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 2vjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSVVTTVLA AADAAGRFPS GSDLESVQGN IQRSAARLEA AEKLAAGHAA DATA SEQUENCE VVKEAGDVVF KKYPYLKTAG EAGDSAEKVA KCYRDIDHYM RLINYCLVVG DATA SEQUENCE GTGPLDEWGI SGAREVYRAL NLPTAAYVAA FQYTRDRACA PRDMGPQALT DATA SEQUENCE EFRSYLDYVI NALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 K N 3.199 123.535 120.400 -0.107 0.000 2.436 2 K HA 0.473 4.788 4.320 -0.009 0.000 0.282 2 K C -0.795 175.757 176.600 -0.080 0.000 1.044 2 K CA 0.724 56.964 56.287 -0.080 0.000 1.028 2 K CB 0.385 32.844 32.500 -0.068 0.000 0.919 2 K HN 0.737 nan 8.250 nan 0.000 0.474 3 S N 1.365 117.030 115.700 -0.058 0.000 2.688 3 S HA 0.197 4.662 4.470 -0.009 0.000 0.275 3 S C 0.805 175.387 174.600 -0.030 0.000 1.175 3 S CA -0.871 57.302 58.200 -0.045 0.000 0.818 3 S CB 1.116 64.287 63.200 -0.048 0.000 1.157 3 S HN 0.181 nan 8.310 nan 0.000 0.482 4 V N 0.754 120.656 119.914 -0.020 0.000 2.255 4 V HA -0.134 3.980 4.120 -0.009 0.000 0.247 4 V C 2.451 178.537 176.094 -0.014 0.000 1.051 4 V CA 2.239 64.530 62.300 -0.014 0.000 1.018 4 V CB -0.761 31.058 31.823 -0.007 0.000 0.641 4 V HN 0.714 nan 8.190 nan 0.000 0.445 5 V N 0.529 120.434 119.914 -0.015 0.000 2.453 5 V HA -0.194 3.921 4.120 -0.009 0.000 0.247 5 V C 2.774 178.857 176.094 -0.017 0.000 1.048 5 V CA 2.630 64.923 62.300 -0.013 0.000 1.049 5 V CB -0.265 31.552 31.823 -0.011 0.000 0.672 5 V HN 0.885 nan 8.190 nan 0.000 0.457 6 T N -3.551 110.988 114.554 -0.024 0.000 2.867 6 T HA -0.165 4.180 4.350 -0.009 0.000 0.268 6 T C 1.766 176.451 174.700 -0.025 0.000 1.057 6 T CA 1.889 63.973 62.100 -0.027 0.000 1.136 6 T CB -0.729 68.117 68.868 -0.036 0.000 0.874 6 T HN 0.482 nan 8.240 nan 0.000 0.466 7 T N 2.552 117.091 114.554 -0.024 0.000 2.737 7 T HA -0.047 4.297 4.350 -0.009 0.000 0.265 7 T C 2.268 176.959 174.700 -0.015 0.000 1.038 7 T CA 1.604 63.692 62.100 -0.020 0.000 1.144 7 T CB -0.585 68.271 68.868 -0.020 0.000 0.866 7 T HN 0.523 nan 8.240 nan 0.000 0.434 8 V N 0.346 120.252 119.914 -0.012 0.000 2.427 8 V HA 0.016 4.131 4.120 -0.009 0.000 0.248 8 V C 2.286 178.374 176.094 -0.010 0.000 1.051 8 V CA 1.295 63.590 62.300 -0.008 0.000 1.048 8 V CB -1.162 30.659 31.823 -0.003 0.000 0.666 8 V HN 0.404 nan 8.190 nan 0.000 0.456 9 L N 0.659 121.873 121.223 -0.014 0.000 2.093 9 L HA -0.002 4.332 4.340 -0.009 0.000 0.208 9 L C 3.038 179.893 176.870 -0.025 0.000 1.085 9 L CA 1.535 56.363 54.840 -0.020 0.000 0.755 9 L CB -0.841 41.205 42.059 -0.022 0.000 0.904 9 L HN 0.434 nan 8.230 nan 0.000 0.435 10 A N 0.032 122.839 122.820 -0.023 0.000 1.930 10 A HA -0.127 4.187 4.320 -0.009 0.000 0.217 10 A C 2.512 180.083 177.584 -0.021 0.000 1.175 10 A CA 1.619 53.642 52.037 -0.023 0.000 0.627 10 A CB -0.542 18.446 19.000 -0.021 0.000 0.815 10 A HN 0.396 nan 8.150 nan 0.000 0.443 11 A N -0.130 122.680 122.820 -0.016 0.000 1.898 11 A HA 0.226 4.541 4.320 -0.009 0.000 0.216 11 A C 2.501 180.076 177.584 -0.014 0.000 1.181 11 A CA 1.866 53.895 52.037 -0.013 0.000 0.620 11 A CB -0.991 18.004 19.000 -0.008 0.000 0.819 11 A HN 0.994 nan 8.150 nan 0.000 0.442 12 A N -0.017 122.794 122.820 -0.016 0.000 1.877 12 A HA -0.224 4.090 4.320 -0.009 0.000 0.216 12 A C 1.904 179.465 177.584 -0.039 0.000 1.186 12 A CA 2.210 54.235 52.037 -0.020 0.000 0.620 12 A CB -0.689 18.300 19.000 -0.018 0.000 0.822 12 A HN 0.486 nan 8.150 nan 0.000 0.443 13 D N -0.193 120.180 120.400 -0.045 0.000 2.117 13 D HA -0.040 4.594 4.640 -0.009 0.000 0.197 13 D C 2.068 178.342 176.300 -0.042 0.000 0.987 13 D CA 1.546 55.512 54.000 -0.056 0.000 0.829 13 D CB -0.275 40.494 40.800 -0.051 0.000 0.961 13 D HN 0.330 nan 8.370 nan 0.000 0.460 14 A N 0.166 122.969 122.820 -0.030 0.000 1.978 14 A HA 0.043 4.358 4.320 -0.009 0.000 0.220 14 A C 2.147 179.720 177.584 -0.019 0.000 1.170 14 A CA 1.998 54.022 52.037 -0.022 0.000 0.636 14 A CB -0.543 18.448 19.000 -0.016 0.000 0.810 14 A HN 0.292 nan 8.150 nan 0.000 0.448 15 A N -1.947 120.862 122.820 -0.019 0.000 2.308 15 A HA 0.452 4.767 4.320 -0.009 0.000 0.217 15 A C 1.600 179.175 177.584 -0.015 0.000 1.216 15 A CA 0.996 53.026 52.037 -0.011 0.000 0.864 15 A CB -0.806 18.192 19.000 -0.003 0.000 0.902 15 A HN 1.854 nan 8.150 nan 0.000 0.499 16 G N -0.055 108.725 108.800 -0.034 0.000 2.221 16 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.265 16 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.265 16 G C 0.126 174.992 174.900 -0.056 0.000 1.041 16 G CA 0.481 45.550 45.100 -0.051 0.000 0.807 16 G HN 0.658 nan 8.290 nan 0.000 0.502 17 R N -1.306 119.163 120.500 -0.052 0.000 2.604 17 R HA 0.657 4.991 4.340 -0.009 0.000 0.287 17 R C 0.163 176.431 176.300 -0.054 0.000 0.970 17 R CA -0.896 55.206 56.100 0.004 0.000 0.946 17 R CB 0.943 31.265 30.300 0.037 0.000 1.127 17 R HN 0.095 nan 8.270 nan 0.000 0.473 18 F N 2.045 121.994 119.950 -0.003 0.000 2.490 18 F HA 0.174 4.696 4.527 -0.009 0.000 0.336 18 F C -1.353 174.445 175.800 -0.003 0.000 1.178 18 F CA -1.423 56.575 58.000 -0.003 0.000 1.301 18 F CB 0.158 39.157 39.000 -0.002 0.000 1.175 18 F HN 0.248 nan 8.300 nan 0.000 0.593 19 P HA 0.101 nan 4.420 nan 0.000 0.265 19 P C -0.885 176.479 177.300 0.107 0.000 1.193 19 P CA -0.049 63.116 63.100 0.108 0.000 0.765 19 P CB 0.753 32.504 31.700 0.085 0.000 0.823 20 S N 0.622 116.362 115.700 0.067 0.000 2.851 20 S HA 0.615 5.079 4.470 -0.009 0.000 0.317 20 S C 1.502 176.119 174.600 0.030 0.000 1.144 20 S CA -0.177 58.052 58.200 0.048 0.000 0.862 20 S CB 0.934 64.162 63.200 0.046 0.000 1.259 20 S HN 0.392 nan 8.310 nan 0.000 0.564 21 G N 1.245 110.057 108.800 0.020 0.000 2.469 21 G HA2 -0.229 3.725 3.960 -0.009 0.000 0.219 21 G HA3 -0.229 3.725 