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 5at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 N N 1.652 120.365 118.700 0.022 0.000 2.371 2 N HA 0.409 5.146 4.740 -0.004 0.000 0.243 2 N C -1.688 173.881 175.510 0.100 0.000 1.287 2 N CA -0.373 52.715 53.050 0.063 0.000 0.911 2 N CB 0.220 38.750 38.487 0.072 0.000 1.142 2 N HN 0.195 nan 8.380 nan 0.000 0.451 3 P HA -0.157 nan 4.420 nan 0.000 0.215 3 P C 0.707 178.052 177.300 0.075 0.000 1.157 3 P CA 1.432 64.573 63.100 0.067 0.000 0.874 3 P CB 0.093 31.824 31.700 0.052 0.000 0.790 4 L N -3.231 118.043 121.223 0.084 0.000 2.629 4 L HA 0.100 4.438 4.340 -0.004 0.000 0.230 4 L C 0.801 177.700 176.870 0.048 0.000 1.151 4 L CA -0.605 54.271 54.840 0.060 0.000 0.924 4 L CB -0.726 41.369 42.059 0.060 0.000 1.137 4 L HN -0.006 nan 8.230 nan 0.000 0.457 5 Y N 1.537 121.837 120.300 0.000 0.000 2.544 5 Y HA -0.062 4.486 4.550 -0.004 0.000 0.330 5 Y C 1.208 177.093 175.900 -0.026 0.000 1.136 5 Y CA 0.152 58.249 58.100 -0.006 0.000 1.417 5 Y CB 0.252 38.710 38.460 -0.003 0.000 1.229 5 Y HN 0.178 nan 8.280 nan 0.000 0.532 6 Q N 2.047 121.292 119.800 -0.924 0.000 2.422 6 Q HA -0.339 3.998 4.340 -0.004 0.000 0.245 6 Q C -0.460 175.298 176.000 -0.404 0.000 0.922 6 Q CA 1.195 56.604 55.803 -0.656 0.000 1.192 6 Q CB -0.586 27.698 28.738 -0.756 0.000 1.641 6 Q HN 0.672 nan 8.270 nan 0.000 0.552 7 K N 0.050 120.288 120.400 -0.270 0.000 2.118 7 K HA 0.272 4.590 4.320 -0.004 0.000 0.267 7 K C -0.733 175.794 176.600 -0.122 0.000 0.991 7 K CA -0.433 55.745 56.287 -0.181 0.000 0.916 7 K CB 0.575 33.032 32.500 -0.072 0.000 1.041 7 K HN 0.152 nan 8.250 nan 0.000 0.455 8 H N 2.470 121.516 119.070 -0.040 0.000 2.800 8 H HA 0.125 4.679 4.556 -0.004 0.000 0.291 8 H C -0.487 174.840 175.328 -0.002 0.000 1.076 8 H CA -0.643 55.390 56.048 -0.025 0.000 1.452 8 H CB 0.451 30.195 29.762 -0.029 0.000 1.461 8 H HN 0.229 nan 8.280 nan 0.000 0.488 9 I N 5.176 125.823 120.570 0.128 0.000 2.294 9 I HA 0.007 4.175 4.170 -0.004 0.000 0.295 9 I C 0.539 176.709 176.117 0.089 0.000 1.098 9 I CA 0.708 62.069 61.300 0.101 0.000 1.277 9 I CB 0.031 38.094 38.000 0.106 0.000 1.434 9 I HN 0.704 nan 8.210 nan 0.000 0.498 10 I N 2.427 123.037 120.570 0.068 0.000 4.124 10 I HA 0.158 4.326 4.170 -0.004 0.000 0.311 10 I C 0.670 176.817 176.117 0.049 0.000 1.259 10 I CA 0.318 61.643 61.300 0.042 0.000 1.315 10 I CB 0.475 38.475 38.000 0.000 0.000 1.223 10 I HN 0.508 nan 8.210 nan 0.000 0.441 11 S N -0.173 115.557 115.700 0.050 0.000 2.546 11 S HA 0.388 4.856 4.470 -0.004 0.000 0.274 11 S C 0.645 175.277 174.600 0.054 0.000 1.121 11 S CA -0.612 57.618 58.200 0.050 0.000 0.887 11 S CB 1.395 64.613 63.200 0.030 0.000 1.094 11 S HN 0.020 nan 8.310 nan 0.000 0.474 12 I N 3.751 124.357 120.570 0.060 0.000 2.286 12 I HA -0.135 4.033 4.170 -0.004 0.000 0.248 12 I C 2.531 178.675 176.117 0.044 0.000 1.115 12 I CA 1.319 62.655 61.300 0.059 0.000 1.392 12 I CB -1.329 36.708 38.000 0.063 0.000 1.065 12 I HN 0.852 nan 8.210 nan 0.000 0.418 13 N N 1.112 119.833 118.700 0.035 0.000 2.104 13 N HA -0.218 4.520 4.740 -0.004 0.000 0.190 13 N C 0.990 176.507 175.510 0.013 0.000 1.024 13 N CA 1.555 54.617 53.050 0.019 0.000 0.853 13 N CB -0.013 38.480 38.487 0.011 0.000 1.008 13 N HN 0.329 nan 8.380 nan 0.000 0.424 14 D N 0.443 120.854 120.400 0.018 0.000 2.363 14 D HA 0.059 4.696 4.640 -0.004 0.000 0.226 14 D C 0.171 176.484 176.300 0.022 0.000 1.020 14 D CA 0.332 54.342 54.000 0.016 0.000 0.892 14 D CB 0.326 41.139 40.800 0.021 0.000 0.900 14 D HN 0.370 nan 8.370 nan 0.000 0.531 15 L N 0.825 122.065 121.223 0.028 0.000 2.317 15 L HA 0.261 4.599 4.340 -0.004 0.000 0.281 15 L C 0.749 177.630 176.870 0.018 0.000 1.024 15 L CA -0.771 54.089 54.840 0.032 0.000 0.810 15 L CB 1.839 43.928 42.059 0.051 0.000 1.240 15 L HN -0.172 nan 8.230 nan 0.000 0.427 16 S N 1.714 117.419 115.700 0.010 0.000 2.632 16 S HA 0.271 4.739 4.470 -0.004 0.000 0.267 16 S C 0.996 175.580 174.600 -0.028 0.000 1.276 16 S CA -0.682 57.507 58.200 -0.018 0.000 0.998 16 S CB 1.600 64.792 63.200 -0.013 0.000 0.953 16 S HN 0.733 nan 8.310 nan 0.000 0.547 17 R N 0.358 120.796 120.500 -0.102 0.000 2.133 17 R HA -0.176 4.162 4.340 -0.004 0.000 0.247 17 R C 0.758 177.050 176.300 -0.015 0.000 1.151 17 R CA 2.130 58.120 56.100 -0.184 0.000 0.971 17 R CB -0.556 29.535 30.300 -0.348 0.000 0.866 17 R HN 0.743 nan 8.270 nan 0.000 0.447 18 D N 0.111 120.511 120.400 0.001 0.000 2.194 18 D HA -0.101 4.537 4.640 -0.004 0.000 0.204 18 D C 1.338 177.676 176.300 0.064 0.000 0.964 18 D CA 0.894 54.919 54.000 0.042 0.000 0.846 18 D CB -0.218 40.598 40.800 0.027 0.000 0.962 18 D HN 0.245 nan 8.370 nan 0.000 0.490 19 D N 0.639 121.071 120.400 0.054 0.000 2.117 19 D HA -0.069 4.569 4.640 -0.004 0.000 0.198 19 D C 2.426 178.781 176.300 0.091 0.000 0.982 19 D CA 0.344 54.383 54.000 0.064 0.000 0.828 19 D CB -0.298 40.534 40.800 0.052 0.000 0.967 19 D HN 0.219 nan 8.370 nan 0.000 0.464 20 L N 0.647 121.940 121.223 0.116 0.000 2.012 20 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 20 L C 2.018 178.995 176.870 0.179 0.000 1.073 20 L CA 1.340 56.281 54.840 0.168 0.000 0.748 20 L CB -0.603 41.614 42.059 0.262 0.000 0.891 20 L HN 0.043 nan 8.230 nan 0.000 0.431 21 N N -0.216 118.601 118.700 0.194 0.000 2.188 21 N HA -0.195 4.543 4.740 -0.004 0.000 0.184 21 N C 1.772 177.355 175.510 0.122 0.000 1.018 21 N CA 0.800 53.953 53.050 0.173 0.000 0.858 21 N CB -0.092 38.501 38.487 0.176 0.000 0.989 21 N HN 0.163 nan 8.380 nan 0.000 0.426 22 L N 0.795 122.078 121.223 0.100 0.000 2.056 22 L HA -0.060 4.278 4.340 -0.004 0.000 0.207 22 L C 1.811 178.724 176.870 0.071 0.000 1.078 22 L CA 1.332 56.219 54.840 0.077 0.000 0.749 22 L CB -0.452 41.647 42.059 0.067 0.000 0.901 22 L HN -0.056 nan 8.230 nan 0.000 0.433 23 V N -0.358 119.602 119.914 0.077 0.000 2.261 23 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 23 V C 2.566 178.687 176.094 0.045 0.000 1.047 23 V CA 1.673 64.008 62.300 0.058 0.000 1.015 23 V CB -0.689 31.174 31.823 0.067 0.000 0.642 23 V HN 0.375 nan 8.190 nan 0.000 0.446 24 L N 0.297 121.577 121.223 0.096 0.000 2.131 24 L HA -0.082 4.255 4.340 -0.004 0.000 0.210 24 L C 2.529 179.477 176.870 0.130 0.000 1.092 24 L CA 2.107 57.035 54.840 0.147 0.000 0.759 24 L CB -1.649 40.551 42.059 0.236 0.000 0.903 24 L HN 0.321 nan 8.230 nan 0.000 0.435 25 A N -1.236 121.644 122.820 0.100 0.000 1.854 25 A HA -0.159 4.158 4.320 -0.004 0.000 0.214 25 A C 2.358 179.970 177.584 0.046 0.000 1.192 25 A CA 2.006 54.094 52.037 0.085 0.000 0.611 25 A CB -0.965 18.078 19.000 0.071 0.000 0.832 25 A HN 0.391 nan 8.150 nan 0.000 0.442 26 T N 0.768 115.339 114.554 0.028 0.000 2.665 26 T HA -0.171 4.176 4.350 -0.004 0.000 0.268 26 T C 2.193 176.880 174.700 -0.021 0.000 1.035 26 T CA 1.994 64.101 62.100 0.011 0.000 1.151 26 T CB -0.604 68.275 68.868 0.019 0.000 0.862 26 T HN 0.622 nan 8.240 nan 0.000 0.438 27 A N 1.446 124.214 122.820 -0.086 0.000 1.908 27 A HA 0.059 4.377 4.320 -0.004 0.000 0.218 27 A C 2.640 180.074 177.584 -0.251 0.000 1.181 27 A CA 2.041 53.947 52.037 -0.217 0.000 0.627 27 A CB -1.116 17.593 19.000 -0.484 0.000 0.818 27 A HN 0.551 nan 8.150 nan 0.000 0.445 28 A N -0.652 122.094 122.820 -0.124 0.000 2.015 28 A HA -0.081 4.237 4.320 -0.004 0.000 0.219 28 A C 2.084 179.664 177.584 -0.006 0.000 1.163 28 A CA 1.623 53.699 52.037 0.066 0.000 0.646 28 A CB -0.309 18.846 19.000 0.258 0.000 0.806 28 A HN 0.570 nan 8.150 nan 0.000 0.448 29 K N -0.335 120.061 120.400 -0.007 0.000 2.007 29 K HA 0.031 4.348 4.320 -0.004 0.000 0.206 29 K C 1.790 178.379 176.600 -0.019 0.000 1.047 29 K CA 1.283 57.566 56.287 -0.006 0.000 0.937 29 K CB -0.390 32.117 32.500 0.010 0.000 0.718 29 K HN 0.410 nan 8.250 nan 0.000 0.438 30 L N 1.517 122.741 121.223 0.002 0.000 2.127 30 L HA -0.215 4.123 4.340 -0.004 0.000 0.211 30 L C 2.622 179.507 176.870 0.025 0.000 1.089 30 L CA 1.257 56.130 54.840 0.056 0.000 0.757 30 L CB -0.352 41.784 42.059 0.129 0.000 0.899 30 L HN 0.205 nan 8.230 nan 0.000 0.434 31 K N 0.275 120.554 120.400 -0.203 0.000 2.026 31 K HA -0.217 4.101 4.320 -0.004 0.000 0.208 31 K C 2.129 178.518 176.600 -0.352 0.000 1.048 31 K CA 1.555 57.377 56.287 -0.775 0.000 0.929 31 K CB -0.103 31.790 32.500 -1.011 0.000 0.713 31 K HN 0.285 nan 8.250 nan 0.000 0.439 32 A N 1.086 123.800 122.820 -0.177 0.000 1.897 32 A HA -0.053 4.265 4.320 -0.004 0.000 0.215 32 A C 0.448 178.005 177.584 -0.044 0.000 1.181 32 A CA 1.094 53.077 52.037 -0.090 0.000 0.620 32 A CB -0.111 18.860 19.000 -0.048 0.000 0.821 32 A HN 0.414 nan 8.150 nan 0.000 0.443 33 N N 0.989 119.675 118.700 -0.024 0.000 2.623 33 N HA 0.270 5.008 4.740 -0.004 0.000 0.256 33 N C -3.247 172.277 175.510 0.024 0.000 1.045 33 N CA -1.154 51.898 53.050 0.003 0.000 0.863 33 N CB 1.692 40.182 38.487 0.006 0.000 1.182 33 N HN 0.194 nan 8.380 nan 0.000 0.523 34 P HA 0.099 nan 4.420 nan 0.000 0.271 34 P C -0.745 176.588 177.300 0.054 0.000 1.220 34 P CA -0.123 63.021 63.100 0.074 0.000 0.768 34 P CB 0.952 32.709 31.700 0.095 0.000 0.848 35 Q N 4.758 124.591 119.800 0.055 0.000 2.509 35 Q HA 0.234 4.572 4.340 -0.004 0.000 0.236 35 Q C -1.496 174.526 176.000 0.037 0.000 1.073 35 Q CA -1.692 54.134 55.803 0.038 0.000 0.867 35 Q CB 1.211 29.968 28.738 0.032 0.000 1.181 35 Q HN 0.387 nan 8.270 nan 0.000 0.526 36 P HA -0.042 nan 4.420 nan 0.000 0.245 36 P C -0.373 176.936 177.300 0.015 0.000 1.212 36 P CA 0.640 63.758 63.100 0.030 0.000 0.774 36 P CB 0.590 32.309 31.700 0.031 0.000 0.999 37 E N -0.971 119.231 120.200 0.003 0.000 3.191 37 E HA 0.109 4.457 4.350 -0.004 0.000 0.192 37 E C 0.882 177.467 176.600 -0.024 0.000 0.972 37 E CA -0.208 56.179 56.400 -0.021 0.000 1.266 37 E CB 0.192 29.874 29.700 -0.030 0.000 1.076 37 E HN -0.042 nan 8.360 nan 0.000 0.462 38 L N 0.196 121.418 121.223 -0.002 0.000 2.044 38 L HA 0.026 4.363 4.340 -0.004 0.000 0.205 38 L C 1.223 178.097 176.870 0.006 0.000 1.075 38 L CA 1.786 56.630 54.840 0.007 0.000 0.747 38 L CB 0.139 42.211 42.059 0.022 0.000 0.903 38 L HN 0.237 nan 8.230 nan 0.000 0.435 39 L N 0.445 121.672 121.223 0.006 0.000 2.688 39 L HA 0.101 4.438 4.340 -0.004 0.000 0.234 39 L C 0.569 177.429 176.870 -0.016 0.000 1.192 39 L CA -0.154 54.694 54.840 0.013 0.000 0.984 39 L CB -0.637 41.436 42.059 0.024 0.000 1.232 39 L HN 0.192 nan 8.230 nan 0.000 0.465 40 K N 0.761 121.114 120.400 -0.079 0.000 2.447 40 K HA -0.070 4.248 4.320 -0.004 0.000 0.281 40 K C 0.251 176.695 176.600 -0.260 0.000 1.031 40 K CA 0.264 56.419 56.287 -0.219 0.000 1.019 40 K CB 0.173 32.480 32.500 -0.321 0.000 0.918 40 K HN 0.250 nan 8.250 nan 0.000 0.476 41 H N -0.267 118.825 119.070 0.036 0.000 3.628 41 H HA -0.127 4.427 4.556 -0.004 0.000 0.173 41 H C -0.689 174.660 175.328 0.035 0.000 0.941 41 H CA 0.844 56.912 56.048 0.033 0.000 1.224 41 H