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 3m13_1_D DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLRLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL K 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 T N 2.995 117.545 114.554 -0.008 0.000 2.776 2 T HA 0.513 4.864 4.350 0.001 0.000 0.292 2 T C -0.623 174.110 174.700 0.054 0.000 0.921 2 T CA 0.123 62.206 62.100 -0.028 0.000 1.038 2 T CB 0.015 68.900 68.868 0.029 0.000 0.910 2 T HN 0.474 nan 8.240 nan 0.000 0.536 3 H N 2.239 121.208 119.070 -0.169 0.000 2.499 3 H HA 0.657 5.214 4.556 0.001 0.000 0.340 3 H C -1.155 173.987 175.328 -0.310 0.000 1.148 3 H CA -0.992 55.008 56.048 -0.079 0.000 1.215 3 H CB 0.707 30.433 29.762 -0.059 0.000 1.529 3 H HN 0.469 nan 8.280 nan 0.000 0.510 4 F N 1.153 120.845 119.950 -0.430 0.000 2.631 4 F HA 0.196 4.724 4.527 0.001 0.000 0.328 4 F C 1.066 176.667 175.800 -0.331 0.000 1.067 4 F CA -0.716 57.138 58.000 -0.242 0.000 0.969 4 F CB 1.648 40.561 39.000 -0.145 0.000 1.332 4 F HN 0.577 nan 8.300 nan 0.000 0.490 5 D N 0.059 120.511 120.400 0.088 0.000 2.103 5 D HA 0.024 4.664 4.640 0.001 0.000 0.199 5 D C 0.009 176.316 176.300 0.012 0.000 0.978 5 D CA 1.622 55.647 54.000 0.041 0.000 0.829 5 D CB 0.249 41.083 40.800 0.058 0.000 0.981 5 D HN 0.004 nan 8.370 nan 0.000 0.464 6 V N 0.937 120.866 119.914 0.024 0.000 2.789 6 V HA 0.394 4.514 4.120 0.001 0.000 0.311 6 V C -0.187 175.865 176.094 -0.069 0.000 1.073 6 V CA -0.793 61.495 62.300 -0.021 0.000 0.921 6 V CB 2.780 34.586 31.823 -0.028 0.000 1.009 6 V HN -0.116 nan 8.190 nan 0.000 0.426 7 I N 3.166 123.690 120.570 -0.077 0.000 2.441 7 I HA 0.577 4.747 4.170 0.001 0.000 0.295 7 I C -0.798 175.266 176.117 -0.089 0.000 0.994 7 I CA -0.861 60.360 61.300 -0.131 0.000 1.144 7 I CB 2.161 40.109 38.000 -0.086 0.000 1.314 7 I HN 0.295 nan 8.210 nan 0.000 0.445 8 V N 6.815 126.659 119.914 -0.116 0.000 2.409 8 V HA 0.331 4.451 4.120 0.001 0.000 0.291 8 V C -0.196 175.863 176.094 -0.058 0.000 1.020 8 V CA -0.723 61.536 62.300 -0.070 0.000 0.848 8 V CB 1.814 33.587 31.823 -0.083 0.000 0.990 8 V HN 0.359 nan 8.190 nan 0.000 0.430 9 V N 4.062 123.979 119.914 0.006 0.000 2.350 9 V HA 0.814 4.934 4.120 0.001 0.000 0.276 9 V C 0.675 176.792 176.094 0.038 0.000 1.028 9 V CA 0.380 62.698 62.300 0.030 0.000 0.860 9 V CB 0.857 32.778 31.823 0.164 0.000 0.990 9 V HN 1.278 nan 8.190 nan 0.000 0.453 10 G N 4.475 113.276 108.800 0.002 0.000 3.055 10 G HA2 0.199 4.160 3.960 0.001 0.000 0.654 10 G HA3 0.199 4.160 3.960 0.001 0.000 0.654 10 G C -0.159 174.760 174.900 0.030 0.000 1.134 10 G CA -0.299 44.822 45.100 0.035 0.000 1.049 10 G HN 1.499 nan 8.290 nan 0.000 0.458 11 A N 1.784 124.618 122.820 0.023 0.000 3.249 11 A HA 0.811 5.131 4.320 0.001 0.000 0.297 11 A C 1.280 178.879 177.584 0.025 0.000 1.302 11 A CA 1.035 53.071 52.037 -0.002 0.000 1.074 11 A CB -0.083 18.898 19.000 -0.031 0.000 1.132 11 A HN 1.936 nan 8.150 nan 0.000 0.575 12 G N -0.270 108.562 108.800 0.054 0.000 3.075 12 G HA2 0.366 4.327 3.960 0.001 0.000 0.156 12 G HA3 0.366 4.327 3.960 0.001 0.000 0.156 12 G C 1.202 176.079 174.900 -0.038 0.000 1.403 12 G CA 0.636 45.759 45.100 0.039 0.000 1.033 12 G HN 0.332 nan 8.290 nan 0.000 0.589 13 S N 0.158 115.876 115.700 0.030 0.000 2.359 13 S HA -0.175 4.295 4.470 0.001 0.000 0.223 13 S C 2.429 176.909 174.600 -0.199 0.000 1.039 13 S CA 1.885 60.058 58.200 -0.044 0.000 1.042 13 S CB -0.282 62.915 63.200 -0.005 0.000 0.915 13 S HN 0.330 nan 8.310 nan 0.000 0.439 14 M N 0.710 120.179 119.600 -0.219 0.000 2.248 14 M HA 0.154 4.634 4.480 0.001 0.000 0.265 14 M C 2.556 178.753 176.300 -0.172 0.000 1.079 14 M CA 1.339 56.477 55.300 -0.270 0.000 1.150 14 M CB -2.069 30.349 32.600 -0.302 0.000 1.366 14 M HN 0.433 nan 8.290 nan 0.000 0.433 15 G N -0.079 108.662 108.800 -0.098 0.000 2.403 15 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 15 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 15 G C 1.575 176.414 174.900 -0.102 0.000 1.154 15 G CA 0.633 45.686 45.100 -0.079 0.000 0.784 15 G HN 0.313 nan 8.290 nan 0.000 0.538 16 M N 1.438 120.983 119.600 -0.091 0.000 2.229 16 M HA 0.250 4.730 4.480 0.001 0.000 0.264 16 M C 2.576 178.762 176.300 -0.189 0.000 1.063 16 M CA 1.329 56.584 55.300 -0.076 0.000 1.114 16 M CB -0.267 32.325 32.600 -0.014 0.000 1.387 16 M HN 0.222 nan 8.290 nan 0.000 0.420 17 A N -0.509 122.111 122.820 -0.333 0.000 1.898 17 A HA 0.113 4.433 4.320 0.001 0.000 0.216 17 A C 2.341 179.666 177.584 -0.433 0.000 1.181 17 A CA 1.674 53.256 52.037 -0.758 0.000 0.620 17 A CB -1.311 17.283 19.000 -0.676 0.000 0.819 17 A HN 0.568 nan 8.150 nan 0.000 0.442 18 A N -0.282 122.382 122.820 -0.260 0.000 1.883 18 A HA 0.064 4.384 4.320 0.001 0.000 0.217 18 A C 2.420 179.923 177.584 -0.135 0.000 1.186 18 A CA 2.038 53.972 52.037 -0.170 0.000 0.624 18 A CB -1.450 17.476 19.000 -0.124 0.000 0.822 18 A HN 0.752 nan 8.150 nan 0.000 0.444 19 G N -1.738 106.993 108.800 -0.116 0.000 2.422 19 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 19 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 19 G C 1.546 176.419 174.900 -0.044 0.000 1.146 19 G CA 1.289 46.343 45.100 -0.078 0.000 0.769 19 G HN 0.687 nan 8.290 nan 0.000 0.547 20 Y N 0.896 121.080 120.300 -0.193 0.000 2.145 20 Y HA -0.144 4.407 4.550 0.001 0.000 0.286 20 Y C 2.999 178.823 175.900 -0.126 0.000 1.145 20 Y CA 2.063 60.077 58.100 -0.143 0.000 1.148 20 Y CB -0.085 38.246 38.460 -0.215 0.000 0.981 20 Y HN 0.122 nan 8.280 nan 0.000 0.507 21 Q N 0.646 120.281 119.800 -0.274 0.000 2.152 21 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 21 Q C 2.394 178.240 176.000 -0.258 0.000 0.985 21 Q CA 1.963 57.570 55.803 -0.327 0.000 0.863 21 Q CB -0.528 28.110 28.738 -0.166 0.000 0.904 21 Q HN 0.597 nan 8.270 nan 0.000 0.422 22 L N -0.317 120.800 121.223 -0.175 0.000 2.023 22 L HA -0.107 4.233 4.340 0.001 0.000 0.205 22 L C 2.466 179.266 176.870 -0.117 0.000 1.073 22 L CA 1.065 55.834 54.840 -0.119 0.000 0.745 22 L CB -0.652 41.357 42.059 -0.082 0.000 0.900 22 L HN 0.107 nan 8.230 nan 0.000 0.435 23 A N -0.166 122.585 122.820 -0.116 0.000 1.972 23 A HA -0.258 4.063 4.320 0.001 0.000 0.219 23 A C 2.334 179.852 177.584 -0.111 0.000 1.169 23 A CA 1.874 53.864 52.037 -0.078 0.000 0.635 23 A CB -0.467 18.510 19.000 -0.038 0.000 0.810 23 A HN 0.318 nan 8.150 nan 0.000 0.446 24 K N -0.139 120.126 120.400 -0.226 0.000 2.147 24 K HA -0.163 4.157 4.320 0.001 0.000 0.205 24 K C 1.633 178.146 176.600 -0.144 0.000 1.049 24 K CA 1.566 57.709 56.287 -0.240 0.000 0.936 24 K CB -0.134 32.085 32.500 -0.469 0.000 0.722 24 K HN 0.693 nan 8.250 nan 0.000 0.446 25 Q N -0.808 118.915 119.800 -0.128 0.000 2.322 25 Q HA 0.123 4.463 4.340 0.001 0.000 0.203 25 Q C 0.617 176.588 176.000 -0.048 0.000 0.923 25 Q CA 0.439 56.194 55.803 -0.079 0.000 0.949 25 Q CB 0.684 29.378 28.738 -0.074 0.000 1.039 25 Q HN 0.497 nan 8.270 nan 0.000 0.496 26 G N 0.868 109.643 108.800 -0.042 0.000 2.153 26 G HA2 -0.267 3.693 3.960 0.001 0.000 0.252 26 G HA3 -0.267 3.693 3.960 0.001 0.000 0.252 26 G C 0.176 175.072 174.900 -0.006 0.000 0.994 26 G CA 0.060 45.150 45.100 -0.017 0.000 0.698 26 G HN 0.262 nan 8.290 nan 0.000 0.521 27 V N 0.830 120.735 119.914 -0.014 0.000 2.555 27 V HA 0.271 4.392 4.120 0.001 0.000 0.286 27 V C 1.112 177.225 176.094 0.032 0.000 1.044 27 V CA -0.190 62.112 62.300 0.004 0.000 1.026 27 V CB 1.626 33.442 31.823 -0.012 0.000 0.981 27 V HN 0.381 nan 8.190 nan 0.000 0.480 28 K N 3.591 124.031 120.400 0.068 0.000 2.338 28 K HA 0.274 4.594 4.320 0.001 0.000 0.290 28 K C -0.427 176.296 176.600 0.206 0.000 1.069 28 K CA 0.004 56.375 56.287 0.140 0.000 0.941 28 K CB 0.239 32.814 32.500 0.124 0.000 1.023 28 K HN 0.844 nan 8.250 nan 0.000 0.477 29 T N 4.754 119.398 114.554 0.150 0.000 2.841 29 T HA 0.339 4.690 4.350 0.001 0.000 0.283 29 T C -1.120 173.408 174.700 -0.288 0.000 1.000 29 T CA -0.743 61.337 62.100 -0.033 0.000 0.977 29 T CB 1.282 70.113 68.868 -0.062 0.000 0.979 29 T HN 0.503 nan 8.240 nan 0.000 0.446 30 L N 3.683 124.516 121.223 -0.649 0.000 2.322 30 L HA 0.749 5.089 4.340 0.001 0.000 0.281 30 L C -1.680 174.910 176.870 -0.467 0.000 1.014 30 L CA -0.593 53.718 54.840 -0.882 0.000 0.815 30 L CB 0.895 41.979 42.059 -1.626 0.000 1.247 30 L HN 0.569 nan 8.230 nan 0.000 0.421 31 L N 5.551 126.568 121.223 -0.345 0.000 2.329 31 L HA 0.745 5.085 4.340 0.001 0.000 0.279 31 L C -0.916 175.812 176.870 -0.238 0.000 1.014 31 L CA -0.569 54.133 54.840 -0.229 0.000 0.814 31 L CB 2.082 44.052 42.059 -0.148 0.000 1.257 31 L HN 0.364 nan 8.230 nan 0.000 0.424 32 V N 1.607 121.400 119.914 -0.201 0.000 2.638 32 V HA 0.491 4.611 4.120 0.001 0.000 0.306 32 V C -1.223 174.777 176.094 -0.156 0.000 1.052 32 V CA -0.547 61.625 62.300 -0.214 0.000 0.885 32 V CB 2.092 33.767 31.823 -0.246 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.424 33 D N 2.302 122.601 120.400 -0.169 0.000 2.819 33 D HA 0.691 5.331 4.640 0.001 0.000 0.232 33 D C 0.743 176.872 176.300 -0.284 0.000 1.160 33 D CA -0.012 53.891 54.000 -0.161 0.000 0.858 33 D CB 2.423 43.179 40.800 -0.073 0.000 1.610 33 D HN 0.581 nan 8.370 nan 0.000 0.481 34 A N 2.471 125.051 122.820 -0.401 0.000 2.070 34 A HA 0.055 4.376 4.320 0.001 0.000 0.220 34 A C 0.280 177.237 177.584 -1.044 0.000 1.159 34 A CA 1.164 52.772 52.037 -0.715 0.000 0.656 34 A CB -0.361 18.063 19.000 -0.960 0.000 0.800 34 A HN 0.479 nan 8.150 nan 0.000 0.453 35 F N -1.974 117.710 119.950 -0.444 0.000 3.064 35 F HA 0.503 5.030 4.527 0.001 0.000 0.322 35 F C -0.052 175.380 175.800 -0.613 0.000 1.463 35 F CA -0.979 56.663 58.000 -0.598 0.000 1.044 35 F CB 0.401 38.885 39.000 -0.860 0.000 1.743 35 F HN -0.135 nan 8.300 nan 0.000 0.423 36 D N 1.128 121.413 120.400 -0.192 0.000 2.438 36 D HA 0.365 5.005 4.640 0.001 0.000 0.257 36 D C -2.845 173.558 176.300 0.171 0.000 1.148 36 D CA -2.224 51.723 54.000 -0.088 0.000 0.902 36 D CB 0.858 41.624 40.800 -0.057 0.000 1.062 36 D HN -0.063 nan 8.370 nan 0.000 0.518 37 P HA 0.333 nan 4.420 nan 0.000 0.278 37 P C -2.599 174.728 177.300 0.046 0.000 1.238 37 P CA -1.453 61.775 63.100 0.214 0.000 0.794 37 P CB 0.274 32.043 31.700 0.115 0.000 0.955 38 P HA 0.191 nan 4.420 nan 0.000 0.275 38 P C -0.811 176.571 177.300 0.135 0.000 1.228 38 P CA 0.291 63.367 63.100 -0.039 0.000 0.786 38 P CB 0.530 32.176 31.700 -0.089 0.000 0.927 39 H N -1.932 117.335 119.070 0.328 0.000 3.015 39 H HA 0.605 5.161 4.556 0.001 0.000 0.282 39 H C -0.064 175.149 175.328 -0.191 0.000 1.508 39 H CA -0.654 55.415 56.048 0.034 0.000 1.209 39 H CB 0.045 29.800 29.762 -0.012 0.000 1.869 39 H HN 0.274 nan 8.280 nan 0.000 0.591 40 T N -2.680 111.767 114.554 -0.178 0.000 3.293 40 T HA 0.321 4.671 4.350 0.001 0.000 0.276 40 T C -0.278 174.017 174.700 -0.676 0.000 1.003 40 T CA -0.293 61.301 62.100 -0.843 0.000 0.916 40 T CB -1.189 67.308 68.868 -0.618 0.000 1.134 40 T HN 0.639 nan 8.240 nan 0.000 0.530 41 N N -0.050 118.535 118.700 -0.191 0.000 2.227 41 N HA 0.341 5.081 4.740 0.001 0.000 0.196 41 N C 1.228 176.823 175.510 0.142 0.000 1.142 41 N CA -0.176 52.732 53.050 -0.237 0.000 0.887 41 N CB 0.765 38.594 38.487 -1.097 0.000 1.022 41 N HN 0.504 nan 8.380 nan 0.000 0.500 42 G N -0.478 108.410 108.800 0.146 0.000 3.019 42 G HA2 0.237 4.197 3.960 0.001 0.000 0.152 42 G HA3 0.237 4.197 3.960 0.001 0.000 0.152 42 G C 0.081 175.046 174.900 0.108 0.000 1.320 42 G CA -0.306 44.922 45.100 0.213 0.000 1.013 42 G HN 0.059 nan 8.290 nan 0.000 0.593 43 S N -0.124 115.604 115.700 0.048 0.000 2.602 43 S HA 0.160 4.630 4.470 0.001 0.000 0.240 43 S C 0.834 175.478 174.600 0.072 0.000 0.992 43 S CA -0.248 58.013 58.200 0.100 0.000 0.971 43 S CB -0.214 63.099 63.200 0.188 0.000 0.855 43 S HN 0.728 nan 8.310 nan 0.000 0.481 44 H N 0.225 119.357 119.070 0.103 0.000 2.893 44 H HA 0.273 4.830 4.556 0.001 0.000 0.270 44 H C 0.488 175.754 175.328 -0.103 0.000 1.095 44 H CA -0.434 55.595 56.048 -0.032 0.000 1.186 44 H CB 0.028 29.809 29.762 0.032 0.000 1.562 44 H HN 0.491 nan 8.280 nan 0.000 0.536 45 H N -0.149 118.863 119.070 -0.097 0.000 2.645 45 H HA 0.437 4.994 4.556 0.001 0.000 0.308 45 H C 0.979 176.280 175.328 -0.045 0.000 1.495 45 H CA -0.099 55.913 56.048 -0.059 0.000 1.518 45 H CB 0.719 30.448 29.762 -0.055 0.000 1.752 45 H HN 0.198 nan 8.280 nan 0.000 0.797 46 G N -0.292 108.529 108.800 0.034 0.000 2.157 46 G HA2 -0.283 3.677 3.960 0.001 0.000 0.239 46 G HA3 -0.283 3.677 3.960 0.001 0.000 0.239 46 G C 0.194 175.056 174.900 -0.063 0.000 0.982 46 G CA 0.586 45.706 45.100 0.033 0.000 0.650 46 G HN 0.798 nan 8.290 nan 0.000 0.527 47 D N -1.659 118.693 120.400 -0.079 0.000 3.164 47 D HA -0.219 4.422 4.640 0.001 0.000 0.194 47 D C 0.896 177.037 176.300 -0.265 0.000 1.437 47 D CA 2.808 56.740 54.000 -0.113 0.000 2.125 47 D CB -1.813 38.981 40.800 -0.011 0.000 1.321 47 D HN 1.703 nan 8.370 nan 0.000 0.465 48 T N -1.127 113.126 114.554 -0.501 0.000 2.893 48 T HA 0.761 5.111 4.350 0.001 0.000 0.293 48 T C -0.556 173.660 174.700 -0.806 0.000 1.027 48 T CA -0.918 60.708 62.100 -0.790 0.000 0.988 48 T CB 3.321 71.472 68.868 -1.196 0.000 1.043 48 T HN 0.048 nan 8.240 nan 0.000 0.461 49 R N 2.101 122.291 120.500 -0.516 0.000 2.621 49 R HA 0.482 4.822 4.340 