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 1yar_1_P DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 R N 1.674 122.179 120.500 0.009 0.000 2.066 5 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 5 R C 1.897 178.204 176.300 0.011 0.000 1.131 5 R CA 1.723 57.829 56.100 0.010 0.000 0.955 5 R CB -0.326 29.979 30.300 0.009 0.000 0.851 5 R HN 0.689 nan 8.270 nan 0.000 0.432 6 A N 1.615 124.441 122.820 0.010 0.000 1.908 6 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 6 A C 2.423 180.015 177.584 0.013 0.000 1.181 6 A CA 1.807 53.850 52.037 0.011 0.000 0.627 6 A CB -0.752 18.253 19.000 0.008 0.000 0.818 6 A HN 0.408 nan 8.150 nan 0.000 0.445 7 A N -0.266 122.561 122.820 0.012 0.000 1.883 7 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 7 A C 2.183 179.778 177.584 0.018 0.000 1.186 7 A CA 1.572 53.617 52.037 0.014 0.000 0.624 7 A CB -0.659 18.348 19.000 0.012 0.000 0.822 7 A HN 0.486 nan 8.150 nan 0.000 0.444 8 L N -0.746 120.487 121.223 0.017 0.000 2.042 8 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 8 L C 2.492 179.377 176.870 0.024 0.000 1.076 8 L CA 1.378 56.231 54.840 0.020 0.000 0.749 8 L CB -0.484 41.586 42.059 0.018 0.000 0.893 8 L HN 0.398 nan 8.230 nan 0.000 0.432 9 I N -0.930 119.653 120.570 0.022 0.000 2.252 9 I HA -0.275 3.892 4.170 -0.005 0.000 0.245 9 I C 2.646 178.781 176.117 0.030 0.000 1.102 9 I CA 0.851 62.165 61.300 0.024 0.000 1.385 9 I CB -0.156 37.856 38.000 0.019 0.000 1.064 9 I HN 0.264 nan 8.210 nan 0.000 0.414 10 Q N 1.239 121.054 119.800 0.026 0.000 2.084 10 Q HA -0.196 4.141 4.340 -0.005 0.000 0.202 10 Q C 1.902 177.923 176.000 0.035 0.000 0.978 10 Q CA 1.775 57.595 55.803 0.028 0.000 0.844 10 Q CB -0.242 28.509 28.738 0.021 0.000 0.898 10 Q HN 0.399 nan 8.270 nan 0.000 0.426 11 N N -0.231 118.490 118.700 0.034 0.000 2.104 11 N HA -0.150 4.588 4.740 -0.005 0.000 0.190 11 N C 1.702 177.250 175.510 0.064 0.000 1.024 11 N CA 1.148 54.222 53.050 0.040 0.000 0.853 11 N CB -0.397 38.111 38.487 0.035 0.000 1.008 11 N HN 0.272 nan 8.380 nan 0.000 0.424 12 L N 0.835 122.100 121.223 0.070 0.000 1.989 12 L HA -0.159 4.178 4.340 -0.005 0.000 0.211 12 L C 2.455 179.406 176.870 0.134 0.000 1.071 12 L CA 1.389 56.291 54.840 0.103 0.000 0.749 12 L CB -0.241 41.856 42.059 0.063 0.000 0.890 12 L HN 0.172 nan 8.230 nan 0.000 0.431 13 R N -0.444 120.110 120.500 0.090 0.000 2.115 13 R HA -0.135 4.202 4.340 -0.005 0.000 0.230 13 R C 1.843 178.194 176.300 0.085 0.000 1.111 13 R CA 1.242 57.396 56.100 0.091 0.000 0.976 13 R CB -0.340 29.996 30.300 0.060 0.000 0.870 13 R HN 0.377 nan 8.270 nan 0.000 0.445 14 D N 0.180 120.616 120.400 0.060 0.000 2.144 14 D HA -0.089 4.548 4.640 -0.005 0.000 0.199 14 D C 1.807 178.114 176.300 0.013 0.000 0.984 14 D CA 1.273 55.293 54.000 0.033 0.000 0.834 14 D CB -0.062 40.750 40.800 0.021 0.000 0.955 14 D HN 0.057 nan 8.370 nan 0.000 0.465 15 S N -0.659 115.061 115.700 0.033 0.000 2.371 15 S HA -0.087 4.380 4.470 -0.005 0.000 0.224 15 S C 0.342 174.798 174.600 -0.240 0.000 1.029 15 S CA 0.612 58.767 58.200 -0.076 0.000 0.978 15 S CB -0.045 63.157 63.200 0.004 0.000 0.833 15 S HN 0.254 nan 8.310 nan 0.000 0.466 16 Y N 2.250 122.554 120.300 0.006 0.000 2.575 16 Y HA 0.399 4.946 4.550 -0.005 0.000 0.326 16 Y C 0.684 176.593 175.900 0.016 0.000 0.979 16 Y CA -0.969 57.135 58.100 0.005 0.000 1.286 16 Y CB 0.623 39.086 38.460 0.006 0.000 1.093 16 Y HN 0.080 nan 8.280 nan 0.000 0.501 17 T N -2.604 112.004 114.554 0.090 0.000 2.919 17 T HA 0.224 4.571 4.350 -0.005 0.000 0.282 17 T C 1.072 175.828 174.700 0.093 0.000 1.020 17 T CA -0.746 61.403 62.100 0.081 0.000 0.994 17 T CB 1.621 70.511 68.868 0.037 0.000 1.180 17 T HN 0.479 nan 8.240 nan 0.000 0.566 18 E N 0.270 120.530 120.200 0.100 0.000 2.160 18 E HA -0.145 4.202 4.350 -0.005 0.000 0.195 18 E C 1.887 178.533 176.600 0.077 0.000 0.991 18 E CA 1.629 58.102 56.400 0.122 0.000 0.810 18 E CB -0.716 29.049 29.700 0.108 0.000 0.742 18 E HN 0.786 nan 8.360 nan 0.000 0.466 19 T N 0.405 114.979 114.554 0.034 0.000 2.720 19 T HA -0.123 4.224 4.350 -0.005 0.000 0.268 19 T C 2.044 176.750 174.700 0.011 0.000 1.037 19 T CA 1.570 63.693 62.100 0.037 0.000 1.144 19 T CB -0.209 68.662 68.868 0.006 0.000 0.864 19 T HN 0.132 nan 8.240 nan 0.000 0.444 20 S N 1.808 117.499 115.700 -0.014 0.000 2.370 20 S HA -0.140 4.327 4.470 -0.005 0.000 0.226 20 S C 2.545 177.089 174.600 -0.093 0.000 1.033 20 S CA 1.511 59.677 58.200 -0.057 0.000 1.011 20 S CB -0.443 62.733 63.200 -0.038 0.000 0.852 20 S HN 0.760 nan 8.310 nan 0.000 0.457 21 S N 1.362 117.027 115.700 -0.058 0.000 2.377 21 S HA 0.013 4.480 4.470 -0.005 0.000 0.223 21 S C 1.642 176.006 174.600 -0.393 0.000 1.030 21 S CA 0.529 58.606 58.200 -0.206 0.000 0.970 21 S CB -0.771 62.398 63.200 -0.051 0.000 0.830 21 S HN 0.415 nan 8.310 nan 0.000 0.473 22 F N 3.419 123.157 119.950 -0.353 0.000 2.171 22 F HA 0.083 4.607 4.527 -0.005 0.000 0.300 22 F C 2.486 178.087 175.800 -0.330 0.000 1.090 22 F CA 0.522 58.301 58.000 -0.370 0.000 1.293 22 F CB -0.983 37.877 39.000 -0.234 0.000 1.013 22 F HN 0.275 nan 8.300 nan 0.000 0.486 23 A N -0.197 122.410 122.820 -0.354 0.000 1.908 23 A HA -0.141 4.177 4.320 -0.005 0.000 0.218 23 A C 2.362 179.676 177.584 -0.449 0.000 1.181 23 A CA 2.002 53.803 52.037 -0.394 0.000 0.627 23 A CB -1.392 17.475 19.000 -0.221 0.000 0.818 23 A HN 0.263 nan 8.150 nan 0.000 0.445 24 V N 0.517 120.133 119.914 -0.497 0.000 2.295 24 V HA -0.260 3.857 4.120 -0.005 0.000 0.246 24 V C 2.441 178.027 176.094 -0.847 0.000 1.049 24 V CA 1.843 63.726 62.300 -0.696 0.000 1.024 24 V CB -0.653 30.669 31.823 -0.835 0.000 0.648 24 V HN 0.520 nan 8.190 nan 0.000 0.447 25 I N 0.016 120.115 120.570 -0.785 0.000 2.226 25 I HA -0.212 3.955 4.170 -0.005 0.000 0.245 25 I C 2.537 178.434 176.117 -0.366 0.000 1.100 25 I CA 1.598 62.566 61.300 -0.553 0.000 1.374 25 I CB -1.196 36.495 38.000 -0.515 0.000 1.057 25 I HN 0.491 nan 8.210 nan 0.000 0.413 26 E N 0.252 120.119 120.200 -0.555 0.000 2.077 26 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 26 E C 2.038 178.509 176.600 -0.215 0.000 0.989 26 E CA 1.344 57.480 56.400 -0.440 0.000 0.800 26 E CB -0.041 29.294 29.700 -0.609 0.000 0.746 26 E HN 0.353 nan 8.360 nan 0.000 0.452 27 E N 0.448 120.525 120.200 -0.205 0.000 2.051 27 E HA -0.190 4.157 4.350 -0.005 0.000 0.192 27 E C 1.594 178.264 176.600 0.117 0.000 0.991 27 E CA 1.230 57.594 56.400 -0.060 0.000 0.799 27 E CB -0.306 29.347 29.700 -0.080 0.000 0.748 27 E HN 0.259 nan 8.360 nan 0.000 0.449 28 W N 0.761 121.986 121.300 -0.126 0.000 2.338 28 W HA -0.013 4.644 4.660 -0.005 0.000 0.304 28 W C 2.459 178.934 176.519 -0.073 0.000 1.212 28 W CA 1.464 58.755 57.345 -0.090 0.000 1.264 28 W CB -1.302 28.103 29.460 -0.093 0.000 1.142 28 W HN 0.271 nan 8.180 nan 0.000 0.512 29 A N -0.788 122.120 122.820 0.147 0.000 2.121 29 A HA 0.230 4.547 4.320 -0.005 0.000 0.218 29 A C 1.903 179.508 177.584 0.035 0.000 1.154 29 A CA 2.065 54.144 52.037 0.070 0.000 0.679 29 A CB -0.588 18.431 19.000 0.033 0.000 0.795 29 A HN 0.127 nan 8.150 nan 0.000 0.458 30 A N -1.416 121.420 122.820 0.027 0.000 2.195 30 A HA 0.513 4.830 4.320 -0.005 0.000 0.212 30 A C 2.203 179.796 177.584 0.015 0.000 2.368 30 A CA 0.880 52.922 52.037 0.009 0.000 1.424 30 A CB -1.172 17.821 19.000 -0.012 0.000 1.095 30 A HN 0.631 nan 8.150 nan 0.000 0.516 31 G N -0.555 108.253 108.800 0.014 0.000 2.442 31 G HA2 -0.124 3.834 3.960 -0.005 0.000 0.219 31 G HA3 -0.124 3.834 3.960 -0.005 0.000 0.219 31 G C 1.435 176.346 174.900 0.018 0.000 1.141 31 G CA 2.027 