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 1yuw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGPAVGID LGTTYSCVGV FQHGKVEIIA NDQGNRTTPS YVAFTDTERL DATA SEQUENCE IGDAAKNQVA MNPTNTVFDA KRLIGRRFDD AVVQSDMKHW PFMVVNDAGR DATA SEQUENCE PKVQVEYKGE TKSFYPEEVS SMVLTKMKEI AEAYLGKTVT NAVVTVPAYF DATA SEQUENCE NDSQRQATKD AGTIAGLNVL RIINEPTAAA IAYGLDKKVG AERNVLIFDL DATA SEQUENCE GGGTFDVSIL TIAAGIFEVK STAGDTHLGG EDFDNRMVNH FIAEFKRKHK DATA SEQUENCE KDISENKRAV RRLRTACERA KRTLSSSTQA SIEIDSLYEG IDFYTSITRA DATA SEQUENCE RFEELNADLF RGTLDPVEKA LRDAKLDKSQ IHDIVLVGGS TRIPKIQKLL DATA SEQUENCE QDFFNGKELN KSINPDEAVA YGAAVQAAIL SGDKSENVQD LLLLDVTPLS DATA SEQUENCE LGIETAGGVM TVLIKRNTTI PTKQTQTFTT YSDNQPGVLI QVYEGERAMT DATA SEQUENCE KDNNLLGKFE LTGIPPAPRG VPQIEVTFDI DANGILNVSA VDKSTGKENK DATA SEQUENCE ITITNDKGRL SKEDIERMVQ EAEKYKAEDE KQRDKVSSKN SLESYAFNMK DATA SEQUENCE ATVE 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N 1.093 116.804 115.700 0.019 0.000 2.449 2 S HA 0.333 4.815 4.470 0.021 0.000 0.237 2 S C -0.107 174.506 174.600 0.020 0.000 1.214 2 S CA -0.287 57.927 58.200 0.023 0.000 1.226 2 S CB 0.026 63.241 63.200 0.025 0.000 0.904 2 S HN 0.353 nan 8.310 nan 0.000 0.490 3 K N 1.510 121.920 120.400 0.018 0.000 2.655 3 K HA 0.562 4.894 4.320 0.021 0.000 0.213 3 K C -0.040 176.570 176.600 0.017 0.000 1.126 3 K CA 0.042 56.338 56.287 0.016 0.000 1.076 3 K CB -0.078 32.430 32.500 0.013 0.000 1.644 3 K HN 0.388 nan 8.250 nan 0.000 0.523 4 G N 3.206 112.018 108.800 0.020 0.000 3.199 4 G HA2 -0.105 3.868 3.960 0.021 0.000 0.680 4 G HA3 -0.105 3.868 3.960 0.021 0.000 0.680 4 G C -2.606 172.306 174.900 0.020 0.000 1.197 4 G CA -0.808 44.304 45.100 0.020 0.000 1.143 4 G HN 0.376 nan 8.290 nan 0.000 0.492 5 P HA 0.656 nan 4.420 nan 0.000 0.333 5 P C 0.573 177.885 177.300 0.020 0.000 1.343 5 P CA 0.389 63.503 63.100 0.023 0.000 0.761 5 P CB 0.403 32.114 31.700 0.019 0.000 1.701 6 A N -0.706 122.127 122.820 0.023 0.000 2.324 6 A HA 0.573 4.906 4.320 0.021 0.000 0.330 6 A C -0.938 176.649 177.584 0.006 0.000 1.165 6 A CA -0.497 51.548 52.037 0.013 0.000 0.813 6 A CB 0.734 19.741 19.000 0.011 0.000 1.197 6 A HN 0.233 nan 8.150 nan 0.000 0.484 7 V N 1.516 121.427 119.914 -0.004 0.000 2.495 7 V HA 0.662 4.795 4.120 0.021 0.000 0.298 7 V C 0.652 176.734 176.094 -0.021 0.000 1.031 7 V CA 0.025 62.317 62.300 -0.014 0.000 0.871 7 V CB 1.853 33.669 31.823 -0.012 0.000 0.988 7 V HN 1.179 nan 8.190 nan 0.000 0.432 8 G N 5.816 114.599 108.800 -0.028 0.000 2.368 8 G HA2 0.715 4.688 3.960 0.021 0.000 0.320 8 G HA3 0.715 4.688 3.960 0.021 0.000 0.320 8 G C -0.962 173.922 174.900 -0.026 0.000 1.158 8 G CA -0.383 44.700 45.100 -0.029 0.000 0.912 8 G HN 0.602 nan 8.290 nan 0.000 0.456 9 I N 1.837 122.390 120.570 -0.028 0.000 2.466 9 I HA 0.218 4.401 4.170 0.021 0.000 0.289 9 I C -1.217 174.877 176.117 -0.038 0.000 1.026 9 I CA -0.854 60.430 61.300 -0.027 0.000 1.078 9 I CB 2.598 40.582 38.000 -0.026 0.000 1.249 9 I HN 0.389 nan 8.210 nan 0.000 0.429 10 D N 7.172 127.553 120.400 -0.031 0.000 2.467 10 D HA 0.161 4.814 4.640 0.021 0.000 0.220 10 D C -0.671 175.580 176.300 -0.081 0.000 1.103 10 D CA -0.483 53.481 54.000 -0.059 0.000 0.886 10 D CB 1.044 41.823 40.800 -0.035 0.000 1.025 10 D HN 0.262 nan 8.370 nan 0.000 0.514 11 L N 4.639 125.804 121.223 -0.097 0.000 2.415 11 L HA 0.449 4.802 4.340 0.021 0.000 0.269 11 L C 0.613 177.403 176.870 -0.133 0.000 1.244 11 L CA -0.046 54.740 54.840 -0.091 0.000 1.113 11 L CB -0.109 41.906 42.059 -0.075 0.000 1.352 11 L HN 0.398 nan 8.230 nan 0.000 0.433 12 G N 1.773 110.471 108.800 -0.171 0.000 2.537 12 G HA2 0.304 4.277 3.960 0.021 0.000 0.273 12 G HA3 0.304 4.277 3.960 0.021 0.000 0.273 12 G C 0.643 175.461 174.900 -0.136 0.000 1.189 12 G CA 0.083 45.038 45.100 -0.242 0.000 0.881 12 G HN 0.511 nan 8.290 nan 0.000 0.535 13 T N 0.172 114.667 114.554 -0.100 0.000 2.614 13 T HA -0.170 4.193 4.350 0.021 0.000 0.263 13 T C 2.804 177.545 174.700 0.068 0.000 1.055 13 T CA 2.520 64.627 62.100 0.012 0.000 1.162 13 T CB -0.461 68.445 68.868 0.064 0.000 0.863 13 T HN 0.726 nan 8.240 nan 0.000 0.414 14 T N -0.216 114.392 114.554 0.091 0.000 2.976 14 T HA 0.132 4.494 4.350 0.021 0.000 0.257 14 T C 0.603 175.481 174.700 0.296 0.000 1.051 14 T CA 0.107 62.350 62.100 0.238 0.000 1.141 14 T CB -0.367 68.679 68.868 0.297 0.000 0.881 14 T HN 0.594 nan 8.240 nan 0.000 0.461 15 Y N 0.019 120.387 120.300 0.114 0.000 2.602 15 Y HA 0.846 5.409 4.550 0.022 0.000 0.342 15 Y C -0.763 175.171 175.900 0.055 0.000 1.029 15 Y CA -1.676 56.475 58.100 0.085 0.000 1.080 15 Y CB 1.492 39.989 38.460 0.063 0.000 1.284 15 Y HN -0.079 nan 8.280 nan 0.000 0.485 16 S N 0.520 116.345 115.700 0.209 0.000 2.599 16 S HA 0.680 5.162 4.470 0.021 0.000 0.287 16 S C -1.667 173.033 174.600 0.166 0.000 1.105 16 S CA -0.664 57.588 58.200 0.085 0.000 0.899 16 S CB 1.754 64.977 63.200 0.038 0.000 1.100 16 S HN 0.959 nan 8.310 nan 0.000 0.482 17 C N 2.215 121.576 119.300 0.102 0.000 2.609 17 C HA 0.851 5.324 4.460 0.021 0.000 0.313 17 C C -0.949 174.062 174.990 0.034 0.000 1.175 17 C CA -0.298 58.779 59.018 0.098 0.000 1.434 17 C CB 0.601 28.434 27.740 0.155 0.000 2.005 17 C HN 0.736 nan 8.230 nan 0.000 0.471 18 V N 6.044 125.962 119.914 0.006 0.000 2.525 18 V HA 0.927 5.060 4.120 0.021 0.000 0.299 18 V C 0.166 176.223 176.094 -0.062 0.000 1.034 18 V CA 0.793 63.078 62.300 -0.025 0.000 0.863 18 V CB 1.436 33.242 31.823 -0.029 0.000 0.999 18 V HN 1.251 nan 8.190 nan 0.000 0.423 19 G N 3.768 112.528 108.800 -0.067 0.000 2.788 19 G HA2 0.779 4.752 3.960 0.021 0.000 0.293 19 G HA3 0.779 4.752 3.960 0.021 0.000 0.293 19 G C -1.525 173.309 174.900 -0.109 0.000 1.305 19 G CA -0.545 44.487 45.100 -0.113 0.000 1.005 19 G HN 1.273 nan 8.290 nan 0.000 0.496 20 V N -0.538 119.295 119.914 -0.135 0.000 2.969 20 V HA 0.661 4.794 4.120 0.021 0.000 0.304 20 V C -1.875 174.180 176.094 -0.065 0.000 1.192 20 V CA -0.979 61.273 62.300 -0.080 0.000 0.962 20 V CB 2.001 33.774 31.823 -0.083 0.000 1.045 20 V HN 0.705 nan 8.190 nan 0.000 0.428 21 F N 5.290 125.143 119.950 -0.163 0.000 2.350 21 F HA 0.645 5.184 4.527 0.021 0.000 0.365 21 F C 0.098 175.800 175.800 -0.164 0.000 1.122 21 F CA 0.256 58.157 58.000 -0.166 0.000 1.139 21 F CB 0.788 39.710 39.000 -0.131 0.000 1.220 21 F HN 0.570 nan 