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 3log_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMSELSVATG AVSTASSSIP MPAGVNPADL AAELAAVVTE SVDEDYLLYE DATA SEQUENCE CDGQWVLAAG VQAMVELDSD ELRVIRDGVT RRQQWSGRPG AALGEAVDRL DATA SEQUENCE LLETDQAFGW VAFEFGVHRY GLQQRLAPHT PLARVFSPRT RIMVSEKEIR DATA SEQUENCE LFDAGIRHRE AIDRLLATGV REVPQSRSVD VSDDPSGFRR RVAVAVDEIA DATA SEQUENCE AGRYHKVILS RCVEVPFAID FPLTYRLGRR HNTPVRSFLL QLGGIRALGY DATA SEQUENCE SPELVTAVRA DGVVITEPLA GTRALGRGPA IDRLARDDLE SNSKEIVEHA DATA SEQUENCE ISVRSSLEEI TDIAEPGSAA VIDFMTVRER GSVQHLGSTI RARLDPSSDR DATA SEQUENCE MAALEALFPA VTASGIPKAA GVEAIFRLDE CPRGLYSGAV VMLSADGGLD DATA SEQUENCE AALTLRAAYQ VGGRTWLRAG AGIIEESEPE REFEETCEKL STLTPYLVAR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.001 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 1 M N 1.978 121.579 119.600 0.001 0.000 2.423 1 M HA 0.706 5.254 4.480 0.113 0.000 0.335 1 M C -0.318 175.988 176.300 0.009 0.000 1.177 1 M CA -0.468 54.838 55.300 0.010 0.000 1.038 1 M CB 1.992 34.601 32.600 0.015 0.000 1.641 1 M HN 0.703 nan 8.290 nan 0.000 0.455 2 S N 1.860 117.568 115.700 0.012 0.000 2.706 2 S HA 0.340 4.878 4.470 0.113 0.000 0.270 2 S C -1.539 173.068 174.600 0.012 0.000 1.163 2 S CA -0.705 57.500 58.200 0.010 0.000 1.042 2 S CB 0.846 64.052 63.200 0.009 0.000 1.079 2 S HN 0.690 nan 8.310 nan 0.000 0.474 3 E N 3.033 123.239 120.200 0.010 0.000 2.218 3 E HA 0.330 4.748 4.350 0.113 0.000 0.263 3 E C -1.112 175.493 176.600 0.007 0.000 0.879 3 E CA -0.558 55.848 56.400 0.011 0.000 0.762 3 E CB 2.247 31.954 29.700 0.012 0.000 1.166 3 E HN 0.470 nan 8.360 nan 0.000 0.415 4 L N 2.695 123.923 121.223 0.008 0.000 2.290 4 L HA 0.271 4.678 4.340 0.113 0.000 0.284 4 L C -0.180 176.693 176.870 0.005 0.000 1.078 4 L CA -0.112 54.731 54.840 0.006 0.000 0.815 4 L CB 1.114 43.177 42.059 0.006 0.000 1.162 4 L HN 0.436 nan 8.230 nan 0.000 0.435 5 S N 3.650 119.352 115.700 0.003 0.000 2.429 5 S HA 0.209 4.747 4.470 0.113 0.000 0.302 5 S C 0.923 175.524 174.600 0.002 0.000 1.115 5 S CA -0.639 57.563 58.200 0.002 0.000 1.095 5 S CB 1.507 64.707 63.200 0.001 0.000 0.987 5 S HN 0.565 nan 8.310 nan 0.000 0.474 6 V N 3.962 123.878 119.914 0.003 0.000 2.548 6 V HA 0.107 4.294 4.120 0.113 0.000 0.249 6 V C 2.463 178.558 176.094 0.002 0.000 1.055 6 V CA 1.683 63.984 62.300 0.003 0.000 1.065 6 V CB -1.679 30.146 31.823 0.004 0.000 0.681 6 V HN 0.896 nan 8.190 nan 0.000 0.462 7 A N 1.700 124.521 122.820 0.002 0.000 1.908 7 A HA -0.166 4.221 4.320 0.113 0.000 0.218 7 A C 2.429 180.013 177.584 0.001 0.000 1.181 7 A CA 2.929 54.966 52.037 0.001 0.000 0.627 7 A CB -1.012 17.988 19.000 0.000 0.000 0.818 7 A HN 0.857 nan 8.150 nan 0.000 0.445 8 T N -5.983 108.571 114.554 0.000 0.000 2.985 8 T HA 0.427 4.844 4.350 0.113 0.000 0.254 8 T C 1.376 176.077 174.700 0.000 0.000 1.021 8 T CA 1.073 63.173 62.100 0.000 0.000 0.957 8 T CB 0.268 69.135 68.868 -0.001 0.000 1.047 8 T HN 1.753 nan 8.240 nan 0.000 0.511 9 G N 1.788 110.588 108.800 0.001 0.000 2.168 9 G HA2 -0.087 3.941 3.960 0.113 0.000 0.257 9 G HA3 -0.087 3.941 3.960 0.113 0.000 0.257 9 G C 0.323 175.224 174.900 0.001 0.000 0.997 9 G CA 0.060 45.161 45.100 0.001 0.000 0.708 9 G HN 1.273 nan 8.290 nan 0.000 0.520 10 A N -0.555 122.266 122.820 0.001 0.000 2.440 10 A HA 0.661 5.049 4.320 0.113 0.000 0.251 10 A C 0.370 177.954 177.584 0.001 0.000 1.089 10 A CA 0.270 52.307 52.037 0.000 0.000 0.779 10 A CB 1.077 20.076 19.000 -0.001 0.000 1.022 10 A HN 1.136 nan 8.150 nan 0.000 0.492 11 V N 2.634 122.548 119.914 0.001 0.000 2.417 11 V HA 0.435 4.623 4.120 0.113 0.000 0.291 11 V C 0.219 176.314 176.094 0.001 0.000 1.024 11 V CA -0.334 61.968 62.300 0.002 0.000 0.861 11 V CB 1.634 33.459 31.823 0.003 0.000 0.985 11 V HN 0.864 nan 8.190 nan 0.000 0.436 12 S N 3.162 118.863 115.700 0.002 0.000 2.449 12 S HA 0.738 5.276 4.470 0.113 0.000 0.310 12 S C 0.059 174.661 174.600 0.002 0.000 1.096 12 S CA -0.604 57.597 58.200 0.001 0.000 1.095 12 S CB 1.548 64.748 63.200 -0.000 0.000 1.007 12 S HN 0.968 nan 8.310 nan 0.000 0.474 13 T N 0.025 114.580 114.554 0.001 0.000 2.893 13 T HA 0.928 5.345 4.350 0.113 0.000 0.291 13 T C -0.638 174.061 174.700 -0.001 0.000 1.028 13 T CA -0.927 61.174 62.100 0.001 0.000 0.995 13 T CB 1.827 70.695 68.868 0.001 0.000 1.051 13 T HN 0.783 nan 8.240 nan 0.000 0.470 14 A N 1.473 124.292 122.820 -0.001 0.000 2.608 14 A HA 0.756 5.143 4.320 0.113 0.000 0.292 14 A C -0.267 177.312 177.584 -0.009 0.000 1.066 14 A CA -0.975 51.059 52.037 -0.005 0.000 0.676 14 A CB 1.119 20.117 19.000 -0.003 0.000 1.277 14 A HN 0.861 nan 8.150 nan 0.000 0.413 15 S N 0.180 115.872 115.700 -0.014 0.000 2.632 15 S HA 0.450 4.988 4.470 0.113 0.000 0.267 15 S C 1.342 175.921 174.600 -0.035 0.000 1.276 15 S CA 0.224 58.410 58.200 -0.023 0.000 0.998 15 S CB 1.129 64.315 63.200 -0.024 0.000 0.953 15 S HN 1.439 nan 8.310 nan 0.000 0.547 16 S N -0.544 115.123 115.700 -0.055 0.000 2.539 16 S HA 0.288 4.825 4.470 0.113 0.000 0.221 16 S C 0.304 174.828 174.600 -0.127 0.000 0.987 16 S CA -0.384 57.761 58.200 -0.092 0.000 0.929 16 S CB 0.125 63.256 63.200 -0.116 0.000 0.832 16 S HN 0.483 nan 8.310 nan 0.000 0.492 17 S N 0.563 116.208 115.700 -0.091 0.000 2.547 17 S HA 0.775 5.313 4.470 0.113 0.000 0.281 17 S C -1.606 172.963 174.600 -0.051 0.000 1.118 17 S CA -0.728 57.420 58.200 -0.087 0.000 0.947 17 S CB 0.864 64.015 63.200 -0.082 0.000 1.053 17 S HN 0.285 nan 8.310 nan 0.000 0.482 18 I N 5.036 125.579 120.570 -0.044 0.000 2.512 18 I HA 0.431 4.668 4.170 0.113 0.000 0.287 18 I C -2.393 173.711 176.117 -0.021 0.000 1.069 18 I CA -1.865 59.418 61.300 -0.029 0.000 1.056 18 I CB 2.417 40.399 38.000 -0.029 0.000 1.229 18 I HN 0.433 nan 8.210 nan 0.000 0.429 19 P HA 0.113 nan 4.420 nan 0.000 0.271 19 P C -0.512 176.781 177.300 -0.012 0.000 1.216 19 P CA -0.431 62.663 63.100 -0.010 0.000 0.776 19 P CB 0.739 32.435 31.700 -0.008 0.000 0.881 20 M N 5.695 125.289 119.600 -0.009 0.000 2.251 20 M HA 0.275 4.823 4.480 0.113 0.000 0.346 20 M C -2.283 174.007 176.300 -0.018 0.000 1.499 20 M CA -1.937 53.354 55.300 -0.015 0.000 1.128 20 M CB -0.584 32.010 32.600 -0.011 0.000 1.809 20 M HN 0.167 nan 8.290 nan 0.000 0.464 21 P HA 0.145 nan 4.420 nan 0.000 0.270 21 P C -0.047 177.239 177.300 -0.024 0.000 1.227 21 P CA 0.016 63.103 63.100 -0.022 0.000 0.788 21 P CB 0.423 32.109 31.700 -0.025 0.000 0.926 22 A N 1.888 124.695 122.820 -0.021 0.000 1.873 22 A HA -0.113 4.275 4.320 0.113 0.000 0.218 22 A C 1.910 179.478 177.584 -0.027 0.000 1.193 22 A CA 2.165 54.190 52.037 -0.021 0.000 0.629 22 A CB -1.710 17.280 19.000 -0.018 0.000 0.826 22 A HN 0.655 nan 8.150 nan 0.000 0.447 23 G N -1.107 107.674 108.800 -0.031 0.000 3.518 23 G HA2 0.436 4.463 3.960 0.113 0.000 0.273 23 G HA3 0.436 4.463 3.960 0.113 0.000 0.273 23 G C -0.248 174.623 174.900 -0.049 0.000 1.199 23 G CA 0.265 45.343 45.100 -0.037 0.000 0.899 23 G HN 0.288 nan 8.290 nan 0.000 0.533 24 V N 0.928 120.809 119.914 -0.054 0.000 2.448 24 V HA 0.320 4.508 4.120 0.113 0.000 0.295 24 V C -0.337 175.698 176.094 -0.098 0.000 1.025 24 V CA -1.534 60.723 62.300 -0.071 0.000 0.859 24 V CB 1.662 33.447 31.823 -0.064 0.000 0.988 24 V HN 0.337 nan 8.190 nan 0.000 0.431 25 N N 6.636 125.260 118.700 -0.126 0.000 2.434 25 N HA 0.257 5.065 4.740 0.113 0.000 0.272 25 N C -1.709 173.632 175.510 -0.282 0.000 1.040 25 N CA -1.571 51.372 53.050 -0.178 0.000 0.956 25 N CB 2.558 40.944 38.487 -0.167 0.000 1.108 25 N HN 0.302 nan 8.380 nan 0.000 0.481 26 P HA -0.086 nan 4.420 nan 0.000 0.218 26 P C 0.967 177.691 177.300 -0.961 0.000 1.149 26 P CA 0.926 63.682 63.100 -0.573 0.000 0.817 26 P CB 0.142 31.517 31.700 -0.542 0.000 0.785 27 A N 0.576 122.674 122.820 -1.203 0.000 1.902 27 A HA -0.199 4.189 4.320 0.113 0.000 0.217 27 A C 2.062 179.468 177.584 -0.296 0.000 1.181 27 A CA 1.961 53.466 52.037 -0.886 0.000 0.623 27 A CB -1.223 17.578 19.000 -0.332 0.000 0.818 27 A HN 0.081 nan 8.150 nan 0.000 0.443 28 D N -0.431 119.821 120.400 -0.247 0.000 2.097 28 D HA -0.121 4.587 4.640 0.113 0.000 0.197 28 D C 1.900 178.133 176.300 -0.112 0.000 0.984 28 D CA 1.365 55.291 54.000 -0.123 0.000 0.826 28 D CB -0.465 40.263 40.800 -0.119 0.000 0.973 28 D HN 0.340 nan 8.370 nan 0.000 0.460 29 L N 1.046 122.175 121.223 -0.158 0.000 2.046 29 L HA -0.097 4.310 4.340 0.113 0.000 0.208 29 L C 2.155 178.964 176.870 -0.101 0.000 1.077 29 L CA 1.826 56.597 54.840 -0.115 0.000 0.747 29 L CB -0.687 41.304 42.059 -0.115 0.000 0.896 29 L HN -0.037 nan 8.230 nan 0.000 0.432 30 A N -0.644 122.091 122.820 -0.142 0.000 1.898 30 A HA -0.053 4.334 4.320 0.113 0.000 0.216 30 A C 2.437 179.987 177.584 -0.057 0.000 1.181 30 A CA 1.677 53.668 52.037 -0.076 0.000 0.620 30 A CB -1.155 17.815 19.000 -0.050 0.000 0.819 30 A HN 0.557 nan 8.150 nan 0.000 0.442 31 A N -0.390 122.410 122.820 -0.035 0.000 1.902 31 A HA -0.136 4.252 4.320 0.113 0.000 0.217 31 A C 1.936 179.504 177.584 -0.027 0.000 1.181 31 A CA 1.627 53.661 52.037 -0.005 0.000 0.623 31 A CB -0.410 18.686 19.000 0.160 0.000 0.818 31 A HN 0.468 nan 8.150 nan 0.000 0.443 32 E N -0.401 119.784 120.200 -0.025 0.000 2.110 32 E HA -0.148 4.269 4.350 0.113 0.000 0.193 32 E C 1.919 178.483 176.600 -0.060 0.000 0.988 32 E CA 0.734 57.115 56.400 -0.032 0.000 0.804 32 E CB -0.406 29.276 29.700 -0.029 0.000 0.745 32 E HN 0.426 nan 8.360 nan 0.000 0.458 33 L N 0.950 122.131 121.223 -0.071 0.000 2.046 33 L HA -0.082 4.326 4.340 0.113 0.000 0.208 33 L C 2.318 179.100 176.870 -0.147 0.000 1.077 33 L CA 1.703 56.497 54.840 -0.076 0.000 0.747 33 L CB -1.327 40.700 42.059 -0.054 0.000 0.896 33 L HN 0.015 nan 8.230 nan 0.000 0.432 34 A N -0.935 121.747 122.820 -0.230 0.000 1.940 34 A HA -0.154 4.234 4.320 0.113 0.000 0.219 34 A C 2.455 179.715 177.584 -0.539 0.000 1.176 34 A CA 1.847 53.559 52.037 -0.542 0.000 0.631 34 A CB -0.788 17.873 19.000 -0.564 0.000 0.814 34 A HN 0.446 nan 8.150 nan 0.000 0.446 35 A N -0.916 121.765 122.820 -0.232 0.000 1.873 35 A HA 0.081 4.468 4.320 0.113 0.000 0.215 35 A C 2.219 179.761 177.584 -0.070 0.000 1.186 35 A CA 1.844 53.828 52.037 -0.089 0.000 0.616 35 A CB -0.673 18.322 19.000 -0.009 0.000 0.823 35 A HN 0.373 nan 8.150 nan 0.000 0.442 36 V N -1.495 118.375 119.914 -0.074 0.000 2.426 36 V HA -0.080 4.108 4.120 0.113 0.000 0.242 36 V C 2.388 178.452 176.094 -0.050 0.000 1.036 36 V CA 1.385 63.658 62.300 -0.045 0.000 1.044 36 V CB -0.154 31.646 31.823 -0.037 0.000 0.688 36 V HN 0.303 nan 8.190 nan 0.000 0.462 37 V N 1.032 120.910 119.914 -0.060 0.000 2.667 37 V HA -0.178 4.010 4.120 0.113 0.000 0.252 37 V C 2.641 178.720 176.094 -0.024 0.000 1.065 37 V CA 2.564 64.841 62.300 -0.038 0.000 1.083 37 V CB -0.112 31.732 31.823 0.034 0.000 0.692 37 V HN 0.865 nan 8.190 nan 0.000 0.468 38 T N -2.473 112.061 114.554 -0.034 0.000 2.983 38 T HA -0.083 4.335 4.350 0.113 0.000 0.250 38 T C 1.737 176.462 174.700 0.042 0.000 1.037 38 T CA 1.056 63.169 62.100 0.022 0.000 1.142 38 T CB -0.213 68.656 68.868 0.001 0.000 0.876 38 T HN 0.612 nan 8.240 nan 0.000 0.455 39 E N 1.369 121.587 120.200 0.029 0.000 2.106 39 E HA -0.121 4.296 4.350 0.113 0.000 0.192 39 E C 2.350 178.958 176.600 0.012 0.000 0.984 39 E CA 1.261 57.683 56.400 0.036 0.000 0.806 39 E CB -0.487 29.236 29.700 0.038 0.000 0.750 39 E HN 0.463 nan 8.360 nan 0.000 0.458 40 S N -0.179 115.516 115.700 -0.009 0.000 2.370 40 S HA -0.145 4.392 4.470 0.113 0.000 0.226 40 S C 1.846 176.429 174.600 -0.028 0.000 1.033 40 S CA 1.466 59.651 58.200 -0.026 0.000 1.011 40 S CB -0.193 62.977 63.200 -0.051 0.000 0.852 40 S HN 0.426 nan 8.310 nan 0.000 0.457 41 V N -0.945 118.954 119.914 -0.025 0.000 3.376 41 V HA 0.373 4.561 4.120 0.113 0.000 0.313 41 V C 0.143 176.246 176.094 0.015 0.000 1.393 41 V CA 0.812 63.102 62.300 -0.016 0.000 1.125 41 V CB -0.694 31.107 31.823 -0.037 0.000 1.037 41 V HN 0.438 nan 8.190 nan 0.000 0.440 42 D N 1.623 122.035 120.400 0.021 0.000 2.718 42 D HA -0.188 4.520 4.640 0.113 0.000 0.242 42 D C 0.095 176.416 176.300 0.035 0.000 1.123 42 D CA 1.544 55.559 54.000 0.026 0.000 0.690 42 D CB -1.036 39.773 40.800 0.016 0.000 1.059 42 D HN 1.028 nan 8.370 nan 0.000 0.429 43 E N -0.408 119.827 120.200 0.058 0.000 2.248 43 E HA 0.551 4.969 4.350 0.113 0.000 0.267 43 E C -0.641 176.018 176.600 0.100 0.000 0.877 43 E CA -1.113 55.326 56.400 0.066 0.000 0.759 43 E CB 1.410 31.161 29.700 0.085 0.000 1.182 43 E HN -0.075 nan 8.360 nan 0.000 0.418 44 D N 1.329 121.734 120.400 0.010 0.000 2.363 44 D HA 0.212 4.920 4.640 0.113 0.000 0.240 44 D C -0.573 175.754 176.300 0.045 0.000 1.236 44 D CA 0.637 54.599 54.000 -0.064 0.000 0.927 44 D CB 0.346 41.006 40.800 -0.233 0.000 1.150 44 D HN 0.513 nan 8.370 nan 0.000 0.458 45 Y N -1.963 118.280 120.300 -0.095 0.000 2.677 45 Y HA 0.615 5.229 4.550 0.107 0.000 0.334 45 Y C -2.015 173.946 175.900 0.101 0.000 1.196 45 Y CA -1.333 56.775 58.100 0.012 0.000 1.059 45 Y CB 1.138 39.617 38.460 0.032 0.000 1.315 45 Y HN 0.276 nan 8.280 nan 0.000 0.455 46 L N 3.145 124.604 121.223 0.393 0.000 2.476 46 L HA 0.624 5.032 4.340 0.113 0.000 0.269 46 L C -2.112 174.917 176.870 0.266 0.000 0.965 46 L CA -1.012 54.018 54.840 0.317 0.000 0.845 46 L CB 1.795 44.081 42.059 0.378 0.000 1.259 46 L HN 0.845 nan 8.230 nan 0.000 0.403 47 L N 5.244 126.658 121.223 0.319 0.000 2.282 47 L HA 0.506 4.913 4.340 0.113 0.000 0.288 47 L C -1.706 175.354 176.870 0.318 0.000 1.033 47 L CA 0.074 55.056 54.840 0.237 0.000 0.807 47 L CB 1.257 43.413 42.059 0.161 0.000 1.209 47 L HN 0.597 nan 8.230 nan 0.000 0.423 48 Y N 4.106 124.489 120.300 0.138 0.000 2.373 48 Y HA 0.410 5.027 4.550 0.111 0.000 0.336 48 Y C -0.640 175.262 175.900 0.003 0.000 0.979 48 Y CA -0.676 57.510 58.100 0.145 0.000 1.080 48 Y CB 1.415 40.009 38.460 0.224 0.000 1.190 48 Y HN 0.729 nan 8.280 nan 0.000 0.446 49 E N 5.751 125.643 120.200 -0.513 0.000 2.156 49 E HA 0.448 4.866 4.350 0.113 0.000 0.279 49 E C -1.750 174.373 176.600 -0.794 0.000 0.965 49 E CA -0.500 55.390 56.400 -0.849 0.000 0.789 49 E CB 1.148 30.195 29.700 -1.088 0.000 1.098 49 E HN 0.706 nan 8.360 nan 0.000 0.397 50 C N 5.562 124.538 119.300 -0.540 0.000 2.679 50 C HA 0.250 4.778 4.460 0.113 0.000 0.354 50 C C -1.076 173.789 174.990 -0.207 0.000 1.067 50 C CA -0.419 58.411 59.018 -0.313 0.000 1.317 50 C CB -0.468 27.216 27.740 -0.094 0.000 1.843 50 C HN 0.963 nan 8.230 nan 0.000 0.459 51 D N 4.071 124.359 120.400 -0.187 0.000 2.716 51 D HA -0.127 4.580 4.640 0.113 0.000 0.239 51 D C 1.144 177.395 176.300 -0.081 0.000 1.125 51 D CA 2.431 56.372 54.000 -0.097 0.000 0.681 51 D CB -1.228 39.547 40.800 -0.042 0.000 1.070 51 D HN 1.840 nan 8.370 nan 0.000 0.432 52 G N -0.994 107.713 108.800 -0.154 0.000 2.179 52 G HA2 -0.333 3.695 3.960 0.113 0.000 0.260 52 G HA3 -0.333 3.695 3.960 0.113 0.000 0.260 52 G C 0.099 175.052 174.900 0.088 0.000 0.977 52 G CA 0.334 45.426 45.100 -0.013 0.000 0.641 52 G HN 0.398 nan 8.290 nan 0.000 0.533 53 Q N -0.400 119.375 119.800 -0.042 0.000 2.307 53 Q HA 0.358 4.765 4.340 0.113 0.000 0.262 53 Q C -0.376 175.631 176.000 0.011 0.000 0.961 53 Q CA -0.459 55.410 55.803 0.110 0.000 0.882 53 Q CB 1.078 29.870 28.738 0.090 0.000 1.264 53 Q HN 0.472 nan 8.270 nan 0.000 0.446 54 W N 3.180 124.527 121.300 0.080 0.000 2.335 54 W HA 0.371 5.097 4.660 0.110 0.000 0.307 54 W C -0.516 176.062 176.519 0.100 0.000 1.117 54 W CA -0.569 56.828 57.345 0.087 0.000 1.228 54 W CB 1.530 31.035 29.460 0.074 0.000 1.240 54 W HN 0.194 nan 8.180 nan 0.000 0.468 55 V N 6.203 126.273 119.914 0.260 0.000 2.334 55 V HA 0.143 4.331 4.120 0.113 0.000 0.281 55 V C -0.193 175.951 176.094 0.084 0.000 1.016 55 V CA -0.839 