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 3bk0_1_B DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.585 176.600 -0.026 0.000 0.988 34 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 34 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 35 E N 4.052 124.230 120.200 -0.038 0.000 2.413 35 E HA 0.161 4.514 4.350 0.005 0.000 0.263 35 E C -0.645 175.933 176.600 -0.037 0.000 1.015 35 E CA -0.292 56.090 56.400 -0.031 0.000 0.916 35 E CB 0.562 30.235 29.700 -0.046 0.000 0.947 35 E HN 0.529 nan 8.360 nan 0.000 0.440 36 L N 3.785 125.006 121.223 -0.003 0.000 2.371 36 L HA 0.172 4.515 4.340 0.005 0.000 0.272 36 L C 0.641 177.512 176.870 0.001 0.000 1.124 36 L CA -0.502 54.343 54.840 0.008 0.000 0.816 36 L CB 1.248 43.331 42.059 0.041 0.000 1.129 36 L HN 0.657 nan 8.230 nan 0.000 0.448 37 S N 1.541 117.239 115.700 -0.004 0.000 2.580 37 S HA 0.063 4.536 4.470 0.005 0.000 0.261 37 S C 1.101 175.766 174.600 0.108 0.000 1.366 37 S CA -0.229 57.984 58.200 0.023 0.000 0.996 37 S CB 0.297 63.536 63.200 0.066 0.000 0.902 37 S HN 0.381 nan 8.310 nan 0.000 0.566 38 F N 1.432 121.517 119.950 0.224 0.000 2.126 38 F HA 0.111 4.640 4.527 0.004 0.000 0.299 38 F C 2.782 178.649 175.800 0.111 0.000 1.096 38 F CA 1.135 59.199 58.000 0.108 0.000 1.255 38 F CB -1.612 37.416 39.000 0.047 0.000 0.997 38 F HN 0.785 nan 8.300 nan 0.000 0.479 39 G N -0.498 108.491 108.800 0.315 0.000 2.440 39 G HA2 -0.189 3.774 3.960 0.005 0.000 0.218 39 G HA3 -0.189 3.774 3.960 0.005 0.000 0.218 39 G C 1.918 176.904 174.900 0.145 0.000 1.154 39 G CA 1.056 46.279 45.100 0.205 0.000 0.767 39 G HN 0.487 nan 8.290 nan 0.000 0.552 40 A N 0.799 123.698 122.820 0.130 0.000 1.873 40 A HA 0.012 4.335 4.320 0.005 0.000 0.215 40 A C 2.441 180.080 177.584 0.091 0.000 1.186 40 A CA 1.616 53.708 52.037 0.090 0.000 0.616 40 A CB -0.388 18.654 19.000 0.070 0.000 0.823 40 A HN 0.350 nan 8.150 nan 0.000 0.442 41 R N -0.448 120.125 120.500 0.123 0.000 2.152 41 R HA -0.030 4.313 4.340 0.005 0.000 0.232 41 R C 2.212 178.565 176.300 0.089 0.000 1.117 41 R CA 0.970 57.137 56.100 0.112 0.000 0.981 41 R CB -0.424 29.975 30.300 0.166 0.000 0.870 41 R HN 0.497 nan 8.270 nan 0.000 0.451 42 A N 1.083 123.966 122.820 0.104 0.000 2.178 42 A HA -0.150 4.173 4.320 0.005 0.000 0.218 42 A C 1.262 178.877 177.584 0.052 0.000 1.157 42 A CA 1.186 53.269 52.037 0.077 0.000 0.689 42 A CB -0.118 18.934 19.000 0.088 0.000 0.787 42 A HN 0.349 nan 8.150 nan 0.000 0.465 43 E N -0.753 119.477 120.200 0.050 0.000 2.498 43 E HA 0.253 4.605 4.350 0.005 0.000 0.203 43 E C -0.411 176.200 176.600 0.018 0.000 1.013 43 E CA -0.479 55.940 56.400 0.032 0.000 0.927 43 E CB 0.193 29.914 29.700 0.036 0.000 1.012 43 E HN 0.524 nan 8.360 nan 0.000 0.482 44 L N 2.061 123.294 121.223 0.016 0.000 2.506 44 L HA -0.033 4.309 4.340 0.005 0.000 0.281 44 L C -1.292 175.569 176.870 -0.015 0.000 1.228 44 L CA -0.961 53.879 54.840 -0.000 0.000 0.850 44 L CB 0.107 42.161 42.059 -0.008 0.000 1.110 44 L HN -0.114 nan 8.230 nan 0.000 0.496 45 P HA -0.180 nan 4.420 nan 0.000 0.213 45 P C 0.711 177.987 177.300 -0.041 0.000 1.176 45 P CA 1.564 64.648 63.100 -0.026 0.000 0.919 45 P CB 0.089 31.774 31.700 -0.025 0.000 0.791 46 R N -0.960 119.505 120.500 -0.058 0.000 2.340 46 R HA 0.142 4.485 4.340 0.005 0.000 0.215 46 R C 0.441 176.690 176.300 -0.085 0.000 1.017 46 R CA -0.322 55.731 56.100 -0.078 0.000 1.111 46 R CB -0.953 29.282 30.300 -0.108 0.000 1.049 46 R HN 0.247 nan 8.270 nan 0.000 0.490 47 I N 1.267 121.802 120.570 -0.059 0.000 2.496 47 I HA -0.051 4.122 4.170 0.005 0.000 0.285 47 I C 0.639 176.751 176.117 -0.008 0.000 1.080 47 I CA -0.349 60.930 61.300 -0.035 0.000 1.404 47 I CB 0.283 38.277 38.000 -0.010 0.000 1.403 47 I HN 0.109 nan 8.210 nan 0.000 0.539 48 H N 9.363 128.391 119.070 -0.070 0.000 2.815 48 H HA 0.152 4.711 4.556 0.005 0.000 0.350 48 H C -1.875 173.428 175.328 -0.042 0.000 1.080 48 H CA -1.418 54.596 56.048 -0.058 0.000 1.433 48 H CB 1.317 31.041 29.762 -0.063 0.000 1.432 48 H HN 0.459 nan 8.280 nan 0.000 0.592 49 P HA -0.200 nan 4.420 nan 0.000 0.216 49 P C 1.692 179.089 177.300 0.161 0.000 1.154 49 P CA 1.068 64.173 63.100 0.008 0.000 0.865 49 P CB 0.236 31.885 31.700 -0.084 0.000 0.789 50 V N -0.017 120.124 119.914 0.379 0.000 2.358 50 V HA -0.203 3.920 4.120 0.005 0.000 0.246 50 V C 2.560 178.693 176.094 0.064 0.000 1.047 50 V CA 2.067 64.473 62.300 0.177 0.000 1.035 50 V CB -1.811 30.052 31.823 0.066 0.000 0.658 50 V HN 0.103 nan 8.190 nan 0.000 0.452 51 A N -0.446 122.411 122.820 0.060 0.000 1.902 51 A HA -0.235 4.087 4.320 0.005 0.000 0.217 51 A C 2.562 180.159 177.584 0.021 0.000 1.181 51 A CA 2.200 54.237 52.037 0.000 0.000 0.623 51 A CB -0.843 18.157 19.000 -0.000 0.000 0.818 51 A HN 0.461 nan 8.150 nan 0.000 0.443 52 S N -0.449 115.281 115.700 0.049 0.000 2.359 52 S HA -0.243 4.230 4.470 0.005 0.000 0.224 52 S C 2.149 176.773 174.600 0.039 0.000 1.035 52 S CA 2.065 60.291 58.200 0.043 0.000 1.018 52 S CB -0.339 62.885 63.200 0.039 0.000 0.876 52 S HN 0.625 nan 8.310 nan 0.000 0.448 53 K N -0.010 120.416 120.400 0.043 0.000 2.103 53 K HA -0.130 4.193 4.320 0.005 0.000 0.207 53 K C 2.170 178.783 176.600 0.022 0.000 1.048 53 K CA 1.530 57.838 56.287 0.036 0.000 0.930 53 K CB -0.330 32.196 32.500 0.043 0.000 0.716 53 K HN 0.386 nan 8.250 nan 0.000 0.444 54 L N 1.429 122.655 121.223 0.005 0.000 2.005 54 L HA -0.111 4.232 4.340 0.005 0.000 0.207 54 L C 2.008 178.850 176.870 -0.048 0.000 1.072 54 L CA 1.494 56.319 54.840 -0.024 0.000 0.744 54 L CB -0.443 41.583 42.059 -0.057 0.000 0.895 54 L HN 0.198 nan 8.230 nan 0.000 0.433 55 L N -0.599 120.599 121.223 -0.042 0.000 2.079 55 L HA -0.212 4.131 4.340 0.005 0.000 0.210 55 L C 2.794 179.698 176.870 0.056 0.000 1.081 55 L CA 1.346 56.168 54.840 -0.030 0.000 0.752 55 L CB -0.595 41.492 42.059 0.046 0.000 0.896 55 L HN 0.252 nan 8.230 nan 0.000 0.433 56 R N 0.137 120.674 120.500 0.061 0.000 2.096 56 R HA -0.165 4.178 4.340 0.005 0.000 0.235 56 R C 2.238 178.577 176.300 0.064 0.000 1.127 56 R CA 1.651 57.797 56.100 0.077 0.000 0.968 56 R CB -0.546 29.790 30.300 0.060 0.000 0.861 56 R HN 0.378 nan 8.270 nan 0.000 0.440 57 L N -2.231 119.013 121.223 0.035 0.000 2.240 57 L HA 0.088 4.431 4.340 0.005 0.000 0.211 57 L C 2.154 179.028 176.870 0.007 0.000 1.106 57 L CA 1.280 56.135 54.840 0.025 0.000 0.793 57 L CB -0.540 41.536 42.059 0.027 0.000 0.927 57 L HN -0.060 nan 8.230 nan 0.000 0.446 58 M N -0.201 119.396 119.600 -0.006 0.000 2.067 58 M HA -0.196 4.286 4.480 0.005 0.000 0.260 58 M C 2.490 178.845 176.300 0.091 0.000 1.069 58 M CA 2.068 57.358 55.300 -0.016 0.000 1.117 58 M CB -0.457 32.040 32.600 -0.172 0.000 1.334 58 M HN 0.372 nan 8.290 nan 0.000 0.407 59 Q N 0.959 120.909 119.800 0.250 0.000 2.061 59 Q HA -0.220 4.122 4.340 0.005 0.000 0.204 59 Q C 1.884 177.974 176.000 0.150 0.000 0.984 59 Q CA 2.056 58.077 55.803 0.363 0.000 0.846 59 Q CB -0.232 28.704 28.738 0.330 0.000 0.902 59 Q HN 0.391 nan 8.270 nan 0.000 0.421 60 K N -0.298 120.146 120.400 0.074 0.000 2.063 60 K HA -0.163 4.160 4.320 0.005 0.000 0.208 60 K C 1.518 178.088 176.600 -0.051 0.000 1.048 60 K CA 1.636 57.938 56.287 0.024 0.000 0.928 60 K CB 0.006 32.522 32.500 0.026 0.000 0.713 60 K HN 0.082 nan 8.250 nan 0.000 0.442 61 K N 0.157 120.492 120.400 -0.109 0.000 2.367 61 K HA 0.048 4.371 4.320 0.005 0.000 0.194 61 K C -0.570 175.811 176.600 -0.364 0.000 1.027 61 K CA 0.231 56.421 56.287 -0.162 0.000 1.075 61 K CB 0.565 33.008 32.500 -0.095 0.000 0.845 61 K HN 0.178 nan 8.250 nan 0.000 0.529 62 E N 1.100 120.905 120.200 -0.659 0.000 2.271 62 E HA -0.186 4.167 4.350 0.005 0.000 0.223 62 E C -0.772 175.045 176.600 -1.305 0.000 1.223 62 E CA 0.551 55.964 56.400 -1.645 0.000 0.704 62 E CB -1.291 27.680 29.700 -1.215 0.000 1.194 62 E HN 0.175 nan 8.360 nan 0.000 0.375 63 T N 0.540 114.683 114.554 -0.684 0.000 2.971 63 T HA 0.428 4.780 4.350 0.005 0.000 0.304 63 T C -0.630 174.140 174.700 0.117 0.000 1.038 63 T CA -0.620 61.400 62.100 -0.134 0.000 1.007 63 T CB 0.838 69.647 68.868 -0.098 0.000 1.055 63 T HN 0.240 nan 8.240 nan 0.000 0.451 64 N N 4.636 123.506 118.700 0.284 0.000 2.480 64 N HA 0.213 4.956 4.740 0.005 0.000 0.281 64 N C -0.743 174.832 175.510 0.108 0.000 1.381 64 N CA -0.519 52.617 53.050 0.143 0.000 0.903 64 N CB 0.308 38.900 38.487 0.174 0.000 1.274 64 N HN 0.415 nan 8.380 nan 0.000 0.505 65 L N 0.602 121.874 121.223 0.082 0.000 2.296 65 L HA 0.516 4.859 4.340 0.005 0.000 0.286 65 L C -0.810 176.064 176.870 0.006 0.000 1.023 65 L CA -0.872 54.004 54.840 0.059 0.000 0.812 65 L CB 1.281 43.381 42.059 0.068 0.000 1.223 65 L HN 0.306 nan 8.230 nan 0.000 0.421 66 C N 6.760 126.063 119.300 0.005 0.000 2.264 66 C HA 0.573 5.036 4.460 0.005 0.000 0.324 66 C C -0.167 174.790 174.990 -0.055 0.000 1.267 66 C CA -1.034 57.979 59.018 -0.009 0.000 1.618 66 C CB -0.041 27.730 27.740 0.051 0.000 2.278 66 C HN 0.862 nan 8.230 nan 0.000 0.499 67 L