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 2zbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.443 176.300 0.238 0.000 1.140 1 M CA 0.000 55.502 55.300 0.336 0.000 0.988 1 M CB 0.000 32.838 32.600 0.397 0.000 1.302 2 W N 0.709 122.194 121.300 0.308 0.000 2.647 2 W HA 0.822 5.480 4.660 -0.003 0.000 0.353 2 W C -0.778 175.940 176.519 0.331 0.000 1.080 2 W CA -0.627 56.903 57.345 0.309 0.000 1.208 2 W CB 1.676 31.336 29.460 0.334 0.000 1.396 2 W HN 0.588 nan 8.180 nan 0.000 0.573 3 V N 2.558 122.673 119.914 0.336 0.000 2.815 3 V HA 0.554 4.672 4.120 -0.003 0.000 0.314 3 V C -1.981 174.082 176.094 -0.052 0.000 1.064 3 V CA -1.023 61.203 62.300 -0.123 0.000 0.952 3 V CB 1.899 33.382 31.823 -0.568 0.000 1.020 3 V HN 0.392 nan 8.190 nan 0.000 0.439 4 Y N 5.799 125.810 120.300 -0.481 0.000 2.426 4 Y HA 0.595 5.143 4.550 -0.003 0.000 0.325 4 Y C 0.151 175.736 175.900 -0.525 0.000 0.989 4 Y CA -0.910 56.729 58.100 -0.769 0.000 1.284 4 Y CB 0.895 38.654 38.460 -1.168 0.000 1.104 4 Y HN 0.639 nan 8.280 nan 0.000 0.481 5 R N 5.666 125.746 120.500 -0.702 0.000 2.441 5 R HA 0.665 5.003 4.340 -0.003 0.000 0.284 5 R C -1.308 174.676 176.300 -0.527 0.000 1.070 5 R CA -0.520 55.237 56.100 -0.571 0.000 1.047 5 R CB 1.055 31.004 30.300 -0.584 0.000 1.016 5 R HN 0.627 nan 8.270 nan 0.000 0.477 6 L N 2.046 123.114 121.223 -0.259 0.000 2.455 6 L HA 0.394 4.732 4.340 -0.003 0.000 0.264 6 L C -0.570 176.254 176.870 -0.076 0.000 0.968 6 L CA -1.113 53.590 54.840 -0.228 0.000 0.827 6 L CB 2.255 44.179 42.059 -0.225 0.000 1.317 6 L HN 0.370 nan 8.230 nan 0.000 0.407 7 K N 1.399 121.755 120.400 -0.073 0.000 2.237 7 K HA 0.744 5.063 4.320 -0.003 0.000 0.270 7 K C -0.017 176.567 176.600 -0.026 0.000 1.015 7 K CA 0.783 57.053 56.287 -0.030 0.000 0.949 7 K CB 1.227 33.708 32.500 -0.032 0.000 0.976 7 K HN 0.777 nan 8.250 nan 0.000 0.472 8 G N 0.964 109.756 108.800 -0.014 0.000 2.459 8 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.685 8 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.685 8 G C -0.496 174.394 174.900 -0.016 0.000 1.303 8 G CA -0.514 44.576 45.100 -0.016 0.000 0.907 8 G HN 0.825 nan 8.290 nan 0.000 0.632 9 T N -0.814 113.730 114.554 -0.017 0.000 2.847 9 T HA 0.619 4.967 4.350 -0.003 0.000 0.279 9 T C 1.954 176.640 174.700 -0.024 0.000 0.984 9 T CA -0.032 62.056 62.100 -0.019 0.000 0.988 9 T CB 1.242 70.100 68.868 -0.017 0.000 1.040 9 T HN 0.729 nan 8.240 nan 0.000 0.528 10 L N -0.053 121.155 121.223 -0.026 0.000 2.056 10 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 10 L C 3.094 179.948 176.870 -0.028 0.000 1.078 10 L CA 1.646 56.467 54.840 -0.032 0.000 0.749 10 L CB -0.600 41.439 42.059 -0.034 0.000 0.901 10 L HN 0.897 nan 8.230 nan 0.000 0.433 11 E N 0.305 120.492 120.200 -0.022 0.000 2.070 11 E HA -0.301 4.047 4.350 -0.003 0.000 0.197 11 E C 2.179 178.770 176.600 -0.016 0.000 1.004 11 E CA 1.530 57.920 56.400 -0.016 0.000 0.805 11 E CB -0.035 29.657 29.700 -0.014 0.000 0.744 11 E HN 0.476 nan 8.360 nan 0.000 0.451 12 A N 0.370 123.180 122.820 -0.017 0.000 1.902 12 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 12 A C 1.945 179.517 177.584 -0.020 0.000 1.181 12 A CA 1.090 53.118 52.037 -0.015 0.000 0.623 12 A CB -0.358 18.633 19.000 -0.014 0.000 0.818 12 A HN 0.281 nan 8.150 nan 0.000 0.443 13 L N 0.374 121.577 121.223 -0.033 0.000 2.599 13 L HA 0.003 4.341 4.340 -0.003 0.000 0.230 13 L C 1.670 178.503 176.870 -0.062 0.000 1.141 13 L CA 1.110 55.918 54.840 -0.055 0.000 0.877 13 L CB -0.698 41.313 42.059 -0.079 0.000 1.009 13 L HN 0.424 nan 8.230 nan 0.000 0.447 14 D N 0.719 121.096 120.400 -0.038 0.000 2.170 14 D HA -0.218 4.420 4.640 -0.003 0.000 0.193 14 D C -0.527 175.760 176.300 -0.022 0.000 1.004 14 D CA 1.771 55.755 54.000 -0.026 0.000 0.860 14 D CB -0.643 40.152 40.800 -0.009 0.000 0.931 14 D HN 0.180 nan 8.370 nan 0.000 0.448 15 P HA -0.076 nan 4.420 nan 0.000 0.217 15 P C 1.556 178.858 177.300 0.003 0.000 1.148 15 P CA 1.357 64.461 63.100 0.007 0.000 0.828 15 P CB -0.260 31.452 31.700 0.020 0.000 0.783 16 I N -5.802 114.731 120.570 -0.062 0.000 3.956 16 I HA 0.094 4.262 4.170 -0.003 0.000 0.333 16 I C 1.500 177.448 176.117 -0.281 0.000 1.302 16 I CA 0.115 61.321 61.300 -0.158 0.000 1.122 16 I CB -0.531 37.249 38.000 -0.366 0.000 1.013 16 I HN -0.177 nan 8.210 nan 0.000 0.405 17 L N 1.560 122.667 121.223 -0.194 0.000 2.012 17 L HA -0.065 4.273 4.340 -0.003 0.000 0.210 17 L C -0.059 176.698 176.870 -0.188 0.000 1.073 17 L CA 1.822 56.509 54.840 -0.254 0.000 0.748 17 L CB -2.354 39.619 42.059 -0.144 0.000 0.891 17 L HN 0.246 nan 8.230 nan 0.000 0.431 18 P HA -0.167 nan 4.420 nan 0.000 0.216 18 P C 1.597 178.974 177.300 0.129 0.000 1.150 18 P CA 1.848 65.042 63.100 0.155 0.000 0.843 18 P CB -0.206 31.568 31.700 0.123 0.000 0.787 19 G N -0.423 108.423 108.800 0.078 0.000 2.418 19 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 19 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 19 G C 1.482 176.476 174.900 0.155 0.000 1.158 19 G CA 0.505 45.714 45.100 0.182 0.000 0.771 19 G HN 0.224 nan 8.290 nan 0.000 0.545 20 L N -0.728 120.459 121.223 -0.060 0.000 2.042 20 L HA -0.039 4.299 4.340 -0.003 0.000 0.210 20 L C 2.751 179.619 176.870 -0.003 0.000 1.076 20 L CA 1.048 55.868 54.840 -0.032 0.000 0.749 20 L CB -0.479 41.404 42.059 -0.294 0.000 0.893 20 L HN 0.200 nan 8.230 nan 0.000 0.432 21 F N 0.220 120.197 119.950 0.044 0.000 2.186 21 F HA -0.225 4.302 4.527 -0.001 0.000 0.299 21 F C 2.331 178.162 175.800 0.053 0.000 1.090 21 F CA 0.727 58.732 58.000 0.008 0.000 1.307 21 F CB -0.216 38.782 39.000 -0.003 0.000 1.019 21 F HN 0.151 nan 8.300 nan 0.000 0.489 22 D N -0.082 120.477 120.400 0.264 0.000 2.144 22 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 22 D C 2.360 178.783 176.300 0.205 0.000 0.984 22 D CA 1.306 55.423 54.000 0.196 0.000 0.834 22 D CB -0.955 39.944 40.800 0.165 0.000 0.955 22 D HN 0.281 nan 8.370 nan 0.000 0.465 23 G N -0.624 108.334 108.800 0.264 0.000 2.708 23 G HA2 0.157 4.116 3.960 -0.003 0.000 0.210 23 G HA3 0.157 4.116 3.960 -0.003 0.000 0.210 23 G C 1.142 176.296 174.900 0.424 0.000 1.141 23 G CA 0.688 45.989 45.100 0.336 0.000 0.788 23 G HN 0.506 nan 8.290 nan 0.000 0.531 24 G N -1.669 107.303 108.800 0.287 0.000 2.131 24 G HA2 0.171 4.129 3.960 -0.003 0.000 0.201 24 G HA3 0.171 4.129 3.960 -0.003 0.000 0.201 24 G C 0.370 175.243 174.900 -0.045 0.000 1.000 24 G CA 0.069 45.290 45.100 0.202 0.000 0.680 24 G HN 1.309 nan 8.290 nan 0.000 0.514 25 A N 0.081 122.705 122.820 -0.328 0.000 2.492 25 A HA 0.667 4.985 4.320 -0.003 0.000 0.254 25 A C 1.413 178.959 177.584 -0.063 0.000 1.091 25 A CA 0.338 51.923 52.037 -0.754 0.000 0.768 25 A CB 0.311 18.872 19.000 -0.732 0.000 1.028 25 A HN 0.281 nan 8.150 nan 0.000 0.498 26 R N 1.988 122.466 120.500 -0.037 0.000 2.282 26 R HA 0.164 4.502 4.340 -0.003 0.000 0.195 26 R C 0.809 177.205 176.300 0.159 0.000 0.909 26 R CA 0.932 57.091 56.100 0.098 0.000 1.039 26 R CB 0.420 30.780 30.300 0.100 0.000 1.015 26 R HN 0.778 nan 8.270 nan 0.000 0.513 27 G N 0.366 109.303 108.800 0.227 0.000 2.642 27 G HA2 0.620 4.579 3.960 -0.003 0.000 0.293 27 G HA3 0.620 4.579 3.960 -0.003 0.000 0.293 27 G C -1.900 173.268 174.900 0.446 0.000 1.341 27 G CA -0.303 44.967 45.100 0.283 0.000 0.916 27 G HN -0.002 nan 8.290 nan 0.000 0.474 28 L N -0.515 120.933 121.223 0.375 0.000 2.549 28 L HA 0.803 5.141 4.340 -0.003 0.000 0.259 28 L C -2.168 174.800 176.870 0.163 0.000 0.934 28 L CA -0.513 54.525 54.840 0.330 0.000 0.865 28 L CB 1.940 44.072 42.059 0.122 0.000 1.352 28 L HN 0.675 nan 8.230 nan 0.000 0.410 29 W N 2.450 123.892 121.300 0.236 0.000 3.217 29 W HA 0.526 5.185 4.660 -0.002 0.000 0.323 29 W C -0.774 175.726 176.519 -0.031 0.000 1.216 29 W CA -0.369 57.026 57.345 0.084 0.000 1.194 29 W CB 1.797 31.305 29.460 0.080 0.000 1.397 29 W HN 0.466 nan 8.180 nan 0.000 0.537 30 E N 2.853 123.135 120.200 0.138 0.000 2.109 30 E HA 0.374 4.722 4.350 -0.003 0.000 0.278 30 E C -0.434 176.129 176.600 -0.062 0.000 0.954 30 E CA -0.506 55.900 56.400 0.010 0.000 0.779 30 E CB 0.803 30.497 29.700 -0.011 0.000 1.093 30 E HN 0.294 nan 8.360 nan 0.000 0.401 31 R N 4.435 124.778 120.500 -0.263 0.000 2.415 31 R HA 0.103 4.441 4.340 -0.003 0.000 0.292 31 R C -1.012 175.126 176.300 -0.270 0.000 1.295 31 R CA -0.275 55.571 56.100 -0.423 0.000 1.137 31 R CB 0.551 30.196 30.300 -1.091 0.000 1.135 31 R HN 0.805 nan 8.270 nan 0.000 0.560 32 E N 1.322 121.432 120.200 -0.150 0.000 2.452 32 E HA -0.260 4.088 4.350 -0.003 0.000 0.155 32 E C 0.580 177.150 176.600 -0.049 0.000 1.746 32 E CA 0.881 57.230 56.400 -0.085 0.000 0.636 32 E CB -0.708 28.941 29.700 -0.086 0.000 1.069 32 E HN 1.123 nan 8.360 nan 0.000 0.335 33 G N 1.253 110.031 108.800 -0.036 0.000 2.189 33 