CB -1.241 28.539 29.762 0.030 0.000 0.992 41 H HN 0.506 nan 8.280 nan 0.000 0.383 42 K N 0.849 121.316 120.400 0.112 0.000 2.154 42 K HA 0.571 4.889 4.320 -0.004 0.000 0.264 42 K C 0.122 176.763 176.600 0.069 0.000 1.008 42 K CA -0.302 56.036 56.287 0.085 0.000 0.937 42 K CB 1.554 34.092 32.500 0.062 0.000 1.002 42 K HN -0.022 nan 8.250 nan 0.000 0.469 43 V N 4.277 124.228 119.914 0.061 0.000 2.448 43 V HA 0.469 4.587 4.120 -0.004 0.000 0.295 43 V C -0.391 175.725 176.094 0.036 0.000 1.025 43 V CA -0.737 61.593 62.300 0.050 0.000 0.859 43 V CB 1.228 33.086 31.823 0.058 0.000 0.988 43 V HN 0.567 nan 8.190 nan 0.000 0.431 44 I N 3.493 124.069 120.570 0.011 0.000 2.530 44 I HA 0.743 4.911 4.170 -0.004 0.000 0.297 44 I C 0.269 176.371 176.117 -0.024 0.000 1.011 44 I CA -0.765 60.529 61.300 -0.010 0.000 1.107 44 I CB 2.064 40.046 38.000 -0.031 0.000 1.285 44 I HN 0.640 nan 8.210 nan 0.000 0.436 45 A N 3.356 126.154 122.820 -0.036 0.000 2.290 45 A HA 0.546 4.864 4.320 -0.004 0.000 0.310 45 A C -0.132 177.368 177.584 -0.139 0.000 1.202 45 A CA -0.347 51.652 52.037 -0.063 0.000 0.837 45 A CB 0.997 19.977 19.000 -0.034 0.000 1.139 45 A HN 0.617 nan 8.150 nan 0.000 0.509 46 S N 2.019 117.618 115.700 -0.168 0.000 2.505 46 S HA 0.328 4.796 4.470 -0.004 0.000 0.280 46 S C -0.665 173.753 174.600 -0.304 0.000 1.197 46 S CA -0.490 57.636 58.200 -0.123 0.000 1.138 46 S CB -0.598 62.582 63.200 -0.033 0.000 1.010 46 S HN 0.698 nan 8.310 nan 0.000 0.480 47 C N 6.086 125.046 119.300 -0.567 0.000 2.145 47 C HA 0.428 4.886 4.460 -0.004 0.000 0.374 47 C C -0.218 174.199 174.990 -0.954 0.000 1.035 47 C CA -0.789 57.506 59.018 -1.206 0.000 1.431 47 C CB -2.329 24.905 27.740 -0.842 0.000 1.789 47 C HN 0.783 nan 8.230 nan 0.000 0.483 48 F N 2.599 122.116 119.950 -0.722 0.000 2.377 48 F HA 0.309 4.834 4.527 -0.004 0.000 0.360 48 F C 0.871 176.677 175.800 0.012 0.000 1.147 48 F CA -0.821 57.049 58.000 -0.217 0.000 1.170 48 F CB -0.025 38.893 39.000 -0.136 0.000 1.339 48 F HN 0.514 nan 8.300 nan 0.000 0.552 49 F N -0.025 120.048 119.950 0.205 0.000 2.558 49 F HA 0.015 4.540 4.527 -0.004 0.000 0.298 49 F C 1.206 177.037 175.800 0.052 0.000 1.119 49 F CA 0.264 58.387 58.000 0.205 0.000 1.451 49 F CB -0.099 38.934 39.000 0.055 0.000 1.091 49 F HN 0.304 nan 8.300 nan 0.000 0.563 50 E N 0.794 121.139 120.200 0.242 0.000 2.199 50 E HA 0.644 4.992 4.350 -0.004 0.000 0.269 50 E C -1.142 175.595 176.600 0.227 0.000 0.899 50 E CA -0.879 55.613 56.400 0.153 0.000 0.772 50 E CB 1.782 31.539 29.700 0.094 0.000 1.155 50 E HN 0.019 nan 8.360 nan 0.000 0.408 51 A N 2.577 125.505 122.820 0.181 0.000 2.312 51 A HA 0.668 4.986 4.320 -0.004 0.000 0.328 51 A C -0.935 176.739 177.584 0.149 0.000 1.158 51 A CA -0.530 51.618 52.037 0.185 0.000 0.821 51 A CB 1.318 20.381 19.000 0.106 0.000 1.170 51 A HN 0.495 nan 8.150 nan 0.000 0.490 52 S N 0.486 116.263 115.700 0.128 0.000 2.689 52 S HA 0.324 4.792 4.470 -0.004 0.000 0.274 52 S C 0.760 175.347 174.600 -0.021 0.000 1.176 52 S CA -0.044 58.209 58.200 0.088 0.000 1.014 52 S CB 1.395 64.699 63.200 0.173 0.000 1.071 52 S HN 0.902 nan 8.310 nan 0.000 0.478 53 T N 1.026 115.566 114.554 -0.023 0.000 2.851 53 T HA -0.061 4.287 4.350 -0.004 0.000 0.262 53 T C 1.812 176.482 174.700 -0.050 0.000 1.043 53 T CA 0.593 62.653 62.100 -0.067 0.000 1.140 53 T CB -0.157 68.689 68.868 -0.036 0.000 0.872 53 T HN 0.502 nan 8.240 nan 0.000 0.446 54 R N 1.206 121.712 120.500 0.010 0.000 2.094 54 R HA -0.150 4.188 4.340 -0.004 0.000 0.239 54 R C 2.453 178.782 176.300 0.048 0.000 1.137 54 R CA 2.177 58.300 56.100 0.037 0.000 0.943 54 R CB -0.960 29.385 30.300 0.075 0.000 0.850 54 R HN 0.363 nan 8.270 nan 0.000 0.433 55 T N 0.332 114.948 114.554 0.102 0.000 2.746 55 T HA -0.141 4.207 4.350 -0.004 0.000 0.267 55 T C 1.783 176.591 174.700 0.180 0.000 1.039 55 T CA 1.440 63.666 62.100 0.210 0.000 1.142 55 T CB -0.225 68.859 68.868 0.360 0.000 0.866 55 T HN 0.315 nan 8.240 nan 0.000 0.444 56 R N 0.302 120.704 120.500 -0.164 0.000 2.090 56 R HA 0.081 4.419 4.340 -0.004 0.000 0.228 56 R C 2.143 178.337 176.300 -0.177 0.000 1.110 56 R CA 0.966 56.748 56.100 -0.529 0.000 0.973 56 R CB -0.215 29.522 30.300 -0.940 0.000 0.869 56 R HN 0.367 nan 8.270 nan 0.000 0.440 57 L N -0.365 120.801 121.223 -0.094 0.000 2.341 57 L HA 0.026 4.364 4.340 -0.004 0.000 0.214 57 L C 2.286 179.153 176.870 -0.005 0.000 1.115 57 L CA 0.401 55.215 54.840 -0.042 0.000 0.820 57 L CB 0.017 42.055 42.059 -0.035 0.000 0.944 57 L HN 0.099 nan 8.230 nan 0.000 0.452 58 S N -0.468 115.237 115.700 0.009 0.000 2.368 58 S HA -0.069 4.399 4.470 -0.004 0.000 0.224 58 S C 1.844 176.437 174.600 -0.012 0.000 1.029 58 S CA 1.271 59.450 58.200 -0.034 0.000 0.988 58 S CB -0.167 62.986 63.200 -0.078 0.000 0.838 58 S HN 0.282 nan 8.310 nan 0.000 0.462 59 F N 1.588 121.526 119.950 -0.020 0.000 2.128 59 F HA -0.078 4.447 4.527 -0.003 0.000 0.295 59 F C 2.754 178.517 175.800 -0.061 0.000 1.100 59 F CA 0.990 58.987 58.000 -0.005 0.000 1.260 59 F CB -0.076 38.978 39.000 0.090 0.000 1.009 59 F HN 0.185 nan 8.300 nan 0.000 0.476 60 Q N -0.729 119.136 119.800 0.108 0.000 2.167 60 Q HA -0.143 4.195 4.340 -0.004 0.000 0.202 60 Q C 2.006 177.968 176.000 -0.065 0.000 0.970 60 Q CA 1.862 57.635 55.803 -0.050 0.000 0.855 60 Q CB -0.191 28.518 28.738 -0.048 0.000 0.911 60 Q HN 0.314 nan 8.270 nan 0.000 0.438 61 T N 0.110 114.677 114.554 0.022 0.000 2.777 61 T HA -0.100 4.248 4.350 -0.004 0.000 0.266 61 T C 2.042 176.736 174.700 -0.010 0.000 1.040 61 T CA 1.267 63.391 62.100 0.041 0.000 1.141 61 T CB -0.152 68.719 68.868 0.004 0.000 0.868 61 T HN 0.189 nan 8.240 nan 0.000 0.444 62 S N 1.705 117.381 115.700 -0.040 0.000 2.365 62 S HA -0.150 4.318 4.470 -0.004 0.000 0.225 62 S C 2.115 176.702 174.600 -0.021 0.000 1.039 62 S CA 1.486 59.654 58.200 -0.053 0.000 1.033 62 S CB -0.463 62.715 63.200 -0.037 0.000 0.887 62 S HN 0.433 nan 8.310 nan 0.000 0.447 63 M N 0.473 120.052 119.600 -0.036 0.000 2.065 63 M HA -0.150 4.328 4.480 -0.004 0.000 0.259 63 M C 2.113 178.355 176.300 -0.097 0.000 1.069 63 M CA 1.749 56.997 55.300 -0.087 0.000 1.110 63 M CB -0.716 31.777 32.600 -0.180 0.000 1.328 63 M HN 0.387 nan 8.290 nan 0.000 0.405 64 H N -1.032 118.047 119.070 0.015 0.000 2.387 64 H HA -0.084 4.470 4.556 -0.004 0.000 0.299 64 H C 2.014 177.342 175.328 -0.001 0.000 1.090 64 H CA 0.958 57.008 56.048 0.003 0.000 1.332 64 H CB -0.000 29.760 29.762 -0.003 0.000 1.386 64 H HN 0.133 nan 8.280 nan 0.000 0.516 65 R N 0.471 121.024 120.500 0.087 0.000 2.341 65 R HA 0.013 4.351 4.340 -0.004 0.000 0.213 65 R C 0.568 176.895 176.300 0.046 0.000 1.082 65 R CA 0.630 56.761 56.100 0.051 0.000 1.017 65 R CB 0.093 30.395 30.300 0.004 0.000 0.860 65 R HN 0.342 nan 8.270 nan 0.000 0.473 66 L N -1.781 119.466 121.223 0.040 0.000 3.184 66 L HA 0.341 4.679 4.340 -0.004 0.000 0.283 66 L C 0.613 177.498 176.870 0.025 0.000 1.218 66 L CA 0.072 54.931 54.840 0.032 0.000 1.028 66 L CB 1.096 43.171 42.059 0.027 0.000 1.400 66 L HN 0.281 nan 8.230 nan 0.000 0.591 67 G N 1.263 110.088 108.800 0.041 0.000 2.246 67 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.273 67 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.273 67 G C 0.170 175.088 174.900 0.031 0.000 1.055 67 G CA 0.330 45.452 45.100 0.037 0.000 0.851 67 G HN 0.495 nan 8.290 nan 0.000 0.500 68 A N -0.406 122.439 122.820 0.042 0.000 2.320 68 A HA 0.899 5.217 4.320 -0.004 0.000 0.334 68 A C 0.592 178.209 177.584 0.056 0.000 1.147 68 A CA 0.328 52.381 52.037 0.027 0.000 0.820 68 A CB 1.218 20.216 19.000 -0.003 0.000 1.218 68 A HN 0.983 nan 8.150 nan 0.000 0.482 69 S N -0.236 115.501 115.700 0.061 0.000 2.610 69 S HA 0.553 5.021 4.470 -0.004 0.000 0.273 69 S C -0.185 174.432 174.600 0.028 0.000 1.274 69 S CA -0.465 57.787 58.200 0.086 0.000 1.023 69 S CB 1.200 64.447 63.200 0.078 0.000 0.962 69 S HN 0.607 nan 8.310 nan 0.000 0.523 70 V N 2.433 122.375 119.914 0.047 0.000 2.680 70 V HA 0.707 4.825 4.120 -0.004 0.000 0.309 70 V C -0.351 175.754 176.094 0.019 0.000 1.052 70 V CA -0.797 61.497 62.300 -0.010 0.000 0.908 70 V CB 1.697 33.474 31.823 -0.076 0.000 1.001 70 V HN 0.772 nan 8.190 nan 0.000 0.431 71 V N 0.594 120.510 119.914 0.002 0.000 2.876 71 V HA 1.146 5.263 4.120 -0.004 0.000 0.312 71 V C 0.043 176.125 176.094 -0.020 0.000 1.085 71 V CA 0.107 62.415 62.300 0.013 0.000 0.945 71 V CB 1.303 33.145 31.823 0.032 0.000 1.017 71 V HN 1.362 nan 8.190 nan 0.000 0.428 72 G N 1.942 110.730 108.800 -0.019 0.000 2.341 72 G HA2 0.757 4.715 3.960 -0.004 0.000 0.299 72 G HA3 0.757 4.715 3.960 -0.004 0.000 0.299 72 G C -1.594 173.268 174.900 -0.064 0.000 1.274 72 G CA 0.034 45.044 45.100 -0.150 0.000 0.853 72 G HN 1.997 nan 8.290 nan 0.000 0.493 73 F N -1.305 118.627 119.950 -0.030 0.000 2.773 73 F HA 0.875 5.400 4.527 -0.004 0.000 0.314 73 F C -0.255 175.543 175.800 -0.002 0.000 1.160 73 F CA -0.859 57.117 58.000 -0.041 0.000 0.920 73 F CB 1.234 40.184 39.000 -0.084 0.000 1.323 73 F HN 0.934 nan 8.300 nan 0.000 0.457 74 S N -0.454 115.397 115.700 0.252 0.000 2.704 74 S HA 0.814 5.282 4.470 -0.004 0.000 0.296 74 S C -1.141 173.602 174.600 0.239 0.000 1.138 74 S CA -0.153 58.182 58.200 0.225 0.000 0.875 74 S CB 2.688 65.936 63.200 0.081 0.000 1.151 74 S HN 0.944 nan 8.310 nan 0.000 0.500 75 D N -0.862 119.650 120.400 0.187 0.000 2.174 75 D HA 0.171 4.809 4.640 -0.004 0.000 0.077 75 D C -0.253 176.102 176.300 0.092 0.000 1.426 75 D CA 1.137 55.220 54.000 0.139 0.000 1.224 75 D CB -0.580 40.328 40.800 0.181 0.000 2.672 75 D HN 0.618 nan 8.370 nan 0.000 0.195 76 S N -0.816 114.938 115.700 0.091 0.000 3.358 76 S HA 0.021 4.489 4.470 -0.004 0.000 0.309 76 S C 0.282 174.897 174.600 0.026 0.000 1.247 76 S CA 1.470 59.700 58.200 0.049 0.000 0.961 76 S CB -1.742 61.487 63.200 0.048 0.000 1.074 76 S HN 0.885 nan 8.310 nan 0.000 0.625 77 A N 0.689 123.525 122.820 0.026 0.000 5.450 77 A HA 0.701 5.019 4.320 -0.004 0.000 0.198 77 A C -0.703 176.882 177.584 0.001 0.000 0.883 77 A CA -0.187 51.856 52.037 0.009 0.000 0.784 77 A CB 0.318 19.324 19.000 0.010 0.000 2.043 77 A HN 0.294 nan 8.150 nan 0.000 0.994 78 N N -0.185 118.509 118.700 -0.009 0.000 2.444 78 N HA 0.348 5.085 4.740 -0.004 0.000 0.271 78 N C 0.921 176.410 175.510 -0.035 0.000 1.069 78 N CA 0.390 53.426 53.050 -0.023 0.000 0.965 78 N CB 1.028 39.500 38.487 -0.024 0.000 1.092 78 N HN 0.528 nan 8.380 nan 0.000 0.476 79 T N 1.416 115.926 114.554 -0.072 0.000 2.614 79 T HA -0.014 4.333 4.350 -0.004 0.000 0.263 79 T C 0.379 175.004 174.700 -0.125 0.000 1.055 79 T CA 0.644 62.655 62.100 -0.148 0.000 1.162 79 T CB -0.087 68.570 68.868 -0.350 0.000 0.863 79 T HN 0.515 nan 8.240 nan 0.000 0.414 80 S N -1.201 114.426 115.700 -0.122 0.000 3.102 80 S HA 0.194 4.661 4.470 -0.004 0.000 0.292 80 S C 0.801 175.356 174.600 -0.075 0.000 1.249 