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 2h6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEPP XXXXXXXXXX DATA SEQUENCE XXXXEVVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIK 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 1.591 121.513 119.914 0.014 0.000 2.739 2 V HA 0.525 4.645 4.120 -0.000 0.000 0.293 2 V C -0.719 175.382 176.094 0.011 0.000 1.199 2 V CA -0.545 61.764 62.300 0.016 0.000 0.931 2 V CB 2.717 34.541 31.823 0.002 0.000 1.052 2 V HN 0.364 nan 8.190 nan 0.000 0.441 3 I N 5.212 125.797 120.570 0.025 0.000 2.411 3 I HA 0.550 4.720 4.170 -0.000 0.000 0.284 3 I C -0.817 175.322 176.117 0.037 0.000 1.012 3 I CA -0.835 60.480 61.300 0.025 0.000 1.119 3 I CB 2.098 40.117 38.000 0.032 0.000 1.261 3 I HN 0.282 nan 8.210 nan 0.000 0.448 4 V N 7.540 127.464 119.914 0.016 0.000 2.409 4 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 4 V C 0.018 176.147 176.094 0.058 0.000 1.020 4 V CA -0.468 61.843 62.300 0.018 0.000 0.848 4 V CB 2.056 33.822 31.823 -0.094 0.000 0.990 4 V HN 0.479 nan 8.190 nan 0.000 0.430 5 I N 4.436 125.078 120.570 0.120 0.000 2.307 5 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 5 I C 0.181 176.456 176.117 0.263 0.000 1.021 5 I CA -0.257 61.141 61.300 0.163 0.000 1.224 5 I CB 1.034 39.148 38.000 0.190 0.000 1.376 5 I HN 0.520 nan 8.210 nan 0.000 0.470 6 N N 5.042 123.861 118.700 0.198 0.000 2.458 6 N HA 0.099 4.839 4.740 -0.000 0.000 0.270 6 N C 0.190 175.896 175.510 0.327 0.000 1.102 6 N CA 0.195 53.378 53.050 0.221 0.000 0.967 6 N CB 0.643 39.209 38.487 0.130 0.000 1.078 6 N HN 0.300 nan 8.380 nan 0.000 0.471 7 Y N 3.253 123.572 120.300 0.031 0.000 2.490 7 Y HA 0.139 4.689 4.550 -0.000 0.000 0.285 7 Y C 1.449 177.413 175.900 0.107 0.000 1.117 7 Y CA 0.106 58.249 58.100 0.072 0.000 1.262 7 Y CB -0.167 38.302 38.460 0.015 0.000 1.043 7 Y HN 0.570 nan 8.280 nan 0.000 0.553 8 K N -0.666 119.814 120.400 0.134 0.000 1.699 8 K HA -0.301 4.019 4.320 -0.000 0.000 0.127 8 K C 0.636 177.180 176.600 -0.094 0.000 1.157 8 K CA 2.228 58.477 56.287 -0.062 0.000 0.341 8 K CB -1.643 30.763 32.500 -0.157 0.000 0.645 8 K HN 0.362 nan 8.250 nan 0.000 0.848 9 T N -2.025 112.382 114.554 -0.244 0.000 3.516 9 T HA 0.380 4.730 4.350 -0.000 0.000 0.300 9 T C -0.382 174.202 174.700 -0.193 0.000 0.995 9 T CA -0.552 61.443 62.100 -0.176 0.000 0.982 9 T CB -0.316 68.450 68.868 -0.170 0.000 1.199 9 T HN 0.316 nan 8.240 nan 0.000 0.481 10 Y N 1.848 122.140 120.300 -0.014 0.000 2.326 10 Y HA 0.341 4.891 4.550 -0.000 0.000 0.333 10 Y C 1.485 177.375 175.900 -0.018 0.000 1.240 10 Y CA -0.794 57.291 58.100 -0.024 0.000 1.365 10 Y CB 0.494 38.925 38.460 -0.048 0.000 1.289 10 Y HN 0.092 nan 8.280 nan 0.000 0.548 11 N N 0.665 119.453 118.700 0.146 0.000 2.459 11 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 11 N C 0.374 175.921 175.510 0.061 0.000 1.046 11 N CA 0.730 53.827 53.050 0.078 0.000 0.904 11 N CB -0.063 38.457 38.487 0.055 0.000 0.964 11 N HN 0.633 nan 8.380 nan 0.000 0.444 12 E N -0.502 119.736 120.200 0.063 0.000 2.463 12 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 12 E C 0.263 176.833 176.600 -0.051 0.000 1.083 12 E CA 0.108 56.500 56.400 -0.012 0.000 0.872 12 E CB 0.153 29.810 29.700 -0.071 0.000 0.966 12 E HN 0.364 nan 8.360 nan 0.000 0.491 13 S N -0.992 114.713 115.700 0.008 0.000 3.067 13 S HA 0.261 4.731 4.470 -0.000 0.000 0.253 13 S C 0.112 174.799 174.600 0.146 0.000 0.942 13 S CA -0.578 57.622 58.200 -0.000 0.000 1.197 13 S CB -0.159 62.978 63.200 -0.106 0.000 1.143 13 S HN 0.019 nan 8.310 nan 0.000 0.638 14 I N 2.726 123.354 120.570 0.096 0.000 2.353 14 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 14 I C 1.419 177.582 176.117 0.076 0.000 0.992 14 I CA 0.252 61.607 61.300 0.091 0.000 1.268 14 I CB 0.890 38.928 38.000 0.064 0.000 1.387 14 I HN 0.486 nan 8.210 nan 0.000 0.478 15 G N 5.586 114.431 108.800 0.075 0.000 2.591 15 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.298 15 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.298 15 G C 0.646 175.583 174.900 0.062 0.000 1.195 15 G CA 0.862 45.996 45.100 0.058 0.000 0.989 15 G HN 0.679 nan 8.290 nan 0.000 0.551 16 N N 0.643 119.371 118.700 0.046 0.000 2.289 16 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 16 N C 2.271 177.808 175.510 0.045 0.000 1.016 16 N CA 1.633 54.708 53.050 0.041 0.000 0.872 16 N CB -0.197 38.307 38.487 0.028 0.000 0.973 16 N HN 0.569 nan 8.380 nan 0.000 0.433 17 R N -0.353 120.173 120.500 0.043 0.000 2.092 17 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 17 R C 2.198 178.525 176.300 0.045 0.000 1.119 17 R CA 1.342 57.459 56.100 0.029 0.000 0.970 17 R CB -0.453 29.857 30.300 0.016 0.000 0.864 17 R HN 0.261 nan 8.270 nan 0.000 0.440 18 G N 0.186 109.055 108.800 0.115 0.000 2.511 18 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 18 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 18 G C 1.319 176.389 174.900 0.283 0.000 1.133 18 G CA -0.100 45.169 45.100 0.281 0.000 0.792 18 G HN 0.185 nan 8.290 nan 0.000 0.539 19 L N -0.108 121.202 121.223 0.145 0.000 2.109 19 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 19 L C 2.625 179.543 176.870 0.079 0.000 1.086 19 L CA 0.893 55.791 54.840 0.097 0.000 0.760 19 L CB -0.025 42.068 42.059 0.057 0.000 0.910 19 L HN 0.096 nan 8.230 nan 0.000 0.437 20 E N 0.174 120.411 120.200 0.061 0.000 2.150 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 20 E C 2.194 178.816 176.600 0.038 0.000 0.985 20 E CA 1.066 57.488 56.400 0.037 0.000 0.814 20 E CB 0.035 29.746 29.700 0.018 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.565 121.164 120.570 0.049 0.000 2.546 21 I HA -0.146 4.024 4.170 -0.000 0.000 0.255 21 I C 2.349 178.527 176.117 0.102 0.000 1.163 21 I CA 0.694 62.014 61.300 0.034 0.000 1.457 21 I CB -0.525 37.438 38.000 -0.062 0.000 1.092 21 I HN -0.045 nan 8.210 nan 0.000 0.434 22 A N 2.453 125.363 122.820 0.150 0.000 1.872 22 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 22 A C 2.333 179.959 177.584 0.069 0.000 1.187 22 A CA 1.407 53.521 52.037 0.128 0.000 0.614 22 A CB -0.432 18.630 19.000 0.104 0.000 0.826 22 A HN 0.453 nan 8.150 nan 0.000 0.442 23 K N -0.514 119.917 120.400 0.051 0.000 2.283 23 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 23 K C 1.509 178.125 176.600 0.027 0.000 1.048 23 K CA 1.006 57.312 56.287 0.032 0.000 0.948 23 K CB -0.274 32.241 32.500 0.025 0.000 0.742 23 K HN 0.352 nan 8.250 nan 0.000 0.458 24 I N 2.037 122.624 120.570 0.029 0.000 2.353 24 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 24 I C 2.509 178.640 176.117 0.023 0.000 1.119 24 I CA 1.059 62.370 61.300 0.019 0.000 1.417 24 I CB -1.115 36.891 38.000 0.010 0.000 1.078 24 I HN 0.192 nan 8.210 nan 0.000 0.421 25 A N 0.003 122.845 122.820 0.036 0.000 2.014 25 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 25 A C 2.313 179.919 177.584 0.035 0.000 1.163 25 A CA 1.163 53.225 52.037 0.040 0.000 0.652 25 A CB -0.473 18.567 19.000 0.065 0.000 0.808 25 A HN 0.467 nan 8.150 nan 0.000 0.449 26 E N -0.013 120.207 120.200 0.033 0.000 2.107 26 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 