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 1ad4_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKTKIMGILN VTXXXXXXXX XXXNVESAVT RVKAMMDEGA DIIDVGGVXX DATA SEQUENCE XXXXXMITVE EELNRVLPVV EAIVGFDVKI SVDTFRSEVA EACLKLGVDI DATA SEQUENCE INDQWAGLYD HRMFQVVAKY DAEIVLMHNG NGNRDEPVVE EMLTSLLAQA DATA SEQUENCE HQAKIAGIPS NKIWLDPGIG FAKTRNEEAE VMARLDELVA TEYPVLLATS DATA SEQUENCE RKRFTKEMMG YDTTPVERDE VTAATTAYGI MKGVRAVRVH NVELNAKLAK DATA SEQUENCE GIDFLKENEN ARHNFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.722 174.700 0.037 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 K N 2.379 122.809 120.400 0.049 0.000 2.174 3 K HA 0.494 4.718 4.320 -0.159 0.000 0.275 3 K C -0.786 175.860 176.600 0.076 0.000 1.015 3 K CA -0.111 56.212 56.287 0.061 0.000 0.933 3 K CB 1.088 33.624 32.500 0.060 0.000 1.025 3 K HN 0.129 nan 8.250 nan 0.000 0.463 4 T N 4.833 119.434 114.554 0.078 0.000 2.814 4 T HA 0.118 4.373 4.350 -0.159 0.000 0.297 4 T C -0.259 174.494 174.700 0.088 0.000 0.956 4 T CA -0.356 61.798 62.100 0.091 0.000 1.123 4 T CB 0.507 69.422 68.868 0.078 0.000 0.902 4 T HN 0.384 nan 8.240 nan 0.000 0.528 5 K N 3.009 123.476 120.400 0.112 0.000 2.270 5 K HA 0.293 4.517 4.320 -0.159 0.000 0.276 5 K C -0.231 176.387 176.600 0.031 0.000 1.023 5 K CA -0.547 55.785 56.287 0.076 0.000 0.955 5 K CB 0.908 33.463 32.500 0.091 0.000 0.975 5 K HN 0.416 nan 8.250 nan 0.000 0.471 6 I N 3.601 124.177 120.570 0.010 0.000 2.359 6 I HA 0.218 4.292 4.170 -0.159 0.000 0.284 6 I C 0.121 176.215 176.117 -0.039 0.000 1.018 6 I CA -0.515 60.779 61.300 -0.009 0.000 1.173 6 I CB 0.860 38.862 38.000 0.003 0.000 1.326 6 I HN 0.559 nan 8.210 nan 0.000 0.462 7 M N 5.794 125.351 119.600 -0.071 0.000 2.077 7 M HA 0.489 4.873 4.480 -0.159 0.000 0.348 7 M C 0.341 176.589 176.300 -0.086 0.000 1.252 7 M CA -0.229 55.012 55.300 -0.099 0.000 1.096 7 M CB 0.715 33.222 32.600 -0.156 0.000 1.568 7 M HN 0.659 nan 8.290 nan 0.000 0.456 8 G N 5.582 114.341 108.800 -0.068 0.000 2.444 8 G HA2 0.509 4.374 3.960 -0.159 0.000 0.268 8 G HA3 0.509 4.374 3.960 -0.159 0.000 0.268 8 G C -0.546 174.305 174.900 -0.082 0.000 1.203 8 G CA -0.752 44.310 45.100 -0.063 0.000 0.835 8 G HN 0.822 nan 8.290 nan 0.000 0.543 9 I N 0.955 121.462 120.570 -0.103 0.000 2.331 9 I HA 0.258 4.333 4.170 -0.159 0.000 0.292 9 I C -0.543 175.550 176.117 -0.040 0.000 0.998 9 I CA -0.463 60.769 61.300 -0.114 0.000 1.267 9 I CB 1.696 39.547 38.000 -0.248 0.000 1.386 9 I HN 0.166 nan 8.210 nan 0.000 0.476 10 L N 7.855 129.061 121.223 -0.028 0.000 2.401 10 L HA 0.440 4.685 4.340 -0.159 0.000 0.263 10 L C -0.763 176.107 176.870 -0.000 0.000 1.004 10 L CA -0.215 54.624 54.840 -0.003 0.000 0.881 10 L CB 0.540 42.597 42.059 -0.003 0.000 1.219 10 L HN 0.465 nan 8.230 nan 0.000 0.441 11 N N 3.240 121.951 118.700 0.020 0.000 2.472 11 N HA 0.296 4.940 4.740 -0.159 0.000 0.277 11 N C 0.162 175.678 175.510 0.010 0.000 1.081 11 N CA -0.159 52.902 53.050 0.018 0.000 0.973 11 N CB 2.172 40.684 38.487 0.041 0.000 1.105 11 N HN 0.429 nan 8.380 nan 0.000 0.470 12 V N -0.449 119.464 119.914 -0.001 0.000 2.894 12 V HA 0.277 4.302 4.120 -0.159 0.000 0.373 12 V C 0.643 176.734 176.094 -0.007 0.000 1.286 12 V CA -0.461 61.836 62.300 -0.006 0.000 1.331 12 V CB -0.588 31.224 31.823 -0.017 0.000 1.415 12 V HN 0.370 nan 8.190 nan 0.000 0.585 26 V N -0.281 119.635 119.914 0.004 0.000 2.407 26 V HA 0.044 4.069 4.120 -0.159 0.000 0.245 26 V C 1.796 177.902 176.094 0.019 0.000 1.041 26 V CA 1.434 63.738 62.300 0.005 0.000 1.040 26 V CB -0.522 31.298 31.823 -0.005 0.000 0.671 26 V HN 0.662 nan 8.190 nan 0.000 0.455 27 E N 2.016 122.227 120.200 0.018 0.000 2.065 27 E HA -0.250 4.005 4.350 -0.159 0.000 0.201 27 E C 2.483 179.102 176.600 0.031 0.000 1.016 27 E CA 2.429 58.845 56.400 0.027 0.000 0.818 27 E CB -0.344 29.367 29.700 0.019 0.000 0.749 27 E HN 0.863 nan 8.360 nan 0.000 0.453 28 S N 0.859 116.572 115.700 0.022 0.000 2.382 28 S HA -0.108 4.267 4.470 -0.159 0.000 0.228 28 S C 2.246 176.863 174.600 0.028 0.000 1.027 28 S CA 0.947 59.160 58.200 0.021 0.000 0.991 28 S CB -0.245 62.963 63.200 0.014 0.000 0.823 28 S HN 0.315 nan 8.310 nan 0.000 0.469 29 A N 1.773 124.611 122.820 0.030 0.000 1.883 29 A HA 0.014 4.239 4.320 -0.159 0.000 0.217 29 A C 2.458 180.081 177.584 0.065 0.000 1.186 29 A CA 1.834 53.894 52.037 0.037 0.000 0.624 29 A CB -1.309 17.708 19.000 0.029 0.000 0.822 29 A HN 0.457 nan 8.150 nan 0.000 0.444 30 V N -0.310 119.657 119.914 0.089 0.000 2.255 30 V HA -0.266 3.759 4.120 -0.159 0.000 0.247 30 V C 2.776 178.934 176.094 0.106 0.000 1.051 30 V CA 2.599 64.999 62.300 0.167 0.000 1.018 30 V CB -1.322 30.610 31.823 0.181 0.000 0.641 30 V HN 0.624 nan 8.190 nan 0.000 0.445 31 T N -0.393 114.195 114.554 0.056 0.000 2.720 31 T HA -0.262 3.993 4.350 -0.159 0.000 0.268 31 T C 2.091 176.791 174.700 0.000 0.000 1.037 31 T CA 1.933 64.042 62.100 0.015 0.000 1.144 31 T CB -0.303 68.573 68.868 0.013 0.000 0.864 31 T HN 0.282 nan 8.240 nan 0.000 0.444 32 R N 1.018 121.527 120.500 0.015 0.000 2.120 32 R HA 0.003 4.248 4.340 -0.159 0.000 0.234 32 R C 2.135 178.437 176.300 0.004 0.000 1.123 32 R CA 1.103 57.209 56.100 0.009 0.000 0.975 32 R CB -1.069 29.242 30.300 0.018 0.000 0.866 32 R HN 0.277 nan 8.270 nan 0.000 0.446 33 V N 1.168 121.096 119.914 0.023 0.000 2.307 33 V HA -0.228 3.796 4.120 -0.159 0.000 0.245 33 V C 2.106 178.165 176.094 -0.059 0.000 1.045 33 V CA 1.893 64.206 62.300 0.022 0.000 1.024 33 V CB -0.400 31.497 31.823 0.123 0.000 0.651 33 V HN 0.253 nan 8.190 nan 0.000 0.449 34 K N 0.567 120.887 120.400 -0.134 0.000 2.103 34 K HA -0.099 4.126 4.320 -0.159 0.000 0.207 34 K C 2.254 178.786 176.600 -0.113 0.000 1.048 34 K CA 1.613 57.773 56.287 -0.211 0.000 0.930 34 K CB -0.952 31.395 32.500 -0.255 0.000 0.716 34 K HN 0.483 nan 8.250 nan 0.000 0.444 35 A N 1.123 123.902 122.820 -0.068 0.000 1.902 35 A HA -0.140 4.085 4.320 -0.159 0.000 0.217 35 A C 2.294 179.857 177.584 -0.035 0.000 1.181 35 A CA 1.711 53.722 52.037 -0.043 0.000 0.623 35 A CB -0.413 18.572 19.000 -0.024 0.000 0.818 35 A HN 0.225 nan 8.150 nan 0.000 0.443 36 M N -1.344 118.238 119.600 -0.030 0.000 2.132 36 M HA -0.083 4.302 4.480 -0.159 0.000 0.263 36 M C 2.388 178.672 176.300 -0.028 0.000 1.065 36 M CA 1.523 56.810 55.300 -0.021 0.000 1.122 36 M CB -0.405 32.188 32.600 -0.012 0.000 1.365 36 M HN 0.393 nan 8.290 nan 0.000 0.411 37 M N -0.124 119.449 119.600 -0.044 0.000 2.106 37 M HA -0.271 4.114 4.480 -0.159 0.000 0.259 37 M C 1.561 177.836 176.300 -0.041 0.000 1.068 37 M CA 1.766 57.038 55.300 -0.047 0.000 1.100 37 M CB -0.668 31.880 32.600 -0.087 0.000 1.351 37 M HN 0.210 nan 8.290 nan 0.000 0.404 38 D N 0.146 120.516 120.400 -0.050 0.000 2.144 38 D HA -0.149 4.396 4.640 -0.159 0.000 0.199 38 D C 1.551 177.837 176.300 -0.023 0.000 0.984 38 D CA 1.107 55.083 54.000 -0.040 0.000 0.834 38 D CB 0.111 40.884 40.800 -0.045 0.000 0.955 38 D HN 0.375 nan 8.370 nan 0.000 0.465 39 E N -1.432 118.756 120.200 -0.019 0.000 2.482 39 E HA 0.147 4.402 4.350 -0.159 0.000 0.196 39 E C 1.031 177.628 176.600 -0.005 0.000 1.047 39 E CA 0.457 56.851 56.400 -0.009 0.000 0.869 39 E CB 0.468 30.165 29.700 -0.006 0.000 0.836 39 E HN 0.358 nan 8.360 nan 0.000 0.520 40 G N 0.676 109.472 108.800 -0.007 0.000 2.159 40 G HA2 -0.193 3.672 3.960 -0.159 0.000 0.170 40 G HA3 -0.193 3.672 3.960 -0.159 0.000 0.170 40 G C 0.217 175.117 174.900 0.000 0.000 1.007 40 G CA -0.228 44.872 45.100 -0.000 0.000 0.672 40 G HN 0.366 nan 8.290 nan 0.000 0.507 41 A N 0.428 123.244 122.820 -0.007 0.000 2.492 41 A HA 0.547 4.772 4.320 -0.159 0.000 0.254 41 A C 1.147 178.728 177.584 -0.005 0.000 1.091 41 A CA 0.830 52.861 52.037 -0.009 0.000 0.768 41 A CB 0.304 19.295 19.000 -0.015 0.000 1.028 41 A HN 0.202 nan 8.150 nan 0.000 0.498 42 D N 1.612 122.009 120.400 -0.004 0.000 2.201 42 D HA 0.087 4.631 4.640 -0.159 0.000 0.209 42 D C 0.208 176.504 176.300 -0.006 0.000 0.961 42 D CA 1.424 55.426 54.000 0.004 0.000 0.861 42 D CB 0.147 40.956 40.800 0.014 0.000 0.997 42 D HN 0.605 nan 8.370 nan 0.000 0.486 43 I N 1.480 122.031 120.570 -0.031 0.000 2.509 43 I HA 0.184 4.258 4.170 -0.159 0.000 0.293 43 I C -0.544 175.545 176.117 -0.047 0.000 1.020 43 I CA -0.758 60.513 61.300 -0.047 0.000 1.088 43 I CB 2.745 40.684 38.000 -0.101 0.000 1.267 43 I HN -0.257 nan 8.210 nan 0.000 0.430 44 I N 3.892 124.443 120.570 -0.031 0.000 2.312 44 I HA 0.212 4.287 4.170 -0.159 0.000 0.290 44 I C -0.323 175.765 176.117 -0.047 0.000 1.008 44 I CA -0.264 61.020 61.300 -0.027 0.000 1.226 44 I CB 0.817 38.820 38.000 