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 3mi2_1_A DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFED 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 0.000 176.596 176.600 -0.007 0.000 0.988 34 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 34 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 35 E N 3.695 123.882 120.200 -0.023 0.000 2.316 35 E HA 0.232 4.586 4.350 0.008 0.000 0.275 35 E C -0.794 175.787 176.600 -0.031 0.000 1.029 35 E CA -0.362 56.024 56.400 -0.023 0.000 0.871 35 E CB 0.677 30.348 29.700 -0.048 0.000 1.022 35 E HN 0.347 nan 8.360 nan 0.000 0.418 36 L N 3.738 124.960 121.223 -0.001 0.000 2.334 36 L HA 0.255 4.599 4.340 0.008 0.000 0.277 36 L C 0.557 177.427 176.870 0.000 0.000 1.075 36 L CA -0.740 54.105 54.840 0.009 0.000 0.804 36 L CB 1.406 43.492 42.059 0.044 0.000 1.174 36 L HN 0.660 nan 8.230 nan 0.000 0.438 37 S N 1.135 116.836 115.700 0.001 0.000 2.580 37 S HA 0.078 4.553 4.470 0.008 0.000 0.266 37 S C 1.055 175.726 174.600 0.119 0.000 1.354 37 S CA -0.302 57.916 58.200 0.031 0.000 1.008 37 S CB 0.344 63.590 63.200 0.076 0.000 0.898 37 S HN 0.384 nan 8.310 nan 0.000 0.555 38 F N 1.559 121.635 119.950 0.210 0.000 2.126 38 F HA 0.085 4.616 4.527 0.007 0.000 0.299 38 F C 2.713 178.570 175.800 0.096 0.000 1.096 38 F CA 1.195 59.249 58.000 0.090 0.000 1.255 38 F CB -1.535 37.471 39.000 0.010 0.000 0.997 38 F HN 0.794 nan 8.300 nan 0.000 0.479 39 G N -0.732 108.246 108.800 0.297 0.000 2.422 39 G HA2 -0.117 3.848 3.960 0.008 0.000 0.218 39 G HA3 -0.117 3.848 3.960 0.008 0.000 0.218 39 G C 1.884 176.864 174.900 0.134 0.000 1.146 39 G CA 0.848 46.064 45.100 0.192 0.000 0.769 39 G HN 0.475 nan 8.290 nan 0.000 0.547 40 A N 0.696 123.589 122.820 0.121 0.000 1.929 40 A HA 0.111 4.436 4.320 0.008 0.000 0.216 40 A C 2.406 180.041 177.584 0.085 0.000 1.176 40 A CA 1.299 53.387 52.037 0.084 0.000 0.628 40 A CB -0.306 18.733 19.000 0.065 0.000 0.816 40 A HN 0.327 nan 8.150 nan 0.000 0.444 41 R N -0.282 120.287 120.500 0.115 0.000 2.120 41 R HA -0.081 4.264 4.340 0.008 0.000 0.234 41 R C 2.277 178.623 176.300 0.076 0.000 1.123 41 R CA 1.079 57.242 56.100 0.106 0.000 0.975 41 R CB -0.449 29.948 30.300 0.162 0.000 0.866 41 R HN 0.495 nan 8.270 nan 0.000 0.446 42 A N 1.088 123.960 122.820 0.088 0.000 2.131 42 A HA -0.176 4.149 4.320 0.008 0.000 0.220 42 A C 1.425 179.029 177.584 0.034 0.000 1.158 42 A CA 1.337 53.407 52.037 0.056 0.000 0.665 42 A CB -0.154 18.886 19.000 0.067 0.000 0.795 42 A HN 0.354 nan 8.150 nan 0.000 0.460 43 E N -0.827 119.395 120.200 0.037 0.000 2.481 43 E HA 0.246 4.600 4.350 0.008 0.000 0.198 43 E C -0.392 176.217 176.600 0.015 0.000 1.027 43 E CA -0.484 55.931 56.400 0.024 0.000 0.900 43 E CB 0.138 29.856 29.700 0.029 0.000 0.993 43 E HN 0.535 nan 8.360 nan 0.000 0.482 44 L N 1.938 123.170 121.223 0.014 0.000 2.506 44 L HA -0.017 4.327 4.340 0.008 0.000 0.281 44 L C -1.355 175.511 176.870 -0.007 0.000 1.228 44 L CA -1.010 53.834 54.840 0.007 0.000 0.850 44 L CB 0.235 42.297 42.059 0.004 0.000 1.110 44 L HN -0.118 nan 8.230 nan 0.000 0.496 45 P HA -0.159 nan 4.420 nan 0.000 0.216 45 P C 0.825 178.112 177.300 -0.021 0.000 1.153 45 P CA 1.553 64.648 63.100 -0.008 0.000 0.858 45 P CB 0.139 31.839 31.700 0.000 0.000 0.789 46 R N -1.573 118.910 120.500 -0.028 0.000 2.334 46 R HA 0.171 4.515 4.340 0.008 0.000 0.220 46 R C 0.501 176.750 176.300 -0.086 0.000 0.917 46 R CA -0.548 55.524 56.100 -0.046 0.000 1.073 46 R CB -0.491 29.787 30.300 -0.036 0.000 1.056 46 R HN 0.193 nan 8.270 nan 0.000 0.506 47 I N 1.463 121.988 120.570 -0.075 0.000 2.710 47 I HA -0.121 4.054 4.170 0.008 0.000 0.286 47 I C 0.624 176.707 176.117 -0.056 0.000 1.181 47 I CA 0.034 61.284 61.300 -0.083 0.000 1.430 47 I CB 0.172 38.143 38.000 -0.048 0.000 1.367 47 I HN 0.122 nan 8.210 nan 0.000 0.577 48 H N 8.844 127.828 119.070 -0.144 0.000 2.652 48 H HA 0.194 4.755 4.556 0.008 0.000 0.349 48 H C -1.931 173.357 175.328 -0.066 0.000 1.099 48 H CA -1.568 54.422 56.048 -0.096 0.000 1.417 48 H CB 1.392 31.080 29.762 -0.124 0.000 1.457 48 H HN 0.437 nan 8.280 nan 0.000 0.568 49 P HA -0.162 nan 4.420 nan 0.000 0.218 49 P C 1.604 178.966 177.300 0.104 0.000 1.148 49 P CA 0.774 63.843 63.100 -0.053 0.000 0.822 49 P CB 0.358 31.981 31.700 -0.129 0.000 0.784 50 V N 0.037 120.159 119.914 0.346 0.000 2.379 50 V HA -0.201 3.924 4.120 0.008 0.000 0.245 50 V C 2.478 178.602 176.094 0.051 0.000 1.044 50 V CA 2.078 64.480 62.300 0.170 0.000 1.036 50 V CB -1.716 30.168 31.823 0.103 0.000 0.664 50 V HN 0.095 nan 8.190 nan 0.000 0.453 51 A N -0.531 122.313 122.820 0.041 0.000 1.902 51 A HA -0.243 4.082 4.320 0.008 0.000 0.217 51 A C 2.564 180.137 177.584 -0.018 0.000 1.181 51 A CA 2.289 54.301 52.037 -0.041 0.000 0.623 51 A CB -0.778 18.175 19.000 -0.079 0.000 0.818 51 A HN 0.473 nan 8.150 nan 0.000 0.443 52 S N -0.613 115.092 115.700 0.008 0.000 2.368 52 S HA -0.194 4.281 4.470 0.008 0.000 0.224 52 S C 2.122 176.728 174.600 0.009 0.000 1.029 52 S CA 1.871 60.075 58.200 0.007 0.000 0.988 52 S CB -0.317 62.884 63.200 0.003 0.000 0.838 52 S HN 0.617 nan 8.310 nan 0.000 0.462 53 K N 0.138 120.544 120.400 0.010 0.000 2.032 53 K HA -0.133 4.191 4.320 0.008 0.000 0.209 53 K C 2.159 178.758 176.600 -0.001 0.000 1.048 53 K CA 1.614 57.906 56.287 0.008 0.000 0.927 53 K CB -0.399 32.109 32.500 0.014 0.000 0.712 53 K HN 0.369 nan 8.250 nan 0.000 0.441 54 L N 1.556 122.770 121.223 -0.015 0.000 1.989 54 L HA -0.156 4.188 4.340 0.008 0.000 0.211 54 L C 2.023 178.853 176.870 -0.065 0.000 1.071 54 L CA 1.603 56.418 54.840 -0.041 0.000 0.749 54 L CB -0.480 41.537 42.059 -0.071 0.000 0.890 54 L HN 0.243 nan 8.230 nan 0.000 0.431 55 L N -0.825 120.362 121.223 -0.059 0.000 2.079 55 L HA -0.213 4.132 4.340 0.008 0.000 0.210 55 L C 2.767 179.658 176.870 0.034 0.000 1.081 55 L CA 1.394 56.208 54.840 -0.043 0.000 0.752 55 L CB -0.509 41.567 42.059 0.028 0.000 0.896 55 L HN 0.249 nan 8.230 nan 0.000 0.433 56 R N 0.007 120.531 120.500 0.039 0.000 2.092 56 R HA -0.147 4.198 4.340 0.008 0.000 0.231 56 R C 2.218 178.545 176.300 0.045 0.000 1.119 56 R CA 1.446 57.581 56.100 0.057 0.000 0.970 56 R CB -0.409 29.916 30.300 0.042 0.000 0.864 56 R HN 0.344 nan 8.270 nan 0.000 0.440 57 L N -2.115 119.119 121.223 0.018 0.000 2.240 57 L HA 0.092 4.437 4.340 0.008 0.000 0.211 57 L C 2.042 178.908 176.870 -0.006 0.000 1.106 57 L CA 1.356 56.203 54.840 0.011 0.000 0.793 57 L CB -0.489 41.579 42.059 0.015 0.000 0.927 57 L HN -0.042 nan 8.230 nan 0.000 0.446 58 M N -0.299 119.287 119.600 -0.024 0.000 2.086 58 M HA -0.192 4.293 4.480 0.008 0.000 0.261 58 M C 2.475 178.823 176.300 0.079 0.000 1.067 58 M CA 2.029 57.306 55.300 -0.039 0.000 1.116 58 M CB -0.392 32.077 32.600 -0.218 0.000 1.348 58 M HN 0.383 nan 8.290 nan 0.000 0.407 59 Q N 0.811 120.737 119.800 0.210 0.000 2.079 59 Q HA -0.171 4.174 4.340 0.008 0.000 0.200 59 Q C 1.907 177.988 176.000 0.136 0.000 0.974 59 Q CA 1.790 57.796 55.803 0.339 0.000 0.840 59 Q CB -0.164 28.767 28.738 0.322 0.000 0.898 59 Q HN 0.370 nan 8.270 nan 0.000 0.430 60 K N -0.086 120.350 120.400 0.061 0.000 2.057 60 K HA -0.149 4.176 4.320 0.008 0.000 0.207 60 K C 1.354 177.922 176.600 -0.053 0.000 1.049 60 K CA 1.474 57.772 56.287 0.018 0.000 0.931 60 K CB 0.025 32.537 32.500 0.019 0.000 0.714 60 K HN 0.073 nan 8.250 nan 0.000 0.440 61 K N 0.506 120.843 120.400 -0.105 0.000 2.404 61 K HA 0.040 4.365 4.320 0.008 0.000 0.194 61 K C -0.550 175.836 176.600 -0.358 0.000 1.023 61 K CA 0.210 56.401 56.287 -0.161 0.000 1.094 61 K CB 0.455 32.896 32.500 -0.098 0.000 0.841 61 K HN 0.196 nan 8.250 nan 0.000 0.523 62 E N 1.103 120.928 120.200 -0.625 0.000 2.252 62 E HA -0.201 4.153 4.350 0.008 0.000 0.218 62 E C -0.622 175.244 176.600 -1.224 0.000 1.253 62 E CA 0.572 56.032 56.400 -1.566 0.000 0.705 62 E CB -1.480 27.496 29.700 -1.207 0.000 1.172 62 E HN 0.173 nan 8.360 nan 0.000 0.369 63 T N 0.654 114.830 114.554 -0.630 0.000 2.916 63 T HA 0.412 4.767 4.350 0.008 0.000 0.298 63 T C -0.448 174.293 174.700 0.068 0.000 1.031 63 T CA -0.615 61.392 62.100 -0.156 0.000 0.993 63 T CB 0.864 69.668 68.868 -0.106 0.000 1.045 63 T HN 0.257 nan 8.240 nan 0.000 0.454 64 N N 4.578 123.413 118.700 0.225 0.000 2.497 64 N HA 0.197 4.942 4.740 0.008 0.000 0.284 64 N C -0.736 174.833 175.510 0.098 0.000 1.459 64 N CA -0.506 52.613 53.050 0.116 0.000 0.899 64 N CB 0.194 38.775 38.487 0.157 0.000 1.316 64 N HN 0.400 nan 8.380 nan 0.000 0.500 65 L N 0.696 121.963 121.223 0.074 0.000 2.282 65 L HA 0.514 4.859 4.340 0.008 0.000 0.288 65 L C -0.788 176.083 176.870 0.002 0.000 1.033 65 L CA -0.892 53.980 54.840 0.053 0.000 0.807 65 L CB 1.268 43.362 42.059 0.058 0.000 1.209 65 L HN 0.297 nan 8.230 nan 0.000 0.423 66 C N 6.761 126.062 119.300 0.001 0.000 2.264 66 C HA 0.544 5.009 4.460 0.008 0.000 0.324 66 C C -0.098 174.857 174.990 -0.059 0.000 1.267 66 C CA -1.065 57.947 59.018 -0.011 0.000 1.618 66 C CB -0.178 27.595 27.740 0.053 0.000 2.278 66 C HN 0.863 nan 8.230 nan 0.000 0.499 67 L N 6.140 127.296 121.223 -0.112 0.000 2.361 67 L HA 0.331 4.675 4.340 0.008 0.000 0.278 67 L C 0.574 177.364 176.870 -0.132 0.000 1.113 67 L CA 0.942 55.697 54.840 -0.141 0.000 0.849 67 L CB 1.096 43.044 42.059 -0.186 0.000 1.155 67 L HN 0.767 nan 8.230 nan 0.000 0.452 68 S N 4.735 120.359 115.700 -0.126 0.000 2.411 68 S HA 0.540 5.015 4.470 0.008 0.000 0.304 68 S C 0.428 174.960 174.600 -0.114 0.000 1.098 68 S CA -0.391 57.730 58.200 -0.133 0.000 1.068 68 S CB -0.145 62.993 63.200 -0.104 0.000 1.032 68 S HN 0.867 nan 8.310 nan 0.000 0.511 69 A N 4.765 127.512 122.820 -0.122 0.000 3.037 69 A HA 0.260 4.584 4.320 0.008 0.000 0.272 69 A C -0.159 177.392 177.584 -0.055 0.000 1.723 69 A CA -0.513 51.469 52.037 -0.091 0.000 1.413 69 A CB -0.256 18.687 19.000 -0.095 0.000 1.112 69 A HN 0.717 nan 8.150 nan 0.000 0.606 70 D N 1.924 122.304 120.400 -0.033 0.000 2.522 70 D HA 0.346 4.991 4.640 0.008 0.000 0.218 70 D C 0.066 176.366 176.300 -0.000 0.000 1.149 70 D CA 0.437 54.443 54.000 0.010 0.000 0.981 70 D CB 0.733 41.553 40.800 0.033 0.000 1.041 70 D HN 0.393 nan 8.370 nan 0.000 0.518 71 V N -1.215 118.698 119.914 -0.002 0.000 3.130 71 V HA 0.601 4.725 4.120 0.008 0.000 0.310 71 V C 0.792 176.888 176.094 0.004 0.000 1.158 71 V CA -0.867 61.431 62.300 -0.004 0.000 1.029 71 V CB 1.951 33.766 31.823 -0.012 0.000 1.057 71 V HN 0.171 nan 8.190 nan 0.000 0.436 72 S N 1.181 116.884 115.700 0.006 0.000 2.523 72 S HA 0.382 4.857 4.470 0.008 0.000 0.217 72 S C 0.067 174.678 174.600 0.018 0.000 0.996 72 S CA 0.112 58.321 58.200 0.015 0.000 0.921 72 S CB 0.093 63.301 63.200 0.014 0.000 0.829 72 S HN 0.846 nan 8.310 nan 0.000 0.495 73 L N 2.028 123.257 121.223 0.009 0.000 2.305 73 L HA 0.781 5.126 4.340 0.008 0.000 0.284 73 L C 1.070 177.939 176.870 -0.002 0.000 1.013 73 L CA -0.248 54.596 54.840 0.006 0.000 0.819 73 L CB 1.095 43.154 42.059 0.001 0.000 1.227 73 L HN 0.112 nan 8.230 nan 0.000 0.417 74 A N 4.928 127.745 122.820 -0.005 0.000 1.927 74 A HA -0.242 4.082 4.320 0.008 0.000 0.220 74 A C 2.265 179.834 177.584 -0.024 0.000 1.185 74 A CA 2.209 54.232 52.037 -0.024 0.000 0.639 74 A CB -0.518 18.457 19.000 -0.043 0.000 0.820 74 A HN 0.900 nan 8.150 nan 0.000 0.451 75 R N -0.449 120.040 120.500 -0.018 0.000 2.096 75 R HA -0.168 4.176 4.340 0.008 0.000 0.235 75 R C 2.214 178.507 176.300 -0.011 0.000 1.127 75 R CA 1.788 57.879 56.100 -0.014 0.000 0.968 75 R CB -0.273 30.020 30.300 -0.011 0.000 0.861 75 R HN 0.739 nan 8.270 nan 0.000 0.440 76 E N 0.181 120.375 120.200 -0.011 0.000 2.072 76 E HA -0.195 4.159 4.350 0.008 0.000 0.190 76 E C 2.006 178.596 176.600 -0.016 0.000 0.982 76 E CA 0.948 57.341 56.400 -0.012 0.000 0.803 76 E CB -0.079 29.614 29.700 -0.011 0.000 0.755 76 E HN 0.267 nan 8.360 nan 0.000 0.453 77 L N 1.048 122.260 121.223 -0.019 0.000 2.013 77 L HA -0.227 4.117 4.340 0.008 0.000 0.212 77 L C 2.082 178.945 176.870 -0.012 0.000 1.073 77 L CA 1.810 56.636 54.840 -0.023 0.000 0.753 77 L CB -0.471 41.571 42.059 -0.028 0.000 0.890 77 L HN 0.232 nan 8.230 nan 0.000 0.432 78 L N -1.329 119.891 121.223 -0.006 0.000 2.109 78 L HA -0.152 4.192 4.340 0.008 0.000 0.207 78 L C 2.639 179.524 176.870 0.026 0.000 1.086 78 L CA 1.043 55.893 54.840 0.016 0.000 0.760 78 L CB -0.559 41.502 42.059 0.003 0.000 0.910 78 L HN 0.387 nan 8.230 nan 0.000 0.437 79 Q N 0.039 119.845 119.800 0.009 0.000 2.084 79 Q HA -0.183 4.162 4.340 0.008 0.000 0.202 79 Q C 2.380 178.379 176.000 -0.002 0.000 0.978 79 Q CA 1.318 57.126 55.803 0.008 0.000 0.844 79 Q CB -0.128 28.610 28.738 0.000 0.000 0.898 79 Q HN 0.500 nan 8.270 nan 0.000 0.426 80 L N 0.062 121.274 121.223 -0.018 0.000 2.017 80 L HA -0.191 4.153 4.340 0.008 0.000 0.208 80 L C 2.535 179.368 176.870 -0.061 0.000 1.073 80 L CA 1.024 55.837 54.840 -0.045 0.000 0.745 80 L CB -0.612 41.412 42.059 -0.058 0.000 0.894 80 L HN 0.214 nan 8.230 nan 0.000 0.432 81 A N -0.274 122.528 122.820 -0.029 0.000 1.908 81 A HA -0.295 4.030 4.320 0.008 0.000 0.218 81 A C 1.998 179.645 177.584 0.105 0.000 1.181 81 A CA 2.253 54.292 52.037 0.004 0.000 0.627 81 A CB -0.608 18.478 19.000 0.143 0.000 0.818 81 A HN 0.436 nan 8.150 nan 0.000 0.445 82 D N -0.440 120.033 120.400 0.123 0.000 2.103 82 D HA 0.025 4.669 4.640 0.008 0.000 0.199 82 D C 2.117 178.401 176.300 -0.028 0.000 0.978 82 D CA 1.634 55.743 54.000 0.181 0.000 0.829 82 D CB -0.282 40.616 40.800 0.164 0.000 0.981 82 D HN 0.301 nan 8.370 nan 0.000 0.464 83 A N -0.339 122.456 122.820 -0.041 0.000 1.930 83 A HA -0.040 4.285 4.320 0.008 0.000 0.217 83 A C 1.997 179.496 177.584 -0.140 0.000 1.175 83 A CA 0.945 52.936 52.037 -0.077 0.000 0.627 83 A CB -0.408 18.566 19.000 -0.043 0.000 0.815 83 A HN 0.307 nan 8.150 nan 0.000 0.443 84 L N -0.570 120.561 121.223 -0.153 0.000 2.585 84 L HA 0.207 4.552 4.340 0.008 0.000 0.226 84 L C 2.450 179.182 176.870 -0.230 0.000 1.113 84 L CA 0.893 55.631 54.840 -0.170 0.000 0.876 84 L CB -0.676 41.291 42.059 -0.154 0.000 1.072 84 L HN 0.351 nan 8.230 nan 0.000 0.468 85 G N 1.138 109.764 108.800 -0.289 0.000 2.505 85 G HA2 -0.240 3.724 3.960 0.008 0.000 0.220 85 G HA3 -0.240 3.724 3.960 0.008 0.000 0.220 85 G C -0.672 174.179 174.900 -0.080 0.000 1.145 85 G CA 0.823 45.825 45.100 -0.163 0.000 0.761 85 G HN 0.303 nan 8.290 nan 0.000 0.571 86 P HA 0.064 nan 4.420 nan 0.000 0.226 86 P C 1.768 179.034 177.300 -0.056 0.000 1.153 86 P CA 1.074 64.133 63.100 -0.069 0.000 0.777 86 P CB 0.212 31.861 31.700 -0.086 0.000 0.794 87 S N -0.706 114.943 115.700 -0.085 0.000 2.548 87 S HA 0.143 4.617 4.470 0.008 0.000 0.215 87 S C 1.025 175.587 174.600 -0.064 0.000 0.976 87 S CA -0.088 58.070 58.200 -0.071 0.000 0.908 87 S CB -0.500 62.661 63.200 -0.065 0.000 0.781 87 S HN 0.192 nan 8.310 nan 0.000 0.519 88 I N -1.575 118.952 120.570 -0.072 0.000 2.646 88 I HA 0.468 4.643 4.170 0.008 0.000 0.299 88 I C 0.938 177.053 176.117 -0.003 0.000 1.036 88 I CA -1.224 60.028 61.300 -0.079 0.000 1.074 88 I CB 1.688 39.564 38.000 -0.207 0.000 1.258 88 I HN 0.104 nan 8.210 nan 0.000 0.430 89 C N 2.999 122.301 119.300 0.003 0.000 2.673 89 C HA 0.522 4.987 4.460 0.008 0.000 0.264 89 C C 0.465 175.524 174.990 0.114 0.000 1.304 89 C CA -0.256 58.791 59.018 0.048 0.000 1.727 89 C CB -0.594 27.134 27.740 -0.021 0.000 1.932 89 C HN 0.870 nan 8.230 nan 0.000 0.563 90 M N 0.539 120.175 119.600 0.061 0.000 2.490 90 M HA 0.530 5.015 4.480 0.008 0.000 0.286 90 M C -2.445 173.828 176.300 -0.045 0.000 1.185 90 M CA -0.581 54.783 55.300 0.107 0.000 0.912 90 M CB 2.047 34.709 32.600 0.103 0.000 1.744 90 M HN 0.254 nan 8.290 nan 0.000 0.494 91 L N 3.867 125.095 121.223 0.007 0.000 2.349 91 L HA 0.590 4.935 4.340 0.008 0.000 0.278 91 L C -1.222 175.663 176.870 0.024 0.000 0.996 91 L CA -0.402 54.372 54.840 -0.111 0.000 0.825 91 L CB 1.434 43.336 42.059 -0.262 0.000 1.243 91 L HN 0.735 nan 8.230 nan 0.000 0.412 92 K N 3.429 123.783 120.400 -0.077 0.000 2.211 92 K HA 0.492 4.816 4.320 0.008 0.000 0.275 92 K C -0.579 175.851 176.600 -0.283 0.000 1.024 92 K CA -0.414 55.729 56.287 -0.241 0.000 0.887 92 K CB 1.110 33.380 32.500 -0.384 0.000 1.084 92 K HN 0.700 nan 8.250 nan 0.000 0.463 93 T N 0.395 114.778 114.554 -0.285 0.000 2.945 93 T HA 0.340 4.695 4.350 0.008 0.000 0.286 93 T C -0.377 174.082 174.700 -0.401 0.000 1.025 93 T CA -0.849 61.119 62.100 -0.220 0.000 1.039 93 T CB 1.164 70.019 68.868 -0.020 0.000 1.068 93 T HN 0.515 nan 8.240 nan 0.000 0.497 94 H N 1.934 120.919 119.070 -0.142 0.000 2.736 94 H HA 0.328 4.888 4.556 0.007 0.000 0.271 94 H C 0.938 176.154 175.328 -0.187 0.000 1.184 94 H CA -0.566 55.380 56.048 -0.169 0.000 1.378 94 H CB 1.402 31.076 29.762 -0.147 0.000 1.428 94 H HN 0.544 nan 8.280 nan 0.000 0.500 95 V N 2.633 122.447 119.914 -0.167 0.000 2.568 95 V HA -0.212 3.912 4.120 0.008 0.000 0.253 95 V C 1.668 177.431 176.094 -0.552 0.000 1.072 95 V CA 2.387 64.456 62.300 -0.386 0.000 1.084 95 V CB 0.002 31.474 31.823 -0.585 0.000 0.676 95 V HN 0.701 nan 8.190 nan 0.000 0.469 96 D N -0.940 119.183 120.400 -0.462 0.000 2.349 96 D HA -0.059 4.586 4.640 0.008 0.000 0.224 96 D C 1.476 177.772 176.300 -0.007 0.000 1.029 96 D CA 0.624 54.535 54.000 -0.149 0.000 0.879 96 D CB -0.205 40.587 40.800 -0.014 0.000 0.906 96 D HN 0.568 nan 8.370 nan 0.000 0.528 97 I N -0.204 120.350 120.570 -0.026 0.000 4.057 97 I HA 0.095 4.269 4.170 0.008 0.000 0.334 97 I C 0.677 176.813 176.117 0.033 0.000 1.308 97 I CA -0.250 61.051 61.300 0.002 0.000 1.125 97 I CB 0.497 38.485 38.000 -0.020 0.000 1.034 97 I HN -0.175 nan 8.210 nan 0.000 0.401 98 L N 2.445 123.697 121.223 0.049 0.000 2.418 98 L HA 0.071 4.416 4.340 0.008 0.000 0.274 98 L C 1.176 178.120 176.870 0.123 0.000 1.135 98 L CA -0.071 54.822 