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 1jbv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYTETVAYI HSFPXXXXXG DHRRILTLLH ALGNPQQQGR YIHVTGTNGK DATA SEQUENCE GSAANAIAHV LEASGLTVGL YTSPFIMRFN ERIMIDHEPI PDAALVNAVA DATA SEQUENCE FVRAALERLQ QQQADFNVTE FEFITALAYW YFRQRQVDVA VIEVGIGGDT DATA SEQUENCE DSTNVITPVV SVLTEVALDH QKLLGHTITA IAKHXAGIIK RGIPVVTGNL DATA SEQUENCE VPDAAAVVAA KVATTGSQWL RFDRDFSVPK AKLHGWGQRF TYEDQDGRIS DATA SEQUENCE DLEVPLVGDY QQRNMAIAIQ TAKVYAKQTE WPLTPQNIRQ GLAASHWPAR DATA SEQUENCE LEKISDTPLI VIDGAHNPDG INGLITALKQ LFSQPITVIA GXXXXXXXXA DATA SEQUENCE MADRLTAAFS TVYLVPVPGT PRALPEAXXX XXXXXRLKDS WQEALAASLN DATA SEQUENCE DVPDQPIVIT GSLYLASAVR QTLLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 N N 0.093 118.793 118.700 0.001 0.000 2.476 2 N HA 0.298 5.034 4.740 -0.006 0.000 0.287 2 N C 0.364 175.913 175.510 0.064 0.000 1.262 2 N CA -0.537 52.540 53.050 0.046 0.000 0.980 2 N CB 0.195 38.714 38.487 0.053 0.000 1.163 2 N HN 0.757 nan 8.380 nan 0.000 0.592 3 Y N -0.290 120.013 120.300 0.004 0.000 2.128 3 Y HA -0.195 4.350 4.550 -0.008 0.000 0.284 3 Y C 1.925 177.827 175.900 0.004 0.000 1.154 3 Y CA 2.426 60.531 58.100 0.008 0.000 1.149 3 Y CB -0.801 37.666 38.460 0.012 0.000 0.976 3 Y HN 0.580 nan 8.280 nan 0.000 0.505 4 T N 0.456 114.963 114.554 -0.078 0.000 2.788 4 T HA -0.164 4.182 4.350 -0.006 0.000 0.268 4 T C 1.548 176.153 174.700 -0.158 0.000 1.044 4 T CA 1.773 63.774 62.100 -0.165 0.000 1.139 4 T CB -0.210 68.663 68.868 0.008 0.000 0.867 4 T HN 0.508 nan 8.240 nan 0.000 0.454 5 E N 0.530 120.676 120.200 -0.089 0.000 2.107 5 E HA -0.063 4.283 4.350 -0.006 0.000 0.191 5 E C 2.393 178.953 176.600 -0.066 0.000 0.982 5 E CA 1.077 57.440 56.400 -0.061 0.000 0.809 5 E CB -0.202 29.473 29.700 -0.042 0.000 0.756 5 E HN 0.335 nan 8.360 nan 0.000 0.459 6 T N 0.931 115.418 114.554 -0.112 0.000 2.708 6 T HA -0.126 4.221 4.350 -0.006 0.000 0.266 6 T C 2.101 176.724 174.700 -0.128 0.000 1.037 6 T CA 1.027 63.076 62.100 -0.084 0.000 1.146 6 T CB -0.146 68.671 68.868 -0.085 0.000 0.865 6 T HN -0.022 nan 8.240 nan 0.000 0.435 7 V N 1.585 121.301 119.914 -0.329 0.000 2.343 7 V HA -0.145 3.971 4.120 -0.006 0.000 0.247 7 V C 2.835 178.854 176.094 -0.124 0.000 1.051 7 V CA 1.632 63.701 62.300 -0.385 0.000 1.036 7 V CB -1.135 30.396 31.823 -0.488 0.000 0.654 7 V HN 0.518 nan 8.190 nan 0.000 0.451 8 A N -0.837 121.942 122.820 -0.069 0.000 1.902 8 A HA -0.268 4.049 4.320 -0.006 0.000 0.217 8 A C 2.155 179.742 177.584 0.004 0.000 1.181 8 A CA 2.055 54.095 52.037 0.004 0.000 0.623 8 A CB -0.763 18.228 19.000 -0.015 0.000 0.818 8 A HN 0.629 nan 8.150 nan 0.000 0.443 9 Y N 0.642 120.861 120.300 -0.137 0.000 2.097 9 Y HA -0.233 4.312 4.550 -0.008 0.000 0.282 9 Y C 2.026 177.838 175.900 -0.147 0.000 1.152 9 Y CA 1.832 59.833 58.100 -0.165 0.000 1.136 9 Y CB -0.431 37.936 38.460 -0.155 0.000 0.975 9 Y HN 0.270 nan 8.280 nan 0.000 0.498 10 I N -0.339 120.093 120.570 -0.230 0.000 2.151 10 I HA -0.398 3.769 4.170 -0.006 0.000 0.243 10 I C 1.727 177.666 176.117 -0.297 0.000 1.080 10 I CA 2.066 63.135 61.300 -0.385 0.000 1.339 10 I CB -0.562 37.121 38.000 -0.528 0.000 1.039 10 I HN 0.317 nan 8.210 nan 0.000 0.409 11 H N -0.548 118.455 119.070 -0.112 0.000 2.556 11 H HA -0.005 4.549 4.556 -0.004 0.000 0.268 11 H C 2.137 177.433 175.328 -0.053 0.000 0.996 11 H CA 0.809 56.834 56.048 -0.038 0.000 1.157 11 H CB 0.058 29.803 29.762 -0.029 0.000 1.355 11 H HN 0.329 nan 8.280 nan 0.000 0.597 12 S N -0.425 115.229 115.700 -0.077 0.000 2.524 12 S HA 0.017 4.484 4.470 -0.006 0.000 0.216 12 S C 0.440 174.888 174.600 -0.253 0.000 0.987 12 S CA -0.419 57.674 58.200 -0.178 0.000 0.909 12 S CB -0.262 62.763 63.200 -0.291 0.000 0.781 12 S HN 0.050 nan 8.310 nan 0.000 0.521 13 F N 3.908 123.683 119.950 -0.292 0.000 2.496 13 F HA 0.403 4.931 4.527 0.000 0.000 0.344 13 F C -1.170 174.554 175.800 -0.126 0.000 1.155 13 F CA -1.596 56.256 58.000 -0.247 0.000 1.302 13 F CB 0.149 38.983 39.000 -0.277 0.000 1.159 13 F HN 0.124 nan 8.300 nan 0.000 0.595 21 D N 0.037 120.386 120.400 -0.085 0.000 2.274 21 D HA 0.136 4.773 4.640 -0.006 0.000 0.256 21 D C 0.558 176.742 176.300 -0.193 0.000 1.274 21 D CA -0.085 53.831 54.000 -0.141 0.000 0.998 21 D CB -0.082 40.710 40.800 -0.013 0.000 1.139 21 D HN 0.170 nan 8.370 nan 0.000 0.540 22 H N -1.765 117.338 119.070 0.054 0.000 2.519 22 H HA 0.186 4.743 4.556 0.002 0.000 0.289 22 H C 1.309 176.677 175.328 0.067 0.000 1.040 22 H CA -0.158 55.926 56.048 0.059 0.000 1.165 22 H CB 0.441 30.235 29.762 0.052 0.000 1.462 22 H HN 0.235 nan 8.280 nan 0.000 0.555 23 R N 1.506 122.095 120.500 0.148 0.000 2.091 23 R HA -0.070 4.267 4.340 -0.006 0.000 0.238 23 R C 2.219 178.635 176.300 0.193 0.000 1.136 23 R CA 1.175 57.360 56.100 0.141 0.000 0.959 23 R CB -0.057 30.309 30.300 0.109 0.000 0.856 23 R HN 0.274 nan 8.270 nan 0.000 0.437 24 R N -0.442 120.170 120.500 0.186 0.000 2.070 24 R HA -0.101 4.236 4.340 -0.006 0.000 0.232 24 R C 2.421 178.893 176.300 0.287 0.000 1.138 24 R CA 1.830 58.076 56.100 0.244 0.000 0.936 24 R CB -0.648 29.670 30.300 0.030 0.000 0.839 24 R HN 0.276 nan 8.270 nan 0.000 0.429 25 I N 1.145 121.825 120.570 0.184 0.000 2.286 25 I HA -0.257 3.910 4.170 -0.006 0.000 0.248 25 I C 1.976 178.183 176.117 0.151 0.000 1.115 25 I CA 1.238 62.631 61.300 0.155 0.000 1.392 25 I CB 0.051 38.121 38.000 0.116 0.000 1.065 25 I HN 0.190 nan 8.210 nan 0.000 0.418 26 L N 0.027 121.338 121.223 0.146 0.000 2.131 26 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 26 L C 2.454 179.396 176.870 0.119 0.000 1.092 26 L CA 1.609 56.512 54.840 0.106 0.000 0.759 26 L CB -0.901 41.211 42.059 0.088 0.000 0.903 26 L HN 0.249 nan 8.230 nan 0.000 0.435 27 T N -0.006 114.634 114.554 0.142 0.000 2.777 27 T HA -0.168 4.179 4.350 -0.006 0.000 0.266 27 T C 1.932 176.665 174.700 0.055 0.000 1.040 27 T CA 0.982 63.115 62.100 0.055 0.000 1.141 27 T CB -0.100 68.749 68.868 -0.032 0.000 0.868 27 T HN 0.218 nan 8.240 nan 0.000 0.444 28 L N 0.449 121.766 121.223 0.157 0.000 2.056 28 L HA -0.003 4.333 4.340 -0.006 0.000 0.207 28 L C 2.307 179.210 176.870 0.055 0.000 1.078 28 L CA 1.320 56.230 54.840 0.115 0.000 0.749 28 L CB -0.308 41.852 42.059 0.167 0.000 0.901 28 L HN 0.308 nan 8.230 nan 0.000 0.433 29 L N -1.068 120.199 121.223 0.074 0.000 2.083 29 L HA -0.283 4.054 4.340 -0.006 0.000 0.209 29 L C 2.682 179.587 176.870 0.058 0.000 1.083 29 L CA 1.131 56.006 54.840 0.059 0.000 0.752 29 L CB -0.845 41.242 42.059 0.046 0.000 0.899 29 L HN 0.421 nan 8.230 nan 0.000 0.433 30 H N 0.479 119.549 119.070 0.000 0.000 2.353 30 H HA -0.154 4.400 4.556 -0.004 0.000 0.300 30 H C 2.047 177.371 175.328 -0.006 0.000 1.090 30 H CA 1.589 57.633 56.048 -0.007 0.000 1.327 30 H CB 0.361 30.109 29.762 -0.025 0.000 1.383 30 H HN 0.333 nan 8.280 nan 0.000 0.508 31 A N 0.918 123.725 122.820 -0.022 0.000 2.067 31 A HA -0.005 4.311 4.320 -0.006 0.000 0.219 31 A C 2.443 179.985 177.584 -0.071 0.000 1.158 31 A CA 0.658 52.651 52.037 -0.073 0.000 0.661 31 A CB -0.477 18.489 19.000 -0.056 0.000 0.801 31 A HN 0.432 nan 8.150 nan 0.000 0.452 32 L N -1.123 120.090 121.223 -0.017 0.000 2.611 32 L HA 0.243 4.579 4.340 -0.006 0.000 0.229 32 L C 1.438 178.417 176.870 0.182 0.000 1.137 32 L CA 0.460 55.363 54.840 0.105 0.000 0.901 32 L CB -0.097 42.017 42.059 0.093 0.000 1.098 32 L HN 0.533 nan 8.230 nan 0.000 0.456 33 G N 0.149 108.960 108.800 0.018 0.000 2.137 33 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.237 33 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.237 33 G C 0.244 175.147 174.900 0.004 0.000 1.002 33 G CA -0.057 45.043 45.100 -0.000 0.000 0.702 33 G HN 0.433 nan 8.290 nan 0.000 0.515 34 N N -1.385 117.314 118.700 -0.002 0.000 2.686 34 N HA -0.159 4.578 4.740 -0.006 0.000 0.261 34 N C -0.512 175.001 175.510 0.005 0.000 1.001 34 N CA 1.210 54.260 53.050 0.001 0.000 0.764 34 N CB -0.355 38.127 38.487 -0.009 0.000 0.898 34 N HN 0.509 nan 8.380 nan 0.000 0.544 35 P HA -0.213 nan 4.420 nan 0.000 0.220 35 P C 1.492 178.796 177.300 0.008 0.000 1.148 35 P CA 1.257 64.390 63.100 0.055 0.000 0.803 35 P CB 0.225 32.009 31.700 0.140 0.000 0.782 36 Q N 0.681 120.390 119.800 -0.153 0.000 2.364 36 Q HA -0.166 4.171 4.340 -0.006 0.000 0.209 36 Q C 1.618 177.459 176.000 -0.265 0.000 0.977 36 Q CA 1.448 56.967 55.803 -0.473 0.000 0.885 36 Q CB -0.954 27.289 28.738 -0.825 0.000 0.941 36 Q HN 0.402 nan 8.270 nan 0.000 0.464 37 Q N 0.263 119.997 119.800 -0.111 0.000 2.424 37 Q HA 0.080 4.416 4.340 -0.006 0.000 0.204 37 Q C 0.196 176.209 176.000 0.022 0.000 0.933 37 Q CA 0.248 56.020 55.803 -0.052 0.000 0.929 37 Q CB 0.428 29.141 28.738 -0.041 0.000 1.037 37 Q HN 0.523 nan 8.270 nan 0.000 0.511 38 Q N -0.547 119.282 119.800 0.048 0.000 2.215 38 Q HA 0.518 4.855 4.340 -0.006 0.000 0.256 38 Q C 0.250 176.267 176.000 0.028 0.000 0.972 38 Q CA -0.145 55.674 55.803 0.027 0.000 0.889 38 Q CB 1.708 30.439 28.738 -0.012 0.000 1.281 38 Q HN 0.211 nan 8.270 nan 0.000 0.456 39 G N 0.986 109.746 108.800 -0.067 0.000 2.645 39 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.239 39 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.239 39 G C -0.887 173.857 174.900 -0.259 0.000 1.331 39 G CA -0.592 44.389 45.100 -0.199 0.000 0.890 39 G HN 0.557 nan 8.290 nan 0.000 0.572 40 R N -1.115 119.104 120.500 -0.468 0.000 2.807 40 R HA 0.721 5.058 4.340 -0.006 0.000 0.276 40 R C -1.262 174.633 176.300 -0.676 0.000 0.979 40 R CA -0.723 55.177 56.100 -0.332 0.000 0.928 40 R CB 1.765 32.031 30.300 -0.057 0.000 1.191 40 R HN 0.561 nan 8.270 nan 0.000 0.471 41 Y N 0.282 120.600 120.300 0.030 0.000 2.588 41 Y HA 0.546 5.059 4.550 -0.061 0.000 0.343 41 Y C -0.364 175.566 175.900 0.050 0.000 1.065 41 Y CA -0.921 57.178 58.100 -0.002 0.000 1.038 41 Y CB 1.819 40.267 38.460 -0.022 0.000 1.297 41 Y HN 0.264 nan 8.280 nan 0.000 0.467 42 I N 1.429 122.106 120.570 0.178 0.000 2.447 42 I HA 0.267 4.434 4.170 -0.006 0.000 0.287 42 I C -1.021 175.237 176.117 0.234 0.000 1.023 42 I CA -0.459 60.942 61.300 0.168 0.000 1.083 42 I CB 1.732 39.760 38.000 0.048 0.000 1.245 42 I HN 0.660 nan 8.210 nan 0.000 0.434 43 H N 5.787 124.945 119.070 0.147 0.000 2.504 43 H HA 0.602 5.166 4.556 0.014 0.000 0.322 43 H C -1.280 174.119 175.328 0.119 0.000 1.055 43 H CA -0.741 55.391 56.048 0.140 0.000 1.231 43 H CB 1.497 31.332 29.762 0.121 0.000 1.417 43 H HN 0.269 nan 8.280 nan 0.000 0.472 44 V N 4.789 124.852 119.914 0.248 0.000 2.487 44 V HA 0.290 4.406 4.120 -0.006 0.000 0.298 44 V C 0.188 176.313 176.094 0.051 0.000 1.028 44 V CA -0.524 61.849 62.300 0.122 0.000 0.860 44 V CB 1.660 33.562 31.823 0.132 0.000 0.991 44 V HN 0.821 nan 8.190 nan 0.000 0.427 45 T N 2.308 116.869 114.554 0.012 0.000 2.804 45 T HA 0.932 5.278 4.350 -0.006 0.000 0.290 45 T C -0.439 174.277 174.700 0.027 0.000 1.099 45 T CA 0.131 62.229 62.100 -0.003 0.000 1.011 45 T CB 1.979 70.812 68.868 -0.058 0.000 1.291 45 T HN 1.618 nan 8.240 nan 0.000 0.523 46 G N 0.342 109.157 108.800 0.026 0.000 2.318 46 G HA2 0.238 4.194 3.960 -0.006 0.000 0.302 46 G HA3 0.238 4.194 3.960 -0.006 0.000 0.302 46 G C 0.405 175.333 174.900 0.047 0.000 1.633 46 G CA 0.255 45.380 45.100 0.041 0.000 0.965 46 G HN 0.698 nan 8.290 nan 0.000 0.698 47 T N 0.823 115.409 114.554 0.054 0.000 2.746 47 T HA 0.028 4.375 4.350 -0.006 0.000 0.267 47 T C 0.922 175.655 174.700 0.054 0.000 1.039 47 T CA 1.474 63.619 62.100 0.075 0.000 1.142 47 T CB -0.185 68.718 68.868 0.059 0.000 0.866 47 T HN 0.492 nan 8.240 nan 0.000 0.444 48 N N -0.858 117.856 118.700 0.023 0.000 2.242 48 N HA 0.467 5.204 4.740 -0.006 0.000 0.292 48 N C 0.543 176.059 175.510 0.010 0.000 1.125 48 N CA 0.308 53.355 53.050 -0.004 0.000 0.783 48 N CB 2.136 40.583 38.487 -0.066 0.000 1.558 48 N HN 0.311 nan 8.380 nan 0.000 0.472 49 G N 0.931 109.747 108.800 0.027 0.000 2.176 49 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.232 49 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.232 49 G C 1.018 175.972 174.900 0.089 0.000 0.986 49 G CA 0.798 45.937 45.100 0.064 0.000 0.643 49 G HN 0.667 nan 8.290 nan 0.000 0.522 50 K N 0.216 120.663 120.400 0.078 0.000 2.057 50 K HA 0.179 4.495 4.320 -0.006 0.000 0.206 50 K C 2.489 179.155 176.600 0.111 0.000 1.050 50 K CA 1.560 57.899 56.287 0.088 0.000 0.935 50 K CB -0.693 31.847 32.500 0.067 0.000 0.715 50 K HN 0.540 nan 8.250 nan 0.000 0.439 51 G N 1.073 109.939 108.800 0.111 0.000 2.418 51 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.217 51 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.217 51 G C 1.472 176.511 174.900 0.232 0.000 1.158 51 G CA 0.860 46.040 45.100 0.133 0.000 0.771 51 G HN 0.353 nan 8.290 nan 0.000 0.545 52 S N 1.054 116.922 115.700 0.280 0.000 2.348 52 S HA -0.025 4.442 4.470 -0.006 0.000 0.221 52 S C 2.828 177.678 174.600 0.416 0.000 1.033 52 S CA 1.300 59.765 58.200 0.442 0.000 1.010 52 S CB -0.479 62.856 63.200 0.226 0.000 0.891 52 S HN 0.581 nan 8.310 nan 0.000 0.442 53 A N 1.699 124.659 122.820 0.233 0.000 1.877 53 A HA 0.073 4.389 4.320 -0.006 0.000 0.216 53 A C 2.386 180.087 177.584 0.195 0.000 1.186 53 A CA 1.847 53.998 52.037 0.190 0.000 0.620 53 A CB -1.262 17.816 19.000 0.129 0.000 0.822 53 A HN 0.521 nan 8.150 nan 0.000 0.443 54 A N 0.241 123.159 122.820 0.163 0.000 1.883 54 A HA -0.271 4.045 4.320 -0.006 0.000 0.217 54 A C 1.989 179.632 177.584 0.097 0.000 1.186 54 A CA 2.350 54.454 52.037 0.111 0.000 0.624 54 A CB -0.854 18.201 19.000 0.092 0.000 0.822 54 A HN 0.628 nan 8.150 nan 0.000 0.444 55 N N 0.085 118.874 118.700 0.147 0.000 2.104 55 N HA -0.096 4.640 4.740 -0.006 0.000 0.190 55 N C 1.715 177.319 175.510 0.157 0.000 1.024 55 N CA 2.086 55.187 53.050 0.084 0.000 0.853 55 N CB -0.379 38.094 38.487 -0.024 0.000 1.008 55 N HN 0.375 nan 8.380 nan 0.000 0.424 56 A N 0.323 123.369 