26 E C 2.196 178.807 176.600 0.018 0.000 0.982 26 E CA 1.349 57.764 56.400 0.025 0.000 0.809 26 E CB -0.012 29.701 29.700 0.021 0.000 0.756 26 E HN 0.420 nan 8.360 nan 0.000 0.459 27 K N 0.262 120.672 120.400 0.017 0.000 2.026 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 27 K C 2.151 178.758 176.600 0.011 0.000 1.048 27 K CA 1.319 57.614 56.287 0.012 0.000 0.929 27 K CB -0.974 31.532 32.500 0.010 0.000 0.713 27 K HN 0.316 nan 8.250 nan 0.000 0.439 28 V N -0.894 119.028 119.914 0.012 0.000 3.217 28 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 28 V C 2.237 178.339 176.094 0.013 0.000 1.135 28 V CA 2.124 64.431 62.300 0.011 0.000 1.142 28 V CB -0.542 31.287 31.823 0.010 0.000 0.754 28 V HN 0.488 nan 8.190 nan 0.000 0.484 29 S N 1.849 117.559 115.700 0.017 0.000 2.387 29 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 29 S C 1.945 176.553 174.600 0.014 0.000 1.026 29 S CA 1.483 59.694 58.200 0.018 0.000 0.972 29 S CB -0.282 62.931 63.200 0.022 0.000 0.814 29 S HN 0.960 nan 8.310 nan 0.000 0.477 30 E N -0.252 119.955 120.200 0.012 0.000 2.447 30 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 30 E C 1.457 178.062 176.600 0.008 0.000 1.028 30 E CA 0.261 56.666 56.400 0.009 0.000 0.876 30 E CB -0.075 29.630 29.700 0.008 0.000 0.885 30 E HN 0.522 nan 8.360 nan 0.000 0.500 31 E N 1.048 121.253 120.200 0.008 0.000 2.140 31 E HA -0.031 4.318 4.350 -0.000 0.000 0.191 31 E C 1.871 178.475 176.600 0.006 0.000 0.973 31 E CA 0.696 57.099 56.400 0.006 0.000 0.829 31 E CB 0.179 29.882 29.700 0.006 0.000 0.781 31 E HN 0.167 nan 8.360 nan 0.000 0.466 32 S N -0.760 114.945 115.700 0.008 0.000 2.439 32 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 32 S C 1.485 176.090 174.600 0.009 0.000 1.029 32 S CA 1.114 59.318 58.200 0.008 0.000 0.946 32 S CB 0.091 63.297 63.200 0.009 0.000 0.797 32 S HN 0.411 nan 8.310 nan 0.000 0.504 33 G N 0.635 109.441 108.800 0.010 0.000 2.136 33 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 33 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 33 G C -0.097 174.810 174.900 0.012 0.000 0.989 33 G CA 0.376 45.482 45.100 0.010 0.000 0.682 33 G HN 0.521 nan 8.290 nan 0.000 0.522 34 I N 1.602 122.180 120.570 0.015 0.000 2.362 34 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 34 I C 0.584 176.716 176.117 0.024 0.000 0.994 34 I CA -0.649 60.662 61.300 0.018 0.000 1.158 34 I CB 1.880 39.890 38.000 0.017 0.000 1.315 34 I HN 0.005 nan 8.210 nan 0.000 0.451 35 T N 7.291 121.862 114.554 0.029 0.000 2.784 35 T HA 0.373 4.723 4.350 -0.000 0.000 0.291 35 T C 0.063 174.793 174.700 0.050 0.000 0.942 35 T CA 0.255 62.379 62.100 0.039 0.000 1.161 35 T CB -0.264 68.630 68.868 0.044 0.000 0.885 35 T HN 0.263 nan 8.240 nan 0.000 0.534 36 I N 2.958 123.561 120.570 0.055 0.000 2.389 36 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 36 I C 0.884 177.058 176.117 0.095 0.000 0.999 36 I CA -0.778 60.563 61.300 0.067 0.000 1.129 36 I CB 1.720 39.753 38.000 0.055 0.000 1.288 36 I HN 0.674 nan 8.210 nan 0.000 0.444 37 G N 4.966 113.849 108.800 0.137 0.000 2.509 37 G HA2 0.754 4.714 3.960 -0.000 0.000 0.328 37 G HA3 0.754 4.714 3.960 -0.000 0.000 0.328 37 G C -0.693 174.323 174.900 0.194 0.000 1.194 37 G CA -0.524 44.701 45.100 0.208 0.000 0.967 37 G HN 0.510 nan 8.290 nan 0.000 0.488 38 V N -3.246 116.782 119.914 0.190 0.000 3.040 38 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 38 V C -0.148 175.971 176.094 0.042 0.000 1.115 38 V CA -0.955 61.414 62.300 0.115 0.000 0.998 38 V CB 1.742 33.572 31.823 0.011 0.000 1.042 38 V HN 1.505 nan 8.190 nan 0.000 0.433 39 A N 3.288 126.065 122.820 -0.072 0.000 2.978 39 A HA 0.865 5.185 4.320 -0.000 0.000 0.341 39 A C -2.693 174.679 177.584 -0.354 0.000 1.105 39 A CA -1.613 50.362 52.037 -0.102 0.000 0.819 39 A CB 0.083 19.091 19.000 0.013 0.000 1.080 39 A HN 0.726 nan 8.150 nan 0.000 0.476 40 P HA 0.209 nan 4.420 nan 0.000 0.275 40 P C -0.046 177.045 177.300 -0.348 0.000 1.266 40 P CA -0.266 62.446 63.100 -0.646 0.000 0.793 40 P CB 0.510 31.867 31.700 -0.571 0.000 1.074 41 Q N -0.483 119.183 119.800 -0.224 0.000 2.368 41 Q HA 0.164 4.504 4.340 -0.000 0.000 0.237 41 Q C 0.859 176.711 176.000 -0.247 0.000 0.987 41 Q CA -0.021 55.618 55.803 -0.275 0.000 0.896 41 Q CB 0.028 28.720 28.738 -0.078 0.000 1.241 41 Q HN 0.369 nan 8.270 nan 0.000 0.485 42 F N 0.164 120.116 119.950 0.004 0.000 2.147 42 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 42 F C 2.015 177.814 175.800 -0.001 0.000 1.084 42 F CA 1.159 59.160 58.000 0.002 0.000 1.268 42 F CB -0.500 38.508 39.000 0.013 0.000 1.009 42 F HN 0.450 nan 8.300 nan 0.000 0.486 43 V N -3.181 116.834 119.914 0.169 0.000 3.041 43 V HA -0.074 4.046 4.120 -0.000 0.000 0.260 43 V C 0.928 177.053 176.094 0.052 0.000 1.105 43 V CA 1.590 63.951 62.300 0.101 0.000 1.125 43 V CB -0.451 31.424 31.823 0.087 0.000 0.730 43 V HN 0.150 nan 8.190 nan 0.000 0.479 44 D N -0.154 120.259 120.400 0.022 0.000 2.369 44 D HA 0.260 4.900 4.640 -0.000 0.000 0.211 44 D C 1.894 178.172 176.300 -0.037 0.000 1.077 44 D CA 0.179 54.178 54.000 -0.003 0.000 0.842 44 D CB 0.431 41.230 40.800 -0.002 0.000 0.947 44 D HN 0.397 nan 8.370 nan 0.000 0.509 45 L N 1.261 122.461 121.223 -0.037 0.000 1.933 45 L HA -0.208 4.131 4.340 -0.000 0.000 0.220 45 L C 2.477 179.323 176.870 -0.040 0.000 1.078 45 L CA 1.670 56.478 54.840 -0.053 0.000 0.773 45 L CB -0.480 41.573 42.059 -0.011 0.000 0.890 45 L HN 0.098 nan 8.230 nan 0.000 0.434 46 R N 0.219 120.711 120.500 -0.014 0.000 2.328 46 R HA -0.154 4.186 4.340 -0.000 0.000 0.207 46 R C 1.933 178.225 176.300 -0.013 0.000 1.056 46 R CA 1.148 57.239 56.100 -0.014 0.000 1.016 46 R CB -0.494 29.805 30.300 -0.002 0.000 0.872 46 R HN 0.498 nan 8.270 nan 0.000 0.471 47 M N 0.609 120.202 119.600 -0.011 0.000 2.236 47 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 47 M C 1.130 177.424 176.300 -0.010 0.000 1.070 47 M CA 1.418 56.715 55.300 -0.004 0.000 1.137 47 M CB 0.169 32.772 32.600 0.005 0.000 1.378 47 M HN 0.143 nan 8.290 nan 0.000 0.426 48 I N -0.200 120.355 120.570 -0.025 0.000 2.480 48 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 48 I C 2.195 178.292 176.117 -0.034 0.000 1.124 48 I CA 0.651 61.935 61.300 -0.028 0.000 1.444 48 I CB -0.607 37.361 38.000 -0.053 0.000 1.098 48 I HN 0.064 nan 8.210 nan 0.000 0.428 49 V N 0.635 120.523 119.914 -0.044 0.000 2.392 49 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 49 V C 2.242 178.318 176.094 -0.031 0.000 1.059 49 V CA 1.870 64.142 62.300 -0.047 0.000 1.051 49 V CB -0.796 30.996 31.823 -0.052 0.000 0.658 49 V HN 0.477 nan 8.190 nan 0.000 0.455 50 E N -0.016 120.171 120.200 -0.021 0.000 2.216 50 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 50 E C 1.756 178.350 176.600 -0.010 0.000 0.988 50 E CA 0.900 57.292 56.400 -0.014 0.000 0.834 50 E CB -0.085 29.610 29.700 -0.009 0.000 0.772 50 E HN 0.628 nan 8.360 nan 0.000 0.479 51 N N 0.145 118.840 118.700 -0.008 0.000 2.482 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 51 N C 0.190 175.699 175.510 -0.002 0.000 1.039 51 N CA 0.381 53.429 53.050 -0.002 0.000 0.884 51 N CB 0.997 39.486 38.487 0.003 0.000 1.113 51 N HN -0.088 nan 8.380 nan 0.000 0.440 52 V N 1.949 121.860 119.914 -0.005 0.000 2.547 52 V HA 0.260 4.379 4.120 -0.000 0.000 0.299 52 V C 0.022 176.108 176.094 -0.012 0.000 1.040 52 V CA -0.893 61.405 62.300 -0.003 0.000 0.913 52 V CB 1.798 33.623 31.823 0.004 0.000 0.992 52 V HN 0.077 nan 8.190 nan 0.000 0.449 53 N N 3.482 122.177 118.700 -0.008 0.000 3.301 53 N HA 0.492 5.232 4.740 -0.000 0.000 0.289 53 N C -0.922 174.581 175.510 -0.011 0.000 1.343 53 N CA -0.346 52.696 53.050 -0.013 0.000 1.136 53 N CB -0.275 38.207 38.487 -0.008 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.599 117.959 120.570 -0.020 0.000 2.994 54 I HA 0.647 4.817 4.170 -0.000 0.000 0.306 54 I C -2.782 173.304 176.117 -0.052 0.000 1.195 54 I CA -2.837 58.454 61.300 -0.014 0.000 1.001 54 I CB 0.858 38.866 38.000 0.013 0.000 1.244 54 I HN -0.043 nan 8.210 nan 0.000 0.437 55 P HA 0.224 nan 4.420 nan 0.000 0.261 55 P C -0.897 176.249 177.300 -0.257 0.000 1.203 55 P CA 0.089 63.081 63.100 -0.180 0.000 0.767 55 P CB 0.376 32.057 31.700 -0.032 0.000 0.785 56 V N 5.930 125.609 119.914 -0.391 0.000 2.398 56 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 56 V C -0.375 175.449 176.094 -0.450 0.000 1.026 56 V CA -0.402 61.720 62.300 -0.296 0.000 0.868 56 V CB 0.448 32.156 31.823 -0.192 0.000 0.982 56 V HN 0.394 nan 8.190 nan 0.000 0.443 57 Y N 2.103 122.353 120.300 -0.083 0.000 2.468 57 Y HA 0.758 5.308 4.550 -0.000 0.000 0.342 57 Y C 0.529 176.374 175.900 -0.091 0.000 1.021 57 Y CA -0.770 57.294 58.100 -0.061 0.000 1.079 57 Y CB 1.752 40.190 38.460 -0.036 0.000 1.226 57 Y HN 0.707 nan 8.280 nan 0.000 0.460 58 A N 1.420 124.303 122.820 0.104 0.000 2.322 58 A HA 0.267 4.587 4.320 -0.000 0.000 0.269 58 A C 0.523 178.110 177.584 0.004 0.000 1.094 58 A CA -0.513 51.541 52.037 0.027 0.000 0.807 58 A CB 0.566 19.647 19.000 0.134 0.000 1.047 58 A HN 0.971 nan 8.150 nan 0.000 0.487 59 Q N -0.727 118.964 119.800 -0.182 0.000 2.424 59 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 59 Q C -0.328 175.777 176.000 0.175 0.000 0.933 59 Q CA 0.897 56.629 55.803 -0.118 0.000 0.929 59 Q CB 0.146 28.670 28.738 -0.356 0.000 1.037 59 Q HN 0.812 nan 8.270 nan 0.000 0.511 60 H N -1.387 117.831 119.070 0.247 0.000 3.020 60 H HA 0.396 4.951 4.556 -0.000 0.000 0.303 60 H C -2.026 173.486 175.328 0.307 0.000 1.332 60 H CA -0.637 55.595 56.048 0.307 0.000 1.282 60 H CB 0.755 30.732 29.762 0.359 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.633 123.766 120.570 -0.728 0.000 2.534 61 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 61 I C -0.834 174.892 176.117 -0.651 0.000 1.094 61 I CA -0.804 60.191 61.300 -0.508 0.000 1.055 61 I CB 1.746 39.644 38.000 -0.169 0.000 1.225 61 I HN 0.549 nan 8.210 nan 0.000 0.435 62 D N 4.157 124.294 120.400 -0.439 0.000 2.372 62 D HA 0.006 4.646 4.640 -0.000 0.000 0.243 62 D C 0.164 176.401 176.300 -0.104 0.000 1.121 62 D CA 0.183 54.101 54.000 -0.138 0.000 0.898 62 D CB 1.071 41.908 40.800 0.062 0.000 1.202 62 D HN 0.374 nan 8.370 nan 0.000 0.428 63 N N 2.246 120.913 118.700 -0.054 0.000 2.739 63 N HA 0.173 4.912 4.740 -0.000 0.000 0.266 63 N C -0.874 174.558 175.510 -0.130 0.000 1.168 63 N CA -0.166 52.844 53.050 -0.067 0.000 1.055 63 N CB -0.637 37.834 38.487 -0.028 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.430 119.034 120.570 -0.176 0.000 2.894 64 I HA 0.580 4.750 4.170 -0.000 0.000 0.302 64 I C -0.950 175.080 176.117 -0.144 0.000 1.188 64 I CA -1.159 59.957 61.300 -0.306 0.000 1.014 64 I CB 2.029 39.627 38.000 -0.671 0.000 1.242 64 I HN -0.042 nan 8.210 nan 0.000 0.430 65 N N 3.037 121.703 118.700 -0.058 0.000 2.443 65 N HA 0.453 5.193 4.740 -0.000 0.000 0.295 65 N C -2.619 172.944 175.510 0.088 0.000 1.076 65 N CA -1.391 51.672 53.050 0.022 0.000 0.919 65 N CB 1.404 39.913 38.487 0.037 0.000 1.176 65 N HN 0.434 nan 8.380 nan 0.000 0.487 66 P HA 0.038 nan 4.420 nan 0.000 0.255 66 P C 0.214 177.545 177.300 0.052 0.000 1.173 66 P CA 0.565 63.697 63.100 0.054 0.000 0.780 66 P CB 0.104 31.818 31.700 0.023 0.000 0.758 67 G N 1.481 110.315 108.800 0.056 0.000 2.725 67 G HA2 0.151 4.111 3.960 -0.000 0.000 0.098 67 G HA3 0.151 4.111 3.960 -0.000 0.000 0.098 67 G C -1.024 173.788 174.900 -0.147 0.000 1.188 67 G CA -0.373 44.697 45.100 -0.050 0.000 1.237 67 G HN 0.190 nan 8.290 nan 0.000 0.596 68 S N 1.785 117.268 115.700 -0.362 0.000 2.835 68 S HA 0.559 5.029 4.470 -0.000 0.000 0.286 68 S C -1.058 173.142 174.600 -0.666 0.000 1.194 68 S CA -0.359 57.616 58.200 -0.374 0.000 1.031 68 S CB -0.205 62.828 63.200 -0.278 0.000 1.216 68 S HN 0.448 nan 8.310 nan 0.000 0.502 69 H N 1.620 120.633 119.070 -0.094 0.000 2.808 69 H HA 0.184 4.740 4.556 -0.000 0.000 0.268 69 H C -0.471 174.870 175.328 0.022 0.000 1.306 69 H CA -0.504 55.438 56.048 -0.177 0.000 1.565 69 H CB 0.470 30.018 29.762 -0.356 0.000 1.632 69 H HN 0.295 nan 8.280 nan 0.000 0.525 70 T N 0.641 115.291 114.554 0.161 0.000 2.870 70 T HA 0.290 4.640 4.350 -0.000 0.000 0.300 70 T C 1.332 176.181 174.700 0.249 0.000 0.989 70 T CA 0.838 63.033 62.100 0.159 0.000 1.139 70 T CB 0.792 69.709 68.868 0.082 0.000 0.920 70 T HN 0.857 nan 8.240 nan 0.000 0.537 71 G N 2.289 111.164 108.800 0.124 0.000 2.143 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G C -0.166 174.665 174.900 -0.116 0.000 0.991 71 G CA -0.002 45.098 45.100 0.000 0.000 0.689 71 G HN 0.846 nan 8.290 nan 0.000 0.522 72 H N -1.332 117.712 119.070 -0.043 0.000 2.616 72 H HA 0.699 5.255 4.556 -0.000 0.000 0.353 72 H C -0.036 175.210 175.328 -0.137 0.000 1.170 72 H CA -0.946 55.057 56.048 -0.075 0.000 1.212 72 H CB 1.150 30.885 29.762 -0.044 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.504 123.022 120.570 -0.087 0.000 2.301 73 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 73 I C -0.548 175.514 176.117 -0.091 0.000 1.046 73 I CA -0.064 61.126 61.300 -0.183 0.000 1.282 73 I CB 0.374 38.169 38.000 -0.342 0.000 1.409 73 I HN 0.278 nan 8.210 nan 0.000 0.484 74 L N 6.807 127.999 121.223 -0.052 0.000 2.305 74 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 74 L C 1.346 178.198 176.870 -0.029 0.000 1.085 74 L CA -0.007 54.813 54.840 -0.032 0.000 0.813 74 L CB 1.478 43.534 42.059 -0.005 0.000 1.157 74 L HN 0.768 nan 8.230 nan 0.000 0.436 75 A N 4.396 127.196 122.820 -0.033 0.000 1.883 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 75 A C 1.668 179.248 177.584 -0.007 0.000 1.186 75 A CA 1.780 53.804 52.037 -0.021 0.000 0.624 75 A CB -0.278 18.707 19.000 -0.024 0.000 0.822 75 A HN 0.873 nan 8.150 nan 0.000 0.444 76 E N -0.170 120.027 120.200 -0.006 0.000 2.338 76 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 76 E C 1.985 178.586 176.600 0.002 0.000 1.007 76 E CA 0.924 57.323 56.400 -0.001 0.000 0.849 76 E CB -0.303 29.397 29.700 -0.000 0.000 0.774 76 E HN 0.618 nan 8.360 nan 0.000 0.506 77 A N 0.420 123.242 122.820 0.003 0.000 1.970 77 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 77 A C 1.798 179.393 177.584 0.017 0.000 1.170 77 A CA 0.671 52.714 52.037 0.009 0.000 0.645 77 A CB -0.139 18.866 