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 1nd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.036 0.000 1.280 1 N CA 0.000 53.065 53.050 0.025 0.000 0.885 1 N CB 0.000 38.504 38.487 0.028 0.000 1.341 2 P HA -0.001 nan 4.420 nan 0.000 0.234 2 P C 0.761 178.103 177.300 0.069 0.000 1.167 2 P CA 0.603 63.727 63.100 0.040 0.000 0.763 2 P CB 0.662 32.373 31.700 0.017 0.000 0.835 3 V N -0.103 119.851 119.914 0.067 0.000 2.949 3 V HA 0.013 4.133 4.120 0.000 0.000 0.245 3 V C 2.600 178.787 176.094 0.155 0.000 1.086 3 V CA 0.911 63.275 62.300 0.107 0.000 1.097 3 V CB -0.696 31.159 31.823 0.053 0.000 0.762 3 V HN 0.109 nan 8.190 nan 0.000 0.470 4 E N 0.730 120.985 120.200 0.092 0.000 2.158 4 E HA -0.141 4.209 4.350 0.000 0.000 0.191 4 E C 2.343 178.980 176.600 0.061 0.000 0.982 4 E CA 0.713 57.154 56.400 0.068 0.000 0.823 4 E CB 0.123 29.847 29.700 0.041 0.000 0.766 4 E HN 0.514 nan 8.360 nan 0.000 0.468 5 R N -0.611 119.932 120.500 0.073 0.000 2.148 5 R HA -0.124 4.216 4.340 0.000 0.000 0.223 5 R C 2.203 178.550 176.300 0.077 0.000 1.088 5 R CA 1.099 57.234 56.100 0.058 0.000 0.985 5 R CB -0.307 30.027 30.300 0.056 0.000 0.880 5 R HN 0.265 nan 8.270 nan 0.000 0.451 6 Y N 1.146 121.447 120.300 0.002 0.000 2.200 6 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 6 Y C 1.952 177.853 175.900 0.002 0.000 1.137 6 Y CA 1.120 59.222 58.100 0.003 0.000 1.163 6 Y CB -0.260 38.202 38.460 0.003 0.000 0.988 6 Y HN -0.260 nan 8.280 nan 0.000 0.518 7 V N 0.770 120.605 119.914 -0.130 0.000 2.407 7 V HA -0.280 3.840 4.120 0.000 0.000 0.248 7 V C 1.966 177.954 176.094 -0.177 0.000 1.055 7 V CA 2.185 64.362 62.300 -0.206 0.000 1.049 7 V CB -0.651 31.147 31.823 -0.041 0.000 0.662 7 V HN 0.395 nan 8.190 nan 0.000 0.455 8 D N -0.225 120.116 120.400 -0.100 0.000 2.178 8 D HA -0.134 4.506 4.640 0.000 0.000 0.202 8 D C 2.195 178.438 176.300 -0.094 0.000 0.974 8 D CA 1.013 54.969 54.000 -0.074 0.000 0.841 8 D CB -0.026 40.754 40.800 -0.034 0.000 0.953 8 D HN 0.569 nan 8.370 nan 0.000 0.478 9 E N 0.182 120.307 120.200 -0.125 0.000 2.072 9 E HA -0.084 4.266 4.350 0.000 0.000 0.190 9 E C 2.293 178.799 176.600 -0.156 0.000 0.982 9 E CA 0.459 56.791 56.400 -0.114 0.000 0.803 9 E CB 0.248 29.897 29.700 -0.085 0.000 0.755 9 E HN 0.061 nan 8.360 nan 0.000 0.453 10 V N 1.410 121.159 119.914 -0.276 0.000 2.358 10 V HA -0.217 3.903 4.120 0.000 0.000 0.246 10 V C 2.141 178.149 176.094 -0.144 0.000 1.047 10 V CA 1.391 63.543 62.300 -0.246 0.000 1.035 10 V CB -0.339 31.259 31.823 -0.377 0.000 0.658 10 V HN 0.272 nan 8.190 nan 0.000 0.452 11 L N -0.543 120.601 121.223 -0.131 0.000 2.509 11 L HA 0.174 4.514 4.340 0.000 0.000 0.222 11 L C 0.575 177.407 176.870 -0.063 0.000 1.123 11 L CA 0.392 55.182 54.840 -0.083 0.000 0.856 11 L CB -0.752 41.264 42.059 -0.072 0.000 0.985 11 L HN 0.489 nan 8.230 nan 0.000 0.456 12 N N 1.019 119.679 118.700 -0.066 0.000 2.756 12 N HA -0.187 4.553 4.740 0.000 0.000 0.248 12 N C -0.282 175.206 175.510 -0.037 0.000 1.062 12 N CA 0.377 53.399 53.050 -0.047 0.000 0.696 12 N CB -0.755 37.709 38.487 -0.038 0.000 0.946 12 N HN 0.494 nan 8.380 nan 0.000 0.548 13 E N -0.415 119.762 120.200 -0.039 0.000 3.385 13 E HA 0.128 4.478 4.350 0.000 0.000 0.206 13 E C 0.600 177.186 176.600 -0.024 0.000 0.997 13 E CA -0.214 56.168 56.400 -0.029 0.000 1.278 13 E CB 0.810 30.493 29.700 -0.029 0.000 1.165 13 E HN 0.144 nan 8.360 nan 0.000 0.452 14 V N 0.244 120.144 119.914 -0.022 0.000 2.407 14 V HA -0.055 4.065 4.120 0.000 0.000 0.245 14 V C 0.912 176.998 176.094 -0.013 0.000 1.041 14 V CA 1.094 63.384 62.300 -0.016 0.000 1.040 14 V CB -0.015 31.799 31.823 -0.014 0.000 0.671 14 V HN 0.381 nan 8.190 nan 0.000 0.455 15 L N 2.095 123.310 121.223 -0.014 0.000 2.313 15 L HA 0.466 4.807 4.340 0.000 0.000 0.273 15 L C -0.449 176.413 176.870 -0.013 0.000 1.028 15 L CA -0.508 54.324 54.840 -0.013 0.000 0.871 15 L CB 1.286 43.336 42.059 -0.015 0.000 1.242 15 L HN 0.114 nan 8.230 nan 0.000 0.434 16 V N 1.455 121.363 119.914 -0.010 0.000 2.785 16 V HA 0.636 4.756 4.120 0.000 0.000 0.300 16 V C 0.404 176.493 176.094 -0.008 0.000 1.062 16 V CA -0.686 61.608 62.300 -0.010 0.000 1.029 16 V CB 1.759 33.579 31.823 -0.006 0.000 1.024 16 V HN 0.441 nan 8.190 nan 0.000 0.477 17 V N 1.108 121.017 119.914 -0.010 0.000 2.617 17 V HA 0.728 4.848 4.120 0.000 0.000 0.298 17 V C -2.258 173.834 176.094 -0.003 0.000 1.048 17 V CA -2.084 60.211 62.300 -0.009 0.000 0.964 17 V CB 0.650 32.465 31.823 -0.013 0.000 1.004 17 V HN 0.927 nan 8.190 nan 0.000 0.466 18 P HA 0.218 nan 4.420 nan 0.000 0.268 18 P C -0.557 176.752 177.300 0.015 0.000 1.208 18 P CA -0.018 63.089 63.100 0.012 0.000 0.777 18 P CB 0.260 31.966 31.700 0.010 0.000 0.875 19 N N 1.187 119.910 118.700 0.038 0.000 2.408 19 N HA 0.244 4.985 4.740 0.000 0.000 0.260 19 N C -0.182 175.362 175.510 0.057 0.000 1.242 19 N CA -0.128 52.952 53.050 0.049 0.000 0.959 19 N CB 0.317 38.887 38.487 0.139 0.000 1.201 19 N HN 0.245 nan 8.380 nan 0.000 0.511 20 I N 1.508 122.107 120.570 0.049 0.000 2.354 20 I HA 0.240 4.410 4.170 0.000 0.000 0.292 20 I C 0.063 176.268 176.117 0.148 0.000 0.989 20 I CA -0.446 60.886 61.300 0.053 0.000 1.188 20 I CB 0.533 38.538 38.000 0.008 0.000 1.342 20 I HN 0.335 nan 8.210 nan 0.000 0.457 21 N N 4.298 123.067 118.700 0.115 0.000 2.489 21 N HA 0.275 5.015 4.740 0.000 0.000 0.284 21 N C -0.223 175.317 175.510 0.050 0.000 1.158 21 N CA -0.707 52.420 53.050 0.127 0.000 0.965 21 N CB 1.050 39.555 38.487 0.031 0.000 1.195 21 N HN 0.514 nan 8.380 nan 0.000 0.506 22 Q N 1.039 120.854 119.800 0.025 0.000 2.337 22 Q HA 0.179 4.519 4.340 0.000 0.000 0.270 22 Q C -0.722 175.118 176.000 -0.266 0.000 1.002 22 Q CA -0.153 55.601 55.803 -0.082 0.000 0.888 22 Q CB 0.494 29.200 28.738 -0.054 0.000 1.222 22 Q HN 0.747 nan 8.270 nan 0.000 0.400 23 S N 3.162 118.647 115.700 -0.358 0.000 2.715 23 S HA 0.643 5.113 4.470 0.000 0.000 0.307 23 S C -0.903 173.291 174.600 -0.677 0.000 1.119 23 S CA -0.876 57.060 58.200 -0.439 0.000 0.937 23 S CB 1.579 64.679 63.200 -0.167 0.000 1.150 23 S HN 0.726 nan 8.310 nan 0.000 0.521 24 H N -0.417 118.657 119.070 0.007 0.000 2.941 24 H HA 0.599 5.156 4.556 0.000 0.000 0.344 24 H C -2.768 172.562 175.328 0.004 0.000 1.235 24 H CA -1.649 54.402 56.048 0.005 0.000 1.149 24 H CB 0.819 30.583 29.762 0.002 0.000 1.885 24 H HN 0.521 nan 8.280 nan 0.000 0.558 25 P HA 0.053 nan 4.420 nan 0.000 0.269 25 P C -0.225 177.114 177.300 0.066 0.000 1.209 25 P CA 0.045 63.189 63.100 0.073 0.000 0.776 25 P CB 0.714 32.447 31.700 0.056 0.000 0.876 26 T N -1.886 112.693 114.554 0.042 0.000 2.903 26 T HA 0.627 4.977 4.350 0.000 0.000 0.299 26 T C -0.805 173.908 174.700 0.021 0.000 1.093 26 T CA -0.651 61.469 62.100 0.033 0.000 1.002 26 T CB 1.312 70.199 68.868 0.031 0.000 1.127 26 T HN 0.284 nan 8.240 nan 0.000 0.488 27 T N 1.612 116.176 114.554 0.017 0.000 3.187 27 T HA 0.670 5.020 4.350 0.000 0.000 0.328 27 T C -0.861 173.845 174.700 0.010 0.000 0.951 27 T CA -0.667 61.440 62.100 0.012 0.000 1.049 27 T CB 0.888 69.761 68.868 0.009 0.000 1.015 27 T HN 0.935 nan 8.240 nan 0.000 0.461 28 S N 1.960 117.666 115.700 0.009 0.000 2.607 28 S HA 0.495 4.965 4.470 0.000 0.000 0.273 28 S C -0.056 174.548 174.600 0.007 0.000 1.148 28 S CA -0.801 57.404 58.200 0.008 0.000 0.833 28 S CB 1.024 64.230 63.200 0.010 0.000 1.130 28 S HN 0.604 nan 8.310 nan 0.000 0.470 29 N N 1.273 119.977 118.700 0.006 0.000 2.314 29 N HA 0.322 5.062 4.740 0.000 0.000 0.200 29 N C -0.106 175.407 175.510 0.006 0.000 1.135 29 N CA 0.065 53.118 53.050 0.005 0.000 0.835 29 N CB 0.361 38.851 38.487 0.004 0.000 0.989 29 N HN 0.588 nan 8.380 nan 0.000 0.478 30 A N 0.374 123.198 122.820 0.006 0.000 2.253 30 A HA 0.761 5.081 4.320 0.000 0.000 0.316 30 A C -0.219 177.369 177.584 0.006 0.000 1.327 30 A CA -0.789 51.252 52.037 0.006 0.000 0.917 30 A CB 0.311 19.315 19.000 0.006 0.000 1.162 30 A HN 0.322 nan 8.150 nan 0.000 0.535 31 A N 4.973 127.797 122.820 0.006 0.000 2.654 31 A HA 0.645 4.965 4.320 0.000 0.000 0.345 31 A C -1.776 175.812 177.584 0.006 0.000 1.368 31 A CA -1.356 50.684 52.037 0.006 0.000 0.895 31 A CB 0.203 19.206 19.000 0.006 0.000 1.143 31 A HN 0.522 nan 8.150 nan 0.000 0.490 32 P HA -0.175 nan 4.420 nan 0.000 0.216 32 P C 1.683 178.986 177.300 0.006 0.000 1.150 32 P CA 1.842 64.945 63.100 0.005 0.000 0.843 32 P CB -0.064 31.638 31.700 0.004 0.000 0.787 33 V N -4.109 115.808 119.914 0.005 0.000 2.867 33 V HA -0.077 4.043 4.120 0.000 0.000 0.260 33 V C 0.931 177.028 176.094 0.006 0.000 1.099 33 V CA 1.010 63.312 62.300 0.004 0.000 1.122 33 V CB -1.323 30.501 31.823 0.003 0.000 0.708 33 V HN -0.042 nan 8.190 nan 0.000 0.490 34 L N 1.019 122.246 121.223 0.007 0.000 2.307 34 L HA 0.731 5.071 4.340 0.000 0.000 0.282 34 L C -0.227 176.650 176.870 0.011 0.000 1.051 34 L CA 0.005 54.850 54.840 0.008 0.000 0.804 34 L CB 1.426 43.489 42.059 0.007 0.000 1.197 34 L HN 0.277 nan 8.230 nan 0.000 0.431 35 D N 1.146 121.553 120.400 0.013 0.000 3.103 35 D HA 0.721 5.361 4.640 0.000 0.000 0.337 35 D C -1.732 174.579 176.300 0.018 0.000 1.356 35 D CA -0.341 53.670 54.000 0.018 0.000 0.951 35 D CB 1.698 42.513 40.800 0.024 0.000 1.438 35 D HN 0.509 nan 8.370 nan 0.000 0.562 36 A N -0.072 122.763 122.820 0.024 0.000 2.569 36 A HA 0.649 4.969 4.320 0.000 0.000 0.282 36 A C 0.184 177.776 177.584 0.014 0.000 1.165 36 A CA 0.240 52.287 52.037 0.017 0.000 0.747 36 A CB 0.926 19.936 19.000 0.018 0.000 1.215 36 A HN 0.601 nan 8.150 nan 0.000 0.431 37 A N 1.682 124.505 122.820 0.005 0.000 2.125 37 A HA -0.034 4.286 4.320 0.000 0.000 0.219 37 A C 1.463 179.031 177.584 -0.026 0.000 1.156 37 A CA 1.907 53.941 52.037 -0.005 0.000 0.671 37 A CB -0.269 18.727 19.000 -0.006 0.000 0.794 37 A HN 0.807 nan 8.150 nan 0.000 0.459 38 E N -0.238 119.948 120.200 -0.023 0.000 2.209 38 E HA -0.148 4.202 4.350 0.000 0.000 0.196 38 E C 2.135 178.697 176.600 -0.064 0.000 0.993 38 E CA 1.657 58.036 56.400 -0.034 0.000 0.819 38 E CB -0.571 29.117 29.700 -0.020 0.000 0.745 38 E HN 0.842 nan 8.360 nan 0.000 0.477 39 T N -3.145 111.368 114.554 -0.069 0.000 2.929 39 T HA -0.039 4.311 4.350 0.000 0.000 0.271 39 T C 1.793 176.270 174.700 -0.372 0.000 1.085 39 T CA 0.903 62.916 62.100 -0.144 0.000 1.125 39 T CB -0.268 68.588 68.868 -0.019 0.000 0.874 39 T HN 0.331 nan 8.240 nan 0.000 0.494 40 G N 0.940 109.581 108.800 -0.264 0.000 2.157 40 G HA2 -0.185 3.775 3.960 0.000 0.000 0.239 40 G HA3 -0.185 3.775 3.960 0.000 0.000 0.239 40 G C -0.081 174.652 174.900 -0.279 0.000 0.982 40 G CA 0.129 45.067 45.100 -0.270 0.000 0.650 40 G HN 0.761 nan 8.290 nan 0.000 0.527 41 H N 0.184 119.256 119.070 0.004 0.000 2.567 41 H HA 0.626 5.182 4.556 0.000 0.000 0.345 41 H C -0.039 175.290 175.328 0.001 0.000 1.169 41 H CA 0.121 56.171 56.048 0.004 0.000 1.227 41 H CB 1.338 31.103 29.762 0.005 0.000 1.607 41 H HN 0.092 nan 8.280 nan 0.000 0.534 42 T N 2.193 116.829 114.554 0.136 0.000 2.845 42 T HA 0.031 4.381 4.350 0.000 0.000 0.288 42 T C 0.821 175.554 174.700 0.057 0.000 0.980 42 T CA -0.728 61.412 62.100 0.067 0.000 1.071 42 T CB 0.594 69.487 68.868 0.042 0.000 0.941 42 T HN 0.396 nan 8.240 nan 0.000 0.487 43 N N 2.540 121.264 118.700 0.039 0.000 2.454 43 N HA -0.019 4.721 4.740 0.000 0.000 0.260 43 N C 0.545 176.064 175.510 0.016 0.000 1.218 43 N CA 0.020 53.086 53.050 0.027 0.000 0.904 43 N CB 0.609 39.107 38.487 0.019 0.000 1.065 43 N HN 0.297 nan 8.380 nan 0.000 0.462 44 K N 3.309 123.715 120.400 0.009 0.000 2.520 44 K HA 0.175 4.495 4.320 0.000 0.000 0.205 44 K C 0.379 176.979 176.600 0.000 0.000 1.035 44 K CA -0.483 55.805 56.287 0.002 0.000 1.188 44 K CB -0.663 31.834 32.500 -0.005 0.000 0.894 44 K HN 0.619 nan 8.250 nan 0.000 0.497 45 I N 1.788 122.360 120.570 0.002 0.000 2.815 45 I HA -0.152 4.018 4.170 0.000 0.000 0.291 45 I C 0.024 176.140 176.117 -0.002 0.000 1.209 45 I CA 0.556 61.856 61.300 0.000 0.000 1.431 45 I CB 0.464 38.465 38.000 0.001 0.000 1.351 45 I HN 0.088 nan 8.210 nan 0.000 0.585 46 Q N 8.070 127.869 119.800 -0.003 0.000 2.416 46 Q HA 0.395 4.735 4.340 0.000 0.000 0.279 46 Q C -1.883 174.113 176.000 -0.006 0.000 1.101 46 Q CA -1.772 54.029 55.803 -0.004 0.000 0.830 46 Q CB 1.114 29.849 28.738 -0.004 0.000 1.402 46 Q HN 0.418 nan 8.270 nan 0.000 0.445 47 P HA -0.202 nan 4.420 nan 0.000 0.216 47 P C 0.309 177.601 177.300 -0.013 0.000 1.150 47 P CA 1.500 64.594 63.100 -0.010 0.000 0.843 47 P CB 0.461 32.154 31.700 -0.011 0.000 0.787 48 E N -0.146 120.045 120.200 -0.015 0.000 2.267 48 E HA -0.148 4.202 4.350 0.000 0.000 0.197 48 E C 1.585 178.173 176.600 -0.021 0.000 0.998 48 E CA 1.086 57.471 56.400 -0.024 0.000 0.830 48 E CB -0.579 29.107 29.700 -0.024 0.000 0.751 48 E HN 0.388 nan 8.360 nan 0.000 0.491 49 D N -0.933 119.460 120.400 -0.011 0.000 2.333 49 D HA -0.034 4.606 4.640 0.000 0.000 0.208 49 D C 1.601 177.899 176.300 -0.004 0.000 0.984 49 D CA 1.400 55.396 54.000 -0.006 0.000 0.873 49 D CB 0.280 41.079 40.800 -0.002 0.000 0.935 49 D HN 0.329 nan 8.370 nan 0.000 0.521 50 T N -1.830 112.720 114.554 -0.006 0.000 2.971 50 T HA 0.255 4.605 4.350 0.000 0.000 0.252 50 T C 0.961 175.658 174.700 -0.005 0.000 1.022 50 T CA -0.329 61.769 62.100 -0.004 0.000 0.980 50 T CB 0.225 69.090 68.868 -0.004 0.000 1.044 50 T HN 0.210 nan 8.240 nan 0.000 0.501 51 I N -2.496 118.068 120.570 -0.010 0.000 3.279 51 I HA 0.659 4.829 4.170 0.000 0.000 0.315 51 I C -1.583 174.523 176.117 -0.019 0.000 1.187 51 I CA -1.472 59.822 61.300 -0.010 0.000 0.953 51 I CB 2.204 40.198 38.000 -0.010 0.000 1.279 51 I HN -0.256 nan 8.210 nan 0.000 0.465 52 E N 2.682 122.871 120.200 -0.018 0.000 2.044 52 E HA 0.280 4.630 4.350 0.000 0.000 0.282 52 E C -0.597 175.979 176.600 -0.039 0.000 1.031 52 E CA -0.450 55.929 56.400 -0.035 0.000 0.824 52 E CB 1.083 30.776 29.700 -0.011 0.000 1.076 52 E HN 0.697 nan 8.360 nan 0.000 0.395 53 T N 0.898 115.417 114.554 -0.057 0.000 2.902 53 T HA 0.472 4.822 4.350 0.000 0.000 0.280 53 T C 0.376 175.054 174.700 -0.036 0.000 0.992 53 T CA -1.048 61.029 62.100 -0.038 0.000 1.015 53 T CB 1.364 70.214 68.868 -0.030 0.000 1.044 53 T HN 0.458 nan 8.240 nan 0.000 0.520 54 R N 0.044 120.539 120.500 -0.007 0.000 2.606 54 R HA 0.533 4.873 4.340 0.000 0.000 0.249 54 R C -0.937 175.408 176.300 0.075 0.000 1.127 54 R CA -1.085 55.029 56.100 0.024 0.000 1.133 54 R CB 0.340 30.649 30.300 0.014 0.000 1.243 54 R HN 0.643 nan 8.270 nan 0.000 0.558 55 Y N 0.827 121.108 120.300 -0.030 0.000 2.316 55 Y HA 0.452 5.002 4.550 0.000 0.000 0.331 55 Y C -1.319 174.570 175.900 -0.018 0.000 1.083 55 Y CA -0.848 57.237 58.100 -0.025 0.000 1.206 55 Y CB 1.099 39.550 38.460 -0.015 0.000 1.195 55 Y HN 0.313 nan 8.280 nan 0.000 0.497 56 V N 6.737 126.386 119.914 -0.441 0.000 2.623 56 V HA 0.277 4.397 4.120 0.000 0.000 0.304 56 V C -0.917 174.878 176.094 -0.499 0.000 1.054 56 V CA -1.082 60.938 62.300 -0.466 0.000 0.882 56 V CB 1.900 33.607 31.823 -0.193 0.000 1.002 56 V HN 0.688 nan 8.190 nan 0.000 0.424 57 Q N 2.225 121.732 119.800 -0.489 0.000 2.337 57 Q HA 0.397 4.737 4.340 0.000 0.000 0.255 57 Q C -0.098 175.821 176.000 -0.135 0.000 0.997 57 Q CA -0.187 55.458 55.803 -0.264 0.000 0.925 57 Q CB 1.322 29.941 28.738 -0.200 0.000 1.212 57 Q HN 0.751 nan 8.270 nan 0.000 0.436 58 S N 1.166 116.819 115.700 -0.078 0.000 2.564 58 S HA 0.100 4.570 4.470 0.000 0.000 0.278 58 S C 0.558 175.134 174.600 -0.039 0.000 1.333 58 S CA -0.302 57.867 58.200 -0.051 0.000 1.048 58 S CB 0.913 64.095 63.200 -0.030 0.000 0.900 58 S HN 0.582 nan 8.310 nan 0.000 0.505 59 S N 1.341 117.018 115.700 -0.038 0.000 2.666 59 S HA 0.124 4.594 4.470 0.000 0.000 0.239 59 S C -0.011 174.574 174.600 -0.026 0.000 1.031 59 S CA -0.341 57.840 58.200 -0.031 0.000 1.015 59 S CB 0.344 63.524 63.200 -0.034 0.000 0.981 59 S HN 0.588 nan 8.310 nan 0.000 0.547 60 Q N 2.494 122.278 119.800 -0.026 0.000 2.394 60 Q HA 0.444 4.784 4.340 0.000 0.000 0.248 60 Q C 0.369 176.356 176.000 -0.020 0.000 0.992 60 Q CA 0.207 55.996 55.803 -0.023 0.000 0.888 60 Q CB 0.332 29.056 28.738 -0.023 0.000 1.257 60 Q HN 0.372 nan 8.270 nan 0.000 0.462 61 T N -2.179 112.363 114.554 -0.019 0.000 2.906 61 T HA 0.581 4.932 4.350 0.000 0.000 0.295 61 T C 0.132 174.822 174.700 -0.018 0.000 1.061 61 T CA -0.918 61.171 62.100 -0.018 0.000 1.000 61 T CB 0.617 69.474 68.868 -0.020 0.000 1.103 61 T HN 0.486 nan 8.240 nan 0.000 0.486 62 L N 1.041 122.254 121.223 -0.017 0.000 2.628 62 L HA 0.231 4.571 4.340 0.000 0.000 0.229 62 L C 1.262 178.123 176.870 -0.015 0.000 1.137 62 L CA -0.123 54.706 54.840 -0.018 0.000 0.909 62 L CB -0.477 41.570 42.059 -0.019 0.000 1.137 62 L HN 0.646 nan 8.230 nan 0.000 0.470 63 D N 1.040 121.431 120.400 -0.015 0.000 2.126 63 D HA -0.297 4.344 4.640 0.000 0.000 0.190 63 D C 1.919 178.216 176.300 -0.005 0.000 1.001 63 D CA 1.538 55.531 54.000 -0.012 0.000 0.841 63 D CB 0.044 40.835 40.800 -0.016 0.000 0.949 63 D HN 0.353 nan 8.370 nan 0.000 0.446 64 E N -0.634 119.564 120.200 -0.003 0.000 2.333 64 E HA -0.091 4.259 4.350 0.000 0.000 0.198 64 E C 1.463 178.078 176.600 0.025 0.000 1.007 64 E CA 0.465 56.871 56.400 0.010 0.000 0.845 64 E CB 0.008 29.712 29.700 0.007 0.000 0.766 64 E HN 0.301 nan 8.360 nan 0.000 0.507 65 M N 0.690 120.294 119.600 0.007 0.000 2.495 65 M HA 0.047 4.527 4.480 0.000 0.000 0.237 65 M C 0.678 176.973 176.300 -0.008 0.000 1.131 65 M CA -0.179 55.118 55.300 -0.005 0.000 1.032 65 M CB 0.450 33.030 32.600 -0.033 0.000 1.513 65 M HN -0.017 nan 8.290 nan 0.000 0.488 66 S N -0.364 115.338 115.700 0.004 0.000 2.576 66 S HA 0.112 4.582 4.470 0.000 0.000 0.272 66 S C 1.233 175.844 174.600 0.019 0.000 1.352 66 S CA -0.825 57.372 58.200 -0.006 0.000 1.021 66 S CB 1.248 64.442 63.200 -0.011 0.000 0.887 66 S HN 0.089 nan 8.310 nan 0.000 0.542 67 V N 1.471 121.371 119.914 -0.022 0.000 2.407 67 V HA -0.135 3.985 4.120 0.000 0.000 0.248 67 V C 2.816 178.900 176.094 -0.016 0.000 1.055 67 V CA 2.411 64.694 62.300 -0.030 0.000 1.049 67 V CB -1.268 30.440 31.823 -0.191 0.000 0.662 67 V HN 1.025 nan 8.190 nan 0.000 0.455 68 E N 0.275 120.454 120.200 -0.034 0.000 2.085 68 E HA -0.227 4.123 4.350 0.000 0.000 0.194 68 E C 2.432 179.017 176.600 -0.026 0.000 0.994 68 E CA 1.846 58.227 56.400 -0.032 0.000 0.801 68 E CB -0.466 29.225 29.700 -0.015 0.000 0.743 68 E HN 0.500 nan 8.360 nan 0.000 0.453 69 S N -1.304 114.400 115.700 0.007 0.000 2.355 69 S HA -0.127 4.343 4.470 0.000 0.000 0.222 69 S C 1.806 176.429 174.600 0.038 0.000 1.031 69 S CA 1.020 59.230 58.200 0.016 0.000 0.993 69 S CB -0.636 62.583 63.200 0.033 0.000 0.859 69 S HN 0.433 nan 8.310 nan 0.000 0.453 70 F N 2.017 121.920 119.950 -0.079 0.000 2.095 70 F HA 0.062 4.589 4.527 0.000 0.000 0.298 70 F C 1.591 177.300 175.800 -0.152 0.000 1.104 70 F CA 1.558 59.508 58.000 -0.083 0.000 1.232 70 F CB -0.217 38.764 39.000 -0.032 0.000 0.987 70 F HN 0.218 nan 8.300 nan 0.000 0.475 71 L N -0.927 120.150 121.223 -0.242 0.000 2.607 71 L HA 0.251 4.591 4.340 0.000 0.000 0.228 71 L C 1.826 178.509 176.870 -0.313 0.000 1.123 71 L CA 0.447 54.990 54.840 -0.495 0.000 0.890 71 L CB -0.503 41.210 42.059 -0.577 0.000 1.103 71 L HN 0.178 nan 8.230 nan 0.000 0.468 72 G N 0.670 109.352 108.800 -0.196 0.000 3.496 72 G HA2 0.209 4.169 3.960 0.000 0.000 0.273 72 G HA3 0.209 4.169 3.960 0.000 0.000 0.273 72 G C 0.289 175.111 174.900 -0.130 0.000 1.279 72 G CA -0.284 44.729 45.100 -0.145 0.000 1.041 72 G HN 0.170 nan 8.290 nan 0.000 0.539 73 R N 0.018 120.429 120.500 -0.148 0.000 2.534 73 R HA 0.430 4.770 4.340 0.000 0.000 0.301 73 R C -0.283 175.969 176.300 -0.081 0.000 0.961 73 R CA -0.418 55.613 56.100 -0.114 0.000 0.871 73 R