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 3cbe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFISTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNRSNVY DATA SEQUENCE ITADKQKNGI KANFKTRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STCSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 3 K N 1.140 121.521 120.400 -0.033 0.000 2.063 3 K HA 0.060 4.379 4.320 -0.002 0.000 0.208 3 K C 2.071 178.663 176.600 -0.013 0.000 1.048 3 K CA 2.340 58.610 56.287 -0.028 0.000 0.928 3 K CB -1.229 31.250 32.500 -0.034 0.000 0.713 3 K HN 0.793 nan 8.250 nan 0.000 0.442 4 G N 1.102 109.905 108.800 0.005 0.000 2.442 4 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.219 4 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.219 4 G C 1.237 176.244 174.900 0.178 0.000 1.141 4 G CA 1.230 46.377 45.100 0.078 0.000 0.763 4 G HN 0.721 nan 8.290 nan 0.000 0.554 5 E N 0.658 120.917 120.200 0.098 0.000 2.204 5 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 5 E C 1.898 178.594 176.600 0.160 0.000 0.990 5 E CA 1.230 57.709 56.400 0.131 0.000 0.821 5 E CB -0.379 29.325 29.700 0.008 0.000 0.750 5 E HN 0.570 nan 8.360 nan 0.000 0.477 6 E N 0.844 121.085 120.200 0.068 0.000 2.338 6 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 6 E C 1.894 178.479 176.600 -0.025 0.000 1.007 6 E CA 0.613 57.024 56.400 0.019 0.000 0.849 6 E CB -0.096 29.592 29.700 -0.021 0.000 0.774 6 E HN 0.388 nan 8.360 nan 0.000 0.506 7 L N -0.381 120.802 121.223 -0.067 0.000 2.551 7 L HA -0.037 4.302 4.340 -0.002 0.000 0.228 7 L C 0.982 177.611 176.870 -0.402 0.000 1.153 7 L CA 0.585 55.225 54.840 -0.335 0.000 0.851 7 L CB 0.046 41.734 42.059 -0.619 0.000 0.959 7 L HN 0.107 nan 8.230 nan 0.000 0.451 8 F N -1.707 118.261 119.950 0.029 0.000 2.683 8 F HA 0.054 4.581 4.527 -0.001 0.000 0.306 8 F C 2.214 178.054 175.800 0.067 0.000 1.102 8 F CA 0.131 58.176 58.000 0.074 0.000 1.244 8 F CB -0.142 38.865 39.000 0.011 0.000 1.029 8 F HN -0.014 nan 8.300 nan 0.000 0.545 9 T N -2.539 112.100 114.554 0.141 0.000 2.962 9 T HA 0.179 4.528 4.350 -0.002 0.000 0.270 9 T C 1.234 175.988 174.700 0.090 0.000 1.088 9 T CA 0.914 63.069 62.100 0.091 0.000 1.127 9 T CB -0.255 68.640 68.868 0.045 0.000 0.883 9 T HN 0.202 nan 8.240 nan 0.000 0.493 10 G N 0.327 109.189 108.800 0.103 0.000 3.209 10 G HA2 0.567 4.526 3.960 -0.002 0.000 0.236 10 G HA3 0.567 4.526 3.960 -0.002 0.000 0.236 10 G C -1.130 173.864 174.900 0.156 0.000 1.329 10 G CA -0.779 44.388 45.100 0.111 0.000 1.015 10 G HN 0.208 nan 8.290 nan 0.000 0.571 11 V N 0.269 120.260 119.914 0.128 0.000 2.488 11 V HA 0.372 4.491 4.120 -0.002 0.000 0.277 11 V C -0.080 176.084 176.094 0.115 0.000 1.046 11 V CA -0.236 62.137 62.300 0.121 0.000 0.986 11 V CB 0.987 32.854 31.823 0.073 0.000 0.989 11 V HN 0.375 nan 8.190 nan 0.000 0.475 12 V N 7.805 127.813 119.914 0.156 0.000 2.495 12 V HA 0.419 4.538 4.120 -0.002 0.000 0.298 12 V C -2.241 173.898 176.094 0.075 0.000 1.031 12 V CA -1.961 60.448 62.300 0.182 0.000 0.871 12 V CB 2.101 34.161 31.823 0.394 0.000 0.988 12 V HN 0.730 nan 8.190 nan 0.000 0.432 13 P HA 0.376 nan 4.420 nan 0.000 0.271 13 P C -0.862 176.435 177.300 -0.006 0.000 1.216 13 P CA 0.059 63.157 63.100 -0.003 0.000 0.776 13 P CB 0.953 32.660 31.700 0.010 0.000 0.881 14 I N 2.671 123.202 120.570 -0.065 0.000 2.509 14 I HA 0.405 4.574 4.170 -0.002 0.000 0.293 14 I C -0.079 176.008 176.117 -0.049 0.000 1.020 14 I CA -0.937 60.329 61.300 -0.056 0.000 1.088 14 I CB 1.756 39.681 38.000 -0.126 0.000 1.267 14 I HN 0.069 nan 8.210 nan 0.000 0.430 15 L N 6.205 127.419 121.223 -0.016 0.000 2.365 15 L HA 0.711 5.049 4.340 -0.002 0.000 0.273 15 L C -0.935 175.962 176.870 0.045 0.000 1.000 15 L CA -0.954 53.887 54.840 0.002 0.000 0.819 15 L CB 2.257 44.320 42.059 0.006 0.000 1.284 15 L HN 0.235 nan 8.230 nan 0.000 0.418 16 V N 1.691 121.661 119.914 0.092 0.000 2.588 16 V HA 0.531 4.649 4.120 -0.002 0.000 0.304 16 V C -0.675 175.514 176.094 0.157 0.000 1.042 16 V CA -0.645 61.754 62.300 0.164 0.000 0.877 16 V CB 2.166 34.192 31.823 0.339 0.000 0.996 16 V HN 0.642 nan 8.190 nan 0.000 0.425 17 E N 4.220 124.489 120.200 0.115 0.000 2.241 17 E HA 0.524 4.873 4.350 -0.002 0.000 0.263 17 E C -1.367 175.270 176.600 0.062 0.000 0.882 17 E CA -0.425 56.029 56.400 0.090 0.000 0.769 17 E CB 3.101 32.835 29.700 0.055 0.000 1.185 17 E HN 0.647 nan 8.360 nan 0.000 0.415 18 L N 2.566 123.821 121.223 0.052 0.000 2.362 18 L HA 0.511 4.850 4.340 -0.002 0.000 0.275 18 L C -1.154 175.660 176.870 -0.093 0.000 0.998 18 L CA -0.560 54.272 54.840 -0.014 0.000 0.820 18 L CB 1.452 43.511 42.059 0.000 0.000 1.270 18 L HN 0.232 nan 8.230 nan 0.000 0.415 19 D N 3.939 124.247 120.400 -0.153 0.000 2.278 19 D HA 0.596 5.235 4.640 -0.002 0.000 0.245 19 D C -0.349 175.694 176.300 -0.428 0.000 1.052 19 D CA -0.063 53.785 54.000 -0.253 0.000 0.834 19 D CB 2.250 42.958 40.800 -0.154 0.000 1.194 19 D HN 0.748 nan 8.370 nan 0.000 0.481 20 G N 0.552 108.867 108.800 -0.807 0.000 2.519 20 G HA2 0.473 4.432 3.960 -0.002 0.000 0.307 20 G HA3 0.473 4.432 3.960 -0.002 0.000 0.307 20 G C -1.404 173.051 174.900 -0.742 0.000 1.266 20 G CA -0.469 43.948 45.100 -1.139 0.000 0.970 20 G HN 0.301 nan 8.290 nan 0.000 0.481 21 D N 0.695 120.903 120.400 -0.318 0.000 2.616 21 D HA 0.364 5.003 4.640 -0.002 0.000 0.238 21 D C -1.252 175.106 176.300 0.097 0.000 1.354 21 D CA -0.249 53.728 54.000 -0.037 0.000 0.970 21 D CB 1.869 42.646 40.800 -0.038 0.000 1.369 21 D HN 0.181 nan 8.370 nan 0.000 0.585 22 V N 5.141 125.193 119.914 0.230 0.000 2.378 22 V HA 0.397 4.516 4.120 -0.002 0.000 0.288 22 V C 0.950 177.185 176.094 0.235 0.000 1.016 22 V CA -0.809 61.606 62.300 0.192 0.000 0.840 22 V CB 1.169 33.012 31.823 0.032 0.000 0.994 22 V HN 0.775 nan 8.190 nan 0.000 0.431 23 N N 4.037 122.885 118.700 0.248 0.000 2.710 23 N HA -0.267 4.472 4.740 -0.002 0.000 0.249 23 N C 1.199 176.783 175.510 0.124 0.000 1.059 23 N CA 0.685 53.870 53.050 0.225 0.000 0.720 23 N CB -0.542 38.111 38.487 0.277 0.000 0.983 23 N HN 1.371 nan 8.380 nan 0.000 0.544 24 G N -0.853 107.988 108.800 0.068 0.000 2.205 24 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.261 24 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.261 24 G C -0.159 174.672 174.900 -0.115 0.000 0.980 24 G CA 0.613 45.684 45.100 -0.049 0.000 0.632 24 G HN 0.703 nan 8.290 nan 0.000 0.533 25 H N 1.635 120.739 119.070 0.057 0.000 2.782 25 H HA 0.507 5.062 4.556 -0.002 0.000 0.285 25 H C 0.379 175.802 175.328 0.159 0.000 1.093 25 H CA -0.116 55.976 56.048 0.073 0.000 1.410 25 H CB 0.796 30.577 29.762 0.031 0.000 1.439 25 H HN 0.040 nan 8.280 nan 0.000 0.469 26 K N 4.423 124.942 120.400 0.198 0.000 2.143 26 K HA 0.370 4.689 4.320 -0.002 0.000 0.272 26 K C -0.492 176.254 176.600 0.243 0.000 1.001 26 K CA -0.484 55.880 56.287 0.130 0.000 0.915 26 K CB 1.212 33.727 32.500 0.026 0.000 1.047 26 K HN 0.600 nan 8.250 nan 0.000 0.458 27 F N -2.166 117.762 119.950 -0.037 0.000 2.741 27 F HA 0.575 5.101 4.527 -0.002 0.000 0.313 27 F C -0.946 174.827 175.800 -0.046 0.000 1.153 27 F CA -1.086 56.884 58.000 -0.051 0.000 0.931 27 F CB 1.387 40.327 39.000 -0.099 0.000 1.335 27 F HN 0.430 nan 8.300 nan 0.000 0.460 28 S N 0.471 116.230 115.700 0.098 0.000 2.556 28 S HA 0.873 5.342 4.470 -0.002 0.000 0.271 28 S C -1.894 172.801 174.600 0.157 0.000 1.135 28 S CA -0.793 57.417 58.200 0.016 0.000 0.858 28 S CB 1.682 64.881 63.200 -0.001 0.000 1.114 28 S HN 0.897 nan 8.310 nan 0.000 0.468 29 V N 1.588 121.595 119.914 0.155 0.000 2.638 29 V HA 0.690 4.809 4.120 -0.002 0.000 0.306 29 V C -0.465 175.773 176.094 0.240 0.000 1.052 29 V CA -0.529 61.930 62.300 0.266 0.000 0.885 29 V CB 2.084 34.104 31.823 0.329 0.000 0.999 29 V HN 1.004 nan 8.190 nan 0.000 0.424 30 S N 2.306 118.166 115.700 0.267 0.000 