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 2gsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVVCVLYDD PINGYPTSYA RDDLPRIDKY PDGQTLPTPK AIDFTPGALL DATA SEQUENCE GSVSGELGLR KYLESQGHEL VVTSSKDGPD SELEKHLHDA EVIISQPFWP DATA SEQUENCE AYLTAERIAK APKLKLALTA GIGSDHVDLQ AAIDNNITVA EVTYCNSNSV DATA SEQUENCE AEHVVMMVLG LVRNYIPSHD WARNGGWNIA DCVARSYDVE GMHVGTVAAG DATA SEQUENCE RIGLRVLRLL APFDMHLHYT DRHRLPEAVE KELNLTWHAT REDMYGACDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYLV NTARGKLCDR DAIVRALESG DATA SEQUENCE RLAGYAGDVW FPQPAPNDHP WRTMPHNGMT PHISGTSLSA QTRYAAGTRE DATA SEQUENCE ILECYFEGRP IRDEYLIVQG GGLAGVGAHS YSKGNATGGS EEAAKYEKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.679 177.584 0.158 0.000 1.274 1 A CA 0.000 52.184 52.037 0.245 0.000 0.836 1 A CB 0.000 19.152 19.000 0.253 0.000 0.831 2 K N 1.240 121.699 120.400 0.098 0.000 2.258 2 K HA 0.577 4.897 4.320 -0.001 0.000 0.284 2 K C -1.135 175.491 176.600 0.043 0.000 1.051 2 K CA -0.246 56.075 56.287 0.058 0.000 0.923 2 K CB 0.805 33.324 32.500 0.031 0.000 1.046 2 K HN 0.495 nan 8.250 nan 0.000 0.474 3 V N 5.232 125.166 119.914 0.033 0.000 2.384 3 V HA 0.248 4.367 4.120 -0.001 0.000 0.287 3 V C -0.391 175.689 176.094 -0.023 0.000 1.020 3 V CA -0.951 61.361 62.300 0.021 0.000 0.850 3 V CB 1.568 33.431 31.823 0.067 0.000 0.987 3 V HN 0.495 nan 8.190 nan 0.000 0.436 4 V N 4.192 124.083 119.914 -0.038 0.000 2.394 4 V HA 0.338 4.458 4.120 -0.001 0.000 0.282 4 V C -0.044 176.026 176.094 -0.041 0.000 1.031 4 V CA -0.394 61.868 62.300 -0.064 0.000 0.881 4 V CB 1.534 33.324 31.823 -0.055 0.000 0.982 4 V HN 0.992 nan 8.190 nan 0.000 0.451 5 C N 6.581 125.856 119.300 -0.042 0.000 2.321 5 C HA 0.633 5.093 4.460 -0.001 0.000 0.323 5 C C -0.104 174.877 174.990 -0.015 0.000 1.191 5 C CA -0.402 58.601 59.018 -0.026 0.000 1.455 5 C CB 0.129 27.856 27.740 -0.022 0.000 2.083 5 C HN 0.699 nan 8.230 nan 0.000 0.442 6 V N 8.098 128.016 119.914 0.006 0.000 2.432 6 V HA 0.455 4.575 4.120 -0.001 0.000 0.271 6 V C 0.167 176.309 176.094 0.080 0.000 1.046 6 V CA 0.155 62.493 62.300 0.063 0.000 0.945 6 V CB 0.929 32.795 31.823 0.071 0.000 0.992 6 V HN 0.753 nan 8.190 nan 0.000 0.471 7 L N 4.546 125.809 121.223 0.067 0.000 2.327 7 L HA 0.622 4.962 4.340 -0.001 0.000 0.258 7 L C -0.689 176.076 176.870 -0.176 0.000 1.024 7 L CA -1.094 53.698 54.840 -0.080 0.000 0.825 7 L CB 2.275 44.216 42.059 -0.197 0.000 1.386 7 L HN 0.679 nan 8.230 nan 0.000 0.417 8 Y N -1.783 118.376 120.300 -0.235 0.000 2.295 8 Y HA 0.393 4.943 4.550 -0.000 0.000 0.331 8 Y C 0.054 175.673 175.900 -0.469 0.000 1.311 8 Y CA -1.334 56.332 58.100 -0.723 0.000 1.430 8 Y CB -0.107 38.007 38.460 -0.576 0.000 1.339 8 Y HN 0.357 nan 8.280 nan 0.000 0.552 9 D N 1.185 121.392 120.400 -0.322 0.000 2.400 9 D HA -0.004 4.636 4.640 -0.001 0.000 0.238 9 D C -0.321 175.993 176.300 0.024 0.000 1.157 9 D CA 0.125 54.042 54.000 -0.139 0.000 0.889 9 D CB 0.368 41.074 40.800 -0.156 0.000 1.199 9 D HN 0.516 nan 8.370 nan 0.000 0.436 10 D N 1.012 121.435 120.400 0.038 0.000 2.364 10 D HA 0.087 4.727 4.640 -0.001 0.000 0.236 10 D C -1.959 174.383 176.300 0.071 0.000 1.221 10 D CA -0.542 53.528 54.000 0.118 0.000 0.891 10 D CB -0.349 40.535 40.800 0.140 0.000 1.190 10 D HN 0.107 nan 8.370 nan 0.000 0.449 11 P HA 0.052 nan 4.420 nan 0.000 0.269 11 P C 1.204 178.509 177.300 0.008 0.000 1.217 11 P CA -0.213 62.895 63.100 0.014 0.000 0.783 11 P CB 0.366 32.058 31.700 -0.013 0.000 0.898 12 I N -1.356 119.211 120.570 -0.005 0.000 2.454 12 I HA -0.169 4.001 4.170 -0.001 0.000 0.254 12 I C 0.785 176.901 176.117 -0.002 0.000 1.156 12 I CA 1.689 62.987 61.300 -0.003 0.000 1.433 12 I CB -0.531 37.466 38.000 -0.005 0.000 1.082 12 I HN 0.123 nan 8.210 nan 0.000 0.432 13 N N 1.634 120.329 118.700 -0.009 0.000 2.268 13 N HA 0.295 5.035 4.740 -0.001 0.000 0.204 13 N C 0.545 176.051 175.510 -0.007 0.000 1.124 13 N CA 0.941 53.984 53.050 -0.011 0.000 0.838 13 N CB 0.966 39.440 38.487 -0.021 0.000 0.994 13 N HN 0.683 nan 8.380 nan 0.000 0.489 14 G N 0.482 109.288 108.800 0.009 0.000 2.479 14 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 14 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 14 G C -1.546 173.389 174.900 0.059 0.000 1.295 14 G CA -1.032 44.092 45.100 0.040 0.000 0.922 14 G HN 0.160 nan 8.290 nan 0.000 0.582 15 Y N 3.222 123.507 120.300 -0.024 0.000 2.436 15 Y HA 0.547 5.096 4.550 -0.000 0.000 0.343 15 Y C -0.971 174.903 175.900 -0.043 0.000 1.008 15 Y CA -1.091 56.996 58.100 -0.021 0.000 1.241 15 Y CB 0.854 39.311 38.460 -0.005 0.000 1.153 15 Y HN 0.586 nan 8.280 nan 0.000 0.521 16 P HA 0.184 nan 4.420 nan 0.000 0.276 16 P C -0.165 176.864 177.300 -0.452 0.000 1.244 16 P CA -0.339 62.485 63.100 -0.460 0.000 0.801 16 P CB 1.549 32.880 31.700 -0.616 0.000 1.006 17 T N -3.720 110.671 114.554 -0.272 0.000 3.040 17 T HA 0.170 4.520 4.350 -0.001 0.000 0.266 17 T C 0.691 175.306 174.700 -0.142 0.000 1.005 17 T CA -0.119 61.918 62.100 -0.106 0.000 0.906 17 T CB -0.312 68.567 68.868 0.017 0.000 1.082 17 T HN 0.544 nan 8.240 nan 0.000 0.531 18 S N 0.339 115.828 115.700 -0.351 0.000 2.532 18 S HA 0.788 5.257 4.470 -0.001 0.000 0.301 18 S C -1.443 172.791 174.600 -0.610 0.000 1.083 18 S CA -0.765 57.269 58.200 -0.277 0.000 1.025 18 S CB 1.438 64.564 63.200 -0.123 0.000 1.056 18 S HN 0.294 nan 8.310 nan 0.000 0.494 19 Y N 0.198 120.471 120.300 -0.045 0.000 2.602 19 Y HA 0.704 5.254 4.550 -0.001 0.000 0.342 19 Y C 1.362 177.245 175.900 -0.027 0.000 1.029 19 Y CA -0.795 57.279 58.100 -0.044 0.000 1.080 19 Y CB 1.482 39.916 38.460 -0.043 0.000 1.284 19 Y HN 0.811 nan 8.280 nan 0.000 0.485 20 A N 1.116 124.015 122.820 0.133 0.000 1.969 20 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 20 A C 0.737 178.361 177.584 0.066 0.000 1.169 20 A CA 1.224 53.303 52.037 0.069 0.000 0.635 20 A CB -0.493 18.538 19.000 0.052 0.000 0.810 20 A HN 0.734 nan 8.150 nan 0.000 0.445 21 R N -2.030 118.518 120.500 0.081 0.000 2.888 21 R HA 0.588 4.928 4.340 -0.001 0.000 0.266 21 R C -0.900 175.434 176.300 0.056 0.000 1.020 21 R CA -0.528 55.604 56.100 0.052 0.000 0.963 21 R CB 0.855 31.173 30.300 0.030 0.000 1.197 21 R HN -0.072 nan 8.270 nan 0.000 0.481 22 D N -0.730 119.691 120.400 0.034 0.000 2.301 22 D HA 0.097 4.737 4.640 -0.001 0.000 0.206 22 D C -0.496 175.806 176.300 0.003 0.000 0.979 22 D CA 1.020 55.037 54.000 0.028 0.000 0.874 22 D CB 0.400 41.215 40.800 0.024 0.000 0.968 22 D HN 0.401 nan 8.370 nan 0.000 0.510 23 D N -0.131 120.266 120.400 -0.005 0.000 2.547 23 D HA 0.359 4.999 4.640 -0.001 0.000 0.231 23 D C -0.422 175.866 176.300 -0.021 0.000 1.099 23 D CA -0.497 53.494 54.000 -0.015 0.000 0.901 23 D CB 2.859 43.653 40.800 -0.009 0.000 1.478 23 D HN -0.148 nan 8.370 nan 0.000 0.471 24 L N 1.764 122.972 121.223 -0.025 0.000 2.379 24 L HA 0.397 4.736 4.340 -0.001 0.000 0.269 24 L C -1.841 175.020 176.870 -0.015 0.000 1.084 24 L CA -1.559 53.267 54.840 -0.022 0.000 0.802 24 L CB 0.679 42.724 42.059 -0.024 0.000 1.175 24 L HN 0.163 nan 8.230 nan 0.000 0.448 25 P HA 0.081 nan 4.420 nan 0.000 0.267 25 P C -0.745 176.545 177.300 -0.016 0.000 1.200 25 P CA -0.319 62.775 63.100 -0.009 0.000 0.772 25 P CB 0.422 32.121 31.700 -0.003 0.000 0.855 26 R N 2.405 122.893 120.500 -0.021 0.000 2.340 26 R HA 0.336 4.675 4.340 -0.001 0.000 0.300 26 R C -0.543 175.734 176.300 -0.038 0.000 1.069 26 R CA -0.036 56.046 56.100 -0.031 0.000 0.984 26 R CB 0.072 30.354 30.300 -0.031 0.000 1.003 26 R HN 0.341 nan 8.270 nan 0.000 0.459 27 I N 3.977 124.513 120.570 -0.057 0.000 2.436 27 I HA 0.170 4.340 4.170 -0.001 0.000 0.289 27 I C -0.043 176.003 176.117 -0.119 0.000 1.010 27 I CA -0.506 60.744 61.300 -0.083 0.000 1.098 27 I CB 1.880 39.823 38.000 -0.096 0.000 1.266 27 I HN 0.716 nan 8.210 nan 0.000 0.434 28 D N 4.517 124.844 120.400 -0.121 0.000 2.262 28 D HA 0.055 4.695 4.640 -0.001 0.000 0.212 28 D C 0.554 176.747 176.300 -0.179 0.000 0.964 28 D CA 1.087 55.014 54.000 -0.122 0.000 0.875 28 D CB 0.933 41.684 40.800 -0.083 0.000 0.996 28 D HN 0.647 nan 8.370 nan 0.000 0.497 29 K N -1.670 118.587 120.400 -0.239 0.000 2.672 29 K HA 0.277 4.597 4.320 -0.001 0.000 0.295 29 K C -1.446 174.924 176.600 -0.385 0.000 1.042 29 K CA -0.856 55.239 56.287 -0.321 0.000 0.869 29 K CB 0.687 33.091 32.500 -0.160 0.000 1.541 29 K HN -0.291 nan 8.250 nan 0.000 0.396 30 Y N 0.147 120.308 120.300 -0.231 0.000 2.326 30 Y HA 0.249 4.799 4.550 -0.001 0.000 0.324 30 Y C -1.587 174.125 175.900 -0.313 0.000 1.291 30 Y CA -2.012 55.814 58.100 -0.457 0.000 1.348 30 Y CB 0.475 38.346 38.460 -0.982 0.000 1.294 30 Y HN 0.487 nan 8.280 nan 0.000 0.525 31 P HA -0.135 nan 4.420 nan 0.000 0.220 31 P C 0.529 177.868 177.300 0.066 0.000 1.148 31 P CA 1.713 64.827 63.100 0.024 0.000 0.803 31 P CB 0.168 31.929 31.700 0.102 0.000 0.782 32 D N -1.696 118.774 120.400 0.118 0.000 2.328 32 D HA 0.081 4.721 4.640 -0.001 0.000 0.226 32 D C 1.408 177.758 176.300 0.083 0.000 1.066 32 D CA 0.542 54.622 54.000 0.134 0.000 0.861 32 D CB -0.852 40.084 40.800 0.226 0.000 0.912 32 D HN 0.231 nan 8.370 nan 0.000 0.521 33 G N 0.153 108.983 108.800 0.050 0.000 2.195 33 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.246 33 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.246 33 G C 0.116 175.044 174.900 0.047 0.000 0.984 33 G CA 0.172 45.290 45.100 0.031 0.000 0.633 33 G HN 0.630 nan 8.290 nan 0.000 0.525 34 Q N 1.922 121.785 119.800 0.105 0.000 2.330 34 Q HA 0.424 4.764 4.340 -0.001 0.000 0.279 34 Q C 1.087 177.174 176.000 0.146 0.000 1.024 34 Q CA 0.698 56.598 55.803 0.161 0.000 0.900 34 Q CB 0.309 29.213 28.738 0.276 0.000 1.221 34 Q HN 0.595 nan 8.270 nan 0.000 0.396 35 T N 1.349 115.956 114.554 0.089 0.000 2.899 35 T HA 0.331 4.681 4.350 -0.001 0.000 0.295 35 T C 0.669 175.397 174.700 0.046 0.000 1.033 35 T CA -0.935 61.171 62.100 0.010 0.000 1.084 35 T CB 0.576 69.447 68.868 0.005 0.000 0.979 35 T HN 0.503 nan 8.240 nan 0.000 0.532 36 L N 1.767 122.917 121.223 -0.122 0.000 2.476 36 L HA 0.266 4.606 4.340 -0.001 0.000 0.264 36 L C -1.797 175.141 176.870 0.114 0.000 1.224 36 L CA -1.713 53.084 54.840 -0.071 0.000 0.821 36 L CB -0.561 41.382 42.059 -0.193 0.000 1.101 36 L HN 0.513 nan 8.230 nan 0.000 0.488 37 P HA -0.018 nan 4.420 nan 0.000 0.267 37 P C -0.295 177.082 177.300 0.128 0.000 1.201 37 P CA 0.221 63.455 63.100 0.224 0.000 0.775 37 P CB 0.323 32.150 31.700 0.213 0.000 0.854 38 T N -1.212 113.418 114.554 0.127 0.000 3.532 38 T HA 0.349 4.699 4.350 -0.001 0.000 0.241 38 T C -2.396 172.338 174.700 0.058 0.000 1.238 38 T CA -1.792 60.349 62.100 0.070 0.000 1.405 38 T CB -0.380 68.521 68.868 0.056 0.000 0.971 38 T HN 0.203 nan 8.240 nan 0.000 0.640 39 P HA 0.326 nan 4.420 nan 0.000 0.274 39 P C 0.579 177.873 177.300 -0.010 0.000 1.237 39 P CA -0.505 62.601 63.100 0.010 0.000 0.793 39 P CB 1.535 33.231 31.700 -0.008 0.000 0.977 40 K N 0.016 120.403 120.400 -0.021 0.000 2.211 40 K HA 0.156 4.475 4.320 -0.001 0.000 0.203 40 K C 0.834 177.419 176.600 -0.025 0.000 1.050 40 K CA 1.021 57.302 56.287 -0.010 0.000 0.945 40 K CB 0.028 32.534 32.500 0.011 0.000 0.732 40 K HN 0.610 nan 8.250 nan 0.000 0.451 41 A N 0.811 123.603 122.820 -0.048 0.000 2.610 41 A HA 0.579 4.899 4.320 -0.001 0.000 0.291 41 A C -1.474 176.052 177.584 -0.097 0.000 1.086 41 A CA -0.973 51.026 52.037 -0.063 0.000 0.677 41 A CB 1.000 19.981 19.000 -0.032 0.000 1.278 41 A HN 0.213 nan 8.150 nan 0.000 0.414 42 I N -1.904 118.568 120.570 -0.164 0.000 2.569 42 I HA 0.685 4.854 4.170 -0.001 0.000 0.296 42 I C -1.198 174.772 176.117 -0.244 0.000 1.028 42 I CA -0.671 60.471 61.300 -0.264 0.000 1.082 42 I CB 2.447 40.048 38.000 -0.664 0.000 1.264 42 I HN 0.329 nan 8.210 nan 0.000 0.429 43 D N 5.970 126.309 120.400 -0.101 0.000 2.738 43 D HA 0.271 4.910 4.640 -0.001 0.000 0.246 43 D C -0.658 175.688 176.300 0.077 0.000 1.270 43 D CA 0.331 54.325 54.000 -0.010 0.000 0.833 43 D CB 0.127 40.974 40.800 0.079 0.000 1.040 43 D HN 0.500 nan 8.370 nan 0.000 0.487 44 F N -1.893 118.059 119.950 0.005 0.000 2.675 44 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 44 F C -0.331 175.463 175.800 -0.010 0.000 1.106 44 F CA -1.222 56.780 58.000 0.003 0.000 0.970 44 F CB 0.711 39.708 39.000 -0.004 0.000 1.385 44 F HN -0.407 nan 8.300 nan 0.000 0.489 45 T N 2.412 117.136 114.554 0.283 0.000 2.743 45 T HA 0.424 4.774 4.350 -0.001 0.000 0.292 45 T C -2.710 172.144 174.700 0.257 0.000 0.972 45 T CA -1.165 61.020 62.100 0.141 0.000 0.967 45 T CB 0.859 69.782 68.868 0.091 0.000 0.926 45 T HN 0.298 nan 8.240 nan 0.000 0.459 46 P HA 0.220 nan 4.420 nan 0.000 0.264 46 P C 1.118 178.419 177.300 0.002 0.000 1.183 46 P CA 0.971 64.177 63.100 0.177 0.000 0.763 46 P CB 0.334 32.077 31.700 0.073 0.000 0.807 47 G N 1.313 110.064 108.800 -0.082 0.000 2.213 47 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.236 47 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.236 47 G C 0.436 175.027 174.900 -0.516 0.000 0.991 47 G CA -0.009 44.946 45.100 -0.243 0.000 0.629 47 G HN 0.845 nan 8.290 nan 0.000 0.517 48 A N 0.015 122.594 122.820 -0.401 0.000 2.313 48 A HA 0.738 5.058 4.320 -0.001 0.000 0.261 48 A C 0.387 177.824 177.584 -0.245 0.000 1.090 48 A CA 0.051 51.810 52.037 -0.464 0.000 0.807 48 A CB 0.696 19.657 19.000 -0.066 0.000 1.055 48 A HN 1.441 nan 8.150 nan 0.000 0.492 49 L N 1.594 122.797 121.223 -0.034 0.000 2.385 49 L HA 0.277 4.617 4.340 -0.001 0.000 0.281 49 L C 0.340 177.277 176.870 0.113 0.000 1.106 49 L CA 0.580 55.461 54.840 0.068 0.000 0.856 49 L CB -0.237 41.897 42.059 0.124 0.000 1.186 49 L HN 0.679 nan 8.230 nan 0.000 0.453 50 L N 4.182 125.368 121.223 -0.061 0.000 2.575 50 L HA 0.288 4.628 4.340 -0.001 0.000 0.228 50 L C 1.819 178.602 176.870 -0.146 0.000 1.075 50 L CA 0.617 55.364 54.840 -0.154 0.000 0.867 50 L CB -0.023 41.796 42.059 -0.399 0.000 1.097 50 L HN 0.806 nan 8.230 nan 0.000 0.485 51 G N -0.254 108.453 108.800 -0.155 0.000 3.042 51 G HA2 0.015 3.974 3.960 -0.001 0.000 0.212 51 G HA3 0.015 3.974 3.960 -0.001 0.000 0.212 51 G C 0.619 175.000 174.900 -0.865 0.000 1.166 51 G CA 0.285 