80 S CA -0.170 57.980 58.200 -0.084 0.000 1.397 80 S CB -0.293 62.853 63.200 -0.091 0.000 1.421 80 S HN 0.478 nan 8.310 nan 0.000 0.410 81 L N 1.252 122.441 121.223 -0.056 0.000 2.197 81 L HA 0.112 4.450 4.340 -0.004 0.000 0.215 81 L C 0.957 177.797 176.870 -0.051 0.000 1.095 81 L CA 1.882 56.697 54.840 -0.042 0.000 0.764 81 L CB -1.177 40.867 42.059 -0.026 0.000 0.897 81 L HN 0.609 nan 8.230 nan 0.000 0.436 82 G N 0.506 109.257 108.800 -0.082 0.000 2.494 82 G HA2 0.261 4.219 3.960 -0.004 0.000 0.297 82 G HA3 0.261 4.219 3.960 -0.004 0.000 0.297 82 G C 0.243 175.104 174.900 -0.065 0.000 0.971 82 G CA 0.395 45.448 45.100 -0.079 0.000 1.378 82 G HN 0.548 nan 8.290 nan 0.000 0.456 83 K N 0.913 121.288 120.400 -0.042 0.000 2.387 83 K HA 0.002 4.320 4.320 -0.004 0.000 0.166 83 K C 0.582 177.162 176.600 -0.033 0.000 2.438 83 K CA -0.084 56.182 56.287 -0.035 0.000 1.319 83 K CB -0.358 32.120 32.500 -0.036 0.000 2.710 83 K HN 0.248 nan 8.250 nan 0.000 0.450 84 K N 1.394 121.776 120.400 -0.031 0.000 2.278 84 K HA 0.352 4.670 4.320 -0.004 0.000 0.289 84 K C 0.715 177.297 176.600 -0.030 0.000 1.080 84 K CA 1.134 57.404 56.287 -0.028 0.000 0.934 84 K CB 0.053 32.539 32.500 -0.024 0.000 1.093 84 K HN 0.517 nan 8.250 nan 0.000 0.459 85 G N 2.883 111.663 108.800 -0.033 0.000 2.322 85 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.264 85 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.264 85 G C 0.101 174.972 174.900 -0.047 0.000 0.992 85 G CA 0.676 45.753 45.100 -0.038 0.000 0.624 85 G HN 0.611 nan 8.290 nan 0.000 0.543 86 E N 2.521 122.694 120.200 -0.044 0.000 2.383 86 E HA 0.441 4.789 4.350 -0.004 0.000 0.257 86 E C 1.225 177.785 176.600 -0.067 0.000 1.079 86 E CA 0.646 57.016 56.400 -0.051 0.000 0.934 86 E CB -0.130 29.549 29.700 -0.035 0.000 0.978 86 E HN 0.567 nan 8.360 nan 0.000 0.462 87 T N 1.904 116.400 114.554 -0.096 0.000 2.898 87 T HA 0.026 4.374 4.350 -0.004 0.000 0.301 87 T C 1.268 175.877 174.700 -0.152 0.000 1.049 87 T CA -0.774 61.248 62.100 -0.130 0.000 1.095 87 T CB 0.793 69.561 68.868 -0.168 0.000 0.976 87 T HN 0.446 nan 8.240 nan 0.000 0.539 88 L N 2.514 123.636 121.223 -0.169 0.000 2.081 88 L HA -0.020 4.318 4.340 -0.004 0.000 0.212 88 L C 2.732 179.462 176.870 -0.233 0.000 1.080 88 L CA 2.379 57.109 54.840 -0.184 0.000 0.754 88 L CB -1.595 40.317 42.059 -0.245 0.000 0.893 88 L HN 0.972 nan 8.230 nan 0.000 0.433 89 A N -0.829 121.737 122.820 -0.423 0.000 1.892 89 A HA -0.289 4.029 4.320 -0.004 0.000 0.218 89 A C 2.039 179.294 177.584 -0.548 0.000 1.188 89 A CA 2.223 53.724 52.037 -0.894 0.000 0.631 89 A CB -0.993 17.163 19.000 -1.407 0.000 0.822 89 A HN 0.519 nan 8.150 nan 0.000 0.447 90 D N -1.257 118.939 120.400 -0.341 0.000 2.219 90 D HA -0.031 4.606 4.640 -0.004 0.000 0.205 90 D C 2.012 178.254 176.300 -0.096 0.000 0.970 90 D CA 1.528 55.420 54.000 -0.180 0.000 0.851 90 D CB -0.295 40.424 40.800 -0.135 0.000 0.943 90 D HN 0.436 nan 8.370 nan 0.000 0.488 91 T N 0.581 115.094 114.554 -0.068 0.000 2.812 91 T HA -0.050 4.297 4.350 -0.004 0.000 0.264 91 T C 1.865 176.580 174.700 0.024 0.000 1.042 91 T CA 0.408 62.517 62.100 0.015 0.000 1.140 91 T CB 0.124 69.050 68.868 0.097 0.000 0.870 91 T HN 0.075 nan 8.240 nan 0.000 0.445 92 I N 1.667 122.249 120.570 0.020 0.000 2.233 92 I HA -0.060 4.108 4.170 -0.004 0.000 0.243 92 I C 2.617 178.748 176.117 0.024 0.000 1.093 92 I CA 1.070 62.402 61.300 0.053 0.000 1.380 92 I CB -1.490 36.570 38.000 0.100 0.000 1.067 92 I HN 0.172 nan 8.210 nan 0.000 0.413 93 S N 0.820 116.536 115.700 0.028 0.000 2.387 93 S HA -0.144 4.324 4.470 -0.004 0.000 0.230 93 S C 2.199 176.767 174.600 -0.053 0.000 1.035 93 S CA 1.291 59.511 58.200 0.033 0.000 1.014 93 S CB -0.398 62.825 63.200 0.038 0.000 0.836 93 S HN 0.257 nan 8.310 nan 0.000 0.466 94 V N 1.754 121.603 119.914 -0.108 0.000 2.273 94 V HA -0.024 4.094 4.120 -0.004 0.000 0.242 94 V C 2.038 177.845 176.094 -0.478 0.000 1.035 94 V CA 1.270 63.430 62.300 -0.233 0.000 1.013 94 V CB -0.544 31.180 31.823 -0.166 0.000 0.652 94 V HN 0.437 nan 8.190 nan 0.000 0.452 95 I N 1.479 121.825 120.570 -0.374 0.000 2.423 95 I HA -0.205 3.962 4.170 -0.004 0.000 0.254 95 I C 2.311 178.270 176.117 -0.263 0.000 1.151 95 I CA 1.725 62.779 61.300 -0.411 0.000 1.421 95 I CB -0.491 37.481 38.000 -0.047 0.000 1.079 95 I HN 0.442 nan 8.210 nan 0.000 0.431 96 S N -1.399 114.217 115.700 -0.141 0.000 2.603 96 S HA -0.093 4.375 4.470 -0.004 0.000 0.229 96 S C 1.709 176.280 174.600 -0.050 0.000 0.972 96 S CA 0.888 59.058 58.200 -0.051 0.000 0.935 96 S CB -0.375 62.824 63.200 -0.002 0.000 0.769 96 S HN 0.366 nan 8.310 nan 0.000 0.536 97 T N 0.245 114.718 114.554 -0.135 0.000 3.107 97 T HA 0.239 4.587 4.350 -0.004 0.000 0.249 97 T C 0.336 175.103 174.700 0.110 0.000 1.096 97 T CA 0.274 62.346 62.100 -0.047 0.000 1.012 97 T CB -0.184 68.632 68.868 -0.087 0.000 0.977 97 T HN 0.557 nan 8.240 nan 0.000 0.527 98 Y N 0.045 120.367 120.300 0.036 0.000 2.673 98 Y HA 0.413 4.961 4.550 -0.004 0.000 0.278 98 Y C 1.063 176.981 175.900 0.030 0.000 1.127 98 Y CA -1.028 57.091 58.100 0.032 0.000 1.261 98 Y CB -0.551 37.930 38.460 0.035 0.000 1.412 98 Y HN 0.084 nan 8.280 nan 0.000 0.496 99 V N -1.401 118.632 119.914 0.199 0.000 3.211 99 V HA 0.480 4.597 4.120 -0.004 0.000 0.319 99 V C 0.351 176.489 176.094 0.074 0.000 1.096 99 V CA -0.602 61.770 62.300 0.119 0.000 1.029 99 V CB 1.735 33.616 31.823 0.097 0.000 1.137 99 V HN 0.050 nan 8.190 nan 0.000 0.453 100 D N 0.764 121.199 120.400 0.057 0.000 2.366 100 D HA 0.511 5.149 4.640 -0.004 0.000 0.205 100 D C 0.540 176.854 176.300 0.025 0.000 1.022 100 D CA 1.435 55.460 54.000 0.042 0.000 0.868 100 D CB 1.154 41.984 40.800 0.049 0.000 0.953 100 D HN 1.005 nan 8.370 nan 0.000 0.514 101 A N 0.079 122.910 122.820 0.020 0.000 2.608 101 A HA 0.619 4.937 4.320 -0.004 0.000 0.292 101 A C -1.695 175.883 177.584 -0.010 0.000 1.066 101 A CA -0.624 51.417 52.037 0.007 0.000 0.676 101 A CB 0.940 19.942 19.000 0.003 0.000 1.277 101 A HN 0.000 nan 8.150 nan 0.000 0.413 102 I N 1.578 122.135 120.570 -0.020 0.000 2.411 102 I HA 0.387 4.554 4.170 -0.004 0.000 0.284 102 I C -0.771 175.274 176.117 -0.120 0.000 1.012 102 I CA -0.816 60.452 61.300 -0.054 0.000 1.119 102 I CB 1.798 39.792 38.000 -0.011 0.000 1.261 102 I HN 0.340 nan 8.210 nan 0.000 0.448 103 V N 7.815 127.594 119.914 -0.226 0.000 2.407 103 V HA 0.504 4.621 4.120 -0.004 0.000 0.278 103 V C 0.106 175.942 176.094 -0.430 0.000 1.037 103 V CA -0.351 61.713 62.300 -0.394 0.000 0.900 103 V CB 1.417 32.828 31.823 -0.687 0.000 0.983 103 V HN 0.745 nan 8.190 nan 0.000 0.459 104 M N 4.841 124.207 119.600 -0.390 0.000 2.386 104 M HA 0.724 5.201 4.480 -0.004 0.000 0.293 104 M C -0.988 175.086 176.300 -0.376 0.000 1.120 104 M CA -0.781 54.294 55.300 -0.373 0.000 0.909 104 M CB 2.368 34.972 32.600 0.008 0.000 1.661 104 M HN 0.503 nan 8.290 nan 0.000 0.452 105 R N 1.729 121.925 120.500 -0.506 0.000 2.562 105 R HA 0.668 5.005 4.340 -0.004 0.000 0.298 105 R C -1.958 174.413 176.300 0.118 0.000 0.961 105 R CA -0.362 55.583 56.100 -0.257 0.000 0.881 105 R CB 1.566 31.619 30.300 -0.412 0.000 1.159 105 R HN 1.026 nan 8.270 nan 0.000 0.450 106 H N 3.629 122.696 119.070 -0.005 0.000 2.996 106 H HA 0.300 4.854 4.556 -0.004 0.000 0.368 106 H C -1.999 173.318 175.328 -0.017 0.000 1.185 106 H CA -1.799 54.260 56.048 0.019 0.000 1.160 106 H CB 2.710 32.410 29.762 -0.102 0.000 1.820 106 H HN 0.428 nan 8.280 nan 0.000 0.547 107 P HA -0.108 nan 4.420 nan 0.000 0.228 107 P C -0.533 176.840 177.300 0.122 0.000 1.151 107 P CA 0.934 64.056 63.100 0.036 0.000 0.770 107 P CB 0.677 32.330 31.700 -0.078 0.000 0.786 108 Q N -0.115 119.861 119.800 0.293 0.000 2.377 108 Q HA 0.336 4.674 4.340 -0.004 0.000 0.271 108 Q C -0.559 175.467 176.000 0.042 0.000 1.077 108 Q CA -0.891 54.987 55.803 0.125 0.000 0.820 108 Q CB 1.733 30.538 28.738 0.111 0.000 1.347 108 Q HN -0.068 nan 8.270 nan 0.000 0.444 109 E N 0.052 120.258 120.200 0.010 0.000 2.390 109 E HA 0.311 4.659 4.350 -0.004 0.000 0.261 109 E C 0.686 177.253 176.600 -0.054 0.000 1.076 109 E CA 0.930 57.322 56.400 -0.012 0.000 0.905 109 E CB 0.420 30.121 29.700 0.002 0.000 0.984 109 E HN 0.818 nan 8.360 nan 0.000 0.427 110 G N 1.161 109.924 108.800 -0.062 0.000 2.187 110 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.261 110 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.261 110 G C 0.968 175.786 174.900 -0.137 0.000 1.000 110 G CA 0.709 45.760 45.100 -0.083 0.000 0.718 110 G HN 0.622 nan 8.290 nan 0.000 0.519 111 A N -0.171 122.522 122.820 -0.212 0.000 1.897 111 A HA 0.481 4.798 4.320 -0.004 0.000 0.215 111 A C 2.762 180.194 177.584 -0.253 0.000 1.181 111 A CA 2.102 53.916 52.037 -0.373 0.000 0.620 111 A CB -0.655 17.881 19.000 -0.773 0.000 0.821 111 A HN 1.705 nan 8.150 nan 0.000 0.443 112 A N -0.515 122.203 122.820 -0.170 0.000 2.066 112 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 112 A C 2.139 179.641 177.584 -0.137 0.000 1.157 112 A CA 1.608 53.570 52.037 -0.125 0.000 0.670 112 A CB -0.362 18.588 19.000 -0.084 0.000 0.804 112 A HN 0.534 nan 8.150 nan 0.000 0.453 113 R N -0.528 119.899 120.500 -0.122 0.000 2.062 113 R HA 0.085 4.423 4.340 -0.004 0.000 0.226 113 R C 2.041 178.277 176.300 -0.107 0.000 1.125 113 R CA 1.227 57.255 56.100 -0.120 0.000 0.966 113 R CB -0.481 29.767 30.300 -0.086 0.000 0.861 113 R HN 0.444 nan 8.270 nan 0.000 0.433 114 L N 0.466 121.646 121.223 -0.072 0.000 2.081 114 L HA -0.163 4.175 4.340 -0.004 0.000 0.212 114 L C 2.238 179.157 176.870 0.082 0.000 1.080 114 L CA 1.925 56.772 54.840 0.012 0.000 0.754 114 L CB -0.410 41.651 42.059 0.004 0.000 0.893 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 A N -1.228 121.589 122.820 -0.005 0.000 1.908 115 A HA -0.251 4.067 4.320 -0.004 0.000 0.218 115 A C 2.292 179.852 177.584 -0.040 0.000 1.181 115 A CA 2.341 54.393 52.037 0.026 0.000 0.627 115 A CB -1.261 17.713 19.000 -0.044 0.000 0.818 115 A HN 0.488 nan 8.150 nan 0.000 0.445 116 T N -0.022 114.398 114.554 -0.223 0.000 2.760 116 T HA -0.186 4.162 4.350 -0.004 0.000 0.269 116 T C 1.628 176.191 174.700 -0.229 0.000 1.047 116 T CA 1.912 63.739 62.100 -0.454 0.000 1.139 116 T CB -0.335 68.148 68.868 -0.641 0.000 0.855 116 T HN 0.699 nan 8.240 nan 0.000 0.471 117 E N -0.725 119.333 120.200 -0.238 0.000 2.274 117 E HA -0.004 4.343 4.350 -0.004 0.000 0.194 117 E C 1.081 177.251 176.600 -0.717 0.000 0.996 117 E CA 0.713 56.849 56.400 -0.440 0.000 0.840 117 E CB 0.010 29.397 29.700 -0.523 0.000 0.772 117 E HN 0.568 nan 8.360 nan 0.000 0.491 118 F N -0.615 119.307 119.950 -0.047 0.000 2.682 118 F HA 0.139 4.664 4.527 -0.004 0.000 0.308 118 F C 1.923 177.712 175.800 -0.018 0.000 1.093 118 F CA -0.142 57.839 58.000 -0.032 0.000 1.244 118 F CB 0.657 39.632 39.000 -0.042 0.000 1.052 118 F HN -0.147 nan 8.300 