54.840 0.088 0.000 0.870 98 L CB 0.223 42.362 42.059 0.135 0.000 1.154 98 L HN 0.214 nan 8.230 nan 0.000 0.462 99 N N 2.033 120.784 118.700 0.085 0.000 2.309 99 N HA -0.113 4.632 4.740 0.008 0.000 0.182 99 N C 0.426 175.997 175.510 0.101 0.000 1.018 99 N CA 0.904 54.004 53.050 0.083 0.000 0.876 99 N CB 0.025 38.542 38.487 0.050 0.000 0.972 99 N HN 0.662 nan 8.380 nan 0.000 0.434 100 D N -1.083 119.377 120.400 0.101 0.000 2.804 100 D HA 0.013 4.658 4.640 0.008 0.000 0.308 100 D C -0.211 176.143 176.300 0.090 0.000 1.371 100 D CA -0.770 53.278 54.000 0.081 0.000 0.823 100 D CB -1.248 39.570 40.800 0.030 0.000 1.126 100 D HN -0.010 nan 8.370 nan 0.000 0.467 101 F N 2.798 122.777 119.950 0.047 0.000 2.623 101 F HA 0.289 4.821 4.527 0.008 0.000 0.383 101 F C 0.365 176.198 175.800 0.055 0.000 1.077 101 F CA 0.530 58.564 58.000 0.057 0.000 1.268 101 F CB 0.611 39.720 39.000 0.182 0.000 1.053 101 F HN 0.118 nan 8.300 nan 0.000 0.571 102 T N 3.582 117.564 114.554 -0.954 0.000 2.864 102 T HA 0.375 4.730 4.350 0.008 0.000 0.299 102 T C 0.614 174.610 174.700 -1.173 0.000 1.166 102 T CA -0.962 60.641 62.100 -0.828 0.000 1.007 102 T CB 1.192 69.863 68.868 -0.328 0.000 1.219 102 T HN 0.640 nan 8.240 nan 0.000 0.506 103 L N 0.348 121.221 121.223 -0.583 0.000 2.191 103 L HA 0.018 4.362 4.340 0.008 0.000 0.212 103 L C 2.374 179.083 176.870 -0.268 0.000 1.103 103 L CA 1.487 56.136 54.840 -0.318 0.000 0.769 103 L CB -0.492 41.569 42.059 0.004 0.000 0.908 103 L HN 0.820 nan 8.230 nan 0.000 0.438 104 D N -0.317 119.940 120.400 -0.237 0.000 2.144 104 D HA -0.164 4.481 4.640 0.008 0.000 0.199 104 D C 2.166 178.345 176.300 -0.202 0.000 0.984 104 D CA 0.942 54.842 54.000 -0.168 0.000 0.834 104 D CB 0.175 40.899 40.800 -0.126 0.000 0.955 104 D HN 0.005 nan 8.370 nan 0.000 0.465 105 V N 0.438 120.175 119.914 -0.295 0.000 2.332 105 V HA -0.277 3.848 4.120 0.008 0.000 0.248 105 V C 2.424 178.354 176.094 -0.273 0.000 1.055 105 V CA 1.349 63.488 62.300 -0.269 0.000 1.038 105 V CB -0.413 31.221 31.823 -0.314 0.000 0.651 105 V HN 0.345 nan 8.190 nan 0.000 0.450 106 M N -0.354 119.009 119.600 -0.395 0.000 2.117 106 M HA -0.162 4.322 4.480 0.008 0.000 0.262 106 M C 2.171 178.369 176.300 -0.170 0.000 1.065 106 M CA 1.672 56.727 55.300 -0.409 0.000 1.114 106 M CB -1.241 30.932 32.600 -0.711 0.000 1.361 106 M HN 0.350 nan 8.290 nan 0.000 0.408 107 K N 0.641 120.969 120.400 -0.120 0.000 2.063 107 K HA -0.188 4.136 4.320 0.008 0.000 0.208 107 K C 1.744 178.316 176.600 -0.047 0.000 1.048 107 K CA 1.549 57.808 56.287 -0.047 0.000 0.928 107 K CB 0.030 32.506 32.500 -0.041 0.000 0.713 107 K HN 0.409 nan 8.250 nan 0.000 0.442 108 E N 0.499 120.658 120.200 -0.068 0.000 2.110 108 E HA -0.204 4.150 4.350 0.008 0.000 0.193 108 E C 2.064 178.650 176.600 -0.025 0.000 0.988 108 E CA 0.929 57.301 56.400 -0.047 0.000 0.804 108 E CB -0.114 29.554 29.700 -0.053 0.000 0.745 108 E HN 0.204 nan 8.360 nan 0.000 0.458 109 L N 1.323 122.527 121.223 -0.032 0.000 2.046 109 L HA -0.159 4.186 4.340 0.008 0.000 0.208 109 L C 2.116 179.006 176.870 0.033 0.000 1.077 109 L CA 1.443 56.299 54.840 0.027 0.000 0.747 109 L CB -0.274 41.786 42.059 0.001 0.000 0.896 109 L HN 0.085 nan 8.230 nan 0.000 0.432 110 I N -1.044 119.533 120.570 0.012 0.000 2.208 110 I HA -0.359 3.816 4.170 0.008 0.000 0.245 110 I C 2.237 178.314 176.117 -0.067 0.000 1.097 110 I CA 1.798 63.096 61.300 -0.004 0.000 1.363 110 I CB -0.720 37.304 38.000 0.040 0.000 1.051 110 I HN 0.294 nan 8.210 nan 0.000 0.413 111 T N 1.359 115.881 114.554 -0.053 0.000 2.665 111 T HA -0.190 4.165 4.350 0.008 0.000 0.268 111 T C 1.905 176.532 174.700 -0.121 0.000 1.035 111 T CA 1.469 63.524 62.100 -0.076 0.000 1.151 111 T CB -0.383 68.453 68.868 -0.053 0.000 0.862 111 T HN 0.259 nan 8.240 nan 0.000 0.438 112 L N 0.611 121.787 121.223 -0.079 0.000 2.056 112 L HA -0.043 4.301 4.340 0.008 0.000 0.207 112 L C 3.063 179.755 176.870 -0.296 0.000 1.078 112 L CA 1.113 55.922 54.840 -0.052 0.000 0.749 112 L CB -0.699 41.481 42.059 0.201 0.000 0.901 112 L HN 0.237 nan 8.230 nan 0.000 0.433 113 A N -0.110 122.362 122.820 -0.580 0.000 1.902 113 A HA -0.137 4.188 4.320 0.008 0.000 0.217 113 A C 1.506 178.692 177.584 -0.662 0.000 1.181 113 A CA 1.115 52.382 52.037 -1.285 0.000 0.623 113 A CB -0.294 18.257 19.000 -0.749 0.000 0.818 113 A HN 0.274 nan 8.150 nan 0.000 0.443 117 E N 0.442 120.626 120.200 -0.027 0.000 2.484 117 E HA -0.160 4.195 4.350 0.008 0.000 0.181 117 E C -1.031 175.621 176.600 0.087 0.000 1.458 117 E CA 0.810 57.194 56.400 -0.026 0.000 0.667 117 E CB -1.702 28.010 29.700 0.020 0.000 1.125 117 E HN 0.345 nan 8.360 nan 0.000 0.384 118 F N -1.441 118.541 119.950 0.054 0.000 2.626 118 F HA 0.696 5.228 4.527 0.007 0.000 0.311 118 F C -0.632 175.198 175.800 0.051 0.000 1.088 118 F CA -1.539 56.486 58.000 0.042 0.000 0.949 118 F CB 1.024 40.050 39.000 0.044 0.000 1.322 118 F HN -0.065 nan 8.300 nan 0.000 0.461 119 L N 2.707 124.110 121.223 0.300 0.000 2.399 119 L HA 0.494 4.839 4.340 0.008 0.000 0.266 119 L C -0.283 176.809 176.870 0.369 0.000 1.114 119 L CA -0.874 54.102 54.840 0.227 0.000 0.804 119 L CB 1.524 43.661 42.059 0.131 0.000 1.146 119 L HN 0.607 nan 8.230 nan 0.000 0.451 120 I N 2.373 123.130 120.570 0.311 0.000 2.331 120 I HA 0.192 4.366 4.170 0.008 0.000 0.292 120 I C -0.729 175.602 176.117 0.357 0.000 0.998 120 I CA -0.185 61.336 61.300 0.368 0.000 1.267 120 I CB 1.242 39.486 38.000 0.405 0.000 1.386 120 I HN 0.312 nan 8.210 nan 0.000 0.476 121 F N 7.174 127.204 119.950 0.133 0.000 2.403 121 F HA 0.432 4.963 4.527 0.007 0.000 0.355 121 F C -0.156 175.670 175.800 0.042 0.000 1.119 121 F CA -1.575 56.453 58.000 0.046 0.000 1.007 121 F CB 1.035 40.030 39.000 -0.009 0.000 1.194 121 F HN 0.395 nan 8.300 nan 0.000 0.443 122 E N 3.943 124.269 120.200 0.209 0.000 2.152 122 E HA 0.130 4.485 4.350 0.008 0.000 0.285 122 E C -0.844 175.601 176.600 -0.259 0.000 1.043 122 E CA -0.007 56.368 56.400 -0.042 0.000 0.839 122 E CB 0.537 30.243 29.700 0.011 0.000 1.069 122 E HN 0.491 nan 8.360 nan 0.000 0.399 123 D N 3.937 123.963 120.400 -0.622 0.000 2.845 123 D HA 0.059 4.704 4.640 0.008 0.000 0.235 123 D C 0.649 176.793 176.300 -0.259 0.000 1.158 123 D CA -0.104 53.512 54.000 -0.641 0.000 0.990 123 D CB 0.003 40.214 40.800 -0.982 0.000 1.094 123 D HN 0.362 nan 8.370 nan 0.000 0.486 124 R N 1.725 122.064 120.500 -0.269 0.000 2.246 124 R HA 0.093 4.437 4.340 0.008 0.000 0.199 124 R C 0.361 176.415 176.300 -0.410 0.000 0.984 124 R CA 0.369 56.221 56.100 -0.413 0.000 1.015 124 R CB -0.226 29.588 30.300 -0.811 0.000 0.930 124 R HN 0.096 nan 8.270 nan 0.000 0.475 125 K N 0.815 121.051 120.400 -0.274 0.000 3.278 125 K HA -0.205 4.119 4.320 0.008 0.000 0.270 125 K C -0.966 175.571 176.600 -0.105 0.000 0.955 125 K CA 0.535 56.711 56.287 -0.185 0.000 0.723 125 K CB -2.090 30.328 32.500 -0.137 0.000 1.382 125 K HN 0.159 nan 8.250 nan 0.000 0.461 126 F N 0.487 120.429 119.950 -0.014 0.000 2.629 126 F HA -0.054 4.477 4.527 0.006 0.000 0.377 126 F C 1.419 177.256 175.800 0.062 0.000 1.101 126 F CA 0.999 59.005 58.000 0.010 0.000 1.301 126 F CB 0.571 39.542 39.000 -0.048 0.000 1.062 126 F HN 0.391 nan 8.300 nan 0.000 0.583 127 A N 1.846 124.827 122.820 0.269 0.000 2.536 127 A HA 0.184 4.509 4.320 0.008 0.000 0.220 127 A C -0.508 177.164 177.584 0.148 0.000 0.949 127 A CA -0.440 51.728 52.037 0.218 0.000 1.224 127 A CB -0.213 18.941 19.000 0.256 0.000 1.202 127 A HN 0.626 nan 8.150 nan 0.000 0.448 128 D N 0.149 120.635 120.400 0.143 0.000 2.525 128 D HA 0.507 5.152 4.640 0.008 0.000 0.249 128 D C 0.601 176.943 176.300 0.069 0.000 1.072 128 D CA -0.382 53.677 54.000 0.099 0.000 1.067 128 D CB 1.515 42.380 40.800 0.109 0.000 1.282 128 D HN 0.471 nan 8.370 nan 0.000 0.587 129 I N -1.521 119.078 120.570 0.049 0.000 2.948 129 I HA 0.217 4.391 4.170 0.008 0.000 0.290 129 I C 1.448 177.576 176.117 0.019 0.000 1.226 129 I CA -0.202 61.115 61.300 0.029 0.000 1.413 129 I CB 0.435 38.449 38.000 0.023 0.000 1.352 129 I HN 0.381 nan 8.210 nan 0.000 0.597 130 G N 3.296 112.096 108.800 0.001 0.000 2.440 130 G HA2 -0.354 3.611 3.960 0.008 0.000 0.218 130 G HA3 -0.354 3.611 3.960 0.008 0.000 0.218 130 G C 1.275 176.163 174.900 -0.019 0.000 1.154 130 G CA 1.367 46.456 45.100 -0.019 0.000 0.767 130 G HN 0.887 nan 8.290 nan 0.000 0.552 131 N N -0.279 118.418 118.700 -0.006 0.000 2.166 131 N HA -0.075 4.669 4.740 0.008 0.000 0.186 131 N C 2.218 177.731 175.510 0.006 0.000 1.019 131 N CA 1.847 54.894 53.050 -0.004 0.000 0.856 131 N CB -0.144 38.343 38.487 0.001 0.000 0.993 131 N HN 0.234 nan 8.380 nan 0.000 0.426 132 T N -0.533 114.033 114.554 0.020 0.000 2.809 132 T HA -0.080 4.275 4.350 0.008 0.000 0.260 132 T C 1.989 176.723 174.700 0.056 0.000 1.039 132 T CA 1.365 63.491 62.100 0.042 0.000 1.141 132 T CB -0.398 68.504 68.868 0.056 0.000 0.869 132 