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 1bjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPXX ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPDDSTAE PLDLASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 N N 0.550 119.283 118.700 0.055 0.000 2.399 2 N HA 0.739 5.478 4.740 -0.000 0.000 0.295 2 N C -1.171 174.383 175.510 0.074 0.000 1.048 2 N CA -0.443 52.645 53.050 0.064 0.000 0.886 2 N CB 1.625 40.154 38.487 0.070 0.000 1.185 2 N HN 0.561 nan 8.380 nan 0.000 0.487 3 I N 1.603 122.220 120.570 0.077 0.000 2.647 3 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 3 I C -0.784 175.398 176.117 0.108 0.000 1.078 3 I CA -0.563 60.786 61.300 0.083 0.000 1.048 3 I CB 2.229 40.264 38.000 0.058 0.000 1.239 3 I HN 0.331 nan 8.210 nan 0.000 0.421 4 Q N 3.853 123.735 119.800 0.136 0.000 2.315 4 Q HA 0.677 5.017 4.340 -0.000 0.000 0.273 4 Q C -1.307 174.791 176.000 0.163 0.000 1.053 4 Q CA -0.782 55.133 55.803 0.187 0.000 0.817 4 Q CB 2.976 31.875 28.738 0.268 0.000 1.326 4 Q HN 0.768 nan 8.270 nan 0.000 0.423 5 S N 1.219 116.998 115.700 0.131 0.000 2.567 5 S HA 0.858 5.328 4.470 -0.000 0.000 0.270 5 S C -1.448 173.140 174.600 -0.021 0.000 1.152 5 S CA -0.731 57.456 58.200 -0.022 0.000 0.835 5 S CB 1.245 64.412 63.200 -0.055 0.000 1.115 5 S HN 0.604 nan 8.310 nan 0.000 0.459 6 F N -1.348 118.471 119.950 -0.217 0.000 2.741 6 F HA 0.898 5.425 4.527 -0.000 0.000 0.313 6 F C -0.750 174.780 175.800 -0.450 0.000 1.153 6 F CA -0.538 57.205 58.000 -0.428 0.000 0.931 6 F CB 1.361 39.988 39.000 -0.622 0.000 1.335 6 F HN 0.890 nan 8.300 nan 0.000 0.460 7 S N 1.280 116.736 115.700 -0.408 0.000 2.652 7 S HA 0.709 5.179 4.470 -0.000 0.000 0.273 7 S C -2.135 172.205 174.600 -0.433 0.000 1.172 7 S CA -0.401 57.620 58.200 -0.298 0.000 1.009 7 S CB 0.211 63.267 63.200 -0.240 0.000 1.094 7 S HN 0.598 nan 8.310 nan 0.000 0.471 8 F N 3.441 123.442 119.950 0.084 0.000 2.482 8 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 8 F C 0.927 176.649 175.800 -0.131 0.000 1.115 8 F CA -0.754 57.195 58.000 -0.085 0.000 0.955 8 F CB 2.152 40.988 39.000 -0.274 0.000 1.136 8 F HN 0.481 nan 8.300 nan 0.000 0.452 9 K N 0.996 121.430 120.400 0.057 0.000 2.373 9 K HA 0.182 4.501 4.320 -0.000 0.000 0.200 9 K C -0.559 176.072 176.600 0.051 0.000 1.054 9 K CA -0.089 56.239 56.287 0.069 0.000 1.065 9 K CB 0.300 32.838 32.500 0.063 0.000 0.886 9 K HN 0.572 nan 8.250 nan 0.000 0.546 10 N N -0.577 118.107 118.700 -0.026 0.000 2.287 10 N HA 0.373 5.113 4.740 -0.000 0.000 0.289 10 N C -1.617 173.840 175.510 -0.089 0.000 1.066 10 N CA -0.558 52.514 53.050 0.037 0.000 0.841 10 N CB 0.833 39.375 38.487 0.092 0.000 1.599 10 N HN -0.242 nan 8.380 nan 0.000 0.476 11 F N 1.308 121.348 119.950 0.150 0.000 2.458 11 F HA 0.576 5.103 4.527 -0.000 0.000 0.330 11 F C 0.212 176.087 175.800 0.125 0.000 1.082 11 F CA -0.576 57.493 58.000 0.115 0.000 0.995 11 F CB 1.628 40.601 39.000 -0.044 0.000 1.170 11 F HN 0.298 nan 8.300 nan 0.000 0.478 12 N N -0.179 118.749 118.700 0.380 0.000 2.455 12 N HA 0.083 4.822 4.740 -0.000 0.000 0.285 12 N C 0.211 175.908 175.510 0.313 0.000 1.080 12 N CA -0.154 53.048 53.050 0.253 0.000 0.932 12 N CB 2.143 40.724 38.487 0.157 0.000 1.610 12 N HN 0.561 nan 8.380 nan 0.000 0.493 13 S N 1.914 117.752 115.700 0.230 0.000 2.400 13 S HA -0.153 4.317 4.470 -0.000 0.000 0.234 13 S C -0.977 173.699 174.600 0.128 0.000 1.049 13 S CA 1.249 59.578 58.200 0.215 0.000 1.039 13 S CB -1.200 62.067 63.200 0.112 0.000 0.856 13 S HN 0.465 nan 8.310 nan 0.000 0.465 14 P HA -0.092 nan 4.420 nan 0.000 0.216 14 P C 1.372 178.568 177.300 -0.174 0.000 1.154 14 P CA 1.835 64.905 63.100 -0.050 0.000 0.865 14 P CB -0.355 31.322 31.700 -0.039 0.000 0.789 15 S N -2.558 112.925 115.700 -0.363 0.000 2.593 15 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 15 S C 0.299 174.337 174.600 -0.937 0.000 0.966 15 S CA 0.218 58.006 58.200 -0.686 0.000 0.914 15 S CB -0.586 62.142 63.200 -0.786 0.000 0.776 15 S HN -0.006 nan 8.310 nan 0.000 0.523 16 F N 0.648 120.553 119.950 -0.074 0.000 2.538 16 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 16 F C -0.034 175.766 175.800 0.001 0.000 1.066 16 F CA -1.639 56.355 58.000 -0.009 0.000 0.946 16 F CB 0.920 39.947 39.000 0.045 0.000 1.199 16 F HN -0.128 nan 8.300 nan 0.000 0.473 17 I N 3.828 124.550 120.570 0.253 0.000 2.306 17 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 17 I C -0.872 175.358 176.117 0.189 0.000 1.036 17 I CA -0.225 61.181 61.300 0.176 0.000 1.221 17 I CB 0.551 38.661 38.000 0.184 0.000 1.385 17 I HN 0.286 nan 8.210 nan 0.000 0.472 18 L N 7.130 128.422 121.223 0.115 0.000 2.289 18 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 18 L C -0.256 176.643 176.870 0.049 0.000 1.049 18 L CA -0.533 54.341 54.840 0.057 0.000 0.804 18 L CB 1.131 43.208 42.059 0.029 0.000 1.195 18 L HN 0.567 nan 8.230 nan 0.000 0.428 19 Q N 1.205 121.024 119.800 0.032 0.000 2.413 19 Q HA 0.627 4.967 4.340 -0.000 0.000 0.276 19 Q C 0.360 176.360 176.000 0.000 0.000 1.099 19 Q CA -0.262 55.561 55.803 0.034 0.000 0.814 19 Q CB 2.628 31.414 28.738 0.079 0.000 1.379 19 Q HN 0.821 nan 8.270 nan 0.000 0.436 20 G N 1.802 110.603 108.800 0.002 0.000 2.574 20 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.286 20 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.286 20 G C -0.142 174.751 174.900 -0.012 0.000 1.212 20 G CA 0.312 45.409 45.100 -0.006 0.000 0.979 20 G HN 0.768 nan 8.290 nan 0.000 0.557 21 D N 1.924 122.314 120.400 -0.016 0.000 2.328 21 D HA 0.401 5.041 4.640 -0.000 0.000 0.226 21 D C 1.389 177.668 176.300 -0.036 0.000 1.066 21 D CA 0.842 54.832 54.000 -0.017 0.000 0.861 21 D CB -0.269 40.527 40.800 -0.007 0.000 0.912 21 D HN 0.887 nan 8.370 nan 0.000 0.521 22 A N 0.800 123.588 122.820 -0.053 0.000 2.524 22 A HA 0.319 4.639 4.320 -0.000 0.000 0.250 22 A C 0.617 178.157 177.584 -0.072 0.000 1.078 22 A CA 0.429 52.413 52.037 -0.088 0.000 0.761 22 A CB 0.299 19.231 19.000 -0.112 0.000 1.012 22 A HN 0.077 nan 8.150 nan 0.000 0.500 23 T N 1.284 115.783 114.554 -0.091 0.000 2.883 23 T HA 0.531 4.881 4.350 -0.000 0.000 0.301 23 T C -1.286 173.359 174.700 -0.093 0.000 1.158 23 T CA -0.408 61.653 62.100 -0.066 0.000 1.007 23 T CB 1.256 70.099 68.868 -0.041 0.000 1.186 23 T HN 0.670 nan 8.240 nan 0.000 0.499 24 V N 3.799 123.682 119.914 -0.051 0.000 2.417 24 V HA 0.781 4.901 4.120 -0.000 0.000 0.291 24 V C -0.330 175.762 176.094 -0.003 0.000 1.024 24 V CA -0.526 61.750 62.300 -0.041 0.000 0.861 24 V CB 1.373 33.212 31.823 0.026 0.000 0.985 24 V HN 1.051 nan 8.190 nan 0.000 0.436 25 S N 2.303 118.001 115.700 -0.005 0.000 2.572 25 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 25 S C -0.063 174.555 174.600 0.030 0.000 1.150 25 S CA -0.150 58.058 58.200 0.014 0.000 0.944 25 S CB 1.824 65.023 63.200 -0.002 0.000 1.071 25 S HN 0.920 nan 8.310 nan 0.000 0.479 26 S N 1.523 117.249 115.700 0.044 0.000 3.587 26 S HA -0.118 4.352 4.470 -0.000 0.000 0.337 26 S C 1.433 176.082 174.600 0.082 0.000 1.119 26 S CA 1.567 59.799 58.200 0.053 0.000 0.976 26 S CB -1.586 61.638 63.200 0.039 0.000 0.922 26 S HN 2.654 nan 8.310 nan 0.000 0.503 27 G N 0.275 109.141 108.800 0.111 0.000 2.205 27 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 27 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 27 G C -0.181 174.883 174.900 0.273 0.000 0.980 27 G CA 0.910 46.117 45.100 0.178 0.000 0.632 27 G HN 1.058 nan 8.290 nan 0.000 0.533 28 K N -0.499 119.990 120.400 0.149 0.000 2.238 28 K HA 0.835 5.155 4.320 -0.000 0.000 0.239 28 K C -0.751 175.735 176.600 -0.190 0.000 0.987 28 K CA -1.360 54.965 56.287 0.063 0.000 0.857 28 K CB 2.397 34.907 32.500 0.017 0.000 1.154 28 K HN 0.358 nan 8.250 nan 0.000 0.439 29 L N 1.903 122.788 121.223 -0.564 0.000 2.255 29 L HA 0.202 4.541 4.340 -0.000 0.000 0.289 29 L C -0.818 175.802 176.870 -0.417 0.000 1.046 29 L CA 0.157 54.604 54.840 -0.655 0.000 0.816 29 L CB 0.802 42.133 42.059 -1.212 0.000 1.197 29 L HN 0.582 nan 8.230 nan 0.000 0.427 30 Q N 5.632 125.274 119.800 -0.263 0.000 2.398 30 Q HA 0.251 4.591 4.340 -0.000 0.000 0.251 30 Q C 0.693 176.598 176.000 -0.158 0.000 0.999 30 Q CA -0.301 55.400 55.803 -0.170 0.000 0.874 30 Q CB 1.628 30.306 28.738 -0.099 0.000 1.215 30 Q HN 0.785 nan 8.270 nan 0.000 0.470 31 L N 0.987 122.115 121.223 -0.159 0.000 2.156 31 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 31 L C 1.131 177.962 176.870 -0.066 0.000 1.095 31 L CA 0.982 55.733 54.840 -0.147 0.000 0.770 31 L CB -0.054 41.886 42.059 -0.199 0.000 0.914 31 L HN 0.576 nan 8.230 nan 0.000 0.439 32 T N -2.970 111.594 114.554 0.016 0.000 2.912 32 T HA 0.381 4.731 4.350 -0.000 0.000 0.288 32 T C -0.376 174.344 174.700 0.033 0.000 1.030 32 T CA -1.008 