2.454 30 S HA 0.839 5.308 4.470 -0.002 0.000 0.306 30 S C 0.176 174.934 174.600 0.263 0.000 1.100 30 S CA -0.485 57.843 58.200 0.214 0.000 1.087 30 S CB 1.795 65.074 63.200 0.131 0.000 1.019 30 S HN 1.116 nan 8.310 nan 0.000 0.480 31 G N 1.575 110.507 108.800 0.221 0.000 2.524 31 G HA2 0.704 4.663 3.960 -0.002 0.000 0.310 31 G HA3 0.704 4.663 3.960 -0.002 0.000 0.310 31 G C -1.475 173.362 174.900 -0.106 0.000 1.279 31 G CA -0.680 44.424 45.100 0.006 0.000 0.974 31 G HN 0.593 nan 8.290 nan 0.000 0.484 32 E N -0.405 119.654 120.200 -0.235 0.000 2.340 32 E HA 0.699 5.048 4.350 -0.002 0.000 0.273 32 E C -0.040 176.412 176.600 -0.246 0.000 0.891 32 E CA -0.781 55.512 56.400 -0.178 0.000 0.757 32 E CB 2.715 32.344 29.700 -0.118 0.000 1.231 32 E HN 0.900 nan 8.360 nan 0.000 0.439 33 G N 1.390 110.071 108.800 -0.198 0.000 2.393 33 G HA2 0.349 4.308 3.960 -0.002 0.000 0.264 33 G HA3 0.349 4.308 3.960 -0.002 0.000 0.264 33 G C -1.662 173.125 174.900 -0.188 0.000 1.221 33 G CA -0.609 44.366 45.100 -0.209 0.000 0.912 33 G HN 0.582 nan 8.290 nan 0.000 0.483 34 E N -1.309 118.754 120.200 -0.229 0.000 2.412 34 E HA 0.624 4.973 4.350 -0.002 0.000 0.279 34 E C -0.611 175.755 176.600 -0.390 0.000 0.984 34 E CA -0.906 55.347 56.400 -0.244 0.000 0.788 34 E CB 1.882 31.500 29.700 -0.136 0.000 1.277 34 E HN 1.216 nan 8.360 nan 0.000 0.455 35 G N 0.438 108.910 108.800 -0.547 0.000 2.524 35 G HA2 0.484 4.443 3.960 -0.002 0.000 0.310 35 G HA3 0.484 4.443 3.960 -0.002 0.000 0.310 35 G C -1.525 173.310 174.900 -0.108 0.000 1.279 35 G CA -0.478 44.160 45.100 -0.771 0.000 0.974 35 G HN 0.439 nan 8.290 nan 0.000 0.484 36 D N 1.128 121.589 120.400 0.102 0.000 2.405 36 D HA 0.426 5.065 4.640 -0.002 0.000 0.264 36 D C 1.208 177.689 176.300 0.302 0.000 1.240 36 D CA -0.061 54.094 54.000 0.259 0.000 0.893 36 D CB 1.127 42.084 40.800 0.261 0.000 1.198 36 D HN 0.382 nan 8.370 nan 0.000 0.514 37 A N 1.634 124.693 122.820 0.399 0.000 2.076 37 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 37 A C 2.009 179.641 177.584 0.080 0.000 1.160 37 A CA 1.635 53.834 52.037 0.270 0.000 0.653 37 A CB -0.378 18.760 19.000 0.229 0.000 0.801 37 A HN 0.497 nan 8.150 nan 0.000 0.455 38 T N -1.212 113.316 114.554 -0.043 0.000 2.778 38 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 38 T C 0.968 175.305 174.700 -0.605 0.000 1.050 38 T CA 1.940 63.805 62.100 -0.392 0.000 1.137 38 T CB -0.394 68.111 68.868 -0.605 0.000 0.860 38 T HN 0.700 nan 8.240 nan 0.000 0.468 39 Y N -0.465 119.917 120.300 0.137 0.000 2.557 39 Y HA 0.473 5.022 4.550 -0.002 0.000 0.247 39 Y C 1.655 177.674 175.900 0.198 0.000 1.164 39 Y CA -0.698 57.491 58.100 0.148 0.000 1.218 39 Y CB 0.024 38.581 38.460 0.162 0.000 1.210 39 Y HN 0.208 nan 8.280 nan 0.000 0.529 40 G N 1.333 110.272 108.800 0.231 0.000 2.198 40 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.260 40 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.260 40 G C 0.145 175.155 174.900 0.183 0.000 1.025 40 G CA 0.409 45.627 45.100 0.197 0.000 0.769 40 G HN 0.358 nan 8.290 nan 0.000 0.507 41 K N -0.205 120.288 120.400 0.155 0.000 2.206 41 K HA 0.750 5.069 4.320 -0.002 0.000 0.264 41 K C -0.176 176.305 176.600 -0.198 0.000 0.967 41 K CA -0.886 55.343 56.287 -0.095 0.000 0.844 41 K CB 0.656 33.194 32.500 0.064 0.000 1.099 41 K HN 0.159 nan 8.250 nan 0.000 0.441 42 L N 3.254 124.264 121.223 -0.355 0.000 2.385 42 L HA 0.443 4.782 4.340 -0.002 0.000 0.273 42 L C -0.670 176.007 176.870 -0.321 0.000 0.990 42 L CA -0.797 53.850 54.840 -0.323 0.000 0.821 42 L CB 2.339 44.249 42.059 -0.249 0.000 1.279 42 L HN 0.769 nan 8.230 nan 0.000 0.412 43 T N 1.511 115.901 114.554 -0.275 0.000 2.847 43 T HA 0.782 5.131 4.350 -0.002 0.000 0.291 43 T C -0.752 173.798 174.700 -0.251 0.000 0.998 43 T CA -0.624 61.337 62.100 -0.231 0.000 0.967 43 T CB 1.134 69.890 68.868 -0.185 0.000 0.954 43 T HN 0.323 nan 8.240 nan 0.000 0.441 44 L N 2.183 123.241 121.223 -0.275 0.000 2.422 44 L HA 0.663 5.002 4.340 -0.002 0.000 0.264 44 L C -0.497 176.055 176.870 -0.530 0.000 0.984 44 L CA -0.993 53.574 54.840 -0.456 0.000 0.819 44 L CB 2.806 44.529 42.059 -0.559 0.000 1.330 44 L HN 0.643 nan 8.230 nan 0.000 0.410 45 K N 2.284 122.326 120.400 -0.597 0.000 2.376 45 K HA 0.629 4.948 4.320 -0.002 0.000 0.257 45 K C -1.730 174.536 176.600 -0.557 0.000 0.939 45 K CA -0.423 55.599 56.287 -0.441 0.000 0.809 45 K CB 1.163 33.532 32.500 -0.219 0.000 1.121 45 K HN 0.279 nan 8.250 nan 0.000 0.425 46 F N 4.457 124.361 119.950 -0.077 0.000 2.480 46 F HA 0.527 5.053 4.527 -0.002 0.000 0.329 46 F C 0.074 175.885 175.800 0.018 0.000 1.091 46 F CA -0.796 57.195 58.000 -0.016 0.000 0.972 46 F CB 1.329 40.318 39.000 -0.019 0.000 1.150 46 F HN 0.240 nan 8.300 nan 0.000 0.467 47 I N 1.321 122.113 120.570 0.371 0.000 2.498 47 I HA 0.248 4.417 4.170 -0.002 0.000 0.290 47 I C -0.369 176.030 176.117 0.471 0.000 1.032 47 I CA -0.781 60.737 61.300 0.363 0.000 1.073 47 I CB 2.176 40.293 38.000 0.195 0.000 1.251 47 I HN 0.483 nan 8.210 nan 0.000 0.426 48 S N 2.718 118.729 115.700 0.519 0.000 2.474 48 S HA 0.203 4.672 4.470 -0.002 0.000 0.276 48 S C 0.956 175.684 174.600 0.213 0.000 1.227 48 S CA -0.180 58.221 58.200 0.334 0.000 1.050 48 S CB 0.336 63.669 63.200 0.222 0.000 0.939 48 S HN 0.809 nan 8.310 nan 0.000 0.490 49 T N 1.067 115.723 114.554 0.171 0.000 2.990 49 T HA 0.165 4.513 4.350 -0.002 0.000 0.250 49 T C 1.158 175.912 174.700 0.090 0.000 1.041 49 T CA 0.587 62.760 62.100 0.121 0.000 1.010 49 T CB -0.066 68.866 68.868 0.107 0.000 1.003 49 T HN 0.666 nan 8.240 nan 0.000 0.499 50 T N -0.292 114.319 114.554 0.095 0.000 1.594 50 T HA 0.613 4.961 4.350 -0.002 0.000 0.179 50 T C 1.164 175.911 174.700 0.078 0.000 0.686 50 T CA 0.073 62.217 62.100 0.074 0.000 1.183 50 T CB -0.186 68.718 68.868 0.059 0.000 3.378 50 T HN 0.323 nan 8.240 nan 0.000 0.412 51 G N 1.346 110.201 108.800 0.091 0.000 2.554 51 G HA2 0.338 4.297 3.960 -0.002 0.000 0.238 51 G HA3 0.338 4.297 3.960 -0.002 0.000 0.238 51 G C -0.236 174.703 174.900 0.065 0.000 1.259 51 G CA -0.509 44.642 45.100 0.086 0.000 0.843 51 G HN 0.822 nan 8.290 nan 0.000 0.582 52 K N 0.927 121.341 120.400 0.025 0.000 2.504 52 K HA -0.051 4.268 4.320 -0.002 0.000 0.278 52 K C 0.268 176.796 176.600 -0.120 0.000 1.025 52 K CA -0.546 55.718 56.287 -0.038 0.000 1.093 52 K CB 0.130 32.606 32.500 -0.040 0.000 0.873 52 K HN 0.250 nan 8.250 nan 0.000 0.483 53 L N 8.635 129.718 121.223 -0.233 0.000 2.654 53 L HA 0.013 4.352 4.340 -0.002 0.000 0.271 53 L C -1.594 175.029 176.870 -0.411 0.000 1.169 53 L CA -0.611 53.932 54.840 -0.495 0.000 0.947 53 L CB 0.734 42.405 42.059 -0.648 0.000 1.232 53 L HN 0.667 nan 8.230 nan 0.000 0.486 54 P HA 0.026 nan 4.420 nan 0.000 0.255 54 P C -0.408 176.518 177.300 -0.623 0.000 1.248 54 P CA 0.414 63.224 63.100 -0.483 0.000 0.807 54 P CB 0.225 31.616 31.700 -0.515 0.000 1.150 55 V N -4.888 114.635 119.914 -0.652 0.000 3.078 55 V HA 0.708 4.827 4.120 -0.002 0.000 0.311 55 V C -3.270 172.571 176.094 -0.421 0.000 1.138 55 V CA -3.312 58.605 62.300 -0.637 0.000 1.007 55 V CB 1.616 33.101 31.823 -0.563 0.000 1.045 55 V HN -0.345 nan 8.190 nan 0.000 0.432 56 P HA 0.232 nan 4.420 nan 0.000 0.271 56 P C 0.025 177.304 177.300 -0.034 0.000 1.216 56 P CA 0.165 63.225 63.100 -0.067 0.000 0.771 56 P CB 0.449 32.132 31.700 -0.028 0.000 0.864 57 W N 4.297 125.633 121.300 0.060 0.000 2.304 57 W HA -0.191 4.468 4.660 -0.002 0.000 0.315 57 W C -0.630 175.934 176.519 0.076 0.000 1.233 57 W CA 1.398 58.795 57.345 0.086 0.000 1.261 57 W CB -2.362 27.235 29.460 0.228 0.000 1.150 57 W HN 0.540 nan 8.180 nan 0.000 0.494 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.511 178.909 177.300 0.164 0.000 1.146 58 P CA 2.627 65.886 63.100 0.264 0.000 0.808 58 P CB -0.559 31.255 31.700 0.190 0.000 0.779 59 T