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 2af6_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIXDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGX EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVXPNATETR IVVTGNYRAW RHFIAXRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TSPLA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.013 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 T N 0.589 115.137 114.554 -0.010 0.000 2.902 4 T HA 0.855 5.205 4.350 0.000 0.000 0.283 4 T C -0.050 174.641 174.700 -0.014 0.000 1.009 4 T CA -0.506 61.587 62.100 -0.013 0.000 1.051 4 T CB 1.758 70.620 68.868 -0.009 0.000 0.999 4 T HN 0.436 nan 8.240 nan 0.000 0.474 5 A N 3.842 126.651 122.820 -0.019 0.000 2.318 5 A HA 0.766 5.086 4.320 0.000 0.000 0.317 5 A C -2.558 175.011 177.584 -0.025 0.000 1.159 5 A CA -1.825 50.198 52.037 -0.022 0.000 0.799 5 A CB 0.654 19.637 19.000 -0.028 0.000 1.194 5 A HN 0.766 nan 8.150 nan 0.000 0.479 6 P HA 0.349 nan 4.420 nan 0.000 0.284 6 P C -0.411 176.866 177.300 -0.038 0.000 1.258 6 P CA -0.581 62.503 63.100 -0.027 0.000 0.824 6 P CB 1.050 32.737 31.700 -0.021 0.000 1.038 7 L N 2.755 123.952 121.223 -0.042 0.000 2.513 7 L HA 0.165 4.505 4.340 0.000 0.000 0.272 7 L C 0.394 177.229 176.870 -0.058 0.000 1.187 7 L CA 0.733 55.540 54.840 -0.056 0.000 0.895 7 L CB -0.452 41.573 42.059 -0.056 0.000 1.147 7 L HN 0.422 nan 8.230 nan 0.000 0.483 8 R N 3.632 124.088 120.500 -0.073 0.000 2.575 8 R HA 0.712 5.052 4.340 0.000 0.000 0.293 8 R C -1.886 174.365 176.300 -0.082 0.000 0.983 8 R CA -0.680 55.382 56.100 -0.063 0.000 0.887 8 R CB 1.654 31.929 30.300 -0.041 0.000 1.184 8 R HN 0.515 nan 8.270 nan 0.000 0.445 9 V N 4.970 124.843 119.914 -0.068 0.000 2.378 9 V HA 0.360 4.480 4.120 0.000 0.000 0.288 9 V C -0.667 175.463 176.094 0.060 0.000 1.016 9 V CA -0.670 61.587 62.300 -0.071 0.000 0.840 9 V CB 1.604 33.277 31.823 -0.250 0.000 0.994 9 V HN 0.762 nan 8.190 nan 0.000 0.431 10 Q N 4.192 124.105 119.800 0.189 0.000 2.333 10 Q HA 0.547 4.887 4.340 0.000 0.000 0.268 10 Q C -0.830 175.382 176.000 0.352 0.000 1.007 10 Q CA -0.690 55.255 55.803 0.236 0.000 0.810 10 Q CB 3.118 31.985 28.738 0.216 0.000 1.264 10 Q HN 0.656 nan 8.270 nan 0.000 0.452 11 L N 4.842 126.220 121.223 0.259 0.000 2.361 11 L HA 0.199 4.539 4.340 0.000 0.000 0.278 11 L C 0.643 177.492 176.870 -0.035 0.000 1.113 11 L CA 0.235 55.061 54.840 -0.023 0.000 0.849 11 L CB 0.362 42.359 42.059 -0.104 0.000 1.155 11 L HN 0.790 nan 8.230 nan 0.000 0.452 12 I N 1.895 122.417 120.570 -0.079 0.000 4.323 12 I HA 0.578 4.748 4.170 0.000 0.000 0.328 12 I C 0.325 176.416 176.117 -0.044 0.000 1.310 12 I CA -0.127 61.161 61.300 -0.020 0.000 1.186 12 I CB 0.553 38.572 38.000 0.033 0.000 1.130 12 I HN 0.512 nan 8.210 nan 0.000 0.411 13 A N 2.022 124.788 122.820 -0.090 0.000 2.547 13 A HA 0.762 5.082 4.320 0.000 0.000 0.297 13 A C -0.793 176.750 177.584 -0.067 0.000 1.056 13 A CA -0.608 51.397 52.037 -0.053 0.000 0.688 13 A CB 1.600 20.588 19.000 -0.020 0.000 1.282 13 A HN 0.346 nan 8.150 nan 0.000 0.400 14 K N -0.188 120.201 120.400 -0.019 0.000 2.318 14 K HA 0.767 5.087 4.320 0.000 0.000 0.265 14 K C -1.004 175.617 176.600 0.036 0.000 1.055 14 K CA -0.714 55.581 56.287 0.013 0.000 0.896 14 K CB 1.116 33.633 32.500 0.028 0.000 1.479 14 K HN 0.391 nan 8.250 nan 0.000 0.449 15 T N 1.280 115.869 114.554 0.058 0.000 2.806 15 T HA 0.127 4.478 4.350 0.000 0.000 0.290 15 T C -1.063 173.696 174.700 0.098 0.000 0.966 15 T CA -0.057 62.083 62.100 0.067 0.000 1.060 15 T CB 0.802 69.700 68.868 0.050 0.000 0.927 15 T HN 0.503 nan 8.240 nan 0.000 0.485 16 D N 1.989 122.445 120.400 0.094 0.000 2.233 16 D HA 0.352 4.992 4.640 0.000 0.000 0.240 16 D C -1.235 175.161 176.300 0.159 0.000 1.074 16 D CA -0.676 53.386 54.000 0.104 0.000 0.838 16 D CB 0.463 41.293 40.800 0.051 0.000 1.124 16 D HN 0.260 nan 8.370 nan 0.000 0.475 17 F N 4.566 124.523 119.950 0.012 0.000 2.469 17 F HA 0.573 5.100 4.527 0.000 0.000 0.332 17 F C -1.746 174.042 175.800 -0.021 0.000 1.103 17 F CA -1.237 56.763 58.000 -0.000 0.000 0.979 17 F CB 1.287 40.311 39.000 0.040 0.000 1.137 17 F HN 0.256 nan 8.300 nan 0.000 0.463 18 L N 6.208 126.923 121.223 -0.848 0.000 2.415 18 L HA 0.720 5.061 4.340 0.000 0.000 0.268 18 L C -0.544 175.640 176.870 -1.143 0.000 0.984 18 L CA -0.503 53.866 54.840 -0.784 0.000 0.853 18 L CB 0.844 42.675 42.059 -0.380 0.000 1.215 18 L HN 0.793 nan 8.230 nan 0.000 0.419 19 A N 6.082 128.232 122.820 -1.117 0.000 2.561 19 A HA 0.438 4.758 4.320 0.000 0.000 0.234 19 A C -2.211 175.123 177.584 -0.416 0.000 1.055 19 A CA -0.486 51.168 52.037 -0.639 0.000 0.756 19 A CB -0.887 18.086 19.000 -0.045 0.000 0.986 19 A HN 0.627 nan 8.150 nan 0.000 0.505 20 P HA 0.226 nan 4.420 nan 0.000 0.271 20 P C -2.041 175.175 177.300 -0.139 0.000 1.226 20 P CA -1.149 61.813 63.100 -0.231 0.000 0.765 20 P CB 0.287 31.877 31.700 -0.184 0.000 0.835 21 P HA -0.151 nan 4.420 nan 0.000 0.218 21 P C 0.556 177.814 177.300 -0.070 0.000 1.148 21 P CA 1.395 64.444 63.100 -0.086 0.000 0.822 21 P CB 0.089 31.742 31.700 -0.079 0.000 0.784 22 D N -1.408 118.947 120.400 -0.074 0.000 2.347 22 D HA -0.007 4.633 4.640 0.000 0.000 0.215 22 D C 0.324 176.560 176.300 -0.106 0.000 0.976 22 D CA 0.404 54.362 54.000 -0.069 0.000 0.884 22 D CB -0.218 40.550 40.800 -0.054 0.000 0.915 22 D HN 0.022 nan 8.370 nan 0.000 0.526 23 V N 3.098 122.919 119.914 -0.155 0.000 2.488 23 V HA 0.142 4.262 4.120 0.000 0.000 0.277 23 V C -1.924 174.045 176.094 -0.209 0.000 1.046 23 V CA -1.110 60.988 62.300 -0.337 0.000 0.986 23 V CB 1.254 32.769 31.823 -0.512 0.000 0.989 23 V HN 0.011 nan 8.190 nan 0.000 0.475 24 P HA 0.191 nan 4.420 nan 0.000 0.231 24 P C -0.962 176.440 177.300 0.170 0.000 1.811 24 P CA -0.009 63.091 63.100 0.000 0.000 1.051 24 P CB -0.268 31.456 31.700 0.040 0.000 1.951 25 W N 2.600 123.865 121.300 -0.057 0.000 3.425 25 W HA 0.495 5.155 4.660 0.000 0.000 0.318 25 W C -1.386 175.170 176.519 0.062 0.000 1.201 25 W CA -0.147 57.239 57.345 0.069 0.000 1.212 25 W CB 1.586 31.154 29.460 0.179 0.000 1.355 25 W HN 0.092 nan 8.180 nan 0.000 0.515 26 T N 1.603 115.717 114.554 -0.733 0.000 2.901 26 T HA 0.829 5.179 4.350 0.000 0.000 0.293 26 T C -1.020 172.959 174.700 -1.201 0.000 1.084 26 T CA -0.774 60.786 62.100 -0.901 0.000 1.008 26 T CB 1.982 70.618 68.868 -0.387 0.000 1.170 26 T HN 0.534 nan 8.240 nan 0.000 0.509 27 T N -0.511 113.527 114.554 -0.861 0.000 2.864 27 T HA 0.345 4.695 4.350 0.000 0.000 0.299 27 T C -0.018 174.563 174.700 -0.198 0.000 1.166 27 T CA -0.424 61.396 62.100 -0.467 0.000 1.007 27 T CB 1.883 70.573 68.868 -0.296 0.000 1.219 27 T HN 0.734 nan 8.240 nan 0.000 0.506 28 D N 1.049 121.395 120.400 -0.091 0.000 2.417 28 D HA 0.143 4.783 4.640 0.000 0.000 0.225 28 D C 0.305 176.611 176.300 0.009 0.000 0.983 28 D CA 0.948 54.933 54.000 -0.025 0.000 0.949 28 D CB -0.104 40.703 40.800 0.011 0.000 0.879 28 D HN 0.701 nan 8.370 nan 0.000 0.520 29 A N -0.899 121.932 122.820 0.019 0.000 2.583 29 A HA 0.583 4.903 4.320 0.000 0.000 0.289 29 A C -1.156 176.483 177.584 0.091 0.000 1.151 29 A CA -0.770 51.304 52.037 0.061 0.000 0.695 29 A CB 1.620 20.672 19.000 0.087 0.000 1.290 29 A HN 0.050 nan 8.150 nan 0.000 0.419 30 D N -1.688 118.778 120.400 0.111 0.000 2.450 30 D HA 0.628 5.268 4.640 0.000 0.000 0.238 30 D C 0.948 177.348 176.300 0.166 0.000 1.020 30 D CA 1.067 55.157 54.000 0.150 0.000 1.010 30 D CB 1.724 42.590 40.800 0.112 0.000 1.342 30 D HN 1.523 nan 8.370 nan 0.000 0.530 31 G N 0.540 109.475 108.800 0.225 0.000 2.594 31 G HA2 -0.286 3.674 3.960 0.000 0.000 0.297 31 G HA3 -0.286 3.674 3.960 0.000 0.000 0.297 31 G C 1.134 176.119 174.900 0.141 0.000 1.273 31 G CA 0.861 46.085 45.100 0.206 0.000 0.974 31 G HN 0.878 nan 8.290 nan 0.000 0.552 32 G N 0.870 109.767 108.800 0.163 0.000 2.599 32 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 32 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 32 G C 0.206 175.236 174.900 0.216 0.000 1.193 32 G CA 2.460 47.664 45.100 0.174 0.000 0.778 