61.577 62.300 0.194 0.000 0.832 55 V CB 1.391 33.358 31.823 0.239 0.000 0.999 55 V HN 0.282 nan 8.190 nan 0.000 0.439 56 L N 5.633 126.888 121.223 0.052 0.000 2.295 56 L HA 0.681 5.088 4.340 0.113 0.000 0.288 56 L C 0.662 177.467 176.870 -0.109 0.000 1.079 56 L CA 0.045 54.883 54.840 -0.004 0.000 0.830 56 L CB 0.668 42.734 42.059 0.011 0.000 1.200 56 L HN 0.716 nan 8.230 nan 0.000 0.438 57 A N 5.347 128.013 122.820 -0.256 0.000 2.391 57 A HA 0.745 5.133 4.320 0.113 0.000 0.316 57 A C 0.111 177.762 177.584 0.112 0.000 1.381 57 A CA -0.000 51.845 52.037 -0.320 0.000 0.998 57 A CB -0.223 18.160 19.000 -1.030 0.000 1.147 57 A HN 0.921 nan 8.150 nan 0.000 0.545 58 A N 2.609 125.497 122.820 0.114 0.000 2.288 58 A HA 0.813 5.201 4.320 0.113 0.000 0.320 58 A C 0.649 178.342 177.584 0.181 0.000 1.217 58 A CA 0.137 52.274 52.037 0.167 0.000 0.840 58 A CB 0.158 19.215 19.000 0.095 0.000 1.179 58 A HN 2.705 nan 8.150 nan 0.000 0.504 59 G N 0.268 109.164 108.800 0.161 0.000 2.767 59 G HA2 0.130 4.158 3.960 0.113 0.000 0.686 59 G HA3 0.130 4.158 3.960 0.113 0.000 0.686 59 G C -0.620 174.345 174.900 0.109 0.000 1.213 59 G CA -0.408 44.751 45.100 0.098 0.000 0.803 59 G HN 1.568 nan 8.290 nan 0.000 0.603 60 V N 3.379 123.290 119.914 -0.005 0.000 2.334 60 V HA 0.323 4.511 4.120 0.113 0.000 0.267 60 V C 1.375 177.524 176.094 0.092 0.000 1.040 60 V CA 0.691 63.007 62.300 0.026 0.000 0.866 60 V CB 1.113 32.840 31.823 -0.159 0.000 1.019 60 V HN 0.950 nan 8.190 nan 0.000 0.468 61 Q N 4.771 124.666 119.800 0.158 0.000 2.062 61 Q HA 0.220 4.628 4.340 0.113 0.000 0.196 61 Q C 0.690 176.740 176.000 0.083 0.000 0.967 61 Q CA 1.507 57.373 55.803 0.105 0.000 0.832 61 Q CB 0.268 29.067 28.738 0.102 0.000 0.899 61 Q HN 0.883 nan 8.270 nan 0.000 0.442 62 A N -0.301 122.585 122.820 0.110 0.000 2.549 62 A HA 0.694 5.082 4.320 0.113 0.000 0.297 62 A C -1.518 176.129 177.584 0.104 0.000 1.061 62 A CA -0.698 51.383 52.037 0.073 0.000 0.690 62 A CB 1.460 20.484 19.000 0.040 0.000 1.287 62 A HN 0.250 nan 8.150 nan 0.000 0.402 63 M N 2.074 121.708 119.600 0.057 0.000 2.326 63 M HA 0.648 5.195 4.480 0.113 0.000 0.306 63 M C -1.941 174.355 176.300 -0.007 0.000 1.054 63 M CA -0.476 54.854 55.300 0.050 0.000 0.922 63 M CB 1.984 34.593 32.600 0.016 0.000 1.632 63 M HN 0.403 nan 8.290 nan 0.000 0.436 64 V N 4.850 124.742 119.914 -0.036 0.000 2.357 64 V HA 0.464 4.651 4.120 0.113 0.000 0.284 64 V C -0.675 175.340 176.094 -0.131 0.000 1.018 64 V CA -0.547 61.699 62.300 -0.089 0.000 0.841 64 V CB 1.244 32.994 31.823 -0.122 0.000 0.991 64 V HN 0.827 nan 8.190 nan 0.000 0.437 65 E N 4.627 124.757 120.200 -0.117 0.000 2.114 65 E HA 0.439 4.856 4.350 0.113 0.000 0.266 65 E C -1.117 175.401 176.600 -0.137 0.000 0.896 65 E CA -0.841 55.479 56.400 -0.134 0.000 0.750 65 E CB 2.510 32.168 29.700 -0.070 0.000 1.121 65 E HN 0.415 nan 8.360 nan 0.000 0.413 66 L N 3.774 124.878 121.223 -0.199 0.000 2.280 66 L HA 0.371 4.779 4.340 0.113 0.000 0.287 66 L C -0.953 175.871 176.870 -0.076 0.000 1.023 66 L CA -0.196 54.514 54.840 -0.216 0.000 0.819 66 L CB 0.695 42.540 42.059 -0.357 0.000 1.212 66 L HN 0.354 nan 8.230 nan 0.000 0.420 67 D N 1.185 121.627 120.400 0.071 0.000 2.392 67 D HA 0.355 5.063 4.640 0.113 0.000 0.246 67 D C 1.074 177.612 176.300 0.398 0.000 1.013 67 D CA 0.234 54.357 54.000 0.205 0.000 0.993 67 D CB 2.023 42.954 40.800 0.219 0.000 1.219 67 D HN 0.580 nan 8.370 nan 0.000 0.538 68 S N 0.107 116.028 115.700 0.367 0.000 2.402 68 S HA -0.227 4.311 4.470 0.113 0.000 0.233 68 S C 0.943 175.724 174.600 0.303 0.000 1.030 68 S CA 1.577 60.025 58.200 0.412 0.000 1.003 68 S CB -0.144 63.208 63.200 0.254 0.000 0.813 68 S HN 0.633 nan 8.310 nan 0.000 0.477 69 D N -0.011 120.521 120.400 0.221 0.000 2.469 69 D HA 0.268 4.976 4.640 0.113 0.000 0.213 69 D C 0.197 176.579 176.300 0.137 0.000 1.135 69 D CA -0.200 53.830 54.000 0.050 0.000 0.834 69 D CB 0.043 40.812 40.800 -0.052 0.000 1.009 69 D HN 0.629 nan 8.370 nan 0.000 0.507 70 E N -0.231 120.191 120.200 0.370 0.000 2.378 70 E HA 0.396 4.813 4.350 0.113 0.000 0.283 70 E C -2.170 174.629 176.600 0.332 0.000 0.979 70 E CA -0.896 55.705 56.400 0.336 0.000 0.795 70 E CB 1.976 31.798 29.700 0.202 0.000 1.221 70 E HN 0.014 nan 8.360 nan 0.000 0.428 71 L N 3.451 124.823 121.223 0.249 0.000 2.322 71 L HA 0.606 5.013 4.340 0.113 0.000 0.281 71 L C -1.233 175.657 176.870 0.033 0.000 1.014 71 L CA -0.146 54.715 54.840 0.034 0.000 0.815 71 L CB 1.211 43.236 42.059 -0.056 0.000 1.247 71 L HN 0.523 nan 8.230 nan 0.000 0.421 72 R N 3.971 124.468 120.500 -0.005 0.000 2.534 72 R HA 0.747 5.154 4.340 0.113 0.000 0.301 72 R C -1.538 174.746 176.300 -0.025 0.000 0.961 72 R CA -0.907 55.192 56.100 -0.001 0.000 0.871 72 R CB 2.311 32.617 30.300 0.010 0.000 1.170 72 R HN 0.459 nan 8.270 nan 0.000 0.446 73 V N 5.211 125.115 119.914 -0.017 0.000 2.409 73 V HA 0.468 4.655 4.120 0.113 0.000 0.291 73 V C -0.280 175.808 176.094 -0.009 0.000 1.020 73 V CA -0.646 61.641 62.300 -0.022 0.000 0.848 73 V CB 1.711 33.518 31.823 -0.026 0.000 0.990 73 V HN 0.617 nan 8.190 nan 0.000 0.430 74 I N 5.695 126.262 120.570 -0.006 0.000 2.389 74 I HA 0.639 4.877 4.170 0.113 0.000 0.288 74 I C 0.012 176.132 176.117 0.006 0.000 0.999 74 I CA -0.366 60.934 61.300 -0.000 0.000 1.129 74 I CB 1.287 39.285 38.000 -0.003 0.000 1.288 74 I HN 0.398 nan 8.210 nan 0.000 0.444 75 R N 4.767 125.271 120.500 0.007 0.000 2.515 75 R HA 0.177 4.585 4.340 0.113 0.000 0.278 75 R C -1.330 174.977 176.300 0.011 0.000 1.107 75 R CA -0.679 55.428 56.100 0.011 0.000 0.945 75 R CB 1.795 32.099 30.300 0.007 0.000 1.219 75 R HN 0.649 nan 8.270 nan 0.000 0.434 76 D N 2.036 122.445 120.400 0.015 0.000 2.708 76 D HA -0.194 4.514 4.640 0.113 0.000 0.236 76 D C 0.887 177.193 176.300 0.010 0.000 1.146 76 D CA 2.009 56.017 54.000 0.013 0.000 0.662 76 D CB -0.760 40.047 40.800 0.012 0.000 1.059 76 D HN 1.082 nan 8.370 nan 0.000 0.428 77 G N -1.841 106.964 108.800 0.009 0.000 2.212 77 G HA2 -0.280 3.748 3.960 0.113 0.000 0.266 77 G HA3 -0.280 3.748 3.960 0.113 0.000 0.266 77 G C 0.418 175.321 174.900 0.006 0.000 0.978 77 G CA 0.903 46.007 45.100 0.007 0.000 0.632 77 G HN 1.263 nan 8.290 nan 0.000 0.537 78 V N 0.269 120.187 119.914 0.006 0.000 2.513 78 V HA 0.862 5.050 4.120 0.113 0.000 0.299 78 V C 0.011 176.109 176.094 0.006 0.000 1.035 78 V CA 0.287 62.590 62.300 0.006 0.000 0.889 78 V CB 1.968 33.795 31.823 0.006 0.000 0.988 78 V HN 0.361 nan 8.190 nan 0.000 0.440 79 T N 7.031 121.589 114.554 0.007 0.000 2.767 79 T HA 0.561 4.979 4.350 0.113 0.000 0.284 79 T C -0.215 174.491 174.700 0.010 0.000 0.973 79 T CA -0.315 61.789 62.100 0.007 0.000 0.996 79 T CB 0.740 69.613 68.868 0.009 0.000 0.927 79 T HN 0.811 nan 8.240 nan 0.000 0.456 80 R N 2.480 122.986 120.500 0.009 0.000 2.338 80 R HA 0.522 4.930 4.340 0.113 0.000 0.317 80 R C -0.119 176.192 176.300 0.019 0.000 0.968 80 R CA -0.688 55.419 56.100 0.012 0.000 0.849 80 R CB 1.461 31.765 30.300 0.007 0.000 1.128 80 R HN 0.445 nan 8.270 nan 0.000 0.448 81 R N 2.539 123.056 120.500 0.028 0.000 2.494 81 R HA 0.323 4.730 4.340 0.113 0.000 0.305 81 R C -0.693 175.638 176.300 0.052 0.000 0.959 81 R CA -0.756 55.371 56.100 0.044 0.000 0.864 81 R CB 2.169 32.498 30.300 0.048 0.000 1.159 81 R HN 0.492 nan 8.270 nan 0.000 0.446 82 Q N 1.695 121.540 119.800 0.075 0.000 2.359 82 Q HA 0.240 4.647 4.340 0.113 0.000 0.274 82 Q C -0.856 175.227 176.000 0.139 0.000 1.074 82 Q CA -1.154 54.703 55.803 0.089 0.000 0.810 82 Q CB 2.742 31.532 28.738 0.085 0.000 1.342 82 Q HN 0.266 nan 8.270 nan 0.000 0.427 83 Q N 1.667 121.527 119.800 0.100 0.000 2.421 83 Q HA 0.194 4.601 4.340 0.113 0.000 0.255 83 Q C -0.595 175.499 176.000 0.157 0.000 1.013 83 Q CA 0.388 56.238 55.803 0.078 0.000 0.895 83 Q CB 0.883 29.617 28.738 -0.007 0.000 1.271 83 Q HN 0.663 nan 8.270 nan 0.000 0.460 84 W N -0.447 120.844 121.300 -0.015 0.000 3.062 84 W HA 0.661 5.388 4.660 0.112 0.000 0.336 84 W C -1.132 175.373 176.519 -0.023 0.000 1.224 84 W CA -0.971 56.360 57.345 -0.024 0.000 1.159 84 W CB 0.723 30.162 29.460 -0.035 0.000 1.454 84 W HN 0.655 nan 8.180 nan 0.000 0.569 85 S N 0.376 116.125 115.700 0.082 0.000 2.671 85 S HA 0.844 5.382 4.470 0.113 0.000 0.277 85 S C 0.107 174.786 174.600 0.131 0.000 1.165 85 S CA 0.030 58.154 58.200 -0.127 0.000 0.822 85 S CB 1.392 64.517 63.200 -0.125 0.000 1.150 85 S HN 2.257 nan 8.310 nan 0.000 0.479 86 G N 1.351 110.174 108.800 0.038 0.000 2.528 86 G HA2 -0.199 3.829 3.960 0.113 0.000 0.262 86 G HA3 -0.199 3.829 3.960 0.113 0.000 0.262 86 G C -0.700 174.315 174.900 0.192 0.000 1.200 86 G CA -0.217 44.935 45.100 0.086 0.000 0.951 86 G HN 0.965 nan 8.290 nan 0.000 0.566 87 R N 2.033 122.591 120.500 0.098 0.000 2.347 87 R HA 0.281 4.689 4.340 0.113 0.000 0.304 87 R C -1.162 175.093 176.300 -0.074 0.000 1.072 87 R CA -0.903 55.195 56.100 -0.003 0.000 0.980 87 R CB 1.200 31.459 30.300 -0.068 0.000 0.986 87 R HN 0.385 nan 8.270 nan 0.000 0.448 88 P HA -0.121 nan 4.420 nan 0.000 0.221 88 P C 1.164 178.204 177.300 -0.434 0.000 1.150 88 P CA 1.138 63.826 63.100 -0.688 0.000 0.800 88 P CB 0.209 31.264 31.700 -1.076 0.000 0.787 89 G N 0.685 109.293 108.800 -0.319 0.000 2.422 89 G HA2 -0.198 3.829 3.960 0.113 0.000 0.218 89 G HA3 -0.198 3.829 3.960 0.113 0.000 0.218 89 G C 1.792 176.637 174.900 -0.091 0.000 1.146 89 G CA 0.958 46.040 45.100 -0.030 0.000 0.769 89 G HN 0.350 nan 8.290 nan 0.000 0.547 90 A N 1.116 123.868 122.820 -0.113 0.000 1.898 90 A HA 0.334 4.721 4.320 0.113 0.000 0.216 90 A C 2.800 180.314 177.584 -0.117 0.000 1.181 90 A CA 2.113 54.096 52.037 -0.090 0.000 0.620 90 A CB -0.724 18.244 19.000 -0.054 0.000 0.819 90 A HN 0.709 nan 8.150 nan 0.000 0.442 91 A N -0.577 122.136 122.820 -0.179 0.000 1.898 91 A HA 0.005 4.393 4.320 0.113 0.000 0.216 91 A C 2.138 179.565 177.584 -0.262 0.000 1.181 91 A CA 1.708 53.602 52.037 -0.238 0.000 0.620 91 A CB -0.591 18.126 19.000 -0.471 0.000 0.819 91 A HN 0.622 nan 8.150 nan 0.000 0.442 92 L N 0.012 121.064 121.223 -0.284 0.000 2.027 92 L HA 0.052 4.459 4.340 0.113 0.000 0.206 92 L C 2.429 179.188 176.870 -0.184 0.000 1.074 92 L CA 2.269 56.965 54.840 -0.239 0.000 0.745 92 L CB -1.131 40.800 42.059 -0.213 0.000 0.898 92 L HN 0.301 nan 8.230 nan 0.000 0.433 93 G N -0.928 107.781 108.800 -0.151 0.000 2.446 93 G HA2 -0.357 3.671 3.960 0.113 0.000 0.217 93 G HA3 -0.357 3.671 3.960 0.113 0.000 0.217 93 G C 1.466 176.297 174.900 -0.115 0.000 1.168 93 G CA 0.849 45.872 45.100 -0.129 0.000 0.771 93 G HN 0.588 nan 8.290 nan 0.000 0.551 94 E N 0.665 120.804 120.200 -0.102 0.000 2.110 94 E HA -0.045 4.373 4.350 0.113 0.000 0.193 94 E C 2.643 179.191 176.600 -0.086 0.000 0.988 94 E CA 1.164 57.515 56.400 -0.082 0.000 0.804 94 E CB -0.289 29.370 29.700 -0.067 0.000 0.745 94 E HN 0.345 nan 8.360 nan 0.000 0.458 95 A N 0.669 123.428 122.820 -0.103 0.000 1.897 95 A HA -0.055 4.332 4.320 0.113 0.000 0.215 95 A C 2.404 179.928 177.584 -0.101 0.000 1.181 95 A CA 1.171 53.151 52.037 -0.096 0.000 0.620 95 A CB -0.498 18.436 19.000 -0.109 0.000 0.821 95 A HN 0.217 nan 8.150 nan 0.000 0.443 96 V N 0.806 120.645 119.914 -0.125 0.000 2.358 96 V HA -0.233 3.955 4.120 0.113 0.000 0.246 96 V C 2.114 178.137 176.094 -0.120 0.000 1.047 96 V CA 2.238 64.457 62.300 -0.135 0.000 1.035 96 V CB -0.866 30.853 31.823 -0.173 0.000 0.658 96 V HN 0.478 nan 8.190 nan 0.000 0.452 97 D N 0.031 120.365 120.400 -0.110 0.000 2.158 97 D HA -0.173 4.535 4.640 0.113 0.000 0.197 97 D C 2.379 178.632 176.300 -0.078 0.000 0.995 97 D CA 1.231 55.174 54.000 -0.094 0.000 0.846 97 D CB -0.294 40.457 40.800 -0.082 0.000 0.941 97 D HN 0.401 nan 8.370 nan 0.000 0.456 98 R N 0.121 120.579 120.500 -0.070 0.000 2.091 98 R HA -0.056 4.351 4.340 0.113 0.000 0.238 98 R C 2.540 178.808 176.300 -0.054 0.000 1.136 98 R CA 0.686 56.753 56.100 -0.055 0.000 0.959 98 R CB -0.434 29.838 30.300 -0.048 0.000 0.856 98 R HN 0.269 nan 8.270 nan 0.000 0.437 99 L N 0.624 121.810 121.223 -0.063 0.000 2.083 99 L HA -0.176 4.232 4.340 0.113 0.000 0.209 99 L C 2.176 179.006 176.870 -0.067 0.000 1.083 99 L CA 1.173 55.978 54.840 -0.058 0.000 0.752 99 L CB -0.421 41.599 42.059 -0.065 0.000 0.899 99 L HN 0.229 nan 8.230 nan 0.000 0.433 100 L N -0.529 120.643 121.223 -0.085 0.000 2.554 100 L HA -0.061 4.347 4.340 0.113 0.000 0.226 100 L C 2.228 179.054 176.870 -0.073 0.000 1.137 100 L CA 0.061 54.845 54.840 -0.094 0.000 0.863 100 L CB -0.111 41.878 42.059 -0.117 0.000 0.985 100 L HN 0.278 nan 8.230 nan 0.000 0.451 101 L N -0.347 120.840 121.223 -0.059 0.000 2.275 101 L HA -0.126 4.281 4.340 0.113 0.000 0.215 101 L C 2.049 178.896 176.870 -0.038 0.000 1.119 101 L CA 1.020 55.833 54.840 -0.046 0.000 0.790 101 L CB -0.174 41.862 42.059 -0.039 0.000 0.919 101 L HN 0.377 nan 8.230 nan 0.000 0.443 102 E N -1.781 118.397 120.200 -0.037 0.000 2.473 102 E HA 0.118 4.536 4.350 0.113 0.000 0.204 102 E C 0.545 177.129 176.600 -0.027 0.000 0.994 102 E CA 0.201 56.586 56.400 -0.025 0.000 0.945 102 E CB 1.024 30.714 29.700 -0.016 0.000 0.990 102 E HN 0.138 nan 8.360 nan 0.000 0.493 103 T N -0.148 114.380 114.554 -0.044 0.000 2.840 103 T HA 0.114 4.532 4.350 0.113 0.000 0.317 103 T C -0.646 174.004 174.700 -0.084 0.000 1.401 103 T CA -0.544 61.525 62.100 -0.051 0.000 1.028 103 T CB 2.061 70.910 68.868 -0.032 0.000 1.317 103 T HN -0.172 nan 8.240 nan 0.000 0.495 104 D N 1.105 121.443 120.400 -0.105 0.000 2.194 104 D HA 0.131 4.839 4.640 0.113 0.000 0.204 104 D C 0.354 176.556 176.300 -0.162 0.000 0.964 104 D CA 1.456 55.374 54.000 -0.136 0.000 0.846 104 D CB 0.436 41.128 40.800 -0.180 0.000 0.962 104 D HN 0.494 nan 8.370 nan 0.000 0.490 105 Q N -0.812 118.892 119.800 -0.161 0.000 2.416 105 Q HA 0.714 5.122 4.340 0.113 0.000 0.281 105 Q C -1.533 174.281 176.000 -0.310 0.000 1.067 105 Q CA -1.109 54.526 55.803 -0.281 0.000 0.809 105 Q CB 2.614 31.188 28.738 -0.273 0.000 1.418 105 Q HN 0.058 nan 8.270 nan 0.000 0.411 106 A N 1.433 123.901 122.820 -0.585 0.000 2.498 106 A HA 0.914 5.302 4.320 0.113 0.000 0.298 106 A C -1.693 175.350 177.584 -0.902 0.000 1.075 106 A CA -0.424 51.298 52.037 -0.525 0.000 0.714 106 A CB 1.105 19.896 19.000 -0.349 0.000 1.299 106 A HN 0.561 nan 8.150 nan 0.000 0.407 107 F N 0.035 119.618 119.950 -0.612 0.000 2.613 107 F HA 0.819 5.414 4.527 0.114 0.000 0.314 107 F C 0.798 176.353 175.800 -0.409 0.000 1.075 107 F CA 0.490 58.161 58.000 -0.549 0.000 0.945 107 F CB 2.804 41.442 39.000 -0.604 0.000 1.310 107 F HN 1.171 nan 8.300 nan 0.000 0.467 108 G N 0.162 108.933 108.800 -0.050 0.000 2.455 108 G HA2 0.289 4.316 3.960 0.113 0.000 0.223 108 G HA3 0.289 4.316 3.960 0.113 0.000 0.223 108 G C -2.418 172.509 174.900 0.045 0.000 1.226 108 G CA -0.636 44.503 45.100 0.065 0.000 0.948 108 G HN 0.923 nan 8.290 nan 0.000 0.478 109 W N -0.524 120.712 121.300 -0.106 0.000 3.107 109 W HA 0.749 5.480 4.660 0.118 0.000 0.331 109 W C -1.740 174.685 176.519 -0.156 0.000 1.204 109 W CA -1.296 55.963 57.345 -0.143 0.000 1.184 109 W CB 1.281 30.675 29.460 -0.110 0.000 1.421 109 W HN 0.609 nan 8.180 nan 0.000 0.544 110 V N 2.355 122.356 119.914 0.145 0.000 2.531 110 V HA 0.596 4.784 4.120 0.113 0.000 0.301 110 V C 0.500 176.808 176.094 0.357 0.000 1.034 110 V CA -0.717 61.547 62.300 -0.061 0.000 0.865 110 V CB 0.773 32.298 31.823 -0.497 0.000 0.995 110 V HN 0.775 nan 8.190 nan 0.000 0.424 111 A N 3.281 126.364 122.820 0.438 0.000 2.313 111 A HA 0.514 4.901 4.320 0.113 0.000 0.261 111 A C 0.793 178.724 177.584 0.579 0.000 1.090 111 A CA -0.145 52.232 52.037 0.566 0.000 0.807 111 A CB 0.053 19.392 19.000 0.565 0.000 1.055 111 A HN 0.917 nan 8.150 nan 0.000 0.492 112 F N 0.509 120.673 119.950 