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 3ejj_1_X DATA FIRST_RESID 20 DATA SEQUENCE APVIEPSGPE LVVEPGETVT LRcVSNGSVE WDGPISPYWT LDPESPGSTL DATA SEQUENCE TTRNATFKNT GTYRcTELEX XXXXSTTIHL YVKDPAHSWN LLAQEVTVVE DATA SEQUENCE GQEAVLPcLI TDPALKDSVS LMREGGRQVL RKTVYFFSPW RGFIIRKAKV DATA SEQUENCE LDSNTYVcKT MVNGRESTST GIWLKVNRVH PEPPQIKLEP SKLVRIRGEA DATA SEQUENCE AQIVcSATNA EVGFNVILKR GDTKLEIPLN SDFQDNYYKK VRALSLNAVD DATA SEQUENCE FQDAGIYScV ASNDVGTRTA TMNFQVV 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.560 177.584 -0.041 0.000 1.274 20 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 20 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 21 P HA 0.499 nan 4.420 nan 0.000 0.274 21 P C -0.765 176.503 177.300 -0.054 0.000 1.260 21 P CA -0.378 62.673 63.100 -0.081 0.000 0.793 21 P CB 0.526 32.137 31.700 -0.148 0.000 1.048 22 V N 0.875 120.759 119.914 -0.049 0.000 2.604 22 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 22 V C 0.123 176.216 176.094 -0.001 0.000 1.043 22 V CA -0.502 61.790 62.300 -0.013 0.000 0.888 22 V CB 1.617 33.439 31.823 -0.002 0.000 0.995 22 V HN 0.355 nan 8.190 nan 0.000 0.429 23 I N 3.048 123.642 120.570 0.040 0.000 2.693 23 I HA 0.577 4.747 4.170 -0.000 0.000 0.303 23 I C -0.274 175.900 176.117 0.095 0.000 1.025 23 I CA -0.559 60.798 61.300 0.095 0.000 1.086 23 I CB 2.239 40.334 38.000 0.158 0.000 1.268 23 I HN 0.605 nan 8.210 nan 0.000 0.440 24 E N 5.564 125.831 120.200 0.112 0.000 2.292 24 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 24 E C -2.520 174.130 176.600 0.083 0.000 0.881 24 E CA -1.758 54.693 56.400 0.085 0.000 0.754 24 E CB 2.878 32.621 29.700 0.070 0.000 1.201 24 E HN 0.268 nan 8.360 nan 0.000 0.425 25 P HA 0.120 nan 4.420 nan 0.000 0.274 25 P C -0.616 176.728 177.300 0.073 0.000 1.256 25 P CA -0.296 62.841 63.100 0.062 0.000 0.795 25 P CB 1.347 33.080 31.700 0.056 0.000 1.038 26 S N -1.769 113.974 115.700 0.072 0.000 2.671 26 S HA 0.819 5.288 4.470 -0.000 0.000 0.277 26 S C -0.451 174.201 174.600 0.087 0.000 1.165 26 S CA 0.126 58.376 58.200 0.084 0.000 0.822 26 S CB 1.236 64.487 63.200 0.084 0.000 1.150 26 S HN 0.965 nan 8.310 nan 0.000 0.479 27 G N 1.376 110.237 108.800 0.103 0.000 2.334 27 G HA2 0.186 4.145 3.960 -0.000 0.000 0.249 27 G HA3 0.186 4.145 3.960 -0.000 0.000 0.249 27 G C -2.587 172.406 174.900 0.154 0.000 1.327 27 G CA 0.146 45.314 45.100 0.114 0.000 0.979 27 G HN 0.560 nan 8.290 nan 0.000 0.471 28 P HA 0.197 nan 4.420 nan 0.000 0.211 28 P C 0.141 177.634 177.300 0.322 0.000 1.183 28 P CA 1.011 64.290 63.100 0.299 0.000 0.901 28 P CB 0.413 32.286 31.700 0.288 0.000 0.762 29 E N 0.021 120.409 120.200 0.314 0.000 2.176 29 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 29 E C -0.985 175.768 176.600 0.255 0.000 0.893 29 E CA -0.754 55.846 56.400 0.333 0.000 0.761 29 E CB 1.862 31.879 29.700 0.528 0.000 1.133 29 E HN 0.013 nan 8.360 nan 0.000 0.409 30 L N 4.180 125.539 121.223 0.226 0.000 2.322 30 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 30 L C -1.244 175.763 176.870 0.228 0.000 1.014 30 L CA -0.754 54.191 54.840 0.175 0.000 0.815 30 L CB 1.610 43.736 42.059 0.112 0.000 1.247 30 L HN 0.366 nan 8.230 nan 0.000 0.421 31 V N 5.579 125.595 119.914 0.171 0.000 2.588 31 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 31 V C -0.102 176.049 176.094 0.095 0.000 1.042 31 V CA -0.638 61.758 62.300 0.158 0.000 0.877 31 V CB 2.140 34.017 31.823 0.091 0.000 0.996 31 V HN 0.628 nan 8.190 nan 0.000 0.425 32 V N 1.108 121.074 119.914 0.086 0.000 3.160 32 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 32 V C -0.731 175.387 176.094 0.039 0.000 1.181 32 V CA -0.966 61.363 62.300 0.048 0.000 1.047 32 V CB 2.168 34.009 31.823 0.030 0.000 1.068 32 V HN 0.716 nan 8.190 nan 0.000 0.441 33 E N 2.673 122.887 120.200 0.022 0.000 2.319 33 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 33 E C -2.518 174.088 176.600 0.010 0.000 1.050 33 E CA -2.024 54.388 56.400 0.019 0.000 0.878 33 E CB 1.245 30.953 29.700 0.012 0.000 1.066 33 E HN 0.753 nan 8.360 nan 0.000 0.406 34 P HA 0.077 nan 4.420 nan 0.000 0.271 34 P C 0.535 177.825 177.300 -0.017 0.000 1.233 34 P CA 0.726 63.827 63.100 0.003 0.000 0.789 34 P CB 0.806 32.528 31.700 0.036 0.000 0.951 35 G N 0.267 109.040 108.800 -0.044 0.000 2.417 35 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.233 35 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.233 35 G C 0.218 175.081 174.900 -0.061 0.000 1.103 35 G CA 0.098 45.169 45.100 -0.048 0.000 0.647 35 G HN 0.618 nan 8.290 nan 0.000 0.512 36 E N 1.394 121.563 120.200 -0.051 0.000 2.458 36 E HA 0.328 4.678 4.350 -0.000 0.000 0.264 36 E C 0.207 176.756 176.600 -0.084 0.000 1.097 36 E CA 0.943 57.312 56.400 -0.051 0.000 0.973 36 E CB 0.249 29.928 29.700 -0.034 0.000 0.963 36 E HN 0.283 nan 8.360 nan 0.000 0.451 37 T N 1.343 115.854 114.554 -0.071 0.000 2.909 37 T HA 0.424 4.774 4.350 -0.000 0.000 0.286 37 T C -0.499 174.154 174.700 -0.079 0.000 1.002 37 T CA -0.591 61.454 62.100 -0.091 0.000 1.074 37 T CB 1.058 69.889 68.868 -0.061 0.000 0.984 37 T HN 0.128 nan 8.240 nan 0.000 0.495 38 V N 2.370 122.220 119.914 -0.107 0.000 2.777 38 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 38 V C -0.386 175.739 176.094 0.052 0.000 1.112 38 V CA -0.777 61.503 62.300 -0.033 0.000 0.917 38 V CB 2.601 34.403 31.823 -0.034 0.000 1.018 38 V HN 0.980 nan 8.190 nan 0.000 0.426 39 T N 5.543 120.150 114.554 0.088 0.000 2.841 39 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 39 T C -1.133 173.605 174.700 0.063 0.000 1.000 39 T CA -0.416 61.748 62.100 0.108 0.000 0.977 39 T CB 1.498 70.403 68.868 0.061 0.000 0.979 39 T HN 0.246 nan 8.240 nan 0.000 0.446 40 L N 3.796 125.000 121.223 -0.030 0.000 2.318 40 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 40 L C 0.251 177.175 176.870 0.090 0.000 1.008 40 L CA -0.206 54.559 54.840 -0.125 0.000 0.846 40 L CB 0.916 42.565 42.059 -0.684 0.000 1.220 40 L HN 0.399 nan 8.230 nan 0.000 0.423 41 R N 1.904 122.514 120.500 0.184 0.000 2.346 41 R HA 0.468 4.808 4.340 -0.000 0.000 0.311 41 R C -0.903 175.551 176.300 0.257 0.000 0.983 41 R CA -0.539 55.693 56.100 0.220 0.000 0.880 41 R CB 1.820 32.190 30.300 0.117 0.000 1.100 41 R HN 0.539 nan 8.270 nan 0.000 0.453 42 c N 4.907 123.621 118.600 0.191 0.000 2.258 42 c HA 0.308 4.878 4.570 -0.000 0.000 0.321 42 c C 0.119 174.175 174.090 -0.057 0.000 1.168 42 c CA -0.506 55.794 56.329 -0.048 0.000 1.531 42 c CB -0.335 41.897 42.510 -0.464 0.000 2.095 42 c HN 0.574 nan 8.230 nan 0.000 0.449 43 V N 6.345 126.244 119.914 -0.026 0.000 2.397 43 V HA 0.479 4.599 4.120 -0.000 0.000 0.262 43 V C 0.505 176.570 176.094 -0.047 0.000 1.047 43 V CA 0.604 62.891 62.300 -0.022 0.000 1.003 43 V CB 0.374 32.197 31.823 -0.001 0.000 1.037 43 V HN 0.920 nan 8.190 nan 0.000 0.480 44 S N 3.965 119.632 115.700 -0.054 0.000 2.588 44 S HA 0.447 4.917 4.470 -0.000 0.000 0.269 44 S C -0.755 173.816 174.600 -0.048 0.000 1.157 44 S CA -0.922 57.242 58.200 -0.060 0.000 0.824 44 S CB 1.429 64.572 63.200 -0.095 0.000 1.126 44 S HN 0.672 nan 8.310 nan 0.000 0.464 45 N N 2.116 120.791 118.700 -0.042 0.000 2.440 45 N HA 0.447 5.187 4.740 -0.000 0.000 0.265 45 N C 1.020 176.509 175.510 -0.036 0.000 1.239 45 N CA 1.857 54.888 53.050 -0.033 0.000 0.909 45 N CB 0.256 38.726 38.487 -0.028 0.000 1.066 45 N HN 1.072 nan 8.380 nan 0.000 0.474 46 G N 1.928 110.711 108.800 -0.028 0.000 2.581 46 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.291 46 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.291 46 G C -0.239 174.639 174.900 -0.037 0.000 1.277 46 G CA 0.231 45.315 45.100 -0.027 0.000 0.959 46 G HN 0.950 nan 8.290 nan 0.000 0.554 47 S N -0.416 115.263 115.700 -0.035 0.000 2.549 47 S HA 0.600 5.070 4.470 -0.000 0.000 0.279 47 S C 0.324 174.883 174.600 -0.067 0.000 1.321 47 S CA 0.202 58.376 58.200 -0.043 0.000 1.054 47 S CB 1.596 64.778 63.200 -0.030 0.000 0.899 47 S HN 1.746 nan 8.310 nan 0.000 0.497 48 V N 0.755 120.612 119.914 -0.095 0.000 3.087 48 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 48 V C -0.788 175.213 176.094 -0.154 0.000 1.333 48 V CA -1.000 61.211 62.300 -0.148 0.000 1.054 48 V CB 1.637 33.323 31.823 -0.228 0.000 1.123 48 V HN 0.950 nan 8.190 nan 0.000 0.473 49 E N -1.067 118.999 120.200 -0.224 0.000 2.363 49 E HA 0.414 4.763 4.350 -0.000 0.000 0.281 49 E C -2.419 174.058 176.600 -0.204 0.000 0.953 49 E CA -0.311 55.999 56.400 -0.151 0.000 0.778 49 E CB 1.594 31.257 29.700 -0.061 0.000 1.220 49 E HN 0.571 nan 8.360 nan 0.000 0.431 50 W N 3.969 125.250 121.300 -0.032 0.000 2.308 50 W HA 0.340 5.000 4.660 -0.000 0.000 0.311 50 W C -0.425 176.079 176.519 -0.025 0.000 1.088 50 W CA -0.538 56.783 57.345 -0.040 0.000 1.309 50 W CB 1.017 30.432 29.460 -0.075 0.000 1.229 50 W HN 0.280 nan 8.180 nan 0.000 0.427 51 D N 3.638 124.190 120.400 0.254 0.000 2.339 51 D HA 0.367 5.007 4.640 -0.000 0.000 0.241 51 D C 0.308 176.708 176.300 0.166 0.000 1.183 51 D CA 0.167 54.257 54.000 0.149 0.000 0.859 51 D CB 1.524 42.376 40.800 0.087 0.000 1.067 51 D HN 0.537 nan 8.370 nan 0.000 0.484 52 G N 2.151 111.016 108.800 0.108 0.000 2.718 52 G HA2 0.405 4.365 3.960 -0.000 0.000 0.295 52 G HA3 0.405 4.365 3.960 -0.000 0.000 0.295 52 G C -2.658 172.221 174.900 -0.036 0.000 1.421 52 G CA -1.127 43.992 45.100 0.031 0.000 0.902 52 G HN 0.115 nan 8.290 nan 0.000 0.501 53 P HA 0.369 nan 4.420 nan 0.000 0.237 53 P C -0.848 176.473 177.300 0.034 0.000 1.723 53 P CA 0.054 63.087 63.100 -0.111 0.000 0.882 53 P CB -0.015 31.533 31.700 -0.253 0.000 1.810 54 I N -0.840 119.798 120.570 0.113 0.000 2.787 54 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 54 I C -1.257 174.975 176.117 0.193 0.000 1.365 54 I CA 0.099 61.537 61.300 0.229 0.000 1.029 54 I CB 2.391 40.631 38.000 0.400 0.000 1.313 54 I HN -0.136 nan 8.210 nan 0.000 0.431 55 S N 5.478 121.322 115.700 0.240 0.000 2.931 55 S HA 0.228 4.697 4.470 -0.000 0.000 0.276 55 S C -2.828 171.833 174.600 0.102 0.000 0.709 55 S CA -0.696 57.585 58.200 0.134 0.000 0.744 55 S CB 1.019 64.265 63.200 0.076 0.000 0.942 55 S HN 0.582 nan 8.310 nan 0.000 0.570 56 P HA 0.480 nan 4.420 nan 0.000 0.206 56 P C -0.838 176.205 177.300 -0.427 0.000 1.867 56 P CA -0.187 62.774 63.100 -0.232 0.000 0.991 56 P CB -0.528 31.006 31.700 -0.275 0.000 1.822 57 Y N -2.032 118.278 120.300 0.015 0.000 2.527 57 Y HA 0.317 4.867 4.550 -0.000 0.000 0.247 57 Y C 0.447 176.227 175.900 -0.200 0.000 1.138 57 Y CA -0.334 57.706 58.100 -0.100 0.000 1.228 57 Y CB 0.357 38.733 38.460 -0.139 0.000 1.252 57 Y HN 0.074 nan 8.280 nan 0.000 0.531 58 W N -0.309 120.983 121.300 -0.013 0.000 2.902 58 W HA 0.607 5.267 4.660 -0.000 0.000 0.346 58 W C -0.580 175.881 176.519 -0.098 0.000 1.139 58 W CA -0.687 56.599 57.345 -0.098 0.000 1.139 58 W CB 1.566 30.919 29.460 -0.179 0.000 1.439 58 W HN -0.449 nan 8.180 nan 0.000 0.558 59 T N 2.803 117.470 114.554 0.188 0.000 2.807 59 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 59 T C -1.156 173.591 174.700 0.079 0.000 0.993 59 T CA -0.545 61.606 62.100 0.085 0.000 0.970 59 T CB 1.281 70.171 68.868 0.036 0.000 0.950 59 T HN 0.200 nan 8.240 nan 0.000 0.441 60 L N 1.906 123.161 121.223 0.054 0.000 2.365 60 L HA 0.737 5.077 4.340 -0.000 0.000 0.267 60 L C -0.396 176.509 176.870 0.058 0.000 1.033 60 L CA -0.029 54.843 54.840 0.053 0.000 0.802 60 L CB 1.316 43.411 42.059 0.060 0.000 1.267 60 L HN 0.662 nan 8.230 nan 0.000 0.457 61 D N 2.045 122.492 120.400 0.079 0.000 3.171 61 D HA 0.127 4.766 4.640 -0.000 0.000 0.240 61 D C -2.841 173.506 176.300 0.079 0.000 1.432 61 D CA -0.582 53.458 54.000 0.066 0.000 0.892 61 D CB 1.148 41.982 40.800 0.057 0.000 1.499 61 D HN 0.306 nan 8.370 nan 0.000 0.597 62 P HA 0.254 nan 4.420 nan 0.000 0.277 62 P C 0.017 177.336 177.300 0.033 0.000 1.354 62 P CA -0.052 63.083 63.100 0.058 0.000 0.891 62 P CB 1.639 33.370 31.700 0.053 0.000 1.058 63 E N 1.532 121.748 120.200 0.027 0.000 3.055 63 E HA 0.272 4.621 4.350 -0.000 0.000 0.224 63 E C 1.439 178.041 176.600 0.004 0.000 0.662 63 E CA -0.443 55.967 56.400 0.016 0.000 1.557 63 E CB -0.092 29.620 29.700 0.020 0.000 1.888 63 E HN 0.169 nan 8.360 nan 0.000 0.399 64 S N 1.533 117.235 115.700 0.003 0.000 2.356 64 S HA -0.015 4.454 4.470 -0.000 0.000 0.219 64 S C -1.252 173.343 174.600 -0.008 0.000 1.036 64 S CA 0.915 59.113 58.200 -0.003 0.000 0.965 64 S CB -0.998 62.201 63.200 -0.001 0.000 0.864 64 S HN 0.365 nan 8.310 nan 0.000 0.471 65 P HA 0.179 nan 4.420 nan 0.000 0.239 65 P C 0.769 178.059 177.300 -0.016 0.000 1.184 65 P CA 1.031 64.127 63.100 -0.006 0.000 0.760 65 P CB -0.230 31.473 31.700 0.005 0.000 0.884 66 G N -0.962 107.825 108.800 -0.021 0.000 2.265 66 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.246 66 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.246 66 G C -1.224 173.668 174.900 -0.014 0.000 1.299 66 G CA -0.492 44.579 45.100 -0.049 0.000 1.117 66 G HN 0.147 nan 8.290 nan 0.000 0.485 67 S N -1.014 114.677 115.700 -0.015 0.000 2.638 67 S HA 0.914 5.384 4.470 -0.000 0.000 0.302 67 S C -0.546 174.255 174.600 0.334 0.000 1.096 67 S CA -0.232 58.045 58.200 0.129 0.000 0.953 67 S CB 2.066 65.347 63.200 0.136 0.000 1.107 67 S HN 0.942 nan 8.310 nan 0.000 0.503 68 T N 1.708 116.456 114.554 0.324 0.000 2.912 68 T HA 0.564 4.914 4.350 -0.000 0.000 0.299 68 T C -1.333 173.405 174.700 0.063 0.000 1.052 68 T CA -0.493 61.752 62.100 0.241 0.000 0.996 68 T CB 0.783 69.728 68.868 0.128 0.000 1.070 68 T HN 0.378 nan 8.240 nan 0.000 0.465 69 L N 2.734 123.862 121.223 -0.159 0.000 2.362 69 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 69 L C -0.221 176.736 176.870 0.145 0.000 0.998 69 L CA -0.683 54.000 54.840 -0.263 0.000 0.820 69 L CB 2.112 43.505 42.059 -1.110 0.000 1.270 69 L HN 0.651 nan 8.230 nan 0.000 0.415 70 T N -0.130 114.615 114.554 0.319 0.000 2.903 70 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 70 T C -0.689 173.995 174.700 -0.027 0.000 1.093 70 T CA -0.676 61.544 62.100 0.200 0.000 1.002 70 T CB 2.361 71.267 68.868 0.063 0.000 1.127 70 T HN 0.528 nan 8.240 nan 0.000 0.488 71 T N 0.671 115.063 114.554 -0.270 0.000 2.993 71 T HA 0.363 4.713 4.350 -0.000 0.000 0.312 71 T C 0.210 174.751 174.700 -0.266 0.000 1.115 71 T CA -0.799 61.054 62.100 -0.412 0.000 1.027 71 T CB 1.046 69.393 68.868 -0.869 0.000 1.116 71 T HN 0.450 nan 8.240 nan 0.000 0.464 72 R N 2.929 123.315 120.500 -0.190 0.000 2.254 72 R HA 0.219 4.559 4.340 -0.000 0.000 0.195 72 R C -0.274 175.945 176.300 -0.135 0.000 0.957 72 R CA 0.168 56.190 56.100 -0.130 0.000 1.024 72 R CB -0.149 30.097 30.300 -0.089 0.000 0.952 72 R HN 0.439 nan 8.270 nan 0.000 0.484 73 N N 0.484 119.077 118.700 -0.178 0.000 2.664 73 N HA 0.235 4.975 4.740 -0.000 0.000 0.257 73 N C -1.465 173.909 175.510 -0.228 0.000 1.108 73 N CA -0.109 52.846 53.050 -0.159 0.000 0.822 73 N CB 1.799 40.215 38.487 -0.118 0.000 1.199 73 N HN 0.094 nan 8.380 nan 0.000 0.529 74 A N 1.437 124.120 122.820 -0.227 0.000 2.484 74 A HA 0.389 4.709 4.320 -0.000 0.000 0.268 74 A C 0.656 178.126 177.584 -0.190 0.000 1.114 74 A CA 0.305 52.179 52.037 -0.271 0.000 0.780 74 A CB 0.016 18.898 19.000 -0.197 0.000 1.061 74 A HN 0.396 nan 8.150 nan 0.000 0.505 75 T N 1.321 115.726 114.554 -0.249 0.000 2.949 75 T HA 0.477 4.826 4.350 -0.000 0.000 0.287 75 T C 1.071 175.629 174.700 -0.237 0.000 1.034 75 T CA -0.108 61.856 62.100 -0.227 0.000 1.018 75 T CB 0.319 68.974 68.868 -0.355 0.000 1.135 75 T HN 0.777 nan 8.240 nan 0.000 0.532 76 F N 1.307 121.154 119.950 -0.171 0.000 2.250 76 F HA 0.153 4.680 4.527 -0.000 0.000 0.301 76 F C 1.888 177.600 175.800 -0.146 0.000 1.077 76 F CA 0.962 58.885 58.000 -0.127 0.000 1.348 76 F CB -0.678 38.242 39.000 -0.133 0.000 1.040 76 F HN 0.422 nan 8.300 nan 0.000 0.509 77 K N 0.575 120.319 120.400 -1.094 0.000 2.519 77 K HA -0.103 4.217 4.320 -0.000 0.000 0.196 77 K C 0.777 177.110 176.600 -0.445 0.000 1.041 77 K CA 1.118 56.871 56.287 -0.889 0.000 0.954 77 K CB -0.588 31.055 32.500 -1.428 0.000 0.774 77 K HN 0.463 nan 8.250 nan 0.000 0.480 78 N N -0.280 118.260 118.700 -0.266 0.000 2.373 78 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 78 N C -0.306 175.307 175.510 0.172 0.000 1.082 78 N CA 0.199 53.265 53.050 0.027 0.000 0.885 78 N CB 0.500 38.888 38.487 -0.166 0.000 0.977 78 N HN -0.059 nan 8.380 nan 0.000 0.462 79 T N 0.705 115.274 114.554 0.025 0.000 2.934 79 T HA 0.428 4.777 4.350 -0.000 0.000 0.306 79 T C 0.615 175.204 174.700 -0.184 0.000 1.042 79 T CA 0.487 62.558 62.100 -0.048 0.000 1.145 79 T CB 0.662 69.547 68.868 0.029 0.000 0.982 79 T HN 0.398 nan 8.240 nan 0.000 0.544 80 G N 1.809 110.261 108.800 -0.580 0.000 2.337 80 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 80 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 80 G C -1.066 173.059 174.900 -1.291 0.000 1.335 80 G CA -0.996 43.625 45.100 -0.799 0.000 0.875 80 G HN 0.631 nan 8.290 nan 0.000 0.579 81 T N 1.019 114.993 114.554 -0.966 0.000 2.749 81 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 81 T C -1.155 173.060 174.700 -0.809 0.000 0.970 81 T CA 0.144 61.828 62.100 -0.693 0.000 0.980 81 T CB 0.591 69.343 68.868 -0.193 0.000 0.924 81 T HN 0.372 nan 8.240 nan 0.000 0.456 82 Y N 1.785 121.955 120.300 -0.217 0.000 2.364 82 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 82 Y C 0.530 176.535 175.900 0.175 0.000 0.975 82 Y CA -1.151 56.882 58.100 -0.112 0.000 1.089 82 Y CB 1.461 39.648 38.460 -0.454 0.000 1.192 82 Y HN 0.363 nan 8.280 nan 0.000 0.454 83 R N 2.284 123.018 120.500 0.390 0.000 2.599 83 R HA 0.725 5.065 4.340 -0.000 0.000 0.295 83 R C -1.754 174.653 176.300 0.178 0.000 0.963 83 R CA -0.566 55.694 56.100 0.265 0.000 0.883 83 R CB 1.609 31.984 30.300 0.125 0.000 1.171 83 R HN 0.888 nan 8.270 nan 0.000 0.450 84 c N 3.210 121.692 118.600 -0.197 0.000 2.340 84 c HA 0.618 5.188 4.570 -0.000 0.000 0.323 84 c C -0.265 173.633 174.090 -0.320 0.000 1.260 84 c CA -0.103 55.853 56.329 -0.623 0.000 1.464 84 c CB 1.098 42.843 42.510 -1.275 0.000 2.156 84 c HN 0.845 nan 8.230 nan 0.000 0.476 85 T N 4.137 118.544 114.554 -0.245 0.000 2.863 85 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 85 T C -0.357 174.258 174.700 -0.142 0.000 1.009 85 T CA -0.263 61.749 62.100 -0.147 0.000 0.989 85 T CB 0.936 69.756 68.868 -0.080 0.000 1.004 85 T HN 0.781 nan 8.240 nan 0.000 0.455 86 E N 4.542 124.676 120.200 -0.109 0.000 2.406 86 E HA -0.022 4.328 4.350 -0.000 0.000 0.247 86 E C 1.136 177.693 176.600 -0.071 0.000 1.160 86 E CA -0.039 56.307 56.400 -0.090 0.000 0.950 86 E CB 0.582 30.242 29.700 -0.066 0.000 0.993 86 E HN 0.560 nan 8.360 nan 0.000 0.472 87 L N 3.973 125.152 121.223 -0.075 0.000 1.965 87 L HA -0.278 4.062 4.340 -0.000 0.000 0.226 87 L C 1.033 177.880 176.870 -0.039 0.000 1.083 87 L CA 2.440 57.248 54.840 -0.053 0.000 0.790 87 L CB -0.474 41.556 42.059 -0.049 0.000 0.898 87 L HN 0.834 nan 8.230 nan 0.000 0.439 95 T N 1.889 116.427 114.554 -0.027 0.000 3.172 95 T HA 0.522 4.872 4.350 -0.000 0.000 0.320 95 T C -0.979 173.755 174.700 0.057 0.000 1.085 95 T CA -0.321 61.784 62.100 0.007 0.000 1.052 95 T CB 2.104 70.956 68.868 -0.027 0.000 1.107 95 T HN -0.034 nan 8.240 nan 0.000 0.458 96 T N 3.287 117.914 114.554 0.121 0.000 2.863 96 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 96 T C -0.947 173.868 174.700 0.192 0.000 1.009 96 T CA -0.576 61.631 62.100 0.179 0.000 0.989 96 T CB 1.264 70.256 68.868 0.206 0.000 1.004 96 T HN 0.605 nan 8.240 nan 0.000 0.455 97 I N 1.880 122.543 120.570 0.155 0.000 2.769 97 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 97 I C -1.396 174.649 176.117 -0.120 0.000 1.128 97 I CA -0.806 60.536 61.300 0.071 0.000 1.031 97 I CB 1.924 39.990 38.000 0.109 0.000 1.235 97 I HN 0.609 nan 8.210 nan 0.000 0.423 98 H N 7.988 126.774 119.070 -0.473 0.000 2.505 98 H HA 0.372 4.928 4.556 -0.000 0.000 0.338 98 H C -1.928 173.122 175.328 -0.464 0.000 1.057 98 H CA -0.627 54.940 56.048 -0.803 0.000 1.202 98 H CB 2.195 30.748 29.762 -2.015 0.000 1.466 98 H HN 0.477 nan 8.280 nan 0.000 0.499 99 L N 7.032 127.885 121.223 -0.616 0.000 2.296 99 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 99 L C -1.551 175.140 176.870 -0.300 0.000 1.023 99 L CA -0.591 54.113 54.840 -0.226 0.000 0.812 99 L CB 0.511 42.595 42.059 0.042 0.000 1.223 99 L HN 0.612 nan 8.230 nan 0.000 0.421 100 Y N 3.846 124.156 120.300 0.017 0.000 2.341 100 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 100 Y C 0.295 176.225 175.900 0.051 0.000 1.014 100 Y CA -0.737 57.402 58.100 0.066 0.000 1.111 100 Y CB 1.985 40.512 38.460 0.112 0.000 1.194 100 Y HN 0.252 nan 8.280 nan 0.000 0.462 101 V N 4.322 124.356 119.914 0.199 0.000 2.257 101 V HA 0.153 4.273 4.120 -0.000 0.000 0.269 101 V C 0.148 176.322 176.094 0.134 0.000 1.040 101 V CA -1.391 60.986 62.300 0.129 0.000 0.813 101 V CB 0.705 32.573 31.823 0.076 0.000 1.065 101 V HN 0.670 nan 8.190 nan 0.000 0.457 102 K N 3.535 123.999 120.400 0.107 0.000 2.036 102 K HA -0.047 4.273 4.320 -0.000 0.000 0.246 102 K C -0.522 176.112 176.600 0.058 0.000 1.148 102 K CA 0.329 56.657 56.287 0.067 0.000 1.200 102 K CB -0.113 32.409 32.500 0.036 0.000 0.964 102 K HN 0.682 nan 8.250 nan 0.000 0.364 103 D N 5.107 125.546 120.400 0.067 0.000 2.502 103 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 103 D C -1.655 174.664 176.300 0.030 0.000 1.092 103 D CA -2.414 51.626 54.000 0.065 0.000 0.839 103 D CB 1.901 42.768 40.800 0.110 0.000 1.264 103 D HN 0.251 nan 8.370 nan 0.000 0.511 104 P HA -0.007 nan 4.420 nan 0.000 0.225 104 P C 0.894 178.168 177.300 -0.044 0.000 1.156 104 P CA 0.405 63.495 63.100 -0.016 0.000 0.787 104 P CB 0.361 32.054 31.700 -0.012 0.000 0.802 105 A N -0.481 122.325 122.820 -0.024 0.000 1.968 105 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 105 A C 0.306 177.641 177.584 -0.414 0.000 1.169 105 A CA 1.007 52.947 52.037 -0.161 0.000 0.638 105 A CB -1.043 17.907 19.000 -0.083 0.000 0.812 105 A HN 0.308 nan 8.150 nan 0.000 0.446 106 H N -1.633 117.277 119.070 -0.267 0.000 2.727 106 H HA 0.491 5.047 4.556 -0.000 0.000 0.330 106 H C 0.260 175.452 175.328 -0.226 0.000 0.986 106 H CA -0.289 55.543 56.048 -0.360 0.000 1.251 106 H CB 1.782 30.958 29.762 -0.977 0.000 1.493 106 H HN 0.066 nan 8.280 nan 0.000 0.515 107 S N 1.799 117.447 115.700 -0.086 0.000 2.556 107 S HA 0.081 4.551 4.470 -0.000 0.000 0.216 107 S C -0.383 173.922 174.600 -0.490 0.000 0.970 107 S CA -0.096 57.913 58.200 -0.319 0.000 0.912 107 S CB 0.066 62.990 63.200 -0.460 0.000 0.790 107 S HN 0.525 nan 8.310 nan 0.000 0.504 108 W N 1.173 122.539 121.300 0.111 0.000 3.022 108 W HA 0.529 5.189 4.660 -0.000 0.000 0.335 108 W C -0.519 176.134 176.519 0.223 0.000 1.133 108 W CA -0.779 56.668 57.345 0.170 0.000 1.219 108 W CB 0.874 30.426 29.460 0.154 0.000 1.409 108 W HN -0.176 nan 8.180 nan 0.000 0.507 109 N N 3.137 122.139 118.700 0.504 0.000 2.479 109 N HA 0.443 5.183 4.740 -0.000 0.000 0.261 109 N C -1.219 174.469 175.510 0.295 0.000 0.979 109 N CA -0.620 52.663 53.050 0.389 0.000 0.930 109 N CB 0.757 39.400 38.487 0.260 0.000 1.172 109 N HN 0.496 nan 8.380 nan 0.000 0.499 110 L N 1.942 123.314 121.223 0.249 0.000 2.325 110 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 110 L C 0.444 177.382 176.870 0.114 0.000 1.089 110 L CA -0.496 54.445 54.840 0.169 0.000 0.836 110 L CB 0.530 42.682 42.059 0.154 0.000 1.184 110 L HN 0.445 nan 8.230 nan 0.000 0.444 111 L N 3.354 124.632 121.223 0.092 0.000 2.341 111 L HA 0.393 4.733 4.340 -0.000 0.000 0.214 111 L C 1.035 177.943 176.870 0.064 0.000 1.115 111 L CA 0.640 55.518 54.840 0.063 0.000 0.820 111 L CB -0.235 41.849 42.059 0.041 0.000 0.944 111 L HN 0.922 nan 8.230 nan 0.000 0.452 112 A N -0.904 121.956 122.820 0.067 0.000 2.608 112 A HA 0.470 4.790 4.320 -0.000 0.000 0.292 112 A C -0.361 177.267 177.584 0.072 0.000 1.066 112 A CA -0.501 51.576 52.037 0.065 0.000 0.676 112 A CB 1.323 20.352 19.000 0.048 0.000 1.277 112 A HN 0.071 nan 8.150 nan 0.000 0.413 113 Q N -0.166 119.684 119.800 0.084 0.000 2.247 113 Q HA 0.152 4.492 4.340 -0.000 0.000 0.211 113 Q C -0.475 175.603 176.000 0.129 0.000 0.861 113 Q CA 0.626 56.490 55.803 0.102 0.000 0.949 113 Q CB 0.681 29.484 28.738 0.108 0.000 1.115 113 Q HN 0.818 nan 8.270 nan 0.000 0.507 114 E N -0.741 119.519 120.200 0.099 0.000 2.321 114 E HA 0.558 4.908 4.350 -0.000 0.000 0.278 114 E C -1.251 175.346 176.600 -0.005 0.000 0.902 114 E CA -0.778 55.670 56.400 0.080 0.000 0.758 114 E CB 2.143 31.946 29.700 0.172 0.000 1.213 114 E HN -0.211 nan 8.360 nan 0.000 0.426 115 V N 1.707 121.563 119.914 -0.096 0.000 2.709 115 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 115 V C -0.616 175.377 176.094 -0.169 0.000 1.062 115 V CA -0.533 61.706 62.300 -0.102 0.000 0.901 115 V CB 2.205 33.969 31.823 -0.098 0.000 1.003 115 V HN 0.881 nan 8.190 nan 0.000 0.425 116 T N 3.192 117.679 114.554 -0.111 0.000 2.861 116 T HA 0.796 5.146 4.350 -0.000 0.000 0.287 116 T C -0.820 173.833 174.700 -0.079 0.000 1.003 116 T CA -0.485 61.546 62.100 -0.115 0.000 0.977 116 T CB 2.020 70.851 68.868 -0.063 0.000 0.996 116 T HN 0.564 nan 8.240 nan 0.000 0.448 117 V N 2.096 121.955 119.914 -0.090 0.000 3.203 117 V HA 0.731 4.851 4.120 -0.000 0.000 0.305 117 V C -1.497 174.539 176.094 -0.097 0.000 1.361 117 V CA -0.649 61.608 62.300 -0.073 0.000 1.066 117 V CB 2.420 34.200 31.823 -0.071 0.000 1.085 117 V HN 0.741 nan 8.190 nan 0.000 0.456 118 V N 1.359 121.210 119.914 -0.105 0.000 2.667 118 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 118 V C 0.259 176.298 176.094 -0.090 0.000 1.048 118 V CA -0.620 61.590 62.300 -0.149 0.000 0.928 118 V CB 1.594 33.272 31.823 -0.240 0.000 1.004 118 V HN 0.960 nan 8.190 nan 0.000 0.444 119 E N 1.405 121.557 120.200 -0.080 0.000 2.537 119 E HA 0.087 4.437 4.350 -0.000 0.000 0.269 119 E C 1.410 177.991 176.600 -0.031 0.000 1.038 119 E CA 1.293 57.668 56.400 -0.041 0.000 0.977 119 E CB 0.217 29.900 29.700 -0.029 0.000 0.973 119 E HN 1.107 nan 8.360 nan 0.000 0.456 120 G N 2.387 111.179 108.800 -0.012 0.000 2.353 120 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.258 120 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.258 120 G C 0.425 175.325 174.900 -0.001 0.000 1.013 120 G CA 0.791 45.890 45.100 -0.002 0.000 0.622 120 G HN 0.586 nan 8.290 nan 0.000 0.535 121 Q N 0.563 120.355 119.800 -0.013 0.000 2.382 121 Q HA 0.439 4.779 4.340 -0.000 0.000 0.229 121 Q C 0.364 176.360 176.000 -0.006 0.000 1.006 121 Q CA -0.262 55.535 55.803 -0.010 0.000 0.916 121 Q CB 0.559 29.284 28.738 -0.023 0.000 1.235 121 Q HN 0.538 nan 8.270 nan 0.000 0.512 122 E N -0.279 119.921 120.200 0.001 0.000 2.343 122 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 122 E C -1.658 174.925 176.600 -0.028 0.000 1.047 122 E CA -0.348 56.053 56.400 0.001 0.000 0.874 122 E CB 0.939 30.652 29.700 0.022 0.000 1.033 122 E HN 0.549 nan 8.360 nan 0.000 0.409 123 A N 4.048 126.835 122.820 -0.055 0.000 2.357 123 A HA 0.420 4.740 4.320 -0.000 0.000 0.295 123 A C -1.122 176.399 177.584 -0.105 0.000 1.121 123 A CA -0.685 51.303 52.037 -0.082 0.000 0.742 123 A CB 1.209 20.145 19.000 -0.107 0.000 1.181 123 A HN 0.379 nan 8.150 nan 0.000 0.454 124 V N 3.582 123.447 119.914 -0.082 0.000 2.439 124 V HA 0.332 4.452 4.120 -0.000 0.000 0.282 124 V C -0.052 175.998 176.094 -0.073 0.000 1.039 124 V CA -0.216 62.036 62.300 -0.080 0.000 0.913 124 V CB 1.269 33.066 31.823 -0.044 0.000 0.983 124 V HN 0.729 nan 8.190 nan 0.000 0.460 125 L N 7.459 128.640 121.223 -0.071 0.000 2.321 125 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 125 L C -1.765 175.117 176.870 0.020 0.000 1.050 125 L CA -1.561 53.248 54.840 -0.053 0.000 0.893 125 L CB 1.431 43.422 42.059 -0.113 0.000 1.272 125 L HN 0.476 nan 8.230 nan 0.000 0.435 126 P HA -0.108 nan 4.420 nan 0.000 0.234 126 P C -0.005 177.376 177.300 0.135 0.000 1.457 126 P CA 0.063 63.207 63.100 0.074 0.000 0.891 126 P CB -0.582 31.150 31.700 0.053 0.000 1.734 127 c N 2.489 121.197 118.600 0.179 0.000 2.183 127 c HA 0.256 4.826 4.570 -0.000 0.000 0.409 127 c C 1.142 175.601 174.090 0.614 0.000 1.022 127 c CA -0.597 55.897 56.329 0.276 0.000 1.367 127 c CB -1.692 40.848 42.510 0.050 0.000 1.650 127 c HN 0.336 nan 8.230 nan 0.000 0.499 128 L N 3.976 125.506 121.223 0.511 0.000 2.278 128 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 128 L C 0.458 177.634 176.870 0.510 0.000 1.072 128 L CA -0.413 54.700 54.840 0.455 0.000 0.819 128 L CB 0.181 42.394 42.059 0.256 0.000 1.176 128 L HN 0.415 nan 8.230 nan 0.000 0.435 129 I N 3.118 123.941 120.570 0.422 0.000 2.813 129 I HA -0.087 4.083 