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 1sjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 K N 1.449 121.861 120.400 0.019 0.000 2.581 2 K HA 0.571 4.890 4.320 -0.001 0.000 0.249 2 K C -2.156 174.451 176.600 0.011 0.000 0.966 2 K CA -0.770 55.526 56.287 0.015 0.000 0.811 2 K CB 1.948 34.457 32.500 0.015 0.000 1.223 2 K HN 0.525 nan 8.250 nan 0.000 0.438 3 L N 3.637 124.860 121.223 0.000 0.000 2.361 3 L HA 0.217 4.557 4.340 -0.001 0.000 0.278 3 L C 0.521 177.389 176.870 -0.003 0.000 1.113 3 L CA 0.779 55.610 54.840 -0.015 0.000 0.849 3 L CB 1.203 43.237 42.059 -0.041 0.000 1.155 3 L HN 0.902 nan 8.230 nan 0.000 0.452 4 S N 2.332 118.045 115.700 0.022 0.000 2.441 4 S HA 0.536 5.006 4.470 -0.001 0.000 0.224 4 S C 0.542 175.202 174.600 0.100 0.000 1.043 4 S CA 0.431 58.690 58.200 0.098 0.000 0.948 4 S CB 0.247 63.543 63.200 0.160 0.000 0.810 4 S HN 0.947 nan 8.310 nan 0.000 0.504 5 G N -0.079 108.661 108.800 -0.100 0.000 2.320 5 G HA2 0.469 4.429 3.960 -0.001 0.000 0.296 5 G HA3 0.469 4.429 3.960 -0.001 0.000 0.296 5 G C -2.131 172.325 174.900 -0.741 0.000 1.306 5 G CA -0.546 44.148 45.100 -0.676 0.000 0.836 5 G HN 0.165 nan 8.290 nan 0.000 0.517 6 V N -0.101 119.151 119.914 -1.104 0.000 2.932 6 V HA 0.646 4.765 4.120 -0.001 0.000 0.307 6 V C -0.703 175.044 176.094 -0.580 0.000 1.147 6 V CA -0.775 61.149 62.300 -0.627 0.000 0.951 6 V CB 1.965 33.541 31.823 -0.412 0.000 1.031 6 V HN 0.928 nan 8.190 nan 0.000 0.426 7 E N 3.499 123.548 120.200 -0.252 0.000 2.145 7 E HA 0.561 4.911 4.350 -0.001 0.000 0.270 7 E C -1.631 174.916 176.600 -0.087 0.000 0.906 7 E CA -0.618 55.749 56.400 -0.054 0.000 0.761 7 E CB 1.718 31.483 29.700 0.108 0.000 1.116 7 E HN 0.659 nan 8.360 nan 0.000 0.408 8 L N 5.449 126.636 121.223 -0.060 0.000 2.262 8 L HA 0.444 4.784 4.340 -0.001 0.000 0.288 8 L C 0.036 176.916 176.870 0.018 0.000 1.035 8 L CA -0.344 54.472 54.840 -0.040 0.000 0.820 8 L CB 0.708 42.722 42.059 -0.076 0.000 1.204 8 L HN 0.490 nan 8.230 nan 0.000 0.424 9 R N 3.629 124.161 120.500 0.053 0.000 2.668 9 R HA 0.616 4.955 4.340 -0.001 0.000 0.279 9 R C -0.894 175.443 176.300 0.062 0.000 0.976 9 R CA -0.947 55.200 56.100 0.078 0.000 0.978 9 R CB 1.907 32.291 30.300 0.140 0.000 1.133 9 R HN 0.528 nan 8.270 nan 0.000 0.484 10 R N 0.985 121.517 120.500 0.053 0.000 2.437 10 R HA 0.441 4.781 4.340 -0.001 0.000 0.310 10 R C -0.959 175.363 176.300 0.037 0.000 0.955 10 R CA -0.635 55.491 56.100 0.043 0.000 0.851 10 R CB 1.979 32.301 30.300 0.037 0.000 1.161 10 R HN 0.206 nan 8.270 nan 0.000 0.446 11 V N 2.509 122.441 119.914 0.028 0.000 2.715 11 V HA 0.389 4.509 4.120 -0.001 0.000 0.310 11 V C -0.372 175.722 176.094 0.001 0.000 1.054 11 V CA -0.804 61.500 62.300 0.006 0.000 0.928 11 V CB 2.077 33.890 31.823 -0.016 0.000 1.007 11 V HN 0.672 nan 8.190 nan 0.000 0.437 12 Q N 3.410 123.203 119.800 -0.011 0.000 2.292 12 Q HA 0.656 4.996 4.340 -0.001 0.000 0.270 12 Q C -1.558 174.425 176.000 -0.028 0.000 1.024 12 Q CA -0.384 55.418 55.803 -0.001 0.000 0.768 12 Q CB 2.194 30.943 28.738 0.019 0.000 1.250 12 Q HN 0.697 nan 8.270 nan 0.000 0.447 13 M N 4.291 123.873 119.600 -0.030 0.000 2.197 13 M HA 0.441 4.921 4.480 -0.001 0.000 0.301 13 M C -2.520 173.840 176.300 0.100 0.000 0.987 13 M CA -1.902 53.359 55.300 -0.065 0.000 0.921 13 M CB 2.232 34.593 32.600 -0.398 0.000 1.569 13 M HN 0.203 nan 8.290 nan 0.000 0.431 14 P HA 0.262 nan 4.420 nan 0.000 0.279 14 P C -1.002 176.466 177.300 0.281 0.000 1.239 14 P CA -0.524 62.677 63.100 0.169 0.000 0.789 14 P CB 0.603 32.372 31.700 0.115 0.000 0.933 15 L N 3.688 125.055 121.223 0.240 0.000 2.305 15 L HA 0.069 4.409 4.340 -0.001 0.000 0.281 15 L C 1.655 178.630 176.870 0.174 0.000 1.085 15 L CA 0.131 55.115 54.840 0.240 0.000 0.813 15 L CB 0.754 42.947 42.059 0.222 0.000 1.157 15 L HN 0.178 nan 8.230 nan 0.000 0.436 16 V N 3.090 123.091 119.914 0.145 0.000 2.324 16 V HA -0.173 3.946 4.120 -0.001 0.000 0.250 16 V C 0.877 177.013 176.094 0.070 0.000 1.060 16 V CA 1.871 64.223 62.300 0.087 0.000 1.042 16 V CB -0.603 31.241 31.823 0.034 0.000 0.650 16 V HN 0.862 nan 8.190 nan 0.000 0.450 17 A N -0.634 122.236 122.820 0.084 0.000 2.429 17 A HA 0.688 5.008 4.320 -0.001 0.000 0.289 17 A C -2.933 174.743 177.584 0.155 0.000 1.043 17 A CA -1.351 50.741 52.037 0.091 0.000 0.722 17 A CB 1.041 20.079 19.000 0.064 0.000 1.243 17 A HN 0.156 nan 8.150 nan 0.000 0.415 18 P HA 0.092 nan 4.420 nan 0.000 0.263 18 P C -0.870 176.570 177.300 0.233 0.000 1.175 18 P CA 0.507 63.702 63.100 0.158 0.000 0.761 18 P CB 0.067 31.818 31.700 0.084 0.000 0.794 19 F N 3.904 123.891 119.950 0.061 0.000 2.411 19 F HA 0.404 4.931 4.527 -0.001 0.000 0.352 19 F C 0.651 176.429 175.800 -0.036 0.000 1.123 19 F CA -0.950 57.080 58.000 0.049 0.000 1.044 19 F CB 0.965 40.047 39.000 0.135 0.000 1.135 19 F HN 0.143 nan 8.300 nan 0.000 0.461 20 R N 4.635 124.751 120.500 -0.640 0.000 2.310 20 R HA 0.429 4.769 4.340 -0.001 0.000 0.324 20 R C -0.346 175.473 176.300 -0.801 0.000 0.955 20 R CA -0.247 55.497 56.100 -0.593 0.000 0.830 20 R CB 0.895 30.955 30.300 -0.400 0.000 1.154 20 R HN 0.840 nan 8.270 nan 0.000 0.458 21 T N -0.496 113.590 114.554 -0.781 0.000 2.892 21 T HA 0.151 4.500 4.350 -0.001 0.000 0.280 21 T C 1.281 175.674 174.700 -0.513 0.000 1.004 21 T CA -0.111 61.531 62.100 -0.763 0.000 0.950 21 T CB 1.237 69.337 68.868 -1.280 0.000 1.309 21 T HN 0.477 nan 8.240 nan 0.000 0.592 22 S N -0.245 115.235 115.700 -0.366 0.000 2.522 22 S HA 0.027 4.497 4.470 -0.001 0.000 0.227 22 S C 1.424 175.983 174.600 -0.068 0.000 0.986 22 S CA 0.174 58.278 58.200 -0.160 0.000 0.929 22 S CB -1.089 62.084 63.200 -0.045 0.000 0.769 22 S HN 0.768 nan 8.310 nan 0.000 0.529 23 F N 0.045 119.977 119.950 -0.031 0.000 2.749 23 F HA 0.687 5.214 4.527 -0.001 0.000 0.300 23 F C 0.915 176.695 175.800 -0.033 0.000 1.103 23 F CA -0.178 57.812 58.000 -0.018 0.000 1.342 23 F CB -0.127 38.887 39.000 0.024 0.000 1.098 23 F HN 0.412 nan 8.300 nan 0.000 0.586 24 G N 0.123 108.853 108.800 -0.117 0.000 2.346 24 G HA2 0.270 4.230 3.960 -0.001 0.000 0.294 24 G HA3 0.270 4.230 3.960 -0.001 0.000 0.294 24 G C -1.450 173.352 174.900 -0.163 0.000 1.294 24 G CA -0.612 44.448 45.100 -0.067 0.000 0.962 24 G HN 0.108 nan 8.290 nan 0.000 0.508 25 T N 0.572 115.082 114.554 -0.073 0.000 2.797 25 T HA 0.652 5.001 4.350 -0.001 0.000 0.279 25 T C -0.161 174.555 174.700 0.027 0.000 0.991 25 T CA -0.270 61.791 62.100 -0.064 0.000 0.979 25 T CB 1.702 70.528 68.868 -0.069 0.000 0.943 25 T HN 0.725 nan 8.240 nan 0.000 0.444 26 Q N 1.633 121.474 119.800 0.068 0.000 2.337 26 Q HA 0.506 4.846 4.340 -0.001 0.000 0.270 26 Q C -0.220 175.867 176.000 0.145 0.000 1.043 26 Q CA -0.652 55.226 55.803 0.125 0.000 0.794 26 Q CB 1.354 30.200 28.738 0.180 0.000 1.281 26 Q HN 0.649 nan 8.270 nan 0.000 0.446 27 S N 1.915 117.687 115.700 0.120 0.000 2.527 27 S HA 0.230 4.699 4.470 -0.001 0.000 0.227 27 S C 0.240 174.921 174.600 0.135 0.000 1.059 27 S CA -0.070 58.202 58.200 0.120 0.000 0.919 27 S CB 0.823 64.075 63.200 0.086 0.000 0.805 27 S HN 0.418 nan 8.310 nan 0.000 0.500 28 V N 1.850 121.839 119.914 0.125 0.000 2.960 28 V HA 0.541 4.661 4.120 -0.001 0.000 0.315 28 V C -0.510 175.662 176.094 0.130 0.000 1.087 28 V CA -0.907 61.470 62.300 0.129 0.000 0.982 28 V CB 2.109 33.990 31.823 0.096 0.000 1.039 28 V HN 0.122 nan 8.190 nan 0.000 0.437 29 R N 2.203 122.787 120.500 0.141 0.000 2.320 29 R HA 0.422 4.762 4.340 -0.001 0.000 0.319 29 R C -0.757 175.590 176.300 0.077 0.000 0.969 29 R CA -0.350 55.823 56.100 0.123 0.000 0.857 29 R CB 1.395 31.810 30.300 0.191 0.000 1.160 29 R HN 0.788 nan 8.270 nan 0.000 0.491 30 E N 4.382 124.623 120.200 0.068 0.000 2.227 30 E HA 0.351 4.700 4.350 -0.001 0.000 0.282 30 E C -0.423 176.206 176.600 0.048 0.000 1.015 30 E CA -0.370 56.061 56.400 0.052 0.000 0.823 30 E CB 1.369 31.105 29.700 0.060 0.000 1.081 30 E HN 0.358 nan 8.360 nan 0.000 0.396 31 L N 2.272 123.516 121.223 0.035 0.000 2.279 31 L HA 0.593 4.932 4.340 -0.001 0.000 0.262 31 L C -0.676 176.218 176.870 0.041 0.000 1.019 31 L CA -1.050 53.811 54.840 0.036 0.000 0.823 31 L CB 1.206 43.279 42.059 0.023 0.000 1.358 31 L HN 0.327 nan 8.230 nan 0.000 0.432 32 L N 2.406 123.657 121.223 0.047 0.000 2.343 32 L HA 0.586 4.926 4.340 -0.001 0.000 0.278 32 L C -1.127 175.786 176.870 0.073 0.000 0.996 32 L CA -0.357 54.513 54.840 0.049 0.000 0.831 32 L CB 1.664 43.744 42.059 0.035 0.000 1.232 32 L HN 0.495 nan 8.230 nan 0.000 0.413 33 L N 4.908 126.192 121.223 0.101 0.000 2.330 33 L HA 0.645 4.985 4.340 -0.001 0.000 0.271 33 L C -0.909 176.038 176.870 0.128 0.000 1.013 33 L CA -0.816 54.128 54.840 0.173 0.000 0.816 33 L CB 2.285 44.517 42.059 0.289 0.000 1.287 33 L HN 0.469 nan 8.230 nan 0.000 0.435 34 L N 2.228 123.512 121.223 0.102 0.000 2.410 34 L HA 0.567 4.906 4.340 -0.001 0.000 0.270 34 L C -0.468 176.186 176.870 -0.361 0.000 0.983 34 L CA -0.565 54.222 54.840 -0.089 0.000 0.822 34 L CB 2.223 44.237 42.059 -0.075 0.000 1.285 34 L HN 0.494 nan 8.230 nan 0.000 0.409 35 R N 2.472 122.632 120.500 -0.567 0.000 2.312 35 R HA 0.623 4.963 4.340 -0.001 0.000 0.310 35 R C -0.632 175.386 176.300 -0.470 0.000 1.064 35 R CA -0.433 55.113 56.100 -0.924 0.000 0.983 35 R CB 1.508 31.170 30.300 -1.065 0.000 1.139 35 R HN 0.798 nan 8.270 nan 0.000 0.536 36 A N 3.460 126.058 122.820 -0.371 0.000 2.409 36 A HA 0.329 4.649 4.320 -0.001 0.000 0.262 36 A C -0.189 177.312 177.584 -0.139 0.000 1.113 36 A CA -0.297 51.613 52.037 -0.212 0.000 0.790 36 A CB 0.950 19.869 19.000 -0.136 0.000 1.046 36 A HN 0.445 nan 8.150 nan 0.000 0.496 37 V N 3.440 123.318 119.914 -0.060 0.000 2.370 37 V HA 0.560 4.680 4.120 -0.001 0.000 0.283 37 V C 0.432 176.554 176.094 0.046 0.000 1.023 37 V CA 0.118 62.448 62.300 0.051 0.000 0.857 37 V CB 1.415 33.400 31.823 0.270 0.000 0.985 37 V HN 1.116 nan 8.190 nan 0.000 0.443 38 T N 3.021 117.596 114.554 0.035 0.000 2.908 38 T HA 0.503 4.853 4.350 -0.001 0.000 0.290 38 T C -1.982 172.738 174.700 0.033 0.000 1.034 38 T CA -2.157 59.962 62.100 0.032 0.000 1.010 38 T CB 2.115 70.996 68.868 0.021 0.000 1.068 38 T HN 0.341 nan 8.240 nan 0.000 0.481 39 P HA -0.130 nan 4.420 nan 0.000 0.218 39 P C 1.389 178.697 177.300 0.013 0.000 1.146 39 P CA 1.478 64.591 63.100 0.021 0.000 0.820 39 P CB -0.239 31.471 31.700 0.016 0.000 0.778 40 A N -0.745 122.082 122.820 0.012 0.000 1.823 40 A HA 0.393 4.713 4.320 -0.001 0.000 0.214 40 A C 1.460 179.052 177.584 0.014 0.000 1.225 40 A CA 1.672 53.712 52.037 0.006 0.000 0.604 40 A CB -1.098 17.902 19.000 0.000 0.000 0.878 40 A HN 0.353 nan 8.150 nan 0.000 0.450 41 G N -1.795 107.018 108.800 0.021 0.000 2.815 41 G HA2 0.542 4.501 3.960 -0.001 0.000 0.305 41 G HA3 0.542 4.501 3.960 -0.001 0.000 0.305 41 G C -1.453 173.462 174.900 0.026 0.000 1.277 41 G CA -0.432 44.686 45.100 0.030 0.000 0.795 41 G HN 0.402 nan 8.290 nan 0.000 0.528 42 E N -1.277 118.942 120.200 0.031 0.000 2.232 42 E HA 0.620 4.969 4.350 -0.001 0.000 0.264 42 E C -0.371 176.215 176.600 -0.023 0.000 0.973 42 E CA -0.954 55.434 56.400 -0.021 0.000 0.849 42 E CB 2.207 31.886 29.700 -0.035 0.000 1.198 42 E HN 0.696 nan 8.360 nan 0.000 0.407 43 G N 0.356 109.067 108.800 -0.149 0.000 2.612 43 G HA2 0.496 4.456 3.960 -0.001 0.000 0.298 43 G HA3 0.496 4.456 3.960 -0.001 0.000 0.298 43 G C -1.992 172.716 174.900 -0.321 0.000 1.336 43 G CA -0.726 44.323 45.100 -0.085 0.000 0.953 43 G HN 0.355 nan 8.290 nan 0.000 0.482 44 W N 0.007 121.318 121.300 0.018 0.000 2.666 44 W HA 0.678 5.338 4.660 -0.001 0.000 0.334 44 W C 0.333 176.857 176.519 0.009 0.000 1.051 44 W CA -0.347 57.000 57.345 0.002 0.000 1.224 44 W CB 2.955 32.401 29.460 -0.023 0.000 1.405 44 W HN 0.808 nan 8.180 nan 0.000 0.513 45 G N 1.501 110.441 108.800 0.232 0.000 2.682 45 G HA2 0.552 4.512 3.960 -0.001 0.000 0.300 45 G HA3 0.552 4.512 3.960 -0.001 0.000 0.300 45 G C -2.058 172.956 174.900 0.190 0.000 1.391 45 G CA -0.666 44.541 45.100 0.178 0.000 0.990 45 G HN 0.374 nan 8.290 nan 0.000 0.501 46 E N 0.123 120.423 120.200 0.166 0.000 2.238 46 E HA 0.514 4.864 4.350 -0.001 0.000 0.267 46 E C -1.206 175.461 176.600 0.111 0.000 0.887 46 E CA -0.752 55.728 56.400 0.134 0.000 0.769 46 E CB 2.354 32.123 29.700 0.115 0.000 1.187 46 E HN 0.511 nan 8.360 nan 0.000 0.416 47 C N 4.989 124.338 119.300 0.080 0.000 2.298 47 C HA 0.334 4.794 4.460 -0.001 0.000 0.323 47 C C 1.441 176.456 174.990 0.041 0.000 1.284 47 C CA -0.506 58.548 59.018 0.060 0.000 1.577 47 C CB -0.150 27.618 27.740 0.047 0.000 2.249 47 C HN 0.716 nan 8.230 nan 0.000 0.497 48 V N 3.727 123.657 119.914 0.026 0.000 3.444 48 V HA 0.089 4.209 4.120 -0.001 0.000 0.271 48 V C 1.199 177.290 176.094 -0.005 0.000 1.188 48 V CA 1.125 63.421 62.300 -0.006 0.000 1.168 48 V CB -2.144 29.651 31.823 -0.045 0.000 0.810 48 V HN 0.956 nan 