3.960 -0.009 0.000 0.219 21 G C 1.584 176.491 174.900 0.012 0.000 1.150 21 G CA 1.457 46.565 45.100 0.013 0.000 0.763 21 G HN 1.160 nan 8.290 nan 0.000 0.561 22 S N 0.661 116.369 115.700 0.012 0.000 2.428 22 S HA -0.077 4.388 4.470 -0.009 0.000 0.230 22 S C 1.744 176.350 174.600 0.009 0.000 1.014 22 S CA 1.537 59.742 58.200 0.009 0.000 0.957 22 S CB -0.177 63.028 63.200 0.008 0.000 0.784 22 S HN 0.348 nan 8.310 nan 0.000 0.499 23 D N 2.254 122.662 120.400 0.014 0.000 2.097 23 D HA 0.006 4.640 4.640 -0.009 0.000 0.197 23 D C 2.097 178.404 176.300 0.012 0.000 0.984 23 D CA 1.058 55.066 54.000 0.013 0.000 0.826 23 D CB -0.405 40.407 40.800 0.020 0.000 0.973 23 D HN 0.380 nan 8.370 nan 0.000 0.460 24 L N 0.674 121.906 121.223 0.015 0.000 2.056 24 L HA -0.135 4.199 4.340 -0.009 0.000 0.207 24 L C 2.545 179.420 176.870 0.008 0.000 1.078 24 L CA 1.084 55.931 54.840 0.012 0.000 0.749 24 L CB -0.491 41.576 42.059 0.013 0.000 0.901 24 L HN 0.031 nan 8.230 nan 0.000 0.433 25 E N 0.257 120.462 120.200 0.007 0.000 2.085 25 E HA -0.201 4.144 4.350 -0.009 0.000 0.194 25 E C 2.250 178.853 176.600 0.004 0.000 0.994 25 E CA 1.558 57.961 56.400 0.005 0.000 0.801 25 E CB 0.140 29.842 29.700 0.005 0.000 0.743 25 E HN 0.320 nan 8.360 nan 0.000 0.453 26 S N -0.198 115.505 115.700 0.004 0.000 2.365 26 S HA -0.175 4.290 4.470 -0.009 0.000 0.225 26 S C 1.993 176.594 174.600 0.002 0.000 1.039 26 S CA 1.332 59.533 58.200 0.002 0.000 1.033 26 S CB -0.231 62.969 63.200 0.001 0.000 0.887 26 S HN 0.168 nan 8.310 nan 0.000 0.447 27 V N 1.689 121.605 119.914 0.003 0.000 2.515 27 V HA -0.159 3.955 4.120 -0.009 0.000 0.250 27 V C 2.532 178.628 176.094 0.004 0.000 1.058 27 V CA 1.737 64.039 62.300 0.003 0.000 1.064 27 V CB -0.753 31.072 31.823 0.004 0.000 0.675 27 V HN 0.366 nan 8.190 nan 0.000 0.461 28 Q N 1.260 121.062 119.800 0.005 0.000 2.135 28 Q HA -0.135 4.200 4.340 -0.009 0.000 0.204 28 Q C 2.169 178.172 176.000 0.005 0.000 0.981 28 Q CA 2.225 58.031 55.803 0.005 0.000 0.856 28 Q CB -0.950 27.791 28.738 0.005 0.000 0.902 28 Q HN 0.552 nan 8.270 nan 0.000 0.425 29 G N -0.005 108.798 108.800 0.004 0.000 2.422 29 G HA2 -0.338 3.617 3.960 -0.009 0.000 0.218 29 G HA3 -0.338 3.617 3.960 -0.009 0.000 0.218 29 G C 1.460 176.364 174.900 0.006 0.000 1.146 29 G CA 0.821 45.923 45.100 0.004 0.000 0.769 29 G HN 0.500 nan 8.290 nan 0.000 0.547 30 N N 0.544 119.248 118.700 0.006 0.000 2.104 30 N HA -0.086 4.649 4.740 -0.009 0.000 0.190 30 N C 2.184 177.700 175.510 0.010 0.000 1.024 30 N CA 1.259 54.313 53.050 0.008 0.000 0.853 30 N CB -0.244 38.246 38.487 0.004 0.000 1.008 30 N HN 0.406 nan 8.380 nan 0.000 0.424 31 I N 0.229 120.804 120.570 0.008 0.000 2.163 31 I HA -0.294 3.870 4.170 -0.009 0.000 0.243 31 I C 2.242 178.365 176.117 0.010 0.000 1.085 31 I CA 0.943 62.248 61.300 0.009 0.000 1.347 31 I CB -0.350 37.654 38.000 0.007 0.000 1.044 31 I HN 0.263 nan 8.210 nan 0.000 0.408 32 Q N 0.324 120.130 119.800 0.009 0.000 2.096 32 Q HA -0.235 4.100 4.340 -0.009 0.000 0.204 32 Q C 2.294 178.302 176.000 0.013 0.000 0.982 32 Q CA 1.525 57.334 55.803 0.010 0.000 0.850 32 Q CB -0.498 28.245 28.738 0.008 0.000 0.901 32 Q HN 0.295 nan 8.270 nan 0.000 0.422 33 R N 0.909 121.418 120.500 0.015 0.000 2.275 33 R HA -0.002 4.333 4.340 -0.009 0.000 0.199 33 R C 2.089 178.405 176.300 0.028 0.000 0.989 33 R CA 0.989 57.101 56.100 0.021 0.000 1.016 33 R CB -0.336 29.977 30.300 0.022 0.000 0.918 33 R HN 0.300 nan 8.270 nan 0.000 0.473 34 S N -0.696 115.019 115.700 0.024 0.000 2.383 34 S HA -0.141 4.323 4.470 -0.009 0.000 0.229 34 S C 2.130 176.747 174.600 0.028 0.000 1.030 34 S CA 1.003 59.219 58.200 0.026 0.000 1.002 34 S CB -0.436 62.776 63.200 0.019 0.000 0.829 34 S HN 0.320 nan 8.310 nan 0.000 0.467 35 A N 2.202 125.036 122.820 0.023 0.000 1.902 35 A HA 0.282 4.596 4.320 -0.009 0.000 0.217 35 A C 2.578 180.178 177.584 0.026 0.000 1.181 35 A CA 1.858 53.907 52.037 0.021 0.000 0.623 35 A CB -1.526 17.484 19.000 0.016 0.000 0.818 35 A HN 0.904 nan 8.150 nan 0.000 0.443 36 A N 0.800 123.638 122.820 0.030 0.000 1.877 36 A HA -0.174 4.141 4.320 -0.009 0.000 0.216 36 A C 2.246 179.862 177.584 0.053 0.000 1.186 36 A CA 1.776 53.835 52.037 0.037 0.000 0.620 36 A CB -0.517 18.506 19.000 0.038 0.000 0.822 36 A HN 0.715 nan 8.150 nan 0.000 0.443 37 R N -0.378 120.160 120.500 0.064 0.000 2.119 37 R HA 0.155 4.490 4.340 -0.009 0.000 0.222 37 R C 1.722 178.063 176.300 0.069 0.000 1.088 37 R CA 1.261 57.415 56.100 0.090 0.000 0.984 37 R CB -0.598 29.771 30.300 0.115 0.000 0.884 37 R HN 0.429 nan 8.270 nan 0.000 0.447 38 L N 1.138 122.390 121.223 0.048 0.000 2.217 38 L HA -0.023 4.311 4.340 -0.009 0.000 0.211 38 L C 2.712 179.600 176.870 0.030 0.000 1.107 38 L CA 1.273 56.137 54.840 0.039 0.000 0.783 38 L CB -0.468 41.609 42.059 0.031 0.000 0.919 38 L HN 0.383 nan 8.230 nan 0.000 0.442 39 E N 0.899 121.114 120.200 0.025 0.000 2.038 39 E HA -0.269 4.076 4.350 -0.009 0.000 0.195 39 E C 2.245 178.844 176.600 -0.003 0.000 1.000 39 E CA 1.432 57.839 56.400 0.010 0.000 0.803 39 E CB 0.012 29.716 29.700 0.007 0.000 0.750 39 E HN 0.430 nan 8.360 nan 0.000 0.448 40 A N 1.341 124.167 122.820 0.009 0.000 1.883 40 A HA -0.178 4.136 4.320 -0.009 0.000 0.217 40 A C 2.446 180.026 177.584 -0.008 0.000 1.186 40 A CA 2.192 54.220 52.037 -0.015 0.000 0.624 40 A CB -0.990 18.059 19.000 0.081 0.000 0.822 40 A HN 0.454 nan 8.150 nan 0.000 0.444 41 A N -0.428 122.418 122.820 0.043 0.000 1.883 41 A HA -0.243 4.072 4.320 -0.009 0.000 0.217 41 A C 2.029 179.638 177.584 0.042 0.000 1.186 41 A CA 2.132 54.201 52.037 0.055 0.000 0.624 41 A CB -0.640 18.397 19.000 0.062 0.000 0.822 41 A HN 0.676 nan 8.150 nan 0.000 0.444 42 E N -0.438 