61.125 62.100 0.055 0.000 1.020 32 T CB 2.399 71.380 68.868 0.188 0.000 1.056 32 T HN -0.144 nan 8.240 nan 0.000 0.480 33 K N 0.868 121.284 120.400 0.026 0.000 2.518 33 K HA 0.339 4.659 4.320 -0.000 0.000 0.276 33 K C -1.152 175.456 176.600 0.014 0.000 0.974 33 K CA 0.008 56.303 56.287 0.015 0.000 0.986 33 K CB -0.032 32.478 32.500 0.017 0.000 0.901 33 K HN 0.525 nan 8.250 nan 0.000 0.497 34 V N 4.989 124.905 119.914 0.003 0.000 2.655 34 V HA 0.185 4.305 4.120 -0.000 0.000 0.301 34 V C -0.605 175.487 176.094 -0.004 0.000 1.082 34 V CA -0.991 61.307 62.300 -0.002 0.000 0.899 34 V CB 1.878 33.695 31.823 -0.010 0.000 1.014 34 V HN 0.808 nan 8.190 nan 0.000 0.429 35 K N 2.370 122.768 120.400 -0.004 0.000 2.380 35 K HA 0.077 4.396 4.320 -0.000 0.000 0.267 35 K C 1.100 177.697 176.600 -0.005 0.000 0.990 35 K CA -0.025 56.259 56.287 -0.004 0.000 0.946 35 K CB 1.026 33.523 32.500 -0.005 0.000 0.937 35 K HN 0.827 nan 8.250 nan 0.000 0.491 36 E N 1.370 121.568 120.200 -0.004 0.000 2.187 36 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 36 E C 1.154 177.751 176.600 -0.005 0.000 1.004 36 E CA 1.792 58.190 56.400 -0.004 0.000 0.813 36 E CB -0.374 29.325 29.700 -0.002 0.000 0.736 36 E HN 0.608 nan 8.360 nan 0.000 0.468 37 N N 0.501 119.197 118.700 -0.007 0.000 2.550 37 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 37 N C 1.325 176.829 175.510 -0.011 0.000 1.110 37 N CA 1.120 54.165 53.050 -0.008 0.000 0.912 37 N CB 0.321 38.802 38.487 -0.010 0.000 0.968 37 N HN 0.404 nan 8.380 nan 0.000 0.448 38 G N 0.837 109.631 108.800 -0.011 0.000 2.195 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.224 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.224 38 G C 0.100 174.989 174.900 -0.019 0.000 0.990 38 G CA 0.163 45.255 45.100 -0.013 0.000 0.639 38 G HN 0.633 nan 8.290 nan 0.000 0.514 39 I N -0.219 120.339 120.570 -0.020 0.000 2.428 39 I HA 0.702 4.872 4.170 -0.000 0.000 0.289 39 I C -1.853 174.252 176.117 -0.020 0.000 1.019 39 I CA -2.648 58.636 61.300 -0.026 0.000 1.351 39 I CB 0.966 38.948 38.000 -0.030 0.000 1.412 39 I HN -0.137 nan 8.210 nan 0.000 0.513 40 P HA 0.094 nan 4.420 nan 0.000 0.271 40 P C -0.513 176.789 177.300 0.002 0.000 1.233 40 P CA -0.081 63.013 63.100 -0.010 0.000 0.795 40 P CB 0.428 32.116 31.700 -0.019 0.000 0.936 41 T N 1.240 115.807 114.554 0.020 0.000 2.876 41 T HA 0.542 4.892 4.350 -0.000 0.000 0.289 41 T C -2.620 172.109 174.700 0.048 0.000 1.014 41 T CA -1.645 60.471 62.100 0.027 0.000 0.986 41 T CB 1.278 70.160 68.868 0.024 0.000 1.021 41 T HN 0.211 nan 8.240 nan 0.000 0.458 42 P HA 0.364 nan 4.420 nan 0.000 0.279 42 P C -0.157 177.183 177.300 0.066 0.000 1.252 42 P CA -0.269 62.874 63.100 0.071 0.000 0.811 42 P CB 0.552 32.294 31.700 0.071 0.000 1.035 43 S N -1.809 113.938 115.700 0.078 0.000 3.635 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.328 43 S C 0.404 175.040 174.600 0.060 0.000 1.135 43 S CA 0.978 59.219 58.200 0.068 0.000 0.942 43 S CB -1.626 61.606 63.200 0.055 0.000 0.930 43 S HN 0.702 nan 8.310 nan 0.000 0.512 44 S N 0.038 115.778 115.700 0.068 0.000 2.616 44 S HA 0.839 5.308 4.470 -0.000 0.000 0.277 44 S C -0.479 174.150 174.600 0.047 0.000 1.234 44 S CA -0.532 57.701 58.200 0.055 0.000 1.028 44 S CB 1.197 64.435 63.200 0.063 0.000 0.988 44 S HN 0.523 nan 8.310 nan 0.000 0.522 45 L N 3.002 124.239 121.223 0.023 0.000 2.505 45 L HA 0.782 5.122 4.340 -0.000 0.000 0.266 45 L C -0.551 176.307 176.870 -0.020 0.000 0.954 45 L CA -0.138 54.704 54.840 0.003 0.000 0.852 45 L CB 1.628 43.695 42.059 0.014 0.000 1.282 45 L HN 0.814 nan 8.230 nan 0.000 0.403 46 G N 4.235 113.003 108.800 -0.054 0.000 2.719 46 G HA2 0.714 4.674 3.960 -0.000 0.000 0.298 46 G HA3 0.714 4.674 3.960 -0.000 0.000 0.298 46 G C -1.804 173.022 174.900 -0.124 0.000 1.411 46 G CA -0.684 44.370 45.100 -0.077 0.000 0.991 46 G HN 0.541 nan 8.290 nan 0.000 0.509 47 R N -0.096 120.326 120.500 -0.130 0.000 2.771 47 R HA 0.837 5.177 4.340 -0.000 0.000 0.274 47 R C -1.177 174.936 176.300 -0.311 0.000 0.987 47 R CA -1.029 54.923 56.100 -0.246 0.000 0.908 47 R CB 2.682 32.920 30.300 -0.103 0.000 1.213 47 R HN 0.868 nan 8.270 nan 0.000 0.468 48 A N 2.160 124.602 122.820 -0.629 0.000 2.465 48 A HA 0.739 5.058 4.320 -0.000 0.000 0.292 48 A C -1.569 175.602 177.584 -0.688 0.000 1.041 48 A CA -0.606 51.173 52.037 -0.429 0.000 0.718 48 A CB 0.945 19.774 19.000 -0.284 0.000 1.266 48 A HN 0.531 nan 8.150 nan 0.000 0.403 49 F N 0.351 120.383 119.950 0.135 0.000 2.603 49 F HA 0.550 5.076 4.527 -0.000 0.000 0.317 49 F C -0.202 175.835 175.800 0.395 0.000 1.066 49 F CA -0.813 57.309 58.000 0.205 0.000 0.941 49 F CB 1.301 40.327 39.000 0.044 0.000 1.291 49 F HN 0.623 nan 8.300 nan 0.000 0.472 50 Y N 1.298 121.859 120.300 0.434 0.000 2.497 50 Y HA 0.121 4.671 4.550 -0.000 0.000 0.334 50 Y C 1.572 177.482 175.900 0.016 0.000 1.199 50 Y CA -0.373 57.776 58.100 0.081 0.000 1.425 50 Y CB 1.193 39.525 38.460 -0.213 0.000 1.291 50 Y HN 0.645 nan 8.280 nan 0.000 0.562 51 S N 1.381 116.747 115.700 -0.556 0.000 2.547 51 S HA -0.043 4.426 4.470 -0.000 0.000 0.235 51 S C 0.708 175.052 174.600 -0.426 0.000 0.980 51 S CA 0.447 58.389 58.200 -0.429 0.000 0.941 51 S CB -0.274 62.661 63.200 -0.442 0.000 0.763 51 S HN 0.470 nan 8.310 nan 0.000 0.532 52 S N 2.666 118.022 115.700 -0.574 0.000 2.449 52 S HA 0.604 5.073 4.470 -0.000 0.000 0.310 52 S C -2.962 171.646 174.600 0.012 0.000 1.096 52 S CA -1.926 56.135 58.200 -0.231 0.000 1.095 52 S CB 0.767 63.858 63.200 -0.181 0.000 1.007 52 S HN 0.057 nan 8.310 nan 0.000 0.474 53 P HA 0.297 nan 4.420 nan 0.000 0.269 53 P C -1.005 176.388 177.300 0.154 0.000 1.209 53 P CA -0.232 62.908 63.100 0.068 0.000 0.776 53 P CB 0.325 32.053 31.700 0.046 0.000 0.876 54 I N 1.405 122.052 120.570 0.128 0.000 2.433 54 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 54 I C 0.402 176.538 176.117 0.033 0.000 1.001 54 I CA -0.383 60.991 61.300 0.123 0.000 1.119 54 I CB 1.715 39.765 38.000 0.083 0.000 1.289 54 I HN 0.257 nan 8.210 nan 0.000 0.438 55 Q N 5.395 125.171 119.800 -0.039 0.000 2.349 55 Q HA 0.269 4.608 4.340 -0.000 0.000 0.254 55 Q C 0.319 176.214 176.000 -0.174 0.000 0.980 55 Q CA -0.343 55.238 55.803 -0.370 0.000 0.924 55 Q CB 0.783 29.252 28.738 -0.447 0.000 1.209 55 Q HN 0.571 nan 8.270 nan 0.000 0.445 56 I N 4.469 124.929 120.570 -0.183 0.000 2.500 56 I HA -0.051 4.118 4.170 -0.000 0.000 0.252 56 I C 0.444 176.689 176.117 0.213 0.000 1.142 56 I CA 1.113 62.452 61.300 0.066 0.000 1.451 56 I CB -1.045 37.037 38.000 0.136 0.000 1.093 56 I HN 0.606 nan 8.210 nan 0.000 0.430 57 Y N -1.561 118.694 120.300 -0.075 0.000 2.750 57 Y HA 0.632 5.182 4.550 -0.001 0.000 0.335 57 Y C -1.481 174.370 175.900 -0.081 0.000 1.252 57 Y CA -2.197 55.883 58.100 -0.034 0.000 1.064 57 Y CB 0.864 39.328 38.460 0.006 0.000 1.321 57 Y HN -0.097 nan 8.280 nan 0.000 0.451 58 D N 0.303 120.789 120.400 0.142 0.000 2.542 58 D HA 0.446 5.086 4.640 -0.000 0.000 0.252 58 D C 0.562 176.954 176.300 0.153 0.000 1.222 58 D CA 0.015 54.038 54.000 0.038 0.000 0.895 58 D CB 1.857 42.673 40.800 0.026 0.000 1.207 58 D HN 0.947 nan 8.370 nan 0.000 0.558 59 K N 1.345 121.833 120.400 0.145 0.000 2.063 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 59 K C 1.825 178.485 176.600 0.100 0.000 1.048 59 K CA 2.231 58.617 56.287 0.164 0.000 0.928 59 K CB -1.163 31.421 32.500 0.141 0.000 0.713 59 K HN 0.546 nan 8.250 nan 0.000 0.442 60 S N 0.846 116.590 115.700 0.072 0.000 2.355 60 S HA -0.169 4.300 4.470 -0.000 0.000 0.222 60 S C 2.397 177.029 174.600 0.053 0.000 1.031 60 S CA 1.870 60.103 58.200 0.055 0.000 0.993 60 S CB -0.711 62.516 63.200 0.046 0.000 0.859 60 S HN 0.834 nan 8.310 nan 0.000 0.453 61 T N -2.210 112.378 114.554 0.057 0.000 3.057 61 T HA 0.440 4.790 4.350 -0.000 0.000 0.254 61 T C 1.611 176.346 174.700 0.058 0.000 1.094 61 T CA 0.738 62.869 62.100 0.051 0.000 1.088 61 T CB -0.303 68.594 68.868 0.048 0.000 0.934 61 T HN 1.023 nan 8.240 nan 0.000 0.497 62 G N 1.382 110.228 108.800 0.077 0.000 2.143 62 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.248 62 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.248 62 G C 0.219 175.169 174.900 0.082 0.000 0.991 62 G CA -0.018 45.128 45.100 0.078 0.000 0.689 62 G HN 1.200 nan 8.290 nan 0.000 0.522 63 A N -0.640 122.237 122.820 0.096 0.000 2.327 63 A HA 0.786 5.106 4.320 -0.000 0.000 0.283 63 A C 0.198 177.870 177.584 0.146 0.000 1.127 63 A CA 0.059 52.155 52.037 0.097 0.000 0.810 63 A CB 1.473 20.521 19.000 0.080 0.000 1.066 63 A HN 1.179 nan 8.150 nan 0.000 0.492 64 V N 1.615 121.615 119.914 0.143 0.000 2.540 64 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 64 V C 0.660 176.881 176.094 0.211 0.000 1.035 64 V CA -0.453 61.968 62.300 