T HN 0.288 nan 8.240 nan 0.000 0.437 133 V N 1.046 120.983 119.914 0.038 0.000 2.594 133 V HA -0.080 4.045 4.120 0.008 0.000 0.253 133 V C 2.291 178.332 176.094 -0.089 0.000 1.069 133 V CA 1.817 64.118 62.300 0.002 0.000 1.082 133 V CB -0.837 30.938 31.823 -0.081 0.000 0.680 133 V HN 0.366 nan 8.190 nan 0.000 0.469 134 K N 0.835 121.201 120.400 -0.056 0.000 2.063 134 K HA -0.242 4.082 4.320 0.008 0.000 0.208 134 K C 2.268 178.873 176.600 0.007 0.000 1.048 134 K CA 2.197 58.462 56.287 -0.036 0.000 0.928 134 K CB -0.193 32.282 32.500 -0.041 0.000 0.713 134 K HN 0.578 nan 8.250 nan 0.000 0.442 135 K N 0.164 120.581 120.400 0.028 0.000 2.116 135 K HA -0.100 4.225 4.320 0.008 0.000 0.203 135 K C 2.282 178.946 176.600 0.106 0.000 1.052 135 K CA 1.270 57.585 56.287 0.047 0.000 0.952 135 K CB 0.015 32.540 32.500 0.041 0.000 0.729 135 K HN 0.275 nan 8.250 nan 0.000 0.446 136 Q N -0.444 119.457 119.800 0.168 0.000 2.224 136 Q HA -0.175 4.169 4.340 0.008 0.000 0.203 136 Q C 1.702 177.973 176.000 0.452 0.000 0.970 136 Q CA 1.188 57.176 55.803 0.309 0.000 0.865 136 Q CB -0.065 28.928 28.738 0.425 0.000 0.922 136 Q HN 0.319 nan 8.270 nan 0.000 0.445 137 Y N 1.048 121.411 120.300 0.105 0.000 2.269 137 Y HA -0.058 4.497 4.550 0.009 0.000 0.294 137 Y C 1.930 177.846 175.900 0.027 0.000 1.120 137 Y CA 1.256 59.374 58.100 0.032 0.000 1.159 137 Y CB 0.136 38.367 38.460 -0.382 0.000 1.024 137 Y HN 0.042 nan 8.280 nan 0.000 0.532 138 E N -0.584 119.606 120.200 -0.016 0.000 2.190 138 E HA 0.150 4.504 4.350 0.008 0.000 0.191 138 E C 1.255 177.848 176.600 -0.011 0.000 0.978 138 E CA 0.556 56.881 56.400 -0.126 0.000 0.839 138 E CB -0.053 29.567 29.700 -0.134 0.000 0.787 138 E HN 0.445 nan 8.360 nan 0.000 0.473 139 G N -0.582 108.248 108.800 0.049 0.000 3.039 139 G HA2 0.498 4.463 3.960 0.008 0.000 0.159 139 G HA3 0.498 4.463 3.960 0.008 0.000 0.159 139 G C 0.347 175.293 174.900 0.077 0.000 1.284 139 G CA -0.132 45.000 45.100 0.054 0.000 0.996 139 G HN 0.455 nan 8.290 nan 0.000 0.592 140 G N -1.009 107.814 108.800 0.038 0.000 2.601 140 G HA2 -0.212 3.753 3.960 0.008 0.000 0.261 140 G HA3 -0.212 3.753 3.960 0.008 0.000 0.261 140 G C 0.836 175.724 174.900 -0.019 0.000 1.289 140 G CA 0.166 45.260 45.100 -0.011 0.000 0.920 140 G HN 0.721 nan 8.290 nan 0.000 0.571 141 I N -0.114 120.364 120.570 -0.153 0.000 2.716 141 I HA 0.104 4.278 4.170 0.008 0.000 0.259 141 I C 2.557 178.705 176.117 0.053 0.000 1.172 141 I CA 1.276 62.505 61.300 -0.118 0.000 1.478 141 I CB -0.772 37.049 38.000 -0.297 0.000 1.104 141 I HN 0.402 nan 8.210 nan 0.000 0.439 142 F N 1.406 121.403 119.950 0.078 0.000 2.416 142 F HA 0.056 4.588 4.527 0.007 0.000 0.296 142 F C 1.237 177.292 175.800 0.425 0.000 1.099 142 F CA -0.149 57.906 58.000 0.091 0.000 1.427 142 F CB -0.681 38.287 39.000 -0.052 0.000 1.079 142 F HN -0.030 nan 8.300 nan 0.000 0.536 143 K N 0.567 121.215 120.400 0.414 0.000 3.311 143 K HA -0.247 4.077 4.320 0.008 0.000 0.270 143 K C 1.015 177.697 176.600 0.137 0.000 0.927 143 K CA 0.118 56.565 56.287 0.267 0.000 0.706 143 K CB -1.804 30.862 32.500 0.277 0.000 1.418 143 K HN 0.345 nan 8.250 nan 0.000 0.459 144 I N 0.154 120.756 120.570 0.053 0.000 2.194 144 I HA -0.354 3.821 4.170 0.008 0.000 0.246 144 I C 2.500 178.221 176.117 -0.659 0.000 1.093 144 I CA 1.875 62.907 61.300 -0.447 0.000 1.355 144 I CB -0.288 37.699 38.000 -0.021 0.000 1.046 144 I HN 0.584 nan 8.210 nan 0.000 0.413 145 A N 0.472 123.044 122.820 -0.414 0.000 2.070 145 A HA -0.199 4.126 4.320 0.008 0.000 0.220 145 A C 2.426 179.820 177.584 -0.317 0.000 1.159 145 A CA 1.889 53.601 52.037 -0.542 0.000 0.656 145 A CB -0.705 17.692 19.000 -1.006 0.000 0.800 145 A HN 0.567 nan 8.150 nan 0.000 0.453 146 S N -0.974 114.592 115.700 -0.223 0.000 2.453 146 S HA -0.097 4.378 4.470 0.008 0.000 0.231 146 S C 1.557 176.223 174.600 0.110 0.000 1.005 146 S CA 0.939 59.132 58.200 -0.012 0.000 0.949 146 S CB -0.554 62.721 63.200 0.125 0.000 0.774 146 S HN 0.994 nan 8.310 nan 0.000 0.510 147 W N 0.091 121.455 121.300 0.107 0.000 2.661 147 W HA 0.644 5.309 4.660 0.008 0.000 0.288 147 W C 0.076 176.674 176.519 0.131 0.000 1.014 147 W CA -0.261 57.153 57.345 0.113 0.000 1.396 147 W CB -0.051 29.485 29.460 0.127 0.000 0.963 147 W HN 0.310 nan 8.180 nan 0.000 0.584 148 A N 2.873 125.561 122.820 -0.220 0.000 2.309 148 A HA 0.256 4.580 4.320 0.008 0.000 0.290 148 A C 0.985 178.614 177.584 0.074 0.000 1.206 148 A CA -0.052 51.951 52.037 -0.056 0.000 0.850 148 A CB 0.485 19.277 19.000 -0.347 0.000 1.118 148 A HN 0.120 nan 8.150 nan 0.000 0.523 149 D N 1.727 122.214 120.400 0.144 0.000 2.117 149 D HA -0.037 4.608 4.640 0.008 0.000 0.198 149 D C 0.342 176.680 176.300 0.063 0.000 0.982 149 D CA 1.497 55.561 54.000 0.108 0.000 0.828 149 D CB 0.087 40.948 40.800 0.102 0.000 0.967 149 D HN 0.509 nan 8.370 nan 0.000 0.464 150 L N 0.381 121.644 121.223 0.067 0.000 2.370 150 L HA 0.418 4.763 4.340 0.008 0.000 0.266 150 L C -0.177 176.759 176.870 0.111 0.000 1.002 150 L CA -0.936 53.877 54.840 -0.046 0.000 0.818 150 L CB 2.691 44.597 42.059 -0.256 0.000 1.325 150 L HN -0.204 nan 8.230 nan 0.000 0.418 151 V N -1.181 118.738 119.914 0.007 0.000 3.158 151 V HA 0.760 4.885 4.120 0.008 0.000 0.311 151 V C -1.225 174.894 176.094 0.041 0.000 1.181 151 V CA -0.701 61.690 62.300 0.151 0.000 1.054 151 V CB 2.088 33.993 31.823 0.136 0.000 1.085 151 V HN 0.904 nan 8.190 nan 0.000 0.446 152 N N 0.217 119.025 118.700 0.180 0.000 2.509 152 N HA 0.890 5.635 4.740 0.008 0.000 0.280 152 N C -0.858 174.699 175.510 0.078 0.000 1.306 152 N CA -0.226 52.860 53.050 0.061 0.000 0.782 152 N CB 2.078 40.650 38.487 0.141 0.000 1.493 152 N HN 1.537 nan 8.380 nan 0.000 0.498 153 A N -0.275 122.546 122.820 0.002 0.000 2.520 153 A HA 0.490 4.815 4.320 0.008 0.000 0.298 153 A C -1.281 176.296 177.584 -0.011 0.000 1.051 153 A CA -0.708 51.356 52.037 0.045 0.000 0.690 153 A CB 0.894 19.936 19.000 0.070 0.000 1.281 153 A HN 0.724 nan 8.150 nan 0.000 0.402 154 H N 1.144 120.280 119.070 0.110 0.000 2.629 154 H HA 0.259 4.820 4.556 0.008 0.000 0.357 154 H C 1.436 176.815 175.328 0.085 0.000 1.121 154 H CA 0.947 57.071 56.048 0.126 0.000 1.406 154 H CB 1.739 31.585 29.762 0.139 0.000 1.456 154 H HN 0.651 nan 8.280 nan 0.000 0.579 155 V N 0.766 120.810 119.914 0.217 0.000 3.650 155 V HA -0.019 4.105 4.120 0.008 0.000 0.271 155 V C 2.096 178.163 176.094 -0.045 0.000 1.281 155 V CA 0.449 62.754 62.300 0.009 0.000 1.120 155 V CB -0.438 31.313 31.823 -0.119 0.000 0.856 155 V HN 0.467 nan 8.190 nan 0.000 0.443 156 V N 2.310 122.269 119.914 0.074 0.000 2.370 156 V HA -0.152 3.973 4.120 0.008 0.000 0.252 156 V C 0.463 176.580 176.094 0.038 0.000 1.068 156 V CA 3.075 65.425 62.300 0.083 0.000 1.061 156 V CB -1.065 30.870 31.823 0.186 0.000 0.656 156 V HN 0.628 nan 8.190 nan 0.000 0.455 157 P HA 0.268 nan 4.420 nan 0.000 0.241 157 P C 0.585 177.889 177.300 0.006 0.000 1.191 157 P CA 1.178 64.295 63.100 0.029 0.000 0.771 157 P CB -0.373 31.352 31.700 0.041 0.000 0.929 158 G N -0.101 108.690 108.800 -0.016 0.000 2.757 158 G HA2 -0.174 3.790 3.960 0.008 0.000 0.638 158 G HA3 -0.174 3.790 3.960 0.008 0.000 0.638 158 G C 0.862 175.744 174.900 -0.030 0.000 1.344 158 G CA -0.090 44.995 45.100 -0.024 0.000 0.855 158 G HN 0.170 nan 8.290 nan 0.000 0.537 159 S N -0.659 115.027 115.700 -0.023 0.000 2.515 159 S HA 0.160 4.634 4.470 0.008 0.000 0.231 159 S C 2.496 177.051 174.600 -0.076 0.000 0.987 159 S CA 1.505 59.668 58.200 -0.063 0.000 0.936 159 S CB -0.147 63.081 63.200 0.046 0.000 0.766 159 S HN 2.188 nan 8.310 nan 0.000 0.528 160 G N 1.458 110.242 108.800 -0.027 0.000 2.462 160 G HA2 -0.177 3.787 3.960 0.008 0.000 0.220 160 G HA3 -0.177 3.787 3.960 0.008 0.000 0.220 160 G C 1.370 176.242 174.900 -0.046 0.000 1.121 160 G CA 0.798 45.883 45.100 -0.025 0.000 0.758 160 G HN 0.480 nan 8.290 nan 0.000 0.559 161 V N 0.360 120.247 119.914 -0.045 0.000 2.343 161 V HA -0.171 3.954 4.120 0.008 0.000 0.247 161 V C 2.953 178.997 176.094 -0.083 0.000 1.051 161 V CA 2.048 64.323 62.300 -0.041 0.000 1.036 161 V CB -0.159 31.667 31.823 0.005 0.000 0.654 161 V HN 0.231 nan 8.190 nan 0.000 0.451 162 V N -0.015 119.820 119.914 -0.131 0.000 2.379 162 V HA -0.202 3.922 4.120 0.008 0.000 0.245 162 V C 2.518 178.534 176.094 -0.129 0.000 1.044 162 V CA 2.170 64.382 62.300 -0.147 0.000 1.036 162 V CB -0.782 30.810 31.823 -0.385 0.000 0.664 162 V HN 0.522 nan 8.190 nan 0.000 0.453 163 K N 0.565 120.887 120.400 -0.129 0.000 2.063 163 K HA -0.150 4.175 4.320 0.008 0.000 0.208 163 K C 2.274 178.815 176.600 -0.099 0.000 1.048 163 K CA 1.682 57.932 56.287 -0.060 0.000 0.928 163 K CB -0.727 31.770 32.500 -0.004 0.000 0.713 163 K HN 0.553 nan 8.250 nan 0.000 0.442 164 G N 1.665 110.408 108.800 -0.094 0.000 2.418 164 G HA2 -0.207 3.757 3.960 0.008 0.000 0.217 164 G HA3 -0.207 3.757 3.960 0.008 