N -4.077 110.495 114.554 0.031 0.000 3.118 59 T HA 0.028 4.377 4.350 -0.002 0.000 0.260 59 T C 1.400 176.330 174.700 0.382 0.000 1.139 59 T CA 0.680 62.845 62.100 0.109 0.000 1.085 59 T CB -0.884 67.995 68.868 0.018 0.000 0.934 59 T HN 0.078 nan 8.240 nan 0.000 0.518 60 L N 0.113 121.501 121.223 0.276 0.000 2.616 60 L HA 0.270 4.609 4.340 -0.002 0.000 0.229 60 L C 2.443 179.416 176.870 0.172 0.000 1.110 60 L CA -0.132 54.844 54.840 0.225 0.000 0.884 60 L CB -0.016 42.115 42.059 0.121 0.000 1.115 60 L HN 0.095 nan 8.230 nan 0.000 0.481 61 V N 0.665 120.705 119.914 0.210 0.000 2.282 61 V HA -0.342 3.777 4.120 -0.002 0.000 0.249 61 V C 2.815 178.978 176.094 0.116 0.000 1.057 61 V CA 2.809 65.165 62.300 0.094 0.000 1.032 61 V CB -0.955 30.888 31.823 0.033 0.000 0.645 61 V HN 0.691 nan 8.190 nan 0.000 0.447 62 T N -3.237 111.480 114.554 0.272 0.000 2.867 62 T HA -0.190 4.159 4.350 -0.002 0.000 0.268 62 T C 1.746 176.604 174.700 0.264 0.000 1.057 62 T CA 1.962 64.237 62.100 0.292 0.000 1.136 62 T CB -0.616 68.540 68.868 0.480 0.000 0.874 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 T N 2.044 116.753 114.554 0.258 0.000 2.770 63 T HA 0.248 4.597 4.350 -0.002 0.000 0.263 63 T C 1.023 175.796 174.700 0.122 0.000 1.039 63 T CA 0.495 62.715 62.100 0.199 0.000 1.142 63 T CB -0.414 68.565 68.868 0.184 0.000 0.868 63 T HN 0.299 nan 8.240 nan 0.000 0.435 69 Q N 0.408 120.142 119.800 -0.111 0.000 2.472 69 Q HA -0.029 4.310 4.340 -0.002 0.000 0.208 69 Q C 2.112 177.735 176.000 -0.627 0.000 0.958 69 Q CA 1.516 57.004 55.803 -0.525 0.000 0.932 69 Q CB 0.129 28.221 28.738 -1.077 0.000 1.007 69 Q HN 1.126 nan 8.270 nan 0.000 0.508 70 C N -1.181 117.924 119.300 -0.325 0.000 2.409 70 C HA -0.051 4.408 4.460 -0.002 0.000 0.288 70 C C 1.618 176.159 174.990 -0.747 0.000 1.395 70 C CA -0.135 58.608 59.018 -0.458 0.000 1.792 70 C CB -1.403 26.063 27.740 -0.457 0.000 1.847 70 C HN 0.262 nan 8.230 nan 0.000 0.534 71 F N 2.047 121.892 119.950 -0.175 0.000 2.732 71 F HA 0.222 4.748 4.527 -0.002 0.000 0.303 71 F C 1.555 177.320 175.800 -0.059 0.000 1.110 71 F CA -0.055 57.902 58.000 -0.072 0.000 1.355 71 F CB -0.520 38.487 39.000 0.011 0.000 1.081 71 F HN 0.034 nan 8.300 nan 0.000 0.565 72 S N 0.958 116.669 115.700 0.017 0.000 2.560 72 S HA 0.060 4.529 4.470 -0.002 0.000 0.284 72 S C 0.551 175.199 174.600 0.080 0.000 1.327 72 S CA -0.528 57.685 58.200 0.023 0.000 1.055 72 S CB 0.491 63.683 63.200 -0.012 0.000 0.868 72 S HN 0.277 nan 8.310 nan 0.000 0.506 73 R N 2.177 122.693 120.500 0.027 0.000 2.210 73 R HA 0.162 4.500 4.340 -0.002 0.000 0.338 73 R C -1.514 174.753 176.300 -0.055 0.000 1.062 73 R CA -0.177 55.938 56.100 0.026 0.000 0.902 73 R CB 0.086 30.397 30.300 0.018 0.000 1.050 73 R HN 0.566 nan 8.270 nan 0.000 0.461 74 Y N 6.515 126.777 120.300 -0.063 0.000 2.383 74 Y HA 0.274 4.823 4.550 -0.001 0.000 0.344 74 Y C -1.722 174.114 175.900 -0.106 0.000 0.986 74 Y CA -2.302 55.742 58.100 -0.093 0.000 1.175 74 Y CB 1.183 39.586 38.460 -0.095 0.000 1.152 74 Y HN 0.594 nan 8.280 nan 0.000 0.511 75 P HA -0.082 nan 4.420 nan 0.000 0.267 75 P C 0.512 177.783 177.300 -0.048 0.000 1.201 75 P CA 0.285 63.353 63.100 -0.054 0.000 0.775 75 P CB 0.866 32.505 31.700 -0.101 0.000 0.854 76 D N 1.324 121.741 120.400 0.027 0.000 2.133 76 D HA -0.278 4.361 4.640 -0.002 0.000 0.192 76 D C 1.530 177.850 176.300 0.033 0.000 1.001 76 D CA 1.542 55.563 54.000 0.035 0.000 0.844 76 D CB -0.252 40.584 40.800 0.060 0.000 0.944 76 D HN 0.583 nan 8.370 nan 0.000 0.447 77 H N -0.666 118.417 119.070 0.022 0.000 2.559 77 H HA 0.016 4.571 4.556 -0.002 0.000 0.273 77 H C 1.229 176.587 175.328 0.052 0.000 1.000 77 H CA 0.639 56.702 56.048 0.025 0.000 1.195 77 H CB -0.344 29.434 29.762 0.027 0.000 1.368 77 H HN 0.335 nan 8.280 nan 0.000 0.592 78 M N 0.416 119.804 119.600 -0.355 0.000 2.356 78 M HA 0.127 4.606 4.480 -0.002 0.000 0.262 78 M C 1.296 177.585 176.300 -0.020 0.000 1.097 78 M CA -0.203 55.033 55.300 -0.106 0.000 0.991 78 M CB 0.595 33.089 32.600 -0.177 0.000 1.450 78 M HN -0.047 nan 8.290 nan 0.000 0.495 79 K N 1.384 121.730 120.400 -0.089 0.000 2.152 79 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 79 K C 1.768 178.218 176.600 -0.250 0.000 1.048 79 K CA 1.145 57.352 56.287 -0.134 0.000 0.933 79 K CB -0.369 32.074 32.500 -0.094 0.000 0.721 79 K HN 0.551 nan 8.250 nan 0.000 0.447 80 R N 0.450 120.753 120.500 -0.329 0.000 2.328 80 R HA -0.056 4.283 4.340 -0.002 0.000 0.207 80 R C 0.696 176.707 176.300 -0.482 0.000 1.056 80 R CA 1.027 56.887 56.100 -0.400 0.000 1.016 80 R CB -0.287 29.768 30.300 -0.409 0.000 0.872 80 R HN 0.280 nan 8.270 nan 0.000 0.471 81 H N -0.089 118.873 119.070 -0.180 0.000 2.586 81 H HA 0.119 4.674 4.556 -0.001 0.000 0.273 81 H C -0.389 174.737 175.328 -0.336 0.000 0.997 81 H CA -0.330 55.602 56.048 -0.194 0.000 1.177 81 H CB 0.309 29.924 29.762 -0.245 0.000 1.471 81 H HN 0.181 nan 8.280 nan 0.000 0.538 82 D N 1.020 121.101 120.400 -0.531 0.000 2.483 82 D HA -0.057 4.582 4.640 -0.002 0.000 0.220 82 D C 1.037 177.119 176.300 -0.364 0.000 1.173 82 D CA -0.460 53.042 54.000 -0.829 0.000 0.964 82 D CB -0.394 39.787 40.800 -1.031 0.000 1.046 82 D HN 0.071 nan 8.370 nan 0.000 0.517 83 F N 3.275 122.976 119.950 -0.414 0.000 2.134 83 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 83 F C 1.209 176.798 175.800 -0.351 0.000 1.097 83 F CA 1.456 59.209 58.000 -0.412 0.000 1.264 83 F CB -0.207 38.452 39.000 -0.568 0.000 1.001 83 F HN 0.226 nan 8.300 nan 0.000 0.479 84 F N 1.004 120.820 119.950 -0.222 0.000 2.102 84 F HA -0.141 4.384 4.527 -0.002 0.000 0.298 84 F C 2.380 178.054 175.800 -0.210 0.000 1.105 84 F CA 1.771 59.628 58.000 -0.237 0.000 1.239 84 F CB -1.001 37.950 39.000 -0.083 0.000 0.991 84 F HN -0.154 nan 8.300 nan 0.000 0.474 85 K N 0.205 120.525 120.400 -0.133 0.000 2.148 85 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 85 K C 2.273 178.826 176.600 -0.078 0.000 1.050 85 K CA 1.413 57.595 56.287 -0.176 0.000 0.942 85 K CB -0.410 31.906 32.500 -0.306 0.000 0.724 85 K HN 0.317 nan 8.250 nan 0.000 0.446 86 S N 0.966 116.540 115.700 -0.210 0.000 2.419 86 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 86 S C 2.103 176.587 174.600 -0.193 0.000 1.016 86 S CA 0.944 59.026 58.200 -0.196 0.000 0.974 86 S CB -0.132 62.928 63.200 -0.233 0.000 0.786 86 S HN 0.266 nan 8.310 nan 0.000 0.492 87 A N 1.031 123.675 122.820 -0.293 0.000 2.206 87 A HA 0.386 4.705 4.320 -0.002 0.000 0.211 87 A C 0.998 178.584 177.584 0.003 0.000 1.158 87 A CA 0.206 52.132 52.037 -0.186 0.000 0.761 87 A CB -0.358 18.483 19.000 -0.265 0.000 0.801 87 A HN 0.495 nan 8.150 nan 0.000 0.473 88 M N -0.057 119.589 119.600 0.077 0.000 2.288 88 M HA 0.240 4.719 4.480 -0.002 0.000 0.334 88 M C -1.730 174.626 176.300 0.094 0.000 1.150 88 M CA -2.437 52.974 55.300 0.185 0.000 1.118 88 M CB 0.373 33.230 32.600 0.430 0.000 1.501 88 M HN -0.044 nan 8.290 nan 0.000 0.462 89 P HA 0.042 nan 4.420 nan 0.000 0.240 89 P C 0.428 177.820 177.300 0.155 0.000 1.190 89 P CA 0.829 64.033 63.100 0.174 0.000 0.781 89 P CB 0.293 31.994 31.700 0.002 0.000 0.931 90 E N 0.407 120.654 120.200 0.079 0.000 2.153 90 E HA 0.163 4.512 4.350 -0.002 0.000 0.194 90 E C 1.366 177.993 176.600 0.044 0.000 0.988 90 E CA 1.238 57.671 56.400 0.055 0.000 0.811 90 E CB -0.692 29.032 29.700 0.039 0.000 0.746 90 E HN 0.330 nan 8.360 nan 0.000 0.466 91 G N -0.583 108.241 108.800 0.041 0.000 2.549 91 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.404 91 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.404 91 G C -1.203 173.731 174.900 0.057 0.000 1.292 91 G CA -0.562 44.515 45.100 -0.039 0.000 0.935 91 G HN 0.264 nan 8.290 nan 0.000 0.512 92 Y N -2.860 117.494 120.300 0.091 0.000 2.562 92 Y HA 0.763 5.312 4.550 -0.002 0.000 0.345 92 Y C -0.038 175.946 