4.170 -0.000 0.000 0.287 129 I C 1.487 177.723 176.117 0.199 0.000 1.196 129 I CA 0.736 62.044 61.300 0.015 0.000 1.421 129 I CB 1.405 39.457 38.000 0.086 0.000 1.365 129 I HN 0.757 nan 8.210 nan 0.000 0.591 130 T N 0.837 115.435 114.554 0.073 0.000 3.092 130 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 130 T C -0.031 174.787 174.700 0.196 0.000 1.031 130 T CA -0.226 62.000 62.100 0.210 0.000 0.925 130 T CB -0.340 68.614 68.868 0.142 0.000 1.036 130 T HN 0.575 nan 8.240 nan 0.000 0.544 131 D N 0.819 121.268 120.400 0.082 0.000 2.470 131 D HA 0.332 4.972 4.640 -0.000 0.000 0.233 131 D C -2.498 173.706 176.300 -0.160 0.000 1.372 131 D CA -2.039 51.926 54.000 -0.059 0.000 0.994 131 D CB 2.252 43.017 40.800 -0.060 0.000 1.377 131 D HN -0.214 nan 8.370 nan 0.000 0.586 132 P HA -0.141 nan 4.420 nan 0.000 0.218 132 P C 1.091 178.310 177.300 -0.134 0.000 1.146 132 P CA 1.429 64.318 63.100 -0.351 0.000 0.820 132 P CB 0.336 31.719 31.700 -0.528 0.000 0.778 133 A N -1.021 121.727 122.820 -0.120 0.000 1.972 133 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 133 A C 1.803 179.355 177.584 -0.052 0.000 1.169 133 A CA 1.358 53.354 52.037 -0.068 0.000 0.635 133 A CB -1.431 17.532 19.000 -0.061 0.000 0.810 133 A HN 0.107 nan 8.150 nan 0.000 0.446 134 L N 0.098 121.280 121.223 -0.069 0.000 2.465 134 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 134 L C 2.120 178.957 176.870 -0.055 0.000 1.145 134 L CA 1.537 56.328 54.840 -0.080 0.000 0.834 134 L CB -0.755 41.211 42.059 -0.156 0.000 0.944 134 L HN 0.508 nan 8.230 nan 0.000 0.451 135 K N 0.180 120.583 120.400 0.006 0.000 2.227 135 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 135 K C 0.513 177.132 176.600 0.032 0.000 1.045 135 K CA 2.103 58.442 56.287 0.086 0.000 0.931 135 K CB -0.025 32.536 32.500 0.101 0.000 0.721 135 K HN 0.391 nan 8.250 nan 0.000 0.469 136 D N -0.574 119.830 120.400 0.007 0.000 2.440 136 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 136 D C 0.121 176.426 176.300 0.008 0.000 1.150 136 D CA 0.291 54.300 54.000 0.014 0.000 0.832 136 D CB 0.922 41.736 40.800 0.024 0.000 0.992 136 D HN 0.236 nan 8.370 nan 0.000 0.502 137 S N -0.332 115.361 115.700 -0.012 0.000 2.624 137 S HA 0.292 4.761 4.470 -0.000 0.000 0.246 137 S C 0.223 174.846 174.600 0.038 0.000 1.072 137 S CA -0.516 57.691 58.200 0.011 0.000 1.045 137 S CB 0.443 63.643 63.200 0.000 0.000 0.851 137 S HN -0.176 nan 8.310 nan 0.000 0.480 138 V N 2.604 122.535 119.914 0.028 0.000 2.612 138 V HA 0.871 4.991 4.120 -0.000 0.000 0.301 138 V C 0.055 176.306 176.094 0.262 0.000 1.046 138 V CA -0.279 62.111 62.300 0.150 0.000 0.946 138 V CB 1.607 33.325 31.823 -0.175 0.000 1.003 138 V HN 0.702 nan 8.190 nan 0.000 0.459 139 S N 3.789 119.617 115.700 0.214 0.000 2.543 139 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 139 S C -1.404 172.894 174.600 -0.504 0.000 1.152 139 S CA -0.684 57.484 58.200 -0.054 0.000 0.910 139 S CB 1.568 64.774 63.200 0.010 0.000 1.105 139 S HN 0.650 nan 8.310 nan 0.000 0.465 140 L N 3.800 124.554 121.223 -0.781 0.000 2.276 140 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 140 L C -0.539 176.092 176.870 -0.398 0.000 1.061 140 L CA -0.064 54.245 54.840 -0.884 0.000 0.807 140 L CB 0.794 42.074 42.059 -1.299 0.000 1.177 140 L HN 0.885 nan 8.230 nan 0.000 0.429 141 M N 4.052 123.501 119.600 -0.252 0.000 2.745 141 M HA 0.542 5.022 4.480 -0.000 0.000 0.290 141 M C -0.320 175.938 176.300 -0.070 0.000 1.262 141 M CA -0.713 54.514 55.300 -0.121 0.000 0.795 141 M CB 2.288 34.822 32.600 -0.109 0.000 1.758 141 M HN 0.504 nan 8.290 nan 0.000 0.461 142 R N -0.001 120.430 120.500 -0.114 0.000 2.810 142 R HA 0.476 4.816 4.340 -0.000 0.000 0.245 142 R C -0.267 175.953 176.300 -0.133 0.000 1.168 142 R CA -0.841 55.137 56.100 -0.203 0.000 1.096 142 R CB 1.168 31.339 30.300 -0.216 0.000 1.259 142 R HN 0.580 nan 8.270 nan 0.000 0.518 143 E N -0.193 119.928 120.200 -0.132 0.000 2.410 143 E HA 0.073 4.423 4.350 -0.000 0.000 0.255 143 E C 0.514 177.070 176.600 -0.073 0.000 1.194 143 E CA 0.570 56.916 56.400 -0.089 0.000 0.955 143 E CB 0.275 29.925 29.700 -0.083 0.000 0.988 143 E HN 0.848 nan 8.360 nan 0.000 0.461 144 G N 0.548 109.314 108.800 -0.056 0.000 2.179 144 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 144 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 144 G C 0.845 175.720 174.900 -0.041 0.000 1.010 144 G CA 0.660 45.733 45.100 -0.046 0.000 0.736 144 G HN 1.179 nan 8.290 nan 0.000 0.513 145 G N -1.569 107.206 108.800 -0.043 0.000 2.221 145 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.265 145 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.265 145 G C 0.265 175.144 174.900 -0.035 0.000 1.041 145 G CA 1.091 46.170 45.100 -0.036 0.000 0.807 145 G HN 1.014 nan 8.290 nan 0.000 0.502 146 R N -0.320 120.152 120.500 -0.046 0.000 2.474 146 R HA 0.523 4.863 4.340 -0.000 0.000 0.295 146 R C 0.756 177.030 176.300 -0.044 0.000 0.980 146 R CA -0.608 55.466 56.100 -0.042 0.000 0.934 146 R CB 0.943 31.212 30.300 -0.051 0.000 1.101 146 R HN 0.456 nan 8.270 nan 0.000 0.469 147 Q N 0.486 120.271 119.800 -0.024 0.000 2.443 147 Q HA 0.182 4.522 4.340 -0.000 0.000 0.232 147 Q C -0.296 175.698 176.000 -0.009 0.000 1.026 147 Q CA -0.233 55.564 55.803 -0.010 0.000 0.924 147 Q CB 1.364 30.112 28.738 0.016 0.000 1.256 147 Q HN 0.378 nan 8.270 nan 0.000 0.519 148 V N 2.092 122.016 119.914 0.017 0.000 2.834 148 V HA 0.213 4.333 4.120 -0.000 0.000 0.301 148 V C -0.241 175.897 176.094 0.074 0.000 1.066 148 V CA -0.457 61.873 62.300 0.051 0.000 1.052 148 V CB 0.517 32.385 31.823 0.075 0.000 1.021 148 V HN 0.601 nan 8.190 nan 0.000 0.480 149 L N 6.145 127.413 121.223 0.074 0.000 2.525 149 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 149 L C 2.066 178.994 176.870 0.097 0.000 1.218 149 L CA 0.168 55.050 54.840 0.070 0.000 0.878 149 L CB 0.074 42.169 42.059 0.061 0.000 1.127 149 L HN 0.848 nan 8.230 nan 0.000 0.492 150 R N 2.879 123.425 120.500 0.077 0.000 2.139 150 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 150 R C 1.326 177.676 176.300 0.084 0.000 1.145 150 R CA 1.504 57.652 56.100 0.079 0.000 0.976 150 R CB 0.099 30.431 30.300 0.054 0.000 0.866 150 R HN 0.566 nan 8.270 nan 0.000 0.449 151 K N 0.281 120.728 120.400 0.078 0.000 2.486 151 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 151 K C 0.124 176.782 176.600 0.096 0.000 1.033 151 K CA 0.349 56.681 56.287 0.074 0.000 1.004 151 K CB 0.226 32.762 32.500 0.060 0.000 0.798 151 K HN 0.074 nan 8.250 nan 0.000 0.495 152 T N 1.916 116.549 114.554 0.131 0.000 2.729 152 T HA 0.213 4.562 4.350 -0.000 0.000 0.296 152 T C -0.072 174.770 174.700 0.237 0.000 0.928 152 T CA -0.292 61.909 62.100 0.169 0.000 1.045 152 T CB 1.530 70.508 68.868 0.184 0.000 0.902 152 T HN -0.255 nan 8.240 nan 0.000 0.500 153 V N 6.506 126.536 119.914 0.194 0.000 2.350 153 V HA 0.575 4.695 4.120 -0.000 0.000 0.276 153 V C -0.534 175.705 176.094 0.241 0.000 1.028 153 V CA -0.653 61.749 62.300 0.170 0.000 0.860 153 V CB -0.297 31.594 31.823 0.113 0.000 0.990 153 V HN 0.905 nan 8.190 nan 0.000 0.453 154 Y N 4.432 124.799 120.300 0.112 0.000 2.705 154 Y HA 0.896 5.446 4.550 -0.000 0.000 0.332 154 Y C -1.252 174.795 175.900 0.246 0.000 1.221 154 Y CA -2.092 56.056 58.100 0.080 0.000 1.059 154 Y CB 1.670 40.126 38.460 -0.007 0.000 1.298 154 Y HN 0.509 nan 8.280 nan 0.000 0.459 155 F N -0.201 119.883 119.950 0.224 0.000 2.711 155 F HA 0.708 5.235 4.527 -0.000 0.000 0.313 155 F C -2.070 173.922 175.800 0.320 0.000 1.141 155 F CA -1.993 56.101 58.000 0.157 0.000 0.941 155 F CB 1.426 40.447 39.000 0.035 0.000 1.349 155 F HN 0.659 nan 8.300 nan 0.000 0.464 156 F N 1.547 121.614 119.950 0.195 0.000 2.422 156 F HA 0.655 5.182 4.527 -0.000 0.000 0.333 156 F C -0.238 175.561 175.800 -0.001 0.000 1.095 156 F CA -0.439 57.404 58.000 -0.261 0.000 1.038 156 F CB 1.486 40.159 39.000 -0.546 0.000 1.156 156 F HN 0.692 nan 8.300 nan 0.000 0.483 157 S N 7.294 122.384 115.700 -1.017 0.000 2.733 157 S HA 0.405 4.875 4.470 -0.000 0.000 0.307 157 S C -2.124 171.837 174.600 -1.065 0.000 1.127 157 S CA -1.537 56.240 58.200 -0.705 0.000 1.097 157 S CB 1.490 64.532 63.200 -0.263 0.000 1.003 157 S HN 0.486 nan 8.310 nan 0.000 0.477 158 P HA -0.084 nan 4.420 nan 0.000 0.216 158 P C 0.465 177.787 177.300 0.037 0.000 1.154 158 P CA 1.286 64.238 63.100 -0.247 0.000 0.865 158 P CB 0.034 31.800 31.700 0.110 0.000 0.789 159 W N -0.912 120.158 121.300 -0.383 0.000 2.737 159 W HA 0.140 4.800 4.660 -0.000 0.000 0.262 159 W C 2.003 178.431 176.519 -0.151 0.000 1.282 159 W CA 0.612 57.698 57.345 -0.432 0.000 1.386 159 W CB -0.596 28.606 29.460 -0.431 0.000 1.099 159 W HN -0.026 nan 8.180 nan 0.000 0.621 160 R N -0.996 119.525 120.500 0.035 0.000 2.419 160 R HA 0.430 4.769 4.340 -0.000 0.000 0.235 160 R C 0.827 177.128 176.300 0.002 0.000 0.899 160 R CA 0.647 56.761 56.100 0.023 0.000 1.048 160 R CB 0.755 31.058 30.300 0.003 0.000 1.182 160 R HN 0.015 nan 8.270 nan 0.000 0.544 161 G N 1.053 109.813 108.800 -0.066 0.000 2.483 161 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.521 161 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.521 161 G C -0.875 173.993 174.900 -0.054 0.000 1.278 161 G CA -1.000 44.154 45.100 0.091 0.000 0.965 161 G HN 0.026 nan 8.290 nan 0.000 0.504 162 F N 0.001 120.028 119.950 0.130 0.000 2.418 162 F HA 0.690 5.216 4.527 -0.000 0.000 0.341 162 F C 1.288 176.980 175.800 -0.179 0.000 1.120 162 F CA 0.208 58.249 58.000 0.068 0.000 1.232 162 F CB 0.962 39.989 