45.185 45.100 -0.333 0.000 0.767 51 G HN 0.331 nan 8.290 nan 0.000 0.546 52 S N -0.394 115.025 115.700 -0.469 0.000 2.693 52 S HA 0.357 4.827 4.470 -0.001 0.000 0.276 52 S C 1.745 176.209 174.600 -0.227 0.000 1.192 52 S CA -0.013 57.970 58.200 -0.361 0.000 0.994 52 S CB 1.536 64.763 63.200 0.045 0.000 1.012 52 S HN 0.535 nan 8.310 nan 0.000 0.550 53 V N -0.631 119.173 119.914 -0.182 0.000 2.324 53 V HA -0.155 3.964 4.120 -0.001 0.000 0.250 53 V C 1.892 177.877 176.094 -0.182 0.000 1.060 53 V CA 2.274 64.483 62.300 -0.151 0.000 1.042 53 V CB -1.772 29.988 31.823 -0.106 0.000 0.650 53 V HN 0.823 nan 8.190 nan 0.000 0.450 54 S N 0.870 116.413 115.700 -0.262 0.000 2.527 54 S HA 0.192 4.662 4.470 -0.001 0.000 0.222 54 S C 1.893 176.143 174.600 -0.584 0.000 0.985 54 S CA 0.840 58.752 58.200 -0.480 0.000 0.921 54 S CB 0.045 62.823 63.200 -0.703 0.000 0.772 54 S HN 0.847 nan 8.310 nan 0.000 0.529 55 G N 0.882 109.471 108.800 -0.351 0.000 2.430 55 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.216 55 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.216 55 G C 0.353 175.185 174.900 -0.113 0.000 1.146 55 G CA 0.305 45.322 45.100 -0.138 0.000 0.793 55 G HN 0.517 nan 8.290 nan 0.000 0.537 56 E N -1.254 118.872 120.200 -0.123 0.000 3.065 56 E HA -0.236 4.114 4.350 -0.001 0.000 0.277 56 E C 0.754 177.326 176.600 -0.047 0.000 1.008 56 E CA 0.400 56.753 56.400 -0.078 0.000 0.864 56 E CB -1.462 28.205 29.700 -0.055 0.000 1.439 56 E HN 0.459 nan 8.360 nan 0.000 0.445 57 L N -2.778 118.397 121.223 -0.081 0.000 4.137 57 L HA -0.343 3.997 4.340 -0.001 0.000 0.421 57 L C 1.099 177.935 176.870 -0.057 0.000 1.162 57 L CA 0.805 55.587 54.840 -0.097 0.000 0.978 57 L CB -2.153 39.895 42.059 -0.019 0.000 1.957 57 L HN 0.587 nan 8.230 nan 0.000 0.978 58 G N -0.423 108.379 108.800 0.003 0.000 2.283 58 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.280 58 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.280 58 G C 0.605 175.614 174.900 0.181 0.000 1.029 58 G CA 0.562 45.760 45.100 0.164 0.000 0.840 58 G HN 0.485 nan 8.290 nan 0.000 0.505 59 L N -1.458 119.843 121.223 0.130 0.000 2.585 59 L HA 0.264 4.604 4.340 -0.001 0.000 0.226 59 L C 2.687 179.663 176.870 0.177 0.000 1.113 59 L CA 0.408 55.357 54.840 0.181 0.000 0.876 59 L CB -0.135 42.020 42.059 0.160 0.000 1.072 59 L HN 0.327 nan 8.230 nan 0.000 0.468 60 R N 0.965 121.530 120.500 0.108 0.000 2.070 60 R HA -0.157 4.183 4.340 -0.001 0.000 0.233 60 R C 2.227 178.569 176.300 0.071 0.000 1.137 60 R CA 1.537 57.679 56.100 0.070 0.000 0.945 60 R CB 0.075 30.394 30.300 0.031 0.000 0.845 60 R HN 0.180 nan 8.270 nan 0.000 0.430 61 K N -0.487 119.965 120.400 0.087 0.000 2.001 61 K HA -0.257 4.062 4.320 -0.001 0.000 0.214 61 K C 2.108 178.762 176.600 0.089 0.000 1.050 61 K CA 2.023 58.354 56.287 0.074 0.000 0.934 61 K CB -0.635 31.915 32.500 0.083 0.000 0.718 61 K HN 0.228 nan 8.250 nan 0.000 0.443 62 Y N 1.972 122.297 120.300 0.042 0.000 2.069 62 Y HA -0.291 4.259 4.550 -0.000 0.000 0.278 62 Y C 1.937 177.864 175.900 0.044 0.000 1.175 62 Y CA 1.675 59.806 58.100 0.051 0.000 1.134 62 Y CB -0.500 38.009 38.460 0.081 0.000 0.965 62 Y HN -0.004 nan 8.280 nan 0.000 0.498 63 L N -0.303 120.833 121.223 -0.144 0.000 2.044 63 L HA -0.166 4.174 4.340 -0.001 0.000 0.205 63 L C 2.505 179.253 176.870 -0.203 0.000 1.075 63 L CA 1.700 56.401 54.840 -0.233 0.000 0.747 63 L CB -0.551 41.514 42.059 0.009 0.000 0.903 63 L HN 0.267 nan 8.230 nan 0.000 0.435 64 E N -0.103 120.029 120.200 -0.114 0.000 2.047 64 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 64 E C 2.230 178.740 176.600 -0.150 0.000 0.987 64 E CA 1.532 57.869 56.400 -0.106 0.000 0.799 64 E CB -0.082 29.587 29.700 -0.053 0.000 0.752 64 E HN 0.449 nan 8.360 nan 0.000 0.449 65 S N 0.735 116.351 115.700 -0.139 0.000 2.465 65 S HA -0.167 4.303 4.470 -0.001 0.000 0.241 65 S C 1.632 176.105 174.600 -0.211 0.000 1.000 65 S CA 0.879 58.997 58.200 -0.137 0.000 0.964 65 S CB -0.048 63.103 63.200 -0.081 0.000 0.763 65 S HN 0.163 nan 8.310 nan 0.000 0.512 66 Q N 0.203 119.801 119.800 -0.336 0.000 2.319 66 Q HA 0.270 4.609 4.340 -0.001 0.000 0.202 66 Q C 1.419 177.060 176.000 -0.597 0.000 0.896 66 Q CA 0.590 56.121 55.803 -0.453 0.000 0.942 66 Q CB 0.336 28.728 28.738 -0.577 0.000 1.083 66 Q HN 0.808 nan 8.270 nan 0.000 0.510 67 G N 1.408 109.943 108.800 -0.442 0.000 2.141 67 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.242 67 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.242 67 G C -0.005 174.656 174.900 -0.399 0.000 0.982 67 G CA -0.086 44.788 45.100 -0.377 0.000 0.662 67 G HN 0.359 nan 8.290 nan 0.000 0.527 68 H N 0.255 119.192 119.070 -0.222 0.000 2.488 68 H HA 0.517 5.073 4.556 -0.000 0.000 0.347 68 H C 0.165 175.427 175.328 -0.110 0.000 1.174 68 H CA -0.227 55.707 56.048 -0.190 0.000 1.307 68 H CB 1.304 30.882 29.762 -0.307 0.000 1.517 68 H HN 0.426 nan 8.280 nan 0.000 0.554 69 E N 2.021 122.268 120.200 0.079 0.000 2.115 69 E HA 0.194 4.544 4.350 -0.001 0.000 0.282 69 E C -1.031 175.584 176.600 0.025 0.000 0.987 69 E CA -0.896 55.524 56.400 0.034 0.000 0.797 69 E CB 0.698 30.419 29.700 0.035 0.000 1.086 69 E HN 0.186 nan 8.360 nan 0.000 0.397 70 L N 5.985 127.213 121.223 0.008 0.000 2.264 70 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 70 L C -1.328 175.515 176.870 -0.045 0.000 1.044 70 L CA -0.491 54.346 54.840 -0.006 0.000 0.807 70 L CB 1.389 43.454 42.059 0.010 0.000 1.192 70 L HN 0.295 nan 8.230 nan 0.000 0.425 71 V N 6.333 126.193 119.914 -0.091 0.000 2.370 71 V HA 0.472 4.592 4.120 -0.001 0.000 0.283 71 V C -0.240 175.781 176.094 -0.122 0.000 1.023 71 V CA -0.617 61.584 62.300 -0.166 0.000 0.857 71 V CB 1.569 33.153 31.823 -0.399 0.000 0.985 71 V HN 0.526 nan 8.190 nan 0.000 0.443 72 V N 4.321 124.182 119.914 -0.088 0.000 2.459 72 V HA 0.768 4.888 4.120 -0.001 0.000 0.295 72 V C 0.066 176.133 176.094 -0.044 0.000 1.029 72 V CA -0.136 62.128 62.300 -0.061 0.000 0.874 72 V CB 1.853 33.641 31.823 -0.058 0.000 0.985 72 V HN 0.955 nan 8.190 nan 0.000 0.438 73 T N 1.678 116.223 114.554 -0.015 0.000 2.853 73 T HA 0.358 4.708 4.350 -0.001 0.000 0.311 73 T C 0.578 175.326 174.700 0.080 0.000 1.307 73 T CA 0.272 62.389 62.100 0.028 0.000 1.019 73 T CB 2.016 70.912 68.868 0.047 0.000 1.264 73 T HN 0.782 nan 8.240 nan 0.000 0.497 74 S N 0.965 116.733 115.700 0.114 0.000 2.540 74 S HA 0.239 4.709 4.470 -0.001 0.000 0.218 74 S C 0.912 175.772 174.600 0.434 0.000 0.977 74 S CA 0.025 58.377 58.200 0.254 0.000 0.918 74 S CB 0.185 63.400 63.200 0.024 0.000 0.806 74 S HN 0.611 nan 8.310 nan 0.000 0.496 75 S N 2.446 118.298 115.700 0.253 0.000 2.416 75 S HA 0.342 4.812 4.470 -0.001 0.000 0.302 75 S C 0.687 175.389 174.600 0.170 0.000 1.120 75 S CA -0.545 57.785 58.200 0.218 0.000 1.067 75 S CB 0.188 63.479 63.200 0.150 0.000 1.057 75 S HN 0.703 nan 8.310 nan 0.000 0.518 76 K N 2.867 123.349 120.400 0.136 0.000 2.544 76 K HA 0.305 4.624 4.320 -0.001 0.000 0.213 76 K C -0.765 175.846 176.600 0.017 0.000 1.392 76 K CA -0.400 55.916 56.287 0.049 0.000 0.980 76 K CB 0.272 32.748 32.500 -0.039 0.000 1.177 76 K HN 0.373 nan 8.250 nan 0.000 0.570 77 D N 1.179 121.585 120.400 0.010 0.000 2.248 77 D HA 0.475 5.114 4.640 -0.001 0.000 0.246 77 D C 0.095 176.409 176.300 0.023 0.000 1.027 77 D CA 0.592 54.594 54.000 0.003 0.000 0.853 77 D CB 1.750 42.527 40.800 -0.038 0.000 1.243 77 D HN 0.410 nan 8.370 nan 0.000 0.462 78 G N 2.336 111.145 108.800 0.015 0.000 2.663 78 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.686 78 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.686 78 G C -2.180 172.734 174.900 0.023 0.000 1.246 78 G CA -0.789 44.320 45.100 0.016 0.000 0.795 78 G HN 0.315 nan 8.290 nan 0.000 0.627 79 P HA 0.100 nan 4.420 nan 0.000 0.229 79 P C 0.380 177.694 177.300 0.023 0.000 1.160 79 P CA 1.399 64.510 63.100 0.018 0.000 0.777 79 P CB 0.198 31.904 31.700 0.010 0.000 0.814 80 D N -0.444 119.972 120.400 0.026 0.000 2.463 80 D HA 0.046 4.686 4.640 -0.001 0.000 0.224 80 D C 0.511 176.839 176.300 0.045 0.000 1.174 80 D CA 0.083 54.100 54.000 0.030 0.000 0.829 80 D CB 0.069 40.884 40.800 0.025 0.000 0.993 80 D HN 0.188 nan 8.370 nan 0.000 0.497 81 S N 0.382 116.115 115.700 0.056 0.000 2.584 81 S HA 0.059 4.529 4.470 -0.001 0.000 0.270 81 S C 1.335 175.992 174.600 0.094 0.000 1.346 81 S CA -0.511 57.735 58.200 0.077 0.000 1.018 81 S CB 2.015 65.262 63.200 0.079 0.000 0.899 81 S HN -0.104 nan 8.310 nan 0.000 0.542 82 E N 0.132 120.405 120.200 0.122 0.000 2.118 82 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 82 E C 1.790 178.533 176.600 0.238 0.000 0.992 82 E CA 0.857 57.367 56.400 0.183 0.000 0.804 82 E CB -0.497 29.315 29.700 0.186 0.000 0.741 82 E HN 0.695 nan 8.360 nan 0.000 0.458 83 L N 1.601 122.921 121.223 0.163 0.000 2.012 83 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 83 L C 2.260 179.213 176.870 0.138 0.000 1.073 83 L CA 2.040 56.966 54.840 0.144 0.000 0.748 83 L CB -0.472 41.641 42.059 0.090 0.000 0.891 83 L HN -0.063 nan 8.230 nan 0.000 0.431 84 E N 0.062 120.323 120.200 0.102 0.000 2.118 84 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 84 E C 2.024 178.670 176.600 0.077 0.000 0.992 84 E CA 1.544 57.991 56.400 0.079 0.000 0.804 84 E CB -0.127 29.607 29.700 0.057 0.000 0.741 84 E HN 0.527 nan 8.360 nan 0.000 0.458 85 K N -0.947 119.486 120.400 0.056 0.000 2.439 85 K HA -0.048 4.272 4.320 -0.001 0.000 0.197 85 K C 1.145 177.686 176.600 -0.098 0.000 1.041 85 K CA 0.743 57.004 56.287 -0.044 0.000 0.970 85 K CB 0.081 32.488 32.500 -0.156 0.000 0.773 85 K HN 0.324 nan 8.250 nan 0.000 0.479 86 H N -0.707 118.427 119.070 0.107 0.000 2.755 86 H HA 0.107 4.662 4.556 -0.001 0.000 0.273 86 H C 1.523 176.813 175.328 -0.062 0.000 1.055 86 H CA -0.113 55.949 56.048 0.023 0.000 1.191 86 H CB 0.685 30.452 29.762 0.008 0.000 1.536 86 H HN -0.001 nan 8.280 nan 0.000 0.529 87 L N 1.864 123.149 121.223 0.103 0.000 2.042 87 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 87 L C 2.844 179.716 176.870 0.004 0.000 1.076 87 L CA 1.802 56.676 54.840 0.055 0.000 0.749 87 L CB -1.169 40.937 42.059 0.079 0.000 0.893 87 L HN 0.534 nan 8.230 nan 0.000 0.432 88 H N -0.574 118.516 119.070 0.033 0.000 2.426 88 H HA -0.134 4.421 4.556 -0.001 0.000 0.298 88 H C 0.709 176.059 175.328 0.037 0.000 1.107 88 H CA 1.675 57.738 56.048 0.025 0.000 1.298 88 H CB -0.351 29.416 29.762 0.009 0.000 1.377 88 H HN 0.534 nan 8.280 nan 0.000 0.519 89 D N 0.098 120.165 120.400 -0.555 0.000 2.540 89 D HA 0.296 4.936 4.640 -0.001 0.000 0.229 89 D C 0.308 176.527 176.300 -0.135 0.000 1.250 89 D CA -0.075 53.763 54.000 -0.271 0.000 0.817 89 D CB -0.331 40.314 40.800 -0.259 0.000 1.060 89 D HN 0.463 nan 8.370 nan 0.000 0.508 90 A N 0.887 123.643 122.820 -0.107 0.000 2.492 90 A HA 0.192 4.512 4.320 -0.001 0.000 0.254 90 A C 1.099 178.673 177.584 -0.018 0.000 1.091 90 A CA -0.136 51.878 52.037 -0.039 0.000 0.768 90 A CB 0.456 19.443 19.000 -0.022 0.000 1.028 90 A HN 0.233 nan 8.150 nan 0.000 0.498 91 E N 1.948 122.151 120.200 0.004 0.000 2.166 91 E HA 0.130 4.479 4.350 -0.001 0.000 0.192 91 E C -0.346 176.212 176.600 -0.070 0.000 0.967 91 E CA 0.619 57.026 56.400 0.011 0.000 0.840 91 E CB 0.301 30.054 29.700 0.089 0.000 0.795 91 E HN 0.490 nan 8.360 nan 0.000 0.470 92 V N 1.866 121.730 119.914 -0.083 0.000 2.588 92 V HA 0.394 4.514 4.120 -0.001 0.000 0.304 92 V C -0.441 175.597 176.094 -0.093 0.000 1.042 92 V CA -0.656 61.548 62.300 -0.161 0.000 0.877 92 V CB 1.822 33.519 31.823 -0.210 0.000 0.996 92 V HN 0.106 nan 8.190 nan 0.000 0.425 93 I N 5.433 125.945 120.570 -0.097 0.000 2.436 93 I HA 0.534 4.703 4.170 -0.001 0.000 0.289 93 I C -0.798 175.281 176.117 -0.063 0.000 1.010 93 I CA -0.387 60.878 61.300 -0.059 0.000 1.098 93 I CB 1.952 39.930 38.000 -0.037 0.000 1.266 93 I HN 0.440 nan 8.210 nan 0.000 0.434 94 I N 5.691 126.232 120.570 -0.047 0.000 2.404 94 I HA 0.500 4.669 4.170 -0.001 0.000 0.293 94 I C -0.032 176.061 176.117 -0.039 0.000 0.992 94 I CA -0.107 61.165 61.300 -0.047 0.000 1.149 94 I CB 1.917 39.895 38.000 -0.037 0.000 1.315 94 I HN 0.651 nan 8.210 nan 0.000 0.446 95 S N 4.498 120.166 115.700 -0.053 0.000 2.625 95 S HA 0.584 5.053 4.470 -0.001 0.000 0.271 95 S C -1.281 173.206 174.600 -0.187 0.000 1.161 95 S CA -1.015 57.129 58.200 -0.093 0.000 0.820 95 S CB 1.965 65.095 63.200 -0.116 0.000 1.137 95 S HN 0.586 nan 8.310 nan 0.000 0.470 96 Q N 0.478 120.141 119.800 -0.228 0.000 2.266 96 Q HA 0.434 4.774 4.340 -0.001 0.000 0.261 96 Q C -2.095 173.514 176.000 -0.651 0.000 0.985 96 Q CA -2.472 53.096 55.803 -0.391 0.000 0.873 96 Q CB 1.661 30.359 28.738 -0.067 0.000 1.306 96 Q HN 0.403 nan 8.270 nan 0.000 0.447 97 P HA -0.186 nan 4.420 nan 0.000 0.217 97 P C 0.257 177.150 177.300 -0.680 0.000 1.148 97 P CA 1.407 64.010 63.100 -0.829 0.000 0.828 97 P CB 0.110 31.443 31.700 -0.612 0.000 0.783 98 F N -3.176 116.624 119.950 -0.250 0.000 2.269 98 F HA -0.029 4.498 4.527 -0.001 0.000 0.301 98 F C 1.431 177.308 175.800 0.128 0.000 1.082 98 F CA 0.355 58.231 58.000 -0.207 0.000 1.360 98 F CB -0.836 38.038 39.000 -0.210 0.000 1.041 98 F HN 0.059 nan 8.300 nan 0.000 0.512 99 W N 3.779 125.047 121.300 -0.052 0.000 1.851 99 W HA 0.264 4.924 4.660 -0.001 0.000 0.303 99 W C -3.217 173.174 176.519 -0.213 0.000 0.969 99 W CA -1.714 55.603 57.345 -0.047 0.000 1.537 99 W CB 1.205 30.754 29.460 0.149 0.000 1.682 99 W HN -0.223 nan 8.180 nan 0.000 0.367 100 P HA 0.289 nan 4.420 nan 0.000 0.292 100 P C -0.306 176.566 177.300 -0.713 0.000 1.287 100 P CA -0.038 62.604 63.100 -0.763 0.000 0.800 100 P CB 1.697 32.747 31.700 -1.084 0.000 0.945 101 A N 4.396 126.970 122.820 -0.410 0.000 2.376 101 A HA 0.255 4.575 4.320 -0.001 0.000 0.298 101 A C -0.506 177.012 177.584 -0.110 0.000 1.271 101 A CA -0.337 51.582 52.037 -0.196 0.000 0.926 101 A CB -0.918 18.043 19.000 -0.065 0.000 1.141 101 A HN 0.426 nan 8.150 nan 0.000 0.539 102 Y N 2.456 122.761 120.300 0.008 0.000 2.587 102 Y HA 0.189 4.739 4.550 -0.000 0.000 0.344 102 Y C 0.504 176.426 175.900 0.037 0.000 1.061 102 Y CA 0.229 58.362 58.100 0.056 