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 2og2_1_A DATA FIRST_RESID 24 DATA SEQUENCE SDVEKVFSGF SKTRENLAVI DELLLFWNLA ETDRVLDELE EALLVSDFGP DATA SEQUENCE KITVRIVERL REDIMSGKLK SGSEIKDALK ESVLEMLAKX XXKTELQLGF DATA SEQUENCE RKPAVIMIVG VNGGGKTTSL GKLAHRLKNE GTKVLMAAGD TFRAAASDQL DATA SEQUENCE EIWAERTGCE IVVAEGDKAK AATVLSKAVK RGKEEGYDVV LCDTSGRLHT DATA SEQUENCE NYSLMEELIA CKKAVGKIVS GAPNEILLVL DGNTGLNMLP QAREFNEVVG DATA SEQUENCE ITGLILTKLD GSARGGCVVS VVEELGIPVK FIGVGEAVED LQPFDPEAFV DATA SEQUENCE NAIFS 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.626 174.600 0.044 0.000 1.055 24 S CA 0.000 58.212 58.200 0.020 0.000 1.107 24 S CB 0.000 63.213 63.200 0.022 0.000 0.593 25 D N 2.083 122.513 120.400 0.049 0.000 2.133 25 D HA -0.131 4.507 4.640 -0.003 0.000 0.192 25 D C 1.913 178.266 176.300 0.088 0.000 1.001 25 D CA 2.353 56.394 54.000 0.069 0.000 0.844 25 D CB -0.827 40.010 40.800 0.062 0.000 0.944 25 D HN 0.377 nan 8.370 nan 0.000 0.447 26 V N 0.799 120.758 119.914 0.075 0.000 2.332 26 V HA -0.155 3.963 4.120 -0.003 0.000 0.248 26 V C 1.866 178.057 176.094 0.162 0.000 1.055 26 V CA 2.104 64.468 62.300 0.107 0.000 1.038 26 V CB -0.385 31.474 31.823 0.060 0.000 0.651 26 V HN 0.122 nan 8.190 nan 0.000 0.450 27 E N -0.364 119.889 120.200 0.088 0.000 2.482 27 E HA -0.052 4.296 4.350 -0.003 0.000 0.196 27 E C 2.100 178.795 176.600 0.158 0.000 1.047 27 E CA 0.192 56.650 56.400 0.097 0.000 0.869 27 E CB -0.137 29.558 29.700 -0.008 0.000 0.836 27 E HN 0.567 nan 8.360 nan 0.000 0.520 28 K N 0.534 121.017 120.400 0.138 0.000 2.002 28 K HA -0.077 4.241 4.320 -0.003 0.000 0.209 28 K C 2.165 178.867 176.600 0.170 0.000 1.048 28 K CA 0.866 57.229 56.287 0.127 0.000 0.930 28 K CB -0.551 32.016 32.500 0.110 0.000 0.714 28 K HN 0.056 nan 8.250 nan 0.000 0.438 29 V N 0.618 120.674 119.914 0.237 0.000 2.515 29 V HA -0.175 3.943 4.120 -0.003 0.000 0.250 29 V C 2.154 178.442 176.094 0.323 0.000 1.058 29 V CA 1.272 63.758 62.300 0.311 0.000 1.064 29 V CB -0.643 31.391 31.823 0.351 0.000 0.675 29 V HN 0.046 nan 8.190 nan 0.000 0.461 30 F N 1.345 121.378 119.950 0.138 0.000 2.216 30 F HA -0.159 4.366 4.527 -0.003 0.000 0.300 30 F C 2.570 178.424 175.800 0.090 0.000 1.085 30 F CA 1.876 59.939 58.000 0.106 0.000 1.326 30 F CB -0.296 38.741 39.000 0.061 0.000 1.027 30 F HN 0.108 nan 8.300 nan 0.000 0.497 31 S N -0.737 115.096 115.700 0.221 0.000 2.406 31 S HA -0.014 4.454 4.470 -0.003 0.000 0.224 31 S C 2.453 177.066 174.600 0.021 0.000 1.030 31 S CA 0.784 59.050 58.200 0.109 0.000 0.958 31 S CB -1.005 62.243 63.200 0.081 0.000 0.811 31 S HN 0.451 nan 8.310 nan 0.000 0.489 32 G N 0.645 109.433 108.800 -0.019 0.000 2.475 32 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.220 32 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.220 32 G C 0.624 175.247 174.900 -0.462 0.000 1.125 32 G CA 0.722 45.667 45.100 -0.259 0.000 0.755 32 G HN 0.537 nan 8.290 nan 0.000 0.565 33 F N 0.612 120.564 119.950 0.004 0.000 2.735 33 F HA 0.202 4.727 4.527 -0.003 0.000 0.304 33 F C 2.221 177.968 175.800 -0.089 0.000 1.119 33 F CA -0.076 57.896 58.000 -0.047 0.000 1.280 33 F CB 0.478 39.426 39.000 -0.087 0.000 0.994 33 F HN 0.151 nan 8.300 nan 0.000 0.520 34 S N -0.088 115.649 115.700 0.061 0.000 2.374 34 S HA -0.301 4.167 4.470 -0.003 0.000 0.227 34 S C 2.207 176.824 174.600 0.028 0.000 1.037 34 S CA 1.669 59.893 58.200 0.041 0.000 1.024 34 S CB -0.190 63.039 63.200 0.049 0.000 0.861 34 S HN 0.263 nan 8.310 nan 0.000 0.456 35 K N 1.269 121.686 120.400 0.029 0.000 2.148 35 K HA 0.075 4.393 4.320 -0.003 0.000 0.204 35 K C 2.154 178.770 176.600 0.027 0.000 1.050 35 K CA 1.807 58.109 56.287 0.025 0.000 0.942 35 K CB -1.174 31.338 32.500 0.020 0.000 0.724 35 K HN 0.493 nan 8.250 nan 0.000 0.446 36 T N 0.094 114.675 114.554 0.046 0.000 2.821 36 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 36 T C 1.808 176.474 174.700 -0.057 0.000 1.046 36 T CA 1.386 63.495 62.100 0.016 0.000 1.139 36 T CB -0.170 68.725 68.868 0.045 0.000 0.871 36 T HN 0.294 nan 8.240 nan 0.000 0.454 37 R N 1.043 121.498 120.500 -0.075 0.000 2.075 37 R HA -0.097 4.241 4.340 -0.003 0.000 0.232 37 R C 2.251 178.528 176.300 -0.038 0.000 1.126 37 R CA 1.579 57.613 56.100 -0.110 0.000 0.963 37 R CB -0.083 30.143 30.300 -0.124 0.000 0.858 37 R HN 0.472 nan 8.270 nan 0.000 0.435 38 E N 0.075 120.271 120.200 -0.006 0.000 2.085 38 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 38 E C 1.784 178.394 176.600 0.017 0.000 0.994 38 E CA 1.382 57.791 56.400 0.014 0.000 0.801 38 E CB -0.079 29.634 29.700 0.022 0.000 0.743 38 E HN 0.383 nan 8.360 nan 0.000 0.453 39 N N 0.485 119.192 118.700 0.012 0.000 2.216 39 N HA -0.078 4.660 4.740 -0.003 0.000 0.183 39 N C 1.744 177.270 175.510 0.026 0.000 1.017 39 N CA 0.787 53.851 53.050 0.022 0.000 0.861 39 N CB -0.055 38.449 38.487 0.028 0.000 0.986 39 N HN 0.159 nan 8.380 nan 0.000 0.428 40 L N 0.460 121.687 121.223 0.006 0.000 2.395 40 L HA 0.107 4.445 4.340 -0.003 0.000 0.218 40 L C 2.066 178.973 176.870 0.061 0.000 1.130 40 L CA 0.126 54.980 54.840 0.023 0.000 0.826 40 L CB -0.286 41.731 42.059 -0.070 0.000 0.941 40 L HN 0.063 nan 8.230 nan 0.000 0.451 41 A N 0.264 123.110 122.820 0.043 0.000 2.131 41 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 41 A C 2.282 179.902 177.584 0.060 0.000 1.158 41 A CA 1.657 53.727 52.037 0.055 0.000 0.665 41 A CB -0.783 18.243 19.000 0.044 0.000 0.795 41 A HN 0.363 nan 8.150 nan 0.000 0.460 42 V N -2.062 117.887 119.914 0.058 0.000 2.759 42 V HA -0.178 3.940 4.120 -0.003 0.000 0.256 42 V C 1.991 178.126 176.094 0.069 0.000 1.080 42 V CA 1.748 64.085 62.300 0.062 0.000 1.101 42 V CB -0.895 30.960 31.823 0.053 0.000 0.698 42 V HN 0.527 nan 8.190 nan 0.000 0.477 43 I N 0.692 121.303 120.570 0.068 0.000 2.226 43 I HA -0.160 4.008 4.170 -0.003 0.000 0.245 43 I C 2.468 178.616 176.117 0.052 0.000 1.100 43 I CA 1.920 63.255 61.300 0.058 0.000 1.374 43 I CB -0.628 37.409 38.000 0.061 0.000 1.057 43 I HN 0.298 nan 8.210 nan 0.000 0.413 44 D N 0.674 121.105 120.400 0.053 0.000 2.117 44 D HA -0.231 4.408 4.640 -0.003 0.000 0.197 44 D C 1.992 178.324 176.300 0.054 0.000 0.987 44 D CA 1.309 55.332 54.000 0.039 0.000 0.829 44 D CB -0.188 40.635 40.800 0.038 0.000 0.961 44 D HN 0.449 nan 8.370 nan 0.000 0.460 45 E N 0.485 120.733 120.200 0.079 0.000 2.051 45 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 45 E C 2.406 179.126 176.600 0.201 0.000 0.991 45 E CA 0.466 56.938 56.400 0.120 0.000 0.799 45 E CB -0.096 29.680 29.700 0.128 0.000 0.748 45 E HN 0.169 nan 8.360 nan 0.000 0.449 46 L N 0.627 121.959 121.223 0.182 0.000 2.042 46 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 46 L C 2.519 179.536 176.870 0.246 0.000 1.076 46 L CA 0.981 55.956 54.840 0.225 0.000 0.749 46 L CB -0.300 41.840 42.059 0.135 0.000 0.893 46 L HN 0.272 nan 8.230 nan 0.000 0.432 47 L N -0.729 120.583 121.223 0.147 0.000 2.376 47 L HA -0.159 4.179 4.340 -0.003 0.000 0.219 47 L C 2.298 179.242 176.870 0.122 0.000 1.133 47 L CA 0.420 55.340 54.840 0.133 0.000 0.816 47 L CB -0.258 41.816 42.059 0.025 0.000 0.933 47 L HN 0.308 nan 8.230 nan 0.000 0.449 48 L N -1.264 119.977 121.223 0.029 0.000 2.191 48 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 48 L C 1.469 178.151 176.870 -0.312 0.000 1.103 48 L CA 1.261 55.988 54.840 -0.189 0.000 0.769 48 L CB -0.252 41.580 42.059 -0.378 0.000 0.908 48 L HN 0.234 nan 8.230 nan 0.000 0.438 49 F N -2.558 117.451 119.950 0.098 0.000 2.641 49 F HA 0.097 4.622 4.527 -0.003 0.000 0.302 49 F C 0.759 176.612 175.800 0.089 0.000 1.098 49 F CA -0.868 57.173 58.000 0.069 0.000 1.318 49 F CB -0.187 38.838 39.000 0.042 0.000 1.035 49 F HN 0.037 nan 8.300 nan 0.000 0.551 50 W N 3.885 125.239 121.300 0.091 0.000 2.266 50 W HA 0.316 4.974 4.660 -0.003 0.000 0.317 50 W C -0.102 176.436 176.519 0.031 0.000 1.310 50 W CA -0.301 57.078 57.345 0.055 0.000 1.207 50 W CB 0.322 29.796 29.460 0.023 0.000 1.199 50 W HN 0.163 nan 8.180 nan 0.000 0.544 51 N N 3.540 121.536 118.700 -1.174 0.000 2.853 51 N HA 0.217 4.955 4.740 -0.003 0.000 0.258 51 N C -0.190 174.254 175.510 -1.776 0.000 1.444 51 N CA -0.783 51.327 53.050 -1.566 0.000 0.837 51 N CB 0.422 38.539 38.487 -0.616 0.000 1.489 51 N HN 0.381 nan 8.380 nan 0.000 0.529 52 L N 0.253 120.789 121.223 -1.146 0.000 2.013 52 L HA 0.005 4.343 4.340 -0.003 0.000 0.212 52 L C 2.100 178.794 176.870 -0.294 0.000 1.073 52 L CA 2.680 57.227 54.840 -0.489 0.000 0.753 52 L CB -1.345 40.606 42.059 -0.179 0.000 0.890 52 L HN 0.836 nan 8.230 nan 0.000 0.432 53 A N -1.250 121.402 122.820 -0.279 0.000 1.972 53 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 53 A C 1.899 179.396 177.584 -0.146 0.000 1.169 53 A CA 1.534 53.474 52.037 -0.162 0.000 0.635 53 A CB -0.478 18.442 19.000 -0.133 0.000 0.810 53 A HN 0.573 nan 8.150 nan 0.000 0.446 54 E N -0.226 119.832 120.200 -0.236 0.000 2.445 54 E HA 0.009 4.357 4.350 -0.003 0.000 0.189 54 E C 1.280 177.861 176.600 -0.032 0.000 1.069 54 E CA 0.420 56.737 56.400 -0.138 0.000 0.871 54 E CB -0.367 29.242 29.700 -0.151 0.000 0.991 54 E HN 0.545 nan 8.360 nan 0.000 0.481 55 T N 1.611 116.172 114.554 0.012 0.000 2.684 55 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 55 T C 1.235 176.039 174.700 0.173 0.000 1.036 55 T CA 1.483 63.739 62.100 0.260 0.000 1.148 55 T CB -0.080 68.982 68.868 0.322 0.000 0.863 55 T HN 0.114 nan 8.240 nan 0.000 0.436 56 D N 0.417 120.872 120.400 0.091 0.000 2.117 56 D HA -0.061 4.577 4.640 -0.003 0.000 0.197 56 D C 2.226 178.560 176.300 0.056 0.000 0.987 56 D CA 0.855 54.893 54.000 0.063 0.000 0.829 56 D CB -0.272 40.551 40.800 0.037 0.000 0.961 56 D HN 0.284 nan 8.370 nan 0.000 0.460 57 R N 0.584 121.113 120.500 0.049 0.000 2.075 57 R HA -0.080 4.258 4.340 -0.003 0.000 0.232 57 R C 2.063 178.400 176.300 0.063 0.000 1.126 57 R CA 0.834 56.957 56.100 0.039 0.000 0.963 57 R CB -0.261 30.050 30.300 0.018 0.000 0.858 57 R HN 0.021 nan 8.270 nan 0.000 0.435 58 V N 1.738 121.718 119.914 0.110 0.000 2.287 58 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 58 V C 2.401 178.555 176.094 0.101 0.000 1.053 58 V CA 1.755 64.144 62.300 0.149 0.000 1.027 58 V CB -0.389 31.615 31.823 0.303 0.000 0.646 58 V HN 0.363 nan 8.190 nan 0.000 0.447 59 L N -0.469 120.810 121.223 0.093 0.000 2.201 59 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 59 L C 2.321 179.208 176.870 0.029 0.000 1.105 59 L CA 1.166 56.034 54.840 0.046 0.000 0.775 59 L CB -0.729 41.356 42.059 0.043 0.000 0.913 59 L HN 0.344 nan 8.230 nan 0.000 0.440 60 D N 0.146 120.566 120.400 0.034 0.000 2.123 60 D HA -0.173 4.465 4.640 -0.003 0.000 0.196 60 D C 2.166 178.479 176.300 0.021 0.000 0.992 60 D CA 1.115 55.129 54.000 