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 1gve_1_B DATA FIRST_RESID 4 DATA SEQUENCE ARPATVLGAM EMGRRMDVTS SSASVRAFLQ RGHTEIDTAF VYANGQSETI DATA SEQUENCE LGDLGLGLGR SGCKVKIATK AAPMFGKTLK PADVRFQLET SLKRLQCPRV DATA SEQUENCE DLFYLHFPDH GTPIEETLQA CHQLHQEGKF VELGLSNYVS WEVAEICTLC DATA SEQUENCE KKNGWIMPTV YQGMYNAITR QVETELFPCL RHFGLRFYAF NPLAGGLLTG DATA SEQUENCE RYKYQXXXXX XXXXXXXXXX XXXXXXXXDW KEEHFNGIAL VEKALKTTYG DATA SEQUENCE PTAPSMISAA VRWMYHHSQL KGTQGDAVIL GMSSLEQLEQ NLALVEEGPL DATA SEQUENCE EPAVVDAFDQ AWNLVAHECP NYFR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.577 177.584 -0.011 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4 A CB 0.000 19.002 19.000 0.004 0.000 0.831 5 R N 0.045 120.538 120.500 -0.011 0.000 2.637 5 R HA 0.515 4.854 4.340 -0.001 0.000 0.269 5 R C -2.502 173.816 176.300 0.030 0.000 1.089 5 R CA -1.743 54.346 56.100 -0.018 0.000 1.177 5 R CB -0.569 29.712 30.300 -0.032 0.000 1.091 5 R HN 0.506 nan 8.270 nan 0.000 0.540 6 P HA -0.010 nan 4.420 nan 0.000 0.267 6 P C -0.643 176.726 177.300 0.114 0.000 1.201 6 P CA 0.214 63.320 63.100 0.010 0.000 0.775 6 P CB 0.420 32.033 31.700 -0.144 0.000 0.854 7 A N 2.296 125.143 122.820 0.045 0.000 2.327 7 A HA 0.481 4.800 4.320 -0.001 0.000 0.255 7 A C 0.057 177.666 177.584 0.041 0.000 1.099 7 A CA 0.233 52.301 52.037 0.052 0.000 0.801 7 A CB -0.152 18.842 19.000 -0.011 0.000 1.062 7 A HN 0.502 nan 8.150 nan 0.000 0.496 8 T N 0.547 115.094 114.554 -0.011 0.000 2.807 8 T HA 0.528 4.877 4.350 -0.001 0.000 0.279 8 T C -0.762 173.957 174.700 0.031 0.000 0.993 8 T CA -0.284 61.771 62.100 -0.075 0.000 0.970 8 T CB 1.218 69.800 68.868 -0.476 0.000 0.950 8 T HN 0.448 nan 8.240 nan 0.000 0.441 9 V N 3.989 123.925 119.914 0.036 0.000 2.495 9 V HA 0.426 4.546 4.120 -0.001 0.000 0.298 9 V C -0.280 175.782 176.094 -0.053 0.000 1.031 9 V CA -0.978 61.360 62.300 0.063 0.000 0.871 9 V CB 1.775 33.540 31.823 -0.097 0.000 0.988 9 V HN 0.713 nan 8.190 nan 0.000 0.432 10 L N 4.751 125.743 121.223 -0.384 0.000 2.369 10 L HA 0.590 4.929 4.340 -0.001 0.000 0.279 10 L C 0.834 177.537 176.870 -0.278 0.000 1.108 10 L CA 0.560 55.026 54.840 -0.623 0.000 0.852 10 L CB 0.550 41.832 42.059 -1.295 0.000 1.169 10 L HN 0.755 nan 8.230 nan 0.000 0.452 11 G N 4.116 112.813 108.800 -0.172 0.000 2.338 11 G HA2 0.471 4.430 3.960 -0.001 0.000 0.295 11 G HA3 0.471 4.430 3.960 -0.001 0.000 0.295 11 G C 0.353 175.176 174.900 -0.129 0.000 1.132 11 G CA 0.046 45.081 45.100 -0.108 0.000 0.922 11 G HN 1.005 nan 8.290 nan 0.000 0.427 12 A N 3.521 126.291 122.820 -0.083 0.000 2.423 12 A HA 0.209 4.528 4.320 -0.001 0.000 0.246 12 A C 1.947 179.474 177.584 -0.096 0.000 1.278 12 A CA 0.474 52.472 52.037 -0.066 0.000 0.903 12 A CB -0.347 18.649 19.000 -0.007 0.000 0.997 12 A HN 0.908 nan 8.150 nan 0.000 0.510 13 M N -1.548 117.860 119.600 -0.320 0.000 2.279 13 M HA -0.036 4.444 4.480 -0.001 0.000 0.264 13 M C 0.762 176.890 176.300 -0.288 0.000 1.062 13 M CA 1.770 56.687 55.300 -0.639 0.000 1.099 13 M CB -0.265 31.585 32.600 -1.251 0.000 1.394 13 M HN 0.104 nan 8.290 nan 0.000 0.426 14 E N 1.175 121.266 120.200 -0.181 0.000 2.479 14 E HA 0.208 4.557 4.350 -0.001 0.000 0.193 14 E C 0.303 176.870 176.600 -0.054 0.000 1.049 14 E CA 0.178 56.517 56.400 -0.102 0.000 0.870 14 E CB -0.103 29.549 29.700 -0.079 0.000 0.944 14 E HN 0.673 nan 8.360 nan 0.000 0.492 15 M N 0.361 119.935 119.600 -0.043 0.000 2.364 15 M HA 0.113 4.592 4.480 -0.001 0.000 0.342 15 M C 1.026 177.323 176.300 -0.004 0.000 1.601 15 M CA 0.800 56.090 55.300 -0.017 0.000 1.156 15 M CB 0.314 32.910 32.600 -0.007 0.000 1.912 15 M HN 0.218 nan 8.290 nan 0.000 0.460 16 G N 2.394 111.191 108.800 -0.005 0.000 2.175 16 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 16 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 16 G C 0.628 175.527 174.900 -0.002 0.000 0.982 16 G CA 0.560 45.659 45.100 -0.002 0.000 0.641 16 G HN 0.673 nan 8.290 nan 0.000 0.527 17 R N -0.527 119.969 120.500 -0.007 0.000 1.963 17 R HA 0.426 4.766 4.340 -0.001 0.000 0.144 17 R C 2.295 178.590 176.300 -0.009 0.000 2.032 17 R CA 0.258 56.354 56.100 -0.007 0.000 1.626 17 R CB -0.001 30.292 30.300 -0.013 0.000 1.334 17 R HN 0.161 nan 8.270 nan 0.000 0.480 18 R N -0.295 120.196 120.500 -0.016 0.000 2.275 18 R HA 0.242 4.581 4.340 -0.001 0.000 0.199 18 R C 0.035 176.331 176.300 -0.008 0.000 0.989 18 R CA 0.521 56.615 56.100 -0.010 0.000 1.016 18 R CB 0.321 30.615 30.300 -0.011 0.000 0.918 18 R HN 0.223 nan 8.270 nan 0.000 0.473 19 M N 1.489 121.082 119.600 -0.011 0.000 2.311 19 M HA 0.140 4.619 4.480 -0.001 0.000 0.325 19 M C -0.841 175.456 176.300 -0.005 0.000 1.061 19 M CA -1.068 54.227 55.300 -0.008 0.000 0.957 19 M CB 1.979 34.571 32.600 -0.012 0.000 1.646 19 M HN -0.038 nan 8.290 nan 0.000 0.434 20 D N 2.192 122.591 120.400 -0.001 0.000 2.398 20 D HA 0.142 4.782 4.640 -0.001 0.000 0.247 20 D C 0.859 177.160 176.300 0.001 0.000 1.227 20 D CA -0.584 53.416 54.000 0.000 0.000 0.980 20 D CB 0.633 41.434 40.800 0.002 0.000 1.106 20 D HN 0.307 nan 8.370 nan 0.000 0.493 21 V N 0.314 120.229 119.914 0.002 0.000 2.287 21 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 21 V C 2.535 178.633 176.094 0.006 0.000 1.053 21 V CA 2.649 64.951 62.300 0.003 0.000 1.027 21 V CB -1.044 30.781 31.823 0.003 0.000 0.646 21 V HN 0.717 nan 8.190 nan 0.000 0.447 22 T N 0.545 115.103 114.554 0.006 0.000 2.684 22 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 22 T C 2.106 176.812 174.700 0.011 0.000 1.036 22 T CA 2.093 64.198 62.100 0.009 0.000 1.148 22 T CB -0.405 68.468 68.868 0.008 0.000 0.863 22 T HN 0.755 nan 8.240 nan 0.000 0.436 23 S N 1.403 117.109 115.700 0.009 0.000 2.383 23 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 23 S C 2.333 176.939 174.600 0.010 0.000 1.026 23 S CA 1.264 59.470 58.200 0.010 0.000 0.981 23 S CB -0.615 62.589 63.200 0.008 0.000 0.818 23 S HN 0.369 nan 8.310 nan 0.000 0.472 24 S N 1.828 117.532 115.700 0.006 0.000 2.356 24 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 24 S C 2.189 176.796 174.600 0.012 0.000 1.032 24 S CA 1.343 59.545 58.200 0.003 0.000 1.005 24 S CB -0.756 62.444 63.200 -0.001 0.000 0.867 24 S HN 0.699 nan 8.310 nan 0.000 0.449 25 S N 1.533 117.243 115.700 0.016 0.000 2.368 25 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 25 S C 2.060 176.680 174.600 0.033 0.000 1.030 25 S CA 1.235 59.449 58.200 0.024 0.000 0.999 25 S CB -0.498 62.714 63.200 0.020 0.000 0.844 25 S HN 0.520 nan 8.310 nan 0.000 0.459 26 A N 0.670 123.508 122.820 0.029 0.000 1.933 26 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 26 A C 2.430 180.043 177.584 0.049 0.000 1.175 26 A CA 2.021 54.079 52.037 0.035 0.000 0.628 26 A CB -1.124 17.893 19.000 0.028 0.000 0.814 26 A HN 0.575 nan 8.150 nan 0.000 0.444 27 S N -0.409 115.316 115.700 0.043 0.000 2.356 27 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 27 S C 1.910 176.564 174.600 0.090 0.000 1.032 27 S CA 1.461 59.692 58.200 0.052 0.000 1.005 27 S CB -0.494 62.716 63.200 0.018 0.000 0.867 27 S HN 0.359 nan 8.310 nan 0.000 0.449 28 V N 1.834 121.792 119.914 0.073 0.000 2.332 28 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 28 V C 2.483 178.681 176.094 0.175 0.000 1.055 28 V CA 1.969 64.343 62.300 0.124 0.000 1.038 28 V CB -0.634 31.237 31.823 0.080 0.000 0.651 28 V HN 0.380 nan 8.190 nan 0.000 0.450 29 R N 0.089 120.655 120.500 0.111 0.000 2.091 29 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 29 R C 2.318 178.677 176.300 0.099 0.000 1.136 29 R CA 1.727 57.882 56.100 0.090 0.000 0.959 29 R CB -0.475 29.859 30.300 0.057 0.000 0.856 29 R HN 0.499 nan 8.270 nan 0.000 0.437 30 A N 0.245 123.132 122.820 0.113 0.000 1.902 30 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 30 A C 1.985 179.664 177.584 0.160 0.000 1.181 30 A CA 1.344 53.448 52.037 0.110 0.000 0.623 30 A CB -0.772 18.292 19.000 0.107 0.000 0.818 30 A HN 0.535 nan 8.150 nan 0.000 0.443 31 F N 0.629 120.619 119.950 0.066 0.000 2.113 31 F HA -0.093 4.433 4.527 -0.001 0.000 0.297 31 F C 1.857 177.719 175.800 0.103 0.000 1.103 31 F CA 1.691 59.762 58.000 0.119 0.000 1.248 31 F CB -0.282 38.776 39.000 0.097 0.000 0.999 31 F HN 0.126 nan 8.300 nan 0.000 0.475 32 L N -0.082 121.193 121.223 0.086 0.000 2.141 32 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 32 L C 2.409 179.212 176.870 -0.111 0.000 1.094 32 L CA 1.113 55.918 54.840 -0.059 0.000 0.763 32 L CB -0.846 41.248 42.059 0.058 0.000 0.908 32 L HN 0.242 nan 8.230 nan 0.000 0.437 33 Q N -0.319 119.447 119.800 -0.056 0.000 2.226 33 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 33 Q C 1.979 177.898 176.000 -0.135 0.000 0.975 33 Q CA 0.859 56.621 55.803 -0.068 0.000 0.866 33 Q CB 0.044 28.769 28.738 -0.022 0.000 0.915 33 Q HN 0.358 nan 8.270 nan 0.000 0.440 34 R N -0.819 119.559 120.500 -0.204 0.000 2.313 34 R HA 0.029 4.368 4.340 -0.001 0.000 0.199 34 R C 1.076 177.029 176.300 -0.579 0.000 0.958 34 R CA 0.853 56.752 56.100 -0.337 0.000 1.047 34 R CB 0.471 30.598 30.300 -0.288 0.000 0.955 34 R HN 0.448 nan 8.270 nan 0.000 0.481 35 G N 0.922 109.433 108.800 -0.482 0.000 2.176 35 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.232 35 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.232 35 G C 0.045 174.666 174.900 -0.466 0.000 0.986 35 G CA -0.132 44.723 45.100 -0.409 0.000 0.643 35 G HN 0.363 nan 8.290 nan 0.000 0.522 36 H N 0.065 118.871 119.070 -0.439 0.000 2.508 36 H HA 0.611 5.167 4.556 -0.001 0.000 0.358 36 H C 1.479 176.525 175.328 -0.469 0.000 1.212 36 H CA 0.850 56.553 56.048 -0.576 0.000 1.356 36 H CB 1.454 30.524 29.762 -1.153 0.000 1.525 36 H HN 0.422 nan 8.280 nan 0.000 0.578 37 T N -2.697 111.847 114.554 -0.017 0.000 3.029 37 T HA 0.079 4.428 4.350 -0.001 0.000 0.256 37 T C 0.464 175.346 174.700 0.304 0.000 0.914 37 T CA -0.373 61.809 62.100 0.136 0.000 0.880 37 T CB 0.567 69.482 68.868 0.079 0.000 1.246 37 T HN 0.489 nan 8.240 nan 0.000 0.523 38 E N 1.070 121.486 120.200 0.359 0.000 2.174 38 E HA 0.588 4.938 4.350 -0.001 0.000 0.282 38 E C -1.112 175.638 176.600 0.251 0.000 0.992 38 E CA -0.709 55.859 56.400 0.280 0.000 0.803 38 E CB 0.789 30.610 29.700 0.203 0.000 1.090 38 E HN 0.435 nan 8.360 nan 0.000 0.396 39 I N 3.443 124.098 120.570 0.142 0.000 2.474 39 I HA 0.249 4.418 4.170 -0.001 0.000 0.294 39 I C -0.663 175.490 176.117 0.061 0.000 1.005 39 I CA -0.806 60.500 61.300 0.011 0.000 1.113 39 I CB 1.889 39.891 38.000 0.003 0.000 1.289 39 I HN 0.538 nan 8.210 nan 0.000 0.436 40 D N 4.038 124.460 120.400 0.037 0.000 2.381 40 D HA 0.456 5.095 4.640 -0.001 0.000 0.235 40 D C -0.495 175.877 