8.190 nan 0.000 0.500 49 T N -1.056 113.513 114.554 0.026 0.000 2.802 49 T HA 0.542 4.892 4.350 -0.001 0.000 0.305 49 T C -0.226 174.502 174.700 0.048 0.000 1.053 49 T CA -0.208 61.919 62.100 0.046 0.000 1.058 49 T CB 1.368 70.271 68.868 0.059 0.000 0.988 49 T HN 0.361 nan 8.240 nan 0.000 0.539 50 M N 0.179 119.820 119.600 0.068 0.000 2.821 50 M HA 0.585 5.064 4.480 -0.001 0.000 0.294 50 M C 1.931 178.300 176.300 0.116 0.000 1.195 50 M CA -1.046 54.298 55.300 0.074 0.000 0.784 50 M CB 1.206 33.841 32.600 0.059 0.000 1.755 50 M HN 0.760 nan 8.290 nan 0.000 0.477 51 A N 0.313 123.195 122.820 0.104 0.000 1.869 51 A HA 0.031 4.350 4.320 -0.001 0.000 0.218 51 A C 0.992 178.657 177.584 0.135 0.000 1.203 51 A CA 2.209 54.317 52.037 0.118 0.000 0.638 51 A CB -1.221 17.829 19.000 0.084 0.000 0.831 51 A HN 0.858 nan 8.150 nan 0.000 0.450 52 G N -2.417 106.409 108.800 0.044 0.000 2.644 52 G HA2 0.532 4.491 3.960 -0.001 0.000 0.307 52 G HA3 0.532 4.491 3.960 -0.001 0.000 0.307 52 G C -3.062 171.788 174.900 -0.083 0.000 1.250 52 G CA -1.223 43.815 45.100 -0.103 0.000 0.996 52 G HN 0.088 nan 8.290 nan 0.000 0.489 53 P HA 0.296 nan 4.420 nan 0.000 0.219 53 P C 0.516 177.729 177.300 -0.146 0.000 1.847 53 P CA -0.246 62.793 63.100 -0.102 0.000 1.059 53 P CB 0.354 31.985 31.700 -0.115 0.000 1.900 54 L N -0.028 121.064 121.223 -0.218 0.000 2.388 54 L HA 0.084 4.424 4.340 -0.001 0.000 0.209 54 L C 2.197 178.762 176.870 -0.508 0.000 1.061 54 L CA 0.537 55.171 54.840 -0.343 0.000 0.834 54 L CB -0.491 41.361 42.059 -0.345 0.000 1.029 54 L HN 0.115 nan 8.230 nan 0.000 0.473 55 Y N 1.161 121.012 120.300 -0.750 0.000 2.269 55 Y HA 0.021 4.571 4.550 -0.001 0.000 0.294 55 Y C 1.332 177.110 175.900 -0.203 0.000 1.120 55 Y CA 0.551 58.339 58.100 -0.521 0.000 1.159 55 Y CB 0.454 38.663 38.460 -0.418 0.000 1.024 55 Y HN 0.186 nan 8.280 nan 0.000 0.532 56 S N -1.366 114.253 115.700 -0.135 0.000 2.685 56 S HA 0.273 4.743 4.470 -0.001 0.000 0.282 56 S C 0.698 175.274 174.600 -0.040 0.000 1.159 56 S CA -0.265 57.859 58.200 -0.128 0.000 0.833 56 S CB 0.944 64.117 63.200 -0.045 0.000 1.151 56 S HN 0.325 nan 8.310 nan 0.000 0.485 57 S N -0.476 115.205 115.700 -0.032 0.000 2.474 57 S HA 0.026 4.496 4.470 -0.001 0.000 0.235 57 S C 0.306 174.985 174.600 0.131 0.000 0.997 57 S CA 0.377 58.587 58.200 0.017 0.000 0.949 57 S CB -0.729 62.458 63.200 -0.021 0.000 0.766 57 S HN 0.745 nan 8.310 nan 0.000 0.517 58 E N 1.251 121.517 120.200 0.110 0.000 2.313 58 E HA 0.447 4.797 4.350 -0.001 0.000 0.276 58 E C -0.918 175.832 176.600 0.250 0.000 1.031 58 E CA -0.661 55.828 56.400 0.147 0.000 0.857 58 E CB 0.659 30.404 29.700 0.074 0.000 1.040 58 E HN 0.656 nan 8.360 nan 0.000 0.408 59 Y N 0.692 121.012 120.300 0.034 0.000 2.588 59 Y HA 0.378 4.928 4.550 -0.001 0.000 0.343 59 Y C 0.620 176.547 175.900 0.045 0.000 1.065 59 Y CA -1.393 56.724 58.100 0.028 0.000 1.038 59 Y CB 0.266 38.734 38.460 0.014 0.000 1.297 59 Y HN 0.244 nan 8.280 nan 0.000 0.467 60 N N 1.022 119.794 118.700 0.118 0.000 2.036 60 N HA -0.235 4.504 4.740 -0.001 0.000 0.199 60 N C 0.849 176.323 175.510 -0.060 0.000 1.036 60 N CA 2.344 55.414 53.050 0.034 0.000 0.870 60 N CB -0.333 38.199 38.487 0.076 0.000 1.055 60 N HN 0.842 nan 8.380 nan 0.000 0.436 61 D N -0.133 120.233 120.400 -0.056 0.000 2.144 61 D HA -0.060 4.579 4.640 -0.001 0.000 0.199 61 D C 1.948 178.096 176.300 -0.254 0.000 0.984 61 D CA 1.181 55.132 54.000 -0.082 0.000 0.834 61 D CB -0.711 40.134 40.800 0.075 0.000 0.955 61 D HN 0.401 nan 8.370 nan 0.000 0.465 62 G N 0.589 108.952 108.800 -0.729 0.000 2.418 62 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 62 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 62 G C 1.703 176.480 174.900 -0.204 0.000 1.158 62 G CA 1.128 45.869 45.100 -0.599 0.000 0.771 62 G HN 0.391 nan 8.290 nan 0.000 0.545 63 A N 0.575 123.294 122.820 -0.169 0.000 1.930 63 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 63 A C 2.127 179.682 177.584 -0.049 0.000 1.175 63 A CA 1.974 53.978 52.037 -0.055 0.000 0.627 63 A CB -0.439 18.546 19.000 -0.026 0.000 0.815 63 A HN 0.471 nan 8.150 nan 0.000 0.443 64 E N -1.157 119.015 120.200 -0.045 0.000 2.051 64 E HA -0.291 4.059 4.350 -0.001 0.000 0.192 64 E C 1.854 178.432 176.600 -0.036 0.000 0.991 64 E CA 1.512 57.889 56.400 -0.039 0.000 0.799 64 E CB -0.242 29.449 29.700 -0.016 0.000 0.748 64 E HN 0.821 nan 8.360 nan 0.000 0.449 65 H N -0.553 118.488 119.070 -0.049 0.000 2.321 65 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 65 H C 2.047 177.413 175.328 0.064 0.000 1.087 65 H CA 1.848 57.934 56.048 0.063 0.000 1.319 65 H CB -0.135 29.661 29.762 0.056 0.000 1.379 65 H HN 0.088 nan 8.280 nan 0.000 0.501 66 V N 0.060 120.021 119.914 0.077 0.000 2.515 66 V HA -0.161 3.959 4.120 -0.001 0.000 0.250 66 V C 2.278 178.304 176.094 -0.115 0.000 1.058 66 V CA 1.508 63.794 62.300 -0.023 0.000 1.064 66 V CB -0.443 31.153 31.823 -0.380 0.000 0.675 66 V HN 0.433 nan 8.190 nan 0.000 0.461 67 L N -0.457 120.684 121.223 -0.138 0.000 1.994 67 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 67 L C 2.696 179.417 176.870 -0.249 0.000 1.071 67 L CA 2.309 57.048 54.840 -0.169 0.000 0.745 67 L CB -0.575 41.402 42.059 -0.136 0.000 0.892 67 L HN 0.256 nan 8.230 nan 0.000 0.431 68 R N -0.975 119.329 120.500 -0.325 0.000 2.082 68 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 68 R C 2.414 178.315 176.300 -0.665 0.000 1.136 68 R CA 1.719 57.496 56.100 -0.539 0.000 0.935 68 R CB -0.200 29.635 30.300 -0.775 0.000 0.842 68 R HN 0.427 nan 8.270 nan 0.000 0.430 69 H N -2.202 116.602 119.070 -0.444 0.000 2.525 69 H HA 0.014 4.570 4.556 -0.001 0.000 0.275 69 H C 0.896 175.766 175.328 -0.764 0.000 0.984 69 H CA 1.236 56.906 56.048 -0.631 0.000 1.264 69 H CB 0.429 29.689 29.762 -0.837 0.000 1.432 69 H HN 0.341 nan 8.280 nan 0.000 0.549 70 Y N -0.653 119.451 120.300 -0.326 0.000 2.769 70 Y HA 0.110 4.659 4.550 -0.000 0.000 0.266 70 Y C 2.466 178.023 175.900 -0.572 0.000 1.091 70 Y CA -0.173 57.590 58.100 -0.563 0.000 1.272 70 Y CB 0.002 37.870 38.460 -0.988 0.000 1.469 70 Y HN -0.138 nan 8.280 nan 0.000 0.475 71 L N 0.042 121.072 121.223 -0.322 0.000 1.988 71 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 71 L C 2.088 178.880 176.870 -0.129 0.000 1.071 71 L CA 1.546 56.264 54.840 -0.204 0.000 0.744 71 L CB -0.754 41.219 42.059 -0.144 0.000 0.893 71 L HN 0.198 nan 8.230 nan 0.000 0.433 72 I N 0.210 120.677 120.570 -0.172 0.000 2.151 72 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 72 I C -0.279 175.743 176.117 -0.158 0.000 1.080 72 I CA 1.561 62.753 61.300 -0.179 0.000 1.339 72 I CB -1.618 36.235 38.000 -0.244 0.000 1.039 72 I HN 0.252 nan 8.210 nan 0.000 0.409 73 P HA -0.156 nan 4.420 nan 0.000 0.218 73 P C 1.405 178.674 177.300 -0.052 0.000 1.148 73 P CA 1.824 64.846 63.100 -0.130 0.000 0.822 73 P CB -0.087 31.520 31.700 -0.154 0.000 0.784 74 A N -0.412 122.407 122.820 -0.002 0.000 1.933 74 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 74 A C 2.296 179.913 177.584 0.056 0.000 1.175 74 A CA 1.306 53.401 52.037 0.097 0.000 0.628 74 A CB -1.488 17.668 19.000 0.259 0.000 0.814 74 A HN 0.130 nan 8.150 nan 0.000 0.444 75 L N -0.865 120.368 121.223 0.016 0.000 2.068 75 L HA -0.089 4.251 4.340 -0.001 0.000 0.204 75 L C 2.518 179.377 176.870 -0.017 0.000 1.076 75 L CA 0.835 55.675 54.840 0.001 0.000 0.753 75 L CB -0.687 41.359 42.059 -0.021 0.000 0.910 75 L HN 0.353 nan 8.230 nan 0.000 0.439 76 L N 0.294 121.489 121.223 -0.047 0.000 2.051 76 L HA -0.256 4.084 4.340 -0.001 0.000 0.214 76 L C 2.826 179.682 176.870 -0.024 0.000 1.076 76 L CA 1.447 56.256 54.840 -0.052 0.000 0.758 76 L CB -0.920 41.087 42.059 -0.087 0.000 0.890 76 L HN 0.262 nan 8.230 nan 0.000 0.433 77 A N -0.031 122.781 122.820 -0.014 0.000 2.070 77 A HA 0.106 4.426 4.320 -0.001 0.000 0.220 77 A C 1.442 179.030 177.584 0.007 0.000 1.159 77 A CA 0.965 53.002 52.037 0.000 0.000 0.656 77 A CB -0.640 18.367 19.000 0.012 0.000 0.800 77 A HN 0.358 nan 8.150 nan 0.000 0.453 78 A N -0.305 122.520 122.820 0.008 0.000 2.388 78 A HA 0.371 4.690 4.320 -0.001 0.000 0.257 78 A C 1.101 178.689 177.584 0.008 0.000 1.095 78 A CA -0.156 51.888 52.037 0.011 0.000 0.791 78 A CB 0.310 19.318 19.000 0.014 0.000 1.029 78 A HN 0.427 nan 8.150 nan 0.000 0.489 79 E N 0.691 120.896 120.200 0.009 0.000 1.996 79 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 79 E C -0.035 176.571 176.600 0.010 0.000 1.002 79 E CA 1.384 57.789 56.400 0.009 0.000 0.840 79 E CB -0.015 29.690 29.700 0.009 0.000 0.786 79 E HN 0.843 nan 8.360 nan 0.000 0.469 80 D N -0.508 119.899 120.400 0.012 0.000 2.253 80 D HA 0.306 4.946 4.640 -0.001 0.000 0.249 80 D C -0.744 175.565 176.300 0.015 0.000 1.049 80 D CA -0.223 53.785 54.000 0.015 0.000 0.929 80 D CB 0.772 41.581 40.800 0.016 0.000 1.176 80 D HN -0.003 nan 8.370 nan 0.000 0.437 81 I N 2.344 122.925 120.570 0.018 0.000 2.478 81 I HA 0.217 4.387 4.170 -0.001 0.000 0.287 81 I C -0.732 175.398 176.117 0.022 0.000 1.042 81 I CA -0.477 60.833 61.300 0.017 0.000 1.067 81 I CB 2.074 40.082 38.000 0.012 0.000 1.233 81 I HN 0.300 nan 8.210 nan 0.000 0.431 82 T N 4.520 119.084 114.554 0.017 0.000 2.848 82 T HA 0.357 4.706 4.350 -0.001 0.000 0.285 82 T C 1.069 175.774 174.700 0.008 0.000 0.995 82 T CA -0.254 61.853 62.100 0.012 0.000 0.970 82 T CB 2.116 70.985 68.868 0.002 0.000 0.976 82 T HN 0.706 nan 8.240 nan 0.000 0.441 83 A N 2.960 125.783 122.820 0.004 0.000 1.929 83 A HA -0.163 4.157 4.320 -0.001 0.000 0.221 83 A C 2.527 180.112 177.584 0.002 0.000 1.211 83 A CA 2.664 54.703 52.037 0.003 0.000 0.657 83 A CB -1.259 17.731 19.000 -0.017 0.000 0.827 83 A HN 1.058 nan 8.150 nan 0.000 0.462 84 A N -0.472 122.342 122.820 -0.010 0.000 1.884 84 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 84 A C 2.081 179.667 177.584 0.003 0.000 1.197 84 A CA 2.176 54.208 52.037 -0.008 0.000 0.637 84 A CB -0.604 18.386 19.000 -0.016 0.000 0.827 84 A HN 0.595 nan 8.150 nan 0.000 0.450 85 K N -0.459 119.944 120.400 0.005 0.000 2.360 85 K HA 0.009 4.328 4.320 -0.001 0.000 0.201 85 K C 1.715 178.326 176.600 0.018 0.000 1.046 85 K CA 0.869 57.162 56.287 0.010 0.000 0.945 85 K CB -0.289 32.217 32.500 0.010 0.000 0.750 85 K HN 0.341 nan 8.250 nan 0.000 0.464 86 V N 1.157 121.084 119.914 0.021 0.000 2.332 86 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 86 V C 2.117 178.235 176.094 0.041 0.000 1.055 86 V CA 2.038 64.358 62.300 0.033 0.000 1.038 86 V CB -0.539 31.304 31.823 0.034 0.000 0.651 86 V HN 0.400 nan 8.190 nan 0.000 0.450 87 T N 0.302 114.875 114.554 0.032 0.000 2.622 87 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 87 T C 0.016 174.733 174.700 0.027 0.000 1.047 87 T CA 2.242 64.362 62.100 0.033 0.000 1.159 87 T CB -1.323 67.559 68.868 0.023 0.000 0.863 87 T HN 0.442 nan 8.240 nan 0.000 0.422 88 P HA -0.035 nan 4.420 nan 0.000 0.216 88 P C 1.671 178.972 177.300 0.001 0.000 1.153 88 P CA 1.017 64.118 63.100 0.002 0.000 0.858 88 P CB -0.283 31.417 31.700 0.000 0.000 0.789 89 L N -1.675 119.560 121.223 0.020 0.000 2.042 89 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 89 L C 2.012 178.921 176.870 0.066 0.000 1.076 89 L CA 1.422 56.284 54.840 0.036 0.000 0.749 89 L CB -0.693 41.396 42.059 0.049 0.000 0.893 89 L HN -0.025 nan 8.230 nan 0.000 0.432 90 L N -1.315 119.968 121.223 0.101 0.000 2.700 90 L HA 0.199 4.539 4.340 -0.001 0.000 0.234 90 L C 2.286 179.208 176.870 0.087 0.000 1.156 90 L CA -0.126 54.846 54.840 0.220 0.000 0.946 90 L CB -0.256 41.973 42.059 0.284 0.000 1.216 90 L HN 0.052 nan 8.230 nan 0.000 0.493 91 A N 1.586 124.392 122.820 -0.023 0.000 2.019 91 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 91 A C 2.388 179.871 177.584 -0.168 0.000 1.164 91 A CA 1.674 53.677 52.037 -0.056 0.000 0.644 91 A CB -0.312 18.659 19.000 -0.049 0.000 0.805 91 A HN 0.573 nan 8.150 nan 0.000 0.449 92 K N -0.881 119.290 120.400 -0.381 0.000 2.211 92 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 92 K C -0.411 175.837 176.600 -0.587 0.000 1.047 92 K CA 0.668 56.627 56.287 -0.546 0.000 0.935 92 K CB -0.495 31.591 32.500 -0.689 0.000 0.728 92 K HN 0.409 nan 8.250 nan 0.000 0.452 93 F N 2.955 122.904 119.950 -0.001 0.000 2.424 93 F HA 0.261 4.788 4.527 -0.001 0.000 0.356 93 F C 0.517 176.330 175.800 0.022 0.000 1.110 93 F CA -1.168 56.822 58.000 -0.016 0.000 1.161 93 F CB 0.777 39.757 39.000 -0.034 0.000 1.115 93 F HN -0.287 nan 8.300 nan 0.000 0.507 94 K N 2.807 123.307 120.400 0.167 0.000 2.298 94 K HA 0.451 4.771 4.320 -0.001 0.000 0.280 94 K C 0.792 177.475 176.600 0.138 0.000 1.032 94 K CA 0.363 56.712 56.287 0.105 0.000 0.958 94 K CB 0.935 33.461 32.500 0.043 0.000 0.978 94 K HN 0.901 nan 8.250 nan 0.000 0.472 95 G N 1.998 110.821 108.800 0.039 0.000 2.547 95 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.271 