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 2axp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLIILEGPDC CFKSTVAAKL SKELKYPIIK GSSFELAKSG NEKLFEHFNK DATA SEQUENCE LADEDNVIID RFVYSNLVYA KKFKDYSILT ERQLRFIEDK IKAKAKVVYL DATA SEQUENCE HADPSVIKKR LRVRGDEYIE GKDIDSILEL YREVXSNAGL HTYSWDTGQW DATA SEQUENCE SSDEIAKDII FLVELEHHHH HH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.717 174.700 0.028 0.000 1.109 2 T CA 0.000 62.163 62.100 0.104 0.000 1.349 2 T CB 0.000 69.017 68.868 0.249 0.000 0.612 3 L N 4.119 125.356 121.223 0.024 0.000 2.262 3 L HA 0.655 4.998 4.340 0.005 0.000 0.288 3 L C -0.808 176.098 176.870 0.059 0.000 1.035 3 L CA -0.272 54.558 54.840 -0.017 0.000 0.820 3 L CB 0.224 42.239 42.059 -0.074 0.000 1.204 3 L HN 0.613 nan 8.230 nan 0.000 0.424 4 I N 6.483 127.115 120.570 0.103 0.000 2.304 4 I HA 0.293 4.466 4.170 0.005 0.000 0.291 4 I C -0.363 175.801 176.117 0.078 0.000 1.018 4 I CA -0.193 61.182 61.300 0.124 0.000 1.260 4 I CB 0.903 38.998 38.000 0.159 0.000 1.390 4 I HN 0.495 nan 8.210 nan 0.000 0.475 5 I N 7.599 128.232 120.570 0.105 0.000 2.355 5 I HA 0.328 4.501 4.170 0.005 0.000 0.288 5 I C -0.442 175.799 176.117 0.208 0.000 0.999 5 I CA -0.468 60.900 61.300 0.113 0.000 1.163 5 I CB 1.290 39.370 38.000 0.133 0.000 1.316 5 I HN 0.329 nan 8.210 nan 0.000 0.454 6 L N 6.962 128.311 121.223 0.210 0.000 2.272 6 L HA 0.493 4.836 4.340 0.005 0.000 0.289 6 L C -0.138 176.913 176.870 0.301 0.000 1.032 6 L CA -0.440 54.544 54.840 0.241 0.000 0.810 6 L CB 0.825 42.998 42.059 0.189 0.000 1.205 6 L HN 0.532 nan 8.230 nan 0.000 0.422 7 E N 2.434 122.841 120.200 0.345 0.000 2.312 7 E HA 0.848 5.201 4.350 0.005 0.000 0.267 7 E C -0.260 176.556 176.600 0.360 0.000 0.894 7 E CA -0.668 55.975 56.400 0.406 0.000 0.773 7 E CB 2.979 32.959 29.700 0.468 0.000 1.241 7 E HN 0.715 nan 8.360 nan 0.000 0.432 8 G N 1.523 110.421 108.800 0.164 0.000 2.359 8 G HA2 0.088 4.052 3.960 0.005 0.000 0.314 8 G HA3 0.088 4.052 3.960 0.005 0.000 0.314 8 G C -3.103 171.653 174.900 -0.240 0.000 1.364 8 G CA -0.930 44.000 45.100 -0.282 0.000 0.978 8 G HN 0.318 nan 8.290 nan 0.000 0.615 9 P HA 0.343 nan 4.420 nan 0.000 0.274 9 P C -0.421 176.920 177.300 0.068 0.000 1.256 9 P CA -0.060 63.069 63.100 0.049 0.000 0.795 9 P CB 0.707 32.430 31.700 0.039 0.000 1.038 10 D N -0.628 119.842 120.400 0.117 0.000 2.372 10 D HA 0.048 4.691 4.640 0.005 0.000 0.243 10 D C 0.407 176.672 176.300 -0.059 0.000 1.297 10 D CA 0.298 54.325 54.000 0.046 0.000 0.958 10 D CB -0.450 40.395 40.800 0.074 0.000 1.114 10 D HN 0.400 nan 8.370 nan 0.000 0.496 11 C N -0.352 118.867 119.300 -0.134 0.000 4.331 11 C HA -0.186 4.277 4.460 0.005 0.000 0.293 11 C C 1.146 175.843 174.990 -0.489 0.000 1.436 11 C CA -0.528 58.315 59.018 -0.293 0.000 1.993 11 C CB -2.523 25.105 27.740 -0.187 0.000 1.266 11 C HN 0.603 nan 8.230 nan 0.000 0.795 12 C N -0.924 118.136 119.300 -0.400 0.000 3.115 12 C HA 0.387 4.850 4.460 0.005 0.000 0.277 12 C C 0.948 175.833 174.990 -0.175 0.000 1.460 12 C CA 0.055 58.875 59.018 -0.330 0.000 1.789 12 C CB -1.395 26.270 27.740 -0.125 0.000 2.674 12 C HN 0.725 nan 8.230 nan 0.000 0.582 13 F N 0.227 120.184 119.950 0.012 0.000 3.084 13 F HA -0.260 4.270 4.527 0.005 0.000 0.286 13 F C 1.717 177.526 175.800 0.016 0.000 0.855 13 F CA 1.010 59.017 58.000 0.010 0.000 1.091 13 F CB -1.915 37.083 39.000 -0.004 0.000 1.177 13 F HN 0.340 nan 8.300 nan 0.000 0.542 14 K N 0.973 121.447 120.400 0.124 0.000 2.032 14 K HA -0.216 4.108 4.320 0.005 0.000 0.209 14 K C 2.206 178.874 176.600 0.114 0.000 1.048 14 K CA 1.863 58.220 56.287 0.117 0.000 0.927 14 K CB -0.185 32.382 32.500 0.111 0.000 0.712 14 K HN 0.511 nan 8.250 nan 0.000 0.441 15 S N -0.571 115.194 115.700 0.108 0.000 2.423 15 S HA -0.092 4.381 4.470 0.005 0.000 0.231 15 S C 1.869 176.524 174.600 0.092 0.000 1.014 15 S CA 1.603 59.860 58.200 0.096 0.000 0.965 15 S CB -0.274 62.977 63.200 0.085 0.000 0.785 15 S HN 0.218 nan 8.310 nan 0.000 0.495 16 T N 1.774 116.400 114.554 0.121 0.000 2.894 16 T HA 0.128 4.481 4.350 0.005 0.000 0.258 16 T C 1.824 176.553 174.700 0.048 0.000 1.043 16 T CA 1.026 63.182 62.100 0.094 0.000 1.141 16 T CB -0.335 68.613 68.868 0.133 0.000 0.873 16 T HN 0.274 nan 8.240 nan 0.000 0.449 17 V N 1.790 121.739 119.914 0.058 0.000 2.515 17 V HA -0.119 4.004 4.120 0.005 0.000 0.250 17 V C 2.773 178.864 176.094 -0.004 0.000 1.058 17 V CA 1.569 63.869 62.300 0.000 0.000 1.064 17 V CB -1.007 30.816 31.823 0.000 0.000 0.675 17 V HN 0.497 nan 8.190 nan 0.000 0.461 18 A N 0.025 122.865 122.820 0.034 0.000 1.897 18 A HA -0.037 4.286 4.320 0.005 0.000 0.215 18 A C 2.460 180.058 177.584 0.023 0.000 1.181 18 A CA 1.768 53.828 52.037 0.038 0.000 0.620 18 A CB -0.753 18.288 19.000 0.068 0.000 0.821 18 A HN 0.534 nan 8.150 nan 0.000 0.443 19 A N 0.059 122.894 122.820 0.026 0.000 1.892 19 A HA -0.225 4.098 4.320 0.005 0.000 0.218 19 A C 2.131 179.710 177.584 -0.007 0.000 1.188 19 A CA 2.046 54.093 52.037 0.016 0.000 0.631 19 A CB -0.492 18.521 19.000 0.020 0.000 0.822 19 A HN 0.554 nan 8.150 nan 0.000 0.447 20 K N -0.524 119.861 120.400 -0.024 0.000 2.002 20 K HA -0.009 4.314 4.320 0.005 0.000 0.209 20 K C 1.928 178.487 176.600 -0.069 0.000 1.048 20 K CA 1.372 57.629 56.287 -0.049 0.000 0.930 20 K CB -0.420 32.039 32.500 -0.067 0.000 0.714 20 K HN 0.448 nan 8.250 nan 0.000 0.438 21 L N 0.769 121.946 121.223 -0.077 0.000 2.081 21 L HA -0.258 4.085 4.340 0.005 0.000 0.212 21 L C 2.714 179.517 176.870 -0.112 0.000 1.080 21 L CA 1.187 55.960 54.840 -0.112 0.000 0.754 21 L CB -0.490 41.513 42.059 -0.093 0.000 0.893 21 L HN 0.262 nan 8.230 nan 0.000 0.433 22 S N -0.184 115.491 115.700 -0.042 0.000 2.355 22 S HA -0.244 4.229 4.470 0.005 0.000 0.222 22 S C 2.108 176.695 174.600 -0.021 0.000 1.031 22 S CA 1.562 59.760 58.200 -0.003 0.000 0.993 22 S CB -0.097 63.124 63.200 0.035 0.000 0.859 22 S HN 0.305 nan 