0.000 0.217 164 G C 1.579 176.395 174.900 -0.140 0.000 1.158 164 G CA 0.460 45.501 45.100 -0.099 0.000 0.771 164 G HN 0.086 nan 8.290 nan 0.000 0.545 165 L N 0.816 121.930 121.223 -0.180 0.000 2.046 165 L HA -0.153 4.192 4.340 0.008 0.000 0.208 165 L C 3.200 179.856 176.870 -0.357 0.000 1.077 165 L CA 1.728 56.444 54.840 -0.206 0.000 0.747 165 L CB -0.542 41.382 42.059 -0.224 0.000 0.896 165 L HN 0.479 nan 8.230 nan 0.000 0.432 166 Q N 0.349 119.782 119.800 -0.613 0.000 2.170 166 Q HA -0.277 4.067 4.340 0.008 0.000 0.203 166 Q C 1.884 177.587 176.000 -0.493 0.000 0.976 166 Q CA 1.741 56.946 55.803 -0.998 0.000 0.858 166 Q CB -0.352 27.968 28.738 -0.696 0.000 0.907 166 Q HN 0.521 nan 8.270 nan 0.000 0.433 167 E N 0.254 120.286 120.200 -0.280 0.000 2.097 167 E HA -0.201 4.154 4.350 0.008 0.000 0.196 167 E C 1.788 178.276 176.600 -0.187 0.000 1.000 167 E CA 1.862 58.153 56.400 -0.182 0.000 0.804 167 E CB 0.162 29.788 29.700 -0.122 0.000 0.740 167 E HN 0.359 nan 8.360 nan 0.000 0.454 168 V N -0.658 119.143 119.914 -0.190 0.000 2.500 168 V HA -0.004 4.120 4.120 0.008 0.000 0.243 168 V C 2.222 178.163 176.094 -0.254 0.000 1.039 168 V CA 1.519 63.686 62.300 -0.221 0.000 1.053 168 V CB -0.229 31.434 31.823 -0.267 0.000 0.695 168 V HN 0.422 nan 8.190 nan 0.000 0.463 169 G N -0.181 108.503 108.800 -0.193 0.000 2.403 169 G HA2 -0.116 3.849 3.960 0.008 0.000 0.216 169 G HA3 -0.116 3.849 3.960 0.008 0.000 0.216 169 G C 1.595 176.442 174.900 -0.087 0.000 1.154 169 G CA 0.568 45.656 45.100 -0.020 0.000 0.784 169 G HN 0.404 nan 8.290 nan 0.000 0.538 170 L N 0.879 121.942 121.223 -0.267 0.000 1.994 170 L HA -0.038 4.307 4.340 0.008 0.000 0.208 170 L C 0.052 176.842 176.870 -0.133 0.000 1.071 170 L CA 1.217 55.996 54.840 -0.101 0.000 0.745 170 L CB -1.039 40.948 42.059 -0.120 0.000 0.892 170 L HN 0.163 nan 8.230 nan 0.000 0.431 171 P HA -0.138 nan 4.420 nan 0.000 0.220 171 P C 1.478 178.392 177.300 -0.644 0.000 1.148 171 P CA 1.337 64.277 63.100 -0.268 0.000 0.803 171 P CB 0.056 31.644 31.700 -0.186 0.000 0.782 172 L N -1.644 119.256 121.223 -0.538 0.000 2.611 172 L HA 0.118 4.462 4.340 0.008 0.000 0.229 172 L C 0.168 176.744 176.870 -0.490 0.000 1.137 172 L CA -0.072 54.402 54.840 -0.610 0.000 0.901 172 L CB -1.044 40.846 42.059 -0.282 0.000 1.098 172 L HN 0.195 nan 8.230 nan 0.000 0.456 173 H N -0.995 118.123 119.070 0.079 0.000 2.826 173 H HA -0.111 4.450 4.556 0.008 0.000 0.306 173 H C 0.087 175.527 175.328 0.186 0.000 1.235 173 H CA 0.161 56.279 56.048 0.117 0.000 1.150 173 H CB -1.492 28.306 29.762 0.060 0.000 1.409 173 H HN 0.313 nan 8.280 nan 0.000 0.420 174 R N 0.492 121.164 120.500 0.288 0.000 2.700 174 R HA 0.803 5.147 4.340 0.008 0.000 0.253 174 R C 1.117 177.555 176.300 0.230 0.000 1.091 174 R CA -0.164 56.105 56.100 0.282 0.000 1.104 174 R CB 1.273 31.778 30.300 0.342 0.000 1.202 174 R HN 0.314 nan 8.270 nan 0.000 0.532 175 G N -1.138 107.610 108.800 -0.086 0.000 2.569 175 G HA2 0.531 4.495 3.960 0.008 0.000 0.300 175 G HA3 0.531 4.495 3.960 0.008 0.000 0.300 175 G C -1.357 173.089 174.900 -0.757 0.000 1.269 175 G CA -0.320 44.437 45.100 -0.572 0.000 0.959 175 G HN 0.561 nan 8.290 nan 0.000 0.478 176 C N 0.459 119.121 119.300 -1.063 0.000 2.712 176 C HA 0.830 5.295 4.460 0.008 0.000 0.308 176 C C -0.748 173.878 174.990 -0.606 0.000 1.201 176 C CA -0.720 57.790 59.018 -0.847 0.000 1.554 176 C CB 0.299 27.349 27.740 -1.149 0.000 2.117 176 C HN 0.640 nan 8.230 nan 0.000 0.480 177 L N 5.148 126.092 121.223 -0.465 0.000 2.329 177 L HA 0.601 4.946 4.340 0.008 0.000 0.279 177 L C -0.527 176.189 176.870 -0.257 0.000 1.014 177 L CA -0.475 54.122 54.840 -0.405 0.000 0.814 177 L CB 1.402 43.197 42.059 -0.439 0.000 1.257 177 L HN 0.492 nan 8.230 nan 0.000 0.424 178 L N 3.973 125.055 121.223 -0.234 0.000 2.307 178 L HA 0.467 4.812 4.340 0.008 0.000 0.282 178 L C -0.196 176.734 176.870 0.100 0.000 1.051 178 L CA -0.603 54.205 54.840 -0.054 0.000 0.804 178 L CB 1.772 43.818 42.059 -0.022 0.000 1.197 178 L HN 0.498 nan 8.230 nan 0.000 0.431 179 I N 2.898 123.528 120.570 0.100 0.000 2.329 179 I HA 0.076 4.251 4.170 0.008 0.000 0.295 179 I C 1.070 177.353 176.117 0.277 0.000 1.109 179 I CA 0.210 61.603 61.300 0.155 0.000 1.297 179 I CB 1.170 39.185 38.000 0.025 0.000 1.433 179 I HN 0.785 nan 8.210 nan 0.000 0.509 180 A N 5.553 128.533 122.820 0.267 0.000 2.044 180 A HA 0.211 4.536 4.320 0.008 0.000 0.213 180 A C 0.721 178.423 177.584 0.196 0.000 1.169 180 A CA 0.659 52.833 52.037 0.228 0.000 0.724 180 A CB 0.205 19.258 19.000 0.087 0.000 0.840 180 A HN 0.677 nan 8.150 nan 0.000 0.463 181 E N -1.497 118.793 120.200 0.151 0.000 2.429 181 E HA 0.639 4.994 4.350 0.008 0.000 0.276 181 E C -1.422 175.230 176.600 0.087 0.000 0.953 181 E CA -0.595 55.860 56.400 0.091 0.000 0.787 181 E CB 1.870 31.603 29.700 0.055 0.000 1.307 181 E HN 0.233 nan 8.360 nan 0.000 0.458 182 M N 0.835 120.460 119.600 0.043 0.000 2.591 182 M HA 0.218 4.703 4.480 0.008 0.000 0.306 182 M C 0.581 176.886 176.300 0.009 0.000 1.190 182 M CA -0.622 54.701 55.300 0.039 0.000 0.889 182 M CB 2.118 34.738 32.600 0.034 0.000 1.728 182 M HN 0.639 nan 8.290 nan 0.000 0.458 183 S N -0.787 114.915 115.700 0.004 0.000 2.562 183 S HA 0.054 4.529 4.470 0.008 0.000 0.221 183 S C 0.591 175.155 174.600 -0.060 0.000 0.975 183 S CA -0.121 58.065 58.200 -0.024 0.000 0.918 183 S CB -0.408 62.775 63.200 -0.027 0.000 0.772 183 S HN 0.712 nan 8.310 nan 0.000 0.531 184 S N 1.387 117.056 115.700 -0.053 0.000 2.616 184 S HA 0.458 4.933 4.470 0.008 0.000 0.277 184 S C -0.085 174.478 174.600 -0.061 0.000 1.234 184 S CA -0.671 57.488 58.200 -0.068 0.000 1.028 184 S CB 0.674 63.841 63.200 -0.055 0.000 0.988 184 S HN 0.201 nan 8.310 nan 0.000 0.522 185 T N 2.158 116.673 114.554 -0.064 0.000 2.867 185 T HA 0.456 4.811 4.350 0.008 0.000 0.297 185 T C 1.451 176.121 174.700 -0.051 0.000 0.989 185 T CA 0.929 62.997 62.100 -0.053 0.000 1.159 185 T CB -0.069 68.769 68.868 -0.050 0.000 0.928 185 T HN 1.532 nan 8.240 nan 0.000 0.538 186 G N 2.849 111.619 108.800 -0.049 0.000 2.176 186 G HA2 -0.281 3.684 3.960 0.008 0.000 0.253 186 G HA3 -0.281 3.684 3.960 0.008 0.000 0.253 186 G C 0.443 175.301 174.900 -0.069 0.000 0.979 186 G CA 0.146 45.214 45.100 -0.053 0.000 0.641 186 G HN 1.014 nan 8.290 nan 0.000 0.530 187 S N -0.273 115.384 115.700 -0.072 0.000 2.642 187 S HA 0.220 4.694 4.470 0.008 0.000 0.308 187 S C 1.624 176.146 174.600 -0.130 0.000 1.255 187 S CA 0.440 58.582 58.200 -0.097 0.000 1.057 187 S CB 0.147 63.301 63.200 -0.076 0.000 0.785 187 S HN 0.579 nan 8.310 nan 0.000 0.500 188 L N 3.933 125.035 121.223 -0.201 0.000 2.628 188 L HA 0.270 4.615 4.340 0.008 0.000 0.229 188 L C 1.343 177.950 176.870 -0.439 0.000 1.137 188 L CA -0.029 54.658 54.840 -0.255 0.000 0.909 188 L CB -0.358 41.552 42.059 -0.249 0.000 1.137 188 L HN 0.743 nan 8.230 nan 0.000 0.470 189 A N 1.198 123.758 122.820 -0.434 0.000 3.078 189 A HA 0.466 4.791 4.320 0.008 0.000 0.279 189 A C 0.449 177.979 177.584 -0.090 0.000 1.594 189 A CA -0.099 51.654 52.037 -0.475 0.000 1.301 189 A CB -0.755 18.094 19.000 -0.252 0.000 1.162 189 A HN 0.312 nan 8.150 nan 0.000 0.585 190 T N -3.133 111.398 114.554 -0.039 0.000 2.841 190 T HA 0.765 5.120 4.350 0.008 0.000 0.296 190 T C 0.755 175.493 174.700 0.063 0.000 1.166 190 T CA 0.183 62.291 62.100 0.014 0.000 1.007 190 T CB 1.170 70.025 68.868 -0.021 0.000 1.253 190 T HN 2.020 nan 8.240 nan 0.000 0.511 191 G N 1.633 110.457 108.800 0.040 0.000 2.622 191 G HA2 -0.331 3.633 3.960 0.008 0.000 0.307 191 G HA3 -0.331 3.633 3.960 0.008 0.000 0.307 191 G C 0.492 175.427 174.900 0.058 0.000 1.226 191 G CA 0.891 46.014 45.100 0.039 0.000 0.997 191 G HN 0.837 nan 8.290 nan 0.000 0.551 192 D N -0.548 119.889 120.400 0.063 0.000 2.264 192 D HA -0.006 4.639 4.640 0.008 0.000 0.208 192 D C 1.811 178.159 176.300 0.079 0.000 0.966 192 D CA 1.565 55.597 54.000 0.053 0.000 0.864 192 D CB -0.184 40.640 40.800 0.041 0.000 0.933 192 D HN 0.473 nan 8.370 nan 0.000 0.499 193 Y N 1.365 121.664 120.300 -0.002 0.000 2.163 193 Y HA -0.231 4.318 4.550 -0.003 0.000 0.288 193 Y C 2.302 178.206 175.900 0.007 0.000 1.136 193 Y CA 1.720 59.824 58.100 0.006 0.000 1.147 193 Y CB -0.177 38.287 38.460 0.007 0.000 0.987 193 Y HN -0.115 nan 8.280 nan 0.000 0.509 194 T N 0.674 115.379 114.554 0.252 0.000 2.720 194 T HA -0.187 4.168 4.350 0.008 0.000 0.268 194 T C 1.836 176.536 174.700 -0.000 0.000 1.037 194 T CA 1.770 63.944 62.100 0.124 0.000 1.144 194 T CB -0.253 68.654 68.868 0.066 0.000 0.864 194 T HN 0.336 nan 8.240 nan 0.000 0.444 195 R N 0.898 121.394 120.500 -0.006 0.000 2.096 195 R HA 0.021 4.365 4.340 0.008 0.000 0.235 195 R C 2.830 179.103 176.300 -0.044 0.000 1.127 195 R CA 1.258 57.336 56.100 -0.036 0.000 0.968 195 R CB -0.480 29.808 30.300 -0.020 0.000 0.861 195 R HN 0.375 nan 8.270 nan 0.000 0.440 