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 1w5a_1_A DATA FIRST_RESID 22 DATA SEQUENCE LSPEDKELLE YLQQTKAKIT VVGCGGAGNN TITRLKMEGI EGAKTVAINT DATA SEQUENCE DAQQLIRTKA DKKILIGKKL TRGLGAGGNP KIGEEAAKES AEEIKAAIQD DATA SEQUENCE SDMVFITCGL GGGTGTGSAP VVAEISKKIG ALTVAVVTLP FVMEGKVRMK DATA SEQUENCE NAMEGLERLK QHTDTLVVIP NEKLFEIVPN MPLKLAFKVA DEVLINAVKG DATA SEQUENCE LVELITKDGL INVDFADVKA VMNNGGLAMI GIGESDSEKR AKEAVSMALN DATA SEQUENCE SPLLDVDIDG ATGALIHVMG PEDLTLEEAR EVVATVSSRL DPNATIIWGA DATA SEQUENCE TIDENLENTV RVLLVITGVQ SRIEFTDTGL KRKK 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.873 176.870 0.004 0.000 1.165 22 L CA 0.000 54.842 54.840 0.004 0.000 0.813 22 L CB 0.000 42.062 42.059 0.006 0.000 0.961 23 S N -1.063 114.639 115.700 0.005 0.000 2.766 23 S HA 0.702 5.172 4.470 -0.001 0.000 0.307 23 S C -2.292 172.312 174.600 0.007 0.000 1.121 23 S CA -1.203 57.000 58.200 0.005 0.000 0.980 23 S CB 2.264 65.466 63.200 0.004 0.000 1.159 23 S HN 0.463 nan 8.310 nan 0.000 0.546 24 P HA -0.100 nan 4.420 nan 0.000 0.214 24 P C 1.263 178.571 177.300 0.013 0.000 1.163 24 P CA 1.434 64.540 63.100 0.010 0.000 0.889 24 P CB 0.012 31.718 31.700 0.009 0.000 0.790 25 E N -0.671 119.536 120.200 0.010 0.000 2.038 25 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 25 E C 1.746 178.354 176.600 0.013 0.000 1.000 25 E CA 1.357 57.764 56.400 0.011 0.000 0.803 25 E CB -0.514 29.189 29.700 0.004 0.000 0.750 25 E HN 0.250 nan 8.360 nan 0.000 0.448 26 D N 0.772 121.177 120.400 0.009 0.000 2.108 26 D HA -0.175 4.465 4.640 -0.001 0.000 0.190 26 D C 1.794 178.105 176.300 0.018 0.000 0.995 26 D CA 1.213 55.219 54.000 0.009 0.000 0.834 26 D CB -0.308 40.495 40.800 0.005 0.000 0.967 26 D HN 0.057 nan 8.370 nan 0.000 0.446 27 K N 0.515 120.925 120.400 0.017 0.000 2.144 27 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 27 K C 2.110 178.730 176.600 0.034 0.000 1.047 27 K CA 1.453 57.753 56.287 0.021 0.000 0.927 27 K CB -0.178 32.331 32.500 0.016 0.000 0.716 27 K HN 0.334 nan 8.250 nan 0.000 0.454 28 E N 0.793 121.016 120.200 0.039 0.000 2.017 28 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 28 E C 2.166 178.824 176.600 0.097 0.000 0.997 28 E CA 1.129 57.565 56.400 0.061 0.000 0.804 28 E CB -0.180 29.555 29.700 0.060 0.000 0.757 28 E HN 0.206 nan 8.360 nan 0.000 0.448 29 L N 1.186 122.453 121.223 0.074 0.000 1.990 29 L HA -0.239 4.101 4.340 -0.001 0.000 0.213 29 L C 2.672 179.599 176.870 0.096 0.000 1.072 29 L CA 0.841 55.723 54.840 0.069 0.000 0.755 29 L CB -0.654 41.407 42.059 0.003 0.000 0.889 29 L HN 0.310 nan 8.230 nan 0.000 0.432 30 L N 0.408 121.667 121.223 0.060 0.000 2.013 30 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 30 L C 2.408 179.321 176.870 0.072 0.000 1.073 30 L CA 2.224 57.096 54.840 0.053 0.000 0.753 30 L CB -0.821 41.256 42.059 0.031 0.000 0.890 30 L HN 0.480 nan 8.230 nan 0.000 0.432 31 E N -1.341 118.902 120.200 0.071 0.000 2.118 31 E HA -0.304 4.046 4.350 -0.001 0.000 0.195 31 E C 2.161 178.809 176.600 0.080 0.000 0.992 31 E CA 1.450 57.883 56.400 0.055 0.000 0.804 31 E CB -0.326 29.396 29.700 0.038 0.000 0.741 31 E HN 0.584 nan 8.360 nan 0.000 0.458 32 Y N 1.036 121.335 120.300 -0.001 0.000 2.114 32 Y HA -0.184 4.365 4.550 -0.001 0.000 0.284 32 Y C 2.092 177.991 175.900 -0.001 0.000 1.143 32 Y CA 1.563 59.663 58.100 0.000 0.000 1.135 32 Y CB -0.374 38.087 38.460 0.002 0.000 0.980 32 Y HN 0.029 nan 8.280 nan 0.000 0.499 33 L N -0.031 121.350 121.223 0.263 0.000 2.127 33 L HA -0.277 4.063 4.340 -0.001 0.000 0.211 33 L C 2.517 179.439 176.870 0.088 0.000 1.089 33 L CA 1.640 56.571 54.840 0.151 0.000 0.757 33 L CB -0.606 41.498 42.059 0.076 0.000 0.899 33 L HN 0.286 nan 8.230 nan 0.000 0.434 34 Q N 0.512 120.350 119.800 0.063 0.000 1.975 34 Q HA -0.296 4.043 4.340 -0.001 0.000 0.205 34 Q C 2.133 178.137 176.000 0.006 0.000 0.990 34 Q CA 2.342 58.159 55.803 0.023 0.000 0.845 34 Q CB -0.415 28.330 28.738 0.012 0.000 0.913 34 Q HN 0.479 nan 8.270 nan 0.000 0.420 35 Q N -0.242 119.549 119.800 -0.015 0.000 1.985 35 Q HA -0.134 4.206 4.340 -0.001 0.000 0.207 35 Q C 0.528 176.517 176.000 -0.017 0.000 0.996 35 Q CA 1.698 57.474 55.803 -0.046 0.000 0.851 35 Q CB -0.646 28.017 28.738 -0.126 0.000 0.921 35 Q HN 0.445 nan 8.270 nan 0.000 0.418 36 T N -0.021 114.546 114.554 0.022 0.000 2.748 36 T HA 0.203 4.553 4.350 -0.001 0.000 0.304 36 T C -0.183 174.538 174.700 0.035 0.000 1.041 36 T CA -0.108 62.029 62.100 0.062 0.000 1.033 36 T CB 0.767 69.738 68.868 0.173 0.000 0.995 36 T HN 0.269 nan 8.240 nan 0.000 0.536 37 K N -0.468 119.939 120.400 0.011 0.000 2.441 37 K HA 0.522 4.842 4.320 -0.001 0.000 0.288 37 K C -1.709 174.810 176.600 -0.134 0.000 0.692 37 K CA -0.160 56.100 56.287 -0.044 0.000 0.566 37 K CB 0.527 32.998 32.500 -0.049 0.000 1.286 37 K HN 0.564 nan 8.250 nan 0.000 0.371 38 A N 2.116 124.810 122.820 -0.210 0.000 3.453 38 A HA 0.312 4.631 4.320 -0.001 0.000 0.262 38 A C -0.921 176.497 177.584 -0.277 0.000 1.026 38 A CA -0.410 51.367 52.037 -0.433 0.000 0.938 38 A CB 0.203 18.883 19.000 -0.533 0.000 1.246 38 A HN 0.195 nan 8.150 nan 0.000 0.546 39 K N 1.390 121.693 120.400 -0.162 0.000 2.363 39 K HA 0.320 4.640 4.320 -0.001 0.000 0.289 39 K C -0.488 176.085 176.600 -0.045 0.000 1.063 39 K CA 0.518 56.758 56.287 -0.080 0.000 0.967 39 K CB 0.307 32.785 32.500 -0.038 0.000 0.987 39 K HN 0.617 nan 8.250 nan 0.000 0.473 40 I N 2.288 122.845 120.570 -0.022 0.000 2.404 40 I HA 0.208 4.378 4.170 -0.001 0.000 0.293 40 I C -0.008 176.148 176.117 0.065 0.000 0.992 40 I CA -0.527 60.808 61.300 0.059 0.000 1.149 40 I CB 2.045 40.081 38.000 0.061 0.000 1.315 40 I HN 0.305 nan 8.210 nan 0.000 0.446 41 T N 5.272 119.899 114.554 0.122 0.000 2.841 41 T HA 0.439 4.788 4.350 -0.001 0.000 0.285 41 T C -0.435 174.355 174.700 0.150 0.000 0.991 41 T CA -0.468 61.689 62.100 0.094 0.000 0.966 41 T CB 2.070 70.979 68.868 0.069 0.000 0.962 41 T HN 0.145 nan 8.240 nan 0.000 0.438 42 V N 3.891 123.858 119.914 0.089 0.000 2.370 42 V HA 0.485 4.605 4.120 -0.001 0.000 0.283 42 V C -0.198 175.942 176.094 0.077 0.000 1.023 42 V CA -0.669 61.694 62.300 0.105 0.000 0.857 42 V CB 1.561 33.388 31.823 0.006 0.000 0.985 42 V HN 0.712 nan 8.190 nan 0.000 0.443 43 V N 4.008 123.980 119.914 0.096 0.000 2.384 43 V HA 0.726 4.846 4.120 -0.001 0.000 0.287 43 V C 0.638 176.764 176.094 0.053 0.000 1.020 43 V CA -0.377 61.959 62.300 0.060 0.000 0.850 43 V CB 1.721 33.576 31.823 0.053 0.000 0.987 43 V HN 0.937 nan 8.190 nan 0.000 0.436 44 G N 3.068 111.888 108.800 0.033 0.000 2.368 44 G HA2 0.531 4.491 3.960 -0.001 0.000 0.320 44 G HA3 0.531 4.491 3.960 -0.001 0.000 0.320 44 G C -0.568 174.341 174.900 0.015 0.000 1.158 44 G CA -0.317 44.798 45.100 0.025 0.000 0.912 44 G HN 0.782 nan 8.290 nan 0.000 0.456 45 C N 1.380 120.688 119.300 0.014 0.000 2.411 45 C HA 0.980 5.440 4.460 -0.001 0.000 0.330 45 C C 1.006 175.996 174.990 -0.001 0.000 1.224 45 C CA 0.314 59.335 59.018 0.006 0.000 1.770 45 C CB 0.355 28.099 27.740 0.008 0.000 2.297 45 C HN 1.590 nan 8.230 nan 0.000 0.507 46 G N 2.147 110.943 108.800 -0.006 0.000 2.828 46 G HA2 0.196 4.156 3.960 -0.001 0.000 0.463 46 G HA3 0.196 4.156 3.960 -0.001 0.000 0.463 46 G C 0.725 175.613 174.900 -0.020 0.000 1.394 46 G CA -0.018 45.074 45.100 -0.013 0.000 0.862 46 G HN 1.392 nan 8.290 nan 0.000 0.540 47 G N -0.243 108.538 108.800 -0.031 0.000 2.480 47 G HA2 0.204 4.164 3.960 -0.001 0.000 0.216 47 G HA3 0.204 4.164 3.960 -0.001 0.000 0.216 47 G C 2.252 177.125 174.900 -0.044 0.000 1.200 47 G CA 3.307 48.383 45.100 -0.042 0.000 0.782 47 G HN 2.095 nan 8.290 nan 0.000 0.554 48 A N 0.881 123.668 122.820 -0.056 0.000 1.892 48 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 48 A C 2.758 180.331 177.584 -0.019 0.000 1.188 48 A CA 2.434 54.443 52.037 -0.047 0.000 0.631 48 A CB -1.301 17.671 19.000 -0.047 0.000 0.822 48 A HN 0.671 nan 8.150 nan 0.000 0.447 49 G N -0.232 108.561 108.800 -0.012 0.000 2.440 49 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 49 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 49 G C 1.413 176.313 174.900 -0.001 0.000 1.154 49 G CA 1.222 46.323 45.100 0.001 0.000 0.767 49 G HN 0.542 nan 8.290 nan 0.000 0.552 50 N N 0.860 119.556 118.700 -0.007 0.000 2.120 50 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 50 N C 2.003 177.508 175.510 -0.008 0.000 1.024 50 N CA 1.277 54.323 53.050 -0.007 0.000 0.852 50 N CB -0.559 37.922 38.487 -0.011 0.000 1.003 50 N HN 0.372 nan 8.380 nan 0.000 0.424 51 N N 0.161 118.854 118.700 -0.012 0.000 2.223 51 N HA -0.076 4.663 4.740 -0.001 0.000 0.185 51 N C 1.282 176.791 175.510 -0.002 0.000 1.016 51 N CA 1.410 54.455 53.050 -0.009 0.000 0.863 51 N CB -0.231 38.248 38.487 -0.014 0.000 0.983 51 N HN 0.112 nan 8.380 nan 0.000 0.429 52 T N 0.914 115.468 114.554 0.000 0.000 2.737 52 T HA -0.014 4.336 4.350 -0.001 0.000 0.265 52 T C 1.773 176.472 174.700 -0.002 0.000 1.038 52 T CA 0.752 62.854 62.100 0.003 0.000 1.144 52 T CB -0.095 68.778 68.868 0.008 0.000 0.866 52 T HN 0.153 nan 8.240 nan 0.000 0.434 53 I N 1.932 122.502 120.570 -0.001 0.000 2.163 53 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 53 I C 2.645 178.758 176.117 -0.006 0.000 1.085 53 I CA 1.587 62.885 61.300 -0.003 0.000 1.347 53 I CB -1.782 36.218 38.000 0.000 0.000 1.044 53 I HN 0.281 nan 8.210 nan 0.000 0.408 54 T N 0.864 115.414 114.554 -0.005 0.000 2.635 54 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 54 T C 2.111 176.807 174.700 -0.006 0.000 1.040 54 T CA 1.303 63.400 62.100 -0.005 0.000 1.156 54 T CB -0.211 68.655 68.868 -0.005 0.000 0.863 54 T HN 0.234 nan 8.240 nan 0.000 0.430 55 R N 0.547 121.044 120.500 -0.005 0.000 2.073 55 R HA 0.016 4.355 4.340 -0.001 0.000 0.234 55 R C 2.559 178.852 176.300 -0.011 0.000 1.134 55 R CA 1.077 57.173 56.100 -0.006 0.000 0.952 55 R CB -0.876 29.422 30.300 -0.003 0.000 0.850 55 R HN 0.433 nan 8.270 nan 0.000 0.433 56 L N 0.549 121.763 121.223 -0.015 0.000 2.046 56 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 56 L C 2.561 179.418 176.870 -0.021 0.000 1.077 56 L CA 1.341 56.167 54.840 -0.023 0.000 0.747 56 L CB -0.479 41.561 42.059 -0.031 0.000 0.896 56 L HN 0.058 nan 8.230 nan 0.000 0.432 57 K N 0.619 121.009 120.400 -0.016 0.000 2.001 57 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 57 K C 2.071 178.664 176.600 -0.012 0.000 1.048 57 K CA 1.691 57.969 56.287 -0.014 0.000 0.932 57 K CB -0.227 32.266 32.500 -0.011 0.000 0.715 57 K HN 0.104 nan 8.250 nan 0.000 0.437 58 M N 0.152 119.746 119.600 -0.010 0.000 2.086 58 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 58 M C 1.745 178.040 176.300 -0.009 0.000 1.067 58 M CA 1.826 57.121 55.300 -0.008 0.000 1.116 58 M CB -0.270 32.326 32.600 -0.006 0.000 1.348 58 M HN 0.158 nan 8.290 nan 0.000 0.407 59 E N 0.072 120.265 120.200 -0.011 0.000 2.511 59 E HA 0.093 4.443 4.350 -0.001 0.000 0.196 59 E C 0.367 176.959 176.600 -0.014 0.000 1.066 59 E CA 0.036 56.429 56.400 -0.012 0.000 0.871 59 E CB -0.029 29.663 29.700 -0.013 0.000 0.863 59 E HN 0.625 nan 8.360 nan 0.000 0.520 60 G N 2.774 111.564 108.800 -0.016 0.000 2.392 60 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.256 60 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.256 60 G C -0.067 174.819 174.900 -0.023 0.000 0.920 60 G CA 0.033 45.123 45.100 -0.018 0.000 1.316 60 G HN 0.367 nan 8.290 nan 0.000 0.416 61 I N 0.442 120.994 120.570 -0.030 0.000 2.588 61 I HA 0.299 4.469 4.170 -0.001 0.000 0.283 61 I C 0.861 176.955 176.117 -0.039 0.000 1.119 61 I CA -0.414 60.861 61.300 -0.041 0.000 1.419 61 I CB 0.568 38.532 38.000 -0.061 0.000 1.394 61 I HN 0.559 nan 8.210 nan 0.000 0.562 62 E N 5.111 125.289 120.200 -0.037 0.000 2.338 62 E HA 0.256 4.606 4.350 -0.001 0.000 0.272 62 E C 0.712 177.285 176.600 -0.044 0.000 1.029 62 E CA 0.552 56.932 56.400 -0.033 0.000 0.872 62 E CB 0.738 30.426 29.700 -0.021 0.000 1.015 62 E HN 0.901 nan 