176.300 0.119 0.000 1.068 40 D CA -0.060 53.996 54.000 0.093 0.000 0.832 40 D CB 1.503 42.360 40.800 0.095 0.000 1.101 40 D HN 0.525 nan 8.370 nan 0.000 0.515 41 T N 1.714 116.332 114.554 0.107 0.000 2.645 41 T HA 0.906 5.255 4.350 -0.001 0.000 0.273 41 T C -1.628 172.942 174.700 -0.216 0.000 0.960 41 T CA -0.267 61.920 62.100 0.145 0.000 1.051 41 T CB 1.066 70.008 68.868 0.124 0.000 1.366 41 T HN 0.537 nan 8.240 nan 0.000 0.536 42 A N -0.145 122.428 122.820 -0.410 0.000 2.605 42 A HA 0.589 4.909 4.320 -0.001 0.000 0.294 42 A C -0.051 177.421 177.584 -0.186 0.000 1.062 42 A CA -0.503 51.202 52.037 -0.554 0.000 0.682 42 A CB 0.269 18.519 19.000 -1.250 0.000 1.278 42 A HN 0.854 nan 8.150 nan 0.000 0.410 43 F N 2.055 121.920 119.950 -0.142 0.000 2.154 43 F HA -0.170 4.356 4.527 -0.001 0.000 0.301 43 F C 2.004 177.804 175.800 0.000 0.000 1.087 43 F CA 3.177 61.156 58.000 -0.034 0.000 1.274 43 F CB 0.195 39.212 39.000 0.029 0.000 1.009 43 F HN 0.526 nan 8.300 nan 0.000 0.485 44 V N -2.454 117.545 119.914 0.142 0.000 3.306 44 V HA -0.018 4.101 4.120 -0.001 0.000 0.264 44 V C 0.425 176.660 176.094 0.236 0.000 1.149 44 V CA -0.087 62.341 62.300 0.214 0.000 1.143 44 V CB -1.710 30.386 31.823 0.455 0.000 0.767 44 V HN 0.119 nan 8.190 nan 0.000 0.476 45 Y N 1.452 121.809 120.300 0.095 0.000 2.526 45 Y HA 0.521 5.070 4.550 -0.001 0.000 0.330 45 Y C 1.385 177.290 175.900 0.009 0.000 1.156 45 Y CA -0.328 57.807 58.100 0.057 0.000 1.419 45 Y CB -0.182 38.297 38.460 0.031 0.000 1.250 45 Y HN 0.473 nan 8.280 nan 0.000 0.540 46 A N 3.293 126.220 122.820 0.179 0.000 2.745 46 A HA -0.367 3.952 4.320 -0.001 0.000 0.296 46 A C 0.837 178.444 177.584 0.039 0.000 1.500 46 A CA 1.045 53.130 52.037 0.080 0.000 0.766 46 A CB -2.529 16.498 19.000 0.045 0.000 1.030 46 A HN 1.058 nan 8.150 nan 0.000 0.489 47 N N -3.090 115.639 118.700 0.049 0.000 2.708 47 N HA -0.096 4.643 4.740 -0.001 0.000 0.249 47 N C 1.407 176.804 175.510 -0.190 0.000 1.097 47 N CA 2.070 55.079 53.050 -0.068 0.000 0.710 47 N CB -1.201 37.273 38.487 -0.021 0.000 1.032 47 N HN 2.421 nan 8.380 nan 0.000 0.551 48 G N -1.770 106.921 108.800 -0.182 0.000 2.195 48 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.246 48 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.246 48 G C 0.746 175.583 174.900 -0.104 0.000 0.984 48 G CA 0.433 45.399 45.100 -0.223 0.000 0.633 48 G HN 0.363 nan 8.290 nan 0.000 0.525 49 Q N 0.514 120.283 119.800 -0.053 0.000 2.311 49 Q HA 0.088 4.428 4.340 -0.001 0.000 0.203 49 Q C 2.563 178.563 176.000 -0.000 0.000 0.954 49 Q CA 1.366 57.153 55.803 -0.026 0.000 0.885 49 Q CB -0.095 28.634 28.738 -0.016 0.000 0.963 49 Q HN 0.601 nan 8.270 nan 0.000 0.471 50 S N 1.159 116.876 115.700 0.030 0.000 2.348 50 S HA -0.165 4.304 4.470 -0.001 0.000 0.221 50 S C 1.712 176.337 174.600 0.041 0.000 1.033 50 S CA 1.223 59.456 58.200 0.055 0.000 1.010 50 S CB 0.091 63.374 63.200 0.139 0.000 0.891 50 S HN 0.359 nan 8.310 nan 0.000 0.442 51 E N -0.141 120.077 120.200 0.031 0.000 2.077 51 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 51 E C 2.193 178.795 176.600 0.004 0.000 0.989 51 E CA 1.695 58.106 56.400 0.018 0.000 0.800 51 E CB -0.325 29.378 29.700 0.006 0.000 0.746 51 E HN 0.531 nan 8.360 nan 0.000 0.452 52 T N 1.207 115.753 114.554 -0.012 0.000 2.708 52 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 52 T C 1.960 176.657 174.700 -0.005 0.000 1.037 52 T CA 0.934 63.024 62.100 -0.016 0.000 1.146 52 T CB -0.177 68.674 68.868 -0.029 0.000 0.865 52 T HN 0.108 nan 8.240 nan 0.000 0.435 53 I N 0.556 121.126 120.570 -0.001 0.000 2.226 53 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 53 I C 2.251 178.374 176.117 0.009 0.000 1.100 53 I CA 1.134 62.436 61.300 0.003 0.000 1.374 53 I CB -0.333 37.669 38.000 0.004 0.000 1.057 53 I HN 0.193 nan 8.210 nan 0.000 0.413 54 L N 0.281 121.512 121.223 0.014 0.000 2.046 54 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 54 L C 2.624 179.505 176.870 0.018 0.000 1.077 54 L CA 1.592 56.443 54.840 0.019 0.000 0.747 54 L CB -1.056 41.019 42.059 0.027 0.000 0.896 54 L HN 0.325 nan 8.230 nan 0.000 0.432 55 G N -0.891 107.917 108.800 0.013 0.000 2.448 55 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 55 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 55 G C 1.064 175.968 174.900 0.007 0.000 1.127 55 G CA 0.740 45.845 45.100 0.009 0.000 0.766 55 G HN 0.306 nan 8.290 nan 0.000 0.552 56 D N -0.038 120.366 120.400 0.006 0.000 2.340 56 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 56 D C 2.266 178.571 176.300 0.009 0.000 1.039 56 D CA -0.028 53.974 54.000 0.005 0.000 0.866 56 D CB 0.261 41.062 40.800 0.002 0.000 0.913 56 D HN 0.289 nan 8.370 nan 0.000 0.523 57 L N -0.299 120.932 121.223 0.014 0.000 2.552 57 L HA 0.101 4.440 4.340 -0.001 0.000 0.227 57 L C 1.329 178.210 176.870 0.019 0.000 1.146 57 L CA 0.390 55.241 54.840 0.018 0.000 0.858 57 L CB -0.232 41.842 42.059 0.024 0.000 0.969 57 L HN 0.087 nan 8.230 nan 0.000 0.451 58 G N 0.326 109.136 108.800 0.016 0.000 2.198 58 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 58 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 58 G C 0.664 175.576 174.900 0.020 0.000 1.042 58 G CA 0.236 45.345 45.100 0.015 0.000 0.791 58 G HN 0.356 nan 8.290 nan 0.000 0.502 59 L N -0.081 121.157 121.223 0.025 0.000 2.418 59 L HA 0.337 4.676 4.340 -0.001 0.000 0.218 59 L C 2.198 179.085 176.870 0.028 0.000 1.125 59 L CA 0.727 55.587 54.840 0.032 0.000 0.835 59 L CB -0.136 41.949 42.059 0.043 0.000 0.953 59 L HN 1.064 nan 8.230 nan 0.000 0.454 60 G N 1.329 110.142 108.800 0.021 0.000 2.272 60 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.280 60 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.280 60 G C 0.146 175.059 174.900 0.021 0.000 1.067 60 G CA -0.231 44.879 45.100 0.017 0.000 0.902 60 G HN 0.209 nan 8.290 nan 0.000 0.500 61 L N -0.743 120.496 121.223 0.026 0.000 2.506 61 L HA 0.383 4.722 4.340 -0.001 0.000 0.281 61 L C 1.940 178.825 176.870 0.026 0.000 1.228 61 L CA 1.203 56.063 54.840 0.033 0.000 0.850 61 L CB 0.420 42.501 42.059 0.037 0.000 1.110 61 L HN 1.164 nan 8.230 nan 0.000 0.496 62 G N 1.775 110.594 108.800 0.032 0.000 2.184 62 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 62 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 62 G C 0.365 175.272 174.900 0.012 0.000 0.975 62 G CA 0.164 45.279 45.100 0.024 0.000 0.642 62 G HN 0.612 nan 8.290 nan 0.000 0.536 63 R N 0.131 120.638 120.500 0.013 0.000 2.643 63 R HA 0.634 4.973 4.340 -0.001 0.000 0.272 63 R C 0.604 176.909 176.300 0.008 0.000 0.995 63 R CA -0.000 56.103 56.100 0.005 0.000 1.032 63 R CB 1.175 31.477 30.300 0.004 0.000 1.126 63 R HN 0.200 nan 8.270 nan 0.000 0.505 64 S N 0.331 116.033 115.700 0.002 0.000 2.546 64 S HA 0.204 4.673 4.470 -0.001 0.000 0.290 64 S C 1.194 175.799 174.600 0.007 0.000 1.290 64 S CA 1.229 59.431 58.200 0.003 0.000 1.069 64 S CB 0.093 63.292 63.200 -0.002 0.000 0.846 64 S HN 0.835 nan 8.310 nan 0.000 0.495 65 G N 2.942 111.748 108.800 0.010 0.000 2.179 65 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 65 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 65 G C 0.583 175.493 174.900 0.016 0.000 0.977 65 G CA 0.097 45.203 45.100 0.011 0.000 0.641 65 G HN 1.104 nan 8.290 nan 0.000 0.533 66 C N 1.073 120.385 119.300 0.020 0.000 2.653 66 C HA 0.607 5.066 4.460 -0.001 0.000 0.421 66 C C 1.617 176.626 174.990 0.032 0.000 1.334 66 C CA 0.084 59.119 59.018 0.027 0.000 1.885 66 C CB 0.466 28.226 27.740 0.033 0.000 2.645 66 C HN 0.352 nan 8.230 nan 0.000 0.601 67 K N 3.668 124.088 120.400 0.034 0.000 2.358 67 K HA 0.211 4.531 4.320 -0.001 0.000 0.197 67 K C -0.108 176.526 176.600 0.055 0.000 1.025 67 K CA 0.306 56.614 56.287 0.035 0.000 1.104 67 K CB 0.186 32.699 32.500 0.022 0.000 0.855 67 K HN 0.556 nan 8.250 nan 0.000 0.531 68 V N 2.303 122.259 119.914 0.070 0.000 2.483 68 V HA 0.292 4.411 4.120 -0.001 0.000 0.295 68 V C 0.016 176.170 176.094 0.099 0.000 1.035 68 V CA -0.937 61.425 62.300 0.103 0.000 0.896 68 V CB 2.006 33.892 31.823 0.105 0.000 0.986 68 V HN -0.064 nan 8.190 nan 0.000 0.447 69 K N 3.684 124.158 120.400 0.124 0.000 2.221 69 K HA 0.634 4.954 4.320 -0.001 0.000 0.258 69 K C -1.016 175.661 176.600 0.127 0.000 0.944 69 K CA -0.687 55.671 56.287 0.118 0.000 0.823 69 K CB 2.738 35.315 32.500 0.128 0.000 1.113 69 K HN 0.539 nan 8.250 nan 0.000 0.431 70 I N 1.225 121.862 120.570 0.112 0.000 2.509 70 I HA 0.463 4.632 4.170 -0.001 0.000 0.293 70 I C -1.193 174.997 176.117 0.122 0.000 1.020 70 I CA -0.520 60.846 61.300 0.109 0.000 1.088 70 I CB 1.767 39.819 38.000 0.086 0.000 1.267 70 I HN 0.695 nan 8.210 nan 0.000 0.430 71 A N 4.738 127.642 122.820 0.140 0.000 2.342 71 A HA 0.856 5.176 4.320 -0.001 0.000 0.323 71 A C -0.439 177.231 177.584 0.144 0.000 1.125 71 A CA -0.385 51.752 52.037 0.167 0.000 0.785 71 A CB 1.477 20.644 19.000 0.279 0.000 1.221 71 A HN 0.702 nan 8.150 nan 0.000 0.463 72 T N 0.541 115.188 114.554 0.155 0.000 2.716 72 T HA 0.724 5.074 4.350 -0.001 0.000 0.286 72 T C -1.363 173.378 174.700 0.068 0.000 1.052 72 T CA -0.576 61.578 62.100 0.092 0.000 1.024 72 T CB 1.088 70.021 68.868 0.109 0.000 1.349 72 T HN 0.693 nan 8.240 nan 0.000 0.525 73 K N 0.324 120.684 120.400 -0.067 0.000 2.527 73 K HA 0.745 5.064 4.320 -0.001 0.000 0.260 73 K C -1.520 175.009 176.600 -0.119 0.000 0.937 73 K CA -1.063 55.070 56.287 -0.257 0.000 0.826 73 K CB 2.242 34.410 32.500 -0.554 0.000 1.359 73 K HN 0.639 nan 8.250 nan 0.000 0.434 74 A N 1.170 123.836 122.820 -0.257 0.000 2.330 74 A HA 0.866 5.185 4.320 -0.001 0.000 0.327 74 A C -1.055 176.446 177.584 -0.139 0.000 1.155 74 A CA -0.538 51.422 52.037 -0.129 0.000 0.803 74 A CB 1.326 20.288 19.000 -0.064 0.000 1.208 74 A HN 0.757 nan 8.150 nan 0.000 0.477 75 A N 2.591 125.343 122.820 -0.114 0.000 2.454 75 A HA 0.907 5.227 4.320 -0.001 0.000 0.302 75 A C -2.939 174.477 177.584 -0.281 0.000 1.079 75 A CA -1.776 50.076 52.037 -0.308 0.000 0.731 75 A CB 1.515 20.389 19.000 -0.209 0.000 1.299 75 A HN 0.525 nan 8.150 nan 0.000 0.413 76 P HA 0.330 nan 4.420 nan 0.000 0.225 76 P C -0.836 176.420 177.300 -0.074 0.000 1.830 76 P CA 0.453 63.418 63.100 -0.224 0.000 1.051 76 P CB -0.264 31.289 31.700 -0.246 0.000 1.929 77 M N 0.152 119.772 119.600 0.033 0.000 2.667 77 M HA 0.392 4.871 4.480 -0.001 0.000 0.286 77 M C -0.160 176.274 176.300 0.224 0.000 1.270 77 M CA -0.850 54.497 55.300 0.078 0.000 0.826 77 M CB 1.464 34.122 32.600 0.096 0.000 1.743 77 M HN -0.149 nan 8.290 nan 0.000 0.460 78 F N 0.968 120.978 119.950 0.100 0.000 3.093 78 F HA -0.206 4.320 4.527 -0.001 0.000 0.287 