0.006 0.000 1.371 44 I HN 0.564 nan 8.210 nan 0.000 0.468 45 D N 6.424 126.785 120.400 -0.065 0.000 2.347 45 D HA 0.347 4.892 4.640 -0.159 0.000 0.235 45 D C -0.569 175.695 176.300 -0.059 0.000 1.149 45 D CA -0.089 53.865 54.000 -0.077 0.000 0.850 45 D CB 1.088 41.828 40.800 -0.101 0.000 1.061 45 D HN 0.167 nan 8.370 nan 0.000 0.487 46 V N 3.013 122.894 119.914 -0.055 0.000 2.481 46 V HA 0.875 4.900 4.120 -0.159 0.000 0.286 46 V C 0.905 176.966 176.094 -0.055 0.000 1.042 46 V CA -0.464 61.809 62.300 -0.046 0.000 0.928 46 V CB 1.485 33.282 31.823 -0.043 0.000 0.986 46 V HN 0.686 nan 8.190 nan 0.000 0.462 47 G N 1.884 110.657 108.800 -0.045 0.000 2.759 47 G HA2 0.587 4.452 3.960 -0.159 0.000 0.297 47 G HA3 0.587 4.452 3.960 -0.159 0.000 0.297 47 G C -0.376 174.502 174.900 -0.037 0.000 1.434 47 G CA -0.008 45.063 45.100 -0.049 0.000 0.980 47 G HN 1.058 nan 8.290 nan 0.000 0.531 48 G N -0.281 108.488 108.800 -0.053 0.000 4.613 48 G HA2 0.605 4.470 3.960 -0.159 0.000 0.232 48 G HA3 0.605 4.470 3.960 -0.159 0.000 0.232 48 G C -1.027 173.842 174.900 -0.051 0.000 0.947 48 G CA 0.453 45.529 45.100 -0.040 0.000 0.715 48 G HN 1.460 nan 8.290 nan 0.000 0.518 58 I N -0.788 119.813 120.570 0.052 0.000 3.076 58 I HA 0.783 4.857 4.170 -0.159 0.000 0.313 58 I C 0.028 176.151 176.117 0.011 0.000 1.053 58 I CA -0.763 60.550 61.300 0.022 0.000 1.048 58 I CB 1.862 39.862 38.000 0.000 0.000 1.264 58 I HN 0.547 nan 8.210 nan 0.000 0.498 59 T N 1.527 116.081 114.554 -0.000 0.000 2.913 59 T HA 0.147 4.402 4.350 -0.159 0.000 0.297 59 T C 1.286 175.966 174.700 -0.032 0.000 1.029 59 T CA -0.499 61.598 62.100 -0.005 0.000 1.104 59 T CB 1.712 70.579 68.868 -0.002 0.000 0.964 59 T HN 0.481 nan 8.240 nan 0.000 0.532 60 V N 2.753 122.647 119.914 -0.033 0.000 2.250 60 V HA -0.223 3.802 4.120 -0.159 0.000 0.250 60 V C 2.554 178.614 176.094 -0.057 0.000 1.060 60 V CA 2.357 64.621 62.300 -0.061 0.000 1.030 60 V CB -0.583 31.216 31.823 -0.041 0.000 0.643 60 V HN 0.995 nan 8.190 nan 0.000 0.445 61 E N -0.259 119.919 120.200 -0.036 0.000 2.097 61 E HA -0.289 3.965 4.350 -0.159 0.000 0.196 61 E C 2.148 178.727 176.600 -0.036 0.000 1.000 61 E CA 1.929 58.310 56.400 -0.033 0.000 0.804 61 E CB -0.128 29.559 29.700 -0.021 0.000 0.740 61 E HN 0.740 nan 8.360 nan 0.000 0.454 62 E N 0.144 120.324 120.200 -0.033 0.000 2.072 62 E HA -0.212 4.043 4.350 -0.159 0.000 0.191 62 E C 2.125 178.697 176.600 -0.046 0.000 0.985 62 E CA 1.011 57.392 56.400 -0.031 0.000 0.801 62 E CB -0.115 29.572 29.700 -0.022 0.000 0.750 62 E HN 0.382 nan 8.360 nan 0.000 0.452 63 E N 1.052 121.212 120.200 -0.066 0.000 2.077 63 E HA -0.181 4.074 4.350 -0.159 0.000 0.193 63 E C 2.124 178.673 176.600 -0.085 0.000 0.989 63 E CA 0.646 56.991 56.400 -0.091 0.000 0.800 63 E CB 0.032 29.646 29.700 -0.145 0.000 0.746 63 E HN 0.175 nan 8.360 nan 0.000 0.452 64 L N 0.985 122.161 121.223 -0.079 0.000 2.141 64 L HA -0.143 4.102 4.340 -0.159 0.000 0.209 64 L C 2.065 178.901 176.870 -0.056 0.000 1.094 64 L CA 0.682 55.479 54.840 -0.071 0.000 0.763 64 L CB -0.253 41.768 42.059 -0.064 0.000 0.908 64 L HN 0.129 nan 8.230 nan 0.000 0.437 65 N N -0.085 118.587 118.700 -0.047 0.000 2.309 65 N HA -0.112 4.533 4.740 -0.159 0.000 0.182 65 N C 1.833 177.322 175.510 -0.036 0.000 1.018 65 N CA 0.995 54.023 53.050 -0.037 0.000 0.876 65 N CB 0.010 38.479 38.487 -0.029 0.000 0.972 65 N HN 0.302 nan 8.380 nan 0.000 0.434 66 R N -0.817 119.659 120.500 -0.041 0.000 2.087 66 R HA 0.202 4.447 4.340 -0.159 0.000 0.216 66 R C 1.892 178.167 176.300 -0.042 0.000 1.114 66 R CA 0.373 56.451 56.100 -0.037 0.000 1.002 66 R CB -0.134 30.144 30.300 -0.036 0.000 0.903 66 R HN -0.021 nan 8.270 nan 0.000 0.445 67 V N 1.142 121.023 119.914 -0.055 0.000 2.346 67 V HA -0.149 3.876 4.120 -0.159 0.000 0.244 67 V C 2.077 178.135 176.094 -0.061 0.000 1.037 67 V CA 1.137 63.401 62.300 -0.061 0.000 1.029 67 V CB -0.262 31.513 31.823 -0.080 0.000 0.663 67 V HN 0.146 nan 8.190 nan 0.000 0.454 68 L N 0.482 121.667 121.223 -0.063 0.000 1.990 68 L HA -0.141 4.104 4.340 -0.159 0.000 0.213 68 L C -0.115 176.722 176.870 -0.056 0.000 1.072 68 L CA 2.663 57.465 54.840 -0.063 0.000 0.755 68 L CB -1.727 40.297 42.059 -0.059 0.000 0.889 68 L HN 0.284 nan 8.230 nan 0.000 0.432 69 P HA -0.137 nan 4.420 nan 0.000 0.218 69 P C 1.918 179.191 177.300 -0.045 0.000 1.148 69 P CA 1.140 64.215 63.100 -0.042 0.000 0.822 69 P CB 0.065 31.745 31.700 -0.033 0.000 0.784 70 V N -0.761 119.127 119.914 -0.042 0.000 2.283 70 V HA -0.164 3.860 4.120 -0.159 0.000 0.243 70 V C 2.429 178.490 176.094 -0.055 0.000 1.039 70 V CA 1.535 63.813 62.300 -0.037 0.000 1.016 70 V CB -1.216 30.591 31.823 -0.027 0.000 0.650 70 V HN -0.058 nan 8.190 nan 0.000 0.449 71 V N 0.102 119.979 119.914 -0.062 0.000 2.380 71 V HA -0.320 3.704 4.120 -0.159 0.000 0.251 71 V C 2.441 178.478 176.094 -0.095 0.000 1.063 71 V CA 2.240 64.495 62.300 -0.075 0.000 1.055 71 V CB -0.693 31.084 31.823 -0.078 0.000 0.657 71 V HN 0.624 nan 8.190 nan 0.000 0.455 72 E N -0.126 120.020 120.200 -0.090 0.000 2.110 72 E HA -0.170 4.085 4.350 -0.159 0.000 0.193 72 E C 2.283 178.801 176.600 -0.136 0.000 0.988 72 E CA 1.278 57.618 56.400 -0.099 0.000 0.804 72 E CB -0.302 29.352 29.700 -0.078 0.000 0.745 72 E HN 0.634 nan 8.360 nan 0.000 0.458 73 A N 1.216 123.956 122.820 -0.133 0.000 1.929 73 A HA -0.085 4.140 4.320 -0.159 0.000 0.216 73 A C 2.182 179.553 177.584 -0.355 0.000 1.176 73 A CA 1.078 53.007 52.037 -0.179 0.000 0.628 73 A CB -0.490 18.453 19.000 -0.095 0.000 0.816 73 A HN 0.391 nan 8.150 nan 0.000 0.444 74 I N -3.867 116.534 120.570 -0.282 0.000 3.860 74 I HA 0.200 4.275 4.170 -0.159 0.000 0.319 74 I C 1.649 177.576 176.117 -0.316 0.000 1.279 74 I CA 0.371 61.450 61.300 -0.369 0.000 1.220 74 I CB 0.363 38.372 38.000 0.015 0.000 1.027 74 I HN -0.029 nan 8.210 nan 0.000 0.428 75 V N 2.305 122.080 119.914 -0.231 0.000 2.913 75 V HA -0.003 4.022 4.120 -0.159 0.000 0.260 75 V C 2.283 178.295 176.094 -0.137 0.000 1.098 75 V CA 2.005 64.224 62.300 -0.135 0.000 1.121 75 V CB -0.549 31.212 31.823 -0.103 0.000 0.714 75 V HN 0.620 nan 8.190 nan 0.000 0.487 76 G N -0.797 107.849 108.800 -0.257 0.000 2.511 76 G HA2 -0.054 3.811 3.960 -0.159 0.000 0.217 76 G HA3 -0.054 3.811 3.960 -0.159 0.000 0.217 76 G C 0.478 175.354 174.900 -0.041 0.000 1.133 76 G CA -0.131 44.866 45.100 -0.172 0.000 0.792 76 G HN 0.429 nan 8.290 nan 0.000 0.539 77 F N 0.744 120.691 119.950 -0.006 0.000 2.539 77 F HA 0.213 4.644 4.527 -0.160 0.000 0.340 77 F C 0.730 176.529 175.800 -0.002 0.000 1.185 77 F CA -1.627 56.370 58.000 -0.004 0.000 1.333 77 F CB 0.428 39.423 39.000 -0.007 0.000 1.152 77 F HN -0.097 nan 8.300 nan 0.000 0.602 78 D N 1.653 122.184 120.400 0.218 0.000 2.713 78 D HA 0.315 4.859 4.640 -0.159 0.000 0.229 78 D C -0.916 175.433 176.300 0.081 0.000 1.136 78 D CA 0.359 54.425 54.000 0.110 0.000 1.010 78 D CB -0.134 40.710 40.800 0.072 0.000 1.084 78 D HN 0.261 nan 8.370 nan 0.000 0.495 79 V N 1.509 121.476 119.914 0.090 0.000 3.225 79 V HA 0.312 4.337 4.120 -0.159 0.000 0.293 79 V C -1.209 174.917 176.094 0.052 0.000 1.405 79 V CA -1.001 61.335 62.300 0.061 0.000 1.038 79 V CB 2.176 34.033 31.823 0.057 0.000 1.123 79 V HN 0.087 nan 8.190 nan 0.000 0.447 80 K N 4.650 125.068 120.400 0.031 0.000 2.249 80 K HA 0.555 4.780 4.320 -0.159 0.000 0.280 80 K C -0.832 175.769 176.600 0.002 0.000 1.033 80 K CA -0.414 55.883 56.287 0.018 0.000 0.946 80 K CB 0.915 33.422 32.500 0.012 0.000 1.005 80 K HN 0.408 nan 8.250 nan 0.000 0.469 81 I N 1.950 122.516 120.570 -0.007 0.000 2.339 81 I HA 0.139 4.214 4.170 -0.159 0.000 0.290 81 I C 0.274 176.364 176.117 -0.045 0.000 0.994 81 I CA -0.206 61.080 61.300 -0.023 0.000 1.191 81 I CB 1.158 39.144 38.000 -0.024 0.000 1.343 81 I HN 0.522 nan 8.210 nan 0.000 0.458 82 S N 5.470 121.131 115.700 -0.064 0.000 2.608 82 S HA 0.733 5.108 4.470 -0.159 0.000 0.291 82 S C -0.729 173.824 174.600 -0.079 0.000 1.146 82 S CA -0.403 57.747 58.200 -0.084 0.000 1.043 82 S CB 1.509 64.637 63.200 -0.121 0.000 1.037 82 S HN 0.333 nan 8.310 nan 0.000 0.520 83 V N 3.962 123.827 119.914 -0.082 0.000 2.443 83 V HA 0.310 4.335 4.120 -0.159 0.000 0.293 83 V C -0.697 175.343 176.094 -0.089 0.000 1.021 83 V CA -0.835 61.413 62.300 -0.086 0.000 0.848 83 V CB 1.723 33.490 31.823 -0.093 0.000 0.998 83 V HN 0.942 nan 8.190 nan 0.000 0.424 84 D N 3.707 124.055 120.400 -0.087 0.000 2.416 84 D HA 0.276 4.821 4.640 -0.159 0.000 0.240 84 D C -0.056 176.182 176.300 -0.104 0.000 1.250 84 D CA 0.758 54.710 54.000 -0.081 0.000 0.967 84 D CB 0.582 41.342 40.800 -0.066 0.000 1.059 84 D HN 0.614 nan 8.370 nan 0.000 0.512 85 T N 2.001 116.487 114.554 -0.112 0.000 2.868 85 T HA 0.474 4.729 4.350 -0.159 0.000 0.306 85 T C -0.261 174.367 174.700 -0.120 0.000 1.224 85 T CA -0.720 61.244 62.100 -0.227 0.000 1.012 85 T CB 0.490 69.209 68.868 -0.248 0.000 1.221 85 T HN 0.158 nan 8.240 nan 0.000 0.499 86 F N 0.561 120.451 119.950 -0.099 0.000 2.772 86 F HA 0.609 5.037 4.527 -0.165 0.000 0.316 86 F C 0.283 176.037 175.800 -0.077 0.000 1.114 86 F CA -0.953 57.005 58.000 -0.069 0.000 1.191 86 F CB 0.186 39.196 39.000 0.016 0.000 1.065 86 F HN 0.162 nan 8.300 nan 0.000 0.534 87 R N 0.795 121.198 120.500 -0.162 0.000 2.439 87 R HA 0.308 4.553 4.340 -0.159 0.000 0.310 87 R C 1.128 177.381 176.300 -0.078 0.000 0.955 87 R CA 0.122 56.182 56.100 -0.067 0.000 0.853 87 R CB 1.873 32.087 30.300 -0.144 0.000 1.171 87 R HN 0.276 nan 8.270 nan 0.000 0.449 88 S N 1.838 117.511 115.700 -0.045 0.000 2.407 88 S HA -0.258 4.117 4.470 -0.159 0.000 0.235 88 S C 1.228 175.796 174.600 -0.055 0.000 1.036 88 S CA 1.510 59.677 58.200 -0.055 0.000 1.013 88 S CB -0.088 63.077 63.200 -0.058 0.000 0.820 88 S HN 0.612 nan 8.310 nan 0.000 0.476 89 E N 1.179 121.347 120.200 -0.053 0.000 2.077 89 E HA -0.046 4.209 4.350 -0.159 0.000 0.193 89 E C 2.177 178.729 176.600 -0.079 0.000 0.989 89 E CA 1.272 57.641 56.400 -0.052 0.000 0.800 89 E CB -0.524 29.149 29.700 -0.044 0.000 0.746 89 E HN 0.502 nan 8.360 nan 0.000 0.452 90 V N 0.779 120.628 119.914 -0.108 0.000 2.379 90 V HA -0.156 3.869 4.120 -0.159 0.000 0.245 90 V C 2.207 178.223 176.094 -0.131 0.000 1.044 90 V CA 1.562 63.783 62.300 -0.130 0.000 1.036 90 V CB -0.809 30.907 31.823 -0.179 0.000 0.664 90 V HN 0.332 nan 8.190 nan 0.000 0.453 91 A N 0.172 122.916 122.820 -0.126 0.000 1.902 91 A HA -0.268 3.956 4.320 -0.159 0.000 0.217 91 A C 2.272 179.759 177.584 -0.162 0.000 1.181 91 A CA 2.033 53.995 52.037 -0.126 0.000 0.623 91 A CB -0.475 18.469 19.000 -0.093 0.000 0.818 91 A HN 0.629 nan 8.150 nan 0.000 0.443 92 E N -0.170 119.950 120.200 -0.133 0.000 2.106 92 E HA -0.057 4.198 4.350 -0.159 0.000 0.192 92 E C 2.012 178.479 176.600 -0.221 0.000 0.984 92 E CA 1.043 57.340 56.400 -0.173 0.000 0.806 92 E CB -0.263 29.427 29.700 -0.018 0.000 0.750 92 E HN 0.517 nan 8.360 nan 0.000 0.458 93 A N 0.147 122.881 122.820 -0.143 0.000 1.930 93 A HA -0.138 4.086 4.320 -0.159 0.000 0.217 93 A C 2.410 179.899 177.584 -0.158 0.000 1.175 93 A CA 1.176 53.139 52.037 -0.124 0.000 0.627 93 A CB -0.769 18.179 19.000 -0.088 0.000 0.815 93 A HN 0.515 nan 8.150 nan 0.000 0.443 94 C N -0.738 118.459 119.300 -0.172 0.000 2.453 94 C HA -0.022 4.343 4.460 -0.159 0.000 0.277 94 C C 2.583 177.440 174.990 -0.221 0.000 1.262 94 C CA 0.968 59.886 59.018 -0.166 0.000 1.718 94 C CB -1.429 26.225 27.740 -0.143 0.000 2.031 94 C HN 0.629 nan 8.230 nan 0.000 0.480 95 L N 0.478 121.492 121.223 -0.349 0.000 2.191 95 L HA -0.156 4.089 4.340 -0.159 0.000 0.212 95 L C 2.417 178.953 176.870 -0.557 0.000 1.103 95 L CA 1.392 55.916 54.840 -0.525 0.000 0.769 95 L CB -0.538 40.987 42.059 -0.890 0.000 0.908 95 L HN 0.421 nan 8.230 nan 0.000 0.438 96 K N 0.087 120.220 120.400 -0.445 0.000 2.217 96 K HA -0.046 4.179 4.320 -0.159 0.000 0.202 96 K C 1.836 178.390 176.600 -0.075 0.000 1.051 96 K CA 0.817 57.013 56.287 -0.152 0.000 0.952 96 K CB 0.017 32.485 32.500 -0.052 0.000 0.736 96 K HN 0.271 nan 8.250 nan 0.000 0.453 97 L N -0.318 120.839 121.223 -0.110 0.000 2.554 97 L HA 0.076 4.321 4.340 -0.159 0.000 0.226 97 L C 0.827 177.658 176.870 -0.065 0.000 1.137 97 L CA 0.374 55.167 54.840 -0.077 0.000 0.863 97 L CB 0.051 42.057 42.059 -0.088 0.000 0.985 97 L HN 0.439 nan 8.230 nan 0.000 0.451 98 G N 0.056 108.815 108.800 -0.068 0.000 2.167 98 G HA2 -0.195 3.670 3.960 -0.159 0.000 0.194 98 G HA3 -0.195 3.670 3.960 -0.159 0.000 0.194 98 G C -0.017 174.858 174.900 -0.042 0.000 1.027 98 G CA -0.272 44.807 45.100 -0.035 0.000 0.717 98 G HN 0.022 nan 8.290 nan 0.000 0.501 99 V N 0.561 120.431 119.914 -0.073 0.000 2.881 99 V HA 0.273 4.298 4.120 -0.159 0.000 0.303 99 V C 1.213 177.287 176.094 -0.033 0.000 1.070 99 V CA 0.505 62.767 62.300 -0.063 0.000 1.074 99 V CB 1.392 33.158 31.823 -0.095 0.000 1.012 99 V HN 0.354 nan 8.190 nan 0.000 0.482 100 D N 2.392 122.782 120.400 -0.015 0.000 2.324 100 D HA 0.235 4.780 4.640 -0.159 0.000 0.212 100 D C 0.194 176.507 176.300 0.022 0.000 0.984 100 D CA 0.983 54.992 54.000 0.014 0.000 0.885 100 D CB 0.933 41.747 40.800 0.022 0.000 0.996 100 D HN 0.366 nan 8.370 nan 0.000 0.505 101 I N 0.547 121.111 120.570 -0.011 0.000 2.769 101 I HA 0.334 4.409 4.170 -0.159 0.000 0.298 101 I C -0.921 175.175 176.117 -0.036 0.000 1.128 101 I CA -0.786 60.505 61.300 -0.015 0.000 1.031 101 I CB 3.156 41.113 38.000 -0.071 0.000 1.235 101 I HN -0.321 nan 8.210 nan 0.000 0.423 102 I N 3.909 124.468 120.570 -0.017 0.000 2.411 102 I HA 0.249 4.324 4.170 -0.159 0.000 0.284 102 I C -0.474 175.625 176.117 -0.031 0.000 1.012 102 I CA -0.382 60.899 61.300 -0.033 0.000 1.119 102 I CB 1.451 39.438 38.000 -0.022 0.000 1.261 102 I HN 0.448 nan 8.210 nan 0.000 0.448 103 N N 5.379 124.042 118.700 -0.062 0.000 2.521 103 N HA 0.072 4.716 4.740 -0.159 0.000 0.236 103 N C -0.977 174.503 175.510 -0.049 0.000 1.067 103 N CA -0.157 52.849 53.050 -0.074 0.000 0.939 103 N CB 0.434 38.859 38.487 -0.105 0.000 1.201 103 N HN 0.365 nan 8.380 nan 0.000 0.511 104 D N 2.382 122.769 120.400 -0.022 0.000 2.412 104 D HA 0.148 4.693 4.640 -0.159 0.000 0.224 104 D C 0.667 176.935 176.300 -0.055 0.000 1.093 104 D CA -0.110 53.896 54.000 0.011 0.000 0.850 104 D CB 0.934 41.755 40.800 0.036 0.000 1.046 104 D HN 0.475 nan 8.370 nan 0.000 0.507 105 Q N 2.166 121.888 119.800 -0.130 0.000 2.364 105 Q HA -0.111 4.133 4.340 -0.159 0.000 0.209 105 Q C 0.719 176.349 176.000 -0.617 0.000 0.977 105 Q CA 1.118 56.647 55.803 -0.457 0.000 0.885 105 Q CB 0.261 28.634 28.738 -0.607 0.000 0.941 105 Q HN 0.675 nan 8.270 nan 0.000 0.464 106 W N -0.846 120.366 121.300 -0.147 0.000 3.177 106 W HA 0.340 4.899 4.660 -0.169 0.000 0.309 106 W C 0.667 177.164 176.519 -0.036 0.000 1.224 106 W CA 0.222 57.492 57.345 -0.125 0.000 1.718 106 W CB 0.729 30.122 29.460 -0.111 0.000 1.078 106 W HN -0.035 nan 8.180 nan 0.000 0.618 107 A N 0.542 123.447 122.820 0.142 0.000 2.791 107 A HA -0.004 4.220 4.320 -0.159 0.000 0.292 107 A C 1.478 179.193 177.584 0.220 0.000 1.487 107 A CA 1.391 53.532 52.037 0.174 0.000 0.760 107 A CB -1.932 17.172 19.000 0.174 0.000 1.031 107 A HN 1.265 nan 8.150 nan 0.000 0.503 108 G N -2.511 106.299 108.800 0.016 0.000 2.189 108 G HA2 -0.352 3.513 3.960 -0.159 0.000 0.267 108 G HA3 -0.352 3.513 3.960 -0.159 0.000 0.267 108 G C 0.878 175.786 174.900 0.014 0.000 0.975 108 G CA 0.975 45.884 45.100 -0.317 0.000 0.644 108 G HN 1.313 nan 8.290 nan 0.000 0.537 109 L N -1.524 119.806 121.223 0.179 0.000 2.109 109 L HA 0.036 4.281 4.340 -0.159 0.000 0.207 109 L C 2.383 179.255 176.870 0.004 0.000 1.086 109 L CA 1.651 56.572 54.840 0.134 0.000 0.760 109 L CB -0.396 41.770 42.059 0.179 0.000 0.910 109 L HN 0.355 nan 8.230 nan 0.000 0.437 110 Y N 0.194 120.428 120.300 -0.110 0.000 2.242 110 Y HA -0.153 4.298 4.550 -0.164 0.000 0.291 110 Y C 0.782 176.639 175.900 -0.072 0.000 1.137 110 Y CA 1.234 59.195 58.100 -0.231 0.000 1.181 110 Y CB 0.324 38.627 38.460 -0.261 0.000 0.989 110 Y HN 0.084 nan 8.280 nan 0.000 0.527 111 D N -1.010 119.485 120.400 0.160 0.000 2.336 111 D HA 0.057 4.602 4.640 -0.159 0.000 0.248 111 D C 0.805 177.044 176.300 -0.101 0.000 1.326 111 D CA -0.350 53.668 54.000 0.030 0.000 0.973 111 D CB 0.100 40.962 40.800 0.103 0.000 1.255 111 D HN 0.482 nan 8.370 nan 0.000 0.558 112 H N 3.345 122.400 119.070 -0.025 0.000 2.466 112 H HA -0.114 4.342 4.556 -0.167 0.000 0.297 112 H C 0.681 176.017 175.328 0.013 0.000 1.113 112 H CA 0.816 56.876 56.048 0.019 0.000 1.273 112 H CB -0.069 29.750 29.762 0.095 0.000 1.371 112 H HN 0.330 nan 8.280 nan 0.000 0.528 113 R N -0.272 119.955 120.500 -0.454 0.000 2.339 113 R HA -0.002 4.243 4.340 -0.159 0.000 0.199 113 R C 1.952 178.182 176.300 -0.117 0.000 1.018 113 R CA 0.708 56.671 56.100 -0.228 0.000 1.036 113 R CB -0.169 29.970 30.300 -0.267 0.000 0.899 113 R HN 0.243 nan 8.270 nan 0.000 0.473 114 M N 0.004 119.476 119.600 -0.213 0.000 2.156 114 M HA -0.040 4.344 4.480 -0.159 0.000 0.264 114 M C 1.066 177.306 176.300 -0.101 0.000 1.067 114 M CA 1.613 56.787 55.300 -0.210 0.000 1.131 114 M CB -0.084 32.294 32.600 -0.371 0.000 1.368 114 M HN -0.028 nan 8.290 nan 0.000 0.416 115 F N 0.472 120.464 119.950 0.069 