0.000 1.370 102 Y CB 0.480 38.950 38.460 0.017 0.000 1.163 102 Y HN 0.506 nan 8.280 nan 0.000 0.527 103 L N 5.570 126.890 121.223 0.160 0.000 2.397 103 L HA 0.213 4.553 4.340 -0.001 0.000 0.263 103 L C 0.591 177.503 176.870 0.071 0.000 1.136 103 L CA -0.613 54.273 54.840 0.077 0.000 1.019 103 L CB -0.455 41.613 42.059 0.016 0.000 1.352 103 L HN 0.668 nan 8.230 nan 0.000 0.420 104 T N -1.995 112.609 114.554 0.083 0.000 2.726 104 T HA 0.308 4.657 4.350 -0.001 0.000 0.294 104 T C 1.468 176.187 174.700 0.031 0.000 1.013 104 T CA -0.013 62.121 62.100 0.056 0.000 0.996 104 T CB 1.707 70.603 68.868 0.046 0.000 1.016 104 T HN 0.415 nan 8.240 nan 0.000 0.529 105 A N 0.708 123.541 122.820 0.021 0.000 1.908 105 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 105 A C 2.175 179.768 177.584 0.015 0.000 1.181 105 A CA 1.876 53.921 52.037 0.013 0.000 0.627 105 A CB -1.129 17.876 19.000 0.009 0.000 0.818 105 A HN 0.936 nan 8.150 nan 0.000 0.445 106 E N -0.140 120.070 120.200 0.017 0.000 2.110 106 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 106 E C 2.162 178.776 176.600 0.023 0.000 0.988 106 E CA 1.322 57.732 56.400 0.017 0.000 0.804 106 E CB -0.231 29.478 29.700 0.015 0.000 0.745 106 E HN 0.597 nan 8.360 nan 0.000 0.458 107 R N 0.031 120.549 120.500 0.029 0.000 2.090 107 R HA 0.068 4.407 4.340 -0.001 0.000 0.228 107 R C 2.301 178.618 176.300 0.028 0.000 1.110 107 R CA 0.864 56.984 56.100 0.034 0.000 0.973 107 R CB -0.247 30.080 30.300 0.044 0.000 0.869 107 R HN 0.199 nan 8.270 nan 0.000 0.440 108 I N 0.669 121.252 120.570 0.021 0.000 2.315 108 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 108 I C 2.462 178.588 176.117 0.015 0.000 1.117 108 I CA 1.094 62.401 61.300 0.012 0.000 1.404 108 I CB -0.253 37.749 38.000 0.003 0.000 1.071 108 I HN 0.159 nan 8.210 nan 0.000 0.419 109 A N 0.132 122.962 122.820 0.016 0.000 2.019 109 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 109 A C 2.205 179.804 177.584 0.025 0.000 1.164 109 A CA 1.410 53.457 52.037 0.018 0.000 0.644 109 A CB -0.389 18.621 19.000 0.015 0.000 0.805 109 A HN 0.314 nan 8.150 nan 0.000 0.449 110 K N -0.691 119.727 120.400 0.030 0.000 2.487 110 K HA 0.224 4.544 4.320 -0.001 0.000 0.192 110 K C 0.315 176.946 176.600 0.051 0.000 1.027 110 K CA 0.481 56.794 56.287 0.043 0.000 1.054 110 K CB 0.057 32.586 32.500 0.047 0.000 0.824 110 K HN 0.366 nan 8.250 nan 0.000 0.510 111 A N 1.837 124.678 122.820 0.037 0.000 3.047 111 A HA 0.250 4.569 4.320 -0.001 0.000 0.337 111 A C -2.020 175.578 177.584 0.024 0.000 1.143 111 A CA -1.112 50.942 52.037 0.029 0.000 0.905 111 A CB 0.267 19.277 19.000 0.017 0.000 1.088 111 A HN -0.023 nan 8.150 nan 0.000 0.488 112 P HA -0.109 nan 4.420 nan 0.000 0.223 112 P C 0.709 178.026 177.300 0.029 0.000 1.151 112 P CA 1.079 64.197 63.100 0.031 0.000 0.787 112 P CB 0.230 31.954 31.700 0.040 0.000 0.788 113 K N -0.684 119.731 120.400 0.026 0.000 2.404 113 K HA 0.114 4.433 4.320 -0.001 0.000 0.194 113 K C 0.675 177.288 176.600 0.022 0.000 1.023 113 K CA -0.420 55.885 56.287 0.029 0.000 1.094 113 K CB -0.097 32.421 32.500 0.029 0.000 0.841 113 K HN 0.119 nan 8.250 nan 0.000 0.523 114 L N 2.022 123.250 121.223 0.008 0.000 2.410 114 L HA 0.016 4.355 4.340 -0.001 0.000 0.273 114 L C 0.740 177.603 176.870 -0.011 0.000 1.144 114 L CA 0.629 55.462 54.840 -0.011 0.000 0.863 114 L CB 0.565 42.612 42.059 -0.019 0.000 1.140 114 L HN -0.103 nan 8.230 nan 0.000 0.463 115 K N 4.567 124.950 120.400 -0.028 0.000 2.424 115 K HA 0.301 4.621 4.320 -0.001 0.000 0.198 115 K C -0.733 175.812 176.600 -0.092 0.000 1.190 115 K CA 0.023 56.301 56.287 -0.014 0.000 0.935 115 K CB 0.559 33.111 32.500 0.088 0.000 1.087 115 K HN 0.448 nan 8.250 nan 0.000 0.524 116 L N 0.891 121.989 121.223 -0.208 0.000 2.406 116 L HA 0.518 4.858 4.340 -0.001 0.000 0.272 116 L C -1.650 175.093 176.870 -0.212 0.000 0.980 116 L CA -0.691 53.981 54.840 -0.281 0.000 0.831 116 L CB 1.730 43.428 42.059 -0.603 0.000 1.253 116 L HN 0.062 nan 8.230 nan 0.000 0.406 117 A N 6.153 128.879 122.820 -0.157 0.000 2.249 117 A HA 0.642 4.962 4.320 -0.001 0.000 0.314 117 A C -1.134 176.371 177.584 -0.131 0.000 1.290 117 A CA -0.385 51.575 52.037 -0.129 0.000 0.893 117 A CB 0.396 19.326 19.000 -0.116 0.000 1.165 117 A HN 0.774 nan 8.150 nan 0.000 0.530 118 L N 2.894 124.046 121.223 -0.118 0.000 2.313 118 L HA 0.474 4.813 4.340 -0.001 0.000 0.283 118 L C -0.325 176.496 176.870 -0.081 0.000 1.013 118 L CA -0.266 54.506 54.840 -0.114 0.000 0.816 118 L CB 1.896 43.878 42.059 -0.129 0.000 1.236 118 L HN 0.657 nan 8.230 nan 0.000 0.419 119 T N 4.314 118.818 114.554 -0.084 0.000 2.727 119 T HA 0.337 4.687 4.350 -0.001 0.000 0.298 119 T C 0.339 174.947 174.700 -0.153 0.000 0.942 119 T CA -0.340 61.718 62.100 -0.070 0.000 0.997 119 T CB 1.000 69.858 68.868 -0.016 0.000 0.917 119 T HN 0.645 nan 8.240 nan 0.000 0.487 120 A N 3.688 126.383 122.820 -0.208 0.000 2.915 120 A HA 0.685 5.005 4.320 -0.001 0.000 0.292 120 A C 1.113 178.291 177.584 -0.676 0.000 1.632 120 A CA 0.213 52.058 52.037 -0.320 0.000 1.337 120 A CB -0.953 17.930 19.000 -0.194 0.000 1.111 120 A HN 1.190 nan 8.150 nan 0.000 0.569 121 G N 0.379 108.895 108.800 -0.475 0.000 2.291 121 G HA2 0.231 4.190 3.960 -0.001 0.000 0.249 121 G HA3 0.231 4.190 3.960 -0.001 0.000 0.249 121 G C -1.146 173.680 174.900 -0.124 0.000 1.340 121 G CA -0.446 44.443 45.100 -0.351 0.000 1.017 121 G HN 0.726 nan 8.290 nan 0.000 0.470 122 I N 1.062 121.599 120.570 -0.055 0.000 2.569 122 I HA 0.631 4.801 4.170 -0.001 0.000 0.290 122 I C 0.318 176.471 176.117 0.059 0.000 1.088 122 I CA 0.118 61.434 61.300 0.026 0.000 1.047 122 I CB 2.087 40.127 38.000 0.066 0.000 1.237 122 I HN 2.073 nan 8.210 nan 0.000 0.421 123 G N 3.154 112.025 108.800 0.119 0.000 3.373 123 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.685 123 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.685 123 G C -0.285 174.719 174.900 0.172 0.000 1.166 123 G CA -0.651 44.567 45.100 0.198 0.000 1.063 123 G HN 0.546 nan 8.290 nan 0.000 0.481 124 S N 1.042 116.797 115.700 0.091 0.000 2.601 124 S HA 0.146 4.616 4.470 -0.001 0.000 0.244 124 S C 1.693 176.154 174.600 -0.232 0.000 1.001 124 S CA 0.260 58.362 58.200 -0.162 0.000 0.984 124 S CB 0.124 63.172 63.200 -0.253 0.000 0.842 124 S HN 0.841 nan 8.310 nan 0.000 0.474 125 D N 1.404 121.831 120.400 0.045 0.000 2.348 125 D HA -0.174 4.466 4.640 -0.001 0.000 0.216 125 D C 1.258 177.628 176.300 0.117 0.000 0.970 125 D CA 0.697 54.762 54.000 0.109 0.000 0.889 125 D CB -0.389 40.541 40.800 0.217 0.000 0.912 125 D HN 0.668 nan 8.370 nan 0.000 0.524 126 H N 0.209 119.335 119.070 0.093 0.000 2.547 126 H HA 0.188 4.744 4.556 -0.001 0.000 0.266 126 H C 0.323 175.716 175.328 0.109 0.000 0.988 126 H CA -0.154 55.974 56.048 0.133 0.000 1.147 126 H CB -0.292 29.343 29.762 -0.212 0.000 1.365 126 H HN -0.039 nan 8.280 nan 0.000 0.589 127 V N 2.477 122.193 119.914 -0.329 0.000 2.427 127 V HA 0.021 4.140 4.120 -0.001 0.000 0.286 127 V C 0.230 176.276 176.094 -0.080 0.000 1.034 127 V CA -0.950 61.235 62.300 -0.192 0.000 0.893 127 V CB 1.945 33.593 31.823 -0.292 0.000 0.982 127 V HN 0.215 nan 8.190 nan 0.000 0.452 128 D N 4.011 124.398 120.400 -0.022 0.000 2.349 128 D HA 0.088 4.727 4.640 -0.001 0.000 0.266 128 D C 0.973 177.250 176.300 -0.038 0.000 1.293 128 D CA 0.278 54.273 54.000 -0.009 0.000 0.926 128 D CB 0.906 41.710 40.800 0.007 0.000 1.090 128 D HN 0.471 nan 8.370 nan 0.000 0.502 129 L N 2.947 124.143 121.223 -0.045 0.000 2.109 129 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 129 L C 2.306 179.150 176.870 -0.043 0.000 1.086 129 L CA 0.616 55.415 54.840 -0.068 0.000 0.760 129 L CB -0.294 41.712 42.059 -0.088 0.000 0.910 129 L HN 0.412 nan 8.230 nan 0.000 0.437 130 Q N 0.704 120.491 119.800 -0.022 0.000 2.061 130 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 130 Q C 2.234 178.224 176.000 -0.016 0.000 0.984 130 Q CA 2.388 58.182 55.803 -0.015 0.000 0.846 130 Q CB -0.335 28.400 28.738 -0.005 0.000 0.902 130 Q HN 0.430 nan 8.270 nan 0.000 0.421 131 A N 0.016 122.827 122.820 -0.015 0.000 1.933 131 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 131 A C 2.252 179.823 177.584 -0.020 0.000 1.175 131 A CA 1.904 53.933 52.037 -0.013 0.000 0.628 131 A CB -1.070 17.926 19.000 -0.008 0.000 0.814 131 A HN 0.518 nan 8.150 nan 0.000 0.444 132 A N -0.202 122.598 122.820 -0.034 0.000 1.930 132 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 132 A C 2.103 179.666 177.584 -0.035 0.000 1.175 132 A CA 1.335 53.346 52.037 -0.042 0.000 0.627 132 A CB -0.531 18.429 19.000 -0.067 0.000 0.815 132 A HN 0.478 nan 8.150 nan 0.000 0.443 133 I N 0.102 120.652 120.570 -0.034 0.000 2.099 133 I HA -0.275 3.894 4.170 -0.001 0.000 0.239 133 I C 1.928 178.036 176.117 -0.015 0.000 1.066 133 I CA 1.727 63.012 61.300 -0.025 0.000 1.324 133 I CB -0.430 37.556 38.000 -0.024 0.000 1.037 133 I HN 0.253 nan 8.210 nan 0.000 0.401 134 D N 0.631 121.024 120.400 -0.012 0.000 2.149 134 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 134 D C 1.468 177.765 176.300 -0.005 0.000 0.990 134 D CA 1.235 55.231 54.000 -0.007 0.000 0.839 134 D CB -0.435 40.362 40.800 -0.005 0.000 0.948 134 D HN 0.420 nan 8.370 nan 0.000 0.460 135 N N 0.299 118.995 118.700 -0.007 0.000 2.268 135 N HA -0.028 4.712 4.740 -0.001 0.000 0.204 135 N C -0.232 175.276 175.510 -0.004 0.000 1.124 135 N CA -0.039 53.009 53.050 -0.003 0.000 0.838 135 N CB 0.391 38.876 38.487 -0.003 0.000 0.994 135 N HN 0.022 nan 8.380 nan 0.000 0.489 136 N N 0.798 119.494 118.700 -0.006 0.000 2.754 136 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 136 N C -1.107 174.400 175.510 -0.005 0.000 1.093 136 N CA 0.370 53.418 53.050 -0.004 0.000 0.699 136 N CB -1.329 37.160 38.487 0.004 0.000 1.016 136 N HN 0.303 nan 8.380 nan 0.000 0.552 137 I N 0.082 120.642 120.570 -0.018 0.000 2.428 137 I HA 0.191 4.361 4.170 -0.001 0.000 0.296 137 I C 0.787 176.882 176.117 -0.037 0.000 0.985 137 I CA -0.467 60.816 61.300 -0.028 0.000 1.260 137 I CB 1.435 39.410 38.000 -0.040 0.000 1.389 137 I HN 0.003 nan 8.210 nan 0.000 0.484 138 T N 5.470 120.000 114.554 -0.040 0.000 2.794 138 T HA 0.327 4.676 4.350 -0.001 0.000 0.296 138 T C -0.193 174.458 174.700 -0.081 0.000 0.949 138 T CA -0.357 61.716 62.100 -0.045 0.000 1.101 138 T CB 0.793 69.647 68.868 -0.023 0.000 0.905 138 T HN 0.199 nan 8.240 nan 0.000 0.516 139 V N 3.002 122.865 119.914 -0.084 0.000 2.384 139 V HA 0.765 4.884 4.120 -0.001 0.000 0.287 139 V C 0.156 176.196 176.094 -0.090 0.000 1.020 139 V CA -0.797 61.436 62.300 -0.112 0.000 0.850 139 V CB 1.054 32.789 31.823 -0.147 0.000 0.987 139 V HN 1.076 nan 8.190 nan 0.000 0.436 140 A N 4.776 127.544 122.820 -0.086 0.000 2.413 140 A HA 1.004 5.324 4.320 -0.001 0.000 0.307 140 A C -0.548 176.990 177.584 -0.076 0.000 1.087 140 A CA -0.628 51.380 52.037 -0.048 0.000 0.750 140 A CB 1.851 20.840 19.000 -0.018 0.000 1.296 140 A HN 0.936 nan 8.150 nan 0.000 0.423 141 E N -0.487 119.680 120.200 -0.056 0.000 2.449 141 E HA 0.574 4.924 4.350 -0.001 0.000 0.278 141 E C -1.664 174.848 176.600 -0.147 0.000 0.992 141 E CA -0.980 55.366 56.400 -0.091 0.000 0.807 141 E CB 1.663 31.339 29.700 -0.039 0.000 1.350 141 E HN 0.257 nan 8.360 nan 0.000 0.462 142 V N 2.012 121.832 119.914 -0.157 0.000 2.174 142 V HA 0.151 4.271 4.120 -0.001 0.000 0.259 142 V C -0.023 176.089 176.094 0.030 0.000 1.261 142 V CA -0.463 61.702 62.300 -0.224 0.000 1.137 142 V CB -0.195 31.538 31.823 -0.150 0.000 1.290 142 V HN 0.690 nan 8.190 nan 0.000 0.486 143 T N 3.198 117.853 114.554 0.169 0.000 2.891 143 T HA -0.013 4.337 4.350 -0.001 0.000 0.296 143 T C 0.691 175.467 174.700 0.127 0.000 1.025 143 T CA 0.918 63.119 62.100 0.168 0.000 1.149 143 T CB -0.127 68.880 68.868 0.231 0.000 1.007 143 T HN 0.736 nan 8.240 nan 0.000 0.528 144 Y N -0.598 119.624 120.300 -0.131 0.000 4.897 144 Y HA -0.366 4.183 4.550 -0.001 0.000 0.263 144 Y C 2.168 177.844 175.900 -0.373 0.000 0.945 144 Y CA 0.802 58.650 58.100 -0.421 0.000 1.858 144 Y CB -2.242 35.617 38.460 -1.001 0.000 1.296 144 Y HN 0.959 nan 8.280 nan 0.000 0.490 145 C N 0.861 120.227 119.300 0.110 0.000 2.403 145 C HA -0.119 4.341 4.460 -0.001 0.000 0.279 145 C C 1.742 176.914 174.990 0.303 0.000 1.269 145 C CA 1.750 60.934 59.018 0.276 0.000 1.774 145 C CB -0.980 26.950 27.740 0.317 0.000 1.993 145 C HN 0.790 nan 8.230 nan 0.000 0.496 146 N N -0.417 118.435 118.700 0.252 0.000 2.232 146 N HA 0.133 4.873 4.740 -0.001 0.000 0.240 146 N C 0.728 176.361 175.510 0.206 0.000 1.307 146 N CA 0.461 53.660 53.050 0.248 0.000 0.859 146 N CB -0.762 37.894 38.487 0.282 0.000 1.260 146 N HN 0.370 nan 8.380 nan 0.000 0.501 147 S N 0.973 116.787 115.700 0.189 0.000 2.370 147 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 147 S C 1.487 176.196 174.600 0.182 0.000 1.033 147 S CA 1.301 59.580 58.200 0.132 0.000 1.011 147 S CB -0.301 62.883 63.200 -0.027 0.000 0.852 147 S HN 0.397 nan 8.310 nan 0.000 0.457 148 N N 1.465 120.318 118.700 0.255 0.000 2.244 148 N HA 0.023 4.762 4.740 -0.001 0.000 0.183 148 N C 1.810 177.421 175.510 0.169 0.000 1.016 148 N CA 1.050 54.228 53.050 0.213 0.000 0.866 148 N CB -0.565 38.059 38.487 0.228 0.000 0.980 148 N HN 0.309 nan 8.380 nan 0.000 0.430 149 S N 0.152 115.954 115.700 0.170 0.000 2.370 149 S HA -0.073 4.397 4.470 -0.001 0.000 0.226 149 S C 2.196 176.881 174.600 0.143 0.000 1.033 149 S CA 0.942 59.228 58.200 0.144 0.000 1.011 149 S CB -0.396 62.885 63.200 0.133 0.000 0.852 149 S HN 0.099 nan 8.310 nan 0.000 0.457 150 V N 2.066 122.064 119.914 0.140 0.000 2.427 150 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 150 V C 2.696 178.877 176.094 0.145 0.000 1.051 150 V CA 1.485 63.865 62.300 0.133 0.000 1.048 150 V CB -1.287 30.610 31.823 0.124 0.000 0.666 150 V HN 0.547 nan 8.190 nan 0.000 0.456 151 A N -0.156 122.740 122.820 0.127 0.000 1.933 151 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 151 A C 2.155 179.801 177.584 0.104 0.000 1.175 151 A CA 1.803 53.904 52.037 0.105 0.000 0.628 151 A CB -0.435 18.626 19.000 0.101 0.000 0.814 151 A HN 0.633 