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 2hw5_1_E DATA FIRST_RESID 31 DATA SEQUENCE ANFEYIIAEK RGKNNTVGLI QLNRPKALNA LCDGLIDELN QALKIFEEDP DATA SEQUENCE AVGAIVLTGG DKAFAAGADI KEMQNLSFQD CYSSKFLKHW DHLTQVKKPV DATA SEQUENCE IAAVNGYAFG GGCELAMMCD IIYAGEKAQF AQPEILIGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KICPVETLVE EAIQCAEKIA DATA SEQUENCE SNSKIVVAMA KESVNAAFEM TLTEGSKLEK KLFYSTFATD DRKEGMTAFV DATA SEQUENCE EKRKANFKDQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.221 177.584 -0.605 0.000 1.274 31 A CA 0.000 51.791 52.037 -0.410 0.000 0.836 31 A CB 0.000 18.841 19.000 -0.266 0.000 0.831 32 N N 0.597 118.976 118.700 -0.536 0.000 2.514 32 N HA 0.608 5.348 4.740 -0.000 0.000 0.277 32 N C -1.879 173.286 175.510 -0.574 0.000 1.126 32 N CA 0.427 53.235 53.050 -0.403 0.000 0.978 32 N CB 0.180 38.540 38.487 -0.211 0.000 1.106 32 N HN 0.230 nan 8.380 nan 0.000 0.461 33 F N -0.395 119.545 119.950 -0.017 0.000 2.569 33 F HA 0.175 4.702 4.527 -0.000 0.000 0.312 33 F C 1.110 176.900 175.800 -0.017 0.000 1.109 33 F CA -0.718 57.282 58.000 0.000 0.000 0.919 33 F CB 1.725 40.725 39.000 0.000 0.000 1.211 33 F HN 0.523 nan 8.300 nan 0.000 0.446 34 E N -0.167 120.144 120.200 0.185 0.000 2.413 34 E HA 0.053 4.403 4.350 -0.000 0.000 0.203 34 E C 0.424 176.917 176.600 -0.179 0.000 0.957 34 E CA 0.441 56.813 56.400 -0.048 0.000 0.950 34 E CB -0.413 29.185 29.700 -0.171 0.000 0.957 34 E HN 0.715 nan 8.360 nan 0.000 0.497 35 Y N 1.213 121.538 120.300 0.042 0.000 2.497 35 Y HA 0.466 5.016 4.550 -0.000 0.000 0.265 35 Y C 1.354 177.218 175.900 -0.060 0.000 1.111 35 Y CA -0.132 57.958 58.100 -0.017 0.000 1.288 35 Y CB 0.509 38.948 38.460 -0.035 0.000 1.082 35 Y HN 0.336 nan 8.280 nan 0.000 0.536 36 I N -3.275 117.336 120.570 0.068 0.000 3.279 36 I HA 0.561 4.731 4.170 -0.000 0.000 0.315 36 I C -1.252 174.863 176.117 -0.003 0.000 1.187 36 I CA -1.410 59.866 61.300 -0.041 0.000 0.953 36 I CB 2.780 40.668 38.000 -0.186 0.000 1.279 36 I HN -0.324 nan 8.210 nan 0.000 0.465 37 I N 2.460 123.016 120.570 -0.022 0.000 2.439 37 I HA 0.633 4.803 4.170 -0.000 0.000 0.283 37 I C -0.410 175.729 176.117 0.036 0.000 1.023 37 I CA -0.549 60.772 61.300 0.035 0.000 1.100 37 I CB 1.839 39.856 38.000 0.028 0.000 1.238 37 I HN 0.800 nan 8.210 nan 0.000 0.445 38 A N 4.822 127.702 122.820 0.100 0.000 2.303 38 A HA 0.932 5.252 4.320 -0.000 0.000 0.320 38 A C -0.291 177.435 177.584 0.238 0.000 1.192 38 A CA -0.228 51.912 52.037 0.172 0.000 0.821 38 A CB 1.131 20.192 19.000 0.102 0.000 1.188 38 A HN 0.780 nan 8.150 nan 0.000 0.492 39 E N 0.740 121.106 120.200 0.276 0.000 2.392 39 E HA 0.638 4.988 4.350 -0.000 0.000 0.279 39 E C -0.997 175.718 176.600 0.193 0.000 0.964 39 E CA -0.947 55.583 56.400 0.217 0.000 0.777 39 E CB 1.138 30.904 29.700 0.109 0.000 1.249 39 E HN 0.679 nan 8.360 nan 0.000 0.449 40 K N 1.736 122.233 120.400 0.163 0.000 2.249 40 K HA 0.744 5.064 4.320 -0.000 0.000 0.280 40 K C -0.279 176.328 176.600 0.012 0.000 1.033 40 K CA -0.619 55.708 56.287 0.067 0.000 0.946 40 K CB 1.003 33.566 32.500 0.105 0.000 1.005 40 K HN 0.564 nan 8.250 nan 0.000 0.469 41 R N -0.381 120.096 120.500 -0.038 0.000 2.846 41 R HA 0.760 5.100 4.340 -0.000 0.000 0.263 41 R C 0.317 176.593 176.300 -0.041 0.000 1.080 41 R CA -0.139 55.941 56.100 -0.033 0.000 0.961 41 R CB 1.714 31.988 30.300 -0.043 0.000 1.231 41 R HN 0.982 nan 8.270 nan 0.000 0.465 42 G N -0.518 108.264 108.800 -0.030 0.000 2.710 42 G HA2 0.072 4.032 3.960 -0.000 0.000 0.668 42 G HA3 0.072 4.032 3.960 -0.000 0.000 0.668 42 G C -0.832 174.060 174.900 -0.012 0.000 1.320 42 G CA -0.198 44.887 45.100 -0.025 0.000 0.860 42 G HN 0.719 nan 8.290 nan 0.000 0.538 43 K N 0.213 120.608 120.400 -0.008 0.000 2.249 43 K HA 0.658 4.978 4.320 -0.000 0.000 0.280 43 K C 1.210 177.810 176.600 0.000 0.000 1.033 43 K CA 0.497 56.784 56.287 -0.001 0.000 0.946 43 K CB 0.024 32.525 32.500 0.002 0.000 1.005 43 K HN 1.876 nan 8.250 nan 0.000 0.469 44 N N 0.858 119.561 118.700 0.004 0.000 2.800 44 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 44 N C -0.149 175.365 175.510 0.007 0.000 1.078 44 N CA 1.294 54.349 53.050 0.008 0.000 0.804 44 N CB -1.706 36.787 38.487 0.010 0.000 1.135 44 N HN 0.992 nan 8.380 nan 0.000 0.565 45 N N -2.059 116.642 118.700 0.002 0.000 2.693 45 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 45 N C 0.689 176.192 175.510 -0.012 0.000 1.119 45 N CA 1.211 54.261 53.050 0.000 0.000 0.717 45 N CB -0.877 37.621 38.487 0.019 0.000 1.071 45 N HN 0.498 nan 8.380 nan 0.000 0.555 46 T N -1.250 113.292 114.554 -0.020 0.000 3.118 46 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 46 T C 0.367 175.024 174.700 -0.071 0.000 1.139 46 T CA 0.450 62.533 62.100 -0.027 0.000 1.085 46 T CB 0.216 69.076 68.868 -0.013 0.000 0.934 46 T HN 0.105 nan 8.240 nan 0.000 0.518 47 V N 1.105 120.958 119.914 -0.102 0.000 2.459 47 V HA 0.687 4.807 4.120 -0.000 0.000 0.295 47 V C 0.695 176.615 176.094 -0.291 0.000 1.029 47 V CA -1.014 61.181 62.300 -0.175 0.000 0.874 47 V CB 1.455 33.194 31.823 -0.140 0.000 0.985 47 V HN 0.299 nan 8.190 nan 0.000 0.438 48 G N 4.110 112.577 108.800 -0.556 0.000 2.329 48 G HA2 0.538 4.498 3.960 -0.000 0.000 0.309 48 G HA3 0.538 4.498 3.960 -0.000 0.000 0.309 48 G C -0.982 173.471 174.900 -0.745 0.000 1.110 48 G CA -0.309 44.103 45.100 -1.147 0.000 0.923 48 G HN 0.540 nan 8.290 nan 0.000 0.430 49 L N 3.573 124.580 121.223 -0.361 0.000 2.289 49 L HA 0.671 5.011 4.340 -0.000 0.000 0.285 49 L C -0.410 176.451 176.870 -0.014 0.000 1.049 49 L CA -0.733 54.017 54.840 -0.149 0.000 0.804 49 L CB 1.097 43.112 42.059 -0.074 0.000 1.195 49 L HN 0.431 nan 8.230 nan 0.000 0.428 50 I N 5.008 125.570 120.570 -0.014 0.000 2.420 50 I HA 0.329 4.499 4.170 -0.000 0.000 0.282 50 I C -0.563 175.524 176.117 -0.050 0.000 1.019 50 I CA -0.456 60.849 61.300 0.008 0.000 1.130 50 I CB 1.542 39.543 38.000 0.002 0.000 1.262 50 I HN 0.628 nan 8.210 nan 0.000 0.454 51 Q N 7.133 126.903 119.800 -0.049 0.000 2.303 51 Q HA 0.508 4.848 4.340 -0.000 0.000 0.257 51 Q C -1.238 174.697 176.000 -0.108 0.000 0.941 51 Q CA -0.635 55.126 55.803 -0.070 0.000 0.931 51 Q CB 1.272 29.987 28.738 -0.038 0.000 1.215 51 Q HN 0.627 nan 8.270 nan 0.000 0.437 52 L N 4.085 125.211 121.223 -0.162 0.000 2.360 52 L HA 0.256 4.596 4.340 -0.000 0.000 0.276 52 L C 0.067 176.870 176.870 -0.111 0.000 1.121 52 L CA -0.219 54.517 54.840 -0.172 0.000 0.845 52 L CB 0.350 42.242 42.059 -0.279 0.000 1.143 52 L HN 0.718 nan 8.230 nan 0.000 0.452 53 N N 1.654 120.316 118.700 -0.063 0.000 2.723 53 N HA 0.108 4.848 4.740 -0.000 0.000 0.290 53 N C -0.737 174.761 175.510 -0.020 0.000 1.882 53 N CA -0.233 52.794 53.050 -0.039 0.000 0.851 53 N CB 0.484 38.955 38.487 -0.027 0.000 1.234 53 N HN 0.321 nan 8.380 nan 0.000 0.491 54 R N 1.525 122.016 120.500 -0.016 0.000 2.782 54 R HA 0.339 4.679 4.340 -0.000 0.000 0.293 54 R C -2.152 174.148 176.300 -0.001 0.000 1.333 54 R CA -0.950 55.156 56.100 0.010 0.000 1.479 54 R CB -0.060 30.281 30.300 0.069 0.000 1.306 54 R HN 0.374 nan 8.270 nan 0.000 0.654 55 P HA -0.081 nan 4.420 nan 0.000 0.219 55 P C 1.639 178.944 177.300 0.009 0.000 1.150 55 P CA 1.724 64.820 63.100 -0.008 0.000 0.814 55 P CB 0.153 31.845 31.700 -0.014 0.000 0.787 56 K N 0.956 121.362 120.400 0.010 0.000 2.059 56 K HA -0.080 4.239 4.320 -0.000 0.000 0.212 56 K C 2.039 178.657 176.600 0.030 0.000 1.050 56 K CA 2.025 58.323 56.287 0.018 0.000 0.927 56 K CB -1.810 30.698 32.500 0.014 0.000 0.714 56 K HN 0.341 nan 8.250 nan 0.000 0.447 57 A N -0.037 122.803 122.820 0.034 0.000 2.842 57 A HA 0.558 4.878 4.320 -0.000 0.000 0.298 57 A C 0.478 178.086 177.584 0.039 0.000 1.293 57 A CA -0.241 51.821 52.037 0.042 0.000 0.959 57 A CB -0.629 18.402 19.000 0.051 0.000 1.119 57 A HN 0.601 nan 8.150 nan 0.000 0.564 58 L N 0.131 121.376 121.223 0.037 0.000 3.965 58 L HA -0.288 4.052 4.340 -0.000 0.000 0.476 58 L C -0.103 176.766 176.870 -0.003 0.000 1.201 58 L CA 0.251 55.111 54.840 0.033 0.000 0.710 58 L CB -1.736 40.373 42.059 0.083 0.000 1.509 58 L HN 0.714 nan 8.230 nan 0.000 0.815 59 N N -1.906 116.779 118.700 -0.025 0.000 2.710 59 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 59 N C 0.604 176.070 175.510 -0.074 0.000 1.059 59 N CA 1.319 54.327 53.050 -0.070 0.000 0.720 59 N CB -0.542 37.859 38.487 -0.142 0.000 0.983 59 N HN 0.736 nan 8.380 nan 0.000 0.544 60 A N 0.046 122.855 122.820 -0.018 0.000 2.477 60 A HA 0.350 4.670 4.320 -0.000 0.000 0.246 60 A C 0.922 178.488 177.584 -0.031 0.000 1.078 60 A CA -0.099 51.938 52.037 0.001 0.000 0.770 60 A CB 0.272 19.302 19.000 0.049 0.000 1.011 60 A HN 0.352 nan 8.150 nan 0.000 0.494 61 L N 3.998 125.188 121.223 -0.055 0.000 2.422 61 L HA 0.160 4.500 4.340 -0.000 0.000 0.256 61 L C 0.718 177.583 176.870 -0.009 0.000 1.202 61 L CA -0.703 54.033 54.840 -0.174 0.000 1.119 61 L CB -0.891 40.877 42.059 -0.485 0.000 1.383 61 L HN 0.910 nan 8.230 nan 0.000 0.411 62 C N -1.582 117.713 119.300 -0.008 0.000 2.640 62 C HA 0.106 4.566 4.460 -0.000 0.000 0.330 62 C C 1.691 176.696 174.990 0.024 0.000 1.416 62 C CA -0.221 58.828 59.018 0.051 0.000 2.396 62 C CB 0.887 28.625 27.740 -0.004 0.000 2.330 62 C HN 0.646 nan 8.230 nan 0.000 0.704 63 D N 0.137 120.582 120.400 0.074 0.000 2.144 63 D HA 0.041 4.681 4.640 -0.000 0.000 0.200 63 D C 2.188 178.446 176.300 -0.071 0.000 0.978 63 D CA 1.550 