.072 0.000 2.130 266 E HA -0.251 4.099 4.350 0.001 0.000 0.196 266 E C 0.903 177.325 176.600 -0.296 0.000 0.998 266 E CA 1.904 58.145 56.400 -0.265 0.000 0.806 266 E CB -0.097 29.265 29.700 -0.564 0.000 0.738 266 E HN 0.532 nan 8.360 nan 0.000 0.459 267 Y N 0.101 120.452 120.300 0.086 0.000 2.458 267 Y HA 0.294 4.845 4.550 0.001 0.000 0.256 267 Y C 0.555 176.320 175.900 -0.226 0.000 1.159 267 Y CA -0.364 57.807 58.100 0.118 0.000 1.261 267 Y CB 0.616 39.235 38.460 0.265 0.000 1.119 267 Y HN -0.167 nan 8.280 nan 0.000 0.524 268 S N 1.210 116.816 115.700 -0.157 0.000 2.562 268 S HA 0.448 4.919 4.470 0.001 0.000 0.281 268 S C 0.301 174.581 174.600 -0.534 0.000 1.333 268 S CA -0.124 57.822 58.200 -0.423 0.000 1.052 268 S CB 0.715 63.770 63.200 -0.241 0.000 0.884 268 S HN 0.414 nan 8.310 nan 0.000 0.506 269 S N 1.399 116.590 115.700 -0.850 0.000 2.611 269 S HA 0.410 4.880 4.470 0.001 0.000 0.270 269 S C -1.552 172.698 174.600 -0.582 0.000 1.131 269 S CA -1.034 56.821 58.200 -0.575 0.000 0.826 269 S CB 0.003 62.737 63.200 -0.777 0.000 1.095 269 S HN 0.468 nan 8.310 nan 0.000 0.461 270 Y N 2.010 122.220 120.300 -0.150 0.000 2.544 270 Y HA 0.552 5.103 4.550 0.001 0.000 0.330 270 Y C 0.939 176.631 175.900 -0.348 0.000 1.136 270 Y CA 1.276 59.278 58.100 -0.164 0.000 1.417 270 Y CB 0.531 38.961 38.460 -0.050 0.000 1.229 270 Y HN 0.923 nan 8.280 nan 0.000 0.532 271 N N 0.836 119.368 118.700 -0.279 0.000 3.116 271 N HA 0.245 4.986 4.740 0.001 0.000 0.244 271 N C -2.013 173.253 175.510 -0.407 0.000 1.485 271 N CA -1.028 51.779 53.050 -0.405 0.000 0.884 271 N CB 0.586 38.793 38.487 -0.467 0.000 1.415 271 N HN 0.243 nan 8.380 nan 0.000 0.524 272 Y N 1.738 121.938 120.300 -0.168 0.000 2.465 272 Y HA 0.155 4.705 4.550 0.001 0.000 0.331 272 Y C 1.921 177.633 175.900 -0.313 0.000 1.102 272 Y CA 0.092 58.017 58.100 -0.292 0.000 1.358 272 Y CB 0.620 38.731 38.460 -0.581 0.000 1.213 272 Y HN 0.504 nan 8.280 nan 0.000 0.525 273 R N 1.039 121.438 120.500 -0.168 0.000 2.127 273 R HA -0.140 4.200 4.340 0.001 0.000 0.238 273 R C 1.959 178.168 176.300 -0.153 0.000 1.134 273 R CA 1.520 57.496 56.100 -0.206 0.000 0.975 273 R CB -0.935 29.288 30.300 -0.128 0.000 0.865 273 R HN 0.869 nan 8.270 nan 0.000 0.447 274 G N 0.573 109.229 108.800 -0.239 0.000 2.432 274 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 274 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 274 G C 1.202 176.057 174.900 -0.075 0.000 1.135 274 G CA 0.579 45.562 45.100 -0.195 0.000 0.767 274 G HN 0.408 nan 8.290 nan 0.000 0.550 275 F N 1.424 121.267 119.950 -0.177 0.000 2.134 275 F HA -0.037 4.491 4.527 0.001 0.000 0.299 275 F C 2.242 177.999 175.800 -0.072 0.000 1.097 275 F CA 1.793 59.783 58.000 -0.016 0.000 1.264 275 F CB -0.006 39.016 39.000 0.037 0.000 1.001 275 F HN 0.099 nan 8.300 nan 0.000 0.479 276 D N 0.464 120.891 120.400 0.044 0.000 2.117 276 D HA -0.163 4.478 4.640 0.001 0.000 0.197 276 D C 2.313 178.513 176.300 -0.167 0.000 0.987 276 D CA 1.628 55.632 54.000 0.006 0.000 0.829 276 D CB -0.239 40.685 40.800 0.208 0.000 0.961 276 D HN 0.377 nan 8.370 nan 0.000 0.460 277 I N 0.076 120.496 120.570 -0.250 0.000 2.202 277 I HA -0.122 4.049 4.170 0.001 0.000 0.242 277 I C 2.525 178.138 176.117 -0.840 0.000 1.091 277 I CA 1.243 62.200 61.300 -0.571 0.000 1.368 277 I CB -0.530 37.103 38.000 -0.612 0.000 1.058 277 I HN 0.028 nan 8.210 nan 0.000 0.410 278 G N 0.684 109.142 108.800 -0.569 0.000 2.422 278 G HA2 -0.328 3.633 3.960 0.001 0.000 0.218 278 G HA3 -0.328 3.633 3.960 0.001 0.000 0.218 278 G C 1.384 176.057 174.900 -0.378 0.000 1.146 278 G CA 1.237 46.079 45.100 -0.430 0.000 0.769 278 G HN 0.371 nan 8.290 nan 0.000 0.547 279 N N 0.087 118.503 118.700 -0.473 0.000 2.120 279 N HA -0.174 4.567 4.740 0.001 0.000 0.188 279 N C 1.969 177.376 175.510 -0.172 0.000 1.024 279 N CA 1.740 54.566 53.050 -0.374 0.000 0.852 279 N CB -0.414 37.755 38.487 -0.530 0.000 1.003 279 N HN 0.464 nan 8.380 nan 0.000 0.424 280 H N -0.802 118.100 119.070 -0.280 0.000 2.352 280 H HA -0.083 4.474 4.556 0.001 0.000 0.299 280 H C 1.379 176.676 175.328 -0.052 0.000 1.097 280 H CA 1.932 57.889 56.048 -0.152 0.000 1.311 280 H CB -0.417 29.210 29.762 -0.224 0.000 1.377 280 H HN 0.191 nan 8.280 nan 0.000 0.504 281 F N 0.126 119.716 119.950 -0.599 0.000 2.134 281 F HA -0.187 4.340 4.527 0.001 