0.358 0.000 2.147 112 F HA -0.220 4.375 4.527 0.113 0.000 0.301 112 F C 1.779 177.809 175.800 0.383 0.000 1.084 112 F CA 2.671 60.850 58.000 0.299 0.000 1.268 112 F CB -0.067 38.999 39.000 0.110 0.000 1.009 112 F HN 0.723 nan 8.300 nan 0.000 0.486 113 E N -0.313 120.116 120.200 0.382 0.000 2.268 113 E HA -0.169 4.249 4.350 0.113 0.000 0.195 113 E C 1.839 178.663 176.600 0.373 0.000 0.995 113 E CA 0.902 57.491 56.400 0.315 0.000 0.836 113 E CB -0.755 29.166 29.700 0.369 0.000 0.763 113 E HN 0.569 nan 8.360 nan 0.000 0.491 114 F N 0.252 120.325 119.950 0.205 0.000 2.236 114 F HA -0.130 4.464 4.527 0.113 0.000 0.302 114 F C 1.898 177.786 175.800 0.147 0.000 1.073 114 F CA 1.634 59.673 58.000 0.064 0.000 1.336 114 F CB -0.075 38.818 39.000 -0.179 0.000 1.040 114 F HN 0.070 nan 8.300 nan 0.000 0.507 115 G N -0.725 108.291 108.800 0.361 0.000 2.985 115 G HA2 0.051 4.079 3.960 0.113 0.000 0.209 115 G HA3 0.051 4.079 3.960 0.113 0.000 0.209 115 G C 1.386 176.408 174.900 0.204 0.000 1.165 115 G CA 0.637 45.921 45.100 0.305 0.000 0.776 115 G HN 0.447 nan 8.290 nan 0.000 0.541 116 V N -2.574 117.468 119.914 0.214 0.000 3.052 116 V HA 0.077 4.264 4.120 0.113 0.000 0.254 116 V C 2.131 178.267 176.094 0.071 0.000 1.100 116 V CA 1.137 63.556 62.300 0.198 0.000 1.112 116 V CB -0.782 31.194 31.823 0.255 0.000 0.738 116 V HN 0.264 nan 8.190 nan 0.000 0.469 117 H N 1.282 120.343 119.070 -0.014 0.000 2.387 117 H HA -0.011 4.612 4.556 0.112 0.000 0.299 117 H C 2.382 177.619 175.328 -0.151 0.000 1.090 117 H CA 2.128 58.138 56.048 -0.065 0.000 1.332 117 H CB -0.319 29.395 29.762 -0.081 0.000 1.386 117 H HN 0.420 nan 8.280 nan 0.000 0.516 118 R N 0.034 120.433 120.500 -0.168 0.000 2.193 118 R HA -0.145 4.263 4.340 0.113 0.000 0.229 118 R C 0.489 176.384 176.300 -0.674 0.000 1.110 118 R CA 1.250 57.067 56.100 -0.472 0.000 0.988 118 R CB -0.011 29.889 30.300 -0.666 0.000 0.871 118 R HN 0.354 nan 8.270 nan 0.000 0.458 119 Y N -1.011 119.295 120.300 0.009 0.000 2.507 119 Y HA 0.343 4.961 4.550 0.112 0.000 0.254 119 Y C 1.205 177.087 175.900 -0.030 0.000 1.171 119 Y CA 0.037 58.137 58.100 -0.001 0.000 1.238 119 Y CB 0.928 39.397 38.460 0.016 0.000 1.148 119 Y HN 0.253 nan 8.280 nan 0.000 0.525 120 G N 0.843 109.640 108.800 -0.006 0.000 2.176 120 G HA2 -0.292 3.736 3.960 0.113 0.000 0.252 120 G HA3 -0.292 3.736 3.960 0.113 0.000 0.252 120 G C 0.543 175.394 174.900 -0.082 0.000 1.024 120 G CA 0.606 45.677 45.100 -0.049 0.000 0.755 120 G HN 0.469 nan 8.290 nan 0.000 0.507 121 L N 0.481 121.649 121.223 -0.091 0.000 2.628 121 L HA 0.135 4.543 4.340 0.113 0.000 0.229 121 L C 2.650 179.373 176.870 -0.244 0.000 1.137 121 L CA 0.630 55.359 54.840 -0.185 0.000 0.909 121 L CB 0.115 42.089 42.059 -0.142 0.000 1.137 121 L HN 0.487 nan 8.230 nan 0.000 0.470 122 Q N 0.176 119.813 119.800 -0.272 0.000 2.369 122 Q HA -0.191 4.216 4.340 0.113 0.000 0.206 122 Q C 1.359 177.255 176.000 -0.173 0.000 0.963 122 Q CA 1.153 56.760 55.803 -0.327 0.000 0.894 122 Q CB -0.216 28.108 28.738 -0.690 0.000 0.965 122 Q HN 0.548 nan 8.270 nan 0.000 0.475 123 Q N 0.595 120.296 119.800 -0.165 0.000 2.364 123 Q HA 0.000 4.408 4.340 0.113 0.000 0.207 123 Q C 1.736 177.675 176.000 -0.102 0.000 0.970 123 Q CA 0.727 56.458 55.803 -0.120 0.000 0.888 123 Q CB 0.023 28.691 28.738 -0.116 0.000 0.951 123 Q HN 0.429 nan 8.270 nan 0.000 0.469 124 R N 0.051 120.460 120.500 -0.151 0.000 2.280 124 R HA 0.021 4.429 4.340 0.113 0.000 0.207 124 R C 0.200 176.551 176.300 0.085 0.000 1.043 124 R CA 0.313 56.344 56.100 -0.115 0.000 1.006 124 R CB -0.099 29.938 30.300 -0.439 0.000 0.885 124 R HN 0.162 nan 8.270 nan 0.000 0.467 125 L N 1.055 122.342 121.223 0.107 0.000 2.326 125 L HA 0.309 4.717 4.340 0.113 0.000 0.278 125 L C 0.536 177.464 176.870 0.095 0.000 1.092 125 L CA -0.808 54.132 54.840 0.168 0.000 0.810 125 L CB 0.942 43.117 42.059 0.194 0.000 1.153 125 L HN 0.027 nan 8.230 nan 0.000 0.439 126 A N 5.087 127.970 122.820 0.106 0.000 2.448 126 A HA 0.414 4.802 4.320 0.113 0.000 0.239 126 A C -2.139 175.466 177.584 0.035 0.000 1.080 126 A CA -0.968 51.107 52.037 0.064 0.000 0.779 126 A CB -0.565 18.485 19.000 0.083 0.000 1.026 126 A HN 0.503 nan 8.150 nan 0.000 0.499 127 P HA 0.089 nan 4.420 nan 0.000 0.269 127 P C -0.419 176.807 177.300 -0.124 0.000 1.215 127 P CA 0.509 63.487 63.100 -0.202 0.000 0.780 127 P CB 0.083 31.529 31.700 -0.424 0.000 0.898 128 H N -2.875 116.258 119.070 0.105 0.000 2.992 128 H HA -0.105 4.519 4.556 0.114 0.000 0.266 128 H C -0.362 175.046 175.328 0.133 0.000 1.200 128 H CA 0.853 56.967 56.048 0.110 0.000 1.135 128 H CB -2.840 26.974 29.762 0.086 0.000 1.282 128 H HN 0.355 nan 8.280 nan 0.000 0.351 129 T N 4.183 118.873 114.554 0.226 0.000 2.779 129 T HA 0.259 4.677 4.350 0.113 0.000 0.296 129 T C -2.027 172.822 174.700 0.250 0.000 0.938 129 T CA -0.886 61.353 62.100 0.233 0.000 1.119 129 T CB 1.642 70.647 68.868 0.228 0.000 0.891 129 T HN 0.080 nan 8.240 nan 0.000 0.526 130 P HA 0.254 nan 4.420 nan 0.000 0.276 130 P C 0.188 177.634 177.300 0.243 0.000 1.230 130 P CA -0.218 63.026 63.100 0.240 0.000 0.776 130 P CB 0.845 32.757 31.700 0.352 0.000 0.888 131 L N 1.323 122.615 121.223 0.116 0.000 2.445 131 L HA 0.488 4.895 4.340 0.113 0.000 0.207 131 L C 0.983 177.800 176.870 -0.088 0.000 1.053 131 L CA 0.387 55.305 54.840 0.129 0.000 0.841 131 L CB -0.043 42.111 42.059 0.160 0.000 1.074 131 L HN 0.359 nan 8.230 nan 0.000 0.479 132 A N 0.007 122.625 122.820 -0.336 0.000 2.604 132 A HA 0.790 5.177 4.320 0.113 0.000 0.295 132 A C -1.337 175.804 177.584 -0.737 0.000 1.067 132 A CA -0.586 51.079 52.037 -0.620 0.000 0.683 132 A CB 1.658 20.362 19.000 -0.493 0.000 1.281 132 A HN -0.010 nan 8.150 nan 0.000 0.407 133 R N 0.873 120.784 120.500 -0.982 0.000 2.500 133 R HA 0.582 4.989 4.340 0.113 0.000 0.299 133 R C -1.736 174.317 176.300 -0.411 0.000 1.038 133 R CA -0.415 55.284 56.100 -0.669 0.000 0.903 133 R CB 1.436 31.259 30.300 -0.795 0.000 1.177 133 R HN 0.508 nan 8.270 nan 0.000 0.455 134 V N 4.919 124.706 119.914 -0.212 0.000 2.577 134 V HA 0.600 4.787 4.120 0.113 0.000 0.303 134 V C -0.664 175.448 176.094 0.029 0.000 1.042 134 V CA -0.958 61.269 62.300 -0.121 0.000 0.872 134 V CB 1.868 33.554 31.823 -0.228 0.000 0.998 134 V HN 0.639 nan 8.190 nan 0.000 0.423 135 F N 1.979 121.885 119.950 -0.074 0.000 2.588 135 F HA 0.892 5.489 4.527 0.116 0.000 0.314 135 F C 0.055 175.874 175.800 0.031 0.000 1.069 135 F CA -0.885 57.101 58.000 -0.023 0.000 0.931 135 F CB 1.884 40.882 39.000 -0.003 0.000 1.260 135 F HN 0.405 nan 8.300 nan 0.000 0.465 136 S N 2.231 117.981 115.700 0.083 0.000 2.480 136 S HA 0.646 5.184 4.470 0.113 0.000 0.286 136 S C -2.890 171.835 174.600 0.207 0.000 1.180 136 S CA -1.473 56.743 58.200 0.027 0.000 1.075 136 S CB 1.100 64.311 63.200 0.019 0.000 0.996 136 S HN 0.603 nan 8.310 nan 0.000 0.487 137 P HA 0.353 nan 4.420 nan 0.000 0.282 137 P C 0.166 177.565 177.300 0.165 0.000 1.249 137 P CA -0.768 62.487 63.100 0.258 0.000 0.806 137 P CB 1.065 32.838 31.700 0.122 0.000 0.984 138 R N 0.390 120.988 120.500 0.163 0.000 2.081 138 R HA 0.027 4.434 4.340 0.113 0.000 0.235 138 R C 0.401 176.741 176.300 0.068 0.000 1.131 138 R CA 1.344 57.507 56.100 0.105 0.000 0.960 138 R CB -0.306 30.057 30.300 0.106 0.000 0.856 138 R HN 0.548 nan 8.270 nan 0.000 0.436 139 T N -0.141 114.438 114.554 0.042 0.000 2.916 139 T HA 0.472 4.890 4.350 0.113 0.000 0.305 139 T C -0.990 173.701 174.700 -0.015 0.000 1.119 139 T CA -0.757 61.315 62.100 -0.046 0.000 1.008 139 T CB 2.727 71.422 68.868 -0.289 0.000 1.129 139 T HN -0.017 nan 8.240 nan 0.000 0.480 140 R N 1.345 121.868 120.500 0.039 0.000 2.561 140 R HA 0.701 5.108 4.340 0.113 0.000 0.297 140 R C -1.067 175.298 176.300 0.108 0.000 0.969 140 R CA -0.565 55.588 56.100 0.089 0.000 0.879 140 R CB 1.420 31.834 30.300 0.189 0.000 1.178 140 R HN 0.542 nan 8.270 nan 0.000 0.445 141 I N 3.631 124.236 120.570 0.059 0.000 2.410 141 I HA 0.329 4.566 4.170 0.113 0.000 0.286 141 I C -0.666 175.518 176.117 0.111 0.000 1.009 141 I CA -0.734 60.593 61.300 0.045 0.000 1.111 141 I CB 1.857 39.855 38.000 -0.003 0.000 1.262 141 I HN 0.381 nan 8.210 nan 0.000 0.443 142 M N 6.664 126.352 119.600 0.148 0.000 2.113 142 M HA 0.411 4.958 4.480 0.113 0.000 0.352 142 M C -0.820 175.567 176.300 0.145 0.000 1.170 142 M CA -0.258 55.157 55.300 0.192 0.000 1.053 142 M CB 1.387 34.142 32.600 0.258 0.000 1.601 142 M HN 0.251 nan 8.290 nan 0.000 0.459 143 V N 3.349 123.378 119.914 0.193 0.000 2.540 143 V HA 0.837 5.025 4.120 0.113 0.000 0.302 143 V C -0.435 175.804 176.094 0.242 0.000 1.035 143 V CA -0.506 61.885 62.300 0.152 0.000 0.873 143 V CB 1.677 33.548 31.823 0.081 0.000 0.992 143 V HN 0.952 nan 8.190 nan 0.000 0.428 144 S N 2.169 117.968 115.700 0.164 0.000 2.685 144 S HA 0.478 5.016 4.470 0.113 0.000 0.282 144 S C 0.448 175.107 174.600 0.098 0.000 1.159 144 S CA -0.785 57.536 58.200 0.201 0.000 0.833 144 S CB 1.846 65.154 63.200 0.180 0.000 1.151 144 S HN 0.597 nan 8.310 nan 0.000 0.485 145 E N 0.563 120.825 120.200 0.102 0.000 2.209 145 E HA -0.141 4.277 4.350 0.113 0.000 0.196 145 E C 1.389 178.009 176.600 0.034 0.000 0.993 145 E CA 1.137 57.564 56.400 0.045 0.000 0.819 145 E CB -0.169 29.562 29.700 0.053 0.000 0.745 145 E HN 0.542 nan 8.360 nan 0.000 0.477 146 K N 0.389 120.818 120.400 0.049 0.000 2.044 146 K HA -0.029 4.358 4.320 0.113 0.000 0.204 146 K C 0.876 177.492 176.600 0.026 0.000 1.045 146 K CA 0.933 57.242 56.287 0.035 0.000 0.951 146 K CB 0.242 32.768 32.500 0.043 0.000 0.738 146 K HN 0.141 nan 8.250 nan 0.000 0.443 147 E N -0.112 120.109 120.200 0.034 0.000 2.430 147 E HA 0.389 4.807 4.350 0.113 0.000 0.279 147 E C -1.244 175.370 176.600 0.022 0.000 1.003 147 E CA -0.784 55.627 56.400 0.019 0.000 0.801 147 E CB 1.318 31.026 29.700 0.014 0.000 1.313 147 E HN -0.083 nan 8.360 nan 0.000 0.459 148 I N 1.175 121.744 120.570 -0.002 0.000 2.339 148 I HA 0.456 4.694 4.170 0.113 0.000 0.290 148 I C -0.212 175.872 176.117 -0.055 0.000 0.994 148 I CA -0.637 60.657 61.300 -0.011 0.000 1.191 148 I CB 1.402 39.390 38.000 -0.020 0.000 1.343 148 I HN 0.415 nan 8.210 nan 0.000 0.458 149 R N 6.627 127.079 120.500 -0.080 0.000 2.494 149 R HA 0.696 5.103 4.340 0.113 0.000 0.305 149 R C -1.608 174.464 176.300 -0.380 0.000 0.959 149 R CA -0.509 55.443 56.100 -0.247 0.000 0.864 149 R CB 1.249 31.394 30.300 -0.258 0.000 1.159 149 R HN 0.606 nan 8.270 nan 0.000 0.446 150 L N 5.221 126.154 121.223 -0.482 0.000 2.296 150 L HA 0.533 4.940 4.340 0.113 0.000 0.286 150 L C -1.068 175.438 176.870 -0.606 0.000 1.023 150 L CA -0.644 53.962 54.840 -0.390 0.000 0.812 150 L CB 1.164 43.105 42.059 -0.197 0.000 1.223 150 L HN 0.551 nan 8.230 nan 0.000 0.421 151 F N 1.532 121.461 119.950 -0.035 0.000 2.493 151 F HA 0.333 4.927 4.527 0.112 0.000 0.329 151 F C 0.394 176.167 175.800 -0.045 0.000 1.126 151 F CA -0.945 57.041 58.000 -0.024 0.000 0.937 151 F CB 1.373 40.371 39.000 -0.004 0.000 1.146 151 F HN 0.510 nan 8.300 nan 0.000 0.442 152 D N 0.911 121.398 120.400 0.144 0.000 2.772 152 D HA -0.179 4.528 4.640 0.113 0.000 0.233 152 D C -0.081 176.226 176.300 0.011 0.000 1.143 152 D CA 0.872 54.917 54.000 0.076 0.000 0.700 152 D CB -0.804 40.046 40.800 0.083 0.000 1.076 152 D HN 0.583 nan 8.370 nan 0.000 0.430 153 A N -0.314 122.496 122.820 -0.016 0.000 2.269 153 A HA 0.833 5.220 4.320 0.113 0.000 0.327 153 A C 0.847 178.502 177.584 0.118 0.000 1.112 153 A CA 0.226 52.236 52.037 -0.045 0.000 0.865 153 A CB 1.630 20.564 19.000 -0.110 0.000 1.227 153 A HN 0.239 nan 8.150 nan 0.000 0.498 154 G N -1.202 107.791 108.800 0.322 0.000 2.685 154 G HA2 0.477 4.505 3.960 0.113 0.000 0.298 154 G HA3 0.477 4.505 3.960 0.113 0.000 0.298 154 G C 0.629 175.612 174.900 0.138 0.000 1.277 154 G CA -0.587 44.628 45.100 0.192 0.000 0.986 154 G HN 0.415 nan 8.290 nan 0.000 0.487 155 I N 0.679 121.283 120.570 0.056 0.000 2.194 155 I HA -0.218 4.020 4.170 0.113 0.000 0.246 155 I C 3.077 179.190 176.117 -0.007 0.000 1.093 155 I CA 1.450 62.763 61.300 0.021 0.000 1.355 155 I CB -0.697 37.306 38.000 0.005 0.000 1.046 155 I HN 0.692 nan 8.210 nan 0.000 0.413 156 R N 0.481 120.944 120.500 -0.062 0.000 2.117 156 R HA -0.221 4.187 4.340 0.113 0.000 0.243 156 R C 1.983 178.178 176.300 -0.175 0.000 1.143 156 R CA 1.926 57.937 56.100 -0.148 0.000 0.968 156 R CB -1.263 28.893 30.300 -0.240 0.000 0.863 156 R HN 0.431 nan 8.270 nan 0.000 0.444 157 H N 0.082 119.144 119.070 -0.012 0.000 2.395 157 H HA 0.039 4.662 4.556 0.112 0.000 0.299 157 H C 2.295 177.608 175.328 -0.024 0.000 1.070 157 H CA 1.525 57.562 56.048 -0.018 0.000 1.356 157 H CB -0.033 29.721 29.762 -0.014 0.000 1.401 157 H HN 0.095 nan 8.280 nan 0.000 0.524 158 R N 1.493 122.048 120.500 0.091 0.000 2.092 158 R HA -0.093 4.315 4.340 0.113 0.000 0.231 158 R C 1.745 178.050 176.300 0.008 0.000 1.119 158 R CA 1.451 57.571 56.100 0.034 0.000 0.970 158 R CB -0.131 30.180 30.300 0.019 0.000 0.864 158 R HN 0.431 nan 8.270 nan 0.000 0.440 159 E N -0.449 119.748 120.200 -0.005 0.000 2.058 159 E HA -0.196 4.222 4.350 0.113 0.000 0.194 159 E C 1.895 178.483 176.600 -0.019 0.000 0.997 159 E CA 1.440 57.829 56.400 -0.018 0.000 0.801 159 E CB -0.221 29.461 29.700 -0.031 0.000 0.746 159 E HN 0.477 nan 8.360 nan 0.000 0.450 160 A N 1.014 123.821 122.820 -0.021 0.000 1.898 160 A HA -0.160 4.228 4.320 0.113 0.000 0.216 160 A C 2.169 179.745 177.584 -0.013 0.000 1.181 160 A CA 1.045 53.070 52.037 -0.020 0.000 0.620 160 A CB -0.553 18.432 19.000 -0.024 0.000 0.819 160 A HN 0.137 nan 8.150 nan 0.000 0.442 161 I N 0.053 120.621 120.570 -0.003 0.000 2.226 161 I HA -0.258 3.980 4.170 0.113 0.000 0.245 161 I C 1.935 178.043 176.117 -0.015 0.000 1.100 161 I CA 1.438 62.733 61.300 -0.009 0.000 1.374 161 I CB -0.489 37.507 38.000 -0.006 0.000 1.057 161 I HN 0.255 nan 8.210 nan 0.000 0.413 162 D N 0.735 121.127 120.400 -0.013 0.000 2.103 162 D HA -0.204 4.503 4.640 0.113 0.000 0.190 162 D C 2.241 178.531 176.300 -0.017 0.000 0.997 162 D CA 1.243 55.234 54.000 -0.015 0.000 0.833 162 D CB -0.389 40.403 40.800 -0.013 0.000 0.961 162 D HN 0.038 nan 8.370 nan 0.000 0.447 163 R N 0.357 120.847 120.500 -0.017 0.000 2.134 163 R HA -0.106 4.302 4.340 0.113 0.000 0.248 163 R C 2.497 178.786 176.300 -0.019 0.000 1.143 163 R CA 0.842 56.931 56.100 -0.018 0.000 0.957 163 R CB -1.017 29.271 30.300 -0.019 0.000 0.867 163 R HN 0.286 nan 8.270 nan 0.000 0.441 164 L N -0.778 120.433 121.223 -0.022 0.000 2.072 164 L HA -0.127 4.281 4.340 0.113 0.000 0.205 164 L C 1.762 178.616 176.870 -0.027 0.000 1.079 164 L CA 0.515 55.340 54.840 -0.025 0.000 0.752 164 L CB -0.349 41.693 42.059 -0.029 0.000 0.906 164 L HN 0.142 nan 8.230 nan 0.000 0.436 165 L N -0.361 120.847 121.223 -0.025 0.000 2.353 165 L HA -0.109 4.298 4.340 0.113 0.000 0.220 165 L C 2.335 179.191 176.870 -0.022 0.000 1.133 165 L CA 1.628 56.453 54.840 -0.026 0.000 0.798 165 L CB -1.207 40.837 42.059 -0.024 0.000 0.922 165 L HN 0.169 nan 8.230 nan 0.000 0.445 166 A N -1.457 121.352 122.820 -0.020 0.000 1.944 166 A HA -0.025 4.362 4.320 0.113 0.000 0.207 166 A C 2.186 179.760 177.584 -0.017 0.000 1.265 166 A CA 1.042 53.069 52.037 -0.017 0.000 0.712 166 A CB -0.574 18.417 19.000 -0.015 0.000 0.915 166 A HN 0.406 nan 8.150 nan 0.000 0.470 167 T N -2.923 111.621 114.554 -0.017 0.000 3.088 167 T HA 0.414 4.831 4.350 0.113 0.000 0.259 167 T C 1.185 175.874 174.700 -0.018 0.000 1.122 167 T CA 1.075 63.166 62.100 -0.016 0.000 1.095 167 T CB -0.679 68.180 68.868 -0.015 0.000 0.930 167 T HN 1.909 nan 8.240 nan 0.000 0.508 168 G N 1.251 110.037 108.800 -0.022 0.000 2.846 168 G HA2 -0.070 3.958 3.960 0.113 0.000 0.660 168 