8.310 nan 0.000 0.453 23 K N 0.088 120.472 120.400 -0.027 0.000 2.063 23 K HA -0.166 4.158 4.320 0.005 0.000 0.208 23 K C 2.088 178.660 176.600 -0.047 0.000 1.048 23 K CA 1.742 58.013 56.287 -0.027 0.000 0.928 23 K CB -0.182 32.302 32.500 -0.027 0.000 0.713 23 K HN 0.268 nan 8.250 nan 0.000 0.442 24 E N 0.670 120.823 120.200 -0.079 0.000 2.011 24 E HA -0.012 4.341 4.350 0.005 0.000 0.191 24 E C 1.795 178.314 176.600 -0.136 0.000 0.980 24 E CA 1.021 57.361 56.400 -0.100 0.000 0.814 24 E CB -0.156 29.474 29.700 -0.117 0.000 0.775 24 E HN 0.240 nan 8.360 nan 0.000 0.454 25 L N 0.670 121.751 121.223 -0.236 0.000 2.549 25 L HA -0.019 4.324 4.340 0.005 0.000 0.229 25 L C 0.415 177.152 176.870 -0.222 0.000 1.158 25 L CA 0.358 54.961 54.840 -0.395 0.000 0.842 25 L CB -0.362 41.157 42.059 -0.900 0.000 0.952 25 L HN 0.161 nan 8.230 nan 0.000 0.452 26 K N 0.130 120.492 120.400 -0.063 0.000 3.150 26 K HA -0.203 4.120 4.320 0.005 0.000 0.267 26 K C -1.156 175.614 176.600 0.284 0.000 1.028 26 K CA 0.771 57.105 56.287 0.078 0.000 0.753 26 K CB -1.539 31.007 32.500 0.076 0.000 1.288 26 K HN 0.159 nan 8.250 nan 0.000 0.473 27 Y N -0.198 120.098 120.300 -0.006 0.000 2.377 27 Y HA 0.403 4.956 4.550 0.005 0.000 0.339 27 Y C -1.810 174.090 175.900 0.001 0.000 1.011 27 Y CA -3.206 54.892 58.100 -0.004 0.000 1.093 27 Y CB 1.208 39.664 38.460 -0.006 0.000 1.201 27 Y HN -0.037 nan 8.280 nan 0.000 0.455 28 P HA 0.274 nan 4.420 nan 0.000 0.274 28 P C -0.560 176.790 177.300 0.083 0.000 1.246 28 P CA -0.086 63.062 63.100 0.080 0.000 0.795 28 P CB 0.930 32.653 31.700 0.038 0.000 1.006 29 I N 1.876 122.489 120.570 0.071 0.000 2.404 29 I HA 0.432 4.605 4.170 0.005 0.000 0.293 29 I C -0.013 176.147 176.117 0.073 0.000 0.992 29 I CA -0.462 60.883 61.300 0.076 0.000 1.149 29 I CB 1.041 39.087 38.000 0.076 0.000 1.315 29 I HN 0.086 nan 8.210 nan 0.000 0.446 30 I N 5.404 126.022 120.570 0.080 0.000 2.533 30 I HA 0.272 4.445 4.170 0.005 0.000 0.290 30 I C -0.878 175.323 176.117 0.140 0.000 1.056 30 I CA -1.076 60.282 61.300 0.098 0.000 1.057 30 I CB 2.100 40.146 38.000 0.077 0.000 1.240 30 I HN 0.386 nan 8.210 nan 0.000 0.423 31 K N 4.462 124.964 120.400 0.170 0.000 2.263 31 K HA 0.350 4.673 4.320 0.005 0.000 0.282 31 K C 0.870 177.659 176.600 0.315 0.000 1.089 31 K CA -0.283 56.135 56.287 0.218 0.000 0.907 31 K CB 0.952 33.563 32.500 0.185 0.000 1.148 31 K HN 0.724 nan 8.250 nan 0.000 0.470 32 G N 1.932 110.972 108.800 0.400 0.000 2.575 32 G HA2 -0.239 3.724 3.960 0.005 0.000 0.215 32 G HA3 -0.239 3.724 3.960 0.005 0.000 0.215 32 G C 0.243 175.546 174.900 0.672 0.000 1.262 32 G CA 0.520 45.991 45.100 0.619 0.000 0.807 32 G HN 0.688 nan 8.290 nan 0.000 0.567 33 S N -0.661 115.383 115.700 0.574 0.000 2.631 33 S HA 0.178 4.651 4.470 0.005 0.000 0.311 33 S C 0.087 174.887 174.600 0.333 0.000 1.254 33 S CA 0.776 59.282 58.200 0.510 0.000 1.039 33 S CB 0.761 64.229 63.200 0.447 0.000 0.753 33 S HN 0.764 nan 8.310 nan 0.000 0.494 34 S N 3.409 119.230 115.700 0.200 0.000 2.496 34 S HA 0.355 4.828 4.470 0.005 0.000 0.221 34 S C 0.031 174.632 174.600 0.002 0.000 1.260 34 S CA -0.770 57.423 58.200 -0.011 0.000 1.181 34 S CB -0.107 62.858 63.200 -0.392 0.000 1.136 34 S HN 0.739 nan 8.310 nan 0.000 0.467 35 F N 4.126 124.063 119.950 -0.022 0.000 2.095 35 F HA -0.054 4.478 4.527 0.008 0.000 0.298 35 F C 2.172 177.901 175.800 -0.117 0.000 1.104 35 F CA 2.483 60.471 58.000 -0.020 0.000 1.232 35 F CB -0.178 38.812 39.000 -0.016 0.000 0.987 35 F HN 0.778 nan 8.300 nan 0.000 0.475 36 E N 0.111 120.237 120.200 -0.123 0.000 2.033 36 E HA -0.256 4.097 4.350 0.005 0.000 0.199 36 E C 2.116 178.531 176.600 -0.308 0.000 1.011 36 E CA 1.939 58.205 56.400 -0.224 0.000 0.815 36 E CB -0.355 29.286 29.700 -0.098 0.000 0.755 36 E HN 0.388 nan 8.360 nan 0.000 0.451 37 L N 0.616 121.660 121.223 -0.298 0.000 2.217 37 L HA -0.043 4.300 4.340 0.005 0.000 0.211 37 L C 2.321 178.970 176.870 -0.369 0.000 1.107 37 L CA 1.471 56.115 54.840 -0.327 0.000 0.783 37 L CB -0.615 41.197 42.059 -0.411 0.000 0.919 37 L HN 0.177 nan 8.230 nan 0.000 0.442 38 A N -1.325 121.217 122.820 -0.463 0.000 2.209 38 A HA -0.105 4.218 4.320 0.005 0.000 0.212 38 A C 2.267 179.463 177.584 -0.646 0.000 1.158 38 A CA 1.089 52.743 52.037 -0.638 0.000 0.742 38 A CB -0.258 18.100 19.000 -1.070 0.000 0.790 38 A HN 0.369 nan 8.150 nan 0.000 0.472 39 K N -0.241 119.842 120.400 -0.528 0.000 2.172 39 K HA -0.027 4.296 4.320 0.005 0.000 0.203 39 K C 2.435 178.886 176.600 -0.250 0.000 1.040 39 K CA 0.929 56.980 56.287 -0.394 0.000 0.974 39 K CB -0.126 32.095 32.500 -0.465 0.000 0.857 39 K HN 0.529 nan 8.250 nan 0.000 0.464 40 S N 0.418 115.977 115.700 -0.235 0.000 2.414 40 S HA -0.171 4.302 4.470 0.005 0.000 0.238 40 S C 1.027 175.549 174.600 -0.130 0.000 1.055 40 S CA 1.118 59.221 58.200 -0.162 0.000 1.174 40 S CB -0.777 62.331 63.200 -0.154 0.000 1.087 40 S HN 0.372 nan 8.310 nan 0.000 0.428 41 G N -0.386 108.333 108.800 -0.135 0.000 2.519 41 G HA2 0.401 4.364 3.960 0.005 0.000 0.292 41 G HA3 0.401 4.364 3.960 0.005 0.000 0.292 41 G C -0.025 174.823 174.900 -0.087 0.000 1.507 41 G CA -0.018 45.023 45.100 -0.097 0.000 0.806 41 G HN 0.206 nan 8.290 nan 0.000 0.523 42 N N 0.299 118.963 118.700 -0.060 0.000 2.104 42 N HA -0.169 4.574 4.740 0.005 0.000 0.190 42 N C 1.965 177.473 175.510 -0.003 0.000 1.024 42 N CA 2.180 55.209 53.050 -0.034 0.000 0.853 42 N CB 0.044 38.509 38.487 -0.037 0.000 1.008 42 N HN 0.740 nan 8.380 nan 0.000 0.424 43 E N 1.463 121.655 120.200 -0.013 0.000 2.007 43 E HA -0.203 4.150 4.350 0.005 0.000 0.194 43 E C 1.664 178.290 176.600 0.043 0.000 0.999 43 E CA 1.210 57.625 56.400 0.025 0.000 0.811 43 E CB -0.810 28.888 29.700 -0.004 0.000 0.762 43 E HN 0.359 nan 8.360 nan 0.000 0.450 44 K N 0.377 120.767 120.400 -0.017 0.000 2.280 44 K HA -0.070 4.253 4.320 0.005 0.000 0.202 44 K C 2.222 178.776 176.600 -0.076 0.000 