N 6.147 127.306 121.223 -0.106 0.000 2.313 67 L HA 0.374 4.717 4.340 0.005 0.000 0.282 67 L C 0.509 177.305 176.870 -0.124 0.000 1.092 67 L CA 0.899 55.657 54.840 -0.135 0.000 0.831 67 L CB 1.175 43.126 42.059 -0.180 0.000 1.159 67 L HN 0.773 nan 8.230 nan 0.000 0.442 68 S N 4.774 120.404 115.700 -0.116 0.000 2.409 68 S HA 0.602 5.075 4.470 0.005 0.000 0.308 68 S C 0.263 174.804 174.600 -0.099 0.000 1.080 68 S CA -0.389 57.741 58.200 -0.116 0.000 1.081 68 S CB -0.148 62.998 63.200 -0.090 0.000 1.009 68 S HN 0.880 nan 8.310 nan 0.000 0.502 69 A N 4.736 127.493 122.820 -0.104 0.000 3.015 69 A HA 0.306 4.629 4.320 0.005 0.000 0.293 69 A C -0.187 177.371 177.584 -0.043 0.000 1.572 69 A CA -0.591 51.400 52.037 -0.077 0.000 1.274 69 A CB -0.150 18.801 19.000 -0.082 0.000 1.156 69 A HN 0.730 nan 8.150 nan 0.000 0.562 70 D N 2.204 122.593 120.400 -0.020 0.000 2.517 70 D HA 0.324 4.966 4.640 0.005 0.000 0.220 70 D C 0.114 176.415 176.300 0.001 0.000 1.158 70 D CA 0.456 54.468 54.000 0.019 0.000 0.992 70 D CB 0.710 41.535 40.800 0.042 0.000 1.058 70 D HN 0.396 nan 8.370 nan 0.000 0.516 71 V N -1.239 118.674 119.914 -0.002 0.000 3.040 71 V HA 0.597 4.720 4.120 0.005 0.000 0.312 71 V C 0.875 176.971 176.094 0.003 0.000 1.115 71 V CA -0.841 61.456 62.300 -0.005 0.000 0.998 71 V CB 1.973 33.788 31.823 -0.013 0.000 1.042 71 V HN 0.167 nan 8.190 nan 0.000 0.433 72 S N 1.634 117.337 115.700 0.005 0.000 2.511 72 S HA 0.432 4.904 4.470 0.005 0.000 0.214 72 S C 0.279 174.891 174.600 0.020 0.000 0.997 72 S CA -0.139 58.069 58.200 0.014 0.000 0.908 72 S CB -0.363 62.844 63.200 0.011 0.000 0.803 72 S HN 0.638 nan 8.310 nan 0.000 0.504 73 L N 1.586 122.816 121.223 0.011 0.000 2.313 73 L HA 0.639 4.981 4.340 0.005 0.000 0.283 73 L C 1.378 178.250 176.870 0.003 0.000 1.013 73 L CA -0.589 54.256 54.840 0.009 0.000 0.816 73 L CB 1.504 43.565 42.059 0.003 0.000 1.236 73 L HN 0.170 nan 8.230 nan 0.000 0.419 74 A N 2.822 125.643 122.820 0.002 0.000 1.948 74 A HA -0.227 4.096 4.320 0.005 0.000 0.220 74 A C 2.258 179.830 177.584 -0.019 0.000 1.177 74 A CA 1.877 53.905 52.037 -0.015 0.000 0.636 74 A CB -0.356 18.624 19.000 -0.033 0.000 0.815 74 A HN 0.856 nan 8.150 nan 0.000 0.449 75 R N 0.138 120.630 120.500 -0.014 0.000 2.092 75 R HA -0.105 4.238 4.340 0.005 0.000 0.231 75 R C 2.039 178.334 176.300 -0.009 0.000 1.119 75 R CA 2.007 58.101 56.100 -0.012 0.000 0.970 75 R CB -0.502 29.793 30.300 -0.009 0.000 0.864 75 R HN 0.698 nan 8.270 nan 0.000 0.440 76 E N -0.424 119.770 120.200 -0.009 0.000 2.047 76 E HA -0.181 4.171 4.350 0.005 0.000 0.191 76 E C 1.805 178.395 176.600 -0.016 0.000 0.987 76 E CA 1.178 57.571 56.400 -0.012 0.000 0.799 76 E CB -0.178 29.515 29.700 -0.011 0.000 0.752 76 E HN 0.275 nan 8.360 nan 0.000 0.449 77 L N 0.983 122.195 121.223 -0.017 0.000 2.012 77 L HA -0.200 4.143 4.340 0.005 0.000 0.210 77 L C 2.098 178.960 176.870 -0.013 0.000 1.073 77 L CA 1.711 56.538 54.840 -0.023 0.000 0.748 77 L CB -0.423 41.621 42.059 -0.025 0.000 0.891 77 L HN 0.232 nan 8.230 nan 0.000 0.431 78 L N -1.203 120.017 121.223 -0.005 0.000 2.093 78 L HA -0.190 4.152 4.340 0.005 0.000 0.208 78 L C 2.638 179.522 176.870 0.023 0.000 1.085 78 L CA 1.262 56.111 54.840 0.015 0.000 0.755 78 L CB -0.567 41.495 42.059 0.004 0.000 0.904 78 L HN 0.380 nan 8.230 nan 0.000 0.435 79 Q N -0.155 119.650 119.800 0.007 0.000 2.167 79 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 79 Q C 2.354 178.350 176.000 -0.007 0.000 0.970 79 Q CA 1.168 56.975 55.803 0.006 0.000 0.855 79 Q CB -0.030 28.708 28.738 -0.001 0.000 0.911 79 Q HN 0.507 nan 8.270 nan 0.000 0.438 80 L N -0.186 121.024 121.223 -0.022 0.000 2.044 80 L HA -0.132 4.211 4.340 0.005 0.000 0.205 80 L C 2.486 179.314 176.870 -0.070 0.000 1.075 80 L CA 0.899 55.709 54.840 -0.050 0.000 0.747 80 L CB -0.542 41.480 42.059 -0.061 0.000 0.903 80 L HN 0.198 nan 8.230 nan 0.000 0.435 81 A N -0.256 122.542 122.820 -0.037 0.000 1.940 81 A HA -0.286 4.037 4.320 0.005 0.000 0.219 81 A C 1.964 179.595 177.584 0.077 0.000 1.176 81 A CA 2.208 54.238 52.037 -0.013 0.000 0.631 81 A CB -0.567 18.516 19.000 0.138 0.000 0.814 81 A HN 0.424 nan 8.150 nan 0.000 0.446 82 D N -0.374 120.082 120.400 0.095 0.000 2.084 82 D HA 0.018 4.661 4.640 0.005 0.000 0.196 82 D C 2.150 178.394 176.300 -0.092 0.000 0.985 82 D CA 1.704 55.781 54.000 0.129 0.000 0.826 82 D CB -0.304 40.583 40.800 0.145 0.000 0.978 82 D HN 0.293 nan 8.370 nan 0.000 0.456 83 A N -0.287 122.492 122.820 -0.070 0.000 1.898 83 A HA -0.057 4.266 4.320 0.005 0.000 0.216 83 A C 2.054 179.548 177.584 -0.151 0.000 1.181 83 A CA 1.024 53.005 52.037 -0.094 0.000 0.620 83 A CB -0.501 18.467 19.000 -0.053 0.000 0.819 83 A HN 0.314 nan 8.150 nan 0.000 0.442 84 L N -0.446 120.681 121.223 -0.161 0.000 2.567 84 L HA 0.193 4.535 4.340 0.005 0.000 0.225 84 L C 2.471 179.201 176.870 -0.233 0.000 1.119 84 L CA 0.906 55.641 54.840 -0.174 0.000 0.871 84 L CB -0.730 41.235 42.059 -0.157 0.000 1.036 84 L HN 0.362 nan 8.230 nan 0.000 0.459 85 G N 1.153 109.774 108.800 -0.298 0.000 2.529 85 G HA2 -0.259 3.704 3.960 0.005 0.000 0.219 85 G HA3 -0.259 3.704 3.960 0.005 0.000 0.219 85 G C -0.565 174.304 174.900 -0.050 0.000 1.177 85 G CA 0.898 45.897 45.100 -0.168 0.000 0.773 85 G HN 0.298 nan 8.290 nan 0.000 0.573 86 P HA 0.007 nan 4.420 nan 0.000 0.221 86 P C 1.836 179.111 177.300 -0.042 0.000 1.145 86 P CA 1.375 64.451 63.100 -0.040 0.000 0.795 86 P CB 0.083 31.744 31.700 -0.064 0.000 0.775 87 S N -0.935 114.721 115.700 -0.075 0.000 2.524 87 S HA 0.134 4.606 4.470 0.005 0.000 0.216 87 S C 1.043 175.607 174.600 -0.059 0.000 0.987 87 S CA -0.057 58.104 58.200 -0.064 0.000 0.909 87 S CB -0.471 62.694 63.200 -0.059 0.000 0.781 87 S HN 0.190 nan 8.310 nan 0.000 0.521 88 I N -1.509 119.018 120.570 -0.071 0.000 2.740 88 I HA 0.469 4.642 4.170 0.005 0.000 0.303 88 I C 0.988 177.102 176.117 -0.005 0.000 1.044 88 I CA -1.229 60.024 61.300 -0.078 0.000 1.064 88 I CB 1.649 39.529 38.000 -0.200 0.000 1.249 88 I HN 0.110 nan 8.210 nan 0.000 0.433 89 C N 2.650 121.954 119.300 0.006 0.000 2.735 89 C HA 0.519 4.982 4.460 0.005 0.000 0.271 89 C C 0.471 175.533 174.990 0.121 0.000 1.281 89 C CA -0.268 58.782 59.018 0.053 0.000 1.719 89 C CB -0.517 27.213 27.740 -0.016 0.000 2.024 89 C HN 0.868 nan 8.230 nan 0.000 0.566 90 M N 0.555 120.195 119.600 0.066 0.000 2.471 90 M HA 0.553 5.036 4.480 0.005 0.000 0.284 90 M C -2.430 173.853 176.300 -0.028 0.000 1.203 90 M CA -0.598 54.771 55.300 0.115 0.000 0.915 90 M CB 2.003 34.665 32.600 0.103 0.000 1.734 90 M HN 0.246 nan 8.290 nan 0.000 0.485 91 L N 3.840 125.078 121.223 0.026 0.000 2.333 91 L HA 0.593 4.936 4.340 0.005 0.000 0.280 91 L C -1.117 175.775 176.870 0.035 0.000 1.004 91 L CA -0.342 54.446 54.840 -0.086 0.000 0.820 91 L CB 1.443 43.392 42.059 -0.183 0.000 1.247 91 L HN 0.727 nan 8.230 nan 0.000 0.416 92 K N 3.287 123.647 120.400 -0.066 0.000 2.240 92 K HA 0.480 4.803 4.320 0.005 0.000 0.271 92 K C -0.691 175.754 176.600 -0.259 0.000 1.018 92 K CA -0.449 55.705 56.287 -0.220 0.000 0.874 92 K CB 1.050 33.346 32.500 -0.339 0.000 1.098 92 K HN 0.705 nan 8.250 nan 0.000 0.458 93 T N 0.428 114.823 114.554 -0.264 0.000 2.925 93 T HA 0.332 4.685 4.350 0.005 0.000 0.285 93 T C -0.348 174.135 174.700 -0.362 0.000 1.021 93 T CA -0.837 61.148 62.100 -0.193 0.000 1.042 93 T CB 1.184 70.044 68.868 -0.013 0.000 1.037 93 T HN 0.505 nan 8.240 nan 0.000 0.481 94 H N 2.606 121.586 119.070 -0.150 0.000 2.645 94 H HA 0.291 4.849 4.556 0.004 0.000 0.257 94 H C 1.394 176.604 175.328 -0.196 0.000 1.269 94 H CA -0.493 55.447 56.048 -0.179 0.000 1.409 94 H CB 1.168 30.837 29.762 -0.154 0.000 1.434 94 H HN 0.638 nan 8.280 nan 0.000 0.505 95 V N -0.029 119.776 119.914 -0.181 0.000 2.720 95 V HA -0.174 3.949 4.120 0.005 0.000 0.256 95 V C 1.670 177.493 176.094 -0.451 0.000 1.082 95 V CA 1.787 63.874 62.300 -0.355 0.000 1.101 95 V CB -0.138 31.339 31.823 -0.577 0.000 0.693 95 V HN 0.513 nan 8.190 nan 0.000 0.479 96 D N 1.900 122.055 120.400 -0.408 0.000 2.363 96 D HA -0.096 4.546 4.640 0.005 0.000 0.226 96 D C 1.597 177.900 176.300 0.006 0.000 1.020 96 D CA 1.195 55.137 54.000 -0.096 0.000 0.892 96 D CB -0.330 40.478 40.800 0.013 0.000 0.900 96 D HN 0.754 nan 8.370 nan 0.000 0.531 97 I N -3.227 117.329 120.570 -0.022 0.000 4.018 97 I HA 0.254 4.427 4.170 0.005 0.000 0.337 97 I C 0.250 176.385 176.117 0.029 0.000 1.327 97 I CA -0.579 60.720 61.300 -0.002 0.000 1.100 97 I CB 0.119 38.097 38.000 -0.036 0.000 1.025 97 I HN -0.246 nan 8.210 nan 0.000 0.396 98 L N 2.764 124.018 121.223 0.052 0.000 2.369 98 L HA 0.215 4.558 4.340 0.005 0.000 0.279 98 L C 0.884 177.829 176.870 0.124 0.000 1.108 98 L CA -0.084 54.810 54.840 0.091 0.000 0.852 98 L CB 0.400 42.547 42.059 0.147 0.000 1.169 98 L HN 0.250 nan 8.230 nan 0.000 0.452 99 N N 1.929 120.681 118.700 0.087 0.000 2.331 99 N HA -0.109 4.634 4.740 0.005 0.000 0.180 99 N C 0.430 176.003 175.510 0.104 0.000 