nan 8.150 nan 0.000 0.444 152 E N -1.274 119.000 120.200 0.123 0.000 2.058 152 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 152 E C 1.973 178.642 176.600 0.116 0.000 0.997 152 E CA 1.623 58.091 56.400 0.113 0.000 0.801 152 E CB -0.324 29.449 29.700 0.122 0.000 0.746 152 E HN 0.839 nan 8.360 nan 0.000 0.450 153 H N 0.165 119.262 119.070 0.046 0.000 2.387 153 H HA -0.088 4.467 4.556 -0.000 0.000 0.299 153 H C 2.027 177.361 175.328 0.009 0.000 1.090 153 H CA 1.396 57.466 56.048 0.037 0.000 1.332 153 H CB 0.008 29.805 29.762 0.058 0.000 1.386 153 H HN -0.065 nan 8.280 nan 0.000 0.516 154 V N -0.547 119.444 119.914 0.129 0.000 2.255 154 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 154 V C 2.441 178.507 176.094 -0.047 0.000 1.051 154 V CA 1.753 64.071 62.300 0.029 0.000 1.018 154 V CB -0.663 31.177 31.823 0.028 0.000 0.641 154 V HN 0.303 nan 8.190 nan 0.000 0.445 155 V N -0.517 119.366 119.914 -0.051 0.000 2.343 155 V HA -0.371 3.749 4.120 -0.001 0.000 0.247 155 V C 2.328 178.343 176.094 -0.132 0.000 1.051 155 V CA 2.580 64.803 62.300 -0.128 0.000 1.036 155 V CB -0.622 31.139 31.823 -0.103 0.000 0.654 155 V HN 0.566 nan 8.190 nan 0.000 0.451 156 M N -0.976 118.570 119.600 -0.090 0.000 2.108 156 M HA -0.251 4.229 4.480 -0.001 0.000 0.261 156 M C 2.171 178.406 176.300 -0.109 0.000 1.066 156 M CA 2.145 57.386 55.300 -0.098 0.000 1.107 156 M CB -0.104 32.412 32.600 -0.141 0.000 1.356 156 M HN 0.264 nan 8.290 nan 0.000 0.406 157 M N -1.016 118.505 119.600 -0.131 0.000 2.288 157 M HA -0.131 4.348 4.480 -0.001 0.000 0.266 157 M C 1.931 178.156 176.300 -0.125 0.000 1.072 157 M CA 0.796 56.026 55.300 -0.117 0.000 1.132 157 M CB -0.133 32.398 32.600 -0.117 0.000 1.386 157 M HN 0.182 nan 8.290 nan 0.000 0.432 158 V N 0.933 120.757 119.914 -0.149 0.000 2.295 158 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 158 V C 2.240 178.198 176.094 -0.227 0.000 1.049 158 V CA 1.703 63.886 62.300 -0.194 0.000 1.024 158 V CB -0.578 31.119 31.823 -0.210 0.000 0.648 158 V HN 0.445 nan 8.190 nan 0.000 0.447 159 L N 0.103 121.207 121.223 -0.198 0.000 2.027 159 L HA -0.041 4.299 4.340 -0.001 0.000 0.206 159 L C 2.712 179.514 176.870 -0.113 0.000 1.074 159 L CA 1.712 56.450 54.840 -0.170 0.000 0.745 159 L CB -1.286 40.688 42.059 -0.142 0.000 0.898 159 L HN 0.458 nan 8.230 nan 0.000 0.433 160 G N 0.354 109.123 108.800 -0.051 0.000 2.476 160 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 160 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 160 G C 1.621 176.535 174.900 0.024 0.000 1.164 160 G CA 0.905 46.041 45.100 0.060 0.000 0.768 160 G HN 0.217 nan 8.290 nan 0.000 0.560 161 L N -0.071 121.118 121.223 -0.056 0.000 2.027 161 L HA -0.072 4.268 4.340 -0.001 0.000 0.206 161 L C 3.049 179.829 176.870 -0.151 0.000 1.074 161 L CA 0.614 55.424 54.840 -0.050 0.000 0.745 161 L CB -0.523 41.512 42.059 -0.040 0.000 0.898 161 L HN 0.117 nan 8.230 nan 0.000 0.433 162 V N -0.183 119.489 119.914 -0.403 0.000 2.358 162 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 162 V C 2.411 178.453 176.094 -0.088 0.000 1.047 162 V CA 1.644 63.662 62.300 -0.470 0.000 1.035 162 V CB -0.617 30.891 31.823 -0.526 0.000 0.658 162 V HN 0.422 nan 8.190 nan 0.000 0.452 163 R N -0.078 120.378 120.500 -0.074 0.000 2.275 163 R HA 0.070 4.410 4.340 -0.001 0.000 0.199 163 R C 0.794 177.104 176.300 0.017 0.000 0.989 163 R CA 0.540 56.622 56.100 -0.029 0.000 1.016 163 R CB -0.232 30.030 30.300 -0.064 0.000 0.918 163 R HN 0.523 nan 8.270 nan 0.000 0.473 164 N N -0.674 118.062 118.700 0.060 0.000 2.814 164 N HA -0.230 4.510 4.740 -0.001 0.000 0.247 164 N C 0.165 175.785 175.510 0.185 0.000 1.089 164 N CA 0.198 53.316 53.050 0.114 0.000 0.682 164 N CB -1.411 37.130 38.487 0.090 0.000 0.970 164 N HN 0.264 nan 8.380 nan 0.000 0.554 165 Y N 0.648 120.960 120.300 0.020 0.000 2.089 165 Y HA 0.006 4.556 4.550 -0.001 0.000 0.282 165 Y C 1.969 177.909 175.900 0.066 0.000 1.139 165 Y CA 2.110 60.227 58.100 0.028 0.000 1.123 165 Y CB -0.668 37.789 38.460 -0.005 0.000 0.980 165 Y HN 0.421 nan 8.280 nan 0.000 0.493 166 I N 0.311 120.918 120.570 0.063 0.000 2.118 166 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 166 I C -0.565 175.574 176.117 0.037 0.000 1.070 166 I CA 1.872 63.141 61.300 -0.052 0.000 1.327 166 I CB -1.556 36.417 38.000 -0.044 0.000 1.034 166 I HN 0.188 nan 8.210 nan 0.000 0.405 167 P HA -0.070 nan 4.420 nan 0.000 0.218 167 P C 1.632 179.021 177.300 0.149 0.000 1.149 167 P CA 1.293 64.430 63.100 0.062 0.000 0.817 167 P CB 0.028 31.804 31.700 0.126 0.000 0.785 168 S N -1.322 114.517 115.700 0.232 0.000 2.383 168 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 168 S C 1.902 176.642 174.600 0.234 0.000 1.026 168 S CA 1.275 59.643 58.200 0.280 0.000 0.981 168 S CB -1.167 62.161 63.200 0.214 0.000 0.818 168 S HN 0.316 nan 8.310 nan 0.000 0.472 169 H N 1.911 121.039 119.070 0.098 0.000 2.387 169 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 169 H C 1.559 176.898 175.328 0.018 0.000 1.099 169 H CA 1.811 57.880 56.048 0.034 0.000 1.315 169 H CB -0.294 29.396 29.762 -0.121 0.000 1.380 169 H HN 0.200 nan 8.280 nan 0.000 0.513 170 D N -0.390 119.960 120.400 -0.084 0.000 2.117 170 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 170 D C 1.986 178.177 176.300 -0.182 0.000 0.987 170 D CA 1.101 54.981 54.000 -0.201 0.000 0.829 170 D CB -0.651 39.999 40.800 -0.250 0.000 0.961 170 D HN 0.531 nan 8.370 nan 0.000 0.460 171 W N 1.629 122.891 121.300 -0.064 0.000 2.358 171 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 171 W C 2.643 179.130 176.519 -0.053 0.000 1.208 171 W CA 1.035 58.353 57.345 -0.045 0.000 1.274 171 W CB -0.236 29.200 29.460 -0.041 0.000 1.138 171 W HN -0.058 nan 8.180 nan 0.000 0.515 172 A N 1.349 124.247 122.820 0.130 0.000 1.855 172 A HA -0.217 4.103 4.320 -0.001 0.000 0.215 172 A C 1.972 179.541 177.584 -0.025 0.000 1.191 172 A CA 2.030 54.098 52.037 0.051 0.000 0.613 172 A CB -0.961 18.044 19.000 0.008 0.000 0.829 172 A HN 0.454 nan 8.150 nan 0.000 0.442 173 R N -0.861 119.519 120.500 -0.200 0.000 2.189 173 R HA 0.016 4.356 4.340 -0.001 0.000 0.218 173 R C 0.578 176.845 176.300 -0.056 0.000 1.074 173 R CA 1.413 57.419 56.100 -0.156 0.000 0.991 173 R CB -0.471 29.671 30.300 -0.262 0.000 0.883 173 R HN 0.315 nan 8.270 nan 0.000 0.457 174 N N 0.411 119.091 118.700 -0.033 0.000 2.398 174 N HA 0.064 4.804 4.740 -0.001 0.000 0.188 174 N C 0.689 176.247 175.510 0.080 0.000 1.122 174 N CA 1.018 54.071 53.050 0.005 0.000 0.866 174 N CB 1.122 39.580 38.487 -0.048 0.000 0.970 174 N HN 0.601 nan 8.380 nan 0.000 0.462 175 G N -1.053 107.813 108.800 0.110 0.000 2.176 175 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.232 175 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.232 175 G C 0.515 175.530 174.900 0.192 0.000 0.986 175 G CA 0.001 45.179 45.100 0.129 0.000 0.643 175 G HN 0.623 nan 8.290 nan 0.000 0.522 176 G N -2.087 106.879 108.800 0.277 0.000 2.531 176 G HA2 0.546 4.506 3.960 -0.001 0.000 0.281 176 G HA3 0.546 4.506 3.960 -0.001 0.000 0.281 176 G C 0.484 175.593 174.900 0.348 0.000 1.382 176 G CA 0.254 45.549 45.100 0.324 0.000 1.045 176 G HN 0.510 nan 8.290 nan 0.000 0.533 177 W N -1.422 119.854 121.300 -0.040 0.000 4.757 177 W HA 0.030 4.689 4.660 -0.001 0.000 0.172 177 W C -0.170 176.209 176.519 -0.232 0.000 3.206 177 W CA 0.385 57.681 57.345 -0.083 0.000 1.735 177 W CB 0.105 29.525 29.460 -0.066 0.000 1.720 177 W HN 0.585 nan 8.180 nan 0.000 0.705 178 N N 1.473 120.063 118.700 -0.182 0.000 2.738 178 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 178 N C 0.481 175.673 175.510 -0.530 0.000 1.047 178 N CA 0.882 53.612 53.050 -0.532 0.000 0.707 178 N CB -1.222 36.501 38.487 -1.274 0.000 0.937 178 N HN 0.053 nan 8.380 nan 0.000 0.545 179 I N -0.559 119.792 120.570 -0.364 0.000 2.118 179 I HA -0.295 3.875 4.170 -0.001 0.000 0.241 179 I C 2.584 178.564 176.117 -0.230 0.000 1.070 179 I CA 2.110 63.219 61.300 -0.318 0.000 1.327 179 I CB -1.560 36.317 38.000 -0.205 0.000 1.034 179 I HN 0.519 nan 8.210 nan 0.000 0.405 180 A N 0.534 123.247 122.820 -0.178 0.000 1.972 180 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 180 A C 1.975 179.478 177.584 -0.134 0.000 1.169 180 A CA 1.795 53.754 52.037 -0.130 0.000 0.635 180 A CB -0.616 18.328 19.000 -0.092 0.000 0.810 180 A HN 0.466 nan 8.150 nan 0.000 0.446 181 D N -0.467 119.806 120.400 -0.212 0.000 2.178 181 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 181 D C 1.962 178.240 176.300 -0.037 0.000 0.974 181 D CA 1.426 55.344 54.000 -0.137 0.000 0.841 181 D CB -0.269 40.341 40.800 -0.316 0.000 0.953 181 D HN 0.486 nan 8.370 nan 0.000 0.478 182 C N 0.595 119.816 119.300 -0.132 0.000 2.466 182 C HA -0.057 4.403 4.460 -0.001 0.000 0.278 182 C C 2.704 177.675 174.990 -0.033 0.000 1.288 182 C CA 0.521 59.528 59.018 -0.019 0.000 1.722 182 C CB -0.669 27.023 27.740 -0.080 0.000 2.017 182 C HN 0.299 nan 8.230 nan 0.000 0.488 183 V N -0.639 119.220 119.914 -0.091 0.000 3.647 183 V HA 0.426 4.545 4.120 -0.001 0.000 0.279 183 V C 2.004 178.015 176.094 -0.138 0.000 1.314 183 V CA 1.132 63.362 62.300 -0.117 0.000 1.125 183 V CB -1.091 30.653 31.823 -0.131 0.000 0.907 183 V HN 0.306 nan 8.190 nan 0.000 0.434 184 A N 1.340 124.107 122.820 -0.087 0.000 2.076 184 A HA -0.020 4.299 4.320 -0.001 0.000 0.220 184 A C 2.095 179.624 177.584 -0.091 0.000 1.160 184 A CA 1.575 53.568 52.037 -0.073 0.000 0.653 184 A CB -0.359 18.632 19.000 -0.014 0.000 0.801 184 A HN 0.647 nan 8.150 nan 0.000 0.455 185 R N -0.974 119.474 120.500 -0.088 0.000 2.690 185 R HA 0.229 4.568 4.340 -0.001 0.000 0.419 185 R C -0.338 175.891 176.300 -0.118 0.000 1.090 185 R CA 0.075 56.144 56.100 -0.051 0.000 1.064 185 R CB 0.620 30.938 30.300 0.030 0.000 1.391 185 R HN 0.230 nan 8.270 nan 0.000 0.586 186 S N 0.523 116.027 115.700 -0.327 0.000 2.433 186 S HA 0.516 4.986 4.470 -0.001 0.000 0.310 186 S C -1.088 173.230 174.600 -0.470 0.000 1.097 186 S CA -0.410 57.644 58.200 -0.243 0.000 1.103 186 S CB 0.406 63.518 63.200 -0.146 0.000 0.992 186 S HN 0.183 nan 8.310 nan 0.000 0.469 187 Y N 1.611 121.909 120.300 -0.003 0.000 2.630 187 Y HA 0.487 5.037 4.550 -0.001 0.000 0.337 187 Y C 0.189 176.071 175.900 -0.031 0.000 1.051 187 Y CA -1.120 56.978 58.100 -0.003 0.000 1.121 187 Y CB 0.973 39.447 38.460 0.024 0.000 1.299 187 Y HN 0.486 nan 8.280 nan 0.000 0.498 188 D N 0.164 120.662 120.400 0.163 0.000 2.283 188 D HA 0.210 4.850 4.640 -0.001 0.000 0.248 188 D C 0.963 177.302 176.300 0.066 0.000 1.072 188 D CA -0.140 53.909 54.000 0.082 0.000 0.929 188 D CB 1.909 42.751 40.800 0.070 0.000 1.182 188 D HN 0.420 nan 8.370 nan 0.000 0.433 189 V N -1.161 118.767 119.914 0.023 0.000 3.129 189 V HA 0.012 4.132 4.120 -0.001 0.000 0.259 189 V C 0.862 176.966 176.094 0.016 0.000 1.116 189 V CA 0.335 62.624 62.300 -0.017 0.000 1.127 189 V CB -0.785 30.979 31.823 -0.099 0.000 0.742 189 V HN 0.516 nan 8.190 nan 0.000 0.474 190 E N 1.366 121.597 120.200 0.051 0.000 2.694 190 E HA 0.253 4.603 4.350 -0.001 0.000 0.250 190 E C 1.398 177.998 176.600 0.001 0.000 0.963 190 E CA 0.966 57.386 56.400 0.034 0.000 0.949 190 E CB -0.215 29.508 29.700 0.039 0.000 0.911 190 E HN 0.765 nan 8.360 nan 0.000 0.500 191 G N 3.899 112.655 108.800 -0.073 0.000 2.205 191 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.261 191 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.261 191 G C 0.433 175.327 174.900 -0.010 0.000 0.980 191 G CA 0.362 45.417 45.100 -0.075 0.000 0.632 191 G HN 0.530 nan 8.290 nan 0.000 0.533 192 M N 1.047 120.644 119.600 -0.004 0.000 2.232 192 M HA 0.276 4.756 4.480 -0.001 0.000 0.321 192 M C 0.580 176.908 176.300 0.047 0.000 1.101 192 M CA 0.145 55.483 55.300 0.063 0.000 1.181 192 M CB 0.301 32.925 32.600 0.041 0.000 1.432 192 M HN 0.173 nan 8.290 nan 0.000 0.457 193 H N 0.586 119.743 119.070 0.146 0.000 2.489 193 H HA 0.444 4.999 4.556 -0.001 0.000 0.322 193 H C -1.045 174.331 175.328 0.079 0.000 1.091 193 H CA -0.439 55.719 56.048 0.184 0.000 1.291 193 H CB 1.789 31.618 29.762 0.112 0.000 1.436 193 H HN 0.356 nan 8.280 nan 0.000 0.480 194 V N 2.969 123.016 119.914 0.221 0.000 2.604 194 V HA 0.726 4.846 4.120 -0.001 0.000 0.305 194 V C -0.395 175.797 176.094 0.162 0.000 1.043 194 V CA -0.385 61.986 62.300 0.119 0.000 0.888 194 V CB 1.906 33.764 31.823 0.058 0.000 0.995 194 V HN 0.904 nan 8.190 nan 0.000 0.429 195 G N 2.488 111.335 108.800 0.078 0.000 2.591 195 G HA2 0.582 4.542 3.960 -0.001 0.000 0.306 195 G HA3 0.582 4.542 3.960 -0.001 0.000 0.306 195 G C -0.876 174.076 174.900 0.087 0.000 1.334 195 G CA -0.386 44.774 45.100 0.101 0.000 0.981 195 G HN 0.877 nan 8.290 nan 0.000 0.491 196 T N 0.258 114.893 114.554 0.134 0.000 2.797 196 T HA 0.459 4.808 4.350 -0.001 0.000 0.279 196 T C -0.268 174.504 174.700 0.120 0.000 0.991 196 T CA -0.389 61.782 62.100 0.119 0.000 0.979 196 T CB 1.225 70.166 68.868 0.121 0.000 0.943 196 T HN 0.346 nan 8.240 nan 0.000 0.444 197 V N 5.108 125.079 119.914 0.095 0.000 2.372 197 V HA 0.635 4.755 4.120 -0.001 0.000 0.261 197 V C 0.595 176.745 176.094 0.093 0.000 1.055 197 V CA 0.442 62.787 62.300 0.076 0.000 0.930 197 V CB -0.733 31.141 31.823 0.086 0.000 1.031 197 V HN 1.456 nan 8.190 nan 0.000 0.479 198 A N 4.795 127.695 122.820 0.133 0.000 2.435 198 A HA 0.351 4.671 4.320 -0.001 0.000 0.686 198 A C 0.067 177.764 177.584 0.190 0.000 0.138 198 A CA -0.071 52.065 52.037 0.165 0.000 0.024 198 A CB -1.134 17.925 19.000 0.099 0.000 3.974 198 A HN 2.223 nan 8.150 nan 0.000 0.548 199 A N 2.337 125.288 122.820 0.219 0.000 3.218 199 A HA 0.707 5.027 4.320 -0.001 0.000 0.321 199 A C 1.024 178.664 177.584 0.093 0.000 1.012 199 A CA 1.034 53.140 52.037 0.115 0.000 0.948 199 A CB -0.643 18.343 19.000 -0.023 0.000 1.050 199 A HN 2.523 nan 8.150 nan 0.000 0.492 200 G N -0.086 108.764 108.800 0.084 0.000 2.666 200 G HA2 0.291 4.251 3.960 -0.001 0.000 0.207 200 G HA3 0.291 4.251 3.960 -0.001 0.000 0.207 200 G C 0.903 175.790 174.900 -0.021 0.000 1.481 200 G CA -0.433 44.699 45.100 0.053 0.000 1.071 200 G HN 0.497 nan 8.290 nan 0.000 0.572 