122.820 0.378 0.000 1.898 56 A HA -0.011 4.305 4.320 -0.006 0.000 0.216 56 A C 2.340 180.063 177.584 0.232 0.000 1.181 56 A CA 1.005 53.303 52.037 0.436 0.000 0.620 56 A CB -0.710 18.598 19.000 0.513 0.000 0.819 56 A HN 0.381 nan 8.150 nan 0.000 0.442 57 I N -0.111 120.550 120.570 0.150 0.000 2.163 57 I HA -0.320 3.847 4.170 -0.006 0.000 0.243 57 I C 2.991 179.117 176.117 0.015 0.000 1.085 57 I CA 1.133 62.471 61.300 0.064 0.000 1.347 57 I CB -0.351 37.666 38.000 0.028 0.000 1.044 57 I HN 0.368 nan 8.210 nan 0.000 0.408 58 A N 0.135 122.950 122.820 -0.009 0.000 1.883 58 A HA -0.257 4.059 4.320 -0.006 0.000 0.217 58 A C 2.244 179.822 177.584 -0.009 0.000 1.186 58 A CA 1.661 53.654 52.037 -0.074 0.000 0.624 58 A CB -0.978 17.929 19.000 -0.155 0.000 0.822 58 A HN 0.416 nan 8.150 nan 0.000 0.444 59 H N -0.654 118.483 119.070 0.112 0.000 2.352 59 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 59 H C 2.353 177.693 175.328 0.020 0.000 1.097 59 H CA 1.805 57.863 56.048 0.016 0.000 1.311 59 H CB -0.519 29.194 29.762 -0.082 0.000 1.377 59 H HN 0.281 nan 8.280 nan 0.000 0.504 60 V N 1.219 121.228 119.914 0.158 0.000 2.295 60 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 60 V C 2.849 178.995 176.094 0.086 0.000 1.049 60 V CA 1.388 63.751 62.300 0.104 0.000 1.024 60 V CB -0.602 31.270 31.823 0.082 0.000 0.648 60 V HN 0.256 nan 8.190 nan 0.000 0.447 61 L N -0.494 120.754 121.223 0.043 0.000 2.141 61 L HA -0.171 4.166 4.340 -0.006 0.000 0.209 61 L C 2.525 179.414 176.870 0.032 0.000 1.094 61 L CA 1.484 56.335 54.840 0.019 0.000 0.763 61 L CB -0.594 41.380 42.059 -0.141 0.000 0.908 61 L HN 0.401 nan 8.230 nan 0.000 0.437 62 E N 0.290 120.501 120.200 0.019 0.000 2.106 62 E HA -0.189 4.157 4.350 -0.006 0.000 0.192 62 E C 2.291 178.938 176.600 0.078 0.000 0.984 62 E CA 1.115 57.534 56.400 0.031 0.000 0.806 62 E CB -0.139 29.586 29.700 0.042 0.000 0.750 62 E HN 0.480 nan 8.360 nan 0.000 0.458 63 A N 1.185 124.060 122.820 0.092 0.000 2.015 63 A HA -0.148 4.168 4.320 -0.006 0.000 0.219 63 A C 2.206 179.858 177.584 0.113 0.000 1.163 63 A CA 1.541 53.631 52.037 0.089 0.000 0.646 63 A CB -0.446 18.598 19.000 0.073 0.000 0.806 63 A HN 0.298 nan 8.150 nan 0.000 0.448 64 S N -1.926 113.876 115.700 0.171 0.000 2.561 64 S HA 0.353 4.819 4.470 -0.006 0.000 0.225 64 S C 1.329 176.157 174.600 0.381 0.000 0.977 64 S CA 1.130 59.486 58.200 0.260 0.000 0.926 64 S CB -0.226 63.232 63.200 0.430 0.000 0.769 64 S HN 1.866 nan 8.310 nan 0.000 0.533 65 G N 0.279 109.256 108.800 0.296 0.000 2.154 65 G HA2 -0.146 3.811 3.960 -0.006 0.000 0.186 65 G HA3 -0.146 3.811 3.960 -0.006 0.000 0.186 65 G C -0.199 174.832 174.900 0.218 0.000 1.000 65 G CA -0.065 45.215 45.100 0.300 0.000 0.664 65 G HN 0.489 nan 8.290 nan 0.000 0.513 66 L N 1.009 122.268 121.223 0.060 0.000 2.360 66 L HA 0.616 4.953 4.340 -0.006 0.000 0.271 66 L C 0.549 177.329 176.870 -0.150 0.000 1.057 66 L CA -0.700 54.020 54.840 -0.201 0.000 0.803 66 L CB 1.602 43.419 42.059 -0.403 0.000 1.207 66 L HN 0.058 nan 8.230 nan 0.000 0.445 67 T N 2.001 116.442 114.554 -0.189 0.000 2.743 67 T HA 0.396 4.742 4.350 -0.006 0.000 0.293 67 T C -0.236 174.323 174.700 -0.235 0.000 0.945 67 T CA -0.302 61.699 62.100 -0.165 0.000 1.030 67 T CB 0.901 69.680 68.868 -0.149 0.000 0.912 67 T HN 0.197 nan 8.240 nan 0.000 0.483 68 V N 3.383 123.160 119.914 -0.229 0.000 2.409 68 V HA 0.651 4.768 4.120 -0.006 0.000 0.291 68 V C 0.808 176.685 176.094 -0.362 0.000 1.020 68 V CA -0.996 61.118 62.300 -0.309 0.000 0.848 68 V CB 1.708 33.368 31.823 -0.271 0.000 0.990 68 V HN 0.965 nan 8.190 nan 0.000 0.430 69 G N 3.608 112.069 108.800 -0.564 0.000 2.395 69 G HA2 0.587 4.544 3.960 -0.006 0.000 0.283 69 G HA3 0.587 4.544 3.960 -0.006 0.000 0.283 69 G C -1.223 173.263 174.900 -0.690 0.000 1.178 69 G CA -0.287 44.267 45.100 -0.910 0.000 0.837 69 G HN 0.600 nan 8.290 nan 0.000 0.518 70 L N 1.904 122.915 121.223 -0.354 0.000 2.439 70 L HA 0.585 4.921 4.340 -0.006 0.000 0.270 70 L C -1.898 175.106 176.870 0.223 0.000 0.972 70 L CA -1.184 53.579 54.840 -0.128 0.000 0.836 70 L CB 1.879 43.779 42.059 -0.265 0.000 1.255 70 L HN 0.512 nan 8.230 nan 0.000 0.404 71 Y N 4.517 124.889 120.300 0.120 0.000 2.345 71 Y HA 0.741 5.299 4.550 0.013 0.000 0.331 71 Y C -0.437 175.526 175.900 0.105 0.000 0.959 71 Y CA -0.364 57.846 58.100 0.183 0.000 1.204 71 Y CB 1.226 39.831 38.460 0.243 0.000 1.135 71 Y HN 0.782 nan 8.280 nan 0.000 0.477 72 T N 1.047 115.506 114.554 -0.159 0.000 2.901 72 T HA 0.779 5.126 4.350 -0.006 0.000 0.293 72 T C -0.909 173.648 174.700 -0.239 0.000 1.084 72 T CA -1.076 60.919 62.100 -0.175 0.000 1.008 72 T CB 1.827 70.664 68.868 -0.053 0.000 1.170 72 T HN 0.493 nan 8.240 nan 0.000 0.509 73 S N 1.334 116.935 115.700 -0.165 0.000 2.533 73 S HA 0.740 5.206 4.470 -0.006 0.000 0.271 73 S C -2.814 171.724 174.600 -0.103 0.000 1.143 73 S CA -0.998 57.114 58.200 -0.146 0.000 0.891 73 S CB 1.457 64.534 63.200 -0.205 0.000 1.105 73 S HN 0.855 nan 8.310 nan 0.000 0.468 74 P HA 0.515 nan 4.420 nan 0.000 0.301 74 P C -0.652 176.600 177.300 -0.081 0.000 1.309 74 P CA -0.649 62.368 63.100 -0.138 0.000 0.782 74 P CB 0.311 31.875 31.700 -0.227 0.000 1.282 75 F N -1.035 118.888 119.950 -0.045 0.000 2.370 75 F HA 0.387 4.910 4.527 -0.008 0.000 0.319 75 F C 0.883 176.659 175.800 -0.039 0.000 1.129 75 F CA -0.656 57.314 58.000 -0.050 0.000 1.109 75 F CB -0.315 38.656 39.000 -0.048 0.000 1.262 75 F HN -0.030 nan 8.300 nan 0.000 0.534 76 I N 0.991 121.751 120.570 0.317 0.000 3.132 76 I HA 0.006 4.172 4.170 -0.006 0.000 0.255 76 I C 1.814 178.097 176.117 0.276 0.000 1.118 76 I CA 0.639 62.037 61.300 0.162 0.000 1.463 76 I CB -0.638 37.411 38.000 0.081 0.000 1.356 76 I HN 0.618 nan 8.210 nan 0.000 0.463 77 M N 1.258 121.002 119.600 0.241 0.000 2.276 77 M HA 0.091 4.568 4.480 -0.006 0.000 0.262 77 M C 0.758 177.109 176.300 0.085 0.000 1.098 77 M CA 1.083 56.468 55.300 0.142 0.000 1.167 77 M CB -0.357 32.280 32.600 0.062 0.000 1.337 77 M HN 0.244 nan 8.290 nan 0.000 0.446 78 R N -2.174 118.266 120.500 -0.100 0.000 2.710 78 R HA 0.261 4.598 4.340 -0.006 0.000 0.270 78 R C 0.361 176.162 176.300 -0.831 0.000 1.021 78 R CA -0.628 55.177 56.100 -0.492 0.000 0.889 78 R CB 0.698 30.909 30.300 -0.149 0.000 1.243 78 R HN -0.057 nan 8.270 nan 0.000 0.464 79 F N 2.513 121.730 119.950 -1.222 0.000 2.085 79 F HA -0.327 4.196 4.527 -0.007 0.000 0.299 79 F C 1.257 176.973 175.800 -0.140 0.000 1.096 79 F CA 2.680 60.289 58.000 -0.651 0.000 1.227 79 F CB -0.307 38.566 39.000 -0.211 0.000 0.983 79 F HN 0.691 nan 8.300 nan 0.000 0.482 80 N N 0.683 119.379 118.700 -0.007 0.000 2.184 80 N HA -0.239 4.498 4.740 -0.006 0.000 0.190 80 N C 1.466 176.913 175.510 -0.104 0.000 1.011 80 N CA 1.824 54.871 53.050 -0.005 0.000 0.867 80 N CB -0.589 37.943 38.487 0.074 0.000 0.993 80 N HN 0.556 nan 8.380 nan 0.000 0.433 81 E N 0.304 120.442 120.200 -0.102 0.000 2.267 81 E HA -0.127 4.220 4.350 -0.006 0.000 0.197 81 E C 1.630 178.201 176.600 -0.048 0.000 0.998 81 E CA 0.551 56.929 56.400 -0.037 0.000 0.830 81 E CB -0.103 29.613 29.700 0.026 0.000 0.751 81 E HN 0.444 nan 8.360 nan 0.000 0.491 82 R N 0.357 120.768 120.500 -0.148 0.000 2.189 82 R HA 0.014 4.351 4.340 -0.006 0.000 0.223 82 R C 0.670 176.998 176.300 0.048 0.000 1.092 82 R CA 0.688 56.711 56.100 -0.128 0.000 0.989 82 R CB 0.028 30.143 30.300 -0.307 0.000 0.876 82 R HN 0.147 nan 8.270 nan 0.000 0.457 83 I N 1.329 121.921 120.570 0.036 0.000 2.437 83 I HA 0.269 4.435 4.170 -0.006 0.000 0.279 83 I C -0.478 175.751 176.117 0.188 0.000 1.028 83 I CA -0.213 61.185 61.300 0.164 0.000 1.142 83 I CB 1.428 39.410 38.000 -0.030 0.000 1.266 83 I HN -0.110 nan 8.210 nan 0.000 0.461 84 M N 6.121 125.874 119.600 0.255 0.000 2.664 84 M HA 0.631 5.107 4.480 -0.006 0.000 0.314 84 M C -0.824 175.583 176.300 0.178 0.000 1.200 84 M CA -0.683 54.704 55.300 0.145 0.000 0.916 84 M CB 3.204 35.771 32.600 -0.054 0.000 1.717 84 M HN 0.354 nan 8.290 nan 0.000 0.470 85 I N 1.728 122.356 120.570 0.097 0.000 2.468 85 I HA 0.201 4.368 4.170 -0.006 0.000 0.285 85 I C -0.981 175.119 176.117 -0.029 0.000 1.039 85 I CA -0.387 60.924 61.300 0.018 0.000 1.074 85 I CB 1.828 39.861 38.000 0.056 0.000 1.228 85 I HN 0.728 nan 8.210 nan 0.000 0.436 86 D N 5.122 125.471 120.400 -0.085 0.000 2.699 86 D HA -0.238 4.398 4.640 -0.006 0.000 0.239 86 D C 0.421 176.764 176.300 0.071 0.000 1.136 86 D CA 1.144 55.138 54.000 -0.011 0.000 0.668 86 D CB -1.172 39.631 40.800 0.005 0.000 1.060 86 D HN 0.811 nan 8.370 nan 0.000 0.429 87 H N -2.311 116.705 119.070 -0.089 0.000 3.010 87 H HA -0.195 4.360 4.556 -0.001 0.000 0.272 87 H C 0.009 175.330 175.328 -0.012 0.000 1.151 87 H CA 1.563 57.567 56.048 -0.073 0.000 1.159 87 H CB -0.417 29.286 29.762 -0.098 0.000 1.295 87 H HN 0.208 nan 8.280 nan 0.000 0.344 88 E N 0.914 121.151 120.200 0.061 0.000 2.109 88 E HA 0.262 4.609 4.350 -0.006 0.000 0.278 88 E C -2.319 174.320 176.600 0.066 0.000 0.954 88 E CA -2.091 54.347 56.400 0.064 0.000 0.779 88 E CB 1.103 30.840 29.700 0.061 0.000 1.093 88 E HN 0.162 nan 8.360 nan 0.000 0.401 89 P HA 0.076 nan 4.420 nan 0.000 0.269 89 P C 0.336 177.674 177.300 0.063 0.000 1.215 89 P CA -0.156 62.972 63.100 0.045 0.000 0.780 89 P CB 0.580 32.291 31.700 0.018 0.000 0.898 90 I N 3.880 124.482 120.570 0.052 0.000 2.752 90 I HA 0.025 4.192 4.170 -0.006 0.000 0.289 90 I C -2.128 173.998 176.117 0.015 0.000 1.197 90 I CA -1.631 59.676 61.300 0.012 0.000 1.432 90 I CB 0.456 38.310 38.000 -0.242 0.000 1.359 90 I HN 0.265 nan 8.210 nan 0.000 0.571 91 P HA 0.063 nan 4.420 nan 0.000 0.269 91 P C -0.154 177.144 177.300 -0.004 0.000 1.215 91 P CA -0.106 62.999 63.100 0.009 0.000 0.780 91 P CB 0.550 32.269 31.700 0.032 0.000 0.898 92 D N 1.813 122.161 120.400 -0.085 0.000 2.116 92 D HA -0.211 4.426 4.640 -0.006 0.000 0.193 92 D C 1.923 178.255 176.300 0.054 0.000 0.998 92 D CA 2.202 56.119 54.000 -0.138 0.000 0.836 92 D CB -0.757 39.756 40.800 -0.478 0.000 0.951 92 D HN 0.373 nan 8.370 nan 0.000 0.449 93 A N 0.537 123.371 122.820 0.023 0.000 1.969 93 A HA 0.028 4.345 4.320 -0.006 0.000 0.218 93 A C 2.257 179.890 177.584 0.083 0.000 1.169 93 A CA 2.025 54.100 52.037 0.062 0.000 0.635 93 A CB -0.618 18.406 19.000 0.041 0.000 0.810 93 A HN 0.240 nan 8.150 nan 0.000 0.445 94 A N -0.575 122.288 122.820 0.072 0.000 1.930 94 A HA 0.028 4.344 4.320 -0.006 0.000 0.217 94 A C 2.081 179.692 177.584 0.046 0.000 1.175 94 A CA 1.589 53.676 52.037 0.082 0.000 0.627 94 A CB -0.521 18.535 19.000 0.093 0.000 0.815 94 A HN 0.577 nan 8.150 nan 0.000 0.443 95 L N -0.048 121.204 121.223 0.048 0.000 2.017 95 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 95 L C 2.416 179.358 176.870 0.119 0.000 1.073 95 L CA 1.806 56.694 54.840 0.079 0.000 0.745 95 L CB -0.575 41.607 42.059 0.204 0.000 0.894 95 L HN 0.159 nan 8.230 nan 0.000 0.432 96 V N 0.175 120.176 119.914 0.145 0.000 2.287 96 V HA -0.344 3.773 4.120 -0.006 0.000 0.248 96 V C 2.385 178.538 176.094 0.098 0.000 1.053 96 V CA 2.152 64.521 62.300 0.114 0.000 1.027 96 V CB -0.911 30.982 31.823 0.117 0.000 0.646 96 V HN 0.505 nan 8.190 nan 0.000 0.447 97 N N 0.090 118.858 118.700 0.114 0.000 2.120 97 N HA -0.105 4.632 4.740 -0.006 0.000 0.188 97 N C 1.791 177.400 175.510 0.165 0.000 1.024 97 N CA 1.598 54.731 53.050 0.138 0.000 0.852 97 N CB -0.510 38.070 38.487 0.155 0.000 1.003 97 N HN 0.485 nan 8.380 nan 0.000 0.424 98 A N 0.047 122.970 122.820 0.172 0.000 1.898 98 A HA -0.062 4.254 4.320 -0.006 0.000 0.216 98 A C 2.377 179.986 177.584 0.042 0.000 1.181 98 A CA 1.237 53.365 52.037 0.152 0.000 0.620 98 A CB -0.825 18.290 19.000 0.192 0.000 0.819 98 A HN 0.107 nan 8.150 nan 0.000 0.442 99 V N -0.029 119.953 119.914 0.114 0.000 2.343 99 V HA -0.264 3.853 4.120 -0.006 0.000 0.247 99 V C 3.055 179.238 176.094 0.147 0.000 1.051 99 V CA 1.940 64.370 62.300 0.217 0.000 1.036 99 V CB -1.217 30.748 31.823 0.237 0.000 0.654 99 V HN 0.620 nan 8.190 nan 0.000 0.451 100 A N -0.637 122.223 122.820 0.067 0.000 1.902 100 A HA -0.250 4.066 4.320 -0.006 0.000 0.217 100 A C 2.118 179.705 177.584 0.004 0.000 1.181 100 A CA 2.074 54.119 52.037 0.014 0.000 0.623 100 A CB -0.732 18.285 19.000 0.030 0.000 0.818 100 A HN 0.505 nan 8.150 nan 0.000 0.443 101 F N 0.567 120.424 119.950 -0.154 0.000 2.102 101 F HA -0.155 4.371 4.527 -0.003 0.000 0.298 101 F C 2.298 177.894 175.800 -0.341 0.000 1.105 101 F CA 2.027 59.856 58.000 -0.285 0.000 1.239 101 F CB -0.138 38.544 39.000 -0.529 0.000 0.991 101 F HN 0.037 nan 8.300 nan 0.000 0.474 102 V N 0.740 120.519 119.914 -0.225 0.000 2.427 102 V HA -0.257 3.859 4.120 -0.006 0.000 0.248 102 V C 2.497 178.584 176.094 -0.012 0.000 1.051 102 V CA 2.060 64.189 62.300 -0.285 0.000 1.048 102 V CB -0.834 30.660 31.823 -0.549 0.000 0.666 102 V HN 0.305 nan 8.190 nan 0.000 0.456 103 R N 0.670 121.288 120.500 0.197 0.000 2.091 103 R HA -0.182 4.154 4.340 -0.006 0.000 0.238 103 R C 2.300 178.644 176.300 0.073 0.000 1.136 103 R CA 1.785 58.057 56.100 0.287 0.000 0.959 103 R CB -0.474 29.886 30.300 0.100 0.000 0.856 103 R HN 0.459 nan 8.270 nan 0.000 0.437 104 A N 0.748 123.517 122.820 -0.085 0.000 1.908 104 A HA -0.123 4.194 4.320 -0.006 0.000 0.218 104 A C 2.373 179.858 177.584 -0.165 0.000 1.181 104 A CA 1.784 53.732 52.037 -0.149 0.000 0.627 104 A CB -0.786 18.064 19.000 -0.250 0.000 0.818 104 A HN 0.575 nan 8.150 nan 0.000 0.445 105 A N -0.522 122.149 122.820 -0.248 0.000 1.898 105 A HA -0.001 4.316 4.320 -0.006 0.000 0.216 105 A C 2.199 179.752 177.584 -0.050 0.000 1.181 105 A CA 1.354 53.268 52.037 -0.205 0.000 0.620 105 A CB -0.574 18.259 19.000 -0.278 0.000 0.819 105 A HN 0.505 nan 8.150 nan 0.000 0.442 106 L N -0.486 120.772 121.223 0.060 0.000 1.989 106 L HA -0.239 4.097 4.340 -0.006 0.000 0.211 106 L C 2.572 179.545 176.870 0.172 