8.300 nan 0.000 0.499 22 Q N 4.503 123.970 119.800 -0.556 0.000 2.305 22 Q HA 0.281 4.633 4.340 0.021 0.000 0.271 22 Q C -0.982 174.560 176.000 -0.764 0.000 1.046 22 Q CA -0.891 54.522 55.803 -0.650 0.000 0.798 22 Q CB 1.431 29.743 28.738 -0.709 0.000 1.286 22 Q HN 0.677 nan 8.270 nan 0.000 0.435 23 H N 0.670 119.593 119.070 -0.245 0.000 2.748 23 H HA -0.176 4.393 4.556 0.022 0.000 0.322 23 H C 0.691 175.841 175.328 -0.296 0.000 1.208 23 H CA 0.988 56.917 56.048 -0.197 0.000 1.151 23 H CB -1.935 27.748 29.762 -0.132 0.000 1.505 23 H HN 1.109 nan 8.280 nan 0.000 0.429 24 G N 0.002 108.597 108.800 -0.342 0.000 2.321 24 G HA2 -0.342 3.631 3.960 0.021 0.000 0.287 24 G HA3 -0.342 3.631 3.960 0.021 0.000 0.287 24 G C 0.244 174.852 174.900 -0.488 0.000 1.018 24 G CA 1.315 46.214 45.100 -0.336 0.000 0.855 24 G HN 0.891 nan 8.290 nan 0.000 0.507 25 K N -0.866 118.990 120.400 -0.907 0.000 2.527 25 K HA 0.564 4.897 4.320 0.021 0.000 0.260 25 K C -0.541 175.694 176.600 -0.608 0.000 0.937 25 K CA -0.900 55.078 56.287 -0.514 0.000 0.826 25 K CB 2.055 34.415 32.500 -0.233 0.000 1.359 25 K HN 0.039 nan 8.250 nan 0.000 0.434 26 V N 2.515 122.242 119.914 -0.311 0.000 2.546 26 V HA 0.285 4.418 4.120 0.021 0.000 0.284 26 V C -0.494 175.438 176.094 -0.270 0.000 1.050 26 V CA -0.176 61.926 62.300 -0.331 0.000 0.981 26 V CB 1.302 32.630 31.823 -0.825 0.000 0.990 26 V HN 0.783 nan 8.190 nan 0.000 0.474 27 E N 4.082 124.137 120.200 -0.242 0.000 2.244 27 E HA 0.433 4.796 4.350 0.021 0.000 0.260 27 E C -1.191 175.268 176.600 -0.236 0.000 0.884 27 E CA -0.497 55.780 56.400 -0.204 0.000 0.777 27 E CB 1.140 30.726 29.700 -0.190 0.000 1.197 27 E HN 0.420 nan 8.360 nan 0.000 0.416 28 I N 5.734 126.200 120.570 -0.173 0.000 2.322 28 I HA 0.189 4.371 4.170 0.021 0.000 0.292 28 I C 0.152 176.135 176.117 -0.223 0.000 1.060 28 I CA -0.627 60.584 61.300 -0.148 0.000 1.309 28 I CB 0.241 38.214 38.000 -0.045 0.000 1.415 28 I HN 0.555 nan 8.210 nan 0.000 0.492 29 I N 5.624 126.015 120.570 -0.297 0.000 2.587 29 I HA 0.091 4.274 4.170 0.021 0.000 0.284 29 I C 1.013 177.041 176.117 -0.148 0.000 1.134 29 I CA 0.024 61.112 61.300 -0.355 0.000 1.410 29 I CB 0.020 37.831 38.000 -0.316 0.000 1.392 29 I HN 0.527 nan 8.210 nan 0.000 0.545 30 A N 6.874 129.641 122.820 -0.088 0.000 2.340 30 A HA 0.445 4.778 4.320 0.021 0.000 0.268 30 A C 0.529 178.116 177.584 0.006 0.000 1.100 30 A CA -0.637 51.388 52.037 -0.020 0.000 0.803 30 A CB 0.300 19.305 19.000 0.008 0.000 1.043 30 A HN 0.827 nan 8.150 nan 0.000 0.488 31 N N 0.405 119.107 118.700 0.003 0.000 2.366 31 N HA 0.134 4.887 4.740 0.021 0.000 0.277 31 N C 0.199 175.718 175.510 0.016 0.000 1.275 31 N CA 0.033 53.088 53.050 0.009 0.000 0.964 31 N CB -0.079 38.408 38.487 0.001 0.000 1.167 31 N HN 0.653 nan 8.380 nan 0.000 0.568 32 D N -2.895 117.512 120.400 0.012 0.000 2.389 32 D HA -0.190 4.463 4.640 0.021 0.000 0.221 32 D C 0.674 176.976 176.300 0.004 0.000 0.974 32 D CA 1.076 55.082 54.000 0.011 0.000 0.923 32 D CB -0.049 40.755 40.800 0.005 0.000 0.892 32 D HN 0.412 nan 8.370 nan 0.000 0.518 33 Q N -0.548 119.251 119.800 -0.002 0.000 2.135 33 Q HA 0.243 4.596 4.340 0.021 0.000 0.231 33 Q C 1.115 177.111 176.000 -0.007 0.000 0.817 33 Q CA 0.313 56.112 55.803 -0.007 0.000 1.073 33 Q CB 0.604 29.333 28.738 -0.016 0.000 1.176 33 Q HN 0.428 nan 8.270 nan 0.000 0.478 34 G N 1.465 110.266 108.800 0.001 0.000 2.179 34 G HA2 -0.239 3.734 3.960 0.021 0.000 0.260 34 G HA3 -0.239 3.734 3.960 0.021 0.000 0.260 34 G C 0.109 175.005 174.900 -0.006 0.000 0.977 34 G CA 0.161 45.263 45.100 0.002 0.000 0.641 34 G HN 0.347 nan 8.290 nan 0.000 0.533 35 N N 0.188 118.881 118.700 -0.013 0.000 2.518 35 N HA 0.407 5.159 4.740 0.021 0.000 0.283 35 N C 1.243 176.740 175.510 -0.021 0.000 1.119 35 N CA -0.527 52.509 53.050 -0.023 0.000 0.983 35 N CB 0.896 39.364 38.487 -0.031 0.000 1.139 35 N HN 0.065 nan 8.380 nan 0.000 0.465 36 R N -0.082 120.402 120.500 -0.028 0.000 2.153 36 R HA 0.011 4.364 4.340 0.021 0.000 0.218 36 R C 0.783 177.079 176.300 -0.008 0.000 1.072 36 R CA 0.764 56.850 56.100 -0.024 0.000 0.990 36 R CB -0.586 29.700 30.300 -0.023 0.000 0.889 36 R HN 0.722 nan 8.270 nan 0.000 0.452 37 T N -1.841 112.702 114.554 -0.019 0.000 2.932 37 T HA 0.566 4.928 4.350 0.021 0.000 0.289 37 T C -0.274 174.447 174.700 0.034 0.000 1.039 37 T CA -0.635 61.484 62.100 0.033 0.000 1.024 37 T CB 2.823 71.661 68.868 -0.050 0.000 1.090 37 T HN -0.155 nan 8.240 nan 0.000 0.496 38 T N 3.108 117.719 114.554 0.095 0.000 2.879 38 T HA 0.538 4.901 4.350 0.021 0.000 0.290 38 T C -2.855 171.919 174.700 0.122 0.000 0.993 38 T CA -1.130 61.011 62.100 0.068 0.000 0.975 38 T CB 1.604 70.499 68.868 0.045 0.000 0.981 38 T HN 0.430 nan 8.240 nan 0.000 0.439 39 P HA 0.134 nan 4.420 nan 0.000 0.264 39 P C -0.307 177.140 177.300 0.245 0.000 1.193 39 P CA -0.145 63.052 63.100 0.162 0.000 0.763 39 P CB 0.295 31.968 31.700 -0.046 0.000 0.810 40 S N 2.708 118.598 115.700 0.316 0.000 4.183 40 S HA 0.183 4.666 4.470 0.021 0.000 0.195 40 S C -0.381 174.349 174.600 0.217 0.000 1.421 40 S CA 0.070 58.387 58.200 0.194 0.000 0.920 40 S CB -1.173 62.089 63.200 0.103 0.000 1.525 40 S HN 0.313 nan 8.310 nan 0.000 0.447 41 Y N -0.040 120.256 120.300 -0.008 0.000 2.524 41 Y HA 0.605 5.168 4.550 0.022 0.000 0.344 41 Y C -0.047 175.780 175.900 -0.121 0.000 1.012 41 Y CA -1.360 56.726 58.100 -0.024 0.000 1.068 41 Y CB 1.653 40.107 38.460 -0.010 0.000 1.249 41 Y HN 0.023 nan 8.280 nan 0.000 0.468 42 V N 2.543 122.418 119.914 -0.065 0.000 2.498 42 V HA 0.672 4.804 4.120 0.021 0.000 0.283 42 V C -0.568 175.292 176.094 -0.391 0.000 1.015 42 V CA -0.984 61.137 62.300 -0.298 0.000 0.867 42 V CB 1.145 32.721 31.823 -0.412 0.000 1.025 42 V HN 0.868 nan 8.190 nan 0.000 0.441 43 A N 4.787 127.386 122.820 -0.368 0.000 2.306 43 A HA 0.941 5.274 4.320 0.021 0.000 0.314 43 A C -1.083 176.195 177.584 -0.509 0.000 1.164 43 A CA -0.267 51.614 52.037 -0.260 0.000 0.822 43 A CB 0.675 19.640 19.000 -0.058 0.000 1.130 43 A HN 0.600 nan 8.150 nan 0.000 0.496 44 F N 1.127 121.042 119.950 -0.059 0.000 2.467 44 F HA 0.558 5.095 4.527 0.018 0.000 0.336 44 F C 0.997 176.872 175.800 0.126 0.000 1.123 44 F CA -0.001 57.979 58.000 -0.034 0.000 0.964 44 F CB 2.536 41.486 39.000 -0.084 0.000 1.136 44 F HN 0.735 nan 8.300 nan 