119.779 120.200 0.028 0.000 2.051 42 E HA -0.207 4.138 4.350 -0.009 0.000 0.192 42 E C 1.912 178.517 176.600 0.009 0.000 0.991 42 E CA 1.405 57.820 56.400 0.025 0.000 0.799 42 E CB 0.005 29.716 29.700 0.018 0.000 0.748 42 E HN 0.348 nan 8.360 nan 0.000 0.449 43 K N 0.356 120.739 120.400 -0.028 0.000 2.057 43 K HA -0.156 4.159 4.320 -0.009 0.000 0.207 43 K C 2.165 178.733 176.600 -0.054 0.000 1.049 43 K CA 0.699 56.949 56.287 -0.062 0.000 0.931 43 K CB -0.600 31.824 32.500 -0.126 0.000 0.714 43 K HN 0.211 nan 8.250 nan 0.000 0.440 44 L N 1.096 122.290 121.223 -0.048 0.000 2.056 44 L HA -0.008 4.327 4.340 -0.009 0.000 0.207 44 L C 2.177 179.123 176.870 0.127 0.000 1.078 44 L CA 1.796 56.650 54.840 0.024 0.000 0.749 44 L CB -0.897 41.203 42.059 0.068 0.000 0.901 44 L HN 0.142 nan 8.230 nan 0.000 0.433 45 A N -0.479 122.412 122.820 0.117 0.000 1.940 45 A HA -0.128 4.187 4.320 -0.009 0.000 0.219 45 A C 2.393 180.094 177.584 0.194 0.000 1.176 45 A CA 1.864 54.009 52.037 0.181 0.000 0.631 45 A CB -1.074 17.999 19.000 0.122 0.000 0.814 45 A HN 0.557 nan 8.150 nan 0.000 0.446 46 A N -1.375 121.496 122.820 0.084 0.000 2.016 46 A HA 0.315 4.630 4.320 -0.009 0.000 0.217 46 A C 2.001 179.566 177.584 -0.032 0.000 1.162 46 A CA 1.530 53.583 52.037 0.026 0.000 0.662 46 A CB -0.544 18.460 19.000 0.007 0.000 0.812 46 A HN 0.842 nan 8.150 nan 0.000 0.450 47 G N -1.352 107.438 108.800 -0.017 0.000 3.377 47 G HA2 0.255 4.209 3.960 -0.009 0.000 0.257 47 G HA3 0.255 4.209 3.960 -0.009 0.000 0.257 47 G C 0.871 175.750 174.900 -0.035 0.000 1.038 47 G CA 0.662 45.735 45.100 -0.045 0.000 0.809 47 G HN 0.811 nan 8.290 nan 0.000 0.526 48 H N 0.066 119.168 119.070 0.054 0.000 2.387 48 H HA 0.140 4.690 4.556 -0.009 0.000 0.299 48 H C 2.434 177.816 175.328 0.090 0.000 1.099 48 H CA 1.551 57.648 56.048 0.082 0.000 1.315 48 H CB -0.421 29.389 29.762 0.081 0.000 1.380 48 H HN 0.188 nan 8.280 nan 0.000 0.513 49 A N 1.625 124.255 122.820 -0.317 0.000 1.873 49 A HA -0.167 4.147 4.320 -0.009 0.000 0.218 49 A C 2.743 180.351 177.584 0.041 0.000 1.193 49 A CA 2.460 54.452 52.037 -0.076 0.000 0.629 49 A CB -1.530 17.376 19.000 -0.157 0.000 0.826 49 A HN 0.715 nan 8.150 nan 0.000 0.447 50 A N -0.963 121.866 122.820 0.016 0.000 1.930 50 A HA 0.096 4.410 4.320 -0.009 0.000 0.217 50 A C 2.223 179.877 177.584 0.116 0.000 1.175 50 A CA 1.596 53.669 52.037 0.060 0.000 0.627 50 A CB -0.821 18.200 19.000 0.036 0.000 0.815 50 A HN 0.394 nan 8.150 nan 0.000 0.443 51 V N -0.406 119.589 119.914 0.135 0.000 2.295 51 V HA -0.230 3.885 4.120 -0.009 0.000 0.246 51 V C 2.563 178.785 176.094 0.212 0.000 1.049 51 V CA 2.052 64.470 62.300 0.197 0.000 1.024 51 V CB -0.779 31.180 31.823 0.226 0.000 0.648 51 V HN 0.366 nan 8.190 nan 0.000 0.447 52 V N -0.066 119.975 119.914 0.212 0.000 2.358 52 V HA -0.282 3.832 4.120 -0.009 0.000 0.246 52 V C 2.421 178.639 176.094 0.207 0.000 1.047 52 V CA 2.394 64.820 62.300 0.209 0.000 1.035 52 V CB -0.642 31.325 31.823 0.241 0.000 0.658 52 V HN 0.573 nan 8.190 nan 0.000 0.452 53 K N 0.113 120.649 120.400 0.226 0.000 2.026 53 K HA -0.222 4.093 4.320 -0.009 0.000 0.208 53 K C 2.131 178.845 176.600 0.189 0.000 1.048 53 K CA 1.878 58.330 56.287 0.275 0.000 0.929 53 K CB -0.170 32.433 32.500 0.172 0.000 0.713 53 K HN 0.547 nan 8.250 nan 0.000 0.439 54 E N 0.012 120.288 120.200 0.127 0.000 2.058 54 E HA -0.230 4.115 4.350 -0.009 0.000 0.194 54 E C 2.017 178.553 176.600 -0.106 0.000 0.997 54 E CA 1.218 57.647 56.400 0.049 0.000 0.801 54 E CB -0.173 29.646 29.700 0.199 0.000 0.746 54 E HN 0.467 nan 8.360 nan 0.000 0.450 55 A N 1.238 124.053 122.820 -0.009 0.000 1.877 55 A HA -0.109 4.205 4.320 -0.009 0.000 0.216 55 A C 2.463 179.854 177.584 -0.321 0.000 1.186 55 A CA 1.816 53.787 52.037 -0.110 0.000 0.620 55 A CB -1.184 17.819 19.000 0.005 0.000 0.822 55 A HN 0.365 nan 8.150 nan 0.000 0.443 56 G N -0.186 108.360 108.800 -0.424 0.000 2.421 56 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.216 56 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.216 56 G C 1.125 175.751 174.900 -0.457 0.000 1.171 56 G CA 1.250 45.780 45.100 -0.951 0.000 0.775 56 G HN 0.445 nan 8.290 nan 0.000 0.543 57 D N 0.202 120.552 120.400 -0.082 0.000 2.133 57 D HA -0.107 4.528 4.640 -0.009 0.000 0.195 57 D C 2.708 178.948 176.300 -0.100 0.000 0.997 57 D CA 0.760 54.798 54.000 0.064 0.000 0.840 57 D CB -0.487 40.345 40.800 0.052 0.000 0.947 57 D HN 0.203 nan 8.370 nan 0.000 0.452 58 V N 0.421 120.166 119.914 -0.282 0.000 2.427 58 V HA -0.191 3.924 4.120 -0.009 0.000 0.248 58 V C 2.612 178.506 176.094 -0.334 0.000 1.051 58 V CA 0.840 62.918 62.300 -0.369 0.000 1.048 58 V CB -0.310 31.136 31.823 -0.628 0.000 0.666 58 V HN 0.062 nan 8.190 nan 0.000 0.456 59 V N -0.353 119.310 119.914 -0.417 0.000 2.252 59 V HA -0.287 3.828 4.120 -0.009 0.000 0.249 59 V C 2.142 177.929 176.094 -0.511 0.000 1.056 59 V CA 2.460 64.436 62.300 -0.541 0.000 1.022 59 V CB -0.711 30.578 31.823 -0.891 0.000 0.641 59 V HN 0.508 nan 8.190 nan 0.000 0.445 60 F N -0.108 119.750 119.950 -0.154 0.000 2.456 60 F HA 0.038 4.559 4.527 -0.011 0.000 0.298 60 F C 2.244 177.993 175.800 -0.086 0.000 1.104 60 F CA 0.865 58.808 58.000 -0.096 0.000 1.435 60 F CB -0.451 38.512 39.000 -0.061 0.000 1.078 60 F HN 0.039 nan 8.300 nan 0.000 0.546 61 K N 0.352 120.754 120.400 0.004 0.000 2.103 61 K HA -0.156 4.159 4.320 -0.009 0.000 0.204 61 K C 2.118 178.644 176.600 -0.123 0.000 1.052 61 K CA 1.046 57.304 56.287 -0.048 0.000 0.945 61 K CB -0.074 32.377 32.500 -0.081 0.000 0.722 61 K HN 0.133 nan 8.250 nan 0.000 0.443 62 K N -0.120 120.134 120.400 -0.244 0.000 2.116 62 K HA -0.073 4.241 4.320 -0.009 0.000 0.203 62 K C -0.089 176.207 