0.000 2.126 115 F HA -0.209 4.334 4.527 0.027 0.000 0.299 115 F C 2.353 178.191 175.800 0.063 0.000 1.096 115 F CA 1.576 59.618 58.000 0.070 0.000 1.255 115 F CB -1.407 37.637 39.000 0.073 0.000 0.997 115 F HN 0.277 nan 8.300 nan 0.000 0.479 116 Q N -0.355 119.574 119.800 0.215 0.000 2.123 116 Q HA -0.103 4.142 4.340 -0.159 0.000 0.199 116 Q C 2.394 178.468 176.000 0.124 0.000 0.966 116 Q CA 1.378 57.265 55.803 0.140 0.000 0.845 116 Q CB -0.475 28.323 28.738 0.101 0.000 0.907 116 Q HN 0.239 nan 8.270 nan 0.000 0.439 117 V N 0.055 120.045 119.914 0.127 0.000 2.343 117 V HA -0.224 3.801 4.120 -0.159 0.000 0.247 117 V C 2.103 178.364 176.094 0.279 0.000 1.051 117 V CA 1.407 63.824 62.300 0.195 0.000 1.036 117 V CB -0.362 31.534 31.823 0.121 0.000 0.654 117 V HN 0.201 nan 8.190 nan 0.000 0.451 118 V N 0.182 120.214 119.914 0.197 0.000 2.379 118 V HA -0.186 3.839 4.120 -0.159 0.000 0.245 118 V C 2.705 178.913 176.094 0.190 0.000 1.044 118 V CA 1.795 64.216 62.300 0.203 0.000 1.036 118 V CB -1.083 30.848 31.823 0.179 0.000 0.664 118 V HN 0.542 nan 8.190 nan 0.000 0.453 119 A N -0.082 122.831 122.820 0.156 0.000 1.940 119 A HA -0.298 3.926 4.320 -0.159 0.000 0.219 119 A C 2.312 179.926 177.584 0.051 0.000 1.176 119 A CA 2.291 54.388 52.037 0.100 0.000 0.631 119 A CB -0.535 18.515 19.000 0.083 0.000 0.814 119 A HN 0.526 nan 8.150 nan 0.000 0.446 120 K N -2.092 118.322 120.400 0.025 0.000 2.280 120 K HA -0.123 4.101 4.320 -0.159 0.000 0.202 120 K C 0.370 176.772 176.600 -0.330 0.000 1.047 120 K CA 1.292 57.483 56.287 -0.160 0.000 0.942 120 K CB -0.164 32.203 32.500 -0.220 0.000 0.739 120 K HN 0.619 nan 8.250 nan 0.000 0.457 121 Y N 0.142 120.460 120.300 0.030 0.000 2.660 121 Y HA 0.170 4.620 4.550 -0.167 0.000 0.254 121 Y C -0.635 175.283 175.900 0.030 0.000 1.176 121 Y CA -0.750 57.365 58.100 0.024 0.000 1.195 121 Y CB 0.538 39.009 38.460 0.018 0.000 1.190 121 Y HN 0.055 nan 8.280 nan 0.000 0.535 122 D N 1.206 121.684 120.400 0.130 0.000 2.802 122 D HA -0.138 4.406 4.640 -0.159 0.000 0.229 122 D C -0.066 176.306 176.300 0.121 0.000 1.203 122 D CA 0.963 55.024 54.000 0.102 0.000 0.712 122 D CB -0.478 40.361 40.800 0.065 0.000 0.973 122 D HN 0.444 nan 8.370 nan 0.000 0.407 123 A N 1.178 124.081 122.820 0.138 0.000 2.389 123 A HA 0.785 5.010 4.320 -0.159 0.000 0.293 123 A C 0.090 177.758 177.584 0.139 0.000 1.186 123 A CA -0.717 51.396 52.037 0.127 0.000 0.828 123 A CB 1.334 20.405 19.000 0.118 0.000 1.369 123 A HN 0.177 nan 8.150 nan 0.000 0.446 124 E N -0.792 119.496 120.200 0.145 0.000 2.232 124 E HA 0.662 4.917 4.350 -0.159 0.000 0.265 124 E C -1.229 175.478 176.600 0.178 0.000 1.001 124 E CA -0.456 56.067 56.400 0.205 0.000 0.870 124 E CB 2.400 32.269 29.700 0.282 0.000 1.175 124 E HN 0.520 nan 8.360 nan 0.000 0.407 125 I N 0.734 121.446 120.570 0.238 0.000 2.722 125 I HA 0.304 4.379 4.170 -0.159 0.000 0.295 125 I C -1.651 174.601 176.117 0.225 0.000 1.161 125 I CA -0.939 60.472 61.300 0.185 0.000 1.032 125 I CB 1.718 39.843 38.000 0.209 0.000 1.244 125 I HN 0.247 nan 8.210 nan 0.000 0.421 126 V N 7.304 127.288 119.914 0.117 0.000 2.483 126 V HA 0.431 4.456 4.120 -0.159 0.000 0.295 126 V C -0.203 175.948 176.094 0.096 0.000 1.035 126 V CA -0.596 61.772 62.300 0.114 0.000 0.896 126 V CB 1.522 33.329 31.823 -0.026 0.000 0.986 126 V HN 0.477 nan 8.190 nan 0.000 0.447 127 L N 5.255 126.542 121.223 0.107 0.000 2.301 127 L HA 0.535 4.780 4.340 -0.159 0.000 0.278 127 L C -0.161 176.730 176.870 0.036 0.000 1.022 127 L CA -0.083 54.808 54.840 0.084 0.000 0.854 127 L CB 1.158 43.271 42.059 0.089 0.000 1.226 127 L HN 0.640 nan 8.230 nan 0.000 0.429 128 M N 3.595 123.178 119.600 -0.029 0.000 2.180 128 M HA 0.216 4.601 4.480 -0.159 0.000 0.358 128 M C 0.165 176.421 176.300 -0.073 0.000 1.233 128 M CA -0.368 54.878 55.300 -0.091 0.000 1.114 128 M CB 0.847 33.295 32.600 -0.254 0.000 1.594 128 M HN 0.542 nan 8.290 nan 0.000 0.467 129 H N 5.315 124.322 119.070 -0.106 0.000 2.886 129 H HA 0.188 4.646 4.556 -0.163 0.000 0.329 129 H C -1.360 173.878 175.328 -0.149 0.000 1.044 129 H CA 0.801 56.806 56.048 -0.071 0.000 1.456 129 H CB 0.602 30.348 29.762 -0.025 0.000 1.464 129 H HN 0.900 nan 8.280 nan 0.000 0.573 130 N N 2.070 120.423 118.700 -0.578 0.000 3.020 130 N HA 0.350 4.995 4.740 -0.159 0.000 0.248 130 N C -0.818 174.516 175.510 -0.294 0.000 1.480 130 N CA -0.074 52.623 53.050 -0.587 0.000 0.874 130 N CB 1.557 39.423 38.487 -1.034 0.000 1.433 130 N HN 0.891 nan 8.380 nan 0.000 0.530 131 G N 1.088 109.870 108.800 -0.029 0.000 2.801 131 G HA2 -0.333 3.532 3.960 -0.159 0.000 0.244 131 G HA3 -0.333 3.532 3.960 -0.159 0.000 0.244 131 G C 0.042 174.987 174.900 0.074 0.000 1.385 131 G CA 0.585 45.829 45.100 0.240 0.000 0.894 131 G HN 1.314 nan 8.290 nan 0.000 0.562 132 N N -1.278 117.487 118.700 0.108 0.000 2.725 132 N HA -0.130 4.515 4.740 -0.159 0.000 0.249 132 N C 1.689 177.244 175.510 0.076 0.000 1.103 132 N CA 2.448 55.548 53.050 0.083 0.000 0.707 132 N CB -1.196 37.348 38.487 0.096 0.000 1.043 132 N HN 1.957 nan 8.380 nan 0.000 0.553 133 G N -0.086 108.757 108.800 0.071 0.000 2.507 133 G HA2 -0.280 3.585 3.960 -0.159 0.000 0.221 133 G HA3 -0.280 3.585 3.960 -0.159 0.000 0.221 133 G C 1.008 175.944 174.900 0.060 0.000 1.119 133 G CA 1.048 46.186 45.100 0.064 0.000 0.751 133 G HN 0.564 nan 8.290 nan 0.000 0.574 134 N N 0.636 119.368 118.700 0.054 0.000 2.376 134 N HA 0.081 4.726 4.740 -0.159 0.000 0.249 134 N C 0.287 175.825 175.510 0.046 0.000 1.140 134 N CA -0.244 52.833 53.050 0.045 0.000 0.870 134 N CB 0.348 38.856 38.487 0.036 0.000 1.124 134 N HN 0.588 nan 8.380 nan 0.000 0.505 135 R N 0.044 120.578 120.500 0.057 0.000 2.598 135 R HA -0.067 4.178 4.340 -0.159 0.000 0.266 135 R C 0.380 176.707 176.300 0.046 0.000 0.977 135 R CA 0.254 56.389 56.100 0.059 0.000 1.097 135 R CB 0.925 31.273 30.300 0.080 0.000 0.911 135 R HN 0.041 nan 8.270 nan 0.000 0.419 136 D N 1.582 122.006 120.400 0.041 0.000 2.092 136 D HA -0.114 4.431 4.640 -0.159 0.000 0.203 136 D C 0.061 176.380 176.300 0.032 0.000 0.978 136 D CA 1.159 55.178 54.000 0.032 0.000 0.861 136 D CB 0.013 40.829 40.800 0.027 0.000 1.005 136 D HN 0.747 nan 8.370 nan 0.000 0.450 137 E N 1.423 121.642 120.200 0.032 0.000 2.422 137 E HA 0.163 4.418 4.350 -0.159 0.000 0.260 137 E C -2.298 174.322 176.600 0.032 0.000 1.108 137 E CA -1.413 55.004 56.400 0.029 0.000 0.943 137 E CB -0.381 29.335 29.700 0.027 0.000 0.961 137 E HN 0.049 nan 8.360 nan 0.000 0.443 138 P HA -0.119 nan 4.420 nan 0.000 0.268 138 P C 0.762 178.077 177.300 0.025 0.000 1.208 138 P CA -0.155 62.960 63.100 0.025 0.000 0.777 138 P CB 0.678 32.389 31.700 0.018 0.000 0.875 139 V N 3.526 123.458 119.914 0.030 0.000 2.380 139 V HA -0.228 3.796 4.120 -0.159 0.000 0.251 139 V C 1.849 177.923 176.094 -0.034 0.000 1.063 139 V CA 2.190 64.506 62.300 0.027 0.000 1.055 139 V CB -0.570 31.281 31.823 0.048 0.000 0.657 139 V HN 0.319 nan 8.190 nan 0.000 0.455 140 V N 0.590 120.485 119.914 -0.031 0.000 2.307 140 V HA -0.140 3.885 4.120 -0.159 0.000 0.245 140 V C 2.631 178.694 176.094 -0.052 0.000 1.045 140 V CA 2.078 64.345 62.300 -0.055 0.000 1.024 140 V CB -0.765 31.042 31.823 -0.027 0.000 0.651 140 V HN 0.640 nan 8.190 nan 0.000 0.449 141 E N 0.122 120.308 120.200 -0.022 0.000 2.085 141 E HA -0.248 4.007 4.350 -0.159 0.000 0.194 141 E C 2.112 178.704 176.600 -0.015 0.000 0.994 141 E CA 1.203 57.595 56.400 -0.013 0.000 0.801 141 E CB -0.553 29.147 29.700 0.001 0.000 0.743 141 E HN 0.619 nan 8.360 nan 0.000 0.453 142 E N 1.082 121.278 120.200 -0.007 0.000 2.051 142 E HA -0.156 4.098 4.350 -0.159 0.000 0.192 142 E C 2.063 178.654 176.600 -0.015 0.000 0.991 142 E CA 0.927 57.340 56.400 0.022 0.000 0.799 142 E CB -0.190 29.553 29.700 0.073 0.000 0.748 142 E HN 0.293 nan 8.360 nan 0.000 0.449 143 M N 0.334 119.821 119.600 -0.188 0.000 2.086 143 M HA -0.190 4.195 4.480 -0.159 0.000 0.261 143 M C 2.268 178.456 176.300 -0.187 0.000 1.067 143 M CA 1.315 56.318 55.300 -0.496 0.000 1.116 143 M CB -0.102 32.025 32.600 -0.789 0.000 1.348 143 M HN 0.104 nan 8.290 nan 0.000 0.407 144 L N -0.386 120.770 121.223 -0.111 0.000 2.017 144 L HA -0.213 4.032 4.340 -0.159 0.000 0.208 144 L C 2.426 179.289 176.870 -0.011 0.000 1.073 144 L CA 1.881 56.694 54.840 -0.045 0.000 0.745 144 L CB -1.172 40.872 42.059 -0.025 0.000 0.894 144 L HN 0.361 nan 8.230 nan 0.000 0.432 145 T N -1.272 113.281 114.554 -0.002 0.000 2.684 145 T HA -0.237 4.018 4.350 -0.159 0.000 0.267 145 T C 2.148 176.870 174.700 0.035 0.000 1.036 145 T CA 1.897 64.007 62.100 0.017 0.000 1.148 145 