78 F C 1.082 176.917 175.800 0.058 0.000 0.882 78 F CA 1.330 59.386 58.000 0.093 0.000 1.063 78 F CB -2.290 36.802 39.000 0.152 0.000 1.097 78 F HN 0.996 nan 8.300 nan 0.000 0.604 79 G N -1.507 107.370 108.800 0.128 0.000 2.179 79 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 79 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 79 G C 0.559 175.481 174.900 0.037 0.000 0.977 79 G CA 0.322 45.462 45.100 0.065 0.000 0.641 79 G HN 0.342 nan 8.290 nan 0.000 0.533 80 K N 1.077 121.517 120.400 0.066 0.000 2.098 80 K HA 0.694 5.013 4.320 -0.001 0.000 0.257 80 K C 0.900 177.489 176.600 -0.018 0.000 0.999 80 K CA 0.426 56.717 56.287 0.006 0.000 0.924 80 K CB 1.274 33.782 32.500 0.014 0.000 1.028 80 K HN 0.551 nan 8.250 nan 0.000 0.466 81 T N -3.057 111.471 114.554 -0.044 0.000 2.718 81 T HA 0.485 4.834 4.350 -0.001 0.000 0.267 81 T C 0.827 175.482 174.700 -0.075 0.000 0.957 81 T CA -0.853 61.214 62.100 -0.056 0.000 1.025 81 T CB 0.416 69.262 68.868 -0.035 0.000 1.355 81 T HN 0.349 nan 8.240 nan 0.000 0.572 82 L N 0.213 121.392 121.223 -0.074 0.000 2.791 82 L HA 0.320 4.660 4.340 -0.001 0.000 0.239 82 L C 0.802 177.657 176.870 -0.025 0.000 1.203 82 L CA -0.515 54.289 54.840 -0.060 0.000 1.002 82 L CB -0.158 41.858 42.059 -0.073 0.000 1.295 82 L HN 0.445 nan 8.230 nan 0.000 0.504 83 K N 0.915 121.303 120.400 -0.021 0.000 2.380 83 K HA 0.070 4.389 4.320 -0.001 0.000 0.267 83 K C -1.401 175.196 176.600 -0.005 0.000 0.990 83 K CA -1.264 55.019 56.287 -0.007 0.000 0.946 83 K CB 0.747 33.243 32.500 -0.008 0.000 0.937 83 K HN -0.221 nan 8.250 nan 0.000 0.491 84 P HA -0.253 nan 4.420 nan 0.000 0.217 84 P C 0.967 178.269 177.300 0.004 0.000 1.158 84 P CA 1.941 65.039 63.100 -0.002 0.000 0.887 84 P CB 0.153 31.849 31.700 -0.007 0.000 0.792 85 A N -0.709 122.114 122.820 0.005 0.000 1.969 85 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 85 A C 1.889 179.496 177.584 0.039 0.000 1.169 85 A CA 1.998 54.046 52.037 0.018 0.000 0.635 85 A CB -1.237 17.768 19.000 0.009 0.000 0.810 85 A HN 0.107 nan 8.150 nan 0.000 0.445 86 D N -0.465 119.940 120.400 0.009 0.000 2.194 86 D HA -0.037 4.603 4.640 -0.001 0.000 0.204 86 D C 2.028 178.338 176.300 0.016 0.000 0.964 86 D CA 1.053 55.056 54.000 0.005 0.000 0.846 86 D CB -0.261 40.512 40.800 -0.045 0.000 0.962 86 D HN 0.224 nan 8.370 nan 0.000 0.490 87 V N 0.988 120.910 119.914 0.015 0.000 2.295 87 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 87 V C 2.543 178.656 176.094 0.033 0.000 1.049 87 V CA 1.620 63.950 62.300 0.049 0.000 1.024 87 V CB -0.461 31.411 31.823 0.081 0.000 0.648 87 V HN 0.132 nan 8.190 nan 0.000 0.447 88 R N -0.404 120.104 120.500 0.014 0.000 2.091 88 R HA -0.229 4.110 4.340 -0.001 0.000 0.238 88 R C 2.288 178.569 176.300 -0.031 0.000 1.136 88 R CA 2.185 58.269 56.100 -0.027 0.000 0.959 88 R CB -0.478 29.816 30.300 -0.010 0.000 0.856 88 R HN 0.476 nan 8.270 nan 0.000 0.437 89 F N 1.630 121.521 119.950 -0.100 0.000 2.134 89 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 89 F C 2.205 177.916 175.800 -0.149 0.000 1.097 89 F CA 1.802 59.744 58.000 -0.097 0.000 1.264 89 F CB -0.117 38.834 39.000 -0.081 0.000 1.001 89 F HN 0.118 nan 8.300 nan 0.000 0.479 90 Q N -0.230 119.475 119.800 -0.158 0.000 2.046 90 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 90 Q C 2.184 178.051 176.000 -0.222 0.000 0.975 90 Q CA 1.697 57.197 55.803 -0.505 0.000 0.836 90 Q CB -0.556 27.740 28.738 -0.736 0.000 0.896 90 Q HN 0.453 nan 8.270 nan 0.000 0.428 91 L N 1.439 122.564 121.223 -0.163 0.000 2.046 91 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 91 L C 1.834 178.593 176.870 -0.184 0.000 1.077 91 L CA 1.845 56.553 54.840 -0.220 0.000 0.747 91 L CB -0.367 41.369 42.059 -0.539 0.000 0.896 91 L HN 0.159 nan 8.230 nan 0.000 0.432 92 E N -1.259 118.815 120.200 -0.210 0.000 2.110 92 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 92 E C 1.923 178.404 176.600 -0.199 0.000 0.988 92 E CA 1.736 58.017 56.400 -0.197 0.000 0.804 92 E CB -0.214 29.365 29.700 -0.203 0.000 0.745 92 E HN 0.543 nan 8.360 nan 0.000 0.458 93 T N 0.513 114.907 114.554 -0.267 0.000 2.746 93 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 93 T C 2.130 176.816 174.700 -0.024 0.000 1.039 93 T CA 1.332 63.334 62.100 -0.165 0.000 1.142 93 T CB -0.176 68.626 68.868 -0.109 0.000 0.866 93 T HN 0.051 nan 8.240 nan 0.000 0.444 94 S N 1.423 117.147 115.700 0.041 0.000 2.368 94 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 94 S C 2.051 176.653 174.600 0.004 0.000 1.030 94 S CA 0.879 59.116 58.200 0.062 0.000 0.999 94 S CB -0.501 62.759 63.200 0.101 0.000 0.844 94 S HN 0.369 nan 8.310 nan 0.000 0.459 95 L N 1.384 122.588 121.223 -0.033 0.000 2.046 95 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 95 L C 2.570 179.418 176.870 -0.037 0.000 1.077 95 L CA 1.436 56.252 54.840 -0.039 0.000 0.747 95 L CB -0.529 41.491 42.059 -0.064 0.000 0.896 95 L HN 0.313 nan 8.230 nan 0.000 0.432 96 K N 0.672 121.041 120.400 -0.051 0.000 2.002 96 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 96 K C 2.306 178.887 176.600 -0.032 0.000 1.048 96 K CA 1.504 57.763 56.287 -0.046 0.000 0.930 96 K CB -0.016 32.446 32.500 -0.063 0.000 0.714 96 K HN 0.176 nan 8.250 nan 0.000 0.438 97 R N 0.373 120.856 120.500 -0.028 0.000 2.081 97 R HA -0.053 4.286 4.340 -0.001 0.000 0.235 97 R C 2.317 178.611 176.300 -0.010 0.000 1.131 97 R CA 1.412 57.499 56.100 -0.022 0.000 0.960 97 R CB -0.322 29.962 30.300 -0.027 0.000 0.856 97 R HN 0.230 nan 8.270 nan 0.000 0.436 98 L N 1.110 122.332 121.223 -0.001 0.000 2.610 98 L HA -0.032 4.308 4.340 -0.001 0.000 0.232 98 L C 0.164 177.037 176.870 0.004 0.000 1.149 98 L CA 0.355 55.201 54.840 0.009 0.000 0.872 98 L CB -0.327 41.745 42.059 0.020 0.000 0.992 98 L HN 0.275 nan 8.230 nan 0.000 0.447 99 Q N -0.217 119.580 119.800 -0.006 0.000 2.452 99 Q HA -0.221 4.118 4.340 -0.001 0.000 0.318 99 Q C -0.424 175.573 176.000 -0.006 0.000 1.386 99 Q CA 0.575 56.373 55.803 -0.008 0.000 0.872 99 Q CB -2.140 26.595 28.738 -0.005 0.000 1.151 99 Q HN 0.697 nan 8.270 nan 0.000 0.417 100 C N -4.089 115.206 119.300 -0.009 0.000 2.994 100 C HA 0.686 5.146 4.460 -0.001 0.000 0.305 100 C C -1.708 173.271 174.990 -0.018 0.000 1.251 100 C CA -1.470 57.545 59.018 -0.006 0.000 1.478 100 C CB 1.797 29.541 27.740 0.007 0.000 1.922 100 C HN 0.151 nan 8.230 nan 0.000 0.472 101 P HA 0.069 nan 4.420 nan 0.000 0.230 101 P C 0.020 177.295 177.300 -0.040 0.000 1.168 101 P CA 0.979 64.058 63.100 -0.034 0.000 0.793 101 P CB 0.295 31.975 31.700 -0.034 0.000 0.851 102 R N -0.979 119.509 120.500 -0.020 0.000 2.716 102 R HA 0.545 4.885 4.340 -0.001 0.000 0.271 102 R C -1.267 175.051 176.300 0.030 0.000 1.028 102 R CA -0.948 55.147 56.100 -0.007 0.000 0.883 102 R CB 1.272 31.561 30.300 -0.017 0.000 1.250 102 R HN -0.185 nan 8.270 nan 0.000 0.465 103 V N -1.235 118.720 119.914 0.069 0.000 2.850 103 V HA 0.412 4.532 4.120 -0.001 0.000 0.315 103 V C 0.248 176.421 176.094 0.133 0.000 1.064 103 V CA -0.607 61.752 62.300 0.098 0.000 0.979 103 V CB 1.991 33.882 31.823 0.112 0.000 1.039 103 V HN 0.891 nan 8.190 nan 0.000 0.452 104 D N 0.753 121.222 120.400 0.115 0.000 2.194 104 D HA 0.095 4.734 4.640 -0.001 0.000 0.204 104 D C 0.094 176.466 176.300 0.121 0.000 0.964 104 D CA 1.425 55.495 54.000 0.116 0.000 0.846 104 D CB 0.650 41.511 40.800 0.101 0.000 0.962 104 D HN 0.402 nan 8.370 nan 0.000 0.490 105 L N 0.052 121.329 121.223 0.089 0.000 2.470 105 L HA 0.393 4.733 4.340 -0.001 0.000 0.268 105 L C -1.939 174.904 176.870 -0.046 0.000 0.964 105 L CA -0.863 53.954 54.840 -0.038 0.000 0.839 105 L CB 2.199 44.181 42.059 -0.128 0.000 1.276 105 L HN -0.268 nan 8.230 nan 0.000 0.403 106 F N 5.064 124.762 119.950 -0.420 0.000 2.477 106 F HA 0.627 5.154 4.527 -0.001 0.000 0.335 106 F C -1.484 173.999 175.800 -0.527 0.000 1.130 106 F CA -0.622 57.084 58.000 -0.490 0.000 0.948 106 F CB 1.015 39.473 39.000 -0.904 0.000 1.154 106 F HN 0.436 nan 8.300 nan 0.000 0.439 107 Y N 5.168 124.991 120.300 -0.794 0.000 2.419 107 Y HA 0.516 5.065 4.550 -0.001 0.000 0.328 107 Y C -0.189 175.183 175.900 -0.879 0.000 1.162 107 Y CA -1.003 56.676 58.100 -0.702 0.000 1.174 107 Y CB 1.368 39.551 38.460 -0.461 0.000 1.228 107 Y HN 0.354 nan 8.280 nan 0.000 0.473 108 L N 3.027 124.021 121.223 -0.383 0.000 2.325 108 L HA 0.140 4.479 4.340 -0.001 0.000 0.284 108 L C 1.215 178.093 176.870 0.013 0.000 1.089 108 L CA 0.091 54.806 54.840 -0.208 0.000 0.836 108 L CB 0.330 42.322 42.059 -0.111 0.000 1.184 108 L HN 0.877 nan 8.230 nan 0.000 0.444 109 H N 4.568 123.535 119.070 -0.171 0.000 2.357 109 H HA -0.025 4.531 4.556 -0.001 0.000 0.301 109 H C -0.136 175.255 175.328 0.105 0.000 1.082 109 H CA 1.036 57.023 56.048 -0.102 0.000 1.342 109 H CB 0.409 30.088 29.762 -0.139 0.000 1.389 109 H HN 0.542 nan 8.280 nan 0.000 0.511 110 F N -3.053 116.936 119.950 0.064 0.000 2.741 110 F HA 0.505 5.032 4.527 -0.001 0.000 0.311 110 F C -3.239 172.358 175.800 -0.339 0.000 1.149 110 F CA -3.099 54.814 58.000 -0.145 0.000 0.930 110 F CB 0.572 39.479 39.000 -0.156 0.000 1.312 110 F HN -0.283 nan 8.300 nan 0.000 0.450 111 P HA 0.123 nan 4.420 nan 0.000 0.271 111 P C -1.128 175.876 177.300 -0.494 0.000 1.216 111 P CA 0.239 62.866 63.100 -0.787 0.000 0.776 111 P CB 0.609 31.613 31.700 -1.161 0.000 0.881 112 D N 1.393 121.562 120.400 -0.386 0.000 2.485 112 D HA 0.057 4.696 4.640 -0.001 0.000 0.221 112 D C 0.673 176.858 176.300 -0.192 0.000 1.112 112 D CA -0.241 53.618 54.000 -0.234 0.000 0.911 112 D CB -0.106 40.609 40.800 -0.142 0.000 1.019 112 D HN 0.335 nan 8.370 nan 0.000 0.516 113 H N 1.983 121.062 119.070 0.015 0.000 2.561 113 H HA 0.052 4.608 4.556 -0.001 0.000 0.278 113 H C 1.672 177.025 175.328 0.042 0.000 1.014 113 H CA 0.930 57.000 56.048 0.036 0.000 1.211 113 H CB 0.361 30.148 29.762 0.042 0.000 1.365 113 H HN 0.505 nan 8.280 nan 0.000 0.594 114 G N 0.036 108.898 108.800 0.103 0.000 3.042 114 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.212 114 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.212 114 G C 0.249 175.182 174.900 0.054 0.000 1.166 114 G CA 0.034 45.179 45.100 0.075 0.000 0.767 114 G HN 0.146 nan 8.290 nan 0.000 0.546 115 T N 2.242 116.822 114.554 0.044 0.000 2.786 115 T HA 0.462 4.811 4.350 -0.001 0.000 0.283 115 T C -2.736 172.001 174.700 0.062 0.000 0.992 115 T CA -1.026 61.098 62.100 0.040 0.000 0.954 115 T CB 2.424 71.302 68.868 0.016 0.000 0.934 115 T HN -0.166 nan 8.240 nan 0.000 0.440 116 P HA 0.115 nan 4.420 nan 0.000 0.264 116 P C 0.840 178.196 177.300 0.094 0.000 1.193 116 P CA -0.324 62.829 63.100 0.089 0.000 0.763 116 P