1.047 44 K CA 0.939 57.200 56.287 -0.043 0.000 0.942 44 K CB -0.183 32.272 32.500 -0.074 0.000 0.739 44 K HN 0.058 nan 8.250 nan 0.000 0.457 45 L N 0.059 121.229 121.223 -0.087 0.000 2.044 45 L HA -0.064 4.280 4.340 0.005 0.000 0.205 45 L C 1.985 178.780 176.870 -0.125 0.000 1.075 45 L CA 1.396 56.128 54.840 -0.180 0.000 0.747 45 L CB -0.432 41.541 42.059 -0.142 0.000 0.903 45 L HN 0.064 nan 8.230 nan 0.000 0.435 46 F N 0.792 120.682 119.950 -0.101 0.000 2.171 46 F HA -0.195 4.335 4.527 0.005 0.000 0.300 46 F C 2.500 178.291 175.800 -0.014 0.000 1.090 46 F CA 1.985 59.977 58.000 -0.014 0.000 1.293 46 F CB -0.386 38.601 39.000 -0.021 0.000 1.013 46 F HN 0.386 nan 8.300 nan 0.000 0.486 47 E N -1.173 119.008 120.200 -0.032 0.000 2.153 47 E HA -0.329 4.024 4.350 0.005 0.000 0.194 47 E C 2.128 178.650 176.600 -0.130 0.000 0.988 47 E CA 1.384 57.712 56.400 -0.120 0.000 0.811 47 E CB -0.401 29.286 29.700 -0.021 0.000 0.746 47 E HN 0.654 nan 8.360 nan 0.000 0.466 48 H N -0.158 118.762 119.070 -0.249 0.000 2.256 48 H HA -0.155 4.404 4.556 0.005 0.000 0.299 48 H C 1.607 176.823 175.328 -0.186 0.000 1.071 48 H CA 2.449 58.330 56.048 -0.278 0.000 1.280 48 H CB -0.587 28.888 29.762 -0.479 0.000 1.370 48 H HN 0.154 nan 8.280 nan 0.000 0.490 49 F N 0.405 120.217 119.950 -0.229 0.000 2.202 49 F HA -0.142 4.387 4.527 0.004 0.000 0.301 49 F C 2.530 178.218 175.800 -0.186 0.000 1.082 49 F CA 1.451 59.264 58.000 -0.312 0.000 1.313 49 F CB -1.233 37.489 39.000 -0.463 0.000 1.024 49 F HN 0.292 nan 8.300 nan 0.000 0.495 50 N N 0.382 118.998 118.700 -0.140 0.000 2.166 50 N HA -0.220 4.523 4.740 0.005 0.000 0.186 50 N C 1.835 177.317 175.510 -0.047 0.000 1.019 50 N CA 1.160 54.118 53.050 -0.152 0.000 0.856 50 N CB -0.111 38.155 38.487 -0.369 0.000 0.993 50 N HN 0.064 nan 8.380 nan 0.000 0.426 51 K N 0.003 120.360 120.400 -0.072 0.000 2.097 51 K HA -0.010 4.313 4.320 0.005 0.000 0.205 51 K C 1.346 177.938 176.600 -0.013 0.000 1.050 51 K CA 1.041 57.302 56.287 -0.042 0.000 0.938 51 K CB -0.259 32.211 32.500 -0.051 0.000 0.718 51 K HN 0.088 nan 8.250 nan 0.000 0.442 52 L N 0.557 121.793 121.223 0.020 0.000 2.240 52 L HA 0.169 4.512 4.340 0.005 0.000 0.211 52 L C 2.174 179.098 176.870 0.090 0.000 1.106 52 L CA 1.585 56.475 54.840 0.083 0.000 0.793 52 L CB -1.041 41.174 42.059 0.259 0.000 0.927 52 L HN 0.257 nan 8.230 nan 0.000 0.446 53 A N -0.994 121.931 122.820 0.175 0.000 2.225 53 A HA -0.148 4.175 4.320 0.005 0.000 0.215 53 A C 1.755 179.346 177.584 0.012 0.000 1.164 53 A CA 1.410 53.519 52.037 0.121 0.000 0.710 53 A CB -0.424 18.663 19.000 0.144 0.000 0.780 53 A HN 0.378 nan 8.150 nan 0.000 0.473 54 D N -0.053 120.345 120.400 -0.003 0.000 2.277 54 D HA 0.011 4.654 4.640 0.005 0.000 0.209 54 D C 0.428 176.701 176.300 -0.046 0.000 0.970 54 D CA 0.179 54.163 54.000 -0.027 0.000 0.874 54 D CB -0.097 40.691 40.800 -0.020 0.000 0.982 54 D HN 0.506 nan 8.370 nan 0.000 0.504 55 E N 1.303 121.472 120.200 -0.052 0.000 2.422 55 E HA 0.171 4.524 4.350 0.005 0.000 0.260 55 E C -0.404 176.133 176.600 -0.106 0.000 1.108 55 E CA 0.639 56.994 56.400 -0.075 0.000 0.943 55 E CB 0.888 30.544 29.700 -0.074 0.000 0.961 55 E HN 0.046 nan 8.360 nan 0.000 0.443 56 D N -0.295 120.022 120.400 -0.137 0.000 2.583 56 D HA 0.158 4.801 4.640 0.005 0.000 0.248 56 D C -1.154 174.962 176.300 -0.308 0.000 1.209 56 D CA -0.458 53.433 54.000 -0.181 0.000 0.848 56 D CB 0.818 41.536 40.800 -0.136 0.000 1.431 56 D HN 0.344 nan 8.370 nan 0.000 0.436 57 N N 0.057 118.458 118.700 -0.499 0.000 2.738 57 N HA -0.120 4.623 4.740 0.005 0.000 0.249 57 N C -0.714 174.113 175.510 -1.138 0.000 1.047 57 N CA 1.327 53.667 53.050 -1.184 0.000 0.707 57 N CB -1.586 36.469 38.487 -0.719 0.000 0.937 57 N HN 0.496 nan 8.380 nan 0.000 0.545 58 V N -3.550 115.986 119.914 -0.632 0.000 3.206 58 V HA 0.747 4.871 4.120 0.005 0.000 0.305 58 V C -0.038 176.082 176.094 0.043 0.000 1.257 58 V CA -1.200 60.996 62.300 -0.173 0.000 1.057 58 V CB 2.712 34.466 31.823 -0.116 0.000 1.075 58 V HN 0.040 nan 8.190 nan 0.000 0.443 59 I N 2.022 122.656 120.570 0.107 0.000 2.406 59 I HA 0.546 4.720 4.170 0.005 0.000 0.290 59 I C -0.719 175.435 176.117 0.061 0.000 0.999 59 I CA -0.426 60.939 61.300 0.108 0.000 1.124 59 I CB 1.770 39.849 38.000 0.132 0.000 1.289 59 I HN 0.474 nan 8.210 nan 0.000 0.441 60 I N 4.952 125.539 120.570 0.030 0.000 2.330 60 I HA 0.191 4.364 4.170 0.005 0.000 0.289 60 I C -0.330 175.864 176.117 0.128 0.000 1.001 60 I CA -0.449 60.876 61.300 0.041 0.000 1.193 60 I CB 1.246 39.174 38.000 -0.121 0.000 1.345 60 I HN 0.518 nan 8.210 nan 0.000 0.461 61 D N 8.736 129.237 120.400 0.167 0.000 2.393 61 D HA 0.214 4.857 4.640 0.005 0.000 0.232 61 D C -0.180 176.286 176.300 0.276 0.000 1.192 61 D CA 0.066 54.187 54.000 0.201 0.000 0.882 61 D CB 0.358 41.260 40.800 0.170 0.000 1.038 61 D HN 0.424 nan 8.370 nan 0.000 0.499 62 R N 1.775 122.470 120.500 0.325 0.000 1.234 62 R HA -0.203 4.140 4.340 0.005 0.000 0.419 62 R C -1.202 175.395 176.300 0.496 0.000 1.334 62 R CA 0.204 56.553 56.100 0.416 0.000 1.106 62 R CB -1.345 29.212 30.300 0.428 0.000 3.296 62 R HN 0.450 nan 8.270 nan 0.000 0.499 63 F N 1.648 121.719 119.950 0.201 0.000 3.233 63 F HA 0.418 4.947 4.527 0.005 0.000 0.324 63 F C 1.757 177.371 175.800 -0.309 0.000 1.443 63 F CA 0.017 58.010 58.000 -0.012 0.000 1.043 63 F CB -0.229 38.762 39.000 -0.015 0.000 1.662 63 F HN 0.181 nan 8.300 nan 0.000 0.447 64 V N 0.315 119.548 119.914 -1.134 0.000 2.324 64 V HA -0.311 3.812 4.120 0.005 0.000 0.250 64 V C 1.849 177.658 176.094 -0.474 0.000 1.060 64 V CA 2.143 63.736 62.300 -1.179 0.000 1.042 64 V CB -1.663 29.427 31.823 -1.221 0.000 0.650 64 V HN 0.759 nan 8.190 nan 0.000 0.450 65 Y N 1.213 121.456 120.300 -0.095 0.000 2.207 65 Y HA -0.143 4.410 4.550 0.005 0.000 0.287 65 Y C 3.168 179.044 175.900 -0.040 0.000 1.156 65 Y CA 1.788 59.868 58.100 -0.032 0.000 1.182 65 