47.135 45.100 0.013 0.000 0.763 31 G HN 0.472 nan 8.290 nan 0.000 0.554 32 T N 1.361 115.940 114.554 0.040 0.000 2.674 32 T HA -0.054 4.294 4.350 -0.005 0.000 0.265 32 T C 2.430 177.112 174.700 -0.030 0.000 1.039 32 T CA 1.057 63.161 62.100 0.006 0.000 1.150 32 T CB -0.272 68.597 68.868 0.002 0.000 0.864 32 T HN 0.157 nan 8.240 nan 0.000 0.427 33 L N 0.700 121.910 121.223 -0.022 0.000 2.083 33 L HA -0.164 4.174 4.340 -0.005 0.000 0.209 33 L C 2.886 179.749 176.870 -0.013 0.000 1.083 33 L CA 1.370 56.194 54.840 -0.027 0.000 0.752 33 L CB -0.576 41.475 42.059 -0.014 0.000 0.899 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 Q N -0.483 119.315 119.800 -0.004 0.000 2.084 34 Q HA -0.257 4.080 4.340 -0.005 0.000 0.202 34 Q C 2.131 178.131 176.000 0.001 0.000 0.978 34 Q CA 1.622 57.424 55.803 -0.001 0.000 0.844 34 Q CB -0.079 28.660 28.738 0.001 0.000 0.898 34 Q HN 0.305 nan 8.270 nan 0.000 0.426 35 E N 1.133 121.333 120.200 0.001 0.000 2.077 35 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 35 E C 1.645 178.255 176.600 0.016 0.000 0.989 35 E CA 1.173 57.577 56.400 0.007 0.000 0.800 35 E CB -0.209 29.493 29.700 0.003 0.000 0.746 35 E HN 0.360 nan 8.360 nan 0.000 0.452 36 I N 0.408 120.983 120.570 0.009 0.000 2.163 36 I HA -0.253 3.914 4.170 -0.005 0.000 0.243 36 I C 2.478 178.604 176.117 0.016 0.000 1.085 36 I CA 1.666 62.981 61.300 0.026 0.000 1.347 36 I CB -0.401 37.602 38.000 0.005 0.000 1.044 36 I HN 0.185 nan 8.210 nan 0.000 0.408 37 E N 1.479 121.680 120.200 0.002 0.000 2.118 37 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 37 E C 2.179 178.778 176.600 -0.001 0.000 0.992 37 E CA 1.697 58.095 56.400 -0.004 0.000 0.804 37 E CB -0.466 29.230 29.700 -0.005 0.000 0.741 37 E HN 0.425 nan 8.360 nan 0.000 0.458 38 G N 0.581 109.384 108.800 0.005 0.000 2.418 38 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.217 38 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.217 38 G C 1.658 176.564 174.900 0.010 0.000 1.158 38 G CA 1.041 46.145 45.100 0.007 0.000 0.771 38 G HN 0.336 nan 8.290 nan 0.000 0.545 39 I N 1.343 121.925 120.570 0.021 0.000 2.252 39 I HA -0.138 4.029 4.170 -0.005 0.000 0.245 39 I C 3.277 179.389 176.117 -0.009 0.000 1.102 39 I CA 0.922 62.237 61.300 0.026 0.000 1.385 39 I CB -0.194 37.855 38.000 0.082 0.000 1.064 39 I HN 0.232 nan 8.210 nan 0.000 0.414 40 A N 1.687 124.495 122.820 -0.020 0.000 1.908 40 A HA -0.273 4.044 4.320 -0.005 0.000 0.218 40 A C 2.336 179.898 177.584 -0.035 0.000 1.181 40 A CA 2.280 54.289 52.037 -0.046 0.000 0.627 40 A CB -0.592 18.382 19.000 -0.043 0.000 0.818 40 A HN 0.557 nan 8.150 nan 0.000 0.445 41 K N -0.391 119.998 120.400 -0.019 0.000 2.103 41 K HA 0.177 4.494 4.320 -0.005 0.000 0.204 41 K C 1.991 178.588 176.600 -0.005 0.000 1.052 41 K CA 1.332 57.612 56.287 -0.011 0.000 0.945 41 K CB -0.464 32.032 32.500 -0.006 0.000 0.722 41 K HN 0.213 nan 8.250 nan 0.000 0.443 42 A N 1.508 124.327 122.820 -0.002 0.000 1.933 42 A HA -0.006 4.311 4.320 -0.005 0.000 0.218 42 A C 2.496 180.081 177.584 0.002 0.000 1.175 42 A CA 1.676 53.715 52.037 0.004 0.000 0.628 42 A CB -0.920 18.085 19.000 0.007 0.000 0.814 42 A HN 0.523 nan 8.150 nan 0.000 0.444 43 A N -0.053 122.760 122.820 -0.012 0.000 1.877 43 A HA 0.153 4.470 4.320 -0.005 0.000 0.216 43 A C 2.523 180.113 177.584 0.011 0.000 1.186 43 A CA 2.132 54.159 52.037 -0.017 0.000 0.620 43 A CB -1.068 17.894 19.000 -0.064 0.000 0.822 43 A HN 1.061 nan 8.150 nan 0.000 0.443 44 A N 0.781 123.597 122.820 -0.007 0.000 1.902 44 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 44 A C 1.966 179.583 177.584 0.055 0.000 1.181 44 A CA 1.789 53.829 52.037 0.005 0.000 0.623 44 A CB -0.681 18.306 19.000 -0.022 0.000 0.818 44 A HN 0.786 nan 8.150 nan 0.000 0.443 45 E N -0.109 120.113 120.200 0.037 0.000 2.107 45 E HA 0.029 4.376 4.350 -0.005 0.000 0.191 45 E C 2.015 178.646 176.600 0.051 0.000 0.982 45 E CA 0.910 57.335 56.400 0.041 0.000 0.809 45 E CB -0.447 29.267 29.700 0.024 0.000 0.756 45 E HN 0.470 nan 8.360 nan 0.000 0.459 46 A N 2.023 124.874 122.820 0.051 0.000 1.972 46 A HA -0.223 4.094 4.320 -0.005 0.000 0.219 46 A C 2.185 179.810 177.584 0.068 0.000 1.169 46 A CA 1.570 53.636 52.037 0.048 0.000 0.635 46 A CB -0.950 18.070 19.000 0.032 0.000 0.810 46 A HN 0.441 nan 8.150 nan 0.000 0.446 47 H N -0.114 118.956 119.070 -0.000 0.000 2.353 47 H HA -0.115 4.438 4.556 -0.004 0.000 0.300 47 H C 2.285 177.618 175.328 0.008 0.000 1.090 47 H CA 1.760 57.809 56.048 0.001 0.000 1.327 47 H CB -0.380 29.373 29.762 -0.015 0.000 1.383 47 H HN 0.422 nan 8.280 nan 0.000 0.508 48 G N 0.314 109.184 108.800 0.117 0.000 2.442 48 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.219 48 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.219 48 G C 1.959 176.865 174.900 0.010 0.000 1.141 48 G CA 1.012 46.151 45.100 0.065 0.000 0.763 48 G HN 0.346 nan 8.290 nan 0.000 0.554 49 V N 1.134 121.057 119.914 0.014 0.000 2.295 49 V HA -0.155 3.962 4.120 -0.005 0.000 0.246 49 V C 2.806 178.910 176.094 0.016 0.000 1.049 49 V CA 1.709 64.019 62.300 0.017 0.000 1.024 49 V CB -0.387 31.452 31.823 0.027 0.000 0.648 49 V HN 0.403 nan 8.190 nan 0.000 0.447 50 I N -0.398 120.167 120.570 -0.008 0.000 2.226 50 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 50 I C 2.707 178.784 176.117 -0.066 0.000 1.100 50 I CA 1.657 62.959 61.300 0.003 0.000 1.374 50 I CB -0.491 37.477 38.000 -0.054 0.000 1.057 50 I HN 0.198 nan 8.210 nan 0.000 0.413 51 R N 1.238 121.648 120.500 -0.151 0.000 2.091 51 R HA -0.168 4.169 4.340 -0.005 0.000 0.238 51 R C 1.190 177.464 176.300 -0.044 0.000 1.136 51 R CA 1.675 57.697 56.100 -0.129 0.000 0.959 51 R CB -0.149 30.081 30.300 -0.117 0.000 0.856 51 R HN 0.334 nan 8.270 nan 0.000 0.437 52 N N 0.380 119.071 118.700 -0.014 0.000 2.413 52 N HA 0.039 4.776 4.740 -0.005 0.000 0.207 52 N C -0.902 174.628 175.510 0.034 0.000 1.206 52 N CA 0.291 53.347 53.050 0.010 0.000 0.832 52 N CB 0.807 39.301 38.487 0.013 0.000 1.037 52 N HN 0.030 nan 8.380 nan 0.000 0.467 53 S N -0.585 115.151 115.700 0.060 0.000 2.501 53 S HA 0.439 4.906 4.470 -0.005 0.000 0.301 53 S C 0.060 174.754 174.600 0.156 0.000 1.096 53 S CA -0.632 57.645 58.200 0.127 0.000 1.063 53 S CB 2.132 65.476 63.200 0.240 0.000 1.042 53 S HN -0.004 nan 8.310 nan 0.000 0.494 54 T N 3.232 117.877 114.554 0.151 0.000 2.767 54 T HA 0.427 4.774 4.350 -0.005 0.000 0.284 54 T C -1.092 173.758 174.700 0.249 0.000 0.973 54 T CA -0.192 62.003 62.100 0.158 0.000 0.996 54 T CB 0.135 69.051 68.868 0.079 0.000 0.927 54 T HN 0.380 nan 8.240 nan 0.000 0.456 55 Y N 1.549 121.847 120.300 -0.003 0.000 2.334 55 Y HA 0.649 5.196 4.550 -0.005 0.000 0.328 55 Y C 0.848 176.747 175.900 -0.001 0.000 1.130 55 Y CA -0.608 57.491 58.100 -0.001 0.000 1.163 55 Y CB 1.500 39.961 38.460 0.001 0.000 1.207 55 Y HN 0.839 nan 8.280 nan 0.000 0.471 56 G N 1.747 110.585 108.800 0.063 0.000 3.105 56 G HA2 0.260 4.217 3.960 -0.005 0.000 0.277 56 G HA3 0.260 4.217 3.960 -0.005 0.000 0.277 56 G C 0.365 175.270 174.900 0.009 0.000 1.375 56 G CA -0.857 44.264 45.100 0.037 0.000 0.962 56 G HN 0.557 nan 8.290 nan 0.000 0.541 57 R N -0.711 119.792 120.500 0.005 0.000 2.139 57 R HA -0.129 4.208 4.340 -0.005 0.000 0.243 57 R C 2.515 178.798 176.300 -0.028 0.000 1.145 57 R CA 1.990 58.088 56.100 -0.003 0.000 0.976 57 R CB -0.511 29.787 30.300 -0.003 0.000 0.866 57 R HN 0.492 nan 8.270 nan 0.000 0.449 58 A N 0.610 123.401 122.820 -0.047 0.000 1.940 58 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 58 A C 1.967 179.490 177.584 -0.102 0.000 1.176 