175.900 0.140 0.000 1.045 92 Y CA -1.641 56.546 58.100 0.145 0.000 1.028 92 Y CB 1.122 39.734 38.460 0.253 0.000 1.297 92 Y HN 0.703 nan 8.280 nan 0.000 0.463 93 V N 2.838 122.968 119.914 0.360 0.000 2.546 93 V HA 0.316 4.435 4.120 -0.002 0.000 0.284 93 V C -0.376 175.928 176.094 0.350 0.000 1.050 93 V CA -0.397 62.062 62.300 0.266 0.000 0.981 93 V CB 1.175 33.096 31.823 0.163 0.000 0.990 93 V HN 0.852 nan 8.190 nan 0.000 0.474 94 Q N 3.661 123.648 119.800 0.312 0.000 2.327 94 Q HA 0.483 4.822 4.340 -0.002 0.000 0.270 94 Q C -1.001 175.101 176.000 0.170 0.000 1.022 94 Q CA -0.487 55.480 55.803 0.273 0.000 0.773 94 Q CB 1.647 30.614 28.738 0.381 0.000 1.251 94 Q HN 0.821 nan 8.270 nan 0.000 0.457 95 E N 3.212 123.476 120.200 0.107 0.000 2.212 95 E HA 0.573 4.922 4.350 -0.002 0.000 0.268 95 E C -1.005 175.626 176.600 0.052 0.000 0.902 95 E CA -0.828 55.617 56.400 0.075 0.000 0.779 95 E CB 2.122 31.849 29.700 0.045 0.000 1.172 95 E HN 0.428 nan 8.360 nan 0.000 0.409 96 R N 0.878 121.426 120.500 0.079 0.000 2.771 96 R HA 0.499 4.838 4.340 -0.002 0.000 0.274 96 R C -1.085 175.263 176.300 0.081 0.000 0.987 96 R CA -0.855 55.288 56.100 0.071 0.000 0.908 96 R CB 2.403 32.783 30.300 0.134 0.000 1.213 96 R HN 0.393 nan 8.270 nan 0.000 0.468 97 T N 2.616 117.212 114.554 0.070 0.000 2.786 97 T HA 0.493 4.842 4.350 -0.002 0.000 0.283 97 T C 0.026 174.687 174.700 -0.065 0.000 0.992 97 T CA -0.487 61.645 62.100 0.053 0.000 0.954 97 T CB 0.757 69.673 68.868 0.080 0.000 0.934 97 T HN 0.305 nan 8.240 nan 0.000 0.440 98 I N 2.839 123.327 120.570 -0.137 0.000 2.354 98 I HA 0.303 4.472 4.170 -0.002 0.000 0.286 98 I C 0.102 175.933 176.117 -0.477 0.000 1.007 98 I CA -0.617 60.393 61.300 -0.482 0.000 1.167 98 I CB 1.373 39.020 38.000 -0.588 0.000 1.320 98 I HN 0.494 nan 8.210 nan 0.000 0.458 99 S N 6.388 121.798 115.700 -0.484 0.000 2.420 99 S HA 0.491 4.960 4.470 -0.002 0.000 0.313 99 S C -0.419 173.914 174.600 -0.446 0.000 1.079 99 S CA -0.478 57.518 58.200 -0.341 0.000 1.104 99 S CB 0.248 63.324 63.200 -0.207 0.000 0.969 99 S HN 0.255 nan 8.310 nan 0.000 0.471 100 F N 2.836 122.660 119.950 -0.211 0.000 2.424 100 F HA 0.291 4.817 4.527 -0.003 0.000 0.356 100 F C 0.910 176.637 175.800 -0.121 0.000 1.110 100 F CA -0.731 57.185 58.000 -0.140 0.000 1.161 100 F CB 0.636 39.578 39.000 -0.098 0.000 1.115 100 F HN 0.402 nan 8.300 nan 0.000 0.507 101 K N 4.009 124.438 120.400 0.047 0.000 2.491 101 K HA -0.095 4.224 4.320 -0.002 0.000 0.279 101 K C 0.116 176.728 176.600 0.021 0.000 1.026 101 K CA 0.384 56.676 56.287 0.009 0.000 1.070 101 K CB 0.147 32.651 32.500 0.007 0.000 0.887 101 K HN 0.726 nan 8.250 nan 0.000 0.481 102 D N 1.823 122.215 120.400 -0.013 0.000 2.911 102 D HA -0.213 4.426 4.640 -0.002 0.000 0.227 102 D C -0.435 175.849 176.300 -0.027 0.000 1.164 102 D CA 1.407 55.396 54.000 -0.019 0.000 0.782 102 D CB -0.489 40.307 40.800 -0.006 0.000 1.094 102 D HN 0.711 nan 8.370 nan 0.000 0.425 103 D N -2.136 118.232 120.400 -0.052 0.000 3.057 103 D HA 0.549 5.188 4.640 -0.002 0.000 0.328 103 D C 0.676 176.780 176.300 -0.326 0.000 1.317 103 D CA 0.257 54.186 54.000 -0.118 0.000 0.973 103 D CB 0.592 41.386 40.800 -0.010 0.000 1.424 103 D HN 0.007 nan 8.370 nan 0.000 0.569 104 G N -0.385 107.897 108.800 -0.863 0.000 2.508 104 G HA2 0.442 4.401 3.960 -0.002 0.000 0.278 104 G HA3 0.442 4.401 3.960 -0.002 0.000 0.278 104 G C -0.344 174.013 174.900 -0.905 0.000 1.389 104 G CA -0.338 43.932 45.100 -1.383 0.000 1.050 104 G HN 0.597 nan 8.290 nan 0.000 0.522 105 N N -1.828 116.516 118.700 -0.594 0.000 2.242 105 N HA 0.292 5.031 4.740 -0.002 0.000 0.292 105 N C -1.936 173.807 175.510 0.388 0.000 1.125 105 N CA -0.637 52.395 53.050 -0.030 0.000 0.783 105 N CB 1.920 40.379 38.487 -0.047 0.000 1.558 105 N HN 0.276 nan 8.380 nan 0.000 0.472 106 Y N 0.370 120.883 120.300 0.356 0.000 2.342 106 Y HA 0.412 4.961 4.550 -0.001 0.000 0.334 106 Y C 0.413 176.398 175.900 0.142 0.000 1.067 106 Y CA -0.825 57.447 58.100 0.288 0.000 1.128 106 Y CB 1.282 39.929 38.460 0.311 0.000 1.200 106 Y HN 0.261 nan 8.280 nan 0.000 0.464 107 K N 2.235 122.803 120.400 0.279 0.000 2.323 107 K HA 0.515 4.834 4.320 -0.002 0.000 0.259 107 K C -0.571 176.109 176.600 0.135 0.000 0.947 107 K CA -0.649 55.739 56.287 0.167 0.000 0.819 107 K CB 1.682 34.254 32.500 0.120 0.000 1.109 107 K HN 0.760 nan 8.250 nan 0.000 0.429 108 T N 0.154 114.783 114.554 0.124 0.000 2.863 108 T HA 0.493 4.842 4.350 -0.002 0.000 0.285 108 T C -0.508 174.245 174.700 0.088 0.000 1.009 108 T CA -1.013 61.146 62.100 0.098 0.000 0.989 108 T CB 1.947 70.891 68.868 0.127 0.000 1.004 108 T HN 0.560 nan 8.240 nan 0.000 0.455 109 R N 1.446 121.988 120.500 0.069 0.000 2.502 109 R HA 0.706 5.045 4.340 -0.002 0.000 0.300 109 R C -1.476 174.866 176.300 0.071 0.000 0.984 109 R CA -0.590 55.553 56.100 0.072 0.000 0.882 109 R CB 1.447 31.780 30.300 0.055 0.000 1.180 109 R HN 0.997 nan 8.270 nan 0.000 0.444 110 A N 3.657 126.535 122.820 0.096 0.000 2.454 110 A HA 0.537 4.855 4.320 -0.002 0.000 0.302 110 A C -1.257 176.382 177.584 0.092 0.000 1.079 110 A CA -0.760 51.331 52.037 0.091 0.000 0.731 110 A CB 1.765 20.834 19.000 0.115 0.000 1.299 110 A HN 0.760 nan 8.150 nan 0.000 0.413 111 E N 0.739 120.969 120.200 0.049 0.000 2.176 111 E HA 0.510 4.859 4.350 -0.002 0.000 0.267 111 E C -1.416 175.148 176.600 -0.060 0.000 0.893 111 E CA -0.685 55.723 56.400 0.014 0.000 0.761 111 E CB 2.276 31.985 29.700 0.014 0.000 1.133 111 E HN 0.340 nan 8.360 nan 0.000 0.409 112 V N 4.193 123.986 119.914 -0.202 0.000 2.409 112 V HA 0.445 4.564 4.120 -0.002 0.000 0.291 112 V C -0.214 175.651 176.094 -0.381 0.000 1.020 112 V CA -0.543 61.551 62.300 -0.344 0.000 0.848 112 V CB 0.920 32.383 31.823 -0.600 0.000 0.990 112 V HN 0.700 nan 8.190 nan 0.000 0.430 113 K N 3.319 123.574 120.400 -0.243 0.000 2.615 113 K HA 0.607 4.926 4.320 -0.002 0.000 0.291 113 K C -1.578 174.918 176.600 -0.172 0.000 1.017 113 K CA -0.936 55.261 56.287 -0.150 0.000 0.882 113 K CB 1.338 33.808 32.500 -0.050 0.000 1.522 113 K HN 0.185 nan 8.250 nan 0.000 0.412 114 F N 1.551 121.477 119.950 -0.039 0.000 2.412 114 F HA 0.236 4.762 4.527 -0.002 0.000 0.348 114 F C 0.330 176.114 175.800 -0.025 0.000 1.102 114 F CA 0.087 58.066 58.000 -0.036 0.000 1.196 114 F CB 1.116 40.080 39.000 -0.061 0.000 1.144 114 F HN 0.311 nan 8.300 nan 0.000 0.541 115 E N 2.990 123.278 120.200 0.146 0.000 2.149 115 E HA 0.359 4.708 4.350 -0.002 0.000 0.255 115 E C 0.738 177.408 176.600 0.117 0.000 0.888 115 E CA 0.011 56.471 56.400 0.099 0.000 0.742 115 E CB 1.151 30.880 29.700 0.048 0.000 1.164 115 E HN 0.828 nan 8.360 nan 0.000 0.422 116 G N 4.899 113.757 108.800 0.098 0.000 2.591 116 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.298 116 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.298 116 G C 0.579 175.544 174.900 0.109 0.000 1.195 116 G CA 0.480 45.620 45.100 0.066 0.000 0.989 116 G HN 0.519 nan 8.290 nan 0.000 0.551 117 D N 1.239 121.696 120.400 0.094 0.000 2.347 117 D HA 0.188 4.827 4.640 -0.002 0.000 0.213 117 D C 1.192 177.659 176.300 0.279 0.000 0.985 117 D CA 1.340 55.410 54.000 0.116 0.000 0.879 117 D CB -0.032 40.800 40.800 0.053 0.000 0.919 117 D HN 0.359 nan 8.370 nan 0.000 0.526 118 T N 1.671 116.371 114.554 0.244 0.000 2.795 118 T HA 0.240 4.589 4.350 -0.002 0.000 0.282 118 T C -0.019 174.670 174.700 -0.019 0.000 0.980 118 T CA -0.675 61.502 62.100 0.128 0.000 1.012 118 T CB 1.987 70.889 68.868 0.056 0.000 0.936 118 T HN -0.100 nan 8.240 nan 0.000 0.457 119 L N 5.393 126.489 121.223 -0.210 0.000 2.281 119 L HA 0.498 4.837 4.340 -0.002 0.000 0.285 119 L C -0.857 175.913 176.870 -0.167 0.000 1.074 119 L CA -0.159 54.389 54.840 -0.487 0.000 0.817 119 L CB 0.483 42.330 42.059 -0.355 0.000 1.168 119 L HN 0.399 nan 8.230 nan 0.000 0.434 