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.267 33 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.267 33 G C 0.074 174.973 174.900 -0.002 0.000 0.975 33 G CA 0.949 46.039 45.100 -0.016 0.000 0.644 33 G HN 0.482 nan 8.290 nan 0.000 0.537 34 E N -1.348 118.850 120.200 -0.003 0.000 2.369 34 E HA 0.634 4.983 4.350 -0.003 0.000 0.270 34 E C -0.996 175.628 176.600 0.040 0.000 0.909 34 E CA -0.984 55.451 56.400 0.058 0.000 0.775 34 E CB 2.855 32.682 29.700 0.212 0.000 1.270 34 E HN 0.101 nan 8.360 nan 0.000 0.445 35 V N 1.916 121.905 119.914 0.124 0.000 2.444 35 V HA 0.292 4.410 4.120 -0.003 0.000 0.294 35 V C -1.275 175.012 176.094 0.322 0.000 1.022 35 V CA -0.766 61.611 62.300 0.129 0.000 0.850 35 V CB 0.762 32.605 31.823 0.032 0.000 0.992 35 V HN 0.557 nan 8.190 nan 0.000 0.426 36 W N 3.322 124.619 121.300 -0.006 0.000 2.391 36 W HA 0.778 5.436 4.660 -0.003 0.000 0.311 36 W C 0.175 176.633 176.519 -0.102 0.000 1.087 36 W CA -1.294 55.970 57.345 -0.135 0.000 1.209 36 W CB 1.562 30.928 29.460 -0.157 0.000 1.273 36 W HN 0.599 nan 8.180 nan 0.000 0.482 37 A N 4.326 127.154 122.820 0.013 0.000 2.303 37 A HA 0.821 5.139 4.320 -0.003 0.000 0.320 37 A C -1.540 176.094 177.584 0.083 0.000 1.192 37 A CA -0.548 51.570 52.037 0.135 0.000 0.821 37 A CB 0.265 19.431 19.000 0.276 0.000 1.188 37 A HN 0.353 nan 8.150 nan 0.000 0.492 38 F N 1.956 122.034 119.950 0.214 0.000 2.420 38 F HA 0.724 5.249 4.527 -0.003 0.000 0.342 38 F C -0.402 175.488 175.800 0.150 0.000 1.113 38 F CA -0.377 57.806 58.000 0.304 0.000 1.059 38 F CB 1.184 40.328 39.000 0.240 0.000 1.128 38 F HN 0.429 nan 8.300 nan 0.000 0.475 39 F N 2.276 122.519 119.950 0.488 0.000 2.620 39 F HA 0.486 5.012 4.527 -0.002 0.000 0.320 39 F C -1.794 174.239 175.800 0.388 0.000 1.069 39 F CA -2.451 55.794 58.000 0.409 0.000 0.953 39 F CB 1.090 40.355 39.000 0.441 0.000 1.322 39 F HN 0.162 nan 8.300 nan 0.000 0.479 40 P HA 0.039 nan 4.420 nan 0.000 0.215 40 P C -0.586 176.925 177.300 0.351 0.000 1.157 40 P CA 1.648 64.953 63.100 0.342 0.000 0.863 40 P CB 0.359 32.193 31.700 0.224 0.000 0.787 41 A N -2.836 120.069 122.820 0.140 0.000 2.610 41 A HA 0.600 4.919 4.320 -0.003 0.000 0.291 41 A C -2.966 174.174 177.584 -0.740 0.000 1.086 41 A CA -1.557 50.279 52.037 -0.335 0.000 0.677 41 A CB 0.185 19.015 19.000 -0.283 0.000 1.278 41 A HN -0.238 nan 8.150 nan 0.000 0.414 42 P HA 0.341 nan 4.420 nan 0.000 0.266 42 P C -0.440 176.104 177.300 -1.260 0.000 1.195 42 P CA 0.146 61.923 63.100 -2.206 0.000 0.768 42 P CB 0.602 30.913 31.700 -2.315 0.000 0.838 43 V N -0.991 118.285 119.914 -1.063 0.000 3.102 43 V HA 0.541 4.659 4.120 -0.003 0.000 0.312 43 V C -0.512 175.432 176.094 -0.251 0.000 1.135 43 V CA -1.234 60.806 62.300 -0.433 0.000 1.022 43 V CB 2.062 33.774 31.823 -0.185 0.000 1.056 43 V HN 0.274 nan 8.190 nan 0.000 0.436 44 D N 1.551 121.858 120.400 -0.156 0.000 2.339 44 D HA 0.530 5.168 4.640 -0.003 0.000 0.256 44 D C -0.697 175.567 176.300 -0.060 0.000 1.214 44 D CA 0.328 54.277 54.000 -0.086 0.000 0.877 44 D CB 0.336 41.085 40.800 -0.085 0.000 1.111 44 D HN 0.657 nan 8.370 nan 0.000 0.478 45 L N 4.952 126.144 121.223 -0.051 0.000 2.401 45 L HA 0.407 4.745 4.340 -0.003 0.000 0.266 45 L C -1.609 175.170 176.870 -0.152 0.000 0.991 45 L CA -1.826 52.950 54.840 -0.107 0.000 0.818 45 L CB 2.213 44.224 42.059 -0.081 0.000 1.321 45 L HN 0.335 nan 8.230 nan 0.000 0.413 46 P HA 0.011 nan 4.420 nan 0.000 0.241 46 P C 0.680 177.796 177.300 -0.307 0.000 1.191 46 P CA 0.594 63.474 63.100 -0.368 0.000 0.771 46 P CB 0.089 31.528 31.700 -0.435 0.000 0.929 47 Y N 0.612 120.972 120.300 0.100 0.000 2.680 47 Y HA -0.042 4.507 4.550 -0.003 0.000 0.303 47 Y C 0.840 176.766 175.900 0.043 0.000 1.166 47 Y CA 0.128 58.282 58.100 0.090 0.000 1.344 47 Y CB -0.804 37.740 38.460 0.142 0.000 1.002 47 Y HN -0.039 nan 8.280 nan 0.000 0.537 48 E N -0.657 119.630 120.200 0.145 0.000 2.637 48 E HA -0.166 4.182 4.350 -0.003 0.000 0.265 48 E C 0.646 177.208 176.600 -0.063 0.000 1.073 48 E CA 0.608 57.039 56.400 0.051 0.000 0.778 48 E CB -1.648 28.063 29.700 0.018 0.000 1.362 48 E HN 0.601 nan 8.360 nan 0.000 0.413 49 G N -0.029 108.660 108.800 -0.186 0.000 2.535 49 G HA2 0.534 4.492 3.960 -0.003 0.000 0.303 49 G HA3 0.534 4.492 3.960 -0.003 0.000 0.303 49 G C -0.434 174.117 174.900 -0.582 0.000 1.237 49 G CA 0.010 44.614 45.100 -0.826 0.000 0.986 49 G HN 0.167 nan 8.290 nan 0.000 0.494 50 V N -0.106 119.419 119.914 -0.647 0.000 2.487 50 V HA 0.593 4.711 4.120 -0.003 0.000 0.298 50 V C -1.199 174.767 176.094 -0.213 0.000 1.028 50 V CA -1.174 60.965 62.300 -0.267 0.000 0.860 50 V CB 0.926 32.645 31.823 -0.173 0.000 0.991 50 V HN 0.661 nan 8.190 nan 0.000 0.427 51 W N 4.295 125.666 121.300 0.117 0.000 2.251 51 W HA 0.659 5.317 4.660 -0.004 0.000 0.329 51 W C 0.358 177.000 176.519 0.206 0.000 1.234 51 W CA 0.068 57.537 57.345 0.205 0.000 1.228 51 W CB 0.734 30.294 29.460 0.168 0.000 1.135 51 W HN 0.633 nan 8.180 nan 0.000 0.576 52 E N 1.381 121.915 120.200 0.558 0.000 2.451 52 E HA 0.025 4.374 4.350 -0.003 0.000 0.295 52 E C -1.466 175.051 176.600 -0.138 0.000 0.966 52 E CA -0.718 55.788 56.400 0.177 0.000 0.808 52 E CB 1.233 30.896 29.700 -0.061 0.000 1.242 52 E HN 0.509 nan 8.360 nan 0.000 0.412 53 E N 2.421 122.138 120.200 -0.804 0.000 2.360 53 E HA 0.205 4.553 4.350 -0.003 0.000 0.269 53 E C -0.778 175.545 176.600 -0.462 0.000 1.022 53 E CA -0.390 55.329 56.400 -1.136 0.000 0.887 53 E CB 0.966 29.801 29.700 -1.441 0.000 0.990 53 E HN 0.214 nan 8.360 nan 0.000 0.426 54 V N 3.547 123.293 119.914 -0.281 0.000 2.607 54 V HA 0.584 4.702 4.120 -0.003 0.000 0.289 54 V C 0.781 176.872 176.094 -0.005 0.000 1.053 54 V CA 0.250 62.498 62.300 -0.088 0.000 0.996 54 V CB 1.270 33.118 31.823 0.041 0.000 0.995 54 V HN 0.813 nan 8.190 nan 0.000 0.476 55 G N 1.715 110.549 108.800 0.056 0.000 2.766 55 G HA2 0.438 4.396 3.960 -0.003 0.000 0.288 55 G HA3 0.438 4.396 3.960 -0.003 0.000 0.288 55 G C -0.119 174.944 174.900 0.271 0.000 1.408 55 G CA -0.393 44.791 45.100 0.140 0.000 0.852 55 G HN 0.512 nan 8.290 nan 0.000 0.487 56 D N -0.004 120.531 120.400 0.226 0.000 2.191 56 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 56 D C 2.156 178.582 176.300 0.210 0.000 1.003 56 D CA 1.351 55.485 54.000 0.224 0.000 0.867 56 D CB 0.253 41.115 40.800 0.105 0.000 0.926 56 D HN 0.476 nan 8.370 nan 0.000 0.450 57 E N 0.775 121.053 120.200 0.129 0.000 2.031 57 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 57 E C 1.709 178.372 176.600 0.105 0.000 0.994 57 E CA 0.879 57.332 56.400 0.088 0.000 0.800 57 E CB -0.263 29.461 29.700 0.041 0.000 0.752 57 E HN 0.468 nan 8.360 nan 0.000 0.447 58 D N -0.069 120.385 120.400 0.090 0.000 2.144 58 D HA -0.169 4.469 4.640 -0.003 0.000 0.199 58 D C 1.765 178.095 176.300 0.050 0.000 0.984 58 D CA 0.763 54.791 54.000 0.046 0.000 0.834 58 D CB -0.429 40.356 40.800 -0.025 0.000 0.955 58 D HN 0.301 nan 8.370 nan 0.000 0.465 59 W N 1.073 122.424 121.300 0.085 0.000 2.538 59 W HA 0.012 4.670 4.660 -0.004 0.000 0.254 59 W C 2.225 178.841 176.519 0.161 0.000 1.249 59 W CA 0.137 57.542 57.345 0.100 0.000 1.253 59 W CB -0.091 29.428 29.460 0.097 0.000 1.130 59 W HN -0.016 nan 8.180 nan 0.000 0.618 60 L N -1.175 120.242 121.223 0.323 0.000 2.269 60 L HA -0.043 4.295 4.340 -0.003 0.000 0.200 60 L C 2.616 179.589 176.870 0.171 0.000 1.069 60 L CA 0.551 55.537 54.840 0.243 0.000 0.804 60 L CB -0.670 41.456 42.059 0.113 0.000 0.987 60 L HN -0.248 nan 8.230 nan 0.000 0.468 61 E N 0.846 121.100 120.200 0.090 0.000 2.097 61 E HA -0.260 4.088 4.350 -0.003 0.000 0.196 61 E C 2.084 178.680 176.600 -0.007 0.000 1.000 61 E CA 1.665 58.069 56.400 0.008 0.000 0.804 61 E CB 0.010 29.710 29.700 0.000 0.000 0.740 61 E HN 0.432 nan 8.360 nan 0.000 0.454 62 A N 0.981 123.802 122.820 0.003 0.000 1.858 62 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 62 A C 2.122 179.738 177.584 0.053 0.000 1.190 62 A CA 1.468 53.448 52.037 -0.094 0.000 0.617 62 A CB -1.210 17.649 19.000 -0.234 0.000 0.827 62 A HN 0.483 nan 8.150 nan 0.000 0.443 63 W N 1.239 122.535 121.300 -0.007 0.000 2.317 63 W HA -0.204 4.455 4.660 -0.002 0.000 0.318 63 W C 2.402 178.963 176.519 0.070 0.000 1.227 63 W CA 1.974 59.350 57.345 0.051 0.000 1.269 63 W CB -0.757 28.757 29.460 0.090 0.000 1.155 63 W HN 0.397 nan 8.180 nan 0.000 0.484 64 R N -0.287 120.419 120.500 0.344 0.000 2.113 64 R HA -0.219 4.119 4.340 -0.003 0.000 0.244 64 R C 2.277 178.752 176.300 0.292 0.000 1.142 64 R CA 2.284 58.552 56.100 0.280 0.000 0.953 64 R CB -0.730 29.607 30.300 0.062 0.000 0.860 64 R HN 0.194 nan 8.270 nan 0.000 0.438 65 R N 0.010 120.554 120.500 0.074 0.000 2.189 65 R HA -0.092 4.246 4.340 -0.003 0.000 0.223 65 R C 1.234 177.646 176.300 0.186 0.000 1.092 65 R CA 1.080 57.197 56.100 