CB 0.436 32.186 31.700 0.083 0.000 0.810 117 I N 3.590 124.228 120.570 0.112 0.000 2.361 117 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 117 I C 1.824 178.015 176.117 0.123 0.000 1.133 117 I CA 1.611 62.978 61.300 0.112 0.000 1.413 117 I CB -0.497 37.579 38.000 0.127 0.000 1.073 117 I HN 0.445 nan 8.210 nan 0.000 0.424 118 E N 0.091 120.379 120.200 0.147 0.000 2.204 118 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 118 E C 1.949 178.675 176.600 0.209 0.000 0.989 118 E CA 0.999 57.535 56.400 0.226 0.000 0.824 118 E CB 0.020 29.843 29.700 0.205 0.000 0.756 118 E HN 0.617 nan 8.360 nan 0.000 0.477 119 E N -0.466 119.809 120.200 0.125 0.000 2.047 119 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 119 E C 2.074 178.690 176.600 0.027 0.000 0.987 119 E CA 1.593 58.038 56.400 0.075 0.000 0.799 119 E CB -0.016 29.718 29.700 0.058 0.000 0.752 119 E HN 0.182 nan 8.360 nan 0.000 0.449 120 T N 1.782 116.357 114.554 0.035 0.000 2.684 120 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 120 T C 1.970 176.662 174.700 -0.012 0.000 1.036 120 T CA 0.928 63.035 62.100 0.012 0.000 1.148 120 T CB -0.240 68.641 68.868 0.021 0.000 0.863 120 T HN 0.076 nan 8.240 nan 0.000 0.436 121 L N 0.759 121.990 121.223 0.014 0.000 2.083 121 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 121 L C 2.905 179.565 176.870 -0.349 0.000 1.083 121 L CA 1.378 56.211 54.840 -0.011 0.000 0.752 121 L CB -0.585 41.606 42.059 0.220 0.000 0.899 121 L HN 0.329 nan 8.230 nan 0.000 0.433 122 Q N 0.140 119.604 119.800 -0.560 0.000 2.084 122 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 122 Q C 2.303 178.031 176.000 -0.454 0.000 0.978 122 Q CA 1.773 56.987 55.803 -0.982 0.000 0.844 122 Q CB -0.057 28.412 28.738 -0.447 0.000 0.898 122 Q HN 0.511 nan 8.270 nan 0.000 0.426 123 A N -0.037 122.658 122.820 -0.210 0.000 1.902 123 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 123 A C 2.328 179.889 177.584 -0.039 0.000 1.181 123 A CA 1.418 53.397 52.037 -0.097 0.000 0.623 123 A CB -1.021 17.958 19.000 -0.034 0.000 0.818 123 A HN 0.642 nan 8.150 nan 0.000 0.443 124 C N -1.580 117.730 119.300 0.016 0.000 2.425 124 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 124 C C 2.585 177.696 174.990 0.201 0.000 1.280 124 C CA 1.058 60.199 59.018 0.204 0.000 1.744 124 C CB -1.577 26.283 27.740 0.201 0.000 1.989 124 C HN 0.732 nan 8.230 nan 0.000 0.491 125 H N 0.677 119.662 119.070 -0.142 0.000 2.319 125 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 125 H C 2.248 177.487 175.328 -0.148 0.000 1.092 125 H CA 2.011 57.937 56.048 -0.204 0.000 1.302 125 H CB -0.142 29.246 29.762 -0.624 0.000 1.373 125 H HN 0.578 nan 8.280 nan 0.000 0.497 126 Q N 0.213 119.864 119.800 -0.248 0.000 2.061 126 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 126 Q C 2.791 178.655 176.000 -0.228 0.000 0.984 126 Q CA 1.586 57.250 55.803 -0.233 0.000 0.846 126 Q CB 0.002 28.655 28.738 -0.142 0.000 0.902 126 Q HN 0.449 nan 8.270 nan 0.000 0.421 127 L N -0.207 120.931 121.223 -0.142 0.000 2.083 127 L HA -0.228 4.111 4.340 -0.001 0.000 0.209 127 L C 2.651 179.313 176.870 -0.346 0.000 1.083 127 L CA 1.253 56.007 54.840 -0.144 0.000 0.752 127 L CB -0.686 41.375 42.059 0.003 0.000 0.899 127 L HN 0.423 nan 8.230 nan 0.000 0.433 128 H N 0.025 118.717 119.070 -0.630 0.000 2.389 128 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 128 H C 2.034 177.013 175.328 -0.582 0.000 1.081 128 H CA 1.239 56.691 56.048 -0.993 0.000 1.345 128 H CB 0.375 29.583 29.762 -0.923 0.000 1.393 128 H HN 0.352 nan 8.280 nan 0.000 0.520 129 Q N 0.751 120.194 119.800 -0.594 0.000 2.224 129 Q HA -0.104 4.235 4.340 -0.001 0.000 0.203 129 Q C 1.758 177.531 176.000 -0.377 0.000 0.970 129 Q CA 0.958 56.469 55.803 -0.485 0.000 0.865 129 Q CB -0.122 28.385 28.738 -0.385 0.000 0.922 129 Q HN 0.703 nan 8.270 nan 0.000 0.445 130 E N -0.620 119.375 120.200 -0.341 0.000 2.482 130 E HA 0.073 4.423 4.350 -0.001 0.000 0.196 130 E C 0.767 177.205 176.600 -0.271 0.000 1.047 130 E CA 0.398 56.646 56.400 -0.253 0.000 0.869 130 E CB 0.123 29.704 29.700 -0.198 0.000 0.836 130 E HN 0.475 nan 8.360 nan 0.000 0.520 131 G N 1.619 110.185 108.800 -0.390 0.000 2.141 131 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.242 131 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.242 131 G C 0.787 175.528 174.900 -0.266 0.000 0.982 131 G CA 0.497 45.389 45.100 -0.347 0.000 0.662 131 G HN 0.240 nan 8.290 nan 0.000 0.527 132 K N -0.957 119.278 120.400 -0.276 0.000 2.366 132 K HA 0.328 4.648 4.320 -0.001 0.000 0.198 132 K C 0.675 177.265 176.600 -0.017 0.000 1.044 132 K CA 1.180 57.378 56.287 -0.148 0.000 0.973 132 K CB 0.070 32.484 32.500 -0.142 0.000 0.767 132 K HN 0.782 nan 8.250 nan 0.000 0.475 133 F N -4.463 115.427 119.950 -0.099 0.000 2.668 133 F HA 0.307 4.833 4.527 -0.001 0.000 0.309 133 F C 0.322 176.180 175.800 0.097 0.000 1.117 133 F CA -1.288 56.703 58.000 -0.014 0.000 0.951 133 F CB 0.727 39.721 39.000 -0.009 0.000 1.323 133 F HN -0.420 nan 8.300 nan 0.000 0.451 134 V N -0.064 120.027 119.914 0.295 0.000 2.374 134 V HA 0.158 4.277 4.120 -0.001 0.000 0.241 134 V C 0.396 176.663 176.094 0.289 0.000 1.034 134 V CA 0.997 63.429 62.300 0.220 0.000 1.037 134 V CB -0.336 31.568 31.823 0.135 0.000 0.682 134 V HN 0.783 nan 8.190 nan 0.000 0.463 135 E N -0.155 120.236 120.200 0.317 0.000 2.256 135 E HA 0.527 4.876 4.350 -0.001 0.000 0.267 135 E C -1.467 175.234 176.600 0.168 0.000 0.892 135 E CA -0.822 55.692 56.400 0.190 0.000 0.775 135 E CB 2.675 32.390 29.700 0.025 0.000 1.207 135 E HN 0.119 nan 8.360 nan 0.000 0.420 136 L N 1.267 122.528 121.223 0.063 0.000 2.325 136 L HA 0.652 4.992 4.340 -0.001 0.000 0.279 136 L C -0.230 176.448 176.870 -0.320 0.000 1.054 136 L CA 0.132 54.870 54.840 -0.171 0.000 0.804 136 L CB 1.388 43.440 42.059 -0.011 0.000 1.200 136 L HN 0.579 nan 8.230 nan 0.000 0.436 137 G N 4.756 113.237 108.800 -0.531 0.000 2.569 137 G HA2 0.684 4.644 3.960 -0.001 0.000 0.300 137 G HA3 0.684 4.644 3.960 -0.001 0.000 0.300 137 G C -1.748 172.970 174.900 -0.303 0.000 1.269 137 G CA -0.721 44.019 45.100 -0.601 0.000 0.959 137 G HN 0.644 nan 8.290 nan 0.000 0.478 138 L N 0.618 121.764 121.223 -0.129 0.000 2.370 138 L HA 0.725 5.064 4.340 -0.001 0.000 0.266 138 L C -0.126 176.620 176.870 -0.207 0.000 1.002 138 L CA -0.935 53.821 54.840 -0.139 0.000 0.818 138 L CB 2.602 44.523 42.059 -0.231 0.000 1.325 138 L HN 0.680 nan 8.230 nan 0.000 0.418 139 S N 0.210 115.865 115.700 -0.075 0.000 2.547 139 S HA 0.481 4.951 4.470 -0.001 0.000 0.281 139 S C -0.190 174.499 174.600 0.148 0.000 1.118 139 S CA -0.801 57.286 58.200 -0.188 0.000 0.947 139 S CB 1.776 64.894 63.200 -0.137 0.000 1.053 139 S HN 0.743 nan 8.310 nan 0.000 0.482 140 N N -0.723 118.123 118.700 0.244 0.000 2.800 140 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 140 N C -1.233 174.466 175.510 0.314 0.000 1.078 140 N CA 1.021 54.301 53.050 0.383 0.000 0.804 140 N CB -1.594 37.044 38.487 0.251 0.000 1.135 140 N HN 0.758 nan 8.380 nan 0.000 0.565 141 Y N 0.326 120.839 120.300 0.354 0.000 2.304 141 Y HA 0.380 4.929 4.550 -0.001 0.000 0.328 141 Y C 1.026 177.103 175.900 0.295 0.000 1.123 141 Y CA -0.404 57.850 58.100 0.257 0.000 1.218 141 Y CB 0.928 39.494 38.460 0.177 0.000 1.207 141 Y HN -0.118 nan 8.280 nan 0.000 0.495 142 V N 2.448 122.349 119.914 -0.021 0.000 3.051 142 V HA -0.043 4.077 4.120 -0.001 0.000 0.306 142 V C 1.283 177.284 176.094 -0.155 0.000 1.083 142 V CA 0.697 62.784 62.300 -0.356 0.000 1.104 142 V CB 1.529 32.636 31.823 -1.193 0.000 1.027 142 V HN 1.058 nan 8.190 nan 0.000 0.483 143 S N 4.981 120.707 115.700 0.043 0.000 2.372 143 S HA -0.191 4.278 4.470 -0.001 0.000 0.227 143 S C 1.505 176.164 174.600 0.098 0.000 1.044 143 S CA 2.556 60.817 58.200 0.102 0.000 1.050 143 S CB -0.386 62.910 63.200 0.160 0.000 0.901 143 S HN 0.952 nan 8.310 nan 0.000 0.447 144 W N 1.010 122.342 121.300 0.053 0.000 2.402 144 W HA 0.006 4.666 4.660 -0.001 0.000 0.286 144 W C 1.498 178.055 176.519 0.064 0.000 1.221 144 W CA 0.867 58.240 57.345 0.047 0.000 1.257 144 W CB -0.929 28.536 29.460 0.009 0.000 1.120 144 W HN 0.391 nan 8.180 nan 0.000 0.551 145 E N 1.249 121.209 120.200 -0.401 0.000 2.106 145 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 145 E C 2.411 178.997 176.600 -0.023 0.000 0.984 145 E CA 1.649 57.920 56.400 -0.215 0.000 0.806 145 E CB -0.215 29.324 29.700 -0.268 0.000 0.750 145 E HN 0.070 nan 8.360 nan 0.000 0.458 146 V N 1.442 121.361 119.914 0.008 0.000 2.343 146 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 146 V C 2.340 178.354 176.094 -0.134 0.000 1.051 146 V CA 1.914 64.210 62.300 -0.007 0.000 1.036 146 V CB -0.732 31.151 31.823 0.101 0.000 0.654 146 V HN 0.323 nan 8.190 nan 0.000 0.451 147 A N -0.350 122.431 122.820 -0.065 0.000 1.902 147 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 147 A C 2.304 179.774 177.584 -0.191 0.000 1.181 147 A CA 1.943 53.851 52.037 -0.216 0.000 0.623 147 A CB -0.501 18.599 19.000 0.167 0.000 0.818 147 A HN 0.649 nan 8.150 nan 0.000 0.443 148 E N -0.098 120.101 120.200 -0.001 0.000 2.051 148 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 148 E C 1.873 178.445 176.600 -0.047 0.000 0.991 148 E CA 1.367 57.786 56.400 0.032 0.000 0.799 148 E CB -0.260 29.525 29.700 0.141 0.000 0.748 148 E HN 0.640 nan 8.360 nan 0.000 0.449 149 I N 0.675 121.199 120.570 -0.077 0.000 2.163 149 I HA -0.379 3.790 4.170 -0.001 0.000 0.243 149 I C 2.625 178.660 176.117 -0.136 0.000 1.085 149 I CA 1.080 62.326 61.300 -0.091 0.000 1.347 149 I CB -0.286 37.632 38.000 -0.138 0.000 1.044 149 I HN 0.367 nan 8.210 nan 0.000 0.408 150 C N 0.093 119.223 119.300 -0.284 0.000 2.425 150 C HA -0.150 4.309 4.460 -0.001 0.000 0.277 150 C C 2.995 177.844 174.990 -0.234 0.000 1.280 150 C CA 1.527 60.338 59.018 -0.344 0.000 1.744 150 C CB -1.188 26.068 27.740 -0.807 0.000 1.989 150 C HN 0.529 nan 8.230 nan 0.000 0.491 151 T N 1.498 115.915 114.554 -0.229 0.000 2.777 151 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 151 T C 1.726 176.375 174.700 -0.084 0.000 1.040 151 T CA 1.135 63.188 62.100 -0.079 0.000 1.141 151 T CB -0.272 68.585 68.868 -0.017 0.000 0.868 151 T HN 0.462 nan 8.240 nan 0.000 0.444 152 L N 0.453 121.621 121.223 -0.091 0.000 2.017 152 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 152 L C 2.935 179.673 176.870 -0.221 0.000 1.073 152 L CA 1.080 55.841 54.840 -0.133 0.000 0.745 152 L CB -0.751 41.277 42.059 -0.051 0.000 0.894 152 L HN 0.376 nan 8.230 nan 0.000 0.432 153 C N -0.362 118.879 119.300 -0.098 0.000 2.432 153 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 