32 G HN 0.728 nan 8.290 nan 0.000 0.589 33 P HA -0.002 nan 4.420 nan 0.000 0.218 33 P C 2.079 179.446 177.300 0.111 0.000 1.148 33 P CA 1.896 65.129 63.100 0.223 0.000 0.822 33 P CB -0.138 31.671 31.700 0.181 0.000 0.784 34 A N -0.557 122.267 122.820 0.006 0.000 1.897 34 A HA -0.147 4.173 4.320 0.000 0.000 0.215 34 A C 2.088 179.390 177.584 -0.471 0.000 1.181 34 A CA 1.239 53.219 52.037 -0.095 0.000 0.620 34 A CB -1.639 17.320 19.000 -0.069 0.000 0.821 34 A HN 0.151 nan 8.150 nan 0.000 0.443 35 L N 0.231 120.980 121.223 -0.789 0.000 2.012 35 L HA -0.144 4.196 4.340 0.000 0.000 0.210 35 L C 2.348 179.135 176.870 -0.139 0.000 1.073 35 L CA 2.116 56.555 54.840 -0.668 0.000 0.748 35 L CB -0.683 41.221 42.059 -0.259 0.000 0.891 35 L HN 0.157 nan 8.230 nan 0.000 0.431 36 V N -0.101 119.819 119.914 0.010 0.000 2.295 36 V HA -0.311 3.809 4.120 0.000 0.000 0.246 36 V C 2.604 178.773 176.094 0.125 0.000 1.049 36 V CA 2.034 64.418 62.300 0.140 0.000 1.024 36 V CB -0.749 31.216 31.823 0.237 0.000 0.648 36 V HN 0.637 nan 8.190 nan 0.000 0.447 37 E N -0.196 120.067 120.200 0.106 0.000 2.058 37 E HA -0.287 4.063 4.350 0.000 0.000 0.194 37 E C 2.142 178.606 176.600 -0.226 0.000 0.997 37 E CA 1.810 58.209 56.400 -0.001 0.000 0.801 37 E CB -0.275 29.476 29.700 0.084 0.000 0.746 37 E HN 0.539 nan 8.360 nan 0.000 0.450 38 F N 1.259 120.976 119.950 -0.387 0.000 2.091 38 F HA -0.252 4.275 4.527 0.000 0.000 0.299 38 F C 2.104 177.762 175.800 -0.236 0.000 1.103 38 F CA 2.005 59.679 58.000 -0.543 0.000 1.228 38 F CB -0.560 38.214 39.000 -0.377 0.000 0.984 38 F HN 0.118 nan 8.300 nan 0.000 0.477 39 A N 0.293 123.053 122.820 -0.100 0.000 1.902 39 A HA -0.053 4.267 4.320 0.000 0.000 0.217 39 A C 2.498 179.999 177.584 -0.137 0.000 1.181 39 A CA 1.697 53.647 52.037 -0.145 0.000 0.623 39 A CB -1.840 17.108 19.000 -0.088 0.000 0.818 39 A HN 0.540 nan 8.150 nan 0.000 0.443 40 G N -0.603 108.183 108.800 -0.023 0.000 2.418 40 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 40 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 40 G C 1.773 176.683 174.900 0.017 0.000 1.158 40 G CA 0.910 46.074 45.100 0.107 0.000 0.771 40 G HN 0.565 nan 8.290 nan 0.000 0.545 41 R N 0.419 120.749 120.500 -0.284 0.000 2.115 41 R HA 0.090 4.431 4.340 0.000 0.000 0.230 41 R C 2.992 178.753 176.300 -0.899 0.000 1.111 41 R CA 0.875 56.621 56.100 -0.590 0.000 0.976 41 R CB -0.322 29.444 30.300 -0.890 0.000 0.870 41 R HN 0.346 nan 8.270 nan 0.000 0.445 42 A N 0.721 123.062 122.820 -0.797 0.000 1.978 42 A HA -0.197 4.123 4.320 0.000 0.000 0.220 42 A C 2.296 179.665 177.584 -0.357 0.000 1.170 42 A CA 1.463 53.169 52.037 -0.552 0.000 0.636 42 A CB -0.741 18.013 19.000 -0.409 0.000 0.810 42 A HN 0.454 nan 8.150 nan 0.000 0.448 43 C N -2.618 116.499 119.300 -0.305 0.000 2.435 43 C HA -0.041 4.419 4.460 0.000 0.000 0.279 43 C C 2.156 176.862 174.990 -0.473 0.000 1.321 43 C CA 0.792 59.599 59.018 -0.351 0.000 1.752 43 C CB -1.570 25.934 27.740 -0.393 0.000 1.959 43 C HN 0.726 nan 8.230 nan 0.000 0.500 44 Y N -0.742 119.375 120.300 -0.305 0.000 2.458 44 Y HA 0.114 4.664 4.550 0.000 0.000 0.254 44 Y C 1.197 176.869 175.900 -0.380 0.000 1.120 44 Y CA 0.019 57.950 58.100 -0.282 0.000 1.282 44 Y CB -0.217 38.099 38.460 -0.240 0.000 1.109 44 Y HN 0.164 nan 8.280 nan 0.000 0.526 45 Q N 0.643 120.164 119.800 -0.464 0.000 2.434 45 Q HA -0.196 4.144 4.340 0.000 0.000 0.299 45 Q C -0.054 175.434 176.000 -0.854 0.000 1.286 45 Q CA 1.161 56.536 55.803 -0.713 0.000 0.872 45 Q CB -2.200 26.416 28.738 -0.204 0.000 1.193 45 Q HN 0.481 nan 8.270 nan 0.000 0.466 46 S N -2.166 113.013 115.700 -0.869 0.000 2.567 46 S HA 0.442 4.912 4.470 0.000 0.000 0.262 46 S C 0.450 174.767 174.600 -0.473 0.000 1.237 46 S CA -0.877 57.031 58.200 -0.487 0.000 1.093 46 S CB -0.132 62.916 63.200 -0.252 0.000 1.095 46 S HN 0.398 nan 8.310 nan 0.000 0.489 47 W N 2.312 123.618 121.300 0.009 0.000 2.812 47 W HA 0.153 4.813 4.660 0.000 0.000 0.263 47 W C 1.402 178.030 176.519 0.181 0.000 1.284 47 W CA -0.139 57.257 57.345 0.086 0.000 1.430 47 W CB -0.188 29.347 29.460 0.125 0.000 1.088 47 W HN 0.696 nan 8.180 nan 0.000 0.623 48 S N 1.487 117.348 115.700 0.268 0.000 2.617 48 S HA 0.328 4.799 4.470 0.000 0.000 0.259 48 S C -0.024 174.661 174.600 0.142 0.000 1.301 48 S CA -0.374 57.938 58.200 0.186 0.000 0.984 48 S CB 0.924 64.195 63.200 0.119 0.000 0.954 48 S HN 0.151 nan 8.310 nan 0.000 0.572 49 K N 1.474 121.937 120.400 0.105 0.000 2.753 49 K HA 0.306 4.626 4.320 0.000 0.000 0.185 49 K C -1.963 174.664 176.600 0.045 0.000 1.071 49 K CA -1.364 54.972 56.287 0.083 0.000 0.999 49 K CB 1.278 33.832 32.500 0.091 0.000 1.244 49 K HN 0.518 nan 8.250 nan 0.000 0.594 50 P HA -0.099 nan 4.420 nan 0.000 0.217 50 P C -0.093 177.204 177.300 -0.004 0.000 1.154 50 P CA 0.742 63.846 63.100 0.007 0.000 0.841 50 P CB 0.180 31.875 31.700 -0.007 0.000 0.790 51 N N 0.798 119.488 118.700 -0.016 0.000 2.437 51 N HA 0.116 4.856 4.740 0.000 0.000 0.243 51 N C -1.848 173.653 175.510 -0.015 0.000 1.041 51 N CA -2.267 50.763 53.050 -0.033 0.000 0.940 51 N CB 0.941 39.380 38.487 -0.080 0.000 1.133 51 N HN -0.179 nan 8.380 nan 0.000 0.506 52 P HA -0.170 nan 4.420 nan 0.000 0.217 52 P C 1.164 178.466 177.300 0.003 0.000 1.148 52 P CA 1.935 65.036 63.100 0.001 0.000 0.828 52 P CB 0.256 31.955 31.700 -0.002 0.000 0.783 53 K N -0.452 119.940 120.400 -0.014 0.000 2.025 53 K HA -0.094 4.226 4.320 0.000 0.000 0.207 53 K C 1.841 178.441 176.600 0.001 0.000 1.049 53 K CA 2.143 58.421 56.287 -0.014 0.000 0.933 53 K CB -2.142 30.334 32.500 -0.040 0.000 0.714 53 K HN 0.435 nan 8.250 nan 0.000 0.438 54 T N -2.949 111.599 114.554 -0.011 0.000 3.206 54 T HA 0.565 4.915 4.350 0.000 0.000 0.253 54 T C 1.642 176.426 174.700 0.140 0.000 1.042 54 T CA 0.505 62.639 62.100 0.057 0.000 0.931 54 T CB 0.462 69.314 68.868 -0.027 0.000 1.029 54 T HN 0.346 nan 8.240 nan 0.000 0.564 55 A N 1.629 124.501 122.820 0.085 0.000 2.178 55 A HA 0.317 4.637 4.320 0.000 0.000 0.211 55 A C 1.494 179.126 177.584 0.080 0.000 1.157 55 A CA 0.448 52.535 52.037 0.082 0.000 0.780 55 A CB -0.433 18.595 19.000 0.046 0.000 0.828 55 A HN 0.675 nan 8.150 nan 0.000 0.476 56 T N -3.918 110.690 114.554 0.089 0.000 2.943 56 T HA 0.335 4.686 4.350 0.000 0.000 0.284 56 T C 0.720 175.504 174.700 0.140 0.000 1.015 56 T CA -0.071 62.080 62.100 0.086 0.000 1.042 56 T CB 1.253 70.160 68.868 0.065 0.000 1.055 56 T HN 0.143 nan 8.240 nan 0.000 0.500 57 N N 1.207 119.984 118.700 0.128 0.000 2.069 57 N HA -0.141 4.599 4.740 0.000 0.000 0.191 57 N C 2.145 177.765 175.510 0.184 0.000 1.031 57 N CA 2.035 55.189 53.050 0.174 0.000 0.852 57 N CB -0.664 37.906 38.487 0.139 0.000 1.018 57 N HN 0.800 nan 8.380 nan 0.000 0.423 58 A N -0.490 122.407 122.820 0.128 0.000 1.933 58 A HA 0.013 4.333 4.320 0.000 0.000 0.218 58 A C 2.300 179.947 177.584 0.106 0.000 1.175 58 A CA 1.808 53.909 52.037 0.107 0.000 0.628 58 A CB -1.403 17.644 19.000 0.078 0.000 0.814 58 A HN 0.485 nan 8.150 nan 0.000 0.444 59 G N -1.926 106.941 108.800 0.112 0.000 2.402 59 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 59 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 59 G C 1.549 176.518 174.900 0.114 0.000 1.162 59 G CA 1.168 46.323 45.100 0.092 0.000 0.777 59 G HN 0.551 nan 8.290 nan 0.000 0.539 60 Y N 1.089 121.427 120.300 0.064 0.000 2.145 60 Y HA -0.038 4.512 4.550 0.000 0.000 0.286 60 Y C 2.632 178.582 175.900 0.083 0.000 1.145 60 Y CA 1.390 59.536 58.100 0.078 0.000 1.148 60 Y CB -0.126 38.395 38.460 0.102 0.000 0.981 60 Y HN 0.088 nan 8.280 nan 0.000 0.507 61 L N -0.572 120.765 121.223 0.189 0.000 2.056 61 L HA -0.218 4.122 4.340 0.000 0.000 0.207 61 L C 2.956 179.818 176.870 -0.013 0.000 1.078 61 L CA 1.452 56.350 54.840 0.096 0.000 0.749 61 L CB -1.069 41.067 42.059 0.128 0.000 0.901 61 L HN 0.201 nan 8.230 nan 0.000 0.433 62 R N -0.524 119.982 120.500 0.009 0.000 2.105 62 R HA -0.242 4.098 4.340 0.000 0.000 0.239 62 R C 2.071 178.339 176.300 -0.054 0.000 1.135 62 R CA 1.998 58.090 56.100 -0.014 0.000 0.967 62 R CB -2.000 28.309 30.300 0.016 0.000 0.861 62 R HN 0.559 nan 8.270 nan 0.000 0.442 63 H N -0.344 118.621 119.070 -0.175 0.000 2.326 63 H HA 0.147 4.703 4.556 0.000 0.000 0.301 63 H C 0.949 176.096 175.328 -0.302 0.000 1.081 63 H CA 0.914 56.819 56.048 -0.239 0.000 1.334 63 H CB -0.161 29.425 29.762 -0.293 0.000 1.385 63 H HN 0.412 nan 8.280 nan 0.000 0.504 67 V N 0.695 120.352 119.914 -0.429 0.000 3.649 67 V HA 0.407 4.527 4.120 0.000 0.000 0.275 67 V C 1.260 177.158 176.094 -0.327 0.000 1.281 67 V CA 1.666 63.749 62.300 -0.362 0.000 1.143 67 V CB -0.060 31.491 31.823 -0.453 0.000 0.892 67 V HN 0.546 nan 8.190 nan 0.000 0.441 68 G N -0.480 108.014 108.800 -0.510 0.000 2.160 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 68 G C 0.165 174.711 174.900 -0.589 0.000 1.022 68 G CA 0.630 45.357 45.100 -0.623 0.000 0.741 68 G HN 1.412 nan 8.290 nan 0.000 0.508 69 H N -0.991 117.724 119.070 -0.592 0.000 2.768 69 H HA 0.639 5.196 4.556 0.000 0.000 0.228 69 H C 1.296 176.465 175.328 -0.266 0.000 1.812 69 H CA 0.105 55.968 56.048 -0.307 0.000 1.273 69 H CB -0.608 29.039 29.762 -0.192 0.000 1.631 69 H HN 0.467 nan 8.280 nan 0.000 0.526 70 F N 0.674 120.609 119.950 -0.026 0.000 2.407 70 F HA -0.161 4.366 4.527 0.000 0.000 0.299 70 F C 2.729 178.517 175.800 -0.020 0.000 1.097 70 F CA 1.322 59.312 58.000 -0.016 0.000 1.422 70 F CB 0.288 39.279 39.000 -0.014 0.000 1.067 70 F HN 0.618 nan 8.300 nan 0.000 0.539 71 S N 0.283 116.046 115.700 0.105 0.000 2.423 71 S HA -0.155 4.315 4.470 0.000 0.000 0.231 71 S C 2.134 176.722 174.600 -0.021 0.000 1.014 71 S CA 1.049 59.256 58.200 0.013 0.000 0.965 71 S CB -1.288 61.901 63.200 -0.019 0.000 0.785 71 S HN 0.325 nan 8.310 nan 0.000 0.495 72 V N 0.409 120.353 119.914 0.049 0.000 2.594 72 V HA -0.006 4.114 4.120 0.000 0.000 0.253 72 V C 2.157 178.347 176.094 0.159 0.000 1.069 72 V CA 1.524 63.908 62.300 0.141 0.000 1.082 72 V CB -1.196 30.718 31.823 0.153 0.000 0.680 72 V HN 0.540 nan 8.190 nan 0.000 0.469 73 L N 0.148 121.451 121.223 0.133 0.000 2.362 73 L HA -0.038 4.302 4.340 0.000 0.000 0.219 73 L C 2.656 179.576 176.870 0.084 0.000 1.134 73 L CA 1.401 56.361 54.840 0.199 0.000 0.807 73 L CB -0.746 41.470 42.059 0.263 0.000 0.927 73 L HN 0.403 nan 8.230 nan 0.000 0.447 74 E N -0.839 119.319 120.200 -0.071 0.000 2.347 74 E HA -0.154 4.196 4.350 0.000 0.000 0.196 74 E C 1.752 178.221 176.600 -0.218 0.000 1.008 74 E CA 0.390 56.682 56.400 -0.180 0.000 0.852 74 E CB 0.010 29.548 29.700 -0.270 0.000 0.783 74 E HN 0.591 nan 8.360 nan 0.000 0.505 75 H N 0.130 119.174 119.070 -0.042 0.000 2.462 75 H HA 0.127 4.683 4.556 0.000 0.000 0.292 75 H C 0.713 175.973 175.328 -0.114 0.000 1.049 75 H CA 0.839 56.861 56.048 -0.044 0.000 1.334 75 H CB 0.148 29.917 29.762 0.012 0.000 1.404 75 H HN 0.046 nan 8.280 nan 0.000 0.544 76 A N 0.793 123.503 122.820 -0.183 0.000 2.312 76 A HA 0.533 4.853 4.320 0.000 0.000 0.326 76 A C -0.075 177.232 177.584 -0.462 0.000 1.172 76 A CA -0.326 51.463 52.037 -0.414 0.000 0.821 76 A CB 1.156 19.669 19.000 -0.812 0.000 1.166 76 A HN 0.148 nan 8.150 nan 0.000 0.493 77 S N -0.204 115.375 115.700 -0.203 0.000 2.599 77 S HA 0.752 5.223 4.470 0.000 0.000 0.294 77 S C -0.935 173.727 174.600 0.104 0.000 1.094 77 S CA -0.493 57.707 58.200 0.000 0.000 0.931 77 S CB 1.884 65.099 63.200 0.026 0.000 1.093 77 S HN 0.727 nan 8.310 nan 0.000 0.488 78 V N 1.675 121.752 119.914 0.272 0.000 2.760 78 V HA 0.617 4.737 4.120 0.000 0.000 0.309 78 V C -0.757 175.436 176.094 0.165 0.000 1.077 78 V CA -0.615 61.751 62.300 0.109 0.000 0.910 78 V CB 2.319 34.102 31.823 -0.067 0.000 1.008 78 V HN 0.870 nan 8.190 nan 0.000 0.424 79 S N 3.642 119.287 115.700 -0.092 0.000 2.482 79 S HA 0.820 5.290 4.470 0.000 0.000 0.303 79 S C -1.040 173.395 174.600 -0.275 0.000 1.091 79 S CA -0.371 57.826 58.200 -0.004 0.000 1.057 79 S CB 1.251 64.478 63.200 0.045 0.000 1.031 79 S HN 0.453 nan 8.310 nan 0.000 0.485 80 F N 1.576 121.650 119.950 0.207 0.000 2.522 80 F HA 0.466 4.993 4.527 0.000 0.000 0.324 80 F C -0.530 175.395 175.800 0.209 0.000 1.077 80 F CA -0.964 57.120 58.000 0.140 0.000 0.944 80 F CB 1.178 40.218 39.000 0.067 0.000 1.175 80 F HN 0.538 nan 8.300 nan 0.000 0.468 81 Y N 3.957 124.407 120.300 0.250 0.000 2.342 81 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 81 Y C -0.960 175.025 175.900 0.142 0.000 0.965 81 Y CA -1.520 56.676 58.100 0.160 0.000 1.159 81 Y CB 0.542 39.063 38.460 0.102 0.000 1.157 81 Y HN 0.389 nan 8.280 nan 0.000 0.486 82 I N 6.580 126.997 120.570 -0.256 0.000 2.378 82 I HA 0.439 4.609 4.170 0.000 0.000 0.291 82 I C -0.125 175.731 176.117 -0.435 0.000 0.992 82 I CA -0.579 60.561 61.300 -0.266 0.000 1.154 82 I CB 1.893 39.832 38.000 -0.102 0.000 1.315 82 I HN 0.672 nan 8.210 nan 0.000 0.448 83 T N 0.703 115.051 114.554 -0.343 0.000 2.907 83 T HA 0.675 5.025 4.350 0.000 0.000 0.290 83 T C 0.592 175.208 174.700 -0.140 0.000 1.066 83 T CA -0.244 61.700 62.100 -0.259 0.000 1.012 83 T CB 1.777 70.497 68.868 -0.246 0.000 1.184 83 T HN 1.063 nan 8.240 nan 0.000 0.522 84 G N 0.415 109.157 108.800 -0.097 0.000 2.246 84 G HA2 -0.175 3.785 3.960 0.000 0.000 0.273 84 G HA3 -0.175 3.785 3.960 0.000 0.000 0.273 84 G C -0.213 174.651 174.900 -0.060 0.000 1.055 84 G CA 0.295 45.356 45.100 -0.066 0.000 0.851 84 G HN 1.124 nan 8.290 nan 0.000 0.500 85 I N 1.016 121.548 120.570 -0.063 0.000 2.509 85 I HA 0.625 4.795 4.170 0.000 0.000 0.293 85 I C 0.813 176.907 176.117 -0.038 0.000 1.020 85 I CA -0.454 60.817 61.300 -0.048 0.000 1.088 85 I CB 1.670 39.637 38.000 -0.054 0.000 1.267 85 I HN 0.362 nan 8.210 nan 0.000 0.430 86 S N 6.842 122.527 115.700 -0.026 0.000 2.632 86 S HA 0.362 4.832 4.470 0.000 0.000 0.267 86 S C 1.136 175.729 174.600 -0.012 0.000 1.276 86 S CA -0.554 57.635 58.200 -0.019 0.000 0.998 86 S CB 1.563 64.755 63.200 -0.014 0.000 0.953 86 S HN 0.728 nan 8.310 nan 0.000 0.547 87 R N 0.858 121.354 120.500 -0.007 0.000 2.096 87 R HA -0.081 4.260 4.340 0.000 0.000 0.235 87 R C 2.650 178.974 176.300 0.040 0.000 1.127 87 R CA 1.660 57.765 56.100 0.008 0.000 0.968 87 R CB -1.105 29.202 30.300 0.011 0.000 0.861 87 R HN 0.935 nan 8.270 nan 0.000 0.440 88 S N -0.319 115.399 115.700 0.029 0.000 2.383 88 S HA -0.161 4.309 4.470 0.000 0.000 0.227 88 S C 2.393 177.018 174.600 0.043 0.000 1.026 88 S CA 1.148 59.367 58.200 0.033 0.000 0.981 88 S CB -0.795 62.404 63.200 -0.002 0.000 0.818 88 S HN 0.417 nan 8.310 nan 0.000 0.472 89 C N 2.892 122.207 119.300 0.026 0.000 2.432 89 C HA -0.064 4.396 4.460 0.000 0.000 0.277 89 C C 3.313 178.322 174.990 0.031 0.000 1.249 89 C CA 1.799 60.834 59.018 0.029 0.000 1.725 89 C CB -1.710 26.039 27.740 0.015 0.000 2.028 89 C HN 0.831 nan 8.230 nan 0.000 0.477 90 T N -2.892 111.662 114.554 0.000 0.000 2.833 90 T HA -0.260 4.090 4.350 0.000 0.000 0.269 90 T C 1.647 176.315 174.700 -0.054 0.000 1.054 90 T CA 2.096 64.161 62.100 -0.057 0.000 1.135 90 T CB -1.013 67.799 68.868 -0.093 0.000 0.869 90 T HN 0.825 nan 8.240 nan 0.000 0.466 91 H N 1.172 120.198 119.070 -0.073 0.000 2.387 91 H HA -0.015 4.541 4.556 0.000 0.000 0.299 91 H C 2.345 177.639 175.328 -0.057 0.000 1.090 91 H CA 1.671 57.678 56.048 -0.068 0.000 1.332 91 H CB 0.084 29.819 29.762 -0.045 0.000 1.386 91 H HN 0.558 nan 8.280 nan 0.000 0.516 92 E N -0.126 120.159 120.200 0.141 0.000 2.076 92 E HA -0.119 4.231 4.350 0.000 0.000 0.190 92 E C 2.169 178.835 176.600 0.109 0.000 0.979 92 E CA 0.722 57.183 56.400 0.102 0.000 0.807 92 E CB 0.009 29.762 29.700 0.088 0.000 0.761 92 E HN 0.330 nan 8.360 nan 0.000 0.454 93 L N 2.053 123.333 121.223 0.096 0.000 2.012 93 L HA -0.158 4.182 4.340 0.000 0.000 0.210 93 L C 2.226 179.112 176.870 0.027 0.000 1.073 93 L CA 1.645 56.560 54.840 0.124 0.000 0.748 93 L CB -0.469 41.575 42.059 -0.025 0.000 0.891 93 L HN 0.221 nan 8.230 nan 0.000 0.431 94 I N -3.594 116.835 120.570 -0.235 0.000 3.334 94 I HA -0.053 4.117 4.170 0.000 0.000 0.282 94 I C 1.806 177.875 176.117 -0.080 0.000 1.313 94 I CA 0.433 61.471 61.300 -0.436 0.000 1.396 94 I CB -0.554 37.048 38.000 -0.663 