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 1lu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPSK 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 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 N N 0.710 119.440 118.700 0.051 0.000 2.419 2 N HA 0.672 5.412 4.740 -0.000 0.000 0.277 2 N C -1.103 174.449 175.510 0.070 0.000 1.006 2 N CA -0.299 52.788 53.050 0.062 0.000 0.923 2 N CB 1.360 39.888 38.487 0.069 0.000 1.140 2 N HN 0.551 nan 8.380 nan 0.000 0.488 3 I N 1.697 122.310 120.570 0.072 0.000 2.608 3 I HA 0.289 4.459 4.170 -0.000 0.000 0.295 3 I C -0.590 175.588 176.117 0.101 0.000 1.049 3 I CA -0.557 60.788 61.300 0.075 0.000 1.063 3 I CB 2.129 40.160 38.000 0.050 0.000 1.248 3 I HN 0.313 nan 8.210 nan 0.000 0.424 4 Q N 3.979 123.855 119.800 0.126 0.000 2.305 4 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 4 Q C -1.302 174.791 176.000 0.156 0.000 1.046 4 Q CA -0.704 55.209 55.803 0.182 0.000 0.798 4 Q CB 2.866 31.766 28.738 0.269 0.000 1.286 4 Q HN 0.794 nan 8.270 nan 0.000 0.435 5 S N 1.344 117.122 115.700 0.130 0.000 2.565 5 S HA 0.881 5.351 4.470 -0.000 0.000 0.269 5 S C -1.418 173.189 174.600 0.012 0.000 1.153 5 S CA -0.715 57.475 58.200 -0.015 0.000 0.835 5 S CB 1.421 64.586 63.200 -0.057 0.000 1.122 5 S HN 0.597 nan 8.310 nan 0.000 0.462 6 F N -1.557 118.283 119.950 -0.183 0.000 2.719 6 F HA 0.863 5.390 4.527 0.000 0.000 0.309 6 F C -0.928 174.639 175.800 -0.389 0.000 1.138 6 F CA -0.512 57.261 58.000 -0.378 0.000 0.943 6 F CB 1.277 39.947 39.000 -0.549 0.000 1.304 6 F HN 0.883 nan 8.300 nan 0.000 0.445 7 S N 1.740 117.252 115.700 -0.313 0.000 2.720 7 S HA 0.755 5.225 4.470 -0.000 0.000 0.278 7 S C -2.115 172.252 174.600 -0.388 0.000 1.172 7 S CA -0.376 57.688 58.200 -0.226 0.000 1.019 7 S CB 0.359 63.444 63.200 -0.192 0.000 1.049 7 S HN 0.593 nan 8.310 nan 0.000 0.483 8 F N 2.893 122.894 119.950 0.086 0.000 2.449 8 F HA 0.483 5.010 4.527 0.000 0.000 0.342 8 F C 1.139 176.846 175.800 -0.156 0.000 1.127 8 F CA -0.760 57.177 58.000 -0.105 0.000 0.975 8 F CB 2.291 41.096 39.000 -0.325 0.000 1.146 8 F HN 0.476 nan 8.300 nan 0.000 0.444 9 K N 1.207 121.636 120.400 0.048 0.000 2.354 9 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 9 K C -0.161 176.482 176.600 0.072 0.000 1.038 9 K CA 0.023 56.357 56.287 0.078 0.000 1.052 9 K CB -0.106 32.434 32.500 0.067 0.000 0.861 9 K HN 0.718 nan 8.250 nan 0.000 0.535 10 N N -0.264 118.441 118.700 0.008 0.000 2.397 10 N HA 0.383 5.123 4.740 -0.000 0.000 0.291 10 N C -1.501 174.014 175.510 0.007 0.000 1.065 10 N CA -0.541 52.556 53.050 0.078 0.000 0.884 10 N CB 0.798 39.353 38.487 0.113 0.000 1.551 10 N HN -0.085 nan 8.380 nan 0.000 0.487 11 F N 1.700 121.759 119.950 0.181 0.000 2.399 11 F HA 0.514 5.041 4.527 0.000 0.000 0.334 11 F C 0.332 176.219 175.800 0.145 0.000 1.097 11 F CA -0.523 57.563 58.000 0.144 0.000 1.076 11 F CB 1.295 40.264 39.000 -0.051 0.000 1.162 11 F HN 0.345 nan 8.300 nan 0.000 0.495 12 N N 0.358 119.291 118.700 0.388 0.000 2.549 12 N HA 0.074 4.814 4.740 -0.000 0.000 0.290 12 N C 0.397 176.082 175.510 0.291 0.000 1.122 12 N CA -0.114 53.090 53.050 0.257 0.000 0.885 12 N CB 1.966 40.557 38.487 0.174 0.000 1.455 12 N HN 0.563 nan 8.380 nan 0.000 0.521 13 S N 2.512 118.358 115.700 0.244 0.000 2.434 13 S HA -0.236 4.234 4.470 -0.000 0.000 0.250 13 S C -0.921 173.764 174.600 0.142 0.000 1.102 13 S CA 1.461 59.794 58.200 0.220 0.000 1.104 13 S CB -1.517 61.750 63.200 0.113 0.000 0.957 13 S HN 0.451 nan 8.310 nan 0.000 0.456 14 P HA -0.110 nan 4.420 nan 0.000 0.217 14 P C 1.430 178.637 177.300 -0.155 0.000 1.162 14 P CA 1.991 65.069 63.100 -0.036 0.000 0.901 14 P CB -0.386 31.298 31.700 -0.027 0.000 0.793 15 S N -2.386 113.118 115.700 -0.326 0.000 2.603 15 S HA 0.112 4.582 4.470 -0.000 0.000 0.220 15 S C 0.265 174.315 174.600 -0.916 0.000 0.967 15 S CA 0.333 58.147 58.200 -0.643 0.000 0.920 15 S CB -0.697 62.087 63.200 -0.694 0.000 0.773 15 S HN 0.014 nan 8.310 nan 0.000 0.529 16 F N 0.345 120.230 119.950 -0.109 0.000 2.577 16 F HA 0.578 5.105 4.527 -0.000 0.000 0.318 16 F C -0.112 175.678 175.800 -0.016 0.000 1.065 16 F CA -1.502 56.474 58.000 -0.038 0.000 0.929 16 F CB 1.028 40.044 39.000 0.026 0.000 1.237 16 F HN -0.135 nan 8.300 nan 0.000 0.468 17 I N 3.561 124.279 120.570 0.248 0.000 2.312 17 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 17 I C -0.971 175.250 176.117 0.174 0.000 1.008 17 I CA -0.315 61.086 61.300 0.168 0.000 1.226 17 I CB 0.831 38.934 38.000 0.171 0.000 1.371 17 I HN 0.304 nan 8.210 nan 0.000 0.468 18 L N 7.218 128.502 121.223 0.101 0.000 2.307 18 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 18 L C -0.413 176.482 176.870 0.041 0.000 1.023 18 L CA -0.556 54.312 54.840 0.046 0.000 0.810 18 L CB 1.303 43.370 42.059 0.014 0.000 1.231 18 L HN 0.550 nan 8.230 nan 0.000 0.423 19 Q N 1.360 121.177 119.800 0.029 0.000 2.394 19 Q HA 0.663 5.003 4.340 -0.000 0.000 0.273 19 Q C 0.313 176.311 176.000 -0.003 0.000 1.089 19 Q CA -0.306 55.514 55.803 0.029 0.000 0.812 19 Q CB 2.675 31.457 28.738 0.073 0.000 1.353 19 Q HN 0.820 nan 8.270 nan 0.000 0.438 20 G N 1.890 110.688 108.800 -0.003 0.000 2.550 20 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.277 20 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.277 20 G C -0.218 174.671 174.900 -0.018 0.000 1.190 20 G CA 0.226 45.319 45.100 -0.011 0.000 0.971 20 G HN 0.752 nan 8.290 nan 0.000 0.559 21 D N 1.879 122.265 120.400 -0.023 0.000 2.328 21 D HA 0.420 5.060 4.640 -0.000 0.000 0.226 21 D C 1.358 177.632 176.300 -0.043 0.000 1.066 21 D CA 0.849 54.835 54.000 -0.024 0.000 0.861 21 D CB -0.200 40.592 40.800 -0.014 0.000 0.912 21 D HN 0.888 nan 8.370 nan 0.000 0.521 22 A N 0.716 123.498 122.820 -0.062 0.000 2.488 22 A HA 0.371 4.691 4.320 -0.000 0.000 0.249 22 A C 0.621 178.155 177.584 -0.083 0.000 1.083 22 A CA 0.312 52.289 52.037 -0.099 0.000 0.768 22 A CB 0.421 19.343 19.000 -0.130 0.000 1.017 22 A HN 0.084 nan 8.150 nan 0.000 0.496 23 T N 0.889 115.382 114.554 -0.101 0.000 2.843 23 T HA 0.523 4.873 4.350 -0.000 0.000 0.302 23 T C -1.414 173.226 174.700 -0.100 0.000 1.232 23 T CA -0.410 61.645 62.100 -0.074 0.000 1.009 23 T CB 1.276 70.116 68.868 -0.047 0.000 1.254 23 T HN 0.702 nan 8.240 nan 0.000 0.504 24 V N 3.766 123.647 119.914 -0.055 0.000 2.378 24 V HA 0.705 4.825 4.120 -0.000 0.000 0.288 24 V C -0.281 175.812 176.094 -0.001 0.000 1.016 24 V CA -0.554 61.723 62.300 -0.039 0.000 0.840 24 V CB 1.063 32.904 31.823 0.029 0.000 0.994 24 V HN 1.007 nan 8.190 nan 0.000 0.431 25 S N 2.482 118.178 115.700 -0.007 0.000 2.571 25 S HA 0.611 5.081 4.470 -0.000 0.000 0.284 25 S C 0.052 174.669 174.600 0.029 0.000 1.128 25 S CA -0.140 58.068 58.200 0.012 0.000 0.970 25 S CB 1.836 65.034 63.200 -0.004 0.000 1.039 25 S HN 0.871 nan 8.310 nan 0.000 0.485 26 S N 1.746 117.472 115.700 0.044 0.000 3.586 26 S HA -0.131 4.339 4.470 -0.000 0.000 0.309 26 S C 1.432 176.082 174.600 0.084 0.000 1.195 26 S CA 1.486 59.718 58.200 0.054 0.000 0.895 26 S CB -1.553 61.671 63.200 0.039 0.000 0.983 26 S HN 2.655 nan 8.310 nan 0.000 0.563 27 G N -0.610 108.255 108.800 0.110 0.000 2.234 27 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 27 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 27 G C -0.079 174.985 174.900 0.273 0.000 0.987 27 G CA 1.282 46.490 45.100 0.181 0.000 0.625 27 G HN 1.728 nan 8.290 nan 0.000 0.532 28 K N -0.342 120.147 120.400 0.148 0.000 2.095 28 K HA 0.837 5.157 4.320 -0.000 0.000 0.252 28 K C -0.160 176.327 176.600 -0.189 0.000 0.977 28 K CA -0.634 55.696 56.287 0.071 0.000 0.900 28 K CB 2.136 34.648 32.500 0.019 0.000 1.060 28 K HN 1.153 nan 8.250 nan 0.000 0.449 29 L N 1.727 122.598 121.223 -0.586 0.000 2.261 29 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 29 L C -0.335 176.265 176.870 -0.450 0.000 1.059 29 L CA 0.125 54.535 54.840 -0.718 0.000 0.816 29 L CB 0.435 41.696 42.059 -1.330 0.000 1.191 29 L HN 0.777 nan 8.230 nan 0.000 0.431 30 Q N 5.557 125.185 119.800 -0.287 0.000 2.430 30 Q HA 0.245 4.585 4.340 -0.000 0.000 0.245 30 Q C 0.746 176.641 176.000 -0.176 0.000 1.021 30 Q CA -0.282 55.410 55.803 -0.185 0.000 0.867 30 Q CB 1.497 30.170 28.738 -0.109 0.000 1.210 30 Q HN 0.804 nan 8.270 nan 0.000 0.487 31 L N 0.867 121.981 121.223 -0.182 0.000 2.093 31 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 31 L C 1.284 178.103 176.870 -0.084 0.000 1.085 31 L CA 1.038 55.776 54.840 -0.169 0.000 0.755 31 L CB -0.213 41.711 42.059 -0.224 0.000 0.904 31 L HN 0.573 nan 8.230 nan 0.000 0.435 32 T N -2.963 111.592 114.554 0.002 0.000 2.950 32 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 32 T C -0.331 174.383 174.700 0.025 0.000 1.035 32 T CA -0.955 61.170 62.100 0.041 0.000 1.028 32 T CB 2.364 71.331 68.868 0.166 0.000 1.109 32 T HN -0.141 nan 8.240 nan 0.000 0.514 33 K N 0.267 120.680 