0.000 0.447 45 T N -2.694 112.080 114.554 0.366 0.000 2.807 45 T HA 0.265 4.628 4.350 0.021 0.000 0.277 45 T C 0.370 175.230 174.700 0.266 0.000 1.006 45 T CA -0.701 61.553 62.100 0.257 0.000 1.006 45 T CB 1.516 70.477 68.868 0.156 0.000 1.274 45 T HN 0.583 nan 8.240 nan 0.000 0.569 46 D N -0.412 120.078 120.400 0.149 0.000 2.336 46 D HA 0.009 4.662 4.640 0.021 0.000 0.229 46 D C 1.172 177.498 176.300 0.043 0.000 1.061 46 D CA 0.727 54.777 54.000 0.083 0.000 0.875 46 D CB -0.213 40.620 40.800 0.056 0.000 0.904 46 D HN 0.744 nan 8.370 nan 0.000 0.525 47 T N -2.996 111.605 114.554 0.079 0.000 3.186 47 T HA 0.181 4.544 4.350 0.021 0.000 0.292 47 T C 0.130 174.887 174.700 0.094 0.000 0.915 47 T CA -0.428 61.703 62.100 0.052 0.000 0.902 47 T CB 0.453 69.346 68.868 0.041 0.000 1.192 47 T HN 0.427 nan 8.240 nan 0.000 0.563 48 E N -0.122 120.198 120.200 0.201 0.000 2.382 48 E HA 0.343 4.705 4.350 0.021 0.000 0.280 48 E C -1.695 175.075 176.600 0.283 0.000 1.161 48 E CA -1.259 55.283 56.400 0.238 0.000 0.905 48 E CB 0.762 30.524 29.700 0.104 0.000 1.268 48 E HN 0.058 nan 8.360 nan 0.000 0.426 49 R N 2.206 122.785 120.500 0.132 0.000 2.265 49 R HA 0.445 4.798 4.340 0.021 0.000 0.328 49 R C -1.128 175.032 176.300 -0.235 0.000 0.969 49 R CA -0.535 55.419 56.100 -0.244 0.000 0.832 49 R CB 0.657 30.700 30.300 -0.427 0.000 1.139 49 R HN 0.597 nan 8.270 nan 0.000 0.457 50 L N 6.148 127.202 121.223 -0.282 0.000 2.322 50 L HA 0.586 4.939 4.340 0.021 0.000 0.279 50 L C -0.114 176.627 176.870 -0.215 0.000 1.036 50 L CA -0.820 53.910 54.840 -0.185 0.000 0.807 50 L CB 1.633 43.625 42.059 -0.112 0.000 1.226 50 L HN 0.513 nan 8.230 nan 0.000 0.433 51 I N 1.546 122.034 120.570 -0.138 0.000 2.569 51 I HA 0.680 4.863 4.170 0.021 0.000 0.290 51 I C 0.471 176.557 176.117 -0.052 0.000 1.088 51 I CA -0.383 60.853 61.300 -0.107 0.000 1.047 51 I CB 1.895 39.824 38.000 -0.118 0.000 1.237 51 I HN 0.825 nan 8.210 nan 0.000 0.421 52 G N 4.722 113.514 108.800 -0.013 0.000 2.481 52 G HA2 -0.215 3.758 3.960 0.021 0.000 0.230 52 G HA3 -0.215 3.758 3.960 0.021 0.000 0.230 52 G C 0.289 175.157 174.900 -0.053 0.000 1.210 52 G CA 0.206 45.301 45.100 -0.008 0.000 0.936 52 G HN 0.548 nan 8.290 nan 0.000 0.583 53 D N 0.711 121.075 120.400 -0.061 0.000 2.116 53 D HA -0.079 4.573 4.640 0.021 0.000 0.193 53 D C 2.831 179.073 176.300 -0.097 0.000 0.998 53 D CA 2.386 56.331 54.000 -0.091 0.000 0.836 53 D CB -0.650 40.112 40.800 -0.064 0.000 0.951 53 D HN 0.845 nan 8.370 nan 0.000 0.449 54 A N 1.279 124.058 122.820 -0.068 0.000 1.940 54 A HA -0.105 4.228 4.320 0.021 0.000 0.219 54 A C 2.350 179.897 177.584 -0.062 0.000 1.176 54 A CA 2.392 54.394 52.037 -0.059 0.000 0.631 54 A CB -0.595 18.377 19.000 -0.046 0.000 0.814 54 A HN 0.275 nan 8.150 nan 0.000 0.446 55 A N -0.463 122.317 122.820 -0.066 0.000 1.872 55 A HA -0.106 4.227 4.320 0.021 0.000 0.214 55 A C 2.140 179.694 177.584 -0.050 0.000 1.187 55 A CA 1.800 53.814 52.037 -0.039 0.000 0.614 55 A CB -0.456 18.540 19.000 -0.007 0.000 0.826 55 A HN 0.509 nan 8.150 nan 0.000 0.442 56 K N -0.207 120.073 120.400 -0.200 0.000 2.147 56 K HA -0.173 4.160 4.320 0.021 0.000 0.205 56 K C 1.206 177.663 176.600 -0.237 0.000 1.049 56 K CA 1.508 57.527 56.287 -0.446 0.000 0.936 56 K CB -0.193 31.804 32.500 -0.838 0.000 0.722 56 K HN 0.410 nan 8.250 nan 0.000 0.446 57 N N 1.188 119.796 118.700 -0.153 0.000 2.453 57 N HA -0.143 4.610 4.740 0.021 0.000 0.183 57 N C 1.096 176.576 175.510 -0.049 0.000 1.041 57 N CA 0.999 53.992 53.050 -0.095 0.000 0.900 57 N CB 0.135 38.578 38.487 -0.072 0.000 0.961 57 N HN 0.477 nan 8.380 nan 0.000 0.443 58 Q N -0.797 118.985 119.800 -0.030 0.000 2.194 58 Q HA 0.236 4.589 4.340 0.021 0.000 0.214 58 Q C 1.387 177.409 176.000 0.037 0.000 0.838 58 Q CA -0.051 55.756 55.803 0.007 0.000 0.972 58 Q CB -0.331 28.417 28.738 0.016 0.000 1.131 58 Q HN -0.036 nan 8.270 nan 0.000 0.498 59 V N 0.771 120.708 119.914 0.038 0.000 2.370 59 V HA -0.339 3.794 4.120 0.021 0.000 0.252 59 V C 2.122 178.272 176.094 0.093 0.000 1.068 59 V CA 2.377 64.736 62.300 0.098 0.000 1.061 59 V CB -0.755 31.131 31.823 0.105 0.000 0.656 59 V HN 0.571 nan 8.190 nan 0.000 0.455 60 A N -0.260 122.593 122.820 0.055 0.000 1.908 60 A HA -0.223 4.110 4.320 0.021 0.000 0.218 60 A C 2.197 179.819 177.584 0.063 0.000 1.181 60 A CA 2.394 54.463 52.037 0.053 0.000 0.627 60 A CB -0.462 18.557 19.000 0.031 0.000 0.818 60 A HN 0.562 nan 8.150 nan 0.000 0.445 61 M N -1.312 118.323 119.600 0.058 0.000 2.288 61 M HA 0.048 4.541 4.480 0.021 0.000 0.266 61 M C 0.811 177.159 176.300 0.081 0.000 1.072 61 M CA 1.028 56.364 55.300 0.061 0.000 1.132 61 M CB -1.125 31.504 32.600 0.049 0.000 1.386 61 M HN 0.446 nan 8.290 nan 0.000 0.432 62 N N 0.419 119.178 118.700 0.099 0.000 2.644 62 N HA 0.208 4.961 4.740 0.021 0.000 0.313 62 N C -2.223 173.386 175.510 0.165 0.000 1.863 62 N CA -1.860 51.264 53.050 0.124 0.000 0.918 62 N CB 0.501 39.061 38.487 0.121 0.000 1.320 62 N HN -0.141 nan 8.380 nan 0.000 0.490 63 P HA -0.197 nan 4.420 nan 0.000 0.215 63 P C 1.404 178.867 177.300 0.271 0.000 1.163 63 P CA 1.894 65.125 63.100 0.218 0.000 0.894 63 P CB -0.056 31.748 31.700 0.174 0.000 0.791 64 T N -4.238 110.448 114.554 0.221 0.000 3.007 64 T HA -0.063 4.300 4.350 0.021 0.000 0.270 64 T C 1.336 176.195 174.700 0.265 0.000 1.107 64 T CA 1.136 63.378 62.100 0.236 0.000 1.118 64 T CB -0.785 68.184 68.868 0.169 0.000 0.889 64 T HN 0.003 nan 8.240 nan 0.000 0.506 65 N N 0.331 119.178 118.700 0.246 0.000 2.177 65 N HA 0.123 4.876 4.740 0.021 0.000 0.218 65 N C -0.542 175.121 175.510 0.256 0.000 1.182 65 N CA 0.062 53.264 53.050 0.253 0.000 0.882 65 N CB 1.158 39.798 38.487 0.255 0.000 1.052 65 N HN 0.318 nan 8.380 nan 0.000 0.519 66 T N 1.708 116.413 114.554 0.251 0.000 2.832 66 T HA 0.326 4.689 4.350 0.021 0.000 0.313 66 T C 0.368 175.194 174.700 0.211 0.000 1.035 66 T CA -0.264 61.969 62.100 0.222 0.000 0.950 66 T CB 1.347 70.383 68.868 0.281 0.000 0.984 66 T HN -0.244 nan 8.240 nan 0.000 0.486 67 V N 5.611 125.450 119.914 -0.124 0.000 2.686 67 V HA 0.741 4.874 4.120 0.021 0.000 0.295 67 V C -0.134 175.714 176.094 -0.411 0.000 1.057 67 V CA -0.566 61.329 62.300 -0.675 0.000 1.012 67 V CB 0.333 31.613 31.823 -0.904 0.000 1.006 67 V HN 0.842 nan 8.190 nan 0.000 0.477 68 F N -0.112 