0.000 1.071 106 L CA 2.282 57.252 54.840 0.216 0.000 0.749 106 L CB -0.479 41.818 42.059 0.396 0.000 0.890 106 L HN 0.522 nan 8.230 nan 0.000 0.431 107 E N -0.728 119.543 120.200 0.118 0.000 2.110 107 E HA -0.276 4.070 4.350 -0.006 0.000 0.193 107 E C 2.253 178.872 176.600 0.033 0.000 0.988 107 E CA 1.040 57.486 56.400 0.076 0.000 0.804 107 E CB -0.038 29.686 29.700 0.041 0.000 0.745 107 E HN 0.340 nan 8.360 nan 0.000 0.458 108 R N 0.539 121.034 120.500 -0.007 0.000 2.081 108 R HA -0.113 4.223 4.340 -0.006 0.000 0.235 108 R C 2.338 178.618 176.300 -0.032 0.000 1.131 108 R CA 0.936 57.016 56.100 -0.033 0.000 0.960 108 R CB -0.144 30.115 30.300 -0.069 0.000 0.856 108 R HN 0.180 nan 8.270 nan 0.000 0.436 109 L N 0.406 121.604 121.223 -0.042 0.000 2.046 109 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 109 L C 2.320 179.169 176.870 -0.035 0.000 1.077 109 L CA 1.458 56.229 54.840 -0.114 0.000 0.747 109 L CB -0.298 41.608 42.059 -0.256 0.000 0.896 109 L HN 0.322 nan 8.230 nan 0.000 0.432 110 Q N -0.787 119.064 119.800 0.084 0.000 2.437 110 Q HA -0.186 4.151 4.340 -0.006 0.000 0.210 110 Q C 2.064 178.102 176.000 0.064 0.000 0.972 110 Q CA 0.748 56.630 55.803 0.131 0.000 0.903 110 Q CB 0.100 28.932 28.738 0.157 0.000 0.967 110 Q HN 0.585 nan 8.270 nan 0.000 0.486 111 Q N -0.091 119.725 119.800 0.026 0.000 2.123 111 Q HA -0.110 4.227 4.340 -0.006 0.000 0.196 111 Q C 1.863 177.866 176.000 0.004 0.000 0.958 111 Q CA 0.816 56.626 55.803 0.011 0.000 0.841 111 Q CB 0.180 28.917 28.738 -0.002 0.000 0.915 111 Q HN 0.452 nan 8.270 nan 0.000 0.455 112 Q N 0.112 119.905 119.800 -0.012 0.000 2.083 112 Q HA -0.126 4.210 4.340 -0.006 0.000 0.198 112 Q C 0.535 176.530 176.000 -0.008 0.000 0.969 112 Q CA 0.826 56.616 55.803 -0.022 0.000 0.838 112 Q CB 0.314 29.022 28.738 -0.051 0.000 0.900 112 Q HN -0.013 nan 8.270 nan 0.000 0.436 113 Q N -0.829 118.974 119.800 0.006 0.000 2.558 113 Q HA 0.368 4.705 4.340 -0.006 0.000 0.252 113 Q C -0.082 175.979 176.000 0.101 0.000 1.015 113 Q CA 0.114 55.946 55.803 0.050 0.000 0.720 113 Q CB 0.926 29.698 28.738 0.056 0.000 1.215 113 Q HN 0.245 nan 8.270 nan 0.000 0.500 114 A N 3.445 126.307 122.820 0.069 0.000 1.900 114 A HA -0.255 4.062 4.320 -0.006 0.000 0.225 114 A C 0.900 178.536 177.584 0.087 0.000 1.414 114 A CA 2.391 54.468 52.037 0.066 0.000 0.702 114 A CB -0.428 18.598 19.000 0.042 0.000 0.845 114 A HN 0.756 nan 8.150 nan 0.000 0.478 115 D N -1.644 118.810 120.400 0.090 0.000 2.561 115 D HA 0.270 4.907 4.640 -0.006 0.000 0.232 115 D C -0.245 176.117 176.300 0.104 0.000 1.198 115 D CA -0.281 53.765 54.000 0.076 0.000 0.826 115 D CB -0.432 40.392 40.800 0.041 0.000 0.992 115 D HN 0.345 nan 8.370 nan 0.000 0.490 116 F N 1.782 121.750 119.950 0.029 0.000 2.471 116 F HA 0.226 4.748 4.527 -0.009 0.000 0.353 116 F C 0.379 176.216 175.800 0.062 0.000 1.113 116 F CA 0.143 58.169 58.000 0.044 0.000 1.262 116 F CB 0.477 39.505 39.000 0.046 0.000 1.146 116 F HN -0.189 nan 8.300 nan 0.000 0.578 117 N N 2.553 120.747 118.700 -0.844 0.000 2.823 117 N HA 0.567 5.304 4.740 -0.006 0.000 0.251 117 N C -1.738 173.427 175.510 -0.576 0.000 1.392 117 N CA -0.322 52.447 53.050 -0.469 0.000 0.864 117 N CB 2.346 40.717 38.487 -0.194 0.000 1.481 117 N HN 0.445 nan 8.380 nan 0.000 0.508 118 V N -2.286 117.533 119.914 -0.157 0.000 3.130 118 V HA 0.763 4.880 4.120 -0.006 0.000 0.310 118 V C 0.609 176.743 176.094 0.067 0.000 1.158 118 V CA -0.807 61.446 62.300 -0.079 0.000 1.029 118 V CB 1.124 32.940 31.823 -0.011 0.000 1.057 118 V HN 0.799 nan 8.190 nan 0.000 0.436 119 T N -1.978 112.599 114.554 0.039 0.000 2.788 119 T HA 0.337 4.683 4.350 -0.006 0.000 0.280 119 T C 0.927 175.645 174.700 0.030 0.000 0.984 119 T CA 0.682 62.832 62.100 0.084 0.000 0.972 119 T CB 1.293 70.219 68.868 0.097 0.000 1.039 119 T HN 1.021 nan 8.240 nan 0.000 0.530 120 E N -0.355 119.898 120.200 0.089 0.000 2.031 120 E HA -0.153 4.194 4.350 -0.006 0.000 0.193 120 E C 1.668 178.341 176.600 0.122 0.000 0.994 120 E CA 0.964 57.380 56.400 0.026 0.000 0.800 120 E CB -0.237 29.533 29.700 0.118 0.000 0.752 120 E HN 0.657 nan 8.360 nan 0.000 0.447 121 F N 2.012 121.983 119.950 0.035 0.000 2.216 121 F HA -0.096 4.433 4.527 0.003 0.000 0.300 121 F C 1.871 177.714 175.800 0.073 0.000 1.085 121 F CA 1.474 59.521 58.000 0.080 0.000 1.326 121 F CB -0.104 38.944 39.000 0.079 0.000 1.027 121 F HN 0.068 nan 8.300 nan 0.000 0.497 122 E N -0.913 119.300 120.200 0.023 0.000 2.072 122 E HA -0.226 4.120 4.350 -0.006 0.000 0.191 122 E C 2.141 178.665 176.600 -0.127 0.000 0.985 122 E CA 1.368 57.718 56.400 -0.085 0.000 0.801 122 E CB -0.487 29.212 29.700 -0.002 0.000 0.750 122 E HN 0.463 nan 8.360 nan 0.000 0.452 123 F N 1.389 121.143 119.950 -0.326 0.000 2.102 123 F HA -0.182 4.349 4.527 0.006 0.000 0.298 123 F C 2.010 177.651 175.800 -0.266 0.000 1.105 123 F CA 1.403 59.148 58.000 -0.423 0.000 1.239 123 F CB -0.045 38.364 39.000 -0.985 0.000 0.991 123 F HN -0.091 nan 8.300 nan 0.000 0.474 124 I N -0.534 120.057 120.570 0.034 0.000 2.226 124 I HA -0.311 3.856 4.170 -0.006 0.000 0.245 124 I C 2.208 178.214 176.117 -0.184 0.000 1.100 124 I CA 1.697 63.039 61.300 0.071 0.000 1.374 124 I CB -0.938 37.258 38.000 0.326 0.000 1.057 124 I HN 0.148 nan 8.210 nan 0.000 0.413 125 T N 0.769 115.132 114.554 -0.320 0.000 2.746 125 T HA -0.126 4.221 4.350 -0.006 0.000 0.267 125 T C 2.096 176.482 174.700 -0.523 0.000 1.039 125 T CA 1.439 63.158 62.100 -0.634 0.000 1.142 125 T CB -0.291 68.173 68.868 -0.673 0.000 0.866 125 T HN 0.476 nan 8.240 nan 0.000 0.444 126 A N 1.175 123.817 122.820 -0.297 0.000 1.902 126 A HA 0.019 4.336 4.320 -0.006 0.000 0.217 126 A C 2.286 179.771 177.584 -0.165 0.000 1.181 126 A CA 1.290 53.237 52.037 -0.148 0.000 0.623 126 A CB -0.863 18.026 19.000 -0.184 0.000 0.818 126 A HN 0.500 nan 8.150 nan 0.000 0.443 127 L N -0.789 120.242 121.223 -0.319 0.000 2.046 127 L HA -0.110 4.227 4.340 -0.006 0.000 0.208 127 L C 2.745 179.534 176.870 -0.134 0.000 1.077 127 L CA 1.551 56.260 54.840 -0.218 0.000 0.747 127 L CB -0.339 41.541 42.059 -0.299 0.000 0.896 127 L HN 0.373 nan 8.230 nan 0.000 0.432 128 A N -0.771 121.807 122.820 -0.403 0.000 1.902 128 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 128 A C 2.037 179.259 177.584 -0.604 0.000 1.181 128 A CA 1.715 53.317 52.037 -0.725 0.000 0.623 128 A CB -1.148 17.130 19.000 -1.203 0.000 0.818 128 A HN 0.590 nan 8.150 nan 0.000 0.443 129 Y N -2.623 117.515 120.300 -0.271 0.000 2.181 129 Y HA -0.273 4.275 4.550 -0.004 0.000 0.288 129 Y C 2.330 178.269 175.900 0.066 0.000 1.146 129 Y CA 1.263 59.357 58.100 -0.010 0.000 1.164 129 Y CB -0.296 38.151 38.460 -0.021 0.000 0.982 129 Y HN 0.634 nan 8.280 nan 0.000 0.515 130 W N -0.182 121.139 121.300 0.036 0.000 2.355 130 W HA -0.314 4.354 4.660 0.012 0.000 0.309 130 W C 2.375 178.888 176.519 -0.010 0.000 1.206 130 W CA 1.789 59.139 57.345 0.007 0.000 1.284 130 W CB -0.920 28.532 29.460 -0.013 0.000 1.145 130 W HN 0.190 nan 8.180 nan 0.000 0.502 131 Y N -0.125 120.147 120.300 -0.047 0.000 2.145 131 Y HA -0.238 4.313 4.550 0.002 0.000 0.286 131 Y C 2.216 177.970 175.900 -0.243 0.000 1.145 131 Y CA 2.240 60.177 58.100 -0.271 0.000 1.148 131 Y CB -1.242 37.093 38.460 -0.209 0.000 0.981 131 Y HN 0.017 nan 8.280 nan 0.000 0.507 132 F N -0.570 119.307 119.950 -0.121 0.000 2.161 132 F HA -0.250 4.241 4.527 -0.061 0.000 0.300 132 F C 2.420 178.052 175.800 -0.280 0.000 1.089 132 F CA 0.665 58.535 58.000 -0.216 0.000 1.282 132 F CB -0.126 38.844 39.000 -0.048 0.000 1.010 132 F HN -0.058 nan 8.300 nan 0.000 0.485 133 R N 0.398 120.857 120.500 -0.069 0.000 2.093 133 R HA -0.120 4.217 4.340 -0.006 0.000 0.224 133 R C 2.057 178.152 176.300 -0.342 0.000 1.101 133 R CA 0.872 56.866 56.100 -0.176 0.000 0.979 133 R CB -0.928 29.293 30.300 -0.130 0.000 0.877 133 R HN 0.400 nan 8.270 nan 0.000 0.441 134 Q N 0.564 120.025 119.800 -0.566 0.000 2.096 134 Q HA -0.129 4.207 4.340 -0.006 0.000 0.204 134 Q C 1.239 176.964 176.000 -0.458 0.000 0.982 134 Q CA 1.355 56.767 55.803 -0.652 0.000 0.850 134 Q CB 0.153 28.300 28.738 -0.985 0.000 0.901 134 Q HN 0.036 nan 8.270 nan 0.000 0.422 135 R N 0.484 120.699 120.500 -0.475 0.000 2.313 135 R HA 0.043 4.379 4.340 -0.006 0.000 0.199 135 R C 0.076 176.219 176.300 -0.262 0.000 0.958 135 R CA 0.298 56.172 56.100 -0.378 0.000 1.047 135 R CB -0.083 29.925 30.300 -0.487 0.000 0.955 135 R HN 0.452 nan 8.270 nan 0.000 0.481 136 Q N 0.687 120.341 119.800 -0.244 0.000 2.439 136 Q HA -0.133 4.204 4.340 -0.006 0.000 0.325 136 Q C 0.169 176.053 176.000 -0.194 0.000 1.372 136 Q CA 0.647 56.331 55.803 -0.197 0.000 0.909 136 Q CB -1.832 26.804 28.738 -0.170 0.000 1.167 136 Q HN 0.290 nan 8.270 nan 0.000 0.418 137 V N -2.845 116.944 119.914 -0.209 0.000 2.999 137 V HA -0.014 4.102 4.120 -0.006 0.000 0.307 137 V C 1.338 177.274 176.094 -0.263 0.000 1.084 137 V CA 0.285 62.441 62.300 -0.241 0.000 1.155 137 V CB 1.030 32.672 31.823 -0.301 0.000 0.975 137 V HN 0.223 nan 8.190 nan 0.000 0.490 138 D N 1.277 121.513 120.400 -0.274 0.000 2.117 138 D HA 0.017 4.653 4.640 -0.006 0.000 0.198 138 D C 0.511 176.631 176.300 -0.299 0.000 0.982 138 D CA 1.953 55.785 54.000 -0.281 0.000 0.828 138 D CB 0.574 41.173 40.800 -0.335 0.000 0.967 138 D HN 0.551 nan 8.370 nan 0.000 0.464 139 V N -0.970 118.719 119.914 -0.375 0.000 3.048 139 V HA 0.617 4.734 4.120 -0.006 0.000 0.303 139 V C -1.940 173.851 176.094 -0.505 0.000 1.214 139 V CA -0.765 61.275 62.300 -0.434 0.000 0.984 139 V CB 2.149 33.662 31.823 -0.517 0.000 1.054 139 V HN 0.050 nan 8.190 nan 0.000 0.430 140 A N 4.908 127.415 122.820 -0.521 0.000 2.318 140 A HA 0.817 5.133 4.320 -0.006 0.000 0.317 140 A C -0.941 176.508 177.584 -0.225 0.000 1.159 140 A CA -0.529 51.192 52.037 -0.526 0.000 0.799 140 A CB 1.633 20.324 19.000 -0.515 0.000 1.194 140 A HN 1.197 nan 8.150 nan 0.000 0.479 141 V N 4.552 124.331 119.914 -0.225 0.000 2.385 141 V HA 0.258 4.375 4.120 -0.006 0.000 0.269 141 V C -0.333 175.810 176.094 0.080 0.000 1.043 141 V CA -0.265 62.000 62.300 -0.058 0.000 0.906 141 V CB 0.746 32.512 31.823 -0.094 0.000 0.995 141 V HN 0.652 nan 8.190 nan 0.000 0.467 142 I N 4.477 125.168 120.570 0.202 0.000 2.354 142 I HA 0.373 4.540 4.170 -0.006 0.000 0.286 142 I C 0.326 176.655 176.117 0.353 0.000 1.007 142 I CA -0.372 61.122 61.300 0.324 0.000 1.167 142 I CB 1.438 39.626 38.000 0.314 0.000 1.320 142 I HN 0.720 nan 8.210 nan 0.000 0.458 143 E N 5.996 126.364 120.200 0.281 0.000 2.194 143 E HA 0.297 4.643 4.350 -0.006 0.000 0.284 143 E C -0.784 175.964 176.600 0.247 0.000 1.035 143 E CA -0.505 56.011 56.400 0.195 0.000 0.836 143 E CB 1.423 31.164 29.700 0.069 0.000 1.070 143 E HN 0.356 nan 8.360 nan 0.000 0.401 144 V N 4.758 124.802 119.914 0.218 0.000 2.763 144 V HA -0.005 4.111 4.120 -0.006 0.000 0.306 144 V C 1.462 177.641 176.094 0.141 0.000 1.059 144 V CA 1.094 63.527 62.300 0.222 0.000 1.138 144 V CB 1.349 33.209 31.823 0.061 0.000 0.940 144 V HN 1.003 nan 8.190 nan 0.000 0.489 145 G N 5.056 113.975 108.800 0.199 0.000 2.464 145 G HA2 0.044 4.000 3.960 -0.006 0.000 0.214 145 G HA3 0.044 4.000 3.960 -0.006 0.000 0.214 145 G C 0.375 175.125 174.900 -0.251 0.000 1.218 145 G CA 0.439 45.393 45.100 -0.244 0.000 0.794 145 G HN 0.549 nan 8.290 nan 0.000 0.542 146 I N -1.225 119.225 120.570 -0.199 0.000 2.644 146 I HA 0.491 4.658 4.170 -0.006 0.000 0.291 146 I C 0.838 176.833 176.117 -0.204 0.000 1.180 146 I CA -0.099 61.000 61.300 -0.335 0.000 1.040 146 I CB 2.089 39.808 38.000 -0.467 0.000 1.255 146 I HN 0.559 nan 8.210 nan 0.000 0.422 147 G N 4.387 113.061 108.800 -0.209 0.000 2.595 147 G HA2 -0.091 3.866 3.960 -0.006 0.000 0.297 147 G HA3 -0.091 3.866 3.960 -0.006 0.000 0.297 147 G C 0.524 175.426 174.900 0.002 0.000 1.181 147 G CA 0.551 45.589 45.100 -0.104 0.000 0.963 147 G HN 1.422 nan 8.290 nan 0.000 0.541 148 G N -1.206 107.639 108.800 0.074 0.000 4.328 148 G HA2 0.261 4.217 3.960 -0.006 0.000 0.133 148 G HA3 0.261 4.217 3.960 -0.006 0.000 0.133 148 G C 0.737 175.718 174.900 0.135 0.000 1.397 148 G CA 1.201 46.338 45.100 0.061 0.000 1.001 148 G HN 1.100 nan 8.290 nan 0.000 0.325 149 D N 1.078 121.568 120.400 0.149 0.000 2.160 149 D HA -0.143 4.494 4.640 -0.006 0.000 0.189 149 D C 2.339 178.782 176.300 0.239 0.000 1.003 149 D CA 3.020 57.112 54.000 0.153 0.000 0.846 149 D CB -0.104 40.731 40.800 0.059 0.000 0.949 149 D HN 0.498 nan 8.370 nan 0.000 0.446 150 T N -2.572 112.107 114.554 0.209 0.000 3.186 150 T HA 0.175 4.522 4.350 -0.006 0.000 0.257 150 T C 0.099 174.881 174.700 0.136 0.000 1.029 150 T CA -0.413 61.737 62.100 0.083 0.000 0.916 150 T CB -0.112 68.772 68.868 0.026 0.000 1.041 150 T HN 0.013 nan 8.240 nan 0.000 0.562 151 D N 0.772 121.328 120.400 0.259 0.000 2.372 151 D HA 0.266 4.903 4.640 -0.006 0.000 0.243 151 D C 1.185 177.734 176.300 0.415 0.000 1.121 151 D CA -0.146 54.030 54.000 0.294 0.000 0.898 151 D CB 1.174 42.138 40.800 0.274 0.000 1.202 151 D HN 0.019 nan 8.370 nan 0.000 0.428 152 S N 0.944 116.878 115.700 0.390 0.000 2.419 152 S HA -0.193 4.274 4.470 -0.006 0.000 0.235 152 S C 1.889 176.600 174.600 0.186 0.000 1.019 152 S CA 1.507 59.863 58.200 0.260 0.000 0.982 152 S CB -0.492 62.727 63.200 0.032 0.000 0.789 152 S HN 0.798 nan 8.310 nan 0.000 0.490 153 T N -0.559 114.143 114.554 0.246 0.000 3.085 153 T HA 0.053 4.399 4.350 -0.006 0.000 0.263 153 T C 0.844 175.692 174.700 0.246 0.000 1.127 153 T CA 0.441 62.697 62.100 0.260 0.000 1.103 153 T CB -0.438 68.671 68.868 0.403 0.000 0.921 153 T HN 0.159 nan 8.240 nan 0.000 0.510 154 N N 2.099 120.951 118.700 0.253 0.000 3.254 154 N HA 0.168 4.905 4.740 -0.006 0.000 0.308 154 N C 0.386 175.729 175.510 -0.278 0.000 1.281 154 N CA -0.167 52.968 53.050 0.141 0.000 1.212 154 N CB -0.066 38.572 38.487 0.252 0.000 1.478 154 N HN 0.463 nan 8.380 nan 