55.603 54.000 0.089 0.000 0.833 63 D CB -0.688 40.187 40.800 0.124 0.000 0.961 63 D HN 0.986 nan 8.370 nan 0.000 0.470 64 G N 0.369 109.037 108.800 -0.220 0.000 2.408 64 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 64 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 64 G C 1.516 176.018 174.900 -0.663 0.000 1.150 64 G CA 0.749 45.604 45.100 -0.408 0.000 0.776 64 G HN 0.367 nan 8.290 nan 0.000 0.542 65 L N 0.963 121.709 121.223 -0.795 0.000 2.017 65 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 65 L C 2.522 179.204 176.870 -0.313 0.000 1.073 65 L CA 1.363 55.874 54.840 -0.549 0.000 0.745 65 L CB -0.521 41.320 42.059 -0.362 0.000 0.894 65 L HN 0.101 nan 8.230 nan 0.000 0.432 66 I N -0.063 120.343 120.570 -0.272 0.000 2.226 66 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 66 I C 2.332 178.366 176.117 -0.138 0.000 1.100 66 I CA 1.675 62.834 61.300 -0.235 0.000 1.374 66 I CB -1.311 36.564 38.000 -0.209 0.000 1.057 66 I HN 0.384 nan 8.210 nan 0.000 0.413 67 D N 1.037 121.384 120.400 -0.087 0.000 2.133 67 D HA -0.239 4.401 4.640 -0.000 0.000 0.192 67 D C 2.130 178.408 176.300 -0.037 0.000 1.001 67 D CA 1.644 55.628 54.000 -0.028 0.000 0.844 67 D CB 0.100 40.895 40.800 -0.008 0.000 0.944 67 D HN 0.366 nan 8.370 nan 0.000 0.447 68 E N -0.759 119.398 120.200 -0.072 0.000 2.107 68 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 68 E C 2.532 178.946 176.600 -0.311 0.000 0.982 68 E CA 0.992 57.338 56.400 -0.089 0.000 0.809 68 E CB -0.277 29.405 29.700 -0.031 0.000 0.756 68 E HN 0.434 nan 8.360 nan 0.000 0.459 69 L N 1.220 122.274 121.223 -0.282 0.000 2.131 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 69 L C 2.035 178.746 176.870 -0.265 0.000 1.092 69 L CA 2.202 56.865 54.840 -0.295 0.000 0.759 69 L CB -1.380 40.523 42.059 -0.261 0.000 0.903 69 L HN 0.113 nan 8.230 nan 0.000 0.435 70 N N -0.312 118.251 118.700 -0.228 0.000 2.171 70 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 70 N C 2.255 177.628 175.510 -0.228 0.000 1.021 70 N CA 2.010 54.876 53.050 -0.308 0.000 0.854 70 N CB -0.601 37.806 38.487 -0.134 0.000 0.994 70 N HN 0.739 nan 8.380 nan 0.000 0.426 71 Q N 0.903 120.651 119.800 -0.087 0.000 2.096 71 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 71 Q C 2.256 178.235 176.000 -0.035 0.000 0.982 71 Q CA 2.028 57.840 55.803 0.014 0.000 0.850 71 Q CB -1.147 27.703 28.738 0.187 0.000 0.901 71 Q HN 0.498 nan 8.270 nan 0.000 0.422 72 A N 0.308 123.022 122.820 -0.177 0.000 1.877 72 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 72 A C 2.442 179.900 177.584 -0.209 0.000 1.186 72 A CA 1.469 53.337 52.037 -0.282 0.000 0.620 72 A CB -0.402 18.329 19.000 -0.448 0.000 0.822 72 A HN 0.594 nan 8.150 nan 0.000 0.443 73 L N -0.457 120.680 121.223 -0.143 0.000 2.012 73 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 73 L C 2.826 179.670 176.870 -0.042 0.000 1.073 73 L CA 1.911 56.715 54.840 -0.060 0.000 0.748 73 L CB -0.579 41.367 42.059 -0.189 0.000 0.891 73 L HN 0.441 nan 8.230 nan 0.000 0.431 74 K N 1.132 121.473 120.400 -0.098 0.000 2.020 74 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 74 K C 1.923 178.515 176.600 -0.013 0.000 1.050 74 K CA 1.863 58.139 56.287 -0.018 0.000 0.929 74 K CB -0.761 31.744 32.500 0.009 0.000 0.714 74 K HN 0.606 nan 8.250 nan 0.000 0.443 75 I N -3.224 117.296 120.570 -0.085 0.000 2.493 75 I HA -0.028 4.142 4.170 -0.000 0.000 0.254 75 I C 1.995 178.058 176.117 -0.090 0.000 1.160 75 I CA 1.677 62.905 61.300 -0.121 0.000 1.445 75 I CB -0.674 37.212 38.000 -0.191 0.000 1.086 75 I HN 0.068 nan 8.210 nan 0.000 0.433 76 F N 2.032 121.986 119.950 0.006 0.000 2.234 76 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 76 F C 2.599 178.398 175.800 -0.001 0.000 1.089 76 F CA 1.366 59.365 58.000 -0.001 0.000 1.343 76 F CB -0.750 38.239 39.000 -0.018 0.000 1.040 76 F HN 0.131 nan 8.300 nan 0.000 0.498 77 E N 0.788 121.093 120.200 0.174 0.000 2.077 77 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 77 E C 1.872 178.522 176.600 0.083 0.000 0.989 77 E CA 1.691 58.154 56.400 0.106 0.000 0.800 77 E CB -0.225 29.526 29.700 0.085 0.000 0.746 77 E HN 0.431 nan 8.360 nan 0.000 0.452 78 E N 0.359 120.602 120.200 0.071 0.000 2.204 78 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 78 E C 0.137 176.771 176.600 0.057 0.000 0.989 78 E CA 0.492 56.923 56.400 0.052 0.000 0.824 78 E CB -0.035 29.684 29.700 0.032 0.000 0.756 78 E HN 0.253 nan 8.360 nan 0.000 0.477 79 D N 0.280 120.731 120.400 0.085 0.000 2.383 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.252 79 D C -1.736 174.607 176.300 0.072 0.000 1.166 79 D CA -1.751 52.303 54.000 0.089 0.000 0.879 79 D CB 1.378 42.268 40.800 0.150 0.000 1.164 79 D HN -0.120 nan 8.370 nan 0.000 0.462 80 P HA 0.037 nan 4.420 nan 0.000 0.222 80 P C 0.779 178.104 177.300 0.041 0.000 1.153 80 P CA 0.522 63.648 63.100 0.043 0.000 0.798 80 P CB 0.271 31.992 31.700 0.035 0.000 0.796 81 A N -0.510 122.338 122.820 0.047 0.000 2.014 81 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 81 A C 1.073 178.675 177.584 0.031 0.000 1.163 81 A CA 0.644 52.704 52.037 0.039 0.000 0.652 81 A CB -0.896 18.129 19.000 0.042 0.000 0.808 81 A HN 0.059 nan 8.150 nan 0.000 0.449 82 V N -0.232 119.707 119.914 0.041 0.000 2.498 82 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 82 V C 1.398 177.490 176.094 -0.004 0.000 1.048 82 V CA 0.454 62.760 62.300 0.010 0.000 0.967 82 V CB 1.146 32.992 31.823 0.039 0.000 0.988 82 V HN 0.359 nan 8.190 nan 0.000 0.473 83 G N 2.918 111.697 108.800 -0.035 0.000 2.739 83 G HA2 0.564 4.524 3.960 -0.000 0.000 0.200 83 G HA3 0.564 4.524 3.960 -0.000 0.000 0.200 83 G C 0.272 175.139 174.900 -0.055 0.000 1.069 83 G CA 0.721 45.800 45.100 -0.035 0.000 0.768 83 G HN 0.966 nan 8.290 nan 0.000 0.565 84 A N -0.068 122.699 122.820 -0.087 0.000 2.449 84 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 84 A C -1.400 176.085 177.584 -0.166 0.000 1.048 84 A CA -0.536 51.438 52.037 -0.105 0.000 0.708 84 A CB 1.338 20.279 19.000 -0.098 0.000 1.274 84 A HN 0.129 nan 8.150 nan 0.000 0.410 85 I N 1.874 122.350 120.570 -0.157 0.000 2.404 85 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 85 I C -0.773 175.248 176.117 -0.158 0.000 0.992 85 I CA -0.994 60.177 61.300 -0.214 0.000 1.149 85 I CB 2.000 39.906 38.000 -0.156 0.000 1.315 85 I HN 0.317 nan 8.210 nan 0.000 0.446 86 V N 6.633 126.442 119.914 -0.174 0.000 2.398 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 86 V C -0.428 175.626 176.094 -0.066 0.000 1.026 86 V CA -0.661 61.570 62.300 -0.116 0.000 0.868 86 V CB 1.917 33.666 31.823 -0.123 0.000 0.982 86 V HN 0.386 nan 8.190 nan 0.000 0.443 87 L N 5.240 126.463 121.223 -0.000 0.000 2.341 87 L HA 0.929 5.269 4.340 -0.000 0.000 0.278 87 L C -0.124 176.854 176.870 0.181 0.000 1.005 87 L CA 0.656 55.526 54.840 0.049 0.000 0.818 87 L CB 1.882 43.986 42.059 0.074 0.000 1.259 87 L HN 0.828 nan 8.230 nan 0.000 0.418 88 T N 2.483 117.084 114.554 0.079 0.000 2.792 88 T HA 0.793 5.143 4.350 -0.000 0.000 0.303 88 T C -0.257 174.379 174.700 -0.107 0.000 1.310 88 T CA -0.132 62.053 62.100 0.141 0.000 1.007 88 T CB 1.566 70.491 68.868 0.094 0.000 1.335 88 T HN 0.814 nan 8.240 nan 0.000 0.504 89 G N -0.420 108.342 108.800 -0.063 0.000 3.286 89 G HA2 0.734 4.694 3.960 -0.000 0.000 0.166 89 G HA3 0.734 4.694 3.960 -0.000 0.000 0.166 89 G C 0.254 175.126 174.900 -0.047 0.000 1.155 89 G CA -0.076 44.949 45.100 -0.126 0.000 0.871 89 G HN 0.915 nan 8.290 nan 0.000 0.637 90 G N -1.105 107.661 108.800 -0.056 0.000 2.543 90 G HA2 0.390 4.350 3.960 -0.000 0.000 0.290 90 G HA3 0.390 4.350 3.960 -0.000 0.000 0.290 90 G C 0.262 175.128 174.900 -0.056 0.000 1.310 90 G CA 0.097 45.168 45.100 -0.049 0.000 1.025 90 G HN 0.277 nan 8.290 nan 0.000 0.502 91 D N -0.114 120.249 120.400 -0.062 0.000 2.123 91 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 91 D C 2.666 178.878 176.300 -0.145 0.000 0.992 91 D CA 1.929 55.880 54.000 -0.082 0.000 0.833 91 D CB 0.013 40.773 40.800 -0.066 0.000 0.954 91 D HN 0.503 nan 8.370 nan 0.000 0.455 92 K N 0.271 120.575 120.400 -0.160 0.000 2.098 92 K HA 0.442 4.762 4.320 -0.000 0.000 0.203 92 K C 1.023 177.380 176.600 -0.404 0.000 1.051 92 K CA 1.235 57.356 56.287 -0.276 0.000 0.957 92 K CB 0.057 32.464 32.500 -0.154 0.000 0.738 92 K HN 0.273 nan 8.250 nan 0.000 0.447 93 A N -1.155 121.542 122.820 -0.204 0.000 2.455 93 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 93 A C 0.114 177.662 177.584 -0.060 0.000 1.040 93 A CA -0.574 51.378 52.037 -0.142 0.000 0.697 93 A CB 0.873 19.858 19.000 -0.026 0.000 1.265 93 A HN 0.321 nan 8.150 nan 0.000 0.407 94 F N 2.573 122.398 119.950 -0.208 0.000 2.118 94 F HA 0.496 5.023 4.527 0.000 0.000 0.293 94 F C 0.898 176.613 175.800 -0.142 0.000 1.102 94 F CA 1.430 59.329 58.000 -0.169 0.000 1.247 94 F CB 0.224 39.105 39.000 -0.198 0.000 1.017 94 F HN 0.941 nan 8.300 nan 0.000 0.475 95 A N -0.933 121.848 122.820 -0.065 0.000 2.511 95 A HA 0.615 4.935 4.320 -0.000 0.000 0.292 95 A C 0.309 177.865 177.584 -0.048 0.000 1.045 95 A CA -0.142 51.817 52.037 -0.129 0.000 0.870 95 A CB -0.015 18.844 19.000 -0.236 0.000 1.361 95 A HN 0.535 nan 8.150 nan 0.000 0.396 96 A N 1.354 124.159 122.820 -0.025 0.000 2.015 96 A HA 0.496 4.816 4.320 -0.000 0.000 0.219 96 A C 1.562 179.226 177.584 0.133 0.000 1.163 96 A CA 2.185 54.241 52.037 0.032 