176.600 -0.506 0.000 1.052 62 K CA 1.021 57.042 56.287 -0.444 0.000 0.952 62 K CB 0.296 32.393 32.500 -0.672 0.000 0.729 62 K HN 0.019 nan 8.250 nan 0.000 0.446 63 Y N 0.626 120.891 120.300 -0.058 0.000 2.638 63 Y HA 0.264 4.808 4.550 -0.009 0.000 0.367 63 Y C -2.066 173.817 175.900 -0.027 0.000 1.001 63 Y CA -2.711 55.392 58.100 0.005 0.000 1.133 63 Y CB 1.299 39.695 38.460 -0.107 0.000 1.199 63 Y HN 0.133 nan 8.280 nan 0.000 0.642 64 P HA -0.219 nan 4.420 nan 0.000 0.225 64 P C 1.389 178.770 177.300 0.134 0.000 1.148 64 P CA 1.210 64.394 63.100 0.139 0.000 0.779 64 P CB -0.083 31.679 31.700 0.104 0.000 0.780 65 Y N -0.182 120.192 120.300 0.124 0.000 2.384 65 Y HA -0.124 4.421 4.550 -0.009 0.000 0.289 65 Y C 2.027 177.981 175.900 0.090 0.000 1.152 65 Y CA 0.706 58.859 58.100 0.089 0.000 1.258 65 Y CB -1.835 36.668 38.460 0.072 0.000 0.979 65 Y HN -0.211 nan 8.280 nan 0.000 0.549 66 L N 0.599 121.461 121.223 -0.601 0.000 2.191 66 L HA -0.169 4.166 4.340 -0.009 0.000 0.212 66 L C 2.150 178.977 176.870 -0.073 0.000 1.103 66 L CA 1.545 56.134 54.840 -0.419 0.000 0.769 66 L CB -0.469 41.438 42.059 -0.253 0.000 0.908 66 L HN 0.247 nan 8.230 nan 0.000 0.438 67 K N -0.405 119.990 120.400 -0.009 0.000 2.487 67 K HA 0.008 4.323 4.320 -0.009 0.000 0.192 67 K C 0.861 177.460 176.600 -0.002 0.000 1.027 67 K CA 0.293 56.568 56.287 -0.019 0.000 1.054 67 K CB -0.058 32.421 32.500 -0.035 0.000 0.824 67 K HN 0.386 nan 8.250 nan 0.000 0.510 68 T N -1.078 113.493 114.554 0.028 0.000 2.904 68 T HA 0.432 4.777 4.350 -0.009 0.000 0.290 68 T C 0.337 175.061 174.700 0.039 0.000 1.018 68 T CA -0.994 61.134 62.100 0.047 0.000 1.075 68 T CB 1.486 70.407 68.868 0.088 0.000 0.986 68 T HN 0.113 nan 8.240 nan 0.000 0.523 69 A N 1.191 124.030 122.820 0.032 0.000 2.580 69 A HA 0.465 4.780 4.320 -0.009 0.000 0.244 69 A C 1.695 179.301 177.584 0.038 0.000 1.045 69 A CA 0.317 52.370 52.037 0.027 0.000 0.761 69 A CB -1.480 17.533 19.000 0.022 0.000 0.962 69 A HN 2.402 nan 8.150 nan 0.000 0.512 70 G N 1.447 110.266 108.800 0.032 0.000 2.176 70 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.253 70 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.253 70 G C 0.029 174.958 174.900 0.048 0.000 0.979 70 G CA 0.459 45.583 45.100 0.039 0.000 0.641 70 G HN 0.826 nan 8.290 nan 0.000 0.530 71 E N -0.671 119.556 120.200 0.045 0.000 2.259 71 E HA 0.723 5.067 4.350 -0.009 0.000 0.257 71 E C 1.361 177.967 176.600 0.011 0.000 0.998 71 E CA -0.164 56.258 56.400 0.037 0.000 0.866 71 E CB 0.899 30.616 29.700 0.030 0.000 1.220 71 E HN 0.485 nan 8.360 nan 0.000 0.415 72 A N 0.329 123.144 122.820 -0.009 0.000 2.121 72 A HA 0.017 4.331 4.320 -0.009 0.000 0.218 72 A C 1.361 178.968 177.584 0.038 0.000 1.154 72 A CA 1.521 53.562 52.037 0.006 0.000 0.679 72 A CB -0.349 18.636 19.000 -0.024 0.000 0.795 72 A HN 0.474 nan 8.150 nan 0.000 0.458 73 G N 0.066 108.895 108.800 0.048 0.000 4.044 73 G HA2 0.299 4.253 3.960 -0.009 0.000 0.297 73 G HA3 0.299 4.253 3.960 -0.009 0.000 0.297 73 G C 0.265 175.135 174.900 -0.050 0.000 1.101 73 G CA 0.678 45.804 45.100 0.044 0.000 0.884 73 G HN 0.487 nan 8.290 nan 0.000 0.538 74 D N 0.399 120.785 120.400 -0.025 0.000 2.328 74 D HA 0.035 4.670 4.640 -0.009 0.000 0.226 74 D C 0.977 177.254 176.300 -0.038 0.000 1.066 74 D CA 0.252 54.235 54.000 -0.029 0.000 0.861 74 D CB 0.073 40.870 40.800 -0.005 0.000 0.912 74 D HN 0.258 nan 8.370 nan 0.000 0.521 75 S N -2.223 113.449 115.700 -0.048 0.000 2.627 75 S HA 0.681 5.145 4.470 -0.009 0.000 0.283 75 S C 1.010 175.562 174.600 -0.081 0.000 1.127 75 S CA -0.416 57.752 58.200 -0.053 0.000 0.863 75 S CB 1.667 64.849 63.200 -0.030 0.000 1.121 75 S HN 0.012 nan 8.310 nan 0.000 0.479 76 A N 0.668 123.438 122.820 -0.083 0.000 1.933 76 A HA -0.077 4.238 4.320 -0.009 0.000 0.218 76 A C 1.960 179.495 177.584 -0.081 0.000 1.175 76 A CA 1.913 53.889 52.037 -0.103 0.000 0.628 76 A CB -1.124 17.822 19.000 -0.090 0.000 0.814 76 A HN 1.000 nan 8.150 nan 0.000 0.444 77 E N -0.155 120.015 120.200 -0.050 0.000 2.106 77 E HA -0.179 4.166 4.350 -0.009 0.000 0.192 77 E C 1.885 178.481 176.600 -0.007 0.000 0.984 77 E CA 1.331 57.715 56.400 -0.027 0.000 0.806 77 E CB -0.073 29.618 29.700 -0.015 0.000 0.750 77 E HN 0.630 nan 8.360 nan 0.000 0.458 78 K N -0.121 120.275 120.400 -0.007 0.000 2.103 78 K HA -0.052 4.262 4.320 -0.009 0.000 0.204 78 K C 2.103 178.728 176.600 0.040 0.000 1.052 78 K CA 1.032 57.331 56.287 0.020 0.000 0.945 78 K CB 0.095 32.605 32.500 0.017 0.000 0.722 78 K HN -0.000 nan 8.250 nan 0.000 0.443 79 V N 1.639 121.536 119.914 -0.029 0.000 2.287 79 V HA -0.310 3.805 4.120 -0.009 0.000 0.248 79 V C 2.352 178.528 176.094 0.136 0.000 1.053 79 V CA 2.192 64.457 62.300 -0.057 0.000 1.027 79 V CB -0.729 30.886 31.823 -0.347 0.000 0.646 79 V HN 0.380 nan 8.190 nan 0.000 0.447 80 A N -0.601 122.236 122.820 0.029 0.000 1.902 80 A HA -0.237 4.077 4.320 -0.009 0.000 0.217 80 A C 2.295 179.945 177.584 0.111 0.000 1.181 80 A CA 1.907 53.967 52.037 0.039 0.000 0.623 80 A CB -0.461 18.515 19.000 -0.039 0.000 0.818 80 A HN 0.531 nan 8.150 nan 0.000 0.443 81 K N -0.905 119.549 120.400 0.089 0.000 2.103 81 K HA -0.187 4.128 4.320 -0.009 0.000 0.207 81 K C 2.136 178.808 176.600 0.121 0.000 1.048 81 K CA 1.305 57.649 56.287 0.095 0.000 0.930 81 K CB -0.574 31.978 32.500 0.087 0.000 0.716 81 K HN 0.617 nan 8.250 nan 0.000 0.444 82 C N 0.412 119.800 119.300 0.147 0.000 2.432 82 C HA -0.146 4.309 4.460 -0.009 0.000 0.277 82 C C 2.432 177.465 174.990 0.070 0.000 1.249 82 C CA 0.687 59.750 59.018 0.074 0.000 1.725 82 C CB -0.938 26.884 27.740 0.137 0.000 2.028 82 C HN 0.456 nan 8.230 nan 0.000 0.477 83 Y N 0.643 120.975 120.300 0.053 0.000 2.224 