120.400 0.023 0.000 2.414 33 K HA 0.461 4.781 4.320 -0.000 0.000 0.272 33 K C -1.264 175.344 176.600 0.013 0.000 0.993 33 K CA -0.268 56.026 56.287 0.012 0.000 0.964 33 K CB 0.162 32.670 32.500 0.013 0.000 0.925 33 K HN 0.496 nan 8.250 nan 0.000 0.487 34 V N 2.952 122.867 119.914 0.002 0.000 2.711 34 V HA 0.144 4.264 4.120 -0.000 0.000 0.304 34 V C -0.702 175.390 176.094 -0.004 0.000 1.097 34 V CA -1.046 61.253 62.300 -0.002 0.000 0.906 34 V CB 1.880 33.698 31.823 -0.009 0.000 1.015 34 V HN 0.718 nan 8.190 nan 0.000 0.427 35 K N 1.969 122.367 120.400 -0.004 0.000 2.336 35 K HA 0.323 4.643 4.320 -0.000 0.000 0.262 35 K C 1.680 178.277 176.600 -0.005 0.000 0.992 35 K CA 0.588 56.873 56.287 -0.004 0.000 0.927 35 K CB 1.041 33.538 32.500 -0.005 0.000 0.956 35 K HN 1.103 nan 8.250 nan 0.000 0.495 36 E N 1.458 121.655 120.200 -0.004 0.000 2.160 36 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 36 E C 1.436 178.033 176.600 -0.005 0.000 0.991 36 E CA 1.865 58.263 56.400 -0.004 0.000 0.810 36 E CB -0.874 28.825 29.700 -0.002 0.000 0.742 36 E HN 0.708 nan 8.360 nan 0.000 0.466 37 N N -0.499 118.197 118.700 -0.007 0.000 2.521 37 N HA 0.143 4.883 4.740 -0.000 0.000 0.188 37 N C 1.607 177.110 175.510 -0.010 0.000 1.146 37 N CA 1.320 54.365 53.050 -0.008 0.000 0.893 37 N CB 0.477 38.958 38.487 -0.010 0.000 0.975 37 N HN 0.843 nan 8.380 nan 0.000 0.451 38 G N 0.944 109.738 108.800 -0.011 0.000 2.213 38 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 38 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 38 G C 0.176 175.065 174.900 -0.018 0.000 0.991 38 G CA 0.187 45.279 45.100 -0.013 0.000 0.629 38 G HN 0.625 nan 8.290 nan 0.000 0.517 39 I N -0.031 120.527 120.570 -0.019 0.000 2.575 39 I HA 0.626 4.796 4.170 -0.000 0.000 0.285 39 I C -1.965 174.141 176.117 -0.018 0.000 1.085 39 I CA -2.425 58.860 61.300 -0.024 0.000 1.403 39 I CB 0.794 38.778 38.000 -0.027 0.000 1.409 39 I HN -0.121 nan 8.210 nan 0.000 0.557 40 P HA 0.151 nan 4.420 nan 0.000 0.270 40 P C -0.609 176.695 177.300 0.006 0.000 1.223 40 P CA -0.124 62.972 63.100 -0.006 0.000 0.785 40 P CB 0.588 32.280 31.700 -0.013 0.000 0.923 41 T N 2.471 117.039 114.554 0.023 0.000 2.823 41 T HA 0.504 4.854 4.350 -0.000 0.000 0.279 41 T C -2.438 172.291 174.700 0.048 0.000 0.998 41 T CA -1.599 60.517 62.100 0.028 0.000 0.994 41 T CB 0.964 69.846 68.868 0.023 0.000 0.960 41 T HN 0.233 nan 8.240 nan 0.000 0.448 42 P HA 0.290 nan 4.420 nan 0.000 0.274 42 P C -0.001 177.336 177.300 0.062 0.000 1.256 42 P CA -0.298 62.843 63.100 0.069 0.000 0.795 42 P CB 0.324 32.065 31.700 0.069 0.000 1.038 43 S N -2.578 113.164 115.700 0.070 0.000 3.473 43 S HA -0.168 4.302 4.470 -0.000 0.000 0.339 43 S C 0.562 175.194 174.600 0.052 0.000 1.148 43 S CA 1.072 59.308 58.200 0.060 0.000 0.969 43 S CB -1.999 61.229 63.200 0.048 0.000 0.936 43 S HN 0.659 nan 8.310 nan 0.000 0.530 44 S N 0.001 115.736 115.700 0.059 0.000 2.632 44 S HA 0.816 5.286 4.470 -0.000 0.000 0.271 44 S C -0.361 174.260 174.600 0.035 0.000 1.260 44 S CA -0.497 57.730 58.200 0.045 0.000 1.010 44 S CB 1.072 64.304 63.200 0.054 0.000 0.965 44 S HN 0.541 nan 8.310 nan 0.000 0.534 45 L N 2.343 123.573 121.223 0.012 0.000 2.676 45 L HA 0.673 5.013 4.340 -0.000 0.000 0.262 45 L C -0.595 176.258 176.870 -0.029 0.000 0.932 45 L CA -0.133 54.703 54.840 -0.008 0.000 0.932 45 L CB 1.195 43.258 42.059 0.007 0.000 1.355 45 L HN 0.826 nan 8.230 nan 0.000 0.421 46 G N 4.059 112.821 108.800 -0.062 0.000 2.659 46 G HA2 0.787 4.747 3.960 -0.000 0.000 0.296 46 G HA3 0.787 4.747 3.960 -0.000 0.000 0.296 46 G C -1.768 173.058 174.900 -0.124 0.000 1.369 46 G CA -0.690 44.361 45.100 -0.082 0.000 0.937 46 G HN 0.538 nan 8.290 nan 0.000 0.485 47 R N -0.526 119.895 120.500 -0.133 0.000 2.774 47 R HA 0.813 5.153 4.340 -0.000 0.000 0.272 47 R C -1.279 174.828 176.300 -0.321 0.000 1.000 47 R CA -0.988 54.965 56.100 -0.245 0.000 0.906 47 R CB 2.615 32.864 30.300 -0.085 0.000 1.227 47 R HN 0.899 nan 8.270 nan 0.000 0.468 48 A N 1.930 124.353 122.820 -0.662 0.000 2.488 48 A HA 0.757 5.077 4.320 -0.000 0.000 0.295 48 A C -1.627 175.511 177.584 -0.743 0.000 1.045 48 A CA -0.594 51.171 52.037 -0.452 0.000 0.703 48 A CB 1.010 19.831 19.000 -0.299 0.000 1.271 48 A HN 0.514 nan 8.150 nan 0.000 0.400 49 F N 0.387 120.405 119.950 0.113 0.000 2.588 49 F HA 0.514 5.041 4.527 -0.000 0.000 0.314 49 F C -0.261 175.748 175.800 0.347 0.000 1.069 49 F CA -0.756 57.351 58.000 0.177 0.000 0.931 49 F CB 1.446 40.458 39.000 0.021 0.000 1.260 49 F HN 0.629 nan 8.300 nan 0.000 0.465 50 Y N 1.561 122.105 120.300 0.407 0.000 2.610 50 Y HA 0.089 4.639 4.550 -0.000 0.000 0.332 50 Y C 1.635 177.531 175.900 -0.006 0.000 1.201 50 Y CA -0.194 57.934 58.100 0.046 0.000 1.465 50 Y CB 1.139 39.448 38.460 -0.252 0.000 1.283 50 Y HN 0.666 nan 8.280 nan 0.000 0.563 51 S N 1.606 116.950 115.700 -0.593 0.000 2.584 51 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 51 S C 0.699 175.049 174.600 -0.416 0.000 0.975 51 S CA 0.535 58.469 58.200 -0.445 0.000 0.949 51 S CB -0.292 62.629 63.200 -0.464 0.000 0.761 51 S HN 0.467 nan 8.310 nan 0.000 0.536 52 S N 2.730 118.128 115.700 -0.504 0.000 2.478 52 S HA 0.630 5.100 4.470 -0.000 0.000 0.312 52 S C -2.930 171.695 174.600 0.043 0.000 1.094 52 S CA -1.891 56.205 58.200 -0.173 0.000 1.081 52 S CB 1.022 64.169 63.200 -0.088 0.000 1.007 52 S HN 0.134 nan 8.310 nan 0.000 0.475 53 P HA 0.411 nan 4.420 nan 0.000 0.274 53 P C -1.058 176.346 177.300 0.173 0.000 1.231 53 P CA -0.379 62.767 63.100 0.077 0.000 0.790 53 P CB 0.427 32.150 31.700 0.038 0.000 0.951 54 I N 1.260 121.920 120.570 0.150 0.000 2.433 54 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 54 I C 0.568 176.714 176.117 0.048 0.000 1.001 54 I CA -0.468 60.921 61.300 0.150 0.000 1.119 54 I CB 1.638 39.716 38.000 0.131 0.000 1.289 54 I HN 0.268 nan 8.210 nan 0.000 0.438 55 Q N 5.514 125.285 119.800 -0.047 0.000 2.344 55 Q HA 0.207 4.547 4.340 -0.000 0.000 0.253 55 Q C 0.514 176.386 176.000 -0.213 0.000 1.050 55 Q CA -0.291 55.245 55.803 -0.446 0.000 0.912 55 Q CB 0.703 29.082 28.738 -0.600 0.000 1.258 55 Q HN 0.585 nan 8.270 nan 0.000 0.443 56 I N 4.684 125.121 120.570 -0.221 0.000 2.546 56 I HA -0.082 4.088 4.170 -0.000 0.000 0.255 56 I C 0.411 176.634 176.117 0.177 0.000 1.163 56 I CA 1.131 62.449 61.300 0.030 0.000 1.457 56 I CB -1.226 36.824 38.000 0.084 0.000 1.092 56 I HN 0.598 nan 8.210 nan 0.000 0.434 57 Y N -2.291 117.962 120.300 -0.079 0.000 2.779 57 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 57 Y C -1.228 174.616 175.900 -0.092 0.000 1.252 57 Y CA -1.829 56.247 58.100 -0.039 0.000 1.072 57 Y CB 0.777 39.242 38.460 0.009 0.000 1.343 57 Y HN -0.110 nan 8.280 nan 0.000 0.450 58 D N 0.840 121.347 120.400 0.177 0.000 2.549 58 D HA 0.290 4.930 4.640 -0.000 0.000 0.251 58 D C 0.393 176.807 176.300 0.191 0.000 1.153 58 D CA 0.247 54.296 54.000 0.082 0.000 0.861 58 D CB 2.243 43.070 40.800 0.045 0.000 1.207 58 D HN 0.999 nan 8.370 nan 0.000 0.543 59 K N 1.734 122.253 120.400 0.198 0.000 2.147 59 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 59 K C 1.837 178.502 176.600 0.107 0.000 1.049 59 K CA 2.023 58.420 56.287 0.184 0.000 0.936 59 K CB -0.835 31.769 32.500 0.174 0.000 0.722 59 K HN 0.547 nan 8.250 nan 0.000 0.446 60 S N 0.973 116.725 115.700 0.085 0.000 2.348 60 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 60 S C 2.414 177.048 174.600 0.057 0.000 1.033 60 S CA 1.883 60.121 58.200 0.063 0.000 1.010 60 S CB -0.736 62.496 63.200 0.054 0.000 0.891 60 S HN 0.838 nan 8.310 nan 0.000 0.442 61 T N -1.815 112.775 114.554 0.061 0.000 3.081 61 T HA 0.416 4.766 4.350 -0.000 0.000 0.255 61 T C 1.543 176.276 174.700 0.055 0.000 1.113 61 T CA 0.786 62.917 62.100 0.052 0.000 1.082 61 T CB -0.299 68.599 68.868 0.049 0.000 0.939 61 T HN 0.942 nan 8.240 nan 0.000 0.506 62 G N 1.272 110.114 108.800 0.070 0.000 2.153 62 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.252 62 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.252 62 G C 0.218 175.157 174.900 0.065 0.000 0.994 62 G CA 0.008 45.144 45.100 0.060 0.000 0.698 62 G HN 1.242 nan 8.290 nan 0.000 0.521 63 A N -0.523 122.347 122.820 0.084 0.000 2.331 63 A HA 0.772 5.092 4.320 -0.000 0.000 0.283 63 A C 0.225 177.888 177.584 0.132 0.000 1.142 63 A CA -0.008 52.081 52.037 0.087 0.000 0.812 63 A CB 1.443 20.487 19.000 0.074 0.000 1.074 63 A HN 1.131 nan 8.150 nan 0.000 0.497 64 V N 1.751 121.742 119.914 0.129 0.000 2.555 64 V HA 0.648 4.768 4.120 -0.000 0.000 0.302 64 V C 0.678 176.890 176.094 0.197 0.000 1.038 64 V CA -0.421 61.993 62.300 0.190 0.000 0.887 64 V CB 1.490 33.416 31.823 0.171 0.000 0.991 64 V HN 1.185 nan 8.190 nan 0.000 0.434 65 A N 3.127 126.103 122.820 0.260 0.000 2.322 65 A HA 0.731 5.051 4.320 -0.000 0.000 0.269 65 A C 0.228 178.008 177.584 0.328 0.000 1.094 