0.000 0.299 281 F C 2.919 178.296 175.800 -0.705 0.000 1.097 281 F CA 0.827 58.201 58.000 -1.043 0.000 1.264 281 F CB -1.422 36.938 39.000 -1.066 0.000 1.001 281 F HN 0.306 nan 8.300 nan 0.000 0.479 282 C N 0.087 119.343 119.300 -0.073 0.000 2.403 282 C HA -0.169 4.292 4.460 0.001 0.000 0.277 282 C C 2.578 177.686 174.990 0.195 0.000 1.248 282 C CA 0.781 59.885 59.018 0.144 0.000 1.762 282 C CB -0.878 26.907 27.740 0.075 0.000 2.014 282 C HN 0.381 nan 8.230 nan 0.000 0.486 283 E N -0.482 119.788 120.200 0.117 0.000 2.338 283 E HA -0.153 4.198 4.350 0.001 0.000 0.197 283 E C 1.648 178.358 176.600 0.183 0.000 1.007 283 E CA 0.815 57.324 56.400 0.182 0.000 0.849 283 E CB -0.227 29.537 29.700 0.107 0.000 0.774 283 E HN 0.805 nan 8.360 nan 0.000 0.506 284 W N 0.334 121.513 121.300 -0.202 0.000 2.421 284 W HA -0.092 4.568 4.660 0.001 0.000 0.270 284 W C 2.056 178.472 176.519 -0.172 0.000 1.233 284 W CA 0.362 57.578 57.345 -0.215 0.000 1.226 284 W CB -0.662 28.613 29.460 -0.308 0.000 1.121 284 W HN -0.106 nan 8.180 nan 0.000 0.579 285 V N -1.798 118.143 119.914 0.046 0.000 2.878 285 V HA -0.081 4.040 4.120 0.001 0.000 0.250 285 V C -0.196 175.690 176.094 -0.346 0.000 1.075 285 V CA 0.899 63.071 62.300 -0.213 0.000 1.096 285 V CB -0.717 30.848 31.823 -0.430 0.000 0.724 285 V HN -0.134 nan 8.190 nan 0.000 0.467 286 Y N -0.027 120.259 120.300 -0.023 0.000 2.364 286 Y HA 0.595 5.146 4.550 0.001 0.000 0.340 286 Y C -0.266 175.374 175.900 -0.433 0.000 0.975 286 Y CA -1.513 56.490 58.100 -0.163 0.000 1.089 286 Y CB 1.307 39.669 38.460 -0.163 0.000 1.192 286 Y HN -0.072 nan 8.280 nan 0.000 0.454 287 D N 2.310 122.590 120.400 -0.199 0.000 2.425 287 D HA 0.178 4.818 4.640 0.001 0.000 0.240 287 D C -0.786 175.431 176.300 -0.137 0.000 1.080 287 D CA -0.481 53.402 54.000 -0.195 0.000 0.836 287 D CB 0.772 41.549 40.800 -0.038 0.000 1.125 287 D HN 0.473 nan 8.370 nan 0.000 0.525 288 Y N 1.384 121.812 120.300 0.213 0.000 2.532 288 Y HA 0.094 4.645 4.550 0.001 0.000 0.283 288 Y C 2.026 178.056 175.900 0.217 0.000 1.181 288 Y CA 0.012 58.254 58.100 0.237 0.000 1.256 288 Y CB 0.301 38.802 38.460 0.068 0.000 1.112 288 Y HN 0.363 nan 8.280 nan 0.000 0.521 289 T N -4.887 109.829 114.554 0.269 0.000 3.092 289 T HA 0.094 4.445 4.350 0.001 0.000 0.258 289 T C 0.232 175.072 174.700 0.233 0.000 1.031 289 T CA -0.249 61.979 62.100 0.213 0.000 0.925 289 T CB -0.642 68.307 68.868 0.135 0.000 1.036 289 T HN 0.199 nan 8.240 nan 0.000 0.544 290 H N 1.680 120.848 119.070 0.163 0.000 3.001 290 H HA 0.225 4.782 4.556 0.001 0.000 0.334 290 H C 0.967 176.422 175.328 0.212 0.000 1.034 290 H CA 0.766 56.884 56.048 0.116 0.000 1.420 290 H CB 0.934 30.713 29.762 0.029 0.000 1.405 290 H HN 0.074 nan 8.280 nan 0.000 0.593 291 E N 1.975 122.027 120.200 -0.246 0.000 2.479 291 E HA 0.064 4.415 4.350 0.001 0.000 0.193 291 E C -0.026 176.618 176.600 0.073 0.000 1.049 291 E CA 0.554 56.964 56.400 0.016 0.000 0.870 291 E CB 0.076 29.759 29.700 -0.028 0.000 0.944 291 E HN 0.764 nan 8.360 nan 0.000 0.492 292 E N -0.822 119.203 120.200 -0.293 0.000 2.277 292 E HA 0.309 4.659 4.350 0.001 0.000 0.266 292 E C -0.393 175.709 176.600 -0.831 0.000 0.901 292 E CA -1.186 54.996 56.400 -0.364 0.000 0.782 292 E CB 0.854 30.413 29.700 -0.235 0.000 1.228 292 E HN 0.452 nan 8.360 nan 0.000 0.424 293 W N 3.716 124.247 121.300 -1.282 0.000 2.409 293 W HA 0.079 4.740 4.660 0.001 0.000 0.338 293 W C -1.845 174.323 176.519 -0.585 0.000 1.273 293 W CA -1.136 55.503 57.345 -1.177 0.000 1.299 293 W CB 0.617 29.714 29.460 -0.606 0.000 1.192 293 W HN 0.557 nan 8.180 nan 0.000 0.565 294 P HA 0.043 nan 4.420 nan 0.000 0.261 294 P C -0.121 176.484 177.300 -1.159 0.000 1.352 294 P CA 0.110 62.118 63.100 -1.821 0.000 0.891 294 P CB -0.135 30.731 31.700 -1.390 0.000 1.383 295 F N -2.672 117.003 119.950 -0.459 0.000 2.795 295 F HA -0.217 4.311 4.527 0.001 0.000 0.297 295 F C 0.195 176.062 175.800 0.111 0.000 0.699 295 F CA 0.544 58.478 58.000 -0.111 0.000 1.384 295 F CB -2.951 36.042 39.000 -0.012 0.000 1.672 295 F HN 0.188 nan 8.300 nan 0.000 0.345 296 Y N -1.396 118.894 120.300 -0.017 0.000 2.609 296 Y HA 0.827 5.378 4.550 0.001 0.000 0.342 296 Y C -0.744 175.100 175.900 -0.093 0.000 1.058 296 Y CA -2.185 55.990 58.100 0.126 0.000 1.055 296 Y CB 1.816 40.451 38.460 0.292 0.000 1.292 296 Y HN -0.051 nan 8.280 nan 0.000 0.476 297 K N 1.851 122.189 120.400 -0.103 0.000 2.443 297 K HA 0.829 5.149 4.320 0.001 0.000 0.252 297 K C -1.685 174.950 176.600 0.059 0.000 0.933 297 K CA -0.585 55.520 56.287 -0.302 0.000 0.792 297 K CB 1.979 34.151 32.500 -0.548 0.000 1.185 297 K HN 1.040 nan 8.250 nan 0.000 0.425 298 A N 4.400 127.268 122.820 0.081 0.000 2.292 298 A HA 0.638 4.959 4.320 0.001 0.000 0.319 298 A C -0.787 176.764 177.584 -0.055 0.000 1.206 298 A CA -0.685 51.343 52.037 -0.014 0.000 0.835 298 A CB 0.443 19.554 19.000 0.185 0.000 1.164 298 A HN 0.751 nan 8.150 nan 0.000 0.505 299 R N 3.641 124.065 120.500 -0.128 0.000 2.402 299 R HA 0.263 4.604 4.340 0.001 0.000 0.290 299 R C -2.124 174.112 176.300 -0.108 0.000 1.321 299 R CA -1.630 54.422 56.100 -0.080 0.000 1.283 299 R CB 1.463 31.720 30.300 -0.071 0.000 1.111 299 R HN 0.520 nan 8.270 nan 0.000 0.578 300 P HA -0.181 nan 4.420 nan 0.000 0.219 300 P C 1.193 178.429 177.300 -0.107 0.000 1.146 300 P CA 1.393 64.377 63.100 -0.194 0.000 0.808 300 P CB 0.172 31.859 31.700 -0.022 0.000 0.779 301 T N -4.505 110.025 114.554 -0.040 0.000 3.113 301 T HA -0.037 4.314 4.350 0.001 0.000 0.263 301 T C 1.158 175.864 174.700 0.011 0.000 1.143 301 T CA 0.705 62.798 62.100 -0.012 0.000 1.090 301 T CB -0.734 68.132 68.868 -0.004 0.000 0.922 301 T HN -0.046 nan 8.240 nan 0.000 0.521 302 D N 0.021 120.424 120.400 0.006 0.000 2.340 302 D HA 0.124 4.765 4.640 0.001 0.000 0.220 302 D C 0.144 176.520 176.300 0.127 0.000 1.039 302 D CA -0.144 53.891 54.000 0.059 0.000 0.866 302 D CB -0.354 40.462 40.800 0.026 0.000 0.913 302 D HN 0.527 nan 8.370 nan 0.000 0.523 303 Y N 2.799 123.043 120.300 -0.092 0.000 2.702 303 Y HA 0.036 4.586 4.550 0.001 0.000 0.336 303 Y C -1.886 173.852 175.900 -0.269 0.000 1.235 303 Y CA -1.472 56.506 58.100 -0.203 0.000 1.492 303 Y CB 0.391 38.699 38.460 -0.254 0.000 1.308 303 Y HN -0.069 nan 8.280 nan 0.000 0.589 304 P HA -0.002 nan 4.420 nan 0.000 0.268 304 P C -0.456 176.574 177.300 -0.451 0.000 1.204 304 P CA -0.127 62.407 63.100 -0.944 0.000 0.768 304 P CB 0.526 31.012 31.700 -2.024 0.000 0.842 305 T N 0.210 114.631 114.554 -0.222 0.000 2.701 305 T HA -0.003 4.347 4.350 0.001 0.000 0.303 305 T C 1.562 176.175 174.700 -0.145 0.000 1.030 305 T CA -0.317 61.715 62.100 -0.112 0.000 1.010 305 T CB 0.227 69.067 68.868 -0.048 0.000 1.007 305 T HN 0.303 nan 8.240 nan 0.000 0.532 306 Q N 0.795 120.552 119.800 -0.071 0.000 2.077 306 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 306 Q C 2.243 178.223 176.000 -0.033 0.000 0.989 306 Q CA 2.228 58.003 55.803 -0.047 0.000 0.853 306 Q CB -0.563 28.168 28.738 -0.011 0.000 0.907 306 Q HN 0.865 nan 8.270 nan 0.000 0.418 307 E N 0.614 120.804 120.200 -0.017 0.000 2.077 307 E HA -0.168 4.183 4.350 0.001 0.000 0.193 307 E C 2.122 178.748 176.600 0.044 0.000 0.989 307 E CA 1.079 57.492 56.400 0.021 0.000 0.800 307 E CB -0.168 29.542 29.700 0.017 0.000 0.746 307 E HN 0.403 nan 8.360 nan 0.000 0.452 308 Q N 0.396 120.188 119.800 -0.013 0.000 2.119 308 Q HA -0.156 4.185 4.340 0.001 0.000 0.201 308 Q C 2.261 178.223 176.000 -0.064 0.000 0.972 308 Q CA 1.240 57.055 55.803 0.020 0.000 0.847 308 Q CB -0.047 28.684 28.738 -0.012 0.000 0.903 308 Q HN 0.375 nan 8.270 nan 0.000 0.433 309 Q N 0.245 119.870 119.800 -0.291 0.000 2.084 309 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 309 Q C 2.153 178.223 176.000 0.117 0.000 0.978 309 Q CA 1.019 56.634 55.803 -0.313 0.000 0.844 309 Q CB -0.071 28.463 28.738 -0.340 0.000 0.898 309 Q HN 0.396 nan 8.270 nan 0.000 0.426 310 L N -0.387 120.904 121.223 0.113 0.000 2.093 310 L HA -0.207 4.134 4.340 0.001 0.000 0.208 310 L C 2.482 179.497 176.870 0.241 0.000 1.085 310 L CA 1.209 56.149 54.840 0.167 0.000 0.755 310 L CB -0.440 41.689 42.059 0.116 0.000 0.904 310 L HN 0.326 nan 8.230 nan 0.000 0.435 311 H N -0.220 118.958 119.070 0.179 0.000 2.319 311 H HA -0.290 4.267 4.556 0.001 0.000 0.299 311 H C 2.027 177.574 175.328 0.364 0.000 1.092 311 H CA 2.135 58.332 56.048 0.249 0.000 1.302 311 H CB -0.302 29.586 29.762 0.210 0.000 1.373 311 H HN 0.264 nan 8.280 nan 0.000 0.497 312 F N 0.273 120.325 119.950 0.170 0.000 2.102 312 F HA -0.138 4.390 4.527 0.001 0.000 0.298 312 F C 2.321 178.238 175.800 0.196 0.000 1.105 312 F CA 1.714 59.822 58.000 0.179 0.000 1.239 312 F CB -0.360 