0.000 0.646 96 A CB -0.270 18.768 19.000 0.064 0.000 0.806 96 A HN 2.817 nan 8.150 nan 0.000 0.448 97 G N -3.114 105.743 108.800 0.096 0.000 2.362 97 G HA2 0.529 4.489 3.960 -0.000 0.000 0.288 97 G HA3 0.529 4.489 3.960 -0.000 0.000 0.288 97 G C -0.190 174.803 174.900 0.155 0.000 1.305 97 G CA -0.335 44.853 45.100 0.147 0.000 0.910 97 G HN 1.281 nan 8.290 nan 0.000 0.518 98 A N -0.515 122.470 122.820 0.275 0.000 2.492 98 A HA 0.501 4.821 4.320 -0.000 0.000 0.236 98 A C 0.401 178.129 177.584 0.240 0.000 1.078 98 A CA 1.075 53.347 52.037 0.393 0.000 0.773 98 A CB 0.077 19.331 19.000 0.424 0.000 1.023 98 A HN 1.292 nan 8.150 nan 0.000 0.504 99 D N 0.876 121.423 120.400 0.245 0.000 2.336 99 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 99 D C 0.742 177.136 176.300 0.156 0.000 1.213 99 D CA -0.163 53.937 54.000 0.167 0.000 0.870 99 D CB 0.073 40.962 40.800 0.148 0.000 1.076 99 D HN 0.372 nan 8.370 nan 0.000 0.483 100 I N 3.259 123.900 120.570 0.118 0.000 2.617 100 I HA -0.082 4.088 4.170 -0.000 0.000 0.256 100 I C 2.674 178.833 176.117 0.069 0.000 1.167 100 I CA 0.682 62.040 61.300 0.096 0.000 1.469 100 I CB -0.250 37.797 38.000 0.079 0.000 1.098 100 I HN 0.500 nan 8.210 nan 0.000 0.436 101 K N 1.042 121.480 120.400 0.064 0.000 2.283 101 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 101 K C 2.011 178.629 176.600 0.031 0.000 1.048 101 K CA 1.600 57.913 56.287 0.044 0.000 0.948 101 K CB -1.347 31.179 32.500 0.044 0.000 0.742 101 K HN 0.566 nan 8.250 nan 0.000 0.458 102 E N 0.562 120.787 120.200 0.042 0.000 2.060 102 E HA 0.078 4.428 4.350 -0.000 0.000 0.189 102 E C 2.108 178.682 176.600 -0.043 0.000 0.974 102 E CA 1.139 57.546 56.400 0.011 0.000 0.808 102 E CB -0.461 29.266 29.700 0.045 0.000 0.768 102 E HN 0.633 nan 8.360 nan 0.000 0.453 103 M N 0.158 119.750 119.600 -0.014 0.000 2.267 103 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 103 M C 2.632 178.900 176.300 -0.053 0.000 1.063 103 M CA 1.613 56.875 55.300 -0.063 0.000 1.090 103 M CB -0.211 32.429 32.600 0.067 0.000 1.392 103 M HN 0.426 nan 8.290 nan 0.000 0.422 104 Q N 0.898 120.688 119.800 -0.017 0.000 2.133 104 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 104 Q C 0.705 176.692 176.000 -0.021 0.000 0.991 104 Q CA 1.598 57.397 55.803 -0.008 0.000 0.867 104 Q CB 0.029 28.768 28.738 0.002 0.000 0.911 104 Q HN 0.483 nan 8.270 nan 0.000 0.417 105 N N -0.496 118.179 118.700 -0.040 0.000 2.203 105 N HA 0.191 4.931 4.740 -0.000 0.000 0.207 105 N C -0.625 174.852 175.510 -0.055 0.000 1.130 105 N CA 0.010 53.038 53.050 -0.038 0.000 0.861 105 N CB 0.359 38.827 38.487 -0.033 0.000 1.005 105 N HN 0.136 nan 8.380 nan 0.000 0.507 106 L N 0.280 121.451 121.223 -0.086 0.000 2.456 106 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 106 L C 1.075 177.919 176.870 -0.044 0.000 1.189 106 L CA 0.137 54.911 54.840 -0.111 0.000 0.846 106 L CB 0.597 42.533 42.059 -0.204 0.000 1.111 106 L HN 0.023 nan 8.230 nan 0.000 0.475 107 S N 1.016 116.697 115.700 -0.032 0.000 2.730 107 S HA 0.237 4.707 4.470 -0.000 0.000 0.284 107 S C 0.744 175.383 174.600 0.065 0.000 1.153 107 S CA -0.590 57.627 58.200 0.029 0.000 0.995 107 S CB 0.810 64.026 63.200 0.026 0.000 1.058 107 S HN 0.479 nan 8.310 nan 0.000 0.552 108 F N 2.226 122.175 119.950 -0.001 0.000 2.102 108 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 108 F C 2.172 177.998 175.800 0.043 0.000 1.105 108 F CA 2.180 60.193 58.000 0.020 0.000 1.239 108 F CB -0.839 38.164 39.000 0.006 0.000 0.991 108 F HN 0.677 nan 8.300 nan 0.000 0.474 109 Q N 0.671 120.381 119.800 -0.149 0.000 2.061 109 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 109 Q C 1.920 177.811 176.000 -0.181 0.000 0.984 109 Q CA 2.184 57.852 55.803 -0.226 0.000 0.846 109 Q CB -0.663 28.052 28.738 -0.039 0.000 0.902 109 Q HN 0.402 nan 8.270 nan 0.000 0.421 110 D N -0.459 119.872 120.400 -0.114 0.000 2.133 110 D HA -0.194 4.446 4.640 -0.000 0.000 0.192 110 D C 1.847 178.067 176.300 -0.134 0.000 1.001 110 D CA 1.273 55.206 54.000 -0.113 0.000 0.844 110 D CB -0.579 40.152 40.800 -0.115 0.000 0.944 110 D HN 0.281 nan 8.370 nan 0.000 0.447 111 C N -0.231 118.983 119.300 -0.142 0.000 2.442 111 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 111 C C 2.540 177.477 174.990 -0.089 0.000 1.237 111 C CA 0.347 59.317 59.018 -0.080 0.000 1.722 111 C CB -1.187 26.550 27.740 -0.005 0.000 2.056 111 C HN 0.390 nan 8.230 nan 0.000 0.469 112 Y N 1.681 121.771 120.300 -0.350 0.000 2.145 112 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 112 Y C 2.675 178.460 175.900 -0.192 0.000 1.145 112 Y CA 2.169 60.079 58.100 -0.317 0.000 1.148 112 Y CB -0.381 37.730 38.460 -0.582 0.000 0.981 112 Y HN 0.261 nan 8.280 nan 0.000 0.507 113 S N -1.064 114.619 115.700 -0.030 0.000 2.382 113 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 113 S C 2.131 176.675 174.600 -0.093 0.000 1.027 113 S CA 1.381 59.562 58.200 -0.031 0.000 0.991 113 S CB -0.563 62.632 63.200 -0.009 0.000 0.823 113 S HN 0.509 nan 8.310 nan 0.000 0.469 114 S N 0.525 116.172 115.700 -0.088 0.000 2.489 114 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 114 S C 0.370 174.930 174.600 -0.066 0.000 0.995 114 S CA 0.364 58.527 58.200 -0.062 0.000 0.934 114 S CB -0.307 62.866 63.200 -0.044 0.000 0.771 114 S HN 0.324 nan 8.310 nan 0.000 0.522 115 K N 0.500 120.825 120.400 -0.125 0.000 3.419 115 K HA -0.184 4.136 4.320 -0.000 0.000 0.272 115 K C -0.329 176.248 176.600 -0.040 0.000 0.973 115 K CA 0.654 56.859 56.287 -0.137 0.000 0.749 115 K CB -3.080 29.322 32.500 -0.163 0.000 1.403 115 K HN 0.536 nan 8.250 nan 0.000 0.456 116 F N 1.144 120.988 119.950 -0.176 0.000 2.629 116 F HA 0.280 4.807 4.527 -0.000 0.000 0.377 116 F C 1.598 177.241 175.800 -0.261 0.000 1.101 116 F CA 0.393 58.278 58.000 -0.193 0.000 1.301 116 F CB 0.001 38.894 39.000 -0.179 0.000 1.062 116 F HN 0.384 nan 8.300 nan 0.000 0.583 117 L N 2.254 122.987 121.223 -0.817 0.000 4.351 117 L HA -0.376 3.964 4.340 -0.000 0.000 0.410 117 L C 1.457 178.106 176.870 -0.367 0.000 1.150 117 L CA 0.730 54.992 54.840 -0.963 0.000 0.961 117 L CB -2.428 38.857 42.059 -1.290 0.000 2.130 117 L HN 0.807 nan 8.230 nan 0.000 0.787 118 K N -0.624 119.668 120.400 -0.180 0.000 2.057 118 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 118 K C 2.016 178.630 176.600 0.024 0.000 1.049 118 K CA 2.388 58.635 56.287 -0.068 0.000 0.931 118 K CB -1.555 30.915 32.500 -0.051 0.000 0.714 118 K HN 0.800 nan 8.250 nan 0.000 0.440 119 H N -1.769 117.352 119.070 0.084 0.000 2.457 119 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 119 H C 2.005 177.512 175.328 0.298 0.000 1.092 119 H CA 1.732 57.893 56.048 0.189 0.000 1.309 119 H CB -0.638 29.256 29.762 0.220 0.000 1.382 119 H HN 0.737 nan 8.280 nan 0.000 0.535 120 W N 1.001 122.274 121.300 -0.046 0.000 2.525 120 W HA 0.090 4.750 4.660 -0.000 0.000 0.259 120 W C 1.069 177.582 176.519 -0.009 0.000 1.253 120 W CA 0.783 58.102 57.345 -0.044 0.000 1.262 120 W CB -0.166 29.237 29.460 -0.096 0.000 1.122 120 W HN 0.467 nan 8.180 nan 0.000 0.607 121 D N -2.298 118.225 120.400 0.205 0.000 2.347 121 D HA -0.117 4.523 4.640 -0.000 0.000 0.213 121 D C 1.981 178.360 176.300 0.131 0.000 0.985 121 D CA 0.781 54.856 54.000 0.125 0.000 0.879 121 D CB -0.350 40.486 40.800 0.060 0.000 0.919 121 D HN 0.059 nan 8.370 nan 0.000 0.526 122 H N 0.858 119.954 119.070 0.044 0.000 2.357 122 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 122 H C 2.088 177.426 175.328 0.017 0.000 1.108 122 H CA 0.997 57.060 56.048 0.025 0.000 1.273 122 H CB -0.505 29.267 29.762 0.017 0.000 1.367 122 H HN 0.218 nan 8.280 nan 0.000 0.498 123 L N 0.662 121.991 121.223 0.177 0.000 2.189 123 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 123 L C 2.295 179.218 176.870 0.088 0.000 1.097 123 L CA 2.033 56.924 54.840 0.086 0.000 0.764 123 L CB -0.354 41.725 42.059 0.034 0.000 0.900 123 L HN 0.479 nan 8.230 nan 0.000 0.436 124 T N -5.537 109.070 114.554 0.089 0.000 3.129 124 T HA -0.050 4.300 4.350 -0.000 0.000 0.251 124 T C 1.375 176.113 174.700 0.064 0.000 1.117 124 T CA 0.573 62.710 62.100 0.063 0.000 1.034 124 T CB 0.387 69.283 68.868 0.046 0.000 0.968 124 T HN 0.263 nan 8.240 nan 0.000 0.526 125 Q N 0.688 120.541 119.800 0.089 0.000 2.219 125 Q HA 0.352 4.692 4.340 -0.000 0.000 0.209 125 Q C 0.758 176.814 176.000 0.092 0.000 0.854 125 Q CA 0.083 55.928 55.803 0.070 0.000 0.960 125 Q CB 0.571 29.326 28.738 0.027 0.000 1.116 125 Q HN 0.830 nan 8.270 nan 0.000 0.500 126 V N -1.538 118.438 119.914 0.104 0.000 2.583 126 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 126 V C 1.000 177.127 176.094 0.055 0.000 1.051 126 V CA -0.452 61.899 62.300 0.086 0.000 1.010 126 V CB 1.514 33.381 31.823 0.073 0.000 0.988 126 V HN 0.039 nan 8.190 nan 0.000 0.478 127 K N 2.261 122.689 120.400 0.047 0.000 2.076 127 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 127 K C 1.369 177.981 176.600 0.020 0.000 1.051 127 K CA 1.315 57.621 56.287 0.031 0.000 0.949 127 K CB -0.843 31.673 32.500 0.028 0.000 0.726 127 K HN 1.137 nan 8.250 nan 0.000 0.443 128 K N 2.651 123.063 120.400 0.020 0.000 2.382 128 K HA 0.236 4.556 4.320 -0.000 0.000 0.275 128 K C -2.673 173.925 176.600 -0.002 0.000 1.009 128 K CA -1.725 54.564 56.287 0.004 0.000 0.970 128 K CB -1.012 31.491 32.500 0.006 0.000 0.934 128 K HN 0.152 nan 8.250 nan 0.000 0.479 129 P HA 