39.000 0.045 0.000 1.175 162 F HN 0.376 nan 8.300 nan 0.000 0.569 163 I N 3.668 124.105 120.570 -0.222 0.000 2.608 163 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 163 I C -1.151 174.773 176.117 -0.321 0.000 1.049 163 I CA -0.877 60.187 61.300 -0.392 0.000 1.063 163 I CB 2.245 39.847 38.000 -0.663 0.000 1.248 163 I HN 0.258 nan 8.210 nan 0.000 0.424 164 I N 5.439 125.898 120.570 -0.185 0.000 2.382 164 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 164 I C 0.047 176.150 176.117 -0.023 0.000 1.002 164 I CA -0.227 61.030 61.300 -0.071 0.000 1.135 164 I CB 1.286 39.225 38.000 -0.102 0.000 1.288 164 I HN 0.422 nan 8.210 nan 0.000 0.448 165 R N 5.557 126.093 120.500 0.061 0.000 2.428 165 R HA 0.401 4.741 4.340 -0.000 0.000 0.294 165 R C -0.341 175.997 176.300 0.063 0.000 1.000 165 R CA -0.549 55.604 56.100 0.089 0.000 0.960 165 R CB 0.597 31.004 30.300 0.178 0.000 1.076 165 R HN 0.528 nan 8.270 nan 0.000 0.475 166 K N 1.018 121.442 120.400 0.041 0.000 3.393 166 K HA -0.207 4.113 4.320 -0.000 0.000 0.272 166 K C -0.601 176.012 176.600 0.022 0.000 1.004 166 K CA 0.616 56.920 56.287 0.029 0.000 0.764 166 K CB -1.471 31.051 32.500 0.037 0.000 1.373 166 K HN 0.749 nan 8.250 nan 0.000 0.458 167 A N 1.830 124.653 122.820 0.005 0.000 2.511 167 A HA 0.167 4.487 4.320 -0.000 0.000 0.242 167 A C 0.286 177.871 177.584 0.002 0.000 1.069 167 A CA 0.404 52.438 52.037 -0.005 0.000 0.763 167 A CB 0.306 19.287 19.000 -0.033 0.000 1.001 167 A HN 0.374 nan 8.150 nan 0.000 0.498 168 K N 1.862 122.271 120.400 0.015 0.000 2.166 168 K HA 0.435 4.755 4.320 -0.000 0.000 0.245 168 K C 0.959 177.571 176.600 0.020 0.000 0.967 168 K CA -0.937 55.362 56.287 0.021 0.000 0.863 168 K CB 1.638 34.158 32.500 0.035 0.000 1.107 168 K HN 0.282 nan 8.250 nan 0.000 0.436 169 V N 1.683 121.612 119.914 0.024 0.000 2.324 169 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 169 V C 1.967 178.087 176.094 0.044 0.000 1.060 169 V CA 2.168 64.487 62.300 0.031 0.000 1.042 169 V CB -0.800 31.052 31.823 0.049 0.000 0.650 169 V HN 0.706 nan 8.190 nan 0.000 0.450 170 L N -1.248 120.005 121.223 0.050 0.000 2.447 170 L HA -0.079 4.261 4.340 -0.000 0.000 0.225 170 L C 1.563 178.475 176.870 0.070 0.000 1.148 170 L CA 1.784 56.658 54.840 0.056 0.000 0.808 170 L CB -1.161 40.928 42.059 0.050 0.000 0.928 170 L HN 0.215 nan 8.230 nan 0.000 0.448 171 D N -0.227 120.219 120.400 0.075 0.000 2.355 171 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 171 D C 0.492 176.889 176.300 0.161 0.000 1.004 171 D CA 0.375 54.452 54.000 0.129 0.000 0.880 171 D CB 0.119 40.968 40.800 0.081 0.000 0.911 171 D HN 0.430 nan 8.370 nan 0.000 0.528 172 S N 1.171 116.912 115.700 0.069 0.000 2.525 172 S HA 0.197 4.667 4.470 -0.000 0.000 0.285 172 S C 0.236 174.896 174.600 0.100 0.000 1.283 172 S CA 0.118 58.320 58.200 0.004 0.000 1.072 172 S CB 0.620 63.815 63.200 -0.008 0.000 0.867 172 S HN 0.294 nan 8.310 nan 0.000 0.492 173 N N 0.009 118.780 118.700 0.118 0.000 3.405 173 N HA 0.230 4.970 4.740 -0.000 0.000 0.292 173 N C -1.919 173.753 175.510 0.271 0.000 1.456 173 N CA -0.605 52.546 53.050 0.169 0.000 0.861 173 N CB 0.967 39.244 38.487 -0.350 0.000 1.643 173 N HN 0.423 nan 8.380 nan 0.000 0.474 174 T N 1.056 115.643 114.554 0.054 0.000 2.772 174 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 174 T C -1.430 173.169 174.700 -0.168 0.000 0.994 174 T CA -0.104 62.075 62.100 0.131 0.000 0.951 174 T CB 0.068 68.988 68.868 0.086 0.000 0.933 174 T HN 0.254 nan 8.240 nan 0.000 0.447 175 Y N 1.367 121.666 120.300 -0.002 0.000 2.602 175 Y HA 0.725 5.274 4.550 -0.000 0.000 0.330 175 Y C 0.298 176.122 175.900 -0.126 0.000 1.114 175 Y CA -1.117 56.924 58.100 -0.098 0.000 1.182 175 Y CB 1.386 39.747 38.460 -0.165 0.000 1.305 175 Y HN 0.462 nan 8.280 nan 0.000 0.502 176 V N -2.134 117.767 119.914 -0.021 0.000 2.925 176 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 176 V C -1.144 174.784 176.094 -0.276 0.000 1.104 176 V CA -1.238 60.983 62.300 -0.133 0.000 0.954 176 V CB 1.308 33.066 31.823 -0.107 0.000 1.022 176 V HN 0.840 nan 8.190 nan 0.000 0.427 177 c N 3.808 122.138 118.600 -0.449 0.000 2.264 177 c HA 0.675 5.245 4.570 -0.000 0.000 0.324 177 c C 0.379 174.174 174.090 -0.492 0.000 1.267 177 c CA -0.389 55.492 56.329 -0.748 0.000 1.618 177 c CB -0.066 41.526 42.510 -1.531 0.000 2.278 177 c HN 0.986 nan 8.230 nan 0.000 0.499 178 K N 1.550 121.894 120.400 -0.094 0.000 2.221 178 K HA 0.756 5.076 4.320 -0.000 0.000 0.243 178 K C -0.693 176.152 176.600 0.408 0.000 0.968 178 K CA -0.400 55.998 56.287 0.185 0.000 0.846 178 K CB 1.935 34.466 32.500 0.052 0.000 1.141 178 K HN 0.541 nan 8.250 nan 0.000 0.434 179 T N 2.487 117.238 114.554 0.328 0.000 3.355 179 T HA 0.233 4.583 4.350 -0.000 0.000 0.324 179 T C -0.848 173.915 174.700 0.104 0.000 0.932 179 T CA -0.746 61.477 62.100 0.206 0.000 1.032 179 T CB 0.421 69.368 68.868 0.131 0.000 1.027 179 T HN 0.508 nan 8.240 nan 0.000 0.456 180 M N 2.576 122.218 119.600 0.070 0.000 2.036 180 M HA 0.629 5.109 4.480 -0.000 0.000 0.337 180 M C -0.374 175.940 176.300 0.023 0.000 1.012 180 M CA -1.150 54.174 55.300 0.040 0.000 0.962 180 M CB 0.797 33.419 32.600 0.035 0.000 1.423 180 M HN 0.254 nan 8.290 nan 0.000 0.405 181 V N 1.580 121.501 119.914 0.011 0.000 2.294 181 V HA 0.461 4.581 4.120 -0.000 0.000 0.272 181 V C -0.387 175.707 176.094 -0.000 0.000 1.027 181 V CA -0.708 61.593 62.300 0.001 0.000 0.823 181 V CB 0.026 31.843 31.823 -0.011 0.000 1.030 181 V HN 1.010 nan 8.190 nan 0.000 0.457 182 N N 4.349 123.051 118.700 0.003 0.000 2.586 182 N HA -0.112 4.628 4.740 -0.000 0.000 0.282 182 N C 1.275 176.785 175.510 0.001 0.000 1.171 182 N CA 1.659 54.710 53.050 0.001 0.000 0.733 182 N CB -1.116 37.371 38.487 -0.001 0.000 0.910 182 N HN 1.728 nan 8.380 nan 0.000 0.548 183 G N -0.335 108.467 108.800 0.003 0.000 2.779 183 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.230 183 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.230 183 G C 0.365 175.266 174.900 0.002 0.000 1.243 183 G CA 0.780 45.881 45.100 0.002 0.000 0.769 183 G HN 0.835 nan 8.290 nan 0.000 0.516 184 R N 2.437 122.937 120.500 -0.001 0.000 2.522 184 R HA 0.499 4.839 4.340 -0.000 0.000 0.284 184 R C -0.015 176.288 176.300 0.006 0.000 1.032 184 R CA 0.935 57.034 56.100 -0.003 0.000 1.049 184 R CB 0.252 30.547 30.300 -0.009 0.000 0.956 184 R HN 0.611 nan 8.270 nan 0.000 0.422 185 E N 2.347 122.553 120.200 0.009 0.000 2.256 185 E HA 0.338 4.688 4.350 -0.000 0.000 0.268 185 E C -1.667 174.955 176.600 0.037 0.000 0.877 185 E CA -0.608 55.809 56.400 0.029 0.000 0.757 185 E CB 1.556 31.271 29.700 0.025 0.000 1.183 185 E HN 0.548 nan 8.360 nan 0.000 0.418 186 S N 2.784 118.534 115.700 0.084 0.000 2.605 186 S HA 0.528 4.997 4.470 -0.000 0.000 0.308 186 S C -1.326 173.419 174.600 0.242 0.000 1.113 186 S CA -0.367 57.905 58.200 0.120 0.000 1.049 186 S CB 1.438 64.694 63.200 0.093 0.000 1.001 186 S HN 0.458 nan 8.310 nan 0.000 0.480 187 T N 3.482 118.129 114.554 0.155 0.000 2.840 187 T HA 0.450 4.799 4.350 -0.000 0.000 0.287 187 T C 0.162 174.888 174.700 0.042 0.000 0.991 187 T CA -0.733 61.421 62.100 0.090 0.000 0.964 187 T CB 1.414 70.292 68.868 0.016 0.000 0.954 187 T HN 0.753 nan 8.240 nan 0.000 0.438 188 S N 2.584 118.237 115.700 -0.079 0.000 2.598 188 S HA 0.353 4.823 4.470 -0.000 0.000 0.256 188 S C 0.996 175.575 174.600 -0.034 0.000 1.350 188 S CA -0.547 57.620 58.200 -0.055 0.000 0.984 188 S CB -0.013 63.048 63.200 -0.231 0.000 0.930 188 S HN 0.870 nan 8.310 nan 0.000 0.577 189 T N -1.441 113.121 114.554 0.013 0.000 2.729 189 T HA 0.529 4.878 4.350 -0.000 0.000 0.298 189 T C 0.767 175.469 174.700 0.004 0.000 1.013 189 T CA -0.333 61.778 62.100 0.019 0.000 0.957 189 T CB -0.475 68.424 68.868 0.051 0.000 1.130 189 T HN 1.036 nan 8.240 nan 0.000 0.526 190 G N -0.072 108.740 108.800 0.021 0.000 2.467 190 G HA2 0.511 4.471 3.960 -0.000 0.000 0.257 190 G HA3 0.511 4.471 3.960 -0.000 0.000 0.257 190 G C -0.468 174.481 174.900 0.083 0.000 1.227 190 G CA -0.804 44.319 45.100 0.038 0.000 0.835 190 G HN 0.702 nan 8.290 nan 0.000 0.556 191 I N 1.595 122.233 120.570 0.114 0.000 2.355 191 I HA 0.198 4.367 4.170 -0.000 0.000 0.288 191 I C -0.318 175.953 176.117 0.256 0.000 0.999 191 I CA -1.224 60.162 61.300 0.144 0.000 1.163 191 I CB 1.424 39.472 38.000 0.080 0.000 1.316 191 I HN 0.658 nan 8.210 nan 0.000 0.454 192 W N 8.686 130.014 121.300 0.047 0.000 2.387 192 W HA 0.410 5.070 4.660 -0.000 0.000 0.310 192 W C -1.598 174.962 176.519 0.068 0.000 1.181 192 W CA -0.726 56.647 57.345 0.048 0.000 1.333 192 W CB 1.277 30.752 29.460 0.025 0.000 1.286 192 W HN 0.395 nan 8.180 nan 0.000 0.455 193 L N 7.572 128.521 121.223 -0.458 0.000 2.307 193 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 193 L C -1.041 175.204 176.870 -1.040 0.000 1.023 193 L CA -0.330 54.162 54.840 -0.579 0.000 0.810 193 L CB 1.464 43.436 42.059 -0.146 0.000 1.231 193 L HN 0.407 nan 8.230 nan 0.000 0.423 194 K N 3.945 123.868 120.400 -0.795 0.000 2.463 194 K HA 0.689 5.009 4.320 -0.000 0.000 0.255 194 K C -1.901 174.543 176.600 -0.261 0.000 0.942 194 K CA -0.456 55.484 56.287 -0.579 0.000 0.814 194 K CB 1.603 33.803 32.500 -0.499 0.000 1.122 194 K HN 0.411 nan 8.250 nan 0.000 0.425 195 V N 4.693 124.511 119.914 -0.160 0.000 2.459 195 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 195 V C -0.496 175.567 176.094 -0.052 0.000 1.029 195 V CA -0.990 61.254 62.300 -0.093 0.000 0.874 195 V CB 1.671 33.458 31.823 -0.061 0.000 0.985 195 V HN 0.769 nan 8.190 