19.000 0.007 0.000 0.816 77 A HN 0.103 nan 8.150 nan 0.000 0.447 78 I N 0.208 120.790 120.570 0.021 0.000 2.252 78 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 78 I C 2.223 178.346 176.117 0.010 0.000 1.102 78 I CA 1.257 62.576 61.300 0.033 0.000 1.385 78 I CB -1.035 36.990 38.000 0.043 0.000 1.064 78 I HN 0.251 nan 8.210 nan 0.000 0.414 79 K N 0.576 120.977 120.400 0.003 0.000 2.211 79 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 79 K C 1.532 178.126 176.600 -0.009 0.000 1.050 79 K CA 1.271 57.553 56.287 -0.008 0.000 0.945 79 K CB -0.137 32.360 32.500 -0.006 0.000 0.732 79 K HN 0.256 nan 8.250 nan 0.000 0.451 80 D N -0.337 120.062 120.400 -0.003 0.000 2.219 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 80 D C 1.528 177.825 176.300 -0.005 0.000 0.970 80 D CA 0.813 54.812 54.000 -0.003 0.000 0.851 80 D CB 0.140 40.941 40.800 0.002 0.000 0.943 80 D HN 0.189 nan 8.370 nan 0.000 0.488 81 C N -0.910 118.387 119.300 -0.004 0.000 2.464 81 C HA 0.385 4.845 4.460 -0.000 0.000 0.278 81 C C 1.967 176.943 174.990 -0.024 0.000 1.375 81 C CA 0.653 59.666 59.018 -0.009 0.000 1.761 81 C CB -0.789 26.950 27.740 -0.002 0.000 1.944 81 C HN 0.611 nan 8.230 nan 0.000 0.509 82 G N -1.054 107.727 108.800 -0.031 0.000 2.138 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G C -0.033 174.823 174.900 -0.074 0.000 0.998 82 G CA -0.105 44.968 45.100 -0.045 0.000 0.668 82 G HN 0.483 nan 8.290 nan 0.000 0.516 83 C N 0.448 119.701 119.300 -0.078 0.000 2.652 83 C HA 0.466 4.926 4.460 -0.000 0.000 0.412 83 C C 2.131 177.023 174.990 -0.163 0.000 1.294 83 C CA 0.610 59.550 59.018 -0.131 0.000 2.127 83 C CB 1.286 28.970 27.740 -0.093 0.000 2.691 83 C HN 0.735 nan 8.230 nan 0.000 0.615 84 K N 1.511 121.729 120.400 -0.303 0.000 2.167 84 K HA 0.233 4.553 4.320 -0.000 0.000 0.203 84 K C 0.915 177.403 176.600 -0.187 0.000 1.052 84 K CA 1.536 57.646 56.287 -0.295 0.000 0.956 84 K CB 0.048 32.272 32.500 -0.461 0.000 0.735 84 K HN 0.919 nan 8.250 nan 0.000 0.451 85 G N -1.299 107.386 108.800 -0.190 0.000 2.694 85 G HA2 0.334 4.294 3.960 -0.000 0.000 0.246 85 G HA3 0.334 4.294 3.960 -0.000 0.000 0.246 85 G C -1.354 173.697 174.900 0.250 0.000 1.205 85 G CA -0.018 45.178 45.100 0.159 0.000 0.891 85 G HN 0.093 nan 8.290 nan 0.000 0.515 86 T N -1.203 113.546 114.554 0.326 0.000 2.830 86 T HA 0.536 4.885 4.350 -0.000 0.000 0.322 86 T C -2.054 172.723 174.700 0.129 0.000 1.501 86 T CA -0.379 61.845 62.100 0.208 0.000 1.036 86 T CB 1.488 70.429 68.868 0.122 0.000 1.379 86 T HN 0.464 nan 8.240 nan 0.000 0.493 87 L N 4.317 125.600 121.223 0.101 0.000 2.295 87 L HA 0.767 5.107 4.340 -0.000 0.000 0.285 87 L C -0.078 176.869 176.870 0.129 0.000 1.035 87 L CA -0.479 54.406 54.840 0.075 0.000 0.806 87 L CB 1.380 43.478 42.059 0.065 0.000 1.214 87 L HN 0.623 nan 8.230 nan 0.000 0.426 88 I N -0.639 120.003 120.570 0.120 0.000 2.969 88 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 88 I C 0.180 176.377 176.117 0.135 0.000 1.149 88 I CA -0.976 60.418 61.300 0.157 0.000 1.008 88 I CB 1.985 40.052 38.000 0.112 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.303 121.094 118.700 0.151 0.000 2.740 89 N HA -0.228 4.511 4.740 -0.000 0.000 0.248 89 N C -0.432 175.131 175.510 0.088 0.000 1.062 89 N CA 0.352 53.462 53.050 0.099 0.000 0.704 89 N CB -0.731 37.791 38.487 0.058 0.000 0.968 89 N HN 0.843 nan 8.380 nan 0.000 0.547 90 H N 0.823 119.914 119.070 0.034 0.000 2.629 90 H HA 0.102 4.658 4.556 -0.000 0.000 0.357 90 H C 1.504 176.835 175.328 0.005 0.000 1.121 90 H CA 1.230 57.288 56.048 0.017 0.000 1.406 90 H CB 1.219 30.992 29.762 0.018 0.000 1.456 90 H HN 0.375 nan 8.280 nan 0.000 0.579 91 S N 2.413 118.008 115.700 -0.175 0.000 2.488 91 S HA -0.157 4.313 4.470 -0.000 0.000 0.246 91 S C 1.222 175.901 174.600 0.131 0.000 0.992 91 S CA 1.550 59.736 58.200 -0.025 0.000 0.963 91 S CB -0.071 63.062 63.200 -0.111 0.000 0.754 91 S HN 0.731 nan 8.310 nan 0.000 0.519 92 E N 0.621 121.025 120.200 0.339 0.000 2.364 92 E HA 0.238 4.587 4.350 -0.000 0.000 0.196 92 E C 0.665 177.298 176.600 0.056 0.000 0.990 92 E CA 0.283 56.776 56.400 0.155 0.000 0.886 92 E CB 0.316 30.069 29.700 0.089 0.000 0.866 92 E HN 0.461 nan 8.360 nan 0.000 0.493 93 K N 1.144 121.586 120.400 0.069 0.000 2.950 93 K HA 0.222 4.542 4.320 -0.000 0.000 0.199 93 K C -1.218 175.387 176.600 0.008 0.000 1.144 93 K CA -0.240 56.036 56.287 -0.019 0.000 0.983 93 K CB 0.483 32.913 32.500 -0.117 0.000 1.187 93 K HN -0.133 nan 8.250 nan 0.000 0.595 94 R N 2.312 122.826 120.500 0.022 0.000 2.490 94 R HA 0.330 4.670 4.340 -0.000 0.000 0.280 94 R C 0.278 176.597 176.300 0.031 0.000 1.077 94 R CA 0.071 56.191 56.100 0.033 0.000 1.065 94 R CB 0.953 31.266 30.300 0.022 0.000 1.003 94 R HN 0.317 nan 8.270 nan 0.000 0.470 95 M N 2.170 121.804 119.600 0.057 0.000 2.649 95 M HA 0.361 4.841 4.480 -0.000 0.000 0.294 95 M C -0.001 176.327 176.300 0.047 0.000 1.206 95 M CA -0.913 54.427 55.300 0.067 0.000 0.928 95 M CB 1.083 33.753 32.600 0.117 0.000 1.571 95 M HN 0.283 nan 8.290 nan 0.000 0.501 96 L N 0.868 122.117 121.223 0.044 0.000 2.476 96 L HA 0.074 4.414 4.340 -0.000 0.000 0.264 96 L C 1.407 178.294 176.870 0.029 0.000 1.224 96 L CA -0.157 54.701 54.840 0.031 0.000 0.821 96 L CB 0.194 42.270 42.059 0.029 0.000 1.101 96 L HN 0.722 nan 8.230 nan 0.000 0.488 97 L N 1.289 122.525 121.223 0.021 0.000 2.017 97 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 97 L C 2.488 179.369 176.870 0.017 0.000 1.073 97 L CA 1.740 56.590 54.840 0.018 0.000 0.745 97 L CB -0.160 41.907 42.059 0.013 0.000 0.894 97 L HN 0.907 nan 8.230 nan 0.000 0.432 98 A N -0.844 121.985 122.820 0.016 0.000 2.067 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 98 A C 1.645 179.237 177.584 0.014 0.000 1.158 98 A CA 1.783 53.827 52.037 0.013 0.000 0.661 98 A CB -0.469 18.538 19.000 0.011 0.000 0.801 98 A HN 0.478 nan 8.150 nan 0.000 0.452 99 D N 0.092 120.504 120.400 0.021 0.000 2.123 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 99 D C 1.936 178.251 176.300 0.025 0.000 0.976 99 D CA 1.528 55.543 54.000 0.024 0.000 0.831 99 D CB -0.305 40.520 40.800 0.042 0.000 0.974 99 D HN 0.677 nan 8.370 nan 0.000 0.469 100 I N -1.182 119.407 120.570 0.032 0.000 2.546 100 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 100 I C 2.029 178.158 176.117 0.019 0.000 1.163 100 I CA 1.191 62.510 61.300 0.032 0.000 1.457 100 I CB -0.116 37.907 38.000 0.038 0.000 1.092 100 I HN -0.156 nan 8.210 nan 0.000 0.434 101 E N 2.249 122.458 120.200 0.015 0.000 2.106 101 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 101 E C 2.189 178.793 176.600 0.007 0.000 0.984 101 E CA 1.501 57.907 56.400 0.011 0.000 0.806 101 E CB 0.066 29.772 29.700 0.009 0.000 0.750 101 E HN 0.637 nan 8.360 nan 0.000 0.458 102 A N 0.425 123.248 122.820 0.004 0.000 1.970 102 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 102 A C 2.458 180.039 177.584 -0.005 0.000 1.170 102 A CA 0.912 52.948 52.037 -0.002 0.000 0.645 102 A CB -0.297 18.700 19.000 -0.006 0.000 0.816 102 A HN 0.165 nan 8.150 nan 0.000 0.447 103 V N -0.143 119.768 119.914 -0.004 0.000 2.358 