Y CB -1.179 37.312 38.460 0.052 0.000 0.979 65 Y HN 0.263 nan 8.280 nan 0.000 0.521 66 S N -0.191 115.647 115.700 0.231 0.000 2.368 66 S HA -0.201 4.272 4.470 0.005 0.000 0.224 66 S C 2.165 176.869 174.600 0.174 0.000 1.029 66 S CA 1.171 59.509 58.200 0.230 0.000 0.988 66 S CB -0.489 63.011 63.200 0.501 0.000 0.838 66 S HN 0.606 nan 8.310 nan 0.000 0.462 67 N N 1.136 119.980 118.700 0.240 0.000 2.166 67 N HA -0.120 4.623 4.740 0.005 0.000 0.186 67 N C 1.548 177.175 175.510 0.196 0.000 1.019 67 N CA 0.936 54.203 53.050 0.362 0.000 0.856 67 N CB -0.363 38.361 38.487 0.395 0.000 0.993 67 N HN 0.302 nan 8.380 nan 0.000 0.426 68 L N 0.781 122.028 121.223 0.040 0.000 2.700 68 L HA 0.051 4.394 4.340 0.005 0.000 0.240 68 L C 1.355 178.154 176.870 -0.119 0.000 1.162 68 L CA 0.444 55.276 54.840 -0.015 0.000 0.874 68 L CB 0.102 42.144 42.059 -0.028 0.000 1.001 68 L HN 0.021 nan 8.230 nan 0.000 0.447 69 V N -2.827 116.956 119.914 -0.217 0.000 3.278 69 V HA -0.047 4.076 4.120 0.005 0.000 0.215 69 V C 1.404 177.262 176.094 -0.393 0.000 1.287 69 V CA 0.086 62.110 62.300 -0.459 0.000 1.302 69 V CB -0.369 30.856 31.823 -0.996 0.000 1.228 69 V HN 0.111 nan 8.190 nan 0.000 0.523 70 Y N 1.334 121.546 120.300 -0.147 0.000 2.569 70 Y HA 0.030 4.583 4.550 0.005 0.000 0.293 70 Y C 2.319 177.935 175.900 -0.474 0.000 1.144 70 Y CA 0.778 58.718 58.100 -0.267 0.000 1.321 70 Y CB -0.895 37.562 38.460 -0.006 0.000 0.982 70 Y HN 0.264 nan 8.280 nan 0.000 0.558 71 A N -0.040 122.740 122.820 -0.066 0.000 1.968 71 A HA -0.071 4.252 4.320 0.005 0.000 0.217 71 A C 1.870 179.439 177.584 -0.025 0.000 1.169 71 A CA 0.888 52.977 52.037 0.086 0.000 0.638 71 A CB -0.175 19.024 19.000 0.332 0.000 0.812 71 A HN 0.054 nan 8.150 nan 0.000 0.446 72 K N -0.046 120.295 120.400 -0.100 0.000 2.665 72 K HA 0.140 4.463 4.320 0.005 0.000 0.214 72 K C 0.220 176.715 176.600 -0.174 0.000 1.032 72 K CA 0.298 56.523 56.287 -0.102 0.000 1.198 72 K CB 0.240 32.677 32.500 -0.104 0.000 0.941 72 K HN 0.335 nan 8.250 nan 0.000 0.491 73 K N -0.534 119.688 120.400 -0.296 0.000 2.631 73 K HA 0.198 4.521 4.320 0.005 0.000 0.200 73 K C -0.030 176.319 176.600 -0.418 0.000 1.481 73 K CA 0.282 56.303 56.287 -0.443 0.000 1.087 73 K CB 0.519 32.586 32.500 -0.723 0.000 1.502 73 K HN -0.042 nan 8.250 nan 0.000 0.560 74 F N 2.628 122.544 119.950 -0.057 0.000 2.443 74 F HA 0.420 4.949 4.527 0.003 0.000 0.335 74 F C 0.736 176.600 175.800 0.107 0.000 1.104 74 F CA -1.011 57.002 58.000 0.022 0.000 1.013 74 F CB 0.932 39.937 39.000 0.009 0.000 1.136 74 F HN -0.404 nan 8.300 nan 0.000 0.470 75 K N 1.333 121.920 120.400 0.312 0.000 2.319 75 K HA 0.104 4.427 4.320 0.005 0.000 0.265 75 K C -0.601 176.135 176.600 0.226 0.000 1.000 75 K CA -0.088 56.326 56.287 0.212 0.000 0.943 75 K CB 0.180 32.771 32.500 0.151 0.000 0.950 75 K HN 0.602 nan 8.250 nan 0.000 0.485 76 D N 0.948 121.441 120.400 0.154 0.000 2.737 76 D HA -0.242 4.401 4.640 0.005 0.000 0.238 76 D C -1.378 175.001 176.300 0.130 0.000 1.157 76 D CA 1.146 55.203 54.000 0.096 0.000 0.694 76 D CB -1.310 39.514 40.800 0.039 0.000 1.021 76 D HN 0.401 nan 8.370 nan 0.000 0.420 77 Y N 0.109 120.437 120.300 0.046 0.000 2.329 77 Y HA 0.369 4.922 4.550 0.006 0.000 0.328 77 Y C 0.023 175.958 175.900 0.058 0.000 0.992 77 Y CA -0.639 57.501 58.100 0.066 0.000 1.151 77 Y CB 1.282 39.864 38.460 0.202 0.000 1.150 77 Y HN -0.089 nan 8.280 nan 0.000 0.450 78 S N 5.653 121.303 115.700 -0.083 0.000 2.593 78 S HA 0.591 5.064 4.470 0.005 0.000 0.269 78 S C -0.405 174.252 174.600 0.095 0.000 1.334 78 S CA -0.207 57.988 58.200 -0.009 0.000 1.015 78 S CB 0.420 63.572 63.200 -0.080 0.000 0.912 78 S HN 0.534 nan 8.310 nan 0.000 0.541 79 I N 0.865 121.495 120.570 0.100 0.000 2.828 79 I HA 0.419 4.593 4.170 0.005 0.000 0.302 79 I C -0.844 175.328 176.117 0.092 0.000 1.101 79 I CA -0.923 60.455 61.300 0.131 0.000 1.031 79 I CB 1.336 39.400 38.000 0.106 0.000 1.231 79 I HN 0.308 nan 8.210 nan 0.000 0.427 80 L N 2.636 123.923 121.223 0.107 0.000 2.371 80 L HA 0.353 4.696 4.340 0.005 0.000 0.272 80 L C 0.647 177.525 176.870 0.014 0.000 1.124 80 L CA -0.397 54.492 54.840 0.082 0.000 0.816 80 L CB 1.386 43.517 42.059 0.121 0.000 1.129 80 L HN 0.735 nan 8.230 nan 0.000 0.448 81 T N -1.998 112.532 114.554 -0.040 0.000 2.882 81 T HA 0.133 4.486 4.350 0.005 0.000 0.287 81 T C 0.925 175.605 174.700 -0.032 0.000 1.014 81 T CA -0.760 61.307 62.100 -0.054 0.000 1.049 81 T CB 1.255 70.058 68.868 -0.108 0.000 1.001 81 T HN 0.613 nan 8.240 nan 0.000 0.525 82 E N 0.832 121.021 120.200 -0.019 0.000 2.118 82 E HA -0.237 4.116 4.350 0.005 0.000 0.195 82 E C 2.400 179.011 176.600 0.018 0.000 0.992 82 E CA 1.514 57.916 56.400 0.004 0.000 0.804 82 E CB -0.119 29.585 29.700 0.006 0.000 0.741 82 E HN 0.747 nan 8.360 nan 0.000 0.458 83 R N 0.915 121.410 120.500 -0.009 0.000 2.075 83 R HA -0.135 4.208 4.340 0.005 0.000 0.232 83 R C 2.117 178.441 176.300 0.040 0.000 1.126 83 R CA 1.267 57.371 56.100 0.007 0.000 0.963 83 R CB -0.478 29.794 30.300 -0.047 0.000 0.858 83 R HN 0.138 nan 8.270 nan 0.000 0.435 84 Q N 0.688 120.452 119.800 -0.061 0.000 2.170 84 Q HA -0.087 4.256 4.340 0.005 0.000 0.203 84 Q C 2.121 178.297 176.000 0.293 0.000 0.976 84 Q CA 1.217 57.012 55.803 -0.014 0.000 0.858 84 Q CB -0.059 28.478 28.738 -0.334 0.000 0.907 84 Q HN 0.316 nan 8.270 nan 0.000 0.433 85 L N 0.475 121.782 121.223 0.141 0.000 2.007 85 L HA -0.149 4.194 4.340 0.005 0.000 0.205 85 L C 2.166 179.118 176.870 0.137 0.000 1.073 85 L CA 1.494 56.389 54.840 0.093 0.000 0.744 85 L CB -0.068 41.999 42.059 0.013 0.000 0.898 85 L HN -0.024 nan 8.230 nan 0.000 0.435 86 R N -1.284 119.299 120.500 0.139 0.000 2.159 86 R HA -0.221 4.122 4.340 0.005 0.000 0.237 86 R C 2.190 178.599 176.300 0.183 0.000 1.131 86 R CA 1.835 58.019 56.100 0.140 0.000 0.982 86 R CB -0.673 29.698 30.300 0.117 0.000 0.868 86 R HN 0.379 nan 8.270 nan 0.000 0.453 