nan 0.000 0.438 196 N N 3.133 121.795 118.700 -0.063 0.000 2.362 196 N HA 0.312 5.052 4.740 -0.000 0.000 0.298 196 N C 0.898 176.373 175.510 -0.057 0.000 1.048 196 N CA -0.697 52.326 53.050 -0.044 0.000 0.858 196 N CB 2.588 41.039 38.487 -0.060 0.000 1.218 196 N HN 0.748 nan 8.380 nan 0.000 0.488 197 R N 0.109 120.599 120.500 -0.018 0.000 2.235 197 R HA 0.032 4.372 4.340 -0.000 0.000 0.213 197 R C 0.616 176.890 176.300 -0.044 0.000 1.059 197 R CA 0.769 56.859 56.100 -0.017 0.000 0.997 197 R CB -0.095 30.218 30.300 0.021 0.000 0.884 197 R HN 0.346 nan 8.270 nan 0.000 0.462 198 V N -3.456 116.422 119.914 -0.059 0.000 3.216 198 V HA 0.375 4.495 4.120 -0.000 0.000 0.302 198 V C -1.213 174.826 176.094 -0.093 0.000 1.286 198 V CA -1.515 60.742 62.300 -0.070 0.000 1.048 198 V CB 1.612 33.433 31.823 -0.003 0.000 1.081 198 V HN 0.138 nan 8.190 nan 0.000 0.442 199 H N 2.900 121.972 119.070 0.003 0.000 2.848 199 H HA 0.427 4.983 4.556 -0.000 0.000 0.341 199 H C -2.214 173.116 175.328 0.003 0.000 1.060 199 H CA -0.219 55.831 56.048 0.004 0.000 1.444 199 H CB 0.676 30.438 29.762 0.001 0.000 1.446 199 H HN 0.649 nan 8.280 nan 0.000 0.583 200 P HA -0.001 nan 4.420 nan 0.000 0.271 200 P C -0.733 176.601 177.300 0.057 0.000 1.233 200 P CA -0.087 63.056 63.100 0.071 0.000 0.764 200 P CB 0.739 32.479 31.700 0.067 0.000 0.825 201 E N 4.333 124.549 120.200 0.025 0.000 2.320 201 E HA 0.661 5.011 4.350 -0.000 0.000 0.264 201 E C -2.861 173.729 176.600 -0.017 0.000 0.923 201 E CA -2.993 53.410 56.400 0.006 0.000 0.796 201 E CB 0.619 30.316 29.700 -0.005 0.000 1.262 201 E HN 0.152 nan 8.360 nan 0.000 0.428 202 P HA 0.107 nan 4.420 nan 0.000 0.270 202 P C -2.388 174.869 177.300 -0.072 0.000 1.223 202 P CA -0.897 62.187 63.100 -0.027 0.000 0.785 202 P CB -0.144 31.551 31.700 -0.008 0.000 0.923 203 P HA -0.022 nan 4.420 nan 0.000 0.269 203 P C -0.620 176.607 177.300 -0.123 0.000 1.215 203 P CA 0.156 63.131 63.100 -0.209 0.000 0.780 203 P CB 0.500 31.980 31.700 -0.367 0.000 0.898 204 Q N 1.530 121.246 119.800 -0.140 0.000 2.299 204 Q HA 0.439 4.779 4.340 -0.000 0.000 0.246 204 Q C 0.194 176.162 176.000 -0.053 0.000 0.935 204 Q CA -0.231 55.515 55.803 -0.094 0.000 0.887 204 Q CB 0.996 29.658 28.738 -0.126 0.000 1.223 204 Q HN 0.486 nan 8.270 nan 0.000 0.439 205 I N 1.325 121.879 120.570 -0.026 0.000 2.569 205 I HA 0.388 4.558 4.170 -0.000 0.000 0.296 205 I C -0.200 175.918 176.117 0.001 0.000 1.028 205 I CA -0.711 60.592 61.300 0.004 0.000 1.082 205 I CB 2.119 40.130 38.000 0.019 0.000 1.264 205 I HN 0.316 nan 8.210 nan 0.000 0.429 206 K N 6.750 127.158 120.400 0.014 0.000 2.541 206 K HA 0.551 4.871 4.320 -0.000 0.000 0.250 206 K C -1.922 174.684 176.600 0.011 0.000 0.950 206 K CA -0.545 55.746 56.287 0.007 0.000 0.805 206 K CB 1.847 34.349 32.500 0.003 0.000 1.166 206 K HN 0.559 nan 8.250 nan 0.000 0.430 207 L N 3.825 125.051 121.223 0.004 0.000 2.298 207 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 207 L C -0.854 176.002 176.870 -0.023 0.000 1.013 207 L CA -0.428 54.410 54.840 -0.003 0.000 0.824 207 L CB 1.608 43.672 42.059 0.008 0.000 1.221 207 L HN 0.724 nan 8.230 nan 0.000 0.418 208 E N 6.269 126.445 120.200 -0.039 0.000 2.218 208 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 208 E C -2.465 174.080 176.600 -0.091 0.000 0.879 208 E CA -1.844 54.524 56.400 -0.053 0.000 0.762 208 E CB 2.228 31.905 29.700 -0.037 0.000 1.166 208 E HN 0.254 nan 8.360 nan 0.000 0.415 209 P HA 0.009 nan 4.420 nan 0.000 0.276 209 P C 0.447 177.706 177.300 -0.069 0.000 1.244 209 P CA -0.215 62.836 63.100 -0.083 0.000 0.801 209 P CB 1.428 33.070 31.700 -0.096 0.000 1.006 210 S N 0.472 116.148 115.700 -0.041 0.000 2.507 210 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 210 S C 0.522 175.114 174.600 -0.014 0.000 0.988 210 S CA 0.681 58.868 58.200 -0.022 0.000 0.944 210 S CB -0.819 62.374 63.200 -0.012 0.000 0.762 210 S HN 0.701 nan 8.310 nan 0.000 0.526 211 K N -0.424 119.961 120.400 -0.026 0.000 2.639 211 K HA 0.631 4.951 4.320 -0.000 0.000 0.279 211 K C -1.562 175.027 176.600 -0.018 0.000 0.976 211 K CA -0.934 55.351 56.287 -0.004 0.000 0.861 211 K CB 0.800 33.309 32.500 0.016 0.000 1.436 211 K HN 0.472 nan 8.250 nan 0.000 0.400 212 L N -0.923 120.312 121.223 0.021 0.000 2.672 212 L HA 0.822 5.162 4.340 -0.000 0.000 0.256 212 L C -1.967 175.025 176.870 0.203 0.000 0.946 212 L CA -0.636 54.223 54.840 0.032 0.000 0.889 212 L CB 2.247 44.238 42.059 -0.113 0.000 1.441 212 L HN 0.448 nan 8.230 nan 0.000 0.418 213 V N 2.770 122.780 119.914 0.159 0.000 2.577 213 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 213 V C -0.262 175.922 176.094 0.151 0.000 1.042 213 V CA -0.390 62.018 62.300 0.180 0.000 0.872 213 V CB 1.811 33.671 31.823 0.063 0.000 0.998 213 V HN 0.835 nan 8.190 nan 0.000 0.423 214 R N 4.191 124.827 120.500 0.227 0.000 2.797 214 R HA 0.355 4.695 4.340 -0.000 0.000 0.230 214 R C -0.984 175.406 176.300 0.149 0.000 1.591 214 R CA -0.298 55.886 56.100 0.140 0.000 1.501 214 R CB 0.565 30.929 30.300 0.106 0.000 1.524 214 R HN 0.701 nan 8.270 nan 0.000 0.711 215 I N 2.224 122.820 120.570 0.044 0.000 2.441 215 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 215 I C -0.827 175.285 176.117 -0.007 0.000 1.049 215 I CA 0.335 61.606 61.300 -0.048 0.000 1.381 215 I CB 0.372 38.305 38.000 -0.111 0.000 1.409 215 I HN 0.641 nan 8.210 nan 0.000 0.523 216 R N 3.683 124.179 120.500 -0.007 0.000 2.753 216 R HA 0.213 4.553 4.340 -0.000 0.000 0.272 216 R C 0.457 176.773 176.300 0.027 0.000 1.034 216 R CA -0.323 55.789 56.100 0.020 0.000 0.869 216 R CB 0.809 31.130 30.300 0.034 0.000 1.264 216 R HN 0.664 nan 8.270 nan 0.000 0.481 217 G N 0.521 109.350 108.800 0.049 0.000 2.708 217 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.210 217 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.210 217 G C 0.444 175.379 174.900 0.059 0.000 1.141 217 G CA 0.997 46.138 45.100 0.069 0.000 0.788 217 G HN 0.670 nan 8.290 nan 0.000 0.531 218 E N -0.254 119.977 120.200 0.051 0.000 4.092 218 E HA 0.613 4.963 4.350 -0.000 0.000 0.295 218 E C 0.715 177.353 176.600 0.064 0.000 0.821 218 E CA -0.442 55.991 56.400 0.054 0.000 1.543 218 E CB -0.136 29.589 29.700 0.041 0.000 2.143 218 E HN 0.022 nan 8.360 nan 0.000 0.465 219 A N 0.625 123.472 122.820 0.045 0.000 2.573 219 A HA 0.392 4.712 4.320 -0.000 0.000 0.250 219 A C -0.036 177.563 177.584 0.024 0.000 1.049 219 A CA 0.777 52.833 52.037 0.032 0.000 0.767 219 A CB -0.903 18.106 19.000 0.015 0.000 0.965 219 A HN 0.640 nan 8.150 nan 0.000 0.514 220 A N 2.710 125.530 122.820 -0.002 0.000 2.555 220 A HA 0.650 4.970 4.320 -0.000 0.000 0.297 220 A C -0.747 176.753 177.584 -0.142 0.000 1.060 220 A CA -0.382 51.604 52.037 -0.085 0.000 0.710 220 A CB 1.060 20.005 19.000 -0.092 0.000 1.282 220 A HN 1.025 nan 8.150 nan 0.000 0.399 221 Q N 1.521 121.206 119.800 -0.192 0.000 2.356 221 Q HA 0.778 5.118 4.340 -0.000 0.000 0.270 221 Q C -1.839 174.013 176.000 -0.247 0.000 1.058 221 Q CA -0.617 55.079 55.803 -0.177 0.000 0.802 221 Q CB 1.629 30.303 28.738 -0.106 0.000 1.303 221 Q HN 0.714 nan 8.270 nan 0.000 0.444 222 I N 3.837 124.265 120.570 -0.236 0.000 2.468 222 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 222 I C -0.945 175.093 176.117 -0.132 0.000 1.038 222 I CA -0.931 60.219 61.300 -0.251 0.000 1.083 222 I CB 2.008 39.762 38.000 -0.411 0.000 1.223 222 I HN 0.346 nan 8.210 nan 0.000 0.443 223 V N 5.421 125.278 119.914 -0.095 0.000 2.370 223 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 223 V C -0.159 175.924 176.094 -0.018 0.000 1.029 223 V CA -0.572 61.703 62.300 -0.042 0.000 0.870 223 V CB 1.603 33.407 31.823 -0.031 0.000 0.984 223 V HN 0.881 nan 8.190 nan 0.000 0.451 224 c N 6.468 125.074 118.600 0.010 0.000 2.271 224 c HA 0.832 5.402 4.570 -0.000 0.000 0.323 224 c C 0.513 174.633 174.090 0.051 0.000 1.245 224 c CA -0.255 56.093 56.329 0.033 0.000 1.548 224 c CB -0.414 42.126 42.510 0.051 0.000 2.214 224 c HN 1.001 nan 8.230 nan 0.000 0.477 225 S N 4.607 120.341 115.700 0.057 0.000 2.638 225 S HA 0.971 5.441 4.470 -0.000 0.000 0.302 225 S C -0.587 174.075 174.600 0.104 0.000 1.096 225 S CA -0.383 57.868 58.200 0.086 0.000 0.953 225 S CB 1.841 65.088 63.200 0.078 0.000 1.107 225 S HN 1.867 nan 8.310 nan 0.000 0.503 226 A N 0.563 123.483 122.820 0.166 0.000 2.515 226 A HA 0.816 5.135 4.320 -0.000 0.000 0.298 226 A C -0.582 177.106 177.584 0.174 0.000 1.059 226 A CA -0.713 51.426 52.037 0.169 0.000 0.698 226 A CB 1.678 20.843 19.000 0.276 0.000 1.289 226 A HN 0.760 nan 8.150 nan 0.000 0.404 227 T N 1.388 115.920 114.554 -0.037 0.000 2.863 227 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 227 T C -0.782 173.696 174.700 -0.371 0.000 1.009 227 T CA -0.348 61.689 62.100 -0.105 0.000 0.989 227 T CB 1.177 69.908 68.868 -0.228 0.000 1.004 227 T HN 0.778 nan 8.240 nan 0.000 0.455 228 N N -0.166 118.346 118.700 -0.314 0.000 2.710 228 N HA 0.558 5.297 4.740 -0.000 0.000 0.257 228 N C 0.306 175.854 175.510 0.064 0.000 1.327 228 N CA -0.351 52.480 53.050 -0.364 0.000 0.861 228 N CB 1.197 39.052 38.487 -1.053 0.000 1.532 228 N HN 0.506 nan 8.380 nan 0.000 0.499 229 A N 0.706 123.585 122.820 0.098 0.000 2.119 229 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 229 A C 0.281 178.113 177.584 0.412 0.000 1.152 229 A CA 1.083 53.267 52.037 0.244 0.000 0.708 229 A CB -0.202 18.889 19.000 0.152 0.000 0.805 229 A HN 0.644 nan 8.150 nan 0.000 0.460 230 E N -1.390 119.024 120.200 0.356 0.000 2.359 230 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 