0.201 0.000 0.873 64 V CB 1.351 33.281 31.823 0.178 0.000 0.992 64 V HN 1.222 nan 8.190 nan 0.000 0.428 65 A N 3.426 126.407 122.820 0.268 0.000 2.351 65 A HA 0.688 5.008 4.320 -0.000 0.000 0.257 65 A C 0.348 178.151 177.584 0.365 0.000 1.087 65 A CA -0.065 52.144 52.037 0.287 0.000 0.798 65 A CB 0.501 19.688 19.000 0.312 0.000 1.033 65 A HN 0.741 nan 8.150 nan 0.000 0.488 66 S N 1.562 117.405 115.700 0.239 0.000 2.501 66 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 66 S C -0.771 173.914 174.600 0.142 0.000 1.096 66 S CA -0.442 57.812 58.200 0.090 0.000 1.063 66 S CB 0.620 63.797 63.200 -0.038 0.000 1.042 66 S HN 0.748 nan 8.310 nan 0.000 0.494 67 W N 0.427 121.728 121.300 0.002 0.000 2.988 67 W HA 0.828 5.488 4.660 -0.000 0.000 0.355 67 W C -1.446 174.905 176.519 -0.279 0.000 1.233 67 W CA -1.270 55.957 57.345 -0.197 0.000 1.176 67 W CB 0.988 30.358 29.460 -0.150 0.000 1.477 67 W HN 0.784 nan 8.180 nan 0.000 0.582 68 A N 0.872 123.605 122.820 -0.146 0.000 2.604 68 A HA 0.723 5.043 4.320 -0.000 0.000 0.295 68 A C -1.528 175.917 177.584 -0.231 0.000 1.067 68 A CA -0.441 51.429 52.037 -0.278 0.000 0.683 68 A CB 1.826 20.373 19.000 -0.755 0.000 1.281 68 A HN 0.737 nan 8.150 nan 0.000 0.407 69 T N 0.029 114.605 114.554 0.036 0.000 2.894 69 T HA 0.780 5.130 4.350 -0.000 0.000 0.309 69 T C -1.085 173.799 174.700 0.308 0.000 1.208 69 T CA 0.347 62.609 62.100 0.270 0.000 1.016 69 T CB 1.330 70.431 68.868 0.388 0.000 1.192 69 T HN 2.180 nan 8.240 nan 0.000 0.491 70 S N 2.600 118.599 115.700 0.498 0.000 2.536 70 S HA 0.915 5.385 4.470 -0.000 0.000 0.271 70 S C -1.304 173.642 174.600 0.577 0.000 1.134 70 S CA -0.835 57.560 58.200 0.326 0.000 0.897 70 S CB 1.357 64.703 63.200 0.244 0.000 1.094 70 S HN 0.996 nan 8.310 nan 0.000 0.473 71 F N -1.713 118.388 119.950 0.251 0.000 2.713 71 F HA 0.817 5.343 4.527 -0.000 0.000 0.311 71 F C -1.054 174.788 175.800 0.070 0.000 1.141 71 F CA -0.907 57.246 58.000 0.256 0.000 0.939 71 F CB 1.154 40.325 39.000 0.286 0.000 1.325 71 F HN 0.483 nan 8.300 nan 0.000 0.453 72 T N 2.332 117.038 114.554 0.254 0.000 2.786 72 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 72 T C -0.678 174.073 174.700 0.086 0.000 0.992 72 T CA -0.609 61.541 62.100 0.082 0.000 0.954 72 T CB 1.275 70.199 68.868 0.094 0.000 0.934 72 T HN 0.869 nan 8.240 nan 0.000 0.440 73 V N 0.934 120.853 119.914 0.009 0.000 2.919 73 V HA 0.783 4.903 4.120 -0.000 0.000 0.316 73 V C -0.535 175.565 176.094 0.010 0.000 1.077 73 V CA -1.045 61.246 62.300 -0.016 0.000 0.977 73 V CB 2.130 33.928 31.823 -0.040 0.000 1.039 73 V HN 0.719 nan 8.190 nan 0.000 0.441 74 K N 2.778 123.185 120.400 0.012 0.000 2.578 74 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 74 K C -1.788 174.830 176.600 0.030 0.000 0.955 74 K CA -0.552 55.760 56.287 0.042 0.000 0.825 74 K CB 1.796 34.314 32.500 0.030 0.000 1.151 74 K HN 0.844 nan 8.250 nan 0.000 0.432 75 I N 2.359 122.968 120.570 0.065 0.000 2.378 75 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 75 I C -0.390 175.774 176.117 0.078 0.000 0.992 75 I CA -0.498 60.821 61.300 0.033 0.000 1.154 75 I CB 2.049 40.093 38.000 0.073 0.000 1.315 75 I HN 0.412 nan 8.210 nan 0.000 0.448 76 S N 4.276 120.009 115.700 0.056 0.000 2.536 76 S HA 0.829 5.299 4.470 -0.000 0.000 0.287 76 S C -0.740 173.898 174.600 0.063 0.000 1.101 76 S CA -0.652 57.605 58.200 0.094 0.000 0.950 76 S CB 2.132 65.348 63.200 0.027 0.000 1.056 76 S HN 0.693 nan 8.310 nan 0.000 0.481 77 A N 3.352 126.182 122.820 0.016 0.000 2.371 77 A HA 0.880 5.200 4.320 -0.000 0.000 0.311 77 A C -2.762 174.702 177.584 -0.201 0.000 1.068 77 A CA -1.761 50.153 52.037 -0.206 0.000 0.744 77 A CB 0.189 18.768 19.000 -0.702 0.000 1.239 77 A HN 0.548 nan 8.150 nan 0.000 0.435 82 S N 0.580 115.981 115.700 -0.498 0.000 2.532 82 S HA 0.797 5.267 4.470 -0.000 0.000 0.301 82 S C -0.582 173.824 174.600 -0.322 0.000 1.083 82 S CA -0.370 57.535 58.200 -0.491 0.000 1.025 82 S CB 0.220 63.063 63.200 -0.594 0.000 1.056 82 S HN 0.516 nan 8.310 nan 0.000 0.494 83 F N 2.424 122.353 119.950 -0.035 0.000 2.529 83 F HA 0.503 5.030 4.527 -0.000 0.000 0.365 83 F C 0.891 176.777 175.800 0.144 0.000 1.102 83 F CA 0.251 58.268 58.000 0.029 0.000 1.271 83 F CB 0.397 39.393 39.000 -0.008 0.000 1.120 83 F HN 0.635 nan 8.300 nan 0.000 0.579 84 A N 2.719 125.756 122.820 0.362 0.000 2.594 84 A HA 0.342 4.662 4.320 -0.000 0.000 0.301 84 A C -0.316 177.451 177.584 0.305 0.000 1.022 84 A CA -0.708 51.516 52.037 0.311 0.000 0.738 84 A CB 0.838 20.035 19.000 0.328 0.000 1.263 84 A HN 0.640 nan 8.150 nan 0.000 0.409 85 D N 0.133 120.717 120.400 0.306 0.000 2.454 85 D HA 0.424 5.064 4.640 -0.000 0.000 0.219 85 D C 0.809 177.256 176.300 0.245 0.000 1.081 85 D CA 1.744 55.886 54.000 0.238 0.000 0.867 85 D CB 1.320 42.229 40.800 0.182 0.000 1.054 85 D HN 1.622 nan 8.370 nan 0.000 0.500 86 G N 0.810 109.796 108.800 0.310 0.000 2.361 86 G HA2 0.094 4.054 3.960 -0.000 0.000 0.331 86 G HA3 0.094 4.054 3.960 -0.000 0.000 0.331 86 G C -1.797 173.162 174.900 0.099 0.000 1.324 86 G CA -0.592 44.691 45.100 0.304 0.000 0.984 86 G HN 0.116 nan 8.290 nan 0.000 0.586 87 I N 0.023 120.705 120.570 0.187 0.000 2.647 87 I HA 0.827 4.997 4.170 -0.000 0.000 0.295 87 I C -0.098 176.194 176.117 0.292 0.000 1.078 87 I CA -0.883 60.471 61.300 0.090 0.000 1.048 87 I CB 1.869 39.925 38.000 0.092 0.000 1.239 87 I HN 1.544 nan 8.210 nan 0.000 0.421 88 A N 5.824 128.772 122.820 0.214 0.000 2.435 88 A HA 0.658 4.978 4.320 -0.000 0.000 0.304 88 A C -1.688 176.064 177.584 0.281 0.000 1.064 88 A CA -0.448 51.763 52.037 0.290 0.000 0.727 88 A CB 1.261 20.356 19.000 0.157 0.000 1.284 88 A HN 0.641 nan 8.150 nan 0.000 0.415 89 F N 2.118 122.223 119.950 0.258 0.000 2.410 89 F HA 0.692 5.219 4.527 -0.000 0.000 0.349 89 F C 0.164 175.991 175.800 0.044 0.000 1.117 89 F CA -0.287 57.744 58.000 0.050 0.000 1.104 89 F CB 0.971 40.115 39.000 0.241 0.000 1.122 89 F HN 0.817 nan 8.300 nan 0.000 0.483 90 A N 5.851 128.175 122.820 -0.826 0.000 2.469 90 A HA 0.814 5.133 4.320 -0.000 0.000 0.299 90 A C -2.001 175.252 177.584 -0.553 0.000 1.098 90 A CA -0.750 50.991 52.037 -0.494 0.000 0.737 90 A CB 1.430 20.293 19.000 -0.229 0.000 1.312 90 A HN 0.714 nan 8.150 nan 0.000 0.414 91 L N 1.796 122.841 121.223 -0.297 0.000 2.324 91 L HA 0.525 4.865 4.340 -0.000 0.000 0.274 91 L C 0.017 176.782 176.870 -0.175 0.000 1.012 91 L CA -0.311 54.386 54.840 -0.239 0.000 0.859 91 L CB 1.376 43.331 42.059 -0.172 0.000 1.224 91 L HN 0.681 nan 8.230 nan 0.000 0.429 92 V N 1.385 121.168 119.914 -0.218 0.000 2.994 92 V HA 0.811 4.931 4.120 -0.000 0.000 0.318 92 V C -2.580 173.370 176.094 -0.240 0.000 1.085 92 V CA -2.780 59.373 62.300 -0.244 0.000 0.998 92 V CB 1.674 33.298 31.823 -0.331 0.000 1.063 92 V HN 0.382 nan 8.190 nan 0.000 0.447 93 P HA 0.215 nan 4.420 nan 0.000 0.269 93 P C 1.082 178.255 177.300 -0.212 0.000 1.209 93 P CA -0.007 63.000 63.100 -0.155 0.000 0.776 93 P CB 0.826 32.454 31.700 -0.121 0.000 0.876 94 V N 3.189 123.006 119.914 -0.163 0.000 2.250 94 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 94 V C 2.471 178.442 176.094 -0.205 0.000 1.060 94 V CA 2.839 65.028 62.300 -0.185 0.000 1.030 94 V CB -1.757 29.990 31.823 -0.127 0.000 0.643 94 V HN 0.858 nan 8.190 nan 0.000 0.445 95 G N -1.346 107.358 108.800 -0.161 0.000 2.448 95 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 95 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 95 G C 0.886 175.687 174.900 -0.166 0.000 1.135 95 G CA 0.720 45.732 45.100 -0.146 0.000 0.784 95 G HN 0.495 nan 8.290 nan 0.000 0.543 96 S N 0.265 115.848 115.700 -0.196 0.000 4.039 96 S HA -0.139 4.331 4.470 -0.000 0.000 0.484 96 S C 0.200 174.701 174.600 -0.166 0.000 1.094 96 S CA 0.435 58.513 58.200 -0.203 0.000 0.867 96 S CB 0.083 63.110 63.200 -0.289 0.000 0.695 96 S HN 0.510 nan 8.310 nan 0.000 0.468 97 E N 4.692 124.825 120.200 -0.112 0.000 2.222 97 E HA 0.609 4.958 4.350 -0.000 0.000 0.267 97 E C -2.375 174.191 176.600 -0.057 0.000 0.963 97 E CA -2.071 54.288 56.400 -0.069 0.000 0.837 97 E CB 0.851 30.516 29.700 -0.058 0.000 1.183 97 E HN 0.347 nan 8.360 nan 0.000 0.403 98 P HA 0.050 nan 4.420 nan 0.000 0.269 98 P C -0.482 176.791 177.300 -0.045 0.000 1.211 98 P CA 0.254 63.341 63.100 -0.021 0.000 0.781 98 P CB 0.615 32.314 31.700 -0.003 0.000 0.877 99 R N 0.718 121.187 120.500 -0.053 0.000 3.139 99 R HA 0.451 4.790 4.340 -0.000 0.000 0.218 99 R C 0.375 176.651 176.300 -0.039 0.000 1.637 99 R CA -1.028 55.034 56.100 -0.065 0.000 0.971 99 R CB 0.405 30.649 30.300 -0.094 0.000 2.211 99 R HN 0.390 nan 8.270 nan 0.000 0.535 100 R N 1.876 122.337 120.500 -0.064 0.000 2.679 100 R HA -0.008 4.332 4.340 -0.000 0.000 0.268 100 R C 0.475 176.842 176.300 0.111 