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 3bgj_1_A 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 0.000 176.592 176.600 -0.014 0.000 0.988 34 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 34 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 35 E N 4.597 124.779 120.200 -0.031 0.000 2.290 35 E HA 0.133 2.274 4.350 -3.683 0.000 0.277 35 E C -0.224 176.352 176.600 -0.040 0.000 1.035 35 E CA -0.272 56.110 56.400 -0.031 0.000 0.873 35 E CB 0.914 30.578 29.700 -0.059 0.000 1.029 35 E HN 0.358 nan 8.360 nan 0.000 0.419 36 L N 2.206 123.425 121.223 -0.006 0.000 2.375 36 L HA 0.138 2.269 4.340 -3.683 0.000 0.271 36 L C 0.953 177.821 176.870 -0.003 0.000 1.107 36 L CA -0.565 54.278 54.840 0.004 0.000 0.806 36 L CB 1.077 43.160 42.059 0.040 0.000 1.146 36 L HN 0.578 nan 8.230 nan 0.000 0.447 37 S N 0.683 116.383 115.700 -0.000 0.000 2.580 37 S HA 0.098 2.359 4.470 -3.683 0.000 0.266 37 S C 1.023 175.699 174.600 0.127 0.000 1.354 37 S CA -0.360 57.858 58.200 0.030 0.000 1.008 37 S CB 0.326 63.570 63.200 0.074 0.000 0.898 37 S HN 0.380 nan 8.310 nan 0.000 0.555 38 F N 1.465 121.556 119.950 0.234 0.000 2.126 38 F HA 0.083 2.402 4.527 -3.681 0.000 0.299 38 F C 2.727 178.590 175.800 0.105 0.000 1.096 38 F CA 1.179 59.244 58.000 0.108 0.000 1.255 38 F CB -1.548 37.470 39.000 0.030 0.000 0.997 38 F HN 0.792 nan 8.300 nan 0.000 0.479 39 G N -0.763 108.221 108.800 0.307 0.000 2.432 39 G HA2 -0.110 1.640 3.960 -3.683 0.000 0.219 39 G HA3 -0.110 1.640 3.960 -3.683 0.000 0.219 39 G C 1.872 176.856 174.900 0.139 0.000 1.135 39 G CA 0.867 46.085 45.100 0.198 0.000 0.767 39 G HN 0.482 nan 8.290 nan 0.000 0.550 40 A N 0.804 123.701 122.820 0.128 0.000 1.898 40 A HA 0.123 2.233 4.320 -3.683 0.000 0.214 40 A C 2.401 180.037 177.584 0.086 0.000 1.183 40 A CA 1.288 53.378 52.037 0.088 0.000 0.622 40 A CB -0.329 18.710 19.000 0.066 0.000 0.824 40 A HN 0.312 nan 8.150 nan 0.000 0.444 41 R N -0.207 120.364 120.500 0.118 0.000 2.117 41 R HA -0.145 1.985 4.340 -3.683 0.000 0.243 41 R C 2.260 178.613 176.300 0.088 0.000 1.143 41 R CA 1.230 57.398 56.100 0.113 0.000 0.968 41 R CB -0.511 29.894 30.300 0.175 0.000 0.863 41 R HN 0.498 nan 8.270 nan 0.000 0.444 42 A N 0.935 123.816 122.820 0.102 0.000 2.131 42 A HA -0.171 1.940 4.320 -3.683 0.000 0.220 42 A C 1.391 179.002 177.584 0.045 0.000 1.158 42 A CA 1.332 53.411 52.037 0.071 0.000 0.665 42 A CB -0.140 18.909 19.000 0.080 0.000 0.795 42 A HN 0.368 nan 8.150 nan 0.000 0.460 43 E N -0.908 119.319 120.200 0.045 0.000 2.526 43 E HA 0.248 2.388 4.350 -3.683 0.000 0.208 43 E C -0.483 176.127 176.600 0.017 0.000 0.997 43 E CA -0.480 55.937 56.400 0.029 0.000 0.961 43 E CB 0.191 29.911 29.700 0.033 0.000 1.030 43 E HN 0.530 nan 8.360 nan 0.000 0.483 44 L N 2.174 123.407 121.223 0.016 0.000 2.514 44 L HA -0.036 2.094 4.340 -3.683 0.000 0.280 44 L C -1.374 175.489 176.870 -0.012 0.000 1.223 44 L CA -0.901 53.940 54.840 0.002 0.000 0.864 44 L CB 0.142 42.197 42.059 -0.006 0.000 1.118 44 L HN -0.106 nan 8.230 nan 0.000 0.494 45 P HA -0.164 nan 4.420 nan 0.000 0.215 45 P C 0.857 178.138 177.300 -0.033 0.000 1.157 45 P CA 1.537 64.626 63.100 -0.020 0.000 0.874 45 P CB 0.122 31.813 31.700 -0.016 0.000 0.790 46 R N -1.359 119.114 120.500 -0.046 0.000 2.335 46 R HA 0.146 2.276 4.340 -3.683 0.000 0.223 46 R C 0.476 176.726 176.300 -0.084 0.000 0.940 46 R CA -0.516 55.544 56.100 -0.068 0.000 1.086 46 R CB -0.646 29.601 30.300 -0.088 0.000 1.073 46 R HN 0.202 nan 8.270 nan 0.000 0.504 47 I N 1.439 121.973 120.570 -0.060 0.000 2.648 47 I HA -0.118 1.842 4.170 -3.683 0.000 0.284 47 I C 0.576 176.685 176.117 -0.014 0.000 1.153 47 I CA -0.044 61.231 61.300 -0.042 0.000 1.426 47 I CB 0.166 38.157 38.000 -0.015 0.000 1.381 47 I HN 0.117 nan 8.210 nan 0.000 0.571 48 H N 9.072 128.097 119.070 -0.076 0.000 2.683 48 H HA 0.205 2.552 4.556 -3.682 0.000 0.339 48 H C -1.950 173.364 175.328 -0.025 0.000 1.081 48 H CA -1.706 54.317 56.048 -0.042 0.000 1.432 48 H CB 1.361 31.090 29.762 -0.054 0.000 1.462 48 H HN 0.442 nan 8.280 nan 0.000 0.557 49 P HA -0.183 nan 4.420 nan 0.000 0.217 49 P C 1.611 179.000 177.300 0.148 0.000 1.148 49 P CA 0.828 63.937 63.100 0.014 0.000 0.828 49 P CB 0.380 32.044 31.700 -0.059 0.000 0.783 50 V N -0.009 120.133 119.914 0.380 0.000 2.323 50 V HA -0.214 1.696 4.120 -3.683 0.000 0.244 50 V C 2.478 178.611 176.094 0.065 0.000 1.041 50 V CA 2.104 64.513 62.300 0.182 0.000 1.025 50 V CB -1.692 30.190 31.823 0.098 0.000 0.656 50 V HN 0.096 nan 8.190 nan 0.000 0.451 51 A N -0.592 122.262 122.820 0.057 0.000 1.892 51 A HA -0.286 1.825 4.320 -3.683 0.000 0.218 51 A C 2.559 180.149 177.584 0.010 0.000 1.188 51 A CA 2.491 54.523 52.037 -0.008 0.000 0.631 51 A CB -0.926 18.065 19.000 -0.014 0.000 0.822 51 A HN 0.471 nan 8.150 nan 0.000 0.447 52 S N -0.724 114.999 115.700 0.038 0.000 2.359 52 S HA -0.222 2.039 4.470 -3.683 0.000 0.224 52 S C 2.140 176.754 174.600 0.024 0.000 1.035 52 S CA 1.982 60.200 58.200 0.030 0.000 1.018 52 S CB -0.326 62.890 63.200 0.027 0.000 0.876 52 S HN 0.621 nan 8.310 nan 0.000 0.448 53 K N 0.011 120.426 120.400 0.025 0.000 2.063 53 K HA -0.131 1.979 4.320 -3.683 0.000 0.208 53 K C 2.150 178.753 176.600 0.006 0.000 1.048 53 K CA 1.524 57.822 56.287 0.018 0.000 0.928 53 K CB -0.314 32.201 32.500 0.024 0.000 0.713 53 K HN 0.365 nan 8.250 nan 0.000 0.442 54 L N 1.360 122.578 121.223 -0.009 0.000 2.027 54 L HA -0.102 2.028 4.340 -3.683 0.000 0.206 54 L C 1.971 178.800 176.870 -0.069 0.000 1.074 54 L CA 1.432 56.248 54.840 -0.039 0.000 0.745 54 L CB -0.393 41.625 42.059 -0.069 0.000 0.898 54 L HN 0.193 nan 8.230 nan 0.000 0.433 55 L N -0.692 120.496 121.223 -0.060 0.000 2.042 55 L HA -0.238 1.893 4.340 -3.683 0.000 0.210 55 L C 2.805 179.694 176.870 0.032 0.000 1.076 55 L CA 1.464 56.275 54.840 -0.048 0.000 0.749 55 L CB -0.539 41.544 42.059 0.041 0.000 0.893 55 L HN 0.247 nan 8.230 nan 0.000 0.432 56 R N 0.060 120.585 120.500 0.042 0.000 2.083 56 R HA -0.208 1.922 4.340 -3.683 0.000 0.237 56 R C 2.248 178.576 176.300 0.047 0.000 1.137 56 R CA 1.926 58.061 56.100 0.059 0.000 0.951 56 R CB -0.618 29.708 30.300 0.043 0.000 0.851 56 R HN 0.352 nan 8.270 nan 0.000 0.434 57 L N -1.987 119.246 121.223 0.017 0.000 2.240 57 L HA 0.055 2.186 4.340 -3.683 0.000 0.211 57 L C 2.080 178.945 176.870 -0.008 0.000 1.106 57 L CA 1.392 56.238 54.840 0.010 0.000 0.793 57 L CB -0.478 41.589 42.059 0.014 0.000 0.927 57 L HN 0.006 nan 8.230 nan 0.000 0.446 58 M N -0.138 119.444 119.600 -0.031 0.000 2.086 58 M HA -0.197 2.074 4.480 -3.683 0.000 0.261 58 M C 2.509 178.862 176.300 0.088 0.000 1.067 58 M CA 2.202 57.474 55.300 -0.047 0.000 1.116 58 M CB -0.448 32.000 32.600 -0.254 0.000 1.348 58 M HN 0.456 nan 8.290 nan 0.000 0.407 59 Q N 1.040 120.977 119.800 0.228 0.000 2.050 59 Q HA -0.221 1.909 4.340 -3.683 0.000 0.202 59 Q C 1.986 178.066 176.000 0.134 0.000 0.980 59 Q CA 1.953 57.966 55.803 0.351 0.000 0.840 59 Q CB -0.118 28.820 28.738 0.334 0.000 0.898 59 Q HN 0.389 nan 8.270 nan 0.000 0.424 60 K N -0.042 120.397 120.400 0.065 0.000 2.057 60 K HA -0.170 1.941 4.320 -3.683 0.000 0.207 60 K C 1.460 178.029 176.600 -0.052 0.000 1.049 60 K CA 1.560 57.858 56.287 0.018 0.000 0.931 60 K CB 0.061 32.574 32.500 0.021 0.000 0.714 60 K HN 0.095 nan 8.250 nan 0.000 0.440 61 K N 0.414 120.752 120.400 -0.103 0.000 2.393 61 K HA 0.043 2.154 4.320 -3.683 0.000 0.193 61 K C -0.539 175.846 176.600 -0.359 0.000 1.026 61 K CA 0.274 56.465 56.287 -0.160 0.000 1.064 61 K CB 0.495 32.938 32.500 -0.095 0.000 0.833 61 K HN 0.191 nan 8.250 nan 0.000 0.521 62 E N 1.004 120.824 120.200 -0.633 0.000 2.320 62 E HA -0.202 1.938 4.350 -3.683 0.000 0.234 62 E C -0.565 175.307 176.600 -1.214 0.000 1.183 62 E CA 0.623 56.057 56.400 -1.610 0.000 0.713 62 E CB -1.745 27.201 29.700 -1.257 0.000 1.226 62 E HN 0.177 nan 8.360 nan 0.000 0.382 63 T N 0.779 114.981 114.554 -0.586 0.000 2.921 63 T HA 0.409 2.549 4.350 -3.683 0.000 0.297 63 T C -0.395 174.354 174.700 0.081 0.000 1.013 63 T CA -0.638 61.383 62.100 -0.131 0.000 0.990 63 T CB 0.864 69.677 68.868 -0.092 0.000 1.023 63 T HN 0.253 nan 8.240 nan 0.000 0.447 64 N N 4.668 123.509 118.700 0.235 0.000 2.497 64 N HA 0.206 2.736 4.740 -3.683 0.000 0.284 64 N C -0.750 174.820 175.510 0.099 0.000 1.459 64 N CA -0.511 52.611 53.050 0.119 0.000 0.899 64 N CB 0.231 38.816 38.487 0.163 0.000 1.316 64 N HN 0.412 nan 8.380 nan 0.000 0.500 65 L N 0.533 121.801 121.223 0.074 0.000 2.296 65 L HA 0.516 2.647 4.340 -3.683 0.000 0.286 65 L C -0.794 176.078 176.870 0.003 0.000 1.023 65 L CA -0.853 54.019 54.840 0.053 0.000 0.812 65 L CB 1.321 43.418 42.059 0.063 0.000 1.223 65 L HN 0.286 nan 8.230 nan 0.000 0.421 66 C N 6.769 126.070 119.300 0.003 0.000 2.255 66 C HA 0.547 2.798 4.460 -3.683 0.000 0.326 66 C C -0.057 174.900 174.990 -0.055 0.000 1.258 66 C CA -1.025 57.989 59.018 -0.008 0.000 1.676 66 C CB -0.254 27.521 27.740 0.059 0.000 2.314 66 C HN 0.856 nan 8.230 nan 0.000 