153 C C 2.910 177.814 174.990 -0.144 0.000 1.249 153 C CA 0.961 59.949 59.018 -0.051 0.000 1.725 153 C CB -0.693 27.085 27.740 0.063 0.000 2.028 153 C HN 0.455 nan 8.230 nan 0.000 0.477 154 K N 0.842 121.183 120.400 -0.099 0.000 2.026 154 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 154 K C 2.142 178.661 176.600 -0.136 0.000 1.048 154 K CA 1.338 57.580 56.287 -0.075 0.000 0.929 154 K CB -0.109 32.385 32.500 -0.010 0.000 0.713 154 K HN 0.281 nan 8.250 nan 0.000 0.439 155 K N 0.642 120.942 120.400 -0.167 0.000 2.097 155 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 155 K C 1.572 177.993 176.600 -0.298 0.000 1.049 155 K CA 1.120 57.294 56.287 -0.188 0.000 0.933 155 K CB -0.221 32.180 32.500 -0.164 0.000 0.717 155 K HN 0.267 nan 8.250 nan 0.000 0.442 156 N N -0.370 118.017 118.700 -0.521 0.000 2.353 156 N HA 0.003 4.742 4.740 -0.001 0.000 0.185 156 N C 0.652 175.742 175.510 -0.700 0.000 1.098 156 N CA 0.853 53.404 53.050 -0.831 0.000 0.872 156 N CB 0.619 38.002 38.487 -1.841 0.000 0.970 156 N HN 0.324 nan 8.380 nan 0.000 0.467 157 G N 0.222 108.774 108.800 -0.413 0.000 2.225 157 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.264 157 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.264 157 G C -0.718 174.104 174.900 -0.130 0.000 1.060 157 G CA -0.209 44.776 45.100 -0.193 0.000 0.833 157 G HN 0.130 nan 8.290 nan 0.000 0.498 158 W N -0.694 120.411 121.300 -0.324 0.000 2.578 158 W HA 0.714 5.373 4.660 -0.001 0.000 0.353 158 W C 0.788 177.232 176.519 -0.125 0.000 1.088 158 W CA -2.744 54.296 57.345 -0.507 0.000 1.235 158 W CB 0.537 29.786 29.460 -0.351 0.000 1.362 158 W HN 0.216 nan 8.180 nan 0.000 0.592 159 I N 3.942 124.712 120.570 0.332 0.000 2.826 159 I HA -0.111 4.059 4.170 -0.001 0.000 0.295 159 I C 0.294 176.472 176.117 0.102 0.000 1.213 159 I CA 0.394 61.768 61.300 0.123 0.000 1.436 159 I CB 0.316 38.252 38.000 -0.107 0.000 1.348 159 I HN 0.079 nan 8.210 nan 0.000 0.570 160 M N 9.614 129.238 119.600 0.041 0.000 2.314 160 M HA 0.379 4.858 4.480 -0.001 0.000 0.342 160 M C -2.200 174.098 176.300 -0.002 0.000 1.171 160 M CA -1.867 53.447 55.300 0.024 0.000 1.098 160 M CB 0.614 33.225 32.600 0.018 0.000 1.559 160 M HN 0.375 nan 8.290 nan 0.000 0.459 161 P HA 0.090 nan 4.420 nan 0.000 0.268 161 P C 0.166 177.443 177.300 -0.039 0.000 1.204 161 P CA 0.206 63.268 63.100 -0.062 0.000 0.768 161 P CB 0.246 31.892 31.700 -0.091 0.000 0.842 162 T N -1.304 113.209 114.554 -0.068 0.000 3.043 162 T HA 0.288 4.637 4.350 -0.001 0.000 0.272 162 T C 0.295 174.944 174.700 -0.084 0.000 0.990 162 T CA -0.160 61.911 62.100 -0.047 0.000 0.897 162 T CB 0.009 68.855 68.868 -0.038 0.000 1.111 162 T HN 0.189 nan 8.240 nan 0.000 0.529 163 V N 1.481 121.300 119.914 -0.158 0.000 2.760 163 V HA 0.598 4.717 4.120 -0.001 0.000 0.309 163 V C -1.751 174.290 176.094 -0.090 0.000 1.077 163 V CA -1.287 60.867 62.300 -0.242 0.000 0.910 163 V CB 2.102 33.598 31.823 -0.545 0.000 1.008 163 V HN 0.396 nan 8.190 nan 0.000 0.424 164 Y N 3.239 123.493 120.300 -0.077 0.000 2.376 164 Y HA 0.586 5.136 4.550 -0.001 0.000 0.340 164 Y C -0.149 175.727 175.900 -0.040 0.000 0.965 164 Y CA -0.448 57.697 58.100 0.075 0.000 1.078 164 Y CB 1.935 40.529 38.460 0.223 0.000 1.193 164 Y HN 0.704 nan 8.280 nan 0.000 0.452 165 Q N 4.441 124.157 119.800 -0.141 0.000 2.333 165 Q HA 0.699 5.038 4.340 -0.001 0.000 0.265 165 Q C -1.038 175.021 176.000 0.098 0.000 0.989 165 Q CA -0.632 55.123 55.803 -0.080 0.000 0.842 165 Q CB 1.299 29.974 28.738 -0.106 0.000 1.262 165 Q HN 1.001 nan 8.270 nan 0.000 0.451 166 G N 2.685 111.519 108.800 0.056 0.000 2.684 166 G HA2 0.428 4.387 3.960 -0.001 0.000 0.290 166 G HA3 0.428 4.387 3.960 -0.001 0.000 0.290 166 G C -0.821 173.810 174.900 -0.448 0.000 1.425 166 G CA -1.109 44.139 45.100 0.247 0.000 0.822 166 G HN 0.768 nan 8.290 nan 0.000 0.482 167 M N 0.198 119.388 119.600 -0.684 0.000 2.219 167 M HA 0.689 5.169 4.480 -0.001 0.000 0.353 167 M C -1.291 175.023 176.300 0.022 0.000 1.304 167 M CA -0.142 54.762 55.300 -0.661 0.000 1.115 167 M CB 0.844 33.225 32.600 -0.364 0.000 1.664 167 M HN 0.474 nan 8.290 nan 0.000 0.459 168 Y N 4.140 124.391 120.300 -0.082 0.000 2.357 168 Y HA 0.467 5.016 4.550 -0.001 0.000 0.319 168 Y C -1.924 173.998 175.900 0.036 0.000 1.225 168 Y CA -1.387 56.728 58.100 0.024 0.000 1.095 168 Y CB 1.250 39.857 38.460 0.244 0.000 1.302 168 Y HN 1.088 nan 8.280 nan 0.000 0.429 169 N N 2.291 120.856 118.700 -0.226 0.000 3.277 169 N HA 0.608 5.347 4.740 -0.001 0.000 0.278 169 N C -0.141 174.948 175.510 -0.703 0.000 1.544 169 N CA -0.323 52.521 53.050 -0.344 0.000 0.869 169 N CB 0.563 38.944 38.487 -0.177 0.000 1.584 169 N HN 0.485 nan 8.380 nan 0.000 0.564 170 A N -0.331 121.909 122.820 -0.967 0.000 2.019 170 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 170 A C 1.430 178.464 177.584 -0.916 0.000 1.164 170 A CA 1.629 52.616 52.037 -1.750 0.000 0.644 170 A CB -1.131 16.699 19.000 -1.950 0.000 0.805 170 A HN 0.742 nan 8.150 nan 0.000 0.449 171 I N -4.839 115.469 120.570 -0.436 0.000 3.856 171 I HA 0.334 4.503 4.170 -0.001 0.000 0.330 171 I C -0.635 175.525 176.117 0.071 0.000 1.546 171 I CA -0.115 61.152 61.300 -0.055 0.000 1.132 171 I CB 0.614 38.629 38.000 0.026 0.000 1.157 171 I HN -0.083 nan 8.210 nan 0.000 0.440 172 T N 1.791 116.207 114.554 -0.230 0.000 3.135 172 T HA 0.446 4.795 4.350 -0.001 0.000 0.357 172 T C 0.320 174.824 174.700 -0.327 0.000 1.112 172 T CA -0.453 61.573 62.100 -0.123 0.000 1.290 172 T CB 0.801 69.661 68.868 -0.013 0.000 1.018 172 T HN 0.322 nan 8.240 nan 0.000 0.527 173 R N 0.857 120.841 120.500 -0.860 0.000 2.600 173 R HA 0.204 4.543 4.340 -0.001 0.000 0.392 173 R C 1.885 177.921 176.300 -0.440 0.000 1.032 173 R CA -0.260 55.386 56.100 -0.757 0.000 1.139 173 R CB 0.492 29.982 30.300 -1.351 0.000 1.400 173 R HN 0.473 nan 8.270 nan 0.000 0.566 174 Q N 1.582 121.308 119.800 -0.123 0.000 2.152 174 Q HA -0.159 4.180 4.340 -0.001 0.000 0.206 174 Q C 1.885 177.779 176.000 -0.176 0.000 0.985 174 Q CA 2.314 58.164 55.803 0.079 0.000 0.863 174 Q CB 0.072 28.973 28.738 0.270 0.000 0.904 174 Q HN 0.327 nan 8.270 nan 0.000 0.422 175 V N -1.791 117.806 119.914 -0.529 0.000 2.688 175 V HA -0.228 3.892 4.120 -0.001 0.000 0.256 175 V C 1.579 176.903 176.094 -1.282 0.000 1.084 175 V CA 2.061 63.715 62.300 -1.076 0.000 1.103 175 V CB -0.764 30.201 31.823 -1.430 0.000 0.688 175 V HN 0.310 nan 8.190 nan 0.000 0.480 176 E N 0.802 120.351 120.200 -1.084 0.000 2.153 176 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 176 E C 2.299 178.692 176.600 -0.345 0.000 0.988 176 E CA 1.810 57.718 56.400 -0.821 0.000 0.811 176 E CB -0.342 29.117 29.700 -0.401 0.000 0.746 176 E HN 0.735 nan 8.360 nan 0.000 0.466 177 T N 0.743 115.172 114.554 -0.209 0.000 2.732 177 T HA -0.099 4.250 4.350 -0.001 0.000 0.261 177 T C 1.572 176.255 174.700 -0.027 0.000 1.040 177 T CA 1.294 63.364 62.100 -0.049 0.000 1.145 177 T CB -0.045 68.842 68.868 0.031 0.000 0.866 177 T HN 0.218 nan 8.240 nan 0.000 0.427 178 E N -0.280 119.900 120.200 -0.032 0.000 2.354 178 E HA 0.232 4.581 4.350 -0.001 0.000 0.203 178 E C 1.961 178.558 176.600 -0.005 0.000 0.841 178 E CA -0.127 56.288 56.400 0.026 0.000 1.046 178 E CB -0.132 29.631 29.700 0.105 0.000 1.040 178 E HN 0.099 nan 8.360 nan 0.000 0.504 179 L N 1.023 122.172 121.223 -0.124 0.000 1.994 179 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 179 L C 2.037 178.872 176.870 -0.058 0.000 1.071 179 L CA 1.672 56.395 54.840 -0.195 0.000 0.745 179 L CB -0.352 41.344 42.059 -0.605 0.000 0.892 179 L HN 0.009 nan 8.230 nan 0.000 0.431 180 F N 0.139 119.879 119.950 -0.350 0.000 2.134 180 F HA -0.050 4.477 4.527 -0.001 0.000 0.299 180 F C -0.144 175.562 175.800 -0.158 0.000 1.097 180 F CA 0.798 58.607 58.000 -0.319 0.000 1.264 180 F CB -2.649 36.117 39.000 -0.389 0.000 1.001 180 F HN 0.206 nan 8.300 nan 0.000 0.479 181 P HA -0.123 nan 4.420 nan 0.000 0.218 181 P C 2.139 179.480 177.300 0.068 0.000 1.149 181 P CA 1.355 64.484 63.100 0.048 0.000 0.817 181 P CB -0.188 31.529 31.700 0.027 0.000 0.785 182 C N -0.813 118.547 119.300 0.100 0.000 2.432 182 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 182 C C 2.538 177.685 174.990 0.261 0.000 1.249 182 C CA 0.756 59.897 59.018 0.205 0.000 1.725 182 C CB -1.816 26.055 27.740 0.219 0.000 2.028 182 C HN 0.076 nan 8.230 nan 0.000 0.477 183 L N 0.314 121.627 121.223 0.150 0.000 2.046 183 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 183 L C 3.001 179.922 176.870 0.085 0.000 1.077 183 L CA 1.753 56.670 54.840 0.129 0.000 0.747 183 L CB -0.780 41.307 42.059 0.047 0.000 0.896 183 L HN 0.356 nan 8.230 nan 0.000 0.432 184 R N -1.066 119.452 120.500 0.031 0.000 2.092 184 R HA -0.192 4.147 4.340 -0.001 0.000 0.231 184 R C 2.314 178.608 176.300 -0.010 0.000 1.119 184 R CA 1.382 57.479 56.100 -0.005 0.000 0.970 184 R CB -0.521 29.767 30.300 -0.020 0.000 0.864 184 R HN 0.355 nan 8.270 nan 0.000 0.440 185 H N -0.177 118.826 119.070 -0.111 0.000 2.321 185 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 185 H C 1.067 176.197 175.328 -0.331 0.000 1.087 185 H CA 1.785 57.664 56.048 -0.281 0.000 1.319 185 H CB -0.002 29.484 29.762 -0.460 0.000 1.379 185 H HN 0.088 nan 8.280 nan 0.000 0.501 186 F N -0.947 118.981 119.950 -0.037 0.000 2.765 186 F HA 0.273 4.799 4.527 -0.001 0.000 0.302 186 F C 1.787 177.551 175.800 -0.059 0.000 1.111 186 F CA 0.656 58.613 58.000 -0.071 0.000 1.359 186 F CB 0.587 39.610 39.000 0.039 0.000 1.097 186 F HN 0.399 nan 8.300 nan 0.000 0.577 187 G N 0.831 109.675 108.800 0.073 0.000 2.140 187 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.211 187 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.211 187 G C -0.383 174.547 174.900 0.050 0.000 1.013 187 G CA -0.541 44.580 45.100 0.034 0.000 0.705 187 G HN 0.145 nan 8.290 nan 0.000 0.508 188 L N 1.113 122.383 121.223 0.078 0.000 2.307 188 L HA 0.663 5.002 4.340 -0.001 0.000 0.282 188 L C 1.248 178.152 176.870 0.057 0.000 1.051 188 L CA -0.901 53.981 54.840 0.069 0.000 0.804 188 L CB 1.144 43.277 42.059 0.123 0.000 1.197 188 L HN 0.446 nan 8.230 nan 0.000 0.431 189 R N 1.764 122.287 120.500 0.039 0.000 2.543 189 R HA 0.556 4.895 4.340 -0.001 0.000 0.268 189 R C -1.101 175.278 176.300 0.132 0.000 1.067 189 R CA -0.520 55.622 56.100 0.070 0.000 1.142 189 R CB 0.805 31.162 30.300 0.095 0.000 1.110 189 R HN 0.400 nan 8.270 nan 0.000 0.549 190 F N 1.652 121.623 119.950 0.036 0.000 2.493 190 F HA 0.388 4.914 4.527 -0.001 0.000 0.329 190 F C -1.512 174.510 175.800 0.371 0.000 1.126 190 F CA -1.092 56.975 58.000 0.112 0.000 0.937 190 F CB 