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 1fn4_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIKLTQSPSL LSASVGDRVT LScKGSQNIN NYLAWYQQKL GEAPKLLIYN DATA SEQUENCE TNSLQTGIPS RFSGSGSGTD YTLTISSLQP EDVATYFcYQ YNNGXYTFGA DATA SEQUENCE GTKLEKRTAP TVSIFPPSTE QLATGGASVV cLMNNFYPRD ISVKWKIDGT DATA SEQUENCE ERRDGVLDSV TDQDSKDSTY SMSSTLSLTK ADYESHNLYT cEVVHKTSSS DATA SEQUENCE PVVKSFNRNE C 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N -0.325 120.214 120.570 -0.052 0.000 2.392 2 I HA 0.396 4.566 4.170 0.000 0.000 0.295 2 I C -0.304 175.790 176.117 -0.038 0.000 0.985 2 I CA -0.902 60.365 61.300 -0.054 0.000 1.221 2 I CB 1.296 39.237 38.000 -0.097 0.000 1.366 2 I HN 0.115 nan 8.210 nan 0.000 0.467 3 K N 5.408 125.799 120.400 -0.015 0.000 2.172 3 K HA 0.509 4.829 4.320 0.000 0.000 0.276 3 K C -0.902 175.698 176.600 0.001 0.000 1.013 3 K CA -0.397 55.893 56.287 0.006 0.000 0.913 3 K CB 1.116 33.630 32.500 0.023 0.000 1.055 3 K HN 0.314 nan 8.250 nan 0.000 0.461 4 L N 2.817 124.047 121.223 0.011 0.000 2.295 4 L HA 0.426 4.766 4.340 0.000 0.000 0.285 4 L C -0.440 176.463 176.870 0.056 0.000 1.035 4 L CA -0.206 54.639 54.840 0.008 0.000 0.806 4 L CB 1.648 43.691 42.059 -0.027 0.000 1.214 4 L HN 0.701 nan 8.230 nan 0.000 0.426 5 T N 3.280 117.874 114.554 0.067 0.000 2.792 5 T HA 0.389 4.739 4.350 0.000 0.000 0.280 5 T C -0.016 174.757 174.700 0.121 0.000 0.990 5 T CA -0.566 61.589 62.100 0.091 0.000 0.960 5 T CB 1.572 70.487 68.868 0.078 0.000 0.939 5 T HN 0.372 nan 8.240 nan 0.000 0.439 6 Q N 2.325 122.208 119.800 0.139 0.000 2.509 6 Q HA 0.221 4.561 4.340 0.000 0.000 0.236 6 Q C 1.293 177.377 176.000 0.139 0.000 1.073 6 Q CA -0.394 55.512 55.803 0.172 0.000 0.867 6 Q CB 1.222 30.078 28.738 0.197 0.000 1.181 6 Q HN 0.951 nan 8.270 nan 0.000 0.526 7 S N 2.767 118.542 115.700 0.126 0.000 2.389 7 S HA -0.109 4.361 4.470 0.000 0.000 0.229 7 S C -1.194 173.456 174.600 0.082 0.000 1.048 7 S CA 0.772 59.029 58.200 0.095 0.000 1.117 7 S CB -1.633 61.618 63.200 0.085 0.000 1.020 7 S HN 0.436 nan 8.310 nan 0.000 0.430 8 P HA 0.548 nan 4.420 nan 0.000 0.288 8 P C -0.086 177.261 177.300 0.079 0.000 1.363 8 P CA -0.298 62.843 63.100 0.069 0.000 0.837 8 P CB 1.407 33.141 31.700 0.057 0.000 0.981 9 S N 1.893 117.636 115.700 0.073 0.000 2.402 9 S HA -0.022 4.448 4.470 0.000 0.000 0.229 9 S C 0.645 175.286 174.600 0.068 0.000 1.021 9 S CA 0.737 58.982 58.200 0.075 0.000 0.974 9 S CB -0.261 62.981 63.200 0.070 0.000 0.800 9 S HN 0.408 nan 8.310 nan 0.000 0.484 10 L N 1.129 122.389 121.223 0.063 0.000 2.455 10 L HA 0.751 5.091 4.340 0.000 0.000 0.264 10 L C -1.632 175.274 176.870 0.060 0.000 0.968 10 L CA -1.229 53.649 54.840 0.063 0.000 0.827 10 L CB 1.761 43.855 42.059 0.058 0.000 1.317 10 L HN 0.109 nan 8.230 nan 0.000 0.407 11 L N 2.864 124.127 121.223 0.065 0.000 2.482 11 L HA 0.977 5.317 4.340 0.000 0.000 0.263 11 L C -1.321 175.586 176.870 0.063 0.000 0.957 11 L CA -0.220 54.653 54.840 0.054 0.000 0.836 11 L CB 2.319 44.402 42.059 0.040 0.000 1.324 11 L HN 0.680 nan 8.230 nan 0.000 0.406 12 S N 2.140 117.875 115.700 0.059 0.000 2.538 12 S HA 1.039 5.509 4.470 0.000 0.000 0.288 12 S C -0.301 174.330 174.600 0.052 0.000 1.108 12 S CA -0.062 58.181 58.200 0.072 0.000 0.971 12 S CB 1.512 64.774 63.200 0.103 0.000 1.041 12 S HN 1.413 nan 8.310 nan 0.000 0.483 13 A N 2.137 124.983 122.820 0.042 0.000 2.973 13 A HA 1.010 5.330 4.320 0.000 0.000 0.267 13 A C -0.652 176.943 177.584 0.017 0.000 1.210 13 A CA -0.854 51.195 52.037 0.020 0.000 0.749 13 A CB 0.808 19.805 19.000 -0.005 0.000 1.373 13 A HN 1.350 nan 8.150 nan 0.000 0.585 14 S N -0.700 114.997 115.700 -0.005 0.000 2.549 14 S HA 0.566 5.036 4.470 0.000 0.000 0.280 14 S C -0.216 174.369 174.600 -0.026 0.000 1.109 14 S CA -0.064 58.127 58.200 -0.016 0.000 0.905 14 S CB 0.926 64.112 63.200 -0.023 0.000 1.081 14 S HN 2.167 nan 8.310 nan 0.000 0.477 15 V N 1.613 121.510 119.914 -0.029 0.000 2.832 15 V HA 0.373 4.493 4.120 0.000 0.000 0.299 15 V C 1.195 177.268 176.094 -0.036 0.000 1.201 15 V CA 1.802 64.084 62.300 -0.031 0.000 1.325 15 V CB -0.239 31.566 31.823 -0.030 0.000 0.871 15 V HN 2.186 nan 8.190 nan 0.000 0.509 16 G N 3.256 112.030 108.800 -0.043 0.000 3.079 16 G HA2 -0.267 3.693 3.960 0.000 0.000 0.214 16 G HA3 -0.267 3.693 3.960 0.000 0.000 0.214 16 G C 0.219 175.087 174.900 -0.054 0.000 1.335 16 G CA 0.290 45.362 45.100 -0.046 0.000 0.822 16 G HN 1.169 nan 8.290 nan 0.000 0.545 17 D N 2.331 122.702 120.400 -0.048 0.000 2.836 17 D HA 0.160 4.800 4.640 0.000 0.000 0.220 17 D C 1.118 177.375 176.300 -0.072 0.000 1.094 17 D CA 1.141 55.111 54.000 -0.051 0.000 0.820 17 D CB 0.335 41.111 40.800 -0.039 0.000 1.171 17 D HN 0.737 nan 8.370 nan 0.000 0.507 18 R N 1.310 121.763 120.500 -0.079 0.000 2.229 18 R HA 0.479 4.819 4.340 0.000 0.000 0.328 18 R C -1.153 175.083 176.300 -0.107 0.000 1.009 18 R CA -0.726 55.310 56.100 -0.106 0.000 0.864 18 R CB 1.106 31.346 30.300 -0.100 0.000 1.085 18 R HN 0.015 nan 8.270 nan 0.000 0.453 19 V N 2.692 122.523 119.914 -0.138 0.000 2.881 19 V HA 0.544 4.664 4.120 0.000 0.000 0.316 19 V C -0.198 175.798 176.094 -0.165 0.000 1.070 19 V CA -0.723 61.498 62.300 -0.131 0.000 0.976 19 V CB 2.270 34.014 31.823 -0.133 0.000 1.038 19 V HN 0.926 nan 8.190 nan 0.000 0.446 20 T N 3.542 118.013 114.554 -0.139 0.000 2.879 20 T HA 0.682 5.032 4.350 0.000 0.000 0.290 20 T C -1.141 173.473 174.700 -0.143 0.000 0.993 20 T CA -0.244 61.761 62.100 -0.158 0.000 0.975 20 T CB 0.961 69.761 68.868 -0.114 0.000 0.981 20 T HN 0.300 nan 8.240 nan 0.000 0.439 21 L N 2.816 123.910 121.223 -0.215 0.000 2.329 21 L HA 0.727 5.067 4.340 0.000 0.000 0.279 21 L C 0.324 177.166 176.870 -0.047 0.000 1.014 21 L CA -0.277 54.469 54.840 -0.155 0.000 0.814 21 L CB 2.020 43.911 42.059 -0.279 0.000 1.257 21 L HN 0.542 nan 8.230 nan 0.000 0.424 22 S N 1.304 117.084 115.700 0.134 0.000 2.664 22 S HA 0.822 5.292 4.470 0.000 0.000 0.304 22 S C -1.240 173.610 174.600 0.416 0.000 1.099 22 S CA -0.484 57.873 58.200 0.261 0.000 1.003 22 S CB 1.435 64.728 63.200 0.155 0.000 1.092 22 S HN 0.803 nan 8.310 nan 0.000 0.525 23 c N 4.533 123.368 118.600 0.392 0.000 2.989 23 c HA 0.677 5.247 4.570 0.000 0.000 0.397 23 c C -2.271 171.953 174.090 0.223 0.000 1.022 23 c CA -0.640 55.849 56.329 0.268 0.000 1.232 23 c CB 0.616 43.233 42.510 0.179 0.000 1.638 23 c HN 0.938 nan 8.230 nan 0.000 0.534 24 K N 4.863 125.351 120.400 0.147 0.000 2.565 24 K HA 0.577 4.897 4.320 0.000 0.000 0.249 24 K C 0.076 176.725 176.600 0.081 0.000 0.958 24 K CA -0.277 56.097 56.287 0.146 0.000 0.806 24 K CB 1.559 34.134 32.500 0.125 0.000 1.194 24 K HN 0.942 nan 8.250 nan 0.000 0.434 25 G N 0.694 109.533 108.800 0.065 0.000 2.606 25 G HA2 0.134 4.094 3.960 0.000 0.000 0.252 25 G HA3 0.134 4.094 3.960 0.000 0.000 0.252 25 G C 0.673 175.586 174.900 0.023 0.000 1.206 25 G CA -0.532 44.573 45.100 0.009 0.000 0.861 25 G HN 0.636 nan 8.290 nan 0.000 0.561 26 S N -1.028 114.676 115.700 0.005 0.000 2.631 26 S HA 0.248 4.718 4.470 0.000 0.000 0.217 26 S C 0.557 175.159 174.600 0.002 0.000 0.958 26 S CA -0.025 58.181 58.200 0.009 0.000 0.920 26 S CB -0.013 63.191 63.200 0.008 0.000 0.776 26 S HN 0.602 nan 