G HA3 -0.070 3.958 3.960 0.113 0.000 0.660 168 G C -0.237 174.647 174.900 -0.026 0.000 1.464 168 G CA -0.509 44.575 45.100 -0.026 0.000 0.891 168 G HN 1.391 nan 8.290 nan 0.000 0.552 169 V N -1.453 118.443 119.914 -0.030 0.000 2.881 169 V HA 0.679 4.866 4.120 0.113 0.000 0.303 169 V C 1.226 177.309 176.094 -0.019 0.000 1.070 169 V CA -0.600 61.684 62.300 -0.027 0.000 1.074 169 V CB 1.016 32.817 31.823 -0.036 0.000 1.012 169 V HN 0.923 nan 8.190 nan 0.000 0.482 170 R N 1.936 122.429 120.500 -0.012 0.000 2.638 170 R HA 0.088 4.496 4.340 0.113 0.000 0.268 170 R C 0.165 176.462 176.300 -0.005 0.000 1.006 170 R CA 0.005 56.102 56.100 -0.005 0.000 1.088 170 R CB 0.169 30.471 30.300 0.004 0.000 0.950 170 R HN 0.766 nan 8.270 nan 0.000 0.419 171 E N 1.977 122.174 120.200 -0.005 0.000 2.384 171 E HA 0.024 4.442 4.350 0.113 0.000 0.266 171 E C -0.282 176.320 176.600 0.004 0.000 1.012 171 E CA -0.061 56.337 56.400 -0.004 0.000 0.901 171 E CB 0.865 30.563 29.700 -0.004 0.000 0.967 171 E HN 0.204 nan 8.360 nan 0.000 0.435 172 V N 5.381 125.298 119.914 0.006 0.000 2.455 172 V HA 0.102 4.290 4.120 0.113 0.000 0.273 172 V C -1.700 174.404 176.094 0.017 0.000 1.045 172 V CA -1.345 60.965 62.300 0.016 0.000 0.976 172 V CB 0.357 32.192 31.823 0.020 0.000 0.993 172 V HN 0.565 nan 8.190 nan 0.000 0.475 173 P HA 0.090 nan 4.420 nan 0.000 0.270 173 P C -0.089 177.218 177.300 0.010 0.000 1.227 173 P CA -0.219 62.886 63.100 0.010 0.000 0.788 173 P CB 0.290 31.995 31.700 0.008 0.000 0.926 174 Q N 0.111 119.909 119.800 -0.002 0.000 2.364 174 Q HA 0.252 4.660 4.340 0.113 0.000 0.267 174 Q C 0.761 176.752 176.000 -0.016 0.000 0.999 174 Q CA -0.183 55.615 55.803 -0.008 0.000 0.886 174 Q CB 0.181 28.905 28.738 -0.022 0.000 1.243 174 Q HN 0.684 nan 8.270 nan 0.000 0.415 175 S N 2.028 117.723 115.700 -0.009 0.000 2.614 175 S HA 0.495 5.033 4.470 0.113 0.000 0.265 175 S C 0.042 174.606 174.600 -0.059 0.000 1.303 175 S CA -0.796 57.397 58.200 -0.011 0.000 1.000 175 S CB 0.937 64.140 63.200 0.004 0.000 0.935 175 S HN 0.687 nan 8.310 nan 0.000 0.551 176 R N 0.716 121.174 120.500 -0.071 0.000 2.494 176 R HA 0.447 4.855 4.340 0.113 0.000 0.305 176 R C -0.056 176.229 176.300 -0.026 0.000 0.959 176 R CA -0.408 55.585 56.100 -0.178 0.000 0.864 176 R CB 1.339 31.297 30.300 -0.570 0.000 1.159 176 R HN 0.928 nan 8.270 nan 0.000 0.446 177 S N 2.309 117.987 115.700 -0.036 0.000 2.584 177 S HA 0.295 4.833 4.470 0.113 0.000 0.270 177 S C -0.110 174.572 174.600 0.137 0.000 1.346 177 S CA -0.666 57.547 58.200 0.022 0.000 1.018 177 S CB 1.660 64.848 63.200 -0.020 0.000 0.899 177 S HN 0.429 nan 8.310 nan 0.000 0.542 178 V N 1.093 121.067 119.914 0.100 0.000 2.925 178 V HA 0.492 4.679 4.120 0.113 0.000 0.311 178 V C -1.576 174.541 176.094 0.039 0.000 1.104 178 V CA -0.841 61.523 62.300 0.107 0.000 0.954 178 V CB 2.146 34.010 31.823 0.069 0.000 1.022 178 V HN 1.097 nan 8.190 nan 0.000 0.427 179 D N 3.364 123.790 120.400 0.042 0.000 2.232 179 D HA 0.381 5.089 4.640 0.113 0.000 0.242 179 D C 0.423 176.739 176.300 0.026 0.000 1.093 179 D CA 0.084 54.102 54.000 0.030 0.000 0.845 179 D CB 2.006 42.829 40.800 0.038 0.000 1.124 179 D HN 0.544 nan 8.370 nan 0.000 0.467 180 V N 1.496 121.422 119.914 0.019 0.000 3.276 180 V HA 0.147 4.334 4.120 0.113 0.000 0.319 180 V C 1.360 177.504 176.094 0.084 0.000 1.427 180 V CA 0.552 62.858 62.300 0.009 0.000 1.102 180 V CB -0.236 31.551 31.823 -0.059 0.000 1.020 180 V HN 0.465 nan 8.190 nan 0.000 0.456 181 S N -0.616 115.156 115.700 0.121 0.000 2.496 181 S HA 0.048 4.586 4.470 0.113 0.000 0.224 181 S C 0.533 175.280 174.600 0.245 0.000 0.996 181 S CA 0.187 58.516 58.200 0.215 0.000 0.927 181 S CB -0.458 62.814 63.200 0.120 0.000 0.774 181 S HN 0.628 nan 8.310 nan 0.000 0.524 182 D N 1.964 122.469 120.400 0.175 0.000 2.354 182 D HA 0.357 5.065 4.640 0.113 0.000 0.247 182 D C -0.795 175.625 176.300 0.201 0.000 1.138 182 D CA -0.007 54.065 54.000 0.121 0.000 0.958 182 D CB 0.936 41.778 40.800 0.071 0.000 1.144 182 D HN 0.166 nan 8.370 nan 0.000 0.458 183 D N 0.196 120.660 120.400 0.107 0.000 2.739 183 D HA 0.174 4.882 4.640 0.113 0.000 0.335 183 D C -1.629 174.731 176.300 0.099 0.000 1.216 183 D CA -1.402 52.695 54.000 0.161 0.000 0.808 183 D CB 0.683 41.500 40.800 0.029 0.000 1.121 183 D HN -0.001 nan 8.370 nan 0.000 0.499 184 P HA -0.114 nan 4.420 nan 0.000 0.220 184 P C 1.058 178.388 177.300 0.050 0.000 1.148 184 P CA 0.739 63.868 63.100 0.049 0.000 0.803 184 P CB 0.154 31.873 31.700 0.032 0.000 0.782 185 S N -1.657 114.088 115.700 0.075 0.000 2.575 185 S HA 0.321 4.859 4.470 0.113 0.000 0.215 185 S C 1.434 176.097 174.600 0.105 0.000 0.966 185 S CA 0.300 58.544 58.200 0.074 0.000 0.911 185 S CB -1.156 62.088 63.200 0.072 0.000 0.780 185 S HN 0.319 nan 8.310 nan 0.000 0.514 186 G N 1.215 110.088 108.800 0.122 0.000 2.272 186 G HA2 -0.327 3.700 3.960 0.113 0.000 0.280 186 G HA3 -0.327 3.700 3.960 0.113 0.000 0.280 186 G C 0.122 175.113 174.900 0.152 0.000 1.067 186 G CA 0.241 45.403 45.100 0.104 0.000 0.902 186 G HN 0.550 nan 8.290 nan 0.000 0.500 187 F N 0.568 120.575 119.950 0.094 0.000 2.063 187 F HA -0.182 4.414 4.527 0.115 0.000 0.298 187 F C 2.733 178.604 175.800 0.118 0.000 1.109 187 F CA 2.589 60.665 58.000 0.127 0.000 1.212 187 F CB -0.161 38.970 39.000 0.219 0.000 0.973 187 F HN 0.308 nan 8.300 nan 0.000 0.480 188 R N -0.293 120.322 120.500 0.191 0.000 2.103 188 R HA -0.229 4.178 4.340 0.113 0.000 0.242 188 R C 2.450 178.711 176.300 -0.064 0.000 1.142 188 R CA 1.869 57.986 56.100 0.028 0.000 0.960 188 R CB -0.518 29.801 30.300 0.031 0.000 0.858 188 R HN 0.341 nan 8.270 nan 0.000 0.439 189 R N 1.020 121.500 120.500 -0.034 0.000 2.075 189 R HA -0.083 4.325 4.340 0.113 0.000 0.232 189 R C 2.128 178.391 176.300 -0.062 0.000 1.126 189 R CA 1.316 57.394 56.100 -0.037 0.000 0.963 189 R CB -0.008 30.285 30.300 -0.013 0.000 0.858 189 R HN 0.118 nan 8.270 nan 0.000 0.435 190 R N -0.060 120.388 120.500 -0.085 0.000 2.092 190 R HA -0.060 4.347 4.340 0.113 0.000 0.231 190 R C 2.259 178.465 176.300 -0.157 0.000 1.119 190 R CA 1.391 57.432 56.100 -0.098 0.000 0.970 190 R CB -0.243 30.011 30.300 -0.076 0.000 0.864 190 R HN 0.107 nan 8.270 nan 0.000 0.440 191 V N 1.099 120.837 119.914 -0.292 0.000 2.343 191 V HA -0.245 3.942 4.120 0.113 0.000 0.247 191 V C 2.454 178.480 176.094 -0.113 0.000 1.051 191 V CA 2.005 64.145 62.300 -0.267 0.000 1.036 191 V CB -0.677 30.915 31.823 -0.385 0.000 0.654 191 V HN 0.401 nan 8.190 nan 0.000 0.451 192 A N -0.362 122.403 122.820 -0.090 0.000 1.972 192 A HA -0.149 4.238 4.320 0.113 0.000 0.219 192 A C 2.379 179.943 177.584 -0.032 0.000 1.169 192 A CA 1.959 53.968 52.037 -0.047 0.000 0.635 192 A CB -0.600 18.379 19.000 -0.036 0.000 0.810 192 A HN 0.348 nan 8.150 nan 0.000 0.446 193 V N -0.232 119.664 119.914 -0.030 0.000 2.343 193 V HA -0.241 3.947 4.120 0.113 0.000 0.247 193 V C 3.051 179.150 176.094 0.008 0.000 1.051 193 V CA 1.911 64.206 62.300 -0.009 0.000 1.036 193 V CB -1.198 30.626 31.823 0.001 0.000 0.654 193 V HN 0.614 nan 8.190 nan 0.000 0.451 194 A N -0.226 122.609 122.820 0.026 0.000 1.902 194 A HA -0.161 4.227 4.320 0.113 0.000 0.217 194 A C 2.400 179.996 177.584 0.020 0.000 1.181 194 A CA 2.026 54.120 52.037 0.094 0.000 0.623 194 A CB -0.730 18.346 19.000 0.127 0.000 0.818 194 A HN 0.322 nan 8.150 nan 0.000 0.443 195 V N 0.753 120.665 119.914 -0.002 0.000 2.332 195 V HA -0.279 3.909 4.120 0.113 0.000 0.248 195 V C 2.169 178.232 176.094 -0.052 0.000 1.055 195 V CA 2.419 64.707 62.300 -0.020 0.000 1.038 195 V CB -0.823 30.993 31.823 -0.012 0.000 0.651 195 V HN 0.506 nan 8.190 nan 0.000 0.450 196 D N -0.363 120.008 120.400 -0.048 0.000 2.144 196 D HA -0.139 4.569 4.640 0.113 0.000 0.199 196 D C 2.255 178.493 176.300 -0.103 0.000 0.984 196 D CA 1.105 55.069 54.000 -0.060 0.000 0.834 196 D CB -0.145 40.632 40.800 -0.039 0.000 0.955 196 D HN 0.572 nan 8.370 nan 0.000 0.465 197 E N 0.048 120.166 120.200 -0.136 0.000 2.106 197 E HA -0.082 4.335 4.350 0.113 0.000 0.192 197 E C 2.304 178.641 176.600 -0.438 0.000 0.984 197 E CA 0.333 56.584 56.400 -0.247 0.000 0.806 197 E CB 0.064 29.634 29.700 -0.217 0.000 0.750 197 E HN 0.315 nan 8.360 nan 0.000 0.458 198 I N 1.367 121.675 120.570 -0.437 0.000 2.142 198 I HA -0.269 3.968 4.170 0.113 0.000 0.240 198 I C 2.611 178.603 176.117 -0.209 0.000 1.078 198 I CA 1.036 62.106 61.300 -0.383 0.000 1.343 198 I CB -0.345 37.543 38.000 -0.187 0.000 1.046 198 I HN 0.056 nan 8.210 nan 0.000 0.405 199 A N 0.712 123.452 122.820 -0.132 0.000 1.948 199 A HA -0.219 4.168 4.320 0.113 0.000 0.220 199 A C 2.412 179.944 177.584 -0.087 0.000 1.177 199 A CA 2.040 54.029 52.037 -0.080 0.000 0.636 199 A CB -0.853 18.114 19.000 -0.055 0.000 0.815 199 A HN 0.468 nan 8.150 nan 0.000 0.449 200 A N -2.187 120.564 122.820 -0.115 0.000 2.206 200 A HA 0.385 4.773 4.320 0.113 0.000 0.211 200 A C 1.840 179.352 177.584 -0.119 0.000 1.158 200 A CA 1.339 53.316 52.037 -0.102 0.000 0.761 200 A CB -0.824 18.117 19.000 -0.098 0.000 0.801 200 A HN 1.967 nan 8.150 nan 0.000 0.473 201 G N -1.182 107.516 108.800 -0.170 0.000 2.144 201 G HA2 -0.235 3.793 3.960 0.113 0.000 0.218 201 G HA3 -0.235 3.793 3.960 0.113 0.000 0.218 201 G C 0.943 175.712 174.900 -0.219 0.000 0.988 201 G CA 0.421 45.416 45.100 -0.175 0.000 0.659 201 G HN 0.473 nan 8.290 nan 0.000 0.522 202 R N -0.994 119.330 120.500 -0.295 0.000 2.115 202 R HA 0.227 4.634 4.340 0.113 0.000 0.226 202 R C 0.975 177.208 176.300 -0.112 0.000 1.100 202 R CA 1.870 57.842 56.100 -0.213 0.000 0.980 202 R CB -0.071 30.094 30.300 -0.225 0.000 0.875 202 R HN 0.853 nan 8.270 nan 0.000 0.445 203 Y N -5.739 114.461 120.300 -0.167 0.000 2.779 203 Y HA 0.315 4.932 4.550 0.113 0.000 0.340 203 Y C 0.393 176.139 175.900 -0.257 0.000 1.252 203 Y CA -1.177 56.793 58.100 -0.217 0.000 1.072 203 Y CB 0.428 38.838 38.460 -0.083 0.000 1.343 203 Y HN -0.225 nan 8.280 nan 0.000 0.450 204 H N 0.050 119.251 119.070 0.218 0.000 2.553 204 H HA 0.342 4.966 4.556 0.112 0.000 0.276 204 H C -0.337 175.094 175.328 0.172 0.000 0.979 204 H CA 0.680 56.803 56.048 0.125 0.000 1.268 204 H CB 0.955 30.767 29.762 0.082 0.000 1.450 204 H HN 0.540 nan 8.280 nan 0.000 0.527 205 K N 0.675 121.292 120.400 0.362 0.000 2.542 205 K HA 0.438 4.826 4.320 0.113 0.000 0.259 205 K C -1.953 174.752 176.600 0.174 0.000 0.932 205 K CA -0.511 55.923 56.287 0.246 0.000 0.820 205 K CB 3.069 35.660 32.500 0.151 0.000 1.345 205 K HN -0.078 nan 8.250 nan 0.000 0.432 206 V N 4.784 124.776 119.914 0.130 0.000 2.888 206 V HA 0.539 4.727 4.120 0.113 0.000 0.309 206 V C -1.539 174.582 176.094 0.044 0.000 1.114 206 V CA -0.882 61.413 62.300 -0.007 0.000 0.940 206 V CB 1.922 33.648 31.823 -0.161 0.000 1.021 206 V HN 0.715 nan 8.190 nan 0.000 0.426 207 I N 6.662 127.249 120.570 0.029 0.000 2.304 207 I HA 0.466 4.704 4.170 0.113 0.000 0.291 207 I C 0.001 176.166 176.117 0.079 0.000 1.018 207 I CA 0.348 61.690 61.300 0.070 0.000 1.260 207 I CB 1.157 39.194 38.000 0.061 0.000 1.390 207 I HN 0.426 nan 8.210 nan 0.000 0.475 208 L N 5.457 126.764 121.223 0.140 0.000 2.332 208 L HA 0.791 5.199 4.340 0.113 0.000 0.269 208 L C 0.187 177.288 176.870 0.385 0.000 1.016 208 L CA -0.535 54.416 54.840 0.184 0.000 0.809 208 L CB 1.912 44.021 42.059 0.083 0.000 1.280 208 L HN 0.689 nan 8.230 nan 0.000 0.447 209 S N 0.427 116.331 115.700 0.340 0.000 2.685 209 S HA 0.816 5.353 4.470 0.113 0.000 0.282 209 S C -1.124 173.541 174.600 0.109 0.000 1.159 209 S CA -1.026 57.278 58.200 0.174 0.000 0.833 209 S CB 2.540 65.748 63.200 0.013 0.000 1.151 209 S HN 0.764 nan 8.310 nan 0.000 0.485 210 R N -0.552 119.854 120.500 -0.156 0.000 2.651 210 R HA 0.725 5.133 4.340 0.113 0.000 0.278 210 R C -1.431 174.773 176.300 -0.162 0.000 1.010 210 R CA -0.777 55.245 56.100 -0.129 0.000 0.896 210 R CB 0.686 30.871 30.300 -0.190 0.000 1.211 210 R HN 0.668 nan 8.270 nan 0.000 0.456 211 C N 2.311 121.556 119.300 -0.091 0.000 2.527 211 C HA 0.478 5.006 4.460 0.113 0.000 0.396 211 C C 0.249 175.236 174.990 -0.006 0.000 1.289 211 C CA -0.426 58.581 59.018 -0.019 0.000 2.047 211 C CB 0.674 28.363 27.740 -0.086 0.000 2.568 211 C HN 0.512 nan 8.230 nan 0.000 0.573 212 V N 4.298 124.243 119.914 0.052 0.000 2.409 212 V HA 0.286 4.473 4.120 0.113 0.000 0.291 212 V C -0.100 176.047 176.094 0.088 0.000 1.020 212 V CA -0.423 61.897 62.300 0.033 0.000 0.848 212 V CB 1.329 33.146 31.823 -0.010 0.000 0.990 212 V HN 0.775 nan 8.190 nan 0.000 0.430 213 E N 3.124 123.354 120.200 0.050 0.000 2.354 213 E HA 0.296 4.714 4.350 0.113 0.000 0.269 213 E C -0.513 176.088 176.600 0.001 0.000 1.036 213 E CA -0.261 56.175 56.400 0.059 0.000 0.876 213 E CB 1.927 31.637 29.700 0.016 0.000 1.009 213 E HN 0.373 nan 8.360 nan 0.000 0.416 214 V N 5.391 125.277 119.914 -0.047 0.000 2.350 214 V HA 0.142 4.329 4.120 0.113 0.000 0.276 214 V C -1.518 174.421 176.094 -0.259 0.000 1.028 214 V CA -1.218 60.927 62.300 -0.258 0.000 0.860 214 V CB 1.350 32.923 31.823 -0.418 0.000 0.990 214 V HN 0.542 nan 8.190 nan 0.000 0.453 215 P HA 0.133 nan 4.420 nan 0.000 0.255 215 P C -0.396 176.973 177.300 0.116 0.000 1.301 215 P CA 0.354 63.463 63.100 0.015 0.000 0.817 215 P CB -0.225 31.543 31.700 0.113 0.000 1.259 216 F N -2.223 117.753 119.950 0.044 0.000 2.599 216 F HA 0.808 5.387 4.527 0.087 0.000 0.311 216 F C -0.403 175.431 175.800 0.057 0.000 1.076 216 F CA -2.275 55.750 58.000 0.042 0.000 0.937 216 F CB 0.585 39.600 39.000 0.024 0.000 1.282 216 F HN -0.227 nan 8.300 nan 0.000 0.460 217 A N 2.676 125.627 122.820 0.218 0.000 2.462 217 A HA 0.590 4.977 4.320 0.113 0.000 0.243 217 A C -0.170 177.550 177.584 0.226 0.000 1.076 217 A CA -0.361 51.778 52.037 0.170 0.000 0.773 217 A CB -0.162 18.940 19.000 0.169 0.000 1.010 217 A HN 0.974 nan 8.150 nan 0.000 0.493 218 I N -0.831 119.820 120.570 0.135 0.000 2.797 218 I HA 0.491 4.728 4.170 0.113 0.000 0.307 218 I C -0.556 175.633 176.117 0.120 0.000 1.033 218 I CA -0.927 60.423 61.300 0.083 0.000 1.071 218 I CB 1.991 39.897 38.000 -0.157 0.000 1.255 218 I HN 0.507 nan 8.210 nan 0.000 0.445 219 D N 3.383 123.838 120.400 0.092 0.000 2.339 219 D HA 0.181 4.888 4.640 0.113 0.000 0.241 219 D C 0.376 176.728 176.300 0.086 0.000 1.183 219 D CA -0.070 54.013 54.000 0.139 0.000 0.859 219 D CB 0.790 41.655 40.800 0.107 0.000 1.067 219 D HN 0.541 nan 8.370 nan 0.000 0.484 220 F N 4.113 124.109 119.950 0.076 0.000 2.113 220 F HA -0.008 4.557 4.527 0.063 0.000 0.297 220 F C -0.679 175.196 175.800 0.125 0.000 1.103 220 F CA 0.657 58.700 58.000 0.072 0.000 1.248 220 F CB -1.270 37.755 39.000 0.042 0.000 0.999 220 F HN 0.440 nan 8.300 nan 0.000 0.475 221 P HA -0.117 nan 4.420 nan 0.000 0.217 221 P C 1.921 179.345 177.300 0.207 0.000 1.151 221 P CA 1.402 64.640 63.100 0.231 0.000 0.828 221 P CB -0.013 31.782 31.700 0.159 0.000 0.788 222 L N -1.483 119.823 121.223 0.140 0.000 2.056 222 L HA -0.127 4.281 4.340 0.113 0.000 0.207 222 L C 2.297 179.220 176.870 0.089 0.000 1.078 222 L CA 1.609 56.509 54.840 0.100 0.000 0.749 222 L CB -1.454 40.649 42.059 0.073 0.000 0.901 222 L HN 0.013 nan 8.230 nan 0.000 0.433 223 T N -1.184 113.410 114.554 0.067 0.000 2.708 223 T HA -0.262 4.156 4.350 0.113 0.000 0.266 223 T C 1.670 176.422 174.700 0.088 0.000 1.037 223 T CA 1.509 63.630 62.100 0.035 0.000 1.146 223 T CB -0.399 68.406 68.868 -0.105 0.000 0.865 223 T HN 0.313 nan 8.240 nan 0.000 0.435 224 Y N 2.315 122.635 120.300 0.033 0.000 2.081 224 Y HA -0.266 4.349 4.550 0.108 0.000 0.280 224 Y C 2.518 178.508 175.900 0.149 0.000 1.163 224 Y CA 1.570 59.733 58.100 0.105 0.000 1.135 224 Y CB -0.228 38.277 38.460 0.076 0.000 0.970 224 Y HN 0.028 nan 8.280 nan 0.000 