1.335 40.265 39.000 -0.116 0.000 1.146 190 F HN 0.366 nan 8.300 nan 0.000 0.442 191 Y N 4.759 124.793 120.300 -0.443 0.000 2.342 191 Y HA 0.616 5.166 4.550 -0.001 0.000 0.338 191 Y C 0.194 175.786 175.900 -0.514 0.000 0.965 191 Y CA -1.892 56.043 58.100 -0.275 0.000 1.159 191 Y CB 1.130 39.552 38.460 -0.063 0.000 1.157 191 Y HN 0.717 nan 8.280 nan 0.000 0.486 192 A N 5.978 128.793 122.820 -0.007 0.000 2.309 192 A HA 0.617 4.936 4.320 -0.001 0.000 0.290 192 A C -0.580 177.111 177.584 0.179 0.000 1.206 192 A CA -0.387 51.742 52.037 0.153 0.000 0.850 192 A CB -0.603 18.666 19.000 0.448 0.000 1.118 192 A HN 0.627 nan 8.150 nan 0.000 0.523 193 F N 1.354 121.375 119.950 0.119 0.000 2.541 193 F HA 0.719 5.245 4.527 -0.001 0.000 0.331 193 F C 0.524 176.396 175.800 0.120 0.000 1.057 193 F CA -1.087 56.968 58.000 0.093 0.000 0.975 193 F CB 0.871 39.907 39.000 0.061 0.000 1.246 193 F HN 0.529 nan 8.300 nan 0.000 0.484 194 N N 0.962 119.901 118.700 0.398 0.000 2.746 194 N HA -0.126 4.613 4.740 -0.001 0.000 0.250 194 N C -2.014 173.569 175.510 0.122 0.000 1.055 194 N CA 0.639 53.840 53.050 0.252 0.000 0.699 194 N CB -0.905 37.753 38.487 0.286 0.000 0.919 194 N HN 0.608 nan 8.380 nan 0.000 0.548 195 P HA -0.075 nan 4.420 nan 0.000 0.230 195 P C 0.983 178.303 177.300 0.034 0.000 1.158 195 P CA 0.861 63.995 63.100 0.056 0.000 0.769 195 P CB 0.195 31.939 31.700 0.073 0.000 0.807 196 L N -1.416 119.842 121.223 0.058 0.000 2.857 196 L HA 0.432 4.771 4.340 -0.001 0.000 0.249 196 L C 0.750 177.633 176.870 0.021 0.000 1.172 196 L CA -0.269 54.597 54.840 0.044 0.000 0.980 196 L CB -0.388 41.718 42.059 0.079 0.000 1.299 196 L HN -0.160 nan 8.230 nan 0.000 0.535 197 A N 0.663 123.501 122.820 0.029 0.000 2.640 197 A HA -0.127 4.192 4.320 -0.001 0.000 0.300 197 A C 1.453 179.092 177.584 0.092 0.000 1.499 197 A CA 0.821 52.876 52.037 0.029 0.000 0.759 197 A CB -1.883 17.074 19.000 -0.070 0.000 1.048 197 A HN 1.050 nan 8.150 nan 0.000 0.450 198 G N -2.132 106.768 108.800 0.166 0.000 2.155 198 G HA2 0.220 4.179 3.960 -0.001 0.000 0.257 198 G HA3 0.220 4.179 3.960 -0.001 0.000 0.257 198 G C 1.175 176.233 174.900 0.263 0.000 0.983 198 G CA 0.981 46.238 45.100 0.263 0.000 0.676 198 G HN 3.006 nan 8.290 nan 0.000 0.528 199 G N -1.622 107.262 108.800 0.141 0.000 2.238 199 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.217 199 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.217 199 G C 1.180 176.112 174.900 0.054 0.000 0.996 199 G CA 0.949 46.172 45.100 0.206 0.000 0.632 199 G HN 1.470 nan 8.290 nan 0.000 0.503 200 L N 1.009 121.979 121.223 -0.422 0.000 2.043 200 L HA 0.203 4.542 4.340 -0.001 0.000 0.212 200 L C 2.403 179.127 176.870 -0.243 0.000 1.075 200 L CA 2.423 56.827 54.840 -0.727 0.000 0.752 200 L CB -0.343 40.908 42.059 -1.348 0.000 0.891 200 L HN 0.414 nan 8.230 nan 0.000 0.432 201 L N -0.822 120.322 121.223 -0.133 0.000 2.650 201 L HA -0.034 4.305 4.340 -0.001 0.000 0.235 201 L C 1.926 178.831 176.870 0.059 0.000 1.149 201 L CA 0.816 55.647 54.840 -0.015 0.000 0.887 201 L CB -0.793 41.268 42.059 0.002 0.000 1.021 201 L HN 0.471 nan 8.230 nan 0.000 0.441 202 T N -4.784 109.817 114.554 0.078 0.000 3.054 202 T HA 0.113 4.462 4.350 -0.001 0.000 0.259 202 T C 1.620 176.368 174.700 0.079 0.000 1.092 202 T CA 0.589 62.746 62.100 0.095 0.000 1.121 202 T CB 0.356 69.297 68.868 0.121 0.000 0.912 202 T HN 0.385 nan 8.240 nan 0.000 0.489 203 G N 1.900 110.754 108.800 0.090 0.000 2.159 203 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.256 203 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.256 203 G C 0.990 175.931 174.900 0.069 0.000 0.977 203 G CA 0.347 45.498 45.100 0.084 0.000 0.652 203 G HN 0.574 nan 8.290 nan 0.000 0.531 204 R N -1.178 119.342 120.500 0.033 0.000 2.240 204 R HA 0.210 4.549 4.340 -0.001 0.000 0.203 204 R C 0.271 176.425 176.300 -0.242 0.000 1.011 204 R CA 0.589 56.598 56.100 -0.151 0.000 1.007 204 R CB 0.109 30.232 30.300 -0.296 0.000 0.911 204 R HN 0.499 nan 8.270 nan 0.000 0.468 205 Y N 0.822 121.212 120.300 0.150 0.000 2.387 205 Y HA 0.384 4.933 4.550 -0.001 0.000 0.336 205 Y C 0.321 176.348 175.900 0.212 0.000 1.067 205 Y CA -0.750 57.490 58.100 0.234 0.000 1.114 205 Y CB 1.285 39.997 38.460 0.421 0.000 1.208 205 Y HN -0.315 nan 8.280 nan 0.000 0.458 206 K N 0.528 120.972 120.400 0.075 0.000 2.480 206 K HA 0.481 4.801 4.320 -0.001 0.000 0.258 206 K C -0.975 175.107 176.600 -0.864 0.000 0.990 206 K CA -1.087 54.955 56.287 -0.408 0.000 0.857 206 K CB 1.038 33.429 32.500 -0.181 0.000 1.384 206 K HN 0.716 nan 8.250 nan 0.000 0.446 207 Y N 0.693 120.268 120.300 -1.207 0.000 2.650 207 Y HA 0.412 4.961 4.550 -0.001 0.000 0.342 207 Y C 0.506 176.233 175.900 -0.289 0.000 1.110 207 Y CA 0.547 58.202 58.100 -0.742 0.000 1.438 207 Y CB -0.634 37.573 38.460 -0.422 0.000 1.181 207 Y HN 0.744 nan 8.280 nan 0.000 0.526 233 W N 2.250 123.378 121.300 -0.288 0.000 2.475 233 W HA 0.626 5.285 4.660 -0.001 0.000 0.317 233 W C 0.315 176.747 176.519 -0.146 0.000 1.046 233 W CA -1.227 55.801 57.345 -0.529 0.000 1.215 233 W CB 1.447 30.567 29.460 -0.566 0.000 1.335 233 W HN 0.588 nan 8.180 nan 0.000 0.471 234 K N 0.614 121.144 120.400 0.216 0.000 2.267 234 K HA 0.199 4.519 4.320 -0.001 0.000 0.236 234 K C 1.093 177.938 176.600 0.409 0.000 1.030 234 K CA -0.794 55.701 56.287 0.347 0.000 0.930 234 K CB 1.777 34.467 32.500 0.317 0.000 1.182 234 K HN 0.400 nan 8.250 nan 0.000 0.474 235 E N 1.395 121.795 120.200 0.334 0.000 2.118 235 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 235 E C 1.522 178.261 176.600 0.231 0.000 0.992 235 E CA 1.574 58.163 56.400 0.314 0.000 0.804 235 E CB 0.214 30.028 29.700 0.190 0.000 0.741 235 E HN 0.547 nan 8.360 nan 0.000 0.458 236 E N 0.116 120.400 120.200 0.140 0.000 2.204 236 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 236 E C 1.683 178.236 176.600 -0.079 0.000 0.989 236 E CA 1.131 57.541 56.400 0.017 0.000 0.824 236 E CB -0.540 29.143 29.700 -0.027 0.000 0.756 236 E HN 0.573 nan 8.360 nan 0.000 0.477 237 H N 0.016 119.036 119.070 -0.084 0.000 2.326 237 H HA -0.020 4.535 4.556 -0.001 0.000 0.301 237 H C 1.959 177.108 175.328 -0.297 0.000 1.081 237 H CA 1.521 57.404 56.048 -0.274 0.000 1.334 237 H CB -0.343 29.128 29.762 -0.486 0.000 1.385 237 H HN 0.233 nan 8.280 nan 0.000 0.504 238 F N 1.324 121.346 119.950 0.120 0.000 2.325 238 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 238 F C 2.207 178.021 175.800 0.022 0.000 1.090 238 F CA 0.350 58.384 58.000 0.056 0.000 1.392 238 F CB -0.103 38.944 39.000 0.078 0.000 1.053 238 F HN 0.068 nan 8.300 nan 0.000 0.521 239 N N 0.518 119.316 118.700 0.163 0.000 2.120 239 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 239 N C 2.237 177.758 175.510 0.019 0.000 1.024 239 N CA 1.301 54.397 53.050 0.077 0.000 0.852 239 N CB -1.113 37.404 38.487 0.052 0.000 1.003 239 N HN 0.321 nan 8.380 nan 0.000 0.424 240 G N 1.915 110.704 108.800 -0.019 0.000 2.459 240 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 240 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 240 G C 1.403 176.269 174.900 -0.056 0.000 1.183 240 G CA 0.508 45.577 45.100 -0.052 0.000 0.776 240 G HN 0.159 nan 8.290 nan 0.000 0.552 241 I N 2.119 122.667 120.570 -0.038 0.000 2.208 241 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 241 I C 3.273 179.374 176.117 -0.027 0.000 1.097 241 I CA 1.108 62.388 61.300 -0.033 0.000 1.363 241 I CB -1.471 36.537 38.000 0.013 0.000 1.051 241 I HN 0.266 nan 8.210 nan 0.000 0.413 242 A N 1.003 123.832 122.820 0.014 0.000 1.908 242 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 242 A C 2.440 180.005 177.584 -0.032 0.000 1.181 242 A CA 1.399 53.440 52.037 0.006 0.000 0.627 242 A CB -0.856 18.163 19.000 0.030 0.000 0.818 242 A HN 0.416 nan 8.150 nan 0.000 0.445 243 L N -0.621 120.573 121.223 -0.049 0.000 2.046 243 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 243 L C 2.546 179.345 176.870 -0.119 0.000 1.077 243 L CA 1.285 56.083 54.840 -0.070 0.000 0.747 243 L CB -0.618 41.399 42.059 -0.069 0.000 0.896 243 L HN 0.271 nan 8.230 nan 0.000 0.432 244 V N -0.344 119.457 119.914 -0.188 0.000 2.307 244 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 244 V C 2.338 178.318 176.094 -0.190 0.000 1.045 244 V CA 1.727 63.835 62.300 -0.321 0.000 1.024 244 V CB -0.507 30.958 31.823 -0.598 0.000 0.651 244 V HN 0.429 nan 8.190 nan 0.000 0.449 245 E N 0.060 120.191 120.200 -0.116 0.000 2.085 245 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 245 E C 2.306 178.886 176.600 -0.034 0.000 0.994 245 E CA 1.587 57.956 56.400 -0.052 0.000 0.801 245 E CB -0.184 29.502 29.700 -0.023 0.000 0.743 245 E HN 0.507 nan 8.360 nan 0.000 0.453 246 K N 0.421 120.797 120.400 -0.040 0.000 2.057 246 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 246 K C 2.082 178.664 176.600 -0.031 0.000 1.049 246 K CA 1.159 57.429 56.287 -0.028 0.000 0.931 246 K CB -0.072 32.411 32.500 -0.028 0.000 0.714 246 K HN 0.089 nan 8.250 nan 0.000 0.440 247 A N 1.117 123.906 122.820 -0.053 0.000 1.930 247 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 247 A C 2.075 179.648 177.584 -0.019 0.000 1.175 247 A CA 1.030 53.035 52.037 -0.052 0.000 0.627 247 A CB -0.488 18.464 19.000 -0.080 0.000 0.815 247 A HN 0.285 nan 8.150 nan 0.000 0.443 248 L N -0.512 120.720 121.223 0.015 0.000 2.017 248 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 248 L C 2.655 179.612 176.870 0.145 0.000 1.073 248 L CA 2.079 57.003 54.840 0.140 0.000 0.745 248 L CB -0.401 41.719 42.059 0.102 0.000 0.894 248 L HN 0.463 nan 8.230 nan 0.000 0.432 249 K N -0.478 119.962 120.400 0.065 0.000 2.057 249 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 249 K C 2.030 178.648 176.600 0.030 0.000 1.049 249 K CA 1.833 58.153 56.287 0.054 0.000 0.931 249 K CB -0.054 32.462 32.500 0.027 0.000 0.714 249 K HN 0.183 nan 8.250 nan 0.000 0.440 250 T N 0.316 114.869 114.554 -0.002 0.000 2.746 250 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 250 T C 1.714 176.376 174.700 -0.062 0.000 1.039 250 T CA 1.873 63.956 62.100 -0.027 0.000 1.142 250 T CB -0.267 68.579 68.868 -0.037 0.000 0.866 250 T HN 0.365 nan 8.240 nan 0.000 0.444 251 T N 0.340 114.826 114.554 -0.114 0.000 2.809 251 T HA 0.004 4.353 4.350 -0.001 0.000 0.260 251 T C 1.225 175.743 174.700 -0.304 0.000 1.039 251 T CA 1.035 62.962 62.100 -0.289 0.000 1.141 251 T CB -0.214 68.331 68.868 -0.538 0.000 0.869 251 T HN 0.458 nan 8.240 nan 0.000 0.437 252 Y N 0.255 120.555 120.300 0.001 0.000 2.430 252 Y HA 0.420 4.969 4.550 -0.001 0.000 0.248 252 Y C 1.841 177.743 175.900 0.004 0.000 1.108 252 Y CA -0.261 57.842 