0.000 0.548 155 V N -0.671 119.083 119.914 -0.267 0.000 3.111 155 V HA 0.382 4.499 4.120 -0.006 0.000 0.343 155 V C 0.298 176.160 176.094 -0.386 0.000 1.417 155 V CA -0.568 61.525 62.300 -0.345 0.000 1.142 155 V CB -1.248 30.401 31.823 -0.291 0.000 1.114 155 V HN 0.215 nan 8.190 nan 0.000 0.520 156 I N -2.886 117.444 120.570 -0.400 0.000 3.002 156 I HA 0.858 5.025 4.170 -0.006 0.000 0.310 156 I C -0.461 175.504 176.117 -0.253 0.000 1.087 156 I CA -0.731 60.268 61.300 -0.503 0.000 1.017 156 I CB 2.408 39.860 38.000 -0.913 0.000 1.226 156 I HN -0.119 nan 8.210 nan 0.000 0.443 157 T N 4.034 118.486 114.554 -0.169 0.000 2.842 157 T HA 0.483 4.829 4.350 -0.006 0.000 0.308 157 T C -2.367 172.362 174.700 0.049 0.000 1.041 157 T CA -0.890 61.191 62.100 -0.031 0.000 0.964 157 T CB 1.068 69.930 68.868 -0.009 0.000 0.972 157 T HN 0.541 nan 8.240 nan 0.000 0.460 158 P HA 0.373 nan 4.420 nan 0.000 0.284 158 P C 0.676 178.068 177.300 0.154 0.000 1.292 158 P CA -0.532 62.674 63.100 0.177 0.000 0.800 158 P CB 1.228 33.048 31.700 0.199 0.000 1.188 159 V N -0.686 119.339 119.914 0.185 0.000 2.649 159 V HA 0.026 4.142 4.120 -0.006 0.000 0.248 159 V C 1.253 177.431 176.094 0.139 0.000 1.054 159 V CA 1.065 63.444 62.300 0.132 0.000 1.073 159 V CB 0.238 32.148 31.823 0.146 0.000 0.699 159 V HN 0.465 nan 8.190 nan 0.000 0.463 160 V N -1.344 118.683 119.914 0.187 0.000 3.077 160 V HA 0.622 4.739 4.120 -0.006 0.000 0.299 160 V C -1.114 175.087 176.094 0.178 0.000 1.276 160 V CA -0.287 62.114 62.300 0.168 0.000 0.993 160 V CB 2.673 34.601 31.823 0.175 0.000 1.076 160 V HN 0.194 nan 8.190 nan 0.000 0.434 161 S N 3.071 118.864 115.700 0.156 0.000 2.621 161 S HA 0.906 5.373 4.470 -0.006 0.000 0.302 161 S C -0.960 173.721 174.600 0.135 0.000 1.093 161 S CA -0.602 57.689 58.200 0.152 0.000 1.017 161 S CB 1.896 65.163 63.200 0.112 0.000 1.077 161 S HN 0.846 nan 8.310 nan 0.000 0.517 162 V N 2.379 122.364 119.914 0.119 0.000 2.638 162 V HA 0.524 4.641 4.120 -0.006 0.000 0.306 162 V C -0.970 175.179 176.094 0.092 0.000 1.052 162 V CA -0.559 61.815 62.300 0.123 0.000 0.885 162 V CB 1.716 33.614 31.823 0.125 0.000 0.999 162 V HN 0.770 nan 8.190 nan 0.000 0.424 163 L N 4.421 125.712 121.223 0.113 0.000 2.442 163 L HA 0.327 4.663 4.340 -0.006 0.000 0.261 163 L C 1.482 178.423 176.870 0.119 0.000 1.000 163 L CA -0.112 54.779 54.840 0.086 0.000 0.882 163 L CB 1.950 44.043 42.059 0.057 0.000 1.207 163 L HN 0.963 nan 8.230 nan 0.000 0.443 164 T N 0.401 115.015 114.554 0.099 0.000 2.674 164 T HA -0.075 4.272 4.350 -0.006 0.000 0.265 164 T C 0.547 175.298 174.700 0.084 0.000 1.039 164 T CA 1.055 63.211 62.100 0.093 0.000 1.150 164 T CB 0.128 69.037 68.868 0.069 0.000 0.864 164 T HN 0.646 nan 8.240 nan 0.000 0.427 165 E N -0.715 119.527 120.200 0.070 0.000 2.392 165 E HA 0.432 4.779 4.350 -0.006 0.000 0.281 165 E C -2.345 174.288 176.600 0.055 0.000 1.088 165 E CA -0.902 55.537 56.400 0.065 0.000 0.850 165 E CB 1.789 31.516 29.700 0.044 0.000 1.267 165 E HN 0.084 nan 8.360 nan 0.000 0.438 166 V N 1.202 121.150 119.914 0.055 0.000 2.444 166 V HA 0.860 4.977 4.120 -0.006 0.000 0.294 166 V C -0.160 175.959 176.094 0.041 0.000 1.022 166 V CA 0.092 62.422 62.300 0.050 0.000 0.850 166 V CB 0.675 32.529 31.823 0.052 0.000 0.992 166 V HN 0.831 nan 8.190 nan 0.000 0.426 167 A N 3.679 126.521 122.820 0.037 0.000 2.564 167 A HA 0.815 5.132 4.320 -0.006 0.000 0.288 167 A C 0.072 177.670 177.584 0.024 0.000 1.164 167 A CA -0.666 51.384 52.037 0.023 0.000 0.712 167 A CB 1.311 20.314 19.000 0.005 0.000 1.303 167 A HN 0.711 nan 8.150 nan 0.000 0.418 168 L N 0.178 121.407 121.223 0.010 0.000 2.610 168 L HA -0.019 4.318 4.340 -0.006 0.000 0.232 168 L C 1.004 177.862 176.870 -0.020 0.000 1.149 168 L CA 0.531 55.375 54.840 0.007 0.000 0.872 168 L CB -0.648 41.416 42.059 0.008 0.000 0.992 168 L HN 0.846 nan 8.230 nan 0.000 0.447 169 D N -0.219 120.152 120.400 -0.048 0.000 2.191 169 D HA -0.226 4.411 4.640 -0.006 0.000 0.195 169 D C 1.380 177.517 176.300 -0.272 0.000 1.003 169 D CA 1.389 55.298 54.000 -0.152 0.000 0.867 169 D CB -0.009 40.683 40.800 -0.180 0.000 0.926 169 D HN 0.364 nan 8.370 nan 0.000 0.450 170 H N -0.107 118.942 119.070 -0.035 0.000 2.472 170 H HA 0.208 4.761 4.556 -0.004 0.000 0.287 170 H C 1.046 176.328 175.328 -0.076 0.000 1.112 170 H CA -0.072 55.940 56.048 -0.059 0.000 1.021 170 H CB 0.321 30.031 29.762 -0.086 0.000 1.635 170 H HN 0.274 nan 8.280 nan 0.000 0.559 171 Q N 0.936 120.744 119.800 0.014 0.000 2.118 171 Q HA -0.217 4.119 4.340 -0.006 0.000 0.211 171 Q C 1.632 177.589 176.000 -0.072 0.000 0.998 171 Q CA 1.604 57.393 55.803 -0.024 0.000 0.872 171 Q CB 0.055 28.800 28.738 0.011 0.000 0.925 171 Q HN 0.433 nan 8.270 nan 0.000 0.414 172 K N -0.232 120.151 120.400 -0.028 0.000 2.360 172 K HA -0.151 4.166 4.320 -0.006 0.000 0.201 172 K C 1.438 178.006 176.600 -0.054 0.000 1.046 172 K CA 0.891 57.160 56.287 -0.030 0.000 0.940 172 K CB 0.098 32.599 32.500 0.002 0.000 0.748 172 K HN 0.143 nan 8.250 nan 0.000 0.465 173 L N -1.067 120.118 121.223 -0.064 0.000 2.653 173 L HA 0.102 4.439 4.340 -0.006 0.000 0.230 173 L C 1.705 178.465 176.870 -0.183 0.000 1.055 173 L CA 0.576 55.356 54.840 -0.101 0.000 0.880 173 L CB -0.022 41.977 42.059 -0.100 0.000 1.195 173 L HN -0.036 nan 8.230 nan 0.000 0.492 174 L N -0.891 120.207 121.223 -0.209 0.000 2.416 174 L HA 0.535 4.871 4.340 -0.006 0.000 0.216 174 L C 0.756 177.592 176.870 -0.057 0.000 1.098 174 L CA 0.481 55.135 54.840 -0.310 0.000 0.840 174 L CB -0.102 41.783 42.059 -0.290 0.000 0.981 174 L HN 0.366 nan 8.230 nan 0.000 0.462 175 G N -1.519 107.196 108.800 -0.141 0.000 2.339 175 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.381 175 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.381 175 G C -0.369 174.383 174.900 -0.247 0.000 1.400 175 G CA -0.731 44.248 45.100 -0.202 0.000 1.002 175 G HN 0.014 nan 8.290 nan 0.000 0.633 176 H N -0.466 118.628 119.070 0.041 0.000 2.544 176 H HA 0.136 4.689 4.556 -0.005 0.000 0.269 176 H C 1.696 177.041 175.328 0.028 0.000 0.970 176 H CA 1.628 57.694 56.048 0.029 0.000 1.219 176 H CB 0.455 30.231 29.762 0.022 0.000 1.421 176 H HN 0.777 nan 8.280 nan 0.000 0.555 177 T N -1.993 112.635 114.554 0.123 0.000 2.942 177 T HA 0.289 4.636 4.350 -0.006 0.000 0.289 177 T C 1.411 176.149 174.700 0.063 0.000 1.044 177 T CA -0.817 61.334 62.100 0.085 0.000 1.023 177 T CB 1.719 70.633 68.868 0.077 0.000 1.123 177 T HN -0.235 nan 8.240 nan 0.000 0.512 178 I N 0.897 121.499 120.570 0.053 0.000 2.286 178 I HA -0.142 4.025 4.170 -0.006 0.000 0.248 178 I C 2.641 178.787 176.117 0.048 0.000 1.115 178 I CA 1.434 62.763 61.300 0.048 0.000 1.392 178 I CB -1.949 36.078 38.000 0.044 0.000 1.065 178 I HN 0.784 nan 8.210 nan 0.000 0.418 179 T N 1.490 116.070 114.554 0.044 0.000 2.652 179 T HA -0.176 4.171 4.350 -0.006 0.000 0.267 179 T C 2.084 176.806 174.700 0.037 0.000 1.039 179 T CA 1.826 63.947 62.100 0.035 0.000 1.153 179 T CB -0.360 68.527 68.868 0.031 0.000 0.863 179 T HN 0.469 nan 8.240 nan 0.000 0.428 180 A N 1.101 123.951 122.820 0.050 0.000 1.883 180 A HA -0.076 4.240 4.320 -0.006 0.000 0.217 180 A C 2.303 179.955 177.584 0.114 0.000 1.186 180 A CA 1.506 53.579 52.037 0.061 0.000 0.624 180 A CB -0.841 18.199 19.000 0.067 0.000 0.822 180 A HN 0.560 nan 8.150 nan 0.000 0.444 181 I N -0.352 120.282 120.570 0.107 0.000 2.315 181 I HA -0.243 3.923 4.170 -0.006 0.000 0.248 181 I C 2.941 179.126 176.117 0.112 0.000 1.117 181 I CA 0.944 62.320 61.300 0.126 0.000 1.404 181 I CB -0.396 37.646 38.000 0.070 0.000 1.071 181 I HN 0.352 nan 8.210 nan 0.000 0.419 182 A N 1.043 123.902 122.820 0.066 0.000 1.940 182 A HA -0.235 4.081 4.320 -0.006 0.000 0.219 182 A C 2.303 179.898 177.584 0.019 0.000 1.176 182 A CA 1.714 53.773 52.037 0.037 0.000 0.631 182 A CB -0.457 18.556 19.000 0.022 0.000 0.814 182 A HN 0.327 nan 8.150 nan 0.000 0.446 183 K N -0.927 119.476 120.400 0.005 0.000 2.097 183 K HA -0.085 4.232 4.320 -0.006 0.000 0.206 183 K C 0.759 177.321 176.600 -0.064 0.000 1.049 183 K CA 0.968 57.225 56.287 -0.050 0.000 0.933 183 K CB -0.278 32.169 32.500 -0.088 0.000 0.717 183 K HN 0.692 nan 8.250 nan 0.000 0.442 187 G N 1.277 110.069 108.800 -0.014 0.000 2.498 187 G HA2 0.024 3.981 3.960 -0.006 0.000 0.219 187 G HA3 0.024 3.981 3.960 -0.006 0.000 0.219 187 G C 1.223 176.135 174.900 0.021 0.000 1.119 187 G CA 1.416 46.520 45.100 0.007 0.000 0.766 187 G HN 1.189 nan 8.290 nan 0.000 0.552 188 I N -1.846 118.719 120.570 -0.009 0.000 3.793 188 I HA 0.413 4.579 4.170 -0.006 0.000 0.315 188 I C 0.286 176.424 176.117 0.034 0.000 1.275 188 I CA -0.422 60.877 61.300 -0.002 0.000 1.214 188 I CB 0.136 38.008 38.000 -0.214 0.000 1.018 188 I HN -0.146 nan 8.210 nan 0.000 0.439 189 I N 3.183 123.757 120.570 0.006 0.000 2.416 189 I HA 0.264 4.430 4.170 -0.006 0.000 0.288 189 I C 0.035 176.164 176.117 0.021 0.000 1.051 189 I CA -0.075 61.228 61.300 0.006 0.000 1.375 189 I CB 0.561 38.535 38.000 -0.043 0.000 1.407 189 I HN 0.102 nan 8.210 nan 0.000 0.516 190 K N 5.989 126.412 120.400 0.038 0.000 2.340 190 K HA 0.482 4.798 4.320 -0.006 0.000 0.244 190 K C -0.421 176.198 176.600 0.031 0.000 0.973 190 K CA -1.156 55.152 56.287 0.035 0.000 0.828 190 K CB 1.393 33.921 32.500 0.046 0.000 1.226 190 K HN 0.444 nan 8.250 nan 0.000 0.437 191 R N 0.182 120.696 120.500 0.024 0.000 2.485 191 R HA -0.041 4.295 4.340 -0.006 0.000 0.304 191 R C 0.940 177.258 176.300 0.029 0.000 0.934 191 R CA 1.681 57.795 56.100 0.023 0.000 1.102 191 R CB -0.446 29.865 30.300 0.018 0.000 0.906 191 R HN 0.961 nan 8.270 nan 0.000 0.407 192 G N 3.309 112.129 108.800 0.034 0.000 2.196 192 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.268 192 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.268 192 G C 0.293 175.222 174.900 0.047 0.000 0.975 192 G CA 0.056 45.180 45.100 0.039 0.000 0.648 192 G HN 0.486 nan 8.290 nan 0.000 0.538 193 I N 2.703 123.304 120.570 0.052 0.000 2.342 193 I HA 0.290 4.457 4.170 -0.006 0.000 0.291 193 I C -1.505 174.661 176.117 0.081 0.000 1.010 193 I CA -3.080 58.258 61.300 0.065 0.000 1.308 193 I CB 0.644 38.686 38.000 0.070 0.000 1.400 193 I HN -0.059 nan 8.210 nan 0.000 0.488 194 P HA 0.061 nan 4.420 nan 0.000 0.269 194 P C -0.537 176.844 177.300 0.135 0.000 1.215 194 P CA 0.026 63.199 63.100 0.121 0.000 0.780 194 P CB 1.691 33.463 31.700 0.119 0.000 0.898 195 V N 3.368 123.385 119.914 0.171 0.000 2.638 195 V HA 0.380 4.497 4.120 -0.006 0.000 0.306 195 V C -0.884 175.387 176.094 0.295 0.000 1.052 195 V CA -0.833 61.571 62.300 0.172 0.000 0.885 195 V CB 2.291 34.154 31.823 0.067 0.000 0.999 195 V HN 0.227 nan 8.190 nan 0.000 0.424 196 V N 6.166 126.242 119.914 0.269 0.000 2.417 196 V HA 0.783 4.900 4.120 -0.006 0.000 0.291 196 V C 0.261 176.584 176.094 0.381 0.000 1.024 196 V CA 0.140 62.647 62.300 0.345 0.000 0.861 196 V CB 1.764 33.704 31.823 0.195 0.000 0.985 196 V HN 1.106 nan 8.190 nan 0.000 0.436 197 T N 1.494 116.369 114.554 0.535 0.000 2.865 197 T HA 0.790 5.137 4.350 -0.006 0.000 0.294 197 T C 0.262 175.228 174.700 0.443 0.000 1.119 197 T CA -0.118 62.247 62.100 0.442 0.000 1.007 197 T CB 1.804 70.959 68.868 0.479 0.000 1.225 197 T HN 0.862 nan 8.240 nan 0.000 0.515 198 G N 0.271 109.249 108.800 0.296 0.000 2.553 198 G HA2 0.312 4.268 3.960 -0.006 0.000 0.278 198 G HA3 0.312 4.268 3.960 -0.006 0.000 0.278 198 G C -0.093 174.970 174.900 0.272 0.000 1.349 198 G CA -0.722 44.511 45.100 0.222 0.000 1.037 198 G HN 0.804 nan 8.290 nan 0.000 0.508 199 N N 0.319 119.191 118.700 0.288 0.000 2.739 199 N HA 0.098 4.834 4.740 -0.006 0.000 0.266 199 N C 0.390 176.002 175.510 0.170 0.000 1.168 199 N CA -0.165 53.003 53.050 0.197 0.000 1.055 199 N CB -0.581 38.011 38.487 0.174 0.000 1.393 199 N HN 0.296 nan 8.380 nan 0.000 0.514 200 L N 1.860 123.203 121.223 0.199 0.000 2.485 200 L HA 0.097 4.433 4.340 -0.006 0.000 0.275 200 L C 1.034 177.981 176.870 0.129 0.000 1.207 200 L CA -0.780 54.160 54.840 0.167 0.000 0.855 200 L CB 0.238 42.416 42.059 0.198 0.000 1.114 200 L HN 0.191 nan 8.230 nan 0.000 0.485 201 V N 0.673 120.645 119.914 0.097 0.000 3.032 201 V HA 0.020 4.137 4.120 -0.006 0.000 0.307 201 V C -1.511 174.633 176.094 0.083 0.000 1.097 201 V CA -0.955 61.391 62.300 0.076 0.000 1.191 201 V CB -0.113 31.744 31.823 0.058 0.000 0.964 201 V HN 0.648 nan 8.190 nan 0.000 0.494 202 P HA -0.181 nan 4.420 nan 0.000 0.217 202 P C 1.024 178.366 177.300 0.070 0.000 1.162 202 P CA 2.121 65.264 63.100 0.071 0.000 0.901 202 P CB 0.046 31.777 31.700 0.052 0.000 0.793 203 D N -1.265 119.168 120.400 0.056 0.000 2.144 203 D HA -0.113 4.524 4.640 -0.006 0.000 0.199 203 D C 2.016 178.345 176.300 0.049 0.000 0.984 203 D CA 1.620 55.649 54.000 0.048 0.000 0.834 203 D CB -0.862 39.963 40.800 0.042 0.000 0.955 203 D HN 0.110 nan 8.370 nan 0.000 0.465 204 A N 0.652 123.506 122.820 0.057 0.000 1.929 204 A HA 0.109 4.426 4.320 -0.006 0.000 0.216 204 A C 2.258 179.875 177.584 0.055 0.000 1.176 204 A CA 1.714 53.781 52.037 0.050 0.000 0.628 204 A CB -0.665 18.372 19.000 0.061 0.000 0.816 204 A HN 0.208 nan 8.150 nan 0.000 0.444 205 A N 0.030 122.918 122.820 0.114 0.000 1.933 205 A HA 0.147 4.464 4.320 -0.006 0.000 0.218 205 A C 2.453 180.119 177.584 0.137 0.000 1.175 205 A CA 2.023 54.181 52.037 0.202 0.000 0.628 205 A CB -0.893 18.276 19.000 0.281 0.000 0.814 205 A HN 0.988 nan 8.150 nan 0.000 0.444 206 A N -0.643 122.232 122.820 0.092 0.000 1.898 206 A HA 0.018 4.335 4.320 -0.006 0.000 0.216 206 A C 2.224 179.813 177.584 0.007 0.000 1.181 206 A CA 1.689 53.764 52.037 0.063 0.000 0.620 206 A CB -0.899 18.133 19.000 0.053 0.000 0.819 206 A HN 0.366 nan 8.150 nan 0.000 0.442 207 V N -0.396 119.510 119.914 -0.014 0.000 2.343 207 V HA -0.228 3.889 4.120 -0.006 0.000 0.247 207 V C 2.584 178.609 176.094 -0.115 0.000 1.051 