0.498 225 R N -0.556 119.979 120.500 0.059 0.000 2.083 225 R HA -0.190 4.217 4.340 0.113 0.000 0.237 225 R C 2.178 178.390 176.300 -0.146 0.000 1.137 225 R CA 1.659 57.725 56.100 -0.056 0.000 0.951 225 R CB -0.786 29.538 30.300 0.041 0.000 0.851 225 R HN 0.386 nan 8.270 nan 0.000 0.434 226 L N 0.353 121.534 121.223 -0.070 0.000 2.017 226 L HA -0.035 4.372 4.340 0.113 0.000 0.208 226 L C 2.161 178.882 176.870 -0.248 0.000 1.073 226 L CA 2.195 56.995 54.840 -0.065 0.000 0.745 226 L CB -1.037 41.054 42.059 0.054 0.000 0.894 226 L HN 0.208 nan 8.230 nan 0.000 0.432 227 G N -1.294 107.348 108.800 -0.264 0.000 2.408 227 G HA2 -0.306 3.722 3.960 0.113 0.000 0.217 227 G HA3 -0.306 3.722 3.960 0.113 0.000 0.217 227 G C 1.736 176.107 174.900 -0.883 0.000 1.150 227 G CA 0.730 45.484 45.100 -0.577 0.000 0.776 227 G HN 0.330 nan 8.290 nan 0.000 0.542 228 R N 0.824 120.908 120.500 -0.693 0.000 2.120 228 R HA 0.079 4.486 4.340 0.113 0.000 0.234 228 R C 2.503 178.527 176.300 -0.460 0.000 1.123 228 R CA 0.954 56.672 56.100 -0.637 0.000 0.975 228 R CB -0.473 29.539 30.300 -0.480 0.000 0.866 228 R HN 0.272 nan 8.270 nan 0.000 0.446 229 R N -0.974 119.264 120.500 -0.437 0.000 2.193 229 R HA -0.078 4.329 4.340 0.113 0.000 0.229 229 R C 0.637 176.545 176.300 -0.653 0.000 1.110 229 R CA 1.141 56.953 56.100 -0.479 0.000 0.988 229 R CB -0.111 29.885 30.300 -0.507 0.000 0.871 229 R HN 0.450 nan 8.270 nan 0.000 0.458 230 H N -0.853 117.926 119.070 -0.485 0.000 2.512 230 H HA 0.321 4.945 4.556 0.112 0.000 0.276 230 H C -0.256 174.854 175.328 -0.365 0.000 1.126 230 H CA -0.172 55.624 56.048 -0.419 0.000 1.060 230 H CB 0.459 29.843 29.762 -0.631 0.000 1.646 230 H HN 0.073 nan 8.280 nan 0.000 0.571 231 N N 0.644 119.153 118.700 -0.318 0.000 2.455 231 N HA 0.157 4.965 4.740 0.113 0.000 0.278 231 N C -0.370 175.032 175.510 -0.180 0.000 1.291 231 N CA -0.209 52.676 53.050 -0.276 0.000 0.780 231 N CB 2.757 40.922 38.487 -0.536 0.000 1.520 231 N HN 0.083 nan 8.380 nan 0.000 0.486 232 T N -1.667 112.831 114.554 -0.093 0.000 3.418 232 T HA 0.389 4.807 4.350 0.113 0.000 0.315 232 T C -2.832 171.870 174.700 0.003 0.000 1.447 232 T CA -1.250 60.825 62.100 -0.041 0.000 1.641 232 T CB 0.881 69.731 68.868 -0.030 0.000 0.904 232 T HN 0.204 nan 8.240 nan 0.000 0.640 233 P HA 0.374 nan 4.420 nan 0.000 0.278 233 P C 1.078 178.399 177.300 0.034 0.000 1.258 233 P CA -0.596 62.546 63.100 0.069 0.000 0.811 233 P CB 1.685 33.472 31.700 0.145 0.000 1.063 234 V N 0.074 120.011 119.914 0.039 0.000 2.453 234 V HA -0.039 4.149 4.120 0.113 0.000 0.247 234 V C 1.220 177.286 176.094 -0.046 0.000 1.048 234 V CA 1.622 63.925 62.300 0.006 0.000 1.049 234 V CB -0.738 31.102 31.823 0.027 0.000 0.672 234 V HN 0.567 nan 8.190 nan 0.000 0.457 235 R N -0.508 119.972 120.500 -0.033 0.000 2.764 235 R HA 0.644 5.052 4.340 0.113 0.000 0.270 235 R C -0.810 175.477 176.300 -0.022 0.000 1.014 235 R CA -0.037 55.974 56.100 -0.150 0.000 0.904 235 R CB 2.066 32.255 30.300 -0.184 0.000 1.236 235 R HN 0.353 nan 8.270 nan 0.000 0.466 236 S N 0.146 115.803 115.700 -0.073 0.000 2.618 236 S HA 0.883 5.421 4.470 0.113 0.000 0.277 236 S C -0.926 173.818 174.600 0.240 0.000 1.138 236 S CA -0.806 57.489 58.200 0.159 0.000 0.844 236 S CB 1.969 65.373 63.200 0.341 0.000 1.127 236 S HN 0.524 nan 8.310 nan 0.000 0.474 237 F N -0.485 119.566 119.950 0.168 0.000 2.668 237 F HA 0.899 5.493 4.527 0.111 0.000 0.309 237 F C -1.985 173.824 175.800 0.014 0.000 1.117 237 F CA -1.271 56.805 58.000 0.127 0.000 0.951 237 F CB 1.393 40.531 39.000 0.230 0.000 1.323 237 F HN 0.736 nan 8.300 nan 0.000 0.451 238 L N 4.053 125.329 121.223 0.088 0.000 2.562 238 L HA 0.814 5.222 4.340 0.113 0.000 0.266 238 L C -2.057 174.940 176.870 0.212 0.000 0.949 238 L CA -0.605 54.238 54.840 0.006 0.000 0.879 238 L CB 1.958 43.838 42.059 -0.297 0.000 1.278 238 L HN 0.949 nan 8.230 nan 0.000 0.404 239 L N 1.883 123.167 121.223 0.100 0.000 2.434 239 L HA 0.785 5.193 4.340 0.113 0.000 0.260 239 L C -1.112 175.458 176.870 -0.500 0.000 0.983 239 L CA -0.527 54.201 54.840 -0.186 0.000 0.820 239 L CB 2.022 44.100 42.059 0.032 0.000 1.361 239 L HN 0.758 nan 8.230 nan 0.000 0.410 240 Q N 2.379 121.633 119.800 -0.909 0.000 2.337 240 Q HA 0.721 5.128 4.340 0.113 0.000 0.264 240 Q C -2.167 173.574 176.000 -0.432 0.000 1.007 240 Q CA -0.617 54.812 55.803 -0.624 0.000 0.727 240 Q CB 1.931 30.299 28.738 -0.616 0.000 1.256 240 Q HN 0.831 nan 8.270 nan 0.000 0.467 241 L N 3.426 124.506 121.223 -0.238 0.000 2.580 241 L HA 0.549 4.957 4.340 0.113 0.000 0.266 241 L C 0.224 177.069 176.870 -0.041 0.000 0.955 241 L CA 0.853 55.604 54.840 -0.150 0.000 0.886 241 L CB 1.814 43.840 42.059 -0.056 0.000 1.263 241 L HN 0.718 nan 8.230 nan 0.000 0.406 242 G N 3.225 111.987 108.800 -0.063 0.000 2.341 242 G HA2 0.067 4.094 3.960 0.113 0.000 0.292 242 G HA3 0.067 4.094 3.960 0.113 0.000 0.292 242 G C 1.045 175.950 174.900 0.007 0.000 1.021 242 G CA 0.958 46.051 45.100 -0.011 0.000 0.905 242 G HN 2.158 nan 8.290 nan 0.000 0.508 243 G N -1.858 106.924 108.800 -0.030 0.000 2.175 243 G HA2 -0.215 3.813 3.960 0.113 0.000 0.244 243 G HA3 -0.215 3.813 3.960 0.113 0.000 0.244 243 G C 0.286 175.160 174.900 -0.043 0.000 0.982 243 G CA 0.276 45.361 45.100 -0.024 0.000 0.641 243 G HN 1.303 nan 8.290 nan 0.000 0.527 244 I N 1.119 121.647 120.570 -0.071 0.000 2.404 244 I HA 0.500 4.737 4.170 0.113 0.000 0.293 244 I C 0.551 176.516 176.117 -0.252 0.000 0.992 244 I CA -0.867 60.357 61.300 -0.128 0.000 1.149 244 I CB 1.463 39.390 38.000 -0.122 0.000 1.315 244 I HN -0.030 nan 8.210 nan 0.000 0.446 245 R N 4.688 124.944 120.500 -0.406 0.000 2.532 245 R HA 0.880 5.288 4.340 0.113 0.000 0.295 245 R C -0.842 175.060 176.300 -0.663 0.000 0.968 245 R CA -0.685 54.985 56.100 -0.717 0.000 0.916 245 R CB 2.151 31.651 30.300 -1.333 0.000 1.124 245 R HN 0.753 nan 8.270 nan 0.000 0.463 246 A N 2.442 125.047 122.820 -0.359 0.000 2.606 246 A HA 0.690 5.077 4.320 0.113 0.000 0.293 246 A C -1.749 175.923 177.584 0.147 0.000 1.082 246 A CA -0.763 51.290 52.037 0.027 0.000 0.685 246 A CB 1.477 20.581 19.000 0.173 0.000 1.284 246 A HN 0.558 nan 8.150 nan 0.000 0.408 247 L N -1.703 119.462 121.223 -0.097 0.000 2.465 247 L HA 1.072 5.480 4.340 0.113 0.000 0.257 247 L C -0.214 175.987 176.870 -1.116 0.000 0.988 247 L CA 0.039 54.519 54.840 -0.600 0.000 0.827 247 L CB 1.700 43.654 42.059 -0.175 0.000 1.397 247 L HN 1.781 nan 8.230 nan 0.000 0.410 248 G N -0.042 107.770 108.800 -1.647 0.000 2.547 248 G HA2 0.522 4.550 3.960 0.113 0.000 0.291 248 G HA3 0.522 4.550 3.960 0.113 0.000 0.291 248 G C -2.369 171.967 174.900 -0.939 0.000 1.471 248 G CA -0.596 43.799 45.100 -1.175 0.000 0.798 248 G HN 0.542 nan 8.290 nan 0.000 0.504 249 Y N 0.984 121.244 120.300 -0.067 0.000 2.842 249 Y HA 0.583 5.201 4.550 0.113 0.000 0.334 249 Y C 0.883 176.829 175.900 0.076 0.000 1.019 249 Y CA -1.128 56.974 58.100 0.004 0.000 1.258 249 Y CB 1.484 39.925 38.460 -0.032 0.000 1.106 249 Y HN 0.449 nan 8.280 nan 0.000 0.545 250 S N 4.863 120.693 115.700 0.216 0.000 2.516 250 S HA 0.125 4.663 4.470 0.113 0.000 0.282 250 S C -1.296 173.391 174.600 0.144 0.000 1.286 250 S CA -1.087 57.230 58.200 0.194 0.000 1.066 250 S CB 0.765 64.094 63.200 0.215 0.000 0.884 250 S HN 0.441 nan 8.310 nan 0.000 0.491 251 P HA 0.073 nan 4.420 nan 0.000 0.240 251 P C -0.170 177.170 177.300 0.067 0.000 1.190 251 P CA 0.567 63.728 63.100 0.102 0.000 0.781 251 P CB -0.060 31.699 31.700 0.099 0.000 0.931 252 E N -1.018 119.217 120.200 0.058 0.000 2.401 252 E HA 0.307 4.725 4.350 0.113 0.000 0.280 252 E C -1.401 175.231 176.600 0.054 0.000 1.039 252 E CA -0.975 55.452 56.400 0.044 0.000 0.814 252 E CB 0.556 30.267 29.700 0.018 0.000 1.275 252 E HN -0.154 nan 8.360 nan 0.000 0.448 253 L N 2.535 123.790 121.223 0.053 0.000 2.331 253 L HA 0.190 4.598 4.340 0.113 0.000 0.278 253 L C 1.354 178.256 176.870 0.052 0.000 1.106 253 L CA -0.397 54.480 54.840 0.063 0.000 0.824 253 L CB 1.468 43.563 42.059 0.060 0.000 1.142 253 L HN 0.625 nan 8.230 nan 0.000 0.443 254 V N 2.597 122.547 119.914 0.061 0.000 2.407 254 V HA 0.002 4.189 4.120 0.113 0.000 0.245 254 V C 0.692 176.836 176.094 0.085 0.000 1.041 254 V CA 1.561 63.897 62.300 0.059 0.000 1.040 254 V CB 0.445 32.297 31.823 0.049 0.000 0.671 254 V HN 0.912 nan 8.190 nan 0.000 0.455 255 T N 0.617 115.225 114.554 0.090 0.000 3.105 255 T HA 0.744 5.162 4.350 0.113 0.000 0.321 255 T C -0.921 173.807 174.700 0.047 0.000 1.135 255 T CA 0.219 62.362 62.100 0.072 0.000 1.053 255 T CB 1.487 70.405 68.868 0.083 0.000 1.133 255 T HN 0.544 nan 8.240 nan 0.000 0.463 256 A N 2.319 125.159 122.820 0.034 0.000 2.371 256 A HA 0.878 5.266 4.320 0.113 0.000 0.311 256 A C -0.945 176.642 177.584 0.005 0.000 1.068 256 A CA -0.716 51.331 52.037 0.017 0.000 0.744 256 A CB 1.360 20.374 19.000 0.024 0.000 1.239 256 A HN 0.686 nan 8.150 nan 0.000 0.435 257 V N 3.269 123.175 119.914 -0.014 0.000 2.487 257 V HA 0.443 4.631 4.120 0.113 0.000 0.298 257 V C 0.107 176.185 176.094 -0.027 0.000 1.028 257 V CA -0.654 61.634 62.300 -0.020 0.000 0.860 257 V CB 1.512 33.316 31.823 -0.030 0.000 0.991 257 V HN 0.996 nan 8.190 nan 0.000 0.427 258 R N 2.708 123.197 120.500 -0.019 0.000 2.532 258 R HA 0.607 5.014 4.340 0.113 0.000 0.272 258 R C 1.342 177.625 176.300 -0.027 0.000 1.032 258 R CA -0.094 55.993 56.100 -0.021 0.000 1.089 258 R CB 1.046 31.339 30.300 -0.012 0.000 1.098 258 R HN 0.777 nan 8.270 nan 0.000 0.526 259 A N 1.430 124.232 122.820 -0.030 0.000 1.978 259 A HA -0.199 4.189 4.320 0.113 0.000 0.220 259 A C 1.400 178.969 177.584 -0.025 0.000 1.170 259 A CA 1.948 53.965 52.037 -0.033 0.000 0.636 259 A CB -0.492 18.487 19.000 -0.034 0.000 0.810 259 A HN 0.867 nan 8.150 nan 0.000 0.448 260 D N -1.950 118.439 120.400 -0.019 0.000 2.363 260 D HA 0.233 4.941 4.640 0.113 0.000 0.226 260 D C 1.160 177.453 176.300 -0.012 0.000 1.020 260 D CA 1.060 55.052 54.000 -0.014 0.000 0.892 260 D CB -0.561 40.233 40.800 -0.009 0.000 0.900 260 D HN 0.811 nan 8.370 nan 0.000 0.531 261 G N -0.630 108.161 108.800 -0.014 0.000 2.176 261 G HA2 -0.253 3.775 3.960 0.113 0.000 0.232 261 G HA3 -0.253 3.775 3.960 0.113 0.000 0.232 261 G C 0.202 175.098 174.900 -0.007 0.000 0.986 261 G CA 0.087 45.179 45.100 -0.012 0.000 0.643 261 G HN 0.378 nan 8.290 nan 0.000 0.522 262 V N 0.947 120.858 119.914 -0.004 0.000 2.715 262 V HA 0.467 4.654 4.120 0.113 0.000 0.299 262 V C 0.813 176.908 176.094 0.003 0.000 1.054 262 V CA -0.013 62.288 62.300 0.001 0.000 1.077 262 V CB 1.652 33.477 31.823 0.004 0.000 0.972 262 V HN 0.318 nan 8.190 nan 0.000 0.484 263 V N 6.370 126.289 119.914 0.008 0.000 2.604 263 V HA 0.585 4.772 4.120 0.113 0.000 0.305 263 V C -0.293 175.814 176.094 0.021 0.000 1.043 263 V CA -0.491 61.817 62.300 0.013 0.000 0.888 263 V CB 1.912 33.743 31.823 0.014 0.000 0.995 263 V HN 0.666 nan 8.190 nan 0.000 0.429 264 I N 2.582 123.167 120.570 0.026 0.000 2.730 264 I HA 0.662 4.900 4.170 0.113 0.000 0.298 264 I C -0.313 175.828 176.117 0.040 0.000 1.089 264 I CA -0.225 61.095 61.300 0.033 0.000 1.041 264 I CB 2.624 40.643 38.000 0.031 0.000 1.235 264 I HN 0.656 nan 8.210 nan 0.000 0.423 265 T N 3.319 117.899 114.554 0.044 0.000 2.900 265 T HA 0.404 4.822 4.350 0.113 0.000 0.303 265 T C -1.423 173.306 174.700 0.048 0.000 1.142 265 T CA -0.429 61.699 62.100 0.047 0.000 1.007 265 T CB 1.636 70.533 68.868 0.048 0.000 1.156 265 T HN 0.715 nan 8.240 nan 0.000 0.490 266 E N 3.463 123.690 120.200 0.045 0.000 3.132 266 E HA 0.321 4.739 4.350 0.113 0.000 0.241 266 E C -2.652 173.973 176.600 0.042 0.000 1.196 266 E CA -2.099 54.331 56.400 0.050 0.000 0.869 266 E CB 1.147 30.876 29.700 0.049 0.000 1.387 266 E HN 0.348 nan 8.360 nan 0.000 0.393 267 P HA 0.114 nan 4.420 nan 0.000 0.276 267 P C -0.762 176.581 177.300 0.071 0.000 1.243 267 P CA -0.381 62.727 63.100 0.014 0.000 0.768 267 P CB 0.934 32.610 31.700 -0.040 0.000 0.856 268 L N 3.910 125.150 121.223 0.030 0.000 2.305 268 L HA 0.714 5.122 4.340 0.113 0.000 0.284 268 L C 0.138 177.014 176.870 0.009 0.000 1.013 268 L CA -0.119 54.745 54.840 0.039 0.000 0.819 268 L CB 1.322 43.320 42.059 -0.102 0.000 1.227 268 L HN 0.494 nan 8.230 nan 0.000 0.417 269 A N 2.627 125.556 122.820 0.182 0.000 2.540 269 A HA 0.837 5.225 4.320 0.113 0.000 0.297 269 A C -0.279 177.445 177.584 0.234 0.000 1.056 269 A CA -0.061 52.066 52.037 0.150 0.000 0.700 269 A CB 1.548 20.596 19.000 0.080 0.000 1.280 269 A HN 1.187 nan 8.150 nan 0.000 0.398 270 G N 1.026 109.929 108.800 0.172 0.000 3.434 270 G HA2 0.461 4.488 3.960 0.113 0.000 0.686 270 G HA3 0.461 4.488 3.960 0.113 0.000 0.686 270 G C -0.662 174.352 174.900 0.190 0.000 1.099 270 G CA -0.172 45.016 45.100 0.147 0.000 0.931 270 G HN 1.456 nan 8.290 nan 0.000 0.520 271 T N 3.472 118.117 114.554 0.151 0.000 2.916 271 T HA 0.819 5.237 4.350 0.113 0.000 0.298 271 T C -0.165 174.547 174.700 0.020 0.000 1.031 271 T CA -0.885 61.289 62.100 0.123 0.000 0.993 271 T CB 1.944 70.932 68.868 0.200 0.000 1.045 271 T HN 0.673 nan 8.240 nan 0.000 0.454 272 R N 0.831 121.298 120.500 -0.055 0.000 2.837 272 R HA 0.822 5.230 4.340 0.113 0.000 0.271 272 R C -0.322 175.929 176.300 -0.081 0.000 0.993 272 R CA -0.928 55.144 56.100 -0.048 0.000 0.931 272 R CB 1.710 31.986 30.300 -0.040 0.000 1.206 272 R HN 0.787 nan 8.270 nan 0.000 0.474 273 A N 1.319 124.109 122.820 -0.051 0.000 2.448 273 A HA 0.411 4.799 4.320 0.113 0.000 0.239 273 A C -0.494 177.053 177.584 -0.061 0.000 1.080 273 A CA 0.121 52.125 52.037 -0.054 0.000 0.779 273 A CB 0.284 19.265 19.000 -0.030 0.000 1.026 273 A HN 0.465 nan 8.150 nan 0.000 0.499 274 L N -0.183 121.005 121.223 -0.058 0.000 2.409 274 L HA 0.727 5.135 4.340 0.113 0.000 0.255 274 L C 0.675 177.529 176.870 -0.027 0.000 1.027 274 L CA 1.030 55.842 54.840 -0.047 0.000 0.834 274 L CB 2.027 44.049 42.059 -0.062 0.000 1.426 274 L HN 1.706 nan 8.230 nan 0.000 0.411 275 G N 1.739 110.529 108.800 -0.016 0.000 2.134 275 G HA2 -0.213 3.815 3.960 0.113 0.000 0.209 275 G HA3 -0.213 3.815 3.960 0.113 0.000 0.209 275 G C 0.572 175.470 174.900 -0.004 0.000 0.993 275 G CA 0.346 45.446 45.100 -0.001 0.000 0.669 275 G HN 0.580 nan 8.290 nan 0.000 0.519 276 R N 0.137 120.631 120.500 -0.010 0.000 2.468 276 R HA 0.492 4.900 4.340 0.113 0.000 0.280 276 R C 1.135 177.430 176.300 -0.008 0.000 0.963 276 R CA 0.537 56.630 56.100 -0.010 0.000 1.083 276 R CB 0.607 30.899 30.300 -0.013 0.000 1.200 276 R HN 1.483 nan 8.270 nan 0.000 0.541 277 G N 1.012 109.809 108.800 -0.005 0.000 2.650 277 G HA2 -0.146 3.882 3.960 0.113 0.000 0.686 277 G HA3 -0.146 3.882 3.960 0.113 0.000 0.686 277 G C -2.479 172.416 174.900 -0.007 0.000 1.205 277 G CA -1.191 43.906 45.100 -0.005 0.000 0.781 277 G HN -0.138 nan 8.290 nan 0.000 0.648 278 P HA -0.001 nan 4.420 nan 0.000 0.216 278 P C 2.244 179.539 177.300 -0.009 0.000 1.153 278 P CA 2.769 65.864 63.100 -0.009 0.000 0.848 278 P CB 0.108 31.804 31.700 -0.007 0.000 0.787 279 A N -0.663 122.152 122.820 -0.008 0.000 1.873 279 A HA -0.131 4.257 4.320 0.113 0.000 0.215 279 A C 2.247 179.826 177.584 -0.008 0.000 1.186 279 A CA 1.286 53.319 52.037 -0.007 0.000 0.616 279 A CB -1.529 17.468 19.000 -0.006 0.000 0.823 279 A HN 0.074 nan 8.150 nan 0.000 0.442 280 I N -0.133 120.432 120.570 -0.008 0.000 2.252 280 I HA -0.215 4.023 4.170 0.113 0.000 0.245 280 I C 1.734 177.844 176.117 -0.013 0.000 1.102 280 I CA 1.475 62.770 61.300 -0.009 0.000 1.385 280 I CB -0.553 37.442 38.000 -0.009 0.000 1.064 280 I HN 0.235 nan 8.210 nan 0.000 0.414 281 D N 0.536 120.928 120.400 -0.015 0.000 2.144 281 D HA -0.203 4.505 4.640 0.113 0.000 0.199 281 D C 2.198 178.486 176.300 -0.020 0.000 0.984 281 D