0.000 1.054 94 I HN 0.135 nan 8.210 nan 0.000 0.495 95 R N 0.942 121.424 120.500 -0.031 0.000 2.237 95 R HA 0.018 4.358 4.340 0.000 0.000 0.219 95 R C 0.259 176.531 176.300 -0.046 0.000 1.080 95 R CA 0.518 56.589 56.100 -0.047 0.000 0.995 95 R CB -0.852 29.394 30.300 -0.090 0.000 0.875 95 R HN 0.561 nan 8.270 nan 0.000 0.462 96 H N 0.931 120.135 119.070 0.224 0.000 2.934 96 H HA 0.155 4.711 4.556 0.000 0.000 0.273 96 H C 0.864 176.416 175.328 0.373 0.000 1.121 96 H CA 0.084 56.346 56.048 0.358 0.000 1.451 96 H CB 0.733 30.772 29.762 0.462 0.000 1.469 96 H HN -0.048 nan 8.280 nan 0.000 0.476 97 R N 1.552 122.201 120.500 0.249 0.000 2.276 97 R HA 0.009 4.350 4.340 0.000 0.000 0.196 97 R C 0.391 176.602 176.300 -0.148 0.000 0.961 97 R CA 0.345 56.469 56.100 0.040 0.000 1.024 97 R CB 0.277 30.512 30.300 -0.109 0.000 0.940 97 R HN 0.585 nan 8.270 nan 0.000 0.480 98 H N -0.757 118.342 119.070 0.048 0.000 2.605 98 H HA 0.175 4.731 4.556 0.000 0.000 0.308 98 H C -0.819 174.187 175.328 -0.538 0.000 1.080 98 H CA -0.166 55.753 56.048 -0.215 0.000 1.119 98 H CB 0.047 29.652 29.762 -0.262 0.000 1.479 98 H HN -0.055 nan 8.280 nan 0.000 0.537 99 F N -0.770 119.052 119.950 -0.213 0.000 2.598 99 F HA 0.492 5.019 4.527 0.000 0.000 0.327 99 F C 0.369 175.792 175.800 -0.628 0.000 1.057 99 F CA -0.979 56.711 58.000 -0.516 0.000 0.957 99 F CB 1.836 40.365 39.000 -0.785 0.000 1.278 99 F HN -0.183 nan 8.300 nan 0.000 0.484 100 S N 0.276 115.718 115.700 -0.431 0.000 2.503 100 S HA 0.667 5.137 4.470 0.000 0.000 0.301 100 S C -1.606 172.718 174.600 -0.461 0.000 1.087 100 S CA -0.643 57.344 58.200 -0.354 0.000 1.042 100 S CB 0.962 64.084 63.200 -0.129 0.000 1.043 100 S HN 0.406 nan 8.310 nan 0.000 0.489 101 Y N 0.275 120.610 120.300 0.057 0.000 2.499 101 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 101 Y C 0.203 176.131 175.900 0.047 0.000 0.987 101 Y CA -0.865 57.264 58.100 0.047 0.000 1.044 101 Y CB 2.113 40.584 38.460 0.018 0.000 1.245 101 Y HN 0.498 nan 8.280 nan 0.000 0.461 102 S N 2.178 118.012 115.700 0.224 0.000 2.672 102 S HA 0.372 4.842 4.470 0.000 0.000 0.291 102 S C -1.330 173.361 174.600 0.151 0.000 1.145 102 S CA -0.863 57.429 58.200 0.153 0.000 1.013 102 S CB 1.562 64.830 63.200 0.114 0.000 1.017 102 S HN 0.629 nan 8.310 nan 0.000 0.487 103 Q N 2.483 122.347 119.800 0.106 0.000 2.375 103 Q HA 0.561 4.901 4.340 0.000 0.000 0.271 103 Q C -1.081 174.955 176.000 0.060 0.000 1.074 103 Q CA -1.044 54.805 55.803 0.077 0.000 0.808 103 Q CB 1.274 30.026 28.738 0.022 0.000 1.327 103 Q HN 0.580 nan 8.270 nan 0.000 0.441 104 L N 2.690 123.950 121.223 0.063 0.000 2.640 104 L HA 0.033 4.373 4.340 0.000 0.000 0.280 104 L C -0.518 176.368 176.870 0.026 0.000 1.229 104 L CA 1.210 56.080 54.840 0.049 0.000 0.919 104 L CB 0.749 42.834 42.059 0.043 0.000 1.168 104 L HN 0.597 nan 8.230 nan 0.000 0.496 105 S N 4.099 119.815 115.700 0.027 0.000 2.430 105 S HA 0.251 4.721 4.470 0.000 0.000 0.289 105 S C 0.776 175.390 174.600 0.023 0.000 1.143 105 S CA -0.463 57.749 58.200 0.020 0.000 1.067 105 S CB 0.735 63.948 63.200 0.022 0.000 0.964 105 S HN 0.835 nan 8.310 nan 0.000 0.485 106 Q N 3.392 123.205 119.800 0.021 0.000 2.369 106 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 106 Q C 1.728 177.766 176.000 0.062 0.000 0.963 106 Q CA 0.731 56.556 55.803 0.036 0.000 0.894 106 Q CB 0.081 28.839 28.738 0.033 0.000 0.965 106 Q HN 0.677 nan 8.270 nan 0.000 0.475 107 R N -1.330 119.195 120.500 0.042 0.000 2.235 107 R HA -0.138 4.202 4.340 0.000 0.000 0.213 107 R C 1.863 178.187 176.300 0.041 0.000 1.059 107 R CA 1.561 57.683 56.100 0.037 0.000 0.997 107 R CB 0.006 30.314 30.300 0.013 0.000 0.884 107 R HN 0.439 nan 8.270 nan 0.000 0.462 108 Y N -0.525 119.801 120.300 0.044 0.000 2.701 108 Y HA 0.290 4.840 4.550 0.000 0.000 0.275 108 Y C 1.030 176.962 175.900 0.053 0.000 1.133 108 Y CA -0.615 57.510 58.100 0.041 0.000 1.241 108 Y CB 0.301 38.778 38.460 0.029 0.000 1.389 108 Y HN -0.196 nan 8.280 nan 0.000 0.486 109 V N 4.193 124.136 119.914 0.049 0.000 2.686 109 V HA 0.253 4.373 4.120 0.000 0.000 0.295 109 V C -2.275 173.851 176.094 0.054 0.000 1.055 109 V CA -2.195 60.130 62.300 0.042 0.000 1.050 109 V CB 1.296 33.135 31.823 0.026 0.000 0.984 109 V HN 0.465 nan 8.190 nan 0.000 0.482 110 P HA 0.088 nan 4.420 nan 0.000 0.265 110 P C -0.095 177.183 177.300 -0.037 0.000 1.193 110 P CA 0.067 63.200 63.100 0.056 0.000 0.765 110 P CB 0.809 32.537 31.700 0.047 0.000 0.823 111 E N 2.149 122.255 120.200 -0.157 0.000 2.481 111 E HA 0.005 4.355 4.350 0.000 0.000 0.198 111 E C 1.919 178.359 176.600 -0.266 0.000 1.027 111 E CA 0.181 56.343 56.400 -0.395 0.000 0.900 111 E CB -0.224 28.843 29.700 -1.056 0.000 0.993 111 E HN 0.510 nan 8.360 nan 0.000 0.482 112 K N 1.261 121.604 120.400 -0.094 0.000 2.097 112 K HA -0.116 4.204 4.320 0.000 0.000 0.206 112 K C 1.381 177.962 176.600 -0.032 0.000 1.049 112 K CA 1.565 57.839 56.287 -0.021 0.000 0.933 112 K CB -0.359 32.165 32.500 0.040 0.000 0.717 112 K HN -0.009 nan 8.250 nan 0.000 0.442 113 D N -0.301 120.077 120.400 -0.036 0.000 2.395 113 D HA 0.065 4.705 4.640 0.000 0.000 0.213 113 D C 0.110 176.386 176.300 -0.040 0.000 1.110 113 D CA 0.153 54.138 54.000 -0.026 0.000 0.835 113 D CB 0.281 41.075 40.800 -0.010 0.000 0.965 113 D HN 0.414 nan 8.370 nan 0.000 0.505 114 S N 1.125 116.783 115.700 -0.070 0.000 2.552 114 S HA 0.060 4.530 4.470 0.000 0.000 0.289 114 S C 0.571 175.137 174.600 -0.056 0.000 1.304 114 S CA -0.251 57.905 58.200 -0.074 0.000 1.063 114 S CB 0.878 64.006 63.200 -0.121 0.000 0.848 114 S HN 0.053 nan 8.310 nan 0.000 0.499 115 R N 1.827 122.301 120.500 -0.043 0.000 2.549 115 R HA 0.641 4.981 4.340 0.000 0.000 0.267 115 R C -0.129 176.148 176.300 -0.038 0.000 1.045 115 R CA -0.905 55.175 56.100 -0.035 0.000 1.115 115 R CB 0.891 31.176 30.300 -0.026 0.000 1.121 115 R HN 0.626 nan 8.270 nan 0.000 0.543 116 V N -1.932 117.962 119.914 -0.033 0.000 2.919 116 V HA 0.600 4.720 4.120 0.000 0.000 0.316 116 V C -0.248 175.829 176.094 -0.027 0.000 1.077 116 V CA -0.985 61.295 62.300 -0.032 0.000 0.977 116 V CB 2.019 33.823 31.823 -0.032 0.000 1.039 116 V HN 0.380 nan 8.190 nan 0.000 0.441 117 V N 2.952 122.850 119.914 -0.027 0.000 2.370 117 V HA 0.377 4.497 4.120 0.000 0.000 0.283 117 V C 0.111 176.193 176.094 -0.021 0.000 1.023 117 V CA -0.542 61.743 62.300 -0.024 0.000 0.857 117 V CB 1.542 33.349 31.823 -0.026 0.000 0.985 117 V HN 0.774 nan 8.190 nan 0.000 0.443 118 V N 7.845 127.748 119.914 -0.018 0.000 2.470 118 V HA 0.193 4.313 4.120 0.000 0.000 0.276 118 V C -1.989 174.096 176.094 -0.015 0.000 1.040 118 V CA -1.466 60.825 62.300 -0.015 0.000 1.008 118 V CB 0.784 32.601 31.823 -0.011 0.000 0.990 118 V HN 0.762 nan 8.190 nan 0.000 0.477 119 P HA 0.128 nan 4.420 nan 0.000 0.264 119 P C -1.994 175.298 177.300 -0.013 0.000 1.193 119 P CA -0.968 62.124 63.100 -0.013 0.000 0.763 119 P CB 0.087 31.780 31.700 -0.012 0.000 0.810 120 P HA -0.133 nan 4.420 nan 0.000 0.217 120 P C 0.936 178.228 177.300 -0.013 0.000 1.148 120 P CA 1.396 64.487 63.100 -0.016 0.000 0.828 120 P CB -0.103 31.585 31.700 -0.019 0.000 0.783 124 D N 0.989 121.388 120.400 -0.002 0.000 2.340 124 D HA -0.037 4.603 4.640 0.000 0.000 0.220 124 D C 0.125 176.425 176.300 0.001 0.000 1.039 124 D CA 0.412 54.411 54.000 -0.002 0.000 0.866 124 D CB 0.229 41.027 40.800 -0.004 0.000 0.913 124 D HN -0.062 nan 8.370 nan 0.000 0.523 125 D N 0.486 120.889 120.400 0.004 0.000 2.464 125 D HA 0.375 5.015 4.640 0.000 0.000 0.243 125 D C 0.915 177.225 176.300 0.017 0.000 1.104 125 D CA -0.539 53.465 54.000 0.008 0.000 0.883 125 D CB 1.508 42.313 40.800 0.008 0.000 1.050 125 D HN -0.013 nan 8.370 nan 0.000 0.524 126 A N 3.537 126.367 122.820 0.016 0.000 1.978 126 A HA -0.208 4.112 4.320 0.000 0.000 0.220 126 A C 1.778 179.392 177.584 0.051 0.000 1.170 126 A CA 1.592 53.645 52.037 0.027 0.000 0.636 126 A CB -0.141 18.865 19.000 0.010 0.000 0.810 126 A HN 0.574 nan 8.150 nan 0.000 0.448 127 D N -0.176 120.247 120.400 0.038 0.000 2.097 127 D HA -0.105 4.536 4.640 