CB 1.772 31.997 30.300 -0.125 0.000 1.170 73 R HN 0.104 nan 8.270 nan 0.000 0.446 74 S N 1.281 116.943 115.700 -0.063 0.000 2.488 74 S HA 0.429 4.899 4.470 0.000 0.000 0.278 74 S C -0.075 174.570 174.600 0.075 0.000 1.259 74 S CA -0.203 57.991 58.200 -0.010 0.000 1.061 74 S CB 0.262 63.431 63.200 -0.052 0.000 0.910 74 S HN 0.711 nan 8.310 nan 0.000 0.491 75 G N 2.447 111.329 108.800 0.138 0.000 2.519 75 G HA2 0.444 4.404 3.960 0.000 0.000 0.307 75 G HA3 0.444 4.404 3.960 0.000 0.000 0.307 75 G C -0.687 174.257 174.900 0.074 0.000 1.266 75 G CA -0.626 44.563 45.100 0.149 0.000 0.970 75 G HN 0.832 nan 8.290 nan 0.000 0.481 76 C N 2.027 121.267 119.300 -0.099 0.000 2.648 76 C HA 0.396 4.856 4.460 0.000 0.000 0.419 76 C C 1.729 176.538 174.990 -0.302 0.000 1.352 76 C CA -0.054 58.628 59.018 -0.560 0.000 1.816 76 C CB -1.524 25.886 27.740 -0.550 0.000 2.598 76 C HN 0.610 nan 8.230 nan 0.000 0.598 77 I N 1.324 121.704 120.570 -0.317 0.000 4.403 77 I HA 0.444 4.615 4.170 0.000 0.000 0.331 77 I C -0.001 175.998 176.117 -0.196 0.000 1.327 77 I CA 0.061 61.266 61.300 -0.158 0.000 1.175 77 I CB -0.185 37.793 38.000 -0.038 0.000 1.165 77 I HN 0.721 nan 8.210 nan 0.000 0.413 78 H N 1.273 120.028 119.070 -0.525 0.000 3.094 78 H HA 0.462 5.019 4.556 0.000 0.000 0.346 78 H C -1.776 173.205 175.328 -0.578 0.000 1.238 78 H CA -0.616 54.989 56.048 -0.738 0.000 1.209 78 H CB 1.854 30.738 29.762 -1.464 0.000 1.911 78 H HN 0.175 nan 8.280 nan 0.000 0.540 79 E N 2.847 122.358 120.200 -1.147 0.000 2.518 79 E HA 0.245 4.595 4.350 0.000 0.000 0.240 79 E C -0.987 175.065 176.600 -0.913 0.000 0.996 79 E CA -0.633 55.296 56.400 -0.784 0.000 0.768 79 E CB 1.647 31.074 29.700 -0.455 0.000 1.329 79 E HN 0.392 nan 8.360 nan 0.000 0.408 80 S N 2.047 117.283 115.700 -0.772 0.000 2.528 80 S HA 0.271 4.741 4.470 0.000 0.000 0.277 80 S C -0.146 174.353 174.600 -0.170 0.000 1.297 80 S CA -0.417 57.564 58.200 -0.364 0.000 1.052 80 S CB 0.497 63.687 63.200 -0.017 0.000 0.917 80 S HN 0.252 nan 8.310 nan 0.000 0.492 81 V N 6.959 126.808 119.914 -0.108 0.000 2.487 81 V HA 0.476 4.597 4.120 0.000 0.000 0.298 81 V C -0.419 175.656 176.094 -0.032 0.000 1.028 81 V CA -0.637 61.623 62.300 -0.066 0.000 0.860 81 V CB 1.471 33.248 31.823 -0.077 0.000 0.991 81 V HN 0.793 nan 8.190 nan 0.000 0.427 82 L N 4.112 125.324 121.223 -0.017 0.000 2.366 82 L HA 0.516 4.856 4.340 0.000 0.000 0.266 82 L C -0.965 175.896 176.870 -0.015 0.000 1.010 82 L CA -0.240 54.586 54.840 -0.024 0.000 0.879 82 L CB 1.553 43.604 42.059 -0.013 0.000 1.228 82 L HN 0.581 nan 8.230 nan 0.000 0.439 83 D N 4.205 124.592 120.400 -0.022 0.000 2.427 83 D HA 0.259 4.899 4.640 0.000 0.000 0.226 83 D C -0.150 176.154 176.300 0.007 0.000 1.076 83 D CA -0.431 53.567 54.000 -0.003 0.000 0.849 83 D CB 1.147 41.942 40.800 -0.008 0.000 1.052 83 D HN 0.113 nan 8.370 nan 0.000 0.515 84 I N 5.383 125.976 120.570 0.038 0.000 2.406 84 I HA 0.015 4.185 4.170 0.000 0.000 0.293 84 I C 1.256 177.416 176.117 0.071 0.000 1.101 84 I CA 0.061 61.406 61.300 0.075 0.000 1.334 84 I CB 0.557 38.659 38.000 0.170 0.000 1.421 84 I HN 0.282 nan 8.210 nan 0.000 0.513 85 V N 5.594 125.541 119.914 0.056 0.000 2.721 85 V HA 0.020 4.140 4.120 0.000 0.000 0.236 85 V C 1.027 177.155 176.094 0.056 0.000 1.116 85 V CA 1.139 63.467 62.300 0.047 0.000 1.148 85 V CB -0.074 31.765 31.823 0.027 0.000 0.886 85 V HN 0.827 nan 8.190 nan 0.000 0.490 86 D N -2.554 117.881 120.400 0.059 0.000 2.497 86 D HA 0.107 4.747 4.640 0.000 0.000 0.256 86 D C 0.075 176.421 176.300 0.078 0.000 1.273 86 D CA -0.064 53.973 54.000 0.063 0.000 0.812 86 D CB -0.039 40.788 40.800 0.045 0.000 1.190 86 D HN 0.305 nan 8.370 nan 0.000 0.524 87 N N 0.250 119.004 118.700 0.090 0.000 2.594 87 N HA 0.048 4.788 4.740 0.000 0.000 0.280 87 N C -0.759 174.834 175.510 0.138 0.000 1.156 87 N CA -0.403 52.712 53.050 0.109 0.000 0.831 87 N CB 0.624 39.158 38.487 0.079 0.000 1.379 87 N HN -0.083 nan 8.380 nan 0.000 0.536 88 Y N 4.030 124.362 120.300 0.054 0.000 2.128 88 Y HA -0.109 4.441 4.550 0.000 0.000 0.284 88 Y C 1.672 177.629 175.900 0.095 0.000 1.154 88 Y CA 2.169 60.306 58.100 0.061 0.000 1.149 88 Y CB -0.003 38.484 38.460 0.045 0.000 0.976 88 Y HN 0.628 nan 8.280 nan 0.000 0.505 89 N N -0.421 118.389 118.700 0.183 0.000 2.149 89 N HA -0.197 4.543 4.740 0.000 0.000 0.188 89 N C 0.974 176.610 175.510 0.210 0.000 1.019 89 N CA 1.243 54.384 53.050 0.151 0.000 0.857 89 N CB -0.087 38.491 38.487 0.153 0.000 0.997 89 N HN 0.415 nan 8.380 nan 0.000 0.426 90 D N 0.302 120.795 120.400 0.155 0.000 2.277 90 D HA -0.026 4.614 4.640 0.000 0.000 0.209 90 D C 1.314 177.602 176.300 -0.020 0.000 0.970 90 D CA 0.824 54.909 54.000 0.143 0.000 0.874 90 D CB 0.031 40.877 40.800 0.076 0.000 0.982 90 D HN 0.268 nan 8.370 nan 0.000 0.504 91 Q N 0.139 119.910 119.800 -0.047 0.000 2.356 91 Q HA 0.060 4.400 4.340 0.000 0.000 0.205 91 Q C 1.483 177.382 176.000 -0.170 0.000 0.901 91 Q CA 0.126 55.860 55.803 -0.114 0.000 0.938 91 Q CB 0.509 29.211 28.738 -0.060 0.000 1.081 91 Q HN 0.109 nan 8.270 nan 0.000 0.517 92 S N -0.125 115.442 115.700 -0.221 0.000 2.631 92 S HA 0.158 4.628 4.470 0.000 0.000 0.217 92 S C 0.088 174.673 174.600 -0.026 0.000 0.958 92 S CA -0.524 57.484 58.200 -0.319 0.000 0.920 92 S CB -0.264 62.416 63.200 -0.867 0.000 0.776 92 S HN 0.336 nan 8.310 nan 0.000 0.517 93 F N -1.566 118.309 119.950 -0.126 0.000 2.668 93 F HA 0.870 5.397 4.527 0.000 0.000 0.309 93 F C -0.763 175.084 175.800 0.079 0.000 1.117 93 F CA -0.713 57.281 58.000 -0.011 0.000 0.951 93 F CB 1.362 40.411 39.000 0.081 0.000 1.323 93 F HN -0.040 nan 8.300 nan 0.000 0.451 94 T N 0.555 115.156 114.554 0.078 0.000 2.693 94 T HA 0.632 4.982 4.350 0.000 0.000 0.304 94 T C -2.173 172.642 174.700 0.191 0.000 1.471 94 T CA -0.695 61.389 62.100 -0.027 0.000 0.993 94 T CB 1.696 70.556 68.868 -0.013 0.000 1.554 94 T HN 1.165 nan 8.240 nan 0.000 0.496 95 K N 0.186 120.679 120.400 0.155 0.000 2.536 95 K HA 0.697 5.017 4.320 0.000 0.000 0.269 95 K C -2.197 174.553 176.600 0.249 0.000 0.965 95 K CA -1.065 55.340 56.287 0.197 0.000 0.860 95 K CB 2.038 34.613 32.500 0.124 0.000 1.423 95 K HN 0.554 nan 8.250 nan 0.000 0.438 96 W N 2.544 123.839 121.300 -0.008 0.000 3.042 96 W HA 0.364 5.025 4.660 0.000 0.000 0.337 96 W C -1.614 174.842 176.519 -0.106 0.000 1.086 96 W CA -0.793 56.488 57.345 -0.105 0.000 1.236 96 W CB 1.557 30.820 29.460 -0.329 0.000 1.381 96 W HN 0.785 nan 8.180 nan 0.000 0.472 97 N N 6.229 124.584 118.700 -0.575 0.000 2.399 97 N HA 0.187 4.927 4.740 0.000 0.000 0.259 97 N C 0.163 174.887 175.510 -1.310 0.000 1.160 97 N CA -0.260 52.405 53.050 -0.642 0.000 0.946 97 N CB 0.394 38.671 38.487 -0.350 0.000 1.156 97 N HN 0.425 nan 8.380 nan 0.000 0.489 98 I N 3.120 122.974 120.570 -1.193 0.000 2.775 98 I HA -0.110 4.060 4.170 0.000 0.000 0.290 98 I C 0.166 175.780 176.117 -0.839 0.000 1.203 98 I CA 0.389 60.844 61.300 -1.407 0.000 1.433 98 I CB -0.035 37.610 38.000 -0.593 0.000 1.354 98 I HN 0.735 nan 8.210 nan 0.000 0.579 99 N N 4.757 123.031 118.700 -0.710 0.000 3.348 99 N HA 0.290 5.030 4.740 0.000 0.000 0.233 99 N C -1.112 174.307 175.510 -0.152 0.000 1.440 99 N CA -0.876 51.984 53.050 -0.316 0.000 0.887 99 N CB 0.771 39.097 38.487 -0.268 0.000 1.410 99 N HN 0.424 nan 8.380 nan 0.000 0.502 100 L N 0.297 121.376 121.223 -0.240 0.000 3.017 100 L HA 0.330 4.670 4.340 0.000 0.000 0.255 100 L C 0.639 177.361 176.870 -0.247 0.000 1.247 100 L CA -0.197 54.499 54.840 -0.241 0.000 1.038 100 L CB 0.072 41.882 42.059 -0.415 0.000 1.380 100 L HN 0.574 nan 8.230 nan 0.000 0.548 101 Q N -0.286 119.353 119.800 -0.269 0.000 2.352 101 Q HA 0.052 4.392 4.340 0.000 0.000 0.212 101 Q C 1.089 176.933 176.000 -0.259 0.000 0.888 101 Q CA 0.453 56.044 55.803 -0.353 0.000 0.934 101 Q CB 0.750 29.169 28.738 -0.531 0.000 1.093 101 Q HN 0.555 nan 8.270 nan 0.000 0.523 102 E N -0.215 119.916 120.200 -0.115 0.000 2.385 102 E HA 0.067 4.417 4.350 0.000 0.000 0.194 102 E C 0.041 176.599 176.600 -0.072 0.000 1.013 102 E CA 0.362 56.729 56.400 -0.056 0.000 0.866 102 E CB 0.459 30.197 29.700 0.063 0.000 0.832 102 E HN 0.109 nan 8.360 nan 0.000 0.500 103 M N -0.173 119.373 119.600 -0.089 0.000 2.125 103 M HA 0.340 4.820 4.480 0.000 0.000 0.321 103 M C 0.581 176.854 176.300 -0.045 0.000 0.983 103 M CA -0.526 54.734 55.300 -0.067 0.000 0.934 103 M CB 1.180 33.731 32.600 -0.081 0.000 1.542 103 M HN -0.080 nan 8.290 nan 0.000 0.424 104 A N 3.412 126.248 122.820 0.026 0.000 1.892 104 A HA -0.205 4.115 4.320 0.000 0.000 0.218 104 A C 1.860 179.526 177.584 0.137 0.000 1.188 104 A CA 1.781 53.911 52.037 0.155 0.000 0.631 104 A CB -0.384 18.749 19.000 0.222 0.000 0.822 104 A HN 0.876 nan 8.150 nan 0.000 0.447 105 Q N -0.576 119.262 119.800 0.064 0.000 2.014 105 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 105 Q C 2.212 178.230 176.000 0.030 0.000 0.993 105 Q CA 2.051 57.878 55.803 0.040 0.000 0.850 105 Q CB -0.566 28.175 28.738 0.006 0.000 0.916 105 Q HN 0.962 nan 8.270 nan 0.000 0.417 106 I N -1.876 118.713 120.570 0.032 0.000 2.500 106 I HA -0.112 4.058 4.170 0.000 0.000 0.252 106 I C 2.508 178.734 176.117 0.182 0.000 1.142 106 I CA 1.028 62.375 61.300 0.077 0.000 1.451 106 I CB -0.302 37.780 38.000 0.136 0.000 1.093 106 I HN -0.023 nan 8.210 nan 0.000 0.430 107 R N 1.584 122.140 120.500 0.094 0.000 2.083 107 R HA -0.204 4.136 4.340 0.000 0.000 0.237 107 R C 2.645 179.053 176.300 0.180 0.000 1.137 107 R CA 1.861 57.989 56.100 0.047 0.000 0.951 107 R CB -0.356 29.796 30.300 -0.247 0.000 0.851 107 R HN 0.389 nan 8.270 nan 0.000 0.434 108 R N 0.525 121.176 120.500 0.250 0.000 2.096 108 R HA -0.113 4.227 4.340 0.000 0.000 0.235 108 R C 1.968 178.400 176.300 0.220 0.000 1.127 108 R CA 1.756 58.041 56.100 0.308 0.000 0.968 108 R CB 0.045 30.498 30.300 0.255 