65 A CA -0.235 51.960 52.037 0.264 0.000 0.807 65 A CB 0.647 19.817 19.000 0.285 0.000 1.047 65 A HN 0.737 nan 8.150 nan 0.000 0.487 66 S N 1.982 117.798 115.700 0.193 0.000 2.454 66 S HA 0.715 5.185 4.470 -0.000 0.000 0.306 66 S C -0.749 173.887 174.600 0.059 0.000 1.100 66 S CA -0.459 57.763 58.200 0.037 0.000 1.087 66 S CB 0.453 63.610 63.200 -0.072 0.000 1.019 66 S HN 0.707 nan 8.310 nan 0.000 0.480 67 W N 0.947 122.245 121.300 -0.003 0.000 3.047 67 W HA 0.863 5.523 4.660 0.000 0.000 0.341 67 W C -1.361 174.994 176.519 -0.273 0.000 1.225 67 W CA -1.387 55.833 57.345 -0.209 0.000 1.150 67 W CB 1.136 30.485 29.460 -0.184 0.000 1.470 67 W HN 0.721 nan 8.180 nan 0.000 0.578 68 A N 1.092 123.825 122.820 -0.146 0.000 2.547 68 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 68 A C -1.515 175.961 177.584 -0.180 0.000 1.056 68 A CA -0.444 51.440 52.037 -0.254 0.000 0.688 68 A CB 1.863 20.430 19.000 -0.720 0.000 1.282 68 A HN 0.680 nan 8.150 nan 0.000 0.400 69 T N 0.336 114.955 114.554 0.107 0.000 2.916 69 T HA 0.776 5.126 4.350 -0.000 0.000 0.305 69 T C -0.879 174.025 174.700 0.341 0.000 1.119 69 T CA 0.302 62.593 62.100 0.319 0.000 1.008 69 T CB 1.222 70.319 68.868 0.382 0.000 1.129 69 T HN 2.071 nan 8.240 nan 0.000 0.480 70 S N 3.269 119.277 115.700 0.513 0.000 2.548 70 S HA 0.904 5.374 4.470 -0.000 0.000 0.276 70 S C -1.183 173.771 174.600 0.590 0.000 1.129 70 S CA -0.820 57.585 58.200 0.342 0.000 0.931 70 S CB 1.196 64.550 63.200 0.257 0.000 1.068 70 S HN 0.917 nan 8.310 nan 0.000 0.480 71 F N -1.523 118.601 119.950 0.290 0.000 2.713 71 F HA 0.820 5.347 4.527 0.000 0.000 0.311 71 F C -1.015 174.842 175.800 0.095 0.000 1.141 71 F CA -0.908 57.270 58.000 0.297 0.000 0.939 71 F CB 1.135 40.346 39.000 0.351 0.000 1.325 71 F HN 0.468 nan 8.300 nan 0.000 0.453 72 T N 2.356 117.056 114.554 0.243 0.000 2.792 72 T HA 0.657 5.006 4.350 -0.000 0.000 0.280 72 T C -0.690 174.058 174.700 0.081 0.000 0.990 72 T CA -0.619 61.524 62.100 0.071 0.000 0.960 72 T CB 1.392 70.311 68.868 0.084 0.000 0.939 72 T HN 0.928 nan 8.240 nan 0.000 0.439 73 V N 0.739 120.654 119.914 0.001 0.000 2.864 73 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 73 V C -0.661 175.434 176.094 0.002 0.000 1.073 73 V CA -1.086 61.200 62.300 -0.023 0.000 0.956 73 V CB 2.146 33.938 31.823 -0.051 0.000 1.023 73 V HN 0.766 nan 8.190 nan 0.000 0.435 74 K N 3.446 123.850 120.400 0.007 0.000 2.559 74 K HA 0.588 4.908 4.320 -0.000 0.000 0.249 74 K C -1.525 175.090 176.600 0.024 0.000 0.958 74 K CA -0.594 55.716 56.287 0.038 0.000 0.901 74 K CB 1.458 33.975 32.500 0.028 0.000 1.124 74 K HN 0.857 nan 8.250 nan 0.000 0.437 75 I N 3.146 123.753 120.570 0.062 0.000 2.307 75 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 75 I C -0.372 175.795 176.117 0.084 0.000 1.021 75 I CA -0.388 60.928 61.300 0.028 0.000 1.224 75 I CB 1.682 39.725 38.000 0.072 0.000 1.376 75 I HN 0.409 nan 8.210 nan 0.000 0.470 76 S N 4.889 120.620 115.700 0.051 0.000 2.482 76 S HA 0.780 5.250 4.470 -0.000 0.000 0.303 76 S C -0.277 174.354 174.600 0.053 0.000 1.091 76 S CA -0.658 57.593 58.200 0.085 0.000 1.057 76 S CB 2.018 65.231 63.200 0.023 0.000 1.031 76 S HN 0.683 nan 8.310 nan 0.000 0.485 77 A N 3.886 126.712 122.820 0.010 0.000 2.331 77 A HA 0.822 5.142 4.320 -0.000 0.000 0.320 77 A C -2.776 174.685 177.584 -0.204 0.000 1.138 77 A CA -1.992 49.912 52.037 -0.222 0.000 0.790 77 A CB 0.159 18.686 19.000 -0.788 0.000 1.206 77 A HN 0.521 nan 8.150 nan 0.000 0.470 78 P HA 0.062 nan 4.420 nan 0.000 0.267 78 P C 1.148 178.352 177.300 -0.160 0.000 1.201 78 P CA 0.128 63.149 63.100 -0.132 0.000 0.775 78 P CB 0.455 32.088 31.700 -0.111 0.000 0.854 79 S N 1.748 117.378 115.700 -0.116 0.000 2.429 79 S HA -0.308 4.162 4.470 -0.000 0.000 0.263 79 S C 1.834 176.349 174.600 -0.141 0.000 1.084 79 S CA 2.723 60.857 58.200 -0.110 0.000 1.284 79 S CB -1.300 61.853 63.200 -0.079 0.000 1.192 79 S HN 0.770 nan 8.310 nan 0.000 0.436 80 K N 0.644 120.964 120.400 -0.133 0.000 2.469 80 K HA 0.718 5.038 4.320 -0.000 0.000 0.201 80 K C 0.201 176.683 176.600 -0.195 0.000 1.028 80 K CA 0.581 56.781 56.287 -0.145 0.000 1.170 80 K CB -0.480 31.955 32.500 -0.108 0.000 0.874 80 K HN 0.634 nan 8.250 nan 0.000 0.507 81 A N -0.266 122.407 122.820 -0.246 0.000 2.294 81 A HA 0.717 5.037 4.320 -0.000 0.000 0.330 81 A C 0.179 177.500 177.584 -0.438 0.000 1.133 81 A CA -0.358 51.492 52.037 -0.311 0.000 0.836 81 A CB 1.133 19.979 19.000 -0.258 0.000 1.190 81 A HN 0.242 nan 8.150 nan 0.000 0.492 82 S N -0.469 114.929 115.700 -0.504 0.000 2.646 82 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 82 S C -0.602 173.785 174.600 -0.355 0.000 1.222 82 S CA -0.271 57.633 58.200 -0.495 0.000 1.014 82 S CB 0.017 62.824 63.200 -0.656 0.000 0.991 82 S HN 0.361 nan 8.310 nan 0.000 0.533 83 F N 1.870 121.794 119.950 -0.045 0.000 2.429 83 F HA 0.579 5.106 4.527 -0.000 0.000 0.348 83 F C 0.753 176.636 175.800 0.138 0.000 1.109 83 F CA 0.032 58.044 58.000 0.020 0.000 1.232 83 F CB 0.750 39.738 39.000 -0.019 0.000 1.157 83 F HN 0.612 nan 8.300 nan 0.000 0.564 84 A N 2.595 125.634 122.820 0.364 0.000 2.594 84 A HA 0.347 4.667 4.320 -0.000 0.000 0.301 84 A C -0.456 177.310 177.584 0.304 0.000 1.022 84 A CA -0.688 51.535 52.037 0.310 0.000 0.738 84 A CB 0.809 20.002 19.000 0.322 0.000 1.263 84 A HN 0.640 nan 8.150 nan 0.000 0.409 85 D N 0.114 120.692 120.400 0.297 0.000 2.454 85 D HA 0.427 5.067 4.640 -0.000 0.000 0.219 85 D C 0.784 177.228 176.300 0.241 0.000 1.081 85 D CA 1.732 55.871 54.000 0.231 0.000 0.867 85 D CB 1.352 42.255 40.800 0.173 0.000 1.054 85 D HN 1.650 nan 8.370 nan 0.000 0.500 86 G N 0.848 109.829 108.800 0.301 0.000 2.351 86 G HA2 0.110 4.070 3.960 -0.000 0.000 0.353 86 G HA3 0.110 4.070 3.960 -0.000 0.000 0.353 86 G C -1.750 173.215 174.900 0.108 0.000 1.358 86 G CA -0.563 44.716 45.100 0.298 0.000 0.995 86 G HN 0.117 nan 8.290 nan 0.000 0.611 87 I N -0.172 120.509 120.570 0.186 0.000 2.934 87 I HA 0.886 5.056 4.170 -0.000 0.000 0.306 87 I C -0.274 176.006 176.117 0.271 0.000 1.110 87 I CA -0.890 60.453 61.300 0.072 0.000 1.019 87 I CB 2.038 40.074 38.000 0.060 0.000 1.227 87 I HN 1.740 nan 8.210 nan 0.000 0.434 88 A N 5.105 128.056 122.820 0.217 0.000 2.520 88 A HA 0.582 4.902 4.320 -0.000 0.000 0.298 88 A C -1.733 176.006 177.584 0.259 0.000 1.051 88 A CA -0.407 51.816 52.037 0.310 0.000 0.690 88 A CB 1.118 20.230 19.000 0.187 0.000 1.281 88 A HN 0.637 nan 8.150 nan 0.000 0.402 89 F N 2.382 122.475 119.950 0.239 0.000 2.404 89 F HA 0.696 5.223 4.527 0.000 0.000 0.345 89 F C 0.238 176.051 175.800 0.022 0.000 1.110 89 F CA 0.194 58.196 58.000 0.003 0.000 1.130 89 F CB 1.031 40.135 39.000 0.173 0.000 1.129 89 F HN 0.907 nan 8.300 nan 0.000 0.500 90 A N 5.773 128.083 122.820 -0.850 0.000 2.556 90 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 90 A C -2.115 175.151 177.584 -0.530 0.000 1.091 90 A CA -0.748 51.010 52.037 -0.465 0.000 0.704 90 A CB 1.386 20.251 19.000 -0.226 0.000 1.300 90 A HN 0.683 nan 8.150 nan 0.000 0.406 91 L N 1.479 122.538 121.223 -0.273 0.000 2.298 91 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 91 L C 0.018 176.787 176.870 -0.169 0.000 1.013 91 L CA -0.321 54.382 54.840 -0.228 0.000 0.824 91 L CB 1.547 43.511 42.059 -0.158 0.000 1.221 91 L HN 0.757 nan 8.230 nan 0.000 0.418 92 V N 1.614 121.401 119.914 -0.212 0.000 3.074 92 V HA 0.806 4.926 4.120 -0.000 0.000 0.314 92 V C -2.700 173.254 176.094 -0.234 0.000 1.117 92 V CA -2.822 59.337 62.300 -0.234 0.000 1.014 92 V CB 1.928 33.563 31.823 -0.315 0.000 1.057 92 V HN 0.443 nan 8.190 nan 0.000 0.438 93 P HA 0.183 nan 4.420 nan 0.000 0.266 93 P C 1.129 178.305 177.300 -0.207 0.000 1.195 93 P CA 0.146 63.153 63.100 -0.154 0.000 0.768 93 P CB 0.844 32.470 31.700 -0.123 0.000 0.838 94 V N 3.603 123.420 119.914 -0.162 0.000 2.277 94 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 94 V C 2.341 178.308 176.094 -0.211 0.000 1.067 94 V CA 2.856 65.045 62.300 -0.184 0.000 1.047 94 V CB -1.546 30.199 31.823 -0.130 0.000 0.649 94 V HN 0.870 nan 8.190 nan 0.000 0.447 95 G N -1.566 107.131 108.800 -0.171 0.000 2.623 95 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 95 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 95 G C 0.814 175.609 174.900 -0.175 0.000 1.138 95 G CA 0.683 45.688 45.100 -0.157 0.000 0.794 95 G HN 0.496 nan 8.290 nan 0.000 0.535 96 S N 0.538 116.113 115.700 -0.209 0.000 2.930 96 S HA -0.059 4.411 4.470 -0.000 0.000 0.351 96 S C 0.044 174.536 174.600 -0.180 0.000 1.210 96 S CA 0.445 58.519 58.200 -0.210 0.000 0.993 96 S CB 0.246 63.276 63.200 -0.283 0.000 0.682 96 S HN 0.335 nan 8.310 nan 0.000 0.484 97 E N 3.914 124.040 120.200 -0.124 0.000 2.235 97 E HA 0.519 4.869 4.350 -0.000 0.000 0.265 97 E C -2.419 174.142 176.600 -0.064 0.000 0.940 97 E CA -2.297 54.056 56.400 -0.079 0.000 