95 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.271 95 G C -0.232 174.677 174.900 0.014 0.000 1.209 95 G CA 0.268 45.325 45.100 -0.071 0.000 0.959 95 G HN 0.916 nan 8.290 nan 0.000 0.563 96 H N -0.379 118.699 119.070 0.014 0.000 2.820 96 H HA -0.186 4.370 4.556 -0.001 0.000 0.295 96 H C 2.124 177.462 175.328 0.018 0.000 1.187 96 H CA 1.476 57.530 56.048 0.011 0.000 1.144 96 H CB -1.168 28.594 29.762 0.000 0.000 1.354 96 H HN 0.685 nan 8.280 nan 0.000 0.395 97 R N 0.216 120.750 120.500 0.057 0.000 2.115 97 R HA -0.173 4.167 4.340 -0.001 0.000 0.239 97 R C 2.475 178.805 176.300 0.050 0.000 1.133 97 R CA 2.178 58.305 56.100 0.045 0.000 0.935 97 R CB -0.171 30.137 30.300 0.014 0.000 0.853 97 R HN 0.324 nan 8.270 nan 0.000 0.433 98 M N 0.046 119.675 119.600 0.049 0.000 2.073 98 M HA -0.215 4.264 4.480 -0.001 0.000 0.258 98 M C 2.618 178.951 176.300 0.055 0.000 1.070 98 M CA 1.982 57.310 55.300 0.048 0.000 1.103 98 M CB -0.557 32.073 32.600 0.051 0.000 1.321 98 M HN 0.290 nan 8.290 nan 0.000 0.405 99 A N 0.654 123.516 122.820 0.069 0.000 1.851 99 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 99 A C 2.133 179.747 177.584 0.050 0.000 1.195 99 A CA 2.098 54.168 52.037 0.054 0.000 0.622 99 A CB -0.732 18.306 19.000 0.064 0.000 0.831 99 A HN 0.438 nan 8.150 nan 0.000 0.444 100 K N -0.952 119.489 120.400 0.069 0.000 2.113 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 100 K C 2.076 178.714 176.600 0.065 0.000 1.047 100 K CA 1.163 57.490 56.287 0.067 0.000 0.928 100 K CB -0.500 32.052 32.500 0.086 0.000 0.716 100 K HN 0.514 nan 8.250 nan 0.000 0.446 101 G N 0.867 109.705 108.800 0.062 0.000 2.418 101 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 101 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 101 G C 1.579 176.552 174.900 0.121 0.000 1.158 101 G CA 0.987 46.130 45.100 0.071 0.000 0.771 101 G HN 0.375 nan 8.290 nan 0.000 0.545 102 A N 0.317 123.198 122.820 0.102 0.000 1.873 102 A HA 0.091 4.410 4.320 -0.001 0.000 0.215 102 A C 2.372 180.016 177.584 0.100 0.000 1.186 102 A CA 1.565 53.672 52.037 0.116 0.000 0.616 102 A CB -0.481 18.565 19.000 0.078 0.000 0.823 102 A HN 0.367 nan 8.150 nan 0.000 0.442 103 L N -0.093 121.166 121.223 0.060 0.000 2.046 103 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 103 L C 2.413 179.318 176.870 0.057 0.000 1.077 103 L CA 2.426 57.285 54.840 0.032 0.000 0.747 103 L CB -0.403 41.657 42.059 0.002 0.000 0.896 103 L HN 0.603 nan 8.230 nan 0.000 0.432 104 E N -0.815 119.436 120.200 0.085 0.000 2.077 104 E HA -0.298 4.052 4.350 -0.001 0.000 0.193 104 E C 2.257 178.944 176.600 0.145 0.000 0.989 104 E CA 1.665 58.123 56.400 0.097 0.000 0.800 104 E CB -0.185 29.577 29.700 0.104 0.000 0.746 104 E HN 0.539 nan 8.360 nan 0.000 0.452 105 M N 0.376 120.108 119.600 0.220 0.000 2.065 105 M HA -0.231 4.248 4.480 -0.001 0.000 0.259 105 M C 2.299 178.748 176.300 0.247 0.000 1.069 105 M CA 2.040 57.532 55.300 0.321 0.000 1.110 105 M CB -0.210 32.603 32.600 0.355 0.000 1.328 105 M HN 0.196 nan 8.290 nan 0.000 0.405 106 A N -0.369 122.537 122.820 0.143 0.000 1.917 106 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 106 A C 2.031 179.649 177.584 0.057 0.000 1.182 106 A CA 2.135 54.211 52.037 0.064 0.000 0.633 106 A CB -1.201 17.782 19.000 -0.028 0.000 0.819 106 A HN 0.463 nan 8.150 nan 0.000 0.448 107 V N -0.330 119.618 119.914 0.057 0.000 2.237 107 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 107 V C 2.434 178.575 176.094 0.079 0.000 1.046 107 V CA 1.899 64.227 62.300 0.047 0.000 1.007 107 V CB -0.989 30.853 31.823 0.031 0.000 0.638 107 V HN 0.580 nan 8.190 nan 0.000 0.445 108 L N 0.896 122.175 121.223 0.093 0.000 1.963 108 L HA -0.280 4.059 4.340 -0.001 0.000 0.220 108 L C 2.265 179.249 176.870 0.190 0.000 1.076 108 L CA 2.728 57.608 54.840 0.068 0.000 0.772 108 L CB -1.106 40.928 42.059 -0.043 0.000 0.892 108 L HN 0.449 nan 8.230 nan 0.000 0.435 109 D N -0.878 119.751 120.400 0.381 0.000 2.157 109 D HA -0.266 4.373 4.640 -0.001 0.000 0.191 109 D C 2.009 178.436 176.300 0.212 0.000 1.004 109 D CA 1.789 56.018 54.000 0.381 0.000 0.854 109 D CB -0.217 40.725 40.800 0.236 0.000 0.936 109 D HN 0.546 nan 8.370 nan 0.000 0.446 110 A N 0.457 123.362 122.820 0.141 0.000 1.841 110 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 110 A C 2.226 179.881 177.584 0.119 0.000 1.199 110 A CA 2.160 54.257 52.037 0.099 0.000 0.621 110 A CB -1.083 17.951 19.000 0.056 0.000 0.835 110 A HN 0.425 nan 8.150 nan 0.000 0.445 111 E N -0.391 119.884 120.200 0.126 0.000 2.108 111 E HA -0.235 4.115 4.350 -0.001 0.000 0.203 111 E C 1.982 178.739 176.600 0.261 0.000 1.022 111 E CA 1.617 58.123 56.400 0.176 0.000 0.823 111 E CB -0.228 29.534 29.700 0.104 0.000 0.744 111 E HN 0.600 nan 8.360 nan 0.000 0.456 112 L N -0.255 121.076 121.223 0.180 0.000 2.005 112 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 112 L C 2.800 179.780 176.870 0.183 0.000 1.072 112 L CA 1.330 56.275 54.840 0.175 0.000 0.744 112 L CB -0.537 41.620 42.059 0.163 0.000 0.895 112 L HN 0.141 nan 8.230 nan 0.000 0.433 113 R N -0.016 120.579 120.500 0.159 0.000 2.133 113 R HA -0.202 4.138 4.340 -0.001 0.000 0.247 113 R C 2.306 178.656 176.300 0.084 0.000 1.151 113 R CA 1.493 57.662 56.100 0.115 0.000 0.971 113 R CB -0.419 29.944 30.300 0.105 0.000 0.866 113 R HN 0.395 nan 8.270 nan 0.000 0.447 114 A N -0.128 122.742 122.820 0.084 0.000 2.015 114 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 114 A C 1.063 178.553 177.584 -0.156 0.000 1.163 114 A CA 1.337 53.359 52.037 -0.025 0.000 0.646 114 A CB -0.293 18.684 19.000 -0.037 0.000 0.806 114 A HN 0.367 nan 8.150 nan 0.000 0.448 115 H N -1.480 117.607 119.070 0.030 0.000 2.549 115 H HA 0.344 4.900 4.556 -0.001 0.000 0.279 115 H C -0.204 175.140 175.328 0.026 0.000 1.018 115 H CA 0.243 56.305 56.048 0.023 0.000 1.175 115 H CB 0.176 29.949 29.762 0.017 0.000 1.485 115 H HN 0.560 nan 8.280 nan 0.000 0.543 116 E N 0.540 120.806 120.200 0.109 0.000 2.297 116 E HA -0.255 4.094 4.350 -0.001 0.000 0.228 116 E C -0.101 176.555 176.600 0.094 0.000 1.213 116 E CA 0.201 56.650 56.400 0.082 0.000 0.712 116 E CB -0.585 29.145 29.700 0.050 0.000 1.202 116 E HN 0.429 nan 8.360 nan 0.000 0.376 117 R N 0.602 121.172 120.500 0.117 0.000 2.637 117 R HA 0.480 4.819 4.340 -0.001 0.000 0.291 117 R C -0.188 176.178 176.300 0.110 0.000 0.963 117 R CA -0.115 56.043 56.100 0.096 0.000 0.901 117 R CB 1.174 31.519 30.300 0.074 0.000 1.160 117 R HN 0.164 nan 8.270 nan 0.000 0.457 118 S N 2.534 118.293 115.700 0.100 0.000 2.617 118 S HA 0.188 4.657 4.470 -0.001 0.000 0.269 118 S C 0.912 175.619 174.600 0.177 0.000 1.292 118 S CA -0.660 57.623 58.200 0.139 0.000 1.010 118 S CB 0.626 63.887 63.200 0.101 0.000 0.944 118 S HN 0.539 nan 8.310 nan 0.000 0.536 119 F N 1.502 121.434 119.950 -0.030 0.000 2.069 119 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 119 F C 2.835 178.606 175.800 -0.048 0.000 1.113 119 F CA 1.469 59.431 58.000 -0.064 0.000 1.214 119 F CB -1.321 37.600 39.000 -0.131 0.000 0.978 119 F HN 0.804 nan 8.300 nan 0.000 0.474 120 A N -0.241 122.668 122.820 0.148 0.000 1.948 120 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 120 A C 2.421 180.021 177.584 0.026 0.000 1.177 120 A CA 2.142 54.215 52.037 0.061 0.000 0.636 120 A CB -1.384 17.648 19.000 0.053 0.000 0.815 120 A HN 0.364 nan 8.150 nan 0.000 0.449 121 A N -0.384 122.456 122.820 0.032 0.000 1.873 121 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 121 A C 1.993 179.570 177.584 -0.012 0.000 1.186 121 A CA 2.040 54.086 52.037 0.015 0.000 0.616 121 A CB -0.472 18.544 19.000 0.027 0.000 0.823 121 A HN 0.589 nan 8.150 nan 0.000 0.442 122 E N 0.261 120.440 120.200 -0.036 0.000 2.106 122 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 122 E C 1.721 178.274 176.600 -0.078 0.000 0.984 122 E CA 1.096 57.450 56.400 -0.078 0.000 0.806 122 E CB -0.370 29.242 29.700 -0.147 0.000 0.750 122 E HN 0.568 nan 8.360 nan 0.000 0.458 123 L N -0.798 120.380 121.223 -0.076 0.000 2.376 123 L HA 0.137 4.477 4.340 -0.001 0.000 0.219 123 L C 1.250 178.095 176.870 -0.042 0.000 1.133 123 L CA 0.592 55.396 54.840 -0.059 0.000 0.816 123 L CB -0.329 41.702 42.059 -0.046 0.000 0.933 123 L HN 0.491 nan 8.230 nan 0.000 0.449 124 G N 0.592 109.377 108.800 -0.025 0.000 2.207 124 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 124 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 124 G C 0.307 175.206 174.900 -0.001 0.000 1.053 124 G CA 0.317 45.412 45.100 -0.008 0.000 0.764 124 G HN 0.351 nan 8.290 nan 0.000 0.495 125 S N -1.208 114.491 115.700 -0.002 0.000 2.569 125 S HA 0.434 4.904 4.470 -0.001 0.000 0.274 125 S C 1.639 176.257 174.600 0.029 0.000 1.353 125 S CA 1.205 59.409 58.200 0.008 0.000 1.023 125 S CB 1.455 64.661 63.200 0.010 0.000 0.876 125 S HN 1.677 nan 8.310 nan 0.000 0.540 126 V N 0.842 120.782 119.914 0.043 0.000 3.426 126 V HA 0.491 4.611 4.120 -0.001 0.000 0.279 126 V C 0.575 176.702 176.094 0.056 0.000 1.544 126 V CA -0.438 61.894 62.300 0.053 0.000 1.017 126 V CB -0.645 31.220 31.823 0.071 0.000 0.821 126 V HN 0.717 nan 8.190 nan 0.000 0.432 127 R N 0.672 121.206 120.500 0.056 0.000 2.875 127 R HA 0.601 4.941 4.340 -0.001 0.000 0.251 127 R C -0.453 175.880 176.300 0.055 0.000 1.123 127 R CA -0.328 55.810 56.100 0.063 0.000 1.064 127 R CB 1.320 31.667 30.300 0.078 0.000 1.205 127 R HN 0.115 nan 8.270 nan 0.000 0.503 128 D N -0.924 119.514 120.400 0.063 0.000 2.498 128 D HA 0.080 4.719 4.640 -0.001 0.000 0.223 128 D C 0.014 176.361 176.300 0.079 0.000 1.125 128 D CA 0.466 54.502 54.000 0.059 0.000 0.835 128 D CB 0.911 41.737 40.800 0.043 0.000 1.086 128 D HN 0.323 nan 8.370 nan 0.000 0.510 129 S N 0.149 115.918 115.700 0.114 0.000 2.638 129 S HA 0.700 5.170 4.470 -0.001 0.000 0.274 129 S C -1.616 173.120 174.600 0.227 0.000 1.157 129 S CA -0.603 57.706 58.200 0.181 0.000 0.826 129 S CB 1.624 64.952 63.200 0.213 0.000 1.139 129 S HN 0.047 nan 8.310 nan 0.000 0.474 130 V N -0.586 119.444 119.914 0.193 0.000 2.932 130 V HA 0.811 4.930 4.120 -0.001 0.000 0.307 130 V C -3.123 172.746 176.094 -0.375 0.000 1.147 130 V CA -2.435 59.860 62.300 -0.009 0.000 0.951 130 V CB 1.646 33.459 31.823 -0.016 0.000 1.031 130 V HN 0.754 nan 8.190 nan 0.000 0.426 131 P HA 0.331 nan 4.420 nan 0.000 0.271 131 P C -0.549 176.610 177.300 -0.236 0.000 1.216 131 P CA 0.019 62.714 63.100 -0.676 0.000 0.771 131 P CB 0.631 32.121 31.700 -0.349 0.000 0.864 132 C N 3.333 122.554 119.300 -0.131 0.000 2.379 132 C HA 0.775 5.234 4.460 -0.001 0.000 0.323 132 C C 1.083 176.149 174.990 0.128 0.000 1.262 132 C CA -0.192 58.850 59.018 0.040 0.000 1.581 132 C CB 1.181 28.995 27.740 0.123 0.000 2.221 132 C HN 0.690 nan 8.230 nan 0.000 0.497 133 G N 0.767 109.587 108.800 0.034 0.000 2.705 133 G HA2 0.718 4.678 3.960 -0.001 0.000 0.299 133 G HA3 0.718 4.678 3.960 -0.001 0.000 0.299 133 G C -1.276 173.467 174.900 -0.261 0.000 1.315 133 G CA -0.391 44.672 45.100 -0.061 0.000 1.045 133 G HN 0.818 nan 8.290 nan 0.000 0.517 134 V N -0.871 118.789 119.914 -0.424 0.000 2.841 134 V HA 0.704 4.824 4.120 -0.001 0.000 0.310 134 V C -0.517 175.305 176.094 -0.452 0.000 1.090 134 V CA -0.720 61.156 62.300 -0.707 0.000 0.930 134 V CB 2.188 33.176 31.823 -1.391 0.000 1.014 134 V HN 0.875 nan 8.190 nan 0.000 0.425 135 S N 5.019 120.493 115.700 -0.378 0.000 2.410 135 S HA 0.644 5.113 4.470 -0.001 0.000 0.304 135 S C -0.759 173.803 174.600 -0.063 0.000 1.095 135 S CA -0.453 57.681 58.200 -0.111 0.000 1.089 135 S CB 0.632 63.863 63.200 0.053 0.000 0.968 135 S HN 0.736 nan 8.310 nan 0.000 0.480 136 V N 5.392 125.324 119.914 0.031 0.000 2.427 136 V HA 0.603 4.722 4.120 -0.001 0.000 0.286 136 V C 1.317 177.574 176.094 0.272 0.000 1.034 136 V CA -0.461 61.923 62.300 0.140 0.000 0.893 136 V CB 1.243 33.104 31.823 0.064 0.000 0.982 136 V HN 0.940 nan 8.190 nan 0.000 0.452 137 G N 3.657 112.655 108.800 0.331 0.000 2.553 137 G HA2 0.525 4.485 3.960 -0.001 0.000 0.278 137 G HA3 0.525 4.485 3.960 -0.001 0.000 0.278 137 G C -0.226 174.638 174.900 -0.060 0.000 1.349 137 G CA -0.775 44.255 45.100 -0.116 0.000 1.037 137 G HN 0.619 nan 8.290 nan 0.000 0.508 138 I N 0.876 121.268 120.570 -0.297 0.000 2.474 138 I HA 0.165 4.335 4.170 -0.001 0.000 0.287 138 I C 0.268 176.063 176.117 -0.536 0.000 1.048 138 I CA -0.320 60.662 61.300 -0.530 0.000 1.383 138 I CB 1.280 38.853 38.000 -0.711 0.000 1.412 138 I HN 0.137 nan 8.210 nan 0.000 0.531 139 M N 3.808 122.986 119.600 -0.704 0.000 2.753 139 M HA 0.270 4.750 4.480 -0.001 0.000 0.299 139 M C 0.694 176.612 176.300 -0.637 0.000 1.219 139 M CA -0.438 54.624 55.300 -0.397 0.000 0.900 139 M CB 0.882 33.521 32.600 0.065 0.000 1.628 139 M HN 0.442 nan 8.290 nan 0.000 0.502 140 D N 0.510 120.750 120.400 -0.265 0.000 2.271 