38.870 39.000 0.384 0.000 0.991 312 F HN 0.196 nan 8.300 nan 0.000 0.474 313 I N 0.122 120.974 120.570 0.470 0.000 2.226 313 I HA -0.315 3.855 4.170 0.001 0.000 0.245 313 I C 2.538 178.766 176.117 0.185 0.000 1.100 313 I CA 1.295 62.794 61.300 0.332 0.000 1.374 313 I CB -0.440 37.723 38.000 0.272 0.000 1.057 313 I HN 0.107 nan 8.210 nan 0.000 0.413 314 R N -0.354 120.207 120.500 0.103 0.000 2.081 314 R HA -0.168 4.172 4.340 0.001 0.000 0.235 314 R C 2.335 178.540 176.300 -0.159 0.000 1.131 314 R CA 1.310 57.390 56.100 -0.033 0.000 0.960 314 R CB -0.498 29.753 30.300 -0.082 0.000 0.856 314 R HN 0.519 nan 8.270 nan 0.000 0.436 315 H N -1.187 117.800 119.070 -0.137 0.000 2.395 315 H HA -0.138 4.419 4.556 0.001 0.000 0.299 315 H C 1.864 177.076 175.328 -0.193 0.000 1.070 315 H CA 1.445 57.372 56.048 -0.202 0.000 1.356 315 H CB -0.245 29.323 29.762 -0.323 0.000 1.401 315 H HN 0.264 nan 8.280 nan 0.000 0.524 316 Y N 1.730 121.910 120.300 -0.200 0.000 2.097 316 Y HA -0.226 4.324 4.550 0.001 0.000 0.282 316 Y C 2.481 178.334 175.900 -0.078 0.000 1.152 316 Y CA 1.368 59.359 58.100 -0.182 0.000 1.136 316 Y CB -0.575 37.814 38.460 -0.118 0.000 0.975 316 Y HN -0.001 nan 8.280 nan 0.000 0.498 317 L N -0.397 120.881 121.223 0.091 0.000 2.141 317 L HA -0.158 4.183 4.340 0.001 0.000 0.209 317 L C 2.765 179.589 176.870 -0.077 0.000 1.094 317 L CA 0.875 55.737 54.840 0.037 0.000 0.763 317 L CB -0.874 41.253 42.059 0.114 0.000 0.908 317 L HN 0.368 nan 8.230 nan 0.000 0.437 318 A N 0.058 122.816 122.820 -0.104 0.000 1.940 318 A HA -0.273 4.047 4.320 0.001 0.000 0.219 318 A C 2.194 179.704 177.584 -0.123 0.000 1.176 318 A CA 2.169 54.136 52.037 -0.116 0.000 0.631 318 A CB -0.367 18.541 19.000 -0.153 0.000 0.814 318 A HN 0.410 nan 8.150 nan 0.000 0.446 319 E N -0.142 119.955 120.200 -0.172 0.000 2.060 319 E HA 0.116 4.467 4.350 0.001 0.000 0.189 319 E C 2.035 178.515 176.600 -0.199 0.000 0.974 319 E CA 1.370 57.659 56.400 -0.184 0.000 0.808 319 E CB -0.515 29.049 29.700 -0.226 0.000 0.768 319 E HN 0.395 nan 8.360 nan 0.000 0.453 320 A N 0.595 123.240 122.820 -0.292 0.000 1.978 320 A HA -0.122 4.198 4.320 0.001 0.000 0.220 320 A C 1.585 179.109 177.584 -0.100 0.000 1.170 320 A CA 1.530 53.429 52.037 -0.229 0.000 0.636 320 A CB -0.260 18.561 19.000 -0.298 0.000 0.810 320 A HN 0.053 nan 8.150 nan 0.000 0.448 321 K N 0.448 120.800 120.400 -0.081 0.000 2.440 321 K HA 0.083 4.404 4.320 0.001 0.000 0.206 321 K C -0.095 176.479 176.600 -0.044 0.000 1.025 321 K CA -0.055 56.208 56.287 -0.040 0.000 1.135 321 K CB 0.150 32.639 32.500 -0.019 0.000 0.856 321 K HN 0.795 nan 8.250 nan 0.000 0.502 322 K N 0.005 120.369 120.400 -0.060 0.000 2.485 322 K HA 0.120 4.441 4.320 0.001 0.000 0.277 322 K C 0.835 177.412 176.600 -0.038 0.000 0.990 322 K CA 1.009 57.265 56.287 -0.052 0.000 0.994 322 K CB 0.218 32.682 32.500 -0.060 0.000 0.906 322 K HN 0.148 nan 8.250 nan 0.000 0.488 323 G N 1.537 110.317 108.800 -0.032 0.000 2.212 323 G HA2 -0.327 3.633 3.960 0.001 0.000 0.266 323 G HA3 -0.327 3.633 3.960 0.001 0.000 0.266 323 G C -0.362 174.526 174.900 -0.020 0.000 0.978 323 G CA 0.636 45.721 45.100 -0.026 0.000 0.632 323 G HN 0.771 nan 8.290 nan 0.000 0.537 324 E N 0.644 120.833 120.200 -0.019 0.000 2.343 324 E HA 0.487 4.838 4.350 0.001 0.000 0.269 324 E C -0.331 176.262 176.600 -0.012 0.000 1.047 324 E CA -0.036 56.356 56.400 -0.013 0.000 0.874 324 E CB 0.775 30.470 29.700 -0.009 0.000 1.033 324 E HN 0.103 nan 8.360 nan 0.000 0.409 325 T N 3.369 117.918 114.554 -0.008 0.000 2.781 325 T HA 0.372 4.723 4.350 0.001 0.000 0.305 325 T C -0.322 174.375 174.700 -0.004 0.000 1.001 325 T CA -0.409 61.687 62.100 -0.007 0.000 0.950 325 T CB -0.127 68.737 68.868 -0.006 0.000 0.955 325 T HN 0.195 nan 8.240 nan 0.000 0.471 326 L N 2.794 124.015 121.223 -0.004 0.000 2.386 326 L HA 0.549 4.890 4.340 0.001 0.000 0.271 326 L C 0.777 177.646 176.870 -0.001 0.000 0.993 326 L CA -1.065 53.774 54.840 -0.001 0.000 0.819 326 L CB 2.109 44.169 42.059 0.001 0.000 1.294 326 L HN 0.619 nan 8.230 nan 0.000 0.414 327 S N 1.000 116.701 115.700 0.002 0.000 2.600 327 S HA 0.115 4.586 4.470 0.001 0.000 0.265 327 S C 0.785 175.387 174.600 0.003 0.000 1.325 327 S CA -0.530 57.671 58.200 0.002 0.000 1.002 327 S CB 1.167 64.369 63.200 0.004 0.000 0.921 327 S HN 0.643 nan 8.310 nan 0.000 