58 A CA 1.438 53.435 52.037 -0.067 0.000 0.631 58 A CB -0.345 18.613 19.000 -0.072 0.000 0.814 58 A HN 0.360 nan 8.150 nan 0.000 0.446 59 Q N -0.561 119.142 119.800 -0.162 0.000 2.291 59 Q HA 0.101 4.438 4.340 -0.005 0.000 0.205 59 Q C 2.014 177.951 176.000 -0.104 0.000 0.970 59 Q CA 1.322 56.972 55.803 -0.254 0.000 0.876 59 Q CB -0.535 27.814 28.738 -0.649 0.000 0.935 59 Q HN 0.674 nan 8.270 nan 0.000 0.455 60 A N 0.214 123.007 122.820 -0.044 0.000 2.169 60 A HA -0.065 4.252 4.320 -0.005 0.000 0.212 60 A C 1.383 178.950 177.584 -0.029 0.000 1.153 60 A CA 0.607 52.635 52.037 -0.015 0.000 0.756 60 A CB -0.002 18.999 19.000 0.002 0.000 0.813 60 A HN 0.315 nan 8.150 nan 0.000 0.471 61 E N -0.924 119.253 120.200 -0.038 0.000 2.474 61 E HA 0.067 4.415 4.350 -0.005 0.000 0.194 61 E C 0.139 176.720 176.600 -0.033 0.000 1.041 61 E CA 0.233 56.614 56.400 -0.033 0.000 0.874 61 E CB 0.169 29.850 29.700 -0.032 0.000 0.914 61 E HN 0.412 nan 8.360 nan 0.000 0.498 62 K N 0.595 120.973 120.400 -0.038 0.000 2.498 62 K HA 0.241 4.558 4.320 -0.005 0.000 0.254 62 K C -1.309 175.279 176.600 -0.018 0.000 0.933 62 K CA -0.466 55.804 56.287 -0.028 0.000 0.806 62 K CB 2.006 34.487 32.500 -0.031 0.000 1.301 62 K HN -0.246 nan 8.250 nan 0.000 0.432 63 S N 5.148 120.846 115.700 -0.003 0.000 2.465 63 S HA 0.342 4.809 4.470 -0.005 0.000 0.279 63 S C -2.410 172.228 174.600 0.063 0.000 1.201 63 S CA -1.096 57.122 58.200 0.031 0.000 1.053 63 S CB 0.648 63.863 63.200 0.025 0.000 0.953 63 S HN 0.525 nan 8.310 nan 0.000 0.488 64 P HA 0.157 nan 4.420 nan 0.000 0.270 64 P C 0.118 177.462 177.300 0.072 0.000 1.242 64 P CA -0.070 63.076 63.100 0.076 0.000 0.768 64 P CB 0.545 32.303 31.700 0.098 0.000 0.820 65 E N 2.037 122.262 120.200 0.042 0.000 2.153 65 E HA -0.232 4.115 4.350 -0.005 0.000 0.194 65 E C 1.845 178.459 176.600 0.024 0.000 0.988 65 E CA 0.961 57.381 56.400 0.034 0.000 0.811 65 E CB -0.008 29.705 29.700 0.022 0.000 0.746 65 E HN 0.589 nan 8.360 nan 0.000 0.466 66 Q N 0.686 120.498 119.800 0.019 0.000 2.084 66 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 66 Q C 2.183 178.179 176.000 -0.007 0.000 0.978 66 Q CA 1.099 56.908 55.803 0.010 0.000 0.844 66 Q CB 0.064 28.810 28.738 0.013 0.000 0.898 66 Q HN 0.316 nan 8.270 nan 0.000 0.426 67 L N 0.232 121.442 121.223 -0.021 0.000 2.072 67 L HA -0.166 4.171 4.340 -0.005 0.000 0.205 67 L C 2.497 179.282 176.870 -0.142 0.000 1.079 67 L CA 0.762 55.535 54.840 -0.111 0.000 0.752 67 L CB -0.709 41.232 42.059 -0.197 0.000 0.906 67 L HN 0.309 nan 8.230 nan 0.000 0.436 68 L N 0.288 121.480 121.223 -0.051 0.000 2.043 68 L HA -0.171 4.167 4.340 -0.005 0.000 0.212 68 L C 2.726 179.600 176.870 0.007 0.000 1.075 68 L CA 1.579 56.422 54.840 0.004 0.000 0.752 68 L CB -1.202 40.895 42.059 0.064 0.000 0.891 68 L HN 0.331 nan 8.230 nan 0.000 0.432 69 G N -0.608 108.196 108.800 0.008 0.000 2.402 69 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.216 69 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.216 69 G C 1.615 176.527 174.900 0.020 0.000 1.162 69 G CA 0.763 45.873 45.100 0.017 0.000 0.777 69 G HN 0.167 nan 8.290 nan 0.000 0.539 70 V N 0.934 120.850 119.914 0.004 0.000 2.287 70 V HA -0.168 3.949 4.120 -0.005 0.000 0.248 70 V C 2.950 179.071 176.094 0.045 0.000 1.053 70 V CA 1.704 64.012 62.300 0.012 0.000 1.027 70 V CB -0.443 31.371 31.823 -0.015 0.000 0.646 70 V HN 0.340 nan 8.190 nan 0.000 0.447 71 L N -0.644 120.592 121.223 0.021 0.000 2.056 71 L HA -0.210 4.127 4.340 -0.005 0.000 0.207 71 L C 2.621 179.560 176.870 0.115 0.000 1.078 71 L CA 1.599 56.485 54.840 0.077 0.000 0.749 71 L CB -0.585 41.481 42.059 0.011 0.000 0.901 71 L HN 0.336 nan 8.230 nan 0.000 0.433 72 Q N 0.484 120.328 119.800 0.074 0.000 2.061 72 Q HA -0.250 4.087 4.340 -0.005 0.000 0.204 72 Q C 2.269 178.311 176.000 0.070 0.000 0.984 72 Q CA 1.769 57.614 55.803 0.070 0.000 0.846 72 Q CB -0.180 28.590 28.738 0.053 0.000 0.902 72 Q HN 0.232 nan 8.270 nan 0.000 0.421 73 R N -1.402 119.143 120.500 0.074 0.000 2.081 73 R HA -0.202 4.135 4.340 -0.005 0.000 0.235 73 R C 2.152 178.511 176.300 0.098 0.000 1.131 73 R CA 1.583 57.726 56.100 0.072 0.000 0.960 73 R CB -0.507 29.834 30.300 0.068 0.000 0.856 73 R HN 0.412 nan 8.270 nan 0.000 0.436 74 Y N 1.292 121.593 120.300 0.003 0.000 2.145 74 Y HA -0.255 4.292 4.550 -0.005 0.000 0.286 74 Y C 2.363 178.264 175.900 0.002 0.000 1.145 74 Y CA 2.069 60.167 58.100 -0.002 0.000 1.148 74 Y CB -0.472 37.987 38.460 -0.003 0.000 0.981 74 Y HN 0.174 nan 8.280 nan 0.000 0.507 75 Q N -0.145 119.623 119.800 -0.053 0.000 2.096 75 Q HA -0.229 4.108 4.340 -0.005 0.000 0.204 75 Q C 1.641 177.594 176.000 -0.077 0.000 0.982 75 Q CA 2.058 57.791 55.803 -0.116 0.000 0.850 75 Q CB -0.138 28.602 28.738 0.003 0.000 0.901 75 Q HN 0.485 nan 8.270 nan 0.000 0.422 76 D N 0.375 120.767 120.400 -0.013 0.000 2.117 76 D HA -0.161 4.476 4.640 -0.005 0.000 0.198 76 D C 1.829 178.112 176.300 -0.028 0.000 0.982 76 D CA 0.564 54.576 54.000 0.020 0.000 0.828 76 D CB -0.249 40.561 40.800 0.017 0.000 0.967 76 D HN 0.251 nan 8.370 nan 0.000 0.464 77 L N 0.914 122.092 121.223 -0.075 0.000 2.017 77 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 77 L C 2.091 178.880 176.870 -0.136 0.000 1.073 77 L CA 1.544 56.326 54.840 -0.096 0.000 0.745 77 L CB -0.917 41.091 42.059 -0.086 0.000 0.894 77 L HN 0.108 nan 8.230 nan 0.000 0.432 78 C N -0.357 118.785 119.300 -0.264 0.000 2.413 78 C HA -0.215 4.242 4.460 -0.005 0.000 0.276 78 C C 2.692 177.668 174.990 -0.023 0.000 1.248 78 C CA 1.026 59.896 59.018 -0.247 0.000 1.742 78 C CB -1.432 26.043 27.740 -0.442 0.000 2.017 78 C HN 0.682 nan 8.230 nan 0.000 0.481 79 H N 1.090 120.089 119.070 -0.119 0.000 2.289 79 H HA -0.182 4.372 4.556 -0.005 0.000 0.296 79 H C 2.009 177.370 175.328 0.055 0.000 1.091 79 H CA 1.948 57.972 56.048 -0.039 0.000 1.274 79 H CB -0.081 29.656 29.762 -0.042 0.000 1.364 79 H HN 0.425 nan 8.280 nan 0.000 0.490 80 N N 0.277 119.012 118.700 0.058 0.000 2.120 80 N HA -0.131 4.606 4.740 -0.005 0.000 0.188 80 N C 2.156 177.765 175.510 0.165 0.000 1.024 80 N CA 1.190 54.253 53.050 0.021 0.000 0.852 80 N CB -0.474 37.992 38.487 -0.035 0.000 1.003 80 N HN 0.208 nan 8.380 nan 0.000 0.424 81 V N 0.816 120.811 119.914 0.134 0.000 2.343 81 V HA -0.249 3.868 4.120 -0.005 0.000 0.247 81 V C 2.028 178.283 176.094 0.269 0.000 1.051 81 V CA 1.390 63.788 62.300 0.162 0.000 1.036 81 V CB -0.713 31.028 31.823 -0.137 0.000 0.654 81 V HN 0.269 nan 8.190 nan 0.000 0.451 82 Y N 0.355 120.716 120.300 0.102 0.000 2.097 82 Y HA -0.340 4.207 4.550 -0.004 0.000 0.282 82 Y C 2.661 178.654 175.900 0.154 0.000 1.152 82 Y CA 2.307 60.475 58.100 0.113 0.000 1.136 82 Y CB -0.584 37.919 38.460 0.071 0.000 0.975 82 Y HN 0.247 nan 8.280 nan 0.000 0.498 83 C N 0.390 119.933 119.300 0.404 0.000 2.425 83 C HA -0.218 4.239 4.460 -0.005 0.000 0.277 83 C C 2.588 177.666 174.990 0.147 0.000 1.280 83 C CA 1.478 60.663 59.018 0.279 0.000 1.744 83 C CB -1.226 26.679 27.740 0.276 0.000 1.989 83 C HN 0.647 nan 8.230 nan 0.000 0.491 84 Q N 0.663 120.569 119.800 0.177 0.000 2.079 84 Q HA -0.084 4.253 4.340 -0.005 0.000 0.200 84 Q C 2.531 178.546 176.000 0.025 0.000 0.974 84 Q CA 1.632 57.491 55.803 0.092 0.000 0.840 84 Q CB -0.337 28.522 28.738 0.202 0.000 0.898 84 Q HN 0.730 nan 8.270 nan 0.000 0.430 85 A N 1.338 124.291 122.820 0.221 0.000 1.908 85 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 85 A C 1.906 179.471 177.584 -0.031 0.000 1.181 85 A CA 1.369 53.496 52.037 0.150 0.000 0.627 85 A CB -0.342 18.772 19.000 0.190 0.000 0.818 