8.360 nan 0.000 0.417 63 G N 2.764 111.540 108.800 -0.040 0.000 2.390 63 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.299 63 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.299 63 G C -0.175 174.694 174.900 -0.051 0.000 1.002 63 G CA 0.555 45.627 45.100 -0.046 0.000 0.979 63 G HN 0.657 nan 8.290 nan 0.000 0.513 64 A N -0.661 122.130 122.820 -0.047 0.000 2.488 64 A HA 0.777 5.097 4.320 -0.001 0.000 0.298 64 A C -0.149 177.417 177.584 -0.030 0.000 1.044 64 A CA -0.169 51.841 52.037 -0.044 0.000 0.693 64 A CB 1.327 20.280 19.000 -0.079 0.000 1.272 64 A HN 0.623 nan 8.150 nan 0.000 0.402 65 K N 1.303 121.694 120.400 -0.014 0.000 2.174 65 K HA 0.563 4.883 4.320 -0.001 0.000 0.275 65 K C -0.255 176.344 176.600 -0.002 0.000 1.015 65 K CA 0.066 56.349 56.287 -0.007 0.000 0.933 65 K CB 0.714 33.214 32.500 0.000 0.000 1.025 65 K HN 0.802 nan 8.250 nan 0.000 0.463 66 T N -0.197 114.355 114.554 -0.004 0.000 2.823 66 T HA 0.500 4.850 4.350 -0.001 0.000 0.279 66 T C -0.532 174.172 174.700 0.006 0.000 0.998 66 T CA -0.868 61.232 62.100 0.000 0.000 0.994 66 T CB 1.462 70.326 68.868 -0.007 0.000 0.960 66 T HN 0.205 nan 8.240 nan 0.000 0.448 67 V N 1.942 121.864 119.914 0.013 0.000 2.577 67 V HA 0.771 4.891 4.120 -0.001 0.000 0.303 67 V C -0.029 176.072 176.094 0.012 0.000 1.042 67 V CA -1.006 61.301 62.300 0.012 0.000 0.872 67 V CB 1.499 33.332 31.823 0.017 0.000 0.998 67 V HN 1.304 nan 8.190 nan 0.000 0.423 68 A N 6.426 129.250 122.820 0.007 0.000 2.318 68 A HA 0.974 5.293 4.320 -0.001 0.000 0.324 68 A C -0.637 176.949 177.584 0.003 0.000 1.170 68 A CA -0.559 51.480 52.037 0.005 0.000 0.810 68 A CB 0.984 19.984 19.000 0.001 0.000 1.198 68 A HN 1.113 nan 8.150 nan 0.000 0.484 69 I N -0.089 120.483 120.570 0.003 0.000 2.647 69 I HA 0.800 4.969 4.170 -0.001 0.000 0.295 69 I C -0.935 175.181 176.117 -0.002 0.000 1.078 69 I CA -0.704 60.596 61.300 0.001 0.000 1.048 69 I CB 2.285 40.286 38.000 0.002 0.000 1.239 69 I HN 0.732 nan 8.210 nan 0.000 0.421 70 N N 1.718 120.416 118.700 -0.004 0.000 2.961 70 N HA 0.326 5.066 4.740 -0.001 0.000 0.245 70 N C 0.162 175.669 175.510 -0.005 0.000 1.404 70 N CA -0.022 53.024 53.050 -0.006 0.000 0.880 70 N CB 2.093 40.576 38.487 -0.008 0.000 1.461 70 N HN 0.796 nan 8.380 nan 0.000 0.510 71 T N -2.848 111.702 114.554 -0.006 0.000 3.039 71 T HA 0.051 4.400 4.350 -0.001 0.000 0.250 71 T C 0.391 175.088 174.700 -0.006 0.000 1.052 71 T CA 0.430 62.527 62.100 -0.005 0.000 1.125 71 T CB -0.084 68.781 68.868 -0.005 0.000 0.908 71 T HN 0.372 nan 8.240 nan 0.000 0.473 72 D N 1.861 122.256 120.400 -0.008 0.000 2.359 72 D HA 0.435 5.074 4.640 -0.001 0.000 0.250 72 D C 1.317 177.612 176.300 -0.008 0.000 1.264 72 D CA 0.042 54.037 54.000 -0.008 0.000 0.911 72 D CB 1.151 41.945 40.800 -0.011 0.000 1.056 72 D HN 0.286 nan 8.370 nan 0.000 0.499 73 A N 4.621 127.437 122.820 -0.006 0.000 1.972 73 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 73 A C 1.996 179.577 177.584 -0.006 0.000 1.169 73 A CA 1.031 53.065 52.037 -0.005 0.000 0.635 73 A CB -0.207 18.791 19.000 -0.004 0.000 0.810 73 A HN 0.579 nan 8.150 nan 0.000 0.446 74 Q N -0.342 119.454 119.800 -0.007 0.000 2.050 74 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 74 Q C 2.256 178.251 176.000 -0.009 0.000 0.980 74 Q CA 1.925 57.724 55.803 -0.007 0.000 0.840 74 Q CB -0.330 28.403 28.738 -0.007 0.000 0.898 74 Q HN 0.832 nan 8.270 nan 0.000 0.424 75 Q N -0.155 119.639 119.800 -0.011 0.000 2.079 75 Q HA -0.144 4.196 4.340 -0.001 0.000 0.200 75 Q C 2.125 178.119 176.000 -0.011 0.000 0.974 75 Q CA 0.800 56.595 55.803 -0.013 0.000 0.840 75 Q CB -0.103 28.624 28.738 -0.017 0.000 0.898 75 Q HN 0.170 nan 8.270 nan 0.000 0.430 76 L N 0.817 122.035 121.223 -0.009 0.000 2.093 76 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 76 L C 2.033 178.900 176.870 -0.006 0.000 1.085 76 L CA 1.317 56.153 54.840 -0.007 0.000 0.755 76 L CB -0.357 41.699 42.059 -0.006 0.000 0.904 76 L HN 0.224 nan 8.230 nan 0.000 0.435 77 I N -0.167 120.400 120.570 -0.006 0.000 2.394 77 I HA -0.270 3.900 4.170 -0.001 0.000 0.251 77 I C 2.233 178.347 176.117 -0.005 0.000 1.136 77 I CA 1.085 62.382 61.300 -0.005 0.000 1.425 77 I CB -0.137 37.860 38.000 -0.004 0.000 1.079 77 I HN 0.380 nan 8.210 nan 0.000 0.425 78 R N -0.432 120.065 120.500 -0.006 0.000 2.310 78 R HA 0.160 4.499 4.340 -0.001 0.000 0.202 78 R C 0.242 176.539 176.300 -0.006 0.000 0.933 78 R CA 0.035 56.132 56.100 -0.006 0.000 1.054 78 R CB -0.676 29.620 30.300 -0.006 0.000 0.985 78 R HN 0.129 nan 8.270 nan 0.000 0.489 79 T N 1.433 115.983 114.554 -0.006 0.000 2.922 79 T HA 0.279 4.628 4.350 -0.001 0.000 0.285 79 T C -0.459 174.238 174.700 -0.005 0.000 1.005 79 T CA -0.399 61.698 62.100 -0.006 0.000 1.061 79 T CB 1.701 70.566 68.868 -0.006 0.000 1.007 79 T HN 0.095 nan 8.240 nan 0.000 0.502 80 K N 1.481 121.878 120.400 -0.005 0.000 2.358 80 K HA 0.739 5.058 4.320 -0.001 0.000 0.260 80 K C -0.891 175.706 176.600 -0.005 0.000 0.956 80 K CA -0.634 55.650 56.287 -0.005 0.000 0.834 80 K CB 1.847 34.344 32.500 -0.005 0.000 1.102 80 K HN 0.698 nan 8.250 nan 0.000 0.431 81 A N 1.887 124.704 122.820 -0.004 0.000 2.601 81 A HA 0.264 4.583 4.320 -0.001 0.000 0.291 81 A C -0.374 177.208 177.584 -0.004 0.000 1.075 81 A CA -0.715 51.319 52.037 -0.004 0.000 0.671 81 A CB 0.960 19.958 19.000 -0.002 0.000 1.277 81 A HN 0.670 nan 8.150 nan 0.000 0.417 82 D N -0.121 120.276 120.400 -0.004 0.000 2.218 82 D HA 0.003 4.643 4.640 -0.001 0.000 0.204 82 D C 0.307 176.606 176.300 -0.002 0.000 0.976 82 D CA 1.741 55.739 54.000 -0.004 0.000 0.853 82 D CB 0.234 41.031 40.800 -0.005 0.000 0.939 82 D HN 0.377 nan 8.370 nan 0.000 0.481 83 K N 0.048 120.447 120.400 -0.001 0.000 2.542 83 K HA 0.333 4.653 4.320 -0.001 0.000 0.259 83 K C -1.674 174.926 176.600 0.000 0.000 0.932 83 K CA -0.587 55.700 56.287 -0.000 0.000 0.820 83 K CB 2.005 34.506 32.500 0.001 0.000 1.345 83 K HN -0.312 nan 8.250 nan 0.000 0.432 84 K N 3.697 124.096 120.400 -0.000 0.000 2.378 84 K HA 0.566 4.886 4.320 -0.001 0.000 0.252 84 K C -0.783 175.816 176.600 -0.001 0.000 0.931 84 K CA -0.679 55.608 56.287 -0.001 0.000 0.794 84 K CB 1.860 34.359 32.500 -0.002 0.000 1.181 84 K HN 0.462 nan 8.250 nan 0.000 0.425 85 I N 3.790 124.360 120.570 -0.001 0.000 2.439 85 I HA 0.161 4.331 4.170 -0.001 0.000 0.283 85 I C -0.949 175.166 176.117 -0.002 0.000 1.023 85 I CA -1.012 60.288 61.300 -0.001 0.000 1.100 85 I CB 1.452 39.452 38.000 -0.001 0.000 1.238 85 I HN 0.339 nan 8.210 nan 0.000 0.445 86 L N 8.937 130.159 121.223 -0.003 0.000 2.342 86 L HA 0.440 4.780 4.340 -0.001 0.000 0.285 86 L C 0.004 176.872 176.870 -0.003 0.000 1.095 86 L CA 0.071 54.909 54.840 -0.003 0.000 0.843 86 L CB 0.134 42.191 42.059 -0.003 0.000 1.201 86 L HN 0.454 nan 8.230 nan 0.000 0.445 87 I N 1.945 122.513 120.570 -0.004 0.000 2.566 87 I HA 0.754 4.924 4.170 -0.001 0.000 0.303 87 I C 1.080 177.195 176.117 -0.004 0.000 0.983 87 I CA -0.342 60.956 61.300 -0.004 0.000 1.235 87 I CB 1.330 39.327 38.000 -0.005 0.000 1.386 87 I HN 0.767 nan 8.210 nan 0.000 0.494 88 G N 3.439 112.237 108.800 -0.004 0.000 2.198 88 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 88 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 88 G C 0.633 175.531 174.900 -0.003 0.000 1.042 88 G CA 0.492 45.590 45.100 -0.003 0.000 0.791 88 G HN 0.885 nan 8.290 nan 0.000 0.502 89 K N -0.109 120.290 120.400 -0.003 0.000 2.001 89 K HA -0.141 4.179 4.320 -0.001 0.000 0.214 89 K C 2.433 179.032 176.600 -0.002 0.000 1.050 89 K CA 1.882 58.168 56.287 -0.003 0.000 0.934 89 K CB -0.192 32.306 32.500 -0.003 0.000 0.718 89 K HN 0.468 nan 8.250 nan 0.000 0.443 90 K N 0.376 120.774 120.400 -0.002 0.000 2.365 90 K HA -0.088 4.232 4.320 -0.001 0.000 0.199 90 K C 1.906 178.506 176.600 -0.001 0.000 1.045 90 K CA 0.554 56.840 56.287 -0.002 0.000 0.962 90 K CB 0.051 32.550 32.500 -0.002 0.000 0.759 90 K HN 0.039 nan 8.250 nan 0.000 0.469 91 L N 0.203 121.425 121.223 -0.001 0.000 2.286 91 L HA -0.007 4.332 4.340 -0.001 0.000 0.203 91 L C 1.876 178.746 176.870 -0.001 0.000 1.068 91 L CA 1.472 56.311 54.840 -0.001 0.000 0.811 91 L CB 0.098 42.157 42.059 -0.001 0.000 0.989 91 L HN 0.146 nan 8.230 nan 0.000 0.467 92 T N -4.311 110.242 114.554 -0.001 0.000 3.010 92 T HA 0.222 4.571 4.350 -0.001 0.000 0.257 92 T C 0.650 175.349 174.700 -0.002 0.000 1.020 92 T CA -0.309 61.790 62.100 -0.001 0.000 0.938 92 T CB -0.146 68.721 68.868 -0.002 0.000 1.049 92 T HN 0.269 nan 8.240 nan 0.000 0.522 93 R N 1.321 121.820 120.500 -0.002 0.000 3.188 93 R HA -0.146 4.193 4.340 -0.001 0.000 0.247 93 R C 1.231 177.529 176.300 -0.002 0.000 0.918 93 R CA 0.313 56.411 56.100 -0.002 0.000 0.629 93 R CB -2.353 27.946 30.300 -0.001 0.000 1.087 93 R HN 0.849 nan 8.270 nan 0.000 0.462 94 G N -0.569 108.230 108.800 -0.003 0.000 2.180 94 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 94 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 94 G C 0.244 175.142 174.900 -0.004 0.000 0.989 94 G CA 0.758 45.856 45.100 -0.003 0.000 0.692 94 G HN 0.369 nan 8.290 nan 0.000 0.526 95 L N -0.081 121.140 121.223 -0.003 0.000 2.334 95 L HA 0.707 5.047 4.340 -0.001 0.000 0.270 95 L C 1.506 178.373 176.870 -0.004 0.000 1.018 95 L CA -0.735 54.102 54.840 -0.004 0.000 0.811 95 L CB 1.274 43.331 42.059 -0.003 0.000 1.271 95 L HN 0.173 nan 8.230 nan 0.000 0.443 96 G N 0.195 108.992 108.800 -0.006 0.000 2.647 96 G HA2 0.271 4.231 3.960 -0.001 0.000 0.271 96 G HA3 0.271 4.231 3.960 -0.001 0.000 0.271 96 G C 0.649 175.546 174.900 -0.004 0.000 1.300 96 G CA 0.275 45.371 45.100 -0.006 0.000 0.997 96 G HN 0.814 nan 8.290 nan 0.000 0.533 97 A N -1.448 121.370 122.820 -0.004 0.000 2.308 97 A HA 0.480 4.800 4.320 -0.001 0.000 0.217 97 A C 1.957 179.542 177.584 0.001 0.000 1.216 97 A CA 1.201 53.237 52.037 -0.001 0.000 0.864 97 A CB -0.501 18.499 19.000 -0.000 0.000 0.902 97 A HN 2.364 nan 8.150 nan 0.000 0.499 98 G N -1.254 107.546 108.800 -0.001 0.000 2.258 98 G HA2 0.082 4.042 3.960 -0.001 0.000 0.274 98 G HA3 0.082 4.042 3.960 -0.001 0.000 0.274 98 G C 1.464 176.367 174.900 0.004 0.000 1.021 98 G CA 0.967 46.068 45.100 0.002 0.000 0.798 98 G HN 2.083 nan 8.290 nan 0.000 0.507 99 G N -1.227 107.576 108.800 0.004 0.000 2.157 99 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.248 99 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.248 99 G C 0.195 175.101 174.900 0.009 0.000 0.979 99 G CA 0.681 45.785 45.100 0.008 0.000 0.650 99 G HN 1.378 nan 8.290 nan 0.000 0.529 100 N N 1.062 119.767 118.700 0.008 0.000 2.521 100 N HA 0.385 5.125 4.740 -0.001 0.000 0.236 100 N C -0.946 174.569 175.510 0.009 0.000 1.067 100 N CA -1.782 51.273 53.050 0.009 0.000 0.939 100 N CB 1.422 39.913 38.487 0.007 0.000 1.201 100 N HN 0.017 nan 8.380 nan 0.000 0.511 101 P HA -0.153 nan 4.420 nan 0.000 0.217 101 P C 0.845 178.151 177.300 0.011 0.000 1.148 101 P CA 1.480 64.587 63.100 0.012 0.000 0.828 101 P CB 0.407 32.117 31.700 0.017 0.000 0.783 102 K N -1.064 119.343 120.400 0.011 0.000 2.147 102 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 102 K C 1.900 178.504 176.600 0.006 0.000 1.049 102 K CA 1.043 57.335 56.287 0.009 0.000 0.936 102 K CB -0.482 32.024 32.500 0.010 0.000 0.722 102 K HN 0.121 nan 8.250 nan 0.000 0.446 103 I N 0.784 121.357 120.570 0.005 0.000 2.179 103 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 103 I C 2.515 178.632 176.117 0.001 0.000 1.088 103 I CA 1.571 62.872 61.300 0.003 0.000 1.357 103 I CB -1.740 36.261 38.000 0.002 0.000 1.051 103 I HN 0.229 nan 8.210 nan 0.000 0.409 104 G N 0.198 108.999 108.800 0.001 0.000 2.450 104 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 104 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 104 G C 1.649 176.547 174.900 -0.002 0.000 1.130 104 G CA 0.814 45.914 45.100 -0.000 0.000 0.760 104 G HN 0.493 nan 8.290 nan 0.000 0.557 105 E N 0.016 120.216 120.200 -0.000 0.000 2.028 105 