207 V CA 2.045 64.317 62.300 -0.046 0.000 1.036 207 V CB -0.614 31.188 31.823 -0.034 0.000 0.654 207 V HN 0.378 nan 8.190 nan 0.000 0.451 208 V N 0.071 119.868 119.914 -0.195 0.000 2.358 208 V HA -0.211 3.905 4.120 -0.006 0.000 0.246 208 V C 2.678 178.466 176.094 -0.509 0.000 1.047 208 V CA 1.855 63.901 62.300 -0.424 0.000 1.035 208 V CB -1.041 30.381 31.823 -0.668 0.000 0.658 208 V HN 0.556 nan 8.190 nan 0.000 0.452 209 A N 0.137 122.742 122.820 -0.359 0.000 1.908 209 A HA -0.169 4.148 4.320 -0.006 0.000 0.218 209 A C 2.420 179.982 177.584 -0.037 0.000 1.181 209 A CA 2.250 54.240 52.037 -0.078 0.000 0.627 209 A CB -0.821 18.308 19.000 0.214 0.000 0.818 209 A HN 0.576 nan 8.150 nan 0.000 0.445 210 A N -0.430 122.366 122.820 -0.041 0.000 1.933 210 A HA -0.131 4.186 4.320 -0.006 0.000 0.218 210 A C 2.071 179.628 177.584 -0.044 0.000 1.175 210 A CA 2.325 54.349 52.037 -0.022 0.000 0.628 210 A CB -0.376 18.614 19.000 -0.016 0.000 0.814 210 A HN 0.464 nan 8.150 nan 0.000 0.444 211 K N 0.288 120.633 120.400 -0.091 0.000 2.025 211 K HA -0.104 4.212 4.320 -0.006 0.000 0.207 211 K C 1.791 178.346 176.600 -0.076 0.000 1.049 211 K CA 1.948 58.182 56.287 -0.088 0.000 0.933 211 K CB -0.729 31.699 32.500 -0.120 0.000 0.714 211 K HN 0.463 nan 8.250 nan 0.000 0.438 212 V N -1.437 118.410 119.914 -0.112 0.000 2.759 212 V HA 0.016 4.133 4.120 -0.006 0.000 0.256 212 V C 2.084 178.189 176.094 0.017 0.000 1.080 212 V CA 1.511 63.784 62.300 -0.046 0.000 1.101 212 V CB -1.043 30.756 31.823 -0.040 0.000 0.698 212 V HN 0.267 nan 8.190 nan 0.000 0.477 213 A N 2.036 124.867 122.820 0.018 0.000 1.898 213 A HA -0.149 4.168 4.320 -0.006 0.000 0.216 213 A C 2.520 180.118 177.584 0.023 0.000 1.181 213 A CA 2.611 54.670 52.037 0.036 0.000 0.620 213 A CB -1.198 17.823 19.000 0.036 0.000 0.819 213 A HN 0.780 nan 8.150 nan 0.000 0.442 214 T N -2.915 111.644 114.554 0.008 0.000 2.985 214 T HA -0.084 4.262 4.350 -0.006 0.000 0.266 214 T C 1.702 176.408 174.700 0.010 0.000 1.076 214 T CA 1.884 63.988 62.100 0.007 0.000 1.135 214 T CB -0.808 68.059 68.868 -0.001 0.000 0.890 214 T HN 0.568 nan 8.240 nan 0.000 0.480 215 T N -2.162 112.397 114.554 0.008 0.000 3.057 215 T HA 0.418 4.764 4.350 -0.006 0.000 0.254 215 T C 1.936 176.651 174.700 0.026 0.000 1.094 215 T CA 0.622 62.730 62.100 0.014 0.000 1.088 215 T CB -0.548 68.325 68.868 0.008 0.000 0.934 215 T HN 0.958 nan 8.240 nan 0.000 0.497 216 G N 1.238 110.059 108.800 0.034 0.000 2.160 216 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.251 216 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.251 216 G C 0.108 175.044 174.900 0.060 0.000 1.008 216 G CA 0.174 45.302 45.100 0.047 0.000 0.724 216 G HN 0.730 nan 8.290 nan 0.000 0.514 217 S N -0.170 115.568 115.700 0.063 0.000 2.565 217 S HA 0.409 4.876 4.470 -0.006 0.000 0.276 217 S C 0.468 175.147 174.600 0.132 0.000 1.326 217 S CA -0.230 58.019 58.200 0.083 0.000 1.045 217 S CB 1.581 64.821 63.200 0.065 0.000 0.918 217 S HN 0.621 nan 8.310 nan 0.000 0.505 218 Q N 1.830 121.714 119.800 0.141 0.000 2.313 218 Q HA 0.095 4.432 4.340 -0.006 0.000 0.266 218 Q C -1.396 174.772 176.000 0.281 0.000 0.989 218 Q CA -0.270 55.642 55.803 0.181 0.000 0.890 218 Q CB 0.466 29.288 28.738 0.140 0.000 1.200 218 Q HN 0.713 nan 8.270 nan 0.000 0.396 219 W N 7.137 128.488 121.300 0.086 0.000 2.318 219 W HA 0.423 5.080 4.660 -0.006 0.000 0.315 219 W C -2.071 174.532 176.519 0.140 0.000 1.033 219 W CA -1.206 56.204 57.345 0.107 0.000 1.275 219 W CB 0.303 29.817 29.460 0.090 0.000 1.250 219 W HN 0.588 nan 8.180 nan 0.000 0.421 220 L N 7.451 128.925 121.223 0.419 0.000 2.287 220 L HA 0.532 4.869 4.340 -0.006 0.000 0.287 220 L C 0.228 177.340 176.870 0.402 0.000 1.022 220 L CA -0.880 54.142 54.840 0.304 0.000 0.814 220 L CB 1.436 43.698 42.059 0.337 0.000 1.217 220 L HN 0.376 nan 8.230 nan 0.000 0.420 221 R N 3.059 123.592 120.500 0.054 0.000 2.562 221 R HA 0.393 4.730 4.340 -0.006 0.000 0.298 221 R C -0.737 175.349 176.300 -0.357 0.000 0.961 221 R CA -0.668 55.409 56.100 -0.038 0.000 0.881 221 R CB 1.319 31.358 30.300 -0.434 0.000 1.159 221 R HN 0.370 nan 8.270 nan 0.000 0.450 222 F N 4.584 124.145 119.950 -0.649 0.000 2.607 222 F HA 0.031 4.555 4.527 -0.005 0.000 0.374 222 F C 0.276 175.736 175.800 -0.566 0.000 1.104 222 F CA 1.205 58.565 58.000 -1.068 0.000 1.296 222 F CB 0.368 39.071 39.000 -0.495 0.000 1.085 222 F HN 0.912 nan 8.300 nan 0.000 0.584 223 D N 2.368 122.045 120.400 -1.205 0.000 3.090 223 D HA -0.256 4.381 4.640 -0.006 0.000 0.215 223 D C 1.040 177.056 176.300 -0.473 0.000 1.140 223 D CA 1.344 54.849 54.000 -0.825 0.000 0.937 223 D CB -0.744 39.636 40.800 -0.701 0.000 1.108 223 D HN 0.837 nan 8.370 nan 0.000 0.420 224 R N -0.647 119.591 120.500 -0.437 0.000 3.749 224 R HA 0.067 4.404 4.340 -0.006 0.000 0.142 224 R C 0.689 176.856 176.300 -0.222 0.000 0.750 224 R CA 0.260 56.181 56.100 -0.298 0.000 1.004 224 R CB 0.495 30.609 30.300 -0.310 0.000 1.509 224 R HN -0.100 nan 8.270 nan 0.000 0.494 225 D N 0.215 120.507 120.400 -0.180 0.000 2.355 225 D HA 0.109 4.745 4.640 -0.006 0.000 0.206 225 D C 0.091 176.478 176.300 0.145 0.000 1.010 225 D CA 0.639 54.648 54.000 0.016 0.000 0.875 225 D CB 0.691 41.574 40.800 0.138 0.000 0.966 225 D HN 0.140 nan 8.370 nan 0.000 0.512 226 F N -0.021 119.875 119.950 -0.090 0.000 2.668 226 F HA 0.594 5.119 4.527 -0.003 0.000 0.309 226 F C -0.685 175.006 175.800 -0.182 0.000 1.117 226 F CA -1.085 56.831 58.000 -0.141 0.000 0.951 226 F CB 1.460 40.459 39.000 -0.002 0.000 1.323 226 F HN -0.196 nan 8.300 nan 0.000 0.451 227 S N 0.223 115.820 115.700 -0.172 0.000 2.703 227 S HA 0.747 5.214 4.470 -0.006 0.000 0.273 227 S C -2.066 172.557 174.600 0.038 0.000 1.178 227 S CA -0.820 57.217 58.200 -0.271 0.000 0.838 227 S CB 1.565 64.511 63.200 -0.424 0.000 1.178 227 S HN 0.991 nan 8.310 nan 0.000 0.494 228 V N 2.803 122.773 119.914 0.093 0.000 2.276 228 V HA 0.386 4.503 4.120 -0.006 0.000 0.268 228 V C -1.460 174.690 176.094 0.094 0.000 1.032 228 V CA -1.330 61.099 62.300 0.214 0.000 0.810 228 V CB 0.811 32.810 31.823 0.294 0.000 1.060 228 V HN 0.869 nan 8.190 nan 0.000 0.446 229 P HA -0.061 nan 4.420 nan 0.000 0.218 229 P C 0.258 177.581 177.300 0.038 0.000 1.149 229 P CA 0.981 64.087 63.100 0.011 0.000 0.817 229 P CB 0.705 32.398 31.700 -0.011 0.000 0.785 230 K N -0.232 120.219 120.400 0.084 0.000 2.371 230 K HA 0.742 5.059 4.320 -0.006 0.000 0.251 230 K C -1.059 175.624 176.600 0.139 0.000 0.934 230 K CA -0.794 55.541 56.287 0.079 0.000 0.798 230 K CB 2.840 35.373 32.500 0.056 0.000 1.204 230 K HN -0.089 nan 8.250 nan 0.000 0.427 231 A N 2.478 125.359 122.820 0.101 0.000 2.547 231 A HA 0.456 4.773 4.320 -0.006 0.000 0.300 231 A C -1.720 175.895 177.584 0.053 0.000 1.061 231 A CA -1.023 51.087 52.037 0.121 0.000 0.808 231 A CB 0.978 20.032 19.000 0.089 0.000 1.304 231 A HN 0.769 nan 8.150 nan 0.000 0.393 232 K N 1.947 122.380 120.400 0.054 0.000 2.536 232 K HA 0.805 5.122 4.320 -0.006 0.000 0.269 232 K C -1.231 175.380 176.600 0.019 0.000 0.965 232 K CA -0.884 55.411 56.287 0.015 0.000 0.860 232 K CB 1.571 34.072 32.500 0.001 0.000 1.423 232 K HN 0.457 nan 8.250 nan 0.000 0.438 233 L N 1.915 123.130 121.223 -0.014 0.000 2.461 233 L HA 0.164 4.501 4.340 -0.006 0.000 0.272 233 L C -0.222 176.689 176.870 0.069 0.000 1.197 233 L CA 0.315 55.138 54.840 -0.028 0.000 0.836 233 L CB 0.342 42.345 42.059 -0.095 0.000 1.105 233 L HN 0.740 nan 8.230 nan 0.000 0.477 234 H N 3.488 122.519 119.070 -0.064 0.000 3.221 234 H HA 0.309 4.861 4.556 -0.006 0.000 0.324 234 H C 0.136 175.453 175.328 -0.018 0.000 1.212 234 H CA 0.106 56.136 56.048 -0.030 0.000 1.624 234 H CB 0.652 30.412 29.762 -0.003 0.000 1.899 234 H HN 0.802 nan 8.280 nan 0.000 0.538 235 G N 3.194 111.938 108.800 -0.092 0.000 2.539 235 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.256 235 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.256 235 G C -0.201 174.667 174.900 -0.053 0.000 1.233 235 G CA 0.042 45.083 45.100 -0.099 0.000 0.936 235 G HN 0.612 nan 8.290 nan 0.000 0.571 236 W N 3.463 124.705 121.300 -0.096 0.000 1.603 236 W HA 0.530 5.186 4.660 -0.007 0.000 0.392 236 W C 0.647 177.143 176.519 -0.038 0.000 0.661 236 W CA 0.657 57.965 57.345 -0.062 0.000 2.021 236 W CB -0.789 28.651 29.460 -0.033 0.000 1.759 236 W HN 1.213 nan 8.180 nan 0.000 0.334 237 G N 1.185 109.938 108.800 -0.079 0.000 2.435 237 G HA2 0.328 4.284 3.960 -0.006 0.000 0.296 237 G HA3 0.328 4.284 3.960 -0.006 0.000 0.296 237 G C -1.739 173.136 174.900 -0.041 0.000 1.240 237 G CA -0.680 44.398 45.100 -0.036 0.000 0.872 237 G HN 0.072 nan 8.290 nan 0.000 0.480 238 Q N -0.645 119.178 119.800 0.039 0.000 2.345 238 Q HA 0.552 4.888 4.340 -0.006 0.000 0.275 238 Q C -0.936 175.206 176.000 0.237 0.000 1.063 238 Q CA -0.823 55.041 55.803 0.101 0.000 0.819 238 Q CB 3.365 32.119 28.738 0.026 0.000 1.356 238 Q HN 0.549 nan 8.270 nan 0.000 0.418 239 R N 2.746 123.378 120.500 0.221 0.000 2.387 239 R HA 0.651 4.988 4.340 -0.006 0.000 0.314 239 R C -1.460 174.969 176.300 0.216 0.000 0.958 239 R CA -0.193 56.005 56.100 0.163 0.000 0.846 239 R CB 0.647 30.964 30.300 0.028 0.000 1.147 239 R HN 0.586 nan 8.270 nan 0.000 0.447 240 F N -0.638 119.327 119.950 0.024 0.000 2.685 240 F HA 0.569 5.091 4.527 -0.007 0.000 0.315 240 F C -1.426 174.412 175.800 0.064 0.000 1.126 240 F CA -0.967 57.056 58.000 0.037 0.000 0.950 240 F CB 1.873 40.901 39.000 0.048 0.000 1.360 240 F HN 0.173 nan 8.300 nan 0.000 0.469 241 T N 1.524 116.198 114.554 0.199 0.000 2.807 241 T HA 0.352 4.699 4.350 -0.006 0.000 0.279 241 T C -1.862 173.032 174.700 0.324 0.000 0.993 241 T CA -0.376 61.792 62.100 0.114 0.000 0.970 241 T CB 0.948 69.864 68.868 0.079 0.000 0.950 241 T HN 0.656 nan 8.240 nan 0.000 0.441 242 Y N 2.401 122.789 120.300 0.148 0.000 2.387 242 Y HA 0.613 5.160 4.550 -0.005 0.000 0.336 242 Y C -0.063 175.934 175.900 0.161 0.000 1.067 242 Y CA -0.852 57.398 58.100 0.251 0.000 1.114 242 Y CB 1.084 39.698 38.460 0.256 0.000 1.208 242 Y HN 0.652 nan 8.280 nan 0.000 0.458 243 E N 4.664 124.572 120.200 -0.486 0.000 2.292 243 E HA 0.381 4.728 4.350 -0.006 0.000 0.272 243 E C -1.886 174.383 176.600 -0.551 0.000 0.881 243 E CA -0.711 55.466 56.400 -0.373 0.000 0.754 243 E CB 1.581 31.188 29.700 -0.156 0.000 1.201 243 E HN 0.836 nan 8.360 nan 0.000 0.425 244 D N 1.836 122.078 120.400 -0.263 0.000 3.009 244 D HA 0.119 4.756 4.640 -0.006 0.000 0.318 244 D C 0.876 177.179 176.300 0.005 0.000 1.273 244 D CA 0.249 54.198 54.000 -0.085 0.000 1.001 244 D CB -0.165 40.664 40.800 0.048 0.000 1.411 244 D HN 0.400 nan 8.370 nan 0.000 0.577 245 Q N -0.328 119.503 119.800 0.051 0.000 2.297 245 Q HA -0.089 4.247 4.340 -0.006 0.000 0.208 245 Q C 0.989 177.014 176.000 0.042 0.000 0.981 245 Q CA 2.279 58.106 55.803 0.039 0.000 0.876 245 Q CB -1.013 27.755 28.738 0.051 0.000 0.921 245 Q HN 0.542 nan 8.270 nan 0.000 0.446 246 D N -1.457 118.983 120.400 0.065 0.000 2.339 246 D HA 0.382 5.019 4.640 -0.006 0.000 0.217 246 D C 1.077 177.411 176.300 0.057 0.000 1.050 246 D CA 1.096 55.134 54.000 0.064 0.000 0.856 246 D CB 0.784 41.635 40.800 0.085 0.000 0.922 246 D HN 0.664 nan 8.370 nan 0.000 0.518 247 G N 0.364 109.192 108.800 0.047 0.000 2.297 247 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.209 247 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.209 247 G C -1.070 173.858 174.900 0.047 0.000 1.267 247 G CA -1.049 44.073 45.100 0.036 0.000 1.127 247 G HN 0.111 nan 8.290 nan 0.000 0.498 248 R N -0.765 119.768 120.500 0.055 0.000 2.711 248 R HA 0.708 5.044 4.340 -0.006 0.000 0.284 248 R C -0.644 175.719 176.300 0.105 0.000 0.968 248 R CA -0.822 55.324 56.100 0.076 0.000 0.924 248 R CB 1.870 32.192 30.300 0.037 0.000 1.162 248 R HN 0.418 nan 8.270 nan 0.000 0.465 249 I N 1.686 122.349 120.570 0.155 0.000 2.390 249 I HA 0.202 4.368 4.170 -0.006 0.000 0.283 249 I C -0.288 175.845 176.117 0.027 0.000 1.016 249 I CA -0.353 61.001 61.300 0.089 0.000 1.151 249 I CB 1.866 39.925 38.000 0.100 0.000 1.293 249 I HN 0.467 nan 8.210 nan 0.000 0.458 250 S N 4.400 120.094 115.700 -0.010 0.000 2.584 250 S HA 0.139 4.606 4.470 -0.006 0.000 0.273 250 S C 0.054 174.598 174.600 -0.095 0.000 1.311 250 S CA -0.363 57.812 58.200 -0.041 0.000 1.034 250 S CB 0.598 63.783 63.200 -0.024 0.000 0.939 250 S HN 0.686 nan 8.310 nan 0.000 0.513 251 D N 0.967 121.296 120.400 -0.117 0.000 2.697 251 D HA -0.154 4.482 4.640 -0.006 0.000 0.235 251 D C -0.397 175.782 176.300 -0.202 0.000 1.167 251 D CA 0.582 54.498 54.000 -0.139 0.000 0.656 251 D CB -1.325 39.423 40.800 -0.086 0.000 1.025 251 D HN 0.378 nan 8.370 nan 0.000 0.419 252 L N 0.092 121.072 121.223 -0.406 0.000 2.464 252 L HA 0.242 4.578 4.340 -0.006 0.000 0.264 252 L C 1.163 177.812 176.870 -0.369 0.000 1.199 252 L CA 0.340 54.894 54.840 -0.477 0.000 0.818 252 L CB 0.594 42.128 42.059 -0.875 0.000 1.102 252 L HN -0.039 nan 8.230 nan 0.000 0.473 253 E N 0.722 120.837 120.200 -0.142 0.000 2.272 253 E HA 0.551 4.897 4.350 -0.006 0.000 0.269 253 E C -1.541 175.123 176.600 0.108 0.000 0.877 253 E CA -0.532 55.892 56.400 0.041 0.000 0.755 253 E CB 3.166 32.907 29.700 0.069 0.000 1.192 253 E HN 0.223 nan 8.360 nan 0.000 0.422 254 V N 3.671 123.689 119.914 0.174 0.000 2.686 254 V HA 0.405 4.521 4.120 -0.006 0.000 0.306 254 V C -2.446 173.675 176.094 0.046 0.000 1.065 254 V CA -2.273 60.102 62.300 0.125 0.000 0.894 254 V CB 2.372 34.290 31.823 0.159 0.000 1.004 254 V HN 0.539 nan 8.190 nan 0.000 0.424 255 P HA 0.222 nan 4.420 nan 0.000 0.228 255 P C -0.738 176.612 177.300 0.083 0.000 1.748 255 P CA 0.196 63.369 63.100 0.121 0.000 0.909 255 P CB -0.339 31.444 31.700 0.137 0.000 1.882 256 L N 0.737 121.885 121.223 -0.124 0.000 2.438 256 L HA 0.412 4.748 4.340 -0.006 0.000 0.270 256 L C 0.341 177.056 176.870 -0.259 0.000 