nan 0.000 0.573 119 S N -0.070 115.671 115.700 0.067 0.000 2.474 119 S HA 0.140 4.608 4.470 -0.004 0.000 0.235 119 S C 1.994 176.625 174.600 0.052 0.000 0.997 119 S CA 0.757 59.003 58.200 0.077 0.000 0.949 119 S CB -0.673 62.608 63.200 0.135 0.000 0.766 119 S HN 0.636 nan 8.310 nan 0.000 0.517 120 G N 3.079 111.893 108.800 0.023 0.000 2.720 120 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.293 120 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.293 120 G C 0.210 175.112 174.900 0.004 0.000 1.256 120 G CA 0.371 45.474 45.100 0.005 0.000 0.974 120 G HN 0.711 nan 8.290 nan 0.000 0.551 121 N N -0.008 118.688 118.700 -0.007 0.000 2.377 121 N HA 0.372 5.110 4.740 -0.004 0.000 0.259 121 N C -0.288 175.187 175.510 -0.058 0.000 1.332 121 N CA 0.458 53.478 53.050 -0.048 0.000 0.877 121 N CB 0.662 39.114 38.487 -0.058 0.000 1.299 121 N HN 0.709 nan 8.380 nan 0.000 0.501 122 V N 2.150 122.063 119.914 -0.001 0.000 2.408 122 V HA 0.337 4.455 4.120 -0.004 0.000 0.267 122 V C -2.124 173.993 176.094 0.038 0.000 1.047 122 V CA -1.404 60.900 62.300 0.007 0.000 0.937 122 V CB 0.966 32.806 31.823 0.029 0.000 0.999 122 V HN 0.063 nan 8.190 nan 0.000 0.472 123 P HA 0.121 nan 4.420 nan 0.000 0.267 123 P C -0.449 176.946 177.300 0.158 0.000 1.205 123 P CA 0.154 63.282 63.100 0.048 0.000 0.765 123 P CB 0.646 32.302 31.700 -0.074 0.000 0.828 124 V N 2.405 122.497 119.914 0.296 0.000 2.532 124 V HA 0.657 4.775 4.120 -0.004 0.000 0.295 124 V C -0.820 175.309 176.094 0.059 0.000 1.041 124 V CA -0.754 61.596 62.300 0.083 0.000 0.926 124 V CB 1.209 33.020 31.823 -0.021 0.000 0.992 124 V HN 0.166 nan 8.190 nan 0.000 0.457 125 L N 3.664 124.885 121.223 -0.004 0.000 2.381 125 L HA 0.522 4.860 4.340 -0.004 0.000 0.274 125 L C -0.175 176.684 176.870 -0.019 0.000 0.988 125 L CA -0.342 54.515 54.840 0.028 0.000 0.824 125 L CB 1.745 43.839 42.059 0.058 0.000 1.263 125 L HN 0.754 nan 8.230 nan 0.000 0.410 126 N N 1.854 120.588 118.700 0.057 0.000 2.402 126 N HA 0.359 5.097 4.740 -0.004 0.000 0.252 126 N C 0.425 176.031 175.510 0.161 0.000 1.118 126 N CA 0.102 53.185 53.050 0.055 0.000 0.945 126 N CB 1.666 40.194 38.487 0.067 0.000 1.147 126 N HN 0.738 nan 8.380 nan 0.000 0.495 127 A N 2.206 125.060 122.820 0.056 0.000 2.308 127 A HA 0.486 4.804 4.320 -0.004 0.000 0.217 127 A C 0.692 178.231 177.584 -0.076 0.000 1.216 127 A CA 0.385 52.533 52.037 0.185 0.000 0.864 127 A CB -0.377 18.632 19.000 0.015 0.000 0.902 127 A HN 0.739 nan 8.150 nan 0.000 0.499 128 G N 0.876 109.618 108.800 -0.096 0.000 2.404 128 G HA2 0.354 4.311 3.960 -0.004 0.000 0.230 128 G HA3 0.354 4.311 3.960 -0.004 0.000 0.230 128 G C -1.599 173.274 174.900 -0.045 0.000 1.516 128 G CA -0.192 44.805 45.100 -0.171 0.000 1.026 128 G HN 0.372 nan 8.290 nan 0.000 0.660 129 D N 1.863 122.264 120.400 0.001 0.000 2.432 129 D HA 0.564 5.202 4.640 -0.004 0.000 0.265 129 D C 1.148 177.467 176.300 0.032 0.000 1.160 129 D CA 0.452 54.460 54.000 0.013 0.000 0.911 129 D CB 0.585 41.374 40.800 -0.017 0.000 1.052 129 D HN 1.826 nan 8.370 nan 0.000 0.508 130 G N 2.513 111.340 108.800 0.045 0.000 2.550 130 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.277 130 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.277 130 G C 0.687 175.618 174.900 0.052 0.000 1.190 130 G CA 0.540 45.669 45.100 0.048 0.000 0.971 130 G HN 1.143 nan 8.290 nan 0.000 0.559 131 S N 0.744 116.483 115.700 0.065 0.000 2.622 131 S HA 0.255 4.722 4.470 -0.004 0.000 0.236 131 S C 1.252 175.918 174.600 0.110 0.000 0.956 131 S CA 1.011 59.269 58.200 0.096 0.000 0.971 131 S CB 0.321 63.593 63.200 0.119 0.000 0.782 131 S HN 0.911 nan 8.310 nan 0.000 0.468 132 N N 1.359 120.109 118.700 0.083 0.000 2.324 132 N HA 0.095 4.833 4.740 -0.004 0.000 0.192 132 N C 0.204 175.773 175.510 0.099 0.000 1.046 132 N CA 0.997 54.095 53.050 0.080 0.000 0.898 132 N CB 0.159 38.670 38.487 0.040 0.000 1.079 132 N HN 0.287 nan 8.380 nan 0.000 0.456 133 Q N -1.085 118.774 119.800 0.098 0.000 2.484 133 Q HA 0.249 4.587 4.340 -0.004 0.000 0.285 133 Q C -1.348 174.770 176.000 0.196 0.000 1.097 133 Q CA -0.502 55.376 55.803 0.125 0.000 0.802 133 Q CB 1.765 30.559 28.738 0.093 0.000 1.444 133 Q HN 0.507 nan 8.270 nan 0.000 0.429 134 H N 1.410 120.527 119.070 0.078 0.000 2.696 134 H HA 0.218 4.772 4.556 -0.004 0.000 0.221 134 H C -2.170 173.216 175.328 0.098 0.000 1.399 134 H CA -1.741 54.365 56.048 0.096 0.000 1.408 134 H CB 0.630 30.452 29.762 0.099 0.000 1.853 134 H HN 0.266 nan 8.280 nan 0.000 0.546 135 P HA -0.122 nan 4.420 nan 0.000 0.220 135 P C 1.350 178.684 177.300 0.057 0.000 1.148 135 P CA 1.384 64.543 63.100 0.099 0.000 0.803 135 P CB 0.112 31.876 31.700 0.108 0.000 0.782 136 T N -2.455 112.149 114.554 0.084 0.000 2.881 136 T HA -0.187 4.161 4.350 -0.004 0.000 0.270 136 T C 2.044 176.676 174.700 -0.113 0.000 1.068 136 T CA 1.231 63.334 62.100 0.005 0.000 1.131 136 T CB -0.782 68.131 68.868 0.075 0.000 0.871 136 T HN 0.069 nan 8.240 nan 0.000 0.479 137 Q N 1.562 121.192 119.800 -0.284 0.000 2.083 137 Q HA -0.020 4.318 4.340 -0.004 0.000 0.198 137 Q C 2.239 178.185 176.000 -0.090 0.000 0.969 137 Q CA 1.920 57.539 55.803 -0.307 0.000 0.838 137 Q CB -0.968 27.371 28.738 -0.666 0.000 0.900 137 Q HN 0.539 nan 8.270 nan 0.000 0.436 138 T N 0.725 115.241 114.554 -0.063 0.000 2.904 138 T HA 0.031 4.379 4.350 -0.004 0.000 0.267 138 T C 1.631 176.361 174.700 0.051 0.000 1.059 138 T CA 0.915 63.018 62.100 0.005 0.000 1.137 138 T CB -0.081 68.796 68.868 0.015 0.000 0.879 138 T HN 0.195 nan 8.240 nan 0.000 0.467 139 L N 1.000 122.253 121.223 0.049 0.000 2.056 139 L HA -0.017 4.321 4.340 -0.004 0.000 0.207 139 L C 2.415 179.358 176.870 0.122 0.000 1.078 139 L CA 1.062 55.953 54.840 0.084 0.000 0.749 139 L CB -0.709 41.383 42.059 0.055 0.000 0.901 139 L HN 0.312 nan 8.230 nan 0.000 0.433 140 L N -3.048 118.230 121.223 0.092 0.000 2.201 140 L HA -0.052 4.286 4.340 -0.004 0.000 0.212 140 L C 1.793 178.789 176.870 0.210 0.000 1.105 140 L CA 1.413 56.355 54.840 0.170 0.000 0.775 140 L CB -0.761 41.364 42.059 0.111 0.000 0.913 140 L HN 0.075 nan 8.230 nan 0.000 0.440 141 D N 0.918 121.416 120.400 0.162 0.000 2.103 141 D HA -0.098 4.539 4.640 -0.004 0.000 0.199 141 D C 2.413 178.803 176.300 0.150 0.000 0.978 141 D CA 1.498 55.613 54.000 0.192 0.000 0.829 141 D CB -0.228 40.670 40.800 0.164 0.000 0.981 141 D HN 0.401 nan 8.370 nan 0.000 0.464 142 L N 0.034 121.328 121.223 0.118 0.000 2.042 142 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 142 L C 2.455 179.390 176.870 0.108 0.000 1.076 142 L CA 0.894 55.784 54.840 0.082 0.000 0.749 142 L CB -0.396 41.717 42.059 0.089 0.000 0.893 142 L HN -0.021 nan 8.230 nan 0.000 0.432 143 F N 0.453 120.434 119.950 0.051 0.000 2.171 143 F HA -0.256 4.269 4.527 -0.003 0.000 0.300 143 F C 2.394 178.243 175.800 0.081 0.000 1.090 143 F CA 1.864 59.901 58.000 0.062 0.000 1.293 143 F CB -0.059 38.995 39.000 0.090 0.000 1.013 143 F HN -0.040 nan 8.300 nan 0.000 0.486 144 T N 0.988 115.548 114.554 0.010 0.000 2.904 144 T HA -0.064 4.284 4.350 -0.004 0.000 0.267 144 T C 1.929 176.596 174.700 -0.055 0.000 1.059 144 T CA 1.460 63.556 62.100 -0.007 0.000 1.137 144 T CB -0.244 68.757 68.868 0.222 0.000 0.879 144 T HN 0.243 nan 8.240 nan 0.000 0.467 145 I N 0.911 121.465 120.570 -0.027 0.000 2.193 145 I HA -0.163 4.005 4.170 -0.004 0.000 0.240 145 I C 2.854 178.893 176.117 -0.130 0.000 1.084 145 I CA 1.208 62.477 61.300 -0.052 0.000 1.365 145 I CB -0.403 37.584 38.000 -0.020 0.000 1.064 145 I HN 0.216 nan 8.210 nan 0.000 0.410 146 Q N 0.851 120.562 119.800 -0.150 0.000 2.045 146 Q HA -0.329 4.009 4.340 -0.004 0.000 0.206 146 Q C 2.320 178.186 176.000 -0.224 0.000 0.991 146 Q CA 2.185 57.880 55.803 -0.179 0.000 0.851 146 Q CB -0.200 28.448 28.738 -0.151 0.000 0.911 146 Q HN 0.494 nan 8.270 nan 0.000 0.418 147 Q N -0.492 119.102 119.800 -0.342 0.000 2.224 147 Q HA -0.130 4.208 4.340 -0.004 0.000 0.203 147 Q C 1.735 177.584 176.000 -0.251 0.000 0.970 147 Q CA 1.795 57.389 55.803 -0.348 0.000 0.865 147 Q CB 0.075 28.456 28.738 -0.595 0.000 0.922 147 Q HN 0.589 nan 8.270 nan 0.000 0.445 148 T N -2.184 112.206 114.554 -0.274 0.000 3.014 148 T HA 0.035 4.383 4.350 -0.004 0.000 0.263 148 T C 1.247 175.801 174.700 -0.244 0.000 1.078 148 T CA 0.583 62.477 62.100 -0.344 0.000 1.135 148 T CB 0.139 68.688 68.868 -0.532 0.000 0.895 148 T HN 0.179 nan 8.240 nan 0.000 0.480 149 E N 0.770 120.856 120.200 -0.189 0.000 2.431 149 E HA 0.287 4.634 4.350 -0.004 0.000 0.200 149 E C 1.814 178.343 176.600 -0.118 0.000 0.995 149 E CA 0.655 56.972 56.400 -0.140 0.000 0.915 149 E CB 0.173 29.801 29.700 -0.120 0.000 0.930 149 E HN 0.646 nan 8.360 nan 0.000 0.496 150 G N 2.483 111.209 108.800 -0.123 0.000 2.225 150 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.254 150 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.254 150 G C 0.471 175.314 174.900 -0.094 0.000 0.988 150 G CA 0.668 45.710 45.100 -0.097 0.000 0.625 150 G HN 0.357 nan 8.290 nan 0.000 0.527 151 R N -1.590 118.841 120.500 -0.116 0.000 2.752 151 R HA 0.632 4.970 4.340 -0.004 0.000 0.277 151 R C -0.546 175.642 176.300 -0.186 0.000 1.024 151 R CA -0.731 55.292 56.100 -0.129 0.000 0.866 151 R CB 0.073 30.314 30.300 -0.097 0.000 1.278 151 R HN 0.319 nan 8.270 nan 0.000 0.473 152 L N -0.103 120.959 121.223 -0.268 0.000 3.016 152 L HA 0.377 4.715 4.340 -0.004 0.000 0.267 152 L C -0.615 176.088 176.870 -0.278 0.000 1.182 152 L CA -0.098 54.494 54.840 -0.413 0.000 0.997 152 L CB 0.481 41.957 42.059 -0.972 0.000 1.354 152 L HN 0.497 nan 8.230 nan 0.000 0.569 153 D N 0.574 120.896 120.400 -0.131 0.000 2.342 153 D HA 0.248 4.886 4.640 -0.004 0.000 0.243 153 D C -0.216 176.034 176.300 -0.082 0.000 1.019 153 D CA -0.518 53.468 54.000 -0.023 0.000 0.864 153 D CB 1.417 42.242 40.800 0.042 0.000 1.315 153 D HN -0.039 nan 8.370 nan 0.000 0.468 154 N N 0.871 119.507 118.700 -0.106 0.000 2.738 154 N HA -0.176 4.562 4.740 -0.004 0.000 0.249 154 N C -0.785 174.577 175.510 -0.246 0.000 1.047 154 N CA 0.649 53.593 53.050 -0.177 0.000 0.707 154 N CB -1.224 37.180 38.487 -0.139 0.000 0.937 154 N HN 0.444 nan 8.380 nan 0.000 0.545 155 L N 0.357 121.431 121.223 -0.248 0.000 2.330 155 L HA 0.440 4.778 4.340 -0.004 0.000 0.271 155 L C 0.534 177.254 176.870 -0.250 0.000 1.013 155 L CA -0.754 53.958 54.840 -0.213 0.000 0.816 155 L CB 1.485 43.461 42.059 -0.138 0.000 1.287 155 L HN 0.107 nan 8.230 nan 0.000 0.435 156 H N 1.970 120.951 119.070 -0.149 0.000 2.685 156 H HA 0.386 4.939 4.556 -0.005 0.000 0.307 156 H C -1.065 174.229 175.328 -0.056 0.000 1.017 156 H CA -0.434 55.528 56.048 -0.143 0.000 1.237 156 H CB 1.726 31.541 29.762 0.088 0.000 1.409 156 H HN 0.175 nan 8.280 nan 0.000 0.488 157 V N 2.530 122.414 119.914 -0.050 0.000 2.417 157 V HA 0.510 4.628 4.120 -0.004 0.000 0.291 157 V C 0.327 