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 105 E C 2.372 178.968 176.600 -0.006 0.000 0.984 105 E CA 0.726 57.124 56.400 -0.004 0.000 0.800 105 E CB -0.025 29.676 29.700 0.002 0.000 0.758 105 E HN 0.281 nan 8.360 nan 0.000 0.448 106 E N 0.516 120.714 120.200 -0.003 0.000 2.058 106 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 106 E C 2.010 178.607 176.600 -0.005 0.000 0.997 106 E CA 1.114 57.512 56.400 -0.003 0.000 0.801 106 E CB -0.393 29.307 29.700 -0.001 0.000 0.746 106 E HN 0.356 nan 8.360 nan 0.000 0.450 107 A N 1.605 124.423 122.820 -0.004 0.000 1.883 107 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 107 A C 2.456 180.036 177.584 -0.007 0.000 1.186 107 A CA 2.458 54.492 52.037 -0.005 0.000 0.624 107 A CB -0.693 18.304 19.000 -0.004 0.000 0.822 107 A HN 0.291 nan 8.150 nan 0.000 0.444 108 A N -0.410 122.404 122.820 -0.010 0.000 1.933 108 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 108 A C 2.105 179.678 177.584 -0.017 0.000 1.175 108 A CA 1.800 53.829 52.037 -0.014 0.000 0.628 108 A CB -0.421 18.568 19.000 -0.018 0.000 0.814 108 A HN 0.565 nan 8.150 nan 0.000 0.444 109 K N -0.511 119.879 120.400 -0.017 0.000 2.057 109 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 109 K C 2.108 178.700 176.600 -0.012 0.000 1.049 109 K CA 1.436 57.713 56.287 -0.017 0.000 0.931 109 K CB -0.149 32.342 32.500 -0.015 0.000 0.714 109 K HN 0.709 nan 8.250 nan 0.000 0.440 110 E N 0.713 120.908 120.200 -0.009 0.000 2.118 110 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 110 E C 0.642 177.238 176.600 -0.007 0.000 0.992 110 E CA 1.185 57.581 56.400 -0.007 0.000 0.804 110 E CB 0.168 29.864 29.700 -0.005 0.000 0.741 110 E HN 0.090 nan 8.360 nan 0.000 0.458 111 S N 0.076 115.771 115.700 -0.008 0.000 2.583 111 S HA 0.300 4.770 4.470 -0.001 0.000 0.239 111 S C 1.166 175.761 174.600 -0.009 0.000 0.966 111 S CA 0.165 58.361 58.200 -0.008 0.000 0.973 111 S CB 0.928 64.124 63.200 -0.006 0.000 0.794 111 S HN 0.401 nan 8.310 nan 0.000 0.463 112 A N 2.508 125.321 122.820 -0.012 0.000 1.903 112 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 112 A C 2.177 179.755 177.584 -0.010 0.000 1.191 112 A CA 1.515 53.544 52.037 -0.014 0.000 0.638 112 A CB -0.395 18.595 19.000 -0.017 0.000 0.823 112 A HN 0.349 nan 8.150 nan 0.000 0.451 113 E N -0.488 119.707 120.200 -0.008 0.000 2.085 113 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 113 E C 1.965 178.562 176.600 -0.005 0.000 0.994 113 E CA 1.433 57.829 56.400 -0.006 0.000 0.801 113 E CB -0.417 29.281 29.700 -0.005 0.000 0.743 113 E HN 0.817 nan 8.360 nan 0.000 0.453 114 E N 0.079 120.276 120.200 -0.005 0.000 2.106 114 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 114 E C 2.244 178.842 176.600 -0.003 0.000 0.984 114 E CA 0.574 56.972 56.400 -0.003 0.000 0.806 114 E CB -0.028 29.670 29.700 -0.003 0.000 0.750 114 E HN 0.203 nan 8.360 nan 0.000 0.458 115 I N 0.969 121.537 120.570 -0.004 0.000 2.179 115 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 115 I C 2.654 178.770 176.117 -0.001 0.000 1.088 115 I CA 1.118 62.417 61.300 -0.003 0.000 1.357 115 I CB -0.315 37.681 38.000 -0.007 0.000 1.051 115 I HN 0.058 nan 8.210 nan 0.000 0.409 116 K N 1.555 121.952 120.400 -0.004 0.000 2.044 116 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 116 K C 2.211 178.811 176.600 0.001 0.000 1.049 116 K CA 1.863 58.149 56.287 -0.002 0.000 0.927 116 K CB -0.196 32.302 32.500 -0.004 0.000 0.713 116 K HN 0.302 nan 8.250 nan 0.000 0.443 117 A N 0.989 123.809 122.820 -0.000 0.000 1.908 117 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 117 A C 2.348 179.934 177.584 0.002 0.000 1.181 117 A CA 2.054 54.091 52.037 0.000 0.000 0.627 117 A CB -0.868 18.131 19.000 -0.001 0.000 0.818 117 A HN 0.543 nan 8.150 nan 0.000 0.445 118 A N 0.271 123.093 122.820 0.003 0.000 1.933 118 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 118 A C 1.938 179.528 177.584 0.010 0.000 1.175 118 A CA 1.543 53.584 52.037 0.006 0.000 0.628 118 A CB -0.642 18.361 19.000 0.006 0.000 0.814 118 A HN 1.081 nan 8.150 nan 0.000 0.444 119 I N -3.273 117.304 120.570 0.012 0.000 3.976 119 I HA 0.272 4.441 4.170 -0.001 0.000 0.337 119 I C 0.492 176.618 176.117 0.016 0.000 1.359 119 I CA -0.443 60.868 61.300 0.018 0.000 1.098 119 I CB -0.131 37.883 38.000 0.023 0.000 1.027 119 I HN 0.123 nan 8.210 nan 0.000 0.394 120 Q N 2.517 122.323 119.800 0.010 0.000 2.349 120 Q HA -0.020 4.320 4.340 -0.001 0.000 0.287 120 Q C 0.305 176.310 176.000 0.009 0.000 1.044 120 Q CA 1.288 57.096 55.803 0.008 0.000 0.918 120 Q CB 0.187 28.927 28.738 0.004 0.000 1.242 120 Q HN 0.461 nan 8.270 nan 0.000 0.405 121 D N 1.216 121.622 120.400 0.010 0.000 3.090 121 D HA -0.150 4.489 4.640 -0.001 0.000 0.215 121 D C -0.985 175.323 176.300 0.013 0.000 1.140 121 D CA 1.131 55.136 54.000 0.009 0.000 0.937 121 D CB -1.484 39.317 40.800 0.001 0.000 1.108 121 D HN 0.442 nan 8.370 nan 0.000 0.420 122 S N 0.398 116.112 115.700 0.022 0.000 2.537 122 S HA 0.163 4.633 4.470 -0.001 0.000 0.275 122 S C 1.090 175.718 174.600 0.048 0.000 1.272 122 S CA -0.631 57.588 58.200 0.032 0.000 1.050 122 S CB 1.738 64.964 63.200 0.044 0.000 0.961 122 S HN 0.021 nan 8.310 nan 0.000 0.496 123 D N 1.249 121.679 120.400 0.051 0.000 2.240 123 D HA 0.094 4.734 4.640 -0.001 0.000 0.206 123 D C 0.395 176.803 176.300 0.179 0.000 0.963 123 D CA 0.892 54.957 54.000 0.110 0.000 0.863 123 D CB 0.289 41.123 40.800 0.058 0.000 0.973 123 D HN 0.401 nan 8.370 nan 0.000 0.501 124 M N 0.728 120.419 119.600 0.152 0.000 2.433 124 M HA 0.328 4.808 4.480 -0.001 0.000 0.290 124 M C -2.208 174.174 176.300 0.137 0.000 1.173 124 M CA -0.515 54.881 55.300 0.160 0.000 0.905 124 M CB 2.904 35.677 32.600 0.289 0.000 1.692 124 M HN -0.405 nan 8.290 nan 0.000 0.462 125 V N 4.411 124.354 119.914 0.047 0.000 2.531 125 V HA 0.540 4.659 4.120 -0.001 0.000 0.301 125 V C -1.341 174.754 176.094 0.002 0.000 1.034 125 V CA -0.488 61.865 62.300 0.087 0.000 0.865 125 V CB 1.847 33.698 31.823 0.047 0.000 0.995 125 V HN 0.710 nan 8.190 nan 0.000 0.424 126 F N 4.800 124.772 119.950 0.037 0.000 2.411 126 F HA 0.605 5.132 4.527 -0.001 0.000 0.352 126 F C 0.242 176.058 175.800 0.027 0.000 1.123 126 F CA -0.584 57.437 58.000 0.035 0.000 1.044 126 F CB 1.348 40.369 39.000 0.035 0.000 1.135 126 F HN 0.251 nan 8.300 nan 0.000 0.461 127 I N 2.954 123.610 120.570 0.143 0.000 2.339 127 I HA 0.341 4.510 4.170 -0.001 0.000 0.290 127 I C 0.054 176.230 176.117 0.099 0.000 0.994 127 I CA -0.265 61.093 61.300 0.097 0.000 1.191 127 I CB 1.695 39.725 38.000 0.051 0.000 1.343 127 I HN 0.473 nan 8.210 nan 0.000 0.458 128 T N 5.752 120.357 114.554 0.086 0.000 2.893 128 T HA 0.757 5.106 4.350 -0.001 0.000 0.291 128 T C -0.793 173.932 174.700 0.041 0.000 1.028 128 T CA -0.351 61.791 62.100 0.069 0.000 0.995 128 T CB 1.126 70.038 68.868 0.075 0.000 1.051 128 T HN 0.926 nan 8.240 nan 0.000 0.470 129 C N 1.401 120.718 119.300 0.029 0.000 3.211 129 C HA 0.898 5.357 4.460 -0.001 0.000 0.350 129 C C -0.020 174.974 174.990 0.006 0.000 1.413 129 C CA -0.552 58.475 59.018 0.014 0.000 1.203 129 C CB 0.585 28.333 27.740 0.013 0.000 1.506 129 C HN 1.143 nan 8.230 nan 0.000 0.448 130 G N 1.242 110.040 108.800 -0.003 0.000 2.384 130 G HA2 0.601 4.561 3.960 -0.001 0.000 0.316 130 G HA3 0.601 4.561 3.960 -0.001 0.000 0.316 130 G C -0.747 174.150 174.900 -0.006 0.000 1.160 130 G CA -0.570 44.526 45.100 -0.007 0.000 0.936 130 G HN 0.909 nan 8.290 nan 0.000 0.455 131 L N 1.804 123.022 121.223 -0.007 0.000 2.417 131 L HA 0.538 4.878 4.340 -0.001 0.000 0.268 131 L C 1.454 178.326 176.870 0.002 0.000 1.158 131 L CA 0.855 55.692 54.840 -0.004 0.000 0.819 131 L CB 1.339 43.391 42.059 -0.012 0.000 1.112 131 L HN 0.852 nan 8.230 nan 0.000 0.458 132 G N 1.259 110.064 108.800 0.008 0.000 2.545 132 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.195 132 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.195 132 G C 0.336 175.246 174.900 0.018 0.000 1.009 132 G CA -0.265 44.846 45.100 0.018 0.000 0.703 132 G HN 0.969 nan 8.290 nan 0.000 0.479 133 G N -0.436 108.368 108.800 0.008 0.000 2.543 133 G HA2 0.571 4.530 3.960 -0.001 0.000 0.267 133 G HA3 0.571 4.530 3.960 -0.001 0.000 0.267 133 G C 1.169 176.072 174.900 0.005 0.000 1.406 133 G CA 0.398 45.499 45.100 0.003 0.000 1.048 133 G HN 1.107 nan 8.290 nan 0.000 0.548 134 G N -1.810 106.991 108.800 0.002 0.000 2.576 134 G HA2 0.108 4.067 3.960 -0.001 0.000 0.210 134 G HA3 0.108 4.067 3.960 -0.001 0.000 0.210 134 G C 1.572 176.473 174.900 0.002 0.000 1.143 134 G CA 1.460 46.562 45.100 0.004 0.000 0.819 134 G HN 0.548 nan 8.290 nan 0.000 0.534 135 T N 1.080 115.632 114.554 -0.002 0.000 2.735 135 T HA 0.053 4.403 4.350 -0.001 0.000 0.256 135 T C 2.507 177.207 174.700 -0.001 0.000 1.042 135 T CA 1.305 63.403 62.100 -0.002 0.000 1.147 135 T CB -0.709 68.155 68.868 -0.006 0.000 0.865 135 T HN 0.267 nan 8.240 nan 0.000 0.421 136 G N 1.638 110.437 108.800 -0.002 0.000 2.480 136 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 136 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 136 G C 1.736 176.640 174.900 0.007 0.000 1.200 136 G CA 1.670 46.771 45.100 0.002 0.000 0.782 136 G HN 0.470 nan 8.290 nan 0.000 0.554 137 T N 0.886 115.445 114.554 0.008 0.000 2.699 137 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 137 T C 2.422 177.133 174.700 0.017 0.000 1.036 137 T CA 1.706 63.815 62.100 0.014 0.000 1.147 137 T CB -0.576 68.300 68.868 0.014 0.000 0.862 137 T HN 0.389 nan 8.240 nan 0.000 0.446 138 G N 1.078 109.885 108.800 0.012 0.000 2.396 138 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.214 138 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.214 138 G C 1.929 176.831 174.900 0.003 0.000 1.166 138 G CA 1.049 46.155 45.100 0.010 0.000 0.793 138 G HN 0.624 nan 8.290 nan 0.000 0.533 139 S N 1.139 116.839 115.700 -0.000 0.000 2.414 139 S HA 0.264 4.734 4.470 -0.001 0.000 0.227 139 S C 2.616 177.211 174.600 -0.009 0.000 1.022 139 S CA 1.262 59.458 58.200 -0.007 0.000 0.958 139 S CB -0.368 62.828 63.200 -0.005 0.000 0.797 139 S HN 0.531 nan 8.310 nan 0.000 0.493 140 A N 3.405 126.227 122.820 0.003 0.000 1.884 140 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 140 A C 0.167 177.753 177.584 0.003 0.000 1.197 140 A CA 1.944 53.987 52.037 0.010 0.000 0.637 140 A CB -1.992 17.021 19.000 0.022 0.000 0.827 140 A HN 0.546 nan 8.150 nan 0.000 0.450 141 P HA -0.065 nan 4.420 nan 0.000 0.218 141 P C 1.499 178.711 177.300 -0.147 0.000 1.149 141 P CA 1.102 64.198 63.100 -0.006 0.000 0.817 141 P CB -0.048 31.683 31.700 0.052 0.000 0.785 142 V N -0.791 119.058 119.914 -0.108 0.000 2.379 142 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 142 V C 2.386 178.417 176.094 -0.105 0.000 1.044 142 V CA 1.497 63.717 62.300 -0.133 0.000 1.036 142 V CB -1.042 30.736 31.823 -0.075 0.000 0.664 142 V HN -0.036 nan 8.190 nan 0.000 0.453 143 V N 0.451 120.330 119.914 -0.058 0.000 2.427 143 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 143 V C 2.711 178.784 176.094 -0.035 0.000 1.051 143 V CA 1.901 64.181 62.300 -0.033 0.000 1.048 143 V CB -1.052 30.767 31.823 -0.008 0.000 0.666 143 V HN 0.545 nan 8.190 nan 0.000 0.456 144 A N -0.214 122.584 122.820 -0.037 0.000 1.877 144 A HA -0.291 4.029 4.320 -0.001 0.000 0.216 144 A C 2.306 179.875 177.584 -0.025 0.000 1.186 144 A CA 2.086 54.119 52.037 -0.007 0.000 0.620 144 A CB -0.554 18.473 19.000 0.046 0.000 0.822 144 A HN 0.628 nan 8.150 nan 0.000 0.443 145 E N -0.109 119.994 120.200 -0.162 0.000 2.058 145 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 145 E C 1.927 178.490 176.600 -0.062 0.000 0.997 145 E CA 1.535 57.829 56.400 -0.177 0.000 0.801 145 E CB -0.274 29.142 29.700 -0.473 0.000 0.746 145 E HN 0.654 nan 8.360 nan 0.000 0.450 146 I N 0.739 121.267 120.570 -0.070 0.000 2.208 146 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 146 I C 2.769 178.880 176.117 -0.010 0.000 1.097 146 I CA 1.114 62.395 61.300 -0.033 0.000 1.363 146 I CB -0.398 37.583 38.000 -0.031 0.000 1.051 146 I HN 0.166 nan 8.210 nan 0.000 0.413 147 S N 0.755 116.451 115.700 -0.007 0.000 2.370 147 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 147 S C 2.045 176.653 174.600 0.014 0.000 1.033 147 S CA 1.521 59.725 58.200 0.007 0.000 1.011 147 S CB -0.078 63.127 63.200 0.007 0.000 0.852 147 S HN 0.357 nan 8.310 nan 0.000 0.457 148 K N 0.503 120.915 120.400 0.020 0.000 2.062 148 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 148 K C 2.310 178.924 176.600 0.024 0.000 1.051 148 K CA 0.999 57.302 56.287 0.028 0.000 0.941 148 K CB -0.158 32.372 32.500 0.050 0.000 0.719 148 K HN 0.319 nan 8.250 nan 0.000 0.440 149 K N 1.133 121.545 120.400 0.021 0.000 2.152 149 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 149 K C 1.949 178.557 176.600 0.013 0.000 1.048 149 K CA 1.334 57.631 56.287 0.016 0.000 0.933 149 K CB -0.228 32.278 32.500 0.009 0.000 0.721 149 K HN 0.342 nan 8.250 nan 0.000 0.447 150 I N -3.023 117.554 120.570 0.013 0.000 3.735 150 I HA 0.235 4.405 4.170 -0.001 0.000 0.310 150 I C 0.648 176.776 176.117 0.019 0.000 1.270 150 I CA 0.287 61.595 61.300 0.014 0.000 1.207 150 I CB -0.062 37.946 38.000 0.013 0.000 1.013 150 I HN 0.137 nan 8.210 nan 0.000 0.452 151 G N 1.566 110.378 108.800 0.021 0.000 2.176 151 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.252 151 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.252 151 G C 0.214 175.134 174.900 0.034 0.000 1.024 151 G CA 0.078 45.193 45.100 0.025 0.000 0.755 151 G HN 0.964 nan 8.290 nan 0.000 0.507 152 A N -0.511 122.328 122.820 0.033 0.000 2.306 152 A HA 0.802 5.122 4.320 -0.001 0.000 0.314 152 A C 0.384 177.984 177.584 0.026 0.000 1.164 152 A CA -0.469 51.595 52.037 0.045 0.000 0.822 152 A CB 1.107 20.134 19.000 0.045 0.000 1.130 152 A HN 1.546 nan 8.150 nan 0.000 0.496 153 L N 2.235 123.480 121.223 0.036 0.000 2.562 153 L HA 0.239 4.579 4.340 -0.001 0.000 0.271 153 L C 0.136 176.971 176.870 -0.058 0.000 1.167 153 L CA 1.146 55.977 54.840 -0.015 0.000 0.917 153 L CB 0.086 42.136 42.059 -0.016 0.000 1.187 153 L HN 0.614 nan 8.230 nan 0.000 0.482 154 T N 5.380 119.893 114.554 -0.067 0.000 2.753 154 T HA 0.536 4.886 4.350 -0.001 0.000 0.297 154 T C -0.403 174.215 174.700 -0.137 0.000 0.981 154 T CA -0.381 61.668 62.100 -0.086 0.000 0.956 154 T CB 0.796 69.649 68.868 -0.025 0.000 0.936 154 T HN 0.359 nan 8.240 nan 0.000 0.463 155 V N 2.552 122.314 119.914 -0.252 0.000 2.604 155 V HA 0.852 4.971 4.120 -0.001 0.000 0.305 155 V C -0.079 175.911 176.094 -0.172 0.000 1.043 155 V CA -1.016 61.113 62.300 -0.286 0.000 0.888 155 V CB 1.749 33.213 31.823 -0.598 0.000 0.995 155 V HN 1.010 nan 8.190 nan 0.000 0.429 156 A N 3.874 126.661 122.820 -0.055 0.000 2.365 156 A HA 0.911 5.230 4.320 -0.001 0.000 0.318 156 A C -1.043 176.575 177.584 0.057 0.000 1.091 156 A CA -0.606 51.443 52.037 0.021 0.000 0.763 156 A CB 1.903 20.921 19.000 0.030 0.000 1.248 156 A HN 0.738 nan 8.150 nan 0.000 0.442 157 V N 3.220 123.189 119.914 0.092 0.000 2.419 157 V HA 0.533 4.653 4.120 -0.001 0.000 0.287 157 V C -0.218 175.911 176.094 0.058 0.000 1.017 157 V CA -0.387 61.966 62.300 0.089 0.000 0.844 157 V CB 0.891 32.795 31.823 0.135 0.000 1.011 157 V HN 1.121 nan 8.190 nan 0.000 0.429 158 V N 1.895 121.828 119.914 0.033 0.000 3.074 158 V HA 0.979 5.098 4.120 -0.001 0.000 0.314 158 V C -0.054 176.033 176.094 -0.012 0.000 1.117 158 V CA -0.515 61.792 62.300 0.013 0.000 1.014 158 V CB 2.269 34.099 31.823 0.011 0.000 1.057 158 V HN 0.801 nan 8.190 nan 0.000 0.438 159 T N 0.783 115.322 114.554 -0.026 0.000 2.918 159 T HA 0.795 5.144 4.350 -0.001 0.000 0.286 159 T C -0.868 173.788 174.700 -0.073 0.000 1.026 159 T CA -0.667 61.396 62.100 -0.061 0.000 1.031 159 T CB 1.613 70.439 68.868 -0.069 0.000 1.046 159 T HN 0.645 nan 8.240 nan 0.000 0.479 160 L N 3.261 124.418 121.223 -0.110 0.000 2.334 160 L HA 0.608 4.948 4.340 -0.001 0.000 0.275 160 L C -1.985 174.804 176.870 -0.136 0.000 1.036 160 L CA -2.364 52.413 54.840 -0.104 0.000 0.807 160 L CB 1.193 43.184 42.059 -0.115 0.000 1.231 160 L HN 0.583 nan 8.230 nan 0.000 0.438 161 P HA 0.091 nan 4.420 nan 0.000 0.272 161 P C -0.587 176.687 177.300 -0.044 0.000 1.240 161 P CA -0.240 62.849 63.100 -0.019 0.000 0.791 161 P CB 0.421 32.174 31.700 0.088 0.000 0.978 162 F N -0.490 119.517 119.950 0.096 0.000 2.450 162 F HA -0.011 4.516 4.527 -0.001 0.000 0.339 162 F C 2.136 177.989 175.800 0.088 0.000 1.146 162 F CA -0.094 57.958 58.000 0.087 0.000 1.267 162 F CB -0.173 38.871 39.000 0.073 0.000 1.178 162 F HN 0.026 nan 8.300 nan 0.000 0.585 163 V N 3.000 123.087 119.914 0.288 0.000 2.392 163 V HA -0.352 3.768 4.120 -0.001 0.000 0.249 163 V C 2.238 178.416 176.094 0.140 0.000 1.059 163 V CA 2.241 64.637 62.300 0.160 0.000 1.051 163 V CB -0.862 31.026 31.823 0.110 0.000 0.658 163 V HN 0.863 nan 8.190 nan 0.000 0.455 164 M N -0.524 119.170 119.600 0.157 0.000 2.623 164 M HA -0.126 4.354 4.480 -0.001 0.000 0.258 164 M C 1.451 177.820 176.300 0.115 0.000 1.067 164 M CA 1.751 57.105 55.300 0.090 0.000 1.068 164 M CB -0.697 31.923 32.600 0.033 0.000 1.409 164 M HN 0.318 nan 8.290 nan 0.000 0.504 165 E N 1.475 121.778 120.200 0.173 0.000 2.478 165 E HA 0.293 4.643 4.350 -0.001 0.000 0.194 165 E C 0.630 177.297 176.600 0.111 0.000 1.045 165 E CA 0.233 56.735 56.400 0.169 0.000 0.868 165 E CB 0.208 30.049 29.700 0.235 0.000 0.885 165 E HN 0.735 nan 8.360 nan 0.000 0.505 166 G N 1.555 110.408 108.800 0.089 0.000 2.712 166 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.686 166 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.686 166 G C 0.081 175.013 174.900 0.055 0.000 1.181 166 G CA -0.416 44.721 45.100 0.062 0.000 0.762 166 G HN 0.020 nan 8.290 nan 0.000 0.641 167 K N 0.288 120.712 120.400 0.041 0.000 2.103 167 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 167 K C 2.674 179.293 176.600 0.032 0.000 1.048 167 K CA 1.694 58.001 56.287 0.033 0.000 0.930 167 K CB -0.191 32.324 32.500 0.026 0.000 0.716 167 K HN 0.408 nan 8.250 nan 0.000 0.444 168 V N 1.098 121.031 119.914 0.032 0.000 2.332 168 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 168 V C 2.321 178.434 176.094 0.032 0.000 1.055 168 V CA 1.759 64.076 62.300 0.029 0.000 1.038 168 V CB -0.476 31.363 31.823 0.028 0.000 0.651 168 V HN 0.250 nan 8.190 nan 0.000 0.450 169 R N -0.805 119.719 120.500 0.041 0.000 2.092 169 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 169 R C 2.186 178.506 176.300 0.034 0.000 1.119 169 R CA 1.750 57.876 56.100 0.044 0.000 0.970 169 R CB -0.390 29.951 30.300 0.067 0.000 0.864 169 R HN 0.456 nan 8.270 nan 0.000 0.440 170 M N 0.549 120.169 119.600 0.033 0.000 2.254 170 M HA -0.078 4.401 4.480 -0.001 0.000 0.265 170 M C 1.829 178.133 176.300 0.007 0.000 1.066 170 M CA 1.667 56.976 55.300 0.015 0.000 1.123 170 M CB -0.027 32.584 32.600 0.018 0.000 1.388 170 M HN -0.050 nan 8.290 nan 0.000 0.425 171 K N -0.301 120.109 120.400 0.016 0.000 2.001 171 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 171 K C 1.661 178.273 176.600 0.019 0.000 1.048 171 K CA 2.055 58.353 56.287 0.018 0.000 0.932 171 K CB -0.259 32.255 32.500 0.022 0.000 0.715 171 K HN 0.533 nan 8.250 nan 0.000 0.437 172 N N 0.153 118.865 118.700 0.020 0.000 2.149 172 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 172 N C 1.784 177.304 175.510 0.017 0.000 1.019 172 N CA 0.906 53.968 53.050 0.021 0.000 0.857 172 N CB -0.149 38.351 38.487 0.020 0.000 0.997 172 N HN 0.275 nan 8.380 nan 0.000 0.426 173 A N 1.514 124.339 122.820 0.008 0.000 1.845 173 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 173 A C 2.151 179.726 177.584 -0.015 0.000 1.195 173 A CA 1.298 53.331 52.037 -0.005 0.000 0.616 173 A CB -0.389 18.601 19.000 -0.017 0.000 0.832 173 A HN 0.119 nan 8.150 nan 0.000 0.443 174 M N -0.731 118.853 119.600 -0.026 0.000 2.149 174 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 174 M C 1.973 178.298 176.300 0.042 0.000 1.064 174 M CA 1.953 57.230 55.300 -0.039 0.000 1.102 174 M CB -1.314 31.263 32.600 -0.040 0.000 1.369 174 M HN 0.621 nan 8.290 nan 0.000 0.408 175 E N 0.254 120.482 120.200 0.047 0.000 2.051 175 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 175 E C 2.046 178.690 176.600 0.074 0.000 0.991 175 E CA 1.902 58.342 56.400 0.067 0.000 0.799 175 E CB -0.715 29.013 29.700 0.048 0.000 0.748 175 E HN 0.456 nan 8.360 nan 0.000 0.449 176 G N 0.337 109.169 108.800 0.053 0.000 2.422 176 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 176 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 176 G C 1.495 176.441 174.900 0.076 0.000 1.140 176 G CA 0.800 45.934 45.100 0.056 0.000 0.775 176 G HN 0.339 nan 8.290 nan 0.000 0.545 177 L N 0.498 121.764 121.223 0.072 0.000 2.141 177 L HA 0.084 4.424 4.340 -0.001 0.000 0.209 177 L C 2.559 179.580 176.870 0.251 0.000 1.094 177 L CA 2.025 56.927 54.840 0.103 0.000 0.763 177 L CB -0.238 41.800 42.059 -0.036 0.000 0.908 177 L HN 0.298 nan 8.230 nan 0.000 0.437 178 E N -0.364 119.989 120.200 0.255 0.000 2.072 178 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 178 E C 2.357 179.026 176.600 0.116 0.000 0.982 178 E CA 1.314 57.850 56.400 0.227 0.000 0.803 178 E CB -0.083 29.725 29.700 0.180 0.000 0.755 178 E HN 0.356 nan 8.360 nan 0.000 0.453 179 R N -0.400 120.165 120.500 0.109 0.000 2.075 179 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 179 R C 2.327 178.714 176.300 0.146 0.000 1.126 179 R CA 1.186 57.352 56.100 0.110 0.000 0.963 179 R CB -0.471 29.896 30.300 0.112 0.000 0.858 179 R HN 0.219 nan 8.270 nan 0.000 0.435 180 L N 1.766 123.071 121.223 0.137 0.000 2.042 180 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 180 L C 2.080 179.016 176.870 0.109 0.000 1.076 180 L CA 1.818 56.740 54.840 0.138 0.000 0.749 180 L CB -0.425 41.696 42.059 0.103 0.000 0.893 180 L HN -0.001 nan 8.230 nan 0.000 0.432 181 K N -1.284 119.171 120.400 0.092 0.000 2.360 181 K HA -0.181 4.139 4.320 -0.001 0.000 0.201 181 K C 1.851 178.427 176.600 -0.041 0.000 1.046 181 K CA 0.980 57.293 56.287 0.043 0.000 0.945 181 K CB 0.120 32.647 32.500 0.045 0.000 0.750 181 K HN 0.448 nan 8.250 nan 0.000 0.464 182 Q N -0.565 119.176 119.800 -0.098 0.000 2.172 182 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 182 Q C 0.979 176.721 176.000 -0.429 0.000 0.964 182 Q CA 1.186 56.811 55.803 -0.297 0.000 0.855 182 Q CB 0.119 28.593 28.738 -0.440 0.000 0.918 182 Q HN 0.558 nan 8.270 nan 0.000 0.444 183 H N 0.096 119.166 119.070 -0.000 0.000 2.592 183 H HA 0.219 4.775 4.556 -0.001 0.000 0.279 183 H C 0.310 175.632 175.328 -0.010 0.000 1.089 183 H CA 0.343 56.388 56.048 -0.004 0.000 1.150 183 H CB 0.673 30.435 29.762 -0.000 0.000 1.575 183 H HN 0.145 nan 8.280 nan 0.000 0.547 184 T N -1.986 112.604 114.554 0.059 0.000 2.940 184 T HA 0.226 4.576 4.350 -0.001 0.000 0.288 184 T C 0.615 175.311 174.700 -0.007 0.000 1.033 184 T CA -0.813 61.302 62.100 0.026 0.000 1.033 184 T CB 2.606 71.489 68.868 0.024 0.000 1.079 184 T HN -0.116 nan 8.240 nan 0.000 0.496 185 D N 0.625 121.009 120.400 -0.027 0.000 2.277 185 D HA 0.141 4.781 4.640 -0.001 0.000 0.209 185 D C 0.143 176.420 176.300 -0.038 0.000 0.970 185 D CA 0.881 54.858 54.000 -0.038 0.000 0.874 185 D CB 0.428 41.197 40.800 -0.052 0.000 0.982 185 D HN 0.609 nan 8.370 nan 0.000 0.504 186 T N 0.866 115.395 114.554 -0.043 0.000 3.071 186 T HA 0.376 4.726 4.350 -0.001 0.000 0.311 186 T C -1.275 173.415 174.700 -0.016 0.000 1.042 186 T CA -0.577 61.506 62.100 -0.028 0.000 1.028 186 T CB 2.306 71.150 68.868 -0.040 0.000 1.068 186 T HN -0.142 nan 8.240 nan 0.000 0.451 187 L N 5.003 126.235 121.223 0.016 0.000 2.366 187 L HA 0.629 4.969 4.340 -0.001 0.000 0.266 187 L C -0.926 175.970 176.870 0.043 0.000 1.010 187 L CA -0.574 54.287 54.840 0.035 0.000 0.879 187 L CB 0.772 42.868 42.059 0.063 0.000 1.228 187 L HN 0.456 nan 8.230 