0.972 256 L CA -1.174 53.491 54.840 -0.291 0.000 0.831 256 L CB 2.823 44.458 42.059 -0.705 0.000 1.273 256 L HN -0.120 nan 8.230 nan 0.000 0.405 257 V N -0.001 119.770 119.914 -0.239 0.000 3.096 257 V HA 1.061 5.177 4.120 -0.006 0.000 0.319 257 V C 0.151 176.025 176.094 -0.367 0.000 1.082 257 V CA -0.086 62.033 62.300 -0.302 0.000 1.022 257 V CB 1.560 33.163 31.823 -0.367 0.000 1.103 257 V HN 0.991 nan 8.190 nan 0.000 0.455 258 G N 2.202 110.765 108.800 -0.395 0.000 3.363 258 G HA2 -0.059 3.897 3.960 -0.006 0.000 0.685 258 G HA3 -0.059 3.897 3.960 -0.006 0.000 0.685 258 G C -0.105 174.391 174.900 -0.673 0.000 1.199 258 G CA 0.083 44.822 45.100 -0.601 0.000 0.946 258 G HN 1.382 nan 8.290 nan 0.000 0.558 259 D N 1.753 121.903 120.400 -0.416 0.000 2.116 259 D HA -0.293 4.344 4.640 -0.006 0.000 0.193 259 D C 2.018 178.154 176.300 -0.273 0.000 0.998 259 D CA 2.358 56.207 54.000 -0.251 0.000 0.836 259 D CB -0.561 40.195 40.800 -0.074 0.000 0.951 259 D HN 0.941 nan 8.370 nan 0.000 0.449 260 Y N 0.189 120.435 120.300 -0.089 0.000 2.403 260 Y HA -0.002 4.544 4.550 -0.007 0.000 0.291 260 Y C 2.197 177.998 175.900 -0.165 0.000 1.143 260 Y CA 0.651 58.688 58.100 -0.105 0.000 1.257 260 Y CB -0.770 37.647 38.460 -0.072 0.000 0.984 260 Y HN -0.131 nan 8.280 nan 0.000 0.550 261 Q N 1.070 120.534 119.800 -0.561 0.000 2.369 261 Q HA -0.133 4.203 4.340 -0.006 0.000 0.206 261 Q C 1.839 177.597 176.000 -0.403 0.000 0.963 261 Q CA 1.109 56.660 55.803 -0.420 0.000 0.894 261 Q CB -0.178 28.220 28.738 -0.566 0.000 0.965 261 Q HN 0.767 nan 8.270 nan 0.000 0.475 262 Q N 0.143 119.708 119.800 -0.391 0.000 2.046 262 Q HA -0.122 4.214 4.340 -0.006 0.000 0.200 262 Q C 2.169 177.965 176.000 -0.340 0.000 0.975 262 Q CA 1.068 56.617 55.803 -0.423 0.000 0.836 262 Q CB -0.159 28.428 28.738 -0.250 0.000 0.896 262 Q HN 0.225 nan 8.270 nan 0.000 0.428 263 R N 0.751 121.023 120.500 -0.381 0.000 2.081 263 R HA -0.142 4.194 4.340 -0.006 0.000 0.235 263 R C 1.594 177.659 176.300 -0.391 0.000 1.131 263 R CA 1.482 57.124 56.100 -0.763 0.000 0.960 263 R CB -0.073 29.783 30.300 -0.740 0.000 0.856 263 R HN 0.270 nan 8.270 nan 0.000 0.436 264 N N 0.267 118.841 118.700 -0.211 0.000 2.166 264 N HA -0.142 4.595 4.740 -0.006 0.000 0.186 264 N C 1.696 177.179 175.510 -0.045 0.000 1.019 264 N CA 1.303 54.304 53.050 -0.082 0.000 0.856 264 N CB -0.146 38.322 38.487 -0.033 0.000 0.993 264 N HN 0.256 nan 8.380 nan 0.000 0.426 265 M N 0.534 120.061 119.600 -0.123 0.000 2.200 265 M HA 0.089 4.566 4.480 -0.006 0.000 0.265 265 M C 2.143 178.496 176.300 0.088 0.000 1.066 265 M CA 0.554 55.828 55.300 -0.044 0.000 1.127 265 M CB -1.213 31.262 32.600 -0.208 0.000 1.379 265 M HN 0.070 nan 8.290 nan 0.000 0.420 266 A N 0.471 123.374 122.820 0.139 0.000 1.898 266 A HA -0.106 4.211 4.320 -0.006 0.000 0.216 266 A C 2.265 180.084 177.584 0.392 0.000 1.181 266 A CA 1.231 53.566 52.037 0.496 0.000 0.620 266 A CB -0.802 18.649 19.000 0.751 0.000 0.819 266 A HN 0.431 nan 8.150 nan 0.000 0.442 267 I N -0.245 120.501 120.570 0.293 0.000 2.226 267 I HA -0.304 3.863 4.170 -0.006 0.000 0.245 267 I C 2.988 179.130 176.117 0.041 0.000 1.100 267 I CA 1.052 62.466 61.300 0.190 0.000 1.374 267 I CB -0.346 37.764 38.000 0.185 0.000 1.057 267 I HN 0.378 nan 8.210 nan 0.000 0.413 268 A N 1.164 124.026 122.820 0.069 0.000 1.877 268 A HA -0.193 4.124 4.320 -0.006 0.000 0.216 268 A C 2.283 179.866 177.584 -0.002 0.000 1.186 268 A CA 1.588 53.662 52.037 0.062 0.000 0.620 268 A CB -0.852 18.220 19.000 0.120 0.000 0.822 268 A HN 0.367 nan 8.150 nan 0.000 0.443 269 I N -0.828 119.708 120.570 -0.057 0.000 2.127 269 I HA -0.315 3.851 4.170 -0.006 0.000 0.241 269 I C 2.805 178.785 176.117 -0.228 0.000 1.075 269 I CA 1.973 63.136 61.300 -0.228 0.000 1.334 269 I CB -0.387 37.242 38.000 -0.617 0.000 1.040 269 I HN 0.432 nan 8.210 nan 0.000 0.405 270 Q N 0.811 120.472 119.800 -0.232 0.000 2.084 270 Q HA -0.182 4.154 4.340 -0.006 0.000 0.202 270 Q C 2.083 178.010 176.000 -0.122 0.000 0.978 270 Q CA 2.512 58.171 55.803 -0.240 0.000 0.844 270 Q CB -0.448 27.780 28.738 -0.849 0.000 0.898 270 Q HN 0.412 nan 8.270 nan 0.000 0.426 271 T N 0.223 114.726 114.554 -0.084 0.000 2.746 271 T HA -0.102 4.244 4.350 -0.006 0.000 0.267 271 T C 1.721 176.466 174.700 0.075 0.000 1.039 271 T CA 1.368 63.482 62.100 0.023 0.000 1.142 271 T CB -0.615 68.282 68.868 0.049 0.000 0.866 271 T HN 0.478 nan 8.240 nan 0.000 0.444 272 A N 1.798 124.646 122.820 0.047 0.000 1.902 272 A HA -0.129 4.188 4.320 -0.006 0.000 0.217 272 A C 2.258 179.925 177.584 0.138 0.000 1.181 272 A CA 1.539 53.630 52.037 0.090 0.000 0.623 272 A CB -0.421 18.608 19.000 0.049 0.000 0.818 272 A HN 0.454 nan 8.150 nan 0.000 0.443 273 K N -0.468 119.975 120.400 0.071 0.000 2.057 273 K HA -0.070 4.247 4.320 -0.006 0.000 0.207 273 K C 1.882 178.543 176.600 0.101 0.000 1.049 273 K CA 1.399 57.736 56.287 0.082 0.000 0.931 273 K CB -0.376 32.155 32.500 0.053 0.000 0.714 273 K HN 0.313 nan 8.250 nan 0.000 0.440 274 V N 0.688 120.659 119.914 0.096 0.000 2.295 274 V HA -0.271 3.846 4.120 -0.006 0.000 0.246 274 V C 2.057 178.212 176.094 0.100 0.000 1.049 274 V CA 1.692 64.048 62.300 0.093 0.000 1.024 274 V CB -0.557 31.324 31.823 0.096 0.000 0.648 274 V HN 0.274 nan 8.190 nan 0.000 0.447 275 Y N 1.435 121.764 120.300 0.047 0.000 2.128 275 Y HA -0.278 4.259 4.550 -0.022 0.000 0.284 275 Y C 2.399 178.339 175.900 0.067 0.000 1.154 275 Y CA 1.866 59.990 58.100 0.041 0.000 1.149 275 Y CB -0.565 37.906 38.460 0.018 0.000 0.976 275 Y HN 0.153 nan 8.280 nan 0.000 0.505 276 A N 0.251 123.201 122.820 0.217 0.000 1.902 276 A HA -0.235 4.081 4.320 -0.006 0.000 0.217 276 A C 2.306 179.942 177.584 0.088 0.000 1.181 276 A CA 2.025 54.203 52.037 0.235 0.000 0.623 276 A CB -0.800 18.387 19.000 0.313 0.000 0.818 276 A HN 0.548 nan 8.150 nan 0.000 0.443 277 K N -0.940 119.491 120.400 0.052 0.000 2.057 277 K HA -0.161 4.155 4.320 -0.006 0.000 0.206 277 K C 2.105 178.693 176.600 -0.020 0.000 1.050 277 K CA 1.385 57.686 56.287 0.024 0.000 0.935 277 K CB -0.141 32.380 32.500 0.035 0.000 0.715 277 K HN 0.388 nan 8.250 nan 0.000 0.439 278 Q N -0.212 119.547 119.800 -0.068 0.000 2.291 278 Q HA -0.088 4.248 4.340 -0.006 0.000 0.205 278 Q C 1.557 177.465 176.000 -0.153 0.000 0.970 278 Q CA 1.740 57.481 55.803 -0.103 0.000 0.876 278 Q CB 0.131 28.798 28.738 -0.119 0.000 0.935 278 Q HN 0.529 nan 8.270 nan 0.000 0.455 279 T N -3.632 110.790 114.554 -0.219 0.000 3.092 279 T HA 0.220 4.566 4.350 -0.006 0.000 0.258 279 T C 0.054 174.747 174.700 -0.011 0.000 1.031 279 T CA -0.065 61.922 62.100 -0.188 0.000 0.925 279 T CB 0.355 68.984 68.868 -0.398 0.000 1.036 279 T HN -0.007 nan 8.240 nan 0.000 0.544 280 E N 0.673 120.885 120.200 0.020 0.000 2.297 280 E HA -0.142 4.205 4.350 -0.006 0.000 0.228 280 E C -0.837 175.859 176.600 0.160 0.000 1.213 280 E CA 0.422 56.859 56.400 0.062 0.000 0.712 280 E CB -1.643 28.081 29.700 0.039 0.000 1.202 280 E HN 0.825 nan 8.360 nan 0.000 0.376 281 W N 0.835 122.109 121.300 -0.043 0.000 2.632 281 W HA 0.524 5.195 4.660 0.018 0.000 0.328 281 W C -2.578 173.945 176.519 0.007 0.000 1.044 281 W CA -2.385 54.955 57.345 -0.008 0.000 1.225 281 W CB 1.429 30.902 29.460 0.021 0.000 1.396 281 W HN -0.053 nan 8.180 nan 0.000 0.499 282 P HA 0.169 nan 4.420 nan 0.000 0.276 282 P C -1.225 175.827 177.300 -0.414 0.000 1.230 282 P CA -0.115 62.673 63.100 -0.519 0.000 0.776 282 P CB 0.981 32.332 31.700 -0.582 0.000 0.888 283 L N 3.573 124.718 121.223 -0.130 0.000 2.482 283 L HA 0.473 4.810 4.340 -0.006 0.000 0.269 283 L C -0.303 176.555 176.870 -0.020 0.000 0.967 283 L CA -0.084 54.751 54.840 -0.007 0.000 0.851 283 L CB 1.473 43.595 42.059 0.106 0.000 1.242 283 L HN 0.464 nan 8.230 nan 0.000 0.404 284 T N 1.669 116.208 114.554 -0.024 0.000 2.952 284 T HA 0.611 4.957 4.350 -0.006 0.000 0.286 284 T C -2.230 172.464 174.700 -0.010 0.000 1.024 284 T CA -1.928 60.159 62.100 -0.022 0.000 1.029 284 T CB 1.622 70.469 68.868 -0.035 0.000 1.094 284 T HN 0.388 nan 8.240 nan 0.000 0.515 285 P HA -0.043 nan 4.420 nan 0.000 0.218 285 P C 1.468 178.758 177.300 -0.018 0.000 1.149 285 P CA 0.978 64.071 63.100 -0.012 0.000 0.817 285 P CB 0.051 31.749 31.700 -0.002 0.000 0.785 286 Q N -0.790 119.001 119.800 -0.015 0.000 2.119 286 Q HA -0.138 4.198 4.340 -0.006 0.000 0.201 286 Q C 1.895 177.892 176.000 -0.006 0.000 0.972 286 Q CA 1.560 57.355 55.803 -0.014 0.000 0.847 286 Q CB -0.848 27.881 28.738 -0.014 0.000 0.903 286 Q HN 0.408 nan 8.270 nan 0.000 0.433 287 N N -0.093 118.608 118.700 0.001 0.000 2.084 287 N HA -0.134 4.602 4.740 -0.006 0.000 0.190 287 N C 1.621 177.145 175.510 0.023 0.000 1.030 287 N CA 1.135 54.198 53.050 0.022 0.000 0.849 287 N CB -0.114 38.397 38.487 0.040 0.000 1.012 287 N HN 0.164 nan 8.380 nan 0.000 0.423 288 I N 0.882 121.456 120.570 0.007 0.000 2.179 288 I HA -0.270 3.896 4.170 -0.006 0.000 0.242 288 I C 2.651 178.763 176.117 -0.009 0.000 1.088 288 I CA 1.012 62.309 61.300 -0.004 0.000 1.357 288 I CB -0.245 37.727 38.000 -0.048 0.000 1.051 288 I HN 0.148 nan 8.210 nan 0.000 0.409 289 R N 0.764 121.248 120.500 -0.026 0.000 2.083 289 R HA -0.256 4.080 4.340 -0.006 0.000 0.237 289 R C 2.402 178.692 176.300 -0.017 0.000 1.137 289 R CA 1.976 58.054 56.100 -0.037 0.000 0.951 289 R CB -0.281 29.994 30.300 -0.043 0.000 0.851 289 R HN 0.402 nan 8.270 nan 0.000 0.434 290 Q N -0.734 119.062 119.800 -0.007 0.000 2.084 290 Q HA -0.117 4.220 4.340 -0.006 0.000 0.202 290 Q C 1.901 177.898 176.000 -0.005 0.000 0.978 290 Q CA 1.781 57.581 55.803 -0.004 0.000 0.844 290 Q CB -0.254 28.487 28.738 0.005 0.000 0.898 290 Q HN 0.522 nan 8.270 nan 0.000 0.426 291 G N 1.066 109.879 108.800 0.021 0.000 2.421 291 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.216 291 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.216 291 G C 1.393 176.299 174.900 0.011 0.000 1.171 291 G CA 0.803 45.929 45.100 0.043 0.000 0.775 291 G HN 0.315 nan 8.290 nan 0.000 0.543 292 L N 0.601 121.852 121.223 0.047 0.000 2.046 292 L HA -0.043 4.294 4.340 -0.006 0.000 0.208 292 L C 3.404 180.288 176.870 0.024 0.000 1.077 292 L CA 1.050 55.945 54.840 0.092 0.000 0.747 292 L CB -0.355 41.777 42.059 0.122 0.000 0.896 292 L HN 0.315 nan 8.230 nan 0.000 0.432 293 A N -0.084 122.723 122.820 -0.021 0.000 1.873 293 A HA -0.095 4.222 4.320 -0.006 0.000 0.215 293 A C 2.403 179.906 177.584 -0.134 0.000 1.186 293 A CA 1.531 53.539 52.037 -0.049 0.000 0.616 293 A CB -0.723 18.262 19.000 -0.026 0.000 0.823 293 A HN 0.371 nan 8.150 nan 0.000 0.442 294 A N 0.290 123.021 122.820 -0.148 0.000 2.209 294 A HA 0.249 4.565 4.320 -0.006 0.000 0.212 294 A C 1.573 178.891 177.584 -0.444 0.000 1.158 294 A CA 0.919 52.840 52.037 -0.194 0.000 0.742 294 A CB -0.926 18.007 19.000 -0.112 0.000 0.790 294 A HN 0.822 nan 8.150 nan 0.000 0.472 295 S N -0.311 115.009 115.700 -0.633 0.000 2.600 295 S HA 0.422 4.888 4.470 -0.006 0.000 0.265 295 S C -0.208 173.882 174.600 -0.850 0.000 1.325 295 S CA -0.181 57.329 58.200 -1.149 0.000 1.002 295 S CB 0.589 63.418 63.200 -0.618 0.000 0.921 295 S HN 0.455 nan 8.310 nan 0.000 0.554 296 H N -0.346 118.255 119.070 -0.782 0.000 3.046 296 H HA 0.334 4.886 4.556 -0.006 0.000 0.363 296 H C -1.875 172.955 175.328 -0.829 0.000 1.203 296 H CA -0.612 55.150 56.048 -0.478 0.000 1.169 296 H CB 1.274 30.941 29.762 -0.157 0.000 1.851 296 H HN 0.855 nan 8.280 nan 0.000 0.546 297 W N 3.858 125.299 121.300 0.235 0.000 2.453 297 W HA 0.374 5.031 4.660 -0.005 0.000 0.310 297 W C -2.494 174.110 176.519 0.141 0.000 1.000 297 W CA -1.935 55.514 57.345 0.172 0.000 1.367 297 W CB 0.754 30.302 29.460 0.148 0.000 1.269 297 W HN 0.256 nan 8.180 nan 0.000 0.418 298 P HA 0.275 nan 4.420 nan 0.000 0.280 298 P C 0.643 178.025 177.300 0.136 0.000 1.244 298 P CA 0.594 63.776 63.100 0.137 0.000 0.784 298 P CB 1.845 33.593 31.700 0.081 0.000 0.913 299 A N 2.718 125.596 122.820 0.095 0.000 3.153 299 A HA -0.246 4.070 4.320 -0.006 0.000 0.265 299 A C 0.571 178.221 177.584 0.110 0.000 1.212 299 A CA 1.632 53.711 52.037 0.069 0.000 1.018 299 A CB -2.468 16.551 19.000 0.031 0.000 1.130 299 A HN 0.792 nan 8.150 nan 0.000 0.873 300 R N -1.275 119.331 120.500 0.176 0.000 2.335 300 R HA 0.676 5.012 4.340 -0.006 0.000 0.302 300 R C 0.456 176.890 176.300 0.223 0.000 1.147 300 R CA -0.381 55.838 56.100 0.197 0.000 1.111 300 R CB 0.902 31.344 30.300 0.236 0.000 1.122 300 R HN 0.994 nan 8.270 nan 0.000 0.557 301 L N 1.348 122.699 121.223 0.214 0.000 3.634 301 L HA -0.205 4.132 4.340 -0.006 0.000 0.423 301 L C -0.531 176.584 176.870 0.410 0.000 1.253 301 L CA 1.355 56.370 54.840 0.292 0.000 0.885 301 L CB -1.151 41.056 42.059 0.246 0.000 1.789 301 L HN 1.001 nan 8.230 nan 0.000 0.904 302 E N 0.899 121.244 120.200 0.242 0.000 2.200 302 E HA 0.169 4.515 4.350 -0.006 0.000 0.283 302 E C 0.324 176.876 176.600 -0.080 0.000 1.015 302 E CA -0.668 55.805 56.400 0.121 0.000 0.819 302 E CB 0.814 30.565 29.700 0.085 0.000 1.081 302 E HN 0.318 nan 8.360 nan 0.000 0.397 303 K N 6.987 127.127 120.400 -0.432 0.000 2.142 303 K HA 0.118 4.434 4.320 -0.006 0.000 0.250 303 K C 1.095 177.483 176.600 -0.354 0.000 1.148 303 K CA -0.185 55.730 56.287 -0.619 0.000 1.040 303 K CB -0.240 31.438 32.500 -1.369 0.000 1.569 303 K HN 0.666 nan 8.250 nan 0.000 0.361 304 I N -0.930 119.520 120.570 -0.201 0.000 3.083 304 I HA -0.010 4.157 4.170 -0.006 0.000 0.273 304 I C 0.386 176.428 176.117 -0.124 0.000 1.297 304 I CA -0.015 61.201 61.300 -0.141 0.000 1.452 304 I CB 0.020 37.965 38.000 -0.092 0.000 1.078 304 I HN 0.242 nan 8.210 nan 0.000 0.484 305 S N -0.345 115.271 115.700 -0.140 0.000 2.547 305 S HA 0.303 4.769 4.470 -0.006 0.000 0.270 305 S C -0.390 174.148 174.600 -0.105 0.000 1.150 305 S CA -0.570 57.571 58.200 -0.098 0.000 0.850 305 S CB 2.025 65.194 63.200 -0.052 0.000 1.118 305 S