0.819 97 E CB 0.967 30.628 29.700 -0.064 0.000 1.206 97 E HN 0.412 nan 8.360 nan 0.000 0.409 98 P HA 0.052 nan 4.420 nan 0.000 0.268 98 P C 0.088 177.359 177.300 -0.048 0.000 1.208 98 P CA 0.120 63.205 63.100 -0.025 0.000 0.777 98 P CB 0.773 32.469 31.700 -0.006 0.000 0.875 99 R N 1.532 121.999 120.500 -0.055 0.000 2.942 99 R HA 0.439 4.779 4.340 -0.000 0.000 0.212 99 R C 0.555 176.828 176.300 -0.045 0.000 1.562 99 R CA -0.866 55.193 56.100 -0.067 0.000 0.941 99 R CB -0.229 30.016 30.300 -0.092 0.000 2.365 99 R HN 0.392 nan 8.270 nan 0.000 0.524 100 R N 1.995 122.451 120.500 -0.074 0.000 2.679 100 R HA 0.016 4.356 4.340 -0.000 0.000 0.268 100 R C 0.639 176.996 176.300 0.096 0.000 1.044 100 R CA 0.276 56.343 56.100 -0.055 0.000 1.105 100 R CB 0.007 30.114 30.300 -0.322 0.000 0.989 100 R HN 0.711 nan 8.270 nan 0.000 0.447 101 N N -0.107 118.661 118.700 0.114 0.000 2.514 101 N HA 0.433 5.173 4.740 -0.000 0.000 0.299 101 N C 0.689 176.333 175.510 0.223 0.000 1.292 101 N CA -0.559 52.574 53.050 0.138 0.000 0.963 101 N CB 0.369 38.908 38.487 0.087 0.000 1.124 101 N HN 0.494 nan 8.380 nan 0.000 0.580 102 G N -0.642 108.258 108.800 0.166 0.000 2.556 102 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.283 102 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.283 102 G C 0.807 175.815 174.900 0.180 0.000 1.177 102 G CA 0.234 45.434 45.100 0.167 0.000 0.978 102 G HN 0.998 nan 8.290 nan 0.000 0.554 103 G N -1.056 107.843 108.800 0.166 0.000 2.708 103 G HA2 0.173 4.133 3.960 -0.000 0.000 0.210 103 G HA3 0.173 4.133 3.960 -0.000 0.000 0.210 103 G C 1.156 176.095 174.900 0.065 0.000 1.141 103 G CA 1.581 46.770 45.100 0.148 0.000 0.788 103 G HN 0.603 nan 8.290 nan 0.000 0.531 104 Y N -0.496 119.932 120.300 0.214 0.000 2.457 104 Y HA 0.335 4.885 4.550 -0.000 0.000 0.263 104 Y C 1.629 177.605 175.900 0.128 0.000 1.164 104 Y CA -0.597 57.587 58.100 0.141 0.000 1.274 104 Y CB 0.171 38.683 38.460 0.088 0.000 1.097 104 Y HN 0.015 nan 8.280 nan 0.000 0.523 105 L N -0.359 120.989 121.223 0.210 0.000 4.312 105 L HA -0.375 3.965 4.340 -0.000 0.000 0.427 105 L C 1.461 178.370 176.870 0.065 0.000 1.149 105 L CA 0.887 55.800 54.840 0.122 0.000 0.978 105 L CB -2.072 40.065 42.059 0.129 0.000 1.963 105 L HN 0.514 nan 8.230 nan 0.000 0.970 106 G N -1.094 107.759 108.800 0.088 0.000 2.155 106 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 106 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 106 G C 0.549 175.416 174.900 -0.055 0.000 0.983 106 G CA 0.792 45.904 45.100 0.019 0.000 0.676 106 G HN 0.999 nan 8.290 nan 0.000 0.528 107 V N -5.049 114.796 119.914 -0.115 0.000 3.562 107 V HA 0.726 4.846 4.120 -0.000 0.000 0.270 107 V C 0.667 176.378 176.094 -0.637 0.000 1.418 107 V CA 0.100 62.158 62.300 -0.402 0.000 1.033 107 V CB -0.163 31.303 31.823 -0.595 0.000 0.820 107 V HN 0.241 nan 8.190 nan 0.000 0.441 108 F N 0.569 120.540 119.950 0.034 0.000 2.598 108 F HA 0.740 5.267 4.527 -0.000 0.000 0.327 108 F C 0.861 176.620 175.800 -0.068 0.000 1.057 108 F CA -0.975 57.027 58.000 0.003 0.000 0.957 108 F CB 1.653 40.669 39.000 0.027 0.000 1.278 108 F HN -0.241 nan 8.300 nan 0.000 0.484 109 D N -0.695 119.751 120.400 0.076 0.000 2.423 109 D HA 0.109 4.749 4.640 -0.000 0.000 0.212 109 D C 0.129 176.261 176.300 -0.280 0.000 1.060 109 D CA 0.785 54.657 54.000 -0.212 0.000 0.872 109 D CB 0.799 41.522 40.800 -0.129 0.000 1.012 109 D HN 0.384 nan 8.370 nan 0.000 0.503 110 S N -0.110 115.574 115.700 -0.026 0.000 2.615 110 S HA 0.220 4.690 4.470 -0.000 0.000 0.269 110 S C -0.805 173.757 174.600 -0.063 0.000 1.161 110 S CA -0.699 57.520 58.200 0.031 0.000 0.817 110 S CB 1.645 64.837 63.200 -0.014 0.000 1.131 110 S HN -0.079 nan 8.310 nan 0.000 0.467 111 D N 0.656 120.985 120.400 -0.118 0.000 2.336 111 D HA 0.173 4.813 4.640 -0.000 0.000 0.228 111 D C 0.081 176.329 176.300 -0.086 0.000 1.120 111 D CA -0.011 53.839 54.000 -0.250 0.000 0.839 111 D CB -0.050 40.635 40.800 -0.192 0.000 0.932 111 D HN 0.281 nan 8.370 nan 0.000 0.509 112 V N 1.407 121.296 119.914 -0.042 0.000 2.459 112 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 112 V C -0.455 175.650 176.094 0.019 0.000 1.029 112 V CA -1.304 61.005 62.300 0.015 0.000 0.874 112 V CB 1.212 33.054 31.823 0.032 0.000 0.985 112 V HN 0.089 nan 8.190 nan 0.000 0.438 113 Y N 4.736 125.002 120.300 -0.056 0.000 2.721 113 Y HA 0.111 4.661 4.550 -0.000 0.000 0.329 113 Y C 0.479 176.366 175.900 -0.021 0.000 1.211 113 Y CA 0.733 58.803 58.100 -0.050 0.000 1.512 113 Y CB 0.234 38.674 38.460 -0.034 0.000 1.249 113 Y HN 0.754 nan 8.280 nan 0.000 0.549 114 N N 5.260 123.606 118.700 -0.590 0.000 2.648 114 N HA 0.058 4.798 4.740 -0.000 0.000 0.261 114 N C 0.216 175.366 175.510 -0.600 0.000 1.138 114 N CA -0.398 52.401 53.050 -0.418 0.000 0.804 114 N CB 0.172 38.548 38.487 -0.185 0.000 1.237 114 N HN 0.847 nan 8.380 nan 0.000 0.532 115 N N 1.308 119.581 118.700 -0.712 0.000 2.184 115 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 115 N C 1.323 176.730 175.510 -0.172 0.000 1.011 115 N CA 2.208 55.010 53.050 -0.412 0.000 0.867 115 N CB 0.186 38.653 38.487 -0.033 0.000 0.993 115 N HN 0.497 nan 8.380 nan 0.000 0.433 116 S N -1.245 114.379 115.700 -0.127 0.000 2.547 116 S HA 0.066 4.536 4.470 -0.000 0.000 0.235 116 S C 1.865 176.424 174.600 -0.068 0.000 0.980 116 S CA 0.548 58.708 58.200 -0.068 0.000 0.941 116 S CB -0.381 62.788 63.200 -0.050 0.000 0.763 116 S HN 0.450 nan 8.310 nan 0.000 0.532 117 A N 0.939 123.706 122.820 -0.089 0.000 2.015 117 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 117 A C 1.247 178.810 177.584 -0.036 0.000 1.163 117 A CA 0.899 52.907 52.037 -0.047 0.000 0.646 117 A CB -0.516 18.491 19.000 0.012 0.000 0.806 117 A HN 0.526 nan 8.150 nan 0.000 0.448 118 Q N -0.172 119.611 119.800 -0.028 0.000 2.435 118 Q HA -0.150 4.190 4.340 -0.000 0.000 0.312 118 Q C -0.796 175.203 176.000 -0.002 0.000 1.333 118 Q CA 1.431 57.233 55.803 -0.003 0.000 0.883 118 Q CB -2.583 26.148 28.738 -0.012 0.000 1.170 118 Q HN 0.586 nan 8.270 nan 0.000 0.443 119 T N -0.539 114.044 114.554 0.048 0.000 2.916 119 T HA 0.650 5.000 4.350 -0.000 0.000 0.298 119 T C -0.266 174.552 174.700 0.197 0.000 1.031 119 T CA -0.508 61.609 62.100 0.028 0.000 0.993 119 T CB 2.492 71.253 68.868 -0.179 0.000 1.045 119 T HN 0.035 nan 8.240 nan 0.000 0.454 120 V N 1.862 121.859 119.914 0.139 0.000 2.656 120 V HA 0.964 5.084 4.120 -0.000 0.000 0.307 120 V C -0.438 175.775 176.094 0.198 0.000 1.051 120 V CA -0.727 61.710 62.300 0.228 0.000 0.893 120 V CB 1.678 33.611 31.823 0.183 0.000 0.999 120 V HN 1.163 nan 8.190 nan 0.000 0.426 121 A N 3.444 126.440 122.820 0.292 0.000 2.574 121 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 121 A C -1.521 176.228 177.584 0.275 0.000 1.062 121 A CA -0.529 51.659 52.037 0.251 0.000 0.686 121 A CB 2.078 21.199 19.000 0.202 0.000 1.285 121 A HN 0.644 nan 8.150 nan 0.000 0.403 122 V N 2.552 122.648 119.914 0.303 0.000 2.347 122 V HA 0.433 4.553 4.120 -0.000 0.000 0.280 122 V C -0.005 176.125 176.094 0.061 0.000 1.021 122 V CA -0.222 62.181 62.300 0.172 0.000 0.847 122 V CB 1.075 33.049 31.823 0.252 0.000 0.990 122 V HN 1.001 nan 8.190 nan 0.000 0.444 123 E N 4.258 124.388 120.200 -0.117 0.000 2.212 123 E HA 0.656 5.006 4.350 -0.000 0.000 0.270 123 E C -1.513 174.781 176.600 -0.511 0.000 0.956 123 E CA -0.730 55.609 56.400 -0.103 0.000 0.825 123 E CB 1.678 31.413 29.700 0.059 0.000 1.167 123 E HN 0.412 nan 8.360 nan 0.000 0.400 124 F N 1.280 121.259 119.950 0.049 0.000 2.453 124 F HA 0.212 4.739 4.527 -0.000 0.000 0.358 124 F C -0.260 175.638 175.800 0.164 0.000 1.129 124 F CA -0.989 57.004 58.000 -0.012 0.000 1.200 124 F CB 0.968 39.873 39.000 -0.159 0.000 1.431 124 F HN 0.434 nan 8.300 nan 0.000 0.503 125 D N 1.751 122.188 120.400 0.062 0.000 2.338 125 D HA 0.046 4.686 4.640 -0.000 0.000 0.255 125 D C 1.202 177.526 176.300 0.040 0.000 1.237 125 D CA 0.322 54.295 54.000 -0.045 0.000 0.883 125 D CB 1.212 41.704 40.800 -0.513 0.000 1.087 125 D HN 0.550 nan 8.370 nan 0.000 0.485 126 T N 1.266 115.902 114.554 0.136 0.000 3.122 126 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 126 T C 0.491 175.258 174.700 0.110 0.000 1.067 126 T CA -0.450 61.679 62.100 0.049 0.000 0.966 126 T CB 0.060 68.959 68.868 0.051 0.000 1.002 126 T HN 0.214 nan 8.240 nan 0.000 0.542 127 L N 0.762 122.066 121.223 0.136 0.000 2.516 127 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 127 L C -0.591 176.348 176.870 0.115 0.000 0.957 127 L CA -0.504 54.420 54.840 0.141 0.000 0.860 127 L CB 2.343 44.492 42.059 0.150 0.000 1.265 127 L HN 0.010 nan 8.230 nan 0.000 0.403 128 S N 3.404 119.157 115.700 0.088 0.000 2.455 128 S HA 0.358 4.828 4.470 -0.000 0.000 0.278 128 S C -0.260 174.266 174.600 -0.124 0.000 1.216 128 S CA -0.291 57.929 58.200 0.032 0.000 1.055 128 S CB -0.373 62.840 