1.019 99 N CA 0.864 53.965 53.050 0.085 0.000 0.881 99 N CB 0.047 38.565 38.487 0.051 0.000 0.972 99 N HN 0.640 nan 8.380 nan 0.000 0.435 100 D N -0.862 119.600 120.400 0.103 0.000 2.891 100 D HA 0.017 4.659 4.640 0.005 0.000 0.312 100 D C -0.188 176.172 176.300 0.100 0.000 1.354 100 D CA -0.784 53.267 54.000 0.084 0.000 0.838 100 D CB -1.212 39.607 40.800 0.032 0.000 1.117 100 D HN -0.006 nan 8.370 nan 0.000 0.473 101 F N 2.715 122.695 119.950 0.051 0.000 2.629 101 F HA 0.297 4.827 4.527 0.005 0.000 0.377 101 F C 0.393 176.226 175.800 0.055 0.000 1.101 101 F CA 0.484 58.522 58.000 0.063 0.000 1.301 101 F CB 0.629 39.743 39.000 0.191 0.000 1.062 101 F HN 0.129 nan 8.300 nan 0.000 0.583 102 T N 3.593 117.530 114.554 -1.028 0.000 2.816 102 T HA 0.367 4.720 4.350 0.005 0.000 0.299 102 T C 0.492 174.501 174.700 -1.151 0.000 1.230 102 T CA -0.958 60.581 62.100 -0.935 0.000 1.007 102 T CB 1.091 69.743 68.868 -0.361 0.000 1.289 102 T HN 0.637 nan 8.240 nan 0.000 0.508 103 L N 0.427 121.293 121.223 -0.595 0.000 2.275 103 L HA 0.037 4.380 4.340 0.005 0.000 0.215 103 L C 1.927 178.650 176.870 -0.244 0.000 1.119 103 L CA 1.047 55.705 54.840 -0.304 0.000 0.790 103 L CB -0.408 41.639 42.059 -0.019 0.000 0.919 103 L HN 0.699 nan 8.230 nan 0.000 0.443 104 D N -0.405 119.856 120.400 -0.231 0.000 2.144 104 D HA -0.136 4.506 4.640 0.005 0.000 0.200 104 D C 2.330 178.519 176.300 -0.185 0.000 0.978 104 D CA 0.934 54.837 54.000 -0.161 0.000 0.833 104 D CB -0.046 40.680 40.800 -0.123 0.000 0.961 104 D HN 0.047 nan 8.370 nan 0.000 0.470 105 V N 1.145 120.901 119.914 -0.263 0.000 2.332 105 V HA -0.269 3.854 4.120 0.005 0.000 0.248 105 V C 2.353 178.304 176.094 -0.240 0.000 1.055 105 V CA 1.276 63.437 62.300 -0.233 0.000 1.038 105 V CB -0.340 31.322 31.823 -0.268 0.000 0.651 105 V HN 0.225 nan 8.190 nan 0.000 0.450 106 M N -0.243 119.150 119.600 -0.345 0.000 2.229 106 M HA -0.136 4.347 4.480 0.005 0.000 0.264 106 M C 2.101 178.300 176.300 -0.168 0.000 1.063 106 M CA 1.564 56.637 55.300 -0.379 0.000 1.114 106 M CB -1.346 30.838 32.600 -0.694 0.000 1.387 106 M HN 0.386 nan 8.290 nan 0.000 0.420 107 K N 1.028 121.358 120.400 -0.116 0.000 2.032 107 K HA -0.186 4.137 4.320 0.005 0.000 0.209 107 K C 1.728 178.300 176.600 -0.046 0.000 1.048 107 K CA 1.682 57.941 56.287 -0.047 0.000 0.927 107 K CB -0.011 32.462 32.500 -0.045 0.000 0.712 107 K HN 0.406 nan 8.250 nan 0.000 0.441 108 E N 0.413 120.574 120.200 -0.064 0.000 2.150 108 E HA -0.188 4.164 4.350 0.005 0.000 0.193 108 E C 2.005 178.593 176.600 -0.021 0.000 0.985 108 E CA 0.862 57.236 56.400 -0.044 0.000 0.814 108 E CB -0.046 29.625 29.700 -0.049 0.000 0.752 108 E HN 0.224 nan 8.360 nan 0.000 0.466 109 L N 0.928 122.133 121.223 -0.030 0.000 2.072 109 L HA -0.090 4.253 4.340 0.005 0.000 0.205 109 L C 2.017 178.905 176.870 0.030 0.000 1.079 109 L CA 1.297 56.153 54.840 0.027 0.000 0.752 109 L CB -0.108 41.946 42.059 -0.009 0.000 0.906 109 L HN 0.074 nan 8.230 nan 0.000 0.436 110 I N -1.006 119.568 120.570 0.007 0.000 2.208 110 I HA -0.329 3.844 4.170 0.005 0.000 0.245 110 I C 2.213 178.289 176.117 -0.068 0.000 1.097 110 I CA 1.721 63.019 61.300 -0.004 0.000 1.363 110 I CB -0.702 37.322 38.000 0.040 0.000 1.051 110 I HN 0.257 nan 8.210 nan 0.000 0.413 111 T N 1.363 115.885 114.554 -0.054 0.000 2.720 111 T HA -0.163 4.190 4.350 0.005 0.000 0.268 111 T C 1.908 176.536 174.700 -0.120 0.000 1.037 111 T CA 1.408 63.462 62.100 -0.076 0.000 1.144 111 T CB -0.329 68.507 68.868 -0.053 0.000 0.864 111 T HN 0.255 nan 8.240 nan 0.000 0.444 112 L N 0.598 121.775 121.223 -0.076 0.000 2.093 112 L HA -0.009 4.334 4.340 0.005 0.000 0.208 112 L C 3.055 179.761 176.870 -0.273 0.000 1.085 112 L CA 1.042 55.858 54.840 -0.041 0.000 0.755 112 L CB -0.687 41.502 42.059 0.217 0.000 0.904 112 L HN 0.224 nan 8.230 nan 0.000 0.435 113 A N 0.261 122.762 122.820 -0.531 0.000 1.902 113 A HA -0.220 4.103 4.320 0.005 0.000 0.217 113 A C 2.354 179.546 177.584 -0.653 0.000 1.181 113 A CA 1.703 52.999 52.037 -1.235 0.000 0.623 113 A CB -0.319 18.236 19.000 -0.741 0.000 0.818 113 A HN 0.315 nan 8.150 nan 0.000 0.443 114 K N -0.920 119.273 120.400 -0.345 0.000 2.025 114 K HA -0.106 4.217 4.320 0.005 0.000 0.207 114 K C 2.154 178.631 176.600 -0.205 0.000 1.049 114 K CA 1.337 57.495 56.287 -0.215 0.000 0.933 114 K CB -0.444 31.972 32.500 -0.139 0.000 0.714 114 K HN 0.560 nan 8.250 nan 0.000 0.438 115 C N 0.320 119.466 119.300 -0.256 0.000 2.413 115 C HA -0.113 4.350 4.460 0.005 0.000 0.278 115 C C 2.464 177.292 174.990 -0.270 0.000 1.224 115 C CA 0.605 59.439 59.018 -0.307 0.000 1.732 115 C CB -0.954 26.500 27.740 -0.478 0.000 2.050 115 C HN 0.477 nan 8.230 nan 0.000 0.463 116 H N 0.158 119.192 119.070 -0.060 0.000 2.548 116 H HA 0.091 4.650 4.556 0.004 0.000 0.268 116 H C 0.313 175.664 175.328 0.038 0.000 0.975 116 H CA 0.593 56.667 56.048 0.044 0.000 1.195 116 H CB -0.397 29.506 29.762 0.235 0.000 1.397 116 H HN 0.635 nan 8.280 nan 0.000 0.572 117 E N 0.025 120.214 120.200 -0.020 0.000 2.442 117 E HA -0.185 4.168 4.350 0.005 0.000 0.177 117 E C -1.078 175.577 176.600 0.090 0.000 1.505 117 E CA 0.334 56.720 56.400 -0.022 0.000 0.662 117 E CB -1.865 27.852 29.700 0.028 0.000 1.117 117 E HN 0.369 nan 8.360 nan 0.000 0.375 118 F N -1.550 118.435 119.950 0.058 0.000 2.626 118 F HA 0.708 5.238 4.527 0.004 0.000 0.311 118 F C -0.597 175.236 175.800 0.055 0.000 1.088 118 F CA -1.549 56.478 58.000 0.045 0.000 0.949 118 F CB 1.024 40.052 39.000 0.047 0.000 1.322 118 F HN -0.079 nan 8.300 nan 0.000 0.461 119 L N 2.490 123.893 121.223 0.300 0.000 2.379 119 L HA 0.521 4.864 4.340 0.005 0.000 0.269 119 L C -0.353 176.735 176.870 0.363 0.000 1.084 119 L CA -0.914 54.059 54.840 0.221 0.000 0.802 119 L CB 1.612 43.747 42.059 0.127 0.000 1.175 119 L HN 0.600 nan 8.230 nan 0.000 0.448 120 I N 2.186 122.941 120.570 0.308 0.000 2.336 120 I HA 0.224 4.397 4.170 0.005 0.000 0.292 120 I C -0.839 175.494 176.117 0.360 0.000 0.991 120 I CA -0.261 61.261 61.300 0.370 0.000 1.227 120 I CB 1.478 39.727 38.000 0.416 0.000 1.366 120 I HN 0.316 nan 8.210 nan 0.000 0.466 121 F N 7.136 127.165 119.950 0.132 0.000 2.445 121 F HA 0.445 4.974 4.527 0.003 0.000 0.348 121 F C -0.217 175.602 175.800 0.031 0.000 1.125 121 F CA -1.565 56.459 58.000 0.039 0.000 0.983 121 F CB 1.088 40.077 39.000 -0.018 0.000 1.198 121 F HN 0.397 nan 8.300 nan 0.000 0.436 122 E N 3.942 124.258 120.200 0.192 0.000 2.194 122 E HA 0.137 4.490 4.350 0.005 0.000 0.284 122 E C -0.834 175.571 176.600 -0.325 0.000 1.035 122 E CA -0.009 56.343 56.400 -0.080 0.000 0.836 122 E CB 0.578 30.282 29.700 0.006 0.000 1.070 122 E HN 0.486 nan 8.360 nan 0.000 0.401 123 D N 4.033 124.021 120.400 -0.686 0.000 2.713 123 D HA 0.058 4.701 4.640 0.005 0.000 0.229 123 D C 0.642 176.748 176.300 -0.324 0.000 1.136 123 D CA -0.096 53.476 54.000 -0.713 0.000 1.010 123 D CB 0.013 40.185 40.800 -1.047 0.000 1.084 123 D HN 0.388 nan 8.370 nan 0.000 0.495 124 R N 1.695 122.006 120.500 -0.314 0.000 2.200 124 R HA 0.079 4.422 4.340 0.005 0.000 0.208 124 R C 0.435 176.462 176.300 -0.455 0.000 1.033 124 R CA 0.462 56.284 56.100 -0.464 0.000 1.000 124 R CB -0.157 29.615 30.300 -0.880 0.000 0.906 124 R HN 0.086 nan 8.270 nan 0.000 0.462 125 K N 0.390 120.603 120.400 -0.311 0.000 3.148 125 K HA -0.193 4.129 4.320 0.005 0.000 0.267 125 K C -0.993 175.549 176.600 -0.098 0.000 0.996 125 K CA 0.500 56.677 56.287 -0.184 0.000 0.737 125 K CB -2.037 30.421 32.500 -0.069 0.000 1.308 125 K HN 0.154 nan 8.250 nan 0.000 0.470 126 F N 0.612 120.558 119.950 -0.007 0.000 2.629 126 F HA -0.035 4.494 4.527 0.003 0.000 0.377 126 F C 1.336 177.176 175.800 0.067 0.000 1.101 126 F CA 0.871 58.878 58.000 0.012 0.000 1.301 126 F CB 0.589 39.558 39.000 -0.051 0.000 1.062 126 F HN 0.317 nan 8.300 nan 0.000 0.583 127 A N 2.334 125.311 122.820 0.262 0.000 3.214 127 A HA 0.348 4.671 4.320 0.005 0.000 0.203 127 A C -0.866 176.801 177.584 0.138 0.000 0.960 127 A CA -0.373 51.790 52.037 0.211 0.000 1.113 127 A CB -0.144 19.000 19.000 0.240 0.000 1.280 127 A HN 0.642 nan 8.150 nan 0.000 0.573 128 D N -0.431 120.046 120.400 0.127 0.000 2.812 128 D HA 0.436 5.079 4.640 0.005 0.000 0.318 128 D C 0.172 176.507 176.300 0.059 0.000 1.234 128 D CA -0.354 53.696 54.000 0.085 0.000 0.989 128 D CB 1.202 42.055 40.800 0.088 0.000 1.442 128 D HN 0.543 nan 8.370 nan 0.000 0.537 129 I N -0.856 119.739 120.570 0.041 0.000 2.948 129 I HA 0.296 4.469 4.170 0.005 0.000 0.290 129 I C 1.434 177.559 176.117 0.014 0.000 1.226 129 I CA 0.120 61.434 61.300 0.023 0.000 1.413 129 I CB 0.453 38.465 38.000 0.020 0.000 1.352 129 I HN 0.376 nan 8.210 nan 0.000 0.597 130 G N 3.543 112.340 108.800 -0.004 0.000 2.442 130 G HA2 -0.344 3.619 3.960 0.005 0.000 0.219 130 G HA3 -0.344 3.619 3.960 0.005 0.000 0.219 130 G C 1.273 176.162 174.900 -0.019 0.000 1.141 130 G CA 1.263 46.349 45.100 -0.024 0.000 0.763 130 G HN 0.886 nan 8.290 nan 0.000 0.554 131 N N -0.217 