T CB -0.220 68.660 68.868 0.020 0.000 0.863 145 T HN 0.269 nan 8.240 nan 0.000 0.436 146 S N 0.411 116.148 115.700 0.061 0.000 2.345 146 S HA 0.038 4.412 4.470 -0.159 0.000 0.220 146 S C 2.062 176.717 174.600 0.091 0.000 1.031 146 S CA 0.803 59.065 58.200 0.104 0.000 0.996 146 S CB -0.499 62.814 63.200 0.187 0.000 0.882 146 S HN 0.390 nan 8.310 nan 0.000 0.445 147 L N 1.059 122.322 121.223 0.067 0.000 2.046 147 L HA -0.093 4.152 4.340 -0.159 0.000 0.208 147 L C 2.390 179.239 176.870 -0.035 0.000 1.077 147 L CA 1.146 55.999 54.840 0.022 0.000 0.747 147 L CB -0.522 41.529 42.059 -0.014 0.000 0.896 147 L HN 0.361 nan 8.230 nan 0.000 0.432 148 L N -0.684 120.529 121.223 -0.018 0.000 2.141 148 L HA -0.154 4.091 4.340 -0.159 0.000 0.209 148 L C 2.840 179.725 176.870 0.026 0.000 1.094 148 L CA 0.936 55.774 54.840 -0.003 0.000 0.763 148 L CB -0.724 41.363 42.059 0.047 0.000 0.908 148 L HN 0.227 nan 8.230 nan 0.000 0.437 149 A N -0.646 122.193 122.820 0.033 0.000 1.933 149 A HA -0.194 4.031 4.320 -0.159 0.000 0.218 149 A C 2.262 179.883 177.584 0.063 0.000 1.175 149 A CA 1.190 53.254 52.037 0.045 0.000 0.628 149 A CB -0.280 18.745 19.000 0.043 0.000 0.814 149 A HN 0.341 nan 8.150 nan 0.000 0.444 150 Q N -0.473 119.362 119.800 0.058 0.000 2.172 150 Q HA -0.004 4.241 4.340 -0.159 0.000 0.200 150 Q C 2.379 178.323 176.000 -0.094 0.000 0.964 150 Q CA 1.440 57.285 55.803 0.071 0.000 0.855 150 Q CB -0.788 28.064 28.738 0.191 0.000 0.918 150 Q HN 0.648 nan 8.270 nan 0.000 0.444 151 A N 0.759 123.522 122.820 -0.095 0.000 1.877 151 A HA -0.231 3.994 4.320 -0.159 0.000 0.216 151 A C 2.054 179.581 177.584 -0.095 0.000 1.186 151 A CA 1.711 53.657 52.037 -0.152 0.000 0.620 151 A CB -0.925 17.907 19.000 -0.279 0.000 0.822 151 A HN 0.489 nan 8.150 nan 0.000 0.443 152 H N -0.526 118.485 119.070 -0.099 0.000 2.352 152 H HA -0.135 4.356 4.556 -0.107 0.000 0.299 152 H C 1.955 177.182 175.328 -0.169 0.000 1.097 152 H CA 1.928 57.928 56.048 -0.081 0.000 1.311 152 H CB -0.016 29.721 29.762 -0.041 0.000 1.377 152 H HN 0.430 nan 8.280 nan 0.000 0.504 153 Q N 0.390 120.049 119.800 -0.234 0.000 2.084 153 Q HA -0.075 4.170 4.340 -0.159 0.000 0.202 153 Q C 2.549 178.084 176.000 -0.775 0.000 0.978 153 Q CA 1.133 56.680 55.803 -0.427 0.000 0.844 153 Q CB -0.583 27.895 28.738 -0.434 0.000 0.898 153 Q HN 0.560 nan 8.270 nan 0.000 0.426 154 A N 1.615 123.826 122.820 -1.014 0.000 1.883 154 A HA -0.228 3.997 4.320 -0.159 0.000 0.217 154 A C 2.130 179.532 177.584 -0.303 0.000 1.186 154 A CA 1.832 53.400 52.037 -0.782 0.000 0.624 154 A CB -0.398 18.378 19.000 -0.373 0.000 0.822 154 A HN 0.293 nan 8.150 nan 0.000 0.444 155 K N -0.082 120.168 120.400 -0.252 0.000 2.057 155 K HA -0.076 4.149 4.320 -0.159 0.000 0.207 155 K C 1.761 178.249 176.600 -0.187 0.000 1.049 155 K CA 1.598 57.785 56.287 -0.166 0.000 0.931 155 K CB -0.529 31.882 32.500 -0.148 0.000 0.714 155 K HN 0.794 nan 8.250 nan 0.000 0.440 156 I N -2.079 118.315 120.570 -0.294 0.000 3.241 156 I HA 0.002 4.077 4.170 -0.159 0.000 0.280 156 I C 1.594 177.645 176.117 -0.109 0.000 1.320 156 I CA 0.714 61.883 61.300 -0.219 0.000 1.413 156 I CB -0.132 37.696 38.000 -0.286 0.000 1.060 156 I HN -0.077 nan 8.210 nan 0.000 0.500 157 A N 1.164 123.929 122.820 -0.090 0.000 2.252 157 A HA 0.528 4.753 4.320 -0.159 0.000 0.213 157 A C 1.798 179.388 177.584 0.010 0.000 1.188 157 A CA 0.554 52.592 52.037 0.002 0.000 0.863 157 A CB -0.102 18.946 19.000 0.080 0.000 0.893 157 A HN 0.784 nan 8.150 nan 0.000 0.495 158 G N -0.820 107.969 108.800 -0.018 0.000 2.154 158 G HA2 -0.141 3.724 3.960 -0.159 0.000 0.186 158 G HA3 -0.141 3.724 3.960 -0.159 0.000 0.186 158 G C -0.005 174.903 174.900 0.013 0.000 1.000 158 G CA -0.053 45.044 45.100 -0.004 0.000 0.664 158 G HN 0.350 nan 8.290 nan 0.000 0.513 159 I N 2.205 122.787 120.570 0.020 0.000 2.371 159 I HA 0.289 4.364 4.170 -0.159 0.000 0.290 159 I C -1.749 174.387 176.117 0.033 0.000 1.028 159 I CA -2.162 59.168 61.300 0.050 0.000 1.345 159 I CB 1.210 39.262 38.000 0.087 0.000 1.407 159 I HN -0.120 nan 8.210 nan 0.000 0.501 160 P HA 0.037 nan 4.420 nan 0.000 0.268 160 P C 0.631 177.955 177.300 0.041 0.000 1.205 160 P CA 0.079 63.196 63.100 0.028 0.000 0.771 160 P CB 0.800 32.517 31.700 0.027 0.000 0.858 161 S N 2.062 117.775 115.700 0.021 0.000 2.380 161 S HA -0.186 4.189 4.470 -0.159 0.000 0.229 161 S C 1.420 176.028 174.600 0.015 0.000 1.043 161 S CA 1.804 60.019 58.200 0.025 0.000 1.038 161 S CB -0.813 62.357 63.200 -0.051 0.000 0.872 161 S HN 0.646 nan 8.310 nan 0.000 0.456 162 N N 0.153 118.838 118.700 -0.025 0.000 2.449 162 N HA 0.028 4.673 4.740 -0.159 0.000 0.191 162 N C 0.591 176.080 175.510 -0.035 0.000 1.161 162 N CA 0.223 53.235 53.050 -0.063 0.000 0.863 162 N CB -0.015 38.431 38.487 -0.067 0.000 0.980 162 N HN 0.386 nan 8.380 nan 0.000 0.458 163 K N 0.211 120.636 120.400 0.042 0.000 2.374 163 K HA 0.353 4.577 4.320 -0.159 0.000 0.202 163 K C -0.177 176.540 176.600 0.196 0.000 1.040 163 K CA -0.113 56.243 56.287 0.116 0.000 1.085 163 K CB 0.954 33.531 32.500 0.128 0.000 0.873 163 K HN 0.125 nan 8.250 nan 0.000 0.539 164 I N 1.260 121.921 120.570 0.151 0.000 2.321 164 I HA 0.228 4.303 4.170 -0.159 0.000 0.291 164 I C -0.811 175.398 176.117 0.153 0.000 0.998 164 I CA -0.804 60.618 61.300 0.204 0.000 1.227 164 I CB 0.679 38.779 38.000 0.167 0.000 1.368 164 I HN -0.085 nan 8.210 nan 0.000 0.466 165 W N 6.595 127.936 121.300 0.069 0.000 2.578 165 W HA 0.663 5.219 4.660 -0.172 0.000 0.346 165 W C -0.669 175.843 176.519 -0.012 0.000 1.075 165 W CA -0.452 56.925 57.345 0.054 0.000 1.233 165 W CB 0.903 30.388 29.460 0.042 0.000 1.358 165 W HN 0.111 nan 8.180 nan 0.000 0.574 166 L N 2.437 123.801 121.223 0.235 0.000 2.334 166 L HA 0.467 4.711 4.340 -0.159 0.000 0.276 166 L C -0.748 176.203 176.870 0.135 0.000 1.014 166 L CA -0.841 54.059 54.840 0.100 0.000 0.815 166 L CB 1.768 43.833 42.059 0.010 0.000 1.268 166 L HN 0.286 nan 8.230 nan 0.000 0.428 167 D N 3.419 123.865 120.400 0.078 0.000 2.757 167 D HA 0.283 4.828 4.640 -0.159 0.000 0.249 167 D C -2.030 174.299 176.300 0.048 0.000 1.168 167 D CA -1.848 52.187 54.000 0.057 0.000 0.870 167 D CB 2.903 43.713 40.800 0.017 0.000 1.411 167 D HN 0.140 nan 8.370 nan 0.000 0.525 168 P HA 0.059 nan 4.420 nan 0.000 0.228 168 P C 0.712 178.078 177.300 0.111 0.000 1.151 168 P CA 0.820 63.946 63.100 0.044 0.000 0.770 168 P CB 0.125 31.827 31.700 0.004 0.000 0.786 169 G N 0.835 109.683 108.800 0.081 0.000 2.353 169 G HA2 -0.205 3.659 3.960 -0.159 0.000 0.294 169 G HA3 -0.205 3.659 3.960 -0.159 0.000 0.294 169 G C -0.047 174.984 174.900 0.217 0.000 1.077 169 G CA -0.585 44.585 45.100 0.117 0.000 1.098 169 G HN 0.198 nan 8.290 nan 0.000 0.511 170 I N 0.263 120.910 120.570 0.129 0.000 2.618 170 I HA 0.385 4.460 4.170 -0.159 0.000 0.284 170 I C 1.707 177.881 176.117 0.095 0.000 1.146 170 I CA 1.584 62.916 61.300 0.053 0.000 1.425 170 I CB 0.297 38.262 38.000 -0.058 0.000 1.383 170 I HN 1.419 nan 8.210 nan 0.000 0.562 171 G N 5.738 114.528 108.800 -0.018 0.000 2.176 171 G HA2 -0.233 3.631 3.960 -0.159 0.000 0.232 171 G HA3 -0.233 3.631 3.960 -0.159 0.000 0.232 171 G C -0.110 174.437 174.900 -0.589 0.000 0.986 171 G CA -0.530 44.405 45.100 -0.276 0.000 0.643 171 G HN 0.401 nan 8.290 nan 0.000 0.522 172 F N -0.126 119.784 119.950 -0.068 0.000 2.529 172 F HA 0.663 5.100 4.527 -0.152 0.000 0.320 172 F C 1.020 176.756 175.800 -0.107 0.000 1.118 172 F CA -0.211 57.716 58.000 -0.122 0.000 0.915 172 F CB 2.090 40.951 39.000 -0.232 0.000 1.161 172 F HN 0.903 nan 8.300 nan 0.000 0.445 173 A N 2.178 125.036 122.820 0.063 0.000 2.744 173 A HA -0.258 3.967 4.320 -0.159 0.000 0.300 173 A C -0.056 177.559 177.584 0.052 0.000 1.512 173 A CA 1.238 53.299 52.037 0.040 0.000 0.851 173 A CB -2.022 16.982 19.000 0.007 0.000 0.987 173 A HN 0.675 nan 8.150 nan 0.000 0.507 174 K N -0.300 120.131 120.400 0.052 0.000 2.468 174 K HA 0.520 4.744 4.320 -0.159 0.000 0.252 174 K C 0.399 177.029 176.600 0.051 0.000 0.932 174 K CA -0.064 56.265 56.287 0.069 0.000 0.794 174 K CB 1.878 34.435 32.500 0.096 0.000 1.241 174 K HN 0.494 nan 8.250 nan 0.000 0.428 175 T N -1.177 113.410 114.554 0.054 0.000 2.788 175 T HA 0.190 4.445 4.350 -0.159 0.000 0.287 175 T C 1.252 175.990 174.700 0.064 0.000 1.007 175 T CA -0.463 61.666 62.100 0.047 0.000 1.005 175 T CB 0.909 69.803 68.868 0.043 0.000 1.012 175 T HN 0.550 nan 8.240 nan 0.000 0.530 176 R N 0.397 120.933 120.500 0.060 0.000 2.103 176 R HA -0.140 4.104 4.340 -0.159 0.000 0.242 176 R C 2.515 178.877 176.300 0.103 0.000 1.142 176 R CA 