119.474 119.950 -0.607 0.000 2.741 68 F HA 0.685 5.225 4.527 0.022 0.000 0.313 68 F C -0.296 175.268 175.800 -0.394 0.000 1.153 68 F CA -1.224 56.410 58.000 -0.610 0.000 0.931 68 F CB 1.306 39.687 39.000 -1.033 0.000 1.335 68 F HN 0.418 nan 8.300 nan 0.000 0.460 69 D N 0.156 120.463 120.400 -0.155 0.000 3.017 69 D HA -0.153 4.500 4.640 0.021 0.000 0.220 69 D C 1.128 177.304 176.300 -0.208 0.000 1.141 69 D CA 1.057 54.995 54.000 -0.102 0.000 0.848 69 D CB -1.097 39.645 40.800 -0.097 0.000 1.102 69 D HN 0.981 nan 8.370 nan 0.000 0.427 70 A N 0.125 122.818 122.820 -0.212 0.000 2.015 70 A HA -0.180 4.153 4.320 0.021 0.000 0.219 70 A C 2.009 179.580 177.584 -0.021 0.000 1.163 70 A CA 1.917 53.855 52.037 -0.165 0.000 0.646 70 A CB -0.216 18.692 19.000 -0.152 0.000 0.806 70 A HN 0.312 nan 8.150 nan 0.000 0.448 71 K N -0.150 120.270 120.400 0.033 0.000 2.280 71 K HA -0.091 4.242 4.320 0.021 0.000 0.202 71 K C 1.758 178.474 176.600 0.194 0.000 1.047 71 K CA 1.022 57.386 56.287 0.129 0.000 0.942 71 K CB -0.117 32.452 32.500 0.115 0.000 0.739 71 K HN 0.454 nan 8.250 nan 0.000 0.457 72 R N -0.064 120.542 120.500 0.177 0.000 2.313 72 R HA 0.069 4.422 4.340 0.021 0.000 0.199 72 R C 1.503 177.917 176.300 0.190 0.000 0.958 72 R CA 0.339 56.579 56.100 0.233 0.000 1.047 72 R CB 0.205 30.732 30.300 0.380 0.000 0.955 72 R HN 0.238 nan 8.270 nan 0.000 0.481 73 L N -0.571 120.728 121.223 0.126 0.000 2.547 73 L HA 0.199 4.552 4.340 0.021 0.000 0.218 73 L C 0.676 177.563 176.870 0.028 0.000 1.048 73 L CA -0.560 54.338 54.840 0.098 0.000 0.859 73 L CB -0.029 42.092 42.059 0.103 0.000 1.128 73 L HN 0.047 nan 8.230 nan 0.000 0.483 74 I N 2.183 122.766 120.570 0.022 0.000 3.184 74 I HA -0.100 4.083 4.170 0.021 0.000 0.333 74 I C 1.406 177.465 176.117 -0.096 0.000 1.214 74 I CA 1.344 62.641 61.300 -0.005 0.000 1.465 74 I CB 0.063 38.097 38.000 0.057 0.000 1.308 74 I HN 0.471 nan 8.210 nan 0.000 0.525 75 G N 5.917 114.675 108.800 -0.069 0.000 2.284 75 G HA2 -0.337 3.636 3.960 0.021 0.000 0.261 75 G HA3 -0.337 3.636 3.960 0.021 0.000 0.261 75 G C 0.817 175.663 174.900 -0.089 0.000 0.997 75 G CA 0.514 45.554 45.100 -0.101 0.000 0.621 75 G HN 0.705 nan 8.290 nan 0.000 0.534 76 R N 0.152 120.611 120.500 -0.069 0.000 2.637 76 R HA 0.616 4.969 4.340 0.021 0.000 0.269 76 R C 0.581 176.887 176.300 0.009 0.000 1.089 76 R CA -0.438 55.637 56.100 -0.041 0.000 1.177 76 R CB 0.532 30.813 30.300 -0.032 0.000 1.091 76 R HN 0.268 nan 8.270 nan 0.000 0.540 77 R N 0.742 121.253 120.500 0.019 0.000 2.474 77 R HA 0.099 4.452 4.340 0.021 0.000 0.295 77 R C 0.738 177.102 176.300 0.106 0.000 0.980 77 R CA -0.439 55.702 56.100 0.068 0.000 0.934 77 R CB 0.654 30.984 30.300 0.051 0.000 1.101 77 R HN 0.570 nan 8.270 nan 0.000 0.469 78 F N 1.330 121.299 119.950 0.031 0.000 2.147 78 F HA -0.223 4.315 4.527 0.019 0.000 0.301 78 F C 0.669 176.482 175.800 0.022 0.000 1.084 78 F CA 1.620 59.644 58.000 0.039 0.000 1.268 78 F CB 0.131 39.157 39.000 0.043 0.000 1.009 78 F HN 0.485 nan 8.300 nan 0.000 0.486 79 D N 0.302 120.809 120.400 0.179 0.000 2.499 79 D HA 0.089 4.742 4.640 0.021 0.000 0.225 79 D C 0.007 176.307 176.300 -0.000 0.000 1.124 79 D CA 0.046 54.090 54.000 0.072 0.000 0.938 79 D CB -0.135 40.747 40.800 0.137 0.000 1.014 79 D HN 0.245 nan 8.370 nan 0.000 0.517 80 D N 2.341 122.702 120.400 -0.065 0.000 2.525 80 D HA 0.115 4.767 4.640 0.021 0.000 0.231 80 D C 1.309 177.568 176.300 -0.069 0.000 1.216 80 D CA 0.622 54.590 54.000 -0.054 0.000 0.813 80 D CB 0.505 41.275 40.800 -0.049 0.000 1.108 80 D HN 0.347 nan 8.370 nan 0.000 0.524 81 A N -0.171 122.592 122.820 -0.095 0.000 1.692 81 A HA -0.357 3.975 4.320 0.021 0.000 0.227 81 A C 1.965 179.488 177.584 -0.102 0.000 0.391 81 A CA 2.069 54.049 52.037 -0.094 0.000 1.099 81 A CB -1.851 17.112 19.000 -0.062 0.000 1.456 81 A HN 0.267 nan 8.150 nan 0.000 0.714 82 V N -0.262 119.609 119.914 -0.071 0.000 2.343 82 V HA -0.251 3.882 4.120 0.021 0.000 0.247 82 V C 2.511 178.557 176.094 -0.080 0.000 1.051 82 V CA 2.410 64.683 62.300 -0.044 0.000 1.036 82 V CB -0.551 31.264 31.823 -0.012 0.000 0.654 82 V HN 0.633 nan 8.190 nan 0.000 0.451 83 V N -0.740 119.110 119.914 -0.107 0.000 2.358 83 V HA -0.208 3.925 4.120 0.021 0.000 0.246 83 V C 2.517 178.442 176.094 -0.281 0.000 1.047 83 V CA 1.551 63.762 62.300 -0.148 0.000 1.035 83 V CB -0.577 31.146 31.823 -0.165 0.000 0.658 83 V HN 0.499 nan 8.190 nan 0.000 0.452 84 Q N -0.584 119.043 119.800 -0.289 0.000 2.224 84 Q HA -0.120 4.233 4.340 0.021 0.000 0.203 84 Q C 2.504 178.315 176.000 -0.316 0.000 0.970 84 Q CA 1.763 57.381 55.803 -0.307 0.000 0.865 84 Q CB -0.596 28.006 28.738 -0.228 0.000 0.922 84 Q HN 0.599 nan 8.270 nan 0.000 0.445 85 S N 0.397 115.925 115.700 -0.285 0.000 2.395 85 S HA -0.092 4.391 4.470 0.021 0.000 0.225 85 S C 1.260 175.529 174.600 -0.552 0.000 1.027 85 S CA 0.765 58.767 58.200 -0.330 0.000 0.965 85 S CB 0.114 63.203 63.200 -0.186 0.000 0.812 85 S HN 0.219 nan 8.310 nan 0.000 0.482 86 D N 1.357 121.448 120.400 -0.515 0.000 2.123 86 D HA -0.021 4.631 4.640 0.021 0.000 0.200 86 D C 1.992 177.430 176.300 -1.435 0.000 0.976 86 D CA 1.005 54.508 54.000 -0.827 0.000 0.831 86 D CB -0.382 39.996 40.800 -0.702 0.000 0.974 86 D HN 0.430 nan 8.370 nan 0.000 0.469 87 M N 0.507 119.482 119.600 -1.041 0.000 2.143 87 M HA -0.218 4.275 4.480 0.021 0.000 0.258 87 M C 1.831 177.772 176.300 -0.598 0.000 1.071 87 M CA 1.443 56.347 55.300 -0.660 0.000 1.088 87 M CB -0.352 32.079 32.600 -0.281 0.000 1.360 87 M HN -0.055 nan 8.290 nan 0.000 0.404 88 K N -0.704 119.290 120.400 -0.677 0.000 2.442 88 K HA -0.122 4.211 4.320 0.021 0.000 0.198 88 K C 1.115 177.374 176.600 -0.568 0.000 1.044 88 K CA 0.674 56.617 56.287 -0.573 0.000 0.948 88 K CB -0.153 31.998 32.500 -0.583 0.000 0.762 88 K HN 0.534 nan 8.250 nan 0.000 0.472 89 H N -1.604 117.154 119.070 -0.520 0.000 2.586 89 H HA 0.083 4.651 4.556 0.021 0.000 0.273 89 H C -0.020 175.166 175.328 -0.236 0.000 0.997 89 H CA 0.007 55.818 56.048 -0.394 0.000 1.177 89 H CB 0.252 29.746 29.762 -0.446 0.000 1.471 89 H HN 0.087 nan 8.280 nan 0.000 0.538 90 W N 1.458 122.629 121.300 -0.215 0.000 2.551 90 W HA 0.290 4.964 4.660 0.023 0.000 0.330 90 W C -1.717 174.563 176.519 -0.399 0.000 1.063 90 W CA -2.647 54.412 57.345 -0.478 0.000 1.222 90 W CB 0.538 29.303 