0.001 0.000 0.284 49 R C -0.629 175.717 176.300 0.077 0.000 0.998 49 R CA -1.099 54.906 56.100 -0.159 0.000 0.895 49 R CB 1.752 31.840 30.300 -0.353 0.000 1.195 49 R HN 0.673 nan 8.270 nan 0.000 0.450 50 I N 3.867 124.529 120.570 0.154 0.000 2.496 50 I HA 0.271 4.442 4.170 0.001 0.000 0.285 50 I C 0.745 176.826 176.117 -0.060 0.000 1.080 50 I CA -0.295 61.006 61.300 0.001 0.000 1.404 50 I CB 0.658 38.553 38.000 -0.175 0.000 1.403 50 I HN 0.521 nan 8.210 nan 0.000 0.539 51 I N 7.990 128.514 120.570 -0.078 0.000 2.436 51 I HA 0.482 4.652 4.170 0.001 0.000 0.289 51 I C -0.351 175.624 176.117 -0.238 0.000 1.010 51 I CA -0.508 60.701 61.300 -0.152 0.000 1.098 51 I CB 0.891 38.809 38.000 -0.137 0.000 1.266 51 I HN 0.730 nan 8.210 nan 0.000 0.434 52 R N 3.559 123.886 120.500 -0.289 0.000 2.869 52 R HA 0.576 4.916 4.340 0.001 0.000 0.263 52 R C -0.923 175.154 176.300 -0.371 0.000 1.066 52 R CA -0.753 55.120 56.100 -0.378 0.000 0.960 52 R CB 1.490 31.715 30.300 -0.123 0.000 1.221 52 R HN 0.689 nan 8.270 nan 0.000 0.474 53 H N -0.756 118.370 119.070 0.093 0.000 3.205 53 H HA 0.323 4.879 4.556 0.001 0.000 0.252 53 H C 0.173 175.585 175.328 0.140 0.000 1.015 53 H CA 0.231 56.335 56.048 0.093 0.000 1.192 53 H CB 1.086 30.870 29.762 0.037 0.000 1.474 53 H HN 0.679 nan 8.280 nan 0.000 0.484 54 A N 1.204 124.138 122.820 0.191 0.000 3.048 54 A HA 0.074 4.395 4.320 0.001 0.000 0.264 54 A C -0.999 176.673 177.584 0.146 0.000 1.796 54 A CA 0.068 52.187 52.037 0.137 0.000 1.445 54 A CB -1.524 17.504 19.000 0.047 0.000 1.074 54 A HN 0.471 nan 8.150 nan 0.000 0.621 55 Y N 1.025 121.367 120.300 0.069 0.000 2.676 55 Y HA 0.354 4.904 4.550 0.001 0.000 0.338 55 Y C 1.539 177.486 175.900 0.078 0.000 1.057 55 Y CA 0.099 58.248 58.100 0.080 0.000 1.314 55 Y CB 0.755 39.324 38.460 0.182 0.000 1.164 55 Y HN 0.547 nan 8.280 nan 0.000 0.509 56 G N 2.316 111.093 108.800 -0.037 0.000 2.509 56 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 56 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 56 G C 1.211 176.145 174.900 0.057 0.000 1.124 56 G CA 0.397 45.507 45.100 0.017 0.000 0.776 56 G HN 0.602 nan 8.290 nan 0.000 0.547 57 E N -0.278 119.903 120.200 -0.031 0.000 2.333 57 E HA 0.236 4.586 4.350 0.001 0.000 0.200 57 E C 1.181 178.015 176.600 0.390 0.000 1.010 57 E CA 0.932 57.375 56.400 0.072 0.000 0.841 57 E CB -0.052 29.511 29.700 -0.228 0.000 0.757 57 E HN 0.459 nan 8.360 nan 0.000 0.508 58 G N -0.571 108.498 108.800 0.448 0.000 2.378 58 G HA2 0.151 4.111 3.960 0.001 0.000 0.302 58 G HA3 0.151 4.111 3.960 0.001 0.000 0.302 58 G C -0.146 174.956 174.900 0.337 0.000 1.669 58 G CA -0.433 44.887 45.100 0.367 0.000 0.920 58 G HN 0.062 nan 8.290 nan 0.000 0.697 59 R N 0.472 121.076 120.500 0.174 0.000 2.152 59 R HA 0.018 4.359 4.340 0.001 0.000 0.232 59 R C 1.490 177.860 176.300 0.117 0.000 1.117 59 R CA 2.376 58.599 56.100 0.205 0.000 0.981 59 R CB -0.287 30.122 30.300 0.181 0.000 0.870 59 R HN 0.469 nan 8.270 nan 0.000 0.451 60 E N -0.103 120.071 120.200 -0.043 0.000 2.268 60 E HA -0.113 4.238 4.350 0.001 0.000 0.195 60 E C 1.262 177.789 176.600 -0.121 0.000 0.995 60 E CA 1.117 57.415 56.400 -0.170 0.000 0.836 60 E CB -0.340 29.093 29.700 -0.446 0.000 0.763 60 E HN 0.494 nan 8.360 nan 0.000 0.491 61 Y N -0.295 120.009 120.300 0.007 0.000 2.220 61 Y HA -0.171 4.379 4.550 0.001 0.000 0.291 61 Y C 2.210 178.156 175.900 0.077 0.000 1.129 61 Y CA 0.680 58.785 58.100 0.009 0.000 1.161 61 Y CB -0.541 37.986 38.460 0.111 0.000 0.997 61 Y HN -0.111 nan 8.280 nan 0.000 0.522 62 V N 1.610 121.641 119.914 0.195 0.000 2.220 62 V HA -0.310 3.811 4.120 0.001 0.000 0.250 62 V C -0.292 175.812 176.094 0.018 0.000 1.056 62 V CA 2.543 64.840 62.300 -0.005 0.000 1.016 62 V CB -2.028 29.478 31.823 -0.529 0.000 0.639 62 V HN 0.301 nan 8.190 nan 0.000 0.446 63 P HA -0.116 nan 4.420 nan 0.000 0.222 63 P C 1.855 179.182 177.300 0.044 0.000 1.147 63 P CA 1.184 64.310 63.100 0.044 0.000 0.790 63 P CB 0.022 31.767 31.700 0.075 0.000 0.780 64 L N 0.011 121.276 121.223 0.070 0.000 2.131 64 L HA 0.091 4.432 4.340 0.001 0.000 0.206 64 L C 2.506 179.509 176.870 0.222 0.000 1.087 64 L CA 1.508 56.382 54.840 0.056 0.000 0.767 64 L CB -1.378 40.702 42.059 0.035 0.000 0.917 64 L HN -0.124 nan 8.230 nan 0.000 0.441 65 A N -0.560 122.476 122.820 0.360 0.000 1.902 65 A HA -0.155 4.166 4.320 0.001 0.000 0.217 65 A C 2.226 179.879 177.584 0.115 0.000 1.181 65 A CA 1.894 54.053 52.037 0.204 0.000 0.623 65 A CB -0.784 18.326 19.000 0.184 0.000 0.818 65 A HN 0.460 nan 8.150 nan 0.000 0.443 66 L N -1.321 119.934 121.223 0.053 0.000 2.056 66 L HA -0.138 4.202 4.340 0.001 0.000 0.207 66 L C 2.763 179.606 176.870 -0.045 0.000 1.078 66 L CA 1.544 56.349 54.840 -0.057 0.000 0.749 66 L CB -0.440 41.587 42.059 -0.053 0.000 0.901 66 L HN 0.370 nan 8.230 nan 0.000 0.433 67 R N 0.428 120.912 120.500 -0.026 0.000 2.073 67 R HA -0.109 4.232 4.340 0.001 0.000 0.234 67 R C 2.352 178.573 176.300 -0.132 0.000 1.134 67 R CA 1.968 58.040 56.100 -0.047 0.000 0.952 67 R CB -0.822 29.446 30.300 -0.053 0.000 0.850 67 R HN 0.122 nan 8.270 nan 0.000 0.433 68 S N 0.600 116.200 115.700 -0.166 0.000 2.368 68 S HA -0.266 4.204 4.470 0.001 0.000 0.226 68 S C 1.751 176.124 174.600 -0.379 0.000 1.044 68 S CA 1.736 59.727 58.200 -0.348 0.000 1.062 68 S CB -0.502 62.567 63.200 -0.218 0.000 0.931 68 S HN 0.403 nan 8.310 nan 0.000 0.440 69 Q N 1.183 120.920 119.800 -0.104 0.000 2.077 69 Q HA -0.170 4.170 4.340 0.001 0.000 0.206 69 Q C 1.906 177.847 176.000 -0.098 0.000 0.989 69 Q CA 1.950 57.700 55.803 -0.089 0.000 0.853 69 Q CB -0.423 28.279 28.738 -0.061 0.000 0.907 69 Q HN 0.634 nan 8.270 nan 0.000 0.418 70 E N -0.534 119.655 120.200 -0.019 0.000 2.085 70 E HA -0.197 4.153 4.350 0.001 0.000 0.194 70 E C 2.014 178.630 176.600 0.027 0.000 0.994 70 E CA 1.374 57.816 56.400 0.070 0.000 0.801 70 E CB -0.209 29.510 29.700 0.031 0.000 0.743 70 E HN 0.361 nan 8.360 nan 0.000 0.453 71 L N -0.807 120.344 121.223 -0.121 0.000 2.093 71 L HA -0.143 4.197 4.340 0.001 0.000 0.208 71 L C 2.189 178.982 176.870 -0.129 0.000 1.085 71 L CA 1.029 55.771 54.840 -0.163 0.000 0.755 71 L CB -0.353 41.503 42.059 -0.338 0.000 0.904 71 L HN 0.297 nan 8.230 nan 0.000 0.435 72 W N -1.308 119.895 121.300 -0.162 0.000 2.381 72 W HA -0.209 4.451 4.660 0.001 0.000 0.301 72 W C 2.470 178.861 176.519 -0.214 0.000 1.205 72 W CA 0.078 57.267 57.345 -0.262 0.000 1.285 72 W CB -0.304 28.875 29.460 -0.468 0.000 1.133 72 W HN 0.041 nan 8.180 nan 0.000 0.521 73 Y N 0.829 121.188 120.300 0.098 0.000 2.224 73 Y HA -0.219 4.331 4.550 0.001 0.000 0.289 73 Y C 2.225 178.169 175.900 0.073 0.000 1.146 73 Y CA 1.443 59.586 58.100 0.071 0.000 1.182 73 Y CB -1.061 37.419 38.460 0.034 0.000 0.983 73 Y HN 0.080 nan 8.280 nan 0.000 0.524 74 E N -0.451 119.874 120.200 0.208 0.000 2.058 74 E HA -0.241 4.109 4.350 0.001 0.000 0.194 74 E C 2.103 178.775 176.600 0.121 0.000 0.997 74 E CA 1.349 57.836 56.400 0.145 0.000 0.801 74 E CB -0.487 29.285 29.700 0.120 0.000 0.746 74 E HN 0.256 nan 8.360 nan 0.000 0.450 75 L N 1.778 123.053 121.223 0.087 0.000 1.989 75 L HA -0.236 4.104 4.340 0.001 0.000 0.211 75 L C 2.280 179.179 176.870 0.049 0.000 1.071 75 L CA 2.041 56.885 54.840 0.007 0.000 0.749 75 L CB -0.659 41.352 42.059 -0.080 0.000 0.890 75 L HN 0.010 nan 8.230 nan 0.000 0.431 76 E N -0.117 120.148 120.200 0.109 0.000 2.164 76 E HA -0.305 4.045 4.350 0.001 0.000 0.206 76 E C 2.162 178.830 176.600 0.113 0.000 1.032 76 E CA 2.084 58.562 56.400 0.129 0.000 0.832 76 E CB -0.133 29.698 29.700 0.218 0.000 0.742 76 E HN 0.499 nan 8.360 nan 0.000 0.460 77 K N -0.372 120.101 120.400 0.122 0.000 2.217 77 K HA -0.070 4.251 4.320 0.001 0.000 0.202 77 K C 1.902 178.555 176.600 0.088 0.000 1.051 77 K CA 1.295 57.644 56.287 0.103 0.000 0.952 77 K CB 0.040 32.603 32.500 0.104 0.000 0.736 77 K HN 0.244 nan 8.250 nan 0.000 0.453 78 E N -0.182 120.070 120.200 0.087 0.000 2.385 78 E HA -0.020 4.330 4.350 0.001 0.000 0.194 78 E C 0.599 177.251 176.600 0.088 0.000 1.013 78 E CA 0.422 56.877 56.400 0.092 0.000 0.866 78 E CB 0.599 30.366 29.700 0.112 0.000 0.832 78 E HN 0.016 nan 8.360 nan 0.000 0.500 79 T N -0.754 113.840 114.554 0.066 0.000 2.907 79 T HA 0.128 4.478 4.350 0.001 0.000 0.290 79 T C 0.452 175.173 174.700 0.034 0.000 1.066 79 T CA -0.808 61.329 62.100 0.062 0.000 1.012 79 T CB 1.253 70.133 68.868 0.020 0.000 1.184 79 T HN 0.173 nan 8.240 nan 0.000 0.522 80 H N 0.657 119.665 119.070 -0.103 0.000 2.553 80 H HA 0.215 4.771 4.556 0.001 0.000 0.265 80 H C 0.187 175.408 175.328 -0.178 0.000 0.964 80 H CA -0.113 55.850 56.048 -0.141 0.000 1.156 80 H CB -0.340 29.305 29.762 -0.194 0.000 1.411 80 H HN 0.460 nan 8.280 nan 0.000 0.558 81 H N 1.756 120.477 119.070 -0.582 0.000 2.707 81 H HA 0.172 4.728 4.556 0.001 0.000 0.359 81 H C 0.076 175.291 175.328 -0.187 0.000 1.113 81 H CA -0.150 55.664 56.048 -0.390 0.000 1.422 81 H CB 1.677 31.220 29.762 -0.365 0.000 1.443 81 H HN 0.099 nan 8.280 nan 0.000 0.591 82 K N 2.302 122.683 120.400 -0.031 0.000 2.276 82 K HA 0.088 4.409 4.320 0.001 0.000 0.283 82 K C 0.422 177.088 176.600 0.110 0.000 1.044 82 K CA -0.180 56.094 56.287 -0.021 0.000 0.944 82 K CB 0.261 32.631 32.500 -0.215 0.000 1.012 82 K HN 0.380 nan 8.250 nan 0.000 0.472 83 I N 3.221 123.892 120.570 0.169 0.000 3.194 83 I HA 0.226 4.397 4.170 0.001 0.000 0.271 83 I C 0.053 176.230 176.117 0.100 0.000 1.150 83 I CA 0.432 61.794 61.300 0.104 0.000 1.440 83 I CB -0.409 37.615 38.000 0.040 0.000 1.276 83 I HN 0.590 nan 8.210 nan 0.000 0.457 84 F N 0.773 120.714 119.950 -0.016 0.000 2.588 84 F HA 0.488 5.015 4.527 0.001 0.000 0.314 84 F C -0.908 174.893 175.800 0.002 0.000 1.134 84 F CA -0.303 57.585 58.000 -0.188 0.000 0.961 84 F CB 1.746 40.584 39.000 -0.269 0.000 1.239 84 F HN -0.312 nan 8.300 nan 0.000 0.448 85 T N 5.349 119.419 114.554 -0.808 0.000 2.792 85 T HA 0.247 4.597 4.350 0.001 0.000 0.280 85 T C -0.605 173.502 174.700 -0.988 0.000 0.990 85 T CA -0.789 60.961 62.100 -0.582 0.000 0.960 85 T CB 1.505 70.328 68.868 -0.075 0.000 0.939 85 T HN 0.562 nan 8.240 nan 0.000 0.439 86 K N 2.918 122.958 120.400 -0.601 0.000 2.155 86 K HA 0.112 4.433 4.320 0.001 0.000 0.240 86 K C 1.435 178.021 176.600 -0.025 0.000 1.193 86 K CA -0.153 55.954 56.287 -0.300 0.000 1.104 86 K CB -0.261 32.309 32.500 0.116 0.000 1.558 86 K HN 0.770 nan 8.250 nan 0.000 0.313 87 T N -0.579 113.965 114.554 -0.017 0.000 3.043 87 T HA 0.156 4.506 4.350 0.001 0.000 0.263 87 T C 0.908 175.721 174.700 0.188 0.000 1.094 87 T CA 0.215 62.388 62.100 0.122 0.000 1.127 87 T CB -0.102 68.849 68.868 0.138 0.000 0.905 87 T HN 0.566 nan 8.240 nan 0.000 0.490 88 G N 0.063 108.935 108.800 0.120 0.000 2.705 88 G HA2 0.086 4.046 3.960 0.001 0.000 0.686 88 G HA3 0.086 4.046 3.960 0.001 0.000 0.686 88 G C -0.976 173.932 174.900 0.015 0.000 1.285 88 G CA -0.610 44.519 45.100 0.048 0.000 0.800 88 G HN 0.825 nan 8.290 nan 0.000 0.611 89 V N 1.960 121.764 119.914 -0.183 0.000 2.525 89 V HA 0.646 4.767 4.120 0.001 0.000 0.299 89 V C 0.054 176.130 176.094 -0.030 0.000 1.034 89 V CA -0.726 61.517 62.300 -0.095 0.000 0.863 89 V CB 1.545 33.289 31.823 -0.131 0.000 0.999 89 V HN 1.124 nan 8.190 nan 0.000 0.423 90 L N 6.510 127.759 121.223 0.043 0.000 2.282 90 L HA 0.715 5.055 4.340 0.001 0.000 0.288 90 L C -0.542 176.321 176.870 -0.011 0.000 1.033 90 L CA 0.130 55.002 54.840 0.054 0.000 0.807 90 L CB 1.623 43.543 42.059 -0.232 0.000 1.209 90 L HN 0.448 nan 8.230 nan 0.000 0.423 91 V N 6.817 126.746 119.914 0.025 0.000 2.378 91 V HA 0.525 4.645 4.120 0.001 0.000 0.288 91 V C -0.482 175.674 176.094 0.104 0.000 1.016 91 V CA -0.395 61.898 62.300 -0.011 0.000 0.840 91 V CB 0.945 32.694 31.823 -0.124 0.000 0.994 91 V HN 0.664 nan 8.190 nan 0.000 0.431 92 F N 2.773 122.799 119.950 0.127 0.000 2.603 92 F HA 1.060 5.588 4.527 0.001 0.000 0.317 92 F C 0.065 175.962 175.800 0.162 0.000 1.066 92 F CA -1.470 56.618 58.000 0.146 0.000 0.941 92 F CB 1.846 40.964 39.000 0.197 0.000 1.291 92 F HN 0.667 nan 8.300 nan 0.000 0.472 93 G N 0.186 109.244 108.800 0.430 0.000 2.550 93 G HA2 0.590 4.550 3.960 0.001 0.000 0.293 93 G HA3 0.590 4.550 3.960 0.001 0.000 0.293 93 G C -3.621 170.927 174.900 -0.587 0.000 1.402 93 G CA -1.701 43.453 45.100 0.090 0.000 0.784 93 G HN 0.467 nan 8.290 nan 0.000 0.482 94 P HA 0.203 nan 4.420 nan 0.000 0.271 94 P C -0.180 176.919 177.300 -0.335 0.000 1.226 94 P CA -0.138 62.454 63.100 -0.847 0.000 0.765 94 P CB 0.738 32.197 31.700 -0.401 0.000 0.835 95 K N 2.935 123.204 120.400 -0.219 0.000 2.524 95 K HA 0.141 4.461 4.320 0.001 0.000 0.279 95 K C 1.410 177.976 176.600 -0.056 0.000 0.993 95 K CA 1.137 57.373 56.287 -0.085 0.000 1.030 95 K CB -0.627 31.854 32.500 -0.032 0.000 0.891 95 K HN 0.730 nan 8.250 nan 0.000 0.488 96 G N 3.399 112.178 108.800 -0.034 0.000 2.353 96 G HA2 -0.328 3.632 3.960 0.001 0.000 0.258 96 G HA3 -0.328 3.632 3.960 0.001 0.000 0.258 96 G C 0.260 175.150 174.900 -0.016 0.000 1.013 96 G CA 0.715 45.804 45.100 -0.018 0.000 0.622 96 G HN 0.768 nan 8.290 nan 0.000 0.535 97 E N 0.180 120.361 120.200 -0.030 0.000 2.499 97 E HA 0.433 4.783 4.350 0.001 0.000 0.207 97 E C -0.045 176.556 176.600 0.002 0.000 1.034 