120 V N 5.330 125.144 119.914 -0.168 0.000 2.513 120 V HA 0.398 4.517 4.120 -0.002 0.000 0.299 120 V C -0.115 175.949 176.094 -0.051 0.000 1.035 120 V CA -0.863 61.398 62.300 -0.065 0.000 0.889 120 V CB 1.962 33.760 31.823 -0.042 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.440 121 N N 3.923 122.627 118.700 0.008 0.000 2.524 121 N HA 0.383 5.122 4.740 -0.002 0.000 0.261 121 N C -0.672 174.865 175.510 0.045 0.000 0.998 121 N CA -0.488 52.580 53.050 0.030 0.000 0.915 121 N CB 0.970 39.509 38.487 0.085 0.000 1.187 121 N HN 0.589 nan 8.380 nan 0.000 0.507 122 R N 3.357 123.873 120.500 0.027 0.000 2.295 122 R HA 0.555 4.894 4.340 -0.002 0.000 0.324 122 R C -0.482 175.837 176.300 0.032 0.000 0.968 122 R CA -0.534 55.583 56.100 0.029 0.000 0.837 122 R CB 1.117 31.427 30.300 0.016 0.000 1.133 122 R HN 0.507 nan 8.270 nan 0.000 0.450 123 I N 0.765 121.352 120.570 0.027 0.000 2.545 123 I HA 0.216 4.385 4.170 -0.002 0.000 0.292 123 I C -0.342 175.765 176.117 -0.016 0.000 1.040 123 I CA -0.781 60.532 61.300 0.022 0.000 1.068 123 I CB 2.541 40.560 38.000 0.032 0.000 1.251 123 I HN 0.297 nan 8.210 nan 0.000 0.424 124 E N 5.574 125.765 120.200 -0.015 0.000 2.158 124 E HA 0.612 4.961 4.350 -0.002 0.000 0.271 124 E C -0.950 175.621 176.600 -0.049 0.000 0.911 124 E CA -0.740 55.631 56.400 -0.049 0.000 0.767 124 E CB 2.699 32.383 29.700 -0.027 0.000 1.120 124 E HN 0.523 nan 8.360 nan 0.000 0.405 125 L N 2.311 123.465 121.223 -0.114 0.000 2.362 125 L HA 0.735 5.074 4.340 -0.002 0.000 0.275 125 L C -0.886 175.920 176.870 -0.108 0.000 0.998 125 L CA -0.776 53.997 54.840 -0.112 0.000 0.820 125 L CB 1.609 43.548 42.059 -0.201 0.000 1.270 125 L HN 0.367 nan 8.230 nan 0.000 0.415 126 K N 3.364 123.760 120.400 -0.006 0.000 2.502 126 K HA 0.724 5.043 4.320 -0.002 0.000 0.254 126 K C -0.777 175.933 176.600 0.182 0.000 0.947 126 K CA -0.325 55.994 56.287 0.054 0.000 0.834 126 K CB 1.944 34.481 32.500 0.062 0.000 1.112 126 K HN 0.652 nan 8.250 nan 0.000 0.427 127 G N 4.612 113.562 108.800 0.250 0.000 2.461 127 G HA2 0.697 4.656 3.960 -0.002 0.000 0.323 127 G HA3 0.697 4.656 3.960 -0.002 0.000 0.323 127 G C -0.772 174.408 174.900 0.467 0.000 1.229 127 G CA -0.789 44.642 45.100 0.551 0.000 0.941 127 G HN 0.719 nan 8.290 nan 0.000 0.477 128 I N -1.491 119.331 120.570 0.420 0.000 3.174 128 I HA 0.690 4.859 4.170 -0.002 0.000 0.313 128 I C -0.454 175.696 176.117 0.055 0.000 1.155 128 I CA -1.040 60.405 61.300 0.242 0.000 0.977 128 I CB 2.673 40.748 38.000 0.125 0.000 1.248 128 I HN 0.461 nan 8.210 nan 0.000 0.453 129 D N 0.527 120.945 120.400 0.031 0.000 3.090 129 D HA -0.193 4.446 4.640 -0.002 0.000 0.215 129 D C -0.522 175.663 176.300 -0.191 0.000 1.140 129 D CA 1.117 55.062 54.000 -0.092 0.000 0.937 129 D CB -1.436 39.272 40.800 -0.154 0.000 1.108 129 D HN 0.436 nan 8.370 nan 0.000 0.420 130 F N 1.081 121.042 119.950 0.017 0.000 2.418 130 F HA 0.229 4.755 4.527 -0.002 0.000 0.341 130 F C 1.639 177.424 175.800 -0.024 0.000 1.120 130 F CA 0.066 58.052 58.000 -0.022 0.000 1.232 130 F CB 0.672 39.644 39.000 -0.047 0.000 1.175 130 F HN -0.403 nan 8.300 nan 0.000 0.569 131 K N 2.644 123.120 120.400 0.127 0.000 2.205 131 K HA 0.108 4.427 4.320 -0.002 0.000 0.279 131 K C 0.733 177.364 176.600 0.051 0.000 1.027 131 K CA -0.610 55.713 56.287 0.060 0.000 0.932 131 K CB 1.089 33.603 32.500 0.024 0.000 1.032 131 K HN 0.515 nan 8.250 nan 0.000 0.466 132 E N 1.366 121.588 120.200 0.036 0.000 2.085 132 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 132 E C 0.620 177.215 176.600 -0.009 0.000 0.994 132 E CA 1.540 57.950 56.400 0.018 0.000 0.801 132 E CB 0.004 29.719 29.700 0.025 0.000 0.743 132 E HN 0.590 nan 8.360 nan 0.000 0.453 133 D N 0.108 120.505 120.400 -0.004 0.000 2.559 133 D HA 0.159 4.798 4.640 -0.002 0.000 0.234 133 D C 0.319 176.611 176.300 -0.014 0.000 1.226 133 D CA -0.087 53.907 54.000 -0.011 0.000 0.830 133 D CB -0.037 40.762 40.800 -0.003 0.000 1.028 133 D HN 0.051 nan 8.370 nan 0.000 0.492 134 G N -0.463 108.327 108.800 -0.015 0.000 2.588 134 G HA2 0.040 3.999 3.960 -0.002 0.000 0.281 134 G HA3 0.040 3.999 3.960 -0.002 0.000 0.281 134 G C 0.830 175.703 174.900 -0.046 0.000 1.236 134 G CA -0.624 44.468 45.100 -0.014 0.000 0.969 134 G HN 0.255 nan 8.290 nan 0.000 0.504 135 N N -1.001 117.674 118.700 -0.041 0.000 2.381 135 N HA -0.090 4.649 4.740 -0.002 0.000 0.182 135 N C 1.784 177.204 175.510 -0.150 0.000 1.025 135 N CA 0.446 53.459 53.050 -0.062 0.000 0.888 135 N CB 0.015 38.487 38.487 -0.024 0.000 0.965 135 N HN 0.355 nan 8.380 nan 0.000 0.438 136 I N 0.405 120.849 120.570 -0.211 0.000 2.405 136 I HA -0.091 4.078 4.170 -0.002 0.000 0.236 136 I C 1.877 177.683 176.117 -0.519 0.000 1.071 136 I CA 0.763 61.824 61.300 -0.400 0.000 1.398 136 I CB -0.377 37.302 38.000 -0.534 0.000 1.162 136 I HN 0.034 nan 8.210 nan 0.000 0.432 137 L N 0.317 121.295 121.223 -0.408 0.000 2.191 137 L HA -0.095 4.244 4.340 -0.002 0.000 0.212 137 L C 2.236 178.881 176.870 -0.375 0.000 1.103 137 L CA 1.267 55.843 54.840 -0.440 0.000 0.769 137 L CB -1.021 40.888 42.059 -0.250 0.000 0.908 137 L HN 0.423 nan 8.230 nan 0.000 0.438 138 G N -2.621 106.039 108.800 -0.233 0.000 2.848 138 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.208 138 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.208 138 G C 0.339 175.218 174.900 -0.036 0.000 1.152 138 G CA -0.230 44.807 45.100 -0.104 0.000 0.789 138 G HN 0.549 nan 8.290 nan 0.000 0.531 139 H N -0.384 118.616 119.070 -0.118 0.000 2.672 139 H HA -0.113 4.442 4.556 -0.002 0.000 0.325 139 H C 0.720 176.016 175.328 -0.053 0.000 1.158 139 H CA 1.311 57.299 56.048 -0.101 0.000 1.134 139 H CB -1.173 28.526 29.762 -0.104 0.000 1.553 139 H HN 0.498 nan 8.280 nan 0.000 0.419 140 K N 0.585 120.996 120.400 0.018 0.000 2.373 140 K HA 0.276 4.595 4.320 -0.002 0.000 0.202 140 K C 0.748 177.370 176.600 0.037 0.000 1.025 140 K CA -0.016 56.287 56.287 0.027 0.000 1.115 140 K CB 1.116 33.620 32.500 0.006 0.000 0.858 140 K HN 0.153 nan 8.250 nan 0.000 0.525 141 L N 1.866 123.116 121.223 0.045 0.000 2.307 141 L HA 0.246 4.585 4.340 -0.002 0.000 0.282 141 L C 0.331 177.264 176.870 0.104 0.000 1.051 141 L CA -0.680 54.200 54.840 0.065 0.000 0.804 141 L CB 1.149 43.234 42.059 0.044 0.000 1.197 141 L HN 0.073 nan 8.230 nan 0.000 0.431 142 E N 0.986 121.248 120.200 0.103 0.000 2.398 142 E HA -0.047 4.302 4.350 -0.002 0.000 0.263 142 E C -1.015 175.690 176.600 0.174 0.000 1.046 142 E CA -0.140 56.335 56.400 0.126 0.000 0.908 142 E CB 0.692 30.448 29.700 0.093 0.000 0.963 142 E HN 0.339 nan 8.360 nan 0.000 0.431 143 Y N 4.647 124.998 120.300 0.085 0.000 2.568 143 Y HA 0.083 4.632 4.550 -0.002 0.000 0.338 143 Y C -0.740 175.222 175.900 0.104 0.000 1.245 143 Y CA -0.189 57.971 58.100 0.101 0.000 1.667 143 Y CB -0.802 37.701 38.460 0.072 0.000 1.568 143 Y HN 0.511 nan 8.280 nan 0.000 0.471 144 N N 1.326 119.956 118.700 -0.116 0.000 3.179 144 N HA 0.228 4.967 4.740 -0.002 0.000 0.250 144 N C -2.309 173.239 175.510 0.063 0.000 1.507 144 N CA -1.010 52.001 53.050 -0.066 0.000 0.883 144 N CB 0.709 39.211 38.487 0.024 0.000 1.435 144 N HN 0.162 nan 8.380 nan 0.000 0.532 145 Y N -0.284 119.997 120.300 -0.032 0.000 2.544 145 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 145 Y C -0.917 174.994 175.900 0.019 0.000 1.089 145 Y CA -0.668 57.447 58.100 0.025 0.000 1.230 145 Y CB 0.578 39.052 38.460 0.024 0.000 1.101 145 Y HN 0.555 nan 8.280 nan 0.000 0.641 146 N N 3.622 122.329 118.700 0.012 0.000 3.091 146 N HA 0.224 4.963 4.740 -0.002 0.000 0.301 146 N C -0.555 174.961 175.510 0.010 0.000 1.325 146 N CA 0.184 53.250 53.050 0.027 0.000 1.143 146 N CB 0.024 38.517 38.487 0.011 0.000 1.450 146 N HN 0.504 nan 8.380 nan 0.000 0.542 147 R N -0.798 119.744 120.500 0.070 0.000 2.808 147 R HA 0.555 4.894 