0.023 0.000 0.833 60 D CB 0.066 40.879 40.800 0.021 0.000 0.954 60 D HN 0.346 nan 8.370 nan 0.000 0.455 61 E N 0.182 120.398 120.200 0.027 0.000 2.072 61 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 61 E C 2.199 178.812 176.600 0.021 0.000 0.982 61 E CA 0.110 56.526 56.400 0.026 0.000 0.803 61 E CB -0.269 29.452 29.700 0.035 0.000 0.755 61 E HN 0.196 nan 8.360 nan 0.000 0.453 62 L N 2.172 123.405 121.223 0.016 0.000 2.042 62 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 62 L C 2.272 179.128 176.870 -0.023 0.000 1.076 62 L CA 2.034 56.869 54.840 -0.008 0.000 0.749 62 L CB -0.869 41.174 42.059 -0.027 0.000 0.893 62 L HN 0.111 nan 8.230 nan 0.000 0.432 63 E N -0.404 119.787 120.200 -0.015 0.000 2.058 63 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 63 E C 1.938 178.540 176.600 0.004 0.000 0.997 63 E CA 1.832 58.224 56.400 -0.012 0.000 0.801 63 E CB -0.158 29.542 29.700 0.000 0.000 0.746 63 E HN 0.694 nan 8.360 nan 0.000 0.450 64 E N 0.210 120.419 120.200 0.014 0.000 2.051 64 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 64 E C 2.137 178.756 176.600 0.032 0.000 0.991 64 E CA 0.962 57.377 56.400 0.025 0.000 0.799 64 E CB -0.226 29.488 29.700 0.023 0.000 0.748 64 E HN 0.405 nan 8.360 nan 0.000 0.449 65 A N 1.330 124.166 122.820 0.025 0.000 1.908 65 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 65 A C 2.230 179.842 177.584 0.046 0.000 1.181 65 A CA 1.187 53.245 52.037 0.035 0.000 0.627 65 A CB -0.677 18.342 19.000 0.032 0.000 0.818 65 A HN 0.120 nan 8.150 nan 0.000 0.445 66 L N -0.721 120.499 121.223 -0.005 0.000 2.017 66 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 66 L C 2.596 179.585 176.870 0.198 0.000 1.073 66 L CA 1.180 55.999 54.840 -0.036 0.000 0.745 66 L CB -0.651 41.238 42.059 -0.284 0.000 0.894 66 L HN 0.366 nan 8.230 nan 0.000 0.432 67 L N -0.811 120.486 121.223 0.123 0.000 2.043 67 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 67 L C 2.562 179.508 176.870 0.126 0.000 1.075 67 L CA 1.027 55.946 54.840 0.131 0.000 0.752 67 L CB -0.694 41.412 42.059 0.078 0.000 0.891 67 L HN 0.083 nan 8.230 nan 0.000 0.432 68 V N -1.136 118.840 119.914 0.103 0.000 2.469 68 V HA -0.254 3.864 4.120 -0.003 0.000 0.251 68 V C 2.018 178.173 176.094 0.101 0.000 1.064 68 V CA 1.889 64.240 62.300 0.084 0.000 1.066 68 V CB -0.298 31.564 31.823 0.065 0.000 0.667 68 V HN 0.351 nan 8.190 nan 0.000 0.461 69 S N -1.026 114.772 115.700 0.163 0.000 2.660 69 S HA 0.091 4.559 4.470 -0.003 0.000 0.227 69 S C 0.450 175.114 174.600 0.106 0.000 0.948 69 S CA 0.056 58.349 58.200 0.156 0.000 0.948 69 S CB -0.324 63.005 63.200 0.214 0.000 0.779 69 S HN 0.653 nan 8.310 nan 0.000 0.487 70 D N 0.205 120.671 120.400 0.110 0.000 3.017 70 D HA -0.146 4.493 4.640 -0.003 0.000 0.220 70 D C -0.852 175.429 176.300 -0.032 0.000 1.141 70 D CA 0.547 54.565 54.000 0.030 0.000 0.848 70 D CB -1.780 39.006 40.800 -0.024 0.000 1.102 70 D HN 0.382 nan 8.370 nan 0.000 0.427 71 F N 0.950 120.919 119.950 0.031 0.000 2.467 71 F HA 0.447 4.973 4.527 -0.003 0.000 0.362 71 F C 1.967 177.786 175.800 0.031 0.000 1.090 71 F CA 0.416 58.439 58.000 0.039 0.000 1.202 71 F CB 0.763 39.795 39.000 0.053 0.000 1.113 71 F HN -0.063 nan 8.300 nan 0.000 0.541 72 G N 4.007 112.897 108.800 0.151 0.000 2.636 72 G HA2 0.196 4.154 3.960 -0.003 0.000 0.246 72 G HA3 0.196 4.154 3.960 -0.003 0.000 0.246 72 G C -1.845 173.121 174.900 0.110 0.000 1.216 72 G CA -1.031 44.129 45.100 0.099 0.000 0.854 72 G HN 0.432 nan 8.290 nan 0.000 0.572 73 P HA -0.120 nan 4.420 nan 0.000 0.215 73 P C 1.772 179.107 177.300 0.058 0.000 1.153 73 P CA 1.365 64.502 63.100 0.061 0.000 0.853 73 P CB 0.177 31.902 31.700 0.042 0.000 0.788 74 K N 0.417 120.850 120.400 0.055 0.000 2.025 74 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 74 K C 2.094 178.729 176.600 0.059 0.000 1.049 74 K CA 1.703 58.018 56.287 0.047 0.000 0.933 74 K CB -0.555 31.968 32.500 0.039 0.000 0.714 74 K HN 0.144 nan 8.250 nan 0.000 0.438 75 I N -1.531 119.091 120.570 0.087 0.000 2.353 75 I HA -0.120 4.048 4.170 -0.003 0.000 0.248 75 I C 1.854 178.030 176.117 0.098 0.000 1.119 75 I CA 1.162 62.527 61.300 0.108 0.000 1.417 75 I CB -0.786 37.314 38.000 0.168 0.000 1.078 75 I HN -0.043 nan 8.210 nan 0.000 0.421 76 T N 1.786 116.403 114.554 0.105 0.000 2.652 76 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 76 T C 2.089 176.799 174.700 0.016 0.000 1.039 76 T CA 2.050 64.180 62.100 0.050 0.000 1.153 76 T CB -0.400 68.506 68.868 0.063 0.000 0.863 76 T HN 0.244 nan 8.240 nan 0.000 0.428 77 V N 1.342 121.273 119.914 0.027 0.000 2.343 77 V HA -0.167 3.951 4.120 -0.003 0.000 0.247 77 V C 2.571 178.671 176.094 0.009 0.000 1.051 77 V CA 1.820 64.129 62.300 0.015 0.000 1.036 77 V CB -0.635 31.199 31.823 0.019 0.000 0.654 77 V HN 0.365 nan 8.190 nan 0.000 0.451 78 R N 0.082 120.592 120.500 0.017 0.000 2.080 78 R HA -0.161 4.177 4.340 -0.003 0.000 0.236 78 R C 2.305 178.604 176.300 -0.002 0.000 1.137 78 R CA 2.046 58.154 56.100 0.013 0.000 0.943 78 R CB -0.380 29.936 30.300 0.026 0.000 0.846 78 R HN 0.447 nan 8.270 nan 0.000 0.431 79 I N 0.167 120.733 120.570 -0.006 0.000 2.127 79 I HA -0.305 3.863 4.170 -0.003 0.000 0.241 79 I C 2.329 178.413 176.117 -0.055 0.000 1.075 79 I CA 1.310 62.587 61.300 -0.038 0.000 1.334 79 I CB -0.227 37.734 38.000 -0.065 0.000 1.040 79 I HN 0.090 nan 8.210 nan 0.000 0.405 80 V N 0.425 120.311 119.914 -0.046 0.000 2.307 80 V HA -0.222 3.896 4.120 -0.003 0.000 0.245 80 V C 2.467 178.543 176.094 -0.030 0.000 1.045 80 V CA 1.698 63.972 62.300 -0.044 0.000 1.024 80 V CB -0.584 31.221 31.823 -0.030 0.000 0.651 80 V HN 0.390 nan 8.190 nan 0.000 0.449 81 E N -0.117 120.073 120.200 -0.017 0.000 2.150 81 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 81 E C 2.268 178.859 176.600 -0.016 0.000 0.985 81 E CA 0.866 57.261 56.400 -0.009 0.000 0.814 81 E CB -0.333 29.366 29.700 -0.002 0.000 0.752 81 E HN 0.502 nan 8.360 nan 0.000 0.466 82 R N 0.615 121.100 120.500 -0.024 0.000 2.075 82 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 82 R C 2.510 178.783 176.300 -0.045 0.000 1.126 82 R CA 0.727 56.809 56.100 -0.030 0.000 0.963 82 R CB -0.188 30.092 30.300 -0.033 0.000 0.858 82 R HN 0.138 nan 8.270 nan 0.000 0.435 83 L N 0.095 121.281 121.223 -0.062 0.000 2.012 83 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 83 L C 2.883 179.719 176.870 -0.057 0.000 1.073 83 L CA 1.485 56.274 54.840 -0.086 0.000 0.748 83 L CB -0.515 41.476 42.059 -0.113 0.000 0.891 83 L HN 0.262 nan 8.230 nan 0.000 0.431 84 R N 0.363 120.848 120.500 -0.025 0.000 2.083 84 R HA -0.213 4.125 4.340 -0.003 0.000 0.237 84 R C 2.209 178.515 176.300 0.011 0.000 1.137 84 R CA 1.946 58.052 56.100 0.009 0.000 0.951 84 R CB -0.118 30.192 30.300 0.016 0.000 0.851 84 R HN 0.407 nan 8.270 nan 0.000 0.434 85 E N -0.043 120.156 120.200 -0.001 0.000 2.058 85 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 85 E C 1.605 178.203 176.600 -0.003 0.000 0.997 85 E CA 1.645 58.046 56.400 0.001 0.000 0.801 85 E CB -0.046 29.651 29.700 -0.005 0.000 0.746 85 E HN 0.364 nan 8.360 nan 0.000 0.450 86 D N 0.039 120.427 120.400 -0.021 0.000 2.269 86 D HA -0.048 4.590 4.640 -0.003 0.000 0.208 86 D C 1.832 178.118 176.300 -0.025 0.000 0.963 86 D CA 0.600 54.582 54.000 -0.030 0.000 0.864 86 D CB 0.036 40.803 40.800 -0.054 0.000 0.936 86 D HN 0.207 nan 8.370 nan 0.000 0.505 87 I N 0.271 120.832 120.570 -0.015 0.000 2.233 87 I HA -0.196 3.972 4.170 -0.003 0.000 0.243 87 I C 2.172 178.339 176.117 0.084 0.000 1.093 87 I CA 0.656 61.977 61.300 0.036 0.000 1.380 87 I CB -0.097 37.952 38.000 0.081 0.000 1.067 87 I HN -0.062 nan 8.210 nan 0.000 0.413 88 M N 0.505 120.144 119.600 0.066 0.000 2.213 88 M HA -0.143 4.335 4.480 -0.003 0.000 0.263 88 M C 2.561 178.885 176.300 0.041 0.000 1.062 88 M CA 1.809 57.144 55.300 0.059 0.000 1.105 88 M CB -1.471 31.154 32.600 0.043 0.000 1.385 88 M HN 0.365 nan 8.290 nan 0.000 0.417 89 S N -0.814 114.902 115.700 0.027 0.000 2.522 89 S HA 0.180 4.648 4.470 -0.003 0.000 0.227 89 S C 1.593 176.206 174.600 0.021 0.000 0.986 89 S CA 0.857 59.068 58.200 0.018 0.000 0.929 89 S CB -0.418 62.786 63.200 0.007 0.000 0.769 89 S HN 0.670 nan 8.310 nan 0.000 0.529 90 G N 1.295 110.114 108.800 0.032 0.000 2.157 90 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.248 90 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.248 90 G C 0.757 175.666 174.900 0.015 0.000 0.979 90 G CA 0.440 45.561 45.100 0.036 0.000 0.650 90 G HN 0.545 nan 8.290 nan 0.000 0.529 91 K N -0.643 119.755 120.400 -0.003 0.000 2.097 91 K HA 0.183 4.501 4.320 -0.003 0.000 0.205 91 K C 0.950 177.525 176.600 -0.041 0.000 1.050 91 K CA 0.787 57.062 56.287 -0.021 0.000 0.938 91 K CB 0.031 32.514 32.500 -0.029 0.000 0.718 91 K HN 0.450 nan 8.250 nan 0.000 0.442 92 L N 1.113 122.300 121.223 -0.060 0.000 2.325 92 L HA 0.286 4.624 4.340 -0.003 0.000 0.281 92 L C 0.269 177.075 176.870 -0.107 0.000 1.004 92 L CA -0.357 54.410 54.840 -0.121 0.000 0.823 92 L CB 1.685 43.621 42.059 -0.205 0.000 1.236 92 L HN -0.101 nan 8.230 nan 0.000 0.415 93 K N 1.448 121.806 120.400 -0.070 0.000 2.469 93 K HA 0.230 4.548 4.320 -0.003 0.000 0.204 93 K C -0.221 176.448 176.600 0.115 0.000 1.047 93 K CA -0.075 56.254 56.287 0.071 0.000 1.072 93 K CB 1.070 33.622 32.500 0.087 0.000 0.863 93 K HN 0.700 nan 8.250 nan 0.000 0.530 94 S N -2.580 113.060 115.700 -0.100 0.000 2.596 94 S HA 0.366 4.834 4.470 -0.003 0.000 0.270 94 S C 0.995 175.450 174.600 -0.242 0.000 1.155 94 S CA -0.605 57.586 58.200 -0.014 0.000 0.827 94 S CB 1.221 64.435 63.200 0.023 0.000 1.130 94 S HN 0.061 nan 8.310 nan 0.000 0.467 95 G N 1.573 110.329 108.800 -0.074 0.000 2.469 95 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.219 95 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.219 95 G C 1.601 176.410 174.900 -0.152 0.000 1.150 95 G CA 1.536 46.559 45.100 -0.128 0.000 0.763 95 G HN 1.365 nan 8.290 nan 0.000 0.561 96 S N 0.288 115.929 115.700 -0.098 0.000 2.383 96 S HA -0.025 4.443 4.470 -0.003 0.000 0.227 96 S C 2.004 176.530 174.600 -0.124 0.000 1.026 96 S CA 1.591 59.736 58.200 -0.093 0.000 0.981 96 S CB -0.285 62.882 63.200 -0.056 0.000 0.818 96 S HN 0.570 nan 8.310 nan 0.000 0.472 97 E N 1.044 121.159 120.200 -0.141 0.000 2.077 97 E HA -0.039 4.310 4.350 -0.003 0.000 0.193 97 E C 2.026 178.502 176.600 -0.207 0.000 0.989 97 E CA 1.438 57.746 56.400 -0.154 0.000 0.800 97 E CB -0.370 29.244 29.700 -0.143 0.000 0.746 97 E HN 0.599 nan 8.360 nan 0.000 0.452 98 I N 1.080 121.475 120.570 -0.292 0.000 2.208 98 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 98 I C 2.475 178.433 176.117 -0.265 0.000 1.097 98 I CA 1.047 62.150 61.300 -0.330 0.000 1.363 98 I CB -0.162 37.543 38.000 -0.492 0.000 1.051 98 I HN -0.016 nan 8.210 nan 0.000 0.413 99 K N 1.105 121.366 120.400 -0.232 0.000 2.097 99 K HA -0.202 4.116 4.320 -0.003 0.000 0.206 99 K C 1.652 178.105 176.600 -0.244 0.000 1.049 99 K CA 1.678 57.829 56.287 -0.227 0.000 0.933 99 K CB -0.217 32.188 32.500 -0.159 0.000 0.717 99 K HN 0.214 nan 8.250 nan 0.000 0.442 100 D N -0.288 120.000 120.400 -0.187 0.000 2.149 100 D HA -0.053 4.585 4.640 -0.003 0.000 0.201 100 D C 1.679 177.876 176.300 -0.171 0.000 0.972 100 D CA 1.311 55.214 54.000 -0.160 0.000 0.835 100 D CB -0.138 40.594 40.800 -0.112 0.000 0.966 100 D HN 0.328 nan 8.370 nan 0.000 0.476 101 A N 0.855 123.569 122.820 -0.176 0.000 1.930 101 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 101 A C 2.129 179.598 177.584 -0.192 0.000 1.175 101 A CA 0.837 52.777 52.037 -0.161 0.000 0.627 101 A CB -0.569 18.336 19.000 -0.157 0.000 0.815 101 A HN 0.247 nan 8.150 nan 0.000 0.443 102 L N 0.027 121.090 121.223 -0.266 0.000 2.017 102 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 102 L C 2.136 178.754 176.870 -0.419 0.000 1.073 102 L CA 2.372 56.999 54.840 -0.354 0.000 0.745 102 L CB -0.622 41.155 42.059 -0.471 0.000 0.894 102 L HN 0.344 nan 8.230 nan 0.000 0.432 103 K N -0.456 119.673 120.400 -0.451 0.000 2.097 103 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 103 K C 2.024 178.545 176.600 -0.132 0.000 1.049 103 K CA 1.838 57.921 56.287 -0.340 0.000 0.933 103 K CB -0.201 32.155 32.500 -0.240 0.000 0.717 103 K HN 0.494 nan 8.250 nan 0.000 0.442 104 E N 0.344 120.472 120.200 -0.119 0.000 2.106 104 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 104 E C 2.107 178.685 176.600 -0.037 0.000 0.984 104 E CA 0.965 57.329 56.400 -0.061 0.000 0.806 104 E CB 0.007 29.668 29.700 -0.064 0.000 0.750 104 E HN 0.146 nan 8.360 nan 0.000 0.458 105 S N 0.141 115.805 115.700 -0.061 0.000 2.382 105 S HA -0.123 4.345 4.470 -0.003 0.000 0.228 105 S C 2.069 176.685 174.600 0.026 0.000 1.027 105 S CA 0.890 59.072 58.200 -0.029 0.000 0.991 105 S CB -0.036 63.129 63.200 -0.059 0.000 0.823 105 S HN 0.060 nan 8.310 nan 0.000 0.469 106 V N 1.769 121.713 119.914 0.050 0.000 2.379 106 V HA -0.057 4.061 4.120 -0.003 0.000 0.245 106 V C 2.396 178.589 176.094 0.165 0.000 1.044 106 V CA 1.582 63.987 62.300 0.174 0.000 1.036 106 V CB -0.674 31.345 31.823 0.327 0.000 0.664 106 V HN 0.492 nan 8.190 nan 0.000 0.453 107 L N 0.582 121.874 121.223 0.115 0.000 2.042 107 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 107 L C 2.326 179.241 176.870 0.074 0.000 1.076 107 L CA 1.973 56.873 54.840 0.100 0.000 0.749 107 L CB -0.725 41.368 42.059 0.057 0.000 0.893 107 L HN 0.406 nan 8.230 nan 0.000 0.432 108 E N -1.175 119.056 120.200 0.052 0.000 2.150 108 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 108 E C 2.182 178.811 176.600 0.048 0.000 0.985 108 E CA 1.318 57.740 56.400 0.038 0.000 0.814 108 E CB -0.212 29.500 29.700 0.020 0.000 0.752 108 E HN 0.538 nan 8.360 nan 0.000 0.466 109 M N 0.356 119.996 119.600 0.067 0.000 2.175 109 M HA -0.133 4.345 4.480 -0.003 0.000 0.264 109 M C 2.108 178.451 176.300 0.071 0.000 1.063 109 M CA 1.184 56.527 55.300 0.071 0.000 1.119 109 M CB -0.036 32.623 32.600 0.098 0.000 1.377 109 M HN 0.145 nan 8.290 nan 0.000 0.415 110 L N -0.371 120.910 121.223 0.097 0.000 1.993 110 L HA -0.008 4.330 4.340 -0.003 0.000 0.206 110 L C 1.206 178.120 176.870 0.074 0.000 1.074 110 L CA 0.363 55.264 54.840 0.101 0.000 0.746 110 L CB -0.396 41.762 42.059 0.165 0.000 0.896 110 L HN 0.153 nan 8.230 nan 0.000 0.435 111 A N 0.782 123.641 122.820 0.064 0.000 2.506 111 A HA 0.424 4.742 4.320 -0.003 0.000 0.320 111 A C -0.101 177.500 177.584 0.028 0.000 1.424 111 A CA 0.022 52.083 52.037 0.040 0.000 1.044 111 A CB 0.022 19.039 19.000 0.029 0.000 1.140 111 A HN 0.277 nan 8.150 nan 0.000 0.538 117 T N -2.335 112.198 114.554 -0.034 0.000 3.067 117 T HA 0.037 4.385 4.350 -0.003 0.000 0.261 117 T C 0.400 175.028 174.700 -0.119 0.000 1.110 117 T CA 0.487 62.553 62.100 -0.057 0.000 1.113 117 T CB 0.078 68.936 68.868 -0.017 0.000 0.917 117 T HN 0.441 nan 8.240 nan 0.000 0.499 118 E N 0.812 120.956 120.200 -0.094 0.000 2.392 118 E HA 0.311 4.659 4.350 -0.003 0.000 0.259 118 E C -0.348 176.219 176.600 -0.056 0.000 1.108 118 E CA -0.440 55.902 56.400 -0.097 0.000 0.916 118 E CB 0.807 30.471 29.700 -0.061 0.000 0.989 118 E HN 0.395 nan 8.360 nan 0.000 0.432 119 L N 3.067 124.281 121.223 -0.015 0.000 2.462 119 L HA -0.048 4.290 4.340 -0.003 0.000 0.272 119 L C 0.356 177.217 176.870 -0.015 0.000 1.166 119 L CA 0.108 54.963 54.840 0.026 0.000 0.880 119 L CB 0.185 42.299 42.059 0.091 0.000 1.142 119 L HN 0.257 nan 8.230 nan 0.000 0.473 120 Q N 5.945 125.730 119.800 -0.025 0.000 2.509 120 Q HA 0.236 4.574 4.340 -0.003 0.000 0.230 120 Q C 0.492 176.455 176.000 -0.062 0.000 1.089 120 Q CA -0.014 55.758 55.803 -0.052 0.000 0.901 120 Q CB 1.211 29.925 28.738 -0.040 0.000 1.208 120 Q HN 0.715 nan 8.270 nan 0.000 0.529 121 L N -0.128 121.038 121.223 -0.095 0.000 2.554 121 L HA 0.192 4.530 4.340 -0.003 0.000 0.225 121 L C 1.158 177.940 176.870 -0.146 0.000 1.104 121 L CA 0.345 55.129 54.840 -0.094 0.000 0.866 121 L CB -0.111 41.903 42.059 -0.076 0.000 1.047 121 L HN 0.790 nan 8.230 nan 0.000 0.468 122 G N 0.850 109.496 108.800 -0.256 0.000 2.552 122 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.265 122 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.265 122 G C 0.024 174.590 174.900 -0.557 0.000 1.234 122 G CA 0.508 45.403 45.100 -0.341 0.000 0.944 122 G HN 0.105 nan 8.290 nan 0.000 0.568 123 F N 0.301 120.260 119.950 0.014 0.000 2.784 123 F HA 0.364 4.889 4.527 -0.003 0.000 0.316 123 F C 1.801 177.609 175.800 0.015 0.000 1.026 123 F CA -0.070 57.938 58.000 0.014 0.000 1.188 123 F CB 0.217 39.223 39.000 0.011 0.000 0.999 123 F HN 0.237 nan 8.300 nan 0.000 0.605 124 R N 2.371 122.973 120.500 0.170 0.000 2.522 124 R HA 0.149 4.487 4.340 -0.003 0.000 0.284 124 R C -0.274 176.070 176.300 0.074 0.000 1.032 124 R CA 0.239 56.402 56.100 0.105 0.000 1.049 124 R CB 0.345 30.692 30.300 0.078 0.000 0.956 124 R HN -0.189 nan 8.270 nan 0.000 0.422 125 K N 3.954 124.396 120.400 0.069 0.000 2.164 125 K HA 0.415 4.734 4.320 -0.003 0.000 0.258 125 K C -2.313 174.321 176.600 0.057 0.000 0.951 125 K CA -2.034 54.290 56.287 0.062 0.000 0.844 125 K CB 1.510 34.049 32.500 0.065 0.000 1.099 125 K HN 0.376 nan 8.250 nan 0.000 0.435 126 P HA 0.286 nan 4.420 nan 0.000 0.286 126 P C -0.955 176.369 177.300 0.039 0.000 1.261 126 P CA -0.714 62.423 63.100 0.062 0.000 0.821 126 P CB 0.899 32.644 31.700 0.075 0.000 1.013 127 A N 1.927 124.765 122.820 0.030 0.000 2.407 127 A HA 0.439 4.757 4.320 -0.003 0.000 0.248 127 A C -0.231 177.358 177.584 0.008 0.000 1.082 127 A CA -0.167 51.877 52.037 0.012 0.000 0.785 127 A CB -0.031 18.968 19.000 -0.002 0.000 1.020 127 A HN 0.377 nan 8.150 nan 0.000 0.489 128 V N 3.633 123.547 119.914 0.000 0.000 2.444 128 V HA 0.383 4.501 4.120 -0.003 0.000 0.294 128 V C -0.408 175.679 176.094 -0.012 0.000 1.022 128 V CA -0.074 62.222 62.300 -0.007 0.000 0.850 128 V CB 1.189 33.009 31.823 -0.005 0.000 0.992 128 V HN 0.700 nan 8.190 nan 0.000 0.426 129 I N 5.521 126.079 120.570 -0.020 0.000 2.389 129 I HA 0.486 4.654 4.170 -0.003 0.000 0.288 129 I C -0.146 175.951 176.117 -0.034 0.000 0.999 129 I CA -0.271 61.014 61.300 -0.025 0.000 1.129 129 I CB 1.719 39.701 38.000 -0.030 0.000 1.288 129 I HN 0.441 nan 8.210 nan 0.000 0.444 130 M N 6.679 126.262 119.600 -0.029 0.000 2.318 130 M HA 0.547 5.025 4.480 -0.003 0.000 0.347 130 M C -0.788 175.483 176.300 -0.049 0.000 1.175 130 M CA -0.378 54.902 55.300 -0.033 0.000 1.075 130 M CB 1.910 34.500 32.600 -0.017 0.000 1.614 130 M HN 0.394 nan 8.290 nan 0.000 0.456 131 I N 3.301 123.834 120.570 -0.062 0.000 2.436 131 I HA 0.543 4.711 4.170 -0.003 0.000 0.289 131 I C -0.509 175.555 176.117 -0.087 0.000 1.010 131 I CA -0.874 60.374 61.300 -0.088 0.000 1.098 131 I CB 1.631 39.566 38.000 -0.108 0.000 1.266 131 I HN 0.456 nan 8.210 nan 0.000 0.434 132 V N 2.545 122.381 119.914 -0.130 0.000 3.074 132 V HA 1.131 5.249 4.120 -0.003 0.000 0.314 132 V C -0.155 175.768 176.094 -0.286 0.000 1.117 132 V CA -0.456 61.755 62.300 -0.148 0.000 1.014 132 V CB 1.620 33.374 31.823 -0.114 0.000 1.057 132 V HN 1.032 nan 8.190 nan 0.000 0.438 133 G N 0.318 108.965 108.800 -0.256 0.000 2.350 133 G HA2 0.570 4.528 3.960 -0.003 0.000 0.304 133 G HA3 0.570 4.528 3.960 -0.003 0.000 0.304 133 G C -1.017 173.861 174.900 -0.037 0.000 1.421 133 G CA 0.027 44.957 45.100 -0.284 0.000 0.934 133 G HN 2.074 nan 8.290 nan 0.000 0.632 134 V N -1.155 118.768 119.914 0.015 0.000 3.109 134 V HA 0.732 4.850 4.120 -0.003 0.000 0.317 134 V C 0.474 176.571 176.094 0.006 0.000 1.074 134 V CA -1.438 60.891 62.300 0.047 0.000 1.033 134 V CB 1.369 33.251 31.823 0.098 0.000 1.111 134 V HN 0.727 nan 8.190 nan 0.000 0.458 135 N N 1.109 119.810 118.700 0.002 0.000 2.407 135 N HA 0.335 5.073 4.740 -0.003 0.000 0.250 135 N C 1.172 176.687 175.510 0.007 0.000 1.236 135 N CA 1.399 54.452 53.050 0.006 0.000 0.879 135 N CB 0.670 39.163 38.487 0.010 0.000 1.088 135 N HN 1.545 nan 8.380 nan 0.000 0.450 136 G N 0.239 109.041 108.800 0.005 0.000 2.213 136 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.236 136 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.236 136 G C 0.921 175.815 174.900 -0.011 0.000 0.991 136 G CA 0.361 45.463 45.100 0.002 0.000 0.629 136 G HN 0.785 nan 8.290 nan 0.000 0.517 137 G N 0.112 108.899 108.800 -0.022 0.000 2.880 137 G HA2 0.505 4.464 3.960 -0.003 0.000 0.209 137 G HA3 0.505 4.464 3.960 -0.003 0.000 0.209 137 G C 1.594 176.464 174.900 -0.049 0.000 1.157 137 G CA 1.596 46.671 45.100 -0.041 0.000 0.779 137 G HN 2.012 nan 8.290 nan 0.000 0.539 138 G N 0.542 109.320 108.800 -0.036 0.000 2.182 138 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.248 138 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.248 138 G C 0.988 175.846 174.900 -0.071 0.000 1.042 138 G CA 0.976 46.051 45.100 -0.041 0.000 0.775 138 G HN 0.678 nan 8.290 nan 0.000 0.501 139 K N -0.580 119.777 120.400 -0.071 0.000 1.991 139 K HA -0.130 4.188 4.320 -0.003 0.000 0.212 139 K C 2.442 178.976 176.600 -0.109 0.000 1.049 139 K CA 2.215 58.445 56.287 -0.094 0.000 0.932 139 K CB -0.402 32.051 32.500 -0.078 0.000 0.717 139 K HN 0.304 nan 8.250 nan 0.000 0.441 140 T N 0.366 114.877 114.554 -0.072 0.000 2.812 140 T HA -0.077 4.271 4.350 -0.003 0.000 0.264 140 T C 1.806 176.406 174.700 -0.168 0.000 1.042 140 T CA 1.726 63.778 62.100 -0.079 0.000 1.140 140 T CB -0.359 68.513 68.868 0.006 0.000 0.870 140 T HN 0.398 nan 8.240 nan 0.000 0.445 141 T N 1.934 116.428 114.554 -0.101 0.000 2.746 141 