1.670 57.820 56.100 0.084 0.000 0.960 176 R CB -0.442 29.886 30.300 0.047 0.000 0.858 176 R HN 0.661 nan 8.270 nan 0.000 0.439 177 N N 0.687 119.431 118.700 0.073 0.000 2.216 177 N HA -0.142 4.503 4.740 -0.159 0.000 0.183 177 N C 1.411 176.966 175.510 0.076 0.000 1.017 177 N CA 1.077 54.169 53.050 0.070 0.000 0.861 177 N CB 0.176 38.693 38.487 0.049 0.000 0.986 177 N HN 0.373 nan 8.380 nan 0.000 0.428 178 E N 0.672 120.914 120.200 0.071 0.000 2.072 178 E HA -0.130 4.124 4.350 -0.159 0.000 0.191 178 E C 1.586 178.223 176.600 0.062 0.000 0.985 178 E CA 0.812 57.251 56.400 0.065 0.000 0.801 178 E CB 0.037 29.778 29.700 0.069 0.000 0.750 178 E HN 0.449 nan 8.360 nan 0.000 0.452 179 E N 0.599 120.845 120.200 0.076 0.000 2.150 179 E HA -0.130 4.125 4.350 -0.159 0.000 0.193 179 E C 2.063 178.683 176.600 0.034 0.000 0.985 179 E CA 0.734 57.148 56.400 0.024 0.000 0.814 179 E CB -0.056 29.674 29.700 0.050 0.000 0.752 179 E HN 0.187 nan 8.360 nan 0.000 0.466 180 A N 1.458 124.393 122.820 0.191 0.000 1.969 180 A HA -0.218 4.006 4.320 -0.159 0.000 0.218 180 A C 2.058 179.713 177.584 0.118 0.000 1.169 180 A CA 1.574 53.759 52.037 0.247 0.000 0.635 180 A CB -0.278 18.846 19.000 0.207 0.000 0.810 180 A HN 0.124 nan 8.150 nan 0.000 0.445 181 E N -0.090 120.157 120.200 0.077 0.000 2.047 181 E HA -0.104 4.151 4.350 -0.159 0.000 0.191 181 E C 1.820 178.440 176.600 0.033 0.000 0.987 181 E CA 1.503 57.934 56.400 0.052 0.000 0.799 181 E CB -0.383 29.342 29.700 0.041 0.000 0.752 181 E HN 0.208 nan 8.360 nan 0.000 0.449 182 V N 0.662 120.581 119.914 0.008 0.000 2.332 182 V HA -0.255 3.769 4.120 -0.159 0.000 0.248 182 V C 2.240 178.322 176.094 -0.020 0.000 1.055 182 V CA 1.761 64.049 62.300 -0.020 0.000 1.038 182 V CB -0.434 31.361 31.823 -0.046 0.000 0.651 182 V HN 0.415 nan 8.190 nan 0.000 0.450 183 M N -0.619 118.955 119.600 -0.043 0.000 2.557 183 M HA 0.067 4.452 4.480 -0.159 0.000 0.259 183 M C 1.931 178.327 176.300 0.160 0.000 1.086 183 M CA 1.341 56.642 55.300 0.002 0.000 1.096 183 M CB -0.943 31.572 32.600 -0.142 0.000 1.424 183 M HN 0.404 nan 8.290 nan 0.000 0.488 184 A N -0.027 122.867 122.820 0.124 0.000 2.308 184 A HA 0.132 4.357 4.320 -0.159 0.000 0.217 184 A C 1.412 179.064 177.584 0.112 0.000 1.216 184 A CA 0.120 52.248 52.037 0.153 0.000 0.864 184 A CB 0.114 19.178 19.000 0.107 0.000 0.902 184 A HN 0.421 nan 8.150 nan 0.000 0.499 185 R N -0.308 120.236 120.500 0.073 0.000 2.661 185 R HA 0.316 4.561 4.340 -0.159 0.000 0.429 185 R C 0.192 176.501 176.300 0.015 0.000 1.044 185 R CA -0.158 55.964 56.100 0.036 0.000 1.065 185 R CB -0.002 30.312 30.300 0.023 0.000 1.377 185 R HN 0.332 nan 8.270 nan 0.000 0.600 186 L N 1.351 122.584 121.223 0.016 0.000 2.191 186 L HA -0.222 4.023 4.340 -0.159 0.000 0.212 186 L C 2.085 178.943 176.870 -0.020 0.000 1.103 186 L CA 1.569 56.405 54.840 -0.006 0.000 0.769 186 L CB -0.408 41.641 42.059 -0.016 0.000 0.908 186 L HN 0.372 nan 8.230 nan 0.000 0.438 187 D N 0.269 120.651 120.400 -0.031 0.000 2.182 187 D HA -0.267 4.278 4.640 -0.159 0.000 0.201 187 D C 1.470 177.762 176.300 -0.012 0.000 0.986 187 D CA 1.386 55.368 54.000 -0.030 0.000 0.847 187 D CB -0.277 40.502 40.800 -0.034 0.000 0.942 187 D HN 0.499 nan 8.370 nan 0.000 0.467 188 E N -0.189 120.007 120.200 -0.006 0.000 2.208 188 E HA -0.070 4.184 4.350 -0.159 0.000 0.193 188 E C 2.085 178.688 176.600 0.005 0.000 0.988 188 E CA 0.122 56.522 56.400 -0.001 0.000 0.828 188 E CB 0.032 29.730 29.700 -0.002 0.000 0.763 188 E HN 0.178 nan 8.360 nan 0.000 0.478 189 L N 0.374 121.599 121.223 0.004 0.000 2.095 189 L HA -0.077 4.168 4.340 -0.159 0.000 0.204 189 L C 2.144 179.035 176.870 0.035 0.000 1.080 189 L CA 1.108 55.958 54.840 0.017 0.000 0.759 189 L CB -0.166 41.898 42.059 0.009 0.000 0.914 189 L HN -0.086 nan 8.230 nan 0.000 0.439 190 V N 0.425 120.351 119.914 0.020 0.000 2.332 190 V HA -0.307 3.718 4.120 -0.159 0.000 0.248 190 V C 2.744 178.845 176.094 0.012 0.000 1.055 190 V CA 1.605 63.914 62.300 0.016 0.000 1.038 190 V CB -1.474 30.347 31.823 -0.003 0.000 0.651 190 V HN 0.577 nan 8.190 nan 0.000 0.450 191 A N 0.654 123.479 122.820 0.007 0.000 2.186 191 A HA -0.213 4.012 4.320 -0.159 0.000 0.219 191 A C 2.295 179.884 177.584 0.008 0.000 1.159 191 A CA 2.058 54.096 52.037 0.002 0.000 0.680 191 A CB -0.882 18.119 19.000 0.001 0.000 0.787 191 A HN 0.697 nan 8.150 nan 0.000 0.467 192 T N -3.748 110.831 114.554 0.043 0.000 3.160 192 T HA 0.111 4.365 4.350 -0.159 0.000 0.257 192 T C 0.661 175.360 174.700 -0.002 0.000 1.147 192 T CA 0.851 63.000 62.100 0.082 0.000 1.064 192 T CB -0.396 68.598 68.868 0.209 0.000 0.949 192 T HN 0.650 nan 8.240 nan 0.000 0.526 193 E N -1.142 119.035 120.200 -0.040 0.000 3.916 193 E HA -0.202 4.053 4.350 -0.159 0.000 0.331 193 E C -0.891 175.592 176.600 -0.194 0.000 0.729 193 E CA 0.681 57.002 56.400 -0.132 0.000 1.222 193 E CB -1.822 27.767 29.700 -0.185 0.000 1.633 193 E HN 0.704 nan 8.360 nan 0.000 0.437 194 Y N 1.107 121.354 120.300 -0.089 0.000 2.304 194 Y HA 0.253 4.687 4.550 -0.194 0.000 0.327 194 Y C -1.687 174.101 175.900 -0.188 0.000 1.209 194 Y CA -1.948 56.071 58.100 -0.136 0.000 1.299 194 Y CB 0.279 38.693 38.460 -0.078 0.000 1.249 194 Y HN -0.127 nan 8.280 nan 0.000 0.519 195 P HA 0.049 nan 4.420 nan 0.000 0.271 195 P C -0.916 176.362 177.300 -0.037 0.000 1.220 195 P CA 0.083 62.941 63.100 -0.404 0.000 0.768 195 P CB 1.014 31.961 31.700 -1.255 0.000 0.848 196 V N 5.367 125.362 119.914 0.135 0.000 2.394 196 V HA 0.181 4.206 4.120 -0.159 0.000 0.282 196 V C 0.526 176.840 176.094 0.367 0.000 1.031 196 V CA -0.679 61.773 62.300 0.254 0.000 0.881 196 V CB 1.223 33.123 31.823 0.130 0.000 0.982 196 V HN 0.434 nan 8.190 nan 0.000 0.451 197 L N 6.532 127.966 121.223 0.351 0.000 2.264 197 L HA 0.573 4.817 4.340 -0.159 0.000 0.289 197 L C -0.625 176.296 176.870 0.086 0.000 1.044 197 L CA -0.072 54.872 54.840 0.173 0.000 0.807 197 L CB 1.181 43.247 42.059 0.012 0.000 1.192 197 L HN 0.602 nan 8.230 nan 0.000 0.425 198 L N 5.928 127.190 121.223 0.065 0.000 2.292 198 L HA 0.763 5.007 4.340 -0.159 0.000 0.284 198 L C -0.247 176.636 176.870 0.020 0.000 1.065 198 L CA 0.014 54.880 54.840 0.043 0.000 0.806 198 L CB 1.216 43.307 42.059 0.053 0.000 1.175 198 L HN 0.778 nan 8.230 nan 0.000 0.431 199 A N 2.656 125.487 122.820 0.017 0.000 2.815 199 A HA 0.506 4.731 4.320 -0.159 0.000 0.318 199 A C 0.353 177.961 177.584 0.040 0.000 1.186 199 A CA 0.245 52.290 52.037 0.014 0.000 0.754 199 A CB 0.191 19.191 19.000 -0.000 0.000 1.151 199 A HN 0.826 nan 8.150 nan 0.000 0.452 200 T N -2.313 112.270 114.554 0.049 0.000 2.975 200 T HA 0.189 4.443 4.350 -0.159 0.000 0.257 200 T C 0.929 175.697 174.700 0.113 0.000 1.003 200 T CA 0.643 62.788 62.100 0.076 0.000 0.932 200 T CB -0.160 68.758 68.868 0.083 0.000 1.087 200 T HN 0.763 nan 8.240 nan 0.000 0.512 201 S N 2.342 118.106 115.700 0.107 0.000 3.361 201 S HA -0.017 4.358 4.470 -0.159 0.000 0.396 201 S C 0.860 175.608 174.600 0.248 0.000 1.165 201 S CA 0.326 58.630 58.200 0.175 0.000 1.192 201 S CB -0.781 62.508 63.200 0.148 0.000 0.843 201 S HN 0.618 nan 8.310 nan 0.000 0.528 202 R N 0.994 121.579 120.500 0.141 0.000 3.953 202 R HA -0.165 4.080 4.340 -0.159 0.000 0.340 202 R C 0.023 176.340 176.300 0.028 0.000 1.195 202 R CA 1.304 57.427 56.100 0.039 0.000 0.929 202 R CB -1.743 28.502 30.300 -0.091 0.000 1.402 202 R HN 0.609 nan 8.270 nan 0.000 0.540 203 K N 0.442 120.884 120.400 0.070 0.000 2.117 203 K HA 0.194 4.419 4.320 -0.159 0.000 0.240 203 K C 1.331 177.949 176.600 0.030 0.000 1.031 203 K CA -0.614 55.700 56.287 0.046 0.000 0.909 203 K CB 0.373 32.913 32.500 0.067 0.000 1.097 203 K HN 0.051 nan 8.250 nan 0.000 0.492 204 R N 0.491 120.997 120.500 0.009 0.000 2.103 204 R HA -0.206 4.039 4.340 -0.159 0.000 0.242 204 R C 2.021 178.330 176.300 0.016 0.000 1.142 204 R CA 1.697 57.792 56.100 -0.007 0.000 0.960 204 R CB -0.281 30.010 30.300 -0.015 0.000 0.858 204 R HN 0.645 nan 8.270 nan 0.000 0.439 205 F N 1.382 121.304 119.950 -0.047 0.000 2.161 205 F HA -0.221 4.212 4.527 -0.156 0.000 0.300 205 F C 2.407 178.184 175.800 -0.038 0.000 1.089 205 F CA 2.208 60.187 58.000 -0.034 0.000 1.282 205 F CB -0.349 38.641 39.000 -0.016 0.000 1.010 205 F HN 0.179 nan 8.300 nan 0.000 0.485 206 T N -2.495 112.105 114.554 0.077 0.000 2.985 206 T HA -0.113 4.142 4.350 -0.159 0.000 0.266 206 T C 2.033 176.660 174.700 -0.120 0.000 1.076 206 T CA 1.086 63.178 62.100 -0.013 0.000 1.135 206 T CB -0.416 68.490 68.868 0.063 0.000 0.890 206 T HN 0.312 nan 8.240 nan 0.000 0.480 207 K N 1.170 121.498 120.400 -0.120 