0.000 1.044 100 R CA 0.269 56.344 56.100 -0.041 0.000 1.105 100 R CB -0.001 30.122 30.300 -0.294 0.000 0.989 100 R HN 0.713 nan 8.270 nan 0.000 0.447 101 N N 0.059 118.837 118.700 0.130 0.000 2.460 101 N HA 0.399 5.139 4.740 -0.000 0.000 0.296 101 N C 0.761 176.413 175.510 0.237 0.000 1.319 101 N CA -0.563 52.579 53.050 0.153 0.000 0.945 101 N CB 0.189 38.735 38.487 0.099 0.000 1.096 101 N HN 0.468 nan 8.380 nan 0.000 0.538 102 G N -0.641 108.264 108.800 0.175 0.000 2.611 102 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.301 102 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.301 102 G C 0.829 175.835 174.900 0.176 0.000 1.233 102 G CA 0.377 45.581 45.100 0.172 0.000 0.993 102 G HN 0.999 nan 8.290 nan 0.000 0.553 103 G N -1.169 107.725 108.800 0.156 0.000 2.708 103 G HA2 0.196 4.156 3.960 -0.000 0.000 0.210 103 G HA3 0.196 4.156 3.960 -0.000 0.000 0.210 103 G C 1.179 176.097 174.900 0.030 0.000 1.141 103 G CA 1.504 46.689 45.100 0.141 0.000 0.788 103 G HN 0.591 nan 8.290 nan 0.000 0.531 104 Y N -0.490 119.927 120.300 0.195 0.000 2.466 104 Y HA 0.324 4.874 4.550 -0.000 0.000 0.272 104 Y C 1.673 177.645 175.900 0.120 0.000 1.169 104 Y CA -0.543 57.626 58.100 0.115 0.000 1.285 104 Y CB 0.173 38.676 38.460 0.071 0.000 1.078 104 Y HN 0.023 nan 8.280 nan 0.000 0.523 105 L N -0.434 120.912 121.223 0.205 0.000 4.312 105 L HA -0.379 3.960 4.340 -0.000 0.000 0.427 105 L C 1.502 178.411 176.870 0.066 0.000 1.149 105 L CA 0.835 55.747 54.840 0.121 0.000 0.978 105 L CB -2.052 40.081 42.059 0.123 0.000 1.963 105 L HN 0.493 nan 8.230 nan 0.000 0.970 106 G N -1.187 107.664 108.800 0.085 0.000 2.184 106 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 106 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 106 G C 0.548 175.416 174.900 -0.054 0.000 0.975 106 G CA 0.770 45.881 45.100 0.018 0.000 0.642 106 G HN 1.002 nan 8.290 nan 0.000 0.536 107 V N -4.318 115.530 119.914 -0.110 0.000 3.604 107 V HA 0.755 4.874 4.120 -0.000 0.000 0.277 107 V C 0.671 176.352 176.094 -0.688 0.000 1.399 107 V CA 0.166 62.221 62.300 -0.408 0.000 1.034 107 V CB -0.283 31.200 31.823 -0.566 0.000 0.824 107 V HN 0.285 nan 8.190 nan 0.000 0.439 108 F N 0.091 120.054 119.950 0.022 0.000 2.640 108 F HA 0.712 5.238 4.527 -0.001 0.000 0.324 108 F C 0.726 176.471 175.800 -0.091 0.000 1.077 108 F CA -0.943 57.050 58.000 -0.012 0.000 0.965 108 F CB 1.600 40.606 39.000 0.009 0.000 1.351 108 F HN -0.254 nan 8.300 nan 0.000 0.487 109 D N -0.731 119.701 120.400 0.053 0.000 2.479 109 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 109 D C 0.106 176.205 176.300 -0.335 0.000 1.104 109 D CA 0.742 54.590 54.000 -0.252 0.000 0.849 109 D CB 1.040 41.751 40.800 -0.148 0.000 1.072 109 D HN 0.367 nan 8.370 nan 0.000 0.502 110 S N 0.108 115.770 115.700 -0.064 0.000 2.643 110 S HA 0.197 4.666 4.470 -0.000 0.000 0.270 110 S C -0.965 173.594 174.600 -0.068 0.000 1.166 110 S CA -0.648 57.557 58.200 0.009 0.000 0.815 110 S CB 1.599 64.784 63.200 -0.024 0.000 1.139 110 S HN -0.082 nan 8.310 nan 0.000 0.472 111 D N 0.686 121.025 120.400 -0.103 0.000 2.342 111 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 111 D C 0.103 176.364 176.300 -0.066 0.000 1.101 111 D CA 0.028 53.903 54.000 -0.208 0.000 0.837 111 D CB 0.032 40.752 40.800 -0.134 0.000 0.938 111 D HN 0.273 nan 8.370 nan 0.000 0.508 112 V N 1.666 121.563 119.914 -0.028 0.000 2.427 112 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 112 V C -0.350 175.759 176.094 0.024 0.000 1.034 112 V CA -1.245 61.070 62.300 0.024 0.000 0.893 112 V CB 0.917 32.762 31.823 0.036 0.000 0.982 112 V HN 0.098 nan 8.190 nan 0.000 0.452 113 Y N 4.992 125.262 120.300 -0.050 0.000 2.805 113 Y HA 0.096 4.646 4.550 -0.000 0.000 0.331 113 Y C 0.466 176.356 175.900 -0.017 0.000 1.241 113 Y CA 0.785 58.858 58.100 -0.045 0.000 1.546 113 Y CB 0.229 38.670 38.460 -0.031 0.000 1.248 113 Y HN 0.764 nan 8.280 nan 0.000 0.559 114 N N 5.206 123.519 118.700 -0.646 0.000 2.607 114 N HA 0.062 4.801 4.740 -0.000 0.000 0.271 114 N C 0.117 175.257 175.510 -0.616 0.000 1.142 114 N CA -0.441 52.340 53.050 -0.450 0.000 0.810 114 N CB 0.282 38.653 38.487 -0.194 0.000 1.306 114 N HN 0.829 nan 8.380 nan 0.000 0.536 115 N N 1.399 119.689 118.700 -0.683 0.000 2.184 115 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 115 N C 1.336 176.749 175.510 -0.162 0.000 1.011 115 N CA 2.189 55.017 53.050 -0.370 0.000 0.867 115 N CB 0.169 38.642 38.487 -0.023 0.000 0.993 115 N HN 0.512 nan 8.380 nan 0.000 0.433 116 S N -1.273 114.352 115.700 -0.125 0.000 2.547 116 S HA 0.049 4.518 4.470 -0.000 0.000 0.235 116 S C 1.796 176.355 174.600 -0.068 0.000 0.980 116 S CA 0.600 58.759 58.200 -0.069 0.000 0.941 116 S CB -0.397 62.771 63.200 -0.052 0.000 0.763 116 S HN 0.442 nan 8.310 nan 0.000 0.532 117 A N 0.767 123.536 122.820 -0.084 0.000 2.067 117 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 117 A C 1.192 178.751 177.584 -0.041 0.000 1.156 117 A CA 0.595 52.604 52.037 -0.046 0.000 0.683 117 A CB -0.477 18.535 19.000 0.021 0.000 0.808 117 A HN 0.522 nan 8.150 nan 0.000 0.455 118 Q N 0.117 119.899 119.800 -0.030 0.000 2.416 118 Q HA -0.157 4.183 4.340 -0.000 0.000 0.319 118 Q C -0.823 175.168 176.000 -0.014 0.000 1.318 118 Q CA 1.454 57.252 55.803 -0.007 0.000 0.915 118 Q CB -2.438 26.292 28.738 -0.014 0.000 1.184 118 Q HN 0.577 nan 8.270 nan 0.000 0.444 119 T N -0.666 113.903 114.554 0.025 0.000 2.916 119 T HA 0.635 4.985 4.350 -0.000 0.000 0.298 119 T C -0.352 174.440 174.700 0.153 0.000 1.031 119 T CA -0.513 61.581 62.100 -0.010 0.000 0.993 119 T CB 2.537 71.268 68.868 -0.229 0.000 1.045 119 T HN 0.031 nan 8.240 nan 0.000 0.454 120 V N 1.967 121.950 119.914 0.114 0.000 2.656 120 V HA 0.950 5.070 4.120 -0.000 0.000 0.307 120 V C -0.403 175.802 176.094 0.184 0.000 1.051 120 V CA -0.607 61.819 62.300 0.210 0.000 0.893 120 V CB 1.695 33.624 31.823 0.177 0.000 0.999 120 V HN 1.163 nan 8.190 nan 0.000 0.426 121 A N 3.714 126.699 122.820 0.275 0.000 2.587 121 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 121 A C -1.595 176.142 177.584 0.255 0.000 1.087 121 A CA -0.577 51.600 52.037 0.234 0.000 0.692 121 A CB 2.232 21.360 19.000 0.214 0.000 1.291 121 A HN 0.649 nan 8.150 nan 0.000 0.407 122 V N 2.209 122.290 119.914 0.277 0.000 2.378 122 V HA 0.418 4.537 4.120 -0.000 0.000 0.288 122 V C -0.224 175.871 176.094 0.000 0.000 1.016 122 V CA -0.347 62.046 62.300 0.155 0.000 0.840 122 V CB 1.168 33.161 31.823 0.283 0.000 0.994 122 V HN 1.015 nan 8.190 nan 0.000 0.431 123 E N 4.140 124.217 120.200 -0.206 0.000 2.227 123 E HA 0.694 5.044 4.350 -0.000 0.000 0.268 123 E C -1.510 174.627 176.600 -0.770 0.000 0.990 123 E CA -0.750 55.503 56.400 -0.246 0.000 0.856 123 E CB 1.742 31.424 29.700 -0.030 0.000 1.159 123 E HN 0.415 nan 8.360 nan 0.000 0.401 124 F N 1.042 121.003 119.950 0.019 0.000 2.564 124 F HA 0.209 4.735 4.527 -0.001 0.000 0.361 124 F C -0.356 175.545 175.800 0.167 0.000 1.161 124 F CA -0.980 56.988 58.000 -0.054 0.000 1.198 124 F CB 1.060 39.941 39.000 -0.197 0.000 1.424 124 F HN 0.414 nan 8.300 nan 0.000 0.517 125 D N 1.638 122.068 120.400 0.050 0.000 2.339 125 D HA 0.077 4.717 4.640 -0.000 0.000 0.256 125 D C 1.180 177.521 176.300 0.068 0.000 1.214 125 D CA 0.278 54.252 54.000 -0.042 0.000 0.877 125 D CB 1.299 41.784 40.800 -0.524 0.000 1.111 125 D HN 0.545 nan 8.370 nan 0.000 0.478 126 T N 1.156 115.800 114.554 0.150 0.000 3.086 126 T HA 0.213 4.562 4.350 -0.000 0.000 0.250 126 T C 0.542 175.315 174.700 0.122 0.000 1.074 126 T CA -0.414 61.727 62.100 0.069 0.000 0.988 126 T CB 0.171 69.083 68.868 0.072 0.000 0.988 126 T HN 0.203 nan 8.240 nan 0.000 0.530 127 L N 0.887 122.200 121.223 0.150 0.000 2.476 127 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 127 L C -0.597 176.350 176.870 0.128 0.000 0.965 127 L CA -0.507 54.422 54.840 0.148 0.000 0.845 127 L CB 2.384 44.533 42.059 0.149 0.000 1.259 127 L HN -0.013 nan 8.230 nan 0.000 0.403 128 S N 3.369 119.125 115.700 0.095 0.000 2.455 128 S HA 0.356 4.825 4.470 -0.000 0.000 0.278 128 S C -0.249 174.275 174.600 -0.126 0.000 1.216 128 S CA -0.230 57.990 58.200 0.033 0.000 1.055 128 S CB -0.353 62.854 63.200 0.011 0.000 0.939 128 S HN 0.717 nan 8.310 nan 0.000 0.494 129 N N 2.790 121.314 118.700 -0.294 0.000 2.439 129 N HA 0.167 4.907 4.740 -0.000 0.000 0.249 129 N C 1.141 176.237 175.510 -0.689 0.000 1.003 129 N CA -0.409 52.272 53.050 -0.615 0.000 0.942 129 N CB 1.369 39.177 38.487 -1.132 0.000 1.115 129 N HN 0.525 nan 8.380 nan 0.000 0.505 130 S N 1.113 116.551 115.700 -0.438 0.000 2.389 130 S HA -0.264 4.205 4.470 -0.000 0.000 0.231 130 S C 2.101 176.501 174.600 -0.332 0.000 1.052 130 S CA 1.405 59.419 58.200 -0.309 0.000 1.053 130 S CB -0.797 62.280 