63.200 0.021 0.000 0.939 128 S HN 0.718 nan 8.310 nan 0.000 0.494 129 N N 3.190 121.714 118.700 -0.293 0.000 2.462 129 N HA 0.150 4.890 4.740 -0.000 0.000 0.242 129 N C 1.177 176.286 175.510 -0.669 0.000 1.010 129 N CA -0.392 52.302 53.050 -0.594 0.000 0.939 129 N CB 1.287 39.130 38.487 -1.075 0.000 1.127 129 N HN 0.560 nan 8.380 nan 0.000 0.509 130 S N 0.978 116.433 115.700 -0.408 0.000 2.432 130 S HA -0.284 4.186 4.470 -0.000 0.000 0.243 130 S C 1.992 176.412 174.600 -0.300 0.000 1.069 130 S CA 1.468 59.495 58.200 -0.288 0.000 1.047 130 S CB -0.654 62.431 63.200 -0.190 0.000 0.854 130 S HN 0.724 nan 8.310 nan 0.000 0.474 131 G N 0.068 108.599 108.800 -0.448 0.000 2.534 131 G HA2 0.113 4.073 3.960 -0.000 0.000 0.217 131 G HA3 0.113 4.073 3.960 -0.000 0.000 0.217 131 G C 0.824 175.718 174.900 -0.010 0.000 1.128 131 G CA 0.646 45.613 45.100 -0.222 0.000 0.784 131 G HN 0.915 nan 8.290 nan 0.000 0.542 132 W N -1.452 119.828 121.300 -0.033 0.000 1.034 132 W HA 0.450 5.110 4.660 -0.000 0.000 0.168 132 W C -1.101 175.387 176.519 -0.052 0.000 0.698 132 W CA -1.047 56.275 57.345 -0.038 0.000 0.698 132 W CB 0.188 29.624 29.460 -0.040 0.000 0.803 132 W HN -0.240 nan 8.180 nan 0.000 0.426 133 D N 2.563 122.843 120.400 -0.199 0.000 2.229 133 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 133 D C -2.057 174.144 176.300 -0.164 0.000 1.027 133 D CA -1.516 52.419 54.000 -0.108 0.000 0.923 133 D CB 1.551 42.283 40.800 -0.114 0.000 1.174 133 D HN -0.249 nan 8.370 nan 0.000 0.443 134 P HA 0.099 nan 4.420 nan 0.000 0.274 134 P C 0.812 178.034 177.300 -0.131 0.000 1.256 134 P CA -0.363 62.606 63.100 -0.219 0.000 0.795 134 P CB 0.613 32.121 31.700 -0.319 0.000 1.038 135 S N -0.326 115.333 115.700 -0.068 0.000 2.372 135 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 135 S C 1.095 175.700 174.600 0.009 0.000 1.044 135 S CA 1.358 59.542 58.200 -0.027 0.000 1.050 135 S CB -0.603 62.590 63.200 -0.013 0.000 0.901 135 S HN 0.464 nan 8.310 nan 0.000 0.447 136 M N -0.730 118.893 119.600 0.039 0.000 2.758 136 M HA 0.553 5.033 4.480 -0.000 0.000 0.281 136 M C -0.391 176.033 176.300 0.208 0.000 1.082 136 M CA -0.931 54.418 55.300 0.082 0.000 0.866 136 M CB 0.437 33.066 32.600 0.049 0.000 1.662 136 M HN -0.319 nan 8.290 nan 0.000 0.515 137 K N 1.779 122.245 120.400 0.110 0.000 2.436 137 K HA 0.149 4.469 4.320 -0.000 0.000 0.275 137 K C -0.737 176.027 176.600 0.273 0.000 0.999 137 K CA 0.397 56.734 56.287 0.083 0.000 0.980 137 K CB 0.132 32.465 32.500 -0.278 0.000 0.919 137 K HN 0.685 nan 8.250 nan 0.000 0.484 138 H N 0.371 119.599 119.070 0.263 0.000 2.981 138 H HA 0.420 4.976 4.556 -0.000 0.000 0.327 138 H C -1.027 174.445 175.328 0.240 0.000 1.342 138 H CA -0.976 55.232 56.048 0.266 0.000 1.123 138 H CB 0.706 30.550 29.762 0.137 0.000 1.851 138 H HN 0.336 nan 8.280 nan 0.000 0.531 139 I N 0.643 121.281 120.570 0.114 0.000 2.441 139 I HA 0.609 4.779 4.170 -0.000 0.000 0.295 139 I C 0.353 176.447 176.117 -0.037 0.000 0.994 139 I CA -0.437 60.738 61.300 -0.207 0.000 1.144 139 I CB 2.015 39.842 38.000 -0.288 0.000 1.314 139 I HN 0.816 nan 8.210 nan 0.000 0.445 140 G N 5.660 114.397 108.800 -0.105 0.000 2.690 140 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 140 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 140 G C -1.410 173.491 174.900 0.001 0.000 1.399 140 G CA -0.524 44.599 45.100 0.037 0.000 0.890 140 G HN 0.427 nan 8.290 nan 0.000 0.485 141 I N 1.643 122.241 120.570 0.047 0.000 2.330 141 I HA 0.252 4.421 4.170 -0.000 0.000 0.289 141 I C -0.969 175.195 176.117 0.078 0.000 1.001 141 I CA -0.684 60.663 61.300 0.078 0.000 1.193 141 I CB 1.643 39.697 38.000 0.090 0.000 1.345 141 I HN 0.202 nan 8.210 nan 0.000 0.461 142 D N 6.961 127.424 120.400 0.105 0.000 2.280 142 D HA 0.319 4.959 4.640 -0.000 0.000 0.236 142 D C -0.482 175.878 176.300 0.100 0.000 1.082 142 D CA -0.178 53.840 54.000 0.030 0.000 0.834 142 D CB 2.456 43.258 40.800 0.003 0.000 1.100 142 D HN 0.042 nan 8.370 nan 0.000 0.486 143 V N 3.892 123.829 119.914 0.038 0.000 2.284 143 V HA 0.184 4.304 4.120 -0.000 0.000 0.274 143 V C 0.261 176.423 176.094 0.113 0.000 1.023 143 V CA -0.868 61.518 62.300 0.143 0.000 0.808 143 V CB 0.326 32.256 31.823 0.178 0.000 1.035 143 V HN 0.548 nan 8.190 nan 0.000 0.445 144 N N 2.155 120.922 118.700 0.112 0.000 2.735 144 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 144 N C -0.024 175.316 175.510 -0.284 0.000 1.083 144 N CA 1.523 54.573 53.050 0.001 0.000 0.703 144 N CB -0.626 37.686 38.487 -0.291 0.000 1.005 144 N HN 0.986 nan 8.380 nan 0.000 0.550 145 S N -1.252 113.952 115.700 -0.827 0.000 2.614 145 S HA 0.399 4.869 4.470 -0.000 0.000 0.280 145 S C 0.119 173.982 174.600 -1.229 0.000 1.111 145 S CA -0.732 57.005 58.200 -0.771 0.000 0.847 145 S CB 0.573 63.594 63.200 -0.299 0.000 1.079 145 S HN -0.015 nan 8.310 nan 0.000 0.452 146 I N 2.161 122.214 120.570 -0.863 0.000 3.428 146 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 146 I C 0.847 176.588 176.117 -0.626 0.000 1.287 146 I CA 0.635 61.481 61.300 -0.756 0.000 1.396 146 I CB -0.252 37.263 38.000 -0.808 0.000 1.062 146 I HN 0.587 nan 8.210 nan 0.000 0.471 147 K N 1.540 121.659 120.400 -0.469 0.000 2.273 147 K HA 0.222 4.542 4.320 -0.000 0.000 0.287 147 K C -0.132 176.411 176.600 -0.095 0.000 1.089 147 K CA -0.175 56.015 56.287 -0.162 0.000 0.909 147 K CB 0.452 32.922 32.500 -0.050 0.000 1.123 147 K HN 0.135 nan 8.250 nan 0.000 0.473 148 S N 3.913 119.607 115.700 -0.010 0.000 2.563 148 S HA -0.032 4.438 4.470 -0.000 0.000 0.284 148 S C 1.619 176.227 174.600 0.013 0.000 1.331 148 S CA -0.352 57.855 58.200 0.012 0.000 1.047 148 S CB 0.360 63.609 63.200 0.082 0.000 0.859 148 S HN 0.702 nan 8.310 nan 0.000 0.514 149 I N -1.145 119.435 120.570 0.016 0.000 3.251 149 I HA 0.452 4.622 4.170 -0.000 0.000 0.277 149 I C 0.624 176.754 176.117 0.022 0.000 1.268 149 I CA 0.091 61.400 61.300 0.015 0.000 1.449 149 I CB -0.207 37.805 38.000 0.020 0.000 1.083 149 I HN 0.518 nan 8.210 nan 0.000 0.464 150 A N 0.797 123.637 122.820 0.033 0.000 2.577 150 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 150 A C -0.249 177.365 177.584 0.050 0.000 1.060 150 A CA 0.018 52.077 52.037 0.035 0.000 0.697 150 A CB 0.905 19.927 19.000 0.036 0.000 1.281 150 A HN 0.320 nan 8.150 nan 0.000 0.402 151 T N -1.992 112.592 114.554 0.050 0.000 2.812 151 T HA 0.828 5.178 4.350 -0.000 0.000 0.294 151 T C -1.289 173.462 174.700 0.085 0.000 1.159 151 T CA -0.757 61.393 62.100 0.082 0.000 1.008 151 T CB 1.477 70.383 68.868 0.063 0.000 1.289 151 T HN 1.921 nan 8.240 nan 0.000 0.514 152 V N 0.785 120.776 119.914 0.128 0.000 2.817 152 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 152 V C -0.225 175.986 176.094 0.196 0.000 1.151 152 V CA -0.594 61.791 62.300 0.143 0.000 0.929 152 V CB 2.353 34.260 31.823 0.141 0.000 1.030 152 V HN 1.224 nan 8.190 nan 0.000 0.427 153 S N 5.107 120.921 115.700 0.190 0.000 2.563 153 S HA 0.246 4.716 4.470 -0.000 0.000 0.284 153 S C -0.989 173.731 174.600 0.201 0.000 1.331 153 S CA 0.290 58.609 58.200 0.199 0.000 1.047 153 S CB 0.328 63.625 63.200 0.161 0.000 0.859 153 S HN 0.832 nan 8.310 nan 0.000 0.514 154 W N 3.132 124.355 121.300 -0.129 0.000 3.042 154 W HA 0.358 5.018 4.660 -0.000 0.000 0.337 154 W C -1.662 174.687 176.519 -0.283 0.000 1.086 154 W CA -1.031 56.028 57.345 -0.477 0.000 1.236 154 W CB 0.916 30.134 29.460 -0.403 0.000 1.381 154 W HN 0.477 nan 8.180 nan 0.000 0.472 155 D N 6.275 126.486 120.400 -0.315 0.000 2.468 155 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 155 D C -0.398 175.608 176.300 -0.489 0.000 1.155 155 D CA -0.282 53.558 54.000 -0.266 0.000 0.924 155 D CB 0.562 41.423 40.800 0.102 0.000 1.029 155 D HN 0.468 nan 8.370 nan 0.000 0.515 156 L N 3.001 123.599 121.223 -1.042 0.000 2.513 156 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 156 L C -0.385 176.186 176.870 -0.499 0.000 1.187 156 L CA -0.348 53.939 54.840 -0.922 0.000 0.895 156 L CB 0.619 41.846 42.059 -1.387 0.000 1.147 156 L HN 0.291 nan 8.230 nan 0.000 0.483 157 A N 4.746 127.264 122.820 -0.503 0.000 2.478 157 A HA 0.308 4.628 4.320 -0.000 0.000 0.327 157 A C 0.127 177.601 177.584 -0.184 0.000 1.431 157 A CA -0.624 51.160 52.037 -0.421 0.000 1.014 157 A CB -0.665 17.914 19.000 -0.701 0.000 1.143 157 A HN 0.820 nan 8.150 nan 0.000 0.532 158 N N 1.998 120.660 118.700 -0.063 0.000 2.374 158 N HA 0.222 4.962 4.740 -0.000 0.000 0.269 158 N C 1.408 176.957 175.510 0.066 0.000 1.310 158 N CA 1.948 55.059 53.050 0.100 0.000 0.877 158 N CB 0.183 38.818 38.487 0.247 0.000 1.096 158 N HN 1.205 nan 8.380 nan 0.000 0.484 159 G N 2.210 111.060 108.800 0.083 0.000 2.205 159 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 159 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 159 G C 0.010 174.947 174.900 0.062 0.000 0.980 159 G CA 0.386 45.522 