103 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 103 V C 2.328 178.422 176.094 0.000 0.000 1.047 103 V CA 1.812 64.106 62.300 -0.010 0.000 1.035 103 V CB -0.620 31.197 31.823 -0.011 0.000 0.658 103 V HN 0.492 nan 8.190 nan 0.000 0.452 104 I N 0.599 121.174 120.570 0.008 0.000 2.286 104 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 104 I C 2.159 178.282 176.117 0.009 0.000 1.115 104 I CA 1.538 62.845 61.300 0.013 0.000 1.392 104 I CB -0.854 37.155 38.000 0.014 0.000 1.065 104 I HN 0.349 nan 8.210 nan 0.000 0.418 105 N N 0.048 118.751 118.700 0.006 0.000 2.142 105 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 105 N C 1.769 177.281 175.510 0.002 0.000 1.023 105 N CA 0.956 54.009 53.050 0.004 0.000 0.852 105 N CB -0.009 38.479 38.487 0.002 0.000 0.998 105 N HN 0.351 nan 8.380 nan 0.000 0.424 106 K N 0.397 120.796 120.400 -0.001 0.000 2.097 106 K HA -0.053 4.266 4.320 -0.000 0.000 0.206 106 K C 2.171 178.771 176.600 0.000 0.000 1.049 106 K CA 0.926 57.210 56.287 -0.004 0.000 0.933 106 K CB -0.071 32.422 32.500 -0.012 0.000 0.717 106 K HN 0.291 nan 8.250 nan 0.000 0.442 107 C N 1.639 120.942 119.300 0.005 0.000 2.440 107 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 107 C C 2.427 177.426 174.990 0.014 0.000 1.295 107 C CA 0.835 59.860 59.018 0.012 0.000 1.738 107 C CB -0.625 27.128 27.740 0.022 0.000 1.987 107 C HN 0.527 nan 8.230 nan 0.000 0.492 108 K N 1.111 121.519 120.400 0.013 0.000 2.365 108 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 108 K C 1.110 177.715 176.600 0.008 0.000 1.045 108 K CA 1.579 57.873 56.287 0.012 0.000 0.962 108 K CB -0.516 31.991 32.500 0.012 0.000 0.759 108 K HN 0.595 nan 8.250 nan 0.000 0.469 109 N N 0.143 118.846 118.700 0.006 0.000 2.373 109 N HA 0.114 4.854 4.740 -0.000 0.000 0.181 109 N C 1.177 176.688 175.510 0.002 0.000 1.082 109 N CA 0.022 53.074 53.050 0.003 0.000 0.885 109 N CB 0.230 38.718 38.487 0.002 0.000 0.977 109 N HN 0.086 nan 8.380 nan 0.000 0.462 110 L N -0.894 120.331 121.223 0.003 0.000 2.515 110 L HA 0.282 4.622 4.340 -0.000 0.000 0.223 110 L C 1.168 178.038 176.870 0.001 0.000 1.079 110 L CA 0.169 55.009 54.840 0.001 0.000 0.857 110 L CB 0.501 42.560 42.059 0.001 0.000 1.050 110 L HN 0.182 nan 8.230 nan 0.000 0.476 111 G N 0.379 109.182 108.800 0.005 0.000 2.141 111 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 111 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 111 G C 0.068 174.972 174.900 0.008 0.000 0.984 111 G CA -0.375 44.728 45.100 0.005 0.000 0.660 111 G HN 0.132 nan 8.290 nan 0.000 0.525 112 L N 0.881 122.113 121.223 0.015 0.000 2.305 112 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 112 L C 0.881 177.784 176.870 0.055 0.000 1.085 112 L CA -0.584 54.272 54.840 0.027 0.000 0.813 112 L CB 1.297 43.373 42.059 0.028 0.000 1.157 112 L HN 0.296 nan 8.230 nan 0.000 0.436 113 E N 1.851 122.107 120.200 0.093 0.000 2.338 113 E HA 0.125 4.475 4.350 -0.000 0.000 0.272 113 E C -0.635 176.052 176.600 0.145 0.000 1.029 113 E CA -0.468 56.016 56.400 0.139 0.000 0.872 113 E CB 0.893 30.741 29.700 0.246 0.000 1.015 113 E HN 0.584 nan 8.360 nan 0.000 0.417 114 T N 2.437 117.043 114.554 0.087 0.000 2.756 114 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 114 T C 0.139 174.853 174.700 0.023 0.000 0.985 114 T CA -0.721 61.414 62.100 0.058 0.000 0.955 114 T CB 0.278 69.169 68.868 0.039 0.000 0.930 114 T HN 0.348 nan 8.240 nan 0.000 0.451 115 I N 3.912 124.480 120.570 -0.003 0.000 2.557 115 I HA 0.258 4.428 4.170 -0.000 0.000 0.277 115 I C 0.135 176.243 176.117 -0.016 0.000 1.106 115 I CA -1.082 60.186 61.300 -0.054 0.000 1.180 115 I CB 1.258 39.153 38.000 -0.175 0.000 1.392 115 I HN 0.470 nan 8.210 nan 0.000 0.506 116 V N 5.798 125.712 119.914 -0.001 0.000 2.455 116 V HA 0.227 4.347 4.120 -0.000 0.000 0.273 116 V C 0.373 176.465 176.094 -0.004 0.000 1.045 116 V CA -0.151 62.156 62.300 0.013 0.000 0.976 116 V CB 0.735 32.568 31.823 0.016 0.000 0.993 116 V HN 0.766 nan 8.190 nan 0.000 0.475 117 C N 5.477 124.776 119.300 -0.002 0.000 2.605 117 C HA 0.630 5.090 4.460 -0.000 0.000 0.404 117 C C 0.689 175.650 174.990 -0.049 0.000 1.284 117 C CA -0.084 58.905 59.018 -0.048 0.000 2.199 117 C CB 0.523 28.199 27.740 -0.107 0.000 2.647 117 C HN 1.014 nan 8.230 nan 0.000 0.604 118 T N 0.185 114.701 114.554 -0.064 0.000 2.883 118 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 118 T C 0.491 175.155 174.700 -0.060 0.000 1.117 118 T CA -0.535 61.536 62.100 -0.048 0.000 1.006 118 T CB 1.054 69.904 68.868 -0.030 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.579 120.252 118.700 -0.045 0.000 2.460 119 N HA 0.231 4.971 4.740 -0.000 0.000 0.193 119 N C 0.357 175.849 175.510 -0.029 0.000 1.080 119 N CA -0.317 52.708 53.050 -0.043 0.000 0.869 119 N CB 0.369 38.833 38.487 -0.038 0.000 1.201 119 N HN 0.420 nan 8.380 nan 0.000 0.457 120 N N -0.227 118.459 118.700 -0.022 0.000 2.457 120 N HA 0.314 5.054 4.740 -0.000 0.000 0.290 120 N C 0.539 176.041 175.510 -0.014 0.000 1.232 120 N CA -0.782 52.258 53.050 -0.016 0.000 0.852 120 N CB 2.093 40.573 38.487 -0.012 0.000 1.313 120 N HN 0.057 nan 8.380 nan 0.000 0.522 121 I N -1.182 119.381 120.570 -0.011 0.000 2.716 121 I HA 0.007 4.177 4.170 -0.000 0.000 0.259 121 I C 0.551 176.663 176.117 -0.008 0.000 1.172 121 I CA 1.316 62.610 61.300 -0.010 0.000 1.478 121 I CB -0.294 37.701 38.000 -0.008 0.000 1.104 121 I HN 0.423 nan 8.210 nan 0.000 0.439 122 N N 2.020 120.716 118.700 -0.007 0.000 2.270 122 N HA -0.112 4.627 4.740 -0.000 0.000 0.181 122 N C 1.892 177.399 175.510 -0.005 0.000 1.016 122 N CA 2.181 55.228 53.050 -0.005 0.000 0.870 122 N CB -0.346 38.139 38.487 -0.004 0.000 0.979 122 N HN 0.605 nan 8.380 nan 0.000 0.431 123 T N -2.524 112.026 114.554 -0.007 0.000 3.067 123 T HA 0.152 4.502 4.350 -0.000 0.000 0.261 123 T C 2.022 176.718 174.700 -0.007 0.000 1.110 123 T CA 0.491 62.587 62.100 -0.006 0.000 1.113 123 T CB -0.010 68.853 68.868 -0.009 0.000 0.917 123 T HN -0.074 nan 8.240 nan 0.000 0.499 124 S N 2.388 118.083 115.700 -0.009 0.000 2.357 124 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 124 S C 2.047 176.644 174.600 -0.006 0.000 1.031 124 S CA 1.083 59.277 58.200 -0.009 0.000 0.982 124 S CB -0.201 62.992 63.200 -0.011 0.000 0.853 124 S HN 0.810 nan 8.310 nan 0.000 0.458 125 K N 1.659 122.056 120.400 -0.005 0.000 2.365 125 K HA 0.206 4.525 4.320 -0.000 0.000 0.199 125 K C 1.989 178.588 176.600 -0.001 0.000 1.045 125 K CA 0.958 57.243 56.287 -0.003 0.000 0.962 125 K CB -0.222 32.276 32.500 -0.002 0.000 0.759 125 K HN 0.269 nan 8.250 nan 0.000 0.469 126 A N 1.800 124.619 122.820 -0.001 0.000 1.872 126 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 126 A C 2.328 179.913 177.584 0.002 0.000 1.187 126 A CA 1.161 53.198 52.037 0.001 0.000 0.614 126 A CB -0.514 18.486 19.000 0.001 0.000 0.826 126 A HN 0.117 nan 8.150 nan 0.000 0.442 127 V N -0.023 119.892 119.914 0.001 0.000 2.871 127 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 127 V C 2.849 178.945 176.094 0.003 0.000 1.082 127 V CA 1.302 63.604 62.300 0.003 0.000 1.105 127 V CB -1.112 30.712 31.823 