29.460 -1.158 0.000 1.349 90 W HN -0.045 nan 8.180 nan 0.000 0.536 91 P HA -0.106 nan 4.420 nan 0.000 0.217 91 P C 0.428 177.760 177.300 0.054 0.000 1.154 91 P CA 1.100 64.245 63.100 0.075 0.000 0.841 91 P CB 0.002 31.839 31.700 0.229 0.000 0.788 92 F N -1.231 118.811 119.950 0.153 0.000 2.435 92 F HA 0.371 4.912 4.527 0.024 0.000 0.316 92 F C 0.592 176.458 175.800 0.109 0.000 1.220 92 F CA -1.227 56.831 58.000 0.097 0.000 1.241 92 F CB -0.476 38.542 39.000 0.030 0.000 1.234 92 F HN -0.315 nan 8.300 nan 0.000 0.569 93 M N 1.437 121.261 119.600 0.375 0.000 2.314 93 M HA 0.550 5.043 4.480 0.021 0.000 0.342 93 M C -1.150 175.351 176.300 0.334 0.000 1.171 93 M CA -0.940 54.519 55.300 0.266 0.000 1.098 93 M CB 1.902 34.604 32.600 0.170 0.000 1.559 93 M HN 0.433 nan 8.290 nan 0.000 0.459 94 V N 3.136 123.225 119.914 0.291 0.000 2.531 94 V HA 0.582 4.715 4.120 0.021 0.000 0.301 94 V C -0.384 175.927 176.094 0.362 0.000 1.034 94 V CA -0.818 61.686 62.300 0.340 0.000 0.865 94 V CB 1.772 33.818 31.823 0.372 0.000 0.995 94 V HN 0.731 nan 8.190 nan 0.000 0.424 95 V N 1.653 121.729 119.914 0.271 0.000 2.960 95 V HA 0.710 4.843 4.120 0.021 0.000 0.315 95 V C -0.465 175.595 176.094 -0.056 0.000 1.087 95 V CA -0.934 61.421 62.300 0.091 0.000 0.982 95 V CB 2.191 34.009 31.823 -0.008 0.000 1.039 95 V HN 0.781 nan 8.190 nan 0.000 0.437 96 N N 1.688 120.053 118.700 -0.557 0.000 2.500 96 N HA 0.316 5.069 4.740 0.021 0.000 0.236 96 N C -1.043 174.305 175.510 -0.271 0.000 1.022 96 N CA -0.114 52.532 53.050 -0.672 0.000 0.935 96 N CB 0.931 38.575 38.487 -1.406 0.000 1.147 96 N HN 0.996 nan 8.380 nan 0.000 0.512 97 D N 3.188 123.539 120.400 -0.083 0.000 2.467 97 D HA 0.409 5.062 4.640 0.021 0.000 0.220 97 D C -0.119 176.196 176.300 0.025 0.000 1.103 97 D CA -0.237 53.746 54.000 -0.029 0.000 0.886 97 D CB 0.222 41.024 40.800 0.003 0.000 1.025 97 D HN 0.674 nan 8.370 nan 0.000 0.514 98 A N 3.388 126.197 122.820 -0.019 0.000 2.687 98 A HA 0.064 4.397 4.320 0.021 0.000 0.299 98 A C 1.613 179.208 177.584 0.019 0.000 1.497 98 A CA 1.491 53.528 52.037 0.000 0.000 0.751 98 A CB -1.905 17.107 19.000 0.020 0.000 1.048 98 A HN 1.662 nan 8.150 nan 0.000 0.464 99 G N -1.265 107.543 108.800 0.013 0.000 2.358 99 G HA2 -0.230 3.742 3.960 0.021 0.000 0.224 99 G HA3 -0.230 3.742 3.960 0.021 0.000 0.224 99 G C 0.235 175.207 174.900 0.121 0.000 1.073 99 G CA 0.771 45.905 45.100 0.057 0.000 0.635 99 G HN 1.943 nan 8.290 nan 0.000 0.509 100 R N 0.988 121.563 120.500 0.125 0.000 2.598 100 R HA 0.632 4.985 4.340 0.021 0.000 0.279 100 R C -3.167 173.294 176.300 0.268 0.000 0.984 100 R CA -2.019 54.185 56.100 0.174 0.000 0.999 100 R CB 1.319 31.678 30.300 0.099 0.000 1.114 100 R HN 0.162 nan 8.270 nan 0.000 0.493 101 P HA 0.237 nan 4.420 nan 0.000 0.277 101 P C -1.113 176.363 177.300 0.292 0.000 1.240 101 P CA -0.462 62.862 63.100 0.373 0.000 0.798 101 P CB 0.693 32.582 31.700 0.315 0.000 0.979 102 K N 0.687 121.214 120.400 0.213 0.000 2.535 102 K HA 0.382 4.715 4.320 0.021 0.000 0.251 102 K C -0.983 175.671 176.600 0.091 0.000 0.942 102 K CA -1.039 55.297 56.287 0.082 0.000 0.798 102 K CB 2.281 34.718 32.500 -0.105 0.000 1.267 102 K HN 0.232 nan 8.250 nan 0.000 0.434 103 V N -0.042 119.915 119.914 0.073 0.000 2.530 103 V HA 0.315 4.448 4.120 0.021 0.000 0.282 103 V C -0.147 175.967 176.094 0.033 0.000 1.048 103 V CA -0.567 61.777 62.300 0.072 0.000 0.997 103 V CB 1.128 32.899 31.823 -0.087 0.000 0.987 103 V HN 0.786 nan 8.190 nan 0.000 0.477 104 Q N 2.818 122.650 119.800 0.053 0.000 2.293 104 Q HA 0.747 5.100 4.340 0.021 0.000 0.261 104 Q C -0.705 175.300 176.000 0.007 0.000 0.960 104 Q CA -0.577 55.220 55.803 -0.009 0.000 0.882 104 Q CB 2.009 30.747 28.738 0.001 0.000 1.275 104 Q HN 1.072 nan 8.270 nan 0.000 0.445 105 V N -0.223 119.654 119.914 -0.061 0.000 3.165 105 V HA 0.604 4.736 4.120 0.021 0.000 0.309 105 V C -1.332 174.749 176.094 -0.021 0.000 1.267 105 V CA -1.032 61.245 62.300 -0.039 0.000 1.067 105 V CB 2.320 34.056 31.823 -0.144 0.000 1.082 105 V HN 0.615 nan 8.190 nan 0.000 0.451 106 E N 1.639 121.873 120.200 0.056 0.000 2.113 106 E HA 0.466 4.829 4.350 0.021 0.000 0.273 106 E C -1.892 174.830 176.600 0.204 0.000 0.924 106 E CA -0.155 56.303 56.400 0.096 0.000 0.764 106 E CB 1.723 31.482 29.700 0.099 0.000 1.104 106 E HN 0.745 nan 8.360 nan 0.000 0.406 107 Y N 2.029 122.343 120.300 0.023 0.000 2.361 107 Y HA 0.189 4.750 4.550 0.019 0.000 0.337 107 Y C -0.044 175.911 175.900 0.092 0.000 0.965 107 Y CA -1.646 56.521 58.100 0.112 0.000 1.091 107 Y CB 0.871 39.389 38.460 0.097 0.000 1.182 107 Y HN 0.498 nan 8.280 nan 0.000 0.450 108 K N 4.857 125.211 120.400 -0.077 0.000 3.278 108 K HA -0.244 4.089 4.320 0.021 0.000 0.270 108 K C 1.033 177.582 176.600 -0.086 0.000 0.955 108 K CA 1.017 57.187 56.287 -0.195 0.000 0.723 108 K CB -1.548 30.672 32.500 -0.468 0.000 1.382 108 K HN 1.320 nan 8.250 nan 0.000 0.461 109 G N -0.787 108.011 108.800 -0.002 0.000 2.353 109 G HA2 -0.342 3.630 3.960 0.021 0.000 0.258 109 G HA3 -0.342 3.630 3.960 0.021 0.000 0.258 109 G C 0.028 174.930 174.900 0.003 0.000 1.013 109 G CA 0.814 45.916 45.100 0.004 0.000 0.622 109 G HN 0.401 nan 8.290 nan 0.000 0.535 110 E N 0.900 121.095 120.200 -0.008 0.000 2.248 110 E HA 0.529 4.892 4.350 0.021 0.000 0.272 110 E C -0.030 176.573 176.600 0.005 0.000 1.008 110 E CA -0.259 56.136 56.400 -0.010 0.000 0.856 110 E CB 1.092 30.774 29.700 -0.029 0.000 1.120 110 E HN 0.125 nan 8.360 nan 0.000 0.397 111 T N 3.443 117.986 114.554 -0.019 0.000 2.814 111 T HA 0.250 4.613 4.350 0.021 0.000 0.297 111 T C 0.100 174.745 174.700 -0.091 0.000 0.956 111 T CA -0.247 61.830 62.100 -0.040 0.000 1.123 111 T CB 0.394 69.237 68.868 -0.042 0.000 0.902 111 T HN -0.009 nan 8.240 nan 0.000 0.528 112 K N 2.097 122.414 120.400 -0.138 0.000 2.426 112 K HA 0.595 4.928 4.320 0.021 0.000 0.251 112 K C -0.543 175.802 176.600 -0.426 0.000 0.941 112 K CA -0.770 55.339 56.287 -0.297 0.000 0.808 112 K CB 2.308 34.653 32.500 -0.257 0.000 1.265 112 K HN 0.688 nan 8.250 nan 0.000 0.432 113 S N 0.885 116.192 115.700 -0.655 0.000 2.513 113 S HA 0.819 5.302 4.470 0.021 0.000 0.299 113 S C -0.797 173.231 174.600 -0.953 0.000 1.087 113 S CA -0.742 57.118 58.200 -0.567 0.000 1.012 113 S CB 0.771 63.745 63.200 -0.375 0.000 1.044 113 S HN 0.358 