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 141 T C 2.395 176.857 174.700 -0.396 0.000 1.039 141 T CA 1.428 63.441 62.100 -0.144 0.000 1.142 141 T CB -0.415 68.477 68.868 0.041 0.000 0.866 141 T HN 0.296 nan 8.240 nan 0.000 0.444 142 S N 1.177 116.711 115.700 -0.277 0.000 2.382 142 S HA 0.026 4.494 4.470 -0.003 0.000 0.228 142 S C 1.942 176.301 174.600 -0.402 0.000 1.027 142 S CA 0.659 58.676 58.200 -0.305 0.000 0.991 142 S CB -0.466 62.606 63.200 -0.213 0.000 0.823 142 S HN 0.391 nan 8.310 nan 0.000 0.469 143 L N 1.356 122.352 121.223 -0.377 0.000 2.046 143 L HA -0.066 4.272 4.340 -0.003 0.000 0.208 143 L C 2.375 178.946 176.870 -0.499 0.000 1.077 143 L CA 1.552 56.178 54.840 -0.357 0.000 0.747 143 L CB -0.942 40.965 42.059 -0.253 0.000 0.896 143 L HN 0.411 nan 8.230 nan 0.000 0.432 144 G N -0.347 107.935 108.800 -0.865 0.000 2.418 144 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 144 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 144 G C 1.601 175.847 174.900 -1.090 0.000 1.158 144 G CA 0.847 45.126 45.100 -1.369 0.000 0.771 144 G HN 0.358 nan 8.290 nan 0.000 0.545 145 K N -0.483 119.306 120.400 -1.018 0.000 2.148 145 K HA 0.046 4.364 4.320 -0.003 0.000 0.204 145 K C 2.319 178.737 176.600 -0.304 0.000 1.050 145 K CA 0.657 56.630 56.287 -0.523 0.000 0.942 145 K CB -0.187 32.083 32.500 -0.384 0.000 0.724 145 K HN 0.280 nan 8.250 nan 0.000 0.446 146 L N 1.135 122.132 121.223 -0.376 0.000 2.072 146 L HA -0.033 4.305 4.340 -0.003 0.000 0.205 146 L C 2.195 178.954 176.870 -0.186 0.000 1.079 146 L CA 1.599 56.235 54.840 -0.340 0.000 0.752 146 L CB -0.708 41.105 42.059 -0.410 0.000 0.906 146 L HN 0.078 nan 8.230 nan 0.000 0.436 147 A N -1.072 121.646 122.820 -0.170 0.000 1.908 147 A HA -0.335 3.983 4.320 -0.003 0.000 0.218 147 A C 2.315 179.902 177.584 0.005 0.000 1.181 147 A CA 1.951 53.945 52.037 -0.072 0.000 0.627 147 A CB -1.178 17.785 19.000 -0.062 0.000 0.818 147 A HN 0.766 nan 8.150 nan 0.000 0.445 148 H N -0.587 118.447 119.070 -0.061 0.000 2.353 148 H HA -0.128 4.425 4.556 -0.004 0.000 0.300 148 H C 2.256 177.583 175.328 -0.001 0.000 1.090 148 H CA 1.985 58.043 56.048 0.016 0.000 1.327 148 H CB -0.088 29.716 29.762 0.071 0.000 1.383 148 H HN 0.477 nan 8.280 nan 0.000 0.508 149 R N 0.208 120.785 120.500 0.129 0.000 2.066 149 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 149 R C 2.258 178.561 176.300 0.005 0.000 1.131 149 R CA 1.658 57.806 56.100 0.079 0.000 0.955 149 R CB -0.238 30.088 30.300 0.043 0.000 0.851 149 R HN 0.407 nan 8.270 nan 0.000 0.432 150 L N 0.819 122.033 121.223 -0.014 0.000 2.046 150 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 150 L C 2.568 179.428 176.870 -0.017 0.000 1.077 150 L CA 1.222 56.058 54.840 -0.008 0.000 0.747 150 L CB -0.482 41.570 42.059 -0.011 0.000 0.896 150 L HN 0.160 nan 8.230 nan 0.000 0.432 151 K N 0.293 120.669 120.400 -0.040 0.000 2.063 151 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 151 K C 1.732 178.289 176.600 -0.072 0.000 1.048 151 K CA 1.399 57.656 56.287 -0.051 0.000 0.928 151 K CB -0.711 31.749 32.500 -0.067 0.000 0.713 151 K HN 0.465 nan 8.250 nan 0.000 0.442 152 N N 0.940 119.571 118.700 -0.114 0.000 2.137 152 N HA -0.183 4.555 4.740 -0.003 0.000 0.190 152 N C 1.038 176.530 175.510 -0.030 0.000 1.017 152 N CA 1.093 54.090 53.050 -0.088 0.000 0.859 152 N CB 0.007 38.446 38.487 -0.081 0.000 1.002 152 N HN 0.369 nan 8.380 nan 0.000 0.428 153 E N -0.480 119.713 120.200 -0.011 0.000 2.502 153 E HA 0.101 4.449 4.350 -0.003 0.000 0.194 153 E C 0.774 177.376 176.600 0.004 0.000 1.062 153 E CA 0.178 56.581 56.400 0.006 0.000 0.867 153 E CB 0.405 30.116 29.700 0.019 0.000 0.888 153 E HN 0.413 nan 8.360 nan 0.000 0.510 154 G N 1.701 110.498 108.800 -0.005 0.000 2.142 154 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.225 154 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.225 154 G C 0.150 175.052 174.900 0.003 0.000 1.015 154 G CA 0.112 45.210 45.100 -0.003 0.000 0.716 154 G HN 0.215 nan 8.290 nan 0.000 0.508 155 T N 1.711 116.270 114.554 0.007 0.000 2.856 155 T HA 0.467 4.815 4.350 -0.003 0.000 0.292 155 T C 0.384 175.103 174.700 0.032 0.000 0.980 155 T CA -0.296 61.816 62.100 0.019 0.000 1.091 155 T CB 1.430 70.311 68.868 0.022 0.000 0.936 155 T HN 0.129 nan 8.240 nan 0.000 0.503 156 K N 3.357 123.782 120.400 0.041 0.000 2.292 156 K HA 0.333 4.652 4.320 -0.003 0.000 0.290 156 K C -0.697 176.029 176.600 0.210 0.000 1.083 156 K CA -0.197 56.133 56.287 0.072 0.000 0.918 156 K CB 0.634 33.110 32.500 -0.041 0.000 1.089 156 K HN 0.329 nan 8.250 nan 0.000 0.473 157 V N 4.796 124.848 119.914 0.231 0.000 2.448 157 V HA 0.278 4.397 4.120 -0.003 0.000 0.295 157 V C -0.403 175.770 176.094 0.131 0.000 1.025 157 V CA -1.103 61.300 62.300 0.171 0.000 0.859 157 V CB 1.646 33.508 31.823 0.065 0.000 0.988 157 V HN 0.490 nan 8.190 nan 0.000 0.431 158 L N 6.331 127.483 121.223 -0.119 0.000 2.282 158 L HA 0.611 4.949 4.340 -0.003 0.000 0.288 158 L C -0.093 176.668 176.870 -0.182 0.000 1.033 158 L CA 0.043 54.657 54.840 -0.375 0.000 0.807 158 L CB 1.324 42.864 42.059 -0.865 0.000 1.209 158 L HN 0.608 nan 8.230 nan 0.000 0.423 159 M N 4.582 124.111 119.600 -0.117 0.000 2.249 159 M HA 0.586 5.065 4.480 -0.003 0.000 0.351 159 M C -0.156 176.097 176.300 -0.078 0.000 1.180 159 M CA -0.363 54.892 55.300 -0.074 0.000 1.127 159 M CB 1.469 34.053 32.600 -0.027 0.000 1.546 159 M HN 0.743 nan 8.290 nan 0.000 0.461 160 A N 2.256 125.038 122.820 -0.062 0.000 2.332 160 A HA 0.728 5.046 4.320 -0.003 0.000 0.300 160 A C -0.232 177.335 177.584 -0.028 0.000 1.153 160 A CA -0.744 51.264 52.037 -0.049 0.000 0.764 160 A CB 0.810 19.778 19.000 -0.054 0.000 1.174 160 A HN 0.890 nan 8.150 nan 0.000 0.467 161 A N 2.335 125.146 122.820 -0.015 0.000 3.004 161 A HA 0.500 4.818 4.320 -0.003 0.000 0.286 161 A C 1.130 178.717 177.584 0.005 0.000 1.632 161 A CA 0.277 52.314 52.037 0.000 0.000 1.339 161 A CB -0.854 18.152 19.000 0.010 0.000 1.136 161 A HN 1.455 nan 8.150 nan 0.000 0.577 162 G N 0.236 109.038 108.800 0.003 0.000 3.284 162 G HA2 0.090 4.048 3.960 -0.003 0.000 0.236 162 G HA3 0.090 4.048 3.960 -0.003 0.000 0.236 162 G C 0.184 175.100 174.900 0.028 0.000 1.158 162 G CA -0.010 45.097 45.100 0.012 0.000 0.774 162 G HN 0.574 nan 8.290 nan 0.000 0.545 163 D N 1.588 122.007 120.400 0.033 0.000 2.470 163 D HA 0.106 4.744 4.640 -0.003 0.000 0.226 163 D C 1.838 178.182 176.300 0.073 0.000 1.196 163 D CA 0.022 54.057 54.000 0.059 0.000 0.979 163 D CB 0.587 41.420 40.800 0.055 0.000 1.059 163 D HN 0.181 nan 8.370 nan 0.000 0.515 164 T N -0.100 114.506 114.554 0.086 0.000 3.081 164 T HA -0.036 4.312 4.350 -0.003 0.000 0.255 164 T C 1.758 176.510 174.700 0.088 0.000 1.113 164 T CA -0.081 62.059 62.100 0.067 0.000 1.082 164 T CB -0.339 68.562 68.868 0.055 0.000 0.939 164 T HN 0.265 nan 8.240 nan 0.000 0.506 165 F N 2.352 122.300 119.950 -0.004 0.000 2.206 165 F HA 0.321 4.847 4.527 -0.002 0.000 0.298 165 F C 1.080 176.876 175.800 -0.007 0.000 1.090 165 F CA 0.218 58.214 58.000 -0.007 0.000 1.323 165 F CB 0.246 39.239 39.000 -0.010 0.000 1.028 165 F HN -0.076 nan 8.300 nan 0.000 0.492 166 R N 0.140 120.733 120.500 0.154 0.000 2.247 166 R HA 0.409 4.747 4.340 -0.003 0.000 0.329 166 R C 0.970 177.285 176.300 0.026 0.000 1.014 166 R CA 0.206 56.356 56.100 0.083 0.000 0.907 166 R CB 1.107 31.492 30.300 0.141 0.000 1.146 166 R HN 0.167 nan 8.270 nan 0.000 0.499 167 A N 2.860 125.667 122.820 -0.022 0.000 1.940 167 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 167 A C 2.143 179.730 177.584 0.005 0.000 1.176 167 A CA 2.085 54.112 52.037 -0.016 0.000 0.631 167 A CB -0.291 18.687 19.000 -0.037 0.000 0.814 167 A HN 0.761 nan 8.150 nan 0.000 0.446 168 A N -0.391 122.435 122.820 0.011 0.000 1.972 168 A HA 0.192 4.510 4.320 -0.003 0.000 0.219 168 A C 2.429 180.037 177.584 0.040 0.000 1.169 168 A CA 1.909 53.959 52.037 0.021 0.000 0.635 168 A CB -0.805 18.208 19.000 0.021 0.000 0.810 168 A HN 1.019 nan 8.150 nan 0.000 0.446 169 A N -0.940 121.909 122.820 0.049 0.000 1.898 169 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 169 A C 2.458 180.080 177.584 0.063 0.000 1.181 169 A CA 1.956 54.031 52.037 0.063 0.000 0.620 169 A CB -0.894 18.142 19.000 0.061 0.000 0.819 169 A HN 0.521 nan 8.150 nan 0.000 0.442 170 S N -0.254 115.473 115.700 0.046 0.000 2.368 170 S HA -0.178 4.290 4.470 -0.003 0.000 0.225 170 S C 1.657 176.283 174.600 0.043 0.000 1.030 170 S CA 1.715 59.938 58.200 0.040 0.000 0.999 170 S CB -0.493 62.722 63.200 0.024 0.000 0.844 170 S HN 0.564 nan 8.310 nan 0.000 0.459 171 D N 0.711 121.132 120.400 0.034 0.000 2.097 171 D HA -0.083 4.556 4.640 -0.003 0.000 0.197 171 D C 2.099 178.422 176.300 0.039 0.000 0.984 171 D CA 1.078 55.094 54.000 0.026 0.000 0.826 171 D CB -0.659 40.147 40.800 0.011 0.000 0.973 171 D HN 0.381 nan 8.370 nan 0.000 0.460 172 Q N 0.220 120.058 119.800 0.062 0.000 2.096 172 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 172 Q C 1.991 178.114 176.000 0.205 0.000 0.982 172 Q CA 0.868 56.731 55.803 0.100 0.000 0.850 172 Q CB -0.477 28.351 28.738 0.149 0.000 0.901 172 Q HN 0.185 nan 8.270 nan 0.000 0.422 173 L N 0.630 121.976 121.223 0.205 0.000 2.046 173 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 173 L C 1.876 178.855 176.870 0.182 0.000 1.077 173 L CA 1.863 56.844 54.840 0.234 0.000 0.747 173 L CB -0.530 41.599 42.059 0.116 0.000 0.896 173 L HN 0.303 nan 8.230 nan 0.000 0.432 174 E N -0.584 119.675 120.200 0.099 0.000 2.118 174 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 174 E C 2.264 178.893 176.600 0.049 0.000 0.992 174 E CA 1.642 58.080 56.400 0.063 0.000 0.804 174 E CB -0.231 29.488 29.700 0.032 0.000 0.741 174 E HN 0.537 nan 8.360 nan 0.000 0.458 175 I N -0.253 120.326 120.570 0.015 0.000 2.179 175 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 175 I C 2.110 178.182 176.117 -0.077 0.000 1.088 175 I CA 1.275 62.530 61.300 -0.076 0.000 1.357 175 I CB -0.311 37.583 38.000 -0.177 0.000 1.051 175 I HN 0.210 nan 8.210 nan 0.000 0.409 176 W N 0.693 121.993 121.300 0.000 0.000 2.338 176 W HA -0.241 4.419 4.660 -0.001 0.000 0.304 176 W C 2.755 179.281 176.519 0.013 0.000 1.212 176 W CA 1.316 58.664 57.345 0.006 0.000 1.264 176 W CB -0.346 29.112 29.460 -0.003 0.000 1.142 176 W HN 0.101 nan 8.180 nan 0.000 0.512 177 A N 0.268 123.230 122.820 0.237 0.000 1.902 177 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 177 A C 1.758 179.403 177.584 0.103 0.000 1.181 177 A CA 2.102 54.225 52.037 0.143 0.000 0.623 177 A CB -0.953 18.103 19.000 0.093 0.000 0.818 177 A HN 0.336 nan 8.150 nan 0.000 0.443 178 E N 0.246 120.487 120.200 0.068 0.000 2.051 178 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 