0.000 2.057 207 K HA -0.073 4.152 4.320 -0.159 0.000 0.206 207 K C 2.240 178.718 176.600 -0.203 0.000 1.050 207 K CA 1.446 57.632 56.287 -0.170 0.000 0.935 207 K CB -0.058 32.359 32.500 -0.138 0.000 0.715 207 K HN 0.489 nan 8.250 nan 0.000 0.439 208 E N -0.075 119.997 120.200 -0.213 0.000 2.358 208 E HA -0.090 4.164 4.350 -0.159 0.000 0.195 208 E C 1.873 178.315 176.600 -0.263 0.000 1.010 208 E CA 0.555 56.819 56.400 -0.227 0.000 0.856 208 E CB 0.081 29.646 29.700 -0.224 0.000 0.795 208 E HN 0.358 nan 8.360 nan 0.000 0.504 209 M N -0.052 119.359 119.600 -0.315 0.000 2.175 209 M HA -0.109 4.276 4.480 -0.159 0.000 0.264 209 M C 2.221 178.433 176.300 -0.147 0.000 1.063 209 M CA 1.116 56.259 55.300 -0.263 0.000 1.119 209 M CB -0.025 32.433 32.600 -0.237 0.000 1.377 209 M HN 0.159 nan 8.290 nan 0.000 0.415 210 M N -0.711 118.803 119.600 -0.144 0.000 2.229 210 M HA -0.030 4.355 4.480 -0.159 0.000 0.264 210 M C 1.675 177.973 176.300 -0.003 0.000 1.063 210 M CA 1.655 56.896 55.300 -0.098 0.000 1.114 210 M CB -0.912 31.532 32.600 -0.259 0.000 1.387 210 M HN 0.584 nan 8.290 nan 0.000 0.420 211 G N 0.213 108.981 108.800 -0.055 0.000 2.175 211 G HA2 -0.279 3.586 3.960 -0.159 0.000 0.244 211 G HA3 -0.279 3.586 3.960 -0.159 0.000 0.244 211 G C -0.058 174.919 174.900 0.130 0.000 0.982 211 G CA 0.610 45.726 45.100 0.028 0.000 0.641 211 G HN 0.579 nan 8.290 nan 0.000 0.527 212 Y N -1.815 118.453 120.300 -0.053 0.000 2.818 212 Y HA 0.762 5.217 4.550 -0.158 0.000 0.322 212 Y C -0.483 175.393 175.900 -0.040 0.000 1.323 212 Y CA -1.622 56.453 58.100 -0.042 0.000 1.090 212 Y CB 0.406 38.846 38.460 -0.034 0.000 1.328 212 Y HN -0.051 nan 8.280 nan 0.000 0.482 213 D N 1.710 122.152 120.400 0.072 0.000 2.558 213 D HA 0.212 4.757 4.640 -0.159 0.000 0.221 213 D C -0.177 176.056 176.300 -0.112 0.000 1.143 213 D CA 0.096 54.071 54.000 -0.041 0.000 1.010 213 D CB -0.183 40.633 40.800 0.027 0.000 1.068 213 D HN 0.810 nan 8.370 nan 0.000 0.511 214 T N -0.328 113.994 114.554 -0.387 0.000 2.828 214 T HA 0.382 4.637 4.350 -0.159 0.000 0.290 214 T C 0.793 175.395 174.700 -0.164 0.000 1.019 214 T CA -0.769 61.105 62.100 -0.377 0.000 1.031 214 T CB 1.177 69.702 68.868 -0.572 0.000 1.001 214 T HN 0.278 nan 8.240 nan 0.000 0.531 215 T N -0.384 114.112 114.554 -0.098 0.000 2.849 215 T HA 0.379 4.634 4.350 -0.159 0.000 0.284 215 T C -1.777 172.866 174.700 -0.095 0.000 1.004 215 T CA -1.632 60.425 62.100 -0.071 0.000 1.021 215 T CB 0.558 69.404 68.868 -0.037 0.000 1.013 215 T HN 0.358 nan 8.240 nan 0.000 0.527 216 P HA -0.147 nan 4.420 nan 0.000 0.214 216 P C 1.818 179.049 177.300 -0.115 0.000 1.169 216 P CA 0.797 63.825 63.100 -0.121 0.000 0.908 216 P CB -0.245 31.369 31.700 -0.143 0.000 0.791 217 V N 0.191 120.048 119.914 -0.095 0.000 2.380 217 V HA -0.268 3.757 4.120 -0.159 0.000 0.251 217 V C 2.062 178.127 176.094 -0.048 0.000 1.063 217 V CA 1.864 64.124 62.300 -0.067 0.000 1.055 217 V CB -1.322 30.474 31.823 -0.046 0.000 0.657 217 V HN 0.261 nan 8.190 nan 0.000 0.455 218 E N -0.222 119.946 120.200 -0.054 0.000 2.401 218 E HA -0.187 4.068 4.350 -0.159 0.000 0.199 218 E C 2.016 178.579 176.600 -0.062 0.000 1.023 218 E CA 0.588 56.959 56.400 -0.047 0.000 0.859 218 E CB -0.157 29.507 29.700 -0.060 0.000 0.780 218 E HN 0.613 nan 8.360 nan 0.000 0.523 219 R N 0.532 120.991 120.500 -0.069 0.000 2.317 219 R HA 0.010 4.254 4.340 -0.159 0.000 0.208 219 R C 1.008 177.300 176.300 -0.012 0.000 0.914 219 R CA 0.083 56.150 56.100 -0.056 0.000 1.060 219 R CB 0.248 30.510 30.300 -0.064 0.000 1.015 219 R HN 0.052 nan 8.270 nan 0.000 0.498 220 D N 1.625 122.023 120.400 -0.004 0.000 2.117 220 D HA -0.158 4.387 4.640 -0.159 0.000 0.197 220 D C 1.401 177.717 176.300 0.026 0.000 0.987 220 D CA 1.360 55.373 54.000 0.022 0.000 0.829 220 D CB 0.116 40.929 40.800 0.021 0.000 0.961 220 D HN 0.205 nan 8.370 nan 0.000 0.460 221 E N 0.027 120.236 120.200 0.015 0.000 2.110 221 E HA -0.116 4.139 4.350 -0.159 0.000 0.193 221 E C 2.284 178.897 176.600 0.022 0.000 0.988 221 E CA 0.765 57.176 56.400 0.019 0.000 0.804 221 E CB -0.096 29.613 29.700 0.015 0.000 0.745 221 E HN 0.312 nan 8.360 nan 0.000 0.458 222 V N -1.952 117.970 119.914 0.013 0.000 2.719 222 V HA -0.095 3.930 4.120 -0.159 0.000 0.252 222 V C 1.964 178.088 176.094 0.048 0.000 1.065 222 V CA 1.579 63.888 62.300 0.016 0.000 1.086 222 V CB -0.819 30.994 31.823 -0.016 0.000 0.700 222 V HN 0.108 nan 8.190 nan 0.000 0.467 223 T N 1.527 116.114 114.554 0.055 0.000 2.708 223 T HA -0.061 4.194 4.350 -0.159 0.000 0.266 223 T C 2.192 176.939 174.700 0.078 0.000 1.037 223 T CA 2.015 64.164 62.100 0.081 0.000 1.146 223 T CB -0.542 68.377 68.868 0.085 0.000 0.865 223 T HN 0.686 nan 8.240 nan 0.000 0.435 224 A N 1.379 124.237 122.820 0.063 0.000 1.978 224 A HA 0.091 4.316 4.320 -0.159 0.000 0.220 224 A C 2.592 180.220 177.584 0.073 0.000 1.170 224 A CA 1.859 53.932 52.037 0.061 0.000 0.636 224 A CB -0.986 18.042 19.000 0.047 0.000 0.810 224 A HN 0.517 nan 8.150 nan 0.000 0.448 225 A N -0.181 122.681 122.820 0.070 0.000 1.898 225 A HA -0.094 4.130 4.320 -0.159 0.000 0.216 225 A C 2.450 180.108 177.584 0.124 0.000 1.181 225 A CA 2.450 54.534 52.037 0.078 0.000 0.620 225 A CB -1.400 17.628 19.000 0.045 0.000 0.819 225 A HN 0.776 nan 8.150 nan 0.000 0.442 226 T N -3.116 111.515 114.554 0.130 0.000 2.788 226 T HA -0.140 4.115 4.350 -0.159 0.000 0.268 226 T C 1.817 176.627 174.700 0.183 0.000 1.044 226 T CA 2.057 64.265 62.100 0.181 0.000 1.139 226 T CB -1.030 67.936 68.868 0.163 0.000 0.867 226 T HN 0.314 nan 8.240 nan 0.000 0.454 227 T N 2.249 116.880 114.554 0.128 0.000 2.652 227 T HA 0.032 4.286 4.350 -0.159 0.000 0.267 227 T C 2.489 177.255 174.700 0.110 0.000 1.039 227 T CA 1.548 63.710 62.100 0.102 0.000 1.153 227 T CB -0.957 67.957 68.868 0.078 0.000 0.863 227 T HN 0.611 nan 8.240 nan 0.000 0.428 228 A N 0.603 123.494 122.820 0.118 0.000 1.865 228 A HA -0.142 4.083 4.320 -0.159 0.000 0.217 228 A C 2.129 179.795 177.584 0.138 0.000 1.191 228 A CA 1.960 54.066 52.037 0.114 0.000 0.623 228 A CB -1.238 17.829 19.000 0.111 0.000 0.826 228 A HN 0.606 nan 8.150 nan 0.000 0.444 229 Y N 0.854 121.181 120.300 0.045 0.000 2.165 229 Y HA -0.117 4.338 4.550 -0.159 0.000 0.286 229 Y C 2.452 178.375 175.900 0.038 0.000 1.155 229 Y CA 1.630 59.756 58.100 0.042 0.000 1.164 229 Y CB -0.766 37.725 38.460 0.051 0.000 0.978 229 Y HN 0.223 nan 8.280 nan 0.000 0.513 230 G N 0.286 109.131 108.800 0.075 0.000 2.404 230 G HA2 -0.242 3.623 3.960 -0.159 0.000 0.215 230 G HA3 -0.242 3.623 3.960 -0.159 0.000 0.215 230 G C 1.742 176.616 174.900 -0.042 0.000 1.174 230 G CA 1.207 46.296 45.100 -0.017 0.000 0.780 230 G HN 0.493 nan 8.290 nan 0.000 0.537 231 I N 0.677 121.253 120.570 0.010 0.000 2.335 231 I HA -0.216 3.858 4.170 -0.159 0.000 0.251 231 I C 2.812 178.917 176.117 -0.020 0.000 1.129 231 I CA 1.107 62.416 61.300 0.015 0.000 1.402 231 I CB -0.130 37.895 38.000 0.042 0.000 1.069 231 I HN 0.195 nan 8.210 nan 0.000 0.424 232 M N -0.450 119.116 119.600 -0.056 0.000 2.419 232 M HA -0.116 4.269 4.480 -0.159 0.000 0.264 232 M C 1.735 177.951 176.300 -0.139 0.000 1.082 232 M CA 1.124 56.374 55.300 -0.083 0.000 1.119 232 M CB -0.199 32.357 32.600 -0.073 0.000 1.398 232 M HN -0.055 nan 8.290 nan 0.000 0.453 233 K N 0.014 120.294 120.400 -0.200 0.000 2.426 233 K HA 0.142 4.366 4.320 -0.159 0.000 0.193 233 K C 1.032 177.575 176.600 -0.095 0.000 1.028 233 K CA 0.666 56.836 56.287 -0.195 0.000 1.047 233 K CB 0.013 32.342 32.500 -0.286 0.000 0.821 233 K HN 0.437 nan 8.250 nan 0.000 0.513 234 G N -0.544 108.221 108.800 -0.058 0.000 2.184 234 G HA2 -0.209 3.655 3.960 -0.159 0.000 0.206 234 G HA3 -0.209 3.655 3.960 -0.159 0.000 0.206 234 G C -0.067 174.837 174.900 0.007 0.000 0.995 234 G CA -0.043 45.045 45.100 -0.020 0.000 0.651 234 G HN 0.082 nan 8.290 nan 0.000 0.511 235 V N 1.354 121.278 119.914 0.016 0.000 2.788 235 V HA 0.137 4.162 4.120 -0.159 0.000 0.307 235 V C 1.796 177.949 176.094 0.098 0.000 1.069 235 V CA 0.808 63.146 62.300 0.064 0.000 1.173 235 V CB 1.111 32.969 31.823 0.059 0.000 0.925 235 V HN 0.431 nan 8.190 nan 0.000 0.492 236 R N 2.532 123.133 120.500 0.169 0.000 2.308 236 R HA 0.437 4.682 4.340 -0.159 0.000 0.202 236 R C 0.212 176.695 176.300 0.305 0.000 0.898 236 R CA 0.649 56.873 56.100 0.208 0.000 1.046 236 R CB 0.782 31.163 30.300 0.135 0.000 1.026 236 R HN 0.743 nan 8.270 nan 0.000 0.512 237 A N 0.660 123.658 122.820 0.296 0.000 2.587 237 A HA 0.587 4.812 4.320 -0.159 0.000 0.293 237 A C -1.041 176.584 177.584 0.068 0.000 1.087 237 A CA -0.654 51.471 