8.310 nan 0.000 0.517 27 Q N 1.320 121.118 119.800 -0.004 0.000 2.438 27 Q HA 0.250 4.590 4.340 0.000 0.000 0.272 27 Q C -1.240 174.756 176.000 -0.006 0.000 0.994 27 Q CA -0.541 55.257 55.803 -0.009 0.000 0.887 27 Q CB 1.285 30.010 28.738 -0.021 0.000 1.432 27 Q HN 0.459 nan 8.270 nan 0.000 0.392 28 N N 3.399 122.101 118.700 0.002 0.000 2.236 28 N HA -0.107 4.633 4.740 0.000 0.000 0.274 28 N C -0.129 175.374 175.510 -0.012 0.000 1.339 28 N CA 0.476 53.535 53.050 0.015 0.000 0.845 28 N CB 0.508 38.994 38.487 -0.002 0.000 1.091 28 N HN 0.611 nan 8.380 nan 0.000 0.489 29 I N 2.823 123.402 120.570 0.015 0.000 3.806 29 I HA -0.069 4.101 4.170 0.000 0.000 0.321 29 I C 1.044 177.093 176.117 -0.113 0.000 1.315 29 I CA -0.160 61.069 61.300 -0.119 0.000 1.148 29 I CB -0.973 36.866 38.000 -0.268 0.000 1.028 29 I HN 0.706 nan 8.210 nan 0.000 0.415 30 N N 3.371 122.041 118.700 -0.051 0.000 2.882 30 N HA -0.299 4.441 4.740 0.000 0.000 0.281 30 N C 0.025 175.343 175.510 -0.320 0.000 0.990 30 N CA 0.278 53.248 53.050 -0.133 0.000 0.871 30 N CB -0.412 37.975 38.487 -0.168 0.000 0.923 30 N HN 0.503 nan 8.380 nan 0.000 0.596 31 N N -1.027 117.659 118.700 -0.024 0.000 2.713 31 N HA -0.269 4.471 4.740 0.000 0.000 0.251 31 N C -1.190 174.129 175.510 -0.318 0.000 1.117 31 N CA 1.114 54.167 53.050 0.004 0.000 0.770 31 N CB -1.306 37.114 38.487 -0.111 0.000 1.137 31 N HN 0.549 nan 8.380 nan 0.000 0.566 32 Y N 0.588 120.668 120.300 -0.367 0.000 2.751 32 Y HA 0.475 5.025 4.550 0.000 0.000 0.333 32 Y C 0.487 175.853 175.900 -0.890 0.000 1.122 32 Y CA -0.724 56.912 58.100 -0.774 0.000 1.367 32 Y CB 0.571 38.329 38.460 -1.170 0.000 1.242 32 Y HN 0.095 nan 8.280 nan 0.000 0.505 33 L N 2.202 123.237 121.223 -0.313 0.000 2.350 33 L HA 0.991 5.331 4.340 0.000 0.000 0.260 33 L C -1.337 175.554 176.870 0.036 0.000 1.015 33 L CA -0.571 54.069 54.840 -0.333 0.000 0.821 33 L CB 2.005 43.647 42.059 -0.695 0.000 1.370 33 L HN 0.346 nan 8.230 nan 0.000 0.416 34 A N 2.103 124.888 122.820 -0.057 0.000 2.515 34 A HA 0.724 5.044 4.320 0.000 0.000 0.298 34 A C -2.375 175.031 177.584 -0.296 0.000 1.059 34 A CA -0.393 51.642 52.037 -0.005 0.000 0.698 34 A CB 0.909 19.991 19.000 0.137 0.000 1.289 34 A HN 0.662 nan 8.150 nan 0.000 0.404 35 W N 0.731 122.030 121.300 -0.002 0.000 2.417 35 W HA 0.639 5.299 4.660 0.000 0.000 0.315 35 W C -1.036 175.472 176.519 -0.018 0.000 1.045 35 W CA 0.054 57.457 57.345 0.097 0.000 1.221 35 W CB 1.276 30.817 29.460 0.134 0.000 1.309 35 W HN 0.594 nan 8.180 nan 0.000 0.453 36 Y N 2.240 122.802 120.300 0.436 0.000 2.341 36 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 36 Y C 0.276 176.369 175.900 0.321 0.000 0.965 36 Y CA -1.195 57.102 58.100 0.327 0.000 1.108 36 Y CB 1.849 40.494 38.460 0.308 0.000 1.180 36 Y HN 0.379 nan 8.280 nan 0.000 0.458 37 Q N 2.945 122.929 119.800 0.307 0.000 2.241 37 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 37 Q C -0.321 175.685 176.000 0.011 0.000 0.917 37 Q CA -0.535 55.274 55.803 0.009 0.000 0.919 37 Q CB 1.882 30.540 28.738 -0.134 0.000 1.237 37 Q HN 0.729 nan 8.270 nan 0.000 0.434 38 Q N 2.290 122.052 119.800 -0.064 0.000 2.050 38 Q HA 0.107 4.447 4.340 0.000 0.000 0.200 38 Q C -0.459 175.529 176.000 -0.021 0.000 0.988 38 Q CA 0.470 56.297 55.803 0.040 0.000 0.845 38 Q CB 0.384 29.234 28.738 0.187 0.000 0.917 38 Q HN 0.831 nan 8.270 nan 0.000 0.481 39 K N 0.962 121.333 120.400 -0.047 0.000 3.874 39 K HA -0.075 4.245 4.320 0.000 0.000 0.405 39 K C -0.568 176.025 176.600 -0.011 0.000 1.165 39 K CA -0.024 56.241 56.287 -0.036 0.000 1.023 39 K CB -1.301 31.178 32.500 -0.034 0.000 1.543 39 K HN 0.444 nan 8.250 nan 0.000 0.427 40 L N 1.234 122.455 121.223 -0.003 0.000 4.586 40 L HA -0.185 4.155 4.340 0.000 0.000 0.568 40 L C 0.829 177.697 176.870 -0.002 0.000 0.973 40 L CA 2.518 57.360 54.840 0.003 0.000 0.485 40 L CB -0.996 41.063 42.059 -0.000 0.000 0.520 40 L HN 1.069 nan 8.230 nan 0.000 1.132 41 G N 3.977 112.776 108.800 -0.003 0.000 2.370 41 G HA2 -0.270 3.690 3.960 0.000 0.000 0.293 41 G HA3 -0.270 3.690 3.960 0.000 0.000 0.293 41 G C 0.023 174.915 174.900 -0.013 0.000 0.992 41 G CA 0.879 45.973 45.100 -0.010 0.000 1.247 41 G HN 1.163 nan 8.290 nan 0.000 0.505 42 E N -1.123 119.067 120.200 -0.015 0.000 2.416 42 E HA 0.647 4.997 4.350 0.000 0.000 0.280 42 E C -0.273 176.313 176.600 -0.022 0.000 1.055 42 E CA -0.244 56.147 56.400 -0.016 0.000 0.825 42 E CB 1.486 31.181 29.700 -0.009 0.000 1.312 42 E HN 0.975 nan 8.360 nan 0.000 0.452 43 A N 2.473 125.278 122.820 -0.026 0.000 2.327 43 A HA 0.633 4.953 4.320 0.000 0.000 0.283 43 A C -2.416 175.156 177.584 -0.020 0.000 1.127 43 A CA -1.235 50.777 52.037 -0.042 0.000 0.810 43 A CB 0.188 19.159 19.000 -0.049 0.000 1.066 43 A HN 0.236 nan 8.150 nan 0.000 0.492 44 P HA 0.086 nan 4.420 nan 0.000 0.266 44 P C -0.504 176.859 177.300 0.104 0.000 1.193 44 P CA 0.190 63.312 63.100 0.038 0.000 0.770 44 P CB 0.422 32.107 31.700 -0.025 0.000 0.836 45 K N 1.958 122.463 120.400 0.176 0.000 2.182 45 K HA 0.361 4.681 4.320 0.000 0.000 0.262 45 K C -0.696 176.090 176.600 0.310 0.000 0.957 45 K CA -1.057 55.338 56.287 0.179 0.000 0.842 45 K CB 1.057 33.598 32.500 0.069 0.000 1.099 45 K HN 0.297 nan 8.250 nan 0.000 0.438 46 L N 5.729 127.114 121.223 0.270 0.000 2.315 46 L HA 0.144 4.484 4.340 0.000 0.000 0.283 46 L C 0.230 177.103 176.870 0.006 0.000 1.089 46 L CA 0.493 55.355 54.840 0.035 0.000 0.833 46 L CB 0.154 42.260 42.059 0.078 0.000 1.170 46 L HN 0.738 nan 8.230 nan 0.000 0.442 47 L N 5.565 126.775 121.223 -0.023 0.000 2.228 47 L HA 0.278 4.618 4.340 0.000 0.000 0.196 47 L C 0.594 177.475 176.870 0.018 0.000 1.162 47 L CA 0.105 54.904 54.840 -0.067 0.000 0.801 47 L CB -0.266 41.708 42.059 -0.142 0.000 0.983 47 L HN 0.573 nan 8.230 nan 0.000 0.471 48 I N -0.961 119.670 120.570 0.102 0.000 2.846 48 I HA 0.368 4.538 4.170 0.000 0.000 0.307 48 I C -1.261 174.939 176.117 0.139 0.000 1.053 48 I CA -0.636 60.708 61.300 0.074 0.000 1.050 48 I CB 2.076 40.137 38.000 0.102 0.000 1.239 48 I HN 0.220 nan 8.210 nan 0.000 0.439 49 Y N 2.357 122.736 120.300 0.131 0.000 2.805 49 Y HA 0.474 5.024 4.550 0.000 0.000 0.323 49 Y C 0.192 176.224 175.900 0.220 0.000 1.279 49 Y CA -1.552 56.638 58.100 0.150 0.000 1.103 49 Y CB 0.078 38.594 38.460 0.093 0.000 1.324 49 Y HN 0.759 nan 8.280 nan 0.000 0.498 50 N N 1.130 120.241 118.700 0.686 0.000 2.698 50 N HA -0.301 4.439 4.740 0.000 0.000 0.258 50 N C 0.023 175.684 175.510 0.251 0.000 0.978 50 N CA 1.084 54.445 53.050 0.517 0.000 0.777 50 N CB -0.587 38.248 38.487 0.580 0.000 0.907 50 N HN 0.918 nan 8.380 nan 0.000 0.543 51 T N -1.450 113.247 114.554 0.238 0.000 12.057 51 T HA -0.304 4.046 4.350 0.000 0.000 0.412 51 T C 0.555 175.400 174.700 0.241 0.000 1.495 51 T CA 2.257 64.516 62.100 0.266 0.000 2.454 51 T CB -0.741 68.273 68.868 0.244 0.000 2.808 51 T HN 0.849 nan 8.240 nan 0.000 0.847 52 N N 0.090 118.860 118.700 0.117 0.000 2.361 52 N HA 0.274 5.014 4.740 0.000 0.000 0.253 52 N C -1.181 174.302 175.510 -0.046 0.000 1.413 52 N CA 0.148 53.231 53.050 0.055 0.000 0.821 52 N CB 0.358 38.868 38.487 0.039 0.000 1.380 52 N HN 0.355 nan 8.380 nan 0.000 0.493 53 S N 1.060 116.648 115.700 -0.187 0.000 