87 F N 1.198 121.213 119.950 0.108 0.000 2.113 87 F HA -0.125 4.404 4.527 0.005 0.000 0.297 87 F C 2.010 177.888 175.800 0.129 0.000 1.103 87 F CA 1.406 59.490 58.000 0.140 0.000 1.248 87 F CB -0.029 39.112 39.000 0.236 0.000 0.999 87 F HN -0.139 nan 8.300 nan 0.000 0.475 88 I N 0.331 121.071 120.570 0.283 0.000 2.252 88 I HA -0.248 3.925 4.170 0.005 0.000 0.245 88 I C 2.133 178.285 176.117 0.059 0.000 1.102 88 I CA 1.530 62.907 61.300 0.129 0.000 1.385 88 I CB -0.627 37.463 38.000 0.150 0.000 1.064 88 I HN 0.248 nan 8.210 nan 0.000 0.414 89 E N 0.617 120.864 120.200 0.079 0.000 2.153 89 E HA -0.290 4.064 4.350 0.005 0.000 0.194 89 E C 1.587 178.216 176.600 0.048 0.000 0.988 89 E CA 1.646 58.104 56.400 0.096 0.000 0.811 89 E CB -0.217 29.560 29.700 0.129 0.000 0.746 89 E HN 0.526 nan 8.360 nan 0.000 0.466 90 D N 1.292 121.686 120.400 -0.009 0.000 2.117 90 D HA -0.183 4.460 4.640 0.005 0.000 0.198 90 D C 1.933 178.170 176.300 -0.105 0.000 0.982 90 D CA 1.127 55.093 54.000 -0.056 0.000 0.828 90 D CB 0.036 40.772 40.800 -0.106 0.000 0.967 90 D HN -0.060 nan 8.370 nan 0.000 0.464 91 K N -0.099 120.198 120.400 -0.172 0.000 2.362 91 K HA -0.043 4.280 4.320 0.005 0.000 0.200 91 K C 1.734 178.287 176.600 -0.079 0.000 1.046 91 K CA 1.069 57.258 56.287 -0.162 0.000 0.952 91 K CB -0.103 32.269 32.500 -0.214 0.000 0.753 91 K HN 0.531 nan 8.250 nan 0.000 0.466 92 I N -2.880 117.671 120.570 -0.031 0.000 4.227 92 I HA 0.054 4.227 4.170 0.005 0.000 0.334 92 I C 1.417 177.531 176.117 -0.004 0.000 1.341 92 I CA -0.340 60.955 61.300 -0.008 0.000 1.123 92 I CB 0.113 38.140 38.000 0.046 0.000 1.097 92 I HN -0.104 nan 8.210 nan 0.000 0.399 93 K N 2.688 123.091 120.400 0.004 0.000 2.189 93 K HA -0.163 4.160 4.320 0.005 0.000 0.207 93 K C 1.775 178.316 176.600 -0.098 0.000 1.046 93 K CA 2.058 58.361 56.287 0.027 0.000 0.928 93 K CB -0.516 32.007 32.500 0.038 0.000 0.720 93 K HN 0.441 nan 8.250 nan 0.000 0.458 94 A N 1.778 124.445 122.820 -0.255 0.000 2.095 94 A HA -0.008 4.315 4.320 0.005 0.000 0.212 94 A C 1.453 178.666 177.584 -0.618 0.000 1.162 94 A CA 0.585 52.214 52.037 -0.681 0.000 0.753 94 A CB -0.035 18.723 19.000 -0.403 0.000 0.840 94 A HN 0.531 nan 8.150 nan 0.000 0.468 95 K N -0.940 119.326 120.400 -0.224 0.000 2.564 95 K HA 0.660 4.983 4.320 0.005 0.000 0.205 95 K C -0.077 176.537 176.600 0.024 0.000 1.053 95 K CA 0.248 56.488 56.287 -0.078 0.000 1.072 95 K CB 0.551 33.007 32.500 -0.072 0.000 0.822 95 K HN 0.168 nan 8.250 nan 0.000 0.497 96 A N 1.381 124.250 122.820 0.082 0.000 2.342 96 A HA 0.612 4.935 4.320 0.005 0.000 0.323 96 A C -1.042 176.683 177.584 0.235 0.000 1.125 96 A CA -0.790 51.333 52.037 0.142 0.000 0.785 96 A CB 1.030 20.115 19.000 0.142 0.000 1.221 96 A HN 0.103 nan 8.150 nan 0.000 0.463 97 K N 2.367 122.895 120.400 0.214 0.000 2.521 97 K HA 0.393 4.716 4.320 0.005 0.000 0.248 97 K C -1.130 175.632 176.600 0.270 0.000 0.978 97 K CA -0.364 56.075 56.287 0.253 0.000 0.947 97 K CB 1.519 34.113 32.500 0.158 0.000 1.165 97 K HN 0.448 nan 8.250 nan 0.000 0.445 98 V N 3.756 123.869 119.914 0.332 0.000 2.408 98 V HA 0.253 4.376 4.120 0.005 0.000 0.267 98 V C 0.289 176.585 176.094 0.338 0.000 1.047 98 V CA -0.820 61.656 62.300 0.293 0.000 0.937 98 V CB 1.245 33.194 31.823 0.209 0.000 0.999 98 V HN 0.268 nan 8.190 nan 0.000 0.472 99 V N 5.843 125.957 119.914 0.335 0.000 2.459 99 V HA 0.379 4.502 4.120 0.005 0.000 0.295 99 V C -0.846 175.497 176.094 0.414 0.000 1.029 99 V CA -0.721 61.827 62.300 0.413 0.000 0.874 99 V CB 1.669 33.720 31.823 0.380 0.000 0.985 99 V HN 0.760 nan 8.190 nan 0.000 0.438 100 Y N 6.174 126.630 120.300 0.259 0.000 2.388 100 Y HA 0.622 5.175 4.550 0.005 0.000 0.328 100 Y C -0.784 175.302 175.900 0.309 0.000 0.963 100 Y CA -1.260 56.958 58.100 0.195 0.000 1.240 100 Y CB 1.103 39.611 38.460 0.080 0.000 1.118 100 Y HN 0.517 nan 8.280 nan 0.000 0.484 101 L N 8.254 129.468 121.223 -0.014 0.000 2.264 101 L HA 0.438 4.781 4.340 0.005 0.000 0.289 101 L C 0.020 176.685 176.870 -0.341 0.000 1.044 101 L CA -0.503 54.293 54.840 -0.073 0.000 0.807 101 L CB 0.618 42.711 42.059 0.057 0.000 1.192 101 L HN 0.710 nan 8.230 nan 0.000 0.425 102 H N 2.345 121.127 119.070 -0.479 0.000 3.220 102 H HA 0.959 5.518 4.556 0.005 0.000 0.299 102 H C -1.195 174.043 175.328 -0.150 0.000 1.604 102 H CA -1.056 54.741 56.048 -0.419 0.000 1.260 102 H CB 1.980 31.364 29.762 -0.630 0.000 1.846 102 H HN 0.576 nan 8.280 nan 0.000 0.632 103 A N 0.279 123.035 122.820 -0.106 0.000 2.567 103 A HA 0.331 4.654 4.320 0.005 0.000 0.291 103 A C -1.678 175.932 177.584 0.042 0.000 1.048 103 A CA -0.741 51.247 52.037 -0.082 0.000 0.661 103 A CB 0.895 19.857 19.000 -0.065 0.000 1.288 103 A HN 0.604 nan 8.150 nan 0.000 0.424 104 D N 1.141 121.560 120.400 0.031 0.000 2.399 104 D HA 0.328 4.971 4.640 0.005 0.000 0.241 104 D C -1.521 174.799 176.300 0.033 0.000 1.133 104 D CA -1.065 52.963 54.000 0.047 0.000 0.890 104 D CB 0.685 41.502 40.800 0.027 0.000 1.201 104 D HN 0.150 nan 8.370 nan 0.000 0.432 105 P HA -0.189 nan 4.420 nan 0.000 0.215 105 P C 1.238 178.545 177.300 0.012 0.000 1.157 105 P CA 1.727 64.844 63.100 0.029 0.000 0.874 105 P CB 0.121 31.839 31.700 0.030 0.000 0.790 106 S N -0.901 114.805 115.700 0.009 0.000 2.359 106 S HA -0.145 4.329 4.470 0.005 0.000 0.224 106 S C 2.051 176.649 174.600 -0.004 0.000 1.035 106 S CA 1.650 59.850 58.200 0.001 0.000 1.018 106 S CB -1.852 61.348 63.200 0.001 0.000 0.876 106 S HN -0.043 nan 8.310 nan 0.000 0.448 107 V N 2.361 122.273 119.914 -0.002 0.000 2.343 107 V HA -0.132 3.991 4.120 0.005 0.000 0.247 107 V C 2.413 178.498 176.094 -0.016 0.000 1.051 107 V CA 1.711 64.007 62.300 -0.007 0.000 1.036 107 V CB -0.823 30.997 31.823 -0.005 0.000 0.654 107 V HN 0.459 nan 8.190 nan 0.000 0.451 108 I N -0.391 120.169 120.570 -0.017 0.000 2.226 108 I HA -0.258 3.915 4.170 0.005 0.000 0.245 108 I C 2.546 178.645 176.117 -0.031 0.000 1.100 108 I CA 1.637 62.919 61.300 -0.030 0.000 1.374 108 I CB -0.337 37.655 38.000 -0.013 0.000 1.057 108 I HN 0.279 nan 8.210 nan 0.000 0.413 109 K N 0.625 121.011 120.400 -0.024 0.000 2.057 109 K HA -0.210 4.113 4.320 0.005 0.000 0.207 109 K C 2.224 178.805 176.600 -0.032 0.000 1.049 109 K CA 1.031 57.298 56.287 -0.033 0.000 0.931 109 K CB -0.171 32.312 32.500 -0.028 0.000 0.714 109 K HN 0.110 nan 8.250 nan 0.000 0.440 110 K N 1.917 122.304 120.400 -0.022 0.000 2.032 110 K HA -0.174 4.149 4.320 0.005 0.000 0.209 110 K C 1.884 178.473 176.600 -0.019 0.000 1.048 110 K CA 1.598 57.875 56.287 -0.017 0.000 0.927 110 K CB -0.061 32.433 32.500 -0.009 0.000 0.712 110 K HN 0.106 nan 8.250 nan 0.000 0.441 111 R N 0.289 120.773 120.500 -0.027 0.000 2.115 111 R HA -0.014 4.329 4.340 0.005 0.000 0.230 111 R C 2.605 178.883 176.300 -0.037 0.000 1.111 111 R CA 1.054 57.133 56.100 -0.035 0.000 0.976 111 R CB -0.273 29.982 30.300 -0.074 0.000 0.870 111 R HN 0.188 nan 8.270 nan 0.000 0.445 112 L N 0.205 121.402 121.223 -0.043 0.000 2.027 112 L HA -0.156 4.188 4.340 0.005 0.000 0.206 112 L C 2.632 179.479 176.870 -0.039 0.000 1.074 112 L CA 1.415 56.227 54.840 -0.046 0.000 0.745 112 L CB -0.295 41.721 42.059 -0.071 0.000 0.898 112 L HN 0.126 nan 8.230 nan 0.000 0.433 113 R N -0.665 119.813 120.500 -0.037 0.000 2.081 113 R HA -0.145 4.198 4.340 0.005 0.000 0.235 113 R C 2.182 178.475 176.300 -0.013 0.000 1.131 113 R CA 1.380 57.464 56.100 -0.027 0.000 0.960 113 R CB -0.500 29.785 30.300 -0.024 0.000 0.856 113 R HN 0.193 nan 8.270 nan 0.000 0.436 114 V N 0.678 120.587 119.914 -0.009 0.000 2.469 114 V HA -0.251 3.872 4.120 0.005 0.000 0.251 114 V C 2.297 178.394 176.094 0.005 0.000 1.064 114 V CA 1.768 64.069 62.300 0.001 0.000 1.066 114 V CB -0.505 31.322 31.823 0.006 0.000 0.667 114 V HN 0.285 nan 8.190 nan 0.000 0.461 115 R N -0.074 120.427 120.500 0.002 0.000 2.200 115 R HA 0.133 4.476 4.340 0.005 0.000 0.208 115 R C 1.392 177.703 176.300 0.017 0.000 1.033 115 R CA 0.923 57.029 56.100 0.011 0.000 1.000 115 R CB 0.191 30.496 30.300 0.009 0.000 0.906 115 R HN 0.561 nan 8.270 nan 0.000 0.462 116 G N 1.278 110.084 108.800 0.011 0.000 2.215 116 G HA2 -0.175 3.788 3.960 0.005 0.000 0.198 116 G HA3 -0.175 3.788 3.960 0.005 0.000 0.198 116 G C -1.029 173.891 174.900 0.032 0.000 1.047 116 G CA -0.104 45.007 45.100 0.018 0.000 0.747 116 G HN 0.311 nan 8.290 nan 0.000 0.495 117 D N -0.273 120.137 120.400 0.016 0.000 2.362 117 D HA 0.451 5.095 4.640 0.005 0.000 0.242 117 D C 1.306 177.617 176.300 0.018 0.000 1.132 117 D CA -0.111 53.910 54.000 0.035 0.000 0.907 117 D CB 0.985 41.713 40.800 -0.121 0.000 1.195 117 D HN 0.407 nan 8.370 nan 0.000 0.429 118 E N 0.069 120.336 120.200 0.112 0.000 2.434 118 E HA -0.046 4.307 4.350 0.005 0.000 0.207 118 E C 0.878 177.539 176.600 0.102 0.000 0.929 118 E CA -0.019 56.433 56.400 0.088 0.000 1.001 118 E CB 0.307 30.070 29.700 0.104 0.000 1.016 118 E HN 0.576 nan 8.360 nan 0.000 0.502 119 Y N -0.310 119.999 120.300 0.014 0.000 2.482 119 Y HA 0.244 4.796 4.550 0.004 0.000 0.270 119 Y C 0.905 176.820 175.900 0.025 0.000 1.152 119 Y CA -0.663 57.449 58.100 0.020 0.000 1.292 119 Y CB -0.160 38.314 38.460 0.024 0.000 1.070 119 Y HN -0.144 nan 8.280 nan 0.000 0.528 120 I N 3.471 123.675 120.570 -0.611 0.000 3.311 120 I HA -0.186 3.987 4.170 0.005 0.000 0.304 120 I C 0.454 176.436 176.117 -0.226 0.000 1.245 120 I CA 0.808 61.803 61.300 -0.507 0.000 1.369 120 I CB 0.182 37.999 38.000 -0.306 0.000 1.433 120 I HN 0.443 nan 8.210 nan 0.000 0.525 121 E N 6.583 126.681 120.200 -0.170 0.000 2.002 121 E HA -0.089 4.264 4.350 0.005 0.000 0.205 121 E C 1.589 178.159 176.600 -0.050 0.000 1.020 121 E CA 2.290 58.657 56.400 -0.056 0.000 0.856 121 E CB -0.361 29.331 29.700 -0.013 0.000 0.788 121 E HN 0.942 nan 8.360 nan 0.000 0.477 122 G N -1.810 106.962 108.800 -0.046 0.000 2.485 122 G HA2 -0.157 3.806 3.960 0.005 0.000 0.181 122 G HA3 -0.157 3.806 3.960 0.005 0.000 0.181 122 G C 0.955 175.846 174.900 -0.015 0.000 0.999 122 G CA 0.369 45.449 45.100 -0.033 0.000 0.721 122 G HN 0.160 nan 8.290 nan 0.000 0.486 123 K N 0.456 120.851 120.400 -0.007 0.000 2.611 123 K HA 0.114 4.437 4.320 0.005 0.000 0.209 123 K C 1.198 177.804 176.600 0.010 0.000 1.658 123 K CA 1.033 57.322 56.287 0.002 0.000 1.080 123 K CB 0.309 32.810 32.500 0.003 0.000 1.430 123 K HN 0.103 nan 8.250 nan 0.000 0.596 124 D N 1.143 121.549 120.400 0.011 0.000 2.221 124 D HA -0.125 4.518 4.640 0.005 0.000 0.204 124 D C 1.612 177.934 176.300 0.037 0.000 0.982 124 D CA 1.346 55.359 54.000 0.022 0.000 0.857 124 D CB 0.138 40.957 40.800 0.032 0.000 0.934 124 D HN 0.251 nan 8.370 nan 0.000 0.475 125 I N 1.060 121.651 120.570 0.036 0.000 2.179 125 I HA -0.208 3.965 4.170 0.005 0.000 0.242 125 I C 1.981 178.135 176.117 0.062 0.000 1.088 125 I CA 1.127 62.462 61.300 0.058 0.000 1.357 125 I CB -0.632 37.389 38.000 0.036 0.000 1.051 125 I HN 0.023 nan 8.210 nan 0.000 0.409 126 D N 0.201 120.625 120.400 0.041 0.000 2.116 126 D HA -0.231 4.412 4.640 0.005 0.000 0.193 126 D C 2.330 178.655 176.300 0.042 0.000 0.998 126 D CA 1.982 56.006 54.000 0.040 0.000 0.836 126 D CB -0.292 40.523 40.800 0.024 0.000 0.951 126 D HN 0.359 nan 8.370 nan 0.000 0.449 127 S N 0.170 115.888 115.700 0.029 0.000 2.356 127 S HA -0.106 4.368 4.470 0.005 0.000 0.223 127 S C 2.236 176.849 174.600 0.022 0.000 1.032 127 S CA 0.488 58.696 58.200 0.014 0.000 1.005 127 S CB -0.248 62.950 63.200 -0.004 0.000 0.867 127 S HN 0.169 nan 8.310 nan 0.000 0.449 128 I N 0.845 121.446 120.570 0.053 0.000 2.163 128 I HA -0.207 3.966 4.170 0.005 0.000 0.243 128 I C 2.203 178.444 176.117 0.207 0.000 1.085 128 I CA 1.090 62.449 61.300 0.097 0.000 1.347 128 I CB -0.352 37.756 38.000 0.180 0.000 1.044 128 I HN 0.313 nan 8.210 nan 0.000 0.408 129 L N 0.349 121.688 121.223 0.192 0.000 2.056 129 L HA -0.208 4.135 4.340 0.005 