0.509 67 L N 6.198 127.355 121.223 -0.110 0.000 2.360 67 L HA 0.350 2.480 4.340 -3.683 0.000 0.276 67 L C 0.522 177.312 176.870 -0.133 0.000 1.121 67 L CA 0.926 55.681 54.840 -0.143 0.000 0.845 67 L CB 1.144 43.088 42.059 -0.191 0.000 1.143 67 L HN 0.758 nan 8.230 nan 0.000 0.452 68 S N 4.636 120.261 115.700 -0.126 0.000 2.409 68 S HA 0.588 2.849 4.470 -3.683 0.000 0.308 68 S C 0.342 174.874 174.600 -0.113 0.000 1.080 68 S CA -0.372 57.751 58.200 -0.130 0.000 1.081 68 S CB -0.068 63.071 63.200 -0.100 0.000 1.009 68 S HN 0.867 nan 8.310 nan 0.000 0.502 69 A N 4.640 127.386 122.820 -0.123 0.000 3.126 69 A HA 0.290 2.400 4.320 -3.683 0.000 0.268 69 A C -0.206 177.345 177.584 -0.055 0.000 1.605 69 A CA -0.588 51.393 52.037 -0.092 0.000 1.305 69 A CB -0.235 18.705 19.000 -0.100 0.000 1.160 69 A HN 0.711 nan 8.150 nan 0.000 0.609 70 D N 1.926 122.309 120.400 -0.028 0.000 2.551 70 D HA 0.304 2.734 4.640 -3.683 0.000 0.223 70 D C 0.262 176.565 176.300 0.004 0.000 1.144 70 D CA 0.472 54.485 54.000 0.021 0.000 1.025 70 D CB 0.449 41.278 40.800 0.049 0.000 1.085 70 D HN 0.373 nan 8.370 nan 0.000 0.506 71 V N -1.427 118.486 119.914 -0.002 0.000 3.074 71 V HA 0.597 2.507 4.120 -3.683 0.000 0.314 71 V C 0.936 177.031 176.094 0.002 0.000 1.117 71 V CA -0.887 61.410 62.300 -0.005 0.000 1.014 71 V CB 1.959 33.773 31.823 -0.014 0.000 1.057 71 V HN 0.160 nan 8.190 nan 0.000 0.438 72 S N 1.346 117.049 115.700 0.004 0.000 2.524 72 S HA 0.449 2.710 4.470 -3.683 0.000 0.215 72 S C 0.213 174.823 174.600 0.018 0.000 0.986 72 S CA -0.139 58.069 58.200 0.012 0.000 0.911 72 S CB -0.437 62.769 63.200 0.010 0.000 0.805 72 S HN 0.613 nan 8.310 nan 0.000 0.501 73 L N 0.967 122.196 121.223 0.010 0.000 2.346 73 L HA 0.672 2.802 4.340 -3.683 0.000 0.274 73 L C 1.309 178.180 176.870 0.002 0.000 1.007 73 L CA -0.636 54.210 54.840 0.010 0.000 0.818 73 L CB 1.602 43.664 42.059 0.005 0.000 1.284 73 L HN 0.128 nan 8.230 nan 0.000 0.424 74 A N 2.990 125.811 122.820 0.001 0.000 1.908 74 A HA -0.193 1.917 4.320 -3.683 0.000 0.218 74 A C 2.172 179.744 177.584 -0.021 0.000 1.181 74 A CA 1.979 54.006 52.037 -0.017 0.000 0.627 74 A CB -0.499 18.482 19.000 -0.032 0.000 0.818 74 A HN 0.936 nan 8.150 nan 0.000 0.445 75 R N -0.096 120.395 120.500 -0.015 0.000 2.120 75 R HA -0.086 2.044 4.340 -3.683 0.000 0.234 75 R C 1.633 177.926 176.300 -0.010 0.000 1.123 75 R CA 1.630 57.722 56.100 -0.012 0.000 0.975 75 R CB -0.507 29.787 30.300 -0.009 0.000 0.866 75 R HN 0.606 nan 8.270 nan 0.000 0.446 76 E N 0.978 121.171 120.200 -0.011 0.000 2.072 76 E HA -0.148 1.992 4.350 -3.683 0.000 0.190 76 E C 1.966 178.554 176.600 -0.020 0.000 0.982 76 E CA 1.020 57.412 56.400 -0.014 0.000 0.803 76 E CB -0.133 29.560 29.700 -0.012 0.000 0.755 76 E HN 0.220 nan 8.360 nan 0.000 0.453 77 L N 1.376 122.587 121.223 -0.021 0.000 1.989 77 L HA -0.188 1.942 4.340 -3.683 0.000 0.211 77 L C 2.080 178.940 176.870 -0.016 0.000 1.071 77 L CA 1.665 56.489 54.840 -0.027 0.000 0.749 77 L CB -0.484 41.556 42.059 -0.032 0.000 0.890 77 L HN 0.096 nan 8.230 nan 0.000 0.431 78 L N -0.911 120.307 121.223 -0.008 0.000 2.012 78 L HA -0.249 1.881 4.340 -3.683 0.000 0.210 78 L C 2.701 179.584 176.870 0.021 0.000 1.073 78 L CA 1.713 56.561 54.840 0.013 0.000 0.748 78 L CB -0.810 41.251 42.059 0.003 0.000 0.891 78 L HN 0.405 nan 8.230 nan 0.000 0.431 79 Q N 0.530 120.333 119.800 0.005 0.000 2.045 79 Q HA -0.215 1.915 4.340 -3.683 0.000 0.206 79 Q C 2.233 178.226 176.000 -0.012 0.000 0.991 79 Q CA 1.865 57.669 55.803 0.002 0.000 0.851 79 Q CB -0.260 28.474 28.738 -0.006 0.000 0.911 79 Q HN 0.433 nan 8.270 nan 0.000 0.418 80 L N -0.451 120.754 121.223 -0.030 0.000 2.027 80 L HA -0.152 1.978 4.340 -3.683 0.000 0.206 80 L C 2.466 179.285 176.870 -0.085 0.000 1.074 80 L CA 0.927 55.731 54.840 -0.060 0.000 0.745 80 L CB -0.788 41.228 42.059 -0.071 0.000 0.898 80 L HN 0.362 nan 8.230 nan 0.000 0.433 81 A N 0.028 122.814 122.820 -0.057 0.000 1.873 81 A HA -0.323 1.788 4.320 -3.683 0.000 0.218 81 A C 2.004 179.607 177.584 0.033 0.000 1.193 81 A CA 2.361 54.375 52.037 -0.037 0.000 0.629 81 A CB -0.737 18.337 19.000 0.123 0.000 0.826 81 A HN 0.434 nan 8.150 nan 0.000 0.447 82 D N -0.405 120.043 120.400 0.079 0.000 2.078 82 D HA -0.052 2.378 4.640 -3.683 0.000 0.193 82 D C 2.157 178.395 176.300 -0.103 0.000 0.990 82 D CA 1.897 55.962 54.000 0.109 0.000 0.827 82 D CB -0.376 40.510 40.800 0.143 0.000 0.975 82 D HN 0.324 nan 8.370 nan 0.000 0.451 83 A N -0.373 122.404 122.820 -0.071 0.000 1.933 83 A HA -0.091 2.019 4.320 -3.683 0.000 0.218 83 A C 2.011 179.503 177.584 -0.153 0.000 1.175 83 A CA 1.124 53.106 52.037 -0.091 0.000 0.628 83 A CB -0.401 18.569 19.000 -0.051 0.000 0.814 83 A HN 0.327 nan 8.150 nan 0.000 0.444 84 L N -0.821 120.296 121.223 -0.178 0.000 2.616 84 L HA 0.229 2.360 4.340 -3.683 0.000 0.229 84 L C 2.425 179.152 176.870 -0.239 0.000 1.110 84 L CA 0.784 55.515 54.840 -0.182 0.000 0.884 84 L CB -0.860 41.103 42.059 -0.160 0.000 1.115 84 L HN 0.344 nan 8.230 nan 0.000 0.481 85 G N 1.318 109.925 108.800 -0.322 0.000 2.556 85 G HA2 -0.266 1.484 3.960 -3.683 0.000 0.220 85 G HA3 -0.266 1.484 3.960 -3.683 0.000 0.220 85 G C -0.538 174.336 174.900 -0.043 0.000 1.156 85 G CA 0.936 45.934 45.100 -0.170 0.000 0.766 85 G HN 0.294 nan 8.290 nan 0.000 0.583 86 P HA -0.023 nan 4.420 nan 0.000 0.218 86 P C 1.848 179.134 177.300 -0.024 0.000 1.146 86 P CA 1.524 64.617 63.100 -0.011 0.000 0.813 86 P CB 0.021 31.706 31.700 -0.025 0.000 0.778 87 S N -1.039 114.625 115.700 -0.060 0.000 2.548 87 S HA 0.153 2.413 4.470 -3.683 0.000 0.215 87 S C 1.003 175.573 174.600 -0.050 0.000 0.976 87 S CA -0.164 58.004 58.200 -0.053 0.000 0.908 87 S CB -0.504 62.667 63.200 -0.048 0.000 0.781 87 S HN 0.193 nan 8.310 nan 0.000 0.519 88 I N -1.646 118.890 120.570 -0.058 0.000 2.740 88 I HA 0.472 2.432 4.170 -3.683 0.000 0.303 88 I C 0.931 177.052 176.117 0.006 0.000 1.044 88 I CA -1.241 60.019 61.300 -0.066 0.000 1.064 88 I CB 1.696 39.587 38.000 -0.183 0.000 1.249 88 I HN 0.103 nan 8.210 nan 0.000 0.433 89 C N 2.807 122.113 119.300 0.009 0.000 2.673 89 C HA 0.516 2.766 4.460 -3.683 0.000 0.264 89 C C 0.477 175.538 174.990 0.118 0.000 1.304 89 C CA -0.268 58.780 59.018 0.050 0.000 1.727 89 C CB -0.607 27.119 27.740 -0.022 0.000 1.932 89 C HN 0.854 nan 8.230 nan 0.000 0.563 90 M N 0.566 120.205 119.600 0.065 0.000 2.471 90 M HA 0.524 2.794 4.480 -3.683 0.000 0.284 90 M C -2.388 173.883 176.300 -0.047 0.000 1.203 90 M CA -0.554 54.807 55.300 0.102 0.000 0.915 90 M CB 2.168 34.828 32.600 0.099 0.000 1.734 90 M HN 0.249 nan 8.290 nan 0.000 0.485 91 L N 3.992 125.215 121.223 0.001 0.000 2.343 91 L HA 0.573 2.703 4.340 -3.683 0.000 0.278 91 L C -1.145 175.732 176.870 0.013 0.000 0.996 91 L CA -0.357 54.406 54.840 -0.129 0.000 0.831 91 L CB 1.322 43.197 42.059 -0.307 0.000 1.232 91 L HN 0.702 nan 8.230 nan 0.000 0.413 92 K N 3.346 123.701 120.400 -0.076 0.000 2.183 92 K HA 0.528 2.638 4.320 -3.683 0.000 0.274 92 K C -0.675 175.761 176.600 -0.274 0.000 1.009 92 K CA -0.371 55.775 56.287 -0.234 0.000 0.888 92 K CB 1.094 33.371 32.500 -0.372 0.000 1.078 92 K HN 0.688 nan 8.250 nan 0.000 0.459 93 T N 0.433 114.816 114.554 -0.286 0.000 2.885 93 T HA 0.328 2.468 4.350 -3.683 0.000 0.285 93 T C -0.541 173.960 174.700 -0.330 0.000 1.019 93 T CA -0.893 61.093 62.100 -0.190 0.000 1.010 93 T CB 1.209 70.080 68.868 0.005 0.000 1.022 93 T HN 0.511 nan 8.240 nan 0.000 0.466 94 H N 2.492 121.485 119.070 -0.129 0.000 2.697 94 H HA 0.357 2.698 4.556 -3.693 0.000 0.270 94 H C 0.773 175.991 175.328 -0.183 0.000 1.188 94 H CA -0.599 55.355 56.048 -0.157 0.000 1.322 94 H CB 1.215 30.893 29.762 -0.140 0.000 1.405 94 H HN 0.482 nan 8.280 nan 0.000 0.502 95 V N 1.861 121.686 119.914 -0.148 0.000 2.913 95 V HA -0.184 1.727 4.120 -3.683 0.000 0.260 95 V C 1.653 177.354 176.094 -0.654 0.000 1.098 95 V CA 1.884 63.955 62.300 -0.383 0.000 1.121 95 V CB -0.113 31.450 31.823 -0.432 0.000 0.714 95 V HN 0.677 nan 8.190 nan 0.000 0.487 96 D N 0.505 120.615 120.400 -0.485 0.000 2.340 96 D HA -0.062 2.368 4.640 -3.683 0.000 0.220 96 D C 1.495 177.762 176.300 -0.055 0.000 1.039 96 D CA 0.434 54.297 54.000 -0.229 0.000 0.866 96 D CB -0.188 40.564 40.800 -0.080 0.000 0.913 96 D HN 0.638 nan 8.370 nan 0.000 0.523 97 I N -3.096 117.437 120.570 -0.061 0.000 4.082 97 I HA 0.252 2.212 4.170 -3.683 0.000 0.337 97 I C 0.068 176.195 176.117 0.016 0.000 1.352 97 I CA -0.482 60.806 61.300 -0.020 0.000 1.097 97 I CB 0.131 38.106 38.000 -0.042 0.000 1.048 97 I HN -0.242 nan 8.210 nan 0.000 0.393 98 L N 3.126 124.368 121.223 0.031 0.000 2.456 98 L HA 0.184 2.314 4.340 -3.683 0.000 0.277 98 L C 0.961 177.905 176.870 0.122 0.000 1.124 98 L CA -0.145 54.743 54.840 0.080 0.000 0.880 98 L CB 0.245 42.381 42.059 0.130 0.000 1.192 98 L HN 0.216 nan 8.230 nan 0.000 0.463 99 N N 2.135 120.886 118.700 0.085 0.000 2.205 99 N HA -0.154 2.376 4.740 -3.683 0.000 0.186 99 N C 0.566 176.141 175.510 0.109 0.000 