HN 0.213 nan 8.310 nan 0.000 0.461 306 D N 0.987 121.343 120.400 -0.073 0.000 2.394 306 D HA 0.288 4.925 4.640 -0.006 0.000 0.226 306 D C -0.264 176.028 176.300 -0.014 0.000 0.990 306 D CA 0.905 54.874 54.000 -0.052 0.000 0.902 306 D CB 0.670 41.441 40.800 -0.048 0.000 1.038 306 D HN 0.511 nan 8.370 nan 0.000 0.499 307 T N 2.451 116.999 114.554 -0.010 0.000 3.078 307 T HA 0.338 4.684 4.350 -0.006 0.000 0.328 307 T C -2.460 172.244 174.700 0.006 0.000 0.987 307 T CA -1.121 60.982 62.100 0.005 0.000 1.049 307 T CB 2.036 70.908 68.868 0.007 0.000 1.011 307 T HN -0.018 nan 8.240 nan 0.000 0.463 308 P HA 0.299 nan 4.420 nan 0.000 0.272 308 P C -0.519 176.787 177.300 0.010 0.000 1.240 308 P CA -0.718 62.393 63.100 0.018 0.000 0.791 308 P CB 1.269 32.983 31.700 0.023 0.000 0.978 309 L N 2.111 123.348 121.223 0.023 0.000 2.283 309 L HA 0.347 4.684 4.340 -0.006 0.000 0.287 309 L C -0.296 176.580 176.870 0.009 0.000 1.073 309 L CA -0.347 54.507 54.840 0.024 0.000 0.822 309 L CB -0.299 41.819 42.059 0.099 0.000 1.186 309 L HN 0.253 nan 8.230 nan 0.000 0.436 310 I N 5.089 125.642 120.570 -0.027 0.000 2.465 310 I HA 0.448 4.615 4.170 -0.006 0.000 0.291 310 I C -0.803 175.277 176.117 -0.062 0.000 1.014 310 I CA -0.763 60.519 61.300 -0.030 0.000 1.093 310 I CB 2.153 40.141 38.000 -0.019 0.000 1.267 310 I HN 0.181 nan 8.210 nan 0.000 0.431 311 V N 6.429 126.328 119.914 -0.024 0.000 2.656 311 V HA 0.538 4.655 4.120 -0.006 0.000 0.307 311 V C -0.289 175.808 176.094 0.005 0.000 1.051 311 V CA -0.648 61.653 62.300 0.002 0.000 0.893 311 V CB 2.167 34.087 31.823 0.162 0.000 0.999 311 V HN 0.605 nan 8.190 nan 0.000 0.426 312 I N 0.195 120.766 120.570 0.001 0.000 2.530 312 I HA 0.798 4.965 4.170 -0.006 0.000 0.297 312 I C -0.935 175.206 176.117 0.039 0.000 1.011 312 I CA -0.216 61.073 61.300 -0.018 0.000 1.107 312 I CB 2.163 40.117 38.000 -0.076 0.000 1.285 312 I HN 0.591 nan 8.210 nan 0.000 0.436 313 D N 3.261 123.682 120.400 0.034 0.000 2.857 313 D HA 0.341 4.978 4.640 -0.006 0.000 0.227 313 D C -0.045 176.287 176.300 0.053 0.000 1.192 313 D CA -0.610 53.435 54.000 0.074 0.000 0.857 313 D CB 2.797 43.660 40.800 0.105 0.000 1.645 313 D HN 0.902 nan 8.370 nan 0.000 0.482 314 G N 1.098 109.940 108.800 0.069 0.000 3.448 314 G HA2 0.370 4.327 3.960 -0.006 0.000 0.261 314 G HA3 0.370 4.327 3.960 -0.006 0.000 0.261 314 G C 0.570 175.520 174.900 0.084 0.000 1.173 314 G CA 0.067 45.199 45.100 0.054 0.000 0.835 314 G HN 0.565 nan 8.290 nan 0.000 0.534 315 A N 0.537 123.416 122.820 0.098 0.000 2.550 315 A HA 0.192 4.508 4.320 -0.006 0.000 0.263 315 A C 0.929 178.590 177.584 0.128 0.000 1.065 315 A CA 0.552 52.650 52.037 0.102 0.000 0.786 315 A CB 0.002 19.061 19.000 0.098 0.000 0.985 315 A HN 0.555 nan 8.150 nan 0.000 0.518 316 H N 2.580 121.643 119.070 -0.013 0.000 2.393 316 H HA 0.104 4.657 4.556 -0.005 0.000 0.307 316 H C 0.909 176.217 175.328 -0.034 0.000 1.038 316 H CA 1.272 57.306 56.048 -0.024 0.000 1.351 316 H CB 0.181 29.920 29.762 -0.039 0.000 1.464 316 H HN 0.813 nan 8.280 nan 0.000 0.575 317 N N 0.880 119.545 118.700 -0.060 0.000 2.478 317 N HA 0.145 4.882 4.740 -0.006 0.000 0.275 317 N C -1.905 173.559 175.510 -0.077 0.000 1.221 317 N CA -1.609 51.364 53.050 -0.128 0.000 0.979 317 N CB 0.237 38.663 38.487 -0.102 0.000 1.202 317 N HN -0.004 nan 8.380 nan 0.000 0.564 318 P HA -0.150 nan 4.420 nan 0.000 0.216 318 P C 0.244 177.530 177.300 -0.024 0.000 1.153 318 P CA 1.341 64.420 63.100 -0.035 0.000 0.848 318 P CB 0.180 31.859 31.700 -0.034 0.000 0.787 319 D N 0.044 120.412 120.400 -0.054 0.000 2.133 319 D HA -0.132 4.505 4.640 -0.006 0.000 0.195 319 D C 2.249 178.506 176.300 -0.072 0.000 0.997 319 D CA 1.864 55.824 54.000 -0.066 0.000 0.840 319 D CB -0.647 40.072 40.800 -0.136 0.000 0.947 319 D HN 0.246 nan 8.370 nan 0.000 0.452 320 G N 1.199 109.925 108.800 -0.123 0.000 2.395 320 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.214 320 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.214 320 G C 1.753 176.707 174.900 0.091 0.000 1.177 320 G CA 0.878 45.944 45.100 -0.058 0.000 0.794 320 G HN 0.359 nan 8.290 nan 0.000 0.532 321 I N -0.517 120.088 120.570 0.058 0.000 2.315 321 I HA -0.023 4.144 4.170 -0.006 0.000 0.248 321 I C 1.894 178.075 176.117 0.106 0.000 1.117 321 I CA 1.560 62.912 61.300 0.087 0.000 1.404 321 I CB -0.447 37.589 38.000 0.061 0.000 1.071 321 I HN -0.066 nan 8.210 nan 0.000 0.419 322 N N 1.529 120.277 118.700 0.079 0.000 2.270 322 N HA -0.033 4.703 4.740 -0.006 0.000 0.181 322 N C 1.952 177.524 175.510 0.103 0.000 1.016 322 N CA 1.476 54.572 53.050 0.077 0.000 0.870 322 N CB -0.440 38.074 38.487 0.045 0.000 0.979 322 N HN 0.639 nan 8.380 nan 0.000 0.431 323 G N 1.123 110.008 108.800 0.143 0.000 2.443 323 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.219 323 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.219 323 G C 1.599 176.584 174.900 0.142 0.000 1.131 323 G CA 0.265 45.474 45.100 0.181 0.000 0.775 323 G HN 0.208 nan 8.290 nan 0.000 0.547 324 L N 0.761 122.080 121.223 0.161 0.000 2.007 324 L HA 0.203 4.540 4.340 -0.006 0.000 0.205 324 L C 2.661 179.646 176.870 0.191 0.000 1.073 324 L CA 1.254 56.188 54.840 0.157 0.000 0.744 324 L CB -0.645 41.508 42.059 0.158 0.000 0.898 324 L HN 0.201 nan 8.230 nan 0.000 0.435 325 I N -0.354 120.349 120.570 0.221 0.000 2.145 325 I HA -0.374 3.792 4.170 -0.006 0.000 0.244 325 I C 2.253 178.494 176.117 0.206 0.000 1.075 325 I CA 2.015 63.493 61.300 0.296 0.000 1.332 325 I CB -0.854 37.239 38.000 0.156 0.000 1.033 325 I HN 0.354 nan 8.210 nan 0.000 0.410 326 T N 0.413 115.037 114.554 0.118 0.000 2.821 326 T HA -0.076 4.271 4.350 -0.006 0.000 0.267 326 T C 1.943 176.679 174.700 0.060 0.000 1.046 326 T CA 1.374 63.516 62.100 0.070 0.000 1.139 326 T CB -0.147 68.748 68.868 0.043 0.000 0.871 326 T HN 0.502 nan 8.240 nan 0.000 0.454 327 A N 0.869 123.724 122.820 0.058 0.000 1.930 327 A HA 0.120 4.437 4.320 -0.006 0.000 0.215 327 A C 2.106 179.712 177.584 0.038 0.000 1.176 327 A CA 0.760 52.789 52.037 -0.012 0.000 0.632 327 A CB -0.555 18.409 19.000 -0.061 0.000 0.819 327 A HN 0.311 nan 8.150 nan 0.000 0.445 328 L N 0.214 121.551 121.223 0.190 0.000 1.994 328 L HA -0.152 4.185 4.340 -0.006 0.000 0.208 328 L C 2.372 179.482 176.870 0.399 0.000 1.071 328 L CA 1.771 56.843 54.840 0.387 0.000 0.745 328 L CB -0.795 41.511 42.059 0.413 0.000 0.892 328 L HN 0.253 nan 8.230 nan 0.000 0.431 329 K N -0.634 119.949 120.400 0.305 0.000 2.044 329 K HA -0.255 4.062 4.320 -0.006 0.000 0.210 329 K C 2.099 178.771 176.600 0.120 0.000 1.049 329 K CA 1.741 58.151 56.287 0.206 0.000 0.927 329 K CB -0.369 32.192 32.500 0.102 0.000 0.713 329 K HN 0.377 nan 8.250 nan 0.000 0.443 330 Q N 0.717 120.547 119.800 0.050 0.000 2.046 330 Q HA -0.091 4.245 4.340 -0.006 0.000 0.200 330 Q C 2.063 178.014 176.000 -0.081 0.000 0.975 330 Q CA 1.224 57.015 55.803 -0.020 0.000 0.836 330 Q CB -0.120 28.584 28.738 -0.057 0.000 0.896 330 Q HN 0.122 nan 8.270 nan 0.000 0.428 331 L N -0.884 120.248 121.223 -0.153 0.000 2.093 331 L HA 0.069 4.406 4.340 -0.006 0.000 0.208 331 L C -0.046 176.536 176.870 -0.480 0.000 1.085 331 L CA 1.068 55.653 54.840 -0.425 0.000 0.755 331 L CB 0.021 41.647 42.059 -0.722 0.000 0.904 331 L HN 0.117 nan 8.230 nan 0.000 0.435 332 F N -1.998 117.971 119.950 0.032 0.000 2.493 332 F HA 0.273 4.796 4.527 -0.006 0.000 0.329 332 F C 1.052 176.899 175.800 0.078 0.000 1.126 332 F CA -0.440 57.602 58.000 0.070 0.000 0.937 332 F CB 1.417 40.471 39.000 0.090 0.000 1.146 332 F HN -0.203 nan 8.300 nan 0.000 0.442 333 S N 0.409 116.245 115.700 0.227 0.000 2.511 333 S HA 0.129 4.595 4.470 -0.006 0.000 0.214 333 S C 0.222 174.912 174.600 0.150 0.000 0.997 333 S CA -0.335 57.956 58.200 0.151 0.000 0.908 333 S CB -0.306 62.948 63.200 0.091 0.000 0.803 333 S HN 0.674 nan 8.310 nan 0.000 0.504 334 Q N 1.025 120.937 119.800 0.187 0.000 2.195 334 Q HA 0.728 5.064 4.340 -0.006 0.000 0.250 334 Q C -3.157 172.919 176.000 0.127 0.000 0.988 334 Q CA -2.337 53.550 55.803 0.141 0.000 0.911 334 Q CB -0.823 27.994 28.738 0.131 0.000 1.258 334 Q HN -0.048 nan 8.270 nan 0.000 0.475 335 P HA 0.087 nan 4.420 nan 0.000 0.265 335 P C -0.938 176.350 177.300 -0.020 0.000 1.193 335 P CA 0.232 63.360 63.100 0.047 0.000 0.765 335 P CB 0.238 31.957 31.700 0.032 0.000 0.823 336 I N -1.733 118.793 120.570 -0.074 0.000 3.174 336 I HA 0.644 4.810 4.170 -0.006 0.000 0.313 336 I C -0.951 175.047 176.117 -0.198 0.000 1.155 336 I CA -0.825 60.340 61.300 -0.226 0.000 0.977 336 I CB 2.566 40.245 38.000 -0.534 0.000 1.248 336 I HN 0.013 nan 8.210 nan 0.000 0.453 337 T N 2.460 116.880 114.554 -0.222 0.000 2.823 337 T HA 0.619 4.966 4.350 -0.006 0.000 0.279 337 T C -0.608 173.962 174.700 -0.216 0.000 0.998 337 T CA -0.438 61.548 62.100 -0.190 0.000 0.994 337 T CB 1.871 70.677 68.868 -0.103 0.000 0.960 337 T HN 0.414 nan 8.240 nan 0.000 0.448 338 V N 4.539 124.341 119.914 -0.188 0.000 2.487 338 V HA 0.494 4.610 4.120 -0.006 0.000 0.298 338 V C -0.357 175.732 176.094 -0.007 0.000 1.028 338 V CA -0.780 61.434 62.300 -0.143 0.000 0.860 338 V CB 1.579 33.304 31.823 -0.163 0.000 0.991 338 V HN 0.797 nan 8.190 nan 0.000 0.427 339 I N 4.550 125.151 120.570 0.052 0.000 2.330 339 I HA 0.643 4.809 4.170 -0.006 0.000 0.286 339 I C 0.326 176.502 176.117 0.098 0.000 1.025 339 I CA -0.323 61.065 61.300 0.147 0.000 1.197 339 I CB 1.455 39.569 38.000 0.190 0.000 1.358 339 I HN 0.675 nan 8.210 nan 0.000 0.467 340 A N 5.190 128.074 122.820 0.107 0.000 2.287 340 A HA 0.844 5.161 4.320 -0.006 0.000 0.317 340 A C 0.102 177.742 177.584 0.094 0.000 1.220 340 A CA -0.380 51.708 52.037 0.085 0.000 0.835 340 A CB 1.048 20.095 19.000 0.077 0.000 1.180 340 A HN 0.755 nan 8.150 nan 0.000 0.500 351 M N 0.224 119.813 119.600 -0.019 0.000 2.686 351 M HA 0.066 4.542 4.480 -0.006 0.000 0.246 351 M C 2.071 178.381 176.300 0.016 0.000 1.096 351 M CA 1.337 56.633 55.300 -0.007 0.000 1.076 351 M CB -0.067 32.525 32.600 -0.014 0.000 1.504 351 M HN 0.742 nan 8.290 nan 0.000 0.524 352 A N 0.150 122.980 122.820 0.017 0.000 1.873 352 A HA -0.167 4.149 4.320 -0.006 0.000 0.215 352 A C 2.064 179.665 177.584 0.029 0.000 1.186 352 A CA 1.644 53.700 52.037 0.032 0.000 0.616 352 A CB -0.527 18.491 19.000 0.029 0.000 0.823 352 A HN 0.368 nan 8.150 nan 0.000 0.442 353 D N -0.475 119.933 120.400 0.013 0.000 2.182 353 D HA -0.157 4.480 4.640 -0.006 0.000 0.201 353 D C 2.372 178.669 176.300 -0.005 0.000 0.986 353 D CA 1.694 55.696 54.000 0.003 0.000 0.847 353 D CB -0.051 40.747 40.800 -0.004 0.000 0.942 353 D HN 0.475 nan 8.370 nan 0.000 0.467 354 R N 0.391 120.890 120.500 -0.001 0.000 2.235 354 R HA 0.032 4.369 4.340 -0.006 0.000 0.213 354 R C 2.380 178.672 176.300 -0.014 0.000 1.059 354 R CA 0.548 56.640 56.100 -0.014 0.000 0.997 354 R CB -1.051 29.249 30.300 -0.001 0.000 0.884 354 R HN 0.265 nan 8.270 nan 0.000 0.462 355 L N 0.233 121.481 121.223 0.042 0.000 2.145 355 L HA -0.026 4.311 4.340 -0.006 0.000 0.201 355 L C 3.073 179.995 176.870 0.086 0.000 1.075 355 L CA 1.619 56.538 54.840 0.131 0.000 0.773 355 L CB -0.468 41.701 42.059 0.184 0.000 0.936 355 L HN 0.533 nan 8.230 nan 0.000 0.451 356 T N -2.054 112.528 114.554 0.046 0.000 2.881 356 T HA -0.101 4.246 4.350 -0.006 0.000 0.270 356 T C 1.723 176.407 174.700 -0.026 0.000 1.068 356 T CA 1.069 63.182 62.100 0.023 0.000 1.131 356 T CB -0.170 68.708 68.868 0.016 0.000 0.871 356 T HN 0.284 nan 8.240 nan 0.000 0.479 357 A N 0.621 123.404 122.820 -0.061 0.000 2.081 357 A HA 0.731 5.048 4.320 -0.006 0.000 0.214 357 A C 2.541 180.017 177.584 -0.180 0.000 1.158 357 A CA 0.871 52.853 52.037 -0.091 0.000 0.724 357 A CB -0.684 18.271 19.000 -0.075 0.000 0.826 357 A HN 0.689 nan 8.150 nan 0.000 0.463 358 A N -1.137 121.498 122.820 -0.309 0.000 1.997 358 A HA 0.533 4.850 4.320 -0.006 0.000 0.212 358 A C 0.403 177.428 177.584 -0.931 0.000 1.178 358 A CA 0.302 51.929 52.037 -0.684 0.000 0.698 358 A CB -0.041 18.372 19.000 -0.977 0.000 0.842 358 A HN 0.361 nan 8.150 nan 0.000 0.458 359 F N -1.136 118.797 119.950 -0.029 0.000 2.563 359 F HA 0.357 4.881 4.527 -0.006 0.000 0.316 359 F C 1.638 177.401 175.800 -0.061 0.000 1.076 359 F CA -0.249 57.722 58.000 -0.048 0.000 0.921 359 F CB 1.837 40.798 39.000 -0.064 0.000 1.209 359 F HN 0.105 nan 8.300 nan 0.000 0.462 360 S N -0.068 115.711 115.700 0.132 0.000 2.363 360 S HA -0.098 4.369 4.470 -0.006 0.000 0.218 360 S C 0.670 175.255 174.600 -0.025 0.000 1.035 360 S CA 1.132 59.351 58.200 0.032 0.000 1.043 360 S CB -0.702 62.510 63.200 0.020 0.000 0.986 360 S HN 0.583 nan 8.310 nan 0.000 0.423 361 T N 2.504 117.012 114.554 -0.076 0.000 2.753 361 T HA 0.650 4.997 4.350 -0.006 0.000 0.297 361 T C -0.979 173.554 174.700 -0.277 0.000 0.981 361 T CA -0.499 61.460 62.100 -0.236 0.000 0.956 361 T CB 1.354 70.037 68.868 -0.307 0.000 0.936 361 T HN 0.165 nan 8.240 nan 0.000 0.463 362 V N 4.949 124.697 119.914 -0.276 0.000 2.443 362 V HA 0.395 4.511 4.120 -0.006 0.000 0.293 362 V C -1.046 174.971 176.094 -0.130 0.000 1.021 362 V CA -1.006 61.203 62.300 -0.152 0.000 0.848 362 V CB 0.890 32.716 31.823 0.005 0.000 0.998 362 V HN 0.854 nan 8.190 nan 0.000 0.424 363 Y N 4.831 125.155 120.300 0.041 0.000 2.361 363 Y HA 0.656 5.202 4.550 -0.006 0.000 0.332 363 Y C 0.077 176.007 175.900 0.050 0.000 1.101 363 Y CA -1.018 57.108 58.100 0.043 0.000 1.137 363 Y CB 1.871 40.359 38.460 0.046 0.000 1.207 363 Y HN 0.408 nan 8.280 nan 0.000 0.463 364 L N 5.331 126.691 121.223 0.229 0.000 2.298 364 L HA 0.651 4.987 4.340 -0.006 0.000 0.284 364 L C -0.580 176.361 176.870 0.118 0.000 1.013 364 L CA -0.939 53.986 54.840 0.142 0.000 0.824 364 L CB 1.183 43.305 42.059 0.104 0.000 1.221 364 L HN 0.431 nan 8.230 nan 0.000 0.418 365 V N 1.428 121.413 119.914 0.117 0.000 3.141 365 V HA 0.762 4.878 4.120 -0.006 0.000 