118.480 118.700 -0.004 0.000 2.223 131 N HA -0.077 4.666 4.740 0.005 0.000 0.185 131 N C 2.171 177.688 175.510 0.011 0.000 1.016 131 N CA 1.903 54.953 53.050 0.000 0.000 0.863 131 N CB -0.140 38.350 38.487 0.005 0.000 0.983 131 N HN 0.229 nan 8.380 nan 0.000 0.429 132 T N -0.644 113.925 114.554 0.024 0.000 2.852 132 T HA -0.052 4.301 4.350 0.005 0.000 0.256 132 T C 1.977 176.715 174.700 0.062 0.000 1.038 132 T CA 1.255 63.384 62.100 0.048 0.000 1.141 132 T CB -0.366 68.538 68.868 0.059 0.000 0.869 132 T HN 0.271 nan 8.240 nan 0.000 0.439 133 V N 1.126 121.066 119.914 0.042 0.000 2.490 133 V HA -0.074 4.049 4.120 0.005 0.000 0.250 133 V C 2.291 178.329 176.094 -0.092 0.000 1.061 133 V CA 1.855 64.156 62.300 0.002 0.000 1.064 133 V CB -0.815 30.965 31.823 -0.071 0.000 0.670 133 V HN 0.364 nan 8.190 nan 0.000 0.461 134 K N 0.979 121.348 120.400 -0.052 0.000 2.057 134 K HA -0.209 4.114 4.320 0.005 0.000 0.207 134 K C 2.235 178.849 176.600 0.024 0.000 1.049 134 K CA 2.019 58.291 56.287 -0.025 0.000 0.931 134 K CB -0.184 32.296 32.500 -0.033 0.000 0.714 134 K HN 0.596 nan 8.250 nan 0.000 0.440 135 K N 0.311 120.735 120.400 0.040 0.000 2.103 135 K HA -0.118 4.205 4.320 0.005 0.000 0.204 135 K C 2.251 178.924 176.600 0.121 0.000 1.052 135 K CA 1.362 57.686 56.287 0.061 0.000 0.945 135 K CB -0.036 32.495 32.500 0.052 0.000 0.722 135 K HN 0.267 nan 8.250 nan 0.000 0.443 136 Q N -0.414 119.495 119.800 0.182 0.000 2.224 136 Q HA -0.168 4.175 4.340 0.005 0.000 0.203 136 Q C 1.641 177.917 176.000 0.460 0.000 0.970 136 Q CA 1.144 57.140 55.803 0.321 0.000 0.865 136 Q CB -0.051 28.950 28.738 0.440 0.000 0.922 136 Q HN 0.333 nan 8.270 nan 0.000 0.445 137 Y N 1.030 121.406 120.300 0.127 0.000 2.262 137 Y HA -0.030 4.524 4.550 0.006 0.000 0.295 137 Y C 2.008 177.933 175.900 0.042 0.000 1.121 137 Y CA 1.164 59.298 58.100 0.057 0.000 1.144 137 Y CB 0.027 38.291 38.460 -0.327 0.000 1.043 137 Y HN 0.051 nan 8.280 nan 0.000 0.528 138 E N -0.259 119.951 120.200 0.016 0.000 2.112 138 E HA 0.082 4.435 4.350 0.005 0.000 0.190 138 E C 1.261 177.872 176.600 0.020 0.000 0.979 138 E CA 0.750 57.101 56.400 -0.082 0.000 0.814 138 E CB -0.223 29.426 29.700 -0.086 0.000 0.762 138 E HN 0.451 nan 8.360 nan 0.000 0.460 139 G N -0.759 108.087 108.800 0.077 0.000 3.008 139 G HA2 0.499 4.462 3.960 0.005 0.000 0.181 139 G HA3 0.499 4.462 3.960 0.005 0.000 0.181 139 G C 0.258 175.214 174.900 0.093 0.000 1.309 139 G CA -0.161 44.983 45.100 0.074 0.000 1.009 139 G HN 0.511 nan 8.290 nan 0.000 0.584 140 G N -0.837 107.995 108.800 0.053 0.000 2.697 140 G HA2 -0.138 3.825 3.960 0.005 0.000 0.240 140 G HA3 -0.138 3.825 3.960 0.005 0.000 0.240 140 G C 1.084 175.981 174.900 -0.004 0.000 1.346 140 G CA 0.763 45.865 45.100 0.004 0.000 0.887 140 G HN 1.612 nan 8.290 nan 0.000 0.569 141 I N -3.260 117.227 120.570 -0.138 0.000 2.761 141 I HA 0.236 4.409 4.170 0.005 0.000 0.261 141 I C 2.219 178.394 176.117 0.097 0.000 1.198 141 I CA 1.395 62.649 61.300 -0.078 0.000 1.482 141 I CB -0.306 37.588 38.000 -0.178 0.000 1.100 141 I HN 0.259 nan 8.210 nan 0.000 0.445 142 F N 1.681 121.699 119.950 0.113 0.000 2.473 142 F HA 0.224 4.754 4.527 0.004 0.000 0.294 142 F C 1.143 177.215 175.800 0.453 0.000 1.103 142 F CA -0.394 57.693 58.000 0.144 0.000 1.442 142 F CB -0.587 38.404 39.000 -0.014 0.000 1.097 142 F HN -0.026 nan 8.300 nan 0.000 0.547 143 K N 0.657 121.316 120.400 0.432 0.000 3.311 143 K HA -0.248 4.075 4.320 0.005 0.000 0.270 143 K C 1.014 177.704 176.600 0.150 0.000 0.927 143 K CA 0.168 56.625 56.287 0.283 0.000 0.706 143 K CB -1.857 30.819 32.500 0.293 0.000 1.418 143 K HN 0.356 nan 8.250 nan 0.000 0.459 144 I N 0.311 120.919 120.570 0.063 0.000 2.151 144 I HA -0.354 3.818 4.170 0.005 0.000 0.243 144 I C 2.535 178.290 176.117 -0.604 0.000 1.080 144 I CA 1.904 62.953 61.300 -0.419 0.000 1.339 144 I CB -0.300 37.684 38.000 -0.026 0.000 1.039 144 I HN 0.581 nan 8.210 nan 0.000 0.409 145 A N 0.550 123.156 122.820 -0.356 0.000 2.032 145 A HA -0.245 4.077 4.320 0.005 0.000 0.221 145 A C 2.414 179.828 177.584 -0.283 0.000 1.165 145 A CA 2.151 53.892 52.037 -0.494 0.000 0.645 145 A CB -0.835 17.622 19.000 -0.906 0.000 0.807 145 A HN 0.581 nan 8.150 nan 0.000 0.453 146 S N -1.269 114.313 115.700 -0.197 0.000 2.481 146 S HA -0.086 4.387 4.470 0.005 0.000 0.231 146 S C 1.438 176.113 174.600 0.125 0.000 0.996 146 S CA 0.922 59.121 58.200 -0.001 0.000 0.942 146 S CB -0.560 62.716 63.200 0.128 0.000 0.768 146 S HN 1.024 nan 8.310 nan 0.000 0.520 147 W N -0.410 120.955 121.300 0.109 0.000 2.340 147 W HA 0.630 5.292 4.660 0.005 0.000 0.250 147 W C -0.048 176.548 176.519 0.129 0.000 0.952 147 W CA -0.267 57.144 57.345 0.111 0.000 1.219 147 W CB -0.024 29.509 29.460 0.123 0.000 0.921 147 W HN 0.301 nan 8.180 nan 0.000 0.603 148 A N 2.798 125.495 122.820 -0.205 0.000 2.269 148 A HA 0.270 4.593 4.320 0.005 0.000 0.302 148 A C 0.973 178.602 177.584 0.075 0.000 1.266 148 A CA -0.083 51.926 52.037 -0.046 0.000 0.894 148 A CB 0.456 19.240 19.000 -0.360 0.000 1.147 148 A HN 0.144 nan 8.150 nan 0.000 0.537 149 D N 1.704 122.189 120.400 0.141 0.000 2.144 149 D HA -0.053 4.590 4.640 0.005 0.000 0.199 149 D C 0.282 176.610 176.300 0.048 0.000 0.984 149 D CA 1.510 55.570 54.000 0.100 0.000 0.834 149 D CB 0.134 40.991 40.800 0.095 0.000 0.955 149 D HN 0.510 nan 8.370 nan 0.000 0.465 150 L N 0.300 121.557 121.223 0.057 0.000 2.388 150 L HA 0.412 4.755 4.340 0.005 0.000 0.264 150 L C -0.301 176.632 176.870 0.105 0.000 0.998 150 L CA -0.941 53.863 54.840 -0.060 0.000 0.817 150 L CB 2.714 44.617 42.059 -0.261 0.000 1.338 150 L HN -0.223 nan 8.230 nan 0.000 0.414 151 V N -1.300 118.616 119.914 0.003 0.000 3.141 151 V HA 0.743 4.865 4.120 0.005 0.000 0.312 151 V C -1.182 174.945 176.094 0.055 0.000 1.157 151 V CA -0.730 61.664 62.300 0.156 0.000 1.041 151 V CB 2.048 33.966 31.823 0.160 0.000 1.071 151 V HN 0.885 nan 8.190 nan 0.000 0.441 152 N N 0.628 119.446 118.700 0.198 0.000 2.381 152 N HA 0.888 5.630 4.740 0.005 0.000 0.294 152 N C -0.738 174.809 175.510 0.063 0.000 1.216 152 N CA -0.298 52.783 53.050 0.052 0.000 0.803 152 N CB 2.149 40.705 38.487 0.115 0.000 1.372 152 N HN 1.453 nan 8.380 nan 0.000 0.500 153 A N -0.185 122.627 122.820 -0.013 0.000 2.486 153 A HA 0.481 4.804 4.320 0.005 0.000 0.300 153 A C -1.125 176.438 177.584 -0.036 0.000 1.048 153 A CA -0.723 51.337 52.037 0.038 0.000 0.696 153 A CB 0.897 19.935 19.000 0.064 0.000 1.278 153 A HN 0.736 nan 8.150 nan 0.000 0.405 154 H N 1.108 120.236 119.070 0.097 0.000 2.615 154 H HA 0.259 4.817 4.556 0.005 0.000 0.363 154 H C 1.349 176.719 175.328 0.070 0.000 1.148 154 H CA 0.908 57.022 56.048 0.111 0.000 1.401 154 H CB 1.760 31.598 29.762 0.128 0.000 1.461 154 H HN 0.614 nan 8.280 nan 0.000 0.588 155 V N 0.753 120.784 119.914 0.194 0.000 3.647 155 V HA -0.012 4.111 4.120 0.005 0.000 0.279 155 V C 2.036 178.099 176.094 -0.052 0.000 1.314 155 V CA 0.386 62.684 62.300 -0.003 0.000 1.125 155 V CB -0.420 31.321 31.823 -0.137 0.000 0.907 155 V HN 0.466 nan 8.190 nan 0.000 0.434 156 V N 2.296 122.252 119.914 0.069 0.000 2.380 156 V HA -0.121 4.001 4.120 0.005 0.000 0.251 156 V C 0.494 176.607 176.094 0.033 0.000 1.063 156 V CA 2.987 65.332 62.300 0.077 0.000 1.055 156 V CB -1.055 30.880 31.823 0.186 0.000 0.657 156 V HN 0.624 nan 8.190 nan 0.000 0.455 157 P HA 0.256 nan 4.420 nan 0.000 0.237 157 P C 0.624 177.925 177.300 0.002 0.000 1.178 157 P CA 1.213 64.328 63.100 0.026 0.000 0.766 157 P CB -0.392 31.330 31.700 0.038 0.000 0.876 158 G N -0.247 108.541 108.800 -0.020 0.000 2.710 158 G HA2 -0.170 3.792 3.960 0.005 0.000 0.668 158 G HA3 -0.170 3.792 3.960 0.005 0.000 0.668 158 G C 0.851 175.729 174.900 -0.037 0.000 1.320 158 G CA -0.093 44.990 45.100 -0.028 0.000 0.860 158 G HN 0.170 nan 8.290 nan 0.000 0.538 159 S N -0.599 115.082 115.700 -0.032 0.000 2.507 159 S HA 0.152 4.624 4.470 0.005 0.000 0.235 159 S C 2.493 177.037 174.600 -0.093 0.000 0.988 159 S CA 1.523 59.675 58.200 -0.080 0.000 0.944 159 S CB -0.178 63.037 63.200 0.025 0.000 0.762 159 S HN 2.175 nan 8.310 nan 0.000 0.526 160 G N 1.562 110.340 108.800 -0.037 0.000 2.469 160 G HA2 -0.191 3.771 3.960 0.005 0.000 0.220 160 G HA3 -0.191 3.771 3.960 0.005 0.000 0.220 160 G C 1.391 176.260 174.900 -0.052 0.000 1.136 160 G CA 0.833 45.915 45.100 -0.030 0.000 0.759 160 G HN 0.484 nan 8.290 nan 0.000 0.562 161 V N 0.404 120.288 119.914 -0.050 0.000 2.332 161 V HA -0.176 3.947 4.120 0.005 0.000 0.248 161 V C 2.962 178.999 176.094 -0.095 0.000 1.055 161 V CA 2.116 64.388 62.300 -0.047 0.000 1.038 161 V CB -0.174 31.649 31.823 0.001 0.000 0.651 161 V HN 0.228 nan 8.190 nan 0.000 0.450 162 V N -0.328 119.501 119.914 -0.141 0.000 2.379 162 V HA -0.194 3.928 4.120 0.005 0.000 0.245 162 V C 2.431 178.436 176.094 -0.148 0.000 1.044 162 V CA 2.164 64.370 62.300 -0.157 0.000 1.036 162 V CB -0.755 30.850 31.823 -0.364 0.000 0.664 162 V HN 0.518 nan 8.190 nan 0.000 0.453 