0.029 0.000 0.989 65 R CB -0.101 30.130 30.300 -0.115 0.000 0.876 65 R HN 0.173 nan 8.270 nan 0.000 0.457 66 D N 0.166 120.699 120.400 0.222 0.000 2.339 66 D HA 0.060 4.699 4.640 -0.003 0.000 0.217 66 D C -0.133 176.367 176.300 0.334 0.000 1.050 66 D CA 0.036 54.167 54.000 0.220 0.000 0.856 66 D CB 0.259 41.130 40.800 0.118 0.000 0.922 66 D HN 0.012 nan 8.370 nan 0.000 0.518 67 L N 1.017 122.521 121.223 0.467 0.000 2.416 67 L HA 0.217 4.555 4.340 -0.003 0.000 0.272 67 L C 0.595 177.780 176.870 0.524 0.000 1.161 67 L CA 0.296 55.444 54.840 0.513 0.000 0.845 67 L CB 0.738 43.076 42.059 0.466 0.000 1.119 67 L HN -0.201 nan 8.230 nan 0.000 0.464 68 K N 3.281 123.909 120.400 0.381 0.000 2.385 68 K HA 0.516 4.835 4.320 -0.003 0.000 0.248 68 K C -2.491 174.171 176.600 0.103 0.000 0.955 68 K CA -1.960 54.397 56.287 0.116 0.000 0.816 68 K CB 1.482 34.027 32.500 0.076 0.000 1.250 68 K HN 0.224 nan 8.250 nan 0.000 0.434 69 P HA -0.049 nan 4.420 nan 0.000 0.266 69 P C -1.376 175.892 177.300 -0.054 0.000 1.193 69 P CA 0.097 63.162 63.100 -0.060 0.000 0.770 69 P CB 0.521 32.139 31.700 -0.136 0.000 0.836 70 A N 3.461 126.233 122.820 -0.080 0.000 2.318 70 A HA 0.527 4.845 4.320 -0.003 0.000 0.317 70 A C -0.573 176.939 177.584 -0.120 0.000 1.159 70 A CA -0.707 51.273 52.037 -0.096 0.000 0.799 70 A CB 0.377 19.334 19.000 -0.072 0.000 1.194 70 A HN 0.472 nan 8.150 nan 0.000 0.479 71 L N 1.701 122.872 121.223 -0.086 0.000 2.350 71 L HA 0.585 4.923 4.340 -0.003 0.000 0.275 71 L C 0.614 177.480 176.870 -0.005 0.000 1.099 71 L CA -0.138 54.665 54.840 -0.061 0.000 0.808 71 L CB 1.676 43.733 42.059 -0.004 0.000 1.149 71 L HN 0.857 nan 8.230 nan 0.000 0.442 72 A N 4.295 127.133 122.820 0.031 0.000 3.277 72 A HA 0.469 4.788 4.320 -0.003 0.000 0.281 72 A C -2.570 175.097 177.584 0.137 0.000 1.179 72 A CA -1.018 51.075 52.037 0.092 0.000 0.879 72 A CB 0.133 19.200 19.000 0.111 0.000 1.374 72 A HN 0.387 nan 8.150 nan 0.000 0.590 73 P HA -0.021 nan 4.420 nan 0.000 0.263 73 P C -1.973 175.313 177.300 -0.024 0.000 1.162 73 P CA -0.136 62.965 63.100 0.001 0.000 0.758 73 P CB 0.504 32.208 31.700 0.005 0.000 0.773 74 P HA 0.102 nan 4.420 nan 0.000 0.256 74 P C -0.577 176.477 177.300 -0.411 0.000 1.384 74 P CA 0.291 63.196 63.100 -0.326 0.000 0.879 74 P CB 0.066 31.522 31.700 -0.407 0.000 1.403 75 F N -0.327 119.597 119.950 -0.043 0.000 2.440 75 F HA 0.479 5.004 4.527 -0.003 0.000 0.328 75 F C 0.538 176.238 175.800 -0.166 0.000 1.070 75 F CA -1.260 56.687 58.000 -0.088 0.000 1.011 75 F CB 1.674 40.630 39.000 -0.074 0.000 1.226 75 F HN -0.352 nan 8.300 nan 0.000 0.491 76 V N 3.167 123.046 119.914 -0.058 0.000 2.525 76 V HA 0.572 4.690 4.120 -0.003 0.000 0.299 76 V C -1.350 174.592 176.094 -0.254 0.000 1.034 76 V CA -0.659 61.427 62.300 -0.357 0.000 0.863 76 V CB 1.742 32.953 31.823 -1.020 0.000 0.999 76 V HN 0.526 nan 8.190 nan 0.000 0.423 77 V N 8.414 128.217 119.914 -0.185 0.000 2.385 77 V HA 0.477 4.596 4.120 -0.003 0.000 0.269 77 V C 0.028 176.057 176.094 -0.108 0.000 1.043 77 V CA -0.254 61.972 62.300 -0.124 0.000 0.906 77 V CB 1.025 32.809 31.823 -0.065 0.000 0.995 77 V HN 0.723 nan 8.190 nan 0.000 0.467 78 L N 4.060 125.215 121.223 -0.113 0.000 2.342 78 L HA 0.825 5.163 4.340 -0.003 0.000 0.271 78 L C 0.507 177.211 176.870 -0.277 0.000 1.008 78 L CA -0.720 54.092 54.840 -0.046 0.000 0.818 78 L CB 1.777 43.820 42.059 -0.027 0.000 1.296 78 L HN 0.655 nan 8.230 nan 0.000 0.427 79 A N 2.596 125.004 122.820 -0.687 0.000 2.386 79 A HA 0.420 4.739 4.320 -0.003 0.000 0.248 79 A C -1.736 175.242 177.584 -1.009 0.000 1.082 79 A CA -1.140 50.129 52.037 -1.281 0.000 0.789 79 A CB 0.006 17.492 19.000 -2.522 0.000 1.025 79 A HN 0.650 nan 8.150 nan 0.000 0.490 80 P HA -0.167 nan 4.420 nan 0.000 0.218 80 P C 0.601 177.837 177.300 -0.107 0.000 1.146 80 P CA 1.995 64.929 63.100 -0.275 0.000 0.820 80 P CB -0.022 31.629 31.700 -0.082 0.000 0.778 81 W N -2.611 118.637 121.300 -0.087 0.000 3.239 81 W HA 0.302 4.960 4.660 -0.003 0.000 0.368 81 W C 0.137 176.721 176.519 0.108 0.000 1.154 81 W CA -0.566 56.776 57.345 -0.005 0.000 1.860 81 W CB -1.641 27.809 29.460 -0.016 0.000 1.094 81 W HN -0.028 nan 8.180 nan 0.000 0.643 82 H N 0.638 119.629 119.070 -0.131 0.000 2.505 82 H HA 0.420 4.975 4.556 -0.003 0.000 0.351 82 H C -0.090 175.292 175.328 0.089 0.000 1.151 82 H CA -0.353 55.690 56.048 -0.009 0.000 1.339 82 H CB 1.588 31.283 29.762 -0.112 0.000 1.483 82 H HN -0.248 nan 8.280 nan 0.000 0.558 83 T N 2.877 117.591 114.554 0.267 0.000 2.888 83 T HA 0.155 4.503 4.350 -0.003 0.000 0.284 83 T C -1.308 173.576 174.700 0.307 0.000 1.017 83 T CA -0.686 61.547 62.100 0.221 0.000 1.022 83 T CB 0.892 69.850 68.868 0.151 0.000 1.013 83 T HN 0.444 nan 8.240 nan 0.000 0.465 84 W N 3.556 124.873 121.300 0.028 0.000 2.934 84 W HA 0.256 4.914 4.660 -0.003 0.000 0.333 84 W C -0.351 176.176 176.519 0.013 0.000 1.035 84 W CA -0.798 56.555 57.345 0.014 0.000 1.256 84 W CB 1.533 31.004 29.460 0.019 0.000 1.306 84 W HN 0.739 nan 8.180 nan 0.000 0.430 85 E N 3.022 122.921 120.200 -0.503 0.000 2.230 85 E HA 0.134 4.482 4.350 -0.003 0.000 0.192 85 E C 1.671 177.959 176.600 -0.520 0.000 0.987 85 E CA 0.360 56.523 56.400 -0.395 0.000 0.841 85 E CB -0.402 29.101 29.700 -0.328 0.000 0.783 85 E HN 0.348 nan 8.360 nan 0.000 0.481 86 G N 0.511 108.598 108.800 -1.189 0.000 2.785 86 G HA2 0.174 4.133 3.960 -0.003 0.000 0.256 86 G HA3 0.174 4.133 3.960 -0.003 0.000 0.256 86 G C 0.738 175.670 174.900 0.053 0.000 1.248 86 G CA 0.173 44.913 45.100 -0.600 0.000 0.914 86 G HN 0.314 nan 8.290 nan 0.000 0.580 87 A N -0.986 121.950 122.820 0.193 0.000 2.197 87 A HA 0.248 4.567 4.320 -0.003 0.000 0.210 87 A C 1.264 178.970 177.584 0.202 0.000 1.180 87 A CA 0.382 52.518 52.037 0.164 0.000 0.846 87 A CB -0.186 18.858 19.000 0.072 0.000 0.884 87 A HN 0.671 nan 8.150 nan 0.000 0.487 88 E N 0.461 120.840 120.200 0.298 0.000 2.438 88 E HA 0.053 4.401 4.350 -0.003 0.000 0.261 88 E C -0.460 176.175 176.600 0.058 0.000 1.103 88 E CA -0.110 56.362 56.400 0.119 0.000 0.959 88 E CB 0.439 30.186 29.700 0.079 0.000 0.958 88 E HN 0.409 nan 8.360 nan 0.000 0.447 89 I N 2.312 122.855 120.570 -0.045 0.000 2.517 89 I HA 0.045 4.213 4.170 -0.003 0.000 0.285 89 I C -2.014 174.157 176.117 0.090 0.000 1.106 89 I CA -1.790 59.522 61.300 0.020 0.000 1.402 89 I CB 0.188 38.167 38.000 -0.035 0.000 1.399 89 I HN 0.107 nan 8.210 nan 0.000 0.535 90 P HA 0.184 nan 4.420 nan 0.000 0.271 90 P C -0.925 176.395 177.300 0.033 0.000 1.220 90 P CA -0.180 62.923 63.100 0.005 0.000 0.768 90 P CB 0.620 32.342 31.700 0.036 0.000 0.848 91 L N 4.875 126.081 121.223 -0.028 0.000 2.427 91 L HA 0.268 4.606 4.340 -0.003 0.000 0.264 91 L C -0.759 176.057 176.870 -0.089 0.000 0.989 91 L CA -0.359 54.447 54.840 -0.056 0.000 0.865 91 L CB 1.820 43.815 42.059 -0.107 0.000 1.209 91 L HN 0.074 nan 8.230 nan 0.000 0.430 92 V N 5.165 125.031 119.914 -0.080 0.000 2.406 92 V HA 0.491 4.609 4.120 -0.003 0.000 0.272 92 V C -0.009 176.007 176.094 -0.130 0.000 1.043 92 V CA -0.344 61.888 62.300 -0.114 0.000 0.915 92 V CB 1.316 33.086 31.823 -0.088 0.000 0.988 92 V HN 0.370 nan 8.190 nan 0.000 0.466 93 I N 3.751 124.213 120.570 -0.179 0.000 2.447 93 I HA 0.377 4.545 4.170 -0.003 0.000 0.287 93 I C 0.135 176.112 176.117 -0.232 0.000 1.023 93 I CA -0.873 60.321 61.300 -0.177 0.000 1.083 93 I CB 1.842 39.745 38.000 -0.161 0.000 1.245 93 I HN 0.527 nan 8.210 nan 0.000 0.434 94 E N 7.823 127.913 120.200 -0.185 0.000 2.292 94 E HA 0.172 4.520 4.350 -0.003 0.000 0.265 94 E C -2.264 174.228 176.600 -0.179 0.000 1.093 94 E CA -1.712 54.586 56.400 -0.170 0.000 0.922 94 E CB 0.677 30.321 29.700 -0.094 0.000 1.001 94 E HN 0.173 nan 8.360 nan 0.000 0.444 95 P HA 0.025 nan 4.420 nan 0.000 0.256 95 P C -0.163 177.036 177.300 -0.168 0.000 1.189 95 P CA 0.291 63.256 63.100 -0.226 0.000 0.808 95 P CB 0.565 32.147 31.700 -0.196 0.000 0.793 96 G N 1.711 110.400 108.800 -0.185 0.000 3.262 96 G HA2 0.404 4.362 3.960 -0.003 0.000 0.229 96 G HA3 0.404 4.362 3.960 -0.003 0.000 0.229 96 G C 0.268 175.066 174.900 -0.169 0.000 1.280 96 G CA -0.494 44.518 45.100 -0.148 0.000 0.951 96 G HN 0.204 nan 8.290 nan 0.000 0.589 97 M N 0.616 120.139 119.600 -0.129 0.000 2.510 97 M HA 0.412 4.890 4.480 -0.003 0.000 0.256 97 M C 1.347 177.587 176.300 -0.100 0.000 1.132 97 M CA -0.349 54.879 55.300 -0.120 0.000 1.105 97 M CB 0.107 32.655 32.600 -0.087 0.000 1.375 97 M HN 0.484 nan 8.290 nan 0.000 0.477 98 A N 0.023 122.789 122.820 -0.091 0.000 2.363 98 A HA 0.345 4.663 4.320 -0.003 0.000 0.270 98 A C -0.470 177.100 177.584 -0.024 0.000 1.121 98 A CA -0.495 51.512 52.037 -0.049 0.000 0.800 98 A CB -0.289 18.669 19.000 -0.070 0.000 1.052 98 A HN 0.245 nan 8.150 nan 0.000 0.493 99 F N 2.174 122.053 119.950 -0.120 0.000 2.529 