nan 0.000 0.439 188 V N 5.667 125.605 119.914 0.040 0.000 2.455 188 V HA 0.384 4.504 4.120 -0.001 0.000 0.273 188 V C 0.101 176.214 176.094 0.031 0.000 1.045 188 V CA -0.434 61.892 62.300 0.044 0.000 0.976 188 V CB 1.179 33.038 31.823 0.061 0.000 0.993 188 V HN 0.482 nan 8.190 nan 0.000 0.475 189 V N 6.803 126.726 119.914 0.015 0.000 2.448 189 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 189 V C -0.187 175.892 176.094 -0.026 0.000 1.025 189 V CA -0.434 61.857 62.300 -0.015 0.000 0.859 189 V CB 1.765 33.562 31.823 -0.044 0.000 0.988 189 V HN 0.689 nan 8.190 nan 0.000 0.431 190 I N 6.909 127.455 120.570 -0.040 0.000 2.382 190 I HA 0.381 4.550 4.170 -0.001 0.000 0.285 190 I C -2.547 173.513 176.117 -0.094 0.000 1.007 190 I CA -1.970 59.298 61.300 -0.054 0.000 1.142 190 I CB 2.357 40.330 38.000 -0.045 0.000 1.289 190 I HN 0.435 nan 8.210 nan 0.000 0.453 191 P HA 0.264 nan 4.420 nan 0.000 0.280 191 P C 0.051 177.237 177.300 -0.191 0.000 1.386 191 P CA -0.212 62.811 63.100 -0.128 0.000 0.899 191 P CB 0.383 32.033 31.700 -0.085 0.000 1.098 192 N N 2.026 120.522 118.700 -0.341 0.000 2.137 192 N HA -0.266 4.474 4.740 -0.001 0.000 0.190 192 N C 1.567 176.774 175.510 -0.505 0.000 1.017 192 N CA 0.860 53.520 53.050 -0.650 0.000 0.859 192 N CB -0.059 37.624 38.487 -1.340 0.000 1.002 192 N HN 0.425 nan 8.380 nan 0.000 0.428 193 E N 1.615 121.674 120.200 -0.235 0.000 2.130 193 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 193 E C 1.251 177.944 176.600 0.154 0.000 0.998 193 E CA 1.335 57.816 56.400 0.134 0.000 0.806 193 E CB 0.083 29.858 29.700 0.125 0.000 0.738 193 E HN 0.144 nan 8.360 nan 0.000 0.459 194 K N -0.132 120.285 120.400 0.028 0.000 2.362 194 K HA -0.073 4.247 4.320 -0.001 0.000 0.200 194 K C 1.743 178.359 176.600 0.027 0.000 1.046 194 K CA 0.276 56.587 56.287 0.039 0.000 0.952 194 K CB -0.241 32.259 32.500 -0.000 0.000 0.753 194 K HN 0.203 nan 8.250 nan 0.000 0.466 195 L N -0.001 121.199 121.223 -0.038 0.000 2.187 195 L HA -0.091 4.248 4.340 -0.001 0.000 0.213 195 L C 1.838 178.652 176.870 -0.093 0.000 1.100 195 L CA 1.384 56.168 54.840 -0.093 0.000 0.765 195 L CB -0.892 41.078 42.059 -0.148 0.000 0.904 195 L HN 0.020 nan 8.230 nan 0.000 0.437 196 F N -0.177 119.827 119.950 0.090 0.000 2.365 196 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 196 F C 2.366 178.180 175.800 0.025 0.000 1.090 196 F CA 0.720 58.749 58.000 0.047 0.000 1.408 196 F CB -0.382 38.645 39.000 0.044 0.000 1.060 196 F HN 0.242 nan 8.300 nan 0.000 0.534 197 E N -0.208 120.098 120.200 0.176 0.000 2.299 197 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 197 E C 2.265 178.905 176.600 0.066 0.000 0.998 197 E CA 0.537 57.000 56.400 0.105 0.000 0.851 197 E CB 0.010 29.756 29.700 0.076 0.000 0.795 197 E HN 0.404 nan 8.360 nan 0.000 0.492 198 I N 0.209 120.808 120.570 0.048 0.000 2.333 198 I HA -0.076 4.094 4.170 -0.001 0.000 0.246 198 I C 1.049 177.182 176.117 0.028 0.000 1.106 198 I CA 0.597 61.912 61.300 0.024 0.000 1.411 198 I CB 0.644 38.646 38.000 0.003 0.000 1.082 198 I HN -0.094 nan 8.210 nan 0.000 0.420 199 V N 2.162 122.098 119.914 0.037 0.000 2.380 199 V HA 0.277 4.397 4.120 -0.001 0.000 0.268 199 V C -1.962 174.191 176.094 0.099 0.000 1.008 199 V CA -1.629 60.696 62.300 0.043 0.000 0.823 199 V CB 1.081 32.911 31.823 0.012 0.000 1.053 199 V HN -0.054 nan 8.190 nan 0.000 0.446 200 P HA -0.151 nan 4.420 nan 0.000 0.215 200 P C 0.677 178.041 177.300 0.106 0.000 1.163 200 P CA 1.752 64.920 63.100 0.113 0.000 0.894 200 P CB -0.028 31.708 31.700 0.060 0.000 0.791 201 N N -0.877 117.863 118.700 0.067 0.000 2.623 201 N HA 0.051 4.791 4.740 -0.001 0.000 0.263 201 N C 0.069 175.615 175.510 0.060 0.000 1.218 201 N CA -0.060 53.019 53.050 0.048 0.000 0.949 201 N CB -1.195 37.307 38.487 0.025 0.000 1.270 201 N HN 0.185 nan 8.380 nan 0.000 0.507 202 M N 0.612 120.280 119.600 0.113 0.000 2.162 202 M HA 0.355 4.835 4.480 -0.001 0.000 0.356 202 M C -2.457 173.899 176.300 0.093 0.000 1.303 202 M CA -1.670 53.684 55.300 0.090 0.000 1.116 202 M CB 0.711 33.353 32.600 0.070 0.000 1.632 202 M HN -0.014 nan 8.290 nan 0.000 0.469 203 P HA 0.013 nan 4.420 nan 0.000 0.271 203 P C 0.594 177.892 177.300 -0.003 0.000 1.216 203 P CA -0.542 62.566 63.100 0.013 0.000 0.771 203 P CB 0.577 32.277 31.700 -0.000 0.000 0.864 204 L N 3.490 124.707 121.223 -0.011 0.000 2.021 204 L HA -0.221 4.119 4.340 -0.001 0.000 0.215 204 L C 2.003 178.819 176.870 -0.090 0.000 1.074 204 L CA 2.291 57.096 54.840 -0.059 0.000 0.760 204 L CB -1.309 40.714 42.059 -0.060 0.000 0.889 204 L HN 0.552 nan 8.230 nan 0.000 0.433 205 K N -1.080 119.297 120.400 -0.039 0.000 2.520 205 K HA -0.166 4.153 4.320 -0.001 0.000 0.197 205 K C 1.300 177.894 176.600 -0.010 0.000 1.043 205 K CA 1.047 57.327 56.287 -0.011 0.000 0.944 205 K CB -0.131 32.372 32.500 0.004 0.000 0.770 205 K HN 0.159 nan 8.250 nan 0.000 0.480 206 L N -0.271 120.923 121.223 -0.048 0.000 2.858 206 L HA 0.358 4.698 4.340 -0.001 0.000 0.251 206 L C 1.909 178.716 176.870 -0.105 0.000 1.149 206 L CA 0.364 55.179 54.840 -0.042 0.000 0.955 206 L CB 0.417 42.459 42.059 -0.029 0.000 1.289 206 L HN 0.237 nan 8.230 nan 0.000 0.542 207 A N -0.125 122.538 122.820 -0.261 0.000 1.873 207 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 207 A C 1.960 179.398 177.584 -0.243 0.000 1.193 207 A CA 2.040 53.779 52.037 -0.497 0.000 0.629 207 A CB -0.836 17.479 19.000 -1.141 0.000 0.826 207 A HN 0.296 nan 8.150 nan 0.000 0.447 208 F N -0.032 119.933 119.950 0.025 0.000 2.365 208 F HA -0.028 4.498 4.527 -0.000 0.000 0.300 208 F C 2.240 178.075 175.800 0.058 0.000 1.090 208 F CA 1.166 59.234 58.000 0.115 0.000 1.408 208 F CB -0.113 38.944 39.000 0.096 0.000 1.060 208 F HN 0.070 nan 8.300 nan 0.000 0.534 209 K N 0.074 120.574 120.400 0.166 0.000 2.155 209 K HA -0.003 4.317 4.320 -0.001 0.000 0.203 209 K C 2.214 178.852 176.600 0.064 0.000 1.052 209 K CA 0.718 57.064 56.287 0.098 0.000 0.948 209 K CB -0.632 31.902 32.500 0.057 0.000 0.728 209 K HN 0.178 nan 8.250 nan 0.000 0.448 210 V N 1.187 121.126 119.914 0.041 0.000 2.407 210 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 210 V C 2.415 178.530 176.094 0.036 0.000 1.041 210 V CA 1.703 64.011 62.300 0.013 0.000 1.040 210 V CB -0.667 31.134 31.823 -0.036 0.000 0.671 210 V HN 0.213 nan 8.190 nan 0.000 0.455 211 A N 0.043 122.915 122.820 0.087 0.000 1.908 211 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 211 A C 1.964 179.592 177.584 0.072 0.000 1.181 211 A CA 2.095 54.181 52.037 0.082 0.000 0.627 211 A CB -0.669 18.433 19.000 0.171 0.000 0.818 211 A HN 0.524 nan 8.150 nan 0.000 0.445 212 D N -0.593 119.866 120.400 0.099 0.000 2.123 212 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 212 D C 1.906 178.227 176.300 0.035 0.000 0.992 212 D CA 1.699 55.739 54.000 0.065 0.000 0.833 212 D CB -0.291 40.549 40.800 0.067 0.000 0.954 212 D HN 0.536 nan 8.370 nan 0.000 0.455 213 E N 0.198 120.415 120.200 0.029 0.000 2.077 213 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 213 E C 2.115 178.718 176.600 0.004 0.000 0.989 213 E CA 0.512 56.919 56.400 0.012 0.000 0.800 213 E CB -0.144 29.561 29.700 0.007 0.000 0.746 213 E HN 0.049 nan 8.360 nan 0.000 0.452 214 V N 0.498 120.414 119.914 0.004 0.000 2.307 214 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 214 V C 2.471 178.566 176.094 0.002 0.000 1.045 214 V CA 1.619 63.917 62.300 -0.003 0.000 1.024 214 V CB -0.512 31.302 31.823 -0.014 0.000 0.651 214 V HN 0.294 nan 8.190 nan 0.000 0.449 215 L N -0.637 120.591 121.223 0.007 0.000 1.990 215 L HA -0.240 4.100 4.340 -0.001 0.000 0.213 215 L C 2.375 179.251 176.870 0.010 0.000 1.072 215 L CA 1.961 56.809 54.840 0.012 0.000 0.755 215 L CB -0.391 41.679 42.059 0.018 0.000 0.889 215 L HN 0.273 nan 8.230 nan 0.000 0.432 216 I N -0.461 120.113 120.570 0.005 0.000 2.208 216 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 216 I C 2.235 178.346 176.117 -0.012 0.000 1.097 216 I CA 1.256 62.553 61.300 -0.005 0.000 1.363 216 I CB -0.454 37.543 38.000 -0.005 0.000 1.051 216 I HN 0.371 nan 8.210 nan 0.000 0.413 217 N N 0.745 119.439 118.700 -0.010 0.000 2.244 217 N HA -0.109 4.631 4.740 -0.001 0.000 0.183 217 N C 1.862 177.369 175.510 -0.006 0.000 1.016 217 N CA 1.451 54.490 53.050 -0.018 0.000 0.866 217 N CB 0.007 38.482 38.487 -0.020 0.000 0.980 217 N HN 0.364 nan 8.380 nan 0.000 0.430 218 A N 0.735 123.561 122.820 0.010 0.000 1.854 218 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 218 A C 2.519 180.129 177.584 0.043 0.000 1.192 218 A CA 0.986 53.044 52.037 0.035 0.000 0.611 218 A CB -0.744 18.280 19.000 0.040 0.000 0.832 218 A HN 0.058 nan 8.150 nan 0.000 0.442 219 V N 0.447 120.374 119.914 0.022 0.000 2.237 219 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 219 V C 2.560 178.593 176.094 -0.102 0.000 1.046 219 V CA 2.427 64.715 62.300 -0.021 0.000 1.007 219 V CB -0.739 31.070 31.823 -0.022 0.000 0.638 219 V HN 0.675 nan 8.190 nan 0.000 0.445 220 K N 0.248 120.606 120.400 -0.071 0.000 2.032 220 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 220 K C 2.172 178.757 176.600 -0.024 0.000 1.048 220 K CA 1.856 58.100 56.287 -0.071 0.000 0.927 220 K CB -0.761 31.712 32.500 -0.046 0.000 0.712 220 K HN 0.492 nan 8.250 nan 0.000 0.441 221 G N 1.336 110.139 108.800 0.006 0.000 2.440 221 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 221 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 221 G C 1.499 176.542 174.900 0.238 0.000 1.154 221 G CA 0.797 45.946 45.100 0.081 0.000 0.767 221 G HN 0.266 nan 8.290 nan 0.000 0.552 222 L N -0.140 121.155 121.223 0.119 0.000 2.072 222 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 222 L C 3.027 179.926 176.870 0.048 0.000 1.079 222 L CA 0.484 55.412 54.840 0.146 0.000 0.752 222 L CB -0.190 42.010 42.059 0.234 0.000 0.906 222 L HN 0.128 nan 8.230 nan 0.000 0.436 223 V N -0.107 119.694 119.914 -0.188 0.000 2.270 223 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 223 V C 2.284 178.327 176.094 -0.085 0.000 1.043 223 V CA 1.834 63.956 62.300 -0.298 0.000 1.014 223 V CB -0.469 31.070 31.823 -0.472 0.000 0.645 223 V HN 0.473 nan 8.190 nan 0.000 0.447 224 E N -0.007 120.183 120.200 -0.015 0.000 2.268 224 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 224 E C 2.082 178.685 176.600 0.005 0.000 0.995 224 E CA 1.027 57.452 56.400 0.042 0.000 0.836 224 E CB -0.225 29.546 29.700 0.119 0.000 0.763 224 E HN 0.479 nan 8.360 nan 0.000 0.491 225 L N 0.774 121.956 121.223 -0.068 0.000 2.131 225 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 225 L C 1.865 178.627 176.870 -0.179 0.000 1.092 225 L CA 1.562 56.147 54.840 -0.425 0.000 0.759 225 L CB -0.066 41.809 42.059 -0.307 0.000 0.903 225 L HN 0.037 nan 8.230 nan 0.000 0.435 226 I N -1.217 119.329 120.570 -0.040 0.000 2.867 226 I HA -0.075 4.095 4.170 -0.001 0.000 0.265 226 I C 1.932 178.045 176.117 -0.006 0.000 1.162 226 I CA 1.127 62.444 61.300 0.029 0.000 1.471 226 I CB -0.334 37.755 38.000 0.149 0.000 1.123 226 I HN 0.428 nan 8.210 nan 0.000 0.440 227 T N -2.436 112.101 114.554 -0.028 0.000 2.990 227 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 227 T C 0.785 175.464 174.700 -0.034 0.000 1.041 227 T CA -0.211 61.865 62.100 -0.040 0.000 1.010 227 T CB 0.135 68.975 68.868 -0.047 0.000 1.003 227 T HN -0.006 nan 8.240 nan 0.000 0.499 228 K N 1.867 122.250 120.400 -0.027 0.000 2.183 228 K HA 0.315 4.635 4.320 -0.001 0.000 0.274 228 K C -1.257 175.330 176.600 -0.020 0.000 1.009 228 K CA -0.598 55.683 56.287 -0.010 0.000 0.888 228 K CB 0.631 33.149 32.500 0.031 0.000 1.078 228 K HN 0.069 nan 8.250 nan 0.000 0.459 229 D N 2.025 122.416 120.400 -0.015 0.000 2.458 229 D HA 0.190 4.829 4.640 -0.001 0.000 0.243 229 D C 0.264 176.559 176.300 -0.009 0.000 1.146 229 D CA 0.667 54.656 54.000 -0.019 0.000 0.877 229 D CB 1.293 42.085 40.800 -0.014 0.000 1.176 229 D HN 0.642 nan 8.370 nan 0.000 0.461 230 G N 0.413 