1.015 99 N CA 1.177 54.278 53.050 0.085 0.000 0.862 99 N CB -0.055 38.463 38.487 0.051 0.000 0.986 99 N HN 0.656 nan 8.380 nan 0.000 0.429 100 D N -1.206 119.261 120.400 0.112 0.000 2.804 100 D HA 0.016 2.447 4.640 -3.683 0.000 0.308 100 D C -0.212 176.158 176.300 0.118 0.000 1.371 100 D CA -0.770 53.288 54.000 0.098 0.000 0.823 100 D CB -1.260 39.565 40.800 0.042 0.000 1.126 100 D HN 0.059 nan 8.370 nan 0.000 0.467 101 F N 2.777 122.765 119.950 0.063 0.000 2.629 101 F HA 0.298 2.759 4.527 -3.443 0.000 0.377 101 F C 0.256 176.099 175.800 0.071 0.000 1.101 101 F CA 0.456 58.502 58.000 0.077 0.000 1.301 101 F CB 0.652 39.780 39.000 0.214 0.000 1.062 101 F HN 0.093 nan 8.300 nan 0.000 0.583 102 T N 3.690 117.700 114.554 -0.906 0.000 2.883 102 T HA 0.363 2.503 4.350 -3.683 0.000 0.301 102 T C 0.628 174.617 174.700 -1.186 0.000 1.158 102 T CA -0.961 60.608 62.100 -0.885 0.000 1.007 102 T CB 1.291 69.956 68.868 -0.340 0.000 1.186 102 T HN 0.694 nan 8.240 nan 0.000 0.499 103 L N 0.588 121.408 121.223 -0.672 0.000 2.187 103 L HA -0.078 2.052 4.340 -3.683 0.000 0.213 103 L C 2.453 179.158 176.870 -0.275 0.000 1.100 103 L CA 1.361 55.996 54.840 -0.341 0.000 0.765 103 L CB -0.400 41.652 42.059 -0.012 0.000 0.904 103 L HN 0.799 nan 8.230 nan 0.000 0.437 104 D N -0.394 119.856 120.400 -0.250 0.000 2.144 104 D HA -0.158 2.272 4.640 -3.683 0.000 0.199 104 D C 2.192 178.376 176.300 -0.194 0.000 0.984 104 D CA 1.351 55.246 54.000 -0.174 0.000 0.834 104 D CB 0.247 40.968 40.800 -0.131 0.000 0.955 104 D HN 0.175 nan 8.370 nan 0.000 0.465 105 V N 1.312 121.060 119.914 -0.276 0.000 2.407 105 V HA -0.242 1.668 4.120 -3.683 0.000 0.248 105 V C 2.352 178.298 176.094 -0.245 0.000 1.055 105 V CA 1.100 63.258 62.300 -0.236 0.000 1.049 105 V CB -0.277 31.393 31.823 -0.254 0.000 0.662 105 V HN 0.234 nan 8.190 nan 0.000 0.455 106 M N -0.400 118.992 119.600 -0.347 0.000 2.288 106 M HA -0.039 2.232 4.480 -3.683 0.000 0.266 106 M C 2.060 178.251 176.300 -0.181 0.000 1.072 106 M CA 1.284 56.344 55.300 -0.400 0.000 1.132 106 M CB -1.214 30.915 32.600 -0.785 0.000 1.386 106 M HN 0.323 nan 8.290 nan 0.000 0.432 107 K N 0.916 121.242 120.400 -0.124 0.000 2.026 107 K HA -0.211 1.899 4.320 -3.683 0.000 0.208 107 K C 1.784 178.357 176.600 -0.045 0.000 1.048 107 K CA 1.743 58.001 56.287 -0.049 0.000 0.929 107 K CB 0.064 32.539 32.500 -0.042 0.000 0.713 107 K HN 0.130 nan 8.250 nan 0.000 0.439 108 E N 0.831 120.994 120.200 -0.063 0.000 2.097 108 E HA -0.206 1.935 4.350 -3.683 0.000 0.196 108 E C 1.812 178.400 176.600 -0.020 0.000 1.000 108 E CA 1.160 57.535 56.400 -0.042 0.000 0.804 108 E CB -0.178 29.491 29.700 -0.050 0.000 0.740 108 E HN 0.216 nan 8.360 nan 0.000 0.454 109 L N 0.350 121.554 121.223 -0.032 0.000 2.017 109 L HA -0.117 2.014 4.340 -3.683 0.000 0.208 109 L C 1.965 178.857 176.870 0.035 0.000 1.073 109 L CA 1.557 56.411 54.840 0.024 0.000 0.745 109 L CB -0.391 41.658 42.059 -0.016 0.000 0.894 109 L HN 0.183 nan 8.230 nan 0.000 0.432 110 I N -0.966 119.612 120.570 0.014 0.000 2.208 110 I HA -0.361 1.599 4.170 -3.683 0.000 0.245 110 I C 2.224 178.308 176.117 -0.056 0.000 1.097 110 I CA 1.789 63.092 61.300 0.005 0.000 1.363 110 I CB -0.654 37.374 38.000 0.047 0.000 1.051 110 I HN 0.311 nan 8.210 nan 0.000 0.413 111 T N 1.262 115.790 114.554 -0.043 0.000 2.665 111 T HA -0.192 1.948 4.350 -3.683 0.000 0.268 111 T C 1.905 176.547 174.700 -0.097 0.000 1.035 111 T CA 1.461 63.524 62.100 -0.062 0.000 1.151 111 T CB -0.396 68.447 68.868 -0.042 0.000 0.862 111 T HN 0.255 nan 8.240 nan 0.000 0.438 112 L N 0.696 121.889 121.223 -0.050 0.000 2.046 112 L HA -0.088 2.042 4.340 -3.683 0.000 0.208 112 L C 3.091 179.799 176.870 -0.271 0.000 1.077 112 L CA 1.203 56.041 54.840 -0.003 0.000 0.747 112 L CB -0.766 41.432 42.059 0.232 0.000 0.896 112 L HN 0.244 nan 8.230 nan 0.000 0.432 113 A N 0.235 122.715 122.820 -0.566 0.000 1.892 113 A HA -0.259 1.851 4.320 -3.683 0.000 0.218 113 A C 2.352 179.556 177.584 -0.634 0.000 1.188 113 A CA 1.995 53.303 52.037 -1.215 0.000 0.631 113 A CB -0.406 18.206 19.000 -0.646 0.000 0.822 113 A HN 0.344 nan 8.150 nan 0.000 0.447 114 K N -1.166 119.038 120.400 -0.327 0.000 2.057 114 K HA -0.122 1.988 4.320 -3.683 0.000 0.206 114 K C 2.244 178.730 176.600 -0.190 0.000 1.050 114 K CA 1.218 57.386 56.287 -0.199 0.000 0.935 114 K CB -0.519 31.906 32.500 -0.125 0.000 0.715 114 K HN 0.619 nan 8.250 nan 0.000 0.439 115 C N 0.993 120.158 119.300 -0.225 0.000 2.473 115 C HA -0.104 2.147 4.460 -3.683 0.000 0.279 115 C C 2.482 177.317 174.990 -0.259 0.000 1.250 115 C CA 0.812 59.673 59.018 -0.262 0.000 1.713 115 C CB -0.862 26.662 27.740 -0.360 0.000 2.066 115 C HN 0.446 nan 8.230 nan 0.000 0.474 116 H N 0.252 119.268 119.070 -0.090 0.000 2.548 116 H HA 0.153 2.498 4.556 -3.684 0.000 0.268 116 H C 0.314 175.645 175.328 0.006 0.000 0.975 116 H CA 1.075 57.132 56.048 0.015 0.000 1.195 116 H CB -0.331 29.549 29.762 0.196 0.000 1.397 116 H HN 0.672 nan 8.280 nan 0.000 0.572 117 E N -0.014 120.158 120.200 -0.046 0.000 2.484 117 E HA -0.181 1.959 4.350 -3.683 0.000 0.181 117 E C -1.086 175.552 176.600 0.063 0.000 1.458 117 E CA 0.255 56.628 56.400 -0.045 0.000 0.667 117 E CB -1.934 27.771 29.700 0.009 0.000 1.125 117 E HN 0.346 nan 8.360 nan 0.000 0.384 118 F N -1.617 118.367 119.950 0.056 0.000 2.613 118 F HA 0.736 3.051 4.527 -3.687 0.000 0.314 118 F C -0.748 175.085 175.800 0.054 0.000 1.075 118 F CA -1.740 56.286 58.000 0.043 0.000 0.945 118 F CB 0.728 39.753 39.000 0.041 0.000 1.310 118 F HN -0.110 nan 8.300 nan 0.000 0.467 119 L N 2.567 123.975 121.223 0.307 0.000 2.375 119 L HA 0.458 2.589 4.340 -3.683 0.000 0.271 119 L C -0.160 176.934 176.870 0.374 0.000 1.107 119 L CA -0.229 54.753 54.840 0.236 0.000 0.806 119 L CB 1.023 43.165 42.059 0.139 0.000 1.146 119 L HN 0.555 nan 8.230 nan 0.000 0.447 120 I N 3.152 123.916 120.570 0.322 0.000 2.315 120 I HA 0.211 2.172 4.170 -3.683 0.000 0.291 120 I C -0.876 175.464 176.117 0.371 0.000 1.006 120 I CA -0.296 61.231 61.300 0.379 0.000 1.265 120 I CB 0.888 39.143 38.000 0.424 0.000 1.387 120 I HN 0.332 nan 8.210 nan 0.000 0.475 121 F N 7.037 127.073 119.950 0.144 0.000 2.403 121 F HA 0.432 2.751 4.527 -3.679 0.000 0.355 121 F C -0.122 175.711 175.800 0.054 0.000 1.119 121 F CA -1.570 56.464 58.000 0.057 0.000 1.007 121 F CB 1.053 40.053 39.000 -0.001 0.000 1.194 121 F HN 0.399 nan 8.300 nan 0.000 0.443 122 E N 3.878 124.180 120.200 0.170 0.000 2.105 122 E HA 0.118 2.259 4.350 -3.683 0.000 0.285 122 E C -0.691 175.728 176.600 -0.301 0.000 1.055 122 E CA 0.057 56.417 56.400 -0.067 0.000 0.843 122 E CB 0.479 30.174 29.700 -0.009 0.000 1.067 122 E HN 0.505 nan 8.360 nan 0.000 0.398 123 D N 3.718 123.731 120.400 -0.645 0.000 2.934 123 D HA 0.039 2.469 4.640 -3.683 0.000 0.237 123 D C 0.900 177.053 176.300 -0.245 0.000 1.158 123 D CA -0.027 53.593 54.000 -0.633 0.000 0.971 123 D CB -0.083 40.171 40.800 -0.909 0.000 1.123 123 D HN 0.384 nan 8.370 nan 0.000 0.467 124 R N 1.557 121.916 120.500 -0.235 0.000 2.189 124 R HA 0.028 2.158 4.340 -3.683 0.000 0.218 124 R C 0.372 176.472 176.300 -0.334 0.000 1.074 124 R CA 0.520 56.409 56.100 -0.353 0.000 0.991 124 R CB -0.225 29.647 30.300 -0.714 0.000 0.883 124 R HN 0.041 nan 8.270 nan 0.000 0.457 125 K N 0.384 120.673 120.400 -0.184 0.000 3.451 125 K HA -0.201 1.910 4.320 -3.683 0.000 0.273 125 K C -0.993 175.631 176.600 0.040 0.000 0.944 125 K CA 0.475 56.727 56.287 -0.059 0.000 0.734 125 K CB -1.871 30.651 32.500 0.036 0.000 1.437 125 K HN 0.158 nan 8.250 nan 0.000 0.454 126 F N 0.669 120.645 119.950 0.043 0.000 2.629 126 F HA -0.000 2.314 4.527 -3.688 0.000 0.377 126 F C 1.262 177.132 175.800 0.117 0.000 1.101 126 F CA 0.879 58.911 58.000 0.053 0.000 1.301 126 F CB 0.676 39.665 39.000 -0.017 0.000 1.062 126 F HN 0.334 nan 8.300 nan 0.000 0.583 127 A N 2.912 125.897 122.820 0.275 0.000 3.464 127 A HA 0.375 2.485 4.320 -3.683 0.000 0.243 127 A C -0.955 176.704 177.584 0.126 0.000 1.100 127 A CA -0.423 51.732 52.037 0.196 0.000 0.957 127 A CB -0.031 19.061 19.000 0.153 0.000 1.340 127 A HN 0.655 nan 8.150 nan 0.000 0.645 128 D N -0.087 120.386 120.400 0.122 0.000 2.759 128 D HA 0.451 2.881 4.640 -3.683 0.000 0.321 128 D C -0.175 176.159 176.300 0.056 0.000 1.267 128 D CA -0.309 53.741 54.000 0.084 0.000 0.933 128 D CB 1.573 42.434 40.800 0.101 0.000 1.431 128 D HN 0.520 nan 8.370 nan 0.000 0.504 129 I N -1.190 119.403 120.570 0.038 0.000 2.882 129 I HA 0.451 2.412 4.170 -3.683 0.000 0.286 129 I C 1.596 177.715 176.117 0.003 0.000 1.139 129 I CA -0.214 61.096 61.300 0.018 0.000 1.379 129 I CB 0.660 38.669 38.000 0.014 0.000 1.410 129 I HN 0.404 nan 8.210 nan 0.000 0.594 130 G N 3.024 111.816 108.800 -0.014 0.000 2.529 130 G HA2 -0.399 1.351 3.960 -3.683 0.000 0.219 130 G HA3 -0.399 1.351 3.960 -3.683 0.000 0.219 130 G C 1.276 176.159 174.900 -0.029 0.000 1.177 130 G CA 1.659 46.739 45.100 -0.034 0.000 0.773 130 G HN 0.892 nan 8.290 nan 0.000 0.573 131 N N -0.243 118.448 118.700 -0.014 0.000 2.149 131 N HA -0.083 2.448 4.740 -3.683 0.000 0.188 131 N C 2.255 177.765 175.510 0.001 0.000 1.019 131 N CA 2.006 55.051 53.050 -0.009 0.000 0.857 131 N CB -0.235 38.250 38.487 -0.003 0.000 0.997 131 N HN 0.287 nan 8.380 nan 0.000 0.426 132 T N -0.302 114.259 114.554 0.013 0.000 2.732 132 T HA -0.089 2.051 4.350 -3.683 0.000 0.261 132 T C 2.033 176.760 174.700 0.045 0.000 1.040 132 T CA 1.486 63.607 62.100 0.035 0.000 1.145 132 T CB -0.576 68.322 68.868 0.050 0.000 0.866 132 T HN 0.280 nan 8.240 nan 0.000 0.427 133 V N 0.944 120.871 119.914 0.022 0.000 2.392 133 V HA -0.186 1.724 4.120 -3.683 0.000 0.249 133 V C 2.290 178.330 176.094 -0.091 0.000 1.059 133 V CA 1.894 64.174 62.300 -0.033 0.000 1.051 133 V CB -0.871 30.852 31.823 -0.166 0.000 0.658 133 V HN 0.339 nan 8.190 nan 0.000 0.455 134 K N 0.591 120.957 120.400 -0.057 0.000 2.044 134 K HA -0.237 1.873 4.320 -3.683 0.000 0.210 134 K C 2.339 178.957 176.600 0.030 0.000 1.049 134 K CA 2.317 58.593 56.287 -0.018 0.000 0.927 134 K CB -0.192 32.290 32.500 -0.030 0.000 0.713 134 K HN 0.597 nan 8.250 nan 0.000 0.443 135 K N 0.146 120.568 120.400 0.037 0.000 2.057 135 K HA -0.148 1.963 4.320 -3.683 0.000 0.206 135 K C 2.272 178.938 176.600 0.110 0.000 1.050 135 K CA 1.452 57.772 56.287 0.054 0.000 0.935 135 K CB -0.060 32.465 32.500 0.043 0.000 0.715 135 K HN 0.260 nan 8.250 nan 0.000 0.439 136 Q N -0.390 119.510 119.800 0.166 0.000 2.170 136 Q HA -0.192 1.939 4.340 -3.683 0.000 0.203 136 Q C 1.836 178.089 176.000 0.423 0.000 0.976 136 Q CA 1.315 57.294 55.803 0.293 0.000 0.858 136 Q CB -0.118 28.860 28.738 0.401 0.000 0.907 136 Q HN 0.320 nan 8.270 nan 0.000 0.433 137 Y N 1.115 121.501 120.300 0.144 0.000 2.206 137 Y HA -0.099 2.231 4.550 -3.699 0.000 0.292 137 Y C 2.010 177.939 175.900 0.047 0.000 1.123 137 Y CA 1.420 59.580 58.100 0.099 0.000 1.142 137 Y CB 0.012 38.360 38.460 -0.186 0.000 1.006 137 Y HN 0.051 nan 8.280 nan 0.000 0.518 138 E N -0.517 119.684 120.200 0.001 0.000 2.122 138 E HA 0.116 2.256 4.350 -3.683 0.000 0.190 138 E C 1.306 177.901 176.600 -0.008 0.000 0.977 138 E CA 0.632 56.965 56.400 -0.110 0.000 0.820 138 E CB -0.192 29.445 29.700 -0.106 0.000 0.770 138 E HN 0.454 nan 8.360 nan 0.000 0.462 139 G N -0.799 108.031 108.800 0.051 0.000 3.008 139 G HA2 0.505 2.255 3.960 -3.683 0.000 0.181 139 G HA3 0.505 2.255 3.960 -3.683 0.000 0.181 139 G C 0.270 175.212 174.900 0.071 0.000 1.309 139 G CA -0.196 44.936 45.100 0.053 0.000 1.009 139 G HN 0.490 nan 8.290 nan 0.000 0.584 140 G N -1.163 107.657 108.800 0.032 0.000 2.697 140 G HA2 -0.156 1.594 3.960 -3.683 0.000 0.240 140 G HA3 -0.156 1.594 3.960 -3.683 0.000 0.240 140 G C 0.781 175.659 174.900 -0.036 0.000 1.346 140 G CA 0.075 45.162 45.100 -0.022 0.000 0.887 140 G HN 0.740 nan 8.290 nan 0.000 0.569 141 I N -0.201 120.258 120.570 -0.185 0.000 2.394 141 I HA 0.024 1.984 4.170 -3.683 0.000 0.251 141 I C 2.686 178.824 176.117 0.035 0.000 1.136 141 I CA 1.428 62.638 61.300 -0.150 0.000 1.425 141 I CB -1.266 36.515 38.000 -0.365 0.000 1.079 141 I HN 0.404 nan 8.210 nan 0.000 0.425 142 F N 1.447 121.438 119.950 0.068 0.000 2.293 142 F HA 0.039 4.485 4.527 -0.136 0.000 0.297 142 F C 1.313 177.361 175.800 0.413 0.000 1.089 142 F CA -0.189 57.867 58.000 0.094 0.000 1.377 142 F CB -0.759 38.204 39.000 -0.062 0.000 1.051 142 F HN 0.045 nan 8.300 nan 0.000 0.511 143 K N 0.542 121.180 120.400 0.396 0.000 3.311 143 K HA -0.253 1.858 4.320 -3.683 0.000 0.270 143 K C 1.059 177.716 176.600 0.095 0.000 0.927 143 K CA 0.250 56.687 56.287 0.250 0.000 0.706 143 K CB -1.928 30.736 32.500 0.274 0.000 1.418 143 K HN 0.357 nan 8.250 nan 0.000 0.459 144 I N 0.220 120.793 120.570 0.005 0.000 2.145 144 I HA -0.363 1.597 4.170 -3.683 0.000 0.244 144 I C 2.489 178.167 176.117 -0.731 0.000 1.075 144 I CA 1.976 62.971 61.300 -0.508 0.000 1.332 144 I CB -0.295 37.657 38.000 -0.080 0.000 1.033 144 I HN 0.558 nan 8.210 nan 0.000 0.410 145 A N -0.435 122.109 122.820 -0.461 0.000 2.070 145 A HA -0.157 1.953 4.320 -3.683 0.000 0.220 145 A C 2.360 179.761 177.584 -0.304 0.000 1.159 145 A CA 1.821 53.529 52.037 -0.549 0.000 0.656 145 A CB -0.544 17.877 19.000 -0.966 0.000 0.800 145 A HN 0.406 nan 8.150 nan 0.000 0.453 146 S N -1.291 114.282 115.700 -0.212 0.000 2.515 146 S HA -0.041 2.220 4.470 -3.683 0.000 0.231 146 S C 1.146 175.841 174.600 0.159 0.000 0.987 146 S CA 0.924 59.129 58.200 0.009 0.000 0.936 146 S CB -0.346 62.932 63.200 0.131 0.000 0.766 146 S HN 1.020 nan 8.310 nan 0.000 0.528 147 W N -1.041 120.322 121.300 0.105 0.000 1.952 147 W HA 0.562 2.973 4.660 -3.749 0.000 0.236 147 W C -0.238 176.362 176.519 0.136 0.000 0.880 147 W CA -0.304 57.110 57.345 0.115 0.000 1.095 147 W CB -0.069 29.466 29.460 0.125 0.000 0.933 147 W HN 0.083 nan 8.180 nan 0.000 0.553 148 A N 2.825 125.525 122.820 -0.199 0.000 2.260 148 A HA 0.276 2.387 4.320 -3.683 0.000 0.312 148 A C 1.024 178.664 177.584 0.093 0.000 1.321 148 A CA -0.077 51.938 52.037 -0.038 0.000 0.928 148 A CB 0.354 19.159 19.000 -0.326 0.000 1.158 148 A HN 0.144 nan 8.150 nan 0.000 0.542 149 D N 1.701 122.198 120.400 0.161 0.000 2.133 149 D HA -0.110 2.320 4.640 -3.683 0.000 0.195 149 D C 0.340 176.691 176.300 0.085 0.000 0.997 149 D CA 1.576 55.651 54.000 0.125 0.000 0.840 149 D CB 0.127 40.997 40.800 0.116 0.000 0.947 149 D HN 0.509 nan 8.370 nan 0.000 0.452 150 L N 0.177 121.456 121.223 0.094 0.000 2.370 150 L HA 0.401 2.531 4.340 -3.683 0.000 0.266 150 L C -0.175 176.792 176.870 0.162 0.000 1.002 150 L CA -0.901 53.940 54.840 0.002 0.000 0.818 150 L CB 2.688 44.624 42.059 -0.203 0.000 1.325 150 L HN -0.207 nan 8.230 nan 0.000 0.418 151 V N -1.149 118.800 119.914 0.058 0.000 3.158 151 V HA 0.755 2.666 4.120 -3.683 0.000 0.311 151 V C -1.255 174.892 176.094 0.088 0.000 1.181 151 V CA -0.728 61.678 62.300 0.177 0.000 1.054 151 V CB 2.099 33.983 31.823 0.102 0.000 1.085 151 V HN 0.896 nan 8.190 nan 0.000 0.446 152 N N 0.312 119.131 118.700 0.198 0.000 2.312 152 N HA 0.880 3.410 4.740 -3.683 0.000 0.296 152 N C -0.850 174.709 175.510 0.081 0.000 1.193 152 N CA -0.218 52.875 53.050 0.072 0.000 0.773 152 N CB 2.132 40.706 38.487 0.145 0.000 1.435 152 N HN 1.482 nan 8.380 nan 0.000 0.484 153 A N 0.055 122.870 122.820 -0.008 0.000 2.486 153 A HA 0.495 2.606 4.320 -3.683 0.000 0.300 153 A C -1.139 176.423 177.584 -0.037 0.000 1.048 153 A CA -0.719 51.344 52.037 0.044 0.000 0.696 153 A CB 0.921 19.947 19.000 0.042 0.000 1.278 153 A HN 0.739 nan 8.150 nan 0.000 0.405 154 H N 1.079 120.211 119.070 0.104 0.000 2.615 154 H HA 0.255 2.599 4.556 -3.686 0.000 0.363 154 H C 1.357 176.727 175.328 0.070 0.000 1.148 154 H CA 0.958 57.076 56.048 0.117 0.000 1.401 154 H CB 1.777 31.623 29.762 0.139 0.000 1.461 154 H HN 0.613 nan 8.280 nan 0.000 0.588 155 V N 0.596 120.619 119.914 0.182 0.000 3.650 155 V HA -0.027 1.883 4.120 -3.683 0.000 0.271 155 V C 2.107 178.161 176.094 -0.066 0.000 1.281 155 V CA 0.413 62.700 62.300 -0.022 0.000 1.120 155 V CB -0.415 31.311 31.823 -0.162 0.000 0.856 155 V HN 0.471 nan 8.190 nan 0.000 0.443 156 V N 2.328 122.286 119.914 0.072 0.000 2.370 156 V HA -0.166 1.745 4.120 -3.683 0.000 0.252 156 V C 0.566 176.686 176.094 0.043 0.000 1.068 156 V CA 3.152 65.512 62.300 0.100 0.000 1.061 156 V CB -1.117 30.841 31.823 0.224 0.000 0.656 156 V HN 0.624 nan 8.190 nan 0.000 0.455 157 P HA 0.236 nan 4.420 nan 0.000 0.233 157 P C 0.634 177.935 177.300 0.002 0.000 1.167 157 P CA 1.256 64.372 63.100 0.026 0.000 0.770 157 P CB -0.425 31.296 31.700 0.034 0.000 0.837 158 G N -0.284 108.504 108.800 -0.020 0.000 2.710 158 G HA2 -0.170 1.580 3.960 -3.683 0.000 0.668 158 G HA3 -0.170 1.580 3.960 -3.683 0.000 0.668 158 G C 0.849 175.728 174.900 -0.035 0.000 1.320 158 G CA -0.080 45.003 45.100 -0.028 0.000 0.860 158 G HN 0.197 nan 8.290 nan 0.000 0.538 159 S N -0.652 115.032 115.700 -0.027 0.000 2.507 159 S HA 0.149 2.410 4.470 -3.683 0.000 0.235 159 S C 2.469 177.018 174.600 -0.086 0.000 0.988 159 S CA 1.554 59.718 58.200 -0.061 0.000 0.944 159 S CB -0.214 63.014 63.200 0.046 0.000 0.762 159 S HN 2.202 nan 8.310 nan 0.000 0.526 160 G N 1.249 110.026 108.800 -0.039 0.000 2.462 160 G HA2 -0.150 1.601 3.960 -3.683 0.000 0.220 160 G HA3 -0.150 1.601 3.960 -3.683 0.000 0.220 160 G C 1.371 176.234 174.900 -0.062 0.000 1.121 160 G CA 0.737 45.814 45.100 -0.038 0.000 0.758 160 G HN 0.495 nan 8.290 nan 0.000 0.559 161 V N 0.431 120.307 119.914 -0.063 0.000 2.343 161 V HA -0.161 1.749 4.120 -3.683 0.000 0.247 161 V C 2.918 178.945 176.094 -0.113 0.000 1.051 161 V CA 2.051 64.311 62.300 -0.067 0.000 1.036 161 V CB -0.140 31.672 31.823 -0.019 0.000 0.654 161 V HN 0.222 nan 8.190 nan 0.000 0.451 162 V N -0.064 119.756 119.914 -0.157 0.000 2.379 162 V HA -0.196 1.714 4.120 -3.683 0.000 0.245 162 V C 2.481 178.476 176.094 -0.165 0.000 1.044 162 V CA 2.191 64.384 62.300 -0.179 0.000 1.036 162 V CB -0.809 30.779 31.823 -0.392 0.000 0.664 162 V HN 0.517 nan 8.190 nan 