0.345 nan 4.420 nan 0.000 0.274 129 P C -0.950 176.331 177.300 -0.033 0.000 1.231 129 P CA -0.569 62.519 63.100 -0.020 0.000 0.790 129 P CB 1.041 32.724 31.700 -0.029 0.000 0.951 130 V N 3.711 123.610 119.914 -0.025 0.000 2.483 130 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 130 V C 0.140 176.211 176.094 -0.038 0.000 1.027 130 V CA -0.472 61.809 62.300 -0.032 0.000 0.855 130 V CB 1.475 33.293 31.823 -0.008 0.000 0.995 130 V HN 0.391 nan 8.190 nan 0.000 0.424 131 I N 4.023 124.551 120.570 -0.071 0.000 2.321 131 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 131 I C 0.688 176.775 176.117 -0.050 0.000 0.998 131 I CA -0.440 60.801 61.300 -0.097 0.000 1.227 131 I CB 1.662 39.535 38.000 -0.211 0.000 1.368 131 I HN 0.697 nan 8.210 nan 0.000 0.466 132 A N 5.798 128.607 122.820 -0.018 0.000 2.347 132 A HA 0.666 4.986 4.320 -0.000 0.000 0.287 132 A C 0.246 177.802 177.584 -0.047 0.000 1.199 132 A CA -0.365 51.675 52.037 0.006 0.000 0.851 132 A CB 0.269 19.228 19.000 -0.069 0.000 1.118 132 A HN 0.810 nan 8.150 nan 0.000 0.525 133 A N 3.318 126.148 122.820 0.017 0.000 2.341 133 A HA 0.559 4.879 4.320 -0.000 0.000 0.326 133 A C -0.437 177.139 177.584 -0.013 0.000 1.402 133 A CA -0.358 51.690 52.037 0.019 0.000 0.957 133 A CB 0.198 19.222 19.000 0.040 0.000 1.151 133 A HN 0.877 nan 8.150 nan 0.000 0.533 134 V N 4.748 124.548 119.914 -0.191 0.000 2.294 134 V HA 0.216 4.335 4.120 -0.000 0.000 0.272 134 V C -0.168 175.827 176.094 -0.165 0.000 1.027 134 V CA -0.781 61.288 62.300 -0.386 0.000 0.823 134 V CB 0.672 32.066 31.823 -0.715 0.000 1.030 134 V HN 0.831 nan 8.190 nan 0.000 0.457 135 N N 3.092 121.755 118.700 -0.062 0.000 2.509 135 N HA 0.591 5.331 4.740 -0.000 0.000 0.287 135 N C 0.808 176.204 175.510 -0.190 0.000 1.121 135 N CA 1.114 54.103 53.050 -0.101 0.000 0.977 135 N CB 1.956 40.405 38.487 -0.063 0.000 1.167 135 N HN 0.852 nan 8.380 nan 0.000 0.476 136 G N 1.353 109.994 108.800 -0.265 0.000 2.614 136 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.303 136 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.303 136 G C -0.719 173.904 174.900 -0.462 0.000 1.270 136 G CA 0.309 45.133 45.100 -0.460 0.000 0.988 136 G HN 0.543 nan 8.290 nan 0.000 0.551 137 Y N 1.331 121.400 120.300 -0.385 0.000 2.436 137 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 137 Y C 0.998 176.480 175.900 -0.696 0.000 1.049 137 Y CA -0.495 57.127 58.100 -0.797 0.000 1.294 137 Y CB 0.866 38.716 38.460 -1.017 0.000 1.179 137 Y HN 0.971 nan 8.280 nan 0.000 0.520 138 A N 5.500 127.967 122.820 -0.590 0.000 2.536 138 A HA 0.690 5.010 4.320 -0.000 0.000 0.329 138 A C -1.453 176.134 177.584 0.005 0.000 1.321 138 A CA -0.473 51.405 52.037 -0.266 0.000 0.804 138 A CB -0.438 18.326 19.000 -0.394 0.000 1.126 138 A HN 0.430 nan 8.150 nan 0.000 0.480 139 F N 1.035 121.031 119.950 0.076 0.000 2.508 139 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 139 F C 1.189 177.043 175.800 0.090 0.000 1.090 139 F CA -0.323 57.720 58.000 0.071 0.000 0.945 139 F CB 1.328 40.346 39.000 0.031 0.000 1.156 139 F HN 0.947 nan 8.300 nan 0.000 0.463 140 G N 2.036 111.013 108.800 0.295 0.000 2.596 140 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.304 140 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.304 140 G C 1.347 176.382 174.900 0.224 0.000 1.189 140 G CA 0.555 45.788 45.100 0.220 0.000 0.986 140 G HN 1.227 nan 8.290 nan 0.000 0.548 141 G N 0.398 109.349 108.800 0.251 0.000 2.469 141 G HA2 0.115 4.075 3.960 -0.000 0.000 0.219 141 G HA3 0.115 4.075 3.960 -0.000 0.000 0.219 141 G C 1.988 176.944 174.900 0.092 0.000 1.150 141 G CA 2.402 47.647 45.100 0.242 0.000 0.763 141 G HN 1.851 nan 8.290 nan 0.000 0.561 142 G N -0.176 108.677 108.800 0.089 0.000 2.446 142 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 142 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 142 G C 1.998 177.054 174.900 0.260 0.000 1.168 142 G CA 1.440 46.617 45.100 0.129 0.000 0.771 142 G HN 0.540 nan 8.290 nan 0.000 0.551 143 C N 0.503 119.937 119.300 0.224 0.000 2.432 143 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 143 C C 2.766 177.880 174.990 0.206 0.000 1.249 143 C CA 1.575 60.739 59.018 0.244 0.000 1.725 143 C CB -0.933 26.975 27.740 0.279 0.000 2.028 143 C HN 0.610 nan 8.230 nan 0.000 0.477 144 E N -0.227 120.081 120.200 0.180 0.000 2.153 144 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 144 E C 1.906 178.583 176.600 0.129 0.000 0.988 144 E CA 1.023 57.511 56.400 0.148 0.000 0.811 144 E CB -0.217 29.589 29.700 0.177 0.000 0.746 144 E HN 0.534 nan 8.360 nan 0.000 0.466 145 L N 0.626 121.928 121.223 0.132 0.000 2.072 145 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 145 L C 2.209 179.190 176.870 0.184 0.000 1.079 145 L CA 1.642 56.547 54.840 0.109 0.000 0.752 145 L CB -0.595 41.480 42.059 0.027 0.000 0.906 145 L HN 0.011 nan 8.230 nan 0.000 0.436 146 A N -0.986 121.987 122.820 0.255 0.000 1.933 146 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 146 A C 2.246 179.875 177.584 0.074 0.000 1.175 146 A CA 2.049 54.160 52.037 0.123 0.000 0.628 146 A CB -0.498 18.475 19.000 -0.045 0.000 0.814 146 A HN 0.472 nan 8.150 nan 0.000 0.444 147 M N -1.403 118.244 119.600 0.078 0.000 2.319 147 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 147 M C 2.199 178.504 176.300 0.008 0.000 1.068 147 M CA 1.155 56.472 55.300 0.027 0.000 1.118 147 M CB -0.418 32.194 32.600 0.020 0.000 1.395 147 M HN 0.402 nan 8.290 nan 0.000 0.435 148 M N -0.422 119.198 119.600 0.034 0.000 2.279 148 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 148 M C 0.941 177.257 176.300 0.027 0.000 1.062 148 M CA 0.430 55.746 55.300 0.026 0.000 1.099 148 M CB -0.487 32.141 32.600 0.046 0.000 1.394 148 M HN 0.271 nan 8.290 nan 0.000 0.426 149 C N 1.381 120.704 119.300 0.037 0.000 2.700 149 C HA -0.020 4.440 4.460 -0.000 0.000 0.397 149 C C 1.752 176.754 174.990 0.020 0.000 1.301 149 C CA -0.788 58.249 59.018 0.031 0.000 2.219 149 C CB 0.299 28.064 27.740 0.042 0.000 2.699 149 C HN 0.496 nan 8.230 nan 0.000 0.669 150 D N 0.286 120.697 120.400 0.018 0.000 2.194 150 D HA 0.116 4.756 4.640 -0.000 0.000 0.204 150 D C 0.334 176.650 176.300 0.026 0.000 0.964 150 D CA 1.451 55.465 54.000 0.024 0.000 0.846 150 D CB 0.242 41.053 40.800 0.018 0.000 0.962 150 D HN 0.498 nan 8.370 nan 0.000 0.490 151 I N 0.626 121.206 120.570 0.015 0.000 2.769 151 I HA 0.325 4.495 4.170 -0.000 0.000 0.298 151 I C -0.747 175.394 176.117 0.040 0.000 1.128 151 I CA -0.726 60.596 61.300 0.037 0.000 1.031 151 I CB 3.060 41.073 38.000 0.022 0.000 1.235 151 I HN -0.329 nan 8.210 nan 0.000 0.423 152 I N 4.757 125.382 120.570 0.092 0.000 2.436 152 I HA 0.361 4.530 4.170 -0.000 0.000 0.289 152 I C -1.370 174.911 176.117 0.275 0.000 1.010 152 I CA -0.763 60.598 61.300 0.101 0.000 1.098 152 I CB 1.709 39.731 38.000 0.037 0.000 1.266 152 I HN 0.329 nan 8.210 nan 0.000 0.434 153 Y N 4.090 124.369 120.300 -0.034 0.000 2.341 153 Y HA 0.682 5.232 4.550 0.000 0.000 0.337 153 Y C 0.340 176.234 175.900 -0.011 0.000 1.014 153 Y CA -1.285 56.803 58.100 -0.020 0.000 1.111 153 Y CB 2.037 40.485 38.460 -0.020 0.000 1.194 153 Y HN 0.566 nan 8.280 nan 0.000 0.462 154 A N 2.158 125.043 122.820 0.109 0.000 2.337 154 A HA 0.759 5.079 4.320 -0.000 0.000 0.329 154 A C 0.359 177.974 177.584 0.051 0.000 1.146 154 A CA -0.253 51.850 52.037 0.110 0.000 0.800 154 A CB 0.567 19.686 19.000 0.197 0.000 1.220 154 A HN 0.865 nan 8.150 nan 0.000 0.472 155 G N -0.055 108.759 108.800 0.023 0.000 2.606 155 G HA2 0.381 4.341 3.960 -0.000 0.000 0.252 155 G HA3 0.381 4.341 3.960 -0.000 0.000 0.252 155 G C 0.463 175.367 174.900 0.007 0.000 1.206 155 G CA -0.200 44.900 45.100 0.000 0.000 0.861 155 G HN 0.796 nan 8.290 nan 0.000 0.561 156 E N -0.029 120.169 120.200 -0.003 0.000 2.051 156 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 156 E C 1.832 178.438 176.600 0.010 0.000 0.991 156 E CA 1.152 57.554 56.400 0.004 0.000 0.799 156 E CB -0.062 29.636 29.700 -0.003 0.000 0.748 156 E HN 0.286 nan 8.360 nan 0.000 0.449 157 K N 0.406 120.798 120.400 -0.014 0.000 2.596 157 K HA 0.378 4.698 4.320 -0.000 0.000 0.211 157 K C 0.207 176.776 176.600 -0.051 0.000 1.046 157 K CA 0.234 56.508 56.287 -0.021 0.000 1.202 157 K CB 0.110 32.581 32.500 -0.048 0.000 0.925 157 K HN 0.261 nan 8.250 nan 0.000 0.486 158 A N 1.332 124.133 122.820 -0.033 0.000 2.407 158 A HA 0.374 4.694 4.320 -0.000 0.000 0.248 158 A C 0.056 177.634 177.584 -0.010 0.000 1.082 158 A CA -0.075 51.903 52.037 -0.099 0.000 0.785 158 A CB 0.248 19.207 19.000 -0.068 0.000 1.020 158 A HN 0.496 nan 8.150 nan 0.000 0.489 159 Q N 0.408 120.131 119.800 -0.129 0.000 2.285 159 Q HA 0.524 4.864 4.340 -0.000 0.000 0.269 159 Q C -1.930 174.094 176.000 0.040 0.000 1.030 159 Q CA -0.163 55.728 55.803 0.146 0.000 0.788 159 Q CB 2.240 31.211 28.738 0.388 0.000 1.266 159 Q HN 0.655 nan 8.270 nan 0.000 0.438 160 F N 1.134 121.250 119.950 0.278 0.000 2.482 160 F HA 0.839 5.366 4.527 -0.000 0.000 0.331 160 F C 0.179 176.149 175.800 0.283 0.000 1.115 160 F CA -0.596 57.563 58.000 0.265 0.000 0.955 160 F CB 1.992 41.062 39.000 0.117 0.000 1.136 160 F HN 0.580 nan 8.300 nan 0.000 0.452 161 A N 2.109 125.222 122.820 0.488 0.000 2.610 161 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 161 A C -1.495 176.192 177.584 0.172 0.000 1.086 161 A CA -0.783 51.370 52.037 0.194 0.000 