109.200 108.800 -0.022 0.000 3.086 230 G HA2 0.338 4.297 3.960 -0.001 0.000 0.282 230 G HA3 0.338 4.297 3.960 -0.001 0.000 0.282 230 G C 0.412 175.307 174.900 -0.009 0.000 1.343 230 G CA -0.784 44.313 45.100 -0.005 0.000 0.895 230 G HN 0.439 nan 8.290 nan 0.000 0.557 231 L N -0.423 120.807 121.223 0.012 0.000 2.465 231 L HA 0.383 4.722 4.340 -0.001 0.000 0.224 231 L C 0.720 177.581 176.870 -0.015 0.000 1.145 231 L CA 0.800 55.652 54.840 0.020 0.000 0.834 231 L CB -0.239 41.860 42.059 0.066 0.000 0.944 231 L HN 0.242 nan 8.230 nan 0.000 0.451 232 I N -1.135 119.384 120.570 -0.084 0.000 2.913 232 I HA 0.167 4.337 4.170 -0.001 0.000 0.302 232 I C -0.871 175.116 176.117 -0.216 0.000 1.246 232 I CA -0.634 60.558 61.300 -0.179 0.000 1.010 232 I CB 2.684 40.468 38.000 -0.362 0.000 1.259 232 I HN -0.043 nan 8.210 nan 0.000 0.434 233 N N 4.905 123.485 118.700 -0.200 0.000 2.488 233 N HA 0.304 5.044 4.740 -0.001 0.000 0.274 233 N C -1.415 173.960 175.510 -0.225 0.000 1.111 233 N CA -0.336 52.613 53.050 -0.169 0.000 0.974 233 N CB 1.590 40.011 38.487 -0.110 0.000 1.089 233 N HN 0.358 nan 8.380 nan 0.000 0.465 234 V N 3.354 123.158 119.914 -0.183 0.000 2.370 234 V HA 0.187 4.307 4.120 -0.001 0.000 0.283 234 V C -0.652 175.399 176.094 -0.072 0.000 1.023 234 V CA -0.611 61.585 62.300 -0.173 0.000 0.857 234 V CB 1.261 32.987 31.823 -0.161 0.000 0.985 234 V HN 0.769 nan 8.190 nan 0.000 0.443 235 D N 4.490 124.855 120.400 -0.060 0.000 2.308 235 D HA 0.153 4.793 4.640 -0.001 0.000 0.251 235 D C 0.592 176.927 176.300 0.058 0.000 1.127 235 D CA -0.171 53.830 54.000 0.002 0.000 0.876 235 D CB 1.049 41.835 40.800 -0.023 0.000 1.176 235 D HN 0.470 nan 8.370 nan 0.000 0.446 236 F N 4.068 123.998 119.950 -0.033 0.000 2.171 236 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 236 F C 1.973 177.767 175.800 -0.010 0.000 1.090 236 F CA 1.514 59.506 58.000 -0.014 0.000 1.293 236 F CB -0.363 38.636 39.000 -0.003 0.000 1.013 236 F HN 0.496 nan 8.300 nan 0.000 0.486 237 A N -0.012 122.746 122.820 -0.104 0.000 1.902 237 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 237 A C 2.051 179.519 177.584 -0.193 0.000 1.181 237 A CA 1.983 53.911 52.037 -0.181 0.000 0.623 237 A CB -0.968 17.996 19.000 -0.059 0.000 0.818 237 A HN 0.406 nan 8.150 nan 0.000 0.443 238 D N -0.199 120.128 120.400 -0.121 0.000 2.117 238 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 238 D C 2.069 178.298 176.300 -0.119 0.000 0.987 238 D CA 1.482 55.425 54.000 -0.095 0.000 0.829 238 D CB -0.416 40.348 40.800 -0.060 0.000 0.961 238 D HN 0.237 nan 8.370 nan 0.000 0.460 239 V N 1.231 121.054 119.914 -0.153 0.000 2.407 239 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 239 V C 2.357 178.315 176.094 -0.228 0.000 1.055 239 V CA 1.417 63.631 62.300 -0.143 0.000 1.049 239 V CB -0.347 31.430 31.823 -0.077 0.000 0.662 239 V HN 0.168 nan 8.190 nan 0.000 0.455 240 K N 0.358 120.521 120.400 -0.395 0.000 1.985 240 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 240 K C 2.419 178.907 176.600 -0.186 0.000 1.047 240 K CA 1.481 57.559 56.287 -0.347 0.000 0.932 240 K CB -0.567 31.689 32.500 -0.407 0.000 0.716 240 K HN 0.429 nan 8.250 nan 0.000 0.439 241 A N 1.066 123.794 122.820 -0.154 0.000 1.940 241 A HA -0.199 4.120 4.320 -0.001 0.000 0.221 241 A C 2.355 179.898 177.584 -0.069 0.000 1.190 241 A CA 2.050 54.031 52.037 -0.093 0.000 0.647 241 A CB -0.801 18.154 19.000 -0.074 0.000 0.821 241 A HN 0.133 nan 8.150 nan 0.000 0.457 242 V N -0.348 119.525 119.914 -0.067 0.000 2.446 242 V HA -0.169 3.951 4.120 -0.001 0.000 0.244 242 V C 2.510 178.579 176.094 -0.042 0.000 1.039 242 V CA 1.756 64.033 62.300 -0.039 0.000 1.045 242 V CB -0.495 31.317 31.823 -0.018 0.000 0.681 242 V HN 0.561 nan 8.190 nan 0.000 0.459 243 M N -0.372 119.191 119.600 -0.062 0.000 2.447 243 M HA -0.003 4.477 4.480 -0.001 0.000 0.264 243 M C 1.941 178.199 176.300 -0.069 0.000 1.095 243 M CA 0.747 56.010 55.300 -0.062 0.000 1.125 243 M CB -0.970 31.582 32.600 -0.080 0.000 1.389 243 M HN 0.340 nan 8.290 nan 0.000 0.459 244 N N 2.061 120.715 118.700 -0.077 0.000 2.192 244 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 244 N C 0.250 175.731 175.510 -0.048 0.000 1.013 244 N CA 1.065 54.075 53.050 -0.067 0.000 0.863 244 N CB 0.087 38.533 38.487 -0.069 0.000 0.990 244 N HN 0.437 nan 8.380 nan 0.000 0.430 245 N N -1.168 117.507 118.700 -0.042 0.000 2.598 245 N HA 0.134 4.874 4.740 -0.001 0.000 0.295 245 N C 0.677 176.172 175.510 -0.025 0.000 1.729 245 N CA -0.042 52.989 53.050 -0.032 0.000 0.877 245 N CB 0.738 39.207 38.487 -0.030 0.000 1.405 245 N HN 0.082 nan 8.380 nan 0.000 0.491 246 G N 0.252 109.037 108.800 -0.024 0.000 2.534 246 G HA2 0.145 4.105 3.960 -0.001 0.000 0.217 246 G HA3 0.145 4.105 3.960 -0.001 0.000 0.217 246 G C 1.162 176.061 174.900 -0.003 0.000 1.128 246 G CA 0.708 45.801 45.100 -0.011 0.000 0.784 246 G HN 0.515 nan 8.290 nan 0.000 0.542 247 G N -0.054 108.741 108.800 -0.008 0.000 2.591 247 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.298 247 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.298 247 G C 0.070 174.983 174.900 0.023 0.000 1.195 247 G CA 0.203 45.303 45.100 -0.001 0.000 0.989 247 G HN 0.739 nan 8.290 nan 0.000 0.551 248 L N 1.626 122.874 121.223 0.042 0.000 2.289 248 L HA 0.710 5.049 4.340 -0.001 0.000 0.285 248 L C 0.566 177.471 176.870 0.059 0.000 1.049 248 L CA 0.342 55.230 54.840 0.079 0.000 0.804 248 L CB 0.648 42.790 42.059 0.139 0.000 1.195 248 L HN 1.560 nan 8.230 nan 0.000 0.428 249 A N 6.168 129.020 122.820 0.054 0.000 2.469 249 A HA 0.874 5.194 4.320 -0.001 0.000 0.299 249 A C -0.980 176.627 177.584 0.039 0.000 1.098 249 A CA -0.696 51.367 52.037 0.043 0.000 0.737 249 A CB 2.066 21.090 19.000 0.040 0.000 1.312 249 A HN 0.798 nan 8.150 nan 0.000 0.414 250 M N 1.202 120.823 119.600 0.035 0.000 2.593 250 M HA 0.571 5.051 4.480 -0.001 0.000 0.290 250 M C -0.674 175.644 176.300 0.030 0.000 1.244 250 M CA -0.522 54.793 55.300 0.026 0.000 0.857 250 M CB 2.355 34.966 32.600 0.019 0.000 1.738 250 M HN 0.779 nan 8.290 nan 0.000 0.461 251 I N -1.517 119.067 120.570 0.024 0.000 2.910 251 I HA 1.060 5.229 4.170 -0.001 0.000 0.310 251 I C -0.471 175.658 176.117 0.020 0.000 1.043 251 I CA -0.734 60.584 61.300 0.029 0.000 1.053 251 I CB 2.266 40.285 38.000 0.033 0.000 1.242 251 I HN 0.659 nan 8.210 nan 0.000 0.452 252 G N 4.132 112.947 108.800 0.024 0.000 2.662 252 G HA2 0.718 4.677 3.960 -0.001 0.000 0.302 252 G HA3 0.718 4.677 3.960 -0.001 0.000 0.302 252 G C -1.324 173.586 174.900 0.017 0.000 1.389 252 G CA -0.647 44.463 45.100 0.017 0.000 0.998 252 G HN 0.619 nan 8.290 nan 0.000 0.502 253 I N 1.048 121.624 120.570 0.009 0.000 2.545 253 I HA 0.738 4.908 4.170 -0.001 0.000 0.292 253 I C 0.271 176.390 176.117 0.002 0.000 1.040 253 I CA -0.814 60.489 61.300 0.005 0.000 1.068 253 I CB 2.658 40.657 38.000 -0.001 0.000 1.251 253 I HN 0.692 nan 8.210 nan 0.000 0.424 254 G N 4.311 113.111 108.800 0.001 0.000 2.733 254 G HA2 0.697 4.656 3.960 -0.001 0.000 0.297 254 G HA3 0.697 4.656 3.960 -0.001 0.000 0.297 254 G C -1.822 173.076 174.900 -0.003 0.000 1.422 254 G CA -0.441 44.659 45.100 -0.000 0.000 0.942 254 G HN 0.706 nan 8.290 nan 0.000 0.510 255 E N -0.816 119.381 120.200 -0.004 0.000 2.392 255 E HA 0.754 5.104 4.350 -0.001 0.000 0.279 255 E C -1.315 175.284 176.600 -0.003 0.000 0.964 255 E CA -1.042 55.355 56.400 -0.005 0.000 0.777 255 E CB 2.199 31.893 29.700 -0.009 0.000 1.249 255 E HN 0.634 nan 8.360 nan 0.000 0.449 256 S N 0.186 115.884 115.700 -0.002 0.000 2.565 256 S HA 0.380 4.849 4.470 -0.001 0.000 0.269 256 S C -1.575 173.024 174.600 -0.001 0.000 1.153 256 S CA -0.037 58.162 58.200 -0.001 0.000 0.835 256 S CB 1.456 64.656 63.200 -0.001 0.000 1.122 256 S HN 0.773 nan 8.310 nan 0.000 0.462 257 D N 0.440 120.840 120.400 -0.000 0.000 2.527 257 D HA 0.306 4.946 4.640 -0.001 0.000 0.224 257 D C 0.373 176.674 176.300 0.001 0.000 1.217 257 D CA -0.081 53.920 54.000 0.001 0.000 0.819 257 D CB 0.215 41.015 40.800 0.000 0.000 1.061 257 D HN 0.276 nan 8.370 nan 0.000 0.515 258 S N 0.364 116.064 115.700 0.000 0.000 2.612 258 S HA -0.016 4.453 4.470 -0.001 0.000 0.253 258 S C 1.272 175.872 174.600 0.000 0.000 1.346 258 S CA -0.243 57.957 58.200 0.000 0.000 0.976 258 S CB 1.018 64.218 63.200 -0.000 0.000 0.949 258 S HN 0.308 nan 8.310 nan 0.000 0.584 259 E N 0.518 120.718 120.200 -0.000 0.000 2.049 259 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 259 E C 0.029 176.629 176.600 -0.001 0.000 1.007 259 E CA 1.325 57.725 56.400 -0.000 0.000 0.809 259 E CB 0.011 29.710 29.700 -0.001 0.000 0.749 259 E HN 0.191 nan 8.360 nan 0.000 0.450 260 K N 0.736 121.135 120.400 -0.002 0.000 2.997 260 K HA 0.075 4.394 4.320 -0.001 0.000 0.249 260 K C 0.788 177.386 176.600 -0.003 0.000 1.284 260 K CA -0.064 56.221 56.287 -0.003 0.000 1.245 260 K CB 0.193 32.690 32.500 -0.005 0.000 1.670 260 K HN 0.227 nan 8.250 nan 0.000 0.385 261 R N -0.244 120.256 120.500 -0.001 0.000 2.113 261 R HA -0.228 4.111 4.340 -0.001 0.000 0.244 261 R C 1.662 177.962 176.300 -0.001 0.000 1.142 261 R CA 1.933 58.033 56.100 -0.000 0.000 0.953 261 R CB -0.662 29.640 30.300 0.002 0.000 0.860 261 R HN 0.206 nan 8.270 nan 0.000 0.438 262 A N 1.131 123.951 122.820 -0.001 0.000 1.930 262 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 262 A C 2.162 179.740 177.584 -0.009 0.000 1.175 262 A CA 1.634 53.669 52.037 -0.003 0.000 0.627 262 A CB -0.353 18.644 19.000 -0.005 0.000 0.815 262 A HN 0.326 nan 8.150 nan 0.000 0.443 263 K N 0.256 120.650 120.400 -0.011 0.000 2.057 263 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 263 K C 1.913 178.508 176.600 -0.010 0.000 1.050 263 K CA 1.748 58.027 56.287 -0.014 0.000 0.935 263 K CB -0.164 32.328 32.500 -0.013 0.000 0.715 263 K HN 0.635 nan 8.250 nan 0.000 0.439 264 E N -0.351 119.845 120.200 -0.006 0.000 2.072 264 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 264 E C 2.027 178.625 176.600 -0.003 0.000 0.982 264 E CA 0.865 57.262 56.400 -0.004 0.000 0.803 264 E CB -0.183 29.516 29.700 -0.003 0.000 0.755 264 E HN 0.360 nan 8.360 nan 0.000 0.453 265 A N 1.603 124.422 122.820 -0.002 0.000 1.859 265 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 265 A C 2.495 180.079 177.584 0.000 0.000 1.198 265 A CA 1.811 53.848 52.037 -0.001 0.000 0.629 265 A CB -1.088 17.913 19.000 0.001 0.000 0.830 265 A HN 0.213 nan 8.150 nan 0.000 0.446 266 V N -0.341 119.571 119.914 -0.002 0.000 2.490 266 V HA -0.158 3.962 4.120 -0.001 0.000 0.250 266 V C 2.572 178.664 176.094 -0.003 0.000 1.061 266 V CA 2.807 65.105 62.300 -0.003 0.000 1.064 266 V CB -0.283 31.533 31.823 -0.012 0.000 0.670 266 V HN 0.648 nan 8.190 nan 0.000 0.461 267 S N -0.868 114.829 115.700 -0.005 0.000 2.368 267 S HA -0.219 4.251 4.470 -0.001 0.000 0.224 267 S C 2.021 176.621 174.600 -0.000 0.000 1.029 267 S CA 2.149 60.346 58.200 -0.004 0.000 0.988 267 S CB -0.373 62.824 63.200 -0.005 0.000 0.838 267 S HN 0.680 nan 8.310 nan 0.000 0.462 268 M N 0.827 120.428 119.600 0.001 0.000 2.086 268 M HA -0.037 4.443 4.480 -0.001 0.000 0.261 268 M C 2.174 178.476 176.300 0.004 0.000 1.067 268 M CA 1.640 56.942 55.300 0.002 0.000 1.116 268 M CB -0.463 32.138 32.600 0.002 0.000 1.348 268 M HN 0.466 nan 8.290 nan 0.000 0.407 269 A N 0.464 123.287 122.820 0.005 0.000 1.877 269 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 269 A C 1.985 179.575 177.584 0.009 0.000 1.186 269 A CA 1.508 53.550 52.037 0.009 0.000 0.620 269 A CB -1.067 17.940 19.000 0.013 0.000 0.822 269 A HN 0.582 nan 8.150 nan 0.000 0.443 270 L N -0.937 120.290 121.223 0.007 0.000 2.201 270 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 270 L C 1.626 178.500 176.870 0.006 0.000 1.105 270 L CA 1.294 56.138 54.840 0.006 0.000 0.775 270 L CB -0.373 41.687 42.059 0.002 0.000 0.913 270 L HN 0.387 nan 8.230 nan 0.000 0.440 271 N N -1.275 117.428 118.700 0.006 0.000 2.280 271 N HA -0.014 4.725 