230 E C 0.740 177.477 176.600 0.229 0.000 0.920 230 E CA -0.178 56.424 56.400 0.336 0.000 0.788 230 E CB 1.954 31.775 29.700 0.202 0.000 1.279 230 E HN 0.018 nan 8.360 nan 0.000 0.438 231 V N -0.876 118.911 119.914 -0.211 0.000 2.667 231 V HA 0.029 4.149 4.120 -0.000 0.000 0.252 231 V C 1.227 177.297 176.094 -0.041 0.000 1.065 231 V CA 1.088 63.158 62.300 -0.383 0.000 1.083 231 V CB -0.827 30.622 31.823 -0.623 0.000 0.692 231 V HN 0.720 nan 8.190 nan 0.000 0.468 232 G N 1.885 110.731 108.800 0.077 0.000 2.843 232 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 232 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 232 G C -0.438 174.608 174.900 0.243 0.000 0.709 232 G CA 0.068 45.224 45.100 0.092 0.000 2.089 232 G HN 0.764 nan 8.290 nan 0.000 0.571 233 F N -0.730 119.209 119.950 -0.019 0.000 2.703 233 F HA 0.651 5.178 4.527 -0.000 0.000 0.308 233 F C -1.330 174.474 175.800 0.007 0.000 1.126 233 F CA -1.807 56.197 58.000 0.006 0.000 0.959 233 F CB 1.340 40.356 39.000 0.026 0.000 1.297 233 F HN 0.087 nan 8.300 nan 0.000 0.441 234 N N 0.448 119.184 118.700 0.060 0.000 2.381 234 N HA 0.836 5.576 4.740 -0.000 0.000 0.294 234 N C -1.996 173.564 175.510 0.083 0.000 1.216 234 N CA -0.724 52.299 53.050 -0.046 0.000 0.803 234 N CB 2.510 40.985 38.487 -0.020 0.000 1.372 234 N HN 0.668 nan 8.380 nan 0.000 0.500 235 V N 2.285 122.219 119.914 0.034 0.000 2.733 235 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 235 V C -0.643 175.480 176.094 0.048 0.000 1.084 235 V CA -0.856 61.494 62.300 0.084 0.000 0.905 235 V CB 1.544 33.438 31.823 0.118 0.000 1.010 235 V HN 0.653 nan 8.190 nan 0.000 0.424 236 I N 2.465 123.068 120.570 0.055 0.000 2.865 236 I HA 0.675 4.845 4.170 -0.000 0.000 0.302 236 I C -1.570 174.581 176.117 0.057 0.000 1.140 236 I CA -1.087 60.239 61.300 0.045 0.000 1.021 236 I CB 2.316 40.336 38.000 0.033 0.000 1.233 236 I HN 0.641 nan 8.210 nan 0.000 0.427 237 L N 3.368 124.629 121.223 0.063 0.000 2.334 237 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 237 L C -0.559 176.356 176.870 0.075 0.000 1.014 237 L CA -0.560 54.334 54.840 0.091 0.000 0.815 237 L CB 1.815 43.946 42.059 0.118 0.000 1.268 237 L HN 0.755 nan 8.230 nan 0.000 0.428 238 K N 3.347 123.785 120.400 0.063 0.000 2.435 238 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 238 K C -1.269 175.204 176.600 -0.211 0.000 0.954 238 K CA -0.824 55.444 56.287 -0.032 0.000 0.820 238 K CB 2.769 35.250 32.500 -0.031 0.000 1.292 238 K HN 0.428 nan 8.250 nan 0.000 0.436 239 R N 1.077 121.372 120.500 -0.343 0.000 2.393 239 R HA 0.391 4.731 4.340 -0.000 0.000 0.315 239 R C 0.340 176.453 176.300 -0.311 0.000 0.952 239 R CA 0.420 56.111 56.100 -0.681 0.000 0.842 239 R CB 1.001 30.924 30.300 -0.627 0.000 1.163 239 R HN 0.828 nan 8.270 nan 0.000 0.450 240 G N 3.574 112.224 108.800 -0.251 0.000 2.622 240 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.307 240 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.307 240 G C 0.118 174.967 174.900 -0.085 0.000 1.226 240 G CA 0.585 45.612 45.100 -0.122 0.000 0.997 240 G HN 0.720 nan 8.290 nan 0.000 0.551 241 D N 1.156 121.520 120.400 -0.061 0.000 2.402 241 D HA 0.246 4.885 4.640 -0.000 0.000 0.216 241 D C 0.465 176.743 176.300 -0.037 0.000 1.128 241 D CA 0.641 54.618 54.000 -0.039 0.000 0.833 241 D CB 0.334 41.119 40.800 -0.024 0.000 0.971 241 D HN 0.277 nan 8.370 nan 0.000 0.503 242 T N 1.248 115.770 114.554 -0.054 0.000 2.749 242 T HA 0.140 4.490 4.350 -0.000 0.000 0.287 242 T C 0.211 174.888 174.700 -0.040 0.000 0.970 242 T CA -0.513 61.563 62.100 -0.041 0.000 0.980 242 T CB 2.259 71.101 68.868 -0.043 0.000 0.924 242 T HN -0.100 nan 8.240 nan 0.000 0.456 243 K N 4.223 124.613 120.400 -0.017 0.000 2.276 243 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 243 K C -0.580 176.024 176.600 0.007 0.000 1.044 243 K CA -0.622 55.663 56.287 -0.003 0.000 0.944 243 K CB 0.374 32.877 32.500 0.004 0.000 1.012 243 K HN 0.286 nan 8.250 nan 0.000 0.472 244 L N 2.864 124.100 121.223 0.022 0.000 2.468 244 L HA 0.230 4.569 4.340 -0.000 0.000 0.254 244 L C -0.001 176.889 176.870 0.033 0.000 1.171 244 L CA 0.093 54.955 54.840 0.037 0.000 0.809 244 L CB 0.687 42.788 42.059 0.071 0.000 1.155 244 L HN 0.619 nan 8.230 nan 0.000 0.473 245 E N 1.515 121.734 120.200 0.033 0.000 2.173 245 E HA 0.471 4.821 4.350 -0.000 0.000 0.249 245 E C -1.180 175.437 176.600 0.028 0.000 0.923 245 E CA -0.050 56.365 56.400 0.025 0.000 0.754 245 E CB 0.197 29.909 29.700 0.020 0.000 1.177 245 E HN 0.216 nan 8.360 nan 0.000 0.430 246 I N 4.010 124.596 120.570 0.027 0.000 2.569 246 I HA 0.437 4.607 4.170 -0.000 0.000 0.296 246 I C -1.971 174.156 176.117 0.017 0.000 1.028 246 I CA -2.488 58.828 61.300 0.026 0.000 1.082 246 I CB 1.362 39.382 38.000 0.033 0.000 1.264 246 I HN 0.282 nan 8.210 nan 0.000 0.429 247 P HA 0.260 nan 4.420 nan 0.000 0.272 247 P C -0.641 176.663 177.300 0.007 0.000 1.230 247 P CA -0.461 62.643 63.100 0.008 0.000 0.788 247 P CB 1.604 33.308 31.700 0.007 0.000 0.949 248 L N 2.384 123.607 121.223 -0.001 0.000 2.357 248 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 248 L C 0.037 176.909 176.870 0.003 0.000 1.080 248 L CA -0.500 54.338 54.840 -0.004 0.000 0.803 248 L CB 0.764 42.808 42.059 -0.025 0.000 1.174 248 L HN 0.401 nan 8.230 nan 0.000 0.443 249 N N 2.055 120.763 118.700 0.013 0.000 2.352 249 N HA 0.342 5.082 4.740 -0.000 0.000 0.291 249 N C -1.444 174.090 175.510 0.040 0.000 1.040 249 N CA -0.293 52.772 53.050 0.025 0.000 0.864 249 N CB 2.188 40.693 38.487 0.030 0.000 1.440 249 N HN 0.480 nan 8.380 nan 0.000 0.483 250 S N 1.244 116.974 115.700 0.051 0.000 2.569 250 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 250 S C -1.649 173.024 174.600 0.121 0.000 1.111 250 S CA -0.466 57.788 58.200 0.090 0.000 0.887 250 S CB 1.953 65.191 63.200 0.064 0.000 1.095 250 S HN 0.536 nan 8.310 nan 0.000 0.476 251 D N 0.396 120.904 120.400 0.181 0.000 2.692 251 D HA 0.431 5.071 4.640 -0.000 0.000 0.290 251 D C -2.068 174.352 176.300 0.200 0.000 1.281 251 D CA -0.387 53.711 54.000 0.163 0.000 0.804 251 D CB 1.481 42.327 40.800 0.076 0.000 1.331 251 D HN 0.390 nan 8.370 nan 0.000 0.432 252 F N 1.381 121.265 119.950 -0.111 0.000 2.507 252 F HA 0.432 4.959 4.527 -0.000 0.000 0.325 252 F C 0.801 176.401 175.800 -0.334 0.000 1.116 252 F CA -0.135 57.650 58.000 -0.358 0.000 0.930 252 F CB 1.606 40.308 39.000 -0.496 0.000 1.146 252 F HN 0.273 nan 8.300 nan 0.000 0.447 253 Q N 2.783 121.966 119.800 -1.030 0.000 2.497 253 Q HA 0.111 4.451 4.340 -0.000 0.000 0.180 253 Q C 0.365 175.903 176.000 -0.771 0.000 0.778 253 Q CA -0.133 55.214 55.803 -0.760 0.000 0.803 253 Q CB 0.322 28.662 28.738 -0.664 0.000 1.129 253 Q HN 0.585 nan 8.270 nan 0.000 0.597 254 D N 0.626 120.476 120.400 -0.916 0.000 2.255 254 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 254 D C 0.517 176.524 176.300 -0.490 0.000 0.997 254 D CA 0.937 54.660 54.000 -0.462 0.000 0.906 254 D CB 0.136 40.832 40.800 -0.173 0.000 1.047 254 D HN 0.133 nan 8.370 nan 0.000 0.458 255 N N -0.962 117.451 118.700 -0.478 0.000 2.547 255 N HA 0.074 4.814 4.740 -0.000 0.000 0.285 255 N C -1.496 173.859 175.510 -0.258 0.000 1.600 255 N CA -0.214 52.674 53.050 -0.270 0.000 0.872 255 N CB 0.644 39.150 38.487 0.031 0.000 1.412 255 N HN 0.080 nan 8.380 nan 0.000 0.489 256 Y N -2.728 117.085 120.300 -0.813 0.000 2.609 256 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 256 Y C -1.786 173.840 175.900 -0.457 0.000 1.129 256 Y CA -1.277 56.581 58.100 -0.403 0.000 1.040 256 Y CB 0.460 38.817 38.460 -0.172 0.000 1.310 256 Y HN -0.186 nan 8.280 nan 0.000 0.460 257 Y N 1.653 122.102 120.300 0.249 0.000 2.320 257 Y HA 0.547 5.097 4.550 -0.000 0.000 0.324 257 Y C 0.120 176.265 175.900 0.408 0.000 1.190 257 Y CA -0.484 57.824 58.100 0.346 0.000 1.215 257 Y CB 1.765 40.540 38.460 0.526 0.000 1.221 257 Y HN 0.617 nan 8.280 nan 0.000 0.486 258 K N 2.923 123.604 120.400 0.470 0.000 2.371 258 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 258 K C -1.648 175.151 176.600 0.332 0.000 0.934 258 K CA -0.836 55.691 56.287 0.399 0.000 0.798 258 K CB 1.099 33.751 32.500 0.252 0.000 1.204 258 K HN 0.616 nan 8.250 nan 0.000 0.427 259 K N 2.674 123.261 120.400 0.311 0.000 2.482 259 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 259 K C -1.357 175.323 176.600 0.133 0.000 0.936 259 K CA -0.945 55.438 56.287 0.161 0.000 0.791 259 K CB 2.324 34.843 32.500 0.031 0.000 1.213 259 K HN 0.259 nan 8.250 nan 0.000 0.428 260 V N 2.238 122.201 119.914 0.082 0.000 2.864 260 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 260 V C -0.419 175.700 176.094 0.042 0.000 1.073 260 V CA -1.098 61.240 62.300 0.064 0.000 0.956 260 V CB 1.949 33.804 31.823 0.053 0.000 1.023 260 V HN 0.640 nan 8.190 nan 0.000 0.435 261 R N 2.333 122.857 120.500 0.040 0.000 2.467 261 R HA 0.664 5.004 4.340 -0.000 0.000 0.299 261 R C -0.705 175.610 176.300 0.025 0.000 1.120 261 R CA -0.334 55.786 56.100 0.033 0.000 0.940 261 R CB 1.740 32.065 30.300 0.041 0.000 1.161 261 R HN 0.846 nan 8.270 nan 0.000 0.506 262 A N 4.578 127.407 122.820 0.015 0.000 2.253 262 A HA 0.376 4.696 4.320 -0.000 0.000 0.316 262 A C -0.094 177.488 177.584 -0.003 0.000 1.327 262 A CA -0.582 51.455 52.037 -0.000 0.000 0.917 262 A CB 0.565 19.563 19.000 -0.003 0.000 1.162 262 A HN 0.697 nan 8.150 nan 0.000 0.535 263 L N 3.012 124.225 121.223 -0.017 0.000 2.315 263 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 263 L C 0.260 177.108 176.870 -0.038 0.000 1.089 263 L