0.554 328 Q N 0.826 120.627 119.800 0.002 0.000 2.135 328 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 328 Q C 2.032 178.037 176.000 0.008 0.000 0.981 328 Q CA 2.060 57.866 55.803 0.004 0.000 0.856 328 Q CB -0.482 28.258 28.738 0.003 0.000 0.902 328 Q HN 0.991 nan 8.270 nan 0.000 0.425 329 E N 0.690 120.896 120.200 0.009 0.000 2.072 329 E HA -0.178 4.172 4.350 0.001 0.000 0.191 329 E C 1.582 178.191 176.600 0.014 0.000 0.985 329 E CA 0.895 57.302 56.400 0.012 0.000 0.801 329 E CB 0.170 29.876 29.700 0.010 0.000 0.750 329 E HN 0.396 nan 8.360 nan 0.000 0.452 330 E N -0.208 120.000 120.200 0.013 0.000 2.106 330 E HA -0.182 4.168 4.350 0.001 0.000 0.192 330 E C 2.334 178.946 176.600 0.020 0.000 0.984 330 E CA 1.112 57.522 56.400 0.016 0.000 0.806 330 E CB 0.070 29.778 29.700 0.014 0.000 0.750 330 E HN 0.116 nan 8.360 nan 0.000 0.458 331 Q N -0.057 119.752 119.800 0.016 0.000 2.084 331 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 331 Q C 2.330 178.345 176.000 0.025 0.000 0.978 331 Q CA 1.517 57.331 55.803 0.018 0.000 0.844 331 Q CB -0.527 28.216 28.738 0.007 0.000 0.898 331 Q HN 0.242 nan 8.270 nan 0.000 0.426 332 R N 0.329 120.842 120.500 0.023 0.000 2.092 332 R HA -0.083 4.258 4.340 0.001 0.000 0.231 332 R C 2.319 178.639 176.300 0.033 0.000 1.119 332 R CA 1.876 57.993 56.100 0.028 0.000 0.970 332 R CB -0.611 29.703 30.300 0.023 0.000 0.864 332 R HN 0.483 nan 8.270 nan 0.000 0.440 333 K N 0.773 121.191 120.400 0.030 0.000 2.057 333 K HA 0.050 4.371 4.320 0.001 0.000 0.207 333 K C 2.126 178.751 176.600 0.042 0.000 1.049 333 K CA 1.912 58.219 56.287 0.033 0.000 0.931 333 K CB -0.598 31.919 32.500 0.028 0.000 0.714 333 K HN 0.388 nan 8.250 nan 0.000 0.440 334 L N 0.382 121.632 121.223 0.045 0.000 2.083 334 L HA -0.189 4.151 4.340 0.001 0.000 0.209 334 L C 2.307 179.219 176.870 0.069 0.000 1.083 334 L CA 1.653 56.528 54.840 0.058 0.000 0.752 334 L CB -0.435 41.660 42.059 0.060 0.000 0.899 334 L HN 0.321 nan 8.230 nan 0.000 0.433 335 E N -0.365 119.874 120.200 0.065 0.000 2.047 335 E HA -0.191 4.160 4.350 0.001 0.000 0.191 335 E C 2.197 178.840 176.600 0.072 0.000 0.987 335 E CA 0.912 57.357 56.400 0.076 0.000 0.799 335 E CB 0.040 29.780 29.700 0.066 0.000 0.752 335 E HN 0.373 nan 8.360 nan 0.000 0.449 336 E N 0.994 121.228 120.200 0.058 0.000 2.077 336 E HA -0.179 4.172 4.350 0.001 0.000 0.193 336 E C 1.689 178.321 176.600 0.053 0.000 0.989 336 E CA 0.969 57.400 56.400 0.052 0.000 0.800 336 E CB -0.177 29.547 29.700 0.041 0.000 0.746 336 E HN 0.261 nan 8.360 nan 0.000 0.452 337 D N 0.577 121.009 120.400 0.053 0.000 2.117 337 D HA -0.125 4.516 4.640 0.001 0.000 0.198 337 D C 1.996 178.333 176.300 0.061 0.000 0.982 337 D CA 0.420 54.452 54.000 0.053 0.000 0.828 337 D CB -0.228 40.603 40.800 0.052 0.000 0.967 337 D HN 0.070 nan 8.370 nan 0.000 0.464 338 L N 0.500 121.762 121.223 0.066 0.000 2.141 338 L HA -0.047 4.294 4.340 0.001 0.000 0.209 338 L C 2.024 178.935 176.870 0.068 0.000 1.094 338 L CA 1.036 55.913 54.840 0.061 0.000 0.763 338 L CB -0.648 41.450 42.059 0.064 0.000 0.908 338 L HN -0.019 nan 8.230 nan 0.000 0.437 339 L N -1.375 119.897 121.223 0.081 0.000 2.012 339 L HA -0.188 4.153 4.340 0.001 0.000 0.210 339 L C 2.394 179.311 176.870 0.080 0.000 1.073 339 L CA 1.763 56.658 54.840 0.092 0.000 0.748 339 L CB -0.565 41.541 42.059 0.079 0.000 0.891 339 L HN 0.107 nan 8.230 nan 0.000 0.431 340 V N -0.518 119.435 119.914 0.064 0.000 2.307 340 V HA -0.285 3.835 4.120 0.001 0.000 0.245 340 V C 2.496 178.631 176.094 0.068 0.000 1.045 340 V CA 1.859 64.192 62.300 0.055 0.000 1.024 340 V CB -0.658 31.191 31.823 0.043 0.000 0.651 340 V HN 0.594 nan 8.190 nan 0.000 0.449 341 E N 0.301 120.551 120.200 0.083 0.000 2.049 341 E HA -0.244 4.107 4.350 0.001 0.000 0.198 341 E C 2.170 178.866 176.600 0.160 0.000 1.007 341 E CA 2.223 58.701 56.400 0.130 0.000 0.809 341 E CB -0.114 29.646 29.700 0.101 0.000 0.749 341 E HN 0.405 nan 8.360 nan 0.000 0.450 342 V N 1.282 121.250 119.914 0.091 0.000 2.407 342 V HA -0.262 3.858 4.120 0.001 0.000 0.248 342 V C 2.630 178.780 176.094 0.094 0.000 1.055 342 V CA 1.855 64.190 62.300 0.058 0.000 1.049 342 V CB -0.664 31.142 31.823 -0.027 0.000 0.662 342 V HN 0.462 nan 8.190 nan 0.000 0.455 343 S N 0.514 116.271 115.700 0.094 0.000 2.399 343 S HA -0.232 4.239 4.470 0.001 0.000 