CA 1.056 55.044 54.000 -0.020 0.000 0.834 281 D CB -0.188 40.600 40.800 -0.020 0.000 0.955 281 D HN 0.118 nan 8.370 nan 0.000 0.465 282 R N 0.468 120.958 120.500 -0.016 0.000 2.090 282 R HA 0.051 4.459 4.340 0.113 0.000 0.228 282 R C 2.162 178.454 176.300 -0.014 0.000 1.110 282 R CA 0.781 56.872 56.100 -0.015 0.000 0.973 282 R CB -0.705 29.587 30.300 -0.012 0.000 0.869 282 R HN 0.154 nan 8.270 nan 0.000 0.440 283 L N 0.011 121.227 121.223 -0.011 0.000 2.046 283 L HA -0.100 4.308 4.340 0.113 0.000 0.208 283 L C 2.463 179.326 176.870 -0.011 0.000 1.077 283 L CA 1.581 56.415 54.840 -0.009 0.000 0.747 283 L CB -0.565 41.490 42.059 -0.007 0.000 0.896 283 L HN 0.336 nan 8.230 nan 0.000 0.432 284 A N -0.299 122.512 122.820 -0.015 0.000 1.930 284 A HA -0.211 4.177 4.320 0.113 0.000 0.217 284 A C 2.433 180.003 177.584 -0.024 0.000 1.175 284 A CA 1.486 53.512 52.037 -0.018 0.000 0.627 284 A CB -0.529 18.457 19.000 -0.023 0.000 0.815 284 A HN 0.353 nan 8.150 nan 0.000 0.443 285 R N -0.216 120.268 120.500 -0.027 0.000 2.073 285 R HA -0.174 4.233 4.340 0.113 0.000 0.234 285 R C 1.218 177.502 176.300 -0.027 0.000 1.134 285 R CA 1.957 58.038 56.100 -0.032 0.000 0.952 285 R CB -0.353 29.929 30.300 -0.031 0.000 0.850 285 R HN 0.405 nan 8.270 nan 0.000 0.433 286 D N 0.317 120.705 120.400 -0.020 0.000 2.178 286 D HA -0.145 4.563 4.640 0.113 0.000 0.202 286 D C 1.437 177.729 176.300 -0.013 0.000 0.974 286 D CA 1.147 55.138 54.000 -0.016 0.000 0.841 286 D CB -0.399 40.395 40.800 -0.010 0.000 0.953 286 D HN 0.322 nan 8.370 nan 0.000 0.478 287 D N 0.406 120.800 120.400 -0.011 0.000 2.084 287 D HA -0.151 4.557 4.640 0.113 0.000 0.194 287 D C 2.084 178.379 176.300 -0.009 0.000 0.990 287 D CA 0.488 54.485 54.000 -0.006 0.000 0.826 287 D CB -0.281 40.517 40.800 -0.003 0.000 0.971 287 D HN 0.066 nan 8.370 nan 0.000 0.453 288 L N 1.083 122.296 121.223 -0.016 0.000 2.013 288 L HA -0.156 4.252 4.340 0.113 0.000 0.212 288 L C 1.895 178.746 176.870 -0.032 0.000 1.073 288 L CA 1.955 56.782 54.840 -0.022 0.000 0.753 288 L CB -0.662 41.376 42.059 -0.035 0.000 0.890 288 L HN 0.123 nan 8.230 nan 0.000 0.432 289 E N -1.313 118.864 120.200 -0.037 0.000 2.427 289 E HA -0.047 4.370 4.350 0.113 0.000 0.196 289 E C 1.591 178.175 176.600 -0.028 0.000 1.028 289 E CA 0.841 57.212 56.400 -0.048 0.000 0.864 289 E CB 0.009 29.680 29.700 -0.047 0.000 0.813 289 E HN 0.710 nan 8.360 nan 0.000 0.514 290 S N -0.235 115.457 115.700 -0.014 0.000 2.603 290 S HA 0.061 4.599 4.470 0.113 0.000 0.232 290 S C 0.410 175.013 174.600 0.006 0.000 1.016 290 S CA -0.598 57.601 58.200 -0.002 0.000 0.976 290 S CB 0.103 63.303 63.200 0.001 0.000 0.921 290 S HN 0.012 nan 8.310 nan 0.000 0.516 291 N N 1.871 120.575 118.700 0.006 0.000 2.422 291 N HA 0.244 5.052 4.740 0.113 0.000 0.264 291 N C 0.478 176.002 175.510 0.023 0.000 1.063 291 N CA 0.106 53.165 53.050 0.015 0.000 0.959 291 N CB 1.400 39.897 38.487 0.016 0.000 1.087 291 N HN 0.154 nan 8.380 nan 0.000 0.483 292 S N 3.395 119.110 115.700 0.026 0.000 2.370 292 S HA -0.129 4.408 4.470 0.113 0.000 0.226 292 S C 1.709 176.332 174.600 0.040 0.000 1.033 292 S CA 0.945 59.164 58.200 0.032 0.000 1.011 292 S CB -0.007 63.211 63.200 0.030 0.000 0.852 292 S HN 0.628 nan 8.310 nan 0.000 0.457 293 K N 0.933 121.358 120.400 0.040 0.000 2.057 293 K HA -0.096 4.292 4.320 0.113 0.000 0.206 293 K C 1.696 178.331 176.600 0.058 0.000 1.050 293 K CA 1.108 57.424 56.287 0.049 0.000 0.935 293 K CB -0.079 32.450 32.500 0.049 0.000 0.715 293 K HN 0.229 nan 8.250 nan 0.000 0.439 294 E N 0.835 121.067 120.200 0.053 0.000 2.107 294 E HA -0.110 4.307 4.350 0.113 0.000 0.191 294 E C 2.185 178.828 176.600 0.073 0.000 0.982 294 E CA 0.770 57.207 56.400 0.061 0.000 0.809 294 E CB -0.246 29.479 29.700 0.041 0.000 0.756 294 E HN 0.390 nan 8.360 nan 0.000 0.459 295 I N 0.496 121.099 120.570 0.055 0.000 2.226 295 I HA -0.212 4.026 4.170 0.113 0.000 0.245 295 I C 2.549 178.725 176.117 0.098 0.000 1.100 295 I CA 0.675 62.015 61.300 0.067 0.000 1.374 295 I CB -0.253 37.774 38.000 0.045 0.000 1.057 295 I HN -0.039 nan 8.210 nan 0.000 0.413 296 V N 0.722 120.681 119.914 0.076 0.000 2.343 296 V HA -0.283 3.905 4.120 0.113 0.000 0.247 296 V C 2.381 178.517 176.094 0.070 0.000 1.051 296 V CA 2.058 64.399 62.300 0.068 0.000 1.036 296 V CB -0.322 31.531 31.823 0.050 0.000 0.654 296 V HN 0.415 nan 8.190 nan 0.000 0.451 297 E N -1.071 119.178 120.200 0.081 0.000 2.110 297 E HA -0.284 4.134 4.350 0.113 0.000 0.193 297 E C 2.061 178.704 176.600 0.071 0.000 0.988 297 E CA 1.675 58.122 56.400 0.078 0.000 0.804 297 E CB -0.156 29.598 29.700 0.090 0.000 0.745 297 E HN 0.811 nan 8.360 nan 0.000 0.458 298 H N 0.174 119.258 119.070 0.022 0.000 2.299 298 H HA -0.017 4.606 4.556 0.112 0.000 0.302 298 H C 1.882 177.233 175.328 0.039 0.000 1.078 298 H CA 1.891 57.943 56.048 0.007 0.000 1.323 298 H CB -0.174 29.562 29.762 -0.044 0.000 1.381 298 H HN 0.148 nan 8.280 nan 0.000 0.498 299 A N 1.094 123.968 122.820 0.089 0.000 1.883 299 A HA -0.164 4.223 4.320 0.113 0.000 0.217 299 A C 2.489 180.088 177.584 0.025 0.000 1.186 299 A CA 1.981 54.084 52.037 0.108 0.000 0.624 299 A CB -1.141 17.952 19.000 0.154 0.000 0.822 299 A HN 0.696 nan 8.150 nan 0.000 0.444 300 I N -3.072 117.500 120.570 0.003 0.000 2.493 300 I HA -0.103 4.135 4.170 0.113 0.000 0.254 300 I C 2.070 178.169 176.117 -0.029 0.000 1.160 300 I CA 1.752 63.044 61.300 -0.014 0.000 1.445 300 I CB -0.414 37.575 38.000 -0.017 0.000 1.086 300 I HN 0.101 nan 8.210 nan 0.000 0.433 301 S N 1.481 117.139 115.700 -0.070 0.000 2.357 301 S HA -0.057 4.480 4.470 0.113 0.000 0.221 301 S C 2.106 176.642 174.600 -0.107 0.000 1.031 301 S CA 1.397 59.539 58.200 -0.096 0.000 0.982 301 S CB -0.343 62.772 63.200 -0.143 0.000 0.853 301 S HN 0.374 nan 8.310 nan 0.000 0.458 302 V N 2.222 122.041 119.914 -0.158 0.000 2.343 302 V HA -0.193 3.994 4.120 0.113 0.000 0.247 302 V C 2.515 178.612 176.094 0.004 0.000 1.051 302 V CA 1.952 64.219 62.300 -0.055 0.000 1.036 302 V CB -0.660 31.198 31.823 0.058 0.000 0.654 302 V HN 0.395 nan 8.190 nan 0.000 0.451 303 R N -0.017 120.487 120.500 0.007 0.000 2.083 303 R HA -0.211 4.196 4.340 0.113 0.000 0.237 303 R C 2.603 178.909 176.300 0.010 0.000 1.137 303 R CA 2.115 58.220 56.100 0.009 0.000 0.951 303 R CB -0.485 29.818 30.300 0.004 0.000 0.851 303 R HN 0.477 nan 8.270 nan 0.000 0.434 304 S N -0.671 115.033 115.700 0.007 0.000 2.371 304 S HA -0.106 4.432 4.470 0.113 0.000 0.224 304 S C 1.991 176.605 174.600 0.023 0.000 1.029 304 S CA 1.553 59.764 58.200 0.018 0.000 0.978 304 S CB -0.280 62.931 63.200 0.018 0.000 0.833 304 S HN 0.471 nan 8.310 nan 0.000 0.466 305 S N 0.548 116.256 115.700 0.013 0.000 2.382 305 S HA 0.045 4.583 4.470 0.113 0.000 0.228 305 S C 1.843 176.462 174.600 0.030 0.000 1.027 305 S CA 1.050 59.262 58.200 0.021 0.000 0.991 305 S CB -0.547 62.658 63.200 0.009 0.000 0.823 305 S HN 0.590 nan 8.310 nan 0.000 0.469 306 L N 0.916 122.155 121.223 0.026 0.000 2.056 306 L HA -0.092 4.316 4.340 0.113 0.000 0.207 306 L C 2.440 179.326 176.870 0.027 0.000 1.078 306 L CA 1.727 56.583 54.840 0.026 0.000 0.749 306 L CB -0.503 41.568 42.059 0.020 0.000 0.901 306 L HN 0.457 nan 8.230 nan 0.000 0.433 307 E N -0.305 119.912 120.200 0.029 0.000 2.077 307 E HA -0.259 4.159 4.350 0.113 0.000 0.193 307 E C 1.954 178.580 176.600 0.044 0.000 0.989 307 E CA 1.370 57.790 56.400 0.034 0.000 0.800 307 E CB 0.004 29.726 29.700 0.037 0.000 0.746 307 E HN 0.568 nan 8.360 nan 0.000 0.452 308 E N 0.715 120.945 120.200 0.051 0.000 2.047 308 E HA -0.152 4.265 4.350 0.113 0.000 0.191 308 E C 2.184 178.817 176.600 0.054 0.000 0.987 308 E CA 0.662 57.101 56.400 0.065 0.000 0.799 308 E CB -0.079 29.668 29.700 0.079 0.000 0.752 308 E HN 0.235 nan 8.360 nan 0.000 0.449 309 I N 1.082 121.680 120.570 0.046 0.000 2.394 309 I HA -0.226 4.012 4.170 0.113 0.000 0.251 309 I C 1.825 177.960 176.117 0.031 0.000 1.136 309 I CA 1.047 62.371 61.300 0.040 0.000 1.425 309 I CB 0.027 38.049 38.000 0.037 0.000 1.079 309 I HN 0.108 nan 8.210 nan 0.000 0.425 310 T N 0.490 115.062 114.554 0.029 0.000 2.881 310 T HA -0.175 4.243 4.350 0.113 0.000 0.270 310 T C 1.340 176.053 174.700 0.022 0.000 1.068 310 T CA 1.416 63.529 62.100 0.023 0.000 1.131 310 T CB -0.353 68.527 68.868 0.020 0.000 0.871 310 T HN 0.388 nan 8.240 nan 0.000 0.479 311 D N 1.373 121.789 120.400 0.028 0.000 2.221 311 D HA -0.082 4.626 4.640 0.113 0.000 0.204 311 D C 1.575 177.885 176.300 0.017 0.000 0.982 311 D CA 0.879 54.894 54.000 0.025 0.000 0.857 311 D CB -0.140 40.680 40.800 0.033 0.000 0.934 311 D HN 0.596 nan 8.370 nan 0.000 0.475 312 I N -3.490 117.091 120.570 0.019 0.000 4.081 312 I HA 0.414 4.651 4.170 0.113 0.000 0.333 312 I C 0.350 176.473 176.117 0.009 0.000 1.413 312 I CA -1.011 60.297 61.300 0.012 0.000 1.110 312 I CB 0.076 38.085 38.000 0.015 0.000 1.082 312 I HN -0.206 nan 8.210 nan 0.000 0.402 313 A N 0.730 123.557 122.820 0.011 0.000 2.303 313 A HA 0.559 4.947 4.320 0.113 0.000 0.317 313 A C 0.096 177.683 177.584 0.005 0.000 1.149 313 A CA -0.460 51.582 52.037 0.009 0.000 0.822 313 A CB 0.281 19.288 19.000 0.012 0.000 1.131 313 A HN 0.385 nan 8.150 nan 0.000 0.493 314 E N 1.755 121.957 120.200 0.003 0.000 2.558 314 E HA 0.055 4.472 4.350 0.113 0.000 0.255 314 E C -2.189 174.413 176.600 0.003 0.000 0.968 314 E CA -0.979 55.422 56.400 0.002 0.000 0.939 314 E CB -0.127 29.574 29.700 0.001 0.000 0.921 314 E HN 0.312 nan 8.360 nan 0.000 0.477 315 P HA -0.122 nan 4.420 nan 0.000 0.257 315 P C 0.576 177.878 177.300 0.002 0.000 1.162 315 P CA 1.230 64.332 63.100 0.003 0.000 0.762 315 P CB 0.315 32.016 31.700 0.002 0.000 0.753 316 G N 2.828 111.630 108.800 0.003 0.000 2.179 316 G HA2 -0.301 3.726 3.960 0.113 0.000 0.260 316 G HA3 -0.301 3.726 3.960 0.113 0.000 0.260 316 G C 0.993 175.895 174.900 0.002 0.000 0.977 316 G CA 0.510 45.611 45.100 0.002 0.000 0.641 316 G HN 0.607 nan 8.290 nan 0.000 0.533 317 S N -0.750 114.952 115.700 0.004 0.000 2.548 317 S HA 0.676 5.214 4.470 0.113 0.000 0.215 317 S C 1.300 175.905 174.600 0.008 0.000 0.976 317 S CA 1.190 59.394 58.200 0.005 0.000 0.908 317 S CB 0.469 63.672 63.200 0.005 0.000 0.781 317 S HN 1.842 nan 8.310 nan 0.000 0.519 318 A N 1.247 124.072 122.820 0.009 0.000 2.388 318 A HA 0.789 5.176 4.320 0.113 0.000 0.257 318 A C 0.204 177.794 177.584 0.010 0.000 1.095 318 A CA -0.015 52.029 52.037 0.012 0.000 0.791 318 A CB 0.270 19.278 19.000 0.014 0.000 1.029 318 A HN 1.208 nan 8.150 nan 0.000 0.489 319 A N 1.671 124.501 122.820 0.016 0.000 2.513 319 A HA 0.554 4.941 4.320 0.113 0.000 0.296 319 A C -0.917 176.684 177.584 0.030 0.000 1.052 319 A CA -0.458 51.588 52.037 0.015 0.000 0.714 319 A CB 0.994 20.002 19.000 0.014 0.000 1.279 319 A HN 1.226 nan 8.150 nan 0.000 0.397 320 V N 4.067 123.999 119.914 0.030 0.000 2.387 320 V HA 0.163 4.350 4.120 0.113 0.000 0.260 320 V C 1.338 177.478 176.094 0.076 0.000 1.054 320 V CA 0.609 62.952 62.300 0.071 0.000 0.967 320 V CB -0.033 31.845 31.823 0.092 0.000 1.036 320 V HN 0.855 nan 8.190 nan 0.000 0.481 321 I N -0.049 120.569 120.570 0.081 0.000 3.783 321 I HA 0.383 4.621 4.170 0.113 0.000 0.310 321 I C 0.522 176.692 176.117 0.088 0.000 1.274 321 I CA 0.594 61.935 61.300 0.068 0.000 1.294 321 I CB 0.509 38.539 38.000 0.049 0.000 1.051 321 I HN 0.557 nan 8.210 nan 0.000 0.435 322 D N 1.049 121.522 120.400 0.122 0.000 2.763 322 D HA 0.206 4.914 4.640 0.113 0.000 0.235 322 D C -1.875 174.549 176.300 0.207 0.000 1.334 322 D CA -0.416 53.662 54.000 0.131 0.000 0.950 322 D CB 2.323 43.174 40.800 0.085 0.000 1.433 322 D HN 0.051 nan 8.370 nan 0.000 0.580 323 F N 5.262 125.243 119.950 0.051 0.000 2.427 323 F HA 0.378 4.973 4.527 0.113 0.000 0.348 323 F C 0.770 176.598 175.800 0.046 0.000 1.125 323 F CA -0.588 57.458 58.000 0.077 0.000 0.989 323 F CB 1.111 40.150 39.000 0.066 0.000 1.165 323 F HN 0.578 nan 8.300 nan 0.000 0.442 324 M N 4.688 123.929 119.600 -0.599 0.000 2.249 324 M HA -0.199 4.349 4.480 0.113 0.000 0.198 324 M C -1.050 174.975 176.300 -0.458 0.000 0.394 324 M CA 1.154 55.946 55.300 -0.847 0.000 0.427 324 M CB -1.202 30.641 32.600 -1.262 0.000 1.307 324 M HN 0.750 nan 8.290 nan 0.000 0.924 325 T N -2.195 112.197 114.554 -0.269 0.000 2.929 325 T HA 0.689 5.106 4.350 0.113 0.000 0.284 325 T C 0.248 174.867 174.700 -0.134 0.000 1.014 325 T CA -1.022 60.989 62.100 -0.148 0.000 1.051 325 T CB 1.966 70.797 68.868 -0.062 0.000 1.028 325 T HN 0.169 nan 8.240 nan 0.000 0.485 326 V N 3.477 123.336 119.914 -0.091 0.000 2.508 326 V HA 0.342 4.529 4.120 0.113 0.000 0.281 326 V C 0.311 176.387 176.094 -0.030 0.000 1.041 326 V CA -0.476 61.785 62.300 -0.065 0.000 1.016 326 V CB 0.022 31.810 31.823 -0.058 0.000 0.984 326 V HN 0.746 nan 8.190 nan 0.000 0.478 327 R N 4.045 124.543 120.500 -0.003 0.000 2.360 327 R HA 0.441 4.849 4.340 0.113 0.000 0.318 327 R C -0.329 175.984 176.300 0.022 0.000 0.950 327 R CA -0.455 55.662 56.100 0.029 0.000 0.837 327 R CB 1.103 31.448 30.300 0.074 0.000 1.165 327 R HN 0.709 nan 8.270 nan 0.000 0.458 328 E N 2.920 123.122 120.200 0.002 0.000 2.259 328 E HA 0.233 4.650 4.350 0.113 0.000 0.281 328 E C 0.159 176.763 176.600 0.006 0.000 1.037 328 E CA -0.334 56.056 56.400 -0.018 0.000 0.854 328 E CB 1.110 30.796 29.700 -0.024 0.000 1.051 328 E HN 0.070 nan 8.360 nan 0.000 0.409 329 R N 2.466 122.962 120.500 -0.007 0.000 2.718 329 R HA 0.224 4.632 4.340 0.113 0.000 0.307 329 R C 0.512 176.815 176.300 0.006 0.000 1.244 329 R CA 0.176 56.297 56.100 0.035 0.000 1.348 329 R CB 0.664 31.048 30.300 0.140 0.000 1.304 329 R HN 0.936 nan 8.270 nan 0.000 0.663 330 G N 1.188 109.977 108.800 -0.018 0.000 4.163 330 G HA2 -0.429 3.599 3.960 0.113 0.000 0.300 330 G HA3 -0.429 3.599 3.960 0.113 0.000 0.300 330 G C 0.802 175.701 174.900 -0.002 0.000 1.488 330 G CA 0.697 45.788 45.100 -0.015 0.000 1.052 330 G HN 0.438 nan 8.290 nan 0.000 0.687 331 S N 0.453 116.158 115.700 0.007 0.000 2.575 331 S HA 0.543 5.081 4.470 0.113 0.000 0.215 331 S C 0.705 175.278 174.600 -0.046 0.000 0.966 331 S CA 1.296 59.494 58.200 -0.004 0.000 0.911 331 S CB 0.062 63.270 63.200 0.014 0.000 0.780 331 S HN 2.186 nan 8.310 nan 0.000 0.514 332 V N -0.763 119.097 119.914 -0.090 0.000 3.147 332 V HA 0.715 4.903 4.120 0.113 0.000 0.306 332 V C -1.680 174.223 176.094 -0.318 0.000 1.209 332 V CA -1.230 60.941 62.300 -0.215 0.000 1.023 332 V CB 1.661 33.328 31.823 -0.261 0.000 1.059 332 V HN 0.455 nan 8.190 nan 0.000 0.435 333 Q N 1.443 121.004 119.800 -0.399 0.000 2.372 333 Q HA 0.714 5.121 4.340 0.113 0.000 0.273 333 Q C -1.552 174.201 176.000 -0.413 0.000 1.078 333 Q CA -0.857 54.744 55.803 -0.336 0.000 0.806 333 Q CB 2.827 31.476 28.738 -0.148 0.000 1.332 333 Q HN 0.893 nan 8.270 nan 0.000 0.435 334 H N 1.373 120.433 119.070 -0.016 0.000 2.797 334 H HA 0.463 5.086 4.556 0.112 0.000 0.372 334 H C -0.619 174.665 175.328 -0.074 0.000 1.168 334 H CA -0.898 55.138 56.048 -0.020 0.000 1.163 334 H CB 1.728 31.497 29.762 0.012 0.000 1.778 334 H HN 0.560 nan 8.280 nan 0.000 0.551 335 L N 1.199 122.433 121.223 0.018 0.000 2.331 335 L HA 0.431 4.838 4.340 0.113 0.000 0.278 335 L C 0.905 177.629 176.870 -0.243 0.000 1.106 335 L CA -0.166 54.518 54.840 -0.261 0.000 0.824 335 L CB 0.913 42.666 42.059 -0.511 0.000 1.142 335 L HN 0.642 nan 8.230 nan 0.000 0.443 336 G N 1.512 110.177 108.800 -0.225 0.000 2.591 336 G HA2 0.636 4.663 3.960 0.113 0.000 0.306 336 G HA3 0.636 4.663 3.960 0.113 0.000 0.306 336 G C -1.312 173.635 174.900 0.079 0.000 1.334 336 G CA -0.282 44.848 45.100 0.051 0.000 0.981 336 G HN 0.482 nan 8.290 nan 0.000 0.491 337 S N -0.412 115.438 115.700 0.250 0.000 2.542 337 S HA 0.781 5.318 