176.541 176.094 0.200 0.000 1.024 157 V CA -0.787 61.567 62.300 0.090 0.000 0.861 157 V CB 1.462 33.341 31.823 0.094 0.000 0.985 157 V HN 0.848 nan 8.190 nan 0.000 0.436 158 A N 5.986 128.965 122.820 0.265 0.000 2.317 158 A HA 0.908 5.226 4.320 -0.004 0.000 0.327 158 A C -0.564 177.202 177.584 0.303 0.000 1.178 158 A CA -0.587 51.628 52.037 0.295 0.000 0.817 158 A CB 1.080 20.209 19.000 0.217 0.000 1.189 158 A HN 0.823 nan 8.150 nan 0.000 0.489 159 M N 2.625 122.437 119.600 0.354 0.000 2.253 159 M HA 0.514 4.992 4.480 -0.004 0.000 0.314 159 M C -1.289 175.207 176.300 0.327 0.000 1.019 159 M CA -0.382 55.145 55.300 0.378 0.000 0.932 159 M CB 2.034 34.901 32.600 0.446 0.000 1.606 159 M HN 0.448 nan 8.290 nan 0.000 0.430 160 V N 2.526 122.590 119.914 0.251 0.000 2.914 160 V HA 0.980 5.098 4.120 -0.004 0.000 0.314 160 V C 0.397 176.561 176.094 0.117 0.000 1.084 160 V CA 0.138 62.559 62.300 0.202 0.000 0.963 160 V CB 1.554 33.497 31.823 0.199 0.000 1.025 160 V HN 1.095 nan 8.190 nan 0.000 0.432 161 G N 3.228 112.061 108.800 0.055 0.000 2.659 161 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.214 161 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.214 161 G C -0.453 174.410 174.900 -0.061 0.000 1.191 161 G CA 0.145 45.230 45.100 -0.024 0.000 1.141 161 G HN 0.793 nan 8.290 nan 0.000 0.581 162 D N 2.050 122.436 120.400 -0.024 0.000 2.619 162 D HA 0.449 5.086 4.640 -0.004 0.000 0.224 162 D C 1.935 178.212 176.300 -0.039 0.000 1.133 162 D CA -0.177 53.815 54.000 -0.013 0.000 1.017 162 D CB -0.495 40.333 40.800 0.046 0.000 1.077 162 D HN 0.392 nan 8.370 nan 0.000 0.503 163 L N 1.620 122.801 121.223 -0.070 0.000 2.465 163 L HA -0.035 4.302 4.340 -0.004 0.000 0.224 163 L C 2.238 179.055 176.870 -0.089 0.000 1.145 163 L CA 0.529 55.306 54.840 -0.106 0.000 0.834 163 L CB -0.105 41.860 42.059 -0.155 0.000 0.944 163 L HN 0.221 nan 8.230 nan 0.000 0.451 164 K N 0.016 120.333 120.400 -0.138 0.000 2.044 164 K HA -0.127 4.191 4.320 -0.004 0.000 0.204 164 K C 1.525 177.987 176.600 -0.229 0.000 1.049 164 K CA 1.469 57.592 56.287 -0.273 0.000 0.945 164 K CB 0.041 32.240 32.500 -0.501 0.000 0.724 164 K HN 0.136 nan 8.250 nan 0.000 0.440 165 Y N -0.493 119.834 120.300 0.044 0.000 2.444 165 Y HA 0.317 4.865 4.550 -0.004 0.000 0.249 165 Y C 0.831 176.674 175.900 -0.096 0.000 1.134 165 Y CA -0.265 57.858 58.100 0.039 0.000 1.261 165 Y CB 0.489 38.962 38.460 0.021 0.000 1.143 165 Y HN 0.004 nan 8.280 nan 0.000 0.523 166 G N 1.690 110.438 108.800 -0.087 0.000 2.363 166 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.285 166 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.285 166 G C 1.195 175.830 174.900 -0.443 0.000 1.084 166 G CA -0.235 44.757 45.100 -0.180 0.000 1.216 166 G HN 0.343 nan 8.290 nan 0.000 0.429 167 R N 1.692 122.076 120.500 -0.192 0.000 2.119 167 R HA -0.199 4.139 4.340 -0.004 0.000 0.246 167 R C 2.604 178.866 176.300 -0.063 0.000 1.146 167 R CA 2.383 58.432 56.100 -0.085 0.000 0.962 167 R CB -0.523 29.819 30.300 0.070 0.000 0.863 167 R HN 0.618 nan 8.270 nan 0.000 0.442 168 T N -1.126 113.417 114.554 -0.019 0.000 2.737 168 T HA -0.104 4.244 4.350 -0.004 0.000 0.265 168 T C 2.060 176.726 174.700 -0.057 0.000 1.038 168 T CA 1.485 63.599 62.100 0.022 0.000 1.144 168 T CB -0.909 68.038 68.868 0.133 0.000 0.866 168 T HN 0.247 nan 8.240 nan 0.000 0.434 169 V N 0.581 120.436 119.914 -0.099 0.000 2.407 169 V HA -0.174 3.944 4.120 -0.004 0.000 0.248 169 V C 2.581 178.613 176.094 -0.103 0.000 1.055 169 V CA 1.690 63.914 62.300 -0.126 0.000 1.049 169 V CB -1.289 30.490 31.823 -0.073 0.000 0.662 169 V HN 0.493 nan 8.190 nan 0.000 0.455 170 H N 1.203 120.220 119.070 -0.088 0.000 2.357 170 H HA 0.048 4.602 4.556 -0.004 0.000 0.301 170 H C 2.673 177.968 175.328 -0.056 0.000 1.082 170 H CA 1.649 57.637 56.048 -0.099 0.000 1.342 170 H CB -0.857 28.881 29.762 -0.041 0.000 1.389 170 H HN 0.536 nan 8.280 nan 0.000 0.511 171 S N 0.971 116.716 115.700 0.075 0.000 2.356 171 S HA -0.107 4.360 4.470 -0.004 0.000 0.223 171 S C 2.297 176.901 174.600 0.006 0.000 1.032 171 S CA 0.913 59.142 58.200 0.049 0.000 1.005 171 S CB -0.399 62.829 63.200 0.047 0.000 0.867 171 S HN 0.115 nan 8.310 nan 0.000 0.449 172 L N 1.736 122.926 121.223 -0.055 0.000 2.093 172 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 172 L C 2.346 179.174 176.870 -0.070 0.000 1.085 172 L CA 1.690 56.477 54.840 -0.090 0.000 0.755 172 L CB -1.238 40.663 42.059 -0.264 0.000 0.904 172 L HN 0.245 nan 8.230 nan 0.000 0.435 173 T N -1.073 113.401 114.554 -0.134 0.000 2.708 173 T HA -0.230 4.118 4.350 -0.004 0.000 0.266 173 T C 1.803 176.433 174.700 -0.116 0.000 1.037 173 T CA 1.615 63.556 62.100 -0.266 0.000 1.146 173 T CB -0.200 68.478 68.868 -0.317 0.000 0.865 173 T HN 0.435 nan 8.240 nan 0.000 0.435 174 Q N 0.632 120.409 119.800 -0.040 0.000 2.045 174 Q HA -0.139 4.199 4.340 -0.004 0.000 0.206 174 Q C 2.804 178.839 176.000 0.060 0.000 0.991 174 Q CA 1.629 57.439 55.803 0.012 0.000 0.851 174 Q CB -0.428 28.327 28.738 0.028 0.000 0.911 174 Q HN 0.573 nan 8.270 nan 0.000 0.418 175 A N 1.010 123.881 122.820 0.084 0.000 1.865 175 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 175 A C 2.034 179.792 177.584 0.290 0.000 1.191 175 A CA 1.393 53.525 52.037 0.159 0.000 0.623 175 A CB -0.820 18.272 19.000 0.155 0.000 0.826 175 A HN 0.331 nan 8.150 nan 0.000 0.444 176 L N -0.823 120.582 121.223 0.302 0.000 2.465 176 L HA -0.039 4.299 4.340 -0.004 0.000 0.224 176 L C 2.329 179.479 176.870 0.467 0.000 1.145 176 L CA 0.493 55.609 54.840 0.461 0.000 0.834 176 L CB -0.214 42.135 42.059 0.484 0.000 0.944 176 L HN 0.432 nan 8.230 nan 0.000 0.451 177 A N -0.581 122.422 122.820 0.305 0.000 2.327 177 A HA 0.049 4.367 4.320 -0.004 0.000 0.228 177 A C 1.642 179.286 177.584 0.099 0.000 1.275 177 A CA 0.173 52.349 52.037 0.230 0.000 0.875 177 A CB -0.223 18.865 19.000 0.147 0.000 0.925 177 A HN 0.288 nan 8.150 nan 0.000 0.493 178 K N -1.079 119.334 120.400 0.020 0.000 2.358 178 K HA 0.290 4.607 4.320 -0.004 0.000 0.200 178 K C -0.960 175.353 176.600 -0.479 0.000 1.030 178 K CA 0.030 56.171 56.287 -0.244 0.000 1.097 178 K CB 0.452 32.734 32.500 -0.364 0.000 0.862 178 K HN 0.441 nan 8.250 nan 0.000 0.534 179 F N 1.136 121.121 119.950 0.059 0.000 2.575 179 F HA 0.262 4.787 4.527 -0.004 0.000 0.330 179 F C 0.316 176.127 175.800 0.019 0.000 1.056 179 F CA -1.241 56.780 58.000 0.034 0.000 0.964 179 F CB 1.011 40.029 39.000 0.030 0.000 1.258 179 F HN -0.164 nan 8.300 nan 0.000 0.484 180 D N 0.457 120.964 120.400 0.179 0.000 2.210 180 D HA 0.402 5.039 4.640 -0.004 0.000 0.249 180 D C 0.922 177.238 176.300 0.026 0.000 1.078 180 D CA 0.497 54.542 54.000 0.076 0.000 0.875 180 D CB 1.569 42.400 40.800 0.051 0.000 1.175 180 D HN 0.817 nan 8.370 nan 0.000 0.440 181 G N 2.268 111.061 108.800 -0.011 0.000 2.176 181 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.253 181 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.253 181 G C 0.318 175.127 174.900 -0.152 0.000 0.979 181 G CA -0.429 44.628 45.100 -0.071 0.000 0.641 181 G HN 0.492 nan 8.290 nan 0.000 0.530 182 N N 0.272 118.871 118.700 -0.168 0.000 2.518 182 N HA 0.481 5.218 4.740 -0.004 0.000 0.266 182 N C 0.273 175.499 175.510 -0.475 0.000 1.196 182 N CA 0.181 53.004 53.050 -0.378 0.000 0.947 182 N CB 1.173 39.395 38.487 -0.442 0.000 1.098 182 N HN 0.526 nan 8.380 nan 0.000 0.450 183 R N 1.723 121.834 120.500 -0.648 0.000 2.476 183 R HA 0.429 4.767 4.340 -0.004 0.000 0.305 183 R C -1.669 174.094 176.300 -0.896 0.000 0.965 183 R CA -0.383 55.376 56.100 -0.570 0.000 0.867 183 R CB 0.310 30.407 30.300 -0.339 0.000 1.176 183 R HN 0.368 nan 8.270 nan 0.000 0.447 184 F N 4.158 123.824 119.950 -0.474 0.000 2.469 184 F HA 0.452 4.977 4.527 -0.003 0.000 0.332 184 F C -0.594 174.691 175.800 -0.859 0.000 1.103 184 F CA -0.608 56.998 58.000 -0.657 0.000 0.979 184 F CB 1.576 40.136 39.000 -0.733 0.000 1.137 184 F HN 0.407 nan 8.300 nan 0.000 0.463 185 Y N 2.772 122.963 120.300 -0.181 0.000 2.345 185 Y HA 0.444 4.992 4.550 -0.004 0.000 0.331 185 Y C -0.931 174.953 175.900 -0.027 0.000 0.959 185 Y CA -0.998 57.049 58.100 -0.089 0.000 1.204 185 Y CB 0.781 39.148 38.460 -0.154 0.000 1.135 185 Y HN 0.337 nan 8.280 nan 0.000 0.477 186 F N 4.471 124.677 119.950 0.428 0.000 2.391 186 F HA 0.458 4.984 4.527 -0.003 0.000 0.359 186 F C -0.290 175.689 175.800 0.297 0.000 1.122 186 F CA -1.344 56.828 58.000 0.288 0.000 1.120 186 F CB 0.571 39.686 39.000 0.191 0.000 1.142 186 F HN 0.289 nan 8.300 nan 0.000 0.483 187 I N 3.660 124.494 120.570 0.441 0.000 2.390 187 I HA 0.662 4.829 4.170 -0.004 0.000 0.283 187 I C -0.231 176.095 176.117 0.348 0.000 1.016 187 I CA -0.007 61.539 61.300 0.410 0.000 1.151 187 I CB 0.934 39.147 38.000 0.355 0.000 1.293 187 I HN 0.694 nan 8.210 nan 0.000 0.458 188 A N 6.589 129.569 122.820 0.266 0.000 2.594 188 A HA 0.932 5.249 4.320 -0.004 0.000 0.291 188 A C -2.942 174.535 177.584 -0.179 0.000 1.105 188 A CA -1.559 50.445 52.037 -0.056 0.000 0.694 188 A CB 1.166 20.140 19.000 -0.043 0.000 1.291 188 A HN 0.345 nan 8.150 nan 0.000 0.410 189 P HA 0.122 nan 4.420 nan 0.000 0.269 189 P C 0.262 177.526 177.300 -0.059 0.000 1.209 189 P CA -0.094 62.863 63.100 -0.239 0.000 0.776 189 P CB 0.632 32.156 31.700 -0.293 0.000 0.876 190 D N 2.676 123.085 120.400 0.015 0.000 2.149 190 D HA -0.236 4.402 4.640 -0.004 0.000 0.194 190 D C 1.527 177.821 176.300 -0.010 0.000 1.001 190 D CA 2.016 56.028 54.000 0.019 0.000 0.849 190 D CB -0.140 40.683 40.800 0.038 0.000 0.939 190 D HN 0.365 nan 8.370 nan 0.000 0.449 191 A N -0.086 122.730 122.820 -0.008 0.000 2.125 191 A HA -0.008 4.310 4.320 -0.004 0.000 0.219 191 A C 1.692 179.264 177.584 -0.020 0.000 1.156 191 A CA 0.649 52.685 52.037 -0.001 0.000 0.671 191 A CB -0.163 18.850 19.000 0.023 0.000 0.794 191 A HN 0.389 nan 8.150 nan 0.000 0.459 192 L N -0.701 120.487 121.223 -0.057 0.000 3.025 192 L HA 0.434 4.772 4.340 -0.004 0.000 0.307 192 L C 0.404 177.200 176.870 -0.124 0.000 1.303 192 L CA -0.489 54.300 54.840 -0.085 0.000 0.817 192 L CB 0.408 42.439 42.059 -0.048 0.000 1.227 192 L HN 0.243 nan 8.230 nan 0.000 0.571 193 A N 0.497 123.235 122.820 -0.136 0.000 2.259 193 A HA 0.613 4.930 4.320 -0.004 0.000 0.278 193 A C 0.008 177.442 177.584 -0.250 0.000 1.107 193 A CA -0.449 51.497 52.037 -0.151 0.000 0.828 193 A CB 0.530 19.464 19.000 -0.110 0.000 1.111 193 A HN 0.338 nan 8.150 nan 0.000 0.498 194 M N 1.452 120.847 119.600 -0.341 0.000 2.227 194 M HA 0.308 4.785 4.480 -0.004 0.000 0.349 194 M C -2.261 173.726 176.300 -0.523 0.000 1.443 194 M CA -2.293 52.688 55.300 -0.530 0.000 1.110 194 M CB -0.201 31.842 32.600 -0.928 0.000 1.773 194 M HN 0.265 nan 8.290 nan 0.000 0.463 195 P HA -0.031 nan 4.420 nan 0.000 0.265 195 P C 0.108 177.031 177.300 -0.628 0.000 1.187 195 P CA 0.174 