0.000 0.207 129 L C 2.552 179.514 176.870 0.152 0.000 1.078 129 L CA 1.711 56.681 54.840 0.216 0.000 0.749 129 L CB -0.843 41.307 42.059 0.151 0.000 0.901 129 L HN 0.251 nan 8.230 nan 0.000 0.433 130 E N -0.523 119.725 120.200 0.080 0.000 2.150 130 E HA -0.225 4.128 4.350 0.005 0.000 0.193 130 E C 2.202 178.804 176.600 0.004 0.000 0.985 130 E CA 0.951 57.372 56.400 0.034 0.000 0.814 130 E CB 0.034 29.743 29.700 0.015 0.000 0.752 130 E HN 0.288 nan 8.360 nan 0.000 0.466 131 L N 0.047 121.263 121.223 -0.011 0.000 2.072 131 L HA -0.122 4.221 4.340 0.005 0.000 0.205 131 L C 2.055 178.845 176.870 -0.134 0.000 1.079 131 L CA 1.503 56.286 54.840 -0.094 0.000 0.752 131 L CB -0.765 41.197 42.059 -0.161 0.000 0.906 131 L HN 0.162 nan 8.230 nan 0.000 0.436 132 Y N 0.508 120.738 120.300 -0.118 0.000 2.097 132 Y HA -0.313 4.240 4.550 0.004 0.000 0.282 132 Y C 2.629 178.340 175.900 -0.315 0.000 1.152 132 Y CA 2.186 60.168 58.100 -0.197 0.000 1.136 132 Y CB -0.268 38.127 38.460 -0.108 0.000 0.975 132 Y HN 0.256 nan 8.280 nan 0.000 0.498 133 R N -0.087 120.376 120.500 -0.062 0.000 2.285 133 R HA -0.135 4.208 4.340 0.005 0.000 0.213 133 R C 1.601 177.820 176.300 -0.134 0.000 1.068 133 R CA 1.573 57.577 56.100 -0.160 0.000 1.004 133 R CB -0.274 29.984 30.300 -0.070 0.000 0.873 133 R HN 0.246 nan 8.270 nan 0.000 0.467 134 E N 1.064 121.202 120.200 -0.104 0.000 2.060 134 E HA 0.031 4.384 4.350 0.005 0.000 0.189 134 E C 0.432 176.971 176.600 -0.101 0.000 0.974 134 E CA 0.594 56.940 56.400 -0.090 0.000 0.808 134 E CB 0.226 29.880 29.700 -0.077 0.000 0.768 134 E HN 0.146 nan 8.360 nan 0.000 0.453 138 N N 1.978 120.642 118.700 -0.060 0.000 2.451 138 N HA 0.503 5.246 4.740 0.005 0.000 0.264 138 N C -0.280 175.248 175.510 0.030 0.000 1.167 138 N CA 0.196 53.236 53.050 -0.016 0.000 0.898 138 N CB 1.073 39.557 38.487 -0.005 0.000 1.176 138 N HN 0.384 nan 8.380 nan 0.000 0.507 139 A N -0.365 122.458 122.820 0.004 0.000 2.304 139 A HA 0.608 4.931 4.320 0.005 0.000 0.301 139 A C 1.335 178.969 177.584 0.082 0.000 1.132 139 A CA -0.559 51.529 52.037 0.085 0.000 0.819 139 A CB 0.813 19.777 19.000 -0.060 0.000 1.094 139 A HN 0.322 nan 8.150 nan 0.000 0.492 140 G N 0.775 109.668 108.800 0.155 0.000 2.539 140 G HA2 0.269 4.232 3.960 0.005 0.000 0.215 140 G HA3 0.269 4.232 3.960 0.005 0.000 0.215 140 G C 0.546 175.542 174.900 0.159 0.000 1.141 140 G CA 0.185 45.363 45.100 0.131 0.000 0.806 140 G HN 0.554 nan 8.290 nan 0.000 0.533 141 L N -0.268 121.076 121.223 0.203 0.000 2.431 141 L HA 0.460 4.803 4.340 0.005 0.000 0.260 141 L C 0.120 177.117 176.870 0.213 0.000 1.098 141 L CA -1.305 53.686 54.840 0.252 0.000 0.800 141 L CB 0.691 42.918 42.059 0.280 0.000 1.210 141 L HN 0.004 nan 8.230 nan 0.000 0.465 142 H N -0.487 118.631 119.070 0.081 0.000 2.562 142 H HA 0.367 4.926 4.556 0.005 0.000 0.352 142 H C -0.120 175.171 175.328 -0.062 0.000 1.125 142 H CA -0.281 55.752 56.048 -0.026 0.000 1.379 142 H CB 1.118 30.869 29.762 -0.018 0.000 1.464 142 H HN 0.586 nan 8.280 nan 0.000 0.563 143 T N -0.065 114.403 114.554 -0.144 0.000 2.893 143 T HA 0.571 4.924 4.350 0.005 0.000 0.291 143 T C -1.108 173.394 174.700 -0.331 0.000 1.028 143 T CA -0.899 61.124 62.100 -0.130 0.000 0.995 143 T CB 1.050 69.823 68.868 -0.159 0.000 1.051 143 T HN 0.383 nan 8.240 nan 0.000 0.470 144 Y N 1.182 121.485 120.300 0.004 0.000 2.376 144 Y HA 0.601 5.153 4.550 0.005 0.000 0.340 144 Y C 0.521 176.353 175.900 -0.114 0.000 0.965 144 Y CA -0.661 57.352 58.100 -0.144 0.000 1.078 144 Y CB 2.309 40.713 38.460 -0.093 0.000 1.193 144 Y HN 1.004 nan 8.280 nan 0.000 0.452 145 S N 2.750 118.335 115.700 -0.192 0.000 2.526 145 S HA 0.624 5.097 4.470 0.005 0.000 0.293 145 S C -1.574 172.893 174.600 -0.223 0.000 1.092 145 S CA -0.791 57.422 58.200 0.021 0.000 0.980 145 S CB 1.540 64.866 63.200 0.209 0.000 1.048 145 S HN 0.640 nan 8.310 nan 0.000 0.483 146 W N 1.727 123.120 121.300 0.156 0.000 2.739 146 W HA 0.298 4.960 4.660 0.004 0.000 0.331 146 W C -0.868 175.576 176.519 -0.126 0.000 1.049 146 W CA -0.567 56.817 57.345 0.065 0.000 1.234 146 W CB 2.064 31.527 29.460 0.005 0.000 1.404 146 W HN 0.761 nan 8.180 nan 0.000 0.477 147 D N 1.829 122.291 120.400 0.104 0.000 2.352 147 D HA 0.015 4.658 4.640 0.005 0.000 0.245 147 D C 1.452 177.766 176.300 0.024 0.000 1.224 147 D CA 0.312 54.158 54.000 -0.256 0.000 0.879 147 D CB 0.988 41.758 40.800 -0.050 0.000 1.057 147 D HN 0.330 nan 8.370 nan 0.000 0.491 148 T N 0.270 114.791 114.554 -0.056 0.000 3.227 148 T HA 0.069 4.422 4.350 0.005 0.000 0.257 148 T C 1.491 176.256 174.700 0.109 0.000 1.162 148 T CA 0.389 62.562 62.100 0.123 0.000 1.051 148 T CB 0.050 69.043 68.868 0.208 0.000 0.953 148 T HN 0.316 nan 8.240 nan 0.000 0.535 149 G N -0.367 108.435 108.800 0.003 0.000 2.833 149 G HA2 0.071 4.034 3.960 0.005 0.000 0.210 149 G HA3 0.071 4.034 3.960 0.005 0.000 0.210 149 G C 1.491 176.338 174.900 -0.088 0.000 1.139 149 G CA -0.088 45.002 45.100 -0.017 0.000 0.771 149 G HN 0.410 nan 8.290 nan 0.000 0.535 150 Q N -0.782 118.923 119.800 -0.158 0.000 2.423 150 Q HA 0.131 4.475 4.340 0.005 0.000 0.231 150 Q C -0.365 175.283 176.000 -0.586 0.000 0.894 150 Q CA 0.184 55.729 55.803 -0.430 0.000 0.938 150 Q CB 0.545 28.922 28.738 -0.603 0.000 1.079 150 Q HN 0.471 nan 8.270 nan 0.000 0.552 151 W N 1.372 122.680 121.300 0.013 0.000 2.689 151 W HA 0.429 5.093 4.660 0.005 0.000 0.340 151 W C 0.392 176.876 176.519 -0.058 0.000 1.060 151 W CA -0.814 56.530 57.345 -0.002 0.000 1.218 151 W CB 1.003 30.498 29.460 0.059 0.000 1.410 151 W HN -0.133 nan 8.180 nan 0.000 0.528 152 S N -0.219 115.553 115.700 0.120 0.000 2.624 152 S HA 0.114 4.588 4.470 0.005 0.000 0.263 152 S C 1.308 175.852 174.600 -0.092 0.000 1.287 152 S CA -0.010 58.157 58.200 -0.056 0.000 0.990 152 S CB 1.458 64.607 63.200 -0.084 0.000 0.950 152 S HN 0.565 nan 8.310 nan 0.000 0.561 153 S N 0.042 115.607 115.700 -0.225 