0.000 0.861 108 R HN 0.222 nan 8.270 nan 0.000 0.440 109 K N -0.537 119.937 120.400 0.123 0.000 2.025 109 K HA -0.132 4.188 4.320 0.000 0.000 0.207 109 K C 1.984 178.683 176.600 0.165 0.000 1.049 109 K CA 1.460 57.778 56.287 0.051 0.000 0.933 109 K CB -0.239 32.011 32.500 -0.416 0.000 0.714 109 K HN 0.142 nan 8.250 nan 0.000 0.438 110 F N 2.053 122.119 119.950 0.193 0.000 2.171 110 F HA -0.099 4.429 4.527 0.000 0.000 0.300 110 F C 1.801 177.821 175.800 0.367 0.000 1.090 110 F CA 1.209 59.388 58.000 0.299 0.000 1.293 110 F CB -0.158 38.934 39.000 0.153 0.000 1.013 110 F HN 0.060 nan 8.300 nan 0.000 0.486 111 E N -0.331 120.133 120.200 0.440 0.000 2.485 111 E HA -0.059 4.291 4.350 0.000 0.000 0.194 111 E C 1.512 178.340 176.600 0.381 0.000 1.098 111 E CA 0.089 56.768 56.400 0.464 0.000 0.878 111 E CB -0.306 29.648 29.700 0.422 0.000 0.939 111 E HN 0.486 nan 8.360 nan 0.000 0.503 112 M N 0.133 119.809 119.600 0.126 0.000 2.494 112 M HA 0.151 4.631 4.480 0.000 0.000 0.232 112 M C -0.564 175.340 176.300 -0.660 0.000 1.137 112 M CA 0.478 55.609 55.300 -0.281 0.000 1.012 112 M CB 0.324 32.664 32.600 -0.434 0.000 1.567 112 M HN -0.031 nan 8.290 nan 0.000 0.486 113 F N -2.098 118.018 119.950 0.276 0.000 2.603 113 F HA 0.323 4.851 4.527 0.000 0.000 0.317 113 F C 1.204 177.185 175.800 0.300 0.000 1.066 113 F CA -0.858 57.294 58.000 0.253 0.000 0.941 113 F CB 1.154 40.326 39.000 0.287 0.000 1.291 113 F HN -0.311 nan 8.300 nan 0.000 0.472 114 T N -0.786 113.981 114.554 0.354 0.000 2.976 114 T HA 0.070 4.420 4.350 0.000 0.000 0.257 114 T C -0.680 173.985 174.700 -0.059 0.000 1.051 114 T CA 1.175 63.317 62.100 0.070 0.000 1.141 114 T CB -0.114 68.555 68.868 -0.332 0.000 0.881 114 T HN 0.305 nan 8.240 nan 0.000 0.461 115 Y N 0.003 120.598 120.300 0.492 0.000 2.512 115 Y HA 0.716 5.266 4.550 0.000 0.000 0.348 115 Y C -0.282 175.980 175.900 0.604 0.000 0.990 115 Y CA -1.898 56.449 58.100 0.412 0.000 1.033 115 Y CB 1.723 40.279 38.460 0.160 0.000 1.259 115 Y HN 0.056 nan 8.280 nan 0.000 0.461 116 A N 2.507 125.756 122.820 0.715 0.000 2.547 116 A HA 0.823 5.143 4.320 0.000 0.000 0.297 116 A C -1.536 176.354 177.584 0.511 0.000 1.056 116 A CA -0.874 51.573 52.037 0.685 0.000 0.688 116 A CB 1.981 21.462 19.000 0.802 0.000 1.282 116 A HN 0.772 nan 8.150 nan 0.000 0.400 117 R N 1.447 122.160 120.500 0.354 0.000 2.561 117 R HA 0.805 5.145 4.340 0.000 0.000 0.297 117 R C -1.655 174.669 176.300 0.041 0.000 0.969 117 R CA -0.460 55.494 56.100 -0.243 0.000 0.879 117 R CB 1.071 31.142 30.300 -0.382 0.000 1.178 117 R HN 1.173 nan 8.270 nan 0.000 0.445 118 F N -0.304 119.698 119.950 0.087 0.000 2.799 118 F HA 0.406 4.933 4.527 0.000 0.000 0.316 118 F C -1.656 174.340 175.800 0.327 0.000 1.155 118 F CA -1.359 56.762 58.000 0.203 0.000 0.916 118 F CB 0.754 39.910 39.000 0.259 0.000 1.294 118 F HN 0.256 nan 8.300 nan 0.000 0.447 119 D N 0.915 121.594 120.400 0.466 0.000 2.340 119 D HA 0.588 5.228 4.640 0.000 0.000 0.251 119 D C -0.877 175.647 176.300 0.373 0.000 1.080 119 D CA -0.232 53.982 54.000 0.357 0.000 0.971 119 D CB 1.998 42.963 40.800 0.275 0.000 1.137 119 D HN 0.565 nan 8.370 nan 0.000 0.475 120 S N 0.045 115.890 115.700 0.242 0.000 2.500 120 S HA 0.269 4.740 4.470 0.000 0.000 0.301 120 S C -0.420 174.108 174.600 -0.120 0.000 1.092 120 S CA -0.838 57.398 58.200 0.059 0.000 1.030 120 S CB 2.238 65.572 63.200 0.224 0.000 1.031 120 S HN 0.398 nan 8.310 nan 0.000 0.483 121 E N 2.443 122.470 120.200 -0.287 0.000 2.113 121 E HA 0.413 4.763 4.350 0.000 0.000 0.273 121 E C -1.392 174.990 176.600 -0.362 0.000 0.924 121 E CA -0.603 55.634 56.400 -0.273 0.000 0.764 121 E CB 0.525 30.097 29.700 -0.214 0.000 1.104 121 E HN 0.346 nan 8.360 nan 0.000 0.406 122 I N 3.704 123.961 120.570 -0.522 0.000 2.354 122 I HA 0.214 4.384 4.170 0.000 0.000 0.292 122 I C -0.177 175.647 176.117 -0.487 0.000 0.989 122 I CA -0.177 60.792 61.300 -0.552 0.000 1.188 122 I CB 1.944 39.423 38.000 -0.868 0.000 1.342 122 I HN 0.381 nan 8.210 nan 0.000 0.457 123 T N 7.382 121.801 114.554 -0.226 0.000 2.824 123 T HA 0.645 4.995 4.350 0.000 0.000 0.282 123 T C -0.229 174.430 174.700 -0.068 0.000 0.993 123 T CA -0.620 61.396 62.100 -0.140 0.000 0.967 123 T CB 1.176 69.967 68.868 -0.128 0.000 0.960 123 T HN 0.316 nan 8.240 nan 0.000 0.441 124 M N 2.651 122.190 119.600 -0.101 0.000 2.294 124 M HA 0.523 5.003 4.480 0.000 0.000 0.335 124 M C -0.913 175.283 176.300 -0.172 0.000 1.079 124 M CA -0.981 54.228 55.300 -0.151 0.000 0.982 124 M CB 2.198 34.602 32.600 -0.327 0.000 1.651 124 M HN 0.224 nan 8.290 nan 0.000 0.437 125 V N 4.558 124.375 119.914 -0.162 0.000 2.284 125 V HA 0.388 4.508 4.120 0.000 0.000 0.274 125 V C -2.467 173.545 176.094 -0.137 0.000 1.023 125 V CA -1.486 60.681 62.300 -0.222 0.000 0.808 125 V CB 0.771 32.389 31.823 -0.341 0.000 1.035 125 V HN 0.621 nan 8.190 nan 0.000 0.445 126 P HA 0.477 nan 4.420 nan 0.000 0.292 126 P C -0.768 176.509 177.300 -0.038 0.000 1.283 126 P CA -0.380 62.584 63.100 -0.227 0.000 0.835 126 P CB 1.386 32.713 31.700 -0.621 0.000 1.017 127 S N 0.842 116.569 115.700 0.044 0.000 2.672 127 S HA 0.493 4.963 4.470 0.000 0.000 0.291 127 S C -0.688 173.978 174.600 0.110 0.000 1.145 127 S CA -0.772 57.495 58.200 0.111 0.000 1.013 127 S CB 0.556 63.803 63.200 0.079 0.000 1.017 127 S HN 0.081 nan 8.310 nan 0.000 0.487 128 V N 2.793 122.791 119.914 0.140 0.000 2.348 128 V HA 0.683 4.803 4.120 0.000 0.000 0.270 128 V C 0.620 176.749 176.094 0.059 0.000 1.037 128 V CA -0.488 61.871 62.300 0.099 0.000 0.872 128 V CB 0.598 32.471 31.823 0.084 0.000 1.002 128 V HN 1.114 nan 8.190 nan 0.000 0.464 129 A N 4.478 127.327 122.820 0.048 0.000 2.276 129 A HA 0.745 5.065 4.320 0.000 0.000 0.300 129 A C 0.628 178.230 177.584 0.031 0.000 1.235 129 A CA -0.220 51.836 52.037 0.032 0.000 0.867 129 A CB 0.581 19.595 19.000 0.024 0.000 1.137 129 A HN 1.230 nan 8.150 nan 0.000 0.527 130 A N 3.299 126.131 122.820 0.020 0.000 2.539 130 A HA 0.350 4.670 4.320 0.000 0.000 0.306 130 A C 0.982 178.568 177.584 0.004 0.000 1.392 130 A CA -0.345 51.705 52.037 0.021 0.000 1.060 130 A CB -0.237 18.766 19.000 0.004 0.000 1.134 130 A HN 0.899 nan 8.150 nan 0.000 0.542 131 K N 0.804 121.213 120.400 0.015 0.000 2.155 131 K HA -0.065 4.255 4.320 0.000 0.000 0.203 131 K C 0.101 176.680 176.600 -0.034 0.000 1.052 131 K CA 1.356 57.642 56.287 -0.001 0.000 0.948 131 K CB 0.235 32.745 32.500 0.017 0.000 0.728 131 K HN 0.602 nan 8.250 nan 0.000 0.448 132 D N -1.745 118.620 120.400 -0.058 0.000 2.433 132 D HA 0.129 4.769 4.640 0.000 0.000 0.211 132 D C 1.045 177.165 176.300 -0.300 0.000 1.114 132 D CA 0.631 54.520 54.000 -0.185 0.000 0.837 132 D CB 1.536 42.190 40.800 -0.244 0.000 0.984 132 D HN 0.350 nan 8.370 nan 0.000 0.505 133 G N -0.023 108.686 108.800 -0.152 0.000 3.330 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.197 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.197 133 G C -0.015 174.805 174.900 -0.132 0.000 1.284 133 G CA -0.630 44.372 45.100 -0.164 0.000 0.921 133 G HN 0.374 nan 8.290 nan 0.000 0.466 134 H N 0.051 119.255 119.070 0.225 0.000 2.595 134 H HA 0.737 5.293 4.556 0.000 0.000 0.346 134 H C 1.468 176.874 175.328 0.131 0.000 1.181 134 H CA -0.039 56.138 56.048 0.214 0.000 1.242 134 H CB 1.575 31.495 29.762 0.262 0.000 1.652 134 H HN 0.375 nan 8.280 nan 0.000 0.548 135 I N -2.356 118.326 120.570 0.188 0.000 4.288 135 I HA 0.467 4.637 4.170 0.000 0.000 0.331 135 I C 1.127 177.279 176.117 0.058 0.000 1.322 135 I CA 0.285 61.625 61.300 0.068 0.000 1.149 135 I CB 0.275 38.231 38.000 -0.074 0.000 1.112 135 I HN 0.792 nan 8.210 nan 0.000 0.403 136 G N 2.600 111.460 108.800 0.100 0.000 2.574 136 G HA2 -0.358 3.602 3.960 0.000 0.000 0.286 136 G HA3 -0.358 3.602 3.960 0.000 0.000 0.286 136 G C -0.157 174.834 174.900 0.150 0.000 1.212 136 G CA 0.618 45.768 45.100 0.083 0.000 0.979 136 G HN 0.793 nan 8.290 nan 0.000 0.557 137 H N 0.499 119.587 119.070 0.031 0.000 2.718 137 H HA 0.504 5.060 4.556 0.000 0.000 0.295 137 H C -0.316 175.044 175.328 0.053 0.000 1.051 137 H CA -1.091 54.995 56.048 0.064 0.000 1.260 137 H CB 0.060 29.837 29.762 0.025 0.000 1.403 137 H HN 0.304 nan 8.280 nan 0.000 0.488 138 I N 6.417 126.938 120.570 -0.082 0.000 2.325 138 I HA 0.108 4.278 4.170 0.000 0.000 0.291 138 I C 0.001 175.978 176.117 -0.234 0.000 1.019 138 I CA -0.478 60.759 61.300 -0.105 0.000 1.302 138 I CB 1.247 39.272 38.000 0.041 0.000 1.401 138 I HN 0.324 nan 8.210 nan 0.000 0.485 139 V N 7.425 127.221 119.914 -0.197 0.000 2.487 139 V HA 0.477 4.597 4.120 0.000 0.000 0.298 139 V C 0.170 176.279 176.094 0.025 0.000 1.028 139 V CA -0.659 61.563 62.300 -0.130 0.000 0.860 139 V CB 2.042 33.765 31.823 -0.168 0.000 0.991 139 V HN 0.569 nan 8.190 nan 0.000 0.427 140 M N 3.939 123.623 119.600 0.141 0.000 2.537 140 M HA 0.568 5.048 4.480 0.000 0.000 0.324 140 M C -0.537 175.636 176.300 -0.211 0.000 1.187 140 M CA -0.413 54.866 55.300 -0.036 0.000 0.993 140 M CB 1.700 34.318 32.600 0.030 0.000 1.666 140 M HN 0.747 nan 8.290 nan 0.000 0.461 141 Q N 1.652 121.131 119.800 -0.536 0.000 2.321 141 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 141 Q C -2.211 173.414 176.000 -0.625 0.000 1.032 141 Q CA -0.389 55.013 55.803 -0.669 0.000 0.784 141 Q CB 1.807 30.167 28.738 -0.630 0.000 1.264 141 Q HN 0.634 nan 8.270 nan 0.000 0.448 142 Y N 3.130 123.360 120.300 -0.116 0.000 2.345 142 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 142 Y C -0.205 175.706 175.900 0.018 0.000 0.959 142 Y CA -0.633 57.494 58.100 0.045 0.000 1.204 142 Y CB 1.711 40.226 38.460 0.091 0.000 1.135 142 Y HN 0.564 nan 8.280 nan 0.000 0.477 143 M N 4.348 124.085 119.600 0.228 0.000 2.294 143 M HA 0.395 4.875 4.480 0.000 0.000 0.335 143 M C -1.772 174.623 176.300 0.158 0.000 1.079 143 M CA -1.016 54.365 55.300 0.135 0.000 