2.594 53 S HA 0.313 4.783 4.470 0.000 0.000 0.322 53 S C -0.061 174.299 174.600 -0.400 0.000 1.085 53 S CA -0.882 57.115 58.200 -0.339 0.000 1.116 53 S CB 1.369 64.267 63.200 -0.504 0.000 0.979 53 S HN 0.292 nan 8.310 nan 0.000 0.465 54 L N 3.804 124.933 121.223 -0.156 0.000 2.706 54 L HA -0.027 4.313 4.340 0.000 0.000 0.282 54 L C 0.808 177.653 176.870 -0.042 0.000 1.219 54 L CA 0.923 55.730 54.840 -0.056 0.000 0.935 54 L CB 0.238 42.301 42.059 0.007 0.000 1.204 54 L HN 0.759 nan 8.230 nan 0.000 0.491 55 Q N 2.376 122.193 119.800 0.028 0.000 2.535 55 Q HA 0.029 4.369 4.340 0.000 0.000 0.228 55 Q C 0.895 176.955 176.000 0.101 0.000 1.062 55 Q CA 0.188 56.077 55.803 0.142 0.000 0.967 55 Q CB 0.841 29.676 28.738 0.162 0.000 1.273 55 Q HN 0.649 nan 8.270 nan 0.000 0.554 56 T N -0.016 114.609 114.554 0.118 0.000 3.570 56 T HA 0.132 4.482 4.350 0.000 0.000 0.258 56 T C 0.875 175.613 174.700 0.063 0.000 1.178 56 T CA 0.673 62.824 62.100 0.084 0.000 1.002 56 T CB -0.231 68.686 68.868 0.081 0.000 0.993 56 T HN 0.698 nan 8.240 nan 0.000 0.567 57 G N 0.249 109.084 108.800 0.059 0.000 2.937 57 G HA2 0.209 4.169 3.960 0.000 0.000 0.162 57 G HA3 0.209 4.169 3.960 0.000 0.000 0.162 57 G C 0.124 175.054 174.900 0.049 0.000 1.352 57 G CA -0.539 44.590 45.100 0.049 0.000 0.843 57 G HN 0.394 nan 8.290 nan 0.000 0.965 58 I N 3.541 124.135 120.570 0.040 0.000 2.648 58 I HA 0.219 4.389 4.170 0.000 0.000 0.284 58 I C -1.633 174.559 176.117 0.125 0.000 1.153 58 I CA -2.229 59.088 61.300 0.028 0.000 1.426 58 I CB 0.225 38.194 38.000 -0.053 0.000 1.381 58 I HN 0.010 nan 8.210 nan 0.000 0.571 59 P HA 0.055 nan 4.420 nan 0.000 0.271 59 P C 0.543 177.987 177.300 0.240 0.000 1.244 59 P CA -0.210 63.019 63.100 0.216 0.000 0.793 59 P CB 0.361 32.201 31.700 0.234 0.000 0.984 60 S N -0.041 115.727 115.700 0.114 0.000 2.607 60 S HA -0.040 4.430 4.470 0.000 0.000 0.224 60 S C 1.281 175.867 174.600 -0.023 0.000 0.969 60 S CA -0.031 58.202 58.200 0.056 0.000 0.927 60 S CB -0.694 62.518 63.200 0.020 0.000 0.772 60 S HN 0.450 nan 8.310 nan 0.000 0.533 61 R N 0.023 120.459 120.500 -0.106 0.000 2.323 61 R HA 0.214 4.554 4.340 0.000 0.000 0.198 61 R C -0.648 175.347 176.300 -0.508 0.000 0.988 61 R CA 0.183 56.106 56.100 -0.295 0.000 1.041 61 R CB -0.429 29.649 30.300 -0.371 0.000 0.926 61 R HN 0.365 nan 8.270 nan 0.000 0.476 62 F N 1.491 121.405 119.950 -0.061 0.000 2.385 62 F HA 0.287 4.814 4.527 0.000 0.000 0.336 62 F C 0.464 176.209 175.800 -0.092 0.000 1.100 62 F CA -0.342 57.606 58.000 -0.086 0.000 1.116 62 F CB 1.679 40.655 39.000 -0.039 0.000 1.166 62 F HN -0.079 nan 8.300 nan 0.000 0.511 63 S N 0.558 116.257 115.700 -0.002 0.000 2.548 63 S HA 0.728 5.198 4.470 0.000 0.000 0.278 63 S C -0.712 173.844 174.600 -0.073 0.000 1.150 63 S CA -1.064 57.114 58.200 -0.037 0.000 0.907 63 S CB 1.143 64.295 63.200 -0.079 0.000 1.108 63 S HN 0.925 nan 8.310 nan 0.000 0.459 64 G N 0.792 109.585 108.800 -0.011 0.000 2.454 64 G HA2 0.815 4.775 3.960 0.000 0.000 0.329 64 G HA3 0.815 4.775 3.960 0.000 0.000 0.329 64 G C -0.734 174.198 174.900 0.053 0.000 1.177 64 G CA -0.798 44.329 45.100 0.046 0.000 0.951 64 G HN 1.455 nan 8.290 nan 0.000 0.485 65 S N -1.364 114.394 115.700 0.097 0.000 2.567 65 S HA 0.927 5.397 4.470 0.000 0.000 0.270 65 S C -0.315 174.293 174.600 0.014 0.000 1.152 65 S CA -0.279 57.940 58.200 0.033 0.000 0.835 65 S CB 1.677 64.862 63.200 -0.024 0.000 1.115 65 S HN 2.295 nan 8.310 nan 0.000 0.459 66 G N 0.107 108.818 108.800 -0.149 0.000 2.336 66 G HA2 0.562 4.522 3.960 0.000 0.000 0.300 66 G HA3 0.562 4.522 3.960 0.000 0.000 0.300 66 G C -1.229 173.331 174.900 -0.566 0.000 1.375 66 G CA -0.025 44.762 45.100 -0.521 0.000 0.885 66 G HN 2.025 nan 8.290 nan 0.000 0.599 67 S N -1.186 114.023 115.700 -0.818 0.000 2.535 67 S HA 0.717 5.187 4.470 0.000 0.000 0.272 67 S C 0.438 174.799 174.600 -0.399 0.000 1.149 67 S CA 0.535 58.481 58.200 -0.423 0.000 0.888 67 S CB 1.341 64.398 63.200 -0.239 0.000 1.110 67 S HN 2.567 nan 8.310 nan 0.000 0.463 68 G N 1.833 110.587 108.800 -0.077 0.000 2.909 68 G HA2 0.206 4.166 3.960 0.000 0.000 0.290 68 G HA3 0.206 4.166 3.960 0.000 0.000 0.290 68 G C 0.759 175.724 174.900 0.109 0.000 0.323 68 G CA 1.116 46.273 45.100 0.094 0.000 1.187 68 G HN 2.048 nan 8.290 nan 0.000 0.193 69 T N 1.337 116.077 114.554 0.309 0.000 13.570 69 T HA -0.244 4.106 4.350 0.000 0.000 0.417 69 T C 0.479 175.347 174.700 0.280 0.000 1.455 69 T CA 1.924 64.154 62.100 0.216 0.000 2.372 69 T CB -1.556 67.356 68.868 0.073 0.000 2.770 69 T HN 0.809 nan 8.240 nan 0.000 0.499 70 D N 1.203 121.643 120.400 0.067 0.000 2.349 70 D HA 0.642 5.282 4.640 0.000 0.000 0.232 70 D C -0.608 175.570 176.300 -0.204 0.000 1.071 70 D CA -0.103 53.927 54.000 0.051 0.000 0.832 70 D CB 0.667 41.461 40.800 -0.010 0.000 1.086 70 D HN 0.401 nan 8.370 nan 0.000 0.504 71 Y N -0.107 120.258 120.300 0.109 0.000 2.659 71 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 71 Y C 0.604 176.676 175.900 0.286 0.000 1.064 71 Y CA -1.041 57.172 58.100 0.190 0.000 1.141 71 Y CB 2.116 40.711 38.460 0.226 0.000 1.316 71 Y HN 0.182 nan 8.280 nan 0.000 0.509 72 T N 0.643 115.462 114.554 0.442 0.000 3.159 72 T HA 0.524 4.874 4.350 0.000 0.000 0.343 72 T C -2.403 172.164 174.700 -0.220 0.000 1.364 72 T CA -0.599 61.601 62.100 0.167 0.000 1.102 72 T CB 0.933 69.818 68.868 0.029 0.000 1.263 72 T HN 0.639 nan 8.240 nan 0.000 0.477 73 L N 4.281 125.011 121.223 -0.822 0.000 2.313 73 L HA 0.872 5.212 4.340 0.000 0.000 0.283 73 L C -0.204 176.313 176.870 -0.589 0.000 1.013 73 L CA 0.079 54.286 54.840 -1.054 0.000 0.816 73 L CB 1.940 42.846 42.059 -1.922 0.000 1.236 73 L HN 0.930 nan 8.230 nan 0.000 0.419 74 T N 5.084 119.399 114.554 -0.398 0.000 2.840 74 T HA 0.572 4.922 4.350 0.000 0.000 0.287 74 T C -0.381 174.115 174.700 -0.339 0.000 0.991 74 T CA -0.466 61.448 62.100 -0.310 0.000 0.964 74 T CB 0.503 69.241 68.868 -0.218 0.000 0.954 74 T HN 0.505 nan 8.240 nan 0.000 0.438 75 I N 5.202 125.546 120.570 -0.376 0.000 2.313 75 I HA 0.209 4.379 4.170 0.000 0.000 0.286 75 I C 1.018 176.938 176.117 -0.329 0.000 1.091 75 I CA -0.759 60.251 61.300 -0.483 0.000 1.216 75 I CB 0.886 38.569 38.000 -0.528 0.000 1.434 75 I HN 0.799 nan 8.210 nan 0.000 0.487 76 S N 3.377 118.907 115.700 -0.284 0.000 4.051 76 S HA 0.181 4.651 4.470 0.000 0.000 0.215 76 S C 0.472 174.968 174.600 -0.173 0.000 1.289 76 S CA -0.268 57.818 58.200 -0.191 0.000 0.907 76 S CB -0.050 63.056 63.200 -0.156 0.000 1.603 76 S HN 0.715 nan 8.310 nan 0.000 0.453 77 S N 1.806 117.408 115.700 -0.163 0.000 4.552 77 S HA -0.080 4.390 4.470 0.000 0.000 0.115 77 S C -0.241 174.283 174.600 -0.127 0.000 0.860 77 S CA -0.684 57.441 58.200 -0.125 0.000 0.900 77 S CB -1.360 61.775 63.200 -0.109 0.000 0.401 77 S HN 0.796 nan 8.310 nan 0.000 0.783 78 L N 2.930 124.085 121.223 -0.114 0.000 2.640 78 L HA 0.065 4.405 4.340 0.000 0.000 0.280 78 L C 0.665 177.504 176.870 -0.051 0.000 1.229 78 L CA 0.974 55.763 54.840 -0.085 0.000 0.919 78 L CB 0.406 42.431 42.059 -0.057 0.000 1.168 78 L HN 0.590 nan 8.230 nan 0.000 0.496 79 Q N 6.067 125.852 119.800 -0.026 0.000 2.252 79 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 79 Q C -1.712 