83 Y HA -0.143 4.397 4.550 -0.016 0.000 0.289 83 Y C 2.803 178.711 175.900 0.014 0.000 1.146 83 Y CA 1.992 60.116 58.100 0.041 0.000 1.182 83 Y CB -0.496 37.990 38.460 0.043 0.000 0.983 83 Y HN 0.323 nan 8.280 nan 0.000 0.524 84 R N 0.749 121.331 120.500 0.137 0.000 2.083 84 R HA -0.211 4.124 4.340 -0.009 0.000 0.237 84 R C 1.400 177.622 176.300 -0.129 0.000 1.137 84 R CA 2.285 58.353 56.100 -0.053 0.000 0.951 84 R CB -0.388 29.865 30.300 -0.079 0.000 0.851 84 R HN 0.271 nan 8.270 nan 0.000 0.434 85 D N 0.510 120.952 120.400 0.070 0.000 2.123 85 D HA -0.149 4.486 4.640 -0.009 0.000 0.196 85 D C 1.953 178.489 176.300 0.394 0.000 0.992 85 D CA 1.385 55.548 54.000 0.271 0.000 0.833 85 D CB -0.206 40.847 40.800 0.422 0.000 0.954 85 D HN 0.335 nan 8.370 nan 0.000 0.455 86 I N 0.581 121.321 120.570 0.283 0.000 2.208 86 I HA -0.275 3.890 4.170 -0.009 0.000 0.245 86 I C 2.082 178.388 176.117 0.315 0.000 1.097 86 I CA 1.251 62.742 61.300 0.318 0.000 1.363 86 I CB -0.196 37.847 38.000 0.071 0.000 1.051 86 I HN -0.061 nan 8.210 nan 0.000 0.413 87 D N 0.076 120.580 120.400 0.173 0.000 2.104 87 D HA -0.242 4.393 4.640 -0.009 0.000 0.194 87 D C 2.220 178.587 176.300 0.112 0.000 0.994 87 D CA 1.556 55.621 54.000 0.110 0.000 0.830 87 D CB 0.041 40.853 40.800 0.021 0.000 0.959 87 D HN 0.289 nan 8.370 nan 0.000 0.452 88 H N -0.933 118.193 119.070 0.093 0.000 2.319 88 H HA -0.151 4.401 4.556 -0.007 0.000 0.299 88 H C 1.996 177.322 175.328 -0.004 0.000 1.092 88 H CA 1.465 57.513 56.048 -0.001 0.000 1.302 88 H CB -0.809 28.914 29.762 -0.065 0.000 1.373 88 H HN 0.363 nan 8.280 nan 0.000 0.497 89 Y N -0.079 120.399 120.300 0.296 0.000 2.224 89 Y HA -0.188 4.356 4.550 -0.010 0.000 0.289 89 Y C 2.649 178.612 175.900 0.105 0.000 1.146 89 Y CA 0.902 59.127 58.100 0.207 0.000 1.182 89 Y CB -0.187 38.480 38.460 0.344 0.000 0.983 89 Y HN 0.106 nan 8.280 nan 0.000 0.524 90 M N -0.700 119.082 119.600 0.302 0.000 2.229 90 M HA -0.145 4.330 4.480 -0.009 0.000 0.264 90 M C 2.204 178.524 176.300 0.034 0.000 1.063 90 M CA 1.311 56.728 55.300 0.196 0.000 1.114 90 M CB -1.084 31.658 32.600 0.236 0.000 1.387 90 M HN 0.189 nan 8.290 nan 0.000 0.420 91 R N 0.383 120.841 120.500 -0.070 0.000 2.075 91 R HA -0.060 4.275 4.340 -0.009 0.000 0.232 91 R C 2.156 178.056 176.300 -0.667 0.000 1.126 91 R CA 1.079 56.965 56.100 -0.356 0.000 0.963 91 R CB -0.156 29.967 30.300 -0.296 0.000 0.858 91 R HN 0.313 nan 8.270 nan 0.000 0.435 92 L N 0.251 121.282 121.223 -0.319 0.000 2.131 92 L HA -0.172 4.162 4.340 -0.009 0.000 0.210 92 L C 2.319 179.123 176.870 -0.111 0.000 1.092 92 L CA 1.103 55.850 54.840 -0.156 0.000 0.759 92 L CB -0.347 41.752 42.059 0.067 0.000 0.903 92 L HN 0.266 nan 8.230 nan 0.000 0.435 93 I N 0.007 120.535 120.570 -0.069 0.000 2.252 93 I HA -0.310 3.854 4.170 -0.009 0.000 0.245 93 I C 2.555 178.625 176.117 -0.078 0.000 1.102 93 I CA 1.282 62.541 61.300 -0.068 0.000 1.385 93 I CB -0.526 37.496 38.000 0.037 0.000 1.064 93 I HN 0.437 nan 8.210 nan 0.000 0.414 94 N N 0.995 119.662 118.700 -0.055 0.000 2.094 94 N HA -0.261 4.474 4.740 -0.009 0.000 0.191 94 N C 2.050 177.602 175.510 0.070 0.000 1.023 94 N CA 1.888 54.935 53.050 -0.005 0.000 0.857 94 N CB -0.097 38.371 38.487 -0.032 0.000 1.013 94 N HN 0.258 nan 8.380 nan 0.000 0.426 95 Y N 1.181 121.461 120.300 -0.032 0.000 2.242 95 Y HA -0.071 4.474 4.550 -0.008 0.000 0.291 95 Y C 2.977 178.770 175.900 -0.178 0.000 1.137 95 Y CA 0.045 58.108 58.100 -0.063 0.000 1.181 95 Y CB -1.275 37.176 38.460 -0.014 0.000 0.989 95 Y HN 0.198 nan 8.280 nan 0.000 0.527 96 C N -0.148 119.057 119.300 -0.158 0.000 2.429 96 C HA -0.160 4.295 4.460 -0.009 0.000 0.277 96 C C 2.891 177.597 174.990 -0.473 0.000 1.262 96 C CA 0.703 59.430 59.018 -0.485 0.000 1.733 96 C CB -1.468 25.653 27.740 -1.032 0.000 2.010 96 C HN 0.479 nan 8.230 nan 0.000 0.483 97 L N 0.179 121.194 121.223 -0.348 0.000 2.083 97 L HA -0.119 4.215 4.340 -0.009 0.000 0.209 97 L C 2.543 179.404 176.870 -0.016 0.000 1.083 97 L CA 1.111 55.893 54.840 -0.097 0.000 0.752 97 L CB -0.585 41.490 42.059 0.026 0.000 0.899 97 L HN 0.204 nan 8.230 nan 0.000 0.433 98 V N -1.109 118.803 119.914 -0.003 0.000 2.358 98 V HA -0.205 3.909 4.120 -0.009 0.000 0.246 98 V C 2.275 178.363 176.094 -0.010 0.000 1.047 98 V CA 1.364 63.675 62.300 0.018 0.000 1.035 98 V CB -0.018 31.837 31.823 0.053 0.000 0.658 98 V HN 0.185 nan 8.190 nan 0.000 0.452 99 V N 0.061 119.951 119.914 -0.042 0.000 2.591 99 V HA 0.160 4.274 4.120 -0.009 0.000 0.249 99 V C 1.784 177.856 176.094 -0.037 0.000 1.053 99 V CA 1.457 63.724 62.300 -0.055 0.000 1.068 99 V CB -0.577 31.189 31.823 -0.096 0.000 0.689 99 V HN 0.790 nan 8.190 nan 0.000 0.462 100 G N -0.292 108.491 108.800 -0.028 0.000 2.182 100 G HA2 0.015 3.970 3.960 -0.009 0.000 0.248 100 G HA3 0.015 3.970 3.960 -0.009 0.000 0.248 100 G C 0.282 175.211 174.900 0.048 0.000 1.042 100 G CA 0.307 45.427 45.100 0.033 0.000 0.775 100 G HN 1.204 nan 8.290 nan 0.000 0.501 101 G N -2.366 106.440 108.800 0.010 0.000 2.550 101 G HA2 0.727 4.681 3.960 -0.009 0.000 0.293 101 G HA3 0.727 4.681 3.960 -0.009 0.000 0.293 101 G C 0.588 175.455 174.900 -0.055 0.000 1.402 101 G CA 0.779 45.890 45.100 0.018 0.000 0.784 101 G HN 1.247 nan 8.290 nan 0.000 0.482 102 T N -2.070 112.432 114.554 -0.087 0.000 3.129 102 T HA 0.222 4.567 4.350 -0.009 0.000 0.251 102 T C 2.271 176.882 174.700 -0.147 0.000 1.117 102 T CA 1.474 63.471 62.100 -0.172 0.000 1.034 102 T CB 0.158 68.747 68.868 -0.464 0.000 0.968 102 T HN 1.099 nan 8.240 nan 0.000 0.526 103 G N 3.020 111.721 108.800 -0.165 0.000 2.599 103 G HA2 -0.197 3.757 3.960 -0.009 0.000 0.219 103 G HA3 -0.197 3.757 3.960 -0.009 0.000 0.219 103 G C -0.567 