0.982 143 M CB 1.176 33.833 32.600 0.095 0.000 1.651 143 M HN 0.700 nan 8.290 nan 0.000 0.437 144 Y N 5.487 125.777 120.300 -0.017 0.000 2.452 144 Y HA 0.481 5.031 4.550 0.000 0.000 0.348 144 Y C -1.375 174.493 175.900 -0.053 0.000 0.985 144 Y CA -0.649 57.440 58.100 -0.020 0.000 1.214 144 Y CB 0.664 39.102 38.460 -0.037 0.000 1.136 144 Y HN 0.415 nan 8.280 nan 0.000 0.523 145 V N 10.305 129.966 119.914 -0.422 0.000 2.277 145 V HA 0.307 4.427 4.120 0.000 0.000 0.269 145 V C -2.164 173.546 176.094 -0.641 0.000 1.036 145 V CA -2.013 60.009 62.300 -0.464 0.000 0.821 145 V CB 0.647 32.298 31.823 -0.286 0.000 1.052 145 V HN 0.714 nan 8.190 nan 0.000 0.462 146 P HA 0.161 nan 4.420 nan 0.000 0.269 146 P C -2.462 174.655 177.300 -0.306 0.000 1.215 146 P CA -1.172 61.594 63.100 -0.557 0.000 0.780 146 P CB -0.140 31.325 31.700 -0.392 0.000 0.898 147 P HA -0.041 nan 4.420 nan 0.000 0.261 147 P C 0.866 178.084 177.300 -0.137 0.000 1.183 147 P CA 1.193 64.197 63.100 -0.160 0.000 0.761 147 P CB 0.042 31.664 31.700 -0.130 0.000 0.785 148 G N 2.181 110.906 108.800 -0.125 0.000 2.339 148 G HA2 -0.137 3.823 3.960 0.000 0.000 0.209 148 G HA3 -0.137 3.823 3.960 0.000 0.000 0.209 148 G C 0.347 175.183 174.900 -0.107 0.000 1.015 148 G CA 0.032 45.071 45.100 -0.101 0.000 0.635 148 G HN 0.846 nan 8.290 nan 0.000 0.499 149 A N 2.468 125.203 122.820 -0.141 0.000 2.445 149 A HA 0.606 4.926 4.320 0.000 0.000 0.242 149 A C -1.199 176.292 177.584 -0.155 0.000 1.075 149 A CA -0.079 51.867 52.037 -0.152 0.000 0.777 149 A CB -0.148 18.733 19.000 -0.199 0.000 1.013 149 A HN 0.430 nan 8.150 nan 0.000 0.493 150 P HA 0.155 nan 4.420 nan 0.000 0.267 150 P C -0.765 176.398 177.300 -0.228 0.000 1.209 150 P CA 0.492 63.504 63.100 -0.148 0.000 0.763 150 P CB 0.359 31.990 31.700 -0.115 0.000 0.816 151 I N 6.213 126.676 120.570 -0.178 0.000 2.342 151 I HA 0.194 4.364 4.170 0.000 0.000 0.291 151 I C -1.561 174.425 176.117 -0.218 0.000 1.010 151 I CA -2.494 58.682 61.300 -0.206 0.000 1.308 151 I CB 1.350 39.278 38.000 -0.120 0.000 1.400 151 I HN 0.202 nan 8.210 nan 0.000 0.488 152 P HA 0.025 nan 4.420 nan 0.000 0.268 152 P C 0.330 177.598 177.300 -0.053 0.000 1.204 152 P CA 0.018 62.881 63.100 -0.395 0.000 0.768 152 P CB 0.725 31.807 31.700 -1.030 0.000 0.842 153 T N -1.898 112.654 114.554 -0.004 0.000 3.044 153 T HA 0.197 4.547 4.350 0.000 0.000 0.260 153 T C 0.602 175.386 174.700 0.139 0.000 1.019 153 T CA 0.128 62.321 62.100 0.154 0.000 0.921 153 T CB -0.286 68.646 68.868 0.107 0.000 1.053 153 T HN 0.616 nan 8.240 nan 0.000 0.533 154 T N -0.550 113.884 114.554 -0.200 0.000 2.816 154 T HA 0.467 4.818 4.350 0.000 0.000 0.299 154 T C 0.656 174.938 174.700 -0.697 0.000 1.230 154 T CA -1.066 60.806 62.100 -0.381 0.000 1.007 154 T CB 2.020 70.849 68.868 -0.065 0.000 1.289 154 T HN 0.181 nan 8.240 nan 0.000 0.508 155 R N 0.010 120.134 120.500 -0.627 0.000 2.316 155 R HA 0.146 4.486 4.340 0.000 0.000 0.202 155 R C 0.017 176.183 176.300 -0.223 0.000 1.029 155 R CA 0.903 56.716 56.100 -0.479 0.000 1.018 155 R CB -0.243 29.887 30.300 -0.285 0.000 0.888 155 R HN 0.532 nan 8.270 nan 0.000 0.471 156 D N 0.822 121.212 120.400 -0.018 0.000 2.501 156 D HA 0.035 4.675 4.640 0.000 0.000 0.224 156 D C -0.616 175.811 176.300 0.212 0.000 1.202 156 D CA -0.190 53.864 54.000 0.089 0.000 0.829 156 D CB 0.163 40.990 40.800 0.045 0.000 1.023 156 D HN 0.232 nan 8.370 nan 0.000 0.499 157 D N 1.004 121.574 120.400 0.284 0.000 2.472 157 D HA -0.135 4.506 4.640 0.000 0.000 0.237 157 D C 1.386 177.802 176.300 0.194 0.000 1.141 157 D CA -0.046 54.055 54.000 0.168 0.000 0.875 157 D CB 0.980 41.744 40.800 -0.061 0.000 1.192 157 D HN 0.154 nan 8.370 nan 0.000 0.450 158 Y N 2.872 123.181 120.300 0.015 0.000 2.315 158 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 158 Y C 1.818 177.710 175.900 -0.013 0.000 1.154 158 Y CA 1.097 59.209 58.100 0.021 0.000 1.229 158 Y CB -0.868 37.592 38.460 -0.001 0.000 0.980 158 Y HN 0.335 nan 8.280 nan 0.000 0.540 159 A N 0.333 122.643 122.820 -0.850 0.000 2.076 159 A HA -0.166 4.154 4.320 0.000 0.000 0.220 159 A C 1.749 179.060 177.584 -0.456 0.000 1.160 159 A CA 1.351 52.873 52.037 -0.858 0.000 0.653 159 A CB -1.644 16.861 19.000 -0.824 0.000 0.801 159 A HN 0.769 nan 8.150 nan 0.000 0.455 160 W N -0.096 121.097 121.300 -0.178 0.000 2.611 160 W HA -0.051 4.609 4.660 0.000 0.000 0.251 160 W C 2.274 178.782 176.519 -0.018 0.000 1.265 160 W CA 0.774 58.069 57.345 -0.082 0.000 1.295 160 W CB -0.106 29.322 29.460 -0.053 0.000 1.129 160 W HN 0.446 nan 8.180 nan 0.000 0.630 161 Q N 0.003 119.886 119.800 0.139 0.000 2.234 161 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 161 Q C 1.482 177.549 176.000 0.112 0.000 0.980 161 Q CA 1.413 57.290 55.803 0.124 0.000 0.869 161 Q CB -0.345 28.441 28.738 0.079 0.000 0.912 161 Q HN 0.030 nan 8.270 nan 0.000 0.436 162 S N -0.871 114.856 115.700 0.046 0.000 3.631 162 S HA -0.190 4.280 4.470 0.000 0.000 0.366 162 S C 0.850 175.474 174.600 0.041 0.000 0.993 162 S CA 0.176 58.398 58.200 0.038 0.000 1.167 162 S CB -1.322 61.951 63.200 0.121 0.000 0.909 162 S HN 0.740 nan 8.310 nan 0.000 0.478 163 G N -0.280 108.529 108.800 0.014 0.000 2.470 163 G HA2 -0.023 3.937 3.960 0.000 0.000 0.220 163 G HA3 -0.023 3.937 3.960 0.000 0.000 0.220 163 G C 1.053 175.964 174.900 0.017 0.000 1.121 163 G CA 1.514 46.629 45.100 0.025 0.000 0.766 163 G HN 0.673 nan 8.290 nan 0.000 0.553 164 T N -0.955 113.598 114.554 -0.002 0.000 3.105 164 T HA 0.113 4.463 4.350 0.000 0.000 0.257 164 T C 0.815 175.511 174.700 -0.006 0.000 0.949 164 T CA -0.573 61.525 62.100 -0.004 0.000 0.959 164 T CB 0.238 69.095 68.868 -0.018 0.000 1.205 164 T HN 0.231 nan 8.240 nan 0.000 0.496 165 N N 1.556 120.237 118.700 -0.031 0.000 2.381 165 N HA 0.439 5.179 4.740 0.000 0.000 0.241 165 N C -0.321 175.198 175.510 0.015 0.000 1.279 165 N CA -0.305 52.724 53.050 -0.034 0.000 0.896 165 N CB 0.495 38.930 38.487 -0.086 0.000 1.118 165 N HN 0.341 nan 8.380 nan 0.000 0.438 166 A N 1.034 123.878 122.820 0.040 0.000 2.328 166 A HA 0.437 4.757 4.320 0.000 0.000 0.284 166 A C -0.345 177.244 177.584 0.008 0.000 1.160 166 A CA -0.209 51.845 52.037 0.028 0.000 0.818 166 A CB 0.529 19.530 19.000 0.002 0.000 1.087 166 A HN 0.493 nan 8.150 nan 0.000 0.504 167 S N 0.445 116.153 115.700 0.014 0.000 2.542 167 S HA 0.621 5.091 4.470 0.000 0.000 0.293 167 S C -0.796 173.782 174.600 -0.036 0.000 1.089 167 S CA -0.477 57.699 58.200 -0.041 0.000 0.961 167 S CB 1.803 64.961 63.200 -0.070 0.000 1.062 167 S HN 0.620 nan 8.310 nan 0.000 0.483 168 V N 3.296 123.166 119.914 -0.073 0.000 2.448 168 V HA 0.530 4.651 4.120 0.000 0.000 0.295 168 V C -1.313 174.812 176.094 0.052 0.000 1.025 168 V CA -0.557 61.799 62.300 0.094 0.000 0.859 168 V CB 0.929 32.858 31.823 0.178 0.000 0.988 168 V HN 0.787 nan 8.190 nan 0.000 0.431 169 F N 3.624 123.713 119.950 0.232 0.000 2.427 169 F HA 0.546 5.073 4.527 0.000 0.000 0.346 169 F C -0.251 175.735 175.800 0.310 0.000 1.120 169 F CA -0.332 57.795 58.000 0.212 0.000 1.033 169 F CB 1.413 40.477 39.000 0.108 0.000 1.126 169 F HN 0.588 nan 8.300 nan 0.000 0.462 170 W N 5.110 126.582 121.300 0.287 0.000 2.666 170 W HA 0.538 5.198 4.660 0.000 0.000 0.334 170 W C -1.387 175.236 176.519 0.173 0.000 1.051 170 W CA -0.867 56.627 57.345 0.248 0.000 1.224 170 W CB 1.351 31.008 29.460 0.328 0.000 1.405 170 W HN 0.453 nan 8.180 nan 0.000 0.513 171 Q N 4.961 124.298 119.800 -0.772 0.000 2.331 171 Q HA 0.143 4.483 4.340 0.000 0.000 0.267 171 Q C -0.098 175.028 176.000 -1.457 0.000 1.006 171 Q CA -0.743 54.589 55.803 -0.784 0.000 0.818 171 Q CB 0.976 29.508 28.738 -0.343 0.000 1.276 171 Q HN 0.665 nan 8.270 nan 0.000 0.450 172 H N 3.188 121.512 119.070 -1.242 0.000 3.094 172 H HA 0.022 4.578 4.556 0.000 0.000 0.320 172 H C 0.630 175.695 175.328 -0.439 0.000 1.000 172 H CA 2.063 57.548 56.048 -0.938 0.000 1.413 172 H CB 0.448 30.035 29.762 -0.292 0.000 1.405 172 H HN 0.983 nan 8.280 nan 0.000 0.586 173 G N 4.063 112.529 108.800 -0.556 0.000 2.232 173 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 173 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 173 G C 0.122 174.878 174.900 -0.241 0.000 0.996 173 G CA 0.047 44.880 45.100 -0.445 0.000 0.626 173 G HN 0.657 nan 8.290 nan 0.000 0.509 174 Q N 1.313 120.954 119.800 -0.266 0.000 2.221 174 Q HA 0.478 4.819 4.340 0.000 0.000 0.242 174 Q C -2.034 174.014 176.000 0.080 0.000 0.940 174 Q CA -1.532 54.202 55.803 -0.114 0.000 0.896 174 Q CB 1.124 29.762 28.738 -0.166 0.000 1.226 174 Q HN 0.330 nan 8.270 nan 0.000 0.463 175 P HA 0.014 nan 4.420 nan 0.000 0.270 175 P C -0.513 176.858 177.300 0.119 0.000 1.227 175 P CA 0.030 63.105 63.100 -0.042 0.000 0.788 175 P CB 0.239 31.945 31.700 0.009 0.000 0.926 176 F N 1.468 121.528 119.950 0.183 0.000 2.608 176 F HA 0.091 4.618 4.527 0.000 0.000 0.380 176 F C -0.988 174.850 175.800 0.063 0.000 1.083 176 F CA -1.198 56.824 58.000 0.036 0.000 1.266 176 F CB -1.244 37.722 39.000 -0.057 0.000 1.076 176 F HN 0.218 nan 8.300 nan 0.000 0.574 177 P HA 0.228 nan 4.420 nan 0.000 0.272 177 P C -0.812 176.582 177.300 0.156 0.000 1.223 177 P CA -0.466 62.769 63.100 0.226 0.000 0.784 177 P CB 1.287 33.124 31.700 0.229 0.000 0.923 178 R N 2.077 122.694 120.500 0.195 0.000 2.579 178 R HA 0.555 4.895 4.340 0.000 0.000 0.260 178 R C -1.606 174.806 176.300 0.187 0.000 1.103 178 R CA -0.604 55.538 56.100 0.069 0.000 0.942 178 R CB 1.035 31.351 30.300 0.026 0.000 1.251 178 R HN 0.508 nan 8.270 nan 0.000 0.450 179 F N -0.570 119.403 119.950 0.038 0.000 2.686 179 F HA 0.690 5.217 4.527 0.000 0.000 0.311 179 F C -1.389 174.426 175.800 0.024 0.000 1.128 179 F CA -0.972 57.053 58.000 0.042 0.000 0.946 179 F CB 1.690 40.720 39.000 0.050 0.000 1.336 179 F HN 0.247 nan 8.300 nan 0.000 0.457 180 S N 1.356 117.190 