85 A HN 0.222 nan 8.150 nan 0.000 0.445 86 E N -0.440 119.706 120.200 -0.088 0.000 2.153 86 E HA -0.119 4.229 4.350 -0.005 0.000 0.194 86 E C 2.059 178.628 176.600 -0.050 0.000 0.988 86 E CA 1.520 57.860 56.400 -0.099 0.000 0.811 86 E CB -0.621 29.020 29.700 -0.098 0.000 0.746 86 E HN 0.623 nan 8.360 nan 0.000 0.466 87 T N 1.748 116.296 114.554 -0.009 0.000 2.708 87 T HA -0.103 4.244 4.350 -0.005 0.000 0.266 87 T C 2.116 176.817 174.700 0.001 0.000 1.037 87 T CA 0.983 63.110 62.100 0.046 0.000 1.146 87 T CB -0.190 68.701 68.868 0.038 0.000 0.865 87 T HN 0.141 nan 8.240 nan 0.000 0.435 88 I N 0.651 121.177 120.570 -0.073 0.000 2.226 88 I HA -0.162 4.005 4.170 -0.005 0.000 0.245 88 I C 2.772 178.894 176.117 0.007 0.000 1.100 88 I CA 1.279 62.550 61.300 -0.049 0.000 1.374 88 I CB -0.409 37.519 38.000 -0.119 0.000 1.057 88 I HN 0.129 nan 8.210 nan 0.000 0.413 89 R N 0.174 120.662 120.500 -0.019 0.000 2.092 89 R HA -0.091 4.246 4.340 -0.005 0.000 0.231 89 R C 2.343 178.612 176.300 -0.050 0.000 1.119 89 R CA 1.702 57.790 56.100 -0.020 0.000 0.970 89 R CB -0.624 29.655 30.300 -0.036 0.000 0.864 89 R HN 0.341 nan 8.270 nan 0.000 0.440 90 T N 1.028 115.519 114.554 -0.105 0.000 2.708 90 T HA -0.103 4.244 4.350 -0.005 0.000 0.266 90 T C 2.041 176.676 174.700 -0.108 0.000 1.037 90 T CA 1.379 63.355 62.100 -0.206 0.000 1.146 90 T CB -0.178 68.372 68.868 -0.530 0.000 0.865 90 T HN -0.014 nan 8.240 nan 0.000 0.435 91 V N 1.418 121.331 119.914 -0.003 0.000 2.332 91 V HA -0.174 3.943 4.120 -0.005 0.000 0.248 91 V C 2.340 178.470 176.094 0.059 0.000 1.055 91 V CA 1.618 63.968 62.300 0.083 0.000 1.038 91 V CB -0.638 31.270 31.823 0.142 0.000 0.651 91 V HN 0.493 nan 8.190 nan 0.000 0.450 92 I N 0.329 120.926 120.570 0.046 0.000 2.193 92 I HA -0.153 4.015 4.170 -0.005 0.000 0.240 92 I C 2.673 178.781 176.117 -0.016 0.000 1.084 92 I CA 1.415 62.728 61.300 0.022 0.000 1.365 92 I CB -0.690 37.325 38.000 0.026 0.000 1.064 92 I HN 0.255 nan 8.210 nan 0.000 0.410 93 A N 1.567 124.372 122.820 -0.025 0.000 1.972 93 A HA -0.149 4.168 4.320 -0.005 0.000 0.219 93 A C 2.231 179.799 177.584 -0.026 0.000 1.169 93 A CA 1.579 53.598 52.037 -0.030 0.000 0.635 93 A CB -0.965 18.018 19.000 -0.028 0.000 0.810 93 A HN 0.640 nan 8.150 nan 0.000 0.446 94 I N -4.460 116.093 120.570 -0.028 0.000 3.444 94 I HA 0.113 4.280 4.170 -0.005 0.000 0.287 94 I C 1.314 177.432 176.117 0.002 0.000 1.302 94 I CA 0.645 61.937 61.300 -0.014 0.000 1.368 94 I CB -0.075 37.915 38.000 -0.016 0.000 1.048 94 I HN 0.098 nan 8.210 nan 0.000 0.487 95 R N 0.686 121.184 120.500 -0.004 0.000 2.535 95 R HA 0.461 4.798 4.340 -0.005 0.000 0.323 95 R C 0.135 176.419 176.300 -0.026 0.000 0.979 95 R CA -0.379 55.718 56.100 -0.005 0.000 1.120 95 R CB 0.674 30.977 30.300 0.006 0.000 1.306 95 R HN 0.298 nan 8.270 nan 0.000 0.540 96 I N 4.324 124.873 120.570 -0.036 0.000 2.587 96 I HA 0.044 4.211 4.170 -0.005 0.000 0.284 96 I C -1.586 174.524 176.117 -0.013 0.000 1.134 96 I CA -1.337 59.932 61.300 -0.051 0.000 1.410 96 I CB 0.393 38.360 38.000 -0.055 0.000 1.392 96 I HN -0.101 nan 8.210 nan 0.000 0.545 97 P HA 0.128 nan 4.420 nan 0.000 0.284 97 P C -0.517 176.797 177.300 0.023 0.000 1.292 97 P CA -0.708 62.392 63.100 -0.001 0.000 0.800 97 P CB 0.500 32.190 31.700 -0.017 0.000 1.188 98 E N 0.028 120.242 120.200 0.024 0.000 2.608 98 E HA -0.171 4.176 4.350 -0.005 0.000 0.259 98 E C -0.298 176.340 176.600 0.063 0.000 0.951 98 E CA 0.246 56.675 56.400 0.049 0.000 0.945 98 E CB -0.061 29.659 29.700 0.032 0.000 0.916 98 E HN 0.403 nan 8.360 nan 0.000 0.477 99 H N 4.191 123.271 119.070 0.017 0.000 2.975 99 H HA 0.158 4.712 4.556 -0.005 0.000 0.303 99 H C -0.686 174.652 175.328 0.016 0.000 1.023 99 H CA 0.603 56.664 56.048 0.023 0.000 1.473 99 H CB 0.397 30.174 29.762 0.024 0.000 1.498 99 H HN 0.338 nan 8.280 nan 0.000 0.549 100 K N 3.269 123.480 120.400 -0.315 0.000 2.509 100 K HA 0.158 4.475 4.320 -0.005 0.000 0.266 100 K C -0.230 176.236 176.600 -0.224 0.000 0.987 100 K CA -0.982 55.210 56.287 -0.158 0.000 0.868 100 K CB 1.693 34.143 32.500 -0.083 0.000 1.421 100 K HN 0.545 nan 8.250 nan 0.000 0.444 101 E N 1.977 122.123 120.200 -0.090 0.000 2.368 101 E HA 0.024 4.371 4.350 -0.005 0.000 0.188 101 E C -0.509 176.060 176.600 -0.051 0.000 1.061 101 E CA 0.288 56.650 56.400 -0.064 0.000 0.933 101 E CB 0.114 29.807 29.700 -0.012 0.000 1.091 101 E HN 0.592 nan 8.360 nan 0.000 0.458 102 E N -1.009 119.155 120.200 -0.059 0.000 2.437 102 E HA 0.275 4.622 4.350 -0.005 0.000 0.280 102 E C -0.902 175.670 176.600 -0.046 0.000 1.044 102 E CA -0.738 55.637 56.400 -0.041 0.000 0.826 102 E CB 0.850 30.533 29.700 -0.027 0.000 1.358 102 E HN -0.191 nan 8.360 nan 0.000 0.459 103 D N 0.203 120.581 120.400 -0.036 0.000 2.699 103 D HA -0.145 4.492 4.640 -0.005 0.000 0.239 103 D C -0.676 175.599 176.300 -0.041 0.000 1.136 103 D CA 0.808 54.787 54.000 -0.035 0.000 0.668 103 D CB -1.369 39.411 40.800 -0.034 0.000 1.060 103 D HN 0.533 nan 8.370 nan 0.000 0.429 104 N N -0.200 118.477 118.700 -0.039 0.000 2.234 104 N HA 0.184 4.922 4.740 -0.005 0.000 0.227 104 N C 1.751 177.248 175.510 -0.022 0.000 1.151 104 N CA -0.191 52.839 53.050 -0.034 0.000 0.865 104 N CB 0.160 38.625 38.487 -0.036 0.000 1.066 104 N HN 0.382 nan 8.380 nan 0.000 0.515 105 L N -0.391 120.816 121.223 -0.028 0.000 2.083 105 L HA -0.031 4.306 4.340 -0.005 0.000 0.209 105 L C 2.347 179.197 176.870 -0.034 0.000 1.083 105 L CA 1.584 56.408 54.840 -0.027 0.000 0.752 105 L CB -0.506 41.534 42.059 -0.032 0.000 0.899 105 L HN 0.174 nan 8.230 nan 0.000 0.433 106 G N -0.609 108.162 108.800 -0.047 0.000 2.408 106 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.215 106 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.215 106 G C 1.591 176.452 174.900 -0.065 0.000 1.156 106 G CA 0.553 45.615 45.100 -0.063 0.000 0.793 106 G HN 0.157 nan 8.290 nan 0.000 0.535 107 V N 1.731 121.612 119.914 -0.055 0.000 2.392 107 V HA -0.183 3.934 4.120 -0.005 0.000 0.249 107 V C 3.309 179.390 176.094 -0.020 0.000 1.059 107 V CA 2.008 64.268 62.300 -0.067 0.000 1.051 107 V CB -0.843 30.968 31.823 -0.021 0.000 0.658 107 V HN 0.451 nan 8.190 nan 0.000 0.455 108 A N -0.202 122.639 122.820 0.034 0.000 1.933 108 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 108 A C 2.386 179.994 177.584 0.041 0.000 1.175 108 A CA 1.978 54.060 52.037 0.074 0.000 0.628 108 A CB -0.607 18.418 19.000 0.042 0.000 0.814 108 A HN 0.357 nan 8.150 nan 0.000 0.444 109 V N -0.031 119.877 119.914 -0.009 0.000 2.295 109 V HA -0.344 3.773 4.120 -0.005 0.000 0.246 109 V C 2.627 178.703 176.094 -0.030 0.000 1.049 109 V CA 2.274 64.561 62.300 -0.023 0.000 1.024 109 V CB -1.066 30.725 31.823 -0.054 0.000 0.648 109 V HN 0.641 nan 8.190 nan 0.000 0.447 110 Q N -0.876 118.875 119.800 -0.083 0.000 2.077 110 Q HA -0.241 4.096 4.340 -0.005 0.000 0.206 110 Q C 2.341 178.272 176.000 -0.115 0.000 0.989 110 Q CA 1.931 57.656 55.803 -0.131 0.000 0.853 110 Q CB -0.314 28.284 28.738 -0.233 0.000 0.907 110 Q HN 0.705 nan 8.270 nan 0.000 0.418 111 H N -0.303 118.773 119.070 0.011 0.000 2.389 111 H HA -0.022 4.531 4.556 -0.005 0.000 0.299 111 H C 2.052 177.393 175.328 0.021 0.000 1.081 111 H CA 1.362 57.420 56.048 0.017 0.000 1.345 111 H CB -0.193 29.577 29.762 0.014 0.000 1.393 111 H HN 0.334 nan 8.280 nan 0.000 0.520 112 A N 0.619 123.513 122.820 0.124 0.000 1.898 112 A HA -0.097 4.220 4.320 -0.005 0.000 0.216 112 A C 2.813 180.441 177.584 0.073 0.000 1.181 112 A CA 1.608 53.695 52.037 0.083 0.000 0.620 112 A CB -0.751 18.283 19.000 0.056 0.000 0.819 112 