63.200 -0.205 0.000 0.886 130 S HN 0.719 nan 8.310 nan 0.000 0.456 131 G N 0.566 109.084 108.800 -0.470 0.000 2.448 131 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.219 131 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.219 131 G C 0.976 175.838 174.900 -0.063 0.000 1.127 131 G CA 0.967 45.913 45.100 -0.257 0.000 0.766 131 G HN 0.925 nan 8.290 nan 0.000 0.552 132 W N -1.573 119.706 121.300 -0.035 0.000 1.583 132 W HA 0.463 5.123 4.660 -0.000 0.000 0.214 132 W C -0.985 175.504 176.519 -0.050 0.000 0.808 132 W CA -0.989 56.334 57.345 -0.037 0.000 0.964 132 W CB 0.237 29.674 29.460 -0.038 0.000 0.909 132 W HN -0.243 nan 8.180 nan 0.000 0.503 133 D N 2.716 122.997 120.400 -0.198 0.000 2.253 133 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 133 D C -2.009 174.187 176.300 -0.174 0.000 1.049 133 D CA -1.463 52.479 54.000 -0.097 0.000 0.929 133 D CB 1.373 42.111 40.800 -0.104 0.000 1.176 133 D HN -0.231 nan 8.370 nan 0.000 0.437 134 P HA 0.094 nan 4.420 nan 0.000 0.274 134 P C 0.813 178.010 177.300 -0.171 0.000 1.256 134 P CA -0.365 62.593 63.100 -0.236 0.000 0.795 134 P CB 0.599 32.109 31.700 -0.316 0.000 1.038 135 S N -0.511 115.134 115.700 -0.092 0.000 2.374 135 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 135 S C 1.113 175.709 174.600 -0.007 0.000 1.037 135 S CA 1.324 59.498 58.200 -0.045 0.000 1.024 135 S CB -0.608 62.578 63.200 -0.023 0.000 0.861 135 S HN 0.457 nan 8.310 nan 0.000 0.456 136 M N -0.677 118.936 119.600 0.022 0.000 2.758 136 M HA 0.550 5.030 4.480 -0.000 0.000 0.281 136 M C -0.431 175.998 176.300 0.215 0.000 1.082 136 M CA -0.928 54.419 55.300 0.078 0.000 0.866 136 M CB 0.406 33.038 32.600 0.053 0.000 1.662 136 M HN -0.337 nan 8.290 nan 0.000 0.515 137 K N 1.824 122.304 120.400 0.134 0.000 2.401 137 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 137 K C -0.778 176.007 176.600 0.309 0.000 1.018 137 K CA 0.237 56.598 56.287 0.123 0.000 0.981 137 K CB 0.158 32.513 32.500 -0.242 0.000 0.933 137 K HN 0.651 nan 8.250 nan 0.000 0.477 138 H N 0.628 119.857 119.070 0.266 0.000 2.966 138 H HA 0.455 5.011 4.556 -0.000 0.000 0.330 138 H C -0.928 174.539 175.328 0.231 0.000 1.292 138 H CA -1.049 55.156 56.048 0.263 0.000 1.127 138 H CB 0.751 30.594 29.762 0.135 0.000 1.863 138 H HN 0.327 nan 8.280 nan 0.000 0.543 139 I N 0.587 121.208 120.570 0.086 0.000 2.404 139 I HA 0.596 4.766 4.170 -0.000 0.000 0.293 139 I C 0.307 176.381 176.117 -0.071 0.000 0.992 139 I CA -0.457 60.704 61.300 -0.232 0.000 1.149 139 I CB 2.015 39.844 38.000 -0.285 0.000 1.315 139 I HN 0.812 nan 8.210 nan 0.000 0.446 140 G N 5.840 114.555 108.800 -0.142 0.000 2.660 140 G HA2 0.725 4.684 3.960 -0.000 0.000 0.294 140 G HA3 0.725 4.684 3.960 -0.000 0.000 0.294 140 G C -1.310 173.578 174.900 -0.019 0.000 1.369 140 G CA -0.540 44.566 45.100 0.010 0.000 0.912 140 G HN 0.434 nan 8.290 nan 0.000 0.479 141 I N 1.678 122.270 120.570 0.036 0.000 2.330 141 I HA 0.249 4.418 4.170 -0.000 0.000 0.289 141 I C -0.969 175.191 176.117 0.072 0.000 1.001 141 I CA -0.694 60.649 61.300 0.071 0.000 1.193 141 I CB 1.606 39.657 38.000 0.084 0.000 1.345 141 I HN 0.202 nan 8.210 nan 0.000 0.461 142 D N 6.767 127.226 120.400 0.098 0.000 2.233 142 D HA 0.338 4.978 4.640 -0.000 0.000 0.240 142 D C -0.435 175.932 176.300 0.111 0.000 1.074 142 D CA -0.204 53.816 54.000 0.034 0.000 0.838 142 D CB 2.561 43.366 40.800 0.008 0.000 1.124 142 D HN 0.049 nan 8.370 nan 0.000 0.475 143 V N 3.837 123.779 119.914 0.048 0.000 2.289 143 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 143 V C 0.240 176.418 176.094 0.140 0.000 1.026 143 V CA -0.798 61.593 62.300 0.152 0.000 0.807 143 V CB 0.064 31.991 31.823 0.173 0.000 1.044 143 V HN 0.562 nan 8.190 nan 0.000 0.443 144 N N 1.810 120.601 118.700 0.151 0.000 2.776 144 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 144 N C -0.045 175.321 175.510 -0.240 0.000 1.111 144 N CA 1.505 54.584 53.050 0.048 0.000 0.711 144 N CB -0.707 37.633 38.487 -0.245 0.000 1.065 144 N HN 0.942 nan 8.380 nan 0.000 0.556 145 S N -1.045 114.200 115.700 -0.758 0.000 2.608 145 S HA 0.378 4.848 4.470 -0.000 0.000 0.285 145 S C 0.217 174.081 174.600 -1.227 0.000 1.108 145 S CA -0.682 57.052 58.200 -0.776 0.000 0.858 145 S CB 0.613 63.644 63.200 -0.281 0.000 1.077 145 S HN 0.002 nan 8.310 nan 0.000 0.450 146 I N 2.560 122.564 120.570 -0.943 0.000 3.291 146 I HA 0.293 4.463 4.170 -0.000 0.000 0.279 146 I C 0.955 176.720 176.117 -0.588 0.000 1.294 146 I CA 0.857 61.692 61.300 -0.775 0.000 1.428 146 I CB -0.259 37.265 38.000 -0.795 0.000 1.070 146 I HN 0.593 nan 8.210 nan 0.000 0.478 147 K N 1.620 121.756 120.400 -0.441 0.000 2.219 147 K HA 0.196 4.516 4.320 -0.000 0.000 0.280 147 K C -0.136 176.416 176.600 -0.079 0.000 1.104 147 K CA -0.170 56.030 56.287 -0.146 0.000 0.925 147 K CB 0.321 32.795 32.500 -0.043 0.000 1.261 147 K HN 0.156 nan 8.250 nan 0.000 0.445 148 S N 3.840 119.536 115.700 -0.006 0.000 2.558 148 S HA -0.063 4.407 4.470 -0.000 0.000 0.291 148 S C 1.530 176.142 174.600 0.020 0.000 1.306 148 S CA -0.250 57.962 58.200 0.018 0.000 1.056 148 S CB 0.212 63.464 63.200 0.086 0.000 0.836 148 S HN 0.695 nan 8.310 nan 0.000 0.504 149 I N -0.927 119.655 120.570 0.020 0.000 3.564 149 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 149 I C 0.590 176.723 176.117 0.026 0.000 1.289 149 I CA 0.003 61.314 61.300 0.019 0.000 1.325 149 I CB -0.333 37.679 38.000 0.021 0.000 1.039 149 I HN 0.545 nan 8.210 nan 0.000 0.474 150 A N 0.683 123.525 122.820 0.037 0.000 2.583 150 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 150 A C -0.229 177.389 177.584 0.057 0.000 1.055 150 A CA 0.017 52.078 52.037 0.040 0.000 0.714 150 A CB 0.646 19.668 19.000 0.038 0.000 1.277 150 A HN 0.320 nan 8.150 nan 0.000 0.406 151 T N -1.886 112.704 114.554 0.061 0.000 2.812 151 T HA 0.860 5.210 4.350 -0.000 0.000 0.294 151 T C -1.194 173.563 174.700 0.095 0.000 1.159 151 T CA -0.674 61.484 62.100 0.097 0.000 1.008 151 T CB 1.447 70.380 68.868 0.108 0.000 1.289 151 T HN 1.979 nan 8.240 nan 0.000 0.514 152 V N 0.347 120.344 119.914 0.138 0.000 2.969 152 V HA 0.578 4.697 4.120 -0.000 0.000 0.304 152 V C -0.343 175.877 176.094 0.209 0.000 1.192 152 V CA -0.669 61.722 62.300 0.152 0.000 0.962 152 V CB 2.564 34.476 31.823 0.148 0.000 1.045 152 V HN 1.219 nan 8.190 nan 0.000 0.428 153 S N 4.165 119.990 115.700 0.209 0.000 2.572 153 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 153 S C -1.131 173.618 174.600 0.249 0.000 1.341 153 S CA 0.140 58.474 58.200 0.223 0.000 1.043 153 S CB 0.453 63.764 63.200 0.185 0.000 0.887 153 S HN 0.754 nan 8.310 nan 0.000 0.516 154 W N 3.181 124.427 121.300 -0.089 0.000 3.042 154 W HA 0.371 5.031 4.660 -0.000 0.000 0.337 154 W C -1.673 174.708 176.519 -0.230 0.000 1.086 154 W CA -1.040 56.045 57.345 -0.433 0.000 1.236 154 W CB 0.946 30.166 29.460 -0.400 0.000 1.381 154 W HN 0.459 nan 8.180 nan 0.000 0.472 155 D N 6.279 126.525 120.400 -0.257 0.000 2.479 155 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 155 D C -0.451 175.554 176.300 -0.491 0.000 1.131 155 D CA -0.351 53.505 54.000 -0.240 0.000 0.916 155 D CB 0.522 41.395 40.800 0.122 0.000 1.022 155 D HN 0.482 nan 8.370 nan 0.000 0.515 156 L N 3.032 123.624 121.223 -1.051 0.000 2.534 156 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 156 L C -0.341 176.227 176.870 -0.504 0.000 1.178 156 L CA -0.345 53.933 54.840 -0.937 0.000 0.907 156 L CB 0.465 41.706 42.059 -1.364 0.000 1.164 156 L HN 0.291 nan 8.230 nan 0.000 0.482 157 A N 4.803 127.314 122.820 -0.515 0.000 2.391 157 A HA 0.292 4.611 4.320 -0.000 0.000 0.316 157 A C 0.209 177.672 177.584 -0.202 0.000 1.381 157 A CA -0.584 51.199 52.037 -0.423 0.000 0.998 157 A CB -0.698 17.896 19.000 -0.677 0.000 1.147 157 A HN 0.848 nan 8.150 nan 0.000 0.545 158 N N 2.072 120.726 118.700 -0.077 0.000 2.359 158 N HA 0.240 4.980 4.740 -0.000 0.000 0.261 158 N C 1.410 176.954 175.510 0.056 0.000 1.267 158 N CA 1.947 55.047 53.050 0.083 0.000 0.864 158 N CB 0.263 38.901 38.487 0.253 0.000 1.063 158 N HN 1.198 nan 8.380 nan 0.000 0.474 159 G N 1.972 110.818 108.800 0.076 0.000 2.189 159 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.267 159 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.267 159 G C 0.020 174.953 174.900 0.055 0.000 0.975 159 G CA 0.561 45.695 45.100 0.056 0.000 0.644 159 G HN 0.633 nan 8.290 nan 0.000 0.537 160 E N 0.300 120.538 120.200 0.063 0.000 2.214 160 E HA 0.437 4.786 4.350 -0.000 0.000 0.274 160 E C 0.387 177.100 176.600 0.188 0.000 0.977 160 E CA -0.727 55.730 56.400 0.095 0.000 0.827 160 E CB 0.643 30.374 29.700 0.052 0.000 1.130 160 E HN 0.437 nan 8.360 nan 0.000 0.394 161 N N 0.742 119.539 118.700 0.161 0.000 2.407 161 N HA 0.162 4.902 