196 A N 1.212 123.996 122.820 -0.059 0.000 1.933 196 A HA -0.111 4.213 4.320 0.008 0.000 0.218 196 A C 2.359 179.895 177.584 -0.079 0.000 1.175 196 A CA 1.646 53.631 52.037 -0.086 0.000 0.628 196 A CB -0.549 18.361 19.000 -0.151 0.000 0.814 196 A HN 0.401 nan 8.150 nan 0.000 0.444 197 A N -0.536 122.235 122.820 -0.083 0.000 1.902 197 A HA 0.000 4.325 4.320 0.008 0.000 0.217 197 A C 2.227 179.884 177.584 0.121 0.000 1.181 197 A CA 1.778 53.825 52.037 0.016 0.000 0.623 197 A CB -0.919 18.131 19.000 0.083 0.000 0.818 197 A HN 0.383 nan 8.150 nan 0.000 0.443 198 V N -0.044 119.881 119.914 0.018 0.000 2.295 198 V HA -0.264 3.860 4.120 0.008 0.000 0.246 198 V C 2.639 178.742 176.094 0.015 0.000 1.049 198 V CA 2.336 64.628 62.300 -0.013 0.000 1.024 198 V CB -0.821 30.883 31.823 -0.199 0.000 0.648 198 V HN 0.671 nan 8.190 nan 0.000 0.447 199 R N -0.472 120.027 120.500 -0.001 0.000 2.083 199 R HA -0.175 4.169 4.340 0.008 0.000 0.237 199 R C 2.379 178.710 176.300 0.053 0.000 1.137 199 R CA 1.968 58.075 56.100 0.012 0.000 0.951 199 R CB -0.268 30.035 30.300 0.005 0.000 0.851 199 R HN 0.404 nan 8.270 nan 0.000 0.434 200 M N -0.228 119.413 119.600 0.068 0.000 2.080 200 M HA -0.173 4.312 4.480 0.008 0.000 0.260 200 M C 2.451 178.863 176.300 0.186 0.000 1.068 200 M CA 1.885 57.266 55.300 0.134 0.000 1.109 200 M CB -0.337 32.288 32.600 0.042 0.000 1.342 200 M HN 0.369 nan 8.290 nan 0.000 0.405 201 A N 1.154 124.016 122.820 0.070 0.000 1.858 201 A HA -0.223 4.101 4.320 0.008 0.000 0.216 201 A C 1.914 179.506 177.584 0.014 0.000 1.190 201 A CA 2.076 54.089 52.037 -0.041 0.000 0.617 201 A CB -0.967 17.840 19.000 -0.322 0.000 0.827 201 A HN 0.707 nan 8.150 nan 0.000 0.443 202 E N -0.049 120.110 120.200 -0.068 0.000 2.204 202 E HA -0.194 4.161 4.350 0.008 0.000 0.194 202 E C 1.381 178.063 176.600 0.136 0.000 0.989 202 E CA 1.282 57.722 56.400 0.067 0.000 0.824 202 E CB -0.388 29.317 29.700 0.007 0.000 0.756 202 E HN 0.748 nan 8.360 nan 0.000 0.477 203 E N -0.049 120.202 120.200 0.084 0.000 2.482 203 E HA -0.041 4.314 4.350 0.008 0.000 0.196 203 E C -0.008 176.458 176.600 -0.222 0.000 1.047 203 E CA 0.413 56.792 56.400 -0.036 0.000 0.869 203 E CB 0.120 29.783 29.700 -0.062 0.000 0.836 203 E HN 0.467 nan 8.360 nan 0.000 0.520 204 H N -1.276 117.854 119.070 0.102 0.000 2.676 204 H HA 0.098 4.657 4.556 0.006 0.000 0.238 204 H C 1.025 176.453 175.328 0.166 0.000 1.276 204 H CA -0.113 56.008 56.048 0.122 0.000 0.983 204 H CB 0.557 30.389 29.762 0.116 0.000 2.000 204 H HN 0.029 nan 8.280 nan 0.000 0.584 205 S N 0.107 115.951 115.700 0.240 0.000 2.515 205 S HA -0.165 4.310 4.470 0.008 0.000 0.231 205 S C 1.807 176.530 174.600 0.205 0.000 0.987 205 S CA 0.765 59.111 58.200 0.243 0.000 0.936 205 S CB 0.154 63.496 63.200 0.236 0.000 0.766 205 S HN 0.604 nan 8.310 nan 0.000 0.528 206 E N 0.186 120.518 120.200 0.220 0.000 2.418 206 E HA -0.069 4.285 4.350 0.008 0.000 0.197 206 E C 1.161 178.034 176.600 0.455 0.000 1.026 206 E CA 0.614 57.167 56.400 0.255 0.000 0.862 206 E CB -0.370 29.427 29.700 0.163 0.000 0.799 206 E HN 0.658 nan 8.360 nan 0.000 0.518 207 F N 0.610 120.661 119.950 0.169 0.000 2.570 207 F HA 0.229 4.760 4.527 0.007 0.000 0.290 207 F C 0.277 175.997 175.800 -0.133 0.000 0.910 207 F CA -0.309 57.722 58.000 0.051 0.000 1.119 207 F CB 0.694 39.726 39.000 0.053 0.000 0.922 207 F HN -0.277 nan 8.300 nan 0.000 0.703 208 V N 3.586 123.433 119.914 -0.112 0.000 2.455 208 V HA 0.163 4.287 4.120 0.008 0.000 0.273 208 V C 1.132 177.104 176.094 -0.202 0.000 1.045 208 V CA 0.399 62.539 62.300 -0.268 0.000 0.976 208 V CB 0.831 32.592 31.823 -0.103 0.000 0.993 208 V HN 0.239 nan 8.190 nan 0.000 0.475 209 V N 2.132 121.816 119.914 -0.383 0.000 3.578 209 V HA 0.810 4.934 4.120 0.008 0.000 0.290 209 V C 0.680 176.625 176.094 -0.247 0.000 1.376 209 V CA 0.885 62.974 62.300 -0.352 0.000 1.083 209 V CB -0.158 31.395 31.823 -0.449 0.000 0.911 209 V HN 1.058 nan 8.190 nan 0.000 0.433 210 G N -0.068 108.522 108.800 -0.350 0.000 2.367 210 G HA2 0.418 4.383 3.960 0.008 0.000 0.272 210 G HA3 0.418 4.383 3.960 0.008 0.000 0.272 210 G C -1.736 172.579 174.900 -0.974 0.000 1.271 210 G CA -0.577 44.184 45.100 -0.565 0.000 0.893 210 G HN 0.183 nan 8.290 nan 0.000 0.485 211 F N -0.141 119.718 119.950 -0.152 0.000 2.576 211 F HA 0.678 5.211 4.527 0.010 0.000 0.313 211 F C 0.012 175.787 175.800 -0.042 0.000 1.078 211 F CA -1.109 56.839 58.000 -0.087 0.000 0.921 211 F CB 2.096 41.079 39.000 -0.029 0.000 1.232 211 F HN 0.158 nan 8.300 nan 0.000 0.459 212 I N 2.559 123.235 120.570 0.177 0.000 2.312 212 I HA 0.439 4.614 4.170 0.008 0.000 0.291 212 I C 0.009 176.250 176.117 0.207 0.000 1.031 212 I CA -0.164 61.236 61.300 0.167 0.000 1.293 212 I CB 0.259 38.339 38.000 0.133 0.000 1.403 212 I HN 0.694 nan 8.210 nan 0.000 0.484 213 S N 2.976 118.793 115.700 0.195 0.000 2.615 213 S HA 0.625 5.099 4.470 0.008 0.000 0.269 213 S C 0.424 175.091 174.600 0.112 0.000 1.161 213 S CA -0.287 58.004 58.200 0.151 0.000 0.817 213 S CB 1.477 64.772 63.200 0.159 0.000 1.131 213 S HN 0.634 nan 8.310 nan 0.000 0.467 214 G N 0.194 109.035 108.800 0.067 0.000 2.777 214 G HA2 0.433 4.398 3.960 0.008 0.000 0.211 214 G HA3 0.433 4.398 3.960 0.008 0.000 0.211 214 G C 0.407 175.325 174.900 0.029 0.000 1.149 214 G CA 0.573 45.703 45.100 0.050 0.000 0.785 214 G HN 1.493 nan 8.290 nan 0.000 0.536 215 S N -1.549 114.151 115.700 -0.000 0.000 2.688 215 S HA 0.519 4.994 4.470 0.008 0.000 0.275 215 S C -0.778 173.696 174.600 -0.210 0.000 1.175 215 S CA -0.976 57.184 58.200 -0.067 0.000 0.818 215 S CB 1.713 64.871 63.200 -0.069 0.000 1.157 215 S HN 0.146 nan 8.310 nan 0.000 0.482 216 R N 0.826 121.110 120.500 -0.360 0.000 2.351 216 R HA 0.386 4.731 4.340 0.008 0.000 0.318 216 R C 0.849 176.892 176.300 -0.429 0.000 1.055 216 R CA 0.210 55.835 56.100 -0.791 0.000 0.968 216 R CB 0.253 30.259 30.300 -0.489 0.000 0.974 216 R HN 0.712 nan 8.270 nan 0.000 0.439 217 V N 0.367 120.078 119.914 -0.339 0.000 3.523 217 V HA 0.202 4.327 4.120 0.008 0.000 0.255 217 V C 0.559 176.546 176.094 -0.179 0.000 1.226 217 V CA 0.189 62.356 62.300 -0.222 0.000 1.092 217 V CB 0.801 32.420 31.823 -0.339 0.000 0.817 217 V HN 0.492 nan 8.190 nan 0.000 0.458 218 S N -0.152 115.564 115.700 0.027 0.000 2.501 218 S HA 0.620 5.095 4.470 0.008 0.000 0.301 218 S C 0.457 175.156 174.600 0.164 0.000 1.096 218 S CA -0.657 57.576 58.200 0.055 0.000 1.063 218 S CB 1.775 65.038 63.200 0.104 0.000 1.042 218 S HN 0.328 nan 8.310 nan 0.000 0.494 219 M N 2.447 122.113 119.600 0.111 0.000 2.558 219 M HA 0.136 4.621 4.480 0.008 0.000 0.255 219 M C 0.217 176.622 176.300 0.174 0.000 1.113 219 M CA 0.715 56.084 55.300 0.115 0.000 1.097 219 M CB -0.138 32.503 32.600 0.068 0.000 1.426 219 M HN 0.389 nan 8.290 nan 0.000 0.488 220 K N 2.182 122.735 120.400 0.254 0.000 2.285 220 K HA 0.158 4.483 4.320 0.008 0.000 0.286 220 K C -1.742 175.059 176.600 0.334 0.000 1.072 220 K CA -1.484 54.986 56.287 0.306 0.000 0.913 220 K CB 0.968 33.736 32.500 0.447 0.000 1.067 220 K HN -0.112 nan 8.250 nan 0.000 0.479 221 P HA -0.165 nan 4.420 nan 0.000 0.237 221 P C 0.456 177.827 177.300 0.120 0.000 1.178 221 P CA 0.928 64.138 63.100 0.183 0.000 0.766 221 P CB 0.294 32.072 31.700 0.130 0.000 0.876 222 E N -0.223 119.996 120.200 0.032 0.000 2.511 222 E HA -0.053 4.302 4.350 0.008 0.000 0.196 222 E C -0.193 176.163 176.600 -0.406 0.000 1.066 222 E CA 0.071 56.365 56.400 -0.177 0.000 0.871 222 E CB -0.547 28.991 29.700 -0.271 0.000 0.863 222 E HN 0.231 nan 8.360 nan 0.000 0.520 223 F N 1.202 121.165 119.950 0.022 0.000 2.404 223 F HA 0.364 4.898 4.527 0.012 0.000 0.339 223 F C 0.549 176.278 175.800 -0.118 0.000 1.105 223 F CA -1.007 56.946 58.000 -0.079 0.000 1.087 223 F CB 1.151 40.145 39.000 -0.010 0.000 1.143 223 F HN -0.224 nan 8.300 nan 0.000 0.491 224 L N 3.439 124.635 121.223 -0.045 0.000 2.371 224 L HA 0.352 4.697 4.340 0.008 0.000 0.272 224 L C -0.738 176.051 176.870 -0.135 0.000 1.124 224 L CA -0.473 54.333 54.840 -0.057 0.000 0.816 224 L CB 0.527 42.519 42.059 -0.111 0.000 1.129 224 L HN 0.567 nan 8.230 nan 0.000 0.448 225 H N 2.803 121.982 119.070 0.182 0.000 2.539 225 H HA 0.555 5.115 4.556 0.006 0.000 0.332 225 H C -1.088 174.308 175.328 0.113 0.000 1.031 225 H CA -0.511 55.653 56.048 0.193 0.000 1.206 225 H CB 1.370 31.243 29.762 0.185 0.000 1.446 225 H HN 0.247 nan 8.280 nan 0.000 0.496 226 L N 3.070 124.403 121.223 0.185 0.000 2.333 226 L HA 0.449 4.793 4.340 0.008 0.000 0.280 226 L C -0.064 176.895 176.870 0.149 0.000 1.004 226 L CA -0.265 54.650 54.840 0.124 0.000 0.820 226 L CB 1.944 44.036 42.059 0.055 0.000 1.247 226 L HN 0.629 nan 8.230 nan 0.000 0.416 227 T N 4.555 119.191 114.554 0.135 0.000 2.833 227 T HA 0.539 4.893 4.350 0.008 0.000 0.297 227 T C -2.586 172.182 174.700 0.112 0.000 1.015 227 T CA -1.071 61.104 62.100 0.125 