A HN 0.214 nan 8.150 nan 0.000 0.442 113 V N 0.028 119.980 119.914 0.063 0.000 2.453 113 V HA -0.201 3.916 4.120 -0.005 0.000 0.247 113 V C 2.513 178.659 176.094 0.086 0.000 1.048 113 V CA 1.640 63.987 62.300 0.078 0.000 1.049 113 V CB -0.774 31.097 31.823 0.079 0.000 0.672 113 V HN 0.543 nan 8.190 nan 0.000 0.457 114 L N 0.003 121.271 121.223 0.075 0.000 2.079 114 L HA -0.232 4.106 4.340 -0.005 0.000 0.210 114 L C 2.606 179.525 176.870 0.081 0.000 1.081 114 L CA 1.907 56.793 54.840 0.077 0.000 0.752 114 L CB -0.575 41.533 42.059 0.082 0.000 0.896 114 L HN 0.328 nan 8.230 nan 0.000 0.433 115 K N 0.714 121.166 120.400 0.087 0.000 2.026 115 K HA -0.238 4.079 4.320 -0.005 0.000 0.208 115 K C 2.168 178.806 176.600 0.063 0.000 1.048 115 K CA 1.648 57.978 56.287 0.072 0.000 0.929 115 K CB -0.136 32.404 32.500 0.068 0.000 0.713 115 K HN 0.263 nan 8.250 nan 0.000 0.439 116 I N 0.769 121.379 120.570 0.068 0.000 2.315 116 I HA -0.225 3.942 4.170 -0.005 0.000 0.248 116 I C 1.832 177.990 176.117 0.069 0.000 1.117 116 I CA 1.100 62.438 61.300 0.064 0.000 1.404 116 I CB 0.071 38.114 38.000 0.070 0.000 1.071 116 I HN 0.219 nan 8.210 nan 0.000 0.419 117 I N 0.739 121.360 120.570 0.085 0.000 2.315 117 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 117 I C 1.930 178.078 176.117 0.051 0.000 1.117 117 I CA 1.021 62.376 61.300 0.090 0.000 1.404 117 I CB -0.637 37.425 38.000 0.103 0.000 1.071 117 I HN 0.222 nan 8.210 nan 0.000 0.419 118 D N 0.805 121.232 120.400 0.046 0.000 2.117 118 D HA -0.229 4.408 4.640 -0.005 0.000 0.197 118 D C 1.992 178.319 176.300 0.044 0.000 0.987 118 D CA 1.202 55.224 54.000 0.038 0.000 0.829 118 D CB -0.236 40.591 40.800 0.045 0.000 0.961 118 D HN 0.420 nan 8.370 nan 0.000 0.460 119 E N 0.131 120.359 120.200 0.046 0.000 2.058 119 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 119 E C 2.166 178.789 176.600 0.038 0.000 0.997 119 E CA 0.510 56.936 56.400 0.044 0.000 0.801 119 E CB -0.092 29.630 29.700 0.038 0.000 0.746 119 E HN 0.082 nan 8.360 nan 0.000 0.450 120 L N 1.542 122.781 121.223 0.026 0.000 1.990 120 L HA -0.231 4.106 4.340 -0.005 0.000 0.213 120 L C 1.935 178.822 176.870 0.028 0.000 1.072 120 L CA 2.065 56.907 54.840 0.005 0.000 0.755 120 L CB -0.415 41.641 42.059 -0.006 0.000 0.889 120 L HN 0.142 nan 8.230 nan 0.000 0.432 121 E N -0.795 119.427 120.200 0.037 0.000 2.072 121 E HA -0.156 4.191 4.350 -0.005 0.000 0.190 121 E C 2.101 178.787 176.600 0.143 0.000 0.982 121 E CA 1.190 57.635 56.400 0.075 0.000 0.803 121 E CB -0.002 29.667 29.700 -0.053 0.000 0.755 121 E HN 0.431 nan 8.360 nan 0.000 0.453 122 I N 1.026 121.660 120.570 0.106 0.000 2.429 122 I HA -0.101 4.066 4.170 -0.005 0.000 0.247 122 I C 1.995 178.167 176.117 0.091 0.000 1.099 122 I CA 1.259 62.626 61.300 0.111 0.000 1.422 122 I CB -0.631 37.424 38.000 0.091 0.000 1.112 122 I HN -0.013 nan 8.210 nan 0.000 0.430 123 K N 0.157 120.605 120.400 0.079 0.000 2.063 123 K HA 0.026 4.343 4.320 -0.005 0.000 0.204 123 K C 2.052 178.710 176.600 0.096 0.000 1.039 123 K CA 1.343 57.680 56.287 0.082 0.000 0.957 123 K CB -0.274 32.274 32.500 0.080 0.000 0.764 123 K HN 0.142 nan 8.250 nan 0.000 0.447 124 T N 2.268 116.877 114.554 0.092 0.000 2.746 124 T HA -0.072 4.276 4.350 -0.005 0.000 0.267 124 T C 1.791 176.549 174.700 0.097 0.000 1.039 124 T CA 1.110 63.279 62.100 0.115 0.000 1.142 124 T CB -0.104 68.780 68.868 0.027 0.000 0.866 124 T HN 0.074 nan 8.240 nan 0.000 0.444 125 L N 0.364 121.621 121.223 0.056 0.000 2.509 125 L HA 0.278 4.615 4.340 -0.005 0.000 0.222 125 L C 1.723 178.581 176.870 -0.020 0.000 1.123 125 L CA 0.108 54.955 54.840 0.012 0.000 0.856 125 L CB -0.640 41.433 42.059 0.024 0.000 0.985 125 L HN 0.453 nan 8.230 nan 0.000 0.456 126 G N 1.111 109.929 108.800 0.031 0.000 2.366 126 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.299 126 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.299 126 G C 0.986 175.883 174.900 -0.005 0.000 1.020 126 G CA 0.663 45.782 45.100 0.033 0.000 1.026 126 G HN 0.527 nan 8.290 nan 0.000 0.512 127 S N -1.161 114.560 115.700 0.034 0.000 2.470 127 S HA 0.356 4.823 4.470 -0.005 0.000 0.225 127 S C 1.642 176.370 174.600 0.214 0.000 1.006 127 S CA 0.840 59.049 58.200 0.015 0.000 0.934 127 S CB 0.354 63.599 63.200 0.076 0.000 0.778 127 S HN 1.584 nan 8.310 nan 0.000 0.517 128 G N 1.801 110.716 108.800 0.192 0.000 2.606 128 G HA2 0.335 4.292 3.960 -0.005 0.000 0.252 128 G HA3 0.335 4.292 3.960 -0.005 0.000 0.252 128 G C 0.638 175.644 174.900 0.177 0.000 1.206 128 G CA -0.120 45.081 45.100 0.168 0.000 0.861 128 G HN 0.527 nan 8.290 nan 0.000 0.561 129 E N -0.412 119.843 120.200 0.090 0.000 2.285 129 E HA 0.039 4.386 4.350 -0.005 0.000 0.194 129 E C 0.336 176.961 176.600 0.041 0.000 0.997 129 E CA 0.696 57.113 56.400 0.028 0.000 0.845 129 E CB 0.241 29.925 29.700 -0.027 0.000 0.782 129 E HN 0.303 nan 8.360 nan 0.000 0.491 130 K N 1.390 121.823 120.400 0.054 0.000 2.513 130 K HA 0.235 4.552 4.320 -0.005 0.000 0.251 130 K C -1.094 175.540 176.600 0.058 0.000 0.939 130 K CA -0.522 55.794 56.287 0.050 0.000 0.793 130 K CB 2.292 34.811 32.500 0.032 0.000 1.241 130 K HN 0.078 nan 8.250 nan 0.000 0.431 131 S N 0.613 116.347 115.700 0.057 0.000 2.592 131 S HA 0.417 4.884 4.470 -0.005 0.000 0.271 131 S C 0.680 175.305 174.600 0.042 0.000 1.326 131 S CA -0.788 57.444 58.200 0.055 0.000 1.024 131 S CB 1.307 64.539 63.200 0.052 0.000 0.921 131 S HN 0.697 nan 8.310 nan 0.000 0.527 132 G N 0.648 109.472 108.800 0.041 0.000 2.516 132 G HA2 0.330 4.287 3.960 -0.005 0.000 0.276 132 G HA3 0.330 4.287 3.960 -0.005 0.000 0.276 132 G C 1.058 175.974 174.900 0.028 0.000 1.390 132 G CA -0.203 44.917 45.100 0.033 0.000 1.050 132 G HN 1.068 nan 8.290 nan 0.000 0.519 133 S N -1.565 114.148 115.700 0.023 0.000 2.474 133 S HA -0.009 4.458 4.470 -0.005 0.000 0.235 133 S C 2.160 176.772 174.600 0.019 0.000 0.997 133 S CA 1.138 59.349 58.200 0.019 0.000 0.949 133 S CB -0.252 62.958 63.200 0.016 0.000 0.766 133 S HN 0.880 nan 8.310 nan 0.000 0.517 134 G N 1.026 109.840 108.800 0.023 0.000 2.776 134 G HA2 0.418 4.376 3.960 -0.005 0.000 0.209 134 G HA3 0.418 4.376 3.960 -0.005 0.000 0.209 134 G C 0.949 175.862 174.900 0.023 0.000 1.145 134 G CA 0.112 45.226 45.100 0.023 0.000 0.791 134 G HN 1.138 nan 8.290 nan 0.000 0.530 135 G N -0.778 108.036 108.800 0.023 0.000 2.645 135 G HA2 0.288 4.245 3.960 -0.005 0.000 0.239 135 G HA3 0.288 4.245 3.960 -0.005 0.000 0.239 135 G C 0.082 174.998 174.900 0.027 0.000 1.331 135 G CA -0.110 45.003 45.100 0.021 0.000 0.890 135 G HN 1.464 nan 8.290 nan 0.000 0.572 136 A N 0.567 123.399 122.820 0.020 0.000 2.586 136 A HA 0.773 5.090 4.320 -0.005 0.000 0.320 136 A C -0.476 177.109 177.584 0.001 0.000 1.281 136 A CA -0.019 52.032 52.037 0.024 0.000 0.775 136 A CB 1.186 20.204 19.000 0.030 0.000 1.122 136 A HN 0.756 nan 8.150 nan 0.000 0.470 137 P HA -0.025 nan 4.420 nan 0.000 0.229 137 P C 0.712 177.948 177.300 -0.107 0.000 1.160 137 P CA 0.852 63.933 63.100 -0.031 0.000 0.777 137 P CB 0.098 31.808 31.700 0.017 0.000 0.814 138 T N 1.243 115.763 114.554 -0.057 0.000 2.884 138 T HA 0.218 4.565 4.350 -0.005 0.000 0.298 138 T C -1.552 173.082 174.700 -0.110 0.000 0.998 138 T CA -1.511 60.530 62.100 -0.098 0.000 1.124 138 T CB 0.878 69.780 68.868 0.057 0.000 0.931 138 T HN -0.119 nan 8.240 nan 0.000 0.531 139 P HA 0.101 nan 4.420 nan 0.000 0.216 139 P C -0.068 177.158 177.300 -0.124 0.000 1.150 139 P CA 1.009 64.017 63.100 -0.153 0.000 0.837 139 P CB -0.050 31.540 31.700 -0.182 0.000 0.786 140 I N -6.000 114.533 120.570 -0.060 