99 F HA 0.425 4.950 4.527 -0.003 0.000 0.365 99 F C 1.233 176.958 175.800 -0.125 0.000 1.102 99 F CA 1.030 58.955 58.000 -0.125 0.000 1.271 99 F CB 0.697 39.618 39.000 -0.131 0.000 1.120 99 F HN 0.931 nan 8.300 nan 0.000 0.579 100 G N 2.530 111.473 108.800 0.238 0.000 2.321 100 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.219 100 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.219 100 G C 0.576 175.454 174.900 -0.036 0.000 1.057 100 G CA 0.077 45.267 45.100 0.151 0.000 0.849 100 G HN 0.987 nan 8.290 nan 0.000 0.520 101 T N -2.675 111.790 114.554 -0.148 0.000 3.023 101 T HA 0.380 4.728 4.350 -0.003 0.000 0.266 101 T C 2.276 176.930 174.700 -0.077 0.000 1.093 101 T CA 1.944 63.924 62.100 -0.201 0.000 1.129 101 T CB 0.174 68.815 68.868 -0.379 0.000 0.899 101 T HN 2.090 nan 8.240 nan 0.000 0.491 102 G N 0.439 109.247 108.800 0.014 0.000 2.176 102 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.232 102 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.232 102 G C 0.564 175.574 174.900 0.183 0.000 0.986 102 G CA 0.402 45.553 45.100 0.085 0.000 0.643 102 G HN 0.590 nan 8.290 nan 0.000 0.522 103 H N -0.294 118.743 119.070 -0.055 0.000 2.525 103 H HA 0.190 4.744 4.556 -0.003 0.000 0.275 103 H C 1.312 176.617 175.328 -0.039 0.000 0.984 103 H CA 0.729 56.751 56.048 -0.043 0.000 1.264 103 H CB 0.090 29.816 29.762 -0.059 0.000 1.432 103 H HN 0.549 nan 8.280 nan 0.000 0.549 104 H N 0.992 120.078 119.070 0.027 0.000 2.562 104 H HA 0.018 4.573 4.556 -0.003 0.000 0.352 104 H C 0.674 176.008 175.328 0.009 0.000 1.125 104 H CA 0.071 56.120 56.048 0.002 0.000 1.379 104 H CB 1.151 30.955 29.762 0.070 0.000 1.464 104 H HN 0.216 nan 8.280 nan 0.000 0.563 105 E N 1.232 121.392 120.200 -0.066 0.000 2.085 105 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 105 E C 2.111 178.822 176.600 0.184 0.000 0.994 105 E CA 2.324 58.778 56.400 0.090 0.000 0.801 105 E CB -0.103 29.682 29.700 0.141 0.000 0.743 105 E HN 0.831 nan 8.360 nan 0.000 0.453 106 T N -1.694 113.006 114.554 0.243 0.000 2.720 106 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 106 T C 2.029 176.763 174.700 0.056 0.000 1.037 106 T CA 1.838 63.986 62.100 0.079 0.000 1.144 106 T CB -0.944 67.820 68.868 -0.173 0.000 0.864 106 T HN 0.049 nan 8.240 nan 0.000 0.444 107 T N 1.639 116.251 114.554 0.098 0.000 2.720 107 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 107 T C 2.200 176.930 174.700 0.049 0.000 1.037 107 T CA 1.287 63.430 62.100 0.072 0.000 1.144 107 T CB -0.273 68.681 68.868 0.144 0.000 0.864 107 T HN 0.432 nan 8.240 nan 0.000 0.444 108 R N 0.442 120.987 120.500 0.075 0.000 2.081 108 R HA 0.049 4.387 4.340 -0.003 0.000 0.235 108 R C 2.519 178.862 176.300 0.073 0.000 1.131 108 R CA 1.012 57.151 56.100 0.065 0.000 0.960 108 R CB -0.590 29.750 30.300 0.066 0.000 0.856 108 R HN 0.375 nan 8.270 nan 0.000 0.436 109 L N 0.111 121.383 121.223 0.082 0.000 2.046 109 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 109 L C 2.717 179.625 176.870 0.065 0.000 1.077 109 L CA 1.257 56.146 54.840 0.081 0.000 0.747 109 L CB -0.634 41.484 42.059 0.099 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N 0.250 123.094 122.820 0.040 0.000 1.883 110 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 110 A C 2.258 179.858 177.584 0.027 0.000 1.186 110 A CA 1.535 53.581 52.037 0.015 0.000 0.624 110 A CB -0.740 18.245 19.000 -0.024 0.000 0.822 110 A HN 0.350 nan 8.150 nan 0.000 0.444 111 L N -0.969 120.265 121.223 0.019 0.000 2.017 111 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 111 L C 2.645 179.646 176.870 0.217 0.000 1.073 111 L CA 1.897 56.759 54.840 0.037 0.000 0.745 111 L CB -0.430 41.614 42.059 -0.025 0.000 0.894 111 L HN 0.348 nan 8.230 nan 0.000 0.432 112 K N -0.123 120.378 120.400 0.169 0.000 2.057 112 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 112 K C 2.239 178.909 176.600 0.116 0.000 1.049 112 K CA 1.337 57.711 56.287 0.146 0.000 0.931 112 K CB -0.277 32.281 32.500 0.096 0.000 0.714 112 K HN 0.280 nan 8.250 nan 0.000 0.440 113 A N 1.378 124.269 122.820 0.118 0.000 1.902 113 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 113 A C 2.114 179.819 177.584 0.202 0.000 1.181 113 A CA 1.213 53.351 52.037 0.168 0.000 0.623 113 A CB -0.692 18.405 19.000 0.162 0.000 0.818 113 A HN 0.187 nan 8.150 nan 0.000 0.443 114 L N -0.751 120.565 121.223 0.155 0.000 2.013 114 L HA -0.285 4.054 4.340 -0.003 0.000 0.212 114 L C 3.112 180.070 176.870 0.148 0.000 1.073 114 L CA 1.387 56.314 54.840 0.145 0.000 0.753 114 L CB -0.532 41.594 42.059 0.112 0.000 0.890 114 L HN 0.476 nan 8.230 nan 0.000 0.432 115 A N -0.341 122.585 122.820 0.177 0.000 1.978 115 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 115 A C 2.303 179.885 177.584 -0.002 0.000 1.170 115 A CA 1.648 53.742 52.037 0.095 0.000 0.636 115 A CB -0.436 18.584 19.000 0.034 0.000 0.810 115 A HN 0.404 nan 8.150 nan 0.000 0.448 116 R N -1.732 118.735 120.500 -0.055 0.000 2.066 116 R HA 0.018 4.356 4.340 -0.003 0.000 0.224 116 R C 1.867 178.002 176.300 -0.276 0.000 1.122 116 R CA 1.211 57.182 56.100 -0.215 0.000 0.974 116 R CB -0.327 29.754 30.300 -0.365 0.000 0.871 116 R HN 0.646 nan 8.270 nan 0.000 0.435 117 H N -0.309 118.772 119.070 0.019 0.000 2.544 117 H HA 0.077 4.631 4.556 -0.003 0.000 0.269 117 H C 0.292 175.635 175.328 0.025 0.000 0.970 117 H CA 0.131 56.190 56.048 0.018 0.000 1.219 117 H CB 0.191 29.959 29.762 0.010 0.000 1.421 117 H HN 0.006 nan 8.280 nan 0.000 0.555 118 L N 1.891 123.182 121.223 0.114 0.000 2.312 118 L HA 0.321 4.659 4.340 -0.003 0.000 0.281 118 L C -0.256 176.648 176.870 0.058 0.000 1.070 118 L CA -0.402 54.490 54.840 0.087 0.000 0.805 118 L CB 0.895 43.006 42.059 0.086 0.000 1.174 118 L HN -0.071 nan 8.230 nan 0.000 0.434 119 R N 3.881 124.412 120.500 0.053 0.000 2.854 119 R HA 0.603 4.941 4.340 -0.003 0.000 0.271 119 R C -2.504 173.818 176.300 0.037 0.000 0.996 119 R CA -1.975 54.147 56.100 0.037 0.000 0.961 119 R CB 0.433 30.753 30.300 0.033 0.000 1.182 119 R HN 0.417 nan 8.270 nan 0.000 0.479 120 P HA 0.048 nan 4.420 nan 0.000 0.263 120 P C 0.393 177.709 177.300 0.027 0.000 1.195 120 P CA 1.107 64.224 63.100 0.027 0.000 0.762 120 P CB 0.593 32.305 31.700 0.020 0.000 0.799 121 G N 2.077 110.895 108.800 0.029 0.000 2.195 121 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.224 121 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.224 121 G C -0.049 174.872 174.900 0.035 0.000 0.990 121 G CA -0.459 44.657 45.100 0.028 0.000 0.639 121 G HN 0.472 nan 8.290 nan 0.000 0.514 122 D N 1.045 121.471 120.400 0.044 0.000 2.341 122 D HA 0.414 5.053 4.640 -0.003 0.000 0.245 122 D C 0.532 176.875 176.300 0.072 0.000 1.106 122 D CA 0.270 54.304 54.000 0.058 0.000 0.905 122 D CB 0.854 41.694 40.800 0.065 0.000 1.202 122 D HN 0.226 nan 8.370 nan 0.000 0.426 123 K N 0.865 121.325 120.400 0.100 0.000 2.201 123 K HA 0.445 4.763 4.320 -0.003 0.000 0.278 123 K C -0.818 175.925 176.600 0.239 0.000 1.027 123 K CA -0.630 55.753 56.287 0.159 0.000 0.909 123 K CB 1.376 33.960 32.500 0.139 0.000 1.062 123 K HN 0.130 nan 8.250 nan 0.000 0.465 124 V N 4.114 124.146 119.914 0.197 0.000 2.735 124 V HA 0.368 4.487 4.120 -0.003 0.000 0.310 124 V C -1.062 174.946 176.094 -0.143 0.000 1.061 124 V CA -1.091 61.242 62.300 0.055 0.000 0.913 124 V CB 1.883 33.699 31.823 -0.012 0.000 1.005 124 V HN 0.540 nan 8.190 nan 0.000 0.428 125 L N 3.275 124.234 121.223 -0.440 0.000 2.325 125 L HA 0.672 5.010 4.340 -0.003 0.000 0.281 125 L C -0.682 175.962 176.870 -0.376 0.000 1.004 125 L CA 0.048 54.476 54.840 -0.687 0.000 0.823 125 L CB 1.462 42.740 42.059 -1.301 0.000 1.236 125 L HN 0.702 nan 8.230 nan 0.000 0.415 126 D N 5.435 125.669 120.400 -0.276 0.000 2.485 126 D HA 0.171 4.809 4.640 -0.003 0.000 0.229 126 D C -0.719 175.487 176.300 -0.158 0.000 1.101 126 D CA -0.144 53.748 54.000 -0.180 0.000 0.906 126 D CB 0.473 41.202 40.800 -0.119 0.000 1.019 126 D HN 0.595 nan 8.370 nan 0.000 0.516 127 L N 3.701 124.826 121.223 -0.164 0.000 2.385 127 L HA 0.346 4.684 4.340 -0.003 0.000 0.281 127 L C 0.950 177.759 176.870 -0.101 0.000 1.106 127 L CA 0.261 55.028 54.840 -0.121 0.000 0.856 127 L CB 0.211 42.211 42.059 -0.098 0.000 1.186 127 L HN 0.788 nan 8.230 nan 0.000 0.453 128 G N 2.340 111.090 108.800 -0.084 0.000 2.370 128 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.268 128 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.268 128 G C 0.690 175.540 174.900 -0.084 0.000 1.122 128 G CA 0.378 45.425 45.100 -0.088 0.000 0.963 128 G HN 0.709 nan 8.290 nan 0.000 0.500 129 T N -0.557 113.973 114.554 -0.040 0.000 2.897 129 T HA 0.204 4.552 4.350 -0.003 0.000 0.271 129 T C 2.745 177.434 174.700 -0.019 0.000 1.084 129 T CA 2.808 64.910 62.100 0.003 0.000 1.123 129 T CB -0.614 68.332 68.868 