58.100 0.005 0.000 1.264 252 Y CB -0.093 38.373 38.460 0.010 0.000 1.172 252 Y HN 0.363 nan 8.280 nan 0.000 0.520 253 G N 2.129 111.008 108.800 0.132 0.000 2.611 253 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.301 253 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.301 253 G C -1.303 173.644 174.900 0.079 0.000 1.233 253 G CA 0.331 45.478 45.100 0.080 0.000 0.993 253 G HN 0.219 nan 8.290 nan 0.000 0.553 254 P HA 0.089 nan 4.420 nan 0.000 0.237 254 P C 1.079 178.400 177.300 0.035 0.000 1.178 254 P CA 2.170 65.293 63.100 0.039 0.000 0.766 254 P CB -0.152 31.565 31.700 0.029 0.000 0.876 255 T N -3.445 111.140 114.554 0.052 0.000 3.269 255 T HA 0.586 4.935 4.350 -0.001 0.000 0.269 255 T C 0.653 175.333 174.700 -0.033 0.000 0.993 255 T CA -0.648 61.464 62.100 0.020 0.000 0.909 255 T CB -0.266 68.620 68.868 0.030 0.000 1.115 255 T HN 0.045 nan 8.240 nan 0.000 0.543 256 A N 2.675 125.494 122.820 -0.002 0.000 2.462 256 A HA 0.594 4.913 4.320 -0.001 0.000 0.243 256 A C -2.075 175.409 177.584 -0.166 0.000 1.076 256 A CA -1.249 50.736 52.037 -0.086 0.000 0.773 256 A CB -0.325 18.718 19.000 0.070 0.000 1.010 256 A HN 0.348 nan 8.150 nan 0.000 0.493 257 P HA 0.123 nan 4.420 nan 0.000 0.267 257 P C 0.294 177.568 177.300 -0.042 0.000 1.200 257 P CA 0.019 63.031 63.100 -0.147 0.000 0.772 257 P CB 0.455 32.068 31.700 -0.146 0.000 0.855 258 S N 1.828 117.523 115.700 -0.007 0.000 2.596 258 S HA 0.064 4.534 4.470 -0.001 0.000 0.260 258 S C 1.257 175.888 174.600 0.052 0.000 1.336 258 S CA -0.461 57.752 58.200 0.021 0.000 0.993 258 S CB 0.167 63.382 63.200 0.026 0.000 0.923 258 S HN 0.362 nan 8.310 nan 0.000 0.567 259 M N 1.117 120.751 119.600 0.056 0.000 2.108 259 M HA -0.012 4.467 4.480 -0.001 0.000 0.261 259 M C 1.706 178.083 176.300 0.128 0.000 1.066 259 M CA 1.455 56.806 55.300 0.085 0.000 1.107 259 M CB -0.916 31.721 32.600 0.061 0.000 1.356 259 M HN 0.865 nan 8.290 nan 0.000 0.406 260 I N -1.373 119.257 120.570 0.100 0.000 2.315 260 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 260 I C 2.292 178.484 176.117 0.125 0.000 1.117 260 I CA 1.584 62.948 61.300 0.108 0.000 1.404 260 I CB -0.284 37.767 38.000 0.085 0.000 1.071 260 I HN 0.423 nan 8.210 nan 0.000 0.419 261 S N 0.660 116.424 115.700 0.107 0.000 2.356 261 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 261 S C 2.240 176.945 174.600 0.175 0.000 1.032 261 S CA 1.420 59.687 58.200 0.111 0.000 1.005 261 S CB -0.404 62.832 63.200 0.060 0.000 0.867 261 S HN 0.630 nan 8.310 nan 0.000 0.449 262 A N 1.422 124.370 122.820 0.214 0.000 1.908 262 A HA 0.145 4.465 4.320 -0.001 0.000 0.218 262 A C 2.482 180.321 177.584 0.424 0.000 1.181 262 A CA 1.988 54.241 52.037 0.360 0.000 0.627 262 A CB -1.433 17.796 19.000 0.382 0.000 0.818 262 A HN 0.787 nan 8.150 nan 0.000 0.445 263 A N -0.640 122.386 122.820 0.344 0.000 1.902 263 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 263 A C 2.237 179.907 177.584 0.143 0.000 1.181 263 A CA 1.819 53.934 52.037 0.130 0.000 0.623 263 A CB -0.911 18.159 19.000 0.116 0.000 0.818 263 A HN 0.401 nan 8.150 nan 0.000 0.443 264 V N -0.041 119.991 119.914 0.198 0.000 2.358 264 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 264 V C 2.592 178.894 176.094 0.346 0.000 1.047 264 V CA 2.226 64.679 62.300 0.255 0.000 1.035 264 V CB -0.839 31.122 31.823 0.229 0.000 0.658 264 V HN 0.529 nan 8.190 nan 0.000 0.452 265 R N -1.419 119.280 120.500 0.331 0.000 2.120 265 R HA -0.223 4.117 4.340 -0.001 0.000 0.234 265 R C 2.075 178.642 176.300 0.445 0.000 1.123 265 R CA 1.921 58.279 56.100 0.430 0.000 0.975 265 R CB -0.423 30.102 30.300 0.374 0.000 0.866 265 R HN 0.673 nan 8.270 nan 0.000 0.446 266 W N 1.118 122.516 121.300 0.163 0.000 2.358 266 W HA -0.192 4.467 4.660 -0.001 0.000 0.303 266 W C 1.823 178.318 176.519 -0.040 0.000 1.208 266 W CA 1.322 58.692 57.345 0.042 0.000 1.274 266 W CB 0.029 29.212 29.460 -0.463 0.000 1.138 266 W HN -0.059 nan 8.180 nan 0.000 0.515 267 M N -0.917 118.742 119.600 0.099 0.000 2.117 267 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 267 M C 1.742 177.819 176.300 -0.372 0.000 1.065 267 M CA 1.746 56.934 55.300 -0.188 0.000 1.114 267 M CB -1.915 30.570 32.600 -0.191 0.000 1.361 267 M HN 0.128 nan 8.290 nan 0.000 0.408 268 Y N -1.274 118.908 120.300 -0.198 0.000 2.475 268 Y HA -0.049 4.500 4.550 -0.001 0.000 0.289 268 Y C 2.323 177.876 175.900 -0.577 0.000 1.121 268 Y CA 0.927 58.807 58.100 -0.367 0.000 1.257 268 Y CB -0.063 38.150 38.460 -0.410 0.000 1.026 268 Y HN 0.357 nan 8.280 nan 0.000 0.555 269 H N -3.336 115.597 119.070 -0.229 0.000 3.205 269 H HA 0.229 4.784 4.556 -0.001 0.000 0.252 269 H C 0.649 175.482 175.328 -0.825 0.000 1.015 269 H CA 0.575 56.318 56.048 -0.507 0.000 1.192 269 H CB 0.749 30.130 29.762 -0.635 0.000 1.474 269 H HN 0.383 nan 8.280 nan 0.000 0.484 270 H N 0.033 118.895 119.070 -0.346 0.000 3.233 270 H HA 0.169 4.724 4.556 -0.001 0.000 0.263 270 H C 1.062 175.849 175.328 -0.902 0.000 1.168 270 H CA 0.233 55.977 56.048 -0.508 0.000 1.159 270 H CB 1.189 30.684 29.762 -0.446 0.000 1.593 270 H HN 0.149 nan 8.280 nan 0.000 0.580 271 S N 0.130 115.207 115.700 -1.038 0.000 2.671 271 S HA 0.126 4.596 4.470 -0.001 0.000 0.272 271 S C 1.065 175.501 174.600 -0.273 0.000 1.174 271 S CA -0.573 57.052 58.200 -0.959 0.000 1.004 271 S CB 1.557 64.145 63.200 -1.020 0.000 1.077 271 S HN 0.199 nan 8.310 nan 0.000 0.553 272 Q N -0.261 119.563 119.800 0.040 0.000 2.403 272 Q HA 0.274 4.613 4.340 -0.001 0.000 0.203 272 Q C -0.367 175.588 176.000 -0.076 0.000 0.932 272 Q CA -0.052 55.774 55.803 0.039 0.000 0.945 272 Q CB -0.417 28.426 28.738 0.175 0.000 1.045 272 Q HN 0.535 nan 8.270 nan 0.000 0.511 273 L N 1.655 122.856 121.223 -0.036 0.000 2.490 273 L HA 0.065 4.405 4.340 -0.001 0.000 0.274 273 L C 0.225 177.030 176.870 -0.107 0.000 1.201 273 L CA 0.622 55.412 54.840 -0.083 0.000 0.869 273 L CB 0.151 42.192 42.059 -0.030 0.000 1.123 273 L HN -0.102 nan 8.230 nan 0.000 0.484 274 K N 2.147 122.491 120.400 -0.094 0.000 2.483 274 K HA 0.221 4.540 4.320 -0.001 0.000 0.256 274 K C 0.893 177.470 176.600 -0.037 0.000 0.961 274 K CA -0.345 55.900 56.287 -0.070 0.000 0.873 274 K CB 1.886 34.343 32.500 -0.071 0.000 1.107 274 K HN 0.783 nan 8.250 nan 0.000 0.432 275 G N 1.177 109.957 108.800 -0.033 0.000 2.450 275 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.220 275 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.220 275 G C 1.317 176.219 174.900 0.003 0.000 1.130 275 G CA 1.636 46.732 45.100 -0.008 0.000 0.760 275 G HN 0.661 nan 8.290 nan 0.000 0.557 276 T N -2.594 111.956 114.554 -0.007 0.000 3.118 276 T HA 0.109 4.458 4.350 -0.001 0.000 0.260 276 T C 1.876 176.577 174.700 0.002 0.000 1.139 276 T CA 0.853 62.953 62.100 -0.001 0.000 1.085 276 T CB 0.154 69.018 68.868 -0.006 0.000 0.934 276 T HN 0.305 nan 8.240 nan 0.000 0.518 277 Q N 0.343 120.142 119.800 -0.001 0.000 2.319 277 Q HA 0.261 4.600 4.340 -0.001 0.000 0.202 277 Q C 1.431 177.454 176.000 0.038 0.000 0.896 277 Q CA 0.397 56.202 55.803 0.004 0.000 0.942 277 Q CB 0.167 28.890 28.738 -0.023 0.000 1.083 277 Q HN 0.802 nan 8.270 nan 0.000 0.510 278 G N 1.775 110.607 108.800 0.054 0.000 2.143 278 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.249 278 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.249 278 G C -0.224 174.780 174.900 0.172 0.000 0.981 278 G CA 0.265 45.429 45.100 0.106 0.000 0.665 278 G HN 0.319 nan 8.290 nan 0.000 0.528 279 D N 0.636 121.107 120.400 0.118 0.000 2.368 279 D HA 0.634 5.274 4.640 -0.001 0.000 0.240 279 D C 0.691 177.030 176.300 0.065 0.000 1.169 279 D CA 1.308 55.403 54.000 0.158 0.000 0.906 279 D CB 1.351 42.195 40.800 0.074 0.000 1.187 279 D HN 1.068 nan 8.370 nan 0.000 0.435 280 A N 0.386 123.216 122.820 0.016 0.000 2.602 280 A HA 0.598 4.917 4.320 -0.001 0.000 0.290 280 A C -1.379 176.105 177.584 -0.165 0.000 1.114 280 A CA -0.678 51.235 52.037 -0.206 0.000 0.683 280 A CB 1.342 19.957 19.000 -0.642 0.000 1.281 280 A HN 0.256 nan 8.150 nan 0.000 0.416 281 V N 1.246 121.039 119.914 -0.201 0.000 2.495 281 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 281 V C -0.413 175.650 176.094 -0.052 0.000 1.031 281 V CA -0.237 61.980 62.300 -0.138 0.000 0.871 281 V CB 1.450 33.085 31.823 -0.313 0.000 0.988 281 V HN 0.657 nan 8.190 nan 0.000 0.432 282 I N 5.380 125.963 120.570 0.020 0.000 2.312 282 I HA 0.232 4.401 4.170 -0.001 0.000 0.291 282 I C -0.426 175.727 176.117 0.061 0.000 1.031 282 I CA -0.413 60.911 61.300 0.041 0.000 1.293 282 I CB 1.179 39.237 38.000 0.097 0.000 1.403 282 I HN 0.350 nan 8.210 nan 0.000 0.484 283 L N 7.456 128.701 121.223 0.036 0.000 2.260 283 L HA 0.533 4.872 4.340 -0.001 0.000 0.289 283 L C 0.528 177.399 176.870 0.002 0.000 1.057 283 L CA 0.160 55.027 54.840 0.045 0.000 0.811 283 L CB 0.582 42.677 42.059 0.059 0.000 1.184 283 L HN 0.585 nan 8.230 nan 0.000 0.429 284 G N 5.605 114.416 108.800 0.019 0.000 2.504 284 G HA2 0.632 4.592 3.960 -0.001 0.000 0.288 284 G HA3 0.632 4.592 3.960 -0.001 0.000 0.288 284 G C -0.817 174.079 174.900 -0.008 0.000 1.182 284 G CA -0.608 44.484 45.100 -0.014 0.000 0.894 284 G HN 0.705 nan 8.290 nan 0.000 0.521 285 M N -0.532 119.052 119.600 -0.028 0.000 2.414 285 M HA 0.447 4.926 4.480 -0.001 0.000 0.287 285 M C -0.068 176.220 176.300 -0.020 0.000 1.181 285 M CA -0.827 54.466 55.300 -0.012 0.000 0.933 285 M CB 2.394 34.984 32.600 -0.017 0.000 1.732 285 M HN 0.394 nan 8.290 nan 0.000 0.486 286 S N -0.599 115.100 115.700 -0.002 0.000 2.603 286 S HA 0.476 4.945 4.470 -0.001 0.000 0.232 286 S C 0.123 174.725 174.600 0.003 0.000 1.016 286 S CA 0.268 58.465 58.200 -0.004 0.000 0.976 286 S CB -0.074 63.130 63.200 0.006 0.000 0.921 286 S HN 1.086 nan 8.310 nan 0.000 0.516 287 S N 0.089 115.794 115.700 0.008 0.000 2.567 287 S HA 0.540 5.010 4.470 -0.001 0.000 0.270 287 S C 0.101 174.710 174.600 0.016 0.000 1.152 287 S CA -0.725 57.482 58.200 0.012 0.000 0.835 287 S CB 0.878 64.088 63.200 0.016 0.000 1.115 287 S HN 0.164 nan 8.310 nan 0.000 0.459 288 L N 1.137 122.371 121.223 0.018 0.000 2.046 288 L HA 0.125 4.464 4.340 -0.001 0.000 0.208 288 L C 2.409 179.297 176.870 0.031 0.000 1.077 288 L CA 2.287 57.142 54.840 0.025 0.000 0.747 288 L CB -0.921 41.153 42.059 0.024 0.000 0.896 288 L HN 0.931 nan 8.230 nan 0.000 0.432 289 E N -0.238 119.978 120.200 0.026 0.000 2.051 289 E HA -0.284 4.066 4.350 -0.001 0.000 0.192 289 E C 2.201 178.821 176.600 0.033 0.000 0.991 289 E CA 1.611 58.028 56.400 0.028 0.000 0.799 289 E CB -0.310 29.404 29.700 0.023 0.000 0.748 289 E HN 0.719 nan 8.360 nan 0.000 0.449 290 Q N -0.346 119.474 119.800 0.033 0.000 