0.000 0.000 0.197 127 D C 1.842 178.194 176.300 0.085 0.000 0.984 127 D CA 1.242 55.278 54.000 0.059 0.000 0.826 127 D CB -0.186 40.633 40.800 0.031 0.000 0.973 127 D HN 0.424 nan 8.370 nan 0.000 0.460 128 L N -0.105 121.148 121.223 0.050 0.000 2.056 128 L HA -0.060 4.280 4.340 0.000 0.000 0.207 128 L C 2.754 179.644 176.870 0.034 0.000 1.078 128 L CA 0.930 55.791 54.840 0.034 0.000 0.749 128 L CB -0.376 41.694 42.059 0.017 0.000 0.901 128 L HN 0.017 nan 8.230 nan 0.000 0.433 129 R N -0.906 119.618 120.500 0.040 0.000 2.105 129 R HA -0.232 4.108 4.340 0.000 0.000 0.239 129 R C 2.270 178.596 176.300 0.044 0.000 1.135 129 R CA 1.738 57.858 56.100 0.033 0.000 0.967 129 R CB -0.636 29.685 30.300 0.035 0.000 0.861 129 R HN 0.417 nan 8.270 nan 0.000 0.442 130 H N 0.936 120.003 119.070 -0.005 0.000 2.326 130 H HA -0.011 4.545 4.556 0.000 0.000 0.301 130 H C 1.929 177.255 175.328 -0.003 0.000 1.081 130 H CA 1.695 57.740 56.048 -0.004 0.000 1.334 130 H CB -0.154 29.607 29.762 -0.003 0.000 1.385 130 H HN 0.054 nan 8.280 nan 0.000 0.504 131 I N -0.269 120.271 120.570 -0.050 0.000 2.264 131 I HA -0.242 3.928 4.170 0.000 0.000 0.248 131 I C 2.267 178.318 176.117 -0.109 0.000 1.111 131 I CA 1.012 62.259 61.300 -0.087 0.000 1.382 131 I CB -0.219 37.781 38.000 -0.001 0.000 1.060 131 I HN 0.295 nan 8.210 nan 0.000 0.418 132 L N 0.515 121.693 121.223 -0.075 0.000 2.023 132 L HA -0.176 4.164 4.340 0.000 0.000 0.205 132 L C 2.766 179.586 176.870 -0.084 0.000 1.073 132 L CA 2.499 57.302 54.840 -0.061 0.000 0.745 132 L CB -0.932 41.106 42.059 -0.034 0.000 0.900 132 L HN 0.397 nan 8.230 nan 0.000 0.435 133 T N -3.745 110.749 114.554 -0.100 0.000 2.867 133 T HA -0.125 4.225 4.350 0.000 0.000 0.268 133 T C 1.766 176.388 174.700 -0.129 0.000 1.057 133 T CA 1.053 63.097 62.100 -0.094 0.000 1.136 133 T CB -0.474 68.355 68.868 -0.065 0.000 0.874 133 T HN 0.312 nan 8.240 nan 0.000 0.466 134 E N 1.829 121.890 120.200 -0.231 0.000 2.051 134 E HA -0.004 4.346 4.350 0.000 0.000 0.192 134 E C 2.692 179.224 176.600 -0.114 0.000 0.991 134 E CA 1.382 57.655 56.400 -0.212 0.000 0.799 134 E CB -0.766 28.730 29.700 -0.341 0.000 0.748 134 E HN 0.661 nan 8.360 nan 0.000 0.449 135 A N 1.396 124.154 122.820 -0.102 0.000 1.940 135 A HA -0.124 4.196 4.320 0.000 0.000 0.219 135 A C 2.387 179.945 177.584 -0.043 0.000 1.176 135 A CA 2.135 54.137 52.037 -0.058 0.000 0.631 135 A CB -0.505 18.466 19.000 -0.049 0.000 0.814 135 A HN 0.269 nan 8.150 nan 0.000 0.446 136 A N -0.190 122.600 122.820 -0.051 0.000 1.930 136 A HA -0.128 4.192 4.320 0.000 0.000 0.217 136 A C 1.771 179.334 177.584 -0.034 0.000 1.175 136 A CA 1.695 53.708 52.037 -0.040 0.000 0.627 136 A CB -0.487 18.486 19.000 -0.045 0.000 0.815 136 A HN 0.443 nan 8.150 nan 0.000 0.443 137 D N 0.305 120.682 120.400 -0.039 0.000 2.117 137 D HA -0.083 4.557 4.640 0.000 0.000 0.197 137 D C 2.242 178.536 176.300 -0.011 0.000 0.987 137 D CA 1.538 55.523 54.000 -0.025 0.000 0.829 137 D CB -0.415 40.368 40.800 -0.029 0.000 0.961 137 D HN 0.415 nan 8.370 nan 0.000 0.460 138 A N 1.159 123.969 122.820 -0.015 0.000 1.877 138 A HA -0.069 4.251 4.320 0.000 0.000 0.216 138 A C 2.350 179.943 177.584 0.014 0.000 1.186 138 A CA 2.388 54.424 52.037 -0.002 0.000 0.620 138 A CB -0.824 18.171 19.000 -0.009 0.000 0.822 138 A HN 0.237 nan 8.150 nan 0.000 0.443 139 A N -0.475 122.351 122.820 0.010 0.000 1.883 139 A HA -0.208 4.112 4.320 0.000 0.000 0.217 139 A C 2.263 179.881 177.584 0.056 0.000 1.186 139 A CA 1.900 53.955 52.037 0.030 0.000 0.624 139 A CB -0.518 18.490 19.000 0.014 0.000 0.822 139 A HN 0.540 nan 8.150 nan 0.000 0.444 140 R N -0.633 119.883 120.500 0.026 0.000 2.096 140 R HA -0.101 4.240 4.340 0.000 0.000 0.235 140 R C 2.343 178.702 176.300 0.097 0.000 1.127 140 R CA 1.335 57.456 56.100 0.034 0.000 0.968 140 R CB -0.373 29.917 30.300 -0.017 0.000 0.861 140 R HN 0.491 nan 8.270 nan 0.000 0.440 141 A N -0.190 122.669 122.820 0.064 0.000 1.877 141 A HA -0.148 4.172 4.320 0.000 0.000 0.216 141 A C 2.133 179.763 177.584 0.077 0.000 1.186 141 A CA 2.047 54.122 52.037 0.063 0.000 0.620 141 A CB -0.953 18.069 19.000 0.036 0.000 0.822 141 A HN 0.424 nan 8.150 nan 0.000 0.443 142 T N -1.319 113.279 114.554 0.073 0.000 2.665 142 T HA -0.247 4.103 4.350 0.000 0.000 0.268 142 T C 1.772 176.529 174.700 0.095 0.000 1.035 142 T CA 1.804 63.944 62.100 0.068 0.000 1.151 142 T CB -0.571 68.332 68.868 0.058 0.000 0.862 142 T HN 0.577 nan 8.240 nan 0.000 0.438 143 Y N 1.985 122.290 120.300 0.007 0.000 2.114 143 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 143 Y C 2.666 178.574 175.900 0.013 0.000 1.165 143 Y CA 1.730 59.837 58.100 0.012 0.000 1.148 143 Y CB -0.427 38.039 38.460 0.011 0.000 0.972 143 Y HN 0.119 nan 8.280 nan 0.000 0.504 144 S N -0.125 115.694 115.700 0.199 0.000 2.383 144 S HA -0.193 4.277 4.470 0.000 0.000 0.227 144 S C 1.849 176.446 174.600 -0.006 0.000 1.026 144 S CA 1.190 59.450 58.200 0.099 0.000 0.981 144 S CB -0.337 62.943 63.200 0.133 0.000 0.818 144 S HN 0.584 nan 8.310 nan 0.000 0.472 145 E N 1.113 121.315 120.200 0.004 0.000 2.023 145 E HA -0.163 4.187 4.350 0.000 0.000 0.196 145 E C 1.979 178.546 176.600 -0.054 0.000 1.003 145 E CA 1.184 57.573 56.400 -0.017 0.000 0.809 145 E CB -0.192 29.507 29.700 -0.002 0.000 0.755 145 E HN 0.397 nan 8.360 nan 0.000 0.449 146 L N 0.432 121.607 121.223 -0.079 0.000 2.012 146 L HA -0.221 4.119 4.340 0.000 0.000 0.210 146 L C 2.729 179.513 176.870 -0.144 0.000 1.073 146 L CA 0.650 55.426 54.840 -0.106 0.000 0.748 146 L CB -0.496 41.497 42.059 -0.110 0.000 0.891 146 L HN 0.279 nan 8.230 nan 0.000 0.431 147 L N 0.229 121.309 121.223 -0.238 0.000 2.012 147 L HA -0.198 4.142 4.340 0.000 0.000 0.210 147 L C 2.682 179.489 176.870 -0.106 0.000 1.073 147 L CA 2.077 56.778 54.840 -0.231 0.000 0.748 147 L CB -0.776 41.068 42.059 -0.357 0.000 0.891 147 L HN 0.175 nan 8.230 nan 0.000 0.431 148 A N -0.418 122.355 122.820 -0.080 0.000 1.873 148 A HA -0.299 4.021 4.320 0.000 0.000 0.218 148 A C 2.321 179.871 177.584 -0.058 0.000 1.193 148 A CA 2.423 54.432 52.037 -0.047 0.000 0.629 148 A CB -0.644 18.337 19.000 -0.032 0.000 0.826 148 A HN 0.553 nan 8.150 nan 0.000 0.447 149 K N -0.562 119.795 120.400 -0.071 0.000 2.057 149 K HA -0.035 4.285 4.320 0.000 0.000 0.207 149 K C 1.908 178.429 176.600 -0.132 0.000 1.049 149 K CA 1.411 57.645 56.287 -0.090 0.000 0.931 149 K CB -0.399 32.050 32.500 -0.083 0.000 0.714 149 K HN 0.460 nan 8.250 nan 0.000 0.440 150 L N 1.159 122.308 121.223 -0.124 0.000 2.093 150 L HA -0.177 4.163 4.340 0.000 0.000 0.208 150 L C 2.286 179.092 176.870 -0.107 0.000 1.085 150 L CA 1.263 56.007 54.840 -0.159 0.000 0.755 150 L CB -0.343 41.723 42.059 0.011 0.000 0.904 150 L HN 0.212 nan 8.230 nan 0.000 0.435 151 E N 0.132 120.321 120.200 -0.017 0.000 2.070 151 E HA -0.284 4.066 4.350 0.000 0.000 0.197 151 E C 2.283 178.873 176.600 -0.016 0.000 1.004 151 E CA 1.384 57.800 56.400 0.027 0.000 0.805 151 E CB -0.216 29.492 29.700 0.013 0.000 0.744 151 E HN 0.527 nan 8.360 nan 0.000 0.451 152 A N 1.189 123.969 122.820 -0.067 0.000 1.972 152 A HA -0.208 4.112 4.320 0.000 0.000 0.219 152 A C 2.016 179.520 177.584 -0.135 0.000 1.169 152 A CA 1.397 53.388 52.037 -0.077 0.000 0.635 152 A CB -0.292 18.664 19.000 -0.074 0.000 0.810 152 A HN 0.045 nan 8.150 nan 0.000 0.446 153 K N -1.339 118.897 120.400 -0.273 0.000 2.155 153 K HA -0.018 4.302 4.320 0.000 0.000 0.203 153 K C 0.256 176.591 176.600 -0.441 0.000 1.052 153 K CA 1.073 57.087 56.287 -0.455 0.000 0.948 153 K CB -0.144 31.902 32.500 -0.757 0.000 0.728 153 K HN 0.533 nan 8.250 nan 0.000 0.448 154 F N -0.323 119.618 119.950 -0.016 0.000 2.750 154 F HA 0.274 4.801 4.527 0.000 0.000 0.297 154 F C 1.422 177.217 175.800 -0.010 0.000 1.138 154 F CA -0.531 57.462 58.000 -0.012 0.000 1.346 154 F CB 0.571 39.563 39.000 -0.014 0.000 0.965 154 F HN 0.007 nan 8.300 nan 0.000 0.514 155 A N -0.138 122.735 122.820 0.090 0.000 2.015 155 A HA -0.162 4.158 4.320 0.000 0.000 0.219 155 A C 1.891 179.509 177.584 0.057 0.000 1.163 155 A CA 