0.000 0.963 227 T CB 1.765 70.704 68.868 0.119 0.000 0.955 227 T HN 0.297 nan 8.240 nan 0.000 0.449 228 P HA 0.497 nan 4.420 nan 0.000 0.287 228 P C 0.402 177.765 177.300 0.105 0.000 1.296 228 P CA -0.256 62.902 63.100 0.098 0.000 0.811 228 P CB 0.641 32.394 31.700 0.087 0.000 1.211 229 G N -1.646 107.233 108.800 0.132 0.000 2.326 229 G HA2 -0.081 3.884 3.960 0.008 0.000 0.286 229 G HA3 -0.081 3.884 3.960 0.008 0.000 0.286 229 G C -0.531 174.574 174.900 0.342 0.000 1.096 229 G CA -0.195 45.000 45.100 0.159 0.000 1.003 229 G HN 0.467 nan 8.290 nan 0.000 0.503 230 V N 0.457 120.590 119.914 0.364 0.000 2.487 230 V HA 0.758 4.883 4.120 0.008 0.000 0.298 230 V C 0.168 176.313 176.094 0.085 0.000 1.028 230 V CA -0.530 61.912 62.300 0.237 0.000 0.860 230 V CB 1.905 33.812 31.823 0.140 0.000 0.991 230 V HN 0.569 nan 8.190 nan 0.000 0.427 231 Q N 2.231 122.087 119.800 0.094 0.000 2.462 231 Q HA 0.508 4.853 4.340 0.008 0.000 0.285 231 Q C 0.295 176.395 176.000 0.168 0.000 1.035 231 Q CA -0.845 54.978 55.803 0.033 0.000 0.799 231 Q CB 2.949 31.416 28.738 -0.451 0.000 1.452 231 Q HN 0.573 nan 8.270 nan 0.000 0.404 232 L N 0.167 121.476 121.223 0.143 0.000 2.093 232 L HA -0.044 4.300 4.340 0.008 0.000 0.208 232 L C 0.554 177.424 176.870 0.000 0.000 1.085 232 L CA 1.150 55.977 54.840 -0.023 0.000 0.755 232 L CB -0.025 41.921 42.059 -0.189 0.000 0.904 232 L HN 0.478 nan 8.230 nan 0.000 0.435 233 E N 0.432 120.633 120.200 0.002 0.000 2.283 233 E HA 0.397 4.751 4.350 0.008 0.000 0.271 233 E C -0.238 176.392 176.600 0.050 0.000 1.031 233 E CA -0.301 56.108 56.400 0.014 0.000 0.868 233 E CB 1.443 31.146 29.700 0.005 0.000 1.094 233 E HN 0.081 nan 8.360 nan 0.000 0.401 234 A N 1.103 123.959 122.820 0.060 0.000 2.483 234 A HA 0.533 4.858 4.320 0.008 0.000 0.238 234 A C 0.679 178.332 177.584 0.115 0.000 1.070 234 A CA 0.939 53.031 52.037 0.090 0.000 0.770 234 A CB 0.149 19.187 19.000 0.063 0.000 1.008 234 A HN 0.682 nan 8.150 nan 0.000 0.497 235 G N -0.673 108.228 108.800 0.168 0.000 2.356 235 G HA2 0.611 4.576 3.960 0.008 0.000 0.266 235 G HA3 0.611 4.576 3.960 0.008 0.000 0.266 235 G C -0.263 174.785 174.900 0.247 0.000 1.312 235 G CA 0.140 45.351 45.100 0.184 0.000 0.922 235 G HN 2.249 nan 8.290 nan 0.000 0.480 236 G N -0.988 107.952 108.800 0.234 0.000 2.561 236 G HA2 0.728 4.692 3.960 0.008 0.000 0.310 236 G HA3 0.728 4.692 3.960 0.008 0.000 0.310 236 G C -1.549 173.420 174.900 0.115 0.000 1.292 236 G CA 0.911 46.033 45.100 0.036 0.000 0.811 236 G HN 1.409 nan 8.290 nan 0.000 0.482 237 D N -2.164 118.233 120.400 -0.005 0.000 2.650 237 D HA 0.346 4.991 4.640 0.008 0.000 0.255 237 D C 0.565 176.868 176.300 0.006 0.000 1.135 237 D CA -0.592 53.433 54.000 0.042 0.000 1.099 237 D CB 0.662 41.493 40.800 0.053 0.000 1.273 237 D HN 0.347 nan 8.370 nan 0.000 0.628 238 N N -0.894 117.812 118.700 0.009 0.000 2.322 238 N HA 0.066 4.811 4.740 0.008 0.000 0.194 238 N C 0.158 175.660 175.510 -0.012 0.000 1.126 238 N CA 0.062 53.111 53.050 -0.001 0.000 0.845 238 N CB -0.141 38.349 38.487 0.005 0.000 0.976 238 N HN 0.428 nan 8.380 nan 0.000 0.475 239 L N -0.666 120.545 121.223 -0.021 0.000 3.255 239 L HA 0.470 4.814 4.340 0.008 0.000 0.293 239 L C 0.809 177.652 176.870 -0.045 0.000 1.302 239 L CA -0.223 54.600 54.840 -0.029 0.000 0.977 239 L CB 0.395 42.439 42.059 -0.025 0.000 1.390 239 L HN 0.269 nan 8.230 nan 0.000 0.588 240 G N -0.042 108.726 108.800 -0.053 0.000 2.176 240 G HA2 -0.338 3.627 3.960 0.008 0.000 0.253 240 G HA3 -0.338 3.627 3.960 0.008 0.000 0.253 240 G C 0.261 175.097 174.900 -0.106 0.000 0.979 240 G CA 0.184 45.243 45.100 -0.068 0.000 0.641 240 G HN 0.418 nan 8.290 nan 0.000 0.530 241 Q N 0.995 120.710 119.800 -0.143 0.000 2.332 241 Q HA 0.586 4.930 4.340 0.008 0.000 0.263 241 Q C 0.261 176.037 176.000 -0.373 0.000 0.979 241 Q CA 0.562 56.207 55.803 -0.262 0.000 0.885 241 Q CB 0.336 28.890 28.738 -0.307 0.000 1.218 241 Q HN 0.590 nan 8.270 nan 0.000 0.405 242 Q N 2.768 122.323 119.800 -0.409 0.000 2.375 242 Q HA 0.411 4.756 4.340 0.008 0.000 0.271 242 Q C -1.276 174.466 176.000 -0.430 0.000 1.074 242 Q CA -0.649 54.947 55.803 -0.345 0.000 0.808 242 Q CB 1.880 30.529 28.738 -0.147 0.000 1.327 242 Q HN 0.642 nan 8.270 nan 0.000 0.441 243 Y N 0.574 120.889 120.300 0.025 0.000 2.420 243 Y HA 0.450 5.005 4.550 0.009 0.000 0.334 243 Y C 0.302 176.225 175.900 0.039 0.000 1.094 243 Y CA -0.774 57.347 58.100 0.036 0.000 1.126 243 Y CB 1.621 40.108 38.460 0.044 0.000 1.217 243 Y HN 0.506 nan 8.280 nan 0.000 0.462 244 N N 0.048 118.889 118.700 0.235 0.000 2.321 244 N HA 0.309 5.053 4.740 0.008 0.000 0.290 244 N C -1.229 174.376 175.510 0.158 0.000 1.212 244 N CA -0.594 52.547 53.050 0.152 0.000 0.767 244 N CB 2.179 40.728 38.487 0.103 0.000 1.494 244 N HN 0.659 nan 8.380 nan 0.000 0.479 245 S N 0.065 115.835 115.700 0.117 0.000 2.617 245 S HA 0.328 4.803 4.470 0.008 0.000 0.269 245 S C -1.843 172.829 174.600 0.120 0.000 1.292 245 S CA -0.843 57.424 58.200 0.112 0.000 1.010 245 S CB 1.709 64.951 63.200 0.069 0.000 0.944 245 S HN 0.277 nan 8.310 nan 0.000 0.536 246 P HA -0.158 nan 4.420 nan 0.000 0.215 246 P C 1.679 179.042 177.300 0.104 0.000 1.153 246 P CA 1.285 64.471 63.100 0.143 0.000 0.853 246 P CB 0.006 31.805 31.700 0.164 0.000 0.788 247 Q N -0.150 119.695 119.800 0.074 0.000 2.084 247 Q HA -0.258 4.087 4.340 0.008 0.000 0.202 247 Q C 2.223 178.253 176.000 0.050 0.000 0.978 247 Q CA 1.723 57.558 55.803 0.054 0.000 0.844 247 Q CB -0.328 28.430 28.738 0.033 0.000 0.898 247 Q HN 0.053 nan 8.270 nan 0.000 0.426 248 E N -0.390 119.841 120.200 0.053 0.000 2.051 248 E HA -0.152 4.202 4.350 0.008 0.000 0.192 248 E C 1.806 178.436 176.600 0.050 0.000 0.991 248 E CA 1.693 58.120 56.400 0.046 0.000 0.799 248 E CB -0.266 29.463 29.700 0.050 0.000 0.748 248 E HN 0.251 nan 8.360 nan 0.000 0.449 249 V N 0.547 120.503 119.914 0.070 0.000 2.379 249 V HA -0.155 3.969 4.120 0.008 0.000 0.245 249 V C 2.196 178.335 176.094 0.076 0.000 1.044 249 V CA 1.312 63.656 62.300 0.074 0.000 1.036 249 V CB -0.308 31.573 31.823 0.097 0.000 0.664 249 V HN 0.329 nan 8.190 nan 0.000 0.453 250 I N 0.364 120.989 120.570 0.092 0.000 2.400 250 I HA 0.041 4.215 4.170 0.008 0.000 0.248 250 I C 2.361 178.520 176.117 0.071 0.000 1.109 250 I CA 1.642 63.007 61.300 0.108 0.000 1.425 250 I CB -1.788 36.299 38.000 0.146 0.000 1.094 250 I HN 0.331 nan 8.210 nan 0.000 0.425 251 G N 1.432 110.260 108.800 0.047 0.000 2.654 251 G HA2 -0.159 3.805 3.960 0.008 0.000 0.215 251 G HA3 -0.159 3.805 3.960 0.008 0.000 0.215 251 G C 1.677 176.580 174.900 0.006 0.000 1.310 251 G CA 0.293 45.402 45.100 0.015 0.000 0.866 251 G HN 0.243 nan 8.290 nan 0.000 0.558 252 K N 0.164 120.568 120.400 0.008 0.000 2.097 252 K HA 0.007 4.332 4.320 0.008 0.000 0.206 252 K C 2.531 179.128 176.600 -0.005 0.000 1.049 252 K CA 1.001 57.288 56.287 -0.001 0.000 0.933 252 K CB -0.079 32.423 32.500 0.004 0.000 0.717 252 K HN 0.111 nan 8.250 nan 0.000 0.442 253 R N -0.597 119.904 120.500 0.002 0.000 2.300 253 R HA 0.085 4.430 4.340 0.008 0.000 0.199 253 R C 0.806 177.087 176.300 -0.032 0.000 0.920 253 R CA 0.528 56.620 56.100 -0.013 0.000 1.046 253 R CB 0.573 30.873 30.300 0.001 0.000 0.984 253 R HN 0.375 nan 8.270 nan 0.000 0.493 254 G N 1.128 109.922 108.800 -0.010 0.000 2.153 254 G HA2 -0.291 3.674 3.960 0.008 0.000 0.252 254 G HA3 -0.291 3.674 3.960 0.008 0.000 0.252 254 G C 0.079 174.978 174.900 -0.002 0.000 0.994 254 G CA 0.369 45.460 45.100 -0.014 0.000 0.698 254 G HN 0.310 nan 8.290 nan 0.000 0.521 255 S N -0.286 115.437 115.700 0.038 0.000 2.624 255 S HA 0.429 4.904 4.470 0.008 0.000 0.263 255 S C 1.032 175.756 174.600 0.206 0.000 1.287 255 S CA -0.023 58.242 58.200 0.110 0.000 0.990 255 S CB 0.972 64.242 63.200 0.117 0.000 0.950 255 S HN 0.275 nan 8.310 nan 0.000 0.561 256 D N 0.070 120.629 120.400 0.265 0.000 2.323 256 D HA 0.264 4.909 4.640 0.008 0.000 0.218 256 D C 0.165 176.572 176.300 0.179 0.000 0.973 256 D CA 0.880 55.057 54.000 0.295 0.000 0.890 256 D CB 0.326 41.285 40.800 0.265 0.000 1.011 256 D HN 0.315 nan 8.370 nan 0.000 0.499 257 I N 1.538 122.183 120.570 0.125 0.000 2.582 257 I HA 0.270 4.444 4.170 0.008 0.000 0.292 257 I C -0.465 175.715 176.117 0.105 0.000 1.066 257 I CA -1.070 60.276 61.300 0.076 0.000 1.053 257 I CB 2.869 40.875 38.000 0.009 0.000 1.241 257 I HN -0.179 nan 8.210 nan 0.000 0.421 258 I N 3.855 124.489 120.570 0.107 0.000 2.385 258 I HA 0.586 4.761 4.170 0.008 0.000 0.294 258 I C -0.824 175.329 176.117 0.061 0.000 0.988 258 I CA -0.444 60.916 61.300 0.100 0.000 1.265 258 I CB 1.358 39.434 38.000 0.127 0.000 1.388 258 I HN 0.383 nan 8.210 nan 0.000 0.480 259 I N 6.395 126.997 120.570 0.054 0.000 2.339 259 I HA 0.432 4.607 4.170 0.008 0.000 0.290 259 I C -0.689 175.408 176.117 -0.034 0.000 0.994 259 I CA -0.782 60.531 61.300 0.022 0.000 1.191 259 