0.130 0.000 0.865 129 T HN 2.381 nan 8.240 nan 0.000 0.496 130 G N 0.625 109.400 108.800 -0.043 0.000 2.692 130 G HA2 -0.437 3.521 3.960 -0.003 0.000 0.339 130 G HA3 -0.437 3.521 3.960 -0.003 0.000 0.339 130 G C 1.404 176.259 174.900 -0.074 0.000 1.226 130 G CA 1.954 47.030 45.100 -0.040 0.000 0.979 130 G HN 1.189 nan 8.290 nan 0.000 0.549 131 S N 0.979 116.648 115.700 -0.051 0.000 2.481 131 S HA 0.327 4.795 4.470 -0.003 0.000 0.231 131 S C 2.406 176.929 174.600 -0.127 0.000 0.996 131 S CA 1.570 59.709 58.200 -0.101 0.000 0.942 131 S CB -0.138 63.018 63.200 -0.074 0.000 0.768 131 S HN 2.828 nan 8.310 nan 0.000 0.520 132 G N 0.136 108.907 108.800 -0.050 0.000 2.157 132 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.248 132 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.248 132 G C 0.739 175.685 174.900 0.078 0.000 0.979 132 G CA 0.483 45.640 45.100 0.094 0.000 0.650 132 G HN 1.009 nan 8.290 nan 0.000 0.529 133 V N 0.834 120.740 119.914 -0.013 0.000 2.332 133 V HA -0.157 3.961 4.120 -0.003 0.000 0.248 133 V C 2.696 178.727 176.094 -0.104 0.000 1.055 133 V CA 2.882 65.142 62.300 -0.066 0.000 1.038 133 V CB -0.295 31.477 31.823 -0.086 0.000 0.651 133 V HN 0.544 nan 8.190 nan 0.000 0.450 134 L N 0.101 121.273 121.223 -0.085 0.000 2.056 134 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 134 L C 2.871 179.685 176.870 -0.094 0.000 1.078 134 L CA 1.673 56.444 54.840 -0.116 0.000 0.749 134 L CB -1.079 40.924 42.059 -0.094 0.000 0.901 134 L HN 0.436 nan 8.230 nan 0.000 0.433 135 A N 0.473 123.266 122.820 -0.044 0.000 1.902 135 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 135 A C 2.224 179.776 177.584 -0.053 0.000 1.181 135 A CA 1.520 53.518 52.037 -0.066 0.000 0.623 135 A CB -0.654 18.294 19.000 -0.087 0.000 0.818 135 A HN 0.352 nan 8.150 nan 0.000 0.443 136 I N -0.307 120.262 120.570 -0.002 0.000 2.226 136 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 136 I C 2.976 179.058 176.117 -0.057 0.000 1.100 136 I CA 1.041 62.337 61.300 -0.006 0.000 1.374 136 I CB -0.374 37.633 38.000 0.010 0.000 1.057 136 I HN 0.363 nan 8.210 nan 0.000 0.413 137 A N 0.831 123.560 122.820 -0.151 0.000 1.902 137 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 137 A C 2.563 180.127 177.584 -0.033 0.000 1.181 137 A CA 1.875 53.768 52.037 -0.241 0.000 0.623 137 A CB -0.836 17.777 19.000 -0.645 0.000 0.818 137 A HN 0.438 nan 8.150 nan 0.000 0.443 138 A N -0.299 122.498 122.820 -0.039 0.000 1.908 138 A HA -0.189 4.130 4.320 -0.003 0.000 0.218 138 A C 1.946 179.546 177.584 0.028 0.000 1.181 138 A CA 1.743 53.787 52.037 0.010 0.000 0.627 138 A CB -0.445 18.542 19.000 -0.022 0.000 0.818 138 A HN 0.515 nan 8.150 nan 0.000 0.445 139 E N 0.001 120.204 120.200 0.005 0.000 2.106 139 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 139 E C 1.851 178.478 176.600 0.045 0.000 0.984 139 E CA 0.866 57.274 56.400 0.014 0.000 0.806 139 E CB -0.262 29.435 29.700 -0.005 0.000 0.750 139 E HN 0.428 nan 8.360 nan 0.000 0.458 140 K N 0.677 121.120 120.400 0.072 0.000 2.147 140 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 140 K C 2.207 178.881 176.600 0.124 0.000 1.049 140 K CA 0.508 56.864 56.287 0.115 0.000 0.936 140 K CB -0.250 32.365 32.500 0.191 0.000 0.722 140 K HN 0.202 nan 8.250 nan 0.000 0.446 141 L N -0.520 120.789 121.223 0.143 0.000 2.478 141 L HA -0.006 4.332 4.340 -0.003 0.000 0.223 141 L C 1.140 178.049 176.870 0.064 0.000 1.140 141 L CA 0.698 55.606 54.840 0.113 0.000 0.842 141 L CB -0.109 42.038 42.059 0.147 0.000 0.953 141 L HN 0.400 nan 8.230 nan 0.000 0.452 142 G N -0.607 108.227 108.800 0.056 0.000 2.154 142 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.186 142 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.186 142 G C 0.346 175.267 174.900 0.035 0.000 1.000 142 G CA -0.348 44.775 45.100 0.038 0.000 0.664 142 G HN 0.483 nan 8.290 nan 0.000 0.513 143 G N -0.633 108.190 108.800 0.037 0.000 2.491 143 G HA2 0.600 4.558 3.960 -0.003 0.000 0.327 143 G HA3 0.600 4.558 3.960 -0.003 0.000 0.327 143 G C -0.532 174.380 174.900 0.020 0.000 1.189 143 G CA -0.640 44.480 45.100 0.033 0.000 0.956 143 G HN 0.148 nan 8.290 nan 0.000 0.491 144 K N 0.359 120.773 120.400 0.023 0.000 2.339 144 K HA 0.610 4.928 4.320 -0.003 0.000 0.264 144 K C -0.430 176.176 176.600 0.010 0.000 0.986 144 K CA -0.334 55.960 56.287 0.012 0.000 0.866 144 K CB 1.574 34.090 32.500 0.027 0.000 1.103 144 K HN 0.589 nan 8.250 nan 0.000 0.441 145 A N 3.169 125.960 122.820 -0.049 0.000 2.354 145 A HA 0.742 5.060 4.320 -0.003 0.000 0.321 145 A C -1.430 176.045 177.584 -0.183 0.000 1.125 145 A CA -0.751 51.231 52.037 -0.092 0.000 0.799 145 A CB 1.205 20.127 19.000 -0.130 0.000 1.293 145 A HN 0.539 nan 8.150 nan 0.000 0.452 146 L N 1.221 122.330 121.223 -0.189 0.000 2.376 146 L HA 0.768 5.106 4.340 -0.003 0.000 0.275 146 L C 0.048 176.736 176.870 -0.304 0.000 0.987 146 L CA -0.025 54.648 54.840 -0.278 0.000 0.828 146 L CB 1.559 43.510 42.059 -0.180 0.000 1.249 146 L HN 0.817 nan 8.230 nan 0.000 0.409 147 G N 4.485 113.079 108.800 -0.344 0.000 2.372 147 G HA2 0.620 4.579 3.960 -0.003 0.000 0.323 147 G HA3 0.620 4.579 3.960 -0.003 0.000 0.323 147 G C -1.067 173.833 174.900 0.001 0.000 1.152 147 G CA -0.164 44.874 45.100 -0.104 0.000 0.906 147 G HN 1.040 nan 8.290 nan 0.000 0.460 148 V N -0.522 119.373 119.914 -0.032 0.000 3.040 148 V HA 0.906 5.024 4.120 -0.003 0.000 0.312 148 V C -1.391 174.694 176.094 -0.016 0.000 1.115 148 V CA -1.145 61.139 62.300 -0.026 0.000 0.998 148 V CB 2.462 34.241 31.823 -0.074 0.000 1.042 148 V HN 0.656 nan 8.190 nan 0.000 0.433 149 D N 1.265 121.657 120.400 -0.013 0.000 2.769 149 D HA 0.348 4.987 4.640 -0.003 0.000 0.219 149 D C 0.556 176.845 176.300 -0.018 0.000 1.245 149 D CA -0.223 53.764 54.000 -0.023 0.000 0.801 149 D CB 2.275 43.059 40.800 -0.027 0.000 1.598 149 D HN 0.790 nan 8.370 nan 0.000 0.485 150 I N -0.887 119.671 120.570 -0.020 0.000 3.291 150 I HA 0.157 4.325 4.170 -0.003 0.000 0.279 150 I C 0.431 176.540 176.117 -0.013 0.000 1.294 150 I CA 0.337 61.629 61.300 -0.012 0.000 1.428 150 I CB 0.022 38.016 38.000 -0.011 0.000 1.070 150 I HN 0.006 nan 8.210 nan 0.000 0.478 151 D N 2.223 122.611 120.400 -0.019 0.000 2.443 151 D HA 0.269 4.908 4.640 -0.003 0.000 0.221 151 D C -1.673 174.611 176.300 -0.027 0.000 1.097 151 D CA -2.617 51.370 54.000 -0.021 0.000 0.865 151 D CB 1.643 42.429 40.800 -0.024 0.000 1.034 151 D HN -0.080 nan 8.370 nan 0.000 0.511 152 P HA -0.154 nan 4.420 nan 0.000 0.216 152 P C 1.490 178.767 177.300 -0.038 0.000 1.153 152 P CA 1.019 64.104 63.100 -0.024 0.000 0.858 152 P CB 0.168 31.859 31.700 -0.015 0.000 0.789 153 M N -0.641 118.936 119.600 -0.037 0.000 2.195 153 M HA -0.140 4.339 4.480 -0.003 0.000 0.260 153 M C 1.888 178.148 176.300 -0.066 0.000 1.066 153 M CA 1.558 56.831 55.300 -0.045 0.000 1.089 153 M CB -1.324 31.253 32.600 -0.038 0.000 1.377 153 M HN -0.098 nan 8.290 nan 0.000 0.411 154 V N -3.067 116.802 119.914 -0.075 0.000 2.719 154 V HA -0.106 4.012 4.120 -0.003 0.000 0.252 154 V C 1.955 177.948 176.094 -0.168 0.000 1.065 154 V CA 1.097 63.333 62.300 -0.107 0.000 1.086 154 V CB -0.965 30.802 31.823 -0.092 0.000 0.700 154 V HN 0.474 nan 8.190 nan 0.000 0.467 155 L N 0.108 121.238 121.223 -0.155 0.000 2.081 155 L HA -0.077 4.261 4.340 -0.003 0.000 0.212 155 L C 0.261 176.984 176.870 -0.246 0.000 1.080 155 L CA 1.934 56.643 54.840 -0.219 0.000 0.754 155 L CB -2.083 39.915 42.059 -0.101 0.000 0.893 155 L HN 0.374 nan 8.230 nan 0.000 0.433 156 P HA -0.169 nan 4.420 nan 0.000 0.216 156 P C 1.530 178.732 177.300 -0.162 0.000 1.153 156 P CA 0.951 63.973 63.100 -0.129 0.000 0.844 156 P CB 0.087 31.739 31.700 -0.080 0.000 0.787 157 Q N 0.293 119.993 119.800 -0.167 0.000 2.084 157 Q HA -0.130 4.209 4.340 -0.003 0.000 0.202 157 Q C 1.993 177.847 176.000 -0.244 0.000 0.978 157 Q CA 2.075 57.778 55.803 -0.166 0.000 0.844 157 Q CB -1.320 27.334 28.738 -0.141 0.000 0.898 157 Q HN 0.073 nan 8.270 nan 0.000 0.426 158 A N 0.113 122.701 122.820 -0.388 0.000 1.883 158 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 158 A C 2.066 179.266 177.584 -0.640 0.000 1.186 158 A CA 1.825 53.473 52.037 -0.648 0.000 0.624 158 A CB -0.847 17.440 19.000 -1.187 0.000 0.822 158 A HN 0.506 nan 8.150 nan 0.000 0.444 159 E N -0.218 119.641 120.200 -0.568 0.000 2.085 159 E HA -0.090 4.258 4.350 -0.003 0.000 0.194 159 E C 2.103 178.654 176.600 -0.082 0.000 0.994 159 E CA 1.445 57.726 56.400 -0.198 0.000 0.801 159 E CB -0.359 29.287 29.700 -0.090 0.000 0.743 159 E HN 0.535 nan 8.360 nan 0.000 0.453 160 A N 0.697 123.450 122.820 -0.112 0.000 1.902 160 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 160 A C 1.968 179.518 177.584 -0.057 0.000 1.181 160 A CA 1.635 53.633 52.037 -0.065 0.000 0.623 160 A CB -0.584 18.374 19.000 -0.071 0.000 0.818 160 A HN 0.224 nan 8.150 nan 0.000 0.443 161 N N 0.444 119.090 118.700 -0.089 0.000 2.106 161 N HA -0.116 4.622 4.740 -0.003 0.000 0.188 161 N C 2.008 177.509 175.510 -0.014 0.000 1.029 161 N CA 1.537 54.547 53.050 -0.067 0.000 0.848 161 N CB -0.606 37.824 38.487 -0.095 0.000 1.007 161 N HN 0.443 nan 8.380 nan 0.000 0.423 162 A N 1.514 124.355 122.820 0.034 0.000 1.892 162 A HA -0.247 4.072 4.320 -0.003 0.000 0.218 162 A C 2.236 179.857 177.584 0.061 0.000 1.188 162 A CA 2.083 54.186 52.037 0.109 0.000 0.631 162 A CB -0.627 18.535 19.000 0.270 0.000 0.822 162 A HN 0.311 nan 8.150 nan 0.000 0.447 163 K N -0.175 120.252 120.400 0.045 0.000 2.020 163 K HA -0.186 4.132 4.320 -0.003 0.000 0.212 163 K C 2.176 178.787 176.600 0.019 0.000 1.050 163 K CA 1.928 58.234 56.287 0.031 0.000 0.929 163 K CB -0.250 32.262 32.500 0.020 0.000 0.714 163 K HN 0.507 nan 8.250 nan 0.000 0.443 164 R N 0.140 120.643 120.500 0.005 0.000 2.159 164 R HA -0.069 4.269 4.340 -0.003 0.000 0.237 164 R C 1.535 177.838 176.300 0.004 0.000 1.131 164 R CA 1.334 57.434 56.100 -0.001 0.000 0.982 164 R CB -0.375 29.912 30.300 -0.022 0.000 0.868 164 R HN 0.330 nan 8.270 nan 0.000 0.453 165 N N 0.036 118.741 118.700 0.008 0.000 2.398 165 N HA 0.001 4.739 4.740 -0.003 0.000 0.188 165 N C 0.578 176.103 175.510 0.026 0.000 1.122 165 N CA 0.839 53.898 53.050 0.014 0.000 0.866 165 N CB 0.998 39.492 38.487 0.010 0.000 0.970 165 N HN 0.371 nan 8.380 nan 0.000 0.462 166 G N 1.312 110.129 108.800 0.027 0.000 2.246 166 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.273 166 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.273 166 G C 0.022 174.940 174.900 0.031 0.000 1.055 166 G CA 0.782 45.899 45.100 0.029 0.000 0.851 166 G HN 0.341 nan 8.290 nan 0.000 0.500 167 V N -4.259 115.676 119.914 0.035 0.000 3.114 167 V HA 0.931 5.049 4.120 -0.003 0.000 0.308 167 V C -0.221 175.895 176.094 0.036 0.000 1.168 167 V CA -1.490 60.828 62.300 0.030 0.000 1.015 167 V CB 2.241 34.080 31.823 0.027 0.000 1.050 167 V HN 0.511 nan 8.190 nan 0.000 0.433 168 R N 2.211 122.721 120.500 0.017 0.000 2.607 168 R HA 0.589 4.927 4.340 -0.003 0.000 0.278 168 R C -2.866 173.399 176.300 -0.058 0.000 1.637 168 R CA -1.307 54.801 56.100 0.014 0.000 1.325 168 R CB 1.550 31.864 30.300 0.024 0.000 1.211 168 R HN 0.723 nan 8.270 nan 0.000 0.565 169 P HA 0.178 nan 4.420 nan 0.000 0.277 169 P C -1.185 175.827 177.300 -0.480 0.000 1.271 169 P CA -0.652 62.221 63.100 -0.377 0.000 0.795 169 P CB 0.658 31.970 31.700 -0.647 0.000 1.101 170 R N 0.693 120.894 120.500 -0.498 0.000 2.346 170 R HA 0.535 4.873 4.340 -0.003 0.000 0.311 170 R C -1.212 174.746 176.300 -0.570 0.000 0.983 170 R CA -0.304 55.582 56.100 -0.357 0.000 0.880 170 R CB 0.181 30.359 30.300 -0.203 0.000 1.100 170 R HN 0.315 nan 8.270 nan 0.000 0.453 171 F N 5.390 125.289 119.950 -0.085 0.000 2.532 171 F HA 0.527 5.052 4.527 -0.003 0.000 0.321 171 F C -0.709 175.030 175.800 -0.102 0.000 1.089 171 F CA -1.047 56.895 58.000 -0.097 0.000 0.926 171 F CB 1.946 40.905 39.000 -0.068 0.000 1.168 171 F HN 0.365 nan 8.300 nan 0.000 0.459 172 L N -0.606 120.669 121.223 0.087 0.000 2.612 172 L HA 0.496 4.834 4.340 -0.003 0.000 0.256 172 L C -1.022 175.854 176.870 0.010 0.000 0.949 172 L CA -0.951 53.900 54.840 0.018 0.000 0.867 172 L CB 1.595 43.617 42.059 -0.062 0.000 1.417 172 L HN 0.615 nan 8.230 nan 0.000 0.414 173 E N 0.955 121.165 120.200 0.015 0.000 2.392 173 E HA 0.560 4.908 4.350 -0.003 0.000 0.264 173 E C 0.186 176.792 176.600 0.010 0.000 1.024 173 E CA 0.863 57.269 56.400 0.010 0.000 0.903 173 E CB 0.576 30.283 29.700 0.012 0.000 0.963 173 E HN 1.237 nan 8.360 nan 0.000 0.432 174 G N 1.763 110.565 108.800 0.004 0.000 2.331 174 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.402 174 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.402 174 G C -0.740 174.160 174.900 -0.001 0.000 1.275 174 G CA -0.165 44.940 45.100 0.009 0.000 1.003 174 G HN 0.607 nan 8.290 nan 0.000 0.500 175 S N -2.017 113.688 115.700 0.007 0.000 3.012 175 S HA 0.643 5.111 4.470 -0.003 0.000 0.254 175 S C 1.571 176.181 174.600 0.016 0.000 1.030 175 S CA 0.465 58.666 58.200 0.000 0.000 1.053 175 S CB 0.875 64.074 63.200 -0.002 0.000 1.286 175 S HN 1.469 nan 8.310 nan 0.000 0.633 176 L N 1.979 123.219 121.223 0.029 0.000 2.042 176 L HA 0.044 4.383 4.340 -0.003 0.000 0.210 176 L C 2.173 179.099 176.870 0.094 0.000 1.076 176 L CA 2.156 57.033 54.840 0.063 0.000 0.749 176 L CB -1.050 41.059 42.059 0.082 0.000 0.893 176 L HN 0.630 nan 8.230 nan 0.000 0.432 177 E N -0.559 119.687 120.200 0.076 0.000 2.072 177 E HA -0.099 4.249 4.350 -0.003 0.000 0.191 177 E C 2.235 178.908 176.600 0.121 0.000 0.985 177 E CA 1.285 57.740 56.400 0.091 0.000 0.801 177 E CB -0.500 29.236 29.700 0.060 0.000 0.750 177 E HN 0.534 nan 8.360 nan 0.000 0.452 178 A N 0.487 123.370 122.820 0.106 0.000 1.978 178 A HA -0.141 4.177 4.320 -0.003 0.000 0.220 178 A C 2.262 179.984 177.584 0.229 0.000 1.170 178 A CA 1.989 54.109 52.037 0.138 0.000 0.636 178 A CB -0.601 18.448 19.000 0.081 0.000 0.810 178 A HN 0.279 nan 8.150 nan 0.000 0.448 179 A N -0.545 122.393 122.820 0.197 0.000 2.021 179 A HA 0.211 4.529 4.320 -0.003 0.000 0.216 179 A C 2.007 179.919 177.584 0.547 0.000 1.163 179 A CA 0.786 53.003 52.037 0.301 0.000 0.676 179 A CB -0.449 18.622 19.000 0.118 0.000 0.818 179 A HN 0.436 nan 8.150 nan 0.000 0.453 180 L N -0.298 121.148 121.223 0.371 0.000 2.034 180 L HA -0.209 4.129 4.340 -0.003 0.000 0.217 180 L C -0.467 176.523 176.870 0.200 0.000 1.077 180 L CA 1.912 56.929 54.840 0.294 0.000 0.769 180 L CB -1.804 40.360 42.059 0.175 0.000 0.890 180 L HN 0.232 nan 8.230 nan 0.000 0.435 181 P HA -0.182 nan 4.420 nan 0.000 0.220 181 P C 1.033 178.171 177.300 -0.270 0.000 1.144 181 P CA 1.484 64.526 63.100 -0.097 0.000 0.800 181 P CB -0.043 31.537 31.700 -0.201 0.000 0.772 182 F N -1.998 117.943 119.950 -0.016 0.000 2.727 182 F HA 0.312 4.838 4.527 -0.003 0.000 0.302 182 F C 1.864 177.363 175.800 -0.502 0.000 1.097 182 F CA -0.272 57.665 58.000 -0.105 0.000 1.330 182 F CB -0.795 38.253 39.000 0.080 0.000 1.084 182 F HN -0.182 nan 8.300 nan 0.000 0.578 183 G N 0.275 108.804 108.800 -0.450 0.000 2.510 183 G HA2 0.464 4.423 3.960 -0.003 0.000 0.280 183 G HA3 0.464 4.423 3.960 -0.003 0.000 0.280 183 G C -2.300 172.341 174.900 -0.433 0.000 1.386 183 G CA -1.025 43.506 45.100 -0.948 0.000 1.047 183 G HN -0.079 nan 8.290 nan 0.000 0.527 184 P HA 0.443 nan 4.420 nan 0.000 0.275 184 P C -1.062 175.967 177.300 -0.452 0.000 1.266 184 P CA -0.340 62.606 63.100 -0.256 0.000 0.793 184 P CB 0.492 32.159 31.700 -0.056 0.000 1.074 185 F N -1.082 118.895 119.950 0.046 0.000 2.575 185 F HA 0.306 4.832 4.527 -0.003 0.000 0.330 185 F C 1.511 177.330 175.800 0.032 0.000 1.056 185 F CA -0.367 57.654 58.000 0.035 0.000 0.964 185 F CB 0.685 39.701 39.000 0.027 0.000 1.258 185 F HN 0.228 nan 8.300 nan 0.000 0.484 186 D N 0.401 120.932 120.400 0.218 0.000 2.213 186 D HA 0.057 4.695 4.640 -0.003 0.000 0.205 186 D C -0.006 176.372 176.300 0.131 0.000 0.961 186 D CA 1.247 55.328 54.000 0.135 0.000 0.853 186 D CB 0.792 41.651 40.800 0.099 0.000 0.967 186 D HN 0.249 nan 8.370 nan 0.000 0.496 187 L N 0.326 121.631 121.223 0.137 0.000 2.466 187 L HA 0.476 4.814 4.340 -0.003 0.000 0.258 187 L C -2.041 174.820 176.870 -0.015 0.000 0.973 187 L CA -0.768 54.109 54.840 0.061 0.000 0.826 187 L CB 2.858 44.945 42.059 0.047 0.000 1.372 187 L HN -0.186 nan 8.230 nan 0.000 0.409 188 L N 4.945 126.114 121.223 -0.090 0.000 2.409 188 L HA 0.775 5.113 4.340 -0.003 0.000 0.272 188 L C -1.840 174.895 176.870 -0.226 0.000 0.980 188 L CA -0.551 54.165 54.840 -0.208 0.000 0.826 188 L CB 2.015 43.924 42.059 -0.250 0.000 1.268 188 L HN 0.493 nan 8.230 nan 0.000 0.407 189 V N 4.980 124.766 119.914 -0.214 0.000 2.540 189 V HA 0.944 5.062 4.120 -0.003 0.000 0.302 189 V C -0.723 175.265 176.094 -0.178 0.000 1.035 189 V CA 0.192 62.384 62.300 -0.180 0.000 0.873 189 V CB 1.688 33.440 31.823 -0.119 0.000 0.992 189 V HN 0.957 nan 8.190 nan 0.000 0.428 190 A N 5.163 127.892 122.820 -0.151 0.000 2.414 190 A HA 0.616 4.934 4.320 -0.003 0.000 0.286 190 A C -0.868 176.735 177.584 0.031 0.000 1.073 190 A CA -0.586 51.413 52.037 -0.063 0.000 0.727 190 A CB 1.121 20.112 19.000 -0.015 0.000 1.215 190 A HN 0.763 nan 8.150 nan 0.000 0.430 191 N N 3.609 122.269 118.700 -0.066 0.000 2.678 191 N HA 0.564 5.302 4.740 -0.003 0.000 0.231 191 N C -0.249 175.150 175.510 -0.185 0.000 1.038 191 N CA -0.061 52.922 53.050 -0.112 0.000 0.932 191 N CB 0.082 38.428 38.487 -0.235 0.000 1.176 191 N HN 0.665 nan 8.380 nan 0.000 0.511 192 L N 1.958 123.093 121.223 -0.146 0.000 2.801 192 L HA 0.579 4.917 4.340 -0.003 0.000 0.220 192 L C -0.887 175.924 176.870 -0.097 0.000 1.608 192 L CA -0.742 53.934 54.840 -0.274 0.000 2.712 192 L CB 0.036 41.738 42.059 -0.595 0.000 2.517 192 L HN 0.344 nan 8.230 nan 0.000 0.812 193 Y N -2.726 117.400 120.300 -0.289 0.000 2.592 193 Y HA 0.686 5.234 4.550 -0.003 0.000 0.334 193 Y C 0.431 176.320 175.900 -0.020 0.000 1.136 193 Y CA -0.802 57.266 58.100 -0.054 0.000 1.042 193 Y CB 0.845 39.294 38.460 -0.019 0.000 1.325 193 Y HN 0.317 nan 8.280 nan 0.000 0.457 194 A N 1.355 124.365 122.820 0.316 0.000 1.894 194 A HA -0.309 4.009 4.320 -0.003 0.000 0.220 194 A C 1.665 179.344 177.584 0.159 0.000 1.237 194 A CA 2.790 54.980 52.037 0.255 0.000 0.660 194 A CB -0.891 18.233 19.000 0.206 0.000 0.835 194 A HN 0.954 nan 8.150 nan 0.000 0.461 195 E N -0.865 119.482 120.200 0.244 0.000 2.085 195 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 195 E C 1.909 178.492 176.600 -0.028 0.000 0.994 195 E CA 1.229 57.729 56.400 0.166 0.000 0.801 195 E CB -0.361 29.511 29.700 0.288 0.000 0.743 195 E HN 0.520 nan 8.360 nan 0.000 0.453 196 L N 0.425 121.405 121.223 -0.405 0.000 2.056 196 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 196 L C 1.937 178.576 176.870 -0.384 0.000 1.078 196 L CA 1.879 56.375 54.840 -0.574 0.000 0.749 196 L CB -0.546 40.800 42.059 -1.190 0.000 0.901 196 L HN 0.227 nan 8.230 nan 0.000 0.433 197 H N -0.186 118.726 119.070 -0.262 0.000 2.319 197 H HA -0.084 4.470 4.556 -0.003 0.000 0.299 197 H C 2.177 177.379 175.328 -0.211 0.000 1.092 197 H CA 1.464 57.436 56.048 -0.126 0.000 1.302 197 H CB -0.613 29.153 29.762 0.007 0.000 1.373 197 H HN 0.485 nan 8.280 nan 0.000 0.497 198 A N 1.231 124.044 122.820 -0.012 0.000 1.892 198 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 198 A C 2.707 180.223 177.584 -0.113 0.000 1.188 198 A CA 2.330 54.336 52.037 -0.052 0.000 0.631 198 A CB -0.932 18.062 19.000 -0.011 0.000 0.822 198 A HN 0.468 nan 8.150 nan 0.000 0.447 199 A N -1.545 121.195 122.820 -0.134 0.000 2.014 199 A HA 0.174 4.492 4.320 -0.003 0.000 0.218 199 A C 1.845 179.294 177.584 -0.224 0.000 1.163 199 A CA 1.417 53.368 52.037 -0.142 0.000 0.652 199 A CB -0.307 18.625 19.000 -0.113 0.000 0.808 199 A HN 0.390 nan 8.150 nan 0.000 0.449 200 L N -0.924 120.068 121.223 -0.385 0.000 2.446 200 L HA 0.182 4.520 4.340 -0.003 0.000 0.219 200 L C 2.715 179.098 176.870 -0.813 0.000 1.116 200 L CA 1.001 55.453 54.840 -0.647 0.000 0.844 200 L CB -0.875 40.609 42.059 -0.959 0.000 0.970 200 L HN 0.360 nan 8.230 nan 0.000 0.457 201 A N 0.887 123.364 122.820 -0.572 0.000 1.923 201 A HA -0.260 4.058 4.320 -0.003 0.000 0.222 201 A C 0.051 177.637 177.584 0.004 0.000 1.258 201 A CA 2.554 54.447 52.037 -0.239 0.000 0.670 201 A CB -2.046 16.896 19.000 -0.097 0.000 0.834 201 A HN 0.309 nan 8.150 nan 0.000 0.470 202 P HA -0.139 nan 4.420 nan 0.000 0.215 202 P C 1.563 178.894 177.300 0.050 0.000 1.157 202 P CA 1.609 64.723 63.100 0.025 0.000 0.868 202 P CB -0.129 31.559 31.700 -0.019 0.000 0.788 203 R N -1.770 118.721 120.500 -0.015 0.000 2.092 203 R HA -0.103 4.235 4.340 -0.003 0.000 0.231 203 R C 2.519 178.941 176.300 0.204 0.000 1.119 203 R CA 1.192 57.322 56.100 0.049 0.000 0.970 203 R CB -0.859 29.438 30.300 -0.005 0.000 0.864 203 R HN 0.334 nan 8.270 nan 0.000 0.440 204 Y N 0.039 120.414 120.300 0.125 0.000 2.151 204 Y HA -0.346 4.203 4.550 -0.003 0.000 0.284 204 Y C 2.674 178.770 175.900 0.326 0.000 1.166 204 Y CA 0.974 59.181 58.100 0.179 0.000 1.163 204 Y CB -0.131 38.385 38.460 0.093 0.000 0.974 204 Y HN 0.104 nan 8.280 nan 0.000 0.511 205 R N 0.924 121.733 120.500 0.514 0.000 2.081 205 R HA -0.189 4.149 4.340 -0.003 0.000 0.235 205 R C 1.729 178.093 176.300 0.106 0.000 1.131 205 R CA 1.956 58.159 56.100 0.172 0.000 0.960 205 R CB -0.127 30.127 30.300 -0.077 0.000 0.856 205 R HN 0.433 nan 8.270 nan 0.000 0.436 206 E N -0.477 119.798 120.200 0.125 0.000 2.274 206 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 206 E C 1.689 178.372 176.600 0.138 0.000 0.996 206 E CA 0.769 57.226 56.400 0.094 0.000 0.840 206 E CB 0.080 29.826 29.700 0.077 0.000 0.772 206 E HN 0.429 nan 8.360 nan 0.000 0.491 207 A N 0.852 123.799 122.820 0.212 0.000 2.067 207 A HA 0.044 4.362 4.320 -0.003 0.000 0.217 207 A C 0.982 178.755 177.584 0.316 0.000 1.156 207 A CA 0.492 52.705 52.037 0.294 0.000 0.683 207 A CB -0.082 19.106 19.000 0.313 0.000 0.808 207 A HN 0.062 nan 8.150 nan 0.000 0.455 208 L N 0.199 121.557 121.223 0.225 0.000 2.331 208 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 208 L C 0.277 177.204 176.870 0.096 0.000 1.022 208 L CA -1.240 53.712 54.840 0.186 0.000 0.812 208 L CB 1.798 43.974 42.059 0.194 0.000 1.257 208 L HN 0.164 nan 8.230 nan 0.000 0.435 209 V N -0.222 119.738 119.914 0.076 0.000 3.185 209 V HA 0.357 4.475 4.120 -0.003 0.000 0.305 209 V C -2.359 173.749 176.094 0.024 0.000 1.090 209 V CA -1.822 60.498 62.300 0.033 0.000 1.107 209 V CB -0.069 31.770 31.823 0.025 0.000 1.061 209 V HN 0.556 nan 8.190 nan 0.000 0.480 210 P HA 0.325 nan 4.420 nan 0.000 0.267 210 P C 0.843 178.150 177.300 0.011 0.000 1.205 210 P CA 1.748 64.844 63.100 -0.008 0.000 0.765 210 P CB 0.713 32.405 31.700 -0.013 0.000 0.828 211 G N 2.066 110.874 108.800 0.013 0.000 2.176 211 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.253 211 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.253 211 G C 0.661 175.599 174.900 0.063 0.000 0.979 211 G CA -0.205 44.917 45.100 0.037 0.000 0.641 211 G HN 0.867 nan 8.290 nan 0.000 0.530 212 G N -0.679 108.165 108.800 0.073 0.000 2.684 212 G HA2 0.522 4.481 3.960 -0.003 0.000 0.255 212 G HA3 0.522 4.481 3.960 -0.003 0.000 0.255 212 G C 0.095 175.073 174.900 0.130 0.000 1.219 212 G CA -0.364 44.797 45.100 0.103 0.000 0.901 212 G HN 0.366 nan 8.290 nan 0.000 0.548 213 R N -0.859 119.706 120.500 0.108 0.000 2.711 213 R HA 0.680 5.019 4.340 -0.003 0.000 0.284 213 R C -0.595 175.713 176.300 0.014 0.000 0.968 213 R CA -0.832 55.306 56.100 0.063 0.000 0.924 213 R CB 1.851 32.153 30.300 0.003 0.000 1.162 213 R HN 0.636 nan 8.270 nan 0.000 0.465 214 A N 3.428 126.218 122.820 -0.051 0.000 2.332 214 A HA 0.581 4.899 4.320 -0.003 0.000 0.300 214 A C -0.765 176.679 177.584 -0.234 0.000 1.153 214 A CA -0.684 51.230 52.037 -0.205 0.000 0.764 214 A CB 0.753 19.528 19.000 -0.375 0.000 1.174 214 A HN 0.538 nan 8.150 nan 0.000 0.467 215 L N 4.130 125.200 121.223 -0.254 0.000 2.295 215 L HA 0.414 4.752 4.340 -0.003 0.000 0.281 215 L C -1.143 175.583 176.870 -0.240 0.000 1.018 215 L CA -0.778 53.931 54.840 -0.218 0.000 0.841 215 L CB 1.024 42.991 42.059 -0.153 0.000 1.218 215 L HN 0.431 nan 8.230 nan 0.000 0.424 216 L N 2.581 123.647 121.223 -0.262 0.000 2.307 216 L HA 0.710 5.048 4.340 -0.003 0.000 0.284 216 L C 0.278 177.027 176.870 -0.202 0.000 1.023 216 L CA 0.075 54.662 54.840 -0.422 0.000 0.810 216 L CB 1.277 42.839 42.059 -0.830 0.000 1.231 216 L HN 0.511 nan 8.230 nan 0.000 0.423 217 T N 0.088 114.628 114.554 -0.023 0.000 2.654 217 T HA 0.644 4.992 4.350 -0.003 0.000 0.289 217 T C 0.397 175.238 174.700 0.235 0.000 1.062 217 T CA 0.287 62.448 62.100 0.103 0.000 1.041 217 T CB 1.537 70.436 68.868 0.051 0.000 1.417 217 T HN 0.955 nan 8.240 nan 0.000 0.510 218 G N 0.806 109.721 108.800 0.192 0.000 2.132 218 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.234 218 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.234 218 G C -0.001 175.182 174.900 0.473 0.000 0.989 218 G CA 0.248 45.456 45.100 0.181 0.000 0.676 218 G HN 0.768 nan 8.290 nan 0.000 0.522 219 I N 1.157 122.006 120.570 0.464 0.000 2.315 219 I HA 0.403 4.572 4.170 -0.003 0.000 0.291 219 I C 0.932 177.205 176.117 0.260 0.000 1.006 219 I CA -0.833 60.680 61.300 0.355 0.000 1.265 219 I CB 1.188 39.328 38.000 0.234 0.000 1.387 219 I HN -0.041 nan 8.210 nan 0.000 0.475 220 L N 6.799 128.065 121.223 0.072 0.000 2.397 220 L HA 0.206 4.544 4.340 -0.003 0.000 0.271 220 L C 1.519 178.330 176.870 -0.098 0.000 1.148 220 L CA -0.220 54.489 54.840 -0.219 0.000 0.825 220 L CB 0.738 42.639 42.059 -0.262 0.000 1.117 220 L HN 0.609 nan 8.230 nan 0.000 0.456 221 K N 1.229 121.545 120.400 -0.139 0.000 2.089 221 K HA -0.220 4.098 4.320 -0.003 0.000 0.210 221 K C 1.272 177.848 176.600 -0.040 0.000 1.048 221 K CA 2.060 58.307 56.287 -0.067 0.000 0.926 221 K CB -0.092 32.359 32.500 -0.082 0.000 0.714 221 K HN 0.771 nan 8.250 nan 0.000 0.448 222 D N -0.438 119.927 120.400 -0.058 0.000 2.352 222 D HA -0.097 4.542 4.640 -0.003 0.000 0.232 222 D C 0.760 177.055 176.300 -0.007 0.000 1.055 222 D CA 0.502 54.483 54.000 -0.031 0.000 0.891 222 D CB 0.226 41.001 40.800 -0.041 0.000 0.897 222 D HN 0.100 nan 8.370 nan 0.000 0.529 223 R N -0.663 119.841 120.500 0.008 0.000 2.549 223 R HA 0.361 4.700 4.340 -0.003 0.000 0.344 223 R C 1.793 178.128 176.300 0.059 0.000 0.979 223 R CA 0.406 56.529 56.100 