201 R N -1.073 119.351 120.500 -0.126 0.000 2.091 201 R HA -0.021 4.318 4.340 -0.001 0.000 0.238 201 R C 2.526 178.771 176.300 -0.092 0.000 1.136 201 R CA 1.308 57.254 56.100 -0.257 0.000 0.959 201 R CB -0.346 29.506 30.300 -0.746 0.000 0.856 201 R HN 0.457 nan 8.270 nan 0.000 0.437 202 I N -0.687 119.854 120.570 -0.050 0.000 2.235 202 I HA -0.095 4.075 4.170 -0.001 0.000 0.241 202 I C 2.549 178.689 176.117 0.039 0.000 1.085 202 I CA 1.309 62.623 61.300 0.022 0.000 1.378 202 I CB -0.666 37.355 38.000 0.035 0.000 1.076 202 I HN 0.283 nan 8.210 nan 0.000 0.415 203 G N 1.203 110.026 108.800 0.037 0.000 2.422 203 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 203 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 203 G C 1.666 176.587 174.900 0.035 0.000 1.146 203 G CA 0.520 45.650 45.100 0.050 0.000 0.769 203 G HN 0.224 nan 8.290 nan 0.000 0.547 204 L N 0.627 121.862 121.223 0.020 0.000 2.056 204 L HA 0.125 4.464 4.340 -0.001 0.000 0.207 204 L C 2.695 179.582 176.870 0.029 0.000 1.078 204 L CA 1.960 56.799 54.840 -0.001 0.000 0.749 204 L CB -0.545 41.511 42.059 -0.005 0.000 0.901 204 L HN 0.205 nan 8.230 nan 0.000 0.433 205 R N -0.784 119.750 120.500 0.057 0.000 2.081 205 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 205 R C 2.070 178.411 176.300 0.068 0.000 1.131 205 R CA 2.002 58.150 56.100 0.080 0.000 0.960 205 R CB -0.973 29.397 30.300 0.115 0.000 0.856 205 R HN 0.295 nan 8.270 nan 0.000 0.436 206 V N 0.893 120.842 119.914 0.057 0.000 2.332 206 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 206 V C 2.302 178.419 176.094 0.039 0.000 1.055 206 V CA 2.021 64.347 62.300 0.044 0.000 1.038 206 V CB -0.472 31.373 31.823 0.037 0.000 0.651 206 V HN 0.321 nan 8.190 nan 0.000 0.450 207 L N -0.825 120.420 121.223 0.037 0.000 2.046 207 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 207 L C 2.769 179.667 176.870 0.047 0.000 1.077 207 L CA 1.636 56.498 54.840 0.037 0.000 0.747 207 L CB -0.594 41.472 42.059 0.012 0.000 0.896 207 L HN 0.215 nan 8.230 nan 0.000 0.432 208 R N -0.030 120.498 120.500 0.047 0.000 2.081 208 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 208 R C 2.288 178.639 176.300 0.085 0.000 1.131 208 R CA 1.173 57.307 56.100 0.057 0.000 0.960 208 R CB -0.346 29.987 30.300 0.054 0.000 0.856 208 R HN 0.342 nan 8.270 nan 0.000 0.436 209 L N 0.432 121.712 121.223 0.096 0.000 2.141 209 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 209 L C 2.086 179.096 176.870 0.233 0.000 1.094 209 L CA 1.056 55.984 54.840 0.146 0.000 0.763 209 L CB -0.239 41.890 42.059 0.116 0.000 0.908 209 L HN 0.205 nan 8.230 nan 0.000 0.437 210 L N -0.959 120.349 121.223 0.142 0.000 2.509 210 L HA 0.075 4.415 4.340 -0.001 0.000 0.222 210 L C 2.733 179.745 176.870 0.236 0.000 1.123 210 L CA 0.230 55.164 54.840 0.157 0.000 0.856 210 L CB -0.482 41.553 42.059 -0.039 0.000 0.985 210 L HN 0.146 nan 8.230 nan 0.000 0.456 211 A N 1.741 124.651 122.820 0.150 0.000 1.892 211 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 211 A C -0.018 177.619 177.584 0.088 0.000 1.188 211 A CA 1.907 54.000 52.037 0.094 0.000 0.631 211 A CB -1.811 17.224 19.000 0.058 0.000 0.822 211 A HN 0.303 nan 8.150 nan 0.000 0.447 212 P HA -0.052 nan 4.420 nan 0.000 0.226 212 P C 0.726 177.960 177.300 -0.110 0.000 1.153 212 P CA 0.575 63.648 63.100 -0.045 0.000 0.777 212 P CB -0.277 31.349 31.700 -0.123 0.000 0.794 213 F N 0.830 120.752 119.950 -0.047 0.000 2.641 213 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 213 F C 0.693 176.442 175.800 -0.084 0.000 1.146 213 F CA 0.826 58.791 58.000 -0.058 0.000 1.464 213 F CB -0.839 38.127 39.000 -0.056 0.000 1.101 213 F HN -0.073 nan 8.300 nan 0.000 0.585 214 D N -0.210 120.218 120.400 0.047 0.000 2.907 214 D HA -0.210 4.430 4.640 -0.001 0.000 0.226 214 D C 0.128 176.313 176.300 -0.191 0.000 1.141 214 D CA 0.564 54.520 54.000 -0.073 0.000 0.779 214 D CB -1.527 39.231 40.800 -0.070 0.000 1.095 214 D HN 0.267 nan 8.370 nan 0.000 0.430 215 M N -0.292 119.231 119.600 -0.129 0.000 2.255 215 M HA 0.197 4.677 4.480 -0.001 0.000 0.336 215 M C 0.581 176.699 176.300 -0.302 0.000 1.135 215 M CA 0.085 55.261 55.300 -0.208 0.000 1.145 215 M CB 0.660 33.222 32.600 -0.063 0.000 1.473 215 M HN -0.029 nan 8.290 nan 0.000 0.462 216 H N 2.173 121.180 119.070 -0.106 0.000 2.604 216 H HA 0.427 4.982 4.556 -0.000 0.000 0.306 216 H C -0.879 174.501 175.328 0.085 0.000 1.075 216 H CA -0.336 55.644 56.048 -0.112 0.000 1.357 216 H CB 0.528 30.029 29.762 -0.436 0.000 1.426 216 H HN 0.435 nan 8.280 nan 0.000 0.470 217 L N 4.759 126.077 121.223 0.158 0.000 2.289 217 L HA 0.380 4.720 4.340 -0.001 0.000 0.285 217 L C 0.103 177.074 176.870 0.169 0.000 1.049 217 L CA -0.451 54.499 54.840 0.184 0.000 0.804 217 L CB 0.728 42.856 42.059 0.116 0.000 1.195 217 L HN 0.647 nan 8.230 nan 0.000 0.428 218 H N 2.849 122.066 119.070 0.246 0.000 2.690 218 H HA 0.542 5.097 4.556 -0.001 0.000 0.368 218 H C -1.406 174.130 175.328 0.347 0.000 1.150 218 H CA -0.547 55.686 56.048 0.309 0.000 1.174 218 H CB 2.854 32.749 29.762 0.222 0.000 1.684 218 H HN 0.586 nan 8.280 nan 0.000 0.538 219 Y N -0.761 119.710 120.300 0.286 0.000 2.670 219 Y HA 0.564 5.113 4.550 -0.000 0.000 0.334 219 Y C -1.347 174.600 175.900 0.078 0.000 1.185 219 Y CA -0.896 57.308 58.100 0.174 0.000 1.053 219 Y CB 1.848 40.428 38.460 0.200 0.000 1.298 219 Y HN 0.585 nan 8.280 nan 0.000 0.459 220 T N 1.586 116.056 114.554 -0.140 0.000 2.900 220 T HA 0.518 4.868 4.350 -0.001 0.000 0.303 220 T C -2.364 172.359 174.700 0.040 0.000 1.142 220 T CA -0.337 61.493 62.100 -0.450 0.000 1.007 220 T CB 1.688 70.222 68.868 -0.558 0.000 1.156 220 T HN 0.940 nan 8.240 nan 0.000 0.490 221 D N 0.608 121.102 120.400 0.157 0.000 2.623 221 D HA 0.250 4.889 4.640 -0.001 0.000 0.241 221 D C 0.731 177.145 176.300 0.189 0.000 1.241 221 D CA -0.557 53.599 54.000 0.259 0.000 0.788 221 D CB 1.959 43.026 40.800 0.444 0.000 1.413 221 D HN 0.604 nan 8.370 nan 0.000 0.429 222 R N 1.025 121.535 120.500 0.017 0.000 2.105 222 R HA -0.112 4.227 4.340 -0.001 0.000 0.239 222 R C -0.029 176.121 176.300 -0.250 0.000 1.135 222 R CA 1.175 57.173 56.100 -0.171 0.000 0.967 222 R CB -0.021 30.070 30.300 -0.348 0.000 0.861 222 R HN 0.371 nan 8.270 nan 0.000 0.442 223 H N 0.836 119.962 119.070 0.094 0.000 2.541 223 H HA 0.206 4.762 4.556 -0.000 0.000 0.316 223 H C -0.629 174.786 175.328 0.146 0.000 1.043 223 H CA -0.673 55.419 56.048 0.073 0.000 1.232 223 H CB 1.143 30.913 29.762 0.013 0.000 1.406 223 H HN 0.130 nan 8.280 nan 0.000 0.469 224 R N 3.159 123.724 120.500 0.108 0.000 2.543 224 R HA 0.179 4.519 4.340 -0.001 0.000 0.277 224 R C -0.028 176.295 176.300 0.038 0.000 1.074 224 R CA -0.483 55.549 56.100 -0.114 0.000 1.076 224 R CB 0.531 30.438 30.300 -0.655 0.000 0.993 224 R HN 0.500 nan 8.270 nan 0.000 0.459 225 L N 5.490 126.797 121.223 0.139 0.000 2.473 225 L HA 0.220 4.560 4.340 -0.001 0.000 0.268 225 L C -1.703 175.162 176.870 -0.008 0.000 1.215 225 L CA -1.820 53.054 54.840 0.056 0.000 0.823 225 L CB 0.383 42.431 42.059 -0.020 0.000 1.099 225 L HN 0.585 nan 8.230 nan 0.000 0.483 226 P HA -0.041 nan 4.420 nan 0.000 0.268 226 P C 0.312 177.597 177.300 -0.025 0.000 1.208 226 P CA -0.047 63.039 63.100 -0.023 0.000 0.777 226 P CB 0.514 32.207 31.700 -0.013 0.000 0.875 227 E N 2.064 122.244 120.200 -0.033 0.000 2.118 227 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 227 E C 1.713 178.307 176.600 -0.011 0.000 0.992 227 E CA 1.345 57.729 56.400 -0.027 0.000 0.804 227 E CB -0.289 29.392 29.700 -0.032 0.000 0.741 227 E HN 0.499 nan 8.360 nan 0.000 0.458 228 A N 0.364 123.178 122.820 -0.010 0.000 1.933 228 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 228 A C 2.360 179.943 177.584 -0.003 0.000 1.175 228 A CA 1.462 53.496 52.037 -0.005 0.000 0.628 228 A CB -0.542 18.455 19.000 -0.005 0.000 0.814 228 A HN 0.223 nan 8.150 nan 0.000 0.444 229 V N 0.114 120.023 119.914 -0.008 0.000 2.307 229 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 229 V C 2.364 178.450 176.094 -0.013 0.000 1.045 229 V CA 2.126 64.417 62.300 -0.015 0.000 1.024 229 V CB -0.946 30.860 31.823 -0.028 0.000 0.651 229 V HN 0.629 nan 8.190 nan 0.000 0.449 230 E N 0.148 120.348 120.200 -0.000 0.000 2.097 230 E HA -0.300 4.049 4.350 -0.001 0.000 0.196 230 E C 2.261 178.884 176.600 0.038 0.000 1.000 230 E CA 1.540 57.965 56.400 0.041 0.000 0.804 230 E CB -0.182 29.570 29.700 0.087 0.000 0.740 230 E HN 0.544 nan 8.360 nan 0.000 0.454 231 K N 0.634 121.047 120.400 0.022 0.000 2.062 231 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 231 K C 2.190 178.799 176.600 0.016 0.000 1.051 231 K CA 0.985 57.283 56.287 0.019 0.000 0.941 231 K CB 0.031 32.537 32.500 0.011 0.000 0.719 231 K HN 0.095 nan 8.250 nan 0.000 0.440 232 E N 0.912 121.118 120.200 0.011 0.000 2.118 232 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 232 E C 1.338 177.946 176.600 0.013 0.000 0.992 232 E CA 1.104 57.510 56.400 0.010 0.000 0.804 232 E CB 0.089 29.792 29.700 0.006 0.000 0.741 232 E HN 0.247 nan 8.360 nan 0.000 0.458 233 L N 0.644 121.876 121.223 0.015 0.000 2.607 233 L HA 0.132 4.472 4.340 -0.001 0.000 0.228 233 L C 0.184 177.073 176.870 0.033 0.000 1.123 233 L CA -0.243 54.609 54.840 0.020 0.000 0.890 233 L CB -0.046 42.019 42.059 0.010 0.000 1.103 233 L HN 0.099 nan 8.230 nan 0.000 0.468 234 N N 1.705 120.427 118.700 0.036 0.000 2.705 234 N HA -0.175 4.564 4.740 -0.001 0.000 0.255 234 N C -0.328 175.216 175.510 0.057 0.000 1.008 234 N CA 0.663 53.739 53.050 0.045 0.000 0.742 234 N CB -0.922 37.592 38.487 0.045 0.000 0.906 234 N HN 0.327 nan 8.380 nan 0.000 0.541 235 L N 0.759 122.031 121.223 0.082 0.000 2.380 235 L HA 0.183 4.522 4.340 -0.001 0.000 0.273 235 L C 0.982 177.939 176.870 0.144 0.000 1.138 235 L CA 0.106 55.033 54.840 0.145 0.000 0.832 235 L CB 0.855 43.045 42.059 0.219 0.000 1.124 235 L HN 0.003 nan 8.230 nan 0.000 0.454 236 T N 2.544 117.141 114.554 0.073 0.000 2.744 236 T HA 0.153 4.503 4.350 -0.001 0.000 0.291 236 T C -0.368 174.414 174.700 0.136 0.000 0.957 236 T CA -0.322 61.771 62.100 -0.011 0.000 1.002 236 T CB 0.727 69.415 68.868 -0.301 0.000 0.919 236 T HN 0.470 nan 8.240 nan 0.000 0.468 237 W N 5.537 126.752 121.300 -0.141 0.000 2.376 237 W HA 0.310 4.970 4.660 -0.001 0.000 0.322 237 W C -1.024 175.254 176.519 -0.401 0.000 1.160 237 W CA -0.529 56.642 57.345 -0.290 0.000 1.218 237 W CB 0.591 29.910 29.460 -0.234 0.000 1.205 237 W HN 0.623 nan 8.180 nan 0.000 0.559 238 H N 4.255 122.672 119.070 -1.089 0.000 2.547 238 H HA 0.303 4.859 4.556 -0.001 0.000 0.342 238 H C 0.619 175.020 175.328 -1.545 0.000 1.048 238 H CA 0.034 55.493 56.048 -0.982 0.000 1.204 238 H CB 2.128 31.537 29.762 -0.589 0.000 1.493 238 H HN 0.607 nan 8.280 nan 0.000 0.511 239 A N 2.950 125.229 122.820 -0.901 0.000 2.066 239 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 239 A C 1.195 178.516 177.584 -0.439 0.000 1.157 239 A CA 1.355 53.018 52.037 -0.624 0.000 0.670 239 A CB -0.107 18.827 19.000 -0.110 0.000 0.804 239 A HN 0.688 nan 8.150 nan 0.000 0.453 240 T N -4.288 110.033 114.554 -0.389 0.000 2.916 240 T HA 0.477 4.827 4.350 -0.001 0.000 0.292 240 T C 0.862 175.320 174.700 -0.404 0.000 1.055 240 T CA -0.265 61.647 62.100 -0.313 0.000 1.009 240 T CB 1.504 70.245 68.868 -0.213 0.000 1.118 240 T HN 0.378 nan 8.240 nan 0.000 0.497 241 R N 0.901 121.165 120.500 -0.393 0.000 2.096 241 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 241 R C 1.217 176.924 176.300 -0.988 0.000 1.127 241 R CA 1.506 57.247 56.100 -0.598 0.000 0.968 241 R CB -0.654 29.419 30.300 -0.378 0.000 0.861 241 R HN 0.650 nan 8.270 nan 0.000 0.440 242 E N 1.317 121.159 120.200 -0.597 0.000 2.150 242 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 242 E C 1.443 177.805 176.600 -0.396 0.000 0.985 242 E CA 1.506 57.627 56.400 -0.464 0.000 0.814 242 E CB -0.248 29.362 29.700 -0.150 0.000 0.752 242 E HN 0.434 nan 8.360 nan 0.000 0.466 243 D N -0.237 119.957 120.400 -0.344 0.000 2.178 243 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 243 D C 1.791 177.885 176.300 -0.344 0.000 0.974 243 D CA 0.880 54.743 54.000 -0.229 0.000 0.841 243 D CB 0.034 40.754 40.800 -0.134 0.000 0.953 243 D HN 0.141 nan 8.370 nan 0.000 0.478 244 M N -1.014 118.189 119.600 -0.662 0.000 2.288 244 M HA -0.143 4.337 4.480 -0.001 0.000 0.266 244 M C 1.221 177.101 176.300 -0.701 0.000 1.072 244 M CA 0.973 55.658 55.300 -1.026 0.000 1.132 244 M CB -0.067 31.945 32.600 -0.981 0.000 1.386 244 M HN 0.047 nan 8.290 nan 0.000 0.432 245 Y N -0.066 119.919 120.300 -0.525 0.000 2.207 245 Y HA -0.047 4.502 4.550 -0.001 0.000 0.287 245 Y C 2.549 178.121 175.900 -0.547 0.000 1.156 245 Y CA 1.341 59.027 58.100 -0.690 0.000 1.182 245 Y CB -1.749 36.175 38.460 -0.894 0.000 0.979 245 Y HN 0.319 nan 8.280 nan 0.000 0.521 246 G N -0.771 107.899 108.800 -0.217 0.000 2.509 246 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.218 246 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.218 246 G C 1.669 176.447 174.900 -0.204 0.000 1.124 246 G CA 0.711 45.715 45.100 -0.161 0.000 0.776 246 G HN 0.464 nan 8.290 nan 0.000 0.547 247 A N -1.037 121.607 122.820 -0.293 0.000 2.275 247 A HA 0.417 4.736 4.320 -0.001 0.000 0.212 247 A C 0.630 177.929 177.584 -0.474 0.000 1.201 247 A CA 0.093 51.915 52.037 -0.359 0.000 0.843 247 A CB -0.089 18.717 19.000 -0.324 0.000 0.873 247 A HN 0.286 nan 8.150 nan 0.000 0.492 248 C N 0.066 119.150 119.300 -0.361 0.000 2.417 248 C HA 0.413 4.872 4.460 -0.001 0.000 0.324 248 C C 0.806 175.736 174.990 -0.099 0.000 1.240 248 C CA -0.790 58.081 59.018 -0.246 0.000 1.632 248 C CB 1.221 28.803 27.740 -0.262 0.000 2.241 248 C HN 0.551 nan 8.230 nan 0.000 0.499 249 D N 0.685 121.096 120.400 0.017 0.000 2.234 249 D HA 0.024 4.664 4.640 -0.001 0.000 0.205 249 D C 0.180 176.556 176.300 0.127 0.000 0.962 249 D CA 1.362 55.404 54.000 0.069 0.000 0.855 249 D CB 0.475 41.341 40.800 0.110 0.000 0.951 249 D HN 0.326 nan 8.370 nan 0.000 0.500 250 V N 1.359 121.328 119.914 0.092 0.000 2.623 250 V HA 0.285 4.405 4.120 -0.001 0.000 0.304 250 V C -0.264 