97 E CA 0.460 56.853 56.400 -0.012 0.000 1.098 97 E CB 0.757 30.447 29.700 -0.017 0.000 1.148 97 E HN 0.233 nan 8.360 nan 0.000 0.447 98 S N -0.080 115.625 115.700 0.008 0.000 2.680 98 S HA 0.427 4.898 4.470 0.001 0.000 0.262 98 S C 0.434 175.060 174.600 0.043 0.000 1.138 98 S CA -0.295 57.932 58.200 0.045 0.000 1.072 98 S CB 1.074 64.312 63.200 0.062 0.000 1.097 98 S HN 0.232 nan 8.310 nan 0.000 0.468 99 A N 4.491 127.346 122.820 0.058 0.000 1.933 99 A HA 0.063 4.383 4.320 0.001 0.000 0.218 99 A C 1.650 179.274 177.584 0.068 0.000 1.175 99 A CA 1.424 53.489 52.037 0.048 0.000 0.628 99 A CB -0.808 18.219 19.000 0.046 0.000 0.814 99 A HN 0.954 nan 8.150 nan 0.000 0.444 100 F N 1.266 121.188 119.950 -0.047 0.000 2.043 100 F HA -0.239 4.289 4.527 0.001 0.000 0.297 100 F C 2.263 178.026 175.800 -0.061 0.000 1.121 100 F CA 2.231 60.185 58.000 -0.076 0.000 1.199 100 F CB -0.790 38.160 39.000 -0.083 0.000 0.968 100 F HN 0.043 nan 8.300 nan 0.000 0.478 101 V N 0.921 120.681 119.914 -0.256 0.000 2.252 101 V HA -0.347 3.773 4.120 0.001 0.000 0.249 101 V C 2.809 178.776 176.094 -0.211 0.000 1.056 101 V CA 2.129 64.246 62.300 -0.305 0.000 1.022 101 V CB -1.953 29.814 31.823 -0.094 0.000 0.641 101 V HN 0.543 nan 8.190 nan 0.000 0.445 102 A N -0.308 122.448 122.820 -0.107 0.000 1.883 102 A HA -0.287 4.033 4.320 0.001 0.000 0.217 102 A C 2.199 179.738 177.584 -0.074 0.000 1.186 102 A CA 2.180 54.178 52.037 -0.065 0.000 0.624 102 A CB -0.589 18.394 19.000 -0.029 0.000 0.822 102 A HN 0.639 nan 8.150 nan 0.000 0.444 103 E N -1.019 119.130 120.200 -0.086 0.000 2.110 103 E HA -0.118 4.232 4.350 0.001 0.000 0.193 103 E C 2.117 178.655 176.600 -0.104 0.000 0.988 103 E CA 1.466 57.826 56.400 -0.067 0.000 0.804 103 E CB -0.306 29.367 29.700 -0.045 0.000 0.745 103 E HN 0.615 nan 8.360 nan 0.000 0.458 104 T N 1.185 115.596 114.554 -0.237 0.000 2.635 104 T HA -0.236 4.114 4.350 0.001 0.000 0.267 104 T C 1.901 176.538 174.700 -0.105 0.000 1.040 104 T CA 1.575 63.528 62.100 -0.245 0.000 1.156 104 T CB -0.207 68.370 68.868 -0.485 0.000 0.863 104 T HN 0.155 nan 8.240 nan 0.000 0.430 105 M N 0.596 120.138 119.600 -0.096 0.000 2.108 105 M HA -0.105 4.375 4.480 0.001 0.000 0.261 105 M C 2.535 178.835 176.300 0.000 0.000 1.066 105 M CA 1.415 56.695 55.300 -0.032 0.000 1.107 105 M CB -0.361 32.222 32.600 -0.028 0.000 1.356 105 M HN 0.137 nan 8.290 nan 0.000 0.406 106 E N 0.448 120.646 120.200 -0.003 0.000 2.058 106 E HA -0.172 4.178 4.350 0.001 0.000 0.194 106 E C 2.126 178.760 176.600 0.057 0.000 0.997 106 E CA 1.665 58.077 56.400 0.020 0.000 0.801 106 E CB -0.264 29.446 29.700 0.016 0.000 0.746 106 E HN 0.512 nan 8.360 nan 0.000 0.450 107 A N 1.204 124.071 122.820 0.079 0.000 1.972 107 A HA -0.083 4.238 4.320 0.001 0.000 0.219 107 A C 2.368 180.085 177.584 0.222 0.000 1.169 107 A CA 1.929 54.078 52.037 0.185 0.000 0.635 107 A CB -0.422 18.682 19.000 0.173 0.000 0.810 107 A HN 0.273 nan 8.150 nan 0.000 0.446 108 A N -0.470 122.426 122.820 0.126 0.000 1.873 108 A HA -0.104 4.217 4.320 0.001 0.000 0.215 108 A C 2.145 179.793 177.584 0.106 0.000 1.186 108 A CA 1.702 53.811 52.037 0.120 0.000 0.616 108 A CB -0.422 18.622 19.000 0.073 0.000 0.823 108 A HN 0.461 nan 8.150 nan 0.000 0.442 109 K N -0.387 120.054 120.400 0.069 0.000 2.032 109 K HA -0.224 4.096 4.320 0.001 0.000 0.209 109 K C 2.150 178.765 176.600 0.024 0.000 1.048 109 K CA 1.826 58.139 56.287 0.042 0.000 0.927 109 K CB -0.156 32.359 32.500 0.025 0.000 0.712 109 K HN 0.728 nan 8.250 nan 0.000 0.441 110 E N -0.414 119.792 120.200 0.009 0.000 2.204 110 E HA -0.189 4.161 4.350 0.001 0.000 0.194 110 E C 0.755 177.204 176.600 -0.253 0.000 0.989 110 E CA 1.274 57.605 56.400 -0.115 0.000 0.824 110 E CB 0.051 29.670 29.700 -0.136 0.000 0.756 110 E HN 0.464 nan 8.360 nan 0.000 0.477 111 H N -0.573 118.526 119.070 0.048 0.000 2.594 111 H HA 0.316 4.872 4.556 0.001 0.000 0.279 111 H C -0.267 175.087 175.328 0.044 0.000 1.042 111 H CA 0.469 56.548 56.048 0.051 0.000 1.177 111 H CB 0.900 30.704 29.762 0.070 0.000 1.524 111 H HN -0.034 nan 8.280 nan 0.000 0.537 112 S N 1.129 116.891 115.700 0.104 0.000 3.628 112 S HA -0.164 4.306 4.470 0.001 0.000 0.373 112 S C 0.112 174.767 174.600 0.092 0.000 0.968 112 S CA 0.017 58.264 58.200 0.077 0.000 1.215 112 S CB -1.638 61.593 63.200 0.051 0.000 0.912 112 S HN 0.352 nan 8.310 nan 0.000 0.495 113 L N 0.727 122.016 121.223 0.110 0.000 2.436 113 L HA 0.281 4.622 4.340 0.001 0.000 0.265 113 L C 1.095 178.012 176.870 0.079 0.000 1.168 113 L CA -0.332 54.568 54.840 0.099 0.000 0.815 113 L CB 0.377 42.506 42.059 0.117 0.000 1.109 113 L HN 0.131 nan 8.230 nan 0.000 0.462 114 T N 2.688 117.286 114.554 0.074 0.000 2.727 114 T HA 0.410 4.760 4.350 0.001 0.000 0.295 114 T C -0.107 174.632 174.700 0.066 0.000 0.915 114 T CA -0.337 61.806 62.100 0.071 0.000 1.066 114 T CB 0.312 69.223 68.868 0.071 0.000 0.891 114 T HN 0.454 nan 8.240 nan 0.000 0.516 115 V N 0.555 120.516 119.914 0.078 0.000 3.147 115 V HA 0.700 4.820 4.120 0.001 0.000 0.306 115 V C -1.514 174.663 176.094 0.138 0.000 1.209 115 V CA -1.287 61.066 62.300 0.089 0.000 1.023 115 V CB 2.663 34.529 31.823 0.071 0.000 1.059 115 V HN 0.507 nan 8.190 nan 0.000 0.435 116 D N 2.442 122.973 120.400 0.219 0.000 2.192 116 D HA 0.678 5.319 4.640 0.001 0.000 0.246 116 D C -0.597 175.826 176.300 0.204 0.000 1.042 116 D CA -0.004 54.129 54.000 0.222 0.000 0.847 116 D CB 2.288 43.267 40.800 0.299 0.000 1.186 116 D HN 0.627 nan 8.370 nan 0.000 0.461 117 L N 2.394 123.701 121.223 0.140 0.000 2.307 117 L HA 0.551 4.891 4.340 0.001 0.000 0.284 117 L C -0.096 176.840 176.870 0.109 0.000 1.023 117 L CA -0.664 54.249 54.840 0.121 0.000 0.810 117 L CB 0.768 42.876 42.059 0.082 0.000 1.231 117 L HN 0.136 nan 8.230 nan 0.000 0.423 118 L N 1.363 122.662 121.223 0.128 0.000 2.409 118 L HA 0.819 5.160 4.340 0.001 0.000 0.255 118 L C -1.123 175.807 176.870 0.101 0.000 1.027 118 L CA -0.881 54.019 54.840 0.099 0.000 0.834 118 L CB 2.254 44.371 42.059 0.096 0.000 1.426 118 L HN 0.636 nan 8.230 nan 0.000 0.411 119 E N -0.525 119.717 120.200 0.070 0.000 2.383 119 E HA 0.638 4.989 4.350 0.001 0.000 0.275 119 E C 0.243 176.871 176.600 0.048 0.000 0.918 119 E CA -0.499 55.943 56.400 0.070 0.000 0.764 119 E CB 2.025 31.759 29.700 0.058 0.000 1.252 119 E HN 0.909 nan 8.360 nan 0.000 0.449 120 G N 2.579 111.414 108.800 0.057 0.000 2.702 120 G HA2 -0.494 3.467 3.960 0.001 0.000 0.342 120 G HA3 -0.494 3.467 3.960 0.001 0.000 0.342 120 G C 0.769 175.664 174.900 -0.008 0.000 1.258 120 G CA 1.167 46.283 45.100 0.026 0.000 0.990 120 G HN 0.794 nan 8.290 nan 0.000 0.548 121 D N 0.913 121.303 120.400 -0.017 0.000 2.263 121 D HA 0.004 4.645 4.640 0.001 0.000 0.208 121 D C 2.419 178.698 176.300 -0.036 0.000 0.971 121 D CA 1.633 55.613 54.000 -0.033 0.000 0.867 121 D CB -0.317 40.463 40.800 -0.033 0.000 0.929 121 D HN 0.688 nan 8.370 nan 0.000 0.492 122 E N -0.411 119.774 120.200 -0.026 0.000 2.153 122 E HA -0.134 4.217 4.350 0.001 0.000 0.194 122 E C 2.248 178.817 176.600 -0.051 0.000 0.988 122 E CA 0.578 56.950 56.400 -0.046 0.000 0.811 122 E CB 0.060 29.745 29.700 -0.026 0.000 0.746 122 E HN 0.431 nan 8.360 nan 0.000 0.466 123 I N 1.433 122.015 120.570 0.019 0.000 2.142 123 I HA -0.321 3.849 4.170 0.001 0.000 0.240 123 I C 1.770 177.955 176.117 0.113 0.000 1.078 123 I CA 1.541 62.916 61.300 0.124 0.000 1.343 123 I CB -0.403 37.668 38.000 0.119 0.000 1.046 123 I HN 0.102 nan 8.210 nan 0.000 0.405 124 N N 0.543 119.259 118.700 0.027 0.000 2.244 124 N HA -0.153 4.588 4.740 0.001 0.000 0.183 124 N C 1.757 177.254 175.510 -0.022 0.000 1.016 124 N CA 0.835 53.895 53.050 0.015 0.000 0.866 124 N CB -0.056 38.410 38.487 -0.035 0.000 0.980 124 N HN 0.292 nan 8.380 nan 0.000 0.430 125 K N 0.701 121.060 120.400 -0.068 0.000 2.097 125 K HA -0.037 4.283 4.320 0.001 0.000 0.205 125 K C 2.120 178.603 176.600 -0.196 0.000 1.050 125 K CA 0.696 56.918 56.287 -0.108 0.000 0.938 125 K CB 0.027 32.464 32.500 -0.104 0.000 0.718 125 K HN 0.092 nan 8.250 nan 0.000 0.442 126 R N -0.309 120.000 120.500 -0.317 0.000 2.075 126 R HA -0.084 4.256 4.340 0.001 0.000 0.232 126 R C -0.029 175.829 176.300 -0.737 0.000 1.126 126 R CA 0.963 56.657 56.100 -0.676 0.000 0.963 126 R CB 0.273 29.879 30.300 -1.156 0.000 0.858 126 R HN 0.146 nan 8.270 nan 0.000 0.435 127 W N 1.944 123.191 121.300 -0.088 0.000 2.416 127 W HA 0.359 5.020 4.660 0.001 0.000 0.294 127 W C -2.537 173.973 176.519 -0.015 0.000 0.966 127 W CA -2.986 54.331 57.345 -0.048 0.000 1.686 127 W CB 0.741 30.155 29.460 -0.077 0.000 1.612 127 W HN -0.034 nan 8.180 nan 0.000 0.420 128 P HA 0.072 nan 4.420 nan 0.000 0.265 128 P C 1.058 178.354 177.300 -0.007 0.000 1.187 128 P CA 1.815 64.926 63.100 0.018 0.000 0.766 128 P CB 0.795 32.470 31.700 -0.042 0.000 0.820 129 G N 2.154 110.936 108.800 -0.029 0.000 2.278 129 G HA2 -0.176 3.784 3.960 0.001 0.000 0.210 129 G HA3 -0.176 3.784 3.960 0.001 0.000 0.210 129 G C 0.004 175.024 174.900 0.200 0.000 1.000 129 G CA -0.439 44.594 45.100 -0.111 0.000 0.635 129 G HN 0.483 nan 8.290 nan 0.000 0.495 130 I N 2.888 123.599 120.570 0.235 0.000 2.321 130 I HA 0.459 4.630 4.170 0.001 0.000 0.291 130 I C 0.290 176.426 176.117 0.030 0.000 0.998 130 I CA 0.023 61.438 61.300 0.192 0.000 1.227 130 I CB 1.687 39.827 38.000 0.234 0.000 1.368 130 I HN 0.223 nan 8.210 nan 0.000 0.466 131 T N 4.062 118.579 114.554 -0.060 0.000 2.977 131 T HA 0.566 4.917 4.350 0.001 0.000 0.346 131 T C -0.365 174.186 174.700 -0.250 0.000 1.140 131 T CA -0.697 61.313 62.100 -0.150 0.000 1.040 131 T CB 0.588 69.358 68.868 -0.165 0.000 1.046 131 T HN 0.336 nan 8.240 nan 0.000 0.494 132 V N 0.704 120.427 119.914 -0.317 0.000 2.850 132 V HA 0.858 4.979 4.120 0.001 0.000 0.315 132 V C -2.714 173.133 176.094 -0.411 0.000 1.064 132 V CA -2.874 59.112 62.300 -0.524 0.000 0.979 132 V CB 1.012 32.309 31.823 -0.876 0.000 1.039 132 V HN 0.488 nan 8.190 nan 0.000 0.452 133 P HA 0.295 nan 4.420 nan 0.000 0.273 133 P C 0.492 177.782 177.300 -0.017 0.000 1.250 133 P CA -0.262 62.746 63.100 -0.152 0.000 0.793 133 P CB 0.525 32.212 31.700 -0.021 0.000 1.011 134 E N 0.035 120.247 120.200 0.020 0.000 2.338 134 E HA -0.155 4.195 4.350 0.001 0.000 0.197 134 E C 0.933 177.588 176.600 0.091 0.000 1.007 134 E CA 0.887 57.310 56.400 0.038 0.000 0.849 134 E CB -0.445 29.264 29.700 0.015 0.000 0.774 134 E HN 0.567 nan 8.360 nan 0.000 0.506 135 N N -0.797 117.996 118.700 0.155 0.000 2.383 135 N HA -0.073 4.668 4.740 0.001 0.000 0.192 135 N C -0.291 175.312 175.510 0.154 0.000 1.141 135 N CA -0.076 53.057 53.050 0.139 0.000 0.851 135 N CB 0.121 38.676 38.487 0.113 0.000 0.976 135 N HN -0.064 nan 8.380 nan 0.000 0.465 136 Y N 1.577 121.874 120.300 -0.005 0.000 2.310 136 Y HA 0.287 4.838 4.550 0.001 0.000 0.326 136 Y C 0.234 176.142 175.900 0.012 0.000 1.151 136 Y CA -1.103 56.994 58.100 -0.004 0.000 1.195 136 Y CB 0.743 39.143 38.460 -0.099 0.000 1.210 136 Y HN 0.235 nan 8.280 nan 0.000 0.483 137 N N 1.287 120.047 118.700 0.101 0.000 2.453 137 N HA 0.845 5.585 4.740 0.001 0.000 0.290 137 N C -1.762 173.862 175.510 0.190 0.000 1.250 137 N CA -0.953 52.166 53.050 0.116 0.000 0.815 137 N CB 1.907 40.431 38.487 0.061 0.000 1.381 137 N HN 0.600 nan 8.380 nan 0.000 0.510 138 A N -0.203 122.729 122.820 0.187 0.000 2.549 138 A HA 0.691 5.011 4.320 0.001 0.000 0.297 138 A C -1.534 176.165 177.584 0.191 0.000 1.061 138 A CA -0.796 51.391 52.037 0.250 0.000 0.690 138 A CB 1.042 20.246 19.000 0.341 0.000 1.287 138 A HN 0.814 nan 8.150 nan 0.000 0.402 139 I N 1.550 122.220 120.570 0.168 0.000 2.466 139 I HA 0.712 4.883 4.170 0.001 0.000 0.289 139 I C -1.878 174.366 176.117 0.211 0.000 1.026 139 I CA -0.860 60.531 61.300 0.153 0.000 1.078 139 I CB 1.173 39.205 38.000 0.053 0.000 1.249 139 I HN 0.657 nan 8.210 nan 0.000 0.429 140 F N 7.257 127.282 119.950 0.125 0.000 2.458 140 F HA 0.479 5.006 4.527 0.001 0.000 0.336 140 F C -0.403 175.468 175.800 0.119 0.000 1.114 140 F CA -0.585 57.502 58.000 0.145 0.000 0.987 140 F CB 1.471 40.662 39.000 0.318 0.000 1.130 140 F HN 0.507 nan 8.300 nan 0.000 0.458 141 E N 8.388 128.175 120.200 -0.688 0.000 2.173 141 E HA 0.319 4.669 4.350 0.001 0.000 0.249 141 E C -1.950 174.173 176.600 -0.796 0.000 0.923 141 E CA -2.307 53.793 56.400 -0.500 0.000 0.754 141 E CB 0.970 30.526 29.700 -0.240 0.000 1.177 141 E HN 0.373 nan 8.360 nan 0.000 0.430 142 P HA -0.151 nan 4.420 nan 0.000 0.219 142 P C 0.012 177.286 177.300 -0.044 0.000 1.146 142 P CA 1.191 64.087 63.100 -0.341 0.000 0.808 142 P CB 0.188 31.929 31.700 0.068 0.000 0.779 143 N N -1.056 117.664 118.700 0.034 0.000 2.322 143 N HA 0.073 4.814 4.740 0.001 0.000 0.194 143 N C 0.364 176.076 175.510 0.338 0.000 1.126 143 N CA -0.200 52.979 53.050 0.215 0.000 0.845 143 N CB 0.173 38.792 38.487 0.220 0.000 0.976 143 N HN 0.053 nan 8.380 nan 0.000 0.475 144 S N -0.767 115.017 115.700 0.140 0.000 2.738 144 S HA 0.830 5.301 4.470 0.001 0.000 0.284 144 S C 0.605 175.300 174.600 0.159 0.000 1.146 144 S CA -0.514 57.729 58.200 0.072 0.000 0.997 144 S CB 1.723 64.816 63.200 -0.177 0.000 1.081 144 S HN 0.366 nan 8.310 nan 0.000 0.553 145 G N -0.754 108.135 108.800 0.148 0.000 2.450 145 G HA2 0.468 