115.700 0.223 0.000 2.549 180 S HA 0.815 5.285 4.470 0.000 0.000 0.297 180 S C -0.976 173.762 174.600 0.229 0.000 1.115 180 S CA -0.722 57.551 58.200 0.122 0.000 1.059 180 S CB 1.545 64.813 63.200 0.114 0.000 1.046 180 S HN 0.591 nan 8.310 nan 0.000 0.506 181 L N 3.689 125.005 121.223 0.155 0.000 2.386 181 L HA 0.552 4.892 4.340 0.000 0.000 0.271 181 L C -2.301 174.662 176.870 0.155 0.000 0.993 181 L CA -2.176 52.756 54.840 0.154 0.000 0.819 181 L CB 2.529 44.655 42.059 0.111 0.000 1.294 181 L HN 0.407 nan 8.230 nan 0.000 0.414 182 P HA 0.081 nan 4.420 nan 0.000 0.279 182 P C -0.553 176.852 177.300 0.175 0.000 1.252 182 P CA -0.571 62.632 63.100 0.171 0.000 0.811 182 P CB 0.795 32.575 31.700 0.134 0.000 1.035 183 F N 2.057 122.031 119.950 0.041 0.000 2.549 183 F HA -0.074 4.453 4.527 0.000 0.000 0.400 183 F C 0.814 176.581 175.800 -0.055 0.000 1.011 183 F CA 0.378 58.334 58.000 -0.075 0.000 1.148 183 F CB -0.290 38.605 39.000 -0.176 0.000 0.993 183 F HN 0.144 nan 8.300 nan 0.000 0.540 184 L N 4.010 124.938 121.223 -0.492 0.000 2.477 184 L HA 0.058 4.398 4.340 0.000 0.000 0.220 184 L C 1.479 178.040 176.870 -0.515 0.000 1.106 184 L CA 0.143 54.770 54.840 -0.355 0.000 0.851 184 L CB -0.614 41.409 42.059 -0.059 0.000 0.994 184 L HN 0.605 nan 8.230 nan 0.000 0.462 185 S N 0.793 115.861 115.700 -1.054 0.000 2.576 185 S HA 0.088 4.558 4.470 0.000 0.000 0.272 185 S C 1.327 175.693 174.600 -0.390 0.000 1.352 185 S CA -0.455 57.364 58.200 -0.635 0.000 1.021 185 S CB 0.647 63.443 63.200 -0.674 0.000 0.887 185 S HN 0.334 nan 8.310 nan 0.000 0.542 186 I N 0.802 121.264 120.570 -0.179 0.000 3.578 186 I HA 0.393 4.563 4.170 0.000 0.000 0.295 186 I C 0.686 176.770 176.117 -0.055 0.000 1.280 186 I CA -0.256 60.985 61.300 -0.099 0.000 1.347 186 I CB -0.479 37.483 38.000 -0.063 0.000 1.051 186 I HN 0.420 nan 8.210 nan 0.000 0.460 187 A N 0.711 123.502 122.820 -0.048 0.000 2.352 187 A HA 0.619 4.939 4.320 0.000 0.000 0.299 187 A C 1.103 178.715 177.584 0.046 0.000 1.160 187 A CA -0.290 51.742 52.037 -0.009 0.000 0.933 187 A CB 1.089 20.096 19.000 0.013 0.000 1.387 187 A HN 0.095 nan 8.150 nan 0.000 0.487 188 S N -0.984 114.688 115.700 -0.046 0.000 2.461 188 S HA 0.396 4.866 4.470 0.000 0.000 0.228 188 S C 0.641 175.119 174.600 -0.204 0.000 1.005 188 S CA 0.949 59.096 58.200 -0.089 0.000 0.942 188 S CB -0.215 62.840 63.200 -0.242 0.000 0.776 188 S HN 1.270 nan 8.310 nan 0.000 0.514 189 A N -0.066 122.663 122.820 -0.152 0.000 2.609 189 A HA 0.691 5.011 4.320 0.000 0.000 0.291 189 A C -1.812 175.770 177.584 -0.002 0.000 1.096 189 A CA -0.764 51.164 52.037 -0.182 0.000 0.684 189 A CB 0.504 19.300 19.000 -0.340 0.000 1.282 189 A HN 0.140 nan 8.150 nan 0.000 0.412 190 Y N -0.111 120.326 120.300 0.228 0.000 2.309 190 Y HA 0.412 4.962 4.550 0.000 0.000 0.327 190 Y C -0.271 175.735 175.900 0.175 0.000 1.172 190 Y CA 0.360 58.560 58.100 0.167 0.000 1.280 190 Y CB 0.358 38.895 38.460 0.128 0.000 1.234 190 Y HN 0.512 nan 8.280 nan 0.000 0.512 191 Y N 3.165 123.689 120.300 0.372 0.000 2.365 191 Y HA 0.081 4.631 4.550 0.000 0.000 0.340 191 Y C 1.059 177.077 175.900 0.198 0.000 1.016 191 Y CA -0.460 57.843 58.100 0.339 0.000 1.196 191 Y CB 0.809 39.408 38.460 0.232 0.000 1.167 191 Y HN 0.585 nan 8.280 nan 0.000 0.509 192 M N 2.480 122.275 119.600 0.325 0.000 2.388 192 M HA 0.104 4.584 4.480 0.000 0.000 0.265 192 M C -0.654 175.429 176.300 -0.362 0.000 1.088 192 M CA 0.857 56.196 55.300 0.066 0.000 1.134 192 M CB -0.287 32.472 32.600 0.267 0.000 1.384 192 M HN 0.418 nan 8.290 nan 0.000 0.447 193 F N -1.430 118.640 119.950 0.200 0.000 2.588 193 F HA 0.436 4.963 4.527 0.000 0.000 0.310 193 F C -0.942 174.999 175.800 0.235 0.000 1.082 193 F CA -1.316 56.771 58.000 0.144 0.000 0.929 193 F CB 1.585 40.626 39.000 0.068 0.000 1.254 193 F HN -0.136 nan 8.300 nan 0.000 0.455 194 Y N 1.857 122.197 120.300 0.066 0.000 2.301 194 Y HA 0.283 4.833 4.550 0.000 0.000 0.325 194 Y C -0.833 174.935 175.900 -0.221 0.000 1.103 194 Y CA -1.409 56.629 58.100 -0.104 0.000 1.182 194 Y CB 1.015 39.281 38.460 -0.323 0.000 1.139 194 Y HN 0.577 nan 8.280 nan 0.000 0.443 195 D N 3.814 123.980 120.400 -0.389 0.000 2.845 195 D HA 0.451 5.091 4.640 0.000 0.000 0.235 195 D C 0.032 176.097 176.300 -0.392 0.000 1.158 195 D CA 0.644 54.482 54.000 -0.270 0.000 0.990 195 D CB -0.291 40.496 40.800 -0.022 0.000 1.094 195 D HN 0.772 nan 8.370 nan 0.000 0.486 196 G N 0.215 108.588 108.800 -0.712 0.000 2.649 196 G HA2 0.501 4.461 3.960 0.000 0.000 0.290 196 G HA3 0.501 4.461 3.960 0.000 0.000 0.290 196 G C -1.704 173.117 174.900 -0.132 0.000 1.426 196 G CA -0.668 44.164 45.100 -0.446 0.000 0.794 196 G HN 0.102 nan 8.290 nan 0.000 0.483 197 Y N -0.825 119.572 120.300 0.163 0.000 2.662 197 Y HA 0.440 4.991 4.550 0.000 0.000 0.335 197 Y C 0.412 176.399 175.900 0.145 0.000 1.066 197 Y CA -0.888 57.327 58.100 0.190 0.000 1.116 197 Y CB 1.816 40.355 38.460 0.132 0.000 1.308 197 Y HN 0.523 nan 8.280 nan 0.000 0.502 198 D N -1.109 119.444 120.400 0.255 0.000 2.427 198 D HA 0.432 5.072 4.640 0.000 0.000 0.224 198 D C 0.354 176.711 176.300 0.095 0.000 1.157 198 D CA 0.173 54.248 54.000 0.124 0.000 0.828 198 D CB 0.173 41.002 40.800 0.048 0.000 0.974 198 D HN 0.709 nan 8.370 nan 0.000 0.498 199 G N 0.267 109.141 108.800 0.125 0.000 2.340 199 G HA2 0.355 4.315 3.960 0.000 0.000 0.299 199 G HA3 0.355 4.315 3.960 0.000 0.000 0.299 199 G C -1.615 173.288 174.900 0.004 0.000 1.291 199 G CA -0.368 44.759 45.100 0.045 0.000 0.841 199 G HN 0.091 nan 8.290 nan 0.000 0.500 200 D N -0.705 119.666 120.400 -0.048 0.000 2.720 200 D HA 0.356 4.996 4.640 0.000 0.000 0.285 200 D C 0.719 176.953 176.300 -0.110 0.000 1.359 200 D CA 0.353 54.293 54.000 -0.101 0.000 0.818 200 D CB 0.385 41.150 40.800 -0.058 0.000 1.108 200 D HN 0.645 nan 8.370 nan 0.000 0.474 201 T N -3.459 111.021 114.554 -0.122 0.000 2.910 201 T HA 0.328 4.678 4.350 0.000 0.000 0.287 201 T C 1.099 175.723 174.700 -0.127 0.000 1.050 201 T CA -0.897 61.148 62.100 -0.092 0.000 1.011 201 T CB 0.695 69.484 68.868 -0.133 0.000 1.195 201 T HN 0.055 nan 8.240 nan 0.000 0.540 202 Y N 0.724 120.978 120.300 -0.077 0.000 2.483 202 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 202 Y C 1.635 177.520 175.900 -0.025 0.000 1.143 202 Y CA 1.038 59.099 58.100 -0.064 0.000 1.289 202 Y CB -0.797 37.635 38.460 -0.047 0.000 0.983 202 Y HN 0.721 nan 8.280 nan 0.000 0.556 203 K N 0.215 120.208 120.400 -0.677 0.000 2.397 203 K HA 0.334 4.654 4.320 0.000 0.000 0.202 203 K C -0.132 176.362 176.600 -0.176 0.000 1.022 203 K CA -0.050 55.970 56.287 -0.445 0.000 1.141 203 K CB 0.296 32.418 32.500 -0.630 0.000 0.857 203 K HN 0.021 nan 8.250 nan 0.000 0.514 204 S N 1.769 117.417 115.700 -0.086 0.000 2.580 204 S HA 0.223 4.693 4.470 0.000 0.000 0.274 204 S C -0.054 174.678 174.600 0.219 0.000 1.329 204 S CA -0.735 57.501 58.200 0.059 0.000 1.036 204 S CB 0.860 64.109 63.200 0.082 0.000 0.919 204 S HN 0.269 nan 8.310 nan 0.000 0.515 205 R N 0.976 121.581 120.500 0.175 0.000 2.582 205 R HA 0.288 4.628 4.340 0.000 0.000 0.271 205 R C -0.916 175.495 176.300 0.185 0.000 1.078 205 R CA -0.252 55.938 56.100 0.151 0.000 1.127 205 R CB 0.397 30.723 30.300 0.043 0.000 1.038 205 R HN 0.615 nan 8.270 nan 0.000 0.500 206 Y N 0.338 120.562 120.300 -0.126 0.000 2.485 206 Y HA 0.496 5.046 4.550 0.000 0.000 0.345 206 Y C 0.326 176.101 175.900 -0.209 0.000 0.998 206 Y CA 0.345 58.174 58.100 -0.452 0.000 1.059 206 Y CB 1.755 39.889 38.460 -0.544 0.000 1.234 206 Y HN 0.884 nan 8.280 nan 0.000 0.461 207 G N 2.014 110.401 108.800 -0.689 0.000 2.610 207 G HA2 -0.221 3.739 3.960 0.000 0.000 0.304 207 G HA3 -0.221 3.739 3.960 0.000 0.000 0.304 207 G C 0.569 175.370 174.900 -0.165 0.000 1.309 207 G CA -0.097 44.733 45.100 -0.451 0.000 0.906 207 G HN 1.335 nan 8.290 nan 0.000 0.521 208 T N -1.982 112.492 114.554 -0.133 0.000 2.996 208 T HA -0.027 4.323 4.350 0.000 0.000 0.271 208 T C 2.366 176.839 174.700 -0.378 0.000 1.126 208 T CA 2.206 64.203 62.100 -0.171 0.000 1.103 208 T CB -0.041 68.821 68.868 -0.011 0.000 0.870 208 T HN 1.666 nan 8.240 nan 0.000 0.528 209 V N 0.977 120.629 119.914 -0.437 0.000 2.594 209 V HA -0.099 4.021 4.120 0.000 0.000 0.253 209 V C 2.492 178.343 176.094 -0.404 0.000 1.069 209 V CA 1.323 63.241 62.300 -0.637 0.000 1.082 209 V CB -0.472 31.135 31.823 -0.360 0.000 0.680 209 V HN 0.508 nan 8.190 nan 0.000 0.469 210 V N 0.745 120.471 119.914 -0.313 0.000 2.548 210 V HA -0.139 3.981 4.120 0.000 0.000 0.249 210 V C 2.453 178.334 176.094 -0.355 0.000 1.055 210 V CA 2.353 64.491 62.300 -0.269 0.000 1.065 210 V CB -0.657 31.055 31.823 -0.184 0.000 0.681 210 V HN 0.836 nan 8.190 nan 0.000 0.462 211 T N -3.626 110.643 114.554 -0.475 0.000 2.990 211 T HA 0.120 4.470 4.350 0.000 0.000 0.250 211 T C 0.810 175.379 174.700 -0.218 0.000 1.041 211 T CA 0.040 61.887 62.100 -0.421 0.000 1.010 211 T CB -0.160 68.277 68.868 -0.718 0.000 1.003 211 T HN 0.361 nan 8.240 nan 0.000 0.499 212 N N 2.731 121.285 118.700 -0.243 0.000 2.714 212 N HA 0.249 4.989 4.740 0.000 0.000 0.298 212 N C -1.122 174.273 175.510 -0.192 0.000 1.298 212 N CA -0.269 52.683 53.050 -0.164 0.000 1.007 212 N CB 0.249 38.670 38.487 -0.109 0.000 1.318 212 N HN 0.364 nan 8.380 nan 0.000 0.516 213 D N 0.705 120.999 120.400 -0.177 0.000 2.317 213 D HA 0.129 4.769 4.640 0.000 0.000 0.252 213 D C 0.473 176.701 176.300 -0.120 0.000 1.174 213 D CA -0.060 53.841 54.000 -0.165 0.000 0.866 213 D CB 0.812 41.520 40.800 -0.154 0.000 1.127 213 D HN 0.022 nan 8.370 nan 0.000 0.467 214 M N 2.157 121.683 119.600 -0.124 0.000 2.346 214 M HA 0.250 4.730 4.480 0.000 0.000 0.280 214 M C 1.003 177.308 176.300 0.007 0.000 1.075 214 M CA -0.191 55.076 55.300 -0.056 0.000 0.989 214 M CB -0.243 32.295 32.600 -0.103 0.000 1.447 214 M HN 0.589 nan 8.290 nan 