163 K N 0.612 120.928 120.400 -0.140 0.000 2.103 163 K HA -0.119 4.203 4.320 0.005 0.000 0.207 163 K C 2.246 178.788 176.600 -0.097 0.000 1.048 163 K CA 1.546 57.795 56.287 -0.062 0.000 0.930 163 K CB -0.629 31.872 32.500 0.003 0.000 0.716 163 K HN 0.552 nan 8.250 nan 0.000 0.444 164 G N 1.268 110.009 108.800 -0.099 0.000 2.404 164 G HA2 -0.207 3.756 3.960 0.005 0.000 0.215 164 G HA3 -0.207 3.756 3.960 0.005 0.000 0.215 164 G C 1.481 176.295 174.900 -0.143 0.000 1.174 164 G CA 0.477 45.516 45.100 -0.102 0.000 0.780 164 G HN 0.079 nan 8.290 nan 0.000 0.537 165 L N 0.907 122.013 121.223 -0.195 0.000 2.046 165 L HA -0.159 4.183 4.340 0.005 0.000 0.208 165 L C 3.262 179.904 176.870 -0.379 0.000 1.077 165 L CA 1.763 56.473 54.840 -0.217 0.000 0.747 165 L CB -0.567 41.343 42.059 -0.249 0.000 0.896 165 L HN 0.483 nan 8.230 nan 0.000 0.432 166 Q N -0.028 119.369 119.800 -0.671 0.000 2.224 166 Q HA -0.211 4.131 4.340 0.005 0.000 0.203 166 Q C 1.637 177.328 176.000 -0.516 0.000 0.970 166 Q CA 1.322 56.452 55.803 -1.122 0.000 0.865 166 Q CB -0.366 27.884 28.738 -0.815 0.000 0.922 166 Q HN 0.520 nan 8.270 nan 0.000 0.445 167 E N 0.637 120.668 120.200 -0.281 0.000 2.160 167 E HA -0.151 4.202 4.350 0.005 0.000 0.195 167 E C 1.939 178.448 176.600 -0.152 0.000 0.991 167 E CA 1.550 57.850 56.400 -0.166 0.000 0.810 167 E CB 0.119 29.754 29.700 -0.108 0.000 0.742 167 E HN 0.281 nan 8.360 nan 0.000 0.466 168 V N -0.130 119.687 119.914 -0.161 0.000 2.685 168 V HA -0.011 4.112 4.120 0.005 0.000 0.244 168 V C 2.181 178.163 176.094 -0.187 0.000 1.054 168 V CA 1.588 63.782 62.300 -0.176 0.000 1.076 168 V CB 0.039 31.725 31.823 -0.229 0.000 0.725 168 V HN 0.326 nan 8.190 nan 0.000 0.467 169 G N -0.403 108.319 108.800 -0.130 0.000 2.494 169 G HA2 -0.040 3.922 3.960 0.005 0.000 0.216 169 G HA3 -0.040 3.922 3.960 0.005 0.000 0.216 169 G C 1.516 176.470 174.900 0.091 0.000 1.140 169 G CA 0.263 45.411 45.100 0.080 0.000 0.801 169 G HN 0.384 nan 8.290 nan 0.000 0.536 170 L N 1.186 122.365 121.223 -0.072 0.000 1.955 170 L HA -0.076 4.266 4.340 0.005 0.000 0.213 170 L C 0.370 177.290 176.870 0.083 0.000 1.072 170 L CA 1.577 56.426 54.840 0.014 0.000 0.755 170 L CB -1.435 40.589 42.059 -0.058 0.000 0.888 170 L HN 0.168 nan 8.230 nan 0.000 0.432 171 P HA -0.169 nan 4.420 nan 0.000 0.219 171 P C 1.655 179.044 177.300 0.148 0.000 1.146 171 P CA 1.503 64.659 63.100 0.092 0.000 0.808 171 P CB 0.018 31.730 31.700 0.021 0.000 0.779 172 L N -1.864 119.429 121.223 0.116 0.000 2.591 172 L HA 0.105 4.448 4.340 0.005 0.000 0.228 172 L C 0.663 177.681 176.870 0.247 0.000 1.133 172 L CA 0.155 55.062 54.840 0.111 0.000 0.880 172 L CB -1.212 40.863 42.059 0.026 0.000 1.033 172 L HN 0.162 nan 8.230 nan 0.000 0.450 173 H N -0.309 118.822 119.070 0.102 0.000 2.791 173 H HA -0.124 4.435 4.556 0.005 0.000 0.302 173 H C 0.243 175.702 175.328 0.218 0.000 1.198 173 H CA -0.305 55.834 56.048 0.151 0.000 1.145 173 H CB -0.627 29.188 29.762 0.089 0.000 1.385 173 H HN 0.289 nan 8.280 nan 0.000 0.409 174 R N 0.396 121.096 120.500 0.333 0.000 2.553 174 R HA 0.636 4.979 4.340 0.005 0.000 0.263 174 R C 0.936 177.327 176.300 0.151 0.000 1.066 174 R CA 0.104 56.367 56.100 0.272 0.000 1.135 174 R CB 1.088 31.603 30.300 0.357 0.000 1.148 174 R HN 0.306 nan 8.270 nan 0.000 0.558 175 G N -1.189 107.497 108.800 -0.189 0.000 2.658 175 G HA2 0.521 4.483 3.960 0.005 0.000 0.292 175 G HA3 0.521 4.483 3.960 0.005 0.000 0.292 175 G C -1.409 172.987 174.900 -0.839 0.000 1.320 175 G CA -0.325 44.353 45.100 -0.703 0.000 0.933 175 G HN 0.584 nan 8.290 nan 0.000 0.476 176 C N 0.331 118.983 119.300 -1.079 0.000 2.712 176 C HA 0.817 5.280 4.460 0.005 0.000 0.308 176 C C -0.731 173.887 174.990 -0.619 0.000 1.201 176 C CA -0.698 57.813 59.018 -0.845 0.000 1.554 176 C CB 0.278 27.378 27.740 -1.066 0.000 2.117 176 C HN 0.635 nan 8.230 nan 0.000 0.480 177 L N 5.429 126.358 121.223 -0.490 0.000 2.322 177 L HA 0.586 4.929 4.340 0.005 0.000 0.281 177 L C -0.514 176.166 176.870 -0.317 0.000 1.014 177 L CA -0.468 54.094 54.840 -0.463 0.000 0.815 177 L CB 1.386 43.158 42.059 -0.478 0.000 1.247 177 L HN 0.500 nan 8.230 nan 0.000 0.421 178 L N 4.073 125.103 121.223 -0.321 0.000 2.307 178 L HA 0.456 4.798 4.340 0.005 0.000 0.282 178 L C -0.118 176.783 176.870 0.051 0.000 1.051 178 L CA -0.608 54.163 54.840 -0.115 0.000 0.804 178 L CB 1.739 43.748 42.059 -0.083 0.000 1.197 178 L HN 0.502 nan 8.230 nan 0.000 0.431 179 I N 2.858 123.459 120.570 0.051 0.000 2.311 179 I HA 0.059 4.232 4.170 0.005 0.000 0.297 179 I C 1.147 177.398 176.117 0.223 0.000 1.131 179 I CA 0.162 61.523 61.300 0.102 0.000 1.289 179 I CB 1.089 39.070 38.000 -0.032 0.000 1.446 179 I HN 0.796 nan 8.210 nan 0.000 0.524 180 A N 5.602 128.549 122.820 0.212 0.000 2.030 180 A HA 0.146 4.469 4.320 0.005 0.000 0.215 180 A C 0.752 178.427 177.584 0.152 0.000 1.164 180 A CA 0.796 52.930 52.037 0.160 0.000 0.697 180 A CB 0.143 19.111 19.000 -0.052 0.000 0.827 180 A HN 0.673 nan 8.150 nan 0.000 0.457 181 E N -1.441 118.827 120.200 0.113 0.000 2.408 181 E HA 0.631 4.984 4.350 0.005 0.000 0.275 181 E C -1.345 175.294 176.600 0.065 0.000 0.935 181 E CA -0.594 55.846 56.400 0.067 0.000 0.775 181 E CB 1.860 31.581 29.700 0.034 0.000 1.277 181 E HN 0.253 nan 8.360 nan 0.000 0.455 182 M N 0.673 120.290 119.600 0.029 0.000 2.662 182 M HA 0.237 4.720 4.480 0.005 0.000 0.310 182 M C 0.777 177.077 176.300 -0.000 0.000 1.204 182 M CA -0.672 54.645 55.300 0.028 0.000 0.891 182 M CB 1.999 34.615 32.600 0.027 0.000 1.732 182 M HN 0.625 nan 8.290 nan 0.000 0.467 183 S N -0.951 114.745 115.700 -0.007 0.000 2.522 183 S HA 0.037 4.509 4.470 0.005 0.000 0.227 183 S C 0.600 175.158 174.600 -0.070 0.000 0.986 183 S CA -0.076 58.101 58.200 -0.038 0.000 0.929 183 S CB -0.513 62.657 63.200 -0.051 0.000 0.769 183 S HN 0.709 nan 8.310 nan 0.000 0.529 184 S N 1.359 117.022 115.700 -0.062 0.000 2.616 184 S HA 0.476 4.949 4.470 0.005 0.000 0.277 184 S C -0.086 174.474 174.600 -0.066 0.000 1.234 184 S CA -0.716 57.439 58.200 -0.076 0.000 1.028 184 S CB 0.718 63.880 63.200 -0.064 0.000 0.988 184 S HN 0.199 nan 8.310 nan 0.000 0.522 185 T N 2.054 116.568 114.554 -0.067 0.000 2.908 185 T HA 0.440 4.792 4.350 0.005 0.000 0.301 185 T C 1.493 176.162 174.700 -0.052 0.000 1.019 185 T CA 1.007 63.075 62.100 -0.054 0.000 1.152 185 T CB -0.080 68.759 68.868 -0.048 0.000 0.966 185 T HN 1.544 nan 8.240 nan 0.000 0.540 186 G N 2.681 111.451 108.800 -0.050 0.000 2.176 186 G HA2 -0.292 3.671 3.960 0.005 0.000 0.253 186 G HA3 -0.292 3.671 3.960 0.005 0.000 0.253 186 G C 0.449 175.307 174.900 -0.070 0.000 0.979 186 G CA 0.229 45.296 45.100 -0.054 0.000 0.641 186 G HN 1.049 nan 8.290 nan 0.000 0.530 187 S N -0.150 115.505 115.700 -0.075 0.000 2.563 187 S HA 0.304 4.777 4.470 0.005 0.000 0.294 187 S C 1.594 176.114 174.600 -0.134 0.000 1.279 187 S CA 0.295 58.434 58.200 -0.101 0.000 1.069 187 S CB 0.197 63.347 63.200 -0.084 0.000 0.828 187 S HN 0.614 nan 8.310 nan 0.000 0.497 188 L N 4.022 125.124 121.223 -0.202 0.000 2.611 188 L HA 0.287 4.630 4.340 0.005 0.000 0.229 188 L C 1.368 177.985 176.870 -0.422 0.000 1.137 188 L CA -0.104 54.588 54.840 -0.247 0.000 0.901 188 L CB -0.477 41.444 42.059 -0.229 0.000 1.098 188 L HN 0.741 nan 8.230 nan 0.000 0.456 189 A N 1.269 123.833 122.820 -0.426 0.000 3.056 189 A HA 0.447 4.769 4.320 0.005 0.000 0.274 189 A C 0.542 178.073 177.584 -0.089 0.000 1.661 189 A CA -0.051 51.711 52.037 -0.458 0.000 1.363 189 A CB -0.845 18.008 19.000 -0.245 0.000 1.139 189 A HN 0.348 nan 8.150 nan 0.000 0.598 190 T N -3.203 111.329 114.554 -0.036 0.000 2.865 190 T HA 0.774 5.126 4.350 0.005 0.000 0.294 190 T C 0.775 175.514 174.700 0.065 0.000 1.119 190 T CA 0.172 62.282 62.100 0.016 0.000 1.007 190 T CB 1.182 70.039 68.868 -0.018 0.000 1.225 190 T HN 2.008 nan 8.240 nan 0.000 0.515 191 G N 1.491 110.315 108.800 0.040 0.000 2.622 191 G HA2 -0.329 3.634 3.960 0.005 0.000 0.307 191 G HA3 -0.329 3.634 3.960 0.005 0.000 0.307 191 G C 0.521 175.456 174.900 0.058 0.000 1.226 191 G CA 0.872 45.996 45.100 0.040 0.000 0.997 191 G HN 0.829 nan 8.290 nan 0.000 0.551 192 D N -0.618 119.820 120.400 0.064 0.000 2.219 192 D HA -0.022 4.621 4.640 0.005 0.000 0.205 192 D C 1.855 178.203 176.300 0.079 0.000 0.970 192 D CA 1.623 55.656 54.000 0.055 0.000 0.851 192 D CB -0.195 40.632 40.800 0.045 0.000 0.943 192 D HN 0.466 nan 8.370 nan 0.000 0.488 193 Y N 1.615 121.914 120.300 -0.002 0.000 2.114 193 Y HA -0.264 4.284 4.550 -0.003 0.000 0.284 193 Y C 2.388 178.288 175.900 -0.000 0.000 1.143 193 Y CA 1.953 60.055 58.100 0.004 0.000 1.135 193 Y CB -0.286 38.177 38.460 0.005 0.000 0.980 193 Y HN -0.109 nan 8.280 nan 0.000 0.499 194 T N 0.527 115.223 114.554 0.237 0.000 2.720 194 T HA -0.204 4.149 4.350 0.005 0.000 0.268 194 T C 1.854 176.548 174.700 -0.011 0.000 1.037 194 T CA 1.792 63.956 62.100 0.106 0.000 1.144 194 T CB -0.265 68.636 68.868 0.055 0.000 0.864 194 T HN 