174.127 174.900 -0.344 0.000 1.193 103 G CA 1.016 45.987 45.100 -0.216 0.000 0.778 103 G HN 0.463 nan 8.290 nan 0.000 0.589 104 P HA -0.058 nan 4.420 nan 0.000 0.215 104 P C 2.110 179.259 177.300 -0.252 0.000 1.153 104 P CA 0.756 63.532 63.100 -0.541 0.000 0.853 104 P CB -0.119 31.441 31.700 -0.234 0.000 0.788 105 L N -0.775 120.396 121.223 -0.085 0.000 2.027 105 L HA -0.160 4.175 4.340 -0.009 0.000 0.206 105 L C 2.063 178.981 176.870 0.080 0.000 1.074 105 L CA 1.514 56.396 54.840 0.070 0.000 0.745 105 L CB -0.867 41.295 42.059 0.172 0.000 0.898 105 L HN -0.046 nan 8.230 nan 0.000 0.433 106 D N -0.017 120.412 120.400 0.048 0.000 2.092 106 D HA -0.209 4.425 4.640 -0.009 0.000 0.193 106 D C 2.073 178.374 176.300 0.001 0.000 0.994 106 D CA 1.471 55.507 54.000 0.059 0.000 0.828 106 D CB -0.062 40.761 40.800 0.037 0.000 0.963 106 D HN 0.421 nan 8.370 nan 0.000 0.450 107 E N -0.800 119.333 120.200 -0.113 0.000 2.076 107 E HA -0.090 4.254 4.350 -0.009 0.000 0.190 107 E C 1.869 178.561 176.600 0.155 0.000 0.979 107 E CA 0.547 56.900 56.400 -0.078 0.000 0.807 107 E CB 0.051 29.583 29.700 -0.280 0.000 0.761 107 E HN 0.367 nan 8.360 nan 0.000 0.454 108 W N -0.671 120.630 121.300 0.001 0.000 3.013 108 W HA 0.322 4.976 4.660 -0.010 0.000 0.280 108 W C 1.766 178.240 176.519 -0.075 0.000 1.249 108 W CA 0.425 57.749 57.345 -0.034 0.000 1.577 108 W CB -0.142 29.307 29.460 -0.017 0.000 1.057 108 W HN 0.080 nan 8.180 nan 0.000 0.613 109 G N -0.562 108.329 108.800 0.151 0.000 2.834 109 G HA2 0.090 4.044 3.960 -0.009 0.000 0.198 109 G HA3 0.090 4.044 3.960 -0.009 0.000 0.198 109 G C 1.376 176.352 174.900 0.127 0.000 1.070 109 G CA 0.200 45.337 45.100 0.062 0.000 0.771 109 G HN 0.040 nan 8.290 nan 0.000 0.601 110 I N 0.669 121.309 120.570 0.116 0.000 2.729 110 I HA 0.132 4.297 4.170 -0.009 0.000 0.256 110 I C 1.479 177.590 176.117 -0.010 0.000 1.115 110 I CA 0.153 61.490 61.300 0.063 0.000 1.446 110 I CB 0.168 38.200 38.000 0.054 0.000 1.176 110 I HN 0.103 nan 8.210 nan 0.000 0.446 111 S N 0.930 116.635 115.700 0.008 0.000 2.575 111 S HA 0.162 4.627 4.470 -0.009 0.000 0.295 111 S C 1.199 175.775 174.600 -0.041 0.000 1.267 111 S CA 0.783 58.976 58.200 -0.011 0.000 1.074 111 S CB 0.067 63.276 63.200 0.015 0.000 0.829 111 S HN 0.723 nan 8.310 nan 0.000 0.497 112 G N 3.651 112.411 108.800 -0.067 0.000 2.220 112 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.269 112 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.269 112 G C 1.091 175.874 174.900 -0.195 0.000 0.977 112 G CA 0.672 45.714 45.100 -0.097 0.000 0.634 112 G HN 1.411 nan 8.290 nan 0.000 0.539 113 A N 0.304 122.960 122.820 -0.273 0.000 1.883 113 A HA 0.023 4.338 4.320 -0.009 0.000 0.217 113 A C 2.320 179.463 177.584 -0.734 0.000 1.186 113 A CA 2.138 53.796 52.037 -0.633 0.000 0.624 113 A CB -0.477 18.206 19.000 -0.529 0.000 0.822 113 A HN 0.552 nan 8.150 nan 0.000 0.444 114 R N -0.625 119.663 120.500 -0.353 0.000 2.096 114 R HA -0.134 4.201 4.340 -0.009 0.000 0.235 114 R C 2.050 178.279 176.300 -0.118 0.000 1.127 114 R CA 1.563 57.551 56.100 -0.186 0.000 0.968 114 R CB -0.275 29.971 30.300 -0.089 0.000 0.861 114 R HN 0.550 nan 8.270 nan 0.000 0.440 115 E N 0.124 120.251 120.200 -0.123 0.000 2.047 115 E HA -0.115 4.229 4.350 -0.009 0.000 0.191 115 E C 2.034 178.609 176.600 -0.042 0.000 0.987 115 E CA 0.969 57.332 56.400 -0.062 0.000 0.799 115 E CB -0.188 29.479 29.700 -0.055 0.000 0.752 115 E HN 0.027 nan 8.360 nan 0.000 0.449 116 V N 0.477 120.329 119.914 -0.102 0.000 2.307 116 V HA -0.248 3.867 4.120 -0.009 0.000 0.245 116 V C 1.850 178.043 176.094 0.166 0.000 1.045 116 V CA 1.611 63.907 62.300 -0.006 0.000 1.024 116 V CB -0.580 31.215 31.823 -0.046 0.000 0.651 116 V HN 0.271 nan 8.190 nan 0.000 0.449 117 Y N 0.345 120.662 120.300 0.029 0.000 2.242 117 Y HA -0.084 4.462 4.550 -0.006 0.000 0.291 117 Y C 2.588 178.517 175.900 0.049 0.000 1.137 117 Y CA 1.025 59.155 58.100 0.051 0.000 1.181 117 Y CB -0.948 37.526 38.460 0.023 0.000 0.989 117 Y HN 0.168 nan 8.280 nan 0.000 0.527 118 R N 0.356 120.959 120.500 0.172 0.000 2.073 118 R HA -0.153 4.181 4.340 -0.009 0.000 0.234 118 R C 2.405 178.758 176.300 0.090 0.000 1.134 118 R CA 1.433 57.595 56.100 0.103 0.000 0.952 118 R CB -0.388 29.946 30.300 0.057 0.000 0.850 118 R HN 0.264 nan 8.270 nan 0.000 0.433 119 A N 0.532 123.401 122.820 0.083 0.000 1.972 119 A HA -0.090 4.225 4.320 -0.009 0.000 0.219 119 A C 1.860 179.493 177.584 0.082 0.000 1.169 119 A CA 1.126 53.205 52.037 0.069 0.000 0.635 119 A CB -0.211 18.824 19.000 0.057 0.000 0.810 119 A HN 0.360 nan 8.150 nan 0.000 0.446 120 L N -1.317 119.975 121.223 0.115 0.000 2.700 120 L HA 0.141 4.476 4.340 -0.009 0.000 0.234 120 L C 0.571 177.502 176.870 0.100 0.000 1.156 120 L CA 0.189 55.096 54.840 0.111 0.000 0.946 120 L CB -0.260 41.883 42.059 0.141 0.000 1.216 120 L HN 0.543 nan 8.230 nan 0.000 0.493 121 N N 1.470 120.230 118.700 0.099 0.000 2.756 121 N HA -0.210 4.524 4.740 -0.009 0.000 0.248 121 N C -0.860 174.696 175.510 0.077 0.000 1.062 121 N CA 0.528 53.627 53.050 0.082 0.000 0.696 121 N CB -1.341 37.185 38.487 0.065 0.000 0.946 121 N HN 0.328 nan 8.380 nan 0.000 0.548 122 L N 0.809 122.094 121.223 0.103 0.000 2.283 122 L HA 0.480 4.814 4.340 -0.009 0.000 0.281 122 L C -1.809 175.113 176.870 0.086 0.000 1.033 122 L CA -1.747 53.134 54.840 0.069 0.000 0.848 122 L CB 1.132 43.221 42.059 0.050 0.000 1.226 122 L HN 0.040 nan 8.230 nan 0.000 0.429 123 P HA 0.036 nan 4.420 nan 0.000 0.267 123 P C 0.966 178.308 177.300 0.069 0.000 1.209 123 P CA -0.177 62.936 63.100 0.022 0.000 0.763 123 P CB 0.995 32.667 31.700 -0.047 0.000 0.816 124 T N 0.563 115.185 114.554 0.113 0.000 2.881 124 T HA -0.162 4.183 4.350 -0.009 0.000 0.270 124 T C 1.781 176.551 174.700 0.117 0.000 1.068 124 T CA 1.125 63.326 62.100 0.169 0.000 1.131 124 T CB -0.733 68.212 68.868 0.129 0.000 0.871 124 T HN 0.341 nan 8.240 nan 0.000 0.479 125 A N 1.808 124.638 122.820 0.016 0.000 1.972 125 A HA 0.291 4.606 4.320 -0.009 0.000 0.219 125 A C 2.811 180.388 177.584 -0.011 0.000 1.169 125 A CA 1.754 53.789 52.037 -0.002 0.000 0.635 125 A CB -1.338 17.625 19.000 -0.061 0.000 0.810 125 A HN 0.746 nan 8.150 nan 0.000 0.446 126 A N -1.122 121.603 122.820 -0.158 0.000 1.877 126 A HA -0.104 4.211 4.320 -0.009 0.000 0.216 126 A C 2.078 179.472 177.584 -0.317 0.000 1.186 126 A CA 1.607 53.499 52.037 -0.241 0.000 0.620 126 A CB -0.836 17.888 19.000 -0.460 0.000 0.822 126 A HN 0.596 nan 8.150 nan 0.000 0.443 127 Y N -0.361 119.768 120.300 -0.285 0.000 2.200 127 Y HA -0.151 4.396 4.550 -0.004 0.000 0.290 127 Y C 2.608 178.220 175.900 -0.480 0.000 1.137 127 Y CA 1.397 59.237 58.100 -0.433 0.000 1.163 127 Y CB -0.514 37.816 38.460 -0.217 0.000 0.988 127 Y HN 0.096 nan 8.280 nan 0.000 0.518 128 V N -0.193 119.729 119.914 0.012 0.000 2.343 128 V HA -0.354 3.760 4.120 -0.009 0.000 0.247 128 V C 2.487 178.575 176.094 -0.009 0.000 1.051 128 V CA 1.727 64.068 62.300 0.068 0.000 1.036 128 V CB -1.320 30.561 31.823 0.096 0.000 0.654 128 V HN 0.484 nan 8.190 nan 0.000 0.451 129 A N -0.008 122.790 122.820 -0.038 0.000 1.902 129 A HA -0.133 4.181 4.320 -0.009 0.000 0.217 129 A C 2.455 179.973 177.584 -0.110 0.000 1.181 129 A CA 2.118 54.130 52.037 -0.041 0.000 0.623 129 A CB -0.818 18.167 19.000 -0.025 0.000 0.818 129 A HN 0.575 nan 8.150 nan 0.000 0.443 130 A N -0.738 121.900 122.820 -0.302 0.000 1.883 130 A HA -0.044 4.270 4.320 -0.009 0.000 0.217 130 A C 1.909 179.380 177.584 -0.188 0.000 1.186 130 A CA 1.825 53.642 52.037 -0.366 0.000 0.624 130 A CB -0.787 17.803 19.000 -0.683 0.000 0.822 130 A HN 0.482 nan 8.150 nan 0.000 0.444 131 F N -0.075 119.882 119.950 0.013 0.000 2.206 131 F HA -0.058 4.466 4.527 -0.005 0.000 0.298 131 F C 2.656 178.447 175.800 -0.016 0.000 1.090 131 F CA 1.086 59.077 58.000 -0.015 0.000 1.323 131 F CB -1.025 37.939 39.000 -0.060 0.000 1.028 131 F HN 0.282 nan 8.300 nan 0.000 0.492 132 Q N -0.941 118.947 119.800 0.147 0.000 2.084 132 Q HA -0.245 4.090 4.340 -0.009 0.000 0.202 132 Q C 2.144 178.186 176.000 0.070 0.000 0.978 132 Q CA 1.909 57.763 55.803 0.085 0.000 0.844 132 Q CB -0.636 28.142 28.738 0.067 0.000 0.898 132 Q HN 0.536 nan 8.270 nan 0.000 0.426 133 Y N 1.425 121.722 120.300 -0.005 0.000 2.145 133 Y HA -0.248 4.302 4.550 -0.001 0.000 0.286 133 Y C 2.301 178.224 175.900 0.038 0.000 1.145 133 Y CA 1.987 60.086 58.100 -0.003 0.000 1.148 133 Y CB -0.482 37.955 38.460 -0.038 0.000 0.981 133 Y HN -0.021 nan 8.280 nan 0.000 0.507 134 T N 1.196 115.777 114.554 0.046 0.000 2.720 134 T HA -0.242 4.102 4.350 -0.009 0.000 0.268 134 T C 1.963 176.646 174.700 -0.029 0.000 1.037 134 T CA 1.773 63.893 62.100 0.033 0.000 1.144 134 T CB -0.373 68.620 68.868 0.209 0.000 0.864 134 T HN 0.350 nan 8.240 nan 0.000 0.444 135 R N 0.864 121.330 120.500 -0.057 0.000 2.083 135 R HA -0.139 4.196 4.340 -0.009 0.000 0.237 135 R C 1.609 177.883 176.300 -0.044 0.000 1.137 135 R CA 1.924 57.977 56.100 -0.078 0.000 0.951 135 R CB -0.199 30.059 30.300 -0.071 0.000 0.851 135 R HN 0.299 nan 8.270 nan 0.000 0.434 136 D N -0.587 119.755 120.400 -0.096 0.000 2.289 136 D HA -0.082 4.553 4.640 -0.009 0.000 0.207 136 D C 1.852 178.064 176.300 -0.147 0.000 0.966 136 D CA 0.557 54.500 54.000 -0.094 0.000 0.868 136 D CB -0.084 40.669 40.800 -0.078 0.000 0.943 136 D HN 0.121 nan 8.370 nan 0.000 0.514 137 R N 1.818 122.139 120.500 -0.297 0.000 2.075 137 R HA 0.058 4.393 4.340 -0.009 0.000 0.232 137 R C 0.554 176.797 176.300 -0.096 0.000 1.126 137 R CA 0.843 56.759 56.100 -0.305 0.000 0.963 137 R CB -0.664 29.247 30.300 -0.649 0.000 0.858 137 R HN -0.013 nan 8.270 nan 0.000 0.435 138 A N 0.386 123.205 122.820 -0.003 0.000 2.498 138 A HA 0.345 4.660 4.320 -0.009 0.000 0.239 138 A C 0.276 177.884 177.584 0.040 0.000 1.068 138 A CA 0.246 52.325 52.037 0.069 0.000 0.766 138 A CB -0.353 18.797 19.000 0.249 0.000 1.003 138 A HN 0.718 nan 8.150 nan 0.000 0.497 139 C N 0.219 119.532 119.300 0.021 0.000 3.086 139 C HA 0.906 5.360 4.460 -0.009 0.000 0.311 139 C C 0.009 175.003 174.990 0.008 0.000 1.260 139 C CA -0.169 58.858 59.018 0.016 0.000 1.426 139 C CB 0.889 28.632 27.740 0.006 0.000 1.826 139 C HN 1.730 nan 8.230 nan 0.000 0.474 140 A N 2.713 125.540 122.820 0.011 0.000 2.320 140 A HA 0.921 5.235 4.320 -0.009 0.000 0.334 140 A C -1.251 176.335 177.584 0.004 0.000 1.147 140 A CA -1.068 50.973 52.037 0.006 0.000 0.820 140 A CB 0.667 19.674 19.000 0.011 0.000 1.218 140 A HN 0.918 nan 8.150 nan 0.000 0.482 141 P HA 0.050 nan 4.420 nan 0.000 0.255 141 P C 1.063 178.358 177.300 -0.007 0.000 1.248 141 P CA 0.000 63.099 63.100 -0.002 0.000 0.807 141 P CB 0.221 31.920 31.700 -0.001 0.000 1.150 142 R N 1.126 121.622 120.500 -0.007 0.000 2.083 142 R HA -0.126 4.209 4.340 -0.009 0.000 0.237 142 R C 1.209 177.497 176.300 -0.019 0.000 1.137 142 R CA 1.963 58.057 56.100 -0.010 0.000 0.951 142 R CB -0.153 30.143 30.300 -0.007 0.000 0.851 142 R HN 0.061 nan 8.270 nan 0.000 0.434 143 D N -0.298 120.084 120.400 -0.029 0.000 2.277 143 D HA 0.063 4.697 4.640 -0.009 0.000 0.209 143 D C 0.934 177.193 176.300 -0.068 0.000 0.970 143 D CA 1.108 55.076 54.000 -0.053 0.000 0.874 143 D CB 0.415 41.172 40.800 -0.071 0.000 0.982 143 D HN 0.358 nan 8.370 nan 0.000 0.504 144 M N -2.418 117.151 119.600 -0.051 0.000 3.069 144 M HA 0.492 4.966 4.480 -0.009 0.000 0.274 144 M C -0.386 175.904 176.300 -0.018 0.000 1.146 144 M