4.429 3.960 0.001 0.000 0.273 145 G HA3 0.468 4.429 3.960 0.001 0.000 0.273 145 G C -2.053 172.834 174.900 -0.021 0.000 1.221 145 G CA -0.399 44.695 45.100 -0.009 0.000 0.900 145 G HN 0.672 nan 8.290 nan 0.000 0.483 146 V N 0.752 120.509 119.914 -0.261 0.000 2.588 146 V HA 0.602 4.722 4.120 0.001 0.000 0.304 146 V C -0.289 175.439 176.094 -0.610 0.000 1.042 146 V CA -0.509 61.642 62.300 -0.249 0.000 0.877 146 V CB 1.447 33.230 31.823 -0.066 0.000 0.996 146 V HN 0.612 nan 8.190 nan 0.000 0.425 147 L N 4.215 125.096 121.223 -0.570 0.000 2.325 147 L HA 0.569 4.909 4.340 0.001 0.000 0.279 147 L C -0.927 175.363 176.870 -0.967 0.000 1.054 147 L CA -0.360 54.045 54.840 -0.725 0.000 0.804 147 L CB 1.332 43.030 42.059 -0.601 0.000 1.200 147 L HN 0.507 nan 8.230 nan 0.000 0.436 148 F N 0.606 120.323 119.950 -0.389 0.000 2.384 148 F HA 0.152 4.680 4.527 0.001 0.000 0.359 148 F C 1.504 177.064 175.800 -0.399 0.000 1.143 148 F CA -0.567 57.198 58.000 -0.392 0.000 1.216 148 F CB 0.539 39.337 39.000 -0.337 0.000 1.512 148 F HN 0.540 nan 8.300 nan 0.000 0.573 149 S N 0.276 115.696 115.700 -0.467 0.000 2.399 149 S HA -0.186 4.284 4.470 0.001 0.000 0.231 149 S C 1.557 175.977 174.600 -0.300 0.000 1.022 149 S CA 1.173 58.949 58.200 -0.707 0.000 0.983 149 S CB -0.288 61.960 63.200 -1.587 0.000 0.803 149 S HN 0.661 nan 8.310 nan 0.000 0.480 150 E N 1.806 121.877 120.200 -0.215 0.000 2.107 150 E HA -0.063 4.287 4.350 0.001 0.000 0.191 150 E C 1.810 178.307 176.600 -0.172 0.000 0.982 150 E CA 0.962 57.281 56.400 -0.136 0.000 0.809 150 E CB -0.277 29.380 29.700 -0.072 0.000 0.756 150 E HN 0.448 nan 8.360 nan 0.000 0.459 151 N N 0.754 119.346 118.700 -0.181 0.000 2.149 151 N HA -0.146 4.594 4.740 0.001 0.000 0.188 151 N C 1.760 177.111 175.510 -0.265 0.000 1.019 151 N CA 1.003 53.890 53.050 -0.271 0.000 0.857 151 N CB -0.652 37.748 38.487 -0.144 0.000 0.997 151 N HN 0.200 nan 8.380 nan 0.000 0.426 152 C N 0.543 119.743 119.300 -0.167 0.000 2.432 152 C HA -0.005 4.455 4.460 0.001 0.000 0.277 152 C C 2.682 177.606 174.990 -0.111 0.000 1.249 152 C CA 0.199 59.127 59.018 -0.151 0.000 1.725 152 C CB -1.080 26.652 27.740 -0.014 0.000 2.028 152 C HN 0.403 nan 8.230 nan 0.000 0.477 153 I N 0.184 120.744 120.570 -0.018 0.000 2.286 153 I HA -0.160 4.010 4.170 0.001 0.000 0.245 153 I C 2.823 178.905 176.117 -0.058 0.000 1.104 153 I CA 1.309 62.610 61.300 0.001 0.000 1.397 153 I CB -0.552 37.370 38.000 -0.130 0.000 1.072 153 I HN 0.278 nan 8.210 nan 0.000 0.417 154 R N 1.100 121.500 120.500 -0.167 0.000 2.091 154 R HA -0.192 4.148 4.340 0.001 0.000 0.238 154 R C 2.377 178.583 176.300 -0.158 0.000 1.136 154 R CA 1.655 57.637 56.100 -0.197 0.000 0.959 154 R CB -0.253 29.812 30.300 -0.390 0.000 0.856 154 R HN 0.375 nan 8.270 nan 0.000 0.437 155 A N -0.013 122.666 122.820 -0.236 0.000 1.877 155 A HA -0.188 4.133 4.320 0.001 0.000 0.216 155 A C 1.920 179.493 177.584 -0.017 0.000 1.186 155 A CA 1.251 53.246 52.037 -0.069 0.000 0.620 155 A CB -0.862 18.054 19.000 -0.139 0.000 0.822 155 A HN 0.421 nan 8.150 nan 0.000 0.443 156 Y N -0.068 120.170 120.300 -0.103 0.000 2.165 156 Y HA -0.207 4.343 4.550 0.001 0.000 0.286 156 Y C 2.589 178.489 175.900 -0.000 0.000 1.155 156 Y CA 1.552 59.571 58.100 -0.135 0.000 1.164 156 Y CB -0.603 37.778 38.460 -0.132 0.000 0.978 156 Y HN 0.416 nan 8.280 nan 0.000 0.513 157 R N 0.556 121.147 120.500 0.151 0.000 2.075 157 R HA -0.171 4.170 4.340 0.001 0.000 0.232 157 R C 1.978 178.345 176.300 0.111 0.000 1.126 157 R CA 1.806 57.967 56.100 0.101 0.000 0.963 157 R CB -0.235 30.093 30.300 0.047 0.000 0.858 157 R HN 0.386 nan 8.270 nan 0.000 0.435 158 E N 0.417 120.686 120.200 0.116 0.000 2.051 158 E HA -0.182 4.169 4.350 0.001 0.000 0.192 158 E C 2.078 178.770 176.600 0.155 0.000 0.991 158 E CA 1.490 57.971 56.400 0.136 0.000 0.799 158 E CB -0.061 29.744 29.700 0.175 0.000 0.748 158 E HN 0.343 nan 8.360 nan 0.000 0.449 159 L N 0.312 121.649 121.223 0.190 0.000 2.083 159 L HA -0.176 4.164 4.340 0.001 0.000 0.209 159 L C 2.480 179.496 176.870 0.244 0.000 1.083 159 L CA 1.021 56.008 54.840 0.245 0.000 0.752 159 L CB -0.353 41.916 42.059 0.350 0.000 0.899 159 L HN 0.148 nan 8.230 nan 0.000 0.433 160 A N -0.139 122.826 122.820 0.242 0.000 1.873 160 A HA -0.188 4.133 4.320 0.001 0.000 0.215 160 A C 2.181 179.822 177.584 0.095 0.000 1.186 160 A CA 1.416 53.548 52.037 0.159 0.000 0.616 160 A CB -0.415 18.663 19.000 0.129 0.000 0.823 160 A HN 0.418 nan 8.150 nan 0.000 0.442 161 E N -0.065 120.188 120.200 0.088 0.000 2.085 161 E HA -0.179 4.172 4.350 0.001 0.000 0.194 161 E C 2.266 178.908 176.600 0.071 0.000 0.994 161 E CA 1.010 57.450 56.400 0.067 0.000 0.801 161 E CB -0.355 29.382 29.700 0.061 0.000 0.743 161 E HN 0.607 nan 8.360 nan 0.000 0.453 162 A N 1.478 124.349 122.820 0.085 0.000 1.986 162 A HA -0.192 4.128 4.320 0.001 0.000 0.220 162 A C 1.933 179.556 177.584 0.065 0.000 1.171 162 A CA 1.261 53.344 52.037 0.077 0.000 0.640 162 A CB -0.261 18.793 19.000 0.091 0.000 0.811 162 A HN 0.027 nan 8.150 nan 0.000 0.451 163 R N -1.559 118.980 120.500 0.065 0.000 2.317 163 R HA 0.176 4.517 4.340 0.001 0.000 0.208 163 R C 1.193 177.517 176.300 0.040 0.000 0.914 163 R CA 0.793 56.919 56.100 0.044 0.000 1.060 163 R CB -0.290 30.027 30.300 0.029 0.000 1.015 163 R HN 0.874 nan 8.270 nan 0.000 0.498 164 G N -0.238 108.592 108.800 0.050 0.000 2.175 164 G HA2 -0.210 3.750 3.960 0.001 0.000 0.182 164 G HA3 -0.210 3.750 3.960 0.001 0.000 0.182 164 G C 0.190 175.132 174.900 0.070 0.000 1.003 164 G CA -0.063 45.071 45.100 0.057 0.000 0.666 164 G HN 0.508 nan 8.290 nan 0.000 0.506 165 A N 0.313 123.164 122.820 0.052 0.000 2.322 165 A HA 0.698 5.019 4.320 0.001 0.000 0.269 165 A C 0.370 177.967 177.584 0.020 0.000 1.094 165 A CA 0.039 52.093 52.037 0.030 0.000 0.807 165 A CB 0.621 19.622 19.000 0.003 0.000 1.047 165 A HN 0.186 nan 8.150 nan 0.000 0.487 166 K N 1.066 121.450 120.400 -0.028 0.000 2.221 166 K HA 0.572 4.893 4.320 0.001 0.000 0.258 166 K C -1.355 175.162 176.600 -0.137 0.000 0.944 166 K CA -0.514 55.744 56.287 -0.049 0.000 0.823 166 K CB 2.057 34.560 32.500 0.005 0.000 1.113 166 K HN 0.401 nan 8.250 nan 0.000 0.431 167 V N 3.463 123.321 119.914 -0.092 0.000 2.495 167 V HA 0.378 4.498 4.120 0.001 0.000 0.298 167 V C -0.842 175.185 176.094 -0.112 0.000 1.031 167 V CA -1.039 61.195 62.300 -0.110 0.000 0.871 167 V CB 1.729 33.517 31.823 -0.059 0.000 0.988 167 V HN 0.529 nan 8.190 nan 0.000 0.432 168 L N 5.583 126.709 121.223 -0.161 0.000 2.342 168 L HA 0.711 5.052 4.340 0.001 0.000 0.276 168 L C 0.354 177.137 176.870 -0.146 0.000 0.997 168 L CA 0.248 54.998 54.840 -0.150 0.000 0.838 168 L CB 1.640 43.550 42.059 -0.247 0.000 1.224 168 L HN 0.907 nan 8.230 nan 0.000 0.416 169 T N -0.031 114.456 114.554 -0.110 0.000 2.912 169 T HA 0.394 4.744 4.350 0.001 0.000 0.280 169 T C 0.216 174.809 174.700 -0.178 0.000 0.989 169 T CA -0.318 61.665 62.100 -0.195 0.000 0.995 169 T CB 0.553 69.296 68.868 -0.209 0.000 1.077 169 T HN 0.653 nan 8.240 nan 0.000 0.531 170 H N -1.069 117.904 119.070 -0.162 0.000 2.626 170 H HA -0.123 4.433 4.556 0.001 0.000 0.317 170 H C -0.584 174.612 175.328 -0.220 0.000 1.140 170 H CA 1.050 56.961 56.048 -0.229 0.000 1.134 170 H CB -2.397 27.280 29.762 -0.140 0.000 1.486 170 H HN 0.724 nan 8.280 nan 0.000 0.417 171 T N 1.166 115.600 114.554 -0.199 0.000 3.066 171 T HA 0.228 4.578 4.350 0.001 0.000 0.318 171 T C 0.459 175.020 174.700 -0.232 0.000 0.979 171 T CA -0.720 61.281 62.100 -0.165 0.000 1.025 171 T CB 1.803 70.594 68.868 -0.129 0.000 1.002 171 T HN 0.269 nan 8.240 nan 0.000 0.453 172 R N 3.240 123.600 120.500 -0.234 0.000 2.242 172 R HA 0.428 4.769 4.340 0.001 0.000 0.334 172 R C -0.206 175.984 176.300 -0.183 0.000 1.071 172 R CA -0.290 55.659 56.100 -0.252 0.000 0.922 172 R CB 0.332 30.486 30.300 -0.244 0.000 1.023 172 R HN 0.401 nan 8.270 nan 0.000 0.458 173 V N 4.622 124.424 119.914 -0.187 0.000 2.637 173 V HA -0.017 4.104 4.120 0.001 0.000 0.296 173 V C 0.962 176.908 176.094 -0.245 0.000 1.046 173 V CA 0.640 62.809 62.300 -0.218 0.000 1.066 173 V CB 1.475 33.154 31.823 -0.239 0.000 0.968 173 V HN 0.899 nan 8.190 nan 0.000 0.483 174 E N 1.468 121.493 120.200 -0.291 0.000 2.391 174 E HA 0.189 4.540 4.350 0.001 0.000 0.206 174 E C 0.045 176.492 176.600 -0.255 0.000 0.851 174 E CA 0.071 56.350 56.400 -0.202 0.000 1.059 174 E CB 0.734 30.361 29.700 -0.123 0.000 1.065 174 E HN 0.787 nan 8.360 nan 0.000 0.512 175 D N -1.499 118.639 120.400 -0.437 0.000 2.639 175 D HA 0.260 4.900 4.640 0.001 0.000 0.271 175 D C -1.608 174.330 176.300 -0.603 0.000 1.254 175 D CA -0.479 53.286 54.000 -0.391 0.000 0.810 175 D CB 1.556 42.292 40.800 -0.106 0.000 1.351 175 D HN -0.155 nan 8.370 nan 0.000 0.427 176 F N 0.510 120.467 119.950 0.011 0.000 2.556 176 F HA 0.362 4.889 4.527 0.001 0.000 0.314 176 F C -0.401 175.385 175.800 -0.024 0.000 1.106 176 F CA -0.796 57.199 58.000 -0.007 0.000 0.911 176 F CB 1.906 40.897 39.000 -0.015 0.000 1.190 176 F HN -0.102 nan 8.300 nan 0.000 0.448 177 D N 3.370 123.846 120.400 0.128 0.000 2.440 177 D HA 0.501 5.141 4.640 0.001 0.000 0.239 177 D C -0.877 175.418 176.300 -0.009 0.000 1.084 177 D CA -0.139 53.890 54.000 0.049 0.000 0.843 177 D CB 1.241 42.059 40.800 0.030 0.000 1.097 177 D HN 0.140 nan 8.370 nan 0.000 0.531 178 I N 1.950 122.455 120.570 -0.108 0.000 2.404 178 I HA 0.455 4.626 4.170 0.001 0.000 0.293 178 I C 0.135 176.126 176.117 -0.210 0.000 0.992 178 I CA -0.721 60.419 61.300 -0.266 0.000 1.149 178 I CB 1.271 38.828 38.000 -0.738 0.000 1.315 178 I HN 0.224 nan 8.210 nan 0.000 0.446 179 S N 6.488 122.110 115.700 -0.130 0.000 2.634 179 S HA 0.555 5.025 4.470 0.001 0.000 0.296 179 S C -2.189 172.402 174.600 -0.015 0.000 1.104 179 S CA -1.150 57.027 58.200 -0.039 0.000 0.920 179 S CB 2.036 65.231 63.200 -0.009 0.000 1.111 179 S HN 0.364 nan 8.310 nan 0.000 0.493 180 P HA 0.068 nan 4.420 nan 0.000 0.230 180 P C -0.375 176.942 177.300 0.028 0.000 1.158 180 P CA 0.911 64.036 63.100 0.042 0.000 0.769 180 P CB -0.052 31.676 31.700 0.047 0.000 0.807 181 D N -3.284 117.129 120.400 0.022 0.000 2.500 181 D HA 0.135 4.775 4.640 0.001 0.000 0.218 181 D C 0.343 176.668 176.300 0.042 0.000 1.140 181 D CA 0.030 54.047 54.000 0.028 0.000 0.830 181 D CB 0.226 41.039 40.800 0.023 0.000 1.055 181 D HN -0.081 nan 8.370 nan 0.000 0.512 182 S N 0.229 115.950 115.700 0.035 0.000 2.579 182 S HA 0.683 5.153 4.470 0.001 0.000 0.272 182 S C -1.505 173.107 174.600 0.020 0.000 1.141 182 S CA -0.745 57.491 58.200 0.061 0.000 0.843 182 S CB 1.476 64.723 63.200 0.079 0.000 1.122 182 S HN 0.156 nan 8.310 nan 0.000 0.468 183 V N 1.012 120.947 119.914 0.035 0.000 2.914 183 V HA 0.947 5.067 4.120 0.001 0.000 0.314 183 V C -0.953 175.176 176.094 0.059 0.000 1.084 183 V CA -0.772 61.537 62.300 0.015 0.000 0.963 183 V CB 1.526 33.351 31.823 0.002 0.000 1.025 183 V HN 1.113 nan 8.190 nan 0.000 0.432 184 K N 3.338 123.780 120.400 0.071 0.000 2.523 184 K HA 0.772 5.092 4.320 0.001 0.000 0.257 184 K C -1.463 175.195 176.600 0.095 0.000 0.932 184 K CA -0.786 55.553 56.287 0.086 0.000 0.812 184 K CB 2.375 34.911 32.500 0.060 0.000 1.326 184 K HN 1.052 nan 8.250 nan 0.000 0.433 185 I N -0.826 119.794 120.570 0.083 0.000 2.740 185 I HA 0.611 4.782 4.170 0.001 0.000 0.303 185 I C -1.208 174.896 176.117 -0.023 0.000 1.044 185 I CA -0.802 60.492 61.300 -0.011 0.000 1.064 185 I CB 2.338 40.333 38.000 -0.009 0.000 1.249 185 I HN 0.571 nan 8.210 nan 0.000 0.433 186 E N 2.498 122.616 120.200 -0.137 0.000 2.234 186 E HA 0.606 4.957 4.350 0.001 0.000 0.266 186 E C -0.977 175.556 176.600 -0.112 0.000 0.877 186 E CA -0.737 55.606 56.400 -0.093 0.000 0.758 186 E CB 2.450 32.092 29.700 -0.098 0.000 1.170 186 E HN 0.849 nan 8.360 nan 0.000 0.415 187 T N -1.650 112.876 114.554 -0.045 0.000 2.887 187 T HA 0.630 4.980 4.350 0.001 0.000 0.292 187 T C 0.993 175.673 174.700 -0.034 0.000 1.087 187 T CA -0.271 61.804 62.100 -0.042 0.000 1.009 187 T CB 1.498 70.381 68.868 0.024 0.000 1.203 187 T HN 0.346 nan 8.240 nan 0.000 0.518 188 A N 1.280 124.077 122.820 -0.039 0.000 1.903 188 A HA -0.188 4.132 4.320 0.001 0.000 0.219 188 A C 2.019 179.594 177.584 -0.016 0.000 1.191 188 A CA 2.295 54.314 52.037 -0.030 0.000 0.638 188 A CB -1.713 17.266 19.000 -0.035 0.000 0.823 188 A HN 0.952 nan 8.150 nan 0.000 0.451 189 N N -0.953 117.750 118.700 0.006 0.000 2.348 189 N HA 0.195 4.936 4.740 0.001 0.000 0.185 189 N C 0.976 176.487 175.510 0.002 0.000 1.019 189 N CA 0.470 53.538 53.050 0.031 0.000 0.880 189 N CB -0.048 38.496 38.487 0.096 0.000 0.965 189 N HN 0.753 nan 8.380 nan 0.000 0.437 190 G N -0.724 108.063 108.800 -0.021 0.000 2.295 190 G HA2 -0.062 3.898 3.960 0.001 0.000 0.195 190 G HA3 -0.062 3.898 3.960 0.001 0.000 0.195 190 G C -1.385 173.441 174.900 -0.124 0.000 1.269 190 G CA -0.561 44.479 45.100 -0.101 0.000 1.170 190 G HN 0.147 nan 8.290 nan 0.000 0.511 191 S N -0.964 114.530 115.700 -0.344 0.000 2.541 191 S HA 0.819 5.290 4.470 0.001 0.000 0.271 191 S C -1.597 172.717 174.600 -0.477 0.000 1.133 191 S CA -0.556 57.500 58.200 -0.239 0.000 0.876 191 S CB 1.847 64.978 63.200 -0.116 0.000 1.105 191 S HN 0.783 nan 8.310 nan 0.000 0.470 192 Y N 0.184 120.500 