174.297 176.000 0.015 0.000 1.020 79 Q CA -1.777 54.025 55.803 -0.002 0.000 0.913 79 Q CB 1.157 29.908 28.738 0.021 0.000 1.286 79 Q HN 0.380 nan 8.270 nan 0.000 0.480 80 P HA -0.012 nan 4.420 nan 0.000 0.235 80 P C -0.151 177.164 177.300 0.025 0.000 1.177 80 P CA 0.740 63.846 63.100 0.010 0.000 0.785 80 P CB 0.426 32.123 31.700 -0.005 0.000 0.885 81 E N 0.095 120.321 120.200 0.042 0.000 2.597 81 E HA 0.213 4.563 4.350 0.000 0.000 0.235 81 E C -0.538 176.124 176.600 0.103 0.000 1.155 81 E CA -0.124 56.308 56.400 0.055 0.000 1.199 81 E CB -0.052 29.677 29.700 0.049 0.000 1.409 81 E HN 0.031 nan 8.360 nan 0.000 0.453 82 D N 0.191 120.665 120.400 0.123 0.000 2.490 82 D HA 0.056 4.696 4.640 0.000 0.000 0.246 82 D C 0.169 176.605 176.300 0.226 0.000 1.196 82 D CA 0.007 54.144 54.000 0.227 0.000 0.812 82 D CB 1.242 42.175 40.800 0.221 0.000 1.191 82 D HN 0.141 nan 8.370 nan 0.000 0.531 83 V N 1.299 121.287 119.914 0.123 0.000 2.557 83 V HA 0.516 4.636 4.120 0.000 0.000 0.301 83 V C 0.706 176.833 176.094 0.055 0.000 1.026 83 V CA 0.127 62.482 62.300 0.093 0.000 1.137 83 V CB 0.137 31.980 31.823 0.033 0.000 0.917 83 V HN 0.251 nan 8.190 nan 0.000 0.484 84 A N 3.938 126.777 122.820 0.032 0.000 2.428 84 A HA 0.761 5.081 4.320 0.000 0.000 0.304 84 A C -0.503 176.967 177.584 -0.190 0.000 1.085 84 A CA -0.495 51.455 52.037 -0.145 0.000 0.605 84 A CB 1.008 19.785 19.000 -0.370 0.000 1.393 84 A HN 0.652 nan 8.150 nan 0.000 0.541 85 T N 0.972 115.330 114.554 -0.327 0.000 2.840 85 T HA 0.623 4.973 4.350 0.000 0.000 0.287 85 T C -1.688 172.685 174.700 -0.545 0.000 0.991 85 T CA 0.150 62.047 62.100 -0.339 0.000 0.964 85 T CB 0.382 69.071 68.868 -0.297 0.000 0.954 85 T HN 0.369 nan 8.240 nan 0.000 0.438 86 Y N 2.362 122.541 120.300 -0.202 0.000 2.330 86 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 86 Y C -0.235 175.632 175.900 -0.056 0.000 1.036 86 Y CA -1.151 56.959 58.100 0.018 0.000 1.125 86 Y CB 0.817 39.406 38.460 0.215 0.000 1.194 86 Y HN 0.550 nan 8.280 nan 0.000 0.469 87 F N 1.956 122.178 119.950 0.453 0.000 2.522 87 F HA 0.589 5.116 4.527 0.000 0.000 0.324 87 F C -0.165 175.813 175.800 0.296 0.000 1.077 87 F CA -1.147 57.080 58.000 0.377 0.000 0.944 87 F CB 1.304 40.529 39.000 0.374 0.000 1.175 87 F HN 0.500 nan 8.300 nan 0.000 0.468 88 c N 1.545 120.254 118.600 0.182 0.000 2.355 88 c HA 0.721 5.291 4.570 0.000 0.000 0.332 88 c C -0.819 173.224 174.090 -0.078 0.000 1.255 88 c CA -1.177 54.911 56.329 -0.402 0.000 1.792 88 c CB 0.055 41.940 42.510 -1.042 0.000 2.300 88 c HN 0.803 nan 8.230 nan 0.000 0.515 89 Y N 2.983 123.133 120.300 -0.249 0.000 2.364 89 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 89 Y C -0.414 175.357 175.900 -0.214 0.000 0.975 89 Y CA -0.532 57.371 58.100 -0.328 0.000 1.089 89 Y CB 1.185 39.506 38.460 -0.232 0.000 1.192 89 Y HN 0.882 nan 8.280 nan 0.000 0.454 90 Q N 6.718 126.091 119.800 -0.711 0.000 2.333 90 Q HA 0.208 4.548 4.340 0.000 0.000 0.268 90 Q C -1.769 173.765 176.000 -0.777 0.000 1.007 90 Q CA -0.716 54.698 55.803 -0.648 0.000 0.810 90 Q CB 0.999 29.453 28.738 -0.474 0.000 1.264 90 Q HN 1.003 nan 8.270 nan 0.000 0.452 91 Y N 2.656 122.455 120.300 -0.834 0.000 2.706 91 Y HA 0.374 4.924 4.550 0.000 0.000 0.255 91 Y C 0.961 176.511 175.900 -0.583 0.000 1.163 91 Y CA -0.536 57.043 58.100 -0.868 0.000 1.174 91 Y CB 0.020 38.031 38.460 -0.748 0.000 1.200 91 Y HN 0.605 nan 8.280 nan 0.000 0.544 92 N N 1.318 119.704 118.700 -0.524 0.000 2.148 92 N HA -0.171 4.569 4.740 0.000 0.000 0.186 92 N C 0.963 176.332 175.510 -0.236 0.000 1.031 92 N CA 1.399 54.310 53.050 -0.231 0.000 0.848 92 N CB -0.010 38.411 38.487 -0.109 0.000 1.005 92 N HN 0.612 nan 8.380 nan 0.000 0.427 93 N N -1.031 117.513 118.700 -0.261 0.000 2.255 93 N HA 0.112 4.852 4.740 0.000 0.000 0.192 93 N C 0.513 175.856 175.510 -0.278 0.000 1.049 93 N CA 0.773 53.702 53.050 -0.201 0.000 0.886 93 N CB 0.347 38.756 38.487 -0.129 0.000 1.064 93 N HN 0.205 nan 8.380 nan 0.000 0.457 97 T N 1.782 116.258 114.554 -0.129 0.000 2.923 97 T HA 0.730 5.080 4.350 0.000 0.000 0.311 97 T C -0.722 173.863 174.700 -0.192 0.000 1.183 97 T CA -0.796 61.276 62.100 -0.047 0.000 1.020 97 T CB 1.817 70.651 68.868 -0.055 0.000 1.165 97 T HN 0.168 nan 8.240 nan 0.000 0.482 98 F N 0.490 120.526 119.950 0.143 0.000 2.450 98 F HA 0.809 5.336 4.527 0.000 0.000 0.361 98 F C 1.222 177.096 175.800 0.122 0.000 1.092 98 F CA -0.504 57.585 58.000 0.148 0.000 1.105 98 F CB 0.943 39.976 39.000 0.055 0.000 1.458 98 F HN 0.796 nan 8.300 nan 0.000 0.496 99 G N -0.977 108.076 108.800 0.422 0.000 2.481 99 G HA2 0.509 4.469 3.960 0.000 0.000 0.315 99 G HA3 0.509 4.469 3.960 0.000 0.000 0.315 99 G C 0.188 175.355 174.900 0.445 0.000 1.231 99 G CA -0.293 45.005 45.100 0.329 0.000 0.968 99 G HN 0.829 nan 8.290 nan 0.000 0.482 100 A N 0.111 123.114 122.820 0.304 0.000 1.958 100 A HA 0.395 4.715 4.320 0.000 0.000 0.221 100 A C 1.740 179.560 177.584 0.392 0.000 1.178 100 A CA 2.344 54.557 52.037 0.292 0.000 0.642 100 A CB -0.916 18.196 19.000 0.188 0.000 0.816 100 A HN 2.729 nan 8.150 nan 0.000 0.453 101 G N -4.062 104.917 108.800 0.298 0.000 2.612 101 G HA2 0.244 4.204 3.960 0.000 0.000 0.686 101 G HA3 0.244 4.204 3.960 0.000 0.000 0.686 101 G C -0.493 174.392 174.900 -0.025 0.000 1.274 101 G CA -0.327 44.723 45.100 -0.084 0.000 0.849 101 G HN 0.873 nan 8.290 nan 0.000 0.595 102 T N 1.278 115.797 114.554 -0.057 0.000 2.985 102 T HA 0.459 4.809 4.350 0.000 0.000 0.315 102 T C 0.341 175.079 174.700 0.063 0.000 1.001 102 T CA -0.552 61.586 62.100 0.064 0.000 1.016 102 T CB 1.456 70.413 68.868 0.149 0.000 0.993 102 T HN 0.756 nan 8.240 nan 0.000 0.454 103 K N 2.729 123.156 120.400 0.044 0.000 2.286 103 K HA 0.498 4.818 4.320 0.000 0.000 0.256 103 K C -0.822 175.846 176.600 0.113 0.000 0.999 103 K CA -0.432 55.890 56.287 0.059 0.000 0.908 103 K CB 0.437 32.972 32.500 0.057 0.000 0.981 103 K HN 0.474 nan 8.250 nan 0.000 0.500 104 L N 2.653 123.954 121.223 0.130 0.000 2.611 104 L HA 0.225 4.565 4.340 0.000 0.000 0.263 104 L C -1.048 175.899 176.870 0.128 0.000 0.969 104 L CA -0.074 54.853 54.840 0.146 0.000 0.894 104 L CB 1.307 43.508 42.059 0.236 0.000 1.229 104 L HN 0.788 nan 8.230 nan 0.000 0.416 105 E N 2.892 123.164 120.200 0.120 0.000 2.819 105 E HA 0.661 5.011 4.350 0.000 0.000 0.241 105 E C -1.067 175.610 176.600 0.127 0.000 0.987 105 E CA -1.164 55.320 56.400 0.140 0.000 1.024 105 E CB 1.260 31.080 29.700 0.200 0.000 1.448 105 E HN 0.278 nan 8.360 nan 0.000 0.484 106 K N -1.112 119.257 120.400 -0.052 0.000 2.466 106 K HA 0.475 4.795 4.320 0.000 0.000 0.260 106 K C -0.108 176.208 176.600 -0.473 0.000 1.011 106 K CA -0.568 55.574 56.287 -0.241 0.000 0.871 106 K CB 2.105 34.559 32.500 -0.077 0.000 1.404 106 K HN 0.701 nan 8.250 nan 0.000 0.450 107 R N -1.445 118.637 120.500 -0.697 0.000 1.795 107 R HA -0.046 4.294 4.340 0.000 0.000 0.028 107 R C -1.019 175.114 176.300 -0.277 0.000 0.822 107 R CA 0.231 56.058 56.100 -0.455 0.000 3.500 107 R CB -0.749 29.328 30.300 -0.372 0.000 0.762 107 R HN 0.782 nan 8.270 nan 0.000 0.576 108 T N 0.891 115.294 114.554 -0.251 0.000 0.546 108 T HA 0.200 4.550 4.350 0.000 0.000 0.773 108 T C -0.382 174.426 174.700 0.181 0.000 