0.328 nan 8.240 nan 0.000 0.444 195 R N 0.722 121.218 120.500 -0.007 0.000 2.096 195 R HA 0.019 4.362 4.340 0.005 0.000 0.235 195 R C 2.801 179.082 176.300 -0.031 0.000 1.127 195 R CA 1.191 57.276 56.100 -0.025 0.000 0.968 195 R CB -0.432 29.864 30.300 -0.006 0.000 0.861 195 R HN 0.375 nan 8.270 nan 0.000 0.440 196 A N 1.165 123.953 122.820 -0.054 0.000 1.902 196 A HA -0.135 4.187 4.320 0.005 0.000 0.217 196 A C 2.365 179.906 177.584 -0.071 0.000 1.181 196 A CA 1.702 53.690 52.037 -0.080 0.000 0.623 196 A CB -0.658 18.247 19.000 -0.158 0.000 0.818 196 A HN 0.401 nan 8.150 nan 0.000 0.443 197 A N -0.555 122.212 122.820 -0.088 0.000 1.908 197 A HA -0.029 4.294 4.320 0.005 0.000 0.218 197 A C 2.244 179.896 177.584 0.113 0.000 1.181 197 A CA 1.891 53.930 52.037 0.002 0.000 0.627 197 A CB -0.966 18.061 19.000 0.044 0.000 0.818 197 A HN 0.404 nan 8.150 nan 0.000 0.445 198 V N 0.086 120.004 119.914 0.007 0.000 2.295 198 V HA -0.269 3.854 4.120 0.005 0.000 0.246 198 V C 2.637 178.800 176.094 0.114 0.000 1.049 198 V CA 2.293 64.605 62.300 0.021 0.000 1.024 198 V CB -0.848 30.890 31.823 -0.141 0.000 0.648 198 V HN 0.690 nan 8.190 nan 0.000 0.447 199 R N -0.231 120.311 120.500 0.071 0.000 2.094 199 R HA -0.214 4.129 4.340 0.005 0.000 0.239 199 R C 2.390 178.762 176.300 0.118 0.000 1.137 199 R CA 2.276 58.427 56.100 0.085 0.000 0.943 199 R CB -0.331 29.998 30.300 0.048 0.000 0.850 199 R HN 0.397 nan 8.270 nan 0.000 0.433 200 M N -0.037 119.623 119.600 0.100 0.000 2.106 200 M HA -0.195 4.288 4.480 0.005 0.000 0.259 200 M C 2.456 178.869 176.300 0.188 0.000 1.068 200 M CA 1.943 57.327 55.300 0.140 0.000 1.100 200 M CB -0.343 32.275 32.600 0.030 0.000 1.351 200 M HN 0.396 nan 8.290 nan 0.000 0.404 201 A N 0.227 123.100 122.820 0.089 0.000 1.898 201 A HA -0.156 4.167 4.320 0.005 0.000 0.216 201 A C 1.871 179.572 177.584 0.195 0.000 1.181 201 A CA 1.584 53.588 52.037 -0.055 0.000 0.620 201 A CB -0.645 18.032 19.000 -0.538 0.000 0.819 201 A HN 0.533 nan 8.150 nan 0.000 0.442 202 E N -0.025 120.348 120.200 0.288 0.000 2.118 202 E HA -0.207 4.146 4.350 0.005 0.000 0.195 202 E C 1.682 178.411 176.600 0.215 0.000 0.992 202 E CA 1.424 58.053 56.400 0.382 0.000 0.804 202 E CB -0.185 29.691 29.700 0.293 0.000 0.741 202 E HN 0.728 nan 8.360 nan 0.000 0.458 203 E N -0.321 119.973 120.200 0.157 0.000 2.481 203 E HA -0.054 4.298 4.350 0.005 0.000 0.195 203 E C 0.107 176.567 176.600 -0.233 0.000 1.047 203 E CA 0.429 56.823 56.400 -0.010 0.000 0.867 203 E CB 0.194 29.888 29.700 -0.010 0.000 0.858 203 E HN 0.355 nan 8.360 nan 0.000 0.513 204 H N -1.282 117.848 119.070 0.100 0.000 2.790 204 H HA 0.100 4.658 4.556 0.004 0.000 0.232 204 H C 0.924 176.337 175.328 0.142 0.000 1.313 204 H CA -0.133 55.979 56.048 0.106 0.000 1.011 204 H CB 0.539 30.360 29.762 0.098 0.000 2.105 204 H HN 0.026 nan 8.280 nan 0.000 0.580 205 S N -0.003 115.822 115.700 0.209 0.000 2.515 205 S HA -0.165 4.308 4.470 0.005 0.000 0.231 205 S C 1.739 176.453 174.600 0.190 0.000 0.987 205 S CA 0.727 59.052 58.200 0.208 0.000 0.936 205 S CB 0.118 63.392 63.200 0.122 0.000 0.766 205 S HN 0.632 nan 8.310 nan 0.000 0.528 206 E N 0.029 120.340 120.200 0.185 0.000 2.347 206 E HA -0.080 4.273 4.350 0.005 0.000 0.196 206 E C 1.176 178.004 176.600 0.379 0.000 1.008 206 E CA 0.687 57.203 56.400 0.194 0.000 0.852 206 E CB -0.309 29.456 29.700 0.108 0.000 0.783 206 E HN 0.657 nan 8.360 nan 0.000 0.505 207 F N 0.733 120.776 119.950 0.154 0.000 2.671 207 F HA 0.223 4.753 4.527 0.004 0.000 0.303 207 F C 0.302 176.054 175.800 -0.080 0.000 0.935 207 F CA -0.356 57.686 58.000 0.071 0.000 1.136 207 F CB 0.791 39.818 39.000 0.045 0.000 0.929 207 F HN -0.299 nan 8.300 nan 0.000 0.659 208 V N 3.397 123.279 119.914 -0.054 0.000 2.432 208 V HA 0.177 4.300 4.120 0.005 0.000 0.271 208 V C 1.128 177.111 176.094 -0.184 0.000 1.046 208 V CA 0.371 62.511 62.300 -0.266 0.000 0.945 208 V CB 0.938 32.654 31.823 -0.178 0.000 0.992 208 V HN 0.203 nan 8.190 nan 0.000 0.471 209 V N 2.086 121.786 119.914 -0.356 0.000 3.578 209 V HA 0.808 4.931 4.120 0.005 0.000 0.290 209 V C 0.677 176.668 176.094 -0.171 0.000 1.376 209 V CA 0.915 63.086 62.300 -0.216 0.000 1.083 209 V CB -0.142 31.466 31.823 -0.358 0.000 0.911 209 V HN 1.061 nan 8.190 nan 0.000 0.433 210 G N -0.087 108.402 108.800 -0.518 0.000 2.367 210 G HA2 0.426 4.389 3.960 0.005 0.000 0.272 210 G HA3 0.426 4.389 3.960 0.005 0.000 0.272 210 G C -1.733 172.473 174.900 -1.155 0.000 1.271 210 G CA -0.528 44.095 45.100 -0.796 0.000 0.893 210 G HN 0.191 nan 8.290 nan 0.000 0.485 211 F N -0.301 119.450 119.950 -0.332 0.000 2.588 211 F HA 0.679 5.211 4.527 0.008 0.000 0.314 211 F C -0.052 175.667 175.800 -0.135 0.000 1.069 211 F CA -1.104 56.756 58.000 -0.233 0.000 0.931 211 F CB 2.052 40.941 39.000 -0.185 0.000 1.260 211 F HN 0.172 nan 8.300 nan 0.000 0.465 212 I N 2.450 123.086 120.570 0.110 0.000 2.325 212 I HA 0.426 4.599 4.170 0.005 0.000 0.291 212 I C 0.079 176.290 176.117 0.157 0.000 1.019 212 I CA -0.081 61.289 61.300 0.116 0.000 1.302 212 I CB 0.265 38.322 38.000 0.095 0.000 1.401 212 I HN 0.704 nan 8.210 nan 0.000 0.485 213 S N 3.234 119.026 115.700 0.154 0.000 2.656 213 S HA 0.669 5.141 4.470 0.005 0.000 0.273 213 S C 0.377 175.032 174.600 0.092 0.000 1.168 213 S CA -0.230 58.042 58.200 0.121 0.000 0.817 213 S CB 1.526 64.808 63.200 0.136 0.000 1.146 213 S HN 0.618 nan 8.310 nan 0.000 0.475 214 G N 0.004 108.837 108.800 0.054 0.000 2.986 214 G HA2 0.468 4.431 3.960 0.005 0.000 0.213 214 G HA3 0.468 4.431 3.960 0.005 0.000 0.213 214 G C 0.408 175.323 174.900 0.024 0.000 1.156 214 G CA 0.551 45.674 45.100 0.039 0.000 0.763 214 G HN 1.519 nan 8.290 nan 0.000 0.547 215 S N -1.324 114.378 115.700 0.003 0.000 2.757 215 S HA 0.504 4.977 4.470 0.005 0.000 0.285 215 S C -0.822 173.675 174.600 -0.171 0.000 1.196 215 S CA -0.926 57.242 58.200 -0.054 0.000 0.856 215 S CB 1.493 64.660 63.200 -0.056 0.000 1.212 215 S HN 0.213 nan 8.310 nan 0.000 0.516 216 R N 0.486 120.804 120.500 -0.303 0.000 2.347 216 R HA 0.507 4.850 4.340 0.005 0.000 0.304 216 R C 0.642 176.744 176.300 -0.331 0.000 1.072 216 R CA 0.174 55.873 56.100 -0.668 0.000 0.980 216 R CB 0.671 30.712 30.300 -0.432 0.000 0.986 216 R HN 0.801 nan 8.270 nan 0.000 0.448 217 V N 0.033 119.822 119.914 -0.208 0.000 3.612 217 V HA 0.246 4.369 4.120 0.005 0.000 0.268 217 V C 0.359 176.403 176.094 -0.083 0.000 1.365 217 V CA 0.100 62.314 62.300 -0.142 0.000 1.044 217 V CB 0.833 32.483 31.823 -0.289 0.000 0.820 217 V HN 0.519 nan 8.190 nan 0.000 0.444 218 S N 0.164 115.961 115.700 0.162 0.000 2.503 218 S HA 0.620 5.093 4.470 0.005 0.000 0.301 218 S C 0.537 175.307 174.600 0.283 0.000 1.087 218 S CA -0.640 57.704 58.200 0.240 0.000 1.042 218 S CB 1.719 65.188 63.200 0.449 0.000 1.043 218 S HN 0.182 nan 8.310 nan 0.000 0.489 219 M N 2.609 122.331 119.600 0.204 0.000 2.506 219 M HA 0.182 4.665 4.480 0.005 0.000 0.260 219 M C 0.266 176.673 176.300 0.178 0.000 1.104 219 M CA 0.728 56.122 55.300 0.157 0.000 1.112 219 M CB -1.026 31.632 32.600 0.097 0.000 1.401 219 M HN 0.539 nan 8.290 nan 0.000 0.473 220 K N 2.151 122.692 120.400 0.236 0.000 2.349 220 K HA 0.097 4.420 4.320 0.005 0.000 0.289 220 K C -1.619 175.066 176.600 0.141 0.000 1.064 220 K CA -1.148 55.223 56.287 0.141 0.000 0.947 220 K CB 0.660 33.200 32.500 0.067 0.000 1.007 220 K HN -0.017 nan 8.250 nan 0.000 0.478 221 P HA -0.059 nan 4.420 nan 0.000 0.242 221 P C -0.030 177.300 177.300 0.050 0.000 1.197 221 P CA 0.743 63.908 63.100 0.109 0.000 0.765 221 P CB 0.407 32.157 31.700 0.084 0.000 0.936 222 E N -0.526 119.622 120.200 -0.087 0.000 2.274 222 E HA 0.005 4.358 4.350 0.005 0.000 0.194 222 E C 0.372 176.871 176.600 -0.168 0.000 0.996 222 E CA 0.488 56.778 56.400 -0.183 0.000 0.840 222 E CB -0.566 28.929 29.700 -0.340 0.000 0.772 222 E HN 0.365 nan 8.360 nan 0.000 0.491 223 F N 0.563 120.521 119.950 0.014 0.000 2.394 223 F HA 0.286 4.817 4.527 0.006 0.000 0.340 223 F C 0.364 176.092 175.800 -0.121 0.000 1.105 223 F CA -1.083 56.864 58.000 -0.087 0.000 1.124 223 F CB 0.762 39.751 39.000 -0.018 0.000 1.145 223 F HN -0.199 nan 8.300 nan 0.000 0.505 224 L N 3.518 124.750 121.223 0.017 0.000 2.350 224 L HA 0.323 4.666 4.340 0.005 0.000 0.275 224 L C -0.806 175.964 176.870 -0.167 0.000 1.099 224 L CA -0.542 54.274 54.840 -0.040 0.000 0.808 224 L CB 0.807 42.810 42.059 -0.094 0.000 1.149 224 L HN 0.563 nan 8.230 nan 0.000 0.442 225 H N 2.996 122.152 119.070 0.143 0.000 2.539 225 H HA 0.552 5.110 4.556 0.003 0.000 0.332 225 H C -1.095 174.281 175.328 0.081 0.000 1.031 225 H CA -0.490 55.647 56.048 0.148 0.000 1.206 225 H CB 1.423 31.278 29.762 0.155 0.000 1.446 225 H HN 0.237 nan 8.280 nan 0.000 0.496 226 L N 2.941 124.253 121.223 0.148 0.000 2.333 226 L HA 0.463 4.805 4.340 0.005 0.000 0.280 226 L C -0.157 176.787 176.870 0.124 0.000 1.004 226 L CA -0.183 54.714 54.840 0.096 0.000 0.820 226 L CB 1.993 44.065 42.059 0.021 0.000 1.247 226 L HN 