0.677 161 A CB 1.901 20.794 19.000 -0.177 0.000 1.278 161 A HN 0.522 nan 8.150 nan 0.000 0.414 162 Q N 0.980 120.822 119.800 0.070 0.000 2.965 162 Q HA 0.253 4.593 4.340 -0.000 0.000 0.288 162 Q C -2.321 173.688 176.000 0.015 0.000 0.974 162 Q CA -1.421 54.424 55.803 0.071 0.000 0.849 162 Q CB 1.544 30.326 28.738 0.073 0.000 1.280 162 Q HN 0.591 nan 8.270 nan 0.000 0.441 163 P HA -0.022 nan 4.420 nan 0.000 0.249 163 P C 0.493 177.787 177.300 -0.010 0.000 1.241 163 P CA 0.317 63.383 63.100 -0.056 0.000 0.781 163 P CB 0.611 32.235 31.700 -0.127 0.000 1.088 164 E N 0.384 120.597 120.200 0.022 0.000 2.114 164 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 164 E C 1.771 178.382 176.600 0.019 0.000 1.008 164 E CA 1.119 57.538 56.400 0.033 0.000 0.810 164 E CB -1.034 28.692 29.700 0.043 0.000 0.739 164 E HN 0.208 nan 8.360 nan 0.000 0.456 165 I N 0.249 120.824 120.570 0.009 0.000 2.335 165 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 165 I C 1.682 177.798 176.117 -0.001 0.000 1.129 165 I CA 1.194 62.497 61.300 0.005 0.000 1.402 165 I CB -0.012 37.988 38.000 -0.000 0.000 1.069 165 I HN 0.108 nan 8.210 nan 0.000 0.424 166 L N 0.381 121.599 121.223 -0.009 0.000 2.131 166 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 166 L C 1.975 178.842 176.870 -0.003 0.000 1.092 166 L CA 1.403 56.234 54.840 -0.014 0.000 0.759 166 L CB -0.733 41.308 42.059 -0.031 0.000 0.903 166 L HN 0.379 nan 8.230 nan 0.000 0.435 167 I N -3.485 117.088 120.570 0.006 0.000 3.889 167 I HA 0.449 4.619 4.170 -0.000 0.000 0.332 167 I C 1.070 177.198 176.117 0.019 0.000 1.493 167 I CA 0.298 61.607 61.300 0.015 0.000 1.158 167 I CB -0.053 37.962 38.000 0.025 0.000 1.117 167 I HN 0.185 nan 8.210 nan 0.000 0.411 168 G N 1.457 110.266 108.800 0.015 0.000 2.159 168 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 168 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 168 G C 0.113 175.027 174.900 0.023 0.000 0.977 168 G CA 0.444 45.554 45.100 0.017 0.000 0.652 168 G HN 0.577 nan 8.290 nan 0.000 0.531 169 T N -0.254 114.316 114.554 0.028 0.000 2.807 169 T HA 0.765 5.115 4.350 -0.000 0.000 0.277 169 T C 0.495 175.212 174.700 0.028 0.000 1.006 169 T CA -0.299 61.821 62.100 0.034 0.000 1.006 169 T CB 2.290 71.184 68.868 0.044 0.000 1.274 169 T HN 1.104 nan 8.240 nan 0.000 0.569 170 I N -1.314 119.274 120.570 0.029 0.000 2.863 170 I HA 0.688 4.858 4.170 -0.000 0.000 0.311 170 I C -2.760 173.374 176.117 0.028 0.000 1.026 170 I CA -3.182 58.133 61.300 0.026 0.000 1.077 170 I CB 1.683 39.697 38.000 0.023 0.000 1.262 170 I HN 0.298 nan 8.210 nan 0.000 0.461 171 P HA 0.165 nan 4.420 nan 0.000 0.271 171 P C 0.116 177.425 177.300 0.016 0.000 1.216 171 P CA -0.022 63.101 63.100 0.038 0.000 0.771 171 P CB 1.087 32.821 31.700 0.056 0.000 0.864 172 G N 1.483 110.274 108.800 -0.015 0.000 3.993 172 G HA2 0.414 4.374 3.960 -0.000 0.000 0.294 172 G HA3 0.414 4.374 3.960 -0.000 0.000 0.294 172 G C 0.394 175.251 174.900 -0.071 0.000 1.043 172 G CA -0.138 44.928 45.100 -0.056 0.000 0.839 172 G HN 0.647 nan 8.290 nan 0.000 0.516 173 A N -0.317 122.506 122.820 0.004 0.000 2.992 173 A HA 0.595 4.915 4.320 -0.000 0.000 0.263 173 A C 1.291 178.912 177.584 0.061 0.000 0.928 173 A CA 0.484 52.552 52.037 0.052 0.000 1.061 173 A CB -0.361 18.748 19.000 0.182 0.000 1.173 173 A HN 1.492 nan 8.150 nan 0.000 0.482 174 G N -0.902 107.914 108.800 0.028 0.000 2.159 174 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.256 174 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.256 174 G C 1.340 176.251 174.900 0.019 0.000 0.977 174 G CA 0.793 45.900 45.100 0.013 0.000 0.652 174 G HN 1.578 nan 8.290 nan 0.000 0.531 175 G N 0.290 109.115 108.800 0.042 0.000 2.440 175 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 175 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 175 G C 1.907 176.824 174.900 0.028 0.000 1.154 175 G CA 2.541 47.671 45.100 0.050 0.000 0.767 175 G HN 1.508 nan 8.290 nan 0.000 0.552 176 T N -2.555 112.010 114.554 0.019 0.000 2.978 176 T HA 0.043 4.393 4.350 -0.000 0.000 0.262 176 T C 2.200 176.899 174.700 -0.002 0.000 1.063 176 T CA 1.229 63.336 62.100 0.011 0.000 1.140 176 T CB 0.011 68.887 68.868 0.012 0.000 0.886 176 T HN 0.188 nan 8.240 nan 0.000 0.470 177 Q N 1.134 120.927 119.800 -0.011 0.000 2.107 177 Q HA 0.241 4.581 4.340 -0.000 0.000 0.195 177 Q C 2.602 178.561 176.000 -0.069 0.000 0.964 177 Q CA 0.966 56.751 55.803 -0.030 0.000 0.833 177 Q CB -0.254 28.466 28.738 -0.030 0.000 0.910 177 Q HN 0.535 nan 8.270 nan 0.000 0.465 178 R N 0.296 120.746 120.500 -0.085 0.000 2.090 178 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 178 R C 2.319 178.558 176.300 -0.102 0.000 1.110 178 R CA 0.504 56.517 56.100 -0.145 0.000 0.973 178 R CB -0.341 29.882 30.300 -0.129 0.000 0.869 178 R HN 0.086 nan 8.270 nan 0.000 0.440 179 L N 0.889 122.084 121.223 -0.047 0.000 1.956 179 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 179 L C 1.888 178.739 176.870 -0.031 0.000 1.073 179 L CA 2.105 56.927 54.840 -0.030 0.000 0.762 179 L CB -1.010 41.049 42.059 0.001 0.000 0.889 179 L HN 0.098 nan 8.230 nan 0.000 0.433 180 T N -0.237 114.306 114.554 -0.019 0.000 2.737 180 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 180 T C 1.965 176.666 174.700 0.001 0.000 1.040 180 T CA 1.782 63.879 62.100 -0.006 0.000 1.142 180 T CB -0.305 68.564 68.868 0.002 0.000 0.861 180 T HN 0.364 nan 8.240 nan 0.000 0.456 181 R N 0.770 121.264 120.500 -0.010 0.000 2.115 181 R HA 0.081 4.421 4.340 -0.000 0.000 0.230 181 R C 2.791 179.120 176.300 0.048 0.000 1.111 181 R CA 1.159 57.279 56.100 0.032 0.000 0.976 181 R CB -0.365 29.922 30.300 -0.022 0.000 0.870 181 R HN 0.387 nan 8.270 nan 0.000 0.445 182 A N 0.137 122.953 122.820 -0.007 0.000 1.872 182 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 182 A C 2.105 179.686 177.584 -0.005 0.000 1.187 182 A CA 1.114 53.148 52.037 -0.004 0.000 0.614 182 A CB -0.113 18.858 19.000 -0.048 0.000 0.826 182 A HN 0.147 nan 8.150 nan 0.000 0.442 183 V N -1.563 118.341 119.914 -0.016 0.000 3.621 183 V HA 0.422 4.542 4.120 -0.000 0.000 0.263 183 V C 1.047 177.135 176.094 -0.009 0.000 1.272 183 V CA 1.019 63.305 62.300 -0.023 0.000 1.080 183 V CB -0.319 31.483 31.823 -0.036 0.000 0.816 183 V HN 1.253 nan 8.190 nan 0.000 0.451 184 G N 0.380 109.181 108.800 0.001 0.000 2.690 184 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 184 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 184 G C 0.304 175.206 174.900 0.004 0.000 1.277 184 G CA 0.223 45.326 45.100 0.005 0.000 0.799 184 G HN 0.229 nan 8.290 nan 0.000 0.613 185 K N 0.106 120.510 120.400 0.007 0.000 1.991 185 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 185 K C 2.838 179.441 176.600 0.004 0.000 1.049 185 K CA 2.384 58.675 56.287 0.006 0.000 0.932 185 K CB -0.442 32.062 32.500 0.007 0.000 0.717 185 K HN 0.647 nan 8.250 nan 0.000 0.441 186 S N 0.379 116.081 115.700 0.003 0.000 2.374 186 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 186 S C 1.869 176.469 174.600 0.001 0.000 1.037 186 S CA 1.430 59.631 58.200 0.002 0.000 1.024 186 S CB -0.296 62.905 63.200 0.001 0.000 0.861 186 S HN 0.363 nan 8.310 nan 0.000 0.456 187 L N 1.386 122.609 121.223 -0.000 0.000 2.095 187 L HA 0.301 4.641 4.340 -0.000 0.000 0.204 187 L C 2.493 179.364 176.870 0.003 0.000 1.080 187 L CA 1.829 56.669 54.840 -0.000 0.000 0.759 187 L CB -1.297 40.759 42.059 -0.006 0.000 0.914 187 L HN 0.308 nan 8.230 nan 0.000 0.439 188 A N -0.717 122.104 122.820 0.002 0.000 1.902 188 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 188 A C 2.209 179.798 177.584 0.008 0.000 1.181 188 A CA 2.046 54.086 52.037 0.006 0.000 0.623 188 A CB -0.488 18.514 19.000 0.004 0.000 0.818 188 A HN 0.436 nan 8.150 nan 0.000 0.443 189 M N -0.854 118.750 119.600 0.006 0.000 2.086 189 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 189 M C 2.114 178.417 176.300 0.004 0.000 1.067 189 M CA 1.959 57.263 55.300 0.005 0.000 1.116 189 M CB -1.265 31.337 32.600 0.004 0.000 1.348 189 M HN 0.709 nan 8.290 nan 0.000 0.407 190 E N 0.348 120.550 120.200 0.003 0.000 2.038 190 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 190 E C 2.061 178.663 176.600 0.002 0.000 1.000 190 E CA 1.544 57.945 56.400 0.002 0.000 0.803 190 E CB -0.010 29.691 29.700 0.002 0.000 0.750 190 E HN 0.417 nan 8.360 nan 0.000 0.448 191 M N -0.112 119.492 119.600 0.007 0.000 2.086 191 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 191 M C 2.315 178.619 176.300 0.007 0.000 1.067 191 M CA 1.131 56.437 55.300 0.010 0.000 1.116 191 M CB 0.021 32.636 32.600 0.024 0.000 1.348 191 M HN 0.093 nan 8.290 nan 0.000 0.407 192 V N 0.393 120.313 119.914 0.011 0.000 2.453 192 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 192 V C 2.070 178.166 176.094 0.004 0.000 1.048 192 V CA 1.352 63.659 62.300 0.011 0.000 1.049 192 V CB -0.450 31.382 31.823 0.015 0.000 0.672 192 V HN 0.469 nan 8.190 nan 0.000 0.457 193 L N 0.158 121.381 121.223 0.001 0.000 2.446 193 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 193 L C 2.411 179.277 176.870 -0.007 0.000 1.116 193 L CA 1.456 56.295 54.840 -0.001 0.000 0.844 193 L CB -0.484 41.575 42.059 -0.000 0.000 0.970 193 L HN 0.558 nan 8.230 nan 0.000 0.457 194 T N -5.104 109.444 114.554 -0.011 0.000 3.000 194 T HA 0.227 4.577 4.350 -0.000 0.000 0.248 194 T C 1.527 176.209 174.700 -0.030 