0.992 108 T CA 1.099 63.335 62.100 0.226 0.000 4.073 108 T CB -1.082 67.927 68.868 0.234 0.000 2.301 108 T HN 2.013 nan 8.240 nan 0.000 0.397 109 A N 4.889 127.886 122.820 0.295 0.000 2.630 109 A HA 0.640 4.960 4.320 0.000 0.000 0.310 109 A C -3.132 174.707 177.584 0.424 0.000 0.858 109 A CA -0.260 51.940 52.037 0.271 0.000 0.598 109 A CB -0.076 19.024 19.000 0.166 0.000 1.341 109 A HN 0.907 nan 8.150 nan 0.000 0.407 110 P HA 0.862 nan 4.420 nan 0.000 0.308 110 P C -0.397 177.008 177.300 0.174 0.000 1.329 110 P CA 0.527 63.807 63.100 0.300 0.000 0.825 110 P CB 1.154 32.959 31.700 0.175 0.000 2.072 111 T N -1.947 112.660 114.554 0.088 0.000 3.067 111 T HA 0.207 4.557 4.350 0.000 0.000 0.423 111 T C -1.149 173.555 174.700 0.006 0.000 1.445 111 T CA -0.558 61.572 62.100 0.050 0.000 0.989 111 T CB -0.804 68.107 68.868 0.072 0.000 1.608 111 T HN 0.203 nan 8.240 nan 0.000 0.442 112 V N 1.966 121.865 119.914 -0.025 0.000 3.160 112 V HA 1.037 5.157 4.120 0.000 0.000 0.310 112 V C -0.556 175.481 176.094 -0.094 0.000 1.181 112 V CA -0.870 61.391 62.300 -0.066 0.000 1.047 112 V CB 2.454 34.214 31.823 -0.104 0.000 1.068 112 V HN 1.413 nan 8.190 nan 0.000 0.441 113 S N 1.039 116.643 115.700 -0.160 0.000 2.583 113 S HA 0.588 5.058 4.470 0.000 0.000 0.294 113 S C -1.359 172.963 174.600 -0.465 0.000 1.121 113 S CA -0.558 57.466 58.200 -0.293 0.000 0.910 113 S CB 0.993 63.999 63.200 -0.324 0.000 1.102 113 S HN 0.700 nan 8.310 nan 0.000 0.451 114 I N 2.503 122.825 120.570 -0.413 0.000 2.577 114 I HA 0.659 4.829 4.170 0.000 0.000 0.305 114 I C -1.457 174.414 176.117 -0.411 0.000 0.986 114 I CA -1.205 59.950 61.300 -0.242 0.000 1.189 114 I CB 1.363 39.423 38.000 0.100 0.000 1.355 114 I HN 0.799 nan 8.210 nan 0.000 0.476 115 F N 5.841 125.896 119.950 0.177 0.000 2.585 115 F HA 0.415 4.942 4.527 0.000 0.000 0.319 115 F C -2.406 173.382 175.800 -0.021 0.000 1.165 115 F CA -1.947 56.072 58.000 0.031 0.000 0.949 115 F CB 1.476 40.484 39.000 0.013 0.000 1.218 115 F HN 0.232 nan 8.300 nan 0.000 0.453 116 P HA 0.309 nan 4.420 nan 0.000 0.277 116 P C -2.624 174.532 177.300 -0.240 0.000 1.271 116 P CA -1.490 61.399 63.100 -0.351 0.000 0.795 116 P CB 0.079 31.171 31.700 -1.013 0.000 1.101 117 P HA 0.082 nan 4.420 nan 0.000 0.269 117 P C -0.487 176.680 177.300 -0.221 0.000 1.215 117 P CA 0.151 63.046 63.100 -0.341 0.000 0.780 117 P CB 0.068 31.424 31.700 -0.573 0.000 0.898 118 S N -0.107 115.497 115.700 -0.160 0.000 2.580 118 S HA 0.091 4.561 4.470 0.000 0.000 0.274 118 S C 1.634 176.182 174.600 -0.087 0.000 1.329 118 S CA -0.042 58.091 58.200 -0.112 0.000 1.036 118 S CB 0.259 63.402 63.200 -0.095 0.000 0.919 118 S HN 0.690 nan 8.310 nan 0.000 0.515 119 T N -0.163 114.355 114.554 -0.061 0.000 2.802 119 T HA -0.215 4.135 4.350 0.000 0.000 0.269 119 T C 1.250 175.928 174.700 -0.037 0.000 1.062 119 T CA 1.648 63.727 62.100 -0.035 0.000 1.133 119 T CB -0.483 68.373 68.868 -0.021 0.000 0.852 119 T HN 0.693 nan 8.240 nan 0.000 0.485 120 E N 1.539 121.711 120.200 -0.048 0.000 2.021 120 E HA -0.084 4.266 4.350 0.000 0.000 0.191 120 E C 2.295 178.863 176.600 -0.055 0.000 0.971 120 E CA 1.195 57.569 56.400 -0.044 0.000 0.825 120 E CB -1.279 28.394 29.700 -0.045 0.000 0.788 120 E HN 0.619 nan 8.360 nan 0.000 0.460 121 Q N 1.016 120.772 119.800 -0.072 0.000 2.294 121 Q HA -0.213 4.127 4.340 0.000 0.000 0.215 121 Q C 1.909 177.852 176.000 -0.095 0.000 1.000 121 Q CA 1.418 57.168 55.803 -0.088 0.000 0.916 121 Q CB -0.353 28.317 28.738 -0.114 0.000 0.932 121 Q HN 0.288 nan 8.270 nan 0.000 0.420 122 L N -0.078 121.089 121.223 -0.092 0.000 2.022 122 L HA 0.159 4.499 4.340 0.000 0.000 0.204 122 L C 2.074 178.928 176.870 -0.027 0.000 1.076 122 L CA 1.996 56.792 54.840 -0.073 0.000 0.749 122 L CB -1.797 40.233 42.059 -0.047 0.000 0.903 122 L HN 0.396 nan 8.230 nan 0.000 0.439 123 A N -0.824 121.985 122.820 -0.017 0.000 2.340 123 A HA -0.175 4.145 4.320 0.000 0.000 0.213 123 A C 1.420 178.999 177.584 -0.009 0.000 1.227 123 A CA 1.690 53.724 52.037 -0.006 0.000 0.707 123 A CB -1.250 17.745 19.000 -0.008 0.000 0.768 123 A HN 0.660 nan 8.150 nan 0.000 0.508 124 T N -5.529 109.015 114.554 -0.016 0.000 3.266 124 T HA 0.462 4.812 4.350 0.000 0.000 0.278 124 T C 1.228 175.920 174.700 -0.012 0.000 1.010 124 T CA 0.766 62.856 62.100 -0.017 0.000 0.909 124 T CB 0.043 68.895 68.868 -0.027 0.000 1.122 124 T HN 1.618 nan 8.240 nan 0.000 0.536 125 G N 0.397 109.196 108.800 -0.001 0.000 2.196 125 G HA2 -0.108 3.852 3.960 0.000 0.000 0.268 125 G HA3 -0.108 3.852 3.960 0.000 0.000 0.268 125 G C 0.420 175.320 174.900 0.001 0.000 0.975 125 G CA -0.099 45.005 45.100 0.007 0.000 0.648 125 G HN 1.171 nan 8.290 nan 0.000 0.538 126 G N -0.996 107.791 108.800 -0.022 0.000 2.420 126 G HA2 0.853 4.813 3.960 0.000 0.000 0.331 126 G HA3 0.853 4.813 3.960 0.000 0.000 0.331 126 G C -0.433 174.410 174.900 -0.095 0.000 1.168 126 G CA -0.020 45.051 45.100 -0.049 0.000 0.936 126 G HN 1.651 nan 8.290 nan 0.000 0.479 127 A N 0.953 123.682 122.820 -0.152 0.000 2.547 127 A HA 0.672 4.992 4.320 0.000 0.000 0.279 127 A C -0.454 176.923 177.584 -0.345 0.000 1.088 127 A CA -0.464 51.358 52.037 -0.360 0.000 0.796 127 A CB 1.194 19.887 19.000 -0.510 0.000 1.308 127 A HN 0.704 nan 8.150 nan 0.000 0.415 128 S N 1.466 116.983 115.700 -0.305 0.000 2.566 128 S HA 0.516 4.986 4.470 0.000 0.000 0.324 128 S C 0.003 174.481 174.600 -0.202 0.000 1.081 128 S CA -0.418 57.645 58.200 -0.229 0.000 1.105 128 S CB 1.097 64.208 63.200 -0.148 0.000 0.981 128 S HN 0.640 nan 8.310 nan 0.000 0.464 129 V N 4.149 123.933 119.914 -0.216 0.000 2.686 129 V HA 0.637 4.757 4.120 0.000 0.000 0.295 129 V C 0.269 176.377 176.094 0.024 0.000 1.057 129 V CA -0.603 61.672 62.300 -0.041 0.000 1.012 129 V CB 1.369 33.201 31.823 0.014 0.000 1.006 129 V HN 0.670 nan 8.190 nan 0.000 0.477 130 V N 1.743 121.864 119.914 0.344 0.000 2.876 130 V HA 0.747 4.867 4.120 0.000 0.000 0.312 130 V C -0.828 175.633 176.094 0.613 0.000 1.085 130 V CA -0.701 61.901 62.300 0.504 0.000 0.945 130 V CB 1.640 33.676 31.823 0.355 0.000 1.017 130 V HN 0.992 nan 8.190 nan 0.000 0.428 131 c N 6.137 125.055 118.600 0.531 0.000 2.346 131 c HA 0.733 5.303 4.570 0.000 0.000 0.326 131 c C -0.514 173.642 174.090 0.110 0.000 1.224 131 c CA -0.479 55.920 56.329 0.118 0.000 1.408 131 c CB -0.405 41.904 42.510 -0.336 0.000 2.089 131 c HN 0.989 nan 8.230 nan 0.000 0.456 132 L N 6.092 127.358 121.223 0.072 0.000 2.325 132 L HA 0.640 4.980 4.340 0.000 0.000 0.278 132 L C -0.402 176.489 176.870 0.036 0.000 1.023 132 L CA -0.450 54.459 54.840 0.114 0.000 0.811 132 L CB 1.754 43.952 42.059 0.232 0.000 1.249 132 L HN 0.613 nan 8.230 nan 0.000 0.431 133 M N 3.394 123.032 119.600 0.063 0.000 2.053 133 M HA 0.360 4.840 4.480 0.000 0.000 0.297 133 M C -1.053 175.361 176.300 0.190 0.000 0.921 133 M CA -0.354 54.973 55.300 0.045 0.000 0.918 133 M CB 1.538 34.075 32.600 -0.104 0.000 1.499 133 M HN 0.340 nan 8.290 nan 0.000 0.422 134 N N 2.686 121.485 118.700 0.166 0.000 2.400 134 N HA 0.416 5.156 4.740 0.000 0.000 0.288 134 N C -0.874 174.755 175.510 0.199 0.000 1.024 134 N CA -0.494 52.666 53.050 0.183 0.000 0.894 134 N CB 1.053 39.616 38.487 0.127 0.000 1.173 134 N HN 