4.740 -0.000 0.000 0.250 161 N C -1.026 174.587 175.510 0.171 0.000 1.236 161 N CA -0.037 53.096 53.050 0.138 0.000 0.879 161 N CB 0.545 39.084 38.487 0.086 0.000 1.088 161 N HN 0.335 nan 8.380 nan 0.000 0.450 162 A N 2.295 125.126 122.820 0.018 0.000 2.319 162 A HA 0.276 4.596 4.320 -0.000 0.000 0.310 162 A C -0.636 176.808 177.584 -0.233 0.000 1.152 162 A CA -0.674 51.227 52.037 -0.226 0.000 0.783 162 A CB 0.750 19.570 19.000 -0.301 0.000 1.184 162 A HN 0.660 nan 8.150 nan 0.000 0.474 163 E N 2.422 122.481 120.200 -0.234 0.000 2.073 163 E HA 0.419 4.768 4.350 -0.000 0.000 0.269 163 E C -1.061 175.349 176.600 -0.317 0.000 0.917 163 E CA -0.133 56.136 56.400 -0.218 0.000 0.757 163 E CB 1.284 30.921 29.700 -0.105 0.000 1.111 163 E HN 0.622 nan 8.360 nan 0.000 0.410 164 I N 3.130 123.380 120.570 -0.534 0.000 2.488 164 I HA 0.312 4.482 4.170 -0.000 0.000 0.299 164 I C -0.673 175.175 176.117 -0.449 0.000 0.984 164 I CA -0.833 60.097 61.300 -0.617 0.000 1.250 164 I CB 1.068 38.374 38.000 -1.157 0.000 1.389 164 I HN 0.344 nan 8.210 nan 0.000 0.488 165 L N 7.460 128.546 121.223 -0.228 0.000 2.476 165 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 165 L C -1.405 175.444 176.870 -0.036 0.000 0.965 165 L CA 0.015 54.797 54.840 -0.095 0.000 0.845 165 L CB 1.210 43.241 42.059 -0.047 0.000 1.259 165 L HN 0.430 nan 8.230 nan 0.000 0.403 166 I N 3.959 124.535 120.570 0.010 0.000 2.509 166 I HA 0.726 4.895 4.170 -0.000 0.000 0.293 166 I C -0.272 175.832 176.117 -0.021 0.000 1.020 166 I CA -0.354 60.982 61.300 0.061 0.000 1.088 166 I CB 2.373 40.496 38.000 0.204 0.000 1.267 166 I HN 0.738 nan 8.210 nan 0.000 0.430 167 T N 1.671 116.140 114.554 -0.142 0.000 2.900 167 T HA 0.560 4.910 4.350 -0.000 0.000 0.303 167 T C -1.421 172.966 174.700 -0.521 0.000 1.142 167 T CA -0.809 61.083 62.100 -0.347 0.000 1.007 167 T CB 1.937 70.630 68.868 -0.292 0.000 1.156 167 T HN 0.429 nan 8.240 nan 0.000 0.490 168 Y N 2.271 121.980 120.300 -0.986 0.000 2.346 168 Y HA 0.600 5.149 4.550 -0.000 0.000 0.332 168 Y C -0.915 174.634 175.900 -0.585 0.000 0.985 168 Y CA -1.109 56.446 58.100 -0.908 0.000 1.112 168 Y CB 1.688 39.241 38.460 -1.512 0.000 1.170 168 Y HN 0.848 nan 8.280 nan 0.000 0.447 169 N N 4.511 122.629 118.700 -0.969 0.000 2.501 169 N HA 0.320 5.060 4.740 -0.000 0.000 0.245 169 N C 0.319 175.394 175.510 -0.725 0.000 0.974 169 N CA 0.457 53.128 53.050 -0.632 0.000 0.941 169 N CB 1.771 40.007 38.487 -0.418 0.000 1.122 169 N HN 0.898 nan 8.380 nan 0.000 0.507 170 A N 3.641 126.220 122.820 -0.400 0.000 2.019 170 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 170 A C 2.000 179.502 177.584 -0.135 0.000 1.164 170 A CA 1.760 53.702 52.037 -0.158 0.000 0.644 170 A CB -0.499 18.539 19.000 0.064 0.000 0.805 170 A HN 0.722 nan 8.150 nan 0.000 0.449 171 A N -0.384 122.347 122.820 -0.149 0.000 1.898 171 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 171 A C 2.307 179.821 177.584 -0.117 0.000 1.181 171 A CA 2.325 54.299 52.037 -0.105 0.000 0.620 171 A CB -0.935 18.007 19.000 -0.096 0.000 0.819 171 A HN 0.776 nan 8.150 nan 0.000 0.442 172 T N -5.740 108.709 114.554 -0.175 0.000 3.040 172 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 172 T C 0.740 175.336 174.700 -0.174 0.000 1.058 172 T CA 0.920 62.927 62.100 -0.154 0.000 0.988 172 T CB 0.112 68.886 68.868 -0.157 0.000 0.993 172 T HN 0.506 nan 8.240 nan 0.000 0.519 173 S N -0.061 115.478 115.700 -0.269 0.000 3.380 173 S HA -0.125 4.345 4.470 -0.000 0.000 0.300 173 S C -0.160 174.296 174.600 -0.240 0.000 1.255 173 S CA 0.287 58.354 58.200 -0.222 0.000 0.963 173 S CB -1.723 61.471 63.200 -0.011 0.000 1.106 173 S HN 0.632 nan 8.310 nan 0.000 0.629 174 L N 1.589 122.587 121.223 -0.374 0.000 2.276 174 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 174 L C -0.115 176.594 176.870 -0.268 0.000 1.061 174 L CA 0.085 54.784 54.840 -0.235 0.000 0.807 174 L CB 1.113 43.060 42.059 -0.187 0.000 1.177 174 L HN 0.405 nan 8.230 nan 0.000 0.429 175 L N 5.842 127.048 121.223 -0.029 0.000 2.282 175 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 175 L C -1.178 175.690 176.870 -0.003 0.000 1.033 175 L CA -0.520 54.353 54.840 0.055 0.000 0.807 175 L CB 1.386 43.581 42.059 0.226 0.000 1.209 175 L HN 0.384 nan 8.230 nan 0.000 0.423 176 V N 4.350 124.236 119.914 -0.046 0.000 2.588 176 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 176 V C -0.197 175.899 176.094 0.003 0.000 1.042 176 V CA -0.516 61.766 62.300 -0.029 0.000 0.877 176 V CB 1.613 33.395 31.823 -0.067 0.000 0.996 176 V HN 0.862 nan 8.190 nan 0.000 0.425 177 A N 3.385 126.223 122.820 0.030 0.000 2.401 177 A HA 1.006 5.326 4.320 -0.000 0.000 0.310 177 A C -0.299 177.310 177.584 0.042 0.000 1.075 177 A CA -0.290 51.782 52.037 0.058 0.000 0.746 177 A CB 2.005 21.056 19.000 0.086 0.000 1.277 177 A HN 1.306 nan 8.150 nan 0.000 0.425 178 S N 1.097 116.819 115.700 0.036 0.000 2.556 178 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 178 S C -1.254 173.338 174.600 -0.013 0.000 1.135 178 S CA -0.597 57.619 58.200 0.026 0.000 0.858 178 S CB 1.214 64.416 63.200 0.004 0.000 1.114 178 S HN 1.563 nan 8.310 nan 0.000 0.468 179 L N 2.039 123.266 121.223 0.007 0.000 2.409 179 L HA 0.931 5.271 4.340 -0.000 0.000 0.262 179 L C -1.859 175.010 176.870 -0.002 0.000 0.992 179 L CA -0.730 54.053 54.840 -0.095 0.000 0.817 179 L CB 1.979 43.902 42.059 -0.227 0.000 1.350 179 L HN 0.746 nan 8.230 nan 0.000 0.411 180 V N 2.556 122.407 119.914 -0.104 0.000 2.733 180 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 180 V C -1.248 174.801 176.094 -0.075 0.000 1.084 180 V CA -0.495 61.789 62.300 -0.026 0.000 0.905 180 V CB 1.939 33.748 31.823 -0.023 0.000 1.010 180 V HN 0.731 nan 8.190 nan 0.000 0.424 181 H N 6.341 125.493 119.070 0.137 0.000 2.700 181 H HA 0.284 4.840 4.556 -0.000 0.000 0.269 181 H C -1.576 173.799 175.328 0.079 0.000 1.222 181 H CA -1.728 54.395 56.048 0.125 0.000 1.254 181 H CB 1.629 31.504 29.762 0.188 0.000 1.413 181 H HN 0.447 nan 8.280 nan 0.000 0.507 182 P HA -0.256 nan 4.420 nan 0.000 0.217 182 P C 1.483 178.838 177.300 0.091 0.000 1.151 182 P CA 1.508 64.663 63.100 0.092 0.000 0.849 182 P CB 0.337 32.074 31.700 0.063 0.000 0.787 183 S N 0.570 116.334 115.700 0.107 0.000 2.370 183 S HA -0.139 4.330 4.470 -0.000 0.000 0.226 183 S C 1.818 176.457 174.600 0.065 0.000 1.033 183 S CA 0.934 59.179 58.200 0.075 0.000 1.011 183 S CB -0.878 62.363 63.200 0.069 0.000 0.852 183 S HN 0.187 nan 8.310 nan 0.000 0.457 184 R N 0.711 121.264 120.500 0.088 0.000 2.362 184 R HA 0.322 4.662 4.340 -0.000 0.000 0.227 184 R C 0.077 176.420 176.300 0.070 0.000 0.905 184 R CA 0.018 56.159 56.100 0.069 0.000 1.067 184 R CB -0.223 30.116 30.300 0.066 0.000 1.078 184 R HN 0.396 nan 8.270 nan 0.000 0.516 185 R N 1.000 121.546 120.500 0.077 0.000 3.641 185 R HA -0.133 4.207 4.340 -0.000 0.000 0.286 185 R C -0.258 176.064 176.300 0.036 0.000 1.153 185 R CA 1.250 57.380 56.100 0.049 0.000 0.775 185 R CB -2.369 27.947 30.300 0.027 0.000 1.215 185 R HN 0.440 nan 8.270 nan 0.000 0.474 186 T N -2.143 112.458 114.554 0.078 0.000 2.902 186 T HA 0.695 5.044 4.350 -0.000 0.000 0.283 186 T C 0.141 174.822 174.700 -0.032 0.000 1.009 186 T CA -0.160 61.947 62.100 0.012 0.000 1.051 186 T CB 2.264 71.204 68.868 0.120 0.000 0.999 186 T HN 0.234 nan 8.240 nan 0.000 0.474 187 S N 1.083 116.604 115.700 -0.298 0.000 2.541 187 S HA 0.718 5.187 4.470 -0.000 0.000 0.271 187 S C -1.848 172.437 174.600 -0.526 0.000 1.133 187 S CA -1.013 57.046 58.200 -0.235 0.000 0.876 187 S CB 0.861 64.003 63.200 -0.096 0.000 1.105 187 S HN 0.762 nan 8.310 nan 0.000 0.470 188 Y N 0.579 120.904 120.300 0.041 0.000 2.545 188 Y HA 0.810 5.360 4.550 -0.000 0.000 0.348 188 Y C -0.326 175.581 175.900 0.011 0.000 1.002 188 Y CA -1.147 56.981 58.100 0.047 0.000 1.039 188 Y CB 1.707 40.213 38.460 0.077 0.000 1.271 188 Y HN 0.910 nan 8.280 nan 0.000 0.467 189 I N 2.700 123.365 120.570 0.159 0.000 2.827 189 I HA 0.686 4.856 4.170 -0.000 0.000 0.298 189 I C -2.137 174.026 176.117 0.077 0.000 1.235 189 I CA -1.023 60.327 61.300 0.084 0.000 1.021 189 I CB 2.409 40.431 38.000 0.037 0.000 1.259 189 I HN 0.658 nan 8.210 nan 0.000 0.427 190 L N 6.087 127.340 121.223 0.050 0.000 2.506 190 L HA 0.816 5.155 4.340 -0.000 0.000 0.257 190 L C -1.616 175.270 176.870 0.026 0.000 0.964 190 L CA 0.133 54.998 54.840 0.043 0.000 0.836 190 L CB 2.317 44.401 42.059 0.042 0.000 1.384 190 L HN 0.666 nan 8.230 nan 0.000 0.410 191 S N 1.884 117.597 115.700 0.022 0.000 2.533 191 S HA 0.911 5.380 4.470 -0.000 0.000 0.271 191 S C -1.161 173.449 174.600 0.016 0.000 1.143 191 S CA -0.626 57.581 58.200 0.011 0.000 0.891 191 S CB 2.005 65.199 63.200 -0.011 0.000 1.105 191 S HN 0.861 nan 8.310 nan 