0.000 0.511 215 G N 0.971 109.712 108.800 -0.099 0.000 2.615 215 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 215 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 215 G C -0.612 174.195 174.900 -0.154 0.000 1.339 215 G CA -0.529 44.482 45.100 -0.147 0.000 0.884 215 G HN 0.273 nan 8.290 nan 0.000 0.559 216 T N 0.025 114.485 114.554 -0.157 0.000 2.893 216 T HA 0.590 4.940 4.350 0.000 0.000 0.291 216 T C -0.727 173.986 174.700 0.022 0.000 1.028 216 T CA -0.274 61.760 62.100 -0.110 0.000 0.995 216 T CB 1.932 70.733 68.868 -0.112 0.000 1.051 216 T HN 1.285 nan 8.240 nan 0.000 0.470 217 L N 2.485 123.775 121.223 0.112 0.000 2.276 217 L HA 0.605 4.945 4.340 0.000 0.000 0.286 217 L C -1.056 175.966 176.870 0.253 0.000 1.024 217 L CA -0.474 54.522 54.840 0.260 0.000 0.826 217 L CB -0.082 42.217 42.059 0.399 0.000 1.211 217 L HN 0.776 nan 8.230 nan 0.000 0.422 218 C N 3.331 122.762 119.300 0.219 0.000 2.303 218 C HA 0.808 5.268 4.460 0.000 0.000 0.326 218 C C 0.266 175.536 174.990 0.466 0.000 1.285 218 C CA -0.470 58.707 59.018 0.266 0.000 1.675 218 C CB 0.401 28.138 27.740 -0.006 0.000 2.289 218 C HN 0.929 nan 8.230 nan 0.000 0.512 219 S N 2.543 118.537 115.700 0.490 0.000 2.600 219 S HA 0.929 5.399 4.470 0.000 0.000 0.300 219 S C -0.566 174.137 174.600 0.172 0.000 1.087 219 S CA -0.947 57.422 58.200 0.282 0.000 0.965 219 S CB 1.791 65.124 63.200 0.221 0.000 1.089 219 S HN 0.915 nan 8.310 nan 0.000 0.496 220 R N -0.204 120.167 120.500 -0.215 0.000 2.664 220 R HA 0.515 4.855 4.340 0.000 0.000 0.266 220 R C -1.982 174.129 176.300 -0.316 0.000 1.046 220 R CA -0.824 55.081 56.100 -0.326 0.000 0.885 220 R CB 0.419 30.193 30.300 -0.876 0.000 1.254 220 R HN 0.553 nan 8.270 nan 0.000 0.465 221 I N 3.343 123.789 120.570 -0.208 0.000 2.379 221 I HA 0.070 4.240 4.170 0.000 0.000 0.290 221 I C 1.293 177.337 176.117 -0.121 0.000 1.063 221 I CA -0.567 60.667 61.300 -0.109 0.000 1.351 221 I CB 1.716 39.709 38.000 -0.012 0.000 1.410 221 I HN 0.538 nan 8.210 nan 0.000 0.505 222 V N 4.391 124.243 119.914 -0.102 0.000 2.358 222 V HA -0.157 3.963 4.120 0.000 0.000 0.246 222 V C 1.247 177.332 176.094 -0.014 0.000 1.047 222 V CA 1.296 63.553 62.300 -0.072 0.000 1.035 222 V CB -0.752 31.087 31.823 0.027 0.000 0.658 222 V HN 0.803 nan 8.190 nan 0.000 0.452 223 T N 2.223 116.781 114.554 0.006 0.000 2.933 223 T HA 0.144 4.494 4.350 0.000 0.000 0.306 223 T C 0.610 175.367 174.700 0.095 0.000 1.045 223 T CA 0.345 62.461 62.100 0.027 0.000 1.143 223 T CB 0.402 69.276 68.868 0.010 0.000 1.003 223 T HN 0.680 nan 8.240 nan 0.000 0.540 224 S N 2.203 117.923 115.700 0.033 0.000 2.608 224 S HA 0.185 4.655 4.470 0.000 0.000 0.261 224 S C 0.221 174.672 174.600 -0.248 0.000 1.314 224 S CA -1.111 57.094 58.200 0.008 0.000 0.992 224 S CB 0.356 63.542 63.200 -0.023 0.000 0.935 224 S HN 0.801 nan 8.310 nan 0.000 0.564 225 E N 0.627 120.480 120.200 -0.577 0.000 2.608 225 E HA -0.055 4.295 4.350 0.000 0.000 0.259 225 E C -0.290 175.992 176.600 -0.530 0.000 0.951 225 E CA 0.411 56.143 56.400 -1.115 0.000 0.945 225 E CB 0.210 29.457 29.700 -0.755 0.000 0.916 225 E HN 0.560 nan 8.360 nan 0.000 0.477 226 Q N 3.218 122.737 119.800 -0.467 0.000 2.297 226 Q HA 0.167 4.507 4.340 0.000 0.000 0.268 226 Q C 0.580 176.485 176.000 -0.158 0.000 1.045 226 Q CA -0.817 54.850 55.803 -0.227 0.000 0.861 226 Q CB 1.489 30.145 28.738 -0.137 0.000 1.344 226 Q HN 0.622 nan 8.270 nan 0.000 0.452 227 L N 0.971 122.108 121.223 -0.145 0.000 1.989 227 L HA -0.133 4.207 4.340 0.000 0.000 0.211 227 L C 0.393 177.321 176.870 0.096 0.000 1.071 227 L CA 1.997 56.793 54.840 -0.074 0.000 0.749 227 L CB -0.351 41.607 42.059 -0.169 0.000 0.890 227 L HN 0.553 nan 8.230 nan 0.000 0.431 228 H N 0.358 119.426 119.070 -0.004 0.000 2.620 228 H HA 0.227 4.783 4.556 0.000 0.000 0.313 228 H C -0.156 175.199 175.328 0.045 0.000 1.075 228 H CA -0.862 55.209 56.048 0.038 0.000 1.397 228 H CB 0.545 30.359 29.762 0.087 0.000 1.446 228 H HN 0.170 nan 8.280 nan 0.000 0.493 229 K N 2.613 123.116 120.400 0.171 0.000 2.270 229 K HA 0.245 4.565 4.320 0.000 0.000 0.276 229 K C -0.188 176.483 176.600 0.119 0.000 1.023 229 K CA -0.417 55.951 56.287 0.136 0.000 0.955 229 K CB 1.065 33.627 32.500 0.105 0.000 0.975 229 K HN 0.350 nan 8.250 nan 0.000 0.471 230 V N -1.088 118.900 119.914 0.124 0.000 3.126 230 V HA 0.562 4.682 4.120 0.000 0.000 0.314 230 V C -1.042 175.098 176.094 0.076 0.000 1.138 230 V CA -1.038 61.318 62.300 0.095 0.000 1.034 230 V CB 1.906 33.790 31.823 0.101 0.000 1.075 230 V HN 0.750 nan 8.190 nan 0.000 0.442 231 K N 1.692 122.125 120.400 0.055 0.000 2.559 231 K HA 0.680 5.000 4.320 0.000 0.000 0.249 231 K C -1.755 174.870 176.600 0.042 0.000 0.958 231 K CA -0.523 55.787 56.287 0.038 0.000 0.901 231 K CB 1.861 34.374 32.500 0.021 0.000 1.124 231 K HN 0.725 nan 8.250 nan 0.000 0.437 232 V N 4.733 124.674 119.914 0.046 0.000 2.364 232 V HA 0.287 4.407 4.120 0.000 0.000 0.272 232 V C -0.312 175.801 176.094 0.033 0.000 1.036 232 V CA -0.815 61.522 62.300 0.062 0.000 0.880 232 V CB 1.379 33.258 31.823 0.094 0.000 0.991 232 V HN 0.453 nan 8.190 nan 0.000 0.460 233 V N 4.276 124.201 119.914 0.018 0.000 2.357 233 V HA 0.401 4.521 4.120 0.000 0.000 0.284 233 V C 0.267 176.340 176.094 -0.035 0.000 1.018 233 V CA -0.283 62.000 62.300 -0.029 0.000 0.841 233 V CB 1.834 33.626 31.823 -0.052 0.000 0.991 233 V HN 0.913 nan 8.190 nan 0.000 0.437 234 T N 6.048 120.574 114.554 -0.047 0.000 2.756 234 T HA 0.450 4.800 4.350 0.000 0.000 0.290 234 T C 0.020 174.618 174.700 -0.169 0.000 0.985 234 T CA -0.514 61.545 62.100 -0.068 0.000 0.955 234 T CB 0.503 69.397 68.868 0.044 0.000 0.930 234 T HN 0.510 nan 8.240 nan 0.000 0.451 235 R N 2.807 123.209 120.500 -0.163 0.000 2.254 235 R HA 0.447 4.787 4.340 0.000 0.000 0.318 235 R C -0.261 175.874 176.300 -0.274 0.000 1.031 235 R CA -0.810 55.136 56.100 -0.255 0.000 0.905 235 R CB 0.821 31.034 30.300 -0.144 0.000 1.050 235 R HN 0.445 nan 8.270 nan 0.000 0.456 236 I N 4.171 124.488 120.570 -0.423 0.000 2.331 236 I HA 0.245 4.415 4.170 0.000 0.000 0.292 236 I C -0.338 175.466 176.117 -0.521 0.000 0.998 236 I CA -0.780 60.335 61.300 -0.309 0.000 1.267 236 I CB 0.537 38.435 38.000 -0.169 0.000 1.386 236 I HN 0.477 nan 8.210 nan 0.000 0.476 237 Y N 4.453 124.673 120.300 -0.132 0.000 2.429 237 Y HA 0.449 5.000 4.550 0.000 0.000 0.342 237 Y C 0.334 176.201 175.900 -0.055 0.000 1.004 237 Y CA -0.492 57.549 58.100 -0.099 0.000 1.075 237 Y CB 1.388 39.758 38.460 -0.151 0.000 1.214 237 Y HN 0.481 nan 8.280 nan 0.000 0.455 238 H N 3.621 122.694 119.070 0.004 0.000 2.572 238 H HA 0.520 5.076 4.556 0.000 0.000 0.359 238 H C -1.613 173.714 175.328 -0.001 0.000 1.134 238 H CA -0.919 55.117 56.048 -0.019 0.000 1.187 238 H CB 2.063 31.810 29.762 -0.024 0.000 1.597 238 H HN 0.777 nan 8.280 nan 0.000 0.524 239 K N 3.278 123.324 120.400 -0.589 0.000 2.482 239 K HA 0.593 4.913 4.320 0.000 0.000 0.251 239 K C -1.436 174.867 176.600 -0.494 0.000 0.936 239 K CA -0.738 55.340 56.287 -0.348 0.000 0.791 239 K CB 1.749 34.119 32.500 -0.217 0.000 1.213 239 K HN 0.642 nan 8.250 nan 0.000 0.428 240 A N 3.967 126.641 122.820 -0.244 0.000 2.363 240 A HA 0.447 4.767 4.320 0.000 0.000 0.270 240 A C -0.860 176.626 177.584 -0.162 0.000 1.121 240 A CA -0.263 51.647 52.037 -0.211 0.000 0.800 240 A CB 0.414 19.173 19.000 -0.401 0.000 1.052 240 A HN 0.730 nan 8.150 nan 0.000 0.493 241 K N 0.785 121.106 120.400 -0.132 0.000 2.422 241 K HA 0.495 4.816 4.320 0.000 0.000 0.251 241 K C -1.121 175.266 176.600 -0.355 0.000 0.933 241 K CA -0.909 55.143 56.287 -0.393 0.000 0.798 241 K CB 1.531 33.585 32.500 -0.743 0.000 1.238 241 K HN 0.919 nan 8.250 nan 0.000 0.428 242 H N -0.917 118.198 119.070 0.075 0.000 2.750 242 H HA -0.135 4.421 4.556 0.000 0.000 0.327 242 H C -0.855 174.524 175.328 0.086 0.000 1.199 242 H CA 0.158 56.243 56.048 0.063 0.000 1.149 242 H CB -1.690 28.115 29.762 0.071 0.000 1.543 242 H HN 0.494 nan 8.280 nan 0.000 0.427 243 T N 1.416 116.043 114.554 0.122 0.000 2.909 243 T HA 0.528 4.878 4.350 0.000 0.000 0.286 243 T C 0.572 175.243 174.700 -0.048 0.000 1.002 243 T CA -0.701 61.461 62.100 0.104 0.000 1.074 243 T CB 2.081 70.979 68.868 0.049 0.000 0.984 243 T HN 0.269 nan 8.240 nan 0.000 0.495 244 K N 0.719 121.051 120.400 -0.113 0.000 2.464 244 K HA 0.729 5.049 4.320 0.000 0.000 0.253 244 K C -1.245 175.005 176.600 -0.584 0.000 0.933 244 K CA -0.821 55.188 56.287 -0.463 0.000 0.801 244 K CB 2.469 34.610 32.500 -0.598 0.000 1.271 244 K HN 0.704 nan 8.250 nan 0.000 0.430 245 A N 2.465 124.784 122.820 -0.836 0.000 2.498 245 A HA 0.789 5.110 4.320 0.000 0.000 0.298 245 A C -1.812 175.486 177.584 -0.478 0.000 1.075 245 A CA -0.715 50.986 52.037 -0.560 0.000 0.714 245 A CB 1.313 19.677 19.000 -1.059 0.000 1.299 245 A HN 0.641 nan 8.150 nan 0.000 0.407 246 W N -0.417 120.986 121.300 0.172 0.000 2.936 246 W HA 0.439 5.099 4.660 0.000 0.000 0.338 246 W C -0.586 176.130 176.519 0.328 0.000 1.121 246 W CA -0.594 56.904 57.345 0.254 0.000 1.209 246 W CB 1.575 31.214 29.460 0.299 0.000 1.420 246 W HN 1.059 nan 8.180 nan 0.000 0.516 247 C N 2.780 122.372 119.300 0.487 0.000 2.594 247 C HA -0.165 4.295 4.460 0.000 0.000 0.258 247 C C -1.438 173.705 174.990 0.255 0.000 1.074 247 C CA -1.165 58.043 59.018 0.316 0.000 2.731 247 C CB -2.768 25.132 27.740 0.267 0.000 1.633 247 C HN 0.149 nan 8.230 nan 0.000 0.391 248 P HA 0.348 nan 4.420 nan 0.000 0.269 248 P C 0.013 177.282 177.300 -0.052 0.000 1.215 248 P CA 0.641 63.762 63.100 0.035 0.000 0.780 248 P CB 0.652 32.353 31.700 0.003 0.000 0.898 249 R N 0.582 120.994 120.500 -0.147 0.000 2.831 249 R HA 0.688 5.028 4.340 0.000 0.000 0.266 249 R C -2.941 173.271 176.300 -0.146 0.000 1.051 249 R CA -2.441 53.574 56.100 -0.143 0.000 0.943 249 R CB -0.769 29.410 30.300 -0.203 