0.000 0.453 163 K N 0.635 120.935 120.400 -0.167 0.000 2.063 163 K HA -0.136 1.974 4.320 -3.683 0.000 0.208 163 K C 2.270 178.805 176.600 -0.108 0.000 1.048 163 K CA 1.609 57.848 56.287 -0.080 0.000 0.928 163 K CB -0.669 31.824 32.500 -0.012 0.000 0.713 163 K HN 0.554 nan 8.250 nan 0.000 0.442 164 G N 1.588 110.324 108.800 -0.107 0.000 2.421 164 G HA2 -0.215 1.535 3.960 -3.683 0.000 0.216 164 G HA3 -0.215 1.535 3.960 -3.683 0.000 0.216 164 G C 1.525 176.338 174.900 -0.145 0.000 1.171 164 G CA 0.474 45.509 45.100 -0.108 0.000 0.775 164 G HN 0.082 nan 8.290 nan 0.000 0.543 165 L N 0.973 122.081 121.223 -0.191 0.000 2.042 165 L HA -0.181 1.950 4.340 -3.683 0.000 0.210 165 L C 3.253 179.895 176.870 -0.380 0.000 1.076 165 L CA 1.821 56.531 54.840 -0.217 0.000 0.749 165 L CB -0.529 41.398 42.059 -0.220 0.000 0.893 165 L HN 0.506 nan 8.230 nan 0.000 0.432 166 Q N -0.004 119.434 119.800 -0.604 0.000 2.224 166 Q HA -0.222 1.909 4.340 -3.683 0.000 0.203 166 Q C 1.675 177.375 176.000 -0.499 0.000 0.970 166 Q CA 1.330 56.532 55.803 -1.001 0.000 0.865 166 Q CB -0.317 28.011 28.738 -0.684 0.000 0.922 166 Q HN 0.516 nan 8.270 nan 0.000 0.445 167 E N 0.498 120.531 120.200 -0.278 0.000 2.160 167 E HA -0.164 1.976 4.350 -3.683 0.000 0.195 167 E C 1.915 178.410 176.600 -0.176 0.000 0.991 167 E CA 1.658 57.951 56.400 -0.179 0.000 0.810 167 E CB 0.150 29.779 29.700 -0.117 0.000 0.742 167 E HN 0.290 nan 8.360 nan 0.000 0.466 168 V N -0.306 119.504 119.914 -0.173 0.000 2.575 168 V HA -0.017 1.893 4.120 -3.683 0.000 0.242 168 V C 2.226 178.184 176.094 -0.226 0.000 1.045 168 V CA 1.499 63.683 62.300 -0.194 0.000 1.065 168 V CB -0.315 31.378 31.823 -0.217 0.000 0.717 168 V HN 0.335 nan 8.190 nan 0.000 0.467 169 G N 0.160 108.863 108.800 -0.161 0.000 2.402 169 G HA2 -0.165 1.585 3.960 -3.683 0.000 0.216 169 G HA3 -0.165 1.585 3.960 -3.683 0.000 0.216 169 G C 1.599 176.455 174.900 -0.073 0.000 1.162 169 G CA 0.827 45.924 45.100 -0.005 0.000 0.777 169 G HN 0.413 nan 8.290 nan 0.000 0.539 170 L N 0.921 122.001 121.223 -0.239 0.000 1.994 170 L HA -0.046 2.084 4.340 -3.683 0.000 0.208 170 L C 0.183 176.932 176.870 -0.202 0.000 1.071 170 L CA 1.256 56.029 54.840 -0.111 0.000 0.745 170 L CB -1.150 40.837 42.059 -0.119 0.000 0.892 170 L HN 0.171 nan 8.230 nan 0.000 0.431 171 P HA -0.167 nan 4.420 nan 0.000 0.219 171 P C 1.513 178.466 177.300 -0.577 0.000 1.146 171 P CA 1.401 64.311 63.100 -0.317 0.000 0.808 171 P CB 0.073 31.655 31.700 -0.197 0.000 0.779 172 L N -2.288 118.691 121.223 -0.407 0.000 2.611 172 L HA 0.130 2.260 4.340 -3.683 0.000 0.229 172 L C 0.172 176.932 176.870 -0.184 0.000 1.137 172 L CA -0.024 54.633 54.840 -0.306 0.000 0.901 172 L CB -0.751 41.219 42.059 -0.148 0.000 1.098 172 L HN 0.195 nan 8.230 nan 0.000 0.456 173 H N -1.196 117.929 119.070 0.092 0.000 2.903 173 H HA -0.107 2.240 4.556 -3.682 0.000 0.285 173 H C 0.173 175.625 175.328 0.207 0.000 1.231 173 H CA 0.125 56.252 56.048 0.133 0.000 1.135 173 H CB -1.331 28.477 29.762 0.077 0.000 1.328 173 H HN 0.272 nan 8.280 nan 0.000 0.388 174 R N 0.684 121.367 120.500 0.304 0.000 2.607 174 R HA 0.756 2.886 4.340 -3.683 0.000 0.261 174 R C 1.164 177.620 176.300 0.261 0.000 1.051 174 R CA -0.034 56.250 56.100 0.307 0.000 1.110 174 R CB 1.035 31.569 30.300 0.390 0.000 1.158 174 R HN 0.319 nan 8.270 nan 0.000 0.543 175 G N -1.193 107.567 108.800 -0.067 0.000 2.569 175 G HA2 0.517 2.268 3.960 -3.683 0.000 0.300 175 G HA3 0.517 2.268 3.960 -3.683 0.000 0.300 175 G C -1.357 173.105 174.900 -0.729 0.000 1.269 175 G CA -0.308 44.455 45.100 -0.562 0.000 0.959 175 G HN 0.565 nan 8.290 nan 0.000 0.478 176 C N 0.608 119.273 119.300 -1.058 0.000 2.712 176 C HA 0.829 3.079 4.460 -3.683 0.000 0.308 176 C C -0.561 174.066 174.990 -0.604 0.000 1.201 176 C CA -0.691 57.815 59.018 -0.853 0.000 1.554 176 C CB 0.283 27.320 27.740 -1.170 0.000 2.117 176 C HN 0.632 nan 8.230 nan 0.000 0.480 177 L N 5.156 126.109 121.223 -0.451 0.000 2.329 177 L HA 0.615 2.745 4.340 -3.683 0.000 0.279 177 L C -0.530 176.173 176.870 -0.278 0.000 1.014 177 L CA -0.476 54.121 54.840 -0.404 0.000 0.814 177 L CB 1.360 43.176 42.059 -0.405 0.000 1.257 177 L HN 0.480 nan 8.230 nan 0.000 0.424 178 L N 3.770 124.831 121.223 -0.270 0.000 2.309 178 L HA 0.485 2.615 4.340 -3.683 0.000 0.282 178 L C -0.268 176.623 176.870 0.036 0.000 1.036 178 L CA -0.642 54.135 54.840 -0.104 0.000 0.806 178 L CB 1.959 43.972 42.059 -0.077 0.000 1.220 178 L HN 0.494 nan 8.230 nan 0.000 0.429 179 I N 2.685 123.262 120.570 0.012 0.000 2.311 179 I HA 0.089 2.049 4.170 -3.683 0.000 0.297 179 I C 1.095 177.327 176.117 0.190 0.000 1.131 179 I CA 0.177 61.504 61.300 0.045 0.000 1.289 179 I CB 1.233 39.130 38.000 -0.173 0.000 1.446 179 I HN 0.791 nan 8.210 nan 0.000 0.524 180 A N 5.557 128.491 122.820 0.189 0.000 1.984 180 A HA 0.176 2.286 4.320 -3.683 0.000 0.214 180 A C 0.709 178.385 177.584 0.153 0.000 1.173 180 A CA 0.797 52.926 52.037 0.155 0.000 0.673 180 A CB 0.165 19.153 19.000 -0.020 0.000 0.830 180 A HN 0.678 nan 8.150 nan 0.000 0.453 181 E N -1.488 118.780 120.200 0.114 0.000 2.390 181 E HA 0.583 2.723 4.350 -3.683 0.000 0.277 181 E C -1.382 175.258 176.600 0.066 0.000 0.939 181 E CA -0.557 55.885 56.400 0.069 0.000 0.769 181 E CB 1.808 31.530 29.700 0.037 0.000 1.251 181 E HN 0.236 nan 8.360 nan 0.000 0.450 182 M N 0.879 120.500 119.600 0.034 0.000 2.664 182 M HA 0.238 2.509 4.480 -3.683 0.000 0.314 182 M C 0.847 177.150 176.300 0.004 0.000 1.200 182 M CA -0.575 54.745 55.300 0.033 0.000 0.916 182 M CB 1.929 34.549 32.600 0.034 0.000 1.717 182 M HN 0.657 nan 8.290 nan 0.000 0.470 183 S N -0.813 114.886 115.700 -0.003 0.000 2.528 183 S HA 0.054 2.314 4.470 -3.683 0.000 0.219 183 S C 0.606 175.166 174.600 -0.067 0.000 0.985 183 S CA -0.099 58.083 58.200 -0.031 0.000 0.914 183 S CB -0.339 62.839 63.200 -0.036 0.000 0.776 183 S HN 0.713 nan 8.310 nan 0.000 0.526 184 S N 2.297 117.962 115.700 -0.058 0.000 2.616 184 S HA 0.506 2.766 4.470 -3.683 0.000 0.277 184 S C 0.170 174.732 174.600 -0.064 0.000 1.234 184 S CA -0.439 57.717 58.200 -0.073 0.000 1.028 184 S CB 0.680 63.844 63.200 -0.060 0.000 0.988 184 S HN 0.482 nan 8.310 nan 0.000 0.522 185 T N -1.355 113.160 114.554 -0.065 0.000 2.916 185 T HA 0.505 2.645 4.350 -3.683 0.000 0.303 185 T C 1.345 176.015 174.700 -0.051 0.000 1.025 185 T CA -0.041 62.027 62.100 -0.053 0.000 1.142 185 T CB 0.107 68.947 68.868 -0.048 0.000 0.947 185 T HN 2.052 nan 8.240 nan 0.000 0.544 186 G N 1.766 110.537 108.800 -0.049 0.000 2.159 186 G HA2 -0.299 1.451 3.960 -3.683 0.000 0.256 186 G HA3 -0.299 1.451 3.960 -3.683 0.000 0.256 186 G C 0.305 175.165 174.900 -0.067 0.000 0.977 186 G CA 0.225 45.294 45.100 -0.051 0.000 0.652 186 G HN 1.454 nan 8.290 nan 0.000 0.531 187 S N -0.430 115.227 115.700 -0.071 0.000 2.573 187 S HA 0.292 2.552 4.470 -3.683 0.000 0.297 187 S C 1.615 176.139 174.600 -0.127 0.000 1.280 187 S CA 0.416 58.559 58.200 -0.096 0.000 1.061 187 S CB 0.291 63.444 63.200 -0.079 0.000 0.812 187 S HN 0.604 nan 8.310 nan 0.000 0.500 188 L N 3.758 124.863 121.223 -0.197 0.000 2.607 188 L HA 0.289 2.419 4.340 -3.683 0.000 0.228 188 L C 1.437 178.057 176.870 -0.416 0.000 1.123 188 L CA 0.001 54.695 54.840 -0.244 0.000 0.890 188 L CB -0.375 41.546 42.059 -0.230 0.000 1.103 188 L HN 0.765 nan 8.230 nan 0.000 0.468 189 A N 1.377 123.927 122.820 -0.451 0.000 3.037 189 A HA 0.432 2.543 4.320 -3.683 0.000 0.272 189 A C 0.470 178.001 177.584 -0.088 0.000 1.723 189 A CA 0.062 51.826 52.037 -0.455 0.000 1.413 189 A CB -0.924 17.936 19.000 -0.234 0.000 1.112 189 A HN 0.337 nan 8.150 nan 0.000 0.606 190 T N -2.909 111.625 114.554 -0.033 0.000 2.843 190 T HA 0.758 2.898 4.350 -3.683 0.000 0.302 190 T C 0.686 175.422 174.700 0.059 0.000 1.232 190 T CA 0.236 62.343 62.100 0.013 0.000 1.009 190 T CB 1.168 70.025 68.868 -0.019 0.000 1.254 190 T HN 2.074 nan 8.240 nan 0.000 0.504 191 G N 1.684 110.507 108.800 0.038 0.000 2.591 191 G HA2 -0.324 1.426 3.960 -3.683 0.000 0.298 191 G HA3 -0.324 1.426 3.960 -3.683 0.000 0.298 191 G C 0.507 175.440 174.900 0.055 0.000 1.195 191 G CA 0.887 46.010 45.100 0.038 0.000 0.989 191 G HN 0.833 nan 8.290 nan 0.000 0.551 192 D N -0.607 119.830 120.400 0.061 0.000 2.178 192 D HA -0.018 2.413 4.640 -3.683 0.000 0.202 192 D C 1.865 178.213 176.300 0.080 0.000 0.974 192 D CA 1.645 55.678 54.000 0.055 0.000 0.841 192 D CB -0.237 40.590 40.800 0.045 0.000 0.953 192 D HN 0.464 nan 8.370 nan 0.000 0.478 193 Y N 1.582 121.881 120.300 -0.002 0.000 2.097 193 Y HA -0.280 2.059 4.550 -3.685 0.000 0.282 193 Y C 2.377 178.277 175.900 -0.000 0.000 1.152 193 Y CA 2.057 60.160 58.100 0.006 0.000 1.136 193 Y CB -0.318 38.148 38.460 0.010 0.000 0.975 193 Y HN -0.098 nan 8.280 nan 0.000 0.498 194 T N 0.525 115.221 114.554 0.236 0.000 2.720 194 T HA -0.191 1.950 4.350 -3.683 0.000 0.268 194 T C 1.844 176.533 174.700 -0.018 0.000 1.037 194 T CA 1.743 63.905 62.100 0.102 0.000 1.144 194 T CB -0.248 68.650 68.868 