178 E C 2.081 178.704 176.600 0.039 0.000 0.991 178 E CA 1.788 58.209 56.400 0.035 0.000 0.799 178 E CB -0.345 29.356 29.700 0.002 0.000 0.748 178 E HN 0.575 nan 8.360 nan 0.000 0.449 179 R N -0.629 119.893 120.500 0.038 0.000 2.073 179 R HA -0.088 4.250 4.340 -0.003 0.000 0.234 179 R C 2.528 178.904 176.300 0.127 0.000 1.134 179 R CA 2.123 58.252 56.100 0.048 0.000 0.952 179 R CB -0.534 29.758 30.300 -0.012 0.000 0.850 179 R HN 0.505 nan 8.270 nan 0.000 0.433 180 T N -3.942 110.722 114.554 0.183 0.000 3.067 180 T HA 0.169 4.517 4.350 -0.003 0.000 0.257 180 T C 1.260 176.011 174.700 0.084 0.000 1.105 180 T CA 0.564 62.764 62.100 0.166 0.000 1.104 180 T CB 0.745 69.740 68.868 0.211 0.000 0.925 180 T HN 0.406 nan 8.240 nan 0.000 0.498 181 G N 0.460 109.308 108.800 0.081 0.000 2.140 181 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.211 181 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.211 181 G C 0.062 175.003 174.900 0.069 0.000 1.013 181 G CA -0.353 44.783 45.100 0.059 0.000 0.705 181 G HN 0.731 nan 8.290 nan 0.000 0.508 182 C N 0.112 119.461 119.300 0.081 0.000 2.351 182 C HA 0.735 5.193 4.460 -0.003 0.000 0.359 182 C C 0.739 175.775 174.990 0.077 0.000 1.193 182 C CA -0.748 58.322 59.018 0.087 0.000 2.270 182 C CB 1.364 29.147 27.740 0.073 0.000 2.369 182 C HN 0.593 nan 8.230 nan 0.000 0.553 183 E N 0.912 121.163 120.200 0.085 0.000 2.349 183 E HA 0.602 4.950 4.350 -0.003 0.000 0.265 183 E C -0.615 175.980 176.600 -0.010 0.000 1.064 183 E CA 0.002 56.431 56.400 0.048 0.000 0.886 183 E CB 0.770 30.516 29.700 0.076 0.000 1.036 183 E HN 0.554 nan 8.360 nan 0.000 0.413 184 I N 1.467 122.031 120.570 -0.010 0.000 2.569 184 I HA 0.299 4.467 4.170 -0.003 0.000 0.290 184 I C -1.415 174.685 176.117 -0.029 0.000 1.088 184 I CA -1.030 60.257 61.300 -0.022 0.000 1.047 184 I CB 1.420 39.426 38.000 0.010 0.000 1.237 184 I HN 0.178 nan 8.210 nan 0.000 0.421 185 V N 7.787 127.673 119.914 -0.047 0.000 2.406 185 V HA 0.356 4.474 4.120 -0.003 0.000 0.272 185 V C 0.044 176.126 176.094 -0.019 0.000 1.043 185 V CA -0.353 61.926 62.300 -0.036 0.000 0.915 185 V CB 1.083 32.875 31.823 -0.051 0.000 0.988 185 V HN 0.469 nan 8.190 nan 0.000 0.466 186 V N 3.448 123.357 119.914 -0.009 0.000 2.881 186 V HA 0.788 4.906 4.120 -0.003 0.000 0.316 186 V C 0.561 176.653 176.094 -0.002 0.000 1.070 186 V CA -0.895 61.403 62.300 -0.002 0.000 0.976 186 V CB 1.806 33.631 31.823 0.003 0.000 1.038 186 V HN 0.939 nan 8.190 nan 0.000 0.446 187 A N 1.580 124.400 122.820 0.000 0.000 2.371 187 A HA 0.606 4.924 4.320 -0.003 0.000 0.257 187 A C 0.453 178.036 177.584 -0.002 0.000 1.089 187 A CA 0.250 52.287 52.037 -0.000 0.000 0.794 187 A CB 0.145 19.146 19.000 0.002 0.000 1.029 187 A HN 1.258 nan 8.150 nan 0.000 0.488 188 E N 0.833 121.032 120.200 -0.002 0.000 2.001 188 E HA 0.523 4.871 4.350 -0.003 0.000 0.279 188 E C 0.577 177.174 176.600 -0.006 0.000 1.045 188 E CA 0.129 56.527 56.400 -0.004 0.000 0.833 188 E CB -0.079 29.619 29.700 -0.003 0.000 1.077 188 E HN 2.613 nan 8.360 nan 0.000 0.397 189 G N -0.073 108.722 108.800 -0.009 0.000 2.603 189 G HA2 0.269 4.227 3.960 -0.003 0.000 0.686 189 G HA3 0.269 4.227 3.960 -0.003 0.000 0.686 189 G C 0.481 175.370 174.900 -0.018 0.000 1.286 189 G CA 0.535 45.628 45.100 -0.013 0.000 0.871 189 G HN 1.073 nan 8.290 nan 0.000 0.568 190 D N -0.702 119.682 120.400 -0.027 0.000 2.333 190 D HA 0.563 5.201 4.640 -0.003 0.000 0.208 190 D C 1.634 177.908 176.300 -0.044 0.000 0.984 190 D CA 2.087 56.062 54.000 -0.041 0.000 0.873 190 D CB -0.134 40.633 40.800 -0.054 0.000 0.935 190 D HN 1.638 nan 8.370 nan 0.000 0.521 191 K N 0.136 120.519 120.400 -0.028 0.000 3.082 191 K HA 0.790 5.108 4.320 -0.003 0.000 0.203 191 K C 0.213 176.810 176.600 -0.005 0.000 1.177 191 K CA 0.229 56.505 56.287 -0.020 0.000 1.041 191 K CB 0.016 32.504 32.500 -0.019 0.000 1.312 191 K HN 0.768 nan 8.250 nan 0.000 0.526 192 A N 1.178 123.997 122.820 -0.001 0.000 2.302 192 A HA 0.611 4.929 4.320 -0.003 0.000 0.285 192 A C -0.051 177.543 177.584 0.016 0.000 1.105 192 A CA -0.550 51.490 52.037 0.006 0.000 0.816 192 A CB 0.385 19.388 19.000 0.004 0.000 1.067 192 A HN 0.450 nan 8.150 nan 0.000 0.489 193 K N 1.407 121.815 120.400 0.015 0.000 2.297 193 K HA 0.334 4.653 4.320 -0.003 0.000 0.286 193 K C 1.155 177.767 176.600 0.019 0.000 1.053 193 K CA 0.341 56.640 56.287 0.019 0.000 0.940 193 K CB 1.444 33.953 32.500 0.014 0.000 1.019 193 K HN 0.745 nan 8.250 nan 0.000 0.475 194 A N 3.606 126.442 122.820 0.026 0.000 1.883 194 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 194 A C 2.182 179.775 177.584 0.014 0.000 1.186 194 A CA 2.263 54.313 52.037 0.023 0.000 0.624 194 A CB -0.602 18.416 19.000 0.031 0.000 0.822 194 A HN 0.851 nan 8.150 nan 0.000 0.444 195 A N -1.146 121.682 122.820 0.013 0.000 1.948 195 A HA -0.132 4.186 4.320 -0.003 0.000 0.220 195 A C 2.290 179.877 177.584 0.005 0.000 1.177 195 A CA 2.461 54.503 52.037 0.009 0.000 0.636 195 A CB -1.257 17.749 19.000 0.009 0.000 0.815 195 A HN 0.478 nan 8.150 nan 0.000 0.449 196 T N -0.458 114.100 114.554 0.006 0.000 2.737 196 T HA -0.093 4.255 4.350 -0.003 0.000 0.265 196 T C 1.909 176.609 174.700 0.000 0.000 1.038 196 T CA 1.496 63.598 62.100 0.003 0.000 1.144 196 T CB -0.487 68.383 68.868 0.004 0.000 0.866 196 T HN 0.179 nan 8.240 nan 0.000 0.434 197 V N 1.549 121.463 119.914 0.001 0.000 2.287 197 V HA -0.143 3.975 4.120 -0.003 0.000 0.248 197 V C 2.484 178.571 176.094 -0.011 0.000 1.053 197 V CA 1.378 63.675 62.300 -0.004 0.000 1.027 197 V CB -0.733 31.089 31.823 -0.002 0.000 0.646 197 V HN 0.288 nan 8.190 nan 0.000 0.447 198 L N 0.088 121.306 121.223 -0.008 0.000 2.017 198 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 198 L C 2.759 179.620 176.870 -0.014 0.000 1.073 198 L CA 2.200 57.032 54.840 -0.014 0.000 0.745 198 L CB -1.270 40.784 42.059 -0.008 0.000 0.894 198 L HN 0.402 nan 8.230 nan 0.000 0.432 199 S N -0.557 115.138 115.700 -0.007 0.000 2.359 199 S HA -0.326 4.142 4.470 -0.003 0.000 0.223 199 S C 2.210 176.806 174.600 -0.008 0.000 1.039 199 S CA 2.047 60.245 58.200 -0.005 0.000 1.042 199 S CB -0.220 62.979 63.200 -0.001 0.000 0.915 199 S HN 0.428 nan 8.310 nan 0.000 0.439 200 K N 0.380 120.774 120.400 -0.009 0.000 2.097 200 K HA -0.043 4.275 4.320 -0.003 0.000 0.206 200 K C 2.159 178.745 176.600 -0.023 0.000 1.049 200 K CA 1.227 57.507 56.287 -0.011 0.000 0.933 200 K CB -0.526 31.968 32.500 -0.010 0.000 0.717 200 K HN 0.419 nan 8.250 nan 0.000 0.442 201 A N 0.459 123.258 122.820 -0.035 0.000 1.873 201 A HA -0.090 4.228 4.320 -0.003 0.000 0.215 201 A C 2.209 179.754 177.584 -0.064 0.000 1.186 201 A CA 1.589 53.588 52.037 -0.063 0.000 0.616 201 A CB -0.530 18.428 19.000 -0.069 0.000 0.823 201 A HN 0.169 nan 8.150 nan 0.000 0.442 202 V N -0.101 119.790 119.914 -0.037 0.000 2.379 202 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 202 V C 2.447 178.539 176.094 -0.004 0.000 1.044 202 V CA 2.182 64.468 62.300 -0.023 0.000 1.036 202 V CB -0.656 31.160 31.823 -0.012 0.000 0.664 202 V HN 0.614 nan 8.190 nan 0.000 0.453 203 K N 0.258 120.658 120.400 -0.001 0.000 2.034 203 K HA -0.293 4.025 4.320 -0.003 0.000 0.214 203 K C 2.403 179.015 176.600 0.020 0.000 1.051 203 K CA 2.310 58.603 56.287 0.010 0.000 0.931 203 K CB -0.227 32.277 32.500 0.007 0.000 0.715 203 K HN 0.332 nan 8.250 nan 0.000 0.446 204 R N -0.419 120.085 120.500 0.007 0.000 2.075 204 R HA -0.094 4.244 4.340 -0.003 0.000 0.232 204 R C 2.271 178.610 176.300 0.065 0.000 1.126 204 R CA 1.735 57.849 56.100 0.024 0.000 0.963 204 R CB -0.570 29.722 30.300 -0.013 0.000 0.858 204 R HN 0.350 nan 8.270 nan 0.000 0.435 205 G N 1.257 110.061 108.800 0.006 0.000 2.440 205 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.218 205 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.218 205 G C 1.372 176.385 174.900 0.187 0.000 1.154 205 G CA 1.025 46.173 45.100 0.081 0.000 0.767 205 G HN 0.413 nan 8.290 nan 0.000 0.552 206 K N 0.592 121.050 120.400 0.097 0.000 2.026 206 K HA -0.085 4.233 4.320 -0.003 0.000 0.208 206 K C 2.327 178.976 176.600 0.082 0.000 1.048 206 K CA 1.601 57.937 56.287 0.081 0.000 0.929 206 K CB -0.248 32.282 32.500 0.050 0.000 0.713 206 K HN 0.395 nan 8.250 nan 0.000 0.439 207 E N 0.361 120.608 120.200 0.080 0.000 2.106 207 E HA -0.152 4.197 4.350 -0.003 0.000 0.192 207 E C 1.106 177.752 176.600 0.077 0.000 0.984 207 E CA 1.184 57.624 56.400 0.066 0.000 0.806 207 E CB 0.122 29.856 29.700 0.056 0.000 0.750 207 E HN 0.476 nan 8.360 nan 0.000 0.458 208 E N -0.261 120.020 120.200 0.134 0.000 2.419 208 E HA 0.136 4.484 4.350 -0.003 0.000 0.190 208 E C 0.423 177.021 176.600 -0.003 0.000 1.040 208 E CA 0.149 56.612 56.400 0.105 0.000 0.900 208 E CB 0.766 30.602 29.700 0.226 0.000 1.054 208 E HN 0.295 nan 8.360 nan 0.000 0.462 209 G N 1.621 110.446 108.800 0.041 0.000 2.246 209 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.273 209 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.273 209 G C -0.339 174.521 174.900 -0.068 0.000 1.055 209 G CA -0.009 45.081 45.100 -0.016 0.000 0.851 209 G HN 0.290 nan 8.290 nan 0.000 0.500 210 Y N 0.387 120.693 120.300 0.011 0.000 2.346 210 Y HA 0.237 4.785 4.550 -0.005 0.000 0.330 210 Y C 1.754 177.660 175.900 0.010 0.000 1.178 210 Y CA 0.061 58.166 58.100 0.009 0.000 1.331 210 Y CB 0.703 39.167 38.460 0.006 0.000 1.253 210 Y HN 0.153 nan 8.280 nan 0.000 0.529 211 D N 1.259 121.746 120.400 0.146 0.000 2.097 211 D HA -0.055 4.584 4.640 -0.003 0.000 0.197 211 D C -0.246 176.109 176.300 0.091 0.000 0.984 211 D CA 1.399 55.454 54.000 0.092 0.000 0.826 211 D CB 0.232 41.069 40.800 0.061 0.000 0.973 211 D HN 0.150 nan 8.370 nan 0.000 0.460 212 V N 0.804 120.785 119.914 0.111 0.000 2.808 212 V HA 0.242 4.360 4.120 -0.003 0.000 0.308 212 V C -0.454 175.658 176.094 0.030 0.000 1.099 212 V CA -0.825 61.508 62.300 0.056 0.000 0.920 212 V CB 2.987 34.829 31.823 0.031 0.000 1.014 212 V HN -0.253 nan 8.190 nan 0.000 0.425 213 V N 5.732 125.641 119.914 -0.009 0.000 2.328 213 V HA 0.433 4.551 4.120 -0.003 0.000 0.278 213 V C -0.122 175.941 176.094 -0.052 0.000 1.021 213 V CA -0.447 61.818 62.300 -0.059 0.000 0.838 213 V CB 1.418 33.201 31.823 -0.066 0.000 0.999 213 V HN 0.610 nan 8.190 nan 0.000 0.447 214 L N 4.739 125.924 121.223 -0.063 0.000 2.261 214 L HA 0.396 4.734 4.340 -0.003 0.000 0.289 214 L C -0.427 176.403 176.870 -0.066 0.000 1.059 214 L CA -0.112 54.689 54.840 -0.065 0.000 0.816 214 L CB 0.928 42.941 42.059 -0.077 0.000 1.191 214 L HN 0.634 nan 8.230 nan 0.000 0.431 215 C N 2.163 121.429 119.300 -0.057 0.000 2.281 215 C HA 0.332 4.790 4.460 -0.003 0.000 0.325 215 C C 0.432 175.394 174.990 -0.046 0.000 1.282 215 C CA -0.931 58.059 