140 D HA 0.040 4.679 4.640 -0.001 0.000 0.206 140 D C 0.390 176.666 176.300 -0.040 0.000 0.967 140 D CA 0.992 54.874 54.000 -0.197 0.000 0.867 140 D CB 0.723 41.462 40.800 -0.102 0.000 0.960 140 D HN 0.741 nan 8.370 nan 0.000 0.509 141 T N -2.838 111.770 114.554 0.089 0.000 2.903 141 T HA 0.437 4.786 4.350 -0.001 0.000 0.299 141 T C 1.242 176.157 174.700 0.360 0.000 1.093 141 T CA -0.716 61.516 62.100 0.221 0.000 1.002 141 T CB 1.469 70.409 68.868 0.119 0.000 1.127 141 T HN -0.228 nan 8.240 nan 0.000 0.488 142 I N 1.320 122.064 120.570 0.291 0.000 2.179 142 I HA 0.017 4.187 4.170 -0.001 0.000 0.242 142 I C -0.719 175.480 176.117 0.136 0.000 1.088 142 I CA 0.629 62.035 61.300 0.178 0.000 1.357 142 I CB -0.916 37.101 38.000 0.028 0.000 1.051 142 I HN 0.527 nan 8.210 nan 0.000 0.409 143 P HA -0.249 nan 4.420 nan 0.000 0.214 143 P C 1.551 178.915 177.300 0.108 0.000 1.163 143 P CA 1.580 64.728 63.100 0.081 0.000 0.889 143 P CB -0.163 31.571 31.700 0.057 0.000 0.790 144 Q N -0.625 119.245 119.800 0.116 0.000 2.029 144 Q HA -0.241 4.099 4.340 -0.001 0.000 0.209 144 Q C 2.168 178.257 176.000 0.149 0.000 0.999 144 Q CA 1.884 57.755 55.803 0.112 0.000 0.857 144 Q CB -0.891 27.905 28.738 0.097 0.000 0.926 144 Q HN 0.077 nan 8.270 nan 0.000 0.415 145 L N 0.600 121.955 121.223 0.220 0.000 1.978 145 L HA -0.268 4.071 4.340 -0.001 0.000 0.218 145 L C 2.328 179.323 176.870 0.208 0.000 1.075 145 L CA 1.861 56.853 54.840 0.254 0.000 0.767 145 L CB -0.573 41.705 42.059 0.364 0.000 0.890 145 L HN 0.355 nan 8.230 nan 0.000 0.434 146 L N -0.394 120.953 121.223 0.206 0.000 2.021 146 L HA -0.322 4.018 4.340 -0.001 0.000 0.215 146 L C 2.367 179.420 176.870 0.305 0.000 1.074 146 L CA 1.735 56.751 54.840 0.293 0.000 0.760 146 L CB -1.072 41.100 42.059 0.188 0.000 0.889 146 L HN 0.394 nan 8.230 nan 0.000 0.433 147 D N -0.314 120.197 120.400 0.184 0.000 2.106 147 D HA -0.170 4.470 4.640 -0.001 0.000 0.191 147 D C 2.296 178.651 176.300 0.093 0.000 0.997 147 D CA 1.583 55.664 54.000 0.135 0.000 0.834 147 D CB -0.512 40.333 40.800 0.075 0.000 0.956 147 D HN 0.154 nan 8.370 nan 0.000 0.448 148 V N 0.887 120.851 119.914 0.083 0.000 2.231 148 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 148 V C 2.739 178.880 176.094 0.078 0.000 1.054 148 V CA 1.449 63.781 62.300 0.054 0.000 1.015 148 V CB -0.904 30.992 31.823 0.120 0.000 0.638 148 V HN 0.051 nan 8.190 nan 0.000 0.444 149 V N 1.033 120.993 119.914 0.077 0.000 2.255 149 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 149 V C 2.730 178.654 176.094 -0.283 0.000 1.051 149 V CA 2.352 64.597 62.300 -0.092 0.000 1.018 149 V CB -1.732 29.943 31.823 -0.248 0.000 0.641 149 V HN 0.621 nan 8.190 nan 0.000 0.445 150 G N 0.248 108.873 108.800 -0.292 0.000 2.681 150 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.220 150 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.220 150 G C 1.645 176.502 174.900 -0.070 0.000 1.210 150 G CA 1.454 46.486 45.100 -0.114 0.000 0.783 150 G HN 0.635 nan 8.290 nan 0.000 0.609 151 G N -0.226 108.537 108.800 -0.062 0.000 2.491 151 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 151 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 151 G C 1.685 176.521 174.900 -0.108 0.000 1.180 151 G CA 1.133 46.158 45.100 -0.124 0.000 0.774 151 G HN 0.533 nan 8.290 nan 0.000 0.562 152 Y N 0.294 120.588 120.300 -0.010 0.000 2.274 152 Y HA 0.030 4.580 4.550 -0.001 0.000 0.290 152 Y C 2.810 178.776 175.900 0.110 0.000 1.145 152 Y CA 0.400 58.559 58.100 0.098 0.000 1.203 152 Y CB -0.102 38.361 38.460 0.005 0.000 0.984 152 Y HN 0.080 nan 8.280 nan 0.000 0.533 153 L N -0.231 121.054 121.223 0.104 0.000 2.046 153 L HA -0.267 4.072 4.340 -0.001 0.000 0.208 153 L C 1.771 178.653 176.870 0.021 0.000 1.077 153 L CA 1.316 56.159 54.840 0.005 0.000 0.747 153 L CB -0.422 41.524 42.059 -0.188 0.000 0.896 153 L HN 0.290 nan 8.230 nan 0.000 0.432 154 D N -0.155 120.252 120.400 0.012 0.000 2.144 154 D HA -0.164 4.476 4.640 -0.001 0.000 0.200 154 D C 1.960 178.251 176.300 -0.016 0.000 0.978 154 D CA 1.018 55.020 54.000 0.003 0.000 0.833 154 D CB -0.129 40.671 40.800 0.001 0.000 0.961 154 D HN 0.463 nan 8.370 nan 0.000 0.470 155 E N 0.058 120.252 120.200 -0.010 0.000 2.265 155 E HA 0.007 4.356 4.350 -0.001 0.000 0.196 155 E C 1.292 177.788 176.600 -0.172 0.000 0.996 155 E CA 0.831 57.183 56.400 -0.080 0.000 0.832 155 E CB 0.037 29.707 29.700 -0.050 0.000 0.756 155 E HN 0.345 nan 8.360 nan 0.000 0.491 156 G N 0.370 109.097 108.800 -0.123 0.000 2.159 156 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.170 156 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.170 156 G C -0.267 174.553 174.900 -0.134 0.000 1.007 156 G CA -0.513 44.514 45.100 -0.121 0.000 0.672 156 G HN 0.217 nan 8.290 nan 0.000 0.507 157 Y N 0.458 120.768 120.300 0.015 0.000 2.721 157 Y HA 0.175 4.724 4.550 -0.001 0.000 0.329 157 Y C 2.079 177.958 175.900 -0.036 0.000 1.211 157 Y CA 0.524 58.614 58.100 -0.017 0.000 1.512 157 Y CB 1.043 39.481 38.460 -0.037 0.000 1.249 157 Y HN -0.004 nan 8.280 nan 0.000 0.549 158 V N 3.077 123.059 119.914 0.113 0.000 2.719 158 V HA -0.091 4.029 4.120 -0.001 0.000 0.252 158 V C 0.842 176.938 176.094 0.004 0.000 1.065 158 V CA 1.305 63.628 62.300 0.038 0.000 1.086 158 V CB -0.512 31.314 31.823 0.004 0.000 0.700 158 V HN 0.698 nan 8.190 nan 0.000 0.467 159 R N -0.233 120.259 120.500 -0.014 0.000 2.740 159 R HA 0.541 4.880 4.340 -0.001 0.000 0.273 159 R C -1.999 174.236 176.300 -0.109 0.000 0.998 159 R CA -0.743 55.312 56.100 -0.076 0.000 0.900 159 R CB 2.108 32.327 30.300 -0.135 0.000 1.223 159 R HN 0.227 nan 8.270 nan 0.000 0.466 160 I N 2.662 123.163 120.570 -0.114 0.000 2.404 160 I HA 0.357 4.526 4.170 -0.001 0.000 0.293 160 I C -0.447 175.597 176.117 -0.121 0.000 0.992 160 I CA -0.689 60.534 61.300 -0.128 0.000 1.149 160 I CB 1.998 39.937 38.000 -0.103 0.000 1.315 160 I HN 0.505 nan 8.210 nan 0.000 0.446 161 K N 7.706 128.035 120.400 -0.118 0.000 2.463 161 K HA 0.597 4.916 4.320 -0.001 0.000 0.255 161 K C -1.857 174.744 176.600 0.001 0.000 0.942 161 K CA -0.552 55.697 56.287 -0.063 0.000 0.814 161 K CB 1.356 33.815 32.500 -0.069 0.000 1.122 161 K HN 0.600 nan 8.250 nan 0.000 0.425 162 L N 4.260 125.503 121.223 0.033 0.000 2.296 162 L HA 0.399 4.739 4.340 -0.001 0.000 0.286 162 L C -0.224 176.723 176.870 0.128 0.000 1.023 162 L CA -1.255 53.635 54.840 0.083 0.000 0.812 162 L CB 1.428 43.515 42.059 0.046 0.000 1.223 162 L HN 0.516 nan 8.230 nan 0.000 0.421 163 K N 4.758 125.252 120.400 0.156 0.000 2.379 163 K HA 0.415 4.734 4.320 -0.001 0.000 0.284 163 K C -0.256 176.498 176.600 0.257 0.000 1.044 163 K CA -0.001 56.364 56.287 0.129 0.000 0.974 163 K CB 0.759 33.236 32.500 -0.039 0.000 0.962 163 K HN 0.542 nan 8.250 nan 0.000 0.474 164 I N -2.153 118.564 120.570 0.245 0.000 3.133 164 I HA 0.636 4.806 4.170 -0.001 0.000 0.311 164 I C -0.208 176.090 176.117 0.302 0.000 1.072 164 I CA -0.810 60.697 61.300 0.344 0.000 1.015 164 I CB 2.260 40.413 38.000 0.255 0.000 1.233 164 I HN 0.480 nan 8.210 nan 0.000 0.473 165 E N 0.866 121.270 120.200 0.340 0.000 2.422 165 E HA 0.433 4.783 4.350 -0.001 0.000 0.280 165 E C -2.885 173.796 176.600 0.135 0.000 1.091 165 E CA -1.931 54.538 56.400 0.115 0.000 0.849 165 E CB 2.587 32.315 29.700 0.046 0.000 1.353 165 E HN 0.397 nan 8.360 nan 0.000 0.449 166 P HA 0.157 nan 4.420 nan 0.000 0.271 166 P C 0.273 177.619 177.300 0.078 0.000 1.220 166 P CA 1.112 64.176 63.100 -0.060 0.000 0.768 166 P CB 0.667 32.215 31.700 -0.254 0.000 0.848 167 G N 1.797 110.691 108.800 0.156 0.000 2.213 167 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.236 167 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.236 167 G C -0.267 174.800 174.900 0.278 0.000 0.991 167 G CA -0.353 44.844 45.100 0.160 0.000 0.629 167 G HN 0.585 nan 8.290 nan 0.000 0.517 168 W N 2.499 123.824 121.300 0.041 0.000 1.713 168 W HA 0.385 5.045 4.660 -0.001 0.000 0.303 168 W C -0.449 176.105 176.519 0.058 0.000 0.915 168 W CA 0.211 57.573 57.345 0.028 0.000 1.751 168 W CB 0.258 29.719 29.460 0.001 0.000 1.955 168 W HN 0.300 nan 8.180 nan 0.000 0.405 169 D N -0.163 120.246 120.400 0.015 0.000 3.112 169 D HA -0.006 4.634 4.640 -0.001 0.000 0.212 169 D C 1.837 178.014 176.300 -0.205 0.000 1.376 169 D CA -0.051 53.925 54.000 -0.040 0.000 1.411 169 D CB 0.213 41.036 40.800 0.038 0.000 0.965 169 D HN -0.111 nan 8.370 nan 0.000 0.192 170 V N 1.994 121.820 119.914 -0.147 0.000 2.222 170 V HA -0.287 3.833 4.120 -0.001 0.000 0.252 170 V C 2.483 178.363 176.094 -0.356 0.000 1.060 170 V CA 2.241 64.419 62.300 -0.202 0.000 1.027 170 V CB -0.709 31.085 31.823 -0.048 0.000 0.644 170 V HN 0.255 nan 8.190 nan 0.000 0.448 171 E N -0.124 119.907 120.200 -0.282 0.000 2.007 171 E HA -0.179 4.170 4.350 -0.001 0.000 0.203 171 E C 0.403 176.739 176.600 -0.440 0.000 1.020 171 E CA 2.090 58.304 56.400 -0.310 0.000 0.845 171 E CB -2.331 27.234 29.700 -0.226 0.000 0.779 171 E HN 0.508 nan 8.360 nan 0.000 0.466 172 P HA -0.168 nan 4.420 nan 0.000 0.219 172 P C 1.815 178.828 177.300 -0.479 0.000 1.153 172 P CA 1.354 63.997 63.100 -0.763 0.000 0.865 172 P CB -0.117 30.748 31.700 -1.391 0.000 0.788 173 V N -0.019 119.600 119.914 -0.492 0.000 2.346 173 V HA -0.151 3.969 4.120 -0.001 0.000 0.244 173 V C 2.937 178.671 176.094 -0.600 0.000 1.037 173 V CA 1.869 63.879 62.300 -0.483 0.000 1.029 173 V CB -1.128 30.379 31.823 -0.527 0.000 0.663 173 V HN 0.039 nan 8.190 nan 0.000 0.454 174 R N 0.796 120.838 120.500 -0.764 0.000 2.119 174 R HA -0.230 4.109 4.340 -0.001 0.000 0.246 174 R C 2.174 178.310 176.300 -0.272 0.000 1.146 174 R CA 2.026 57.761 56.100 -0.607 0.000 0.962 174 R CB -0.599 29.494 30.300 -0.345 0.000 0.863 174 R HN 0.469 nan 8.270 nan 0.000 0.442 175 A N 0.083 122.753 122.820 -0.250 0.000 1.841 175 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 175 A C 2.298 179.835 177.584 -0.079 0.000 1.199 175 A CA 1.972 53.918 52.037 -0.151 0.000 0.621 175 A CB -0.882 18.025 19.000 -0.155 0.000 0.835 175 A HN 0.226 nan 8.150 nan 0.000 0.445 176 V N -0.233 119.661 119.914 -0.034 0.000 2.594 176 V HA -0.192 3.927 4.120 -0.001 0.000 0.253 176 V C 2.671 178.847 176.094 0.136 0.000 1.069 176 V CA 2.189 64.580 62.300 0.153 0.000 1.082 176 V CB -0.930 30.980 31.823 0.146 0.000 0.680 176 V HN 0.462 nan 8.190 nan 0.000 0.469 177 R N 0.550 121.068 120.500 0.028 0.000 2.062 177 R HA -0.095 4.245 4.340 -0.001 0.000 0.229 177 R C 2.240 178.575 176.300 0.059 0.000 1.128 177 R CA 1.631 57.776 56.100 0.076 0.000 0.960 177 R CB -0.582 29.796 30.300 0.129 0.000 0.855 177 R HN 0.608 nan 8.270 nan 0.000 0.432 178 E N -0.661 119.546 120.200 0.013 0.000 2.110 178 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 178 E C 1.921 178.470 176.600 -0.085 0.000 0.988 178 E CA 1.414 57.804 56.400 -0.016 0.000 0.804 178 E CB 0.030 29.711 29.700 -0.032 0.000 0.745 178 E HN 0.129 nan 8.360 nan 0.000 0.458 179 R N -0.991 119.412 120.500 -0.162 0.000 2.105 179 R HA 0.045 4.385 4.340 -0.001 0.000 0.214 179 R C 1.391 177.384 176.300 -0.511 0.000 1.091 179 R CA 1.064 56.931 56.100 -0.388 0.000 1.007 179 R CB -0.171 29.766 30.300 -0.605 0.000 0.912 179 R HN 0.117 nan 8.270 nan 0.000 0.450 180 F N 0.250 120.202 119.950 0.002 0.000 2.776 180 F HA 0.422 4.949 4.527 -0.001 0.000 0.300 180 F C 1.028 176.837 175.800 0.014 0.000 1.116 180 F CA 0.588 58.593 58.000 0.010 0.000 1.375 180 F CB 0.959 39.966 39.000 0.013 0.000 1.109 180 F HN 0.361 nan 8.300 nan 0.000 0.585 181 G N 0.388 109.260 108.800 0.120 0.000 2.592 181 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.684 181 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.684 181 G C -0.474 174.483 174.900 0.095 0.000 1.291 181 G CA -0.434 44.721 45.100 0.092 0.000 0.891 181 G HN 0.026 nan 8.290 nan 0.000 0.544 182 D N -0.626 119.817 120.400 0.072 0.000 2.379 182 D HA 0.149 4.789 4.640 -0.001 0.000 0.208 182 D C 1.303 177.635 176.300 0.054 0.000 1.065 182 D CA 0.215 54.254 54.000 0.066 0.000 0.848 182 D CB 0.342 41.172 40.800 0.050 0.000 0.949 182 D HN 0.364 nan 8.370 nan 0.000 0.509 183 D N 0.067 120.500 120.400 0.055 0.000 2.339 183 D HA 0.029 4.669 4.640 -0.001 0.000 0.217 183 D C 0.324 176.649 176.300 0.041 0.000 1.050 183 D CA 0.128 54.154 54.000 0.043 0.000 0.856 183 D CB 1.372 42.195 40.800 0.037 0.000 0.922 183 D HN -0.010 nan 8.370 nan 0.000 0.518 184 V N 1.523 121.468 119.914 0.052 0.000 2.881 184 V HA 0.090 4.210 4.120 -0.001 0.000 0.303 184 V C 0.838 176.940 176.094 0.015 0.000 1.070 184 V CA -0.419 61.903 62.300 0.036 0.000 1.074 184 V CB 1.792 33.646 31.823 0.052 0.000 1.012 184 V HN 0.005 nan 8.190 nan 0.000 0.482 185 L N 4.778 125.996 121.223 -0.010 0.000 2.295 185 L HA 0.370 4.709 4.340 -0.001 0.000 0.288 185 L C -0.530 176.310 176.870 -0.050 0.000 1.079 185 L CA -0.076 54.744 54.840 -0.034 0.000 0.830 185 L CB 0.707 42.733 42.059 -0.055 0.000 1.200 185 L HN 0.445 nan 8.230 nan 0.000 0.438 186 L N 5.070 126.272 121.223 -0.035 0.000 2.365 186 L HA 0.498 4.838 4.340 -0.001 0.000 0.273 186 L C -0.451 176.395 176.870 -0.039 0.000 1.000 186 L CA 0.032 54.851 54.840 -0.036 0.000 0.819 186 L CB 1.940 43.996 42.059 -0.004 0.000 1.284 186 L HN 0.672 nan 8.230 nan 0.000 0.418 187 Q N 3.542 123.311 119.800 -0.052 0.000 2.511 187 Q HA 0.811 5.151 4.340 -0.001 0.000 0.289 187 Q C -1.670 174.328 176.000 -0.004 0.000 1.021 187 Q CA -1.037 54.746 55.803 -0.034 0.000 0.785 187 Q CB 2.253 30.937 28.738 -0.090 0.000 1.472 187 Q HN 0.469 nan 8.270 nan 0.000 0.411 188 V N -2.078 117.856 119.914 0.034 0.000 3.113 188 V HA 0.787 4.906 4.120 -0.001 0.000 0.316 188 V C -1.297 174.866 176.094 0.115 0.000 1.125 188 V CA -0.678 61.660 62.300 0.063 0.000 1.026 188 V CB 1.965 33.816 31.823 0.046 0.000 1.080 188 V HN 0.935 nan 8.190 nan 0.000 0.444 189 D N 0.605 121.091 120.400 0.143 0.000 2.478 189 D HA 0.647 5.287 4.640 -0.001 0.000 0.240 189 D C 0.300 176.714 176.300 0.190 0.000 1.364 189 D CA 0.237 54.347 54.000 0.182 0.000 0.987 189 D CB 1.653 42.579 40.800 0.211 0.000 1.328 189 D HN 0.898 nan 8.370 nan 0.000 0.584 190 A N 3.542 126.495 122.820 0.223 0.000 2.208 190 A HA 0.119 4.438 4.320 -0.001 0.000 0.209 190 A C 0.899 178.620 177.584 0.228 0.000 1.161 190 A CA 0.202 52.408 52.037 0.282 0.000 0.782 190 A CB -0.729 18.554 19.000 0.472 0.000 0.816 190 A HN 0.774 nan 8.150 nan 0.000 0.477 191 N N -0.232 118.606 118.700 0.230 0.000 2.699 191 N HA -0.223 4.516 4.740 -0.001 0.000 0.256 191 N C 0.457 176.093 175.510 0.209 0.000 0.993 191 N CA 1.286 54.492 53.050 0.260 0.000 0.759 191 N CB -1.502 37.184 38.487 0.332 0.000 0.906 191 N HN 1.043 nan 8.380 nan 0.000 0.541 192 T N -6.116 108.549 114.554 0.185 0.000 5.888 192 T HA -0.342 4.008 4.350 -0.001 0.000 0.275 192 T C 0.996 175.761 174.700 0.108 0.000 2.123 192 T CA 1.626 63.813 62.100 0.144 0.000 3.523 192 T CB -1.781 67.134 68.868 0.079 0.000 1.240 192 T HN 0.819 nan 8.240 nan 0.000 1.133 193 A N -0.485 122.394 122.820 0.099 0.000 2.172 193 A HA 0.445 4.765 4.320 -0.001 0.000 0.216 193 A C 0.730 178.153 177.584 -0.269 0.000 1.154 193 A CA 0.900 52.874 52.037 -0.105 0.000 0.701 193 A CB -0.363 18.497 19.000 -0.233 0.000 0.789 193 A HN 0.855 nan 8.150 nan 0.000 0.465 194 Y N -1.017 119.302 120.300 0.031 0.000 2.631 194 Y HA 0.545 5.095 4.550 -0.001 0.000 0.328 194 Y C 0.869 176.760 175.900 -0.015 0.000 1.118 194 Y CA -0.375 57.731 58.100 0.011 0.000 1.206 194 Y CB 1.043 39.511 38.460 0.014 0.000 1.337 194 Y HN 0.052 nan 8.280 nan 0.000 0.515 195 T N -1.701 112.947 114.554 0.157 0.000 2.924 195 T HA 0.296 4.645 4.350 -0.001 0.000 0.291 195 T C 0.361 175.083 174.700 0.038 0.000 1.045 195 T CA -0.797 61.336 62.100 0.055 0.000 1.015 195 T CB 1.250 70.134 68.868 0.027 0.000 1.103 195 T HN 0.569 nan 8.240 nan 0.000 0.496 196 L N 2.402 123.617 121.223 -0.013 0.000 2.189 196 L HA 0.174 4.513 4.340 -0.001 0.000 0.214 196 L C 2.354 179.224 176.870 0.000 0.000 1.097 196 L CA 2.563 57.387 54.840 -0.026 0.000 0.764 196 L CB -1.153 40.880 42.059 -0.042 0.000 0.900 196 L HN 0.990 nan 8.230 nan 0.000 0.436 197 G N -1.436 107.372 108.800 0.013 0.000 2.471 197 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.219 197 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.219 197 G C 1.014 175.937 174.900 0.039 0.000 1.125 197 G CA 0.686 45.799 45.100 0.020 0.000 0.775 197 G HN 0.471 nan 8.290 nan 0.000 0.548 198 D N 0.796 121.238 120.400 0.069 0.000 2.328 198 D HA 0.232 4.871 4.640 -0.001 0.000 0.226 198 D C 2.385 178.717 176.300 0.052 0.000 1.066 198 D CA 0.547 54.611 54.000 0.107 0.000 0.861 198 D CB 0.182 41.138 40.800 0.260 0.000 0.912 198 D HN 0.273 nan 8.370 nan 0.000 0.521 199 A N 2.198 125.028 122.820 0.017 0.000 1.903 199 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 199 A C -0.169 177.408 177.584 -0.013 0.000 1.191 199 A CA 1.391 53.420 52.037 -0.012 0.000 0.638 199 A CB -1.439 17.554 19.000 -0.011 0.000 0.823 199 A HN 0.198 nan 8.150 nan 0.000 0.451 200 P HA -0.185 nan 4.420 nan 0.000 0.215 200 P C 1.618 178.922 177.300 0.007 0.000 1.153 200 P CA 1.781 64.884 63.100 0.005 0.000 0.853 200 P CB -0.090 31.617 31.700 0.013 0.000 0.788 201 Q N -0.078 119.732 119.800 0.017 0.000 2.079 201 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 201 Q C 2.001 177.986 176.000 -0.026 0.000 0.974 201 Q CA 1.463 57.279 55.803 0.021 0.000 0.840 201 Q CB -1.129 27.652 28.738 0.073 0.000 0.898 201 Q HN 0.173 nan 8.270 nan 0.000 0.430 202 L N -0.273 120.900 121.223 -0.084 0.000 2.291 202 L HA 0.016 4.355 4.340 -0.001 0.000 0.214 202 L C 2.300 179.138 176.870 -0.054 0.000 1.120 202 L CA 0.669 55.428 54.840 -0.134 0.000 0.799 202 L CB -0.638 41.295 42.059 -0.211 0.000 0.925 202 L HN 0.264 nan 8.230 nan 0.000 0.446 203 A N 0.097 122.899 122.820 -0.030 0.000 2.015 203 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 203 A C 2.333 179.917 177.584 -0.000 0.000 1.163 203 A CA 0.918 52.945 52.037 -0.015 0.000 0.646 203 A CB -0.433 18.559 19.000 -0.013 0.000 0.806 203 A HN 0.292 nan 8.150 nan 0.000 0.448 204 R N -0.794 119.716 120.500 0.017 0.000 2.341 204 R HA 0.016 4.355 4.340 -0.001 0.000 0.213 204 R C 0.886 177.272 176.300 0.145 0.000 1.082 204 R CA 0.738 56.873 56.100 0.058 0.000 1.017 204 R CB -0.284 30.055 30.300 0.066 0.000 0.860 204 R HN 0.530 nan 8.270 nan 0.000 0.473 205 L N -0.466 120.829 121.223 0.121 0.000 2.607 205 L HA 0.046 4.385 4.340 -0.001 0.000 0.228 205 L C 0.918 177.878 176.870 0.150 0.000 1.123 205 L CA -0.098 54.896 54.840 0.257 0.000 0.890 205 L CB 0.157 42.299 42.059 0.139 0.000 1.103 205 L HN -0.037 nan 8.230 nan 0.000 0.468 206 D N 1.131 121.537 120.400 0.011 0.000 2.158 206 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 206 D C -0.599 175.618 176.300 -0.139 0.000 0.995 206 D CA 1.380 55.350 54.000 -0.049 0.000 0.846 206 D CB -1.141 39.624 40.800 -0.058 0.000 0.941 206 D HN 0.303 nan 8.370 nan 0.000 0.456 207 P HA -0.002 nan 4.420 nan 0.000 0.236 207 P C 0.745 177.634 177.300 -0.685 0.000 1.177 207 P CA 0.551 63.316 63.100 -0.559 0.000 0.773 207 P CB -0.197 31.037 31.700 -0.776 0.000 0.878 208 F N -0.739 119.197 119.950 -0.023 0.000 2.765 208 F HA 0.391 4.917 4.527 -0.001 0.000 0.302 208 F C 1.674 177.465 175.800 -0.016 0.000 1.111 208 F CA 0.224 58.211 58.000 -0.021 0.000 1.359 208 F CB -0.817 38.166 39.000 -0.028 0.000 1.097 208 F HN -0.066 nan 8.300 nan 0.000 0.577 209 G N 1.680 110.515 108.800 0.057 0.000 2.283 209 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.280 209 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.280 209 G C 0.172 175.104 174.900 0.053 0.000 1.029 209 G CA -0.172 44.952 45.100 0.040 0.000 0.840 209 G HN 0.328 nan 8.290 nan 0.000 0.505 210 L N -0.987 120.278 121.223 0.071 0.000 2.483 210 L HA 0.233 4.573 4.340 -0.001 0.000 0.276 210 L C 2.180 179.064 176.870 0.022 0.000 1.213 210 L CA -0.500 54.368 54.840 0.047 0.000 0.843 210 L CB 0.421 42.512 42.059 0.053 0.000 1.107 210 L HN 0.113 nan 8.230 nan 0.000 0.487 211 L N 2.998 124.221 121.223 -0.000 0.000 2.240 211 L HA 0.056 4.395 4.340 -0.001 0.000 0.211 211 L C 0.017 176.894 176.870 0.012 0.000 1.106 211 L CA 0.580 55.415 54.840 -0.008 0.000 0.793 211 L CB -0.282 41.747 42.059 -0.050 0.000 0.927 211 L HN 0.568 nan 8.230 nan 0.000 0.446 212 L N -3.686 117.550 121.223 0.022 0.000 3.075 212 L HA 0.567 4.907 4.340 -0.001 0.000 0.274 212 L C -1.282 175.628 176.870 0.067 0.000 1.006 212 L CA -0.853 54.021 54.840 0.057 0.000 0.972 212 L CB 1.716 43.836 42.059 0.102 0.000 1.515 212 L HN -0.171 nan 8.230 nan 0.000 0.402 213 I N 0.568 121.189 120.570 0.085 0.000 2.439 213 I HA 0.510 4.680 4.170 -0.001 0.000 0.283 213 I C -0.701 175.493 176.117 0.128 0.000 1.023 213 I CA 0.116 61.469 61.300 0.088 0.000 1.100 213 I CB 1.549 39.579 38.000 0.050 0.000 1.238 213 I HN 0.791 nan 8.210 nan 0.000 0.445 214 E N 5.624 125.920 120.200 0.161 0.000 2.152 214 E HA 0.171 4.521 4.350 -0.001 0.000 0.285 214 E C -0.324 176.382 176.600 0.177 0.000 1.043 214 E CA -0.398 56.114 56.400 0.187 0.000 0.839 214 E CB 0.709 30.563 29.700 0.256 0.000 1.069 214 E HN 0.624 nan 8.360 nan 0.000 0.399 215 Q N 3.431 123.320 119.800 0.149 0.000 2.431 215 Q HA -0.173 4.167 4.340 -0.001 0.000 0.344 215 Q C -2.033 174.141 176.000 0.290 0.000 1.384 215 Q CA 0.430 56.349 55.803 0.193 0.000 0.984 215 Q CB -0.395 28.429 28.738 0.143 0.000 1.204 215 Q HN 0.499 nan 8.270 nan 0.000 0.392 216 P HA -0.152 nan 4.420 nan 0.000 0.216 216 P C 0.198 177.652 177.300 0.256 0.000 1.150 216 P CA 1.445 64.694 63.100 0.248 0.000 0.837 216 P CB 0.118 31.884 31.700 0.111 0.000 0.786 217 L N -0.924 120.426 121.223 0.212 0.000 2.331 217 L HA 0.403 4.743 4.340 -0.001 0.000 0.268 217 L C 0.859 177.838 176.870 0.181 0.000 1.015 217 L CA -1.602 53.261 54.840 0.037 0.000 0.807 217 L CB 0.282 42.140 42.059 -0.336 0.000 1.293 217 L HN -0.111 nan 8.230 nan 0.000 0.451 218 E N -0.130 120.121 120.200 0.086 0.000 2.459 218 E HA -0.125 4.225 4.350 -0.001 0.000 0.264 218 E C 0.516 177.186 176.600 0.116 0.000 1.055 218 E CA -0.088 56.357 56.400 0.075 0.000 0.957 218 E CB 0.804 30.518 29.700 0.022 0.000 0.952 218 E HN 0.738 nan 8.360 nan 0.000 0.448 219 E N 1.704 121.920 120.200 0.027 0.000 2.108 219 E HA -0.325 4.024 4.350 -0.001 0.000 0.203 219 E C 1.216 177.817 176.600 0.002 0.000 1.022 219 E CA 2.300 58.686 56.400 -0.022 0.000 0.823 219 E CB 0.079 29.723 29.700 -0.093 0.000 0.744 219 E HN 0.652 nan 8.360 nan 0.000 0.456 220 E N 0.335 120.540 120.200 0.008 0.000 2.435 220 E HA -0.031 4.318 4.350 -0.001 0.000 0.195 220 E C -0.027 176.597 176.600 0.040 0.000 1.029 220 E CA 0.456 56.861 56.400 0.008 0.000 0.865 220 E CB 0.192 29.888 29.700 -0.007 0.000 0.833 220 E HN 0.096 nan 8.360 nan 0.000 0.510 221 D N 0.229 120.679 120.400 0.084 0.000 2.563 221 D HA 0.055 4.694 4.640 -0.001 0.000 0.222 221 D C 0.647 177.079 176.300 0.219 0.000 1.145 221 D CA -0.054 54.001 54.000 0.091 0.000 1.001 221 D CB 0.434 41.241 40.800 0.012 0.000 1.049 221 D HN -0.152 nan 8.370 nan 0.000 0.515 222 V N 2.492 122.494 119.914 0.146 0.000 2.283 222 V HA -0.175 3.944 4.120 -0.001 0.000 0.243 222 V C 2.518 178.688 176.094 0.125 0.000 1.039 222 V CA 1.029 63.417 62.300 0.147 0.000 1.016 222 V CB -0.350 31.497 31.823 0.041 0.000 0.650 222 V HN 0.539 nan 8.190 nan 0.000 0.449 223 L N 0.477 121.738 121.223 0.062 0.000 2.127 223 L HA -0.112 4.228 4.340 -0.001 0.000 0.211 223 L C 2.579 179.466 176.870 0.029 0.000 1.089 223 L CA 1.600 56.462 54.840 0.036 0.000 0.757 223 L CB -1.152 40.916 42.059 0.016 0.000 0.899 223 L HN 0.501 nan 8.230 nan 0.000 0.434 224 G N -0.875 107.932 108.800 0.012 0.000 2.421 224 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 224 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 224 G C 1.157 176.007 174.900 -0.083 0.000 1.171 224 G CA 0.754 45.817 45.100 -0.061 0.000 0.775 224 G HN 0.399 nan 8.290 nan 0.000 0.543 225 H N 0.801 119.873 119.070 0.003 0.000 2.319 225 H HA 0.093 4.649 4.556 -0.001 0.000 0.299 225 H C 2.897 178.225 175.328 -0.001 0.000 1.092 225 H CA 1.528 57.578 56.048 0.004 0.000 1.302 225 H CB -0.159 29.605 29.762 0.002 0.000 1.373 225 H HN 0.401 nan 8.280 nan 0.000 0.497 226 A N 0.922 123.812 122.820 0.117 0.000 1.908 226 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 226 A C 2.253 179.857 177.584 0.033 0.000 1.181 226 A CA 1.826 53.898 52.037 0.059 0.000 0.627 226 A CB -0.281 18.742 19.000 0.037 0.000 0.818 226 A HN 0.305 nan 8.150 nan 0.000 0.445 227 E N -0.409 119.802 120.200 0.019 0.000 2.051 227 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 227 E C 2.006 178.606 176.600 0.000 0.000 0.991 227 E CA 1.307 57.709 56.400 0.003 0.000 0.799 227 E CB -0.571 29.124 29.700 -0.009 0.000 0.748 227 E HN 0.472 nan 8.360 nan 0.000 0.449 228 L N 1.016 122.235 121.223 -0.007 0.000 2.013 228 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 228 L C 2.180 179.055 176.870 0.009 0.000 1.073 228 L CA 2.569 57.401 54.840 -0.013 0.000 0.753 228 L CB -1.026 41.005 42.059 -0.045 0.000 0.890 228 L HN 0.084 nan 8.230 nan 0.000 0.432 229 A N -0.834 122.004 122.820 0.031 0.000 2.076 229 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 229 A C 2.388 179.981 177.584 0.016 0.000 1.160 229 A CA 1.738 53.793 52.037 0.031 0.000 0.653 229 A CB -0.630 18.395 19.000 0.042 0.000 0.801 229 A HN 0.567 nan 8.150 nan 0.000 0.455 230 R N -1.364 119.142 120.500 0.011 0.000 2.275 230 R HA 0.127 4.467 4.340 -0.001 0.000 0.199 230 R C 1.639 177.939 176.300 -0.000 0.000 0.989 230 R CA 0.561 56.664 56.100 0.005 0.000 1.016 230 R CB 0.034 30.336 30.300 0.003 0.000 0.918 230 R HN 0.424 nan 8.270 nan 0.000 0.473 231 R N 0.128 120.627 120.500 -0.002 0.000 2.437 