0.689 nan 8.380 nan 0.000 0.487 135 N N 0.374 119.177 118.700 0.172 0.000 2.648 135 N HA -0.219 4.521 4.740 0.000 0.000 0.265 135 N C -1.257 174.395 175.510 0.235 0.000 1.100 135 N CA 0.283 53.411 53.050 0.130 0.000 0.715 135 N CB -1.422 37.124 38.487 0.100 0.000 0.881 135 N HN 0.519 nan 8.380 nan 0.000 0.548 136 F N -0.611 119.436 119.950 0.162 0.000 2.579 136 F HA 0.851 5.378 4.527 0.000 0.000 0.324 136 F C -0.610 175.414 175.800 0.373 0.000 1.058 136 F CA -1.292 56.833 58.000 0.208 0.000 0.944 136 F CB 1.446 40.446 39.000 -0.000 0.000 1.245 136 F HN 0.083 nan 8.300 nan 0.000 0.477 137 Y N 2.005 122.638 120.300 0.555 0.000 2.521 137 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 137 Y C -2.997 173.174 175.900 0.451 0.000 1.151 137 Y CA -2.273 56.062 58.100 0.392 0.000 1.054 137 Y CB 2.414 41.003 38.460 0.216 0.000 1.338 137 Y HN 0.493 nan 8.280 nan 0.000 0.453 138 P HA 0.104 nan 4.420 nan 0.000 0.271 138 P C -0.062 177.070 177.300 -0.281 0.000 1.244 138 P CA -0.007 62.593 63.100 -0.832 0.000 0.793 138 P CB 0.661 32.124 31.700 -0.396 0.000 0.984 139 R N 0.427 120.447 120.500 -0.800 0.000 2.261 139 R HA -0.143 4.197 4.340 0.000 0.000 0.236 139 R C 0.201 176.446 176.300 -0.092 0.000 1.141 139 R CA 1.484 57.040 56.100 -0.907 0.000 1.001 139 R CB -1.145 28.309 30.300 -1.409 0.000 0.866 139 R HN 0.262 nan 8.270 nan 0.000 0.468 140 D N 0.497 120.916 120.400 0.032 0.000 2.325 140 D HA 0.212 4.852 4.640 0.000 0.000 0.251 140 D C -0.489 175.868 176.300 0.096 0.000 1.196 140 D CA -0.397 53.655 54.000 0.086 0.000 0.866 140 D CB 0.572 41.392 40.800 0.033 0.000 1.101 140 D HN 0.232 nan 8.370 nan 0.000 0.476 141 I N 0.271 120.784 120.570 -0.095 0.000 3.322 141 I HA 0.680 4.850 4.170 0.000 0.000 0.313 141 I C -0.214 175.798 176.117 -0.174 0.000 1.129 141 I CA -1.468 59.614 61.300 -0.363 0.000 0.963 141 I CB 1.176 38.697 38.000 -0.798 0.000 1.273 141 I HN 0.124 nan 8.210 nan 0.000 0.473 142 S N -0.069 115.517 115.700 -0.190 0.000 2.537 142 S HA 0.896 5.366 4.470 0.000 0.000 0.270 142 S C -1.217 173.288 174.600 -0.158 0.000 1.142 142 S CA -0.521 57.607 58.200 -0.120 0.000 0.870 142 S CB 1.677 64.828 63.200 -0.081 0.000 1.112 142 S HN 0.609 nan 8.310 nan 0.000 0.466 143 V N 1.997 121.833 119.914 -0.130 0.000 2.914 143 V HA 0.715 4.835 4.120 0.000 0.000 0.314 143 V C -0.605 175.385 176.094 -0.173 0.000 1.084 143 V CA -0.907 61.276 62.300 -0.194 0.000 0.963 143 V CB 2.035 33.730 31.823 -0.213 0.000 1.025 143 V HN 0.756 nan 8.190 nan 0.000 0.432 144 K N 1.828 122.069 120.400 -0.264 0.000 2.640 144 K HA 0.347 4.667 4.320 0.000 0.000 0.245 144 K C -1.999 174.463 176.600 -0.230 0.000 0.962 144 K CA -0.329 55.854 56.287 -0.173 0.000 0.896 144 K CB 1.469 33.901 32.500 -0.114 0.000 1.147 144 K HN 0.819 nan 8.250 nan 0.000 0.445 145 W N 4.881 126.175 121.300 -0.010 0.000 2.367 145 W HA 0.270 4.930 4.660 0.000 0.000 0.329 145 W C 0.223 176.729 176.519 -0.020 0.000 1.066 145 W CA -0.553 56.794 57.345 0.002 0.000 1.435 145 W CB 0.799 30.276 29.460 0.028 0.000 1.296 145 W HN 0.107 nan 8.180 nan 0.000 0.401 146 K N 3.873 124.379 120.400 0.176 0.000 2.324 146 K HA 0.583 4.903 4.320 0.000 0.000 0.253 146 K C -0.809 175.776 176.600 -0.025 0.000 0.932 146 K CA -1.029 55.285 56.287 0.046 0.000 0.799 146 K CB 2.207 34.691 32.500 -0.025 0.000 1.154 146 K HN 0.166 nan 8.250 nan 0.000 0.425 147 I N 0.587 121.070 120.570 -0.145 0.000 2.982 147 I HA 0.098 4.268 4.170 0.000 0.000 0.312 147 I C -0.634 175.265 176.117 -0.363 0.000 1.041 147 I CA -0.986 60.079 61.300 -0.391 0.000 1.053 147 I CB 0.855 38.524 38.000 -0.551 0.000 1.248 147 I HN 0.564 nan 8.210 nan 0.000 0.471 148 D N 2.848 122.976 120.400 -0.453 0.000 8.216 148 D HA 0.007 4.647 4.640 0.000 0.000 0.154 148 D C 1.279 177.464 176.300 -0.192 0.000 1.349 148 D CA 1.211 55.036 54.000 -0.291 0.000 0.887 148 D CB -1.171 39.459 40.800 -0.282 0.000 1.719 148 D HN 1.023 nan 8.370 nan 0.000 0.984 149 G N 1.668 110.382 108.800 -0.143 0.000 3.246 149 G HA2 -0.495 3.465 3.960 0.000 0.000 0.227 149 G HA3 -0.495 3.465 3.960 0.000 0.000 0.227 149 G C 1.424 176.268 174.900 -0.094 0.000 1.291 149 G CA 1.391 46.432 45.100 -0.099 0.000 0.900 149 G HN 0.712 nan 8.290 nan 0.000 0.538 150 T N 0.941 115.425 114.554 -0.118 0.000 1.859 150 T HA -0.160 4.190 4.350 0.000 0.000 0.140 150 T C 1.002 175.668 174.700 -0.056 0.000 1.917 150 T CA 3.848 65.887 62.100 -0.102 0.000 0.962 150 T CB -0.539 68.226 68.868 -0.171 0.000 0.831 150 T HN 2.472 nan 8.240 nan 0.000 0.391 151 E N -0.126 120.048 120.200 -0.044 0.000 2.792 151 E HA -0.110 4.240 4.350 0.000 0.000 0.237 151 E C -1.101 175.523 176.600 0.040 0.000 1.201 151 E CA 0.076 56.483 56.400 0.011 0.000 0.806 151 E CB -1.470 28.231 29.700 0.003 0.000 1.161 151 E HN 0.253 nan 8.360 nan 0.000 0.432 152 R N 2.395 122.930 120.500 0.058 0.000 2.345 152 R HA 0.216 4.556 4.340 0.000 0.000 0.331 152 R C 0.886 177.246 176.300 0.100 0.000 1.067 152 R CA 0.200 56.337 56.100 0.061 0.000 0.962 152 R CB -0.154 30.175 30.300 0.050 0.000 0.987 152 R HN 0.611 nan 8.270 nan 0.000 0.451 153 R N 0.408 120.955 120.500 0.078 0.000 2.547 153 R HA 0.185 4.525 4.340 0.000 0.000 0.258 153 R C -0.566 175.776 176.300 0.071 0.000 1.115 153 R CA -0.267 55.888 56.100 0.091 0.000 1.152 153 R CB -0.053 30.286 30.300 0.065 0.000 1.221 153 R HN 0.417 nan 8.270 nan 0.000 0.539 154 D N -1.773 118.656 120.400 0.048 0.000 2.654 154 D HA 0.388 5.028 4.640 0.000 0.000 0.231 154 D C 0.109 176.403 176.300 -0.010 0.000 1.239 154 D CA -0.064 53.951 54.000 0.025 0.000 0.790 154 D CB 1.425 42.239 40.800 0.024 0.000 1.480 154 D HN 0.053 nan 8.370 nan 0.000 0.442 155 G N 0.295 109.083 108.800 -0.019 0.000 2.138 155 G HA2 0.023 3.983 3.960 0.000 0.000 0.193 155 G HA3 0.023 3.983 3.960 0.000 0.000 0.193 155 G C -0.477 174.370 174.900 -0.088 0.000 0.998 155 G CA -0.060 45.013 45.100 -0.045 0.000 0.668 155 G HN 1.098 nan 8.290 nan 0.000 0.516 156 V N 1.402 121.278 119.914 -0.063 0.000 2.656 156 V HA 0.891 5.011 4.120 0.000 0.000 0.307 156 V C -0.213 175.898 176.094 0.027 0.000 1.051 156 V CA -0.838 61.422 62.300 -0.067 0.000 0.893 156 V CB 1.719 33.482 31.823 -0.099 0.000 0.999 156 V HN 0.492 nan 8.190 nan 0.000 0.426 157 L N 4.717 125.966 121.223 0.043 0.000 2.303 157 L HA 0.891 5.231 4.340 0.000 0.000 0.256 157 L C -1.621 175.311 176.870 0.104 0.000 1.034 157 L CA -0.913 53.967 54.840 0.066 0.000 0.832 157 L CB 2.429 44.512 42.059 0.039 0.000 1.403 157 L HN 0.786 nan 8.230 nan 0.000 0.419 158 D N -0.944 119.515 120.400 0.099 0.000 2.648 158 D HA 0.574 5.214 4.640 0.000 0.000 0.244 158 D C -1.076 175.280 176.300 0.094 0.000 1.244 158 D CA -0.558 53.511 54.000 0.114 0.000 0.772 158 D CB 1.568 42.451 40.800 0.137 0.000 1.379 158 D HN 0.635 nan 8.370 nan 0.000 0.428 159 S N -1.021 114.739 115.700 0.100 0.000 2.745 159 S HA 0.766 5.236 4.470 0.000 0.000 0.306 159 S C -0.022 174.648 174.600 0.116 0.000 1.137 159 S CA -0.551 57.705 58.200 0.093 0.000 0.900 159 S CB 1.435 64.682 63.200 0.078 0.000 1.176 159 S HN 0.603 nan 8.310 nan 0.000 0.520 160 V N -0.705 119.278 119.914 0.115 0.000 3.431 160 V HA 0.334 4.454 4.120 0.000 0.000 0.255 160 V C 0.697 176.873 176.094 0.137 0.000 1.403 160 V CA 0.426 62.816 