62.888 63.100 -0.643 0.000 0.766 195 P CB 0.472 31.584 31.700 -0.979 0.000 0.820 196 E N 3.371 123.331 120.200 -0.400 0.000 2.086 196 E HA -0.267 4.080 4.350 -0.004 0.000 0.200 196 E C 1.659 178.098 176.600 -0.268 0.000 1.012 196 E CA 1.954 58.190 56.400 -0.273 0.000 0.812 196 E CB -1.004 28.625 29.700 -0.120 0.000 0.743 196 E HN 0.668 nan 8.360 nan 0.000 0.453 197 Y N -0.798 119.395 120.300 -0.178 0.000 2.256 197 Y HA -0.141 4.407 4.550 -0.004 0.000 0.288 197 Y C 1.917 177.704 175.900 -0.187 0.000 1.155 197 Y CA 0.843 58.849 58.100 -0.157 0.000 1.203 197 Y CB -0.397 37.977 38.460 -0.143 0.000 0.980 197 Y HN -0.003 nan 8.280 nan 0.000 0.530 198 I N 1.217 121.484 120.570 -0.506 0.000 2.179 198 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 198 I C 2.488 178.416 176.117 -0.315 0.000 1.088 198 I CA 1.456 62.538 61.300 -0.363 0.000 1.357 198 I CB -1.187 36.474 38.000 -0.566 0.000 1.051 198 I HN 0.423 nan 8.210 nan 0.000 0.409 199 L N 0.209 121.163 121.223 -0.447 0.000 2.017 199 L HA -0.235 4.103 4.340 -0.004 0.000 0.208 199 L C 2.268 179.048 176.870 -0.150 0.000 1.073 199 L CA 1.398 55.937 54.840 -0.503 0.000 0.745 199 L CB -0.755 40.923 42.059 -0.634 0.000 0.894 199 L HN 0.204 nan 8.230 nan 0.000 0.432 200 D N -0.305 120.056 120.400 -0.065 0.000 2.144 200 D HA -0.217 4.421 4.640 -0.004 0.000 0.199 200 D C 2.143 178.473 176.300 0.050 0.000 0.984 200 D CA 1.137 55.158 54.000 0.035 0.000 0.834 200 D CB -0.132 40.690 40.800 0.036 0.000 0.955 200 D HN 0.250 nan 8.370 nan 0.000 0.465 201 M N 0.370 119.987 119.600 0.028 0.000 2.117 201 M HA -0.139 4.339 4.480 -0.004 0.000 0.262 201 M C 1.991 178.329 176.300 0.063 0.000 1.065 201 M CA 1.131 56.456 55.300 0.041 0.000 1.114 201 M CB -0.325 32.294 32.600 0.032 0.000 1.361 201 M HN 0.002 nan 8.290 nan 0.000 0.408 202 L N 0.233 121.490 121.223 0.056 0.000 2.079 202 L HA -0.266 4.072 4.340 -0.004 0.000 0.210 202 L C 2.068 179.077 176.870 0.231 0.000 1.081 202 L CA 1.370 56.297 54.840 0.144 0.000 0.752 202 L CB -0.968 41.158 42.059 0.112 0.000 0.896 202 L HN 0.306 nan 8.230 nan 0.000 0.433 203 D N -0.152 120.390 120.400 0.236 0.000 2.149 203 D HA -0.145 4.493 4.640 -0.004 0.000 0.201 203 D C 2.074 178.454 176.300 0.134 0.000 0.972 203 D CA 0.889 55.023 54.000 0.224 0.000 0.835 203 D CB -0.014 40.923 40.800 0.228 0.000 0.966 203 D HN 0.359 nan 8.370 nan 0.000 0.476 204 E N 0.432 120.693 120.200 0.101 0.000 2.209 204 E HA -0.152 4.196 4.350 -0.004 0.000 0.196 204 E C 1.373 178.012 176.600 0.064 0.000 0.993 204 E CA 0.823 57.265 56.400 0.069 0.000 0.819 204 E CB 0.077 29.808 29.700 0.052 0.000 0.745 204 E HN 0.233 nan 8.360 nan 0.000 0.477 205 K N -0.842 119.606 120.400 0.080 0.000 2.374 205 K HA 0.114 4.432 4.320 -0.004 0.000 0.196 205 K C 0.811 177.457 176.600 0.077 0.000 1.023 205 K CA 0.409 56.739 56.287 0.071 0.000 1.103 205 K CB 0.997 33.544 32.500 0.078 0.000 0.848 205 K HN 0.164 nan 8.250 nan 0.000 0.528 206 G N 2.168 111.021 108.800 0.089 0.000 2.176 206 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.252 206 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.252 206 G C -0.009 174.948 174.900 0.094 0.000 1.024 206 G CA -0.152 44.995 45.100 0.077 0.000 0.755 206 G HN 0.250 nan 8.290 nan 0.000 0.507 207 I N 1.139 121.804 120.570 0.159 0.000 2.371 207 I HA 0.504 4.672 4.170 -0.004 0.000 0.290 207 I C 1.023 177.278 176.117 0.231 0.000 1.028 207 I CA -0.251 61.166 61.300 0.195 0.000 1.345 207 I CB 1.488 39.659 38.000 0.284 0.000 1.407 207 I HN 0.293 nan 8.210 nan 0.000 0.501 208 A N 8.948 131.830 122.820 0.103 0.000 2.362 208 A HA 0.457 4.774 4.320 -0.004 0.000 0.276 208 A C -0.627 177.020 177.584 0.104 0.000 1.153 208 A CA -0.340 51.710 52.037 0.021 0.000 0.813 208 A CB 0.200 19.165 19.000 -0.058 0.000 1.081 208 A HN 0.864 nan 8.150 nan 0.000 0.507 209 W N 1.353 122.657 121.300 0.007 0.000 3.031 209 W HA 0.724 5.382 4.660 -0.003 0.000 0.337 209 W C -0.934 175.598 176.519 0.021 0.000 1.187 209 W CA -0.508 56.811 57.345 -0.043 0.000 1.166 209 W CB 1.184 30.709 29.460 0.109 0.000 1.437 209 W HN 1.002 nan 8.180 nan 0.000 0.551 210 S N 1.332 117.269 115.700 0.395 0.000 2.537 210 S HA 0.669 5.136 4.470 -0.004 0.000 0.270 210 S C -1.229 173.744 174.600 0.621 0.000 1.142 210 S CA -1.001 57.425 58.200 0.378 0.000 0.870 210 S CB 1.855 65.195 63.200 0.232 0.000 1.112 210 S HN 0.520 nan 8.310 nan 0.000 0.466 211 L N 2.704 124.239 121.223 0.520 0.000 2.305 211 L HA 0.603 4.941 4.340 -0.004 0.000 0.281 211 L C -0.396 176.632 176.870 0.262 0.000 1.085 211 L CA -0.393 54.735 54.840 0.481 0.000 0.813 211 L CB 0.401 42.697 42.059 0.395 0.000 1.157 211 L HN 0.746 nan 8.230 nan 0.000 0.436 212 H N -0.415 118.810 119.070 0.258 0.000 2.821 212 H HA 0.325 4.879 4.556 -0.004 0.000 0.373 212 H C 0.366 175.798 175.328 0.172 0.000 1.165 212 H CA -0.558 55.591 56.048 0.169 0.000 1.154 212 H CB 2.005 31.842 29.762 0.125 0.000 1.765 212 H HN 0.535 nan 8.280 nan 0.000 0.549 213 S N 0.188 116.018 115.700 0.216 0.000 2.388 213 S HA 0.027 4.494 4.470 -0.004 0.000 0.223 213 S C 0.501 175.089 174.600 -0.021 0.000 1.034 213 S CA 0.612 58.890 58.200 0.130 0.000 0.963 213 S CB 0.119 63.348 63.200 0.048 0.000 0.827 213 S HN 0.648 nan 8.310 nan 0.000 0.481 214 S N -0.476 115.187 115.700 -0.062 0.000 2.651 214 S HA 0.620 5.088 4.470 -0.004 0.000 0.279 214 S C 0.674 175.228 174.600 -0.077 0.000 1.148 214 S CA -0.887 57.173 58.200 -0.233 0.000 0.837 214 S CB 0.665 63.675 63.200 -0.317 0.000 1.138 214 S HN 0.090 nan 8.310 nan 0.000 0.478 215 I N 1.465 121.984 120.570 -0.086 0.000 2.179 215 I HA -0.161 4.006 4.170 -0.004 0.000 0.242 215 I C 2.638 178.705 176.117 -0.083 0.000 1.088 215 I CA 1.692 62.963 61.300 -0.049 0.000 1.357 215 I CB -0.437 37.554 38.000 -0.014 0.000 1.051 215 I HN 0.866 nan 8.210 nan 0.000 0.409 216 E N 1.511 121.664 120.200 -0.078 0.000 2.463 216 E HA -0.255 4.092 4.350 -0.004 0.000 0.201 216 E C 1.422 177.979 176.600 -0.071 0.000 1.045 216 E CA 1.066 57.428 56.400 -0.062 0.000 0.872 216 E CB -0.546 29.131 29.700 -0.038 0.000 0.797 216 E HN 0.598 nan 8.360 nan 0.000 0.538 217 E N 0.319 120.475 120.200 -0.074 0.000 2.285 217 E HA -0.073 4.274 4.350 -0.004 0.000 0.194 217 E C 1.784 178.281 176.600 -0.171 0.000 0.997 217 E CA 1.250 57.620 56.400 -0.049 0.000 0.845 217 E CB 0.385 30.135 29.700 0.083 0.000 0.782 217 E HN 0.339 nan 8.360 nan 0.000 0.491 218 V N -3.205 116.525 119.914 -0.307 0.000 3.548 218 V HA 0.089 4.207 4.120 -0.004 0.000 0.279 218 V C 1.765 177.646 176.094 -0.356 0.000 1.446 218 V CA -0.048 61.938 62.300 -0.522 0.000 1.023 218 V CB 0.415 31.739 31.823 -0.831 0.000 0.820 218 V HN 0.075 nan 8.190 nan 0.000 0.438 219 M N 3.471 122.942 119.600 -0.214 0.000 2.152 219 M HA -0.270 4.207 4.480 -0.004 0.000 0.251 219 M C 1.929 178.137 176.300 -0.153 0.000 1.080 219 M CA 2.796 58.008 55.300 -0.146 0.000 1.079 219 M CB -1.098 31.453 32.600 -0.081 0.000 1.317 219 M HN 0.541 nan 8.290 nan 0.000 0.404 220 A N -1.797 120.929 122.820 -0.157 0.000 2.119 220 A HA -0.057 4.261 4.320 -0.004 0.000 0.216 220 A C 1.903 179.383 177.584 -0.173 0.000 1.152 220 A CA 1.450 53.404 52.037 -0.138 0.000 0.708 220 A CB -0.617 18.315 19.000 -0.114 0.000 0.805 220 A HN 0.714 nan 8.150 nan 0.000 0.460 221 E N -0.780 119.262 120.200 -0.264 0.000 2.340 221 E HA 0.113 4.460 4.350 -0.004 0.000 0.194 221 E C -0.248 176.145 176.600 -0.344 0.000 0.996 221 E CA -0.120 56.065 56.400 -0.359 0.000 0.869 221 E CB 0.302 29.714 29.700 -0.479 0.000 0.835 221 E HN 0.280 nan 8.360 nan 0.000 0.493 222 V N 2.688 122.478 119.914 -0.208 0.000 2.508 222 V HA -0.048 4.070 4.120 -0.004 0.000 0.281 222 V C 0.664 176.754 176.094 -0.008 0.000 1.041 222 V CA 0.309 62.579 62.300 -0.050 0.000 1.016 222 V CB 1.237 33.022 31.823 -0.063 0.000 0.984 222 V HN 0.164 nan 8.190 nan 0.000 0.478 223 D N 3.364 123.805 120.400 0.069 0.000 2.197 223 D HA 0.117 4.755 4.640 -0.004 0.000 0.212 223 D C 0.330 176.652 176.300 0.036 0.000 0.963 223 D CA 1.065 55.096 54.000 0.051 0.000 0.864 223 D CB 0.540 41.379 40.800 0.066 0.000 1.009 223 D HN 0.251 nan 8.370 nan 0.000 0.479 224 I N 1.715 122.329 120.570 0.073 0.000 2.509 224 I HA 0.225 4.393 4.170 -0.004 0.000 0.293 224 I C -0.439 175.766 176.117 0.146 0.000 1.020 224 I CA -0.593 60.769 61.300 0.103 0.000 1.088 224 I CB 2.653 40.726 38.000 0.121 0.000 1.267 224 I HN -0.065 nan 8.210 nan 0.000 0.430 225 L N 7.777 129.094 121.223 0.157 0.000 2.337 225 L HA 0.339 4.677 4.340 -0.004 0.000 0.269 225 L C -1.519 175.486 176.870 0.224 0.000 1.018 225 L CA -0.565 54.376 54.840 0.168 0.000 0.876 225 L CB 0.703 42.823 42.059 0.102 0.000 1.236 225 L HN 0.543 nan 8.230 nan 0.000 0.436 226 Y N 5.489 125.865 120.300 0.126 0.000 2.535 226 Y HA 0.310 4.857 4.550 -0.004 0.000 0.349 226 Y C 0.263 176.208 175.900 0.074 0.000 0.992 226 Y CA -0.378 57.786 58.100 0.106 0.000 1.248 226 Y CB 0.653 39.178 38.460 0.108 0.000 1.124 226 Y HN 0.477 nan 8.280 nan 0.000 0.520 227 M N 4.206 123.738 119.600 -0.114 0.000 2.314 227 M HA 0.265 4.743 4.480 -0.004 0.000 0.342 227 M C 0.093 176.158 176.300 -0.392 0.000 1.171 227 M CA -0.096 55.152 55.300 -0.087 0.000 1.098 227 M CB 1.428 34.059 32.600 0.051 0.000 1.559 227 M HN 0.548 nan 8.290 nan 0.000 0.459 228 T N 1.254 115.678 114.554 -0.216 0.000 2.916 228 T HA 0.632 4.979 4.350 -0.004 0.000 0.292 228 T C -0.808 173.827 174.700 -0.108 0.000 1.064 228 T CA -0.860 61.051 62.100 -0.315 0.000 1.011 228 T CB 1.360 70.168 68.868 -0.101 0.000 1.152 228 T HN 0.749 nan 8.240 nan 0.000 0.510 229 R N 2.216 122.685 120.500 -0.051 0.000 2.267 229 R HA 0.543 4.881 4.340 -0.004 0.000 0.319 229 R C -1.039 175.311 176.300 0.084 0.000 1.067 229 R CA -0.338 55.832 56.100 0.118 0.000 0.936 229 R CB -0.199 30.202 30.300 0.168 0.000 1.006 229 R HN 0.280 nan 8.270 nan 0.000 0.452 230 V N 5.186 125.169 119.914 0.116 0.000 2.470 230 V HA 0.095 4.213 4.120 -0.004 0.000 0.276 230 V C 0.441 176.623 176.094 0.147 0.000 1.040 230 V CA -0.205 62.178 62.300 0.138 0.000 1.008 230 V CB 0.783 32.716 31.823 0.183 0.000 0.990 230 V HN 0.757 nan 8.190 nan 0.000 0.477 231 Q N 4.058 123.903 119.800 0.076 0.000 2.349 231 Q HA 0.207 4.544 4.340 -0.004 0.000 0.254 231 Q C 0.559 176.492 176.000 -0.112 0.000 0.980 231 Q CA -0.535 55.259 55.803 -0.015 0.000 0.924 231 Q CB 1.538 30.265 28.738 -0.019 0.000 1.209 231 Q HN 0.638 nan 8.270 nan 0.000 0.445 232 K N 1.799 122.000 120.400 -0.331 0.000 2.020 232 K HA -0.249 4.069 4.320 -0.004 0.000 0.212 232 K C 1.655 178.072 176.600 -0.305 0.000 1.050 232 K CA 1.766 57.666 56.287 -0.645 0.000 0.929 232 K CB 0.031 32.146 32.500 -0.641 0.000 0.714 232 K HN 0.589 nan 8.250 nan 0.000 0.443 233 E N 1.427 121.514 120.200 -0.189 0.000 2.472 233 E HA -0.192 4.155 4.350 -0.004 0.000 0.200 233 E C 0.960 177.507 176.600 -0.088 0.000 1.046 233 E CA 0.945 57.274 56.400 -0.119 0.000 