0.312 365 V C -2.608 173.547 176.094 0.103 0.000 1.157 365 V CA -2.046 60.318 62.300 0.107 0.000 1.041 365 V CB 1.979 33.888 31.823 0.144 0.000 1.071 365 V HN 0.528 nan 8.190 nan 0.000 0.441 366 P HA 0.300 nan 4.420 nan 0.000 0.276 366 P C -0.484 176.888 177.300 0.118 0.000 1.244 366 P CA -0.208 62.943 63.100 0.085 0.000 0.801 366 P CB 1.389 33.127 31.700 0.063 0.000 1.006 367 V N 4.904 124.873 119.914 0.091 0.000 2.439 367 V HA 0.023 4.140 4.120 -0.006 0.000 0.271 367 V C -1.046 175.124 176.094 0.127 0.000 1.040 367 V CA -0.909 61.458 62.300 0.111 0.000 1.002 367 V CB 0.146 32.002 31.823 0.055 0.000 1.000 367 V HN 0.559 nan 8.190 nan 0.000 0.477 368 P HA -0.214 nan 4.420 nan 0.000 0.225 368 P C 1.067 178.486 177.300 0.198 0.000 1.154 368 P CA 1.853 65.113 63.100 0.268 0.000 0.933 368 P CB 0.165 32.087 31.700 0.371 0.000 0.790 369 G N -1.962 106.929 108.800 0.151 0.000 4.420 369 G HA2 0.344 4.300 3.960 -0.006 0.000 0.299 369 G HA3 0.344 4.300 3.960 -0.006 0.000 0.299 369 G C -0.416 174.322 174.900 -0.270 0.000 1.343 369 G CA 0.123 45.180 45.100 -0.072 0.000 1.272 369 G HN 0.242 nan 8.290 nan 0.000 0.610 370 T N 0.160 114.635 114.554 -0.132 0.000 2.843 370 T HA 0.593 4.940 4.350 -0.006 0.000 0.302 370 T C -2.840 171.829 174.700 -0.051 0.000 1.232 370 T CA -0.930 61.098 62.100 -0.121 0.000 1.009 370 T CB 1.873 70.666 68.868 -0.124 0.000 1.254 370 T HN -0.016 nan 8.240 nan 0.000 0.504 371 P HA 0.475 nan 4.420 nan 0.000 0.276 371 P C -0.630 176.663 177.300 -0.013 0.000 1.235 371 P CA -0.292 62.794 63.100 -0.023 0.000 0.772 371 P CB 0.298 31.983 31.700 -0.025 0.000 0.871 372 R N 1.931 122.429 120.500 -0.003 0.000 2.401 372 R HA 0.592 4.928 4.340 -0.006 0.000 0.299 372 R C 0.243 176.544 176.300 0.001 0.000 1.064 372 R CA 0.032 56.134 56.100 0.004 0.000 1.000 372 R CB -0.356 29.948 30.300 0.008 0.000 0.973 372 R HN 0.695 nan 8.270 nan 0.000 0.438 373 A N 2.491 125.313 122.820 0.003 0.000 2.337 373 A HA 0.727 5.043 4.320 -0.006 0.000 0.331 373 A C -0.017 177.569 177.584 0.004 0.000 1.137 373 A CA -0.775 51.262 52.037 0.001 0.000 0.807 373 A CB 1.004 20.003 19.000 -0.002 0.000 1.250 373 A HN 0.790 nan 8.150 nan 0.000 0.468 374 L N 2.836 124.060 121.223 0.002 0.000 2.485 374 L HA 0.228 4.564 4.340 -0.006 0.000 0.275 374 L C -1.355 175.518 176.870 0.005 0.000 1.207 374 L CA -1.094 53.748 54.840 0.004 0.000 0.855 374 L CB 0.215 42.275 42.059 0.002 0.000 1.114 374 L HN 0.589 nan 8.230 nan 0.000 0.485 375 P HA 0.166 nan 4.420 nan 0.000 0.276 375 P C -0.522 176.781 177.300 0.005 0.000 1.235 375 P CA -0.250 62.854 63.100 0.008 0.000 0.772 375 P CB 0.717 32.424 31.700 0.012 0.000 0.871 376 E N 2.476 122.678 120.200 0.004 0.000 2.290 376 E HA 0.458 4.804 4.350 -0.006 0.000 0.277 376 E C 0.725 177.327 176.600 0.002 0.000 1.035 376 E CA -0.214 56.187 56.400 0.002 0.000 0.873 376 E CB 0.319 30.018 29.700 -0.000 0.000 1.029 376 E HN 0.755 nan 8.360 nan 0.000 0.419 387 L N 3.188 124.484 121.223 0.122 0.000 2.282 387 L HA 0.558 4.895 4.340 -0.006 0.000 0.288 387 L C -0.398 176.488 176.870 0.028 0.000 1.033 387 L CA -0.757 54.132 54.840 0.081 0.000 0.807 387 L CB 1.552 43.642 42.059 0.053 0.000 1.209 387 L HN -0.075 nan 8.230 nan 0.000 0.423 388 K N 1.702 122.103 120.400 0.002 0.000 2.281 388 K HA 0.305 4.621 4.320 -0.006 0.000 0.242 388 K C -0.078 176.506 176.600 -0.027 0.000 0.971 388 K CA -0.739 55.508 56.287 -0.067 0.000 0.834 388 K CB 2.044 34.440 32.500 -0.173 0.000 1.181 388 K HN 0.430 nan 8.250 nan 0.000 0.435 389 D N 0.230 120.603 120.400 -0.044 0.000 2.347 389 D HA -0.039 4.598 4.640 -0.006 0.000 0.213 389 D C 0.298 176.585 176.300 -0.021 0.000 0.985 389 D CA 0.737 54.721 54.000 -0.027 0.000 0.879 389 D CB 0.483 41.260 40.800 -0.038 0.000 0.919 389 D HN 0.528 nan 8.370 nan 0.000 0.526 390 S N -0.824 114.854 115.700 -0.036 0.000 2.578 390 S HA 0.125 4.591 4.470 -0.006 0.000 0.272 390 S C 0.561 175.163 174.600 0.003 0.000 1.145 390 S CA -1.085 57.098 58.200 -0.029 0.000 0.835 390 S CB 0.302 63.412 63.200 -0.150 0.000 1.104 390 S HN 0.239 nan 8.310 nan 0.000 0.458 391 W N 1.193 122.493 121.300 -0.001 0.000 2.363 391 W HA -0.104 4.553 4.660 -0.005 0.000 0.296 391 W C 0.944 177.456 176.519 -0.012 0.000 1.212 391 W CA 1.716 59.063 57.345 0.004 0.000 1.260 391 W CB -1.297 28.178 29.460 0.024 0.000 1.131 391 W HN 0.754 nan 8.180 nan 0.000 0.530 392 Q N 1.138 120.494 119.800 -0.739 0.000 2.084 392 Q HA -0.226 4.111 4.340 -0.006 0.000 0.202 392 Q C 2.301 178.126 176.000 -0.292 0.000 0.978 392 Q CA 2.580 57.944 55.803 -0.732 0.000 0.844 392 Q CB -0.688 27.503 28.738 -0.912 0.000 0.898 392 Q HN 0.532 nan 8.270 nan 0.000 0.426 393 E N -0.042 120.011 120.200 -0.244 0.000 2.072 393 E HA -0.198 4.149 4.350 -0.006 0.000 0.191 393 E C 1.804 178.294 176.600 -0.183 0.000 0.985 393 E CA 1.032 57.323 56.400 -0.183 0.000 0.801 393 E CB -0.104 29.494 29.700 -0.170 0.000 0.750 393 E HN 0.354 nan 8.360 nan 0.000 0.452 394 A N 1.206 123.921 122.820 -0.174 0.000 1.898 394 A HA -0.137 4.179 4.320 -0.006 0.000 0.216 394 A C 2.151 179.716 177.584 -0.033 0.000 1.181 394 A CA 1.228 53.108 52.037 -0.262 0.000 0.620 394 A CB -0.667 18.262 19.000 -0.118 0.000 0.819 394 A HN 0.387 nan 8.150 nan 0.000 0.442 395 L N -0.073 121.197 121.223 0.078 0.000 2.017 395 L HA -0.087 4.250 4.340 -0.006 0.000 0.208 395 L C 2.655 179.564 176.870 0.065 0.000 1.073 395 L CA 2.317 57.237 54.840 0.134 0.000 0.745 395 L CB -0.819 41.377 42.059 0.228 0.000 0.894 395 L HN 0.339 nan 8.230 nan 0.000 0.432 396 A N -0.459 122.361 122.820 -0.000 0.000 1.908 396 A HA -0.130 4.187 4.320 -0.006 0.000 0.218 396 A C 2.459 180.040 177.584 -0.005 0.000 1.181 396 A CA 2.023 54.050 52.037 -0.017 0.000 0.627 396 A CB -1.251 17.713 19.000 -0.060 0.000 0.818 396 A HN 0.611 nan 8.150 nan 0.000 0.445 397 A N -0.898 121.903 122.820 -0.031 0.000 1.858 397 A HA -0.126 4.190 4.320 -0.006 0.000 0.216 397 A C 2.515 180.149 177.584 0.083 0.000 1.190 397 A CA 2.280 54.311 52.037 -0.008 0.000 0.617 397 A CB -1.122 17.813 19.000 -0.109 0.000 0.827 397 A HN 0.569 nan 8.150 nan 0.000 0.443 398 S N -0.542 115.253 115.700 0.158 0.000 2.359 398 S HA -0.106 4.360 4.470 -0.006 0.000 0.224 398 S C 1.947 176.604 174.600 0.094 0.000 1.035 398 S CA 1.494 59.804 58.200 0.182 0.000 1.018 398 S CB -0.499 62.831 63.200 0.218 0.000 0.876 398 S HN 0.469 nan 8.310 nan 0.000 0.448 399 L N 1.253 122.521 121.223 0.074 0.000 2.131 399 L HA -0.110 4.227 4.340 -0.006 0.000 0.210 399 L C 2.490 179.383 176.870 0.039 0.000 1.092 399 L CA 1.477 56.347 54.840 0.050 0.000 0.759 399 L CB -0.610 41.476 42.059 0.044 0.000 0.903 399 L HN 0.392 nan 8.230 nan 0.000 0.435 400 N N -0.227 118.495 118.700 0.036 0.000 2.207 400 N HA -0.162 4.575 4.740 -0.006 0.000 0.182 400 N C 1.455 176.984 175.510 0.032 0.000 1.020 400 N CA 1.248 54.314 53.050 0.027 0.000 0.858 400 N CB 0.109 38.606 38.487 0.017 0.000 0.991 400 N HN 0.166 nan 8.380 nan 0.000 0.427 401 D N -0.640 119.788 120.400 0.046 0.000 2.091 401 D HA -0.032 4.605 4.640 -0.006 0.000 0.199 401 D C 0.284 176.608 176.300 0.040 0.000 0.980 401 D CA 1.111 55.139 54.000 0.047 0.000 0.831 401 D CB 0.100 40.942 40.800 0.069 0.000 0.987 401 D HN 0.216 nan 8.370 nan 0.000 0.460 402 V N -1.067 118.873 119.914 0.043 0.000 2.383 402 V HA 0.267 4.383 4.120 -0.006 0.000 0.261 402 V C -2.090 174.024 176.094 0.033 0.000 0.987 402 V CA -1.297 61.023 62.300 0.033 0.000 0.853 402 V CB 1.443 33.282 31.823 0.028 0.000 1.095 402 V HN -0.144 nan 8.190 nan 0.000 0.461 403 P HA -0.167 nan 4.420 nan 0.000 0.217 403 P C 0.587 177.904 177.300 0.028 0.000 1.148 403 P CA 1.516 64.633 63.100 0.029 0.000 0.834 403 P CB 0.411 32.126 31.700 0.025 0.000 0.783 404 D N -1.151 119.266 120.400 0.029 0.000 2.339 404 D HA 0.008 4.644 4.640 -0.006 0.000 0.217 404 D C 1.024 177.344 176.300 0.033 0.000 1.050 404 D CA 0.239 54.258 54.000 0.032 0.000 0.856 404 D CB -0.013 40.808 40.800 0.034 0.000 0.922 404 D HN 0.348 nan 8.370 nan 0.000 0.518 405 Q N 1.767 121.580 119.800 0.022 0.000 2.288 405 Q HA 0.211 4.548 4.340 -0.006 0.000 0.258 405 Q C -2.537 173.454 176.000 -0.014 0.000 0.957 405 Q CA -1.658 54.148 55.803 0.005 0.000 0.919 405 Q CB 1.320 30.055 28.738 -0.005 0.000 1.185 405 Q HN -0.180 nan 8.270 nan 0.000 0.408 406 P HA 0.039 nan 4.420 nan 0.000 0.269 406 P C -1.071 176.139 177.300 -0.150 0.000 1.209 406 P CA 0.459 63.509 63.100 -0.084 0.000 0.776 406 P CB 0.512 32.108 31.700 -0.172 0.000 0.876 407 I N 2.008 122.516 120.570 -0.103 0.000 2.436 407 I HA 0.310 4.477 4.170 -0.006 0.000 0.289 407 I C -0.612 175.445 176.117 -0.099 0.000 1.010 407 I CA -0.950 60.297 61.300 -0.090 0.000 1.098 407 I CB 2.063 40.062 38.000 -0.002 0.000 1.266 407 I HN -0.055 nan 8.210 nan 0.000 0.434 408 V N 7.212 127.038 119.914 -0.147 0.000 2.417 408 V HA 0.487 4.604 4.120 -0.006 0.000 0.291 408 V C -0.052 176.004 176.094 -0.064 0.000 1.024 408 V CA -0.459 61.776 62.300 -0.109 0.000 0.861 408 V CB 2.001 33.705 31.823 -0.198 0.000 0.985 408 V HN 0.483 nan 8.190 nan 0.000 0.436 409 I N 4.269 124.819 120.570 -0.033 0.000 2.378 409 I HA 0.648 4.814 4.170 -0.006 0.000 0.291 409 I C 0.148 176.254 176.117 -0.018 0.000 0.992 409 I CA 0.156 61.438 61.300 -0.029 0.000 1.154 409 I CB 2.008 39.961 38.000 -0.077 0.000 1.315 409 I HN 0.736 nan 8.210 nan 0.000 0.448 410 T N 2.639 117.196 114.554 0.004 0.000 2.645 410 T HA 0.723 5.070 4.350 -0.006 0.000 0.300 410 T C 0.284 175.012 174.700 0.046 0.000 1.210 410 T CA 0.377 62.494 62.100 0.028 0.000 1.034 410 T CB 1.544 70.439 68.868 0.046 0.000 1.537 410 T HN 0.895 nan 8.240 nan 0.000 0.492 411 G N 1.221 110.062 108.800 0.068 0.000 2.792 411 G HA2 -0.037 3.920 3.960 -0.006 0.000 0.201 411 G HA3 -0.037 3.920 3.960 -0.006 0.000 0.201 411 G C 0.144 175.127 174.900 0.138 0.000 1.322 411 G CA 0.779 45.930 45.100 0.086 0.000 0.910 411 G HN 1.950 nan 8.290 nan 0.000 0.535 412 S N -0.241 115.525 115.700 0.110 0.000 2.570 412 S HA 0.741 5.207 4.470 -0.006 0.000 0.286 412 S C 0.817 175.442 174.600 0.041 0.000 1.099 412 S CA 0.162 58.429 58.200 0.112 0.000 0.913 412 S CB 2.362 65.631 63.200 0.115 0.000 1.085 412 S HN 1.151 nan 8.310 nan 0.000 0.480 413 L N 0.892 122.109 121.223 -0.011 0.000 2.156 413 L HA 0.086 4.423 4.340 -0.006 0.000 0.208 413 L C 1.958 178.807 176.870 -0.035 0.000 1.095 413 L CA 1.141 55.960 54.840 -0.036 0.000 0.770 413 L CB -0.384 41.627 42.059 -0.080 0.000 0.914 413 L HN 0.933 nan 8.230 nan 0.000 0.439 414 Y N -0.217 120.017 120.300 -0.110 0.000 2.181 414 Y HA -0.299 4.248 4.550 -0.006 0.000 0.288 414 Y C 2.273 178.125 175.900 -0.080 0.000 1.146 414 Y CA 2.027 60.068 58.100 -0.098 0.000 1.164 414 Y CB 0.004 38.416 38.460 -0.080 0.000 0.982 414 Y HN 0.268 nan 8.280 nan 0.000 0.515 415 L N 0.093 121.364 121.223 0.080 0.000 2.027 415 L HA -0.054 4.283 4.340 -0.006 0.000 0.206 415 L C 2.395 179.141 176.870 -0.206 0.000 1.074 415 L CA 2.092 56.905 54.840 -0.044 0.000 0.745 415 L CB -1.321 40.727 42.059 -0.018 0.000 0.898 415 L HN 0.156 nan 8.230 nan 0.000 0.433 416 A N -1.093 121.642 122.820 -0.142 0.000 1.892 416 A HA -0.285 4.031 4.320 -0.006 0.000 0.218 416 A C 2.559 180.032 177.584 -0.185 0.000 1.188 416 A CA 2.304 54.246 52.037 -0.158 0.000 0.631 416 A CB -1.388 17.570 19.000 -0.071 0.000 0.822 416 A HN 0.592 nan 8.150 nan 0.000 0.447 417 S N -0.441 115.156 115.700 -0.173 0.000 2.368 417 S HA -0.057 4.409 4.470 -0.006 0.000 0.225 417 S C 2.165 176.659 174.600 -0.176 0.000 1.030 417 S CA 1.685 59.783 58.200 -0.170 0.000 0.999 417 S CB -0.535 62.515 63.200 -0.251 0.000 0.844 417 S HN 0.890 nan 8.310 nan 0.000 0.459 418 A N 0.781 123.467 122.820 -0.223 0.000 1.902 418 A HA -0.001 4.316 4.320 -0.006 0.000 0.217 418 A C 2.359 179.821 177.584 -0.203 0.000 1.181 418 A CA 1.860 53.816 52.037 -0.134 0.000 0.623 418 A CB -1.034 17.944 19.000 -0.038 0.000 0.818 418 A HN 0.483 nan 8.150 nan 0.000 0.443 419 V N -0.239 119.353 119.914 -0.536 0.000 2.307 419 V HA -0.225 3.892 4.120 -0.006 0.000 0.245 419 V C 2.605 178.522 176.094 -0.294 0.000 1.045 419 V CA 2.186 64.018 62.300 -0.781 0.000 1.024 419 V CB -0.827 30.430 31.823 -0.943 0.000 0.651 419 V HN 0.620 nan 8.190 nan 0.000 0.449 420 R N -0.219 120.162 120.500 -0.198 0.000 2.083 420 R HA -0.223 4.114 4.340 -0.006 0.000 0.237 420 R C 2.467 178.748 176.300 -0.032 0.000 1.137 420 R CA 1.937 57.982 56.100 -0.092 0.000 0.951 420 R CB -0.225 30.036 30.300 -0.065 0.000 0.851 420 R HN 0.594 nan 8.270 nan 0.000 0.434 421 Q N -1.039 118.752 119.800 -0.016 0.000 2.096 421 Q HA -0.154 4.182 4.340 -0.006 0.000 0.204 421 Q C 1.977 178.013 176.000 0.060 0.000 0.982 421 Q CA 2.335 58.157 55.803 0.031 0.000 0.850 421 Q CB 0.003 28.769 28.738 0.047 0.000 0.901 421 Q HN 0.378 nan 8.270 nan 0.000 0.422 422 T N 0.884 115.497 114.554 0.099 0.000 2.732 422 T HA -0.034 4.313 4.350 -0.006 0.000 0.261 422 T C 1.811 176.588 174.700 0.128 0.000 1.040 422 T CA 0.808 63.010 62.100 0.170 0.000 1.145 422 T CB -0.116 68.986 68.868 0.390 0.000 0.866 422 T HN 0.158 nan 8.240 nan 0.000 0.427 423 L N 0.262 121.545 121.223 0.099 0.000 2.179 423 L HA 0.158 4.494 4.340 -0.006 0.000 0.208 423 L C 2.084 178.970 176.870 0.028 0.000 1.096 423 L CA 0.890 55.770 54.840 0.067 0.000 0.779 423 L CB -0.283 41.801 42.059 0.042 0.000 0.922 423 L HN 0.235 nan 8.230 nan 0.000 0.443 424 L N -1.063 120.168 121.223 0.012 0.000 2.590 424 L HA 0.231 4.567 4.340 -0.006 0.000 0.227 424 L C 1.562 178.437 176.870 0.008 0.000 1.099 424 L CA -0.259 54.581 54.840 0.000 0.000 0.872 424 L CB -0.461 41.589 42.059 -0.015 0.000 1.088 424 L HN 0.173 nan 8.230 nan 0.000 0.479 425 G N 0.000 108.813 108.800 0.022 0.000 5.446 425 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 425 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 425 G CA 0.000 45.114 45.100 0.023 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925