CA -0.007 54.825 54.840 -0.012 0.000 0.833 263 L CB 1.120 43.169 42.059 -0.016 0.000 1.170 263 L HN 0.679 nan 8.230 nan 0.000 0.442 264 S N 5.529 121.222 115.700 -0.013 0.000 2.482 264 S HA 0.764 5.234 4.470 -0.000 0.000 0.303 264 S C -0.786 173.815 174.600 0.002 0.000 1.091 264 S CA -0.613 57.576 58.200 -0.018 0.000 1.057 264 S CB 1.123 64.318 63.200 -0.008 0.000 1.031 264 S HN 0.563 nan 8.310 nan 0.000 0.485 265 L N 4.010 125.234 121.223 0.001 0.000 2.434 265 L HA 0.564 4.904 4.340 -0.000 0.000 0.260 265 L C 0.269 177.156 176.870 0.028 0.000 0.983 265 L CA -0.821 54.037 54.840 0.030 0.000 0.820 265 L CB 2.226 44.320 42.059 0.058 0.000 1.361 265 L HN 0.602 nan 8.230 nan 0.000 0.410 266 N N 0.929 119.652 118.700 0.038 0.000 2.348 266 N HA 0.257 4.996 4.740 -0.000 0.000 0.183 266 N C -0.183 175.352 175.510 0.042 0.000 1.094 266 N CA 0.320 53.390 53.050 0.033 0.000 0.885 266 N CB 1.663 40.166 38.487 0.027 0.000 1.065 266 N HN 0.595 nan 8.380 nan 0.000 0.472 267 A N 0.980 123.833 122.820 0.055 0.000 2.550 267 A HA 0.414 4.734 4.320 -0.000 0.000 0.282 267 A C -0.436 177.195 177.584 0.077 0.000 1.071 267 A CA -0.680 51.394 52.037 0.060 0.000 0.838 267 A CB 0.399 19.430 19.000 0.052 0.000 1.361 267 A HN -0.070 nan 8.150 nan 0.000 0.408 268 V N 0.506 120.472 119.914 0.088 0.000 2.530 268 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 268 V C -0.108 176.029 176.094 0.071 0.000 1.048 268 V CA -0.440 61.916 62.300 0.093 0.000 0.997 268 V CB 0.829 32.728 31.823 0.126 0.000 0.987 268 V HN 0.716 nan 8.190 nan 0.000 0.477 269 D N 2.765 123.219 120.400 0.091 0.000 2.511 269 D HA 0.348 4.988 4.640 -0.000 0.000 0.276 269 D C 0.438 176.824 176.300 0.144 0.000 1.220 269 D CA -0.166 53.932 54.000 0.164 0.000 1.077 269 D CB 0.939 41.824 40.800 0.142 0.000 1.126 269 D HN 0.570 nan 8.370 nan 0.000 0.583 270 F N 0.042 119.969 119.950 -0.038 0.000 2.789 270 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 270 F C 2.228 177.999 175.800 -0.048 0.000 1.132 270 F CA 0.190 58.153 58.000 -0.062 0.000 1.404 270 F CB 0.160 39.132 39.000 -0.047 0.000 1.114 270 F HN 0.048 nan 8.300 nan 0.000 0.584 271 Q N 0.033 119.916 119.800 0.138 0.000 2.424 271 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 271 Q C 1.048 177.088 176.000 0.067 0.000 0.933 271 Q CA 0.638 56.490 55.803 0.082 0.000 0.929 271 Q CB -0.028 28.753 28.738 0.073 0.000 1.037 271 Q HN 0.338 nan 8.270 nan 0.000 0.511 272 D N 0.291 120.731 120.400 0.067 0.000 2.277 272 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 272 D C 0.372 176.763 176.300 0.151 0.000 0.962 272 D CA 0.241 54.333 54.000 0.154 0.000 0.865 272 D CB 0.237 41.142 40.800 0.175 0.000 0.939 272 D HN 0.132 nan 8.370 nan 0.000 0.510 273 A N 0.188 122.944 122.820 -0.106 0.000 2.425 273 A HA 0.537 4.857 4.320 -0.000 0.000 0.242 273 A C 0.919 178.527 177.584 0.040 0.000 1.077 273 A CA 0.741 52.664 52.037 -0.191 0.000 0.781 273 A CB 0.537 19.344 19.000 -0.322 0.000 1.020 273 A HN 0.289 nan 8.150 nan 0.000 0.494 274 G N -0.606 108.269 108.800 0.124 0.000 2.340 274 G HA2 0.292 4.252 3.960 -0.000 0.000 0.282 274 G HA3 0.292 4.252 3.960 -0.000 0.000 0.282 274 G C -1.052 173.969 174.900 0.201 0.000 1.312 274 G CA -0.638 44.521 45.100 0.099 0.000 0.942 274 G HN 0.848 nan 8.290 nan 0.000 0.495 275 I N 1.318 121.935 120.570 0.078 0.000 2.304 275 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 275 I C -0.494 175.651 176.117 0.047 0.000 1.018 275 I CA -0.524 60.847 61.300 0.118 0.000 1.260 275 I CB 0.714 38.748 38.000 0.056 0.000 1.390 275 I HN 0.355 nan 8.210 nan 0.000 0.475 276 Y N 4.141 124.476 120.300 0.058 0.000 2.320 276 Y HA 0.345 4.894 4.550 -0.000 0.000 0.324 276 Y C 0.575 176.494 175.900 0.031 0.000 1.190 276 Y CA -0.294 57.834 58.100 0.046 0.000 1.215 276 Y CB 1.477 39.963 38.460 0.043 0.000 1.221 276 Y HN 0.396 nan 8.280 nan 0.000 0.486 277 S N 1.238 117.018 115.700 0.132 0.000 2.532 277 S HA 0.352 4.822 4.470 -0.000 0.000 0.299 277 S C -1.330 173.324 174.600 0.090 0.000 1.105 277 S CA -0.715 57.537 58.200 0.088 0.000 1.018 277 S CB 1.284 64.508 63.200 0.041 0.000 1.021 277 S HN 0.750 nan 8.310 nan 0.000 0.483 278 c N 4.843 123.490 118.600 0.079 0.000 2.255 278 c HA 0.783 5.353 4.570 -0.000 0.000 0.326 278 c C -0.394 173.732 174.090 0.060 0.000 1.258 278 c CA -0.097 56.275 56.329 0.072 0.000 1.676 278 c CB -1.229 41.319 42.510 0.064 0.000 2.314 278 c HN 0.682 nan 8.230 nan 0.000 0.509 279 V N 5.797 125.748 119.914 0.062 0.000 2.540 279 V HA 0.879 4.999 4.120 -0.000 0.000 0.302 279 V C 0.272 176.412 176.094 0.077 0.000 1.035 279 V CA -0.238 62.097 62.300 0.058 0.000 0.873 279 V CB 1.463 33.315 31.823 0.047 0.000 0.992 279 V HN 1.108 nan 8.190 nan 0.000 0.428 280 A N 3.501 126.371 122.820 0.084 0.000 2.475 280 A HA 1.025 5.345 4.320 -0.000 0.000 0.301 280 A C -0.439 177.212 177.584 0.112 0.000 1.059 280 A CA -0.360 51.754 52.037 0.129 0.000 0.710 280 A CB 2.159 21.249 19.000 0.150 0.000 1.288 280 A HN 1.329 nan 8.150 nan 0.000 0.408 281 S N 0.963 116.755 115.700 0.153 0.000 2.535 281 S HA 0.742 5.212 4.470 -0.000 0.000 0.272 281 S C -0.861 173.832 174.600 0.155 0.000 1.149 281 S CA -0.693 57.576 58.200 0.116 0.000 0.888 281 S CB 1.459 64.707 63.200 0.080 0.000 1.110 281 S HN 1.478 nan 8.310 nan 0.000 0.463 282 N N -0.020 118.748 118.700 0.114 0.000 3.439 282 N HA 0.391 5.131 4.740 -0.000 0.000 0.343 282 N C 0.304 175.863 175.510 0.081 0.000 1.597 282 N CA -0.199 52.926 53.050 0.124 0.000 0.733 282 N CB -0.484 38.076 38.487 0.121 0.000 1.973 282 N HN 0.584 nan 8.380 nan 0.000 0.646 283 D N -0.307 120.140 120.400 0.078 0.000 2.178 283 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 283 D C 1.472 177.804 176.300 0.054 0.000 0.980 283 D CA 1.175 55.214 54.000 0.065 0.000 0.842 283 D CB -0.491 40.352 40.800 0.073 0.000 0.948 283 D HN 0.228 nan 8.370 nan 0.000 0.472 284 V N -0.089 119.855 119.914 0.050 0.000 2.346 284 V HA 0.286 4.406 4.120 -0.000 0.000 0.244 284 V C 1.622 177.735 176.094 0.032 0.000 1.037 284 V CA 1.416 63.739 62.300 0.039 0.000 1.029 284 V CB -0.411 31.432 31.823 0.035 0.000 0.663 284 V HN 0.653 nan 8.190 nan 0.000 0.454 285 G N -1.383 107.436 108.800 0.032 0.000 2.348 285 G HA2 0.450 4.409 3.960 -0.000 0.000 0.296 285 G HA3 0.450 4.409 3.960 -0.000 0.000 0.296 285 G C -1.326 173.593 174.900 0.032 0.000 1.258 285 G CA -0.031 45.086 45.100 0.028 0.000 0.868 285 G HN -0.036 nan 8.290 nan 0.000 0.488 286 T N 0.081 114.651 114.554 0.027 0.000 2.841 286 T HA 0.700 5.050 4.350 -0.000 0.000 0.283 286 T C -0.418 174.296 174.700 0.022 0.000 1.000 286 T CA -0.439 61.680 62.100 0.031 0.000 0.977 286 T CB 1.989 70.875 68.868 0.031 0.000 0.979 286 T HN 0.677 nan 8.240 nan 0.000 0.446 287 R N 1.506 122.021 120.500 0.025 0.000 2.534 287 R HA 0.702 5.042 4.340 -0.000 0.000 0.301 287 R C -1.142 175.173 176.300 0.025 0.000 0.961 287 R CA -0.303 55.807 56.100 0.016 0.000 0.871 287 R CB 1.317 31.619 30.300 0.003 0.000 1.170 287 R HN 0.655 nan 8.270 nan 0.000 0.446 288 T N 2.117 116.684 114.554 0.022 0.000 2.900 288 T HA 0.816 5.166 4.350 -0.000 0.000 0.295 288 T C -1.368 173.348 174.700 0.026 0.000 1.044 288 T CA -0.595 61.522 62.100 0.028 0.000 0.995 288 T CB 1.815 70.698 68.868 0.027 0.000 1.072 288 T HN 0.689 nan 8.240 nan 0.000 0.473 289 A N 1.678 124.518 122.820 0.033 0.000 2.449 289 A HA 0.833 5.153 4.320 -0.000 0.000 0.302 289 A C -0.376 177.235 177.584 0.046 0.000 1.048 289 A CA -0.690 51.366 52.037 0.032 0.000 0.708 289 A CB 1.745 20.762 19.000 0.028 0.000 1.274 289 A HN 0.664 nan 8.150 nan 0.000 0.410 290 T N 1.815 116.396 114.554 0.045 0.000 2.885 290 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 290 T C -0.347 174.393 174.700 0.066 0.000 1.019 290 T CA -0.198 61.940 62.100 0.063 0.000 1.010 290 T CB 1.122 70.021 68.868 0.052 0.000 1.022 290 T HN 1.050 nan 8.240 nan 0.000 0.466 291 M N 1.797 121.457 119.600 0.100 0.000 2.575 291 M HA 0.654 5.134 4.480 -0.000 0.000 0.284 291 M C -1.414 174.973 176.300 0.145 0.000 1.253 291 M CA -0.761 54.591 55.300 0.088 0.000 0.861 291 M CB 1.846 34.472 32.600 0.044 0.000 1.733 291 M HN 0.284 nan 8.290 nan 0.000 0.462 292 N N 1.352 120.127 118.700 0.125 0.000 2.354 292 N HA 0.503 5.242 4.740 -0.000 0.000 0.287 292 N C -2.292 173.354 175.510 0.226 0.000 1.016 292 N CA -0.289 52.866 53.050 0.174 0.000 0.871 292 N CB 1.772 40.325 38.487 0.111 0.000 1.299 292 N HN 0.850 nan 8.380 nan 0.000 0.482 293 F N 2.563 122.559 119.950 0.076 0.000 2.458 293 F HA 0.393 4.920 4.527 -0.000 0.000 0.336 293 F C -0.646 175.160 175.800 0.011 0.000 1.114 293 F CA -0.658 57.346 58.000 0.007 0.000 0.987 293 F CB 1.272 40.250 39.000 -0.036 0.000 1.130 293 F HN 0.363 nan 8.300 nan 0.000 0.458 294 Q N 4.836 124.597 119.800 -0.065 0.000 2.375 294 Q HA 0.689 5.029 4.340 -0.000 0.000 0.271 294 Q C -1.597 174.117 176.000 -0.478 0.000 1.074 294 Q CA -1.159 54.470 55.803 -0.289 0.000 0.808 294 Q CB 3.451 32.129 28.738 -0.100 0.000 1.327 294 Q HN 0.471 nan 8.270 nan 0.000 0.441 295 V N 2.178 121.751 119.914 -0.569 0.000 2.624 295 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 295 V C -0.748 174.901 176.094 -0.740 0.000 1.077 295 V CA -0.601 61.342 62.300 -0.596 0.000 0.905 295 V CB 1.703 33.084 31.823 -0.736 0.000 1.025 295 V HN 0.614 nan 8.190 nan 0.000 0.440 296 V N 0.000 119.671 119.914 -0.404 0.000 2.409 296 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 296 V CA 0.000 62.176 62.300 -0.207 0.000 1.235 296 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 296 V HN 0.000 nan 8.190 nan 0.000 0.556