45.100 0.061 0.000 0.632 159 G HN 0.614 nan 8.290 nan 0.000 0.533 160 E N 0.602 120.846 120.200 0.072 0.000 2.204 160 E HA 0.432 4.782 4.350 -0.000 0.000 0.276 160 E C 0.434 177.156 176.600 0.203 0.000 0.974 160 E CA -0.686 55.778 56.400 0.106 0.000 0.815 160 E CB 0.628 30.369 29.700 0.069 0.000 1.119 160 E HN 0.448 nan 8.360 nan 0.000 0.393 161 N N 0.827 119.626 118.700 0.164 0.000 2.395 161 N HA 0.131 4.871 4.740 -0.000 0.000 0.246 161 N C -0.966 174.640 175.510 0.160 0.000 1.246 161 N CA 0.039 53.170 53.050 0.135 0.000 0.879 161 N CB 0.482 39.020 38.487 0.084 0.000 1.098 161 N HN 0.345 nan 8.380 nan 0.000 0.444 162 A N 2.116 124.935 122.820 -0.002 0.000 2.335 162 A HA 0.264 4.584 4.320 -0.000 0.000 0.304 162 A C -0.684 176.757 177.584 -0.238 0.000 1.118 162 A CA -0.700 51.188 52.037 -0.248 0.000 0.757 162 A CB 0.798 19.603 19.000 -0.324 0.000 1.188 162 A HN 0.642 nan 8.150 nan 0.000 0.460 163 E N 2.280 122.342 120.200 -0.231 0.000 2.109 163 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 163 E C -1.098 175.316 176.600 -0.310 0.000 0.954 163 E CA -0.142 56.132 56.400 -0.211 0.000 0.779 163 E CB 1.499 31.138 29.700 -0.102 0.000 1.093 163 E HN 0.601 nan 8.360 nan 0.000 0.401 164 I N 3.239 123.504 120.570 -0.508 0.000 2.562 164 I HA 0.353 4.523 4.170 -0.000 0.000 0.301 164 I C -0.855 175.003 176.117 -0.431 0.000 1.003 164 I CA -0.907 60.038 61.300 -0.592 0.000 1.127 164 I CB 1.376 38.699 38.000 -1.127 0.000 1.304 164 I HN 0.343 nan 8.210 nan 0.000 0.446 165 L N 7.474 128.577 121.223 -0.200 0.000 2.470 165 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 165 L C -1.564 175.303 176.870 -0.006 0.000 0.964 165 L CA -0.020 54.779 54.840 -0.068 0.000 0.839 165 L CB 1.420 43.464 42.059 -0.027 0.000 1.276 165 L HN 0.435 nan 8.230 nan 0.000 0.403 166 I N 3.974 124.570 120.570 0.044 0.000 2.498 166 I HA 0.669 4.839 4.170 -0.000 0.000 0.290 166 I C -0.398 175.723 176.117 0.006 0.000 1.032 166 I CA -0.356 60.999 61.300 0.092 0.000 1.073 166 I CB 2.405 40.546 38.000 0.235 0.000 1.251 166 I HN 0.741 nan 8.210 nan 0.000 0.426 167 T N 1.702 116.180 114.554 -0.126 0.000 2.906 167 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 167 T C -1.336 173.057 174.700 -0.511 0.000 1.075 167 T CA -0.847 61.047 62.100 -0.344 0.000 1.005 167 T CB 2.121 70.818 68.868 -0.286 0.000 1.136 167 T HN 0.422 nan 8.240 nan 0.000 0.498 168 Y N 1.974 121.684 120.300 -0.984 0.000 2.354 168 Y HA 0.563 5.113 4.550 0.000 0.000 0.330 168 Y C -0.989 174.557 175.900 -0.591 0.000 1.011 168 Y CA -1.112 56.456 58.100 -0.887 0.000 1.099 168 Y CB 1.646 39.253 38.460 -1.421 0.000 1.179 168 Y HN 0.821 nan 8.280 nan 0.000 0.442 169 N N 4.417 122.556 118.700 -0.935 0.000 2.485 169 N HA 0.323 5.063 4.740 -0.000 0.000 0.243 169 N C 0.433 175.502 175.510 -0.735 0.000 0.987 169 N CA 0.507 53.179 53.050 -0.631 0.000 0.940 169 N CB 1.797 40.036 38.487 -0.413 0.000 1.122 169 N HN 0.908 nan 8.380 nan 0.000 0.509 170 A N 3.446 126.014 122.820 -0.421 0.000 2.070 170 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 170 A C 1.937 179.431 177.584 -0.150 0.000 1.159 170 A CA 1.768 53.696 52.037 -0.180 0.000 0.656 170 A CB -0.357 18.666 19.000 0.038 0.000 0.800 170 A HN 0.704 nan 8.150 nan 0.000 0.453 171 A N -0.511 122.208 122.820 -0.168 0.000 1.929 171 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 171 A C 2.244 179.751 177.584 -0.128 0.000 1.176 171 A CA 2.121 54.087 52.037 -0.118 0.000 0.628 171 A CB -0.773 18.164 19.000 -0.105 0.000 0.816 171 A HN 0.746 nan 8.150 nan 0.000 0.444 172 T N -5.668 108.774 114.554 -0.187 0.000 3.054 172 T HA 0.273 4.623 4.350 -0.000 0.000 0.255 172 T C 0.701 175.294 174.700 -0.179 0.000 1.035 172 T CA 0.864 62.868 62.100 -0.160 0.000 0.941 172 T CB 0.125 68.898 68.868 -0.160 0.000 1.026 172 T HN 0.421 nan 8.240 nan 0.000 0.533 173 S N 0.029 115.564 115.700 -0.275 0.000 3.445 173 S HA -0.131 4.339 4.470 -0.000 0.000 0.319 173 S C -0.121 174.342 174.600 -0.229 0.000 1.209 173 S CA 0.242 58.303 58.200 -0.231 0.000 0.934 173 S CB -1.640 61.556 63.200 -0.007 0.000 0.999 173 S HN 0.643 nan 8.310 nan 0.000 0.582 174 L N 1.396 122.397 121.223 -0.369 0.000 2.276 174 L HA 0.662 5.002 4.340 -0.000 0.000 0.286 174 L C -0.157 176.576 176.870 -0.228 0.000 1.061 174 L CA 0.070 54.781 54.840 -0.215 0.000 0.807 174 L CB 1.221 43.175 42.059 -0.175 0.000 1.177 174 L HN 0.393 nan 8.230 nan 0.000 0.429 175 L N 5.752 126.980 121.223 0.008 0.000 2.296 175 L HA 0.692 5.032 4.340 -0.000 0.000 0.286 175 L C -1.244 175.640 176.870 0.024 0.000 1.023 175 L CA -0.544 54.351 54.840 0.091 0.000 0.812 175 L CB 1.498 43.712 42.059 0.259 0.000 1.223 175 L HN 0.384 nan 8.230 nan 0.000 0.421 176 V N 3.941 123.842 119.914 -0.021 0.000 2.656 176 V HA 0.828 4.948 4.120 -0.000 0.000 0.307 176 V C -0.301 175.801 176.094 0.014 0.000 1.051 176 V CA -0.552 61.740 62.300 -0.014 0.000 0.893 176 V CB 1.660 33.451 31.823 -0.053 0.000 0.999 176 V HN 0.846 nan 8.190 nan 0.000 0.426 177 A N 3.037 125.877 122.820 0.034 0.000 2.393 177 A HA 0.946 5.266 4.320 -0.000 0.000 0.306 177 A C -0.338 177.272 177.584 0.043 0.000 1.050 177 A CA -0.365 51.707 52.037 0.058 0.000 0.724 177 A CB 1.917 20.963 19.000 0.077 0.000 1.248 177 A HN 1.210 nan 8.150 nan 0.000 0.424 178 S N 1.576 117.299 115.700 0.037 0.000 2.549 178 S HA 0.808 5.278 4.470 -0.000 0.000 0.280 178 S C -1.008 173.596 174.600 0.007 0.000 1.109 178 S CA -0.630 57.588 58.200 0.031 0.000 0.905 178 S CB 1.415 64.619 63.200 0.007 0.000 1.081 178 S HN 1.413 nan 8.310 nan 0.000 0.477 179 L N 2.440 123.680 121.223 0.029 0.000 2.381 179 L HA 0.902 5.242 4.340 -0.000 0.000 0.268 179 L C -1.791 175.088 176.870 0.014 0.000 0.997 179 L CA -0.717 54.087 54.840 -0.061 0.000 0.818 179 L CB 1.901 43.855 42.059 -0.175 0.000 1.310 179 L HN 0.714 nan 8.230 nan 0.000 0.416 180 V N 2.934 122.795 119.914 -0.088 0.000 2.638 180 V HA 0.352 4.472 4.120 -0.000 0.000 0.306 180 V C -1.154 174.898 176.094 -0.071 0.000 1.052 180 V CA -0.504 61.782 62.300 -0.023 0.000 0.885 180 V CB 1.882 33.690 31.823 -0.024 0.000 0.999 180 V HN 0.726 nan 8.190 nan 0.000 0.424 181 H N 6.261 125.413 119.070 0.137 0.000 2.683 181 H HA 0.281 4.837 4.556 -0.000 0.000 0.270 181 H C -1.589 173.787 175.328 0.079 0.000 1.201 181 H CA -1.720 54.406 56.048 0.129 0.000 1.277 181 H CB 1.609 31.490 29.762 0.199 0.000 1.400 181 H HN 0.453 nan 8.280 nan 0.000 0.504 182 P HA -0.268 nan 4.420 nan 0.000 0.216 182 P C 1.549 178.905 177.300 0.092 0.000 1.157 182 P CA 1.647 64.802 63.100 0.091 0.000 0.880 182 P CB 0.280 32.018 31.700 0.064 0.000 0.791 183 S N -0.003 115.761 115.700 0.108 0.000 2.402 183 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 183 S C 1.810 176.450 174.600 0.067 0.000 1.030 183 S CA 0.958 59.204 58.200 0.077 0.000 1.003 183 S CB -0.816 62.428 63.200 0.073 0.000 0.813 183 S HN 0.183 nan 8.310 nan 0.000 0.477 184 R N 0.495 121.051 120.500 0.093 0.000 2.397 184 R HA 0.326 4.666 4.340 -0.000 0.000 0.241 184 R C 0.173 176.515 176.300 0.070 0.000 0.914 184 R CA 0.048 56.191 56.100 0.073 0.000 1.071 184 R CB -0.106 30.238 30.300 0.073 0.000 1.116 184 R HN 0.385 nan 8.270 nan 0.000 0.524 185 R N 0.805 121.350 120.500 0.076 0.000 3.875 185 R HA -0.133 4.207 4.340 -0.000 0.000 0.321 185 R C -0.141 176.177 176.300 0.029 0.000 1.196 185 R CA 1.270 57.397 56.100 0.046 0.000 0.868 185 R CB -2.379 27.936 30.300 0.025 0.000 1.333 185 R HN 0.414 nan 8.270 nan 0.000 0.522 186 T N -1.888 112.707 114.554 0.068 0.000 2.928 186 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 186 T C 0.193 174.852 174.700 -0.067 0.000 1.008 186 T CA -0.080 62.012 62.100 -0.013 0.000 1.057 186 T CB 2.199 71.126 68.868 0.098 0.000 1.018 186 T HN 0.255 nan 8.240 nan 0.000 0.493 187 S N 0.858 116.349 115.700 -0.349 0.000 2.541 187 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 187 S C -1.887 172.389 174.600 -0.539 0.000 1.133 187 S CA -1.029 57.014 58.200 -0.260 0.000 0.876 187 S CB 0.831 63.962 63.200 -0.114 0.000 1.105 187 S HN 0.769 nan 8.310 nan 0.000 0.470 188 Y N 0.701 121.027 120.300 0.043 0.000 2.524 188 Y HA 0.810 5.360 4.550 0.000 0.000 0.347 188 Y C -0.332 175.575 175.900 0.013 0.000 1.005 188 Y CA -1.106 57.023 58.100 0.048 0.000 1.025 188 Y CB 1.724 40.232 38.460 0.081 0.000 1.275 188 Y HN 0.926 nan 8.280 nan 0.000 0.460 189 I N 2.834 123.496 120.570 0.153 0.000 2.894 189 I HA 0.723 4.893 4.170 -0.000 0.000 0.302 189 I C -2.115 174.048 176.117 0.077 0.000 1.188 189 I CA -1.102 60.248 61.300 0.082 0.000 1.014 189 I CB 2.522 40.545 38.000 0.037 0.000 1.242 189 I HN 0.666 nan 8.210 nan 0.000 0.430 190 L N 5.941 127.194 121.223 0.050 0.000 2.549 190 L HA 0.770 5.110 4.340 -0.000 0.000 0.259 190 L C -1.673 175.214 176.870 0.029 0.000 0.934 190 L CA 0.180 55.045 54.840 0.043 0.000 0.865 190 L CB 2.217 44.301 42.059 0.042 0.000 1.352 190 L HN 0.647 nan 