0.650 nan 8.230 nan 0.000 0.416 227 T N 4.798 119.422 114.554 0.118 0.000 2.864 227 T HA 0.522 4.875 4.350 0.005 0.000 0.299 227 T C -2.622 172.137 174.700 0.099 0.000 1.011 227 T CA -1.059 61.107 62.100 0.110 0.000 0.975 227 T CB 1.825 70.757 68.868 0.106 0.000 0.962 227 T HN 0.275 nan 8.240 nan 0.000 0.448 228 P HA 0.503 nan 4.420 nan 0.000 0.284 228 P C 0.399 177.746 177.300 0.079 0.000 1.292 228 P CA -0.203 62.945 63.100 0.081 0.000 0.800 228 P CB 0.638 32.377 31.700 0.066 0.000 1.188 229 G N -1.683 107.174 108.800 0.096 0.000 2.341 229 G HA2 -0.065 3.898 3.960 0.005 0.000 0.278 229 G HA3 -0.065 3.898 3.960 0.005 0.000 0.278 229 G C -0.594 174.472 174.900 0.277 0.000 1.111 229 G CA -0.254 44.893 45.100 0.078 0.000 0.982 229 G HN 0.472 nan 8.290 nan 0.000 0.502 230 V N 0.390 120.528 119.914 0.374 0.000 2.531 230 V HA 0.761 4.884 4.120 0.005 0.000 0.301 230 V C 0.128 176.337 176.094 0.191 0.000 1.034 230 V CA -0.520 61.947 62.300 0.277 0.000 0.865 230 V CB 1.896 33.820 31.823 0.168 0.000 0.995 230 V HN 0.580 nan 8.190 nan 0.000 0.424 231 Q N 2.197 122.099 119.800 0.169 0.000 2.462 231 Q HA 0.515 4.857 4.340 0.005 0.000 0.285 231 Q C 0.380 176.487 176.000 0.178 0.000 1.035 231 Q CA -0.891 54.981 55.803 0.115 0.000 0.799 231 Q CB 2.882 31.429 28.738 -0.318 0.000 1.452 231 Q HN 0.573 nan 8.270 nan 0.000 0.404 232 L N 0.244 121.549 121.223 0.137 0.000 2.083 232 L HA -0.090 4.253 4.340 0.005 0.000 0.209 232 L C 0.367 177.237 176.870 -0.000 0.000 1.083 232 L CA 1.153 55.975 54.840 -0.030 0.000 0.752 232 L CB -0.063 41.886 42.059 -0.185 0.000 0.899 232 L HN 0.447 nan 8.230 nan 0.000 0.433 233 E N 1.162 121.363 120.200 0.003 0.000 2.167 233 E HA 0.378 4.731 4.350 0.005 0.000 0.284 233 E C -0.118 176.510 176.600 0.047 0.000 1.016 233 E CA -0.172 56.234 56.400 0.011 0.000 0.817 233 E CB 1.472 31.169 29.700 -0.005 0.000 1.080 233 E HN 0.124 nan 8.360 nan 0.000 0.397 234 A N 2.479 125.339 122.820 0.068 0.000 2.448 234 A HA 0.595 4.918 4.320 0.005 0.000 0.239 234 A C 0.859 178.517 177.584 0.122 0.000 1.080 234 A CA 0.826 52.928 52.037 0.109 0.000 0.779 234 A CB 0.340 19.388 19.000 0.080 0.000 1.026 234 A HN 0.748 nan 8.150 nan 0.000 0.499 235 G N -1.123 107.777 108.800 0.167 0.000 2.366 235 G HA2 0.592 4.554 3.960 0.005 0.000 0.190 235 G HA3 0.592 4.554 3.960 0.005 0.000 0.190 235 G C -0.090 174.937 174.900 0.212 0.000 1.299 235 G CA 0.209 45.407 45.100 0.162 0.000 1.056 235 G HN 2.423 nan 8.290 nan 0.000 0.468 236 G N -0.816 108.131 108.800 0.246 0.000 2.489 236 G HA2 0.692 4.654 3.960 0.005 0.000 0.305 236 G HA3 0.692 4.654 3.960 0.005 0.000 0.305 236 G C -1.404 173.593 174.900 0.162 0.000 1.311 236 G CA 0.967 46.123 45.100 0.094 0.000 0.813 236 G HN 1.420 nan 8.290 nan 0.000 0.480 237 D N -1.764 118.662 120.400 0.043 0.000 2.627 237 D HA 0.335 4.977 4.640 0.005 0.000 0.259 237 D C 0.299 176.613 176.300 0.024 0.000 1.164 237 D CA -0.764 53.283 54.000 0.078 0.000 1.087 237 D CB 0.584 41.437 40.800 0.089 0.000 1.217 237 D HN 0.147 nan 8.370 nan 0.000 0.630 238 N N -1.237 117.474 118.700 0.020 0.000 2.336 238 N HA 0.143 4.885 4.740 0.005 0.000 0.189 238 N C 0.097 175.602 175.510 -0.008 0.000 1.113 238 N CA 0.197 53.251 53.050 0.006 0.000 0.858 238 N CB 0.536 39.029 38.487 0.010 0.000 0.970 238 N HN 0.351 nan 8.380 nan 0.000 0.471 239 L N -0.529 120.684 121.223 -0.016 0.000 3.209 239 L HA 0.344 4.687 4.340 0.005 0.000 0.279 239 L C 0.996 177.840 176.870 -0.042 0.000 1.301 239 L CA -0.278 54.547 54.840 -0.026 0.000 1.004 239 L CB 0.541 42.586 42.059 -0.023 0.000 1.402 239 L HN 0.071 nan 8.230 nan 0.000 0.577 240 G N -0.317 108.453 108.800 -0.050 0.000 2.217 240 G HA2 -0.328 3.635 3.960 0.005 0.000 0.246 240 G HA3 -0.328 3.635 3.960 0.005 0.000 0.246 240 G C 0.312 175.150 174.900 -0.104 0.000 0.990 240 G CA 0.017 45.077 45.100 -0.065 0.000 0.627 240 G HN 0.402 nan 8.290 nan 0.000 0.522 241 Q N 1.354 121.071 119.800 -0.139 0.000 2.337 241 Q HA 0.561 4.904 4.340 0.005 0.000 0.270 241 Q C 0.281 176.073 176.000 -0.348 0.000 1.002 241 Q CA 0.656 56.301 55.803 -0.263 0.000 0.888 241 Q CB 0.296 28.832 28.738 -0.337 0.000 1.222 241 Q HN 0.600 nan 8.270 nan 0.000 0.400 242 Q N 2.816 122.386 119.800 -0.383 0.000 2.337 242 Q HA 0.413 4.756 4.340 0.005 0.000 0.266 242 Q C -1.254 174.490 176.000 -0.427 0.000 1.023 242 Q CA -0.585 55.027 55.803 -0.318 0.000 0.829 242 Q CB 1.780 30.436 28.738 -0.136 0.000 1.306 242 Q HN 0.630 nan 8.270 nan 0.000 0.449 243 Y N 0.833 121.148 120.300 0.024 0.000 2.377 243 Y HA 0.445 4.999 4.550 0.007 0.000 0.339 243 Y C 0.189 176.112 175.900 0.039 0.000 1.011 243 Y CA -0.830 57.291 58.100 0.035 0.000 1.093 243 Y CB 1.650 40.135 38.460 0.042 0.000 1.201 243 Y HN 0.522 nan 8.280 nan 0.000 0.455 244 N N 0.329 119.162 118.700 0.223 0.000 2.321 244 N HA 0.296 5.039 4.740 0.005 0.000 0.290 244 N C -1.146 174.455 175.510 0.151 0.000 1.212 244 N CA -0.619 52.519 53.050 0.146 0.000 0.767 244 N CB 2.149 40.694 38.487 0.097 0.000 1.494 244 N HN 0.657 nan 8.380 nan 0.000 0.479 245 S N 0.216 115.983 115.700 0.112 0.000 2.585 245 S HA 0.226 4.698 4.470 0.005 0.000 0.273 245 S C -1.777 172.892 174.600 0.115 0.000 1.339 245 S CA -0.718 57.544 58.200 0.104 0.000 1.028 245 S CB 1.269 64.506 63.200 0.062 0.000 0.906 245 S HN 0.312 nan 8.310 nan 0.000 0.528 246 P HA -0.182 nan 4.420 nan 0.000 0.216 246 P C 1.674 179.033 177.300 0.099 0.000 1.150 246 P CA 1.362 64.545 63.100 0.137 0.000 0.843 246 P CB 0.008 31.798 31.700 0.151 0.000 0.787 247 Q N -0.186 119.656 119.800 0.070 0.000 2.084 247 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 247 Q C 2.244 178.272 176.000 0.046 0.000 0.978 247 Q CA 1.745 57.578 55.803 0.050 0.000 0.844 247 Q CB -0.330 28.425 28.738 0.030 0.000 0.898 247 Q HN 0.064 nan 8.270 nan 0.000 0.426 248 E N -0.210 120.020 120.200 0.050 0.000 2.051 248 E HA -0.164 4.188 4.350 0.005 0.000 0.192 248 E C 1.807 178.436 176.600 0.047 0.000 0.991 248 E CA 1.531 57.957 56.400 0.043 0.000 0.799 248 E CB -0.499 29.229 29.700 0.046 0.000 0.748 248 E HN 0.264 nan 8.360 nan 0.000 0.449 249 V N -0.124 119.829 119.914 0.066 0.000 2.346 249 V HA -0.106 4.016 4.120 0.005 0.000 0.244 249 V C 2.008 178.144 176.094 0.070 0.000 1.037 249 V CA 1.413 63.754 62.300 0.068 0.000 1.029 249 V CB -0.242 31.634 31.823 0.089 0.000 0.663 249 V HN 0.318 nan 8.190 nan 0.000 0.454 250 I N 0.848 121.471 120.570 0.089 0.000 2.339 250 I HA 0.060 4.232 4.170 0.005 0.000 0.245 250 I C 2.660 178.819 176.117 0.070 0.000 1.096 250 I CA 1.686 63.048 61.300 0.104 0.000 1.408 250 I CB -2.021 36.064 38.000 0.142 0.000 1.092 250 I HN 0.394 nan 8.210 nan 0.000 0.423 251 G N 0.776 109.606 108.800 0.050 0.000 2.404 251 G HA2 -0.244 3.718 3.960 0.005 0.000 0.214 251 G HA3 -0.244 3.718 3.960 0.005 0.000 0.214 251 G C 1.834 176.738 174.900 0.006 0.000 1.189 251 G CA 0.828 45.939 45.100 0.018 0.000 0.789 251 G HN 0.323 nan 8.290 nan 0.000 0.533 252 K N -0.198 120.208 120.400 0.011 0.000 2.202 252 K HA 0.177 4.500 4.320 0.005 0.000 0.201 252 K C 2.438 179.036 176.600 -0.003 0.000 1.051 252 K CA 0.116 56.404 56.287 0.002 0.000 0.977 252 K CB 0.071 32.574 32.500 0.005 0.000 0.792 252 K HN 0.109 nan 8.250 nan 0.000 0.469 253 R N -0.817 119.685 120.500 0.003 0.000 2.300 253 R HA 0.136 4.479 4.340 0.005 0.000 0.199 253 R C 0.587 176.867 176.300 -0.034 0.000 0.920 253 R CA 0.625 56.717 56.100 -0.012 0.000 1.046 253 R CB 0.690 30.990 30.300 -0.001 0.000 0.984 253 R HN 0.462 nan 8.270 nan 0.000 0.493 254 G N 0.942 109.733 108.800 -0.014 0.000 2.143 254 G HA2 -0.278 3.685 3.960 0.005 0.000 0.248 254 G HA3 -0.278 3.685 3.960 0.005 0.000 0.248 254 G C 0.079 174.966 174.900 -0.021 0.000 0.991 254 G CA 0.277 45.364 45.100 -0.022 0.000 0.689 254 G HN 0.298 nan 8.290 nan 0.000 0.522 255 S N -0.115 115.598 115.700 0.021 0.000 2.600 255 S HA 0.407 4.879 4.470 0.005 0.000 0.265 255 S C 1.066 175.776 174.600 0.183 0.000 1.325 255 S CA 0.013 58.267 58.200 0.090 0.000 1.002 255 S CB 0.974 64.237 63.200 0.105 0.000 0.921 255 S HN 0.283 nan 8.310 nan 0.000 0.554 256 D N 0.252 120.796 120.400 0.240 0.000 2.269 256 D HA 0.248 4.891 4.640 0.005 0.000 0.220 256 D C 0.214 176.612 176.300 0.164 0.000 0.962 256 D CA 0.946 55.105 54.000 0.264 0.000 0.884 256 D CB 0.270 41.210 40.800 0.233 0.000 1.023 256 D HN 0.321 nan 8.370 nan 0.000 0.484 257 I N 1.436 122.072 120.570 0.109 0.000 2.582 257 I HA 0.263 4.436 4.170 0.005 0.000 0.292 257 I C -0.399 175.777 176.117 0.098 0.000 1.066 257 I CA -1.043 60.297 61.300 0.068 0.000 1.053 257 I CB 2.875 40.876 38.000 0.002 0.000 1.241 257 I HN -0.157 nan 8.210 nan 0.000 0.421 258 I N 3.839 124.472 120.570 0.105 0.000 2.385 258 I HA 0.565 4.737 4.170 0.005 0.000 0.294 258 I C -0.794 175.362 176.117 0.066 0.000 0.988 258 I CA -0.429 60.932 61.300 0.102 0.000 1.265 258 I CB 1.305 39.385 38.000 0.134 0.000 1.388 258 I HN 0.389 nan 8.210 nan 0.000 0.480 259 I N 6.557 127.163 120.570 0.060 0.000 2.312 259 I HA 0.398 4.570 