0.000 2.827 140 I HA 0.693 4.860 4.170 -0.005 0.000 0.298 140 I C 0.024 176.212 176.117 0.118 0.000 1.235 140 I CA -1.352 59.958 61.300 0.016 0.000 1.021 140 I CB 1.954 39.964 38.000 0.017 0.000 1.259 140 I HN -0.242 nan 8.210 nan 0.000 0.427 141 G N 2.161 111.029 108.800 0.114 0.000 2.671 141 G HA2 0.413 4.370 3.960 -0.005 0.000 0.275 141 G HA3 0.413 4.370 3.960 -0.005 0.000 0.275 141 G C 0.327 175.209 174.900 -0.030 0.000 1.368 141 G CA -0.728 44.405 45.100 0.055 0.000 1.044 141 G HN 0.750 nan 8.290 nan 0.000 0.543 142 M N -0.781 118.628 119.600 -0.318 0.000 2.108 142 M HA -0.094 4.383 4.480 -0.005 0.000 0.257 142 M C 1.033 177.041 176.300 -0.487 0.000 1.071 142 M CA 1.665 56.589 55.300 -0.628 0.000 1.093 142 M CB -0.577 31.272 32.600 -1.251 0.000 1.345 142 M HN 0.475 nan 8.290 nan 0.000 0.403 143 Y N -1.019 119.314 120.300 0.055 0.000 2.867 143 Y HA 0.551 5.098 4.550 -0.005 0.000 0.351 143 Y C 1.494 177.468 175.900 0.124 0.000 1.046 143 Y CA -0.279 57.858 58.100 0.061 0.000 1.520 143 Y CB -1.008 37.471 38.460 0.032 0.000 1.337 143 Y HN 0.249 nan 8.280 nan 0.000 0.525 144 A N 0.157 123.119 122.820 0.238 0.000 1.929 144 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 144 A C 2.025 179.783 177.584 0.291 0.000 1.176 144 A CA 1.027 53.257 52.037 0.322 0.000 0.628 144 A CB -0.341 18.863 19.000 0.341 0.000 0.816 144 A HN 0.517 nan 8.150 nan 0.000 0.444 145 L N 0.159 121.509 121.223 0.211 0.000 1.989 145 L HA -0.155 4.182 4.340 -0.005 0.000 0.211 145 L C 2.444 179.402 176.870 0.147 0.000 1.071 145 L CA 2.510 57.451 54.840 0.168 0.000 0.749 145 L CB -0.892 41.248 42.059 0.135 0.000 0.890 145 L HN 0.481 nan 8.230 nan 0.000 0.431 146 R N -0.022 120.562 120.500 0.141 0.000 2.091 146 R HA -0.176 4.161 4.340 -0.005 0.000 0.238 146 R C 2.122 178.470 176.300 0.080 0.000 1.136 146 R CA 1.901 58.057 56.100 0.094 0.000 0.959 146 R CB -0.379 29.980 30.300 0.099 0.000 0.856 146 R HN 0.559 nan 8.270 nan 0.000 0.437 147 E N -0.971 119.323 120.200 0.158 0.000 2.058 147 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 147 E C 1.821 178.424 176.600 0.005 0.000 0.997 147 E CA 1.680 58.199 56.400 0.198 0.000 0.801 147 E CB -0.440 29.518 29.700 0.430 0.000 0.746 147 E HN 0.425 nan 8.360 nan 0.000 0.450 148 Y N 1.631 121.677 120.300 -0.423 0.000 2.145 148 Y HA -0.201 4.347 4.550 -0.003 0.000 0.286 148 Y C 2.007 177.637 175.900 -0.450 0.000 1.145 148 Y CA 1.423 58.914 58.100 -1.015 0.000 1.148 148 Y CB -0.373 37.543 38.460 -0.908 0.000 0.981 148 Y HN -0.070 nan 8.280 nan 0.000 0.507 149 L N -0.941 120.071 121.223 -0.351 0.000 2.046 149 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 149 L C 2.826 179.543 176.870 -0.255 0.000 1.077 149 L CA 1.651 56.286 54.840 -0.343 0.000 0.747 149 L CB -0.945 41.039 42.059 -0.125 0.000 0.896 149 L HN 0.228 nan 8.230 nan 0.000 0.432 150 S N -0.382 115.227 115.700 -0.152 0.000 2.356 150 S HA -0.187 4.280 4.470 -0.005 0.000 0.223 150 S C 2.130 176.671 174.600 -0.099 0.000 1.032 150 S CA 1.309 59.454 58.200 -0.091 0.000 1.005 150 S CB -0.104 63.079 63.200 -0.029 0.000 0.867 150 S HN 0.445 nan 8.310 nan 0.000 0.449 151 A N 1.386 124.138 122.820 -0.114 0.000 1.877 151 A HA -0.054 4.263 4.320 -0.005 0.000 0.216 151 A C 2.235 179.739 177.584 -0.134 0.000 1.186 151 A CA 1.538 53.533 52.037 -0.069 0.000 0.620 151 A CB -0.657 18.358 19.000 0.025 0.000 0.822 151 A HN 0.568 nan 8.150 nan 0.000 0.443 152 R N -0.770 119.552 120.500 -0.297 0.000 2.075 152 R HA -0.088 4.249 4.340 -0.005 0.000 0.232 152 R C 2.609 178.801 176.300 -0.181 0.000 1.126 152 R CA 1.436 57.360 56.100 -0.293 0.000 0.963 152 R CB -0.335 29.626 30.300 -0.564 0.000 0.858 152 R HN 0.532 nan 8.270 nan 0.000 0.435 153 S N -0.411 115.180 115.700 -0.181 0.000 2.359 153 S HA -0.184 4.284 4.470 -0.005 0.000 0.223 153 S C 1.747 176.304 174.600 -0.071 0.000 1.039 153 S CA 2.184 60.318 58.200 -0.111 0.000 1.042 153 S CB -0.422 62.719 63.200 -0.097 0.000 0.915 153 S HN 0.464 nan 8.310 nan 0.000 0.439 154 T N 1.663 116.180 114.554 -0.062 0.000 2.624 154 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 154 T C 1.815 176.498 174.700 -0.027 0.000 1.041 154 T CA 1.833 63.912 62.100 -0.035 0.000 1.159 154 T CB -0.661 68.193 68.868 -0.024 0.000 0.863 154 T HN 0.301 nan 8.240 nan 0.000 0.434 155 V N 1.138 121.035 119.914 -0.030 0.000 2.427 155 V HA -0.137 3.980 4.120 -0.005 0.000 0.248 155 V C 2.448 178.534 176.094 -0.013 0.000 1.051 155 V CA 1.597 63.889 62.300 -0.014 0.000 1.048 155 V CB -0.632 31.188 31.823 -0.005 0.000 0.666 155 V HN 0.534 nan 8.190 nan 0.000 0.456 156 E N 0.008 120.192 120.200 -0.027 0.000 2.038 156 E HA -0.266 4.081 4.350 -0.005 0.000 0.195 156 E C 2.053 178.642 176.600 -0.019 0.000 1.000 156 E CA 1.617 58.003 56.400 -0.024 0.000 0.803 156 E CB -0.232 29.443 29.700 -0.042 0.000 0.750 156 E HN 0.545 nan 8.360 nan 0.000 0.448 157 D N 0.434 120.820 120.400 -0.024 0.000 2.149 157 D HA -0.151 4.486 4.640 -0.005 0.000 0.198 157 D C 1.736 178.029 176.300 -0.011 0.000 0.990 157 D CA 1.147 55.136 54.000 -0.018 0.000 0.839 157 D CB -0.018 40.770 40.800 -0.020 0.000 0.948 157 D HN 0.122 nan 8.370 nan 0.000 0.460 158 K N -0.072 120.323 120.400 -0.009 0.000 2.155 158 K HA 0.006 4.323 4.320 -0.005 0.000 0.203 158 K C 2.284 178.883 176.600 -0.001 0.000 1.052 158 K CA 0.379 56.664 56.287 -0.004 0.000 0.948 158 K CB 0.088 32.587 32.500 -0.002 0.000 0.728 158 K HN 0.147 nan 8.250 nan 0.000 0.448 159 L N 0.517 121.740 121.223 0.001 0.000 2.131 159 L HA -0.085 4.252 4.340 -0.005 0.000 0.206 159 L C 2.062 178.933 176.870 0.001 0.000 1.087 159 L CA 0.797 55.640 54.840 0.005 0.000 0.767 159 L CB -0.110 41.956 42.059 0.013 0.000 0.917 159 L HN 0.131 nan 8.230 nan 0.000 0.441 160 L N -0.933 120.288 121.223 -0.004 0.000 2.270 160 L HA 0.207 4.544 4.340 -0.005 0.000 0.210 160 L C 1.147 178.013 176.870 -0.006 0.000 1.104 160 L CA 0.411 55.248 54.840 -0.006 0.000 0.804 160 L CB -0.524 41.529 42.059 -0.010 0.000 0.937 160 L HN 0.391 nan 8.230 nan 0.000 0.450 173 G N 0.403 109.202 108.800 -0.001 0.000 2.467 173 G HA2 0.465 4.423 3.960 -0.005 0.000 0.257 173 G HA3 0.465 4.423 3.960 -0.005 0.000 0.257 173 G C 0.589 175.491 174.900 0.002 0.000 1.227 173 G CA 0.538 45.638 45.100 -0.000 0.000 0.835 173 G HN 0.880 nan 8.290 nan 0.000 0.556 174 S N 0.322 116.023 115.700 0.003 0.000 2.560 174 S HA 0.035 4.502 4.470 -0.005 0.000 0.284 174 S C 1.064 175.668 174.600 0.006 0.000 1.327 174 S CA -0.158 58.044 58.200 0.004 0.000 1.055 174 S CB 0.846 64.049 63.200 0.005 0.000 0.868 174 S HN 0.544 nan 8.310 nan 0.000 0.506 175 Q N 2.230 122.033 119.800 0.005 0.000 2.319 175 Q HA 0.133 4.470 4.340 -0.005 0.000 0.202 175 Q C 0.581 176.585 176.000 0.007 0.000 0.896 175 Q CA 0.085 55.892 55.803 0.006 0.000 0.942 175 Q CB 0.129 28.870 28.738 0.005 0.000 1.083 175 Q HN 0.699 nan 8.270 nan 0.000 0.510 176 S N 3.081 118.785 115.700 0.007 0.000 2.515 176 S HA 0.058 4.525 4.470 -0.005 0.000 0.285 176 S C -1.242 173.364 174.600 0.010 0.000 1.265 176 S CA -1.077 57.128 58.200 0.007 0.000 1.079 176 S CB 0.768 63.971 63.200 0.006 0.000 0.877 176 S HN 0.049 nan 8.310 nan 0.000 0.493 177 P HA -0.042 nan 4.420 nan 0.000 0.217 177 P C 1.230 178.535 177.300 0.008 0.000 1.150 177 P CA 0.962 64.068 63.100 0.010 0.000 0.832 177 P CB -0.055 31.649 31.700 0.007 0.000 0.787 178 S N -0.286 115.416 115.700 0.004 0.000 2.436 178 S HA -0.046 4.421 4.470 -0.005 0.000 0.228 178 S C 1.833 176.434 174.600 0.001 0.000 1.014 178 S CA 0.339 58.539 58.200 -0.001 0.000 0.950 178 S CB -0.926 62.273 63.200 -0.001 0.000 0.784 178 S HN 0.038 