8.230 nan 0.000 0.410 191 S N 2.075 117.790 115.700 0.024 0.000 2.546 191 S HA 0.953 5.423 4.470 -0.000 0.000 0.274 191 S C -1.016 173.597 174.600 0.022 0.000 1.121 191 S CA -0.596 57.614 58.200 0.017 0.000 0.887 191 S CB 2.151 65.348 63.200 -0.004 0.000 1.094 191 S HN 0.887 nan 8.310 nan 0.000 0.474 192 E N 0.397 120.615 120.200 0.030 0.000 2.380 192 E HA 0.434 4.784 4.350 -0.000 0.000 0.281 192 E C -1.330 175.298 176.600 0.048 0.000 0.999 192 E CA -0.525 55.896 56.400 0.036 0.000 0.800 192 E CB 1.812 31.541 29.700 0.048 0.000 1.228 192 E HN 0.766 nan 8.360 nan 0.000 0.436 193 R N 1.855 122.377 120.500 0.038 0.000 2.438 193 R HA 0.611 4.951 4.340 -0.000 0.000 0.287 193 R C -1.186 175.170 176.300 0.094 0.000 1.077 193 R CA -0.255 55.875 56.100 0.049 0.000 1.034 193 R CB 0.635 30.946 30.300 0.019 0.000 0.993 193 R HN 0.255 nan 8.270 nan 0.000 0.459 194 V N 4.263 124.278 119.914 0.168 0.000 2.524 194 V HA 0.107 4.227 4.120 -0.000 0.000 0.297 194 V C -0.949 175.264 176.094 0.198 0.000 1.035 194 V CA -0.880 61.528 62.300 0.180 0.000 0.867 194 V CB 1.666 33.617 31.823 0.212 0.000 1.004 194 V HN 0.804 nan 8.190 nan 0.000 0.426 195 D N 3.774 124.243 120.400 0.115 0.000 2.508 195 D HA 0.166 4.806 4.640 -0.000 0.000 0.224 195 D C 1.066 177.398 176.300 0.054 0.000 1.171 195 D CA 0.089 54.139 54.000 0.084 0.000 1.006 195 D CB 0.529 41.352 40.800 0.038 0.000 1.073 195 D HN 0.528 nan 8.370 nan 0.000 0.513 196 I N 1.903 122.503 120.570 0.050 0.000 2.248 196 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 196 I C 2.249 178.335 176.117 -0.053 0.000 1.107 196 I CA 1.766 63.055 61.300 -0.018 0.000 1.373 196 I CB 0.028 37.932 38.000 -0.160 0.000 1.055 196 I HN 0.483 nan 8.210 nan 0.000 0.418 197 T N -2.517 111.899 114.554 -0.230 0.000 3.051 197 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 197 T C 1.627 176.157 174.700 -0.284 0.000 1.127 197 T CA 1.390 63.101 62.100 -0.649 0.000 1.107 197 T CB -0.549 67.853 68.868 -0.777 0.000 0.898 197 T HN 0.490 nan 8.240 nan 0.000 0.517 198 N N 0.362 119.010 118.700 -0.087 0.000 2.414 198 N HA -0.021 4.719 4.740 -0.000 0.000 0.177 198 N C 1.230 176.787 175.510 0.079 0.000 1.062 198 N CA 0.391 53.445 53.050 0.006 0.000 0.890 198 N CB 0.422 38.922 38.487 0.021 0.000 1.070 198 N HN 0.415 nan 8.380 nan 0.000 0.454 199 E N 0.263 120.519 120.200 0.093 0.000 2.452 199 E HA 0.213 4.563 4.350 -0.000 0.000 0.197 199 E C 0.274 176.943 176.600 0.114 0.000 1.022 199 E CA 0.151 56.628 56.400 0.128 0.000 0.890 199 E CB 1.204 30.995 29.700 0.152 0.000 0.918 199 E HN 0.363 nan 8.360 nan 0.000 0.496 200 L N 0.769 122.078 121.223 0.143 0.000 2.341 200 L HA 0.443 4.783 4.340 -0.000 0.000 0.254 200 L C -2.543 174.469 176.870 0.237 0.000 1.040 200 L CA -2.310 52.621 54.840 0.151 0.000 0.837 200 L CB 2.462 44.603 42.059 0.136 0.000 1.425 200 L HN -0.213 nan 8.230 nan 0.000 0.414 201 P HA 0.198 nan 4.420 nan 0.000 0.279 201 P C -0.045 177.118 177.300 -0.228 0.000 1.276 201 P CA -0.373 62.758 63.100 0.052 0.000 0.801 201 P CB 1.010 32.716 31.700 0.009 0.000 1.127 202 E N -0.956 118.955 120.200 -0.481 0.000 2.085 202 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 202 E C -0.103 176.068 176.600 -0.715 0.000 0.994 202 E CA 1.416 57.228 56.400 -0.981 0.000 0.801 202 E CB -0.130 29.213 29.700 -0.595 0.000 0.743 202 E HN 0.435 nan 8.360 nan 0.000 0.453 203 Y N -0.742 119.407 120.300 -0.251 0.000 2.429 203 Y HA 0.362 4.912 4.550 -0.000 0.000 0.342 203 Y C 0.011 175.826 175.900 -0.141 0.000 1.004 203 Y CA -1.056 56.947 58.100 -0.161 0.000 1.075 203 Y CB 1.788 40.173 38.460 -0.123 0.000 1.214 203 Y HN -0.244 nan 8.280 nan 0.000 0.455 204 V N -1.589 118.330 119.914 0.008 0.000 3.181 204 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 204 V C -0.688 175.355 176.094 -0.085 0.000 1.214 204 V CA -0.976 61.281 62.300 -0.072 0.000 1.053 204 V CB 1.983 33.739 31.823 -0.112 0.000 1.069 204 V HN 0.607 nan 8.190 nan 0.000 0.441 205 S N 0.917 116.516 115.700 -0.169 0.000 2.454 205 S HA 0.779 5.249 4.470 -0.000 0.000 0.306 205 S C -0.367 174.180 174.600 -0.087 0.000 1.100 205 S CA -0.411 57.698 58.200 -0.152 0.000 1.087 205 S CB 1.434 64.410 63.200 -0.373 0.000 1.019 205 S HN 1.536 nan 8.310 nan 0.000 0.480 206 V N 1.125 121.054 119.914 0.025 0.000 2.547 206 V HA 1.091 5.211 4.120 -0.000 0.000 0.299 206 V C 0.389 176.588 176.094 0.174 0.000 1.040 206 V CA -0.104 62.154 62.300 -0.070 0.000 0.913 206 V CB 0.782 32.438 31.823 -0.278 0.000 0.992 206 V HN 1.013 nan 8.190 nan 0.000 0.449 207 G N 2.693 111.241 108.800 -0.419 0.000 2.348 207 G HA2 0.555 4.515 3.960 -0.000 0.000 0.296 207 G HA3 0.555 4.515 3.960 -0.000 0.000 0.296 207 G C -1.770 172.222 174.900 -1.514 0.000 1.258 207 G CA -0.741 43.772 45.100 -0.977 0.000 0.868 207 G HN 0.710 nan 8.290 nan 0.000 0.488 208 F N -0.114 119.253 119.950 -0.972 0.000 2.575 208 F HA 0.863 5.390 4.527 -0.000 0.000 0.330 208 F C 0.571 175.992 175.800 -0.632 0.000 1.056 208 F CA -0.932 56.638 58.000 -0.717 0.000 0.964 208 F CB 2.560 41.145 39.000 -0.691 0.000 1.258 208 F HN 0.475 nan 8.300 nan 0.000 0.484 209 S N 0.559 116.153 115.700 -0.178 0.000 2.603 209 S HA 0.838 5.308 4.470 -0.000 0.000 0.274 209 S C -1.445 173.070 174.600 -0.142 0.000 1.168 209 S CA -0.336 57.763 58.200 -0.168 0.000 0.963 209 S CB 0.973 64.100 63.200 -0.121 0.000 1.078 209 S HN 1.009 nan 8.310 nan 0.000 0.477 210 A N 2.713 125.411 122.820 -0.202 0.000 2.498 210 A HA 0.969 5.289 4.320 -0.000 0.000 0.298 210 A C -0.408 177.033 177.584 -0.239 0.000 1.075 210 A CA -0.619 51.214 52.037 -0.340 0.000 0.714 210 A CB 1.764 20.353 19.000 -0.685 0.000 1.299 210 A HN 1.156 nan 8.150 nan 0.000 0.407 211 T N -1.382 113.056 114.554 -0.194 0.000 2.894 211 T HA 0.775 5.125 4.350 -0.000 0.000 0.309 211 T C -0.172 174.589 174.700 0.102 0.000 1.208 211 T CA -0.036 62.055 62.100 -0.015 0.000 1.016 211 T CB 1.270 70.167 68.868 0.048 0.000 1.192 211 T HN 1.458 nan 8.240 nan 0.000 0.491 212 T N -0.656 113.985 114.554 0.147 0.000 2.948 212 T HA 0.769 5.119 4.350 -0.000 0.000 0.285 212 T C 0.896 175.688 174.700 0.154 0.000 1.019 212 T CA -0.513 61.707 62.100 0.199 0.000 1.013 212 T CB 0.987 69.959 68.868 0.173 0.000 1.117 212 T HN 1.100 nan 8.240 nan 0.000 0.533 213 G N -0.159 108.743 108.800 0.170 0.000 2.594 213 G HA2 0.410 4.370 3.960 -0.000 0.000 0.243 213 G HA3 0.410 4.370 3.960 -0.000 0.000 0.243 213 G C 0.523 175.483 174.900 0.100 0.000 1.229 213 G CA -0.870 44.311 45.100 0.135 0.000 0.843 213 G HN 0.815 nan 8.290 nan 0.000 0.578 214 L N 0.680 121.933 121.223 0.050 0.000 2.627 214 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 214 L C 0.826 177.723 176.870 0.045 0.000 1.150 214 L CA 0.143 55.010 54.840 0.045 0.000 0.917 214 L CB -0.403 41.675 42.059 0.032 0.000 1.104 214 L HN 0.238 nan 8.230 nan 0.000 0.445 215 S N -1.211 114.537 115.700 0.080 0.000 2.600 215 S HA 0.248 4.718 4.470 -0.000 0.000 0.300 215 S C 0.789 175.488 174.600 0.164 0.000 1.087 215 S CA -0.734 57.543 58.200 0.129 0.000 0.965 215 S CB 2.378 65.688 63.200 0.182 0.000 1.089 215 S HN 0.024 nan 8.310 nan 0.000 0.496 216 E N 1.662 121.934 120.200 0.120 0.000 2.130 216 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 216 E C 1.575 178.206 176.600 0.052 0.000 0.998 216 E CA 1.298 57.742 56.400 0.073 0.000 0.806 216 E CB -0.406 29.321 29.700 0.044 0.000 0.738 216 E HN 0.814 nan 8.360 nan 0.000 0.459 217 G N -1.513 107.325 108.800 0.063 0.000 3.393 217 G HA2 0.011 3.971 3.960 -0.000 0.000 0.255 217 G HA3 0.011 3.971 3.960 -0.000 0.000 0.255 217 G C -0.297 174.457 174.900 -0.244 0.000 1.097 217 G CA -0.318 44.718 45.100 -0.106 0.000 0.780 217 G HN 0.057 nan 8.290 nan 0.000 0.540 218 Y N 1.722 122.011 120.300 -0.018 0.000 2.931 218 Y HA 0.497 5.047 4.550 -0.000 0.000 0.330 218 Y C 0.494 176.402 175.900 0.013 0.000 1.115 218 Y CA -1.206 56.891 58.100 -0.005 0.000 1.283 218 Y CB 0.055 38.527 38.460 0.021 0.000 1.215 218 Y HN 0.170 nan 8.280 nan 0.000 0.534 219 I N -0.865 119.735 120.570 0.050 0.000 3.145 219 I HA 0.872 5.042 4.170 -0.000 0.000 0.313 219 I C -0.947 175.173 176.117 0.005 0.000 1.122 219 I CA -1.258 60.072 61.300 0.050 0.000 0.987 219 I CB 3.014 41.022 38.000 0.013 0.000 1.236 219 I HN 0.335 nan 8.210 nan 0.000 0.453 220 E N 1.139 121.346 120.200 0.011 0.000 2.389 220 E HA 0.279 4.629 4.350 -0.000 0.000 0.281 220 E C -1.655 174.829 176.600 -0.192 0.000 1.111 220 E CA -0.790 55.581 56.400 -0.050 0.000 0.869 220 E CB 1.725 31.468 29.700 0.071 0.000 1.259 220 E HN 0.838 nan 8.360 nan 0.000 0.434 221 T N -0.669 113.752 114.554 -0.221 0.000 2.902 221 T HA 0.456 4.806 4.350 -0.000 0.000 0.280 221 T C -0.283 174.122 174.700 -0.492 0.000 0.992 221 T CA -0.529 61.431 62.100 -0.233 0.000 1.015 221 T CB 0.894 69.703 68.868 -0.099 0.000 1.044 221 T HN 0.531 nan 8.240 nan 0.000 0.520 222 H N 1.331 120.383 119.070 -0.029 0.000 2.651 