nan 8.310 nan 0.000 0.485 114 F N 0.749 120.545 119.950 -0.256 0.000 2.569 114 F HA 0.490 5.025 4.527 0.013 0.000 0.312 114 F C -0.611 175.094 175.800 -0.158 0.000 1.109 114 F CA -1.020 56.846 58.000 -0.223 0.000 0.919 114 F CB 1.203 40.123 39.000 -0.133 0.000 1.211 114 F HN 0.555 nan 8.300 nan 0.000 0.446 115 Y N 2.959 123.349 120.300 0.150 0.000 2.379 115 Y HA 0.166 4.724 4.550 0.013 0.000 0.337 115 Y C -1.453 174.498 175.900 0.084 0.000 1.238 115 Y CA -1.670 56.484 58.100 0.089 0.000 1.405 115 Y CB 0.085 38.583 38.460 0.063 0.000 1.310 115 Y HN 0.371 nan 8.280 nan 0.000 0.569 116 P HA -0.203 nan 4.420 nan 0.000 0.214 116 P C 1.361 178.715 177.300 0.089 0.000 1.163 116 P CA 2.236 65.399 63.100 0.105 0.000 0.883 116 P CB 0.131 31.879 31.700 0.080 0.000 0.788 117 E N 0.654 120.913 120.200 0.100 0.000 2.187 117 E HA -0.281 4.082 4.350 0.021 0.000 0.199 117 E C 1.601 178.249 176.600 0.080 0.000 1.004 117 E CA 1.587 58.029 56.400 0.070 0.000 0.813 117 E CB -1.051 28.678 29.700 0.048 0.000 0.736 117 E HN 0.403 nan 8.360 nan 0.000 0.468 118 E N 0.653 120.934 120.200 0.136 0.000 2.076 118 E HA -0.073 4.289 4.350 0.021 0.000 0.190 118 E C 2.391 179.008 176.600 0.029 0.000 0.979 118 E CA 1.048 57.522 56.400 0.124 0.000 0.807 118 E CB 0.075 29.922 29.700 0.245 0.000 0.761 118 E HN 0.096 nan 8.360 nan 0.000 0.454 119 V N 1.118 121.035 119.914 0.006 0.000 2.282 119 V HA -0.303 3.829 4.120 0.021 0.000 0.249 119 V C 2.283 178.328 176.094 -0.082 0.000 1.057 119 V CA 1.986 64.229 62.300 -0.095 0.000 1.032 119 V CB -0.524 31.230 31.823 -0.116 0.000 0.645 119 V HN 0.203 nan 8.190 nan 0.000 0.447 120 S N 0.484 116.162 115.700 -0.037 0.000 2.368 120 S HA -0.198 4.285 4.470 0.021 0.000 0.225 120 S C 2.264 176.849 174.600 -0.024 0.000 1.030 120 S CA 1.667 59.851 58.200 -0.027 0.000 0.999 120 S CB -0.417 62.783 63.200 -0.001 0.000 0.844 120 S HN 0.857 nan 8.310 nan 0.000 0.459 121 S N 1.830 117.524 115.700 -0.009 0.000 2.402 121 S HA -0.151 4.332 4.470 0.021 0.000 0.233 121 S C 1.821 176.404 174.600 -0.027 0.000 1.030 121 S CA 1.358 59.555 58.200 -0.006 0.000 1.003 121 S CB -0.610 62.601 63.200 0.017 0.000 0.813 121 S HN 0.453 nan 8.310 nan 0.000 0.477 122 M N 0.735 120.300 119.600 -0.058 0.000 2.229 122 M HA -0.014 4.479 4.480 0.021 0.000 0.264 122 M C 2.231 178.485 176.300 -0.077 0.000 1.063 122 M CA 1.140 56.385 55.300 -0.092 0.000 1.114 122 M CB -0.505 31.993 32.600 -0.170 0.000 1.387 122 M HN 0.245 nan 8.290 nan 0.000 0.420 123 V N 0.084 119.960 119.914 -0.063 0.000 2.323 123 V HA -0.209 3.924 4.120 0.021 0.000 0.244 123 V C 2.224 178.304 176.094 -0.024 0.000 1.041 123 V CA 1.228 63.504 62.300 -0.039 0.000 1.025 123 V CB -0.482 31.325 31.823 -0.027 0.000 0.656 123 V HN 0.330 nan 8.190 nan 0.000 0.451 124 L N 0.040 121.250 121.223 -0.022 0.000 2.191 124 L HA -0.128 4.225 4.340 0.021 0.000 0.212 124 L C 2.515 179.378 176.870 -0.013 0.000 1.103 124 L CA 2.012 56.844 54.840 -0.014 0.000 0.769 124 L CB -1.579 40.473 42.059 -0.011 0.000 0.908 124 L HN 0.354 nan 8.230 nan 0.000 0.438 125 T N -1.185 113.358 114.554 -0.018 0.000 2.737 125 T HA -0.191 4.172 4.350 0.021 0.000 0.265 125 T C 1.967 176.658 174.700 -0.015 0.000 1.038 125 T CA 1.368 63.459 62.100 -0.015 0.000 1.144 125 T CB 0.005 68.861 68.868 -0.020 0.000 0.866 125 T HN 0.046 nan 8.240 nan 0.000 0.434 126 K N 0.684 121.070 120.400 -0.022 0.000 2.148 126 K HA 0.080 4.413 4.320 0.021 0.000 0.204 126 K C 2.037 178.632 176.600 -0.008 0.000 1.050 126 K CA 1.037 57.313 56.287 -0.018 0.000 0.942 126 K CB -0.363 32.122 32.500 -0.025 0.000 0.724 126 K HN 0.099 nan 8.250 nan 0.000 0.446 127 M N 0.888 120.484 119.600 -0.007 0.000 2.132 127 M HA -0.024 4.469 4.480 0.021 0.000 0.263 127 M C 1.904 178.202 176.300 -0.004 0.000 1.065 127 M CA 1.573 56.870 55.300 -0.004 0.000 1.122 127 M CB -0.421 32.176 32.600 -0.005 0.000 1.365 127 M HN 0.123 nan 8.290 nan 0.000 0.411 128 K N -0.035 120.363 120.400 -0.003 0.000 2.032 128 K HA -0.216 4.116 4.320 0.021 0.000 0.209 128 K C 1.686 178.291 176.600 0.008 0.000 1.048 128 K CA 1.955 58.243 56.287 0.002 0.000 0.927 128 K CB -0.117 32.384 32.500 0.002 0.000 0.712 128 K HN 0.436 nan 8.250 nan 0.000 0.441 129 E N 0.477 120.681 120.200 0.007 0.000 2.150 129 E HA -0.139 4.223 4.350 0.021 0.000 0.193 129 E C 2.068 178.681 176.600 0.021 0.000 0.985 129 E CA 1.010 57.418 56.400 0.013 0.000 0.814 129 E CB -0.069 29.635 29.700 0.007 0.000 0.752 129 E HN 0.350 nan 8.360 nan 0.000 0.466 130 I N 1.277 121.856 120.570 0.015 0.000 2.208 130 I HA -0.313 3.870 4.170 0.021 0.000 0.245 130 I C 2.514 178.654 176.117 0.039 0.000 1.097 130 I CA 1.109 62.422 61.300 0.021 0.000 1.363 130 I CB -0.274 37.729 38.000 0.004 0.000 1.051 130 I HN 0.125 nan 8.210 nan 0.000 0.413 131 A N 0.445 123.280 122.820 0.024 0.000 1.873 131 A HA -0.206 4.126 4.320 0.021 0.000 0.215 131 A C 2.157 179.790 177.584 0.083 0.000 1.186 131 A CA 1.522 53.581 52.037 0.038 0.000 0.616 131 A CB -0.633 18.372 19.000 0.009 0.000 0.823 131 A HN 0.438 nan 8.150 nan 0.000 0.442 132 E N -0.063 120.169 120.200 0.054 0.000 2.209 132 E HA -0.143 4.219 4.350 0.021 0.000 0.196 132 E C 2.133 178.767 176.600 0.057 0.000 0.993 132 E CA 0.881 57.311 56.400 0.049 0.000 0.819 132 E CB -0.278 29.440 29.700 0.030 0.000 0.745 132 E HN 0.638 nan 8.360 nan 0.000 0.477 133 A N 0.539 123.400 122.820 0.068 0.000 1.929 133 A HA -0.162 4.171 4.320 0.021 0.000 0.216 133 A C 1.954 179.588 177.584 0.085 0.000 1.176 133 A CA 0.972 53.047 52.037 0.062 0.000 0.628 133 A CB -0.508 18.527 19.000 0.059 0.000 0.816 133 A HN 0.377 nan 8.150 nan 0.000 0.444 134 Y N 0.103 120.398 120.300 -0.009 0.000 2.243 134 Y HA 0.048 4.611 4.550 0.021 0.000 0.293 134 Y C 1.835 177.729 175.900 -0.011 0.000 1.124 134 Y CA 1.551 59.645 58.100 -0.011 0.000 1.159 134 Y CB -0.037 38.414 38.460 -0.016 0.000 1.008 134 Y HN 0.170 nan 8.280 nan 0.000 0.527 135 L N -0.572 120.761 121.223 0.183 0.000 2.341 135 L HA 0.125 4.478 4.340 0.021 0.000 0.214 135 L C 1.658 178.537 176.870 0.015 0.000 1.115 135 L CA 0.742 55.636 54.840 0.090 0.000 0.820 135 L CB -0.730 41.396 42.059 0.111 0.000 0.944 135 L HN 0.476 nan 8.230 nan 0.000 0.452 136 G N 1.776 110.583 108.800 0.012 0.000 2.249 136 G HA2 -0.302 3.671 3.960 0.021 0.000 0.273 136 G HA3 -0.302 3.671 3.960 0.021 0.000 0.273 