175.861 176.094 0.052 0.000 1.054 250 V CA -0.767 61.600 62.300 0.111 0.000 0.882 250 V CB 2.818 34.673 31.823 0.054 0.000 1.002 250 V HN -0.276 nan 8.190 nan 0.000 0.424 251 V N 3.154 123.113 119.914 0.074 0.000 2.555 251 V HA 0.674 4.794 4.120 -0.001 0.000 0.302 251 V C 0.021 176.151 176.094 0.059 0.000 1.038 251 V CA -0.360 61.970 62.300 0.050 0.000 0.887 251 V CB 2.154 34.002 31.823 0.042 0.000 0.991 251 V HN 0.921 nan 8.190 nan 0.000 0.434 252 T N 5.743 120.326 114.554 0.048 0.000 2.841 252 T HA 0.672 5.022 4.350 -0.001 0.000 0.283 252 T C -0.911 173.821 174.700 0.054 0.000 1.000 252 T CA -0.454 61.663 62.100 0.028 0.000 0.977 252 T CB 0.736 69.611 68.868 0.011 0.000 0.979 252 T HN 0.452 nan 8.240 nan 0.000 0.446 253 L N 5.437 126.686 121.223 0.043 0.000 2.272 253 L HA 0.544 4.883 4.340 -0.001 0.000 0.289 253 L C 0.663 177.560 176.870 0.045 0.000 1.032 253 L CA -0.690 54.185 54.840 0.060 0.000 0.810 253 L CB 0.949 43.047 42.059 0.065 0.000 1.205 253 L HN 0.661 nan 8.230 nan 0.000 0.422 254 N N 1.843 120.573 118.700 0.050 0.000 2.305 254 N HA 0.126 4.866 4.740 -0.001 0.000 0.248 254 N C -0.317 175.212 175.510 0.031 0.000 1.290 254 N CA -0.177 52.899 53.050 0.044 0.000 0.873 254 N CB 0.954 39.472 38.487 0.053 0.000 1.261 254 N HN 0.617 nan 8.380 nan 0.000 0.504 255 C N -0.089 119.219 119.300 0.012 0.000 2.349 255 C HA 0.777 5.237 4.460 -0.001 0.000 0.361 255 C C -2.243 172.702 174.990 -0.075 0.000 1.189 255 C CA -1.739 57.263 59.018 -0.027 0.000 2.155 255 C CB 1.202 28.917 27.740 -0.042 0.000 2.336 255 C HN 0.071 nan 8.230 nan 0.000 0.540 256 P HA 0.428 nan 4.420 nan 0.000 0.276 256 P C -0.981 176.167 177.300 -0.253 0.000 1.261 256 P CA -0.516 62.460 63.100 -0.206 0.000 0.800 256 P CB 0.354 31.736 31.700 -0.529 0.000 1.066 257 L N 2.763 123.920 121.223 -0.111 0.000 2.257 257 L HA 0.477 4.817 4.340 -0.001 0.000 0.290 257 L C -0.422 176.444 176.870 -0.007 0.000 1.044 257 L CA 0.205 54.976 54.840 -0.115 0.000 0.810 257 L CB -0.677 41.378 42.059 -0.006 0.000 1.193 257 L HN 0.619 nan 8.230 nan 0.000 0.425 258 H N 2.386 121.453 119.070 -0.005 0.000 2.932 258 H HA 0.511 5.067 4.556 -0.001 0.000 0.307 258 H C -2.768 172.552 175.328 -0.014 0.000 1.391 258 H CA -1.754 54.314 56.048 0.034 0.000 1.130 258 H CB 0.062 29.889 29.762 0.107 0.000 1.836 258 H HN 0.133 nan 8.280 nan 0.000 0.522 259 P HA -0.140 nan 4.420 nan 0.000 0.218 259 P C 0.577 177.915 177.300 0.064 0.000 1.146 259 P CA 1.791 64.938 63.100 0.080 0.000 0.813 259 P CB 0.213 31.960 31.700 0.079 0.000 0.778 260 E N -1.326 118.973 120.200 0.166 0.000 2.338 260 E HA -0.091 4.258 4.350 -0.001 0.000 0.197 260 E C 1.392 177.964 176.600 -0.047 0.000 1.007 260 E CA 1.625 58.074 56.400 0.081 0.000 0.849 260 E CB -0.347 29.474 29.700 0.201 0.000 0.774 260 E HN 0.435 nan 8.360 nan 0.000 0.506 261 T N -2.809 111.634 114.554 -0.185 0.000 2.958 261 T HA 0.068 4.418 4.350 -0.001 0.000 0.256 261 T C 0.611 175.232 174.700 -0.131 0.000 0.983 261 T CA -0.444 61.541 62.100 -0.191 0.000 0.924 261 T CB 0.230 68.892 68.868 -0.343 0.000 1.136 261 T HN -0.063 nan 8.240 nan 0.000 0.506 262 E N 1.700 121.809 120.200 -0.151 0.000 2.465 262 E HA -0.032 4.318 4.350 -0.001 0.000 0.260 262 E C -0.437 176.104 176.600 -0.099 0.000 0.980 262 E CA 0.150 56.432 56.400 -0.197 0.000 0.927 262 E CB -0.127 29.418 29.700 -0.258 0.000 0.934 262 E HN 0.618 nan 8.360 nan 0.000 0.459 263 H N 1.948 120.985 119.070 -0.055 0.000 2.776 263 H HA -0.232 4.323 4.556 -0.000 0.000 0.300 263 H C 1.310 176.633 175.328 -0.008 0.000 1.161 263 H CA 0.534 56.564 56.048 -0.029 0.000 1.147 263 H CB -1.298 28.440 29.762 -0.040 0.000 1.366 263 H HN 0.653 nan 8.280 nan 0.000 0.397 264 M N -1.542 118.122 119.600 0.106 0.000 2.296 264 M HA 0.022 4.502 4.480 -0.001 0.000 0.265 264 M C 0.423 176.785 176.300 0.103 0.000 1.064 264 M CA 1.462 56.819 55.300 0.096 0.000 1.109 264 M CB 0.441 33.093 32.600 0.086 0.000 1.396 264 M HN 0.037 nan 8.290 nan 0.000 0.430 265 I N 3.546 124.161 120.570 0.075 0.000 2.297 265 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 265 I C -0.764 175.332 176.117 -0.035 0.000 1.033 265 I CA -0.410 60.888 61.300 -0.004 0.000 1.253 265 I CB -0.210 37.765 38.000 -0.042 0.000 1.396 265 I HN 0.473 nan 8.210 nan 0.000 0.476 266 N N 3.537 122.199 118.700 -0.063 0.000 3.204 266 N HA 0.289 5.028 4.740 -0.001 0.000 0.285 266 N C 0.197 175.649 175.510 -0.097 0.000 1.536 266 N CA -0.684 52.317 53.050 -0.081 0.000 0.832 266 N CB 0.660 39.116 38.487 -0.052 0.000 1.645 266 N HN 0.163 nan 8.380 nan 0.000 0.586 267 D N -0.422 119.924 120.400 -0.089 0.000 2.158 267 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 267 D C 0.840 177.105 176.300 -0.059 0.000 0.995 267 D CA 1.334 55.284 54.000 -0.083 0.000 0.846 267 D CB 0.142 40.900 40.800 -0.070 0.000 0.941 267 D HN 0.497 nan 8.370 nan 0.000 0.456 268 E N 0.058 120.238 120.200 -0.033 0.000 2.051 268 E HA -0.083 4.267 4.350 -0.001 0.000 0.189 268 E C 2.359 178.971 176.600 0.021 0.000 0.979 268 E CA 1.152 57.549 56.400 -0.006 0.000 0.803 268 E CB -0.624 29.079 29.700 0.004 0.000 0.761 268 E HN 0.415 nan 8.360 nan 0.000 0.451 269 T N -0.315 114.261 114.554 0.037 0.000 2.962 269 T HA -0.016 4.333 4.350 -0.001 0.000 0.270 269 T C 2.129 176.887 174.700 0.097 0.000 1.088 269 T CA 0.491 62.659 62.100 0.113 0.000 1.127 269 T CB -0.348 68.626 68.868 0.177 0.000 0.883 269 T HN 0.003 nan 8.240 nan 0.000 0.493 270 L N 0.106 121.281 121.223 -0.080 0.000 2.275 270 L HA 0.068 4.408 4.340 -0.001 0.000 0.215 270 L C 2.750 179.591 176.870 -0.049 0.000 1.119 270 L CA 1.054 55.739 54.840 -0.259 0.000 0.790 270 L CB -0.385 41.449 42.059 -0.376 0.000 0.919 270 L HN 0.223 nan 8.230 nan 0.000 0.443 271 K N -0.003 120.404 120.400 0.012 0.000 2.283 271 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 271 K C 1.771 178.426 176.600 0.091 0.000 1.048 271 K CA 0.903 57.210 56.287 0.034 0.000 0.948 271 K CB -0.005 32.505 32.500 0.016 0.000 0.742 271 K HN 0.322 nan 8.250 nan 0.000 0.458 272 L N -0.017 121.311 121.223 0.175 0.000 2.492 272 L HA 0.081 4.421 4.340 -0.001 0.000 0.223 272 L C 0.294 177.282 176.870 0.196 0.000 1.132 272 L CA -0.243 54.704 54.840 0.178 0.000 0.850 272 L CB -0.140 42.055 42.059 0.227 0.000 0.966 272 L HN -0.033 nan 8.230 nan 0.000 0.454 273 F N 1.080 121.002 119.950 -0.047 0.000 2.450 273 F HA 0.161 4.688 4.527 -0.001 0.000 0.339 273 F C 1.125 176.884 175.800 -0.069 0.000 1.146 273 F CA -0.730 57.227 58.000 -0.071 0.000 1.267 273 F CB 0.228 39.146 39.000 -0.137 0.000 1.178 273 F HN -0.178 nan 8.300 nan 0.000 0.585 274 K N 1.696 122.135 120.400 0.065 0.000 2.469 274 K HA 0.018 4.338 4.320 -0.001 0.000 0.274 274 K C 0.405 177.014 176.600 0.014 0.000 0.983 274 K CA -0.240 56.054 56.287 0.011 0.000 0.974 274 K CB 0.384 32.864 32.500 -0.033 0.000 0.913 274 K HN 0.520 nan 8.250 nan 0.000 0.493 275 R N 1.031 121.520 120.500 -0.018 0.000 2.484 275 R HA -0.029 4.311 4.340 -0.001 0.000 0.293 275 R C 0.521 176.768 176.300 -0.087 0.000 1.023 275 R CA 1.221 57.294 56.100 -0.045 0.000 1.037 275 R CB -0.078 30.198 30.300 -0.040 0.000 0.951 275 R HN 0.921 nan 8.270 nan 0.000 0.418 276 G N 2.220 110.940 108.800 -0.133 0.000 2.136 276 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.242 276 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.242 276 G C 0.153 174.839 174.900 -0.357 0.000 0.989 276 G CA 0.095 45.052 45.100 -0.239 0.000 0.682 276 G HN 0.942 nan 8.290 nan 0.000 0.522 277 A N -0.764 121.933 122.820 -0.205 0.000 2.448 277 A HA 0.635 4.955 4.320 -0.001 0.000 0.239 277 A C -0.101 177.306 177.584 -0.295 0.000 1.080 277 A CA 0.241 52.204 52.037 -0.124 0.000 0.779 277 A CB 0.343 19.425 19.000 0.137 0.000 1.026 277 A HN 0.785 nan 8.150 nan 0.000 0.499 278 Y N -0.400 119.917 120.300 0.030 0.000 2.377 278 Y HA 0.537 5.087 4.550 -0.001 0.000 0.339 278 Y C -0.172 175.739 175.900 0.019 0.000 1.011 278 Y CA -0.568 57.532 58.100 0.000 0.000 1.093 278 Y CB 1.868 40.310 38.460 -0.030 0.000 1.201 278 Y HN 0.572 nan 8.280 nan 0.000 0.455 279 L N 4.004 125.296 121.223 0.114 0.000 2.356 279 L HA 0.789 5.128 4.340 -0.001 0.000 0.277 279 L C -1.525 175.213 176.870 -0.220 0.000 0.996 279 L CA -0.729 54.133 54.840 0.036 0.000 0.822 279 L CB 1.551 43.658 42.059 0.081 0.000 1.256 279 L HN 0.425 nan 8.230 nan 0.000 0.413 280 V N 4.661 124.457 119.914 -0.197 0.000 2.487 280 V HA 0.569 4.689 4.120 -0.001 0.000 0.298 280 V C -0.752 175.195 176.094 -0.244 0.000 1.028 280 V CA -0.604 61.511 62.300 -0.308 0.000 0.860 280 V CB 1.776 33.499 31.823 -0.167 0.000 0.991 280 V HN 0.808 nan 8.190 nan 0.000 0.427 281 N N 2.488 120.988 118.700 -0.334 0.000 2.609 281 N HA 0.232 4.971 4.740 -0.001 0.000 0.268 281 N C 0.339 175.800 175.510 -0.081 0.000 1.106 281 N CA -0.066 52.902 53.050 -0.137 0.000 0.823 281 N CB 1.724 40.181 38.487 -0.049 0.000 1.263 281 N HN 0.690 nan 8.380 nan 0.000 0.533 282 T N -0.237 114.304 114.554 -0.022 0.000 3.186 282 T HA 0.440 4.790 4.350 -0.001 0.000 0.257 282 T C 1.101 175.818 174.700 0.029 0.000 1.029 282 T CA 0.220 62.331 62.100 0.018 0.000 0.916 282 T CB 0.397 69.304 68.868 0.064 0.000 1.041 282 T HN 0.298 nan 8.240 nan 0.000 0.562 283 A N 2.126 124.963 122.820 0.029 0.000 1.974 283 A HA 0.580 4.900 4.320 -0.001 0.000 0.219 283 A C 0.942 178.547 177.584 0.034 0.000 1.479 283 A CA 0.085 52.144 52.037 0.037 0.000 0.615 283 A CB 0.324 19.343 19.000 0.031 0.000 1.130 283 A HN 0.357 nan 8.150 nan 0.000 0.497 284 R N -2.022 118.509 120.500 0.053 0.000 2.698 284 R HA 0.382 4.721 4.340 -0.001 0.000 0.275 284 R C 0.927 177.314 176.300 0.145 0.000 1.001 284 R CA 0.099 56.247 56.100 0.081 0.000 0.896 284 R CB 1.146 31.494 30.300 0.079 0.000 1.218 284 R HN 0.424 nan 8.270 nan 0.000 0.462 285 G N 1.223 110.151 108.800 0.213 0.000 2.442 285 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 285 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 285 G C 1.042 176.109 174.900 0.279 0.000 1.141 285 G CA 0.545 45.841 45.100 0.327 0.000 0.763 285 G HN 0.411 nan 8.290 nan 0.000 0.554 286 K N 0.016 120.492 120.400 0.127 0.000 2.525 286 K HA 0.239 4.559 4.320 -0.001 0.000 0.192 286 K C 2.090 178.679 176.600 -0.019 0.000 1.029 286 K CA -0.175 56.077 56.287 -0.059 0.000 1.029 286 K CB -0.141 32.082 32.500 -0.463 0.000 0.814 286 K HN 0.313 nan 8.250 nan 0.000 0.503 287 L N 0.101 121.365 121.223 0.068 0.000 2.275 287 L HA -0.104 4.235 4.340 -0.001 0.000 0.215 287 L C 0.672 177.642 176.870 0.166 0.000 1.119 287 L CA 0.190 55.075 54.840 0.075 0.000 0.790 287 L CB -0.168 41.934 42.059 0.071 0.000 0.919 287 L HN 0.144 nan 8.230 nan 0.000 0.443 288 C N 0.081 119.536 119.300 0.258 0.000 2.351 288 C HA 0.230 4.689 4.460 -0.001 0.000 0.326 288 C C 0.473 175.620 174.990 0.261 0.000 1.272 288 C CA -1.499 57.669 59.018 0.250 0.000 1.650 288 C CB 1.278 29.193 27.740 0.292 0.000 2.257 288 C HN 0.245 nan 8.230 nan 0.000 0.505 289 D N 2.211 122.638 120.400 0.045 0.000 2.434 289 D HA -0.015 4.625 4.640 -0.001 0.000 0.252 289 D C 1.259 177.568 176.300 0.015 0.000 1.185 289 D CA 0.242 54.131 54.000 -0.186 0.000 0.886 289 D CB 0.570 41.200 40.800 -0.285 0.000 1.148 289 D HN 0.604 nan 8.370 nan 0.000 0.483 290 R N 3.227 123.724 120.500 -0.005 0.000 2.094 290 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 290 R C 0.795 177.181 176.300 0.143 0.000 1.137 290 R CA 1.685 57.808 56.100 0.037 0.000 0.943 290 R CB 0.161 30.311 30.300 -0.250 0.000 0.850 290 R HN 0.527 nan 8.270 nan 0.000 0.433 291 D N -0.438 119.957 120.400 -0.007 0.000 2.289 291 D HA 0.008 4.648 4.640 -0.001 0.000 0.207 291 D C 1.578 177.862 176.300 -0.026 0.000 0.966 291 D CA 0.918 54.912 54.000 -0.010 0.000 0.868 291 D CB 0.036 40.804 40.800 -0.053 0.000 0.943 291 D HN 0.342 nan 8.370 nan 0.000 0.514 292 A N 1.314 124.101 122.820 -0.055 0.000 1.933 292 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 292 A C 2.129 179.639 177.584 -0.124 0.000 1.175 292 A CA 0.758 52.739 52.037 -0.094 0.000 0.628 292 A CB -0.414 18.517 19.000 -0.115 0.000 0.814 292 A HN 0.096 nan 8.150 nan 0.000 0.444 293 I N 0.007 120.506 120.570 -0.117 0.000 2.179 293 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 293 I C 2.542 178.521 176.117 -0.230 0.000 1.088 293 I CA 1.256 62.388 61.300 -0.279 0.000 1.357 293 I CB -1.393 36.271 38.000 -0.561 0.000 1.051 293 I HN 0.149 nan 8.210 nan 0.000 0.409 294 V N 1.069 120.926 119.914 -0.096 0.000 2.287 294 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 294 V C 2.705 178.755 176.094 -0.072 0.000 1.053 294 V CA 1.776 64.041 62.300 -0.058 0.000 1.027 294 V CB -0.797 31.045 31.823 0.031 0.000 0.646 294 V HN 0.380 nan 8.190 nan 0.000 0.447 295 R N -0.017 120.440 120.500 -0.072 0.000 2.081 295 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 295 R C 2.426 178.672 176.300 -0.089 0.000 1.131 295 R CA 1.537 57.595 56.100 -0.071 0.000 0.960 295 R CB -0.602 29.655 30.300 -0.070 0.000 0.856 295 R HN 0.550 nan 8.270 nan 0.000 0.436 296 A N 0.902 123.645 122.820 -0.128 0.000 1.969 296 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 296 A C 2.124 179.637 177.584 -0.117 0.000 1.169 296 A CA 1.051 53.000 52.037 -0.147 0.000 0.635 296 A CB -0.341 18.523 19.000 -0.227 0.000 0.810 296 A HN 0.170 nan 8.150 nan 0.000 0.445 297 L N -0.953 120.206 121.223 -0.107 0.000 2.109 297 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 297 L C 2.481 179.341 176.870 -0.017 0.000 1.086 297 L CA 1.241 56.053 54.840 -0.048 0.000 0.760 297 L CB -0.467 41.560 42.059 -0.054 0.000 0.910 297 L HN 0.419 nan 8.230 nan 0.000 0.437 298 E N -0.087 120.087 120.200 -0.042 0.000 2.110 298 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 298 E C 2.240 178.830 176.600 -0.017 0.000 0.988 298 E CA 1.603 57.985 56.400 -0.030 0.000 0.804 298 E CB -0.035 29.644 29.700 -0.035 0.000 0.745 298 E HN 0.499 nan 8.360 nan 0.000 0.458 299 S N -1.083 114.599 115.700 -0.030 0.000 2.496 299 S HA 0.114 4.584 4.470 -0.001 0.000 0.224 299 S C 1.666 176.252 174.600 -0.023 0.000 0.996 299 S CA 0.503 58.687 58.200 -0.027 0.000 0.927 299 S CB 0.544 63.720 63.200 -0.041 0.000 0.774 299 S HN 0.379 nan 8.310 nan 