4.740 -0.001 0.000 0.192 271 N C 0.473 175.987 175.510 0.008 0.000 1.109 271 N CA -0.044 53.010 53.050 0.006 0.000 0.855 271 N CB 0.329 38.819 38.487 0.005 0.000 0.974 271 N HN 0.001 nan 8.380 nan 0.000 0.482 272 S N 1.633 117.338 115.700 0.008 0.000 2.558 272 S HA 0.018 4.488 4.470 -0.001 0.000 0.293 272 S C -1.291 173.314 174.600 0.008 0.000 1.292 272 S CA -1.068 57.137 58.200 0.007 0.000 1.063 272 S CB 0.625 63.829 63.200 0.006 0.000 0.831 272 S HN 0.161 nan 8.310 nan 0.000 0.499 273 P HA -0.031 nan 4.420 nan 0.000 0.226 273 P C 1.248 178.551 177.300 0.004 0.000 1.153 273 P CA 0.294 63.400 63.100 0.011 0.000 0.777 273 P CB 0.092 31.803 31.700 0.019 0.000 0.794 274 L N -0.695 120.528 121.223 -0.001 0.000 2.275 274 L HA 0.004 4.344 4.340 -0.001 0.000 0.215 274 L C 1.823 178.691 176.870 -0.003 0.000 1.119 274 L CA 1.196 56.030 54.840 -0.009 0.000 0.790 274 L CB -1.221 40.831 42.059 -0.011 0.000 0.919 274 L HN 0.025 nan 8.230 nan 0.000 0.443 275 L N 0.290 121.515 121.223 0.004 0.000 2.865 275 L HA 0.164 4.504 4.340 -0.001 0.000 0.233 275 L C -0.272 176.604 176.870 0.009 0.000 1.320 275 L CA -0.278 54.567 54.840 0.009 0.000 1.225 275 L CB -0.163 41.903 42.059 0.012 0.000 1.542 275 L HN 0.050 nan 8.230 nan 0.000 0.432 276 D N 1.684 122.088 120.400 0.006 0.000 2.508 276 D HA 0.325 4.965 4.640 -0.001 0.000 0.224 276 D C -0.661 175.646 176.300 0.012 0.000 1.171 276 D CA 0.306 54.310 54.000 0.008 0.000 1.006 276 D CB 0.419 41.223 40.800 0.005 0.000 1.073 276 D HN 0.128 nan 8.370 nan 0.000 0.513 277 V N 2.457 122.380 119.914 0.015 0.000 3.121 277 V HA 0.134 4.254 4.120 -0.001 0.000 0.263 277 V C -1.666 174.438 176.094 0.017 0.000 1.795 277 V CA -1.055 61.256 62.300 0.018 0.000 0.979 277 V CB 2.014 33.852 31.823 0.024 0.000 1.335 277 V HN 0.214 nan 8.190 nan 0.000 0.462 278 D N 3.542 123.953 120.400 0.017 0.000 2.383 278 D HA 0.341 4.981 4.640 -0.001 0.000 0.252 278 D C 1.137 177.446 176.300 0.015 0.000 1.166 278 D CA 0.544 54.552 54.000 0.015 0.000 0.879 278 D CB 1.386 42.194 40.800 0.014 0.000 1.164 278 D HN 0.695 nan 8.370 nan 0.000 0.462 279 I N -0.691 119.887 120.570 0.013 0.000 3.860 279 I HA 0.022 4.192 4.170 -0.001 0.000 0.319 279 I C 1.223 177.347 176.117 0.011 0.000 1.279 279 I CA -0.157 61.151 61.300 0.014 0.000 1.220 279 I CB -0.017 37.991 38.000 0.013 0.000 1.027 279 I HN 0.054 nan 8.210 nan 0.000 0.428 280 D N 2.129 122.534 120.400 0.009 0.000 2.221 280 D HA -0.154 4.486 4.640 -0.001 0.000 0.204 280 D C 2.036 178.340 176.300 0.007 0.000 0.982 280 D CA 1.376 55.380 54.000 0.006 0.000 0.857 280 D CB -0.479 40.324 40.800 0.005 0.000 0.934 280 D HN 0.383 nan 8.370 nan 0.000 0.475 281 G N -0.504 108.301 108.800 0.008 0.000 3.042 281 G HA2 0.324 4.284 3.960 -0.001 0.000 0.212 281 G HA3 0.324 4.284 3.960 -0.001 0.000 0.212 281 G C 0.558 175.463 174.900 0.009 0.000 1.166 281 G CA 0.005 45.110 45.100 0.008 0.000 0.767 281 G HN 0.528 nan 8.290 nan 0.000 0.546 282 A N 0.079 122.906 122.820 0.011 0.000 2.566 282 A HA 0.376 4.696 4.320 -0.001 0.000 0.245 282 A C 1.528 179.119 177.584 0.011 0.000 1.056 282 A CA 0.863 52.909 52.037 0.014 0.000 0.757 282 A CB 0.287 19.296 19.000 0.016 0.000 0.979 282 A HN 0.131 nan 8.150 nan 0.000 0.508 283 T N 1.623 116.183 114.554 0.011 0.000 3.023 283 T HA 0.367 4.717 4.350 -0.001 0.000 0.266 283 T C 0.880 175.586 174.700 0.011 0.000 1.093 283 T CA 1.658 63.763 62.100 0.008 0.000 1.129 283 T CB -0.254 68.615 68.868 0.003 0.000 0.899 283 T HN 1.355 nan 8.240 nan 0.000 0.491 284 G N -0.688 108.122 108.800 0.016 0.000 2.548 284 G HA2 0.658 4.618 3.960 -0.001 0.000 0.301 284 G HA3 0.658 4.618 3.960 -0.001 0.000 0.301 284 G C -1.968 172.952 174.900 0.032 0.000 1.349 284 G CA -0.053 45.061 45.100 0.023 0.000 0.792 284 G HN 0.433 nan 8.290 nan 0.000 0.481 285 A N -0.952 121.894 122.820 0.044 0.000 2.594 285 A HA 0.751 5.071 4.320 -0.001 0.000 0.296 285 A C -1.837 175.794 177.584 0.079 0.000 1.061 285 A CA -0.505 51.566 52.037 0.057 0.000 0.689 285 A CB 1.274 20.306 19.000 0.053 0.000 1.280 285 A HN 1.057 nan 8.150 nan 0.000 0.406 286 L N 1.925 123.201 121.223 0.089 0.000 2.349 286 L HA 0.646 4.986 4.340 -0.001 0.000 0.278 286 L C -0.799 176.152 176.870 0.136 0.000 0.996 286 L CA -0.132 54.775 54.840 0.111 0.000 0.825 286 L CB 1.681 43.801 42.059 0.101 0.000 1.243 286 L HN 0.605 nan 8.230 nan 0.000 0.412 287 I N 2.262 122.942 120.570 0.182 0.000 2.406 287 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 287 I C -0.662 175.616 176.117 0.269 0.000 0.999 287 I CA -0.502 60.921 61.300 0.205 0.000 1.124 287 I CB 1.695 39.814 38.000 0.198 0.000 1.289 287 I HN 0.632 nan 8.210 nan 0.000 0.441 288 H N 5.828 124.973 119.070 0.125 0.000 2.762 288 H HA 0.522 5.078 4.556 -0.001 0.000 0.310 288 H C -1.394 173.994 175.328 0.100 0.000 1.004 288 H CA -0.749 55.368 56.048 0.114 0.000 1.267 288 H CB 1.430 31.239 29.762 0.078 0.000 1.437 288 H HN 0.330 nan 8.280 nan 0.000 0.498 289 V N 7.263 127.413 119.914 0.393 0.000 2.383 289 V HA 0.238 4.358 4.120 -0.001 0.000 0.275 289 V C 0.014 176.213 176.094 0.175 0.000 1.036 289 V CA -0.163 62.265 62.300 0.212 0.000 0.889 289 V CB 1.109 33.050 31.823 0.197 0.000 0.985 289 V HN 0.796 nan 8.190 nan 0.000 0.459 290 M N 4.078 123.692 119.600 0.024 0.000 2.393 290 M HA 0.811 5.290 4.480 -0.001 0.000 0.316 290 M C 0.243 176.545 176.300 0.004 0.000 1.087 290 M CA -0.135 55.154 55.300 -0.019 0.000 0.937 290 M CB 2.403 34.909 32.600 -0.157 0.000 1.668 290 M HN 0.786 nan 8.290 nan 0.000 0.438 291 G N 1.799 110.610 108.800 0.019 0.000 2.663 291 G HA2 0.758 4.718 3.960 -0.001 0.000 0.299 291 G HA3 0.758 4.718 3.960 -0.001 0.000 0.299 291 G C -3.407 171.503 174.900 0.016 0.000 1.372 291 G CA -0.958 44.152 45.100 0.017 0.000 0.781 291 G HN 0.365 nan 8.290 nan 0.000 0.491 292 P HA 0.215 nan 4.420 nan 0.000 0.307 292 P C 0.275 177.585 177.300 0.018 0.000 1.306 292 P CA -0.043 63.064 63.100 0.012 0.000 0.742 292 P CB 1.370 33.076 31.700 0.009 0.000 1.349 293 E N -0.292 119.917 120.200 0.015 0.000 2.204 293 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 293 E C 0.921 177.533 176.600 0.019 0.000 0.990 293 E CA 1.446 57.856 56.400 0.017 0.000 0.821 293 E CB -0.539 29.169 29.700 0.013 0.000 0.750 293 E HN 0.556 nan 8.360 nan 0.000 0.477 294 D N 0.588 120.998 120.400 0.017 0.000 2.336 294 D HA -0.031 4.609 4.640 -0.001 0.000 0.229 294 D C 0.486 176.800 176.300 0.023 0.000 1.061 294 D CA -0.146 53.865 54.000 0.018 0.000 0.875 294 D CB -0.207 40.602 40.800 0.014 0.000 0.904 294 D HN 0.007 nan 8.370 nan 0.000 0.525 295 L N 1.941 123.182 121.223 0.029 0.000 2.513 295 L HA 0.252 4.591 4.340 -0.001 0.000 0.272 295 L C 0.161 177.058 176.870 0.045 0.000 1.187 295 L CA 0.305 55.168 54.840 0.038 0.000 0.895 295 L CB 0.436 42.524 42.059 0.048 0.000 1.147 295 L HN 0.202 nan 8.230 nan 0.000 0.483 296 T N 2.021 116.603 114.554 0.046 0.000 2.940 296 T HA 0.337 4.687 4.350 -0.001 0.000 0.288 296 T C 0.853 175.597 174.700 0.073 0.000 1.033 296 T CA -0.816 61.314 62.100 0.051 0.000 1.033 296 T CB 1.206 70.096 68.868 0.037 0.000 1.079 296 T HN 0.562 nan 8.240 nan 0.000 0.496 297 L N 0.994 122.269 121.223 0.087 0.000 2.131 297 L HA 0.018 4.357 4.340 -0.001 0.000 0.210 297 L C 2.515 179.439 176.870 0.089 0.000 1.092 297 L CA 1.719 56.639 54.840 0.133 0.000 0.759 297 L CB -0.976 41.167 42.059 0.139 0.000 0.903 297 L HN 0.734 nan 8.230 nan 0.000 0.435 298 E N -0.113 120.117 120.200 0.049 0.000 2.077 298 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 298 E C 2.012 178.606 176.600 -0.010 0.000 0.989 298 E CA 1.453 57.861 56.400 0.013 0.000 0.800 298 E CB -0.207 29.500 29.700 0.012 0.000 0.746 298 E HN 0.644 nan 8.360 nan 0.000 0.452 299 E N 1.036 121.240 120.200 0.007 0.000 2.051 299 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 299 E C 2.151 178.737 176.600 -0.024 0.000 0.991 299 E CA 1.026 57.424 56.400 -0.004 0.000 0.799 299 E CB -0.207 29.502 29.700 0.015 0.000 0.748 299 E HN 0.213 nan 8.360 nan 0.000 0.449 300 A N 1.634 124.460 122.820 0.010 0.000 1.892 300 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 300 A C 2.158 179.588 177.584 -0.257 0.000 1.188 300 A CA 2.015 54.046 52.037 -0.010 0.000 0.631 300 A CB -0.547 18.578 19.000 0.208 0.000 0.822 300 A HN 0.055 nan 8.150 nan 0.000 0.447 301 R N -0.415 119.917 120.500 -0.280 0.000 2.096 301 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 301 R C 2.166 178.303 176.300 -0.271 0.000 1.127 301 R CA 1.657 57.518 56.100 -0.398 0.000 0.968 301 R CB -0.274 29.895 30.300 -0.219 0.000 0.861 301 R HN 0.764 nan 8.270 nan 0.000 0.440 302 E N -0.611 119.493 120.200 -0.160 0.000 2.150 302 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 302 E C 1.510 178.039 176.600 -0.118 0.000 0.985 302 E CA 1.166 57.498 56.400 -0.113 0.000 0.814 302 E CB 0.212 29.872 29.700 -0.067 0.000 0.752 302 E HN 0.188 nan 8.360 nan 0.000 0.466 303 V N 0.307 120.143 119.914 -0.131 0.000 2.323 303 V HA -0.215 3.905 4.120 -0.001 0.000 0.244 303 V C 2.380 178.386 176.094 -0.147 0.000 1.041 303 V CA 1.362 63.599 62.300 -0.104 0.000 1.025 303 V CB -0.225 31.558 31.823 -0.067 0.000 0.656 303 V HN 0.203 nan 8.190 nan 0.000 0.451 304 V N 0.529 120.279 119.914 -0.273 0.000 2.295 304 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 304 V C 2.753 178.715 176.094 -0.220 0.000 1.049 304 V CA 2.033 64.136 62.300 -0.329 0.000 1.024 304 V CB -1.285 30.103 31.823 -0.725 0.000 0.648 304 V HN 0.545 nan 8.190 nan 0.000 0.447 305 A N -0.004 122.691 122.820 -0.209 0.000 1.883 305 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 305 A C 2.411 179.941 177.584 -0.090 0.000 1.186 305 A CA 2.724 54.681 52.037 -0.133 0.000 0.624 305 A CB -1.150 17.782 19.000 -0.115 0.000 0.822 305 A HN 0.510 nan 8.150 nan 0.000 0.444 306 T N -0.438 114.066 114.554 -0.083 0.000 2.720 306 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 306 T C 1.860 176.534 174.700 -0.044 0.000 1.037 306 T CA 1.659 63.727 62.100 -0.054 0.000 1.144 306 T CB -0.422 68.418 68.868 -0.047 0.000 0.864 306 T HN 0.167 nan 8.240 nan 0.000 0.444 307 V N 1.014 120.897 119.914 -0.051 0.000 2.379 307 V HA -0.132 3.988 4.120 -0.001 0.000 0.245 307 V C 2.699 178.776 176.094 -0.028 0.000 1.044 307 V CA 1.731 64.012 62.300 -0.031 0.000 1.036 307 V CB -0.790 31.018 31.823 -0.025 0.000 0.664 307 V HN 0.483 nan 8.190 nan 0.000 0.453 308 S N 0.922 116.595 115.700 -0.044 0.000 2.380 308 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 308 S C 2.256 176.843 174.600 -0.023 0.000 1.043 308 S CA 2.317 60.497 58.200 -0.033 0.000 1.038 308 S CB -0.411 62.759 63.200 -0.050 0.000 0.872 308 S HN 0.834 nan 8.310 nan 0.000 0.456 309 S N 0.750 116.435 115.700 -0.026 0.000 2.447 309 S HA 0.066 4.535 4.470 -0.001 0.000 0.233 309 S C 1.752 176.345 174.600 -0.012 0.000 1.006 309 S CA 0.234 58.423 58.200 -0.019 0.000 0.957 309 S CB -0.329 62.859 63.200 -0.021 0.000 0.773 309 S HN 0.435 nan 8.310 nan 0.000 0.507 310 R N 0.876 121.369 120.500 -0.011 0.000 2.240 310 R HA 0.400 4.739 4.340 -0.001 0.000 0.203 310 R C 0.727 177.026 176.300 -0.001 0.000 1.011 310 R CA 0.162 56.259 56.100 -0.005 0.000 1.007 310 R CB -0.755 29.543 30.300 -0.004 0.000 0.911 310 R HN 0.470 nan 8.270 nan 0.000 0.468 311 L N 0.184 121.406 121.223 -0.001 0.000 2.376 311 L HA 0.312 4.652 4.340 -0.001 0.000 0.267 311 L C 0.195 177.066 176.870 0.002 0.000 1.035 311 L CA -1.176 53.666 54.840 0.003 0.000 0.800 311 L CB 0.517 42.580 42.059 0.007 0.000 1.290 311 L HN -0.135 nan 8.230 nan 0.000 0.462 312 D N 1.349 121.752 120.400 0.004 0.000 2.458 312 D HA 0.019 4.659 4.640 -0.001 0.000 0.243 312 D C -1.429 174.872 176.300 0.003 0.000 1.146 312 D CA -0.975 53.027 54.000 0.003 0.000 0.877 312 D CB 0.932 41.734 40.800 0.004 0.000 1.176 312 D HN 0.246 nan 8.370 nan 0.000 0.461 313 P HA -0.167 nan 4.420 nan 0.000 0.226 313 P C 0.000 177.303 177.300 0.004 0.000 1.146 313 P CA 1.206 64.307 63.100 0.002 0.000 0.773 313 P CB 