0.871 233 E CB -0.118 29.524 29.700 -0.096 0.000 0.806 233 E HN 0.373 nan 8.360 nan 0.000 0.533 234 R N 0.041 120.494 120.500 -0.078 0.000 2.359 234 R HA 0.281 4.618 4.340 -0.004 0.000 0.231 234 R C -0.179 176.117 176.300 -0.007 0.000 0.913 234 R CA -0.169 55.897 56.100 -0.057 0.000 1.075 234 R CB 0.329 30.592 30.300 -0.063 0.000 1.087 234 R HN 0.015 nan 8.270 nan 0.000 0.515 235 L N 0.448 121.668 121.223 -0.005 0.000 2.393 235 L HA 0.227 4.565 4.340 -0.004 0.000 0.260 235 L C -0.815 176.073 176.870 0.031 0.000 1.002 235 L CA -1.282 53.584 54.840 0.044 0.000 0.818 235 L CB 1.982 44.109 42.059 0.115 0.000 1.369 235 L HN -0.109 nan 8.230 nan 0.000 0.412 236 D N 2.853 123.282 120.400 0.049 0.000 2.424 236 D HA 0.147 4.785 4.640 -0.004 0.000 0.244 236 D C -1.820 174.522 176.300 0.070 0.000 1.134 236 D CA -0.925 53.100 54.000 0.043 0.000 0.881 236 D CB 1.352 42.178 40.800 0.043 0.000 1.191 236 D HN 0.264 nan 8.370 nan 0.000 0.445 237 P HA -0.186 nan 4.420 nan 0.000 0.218 237 P C 0.836 178.210 177.300 0.122 0.000 1.152 237 P CA 1.497 64.642 63.100 0.076 0.000 0.857 237 P CB 0.141 31.863 31.700 0.036 0.000 0.787 238 S N -1.101 114.652 115.700 0.087 0.000 2.436 238 S HA -0.108 4.360 4.470 -0.004 0.000 0.228 238 S C 1.896 176.547 174.600 0.085 0.000 1.014 238 S CA 0.672 58.919 58.200 0.077 0.000 0.950 238 S CB -0.586 62.646 63.200 0.052 0.000 0.784 238 S HN 0.335 nan 8.310 nan 0.000 0.504 239 E N 0.816 121.075 120.200 0.098 0.000 2.028 239 E HA -0.176 4.172 4.350 -0.004 0.000 0.190 239 E C 1.917 178.582 176.600 0.108 0.000 0.984 239 E CA 0.808 57.264 56.400 0.092 0.000 0.800 239 E CB -0.298 29.454 29.700 0.087 0.000 0.758 239 E HN 0.610 nan 8.360 nan 0.000 0.448 240 Y N 1.047 121.361 120.300 0.022 0.000 2.070 240 Y HA -0.249 4.299 4.550 -0.004 0.000 0.280 240 Y C 2.118 178.039 175.900 0.035 0.000 1.148 240 Y CA 2.348 60.460 58.100 0.021 0.000 1.125 240 Y CB -0.552 37.916 38.460 0.015 0.000 0.975 240 Y HN 0.121 nan 8.280 nan 0.000 0.492 241 A N 0.417 123.277 122.820 0.067 0.000 2.172 241 A HA -0.149 4.169 4.320 -0.004 0.000 0.216 241 A C 1.913 179.472 177.584 -0.041 0.000 1.154 241 A CA 1.375 53.398 52.037 -0.022 0.000 0.701 241 A CB -0.902 18.172 19.000 0.124 0.000 0.789 241 A HN 0.665 nan 8.150 nan 0.000 0.465 242 N N 0.778 119.470 118.700 -0.013 0.000 2.187 242 N HA -0.098 4.640 4.740 -0.004 0.000 0.191 242 N C 0.712 176.225 175.510 0.004 0.000 1.057 242 N CA 1.772 54.826 53.050 0.007 0.000 0.913 242 N CB -0.672 37.833 38.487 0.030 0.000 1.089 242 N HN 0.426 nan 8.380 nan 0.000 0.472 243 V N 2.700 122.636 119.914 0.037 0.000 5.529 243 V HA -0.302 3.816 4.120 -0.004 0.000 0.168 243 V C 1.565 177.710 176.094 0.085 0.000 0.728 243 V CA 1.194 63.558 62.300 0.107 0.000 0.548 243 V CB -2.212 29.733 31.823 0.203 0.000 0.171 243 V HN 0.850 nan 8.190 nan 0.000 0.394 244 K N 0.767 121.192 120.400 0.041 0.000 9.518 244 K HA -0.409 3.909 4.320 -0.004 0.000 0.502 244 K C 0.746 177.339 176.600 -0.011 0.000 0.517 244 K CA 3.537 59.829 56.287 0.009 0.000 1.743 244 K CB -1.644 30.855 32.500 -0.002 0.000 0.961 244 K HN 2.053 nan 8.250 nan 0.000 1.097 245 A N 1.702 124.504 122.820 -0.031 0.000 2.554 245 A HA 0.289 4.606 4.320 -0.004 0.000 0.266 245 A C -0.222 177.333 177.584 -0.048 0.000 0.938 245 A CA 0.586 52.598 52.037 -0.041 0.000 1.045 245 A CB 0.462 19.428 19.000 -0.056 0.000 1.198 245 A HN 0.494 nan 8.150 nan 0.000 0.528 246 Q N -2.033 117.760 119.800 -0.012 0.000 0.380 246 Q HA -0.214 4.124 4.340 -0.004 0.000 0.326 246 Q C -0.912 175.096 176.000 0.014 0.000 1.091 246 Q CA 1.355 57.208 55.803 0.084 0.000 0.214 246 Q CB -0.764 27.998 28.738 0.040 0.000 5.642 246 Q HN 0.646 nan 8.270 nan 0.000 0.305 247 F N 0.270 120.198 119.950 -0.035 0.000 2.739 247 F HA 0.366 4.891 4.527 -0.003 0.000 0.345 247 F C 0.433 176.227 175.800 -0.009 0.000 1.373 247 F CA -0.454 57.541 58.000 -0.008 0.000 1.160 247 F CB 0.731 39.736 39.000 0.009 0.000 1.137 247 F HN 0.268 nan 8.300 nan 0.000 0.524 248 V N -0.592 119.389 119.914 0.111 0.000 2.769 248 V HA 0.736 4.853 4.120 -0.004 0.000 0.312 248 V C -0.727 175.389 176.094 0.037 0.000 1.058 248 V CA -1.160 61.178 62.300 0.064 0.000 0.952 248 V CB 2.364 34.206 31.823 0.031 0.000 1.019 248 V HN 0.181 nan 8.190 nan 0.000 0.445 249 L N 3.063 124.303 121.223 0.028 0.000 2.322 249 L HA 0.796 5.134 4.340 -0.004 0.000 0.279 249 L C -0.114 176.760 176.870 0.007 0.000 1.036 249 L CA -0.191 54.660 54.840 0.018 0.000 0.807 249 L CB 1.420 43.498 42.059 0.032 0.000 1.226 249 L HN 0.994 nan 8.230 nan 0.000 0.433 250 R N 2.504 123.003 120.500 -0.002 0.000 2.808 250 R HA 0.670 5.008 4.340 -0.004 0.000 0.272 250 R C 0.491 176.784 176.300 -0.012 0.000 0.995 250 R CA 0.043 56.139 56.100 -0.006 0.000 0.917 250 R CB 1.896 32.184 30.300 -0.021 0.000 1.217 250 R HN 0.797 nan 8.270 nan 0.000 0.471 251 A N 0.693 123.511 122.820 -0.003 0.000 1.940 251 A HA -0.169 4.149 4.320 -0.004 0.000 0.219 251 A C 1.708 179.252 177.584 -0.066 0.000 1.176 251 A CA 2.165 54.202 52.037 0.001 0.000 0.631 251 A CB -0.704 18.306 19.000 0.017 0.000 0.814 251 A HN 0.800 nan 8.150 nan 0.000 0.446 252 S N 0.442 116.063 115.700 -0.133 0.000 2.423 252 S HA -0.145 4.322 4.470 -0.004 0.000 0.231 252 S C 1.121 175.364 174.600 -0.595 0.000 1.014 252 S CA 1.258 59.273 58.200 -0.308 0.000 0.965 252 S CB -0.468 62.593 63.200 -0.231 0.000 0.785 252 S HN 0.556 nan 8.310 nan 0.000 0.495 253 D N 1.959 122.175 120.400 -0.307 0.000 2.312 253 D HA 0.069 4.707 4.640 -0.004 0.000 0.211 253 D C 1.460 177.684 176.300 -0.126 0.000 0.964 253 D CA 0.560 54.434 54.000 -0.210 0.000 0.877 253 D CB -0.349 40.395 40.800 -0.094 0.000 0.924 253 D HN 0.426 nan 8.370 nan 0.000 0.515 254 L N 1.182 122.340 121.223 -0.109 0.000 2.599 254 L HA -0.004 4.334 4.340 -0.004 0.000 0.230 254 L C 1.857 178.762 176.870 0.057 0.000 1.141 254 L CA 0.074 54.892 54.840 -0.036 0.000 0.877 254 L CB -0.442 41.640 42.059 0.038 0.000 1.009 254 L HN 0.123 nan 8.230 nan 0.000 0.447 255 H N -0.328 118.750 119.070 0.013 0.000 2.457 255 H HA -0.072 4.482 4.556 -0.003 0.000 0.294 255 H C 1.191 176.523 175.328 0.006 0.000 1.064 255 H CA 1.104 57.166 56.048 0.024 0.000 1.330 255 H CB -0.772 28.998 29.762 0.014 0.000 1.395 255 H HN 0.435 nan 8.280 nan 0.000 0.541 256 N N 0.700 119.559 118.700 0.265 0.000 2.328 256 N HA 0.298 5.035 4.740 -0.004 0.000 0.247 256 N C -0.234 175.275 175.510 -0.003 0.000 1.165 256 N CA 0.202 53.275 53.050 0.037 0.000 0.873 256 N CB 0.341 38.795 38.487 -0.054 0.000 1.125 256 N HN 0.420 nan 8.380 nan 0.000 0.513 257 A N 0.942 123.751 122.820 -0.019 0.000 2.310 257 A HA 0.374 4.691 4.320 -0.004 0.000 0.299 257 A C 0.360 177.899 177.584 -0.074 0.000 1.147 257 A CA -0.600 51.359 52.037 -0.131 0.000 0.818 257 A CB 1.013 19.797 19.000 -0.361 0.000 1.096 257 A HN 0.223 nan 8.150 nan 0.000 0.495 258 K N 0.973 121.330 120.400 -0.071 0.000 2.397 258 K HA 0.202 4.520 4.320 -0.004 0.000 0.265 258 K C 1.461 178.112 176.600 0.085 0.000 0.982 258 K CA 0.356 56.639 56.287 -0.006 0.000 0.931 258 K CB 0.464 32.954 32.500 -0.017 0.000 0.943 258 K HN 0.755 nan 8.250 nan 0.000 0.501 259 A N 2.688 125.563 122.820 0.091 0.000 1.892 259 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 259 A C 1.642 179.282 177.584 0.094 0.000 1.188 259 A CA 2.146 54.248 52.037 0.107 0.000 0.631 259 A CB -0.679 18.341 19.000 0.033 0.000 0.822 259 A HN 0.949 nan 8.150 nan 0.000 0.447 260 N N -0.774 117.946 118.700 0.034 0.000 2.521 260 N HA -0.036 4.702 4.740 -0.004 0.000 0.188 260 N C 0.668 176.172 175.510 -0.010 0.000 1.146 260 N CA 0.274 53.313 53.050 -0.019 0.000 0.893 260 N CB -0.312 38.151 38.487 -0.040 0.000 0.975 260 N HN 0.452 nan 8.380 nan 0.000 0.451 261 M N 1.578 121.210 119.600 0.053 0.000 2.217 261 M HA 0.157 4.635 4.480 -0.004 0.000 0.354 261 M C -0.863 175.493 176.300 0.092 0.000 1.225 261 M CA 0.269 55.576 55.300 0.011 0.000 1.137 261 M CB 0.686 33.217 32.600 -0.115 0.000 1.576 261 M HN -0.115 nan 8.290 nan 0.000 0.461 262 K N 4.200 124.620 120.400 0.034 0.000 2.371 262 K HA 0.511 4.828 4.320 -0.004 0.000 0.251 262 K C -1.444 175.238 176.600 0.136 0.000 0.934 262 K CA -0.697 55.639 56.287 0.081 0.000 0.798 262 K CB 2.250 34.692 32.500 -0.097 0.000 1.204 262 K HN 0.535 nan 8.250 nan 0.000 0.427 263 V N 4.152 124.192 119.914 0.210 0.000 2.348 263 V HA 0.244 4.361 4.120 -0.004 0.000 0.270 263 V C -0.135 176.148 176.094 0.315 0.000 1.037 263 V CA -0.776 61.664 62.300 0.233 0.000 0.872 263 V CB 0.713 32.687 31.823 0.251 0.000 1.002 263 V HN 0.473 nan 8.190 nan 0.000 0.464 264 L N 4.734 126.101 121.223 0.239 0.000 2.344 264 L HA 0.691 5.028 4.340 -0.004 0.000 0.272 264 L C -0.128 176.697 176.870 -0.074 0.000 1.035 264 L CA -0.060 54.891 54.840 0.186 0.000 0.807 264 L CB 1.184 43.386 42.059 0.238 0.000 1.237 264 L HN 0.667 nan 8.230 nan 0.000 0.442 265 H N 3.158 122.093 119.070 -0.224 0.000 3.137 265 H HA 0.206 4.760 4.556 -0.004 0.000 0.336 265 H C -2.473 172.720 175.328 -0.226 0.000 1.055 265 H CA -1.097 54.723 56.048 -0.379 0.000 1.349 265 H CB 2.694 32.261 29.762 -0.325 0.000 1.939 265 H HN 0.333 nan 8.280 nan 0.000 0.487 266 P HA -0.077 nan 4.420 nan 0.000 0.219 266 P C 0.053 177.442 177.300 0.148 0.000 1.146 266 P CA 0.654 63.767 63.100 0.022 0.000 0.808 266 P CB 1.104 32.814 31.700 0.016 0.000 0.779 267 L N -2.970 118.448 121.223 0.326 0.000 0.584 267 L HA -0.087 4.251 4.340 -0.004 0.000 0.356 267 L C -2.012 174.954 176.870 0.159 0.000 0.953 267 L CA -0.938 54.030 54.840 0.214 0.000 1.223 267 L CB -2.119 40.006 42.059 0.110 0.000 0.011 267 L HN 0.065 nan 8.230 nan 0.000 0.091 268 P HA 0.054 nan 4.420 nan 0.000 0.267 268 P C -1.154 176.140 177.300 -0.009 0.000 1.195 268 P CA 0.167 63.296 63.100 0.047 0.000 0.773 268 P CB 0.643 32.370 31.700 0.045 0.000 0.837 269 R N 1.513 121.917 120.500 -0.159 0.000 2.744 269 R HA 0.551 4.889 4.340 -0.004 0.000 0.279 269 R C -1.008 175.204 176.300 -0.147 0.000 0.977 269 R CA -0.684 55.219 56.100 -0.327 0.000 0.906 269 R CB 1.958 31.819 30.300 -0.732 0.000 1.197 269 R HN 0.407 nan 8.270 nan 0.000 0.463 270 V N 2.765 122.615 119.914 -0.107 0.000 5.573 270 V HA 0.074 4.192 4.120 -0.004 0.000 0.108 270 V C 0.838 176.918 176.094 -0.024 0.000 1.080 270 V CA 1.082 63.359 62.300 -0.038 0.000 1.086 270 V CB 0.384 32.205 31.823 -0.003 0.000 1.574 270 V HN 0.896 nan 8.190 nan 0.000 0.634 271 D N 0.713 121.124 120.400 0.019 0.000 2.107 271 D HA -0.178 4.460 4.640 -0.004 0.000 0.204 271 D C 1.684 177.993 176.300 0.016 0.000 0.978 271 D CA 1.404 55.432 54.000 0.046 0.000 0.852 271 D CB -0.818 40.063 40.800 0.135 0.000 1.008 271 D HN 0.686 nan 8.370 nan 0.000 0.458 272 E N 1.636 121.852 120.200 0.027 0.000 2.333 272 E HA -0.147 4.200 4.350 -0.004 0.000 0.200 272 E C 0.905 177.490 176.600 -0.025 0.000 1.010 272 E CA 0.574 56.990 56.400 0.027 0.000 0.841 272 E CB -0.349 