4.470 0.113 0.000 0.293 337 S C -0.424 174.261 174.600 0.142 0.000 1.089 337 S CA -0.559 57.771 58.200 0.216 0.000 0.961 337 S CB 2.082 65.481 63.200 0.331 0.000 1.062 337 S HN 0.622 nan 8.310 nan 0.000 0.483 338 T N 2.530 117.158 114.554 0.123 0.000 2.786 338 T HA 0.574 4.992 4.350 0.113 0.000 0.283 338 T C -0.491 174.262 174.700 0.087 0.000 0.992 338 T CA -0.317 61.836 62.100 0.089 0.000 0.954 338 T CB 0.292 69.201 68.868 0.070 0.000 0.934 338 T HN 0.412 nan 8.240 nan 0.000 0.440 339 I N 3.208 123.821 120.570 0.071 0.000 2.433 339 I HA 0.574 4.812 4.170 0.113 0.000 0.292 339 I C 0.131 176.275 176.117 0.046 0.000 1.001 339 I CA -0.950 60.386 61.300 0.061 0.000 1.119 339 I CB 1.892 39.926 38.000 0.058 0.000 1.289 339 I HN 0.405 nan 8.210 nan 0.000 0.438 340 R N 5.397 125.921 120.500 0.039 0.000 2.750 340 R HA 0.927 5.335 4.340 0.113 0.000 0.281 340 R C -1.649 174.666 176.300 0.024 0.000 0.972 340 R CA -0.342 55.776 56.100 0.030 0.000 0.912 340 R CB 2.259 32.576 30.300 0.028 0.000 1.187 340 R HN 0.776 nan 8.270 nan 0.000 0.464 341 A N 2.978 125.810 122.820 0.020 0.000 2.588 341 A HA 0.597 4.984 4.320 0.113 0.000 0.290 341 A C -1.363 176.227 177.584 0.011 0.000 1.136 341 A CA -1.011 51.035 52.037 0.015 0.000 0.681 341 A CB 1.556 20.565 19.000 0.016 0.000 1.282 341 A HN 0.774 nan 8.150 nan 0.000 0.421 342 R N 0.039 120.543 120.500 0.008 0.000 2.346 342 R HA 0.479 4.886 4.340 0.113 0.000 0.311 342 R C -0.815 175.487 176.300 0.003 0.000 0.983 342 R CA -0.739 55.363 56.100 0.004 0.000 0.880 342 R CB 1.458 31.759 30.300 0.002 0.000 1.100 342 R HN 0.582 nan 8.270 nan 0.000 0.453 343 L N 2.575 123.798 121.223 -0.000 0.000 2.462 343 L HA 0.033 4.441 4.340 0.113 0.000 0.272 343 L C -0.172 176.695 176.870 -0.004 0.000 1.166 343 L CA 0.374 55.213 54.840 -0.002 0.000 0.880 343 L CB 0.357 42.411 42.059 -0.007 0.000 1.142 343 L HN 0.514 nan 8.230 nan 0.000 0.473 344 D N 6.122 126.520 120.400 -0.003 0.000 2.455 344 D HA 0.106 4.814 4.640 0.113 0.000 0.241 344 D C -1.628 174.667 176.300 -0.008 0.000 1.138 344 D CA -0.826 53.171 54.000 -0.004 0.000 0.877 344 D CB 1.178 41.976 40.800 -0.003 0.000 1.187 344 D HN 0.450 nan 8.370 nan 0.000 0.451 345 P HA -0.116 nan 4.420 nan 0.000 0.225 345 P C 0.805 178.097 177.300 -0.013 0.000 1.148 345 P CA 0.758 63.851 63.100 -0.011 0.000 0.779 345 P CB -0.011 31.683 31.700 -0.010 0.000 0.780 346 S N -3.057 112.637 115.700 -0.011 0.000 2.562 346 S HA 0.082 4.620 4.470 0.113 0.000 0.221 346 S C 1.177 175.769 174.600 -0.014 0.000 0.975 346 S CA -0.021 58.171 58.200 -0.012 0.000 0.918 346 S CB -0.545 62.649 63.200 -0.010 0.000 0.772 346 S HN 0.028 nan 8.310 nan 0.000 0.531 347 S N 1.103 116.795 115.700 -0.014 0.000 2.748 347 S HA 0.657 5.195 4.470 0.113 0.000 0.299 347 S C -1.190 173.398 174.600 -0.021 0.000 1.119 347 S CA -0.290 57.901 58.200 -0.015 0.000 0.997 347 S CB 1.238 64.432 63.200 -0.010 0.000 1.223 347 S HN 0.738 nan 8.310 nan 0.000 0.541 348 D N -1.771 118.615 120.400 -0.023 0.000 2.665 348 D HA 0.287 4.995 4.640 0.113 0.000 0.287 348 D C 0.520 176.800 176.300 -0.033 0.000 1.266 348 D CA -0.820 53.161 54.000 -0.032 0.000 0.830 348 D CB 0.420 41.197 40.800 -0.038 0.000 1.356 348 D HN 0.482 nan 8.370 nan 0.000 0.437 349 R N -0.376 120.097 120.500 -0.045 0.000 2.096 349 R HA -0.084 4.323 4.340 0.113 0.000 0.235 349 R C 1.231 177.501 176.300 -0.051 0.000 1.127 349 R CA 1.116 57.185 56.100 -0.051 0.000 0.968 349 R CB -0.458 29.799 30.300 -0.071 0.000 0.861 349 R HN 0.351 nan 8.270 nan 0.000 0.440 350 M N 0.910 120.476 119.600 -0.056 0.000 2.288 350 M HA 0.107 4.654 4.480 0.113 0.000 0.266 350 M C 2.445 178.740 176.300 -0.009 0.000 1.072 350 M CA 1.436 56.709 55.300 -0.044 0.000 1.132 350 M CB -0.762 31.807 32.600 -0.052 0.000 1.386 350 M HN 0.404 nan 8.290 nan 0.000 0.432 351 A N 0.356 123.164 122.820 -0.019 0.000 1.933 351 A HA 0.025 4.412 4.320 0.113 0.000 0.218 351 A C 2.431 180.021 177.584 0.010 0.000 1.175 351 A CA 1.888 53.918 52.037 -0.012 0.000 0.628 351 A CB -0.759 18.229 19.000 -0.020 0.000 0.814 351 A HN 0.447 nan 8.150 nan 0.000 0.444 352 A N -0.305 122.521 122.820 0.009 0.000 1.858 352 A HA -0.052 4.335 4.320 0.113 0.000 0.216 352 A C 2.123 179.743 177.584 0.060 0.000 1.190 352 A CA 1.717 53.770 52.037 0.028 0.000 0.617 352 A CB -0.755 18.253 19.000 0.015 0.000 0.827 352 A HN 0.645 nan 8.150 nan 0.000 0.443 353 L N 0.217 121.468 121.223 0.047 0.000 2.013 353 L HA -0.238 4.170 4.340 0.113 0.000 0.212 353 L C 2.305 179.286 176.870 0.185 0.000 1.073 353 L CA 2.630 57.523 54.840 0.087 0.000 0.753 353 L CB -0.695 41.334 42.059 -0.050 0.000 0.890 353 L HN 0.564 nan 8.230 nan 0.000 0.432 354 E N -0.697 119.589 120.200 0.144 0.000 2.058 354 E HA -0.260 4.157 4.350 0.113 0.000 0.194 354 E C 2.148 178.832 176.600 0.141 0.000 0.997 354 E CA 1.241 57.719 56.400 0.130 0.000 0.801 354 E CB -0.392 29.294 29.700 -0.023 0.000 0.746 354 E HN 0.666 nan 8.360 nan 0.000 0.450 355 A N 0.714 123.594 122.820 0.100 0.000 2.019 355 A HA -0.127 4.261 4.320 0.113 0.000 0.219 355 A C 1.997 179.673 177.584 0.154 0.000 1.164 355 A CA 1.081 53.178 52.037 0.100 0.000 0.644 355 A CB -0.301 18.738 19.000 0.065 0.000 0.805 355 A HN 0.148 nan 8.150 nan 0.000 0.449 356 L N -2.241 119.094 121.223 0.186 0.000 2.607 356 L HA 0.316 4.723 4.340 0.113 0.000 0.228 356 L C -0.018 176.994 176.870 0.236 0.000 1.123 356 L CA -0.315 54.635 54.840 0.182 0.000 0.890 356 L CB 0.153 42.303 42.059 0.151 0.000 1.103 356 L HN 0.284 nan 8.230 nan 0.000 0.468 357 F N 0.592 120.612 119.950 0.117 0.000 2.458 357 F HA 0.487 5.081 4.527 0.111 0.000 0.330 357 F C -1.974 173.904 175.800 0.129 0.000 1.082 357 F CA -2.727 55.348 58.000 0.124 0.000 0.995 357 F CB 1.212 40.330 39.000 0.196 0.000 1.170 357 F HN -0.251 nan 8.300 nan 0.000 0.478 358 P HA 0.132 nan 4.420 nan 0.000 0.269 358 P C -1.231 175.890 177.300 -0.298 0.000 1.217 358 P CA -0.352 62.426 63.100 -0.537 0.000 0.783 358 P CB 0.315 31.782 31.700 -0.388 0.000 0.898 359 A N 1.999 124.595 122.820 -0.373 0.000 2.565 359 A HA -0.024 4.363 4.320 0.113 0.000 0.237 359 A C 1.691 179.227 177.584 -0.079 0.000 1.053 359 A CA 0.077 52.016 52.037 -0.164 0.000 0.755 359 A CB -0.521 18.388 19.000 -0.151 0.000 0.980 359 A HN 0.532 nan 8.150 nan 0.000 0.506 360 V N 3.109 123.000 119.914 -0.037 0.000 2.380 360 V HA -0.226 3.962 4.120 0.113 0.000 0.251 360 V C 2.474 178.555 176.094 -0.022 0.000 1.063 360 V CA 3.194 65.481 62.300 -0.021 0.000 1.055 360 V CB -0.915 30.901 31.823 -0.010 0.000 0.657 360 V HN 1.216 nan 8.190 nan 0.000 0.455 361 T N -2.091 112.442 114.554 -0.034 0.000 3.113 361 T HA 0.198 4.616 4.350 0.113 0.000 0.263 361 T C 1.167 175.849 174.700 -0.030 0.000 1.143 361 T CA 0.966 63.048 62.100 -0.031 0.000 1.090 361 T CB -0.098 68.744 68.868 -0.044 0.000 0.922 361 T HN 0.735 nan 8.240 nan 0.000 0.521 362 A N 0.357 123.153 122.820 -0.040 0.000 2.589 362 A HA 0.663 5.051 4.320 0.113 0.000 0.283 362 A C 1.681 179.277 177.584 0.020 0.000 1.187 362 A CA 0.242 52.254 52.037 -0.042 0.000 0.957 362 A CB 0.282 19.206 19.000 -0.127 0.000 1.175 362 A HN 0.555 nan 8.150 nan 0.000 0.532 363 S N -1.658 114.064 115.700 0.037 0.000 3.799 363 S HA 0.763 5.301 4.470 0.113 0.000 0.170 363 S C 0.755 175.361 174.600 0.009 0.000 0.840 363 S CA 0.500 58.751 58.200 0.086 0.000 1.025 363 S CB 0.266 63.527 63.200 0.101 0.000 1.455 363 S HN 1.703 nan 8.310 nan 0.000 0.804 364 G N 0.291 109.078 108.800 -0.021 0.000 2.320 364 G HA2 0.519 4.547 3.960 0.113 0.000 0.296 364 G HA3 0.519 4.547 3.960 0.113 0.000 0.296 364 G C -2.353 172.533 174.900 -0.023 0.000 1.306 364 G CA -0.755 44.323 45.100 -0.037 0.000 0.836 364 G HN 0.625 nan 8.290 nan 0.000 0.517 365 I N 1.643 122.231 120.570 0.029 0.000 2.548 365 I HA 0.356 4.594 4.170 0.113 0.000 0.287 365 I C -2.415 173.798 176.117 0.161 0.000 1.103 365 I CA -2.076 59.273 61.300 0.082 0.000 1.049 365 I CB 3.092 41.163 38.000 0.118 0.000 1.232 365 I HN 0.235 nan 8.210 nan 0.000 0.429 366 P HA 0.121 nan 4.420 nan 0.000 0.272 366 P C 0.267 177.523 177.300 -0.073 0.000 1.230 366 P CA -0.394 62.730 63.100 0.040 0.000 0.788 366 P CB 1.032 32.760 31.700 0.047 0.000 0.949 367 K N 1.296 121.603 120.400 -0.156 0.000 2.026 367 K HA -0.139 4.248 4.320 0.113 0.000 0.208 367 K C 1.956 178.232 176.600 -0.540 0.000 1.048 367 K CA 1.948 58.023 56.287 -0.353 0.000 0.929 367 K CB -0.922 31.277 32.500 -0.503 0.000 0.713 367 K HN 0.508 nan 8.250 nan 0.000 0.439 368 A N 1.405 123.875 122.820 -0.583 0.000 1.883 368 A HA -0.160 4.228 4.320 0.113 0.000 0.217 368 A C 2.385 179.868 177.584 -0.168 0.000 1.186 368 A CA 2.317 54.110 52.037 -0.407 0.000 0.624 368 A CB -0.634 18.316 19.000 -0.083 0.000 0.822 368 A HN 0.357 nan 8.150 nan 0.000 0.444 369 A N -0.748 122.005 122.820 -0.111 0.000 1.929 369 A HA 0.223 4.611 4.320 0.113 0.000 0.216 369 A C 2.385 179.837 177.584 -0.220 0.000 1.176 369 A CA 1.703 53.704 52.037 -0.060 0.000 0.628 369 A CB -1.296 17.742 19.000 0.064 0.000 0.816 369 A HN 0.715 nan 8.150 nan 0.000 0.444 370 G N -0.192 108.444 108.800 -0.273 0.000 2.459 370 G HA2 -0.170 3.858 3.960 0.113 0.000 0.217 370 G HA3 -0.170 3.858 3.960 0.113 0.000 0.217 370 G C 1.522 176.326 174.900 -0.159 0.000 1.183 370 G CA 1.388 46.287 45.100 -0.335 0.000 0.776 370 G HN 0.305 nan 8.290 nan 0.000 0.552 371 V N 0.730 120.612 119.914 -0.054 0.000 2.343 371 V HA -0.160 4.028 4.120 0.113 0.000 0.247 371 V C 2.741 179.001 176.094 0.277 0.000 1.051 371 V CA 2.066 64.453 62.300 0.145 0.000 1.036 371 V CB -0.329 31.561 31.823 0.111 0.000 0.654 371 V HN 0.380 nan 8.190 nan 0.000 0.451 372 E N 0.576 120.869 120.200 0.155 0.000 2.085 372 E HA -0.248 4.170 4.350 0.113 0.000 0.194 372 E C 2.260 178.958 176.600 0.164 0.000 0.994 372 E CA 1.783 58.285 56.400 0.169 0.000 0.801 372 E CB -0.205 29.521 29.700 0.044 0.000 0.743 372 E HN 0.540 nan 8.360 nan 0.000 0.453 373 A N 0.814 123.638 122.820 0.007 0.000 1.969 373 A HA -0.100 4.287 4.320 0.113 0.000 0.218 373 A C 2.350 179.954 177.584 0.034 0.000 1.169 373 A CA 1.000 53.024 52.037 -0.023 0.000 0.635 373 A CB -0.547 18.272 19.000 -0.303 0.000 0.810 373 A HN 0.289 nan 8.150 nan 0.000 0.445 374 I N -1.746 118.845 120.570 0.035 0.000 2.286 374 I HA -0.254 3.984 4.170 0.113 0.000 0.248 374 I C 2.109 178.238 176.117 0.021 0.000 1.115 374 I CA 1.221 62.520 61.300 -0.002 0.000 1.392 374 I CB -0.347 37.618 38.000 -0.058 0.000 1.065 374 I HN 0.311 nan 8.210 nan 0.000 0.418 375 F N 0.912 120.897 119.950 0.057 0.000 2.216 375 F HA -0.180 4.416 4.527 0.114 0.000 0.300 375 F C 2.607 178.429 175.800 0.037 0.000 1.085 375 F CA 1.467 59.505 58.000 0.063 0.000 1.326 375 F CB -0.262 38.780 39.000 0.070 0.000 1.027 375 F HN -0.071 nan 8.300 nan 0.000 0.497 376 R N -0.659 119.968 120.500 0.211 0.000 2.112 376 R HA 0.124 4.532 4.340 0.113 0.000 0.216 376 R C 1.609 177.957 176.300 0.081 0.000 1.080 376 R CA 0.823 57.000 56.100 0.128 0.000 0.996 376 R CB -0.078 30.287 30.300 0.108 0.000 0.902 376 R HN 0.296 nan 8.270 nan 0.000 0.449 377 L N -0.407 120.853 121.223 0.062 0.000 2.731 377 L HA 0.254 4.661 4.340 0.113 0.000 0.240 377 L C -0.191 176.693 176.870 0.023 0.000 1.120 377 L CA -0.099 54.764 54.840 0.039 0.000 0.913 377 L CB 0.384 42.466 42.059 0.039 0.000 1.213 377 L HN 0.003 nan 8.230 nan 0.000 0.515 378 D N -0.183 120.222 120.400 0.009 0.000 2.414 378 D HA 0.252 4.960 4.640 0.113 0.000 0.241 378 D C -0.551 175.735 176.300 -0.023 0.000 1.008 378 D CA -0.473 53.523 54.000 -0.007 0.000 1.001 378 D CB 1.420 42.187 40.800 -0.055 0.000 1.277 378 D HN -0.068 nan 8.370 nan 0.000 0.538 379 E N 0.419 120.597 120.200 -0.035 0.000 2.180 379 E HA 0.350 4.768 4.350 0.113 0.000 0.283 379 E C -0.683 175.871 176.600 -0.076 0.000 1.061 379 E CA -0.169 56.199 56.400 -0.053 0.000 0.861 379 E CB 0.556 30.212 29.700 -0.073 0.000 1.056 379 E HN 0.212 nan 8.360 nan 0.000 0.407 380 C N 4.049 123.314 119.300 -0.058 0.000 2.707 380 C HA 0.536 5.063 4.460 0.113 0.000 0.313 380 C C -1.881 173.103 174.990 -0.010 0.000 1.209 380 C CA -1.495 57.485 59.018 -0.064 0.000 1.635 380 C CB 0.866 28.546 27.740 -0.101 0.000 2.206 380 C HN 0.721 nan 8.230 nan 0.000 0.485 381 P HA 0.295 nan 4.420 nan 0.000 0.271 381 P C 0.244 177.555 177.300 0.017 0.000 1.218 381 P CA -0.102 63.019 63.100 0.035 0.000 0.780 381 P CB 0.896 32.666 31.700 0.117 0.000 0.901 382 R N 0.726 121.233 120.500 0.013 0.000 2.115 382 R HA 0.072 4.479 4.340 0.113 0.000 0.226 382 R C 1.492 177.854 176.300 0.103 0.000 1.100 382 R CA 1.050 57.164 56.100 0.023 0.000 0.980 382 R CB -0.629 29.603 30.300 -0.113 0.000 0.875 382 R HN 0.912 nan 8.270 nan 0.000 0.445 383 G N 0.600 109.503 108.800 0.172 0.000 2.531 383 G HA2 -0.362 3.665 3.960 0.113 0.000 0.274 383 G HA3 -0.362 3.665 3.960 0.113 0.000 0.274 383 G C 0.499 175.470 174.900 0.118 0.000 1.159 383 G CA 0.146 45.334 45.100 0.146 0.000 0.969 383 G HN 0.144 nan 8.290 nan 0.000 0.554 384 L N 0.122 121.259 121.223 -0.145 0.000 2.046 384 L HA 0.153 4.561 4.340 0.113 0.000 0.208 384 L C 1.803 178.714 176.870 0.068 0.000 1.077 384 L CA 1.896 56.651 54.840 -0.142 0.000 0.747 384 L CB -0.661 41.189 42.059 -0.348 0.000 0.896 384 L HN 0.541 nan 8.230 nan 0.000 0.432 385 Y N 0.922 121.164 120.300 -0.097 0.000 2.632 385 Y HA 0.120 4.737 4.550 0.113 0.000 0.329 385 Y C 1.376 177.320 175.900 0.073 0.000 1.174 385 Y CA -0.172 57.951 58.100 0.038 0.000 1.469 385 Y CB 0.287 38.736 38.460 -0.017 0.000 1.242 385 Y HN 0.370 nan 8.280 nan 0.000 0.540 386 S N 1.248 116.590 115.700 -0.596 0.000 3.084 386 S HA -0.212 4.326 4.470 0.113 0.000 0.277 386 S C 0.598 175.154 174.600 -0.073 0.000 1.295 386 S CA 0.706 58.636 58.200 -0.450 0.000 1.170 386 S CB -2.355 60.501 63.200 -0.573 0.000 1.412 386 S HN 1.416 nan 8.310 nan 0.000 0.669 387 G N 1.117 109.967 108.800 0.084 0.000 2.666 387 G HA2 0.799 4.827 3.960 0.113 0.000 0.207 387 G HA3 0.799 4.827 3.960 0.113 0.000 0.207 387 G C 0.031 175.048 174.900 0.195 0.000 1.481 387 G CA -0.202 45.049 45.100 0.252 0.000 1.071 387 G HN 1.705 nan 8.290 nan 0.000 0.572 388 A N -2.106 120.900 122.820 0.311 0.000 2.515 388 A HA 0.669 5.057 4.320 0.113 0.000 0.296 388 A C -1.222 176.399 177.584 0.061 0.000 1.094 388 A CA -0.422 51.720 52.037 0.176 0.000 0.718 388 A CB 1.864 21.018 19.000 0.258 0.000 1.307 388 A HN 0.888 nan 8.150 nan 0.000 0.408 389 V N 1.472 121.358 119.914 -0.047 0.000 2.427 389 V HA 0.625 4.812 4.120 0.113 0.000 0.286 389 V C -0.021 175.965 176.094 -0.181 0.000 1.034 389 V CA -0.271 61.938 62.300 -0.151 0.000 0.893 389 V CB 1.230 32.823 31.823 -0.383 0.000 0.982 389 V HN 1.216 nan 8.190 nan 0.000 0.452 390 V N 2.858 122.592 119.914 -0.300 0.000 2.962 390 V HA 0.776 4.964 4.120 0.113 0.000 0.313 390 V C -0.716 175.028 176.094 -0.584 0.000 1.099 390 V CA -0.861 61.204 62.300 -0.392 0.000 0.971 390 V CB 2.102 33.743 31.823 -0.303 0.000 1.028 390 V HN 0.888 nan 8.190 nan 0.000 0.430 391 M N 4.168 123.401 119.600 -0.612 0.000 2.151 391 M HA 0.712 5.260 4.480 0.113 0.000 0.290 391 M C -2.355 173.637 176.300 -0.512 0.000 0.965 391 M CA -0.507 54.362 55.300 -0.718 0.000 0.930 391 M CB 1.590 33.809 32.600 -0.635 0.000 1.560 391 M HN 0.794 nan 8.290 nan 0.000 0.438 392 L N 3.234 124.122 121.223 -0.559 0.000 2.346 392 L HA 0.692 5.100 4.340 0.113 0.000 0.274 392 L C -0.540 176.111 176.870 -0.365 0.000 1.007 392 L CA -0.159 54.452 54.840 -0.381 0.000 0.818 392 L CB 2.443 44.304 42.059 -0.331 0.000 1.284 392 L HN 0.645 nan 8.230 nan 0.000 0.424 393 S N 0.241 115.790 115.700 -0.253 0.000 2.542 393 S HA 0.560 5.098 4.470 0.113 0.000 0.293 393 S C 0.814 175.319 174.600 -0.159 0.000 1.089 393 S CA -0.178 57.895 58.200 -0.212 0.000 0.961 393 S CB 1.872 64.968 63.200 -0.173 