CA -1.038 54.235 55.300 -0.044 0.000 0.807 144 M CB 1.449 34.005 32.600 -0.073 0.000 1.621 144 M HN -0.184 nan 8.290 nan 0.000 0.521 145 G N 0.326 109.121 108.800 -0.008 0.000 2.634 145 G HA2 0.505 4.460 3.960 -0.009 0.000 0.255 145 G HA3 0.505 4.460 3.960 -0.009 0.000 0.255 145 G C -2.240 172.667 174.900 0.012 0.000 1.205 145 G CA -1.200 43.902 45.100 0.003 0.000 0.884 145 G HN 0.573 nan 8.290 nan 0.000 0.549 146 P HA -0.100 nan 4.420 nan 0.000 0.217 146 P C 1.684 179.001 177.300 0.029 0.000 1.150 146 P CA 1.002 64.115 63.100 0.021 0.000 0.832 146 P CB 0.251 31.960 31.700 0.015 0.000 0.787 147 Q N -0.631 119.184 119.800 0.026 0.000 2.123 147 Q HA 0.020 4.354 4.340 -0.009 0.000 0.199 147 Q C 2.258 178.286 176.000 0.047 0.000 0.966 147 Q CA 1.486 57.308 55.803 0.031 0.000 0.845 147 Q CB -1.154 27.598 28.738 0.023 0.000 0.907 147 Q HN 0.185 nan 8.270 nan 0.000 0.439 148 A N 0.899 123.746 122.820 0.044 0.000 1.902 148 A HA -0.171 4.144 4.320 -0.009 0.000 0.217 148 A C 2.125 179.769 177.584 0.099 0.000 1.181 148 A CA 1.299 53.371 52.037 0.059 0.000 0.623 148 A CB -0.635 18.379 19.000 0.024 0.000 0.818 148 A HN 0.325 nan 8.150 nan 0.000 0.443 149 L N -0.236 121.039 121.223 0.086 0.000 2.046 149 L HA -0.117 4.217 4.340 -0.009 0.000 0.208 149 L C 2.502 179.464 176.870 0.152 0.000 1.077 149 L CA 2.739 57.663 54.840 0.140 0.000 0.747 149 L CB -1.076 41.037 42.059 0.091 0.000 0.896 149 L HN 0.380 nan 8.230 nan 0.000 0.432 150 T N -0.530 114.076 114.554 0.087 0.000 2.720 150 T HA -0.170 4.174 4.350 -0.009 0.000 0.268 150 T C 1.754 176.486 174.700 0.054 0.000 1.037 150 T CA 1.555 63.686 62.100 0.052 0.000 1.144 150 T CB -0.182 68.700 68.868 0.025 0.000 0.864 150 T HN 0.373 nan 8.240 nan 0.000 0.444 151 E N 0.422 120.679 120.200 0.096 0.000 2.031 151 E HA -0.065 4.279 4.350 -0.009 0.000 0.193 151 E C 1.937 178.675 176.600 0.230 0.000 0.994 151 E CA 0.823 57.300 56.400 0.127 0.000 0.800 151 E CB -0.522 29.279 29.700 0.168 0.000 0.752 151 E HN 0.468 nan 8.360 nan 0.000 0.447 152 F N 2.305 122.316 119.950 0.102 0.000 2.065 152 F HA -0.221 4.300 4.527 -0.011 0.000 0.298 152 F C 2.372 178.227 175.800 0.091 0.000 1.112 152 F CA 1.748 59.818 58.000 0.117 0.000 1.212 152 F CB -0.197 38.849 39.000 0.076 0.000 0.975 152 F HN -0.114 nan 8.300 nan 0.000 0.476 153 R N 0.038 120.548 120.500 0.017 0.000 2.120 153 R HA -0.135 4.200 4.340 -0.009 0.000 0.234 153 R C 2.555 178.781 176.300 -0.124 0.000 1.123 153 R CA 1.457 57.485 56.100 -0.120 0.000 0.975 153 R CB -0.735 29.552 30.300 -0.023 0.000 0.866 153 R HN 0.499 nan 8.270 nan 0.000 0.446 154 S N 0.187 115.812 115.700 -0.126 0.000 2.368 154 S HA -0.191 4.274 4.470 -0.009 0.000 0.225 154 S C 1.838 176.253 174.600 -0.309 0.000 1.030 154 S CA 1.022 59.078 58.200 -0.240 0.000 0.999 154 S CB -0.536 62.454 63.200 -0.349 0.000 0.844 154 S HN 0.312 nan 8.310 nan 0.000 0.459 155 Y N 1.858 122.120 120.300 -0.064 0.000 2.314 155 Y HA 0.224 4.768 4.550 -0.010 0.000 0.293 155 Y C 2.312 178.146 175.900 -0.111 0.000 1.129 155 Y CA 0.463 58.526 58.100 -0.061 0.000 1.201 155 Y CB -0.579 37.840 38.460 -0.067 0.000 0.999 155 Y HN 0.198 nan 8.280 nan 0.000 0.541 156 L N -0.413 120.746 121.223 -0.107 0.000 2.017 156 L HA -0.244 4.090 4.340 -0.009 0.000 0.208 156 L C 2.074 178.871 176.870 -0.123 0.000 1.073 156 L CA 1.474 56.191 54.840 -0.206 0.000 0.745 156 L CB -0.509 41.382 42.059 -0.279 0.000 0.894 156 L HN 0.154 nan 8.230 nan 0.000 0.432 157 D N -0.962 119.390 120.400 -0.080 0.000 2.149 157 D HA -0.247 4.388 4.640 -0.009 0.000 0.198 157 D C 1.943 178.230 176.300 -0.021 0.000 0.990 157 D CA 1.341 55.315 54.000 -0.044 0.000 0.839 157 D CB -0.118 40.657 40.800 -0.042 0.000 0.948 157 D HN 0.316 nan 8.370 nan 0.000 0.460 158 Y N 1.530 121.756 120.300 -0.124 0.000 2.145 158 Y HA -0.235 4.310 4.550 -0.009 0.000 0.286 158 Y C 2.239 178.086 175.900 -0.088 0.000 1.145 158 Y CA 1.206 59.251 58.100 -0.091 0.000 1.148 158 Y CB -0.246 38.175 38.460 -0.065 0.000 0.981 158 Y HN -0.199 nan 8.280 nan 0.000 0.507 159 V N 0.160 120.019 119.914 -0.092 0.000 2.453 159 V HA -0.282 3.833 4.120 -0.009 0.000 0.247 159 V C 2.344 178.316 176.094 -0.204 0.000 1.048 159 V CA 1.848 64.000 62.300 -0.246 0.000 1.049 159 V CB -0.681 30.829 31.823 -0.521 0.000 0.672 159 V HN 0.408 nan 8.190 nan 0.000 0.457 160 I N 0.685 121.181 120.570 -0.122 0.000 2.163 160 I HA -0.265 3.900 4.170 -0.009 0.000 0.243 160 I C 2.473 178.559 176.117 -0.052 0.000 1.085 160 I CA 1.680 62.976 61.300 -0.006 0.000 1.347 160 I CB -0.539 37.480 38.000 0.031 0.000 1.044 160 I HN 0.367 nan 8.210 nan 0.000 0.408 161 N N 0.952 119.587 118.700 -0.107 0.000 2.166 161 N HA -0.128 4.606 4.740 -0.009 0.000 0.186 161 N C 1.883 177.296 175.510 -0.162 0.000 1.019 161 N CA 1.560 54.535 53.050 -0.125 0.000 0.856 161 N CB -0.224 38.178 38.487 -0.141 0.000 0.993 161 N HN 0.362 nan 8.380 nan 0.000 0.426 162 A N 0.736 123.408 122.820 -0.247 0.000 2.070 162 A HA -0.007 4.307 4.320 -0.009 0.000 0.220 162 A C 1.994 179.512 177.584 -0.109 0.000 1.159 162 A CA 0.826 52.732 52.037 -0.218 0.000 0.656 162 A CB -0.278 18.553 19.000 -0.281 0.000 0.800 162 A HN 0.220 nan 8.150 nan 0.000 0.453 163 L N -0.308 120.875 121.223 -0.066 0.000 2.693 163 L HA 0.163 4.498 4.340 -0.009 0.000 0.235 163 L C 0.740 177.617 176.870 0.011 0.000 1.127 163 L CA 0.312 55.150 54.840 -0.004 0.000 0.914 163 L CB 0.059 42.146 42.059 0.046 0.000 1.193 163 L HN 0.503 nan 8.230 nan 0.000 0.502 164 S N 0.000 115.692 115.700 -0.013 0.000 2.498 164 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 164 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 164 S CB 0.000 63.206 63.200 0.011 0.000 0.593 164 S HN 0.000 nan 8.310 nan 0.000 0.517