0.003 0.000 0.713 127 V HN 0.567 nan 8.190 nan 0.000 0.473 128 A N 0.409 123.229 122.820 0.001 0.000 2.076 128 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 128 A C 2.346 179.931 177.584 0.003 0.000 1.160 128 A CA 1.831 53.869 52.037 0.001 0.000 0.653 128 A CB -0.444 18.556 19.000 -0.000 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.934 121.887 122.820 0.003 0.000 2.016 129 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 129 A C 1.723 179.309 177.584 0.004 0.000 1.162 129 A CA 1.064 53.103 52.037 0.003 0.000 0.662 129 A CB -0.306 18.696 19.000 0.003 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.173 121.053 121.223 0.005 0.000 2.478 130 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 130 L C 0.676 177.550 176.870 0.007 0.000 1.140 130 L CA 0.933 55.777 54.840 0.007 0.000 0.842 130 L CB -0.653 41.411 42.059 0.008 0.000 0.953 130 L HN 0.289 nan 8.230 nan 0.000 0.452 131 S N -0.334 115.370 115.700 0.007 0.000 3.727 131 S HA -0.080 4.390 4.470 -0.000 0.000 0.444 131 S C -2.072 172.533 174.600 0.009 0.000 0.867 131 S CA -0.068 58.137 58.200 0.007 0.000 1.324 131 S CB -1.452 61.752 63.200 0.007 0.000 0.890 131 S HN 0.310 nan 8.310 nan 0.000 0.599 132 P HA 0.465 nan 4.420 nan 0.000 0.283 132 P C 0.573 177.881 177.300 0.013 0.000 1.271 132 P CA -0.625 62.482 63.100 0.012 0.000 0.841 132 P CB 0.903 32.609 31.700 0.011 0.000 1.122 133 D N -0.100 120.311 120.400 0.018 0.000 2.092 133 D HA -0.068 4.572 4.640 -0.000 0.000 0.193 133 D C 0.646 176.952 176.300 0.010 0.000 0.994 133 D CA 1.582 55.595 54.000 0.021 0.000 0.828 133 D CB -0.054 40.769 40.800 0.038 0.000 0.963 133 D HN 0.517 nan 8.370 nan 0.000 0.450 134 C N -0.738 118.562 119.300 -0.000 0.000 3.241 134 C HA 0.818 5.278 4.460 -0.000 0.000 0.312 134 C C -0.484 174.494 174.990 -0.020 0.000 1.350 134 C CA -1.296 57.713 59.018 -0.014 0.000 1.415 134 C CB 1.774 29.496 27.740 -0.030 0.000 1.770 134 C HN 0.283 nan 8.230 nan 0.000 0.466 135 I N 1.324 121.880 120.570 -0.023 0.000 2.548 135 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 135 I C -0.348 175.751 176.117 -0.030 0.000 1.103 135 I CA -0.355 60.931 61.300 -0.023 0.000 1.049 135 I CB 1.596 39.587 38.000 -0.015 0.000 1.232 135 I HN 1.138 nan 8.210 nan 0.000 0.429 136 A N 7.463 130.261 122.820 -0.037 0.000 2.274 136 A HA 0.692 5.012 4.320 -0.000 0.000 0.309 136 A C -0.795 176.758 177.584 -0.051 0.000 1.226 136 A CA -0.449 51.562 52.037 -0.043 0.000 0.853 136 A CB 0.990 19.962 19.000 -0.046 0.000 1.146 136 A HN 0.486 nan 8.150 nan 0.000 0.518 137 V N 2.634 122.522 119.914 -0.043 0.000 2.481 137 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 137 V C 0.415 176.477 176.094 -0.054 0.000 1.042 137 V CA -0.191 62.082 62.300 -0.045 0.000 0.928 137 V CB 1.117 32.922 31.823 -0.030 0.000 0.986 137 V HN 1.022 nan 8.190 nan 0.000 0.462 138 E N 3.608 123.768 120.200 -0.067 0.000 2.651 138 E HA 0.207 4.557 4.350 -0.000 0.000 0.208 138 E C -2.342 174.230 176.600 -0.047 0.000 0.997 138 E CA -0.957 55.400 56.400 -0.072 0.000 1.020 138 E CB 0.631 30.252 29.700 -0.131 0.000 1.052 138 E HN 0.620 nan 8.360 nan 0.000 0.465 139 P HA 0.304 nan 4.420 nan 0.000 0.298 139 P C -2.496 174.795 177.300 -0.015 0.000 1.314 139 P CA -1.357 61.729 63.100 -0.023 0.000 0.854 139 P CB 1.803 33.491 31.700 -0.020 0.000 1.019 156 V N 1.080 120.990 119.914 -0.007 0.000 3.023 156 V HA 0.435 4.555 4.120 -0.000 0.000 0.294 156 V C -1.235 174.854 176.094 -0.008 0.000 1.324 156 V CA -0.372 61.924 62.300 -0.007 0.000 0.979 156 V CB 2.123 33.942 31.823 -0.006 0.000 1.093 156 V HN 0.125 nan 8.190 nan 0.000 0.434 157 V N 3.620 123.530 119.914 -0.007 0.000 3.426 157 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 157 V C 1.376 177.466 176.094 -0.007 0.000 1.530 157 V CA 1.551 63.846 62.300 -0.009 0.000 1.021 157 V CB 1.062 32.880 31.823 -0.009 0.000 0.824 157 V HN 1.009 nan 8.190 nan 0.000 0.432 158 E N 0.497 120.693 120.200 -0.006 0.000 2.076 158 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 158 E C 1.952 178.549 176.600 -0.005 0.000 0.979 158 E CA 1.255 57.652 56.400 -0.005 0.000 0.807 158 E CB -0.210 29.488 29.700 -0.004 0.000 0.761 158 E HN 0.631 nan 8.360 nan 0.000 0.454 159 G N -0.278 108.519 108.800 -0.005 0.000 2.471 159 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 159 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 159 G C 1.455 176.352 174.900 -0.005 0.000 1.125 159 G CA 1.133 46.230 45.100 -0.005 0.000 0.775 159 G HN 0.232 nan 8.290 nan 0.000 0.548 160 T N 0.461 115.011 114.554 -0.007 0.000 2.942 160 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 160 T C 2.553 177.249 174.700 -0.007 0.000 1.062 160 T CA 0.822 62.917 62.100 -0.008 0.000 1.139 160 T CB 0.046 68.908 68.868 -0.011 0.000 0.883 160 T HN 0.085 nan 8.240 nan 0.000 0.468 161 V N 2.740 122.650 119.914 -0.006 0.000 2.379 161 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 161 V C 2.651 178.743 176.094 -0.004 0.000 1.044 161 V CA 1.839 64.136 62.300 -0.005 0.000 1.036 161 V CB -0.634 31.186 31.823 -0.005 0.000 0.664 161 V HN 0.525 nan 8.190 nan 0.000 0.453 162 R N 1.360 121.858 120.500 -0.004 0.000 2.148 162 R HA 0.044 4.384 4.340 -0.000 0.000 0.223 162 R C 2.100 178.398 176.300 -0.003 0.000 1.088 162 R CA 1.409 57.508 56.100 -0.003 0.000 0.985 162 R CB -0.565 29.734 30.300 -0.002 0.000 0.880 162 R HN 0.374 nan 8.270 nan 0.000 0.451 163 A N 1.232 124.050 122.820 -0.003 0.000 1.929 163 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 163 A C 2.265 179.848 177.584 -0.003 0.000 1.176 163 A CA 1.159 53.194 52.037 -0.003 0.000 0.628 163 A CB -0.237 18.761 19.000 -0.004 0.000 0.816 163 A HN 0.167 nan 8.150 nan 0.000 0.444 164 V N 0.109 120.021 119.914 -0.003 0.000 2.488 164 V HA -0.153 3.966 4.120 -0.000 0.000 0.246 164 V C 2.067 178.160 176.094 -0.002 0.000 1.046 164 V CA 1.920 64.218 62.300 -0.003 0.000 1.053 164 V CB -0.564 31.256 31.823 -0.004 0.000 0.679 164 V HN 0.487 nan 8.190 nan 0.000 0.458 165 K N -0.159 120.240 120.400 -0.002 0.000 2.555 165 K HA -0.050 4.269 4.320 -0.000 0.000 0.193 165 K C 1.727 178.327 176.600 -0.000 0.000 1.032 165 K CA 0.587 56.873 56.287 -0.001 0.000 1.004 165 K CB 0.034 32.534 32.500 -0.001 0.000 0.804 165 K HN 0.554 nan 8.250 nan 0.000 0.496 166 E N -0.051 120.149 120.200 -0.000 0.000 2.307 166 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 166 E C 1.311 177.911 176.600 0.000 0.000 0.975 166 E CA 0.322 56.722 56.400 -0.000 0.000 0.878 166 E CB 0.302 30.001 29.700 -0.000 0.000 0.845 166 E HN 0.114 nan 8.360 nan 0.000 0.488 167 I N 0.785 121.355 120.570 0.000 0.000 2.429 167 I HA -0.037 4.133 4.170 -0.000 0.000 0.247 167 I C 0.507 176.625 176.117 0.001 0.000 1.099 167 I CA 0.822 62.123 61.300 0.001 0.000 1.422 167 I CB 0.156 38.157 38.000 0.001 0.000 1.112 167 I HN -0.122 nan 8.210 nan 0.000 0.430 168 N N -0.192 118.509 118.700 0.001 0.000 2.571 168 N HA 0.158 4.898 4.740 -0.000 0.000 0.286 168 N C 0.503 176.014 175.510 0.002 0.000 1.138 168 N CA -0.282 52.769 53.050 0.002 0.000 0.859 168 N CB 0.856 39.345 38.487 0.003 0.000 1.414 168 N HN 0.086 nan 8.380 nan 0.000 0.529 