4.170 0.005 0.000 0.290 259 I C -0.649 175.458 176.117 -0.016 0.000 1.008 259 I CA -0.718 60.601 61.300 0.031 0.000 1.226 259 I CB 1.698 39.738 38.000 0.066 0.000 1.371 259 I HN 0.391 nan 8.210 nan 0.000 0.468 260 V N 5.910 125.766 119.914 -0.097 0.000 2.483 260 V HA 0.536 4.659 4.120 0.005 0.000 0.297 260 V C 0.556 176.539 176.094 -0.186 0.000 1.027 260 V CA -0.286 61.889 62.300 -0.208 0.000 0.855 260 V CB 1.413 32.936 31.823 -0.501 0.000 0.995 260 V HN 0.937 nan 8.190 nan 0.000 0.424 261 G N 3.280 112.006 108.800 -0.124 0.000 2.529 261 G HA2 0.105 4.068 3.960 0.005 0.000 0.220 261 G HA3 0.105 4.068 3.960 0.005 0.000 0.220 261 G C 1.102 175.938 174.900 -0.107 0.000 1.976 261 G CA -0.121 44.926 45.100 -0.088 0.000 0.789 261 G HN 0.538 nan 8.290 nan 0.000 0.695 262 R N 0.318 120.781 120.500 -0.061 0.000 2.117 262 R HA -0.061 4.282 4.340 0.005 0.000 0.243 262 R C 2.639 178.871 176.300 -0.113 0.000 1.143 262 R CA 1.204 57.265 56.100 -0.064 0.000 0.968 262 R CB -0.545 29.745 30.300 -0.017 0.000 0.863 262 R HN 0.399 nan 8.270 nan 0.000 0.444 263 G N 0.386 109.066 108.800 -0.199 0.000 2.485 263 G HA2 -0.229 3.733 3.960 0.005 0.000 0.221 263 G HA3 -0.229 3.733 3.960 0.005 0.000 0.221 263 G C 1.316 176.178 174.900 -0.064 0.000 1.115 263 G CA 0.818 45.823 45.100 -0.159 0.000 0.751 263 G HN 0.241 nan 8.290 nan 0.000 0.567 264 I N 0.342 120.814 120.570 -0.164 0.000 2.899 264 I HA 0.132 4.305 4.170 0.005 0.000 0.257 264 I C 2.533 178.619 176.117 -0.050 0.000 1.115 264 I CA 0.252 61.505 61.300 -0.078 0.000 1.451 264 I CB -0.060 37.856 38.000 -0.140 0.000 1.251 264 I HN 0.204 nan 8.210 nan 0.000 0.456 265 I N -1.609 118.920 120.570 -0.068 0.000 2.614 265 I HA -0.124 4.048 4.170 0.005 0.000 0.258 265 I C 2.059 178.158 176.117 -0.029 0.000 1.189 265 I CA 1.300 62.572 61.300 -0.046 0.000 1.462 265 I CB -0.394 37.578 38.000 -0.047 0.000 1.092 265 I HN -0.005 nan 8.210 nan 0.000 0.442 266 S N 1.265 116.948 115.700 -0.028 0.000 2.489 266 S HA 0.309 4.782 4.470 0.005 0.000 0.228 266 S C 1.318 175.912 174.600 -0.008 0.000 0.995 266 S CA 0.412 58.602 58.200 -0.017 0.000 0.934 266 S CB -0.338 62.851 63.200 -0.018 0.000 0.771 266 S HN 0.638 nan 8.310 nan 0.000 0.522 267 A N 1.096 123.914 122.820 -0.003 0.000 2.425 267 A HA 0.643 4.965 4.320 0.005 0.000 0.242 267 A C 1.549 179.132 177.584 -0.001 0.000 1.077 267 A CA 0.281 52.321 52.037 0.005 0.000 0.781 267 A CB -0.023 18.988 19.000 0.020 0.000 1.020 267 A HN 0.329 nan 8.150 nan 0.000 0.494 268 A N 0.825 123.645 122.820 0.000 0.000 1.877 268 A HA -0.029 4.293 4.320 0.005 0.000 0.216 268 A C 1.046 178.628 177.584 -0.003 0.000 1.186 268 A CA 1.879 53.915 52.037 -0.002 0.000 0.620 268 A CB -0.287 18.712 19.000 -0.002 0.000 0.822 268 A HN 0.801 nan 8.150 nan 0.000 0.443 269 D N -1.322 119.078 120.400 -0.001 0.000 2.467 269 D HA 0.412 5.055 4.640 0.005 0.000 0.220 269 D C 0.827 177.127 176.300 0.000 0.000 1.103 269 D CA -0.409 53.590 54.000 -0.002 0.000 0.886 269 D CB 0.706 41.505 40.800 -0.001 0.000 1.025 269 D HN 0.028 nan 8.370 nan 0.000 0.514 270 R N 2.066 122.562 120.500 -0.007 0.000 2.189 270 R HA -0.008 4.335 4.340 0.005 0.000 0.223 270 R C 1.708 178.003 176.300 -0.009 0.000 1.092 270 R CA 0.446 56.541 56.100 -0.010 0.000 0.989 270 R CB -0.196 30.088 30.300 -0.026 0.000 0.876 270 R HN 0.397 nan 8.270 nan 0.000 0.457 271 L N 0.543 121.758 121.223 -0.014 0.000 2.044 271 L HA -0.057 4.285 4.340 0.005 0.000 0.205 271 L C 1.980 178.849 176.870 -0.001 0.000 1.075 271 L CA 1.869 56.698 54.840 -0.018 0.000 0.747 271 L CB -0.595 41.450 42.059 -0.024 0.000 0.903 271 L HN 0.049 nan 8.230 nan 0.000 0.435 272 E N 0.150 120.352 120.200 0.004 0.000 2.058 272 E HA -0.187 4.166 4.350 0.005 0.000 0.194 272 E C 2.108 178.725 176.600 0.029 0.000 0.997 272 E CA 1.708 58.113 56.400 0.009 0.000 0.801 272 E CB -0.469 29.234 29.700 0.004 0.000 0.746 272 E HN 0.533 nan 8.360 nan 0.000 0.450 273 A N 0.855 123.703 122.820 0.048 0.000 1.883 273 A HA -0.089 4.234 4.320 0.005 0.000 0.217 273 A C 2.482 180.179 177.584 0.188 0.000 1.186 273 A CA 2.406 54.511 52.037 0.114 0.000 0.624 273 A CB -1.162 17.910 19.000 0.119 0.000 0.822 273 A HN 0.397 nan 8.150 nan 0.000 0.444 274 A N -0.589 122.294 122.820 0.106 0.000 1.908 274 A HA -0.177 4.146 4.320 0.005 0.000 0.218 274 A C 1.964 179.610 177.584 0.102 0.000 1.181 274 A CA 1.753 53.847 52.037 0.095 0.000 0.627 274 A CB -0.436 18.566 19.000 0.004 0.000 0.818 274 A HN 0.494 nan 8.150 nan 0.000 0.445 275 E N -0.682 119.551 120.200 0.056 0.000 2.106 275 E HA -0.144 4.208 4.350 0.005 0.000 0.192 275 E C 2.083 178.708 176.600 0.041 0.000 0.984 275 E CA 0.955 57.376 56.400 0.037 0.000 0.806 275 E CB -0.354 29.354 29.700 0.012 0.000 0.750 275 E HN 0.517 nan 8.360 nan 0.000 0.458 276 M N -0.335 119.277 119.600 0.021 0.000 2.108 276 M HA -0.170 4.313 4.480 0.005 0.000 0.261 276 M C 2.154 178.394 176.300 -0.099 0.000 1.066 276 M CA 1.425 56.686 55.300 -0.064 0.000 1.107 276 M CB -1.117 31.395 32.600 -0.147 0.000 1.356 276 M HN 0.154 nan 8.290 nan 0.000 0.406 277 Y N -0.323 119.990 120.300 0.022 0.000 2.200 277 Y HA -0.155 4.397 4.550 0.004 0.000 0.290 277 Y C 2.750 178.692 175.900 0.069 0.000 1.137 277 Y CA 1.583 59.705 58.100 0.036 0.000 1.163 277 Y CB -0.465 38.006 38.460 0.019 0.000 0.988 277 Y HN 0.216 nan 8.280 nan 0.000 0.518 278 R N 0.917 121.536 120.500 0.197 0.000 2.080 278 R HA -0.203 4.140 4.340 0.005 0.000 0.236 278 R C 2.016 178.435 176.300 0.200 0.000 1.137 278 R CA 1.994 58.193 56.100 0.165 0.000 0.943 278 R CB -0.153 30.196 30.300 0.082 0.000 0.846 278 R HN 0.250 nan 8.270 nan 0.000 0.431 279 K N -0.124 120.360 120.400 0.141 0.000 2.057 279 K HA -0.109 4.213 4.320 0.005 0.000 0.207 279 K C 2.123 178.828 176.600 0.175 0.000 1.049 279 K CA 1.458 57.843 56.287 0.163 0.000 0.931 279 K CB -0.180 32.375 32.500 0.090 0.000 0.714 279 K HN 0.251 nan 8.250 nan 0.000 0.440 280 A N 1.488 124.372 122.820 0.106 0.000 1.877 280 A HA -0.148 4.175 4.320 0.005 0.000 0.216 280 A C 2.379 180.051 177.584 0.147 0.000 1.186 280 A CA 1.994 54.078 52.037 0.080 0.000 0.620 280 A CB -0.773 18.220 19.000 -0.010 0.000 0.822 280 A HN 0.345 nan 8.150 nan 0.000 0.443 281 A N -1.709 121.236 122.820 0.209 0.000 1.897 281 A HA -0.126 4.197 4.320 0.005 0.000 0.215 281 A C 2.136 179.913 177.584 0.322 0.000 1.181 281 A CA 1.205 53.391 52.037 0.248 0.000 0.620 281 A CB -0.829 18.330 19.000 0.266 0.000 0.821 281 A HN 0.832 nan 8.150 nan 0.000 0.443 282 W N 0.765 122.174 121.300 0.181 0.000 2.379 282 W HA -0.166 4.497 4.660 0.005 0.000 0.307 282 W C 1.777 178.440 176.519 0.240 0.000 1.200 282 W CA 2.054 59.549 57.345 0.250 0.000 1.297 282 W CB -0.100 29.477 29.460 0.195 0.000 1.140 282 W HN 0.405 nan 8.180 nan 0.000 0.507 283 E N 0.475 120.804 120.200 0.216 0.000 2.110 283 E HA -0.151 4.202 4.350 0.005 0.000 0.193 283 E C 2.291 178.880 176.600 -0.018 0.000 0.988 283 E CA 1.977 58.412 56.400 0.059 0.000 0.804 283 E CB -0.752 29.004 29.700 0.093 0.000 0.745 283 E HN 0.229 nan 8.360 nan 0.000 0.458 284 A N -0.185 122.660 122.820 0.042 0.000 1.972 284 A HA -0.202 4.121 4.320 0.005 0.000 0.219 284 A C 2.125 179.704 177.584 -0.008 0.000 1.169 284 A CA 1.552 53.603 52.037 0.023 0.000 0.635 284 A CB -0.778 18.263 19.000 0.069 0.000 0.810 284 A HN 0.478 nan 8.150 nan 0.000 0.446 285 Y N 0.584 120.792 120.300 -0.154 0.000 2.163 285 Y HA -0.112 4.440 4.550 0.004 0.000 0.288 285 Y C 1.829 177.504 175.900 -0.376 0.000 1.136 285 Y CA 1.644 59.579 58.100 -0.276 0.000 1.147 285 Y CB -0.481 37.757 38.460 -0.371 0.000 0.987 285 Y HN 0.181 nan 8.280 nan 0.000 0.509 286 L N 0.368 121.132 121.223 -0.766 0.000 2.042 286 L HA -0.251 4.091 4.340 0.005 0.000 0.210 286 L C 2.886 179.498 176.870 -0.429 0.000 1.076 286 L CA 1.784 56.185 54.840 -0.733 0.000 0.749 286 L CB -1.075 40.705 42.059 -0.465 0.000 0.893 286 L HN 0.472 nan 8.230 nan 0.000 0.432 287 S N 0.132 115.671 115.700 -0.269 0.000 2.370 287 S HA -0.305 4.167 4.470 0.005 0.000 0.226 287 S C 2.152 176.647 174.600 -0.175 0.000 1.033 287 S CA 1.481 59.579 58.200 -0.170 0.000 1.011 287 S CB -0.460 62.680 63.200 -0.100 0.000 0.852 287 S HN 0.380 nan 8.310 nan 0.000 0.457 288 R N -0.240 120.143 120.500 -0.195 0.000 2.148 288 R HA 0.056 4.399 4.340 0.005 0.000 0.227 288 R C 2.139 178.316 176.300 -0.205 0.000 1.103 288 R CA 1.053 57.056 56.100 -0.161 0.000 0.983 288 R CB -0.344 29.886 30.300 -0.117 0.000 0.874 288 R HN 0.411 nan 8.270 nan 0.000 0.451 289 L N -0.704 120.320 121.223 -0.332 0.000 2.056 289 L HA 0.129 4.472 4.340 0.005 0.000 0.207 289 L C 1.064 177.809 176.870 -0.209 0.000 1.078 289 L CA 2.039 56.682 54.840 -0.328 0.000 0.749 289 L CB -0.272 41.474 42.059 -0.522 0.000 0.901 289 L HN 0.460 nan 8.230 nan 0.000 0.433 290 G N 0.000 108.685 108.800 -0.192 0.000 5.446 290 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 290 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 290 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925