52.037 0.146 0.000 0.692 237 A CB 1.863 20.849 19.000 -0.024 0.000 1.291 237 A HN -0.030 nan 8.150 nan 0.000 0.407 238 V N -1.199 118.723 119.914 0.013 0.000 2.760 238 V HA 0.821 4.845 4.120 -0.159 0.000 0.309 238 V C -0.491 175.579 176.094 -0.041 0.000 1.077 238 V CA -0.814 61.489 62.300 0.004 0.000 0.910 238 V CB 1.606 33.445 31.823 0.028 0.000 1.008 238 V HN 1.063 nan 8.190 nan 0.000 0.424 239 R N 3.443 123.910 120.500 -0.055 0.000 2.207 239 R HA 0.803 5.048 4.340 -0.159 0.000 0.334 239 R C -0.830 175.409 176.300 -0.101 0.000 1.013 239 R CA -0.202 55.841 56.100 -0.094 0.000 0.858 239 R CB 1.518 31.755 30.300 -0.104 0.000 1.094 239 R HN 1.251 nan 8.270 nan 0.000 0.457 240 V N 1.057 120.897 119.914 -0.123 0.000 3.114 240 V HA 0.393 4.417 4.120 -0.159 0.000 0.308 240 V C -0.187 175.800 176.094 -0.178 0.000 1.168 240 V CA -0.726 61.498 62.300 -0.127 0.000 1.015 240 V CB 2.032 33.842 31.823 -0.021 0.000 1.050 240 V HN 0.892 nan 8.190 nan 0.000 0.433 241 H N 0.782 119.854 119.070 0.004 0.000 2.355 241 H HA 0.212 4.674 4.556 -0.157 0.000 0.303 241 H C 1.165 176.493 175.328 0.001 0.000 1.061 241 H CA 1.592 57.641 56.048 0.001 0.000 1.368 241 H CB 0.190 29.953 29.762 0.001 0.000 1.412 241 H HN 0.697 nan 8.280 nan 0.000 0.523 242 N N 1.309 120.091 118.700 0.137 0.000 2.482 242 N HA 0.000 4.645 4.740 -0.159 0.000 0.242 242 N C 0.796 176.331 175.510 0.042 0.000 1.100 242 N CA 0.049 53.143 53.050 0.073 0.000 0.946 242 N CB 0.773 39.297 38.487 0.061 0.000 1.227 242 N HN 0.025 nan 8.380 nan 0.000 0.508 243 V N 3.533 123.464 119.914 0.027 0.000 2.229 243 V HA -0.200 3.825 4.120 -0.159 0.000 0.243 243 V C 2.234 178.336 176.094 0.014 0.000 1.042 243 V CA 1.753 64.060 62.300 0.012 0.000 1.000 243 V CB -0.663 31.162 31.823 0.003 0.000 0.637 243 V HN 0.692 nan 8.190 nan 0.000 0.446 244 E N -0.239 119.968 120.200 0.012 0.000 2.065 244 E HA -0.318 3.937 4.350 -0.159 0.000 0.201 244 E C 2.161 178.770 176.600 0.014 0.000 1.016 244 E CA 2.092 58.498 56.400 0.010 0.000 0.818 244 E CB -0.242 29.463 29.700 0.007 0.000 0.749 244 E HN 0.377 nan 8.360 nan 0.000 0.453 245 L N 1.321 122.555 121.223 0.018 0.000 2.012 245 L HA -0.194 4.051 4.340 -0.159 0.000 0.210 245 L C 1.610 178.495 176.870 0.025 0.000 1.073 245 L CA 2.209 57.061 54.840 0.021 0.000 0.748 245 L CB -0.691 41.383 42.059 0.025 0.000 0.891 245 L HN 0.134 nan 8.230 nan 0.000 0.431 246 N N -0.469 118.248 118.700 0.029 0.000 2.216 246 N HA -0.063 4.581 4.740 -0.159 0.000 0.183 246 N C 1.856 177.384 175.510 0.029 0.000 1.017 246 N CA 1.258 54.327 53.050 0.032 0.000 0.861 246 N CB -0.376 38.131 38.487 0.032 0.000 0.986 246 N HN 0.500 nan 8.380 nan 0.000 0.428 247 A N 1.401 124.235 122.820 0.023 0.000 1.865 247 A HA -0.210 4.015 4.320 -0.159 0.000 0.217 247 A C 1.980 179.578 177.584 0.025 0.000 1.191 247 A CA 1.661 53.712 52.037 0.022 0.000 0.623 247 A CB -0.418 18.591 19.000 0.015 0.000 0.826 247 A HN 0.208 nan 8.150 nan 0.000 0.444 248 K N -0.915 119.496 120.400 0.019 0.000 2.155 248 K HA 0.066 4.291 4.320 -0.159 0.000 0.203 248 K C 1.854 178.465 176.600 0.019 0.000 1.052 248 K CA 0.687 56.982 56.287 0.014 0.000 0.948 248 K CB -0.157 32.346 32.500 0.006 0.000 0.728 248 K HN 0.314 nan 8.250 nan 0.000 0.448 249 L N 0.931 122.169 121.223 0.026 0.000 2.072 249 L HA -0.011 4.233 4.340 -0.159 0.000 0.205 249 L C 2.175 179.072 176.870 0.045 0.000 1.079 249 L CA 1.670 56.529 54.840 0.033 0.000 0.752 249 L CB -1.125 40.957 42.059 0.038 0.000 0.906 249 L HN 0.120 nan 8.230 nan 0.000 0.436 250 A N -0.360 122.489 122.820 0.048 0.000 1.902 250 A HA -0.256 3.969 4.320 -0.159 0.000 0.217 250 A C 2.412 180.037 177.584 0.069 0.000 1.181 250 A CA 1.807 53.879 52.037 0.059 0.000 0.623 250 A CB -0.482 18.551 19.000 0.055 0.000 0.818 250 A HN 0.428 nan 8.150 nan 0.000 0.443 251 K N -0.590 119.846 120.400 0.061 0.000 2.020 251 K HA -0.168 4.057 4.320 -0.159 0.000 0.212 251 K C 2.063 178.725 176.600 0.103 0.000 1.050 251 K CA 1.711 58.043 56.287 0.075 0.000 0.929 251 K CB -0.639 31.889 32.500 0.048 0.000 0.714 251 K HN 0.383 nan 8.250 nan 0.000 0.443 252 G N 1.642 110.478 108.800 0.060 0.000 2.446 252 G HA2 -0.221 3.644 3.960 -0.159 0.000 0.217 252 G HA3 -0.221 3.644 3.960 -0.159 0.000 0.217 252 G C 1.487 176.467 174.900 0.134 0.000 1.168 252 G CA 0.869 46.001 45.100 0.054 0.000 0.771 252 G HN 0.227 nan 8.290 nan 0.000 0.551 253 I N 1.471 122.106 120.570 0.108 0.000 2.202 253 I HA -0.091 3.983 4.170 -0.159 0.000 0.242 253 I C 2.290 178.481 176.117 0.123 0.000 1.091 253 I CA 1.225 62.590 61.300 0.108 0.000 1.368 253 I CB -0.956 37.092 38.000 0.080 0.000 1.058 253 I HN 0.097 nan 8.210 nan 0.000 0.410 254 D N 0.780 121.253 120.400 0.120 0.000 2.116 254 D HA -0.254 4.291 4.640 -0.159 0.000 0.193 254 D C 2.050 178.427 176.300 0.129 0.000 0.998 254 D CA 1.250 55.314 54.000 0.106 0.000 0.836 254 D CB -0.582 40.279 40.800 0.103 0.000 0.951 254 D HN 0.264 nan 8.370 nan 0.000 0.449 255 F N 1.129 121.096 119.950 0.029 0.000 2.091 255 F HA -0.188 4.244 4.527 -0.159 0.000 0.299 255 F C 2.190 178.008 175.800 0.031 0.000 1.103 255 F CA 1.259 59.276 58.000 0.029 0.000 1.228 255 F CB -0.366 38.649 39.000 0.026 0.000 0.984 255 F HN -0.091 nan 8.300 nan 0.000 0.477 256 L N 0.053 121.473 121.223 0.328 0.000 2.083 256 L HA -0.230 4.014 4.340 -0.159 0.000 0.209 256 L C 2.420 179.328 176.870 0.063 0.000 1.083 256 L CA 1.625 56.590 54.840 0.208 0.000 0.752 256 L CB -0.657 41.516 42.059 0.189 0.000 0.899 256 L HN 0.068 nan 8.230 nan 0.000 0.433 257 K N -0.471 119.956 120.400 0.045 0.000 2.025 257 K HA -0.202 4.022 4.320 -0.159 0.000 0.207 257 K C 2.108 178.704 176.600 -0.007 0.000 1.049 257 K CA 1.237 57.533 56.287 0.015 0.000 0.933 257 K CB -0.104 32.408 32.500 0.020 0.000 0.714 257 K HN 0.046 nan 8.250 nan 0.000 0.438 258 E N 1.557 121.732 120.200 -0.043 0.000 2.058 258 E HA -0.229 4.026 4.350 -0.159 0.000 0.194 258 E C 1.693 178.224 176.600 -0.114 0.000 0.997 258 E CA 1.607 57.960 56.400 -0.078 0.000 0.801 258 E CB -0.332 29.292 29.700 -0.126 0.000 0.746 258 E HN 0.202 nan 8.360 nan 0.000 0.450 259 N N 0.386 118.956 118.700 -0.217 0.000 2.104 259 N HA -0.220 4.425 4.740 -0.159 0.000 0.190 259 N C 1.773 177.267 175.510 -0.025 0.000 1.024 259 N CA 1.789 54.724 53.050 -0.191 0.000 0.853 259 N CB -0.194 38.140 38.487 -0.255 0.000 1.008 259 N HN 0.328 nan 8.380 nan 0.000 0.424 260 E N -0.534 119.680 120.200 0.023 0.000 2.077 260 E HA -0.187 4.068 4.350 -0.159 0.000 0.193 260 E C 1.281 177.991 176.600 0.184 0.000 0.989 260 E CA 1.056 57.526 56.400 0.117 0.000 0.800 260 E CB -0.067 29.659 29.700 0.044 0.000 0.746 260 E HN 0.412 nan 8.360 nan 0.000 0.452 261 N N 0.647 119.411 118.700 0.106 0.000 2.106 261 N HA -0.138 4.507 4.740 -0.159 0.000 0.188 261 N C 1.681 177.289 175.510 0.163 0.000 1.029 261 N CA 1.397 54.551 53.050 0.173 0.000 0.848 261 N CB -0.634 37.944 38.487 0.152 0.000 1.007 261 N HN 0.254 nan 8.380 nan 0.000 0.423 262 A N 2.087 124.952 122.820 0.075 0.000 1.873 262 A HA -0.151 4.074 4.320 -0.159 0.000 0.218 262 A C 2.116 179.726 177.584 0.043 0.000 1.193 262 A CA 1.381 53.439 52.037 0.036 0.000 0.629 262 A CB -0.387 18.600 19.000 -0.021 0.000 0.826 262 A HN 0.169 nan 8.150 nan 0.000 0.447 263 R N -0.900 119.622 120.500 0.037 0.000 2.189 263 R HA -0.094 4.151 4.340 -0.159 0.000 0.223 263 R C 1.115 177.360 176.300 -0.091 0.000 1.092 263 R CA 1.511 57.592 56.100 -0.033 0.000 0.989 263 R CB -0.690 29.571 30.300 -0.065 0.000 0.876 263 R HN 0.779 nan 8.270 nan 0.000 0.457 264 H N -0.794 118.298 119.070 0.037 0.000 2.586 264 H HA 0.144 4.605 4.556 -0.158 0.000 0.273 264 H C 0.114 175.502 175.328 0.100 0.000 0.997 264 H CA -0.238 55.845 56.048 0.059 0.000 1.177 264 H CB 0.134 29.926 29.762 0.051 0.000 1.471 264 H HN 0.039 nan 8.280 nan 0.000 0.538 265 N N -0.079 118.724 118.700 0.172 0.000 2.735 265 N HA -0.238 4.407 4.740 -0.159 0.000 0.248 265 N C -1.082 174.524 175.510 0.160 0.000 1.083 265 N CA 0.232 53.353 53.050 0.118 0.000 0.703 265 N CB -1.350 37.182 38.487 0.074 0.000 1.005 265 N HN 0.300 nan 8.380 nan 0.000 0.550 266 F N -0.073 119.906 119.950 0.048 0.000 2.425 266 F HA 0.710 5.141 4.527 -0.160 0.000 0.331 266 F C 0.779 176.579 175.800 0.000 0.000 1.085 266 F CA -0.203 57.809 58.000 0.020 0.000 1.028 266 F CB 1.583 40.585 39.000 0.003 0.000 1.177 266 F HN -0.044 nan 8.300 nan 0.000 0.487 267 S N 0.000 115.375 115.700 -0.541 0.000 2.498 267 S HA 0.000 4.375 4.470 -0.159 0.000 0.327 267 S CA 0.000 58.011 58.200 -0.315 0.000 1.107 267 S CB 0.000 63.067 63.200 -0.221 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517