136 G C 0.094 174.997 174.900 0.006 0.000 1.036 136 G CA 0.859 45.958 45.100 -0.002 0.000 0.824 136 G HN 0.536 nan 8.290 nan 0.000 0.504 137 K N -1.310 119.100 120.400 0.017 0.000 2.562 137 K HA 0.578 4.911 4.320 0.021 0.000 0.267 137 K C -0.038 176.574 176.600 0.020 0.000 0.938 137 K CA -0.343 55.954 56.287 0.016 0.000 0.840 137 K CB 0.563 33.073 32.500 0.017 0.000 1.390 137 K HN 0.485 nan 8.250 nan 0.000 0.428 138 T N -0.252 114.312 114.554 0.016 0.000 2.908 138 T HA 0.157 4.520 4.350 0.021 0.000 0.301 138 T C 0.446 175.157 174.700 0.017 0.000 1.019 138 T CA -0.581 61.529 62.100 0.016 0.000 1.152 138 T CB 0.475 69.351 68.868 0.014 0.000 0.966 138 T HN 0.339 nan 8.240 nan 0.000 0.540 139 V N 4.039 123.963 119.914 0.017 0.000 2.439 139 V HA 0.388 4.521 4.120 0.021 0.000 0.282 139 V C 0.860 176.960 176.094 0.011 0.000 1.039 139 V CA -0.333 61.976 62.300 0.015 0.000 0.913 139 V CB 1.369 33.201 31.823 0.015 0.000 0.983 139 V HN 1.211 nan 8.190 nan 0.000 0.460 140 T N 2.537 117.096 114.554 0.010 0.000 3.250 140 T HA 0.148 4.511 4.350 0.021 0.000 0.265 140 T C 0.589 175.292 174.700 0.005 0.000 0.973 140 T CA -0.066 62.039 62.100 0.008 0.000 1.040 140 T CB 0.164 69.037 68.868 0.009 0.000 1.167 140 T HN 0.613 nan 8.240 nan 0.000 0.471 141 N N 1.608 120.310 118.700 0.005 0.000 2.444 141 N HA 0.604 5.357 4.740 0.021 0.000 0.271 141 N C -0.926 174.583 175.510 -0.002 0.000 1.069 141 N CA -0.333 52.718 53.050 0.002 0.000 0.965 141 N CB 1.110 39.599 38.487 0.003 0.000 1.092 141 N HN 0.378 nan 8.380 nan 0.000 0.476 142 A N 1.898 124.714 122.820 -0.007 0.000 2.549 142 A HA 0.522 4.854 4.320 0.021 0.000 0.297 142 A C -1.057 176.516 177.584 -0.019 0.000 1.061 142 A CA -0.567 51.463 52.037 -0.013 0.000 0.690 142 A CB 1.336 20.329 19.000 -0.012 0.000 1.287 142 A HN 0.391 nan 8.150 nan 0.000 0.402 143 V N 1.952 121.851 119.914 -0.025 0.000 2.370 143 V HA 0.470 4.602 4.120 0.021 0.000 0.283 143 V C -0.383 175.687 176.094 -0.040 0.000 1.023 143 V CA -0.398 61.882 62.300 -0.034 0.000 0.857 143 V CB 1.383 33.182 31.823 -0.040 0.000 0.985 143 V HN 0.659 nan 8.190 nan 0.000 0.443 144 V N 4.697 124.584 119.914 -0.046 0.000 2.417 144 V HA 0.460 4.593 4.120 0.021 0.000 0.291 144 V C 0.519 176.564 176.094 -0.082 0.000 1.024 144 V CA -0.535 61.732 62.300 -0.056 0.000 0.861 144 V CB 2.013 33.809 31.823 -0.045 0.000 0.985 144 V HN 0.995 nan 8.190 nan 0.000 0.436 145 T N 2.394 116.885 114.554 -0.103 0.000 2.899 145 T HA 0.790 5.153 4.350 0.021 0.000 0.284 145 T C -0.408 174.163 174.700 -0.214 0.000 1.004 145 T CA -0.616 61.396 62.100 -0.146 0.000 1.043 145 T CB 1.894 70.680 68.868 -0.138 0.000 1.013 145 T HN 0.404 nan 8.240 nan 0.000 0.518 146 V N 1.924 121.664 119.914 -0.291 0.000 3.178 146 V HA 0.456 4.589 4.120 0.021 0.000 0.302 146 V C -2.625 173.107 176.094 -0.602 0.000 1.262 146 V CA -2.261 59.736 62.300 -0.506 0.000 1.030 146 V CB 2.608 34.176 31.823 -0.426 0.000 1.074 146 V HN 0.759 nan 8.190 nan 0.000 0.438 147 P HA 0.167 nan 4.420 nan 0.000 0.269 147 P C 0.263 177.203 177.300 -0.599 0.000 1.215 147 P CA 0.279 62.874 63.100 -0.842 0.000 0.780 147 P CB 0.731 31.628 31.700 -1.338 0.000 0.898 148 A N 2.652 125.269 122.820 -0.339 0.000 2.015 148 A HA -0.188 4.145 4.320 0.021 0.000 0.219 148 A C 1.632 179.197 177.584 -0.031 0.000 1.163 148 A CA 1.458 53.412 52.037 -0.138 0.000 0.646 148 A CB -1.626 17.349 19.000 -0.042 0.000 0.806 148 A HN 0.753 nan 8.150 nan 0.000 0.448 149 Y N -3.598 116.729 120.300 0.045 0.000 2.516 149 Y HA 0.351 4.914 4.550 0.022 0.000 0.291 149 Y C 0.418 176.421 175.900 0.171 0.000 1.131 149 Y CA -1.366 56.782 58.100 0.081 0.000 1.281 149 Y CB -0.803 37.691 38.460 0.057 0.000 1.013 149 Y HN 0.065 nan 8.280 nan 0.000 0.554 150 F N 4.071 123.854 119.950 -0.279 0.000 2.629 150 F HA 0.006 4.544 4.527 0.019 0.000 0.369 150 F C 0.720 176.473 175.800 -0.079 0.000 1.125 150 F CA -0.662 57.237 58.000 -0.169 0.000 1.330 150 F CB -0.056 38.804 39.000 -0.234 0.000 1.071 150 F HN 0.323 nan 8.300 nan 0.000 0.595 151 N N 0.906 119.603 118.700 -0.005 0.000 2.478 151 N HA 0.190 4.942 4.740 0.021 0.000 0.275 151 N C 0.376 175.865 175.510 -0.035 0.000 1.221 151 N CA -0.554 52.475 53.050 -0.035 0.000 0.979 151 N CB 0.307 38.751 38.487 -0.073 0.000 1.202 151 N HN 0.339 nan 8.380 nan 0.000 0.564 152 D N -0.543 119.829 120.400 -0.047 0.000 2.116 152 D HA -0.211 4.442 4.640 0.021 0.000 0.193 152 D C 1.581 177.860 176.300 -0.034 0.000 0.998 152 D CA 1.476 55.456 54.000 -0.033 0.000 0.836 152 D CB -0.577 40.199 40.800 -0.040 0.000 0.951 152 D HN 0.563 nan 8.370 nan 0.000 0.449 153 S N 0.023 115.689 115.700 -0.056 0.000 2.359 153 S HA -0.243 4.240 4.470 0.021 0.000 0.223 153 S C 1.876 176.432 174.600 -0.073 0.000 1.039 153 S CA 1.582 59.744 58.200 -0.064 0.000 1.042 153 S CB -0.147 63.007 63.200 -0.077 0.000 0.915 153 S HN 0.303 nan 8.310 nan 0.000 0.439 154 Q N 0.011 119.736 119.800 -0.125 0.000 2.124 154 Q HA -0.076 4.277 4.340 0.021 0.000 0.202 154 Q C 2.500 178.533 176.000 0.055 0.000 0.977 154 Q CA 1.266 56.969 55.803 -0.167 0.000 0.850 154 Q CB -0.198 28.167 28.738 -0.621 0.000 0.901 154 Q HN 0.502 nan 8.270 nan 0.000 0.429 155 R N 0.332 120.881 120.500 0.082 0.000 2.081 155 R HA -0.171 4.181 4.340 0.021 0.000 0.235 155 R C 2.303 178.630 176.300 0.044 0.000 1.131 155 R CA 1.380 57.537 56.100 0.095 0.000 0.960 155 R CB -0.138 30.195 30.300 0.054 0.000 0.856 155 R HN 0.128 nan 8.270 nan 0.000 0.436 156 Q N 0.501 120.310 119.800 0.015 0.000 2.119 156 Q HA -0.034 4.319 4.340 0.021 0.000 0.201 156 Q C 1.852 177.852 176.000 0.000 0.000 0.972 156 Q CA 1.838 57.642 55.803 0.001 0.000 0.847 156 Q CB -0.132 28.599 28.738 -0.012 0.000 0.903 156 Q HN 0.350 nan 8.270 nan 0.000 0.433 157 A N -1.052 121.767 122.820 -0.001 0.000 1.898 157 A HA -0.127 4.205 4.320 0.021 0.000 0.216 157 A C 2.271 179.870 177.584 0.025 0.000 1.181 157 A CA 1.812 53.848 52.037 -0.002 0.000 0.620 157 A CB -0.895 18.096 19.000 -0.015 0.000 0.819 157 A HN 0.428 nan 8.150 nan 0.000 0.442 158 T N -0.577 114.011 114.554 0.055 0.000 2.833 158 T HA -0.108 4.254 4.350 0.021 0.000 0.269 158 T C 1.949 176.664 174.700 0.025 0.000 1.054 158 T CA 1.662 63.797 62.100 0.059 0.000 1.135 158 T CB -0.111 68.811 68.868 0.090 0.000 0.869 158 T HN 0.580 nan 8.240 nan 0.000 0.466 159 K N 0.580 120.992 120.400 