169 K N 1.045 121.446 120.400 0.002 0.000 2.486 169 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 169 K C -0.362 176.240 176.600 0.003 0.000 1.033 169 K CA 0.873 57.161 56.287 0.002 0.000 1.004 169 K CB 0.328 32.830 32.500 0.002 0.000 0.798 169 K HN 0.366 nan 8.250 nan 0.000 0.495 170 D N 1.511 121.913 120.400 0.004 0.000 2.358 170 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 170 D C -0.571 175.732 176.300 0.005 0.000 1.123 170 D CA 0.076 54.079 54.000 0.005 0.000 0.833 170 D CB 0.734 41.538 40.800 0.006 0.000 0.946 170 D HN -0.007 nan 8.370 nan 0.000 0.505 171 V N 1.606 121.522 119.914 0.004 0.000 2.370 171 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 171 V C 0.423 176.518 176.094 0.000 0.000 1.029 171 V CA -0.820 61.481 62.300 0.003 0.000 0.870 171 V CB 1.733 33.556 31.823 0.001 0.000 0.984 171 V HN -0.137 nan 8.190 nan 0.000 0.451 172 K N 3.683 124.083 120.400 -0.000 0.000 2.322 172 K HA 0.500 4.820 4.320 -0.000 0.000 0.283 172 K C -0.715 175.880 176.600 -0.008 0.000 1.042 172 K CA -0.412 55.873 56.287 -0.003 0.000 0.958 172 K CB 1.394 33.893 32.500 -0.002 0.000 0.984 172 K HN 0.433 nan 8.250 nan 0.000 0.473 173 V N 5.176 125.085 119.914 -0.009 0.000 2.427 173 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 173 V C -0.092 175.993 176.094 -0.015 0.000 1.034 173 V CA -0.779 61.514 62.300 -0.012 0.000 0.893 173 V CB 0.756 32.573 31.823 -0.010 0.000 0.982 173 V HN 0.563 nan 8.190 nan 0.000 0.452 174 L N 4.151 125.361 121.223 -0.021 0.000 2.346 174 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 174 L C -0.337 176.519 176.870 -0.022 0.000 1.007 174 L CA -0.382 54.444 54.840 -0.023 0.000 0.818 174 L CB 1.939 43.977 42.059 -0.034 0.000 1.284 174 L HN 0.656 nan 8.230 nan 0.000 0.424 175 C N 1.906 121.196 119.300 -0.018 0.000 2.273 175 C HA 0.742 5.201 4.460 -0.000 0.000 0.328 175 C C 0.968 175.949 174.990 -0.015 0.000 1.275 175 C CA -0.172 58.836 59.018 -0.016 0.000 1.704 175 C CB -0.269 27.464 27.740 -0.011 0.000 2.326 175 C HN 0.981 nan 8.230 nan 0.000 0.517 176 G N 4.216 113.004 108.800 -0.019 0.000 4.864 176 G HA2 0.639 4.599 3.960 -0.000 0.000 0.280 176 G HA3 0.639 4.599 3.960 -0.000 0.000 0.280 176 G C -0.329 174.565 174.900 -0.010 0.000 1.239 176 G CA 0.530 45.623 45.100 -0.011 0.000 0.951 176 G HN 1.402 nan 8.290 nan 0.000 0.583 177 A N -0.579 122.236 122.820 -0.008 0.000 2.491 177 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 177 A C 0.607 178.189 177.584 -0.003 0.000 1.047 177 A CA 0.153 52.186 52.037 -0.006 0.000 0.735 177 A CB 0.798 19.789 19.000 -0.014 0.000 1.281 177 A HN 1.929 nan 8.150 nan 0.000 0.398 178 G N 0.958 109.758 108.800 0.000 0.000 2.324 178 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.292 178 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.292 178 G C -0.319 174.580 174.900 -0.002 0.000 1.079 178 G CA 0.561 45.660 45.100 -0.001 0.000 1.026 178 G HN 1.224 nan 8.290 nan 0.000 0.506 179 I N -0.160 120.409 120.570 -0.002 0.000 2.478 179 I HA 0.566 4.736 4.170 -0.000 0.000 0.287 179 I C 0.659 176.772 176.117 -0.006 0.000 1.042 179 I CA -0.164 61.134 61.300 -0.004 0.000 1.067 179 I CB 1.982 39.980 38.000 -0.002 0.000 1.233 179 I HN 0.163 nan 8.210 nan 0.000 0.431 180 S N 4.228 119.923 115.700 -0.009 0.000 2.699 180 S HA 0.267 4.737 4.470 -0.000 0.000 0.277 180 S C 0.068 174.660 174.600 -0.013 0.000 1.062 180 S CA -0.041 58.151 58.200 -0.013 0.000 1.116 180 S CB 0.515 63.706 63.200 -0.014 0.000 0.977 180 S HN 0.432 nan 8.310 nan 0.000 0.498 181 K N 0.853 121.247 120.400 -0.010 0.000 2.267 181 K HA 0.531 4.851 4.320 -0.000 0.000 0.246 181 K C 1.240 177.837 176.600 -0.006 0.000 0.954 181 K CA -0.135 56.147 56.287 -0.009 0.000 0.824 181 K CB 0.497 32.992 32.500 -0.008 0.000 1.167 181 K HN 0.149 nan 8.250 nan 0.000 0.431 182 G N 1.500 110.296 108.800 -0.006 0.000 2.517 182 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 182 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 182 G C 1.009 175.907 174.900 -0.003 0.000 1.109 182 G CA 0.914 46.012 45.100 -0.004 0.000 0.746 182 G HN 0.657 nan 8.290 nan 0.000 0.576 183 E N 1.312 121.509 120.200 -0.004 0.000 2.031 183 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 183 E C 1.927 178.525 176.600 -0.003 0.000 0.994 183 E CA 1.207 57.605 56.400 -0.003 0.000 0.800 183 E CB -0.459 29.239 29.700 -0.004 0.000 0.752 183 E HN 0.394 nan 8.360 nan 0.000 0.447 184 D N 1.018 121.416 120.400 -0.004 0.000 2.221 184 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 184 D C 2.132 178.430 176.300 -0.003 0.000 0.982 184 D CA 0.825 54.822 54.000 -0.004 0.000 0.857 184 D CB 0.035 40.832 40.800 -0.004 0.000 0.934 184 D HN 0.065 nan 8.370 nan 0.000 0.475 185 V N 0.959 120.871 119.914 -0.003 0.000 2.379 185 V HA -0.189 3.930 4.120 -0.000 0.000 0.243 185 V C 2.393 178.486 176.094 -0.002 0.000 1.035 185 V CA 1.335 63.634 62.300 -0.002 0.000 1.035 185 V CB -0.351 31.472 31.823 -0.001 0.000 0.673 185 V HN 0.059 nan 8.190 nan 0.000 0.457 186 K N 2.158 122.557 120.400 -0.002 0.000 1.991 186 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 186 K C 2.046 178.645 176.600 -0.002 0.000 1.049 186 K CA 2.282 58.568 56.287 -0.001 0.000 0.932 186 K CB -1.017 31.483 32.500 -0.001 0.000 0.717 186 K HN 0.296 nan 8.250 nan 0.000 0.441 187 A N 0.395 123.214 122.820 -0.002 0.000 2.032 187 A HA -0.087 4.233 4.320 -0.000 0.000 0.221 187 A C 2.332 179.914 177.584 -0.003 0.000 1.165 187 A CA 2.178 54.213 52.037 -0.003 0.000 0.645 187 A CB -1.018 17.981 19.000 -0.003 0.000 0.807 187 A HN 0.555 nan 8.150 nan 0.000 0.453 188 A N 0.137 122.955 122.820 -0.003 0.000 1.874 188 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 188 A C 1.982 179.564 177.584 -0.004 0.000 1.189 188 A CA 1.368 53.403 52.037 -0.004 0.000 0.615 188 A CB -0.618 18.379 19.000 -0.005 0.000 0.830 188 A HN 0.996 nan 8.150 nan 0.000 0.443 189 L N -2.523 118.698 121.223 -0.002 0.000 2.478 189 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 189 L C 0.839 177.708 176.870 -0.001 0.000 1.140 189 L CA 1.632 56.471 54.840 -0.002 0.000 0.842 189 L CB -0.567 41.492 42.059 -0.000 0.000 0.953 189 L HN 0.055 nan 8.230 nan 0.000 0.452 190 D N 0.445 120.844 120.400 -0.001 0.000 2.355 190 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 190 D C 1.848 178.147 176.300 -0.002 0.000 1.004 190 D CA 0.869 54.869 54.000 -0.001 0.000 0.880 190 D CB 0.300 41.099 40.800 -0.001 0.000 0.911 190 D HN 0.465 nan 8.370 nan 0.000 0.528 191 L N -1.078 120.144 121.223 -0.002 0.000 2.640 191 L HA 0.289 4.628 4.340 -0.000 0.000 0.230 191 L C 1.460 178.328 176.870 -0.003 0.000 1.123 191 L CA 0.210 55.049 54.840 -0.003 0.000 0.900 191 L CB 0.590 42.647 42.059 -0.004 0.000 1.146 191 L HN 0.059 nan 8.230 nan 0.000 0.484 192 G N -0.124 108.674 108.800 -0.002 0.000 2.229 192 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.189 192 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.189 192 G C 0.362 175.260 174.900 -0.003 0.000 1.000 192 G CA -0.197 44.902 45.100 -0.002 0.000 0.663 192 G HN 0.359 nan 8.290 nan 0.000 0.493 193 A N 0.342 123.160 122.820 -0.004 0.000 2.425 193 