0.000 0.524 300 G N 1.659 110.444 108.800 -0.024 0.000 2.157 300 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.248 300 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.248 300 G C 0.816 175.673 174.900 -0.071 0.000 0.979 300 G CA 0.514 45.593 45.100 -0.034 0.000 0.650 300 G HN 0.613 nan 8.290 nan 0.000 0.529 301 R N 0.165 120.616 120.500 -0.080 0.000 2.083 301 R HA 0.157 4.497 4.340 -0.001 0.000 0.237 301 R C 1.201 177.419 176.300 -0.136 0.000 1.137 301 R CA 1.511 57.551 56.100 -0.099 0.000 0.951 301 R CB -0.304 29.928 30.300 -0.115 0.000 0.851 301 R HN 0.463 nan 8.270 nan 0.000 0.434 302 L N 0.253 121.379 121.223 -0.161 0.000 2.309 302 L HA 0.424 4.764 4.340 -0.001 0.000 0.282 302 L C 0.831 177.581 176.870 -0.199 0.000 1.036 302 L CA -0.251 54.474 54.840 -0.192 0.000 0.806 302 L CB 1.840 43.792 42.059 -0.178 0.000 1.220 302 L HN 0.223 nan 8.230 nan 0.000 0.429 303 A N 2.586 125.178 122.820 -0.381 0.000 2.123 303 A HA 0.470 4.790 4.320 -0.001 0.000 0.214 303 A C 0.847 178.269 177.584 -0.269 0.000 1.152 303 A CA 0.819 52.588 52.037 -0.447 0.000 0.728 303 A CB 0.005 18.505 19.000 -0.832 0.000 0.814 303 A HN 0.829 nan 8.150 nan 0.000 0.464 304 G N -2.495 106.214 108.800 -0.150 0.000 2.556 304 G HA2 0.443 4.403 3.960 -0.001 0.000 0.294 304 G HA3 0.443 4.403 3.960 -0.001 0.000 0.294 304 G C -1.851 173.128 174.900 0.131 0.000 1.516 304 G CA -0.408 44.764 45.100 0.120 0.000 0.824 304 G HN 0.439 nan 8.290 nan 0.000 0.535 305 Y N 0.432 120.706 120.300 -0.043 0.000 2.492 305 Y HA 0.776 5.326 4.550 -0.001 0.000 0.346 305 Y C -0.469 175.341 175.900 -0.150 0.000 0.997 305 Y CA -0.262 57.747 58.100 -0.152 0.000 1.025 305 Y CB 2.193 40.457 38.460 -0.327 0.000 1.263 305 Y HN 1.250 nan 8.280 nan 0.000 0.454 306 A N 3.113 125.501 122.820 -0.719 0.000 2.549 306 A HA 0.944 5.263 4.320 -0.001 0.000 0.297 306 A C -0.877 176.340 177.584 -0.611 0.000 1.061 306 A CA -0.142 51.619 52.037 -0.460 0.000 0.690 306 A CB 1.523 20.403 19.000 -0.200 0.000 1.287 306 A HN 1.578 nan 8.150 nan 0.000 0.402 307 G N -0.170 108.430 108.800 -0.334 0.000 2.441 307 G HA2 0.508 4.468 3.960 -0.001 0.000 0.294 307 G HA3 0.508 4.468 3.960 -0.001 0.000 0.294 307 G C -0.883 173.995 174.900 -0.036 0.000 1.393 307 G CA 0.306 45.286 45.100 -0.199 0.000 0.796 307 G HN 0.923 nan 8.290 nan 0.000 0.494 308 D N -1.613 118.819 120.400 0.054 0.000 2.433 308 D HA 0.140 4.779 4.640 -0.001 0.000 0.211 308 D C 0.878 177.303 176.300 0.208 0.000 1.114 308 D CA 0.451 54.571 54.000 0.198 0.000 0.837 308 D CB 0.544 41.480 40.800 0.227 0.000 0.984 308 D HN 0.803 nan 8.370 nan 0.000 0.505 309 V N -2.659 117.267 119.914 0.019 0.000 2.628 309 V HA 0.867 4.987 4.120 -0.001 0.000 0.306 309 V C -1.406 174.787 176.094 0.166 0.000 1.045 309 V CA -0.842 61.488 62.300 0.050 0.000 0.905 309 V CB 1.438 33.194 31.823 -0.112 0.000 0.997 309 V HN 0.019 nan 8.190 nan 0.000 0.436 310 W N 2.727 124.091 121.300 0.108 0.000 3.062 310 W HA 0.787 5.446 4.660 -0.000 0.000 0.336 310 W C -1.264 175.312 176.519 0.094 0.000 1.224 310 W CA -0.870 56.501 57.345 0.043 0.000 1.159 310 W CB 1.918 31.297 29.460 -0.134 0.000 1.454 310 W HN 0.681 nan 8.180 nan 0.000 0.569 311 F N 4.344 124.367 119.950 0.122 0.000 2.539 311 F HA 0.652 5.178 4.527 -0.001 0.000 0.318 311 F C -2.200 173.656 175.800 0.093 0.000 1.135 311 F CA -2.470 55.589 58.000 0.098 0.000 0.915 311 F CB 1.404 40.435 39.000 0.051 0.000 1.176 311 F HN 0.012 nan 8.300 nan 0.000 0.440 312 P HA 0.294 nan 4.420 nan 0.000 0.293 312 P C -1.788 175.346 177.300 -0.276 0.000 1.304 312 P CA -0.446 62.085 63.100 -0.948 0.000 0.767 312 P CB 1.093 32.232 31.700 -0.936 0.000 1.247 313 Q N 0.059 119.792 119.800 -0.112 0.000 2.337 313 Q HA 0.399 4.739 4.340 -0.001 0.000 0.270 313 Q C -2.322 173.509 176.000 -0.281 0.000 1.043 313 Q CA -2.107 53.616 55.803 -0.133 0.000 0.794 313 Q CB 2.119 30.852 28.738 -0.009 0.000 1.281 313 Q HN 0.364 nan 8.270 nan 0.000 0.446 314 P HA 0.039 nan 4.420 nan 0.000 0.272 314 P C -0.979 176.092 177.300 -0.382 0.000 1.223 314 P CA -0.064 62.750 63.100 -0.477 0.000 0.784 314 P CB 0.677 31.893 31.700 -0.805 0.000 0.923 315 A N 4.032 126.577 122.820 -0.459 0.000 2.401 315 A HA 0.448 4.768 4.320 -0.001 0.000 0.259 315 A C -2.113 175.416 177.584 -0.091 0.000 1.103 315 A CA -1.487 50.372 52.037 -0.296 0.000 0.789 315 A CB -1.234 17.394 19.000 -0.620 0.000 1.035 315 A HN 0.396 nan 8.150 nan 0.000 0.491 316 P HA -0.015 nan 4.420 nan 0.000 0.266 316 P C 0.245 177.633 177.300 0.146 0.000 1.186 316 P CA 0.313 63.490 63.100 0.129 0.000 0.767 316 P CB 0.337 32.081 31.700 0.074 0.000 0.820 317 N N 1.316 120.105 118.700 0.147 0.000 2.258 317 N HA -0.190 4.550 4.740 -0.001 0.000 0.187 317 N C 0.736 176.300 175.510 0.090 0.000 1.012 317 N CA 1.453 54.564 53.050 0.101 0.000 0.870 317 N CB -0.450 38.051 38.487 0.023 0.000 0.977 317 N HN 0.573 nan 8.380 nan 0.000 0.434 318 D N -1.201 119.252 120.400 0.088 0.000 2.463 318 D HA -0.056 4.584 4.640 -0.001 0.000 0.224 318 D C -0.166 176.210 176.300 0.127 0.000 1.174 318 D CA -0.400 53.654 54.000 0.090 0.000 0.829 318 D CB -0.855 39.972 40.800 0.044 0.000 0.993 318 D HN 0.237 nan 8.370 nan 0.000 0.497 319 H N 2.654 121.762 119.070 0.063 0.000 3.125 319 H HA 0.007 4.563 4.556 -0.000 0.000 0.310 319 H C -1.341 174.085 175.328 0.163 0.000 0.980 319 H CA -0.634 55.464 56.048 0.083 0.000 1.422 319 H CB 1.434 31.264 29.762 0.113 0.000 1.432 319 H HN -0.023 nan 8.280 nan 0.000 0.577 320 P HA -0.131 nan 4.420 nan 0.000 0.225 320 P C 1.155 178.750 177.300 0.491 0.000 1.148 320 P CA 0.798 64.050 63.100 0.254 0.000 0.779 320 P CB -0.034 31.734 31.700 0.113 0.000 0.780 321 W N 1.160 122.744 121.300 0.473 0.000 2.525 321 W HA 0.071 4.731 4.660 -0.001 0.000 0.259 321 W C 2.284 178.949 176.519 0.244 0.000 1.253 321 W CA 0.256 57.723 57.345 0.203 0.000 1.262 321 W CB -1.233 28.185 29.460 -0.070 0.000 1.122 321 W HN 0.060 nan 8.180 nan 0.000 0.607 322 R N -0.613 120.265 120.500 0.630 0.000 2.115 322 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 322 R C 1.745 178.210 176.300 0.275 0.000 1.111 322 R CA 1.925 58.314 56.100 0.482 0.000 0.976 322 R CB -0.598 29.922 30.300 0.367 0.000 0.870 322 R HN 0.197 nan 8.270 nan 0.000 0.445 323 T N -2.960 111.727 114.554 0.221 0.000 3.058 323 T HA 0.208 4.558 4.350 -0.001 0.000 0.278 323 T C 0.791 175.539 174.700 0.080 0.000 0.974 323 T CA -0.537 61.639 62.100 0.126 0.000 0.893 323 T CB 0.070 68.998 68.868 0.101 0.000 1.138 323 T HN 0.081 nan 8.240 nan 0.000 0.529 324 M N 1.149 120.808 119.600 0.098 0.000 2.245 324 M HA 0.387 4.867 4.480 -0.001 0.000 0.312 324 M C -2.703 173.578 176.300 -0.032 0.000 1.070 324 M CA -1.222 54.096 55.300 0.029 0.000 1.162 324 M CB -0.547 32.068 32.600 0.025 0.000 1.448 324 M HN -0.243 nan 8.290 nan 0.000 0.446 325 P HA 0.108 nan 4.420 nan 0.000 0.268 325 P C -1.199 175.994 177.300 -0.180 0.000 1.205 325 P CA 0.529 63.458 63.100 -0.285 0.000 0.771 325 P CB 0.021 31.470 31.700 -0.418 0.000 0.858 326 H N -1.120 117.969 119.070 0.032 0.000 2.756 326 H HA -0.199 4.356 4.556 -0.001 0.000 0.315 326 H C 0.252 175.609 175.328 0.049 0.000 1.210 326 H CA 0.160 56.237 56.048 0.048 0.000 1.150 326 H CB -1.901 27.888 29.762 0.046 0.000 1.463 326 H HN 0.546 nan 8.280 nan 0.000 0.427 327 N N -0.231 118.543 118.700 0.122 0.000 2.384 327 N HA 0.507 5.247 4.740 -0.001 0.000 0.301 327 N C 0.676 176.231 175.510 0.074 0.000 1.133 327 N CA -0.277 52.827 53.050 0.089 0.000 0.853 327 N CB 2.298 40.821 38.487 0.060 0.000 1.241 327 N HN 0.244 nan 8.380 nan 0.000 0.502 328 G N 1.119 109.942 108.800 0.039 0.000 4.547 328 G HA2 0.211 4.171 3.960 -0.001 0.000 0.301 328 G HA3 0.211 4.171 3.960 -0.001 0.000 0.301 328 G C -0.117 174.795 174.900 0.020 0.000 1.240 328 G CA -0.471 44.642 45.100 0.022 0.000 0.970 328 G HN 0.394 nan 8.290 nan 0.000 0.574 329 M N 1.884 121.518 119.600 0.056 0.000 2.252 329 M HA 0.254 4.734 4.480 -0.001 0.000 0.333 329 M C 0.865 177.288 176.300 0.206 0.000 1.111 329 M CA 0.374 55.734 55.300 0.101 0.000 1.140 329 M CB 0.307 32.988 32.600 0.135 0.000 1.538 329 M HN 0.329 nan 8.290 nan 0.000 0.448 330 T N 0.188 114.912 114.554 0.284 0.000 2.916 330 T HA 0.773 5.123 4.350 -0.001 0.000 0.292 330 T C -2.772 172.251 174.700 0.537 0.000 1.064 330 T CA -1.946 60.356 62.100 0.336 0.000 1.011 330 T CB 1.881 70.923 68.868 0.289 0.000 1.152 330 T HN 0.289 nan 8.240 nan 0.000 0.510 331 P HA 0.131 nan 4.420 nan 0.000 0.272 331 P C -0.464 177.071 177.300 0.391 0.000 1.254 331 P CA -0.401 62.886 63.100 0.312 0.000 0.795 331 P CB 0.030 31.762 31.700 0.053 0.000 1.022 332 H N 1.359 120.575 119.070 0.244 0.000 3.291 332 H HA 0.150 4.706 4.556 -0.000 0.000 0.256 332 H C 0.817 176.241 175.328 0.160 0.000 1.315 332 H CA -0.208 56.009 56.048 0.281 0.000 1.521 332 H CB -0.543 29.424 29.762 0.342 0.000 1.621 332 H HN 0.304 nan 8.280 nan 0.000 0.498 333 I N 0.648 121.332 120.570 0.190 0.000 4.592 333 I HA 0.060 4.230 4.170 -0.001 0.000 0.329 333 I C 1.779 177.761 176.117 -0.225 0.000 1.309 333 I CA 0.055 61.288 61.300 -0.112 0.000 1.243 333 I CB 0.318 38.284 38.000 -0.057 0.000 1.241 333 I HN 0.340 nan 8.210 nan 0.000 0.434 334 S N 1.841 117.377 115.700 -0.273 0.000 2.382 334 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 334 S C 1.929 176.463 174.600 -0.111 0.000 1.027 334 S CA 1.209 59.144 58.200 -0.442 0.000 0.991 334 S CB -1.231 61.568 63.200 -0.669 0.000 0.823 334 S HN 0.562 nan 8.310 nan 0.000 0.469 335 G N -0.194 108.624 108.800 0.030 0.000 2.920 335 G HA2 0.180 4.140 3.960 -0.001 0.000 0.208 335 G HA3 0.180 4.140 3.960 -0.001 0.000 0.208 335 G C 0.793 175.661 174.900 -0.052 0.000 1.159 335 G CA 0.709 45.913 45.100 0.173 0.000 0.784 335 G HN 0.544 nan 8.290 nan 0.000 0.535 336 T N 0.682 114.955 114.554 -0.468 0.000 3.380 336 T HA 0.338 4.687 4.350 -0.001 0.000 0.289 336 T C 1.064 175.629 174.700 -0.225 0.000 1.012 336 T CA 0.185 62.010 62.100 -0.458 0.000 0.944 336 T CB -0.660 67.538 68.868 -1.117 0.000 1.172 336 T HN 0.303 nan 8.240 nan 0.000 0.502 337 S N 0.385 116.008 115.700 -0.129 0.000 2.569 337 S HA 0.220 4.690 4.470 -0.001 0.000 0.274 337 S C 1.586 176.134 174.600 -0.088 0.000 1.353 337 S CA -0.567 57.591 58.200 -0.070 0.000 1.023 337 S CB 0.387 63.579 63.200 -0.014 0.000 0.876 337 S HN 0.429 nan 8.310 nan 0.000 0.540 338 L N 1.432 122.610 121.223 -0.076 0.000 2.131 338 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 338 L C 2.838 179.632 176.870 -0.127 0.000 1.092 338 L CA 1.399 56.169 54.840 -0.116 0.000 0.759 338 L CB -0.820 41.173 42.059 -0.110 0.000 0.903 338 L HN 0.796 nan 8.230 nan 0.000 0.435 339 S N 0.126 115.783 115.700 -0.072 0.000 2.355 339 S HA -0.149 4.321 4.470 -0.001 0.000 0.222 339 S C 2.219 176.790 174.600 -0.049 0.000 1.031 339 S CA 1.148 59.320 58.200 -0.046 0.000 0.993 339 S CB -0.348 62.850 63.200 -0.003 0.000 0.859 339 S HN 0.500 nan 8.310 nan 0.000 0.453 340 A N 1.584 124.379 122.820 -0.041 0.000 1.930 340 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 340 A C 2.148 179.573 177.584 -0.265 0.000 1.175 340 A CA 1.207 53.237 52.037 -0.010 0.000 0.627 340 A CB -0.636 18.425 19.000 0.102 0.000 0.815 340 A HN 0.525 nan 8.150 nan 0.000 0.443 341 Q N -0.684 118.832 119.800 -0.473 0.000 2.096 341 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 341 Q C 2.325 177.891 176.000 -0.723 0.000 0.982 341 Q CA 2.116 57.338 55.803 -0.968 0.000 0.850 341 Q CB -0.555 27.826 28.738 -0.595 0.000 0.901 341 Q HN 0.866 nan 8.270 nan 0.000 0.422 342 T N -0.900 113.430 114.554 -0.373 0.000 2.867 342 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 342 T C 1.732 176.408 174.700 -0.040 0.000 1.057 342 T CA 0.870 62.853 62.100 -0.195 0.000 1.136 342 T CB -0.005 68.923 68.868 0.100 0.000 0.874 342 T HN 0.199 nan 8.240 nan 0.000 0.466 343 R N -0.030 120.448 120.500 -0.038 0.000 2.062 343 R HA 0.016 4.356 4.340 -0.001 0.000 0.229 343 R C 2.533 178.913 176.300 0.133 0.000 1.128 343 R CA 1.720 57.879 56.100 0.097 0.000 0.960 343 R CB -0.558 29.852 30.300 0.183 0.000 0.855 343 R HN 0.733 nan 8.270 nan 0.000 0.432 344 Y N -0.467 119.876 120.300 0.071 0.000 2.373 344 Y HA 0.220 4.769 4.550 -0.001 0.000 0.293 344 Y C 2.114 178.008 175.900 -0.010 0.000 1.129 344 Y CA 0.079 58.201 58.100 0.037 0.000 1.226 344 Y CB -0.751 37.742 38.460 0.054 0.000 1.000 344 Y HN -0.073 nan 8.280 nan 0.000 0.549 345 A N 1.650 124.454 122.820 -0.025 0.000 1.902 345 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 345 A C 2.540 180.190 177.584 0.111 0.000 1.181 345 A CA 2.136 54.145 52.037 -0.047 0.000 0.623 345 A CB -1.392 17.324 19.000 -0.472 0.000 0.818 345 A HN 0.651 nan 8.150 nan 0.000 0.443 346 A N -0.436 122.502 122.820 0.198 0.000 1.902 346 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 346 A C 2.443 180.107 177.584 0.135 0.000 1.181 346 A CA 1.951 54.127 52.037 0.231 0.000 0.623 346 A CB -1.461 17.678 19.000 0.232 0.000 0.818 346 A HN 0.758 nan 8.150 nan 0.000 0.443 347 G N -1.045 107.827 108.800 0.120 0.000 2.440 347 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 347 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 347 G C 1.569 176.447 174.900 -0.038 0.000 1.154 347 G CA 1.715 46.834 45.100 0.033 0.000 0.767 347 G HN 0.440 nan 8.290 nan 0.000 0.552 348 T N -0.001 114.562 114.554 0.014 0.000 2.777 348 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 348 T C 2.317 177.026 174.700 0.014 0.000 1.040 348 T CA 1.272 63.370 62.100 -0.004 0.000 1.141 348 T CB -0.087 68.804 68.868 0.039 0.000 0.868 348 T HN 0.345 nan 8.240 nan 0.000 0.444 349 R N 1.026 121.545 120.500 0.031 0.000 2.081 349 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 349 R C 2.442 178.720 176.300 -0.037 0.000 1.131 349 R CA 1.530 57.612 56.100 -0.029 0.000 0.960 349 R CB -0.160 30.106 30.300 -0.057 0.000 0.856 349 R HN 0.472 nan 8.270 nan 0.000 0.436 350 E N 0.478 120.692 120.200 0.024 0.000 2.058 350 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 350 E C 1.930 178.593 176.600 0.104 0.000 0.997 350 E CA 1.751 58.196 56.400 0.075 0.000 0.801 350 E CB -0.110 29.685 29.700 0.159 0.000 0.746 350 E HN 0.455 