4.340 -0.002 0.000 0.272 147 R C -0.795 175.540 176.300 0.058 0.000 0.995 147 R CA -0.706 55.445 56.100 0.085 0.000 0.917 147 R CB 1.834 32.168 30.300 0.057 0.000 1.217 147 R HN -0.023 nan 8.270 nan 0.000 0.471 148 S N 0.657 116.381 115.700 0.040 0.000 2.532 148 S HA 0.355 4.824 4.470 -0.002 0.000 0.299 148 S C -0.915 173.621 174.600 -0.106 0.000 1.105 148 S CA -0.875 57.323 58.200 -0.004 0.000 1.018 148 S CB 1.560 64.765 63.200 0.009 0.000 1.021 148 S HN 0.500 nan 8.310 nan 0.000 0.483 149 N N 1.258 119.860 118.700 -0.165 0.000 2.437 149 N HA 0.364 5.103 4.740 -0.002 0.000 0.259 149 N C -1.100 174.080 175.510 -0.550 0.000 0.983 149 N CA -0.428 52.387 53.050 -0.392 0.000 0.937 149 N CB 1.209 39.269 38.487 -0.711 0.000 1.122 149 N HN 0.254 nan 8.380 nan 0.000 0.499 150 V N 4.020 123.631 119.914 -0.505 0.000 2.353 150 V HA 0.116 4.235 4.120 -0.002 0.000 0.264 150 V C -0.606 175.310 176.094 -0.296 0.000 1.049 150 V CA -0.408 61.612 62.300 -0.468 0.000 0.896 150 V CB -0.830 30.629 31.823 -0.608 0.000 1.025 150 V HN 0.551 nan 8.190 nan 0.000 0.475 151 Y N 5.261 125.613 120.300 0.086 0.000 2.404 151 Y HA 0.498 5.047 4.550 -0.002 0.000 0.344 151 Y C 0.443 176.353 175.900 0.016 0.000 0.995 151 Y CA -0.401 57.734 58.100 0.058 0.000 1.201 151 Y CB 0.628 39.124 38.460 0.060 0.000 1.151 151 Y HN 0.454 nan 8.280 nan 0.000 0.517 152 I N 3.802 124.372 120.570 -0.000 0.000 2.412 152 I HA 0.483 4.652 4.170 -0.002 0.000 0.296 152 I C -0.127 175.955 176.117 -0.060 0.000 0.987 152 I CA -0.569 60.669 61.300 -0.103 0.000 1.180 152 I CB 1.869 39.663 38.000 -0.345 0.000 1.340 152 I HN 0.599 nan 8.210 nan 0.000 0.455 153 T N 1.946 116.486 114.554 -0.023 0.000 2.903 153 T HA 0.770 5.119 4.350 -0.002 0.000 0.299 153 T C -0.415 174.260 174.700 -0.041 0.000 1.093 153 T CA -0.919 61.181 62.100 -0.000 0.000 1.002 153 T CB 1.801 70.686 68.868 0.028 0.000 1.127 153 T HN 0.632 nan 8.240 nan 0.000 0.488 154 A N 1.090 123.897 122.820 -0.022 0.000 2.407 154 A HA 0.545 4.864 4.320 -0.002 0.000 0.248 154 A C -0.006 177.540 177.584 -0.063 0.000 1.082 154 A CA -0.346 51.657 52.037 -0.057 0.000 0.785 154 A CB 0.011 19.004 19.000 -0.011 0.000 1.020 154 A HN 0.879 nan 8.150 nan 0.000 0.489 155 D N 1.210 121.547 120.400 -0.106 0.000 2.432 155 D HA 0.247 4.886 4.640 -0.002 0.000 0.265 155 D C 0.712 176.975 176.300 -0.060 0.000 1.160 155 D CA -0.299 53.655 54.000 -0.076 0.000 0.911 155 D CB 0.411 41.150 40.800 -0.102 0.000 1.052 155 D HN 0.503 nan 8.370 nan 0.000 0.508 156 K N 1.049 121.431 120.400 -0.028 0.000 2.211 156 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 156 K C 1.569 178.166 176.600 -0.005 0.000 1.050 156 K CA 0.961 57.241 56.287 -0.012 0.000 0.945 156 K CB 0.347 32.847 32.500 0.001 0.000 0.732 156 K HN 0.486 nan 8.250 nan 0.000 0.451 157 Q N 0.681 120.478 119.800 -0.005 0.000 2.170 157 Q HA -0.111 4.228 4.340 -0.002 0.000 0.203 157 Q C 0.926 176.928 176.000 0.003 0.000 0.976 157 Q CA 1.214 57.018 55.803 0.002 0.000 0.858 157 Q CB 0.079 28.820 28.738 0.004 0.000 0.907 157 Q HN 0.217 nan 8.270 nan 0.000 0.433 158 K N 0.330 120.726 120.400 -0.007 0.000 2.440 158 K HA 0.141 4.460 4.320 -0.002 0.000 0.206 158 K C -0.381 176.219 176.600 0.002 0.000 1.025 158 K CA -0.202 56.084 56.287 -0.002 0.000 1.135 158 K CB 0.183 32.675 32.500 -0.013 0.000 0.856 158 K HN 0.195 nan 8.250 nan 0.000 0.502 159 N N 1.104 119.806 118.700 0.003 0.000 2.714 159 N HA -0.196 4.543 4.740 -0.002 0.000 0.252 159 N C -0.317 175.208 175.510 0.025 0.000 1.014 159 N CA 0.286 53.354 53.050 0.030 0.000 0.735 159 N CB -0.401 38.125 38.487 0.065 0.000 0.924 159 N HN 0.549 nan 8.380 nan 0.000 0.540 160 G N -0.284 108.433 108.800 -0.140 0.000 2.947 160 G HA2 0.741 4.699 3.960 -0.002 0.000 0.293 160 G HA3 0.741 4.699 3.960 -0.002 0.000 0.293 160 G C -0.745 173.780 174.900 -0.624 0.000 1.243 160 G CA -0.313 44.496 45.100 -0.484 0.000 0.802 160 G HN 0.327 nan 8.290 nan 0.000 0.560 161 I N -3.025 117.080 120.570 -0.775 0.000 3.074 161 I HA 0.847 5.016 4.170 -0.002 0.000 0.310 161 I C -1.232 174.683 176.117 -0.337 0.000 1.153 161 I CA -1.223 59.761 61.300 -0.528 0.000 0.993 161 I CB 2.605 40.209 38.000 -0.661 0.000 1.237 161 I HN 0.331 nan 8.210 nan 0.000 0.443 162 K N 1.895 122.175 120.400 -0.200 0.000 2.385 162 K HA 0.909 5.228 4.320 -0.002 0.000 0.248 162 K C -1.252 175.321 176.600 -0.045 0.000 0.955 162 K CA -0.848 55.355 56.287 -0.139 0.000 0.816 162 K CB 2.452 34.926 32.500 -0.043 0.000 1.250 162 K HN 0.866 nan 8.250 nan 0.000 0.434 163 A N 1.871 124.691 122.820 0.000 0.000 2.556 163 A HA 0.626 4.945 4.320 -0.002 0.000 0.294 163 A C -1.569 176.184 177.584 0.282 0.000 1.091 163 A CA -0.897 51.239 52.037 0.164 0.000 0.704 163 A CB 1.318 20.444 19.000 0.210 0.000 1.300 163 A HN 0.732 nan 8.150 nan 0.000 0.406 164 N N 0.308 119.242 118.700 0.391 0.000 2.260 164 N HA 0.796 5.535 4.740 -0.002 0.000 0.293 164 N C -1.484 174.347 175.510 0.534 0.000 1.058 164 N CA -0.035 53.242 53.050 0.377 0.000 0.824 164 N CB 2.412 41.068 38.487 0.281 0.000 1.551 164 N HN 0.746 nan 8.380 nan 0.000 0.475 165 F N -1.502 118.561 119.950 0.188 0.000 2.770 165 F HA 0.528 5.054 4.527 -0.002 0.000 0.313 165 F C -1.549 174.328 175.800 0.128 0.000 1.154 165 F CA -1.173 56.911 58.000 0.139 0.000 0.923 165 F CB 1.373 40.378 39.000 0.009 0.000 1.301 165 F HN 0.003 nan 8.300 nan 0.000 0.449 166 K N 1.394 121.943 120.400 0.247 0.000 2.292 166 K HA 0.648 4.967 4.320 -0.002 0.000 0.257 166 K C -0.927 175.768 176.600 0.159 0.000 0.940 166 K CA -0.832 55.535 56.287 0.133 0.000 0.811 166 K CB 2.320 34.867 32.500 0.078 0.000 1.120 166 K HN 0.849 nan 8.250 nan 0.000 0.428 167 T N 0.010 114.630 114.554 0.111 0.000 2.912 167 T HA 0.547 4.896 4.350 -0.002 0.000 0.288 167 T C -0.275 174.271 174.700 -0.256 0.000 1.030 167 T CA -1.106 60.973 62.100 -0.035 0.000 1.020 167 T CB 1.370 70.284 68.868 0.076 0.000 1.056 167 T HN 0.471 nan 8.240 nan 0.000 0.480 168 R N 1.396 121.631 120.500 -0.442 0.000 2.476 168 R HA 0.411 4.749 4.340 -0.002 0.000 0.305 168 R C -1.228 174.745 176.300 -0.545 0.000 0.965 168 R CA -0.747 55.133 56.100 -0.367 0.000 0.867 168 R CB 1.383 31.582 30.300 -0.168 0.000 1.176 168 R HN 0.755 nan 8.270 nan 0.000 0.447 169 H N 1.066 120.095 119.070 -0.068 0.000 2.511 169 H HA 0.242 4.797 4.556 -0.002 0.000 0.328 169 H C -0.390 174.917 175.328 -0.035 0.000 1.044 169 H CA -0.925 55.072 56.048 -0.085 0.000 1.212 169 H CB 1.042 30.801 29.762 -0.005 0.000 1.428 169 H HN 0.282 nan 8.280 nan 0.000 0.483 170 N N 2.664 121.395 118.700 0.051 0.000 2.454 170 N HA 0.047 4.786 4.740 -0.002 0.000 0.260 170 N C -0.213 175.336 175.510 0.065 0.000 1.218 170 N CA 0.235 53.310 53.050 0.042 0.000 0.904 170 N CB 0.501 39.006 38.487 0.030 0.000 1.065 170 N HN 0.482 nan 8.380 nan 0.000 0.462 171 I N 1.274 121.875 120.570 0.052 0.000 2.577 171 I HA 0.078 4.247 4.170 -0.002 0.000 0.300 171 I C 1.586 177.727 176.117 0.041 0.000 0.990 171 I CA -0.442 60.886 61.300 0.047 0.000 1.283 171 I CB 1.007 39.030 38.000 0.038 0.000 1.411 171 I HN 0.480 nan 8.210 nan 0.000 0.515 172 E N 1.992 122.216 120.200 0.041 0.000 2.267 172 E HA -0.232 4.117 4.350 -0.002 0.000 0.197 172 E C 0.868 177.486 176.600 0.030 0.000 0.998 172 E CA 1.171 57.595 56.400 0.039 0.000 0.830 172 E CB -0.056 29.668 29.700 0.040 0.000 0.751 172 E HN 0.690 nan 8.360 nan 0.000 0.491 173 D N -0.957 119.458 120.400 0.026 0.000 2.349 173 D HA -0.009 4.630 4.640 -0.002 0.000 0.224 173 D C 1.298 177.609 176.300 0.019 0.000 1.029 173 D CA 0.814 54.826 54.000 0.020 0.000 0.879 173 D CB 0.237 41.047 40.800 0.017 0.000 0.906 173 D HN 0.201 nan 8.370 nan 0.000 0.528 174 G N -0.747 108.066 108.800 0.022 0.000 2.213 174 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.236 174 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.236 174 G C 0.472 