I CB 1.814 39.852 38.000 0.065 0.000 1.343 259 I HN 0.382 nan 8.210 nan 0.000 0.458 260 V N 5.760 125.603 119.914 -0.119 0.000 2.483 260 V HA 0.538 4.663 4.120 0.008 0.000 0.297 260 V C 0.558 176.534 176.094 -0.197 0.000 1.027 260 V CA -0.316 61.840 62.300 -0.240 0.000 0.855 260 V CB 1.384 32.872 31.823 -0.558 0.000 0.995 260 V HN 0.940 nan 8.190 nan 0.000 0.424 261 G N 3.286 112.005 108.800 -0.136 0.000 2.606 261 G HA2 0.104 4.068 3.960 0.008 0.000 0.213 261 G HA3 0.104 4.068 3.960 0.008 0.000 0.213 261 G C 1.086 175.922 174.900 -0.107 0.000 2.020 261 G CA -0.138 44.908 45.100 -0.091 0.000 0.814 261 G HN 0.552 nan 8.290 nan 0.000 0.685 262 R N 0.323 120.786 120.500 -0.062 0.000 2.139 262 R HA -0.059 4.286 4.340 0.008 0.000 0.243 262 R C 2.641 178.882 176.300 -0.099 0.000 1.145 262 R CA 1.137 57.203 56.100 -0.057 0.000 0.976 262 R CB -0.534 29.762 30.300 -0.006 0.000 0.866 262 R HN 0.406 nan 8.270 nan 0.000 0.449 263 G N 0.582 109.271 108.800 -0.186 0.000 2.475 263 G HA2 -0.232 3.732 3.960 0.008 0.000 0.220 263 G HA3 -0.232 3.732 3.960 0.008 0.000 0.220 263 G C 1.335 176.207 174.900 -0.046 0.000 1.125 263 G CA 0.833 45.845 45.100 -0.147 0.000 0.755 263 G HN 0.232 nan 8.290 nan 0.000 0.565 264 I N 0.061 120.545 120.570 -0.144 0.000 2.685 264 I HA 0.098 4.273 4.170 0.008 0.000 0.251 264 I C 2.301 178.393 176.117 -0.041 0.000 1.102 264 I CA -0.047 61.217 61.300 -0.061 0.000 1.442 264 I CB 0.012 37.945 38.000 -0.112 0.000 1.194 264 I HN -0.031 nan 8.210 nan 0.000 0.448 265 I N 0.598 121.132 120.570 -0.060 0.000 2.361 265 I HA -0.196 3.978 4.170 0.008 0.000 0.251 265 I C 2.264 178.367 176.117 -0.024 0.000 1.133 265 I CA 1.528 62.803 61.300 -0.041 0.000 1.413 265 I CB -1.136 36.839 38.000 -0.042 0.000 1.073 265 I HN 0.140 nan 8.210 nan 0.000 0.424 266 S N 0.544 116.232 115.700 -0.021 0.000 2.527 266 S HA 0.234 4.708 4.470 0.008 0.000 0.222 266 S C 1.162 175.760 174.600 -0.004 0.000 0.985 266 S CA 0.039 58.233 58.200 -0.010 0.000 0.921 266 S CB -0.124 63.071 63.200 -0.008 0.000 0.772 266 S HN 0.440 nan 8.310 nan 0.000 0.529 267 A N 1.138 123.958 122.820 0.000 0.000 2.425 267 A HA 0.674 4.998 4.320 0.008 0.000 0.242 267 A C 1.535 179.120 177.584 0.003 0.000 1.077 267 A CA 0.244 52.286 52.037 0.008 0.000 0.781 267 A CB -0.004 19.011 19.000 0.024 0.000 1.020 267 A HN 0.324 nan 8.150 nan 0.000 0.494 268 A N 0.779 123.601 122.820 0.003 0.000 1.858 268 A HA -0.025 4.299 4.320 0.008 0.000 0.216 268 A C 1.033 178.617 177.584 -0.001 0.000 1.190 268 A CA 1.887 53.924 52.037 -0.000 0.000 0.617 268 A CB -0.302 18.698 19.000 -0.000 0.000 0.827 268 A HN 0.793 nan 8.150 nan 0.000 0.443 269 D N -1.353 119.048 120.400 0.001 0.000 2.467 269 D HA 0.423 5.068 4.640 0.008 0.000 0.220 269 D C 0.837 177.139 176.300 0.002 0.000 1.103 269 D CA -0.392 53.608 54.000 -0.001 0.000 0.886 269 D CB 0.730 41.530 40.800 -0.001 0.000 1.025 269 D HN 0.036 nan 8.370 nan 0.000 0.514 270 R N 2.097 122.594 120.500 -0.004 0.000 2.148 270 R HA -0.002 4.342 4.340 0.008 0.000 0.227 270 R C 1.732 178.028 176.300 -0.007 0.000 1.103 270 R CA 0.438 56.534 56.100 -0.006 0.000 0.983 270 R CB -0.228 30.058 30.300 -0.022 0.000 0.874 270 R HN 0.391 nan 8.270 nan 0.000 0.451 271 L N 0.990 122.205 121.223 -0.013 0.000 2.027 271 L HA -0.089 4.255 4.340 0.008 0.000 0.206 271 L C 2.039 178.907 176.870 -0.003 0.000 1.074 271 L CA 1.900 56.729 54.840 -0.018 0.000 0.745 271 L CB -0.617 41.428 42.059 -0.024 0.000 0.898 271 L HN 0.249 nan 8.230 nan 0.000 0.433 272 E N -0.542 119.658 120.200 0.001 0.000 2.085 272 E HA -0.247 4.108 4.350 0.008 0.000 0.194 272 E C 2.044 178.657 176.600 0.022 0.000 0.994 272 E CA 1.214 57.617 56.400 0.005 0.000 0.801 272 E CB -0.149 29.551 29.700 0.000 0.000 0.743 272 E HN 0.603 nan 8.360 nan 0.000 0.453 273 A N 1.283 124.129 122.820 0.044 0.000 1.877 273 A HA -0.111 4.213 4.320 0.008 0.000 0.216 273 A C 2.433 180.130 177.584 0.189 0.000 1.186 273 A CA 1.895 53.998 52.037 0.110 0.000 0.620 273 A CB -0.859 18.217 19.000 0.126 0.000 0.822 273 A HN 0.429 nan 8.150 nan 0.000 0.443 274 A N -0.561 122.325 122.820 0.111 0.000 1.908 274 A HA -0.168 4.157 4.320 0.008 0.000 0.218 274 A C 1.962 179.605 177.584 0.098 0.000 1.181 274 A CA 1.733 53.830 52.037 0.100 0.000 0.627 274 A CB -0.435 18.570 19.000 0.007 0.000 0.818 274 A HN 0.477 nan 8.150 nan 0.000 0.445 275 E N -0.337 119.892 120.200 0.049 0.000 2.110 275 E HA -0.164 4.190 4.350 0.008 0.000 0.193 275 E C 2.095 178.713 176.600 0.030 0.000 0.988 275 E CA 1.285 57.702 56.400 0.029 0.000 0.804 275 E CB -0.392 29.311 29.700 0.005 0.000 0.745 275 E HN 0.739 nan 8.360 nan 0.000 0.458 276 M N -0.598 119.005 119.600 0.006 0.000 2.117 276 M HA -0.179 4.306 4.480 0.008 0.000 0.262 276 M C 2.127 178.357 176.300 -0.117 0.000 1.065 276 M CA 1.487 56.739 55.300 -0.080 0.000 1.114 276 M CB -0.491 32.011 32.600 -0.164 0.000 1.361 276 M HN 0.108 nan 8.290 nan 0.000 0.408 277 Y N -0.254 120.056 120.300 0.016 0.000 2.242 277 Y HA -0.165 4.390 4.550 0.007 0.000 0.291 277 Y C 2.689 178.626 175.900 0.061 0.000 1.137 277 Y CA 1.451 59.569 58.100 0.030 0.000 1.181 277 Y CB -0.364 38.102 38.460 0.011 0.000 0.989 277 Y HN 0.170 nan 8.280 nan 0.000 0.527 278 R N 0.948 121.562 120.500 0.189 0.000 2.083 278 R HA -0.198 4.146 4.340 0.008 0.000 0.237 278 R C 1.962 178.376 176.300 0.190 0.000 1.137 278 R CA 1.890 58.085 56.100 0.157 0.000 0.951 278 R CB -0.135 30.211 30.300 0.076 0.000 0.851 278 R HN 0.263 nan 8.270 nan 0.000 0.434 279 K N -0.154 120.325 120.400 0.132 0.000 2.057 279 K HA -0.082 4.242 4.320 0.008 0.000 0.207 279 K C 2.118 178.819 176.600 0.169 0.000 1.049 279 K CA 1.328 57.706 56.287 0.152 0.000 0.931 279 K CB -0.135 32.414 32.500 0.081 0.000 0.714 279 K HN 0.235 nan 8.250 nan 0.000 0.440 280 A N 1.574 124.458 122.820 0.107 0.000 1.858 280 A HA -0.148 4.176 4.320 0.008 0.000 0.216 280 A C 2.396 180.074 177.584 0.157 0.000 1.190 280 A CA 2.008 54.099 52.037 0.089 0.000 0.617 280 A CB -0.853 18.155 19.000 0.014 0.000 0.827 280 A HN 0.335 nan 8.150 nan 0.000 0.443 281 A N -1.779 121.169 122.820 0.213 0.000 1.930 281 A HA -0.153 4.172 4.320 0.008 0.000 0.217 281 A C 2.130 179.906 177.584 0.320 0.000 1.175 281 A CA 1.285 53.471 52.037 0.247 0.000 0.627 281 A CB -0.813 18.341 19.000 0.257 0.000 0.815 281 A HN 0.844 nan 8.150 nan 0.000 0.443 282 W N 0.849 122.255 121.300 0.178 0.000 2.379 282 W HA -0.162 4.503 4.660 0.008 0.000 0.307 282 W C 1.952 178.614 176.519 0.237 0.000 1.200 282 W CA 2.061 59.552 57.345 0.243 0.000 1.297 282 W CB -0.080 29.492 29.460 0.187 0.000 1.140 282 W HN 0.505 nan 8.180 nan 0.000 0.507 283 E N 1.062 121.400 120.200 0.231 0.000 2.110 283 E HA -0.163 4.192 4.350 0.008 0.000 0.193 283 E C 2.111 178.701 176.600 -0.018 0.000 0.988 283 E CA 2.259 58.702 56.400 0.071 0.000 0.804 283 E CB -0.737 29.022 29.700 0.098 0.000 0.745 283 E HN 0.119 nan 8.360 nan 0.000 0.458 284 A N -0.071 122.773 122.820 0.039 0.000 1.908 284 A HA -0.194 4.130 4.320 0.008 0.000 0.218 284 A C 2.269 179.835 177.584 -0.030 0.000 1.181 284 A CA 1.694 53.742 52.037 0.017 0.000 0.627 284 A CB -1.161 17.880 19.000 0.068 0.000 0.818 284 A HN 0.580 nan 8.150 nan 0.000 0.445 285 Y N 0.602 120.805 120.300 -0.163 0.000 2.114 285 Y HA -0.182 4.372 4.550 0.007 0.000 0.284 285 Y C 1.902 177.565 175.900 -0.395 0.000 1.143 285 Y CA 1.866 59.788 58.100 -0.297 0.000 1.135 285 Y CB -0.517 37.712 38.460 -0.385 0.000 0.980 285 Y HN 0.196 nan 8.280 nan 0.000 0.499 286 L N -0.451 120.307 121.223 -0.775 0.000 2.042 286 L HA -0.263 4.082 4.340 0.008 0.000 0.210 286 L C 2.531 179.125 176.870 -0.459 0.000 1.076 286 L CA 1.771 56.162 54.840 -0.748 0.000 0.749 286 L CB -0.780 41.018 42.059 -0.434 0.000 0.893 286 L HN 0.212 nan 8.230 nan 0.000 0.432 287 S N -0.876 114.652 115.700 -0.288 0.000 2.402 287 S HA -0.158 4.317 4.470 0.008 0.000 0.229 287 S C 2.025 176.512 174.600 -0.188 0.000 1.021 287 S CA 0.941 59.030 58.200 -0.186 0.000 0.974 287 S CB -0.218 62.917 63.200 -0.109 0.000 0.800 287 S HN 0.343 nan 8.310 nan 0.000 0.484 288 R N 0.592 120.962 120.500 -0.215 0.000 2.092 288 R HA 0.025 4.370 4.340 0.008 0.000 0.231 288 R C 2.130 178.294 176.300 -0.227 0.000 1.119 288 R CA 0.879 56.873 56.100 -0.177 0.000 0.970 288 R CB -0.310 29.911 30.300 -0.132 0.000 0.864 288 R HN 0.289 nan 8.270 nan 0.000 0.440 289 L N -0.088 120.908 121.223 -0.378 0.000 2.201 289 L HA 0.130 4.475 4.340 0.008 0.000 0.212 289 L C 0.734 177.454 176.870 -0.251 0.000 1.105 289 L CA 1.838 56.450 54.840 -0.380 0.000 0.775 289 L CB -0.007 41.661 42.059 -0.651 0.000 0.913 289 L HN 0.484 nan 8.230 nan 0.000 0.440 290 G N 0.000 108.664 108.800 -0.226 0.000 5.446 290 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 290 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 290 G CA 0.000 45.010 45.100 -0.149 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925