222 H HA 0.297 4.853 4.556 -0.000 0.000 0.252 222 H C -1.248 173.986 175.328 -0.156 0.000 1.365 222 H CA -0.684 55.318 56.048 -0.076 0.000 1.539 222 H CB 0.487 30.198 29.762 -0.086 0.000 1.621 222 H HN 0.634 nan 8.280 nan 0.000 0.526 223 D N 2.321 122.679 120.400 -0.071 0.000 2.280 223 D HA 0.186 4.826 4.640 -0.000 0.000 0.236 223 D C 0.361 176.544 176.300 -0.195 0.000 1.082 223 D CA -0.488 53.430 54.000 -0.137 0.000 0.834 223 D CB 2.885 43.636 40.800 -0.082 0.000 1.100 223 D HN 0.116 nan 8.370 nan 0.000 0.486 224 V N 3.822 123.521 119.914 -0.357 0.000 2.383 224 V HA 0.139 4.259 4.120 -0.000 0.000 0.275 224 V C 1.446 177.440 176.094 -0.168 0.000 1.036 224 V CA -0.331 61.735 62.300 -0.390 0.000 0.889 224 V CB 1.274 32.594 31.823 -0.838 0.000 0.985 224 V HN 0.481 nan 8.190 nan 0.000 0.459 225 L N 3.590 124.853 121.223 0.067 0.000 2.416 225 L HA 0.255 4.595 4.340 -0.000 0.000 0.216 225 L C 0.799 177.932 176.870 0.438 0.000 1.098 225 L CA 0.533 55.501 54.840 0.213 0.000 0.840 225 L CB 0.291 42.432 42.059 0.137 0.000 0.981 225 L HN 0.804 nan 8.230 nan 0.000 0.462 226 S N -1.948 114.062 115.700 0.516 0.000 2.558 226 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 226 S C -2.173 172.888 174.600 0.769 0.000 1.143 226 S CA -0.743 57.798 58.200 0.570 0.000 0.865 226 S CB 1.989 65.386 63.200 0.329 0.000 1.102 226 S HN 0.158 nan 8.310 nan 0.000 0.454 227 W N 2.096 123.742 121.300 0.577 0.000 3.259 227 W HA 0.756 5.416 4.660 0.000 0.000 0.331 227 W C -1.574 175.288 176.519 0.572 0.000 1.144 227 W CA -0.361 57.401 57.345 0.694 0.000 1.227 227 W CB 1.775 31.809 29.460 0.956 0.000 1.371 227 W HN 0.855 nan 8.180 nan 0.000 0.491 228 S N 4.782 120.748 115.700 0.443 0.000 2.568 228 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 228 S C -1.818 172.716 174.600 -0.110 0.000 1.089 228 S CA -0.494 57.713 58.200 0.012 0.000 0.945 228 S CB 2.079 65.309 63.200 0.050 0.000 1.077 228 S HN 0.355 nan 8.310 nan 0.000 0.485 229 F N 0.844 120.368 119.950 -0.711 0.000 2.665 229 F HA 0.702 5.229 4.527 0.000 0.000 0.308 229 F C -1.595 173.921 175.800 -0.475 0.000 1.112 229 F CA -0.265 57.358 58.000 -0.628 0.000 0.972 229 F CB 1.093 39.394 39.000 -1.165 0.000 1.295 229 F HN 0.759 nan 8.300 nan 0.000 0.440 230 A N 3.095 125.355 122.820 -0.933 0.000 2.517 230 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 230 A C -1.643 175.554 177.584 -0.646 0.000 1.050 230 A CA -0.254 51.476 52.037 -0.512 0.000 0.694 230 A CB 1.690 20.629 19.000 -0.101 0.000 1.277 230 A HN 1.048 nan 8.150 nan 0.000 0.400 231 S N 1.298 116.847 115.700 -0.250 0.000 2.541 231 S HA 0.738 5.208 4.470 -0.000 0.000 0.280 231 S C -1.300 173.329 174.600 0.048 0.000 1.112 231 S CA -0.543 57.636 58.200 -0.035 0.000 0.925 231 S CB 1.438 64.737 63.200 0.165 0.000 1.067 231 S HN 0.751 nan 8.310 nan 0.000 0.479 232 K N 3.512 123.957 120.400 0.075 0.000 2.507 232 K HA 0.509 4.829 4.320 -0.000 0.000 0.252 232 K C -2.019 174.634 176.600 0.089 0.000 0.943 232 K CA -0.714 55.610 56.287 0.063 0.000 0.808 232 K CB 1.502 34.017 32.500 0.025 0.000 1.142 232 K HN 0.597 nan 8.250 nan 0.000 0.426 233 L N 6.634 127.906 121.223 0.081 0.000 2.319 233 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 233 L C -2.562 174.344 176.870 0.060 0.000 1.005 233 L CA -1.804 53.085 54.840 0.081 0.000 0.828 233 L CB 1.372 43.474 42.059 0.071 0.000 1.227 233 L HN 0.485 nan 8.230 nan 0.000 0.415 234 P HA 0.267 nan 4.420 nan 0.000 0.282 234 P C -0.711 176.615 177.300 0.042 0.000 1.286 234 P CA -0.068 63.058 63.100 0.042 0.000 0.777 234 P CB 0.703 32.425 31.700 0.036 0.000 1.184 235 D N -2.259 118.162 120.400 0.034 0.000 2.422 235 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 235 D C -0.038 176.281 176.300 0.033 0.000 1.047 235 D CA 0.486 54.506 54.000 0.034 0.000 0.885 235 D CB -0.079 40.738 40.800 0.029 0.000 1.035 235 D HN 0.446 nan 8.370 nan 0.000 0.502 236 D N -0.647 119.770 120.400 0.029 0.000 2.592 236 D HA 0.199 4.839 4.640 -0.000 0.000 0.259 236 D C 1.095 177.413 176.300 0.029 0.000 1.144 236 D CA -0.685 53.331 54.000 0.027 0.000 1.080 236 D CB 0.597 41.408 40.800 0.019 0.000 1.225 236 D HN -0.113 nan 8.370 nan 0.000 0.619 237 S N -1.325 114.391 115.700 0.026 0.000 2.399 237 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 237 S C 0.866 175.478 174.600 0.019 0.000 1.022 237 S CA 0.557 58.772 58.200 0.025 0.000 0.983 237 S CB -1.277 61.934 63.200 0.018 0.000 0.803 237 S HN 0.609 nan 8.310 nan 0.000 0.480 238 T N 3.620 118.182 114.554 0.013 0.000 2.708 238 T HA 0.430 4.780 4.350 -0.000 0.000 0.271 238 T C 0.369 175.073 174.700 0.007 0.000 0.985 238 T CA 0.289 62.392 62.100 0.006 0.000 1.229 238 T CB -0.139 68.731 68.868 0.003 0.000 0.934 238 T HN 0.540 nan 8.240 nan 0.000 0.522 239 A N 3.120 125.940 122.820 0.000 0.000 2.332 239 A HA 0.639 4.959 4.320 -0.000 0.000 0.258 239 A C 0.603 178.177 177.584 -0.018 0.000 1.087 239 A CA -0.499 51.536 52.037 -0.003 0.000 0.802 239 A CB 0.220 19.212 19.000 -0.014 0.000 1.042 239 A HN 0.984 nan 8.150 nan 0.000 0.489 240 E N 2.449 122.637 120.200 -0.021 0.000 2.316 240 E HA 0.585 4.935 4.350 -0.000 0.000 0.254 240 E C -2.981 173.587 176.600 -0.053 0.000 0.902 240 E CA -1.906 54.475 56.400 -0.032 0.000 0.801 240 E CB 0.679 30.368 29.700 -0.018 0.000 1.270 240 E HN 0.674 nan 8.360 nan 0.000 0.414 241 P HA 0.194 nan 4.420 nan 0.000 0.269 241 P C 0.120 177.364 177.300 -0.094 0.000 1.217 241 P CA -0.414 62.620 63.100 -0.110 0.000 0.783 241 P CB 0.964 32.591 31.700 -0.121 0.000 0.898 242 L N 0.713 121.863 121.223 -0.122 0.000 2.479 242 L HA 0.184 4.524 4.340 -0.000 0.000 0.249 242 L C 0.640 177.457 176.870 -0.087 0.000 1.178 242 L CA -0.159 54.617 54.840 -0.107 0.000 0.811 242 L CB 0.302 42.263 42.059 -0.163 0.000 1.187 242 L HN 0.350 nan 8.230 nan 0.000 0.480 243 D N 0.136 120.504 120.400 -0.053 0.000 2.485 243 D HA 0.233 4.873 4.640 -0.000 0.000 0.221 243 D C 0.973 177.283 176.300 0.017 0.000 1.112 243 D CA -0.154 53.834 54.000 -0.020 0.000 0.911 243 D CB 0.594 41.393 40.800 -0.002 0.000 1.019 243 D HN 0.304 nan 8.370 nan 0.000 0.516 244 L N 2.257 123.475 121.223 -0.009 0.000 2.141 244 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 244 L C 2.412 179.339 176.870 0.095 0.000 1.094 244 L CA 0.876 55.739 54.840 0.037 0.000 0.763 244 L CB -0.406 41.636 42.059 -0.028 0.000 0.908 244 L HN 0.421 nan 8.230 nan 0.000 0.437 245 A N -0.358 122.486 122.820 0.040 0.000 1.841 245 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 245 A C 2.561 180.165 177.584 0.033 0.000 1.199 245 A CA 2.317 54.370 52.037 0.026 0.000 0.621 245 A CB -0.999 18.004 19.000 0.006 0.000 0.835 245 A HN 0.323 nan 8.150 nan 0.000 0.445 246 S N -2.285 113.435 115.700 0.032 0.000 2.423 246 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 246 S C 1.790 176.405 174.600 0.026 0.000 1.014 246 S CA 1.497 59.708 58.200 0.019 0.000 0.965 246 S CB -0.540 62.669 63.200 0.015 0.000 0.785 246 S HN 0.633 nan 8.310 nan 0.000 0.495 247 Y N 1.639 121.908 120.300 -0.052 0.000 2.109 247 Y HA -0.002 4.548 4.550 -0.000 0.000 0.285 247 Y C 1.834 177.702 175.900 -0.052 0.000 1.131 247 Y CA 1.733 59.795 58.100 -0.062 0.000 1.121 247 Y CB -0.576 37.839 38.460 -0.075 0.000 0.987 247 Y HN 0.217 nan 8.280 nan 0.000 0.495 248 L N -0.703 120.484 121.223 -0.061 0.000 2.046 248 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 248 L C 2.356 179.134 176.870 -0.153 0.000 1.077 248 L CA 1.354 56.114 54.840 -0.132 0.000 0.747 248 L CB -0.736 41.346 42.059 0.039 0.000 0.896 248 L HN 0.160 nan 8.230 nan 0.000 0.432 249 V N -0.141 119.717 119.914 -0.092 0.000 2.358 249 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 249 V C 3.057 179.085 176.094 -0.110 0.000 1.047 249 V CA 2.268 64.521 62.300 -0.077 0.000 1.035 249 V CB -1.155 30.641 31.823 -0.045 0.000 0.658 249 V HN 0.544 nan 8.190 nan 0.000 0.452 250 R N -0.219 120.198 120.500 -0.138 0.000 2.276 250 R HA 0.018 4.358 4.340 -0.000 0.000 0.203 250 R C 1.668 177.845 176.300 -0.206 0.000 1.017 250 R CA 1.547 57.563 56.100 -0.141 0.000 1.010 250 R CB -0.783 29.447 30.300 -0.117 0.000 0.900 250 R HN 0.661 nan 8.270 nan 0.000 0.469 251 N N -1.798 116.711 118.700 -0.320 0.000 2.663 251 N HA 0.078 4.818 4.740 -0.000 0.000 0.250 251 N C 1.573 176.929 175.510 -0.256 0.000 1.043 251 N CA 1.202 54.028 53.050 -0.373 0.000 0.929 251 N CB 0.736 38.784 38.487 -0.732 0.000 1.665 251 N HN 0.110 nan 8.380 nan 0.000 0.484 252 V N 1.307 121.069 119.914 -0.253 0.000 2.575 252 V HA 0.229 4.349 4.120 -0.000 0.000 0.242 252 V C 1.169 177.231 176.094 -0.054 0.000 1.045 252 V CA 0.717 62.954 62.300 -0.104 0.000 1.065 252 V CB -0.245 31.544 31.823 -0.057 0.000 0.717 252 V HN 0.038 nan 8.190 nan 0.000 0.467 253 L N 0.000 121.186 121.223 -0.062 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 -0.034 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