59.018 -0.046 0.000 1.640 215 C CB 0.827 28.546 27.740 -0.034 0.000 2.288 215 C HN 0.612 nan 8.230 nan 0.000 0.507 216 D N 1.658 122.034 120.400 -0.039 0.000 2.312 216 D HA 0.603 5.241 4.640 -0.003 0.000 0.248 216 D C 0.296 176.588 176.300 -0.014 0.000 1.086 216 D CA 0.383 54.363 54.000 -0.034 0.000 0.948 216 D CB 1.497 42.281 40.800 -0.027 0.000 1.162 216 D HN 0.711 nan 8.370 nan 0.000 0.446 217 T N -1.846 112.704 114.554 -0.007 0.000 2.838 217 T HA 0.509 4.857 4.350 -0.003 0.000 0.292 217 T C -0.253 174.463 174.700 0.027 0.000 1.113 217 T CA -0.870 61.238 62.100 0.014 0.000 1.008 217 T CB 0.734 69.612 68.868 0.018 0.000 1.259 217 T HN 0.127 nan 8.240 nan 0.000 0.520 218 S N 0.201 115.925 115.700 0.041 0.000 2.549 218 S HA 0.512 4.980 4.470 -0.003 0.000 0.283 218 S C 0.672 175.278 174.600 0.010 0.000 1.320 218 S CA -0.282 57.951 58.200 0.055 0.000 1.058 218 S CB 0.124 63.365 63.200 0.069 0.000 0.882 218 S HN 1.029 nan 8.310 nan 0.000 0.498 219 G N 2.938 111.752 108.800 0.023 0.000 2.335 219 G HA2 0.569 4.527 3.960 -0.003 0.000 0.316 219 G HA3 0.569 4.527 3.960 -0.003 0.000 0.316 219 G C -0.467 174.353 174.900 -0.135 0.000 1.129 219 G CA -0.748 44.342 45.100 -0.016 0.000 0.899 219 G HN 0.589 nan 8.290 nan 0.000 0.448 220 R N 1.730 122.114 120.500 -0.194 0.000 2.888 220 R HA 0.352 4.690 4.340 -0.003 0.000 0.266 220 R C 0.692 176.877 176.300 -0.193 0.000 1.020 220 R CA -1.009 54.884 56.100 -0.345 0.000 0.963 220 R CB 1.849 31.873 30.300 -0.461 0.000 1.197 220 R HN 0.417 nan 8.270 nan 0.000 0.481 221 L N 1.229 122.310 121.223 -0.237 0.000 2.012 221 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 221 L C 0.304 177.128 176.870 -0.077 0.000 1.073 221 L CA 2.053 56.805 54.840 -0.147 0.000 0.748 221 L CB -0.531 41.426 42.059 -0.170 0.000 0.891 221 L HN 0.780 nan 8.230 nan 0.000 0.431 222 H N -4.529 114.516 119.070 -0.042 0.000 3.016 222 H HA 0.521 5.075 4.556 -0.003 0.000 0.362 222 H C -0.199 175.092 175.328 -0.062 0.000 1.233 222 H CA -0.924 55.107 56.048 -0.028 0.000 1.124 222 H CB -0.407 29.340 29.762 -0.025 0.000 1.850 222 H HN -0.008 nan 8.280 nan 0.000 0.549 223 T N 0.796 115.432 114.554 0.136 0.000 2.908 223 T HA 0.327 4.675 4.350 -0.003 0.000 0.325 223 T C 0.149 174.895 174.700 0.077 0.000 1.092 223 T CA 0.113 62.201 62.100 -0.020 0.000 1.125 223 T CB -0.025 68.733 68.868 -0.184 0.000 1.016 223 T HN 1.018 nan 8.240 nan 0.000 0.550 224 N N -1.312 117.363 118.700 -0.042 0.000 3.116 224 N HA 0.298 5.036 4.740 -0.003 0.000 0.244 224 N C 0.859 176.327 175.510 -0.069 0.000 1.485 224 N CA -0.497 52.543 53.050 -0.017 0.000 0.884 224 N CB -0.242 38.264 38.487 0.032 0.000 1.415 224 N HN 0.504 nan 8.380 nan 0.000 0.524 225 Y N -0.727 119.545 120.300 -0.048 0.000 2.165 225 Y HA -0.154 4.395 4.550 -0.003 0.000 0.286 225 Y C 2.701 178.570 175.900 -0.052 0.000 1.155 225 Y CA 2.795 60.864 58.100 -0.051 0.000 1.164 225 Y CB -1.175 37.266 38.460 -0.032 0.000 0.978 225 Y HN 0.750 nan 8.280 nan 0.000 0.513 226 S N -0.424 115.249 115.700 -0.045 0.000 2.356 226 S HA -0.166 4.302 4.470 -0.003 0.000 0.223 226 S C 2.250 176.815 174.600 -0.057 0.000 1.032 226 S CA 1.603 59.779 58.200 -0.040 0.000 1.005 226 S CB -0.819 62.362 63.200 -0.031 0.000 0.867 226 S HN 0.701 nan 8.310 nan 0.000 0.449 227 L N 1.789 122.956 121.223 -0.093 0.000 2.013 227 L HA -0.082 4.256 4.340 -0.003 0.000 0.212 227 L C 2.231 179.053 176.870 -0.081 0.000 1.073 227 L CA 2.157 56.936 54.840 -0.101 0.000 0.753 227 L CB -0.813 41.164 42.059 -0.137 0.000 0.890 227 L HN 0.319 nan 8.230 nan 0.000 0.432 228 M N -0.863 118.671 119.600 -0.111 0.000 2.132 228 M HA -0.145 4.333 4.480 -0.003 0.000 0.263 228 M C 2.211 178.479 176.300 -0.054 0.000 1.065 228 M CA 1.391 56.626 55.300 -0.108 0.000 1.122 228 M CB -1.394 31.119 32.600 -0.144 0.000 1.365 228 M HN 0.359 nan 8.290 nan 0.000 0.411 229 E N 0.297 120.470 120.200 -0.045 0.000 2.097 229 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 229 E C 2.002 178.594 176.600 -0.013 0.000 1.000 229 E CA 1.537 57.922 56.400 -0.025 0.000 0.804 229 E CB -0.154 29.534 29.700 -0.020 0.000 0.740 229 E HN 0.576 nan 8.360 nan 0.000 0.454 230 E N 0.576 120.768 120.200 -0.012 0.000 2.051 230 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 230 E C 2.269 178.874 176.600 0.009 0.000 0.991 230 E CA 0.763 57.164 56.400 0.001 0.000 0.799 230 E CB 0.002 29.703 29.700 0.003 0.000 0.748 230 E HN 0.196 nan 8.360 nan 0.000 0.449 231 L N 0.551 121.780 121.223 0.011 0.000 2.093 231 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 231 L C 2.532 179.415 176.870 0.021 0.000 1.085 231 L CA 0.786 55.644 54.840 0.030 0.000 0.755 231 L CB -0.372 41.724 42.059 0.062 0.000 0.904 231 L HN 0.243 nan 8.230 nan 0.000 0.435 232 I N 0.199 120.774 120.570 0.009 0.000 2.163 232 I HA -0.301 3.867 4.170 -0.003 0.000 0.243 232 I C 2.839 178.960 176.117 0.007 0.000 1.085 232 I CA 1.266 62.570 61.300 0.006 0.000 1.347 232 I CB -0.513 37.485 38.000 -0.003 0.000 1.044 232 I HN 0.206 nan 8.210 nan 0.000 0.408 233 A N -0.230 122.593 122.820 0.005 0.000 1.978 233 A HA -0.249 4.069 4.320 -0.003 0.000 0.220 233 A C 2.436 180.025 177.584 0.008 0.000 1.170 233 A CA 1.911 53.952 52.037 0.006 0.000 0.636 233 A CB -1.178 17.826 19.000 0.006 0.000 0.810 233 A HN 0.558 nan 8.150 nan 0.000 0.448 234 C N -0.576 118.730 119.300 0.011 0.000 2.466 234 C HA -0.035 4.423 4.460 -0.003 0.000 0.278 234 C C 2.795 177.791 174.990 0.009 0.000 1.288 234 C CA 1.375 60.399 59.018 0.010 0.000 1.722 234 C CB -0.845 26.903 27.740 0.014 0.000 2.017 234 C HN 0.850 nan 8.230 nan 0.000 0.488 235 K N 1.463 121.869 120.400 0.011 0.000 2.155 235 K HA -0.125 4.193 4.320 -0.003 0.000 0.203 235 K C 2.017 178.621 176.600 0.008 0.000 1.052 235 K CA 1.524 57.817 56.287 0.010 0.000 0.948 235 K CB -0.330 32.178 32.500 0.013 0.000 0.728 235 K HN 0.397 nan 8.250 nan 0.000 0.448 236 K N 0.499 120.904 120.400 0.007 0.000 2.057 236 K HA -0.102 4.216 4.320 -0.003 0.000 0.207 236 K C 2.076 178.679 176.600 0.006 0.000 1.049 236 K CA 1.296 57.587 56.287 0.006 0.000 0.931 236 K CB -0.263 32.240 32.500 0.005 0.000 0.714 236 K HN 0.292 nan 8.250 nan 0.000 0.440 237 A N 0.931 123.755 122.820 0.005 0.000 1.898 237 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 237 A C 2.225 179.811 177.584 0.004 0.000 1.181 237 A CA 1.661 53.700 52.037 0.005 0.000 0.620 237 A CB -0.737 18.266 19.000 0.004 0.000 0.819 237 A HN 0.304 nan 8.150 nan 0.000 0.442 238 V N -1.892 118.024 119.914 0.003 0.000 2.515 238 V HA 0.008 4.126 4.120 -0.003 0.000 0.250 238 V C 2.287 178.384 176.094 0.005 0.000 1.058 238 V CA 1.965 64.266 62.300 0.002 0.000 1.064 238 V CB -1.633 30.190 31.823 -0.000 0.000 0.675 238 V HN 0.377 nan 8.190 nan 0.000 0.461 239 G N 0.034 108.837 108.800 0.006 0.000 2.422 239 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 239 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 239 G C 1.540 176.445 174.900 0.008 0.000 1.140 239 G CA 0.938 46.042 45.100 0.007 0.000 0.775 239 G HN 0.540 nan 8.290 nan 0.000 0.545 240 K N 0.260 120.665 120.400 0.007 0.000 2.147 240 K HA 0.067 4.386 4.320 -0.003 0.000 0.205 240 K C 2.266 178.871 176.600 0.009 0.000 1.049 240 K CA 0.943 57.235 56.287 0.007 0.000 0.936 240 K CB -0.248 32.256 32.500 0.006 0.000 0.722 240 K HN 0.430 nan 8.250 nan 0.000 0.446 241 I N -0.817 119.759 120.570 0.009 0.000 2.429 241 I HA -0.022 4.146 4.170 -0.003 0.000 0.247 241 I C -0.001 176.124 176.117 0.013 0.000 1.099 241 I CA 0.177 61.483 61.300 0.010 0.000 1.422 241 I CB 0.462 38.467 38.000 0.008 0.000 1.112 241 I HN -0.217 nan 8.210 nan 0.000 0.430 242 V N 0.679 120.601 119.914 0.013 0.000 2.487 242 V HA 0.206 4.324 4.120 -0.003 0.000 0.298 242 V C 0.043 176.146 176.094 0.015 0.000 1.028 242 V CA -0.704 61.606 62.300 0.017 0.000 0.860 242 V CB 1.720 33.554 31.823 0.018 0.000 0.991 242 V HN 0.171 nan 8.190 nan 0.000 0.427 243 S N 3.571 119.281 115.700 0.017 0.000 2.525 243 S HA 0.417 4.885 4.470 -0.003 0.000 0.285 243 S C 1.335 175.944 174.600 0.016 0.000 1.283 243 S CA 1.068 59.278 58.200 0.016 0.000 1.072 243 S CB 0.086 63.297 63.200 0.018 0.000 0.867 243 S HN 1.899 nan 8.310 nan 0.000 0.492 244 G N 2.998 111.806 108.800 0.014 0.000 2.217 244 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.246 244 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.246 244 G C 0.304 175.210 174.900 0.010 0.000 0.990 244 G CA 0.092 45.200 45.100 0.012 0.000 0.627 244 G HN 1.442 nan 8.290 nan 0.000 0.522 245 A N 1.340 124.166 122.820 0.009 0.000 2.462 245 A HA 0.659 4.978 4.320 -0.003 0.000 0.243 245 A C -1.494 176.093 177.584 0.005 0.000 1.076 245 A CA -0.358 51.683 52.037 0.007 0.000 0.773 245 A CB 0.291 19.295 19.000 0.006 0.000 1.010 245 A HN 0.241 nan 8.150 nan 0.000 0.493 246 P HA 0.272 nan 4.420 nan 0.000 0.277 246 P C -0.046 177.255 177.300 0.000 0.000 1.240 246 P CA -0.511 62.589 63.100 0.000 0.000 0.798 246 P CB 0.675 32.374 31.700 -0.002 0.000 0.979 247 N N 0.008 118.707 118.700 -0.002 0.000 2.188 247 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 247 N C 0.173 175.680 175.510 -0.005 0.000 1.018 247 N CA 1.292 54.339 53.050 -0.005 0.000 0.858 247 N CB 0.035 38.517 38.487 -0.010 0.000 0.989 247 N HN 0.496 nan 8.380 nan 0.000 0.426 248 E N -0.149 120.048 120.200 -0.005 0.000 2.292 248 E HA 0.367 4.716 4.350 -0.003 0.000 0.272 248 E C -0.885 175.710 176.600 -0.008 0.000 0.881 248 E CA -0.390 56.008 56.400 -0.003 0.000 0.754 248 E CB 2.510 32.212 29.700 0.004 0.000 1.201 248 E HN 0.012 nan 8.360 nan 0.000 0.425 249 I N 3.614 124.179 120.570 -0.010 0.000 2.420 249 I HA 0.291 4.459 4.170 -0.003 0.000 0.282 249 I C -0.486 175.610 176.117 -0.035 0.000 1.019 249 I CA -0.483 60.806 61.300 -0.018 0.000 1.130 249 I CB 0.915 38.914 38.000 -0.002 0.000 1.262 249 I HN 0.206 nan 8.210 nan 0.000 0.454 250 L N 6.473 127.666 121.223 -0.051 0.000 2.272 250 L HA 0.453 4.791 4.340 -0.003 0.000 0.289 250 L C -0.464 176.329 176.870 -0.129 0.000 1.032 250 L CA -0.757 54.044 54.840 -0.065 0.000 0.810 250 L CB 1.587 43.625 42.059 -0.035 0.000 1.205 250 L HN 0.426 nan 8.230 nan 0.000 0.422 251 L N 5.185 126.308 121.223 -0.166 0.000 2.264 251 L HA 0.437 4.775 4.340 -0.003 0.000 0.289 251 L C -0.361 176.373 176.870 -0.227 0.000 1.044 251 L CA -0.062 54.607 54.840 -0.286 0.000 0.807 251 L CB 1.472 43.321 42.059 -0.351 0.000 1.192 251 L HN 0.258 nan 8.230 nan 0.000 0.425 252 V N 6.918 126.691 119.914 -0.235 0.000 2.407 252 V HA 0.448 4.567 4.120 -0.003 0.000 0.278 252 V C 0.083 176.076 176.094 -0.167 0.000 1.037 252 V CA -0.424 61.775 62.300 -0.169 0.000 0.900 252 V CB 1.179 32.915 31.823 -0.144 0.000 0.983 252 V HN 0.627 nan 8.190 nan 0.000 0.459 253 L N 3.305 124.453 121.223 -0.126 0.000 2.410 253 L