1.441 53.513 52.037 0.059 0.000 0.646 155 A CB -0.413 18.599 19.000 0.019 0.000 0.806 155 A HN 0.219 nan 8.150 nan 0.000 0.448 156 D N 0.267 120.704 120.400 0.061 0.000 2.280 156 D HA -0.117 4.523 4.640 0.000 0.000 0.206 156 D C 0.652 176.985 176.300 0.054 0.000 0.988 156 D CA 0.975 55.006 54.000 0.053 0.000 0.886 156 D CB -0.072 40.765 40.800 0.061 0.000 0.914 156 D HN 0.583 nan 8.370 nan 0.000 0.473 157 Q N 0.057 119.899 119.800 0.070 0.000 2.314 157 Q HA 0.167 4.507 4.340 0.000 0.000 0.259 157 Q C -1.580 174.440 176.000 0.034 0.000 0.951 157 Q CA -1.590 54.243 55.803 0.050 0.000 0.909 157 Q CB 1.998 30.767 28.738 0.052 0.000 1.236 157 Q HN 0.088 nan 8.270 nan 0.000 0.444 158 P HA -0.159 nan 4.420 nan 0.000 0.217 158 P C 0.055 177.364 177.300 0.014 0.000 1.151 158 P CA 0.901 64.012 63.100 0.017 0.000 0.828 158 P CB 0.276 31.984 31.700 0.013 0.000 0.788 159 N N -0.147 118.559 118.700 0.010 0.000 2.452 159 N HA 0.226 4.966 4.740 0.000 0.000 0.266 159 N C 1.268 176.782 175.510 0.008 0.000 1.175 159 N CA 0.123 53.176 53.050 0.005 0.000 0.945 159 N CB 0.606 39.091 38.487 -0.002 0.000 1.063 159 N HN -0.086 nan 8.380 nan 0.000 0.472 160 A N 4.123 126.949 122.820 0.009 0.000 1.930 160 A HA -0.082 4.238 4.320 0.000 0.000 0.217 160 A C 1.837 179.427 177.584 0.010 0.000 1.175 160 A CA 1.077 53.122 52.037 0.013 0.000 0.627 160 A CB -0.534 18.474 19.000 0.014 0.000 0.815 160 A HN 0.808 nan 8.150 nan 0.000 0.443 161 I N -0.458 120.114 120.570 0.004 0.000 2.439 161 I HA -0.169 4.001 4.170 0.000 0.000 0.251 161 I C 2.284 178.395 176.117 -0.011 0.000 1.139 161 I CA 0.638 61.938 61.300 0.001 0.000 1.438 161 I CB -0.260 37.740 38.000 0.000 0.000 1.085 161 I HN 0.259 nan 8.210 nan 0.000 0.427 162 L N 0.941 122.153 121.223 -0.018 0.000 2.023 162 L HA -0.150 4.190 4.340 0.000 0.000 0.205 162 L C 2.846 179.680 176.870 -0.059 0.000 1.073 162 L CA 1.499 56.314 54.840 -0.042 0.000 0.745 162 L CB -0.629 41.405 42.059 -0.042 0.000 0.900 162 L HN 0.333 nan 8.230 nan 0.000 0.435 163 R N 1.129 121.613 120.500 -0.026 0.000 2.189 163 R HA -0.148 4.192 4.340 0.000 0.000 0.223 163 R C 2.227 178.538 176.300 0.018 0.000 1.092 163 R CA 1.168 57.267 56.100 -0.002 0.000 0.989 163 R CB -0.402 29.932 30.300 0.057 0.000 0.876 163 R HN 0.436 nan 8.270 nan 0.000 0.457 164 R N 0.918 121.424 120.500 0.011 0.000 2.093 164 R HA 0.062 4.402 4.340 0.000 0.000 0.224 164 R C 1.620 177.924 176.300 0.006 0.000 1.101 164 R CA 0.793 56.907 56.100 0.023 0.000 0.979 164 R CB -0.242 30.075 30.300 0.028 0.000 0.877 164 R HN 0.137 nan 8.270 nan 0.000 0.441 165 K N 1.056 121.442 120.400 -0.023 0.000 2.026 165 K HA -0.140 4.180 4.320 0.000 0.000 0.208 165 K C 2.289 178.839 176.600 -0.084 0.000 1.048 165 K CA 1.963 58.227 56.287 -0.038 0.000 0.929 165 K CB -0.063 32.408 32.500 -0.048 0.000 0.713 165 K HN 0.349 nan 8.250 nan 0.000 0.439 166 Q N -0.172 119.520 119.800 -0.181 0.000 2.135 166 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 166 Q C 2.043 177.904 176.000 -0.232 0.000 0.981 166 Q CA 1.537 57.100 55.803 -0.400 0.000 0.856 166 Q CB -0.087 28.127 28.738 -0.872 0.000 0.902 166 Q HN 0.324 nan 8.270 nan 0.000 0.425 167 A N 1.090 123.915 122.820 0.009 0.000 1.855 167 A HA -0.097 4.223 4.320 0.000 0.000 0.213 167 A C 1.982 179.588 177.584 0.037 0.000 1.195 167 A CA 0.805 52.946 52.037 0.173 0.000 0.610 167 A CB -0.257 18.854 19.000 0.185 0.000 0.837 167 A HN 0.155 nan 8.150 nan 0.000 0.444 168 R N 0.193 120.704 120.500 0.019 0.000 2.120 168 R HA -0.181 4.159 4.340 0.000 0.000 0.234 168 R C 2.517 178.856 176.300 0.065 0.000 1.123 168 R CA 1.548 57.673 56.100 0.040 0.000 0.975 168 R CB -0.422 29.948 30.300 0.116 0.000 0.866 168 R HN 0.900 nan 8.270 nan 0.000 0.446 169 Q N 0.351 120.169 119.800 0.030 0.000 2.167 169 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 169 Q C 1.885 177.906 176.000 0.035 0.000 0.970 169 Q CA 1.537 57.356 55.803 0.027 0.000 0.855 169 Q CB -0.099 28.631 28.738 -0.014 0.000 0.911 169 Q HN 0.264 nan 8.270 nan 0.000 0.438 170 A N 1.431 124.270 122.820 0.033 0.000 1.898 170 A HA 0.211 4.531 4.320 0.000 0.000 0.214 170 A C 2.425 180.024 177.584 0.026 0.000 1.183 170 A CA 1.139 53.204 52.037 0.047 0.000 0.622 170 A CB -0.820 18.238 19.000 0.097 0.000 0.824 170 A HN 0.525 nan 8.150 nan 0.000 0.444 171 A N 1.056 123.853 122.820 -0.037 0.000 1.940 171 A HA -0.215 4.105 4.320 0.000 0.000 0.219 171 A C 2.209 179.843 177.584 0.083 0.000 1.176 171 A CA 1.828 53.770 52.037 -0.158 0.000 0.631 171 A CB -0.656 17.963 19.000 -0.635 0.000 0.814 171 A HN 0.688 nan 8.150 nan 0.000 0.446 172 R N -0.027 120.608 120.500 0.225 0.000 2.226 172 R HA -0.109 4.231 4.340 0.000 0.000 0.246 172 R C 1.894 178.294 176.300 0.166 0.000 1.161 172 R CA 1.557 57.827 56.100 0.284 0.000 0.997 172 R CB -0.771 29.634 30.300 0.175 0.000 0.870 172 R HN 0.344 nan 8.270 nan 0.000 0.465 173 A N 1.814 124.702 122.820 0.113 0.000 2.032 173 A HA -0.066 4.254 4.320 0.000 0.000 0.221 173 A C 1.522 179.150 177.584 0.074 0.000 1.165 173 A CA 1.472 53.554 52.037 0.075 0.000 0.645 173 A CB -0.656 18.376 19.000 0.054 0.000 0.807 173 A HN 0.378 nan 8.150 nan 0.000 0.453 177 N N -0.333 118.365 118.700 -0.003 0.000 2.192 177 N HA -0.134 4.606 4.740 0.000 0.000 0.188 177 N C 1.459 176.965 175.510 -0.008 0.000 1.013 177 N CA 1.443 54.492 53.050 -0.002 0.000 0.863 177 N CB -0.122 38.361 38.487 -0.008 0.000 0.990 177 N HN 0.517 nan 8.380 nan 0.000 0.430 178 A N 0.445 123.256 122.820 -0.015 0.000 2.235 178 A HA 0.036 4.356 4.320 0.000 0.000 0.208 178 A C 0.692 178.261 177.584 -0.025 0.000 1.172 178 A CA 0.291 52.317 52.037 -0.019 0.000 0.786 178 A CB -0.249 18.738 19.000 -0.021 0.000 0.804 178 A HN 0.102 nan 8.150 nan 0.000 0.479 179 T N 1.852 116.389 114.554 -0.027 0.000 2.905 179 T HA 0.045 4.395 4.350 0.000 0.000 0.299 179 T C 0.231 174.910 174.700 -0.035 0.000 1.024 179 T CA 0.092 62.169 62.100 -0.037 0.000 1.151 179 T CB 0.312 69.153 68.868 -0.044 0.000 0.987 179 T HN 0.547 nan 8.240 nan 0.000 0.535 180 E N 1.625 121.801 120.200 -0.039 0.000 2.413 180 E HA 0.119 4.470 4.350 0.000 0.000 0.263 180 E C 0.099 176.676 176.600 -0.037 0.000 1.015 180 E CA 0.178 56.555 56.400 -0.038 0.000 0.916 180 E CB 0.614 30.291 29.700 -0.038 0.000 0.947 180 E HN 0.626 nan 8.360 nan 0.000 0.440 181 T N 3.263 117.793 114.554 -0.039 0.000 2.864 181 T HA 0.621 4.971 4.350 0.000 0.000 0.289 181 T C -1.184 173.484 174.700 -0.052 0.000 1.082 181 T CA -0.702 61.377 62.100 -0.035 0.000 1.009 181 T CB 0.934 69.783 68.868 -0.031 0.000 1.234 181 T HN 0.498 nan 8.240 nan 0.000 0.526 182 R N 1.181 121.660 120.500 -0.035 0.000 2.651 182 R HA 0.769 5.109 4.340 0.000 0.000 0.278 182 R C -1.408 174.898 176.300 0.010 0.000 1.010 182 R CA -0.857 55.197 56.100 -0.076 0.000 0.896 182 R CB 2.223 32.513 30.300 -0.018 0.000 1.211 182 R HN 0.645 nan 8.270 nan 0.000 0.456 183 I N 1.419 121.981 120.570 -0.014 0.000 2.710 183 I HA 0.225 4.395 4.170 0.000 0.000 0.290 183 I C -1.384 174.868 176.117 0.224 0.000 1.318 183 I CA -0.929 60.440 61.300 0.115 0.000 1.045 183 I CB 2.312 40.350 38.000 0.063 0.000 1.307 183 I HN 0.324 nan 8.210 nan 0.000 0.424 184 V N 7.585 127.681 119.914 0.303 0.000 2.406 184 V HA 0.373 4.493 4.120 0.000 0.000 0.272 184 V C -0.257 175.997 176.094 0.266 0.000 1.043 184 V CA -0.388 62.098 62.300 0.309 0.000 0.915 184 V CB 1.334 33.304 31.823 0.244 0.000 0.988 184 V HN 0.415 nan 8.190 nan 0.000 0.466 185 V N 4.466 124.555 119.914 0.291 0.000 2.409 185 V HA 0.501 4.621 4.120 0.000 0.000 0.291 185 V C 0.152 176.426 176.094 0.299 0.000 1.020 185 V CA -0.304 62.136 62.300 0.233 0.000 0.848 185 V CB 1.947 33.908 31.823 0.230 0.000 0.990 185 V HN 0.911 nan 8.190 nan 0.000 0.430 186 T N 3.473 118.108 114.554 0.136 0.000 2.807 186 T HA 0.809 5.159 4.350 0.000 0.000 0.279 186 T C 0.174 174.934 174.700 0.101 0.000 0.993 186 T CA -0.460 61.755 62.100 0.192 0.000 0.970 186 T CB 1.765 70.682 68.868 0.082 0.000 0.950 186 T HN 1.045 nan 8.240 nan 0.000 0.441 187 G N 2.134 111.022 108.800 0.147 0.000 2.704 187 