175.381 174.900 0.016 0.000 0.991 174 G CA 0.365 45.476 45.100 0.019 0.000 0.629 174 G HN 0.619 nan 8.290 nan 0.000 0.517 175 S N -0.876 114.835 115.700 0.018 0.000 2.632 175 S HA 0.776 5.245 4.470 -0.002 0.000 0.267 175 S C 0.444 175.056 174.600 0.020 0.000 1.193 175 S CA 0.499 58.709 58.200 0.016 0.000 1.003 175 S CB 1.210 64.420 63.200 0.017 0.000 1.073 175 S HN 1.740 nan 8.310 nan 0.000 0.553 176 V N 0.717 120.643 119.914 0.020 0.000 2.841 176 V HA 0.721 4.840 4.120 -0.002 0.000 0.310 176 V C -1.216 174.905 176.094 0.044 0.000 1.090 176 V CA -0.949 61.365 62.300 0.025 0.000 0.930 176 V CB 1.512 33.335 31.823 -0.001 0.000 1.014 176 V HN 0.775 nan 8.190 nan 0.000 0.425 177 Q N 3.092 122.942 119.800 0.084 0.000 2.368 177 Q HA 0.609 4.948 4.340 -0.002 0.000 0.256 177 Q C -1.029 175.064 176.000 0.155 0.000 0.980 177 Q CA -0.384 55.500 55.803 0.136 0.000 0.887 177 Q CB 1.395 30.248 28.738 0.191 0.000 1.221 177 Q HN 0.993 nan 8.270 nan 0.000 0.458 178 L N 3.388 124.667 121.223 0.095 0.000 2.380 178 L HA 0.720 5.059 4.340 -0.002 0.000 0.273 178 L C -1.018 175.873 176.870 0.034 0.000 1.138 178 L CA 0.267 55.131 54.840 0.039 0.000 0.832 178 L CB 1.049 43.108 42.059 0.000 0.000 1.124 178 L HN 0.736 nan 8.230 nan 0.000 0.454 179 A N 4.480 127.275 122.820 -0.042 0.000 2.340 179 A HA 0.463 4.782 4.320 -0.002 0.000 0.297 179 A C -1.041 176.412 177.584 -0.218 0.000 1.195 179 A CA -0.739 51.111 52.037 -0.313 0.000 0.769 179 A CB 0.225 19.013 19.000 -0.352 0.000 1.163 179 A HN 0.709 nan 8.150 nan 0.000 0.472 180 D N 2.024 122.246 120.400 -0.297 0.000 2.277 180 D HA 0.331 4.970 4.640 -0.002 0.000 0.249 180 D C -0.704 175.395 176.300 -0.336 0.000 1.134 180 D CA 0.664 54.543 54.000 -0.201 0.000 0.863 180 D CB 0.806 41.512 40.800 -0.156 0.000 1.143 180 D HN 0.583 nan 8.370 nan 0.000 0.458 181 H N 1.269 120.080 119.070 -0.430 0.000 2.466 181 H HA 0.272 4.826 4.556 -0.002 0.000 0.338 181 H C -0.905 174.280 175.328 -0.239 0.000 1.091 181 H CA -0.564 55.174 56.048 -0.516 0.000 1.207 181 H CB 1.015 29.994 29.762 -1.305 0.000 1.466 181 H HN 0.308 nan 8.280 nan 0.000 0.493 182 Y N 2.298 122.529 120.300 -0.116 0.000 2.364 182 Y HA 0.382 4.931 4.550 -0.002 0.000 0.340 182 Y C -0.874 175.046 175.900 0.034 0.000 0.975 182 Y CA -0.863 57.220 58.100 -0.029 0.000 1.089 182 Y CB 1.549 39.989 38.460 -0.032 0.000 1.192 182 Y HN 0.669 nan 8.280 nan 0.000 0.454 183 Q N 4.821 124.363 119.800 -0.430 0.000 2.372 183 Q HA 0.450 4.789 4.340 -0.002 0.000 0.273 183 Q C -1.915 173.835 176.000 -0.418 0.000 1.078 183 Q CA -0.856 54.797 55.803 -0.250 0.000 0.806 183 Q CB 2.048 30.833 28.738 0.077 0.000 1.332 183 Q HN 0.691 nan 8.270 nan 0.000 0.435 184 Q N 2.690 122.337 119.800 -0.255 0.000 2.305 184 Q HA 0.459 4.798 4.340 -0.002 0.000 0.271 184 Q C -1.721 174.216 176.000 -0.105 0.000 1.046 184 Q CA -0.395 55.279 55.803 -0.216 0.000 0.798 184 Q CB 2.086 30.706 28.738 -0.197 0.000 1.286 184 Q HN 0.826 nan 8.270 nan 0.000 0.435 185 N N 1.428 120.023 118.700 -0.174 0.000 2.258 185 N HA 0.530 5.269 4.740 -0.002 0.000 0.299 185 N C -1.029 174.387 175.510 -0.157 0.000 1.047 185 N CA -0.287 52.688 53.050 -0.125 0.000 0.814 185 N CB 2.229 40.554 38.487 -0.270 0.000 1.413 185 N HN 0.580 nan 8.380 nan 0.000 0.478 186 T N -1.579 113.031 114.554 0.093 0.000 2.912 186 T HA 0.489 4.838 4.350 -0.002 0.000 0.299 186 T C -3.126 171.772 174.700 0.330 0.000 1.052 186 T CA -1.899 60.293 62.100 0.154 0.000 0.996 186 T CB 2.430 71.348 68.868 0.084 0.000 1.070 186 T HN 0.164 nan 8.240 nan 0.000 0.465 187 P HA 0.379 nan 4.420 nan 0.000 0.275 187 P C 0.468 177.870 177.300 0.170 0.000 1.228 187 P CA -0.585 62.676 63.100 0.269 0.000 0.786 187 P CB 1.167 32.982 31.700 0.191 0.000 0.927 188 I N 0.459 121.112 120.570 0.138 0.000 2.585 188 I HA 0.053 4.222 4.170 -0.002 0.000 0.254 188 I C 1.668 177.825 176.117 0.066 0.000 1.129 188 I CA 0.875 62.230 61.300 0.092 0.000 1.455 188 I CB -0.407 37.636 38.000 0.073 0.000 1.111 188 I HN 0.434 nan 8.210 nan 0.000 0.433 189 G N -0.254 108.582 108.800 0.059 0.000 2.532 189 G HA2 0.150 4.109 3.960 -0.002 0.000 0.291 189 G HA3 0.150 4.109 3.960 -0.002 0.000 0.291 189 G C -0.359 174.564 174.900 0.038 0.000 1.349 189 G CA -0.199 44.925 45.100 0.041 0.000 1.038 189 G HN 0.052 nan 8.290 nan 0.000 0.518 190 D N -0.783 119.633 120.400 0.026 0.000 2.440 190 D HA 0.206 4.845 4.640 -0.002 0.000 0.216 190 D C 1.281 177.589 176.300 0.014 0.000 1.150 190 D CA -0.081 53.933 54.000 0.022 0.000 0.832 190 D CB 0.611 41.422 40.800 0.018 0.000 0.992 190 D HN 0.422 nan 8.370 nan 0.000 0.502 191 G N 1.732 110.537 108.800 0.009 0.000 2.599 191 G HA2 0.407 4.365 3.960 -0.002 0.000 0.264 191 G HA3 0.407 4.365 3.960 -0.002 0.000 0.264 191 G C -2.114 172.784 174.900 -0.002 0.000 1.200 191 G CA -0.774 44.325 45.100 -0.001 0.000 0.896 191 G HN -0.070 nan 8.290 nan 0.000 0.536 192 P HA 0.310 nan 4.420 nan 0.000 0.271 192 P C -0.142 177.144 177.300 -0.024 0.000 1.216 192 P CA -0.178 62.917 63.100 -0.008 0.000 0.776 192 P CB 1.345 33.036 31.700 -0.014 0.000 0.881 193 V N 0.300 120.209 119.914 -0.008 0.000 3.046 193 V HA 0.560 4.679 4.120 -0.002 0.000 0.316 193 V C -0.383 175.716 176.094 0.008 0.000 1.104 193 V CA -1.287 60.993 62.300 -0.034 0.000 1.006 193 V CB 1.684 33.501 31.823 -0.010 0.000 1.058 193 V HN 0.281 nan 8.190 nan 0.000 0.440 194 L N 2.662 123.880 121.223 -0.009 0.000 2.276 194 L HA 0.505 4.844 4.340 -0.002 0.000 0.286 194 L C -0.549 176.386 176.870 0.109 0.000 1.061 194 L CA -0.339 54.506 54.840 0.009 0.000 0.807 194 L CB 1.186 43.199 42.059 -0.076 0.000 1.177 194 L HN 0.507 nan 8.230 nan 0.000 0.429 195 L N 6.098 127.366 121.223 0.075 0.000 2.262 195 L HA 0.454 4.793 4.340 -0.002 0.000 0.288 195 L C -1.982 174.949 176.870 0.102 0.000 1.035 195 L CA -1.753 53.130 54.840 0.071 0.000 0.820 195 L CB 1.099 43.184 42.059 0.044 0.000 1.204 195 L HN 0.397 nan 8.230 nan 0.000 0.424 196 P HA 0.234 nan 4.420 nan 0.000 0.279 196 P C -0.988 176.436 177.300 0.206 0.000 1.252 196 P CA -0.635 62.626 63.100 0.269 0.000 0.811 196 P CB 1.191 33.091 31.700 0.334 0.000 1.035 197 D N 0.793 121.294 120.400 0.169 0.000 2.368 197 D HA 0.074 4.713 4.640 -0.002 0.000 0.240 197 D C 0.299 176.642 176.300 0.072 0.000 1.169 197 D CA 0.305 54.311 54.000 0.010 0.000 0.906 197 D CB 0.002 40.712 40.800 -0.150 0.000 1.187 197 D HN 0.240 nan 8.370 nan 0.000 0.435 198 N N 1.949 120.694 118.700 0.074 0.000 2.357 198 N HA 0.039 4.778 4.740 -0.002 0.000 0.257 198 N C 0.118 175.733 175.510 0.176 0.000 1.250 198 N CA 0.579 53.694 53.050 0.108 0.000 0.862 198 N CB 0.139 38.676 38.487 0.084 0.000 1.066 198 N HN 0.471 nan 8.380 nan 0.000 0.468 199 H N -0.686 118.429 119.070 0.076 0.000 2.883 199 H HA 0.390 4.945 4.556 -0.002 0.000 0.277 199 H C -1.365 174.071 175.328 0.180 0.000 1.451 199 H CA -0.886 55.207 56.048 0.074 0.000 1.157 199 H CB 0.652 30.366 29.762 -0.079 0.000 1.851 199 H HN 0.521 nan 8.280 nan 0.000 0.566 200 Y N -0.317 119.950 120.300 -0.055 0.000 2.581 200 Y HA 0.673 5.223 4.550 -0.001 0.000 0.345 200 Y C -1.620 174.172 175.900 -0.179 0.000 1.036 200 Y CA -1.481 56.468 58.100 -0.251 0.000 1.042 200 Y CB 1.627 39.823 38.460 -0.441 0.000 1.289 200 Y HN 0.490 nan 8.280 nan 0.000 0.471 201 L N 3.063 124.201 121.223 -0.142 0.000 2.265 201 L HA 0.417 4.756 4.340 -0.002 0.000 0.289 201 L C 0.152 176.964 176.870 -0.096 0.000 1.033 201 L CA -0.841 53.889 54.840 -0.185 0.000 0.814 201 L CB 1.672 43.618 42.059 -0.187 0.000 1.203 201 L HN 0.812 nan 8.230 nan 0.000 0.423 202 S N 2.350 118.010 115.700 -0.067 0.000 2.422 202 S HA 0.323 4.792 4.470 -0.002 0.000 0.283 202 S C -0.067 174.516 174.600 -0.029 0.000 1.163 202 S CA -0.341 57.872 58.200 0.022 0.000 1.054 202 S CB 0.068 63.309 63.200 0.067 0.000 0.967 202 S HN 0.587 nan 8.310 nan 0.000 0.499 203 T N 5.680 120.209 