231 R HA 0.249 4.589 4.340 -0.001 0.000 0.257 231 R C 0.216 176.511 176.300 -0.009 0.000 0.927 231 R CA 0.130 56.226 56.100 -0.006 0.000 1.078 231 R CB 0.626 30.921 30.300 -0.008 0.000 1.161 231 R HN 0.151 nan 8.270 nan 0.000 0.529 232 I N -4.020 116.546 120.570 -0.006 0.000 2.969 232 I HA 0.320 4.490 4.170 -0.001 0.000 0.307 232 I C 0.340 176.454 176.117 -0.004 0.000 1.149 232 I CA -1.043 60.252 61.300 -0.008 0.000 1.008 232 I CB 2.320 40.313 38.000 -0.012 0.000 1.232 232 I HN -0.245 nan 8.210 nan 0.000 0.435 233 Q N 0.796 120.591 119.800 -0.007 0.000 2.212 233 Q HA 0.089 4.429 4.340 -0.001 0.000 0.199 233 Q C 0.094 176.096 176.000 0.003 0.000 0.950 233 Q CA 0.857 56.656 55.803 -0.006 0.000 0.863 233 Q CB 0.323 29.050 28.738 -0.019 0.000 0.944 233 Q HN 0.789 nan 8.270 nan 0.000 0.465 234 T N 3.554 118.113 114.554 0.008 0.000 2.853 234 T HA 0.133 4.483 4.350 -0.001 0.000 0.298 234 T C -2.443 172.273 174.700 0.027 0.000 0.978 234 T CA -1.090 61.022 62.100 0.020 0.000 1.152 234 T CB 0.734 69.617 68.868 0.024 0.000 0.914 234 T HN 0.017 nan 8.240 nan 0.000 0.539 235 P HA 0.135 nan 4.420 nan 0.000 0.268 235 P C -0.085 177.249 177.300 0.057 0.000 1.204 235 P CA -0.236 62.888 63.100 0.040 0.000 0.768 235 P CB 0.333 32.057 31.700 0.040 0.000 0.842 236 I N 2.620 123.224 120.570 0.057 0.000 2.395 236 I HA 0.178 4.347 4.170 -0.001 0.000 0.289 236 I C 0.551 176.703 176.117 0.059 0.000 1.023 236 I CA -0.091 61.251 61.300 0.070 0.000 1.350 236 I CB 0.808 38.860 38.000 0.085 0.000 1.409 236 I HN 0.364 nan 8.210 nan 0.000 0.507 237 C N 7.988 127.331 119.300 0.072 0.000 2.441 237 C HA 0.625 5.085 4.460 -0.001 0.000 0.318 237 C C -0.332 174.658 174.990 0.001 0.000 1.222 237 C CA -0.503 58.560 59.018 0.075 0.000 1.474 237 C CB 0.564 28.427 27.740 0.206 0.000 2.125 237 C HN 0.719 nan 8.230 nan 0.000 0.479 238 L N 5.139 126.316 121.223 -0.076 0.000 2.334 238 L HA 0.478 4.818 4.340 -0.001 0.000 0.276 238 L C 0.243 177.047 176.870 -0.110 0.000 1.014 238 L CA -0.111 54.642 54.840 -0.145 0.000 0.815 238 L CB 1.849 43.774 42.059 -0.223 0.000 1.268 238 L HN 0.784 nan 8.230 nan 0.000 0.428 239 D N 0.628 120.987 120.400 -0.067 0.000 3.136 239 D HA -0.032 4.608 4.640 -0.001 0.000 0.254 239 D C 1.416 177.708 176.300 -0.014 0.000 1.563 239 D CA 0.419 54.401 54.000 -0.030 0.000 1.225 239 D CB 0.333 41.182 40.800 0.081 0.000 1.079 239 D HN 0.486 nan 8.370 nan 0.000 0.314 240 E N 0.372 120.561 120.200 -0.018 0.000 2.086 240 E HA -0.136 4.214 4.350 -0.001 0.000 0.200 240 E C 2.145 178.667 176.600 -0.130 0.000 1.012 240 E CA 1.907 58.208 56.400 -0.165 0.000 0.812 240 E CB -0.264 29.255 29.700 -0.303 0.000 0.743 240 E HN 0.145 nan 8.360 nan 0.000 0.453 241 S N -0.131 115.499 115.700 -0.117 0.000 2.442 241 S HA -0.055 4.414 4.470 -0.001 0.000 0.236 241 S C 0.667 175.209 174.600 -0.097 0.000 1.007 241 S CA 0.442 58.576 58.200 -0.110 0.000 0.965 241 S CB 0.030 63.145 63.200 -0.142 0.000 0.773 241 S HN 0.138 nan 8.310 nan 0.000 0.504 242 I N 3.241 123.755 120.570 -0.094 0.000 2.260 242 I HA 0.093 4.263 4.170 -0.001 0.000 0.297 242 I C 1.148 177.228 176.117 -0.063 0.000 1.143 242 I CA -0.081 61.168 61.300 -0.085 0.000 1.271 242 I CB 0.087 38.027 38.000 -0.101 0.000 1.461 242 I HN 0.066 nan 8.210 nan 0.000 0.530 243 V N 2.812 122.692 119.914 -0.056 0.000 3.590 243 V HA 0.253 4.372 4.120 -0.001 0.000 0.265 243 V C 0.724 176.797 176.094 -0.036 0.000 1.239 243 V CA 0.551 62.826 62.300 -0.042 0.000 1.117 243 V CB -0.310 31.487 31.823 -0.043 0.000 0.818 243 V HN 0.704 nan 8.190 nan 0.000 0.451 244 S N -1.961 113.715 115.700 -0.040 0.000 2.611 244 S HA 0.775 5.245 4.470 -0.001 0.000 0.268 244 S C 0.643 175.223 174.600 -0.034 0.000 1.156 244 S CA -0.012 58.169 58.200 -0.031 0.000 0.817 244 S CB 1.106 64.292 63.200 -0.024 0.000 1.122 244 S HN 0.916 nan 8.310 nan 0.000 0.466 245 A N 1.253 124.060 122.820 -0.021 0.000 1.902 245 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 245 A C 2.141 179.709 177.584 -0.026 0.000 1.181 245 A CA 1.827 53.853 52.037 -0.018 0.000 0.623 245 A CB -0.984 18.017 19.000 0.001 0.000 0.818 245 A HN 0.889 nan 8.150 nan 0.000 0.443 246 R N -0.317 120.170 120.500 -0.022 0.000 2.083 246 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 246 R C 2.309 178.583 176.300 -0.045 0.000 1.137 246 R CA 1.642 57.726 56.100 -0.027 0.000 0.951 246 R CB -0.482 29.805 30.300 -0.021 0.000 0.851 246 R HN 0.443 nan 8.270 nan 0.000 0.434 247 A N 0.737 123.529 122.820 -0.047 0.000 1.873 247 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 247 A C 2.409 179.947 177.584 -0.077 0.000 1.193 247 A CA 2.076 54.078 52.037 -0.058 0.000 0.629 247 A CB -1.120 17.845 19.000 -0.058 0.000 0.826 247 A HN 0.582 nan 8.150 nan 0.000 0.447 248 A N -0.252 122.520 122.820 -0.081 0.000 1.865 248 A HA 0.078 4.397 4.320 -0.001 0.000 0.217 248 A C 2.579 180.078 177.584 -0.140 0.000 1.191 248 A CA 2.658 54.633 52.037 -0.104 0.000 0.623 248 A CB -1.272 17.674 19.000 -0.091 0.000 0.826 248 A HN 1.248 nan 8.150 nan 0.000 0.444 249 A N -0.054 122.688 122.820 -0.129 0.000 1.892 249 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 249 A C 1.810 179.279 177.584 -0.191 0.000 1.188 249 A CA 2.219 54.140 52.037 -0.194 0.000 0.631 249 A CB -0.827 18.125 19.000 -0.079 0.000 0.822 249 A HN 0.489 nan 8.150 nan 0.000 0.447 250 D N -0.125 120.208 120.400 -0.113 0.000 2.092 250 D HA -0.088 4.552 4.640 -0.001 0.000 0.193 250 D C 2.272 178.516 176.300 -0.093 0.000 0.994 250 D CA 1.805 55.753 54.000 -0.086 0.000 0.828 250 D CB -0.560 40.206 40.800 -0.058 0.000 0.963 250 D HN 0.427 nan 8.370 nan 0.000 0.450 251 A N 0.405 123.165 122.820 -0.099 0.000 1.940 251 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 251 A C 2.399 179.922 177.584 -0.101 0.000 1.176 251 A CA 0.979 52.962 52.037 -0.091 0.000 0.631 251 A CB -0.705 18.234 19.000 -0.102 0.000 0.814 251 A HN 0.224 nan 8.150 nan 0.000 0.446 252 I N -0.768 119.709 120.570 -0.154 0.000 2.163 252 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 252 I C 2.516 178.547 176.117 -0.142 0.000 1.081 252 I CA 1.568 62.761 61.300 -0.178 0.000 1.353 252 I CB -0.305 37.497 38.000 -0.330 0.000 1.054 252 I HN 0.278 nan 8.210 nan 0.000 0.407 253 K N 0.665 120.967 120.400 -0.164 0.000 2.113 253 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 253 K C 1.800 178.371 176.600 -0.050 0.000 1.047 253 K CA 1.368 57.599 56.287 -0.094 0.000 0.928 253 K CB -0.168 32.283 32.500 -0.082 0.000 0.716 253 K HN 0.338 nan 8.250 nan 0.000 0.446 254 L N -0.269 120.925 121.223 -0.049 0.000 2.591 254 L HA 0.103 4.442 4.340 -0.001 0.000 0.228 254 L C 0.938 177.798 176.870 -0.016 0.000 1.133 254 L CA 0.210 55.035 54.840 -0.025 0.000 0.880 254 L CB 0.004 42.051 42.059 -0.020 0.000 1.033 254 L HN 0.368 nan 8.230 nan 0.000 0.450 255 G N 0.435 109.221 108.800 -0.024 0.000 2.198 255 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 255 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 255 G C 0.798 175.699 174.900 0.001 0.000 1.025 255 G CA 0.432 45.526 45.100 -0.011 0.000 0.769 255 G HN 0.489 nan 8.290 nan 0.000 0.507 256 A N -1.603 121.213 122.820 -0.006 0.000 2.220 256 A HA 0.701 5.021 4.320 -0.001 0.000 0.211 256 A C 0.950 178.534 177.584 -0.001 0.000 1.176 256 A CA 1.270 53.320 52.037 0.021 0.000 0.834 256 A CB 0.711 19.728 19.000 0.028 0.000 0.868 256 A HN 1.585 nan 8.150 nan 0.000 0.488 257 V N -1.146 118.751 119.914 -0.029 0.000 3.087 257 V HA 0.369 4.489 4.120 -0.001 0.000 0.306 257 V C -0.319 175.762 176.094 -0.022 0.000 1.187 257 V CA -0.415 61.862 62.300 -0.037 0.000 0.999 257 V CB 2.117 33.894 31.823 -0.078 0.000 1.049 257 V HN 0.458 nan 8.190 nan 0.000 0.431 258 Q N 3.262 123.062 119.800 -0.001 0.000 2.369 258 Q HA 0.502 4.841 4.340 -0.001 0.000 0.254 258 Q C -0.570 175.441 176.000 0.018 0.000 0.858 258 Q CA 0.378 56.187 55.803 0.010 0.000 0.961 258 Q CB 1.577 30.329 28.738 0.023 0.000 1.119 258 Q HN 0.687 nan 8.270 nan 0.000 0.538 259 I N 0.315 120.906 120.570 0.034 0.000 2.686 259 I HA 0.327 4.497 4.170 -0.001 0.000 0.295 259 I C -1.109 175.023 176.117 0.025 0.000 1.114 259 I CA -0.980 60.360 61.300 0.067 0.000 1.038 259 I CB 2.727 40.831 38.000 0.172 0.000 1.238 259 I HN -0.289 nan 8.210 nan 0.000 0.420 260 V N 4.193 124.079 119.914 -0.046 0.000 2.555 260 V HA 0.414 4.533 4.120 -0.001 0.000 0.302 260 V C -0.362 175.492 176.094 -0.400 0.000 1.038 260 V CA -0.778 61.420 62.300 -0.170 0.000 0.887 260 V CB 2.043 33.766 31.823 -0.166 0.000 0.991 260 V HN 0.728 nan 8.190 nan 0.000 0.434 261 N N 4.954 123.342 118.700 -0.520 0.000 2.419 261 N HA 0.358 5.098 4.740 -0.001 0.000 0.264 261 N C -0.886 174.335 175.510 -0.482 0.000 1.031 261 N CA -0.269 52.246 53.050 -0.892 0.000 0.951 261 N CB 0.957 38.925 38.487 -0.866 0.000 1.101 261 N HN 0.619 nan 8.380 nan 0.000 0.488 262 I N 3.022 123.357 120.570 -0.390 0.000 2.312 262 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 262 I C 0.357 176.410 176.117 -0.108 0.000 1.008 262 I CA -0.540 60.665 61.300 -0.158 0.000 1.226 262 I CB 0.968 38.962 38.000 -0.010 0.000 1.371 262 I HN 0.266 nan 8.210 nan 0.000 0.468 263 K N 8.215 128.550 120.400 -0.109 0.000 2.464 263 K HA 0.313 4.632 4.320 -0.001 0.000 0.252 263 K C -1.839 174.680 176.600 -0.136 0.000 1.000 263 K CA -1.601 54.624 56.287 -0.103 0.000 0.951 263 K CB 1.949 34.405 32.500 -0.074 0.000 1.183 263 K HN 0.222 nan 8.250 nan 0.000 0.445 264 P HA -0.188 nan 4.420 nan 0.000 0.216 264 P C 1.189 178.310 177.300 -0.297 0.000 1.153 264 P CA 1.163 64.011 63.100 -0.421 0.000 0.858 264 P CB 0.308 31.346 31.700 -1.103 0.000 0.789 265 G N -0.257 108.424 108.800 -0.198 0.000 2.394 265 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 265 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 265 G C 1.787 176.667 174.900 -0.033 0.000 1.165 265 G CA 0.395 45.446 45.100 -0.082 0.000 0.784 265 G HN 0.199 nan 8.290 nan 0.000 0.535 266 R N 0.399 120.887 120.500 -0.020 0.000 2.105 266 R HA -0.099 4.241 4.340 -0.001 0.000 0.239 266 R C 2.567 178.867 176.300 0.000 0.000 1.135 266 R CA 1.957 58.078 56.100 0.035 0.000 0.967 266 R CB -0.270 30.077 30.300 0.078 0.000 0.861 266 R HN 0.425 nan 8.270 nan 0.000 0.442 267 V N -3.662 116.232 119.914 -0.034 0.000 3.608 267 V HA 0.358 4.477 4.120 -0.001 0.000 0.269 267 V C 0.945 177.024 176.094 -0.025 0.000 1.245 267 V CA 0.814 63.093 62.300 -0.035 0.000 1.138 267 V CB 0.402 32.197 31.823 -0.046 0.000 0.841 267 V HN 0.448 nan 8.190 nan 0.000 0.451 268 G N -1.387 107.398 108.800 -0.024 0.000 2.135 268 G HA2 0.371 4.330 3.960 -0.001 0.000 0.183 268 G HA3 0.371 4.330 3.960 -0.001 0.000 0.183 268 G C 0.691 175.592 174.900 0.002 0.000 1.004 268 G CA -0.181 44.919 45.100 0.000 0.000 0.677 268 G HN 2.276 nan 8.290 nan 0.000 0.512 269 G N -2.469 106.306 108.800 -0.042 0.000 2.326 269 G HA2 0.358 4.318 3.960 -0.001 0.000 0.413 269 G HA3 0.358 4.318 3.960 -0.001 0.000 0.413 269 G C 0.075 174.924 174.900 -0.085 0.000 1.444 269 G CA 0.212 45.307 45.100 -0.008 0.000 1.002 269 G HN 0.586 nan 8.290 nan 0.000 0.649 270 Y N 0.286 120.614 120.300 0.047 0.000 2.242 270 Y HA -0.003 4.547 4.550 -0.001 0.000 0.291 270 Y C 2.993 178.887 175.900 -0.010 0.000 1.137 270 Y CA 1.955 60.074 58.100 0.031 0.000 1.181 270 Y CB -0.148 38.333 38.460 0.035 0.000 0.989 270 Y HN 0.432 nan 8.280 nan 0.000 0.527 271 L N -0.559 120.715 121.223 0.085 0.000 2.046 271 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 271 L C 2.393 179.280 176.870 0.029 0.000 1.077 271 L CA 1.760 56.620 54.840 0.033 0.000 0.747 271 L CB -0.575 41.490 42.059 0.012 0.000 0.896 271 L HN 0.150 nan 8.230 nan 0.000 0.432 272 E N 0.751 120.963 120.200 0.019 0.000 2.110 272 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 272 E C 2.146 178.756 176.600 0.017 0.000 0.988 272 E CA 1.369 57.776 56.400 0.011 0.000 0.804 272 E CB -0.071 29.627 29.700 -0.003 0.000 0.745 272 E HN 0.356 nan 8.360 nan 0.000 0.458 273 A N 1.328 124.152 122.820 0.008 0.000 1.892 273 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 273 A C 2.297 179.947 177.584 0.111 0.000 1.188 273 A CA 1.886 53.944 52.037 0.034 0.000 0.631 273 A CB -0.717 18.280 19.000 -0.005 0.000 0.822 273 A HN 0.242 nan 8.150 nan 0.000 0.447 274 R N -0.277 120.286 120.500 0.105 0.000 2.083 274 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 274 R C 2.398 178.784 176.300 0.143 0.000 1.137 274 R CA 1.783 57.953 56.100 0.117 0.000 0.951 274 R CB -0.352 29.984 30.300 0.060 0.000 0.851 274 R HN 0.592 nan 8.270 nan 0.000 0.434 275 R N -0.221 120.332 120.500 0.088 0.000 2.083 275 R HA -0.105 4.235 4.340 -0.001 0.000 0.237 275 R C 2.373 178.716 176.300 0.071 0.000 1.137 275 R CA 1.685 57.829 56.100 0.072 0.000 0.951 275 R CB -0.503 29.821 30.300 0.041 0.000 0.851 275 R HN 0.100 nan 8.270 nan 0.000 0.434 276 V N 0.984 120.931 119.914 0.055 0.000 2.332 