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 187 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 187 G C -0.917 173.975 174.900 -0.014 0.000 1.421 187 G CA -1.085 43.813 45.100 -0.337 0.000 0.870 187 G HN 0.758 nan 8.290 nan 0.000 0.492 188 N N -0.893 117.726 118.700 -0.136 0.000 2.381 188 N HA 0.198 4.938 4.740 0.000 0.000 0.254 188 N C 0.737 176.442 175.510 0.324 0.000 1.264 188 N CA -0.525 52.549 53.050 0.040 0.000 0.942 188 N CB 0.633 39.067 38.487 -0.088 0.000 1.190 188 N HN 0.374 nan 8.380 nan 0.000 0.495 189 Y N -0.943 119.540 120.300 0.306 0.000 2.207 189 Y HA -0.074 4.476 4.550 0.000 0.000 0.287 189 Y C 2.533 178.609 175.900 0.293 0.000 1.156 189 Y CA 1.110 59.454 58.100 0.407 0.000 1.182 189 Y CB -0.649 37.946 38.460 0.225 0.000 0.979 189 Y HN 0.642 nan 8.280 nan 0.000 0.521 190 R N 0.131 120.807 120.500 0.292 0.000 2.075 190 R HA -0.120 4.220 4.340 0.000 0.000 0.232 190 R C 2.370 178.750 176.300 0.134 0.000 1.126 190 R CA 1.220 57.419 56.100 0.166 0.000 0.963 190 R CB -0.304 30.026 30.300 0.050 0.000 0.858 190 R HN 0.256 nan 8.270 nan 0.000 0.435 191 A N -0.045 122.760 122.820 -0.025 0.000 1.898 191 A HA -0.164 4.156 4.320 0.000 0.000 0.216 191 A C 1.875 179.525 177.584 0.110 0.000 1.181 191 A CA 1.156 53.041 52.037 -0.254 0.000 0.620 191 A CB -0.956 17.446 19.000 -0.996 0.000 0.819 191 A HN 0.578 nan 8.150 nan 0.000 0.442 192 W N -0.156 121.365 121.300 0.369 0.000 2.358 192 W HA -0.127 4.533 4.660 0.000 0.000 0.303 192 W C 2.664 179.514 176.519 0.551 0.000 1.208 192 W CA 1.308 59.023 57.345 0.617 0.000 1.274 192 W CB -0.112 29.715 29.460 0.612 0.000 1.138 192 W HN 0.249 nan 8.180 nan 0.000 0.515 193 R N -0.893 120.046 120.500 0.732 0.000 2.091 193 R HA -0.210 4.130 4.340 0.000 0.000 0.238 193 R C 2.177 178.744 176.300 0.444 0.000 1.136 193 R CA 1.696 58.136 56.100 0.567 0.000 0.959 193 R CB -1.087 29.479 30.300 0.445 0.000 0.856 193 R HN 0.358 nan 8.270 nan 0.000 0.437 194 H N 0.047 119.299 119.070 0.303 0.000 2.321 194 H HA -0.181 4.375 4.556 0.000 0.000 0.300 194 H C 1.962 177.449 175.328 0.264 0.000 1.087 194 H CA 1.931 58.127 56.048 0.248 0.000 1.319 194 H CB -0.103 29.782 29.762 0.205 0.000 1.379 194 H HN 0.153 nan 8.280 nan 0.000 0.501 195 F N 1.475 121.503 119.950 0.130 0.000 2.065 195 F HA -0.231 4.296 4.527 0.000 0.000 0.298 195 F C 2.451 178.201 175.800 -0.084 0.000 1.112 195 F CA 1.695 59.617 58.000 -0.131 0.000 1.212 195 F CB -0.772 38.186 39.000 -0.070 0.000 0.975 195 F HN 0.091 nan 8.300 nan 0.000 0.476 196 I N 0.392 120.900 120.570 -0.103 0.000 2.163 196 I HA -0.229 3.941 4.170 0.000 0.000 0.243 196 I C 2.001 177.955 176.117 -0.271 0.000 1.085 196 I CA 0.671 61.764 61.300 -0.345 0.000 1.347 196 I CB -1.259 36.469 38.000 -0.453 0.000 1.044 196 I HN 0.253 nan 8.210 nan 0.000 0.408 200 A N 2.298 124.953 122.820 -0.274 0.000 3.197 200 A HA 0.436 4.756 4.320 0.000 0.000 0.263 200 A C 0.362 177.887 177.584 -0.099 0.000 1.524 200 A CA 0.366 52.293 52.037 -0.182 0.000 1.176 200 A CB -0.374 18.509 19.000 -0.195 0.000 1.096 200 A HN 0.233 nan 8.150 nan 0.000 0.655 201 S N -1.193 114.453 115.700 -0.091 0.000 2.627 201 S HA 0.408 4.879 4.470 0.000 0.000 0.283 201 S C 0.528 175.057 174.600 -0.118 0.000 1.127 201 S CA 0.022 58.174 58.200 -0.080 0.000 0.863 201 S CB 1.086 64.271 63.200 -0.025 0.000 1.121 201 S HN 0.483 nan 8.310 nan 0.000 0.479 202 E N 0.080 120.151 120.200 -0.216 0.000 2.347 202 E HA -0.106 4.244 4.350 0.000 0.000 0.196 202 E C 0.930 177.406 176.600 -0.207 0.000 1.008 202 E CA 0.858 57.125 56.400 -0.221 0.000 0.852 202 E CB -0.490 29.064 29.700 -0.244 0.000 0.783 202 E HN 0.739 nan 8.360 nan 0.000 0.505 203 H N 1.168 120.227 119.070 -0.018 0.000 2.495 203 H HA 0.232 4.788 4.556 0.000 0.000 0.287 203 H C 0.807 176.123 175.328 -0.020 0.000 1.033 203 H CA 0.828 56.867 56.048 -0.015 0.000 1.307 203 H CB -0.126 29.630 29.762 -0.011 0.000 1.401 203 H HN 0.265 nan 8.280 nan 0.000 0.555 204 A N 1.397 124.251 122.820 0.056 0.000 2.316 204 A HA 0.074 4.394 4.320 0.000 0.000 0.284 204 A C 0.292 177.876 177.584 0.001 0.000 1.115 204 A CA -0.574 51.476 52.037 0.021 0.000 0.812 204 A CB 0.501 19.489 19.000 -0.021 0.000 1.064 204 A HN 0.154 nan 8.150 nan 0.000 0.489 205 D N 0.969 121.372 120.400 0.004 0.000 2.571 205 D HA -0.036 4.604 4.640 0.000 0.000 0.231 205 D C 1.650 177.940 176.300 -0.016 0.000 1.133 205 D CA 0.778 54.775 54.000 -0.004 0.000 0.862 205 D CB 0.899 41.700 40.800 0.001 0.000 1.179 205 D HN 0.461 nan 8.370 nan 0.000 0.474 206 V N 1.720 121.623 119.914 -0.018 0.000 2.626 206 V HA -0.151 3.969 4.120 0.000 0.000 0.252 206 V C 2.068 178.147 176.094 -0.025 0.000 1.067 206 V CA 1.770 64.055 62.300 -0.026 0.000 1.081 206 V CB -0.567 31.242 31.823 -0.024 0.000 0.686 206 V HN 0.643 nan 8.190 nan 0.000 0.468 207 E N 0.483 120.673 120.200 -0.017 0.000 2.028 207 E HA -0.200 4.150 4.350 0.000 0.000 0.191 207 E C 2.158 178.753 176.600 -0.007 0.000 0.988 207 E CA 1.869 58.261 56.400 -0.013 0.000 0.799 207 E CB -0.184 29.511 29.700 -0.008 0.000 0.755 207 E HN 0.672 nan 8.360 nan 0.000 0.447 208 I N 0.675 121.248 120.570 0.004 0.000 2.493 208 I HA -0.211 3.959 4.170 0.000 0.000 0.254 208 I C 2.653 178.748 176.117 -0.036 0.000 1.160 208 I CA 0.637 61.953 61.300 0.025 0.000 1.445 208 I CB -0.071 37.966 38.000 0.062 0.000 1.086 208 I HN 0.092 nan 8.210 nan 0.000 0.433 209 R N 0.858 121.322 120.500 -0.061 0.000 2.080 209 R HA -0.260 4.080 4.340 0.000 0.000 0.236 209 R C 2.532 178.779 176.300 -0.088 0.000 1.137 209 R CA 1.956 57.998 56.100 -0.096 0.000 0.943 209 R CB -0.377 29.878 30.300 -0.074 0.000 0.846 209 R HN 0.281 nan 8.270 nan 0.000 0.431 210 R N 0.390 120.854 120.500 -0.060 0.000 2.096 210 R HA -0.194 4.146 4.340 0.000 0.000 0.240 210 R C 2.401 178.665 176.300 -0.060 0.000 1.139 210 R CA 1.864 57.930 56.100 -0.057 0.000 0.952 210 R CB -0.463 29.810 30.300 -0.044 0.000 0.854 210 R HN 0.304 nan 8.270 nan 0.000 0.436 211 L N 0.545 121.748 121.223 -0.034 0.000 2.017 211 L HA -0.093 4.247 4.340 0.000 0.000 0.208 211 L C 2.282 179.158 176.870 0.010 0.000 1.073 211 L CA 2.269 57.104 54.840 -0.007 0.000 0.745 211 L CB -0.714 41.387 42.059 0.070 0.000 0.894 211 L HN 0.262 nan 8.230 nan 0.000 0.432 212 A N -0.176 122.636 122.820 -0.014 0.000 1.902 212 A HA -0.171 4.149 4.320 0.000 0.000 0.217 212 A C 2.200 179.702 177.584 -0.136 0.000 1.181 212 A CA 1.917 53.894 52.037 -0.101 0.000 0.623 212 A CB -0.805 17.907 19.000 -0.479 0.000 0.818 212 A HN 0.464 nan 8.150 nan 0.000 0.443 213 I N -0.105 120.381 120.570 -0.140 0.000 2.163 213 I HA -0.219 3.951 4.170 0.000 0.000 0.243 213 I C 2.485 178.514 176.117 -0.147 0.000 1.085 213 I CA 2.123 63.343 61.300 -0.134 0.000 1.347 213 I CB -1.250 36.691 38.000 -0.098 0.000 1.044 213 I HN 0.465 nan 8.210 nan 0.000 0.408 214 E N 0.748 120.858 120.200 -0.149 0.000 2.072 214 E HA -0.175 4.175 4.350 0.000 0.000 0.191 214 E C 2.399 178.820 176.600 -0.299 0.000 0.985 214 E CA 1.566 57.855 56.400 -0.185 0.000 0.801 214 E CB -0.254 29.346 29.700 -0.168 0.000 0.750 214 E HN 0.455 nan 8.360 nan 0.000 0.452 215 C N 0.147 119.227 119.300 -0.367 0.000 2.413 215 C HA -0.099 4.361 4.460 0.000 0.000 0.276 215 C C 2.605 177.319 174.990 -0.460 0.000 1.236 215 C CA 0.821 59.477 59.018 -0.604 0.000 1.735 215 C CB -1.249 26.188 27.740 -0.505 0.000 2.031 215 C HN 0.553 nan 8.230 nan 0.000 0.474 216 L N 1.492 122.516 121.223 -0.332 0.000 2.012 216 L HA -0.163 4.178 4.340 0.000 0.000 0.210 216 L C 2.631 179.324 176.870 -0.295 0.000 1.073 216 L CA 1.885 56.509 54.840 -0.360 0.000 0.748 216 L CB -0.708 41.185 42.059 -0.277 0.000 0.891 216 L HN 0.258 nan 8.230 nan 0.000 0.431 217 R N -1.004 119.372 120.500 -0.207 0.000 2.096 217 R HA -0.142 4.198 4.340 0.000 0.000 0.235 217 R C 2.282 178.504 176.300 -0.130 0.000 1.127 217 R CA 1.812 57.830 56.100 -0.136 0.000 0.968 217 R CB -0.343 29.897 30.300 -0.100 0.000 0.861 217 R HN 0.601 nan 8.270 nan 0.000 0.440 218 Q N 0.292 120.000 119.800 -0.153 0.000 2.123 218 Q HA -0.066 4.274 4.340 0.000 0.000 0.199 218 Q C 2.235 178.185 176.000 -0.083 0.000 0.966 218 Q