0.050 0.000 0.864 194 T HN 0.336 nan 8.240 nan 0.000 0.444 195 R N 0.680 121.172 120.500 -0.013 0.000 2.115 195 R HA 0.081 2.211 4.340 -3.683 0.000 0.230 195 R C 2.798 179.073 176.300 -0.042 0.000 1.111 195 R CA 1.071 57.149 56.100 -0.036 0.000 0.976 195 R CB -0.380 29.911 30.300 -0.016 0.000 0.870 195 R HN 0.363 nan 8.270 nan 0.000 0.445 196 A N 1.263 124.048 122.820 -0.058 0.000 1.902 196 A HA -0.127 1.983 4.320 -3.683 0.000 0.217 196 A C 2.366 179.901 177.584 -0.081 0.000 1.181 196 A CA 1.663 53.650 52.037 -0.085 0.000 0.623 196 A CB -0.626 18.282 19.000 -0.153 0.000 0.818 196 A HN 0.387 nan 8.150 nan 0.000 0.443 197 A N -0.431 122.329 122.820 -0.100 0.000 1.883 197 A HA -0.067 2.043 4.320 -3.683 0.000 0.217 197 A C 2.243 179.880 177.584 0.089 0.000 1.186 197 A CA 2.005 54.031 52.037 -0.018 0.000 0.624 197 A CB -1.102 17.910 19.000 0.020 0.000 0.822 197 A HN 0.448 nan 8.150 nan 0.000 0.444 198 V N -0.162 119.745 119.914 -0.012 0.000 2.332 198 V HA -0.280 1.631 4.120 -3.683 0.000 0.248 198 V C 2.648 178.771 176.094 0.049 0.000 1.055 198 V CA 2.421 64.711 62.300 -0.016 0.000 1.038 198 V CB -0.847 30.866 31.823 -0.183 0.000 0.651 198 V HN 0.651 nan 8.190 nan 0.000 0.450 199 R N -0.479 120.036 120.500 0.026 0.000 2.081 199 R HA -0.176 1.954 4.340 -3.683 0.000 0.235 199 R C 2.368 178.714 176.300 0.077 0.000 1.131 199 R CA 2.099 58.227 56.100 0.046 0.000 0.960 199 R CB -0.313 30.002 30.300 0.025 0.000 0.856 199 R HN 0.495 nan 8.270 nan 0.000 0.436 200 M N -0.292 119.353 119.600 0.074 0.000 2.117 200 M HA -0.134 2.136 4.480 -3.683 0.000 0.262 200 M C 2.090 178.497 176.300 0.178 0.000 1.065 200 M CA 1.967 57.346 55.300 0.132 0.000 1.114 200 M CB -0.077 32.550 32.600 0.044 0.000 1.361 200 M HN 0.323 nan 8.290 nan 0.000 0.408 201 A N 0.312 123.166 122.820 0.057 0.000 1.883 201 A HA -0.225 1.885 4.320 -3.683 0.000 0.217 201 A C 1.823 179.476 177.584 0.114 0.000 1.186 201 A CA 2.102 54.096 52.037 -0.073 0.000 0.624 201 A CB -0.927 17.771 19.000 -0.504 0.000 0.822 201 A HN 0.665 nan 8.150 nan 0.000 0.444 202 E N -0.309 119.982 120.200 0.153 0.000 2.118 202 E HA -0.212 1.928 4.350 -3.683 0.000 0.195 202 E C 1.797 178.516 176.600 0.198 0.000 0.992 202 E CA 1.460 58.050 56.400 0.316 0.000 0.804 202 E CB -0.177 29.662 29.700 0.231 0.000 0.741 202 E HN 0.747 nan 8.360 nan 0.000 0.458 203 E N -0.457 119.815 120.200 0.119 0.000 2.481 203 E HA -0.057 2.083 4.350 -3.683 0.000 0.195 203 E C 0.159 176.616 176.600 -0.239 0.000 1.047 203 E CA 0.421 56.800 56.400 -0.035 0.000 0.867 203 E CB 0.199 29.866 29.700 -0.055 0.000 0.858 203 E HN 0.345 nan 8.360 nan 0.000 0.513 204 H N -1.165 117.966 119.070 0.102 0.000 2.587 204 H HA 0.102 2.450 4.556 -3.681 0.000 0.245 204 H C 1.080 176.499 175.328 0.152 0.000 1.238 204 H CA -0.097 56.020 56.048 0.115 0.000 0.963 204 H CB 0.551 30.378 29.762 0.108 0.000 1.904 204 H HN 0.030 nan 8.280 nan 0.000 0.584 205 S N -0.329 115.500 115.700 0.216 0.000 2.507 205 S HA -0.149 2.111 4.470 -3.683 0.000 0.235 205 S C 1.326 176.049 174.600 0.206 0.000 0.988 205 S CA 0.828 59.155 58.200 0.212 0.000 0.944 205 S CB 0.120 63.400 63.200 0.133 0.000 0.762 205 S HN 0.405 nan 8.310 nan 0.000 0.526 206 E N 0.312 120.641 120.200 0.214 0.000 2.347 206 E HA 0.142 2.283 4.350 -3.683 0.000 0.196 206 E C 1.168 178.035 176.600 0.445 0.000 1.008 206 E CA 0.508 57.052 56.400 0.241 0.000 0.852 206 E CB -0.351 29.438 29.700 0.149 0.000 0.783 206 E HN 0.687 nan 8.360 nan 0.000 0.505 207 F N -0.205 119.862 119.950 0.194 0.000 2.640 207 F HA 0.268 2.582 4.527 -3.689 0.000 0.285 207 F C 0.103 175.862 175.800 -0.068 0.000 1.031 207 F CA -0.389 57.674 58.000 0.106 0.000 1.240 207 F CB 0.728 39.768 39.000 0.067 0.000 1.011 207 F HN -0.292 nan 8.300 nan 0.000 0.656 208 V N 3.423 123.278 119.914 -0.099 0.000 2.455 208 V HA 0.161 2.072 4.120 -3.683 0.000 0.273 208 V C 1.129 177.114 176.094 -0.181 0.000 1.045 208 V CA 0.351 62.485 62.300 -0.277 0.000 0.976 208 V CB 0.855 32.585 31.823 -0.154 0.000 0.993 208 V HN 0.223 nan 8.190 nan 0.000 0.475 209 V N 2.007 121.713 119.914 -0.347 0.000 3.578 209 V HA 0.810 2.720 4.120 -3.683 0.000 0.290 209 V C 0.673 176.668 176.094 -0.165 0.000 1.376 209 V CA 0.913 63.068 62.300 -0.241 0.000 1.083 209 V CB -0.132 31.461 31.823 -0.384 0.000 0.911 209 V HN 1.066 nan 8.190 nan 0.000 0.433 210 G N -0.063 108.488 108.800 -0.415 0.000 2.367 210 G HA2 0.432 2.182 3.960 -3.683 0.000 0.272 210 G HA3 0.432 2.182 3.960 -3.683 0.000 0.272 210 G C -1.766 172.491 174.900 -1.071 0.000 1.271 210 G CA -0.563 44.115 45.100 -0.703 0.000 0.893 210 G HN 0.194 nan 8.290 nan 0.000 0.485 211 F N -0.150 119.626 119.950 -0.289 0.000 2.576 211 F HA 0.653 2.970 4.527 -3.682 0.000 0.313 211 F C 0.028 175.754 175.800 -0.124 0.000 1.078 211 F CA -1.081 56.792 58.000 -0.211 0.000 0.921 211 F CB 2.161 41.045 39.000 -0.193 0.000 1.232 211 F HN 0.157 nan 8.300 nan 0.000 0.459 212 I N 2.752 123.390 120.570 0.112 0.000 2.312 212 I HA 0.404 2.365 4.170 -3.683 0.000 0.291 212 I C -0.018 176.188 176.117 0.149 0.000 1.031 212 I CA 0.010 61.378 61.300 0.113 0.000 1.293 212 I CB 0.419 38.470 38.000 0.084 0.000 1.403 212 I HN 0.712 nan 8.210 nan 0.000 0.484 213 S N 3.058 118.848 115.700 0.150 0.000 2.588 213 S HA 0.585 2.845 4.470 -3.683 0.000 0.269 213 S C 0.377 175.034 174.600 0.096 0.000 1.157 213 S CA -0.349 57.922 58.200 0.119 0.000 0.824 213 S CB 1.512 64.792 63.200 0.133 0.000 1.126 213 S HN 0.641 nan 8.310 nan 0.000 0.464 214 G N 0.230 109.065 108.800 0.059 0.000 2.880 214 G HA2 0.443 2.193 3.960 -3.683 0.000 0.209 214 G HA3 0.443 2.193 3.960 -3.683 0.000 0.209 214 G C 0.386 175.306 174.900 0.034 0.000 1.157 214 G CA 0.538 45.666 45.100 0.047 0.000 0.779 214 G HN 1.476 nan 8.290 nan 0.000 0.539 215 S N -1.589 114.122 115.700 0.019 0.000 2.727 215 S HA 0.516 2.776 4.470 -3.683 0.000 0.278 215 S C -0.705 173.828 174.600 -0.113 0.000 1.186 215 S CA -0.998 57.184 58.200 -0.031 0.000 0.836 215 S CB 1.680 64.855 63.200 -0.043 0.000 1.186 215 S HN 0.168 nan 8.310 nan 0.000 0.499 216 R N 0.528 120.871 120.500 -0.262 0.000 2.484 216 R HA 0.359 2.490 4.340 -3.683 0.000 0.293 216 R C 0.781 176.911 176.300 -0.284 0.000 1.023 216 R CA 0.398 56.147 56.100 -0.585 0.000 1.037 216 R CB 0.271 30.317 30.300 -0.423 0.000 0.951 216 R HN 0.714 nan 8.270 nan 0.000 0.418 217 V N 0.022 119.837 119.914 -0.164 0.000 3.604 217 V HA 0.244 2.155 4.120 -3.683 0.000 0.277 217 V C 0.231 176.242 176.094 -0.138 0.000 1.399 217 V CA 0.179 62.376 62.300 -0.172 0.000 1.034 217 V CB 0.828 32.439 31.823 -0.354 0.000 0.824 217 V HN 0.517 nan 8.190 nan 0.000 0.439 218 S N 0.115 115.863 115.700 0.080 0.000 2.538 218 S HA 0.615 2.875 4.470 -3.683 0.000 0.288 218 S C 0.303 175.053 174.600 0.250 0.000 1.108 218 S CA -0.612 57.685 58.200 0.161 0.000 0.971 218 S CB 1.886 65.249 63.200 0.270 0.000 1.041 218 S HN 0.101 nan 8.310 nan 0.000 0.483 219 M N 2.582 122.289 119.600 0.177 0.000 2.595 219 M HA 0.201 2.472 4.480 -3.683 0.000 0.248 219 M C 0.268 176.686 176.300 0.196 0.000 1.119 219 M CA 0.617 56.008 55.300 0.151 0.000 1.079 219 M CB -1.308 31.346 32.600 0.091 0.000 1.472 219 M HN 0.549 nan 8.290 nan 0.000 0.501 220 K N 2.042 122.613 120.400 0.286 0.000 2.378 220 K HA 0.073 2.183 4.320 -3.683 0.000 0.288 220 K C -1.470 175.270 176.600 0.233 0.000 1.057 220 K CA -1.061 55.374 56.287 0.247 0.000 0.971 220 K CB 0.719 33.405 32.500 0.309 0.000 0.975 220 K HN -0.022 nan 8.250 nan 0.000 0.475 221 P HA -0.079 nan 4.420 nan 0.000 0.237 221 P C -0.009 177.335 177.300 0.073 0.000 1.178 221 P CA 0.848 64.028 63.100 0.132 0.000 0.766 221 P CB 0.438 32.195 31.700 0.094 0.000 0.876 222 E N -0.436 119.728 120.200 -0.059 0.000 2.208 222 E HA -0.009 2.132 4.350 -3.683 0.000 0.193 222 E C 0.364 176.825 176.600 -0.230 0.000 0.988 222 E CA 0.519 56.802 56.400 -0.196 0.000 0.828 222 E CB -0.613 28.869 29.700 -0.364 0.000 0.763 222 E HN 0.347 nan 8.360 nan 0.000 0.478 223 F N 0.700 120.668 119.950 0.030 0.000 2.427 223 F HA 0.157 2.474 4.527 -3.684 0.000 0.352 223 F C 0.332 176.083 175.800 -0.081 0.000 1.100 223 F CA -1.208 56.746 58.000 -0.076 0.000 1.191 223 F CB 0.534 39.515 39.000 -0.032 0.000 1.128 223 F HN -0.131 nan 8.300 nan 0.000 0.533 224 L N 4.199 125.438 121.223 0.027 0.000 2.395 224 L HA 0.216 2.346 4.340 -3.683 0.000 0.269 224 L C 0.046 176.833 176.870 -0.137 0.000 1.133 224 L CA -0.474 54.359 54.840 -0.011 0.000 0.812 224 L CB 0.214 42.222 42.059 -0.085 0.000 1.125 224 L HN 0.484 nan 8.230 nan 0.000 0.452 225 H N 4.008 123.170 119.070 0.155 0.000 2.646 225 H HA 0.451 2.797 4.556 -3.682 0.000 0.328 225 H C -1.058 174.324 175.328 0.091 0.000 0.998 225 H CA -0.729 55.416 56.048 0.162 0.000 1.225 225 H CB 1.758 31.622 29.762 0.169 0.000 1.457 225 H HN 0.255 nan 8.280 nan 0.000 0.505 226 L N 2.645 123.954 121.223 0.144 0.000 2.322 226 L HA 0.337 2.467 4.340 -3.683 0.000 0.281 226 L C 0.384 177.330 176.870 0.125 0.000 1.014 226 L CA -0.256 54.643 54.840 0.098 0.000 0.815 226 L CB 1.991 44.063 