2.084 290 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 290 Q C 2.276 178.303 176.000 0.045 0.000 0.978 290 Q CA 1.494 57.320 55.803 0.039 0.000 0.844 290 Q CB -0.219 28.541 28.738 0.038 0.000 0.898 290 Q HN 0.289 nan 8.270 nan 0.000 0.426 291 L N 1.089 122.338 121.223 0.043 0.000 2.046 291 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 291 L C 1.858 178.771 176.870 0.071 0.000 1.077 291 L CA 1.984 56.858 54.840 0.057 0.000 0.747 291 L CB -0.320 41.771 42.059 0.053 0.000 0.896 291 L HN 0.232 nan 8.230 nan 0.000 0.432 292 E N -0.977 119.260 120.200 0.061 0.000 2.110 292 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 292 E C 2.117 178.748 176.600 0.051 0.000 0.988 292 E CA 1.327 57.762 56.400 0.059 0.000 0.804 292 E CB -0.194 29.534 29.700 0.046 0.000 0.745 292 E HN 0.632 nan 8.360 nan 0.000 0.458 293 Q N 0.762 120.589 119.800 0.046 0.000 2.061 293 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 293 Q C 1.672 177.701 176.000 0.049 0.000 0.984 293 Q CA 1.535 57.363 55.803 0.042 0.000 0.846 293 Q CB 0.039 28.802 28.738 0.041 0.000 0.902 293 Q HN 0.184 nan 8.270 nan 0.000 0.421 294 N N 0.470 119.205 118.700 0.059 0.000 2.244 294 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 294 N C 1.840 177.388 175.510 0.063 0.000 1.016 294 N CA 0.781 53.871 53.050 0.068 0.000 0.866 294 N CB -0.255 38.278 38.487 0.078 0.000 0.980 294 N HN 0.273 nan 8.380 nan 0.000 0.430 295 L N 0.452 121.720 121.223 0.076 0.000 2.131 295 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 295 L C 2.270 179.168 176.870 0.047 0.000 1.092 295 L CA 1.015 55.908 54.840 0.088 0.000 0.759 295 L CB -0.389 41.747 42.059 0.128 0.000 0.903 295 L HN 0.134 nan 8.230 nan 0.000 0.435 296 A N 0.065 122.906 122.820 0.036 0.000 1.898 296 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 296 A C 2.208 179.793 177.584 0.003 0.000 1.181 296 A CA 1.147 53.194 52.037 0.016 0.000 0.620 296 A CB -0.570 18.441 19.000 0.018 0.000 0.819 296 A HN 0.356 nan 8.150 nan 0.000 0.442 297 L N -0.411 120.819 121.223 0.013 0.000 2.083 297 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 297 L C 2.426 179.272 176.870 -0.040 0.000 1.083 297 L CA 0.919 55.769 54.840 0.016 0.000 0.752 297 L CB -0.736 41.355 42.059 0.053 0.000 0.899 297 L HN 0.216 nan 8.230 nan 0.000 0.433 298 V N -0.195 119.644 119.914 -0.126 0.000 2.453 298 V HA -0.250 3.869 4.120 -0.001 0.000 0.252 298 V C 2.271 178.165 176.094 -0.335 0.000 1.068 298 V CA 1.624 63.670 62.300 -0.424 0.000 1.070 298 V CB -0.468 31.102 31.823 -0.421 0.000 0.664 298 V HN 0.461 nan 8.190 nan 0.000 0.461 299 E N -0.303 119.818 120.200 -0.132 0.000 2.489 299 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 299 E C 0.821 177.421 176.600 -0.001 0.000 1.057 299 E CA -0.033 56.328 56.400 -0.066 0.000 0.866 299 E CB 0.048 29.725 29.700 -0.038 0.000 0.916 299 E HN 0.722 nan 8.360 nan 0.000 0.500 300 E N 0.321 120.533 120.200 0.021 0.000 2.391 300 E HA 0.308 4.658 4.350 -0.001 0.000 0.255 300 E C 0.618 177.288 176.600 0.117 0.000 1.187 300 E CA -0.188 56.241 56.400 0.049 0.000 0.941 300 E CB 0.689 30.412 29.700 0.038 0.000 1.010 300 E HN 0.035 nan 8.360 nan 0.000 0.458 301 G N 0.978 109.771 108.800 -0.012 0.000 2.525 301 G HA2 0.326 4.285 3.960 -0.001 0.000 0.287 301 G HA3 0.326 4.285 3.960 -0.001 0.000 0.287 301 G C -2.441 172.121 174.900 -0.562 0.000 1.350 301 G CA -1.006 43.957 45.100 -0.228 0.000 1.039 301 G HN 0.270 nan 8.290 nan 0.000 0.513 302 P HA 0.238 nan 4.420 nan 0.000 0.273 302 P C -0.357 177.014 177.300 0.118 0.000 1.250 302 P CA -0.226 62.638 63.100 -0.393 0.000 0.793 302 P CB 0.600 32.171 31.700 -0.215 0.000 1.011 303 L N 0.683 122.182 121.223 0.461 0.000 2.344 303 L HA 0.329 4.668 4.340 -0.001 0.000 0.272 303 L C 0.943 177.921 176.870 0.180 0.000 1.035 303 L CA -1.004 54.019 54.840 0.304 0.000 0.807 303 L CB 0.552 42.752 42.059 0.235 0.000 1.237 303 L HN 0.256 nan 8.230 nan 0.000 0.442 304 E N 1.733 122.034 120.200 0.169 0.000 2.390 304 E HA 0.077 4.426 4.350 -0.001 0.000 0.261 304 E C -1.673 174.918 176.600 -0.014 0.000 1.076 304 E CA -1.768 54.647 56.400 0.025 0.000 0.905 304 E CB 0.502 30.124 29.700 -0.130 0.000 0.984 304 E HN 0.302 nan 8.360 nan 0.000 0.427 305 P HA -0.201 nan 4.420 nan 0.000 0.216 305 P C 0.983 178.277 177.300 -0.010 0.000 1.153 305 P CA 2.147 65.241 63.100 -0.009 0.000 0.858 305 P CB 0.138 31.843 31.700 0.008 0.000 0.789 306 A N -0.826 121.974 122.820 -0.033 0.000 1.978 306 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 306 A C 2.291 179.860 177.584 -0.025 0.000 1.170 306 A CA 1.751 53.769 52.037 -0.033 0.000 0.636 306 A CB -1.604 17.358 19.000 -0.063 0.000 0.810 306 A HN 0.082 nan 8.150 nan 0.000 0.448 307 V N -0.685 119.220 119.914 -0.015 0.000 2.488 307 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 307 V C 2.524 178.664 176.094 0.078 0.000 1.046 307 V CA 1.661 63.962 62.300 0.003 0.000 1.053 307 V CB -0.559 31.319 31.823 0.093 0.000 0.679 307 V HN 0.363 nan 8.190 nan 0.000 0.458 308 V N 0.389 120.369 119.914 0.110 0.000 2.343 308 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 308 V C 2.292 178.513 176.094 0.211 0.000 1.051 308 V CA 2.147 64.573 62.300 0.211 0.000 1.036 308 V CB -0.717 31.108 31.823 0.002 0.000 0.654 308 V HN 0.549 nan 8.190 nan 0.000 0.451 309 D N 0.542 121.006 120.400 0.106 0.000 2.144 309 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 309 D C 2.243 178.587 176.300 0.073 0.000 0.984 309 D CA 1.652 55.707 54.000 0.091 0.000 0.834 309 D CB -0.323 40.505 40.800 0.047 0.000 0.955 309 D HN 0.455 nan 8.370 nan 0.000 0.465 310 A N 0.360 123.188 122.820 0.014 0.000 1.902 310 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 310 A C 2.032 179.590 177.584 -0.042 0.000 1.181 310 A CA 0.937 52.940 52.037 -0.057 0.000 0.623 310 A CB -0.921 17.985 19.000 -0.157 0.000 0.818 310 A HN 0.105 nan 8.150 nan 0.000 0.443 311 F N 0.844 120.782 119.950 -0.019 0.000 2.171 311 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 311 F C 2.063 177.841 175.800 -0.037 0.000 1.090 311 F CA 1.653 59.591 58.000 -0.103 0.000 1.293 311 F CB -0.424 38.429 39.000 -0.244 0.000 1.013 311 F HN 0.233 nan 8.300 nan 0.000 0.486 312 D N -0.277 120.269 120.400 0.243 0.000 2.117 312 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 312 D C 2.204 178.620 176.300 0.193 0.000 0.987 312 D CA 1.208 55.357 54.000 0.250 0.000 0.829 312 D CB -0.527 40.411 40.800 0.229 0.000 0.961 312 D HN 0.377 nan 8.370 nan 0.000 0.460 313 Q N 0.357 120.221 119.800 0.108 0.000 2.124 313 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 313 Q C 2.213 178.225 176.000 0.020 0.000 0.977 313 Q CA 1.451 57.280 55.803 0.044 0.000 0.850 313 Q CB -0.122 28.623 28.738 0.012 0.000 0.901 313 Q HN 0.230 nan 8.270 nan 0.000 0.429 314 A N 1.122 123.964 122.820 0.036 0.000 1.902 314 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 314 A C 1.778 179.385 177.584 0.039 0.000 1.181 314 A CA 1.112 53.155 52.037 0.010 0.000 0.623 314 A CB -1.199 17.810 19.000 0.015 0.000 0.818 314 A HN 0.751 nan 8.150 nan 0.000 0.443 315 W N 1.132 122.389 121.300 -0.071 0.000 2.335 315 W HA -0.220 4.440 4.660 -0.001 0.000 0.311 315 W C 1.437 177.926 176.519 -0.049 0.000 1.213 315 W CA 1.692 58.988 57.345 -0.082 0.000 1.274 315 W CB -0.350 29.064 29.460 -0.077 0.000 1.148 315 W HN 0.364 nan 8.180 nan 0.000 0.498 316 N N 1.242 119.782 118.700 -0.266 0.000 2.223 316 N HA -0.173 4.567 4.740 -0.001 0.000 0.185 316 N C 1.844 177.178 175.510 -0.294 0.000 1.016 316 N CA 1.710 54.537 53.050 -0.372 0.000 0.863 316 N CB -0.917 37.483 38.487 -0.146 0.000 0.983 316 N HN 0.318 nan 8.380 nan 0.000 0.429 317 L N 0.290 121.395 121.223 -0.197 0.000 2.201 317 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 317 L C 1.672 178.448 176.870 -0.157 0.000 1.105 317 L CA 0.740 55.496 54.840 -0.141 0.000 0.775 317 L CB -0.049 41.939 42.059 -0.117 0.000 0.913 317 L HN 0.098 nan 8.230 nan 0.000 0.440 318 V N -5.897 113.826 119.914 -0.319 0.000 3.432 318 V HA 0.394 4.513 4.120 -0.001 0.000 0.298 318 V C 2.036 177.810 176.094 -0.532 0.000 1.464 318 V CA 0.394 62.429 62.300 -0.440 0.000 1.046 318 V CB 0.076 31.570 31.823 -0.549 0.000 0.887 318 V HN 0.114 nan 8.190 nan 0.000 0.441 319 A N 2.132 124.483 122.820 -0.782 0.000 1.948 319 A HA -0.269 4.050 4.320 -0.001 0.000 0.220 319 A C 2.151 179.492 177.584 -0.405 0.000 1.177 319 A CA 2.324 53.735 52.037 -1.044 0.000 0.636 319 A CB -1.133 17.108 19.000 -1.265 0.000 0.815 319 A HN 0.975 nan 8.150 nan 0.000 0.449 320 H N 0.113 119.014 119.070 -0.281 0.000 2.545 320 H HA -0.032 4.524 4.556 -0.001 0.000 0.282 320 H C 0.774 176.064 175.328 -0.063 0.000 1.020 320 H CA 1.372 57.340 56.048 -0.133 0.000 1.243 320 H CB -0.216 29.477 29.762 -0.115 0.000 1.377 320 H HN 0.757 nan 8.280 nan 0.000 0.581 321 E N -0.032 119.821 120.200 -0.578 0.000 2.887 321 E HA 0.165 4.515 4.350 -0.001 0.000 0.206 321 E C -0.529 176.005 176.600 -0.110 0.000 0.983 321 E CA -0.540 55.668 56.400 -0.320 0.000 1.141 321 E CB -0.731 28.730 29.700 -0.398 0.000 1.061 321 E HN 0.163 nan 8.360 nan 0.000 0.468 322 C N 3.769 123.044 119.300 -0.042 0.000 2.634 322 C HA 0.189 4.649 4.460 -0.001 0.000 0.418 322 C C -1.527 173.508 174.990 0.074 0.000 1.373 322 C CA -1.263 57.821 59.018 0.110 0.000 1.756 322 C CB -0.164 27.745 27.740 0.281 0.000 2.589 322 C HN 0.428 nan 8.230 nan 0.000 0.602 323 P HA 0.097 nan 4.420 nan 0.000 0.269 323 P C -0.598 176.684 177.300 -0.031 0.000 1.209 323 P CA 0.110 63.213 63.100 0.005 0.000 0.776 323 P CB 0.419 32.133 31.700 0.024 0.000 0.876 324 N N 1.111 119.700 118.700 -0.184 0.000 2.518 324 N HA -0.007 4.733 4.740 -0.001 0.000 0.266 324 N C 1.007 176.318 175.510 -0.331 0.000 1.196 324 N CA -0.064 52.724 53.050 -0.436 0.000 0.947 324 N CB 0.023 37.887 38.487 -1.038 0.000 1.098 324 N HN 0.526 nan 8.380 nan 0.000 0.450 325 Y N 0.122 120.314 120.300 -0.179 0.000 2.529 325 Y HA 0.243 4.793 4.550 -0.001 0.000 0.290 325 Y C -0.024 175.972 175.900 0.160 0.000 1.177 325 Y CA -0.614 57.514 58.100 0.047 0.000 1.305 325 Y CB -0.436 38.129 38.460 0.174 0.000 1.047 325 Y HN 0.326 nan 8.280 nan 0.000 0.522 326 F N 1.095 120.887 119.950 -0.264 0.000 2.598 326 F HA 0.891 5.417 4.527 -0.001 0.000 0.327 326 F C -0.165 175.572 175.800 -0.104 0.000 1.057 326 F CA -2.198 55.692 58.000 -0.183 0.000 0.957 326 F CB 1.408 40.153 39.000 -0.424 0.000 1.278 326 F HN -0.053 nan 8.300 nan 0.000 0.484 327 R N 0.000 120.585 120.500 0.142 0.000 2.786 327 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 327 R CA 0.000 56.156 56.100 0.093 0.000 0.921 327 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535