120.300 0.026 0.000 2.588 192 Y HA 0.710 5.261 4.550 0.001 0.000 0.343 192 Y C 0.362 176.310 175.900 0.079 0.000 1.065 192 Y CA -1.062 57.087 58.100 0.081 0.000 1.038 192 Y CB 2.127 40.650 38.460 0.105 0.000 1.297 192 Y HN 0.676 nan 8.280 nan 0.000 0.467 193 T N -0.763 113.947 114.554 0.260 0.000 2.906 193 T HA 0.977 5.327 4.350 0.001 0.000 0.295 193 T C -0.769 173.919 174.700 -0.019 0.000 1.061 193 T CA -0.404 61.797 62.100 0.167 0.000 1.000 193 T CB 1.950 70.971 68.868 0.255 0.000 1.103 193 T HN 1.161 nan 8.240 nan 0.000 0.486 194 A N 1.397 124.164 122.820 -0.089 0.000 2.529 194 A HA 0.703 5.023 4.320 0.001 0.000 0.296 194 A C -0.025 177.541 177.584 -0.030 0.000 1.205 194 A CA -0.599 51.244 52.037 -0.323 0.000 0.671 194 A CB 0.504 19.426 19.000 -0.130 0.000 1.301 194 A HN 0.707 nan 8.150 nan 0.000 0.450 195 D N 0.234 120.636 120.400 0.002 0.000 2.249 195 D HA 0.127 4.768 4.640 0.001 0.000 0.205 195 D C -0.076 176.244 176.300 0.033 0.000 0.962 195 D CA 1.290 55.337 54.000 0.078 0.000 0.860 195 D CB 0.259 41.111 40.800 0.087 0.000 0.955 195 D HN 0.282 nan 8.370 nan 0.000 0.505 196 K N 0.136 120.542 120.400 0.009 0.000 2.502 196 K HA 0.498 4.818 4.320 0.001 0.000 0.257 196 K C -1.181 175.415 176.600 -0.006 0.000 0.938 196 K CA -0.844 55.445 56.287 0.003 0.000 0.819 196 K CB 2.975 35.478 32.500 0.005 0.000 1.333 196 K HN -0.069 nan 8.250 nan 0.000 0.434 197 L N 2.157 123.376 121.223 -0.006 0.000 2.408 197 L HA 0.615 4.955 4.340 0.001 0.000 0.268 197 L C -1.448 175.418 176.870 -0.006 0.000 0.986 197 L CA -0.505 54.332 54.840 -0.004 0.000 0.820 197 L CB 1.576 43.638 42.059 0.004 0.000 1.303 197 L HN 0.617 nan 8.230 nan 0.000 0.411 198 I N 4.871 125.437 120.570 -0.006 0.000 2.465 198 I HA 0.506 4.676 4.170 0.001 0.000 0.291 198 I C -1.012 175.112 176.117 0.011 0.000 1.014 198 I CA -0.910 60.389 61.300 -0.003 0.000 1.093 198 I CB 2.126 40.116 38.000 -0.016 0.000 1.267 198 I HN 0.247 nan 8.210 nan 0.000 0.431 199 V N 4.797 124.720 119.914 0.015 0.000 2.350 199 V HA 0.393 4.514 4.120 0.001 0.000 0.285 199 V C -0.178 175.955 176.094 0.065 0.000 1.014 199 V CA -0.392 61.929 62.300 0.034 0.000 0.831 199 V CB 1.362 33.160 31.823 -0.041 0.000 1.000 199 V HN 0.856 nan 8.190 nan 0.000 0.433 200 S N 3.831 119.583 115.700 0.088 0.000 2.317 200 S HA 0.435 4.906 4.470 0.001 0.000 0.144 200 S C -0.010 174.680 174.600 0.150 0.000 1.660 200 S CA -0.592 57.676 58.200 0.114 0.000 1.273 200 S CB 0.418 63.657 63.200 0.065 0.000 1.330 200 S HN 0.579 nan 8.310 nan 0.000 0.395 201 M N 2.079 121.796 119.600 0.195 0.000 2.505 201 M HA 0.298 4.778 4.480 0.001 0.000 0.230 201 M C 1.485 178.019 176.300 0.391 0.000 1.153 201 M CA 0.442 55.894 55.300 0.253 0.000 0.997 201 M CB -0.260 32.497 32.600 0.262 0.000 1.606 201 M HN 0.919 nan 8.290 nan 0.000 0.481 202 G N 1.459 110.460 108.800 0.334 0.000 2.574 202 G HA2 -0.396 3.565 3.960 0.001 0.000 0.286 202 G HA3 -0.396 3.565 3.960 0.001 0.000 0.286 202 G C 0.811 175.904 174.900 0.323 0.000 1.212 202 G CA 0.336 45.651 45.100 0.358 0.000 0.979 202 G HN 0.470 nan 8.290 nan 0.000 0.557 203 A N -1.232 121.753 122.820 0.275 0.000 2.032 203 A HA -0.035 4.285 4.320 0.001 0.000 0.221 203 A C 2.101 179.656 177.584 -0.047 0.000 1.165 203 A CA 2.300 54.340 52.037 0.005 0.000 0.645 203 A CB -0.544 18.281 19.000 -0.291 0.000 0.807 203 A HN 0.735 nan 8.150 nan 0.000 0.453 204 W N -0.183 121.190 121.300 0.122 0.000 2.800 204 W HA -0.016 4.644 4.660 0.001 0.000 0.249 204 W C 1.514 178.096 176.519 0.106 0.000 1.294 204 W CA 0.576 57.988 57.345 0.112 0.000 1.402 204 W CB -0.626 28.909 29.460 0.125 0.000 1.126 204 W HN 0.575 nan 8.180 nan 0.000 0.652 205 N N 0.668 119.544 118.700 0.294 0.000 2.205 205 N HA -0.186 4.555 4.740 0.001 0.000 0.186 205 N C 1.953 177.543 175.510 0.133 0.000 1.015 205 N CA 1.996 55.164 53.050 0.197 0.000 0.862 205 N CB -0.268 38.311 38.487 0.153 0.000 0.986 205 N HN -0.068 nan 8.380 nan 0.000 0.429 206 S N 0.257 116.013 115.700 0.094 0.000 2.474 206 S HA -0.037 4.434 4.470 0.001 0.000 0.235 206 S C 1.551 176.184 174.600 0.055 0.000 0.997 206 S CA 0.823 59.051 58.200 0.046 0.000 0.949 206 S CB 0.068 63.266 63.200 -0.003 0.000 0.766 206 S HN 0.257 nan 8.310 nan 0.000 0.517 207 K N -0.564 119.895 120.400 0.098 0.000 2.313 207 K HA 0.329 4.650 4.320 0.001 0.000 0.197 207 K C 0.737 177.428 176.600 0.151 0.000 1.061 207 K CA 0.079 56.433 56.287 0.112 0.000 0.980 207 K CB 0.141 32.722 32.500 0.135 0.000 0.888 207 K HN 0.213 nan 8.250 nan 0.000 0.502 208 L N 0.716 122.058 121.223 0.197 0.000 2.664 208 L HA 0.185 4.525 4.340 0.001 0.000 0.233 208 L C 1.448 178.447 176.870 0.216 0.000 1.113 208 L CA 0.781 55.766 54.840 0.241 0.000 0.896 208 L CB -0.103 42.146 42.059 0.317 0.000 1.163 208 L HN 0.083 nan 8.230 nan 0.000 0.497 209 L N -0.399 120.906 121.223 0.138 0.000 2.362 209 L HA -0.140 4.201 4.340 0.001 0.000 0.219 209 L C 2.474 179.395 176.870 0.084 0.000 1.134 209 L CA 1.083 55.969 54.840 0.077 0.000 0.807 209 L CB -0.369 41.716 42.059 0.042 0.000 0.927 209 L HN 0.392 nan 8.230 nan 0.000 0.447 210 S N -0.454 115.308 115.700 0.103 0.000 2.382 210 S HA -0.157 4.313 4.470 0.001 0.000 0.228 210 S C 1.785 176.463 174.600 0.130 0.000 1.027 210 S CA 0.606 58.865 58.200 0.098 0.000 0.991 210 S CB -0.259 62.992 63.200 0.085 0.000 0.823 210 S HN 0.329 nan 8.310 nan 0.000 0.469 211 K N 1.130 121.640 120.400 0.183 0.000 2.520 211 K HA 0.112 4.432 4.320 0.001 0.000 0.197 211 K C 1.085 177.834 176.600 0.247 0.000 1.043 211 K CA 0.570 57.011 56.287 0.256 0.000 0.944 211 K CB -0.435 32.307 32.500 0.405 0.000 0.770 211 K HN 0.482 nan 8.250 nan 0.000 0.480 212 L N 0.361 121.666 121.223 0.137 0.000 2.857 212 L HA 0.144 4.485 4.340 0.001 0.000 0.249 212 L C 0.326 177.347 176.870 0.251 0.000 1.172 212 L CA -0.164 54.746 54.840 0.118 0.000 0.980 212 L CB -0.261 41.800 42.059 0.003 0.000 1.299 212 L HN 0.304 nan 8.230 nan 0.000 0.535 213 N N 0.965 119.765 118.700 0.166 0.000 2.815 213 N HA -0.174 4.566 4.740 0.001 0.000 0.248 213 N C -0.755 174.810 175.510 0.093 0.000 1.110 213 N CA 0.043 53.175 53.050 0.136 0.000 0.699 213 N CB -0.638 37.944 38.487 0.158 0.000 1.040 213 N HN 0.261 nan 8.380 nan 0.000 0.555 214 L N 0.739 121.998 121.223 0.060 0.000 2.346 214 L HA 0.437 4.778 4.340 0.001 0.000 0.276 214 L C -0.272 176.599 176.870 0.002 0.000 1.006 214 L CA -0.684 54.146 54.840 -0.017 0.000 0.817 214 L CB 1.748 43.766 42.059 -0.067 0.000 1.272 214 L HN 0.072 nan 8.230 nan 0.000 0.421 215 D N 5.099 125.491 120.400 -0.012 0.000 2.454 215 D HA 0.445 5.086 4.640 0.001 0.000 0.247 215 D C -1.146 175.148 176.300 -0.009 0.000 1.129 215 D CA -0.202 53.797 54.000 -0.001 0.000 0.877 215 D CB 1.149 41.952 40.800 0.005 0.000 1.082 215 D HN 0.343 nan 8.370 nan 0.000 0.537 216 I N 4.214 124.781 120.570 -0.004 0.000 2.468 216 I HA 0.227 4.397 4.170 0.001 0.000 0.285 216 I C -2.305 173.816 176.117 0.006 0.000 1.039 216 I CA -2.098 59.200 61.300 -0.005 0.000 1.074 216 I CB 2.374 40.367 38.000 -0.013 0.000 1.228 216 I HN 0.099 nan 8.210 nan 0.000 0.436 217 P HA 0.212 nan 4.420 nan 0.000 0.260 217 P C -1.100 176.212 177.300 0.020 0.000 1.207 217 P CA 0.255 63.362 63.100 0.011 0.000 0.780 217 P CB 0.222 31.930 31.700 0.014 0.000 0.789 218 L N 3.239 124.473 121.223 0.018 0.000 2.457 218 L HA 0.311 4.651 4.340 0.001 0.000 0.266 218 L C -0.157 176.719 176.870 0.011 0.000 0.979 218 L CA -0.799 54.059 54.840 0.030 0.000 0.857 218 L CB 2.073 44.151 42.059 0.032 0.000 1.213 218 L HN 0.181 nan 8.230 nan 0.000 0.418 219 Q N 6.010 125.829 119.800 0.030 0.000 2.360 219 Q HA 0.409 4.750 4.340 0.001 0.000 0.254 219 Q C -2.494 173.474 176.000 -0.053 0.000 0.975 219 Q CA -1.870 53.887 55.803 -0.076 0.000 0.912 219 Q CB 1.427 30.082 28.738 -0.139 0.000 1.212 219 Q HN 0.149 nan 8.270 nan 0.000 0.452 220 P HA 0.117 nan 4.420 nan 0.000 0.276 220 P C -1.326 175.830 177.300 -0.240 0.000 1.230 220 P CA 0.196 63.237 63.100 -0.098 0.000 0.776 220 P CB 0.381 31.984 31.700 -0.162 0.000 0.888 221 Y N 0.256 120.474 120.300 -0.137 0.000 2.536 221 Y HA 0.491 5.042 4.550 0.001 0.000 0.347 221 Y C 0.988 176.707 175.900 -0.302 0.000 1.000 221 Y CA -1.123 56.830 58.100 -0.245 0.000 1.051 221 Y CB 2.398 40.678 38.460 -0.300 0.000 1.259 221 Y HN 0.187 nan 8.280 nan 0.000 0.468 222 R N 2.560 122.947 120.500 -0.187 0.000 2.207 222 R HA 0.316 4.656 4.340 0.001 0.000 0.334 222 R C -1.350 174.755 176.300 -0.325 0.000 1.013 222 R CA -0.468 55.496 56.100 -0.227 0.000 0.858 222 R CB 0.513 30.675 30.300 -0.230 0.000 1.094 222 R HN 0.624 nan 8.270 nan 0.000 0.457 223 Q N 4.330 123.944 119.800 -0.310 0.000 2.327 223 Q HA 0.232 4.573 4.340 0.001 0.000 0.270 223 Q C -0.303 175.629 176.000 -0.113 0.000 1.022 223 Q CA -0.640 54.944 55.803 -0.366 0.000 0.773 223 Q CB 2.060 30.348 28.738 -0.751 0.000 1.251 223 Q HN 0.605 nan 8.270 nan 0.000 0.457 224 V N -0.212 119.695 119.914 -0.012 0.000 3.096 224 V HA 0.858 4.978 4.120 0.001 0.000 0.319 224 V C -0.165 176.097 176.094 0.280 0.000 1.082 224 V CA -0.678 61.732 62.300 0.185 0.000 1.022 224 V CB 2.015 33.961 31.823 0.205 0.000 1.103 224 V HN 0.378 nan 8.190 nan 0.000 0.455 225 V N 1.495 121.643 119.914 0.390 0.000 2.668 225 V HA 0.777 4.898 4.120 0.001 0.000 0.304 225 V C 0.520 176.809 176.094 0.325 0.000 1.071 225 V CA 0.169 62.660 62.300 0.318 0.000 0.894 225 V CB 1.440 33.412 31.823 0.248 0.000 1.008 225 V HN 1.363 nan 8.190 nan 0.000 0.425 226 G N 2.942 111.899 108.800 0.262 0.000 2.389 226 G HA2 0.728 4.689 3.960 0.001 0.000 0.328 226 G HA3 0.728 4.689 3.960 0.001 0.000 0.328 226 G C -1.013 173.850 174.900 -0.061 0.000 1.133 226 G CA -0.485 44.533 45.100 -0.137 0.000 0.891 226 G HN 0.508 nan 8.290 nan 0.000 0.485 227 F N 0.913 120.463 119.950 -0.667 0.000 2.426 227 F HA 0.487 5.014 4.527 0.001 0.000 0.348 227 F C -0.541 174.935 175.800 -0.540 0.000 1.124 227 F CA -0.918 56.850 58.000 -0.386 0.000 1.008 227 F CB 1.780 40.649 39.000 -0.218 0.000 1.139 227 F HN 0.183 nan 8.300 nan 0.000 0.452 228 F N 0.891 120.910 119.950 0.114 0.000 2.480 228 F HA 0.334 4.862 4.527 0.001 0.000 0.329 228 F C 0.306 176.113 175.800 0.012 0.000 1.091 228 F CA -1.164 56.859 58.000 0.038 0.000 0.972 228 F CB 1.486 40.483 39.000 -0.004 0.000 1.150 228 F HN 0.366 nan 8.300 nan 0.000 0.467 229 E N 1.321 121.626 120.200 0.175 0.000 2.414 229 E HA 0.354 4.705 4.350 0.001 0.000 0.263 229 E C -1.010 175.633 176.600 0.073 0.000 1.000 229 E CA 0.439 56.899 56.400 0.101 0.000 0.914 229 E CB 0.586 30.331 29.700 0.075 0.000 0.948 229 E HN 0.551 nan 8.360 nan 0.000 0.444 230 S N 2.763 118.492 115.700 0.048 0.000 2.564 230 S HA 0.166 4.636 4.470 0.001 0.000 0.274 230 S C -1.504 173.161 174.600 0.108 0.000 1.124 230 S CA -0.914 57.294 58.200 0.014 0.000 0.869 230 S CB 1.262 64.456 63.200 -0.010 0.000 1.105 230 S HN 0.602 nan 8.310 nan 0.000 0.472 231 D N 1.989 122.517 120.400 0.213 0.000 2.348 231 D HA 0.074 4.715 4.640 0.001 0.000 0.259 231 D C 1.058 177.445 176.300 0.145 0.000 1.296 231 D CA 0.129 54.234 54.000 0.175 0.000 0.931 231 D CB 0.487 41.387 40.800 0.167 0.000 1.067 231 D HN 0.362 nan 8.370 nan 0.000 0.503 232 E N 1.658 121.908 120.200 0.082 0.000 2.160 232 E HA -0.184 4.166 4.350 0.001 0.000 0.195 232 E C 1.784 178.389 176.600 0.009 0.000 0.991 232 E CA 0.942 57.373 56.400 0.051 0.000 0.810 232 E CB -0.242 29.488 29.700 0.049 0.000 0.742 232 E HN 0.606 nan 8.360 nan 0.000 0.466 233 S N -0.109 115.584 115.700 -0.011 0.000 2.507 233 S HA -0.048 4.422 4.470 0.001 0.000 0.235 233 S C 1.624 176.175 174.600 -0.083 0.000 0.988 233 S CA 0.912 59.094 58.200 -0.030 0.000 0.944 233 S CB 0.103 63.287 63.200 -0.027 0.000 0.762 233 S HN 0.147 nan 8.310 nan 0.000 0.526 234 K N -1.110 119.180 120.400 -0.183 0.000 2.443 234 K HA 0.299 4.619 4.320 0.001 0.000 0.200 234 K C 0.493 176.729 176.600 -0.606 0.000 1.278 234 K CA 0.225 56.264 56.287 -0.413 0.000 0.925 234 K CB 0.263 32.309 32.500 -0.756 0.000 1.225 234 K HN 0.381 nan 8.250 nan 0.000 0.514 235 Y N 0.662 120.832 120.300 -0.217 0.000 2.458 235 Y HA 0.293 4.843 4.550 0.001 0.000 0.256 235 Y C 0.699 176.524 175.900 -0.125 0.000 1.159 235 Y CA -0.435 57.372 58.100 -0.488 0.000 1.261 235 Y CB 0.931 39.032 38.460 -0.600 0.000 1.119 235 Y HN -0.152 nan 8.280 nan 0.000 0.524 236 S N 1.122 116.855 115.700 0.056 0.000 2.562 236 S HA -0.063 4.407 4.470 0.001 0.000 0.281 236 S C 1.459 176.116 174.600 0.096 0.000 1.333 236 S CA -0.239 57.999 58.200 0.063 0.000 1.052 236 S CB 0.411 63.648 63.200 0.061 0.000 0.884 236 S HN 0.576 nan 8.310 nan 0.000 0.506 237 N N 3.216 121.910 118.700 -0.010 0.000 2.205 237 N HA -0.145 4.596 4.740 0.001 0.000 0.186 237 N C 0.882 176.469 175.510 0.130 0.000 1.015 237 N CA 1.985 55.059 53.050 0.039 0.000 0.862 237 N CB -0.167 38.305 38.487 -0.024 0.000 0.986 237 N HN 0.603 nan 8.380 nan 0.000 0.429 238 D N -0.276 120.194 120.400 0.118 0.000 2.218 238 D HA -0.118 4.522 4.640 0.001 0.000 0.204 238 D C 1.009 177.370 176.300 0.102 0.000 0.976 238 D CA 0.597 54.664 54.000 0.112 0.000 0.853 238 D CB -0.088 40.768 40.800 0.094 0.000 0.939 238 D HN 0.353 nan 8.370 nan 0.000 0.481 239 I N 0.970 121.604 120.570 0.107 0.000 3.855 239 I HA -0.026 4.145 4.170 0.001 0.000 0.327 239 I C -0.381 175.829 176.117 0.155 0.000 