276 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 276 V C 2.503 178.611 176.094 0.023 0.000 1.055 276 V CA 2.101 64.413 62.300 0.020 0.000 1.038 276 V CB -0.930 30.889 31.823 -0.006 0.000 0.651 276 V HN 0.484 nan 8.190 nan 0.000 0.450 277 H N 0.617 119.664 119.070 -0.039 0.000 2.319 277 H HA -0.210 4.346 4.556 -0.001 0.000 0.297 277 H C 2.082 177.387 175.328 -0.038 0.000 1.097 277 H CA 2.343 58.343 56.048 -0.080 0.000 1.285 277 H CB -0.166 29.609 29.762 0.022 0.000 1.368 277 H HN 0.441 nan 8.280 nan 0.000 0.495 278 D N 0.383 120.850 120.400 0.111 0.000 2.097 278 D HA -0.116 4.524 4.640 -0.001 0.000 0.195 278 D C 2.605 178.893 176.300 -0.019 0.000 0.989 278 D CA 0.978 55.005 54.000 0.046 0.000 0.827 278 D CB -0.478 40.399 40.800 0.127 0.000 0.966 278 D HN 0.236 nan 8.370 nan 0.000 0.456 279 V N 0.834 120.758 119.914 0.017 0.000 2.287 279 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 279 V C 2.736 178.889 176.094 0.098 0.000 1.053 279 V CA 1.426 63.767 62.300 0.069 0.000 1.027 279 V CB -0.478 31.381 31.823 0.060 0.000 0.646 279 V HN 0.297 nan 8.190 nan 0.000 0.447 280 C N -0.173 119.116 119.300 -0.019 0.000 2.413 280 C HA -0.143 4.316 4.460 -0.001 0.000 0.276 280 C C 3.072 178.021 174.990 -0.069 0.000 1.236 280 C CA 0.829 59.814 59.018 -0.055 0.000 1.735 280 C CB -1.408 26.239 27.740 -0.156 0.000 2.031 280 C HN 0.659 nan 8.230 nan 0.000 0.474 281 A N 0.713 123.425 122.820 -0.181 0.000 1.873 281 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 281 A C 2.384 179.913 177.584 -0.091 0.000 1.193 281 A CA 2.574 54.504 52.037 -0.179 0.000 0.629 281 A CB -1.206 17.650 19.000 -0.240 0.000 0.826 281 A HN 0.663 nan 8.150 nan 0.000 0.447 282 A N -1.937 120.832 122.820 -0.084 0.000 2.076 282 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 282 A C 1.830 179.277 177.584 -0.227 0.000 1.160 282 A CA 1.572 53.523 52.037 -0.144 0.000 0.653 282 A CB -0.779 18.121 19.000 -0.167 0.000 0.801 282 A HN 0.712 nan 8.150 nan 0.000 0.455 283 H N -1.493 117.544 119.070 -0.056 0.000 2.529 283 H HA 0.250 4.805 4.556 -0.001 0.000 0.277 283 H C 1.530 176.832 175.328 -0.044 0.000 1.004 283 H CA 0.501 56.522 56.048 -0.045 0.000 1.167 283 H CB 0.087 29.822 29.762 -0.046 0.000 1.445 283 H HN 0.614 nan 8.280 nan 0.000 0.554 284 G N 1.733 110.551 108.800 0.030 0.000 2.198 284 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 284 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 284 G C 0.060 174.963 174.900 0.006 0.000 1.025 284 G CA -0.054 45.050 45.100 0.007 0.000 0.769 284 G HN 0.215 nan 8.290 nan 0.000 0.507 285 I N 1.352 121.921 120.570 -0.003 0.000 2.304 285 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 285 I C -1.965 174.116 176.117 -0.059 0.000 1.018 285 I CA -2.867 58.419 61.300 -0.023 0.000 1.260 285 I CB 1.022 39.002 38.000 -0.035 0.000 1.390 285 I HN -0.122 nan 8.210 nan 0.000 0.475 286 P HA 0.248 nan 4.420 nan 0.000 0.275 286 P C -0.460 176.817 177.300 -0.037 0.000 1.228 286 P CA -0.132 62.953 63.100 -0.024 0.000 0.786 286 P CB 1.160 32.881 31.700 0.035 0.000 0.927 287 V N -0.037 119.812 119.914 -0.108 0.000 3.074 287 V HA 0.907 5.027 4.120 -0.001 0.000 0.314 287 V C -1.453 174.637 176.094 -0.007 0.000 1.117 287 V CA -0.904 61.278 62.300 -0.197 0.000 1.014 287 V CB 2.610 34.130 31.823 -0.505 0.000 1.057 287 V HN 0.789 nan 8.190 nan 0.000 0.438 288 W N 0.374 121.610 121.300 -0.107 0.000 3.296 288 W HA 0.627 5.287 4.660 -0.001 0.000 0.314 288 W C -1.311 175.388 176.519 0.299 0.000 1.238 288 W CA -1.238 56.210 57.345 0.172 0.000 1.193 288 W CB 0.935 30.466 29.460 0.120 0.000 1.383 288 W HN 0.894 nan 8.180 nan 0.000 0.545 289 C N 3.006 122.723 119.300 0.695 0.000 2.632 289 C HA 0.648 5.108 4.460 -0.001 0.000 0.415 289 C C 1.193 176.310 174.990 0.211 0.000 1.332 289 C CA 1.116 60.364 59.018 0.383 0.000 1.874 289 C CB -0.601 27.292 27.740 0.255 0.000 2.596 289 C HN 0.794 nan 8.230 nan 0.000 0.590 290 G N 3.521 112.288 108.800 -0.054 0.000 2.488 290 G HA2 0.701 4.661 3.960 -0.001 0.000 0.318 290 G HA3 0.701 4.661 3.960 -0.001 0.000 0.318 290 G C -0.284 174.632 174.900 0.026 0.000 1.188 290 G CA 0.016 45.076 45.100 -0.067 0.000 0.944 290 G HN 1.204 nan 8.290 nan 0.000 0.495 291 G N -0.847 107.974 108.800 0.035 0.000 2.619 291 G HA2 0.494 4.454 3.960 -0.001 0.000 0.296 291 G HA3 0.494 4.454 3.960 -0.001 0.000 0.296 291 G C -0.382 174.474 174.900 -0.074 0.000 1.334 291 G CA -0.622 44.472 45.100 -0.010 0.000 0.934 291 G HN 0.387 nan 8.290 nan 0.000 0.476 292 M N 2.276 121.809 119.600 -0.112 0.000 3.075 292 M HA 0.292 4.771 4.480 -0.001 0.000 0.340 292 M C 0.560 176.733 176.300 -0.211 0.000 1.329 292 M CA -0.330 54.873 55.300 -0.161 0.000 0.778 292 M CB -0.399 32.104 32.600 -0.162 0.000 1.389 292 M HN 0.636 nan 8.290 nan 0.000 0.499 293 I N 0.770 121.123 120.570 -0.362 0.000 6.697 293 I HA -0.355 3.815 4.170 -0.001 0.000 0.126 293 I C 0.129 176.092 176.117 -0.256 0.000 1.764 293 I CA 0.622 61.521 61.300 -0.668 0.000 2.245 293 I CB -1.391 36.087 38.000 -0.870 0.000 3.404 293 I HN 0.433 nan 8.210 nan 0.000 0.228 294 E N 0.838 120.990 120.200 -0.080 0.000 2.405 294 E HA 0.375 4.724 4.350 -0.001 0.000 0.253 294 E C 1.056 177.783 176.600 0.211 0.000 1.257 294 E CA 0.214 56.648 56.400 0.057 0.000 0.960 294 E CB 0.461 30.180 29.700 0.030 0.000 1.077 294 E HN 0.453 nan 8.360 nan 0.000 0.512 295 T N -2.946 111.690 114.554 0.138 0.000 2.814 295 T HA 0.292 4.642 4.350 -0.001 0.000 0.284 295 T C 1.328 176.093 174.700 0.109 0.000 0.998 295 T CA -0.349 61.820 62.100 0.115 0.000 0.935 295 T CB 0.778 69.637 68.868 -0.015 0.000 1.167 295 T HN 0.467 nan 8.240 nan 0.000 0.545 296 G N -0.557 108.314 108.800 0.117 0.000 2.509 296 G HA2 0.011 3.971 3.960 -0.001 0.000 0.218 296 G HA3 0.011 3.971 3.960 -0.001 0.000 0.218 296 G C 1.350 176.309 174.900 0.098 0.000 1.124 296 G CA 0.333 45.551 45.100 0.198 0.000 0.776 296 G HN 0.644 nan 8.290 nan 0.000 0.547 297 L N 0.490 121.719 121.223 0.011 0.000 1.988 297 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 297 L C 3.177 180.016 176.870 -0.051 0.000 1.071 297 L CA 1.275 56.093 54.840 -0.037 0.000 0.744 297 L CB -0.889 41.156 42.059 -0.024 0.000 0.893 297 L HN 0.282 nan 8.230 nan 0.000 0.433 298 G N -0.401 108.400 108.800 0.002 0.000 2.433 298 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.216 298 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.216 298 G C 1.674 176.555 174.900 -0.032 0.000 1.186 298 G CA 0.868 45.991 45.100 0.038 0.000 0.779 298 G HN 0.201 nan 8.290 nan 0.000 0.543 299 R N 0.526 120.970 120.500 -0.093 0.000 2.134 299 R HA -0.186 4.153 4.340 -0.001 0.000 0.248 299 R C 2.836 178.849 176.300 -0.478 0.000 1.143 299 R CA 2.036 57.964 56.100 -0.288 0.000 0.957 299 R CB -0.460 29.613 30.300 -0.380 0.000 0.867 299 R HN 0.330 nan 8.270 nan 0.000 0.441 300 A N -0.144 122.459 122.820 -0.363 0.000 1.902 300 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 300 A C 2.270 179.729 177.584 -0.210 0.000 1.181 300 A CA 1.676 53.589 52.037 -0.207 0.000 0.623 300 A CB -0.706 18.320 19.000 0.042 0.000 0.818 300 A HN 0.541 nan 8.150 nan 0.000 0.443 301 A N -0.295 122.351 122.820 -0.289 0.000 2.016 301 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 301 A C 1.806 179.369 177.584 -0.035 0.000 1.162 301 A CA 1.401 53.226 52.037 -0.354 0.000 0.662 301 A CB -0.430 18.039 19.000 -0.884 0.000 0.812 301 A HN 0.515 nan 8.150 nan 0.000 0.450 302 N N 0.182 118.902 118.700 0.034 0.000 2.171 302 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 302 N C 1.616 177.096 175.510 -0.051 0.000 1.021 302 N CA 1.366 54.472 53.050 0.093 0.000 0.854 302 N CB -0.532 37.979 38.487 0.041 0.000 0.994 302 N HN 0.207 nan 8.380 nan 0.000 0.426 303 V N 1.617 121.452 119.914 -0.132 0.000 2.287 303 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 303 V C 2.353 178.396 176.094 -0.084 0.000 1.053 303 V CA 1.854 64.080 62.300 -0.123 0.000 1.027 303 V CB -1.037 30.707 31.823 -0.132 0.000 0.646 303 V HN 0.307 nan 8.190 nan 0.000 0.447 304 A N 0.011 122.806 122.820 -0.042 0.000 1.859 304 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 304 A C 2.204 179.739 177.584 -0.081 0.000 1.209 304 A CA 2.504 54.535 52.037 -0.008 0.000 0.639 304 A CB -0.887 18.160 19.000 0.079 0.000 0.835 304 A HN 0.469 nan 8.150 nan 0.000 0.450 305 L N -0.192 120.986 121.223 -0.074 0.000 2.043 305 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 305 L C 2.513 178.928 176.870 -0.759 0.000 1.075 305 L CA 2.477 57.191 54.840 -0.210 0.000 0.752 305 L CB -0.645 41.424 42.059 0.017 0.000 0.891 305 L HN 0.370 nan 8.230 nan 0.000 0.432 306 A N -1.449 120.959 122.820 -0.687 0.000 2.248 306 A HA -0.084 4.236 4.320 -0.001 0.000 0.210 306 A C 2.210 179.475 177.584 -0.532 0.000 1.174 306 A CA 1.187 52.667 52.037 -0.929 0.000 0.750 306 A CB -0.916 17.880 19.000 -0.340 0.000 0.780 306 A HN 0.666 nan 8.150 nan 0.000 0.478 307 S N -1.338 114.155 115.700 -0.345 0.000 2.556 307 S HA 0.324 4.794 4.470 -0.001 0.000 0.216 307 S C 0.292 174.870 174.600 -0.037 0.000 0.970 307 S CA -0.434 57.702 58.200 -0.107 0.000 0.912 307 S CB -0.447 62.728 63.200 -0.043 0.000 0.790 307 S HN 0.151 nan 8.310 nan 0.000 0.504 308 L N 2.492 123.648 121.223 -0.112 0.000 2.467 308 L HA 0.344 4.684 4.340 -0.001 0.000 0.270 308 L C -1.309 175.789 176.870 0.380 0.000 1.205 308 L CA -1.601 53.285 54.840 0.077 0.000 0.828 308 L CB 0.137 42.100 42.059 -0.158 0.000 1.101 308 L HN -0.004 nan 8.230 nan 0.000 0.479 309 P HA -0.164 nan 4.420 nan 0.000 0.216 309 P C 0.965 178.496 177.300 0.386 0.000 1.153 309 P CA 1.244 64.543 63.100 0.333 0.000 0.858 309 P CB 0.206 32.061 31.700 0.259 0.000 0.789 310 N N -1.355 117.707 118.700 0.604 0.000 2.463 310 N HA -0.027 4.712 4.740 -0.001 0.000 0.181 310 N C -0.139 175.449 175.510 0.130 0.000 1.078 310 N CA -0.037 53.101 53.050 0.147 0.000 0.902 310 N CB -0.717 37.510 38.487 -0.433 0.000 0.970 310 N HN -0.039 nan 8.380 nan 0.000 0.451 311 F N 0.964 121.078 119.950 0.273 0.000 2.662 311 F HA 0.066 4.593 4.527 -0.001 0.000 0.343 311 F C 1.601 177.499 175.800 0.163 0.000 1.302 311 F CA 0.126 58.256 58.000 0.217 0.000 1.142 311 F CB -0.271 38.848 39.000 0.198 0.000 1.524 311 F HN 0.002 nan 8.300 nan 0.000 0.668 312 T N -0.833 113.856 114.554 0.225 0.000 3.107 312 T HA 0.309 4.659 4.350 -0.001 0.000 0.249 312 T C 0.271 175.049 174.700 0.131 0.000 1.096 312 T CA 0.161 62.356 62.100 0.158 0.000 1.012 312 T CB -0.095 68.832 68.868 0.099 0.000 0.977 312 T HN 0.155 nan 8.240 nan 0.000 0.527 313 L N 1.589 122.916 121.223 0.173 0.000 2.381 313 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 313 L C -2.605 174.320 176.870 0.091 0.000 0.997 313 L CA -2.605 52.278 54.840 0.070 0.000 0.818 313 L CB 1.860 43.896 42.059 -0.038 0.000 1.310 313 L HN -0.211 nan 8.230 nan 0.000 0.416 314 P HA 0.096 nan 4.420 nan 0.000 0.262 314 P C -0.122 177.162 177.300 -0.027 0.000 1.182 314 P CA 0.018 63.094 63.100 -0.040 0.000 0.761 314 P CB 0.464 32.102 31.700 -0.103 0.000 0.795 315 G N 1.756 110.650 108.800 0.156 0.000 2.511 315 G HA2 0.234 4.194 3.960 -0.001 0.000 0.316 315 G HA3 0.234 4.194 3.960 -0.001 0.000 0.316 315 G C -0.563 174.463 174.900 0.210 0.000 1.210 315 G CA -0.566 44.763 45.100 0.380 0.000 0.969 315 G HN 0.318 nan 8.290 nan 0.000 0.492 316 D N 1.086 121.689 120.400 0.338 0.000 2.671 316 D HA 0.156 4.796 4.640 -0.001 0.000 0.228 316 D C 0.884 177.239 176.300 0.091 0.000 1.102 316 D CA 0.284 54.383 54.000 0.166 0.000 1.044 316 D CB -0.026 40.906 40.800 0.221 0.000 1.113 316 D HN 0.345 nan 8.370 nan 0.000 0.480 317 T N -2.248 112.339 114.554 0.056 0.000 3.316 317 T HA 0.246 4.596 4.350 -0.001 0.000 0.253 317 T C 0.721 175.448 174.700 0.045 0.000 0.995 317 T CA -0.722 61.389 62.100 0.018 0.000 1.031 317 T CB 0.032 68.895 68.868 -0.007 0.000 1.125 317 T HN -0.127 nan 8.240 nan 0.000 0.539 318 S N 1.785 117.503 115.700 0.031 0.000 2.598 318 S HA 0.535 5.005 4.470 -0.001 0.000 0.256 318 S C 0.980 175.686 174.600 0.176 0.000 1.350 318 S CA -0.633 57.625 58.200 0.095 0.000 0.984 318 S CB 0.173 63.229 63.200 -0.240 0.000 0.930 318 S HN 0.900 nan 8.310 nan 0.000 0.577 319 A N 1.036 124.034 122.820 0.297 0.000 2.371 319 A HA 0.413 4.732 4.320 -0.001 0.000 0.257 319 A C 1.457 179.158 177.584 0.195 0.000 1.089 319 A CA -0.440 51.744 52.037 0.245 0.000 0.794 319 A CB -0.170 18.963 19.000 0.222 0.000 1.029 319 A HN 0.718 nan 8.150 nan 0.000 0.488 320 S N 1.135 116.981 115.700 0.244 0.000 2.393 320 S HA -0.291 4.178 4.470 -0.001 0.000 0.235 320 S C 1.642 176.345 174.600 0.171 0.000 1.061 320 S CA 2.317 60.664 58.200 0.245 0.000 1.129 320 S CB -0.566 62.800 63.200 0.276 0.000 1.011 320 S HN 1.036 nan 8.310 nan 0.000 0.436 321 D N 1.193 121.675 120.400 0.136 0.000 2.354 321 D HA -0.187 4.453 4.640 -0.001 0.000 0.216 321 D C 1.627 177.928 176.300 0.002 0.000 