114.554 -0.043 0.000 2.791 203 T HA 0.447 4.796 4.350 -0.002 0.000 0.288 203 T C -0.766 173.940 174.700 0.010 0.000 0.999 203 T CA -0.526 61.544 62.100 -0.049 0.000 0.952 203 T CB 0.301 69.087 68.868 -0.137 0.000 0.938 203 T HN 0.674 nan 8.240 nan 0.000 0.444 204 C N 3.292 122.622 119.300 0.050 0.000 2.301 204 C HA 0.780 5.239 4.460 -0.002 0.000 0.323 204 C C 0.470 175.499 174.990 0.065 0.000 1.265 204 C CA -0.909 58.165 59.018 0.094 0.000 1.503 204 C CB 0.106 27.930 27.740 0.140 0.000 2.195 204 C HN 0.877 nan 8.230 nan 0.000 0.477 205 S N 1.499 117.214 115.700 0.025 0.000 2.536 205 S HA 0.908 5.377 4.470 -0.002 0.000 0.298 205 S C -0.477 174.128 174.600 0.009 0.000 1.083 205 S CA -0.480 57.666 58.200 -0.090 0.000 0.995 205 S CB 1.808 64.745 63.200 -0.439 0.000 1.058 205 S HN 1.050 nan 8.310 nan 0.000 0.488 206 A N 2.677 125.488 122.820 -0.016 0.000 2.381 206 A HA 0.737 5.056 4.320 -0.002 0.000 0.299 206 A C -1.055 176.512 177.584 -0.028 0.000 1.049 206 A CA -0.666 51.382 52.037 0.018 0.000 0.715 206 A CB 0.665 19.696 19.000 0.052 0.000 1.222 206 A HN 0.751 nan 8.150 nan 0.000 0.428 207 L N 2.184 123.371 121.223 -0.060 0.000 2.322 207 L HA 0.785 5.124 4.340 -0.002 0.000 0.279 207 L C 0.591 177.462 176.870 0.002 0.000 1.036 207 L CA -0.445 54.315 54.840 -0.133 0.000 0.807 207 L CB 1.804 43.558 42.059 -0.510 0.000 1.226 207 L HN 0.912 nan 8.230 nan 0.000 0.433 208 S N 1.087 116.864 115.700 0.129 0.000 2.705 208 S HA 0.682 5.151 4.470 -0.002 0.000 0.280 208 S C -1.297 173.428 174.600 0.208 0.000 1.174 208 S CA -1.137 57.189 58.200 0.210 0.000 0.823 208 S CB 2.527 65.788 63.200 0.101 0.000 1.162 208 S HN 0.383 nan 8.310 nan 0.000 0.487 209 K N 1.171 121.644 120.400 0.121 0.000 2.316 209 K HA 0.459 4.778 4.320 -0.002 0.000 0.251 209 K C -1.561 175.148 176.600 0.182 0.000 0.934 209 K CA -0.527 55.816 56.287 0.094 0.000 0.802 209 K CB 1.747 34.213 32.500 -0.056 0.000 1.171 209 K HN 0.800 nan 8.250 nan 0.000 0.426 210 D N 3.883 124.479 120.400 0.326 0.000 2.325 210 D HA 0.096 4.735 4.640 -0.002 0.000 0.251 210 D C -1.394 174.927 176.300 0.034 0.000 1.196 210 D CA -1.912 52.125 54.000 0.062 0.000 0.866 210 D CB 1.150 41.875 40.800 -0.125 0.000 1.101 210 D HN 0.119 nan 8.370 nan 0.000 0.476 211 P HA -0.058 nan 4.420 nan 0.000 0.226 211 P C 0.044 177.337 177.300 -0.012 0.000 1.153 211 P CA 0.751 63.859 63.100 0.013 0.000 0.777 211 P CB 0.247 31.952 31.700 0.008 0.000 0.794 212 N N -0.578 118.096 118.700 -0.043 0.000 2.270 212 N HA 0.027 4.766 4.740 -0.002 0.000 0.198 212 N C 0.185 175.641 175.510 -0.091 0.000 1.117 212 N CA -0.086 52.931 53.050 -0.055 0.000 0.845 212 N CB 0.038 38.494 38.487 -0.052 0.000 0.980 212 N HN 0.061 nan 8.380 nan 0.000 0.486 213 E N 1.197 121.307 120.200 -0.151 0.000 2.109 213 E HA 0.180 4.529 4.350 -0.002 0.000 0.278 213 E C 0.049 176.580 176.600 -0.115 0.000 0.954 213 E CA -0.218 56.031 56.400 -0.252 0.000 0.779 213 E CB 0.730 30.010 29.700 -0.700 0.000 1.093 213 E HN 0.007 nan 8.360 nan 0.000 0.401 214 K N 3.004 123.373 120.400 -0.052 0.000 2.356 214 K HA 0.190 4.509 4.320 -0.002 0.000 0.195 214 K C 0.330 176.961 176.600 0.053 0.000 1.037 214 K CA 0.068 56.361 56.287 0.011 0.000 1.014 214 K CB 0.363 32.864 32.500 0.002 0.000 0.815 214 K HN 0.302 nan 8.250 nan 0.000 0.507 215 R N 1.610 122.139 120.500 0.048 0.000 2.679 215 R HA 0.026 4.365 4.340 -0.002 0.000 0.269 215 R C -0.181 176.264 176.300 0.243 0.000 1.076 215 R CA -0.425 55.741 56.100 0.110 0.000 1.160 215 R CB 0.305 30.657 30.300 0.086 0.000 1.054 215 R HN -0.040 nan 8.270 nan 0.000 0.507 216 D N 1.485 122.036 120.400 0.252 0.000 2.383 216 D HA 0.062 4.701 4.640 -0.002 0.000 0.252 216 D C -0.715 175.898 176.300 0.522 0.000 1.166 216 D CA 0.463 54.671 54.000 0.347 0.000 0.879 216 D CB 0.290 41.258 40.800 0.280 0.000 1.164 216 D HN 0.565 nan 8.370 nan 0.000 0.462 217 H N 0.770 119.950 119.070 0.183 0.000 2.981 217 H HA 0.598 5.154 4.556 -0.001 0.000 0.327 217 H C -1.459 173.362 175.328 -0.845 0.000 1.342 217 H CA -1.248 54.671 56.048 -0.216 0.000 1.123 217 H CB 1.018 30.714 29.762 -0.110 0.000 1.851 217 H HN 0.297 nan 8.280 nan 0.000 0.531 218 M N 2.374 121.446 119.600 -0.881 0.000 2.277 218 M HA 0.522 5.001 4.480 -0.002 0.000 0.282 218 M C -2.107 174.126 176.300 -0.111 0.000 1.074 218 M CA -0.860 54.066 55.300 -0.624 0.000 0.954 218 M CB 2.131 34.221 32.600 -0.850 0.000 1.672 218 M HN 0.530 nan 8.290 nan 0.000 0.471 219 V N 5.281 125.196 119.914 0.001 0.000 2.394 219 V HA 0.552 4.671 4.120 -0.002 0.000 0.282 219 V C -0.849 175.251 176.094 0.010 0.000 1.031 219 V CA -0.700 61.603 62.300 0.005 0.000 0.881 219 V CB 1.463 33.304 31.823 0.029 0.000 0.982 219 V HN 0.764 nan 8.190 nan 0.000 0.451 220 L N 6.359 127.574 121.223 -0.014 0.000 2.362 220 L HA 0.747 5.086 4.340 -0.002 0.000 0.275 220 L C -1.081 175.734 176.870 -0.092 0.000 0.998 220 L CA -0.425 54.405 54.840 -0.017 0.000 0.820 220 L CB 1.660 43.779 42.059 0.100 0.000 1.270 220 L HN 0.608 nan 8.230 nan 0.000 0.415 221 L N 4.549 125.707 121.223 -0.108 0.000 2.333 221 L HA 0.676 5.014 4.340 -0.002 0.000 0.280 221 L C -0.979 175.749 176.870 -0.237 0.000 1.004 221 L CA 0.132 54.858 54.840 -0.189 0.000 0.820 221 L CB 1.519 43.511 42.059 -0.111 0.000 1.247 221 L HN 0.826 nan 8.230 nan 0.000 0.416 222 E N 3.817 123.771 120.200 -0.410 0.000 2.308 222 E HA 0.507 4.856 4.350 -0.002 0.000 0.275 222 E C -1.946 174.334 176.600 -0.534 0.000 0.890 222 E CA -0.544 55.661 56.400 -0.324 0.000 0.754 222 E CB 1.367 30.945 29.700 -0.202 0.000 1.207 222 E HN 0.496 nan 8.360 nan 0.000 0.426 223 F N 2.721 122.655 119.950 -0.027 0.000 2.493 223 F HA 0.500 5.026 4.527 -0.002 0.000 0.329 223 F C -0.629 175.153 175.800 -0.031 0.000 1.126 223 F CA -0.740 57.253 58.000 -0.011 0.000 0.937 223 F CB 1.947 40.948 39.000 0.001 0.000 1.146 223 F HN 0.125 nan 8.300 nan 0.000 0.442 224 V N 2.286 122.274 119.914 0.123 0.000 2.577 224 V HA 0.611 4.730 4.120 -0.002 0.000 0.303 224 V C -0.647 175.440 176.094 -0.011 0.000 1.042 224 V CA -0.624 61.684 62.300 0.013 0.000 0.872 224 V CB 2.091 33.885 31.823 -0.049 0.000 0.998 224 V HN 0.791 nan 8.190 nan 0.000 0.423 225 T N 3.577 118.088 114.554 -0.071 0.000 2.879 225 T HA 0.686 5.035 4.350 -0.002 0.000 0.290 225 T C 0.071 174.606 174.700 -0.275 0.000 0.993 225 T CA -0.315 61.703 62.100 -0.137 0.000 0.975 225 T CB 1.759 70.578 68.868 -0.081 0.000 0.981 225 T HN 0.960 nan 8.240 nan 0.000 0.439 226 A N 2.463 125.014 122.820 -0.449 0.000 2.440 226 A HA 0.815 5.134 4.320 -0.002 0.000 0.251 226 A C 0.392 177.690 177.584 -0.476 0.000 1.089 226 A CA -0.200 51.478 52.037 -0.598 0.000 0.779 226 A CB -0.036 18.217 19.000 -1.246 0.000 1.022 226 A HN 1.219 nan 8.150 nan 0.000 0.492 227 A N 0.489 122.956 122.820 -0.588 0.000 2.568 227 A HA 0.817 5.136 4.320 -0.002 0.000 0.291 227 A C 0.688 177.901 177.584 -0.619 0.000 1.159 227 A CA -0.031 51.642 52.037 -0.607 0.000 0.679 227 A CB 0.203 18.773 19.000 -0.718 0.000 1.285 227 A HN 2.631 nan 8.150 nan 0.000 0.428 228 G N -1.378 107.262 108.800 -0.267 0.000 2.157 228 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.239 228 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.239 228 G C -0.146 174.814 174.900 0.099 0.000 0.982 228 G CA 0.357 45.516 45.100 0.099 0.000 0.650 228 G HN 1.088 nan 8.290 nan 0.000 0.527 229 I N 1.888 122.492 120.570 0.057 0.000 2.499 229 I HA 0.430 4.599 4.170 -0.002 0.000 0.288 229 I C 0.810 177.071 176.117 0.241 0.000 1.048 229 I CA -0.456 60.911 61.300 0.111 0.000 1.062 229 I CB 2.106 40.135 38.000 0.048 0.000 1.238 229 I HN 0.226 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.645 114.554 0.152 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.128 62.100 0.046 0.000 1.349 230 T CB 0.000 68.875 68.868 0.012 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658