1.359 239 I CA -0.110 61.253 61.300 0.105 0.000 1.142 239 I CB -0.526 37.517 38.000 0.073 0.000 1.041 239 I HN -0.185 nan 8.210 nan 0.000 0.403 240 D N -0.222 120.284 120.400 0.177 0.000 3.012 240 D HA -0.308 4.332 4.640 0.001 0.000 0.222 240 D C 0.325 176.797 176.300 0.286 0.000 1.167 240 D CA 0.545 54.677 54.000 0.220 0.000 0.854 240 D CB -1.840 39.078 40.800 0.197 0.000 1.107 240 D HN 0.316 nan 8.370 nan 0.000 0.421 241 F N 1.534 121.565 119.950 0.135 0.000 2.602 241 F HA 0.161 4.688 4.527 0.001 0.000 0.385 241 F C -1.507 174.310 175.800 0.028 0.000 1.063 241 F CA -0.701 57.339 58.000 0.068 0.000 1.233 241 F CB 0.687 39.715 39.000 0.048 0.000 1.067 241 F HN -0.130 nan 8.300 nan 0.000 0.564 242 P HA 0.238 nan 4.420 nan 0.000 0.282 242 P C -0.419 176.797 177.300 -0.139 0.000 1.259 242 P CA -0.414 62.497 63.100 -0.315 0.000 0.826 242 P CB 0.985 32.388 31.700 -0.494 0.000 1.064 243 G N 0.827 109.605 108.800 -0.036 0.000 2.594 243 G HA2 0.457 4.417 3.960 0.001 0.000 0.243 243 G HA3 0.457 4.417 3.960 0.001 0.000 0.243 243 G C -0.770 174.060 174.900 -0.116 0.000 1.229 243 G CA -0.287 44.728 45.100 -0.142 0.000 0.843 243 G HN 0.563 nan 8.290 nan 0.000 0.578 244 F N -1.442 118.310 119.950 -0.330 0.000 2.668 244 F HA 0.785 5.312 4.527 0.001 0.000 0.309 244 F C -0.756 174.886 175.800 -0.263 0.000 1.117 244 F CA -1.728 56.092 58.000 -0.300 0.000 0.951 244 F CB 2.255 41.057 39.000 -0.329 0.000 1.323 244 F HN 0.558 nan 8.300 nan 0.000 0.451 245 M N 4.199 123.791 119.600 -0.013 0.000 2.234 245 M HA 0.628 5.108 4.480 0.001 0.000 0.267 245 M C -2.138 174.215 176.300 0.089 0.000 1.022 245 M CA -0.585 54.704 55.300 -0.019 0.000 0.993 245 M CB 1.916 34.484 32.600 -0.053 0.000 1.836 245 M HN 0.981 nan 8.290 nan 0.000 0.479 246 V N 1.382 121.290 119.914 -0.010 0.000 3.007 246 V HA 0.780 4.900 4.120 0.001 0.000 0.311 246 V C -1.325 174.823 176.094 0.090 0.000 1.120 246 V CA -0.624 61.611 62.300 -0.108 0.000 0.980 246 V CB 2.071 33.434 31.823 -0.766 0.000 1.033 246 V HN 0.938 nan 8.190 nan 0.000 0.429 247 E N 2.497 122.828 120.200 0.218 0.000 2.129 247 E HA 0.670 5.020 4.350 0.001 0.000 0.268 247 E C -0.546 176.234 176.600 0.300 0.000 0.900 247 E CA -0.654 55.891 56.400 0.241 0.000 0.755 247 E CB 1.834 31.680 29.700 0.242 0.000 1.117 247 E HN 1.205 nan 8.360 nan 0.000 0.410 248 V N 1.619 121.722 119.914 0.316 0.000 3.234 248 V HA 0.598 4.718 4.120 0.001 0.000 0.317 248 V C -2.080 174.197 176.094 0.305 0.000 1.147 248 V CA -1.893 60.611 62.300 0.340 0.000 1.037 248 V CB 1.122 33.071 31.823 0.209 0.000 1.148 248 V HN 0.566 nan 8.190 nan 0.000 0.455 249 P HA -0.136 nan 4.420 nan 0.000 0.214 249 P C 1.626 179.054 177.300 0.214 0.000 1.163 249 P CA 1.879 65.116 63.100 0.228 0.000 0.883 249 P CB -0.079 31.750 31.700 0.216 0.000 0.788 250 N N -0.471 118.376 118.700 0.244 0.000 2.310 250 N HA -0.148 4.593 4.740 0.001 0.000 0.193 250 N C 0.978 176.674 175.510 0.310 0.000 1.001 250 N CA 2.004 55.204 53.050 0.251 0.000 0.890 250 N CB -0.451 38.208 38.487 0.287 0.000 0.972 250 N HN 0.228 nan 8.380 nan 0.000 0.445 251 G N -1.130 107.855 108.800 0.308 0.000 2.265 251 G HA2 -0.007 3.953 3.960 0.001 0.000 0.246 251 G HA3 -0.007 3.953 3.960 0.001 0.000 0.246 251 G C -1.260 173.800 174.900 0.266 0.000 1.299 251 G CA -0.291 44.975 45.100 0.277 0.000 1.117 251 G HN 0.107 nan 8.290 nan 0.000 0.485 252 I N 0.960 121.622 120.570 0.154 0.000 2.354 252 I HA 0.548 4.718 4.170 0.001 0.000 0.292 252 I C -0.792 175.326 176.117 0.002 0.000 0.989 252 I CA -0.617 60.716 61.300 0.054 0.000 1.188 252 I CB 1.443 39.373 38.000 -0.116 0.000 1.342 252 I HN 0.446 nan 8.210 nan 0.000 0.457 253 Y N 5.631 125.906 120.300 -0.042 0.000 2.509 253 Y HA 0.555 5.105 4.550 0.001 0.000 0.341 253 Y C -0.429 175.321 175.900 -0.250 0.000 1.038 253 Y CA -0.641 57.327 58.100 -0.220 0.000 1.089 253 Y CB 1.939 39.987 38.460 -0.686 0.000 1.241 253 Y HN 0.450 nan 8.280 nan 0.000 0.468 254 Y N -0.779 119.401 120.300 -0.201 0.000 2.581 254 Y HA 1.004 5.554 4.550 0.001 0.000 0.345 254 Y C -0.452 174.958 175.900 -0.817 0.000 1.036 254 Y CA -1.685 56.094 58.100 -0.534 0.000 1.042 254 Y CB 1.800 39.978 38.460 -0.470 0.000 1.289 254 Y HN 0.707 nan 8.280 nan 0.000 0.471 255 G N 0.768 108.642 108.800 -1.543 0.000 2.576 255 G HA2 0.613 4.573 3.960 0.001 0.000 0.290 255 G HA3 0.613 4.573 3.960 0.001 0.000 0.290 255 G C -2.519 171.434 174.900 -1.579 0.000 1.442 255 G CA -1.086 43.030 45.100 -1.641 0.000 0.792 255 G HN 0.519 nan 8.290 nan 0.000 0.491 256 F N 0.716 120.501 119.950 -0.275 0.000 2.578 256 F HA 0.592 5.120 4.527 0.001 0.000 0.311 256 F C -1.987 173.854 175.800 0.068 0.000 1.094 256 F CA -1.839 56.121 58.000 -0.066 0.000 0.923 256 F CB 2.862 41.846 39.000 -0.026 0.000 1.230 256 F HN 0.238 nan 8.300 nan 0.000 0.450 257 P HA 0.007 nan 4.420 nan 0.000 0.271 257 P C -0.339 176.802 177.300 -0.264 0.000 1.233 257 P CA -0.228 62.924 63.100 0.086 0.000 0.789 257 P CB 0.897 32.583 31.700 -0.023 0.000 0.951 258 S N 0.487 116.105 115.700 -0.136 0.000 2.528 258 S HA 0.357 4.828 4.470 0.001 0.000 0.277 258 S C -0.886 173.574 174.600 -0.232 0.000 1.297 258 S CA -0.431 57.704 58.200 -0.107 0.000 1.052 258 S CB -0.982 62.230 63.200 0.019 0.000 0.917 258 S HN 0.201 nan 8.310 nan 0.000 0.492 259 F N 2.559 122.583 119.950 0.123 0.000 2.458 259 F HA 0.530 5.057 4.527 0.001 0.000 0.336 259 F C 1.459 177.298 175.800 0.064 0.000 1.114 259 F CA -0.109 57.952 58.000 0.102 0.000 0.987 259 F CB 1.613 40.675 39.000 0.103 0.000 1.130 259 F HN 0.868 nan 8.300 nan 0.000 0.458 260 G N 1.955 110.891 108.800 0.226 0.000 2.283 260 G HA2 -0.040 3.920 3.960 0.001 0.000 0.280 260 G HA3 -0.040 3.920 3.960 0.001 0.000 0.280 260 G C 0.998 175.960 174.900 0.103 0.000 1.029 260 G CA 0.574 45.755 45.100 0.134 0.000 0.840 260 G HN 1.827 nan 8.290 nan 0.000 0.505 261 G N -2.897 105.962 108.800 0.098 0.000 2.160 261 G HA2 -0.215 3.745 3.960 0.001 0.000 0.251 261 G HA3 -0.215 3.745 3.960 0.001 0.000 0.251 261 G C 1.044 175.994 174.900 0.084 0.000 1.008 261 G CA 0.703 45.849 45.100 0.078 0.000 0.724 261 G HN 1.379 nan 8.290 nan 0.000 0.514 262 C N 0.226 119.591 119.300 0.108 0.000 3.038 262 C HA 0.668 5.129 4.460 0.001 0.000 0.279 262 C C 1.610 176.686 174.990 0.142 0.000 1.276 262 C CA 0.702 59.794 59.018 0.123 0.000 1.697 262 C CB -0.939 26.892 27.740 0.152 0.000 2.032 262 C HN 2.080 nan 8.230 nan 0.000 0.636 263 G N 0.758 109.628 108.800 0.117 0.000 2.640 263 G HA2 0.035 3.995 3.960 0.001 0.000 0.686 263 G HA3 0.035 3.995 3.960 0.001 0.000 0.686 263 G C -0.996 173.963 174.900 0.097 0.000 1.229 263 G CA -0.640 44.532 45.100 0.119 0.000 0.796 263 G HN 0.331 nan 8.290 nan 0.000 0.654 264 L N 1.099 122.380 121.223 0.096 0.000 2.380 264 L HA 0.755 5.096 4.340 0.001 0.000 0.273 264 L C 0.894 177.857 176.870 0.155 0.000 1.138 264 L CA -0.635 54.265 54.840 0.100 0.000 0.832 264 L CB 0.384 42.446 42.059 0.005 0.000 1.124 264 L HN 0.653 nan 8.230 nan 0.000 0.454 265 R N 4.781 125.340 120.500 0.098 0.000 2.540 265 R HA 0.733 5.073 4.340 0.001 0.000 0.287 265 R C -1.394 175.001 176.300 0.158 0.000 0.980 265 R CA -0.825 55.277 56.100 0.002 0.000 0.966 265 R CB 1.781 31.930 30.300 -0.251 0.000 1.106 265 R HN 0.543 nan 8.270 nan 0.000 0.480 266 L N 0.098 121.420 121.223 0.166 0.000 2.472 266 L HA 0.702 5.042 4.340 0.001 0.000 0.260 266 L C -1.132 175.705 176.870 -0.054 0.000 0.963 266 L CA -0.108 54.750 54.840 0.029 0.000 0.829 266 L CB 2.507 44.679 42.059 0.188 0.000 1.348 266 L HN 0.734 nan 8.230 nan 0.000 0.408 267 G N 1.675 110.145 108.800 -0.549 0.000 2.574 267 G HA2 0.462 4.422 3.960 0.001 0.000 0.299 267 G HA3 0.462 4.422 3.960 0.001 0.000 0.299 267 G C -2.382 172.255 174.900 -0.438 0.000 1.298 267 G CA -0.453 44.339 45.100 -0.513 0.000 0.952 267 G HN 0.504 nan 8.290 nan 0.000 0.477 268 Y N 1.025 121.163 120.300 -0.270 0.000 2.385 268 Y HA 0.404 4.954 4.550 0.001 0.000 0.341 268 Y C 0.992 176.820 175.900 -0.120 0.000 0.965 268 Y CA -1.243 56.603 58.100 -0.423 0.000 1.180 268 Y CB 1.268 39.520 38.460 -0.347 0.000 1.139 268 Y HN 0.748 nan 8.280 nan 0.000 0.502 269 H N 2.196 121.198 119.070 -0.113 0.000 2.415 269 H HA -0.008 4.548 4.556 0.001 0.000 0.297 269 H C 1.594 176.767 175.328 -0.259 0.000 1.048 269 H CA 2.233 58.301 56.048 0.033 0.000 1.365 269 H CB 0.434 30.251 29.762 0.092 0.000 1.421 269 H HN 0.663 nan 8.280 nan 0.000 0.533 270 T N -1.881 112.331 114.554 -0.571 0.000 3.023 270 T HA -0.023 4.328 4.350 0.001 0.000 0.266 270 T C 0.436 174.807 174.700 -0.549 0.000 1.093 270 T CA 0.299 62.087 62.100 -0.519 0.000 1.129 270 T CB -0.213 68.497 68.868 -0.264 0.000 0.899 270 T HN 0.202 nan 8.240 nan 0.000 0.491 271 F N 1.189 120.529 119.950 -1.018 0.000 2.532 271 F HA 0.713 5.241 4.527 0.001 0.000 0.321 271 F C -0.090 175.408 175.800 -0.503 0.000 1.089 271 F CA -0.721 56.890 58.000 -0.648 0.000 0.926 271 F CB 1.732 40.432 39.000 -0.500 0.000 1.168 271 F HN 0.202 nan 8.300 nan 0.000 0.459 272 G N 3.505 111.482 108.800 -1.372 0.000 2.660 272 G HA2 0.434 4.395 3.960 0.001 0.000 0.290 272 G HA3 0.434 4.395 3.960 0.001 0.000 0.290 272 G C -2.112 172.191 174.900 -0.996 0.000 1.432 272 G CA -1.018 43.264 45.100 -1.363 0.000 0.807 272 G HN 0.580 nan 8.290 nan 0.000 0.485 273 Q N 0.950 120.312 119.800 -0.730 0.000 2.296 273 Q HA 0.317 4.658 4.340 0.001 0.000 0.262 273 Q C 0.090 175.900 176.000 -0.317 0.000 0.981 273 Q CA 0.098 55.647 55.803 -0.422 0.000 0.905 273 Q CB 0.956 29.420 28.738 -0.456 0.000 1.186 273 Q HN 0.405 nan 8.270 nan 0.000 0.399 274 K N 2.640 122.840 120.400 -0.333 0.000 2.491 274 K HA 0.098 4.418 4.320 0.001 0.000 0.279 274 K C -0.232 176.195 176.600 -0.289 0.000 1.026 274 K CA 0.353 56.368 56.287 -0.453 0.000 1.070 274 K CB -0.169 32.104 32.500 -0.378 0.000 0.887 274 K HN 0.536 nan 8.250 nan 0.000 0.481 275 I N -1.618 118.779 120.570 -0.288 0.000 3.191 275 I HA 0.402 4.573 4.170 0.001 0.000 0.313 275 I C -1.056 174.948 176.117 -0.187 0.000 1.193 275 I CA -1.075 60.111 61.300 -0.189 0.000 0.968 275 I CB 1.703 39.608 38.000 -0.158 0.000 1.262 275 I HN 0.297 nan 8.210 nan 0.000 0.456 276 D N 2.660 122.972 120.400 -0.146 0.000 2.168 276 D HA 0.462 5.103 4.640 0.001 0.000 0.246 276 D C -2.023 174.154 176.300 -0.206 0.000 1.050 276 D CA -2.423 51.484 54.000 -0.156 0.000 0.857 276 D CB 2.477 43.225 40.800 -0.087 0.000 1.169 276 D HN 0.436 nan 8.370 nan 0.000 0.453 277 P HA -0.013 nan 4.420 nan 0.000 0.233 277 P C 0.269 177.404 177.300 -0.275 0.000 1.167 277 P CA 0.544 63.312 63.100 -0.553 0.000 0.770 277 P CB 0.586 31.485 31.700 -1.336 0.000 0.837 278 D N -0.505 119.847 120.400 -0.081 0.000 2.349 278 D HA -0.002 4.639 4.640 0.001 0.000 0.215 278 D C 1.433 177.784 176.300 0.086 0.000 1.016 278 D CA 1.228 55.319 54.000 0.152 0.000 0.870 278 D CB 0.188 41.102 40.800 0.190 0.000 0.917 278 D HN 0.336 nan 8.370 nan 0.000 0.524 279 T N -2.309 112.255 114.554 0.017 0.000 3.058 279 T HA 0.175 4.525 4.350 0.001 0.000 0.278 279 T C 0.907 175.615 174.700 0.014 0.000 0.974 279 T CA -0.435 61.680 62.100 0.024 0.000 0.893 279 T CB 0.213 69.088 68.868 0.012 0.000 1.138 279 T HN 0.030 nan 8.240 nan 0.000 0.529 280 I N 2.781 123.346 120.570 -0.010 0.000 2.906 280 I HA 0.021 4.191 4.170 0.001 0.000 0.302 280 I C 0.154 176.292 176.117 0.035 0.000 1.220 280 I CA 0.224 61.521 61.300 -0.005 0.000 1.441 280 I CB 0.335 38.308 38.000 -0.046 0.000 1.336 280 I HN 0.267 nan 8.210 nan 0.000 0.565 281 N N 6.547 125.286 118.700 0.065 0.000 2.402 281 N HA 0.138 4.879 4.740 0.001 0.000 0.252 281 N C 0.298 175.861 175.510 0.088 0.000 1.118 281 N CA -0.363 52.733 53.050 0.078 0.000 0.945 281 N CB 0.407 38.950 38.487 0.093 0.000 1.147 281 N HN 0.553 nan 8.380 nan 0.000 0.495 282 R N 1.827 122.367 120.500 0.068 0.000 2.391 282 R HA 0.035 4.375 4.340 0.001 0.000 0.249 282 R C -0.251 176.106 176.300 0.095 0.000 0.957 282 R CA 0.143 56.291 56.100 0.080 0.000 1.093 282 R CB 0.122 30.454 30.300 0.054 0.000 1.156 282 R HN 0.629 nan 8.270 nan 0.000 0.526 283 E N 0.932 121.185 120.200 0.089 0.000 2.174 283 E HA 0.062 4.412 4.350 0.001 0.000 0.282 283 E C -1.189 175.496 176.600 0.142 0.000 0.992 283 E CA -0.547 55.912 56.400 0.099 0.000 0.803 283 E CB 0.719 30.452 29.700 0.054 0.000 1.090 283 E HN -0.081 nan 8.360 nan 0.000 0.396 284 F N 3.512 123.486 119.950 0.040 0.000 2.443 284 F HA 0.396 4.923 4.527 0.001 0.000 0.353 284 F C 1.169 177.003 175.800 0.056 0.000 1.101 284 F CA 1.222 59.257 58.000 0.058 0.000 1.226 284 F CB 0.953 39.968 39.000 0.025 0.000 1.140 284 F HN 0.689 nan 8.300 nan 0.000 0.557 285 G N 3.321 111.915 108.800 -0.343 0.000 2.213 285 G HA2 -0.289 3.671 3.960 0.001 0.000 0.226 285 G HA3 -0.289 3.671 3.960 0.001 0.000 0.226 285 G C 0.816 175.687 174.900 -0.049 0.000 0.992 285 G CA 0.423 45.459 45.100 -0.107 0.000 0.632 285 G HN 1.446 nan 8.290 nan 0.000 0.511 286 V N -2.179 117.692 119.914 -0.071 0.000 2.626 286 V HA 0.233 4.353 4.120 0.001 0.000 0.252 286 V C 1.358 177.275 176.094 -0.295 0.000 1.067 286 V CA 1.320 63.514 62.300 -0.177 0.000 1.081 286 V CB -0.806 30.877 31.823 -0.233 0.000 0.686 286 V HN 0.464 nan 8.190 nan 0.000 0.468 287 Y N 1.109 121.367 120.300 -0.070 0.000 2.334 287 Y HA 0.526 5.077 4.550 0.001 0.000 0.328 287 Y C -1.236 174.640 175.900 -0.040 0.000 1.130 287 Y CA -2.431 55.649 58.100 -0.033 0.000 1.163 287 Y CB 1.084 39.542 38.460 -0.003 0.000 1.207 287 Y HN -0.063 nan 8.280 nan 0.000 0.471 288 P HA -0.089 nan 4.420 nan 0.000 0.229 288 P C 0.385 177.744 177.300 0.099 0.000 1.160 288 P CA 1.100 64.252 63.100 0.087 0.000 0.777 288 P CB 0.439 32.180 31.700 0.069 0.000 0.814 289 E N 0.208 120.489 120.200 0.135 0.000 2.265 289 E HA -0.150 4.200 4.350 0.001 0.000 0.196 289 E C 1.595 178.278 176.600 0.138 0.000 0.996 289 E CA 0.959 57.440 56.400 0.134 0.000 0.832 289 E CB -0.823 28.989 29.700 0.187 0.000 0.756 289 E HN 0.258 nan 8.360 nan 0.000 0.491 290 D N 0.233 120.658 120.400 0.042 0.000 2.097 290 D HA -0.170 4.470 4.640 0.001 0.000 0.195 290 D C 1.798 178.114 176.300 0.026 0.000 0.989 290 D CA 1.188 55.094 54.000 -0.155 0.000 0.827 290 D CB -0.026 40.386 40.800 -0.646 0.000 0.966 290 D HN 0.305 nan 8.370 nan 0.000 0.456 291 E N -0.084 120.187 120.200 0.118 0.000 2.166 291 E HA -0.067 4.283 4.350 0.001 0.000 0.192 291 E C 1.988 178.751 176.600 0.271 0.000 0.967 291 E CA 0.589 57.192 56.400 0.340 0.000 0.840 291 E CB 0.221 30.133 29.700 0.353 0.000 0.795 291 E HN 0.179 nan 8.360 nan 0.000 0.470 292 S N 0.482 116.285 115.700 0.172 0.000 2.368 292 S HA -0.149 4.321 4.470 0.001 0.000 0.224 292 S C 1.607 176.277 174.600 0.116 0.000 1.029 292 S CA 1.475 59.749 58.200 0.124 0.000 0.988 292 S CB -0.612 62.637 63.200 0.082 0.000 0.838 292 S HN 0.268 nan 8.310 nan 0.000 0.462 293 N N 1.297 120.076 118.700 0.131 0.000 2.309 293 N HA 0.106 4.846 4.740 0.001 0.000 0.182 293 N C 1.694 177.330 175.510 0.210 0.000 1.018 293 N CA 1.235 54.341 53.050 0.093 0.000 0.876 293 N CB -0.318 38.211 38.487 0.071 0.000 0.972 293 N HN 0.391 nan 8.380 nan 0.000 0.434 294 L N 0.477 121.865 121.223 0.274 0.000 2.007 294 L HA -0.039 4.302 4.340 0.001 0.000 0.205 294 L C 2.344 179.257 176.870 0.071 0.000 1.073 294 L CA 0.980 55.992 54.840 0.286 0.000 0.744 294 L CB -0.366 42.001 42.059 0.514 0.000 0.898 294 L HN 0.103 nan 8.230 nan 0.000 0.435 295 R N 0.271 120.806 120.500 0.058 0.000 2.105 295 R HA -0.162 4.179 4.340 0.001 0.000 0.239 295 R C 2.395 178.660 176.300 -0.059 0.000 1.135 295 R CA 1.251 57.318 56.100 -0.056 0.000 0.967 295 R CB -0.591 29.722 30.300 0.022 0.000 0.861 295 R HN 0.384 nan 8.270 nan 0.000 0.442 296 A N 1.392 124.210 122.820 -0.003 0.000 1.869 296 A HA -0.260 4.061 4.320 0.001 0.000 0.218 296 A C 1.986 179.540 177.584 -0.051 0.000 1.203 296 A CA 1.713 53.740 52.037 -0.017 0.000 0.638 296 A CB -0.834 18.182 19.000 0.028 0.000 0.831 296 A HN 0.402 nan 8.150 nan 0.000 0.450 297 F N 0.463 120.265 119.950 -0.245 0.000 2.075 297 F HA -0.142 4.385 4.527 0.001 0.000 0.297 297 F C 2.017 177.733 175.800 -0.140 0.000 1.113 297 F CA 1.928 59.741 58.000 -0.311 0.000 1.218 297 F CB -0.369 37.980 39.000 -1.086 0.000 0.984 297 F HN 0.159 nan 8.300 nan 0.000 0.472 298 L N 0.668 121.787 121.223 -0.173 0.000 1.989 298 L HA -0.261 4.079 4.340 0.001 0.000 0.211 298 L C 2.686 179.360 176.870 -0.327 0.000 1.071 298 L CA 2.132 56.794 54.840 -0.296 0.000 0.749 298 L CB -1.295 40.549 42.059 -0.357 0.000 0.890 298 L HN 0.345 nan 8.230 nan 0.000 0.431 299 E N 0.275 120.319 120.200 -0.261 0.000 2.130 299 E HA -0.323 4.027 4.350 0.001 0.000 0.196 299 E C 1.908 178.325 176.600 -0.305 0.000 0.998 299 E CA 1.814 58.074 56.400 -0.233 0.000 0.806 299 E CB -0.245 29.352 29.700 -0.170 0.000 0.738 299 E HN 0.464 nan 8.360 nan 0.000 0.459 300 E N 0.086 120.034 120.200 -0.419 0.000 2.060 300 E HA -0.081 4.270 4.350 0.001 0.000 0.189 300 E C 1.213 177.339 176.600 -0.791 0.000 0.974 300 E CA 1.205 57.209 56.400 -0.659 0.000 0.808 300 E CB -0.084 29.061 29.700 -0.926 0.000 0.768 300 E HN 0.499 nan 8.360 nan 0.000 0.453 301 Y N -1.325 118.637 120.300 -0.564 0.000 2.581 301 Y HA 0.406 4.956 4.550 0.001 0.000 0.271 301 Y C 0.633 176.282 175.900 -0.420 0.000 1.100 301 Y CA 0.098 57.846 58.100 -0.586 0.000 1.281 301 Y CB 0.670 38.589 38.460 -0.902 0.000 1.237 301 Y HN -0.113 nan 8.280 nan 0.000 0.514 302 M N 2.117 121.547 119.600 -0.285 0.000 2.389 302 M HA 0.266 4.746 4.480 0.001 0.000 0.206 302 M C -2.285 173.909 176.300 -0.177 0.000 0.976 302 M CA -1.292 53.939 55.300 -0.115 0.000 0.648 302 M CB 1.538 34.077 32.600 -0.102 0.000 1.474 302 M HN -0.159 nan 8.290 nan 0.000 0.398 303 P HA -0.031 nan 4.420 nan 0.000 0.223 303 P C 1.174 178.416 177.300 -0.097 0.000 1.151 303 P CA 1.156 64.171 63.100 -0.141 0.000 0.787 303 P CB 0.225 31.848 31.700 -0.129 0.000 0.788 304 G N -0.212 108.600 108.800 0.021 0.000 2.985 304 G HA2 0.162 4.122 3.960 0.001 0.000 0.209 304 G HA3 0.162 4.122 3.960 0.001 0.000 0.209 304 G C 1.300 176.138 174.900 -0.102 0.000 1.165 304 G CA 0.483 45.642 45.100 0.098 0.000 0.776 304 G HN 0.347 nan 8.290 nan 0.000 0.541 305 A N -0.017 122.462 122.820 -0.569 0.000 2.387 305 A HA 0.271 4.591 4.320 0.001 0.000 0.234 305 A C 1.113 178.451 177.584 -0.409 0.000 1.253 305 A CA -0.309 51.256 52.037 -0.787 0.000 0.894 305 A CB -0.266 17.931 19.000 -1.337 0.000 0.963 305 A HN 0.351 nan 8.150 nan 0.000 0.508 306 N N 0.585 119.108 118.700 -0.296 0.000 2.758 306 N HA 0.247 4.988 4.740 0.001 0.000 0.293 306 N C 0.687 176.148 175.510 -0.081 0.000 1.273 306 N CA -0.067 52.828 53.050 -0.258 0.000 1.022 306 N CB 0.006 38.365 38.487 -0.214 0.000 1.334 306 N HN 0.406 nan 8.380 nan 0.000 0.519 307 G N -0.176 108.634 108.800 0.016 0.000 2.510 307 G HA2 0.073 4.033 3.960 0.001 0.000 0.280 307 G HA3 0.073 4.033 3.960 0.001 0.000 0.280 307 G C -0.238 174.782 174.900 0.200 0.000 1.386 307 G CA -0.464 44.693 45.100 0.094 0.000 1.047 307 G HN 0.348 nan 8.290 nan 0.000 0.527 308 E N -0.663 119.617 120.200 0.132 0.000 3.056 308 E HA -0.142 4.208 4.350 0.001 0.000 0.264 308 E C -0.252 176.417 176.600 0.114 0.000 0.899 308 E CA 0.100 56.565 56.400 0.108 0.000 0.966 308 E CB 0.436 30.169 29.700 0.055 0.000 0.913 308 E HN 0.227 nan 8.360 nan 0.000 0.522 309 L N 5.356 126.610 121.223 0.051 0.000 2.485 309 L HA -0.011 4.330 4.340 0.001 0.000 0.279 309 L C 1.029 177.786 176.870 -0.188 0.000 1.124 309 L CA 0.663 55.392 54.840 -0.185 0.000 0.888 309 L CB 0.329 42.289 42.059 -0.164 0.000 1.217 309 L HN 0.396 nan 8.230 nan 0.000 0.464 310 K N 3.927 124.195 120.400 -0.221 0.000 2.167 310 K HA 0.133 4.453 4.320 0.001 0.000 0.203 310 K C 0.437 176.859 176.600 -0.296 0.000 1.052 310 K CA 0.619 56.797 56.287 -0.181 0.000 0.956 310 K CB 0.237 32.677 32.500 -0.100 0.000 0.735 310 K HN 0.554 nan 8.250 nan 0.000 0.451 311 R N -1.142 119.075 120.500 -0.473 0.000 2.739 311 R HA 0.256 4.597 4.340 0.001 0.000 0.266 311 R C -1.678 174.098 176.300 -0.873 0.000 1.044 311 R CA -0.403 55.304 56.100 -0.655 0.000 0.885 311 R CB 1.741 31.487 30.300 -0.923 0.000 1.260 311 R HN 0.239 nan 8.270 nan 0.000 0.477 312 G N 0.303 108.587 108.800 -0.860 0.000 2.642 312 G HA2 0.797 4.758 3.960 0.001 0.000 0.293 312 G HA3 0.797 4.758 3.960 0.001 0.000 0.293 312 G C -1.729 172.990 174.900 -0.301 0.000 1.341 312 G CA -0.247 44.280 45.100 -0.956 0.000 0.916 312 G HN 0.614 nan 8.290 nan 0.000 0.474 313 A N -0.555 122.318 122.820 0.088 0.000 2.454 313 A HA 0.824 5.144 4.320 0.001 0.000 0.302 313 A C -1.248 176.504 177.584 0.280 0.000 1.079 313 A CA -0.613 51.543 52.037 0.199 0.000 0.731 313 A CB 2.137 21.268 19.000 0.217 0.000 1.299 313 A HN 1.265 nan 8.150 nan 0.000 0.413 314 V N 0.766 120.836 119.914 0.259 0.000 2.483 314 V HA 0.598 4.718 4.120 0.001 0.000 0.297 314 V C -0.187 176.008 176.094 0.168 0.000 1.027 314 V CA -0.465 61.949 62.300 0.190 0.000 0.855 314 V CB 0.797 32.724 31.823 0.173 0.000 0.995 314 V HN 1.330 nan 8.190 nan 0.000 0.424 315 C N 5.980 125.293 119.300 0.021 0.000 3.318 315 C HA 0.870 5.330 4.460 0.001 0.000 0.329 315 C C -1.090 173.883 174.990 -0.028 0.000 1.449 315 C CA -0.612 58.390 59.018 -0.026 0.000 1.397 315 C CB 2.077 29.621 27.740 -0.327 0.000 1.810 315 C HN 0.882 nan 8.230 nan 0.000 0.449 316 M N 2.782 122.398 119.600 0.026 0.000 2.327 316 M HA 0.465 4.945 4.480 0.001 0.000 0.298 316 M C -1.627 174.799 176.300 0.210 0.000 1.065 316 M CA -0.326 54.991 55.300 0.028 0.000 0.916 316 M CB 1.916 34.520 32.600 0.007 0.000 1.630 316 M HN 0.628 nan 8.290 nan 0.000 0.442 317 Y N 0.701 121.021 120.300 0.034 0.000 2.335 317 Y HA 0.495 5.046 4.550 0.001 0.000 0.323 317 Y C 0.515 176.480 175.900 0.108 0.000 1.224 317 Y CA -1.267 56.870 58.100 0.061 0.000 1.241 317 Y CB 1.161 39.617 38.460 -0.008 0.000 1.235 317 Y HN 0.465 nan 8.280 nan 0.000 0.492 318 T N 3.915 118.642 114.554 0.289 0.000 2.934 318 T HA 0.321 4.671 4.350 0.001 0.000 0.328 318 T C -0.338 174.477 174.700 0.192 0.000 1.068 318 T CA -1.002 61.224 62.100 0.211 0.000 1.018 318 T CB 0.226 69.184 68.868 0.150 0.000 1.009 318 T HN 0.299 nan 8.240 nan 0.000 0.471 319 K N 2.657 123.202 120.400 0.241 0.000 2.174 319 K HA 0.495 4.815 4.320 0.001 0.000 0.275 319 K C 0.902 177.578 176.600 0.127 0.000 1.015 319 K CA -0.651 55.743 56.287 0.177 0.000 0.933 319 K CB 1.038 33.653 32.500 0.193 0.000 1.025 319 K HN 0.633 nan 8.250 nan 0.000 0.463 320 T N -0.940 113.669 114.554 0.093 0.000 2.824 320 T HA 0.219 4.569 4.350 0.001 0.000 0.277 320 T C 1.634 176.370 174.700 0.060 0.000 0.975 320 T CA -0.819 61.322 62.100 0.069 0.000 0.966 320 T CB 0.555 69.465 68.868 0.071 0.000 1.054 320 T HN 0.436 nan 8.240 nan 0.000 0.533 321 L N 0.625 121.876 121.223 0.047 0.000 2.083 321 L HA -0.046 4.295 4.340 0.001 0.000 0.209 321 L C 2.089 178.970 176.870 0.019 0.000 1.083 321 L CA 1.706 56.567 54.840 0.036 0.000 0.752 321 L CB -0.584 41.494 42.059 0.032 0.000 0.899 321 L HN 0.818 nan 8.230 nan 0.000 0.433 322 D N -1.452 118.962 120.400 0.024 0.000 2.340 322 D HA -0.068 4.572 4.640 0.001 0.000 0.217 322 D C 0.546 176.738 176.300 -0.180 0.000 1.081 322 D CA -0.076 53.914 54.000 -0.017 0.000 0.842 322 D CB -0.105 40.756 40.800 0.103 0.000 0.934 322 D HN 0.290 nan 8.370 nan 0.000 0.511 323 E N -0.581 119.573 120.200 -0.077 0.000 3.065 323 E HA -0.223 4.128 4.350 0.001 0.000 0.277 323 E C -0.337 176.270 176.600 0.013 0.000 1.008 323 E CA 0.752 57.128 56.400 -0.040 0.000 0.864 323 E CB -1.242 28.396 29.700 -0.104 0.000 1.439 323 E HN 0.594 nan 8.360 nan 0.000 0.445 324 H N -0.682 118.515 119.070 0.212 0.000 2.483 324 H HA 0.294 4.851 4.556 0.001 0.000 0.338 324 H C 0.729 176.183 175.328 0.210 0.000 1.152 324 H CA -0.414 55.762 56.048 0.214 0.000 1.264 324 H CB 0.422 30.275 29.762 0.152 0.000 1.510 324 H HN -0.143 nan 8.280 nan 0.000 0.530 325 F N 0.552 120.658 119.950 0.260 0.000 2.440 325 F HA 0.186 4.713 4.527 0.001 0.000 0.323 325 F C 1.123 176.818 175.800 -0.174 0.000 1.192 325 F CA -0.617 57.178 58.000 -0.342 0.000 1.252 325 F CB 0.044 38.454 39.000 -0.983 0.000 1.214 325 F HN 0.236 nan 8.300 nan 0.000 0.578 326 I N 3.099 123.563 120.570 -0.175 0.000 2.330 326 I HA 0.355 4.526 4.170 0.001 0.000 0.289 326 I C -0.731 175.311 176.117 -0.124 0.000 1.001 326 I CA -0.108 61.141 61.300 -0.085 0.000 1.193 326 I CB 0.651 38.599 38.000 -0.087 0.000 1.345 326 I HN 0.311 nan 8.210 nan 0.000 0.461 327 I N 5.818 126.398 120.570 0.017 0.000 2.540 327 I HA 0.414 4.584 4.170 0.001 0.000 0.280 327 I C -1.174 174.987 176.117 0.074 0.000 1.083 327 I CA -0.185 61.135 61.300 0.034 0.000 1.080 327 I CB 1.400 39.413 38.000 0.023 0.000 1.205 327 I HN 0.470 nan 8.210 nan 0.000 0.459 328 D N 4.590 125.017 120.400 0.044 0.000 2.653 328 D HA 0.428 5.068 4.640 0.001 0.000 0.258 328 D C -0.757 175.565 176.300 0.036 0.000 1.252 328 D CA -0.439 53.584 54.000 0.039 0.000 0.777 328 D CB 2.374 43.188 40.800 0.022 0.000 1.339 328 D HN 0.201 nan 8.370 nan 0.000 0.422 329 L N 1.883 123.130 121.223 0.040 0.000 2.506 329 L HA 0.059 4.399 4.340 0.001 0.000 0.281 329 L C 1.125 178.042 176.870 0.078 0.000 1.228 329 L CA 0.011 54.889 54.840 0.062 0.000 0.850 329 L CB 0.190 42.283 42.059 0.057 0.000 1.110 329 L HN 0.392 nan 8.230 nan 0.000 0.496 330 H N 5.522 124.600 119.070 0.014 0.000 3.004 330 H HA 0.021 4.577 4.556 0.001 0.000 0.316 330 H C -1.641 173.671 175.328 -0.026 0.000 1.014 330 H CA -1.401 54.651 56.048 0.007 0.000 1.454 330 H CB 1.397 31.195 29.762 0.061 0.000 1.472 330 H HN 0.364 nan 8.280 nan 0.000 0.571 331 P HA -0.141 nan 4.420 nan 0.000 0.219 331 P C 0.249 177.556 177.300 0.011 0.000 1.146 331 P CA 1.390 64.461 63.100 -0.048 0.000 0.808 331 P CB 0.328 31.955 31.700 -0.121 0.000 0.779 332 E N -1.877 118.384 120.200 0.103 0.000 2.481 332 E HA 0.063 4.413 4.350 0.001 0.000 0.198 332 E C -0.011 176.316 176.600 -0.456 0.000 1.027 332 E CA 0.010 56.303 56.400 -0.179 0.000 0.900 332 E CB 0.071 29.591 29.700 -0.300 0.000 0.993 332 E HN 0.455 nan 8.360 nan 0.000 0.482 333 H N -0.434 118.717 119.070 0.135 0.000 3.181 333 H HA 0.078 4.634 4.556 0.001 0.000 0.331 333 H C 0.355 175.701 175.328 0.031 0.000 0.988 333 H CA -0.435 55.605 56.048 -0.013 0.000 1.449 333 H CB 1.600 31.246 29.762 -0.193 0.000 1.749 333 H HN 0.036 nan 8.280 nan 0.000 0.501 334 S N 1.848 117.624 115.700 0.126 0.000 2.515 334 S HA -0.148 4.322 4.470 0.001 0.000 0.231 334 S C 1.073 175.715 174.600 0.070 0.000 0.987 334 S CA 0.908 59.157 58.200 0.083 0.000 0.936 334 S CB -0.072 63.160 63.200 0.053 0.000 0.766 334 S HN 0.645 nan 8.310 nan 0.000 0.528 335 N N 0.819 119.560 118.700 