0.000 2.400 153 S HA -0.183 4.290 4.470 0.005 0.000 0.232 153 S C 1.450 175.955 174.600 -0.158 0.000 1.025 153 S CA 1.643 59.726 58.200 -0.195 0.000 0.993 153 S CB -0.816 62.220 63.200 -0.274 0.000 0.808 153 S HN 0.768 nan 8.310 nan 0.000 0.478 154 D N 0.506 120.821 120.400 -0.142 0.000 2.103 154 D HA -0.063 4.580 4.640 0.005 0.000 0.199 154 D C 1.970 178.194 176.300 -0.127 0.000 0.978 154 D CA 1.091 55.019 54.000 -0.120 0.000 0.829 154 D CB -0.111 40.633 40.800 -0.094 0.000 0.981 154 D HN 0.635 nan 8.370 nan 0.000 0.464 155 E N 0.327 120.472 120.200 -0.092 0.000 2.110 155 E HA -0.131 4.222 4.350 0.005 0.000 0.193 155 E C 2.380 178.826 176.600 -0.256 0.000 0.988 155 E CA 0.497 56.841 56.400 -0.093 0.000 0.804 155 E CB 0.102 29.843 29.700 0.070 0.000 0.745 155 E HN 0.376 nan 8.360 nan 0.000 0.458 156 I N 1.342 121.714 120.570 -0.330 0.000 2.163 156 I HA -0.240 3.933 4.170 0.005 0.000 0.240 156 I C 2.633 178.362 176.117 -0.648 0.000 1.081 156 I CA 0.948 61.828 61.300 -0.701 0.000 1.353 156 I CB -0.385 37.277 38.000 -0.562 0.000 1.054 156 I HN 0.071 nan 8.210 nan 0.000 0.407 157 A N 0.796 123.387 122.820 -0.382 0.000 1.940 157 A HA -0.235 4.088 4.320 0.005 0.000 0.219 157 A C 2.312 179.735 177.584 -0.268 0.000 1.176 157 A CA 1.681 53.540 52.037 -0.297 0.000 0.631 157 A CB -0.477 18.409 19.000 -0.189 0.000 0.814 157 A HN 0.344 nan 8.150 nan 0.000 0.446 158 K N -0.588 119.670 120.400 -0.236 0.000 2.025 158 K HA -0.145 4.178 4.320 0.005 0.000 0.207 158 K C 1.608 178.110 176.600 -0.164 0.000 1.049 158 K CA 1.402 57.592 56.287 -0.162 0.000 0.933 158 K CB -0.291 32.135 32.500 -0.123 0.000 0.714 158 K HN 0.370 nan 8.250 nan 0.000 0.438 159 D N 1.126 121.361 120.400 -0.276 0.000 2.106 159 D HA -0.161 4.482 4.640 0.005 0.000 0.191 159 D C 1.887 178.096 176.300 -0.152 0.000 0.997 159 D CA 1.140 55.012 54.000 -0.214 0.000 0.834 159 D CB -0.259 40.389 40.800 -0.254 0.000 0.956 159 D HN 0.139 nan 8.370 nan 0.000 0.448 160 I N 0.513 120.876 120.570 -0.345 0.000 2.179 160 I HA -0.241 3.933 4.170 0.005 0.000 0.242 160 I C 2.428 178.461 176.117 -0.141 0.000 1.088 160 I CA 0.689 61.848 61.300 -0.235 0.000 1.357 160 I CB -0.174 37.639 38.000 -0.312 0.000 1.051 160 I HN -0.003 nan 8.210 nan 0.000 0.409 161 I N 0.003 120.485 120.570 -0.148 0.000 2.208 161 I HA -0.350 3.823 4.170 0.005 0.000 0.245 161 I C 2.483 178.552 176.117 -0.080 0.000 1.097 161 I CA 1.665 62.887 61.300 -0.131 0.000 1.363 161 I CB -0.317 37.609 38.000 -0.124 0.000 1.051 161 I HN 0.166 nan 8.210 nan 0.000 0.413 162 F N 1.066 120.920 119.950 -0.161 0.000 2.146 162 F HA -0.188 4.342 4.527 0.005 0.000 0.298 162 F C 2.237 177.954 175.800 -0.138 0.000 1.096 162 F CA 1.538 59.457 58.000 -0.136 0.000 1.275 162 F CB -0.151 38.778 39.000 -0.119 0.000 1.008 162 F HN -0.123 nan 8.300 nan 0.000 0.480 163 L N -0.734 120.550 121.223 0.102 0.000 1.994 163 L HA -0.252 4.091 4.340 0.005 0.000 0.208 163 L C 2.401 179.205 176.870 -0.109 0.000 1.071 163 L CA 1.329 56.154 54.840 -0.025 0.000 0.745 163 L CB -0.852 41.124 42.059 -0.138 0.000 0.892 163 L HN -0.009 nan 8.230 nan 0.000 0.431 164 V N -0.040 119.810 119.914 -0.107 0.000 2.252 164 V HA -0.339 3.784 4.120 0.005 0.000 0.249 164 V C 2.183 178.193 176.094 -0.140 0.000 1.056 164 V CA 2.099 64.350 62.300 -0.081 0.000 1.022 164 V CB -0.599 31.164 31.823 -0.099 0.000 0.641 164 V HN 0.489 nan 8.190 nan 0.000 0.445 165 E N -0.576 119.479 120.200 -0.242 0.000 2.472 165 E HA -0.074 4.279 4.350 0.005 0.000 0.200 165 E C 1.780 178.086 176.600 -0.490 0.000 1.046 165 E CA 0.278 56.451 56.400 -0.378 0.000 0.871 165 E CB 0.028 29.508 29.700 -0.367 0.000 0.806 165 E HN 0.369 nan 8.360 nan 0.000 0.533 166 L N 0.656 121.675 121.223 -0.339 0.000 2.640 166 L HA 0.049 4.392 4.340 0.005 0.000 0.230 166 L C 1.520 178.363 176.870 -0.045 0.000 1.123 166 L CA 0.615 55.336 54.840 -0.198 0.000 0.900 166 L CB 0.088 42.028 42.059 -0.199 0.000 1.146 166 L HN 0.014 nan 8.230 nan 0.000 0.484 167 E N -0.055 120.112 120.200 -0.055 0.000 2.209 167 E HA -0.224 4.129 4.350 0.005 0.000 0.196 167 E C 1.726 178.424 176.600 0.163 0.000 0.993 167 E CA 0.966 57.432 56.400 0.109 0.000 0.819 167 E CB -0.206 29.604 29.700 0.184 0.000 0.745 167 E HN 0.653 nan 8.360 nan 0.000 0.477 168 H N -0.851 118.166 119.070 -0.088 0.000 2.426 168 H HA -0.123 4.436 4.556 0.005 0.000 0.298 168 H C 1.439 176.557 175.328 -0.349 0.000 1.107 168 H CA 1.063 56.974 56.048 -0.228 0.000 1.298 168 H CB 0.047 29.596 29.762 -0.355 0.000 1.377 168 H HN 0.334 nan 8.280 nan 0.000 0.519 169 H N -1.040 118.039 119.070 0.015 0.000 2.553 169 H HA 0.032 4.591 4.556 0.005 0.000 0.265 169 H C 0.386 175.532 175.328 -0.303 0.000 0.964 169 H CA 0.075 56.052 56.048 -0.117 0.000 1.156 169 H CB 0.256 29.982 29.762 -0.060 0.000 1.411 169 H HN 0.466 nan 8.280 nan 0.000 0.558 170 H N 1.659 120.563 119.070 -0.275 0.000 2.668 170 H HA 0.089 4.648 4.556 0.005 0.000 0.303 170 H C -0.562 174.481 175.328 -0.476 0.000 1.074 170 H CA -0.457 55.370 56.048 -0.369 0.000 1.406 170 H CB 0.416 30.018 29.762 -0.267 0.000 1.442 170 H HN 0.206 nan 8.280 nan 0.000 0.482 171 H N 5.269 124.095 119.070 -0.407 0.000 2.638 171 H HA 0.113 4.672 4.556 0.005 0.000 0.303 171 H C -0.390 174.429 175.328 -0.848 0.000 1.034 171 H CA -0.776 54.965 56.048 -0.512 0.000 1.225 171 H CB 0.259 29.765 29.762 -0.428 0.000 1.394 171 H HN 0.718 nan 8.280 nan 0.000 0.477 172 H N 2.606 121.296 119.070 -0.633 0.000 2.819 172 H HA 0.245 4.804 4.556 0.005 0.000 0.303 172 H C 0.299 175.471 175.328 -0.259 0.000 1.058 172 H CA 0.320 56.091 56.048 -0.461 0.000 1.471 172 H CB 0.345 29.935 29.762 -0.287 0.000 1.480 172 H HN 0.659 nan 8.280 nan 0.000 0.517 173 H N 0.000 119.092 119.070 0.038 0.000 2.539 173 H HA 0.000 4.559 4.556 0.005 0.000 0.296 173 H CA 0.000 56.075 56.048 0.045 0.000 1.023 173 H CB 0.000 29.784 29.762 0.036 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496