0.970 321 D CA 0.754 54.806 54.000 0.087 0.000 0.905 321 D CB -0.430 40.415 40.800 0.076 0.000 0.903 321 D HN 0.254 nan 8.370 nan 0.000 0.508 322 R N -0.658 119.807 120.500 -0.058 0.000 2.120 322 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 322 R C 1.099 177.009 176.300 -0.650 0.000 1.123 322 R CA 1.072 56.997 56.100 -0.292 0.000 0.975 322 R CB -0.281 29.766 30.300 -0.422 0.000 0.866 322 R HN 0.367 nan 8.270 nan 0.000 0.446 323 F N -2.333 117.456 119.950 -0.268 0.000 2.549 323 F HA 0.212 4.738 4.527 -0.001 0.000 0.275 323 F C 0.323 175.861 175.800 -0.436 0.000 0.990 323 F CA -0.329 57.355 58.000 -0.528 0.000 1.274 323 F CB 0.294 38.665 39.000 -1.048 0.000 1.064 323 F HN -0.191 nan 8.300 nan 0.000 0.715 324 Y N 0.555 120.976 120.300 0.203 0.000 2.409 324 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 324 Y C 1.086 177.036 175.900 0.083 0.000 1.033 324 Y CA -1.014 57.163 58.100 0.128 0.000 1.094 324 Y CB 1.775 40.304 38.460 0.115 0.000 1.210 324 Y HN -0.226 nan 8.280 nan 0.000 0.456 325 K N 0.643 121.190 120.400 0.244 0.000 2.007 325 K HA 0.016 4.336 4.320 -0.001 0.000 0.206 325 K C -0.248 176.426 176.600 0.122 0.000 1.047 325 K CA 1.195 57.565 56.287 0.138 0.000 0.937 325 K CB 0.125 32.685 32.500 0.100 0.000 0.718 325 K HN 0.654 nan 8.250 nan 0.000 0.438 326 T N 1.216 115.840 114.554 0.118 0.000 2.809 326 T HA 0.144 4.493 4.350 -0.001 0.000 0.284 326 T C -1.307 173.417 174.700 0.041 0.000 0.992 326 T CA -0.871 61.267 62.100 0.064 0.000 0.957 326 T CB 1.633 70.515 68.868 0.022 0.000 0.942 326 T HN 0.082 nan 8.240 nan 0.000 0.439 327 D N 2.127 122.557 120.400 0.050 0.000 2.168 327 D HA 0.228 4.867 4.640 -0.001 0.000 0.246 327 D C 1.565 177.842 176.300 -0.040 0.000 1.050 327 D CA -1.229 52.782 54.000 0.019 0.000 0.857 327 D CB 1.035 41.910 40.800 0.124 0.000 1.169 327 D HN 0.592 nan 8.370 nan 0.000 0.453 328 I N 0.648 121.162 120.570 -0.092 0.000 2.953 328 I HA -0.063 4.106 4.170 -0.001 0.000 0.271 328 I C 0.558 176.597 176.117 -0.131 0.000 1.286 328 I CA 0.554 61.779 61.300 -0.125 0.000 1.449 328 I CB -0.677 37.222 38.000 -0.169 0.000 1.086 328 I HN 0.264 nan 8.210 nan 0.000 0.483 329 T N -2.010 112.494 114.554 -0.084 0.000 2.724 329 T HA 0.445 4.795 4.350 -0.001 0.000 0.274 329 T C -0.427 174.230 174.700 -0.071 0.000 0.984 329 T CA -0.776 61.271 62.100 -0.089 0.000 1.024 329 T CB 1.581 70.414 68.868 -0.057 0.000 1.320 329 T HN 0.058 nan 8.240 nan 0.000 0.555 330 E N 2.645 122.781 120.200 -0.107 0.000 2.299 330 E HA 0.354 4.703 4.350 -0.001 0.000 0.272 330 E C -2.237 174.255 176.600 -0.179 0.000 1.043 330 E CA -1.657 54.658 56.400 -0.142 0.000 0.895 330 E CB 0.185 29.775 29.700 -0.184 0.000 1.011 330 E HN 0.331 nan 8.360 nan 0.000 0.432 331 P HA -0.027 nan 4.420 nan 0.000 0.270 331 P C -0.748 176.428 177.300 -0.207 0.000 1.227 331 P CA 0.257 63.339 63.100 -0.029 0.000 0.788 331 P CB 0.353 32.072 31.700 0.032 0.000 0.926 332 F N -0.080 119.893 119.950 0.038 0.000 2.385 332 F HA 0.299 4.825 4.527 -0.001 0.000 0.360 332 F C 0.054 175.878 175.800 0.040 0.000 1.122 332 F CA -0.277 57.746 58.000 0.037 0.000 1.090 332 F CB 0.997 40.027 39.000 0.050 0.000 1.150 332 F HN -0.107 nan 8.300 nan 0.000 0.472 333 V N 5.192 125.174 119.914 0.114 0.000 2.487 333 V HA 0.273 4.392 4.120 -0.001 0.000 0.298 333 V C -0.287 175.847 176.094 0.066 0.000 1.028 333 V CA -1.031 61.313 62.300 0.074 0.000 0.860 333 V CB 1.733 33.565 31.823 0.015 0.000 0.991 333 V HN 0.455 nan 8.190 nan 0.000 0.427 334 L N 3.899 125.141 121.223 0.032 0.000 2.597 334 L HA 0.189 4.529 4.340 -0.001 0.000 0.271 334 L C 0.769 177.625 176.870 -0.023 0.000 1.157 334 L CA 1.121 55.949 54.840 -0.020 0.000 0.928 334 L CB 0.894 42.844 42.059 -0.182 0.000 1.216 334 L HN 0.769 nan 8.230 nan 0.000 0.481 335 S N 3.960 119.672 115.700 0.019 0.000 2.475 335 S HA 0.543 5.012 4.470 -0.001 0.000 0.249 335 S C 0.614 175.227 174.600 0.023 0.000 1.298 335 S CA 0.010 58.216 58.200 0.010 0.000 1.125 335 S CB -0.146 63.062 63.200 0.013 0.000 1.054 335 S HN 1.077 nan 8.310 nan 0.000 0.484 336 G N 2.574 111.375 108.800 0.001 0.000 2.256 336 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.272 336 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.272 336 G C 1.028 176.000 174.900 0.120 0.000 1.076 336 G CA 0.230 45.341 45.100 0.019 0.000 0.882 336 G HN 1.941 nan 8.290 nan 0.000 0.497 337 G N -1.714 107.119 108.800 0.055 0.000 2.155 337 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.257 337 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.257 337 G C 0.302 175.255 174.900 0.089 0.000 0.983 337 G CA 1.312 46.438 45.100 0.042 0.000 0.676 337 G HN 1.250 nan 8.290 nan 0.000 0.528 338 H N -1.968 117.094 119.070 -0.013 0.000 2.896 338 H HA 0.807 5.363 4.556 -0.001 0.000 0.318 338 H C -0.903 174.453 175.328 0.045 0.000 1.409 338 H CA -0.808 55.255 56.048 0.025 0.000 1.328 338 H CB 1.961 31.738 29.762 0.025 0.000 1.940 338 H HN 0.131 nan 8.280 nan 0.000 0.665 339 L N 1.409 122.756 121.223 0.206 0.000 2.549 339 L HA 0.266 4.605 4.340 -0.001 0.000 0.259 339 L C -2.661 174.323 176.870 0.190 0.000 0.934 339 L CA -1.596 53.360 54.840 0.193 0.000 0.865 339 L CB 2.448 44.622 42.059 0.192 0.000 1.352 339 L HN 0.380 nan 8.230 nan 0.000 0.410 340 P HA 0.259 nan 4.420 nan 0.000 0.287 340 P C -0.627 176.780 177.300 0.178 0.000 1.281 340 P CA -0.297 62.891 63.100 0.146 0.000 0.781 340 P CB 1.181 32.935 31.700 0.089 0.000 0.903 341 V N 6.528 126.517 119.914 0.125 0.000 2.585 341 V HA 0.070 4.190 4.120 -0.001 0.000 0.296 341 V C -1.707 174.451 176.094 0.107 0.000 1.035 341 V CA -0.991 61.376 62.300 0.111 0.000 1.084 341 V CB -0.444 31.420 31.823 0.070 0.000 0.953 341 V HN 0.548 nan 8.190 nan 0.000 0.483 342 P HA 0.130 nan 4.420 nan 0.000 0.268 342 P C 0.768 178.103 177.300 0.058 0.000 1.204 342 P CA 0.115 63.268 63.100 0.089 0.000 0.768 342 P CB 0.518 32.281 31.700 0.105 0.000 0.842 343 T N -0.940 113.636 114.554 0.037 0.000 3.014 343 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 343 T C 1.076 175.796 174.700 0.034 0.000 1.060 343 T CA 0.011 62.131 62.100 0.034 0.000 1.040 343 T CB -0.224 68.657 68.868 0.022 0.000 0.971 343 T HN 0.427 nan 8.240 nan 0.000 0.497 344 G N 2.905 111.722 108.800 0.028 0.000 2.616 344 G HA2 0.517 4.477 3.960 -0.001 0.000 0.268 344 G HA3 0.517 4.477 3.960 -0.001 0.000 0.268 344 G C -2.684 172.247 174.900 0.051 0.000 1.213 344 G CA -1.408 43.710 45.100 0.030 0.000 0.926 344 G HN 0.131 nan 8.290 nan 0.000 0.523 345 P HA 0.276 nan 4.420 nan 0.000 0.269 345 P C 1.012 178.375 177.300 0.105 0.000 1.215 345 P CA 1.018 64.169 63.100 0.084 0.000 0.780 345 P CB 0.636 32.382 31.700 0.076 0.000 0.898 346 G N 1.195 110.097 108.800 0.172 0.000 2.566 346 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.280 346 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.280 346 G C 0.913 175.889 174.900 0.126 0.000 1.225 346 G CA 0.361 45.607 45.100 0.244 0.000 0.966 346 G HN 0.453 nan 8.290 nan 0.000 0.560 347 L N 0.989 122.098 121.223 -0.191 0.000 2.013 347 L HA 0.162 4.501 4.340 -0.001 0.000 0.212 347 L C 2.807 179.586 176.870 -0.152 0.000 1.073 347 L CA 2.305 56.867 54.840 -0.463 0.000 0.753 347 L CB -0.747 41.030 42.059 -0.470 0.000 0.890 347 L HN 2.236 nan 8.230 nan 0.000 0.432 348 G N -1.474 107.293 108.800 -0.055 0.000 2.179 348 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.220 348 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.220 348 G C -0.012 174.873 174.900 -0.024 0.000 0.990 348 G CA -0.096 44.998 45.100 -0.009 0.000 0.646 348 G HN 0.131 nan 8.290 nan 0.000 0.517 349 V N -0.047 119.841 119.914 -0.044 0.000 3.102 349 V HA 1.003 5.123 4.120 -0.001 0.000 0.312 349 V C 0.154 176.194 176.094 -0.091 0.000 1.135 349 V CA -0.005 62.260 62.300 -0.059 0.000 1.022 349 V CB 2.003 33.815 31.823 -0.019 0.000 1.056 349 V HN 1.602 nan 8.190 nan 0.000 0.436 350 A N 2.736 125.475 122.820 -0.135 0.000 2.609 350 A HA 0.969 5.289 4.320 -0.001 0.000 0.291 350 A C -3.214 174.192 177.584 -0.297 0.000 1.096 350 A CA -1.458 50.441 52.037 -0.230 0.000 0.684 350 A CB 2.290 21.210 19.000 -0.133 0.000 1.282 350 A HN 0.543 nan 8.150 nan 0.000 0.412 351 P HA 0.487 nan 4.420 nan 0.000 0.285 351 P C -0.806 176.333 177.300 -0.268 0.000 1.259 351 P CA -0.052 62.786 63.100 -0.436 0.000 0.794 351 P CB 0.627 31.881 31.700 -0.743 0.000 0.940 352 I N 6.049 126.509 120.570 -0.184 0.000 2.278 352 I HA 0.121 4.291 4.170 -0.001 0.000 0.296 352 I C -1.133 174.924 176.117 -0.101 0.000 1.121 352 I CA -2.116 59.114 61.300 -0.117 0.000 1.267 352 I CB 1.032 38.977 38.000 -0.091 0.000 1.447 352 I HN 0.286 nan 8.210 nan 0.000 0.509 353 P HA -0.269 nan 4.420 nan 0.000 0.220 353 P C 1.014 178.293 177.300 -0.035 0.000 1.155 353 P CA 1.671 64.744 63.100 -0.045 0.000 0.880 353 P CB 0.142 31.837 31.700 -0.009 0.000 0.790 354 E N -0.317 119.863 120.200 -0.034 0.000 2.058 354 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 354 E C 2.220 178.799 176.600 -0.035 0.000 0.997 354 E CA 1.014 57.398 56.400 -0.027 0.000 0.801 354 E CB -0.949 28.735 29.700 -0.026 0.000 0.746 354 E HN 0.236 nan 8.360 nan 0.000 0.450 355 L N 0.776 121.968 121.223 -0.050 0.000 2.056 355 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 355 L C 2.560 179.390 176.870 -0.067 0.000 1.078 355 L CA 0.742 55.547 54.840 -0.058 0.000 0.749 355 L CB -0.334 41.681 42.059 -0.072 0.000 0.901 355 L HN 0.204 nan 8.230 nan 0.000 0.433 356 L N -0.222 120.954 121.223 -0.080 0.000 1.955 356 L HA -0.273 4.067 4.340 -0.001 0.000 0.213 356 L C 2.275 179.124 176.870 -0.034 0.000 1.072 356 L CA 1.718 56.511 54.840 -0.077 0.000 0.755 356 L CB -0.433 41.571 42.059 -0.091 0.000 0.888 356 L HN 0.333 nan 8.230 nan 0.000 0.432 357 D N -0.159 120.231 120.400 -0.016 0.000 2.190 357 D HA -0.229 4.410 4.640 -0.001 0.000 0.200 357 D C 2.037 178.334 176.300 -0.005 0.000 0.992 357 D CA 1.243 55.244 54.000 0.001 0.000 0.854 357 D CB -0.079 40.724 40.800 0.006 0.000 0.936 357 D HN 0.499 nan 8.370 nan 0.000 0.462 358 E N -0.065 120.125 120.200 -0.017 0.000 2.077 358 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 358 E C 2.102 178.691 176.600 -0.018 0.000 0.989 358 E CA 1.147 57.538 56.400 -0.016 0.000 0.800 358 E CB 0.179 29.866 29.700 -0.022 0.000 0.746 358 E HN 0.301 nan 8.360 nan 0.000 0.452 359 V N -1.674 118.222 119.914 -0.030 0.000 3.647 359 V HA 0.116 4.236 4.120 -0.001 0.000 0.279 359 V C 0.689 176.772 176.094 -0.018 0.000 1.314 359 V CA -0.134 62.145 62.300 -0.035 0.000 1.125 359 V CB 0.228 32.007 31.823 -0.072 0.000 0.907 359 V HN -0.097 nan 8.190 nan 0.000 0.434 360 T N 2.552 117.104 114.554 -0.003 0.000 2.851 360 T HA 0.326 4.676 4.350 -0.001 0.000 0.298 360 T C 1.402 176.114 174.700 0.021 0.000 0.977 360 T CA 0.848 62.959 62.100 0.017 0.000 1.126 360 T CB 1.347 70.234 68.868 0.033 0.000 0.916 360 T HN 0.746 nan 8.240 nan 0.000 0.529 361 T N -0.169 114.400 114.554 0.026 0.000 3.034 361 T HA 0.571 4.920 4.350 -0.001 0.000 0.248 361 T C 0.573 175.291 174.700 0.030 0.000 1.040 361 T CA 0.153 62.269 62.100 0.026 0.000 1.107 361 T CB 0.353 69.237 68.868 0.027 0.000 0.932 361 T HN 0.740 nan 8.240 nan 0.000 0.474 362 A N 0.082 122.923 122.820 0.035 0.000 2.594 362 A HA 0.767 5.087 4.320 -0.001 0.000 0.295 362 A C -1.395 176.215 177.584 0.043 0.000 1.071 362 A CA -0.926 51.132 52.037 0.036 0.000 0.685 362 A CB 1.669 20.688 19.000 0.032 0.000 1.285 362 A HN 0.182 nan 8.150 nan 0.000 0.405 363 K N 0.092 120.518 120.400 0.043 0.000 2.502 363 K HA 0.715 5.035 4.320 -0.001 0.000 0.257 363 K C -2.163 174.467 176.600 0.049 0.000 0.938 363 K CA -0.609 55.710 56.287 0.054 0.000 0.819 363 K CB 2.644 35.183 32.500 0.065 0.000 1.333 363 K HN 0.771 nan 8.250 nan 0.000 0.434 364 V N 3.154 123.100 119.914 0.054 0.000 2.852 364 V HA 0.401 4.520 4.120 -0.001 0.000 0.300 364 V C -1.699 174.449 176.094 0.090 0.000 1.205 364 V CA -0.719 61.613 62.300 0.053 0.000 0.940 364 V CB 1.787 33.605 31.823 -0.009 0.000 1.047 364 V HN 0.824 nan 8.190 nan 0.000 0.429 365 W N 7.701 128.963 121.300 -0.063 0.000 2.417 365 W HA 0.708 5.368 4.660 -0.000 0.000 0.317 365 W C -1.680 174.787 176.519 -0.087 0.000 1.121 365 W CA -0.712 56.590 57.345 -0.072 0.000 1.208 365 W CB 1.694 31.119 29.460 -0.058 0.000 1.253 365 W HN 0.503 nan 8.180 nan 0.000 0.533 366 I N 6.503 126.512 120.570 -0.934 0.000 2.521 366 I HA 0.470 4.640 4.170 -0.001 0.000 0.277 366 I C 0.358 175.816 176.117 -1.099 0.000 1.054 366 I CA -0.060 60.774 61.300 -0.776 0.000 1.117 366 I CB 1.212 38.909 38.000 -0.505 0.000 1.217 366 I HN 0.435 nan 8.210 nan 0.000 0.469 367 G N 0.000 108.357 108.800 -0.739 0.000 5.446 367 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 367 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 367 G CA 0.000 44.937 45.100 -0.272 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925