0.105 31.805 31.700 0.000 0.000 0.772 314 N N -0.596 118.107 118.700 0.004 0.000 2.353 314 N HA 0.162 4.901 4.740 -0.001 0.000 0.185 314 N C 0.641 176.156 175.510 0.008 0.000 1.098 314 N CA -0.434 52.619 53.050 0.005 0.000 0.872 314 N CB 0.094 38.583 38.487 0.003 0.000 0.970 314 N HN 0.107 nan 8.380 nan 0.000 0.467 315 A N 0.970 123.796 122.820 0.009 0.000 2.445 315 A HA 0.202 4.521 4.320 -0.001 0.000 0.242 315 A C 0.280 177.876 177.584 0.020 0.000 1.075 315 A CA 0.357 52.402 52.037 0.013 0.000 0.777 315 A CB 0.284 19.293 19.000 0.014 0.000 1.013 315 A HN 0.030 nan 8.150 nan 0.000 0.493 316 T N 2.514 117.082 114.554 0.022 0.000 2.767 316 T HA 0.517 4.867 4.350 -0.001 0.000 0.288 316 T C -0.192 174.538 174.700 0.049 0.000 0.963 316 T CA 0.216 62.335 62.100 0.032 0.000 1.019 316 T CB 0.124 69.004 68.868 0.019 0.000 0.923 316 T HN 0.403 nan 8.240 nan 0.000 0.468 317 I N 4.422 125.039 120.570 0.077 0.000 2.389 317 I HA 0.458 4.628 4.170 -0.001 0.000 0.288 317 I C -0.366 175.863 176.117 0.188 0.000 0.999 317 I CA -0.711 60.660 61.300 0.118 0.000 1.129 317 I CB 1.440 39.507 38.000 0.112 0.000 1.288 317 I HN 0.436 nan 8.210 nan 0.000 0.444 318 I N 6.838 127.508 120.570 0.167 0.000 2.377 318 I HA 0.444 4.614 4.170 -0.001 0.000 0.293 318 I C -0.882 175.375 176.117 0.234 0.000 0.987 318 I CA -0.475 60.909 61.300 0.141 0.000 1.185 318 I CB 1.347 39.376 38.000 0.049 0.000 1.341 318 I HN 0.596 nan 8.210 nan 0.000 0.455 319 W N 4.723 126.022 121.300 -0.001 0.000 3.118 319 W HA 0.848 5.508 4.660 -0.000 0.000 0.328 319 W C -1.067 175.439 176.519 -0.021 0.000 1.239 319 W CA -1.365 55.979 57.345 -0.000 0.000 1.176 319 W CB 1.077 30.547 29.460 0.015 0.000 1.433 319 W HN 0.606 nan 8.180 nan 0.000 0.562 320 G N -0.031 108.810 108.800 0.068 0.000 2.695 320 G HA2 0.827 4.787 3.960 -0.001 0.000 0.290 320 G HA3 0.827 4.787 3.960 -0.001 0.000 0.290 320 G C -2.147 172.848 174.900 0.158 0.000 1.410 320 G CA -0.507 44.519 45.100 -0.124 0.000 0.844 320 G HN 1.101 nan 8.290 nan 0.000 0.478 321 A N 0.242 123.130 122.820 0.114 0.000 2.442 321 A HA 0.831 5.151 4.320 -0.001 0.000 0.284 321 A C -0.154 177.520 177.584 0.150 0.000 1.058 321 A CA 0.049 52.217 52.037 0.218 0.000 0.738 321 A CB 1.207 20.360 19.000 0.255 0.000 1.242 321 A HN 1.720 nan 8.150 nan 0.000 0.421 322 T N -0.650 114.027 114.554 0.204 0.000 2.924 322 T HA 0.765 5.115 4.350 -0.001 0.000 0.291 322 T C -0.499 174.260 174.700 0.099 0.000 1.045 322 T CA -0.621 61.567 62.100 0.146 0.000 1.015 322 T CB 0.993 69.985 68.868 0.207 0.000 1.103 322 T HN 0.308 nan 8.240 nan 0.000 0.496 323 I N 2.276 122.884 120.570 0.064 0.000 2.396 323 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 323 I C -0.126 176.008 176.117 0.029 0.000 0.999 323 I CA -0.207 61.117 61.300 0.041 0.000 1.310 323 I CB 1.251 39.269 38.000 0.031 0.000 1.404 323 I HN 0.705 nan 8.210 nan 0.000 0.496 324 D N 5.333 125.742 120.400 0.015 0.000 2.440 324 D HA 0.197 4.837 4.640 -0.001 0.000 0.252 324 D C 0.630 176.931 176.300 0.002 0.000 1.180 324 D CA -0.275 53.727 54.000 0.003 0.000 0.894 324 D CB 0.930 41.722 40.800 -0.013 0.000 1.111 324 D HN 0.547 nan 8.370 nan 0.000 0.544 325 E N 1.690 121.892 120.200 0.003 0.000 2.401 325 E HA -0.105 4.245 4.350 -0.001 0.000 0.199 325 E C 0.378 176.978 176.600 -0.000 0.000 1.023 325 E CA 0.471 56.873 56.400 0.002 0.000 0.859 325 E CB 0.262 29.963 29.700 0.003 0.000 0.780 325 E HN 0.365 nan 8.360 nan 0.000 0.523 326 N N 0.397 119.095 118.700 -0.004 0.000 2.322 326 N HA 0.004 4.743 4.740 -0.001 0.000 0.216 326 N C 0.555 176.061 175.510 -0.006 0.000 1.144 326 N CA 0.222 53.268 53.050 -0.005 0.000 0.830 326 N CB 0.567 39.050 38.487 -0.008 0.000 1.034 326 N HN 0.099 nan 8.380 nan 0.000 0.484 327 L N 0.366 121.586 121.223 -0.005 0.000 2.609 327 L HA 0.160 4.500 4.340 -0.001 0.000 0.230 327 L C 1.096 177.965 176.870 -0.002 0.000 1.087 327 L CA 0.589 55.426 54.840 -0.005 0.000 0.874 327 L CB -0.145 41.910 42.059 -0.006 0.000 1.114 327 L HN 0.081 nan 8.230 nan 0.000 0.488 328 E N 0.232 120.432 120.200 -0.000 0.000 3.966 328 E HA -0.389 3.961 4.350 -0.001 0.000 0.204 328 E C 0.302 176.904 176.600 0.002 0.000 1.215 328 E CA 1.839 58.240 56.400 0.001 0.000 2.203 328 E CB -1.139 28.561 29.700 -0.000 0.000 1.837 328 E HN 0.609 nan 8.360 nan 0.000 0.327 329 N N -0.322 118.380 118.700 0.002 0.000 2.286 329 N HA 0.179 4.919 4.740 -0.001 0.000 0.245 329 N C -1.187 174.324 175.510 0.002 0.000 1.363 329 N CA 0.076 53.128 53.050 0.003 0.000 0.822 329 N CB 1.223 39.712 38.487 0.003 0.000 1.345 329 N HN 0.043 nan 8.380 nan 0.000 0.494 330 T N 0.434 114.988 114.554 0.001 0.000 2.867 330 T HA 0.531 4.881 4.350 -0.001 0.000 0.282 330 T C -0.496 174.203 174.700 -0.001 0.000 1.000 330 T CA -0.460 61.639 62.100 -0.001 0.000 1.042 330 T CB 2.176 71.042 68.868 -0.004 0.000 0.973 330 T HN -0.093 nan 8.240 nan 0.000 0.465 331 V N 3.434 123.349 119.914 0.000 0.000 2.435 331 V HA 0.550 4.670 4.120 -0.001 0.000 0.290 331 V C 0.166 176.257 176.094 -0.004 0.000 1.030 331 V CA -0.810 61.491 62.300 0.002 0.000 0.881 331 V CB 1.652 33.480 31.823 0.009 0.000 0.983 331 V HN 0.687 nan 8.190 nan 0.000 0.445 332 R N 3.378 123.870 120.500 -0.012 0.000 2.589 332 R HA 0.803 5.142 4.340 -0.001 0.000 0.293 332 R C -1.880 174.410 176.300 -0.018 0.000 0.963 332 R CA -0.434 55.653 56.100 -0.023 0.000 0.905 332 R CB 2.021 32.293 30.300 -0.046 0.000 1.144 332 R HN 0.506 nan 8.270 nan 0.000 0.459 333 V N 5.657 125.567 119.914 -0.007 0.000 2.483 333 V HA 0.343 4.463 4.120 -0.001 0.000 0.297 333 V C -0.975 175.129 176.094 0.017 0.000 1.027 333 V CA -0.883 61.426 62.300 0.016 0.000 0.855 333 V CB 1.539 33.376 31.823 0.023 0.000 0.995 333 V HN 0.623 nan 8.190 nan 0.000 0.424 334 L N 6.398 127.644 121.223 0.038 0.000 2.296 334 L HA 0.733 5.073 4.340 -0.001 0.000 0.286 334 L C -1.114 175.807 176.870 0.084 0.000 1.023 334 L CA -0.073 54.797 54.840 0.050 0.000 0.812 334 L CB 1.319 43.410 42.059 0.052 0.000 1.223 334 L HN 0.518 nan 8.230 nan 0.000 0.421 335 L N 5.703 126.964 121.223 0.064 0.000 2.346 335 L HA 0.673 5.013 4.340 -0.001 0.000 0.276 335 L C -0.888 176.021 176.870 0.065 0.000 1.006 335 L CA -0.313 54.567 54.840 0.066 0.000 0.817 335 L CB 2.194 44.280 42.059 0.045 0.000 1.272 335 L HN 0.396 nan 8.230 nan 0.000 0.421 336 V N 5.274 125.232 119.914 0.073 0.000 2.409 336 V HA 0.450 4.570 4.120 -0.001 0.000 0.290 336 V C -0.476 175.652 176.094 0.057 0.000 1.017 336 V CA -0.603 61.737 62.300 0.068 0.000 0.841 336 V CB 1.648 33.523 31.823 0.086 0.000 1.003 336 V HN 0.390 nan 8.190 nan 0.000 0.426 337 I N 4.807 125.404 120.570 0.045 0.000 2.312 337 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 337 I C 0.846 176.984 176.117 0.035 0.000 1.008 337 I CA 0.067 61.389 61.300 0.037 0.000 1.226 337 I CB 1.496 39.515 38.000 0.031 0.000 1.371 337 I HN 0.740 nan 8.210 nan 0.000 0.468 338 T N 0.831 115.403 114.554 0.031 0.000 2.936 338 T HA 0.628 4.977 4.350 -0.001 0.000 0.282 338 T C 0.911 175.624 174.700 0.021 0.000 1.003 338 T CA -0.144 61.972 62.100 0.026 0.000 1.005 338 T CB 1.655 70.535 68.868 0.020 0.000 1.097 338 T HN 1.047 nan 8.240 nan 0.000 0.532 339 G N -0.105 108.706 108.800 0.018 0.000 2.273 339 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.280 339 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.280 339 G C 0.420 175.331 174.900 0.018 0.000 1.047 339 G CA 0.371 45.479 45.100 0.013 0.000 0.869 339 G HN 1.938 nan 8.290 nan 0.000 0.502 340 V N -1.986 117.945 119.914 0.029 0.000 3.271 340 V HA 0.302 4.422 4.120 -0.001 0.000 0.327 340 V C 1.926 178.048 176.094 0.047 0.000 1.389 340 V CA 1.020 63.341 62.300 0.034 0.000 1.156 340 V CB 0.608 32.453 31.823 0.037 0.000 1.103 340 V HN 0.593 nan 8.190 nan 0.000 0.453 341 Q N 2.230 122.056 119.800 0.043 0.000 2.291 341 Q HA -0.146 4.194 4.340 -0.001 0.000 0.205 341 Q C 1.947 177.962 176.000 0.026 0.000 0.970 341 Q CA 2.066 57.900 55.803 0.050 0.000 0.876 341 Q CB -0.706 28.036 28.738 0.006 0.000 0.935 341 Q HN 0.825 nan 8.270 nan 0.000 0.455 342 S N 0.299 116.006 115.700 0.012 0.000 2.489 342 S HA 0.049 4.519 4.470 -0.001 0.000 0.228 342 S C 1.421 176.032 174.600 0.019 0.000 0.995 342 S CA 0.245 58.448 58.200 0.005 0.000 0.934 342 S CB 0.085 63.285 63.200 -0.002 0.000 0.771 342 S HN 0.232 nan 8.310 nan 0.000 0.522 343 R N -0.027 120.491 120.500 0.031 0.000 2.466 343 R HA 0.573 4.913 4.340 -0.001 0.000 0.279 343 R C -0.919 175.412 176.300 0.051 0.000 0.976 343 R CA -0.025 56.095 56.100 0.034 0.000 1.081 343 R CB -0.044 30.273 30.300 0.028 0.000 1.215 343 R HN 0.370 nan 8.270 nan 0.000 0.546 344 I N -0.952 119.663 120.570 0.075 0.000 2.865 344 I HA 0.298 4.468 4.170 -0.001 0.000 0.302 344 I C -0.925 175.289 176.117 0.162 0.000 1.140 344 I CA -0.905 60.467 61.300 0.120 0.000 1.021 344 I CB 2.449 40.549 38.000 0.168 0.000 1.233 344 I HN -0.078 nan 8.210 nan 0.000 0.427 345 E N 3.471 123.790 120.200 0.198 0.000 2.293 345 E HA 0.476 4.826 4.350 -0.001 0.000 0.270 345 E C -1.673 175.155 176.600 0.380 0.000 0.879 345 E CA -0.612 55.925 56.400 0.228 0.000 0.756 345 E CB 1.314 31.084 29.700 0.117 0.000 1.208 345 E HN 0.267 nan 8.360 nan 0.000 0.428 346 F N 2.717 122.668 119.950 0.002 0.000 2.368 346 F HA 0.236 4.763 4.527 -0.001 0.000 0.362 346 F C 0.668 176.472 175.800 0.006 0.000 1.137 346 F CA -0.448 57.554 58.000 0.004 0.000 1.161 346 F CB 0.936 39.937 39.000 0.003 0.000 1.265 346 F HN 0.272 nan 8.300 nan 0.000 0.530 347 T N -1.734 112.879 114.554 0.099 0.000 2.940 347 T HA 0.360 4.710 4.350 -0.001 0.000 0.288 347 T C 0.432 175.147 174.700 0.025 0.000 1.033 347 T CA -0.872 61.265 62.100 0.061 0.000 1.033 347 T CB 1.467 70.359 68.868 0.040 0.000 1.079 347 T HN 0.378 nan 8.240 nan 0.000 0.496 348 D N 0.442 120.859 120.400 0.029 0.000 2.371 348 D HA 0.098 4.737 4.640 -0.001 0.000 0.234 348 D C 1.062 177.366 176.300 0.008 0.000 1.049 348 D CA 0.157 54.167 54.000 0.018 0.000 0.907 348 D CB -0.164 40.651 40.800 0.026 0.000 0.891 348 D HN 0.580 nan 8.370 nan 0.000 0.531 349 T N -0.952 113.604 114.554 0.003 0.000 3.044 349 T HA 0.505 4.855 4.350 -0.001 0.000 0.260 349 T C 0.735 175.427 174.700 -0.013 0.000 1.019 349 T CA 0.133 62.235 62.100 0.003 0.000 0.921 349 T CB 0.867 69.741 68.868 0.010 0.000 1.053 349 T HN 0.449 nan 8.240 nan 0.000 0.533 350 G N 1.063 109.840 108.800 -0.038 0.000 2.316 350 G HA2 0.089 4.049 3.960 -0.001 0.000 0.349 350 G HA3 0.089 4.049 3.960 -0.001 0.000 0.349 350 G C -1.678 173.161 174.900 -0.101 0.000 1.274 350 G CA -1.220 43.834 45.100 -0.076 0.000 1.018 350 G HN 0.246 nan 8.290 nan 0.000 0.486 351 L N 0.352 121.498 121.223 -0.128 0.000 2.371 351 L HA 0.595 4.934 4.340 -0.001 0.000 0.272 351 L C 0.567 177.418 176.870 -0.031 0.000 1.124 351 L CA -0.303 54.466 54.840 -0.118 0.000 0.816 351 L CB 1.112 43.084 42.059 -0.145 0.000 1.129 351 L HN 0.444 nan 8.230 nan 0.000 0.448 352 K N 2.917 123.326 120.400 0.015 0.000 2.397 352 K HA 0.456 4.776 4.320 -0.001 0.000 0.253 352 K C -0.964 175.660 176.600 0.040 0.000 0.932 352 K CA -0.896 55.407 56.287 0.026 0.000 0.795 352 K CB 2.252 34.771 32.500 0.032 0.000 1.159 352 K HN 0.458 nan 8.250 nan 0.000 0.424 353 R N 2.482 123.000 120.500 0.030 0.000 2.401 353 R HA 0.088 4.427 4.340 -0.001 0.000 0.299 353 R C 0.130 176.449 176.300 0.031 0.000 1.064 353 R CA 0.084 56.203 56.100 0.031 0.000 1.000 353 R CB 0.411 30.724 30.300 0.023 0.000 0.973 353 R HN 0.311 nan 8.270 nan 0.000 0.438 354 K N 1.903 122.324 120.400 0.034 0.000 2.149 354 K HA 0.376 4.696 4.320 -0.001 0.000 0.245 354 K C 0.388 177.000 176.600 0.021 0.000 1.024 354 K CA 0.125 56.429 56.287 0.028 0.000 0.899 354 K CB 0.689 33.205 32.500 0.028 0.000 1.038 354 K HN 0.620 nan 8.250 nan 0.000 0.496 355 K N 0.000 120.410 120.400 0.017 0.000 2.780 355 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 355 K CA 0.000 nan 56.287 nan 0.000 0.838 355 K CB 0.000 nan 32.500 nan 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543