HA 0.485 4.823 4.340 -0.003 0.000 0.270 253 L C -0.392 176.434 176.870 -0.073 0.000 0.983 253 L CA -0.740 54.041 54.840 -0.100 0.000 0.822 253 L CB 2.214 44.213 42.059 -0.100 0.000 1.285 253 L HN 0.523 nan 8.230 nan 0.000 0.409 254 D N 2.069 122.437 120.400 -0.053 0.000 2.389 254 D HA 0.027 4.665 4.640 -0.003 0.000 0.263 254 D C 1.275 177.552 176.300 -0.039 0.000 1.255 254 D CA 0.420 54.395 54.000 -0.041 0.000 0.914 254 D CB 1.770 42.554 40.800 -0.026 0.000 1.116 254 D HN 0.690 nan 8.370 nan 0.000 0.502 255 G N 4.285 113.059 108.800 -0.044 0.000 2.479 255 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.220 255 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.220 255 G C 1.294 176.183 174.900 -0.019 0.000 1.115 255 G CA 0.129 45.210 45.100 -0.033 0.000 0.757 255 G HN 0.533 nan 8.290 nan 0.000 0.560 256 N N 0.589 119.275 118.700 -0.024 0.000 2.515 256 N HA -0.073 4.666 4.740 -0.003 0.000 0.185 256 N C 2.221 177.726 175.510 -0.008 0.000 1.109 256 N CA 1.367 54.408 53.050 -0.015 0.000 0.903 256 N CB -0.115 38.361 38.487 -0.019 0.000 0.969 256 N HN 0.496 nan 8.380 nan 0.000 0.450 257 T N -2.485 112.062 114.554 -0.011 0.000 3.118 257 T HA 0.221 4.569 4.350 -0.003 0.000 0.260 257 T C 1.378 176.074 174.700 -0.007 0.000 1.139 257 T CA 0.373 62.470 62.100 -0.006 0.000 1.085 257 T CB -0.019 68.846 68.868 -0.005 0.000 0.934 257 T HN 0.267 nan 8.240 nan 0.000 0.518 258 G N 2.353 111.147 108.800 -0.010 0.000 2.627 258 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.312 258 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.312 258 G C 0.705 175.593 174.900 -0.021 0.000 1.299 258 G CA 0.396 45.488 45.100 -0.014 0.000 0.989 258 G HN 0.499 nan 8.290 nan 0.000 0.547 259 L N 1.168 122.381 121.223 -0.016 0.000 2.353 259 L HA -0.048 4.290 4.340 -0.003 0.000 0.220 259 L C 2.439 179.304 176.870 -0.007 0.000 1.133 259 L CA 1.136 55.967 54.840 -0.014 0.000 0.798 259 L CB -0.416 41.642 42.059 -0.003 0.000 0.922 259 L HN 0.445 nan 8.230 nan 0.000 0.445 260 N N 0.560 119.258 118.700 -0.004 0.000 2.609 260 N HA -0.126 4.612 4.740 -0.003 0.000 0.190 260 N C 1.763 177.276 175.510 0.003 0.000 1.157 260 N CA 0.918 53.968 53.050 0.001 0.000 0.918 260 N CB -0.008 38.480 38.487 0.003 0.000 0.978 260 N HN 0.587 nan 8.380 nan 0.000 0.448 261 M N -2.125 117.473 119.600 -0.004 0.000 2.447 261 M HA 0.113 4.591 4.480 -0.003 0.000 0.264 261 M C 1.202 177.506 176.300 0.006 0.000 1.095 261 M CA 0.780 56.079 55.300 -0.002 0.000 1.125 261 M CB -0.116 32.469 32.600 -0.024 0.000 1.389 261 M HN -0.184 nan 8.290 nan 0.000 0.459 262 L N 1.237 122.460 121.223 -0.001 0.000 2.017 262 L HA -0.005 4.334 4.340 -0.003 0.000 0.208 262 L C -0.397 176.483 176.870 0.017 0.000 1.073 262 L CA 2.089 56.930 54.840 0.002 0.000 0.745 262 L CB -2.164 39.893 42.059 -0.004 0.000 0.894 262 L HN 0.191 nan 8.230 nan 0.000 0.432 263 P HA -0.211 nan 4.420 nan 0.000 0.216 263 P C 1.677 178.998 177.300 0.035 0.000 1.150 263 P CA 1.294 64.404 63.100 0.016 0.000 0.837 263 P CB 0.053 31.756 31.700 0.005 0.000 0.786 264 Q N -0.842 118.996 119.800 0.063 0.000 2.049 264 Q HA -0.094 4.244 4.340 -0.003 0.000 0.198 264 Q C 2.112 178.256 176.000 0.240 0.000 0.971 264 Q CA 1.450 57.335 55.803 0.136 0.000 0.833 264 Q CB -0.555 28.283 28.738 0.166 0.000 0.896 264 Q HN 0.072 nan 8.270 nan 0.000 0.434 265 A N 1.194 124.105 122.820 0.153 0.000 1.940 265 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 265 A C 2.047 179.705 177.584 0.124 0.000 1.176 265 A CA 1.648 53.762 52.037 0.129 0.000 0.631 265 A CB -0.636 18.379 19.000 0.025 0.000 0.814 265 A HN 0.369 nan 8.150 nan 0.000 0.446 266 R N -0.301 120.243 120.500 0.074 0.000 2.096 266 R HA -0.179 4.159 4.340 -0.003 0.000 0.235 266 R C 2.179 178.505 176.300 0.045 0.000 1.127 266 R CA 1.792 57.919 56.100 0.046 0.000 0.968 266 R CB -0.264 30.049 30.300 0.021 0.000 0.861 266 R HN 0.737 nan 8.270 nan 0.000 0.440 267 E N -0.465 119.757 120.200 0.037 0.000 2.028 267 E HA -0.195 4.153 4.350 -0.003 0.000 0.191 267 E C 1.703 178.274 176.600 -0.049 0.000 0.988 267 E CA 1.376 57.753 56.400 -0.038 0.000 0.799 267 E CB -0.170 29.464 29.700 -0.109 0.000 0.755 267 E HN 0.311 nan 8.360 nan 0.000 0.447 268 F N 1.206 121.144 119.950 -0.020 0.000 2.120 268 F HA -0.216 4.309 4.527 -0.003 0.000 0.300 268 F C 2.399 178.187 175.800 -0.020 0.000 1.095 268 F CA 1.622 59.609 58.000 -0.021 0.000 1.249 268 F CB -0.472 38.513 39.000 -0.025 0.000 0.995 268 F HN 0.148 nan 8.300 nan 0.000 0.480 269 N N 0.459 119.259 118.700 0.166 0.000 2.106 269 N HA -0.197 4.542 4.740 -0.003 0.000 0.188 269 N C 1.777 177.315 175.510 0.046 0.000 1.029 269 N CA 1.723 54.825 53.050 0.087 0.000 0.848 269 N CB -0.313 38.208 38.487 0.057 0.000 1.007 269 N HN 0.524 nan 8.380 nan 0.000 0.423 270 E N -0.719 119.497 120.200 0.027 0.000 2.285 270 E HA -0.047 4.301 4.350 -0.003 0.000 0.194 270 E C 1.591 178.189 176.600 -0.003 0.000 0.997 270 E CA 0.773 57.178 56.400 0.007 0.000 0.845 270 E CB -0.059 29.640 29.700 -0.002 0.000 0.782 270 E HN 0.121 nan 8.360 nan 0.000 0.491 271 V N 0.931 120.837 119.914 -0.013 0.000 2.426 271 V HA -0.115 4.003 4.120 -0.003 0.000 0.242 271 V C 2.127 178.220 176.094 -0.003 0.000 1.036 271 V CA 1.068 63.352 62.300 -0.027 0.000 1.044 271 V CB 0.495 32.272 31.823 -0.076 0.000 0.688 271 V HN 0.178 nan 8.190 nan 0.000 0.462 272 V N -0.825 119.106 119.914 0.028 0.000 2.788 272 V HA 0.525 4.643 4.120 -0.003 0.000 0.241 272 V C 1.070 177.192 176.094 0.047 0.000 1.083 272 V CA 0.986 63.316 62.300 0.050 0.000 1.103 272 V CB 0.102 31.991 31.823 0.109 0.000 0.800 272 V HN 0.710 nan 8.190 nan 0.000 0.476 273 G N 1.910 110.743 108.800 0.055 0.000 2.780 273 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.364 273 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.364 273 G C -0.689 174.233 174.900 0.036 0.000 1.045 273 G CA -0.707 44.415 45.100 0.038 0.000 1.202 273 G HN 0.118 nan 8.290 nan 0.000 0.534 274 I N 2.159 122.750 120.570 0.035 0.000 2.396 274 I HA 0.430 4.598 4.170 -0.003 0.000 0.292 274 I C 1.801 177.916 176.117 -0.003 0.000 0.999 274 I CA 0.236 61.543 61.300 0.012 0.000 1.310 274 I CB 1.133 39.134 38.000 0.002 0.000 1.404 274 I HN 0.657 nan 8.210 nan 0.000 0.496 275 T N 0.831 115.379 114.554 -0.011 0.000 2.990 275 T HA 0.393 4.741 4.350 -0.003 0.000 0.250 275 T C 0.631 175.318 174.700 -0.021 0.000 1.041 275 T CA 0.054 62.147 62.100 -0.012 0.000 1.010 275 T CB 0.463 69.327 68.868 -0.007 0.000 1.003 275 T HN 0.765 nan 8.240 nan 0.000 0.499 276 G N 0.652 109.435 108.800 -0.029 0.000 2.703 276 G HA2 0.581 4.539 3.960 -0.003 0.000 0.294 276 G HA3 0.581 4.539 3.960 -0.003 0.000 0.294 276 G C -1.817 173.050 174.900 -0.055 0.000 1.451 276 G CA -1.011 44.067 45.100 -0.036 0.000 0.869 276 G HN 0.317 nan 8.290 nan 0.000 0.516 277 L N 0.933 122.108 121.223 -0.080 0.000 2.331 277 L HA 0.653 4.991 4.340 -0.003 0.000 0.275 277 L C -0.301 176.522 176.870 -0.078 0.000 1.022 277 L CA -0.978 53.799 54.840 -0.106 0.000 0.812 277 L CB 2.083 44.052 42.059 -0.151 0.000 1.257 277 L HN 0.305 nan 8.230 nan 0.000 0.435 278 I N 3.772 124.299 120.570 -0.072 0.000 2.410 278 I HA 0.362 4.531 4.170 -0.003 0.000 0.286 278 I C -0.768 175.302 176.117 -0.079 0.000 1.009 278 I CA -0.403 60.878 61.300 -0.032 0.000 1.111 278 I CB 1.844 39.837 38.000 -0.012 0.000 1.262 278 I HN 0.352 nan 8.210 nan 0.000 0.443 279 L N 6.450 127.621 121.223 -0.087 0.000 2.287 279 L HA 0.553 4.891 4.340 -0.003 0.000 0.287 279 L C 0.360 177.199 176.870 -0.053 0.000 1.022 279 L CA -0.424 54.363 54.840 -0.088 0.000 0.814 279 L CB 1.628 43.614 42.059 -0.121 0.000 1.217 279 L HN 0.610 nan 8.230 nan 0.000 0.420 280 T N -1.382 113.139 114.554 -0.056 0.000 2.927 280 T HA 0.468 4.817 4.350 -0.003 0.000 0.286 280 T C 0.240 174.906 174.700 -0.057 0.000 1.040 280 T CA -0.831 61.239 62.100 -0.050 0.000 1.010 280 T CB 1.714 70.551 68.868 -0.051 0.000 1.177 280 T HN 0.560 nan 8.240 nan 0.000 0.546 281 K N -0.464 119.902 120.400 -0.055 0.000 3.274 281 K HA -0.154 4.164 4.320 -0.003 0.000 0.300 281 K C 0.935 177.478 176.600 -0.095 0.000 1.230 281 K CA 0.601 56.852 56.287 -0.059 0.000 0.884 281 K CB -2.556 29.918 32.500 -0.044 0.000 1.242 281 K HN 0.709 nan 8.250 nan 0.000 0.467 282 L N 1.507 122.647 121.223 -0.138 0.000 2.478 282 L HA -0.065 4.273 4.340 -0.003 0.000 0.223 282 L C 0.357 177.023 176.870 -0.341 0.000 1.140 282 L CA 0.424 55.105 54.840 -0.265 0.000 0.842 282 L CB -0.286 41.555 42.059 -0.363 0.000 0.953 282 L HN 0.168 nan 8.230 nan 0.000 0.452 283 D N 1.383 121.657 120.400 -0.210 0.000 2.479 283 D HA 0.068 4.706 4.640 -0.003 0.000 0.257 283 D C 1.225 177.441 176.300 -0.140 0.000 1.230 283 D CA 0.928 54.830 54.000 -0.164 0.000 0.912 283 D CB 0.366 41.115 40.800 -0.085 0.000 1.130 283 D HN 0.265 nan 8.370 nan 0.000 0.515 284 G N 1.646 110.356 108.800 -0.150 0.000 2.132 284 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.234 284 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.234 284 G C 0.343 175.196 174.900 -0.078 0.000 0.989 284 G CA 0.245 45.293 45.100 -0.087 0.000 0.676 284 G HN 0.831 nan 8.290 nan 0.000 0.522 285 S N -0.338 115.283 115.700 -0.132 0.000 2.584 285 S HA 0.695 5.163 4.470 -0.003 0.000 0.273 285 S C 1.233 175.857 174.600 0.040 0.000 1.311 285 S CA 0.782 58.949 58.200 -0.055 0.000 1.034 285 S CB 1.432 64.582 63.200 -0.083 0.000 0.939 285 S HN 1.656 nan 8.310 nan 0.000 0.513 286 A N 4.381 127.229 122.820 0.046 0.000 2.465 286 A HA 0.377 4.695 4.320 -0.003 0.000 0.255 286 A C 1.014 178.637 177.584 0.065 0.000 1.274 286 A CA -0.409 51.663 52.037 0.058 0.000 0.920 286 A CB -0.005 19.016 19.000 0.035 0.000 1.033 286 A HN 0.833 nan 8.150 nan 0.000 0.516 287 R N -0.442 120.110 120.500 0.085 0.000 2.700 287 R HA 0.162 4.500 4.340 -0.003 0.000 0.377 287 R C 1.568 177.901 176.300 0.055 0.000 1.130 287 R CA 0.338 56.469 56.100 0.052 0.000 1.055 287 R CB 0.307 30.627 30.300 0.034 0.000 1.387 287 R HN 0.373 nan 8.270 nan 0.000 0.580 288 G N 0.536 109.397 108.800 0.101 0.000 2.485 288 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.221 288 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.221 288 G C 1.365 176.134 174.900 -0.217 0.000 1.115 288 G CA 0.951 46.078 45.100 0.044 0.000 0.751 288 G HN 0.464 nan 8.290 nan 0.000 0.567 289 G N 0.421 108.920 108.800 -0.503 0.000 2.470 289 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 289 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 289 G C 1.989 176.499 174.900 -0.650 0.000 1.121 289 G CA 1.561 45.902 45.100 -1.265 0.000 0.766 289 G HN 0.758 nan 8.290 nan 0.000 0.553 290 C N -0.548 118.573 119.300 -0.298 0.000 2.446 290 C HA 0.114 4.572 4.460 -0.003 0.000 0.279 290 C C 2.706 177.585 174.990 -0.185 0.000 1.366 290 C CA 