nan 8.310 nan 0.000 0.504 179 L N 1.469 122.696 121.223 0.007 0.000 2.046 179 L HA 0.004 4.341 4.340 -0.005 0.000 0.208 179 L C 1.987 178.868 176.870 0.018 0.000 1.077 179 L CA 1.366 56.212 54.840 0.011 0.000 0.747 179 L CB -0.595 41.471 42.059 0.012 0.000 0.896 179 L HN 0.236 nan 8.230 nan 0.000 0.432 180 L N -0.947 120.291 121.223 0.025 0.000 2.017 180 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 180 L C 2.308 179.191 176.870 0.020 0.000 1.073 180 L CA 1.763 56.632 54.840 0.049 0.000 0.745 180 L CB -0.566 41.528 42.059 0.059 0.000 0.894 180 L HN 0.253 nan 8.230 nan 0.000 0.432 181 L N -0.777 120.438 121.223 -0.013 0.000 2.131 181 L HA -0.222 4.115 4.340 -0.005 0.000 0.210 181 L C 2.505 179.322 176.870 -0.089 0.000 1.092 181 L CA 1.456 56.256 54.840 -0.066 0.000 0.759 181 L CB -0.550 41.482 42.059 -0.044 0.000 0.903 181 L HN 0.439 nan 8.230 nan 0.000 0.435 182 E N 0.321 120.496 120.200 -0.041 0.000 2.152 182 E HA -0.230 4.117 4.350 -0.005 0.000 0.192 182 E C 2.211 178.798 176.600 -0.022 0.000 0.983 182 E CA 0.592 56.977 56.400 -0.025 0.000 0.818 182 E CB 0.114 29.814 29.700 0.000 0.000 0.758 182 E HN 0.287 nan 8.360 nan 0.000 0.467 183 L N 1.505 122.722 121.223 -0.010 0.000 2.012 183 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 183 L C 2.510 179.335 176.870 -0.074 0.000 1.073 183 L CA 1.851 56.714 54.840 0.038 0.000 0.748 183 L CB -0.448 41.707 42.059 0.159 0.000 0.891 183 L HN 0.008 nan 8.230 nan 0.000 0.431 184 R N -1.239 119.000 120.500 -0.435 0.000 2.081 184 R HA -0.234 4.104 4.340 -0.005 0.000 0.235 184 R C 2.373 178.473 176.300 -0.332 0.000 1.131 184 R CA 1.743 57.296 56.100 -0.912 0.000 0.960 184 R CB -0.224 29.418 30.300 -1.097 0.000 0.856 184 R HN 0.396 nan 8.270 nan 0.000 0.436 185 Q N 0.529 120.223 119.800 -0.177 0.000 2.167 185 Q HA -0.055 4.283 4.340 -0.005 0.000 0.202 185 Q C 1.843 177.874 176.000 0.052 0.000 0.970 185 Q CA 1.435 57.202 55.803 -0.060 0.000 0.855 185 Q CB -0.067 28.648 28.738 -0.038 0.000 0.911 185 Q HN 0.445 nan 8.270 nan 0.000 0.438 186 I N 0.293 120.925 120.570 0.104 0.000 2.179 186 I HA -0.291 3.876 4.170 -0.005 0.000 0.242 186 I C 1.528 177.880 176.117 0.391 0.000 1.088 186 I CA 1.330 62.798 61.300 0.280 0.000 1.357 186 I CB -0.316 37.806 38.000 0.204 0.000 1.051 186 I HN 0.193 nan 8.210 nan 0.000 0.409 187 D N 1.122 121.683 120.400 0.268 0.000 2.092 187 D HA -0.191 4.446 4.640 -0.005 0.000 0.193 187 D C 2.240 178.641 176.300 0.168 0.000 0.994 187 D CA 1.785 55.949 54.000 0.273 0.000 0.828 187 D CB -0.319 40.629 40.800 0.246 0.000 0.963 187 D HN 0.357 nan 8.370 nan 0.000 0.450 188 A N 1.000 123.855 122.820 0.058 0.000 1.877 188 A HA -0.199 4.118 4.320 -0.005 0.000 0.216 188 A C 1.879 179.566 177.584 0.172 0.000 1.186 188 A CA 1.958 53.995 52.037 0.001 0.000 0.620 188 A CB -0.558 18.354 19.000 -0.146 0.000 0.822 188 A HN 0.048 nan 8.150 nan 0.000 0.443 189 D N -1.095 119.390 120.400 0.141 0.000 2.144 189 D HA -0.074 4.563 4.640 -0.005 0.000 0.200 189 D C 1.523 177.809 176.300 -0.022 0.000 0.978 189 D CA 0.908 54.943 54.000 0.059 0.000 0.833 189 D CB -0.381 40.419 40.800 0.001 0.000 0.961 189 D HN 0.463 nan 8.370 nan 0.000 0.470 190 F N 0.261 120.238 119.950 0.045 0.000 2.186 190 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 190 F C 2.358 178.116 175.800 -0.070 0.000 1.090 190 F CA 0.717 58.709 58.000 -0.014 0.000 1.307 190 F CB -0.192 38.790 39.000 -0.031 0.000 1.019 190 F HN -0.074 nan 8.300 nan 0.000 0.489 191 M N -0.817 118.854 119.600 0.118 0.000 2.099 191 M HA -0.141 4.336 4.480 -0.005 0.000 0.262 191 M C 2.366 178.661 176.300 -0.010 0.000 1.067 191 M CA 1.252 56.589 55.300 0.063 0.000 1.124 191 M CB -1.412 31.271 32.600 0.138 0.000 1.353 191 M HN 0.234 nan 8.290 nan 0.000 0.410 192 L N 0.784 122.014 121.223 0.011 0.000 2.042 192 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 192 L C 2.196 178.964 176.870 -0.171 0.000 1.076 192 L CA 1.966 56.712 54.840 -0.156 0.000 0.749 192 L CB -0.627 41.357 42.059 -0.126 0.000 0.893 192 L HN 0.201 nan 8.230 nan 0.000 0.432 193 K N -1.243 119.050 120.400 -0.178 0.000 2.097 193 K HA -0.091 4.226 4.320 -0.005 0.000 0.205 193 K C 1.932 178.380 176.600 -0.254 0.000 1.050 193 K CA 1.390 57.540 56.287 -0.228 0.000 0.938 193 K CB -0.221 32.091 32.500 -0.314 0.000 0.718 193 K HN 0.264 nan 8.250 nan 0.000 0.442 194 V N 1.904 121.662 119.914 -0.259 0.000 2.343 194 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 194 V C 1.935 177.839 176.094 -0.317 0.000 1.051 194 V CA 1.794 63.859 62.300 -0.392 0.000 1.036 194 V CB -0.439 31.198 31.823 -0.309 0.000 0.654 194 V HN 0.342 nan 8.190 nan 0.000 0.451 195 E N 0.139 120.212 120.200 -0.211 0.000 2.085 195 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 195 E C 2.220 178.730 176.600 -0.150 0.000 0.994 195 E CA 1.425 57.725 56.400 -0.166 0.000 0.801 195 E CB -0.235 29.365 29.700 -0.167 0.000 0.743 195 E HN 0.519 nan 8.360 nan 0.000 0.453 196 L N 0.488 121.614 121.223 -0.162 0.000 2.044 196 L HA -0.113 4.224 4.340 -0.005 0.000 0.205 196 L C 2.656 179.466 176.870 -0.100 0.000 1.075 196 L CA 0.962 55.726 54.840 -0.127 0.000 0.747 196 L CB -0.524 41.448 42.059 -0.145 0.000 0.903 196 L HN 0.122 nan 8.230 nan 0.000 0.435 197 A N 0.470 123.198 122.820 -0.154 0.000 1.933 197 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 197 A C 2.449 180.025 177.584 -0.014 0.000 1.175 197 A CA 2.266 54.252 52.037 -0.084 0.000 0.628 197 A CB -1.028 17.872 19.000 -0.166 0.000 0.814 197 A HN 0.549 nan 8.150 nan 0.000 0.444 198 T N -3.234 111.246 114.554 -0.123 0.000 2.746 198 T HA -0.186 4.161 4.350 -0.005 0.000 0.267 198 T C 1.915 176.619 174.700 0.006 0.000 1.039 198 T CA 2.181 64.269 62.100 -0.021 0.000 1.142 198 T CB -1.069 67.763 68.868 -0.059 0.000 0.866 198 T HN 0.392 nan 8.240 nan 0.000 0.444 199 T N 0.333 114.883 114.554 -0.007 0.000 2.857 199 T HA -0.153 4.194 4.350 -0.005 0.000 0.266 199 T C 1.899 176.625 174.700 0.042 0.000 1.048 199 T CA 1.579 63.683 62.100 0.006 0.000 1.139 199 T CB -0.613 68.251 68.868 -0.006 0.000 0.874 199 T HN 0.664 nan 8.240 nan 0.000 0.455 200 H N 0.247 119.294 119.070 -0.039 0.000 2.321 200 H HA 0.032 4.585 4.556 -0.005 0.000 0.300 200 H C 1.999 177.313 175.328 -0.024 0.000 1.087 200 H CA 1.800 57.831 56.048 -0.028 0.000 1.319 200 H CB -0.561 29.185 29.762 -0.026 0.000 1.379 200 H HN 0.309 nan 8.280 nan 0.000 0.501 201 L N -0.190 121.053 121.223 0.033 0.000 2.046 201 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 201 L C 2.294 179.096 176.870 -0.114 0.000 1.077 201 L CA 1.918 56.728 54.840 -0.050 0.000 0.747 201 L CB -0.921 41.161 42.059 0.038 0.000 0.896 201 L HN 0.205 nan 8.230 nan 0.000 0.432 202 S N -1.079 114.578 115.700 -0.071 0.000 2.368 202 S HA -0.192 4.275 4.470 -0.005 0.000 0.225 202 S C 1.796 176.344 174.600 -0.086 0.000 1.030 202 S CA 1.690 59.842 58.200 -0.080 0.000 0.999 202 S CB -0.602 62.571 63.200 -0.044 0.000 0.844 202 S HN 0.607 nan 8.310 nan 0.000 0.459 203 T N 2.165 116.666 114.554 -0.088 0.000 2.684 203 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 203 T C 1.857 176.492 174.700 -0.108 0.000 1.036 203 T CA 1.769 63.816 62.100 -0.089 0.000 1.148 203 T CB -0.357 68.452 68.868 -0.099 0.000 0.863 203 T HN 0.276 nan 8.240 nan 0.000 0.436 204 M N 1.165 120.663 119.600 -0.170 0.000 2.117 204 M HA -0.008 4.469 4.480 -0.005 0.000 0.262 204 M C 2.132 178.363 176.300 -0.114 0.000 1.065 204 M CA 1.287 56.497 55.300 -0.150 0.000 1.114 204 M CB -0.782 31.700 32.600 -0.197 0.000 1.361 204 M HN 0.064 nan 8.290 nan 0.000 0.408 205 V N 0.567 120.378 119.914 -0.172 0.000 2.287 205 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 205 V C 2.462 178.539 176.094 -0.029 0.000 1.053 205 V CA 2.176 64.351 62.300 -0.208 0.000 1.027 205 V CB -0.753 30.855 31.823 -0.359 0.000 0.646 205 V HN 0.487 nan 8.190 nan 0.000 0.447 206 R N 0.010 120.496 120.500 -0.023 0.000 2.081 206 R HA -0.137 4.200 4.340 -0.005 0.000 0.235 206 R C 2.443 178.775 176.300 0.053 0.000 1.131 206 R CA 1.477 57.593 56.100 0.027 0.000 0.960 206 R CB -0.654 29.651 30.300 0.008 0.000 0.856 206 R HN 0.541 nan 8.270 nan 0.000 0.436 207 A N 0.741 123.578 122.820 0.028 0.000 1.908 207 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 207 A C 2.351 179.992 177.584 0.095 0.000 1.181 207 A CA 1.515 53.580 52.037 0.047 0.000 0.627 207 A CB -0.460 18.549 19.000 0.015 0.000 0.818 207 A HN 0.129 nan 8.150 nan 0.000 0.445 208 V N -0.018 119.970 119.914 0.124 0.000 2.453 208 V HA -0.216 3.901 4.120 -0.005 0.000 0.247 208 V C 2.373 178.628 176.094 0.267 0.000 1.048 208 V CA 1.715 64.144 62.300 0.214 0.000 1.049 208 V CB -0.707 31.297 31.823 0.303 0.000 0.672 208 V HN 0.558 nan 8.190 nan 0.000 0.457 209 I N 0.893 121.615 120.570 0.254 0.000 2.163 209 I HA -0.306 3.861 4.170 -0.005 0.000 0.243 209 I C 2.463 178.715 176.117 0.226 0.000 1.085 209 I CA 2.281 63.723 61.300 0.236 0.000 1.347 209 I CB -0.553 37.560 38.000 0.187 0.000 1.044 209 I HN 0.404 nan 8.210 nan 0.000 0.408 210 N N 0.977 119.778 118.700 0.169 0.000 2.043 210 N HA -0.192 4.545 4.740 -0.005 0.000 0.193 210 N C 1.833 177.438 175.510 0.158 0.000 1.037 210 N CA 1.935 55.072 53.050 0.145 0.000 0.851 210 N CB -0.206 38.341 38.487 0.100 0.000 1.027 210 N HN 0.335 nan 8.380 nan 0.000 0.422 211 A N -0.645 122.268 122.820 0.156 0.000 1.883 211 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 211 A C 2.254 179.938 177.584 0.166 0.000 1.186 211 A CA 1.603 53.723 52.037 0.138 0.000 0.624 211 A CB -1.383 17.694 19.000 0.128 0.000 0.822 211 A HN 0.618 nan 8.150 nan 0.000 0.444 212 Y N 0.377 120.755 120.300 0.129 0.000 2.114 212 Y HA -0.171 4.377 4.550 -0.005 0.000 0.284 212 Y C 2.012 178.045 175.900 0.222 0.000 1.143 212 Y CA 2.071 60.263 58.100 0.154 0.000 1.135 212 Y CB -0.243 38.293 38.460 0.126 0.000 0.980 212 Y HN 0.213 nan 8.280 nan 0.000 0.499 213 L N -0.456 120.992 121.223 0.376 0.000 2.141 213 L HA -0.203 4.134 4.340 -0.005 0.000 0.209 213 L C 2.285 179.323 176.870 0.280 0.000 1.094 213 L CA 0.865 55.923 54.840 0.363 0.000 0.763 213 L CB -0.476 41.777 42.059 0.324 0.000 0.908 213 L HN 0.311 nan 8.230 nan 0.000 0.437 214 L N -0.439 120.878 121.223 0.156 0.000 2.217 214 L HA -0.118 4.219 4.340 -0.005 0.000 0.211 214 L C 1.610 178.467 176.870 -0.022 0.000 1.107 214 L CA 0.901 55.784 54.840 0.071 0.000 0.783 214 L CB -0.285 41.805 42.059 0.052 0.000 0.919 214 L HN 0.383 nan 8.230 nan 0.000 0.442 215 N N -0.933 117.736 118.700 -0.051 0.000 2.184 215 N HA -0.039 4.698 4.740 -0.005 0.000 0.206 215 N C 1.531 176.893 175.510 -0.246 0.000 1.151 215 N CA 0.055 53.019 53.050 -0.142 0.000 0.878 215 N CB 0.300 38.736 38.487 -0.085 0.000 1.014 215 N HN 0.519 nan 8.380 nan 0.000 0.512 216 W N 2.350 123.428 121.300 -0.370 0.000 2.342 216 W HA -0.066 4.591 4.660 -0.005 0.000 0.297 216 W C 1.024 177.386 176.519 -0.261 0.000 1.213 216 W CA 0.463 57.507 57.345 -0.501 0.000 1.251 216 W CB -0.637 28.418 29.460 -0.674 0.000 1.136 216 W HN -0.074 nan 8.180 nan 0.000 0.526 217 K N 0.778 120.502 120.400 -1.126 0.000 2.032 217 K HA -0.165 4.152 4.320 -0.005 0.000 0.209 217 K C 2.199 178.548 176.600 -0.419 0.000 1.048 217 K CA 1.805 57.503 56.287 -0.982 0.000 0.927 217 K CB -0.215 31.678 32.500 -1.011 0.000 0.712 217 K HN -0.083 nan 8.250 nan 0.000 0.441 218 K N 0.952 121.158 120.400 -0.323 0.000 2.217 218 K HA -0.018 4.299 4.320 -0.005 0.000 0.202 218 K C 2.120 178.640 176.600 -0.134 0.000 1.051 218 K CA 0.775 56.947 56.287 -0.192 0.000 0.952 218 K CB -0.182 32.222 32.500 -0.160 0.000 0.736 218 K HN 0.184 nan 8.250 nan 0.000 0.453 219 L N 0.703 121.849 121.223 -0.128 0.000 2.042 219 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 219 L C 2.150 179.007 176.870 -0.022 0.000 1.076 219 L CA 0.923 55.723 54.840 -0.066 0.000 0.749 219 L CB -0.392 41.632 42.059 -0.058 0.000 0.893 219 L HN 0.080 nan 8.230 nan 0.000 0.432 220 I N -1.353 119.215 120.570 -0.002 0.000 2.494 220 I HA -0.053 4.114 4.170 -0.005 0.000 0.250 220 I C 0.825 176.939 176.117 -0.006 0.000 1.112 220 I CA 0.998 62.321 61.300 0.039 0.000 1.438 220 I CB -0.460 37.614 38.000 0.123 0.000 1.111 220 I HN 0.289 nan 8.210 nan 0.000 0.431 221 Q N 1.633 121.401 119.800 -0.054 0.000 2.932 221 Q HA 0.269 4.606 4.340 -0.005 0.000 0.248 221 Q C -1.888 174.063 176.000 -0.082 0.000 0.982 221 Q CA -1.453 54.313 55.803 -0.062 0.000 0.730 221 Q CB 1.739 30.436 28.738 -0.067 0.000 1.249 221 Q HN 0.221 nan 8.270 nan 0.000 0.476 222 P HA -0.029 nan 4.420 nan 0.000 0.231 222 P C -0.091 177.170 177.300 -0.065 0.000 1.168 222 P CA 0.527 63.581 63.100 -0.076 0.000 0.779 222 P CB 0.776 32.432 31.700 -0.073 0.000 0.844 223 R N -0.061 120.405 120.500 -0.056 0.000 2.561 223 R HA 0.463 4.800 4.340 -0.005 0.000 0.297 223 R C -0.318 175.954 176.300 -0.047 0.000 0.969 223 R CA -0.385 55.686 56.100 -0.048 0.000 0.879 223 R CB 1.824 32.100 30.300 -0.039 0.000 1.178 223 R HN -0.058 nan 8.270 nan 0.000 0.445 224 T N -0.797 113.730 114.554 -0.045 0.000 2.786 224 T HA 0.488 4.835 4.350 -0.005 0.000 0.283 224 T C 0.591 175.270 174.700 -0.034 0.000 0.992 224 T CA -0.835 61.240 62.100 -0.041 0.000 0.954 224 T CB 1.781 70.623 68.868 -0.044 0.000 0.934 224 T HN 0.623 nan 8.240 nan 0.000 0.440 225 G N 1.172 109.950 108.800 -0.037 0.000 2.606 225 G HA2 0.465 4.422 3.960 -0.005 0.000 0.252 225 G HA3 0.465 4.422 3.960 -0.005 0.000 0.252 225 G C 0.231 175.100 174.900 -0.052 0.000 1.206 225 G CA -0.257 44.815 45.100 -0.046 0.000 0.861 225 G HN 1.892 nan 8.290 nan 0.000 0.561 226 S N -0.861 114.787 115.700 -0.088 0.000 4.266 226 S HA -0.078 4.390 4.470 -0.005 0.000 0.071 226 S C -0.769 173.685 174.600 -0.244 0.000 0.860 226 S CA -0.378 57.721 58.200 -0.168 0.000 0.847 226 S CB -0.612 62.604 63.200 0.027 0.000 0.824 226 S HN 0.604 nan 8.310 nan 0.000 0.757 227 D N 2.003 122.272 120.400 -0.219 0.000 2.482 227 D HA 0.123 4.760 4.640 -0.005 0.000 0.244 227 D C 1.094 177.279 176.300 -0.191 0.000 1.242 227 D CA 0.322 54.236 54.000 -0.143 0.000 1.097 227 D CB -0.023 40.721 40.800 -0.092 0.000 1.109 227 D HN 0.543 nan 8.370 nan 0.000 0.510 228 H N 2.766 121.830 119.070 -0.011 0.000 2.562 228 H HA 0.078 4.631 4.556 -0.005 0.000 0.267 228 H C 1.552 176.875 175.328 -0.009 0.000 0.959 228 H CA 0.394 56.436 56.048 -0.010 0.000 1.204 228 H CB 0.463 30.219 29.762 -0.011 0.000 1.430 228 H HN 0.493 nan 8.280 nan 0.000 0.545 229 M N 0.555 120.207 119.600 0.087 0.000 2.492 229 M HA 0.029 4.506 4.480 -0.005 0.000 0.262 229 M C 0.358 176.676 176.300 0.029 0.000 1.090 229 M CA 0.570 55.901 55.300 0.051 0.000 1.110 229 M CB 0.510 33.130 32.600 0.034 0.000 1.407 229 M HN -0.150 nan 8.290 nan 0.000 0.470 230 V N -0.430 119.494 119.914 0.018 0.000 2.815 230 V HA 0.620 4.737 4.120 -0.005 0.000 0.314 230 V C -0.123 175.973 176.094 0.004 0.000 1.064 230 V CA -0.543 61.761 62.300 0.006 0.000 0.952 230 V CB 1.957 33.778 31.823 -0.003 0.000 1.020 230 V HN 0.327 nan 8.190 nan 0.000 0.439 231 S N 0.000 115.702 115.700 0.003 0.000 2.498 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 231 S CA 0.000 58.201 58.200 0.002 0.000 1.107 231 S CB 0.000 63.204 63.200 0.007 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517