0.000 0.468 192 E N 0.592 120.805 120.200 0.022 0.000 2.375 192 E HA 0.444 4.793 4.350 -0.000 0.000 0.280 192 E C -1.228 175.395 176.600 0.038 0.000 0.972 192 E CA -0.522 55.895 56.400 0.028 0.000 0.782 192 E CB 1.829 31.554 29.700 0.042 0.000 1.229 192 E HN 0.776 nan 8.360 nan 0.000 0.439 193 R N 2.062 122.579 120.500 0.028 0.000 2.442 193 R HA 0.555 4.895 4.340 -0.000 0.000 0.291 193 R C -1.158 175.193 176.300 0.085 0.000 1.069 193 R CA -0.182 55.941 56.100 0.038 0.000 1.022 193 R CB 0.537 30.845 30.300 0.013 0.000 0.976 193 R HN 0.261 nan 8.270 nan 0.000 0.443 194 V N 4.222 124.231 119.914 0.158 0.000 2.577 194 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 194 V C -0.891 175.316 176.094 0.189 0.000 1.042 194 V CA -0.830 61.576 62.300 0.176 0.000 0.872 194 V CB 1.750 33.704 31.823 0.217 0.000 0.998 194 V HN 0.806 nan 8.190 nan 0.000 0.423 195 D N 3.681 124.144 120.400 0.104 0.000 2.517 195 D HA 0.219 4.859 4.640 -0.000 0.000 0.220 195 D C 1.022 177.339 176.300 0.029 0.000 1.158 195 D CA -0.039 54.002 54.000 0.069 0.000 0.992 195 D CB 0.538 41.355 40.800 0.029 0.000 1.058 195 D HN 0.504 nan 8.370 nan 0.000 0.516 196 I N 1.696 122.275 120.570 0.015 0.000 2.194 196 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 196 I C 2.247 178.276 176.117 -0.148 0.000 1.093 196 I CA 1.781 63.039 61.300 -0.070 0.000 1.355 196 I CB 0.025 37.895 38.000 -0.215 0.000 1.046 196 I HN 0.489 nan 8.210 nan 0.000 0.413 197 T N -2.435 111.931 114.554 -0.313 0.000 3.025 197 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 197 T C 1.629 176.128 174.700 -0.335 0.000 1.126 197 T CA 1.452 63.121 62.100 -0.718 0.000 1.105 197 T CB -0.533 67.907 68.868 -0.713 0.000 0.884 197 T HN 0.480 nan 8.240 nan 0.000 0.522 198 N N 0.307 118.931 118.700 -0.126 0.000 2.322 198 N HA -0.015 4.724 4.740 -0.000 0.000 0.181 198 N C 1.171 176.713 175.510 0.052 0.000 1.088 198 N CA 0.319 53.359 53.050 -0.018 0.000 0.885 198 N CB 0.428 38.919 38.487 0.006 0.000 1.013 198 N HN 0.427 nan 8.380 nan 0.000 0.472 199 E N 0.141 120.376 120.200 0.058 0.000 2.431 199 E HA 0.227 4.577 4.350 -0.000 0.000 0.200 199 E C 0.272 176.926 176.600 0.091 0.000 0.995 199 E CA 0.127 56.589 56.400 0.103 0.000 0.915 199 E CB 1.284 31.062 29.700 0.130 0.000 0.930 199 E HN 0.331 nan 8.360 nan 0.000 0.496 200 L N 1.090 122.376 121.223 0.105 0.000 2.303 200 L HA 0.449 4.788 4.340 -0.000 0.000 0.256 200 L C -2.512 174.497 176.870 0.232 0.000 1.034 200 L CA -2.321 52.599 54.840 0.133 0.000 0.832 200 L CB 2.365 44.499 42.059 0.126 0.000 1.403 200 L HN -0.206 nan 8.230 nan 0.000 0.419 201 P HA 0.185 nan 4.420 nan 0.000 0.279 201 P C -0.032 177.222 177.300 -0.077 0.000 1.276 201 P CA -0.387 62.771 63.100 0.098 0.000 0.801 201 P CB 0.964 32.683 31.700 0.031 0.000 1.127 202 E N -0.846 119.121 120.200 -0.388 0.000 2.118 202 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 202 E C -0.128 176.048 176.600 -0.706 0.000 0.992 202 E CA 1.383 57.212 56.400 -0.952 0.000 0.804 202 E CB -0.136 29.139 29.700 -0.708 0.000 0.741 202 E HN 0.437 nan 8.360 nan 0.000 0.458 203 Y N -0.766 119.404 120.300 -0.217 0.000 2.393 203 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 203 Y C -0.017 175.808 175.900 -0.125 0.000 0.988 203 Y CA -1.074 56.941 58.100 -0.142 0.000 1.078 203 Y CB 1.787 40.176 38.460 -0.118 0.000 1.203 203 Y HN -0.243 nan 8.280 nan 0.000 0.453 204 V N -1.600 118.319 119.914 0.009 0.000 3.181 204 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 204 V C -0.681 175.355 176.094 -0.097 0.000 1.214 204 V CA -0.973 61.283 62.300 -0.074 0.000 1.053 204 V CB 1.953 33.710 31.823 -0.111 0.000 1.069 204 V HN 0.614 nan 8.190 nan 0.000 0.441 205 S N 0.819 116.407 115.700 -0.187 0.000 2.509 205 S HA 0.829 5.299 4.470 -0.000 0.000 0.297 205 S C -0.334 174.205 174.600 -0.102 0.000 1.118 205 S CA -0.319 57.777 58.200 -0.174 0.000 1.074 205 S CB 1.502 64.443 63.200 -0.431 0.000 1.038 205 S HN 1.648 nan 8.310 nan 0.000 0.498 206 V N 0.235 120.177 119.914 0.046 0.000 2.628 206 V HA 1.096 5.216 4.120 -0.000 0.000 0.306 206 V C 0.275 176.504 176.094 0.226 0.000 1.045 206 V CA -0.094 62.184 62.300 -0.037 0.000 0.905 206 V CB 0.879 32.540 31.823 -0.271 0.000 0.997 206 V HN 1.067 nan 8.190 nan 0.000 0.436 207 G N 2.712 111.306 108.800 -0.344 0.000 2.392 207 G HA2 0.523 4.483 3.960 -0.000 0.000 0.260 207 G HA3 0.523 4.483 3.960 -0.000 0.000 0.260 207 G C -1.793 172.248 174.900 -1.432 0.000 1.226 207 G CA -0.618 43.946 45.100 -0.895 0.000 0.913 207 G HN 0.780 nan 8.290 nan 0.000 0.483 208 F N -0.087 119.331 119.950 -0.888 0.000 2.598 208 F HA 0.866 5.393 4.527 -0.000 0.000 0.327 208 F C 0.495 175.935 175.800 -0.600 0.000 1.057 208 F CA -0.930 56.669 58.000 -0.668 0.000 0.957 208 F CB 2.572 41.179 39.000 -0.654 0.000 1.278 208 F HN 0.492 nan 8.300 nan 0.000 0.484 209 S N 0.594 116.195 115.700 -0.165 0.000 2.572 209 S HA 0.880 5.350 4.470 -0.000 0.000 0.274 209 S C -1.500 173.013 174.600 -0.145 0.000 1.150 209 S CA -0.347 57.756 58.200 -0.162 0.000 0.944 209 S CB 1.259 64.391 63.200 -0.114 0.000 1.071 209 S HN 1.031 nan 8.310 nan 0.000 0.479 210 A N 2.548 125.250 122.820 -0.196 0.000 2.549 210 A HA 0.896 5.215 4.320 -0.000 0.000 0.297 210 A C -0.475 176.969 177.584 -0.235 0.000 1.061 210 A CA -0.615 51.215 52.037 -0.344 0.000 0.690 210 A CB 1.609 20.202 19.000 -0.678 0.000 1.287 210 A HN 1.055 nan 8.150 nan 0.000 0.402 211 T N -1.114 113.330 114.554 -0.184 0.000 2.896 211 T HA 0.838 5.188 4.350 -0.000 0.000 0.297 211 T C -0.035 174.752 174.700 0.144 0.000 1.108 211 T CA -0.066 62.038 62.100 0.006 0.000 1.004 211 T CB 1.432 70.337 68.868 0.061 0.000 1.159 211 T HN 1.406 nan 8.240 nan 0.000 0.499 212 T N -0.942 113.716 114.554 0.173 0.000 2.948 212 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 212 T C 0.884 175.686 174.700 0.171 0.000 1.019 212 T CA -0.580 61.649 62.100 0.215 0.000 1.013 212 T CB 0.941 69.911 68.868 0.171 0.000 1.117 212 T HN 1.061 nan 8.240 nan 0.000 0.533 213 G N -0.318 108.595 108.800 0.188 0.000 2.614 213 G HA2 0.400 4.360 3.960 -0.000 0.000 0.239 213 G HA3 0.400 4.360 3.960 -0.000 0.000 0.239 213 G C 0.521 175.498 174.900 0.128 0.000 1.240 213 G CA -0.820 44.381 45.100 0.169 0.000 0.842 213 G HN 0.796 nan 8.290 nan 0.000 0.584 214 L N 0.447 121.721 121.223 0.084 0.000 2.591 214 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 214 L C 0.910 177.824 176.870 0.073 0.000 1.133 214 L CA 0.158 55.040 54.840 0.071 0.000 0.880 214 L CB -0.240 41.851 42.059 0.053 0.000 1.033 214 L HN 0.245 nan 8.230 nan 0.000 0.450 215 S N -1.104 114.665 115.700 0.115 0.000 2.621 215 S HA 0.233 4.702 4.470 -0.000 0.000 0.302 215 S C 0.810 175.515 174.600 0.175 0.000 1.093 215 S CA -0.758 57.535 58.200 0.156 0.000 1.017 215 S CB 2.166 65.504 63.200 0.230 0.000 1.077 215 S HN 0.015 nan 8.310 nan 0.000 0.517 216 E N 1.617 121.889 120.200 0.121 0.000 2.171 216 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 216 E C 1.553 178.172 176.600 0.033 0.000 0.997 216 E CA 1.202 57.642 56.400 0.067 0.000 0.810 216 E CB -0.384 29.340 29.700 0.040 0.000 0.738 216 E HN 0.826 nan 8.360 nan 0.000 0.467 217 G N -1.502 107.313 108.800 0.026 0.000 3.453 217 G HA2 0.019 3.979 3.960 -0.000 0.000 0.263 217 G HA3 0.019 3.979 3.960 -0.000 0.000 0.263 217 G C -0.272 174.424 174.900 -0.340 0.000 1.060 217 G CA -0.325 44.679 45.100 -0.161 0.000 0.793 217 G HN 0.057 nan 8.290 nan 0.000 0.532 218 Y N 1.724 122.015 120.300 -0.014 0.000 2.931 218 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 218 Y C 0.351 176.263 175.900 0.020 0.000 1.115 218 Y CA -1.119 56.982 58.100 0.002 0.000 1.283 218 Y CB 0.152 38.628 38.460 0.026 0.000 1.215 218 Y HN 0.163 nan 8.280 nan 0.000 0.534 219 I N -0.447 120.147 120.570 0.040 0.000 2.894 219 I HA 0.814 4.984 4.170 -0.000 0.000 0.302 219 I C -1.138 174.978 176.117 -0.001 0.000 1.188 219 I CA -1.168 60.158 61.300 0.044 0.000 1.014 219 I CB 2.965 40.971 38.000 0.009 0.000 1.242 219 I HN 0.361 nan 8.210 nan 0.000 0.430 220 E N 2.000 122.206 120.200 0.009 0.000 2.416 220 E HA 0.458 4.808 4.350 -0.000 0.000 0.280 220 E C -1.504 174.972 176.600 -0.207 0.000 1.055 220 E CA -0.829 55.538 56.400 -0.056 0.000 0.825 220 E CB 2.113 31.846 29.700 0.055 0.000 1.312 220 E HN 0.764 nan 8.360 nan 0.000 0.452 221 T N -1.141 113.271 114.554 -0.236 0.000 2.934 221 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 221 T C -0.446 173.978 174.700 -0.460 0.000 1.005 221 T CA -0.670 61.286 62.100 -0.240 0.000 1.041 221 T CB 0.941 69.749 68.868 -0.100 0.000 1.042 221 T HN 0.505 nan 8.240 nan 0.000 0.505 222 H N 1.795 120.851 119.070 -0.022 0.000 2.854 222 H HA 0.362 4.918 4.556 -0.000 0.000 0.275 222 H C -1.244 173.999 175.328 -0.143 0.000 1.198 222 H CA -0.677 55.332 