0.000 1.062 393 S HN 0.721 nan 8.310 nan 0.000 0.483 394 A N 1.592 124.326 122.820 -0.142 0.000 2.024 394 A HA -0.152 4.235 4.320 0.113 0.000 0.220 394 A C 1.564 179.093 177.584 -0.092 0.000 1.164 394 A CA 1.968 53.938 52.037 -0.112 0.000 0.643 394 A CB -0.735 18.206 19.000 -0.099 0.000 0.806 394 A HN 0.881 nan 8.150 nan 0.000 0.451 395 D N -2.017 118.330 120.400 -0.089 0.000 2.378 395 D HA 0.241 4.949 4.640 0.113 0.000 0.227 395 D C 1.148 177.407 176.300 -0.068 0.000 1.012 395 D CA 1.072 55.030 54.000 -0.070 0.000 0.905 395 D CB -0.589 40.175 40.800 -0.062 0.000 0.895 395 D HN 0.796 nan 8.370 nan 0.000 0.532 396 G N -1.280 107.471 108.800 -0.082 0.000 2.195 396 G HA2 -0.139 3.888 3.960 0.113 0.000 0.224 396 G HA3 -0.139 3.888 3.960 0.113 0.000 0.224 396 G C 0.632 175.482 174.900 -0.084 0.000 0.990 396 G CA -0.076 44.978 45.100 -0.077 0.000 0.639 396 G HN 0.775 nan 8.290 nan 0.000 0.514 397 G N -0.311 108.434 108.800 -0.092 0.000 2.527 397 G HA2 0.625 4.653 3.960 0.113 0.000 0.248 397 G HA3 0.625 4.653 3.960 0.113 0.000 0.248 397 G C -0.571 174.256 174.900 -0.121 0.000 1.231 397 G CA 0.402 45.447 45.100 -0.092 0.000 0.838 397 G HN 1.225 nan 8.290 nan 0.000 0.570 398 L N 0.935 122.095 121.223 -0.104 0.000 2.464 398 L HA 0.601 5.009 4.340 0.113 0.000 0.266 398 L C -1.493 175.327 176.870 -0.084 0.000 0.965 398 L CA -0.916 53.849 54.840 -0.125 0.000 0.833 398 L CB 2.484 44.474 42.059 -0.115 0.000 1.296 398 L HN 0.526 nan 8.230 nan 0.000 0.405 399 D N 4.219 124.559 120.400 -0.099 0.000 2.620 399 D HA 0.679 5.386 4.640 0.113 0.000 0.252 399 D C -1.573 174.714 176.300 -0.022 0.000 1.207 399 D CA -0.188 53.805 54.000 -0.013 0.000 0.884 399 D CB 2.244 43.083 40.800 0.066 0.000 1.262 399 D HN 0.799 nan 8.370 nan 0.000 0.552 400 A N 2.753 125.595 122.820 0.037 0.000 2.363 400 A HA 0.660 5.048 4.320 0.113 0.000 0.296 400 A C -0.364 177.292 177.584 0.121 0.000 1.237 400 A CA -0.580 51.484 52.037 0.045 0.000 0.773 400 A CB 1.142 20.167 19.000 0.040 0.000 1.153 400 A HN 0.539 nan 8.150 nan 0.000 0.473 401 A N 2.246 125.171 122.820 0.175 0.000 2.328 401 A HA 0.582 4.970 4.320 0.113 0.000 0.284 401 A C -0.061 177.601 177.584 0.131 0.000 1.160 401 A CA -0.401 51.747 52.037 0.185 0.000 0.818 401 A CB 0.183 19.357 19.000 0.289 0.000 1.087 401 A HN 1.347 nan 8.150 nan 0.000 0.504 402 L N 2.631 123.910 121.223 0.094 0.000 2.410 402 L HA 0.273 4.681 4.340 0.113 0.000 0.273 402 L C 0.518 177.434 176.870 0.077 0.000 1.152 402 L CA 0.883 55.750 54.840 0.045 0.000 0.855 402 L CB 0.673 42.727 42.059 -0.008 0.000 1.129 402 L HN 0.642 nan 8.230 nan 0.000 0.463 403 T N 7.366 121.955 114.554 0.059 0.000 2.992 403 T HA 0.474 4.892 4.350 0.113 0.000 0.299 403 T C -0.021 174.740 174.700 0.102 0.000 1.027 403 T CA -0.041 62.139 62.100 0.135 0.000 1.001 403 T CB -0.670 68.272 68.868 0.122 0.000 1.005 403 T HN 0.408 nan 8.240 nan 0.000 0.599 404 L N 1.802 123.119 121.223 0.157 0.000 2.341 404 L HA 0.663 5.071 4.340 0.113 0.000 0.254 404 L C -0.091 176.897 176.870 0.196 0.000 1.040 404 L CA -1.710 53.237 54.840 0.179 0.000 0.837 404 L CB 1.374 43.487 42.059 0.090 0.000 1.425 404 L HN 0.235 nan 8.230 nan 0.000 0.414 405 R N -0.875 119.741 120.500 0.192 0.000 3.267 405 R HA -0.131 4.276 4.340 0.113 0.000 0.254 405 R C -0.759 175.539 176.300 -0.002 0.000 0.993 405 R CA 0.785 56.961 56.100 0.127 0.000 0.670 405 R CB -2.550 27.855 30.300 0.175 0.000 1.125 405 R HN 0.755 nan 8.270 nan 0.000 0.434 406 A N -0.674 122.102 122.820 -0.074 0.000 2.469 406 A HA 0.938 5.326 4.320 0.113 0.000 0.299 406 A C -0.585 176.605 177.584 -0.657 0.000 1.098 406 A CA -0.015 51.809 52.037 -0.356 0.000 0.737 406 A CB 2.085 20.975 19.000 -0.185 0.000 1.312 406 A HN 0.596 nan 8.150 nan 0.000 0.414 407 A N 0.051 122.393 122.820 -0.798 0.000 2.356 407 A HA 0.876 5.264 4.320 0.113 0.000 0.323 407 A C -1.466 175.559 177.584 -0.932 0.000 1.119 407 A CA -0.419 51.128 52.037 -0.817 0.000 0.790 407 A CB 0.780 19.494 19.000 -0.476 0.000 1.273 407 A HN 0.961 nan 8.150 nan 0.000 0.452 408 Y N -0.461 119.611 120.300 -0.381 0.000 2.524 408 Y HA 0.666 5.280 4.550 0.107 0.000 0.347 408 Y C -0.062 175.634 175.900 -0.339 0.000 1.005 408 Y CA -0.627 57.128 58.100 -0.574 0.000 1.025 408 Y CB 2.149 39.739 38.460 -1.449 0.000 1.275 408 Y HN 0.703 nan 8.280 nan 0.000 0.460 409 Q N 2.134 121.868 119.800 -0.110 0.000 2.274 409 Q HA 0.774 5.182 4.340 0.113 0.000 0.268 409 Q C -2.280 173.744 176.000 0.040 0.000 1.015 409 Q CA -0.706 55.120 55.803 0.038 0.000 0.775 409 Q CB 2.214 30.940 28.738 -0.020 0.000 1.256 409 Q HN 0.695 nan 8.270 nan 0.000 0.442 410 V N 2.222 122.289 119.914 0.255 0.000 2.711 410 V HA 0.482 4.670 4.120 0.113 0.000 0.304 410 V C 0.446 176.640 176.094 0.167 0.000 1.097 410 V CA -0.087 62.332 62.300 0.197 0.000 0.906 410 V CB 1.736 33.729 31.823 0.283 0.000 1.015 410 V HN 1.009 nan 8.190 nan 0.000 0.427 411 G N 3.055 111.911 108.800 0.092 0.000 2.366 411 G HA2 0.115 4.142 3.960 0.113 0.000 0.299 411 G HA3 0.115 4.142 3.960 0.113 0.000 0.299 411 G C 1.282 176.224 174.900 0.071 0.000 1.020 411 G CA 1.238 46.379 45.100 0.068 0.000 1.026 411 G HN 2.504 nan 8.290 nan 0.000 0.512 412 G N -1.231 107.619 108.800 0.084 0.000 2.241 412 G HA2 -0.268 3.760 3.960 0.113 0.000 0.244 412 G HA3 -0.268 3.760 3.960 0.113 0.000 0.244 412 G C 0.531 175.494 174.900 0.106 0.000 0.998 412 G CA 1.048 46.197 45.100 0.082 0.000 0.621 412 G HN 1.285 nan 8.290 nan 0.000 0.519 413 R N 1.115 121.704 120.500 0.148 0.000 2.346 413 R HA 0.591 4.999 4.340 0.113 0.000 0.311 413 R C -0.999 175.530 176.300 0.381 0.000 0.983 413 R CA 0.046 56.263 56.100 0.196 0.000 0.880 413 R CB 0.836 31.203 30.300 0.110 0.000 1.100 413 R HN 0.116 nan 8.270 nan 0.000 0.453 414 T N 5.338 120.093 114.554 0.335 0.000 2.792 414 T HA 0.484 4.902 4.350 0.113 0.000 0.280 414 T C -1.212 173.739 174.700 0.419 0.000 0.990 414 T CA -0.518 61.781 62.100 0.331 0.000 0.960 414 T CB 0.625 69.565 68.868 0.119 0.000 0.939 414 T HN 0.692 nan 8.240 nan 0.000 0.439 415 W N 2.809 124.152 121.300 0.072 0.000 3.075 415 W HA 0.780 5.497 4.660 0.094 0.000 0.334 415 W C -2.407 174.159 176.519 0.078 0.000 1.243 415 W CA -1.350 56.021 57.345 0.043 0.000 1.170 415 W CB 0.831 30.319 29.460 0.046 0.000 1.452 415 W HN 0.474 nan 8.180 nan 0.000 0.572 416 L N 2.381 123.706 121.223 0.171 0.000 2.332 416 L HA 0.758 5.166 4.340 0.113 0.000 0.269 416 L C -0.105 176.857 176.870 0.153 0.000 1.016 416 L CA -1.399 53.458 54.840 0.028 0.000 0.809 416 L CB 1.814 43.851 42.059 -0.036 0.000 1.280 416 L HN 0.680 nan 8.230 nan 0.000 0.447 417 R N 0.770 121.295 120.500 0.042 0.000 2.536 417 R HA 0.762 5.170 4.340 0.113 0.000 0.269 417 R C -2.021 174.149 176.300 -0.218 0.000 1.113 417 R CA -0.290 55.722 56.100 -0.147 0.000 0.948 417 R CB 2.052 32.154 30.300 -0.331 0.000 1.237 417 R HN 0.822 nan 8.270 nan 0.000 0.441 418 A N 1.926 124.597 122.820 -0.248 0.000 2.572 418 A HA 0.863 5.251 4.320 0.113 0.000 0.295 418 A C -1.122 176.387 177.584 -0.124 0.000 1.072 418 A CA -0.255 51.728 52.037 -0.090 0.000 0.691 418 A CB 1.980 20.932 19.000 -0.081 0.000 1.291 418 A HN 0.838 nan 8.150 nan 0.000 0.404 419 G N -0.996 107.841 108.800 0.062 0.000 3.022 419 G HA2 0.939 4.967 3.960 0.113 0.000 0.284 419 G HA3 0.939 4.967 3.960 0.113 0.000 0.284 419 G C -0.799 174.187 174.900 0.145 0.000 1.375 419 G CA -0.063 45.105 45.100 0.113 0.000 0.902 419 G HN 2.106 nan 8.290 nan 0.000 0.538 420 A N -1.430 121.533 122.820 0.238 0.000 2.547 420 A HA 0.780 5.168 4.320 0.113 0.000 0.297 420 A C -0.085 177.610 177.584 0.184 0.000 1.056 420 A CA 0.067 52.235 52.037 0.218 0.000 0.688 420 A CB 1.416 20.596 19.000 0.300 0.000 1.282 420 A HN 1.843 nan 8.150 nan 0.000 0.400 421 G N 1.349 110.231 108.800 0.136 0.000 2.364 421 G HA2 0.508 4.535 3.960 0.113 0.000 0.267 421 G HA3 0.508 4.535 3.960 0.113 0.000 0.267 421 G C -0.313 174.655 174.900 0.113 0.000 1.233 421 G CA -0.154 45.012 45.100 0.110 0.000 0.885 421 G HN 0.481 nan 8.290 nan 0.000 0.490 422 I N 3.927 124.561 120.570 0.108 0.000 2.339 422 I HA 0.418 4.656 4.170 0.113 0.000 0.290 422 I C 0.623 176.810 176.117 0.116 0.000 0.994 422 I CA -0.881 60.479 61.300 0.099 0.000 1.191 422 I CB 0.720 38.769 38.000 0.081 0.000 1.343 422 I HN 0.507 nan 8.210 nan 0.000 0.458 423 I N 1.399 122.027 120.570 0.097 0.000 3.445 423 I HA 0.528 4.766 4.170 0.113 0.000 0.303 423 I C 1.130 177.288 176.117 0.069 0.000 1.129 423 I CA -0.806 60.553 61.300 0.099 0.000 0.989 423 I CB 1.601 39.656 38.000 0.091 0.000 1.314 423 I HN 0.508 nan 8.210 nan 0.000 0.488 424 E N 0.809 121.046 120.200 0.062 0.000 2.160 424 E HA -0.242 4.175 4.350 0.113 0.000 0.195 424 E C 1.532 178.150 176.600 0.030 0.000 0.991 424 E CA 1.878 58.299 56.400 0.035 0.000 0.810 424 E CB 0.074 29.796 29.700 0.037 0.000 0.742 424 E HN 0.773 nan 8.360 nan 0.000 0.466 425 E N -0.032 120.192 120.200 0.039 0.000 2.465 425 E HA 0.076 4.494 4.350 0.113 0.000 0.191 425 E C -0.120 176.503 176.600 0.039 0.000 1.053 425 E CA -0.168 56.253 56.400 0.035 0.000 0.869 425 E CB 0.432 30.154 29.700 0.037 0.000 0.977 425 E HN -0.100 nan 8.360 nan 0.000 0.483 426 S N 1.111 116.838 115.700 0.044 0.000 2.572 426 S HA 0.100 4.638 4.470 0.113 0.000 0.279 426 S C -0.269 174.355 174.600 0.040 0.000 1.341 426 S CA -0.148 58.082 58.200 0.051 0.000 1.043 426 S CB 0.896 64.129 63.200 0.056 0.000 0.887 426 S HN 0.267 nan 8.310 nan 0.000 0.516 427 E N 1.918 122.149 120.200 0.051 0.000 2.199 427 E HA 0.244 4.662 4.350 0.113 0.000 0.265 427 E C -1.972 174.667 176.600 0.065 0.000 0.882 427 E CA -2.081 54.347 56.400 0.047 0.000 0.759 427 E CB 1.569 31.299 29.700 0.050 0.000 1.148 427 E HN 0.223 nan 8.360 nan 0.000 0.412 428 P HA -0.244 nan 4.420 nan 0.000 0.216 428 P C 1.109 178.502 177.300 0.154 0.000 1.153 428 P CA 1.138 64.278 63.100 0.067 0.000 0.858 428 P CB 0.402 32.112 31.700 0.018 0.000 0.789 429 E N -0.449 119.819 120.200 0.115 0.000 2.077 429 E HA -0.213 4.204 4.350 0.113 0.000 0.193 429 E C 2.140 178.856 176.600 0.194 0.000 0.989 429 E CA 1.254 57.739 56.400 0.140 0.000 0.800 429 E CB -0.510 29.236 29.700 0.076 0.000 0.746 429 E HN -0.133 nan 8.360 nan 0.000 0.452 430 R N 0.733 121.322 120.500 0.149 0.000 2.075 430 R HA -0.063 4.345 4.340 0.113 0.000 0.232 430 R C 1.877 178.286 176.300 0.182 0.000 1.126 430 R CA 1.653 57.836 56.100 0.139 0.000 0.963 430 R CB -0.429 29.931 30.300 0.101 0.000 0.858 430 R HN 0.107 nan 8.270 nan 0.000 0.435 431 E N -0.229 120.104 120.200 0.223 0.000 2.110 431 E HA -0.186 4.231 4.350 0.113 0.000 0.193 431 E C 1.797 178.639 176.600 0.404 0.000 0.988 431 E CA 1.075 57.654 56.400 0.299 0.000 0.804 431 E CB -0.479 29.402 29.700 0.300 0.000 0.745 431 E HN 0.375 nan 8.360 nan 0.000 0.458 432 F N 2.080 122.222 119.950 0.320 0.000 2.146 432 F HA -0.191 4.403 4.527 0.112 0.000 0.298 432 F C 2.445 178.280 175.800 0.058 0.000 1.096 432 F CA 1.748 59.874 58.000 0.210 0.000 1.275 432 F CB 0.104 39.235 39.000 0.217 0.000 1.008 432 F HN -0.053 nan 8.300 nan 0.000 0.480 433 E N 0.715 121.047 120.200 0.219 0.000 2.110 433 E HA -0.260 4.158 4.350 0.113 0.000 0.193 433 E C 2.090 178.687 176.600 -0.005 0.000 0.988 433 E CA 1.711 58.170 56.400 0.099 0.000 0.804 433 E CB -0.444 29.332 29.700 0.128 0.000 0.745 433 E HN 0.619 nan 8.360 nan 0.000 0.458 434 E N -0.689 119.528 120.200 0.029 0.000 2.077 434 E HA -0.197 4.221 4.350 0.113 0.000 0.193 434 E C 1.865 178.430 176.600 -0.058 0.000 0.989 434 E CA 1.906 58.316 56.400 0.017 0.000 0.800 434 E CB -0.206 29.539 29.700 0.076 0.000 0.746 434 E HN 0.502 nan 8.360 nan 0.000 0.452 435 T N -1.507 112.942 114.554 -0.175 0.000 2.788 435 T HA -0.172 4.245 4.350 0.113 0.000 0.268 435 T C 2.185 176.708 174.700 -0.295 0.000 1.044 435 T CA 1.328 63.245 62.100 -0.304 0.000 1.139 435 T CB -0.909 67.585 68.868 -0.623 0.000 0.867 435 T HN 0.270 nan 8.240 nan 0.000 0.454 436 C N 1.677 120.782 119.300 -0.324 0.000 2.429 436 C HA -0.016 4.512 4.460 0.113 0.000 0.277 436 C C 2.880 177.802 174.990 -0.113 0.000 1.262 436 C CA 0.873 59.763 59.018 -0.214 0.000 1.733 436 C CB -1.224 26.423 27.740 -0.156 0.000 2.010 436 C HN 0.659 nan 8.230 nan 0.000 0.483 437 E N 0.790 120.944 120.200 -0.077 0.000 2.077 437 E HA -0.210 4.207 4.350 0.113 0.000 0.193 437 E C 2.181 178.765 176.600 -0.027 0.000 0.989 437 E CA 1.179 57.554 56.400 -0.042 0.000 0.800 437 E CB -0.138 29.547 29.700 -0.024 0.000 0.746 437 E HN 0.621 nan 8.360 nan 0.000 0.452 438 K N 0.469 120.858 120.400 -0.018 0.000 2.097 438 K HA -0.076 4.312 4.320 0.113 0.000 0.205 438 K C 2.112 178.717 176.600 0.008 0.000 1.050 438 K CA 0.755 57.057 56.287 0.026 0.000 0.938 438 K CB -0.039 32.492 32.500 0.051 0.000 0.718 438 K HN 0.090 nan 8.250 nan 0.000 0.442 439 L N 0.691 121.887 121.223 -0.046 0.000 2.275 439 L HA -0.119 4.288 4.340 0.113 0.000 0.215 439 L C 1.909 178.754 176.870 -0.041 0.000 1.119 439 L CA 0.768 55.575 54.840 -0.055 0.000 0.790 439 L CB -0.141 41.854 42.059 -0.106 0.000 0.919 439 L HN 0.056 nan 8.230 nan 0.000 0.443 440 S N -1.236 114.438 115.700 -0.043 0.000 2.555 440 S HA -0.102 4.435 4.470 0.113 0.000 0.230 440 S C 1.868 176.468 174.600 0.000 0.000 0.978 440 S CA 0.912 59.079 58.200 -0.056 0.000 0.934 440 S CB -0.171 62.991 63.200 -0.063 0.000 0.766 440 S HN 0.414 nan 8.310 nan 0.000 0.533 441 T N 2.064 116.653 114.554 0.059 0.000 2.915 441 T HA 0.110 4.528 4.350 0.113 0.000 0.269 441 T C 1.355 176.196 174.700 0.235 0.000 1.071 441 T CA 0.896 63.080 62.100 0.141 0.000 1.132 441 T CB -0.071 68.884 68.868 0.146 0.000 0.878 441 T HN 0.354 nan 8.240 nan 0.000 0.479 442 L N 0.062 121.370 121.223 0.142 0.000 2.653 442 L HA 0.110 4.518 4.340 0.113 0.000 0.230 442 L C 2.789 179.656 176.870 -0.006 0.000 1.055 442 L CA 0.678 55.610 54.840 0.154 0.000 0.880 442 L CB -0.568 41.525 42.059 0.057 0.000 1.195 442 L HN 0.241 nan 8.230 nan 0.000 0.492 443 T N -2.050 112.443 114.554 -0.101 0.000 2.929 443 T HA -0.026 4.392 4.350 0.113 0.000 0.271 443 T C -0.850 173.692 174.700 -0.263 0.000 1.085 443 T CA 0.632 62.646 62.100 -0.143 0.000 1.125 443 T CB -1.355 67.446 68.868 -0.113 0.000 0.874 443 T HN 0.132 nan 8.240 nan 0.000 0.494 444 P HA 0.147 nan 4.420 nan 0.000 0.249 444 P C -0.254 176.625 177.300 -0.702 0.000 1.229 444 P CA 0.425 63.072 63.100 -0.754 0.000 0.788 444 P CB -0.179 30.811 31.700 -1.184 0.000 1.072 445 Y N -1.231 119.030 120.300 -0.065 0.000 2.706 445 Y HA 0.303 4.919 4.550 0.109 0.000 0.255 445 Y C 0.557 176.443 175.900 -0.023 0.000 1.163 445 Y CA -0.878 57.189 58.100 -0.055 0.000 1.174 445 Y CB -0.395 38.029 38.460 -0.061 0.000 1.200 445 Y HN -0.202 nan 8.280 nan 0.000 0.544 446 L N 1.545 122.810 121.223 0.070 0.000 2.313 446 L HA 0.335 4.743 4.340 0.113 0.000 0.282 446 L C -0.250 176.692 176.870 0.120 0.000 1.092 446 L CA -0.651 54.241 54.840 0.087 0.000 0.831 446 L CB 0.776 42.913 42.059 0.131 0.000 1.159 446 L HN -0.133 nan 8.230 nan 0.000 0.442 447 V N 3.608 123.575 119.914 0.087 0.000 2.364 447 V HA 0.384 4.572 4.120 0.113 0.000 0.272 447 V C 0.731 176.897 176.094 0.119 0.000 1.036 447 V CA -0.607 61.741 62.300 0.079 0.000 0.880 447 V CB 1.321 33.178 31.823 0.056 0.000 0.991 447 V HN 0.884 nan 8.190 nan 0.000 0.460 448 A N 5.671 128.553 122.820 0.104 0.000 2.425 448 A HA 0.476 4.863 4.320 0.113 0.000 0.249 448 A C 0.606 178.256 177.584 0.109 0.000 1.084 448 A CA -0.174 51.951 52.037 0.146 0.000 0.781 448 A CB 0.166 19.121 19.000 -0.075 0.000 1.019 448 A HN 0.963 nan 8.150 nan 0.000 0.490 449 R N 0.000 120.588 120.500 0.146 0.000 2.786 449 R HA 0.000 4.408 4.340 0.113 0.000 0.208 449 R CA 0.000 56.168 56.100 0.114 0.000 0.921 449 R CB 0.000 30.382 30.300 0.136 0.000 0.687 449 R HN 0.000 nan 8.270 nan 0.000 0.535