0.070 0.000 2.230 335 N HA 0.132 4.873 4.740 0.001 0.000 0.202 335 N C -0.325 175.195 175.510 0.017 0.000 1.119 335 N CA -0.156 52.914 53.050 0.033 0.000 0.851 335 N CB 0.148 38.647 38.487 0.019 0.000 0.990 335 N HN 0.329 nan 8.380 nan 0.000 0.497 336 V N 0.744 120.681 119.914 0.037 0.000 2.604 336 V HA 0.504 4.624 4.120 0.001 0.000 0.305 336 V C -0.394 175.739 176.094 0.064 0.000 1.043 336 V CA -0.914 61.400 62.300 0.023 0.000 0.888 336 V CB 2.169 33.986 31.823 -0.010 0.000 0.995 336 V HN -0.096 nan 8.190 nan 0.000 0.429 337 V N 5.147 125.084 119.914 0.039 0.000 2.680 337 V HA 0.595 4.715 4.120 0.001 0.000 0.309 337 V C -0.758 175.358 176.094 0.037 0.000 1.052 337 V CA -0.615 61.709 62.300 0.041 0.000 0.908 337 V CB 2.105 33.942 31.823 0.024 0.000 1.001 337 V HN 0.586 nan 8.190 nan 0.000 0.431 338 I N 3.116 123.709 120.570 0.038 0.000 2.465 338 I HA 0.733 4.903 4.170 0.001 0.000 0.291 338 I C 0.137 176.276 176.117 0.037 0.000 1.014 338 I CA -0.832 60.486 61.300 0.030 0.000 1.093 338 I CB 1.663 39.669 38.000 0.010 0.000 1.267 338 I HN 0.742 nan 8.210 nan 0.000 0.431 339 A N 5.152 128.014 122.820 0.070 0.000 2.363 339 A HA 0.931 5.251 4.320 0.001 0.000 0.296 339 A C -0.368 177.324 177.584 0.180 0.000 1.237 339 A CA -0.295 51.830 52.037 0.146 0.000 0.773 339 A CB 0.957 20.079 19.000 0.203 0.000 1.153 339 A HN 0.924 nan 8.150 nan 0.000 0.473 340 A N 0.988 123.752 122.820 -0.094 0.000 2.588 340 A HA 0.834 5.154 4.320 0.001 0.000 0.290 340 A C 0.657 178.005 177.584 -0.393 0.000 1.136 340 A CA -0.072 51.910 52.037 -0.092 0.000 0.681 340 A CB 0.327 19.318 19.000 -0.016 0.000 1.282 340 A HN 2.558 nan 8.150 nan 0.000 0.421 341 G N -0.995 107.720 108.800 -0.142 0.000 2.371 341 G HA2 -0.215 3.745 3.960 0.001 0.000 0.299 341 G HA3 -0.215 3.745 3.960 0.001 0.000 0.299 341 G C 0.137 174.912 174.900 -0.208 0.000 1.014 341 G CA 0.765 45.801 45.100 -0.106 0.000 1.097 341 G HN 0.937 nan 8.290 nan 0.000 0.512 342 F N 0.676 120.593 119.950 -0.055 0.000 2.802 342 F HA 0.177 4.704 4.527 0.001 0.000 0.300 342 F C 1.995 177.763 175.800 -0.054 0.000 1.168 342 F CA 0.902 58.734 58.000 -0.280 0.000 1.433 342 F CB 0.246 38.916 39.000 -0.550 0.000 1.115 342 F HN 0.395 nan 8.300 nan 0.000 0.582 343 S N 0.147 115.934 115.700 0.145 0.000 3.581 343 S HA -0.180 4.290 4.470 0.001 0.000 0.354 343 S C 1.461 176.050 174.600 -0.018 0.000 1.059 343 S CA 0.552 58.838 58.200 0.144 0.000 1.060 343 S CB -1.925 61.433 63.200 0.264 0.000 0.908 343 S HN 1.043 nan 8.310 nan 0.000 0.475 344 G N 0.650 109.258 108.800 -0.321 0.000 2.155 344 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 344 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 344 G C -0.098 174.626 174.900 -0.293 0.000 0.983 344 G CA 1.187 45.662 45.100 -1.041 0.000 0.676 344 G HN 1.668 nan 8.290 nan 0.000 0.528 345 H N -4.188 114.868 119.070 -0.022 0.000 2.985 345 H HA 0.518 5.074 4.556 0.001 0.000 0.246 345 H C 1.558 177.131 175.328 0.408 0.000 1.181 345 H CA 0.493 56.650 56.048 0.181 0.000 0.972 345 H CB 0.218 30.134 29.762 0.256 0.000 2.016 345 H HN 0.297 nan 8.280 nan 0.000 0.672 346 G N -0.152 108.663 108.800 0.024 0.000 2.887 346 G HA2 -0.098 3.863 3.960 0.001 0.000 0.211 346 G HA3 -0.098 3.863 3.960 0.001 0.000 0.211 346 G C 0.912 175.744 174.900 -0.113 0.000 1.152 346 G CA -0.021 44.982 45.100 -0.161 0.000 0.769 346 G HN 0.404 nan 8.290 nan 0.000 0.541 347 F N 2.506 122.387 119.950 -0.115 0.000 2.259 347 F HA 0.020 4.548 4.527 0.001 0.000 0.298 347 F C 2.748 178.542 175.800 -0.009 0.000 1.088 347 F CA 1.598 59.541 58.000 -0.095 0.000 1.358 347 F CB 0.221 39.164 39.000 -0.095 0.000 1.040 347 F HN 0.199 nan 8.300 nan 0.000 0.505 348 K N -0.840 119.581 120.400 0.036 0.000 2.209 348 K HA -0.185 4.136 4.320 0.001 0.000 0.204 348 K C 1.342 177.887 176.600 -0.092 0.000 1.048 348 K CA 1.800 58.052 56.287 -0.058 0.000 0.940 348 K CB -0.867 31.415 32.500 -0.363 0.000 0.729 348 K HN 0.282 nan 8.250 nan 0.000 0.451 349 F N 2.082 122.025 119.950 -0.011 0.000 2.776 349 F HA 0.089 4.616 4.527 0.001 0.000 0.300 349 F C 2.347 177.966 175.800 -0.303 0.000 1.116 349 F CA 0.429 58.354 58.000 -0.126 0.000 1.375 349 F CB 0.172 39.132 39.000 -0.068 0.000 1.109 349 F HN 0.141 nan 8.300 nan 0.000 0.585 350 S N -0.419 115.135 115.700 -0.245 0.000 2.442 350 S HA -0.200 4.270 4.470 0.001 0.000 0.236 350 S C 2.121 176.461 174.600 -0.433 0.000 1.007 350 S CA 1.313 59.258 58.200 -0.425 0.000 0.965 350 S CB -0.948 61.856 63.200 -0.660 0.000 0.773 350 S HN 0.399 nan 8.310 nan 0.000 0.504 351 S N 1.682 116.964 115.700 -0.697 0.000 2.371 351 S HA 0.131 4.601 4.470 0.001 0.000 0.224 351 S C 2.099 176.408 174.600 -0.485 0.000 1.029 351 S CA 0.700 58.404 58.200 -0.827 0.000 0.978 351 S CB -1.425 60.789 63.200 -1.644 0.000 0.833 351 S HN 0.634 nan 8.310 nan 0.000 0.466 352 G N 1.465 110.020 108.800 -0.408 0.000 2.408 352 G HA2 -0.058 3.902 3.960 0.001 0.000 0.217 352 G HA3 -0.058 3.902 3.960 0.001 0.000 0.217 352 G C 1.417 176.187 174.900 -0.216 0.000 1.150 352 G CA 0.852 45.788 45.100 -0.273 0.000 0.776 352 G HN 0.452 nan 8.290 nan 0.000 0.542 353 V N 1.557 121.342 119.914 -0.215 0.000 2.358 353 V HA -0.053 4.067 4.120 0.001 0.000 0.246 353 V C 3.118 179.106 176.094 -0.177 0.000 1.047 353 V CA 1.920 64.110 62.300 -0.183 0.000 1.035 353 V CB -0.964 30.713 31.823 -0.242 0.000 0.658 353 V HN 0.421 nan 8.190 nan 0.000 0.452 354 G N -0.589 108.067 108.800 -0.240 0.000 2.422 354 G HA2 -0.290 3.670 3.960 0.001 0.000 0.218 354 G HA3 -0.290 3.670 3.960 0.001 0.000 0.218 354 G C 1.511 176.322 174.900 -0.149 0.000 1.146 354 G CA 0.979 45.945 45.100 -0.223 0.000 0.769 354 G HN 0.593 nan 8.290 nan 0.000 0.547 355 E N 0.046 120.168 120.200 -0.130 0.000 2.031 355 E HA -0.117 4.234 4.350 0.001 0.000 0.193 355 E C 2.653 179.249 176.600 -0.007 0.000 0.994 355 E CA 1.259 57.626 56.400 -0.056 0.000 0.800 355 E CB -0.178 29.513 29.700 -0.016 0.000 0.752 355 E HN 0.183 nan 8.360 nan 0.000 0.447 356 V N 1.613 121.534 119.914 0.011 0.000 2.250 356 V HA -0.336 3.784 4.120 0.001 0.000 0.250 356 V C 2.537 178.639 176.094 0.013 0.000 1.060 356 V CA 2.048 64.377 62.300 0.049 0.000 1.030 356 V CB -0.613 31.233 31.823 0.038 0.000 0.643 356 V HN 0.377 nan 8.190 nan 0.000 0.445 357 L N 0.157 121.368 121.223 -0.021 0.000 2.083 357 L HA -0.162 4.178 4.340 0.001 0.000 0.209 357 L C 2.746 179.599 176.870 -0.029 0.000 1.083 357 L CA 1.824 56.650 54.840 -0.023 0.000 0.752 357 L CB -0.776 41.257 42.059 -0.042 0.000 0.899 357 L HN 0.503 nan 8.230 nan 0.000 0.433 358 S N -0.254 115.419 115.700 -0.045 0.000 2.356 358 S HA -0.255 4.215 4.470 0.001 0.000 0.223 358 S C 1.960 176.542 174.600 -0.029 0.000 1.032 358 S CA 1.514 59.685 58.200 -0.049 0.000 1.005 358 S CB -0.142 63.015 63.200 -0.072 0.000 0.867 358 S HN 0.452 nan 8.310 nan 0.000 0.449 359 Q N 0.512 120.301 119.800 -0.018 0.000 2.020 359 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 359 Q C 2.423 178.421 176.000 -0.003 0.000 0.982 359 Q CA 1.846 57.642 55.803 -0.011 0.000 0.838 359 Q CB -0.474 28.263 28.738 -0.002 0.000 0.899 359 Q HN 0.529 nan 8.270 nan 0.000 0.423 360 L N 0.248 121.475 121.223 0.006 0.000 1.997 360 L HA -0.306 4.034 4.340 0.001 0.000 0.216 360 L C 2.540 179.415 176.870 0.008 0.000 1.074 360 L CA 1.401 56.248 54.840 0.012 0.000 0.763 360 L CB -0.698 41.373 42.059 0.020 0.000 0.890 360 L HN 0.286 nan 8.230 nan 0.000 0.434 361 A N -0.280 122.541 122.820 0.001 0.000 1.873 361 A HA -0.133 4.187 4.320 0.001 0.000 0.215 361 A C 2.183 179.767 177.584 -0.000 0.000 1.186 361 A CA 1.415 53.452 52.037 -0.000 0.000 0.616 361 A CB -0.634 18.360 19.000 -0.010 0.000 0.823 361 A HN 0.391 nan 8.150 nan 0.000 0.442 362 L N -0.689 120.530 121.223 -0.007 0.000 2.179 362 L HA -0.049 4.292 4.340 0.001 0.000 0.208 362 L C 2.372 179.240 176.870 -0.002 0.000 1.096 362 L CA 1.682 56.519 54.840 -0.006 0.000 0.779 362 L CB -0.289 41.761 42.059 -0.015 0.000 0.922 362 L HN 0.658 nan 8.230 nan 0.000 0.443 363 T N -5.549 109.003 114.554 -0.003 0.000 3.058 363 T HA 0.276 4.626 4.350 0.001 0.000 0.278 363 T C 1.408 176.109 174.700 0.002 0.000 0.974 363 T CA 0.445 62.543 62.100 -0.003 0.000 0.893 363 T CB 0.968 69.830 68.868 -0.009 0.000 1.138 363 T HN 0.337 nan 8.240 nan 0.000 0.529 364 G N 1.650 110.455 108.800 0.007 0.000 2.196 364 G HA2 -0.293 3.667 3.960 0.001 0.000 0.268 364 G HA3 -0.293 3.667 3.960 0.001 0.000 0.268 364 G C -0.007 174.899 174.900 0.009 0.000 0.975 364 G CA 0.948 46.055 45.100 0.012 0.000 0.648 364 G HN 0.744 nan 8.290 nan 0.000 0.538 365 K N -1.043 119.359 120.400 0.003 0.000 2.433 365 K HA 0.740 5.061 4.320 0.001 0.000 0.252 365 K C -0.658 175.943 176.600 0.000 0.000 1.015 365 K CA -0.292 55.995 56.287 -0.000 0.000 0.860 365 K CB 2.164 34.659 32.500 -0.009 0.000 1.359 365 K HN 0.104 nan 8.250 nan 0.000 0.452 366 T N -0.475 114.079 114.554 0.001 0.000 2.906 366 T HA 0.089 4.439 4.350 0.001 0.000 0.295 366 T C 0.460 175.133 174.700 -0.046 0.000 1.061 366 T CA -0.624 61.477 62.100 0.000 0.000 1.000 366 T CB 1.392 70.297 68.868 0.061 0.000 1.103 366 T HN 0.766 nan 8.240 nan 0.000 0.486 367 E N 1.926 122.046 120.200 -0.133 0.000 2.274 367 E HA -0.065 4.285 4.350 0.001 0.000 0.194 367 E C -0.182 176.256 176.600 -0.270 0.000 0.996 367 E CA 0.744 57.010 56.400 -0.224 0.000 0.840 367 E CB -0.164 29.356 29.700 -0.300 0.000 0.772 367 E HN 0.744 nan 8.360 nan 0.000 0.491 368 H N 0.570 119.636 119.070 -0.006 0.000 2.508 368 H HA 0.148 4.705 4.556 0.001 0.000 0.358 368 H C -0.532 174.791 175.328 -0.009 0.000 1.212 368 H CA -0.434 55.613 56.048 -0.002 0.000 1.356 368 H CB 0.942 30.711 29.762 0.011 0.000 1.525 368 H HN -0.015 nan 8.280 nan 0.000 0.578 369 D N 2.216 122.688 120.400 0.121 0.000 2.352 369 D HA 0.032 4.672 4.640 0.001 0.000 0.245 369 D C 0.226 176.512 176.300 -0.024 0.000 1.224 369 D CA -0.183 53.825 54.000 0.014 0.000 0.879 369 D CB 0.100 40.883 40.800 -0.029 0.000 1.057 369 D HN 0.581 nan 8.370 nan 0.000 0.491 370 I N 1.021 121.582 120.570 -0.015 0.000 3.762 370 I HA 0.141 4.311 4.170 0.001 0.000 0.333 370 I C 1.493 177.507 176.117 -0.171 0.000 1.566 370 I CA -0.534 60.776 61.300 0.018 0.000 1.129 370 I CB 0.223 38.352 38.000 0.216 0.000 1.218 370 I HN 0.121 nan 8.210 nan 0.000 0.456 371 S N 2.896 118.445 115.700 -0.252 0.000 2.356 371 S HA -0.228 4.242 4.470 0.001 0.000 0.223 371 S C 1.987 176.381 174.600 -0.343 0.000 1.032 371 S CA 1.501 59.564 58.200 -0.229 0.000 1.005 371 S CB -0.872 62.215 63.200 -0.188 0.000 0.867 371 S HN 0.754 nan 8.310 nan 0.000 0.449 372 I N -2.220 117.985 120.570 -0.607 0.000 3.010 372 I HA 0.109 4.280 4.170 0.001 0.000 0.271 372 I C 1.001 176.703 176.117 -0.692 0.000 1.293 372 I CA 0.988 61.848 61.300 -0.733 0.000 1.452 372 I CB -0.606 36.825 38.000 -0.948 0.000 1.082 372 I HN 0.113 nan 8.210 nan 0.000 0.484 373 F N 1.000 120.826 119.950 -0.207 0.000 2.695 373 F HA 0.313 4.841 4.527 0.001 0.000 0.303 373 F C 1.612 177.360 175.800 -0.087 0.000 1.091 373 F CA -0.786 57.132 58.000 -0.136 0.000 1.300 373 F CB -0.851 38.082 39.000 -0.112 0.000 1.071 373 F HN 0.022 nan 8.300 nan 0.000 0.578 374 S N 1.249 116.955 115.700 0.010 0.000 2.558 374 S HA -0.017 4.454 4.470 0.001 0.000 0.288 374 S C 1.324 175.925 174.600 0.001 0.000 1.318 374 S CA -0.400 57.800 58.200 -0.001 0.000 1.056 374 S CB 0.391 63.567 63.200 -0.041 0.000 0.853 374 S HN 0.423 nan 8.310 nan 0.000 0.505 375 I N 3.812 124.377 120.570 -0.007 0.000 3.291 375 I HA -0.004 4.166 4.170 0.001 0.000 0.279 375 I C 1.331 177.425 176.117 -0.038 0.000 1.294 375 I CA 0.737 62.022 61.300 -0.026 0.000 1.428 375 I CB -0.248 37.722 38.000 -0.051 0.000 1.070 375 I HN 0.767 nan 8.210 nan 0.000 0.478 376 N N 0.688 119.367 118.700 -0.035 0.000 2.353 376 N HA -0.003 4.738 4.740 0.001 0.000 0.185 376 N C 0.279 175.770 175.510 -0.032 0.000 1.098 376 N CA -0.298 52.730 53.050 -0.037 0.000 0.872 376 N CB 0.145 38.610 38.487 -0.036 0.000 0.970 376 N HN 0.321 nan 8.380 nan 0.000 0.467 377 R N 1.712 122.193 120.500 -0.031 0.000 2.590 377 R HA 0.134 4.474 4.340 0.001 0.000 0.274 377 R C -2.073 174.217 176.300 -0.016 0.000 1.061 377 R CA -0.992 55.090 56.100 -0.030 0.000 1.081 377 R CB 0.180 30.456 30.300 -0.039 0.000 0.984 377 R HN -0.123 nan 8.270 nan 0.000 0.448 378 P HA -0.108 nan 4.420 nan 0.000 0.218 378 P C 0.983 178.286 177.300 0.005 0.000 1.149 378 P CA 1.771 64.867 63.100 -0.006 0.000 0.817 378 P CB 0.049 31.745 31.700 -0.007 0.000 0.785 379 A N -0.833 121.996 122.820 0.014 0.000 2.125 379 A HA -0.134 4.186 4.320 0.001 0.000 0.219 379 A C 1.967 179.571 177.584 0.033 0.000 1.156 379 A CA 0.933 52.987 52.037 0.030 0.000 0.671 379 A CB -1.395 17.636 19.000 0.053 0.000 0.794 379 A HN 0.085 nan 8.150 nan 0.000 0.459 380 L N -1.859 119.380 121.223 0.028 0.000 2.191 380 L HA 0.019 4.359 4.340 0.001 0.000 0.212 380 L C 0.654 177.533 176.870 0.016 0.000 1.103 380 L CA 1.522 56.377 54.840 0.025 0.000 0.769 380 L CB -0.743 41.324 42.059 0.014 0.000 0.908 380 L HN 0.455 nan 8.230 nan 0.000 0.438 381 K N 0.000 120.406 120.400 0.010 0.000 2.780 381 K HA 0.000 4.320 4.320 0.001 0.000 0.191 381 K CA 0.000 56.290 56.287 0.005 0.000 0.838 381 K CB 0.000 32.505 32.500 0.008 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543