62.300 0.149 0.000 1.101 160 V CB -0.953 30.966 31.823 0.159 0.000 0.891 160 V HN 1.668 nan 8.190 nan 0.000 0.446 161 T N -0.599 114.013 114.554 0.095 0.000 0.541 161 T HA -0.161 4.189 4.350 0.000 0.000 0.774 161 T C -0.892 173.830 174.700 0.037 0.000 0.992 161 T CA 0.262 62.394 62.100 0.052 0.000 4.077 161 T CB -1.112 67.774 68.868 0.030 0.000 2.303 161 T HN 0.334 nan 8.240 nan 0.000 0.398 162 D N 1.045 121.430 120.400 -0.024 0.000 2.388 162 D HA 0.450 5.090 4.640 0.000 0.000 0.254 162 D C 0.596 176.741 176.300 -0.259 0.000 1.111 162 D CA -0.449 53.508 54.000 -0.072 0.000 0.993 162 D CB 0.670 41.447 40.800 -0.039 0.000 1.118 162 D HN 0.709 nan 8.370 nan 0.000 0.502 163 Q N 0.427 120.020 119.800 -0.344 0.000 2.361 163 Q HA 0.026 4.366 4.340 0.000 0.000 0.276 163 Q C -0.724 175.128 176.000 -0.246 0.000 1.022 163 Q CA 0.288 55.792 55.803 -0.499 0.000 0.898 163 Q CB 0.623 29.177 28.738 -0.307 0.000 1.246 163 Q HN 0.334 nan 8.270 nan 0.000 0.410 164 D N 0.296 120.563 120.400 -0.223 0.000 2.390 164 D HA -0.029 4.611 4.640 0.000 0.000 0.249 164 D C 0.900 177.160 176.300 -0.065 0.000 1.144 164 D CA 0.390 54.320 54.000 -0.117 0.000 0.880 164 D CB 0.903 41.645 40.800 -0.097 0.000 1.182 164 D HN 0.428 nan 8.370 nan 0.000 0.451 165 S N 2.686 118.361 115.700 -0.041 0.000 2.400 165 S HA -0.191 4.279 4.470 0.000 0.000 0.232 165 S C 1.459 176.050 174.600 -0.014 0.000 1.025 165 S CA 1.452 59.642 58.200 -0.017 0.000 0.993 165 S CB 0.099 63.294 63.200 -0.009 0.000 0.808 165 S HN 0.384 nan 8.310 nan 0.000 0.478 166 K N 0.877 121.264 120.400 -0.022 0.000 2.189 166 K HA 0.077 4.397 4.320 0.000 0.000 0.218 166 K C 0.131 176.717 176.600 -0.022 0.000 1.031 166 K CA 1.020 57.297 56.287 -0.016 0.000 0.962 166 K CB -0.048 32.446 32.500 -0.011 0.000 1.005 166 K HN 0.338 nan 8.250 nan 0.000 0.459 167 D N 0.299 120.684 120.400 -0.025 0.000 2.943 167 D HA 0.082 4.722 4.640 0.000 0.000 0.249 167 D C -0.813 175.464 176.300 -0.039 0.000 1.231 167 D CA -0.140 53.845 54.000 -0.025 0.000 0.979 167 D CB 0.213 41.008 40.800 -0.008 0.000 1.053 167 D HN 0.062 nan 8.370 nan 0.000 0.504 168 S N 0.099 115.767 115.700 -0.054 0.000 3.138 168 S HA -0.222 4.248 4.470 0.000 0.000 0.352 168 S C 0.780 175.355 174.600 -0.042 0.000 0.665 168 S CA 1.251 59.411 58.200 -0.066 0.000 1.267 168 S CB -1.649 61.520 63.200 -0.052 0.000 0.742 168 S HN 0.795 nan 8.310 nan 0.000 0.361 169 T N -1.790 112.722 114.554 -0.069 0.000 2.910 169 T HA 0.708 5.058 4.350 0.000 0.000 0.279 169 T C -0.159 174.341 174.700 -0.333 0.000 0.989 169 T CA -0.774 61.314 62.100 -0.019 0.000 0.968 169 T CB 0.741 69.636 68.868 0.045 0.000 1.135 169 T HN 0.113 nan 8.240 nan 0.000 0.562 170 Y N -0.840 119.261 120.300 -0.331 0.000 2.631 170 Y HA 0.715 5.265 4.550 0.000 0.000 0.328 170 Y C 0.608 176.267 175.900 -0.402 0.000 1.118 170 Y CA -0.887 56.932 58.100 -0.467 0.000 1.206 170 Y CB 2.248 40.198 38.460 -0.850 0.000 1.337 170 Y HN 0.758 nan 8.280 nan 0.000 0.515 171 S N 1.258 116.949 115.700 -0.014 0.000 2.579 171 S HA 0.689 5.159 4.470 0.000 0.000 0.272 171 S C -1.593 173.186 174.600 0.299 0.000 1.141 171 S CA -0.869 57.443 58.200 0.186 0.000 0.843 171 S CB 1.941 65.207 63.200 0.111 0.000 1.122 171 S HN 0.568 nan 8.310 nan 0.000 0.468 172 M N 3.061 122.854 119.600 0.321 0.000 2.265 172 M HA 0.304 4.784 4.480 0.000 0.000 0.262 172 M C -1.218 175.180 176.300 0.164 0.000 1.026 172 M CA -0.217 55.231 55.300 0.248 0.000 0.987 172 M CB 1.663 34.447 32.600 0.305 0.000 1.937 172 M HN 0.747 nan 8.290 nan 0.000 0.481 173 S N 3.202 118.994 115.700 0.152 0.000 2.617 173 S HA 0.821 5.291 4.470 0.000 0.000 0.283 173 S C -0.716 173.984 174.600 0.166 0.000 1.189 173 S CA -0.189 58.106 58.200 0.159 0.000 1.036 173 S CB 1.778 65.067 63.200 0.148 0.000 1.014 173 S HN 0.797 nan 8.310 nan 0.000 0.522 174 S N 1.812 117.647 115.700 0.224 0.000 2.562 174 S HA 0.557 5.027 4.470 0.000 0.000 0.274 174 S C -1.057 173.800 174.600 0.427 0.000 1.160 174 S CA -0.364 58.014 58.200 0.296 0.000 0.933 174 S CB 1.543 64.941 63.200 0.330 0.000 1.100 174 S HN 1.137 nan 8.310 nan 0.000 0.468 175 T N 4.732 119.453 114.554 0.279 0.000 2.879 175 T HA 0.573 4.923 4.350 0.000 0.000 0.290 175 T C -0.602 173.971 174.700 -0.212 0.000 0.993 175 T CA -0.759 61.405 62.100 0.107 0.000 0.975 175 T CB 0.707 69.606 68.868 0.050 0.000 0.981 175 T HN 1.040 nan 8.240 nan 0.000 0.439 176 L N 3.882 124.645 121.223 -0.768 0.000 2.325 176 L HA 0.943 5.283 4.340 0.000 0.000 0.279 176 L C -0.470 176.099 176.870 -0.501 0.000 1.054 176 L CA -0.400 53.913 54.840 -0.880 0.000 0.804 176 L CB 1.673 42.752 42.059 -1.634 0.000 1.200 176 L HN 0.759 nan 8.230 nan 0.000 0.436 177 S N 4.047 119.570 115.700 -0.294 0.000 2.549 177 S HA 0.882 5.352 4.470 0.000 0.000 0.280 177 S C -0.776 173.764 174.600 -0.100 0.000 1.109 177 S CA -0.789 57.301 58.200 -0.184 0.000 0.905 177 S CB 2.040 65.161 63.200 -0.133 0.000 1.081 177 S HN 0.830 nan 8.310 nan 0.000 0.477 178 L N 0.579 121.769 121.223 -0.055 0.000 2.828 178 L HA 0.601 4.941 4.340 0.000 0.000 0.264 178 L C -0.089 176.802 176.870 0.035 0.000 1.106 178 L CA -0.815 54.036 54.840 0.019 0.000 0.955 178 L CB 2.074 44.193 42.059 0.098 0.000 1.558 178 L HN 1.050 nan 8.230 nan 0.000 0.386 179 T N -1.988 112.608 114.554 0.070 0.000 2.791 179 T HA 0.017 4.367 4.350 0.000 0.000 0.323 179 T C 0.739 175.511 174.700 0.120 0.000 1.082 179 T CA 0.392 62.534 62.100 0.071 0.000 1.084 179 T CB 0.649 69.558 68.868 0.069 0.000 0.992 179 T HN 0.674 nan 8.240 nan 0.000 0.547 180 K N 0.906 121.360 120.400 0.089 0.000 2.365 180 K HA 0.149 4.469 4.320 0.000 0.000 0.199 180 K C 1.850 178.542 176.600 0.153 0.000 1.045 180 K CA 1.005 57.370 56.287 0.130 0.000 0.962 180 K CB -0.640 31.901 32.500 0.069 0.000 0.759 180 K HN 0.681 nan 8.250 nan 0.000 0.469 181 A N 2.433 125.312 122.820 0.099 0.000 1.881 181 A HA -0.183 4.137 4.320 0.000 0.000 0.208 181 A C 1.791 179.398 177.584 0.038 0.000 1.264 181 A CA 1.703 53.774 52.037 0.057 0.000 0.629 181 A CB -1.277 17.745 19.000 0.036 0.000 0.906 181 A HN 0.677 nan 8.150 nan 0.000 0.476 182 D N -1.854 118.570 120.400 0.040 0.000 2.309 182 D HA -0.205 4.435 4.640 0.000 0.000 0.212 182 D C 1.526 177.855 176.300 0.047 0.000 0.968 182 D CA 1.524 55.511 54.000 -0.022 0.000 0.882 182 D CB -0.638 40.194 40.800 0.053 0.000 0.918 182 D HN 0.616 nan 8.370 nan 0.000 0.503 183 Y N 1.071 121.443 120.300 0.121 0.000 2.242 183 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 183 Y C 2.192 178.204 175.900 0.185 0.000 1.137 183 Y CA 1.865 60.088 58.100 0.206 0.000 1.181 183 Y CB -0.065 38.431 38.460 0.061 0.000 0.989 183 Y HN 0.011 nan 8.280 nan 0.000 0.527 184 E N 0.621 120.790 120.200 -0.052 0.000 2.106 184 E HA -0.176 4.174 4.350 0.000 0.000 0.192 184 E C 2.011 178.506 176.600 -0.174 0.000 0.984 184 E CA 1.470 57.812 56.400 -0.095 0.000 0.806 184 E CB -0.693 29.019 29.700 0.020 0.000 0.750 184 E HN 0.366 nan 8.360 nan 0.000 0.458 185 S N -0.132 115.428 115.700 -0.234 0.000 2.626 185 S HA -0.110 4.360 4.470 0.000 0.000 0.245 185 S C -0.064 174.115 174.600 -0.701 0.000 0.973 185 S CA 0.088 58.034 58.200 -0.424 0.000 0.959 185 S CB -0.655 62.265 63.200 -0.467 0.000 0.762 185 S HN 0.335 nan 8.310 nan 0.000 0.539 