42.059 0.022 0.000 1.247 226 L HN 0.530 nan 8.230 nan 0.000 0.421 227 T N 4.107 118.733 114.554 0.120 0.000 2.864 227 T HA 0.521 2.662 4.350 -3.683 0.000 0.299 227 T C -2.627 172.134 174.700 0.102 0.000 1.011 227 T CA -1.076 61.092 62.100 0.112 0.000 0.975 227 T CB 1.799 70.733 68.868 0.110 0.000 0.962 227 T HN 0.284 nan 8.240 nan 0.000 0.448 228 P HA 0.510 nan 4.420 nan 0.000 0.284 228 P C 0.453 177.806 177.300 0.087 0.000 1.292 228 P CA -0.203 62.949 63.100 0.087 0.000 0.800 228 P CB 0.598 32.343 31.700 0.074 0.000 1.188 229 G N -1.666 107.198 108.800 0.106 0.000 2.326 229 G HA2 -0.071 1.679 3.960 -3.683 0.000 0.286 229 G HA3 -0.071 1.679 3.960 -3.683 0.000 0.286 229 G C -0.564 174.510 174.900 0.290 0.000 1.096 229 G CA -0.220 44.939 45.100 0.097 0.000 1.003 229 G HN 0.469 nan 8.290 nan 0.000 0.503 230 V N 0.453 120.582 119.914 0.359 0.000 2.531 230 V HA 0.757 2.667 4.120 -3.683 0.000 0.301 230 V C 0.132 176.312 176.094 0.144 0.000 1.034 230 V CA -0.541 61.913 62.300 0.256 0.000 0.865 230 V CB 1.879 33.793 31.823 0.152 0.000 0.995 230 V HN 0.556 nan 8.190 nan 0.000 0.424 231 Q N 2.448 122.339 119.800 0.152 0.000 2.418 231 Q HA 0.496 2.626 4.340 -3.683 0.000 0.282 231 Q C 0.339 176.449 176.000 0.184 0.000 1.044 231 Q CA -0.854 55.006 55.803 0.095 0.000 0.813 231 Q CB 2.984 31.508 28.738 -0.357 0.000 1.428 231 Q HN 0.569 nan 8.270 nan 0.000 0.402 232 L N 0.153 121.465 121.223 0.149 0.000 2.083 232 L HA -0.086 2.044 4.340 -3.683 0.000 0.209 232 L C 0.579 177.453 176.870 0.007 0.000 1.083 232 L CA 1.252 56.082 54.840 -0.016 0.000 0.752 232 L CB -0.113 41.841 42.059 -0.176 0.000 0.899 232 L HN 0.483 nan 8.230 nan 0.000 0.433 233 E N 0.221 120.427 120.200 0.011 0.000 2.248 233 E HA 0.452 2.593 4.350 -3.683 0.000 0.272 233 E C -0.311 176.320 176.600 0.052 0.000 1.008 233 E CA -0.348 56.063 56.400 0.018 0.000 0.856 233 E CB 1.583 31.286 29.700 0.005 0.000 1.120 233 E HN 0.067 nan 8.360 nan 0.000 0.397 234 A N 0.900 123.757 122.820 0.060 0.000 2.386 234 A HA 0.605 2.716 4.320 -3.683 0.000 0.248 234 A C 0.650 178.301 177.584 0.113 0.000 1.082 234 A CA 0.861 52.952 52.037 0.090 0.000 0.789 234 A CB 0.274 19.311 19.000 0.062 0.000 1.025 234 A HN 0.681 nan 8.150 nan 0.000 0.490 235 G N -0.858 108.037 108.800 0.159 0.000 2.332 235 G HA2 0.604 2.354 3.960 -3.683 0.000 0.265 235 G HA3 0.604 2.354 3.960 -3.683 0.000 0.265 235 G C -0.222 174.814 174.900 0.227 0.000 1.329 235 G CA 0.149 45.352 45.100 0.172 0.000 0.949 235 G HN 2.305 nan 8.290 nan 0.000 0.476 236 G N -0.975 107.963 108.800 0.230 0.000 2.490 236 G HA2 0.709 2.459 3.960 -3.683 0.000 0.308 236 G HA3 0.709 2.459 3.960 -3.683 0.000 0.308 236 G C -1.408 173.577 174.900 0.141 0.000 1.286 236 G CA 0.929 46.074 45.100 0.075 0.000 0.825 236 G HN 1.406 nan 8.290 nan 0.000 0.479 237 D N -2.122 118.296 120.400 0.031 0.000 2.595 237 D HA 0.368 2.798 4.640 -3.683 0.000 0.268 237 D C 0.442 176.751 176.300 0.015 0.000 1.181 237 D CA -0.661 53.374 54.000 0.058 0.000 1.085 237 D CB 0.424 41.265 40.800 0.069 0.000 1.186 237 D HN 0.345 nan 8.370 nan 0.000 0.621 238 N N -1.287 117.421 118.700 0.013 0.000 2.295 238 N HA 0.186 2.716 4.740 -3.683 0.000 0.221 238 N C -0.081 175.422 175.510 -0.011 0.000 1.129 238 N CA -0.109 52.942 53.050 0.001 0.000 0.836 238 N CB 0.103 38.593 38.487 0.005 0.000 1.040 238 N HN 0.319 nan 8.380 nan 0.000 0.494 239 L N -0.688 120.523 121.223 -0.020 0.000 3.313 239 L HA 0.479 2.609 4.340 -3.683 0.000 0.320 239 L C 0.798 177.643 176.870 -0.043 0.000 1.304 239 L CA -0.372 54.451 54.840 -0.028 0.000 0.920 239 L CB 0.491 42.535 42.059 -0.024 0.000 1.357 239 L HN 0.315 nan 8.230 nan 0.000 0.602 240 G N 0.001 108.771 108.800 -0.050 0.000 2.176 240 G HA2 -0.333 1.417 3.960 -3.683 0.000 0.253 240 G HA3 -0.333 1.417 3.960 -3.683 0.000 0.253 240 G C 0.228 175.067 174.900 -0.102 0.000 0.979 240 G CA 0.233 45.294 45.100 -0.065 0.000 0.641 240 G HN 0.409 nan 8.290 nan 0.000 0.530 241 Q N 0.875 120.593 119.800 -0.138 0.000 2.352 241 Q HA 0.599 2.730 4.340 -3.683 0.000 0.260 241 Q C 0.258 176.049 176.000 -0.348 0.000 0.976 241 Q CA 0.485 56.132 55.803 -0.259 0.000 0.881 241 Q CB 0.357 28.897 28.738 -0.330 0.000 1.235 241 Q HN 0.584 nan 8.270 nan 0.000 0.419 242 Q N 2.679 122.241 119.800 -0.398 0.000 2.356 242 Q HA 0.385 2.515 4.340 -3.683 0.000 0.270 242 Q C -1.316 174.432 176.000 -0.420 0.000 1.058 242 Q CA -0.596 55.013 55.803 -0.324 0.000 0.802 242 Q CB 1.848 30.503 28.738 -0.138 0.000 1.303 242 Q HN 0.629 nan 8.270 nan 0.000 0.444 243 Y N 0.898 121.213 120.300 0.025 0.000 2.342 243 Y HA 0.408 2.748 4.550 -3.684 0.000 0.334 243 Y C 0.310 176.234 175.900 0.040 0.000 1.067 243 Y CA -0.700 57.422 58.100 0.036 0.000 1.128 243 Y CB 1.442 39.928 38.460 0.043 0.000 1.200 243 Y HN 0.503 nan 8.280 nan 0.000 0.464 244 N N 0.415 119.244 118.700 0.216 0.000 2.312 244 N HA 0.306 2.836 4.740 -3.683 0.000 0.296 244 N C -1.049 174.554 175.510 0.154 0.000 1.193 244 N CA -0.575 52.562 53.050 0.144 0.000 0.773 244 N CB 2.121 40.665 38.487 0.095 0.000 1.435 244 N HN 0.649 nan 8.380 nan 0.000 0.484 245 S N 0.115 115.884 115.700 0.116 0.000 2.603 245 S HA 0.312 2.572 4.470 -3.683 0.000 0.268 245 S C -1.832 172.839 174.600 0.118 0.000 1.317 245 S CA -0.847 57.420 58.200 0.111 0.000 1.012 245 S CB 1.683 64.924 63.200 0.069 0.000 0.926 245 S HN 0.272 nan 8.310 nan 0.000 0.539 246 P HA -0.176 nan 4.420 nan 0.000 0.216 246 P C 1.653 179.013 177.300 0.101 0.000 1.150 246 P CA 1.644 64.827 63.100 0.139 0.000 0.843 246 P CB -0.029 31.768 31.700 0.162 0.000 0.787 247 Q N 0.239 120.082 119.800 0.072 0.000 2.172 247 Q HA -0.187 1.943 4.340 -3.683 0.000 0.200 247 Q C 2.082 178.109 176.000 0.046 0.000 0.964 247 Q CA 1.590 57.424 55.803 0.052 0.000 0.855 247 Q CB -0.935 27.823 28.738 0.032 0.000 0.918 247 Q HN 0.061 nan 8.270 nan 0.000 0.444 248 E N 0.375 120.605 120.200 0.050 0.000 2.031 248 E HA -0.129 2.012 4.350 -3.683 0.000 0.193 248 E C 1.833 178.462 176.600 0.048 0.000 0.994 248 E CA 1.799 58.225 56.400 0.044 0.000 0.800 248 E CB -0.487 29.243 29.700 0.049 0.000 0.752 248 E HN 0.250 nan 8.360 nan 0.000 0.447 249 V N 0.666 120.620 119.914 0.067 0.000 2.307 249 V HA -0.185 1.726 4.120 -3.683 0.000 0.245 249 V C 2.289 178.426 176.094 0.071 0.000 1.045 249 V CA 1.533 63.876 62.300 0.072 0.000 1.024 249 V CB -0.340 31.541 31.823 0.096 0.000 0.651 249 V HN 0.333 nan 8.190 nan 0.000 0.449 250 I N 0.379 121.001 120.570 0.087 0.000 2.339 250 I HA 0.011 1.971 4.170 -3.683 0.000 0.245 250 I C 2.551 178.705 176.117 0.062 0.000 1.096 250 I CA 1.860 63.219 61.300 0.098 0.000 1.408 250 I CB -1.802 36.280 38.000 0.137 0.000 1.092 250 I HN 0.364 nan 8.210 nan 0.000 0.423 251 G N 0.896 109.722 108.800 0.043 0.000 2.395 251 G HA2 -0.152 1.598 3.960 -3.683 0.000 0.214 251 G HA3 -0.152 1.598 3.960 -3.683 0.000 0.214 251 G C 1.815 176.715 174.900 -0.000 0.000 1.177 251 G CA 0.263 45.370 45.100 0.011 0.000 0.794 251 G HN 0.300 nan 8.290 nan 0.000 0.532 252 K N -0.393 120.011 120.400 0.007 0.000 2.242 252 K HA 0.188 2.298 4.320 -3.683 0.000 0.200 252 K C 2.397 178.994 176.600 -0.005 0.000 1.050 252 K CA 0.135 56.421 56.287 -0.001 0.000 0.981 252 K CB 0.221 32.723 32.500 0.004 0.000 0.795 252 K HN 0.064 nan 8.250 nan 0.000 0.477 253 R N -0.454 120.046 120.500 0.001 0.000 2.334 253 R HA 0.102 2.232 4.340 -3.683 0.000 0.212 253 R C 0.605 176.884 176.300 -0.035 0.000 0.897 253 R CA 0.554 56.646 56.100 -0.013 0.000 1.056 253 R CB 0.914 31.214 30.300 0.000 0.000 1.046 253 R HN 0.309 nan 8.270 nan 0.000 0.513 254 G N 1.191 109.980 108.800 -0.018 0.000 2.143 254 G HA2 -0.277 1.474 3.960 -3.683 0.000 0.248 254 G HA3 -0.277 1.474 3.960 -3.683 0.000 0.248 254 G C 0.068 174.949 174.900 -0.032 0.000 0.991 254 G CA 0.276 45.358 45.100 -0.031 0.000 0.689 254 G HN 0.286 nan 8.290 nan 0.000 0.522 255 S N -0.189 115.524 115.700 0.021 0.000 2.600 255 S HA 0.391 2.651 4.470 -3.683 0.000 0.265 255 S C 1.108 175.819 174.600 0.185 0.000 1.325 255 S CA 0.023 58.282 58.200 0.098 0.000 1.002 255 S CB 0.889 64.161 63.200 0.120 0.000 0.921 255 S HN 0.294 nan 8.310 nan 0.000 0.554 256 D N 0.286 120.836 120.400 0.250 0.000 2.259 256 D HA 0.237 2.668 4.640 -3.683 0.000 0.216 256 D C 0.206 176.617 176.300 0.185 0.000 0.961 256 D CA 0.951 55.122 54.000 0.286 0.000 0.878 256 D CB 0.293 41.252 40.800 0.266 0.000 1.009 256 D HN 0.323 nan 8.370 nan 0.000 0.490 257 I N 1.527 122.171 120.570 0.125 0.000 2.582 257 I HA 0.263 2.224 4.170 -3.683 0.000 0.292 257 I C -0.402 175.775 176.117 0.101 0.000 1.066 257 I CA -1.041 60.304 61.300 0.076 0.000 1.053 257 I CB 2.828 40.832 38.000 0.006 0.000 1.241 257 I HN -0.168 nan 8.210 nan 0.000 0.421 258 I N 3.956 124.589 120.570 0.105 0.000 2.385 258 I HA 0.577 2.537 4.170 -3.683 0.000 0.294 258 I C -0.820 175.335 176.117 0.062 0.000 0.988 258 I CA -0.418 60.942 61.300 0.100 0.000 1.265 258 I CB 1.338 39.415 38.000 0.128 0.000 1.388 258 I HN 0.388 nan 8.210 nan 0.000 0.480 259 I N 6.434 127.038 120.570 0.057 0.000 