0.534 59.446 59.018 -0.178 0.000 1.763 290 C CB -1.145 26.540 27.740 -0.091 0.000 1.929 290 C HN 0.177 nan 8.230 nan 0.000 0.509 291 V N 1.909 121.692 119.914 -0.218 0.000 2.287 291 V HA -0.205 3.914 4.120 -0.003 0.000 0.248 291 V C 2.859 178.786 176.094 -0.277 0.000 1.053 291 V CA 2.496 64.600 62.300 -0.327 0.000 1.027 291 V CB -0.807 30.660 31.823 -0.592 0.000 0.646 291 V HN 0.555 nan 8.190 nan 0.000 0.447 292 V N -0.273 119.524 119.914 -0.195 0.000 2.307 292 V HA -0.222 3.897 4.120 -0.003 0.000 0.245 292 V C 2.538 178.602 176.094 -0.050 0.000 1.045 292 V CA 2.185 64.450 62.300 -0.059 0.000 1.024 292 V CB -0.860 31.002 31.823 0.065 0.000 0.651 292 V HN 0.537 nan 8.190 nan 0.000 0.449 293 S N -0.173 115.475 115.700 -0.086 0.000 2.365 293 S HA -0.220 4.249 4.470 -0.003 0.000 0.225 293 S C 2.023 176.597 174.600 -0.043 0.000 1.039 293 S CA 1.732 59.910 58.200 -0.037 0.000 1.033 293 S CB -0.455 62.716 63.200 -0.048 0.000 0.887 293 S HN 0.377 nan 8.310 nan 0.000 0.447 294 V N 1.497 121.363 119.914 -0.080 0.000 2.358 294 V HA -0.107 4.011 4.120 -0.003 0.000 0.246 294 V C 2.117 178.167 176.094 -0.072 0.000 1.047 294 V CA 1.482 63.737 62.300 -0.075 0.000 1.035 294 V CB -0.354 31.410 31.823 -0.098 0.000 0.658 294 V HN 0.364 nan 8.190 nan 0.000 0.452 295 V N 1.152 121.010 119.914 -0.094 0.000 2.261 295 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 295 V C 2.567 178.643 176.094 -0.031 0.000 1.047 295 V CA 2.512 64.767 62.300 -0.076 0.000 1.015 295 V CB -0.785 30.987 31.823 -0.086 0.000 0.642 295 V HN 0.883 nan 8.190 nan 0.000 0.446 296 E N 0.740 120.933 120.200 -0.011 0.000 2.152 296 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 296 E C 1.912 178.516 176.600 0.007 0.000 0.983 296 E CA 1.687 58.093 56.400 0.010 0.000 0.818 296 E CB -0.401 29.320 29.700 0.034 0.000 0.758 296 E HN 0.573 nan 8.360 nan 0.000 0.467 297 E N 0.618 120.819 120.200 0.001 0.000 2.072 297 E HA -0.040 4.309 4.350 -0.003 0.000 0.191 297 E C 1.666 178.266 176.600 -0.001 0.000 0.985 297 E CA 1.494 57.895 56.400 0.003 0.000 0.801 297 E CB -0.123 29.577 29.700 0.001 0.000 0.750 297 E HN 0.475 nan 8.360 nan 0.000 0.452 298 L N -1.631 119.587 121.223 -0.009 0.000 2.664 298 L HA 0.356 4.694 4.340 -0.003 0.000 0.233 298 L C 1.356 178.221 176.870 -0.009 0.000 1.113 298 L CA 0.238 55.074 54.840 -0.007 0.000 0.896 298 L CB 0.337 42.391 42.059 -0.009 0.000 1.163 298 L HN 0.391 nan 8.230 nan 0.000 0.497 299 G N 1.551 110.345 108.800 -0.012 0.000 2.168 299 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 299 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 299 G C 0.175 175.065 174.900 -0.017 0.000 0.997 299 G CA 0.197 45.291 45.100 -0.010 0.000 0.708 299 G HN 0.329 nan 8.290 nan 0.000 0.520 300 I N 1.470 122.023 120.570 -0.029 0.000 2.359 300 I HA 0.369 4.537 4.170 -0.003 0.000 0.294 300 I C -1.949 174.132 176.117 -0.060 0.000 0.987 300 I CA -2.617 58.660 61.300 -0.039 0.000 1.225 300 I CB 1.726 39.701 38.000 -0.042 0.000 1.366 300 I HN -0.148 nan 8.210 nan 0.000 0.466 301 P HA 0.137 nan 4.420 nan 0.000 0.275 301 P C -0.554 176.672 177.300 -0.122 0.000 1.228 301 P CA -0.331 62.729 63.100 -0.067 0.000 0.786 301 P CB 0.768 32.445 31.700 -0.038 0.000 0.927 302 V N 4.360 124.147 119.914 -0.212 0.000 2.455 302 V HA 0.089 4.207 4.120 -0.003 0.000 0.273 302 V C 1.390 177.364 176.094 -0.200 0.000 1.045 302 V CA 0.396 62.490 62.300 -0.342 0.000 0.976 302 V CB 0.485 31.803 31.823 -0.842 0.000 0.993 302 V HN 0.571 nan 8.190 nan 0.000 0.475 303 K N 3.596 123.904 120.400 -0.154 0.000 2.313 303 K HA 0.292 4.610 4.320 -0.003 0.000 0.197 303 K C -0.356 175.928 176.600 -0.525 0.000 1.061 303 K CA 0.708 56.837 56.287 -0.263 0.000 0.980 303 K CB 0.539 32.923 32.500 -0.193 0.000 0.888 303 K HN 0.473 nan 8.250 nan 0.000 0.502 304 F N 0.995 120.939 119.950 -0.009 0.000 2.599 304 F HA 0.466 4.992 4.527 -0.002 0.000 0.311 304 F C -0.365 175.427 175.800 -0.014 0.000 1.076 304 F CA -1.406 56.606 58.000 0.020 0.000 0.937 304 F CB 1.633 40.625 39.000 -0.014 0.000 1.282 304 F HN -0.189 nan 8.300 nan 0.000 0.460 305 I N -0.237 120.476 120.570 0.239 0.000 2.608 305 I HA 0.860 5.028 4.170 -0.003 0.000 0.295 305 I C -0.336 175.852 176.117 0.118 0.000 1.049 305 I CA -0.978 60.407 61.300 0.141 0.000 1.063 305 I CB 2.040 40.163 38.000 0.205 0.000 1.248 305 I HN 0.662 nan 8.210 nan 0.000 0.424 306 G N 4.178 113.004 108.800 0.043 0.000 2.329 306 G HA2 0.496 4.454 3.960 -0.003 0.000 0.309 306 G HA3 0.496 4.454 3.960 -0.003 0.000 0.309 306 G C 0.148 175.039 174.900 -0.015 0.000 1.110 306 G CA -0.458 44.649 45.100 0.012 0.000 0.923 306 G HN 0.888 nan 8.290 nan 0.000 0.430 307 V N 0.724 120.637 119.914 -0.002 0.000 2.854 307 V HA 0.803 4.921 4.120 -0.003 0.000 0.366 307 V C 0.542 176.624 176.094 -0.021 0.000 1.322 307 V CA -0.055 62.225 62.300 -0.034 0.000 1.243 307 V CB -0.319 31.501 31.823 -0.006 0.000 1.337 307 V HN 1.275 nan 8.190 nan 0.000 0.585 308 G N -0.077 108.714 108.800 -0.016 0.000 2.321 308 G HA2 0.340 4.298 3.960 -0.003 0.000 0.298 308 G HA3 0.340 4.298 3.960 -0.003 0.000 0.298 308 G C -0.413 174.488 174.900 0.001 0.000 1.385 308 G CA -0.084 45.012 45.100 -0.006 0.000 0.856 308 G HN -0.040 nan 8.290 nan 0.000 0.584 309 E N -0.455 119.749 120.200 0.007 0.000 2.400 309 E HA 0.273 4.621 4.350 -0.003 0.000 0.195 309 E C 1.640 178.257 176.600 0.029 0.000 1.012 309 E CA 0.697 57.107 56.400 0.018 0.000 0.875 309 E CB 0.549 30.256 29.700 0.012 0.000 0.859 309 E HN 0.802 nan 8.360 nan 0.000 0.498 310 A N 0.975 123.805 122.820 0.017 0.000 2.406 310 A HA 0.152 4.470 4.320 -0.003 0.000 0.243 310 A C 1.671 179.262 177.584 0.011 0.000 1.082 310 A CA -0.230 51.814 52.037 0.012 0.000 0.786 310 A CB 0.565 19.568 19.000 0.004 0.000 1.029 310 A HN -0.037 nan 8.150 nan 0.000 0.495 311 V N 1.292 121.198 119.914 -0.014 0.000 2.490 311 V HA -0.162 3.956 4.120 -0.003 0.000 0.250 311 V C 2.189 178.211 176.094 -0.121 0.000 1.061 311 V CA 2.202 64.463 62.300 -0.066 0.000 1.064 311 V CB -0.959 30.711 31.823 -0.254 0.000 0.670 311 V HN 0.987 nan 8.190 nan 0.000 0.461 312 E N -0.383 119.773 120.200 -0.074 0.000 2.476 312 E HA -0.089 4.259 4.350 -0.003 0.000 0.191 312 E C 0.408 177.022 176.600 0.022 0.000 1.064 312 E CA 0.328 56.721 56.400 -0.011 0.000 0.866 312 E CB -0.186 29.529 29.700 0.025 0.000 0.952 312 E HN 0.498 nan 8.360 nan 0.000 0.492 313 D N 0.979 121.386 120.400 0.011 0.000 2.328 313 D HA 0.061 4.699 4.640 -0.003 0.000 0.226 313 D C -0.099 176.222 176.300 0.035 0.000 1.066 313 D CA -0.017 53.999 54.000 0.028 0.000 0.861 313 D CB 0.156 40.966 40.800 0.017 0.000 0.912 313 D HN 0.162 nan 8.370 nan 0.000 0.521 314 L N 1.989 123.225 121.223 0.022 0.000 2.268 314 L HA 0.184 4.522 4.340 -0.003 0.000 0.289 314 L C -0.491 176.472 176.870 0.154 0.000 1.064 314 L CA -0.002 54.862 54.840 0.040 0.000 0.824 314 L CB 0.577 42.584 42.059 -0.086 0.000 1.202 314 L HN -0.265 nan 8.230 nan 0.000 0.433 315 Q N 6.145 126.085 119.800 0.233 0.000 2.312 315 Q HA 0.514 4.853 4.340 -0.003 0.000 0.263 315 Q C -2.414 173.792 176.000 0.343 0.000 0.995 315 Q CA -2.250 53.710 55.803 0.261 0.000 0.853 315 Q CB 1.699 30.549 28.738 0.186 0.000 1.300 315 Q HN 0.392 nan 8.270 nan 0.000 0.448 316 P HA 0.031 nan 4.420 nan 0.000 0.268 316 P C -0.641 176.652 177.300 -0.012 0.000 1.205 316 P CA -0.106 62.911 63.100 -0.138 0.000 0.771 316 P CB 0.266 31.885 31.700 -0.134 0.000 0.858 317 F N 3.041 122.847 119.950 -0.240 0.000 2.427 317 F HA 0.271 4.796 4.527 -0.003 0.000 0.352 317 F C 0.278 176.021 175.800 -0.094 0.000 1.100 317 F CA -0.199 57.724 58.000 -0.128 0.000 1.191 317 F CB 0.315 39.215 39.000 -0.166 0.000 1.128 317 F HN 0.153 nan 8.300 nan 0.000 0.533 318 D N 8.442 128.430 120.400 -0.687 0.000 2.462 318 D HA 0.347 4.985 4.640 -0.003 0.000 0.245 318 D C -2.200 173.665 176.300 -0.725 0.000 1.122 318 D CA -2.468 51.232 54.000 -0.500 0.000 0.864 318 D CB 1.967 42.633 40.800 -0.223 0.000 1.098 318 D HN 0.190 nan 8.370 nan 0.000 0.541 319 P HA -0.117 nan 4.420 nan 0.000 0.216 319 P C 1.136 178.373 177.300 -0.105 0.000 1.150 319 P CA 0.854 63.735 63.100 -0.365 0.000 0.837 319 P CB 0.458 32.107 31.700 -0.086 0.000 0.786 320 E N -0.195 119.953 120.200 -0.086 0.000 2.051 320 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 320 E C 1.947 178.547 176.600 0.000 0.000 0.991 320 E CA 1.222 57.612 56.400 -0.017 0.000 0.799 320 E CB -0.523 29.168 29.700 -0.014 0.000 0.748 320 E HN 0.052 nan 8.360 nan 0.000 0.449 321 A N 0.656 123.465 122.820 -0.020 0.000 1.933 321 A HA -0.180 4.139 4.320 -0.003 0.000 0.218 321 A C 2.013 179.616 177.584 0.032 0.000 1.175 321 A CA 1.302 53.366 52.037 0.045 0.000 0.628 321 A CB -0.923 18.107 19.000 0.051 0.000 0.814 321 A HN 0.547 nan 8.150 nan 0.000 0.444 322 F N 0.627 120.461 119.950 -0.193 0.000 2.102 322 F HA -0.181 4.344 4.527 -0.003 0.000 0.298 322 F C 2.186 177.886 175.800 -0.168 0.000 1.105 322 F CA 2.077 59.957 58.000 -0.199 0.000 1.239 322 F CB -0.177 38.691 39.000 -0.220 0.000 0.991 322 F HN 0.037 nan 8.300 nan 0.000 0.474 323 V N 0.953 120.799 119.914 -0.113 0.000 2.332 323 V HA -0.358 3.760 4.120 -0.003 0.000 0.248 323 V C 1.870 177.915 176.094 -0.082 0.000 1.055 323 V CA 2.511 64.762 62.300 -0.082 0.000 1.038 323 V CB -1.032 30.862 31.823 0.118 0.000 0.651 323 V HN 0.416 nan 8.190 nan 0.000 0.450 324 N N 0.133 118.802 118.700 -0.053 0.000 2.166 324 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 324 N C 1.931 177.279 175.510 -0.270 0.000 1.019 324 N CA 1.176 54.223 53.050 -0.005 0.000 0.856 324 N CB -0.318 38.263 38.487 0.155 0.000 0.993 324 N HN 0.490 nan 8.380 nan 0.000 0.426 325 A N 1.475 123.956 122.820 -0.565 0.000 1.902 325 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 325 A C 2.143 179.238 177.584 -0.815 0.000 1.181 325 A CA 1.270 52.611 52.037 -1.160 0.000 0.623 325 A CB -0.760 17.814 19.000 -0.709 0.000 0.818 325 A HN 0.494 nan 8.150 nan 0.000 0.443 326 I N -6.227 113.892 120.570 -0.753 0.000 2.852 326 I HA 0.181 4.349 4.170 -0.003 0.000 0.264 326 I C 1.867 177.622 176.117 -0.604 0.000 1.179 326 I CA 0.997 61.862 61.300 -0.726 0.000 1.480 326 I CB -0.146 37.235 38.000 -1.031 0.000 1.111 326 I HN 0.134 nan 8.210 nan 0.000 0.441 327 F N 0.999 120.797 119.950 -0.252 0.000 2.717 327 F HA 0.310 4.836 4.527 -0.003 0.000 0.295 327 F C 1.294 177.041 175.800 -0.090 0.000 1.117 327 F CA -0.263 57.653 58.000 -0.140 0.000 1.361 327 F CB 0.522 39.450 39.000 -0.120 0.000 1.112 327 F HN -0.039 nan 8.300 nan 0.000 0.594 328 S N 0.000 115.742 115.700 0.069 0.000 2.498 328 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 328 S CA 0.000 58.266 58.200 0.111 0.000 1.107 328 S CB 0.000 63.285 63.200 0.142 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517