0.231 343 S C 2.038 176.655 174.600 0.028 0.000 1.022 343 S CA 1.484 59.728 58.200 0.073 0.000 0.983 343 S CB -0.354 62.874 63.200 0.048 0.000 0.803 343 S HN 0.626 nan 8.310 nan 0.000 0.480 344 R N -0.824 119.688 120.500 0.020 0.000 2.075 344 R HA 0.198 4.539 4.340 0.001 0.000 0.220 344 R C 2.084 178.330 176.300 -0.090 0.000 1.118 344 R CA 1.167 57.232 56.100 -0.058 0.000 0.986 344 R CB -0.520 29.721 30.300 -0.099 0.000 0.884 344 R HN 0.416 nan 8.270 nan 0.000 0.439 345 Y N 1.015 121.324 120.300 0.014 0.000 2.352 345 Y HA -0.101 4.450 4.550 0.001 0.000 0.292 345 Y C 2.368 178.269 175.900 0.002 0.000 1.136 345 Y CA 1.017 59.141 58.100 0.040 0.000 1.227 345 Y CB -0.251 38.237 38.460 0.047 0.000 0.991 345 Y HN 0.148 nan 8.280 nan 0.000 0.545 346 A N 0.019 122.883 122.820 0.072 0.000 1.978 346 A HA -0.186 4.134 4.320 0.001 0.000 0.220 346 A C 2.182 179.746 177.584 -0.035 0.000 1.170 346 A CA 1.521 53.540 52.037 -0.030 0.000 0.636 346 A CB -1.018 18.010 19.000 0.047 0.000 0.810 346 A HN 0.510 nan 8.150 nan 0.000 0.448 347 L N -0.992 120.271 121.223 0.067 0.000 2.131 347 L HA -0.203 4.137 4.340 0.001 0.000 0.210 347 L C 3.002 180.101 176.870 0.382 0.000 1.092 347 L CA 0.987 55.967 54.840 0.233 0.000 0.759 347 L CB -0.579 41.536 42.059 0.093 0.000 0.903 347 L HN 0.443 nan 8.230 nan 0.000 0.435 348 A N -0.866 122.108 122.820 0.258 0.000 2.015 348 A HA -0.197 4.123 4.320 0.001 0.000 0.219 348 A C 2.546 180.381 177.584 0.418 0.000 1.163 348 A CA 1.759 53.995 52.037 0.333 0.000 0.646 348 A CB -0.479 18.743 19.000 0.369 0.000 0.806 348 A HN 0.372 nan 8.150 nan 0.000 0.448 349 S N -0.896 114.896 115.700 0.154 0.000 2.356 349 S HA -0.215 4.256 4.470 0.001 0.000 0.223 349 S C 2.054 176.807 174.600 0.256 0.000 1.032 349 S CA 1.508 59.731 58.200 0.038 0.000 1.005 349 S CB -0.598 62.456 63.200 -0.244 0.000 0.867 349 S HN 0.719 nan 8.310 nan 0.000 0.449 350 H N -0.515 118.744 119.070 0.316 0.000 2.319 350 H HA -0.062 4.495 4.556 0.001 0.000 0.299 350 H C 1.968 177.405 175.328 0.182 0.000 1.092 350 H CA 1.610 57.812 56.048 0.256 0.000 1.302 350 H CB -0.951 29.002 29.762 0.319 0.000 1.373 350 H HN 0.527 nan 8.280 nan 0.000 0.497 351 F N 0.301 120.411 119.950 0.266 0.000 2.102 351 F HA -0.195 4.332 4.527 0.001 0.000 0.298 351 F C 2.593 178.498 175.800 0.174 0.000 1.105 351 F CA 1.080 59.170 58.000 0.149 0.000 1.239 351 F CB -0.460 38.530 39.000 -0.017 0.000 0.991 351 F HN 0.004 nan 8.300 nan 0.000 0.474 352 F N -0.601 119.481 119.950 0.219 0.000 2.069 352 F HA -0.254 4.274 4.527 0.001 0.000 0.298 352 F C 1.897 177.693 175.800 -0.006 0.000 1.113 352 F CA 2.049 60.045 58.000 -0.006 0.000 1.214 352 F CB -0.735 38.115 39.000 -0.249 0.000 0.978 352 F HN -0.028 nan 8.300 nan 0.000 0.474 353 W N 0.085 121.632 121.300 0.412 0.000 2.467 353 W HA 0.062 4.722 4.660 0.001 0.000 0.275 353 W C 2.585 179.179 176.519 0.125 0.000 1.239 353 W CA 0.702 58.206 57.345 0.264 0.000 1.266 353 W CB -0.975 28.592 29.460 0.177 0.000 1.112 353 W HN 0.122 nan 8.180 nan 0.000 0.576 354 G N 0.837 109.644 108.800 0.012 0.000 2.421 354 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 354 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 354 G C 1.433 176.294 174.900 -0.066 0.000 1.171 354 G CA 0.951 45.731 45.100 -0.532 0.000 0.775 354 G HN 0.163 nan 8.290 nan 0.000 0.543 355 L N -1.248 120.038 121.223 0.104 0.000 2.046 355 L HA -0.045 4.296 4.340 0.001 0.000 0.208 355 L C 2.618 179.453 176.870 -0.059 0.000 1.077 355 L CA 1.411 56.315 54.840 0.107 0.000 0.747 355 L CB -0.432 41.701 42.059 0.123 0.000 0.896 355 L HN 0.494 nan 8.230 nan 0.000 0.432 356 W N 0.219 121.324 121.300 -0.326 0.000 2.342 356 W HA -0.253 4.408 4.660 0.002 0.000 0.297 356 W C 2.804 179.198 176.519 -0.207 0.000 1.213 356 W CA 1.721 58.767 57.345 -0.499 0.000 1.251 356 W CB -0.105 29.259 29.460 -0.160 0.000 1.136 356 W HN -0.018 nan 8.180 nan 0.000 0.526 357 S N 0.159 116.000 115.700 0.236 0.000 2.406 357 S HA -0.153 4.318 4.470 0.001 0.000 0.228 357 S C 1.816 176.386 174.600 -0.050 0.000 1.020 357 S CA 1.522 59.805 58.200 0.139 0.000 0.965 357 S CB -0.459 63.075 63.200 0.557 0.000 0.798 357 S HN 0.338 nan 8.310 nan 0.000 0.488 358 I N 1.216 121.776 120.570 -0.017 0.000 2.208 358 I HA -0.204 3.967 4.170 0.001 0.000 0.245 358 I C 2.125 178.151 176.117 -0.151 0.000 1.097 358 I CA 1.118 