0.039 0.000 1.140 223 R CB 0.692 31.028 30.300 0.060 0.000 1.377 223 R HN 0.102 nan 8.270 nan 0.000 0.541 224 A N 1.939 124.789 122.820 0.050 0.000 1.933 224 A HA -0.021 4.298 4.320 -0.003 0.000 0.218 224 A C -0.668 176.954 177.584 0.064 0.000 1.175 224 A CA 1.193 53.268 52.037 0.064 0.000 0.628 224 A CB -0.932 18.100 19.000 0.053 0.000 0.814 224 A HN 0.096 nan 8.150 nan 0.000 0.444 225 P HA -0.167 nan 4.420 nan 0.000 0.216 225 P C 1.419 178.744 177.300 0.043 0.000 1.150 225 P CA 0.895 64.021 63.100 0.044 0.000 0.843 225 P CB -0.167 31.552 31.700 0.032 0.000 0.787 226 L N -1.351 119.898 121.223 0.043 0.000 2.013 226 L HA -0.189 4.150 4.340 -0.003 0.000 0.212 226 L C 2.314 179.202 176.870 0.030 0.000 1.073 226 L CA 1.549 56.411 54.840 0.038 0.000 0.753 226 L CB -1.210 40.880 42.059 0.051 0.000 0.890 226 L HN -0.093 nan 8.230 nan 0.000 0.432 227 V N -0.637 119.303 119.914 0.043 0.000 2.323 227 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 227 V C 2.565 178.654 176.094 -0.009 0.000 1.041 227 V CA 1.476 63.783 62.300 0.013 0.000 1.025 227 V CB -0.687 31.165 31.823 0.049 0.000 0.656 227 V HN 0.370 nan 8.190 nan 0.000 0.451 228 R N 0.123 120.670 120.500 0.077 0.000 2.096 228 R HA -0.258 4.081 4.340 -0.003 0.000 0.240 228 R C 2.402 178.734 176.300 0.053 0.000 1.139 228 R CA 2.144 58.317 56.100 0.122 0.000 0.952 228 R CB -0.434 29.937 30.300 0.120 0.000 0.854 228 R HN 0.668 nan 8.270 nan 0.000 0.436 229 E N 0.496 120.717 120.200 0.035 0.000 2.038 229 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 229 E C 2.010 178.611 176.600 0.002 0.000 1.000 229 E CA 1.329 57.743 56.400 0.023 0.000 0.803 229 E CB -0.072 29.641 29.700 0.021 0.000 0.750 229 E HN 0.369 nan 8.360 nan 0.000 0.448 230 A N 0.768 123.575 122.820 -0.021 0.000 1.902 230 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 230 A C 2.165 179.718 177.584 -0.053 0.000 1.181 230 A CA 1.653 53.668 52.037 -0.037 0.000 0.623 230 A CB -0.407 18.561 19.000 -0.053 0.000 0.818 230 A HN 0.282 nan 8.150 nan 0.000 0.443 231 M N -0.329 119.182 119.600 -0.149 0.000 2.067 231 M HA -0.084 4.395 4.480 -0.003 0.000 0.260 231 M C 2.581 178.898 176.300 0.028 0.000 1.069 231 M CA 1.631 56.791 55.300 -0.233 0.000 1.117 231 M CB -1.737 30.309 32.600 -0.923 0.000 1.334 231 M HN 0.465 nan 8.290 nan 0.000 0.407 232 A N 0.371 123.212 122.820 0.035 0.000 1.873 232 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 232 A C 2.410 180.037 177.584 0.073 0.000 1.193 232 A CA 2.280 54.374 52.037 0.095 0.000 0.629 232 A CB -1.651 17.400 19.000 0.086 0.000 0.826 232 A HN 0.547 nan 8.150 nan 0.000 0.447 233 G N -0.933 107.895 108.800 0.047 0.000 2.479 233 G HA2 0.042 4.001 3.960 -0.003 0.000 0.220 233 G HA3 0.042 4.001 3.960 -0.003 0.000 0.220 233 G C 1.299 176.223 174.900 0.040 0.000 1.115 233 G CA 1.213 46.333 45.100 0.034 0.000 0.757 233 G HN 0.991 nan 8.290 nan 0.000 0.560 234 A N -0.416 122.454 122.820 0.083 0.000 2.337 234 A HA 0.506 4.824 4.320 -0.003 0.000 0.227 234 A C 1.917 179.512 177.584 0.018 0.000 1.259 234 A CA 1.077 53.176 52.037 0.104 0.000 0.870 234 A CB -0.450 18.703 19.000 0.254 0.000 0.927 234 A HN 1.524 nan 8.150 nan 0.000 0.497 235 G N -1.683 107.126 108.800 0.014 0.000 2.143 235 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.249 235 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.249 235 G C -0.006 174.832 174.900 -0.102 0.000 0.981 235 G CA 0.278 45.337 45.100 -0.068 0.000 0.665 235 G HN 0.342 nan 8.290 nan 0.000 0.528 236 F N 0.169 120.124 119.950 0.008 0.000 2.370 236 F HA 0.680 5.206 4.527 -0.003 0.000 0.324 236 F C 1.041 176.911 175.800 0.117 0.000 1.116 236 F CA -0.426 57.604 58.000 0.050 0.000 1.123 236 F CB 0.956 39.950 39.000 -0.010 0.000 1.238 236 F HN 0.139 nan 8.300 nan 0.000 0.536 237 R N 2.616 123.346 120.500 0.383 0.000 2.494 237 R HA 0.491 4.830 4.340 -0.003 0.000 0.305 237 R C -3.036 173.439 176.300 0.290 0.000 0.959 237 R CA -1.963 54.298 56.100 0.269 0.000 0.864 237 R CB 1.583 31.974 30.300 0.151 0.000 1.159 237 R HN 0.225 nan 8.270 nan 0.000 0.446 238 P HA 0.033 nan 4.420 nan 0.000 0.268 238 P C -0.355 176.882 177.300 -0.106 0.000 1.204 238 P CA 0.081 63.131 63.100 -0.083 0.000 0.768 238 P CB 0.709 32.397 31.700 -0.021 0.000 0.842 239 L N 1.444 122.532 121.223 -0.225 0.000 2.806 239 L HA 0.359 4.697 4.340 -0.003 0.000 0.242 239 L C 0.812 177.647 176.870 -0.058 0.000 1.068 239 L CA 0.298 55.087 54.840 -0.085 0.000 0.923 239 L CB 0.490 42.530 42.059 -0.032 0.000 1.364 239 L HN 0.390 nan 8.230 nan 0.000 0.511 240 E N 0.426 120.542 120.200 -0.141 0.000 2.380 240 E HA 0.290 4.638 4.350 -0.003 0.000 0.281 240 E C -1.556 174.973 176.600 -0.118 0.000 0.999 240 E CA -0.410 55.953 56.400 -0.062 0.000 0.800 240 E CB 2.115 31.861 29.700 0.077 0.000 1.228 240 E HN 0.011 nan 8.360 nan 0.000 0.436 241 E N 0.849 121.012 120.200 -0.062 0.000 2.288 241 E HA 0.778 5.126 4.350 -0.003 0.000 0.268 241 E C -1.394 175.203 176.600 -0.005 0.000 0.885 241 E CA -1.117 55.254 56.400 -0.049 0.000 0.767 241 E CB 2.210 31.886 29.700 -0.040 0.000 1.220 241 E HN 0.510 nan 8.360 nan 0.000 0.427 242 A N 0.964 123.793 122.820 0.015 0.000 2.604 242 A HA 0.848 5.166 4.320 -0.003 0.000 0.295 242 A C -1.697 175.923 177.584 0.060 0.000 1.067 242 A CA -0.256 51.803 52.037 0.037 0.000 0.683 242 A CB 1.877 20.904 19.000 0.046 0.000 1.281 242 A HN 0.633 nan 8.150 nan 0.000 0.407 243 A N 0.452 123.313 122.820 0.069 0.000 2.594 243 A HA 0.910 5.228 4.320 -0.003 0.000 0.291 243 A C -0.952 176.694 177.584 0.103 0.000 1.105 243 A CA -0.155 51.940 52.037 0.095 0.000 0.694 243 A CB 1.599 20.638 19.000 0.065 0.000 1.291 243 A HN 1.164 nan 8.150 nan 0.000 0.410 244 E N 0.317 120.604 120.200 0.144 0.000 2.367 244 E HA 0.476 4.824 4.350 -0.003 0.000 0.292 244 E C 0.326 177.029 176.600 0.172 0.000 0.900 244 E CA 0.347 56.830 56.400 0.138 0.000 0.807 244 E CB 1.072 30.861 29.700 0.149 0.000 1.337 244 E HN 2.386 nan 8.360 nan 0.000 0.394 245 G N 3.872 112.733 108.800 0.101 0.000 2.547 245 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.271 245 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.271 245 G C 0.489 175.382 174.900 -0.011 0.000 1.209 245 G CA 0.242 45.385 45.100 0.071 0.000 0.959 245 G HN 0.593 nan 8.290 nan 0.000 0.563 246 E N 0.426 120.529 120.200 -0.162 0.000 2.494 246 E HA 0.116 4.464 4.350 -0.003 0.000 0.193 246 E C 0.176 176.460 176.600 -0.528 0.000 1.074 246 E CA 0.323 56.499 56.400 -0.373 0.000 0.867 246 E CB 0.080 29.467 29.700 -0.521 0.000 0.924 246 E HN 0.381 nan 8.360 nan 0.000 0.502 247 W N 0.671 122.022 121.300 0.084 0.000 2.496 247 W HA 0.370 5.028 4.660 -0.003 0.000 0.327 247 W C 0.219 176.785 176.519 0.078 0.000 1.086 247 W CA -0.868 56.540 57.345 0.106 0.000 1.222 247 W CB 1.158 30.718 29.460 0.167 0.000 1.304 247 W HN -0.302 nan 8.180 nan 0.000 0.547 248 V N 2.470 122.559 119.914 0.291 0.000 3.078 248 V HA 0.779 4.897 4.120 -0.003 0.000 0.311 248 V C -1.779 174.409 176.094 0.156 0.000 1.138 248 V CA -1.445 60.958 62.300 0.172 0.000 1.007 248 V CB 1.803 33.683 31.823 0.095 0.000 1.045 248 V HN 0.614 nan 8.190 nan 0.000 0.432 249 L N 3.775 125.053 121.223 0.091 0.000 2.365 249 L HA 0.739 5.078 4.340 -0.003 0.000 0.273 249 L C -1.496 175.367 176.870 -0.013 0.000 1.000 249 L CA -0.679 54.186 54.840 0.043 0.000 0.819 249 L CB 1.654 43.736 42.059 0.038 0.000 1.284 249 L HN 0.801 nan 8.230 nan 0.000 0.418 250 L N 5.402 126.595 121.223 -0.050 0.000 2.325 250 L HA 0.715 5.053 4.340 -0.003 0.000 0.281 250 L C -0.222 176.493 176.870 -0.258 0.000 1.004 250 L CA -0.556 54.197 54.840 -0.144 0.000 0.823 250 L CB 1.798 43.879 42.059 0.036 0.000 1.236 250 L HN 0.732 nan 8.230 nan 0.000 0.415 251 A N 3.591 126.150 122.820 -0.435 0.000 2.292 251 A HA 0.785 5.103 4.320 -0.003 0.000 0.319 251 A C -1.433 175.763 177.584 -0.647 0.000 1.206 251 A CA -0.213 51.553 52.037 -0.453 0.000 0.835 251 A CB 0.454 19.173 19.000 -0.469 0.000 1.164 251 A HN 0.576 nan 8.150 nan 0.000 0.505 252 Y N 0.423 120.585 120.300 -0.229 0.000 2.536 252 Y HA 0.626 5.174 4.550 -0.003 0.000 0.347 252 Y C 0.793 176.711 175.900 0.030 0.000 1.000 252 Y CA -0.485 57.563 58.100 -0.088 0.000 1.051 252 Y CB 2.446 40.811 38.460 -0.158 0.000 1.259 252 Y HN 0.828 nan 8.280 nan 0.000 0.468 253 G N 1.756 110.739 108.800 0.306 0.000 2.420 253 G HA2 0.639 4.597 3.960 -0.003 0.000 0.331 253 G HA3 0.639 4.597 3.960 -0.003 0.000 0.331 253 G C -1.298 173.791 174.900 0.315 0.000 1.168 253 G CA -0.709 44.537 45.100 0.243 0.000 0.936 253 G HN 0.513 nan 8.290 nan 0.000 0.479 254 R N 0.000 120.607 120.500 0.178 0.000 2.786 254 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 254 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 254 R CB 0.000 30.168 30.300 -0.220 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535