29.404 29.700 0.088 0.000 0.757 272 E HN 0.501 nan 8.360 nan 0.000 0.508 273 I N 0.776 121.280 120.570 -0.109 0.000 2.478 273 I HA 0.401 4.569 4.170 -0.004 0.000 0.287 273 I C -0.419 175.643 176.117 -0.092 0.000 1.042 273 I CA -0.994 60.229 61.300 -0.128 0.000 1.067 273 I CB 1.993 39.798 38.000 -0.325 0.000 1.233 273 I HN -0.019 nan 8.210 nan 0.000 0.431 274 A N 3.833 126.636 122.820 -0.028 0.000 2.316 274 A HA 0.382 4.699 4.320 -0.004 0.000 0.284 274 A C 1.226 178.823 177.584 0.022 0.000 1.115 274 A CA -0.195 51.839 52.037 -0.005 0.000 0.812 274 A CB 0.545 19.549 19.000 0.006 0.000 1.064 274 A HN 0.811 nan 8.150 nan 0.000 0.489 275 T N 1.062 115.637 114.554 0.035 0.000 2.751 275 T HA -0.224 4.123 4.350 -0.004 0.000 0.268 275 T C 1.231 175.979 174.700 0.078 0.000 1.045 275 T CA 2.489 64.630 62.100 0.068 0.000 1.142 275 T CB -0.510 68.390 68.868 0.054 0.000 0.851 275 T HN 0.922 nan 8.240 nan 0.000 0.474 276 D N 0.705 121.140 120.400 0.058 0.000 2.312 276 D HA -0.026 4.611 4.640 -0.004 0.000 0.211 276 D C 1.712 178.059 176.300 0.078 0.000 0.964 276 D CA 0.281 54.315 54.000 0.057 0.000 0.877 276 D CB -0.758 40.063 40.800 0.035 0.000 0.924 276 D HN 0.323 nan 8.370 nan 0.000 0.515 277 V N 0.904 120.877 119.914 0.098 0.000 2.913 277 V HA -0.148 3.970 4.120 -0.004 0.000 0.260 277 V C 1.444 177.646 176.094 0.181 0.000 1.098 277 V CA 1.490 63.874 62.300 0.140 0.000 1.121 277 V CB -0.428 31.485 31.823 0.149 0.000 0.714 277 V HN 0.086 nan 8.190 nan 0.000 0.487 278 D N 1.116 121.623 120.400 0.178 0.000 2.137 278 D HA -0.112 4.526 4.640 -0.004 0.000 0.202 278 D C 2.087 178.451 176.300 0.107 0.000 0.970 278 D CA 1.157 55.270 54.000 0.188 0.000 0.837 278 D CB -0.167 40.771 40.800 0.230 0.000 0.981 278 D HN 0.601 nan 8.370 nan 0.000 0.475 279 K N 1.003 121.454 120.400 0.086 0.000 2.505 279 K HA 0.030 4.347 4.320 -0.004 0.000 0.192 279 K C 0.295 176.922 176.600 0.045 0.000 1.025 279 K CA 0.070 56.389 56.287 0.055 0.000 1.086 279 K CB -0.138 32.388 32.500 0.044 0.000 0.840 279 K HN 0.032 nan 8.250 nan 0.000 0.514 280 T N -1.579 113.012 114.554 0.061 0.000 2.909 280 T HA 0.269 4.617 4.350 -0.004 0.000 0.286 280 T C -1.937 172.769 174.700 0.010 0.000 1.002 280 T CA -2.082 60.044 62.100 0.044 0.000 1.074 280 T CB 1.498 70.433 68.868 0.112 0.000 0.984 280 T HN -0.187 nan 8.240 nan 0.000 0.495 281 P HA -0.103 nan 4.420 nan 0.000 0.220 281 P C 0.681 177.935 177.300 -0.077 0.000 1.144 281 P CA 1.248 64.275 63.100 -0.122 0.000 0.800 281 P CB -0.190 31.348 31.700 -0.269 0.000 0.772 282 H N -1.480 117.649 119.070 0.098 0.000 2.539 282 H HA 0.332 4.886 4.556 -0.004 0.000 0.267 282 H C 0.742 176.161 175.328 0.152 0.000 0.982 282 H CA -0.233 55.874 56.048 0.098 0.000 1.146 282 H CB -0.059 29.746 29.762 0.071 0.000 1.382 282 H HN 0.048 nan 8.280 nan 0.000 0.577 283 A N 0.630 123.571 122.820 0.201 0.000 2.395 283 A HA -0.014 4.304 4.320 -0.004 0.000 0.286 283 A C 0.084 177.634 177.584 -0.056 0.000 1.193 283 A CA -0.176 51.836 52.037 -0.042 0.000 0.852 283 A CB -0.222 18.692 19.000 -0.145 0.000 1.118 283 A HN 0.741 nan 8.150 nan 0.000 0.524 284 W N 3.367 124.403 121.300 -0.441 0.000 2.304 284 W HA 0.078 4.737 4.660 -0.002 0.000 0.326 284 W C 0.191 176.543 176.519 -0.278 0.000 0.920 284 W CA 0.039 57.218 57.345 -0.277 0.000 1.518 284 W CB 0.370 29.784 29.460 -0.078 0.000 1.112 284 W HN 1.080 nan 8.180 nan 0.000 0.528 285 Y N -2.042 118.185 120.300 -0.121 0.000 2.314 285 Y HA -0.041 4.506 4.550 -0.004 0.000 0.293 285 Y C 1.818 177.555 175.900 -0.272 0.000 1.129 285 Y CA 0.828 58.800 58.100 -0.212 0.000 1.201 285 Y CB -1.555 36.710 38.460 -0.325 0.000 0.999 285 Y HN -0.271 nan 8.280 nan 0.000 0.541 286 F N 0.902 120.751 119.950 -0.169 0.000 2.206 286 F HA -0.093 4.431 4.527 -0.004 0.000 0.298 286 F C 2.201 177.880 175.800 -0.201 0.000 1.090 286 F CA 0.971 58.901 58.000 -0.116 0.000 1.323 286 F CB -0.939 37.977 39.000 -0.140 0.000 1.028 286 F HN 0.039 nan 8.300 nan 0.000 0.492 287 Q N 0.020 119.654 119.800 -0.275 0.000 2.167 287 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 287 Q C 2.177 178.102 176.000 -0.125 0.000 0.970 287 Q CA 1.297 56.885 55.803 -0.358 0.000 0.855 287 Q CB -0.511 27.652 28.738 -0.958 0.000 0.911 287 Q HN 0.517 nan 8.270 nan 0.000 0.438 288 Q N -0.096 119.657 119.800 -0.078 0.000 2.135 288 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 288 Q C 1.814 177.890 176.000 0.127 0.000 0.981 288 Q CA 1.495 57.372 55.803 0.122 0.000 0.856 288 Q CB -0.147 28.690 28.738 0.165 0.000 0.902 288 Q HN 0.435 nan 8.270 nan 0.000 0.425 289 A N 0.381 123.263 122.820 0.103 0.000 1.873 289 A HA -0.055 4.262 4.320 -0.004 0.000 0.215 289 A C 2.305 179.932 177.584 0.070 0.000 1.186 289 A CA 1.404 53.502 52.037 0.102 0.000 0.616 289 A CB -1.346 17.738 19.000 0.140 0.000 0.823 289 A HN 0.597 nan 8.150 nan 0.000 0.442 290 G N 0.098 108.942 108.800 0.073 0.000 2.469 290 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.219 290 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.219 290 G C 1.338 176.314 174.900 0.127 0.000 1.150 290 G CA 1.203 46.348 45.100 0.076 0.000 0.763 290 G HN 0.717 nan 8.290 nan 0.000 0.561 291 N N 0.596 119.431 118.700 0.225 0.000 2.550 291 N HA 0.014 4.752 4.740 -0.004 0.000 0.186 291 N C 2.247 177.861 175.510 0.174 0.000 1.110 291 N CA 0.236 53.512 53.050 0.375 0.000 0.912 291 N CB -0.048 38.759 38.487 0.533 0.000 0.968 291 N HN 0.354 nan 8.380 nan 0.000 0.448 292 G N 1.652 110.477 108.800 0.042 0.000 2.422 292 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.218 292 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.218 292 G C 1.397 176.171 174.900 -0.209 0.000 1.146 292 G CA 0.401 45.458 45.100 -0.072 0.000 0.769 292 G HN 0.142 nan 8.290 nan 0.000 0.547 293 I N 0.561 120.941 120.570 -0.316 0.000 2.127 293 I HA -0.088 4.079 4.170 -0.004 0.000 0.241 293 I C 2.572 178.303 176.117 -0.642 0.000 1.075 293 I CA 0.961 61.943 61.300 -0.529 0.000 1.334 293 I CB -1.388 36.167 38.000 -0.743 0.000 1.040 293 I HN 0.084 nan 8.210 nan 0.000 0.405 294 F N 1.235 121.127 119.950 -0.096 0.000 2.146 294 F HA -0.081 4.444 4.527 -0.004 0.000 0.298 294 F C 2.629 178.274 175.800 -0.258 0.000 1.096 294 F CA 1.096 58.984 58.000 -0.186 0.000 1.275 294 F CB -1.346 37.500 39.000 -0.257 0.000 1.008 294 F HN 0.017 nan 8.300 nan 0.000 0.480 295 A N 0.305 123.029 122.820 -0.161 0.000 1.845 295 A HA -0.199 4.119 4.320 -0.004 0.000 0.215 295 A C 2.266 179.770 177.584 -0.134 0.000 1.195 295 A CA 1.755 53.702 52.037 -0.150 0.000 0.616 295 A CB -0.703 18.249 19.000 -0.079 0.000 0.832 295 A HN 0.183 nan 8.150 nan 0.000 0.443 296 R N -0.080 120.298 120.500 -0.203 0.000 2.105 296 R HA -0.117 4.221 4.340 -0.004 0.000 0.239 296 R C 2.413 178.663 176.300 -0.082 0.000 1.135 296 R CA 1.815 57.779 56.100 -0.226 0.000 0.967 296 R CB -0.498 29.532 30.300 -0.451 0.000 0.861 296 R HN 0.752 nan 8.270 nan 0.000 0.442 297 Q N -0.802 118.942 119.800 -0.094 0.000 2.046 297 Q HA -0.068 4.270 4.340 -0.004 0.000 0.200 297 Q C 2.164 178.169 176.000 0.008 0.000 0.975 297 Q CA 1.503 57.287 55.803 -0.031 0.000 0.836 297 Q CB -0.199 28.523 28.738 -0.027 0.000 0.896 297 Q HN 0.406 nan 8.270 nan 0.000 0.428 298 A N 0.951 123.767 122.820 -0.007 0.000 1.865 298 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 298 A C 2.061 179.663 177.584 0.029 0.000 1.191 298 A CA 1.315 53.356 52.037 0.007 0.000 0.623 298 A CB -0.762 18.221 19.000 -0.027 0.000 0.826 298 A HN 0.309 nan 8.150 nan 0.000 0.444 299 L N -0.287 120.953 121.223 0.029 0.000 2.017 299 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 299 L C 2.434 179.354 176.870 0.084 0.000 1.073 299 L CA 1.620 56.497 54.840 0.062 0.000 0.745 299 L CB -0.432 41.671 42.059 0.074 0.000 0.894 299 L HN 0.429 nan 8.230 nan 0.000 0.432 300 L N -1.308 119.972 121.223 0.095 0.000 2.131 300 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 300 L C 2.579 179.494 176.870 0.075 0.000 1.092 300 L CA 1.055 55.950 54.840 0.092 0.000 0.759 300 L CB -0.858 41.262 42.059 0.101 0.000 0.903 300 L HN 0.343 nan 8.230 nan 0.000 0.435 301 A N 0.186 123.045 122.820 0.066 0.000 1.873 301 A HA -0.120 4.198 4.320 -0.004 0.000 0.215 301 A C 2.195 179.832 177.584 0.089 0.000 1.186 301 A CA 1.255 53.333 52.037 0.068 0.000 0.616 301 A CB -0.560 18.472 19.000 0.054 0.000 0.823 301 A HN 0.293 nan 8.150 nan 0.000 0.442 302 L N -0.646 120.629 121.223 0.088 0.000 2.056 302 L HA -0.125 4.213 4.340 -0.004 0.000 0.207 302 L C 2.477 179.440 176.870 0.156 0.000 1.078 302 L CA 1.038 55.946 54.840 0.113 0.000 0.749 302 L CB -0.493 41.619 42.059 0.088 0.000 0.901 302 L HN 0.208 nan 8.230 nan 0.000 0.433 303 V N -0.415 119.555 119.914 0.094 0.000 2.427 303 V HA -0.223 3.895 4.120 -0.004 0.000 0.248 303 V C 2.068 178.165 176.094 0.005 0.000 1.051 303 V CA 1.510 63.822 62.300 0.020 0.000 1.048 303 V CB -0.254 31.576 31.823 0.011 0.000 0.666 303 V HN 0.361 nan 8.190 nan 0.000 0.456 304 L N -0.881 120.400 121.223 0.096 0.000 2.585 304 L HA 0.216 4.553 4.340 -0.004 0.000 0.226 304 L C 0.655 177.686 176.870 0.269 0.000 1.113 304 L CA 0.303 55.223 54.840 0.134 0.000 0.876 304 L CB 0.029 42.141 42.059 0.088 0.000 1.072 304 L HN 0.323 nan 8.230 nan 0.000 0.468 305 N N -0.134 118.737 118.700 0.285 0.000 2.354 305 N HA 0.155 4.892 4.740 -0.004 0.000 0.287 305 N C 0.459 175.980 175.510 0.017 0.000 1.016 305 N CA -0.268 52.884 53.050 0.170 0.000 0.871 305 N CB 2.577 41.110 38.487 0.077 0.000 1.299 305 N HN -0.079 nan 8.380 nan 0.000 0.482 306 R N 1.561 121.848 120.500 -0.355 0.000 2.148 306 R HA -0.115 4.223 4.340 -0.004 0.000 0.230 306 R C -0.462 175.625 176.300 -0.355 0.000 1.120 306 R CA 1.843 57.470 56.100 -0.788 0.000 0.902 306 R CB -0.029 29.950 30.300 -0.535 0.000 0.839 306 R HN 0.569 nan 8.270 nan 0.000 0.431 307 D N -0.010 120.277 120.400 -0.188 0.000 2.344 307 D HA 0.216 4.854 4.640 -0.004 0.000 0.239 307 D C -1.268 175.003 176.300 -0.049 0.000 1.064 307 D CA -0.468 53.474 54.000 -0.096 0.000 0.829 307 D CB 1.744 42.498 40.800 -0.078 0.000 1.129 307 D HN 0.032 nan 8.370 nan 0.000 0.506 308 L N 2.970 124.184 121.223 -0.016 0.000 2.276 308 L HA 0.305 4.642 4.340 -0.004 0.000 0.286 308 L C -1.011 175.862 176.870 0.005 0.000 1.024 308 L CA -0.665 54.177 54.840 0.004 0.000 0.826 308 L CB 1.481 43.554 42.059 0.025 0.000 1.211 308 L HN 0.108 nan 8.230 nan 0.000 0.422 309 V N 6.989 126.906 119.914 0.004 0.000 2.364 309 V HA 0.556 4.674 4.120 -0.004 0.000 0.272 309 V C -0.165 175.936 176.094 0.011 0.000 1.036 309 V CA -0.254 62.049 62.300 0.005 0.000 0.880 309 V CB 0.951 32.775 31.823 0.002 0.000 0.991 309 V HN 0.681 nan 8.190 nan 0.000 0.460 310 L N 0.000 121.231 121.223 0.013 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.849 54.840 0.015 0.000 0.813 310 L CB 0.000 42.070 42.059 0.019 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502