0.000 1.034 194 T CA 0.640 62.729 62.100 -0.018 0.000 1.060 194 T CB 0.782 69.640 68.868 -0.017 0.000 0.983 194 T HN 0.309 nan 8.240 nan 0.000 0.482 195 G N 1.493 110.272 108.800 -0.035 0.000 2.157 195 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 195 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 195 G C -0.350 174.494 174.900 -0.094 0.000 0.979 195 G CA 0.031 45.093 45.100 -0.063 0.000 0.650 195 G HN 0.596 nan 8.290 nan 0.000 0.529 196 D N 0.500 120.863 120.400 -0.060 0.000 2.382 196 D HA 0.446 5.086 4.640 -0.000 0.000 0.240 196 D C 1.195 177.465 176.300 -0.050 0.000 1.146 196 D CA 0.105 54.070 54.000 -0.058 0.000 0.897 196 D CB 0.477 41.262 40.800 -0.024 0.000 1.197 196 D HN 0.446 nan 8.370 nan 0.000 0.432 197 R N 0.933 121.405 120.500 -0.047 0.000 2.500 197 R HA 0.624 4.964 4.340 -0.000 0.000 0.277 197 R C 0.139 176.492 176.300 0.088 0.000 1.026 197 R CA -0.728 55.385 56.100 0.023 0.000 1.058 197 R CB 1.100 31.414 30.300 0.023 0.000 1.078 197 R HN 0.470 nan 8.270 nan 0.000 0.509 198 I N -2.150 118.516 120.570 0.161 0.000 2.740 198 I HA 0.515 4.685 4.170 -0.000 0.000 0.303 198 I C 0.060 176.308 176.117 0.218 0.000 1.044 198 I CA -0.969 60.419 61.300 0.147 0.000 1.064 198 I CB 2.301 40.361 38.000 0.101 0.000 1.249 198 I HN 0.615 nan 8.210 nan 0.000 0.433 199 S N 3.341 119.136 115.700 0.158 0.000 2.645 199 S HA 0.554 5.024 4.470 -0.000 0.000 0.266 199 S C 1.201 175.914 174.600 0.187 0.000 1.258 199 S CA -0.143 58.158 58.200 0.170 0.000 0.990 199 S CB 1.552 64.814 63.200 0.102 0.000 0.967 199 S HN 1.001 nan 8.310 nan 0.000 0.556 200 A N 0.688 123.628 122.820 0.201 0.000 1.940 200 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 200 A C 2.215 179.830 177.584 0.052 0.000 1.176 200 A CA 1.762 53.908 52.037 0.183 0.000 0.631 200 A CB -1.147 17.949 19.000 0.160 0.000 0.814 200 A HN 0.834 nan 8.150 nan 0.000 0.446 201 Q N 0.205 120.029 119.800 0.040 0.000 2.079 201 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 201 Q C 1.546 177.540 176.000 -0.010 0.000 0.974 201 Q CA 1.759 57.566 55.803 0.007 0.000 0.840 201 Q CB -0.206 28.539 28.738 0.012 0.000 0.898 201 Q HN 0.645 nan 8.270 nan 0.000 0.430 202 D N 0.015 120.415 120.400 0.001 0.000 2.117 202 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 202 D C 1.751 178.015 176.300 -0.060 0.000 0.982 202 D CA 1.279 55.269 54.000 -0.016 0.000 0.828 202 D CB -0.304 40.499 40.800 0.005 0.000 0.967 202 D HN 0.263 nan 8.370 nan 0.000 0.464 203 A N 1.201 123.963 122.820 -0.097 0.000 1.917 203 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 203 A C 2.116 179.583 177.584 -0.194 0.000 1.182 203 A CA 2.313 54.205 52.037 -0.242 0.000 0.633 203 A CB -0.456 18.240 19.000 -0.506 0.000 0.819 203 A HN 0.173 nan 8.150 nan 0.000 0.448 204 K N -0.498 119.826 120.400 -0.127 0.000 2.025 204 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 204 K C 2.380 178.935 176.600 -0.076 0.000 1.049 204 K CA 1.928 58.156 56.287 -0.099 0.000 0.933 204 K CB -0.620 31.835 32.500 -0.075 0.000 0.714 204 K HN 0.336 nan 8.250 nan 0.000 0.438 205 Q N -0.339 119.426 119.800 -0.059 0.000 2.112 205 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 205 Q C 2.040 178.013 176.000 -0.045 0.000 0.987 205 Q CA 1.780 57.556 55.803 -0.043 0.000 0.858 205 Q CB -0.794 27.925 28.738 -0.031 0.000 0.905 205 Q HN 0.581 nan 8.270 nan 0.000 0.420 206 A N -1.390 121.396 122.820 -0.058 0.000 2.169 206 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 206 A C 1.905 179.456 177.584 -0.055 0.000 1.153 206 A CA 1.139 53.144 52.037 -0.053 0.000 0.756 206 A CB -0.532 18.431 19.000 -0.062 0.000 0.813 206 A HN 1.512 nan 8.150 nan 0.000 0.471 207 G N -1.771 106.988 108.800 -0.068 0.000 2.141 207 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 207 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 207 G C 0.674 175.530 174.900 -0.073 0.000 0.984 207 G CA 0.480 45.548 45.100 -0.054 0.000 0.660 207 G HN 0.744 nan 8.290 nan 0.000 0.525 208 L N 0.468 121.612 121.223 -0.133 0.000 2.179 208 L HA 0.515 4.855 4.340 -0.000 0.000 0.208 208 L C 1.448 178.204 176.870 -0.191 0.000 1.096 208 L CA 2.060 56.788 54.840 -0.186 0.000 0.779 208 L CB 0.227 42.096 42.059 -0.316 0.000 0.922 208 L HN 0.913 nan 8.230 nan 0.000 0.443 209 V N -3.967 115.834 119.914 -0.189 0.000 3.040 209 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 209 V C 0.403 176.448 176.094 -0.081 0.000 1.115 209 V CA 0.107 62.333 62.300 -0.123 0.000 0.998 209 V CB 1.441 33.174 31.823 -0.150 0.000 1.042 209 V HN 0.142 nan 8.190 nan 0.000 0.433 210 S N 0.224 115.895 115.700 -0.048 0.000 2.666 210 S HA 0.435 4.905 4.470 -0.000 0.000 0.239 210 S C 0.129 174.630 174.600 -0.165 0.000 1.031 210 S CA 0.038 58.202 58.200 -0.061 0.000 1.015 210 S CB -0.038 63.170 63.200 0.013 0.000 0.981 210 S HN 0.978 nan 8.310 nan 0.000 0.547 211 K N 0.658 120.885 120.400 -0.289 0.000 2.557 211 K HA 0.539 4.859 4.320 -0.000 0.000 0.261 211 K C -2.083 174.319 176.600 -0.329 0.000 0.932 211 K CA -0.648 55.379 56.287 -0.433 0.000 0.829 211 K CB 1.631 33.588 32.500 -0.905 0.000 1.358 211 K HN 0.239 nan 8.250 nan 0.000 0.430 212 I N 3.519 123.961 120.570 -0.212 0.000 2.404 212 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 212 I C -0.569 175.483 176.117 -0.107 0.000 0.992 212 I CA -0.867 60.361 61.300 -0.119 0.000 1.149 212 I CB 1.511 39.473 38.000 -0.064 0.000 1.315 212 I HN 0.562 nan 8.210 nan 0.000 0.446 213 C N 5.557 124.820 119.300 -0.062 0.000 2.707 213 C HA 0.545 5.005 4.460 -0.000 0.000 0.313 213 C C -2.419 172.564 174.990 -0.011 0.000 1.209 213 C CA -1.699 57.300 59.018 -0.032 0.000 1.635 213 C CB 1.553 29.296 27.740 0.005 0.000 2.206 213 C HN 0.431 nan 8.230 nan 0.000 0.485 214 P HA 0.030 nan 4.420 nan 0.000 0.267 214 P C 0.796 178.096 177.300 -0.001 0.000 1.201 214 P CA 0.265 63.363 63.100 -0.004 0.000 0.775 214 P CB 0.403 32.102 31.700 -0.002 0.000 0.854 215 V N 1.514 121.423 119.914 -0.008 0.000 2.343 215 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 215 V C 2.714 178.804 176.094 -0.007 0.000 1.051 215 V CA 2.684 64.976 62.300 -0.013 0.000 1.036 215 V CB -1.841 29.967 31.823 -0.026 0.000 0.654 215 V HN 0.681 nan 8.190 nan 0.000 0.451 216 E N 0.199 120.396 120.200 -0.005 0.000 2.208 216 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 216 E C 2.033 178.636 176.600 0.005 0.000 0.988 216 E CA 1.650 58.049 56.400 -0.002 0.000 0.828 216 E CB -0.728 28.970 29.700 -0.003 0.000 0.763 216 E HN 0.823 nan 8.360 nan 0.000 0.478 217 T N -2.257 112.303 114.554 0.011 0.000 3.054 217 T HA 0.293 4.643 4.350 -0.000 0.000 0.255 217 T C 1.764 176.487 174.700 0.038 0.000 1.035 217 T CA 0.440 62.552 62.100 0.020 0.000 0.941 217 T CB 0.160 69.039 68.868 0.020 0.000 1.026 217 T HN 0.192 nan 8.240 nan 0.000 0.533 218 L N 2.080 123.327 121.223 0.039 0.000 1.970 218 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 218 L C 2.434 179.349 176.870 0.074 0.000 1.071 218 L CA 1.777 56.660 54.840 0.070 0.000 0.751 218 L CB -0.829 41.262 42.059 0.052 0.000 0.889 218 L HN 0.168 nan 8.230 nan 0.000 0.432 219 V N -0.179 119.758 119.914 0.038 0.000 2.332 219 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 219 V C 2.609 178.706 176.094 0.006 0.000 1.055 219 V CA 2.148 64.458 62.300 0.017 0.000 1.038 219 V CB -0.830 30.998 31.823 0.007 0.000 0.651 219 V HN 0.608 nan 8.190 nan 0.000 0.450 220 E N -0.011 120.198 120.200 0.015 0.000 2.077 220 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 220 E C 2.235 178.849 176.600 0.024 0.000 0.989 220 E CA 1.492 57.899 56.400 0.011 0.000 0.800 220 E CB -0.035 29.673 29.700 0.015 0.000 0.746 220 E HN 0.706 nan 8.360 nan 0.000 0.452 221 E N -0.219 120.020 120.200 0.065 0.000 2.150 221 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 221 E C 1.930 178.589 176.600 0.099 0.000 0.985 221 E CA 0.701 57.176 56.400 0.126 0.000 0.814 221 E CB -0.022 29.797 29.700 0.198 0.000 0.752 221 E HN 0.285 nan 8.360 nan 0.000 0.466 222 A N 1.028 123.839 122.820 -0.015 0.000 1.930 222 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 222 A C 2.115 179.574 177.584 -0.209 0.000 1.175 222 A CA 0.833 52.684 52.037 -0.310 0.000 0.627 222 A CB -0.433 18.410 19.000 -0.262 0.000 0.815 222 A HN 0.117 nan 8.150 nan 0.000 0.443 223 I N -0.429 120.078 120.570 -0.105 0.000 2.142 223 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 223 I C 2.786 178.862 176.117 -0.069 0.000 1.078 223 I CA 1.654 62.903 61.300 -0.086 0.000 1.343 223 I CB -0.410 37.557 38.000 -0.055 0.000 1.046 223 I HN 0.419 nan 8.210 nan 0.000 0.405 224 Q N -0.516 119.263 119.800 -0.035 0.000 2.135 224 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 224 Q C 2.481 178.470 176.000 -0.018 0.000 0.981 224 Q CA 1.855 57.651 55.803 -0.012 0.000 0.856 224 Q CB -0.412 28.337 28.738 0.019 0.000 0.902 224 Q HN 0.658 nan 8.270 nan 0.000 0.425 225 C N 0.204 119.478 119.300 -0.044 0.000 2.473 225 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 225 C C 2.889 177.827 174.990 -0.088 0.000 1.250 225 C CA 1.000 59.983 59.018 -0.059 0.000 1.713 225 C CB -1.072 26.585 27.740 -0.138 0.000 2.066 225 C HN 0.607 nan 8.230 nan 0.000 0.474 226 A N 0.011 122.749 122.820 -0.137 0.000 1.958 226 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 226 A C 2.109 179.645 177.584 -0.079 0.000 1.178 226 A CA 2.409 54.375 52.037 -0.118 0.000 0.642 226 A CB -1.009 17.907 19.000 -0.141 0.000 0.816 226 A HN 0.848 nan 8.150 nan 0.000 0.453 227 E N -0.483 119.680 120.200 -0.062 0.000 2.077 227 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 227 E C 2.257 178.847 176.600 -0.018 0.000 0.989 227 E CA 1.568 57.946 56.400 -0.037 0.000 0.800 227 E CB -0.005 29.680 29.700 -0.025 0.000 0.746 227 E HN 0.434 nan 8.360 nan 0.000 0.452 228 K N 0.150 120.543 120.400 -0.012 0.000 2.032 228 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 228 K C 2.127 178.725 176.600 -0.003 0.000 1.048 228 K CA 1.451 57.740 56.287 0.004 0.000 0.927 228 K CB -0.681 31.827 32.500 0.013 0.000 0.712 228 K HN 0.351 nan 8.250 nan 0.000 0.441 229 I N 0.715 121.271 120.570 -0.023 0.000 2.286 229 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 229 I C 2.635 178.728 176.117 -0.040 0.000 1.115 229 I CA 1.366 62.645 61.300 -0.036 0.000 1.392 229 I CB -0.506 37.466 38.000 -0.047 0.000 1.065 229 I HN 0.242 nan 8.210 nan 0.000 0.418 230 A N 0.698 123.497 122.820 -0.034 0.000 2.015 230 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 230 A C 2.378 179.962 177.584 -0.000 0.000 1.163 230 A CA 1.767 53.787 52.037 -0.028 0.000 0.646 230 A CB -0.628 18.352 19.000 -0.034 0.000 0.806 230 A HN 0.526 nan 8.150 nan 0.000 0.448 231 S N 0.002 115.715 115.700 0.021 0.000 2.607 231 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 231 S C 0.437 175.112 174.600 0.124 0.000 0.969 231 S CA -0.278 57.968 58.200 0.076 0.000 0.927 231 S CB -0.392 62.855 63.200 0.079 0.000 0.772 231 S HN 0.480 nan 8.310 nan 0.000 0.533 232 N N 2.272 120.968 118.700 -0.007 0.000 2.489 232 N HA 0.247 4.987 4.740 -0.000 0.000 0.284 232 N C -0.484 174.819 175.510 -0.345 0.000 1.158 232 N CA -0.238 52.675 53.050 -0.228 0.000 0.965 232 N CB 1.335 39.690 38.487 -0.220 0.000 1.195 232 N HN 0.261 nan 8.380 nan 0.000 0.506 233 S N 0.023 115.255 115.700 -0.781 0.000 2.575 233 S HA -0.058 4.412 4.470 -0.000 0.000 0.295 233 S C 1.278 175.745 174.600 -0.221 0.000 1.267 233 S CA -0.261 57.676 58.200 -0.439 0.000 1.074 233 S CB 0.364 63.248 63.200 -0.527 0.000 0.829 233 S HN 0.391 nan 8.310 nan 0.000 0.497 234 K N 4.698 125.034 120.400 -0.107 0.000 2.097 234 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 234 K C 1.869 178.432 176.600 -0.061 0.000 1.050 234 K CA 1.390 57.638 56.287 -0.066 0.000 0.938 234 K CB -0.874 31.610 32.500 -0.026 0.000 0.718 234 K HN 0.825 nan 8.250 nan 0.000 0.442 235 I N 0.070 120.604 120.570 -0.059 0.000 2.252 235 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 235 I C 2.264 178.345 176.117 -0.060 0.000 1.102 235 I CA 1.145 62.419 61.300 -0.044 0.000 1.385 235 I CB -0.076 37.906 38.000 -0.030 0.000 1.064 235 I HN 0.129 nan 8.210 nan 0.000 0.414 236 V N -0.192 119.662 119.914 -0.101 0.000 2.379 236 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 236 V C 2.365 178.405 176.094 -0.090 0.000 1.044 236 V CA 1.869 64.106 62.300 -0.106 0.000 1.036 236 V CB 0.097 31.822 31.823 -0.164 0.000 0.664 236 V HN 0.300 nan 8.190 nan 0.000 0.453 237 V N 0.925 120.773 119.914 -0.109 0.000 2.324 237 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 237 V C 2.867 178.934 176.094 -0.045 0.000 1.060 237 V CA 2.392 64.644 62.300 -0.081 0.000 1.042 237 V CB -1.249 30.522 31.823 -0.087 0.000 0.650 237 V HN 0.681 nan 8.190 nan 0.000 0.450 238 A N -1.157 121.641 122.820 -0.037 0.000 1.969 238 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 238 A C 2.186 179.766 177.584 -0.008 0.000 1.169 238 A CA 1.906 53.934 52.037 -0.016 0.000 0.635 238 A CB -0.421 18.573 19.000 -0.010 0.000 0.810 238 A HN 0.514 nan 8.150 nan 0.000 0.445 239 M N -0.534 119.058 119.600 -0.013 0.000 2.132 239 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 239 M C 2.519 178.819 176.300 0.001 0.000 1.065 239 M CA 1.325 56.624 55.300 -0.002 0.000 1.122 239 M CB -0.359 32.240 32.600 -0.002 0.000 1.365 239 M HN 0.465 nan 8.290 nan 0.000 0.411 240 A N 0.721 123.536 122.820 -0.008 0.000 1.865 240 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 240 A C 2.116 179.701 177.584 0.001 0.000 1.191 240 A CA 2.224 54.258 52.037 -0.005 0.000 0.623 240 A CB -0.774 18.216 19.000 -0.017 0.000 0.826 240 A HN 0.476 nan 8.150 nan 0.000 0.444 241 K N -0.293 120.108 120.400 0.002 0.000 2.063 241 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 241 K C 2.007 178.622 176.600 0.025 0.000 1.048 241 K CA 1.941 58.238 56.287 0.015 0.000 0.928 241 K CB -0.219 32.288 32.500 0.013 0.000 0.713 241 K HN 0.584 nan 8.250 nan 0.000 0.442 242 E N -0.193 120.019 120.200 0.019 0.000 2.110 242 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 242 E C 1.899 178.510 176.600 0.019 0.000 0.988 242 E CA 1.134 57.548 56.400 0.024 0.000 0.804 242 E CB -0.014 29.697 29.700 0.019 0.000 0.745 242 E HN 0.287 nan 8.360 nan 0.000 0.458 243 S N -0.772 114.933 115.700 0.009 0.000 2.383 243 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 243 S C 1.865 176.454 174.600 -0.018 0.000 1.026 243 S CA 0.987 59.183 58.200 -0.006 0.000 0.981 243 S CB 0.034 63.230 63.200 -0.007 0.000 0.818 243 S HN 0.161 nan 8.310 nan 0.000 0.472 244 V N 2.545 122.457 119.914 -0.004 0.000 2.548 244 V HA -0.041 4.078 4.120 -0.000 0.000 0.249 244 V C 2.082 178.191 176.094 0.026 0.000 1.055 244 V CA 1.335 63.630 62.300 -0.008 0.000 1.065 244 V CB -0.659 31.177 31.823 0.022 0.000 0.681 244 V HN 0.469 nan 8.190 nan 0.000 0.462 245 N N 0.661 119.409 118.700 0.079 0.000 2.459 245 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 245 N C 1.797 177.384 175.510 0.128 0.000 1.046 245 N CA 1.249 54.399 53.050 0.167 0.000 0.904 245 N CB -0.061 38.505 38.487 0.131 0.000 0.964 245 N HN 0.498 nan 8.380 nan 0.000 0.444 246 A N 0.762 123.601 122.820 0.031 0.000 2.119 246 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 246 A C 2.250 179.795 177.584 -0.066 0.000 1.153 246 A CA 1.199 53.237 52.037 0.001 0.000 0.692 246 A CB -0.363 18.628 19.000 -0.015 0.000 0.799 246 A HN 0.247 nan 8.150 nan 0.000 0.458 247 A N -1.116 121.595 122.820 -0.183 0.000 2.076 247 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 247 A C 1.404 178.682 177.584 -0.511 0.000 1.160 247 A CA 1.216 53.020 52.037 -0.389 0.000 0.653 247 A CB -0.628 18.030 19.000 -0.569 0.000 0.801 247 A HN 0.503 nan 8.150 nan 0.000 0.455 248 F N -0.854 119.094 119.950 -0.002 0.000 2.695 248 F HA 0.244 4.771 4.527 -0.000 0.000 0.303 248 F C 1.478 177.279 175.800 0.002 0.000 1.091 248 F CA 0.091 58.091 58.000 0.000 0.000 1.300 248 F CB 0.548 39.550 39.000 0.003 0.000 1.071 248 F HN 0.128 nan 8.300 nan 0.000 0.578 249 E N 0.455 120.724 120.200 0.115 0.000 2.539 249 E HA 0.235 4.585 4.350 -0.000 0.000 0.215 249 E C 0.461 177.084 176.600 0.039 0.000 0.965 249 E CA 0.417 56.866 56.400 0.081 0.000 1.019 249 E CB 0.756 30.500 29.700 0.074 0.000 1.059 249 E HN 0.403 nan 8.360 nan 0.000 0.496 250 M N -1.234 118.375 119.600 0.014 0.000 2.773 250 M HA 0.388 4.868 4.480 -0.000 0.000 0.270 250 M C -0.415 175.874 176.300 -0.019 0.000 1.238 250 M CA -0.923 54.377 55.300 -0.001 0.000 0.832 250 M CB 1.540 34.137 32.600 -0.006 0.000 1.672 250 M HN -0.170 nan 8.290 nan 0.000 0.480 251 T N -0.237 114.307 114.554 -0.016 0.000 2.903 251 T HA 0.170 4.520 4.350 -0.000 0.000 0.314 251 T C 0.913 175.589 174.700 -0.039 0.000 1.078 251 T CA -0.505 61.581 62.100 -0.024 0.000 1.114 251 T CB 0.885 69.743 68.868 -0.016 0.000 0.987 251 T HN 0.687 nan 8.240 nan 0.000 0.548 252 L N 2.467 123.662 121.223 -0.046 0.000 2.081 252 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 252 L C 2.603 179.444 176.870 -0.048 0.000 1.080 252 L CA 2.202 57.009 54.840 -0.056 0.000 0.754 252 L CB -1.646 40.381 42.059 -0.053 0.000 0.893 252 L HN 0.993 nan 8.230 nan 0.000 0.433 253 T N -0.611 113.922 114.554 -0.036 0.000 2.708 253 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 253 T C 1.710 176.390 174.700 -0.032 0.000 1.037 253 T CA 1.578 63.659 62.100 -0.031 0.000 1.146 253 T CB -0.131 68.724 68.868 -0.022 0.000 0.865 253 T HN 0.369 nan 8.240 nan 0.000 0.435 254 E N 0.555 120.738 120.200 -0.028 0.000 2.158 254 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 254 E C 2.556 179.136 176.600 -0.033 0.000 0.982 254 E CA 0.751 57.136 56.400 -0.025 0.000 0.823 254 E CB -0.750 28.941 29.700 -0.015 0.000 0.766 254 E HN 0.542 nan 8.360 nan 0.000 0.468 255 G N 0.913 109.687 108.800 -0.043 0.000 2.440 255 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 255 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 255 G C 1.892 176.754 174.900 -0.064 0.000 1.154 255 G CA 1.092 46.158 45.100 -0.056 0.000 0.767 255 G HN 0.221 nan 8.290 nan 0.000 0.552 256 S N 0.168 115.828 115.700 -0.067 0.000 2.359 256 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 256 S C 2.327 176.878 174.600 -0.082 0.000 1.035 256 S CA 1.497 59.650 58.200 -0.078 0.000 1.018 256 S CB -0.195 62.963 63.200 -0.070 0.000 0.876 256 S HN 0.431 nan 8.310 nan 0.000 0.448 257 K N 0.442 120.806 120.400 -0.061 0.000 2.026 257 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 257 K C 2.134 178.696 176.600 -0.064 0.000 1.048 257 K CA 1.191 57.444 56.287 -0.055 0.000 0.929 257 K CB -0.438 32.046 32.500 -0.027 0.000 0.713 257 K HN 0.214 nan 8.250 nan 0.000 0.439 258 L N 1.981 123.176 121.223 -0.048 0.000 2.046 258 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 258 L C 2.184 179.023 176.870 -0.051 0.000 1.077 258 L CA 1.822 56.640 54.840 -0.038 0.000 0.747 258 L CB -0.525 41.520 42.059 -0.024 0.000 0.896 258 L HN 0.204 nan 8.230 nan 0.000 0.432 259 E N -0.593 119.567 120.200 -0.066 0.000 2.058 259 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 259 E C 1.956 178.499 176.600 -0.096 0.000 0.997 259 E CA 1.314 57.673 56.400 -0.067 0.000 0.801 259 E CB 0.041 29.689 29.700 -0.086 0.000 0.746 259 E HN 0.424 nan 8.360 nan 0.000 0.450 260 K N 0.549 120.834 120.400 -0.192 0.000 2.147 260 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 260 K C 2.067 178.323 176.600 -0.572 0.000 1.049 260 K CA 1.136 57.172 56.287 -0.419 0.000 0.936 260 K CB -0.151 32.071 32.500 -0.462 0.000 0.722 260 K HN 0.084 nan 8.250 nan 0.000 0.446 261 K N 0.654 120.903 120.400 -0.252 0.000 2.116 261 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 261 K C 2.218 178.825 176.600 0.010 0.000 1.052 261 K CA 0.471 56.707 56.287 -0.084 0.000 0.952 261 K CB -0.037 32.466 32.500 0.005 0.000 0.729 261 K HN -0.022 nan 8.250 nan 0.000 0.446 262 L N -0.151 121.079 121.223 0.011 0.000 2.046 262 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 262 L C 2.209 179.139 176.870 0.100 0.000 1.077 262 L CA 1.070 55.940 54.840 0.050 0.000 0.747 262 L CB -0.437 41.644 42.059 0.037 0.000 0.896 262 L HN 0.131 nan 8.230 nan 0.000 0.432 263 F N 0.044 119.968 119.950 -0.044 0.000 2.065 263 F HA -0.322 4.205 4.527 0.000 0.000 0.298 263 F C 2.414 178.377 175.800 0.271 0.000 1.112 263 F CA 1.661 59.689 58.000 0.046 0.000 1.212 263 F CB -0.427 38.543 39.000 -0.050 0.000 0.975 263 F HN -0.029 nan 8.300 nan 0.000 0.476 264 Y N 0.259 120.624 120.300 0.108 0.000 2.181 264 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 264 Y C 2.985 178.919 175.900 0.057 0.000 1.146 264 Y CA 1.054 59.148 58.100 -0.011 0.000 1.164 264 Y CB -1.651 36.824 38.460 0.025 0.000 0.982 264 Y HN 0.062 nan 8.280 nan 0.000 0.515 265 S N -0.395 115.427 115.700 0.205 0.000 2.392 265 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 265 S C 2.212 176.857 174.600 0.076 0.000 1.041 265 S CA 2.058 60.330 58.200 0.120 0.000 1.026 265 S CB -0.708 62.538 63.200 0.077 0.000 0.845 265 S HN 0.773 nan 8.310 nan 0.000 0.465 266 T N -0.695 113.874 114.554 0.025 0.000 2.849 266 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 266 T C 1.298 175.906 174.700 -0.154 0.000 1.066 266 T CA 1.004 63.045 62.100 -0.100 0.000 1.130 266 T CB -0.722 68.018 68.868 -0.212 0.000 0.864 266 T HN 0.347 nan 8.240 nan 0.000 0.481 267 F N 1.744 121.612 119.950 -0.136 0.000 2.722 267 F HA 0.427 4.954 4.527 -0.000 0.000 0.298 267 F C 2.371 178.138 175.800 -0.055 0.000 1.175 267 F CA 0.151 58.088 58.000 -0.105 0.000 1.462 267 F CB -0.330 38.590 39.000 -0.133 0.000 1.111 267 F HN 0.323 nan 8.300 nan 0.000 0.592 268 A N -0.720 122.155 122.820 0.091 0.000 2.348 268 A HA 0.155 4.475 4.320 -0.000 0.000 0.224 268 A C 1.088 178.685 177.584 0.021 0.000 1.227 268 A CA 0.384 52.454 52.037 0.055 0.000 0.885 268 A CB -0.762 18.270 19.000 0.052 0.000 0.933 268 A HN 0.202 nan 8.150 nan 0.000 0.506 269 T N -3.514 111.035 114.554 -0.008 0.000 2.929 269 T HA 0.380 4.730 4.350 -0.000 0.000 0.284 269 T C 0.137 174.829 174.700 -0.012 0.000 1.014 269 T CA -0.369 61.722 62.100 -0.014 0.000 1.051 269 T CB 1.382 70.230 68.868 -0.033 0.000 1.028 269 T HN 0.051 nan 8.240 nan 0.000 0.485 270 D N 1.081 121.487 120.400 0.009 0.000 2.097 270 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 270 D C 1.565 177.889 176.300 0.040 0.000 0.984 270 D CA 1.117 55.130 54.000 0.021 0.000 0.826 270 D CB -0.199 40.618 40.800 0.029 0.000 0.973 270 D HN 0.638 nan 8.370 nan 0.000 0.460 271 D N 0.326 120.773 120.400 0.078 0.000 2.228 271 D HA -0.163 4.477 4.640 -0.000 0.000 0.203 271 D C 1.968 178.364 176.300 0.160 0.000 0.988 271 D CA 0.524 54.645 54.000 0.202 0.000 0.864 271 D CB -0.078 40.839 40.800 0.195 0.000 0.928 271 D HN 0.166 nan 8.370 nan 0.000 0.469 272 R N 1.099 121.597 120.500 -0.003 0.000 2.115 272 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 272 R C 1.935 178.175 176.300 -0.101 0.000 1.100 272 R CA 0.971 57.001 56.100 -0.117 0.000 0.980 272 R CB 0.011 30.123 30.300 -0.314 0.000 0.875 272 R HN 0.079 nan 8.270 nan 0.000 0.445 273 K N 0.447 120.815 120.400 -0.053 0.000 2.103 273 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 273 K C 1.875 178.479 176.600 0.006 0.000 1.052 273 K CA 1.497 57.772 56.287 -0.020 0.000 0.945 273 K CB 0.017 32.517 32.500 -0.000 0.000 0.722 273 K HN 0.008 nan 8.250 nan 0.000 0.443 274 E N 0.210 120.421 120.200 0.018 0.000 2.007 274 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 274 E C 1.871 178.464 176.600 -0.012 0.000 0.999 274 E CA 2.149 58.541 56.400 -0.013 0.000 0.811 274 E CB -0.905 28.770 29.700 -0.042 0.000 0.762 274 E HN 0.346 nan 8.360 nan 0.000 0.450 275 G N 0.111 108.962 108.800 0.084 0.000 2.442 275 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 275 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 275 G C 1.689 176.654 174.900 0.108 0.000 1.141 275 G CA 1.177 46.364 45.100 0.145 0.000 0.763 275 G HN 0.280 nan 8.290 nan 0.000 0.554 276 M N 0.791 120.432 119.600 0.068 0.000 2.236 276 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 276 M C 2.925 179.296 176.300 0.119 0.000 1.070 276 M CA 1.629 56.974 55.300 0.075 0.000 1.137 276 M CB -0.182 32.429 32.600 0.018 0.000 1.378 276 M HN 0.399 nan 8.290 nan 0.000 0.426 277 T N -1.662 112.936 114.554 0.074 0.000 2.995 277 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 277 T C 1.740 176.475 174.700 0.058 0.000 1.091 277 T CA 0.891 63.031 62.100 0.066 0.000 1.128 277 T CB -0.310 68.578 68.868 0.033 0.000 0.891 277 T HN 0.303 nan 8.240 nan 0.000 0.492 278 A N 1.175 124.026 122.820 0.052 0.000 1.873 278 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 278 A C 1.986 179.615 177.584 0.074 0.000 1.186 278 A CA 1.324 53.378 52.037 0.029 0.000 0.616 278 A CB -1.178 17.814 19.000 -0.013 0.000 0.823 278 A HN 0.530 nan 8.150 nan 0.000 0.442 279 F N 0.935 120.883 119.950 -0.002 0.000 2.095 279 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 279 F C 2.208 178.014 175.800 0.009 0.000 1.104 279 F CA 2.192 60.199 58.000 0.010 0.000 1.232 279 F CB -0.299 38.716 39.000 0.025 0.000 0.987 279 F HN 0.030 nan 8.300 nan 0.000 0.475 280 V N 0.346 120.353 119.914 0.155 0.000 2.407 280 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 280 V C 2.038 178.098 176.094 -0.057 0.000 1.055 280 V CA 2.282 64.609 62.300 0.045 0.000 1.049 280 V CB -0.764 31.133 31.823 0.123 0.000 0.662 280 V HN 0.373 nan 8.190 nan 0.000 0.455 281 E N 0.330 120.507 120.200 -0.037 0.000 2.427 281 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 281 E C 1.143 177.691 176.600 -0.087 0.000 1.028 281 E CA 0.602 56.972 56.400 -0.050 0.000 0.864 281 E CB -0.123 29.561 29.700 -0.028 0.000 0.813 281 E HN 0.640 nan 8.360 nan 0.000 0.514 282 K N 1.104 121.420 120.400 -0.141 0.000 3.244 282 K HA -0.247 4.073 4.320 -0.000 0.000 0.270 282 K C -0.205 176.341 176.600 -0.091 0.000 1.016 282 K CA 1.732 57.922 56.287 -0.161 0.000 0.754 282 K CB -2.742 29.659 32.500 -0.164 0.000 1.326 282 K HN 0.521 nan 8.250 nan 0.000 0.465 283 R N -2.063 118.397 120.500 -0.066 0.000 2.869 283 R HA 0.783 5.123 4.340 -0.000 0.000 0.263 283 R C -0.344 175.930 176.300 -0.042 0.000 1.066 283 R CA -0.535 55.535 56.100 -0.049 0.000 0.960 283 R CB 1.349 31.620 30.300 -0.047 0.000 1.221 283 R HN 0.285 nan 8.270 nan 0.000 0.474 284 K N 0.537 120.908 120.400 -0.047 0.000 2.322 284 K HA 0.470 4.790 4.320 -0.000 0.000 0.283 284 K C -0.293 176.240 176.600 -0.112 0.000 1.042 284 K CA 0.284 56.537 56.287 -0.057 0.000 0.958 284 K CB 0.589 33.060 32.500 -0.047 0.000 0.984 284 K HN 0.663 nan 8.250 nan 0.000 0.473 285 A N 3.742 126.461 122.820 -0.168 0.000 2.386 285 A HA 0.363 4.683 4.320 -0.000 0.000 0.248 285 A C 0.215 177.509 177.584 -0.482 0.000 1.082 285 A CA -0.345 51.468 52.037 -0.373 0.000 0.789 285 A CB 0.215 18.889 19.000 -0.544 0.000 1.025 285 A HN 0.878 nan 8.150 nan 0.000 0.490 286 N N 1.233 119.596 118.700 -0.562 0.000 2.549 286 N HA 0.363 5.103 4.740 -0.000 0.000 0.281 286 N C -1.981 173.302 175.510 -0.379 0.000 1.084 286 N CA -0.208 52.599 53.050 -0.405 0.000 0.862 286 N CB 0.611 38.990 38.487 -0.181 0.000 1.333 286 N HN 0.354 nan 8.380 nan 0.000 0.523 287 F N 1.121 121.069 119.950 -0.004 0.000 2.404 287 F HA 0.282 4.809 4.527 -0.000 0.000 0.345 287 F C 1.615 177.412 175.800 -0.005 0.000 1.110 287 F CA -0.554 57.441 58.000 -0.007 0.000 1.130 287 F CB 1.309 40.303 39.000 -0.010 0.000 1.129 287 F HN 0.184 nan 8.300 nan 0.000 0.500 288 K N 0.454 120.959 120.400 0.175 0.000 2.498 288 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 288 K C -0.576 176.075 176.600 0.084 0.000 1.033 288 K CA -0.162 56.184 56.287 0.098 0.000 1.138 288 K CB -0.868 31.666 32.500 0.058 0.000 0.860 288 K HN 0.776 nan 8.250 nan 0.000 0.490 289 D N 1.231 121.691 120.400 0.099 0.000 2.708 289 D HA -0.207 4.433 4.640 -0.000 0.000 0.236 289 D C 0.071 176.388 176.300 0.029 0.000 1.146 289 D CA 1.246 55.272 54.000 0.043 0.000 0.662 289 D CB -0.773 40.046 40.800 0.032 0.000 1.059 289 D HN 0.619 nan 8.370 nan 0.000 0.428 290 Q N 0.000 119.822 119.800 0.037 0.000 2.315 290 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 290 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 290 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481