62.407 61.300 -0.019 0.000 1.363 358 I CB -0.332 37.694 38.000 0.043 0.000 1.051 358 I HN 0.297 nan 8.210 nan 0.000 0.413 359 L N -0.112 120.937 121.223 -0.290 0.000 2.046 359 L HA -0.222 4.119 4.340 0.001 0.000 0.208 359 L C 2.765 179.350 176.870 -0.475 0.000 1.077 359 L CA 1.144 55.763 54.840 -0.369 0.000 0.747 359 L CB -0.595 41.176 42.059 -0.481 0.000 0.896 359 L HN 0.308 nan 8.230 nan 0.000 0.432 360 Q N -0.224 119.126 119.800 -0.749 0.000 2.124 360 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 360 Q C 2.405 178.002 176.000 -0.670 0.000 0.977 360 Q CA 1.701 56.903 55.803 -1.002 0.000 0.850 360 Q CB -0.383 27.244 28.738 -1.853 0.000 0.901 360 Q HN 0.547 nan 8.270 nan 0.000 0.429 361 A N 1.231 123.842 122.820 -0.349 0.000 2.019 361 A HA -0.161 4.160 4.320 0.001 0.000 0.219 361 A C 2.288 179.858 177.584 -0.025 0.000 1.164 361 A CA 1.826 53.854 52.037 -0.014 0.000 0.644 361 A CB -0.495 18.574 19.000 0.116 0.000 0.805 361 A HN 0.467 nan 8.150 nan 0.000 0.449 362 S N -1.064 114.575 115.700 -0.102 0.000 2.515 362 S HA 0.049 4.520 4.470 0.001 0.000 0.231 362 S C 1.324 175.885 174.600 -0.065 0.000 0.987 362 S CA 1.184 59.345 58.200 -0.065 0.000 0.936 362 S CB -0.392 62.758 63.200 -0.083 0.000 0.766 362 S HN 0.524 nan 8.310 nan 0.000 0.528 363 M N 1.173 120.708 119.600 -0.107 0.000 2.412 363 M HA 0.374 4.855 4.480 0.001 0.000 0.315 363 M C -0.403 175.881 176.300 -0.027 0.000 1.092 363 M CA -0.172 55.078 55.300 -0.082 0.000 0.974 363 M CB 1.026 33.543 32.600 -0.139 0.000 1.437 363 M HN 0.062 nan 8.290 nan 0.000 0.524 364 S N -0.643 115.074 115.700 0.027 0.000 2.634 364 S HA 0.694 5.164 4.470 0.001 0.000 0.296 364 S C 0.540 175.248 174.600 0.181 0.000 1.104 364 S CA -0.573 57.715 58.200 0.147 0.000 0.920 364 S CB 2.105 65.485 63.200 0.300 0.000 1.111 364 S HN 0.409 nan 8.310 nan 0.000 0.493 365 T N -1.353 113.332 114.554 0.219 0.000 3.364 365 T HA 0.297 4.648 4.350 0.001 0.000 0.179 365 T C 1.156 176.031 174.700 0.291 0.000 0.939 365 T CA 0.186 62.406 62.100 0.201 0.000 1.094 365 T CB -0.782 68.158 68.868 0.120 0.000 1.532 365 T HN 0.673 nan 8.240 nan 0.000 0.346 366 I N 0.028 120.760 120.570 0.270 0.000 4.025 366 I HA 0.468 4.638 4.170 0.001 0.000 0.336 366 I C 1.896 178.353 176.117 0.568 0.000 1.390 366 I CA -0.231 61.266 61.300 0.328 0.000 1.099 366 I CB 0.182 38.245 38.000 0.104 0.000 1.049 366 I HN 0.424 nan 8.210 nan 0.000 0.394 367 E N 1.705 122.178 120.200 0.456 0.000 2.299 367 E HA 0.006 4.357 4.350 0.001 0.000 0.193 367 E C -0.262 176.560 176.600 0.369 0.000 0.998 367 E CA 0.412 56.997 56.400 0.308 0.000 0.851 367 E CB 0.287 30.102 29.700 0.192 0.000 0.795 367 E HN 0.475 nan 8.360 nan 0.000 0.492 368 F N -0.576 119.533 119.950 0.264 0.000 2.669 368 F HA 0.429 4.957 4.527 0.001 0.000 0.315 368 F C -0.424 175.168 175.800 -0.347 0.000 1.109 368 F CA -0.490 57.452 58.000 -0.096 0.000 1.028 368 F CB 1.726 40.431 39.000 -0.492 0.000 1.287 368 F HN -0.114 nan 8.300 nan 0.000 0.452 369 G N 4.049 112.069 108.800 -1.299 0.000 3.101 369 G HA2 0.114 4.074 3.960 0.001 0.000 0.272 369 G HA3 0.114 4.074 3.960 0.001 0.000 0.272 369 G C 0.079 174.819 174.900 -0.266 0.000 0.801 369 G CA -0.010 44.545 45.100 -0.908 0.000 1.978 369 G HN 0.738 nan 8.290 nan 0.000 0.591 370 Y N 1.018 121.446 120.300 0.215 0.000 2.165 370 Y HA -0.118 4.433 4.550 0.001 0.000 0.286 370 Y C 2.460 178.491 175.900 0.218 0.000 1.155 370 Y CA 0.851 59.138 58.100 0.312 0.000 1.164 370 Y CB -0.105 38.475 38.460 0.201 0.000 0.978 370 Y HN 0.465 nan 8.280 nan 0.000 0.513 371 L N -0.035 121.384 121.223 0.326 0.000 2.109 371 L HA -0.159 4.182 4.340 0.001 0.000 0.207 371 L C 1.684 178.676 176.870 0.203 0.000 1.086 371 L CA 1.671 56.657 54.840 0.243 0.000 0.760 371 L CB -0.784 41.409 42.059 0.223 0.000 0.910 371 L HN 0.075 nan 8.230 nan 0.000 0.437 372 D N -1.745 118.772 120.400 0.195 0.000 2.104 372 D HA -0.278 4.363 4.640 0.001 0.000 0.194 372 D C 2.011 178.420 176.300 0.181 0.000 0.994 372 D CA 1.462 55.571 54.000 0.181 0.000 0.830 372 D CB -0.261 40.625 40.800 0.143 0.000 0.959 372 D HN 0.396 nan 8.370 nan 0.000 0.452 373 Y N 1.303 121.601 120.300 -0.002 0.000 2.181 373 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 373 Y C 2.185 177.971 175.900 -0.189 0.000 1.146 373 Y CA 1.745 59.665 58.100 -0.299 0.000 1.164 373 Y CB -0.471 37.779 38.460 -0.350 0.000 0.982 373 Y HN -0.041 nan 8.280 nan 0.000 0.515 374 A N 0.114 122.888 122.820 -0.078 0.000 1.883 374 A HA -0.325 3.996 4.320 0.001 0.000 0.217 374 A C 2.254 179.562 177.584 -0.460 0.000 1.186 374 A CA 2.103 53.952 52.037 -0.313 0.000 0.624 374 A CB -1.072 17.915 19.000 -0.022 0.000 0.822 374 A HN 0.665 nan 8.150 nan 0.000 0.444 375 Q N -0.600 119.135 119.800 -0.108 0.000 2.124 375 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 375 Q C 2.265 178.161 176.000 -0.173 0.000 0.977 375 Q CA 1.804 57.596 55.803 -0.019 0.000 0.850 375 Q CB -0.239 28.589 28.738 0.151 0.000 0.901 375 Q HN 0.624 nan 8.270 nan 0.000 0.429 376 S N -0.418 115.158 115.700 -0.207 0.000 2.359 376 S HA -0.169 4.302 4.470 0.001 0.000 0.224 376 S C 1.912 176.281 174.600 -0.385 0.000 1.035 376 S CA 1.077 59.102 58.200 -0.292 0.000 1.018 376 S CB -0.124 63.041 63.200 -0.059 0.000 0.876 376 S HN 0.370 nan 8.310 nan 0.000 0.448 377 R N 0.273 120.508 120.500 -0.441 0.000 2.081 377 R HA 0.013 4.354 4.340 0.001 0.000 0.235 377 R C 1.965 178.081 176.300 -0.306 0.000 1.131 377 R CA 1.261 57.168 56.100 -0.321 0.000 0.960 377 R CB -1.477 28.523 30.300 -0.500 0.000 0.856 377 R HN 0.502 nan 8.270 nan 0.000 0.436 378 F N 1.660 121.431 119.950 -0.298 0.000 2.186 378 F HA -0.070 4.458 4.527 0.001 0.000 0.299 378 F C 2.523 178.228 175.800 -0.159 0.000 1.090 378 F CA 0.833 58.605 58.000 -0.380 0.000 1.307 378 F CB -0.781 37.689 39.000 -0.883 0.000 1.019 378 F HN 0.065 nan 8.300 nan 0.000 0.489 379 Q N -0.809 118.952 119.800 -0.065 0.000 2.050 379 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 379 Q C 2.164 178.184 176.000 0.034 0.000 0.980 379 Q CA 1.663 57.483 55.803 0.028 0.000 0.840 379 Q CB -0.420 28.232 28.738 -0.142 0.000 0.898 379 Q HN 0.286 nan 8.270 nan 0.000 0.424 380 F N -0.742 119.146 119.950 -0.104 0.000 2.186 380 F HA -0.184 4.343 4.527 0.002 0.000 0.299 380 F C 2.133 177.730 175.800 -0.340 0.000 1.090 380 F CA 0.655 58.484 58.000 -0.285 0.000 1.307 380 F CB -0.966 37.712 39.000 -0.537 0.000 1.019 380 F HN 0.137 nan 8.300 nan 0.000 0.489 381 Y N -0.225 119.929 120.300 -0.244 0.000 2.081 381 Y HA -0.332 4.219 4.550 0.001 0.000 0.280 381 Y C 2.234 178.074 175.900 -0.099 0.000 1.163 381 Y CA 1.845 59.878 58.100 -0.113 0.000 1.135 381 Y CB -0.894 37.516 38.460 -0.085 0.000 0.970 381 Y HN -0.029 nan 8.280 nan 0.000 0.498 382 F N 0.567 120.640 119.950 0.204 0.000 2.234 382 F HA -0.174 4.354 4.527 0.001 0.000 0.299 382 F C 2.478 178.286 175.800 0.013 0.000 1.087 382 F CA 1.681 59.751 58.000 0.117 0.000 1.340 382 F CB -0.732 38.416 39.000 0.246 0.000 1.031 382 F HN 0.145 nan 8.300 nan 0.000 0.500 383 Q N -0.208 119.702 119.800 0.182 0.000 2.050 383 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 383 Q C 2.192 178.197 176.000 0.008 0.000 0.980 383 Q CA 1.640 57.505 55.803 0.104 0.000 0.840 383 Q CB -0.343 28.477 28.738 0.136 0.000 0.898 383 Q HN 0.508 nan 8.270 nan 0.000 0.424 384 Q N 0.387 120.156 119.800 -0.053 0.000 2.172 384 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 384 Q C 1.993 177.907 176.000 -0.144 0.000 0.964 384 Q CA 0.728 56.460 55.803 -0.118 0.000 0.855 384 Q CB -0.011 28.643 28.738 -0.140 0.000 0.918 384 Q HN 0.205 nan 8.270 nan 0.000 0.444 385 K N 0.460 120.722 120.400 -0.229 0.000 2.063 385 K HA -0.146 4.174 4.320 0.001 0.000 0.208 385 K C 1.949 178.494 176.600 -0.093 0.000 1.048 385 K CA 1.457 57.598 56.287 -0.242 0.000 0.928 385 K CB -0.300 31.949 32.500 -0.419 0.000 0.713 385 K HN 0.257 nan 8.250 nan 0.000 0.442 386 G N 0.319 109.100 108.800 -0.032 0.000 2.509 386 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 386 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 386 G C 1.044 175.939 174.900 -0.008 0.000 1.124 386 G CA 0.314 45.420 45.100 0.010 0.000 0.776 386 G HN 0.445 nan 8.290 nan 0.000 0.547 387 Q N -0.551 119.230 119.800 -0.031 0.000 2.319 387 Q HA 0.326 4.667 4.340 0.001 0.000 0.202 387 Q C 0.888 176.865 176.000 -0.037 0.000 0.896 387 Q CA -0.464 55.319 55.803 -0.034 0.000 0.942 387 Q CB 0.344 29.052 28.738 -0.050 0.000 1.083 387 Q HN 0.383 nan 8.270 nan 0.000 0.510 388 L N 0.000 121.197 121.223 -0.043 0.000 2.949 388 L HA 0.000 4.341 4.340 0.001 0.000 0.249 388 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 388 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502