nan 8.360 nan 0.000 0.450 351 I N 0.818 121.438 120.570 0.083 0.000 2.226 351 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 351 I C 2.481 178.652 176.117 0.089 0.000 1.100 351 I CA 0.795 62.148 61.300 0.088 0.000 1.374 351 I CB -0.202 37.793 38.000 -0.007 0.000 1.057 351 I HN 0.181 nan 8.210 nan 0.000 0.413 352 L N 0.293 121.567 121.223 0.085 0.000 2.046 352 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 352 L C 2.518 179.593 176.870 0.341 0.000 1.077 352 L CA 1.494 56.444 54.840 0.183 0.000 0.747 352 L CB -0.611 41.637 42.059 0.314 0.000 0.896 352 L HN 0.258 nan 8.230 nan 0.000 0.432 353 E N -0.614 119.725 120.200 0.231 0.000 2.085 353 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 353 E C 2.338 179.074 176.600 0.227 0.000 0.994 353 E CA 1.677 58.233 56.400 0.259 0.000 0.801 353 E CB -0.220 29.527 29.700 0.077 0.000 0.743 353 E HN 0.533 nan 8.360 nan 0.000 0.453 354 C N 0.286 119.685 119.300 0.164 0.000 2.436 354 C HA -0.169 4.291 4.460 -0.001 0.000 0.277 354 C C 2.524 177.580 174.990 0.110 0.000 1.241 354 C CA 0.750 59.846 59.018 0.129 0.000 1.721 354 C CB -0.965 26.849 27.740 0.124 0.000 2.043 354 C HN 0.501 nan 8.230 nan 0.000 0.472 355 Y N 0.657 120.942 120.300 -0.025 0.000 2.097 355 Y HA -0.218 4.332 4.550 -0.001 0.000 0.282 355 Y C 2.132 177.951 175.900 -0.134 0.000 1.152 355 Y CA 1.860 59.866 58.100 -0.156 0.000 1.136 355 Y CB -0.653 37.590 38.460 -0.361 0.000 0.975 355 Y HN 0.277 nan 8.280 nan 0.000 0.498 356 F N 0.591 120.599 119.950 0.097 0.000 2.206 356 F HA -0.065 4.462 4.527 0.000 0.000 0.298 356 F C 2.168 177.966 175.800 -0.004 0.000 1.090 356 F CA 1.629 59.645 58.000 0.028 0.000 1.323 356 F CB -0.612 38.524 39.000 0.226 0.000 1.028 356 F HN 0.118 nan 8.300 nan 0.000 0.492 357 E N -0.515 119.810 120.200 0.208 0.000 2.502 357 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 357 E C 1.532 178.159 176.600 0.045 0.000 1.062 357 E CA 0.416 56.892 56.400 0.126 0.000 0.867 357 E CB -0.316 29.466 29.700 0.137 0.000 0.888 357 E HN 0.390 nan 8.360 nan 0.000 0.510 358 G N 2.220 111.007 108.800 -0.022 0.000 2.225 358 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.267 358 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.267 358 G C 0.011 174.904 174.900 -0.012 0.000 1.024 358 G CA 0.270 45.340 45.100 -0.050 0.000 0.784 358 G HN 0.169 nan 8.290 nan 0.000 0.507 359 R N 0.061 120.569 120.500 0.013 0.000 2.573 359 R HA 0.521 4.860 4.340 -0.001 0.000 0.272 359 R C -2.335 173.984 176.300 0.032 0.000 1.009 359 R CA -1.828 54.288 56.100 0.027 0.000 1.059 359 R CB 0.847 31.173 30.300 0.044 0.000 1.112 359 R HN 0.091 nan 8.270 nan 0.000 0.517 360 P HA 0.134 nan 4.420 nan 0.000 0.275 360 P C -0.347 176.985 177.300 0.053 0.000 1.227 360 P CA -0.099 63.022 63.100 0.034 0.000 0.781 360 P CB 0.492 32.204 31.700 0.020 0.000 0.906 361 I N 2.623 123.237 120.570 0.072 0.000 2.575 361 I HA 0.107 4.276 4.170 -0.001 0.000 0.285 361 I C 1.366 177.514 176.117 0.052 0.000 1.085 361 I CA -0.410 60.955 61.300 0.109 0.000 1.403 361 I CB 0.298 38.384 38.000 0.144 0.000 1.409 361 I HN 0.214 nan 8.210 nan 0.000 0.557 362 R N 4.441 124.934 120.500 -0.013 0.000 2.538 362 R HA -0.114 4.226 4.340 -0.001 0.000 0.273 362 R C 0.553 176.778 176.300 -0.125 0.000 0.967 362 R CA -0.038 55.946 56.100 -0.195 0.000 1.101 362 R CB 0.201 30.119 30.300 -0.637 0.000 0.908 362 R HN 0.598 nan 8.270 nan 0.000 0.411 363 D N 2.695 123.039 120.400 -0.094 0.000 2.149 363 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 363 D C 1.699 177.974 176.300 -0.041 0.000 0.990 363 D CA 1.520 55.494 54.000 -0.044 0.000 0.839 363 D CB 0.109 40.888 40.800 -0.035 0.000 0.948 363 D HN 0.649 nan 8.370 nan 0.000 0.460 364 E N 0.289 120.423 120.200 -0.110 0.000 2.268 364 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 364 E C 1.318 177.975 176.600 0.095 0.000 0.995 364 E CA 0.730 57.101 56.400 -0.049 0.000 0.836 364 E CB -0.544 29.113 29.700 -0.071 0.000 0.763 364 E HN 0.376 nan 8.360 nan 0.000 0.491 365 Y N 1.086 121.404 120.300 0.030 0.000 2.546 365 Y HA 0.267 4.816 4.550 -0.001 0.000 0.287 365 Y C 1.216 177.118 175.900 0.003 0.000 1.158 365 Y CA -0.351 57.763 58.100 0.023 0.000 1.307 365 Y CB -0.226 38.252 38.460 0.029 0.000 1.036 365 Y HN -0.077 nan 8.280 nan 0.000 0.532 366 L N 0.145 121.455 121.223 0.143 0.000 2.350 366 L HA 0.160 4.499 4.340 -0.001 0.000 0.275 366 L C 0.838 177.723 176.870 0.025 0.000 1.099 366 L CA -0.261 54.620 54.840 0.068 0.000 0.808 366 L CB 1.173 43.258 42.059 0.044 0.000 1.149 366 L HN -0.030 nan 8.230 nan 0.000 0.442 367 I N 2.008 122.558 120.570 -0.033 0.000 3.366 367 I HA 0.174 4.344 4.170 -0.001 0.000 0.267 367 I C 0.331 176.385 176.117 -0.105 0.000 1.149 367 I CA 0.785 62.020 61.300 -0.108 0.000 1.436 367 I CB 0.785 38.649 38.000 -0.227 0.000 1.379 367 I HN 0.210 nan 8.210 nan 0.000 0.460 368 V N 1.937 121.797 119.914 -0.090 0.000 2.638 368 V HA 0.500 4.620 4.120 -0.001 0.000 0.306 368 V C -0.680 175.390 176.094 -0.040 0.000 1.052 368 V CA -0.496 61.763 62.300 -0.068 0.000 0.885 368 V CB 2.645 34.416 31.823 -0.088 0.000 0.999 368 V HN 0.332 nan 8.190 nan 0.000 0.424 369 Q N 2.296 122.083 119.800 -0.022 0.000 2.320 369 Q HA 0.522 4.861 4.340 -0.001 0.000 0.272 369 Q C 0.275 176.272 176.000 -0.003 0.000 1.023 369 Q CA 0.092 55.890 55.803 -0.008 0.000 0.855 369 Q CB 2.102 30.843 28.738 0.004 0.000 1.367 369 Q HN 1.318 nan 8.270 nan 0.000 0.406 370 G N 1.865 110.665 108.800 -0.000 0.000 2.314 370 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.292 370 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.292 370 G C 0.702 175.601 174.900 -0.001 0.000 1.059 370 G CA 0.673 45.775 45.100 0.002 0.000 0.982 370 G HN 1.675 nan 8.290 nan 0.000 0.505 371 G N -2.221 106.576 108.800 -0.006 0.000 2.179 371 G HA2 0.349 4.309 3.960 -0.001 0.000 0.257 371 G HA3 0.349 4.309 3.960 -0.001 0.000 0.257 371 G C 1.221 176.116 174.900 -0.008 0.000 1.010 371 G CA 1.054 46.150 45.100 -0.007 0.000 0.736 371 G HN 2.545 nan 8.290 nan 0.000 0.513 372 G N -1.557 107.237 108.800 -0.011 0.000 2.677 372 G HA2 0.643 4.603 3.960 -0.001 0.000 0.291 372 G HA3 0.643 4.603 3.960 -0.001 0.000 0.291 372 G C -0.225 174.665 174.900 -0.016 0.000 1.435 372 G CA -0.918 44.176 45.100 -0.010 0.000 0.826 372 G HN 0.698 nan 8.290 nan 0.000 0.491 373 L N 0.320 121.535 121.223 -0.014 0.000 2.506 373 L HA 0.400 4.740 4.340 -0.001 0.000 0.281 373 L C 0.902 177.774 176.870 0.003 0.000 1.228 373 L CA 0.490 55.322 54.840 -0.012 0.000 0.850 373 L CB 0.627 42.688 42.059 0.004 0.000 1.110 373 L HN 0.827 nan 8.230 nan 0.000 0.496 374 A N 1.725 124.548 122.820 0.005 0.000 2.593 374 A HA 0.754 5.074 4.320 -0.001 0.000 0.290 374 A C 0.257 177.860 177.584 0.031 0.000 1.126 374 A CA -0.007 52.041 52.037 0.017 0.000 0.695 374 A CB 0.783 19.788 19.000 0.009 0.000 1.290 374 A HN 0.967 nan 8.150 nan 0.000 0.414 375 G N -0.513 108.307 108.800 0.033 0.000 2.684 375 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.332 375 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.332 375 G C 1.171 176.110 174.900 0.065 0.000 1.306 375 G CA 1.461 46.583 45.100 0.036 0.000 1.002 375 G HN 1.655 nan 8.290 nan 0.000 0.545 376 V N 2.185 122.145 119.914 0.076 0.000 2.759 376 V HA 0.021 4.141 4.120 -0.001 0.000 0.256 376 V C 3.128 179.353 176.094 0.219 0.000 1.080 376 V CA 2.761 65.138 62.300 0.128 0.000 1.101 376 V CB -1.042 30.850 31.823 0.114 0.000 0.698 376 V HN 1.174 nan 8.190 nan 0.000 0.477 377 G N 0.190 109.078 108.800 0.147 0.000 2.469 377 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 377 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 377 G C 1.734 176.745 174.900 0.184 0.000 1.150 377 G CA 1.125 46.304 45.100 0.133 0.000 0.763 377 G HN 0.614 nan 8.290 nan 0.000 0.561 378 A N -0.088 122.813 122.820 0.135 0.000 1.969 378 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 378 A C 2.064 179.754 177.584 0.177 0.000 1.169 378 A CA 1.945 54.054 52.037 0.121 0.000 0.635 378 A CB -0.600 18.451 19.000 0.086 0.000 0.810 378 A HN 0.549 nan 8.150 nan 0.000 0.445 379 H N -0.659 118.479 119.070 0.113 0.000 2.363 379 H HA 0.049 4.604 4.556 -0.000 0.000 0.301 379 H C 1.887 177.357 175.328 0.237 0.000 1.074 379 H CA 2.055 58.190 56.048 0.146 0.000 1.354 379 H CB 0.220 30.007 29.762 0.042 0.000 1.397 379 H HN 0.404 nan 8.280 nan 0.000 0.516 380 S N -1.221 114.639 115.700 0.266 0.000 2.520 380 S HA 0.174 4.643 4.470 -0.001 0.000 0.219 380 S C -0.708 173.831 174.600 -0.102 0.000 1.028 380 S CA -0.334 57.938 58.200 0.119 0.000 0.921 380 S CB 0.516 63.807 63.200 0.152 0.000 0.844 380 S HN 0.213 nan 8.310 nan 0.000 0.495 381 Y N 1.118 121.377 120.300 -0.069 0.000 2.621 381 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 381 Y C 0.457 176.065 175.900 -0.487 0.000 1.074 381 Y CA -0.822 57.087 58.100 -0.318 0.000 1.149 381 Y CB 1.341 39.734 38.460 -0.112 0.000 1.302 381 Y HN -0.107 nan 8.280 nan 0.000 0.501 382 S N -0.025 115.344 115.700 -0.551 0.000 2.638 382 S HA 0.444 4.914 4.470 -0.001 0.000 0.302 382 S C -1.125 173.441 174.600 -0.056 0.000 1.096 382 S CA -1.277 56.780 58.200 -0.239 0.000 0.953 382 S CB 1.344 64.409 63.200 -0.226 0.000 1.107 382 S HN 0.360 nan 8.310 nan 0.000 0.503 383 K N 0.916 121.302 120.400 -0.023 0.000 2.436 383 K HA 0.506 4.826 4.320 -0.001 0.000 0.275 383 K C 0.487 177.101 176.600 0.022 0.000 0.999 383 K CA 0.185 56.472 56.287 0.000 0.000 0.980 383 K CB 0.287 32.784 32.500 -0.005 0.000 0.919 383 K HN 0.844 nan 8.250 nan 0.000 0.484 384 G N 1.316 110.132 108.800 0.025 0.000 2.356 384 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.288 384 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.288 384 G C -1.958 172.959 174.900 0.029 0.000 1.302 384 G CA -0.949 44.169 45.100 0.030 0.000 0.887 384 G HN 0.571 nan 8.290 nan 0.000 0.521 385 N N -0.565 118.147 118.700 0.021 0.000 2.346 385 N HA 0.695 5.435 4.740 -0.001 0.000 0.289 385 N C 0.332 175.843 175.510 0.002 0.000 1.027 385 N CA 0.304 53.363 53.050 0.014 0.000 0.864 385 N CB 1.953 40.443 38.487 0.006 0.000 1.370 385 N HN 1.222 nan 8.380 nan 0.000 0.481 386 A N 2.032 124.859 122.820 0.012 0.000 2.470 386 A HA 0.125 4.444 4.320 -0.001 0.000 0.251 386 A C 1.225 178.792 177.584 -0.028 0.000 1.245 386 A CA 0.401 52.416 52.037 -0.038 0.000 0.932 386 A CB -0.485 18.503 19.000 -0.019 0.000 1.037 386 A HN 0.741 nan 8.150 nan 0.000 0.522 387 T N -2.713 111.868 114.554 0.045 0.000 3.113 387 T HA 0.234 4.583 4.350 -0.001 0.000 0.256 387 T C 1.101 175.839 174.700 0.064 0.000 1.131 387 T CA 0.460 62.625 62.100 0.109 0.000 1.074 387 T CB -0.335 68.614 68.868 0.135 0.000 0.944 387 T HN 0.479 nan 8.240 nan 0.000 0.516 388 G N 0.109 108.917 108.800 0.012 0.000 2.265 388 G HA2 0.384 4.343 3.960 -0.001 0.000 0.240 388 G HA3 0.384 4.343 3.960 -0.001 0.000 0.240 388 G C 1.160 176.121 174.900 0.101 0.000 1.270 388 G CA -0.107 45.002 45.100 0.015 0.000 0.901 388 G HN 1.203 nan 8.290 nan 0.000 0.507 389 G N 1.021 109.873 108.800 0.087 0.000 2.195 389 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.246 389 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.246 389 G C 1.680 176.569 174.900 -0.019 0.000 0.984 389 G CA 0.952 46.138 45.100 0.143 0.000 0.633 389 G HN 1.893 nan 8.290 nan 0.000 0.525 390 S N 0.501 116.105 115.700 -0.160 0.000 2.515 390 S HA 0.049 4.519 4.470 -0.001 0.000 0.231 390 S C 1.753 176.037 174.600 -0.527 0.000 0.987 390 S CA 1.603 59.375 58.200 -0.714 0.000 0.936 390 S CB -0.137 62.296 63.200 -1.277 0.000 0.766 390 S HN 0.602 nan 8.310 nan 0.000 0.528 391 E N 2.102 122.143 120.200 -0.265 0.000 2.209 391 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 391 E C 1.755 178.264 176.600 -0.152 0.000 0.993 391 E CA 1.145 57.448 56.400 -0.162 0.000 0.819 391 E CB -0.476 29.171 29.700 -0.089 0.000 0.745 391 E HN 0.782 nan 8.360 nan 0.000 0.477 392 E N 0.600 120.692 120.200 -0.180 0.000 2.331 392 E HA -0.209 4.141 4.350 -0.001 0.000 0.199 392 E C 1.752 178.265 176.600 -0.146 0.000 1.008 392 E CA 0.775 57.087 56.400 -0.147 0.000 0.843 392 E CB -0.105 29.508 29.700 -0.146 0.000 0.761 392 E HN 0.354 nan 8.360 nan 0.000 0.507 393 A N 0.819 123.518 122.820 -0.202 0.000 2.070 393 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 393 A C 2.295 179.845 177.584 -0.056 0.000 1.159 393 A CA 1.312 53.260 52.037 -0.150 0.000 0.656 393 A CB -0.481 18.420 19.000 -0.165 0.000 0.800 393 A HN 0.385 nan 8.150 nan 0.000 0.453 394 A N -0.066 122.724 122.820 -0.050 0.000 2.070 394 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 394 A C 1.988 179.582 177.584 0.018 0.000 1.159 394 A CA 1.654 53.688 52.037 -0.006 0.000 0.656 394 A CB -0.354 18.637 19.000 -0.016 0.000 0.800 394 A HN 0.565 nan 8.150 nan 0.000 0.453 395 K N -1.743 118.663 120.400 0.010 0.000 2.365 395 K HA -0.031 4.289 4.320 -0.001 0.000 0.199 395 K C 0.241 176.869 176.600 0.046 0.000 1.045 395 K CA 0.067 56.363 56.287 0.015 0.000 0.962 395 K CB -0.137 32.362 32.500 -0.002 0.000 0.759 395 K HN 0.582 nan 8.250 nan 0.000 0.469 396 Y N 3.037 123.317 120.300 -0.034 0.000 2.620 396 Y HA -0.090 4.460 4.550 -0.001 0.000 0.330 396 Y C -0.412 175.500 175.900 0.020 0.000 1.186 396 Y CA 0.200 58.292 58.100 -0.013 0.000 1.467 396 Y CB 0.358 38.809 38.460 -0.016 0.000 1.262 396 Y HN -0.015 nan 8.280 nan 0.000 0.550 397 E N 4.977 124.731 120.200 -0.744 0.000 2.210 397 E HA 0.226 4.576 4.350 -0.001 0.000 0.266 397 E C -0.826 175.237 176.600 -0.895 0.000 0.883 397 E CA -1.414 54.620 56.400 -0.611 0.000 0.761 397 E CB 1.556 31.087 29.700 -0.283 0.000 1.156 397 E HN 0.462 nan 8.360 nan 0.000 0.412 398 K N 1.792 121.877 120.400 -0.526 0.000 2.561 398 K HA 0.088 4.408 4.320 -0.001 0.000 0.280 398 K C -0.399 176.099 176.600 -0.170 0.000 0.975 398 K CA 0.410 56.550 56.287 -0.243 0.000 1.024 398 K CB -0.074 32.397 32.500 -0.049 0.000 0.883 398 K HN 0.411 nan 8.250 nan 0.000 0.496 399 L N 0.000 121.180 121.223 -0.072 0.000 2.949 399 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 399 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 399 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502