A HA 0.665 4.985 4.320 -0.000 0.000 0.249 193 A C 0.687 178.268 177.584 -0.003 0.000 1.084 193 A CA 0.732 52.766 52.037 -0.005 0.000 0.781 193 A CB 0.250 19.246 19.000 -0.006 0.000 1.019 193 A HN 0.423 nan 8.150 nan 0.000 0.490 194 E N 0.937 121.135 120.200 -0.004 0.000 2.651 194 E HA 0.402 4.752 4.350 -0.000 0.000 0.208 194 E C 0.359 176.958 176.600 -0.002 0.000 0.997 194 E CA 0.287 56.687 56.400 -0.001 0.000 1.020 194 E CB 0.813 30.514 29.700 0.001 0.000 1.052 194 E HN 0.901 nan 8.360 nan 0.000 0.465 195 G N -0.066 108.730 108.800 -0.006 0.000 2.368 195 G HA2 0.404 4.364 3.960 -0.000 0.000 0.293 195 G HA3 0.404 4.364 3.960 -0.000 0.000 0.293 195 G C -1.652 173.242 174.900 -0.010 0.000 1.467 195 G CA -0.548 44.548 45.100 -0.008 0.000 0.804 195 G HN -0.022 nan 8.290 nan 0.000 0.535 196 V N 0.339 120.247 119.914 -0.009 0.000 2.760 196 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 196 V C -0.659 175.431 176.094 -0.007 0.000 1.077 196 V CA -0.710 61.585 62.300 -0.007 0.000 0.910 196 V CB 1.925 33.747 31.823 -0.001 0.000 1.008 196 V HN 0.824 nan 8.190 nan 0.000 0.424 197 L N 6.065 127.286 121.223 -0.004 0.000 2.376 197 L HA 0.819 5.158 4.340 -0.000 0.000 0.275 197 L C -1.477 175.410 176.870 0.028 0.000 0.987 197 L CA -0.452 54.392 54.840 0.007 0.000 0.828 197 L CB 1.518 43.576 42.059 -0.002 0.000 1.249 197 L HN 0.707 nan 8.230 nan 0.000 0.409 198 L N 3.363 124.610 121.223 0.040 0.000 2.397 198 L HA 1.025 5.365 4.340 -0.000 0.000 0.251 198 L C -0.344 176.559 176.870 0.056 0.000 1.064 198 L CA -0.118 54.747 54.840 0.043 0.000 0.859 198 L CB 1.156 43.225 42.059 0.016 0.000 1.468 198 L HN 0.484 nan 8.230 nan 0.000 0.411 199 A N -0.034 122.810 122.820 0.041 0.000 1.742 199 A HA 0.318 4.638 4.320 -0.000 0.000 0.167 199 A C 1.554 179.069 177.584 -0.115 0.000 1.913 199 A CA 0.754 52.806 52.037 0.026 0.000 1.331 199 A CB -0.879 18.211 19.000 0.150 0.000 0.968 199 A HN 1.050 nan 8.150 nan 0.000 0.739 200 S N 0.545 116.154 115.700 -0.152 0.000 2.465 200 S HA 0.002 4.472 4.470 -0.000 0.000 0.241 200 S C 1.720 176.203 174.600 -0.195 0.000 1.000 200 S CA 1.600 59.619 58.200 -0.303 0.000 0.964 200 S CB -0.828 62.251 63.200 -0.201 0.000 0.763 200 S HN 1.088 nan 8.310 nan 0.000 0.512 201 G N 0.314 109.046 108.800 -0.113 0.000 2.534 201 G HA2 0.120 4.080 3.960 -0.000 0.000 0.217 201 G HA3 0.120 4.080 3.960 -0.000 0.000 0.217 201 G C 1.157 176.001 174.900 -0.093 0.000 1.128 201 G CA 0.854 45.903 45.100 -0.084 0.000 0.784 201 G HN 0.530 nan 8.290 nan 0.000 0.542 202 V N -0.588 119.255 119.914 -0.119 0.000 3.090 202 V HA 0.036 4.156 4.120 -0.000 0.000 0.237 202 V C 2.663 178.654 176.094 -0.172 0.000 1.209 202 V CA 0.379 62.609 62.300 -0.117 0.000 1.209 202 V CB 0.474 32.245 31.823 -0.087 0.000 0.971 202 V HN 0.128 nan 8.190 nan 0.000 0.477 203 V N 1.288 121.052 119.914 -0.250 0.000 2.332 203 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 203 V C 2.398 178.333 176.094 -0.265 0.000 1.055 203 V CA 2.596 64.706 62.300 -0.316 0.000 1.038 203 V CB -0.672 30.893 31.823 -0.431 0.000 0.651 203 V HN 0.586 nan 8.190 nan 0.000 0.450 204 K N 1.213 121.449 120.400 -0.273 0.000 1.980 204 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 204 K C 1.186 177.707 176.600 -0.132 0.000 1.043 204 K CA 1.089 57.253 56.287 -0.205 0.000 0.938 204 K CB -0.496 31.881 32.500 -0.205 0.000 0.724 204 K HN 0.391 nan 8.250 nan 0.000 0.438 205 A N 2.644 125.395 122.820 -0.115 0.000 2.583 205 A HA -0.164 4.156 4.320 -0.000 0.000 0.254 205 A C 0.835 178.378 177.584 -0.068 0.000 0.960 205 A CA 0.545 52.534 52.037 -0.080 0.000 0.904 205 A CB 0.128 19.084 19.000 -0.073 0.000 0.827 205 A HN 0.468 nan 8.150 nan 0.000 0.450 206 K N 1.366 121.735 120.400 -0.051 0.000 2.026 206 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 206 K C 0.687 177.264 176.600 -0.037 0.000 1.048 206 K CA 1.257 57.519 56.287 -0.041 0.000 0.929 206 K CB -0.176 32.305 32.500 -0.031 0.000 0.713 206 K HN 0.759 nan 8.250 nan 0.000 0.439 207 N N 1.560 120.239 118.700 -0.035 0.000 2.801 207 N HA 0.039 4.779 4.740 -0.000 0.000 0.235 207 N C 0.793 176.282 175.510 -0.034 0.000 1.069 207 N CA -0.020 53.013 53.050 -0.029 0.000 0.946 207 N CB 0.631 39.105 38.487 -0.023 0.000 1.212 207 N HN -0.256 nan 8.380 nan 0.000 0.509 208 V N 2.064 121.954 119.914 -0.040 0.000 2.380 208 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 208 V C 2.244 178.319 176.094 -0.031 0.000 1.063 208 V CA 1.805 64.078 62.300 -0.046 0.000 1.055 208 V CB -0.417 31.375 31.823 -0.052 0.000 0.657 208 V HN 0.650 nan 8.190 nan 0.000 0.455 209 E N 0.077 120.265 120.200 -0.021 0.000 2.072 209 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 209 E C 2.185 178.777 176.600 -0.013 0.000 0.985 209 E CA 1.347 57.739 56.400 -0.013 0.000 0.801 209 E CB -0.022 29.672 29.700 -0.008 0.000 0.750 209 E HN 0.617 nan 8.360 nan 0.000 0.452 210 E N -0.157 120.034 120.200 -0.016 0.000 2.268 210 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 210 E C 1.507 178.097 176.600 -0.017 0.000 0.995 210 E CA 0.977 57.368 56.400 -0.014 0.000 0.836 210 E CB -0.027 29.664 29.700 -0.015 0.000 0.763 210 E HN 0.359 nan 8.360 nan 0.000 0.491 211 A N 0.001 122.808 122.820 -0.023 0.000 1.930 211 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 211 A C 2.089 179.661 177.584 -0.020 0.000 1.176 211 A CA 0.845 52.866 52.037 -0.026 0.000 0.632 211 A CB -0.307 18.670 19.000 -0.039 0.000 0.819 211 A HN 0.290 nan 8.150 nan 0.000 0.445 212 I N -1.092 119.468 120.570 -0.015 0.000 2.500 212 I HA -0.136 4.034 4.170 -0.000 0.000 0.252 212 I C 2.502 178.617 176.117 -0.003 0.000 1.142 212 I CA 0.658 61.954 61.300 -0.007 0.000 1.451 212 I CB -0.285 37.715 38.000 -0.001 0.000 1.093 212 I HN 0.232 nan 8.210 nan 0.000 0.430 213 R N 0.587 121.084 120.500 -0.005 0.000 2.189 213 R HA -0.151 4.189 4.340 -0.000 0.000 0.218 213 R C 2.038 178.336 176.300 -0.004 0.000 1.074 213 R CA 0.900 56.998 56.100 -0.003 0.000 0.991 213 R CB -0.157 30.142 30.300 -0.003 0.000 0.883 213 R HN 0.279 nan 8.270 nan 0.000 0.457 214 E N 1.306 121.502 120.200 -0.007 0.000 2.107 214 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 214 E C 1.820 178.417 176.600 -0.006 0.000 0.982 214 E CA 0.992 57.388 56.400 -0.008 0.000 0.809 214 E CB -0.093 29.601 29.700 -0.011 0.000 0.756 214 E HN 0.221 nan 8.360 nan 0.000 0.459 215 L N 0.848 122.067 121.223 -0.006 0.000 2.044 215 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 215 L C 1.157 178.027 176.870 -0.001 0.000 1.075 215 L CA 0.375 55.213 54.840 -0.004 0.000 0.747 215 L CB -0.939 41.118 42.059 -0.003 0.000 0.903 215 L HN 0.167 nan 8.230 nan 0.000 0.435 216 I N -0.371 120.200 120.570 0.001 0.000 3.207 216 I HA -0.072 4.098 4.170 -0.000 0.000 0.318 216 I C 0.265 176.384 176.117 0.003 0.000 1.200 216 I CA 0.389 61.691 61.300 0.003 0.000 1.451 216 I CB -0.139 37.864 38.000 0.005 0.000 1.299 216 I HN 0.160 nan 8.210 nan 0.000 0.564 217 K N 0.000 120.403 120.400 0.006 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.291 56.287 0.007 0.000 0.838 217 K CB 0.000 32.503 32.500 0.006 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543