CA 0.941 56.709 55.803 -0.059 0.000 0.845 218 Q CB 0.035 28.801 28.738 0.046 0.000 0.907 218 Q HN 0.345 nan 8.270 nan 0.000 0.439 219 L N 0.270 121.339 121.223 -0.257 0.000 2.083 219 L HA -0.155 4.185 4.340 0.000 0.000 0.209 219 L C 2.474 179.129 176.870 -0.359 0.000 1.083 219 L CA 1.002 55.552 54.840 -0.484 0.000 0.752 219 L CB -0.517 40.834 42.059 -1.180 0.000 0.899 219 L HN 0.177 nan 8.230 nan 0.000 0.433 220 A N -0.166 122.491 122.820 -0.271 0.000 2.019 220 A HA -0.118 4.202 4.320 0.000 0.000 0.219 220 A C 2.485 180.075 177.584 0.010 0.000 1.164 220 A CA 1.569 53.589 52.037 -0.028 0.000 0.644 220 A CB -0.553 18.450 19.000 0.005 0.000 0.805 220 A HN 0.405 nan 8.150 nan 0.000 0.449 221 A N -0.191 122.617 122.820 -0.021 0.000 1.929 221 A HA 0.078 4.398 4.320 0.000 0.000 0.216 221 A C 2.234 179.833 177.584 0.026 0.000 1.176 221 A CA 1.877 53.918 52.037 0.007 0.000 0.628 221 A CB -0.863 18.137 19.000 0.000 0.000 0.816 221 A HN 1.081 nan 8.150 nan 0.000 0.444 222 V N -4.469 115.457 119.914 0.021 0.000 2.725 222 V HA 0.546 4.667 4.120 0.000 0.000 0.247 222 V C 1.190 177.342 176.094 0.096 0.000 1.058 222 V CA 0.955 63.288 62.300 0.054 0.000 1.080 222 V CB -0.393 31.458 31.823 0.047 0.000 0.713 222 V HN 0.755 nan 8.190 nan 0.000 0.465 223 A N 0.404 123.282 122.820 0.097 0.000 3.317 223 A HA 0.708 5.028 4.320 0.000 0.000 0.307 223 A C -1.552 176.122 177.584 0.150 0.000 1.003 223 A CA -0.935 51.169 52.037 0.111 0.000 0.882 223 A CB 0.484 19.480 19.000 -0.006 0.000 1.136 223 A HN 0.337 nan 8.150 nan 0.000 0.488 224 P HA -0.239 nan 4.420 nan 0.000 0.215 224 P C 1.853 179.226 177.300 0.122 0.000 1.157 224 P CA 2.380 65.554 63.100 0.122 0.000 0.874 224 P CB 0.274 32.026 31.700 0.086 0.000 0.790 225 A N -0.827 122.045 122.820 0.086 0.000 2.024 225 A HA -0.149 4.171 4.320 0.000 0.000 0.220 225 A C 2.257 179.849 177.584 0.014 0.000 1.164 225 A CA 1.796 53.871 52.037 0.062 0.000 0.643 225 A CB -1.632 17.412 19.000 0.073 0.000 0.806 225 A HN 0.091 nan 8.150 nan 0.000 0.451 226 V N -2.294 117.586 119.914 -0.056 0.000 2.591 226 V HA -0.073 4.047 4.120 0.000 0.000 0.249 226 V C 1.547 177.381 176.094 -0.433 0.000 1.053 226 V CA 1.375 63.482 62.300 -0.320 0.000 1.068 226 V CB -0.728 30.679 31.823 -0.693 0.000 0.689 226 V HN 0.571 nan 8.190 nan 0.000 0.462 227 F N -0.397 119.590 119.950 0.063 0.000 2.661 227 F HA 0.511 5.039 4.527 0.000 0.000 0.306 227 F C 1.959 177.880 175.800 0.203 0.000 1.094 227 F CA 0.441 58.556 58.000 0.192 0.000 1.254 227 F CB -0.198 38.872 39.000 0.116 0.000 1.040 227 F HN 0.012 nan 8.300 nan 0.000 0.562 228 A N 0.545 123.497 122.820 0.221 0.000 2.015 228 A HA -0.179 4.141 4.320 0.000 0.000 0.219 228 A C 2.108 179.760 177.584 0.113 0.000 1.163 228 A CA 1.801 53.930 52.037 0.153 0.000 0.646 228 A CB -0.619 18.438 19.000 0.095 0.000 0.806 228 A HN 0.455 nan 8.150 nan 0.000 0.448 229 D N -0.859 119.578 120.400 0.061 0.000 2.310 229 D HA -0.113 4.527 4.640 0.000 0.000 0.212 229 D C 0.043 176.278 176.300 -0.108 0.000 0.965 229 D CA 0.253 54.221 54.000 -0.053 0.000 0.879 229 D CB -0.386 40.332 40.800 -0.136 0.000 0.921 229 D HN 0.395 nan 8.370 nan 0.000 0.510 230 F N 1.796 121.800 119.950 0.091 0.000 2.445 230 F HA 0.196 4.723 4.527 0.000 0.000 0.359 230 F C 1.044 176.879 175.800 0.057 0.000 1.101 230 F CA -0.272 57.779 58.000 0.084 0.000 1.177 230 F CB 0.814 39.889 39.000 0.125 0.000 1.110 230 F HN -0.281 nan 8.300 nan 0.000 0.522 231 E N 3.476 123.796 120.200 0.200 0.000 2.151 231 E HA 0.308 4.659 4.350 0.000 0.000 0.275 231 E C -0.852 175.816 176.600 0.113 0.000 0.936 231 E CA -0.626 55.846 56.400 0.120 0.000 0.777 231 E CB 2.444 32.183 29.700 0.064 0.000 1.108 231 E HN 0.221 nan 8.360 nan 0.000 0.401 232 V N 3.325 123.286 119.914 0.078 0.000 2.406 232 V HA 0.255 4.375 4.120 0.000 0.000 0.272 232 V C 0.520 176.629 176.094 0.025 0.000 1.043 232 V CA -0.250 62.076 62.300 0.043 0.000 0.915 232 V CB 0.970 32.806 31.823 0.022 0.000 0.988 232 V HN 0.760 nan 8.190 nan 0.000 0.466 233 T N 0.793 115.356 114.554 0.015 0.000 2.907 233 T HA 0.585 4.935 4.350 0.000 0.000 0.292 233 T C -0.333 174.363 174.700 -0.007 0.000 1.043 233 T CA -0.710 61.393 62.100 0.005 0.000 1.003 233 T CB 1.845 70.716 68.868 0.004 0.000 1.084 233 T HN 0.468 nan 8.240 nan 0.000 0.483 234 T N 3.013 117.562 114.554 -0.009 0.000 2.767 234 T HA 0.527 4.877 4.350 0.000 0.000 0.284 234 T C 0.366 175.057 174.700 -0.016 0.000 0.973 234 T CA -0.699 61.393 62.100 -0.014 0.000 0.996 234 T CB 0.488 69.349 68.868 -0.012 0.000 0.927 234 T HN 0.477 nan 8.240 nan 0.000 0.456 235 L N 1.687 122.897 121.223 -0.022 0.000 2.490 235 L HA 0.426 4.766 4.340 0.000 0.000 0.245 235 L C 2.111 178.970 176.870 -0.019 0.000 1.185 235 L CA -0.853 53.972 54.840 -0.023 0.000 0.813 235 L CB 0.071 42.111 42.059 -0.032 0.000 1.233 235 L HN 0.759 nan 8.230 nan 0.000 0.489 236 A N 0.707 123.516 122.820 -0.019 0.000 1.908 236 A HA -0.222 4.098 4.320 0.000 0.000 0.218 236 A C 1.581 179.156 177.584 -0.015 0.000 1.181 236 A CA 1.951 53.979 52.037 -0.015 0.000 0.627 236 A CB -0.740 18.251 19.000 -0.014 0.000 0.818 236 A HN 0.933 nan 8.150 nan 0.000 0.445 237 D N -1.908 118.482 120.400 -0.017 0.000 2.378 237 D HA 0.224 4.864 4.640 0.000 0.000 0.227 237 D C 1.227 177.517 176.300 -0.017 0.000 1.012 237 D CA 1.082 55.072 54.000 -0.016 0.000 0.905 237 D CB -0.755 40.034 40.800 -0.018 0.000 0.895 237 D HN 0.897 nan 8.370 nan 0.000 0.532 238 G N 0.123 108.912 108.800 -0.017 0.000 2.176 238 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 238 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 238 G C 0.559 175.446 174.900 -0.021 0.000 0.979 238 G CA 0.674 45.763 45.100 -0.017 0.000 0.641 238 G HN 0.816 nan 8.290 nan 0.000 0.530 239 T N -1.229 113.311 114.554 -0.025 0.000 2.813 239 T HA 0.588 4.939 4.350 0.000 0.000 0.297 239 T C -0.011 174.669 174.700 -0.032 0.000 1.036 239 T CA 0.167 62.249 62.100 -0.030 0.000 1.044 239 T CB 1.932 70.779 68.868 -0.034 0.000 0.993 239 T HN 0.395 nan 8.240 nan 0.000 0.535 240 E N 0.312 120.490 120.200 -0.037 0.000 2.183 240 E HA 0.629 4.979 4.350 0.000 0.000 0.271 240 E C -1.046 175.527 176.600 -0.044 0.000 0.919 240 E CA -0.982 55.396 56.400 -0.036 0.000 0.781 240 E CB 2.232 31.911 29.700 -0.036 0.000 1.140 240 E HN 0.404 nan 8.360 nan 0.000 0.402 241 V N 1.267 121.160 119.914 -0.035 0.000 2.960 241 V HA 0.773 4.893 4.120 0.000 0.000 0.315 241 V C -0.919 175.173 176.094 -0.004 0.000 1.087 241 V CA -0.674 61.606 62.300 -0.035 0.000 0.982 241 V CB 2.003 33.802 31.823 -0.041 0.000 1.039 241 V HN 0.790 nan 8.190 nan 0.000 0.437 242 A N 1.987 124.817 122.820 0.017 0.000 2.343 242 A HA 0.857 5.178 4.320 0.000 0.000 0.308 242 A C -0.404 177.302 177.584 0.204 0.000 1.092 242 A CA -0.459 51.641 52.037 0.106 0.000 0.751 242 A CB 1.510 20.555 19.000 0.075 0.000 1.203 242 A HN 0.751 nan 8.150 nan 0.000 0.452 243 T N 0.947 115.625 114.554 0.207 0.000 2.887 243 T HA 0.720 5.070 4.350 0.000 0.000 0.288 243 T C -0.286 174.444 174.700 0.050 0.000 1.021 243 T CA -0.616 61.573 62.100 0.148 0.000 1.000 243 T CB 1.665 70.567 68.868 0.056 0.000 1.034 243 T HN 0.875 nan 8.240 nan 0.000 0.467 244 S N 1.587 117.204 115.700 -0.138 0.000 2.547 244 S HA 0.511 4.981 4.470 0.000 0.000 0.281 244 S C -1.920 172.558 174.600 -0.204 0.000 1.118 244 S CA -1.721 56.261 58.200 -0.363 0.000 0.947 244 S CB 1.542 64.113 63.200 -1.048 0.000 1.053 244 S HN 0.468 nan 8.310 nan 0.000 0.482 245 P HA 0.028 nan 4.420 nan 0.000 0.225 245 P C 0.800 178.059 177.300 -0.068 0.000 1.148 245 P CA 0.745 63.798 63.100 -0.078 0.000 0.779 245 P CB 0.033 31.700 31.700 -0.055 0.000 0.780 246 L N -2.047 119.110 121.223 -0.110 0.000 2.628 246 L HA 0.379 4.719 4.340 0.000 0.000 0.229 246 L C 1.158 177.959 176.870 -0.114 0.000 1.137 246 L CA -0.253 54.562 54.840 -0.041 0.000 0.909 246 L CB -0.048 42.041 42.059 0.049 0.000 1.137 246 L HN -0.070 nan 8.230 nan 0.000 0.470 247 A N 0.000 122.741 122.820 -0.132 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 247 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486