186 H N -1.197 117.805 119.070 -0.114 0.000 3.046 186 H HA 0.351 4.907 4.556 0.000 0.000 0.361 186 H C 0.119 175.379 175.328 -0.113 0.000 1.235 186 H CA -0.758 55.197 56.048 -0.155 0.000 1.146 186 H CB 1.216 30.798 29.762 -0.298 0.000 1.859 186 H HN 0.178 nan 8.280 nan 0.000 0.548 187 N N 0.092 118.810 118.700 0.029 0.000 2.414 187 N HA 0.018 4.758 4.740 0.000 0.000 0.189 187 N C -0.156 175.394 175.510 0.068 0.000 1.039 187 N CA -0.007 53.087 53.050 0.072 0.000 0.889 187 N CB 0.322 38.839 38.487 0.050 0.000 1.085 187 N HN 0.279 nan 8.380 nan 0.000 0.442 188 L N 0.898 122.051 121.223 -0.116 0.000 2.601 188 L HA 0.112 4.452 4.340 0.000 0.000 0.277 188 L C -1.232 175.250 176.870 -0.647 0.000 1.219 188 L CA 0.639 55.323 54.840 -0.260 0.000 0.915 188 L CB -0.861 41.039 42.059 -0.264 0.000 1.160 188 L HN 0.148 nan 8.230 nan 0.000 0.494 189 Y N 1.323 121.315 120.300 -0.514 0.000 2.287 189 Y HA 0.491 5.042 4.550 0.000 0.000 0.325 189 Y C 0.175 175.820 175.900 -0.424 0.000 1.139 189 Y CA -0.458 57.199 58.100 -0.739 0.000 1.167 189 Y CB 2.241 39.555 38.460 -1.910 0.000 1.158 189 Y HN 0.784 nan 8.280 nan 0.000 0.434 190 T N 2.569 117.078 114.554 -0.075 0.000 2.907 190 T HA 0.609 4.959 4.350 0.000 0.000 0.292 190 T C -1.621 173.055 174.700 -0.040 0.000 1.043 190 T CA -0.475 61.608 62.100 -0.029 0.000 1.003 190 T CB 1.058 69.880 68.868 -0.077 0.000 1.084 190 T HN 0.710 nan 8.240 nan 0.000 0.483 191 c N 4.407 122.896 118.600 -0.186 0.000 2.432 191 c HA 0.719 5.289 4.570 0.000 0.000 0.334 191 c C -0.384 173.518 174.090 -0.313 0.000 1.155 191 c CA -0.542 55.526 56.329 -0.436 0.000 1.335 191 c CB -0.141 41.863 42.510 -0.844 0.000 1.964 191 c HN 1.010 nan 8.230 nan 0.000 0.444 192 E N 2.882 122.922 120.200 -0.266 0.000 2.313 192 E HA 0.458 4.808 4.350 0.000 0.000 0.272 192 E C 0.365 176.823 176.600 -0.236 0.000 1.038 192 E CA -0.317 55.966 56.400 -0.196 0.000 0.863 192 E CB 1.780 31.396 29.700 -0.139 0.000 1.060 192 E HN 0.591 nan 8.360 nan 0.000 0.402 193 V N 1.635 121.431 119.914 -0.196 0.000 2.804 193 V HA 0.120 4.240 4.120 0.000 0.000 0.218 193 V C -0.170 175.820 176.094 -0.175 0.000 1.159 193 V CA -0.090 62.081 62.300 -0.215 0.000 1.223 193 V CB 0.135 31.828 31.823 -0.217 0.000 0.917 193 V HN 0.510 nan 8.190 nan 0.000 0.510 194 V N 1.089 120.926 119.914 -0.128 0.000 3.148 194 V HA -0.168 3.952 4.120 0.000 0.000 0.443 194 V C 0.126 176.194 176.094 -0.043 0.000 0.681 194 V CA 0.806 63.062 62.300 -0.074 0.000 1.967 194 V CB -1.252 30.529 31.823 -0.070 0.000 2.445 194 V HN 0.799 nan 8.190 nan 0.000 0.490 195 H N 4.192 123.192 119.070 -0.117 0.000 2.956 195 H HA 0.403 4.959 4.556 0.000 0.000 0.270 195 H C 1.523 176.821 175.328 -0.050 0.000 1.318 195 H CA 0.834 56.816 56.048 -0.109 0.000 1.872 195 H CB 0.746 30.451 29.762 -0.095 0.000 1.522 195 H HN 0.670 nan 8.280 nan 0.000 0.580 196 K N -2.158 118.229 120.400 -0.021 0.000 2.623 196 K HA -0.066 4.255 4.320 0.000 0.000 0.162 196 K C 1.609 178.138 176.600 -0.118 0.000 2.231 196 K CA 0.861 57.086 56.287 -0.103 0.000 1.364 196 K CB -0.712 31.682 32.500 -0.178 0.000 2.500 196 K HN 0.339 nan 8.250 nan 0.000 0.525 197 T N -1.137 113.282 114.554 -0.224 0.000 2.837 197 T HA -0.111 4.239 4.350 0.000 0.000 0.266 197 T C 0.718 175.404 174.700 -0.024 0.000 1.077 197 T CA 1.495 63.536 62.100 -0.100 0.000 1.133 197 T CB -0.368 68.496 68.868 -0.007 0.000 0.830 197 T HN 0.328 nan 8.240 nan 0.000 0.512 198 S N -1.178 114.515 115.700 -0.011 0.000 2.533 198 S HA 0.547 5.017 4.470 0.000 0.000 0.271 198 S C 0.866 175.462 174.600 -0.007 0.000 1.143 198 S CA -0.186 58.012 58.200 -0.003 0.000 0.891 198 S CB 1.834 65.037 63.200 0.005 0.000 1.105 198 S HN 0.425 nan 8.310 nan 0.000 0.468 199 S N 2.640 118.333 115.700 -0.011 0.000 2.327 199 S HA 0.112 4.582 4.470 0.000 0.000 0.213 199 S C 1.162 175.753 174.600 -0.015 0.000 1.032 199 S CA 0.701 58.894 58.200 -0.013 0.000 0.960 199 S CB -0.748 62.445 63.200 -0.012 0.000 0.900 199 S HN 0.829 nan 8.310 nan 0.000 0.469 200 S N 4.224 119.915 115.700 -0.015 0.000 2.560 200 S HA 0.348 4.818 4.470 0.000 0.000 0.284 200 S C -2.561 172.026 174.600 -0.022 0.000 1.327 200 S CA -1.228 56.961 58.200 -0.018 0.000 1.055 200 S CB 0.123 63.314 63.200 -0.016 0.000 0.868 200 S HN 0.297 nan 8.310 nan 0.000 0.506 201 P HA 0.337 nan 4.420 nan 0.000 0.282 201 P C -1.040 176.232 177.300 -0.048 0.000 1.259 201 P CA -0.705 62.369 63.100 -0.042 0.000 0.826 201 P CB 0.658 32.326 31.700 -0.053 0.000 1.064 202 V N 0.762 120.639 119.914 -0.061 0.000 2.567 202 V HA 0.678 4.798 4.120 0.000 0.000 0.289 202 V C 0.306 176.342 176.094 -0.096 0.000 1.049 202 V CA -0.733 61.525 62.300 -0.069 0.000 0.969 202 V CB 1.300 33.078 31.823 -0.074 0.000 0.995 202 V HN 0.520 nan 8.190 nan 0.000 0.471 203 V N 3.584 123.445 119.914 -0.088 0.000 2.851 203 V HA 0.535 4.655 4.120 0.000 0.000 0.290 203 V C -1.268 174.777 176.094 -0.081 0.000 1.330 203 V CA -0.553 61.683 62.300 -0.106 0.000 0.944 203 V CB 2.064 33.829 31.823 -0.096 0.000 1.090 203 V HN 0.967 nan 8.190 nan 0.000 0.436 204 K N 3.673 124.019 120.400 -0.090 0.000 2.259 204 K HA 0.791 5.111 4.320 0.000 0.000 0.249 204 K C -0.517 176.075 176.600 -0.013 0.000 0.942 204 K CA -0.515 55.743 56.287 -0.048 0.000 0.816 204 K CB 2.158 34.621 32.500 -0.062 0.000 1.155 204 K HN 0.715 nan 8.250 nan 0.000 0.428 205 S N 0.787 116.510 115.700 0.038 0.000 2.806 205 S HA 0.854 5.324 4.470 0.000 0.000 0.315 205 S C -1.401 173.343 174.600 0.240 0.000 1.127 205 S CA -0.746 57.501 58.200 0.078 0.000 0.918 205 S CB 0.921 64.134 63.200 0.023 0.000 1.240 205 S HN 0.543 nan 8.310 nan 0.000 0.552 206 F N 0.019 120.043 119.950 0.122 0.000 2.725 206 F HA 0.574 5.101 4.527 0.000 0.000 0.309 206 F C -1.757 174.148 175.800 0.176 0.000 1.132 206 F CA -0.886 57.203 58.000 0.149 0.000 0.957 206 F CB 1.133 40.239 39.000 0.177 0.000 1.286 206 F HN 0.404 nan 8.300 nan 0.000 0.440 207 N N 4.177 123.225 118.700 0.579 0.000 2.573 207 N HA 0.303 5.043 4.740 0.000 0.000 0.262 207 N C 0.153 175.900 175.510 0.394 0.000 1.029 207 N CA -0.433 52.844 53.050 0.378 0.000 0.882 207 N CB 2.018 40.616 38.487 0.185 0.000 1.204 207 N HN 0.880 nan 8.380 nan 0.000 0.519 208 R N 1.404 122.184 120.500 0.466 0.000 3.354 208 R HA -0.318 4.022 4.340 0.000 0.000 0.627 208 R C 0.589 177.040 176.300 0.252 0.000 0.241 208 R CA 2.581 58.887 56.100 0.343 0.000 1.893 208 R CB -0.625 29.772 30.300 0.161 0.000 0.771 208 R HN 0.689 nan 8.270 nan 0.000 0.639 209 N N 2.011 120.807 118.700 0.159 0.000 2.678 209 N HA -0.018 4.722 4.740 0.000 0.000 0.223 209 N C -1.025 174.541 175.510 0.095 0.000 1.455 209 N CA 0.858 53.974 53.050 0.110 0.000 0.907 209 N CB 0.000 38.535 38.487 0.079 0.000 1.239 209 N HN 0.285 nan 8.380 nan 0.000 0.497 210 E N -0.262 120.007 120.200 0.113 0.000 2.224 210 E HA 0.623 4.973 4.350 0.000 0.000 0.265 210 E C -0.839 175.794 176.600 0.053 0.000 0.878 210 E CA -0.655 55.800 56.400 0.091 0.000 0.759 210 E CB 1.573 31.347 29.700 0.123 0.000 1.164 210 E HN 0.532 nan 8.360 nan 0.000 0.414 211 C N 0.000 119.320 119.300 0.034 0.000 2.653 211 C HA 0.000 4.460 4.460 0.000 0.000 0.325 211 C CA 0.000 59.025 59.018 0.011 0.000 1.963 211 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568