2.330 259 I HA 0.427 2.387 4.170 -3.683 0.000 0.289 259 I C -0.724 175.380 176.117 -0.023 0.000 1.001 259 I CA -0.752 60.565 61.300 0.028 0.000 1.193 259 I CB 1.801 39.843 38.000 0.070 0.000 1.345 259 I HN 0.388 nan 8.210 nan 0.000 0.461 260 V N 5.731 125.581 119.914 -0.106 0.000 2.525 260 V HA 0.552 2.462 4.120 -3.683 0.000 0.299 260 V C 0.517 176.497 176.094 -0.188 0.000 1.034 260 V CA -0.318 61.850 62.300 -0.220 0.000 0.863 260 V CB 1.361 32.869 31.823 -0.525 0.000 0.999 260 V HN 0.932 nan 8.190 nan 0.000 0.423 261 G N 3.186 111.908 108.800 -0.130 0.000 2.534 261 G HA2 0.102 1.852 3.960 -3.683 0.000 0.224 261 G HA3 0.102 1.852 3.960 -3.683 0.000 0.224 261 G C 1.090 175.926 174.900 -0.106 0.000 1.822 261 G CA -0.134 44.911 45.100 -0.093 0.000 0.805 261 G HN 0.537 nan 8.290 nan 0.000 0.649 262 R N 0.379 120.841 120.500 -0.064 0.000 2.127 262 R HA -0.050 2.081 4.340 -3.683 0.000 0.238 262 R C 2.613 178.846 176.300 -0.112 0.000 1.134 262 R CA 1.115 57.177 56.100 -0.063 0.000 0.975 262 R CB -0.432 29.862 30.300 -0.010 0.000 0.865 262 R HN 0.393 nan 8.270 nan 0.000 0.447 263 G N 0.419 109.099 108.800 -0.200 0.000 2.448 263 G HA2 -0.198 1.552 3.960 -3.683 0.000 0.219 263 G HA3 -0.198 1.552 3.960 -3.683 0.000 0.219 263 G C 1.325 176.184 174.900 -0.067 0.000 1.127 263 G CA 0.628 45.628 45.100 -0.167 0.000 0.766 263 G HN 0.205 nan 8.290 nan 0.000 0.552 264 I N 0.139 120.614 120.570 -0.159 0.000 2.681 264 I HA 0.072 2.033 4.170 -3.683 0.000 0.247 264 I C 2.284 178.373 176.117 -0.046 0.000 1.091 264 I CA -0.099 61.159 61.300 -0.071 0.000 1.442 264 I CB -0.020 37.907 38.000 -0.122 0.000 1.219 264 I HN -0.049 nan 8.210 nan 0.000 0.451 265 I N 0.796 121.328 120.570 -0.064 0.000 2.208 265 I HA -0.245 1.715 4.170 -3.683 0.000 0.245 265 I C 2.392 178.493 176.117 -0.027 0.000 1.097 265 I CA 1.619 62.892 61.300 -0.044 0.000 1.363 265 I CB -1.492 36.481 38.000 -0.044 0.000 1.051 265 I HN 0.125 nan 8.210 nan 0.000 0.413 266 S N 0.511 116.195 115.700 -0.026 0.000 2.561 266 S HA 0.224 2.484 4.470 -3.683 0.000 0.225 266 S C 1.129 175.725 174.600 -0.008 0.000 0.977 266 S CA 0.200 58.391 58.200 -0.015 0.000 0.926 266 S CB -0.284 62.907 63.200 -0.015 0.000 0.769 266 S HN 0.464 nan 8.310 nan 0.000 0.533 267 A N 1.059 123.877 122.820 -0.003 0.000 2.386 267 A HA 0.698 2.808 4.320 -3.683 0.000 0.248 267 A C 1.509 179.094 177.584 0.002 0.000 1.082 267 A CA 0.170 52.211 52.037 0.007 0.000 0.789 267 A CB 0.053 19.068 19.000 0.025 0.000 1.025 267 A HN 0.311 nan 8.150 nan 0.000 0.490 268 A N 0.801 123.623 122.820 0.002 0.000 1.877 268 A HA -0.014 2.096 4.320 -3.683 0.000 0.216 268 A C 0.979 178.562 177.584 -0.001 0.000 1.186 268 A CA 1.886 53.922 52.037 -0.001 0.000 0.620 268 A CB -0.231 18.769 19.000 -0.001 0.000 0.822 268 A HN 0.777 nan 8.150 nan 0.000 0.443 269 D N -1.482 118.919 120.400 0.002 0.000 2.472 269 D HA 0.443 2.873 4.640 -3.683 0.000 0.234 269 D C 0.807 177.110 176.300 0.004 0.000 1.088 269 D CA -0.430 53.571 54.000 0.001 0.000 0.882 269 D CB 0.779 41.579 40.800 0.000 0.000 1.037 269 D HN 0.007 nan 8.370 nan 0.000 0.520 270 R N 2.274 122.772 120.500 -0.003 0.000 2.148 270 R HA 0.089 2.219 4.340 -3.683 0.000 0.227 270 R C 1.929 178.226 176.300 -0.005 0.000 1.103 270 R CA 0.544 56.641 56.100 -0.005 0.000 0.983 270 R CB -0.199 30.088 30.300 -0.022 0.000 0.874 270 R HN 0.476 nan 8.270 nan 0.000 0.451 271 L N 0.159 121.376 121.223 -0.010 0.000 2.005 271 L HA -0.168 1.963 4.340 -3.683 0.000 0.207 271 L C 2.143 179.014 176.870 0.002 0.000 1.072 271 L CA 1.546 56.378 54.840 -0.013 0.000 0.744 271 L CB -0.193 41.856 42.059 -0.016 0.000 0.895 271 L HN 0.148 nan 8.230 nan 0.000 0.433 272 E N 0.298 120.501 120.200 0.005 0.000 2.077 272 E HA -0.216 1.924 4.350 -3.683 0.000 0.193 272 E C 1.954 178.569 176.600 0.026 0.000 0.989 272 E CA 1.662 58.068 56.400 0.009 0.000 0.800 272 E CB -0.176 29.526 29.700 0.003 0.000 0.746 272 E HN 0.489 nan 8.360 nan 0.000 0.452 273 A N 0.757 123.604 122.820 0.045 0.000 1.902 273 A HA -0.056 2.055 4.320 -3.683 0.000 0.217 273 A C 2.454 180.153 177.584 0.192 0.000 1.181 273 A CA 2.214 54.317 52.037 0.110 0.000 0.623 273 A CB -1.040 18.032 19.000 0.121 0.000 0.818 273 A HN 0.385 nan 8.150 nan 0.000 0.443 274 A N -0.562 122.324 122.820 0.110 0.000 1.902 274 A HA -0.141 1.970 4.320 -3.683 0.000 0.217 274 A C 1.952 179.598 177.584 0.103 0.000 1.181 274 A CA 1.652 53.749 52.037 0.100 0.000 0.623 274 A CB -0.432 18.573 19.000 0.008 0.000 0.818 274 A HN 0.452 nan 8.150 nan 0.000 0.443 275 E N -0.461 119.771 120.200 0.054 0.000 2.110 275 E HA -0.177 1.963 4.350 -3.683 0.000 0.193 275 E C 2.096 178.719 176.600 0.040 0.000 0.988 275 E CA 1.099 57.521 56.400 0.036 0.000 0.804 275 E CB -0.387 29.321 29.700 0.013 0.000 0.745 275 E HN 0.529 nan 8.360 nan 0.000 0.458 276 M N -0.430 119.179 119.600 0.016 0.000 2.080 276 M HA -0.176 2.095 4.480 -3.683 0.000 0.260 276 M C 2.225 178.469 176.300 -0.095 0.000 1.068 276 M CA 1.445 56.702 55.300 -0.072 0.000 1.109 276 M CB -1.115 31.381 32.600 -0.173 0.000 1.342 276 M HN 0.161 nan 8.290 nan 0.000 0.405 277 Y N -0.262 120.051 120.300 0.022 0.000 2.200 277 Y HA -0.159 2.183 4.550 -3.680 0.000 0.290 277 Y C 2.737 178.678 175.900 0.068 0.000 1.137 277 Y CA 1.582 59.703 58.100 0.037 0.000 1.163 277 Y CB -0.501 37.970 38.460 0.017 0.000 0.988 277 Y HN 0.227 nan 8.280 nan 0.000 0.518 278 R N 1.083 121.704 120.500 0.201 0.000 2.080 278 R HA -0.211 1.919 4.340 -3.683 0.000 0.236 278 R C 1.966 178.387 176.300 0.201 0.000 1.137 278 R CA 2.090 58.288 56.100 0.164 0.000 0.943 278 R CB -0.199 30.149 30.300 0.079 0.000 0.846 278 R HN 0.251 nan 8.270 nan 0.000 0.431 279 K N -0.094 120.393 120.400 0.145 0.000 2.097 279 K HA -0.108 2.003 4.320 -3.683 0.000 0.206 279 K C 2.119 178.827 176.600 0.180 0.000 1.049 279 K CA 1.397 57.784 56.287 0.167 0.000 0.933 279 K CB -0.148 32.408 32.500 0.092 0.000 0.717 279 K HN 0.278 nan 8.250 nan 0.000 0.442 280 A N 1.545 124.436 122.820 0.119 0.000 1.873 280 A HA -0.098 2.013 4.320 -3.683 0.000 0.215 280 A C 2.397 180.077 177.584 0.160 0.000 1.186 280 A CA 1.825 53.920 52.037 0.097 0.000 0.616 280 A CB -0.744 18.268 19.000 0.019 0.000 0.823 280 A HN 0.321 nan 8.150 nan 0.000 0.442 281 A N -1.675 121.276 122.820 0.218 0.000 1.930 281 A HA -0.145 1.965 4.320 -3.683 0.000 0.217 281 A C 2.121 179.894 177.584 0.314 0.000 1.175 281 A CA 1.242 53.428 52.037 0.248 0.000 0.627 281 A CB -0.805 18.350 19.000 0.259 0.000 0.815 281 A HN 0.837 nan 8.150 nan 0.000 0.443 282 W N 0.964 122.371 121.300 0.177 0.000 2.379 282 W HA -0.110 2.339 4.660 -3.684 0.000 0.307 282 W C 1.492 178.153 176.519 0.237 0.000 1.200 282 W CA 1.718 59.206 57.345 0.239 0.000 1.297 282 W CB 0.015 29.585 29.460 0.183 0.000 1.140 282 W HN 0.391 nan 8.180 nan 0.000 0.507 283 E N 0.275 120.590 120.200 0.190 0.000 2.274 283 E HA -0.085 2.055 4.350 -3.683 0.000 0.194 283 E C 2.155 178.739 176.600 -0.026 0.000 0.996 283 E CA 1.016 57.442 56.400 0.042 0.000 0.840 283 E CB -0.566 29.188 29.700 0.091 0.000 0.772 283 E HN 0.286 nan 8.360 nan 0.000 0.491 284 A N 0.907 123.744 122.820 0.029 0.000 1.897 284 A HA -0.184 1.926 4.320 -3.683 0.000 0.215 284 A C 2.119 179.685 177.584 -0.030 0.000 1.181 284 A CA 1.189 53.233 52.037 0.011 0.000 0.620 284 A CB -0.761 18.276 19.000 0.061 0.000 0.821 284 A HN 0.335 nan 8.150 nan 0.000 0.443 285 Y N 0.794 120.998 120.300 -0.160 0.000 2.128 285 Y HA -0.205 2.136 4.550 -3.681 0.000 0.284 285 Y C 1.849 177.512 175.900 -0.395 0.000 1.154 285 Y CA 1.946 59.870 58.100 -0.292 0.000 1.149 285 Y CB -0.463 37.765 38.460 -0.386 0.000 0.976 285 Y HN 0.196 nan 8.280 nan 0.000 0.505 286 L N -0.662 120.128 121.223 -0.721 0.000 2.083 286 L HA -0.224 1.906 4.340 -3.683 0.000 0.209 286 L C 2.549 179.155 176.870 -0.440 0.000 1.083 286 L CA 1.508 55.915 54.840 -0.722 0.000 0.752 286 L CB -0.682 41.107 42.059 -0.449 0.000 0.899 286 L HN 0.198 nan 8.230 nan 0.000 0.433 287 S N -0.664 114.865 115.700 -0.285 0.000 2.368 287 S HA -0.161 2.099 4.470 -3.683 0.000 0.224 287 S C 2.056 176.540 174.600 -0.193 0.000 1.029 287 S CA 0.975 59.064 58.200 -0.185 0.000 0.988 287 S CB -0.198 62.935 63.200 -0.112 0.000 0.838 287 S HN 0.323 nan 8.310 nan 0.000 0.462 288 R N 0.196 120.565 120.500 -0.218 0.000 2.189 288 R HA 0.016 2.146 4.340 -3.683 0.000 0.223 288 R C 2.003 178.167 176.300 -0.227 0.000 1.092 288 R CA 0.655 56.647 56.100 -0.180 0.000 0.989 288 R CB -0.146 30.072 30.300 -0.137 0.000 0.876 288 R HN 0.268 nan 8.270 nan 0.000 0.457 289 L N -1.007 120.003 121.223 -0.356 0.000 2.071 289 L HA 0.247 2.377 4.340 -3.683 0.000 0.201 289 L C 0.854 177.580 176.870 -0.240 0.000 1.076 289 L CA 2.077 56.693 54.840 -0.373 0.000 0.755 289 L CB -0.001 41.673 42.059 -0.643 0.000 0.915 289 L HN 0.321 nan 8.230 nan 0.000 0.445 290 G N 0.000 108.665 108.800 -0.224 0.000 5.446 290 G HA2 0.000 1.750 3.960 -3.683 0.000 0.244 290 G HA3 0.000 1.750 3.960 -3.683 0.000 0.244 290 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925