0.000 1.228 249 R HN 0.145 nan 8.270 nan 0.000 0.467 250 P HA 0.174 nan 4.420 nan 0.000 0.265 250 P C -2.363 174.888 177.300 -0.081 0.000 1.193 250 P CA -0.689 62.350 63.100 -0.101 0.000 0.765 250 P CB -0.060 31.584 31.700 -0.093 0.000 0.823 251 P HA 0.192 nan 4.420 nan 0.000 0.272 251 P C -0.339 176.944 177.300 -0.029 0.000 1.223 251 P CA -0.421 62.661 63.100 -0.029 0.000 0.784 251 P CB 0.465 32.145 31.700 -0.034 0.000 0.923 252 R N 2.190 122.688 120.500 -0.003 0.000 2.480 252 R HA 0.189 4.529 4.340 0.000 0.000 0.303 252 R C 0.729 176.942 176.300 -0.145 0.000 0.985 252 R CA 0.677 56.722 56.100 -0.090 0.000 1.051 252 R CB -0.643 29.528 30.300 -0.215 0.000 0.935 252 R HN 0.558 nan 8.270 nan 0.000 0.410 253 A N 4.241 126.964 122.820 -0.161 0.000 2.220 253 A HA 0.221 4.541 4.320 0.000 0.000 0.211 253 A C 0.083 177.556 177.584 -0.185 0.000 1.176 253 A CA 0.566 52.510 52.037 -0.155 0.000 0.834 253 A CB 0.109 19.024 19.000 -0.142 0.000 0.868 253 A HN 0.552 nan 8.150 nan 0.000 0.488 254 V N -3.702 116.068 119.914 -0.239 0.000 3.102 254 V HA 0.467 4.587 4.120 0.000 0.000 0.312 254 V C -0.591 175.354 176.094 -0.249 0.000 1.135 254 V CA -1.274 60.895 62.300 -0.218 0.000 1.022 254 V CB 1.037 32.710 31.823 -0.249 0.000 1.056 254 V HN 0.305 nan 8.190 nan 0.000 0.436 255 Q N 0.595 120.298 119.800 -0.160 0.000 2.432 255 Q HA 0.256 4.596 4.340 0.000 0.000 0.264 255 Q C -1.270 174.655 176.000 -0.125 0.000 1.035 255 Q CA 0.211 55.927 55.803 -0.146 0.000 0.908 255 Q CB 0.512 29.221 28.738 -0.049 0.000 1.280 255 Q HN 0.734 nan 8.270 nan 0.000 0.455 256 Y N -0.090 120.216 120.300 0.011 0.000 2.301 256 Y HA -0.024 4.526 4.550 0.000 0.000 0.328 256 Y C 1.308 177.185 175.900 -0.038 0.000 1.242 256 Y CA 0.316 58.424 58.100 0.013 0.000 1.323 256 Y CB 1.168 39.626 38.460 -0.004 0.000 1.266 256 Y HN 0.734 nan 8.280 nan 0.000 0.527 257 S N -0.773 114.994 115.700 0.111 0.000 2.741 257 S HA 0.268 4.738 4.470 0.000 0.000 0.245 257 S C -0.036 174.239 174.600 -0.542 0.000 1.083 257 S CA -0.015 58.077 58.200 -0.180 0.000 0.873 257 S CB 0.285 63.418 63.200 -0.111 0.000 0.814 257 S HN 0.661 nan 8.310 nan 0.000 0.476 258 H N 1.449 120.579 119.070 0.100 0.000 2.977 258 H HA 0.481 5.037 4.556 0.000 0.000 0.350 258 H C -0.675 174.646 175.328 -0.011 0.000 1.238 258 H CA -0.078 55.996 56.048 0.045 0.000 1.124 258 H CB 1.330 31.122 29.762 0.050 0.000 1.866 258 H HN 0.390 nan 8.280 nan 0.000 0.550 259 T N -0.960 113.642 114.554 0.079 0.000 2.913 259 T HA 0.088 4.438 4.350 0.000 0.000 0.297 259 T C 0.378 175.033 174.700 -0.074 0.000 1.029 259 T CA -0.217 61.803 62.100 -0.133 0.000 1.104 259 T CB 0.322 69.066 68.868 -0.207 0.000 0.964 259 T HN 0.765 nan 8.240 nan 0.000 0.532 260 H N -2.083 116.939 119.070 -0.081 0.000 3.010 260 H HA -0.148 4.408 4.556 0.000 0.000 0.272 260 H C 0.355 175.647 175.328 -0.060 0.000 1.151 260 H CA 1.517 57.505 56.048 -0.100 0.000 1.159 260 H CB -1.893 27.808 29.762 -0.101 0.000 1.295 260 H HN 0.956 nan 8.280 nan 0.000 0.344 261 T N -0.687 113.913 114.554 0.076 0.000 2.923 261 T HA 0.361 4.711 4.350 0.000 0.000 0.311 261 T C 1.124 175.933 174.700 0.183 0.000 1.183 261 T CA 0.085 62.257 62.100 0.120 0.000 1.020 261 T CB 1.493 70.450 68.868 0.148 0.000 1.165 261 T HN 0.241 nan 8.240 nan 0.000 0.482 262 T N 0.799 115.491 114.554 0.230 0.000 3.107 262 T HA 0.212 4.562 4.350 0.000 0.000 0.249 262 T C 0.680 175.575 174.700 0.325 0.000 1.096 262 T CA -0.362 61.929 62.100 0.319 0.000 1.012 262 T CB -0.456 68.626 68.868 0.357 0.000 0.977 262 T HN 0.508 nan 8.240 nan 0.000 0.527 263 N N 3.041 121.886 118.700 0.242 0.000 2.329 263 N HA 0.234 4.974 4.740 0.000 0.000 0.237 263 N C -0.511 175.131 175.510 0.221 0.000 1.258 263 N CA 0.279 53.419 53.050 0.150 0.000 0.866 263 N CB 0.036 38.607 38.487 0.141 0.000 1.102 263 N HN 0.716 nan 8.380 nan 0.000 0.440 264 Y N -2.531 117.832 120.300 0.105 0.000 2.670 264 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 264 Y C -0.985 174.946 175.900 0.051 0.000 1.185 264 Y CA -1.336 56.802 58.100 0.064 0.000 1.053 264 Y CB 1.154 39.634 38.460 0.034 0.000 1.298 264 Y HN 0.324 nan 8.280 nan 0.000 0.459 265 K N 2.429 122.978 120.400 0.248 0.000 2.203 265 K HA 0.771 5.091 4.320 0.000 0.000 0.251 265 K C -1.591 175.141 176.600 0.220 0.000 0.944 265 K CA -0.817 55.559 56.287 0.149 0.000 0.829 265 K CB 2.664 35.214 32.500 0.082 0.000 1.125 265 K HN 0.748 nan 8.250 nan 0.000 0.430 266 L N 1.798 123.112 121.223 0.153 0.000 2.386 266 L HA 0.276 4.616 4.340 0.000 0.000 0.271 266 L C 0.149 177.056 176.870 0.061 0.000 0.993 266 L CA -0.641 54.276 54.840 0.129 0.000 0.819 266 L CB 2.385 44.544 42.059 0.167 0.000 1.294 266 L HN 0.976 nan 8.230 nan 0.000 0.414 267 S N 0.113 115.831 115.700 0.030 0.000 2.694 267 S HA 0.244 4.714 4.470 0.000 0.000 0.278 267 S C 1.134 175.741 174.600 0.012 0.000 1.152 267 S CA -0.010 58.196 58.200 0.010 0.000 1.010 267 S CB 1.415 64.604 63.200 -0.019 0.000 1.104 267 S HN 0.678 nan 8.310 nan 0.000 0.547 268 S N -0.552 115.153 115.700 0.008 0.000 2.428 268 S HA 0.023 4.493 4.470 0.000 0.000 0.230 268 S C 0.341 174.954 174.600 0.023 0.000 1.014 268 S CA 0.439 58.650 58.200 0.017 0.000 0.957 268 S CB -0.656 62.553 63.200 0.016 0.000 0.784 268 S HN 0.782 nan 8.310 nan 0.000 0.499 269 E N 1.802 122.003 120.200 0.001 0.000 2.376 269 E HA 0.270 4.620 4.350 0.000 0.000 0.236 269 E C 0.908 177.471 176.600 -0.062 0.000 0.962 269 E CA -0.285 56.123 56.400 0.013 0.000 0.768 269 E CB 1.487 31.187 29.700 -0.001 0.000 1.236 269 E HN 0.308 nan 8.360 nan 0.000 0.431 270 V N 0.785 120.706 119.914 0.011 0.000 2.546 270 V HA -0.320 3.800 4.120 0.000 0.000 0.254 270 V C 2.084 178.161 176.094 -0.028 0.000 1.076 270 V CA 2.043 64.340 62.300 -0.006 0.000 1.087 270 V CB -0.876 30.965 31.823 0.030 0.000 0.674 270 V HN 0.789 nan 8.190 nan 0.000 0.470 271 H N 0.414 119.477 119.070 -0.010 0.000 2.545 271 H HA -0.026 4.530 4.556 0.000 0.000 0.282 271 H C 1.499 176.816 175.328 -0.018 0.000 1.020 271 H CA 1.441 57.479 56.048 -0.017 0.000 1.243 271 H CB -0.566 29.188 29.762 -0.014 0.000 1.377 271 H HN 0.502 nan 8.280 nan 0.000 0.581 272 N N 0.954 119.341 118.700 -0.522 0.000 2.424 272 N HA -0.061 4.679 4.740 0.000 0.000 0.178 272 N C 0.654 176.067 175.510 -0.162 0.000 1.060 272 N CA 0.461 53.297 53.050 -0.356 0.000 0.901 272 N CB 0.184 38.456 38.487 -0.359 0.000 0.979 272 N HN 0.487 nan 8.380 nan 0.000 0.451 273 D N 0.543 120.868 120.400 -0.125 0.000 2.348 273 D HA 0.011 4.651 4.640 0.000 0.000 0.211 273 D C 0.907 177.156 176.300 -0.085 0.000 0.998 273 D CA 0.285 54.235 54.000 -0.083 0.000 0.873 273 D CB 0.891 41.656 40.800 -0.058 0.000 0.925 273 D HN 0.101 nan 8.370 nan 0.000 0.524 274 V N -2.719 117.151 119.914 -0.073 0.000 3.046 274 V HA 0.733 4.854 4.120 0.000 0.000 0.316 274 V C 0.995 177.064 176.094 -0.042 0.000 1.104 274 V CA -0.861 61.399 62.300 -0.067 0.000 1.006 274 V CB 1.645 33.432 31.823 -0.060 0.000 1.058 274 V HN -0.150 nan 8.190 nan 0.000 0.440 275 A N 1.643 124.437 122.820 -0.043 0.000 2.206 275 A HA 0.330 4.651 4.320 0.000 0.000 0.211 275 A C 0.926 178.503 177.584 -0.011 0.000 1.158 275 A CA 0.304 52.324 52.037 -0.027 0.000 0.761 275 A CB -0.814 18.166 19.000 -0.033 0.000 0.801 275 A HN 0.769 nan 8.150 nan 0.000 0.473 276 I N 1.051 121.617 120.570 -0.007 0.000 2.683 276 I HA 0.015 4.185 4.170 0.000 0.000 0.286 276 I C 0.363 176.497 176.117 0.028 0.000 1.175 276 I CA 0.263 61.566 61.300 0.004 0.000 1.429 276 I CB 0.398 38.400 38.000 0.003 0.000 1.371 276 I HN 0.230 nan 8.210 nan 0.000 0.569 277 R N 6.640 127.150 120.500 0.017 0.000 2.255 277 R HA 0.400 4.740 4.340 0.000 0.000 0.326 277 R C -2.300 173.999 176.300 -0.002 0.000 0.986 277 R CA -1.763 54.351 56.100 0.022 0.000 0.847 277 R CB 0.569 30.875 30.300 0.011 0.000 1.111 277 R HN 0.354 nan 8.270 nan 0.000 0.452 278 P HA -0.037 nan 4.420 nan 0.000 0.262 278 P C -0.564 176.704 177.300 -0.055 0.000 1.182 278 P CA 0.289 63.343 63.100 -0.077 0.000 0.761 278 P CB 0.569 32.158 31.700 -0.186 0.000 0.795 279 R N 1.696 122.167 120.500 -0.047 0.000 2.457 279 R HA 0.254 4.594 4.340 0.000 0.000 0.284 279 R C 1.251 177.527 176.300 -0.040 0.000 1.024 279 R CA -0.492 55.587 56.100 -0.036 0.000 1.025 279 R CB 0.527 30.810 30.300 -0.028 0.000 1.063 279 R HN 0.403 nan 8.270 nan 0.000 0.493 280 T N 1.472 116.007 114.554 -0.033 0.000 2.708 280 T HA -0.138 4.212 4.350 0.000 0.000 0.266 280 T C 0.396 175.079 174.700 -0.028 0.000 1.037 280 T CA 1.677 63.758 62.100 -0.031 0.000 1.146 280 T CB -0.202 68.652 68.868 -0.024 0.000 0.865 280 T HN 0.804 nan 8.240 nan 0.000 0.435 281 N N -1.441 117.244 118.700 -0.024 0.000 3.261 281 N HA 0.248 4.988 4.740 0.000 0.000 0.248 281 N C 0.044 175.543 175.510 -0.018 0.000 1.498 281 N CA -0.766 52.271 53.050 -0.021 0.000 0.884 281 N CB 0.120 38.597 38.487 -0.018 0.000 1.428 281 N HN -0.099 nan 8.380 nan 0.000 0.517 282 L N -0.808 120.406 121.223 -0.016 0.000 2.265 282 L HA -0.055 4.285 4.340 0.000 0.000 0.215 282 L C 1.274 178.136 176.870 -0.013 0.000 1.117 282 L CA 1.860 56.691 54.840 -0.014 0.000 0.782 282 L CB -0.558 41.493 42.059 -0.013 0.000 0.914 282 L HN 0.922 nan 8.230 nan 0.000 0.441 283 T N -6.223 108.324 114.554 -0.012 0.000 3.134 283 T HA 0.099 4.449 4.350 0.000 0.000 0.260 283 T C 0.598 175.291 174.700 -0.011 0.000 1.027 283 T CA -0.257 61.837 62.100 -0.011 0.000 0.913 283 T CB -0.006 68.856 68.868 -0.010 0.000 1.046 283 T HN -0.069 nan 8.240 nan 0.000 0.553 284 T N 3.855 118.402 114.554 -0.013 0.000 2.781 284 T HA 0.540 4.890 4.350 0.000 0.000 0.305 284 T C 0.768 175.460 174.700 -0.013 0.000 1.001 284 T CA -0.631 61.461 62.100 -0.013 0.000 0.950 284 T CB 0.930 69.790 68.868 -0.014 0.000 0.955 284 T HN 0.432 nan 8.240 nan 0.000 0.471 285 V N 0.000 119.907 119.914 -0.011 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556