56.048 -0.065 0.000 1.489 222 H CB 0.860 30.578 29.762 -0.073 0.000 1.519 222 H HN 0.638 nan 8.280 nan 0.000 0.503 223 D N 2.489 122.852 120.400 -0.061 0.000 2.308 223 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 223 D C 0.082 176.267 176.300 -0.193 0.000 1.059 223 D CA -0.541 53.380 54.000 -0.132 0.000 0.830 223 D CB 3.060 43.813 40.800 -0.078 0.000 1.161 223 D HN 0.128 nan 8.370 nan 0.000 0.494 224 V N 3.655 123.363 119.914 -0.345 0.000 2.350 224 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 224 V C 1.330 177.324 176.094 -0.167 0.000 1.028 224 V CA -0.419 61.654 62.300 -0.379 0.000 0.860 224 V CB 1.376 32.711 31.823 -0.812 0.000 0.990 224 V HN 0.492 nan 8.190 nan 0.000 0.453 225 L N 3.507 124.771 121.223 0.068 0.000 2.477 225 L HA 0.264 4.603 4.340 -0.000 0.000 0.220 225 L C 0.774 177.911 176.870 0.445 0.000 1.106 225 L CA 0.503 55.476 54.840 0.221 0.000 0.851 225 L CB 0.288 42.431 42.059 0.140 0.000 0.994 225 L HN 0.819 nan 8.230 nan 0.000 0.462 226 S N -2.064 113.952 115.700 0.527 0.000 2.565 226 S HA 0.471 4.940 4.470 -0.000 0.000 0.274 226 S C -2.170 172.887 174.600 0.762 0.000 1.144 226 S CA -0.782 57.756 58.200 0.565 0.000 0.849 226 S CB 1.953 65.349 63.200 0.327 0.000 1.103 226 S HN 0.154 nan 8.310 nan 0.000 0.455 227 W N 1.826 123.457 121.300 0.552 0.000 3.573 227 W HA 0.735 5.395 4.660 -0.000 0.000 0.306 227 W C -1.737 175.100 176.519 0.531 0.000 1.227 227 W CA -0.324 57.417 57.345 0.659 0.000 1.212 227 W CB 1.622 31.632 29.460 0.917 0.000 1.331 227 W HN 0.919 nan 8.180 nan 0.000 0.524 228 S N 4.743 120.682 115.700 0.399 0.000 2.548 228 S HA 0.828 5.298 4.470 -0.000 0.000 0.286 228 S C -1.819 172.666 174.600 -0.191 0.000 1.098 228 S CA -0.555 57.602 58.200 -0.071 0.000 0.930 228 S CB 2.276 65.459 63.200 -0.027 0.000 1.070 228 S HN 0.350 nan 8.310 nan 0.000 0.480 229 F N 1.020 120.462 119.950 -0.846 0.000 2.608 229 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 229 F C -1.371 174.156 175.800 -0.455 0.000 1.103 229 F CA -0.267 57.326 58.000 -0.679 0.000 0.954 229 F CB 1.299 39.572 39.000 -1.211 0.000 1.267 229 F HN 0.784 nan 8.300 nan 0.000 0.444 230 A N 3.204 125.496 122.820 -0.879 0.000 2.488 230 A HA 0.734 5.053 4.320 -0.000 0.000 0.298 230 A C -1.574 175.679 177.584 -0.550 0.000 1.044 230 A CA -0.410 51.366 52.037 -0.436 0.000 0.693 230 A CB 1.762 20.733 19.000 -0.049 0.000 1.272 230 A HN 0.897 nan 8.150 nan 0.000 0.402 231 S N 1.155 116.755 115.700 -0.168 0.000 2.540 231 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 231 S C -1.369 173.281 174.600 0.084 0.000 1.123 231 S CA -0.546 57.672 58.200 0.030 0.000 0.907 231 S CB 1.413 64.754 63.200 0.235 0.000 1.081 231 S HN 0.718 nan 8.310 nan 0.000 0.476 232 K N 3.718 124.182 120.400 0.107 0.000 2.578 232 K HA 0.429 4.749 4.320 -0.000 0.000 0.250 232 K C -1.953 174.710 176.600 0.105 0.000 0.955 232 K CA -0.665 55.673 56.287 0.085 0.000 0.825 232 K CB 1.369 33.896 32.500 0.046 0.000 1.151 232 K HN 0.586 nan 8.250 nan 0.000 0.432 233 L N 6.804 128.084 121.223 0.095 0.000 2.276 233 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 233 L C -2.520 174.391 176.870 0.068 0.000 1.024 233 L CA -1.809 53.085 54.840 0.091 0.000 0.826 233 L CB 1.047 43.152 42.059 0.076 0.000 1.211 233 L HN 0.459 nan 8.230 nan 0.000 0.422 234 P HA 0.190 nan 4.420 nan 0.000 0.275 234 P C -0.472 176.856 177.300 0.046 0.000 1.270 234 P CA -0.144 62.985 63.100 0.049 0.000 0.791 234 P CB 0.708 32.434 31.700 0.044 0.000 1.089 235 D N -0.897 119.526 120.400 0.038 0.000 2.301 235 D HA -0.004 4.636 4.640 -0.000 0.000 0.206 235 D C 0.116 176.437 176.300 0.035 0.000 0.979 235 D CA 0.993 55.015 54.000 0.036 0.000 0.874 235 D CB 0.165 40.983 40.800 0.030 0.000 0.968 235 D HN 0.523 nan 8.370 nan 0.000 0.510 236 D N -0.533 119.887 120.400 0.034 0.000 2.654 236 D HA 0.101 4.741 4.640 -0.000 0.000 0.255 236 D C 1.194 177.515 176.300 0.036 0.000 1.101 236 D CA -0.520 53.499 54.000 0.032 0.000 1.116 236 D CB 0.569 41.384 40.800 0.024 0.000 1.348 236 D HN -0.193 nan 8.370 nan 0.000 0.609 237 S N -0.978 114.742 115.700 0.032 0.000 2.370 237 S HA -0.125 4.344 4.470 -0.000 0.000 0.226 237 S C 0.890 175.506 174.600 0.026 0.000 1.033 237 S CA 0.918 59.137 58.200 0.032 0.000 1.011 237 S CB -1.508 61.706 63.200 0.024 0.000 0.852 237 S HN 0.637 nan 8.310 nan 0.000 0.457 238 T N 3.488 118.054 114.554 0.019 0.000 2.750 238 T HA 0.424 4.774 4.350 -0.000 0.000 0.277 238 T C 0.228 174.936 174.700 0.014 0.000 0.996 238 T CA 0.387 62.494 62.100 0.012 0.000 1.195 238 T CB 0.028 68.901 68.868 0.008 0.000 0.963 238 T HN 0.604 nan 8.240 nan 0.000 0.516 239 A N 2.857 125.681 122.820 0.006 0.000 2.293 239 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 239 A C 0.459 178.036 177.584 -0.012 0.000 1.119 239 A CA -0.586 51.453 52.037 0.004 0.000 0.823 239 A CB 0.516 19.513 19.000 -0.004 0.000 1.097 239 A HN 1.001 nan 8.150 nan 0.000 0.491 240 E N 2.565 122.757 120.200 -0.014 0.000 2.343 240 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 240 E C -2.971 173.603 176.600 -0.043 0.000 0.908 240 E CA -1.868 54.517 56.400 -0.025 0.000 0.814 240 E CB 0.504 30.197 29.700 -0.012 0.000 1.302 240 E HN 0.668 nan 8.360 nan 0.000 0.408 241 P HA 0.125 nan 4.420 nan 0.000 0.270 241 P C 0.141 177.391 177.300 -0.083 0.000 1.221 241 P CA -0.388 62.652 63.100 -0.100 0.000 0.788 241 P CB 0.892 32.523 31.700 -0.115 0.000 0.904 242 L N 0.658 121.815 121.223 -0.109 0.000 2.454 242 L HA 0.206 4.546 4.340 -0.000 0.000 0.256 242 L C 0.676 177.501 176.870 -0.076 0.000 1.136 242 L CA -0.369 54.415 54.840 -0.093 0.000 0.804 242 L CB 0.546 42.520 42.059 -0.142 0.000 1.181 242 L HN 0.318 nan 8.230 nan 0.000 0.469 243 D N 1.104 121.481 120.400 -0.039 0.000 2.456 243 D HA 0.206 4.845 4.640 -0.000 0.000 0.219 243 D C 0.842 177.155 176.300 0.022 0.000 1.126 243 D CA -0.029 53.963 54.000 -0.013 0.000 0.890 243 D CB 0.673 41.474 40.800 0.002 0.000 1.025 243 D HN 0.316 nan 8.370 nan 0.000 0.511 244 L N 2.642 123.862 121.223 -0.005 0.000 2.109 244 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 244 L C 2.454 179.377 176.870 0.088 0.000 1.086 244 L CA 0.886 55.752 54.840 0.043 0.000 0.760 244 L CB -0.379 41.659 42.059 -0.035 0.000 0.910 244 L HN 0.415 nan 8.230 nan 0.000 0.437 245 A N -0.456 122.384 122.820 0.034 0.000 1.873 245 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 245 A C 2.570 180.172 177.584 0.030 0.000 1.193 245 A CA 2.513 54.564 52.037 0.023 0.000 0.629 245 A CB -0.936 18.067 19.000 0.005 0.000 0.826 245 A HN 0.344 nan 8.150 nan 0.000 0.447 246 S N -2.363 113.357 115.700 0.033 0.000 2.383 246 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 246 S C 1.844 176.460 174.600 0.027 0.000 1.026 246 S CA 1.434 59.647 58.200 0.021 0.000 0.981 246 S CB -0.520 62.690 63.200 0.017 0.000 0.818 246 S HN 0.669 nan 8.310 nan 0.000 0.472 247 Y N 1.700 121.967 120.300 -0.054 0.000 2.145 247 Y HA -0.088 4.462 4.550 -0.001 0.000 0.286 247 Y C 1.814 177.679 175.900 -0.059 0.000 1.145 247 Y CA 1.787 59.847 58.100 -0.066 0.000 1.148 247 Y CB -0.469 37.943 38.460 -0.080 0.000 0.981 247 Y HN 0.227 nan 8.280 nan 0.000 0.507 248 L N -0.921 120.284 121.223 -0.029 0.000 2.027 248 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 248 L C 2.407 179.190 176.870 -0.145 0.000 1.074 248 L CA 1.247 56.017 54.840 -0.116 0.000 0.745 248 L CB -0.740 41.350 42.059 0.051 0.000 0.898 248 L HN 0.115 nan 8.230 nan 0.000 0.433 249 V N 0.066 119.930 119.914 -0.083 0.000 2.407 249 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 249 V C 3.042 179.075 176.094 -0.101 0.000 1.055 249 V CA 2.351 64.609 62.300 -0.071 0.000 1.049 249 V CB -1.172 30.626 31.823 -0.041 0.000 0.662 249 V HN 0.572 nan 8.190 nan 0.000 0.455 250 R N -0.456 119.963 120.500 -0.135 0.000 2.275 250 R HA 0.073 4.412 4.340 -0.000 0.000 0.199 250 R C 1.664 177.836 176.300 -0.214 0.000 0.989 250 R CA 1.437 57.450 56.100 -0.144 0.000 1.016 250 R CB -0.762 29.465 30.300 -0.121 0.000 0.918 250 R HN 0.663 nan 8.270 nan 0.000 0.473 251 N N -1.858 116.647 118.700 -0.325 0.000 2.486 251 N HA 0.089 4.829 4.740 -0.000 0.000 0.242 251 N C 1.447 176.800 175.510 -0.262 0.000 1.083 251 N CA 1.111 53.930 53.050 -0.384 0.000 0.844 251 N CB 1.047 39.078 38.487 -0.759 0.000 1.527 251 N HN 0.112 nan 8.380 nan 0.000 0.462 252 V N 0.958 120.725 119.914 -0.246 0.000 2.581 252 V HA 0.267 4.387 4.120 -0.000 0.000 0.240 252 V C 1.174 177.236 176.094 -0.053 0.000 1.054 252 V CA 0.500 62.739 62.300 -0.102 0.000 1.076 252 V CB -0.214 31.577 31.823 -0.053 0.000 0.748 252 V HN 0.055 nan 8.190 nan 0.000 0.474 253 L N 0.000 121.188 121.223 -0.059 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 253 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502