0.019 0.000 2.116 159 K HA -0.101 4.232 4.320 0.021 0.000 0.203 159 K C 1.629 178.233 176.600 0.007 0.000 1.052 159 K CA 1.159 57.450 56.287 0.007 0.000 0.952 159 K CB 0.035 32.538 32.500 0.004 0.000 0.729 159 K HN 0.147 nan 8.250 nan 0.000 0.446 160 D N 0.771 121.175 120.400 0.006 0.000 2.144 160 D HA -0.133 4.519 4.640 0.021 0.000 0.199 160 D C 1.736 178.045 176.300 0.015 0.000 0.984 160 D CA 1.209 55.213 54.000 0.006 0.000 0.834 160 D CB -0.161 40.637 40.800 -0.003 0.000 0.955 160 D HN 0.318 nan 8.370 nan 0.000 0.465 161 A N 0.730 123.560 122.820 0.018 0.000 1.978 161 A HA -0.063 4.270 4.320 0.021 0.000 0.220 161 A C 2.331 179.923 177.584 0.014 0.000 1.170 161 A CA 2.090 54.140 52.037 0.021 0.000 0.636 161 A CB -0.885 18.127 19.000 0.020 0.000 0.810 161 A HN 0.324 nan 8.150 nan 0.000 0.448 162 G N -0.902 107.903 108.800 0.009 0.000 2.411 162 G HA2 -0.075 3.898 3.960 0.021 0.000 0.213 162 G HA3 -0.075 3.898 3.960 0.021 0.000 0.213 162 G C 1.733 176.638 174.900 0.008 0.000 1.166 162 G CA 1.718 46.821 45.100 0.005 0.000 0.802 162 G HN 0.685 nan 8.290 nan 0.000 0.533 163 T N -0.412 114.148 114.554 0.010 0.000 2.915 163 T HA 0.062 4.424 4.350 0.021 0.000 0.269 163 T C 2.340 177.051 174.700 0.018 0.000 1.071 163 T CA 0.730 62.837 62.100 0.012 0.000 1.132 163 T CB -0.255 68.619 68.868 0.011 0.000 0.878 163 T HN 0.227 nan 8.240 nan 0.000 0.479 164 I N 1.365 121.949 120.570 0.023 0.000 2.493 164 I HA 0.033 4.215 4.170 0.021 0.000 0.254 164 I C 2.539 178.673 176.117 0.029 0.000 1.160 164 I CA 1.013 62.333 61.300 0.033 0.000 1.445 164 I CB -0.335 37.693 38.000 0.046 0.000 1.086 164 I HN 0.368 nan 8.210 nan 0.000 0.433 165 A N 0.520 123.351 122.820 0.020 0.000 2.532 165 A HA 0.457 4.790 4.320 0.021 0.000 0.273 165 A C 1.520 179.112 177.584 0.013 0.000 1.342 165 A CA 0.380 52.426 52.037 0.014 0.000 0.929 165 A CB -0.681 18.322 19.000 0.006 0.000 1.051 165 A HN 0.500 nan 8.150 nan 0.000 0.521 166 G N -0.919 107.891 108.800 0.015 0.000 2.249 166 G HA2 -0.190 3.782 3.960 0.021 0.000 0.273 166 G HA3 -0.190 3.782 3.960 0.021 0.000 0.273 166 G C -0.230 174.676 174.900 0.010 0.000 1.036 166 G CA 0.501 45.609 45.100 0.014 0.000 0.824 166 G HN 0.454 nan 8.290 nan 0.000 0.504 167 L N 0.097 121.325 121.223 0.008 0.000 2.317 167 L HA 0.626 4.979 4.340 0.021 0.000 0.281 167 L C 0.121 176.994 176.870 0.004 0.000 1.024 167 L CA -1.497 53.346 54.840 0.005 0.000 0.810 167 L CB 1.804 43.864 42.059 0.002 0.000 1.240 167 L HN 0.253 nan 8.230 nan 0.000 0.427 168 N N 2.209 120.911 118.700 0.003 0.000 2.439 168 N HA 0.263 5.016 4.740 0.021 0.000 0.249 168 N C -1.153 174.357 175.510 -0.001 0.000 1.003 168 N CA -0.340 52.711 53.050 0.003 0.000 0.942 168 N CB 1.004 39.493 38.487 0.004 0.000 1.115 168 N HN 0.282 nan 8.380 nan 0.000 0.505 169 V N 6.439 126.351 119.914 -0.002 0.000 2.313 169 V HA 0.052 4.185 4.120 0.021 0.000 0.252 169 V C 1.821 177.911 176.094 -0.007 0.000 1.112 169 V CA -0.235 62.060 62.300 -0.007 0.000 0.984 169 V CB -0.224 31.595 31.823 -0.007 0.000 1.157 169 V HN 0.748 nan 8.190 nan 0.000 0.493 170 L N 2.920 124.138 121.223 -0.009 0.000 2.051 170 L HA -0.099 4.254 4.340 0.021 0.000 0.214 170 L C 1.358 178.222 176.870 -0.010 0.000 1.076 170 L CA 1.706 56.541 54.840 -0.008 0.000 0.758 170 L CB -0.214 41.839 42.059 -0.010 0.000 0.890 170 L HN 0.618 nan 8.230 nan 0.000 0.433 171 R N -1.118 119.372 120.500 -0.017 0.000 2.709 171 R HA 0.381 4.734 4.340 0.021 0.000 0.270 171 R C -1.846 174.435 176.300 -0.031 0.000 1.038 171 R CA -0.706 55.382 56.100 -0.020 0.000 0.872 171 R CB 1.618 31.906 30.300 -0.020 0.000 1.259 171 R HN -0.170 nan 8.270 nan 0.000 0.473 172 I N 5.387 125.937 120.570 -0.034 0.000 2.362 172 I HA 0.382 4.564 4.170 0.021 0.000 0.289 172 I C 0.329 176.406 176.117 -0.068 0.000 0.994 172 I CA -0.607 60.663 61.300 -0.050 0.000 1.158 172 I CB 1.225 39.202 38.000 -0.037 0.000 1.315 172 I HN 0.550 nan 8.210 nan 0.000 0.451 173 I N 3.856 124.369 120.570 -0.095 0.000 2.797 173 I HA 0.581 4.764 4.170 0.021 0.000 0.307 173 I C -0.215 175.808 176.117 -0.157 0.000 1.033 173 I CA -0.904 60.322 61.300 -0.124 0.000 1.071 173 I CB 1.962 39.876 38.000 -0.143 0.000 1.255 173 I HN 0.308 nan 8.210 nan 0.000 0.445 174 N N 3.133 121.727 118.700 -0.177 0.000 2.530 174 N HA 0.096 4.848 4.740 0.021 0.000 0.273 174 N C 0.490 175.883 175.510 -0.195 0.000 1.173 174 N CA -0.151 52.782 53.050 -0.194 0.000 0.967 174 N CB 1.394 39.783 38.487 -0.164 0.000 1.109 174 N HN 0.699 nan 8.380 nan 0.000 0.453 175 E N 1.616 121.695 120.200 -0.201 0.000 2.097 175 E HA -0.177 4.186 4.350 0.021 0.000 0.196 175 E C -0.854 175.676 176.600 -0.116 0.000 1.000 175 E CA 1.366 57.672 56.400 -0.157 0.000 0.804 175 E CB -0.602 28.994 29.700 -0.174 0.000 0.740 175 E HN 0.522 nan 8.360 nan 0.000 0.454 176 P HA -0.119 nan 4.420 nan 0.000 0.217 176 P C 1.180 178.416 177.300 -0.107 0.000 1.150 176 P CA 1.448 64.503 63.100 -0.074 0.000 0.832 176 P CB 0.045 31.711 31.700 -0.056 0.000 0.787 177 T N -0.448 113.979 114.554 -0.212 0.000 2.701 177 T HA -0.094 4.268 4.350 0.021 0.000 0.263 177 T C 1.961 176.452 174.700 -0.350 0.000 1.040 177 T CA 1.537 63.366 62.100 -0.451 0.000 1.147 177 T CB -1.145 67.318 68.868 -0.674 0.000 0.865 177 T HN 0.006 nan 8.240 nan 0.000 0.426 178 A N 1.814 124.494 122.820 -0.233 0.000 1.927 178 A HA -0.040 4.293 4.320 0.021 0.000 0.220 178 A C 2.634 180.204 177.584 -0.024 0.000 1.185 178 A CA 2.242 54.207 52.037 -0.120 0.000 0.639 178 A CB -1.299 17.651 19.000 -0.083 0.000 0.820 178 A HN 0.536 nan 8.150 nan 0.000 0.451 179 A N -0.193 122.621 122.820 -0.009 0.000 1.851 179 A HA 0.085 4.417 4.320 0.021 0.000 0.216 179 A C 2.600 180.265 177.584 0.135 0.000 1.195 179 A CA 2.706 54.789 52.037 0.077 0.000 0.622 179 A CB -1.369 17.665 19.000 0.056 0.000 0.831 179 A HN 1.305 nan 8.150 nan 0.000 0.444 180 A N -0.121 122.747 122.820 0.080 0.000 1.927 180 A HA -0.201 4.132 4.320 0.021 0.000 0.220 180 A C 2.146 179.856 177.584 0.209 0.000 1.185 180 A CA 1.838 53.969 52.037 0.157 0.000 0.639 180 A CB -0.783 18.348 19.000 0.219 0.000 0.820 180 A HN 0.552 nan 8.150 nan 0.000 0.451 181 I N -0.425 120.226 120.570 0.135 0.000 2.208 181 I HA -0.310 3.873 4.170 0.021 0.000 0.245 181 I C 2.943 179.150 176.117 0.150 0.000 1.097 181 I CA 1.119 62.511 61.300 0.153 0.000 1.363 181 I CB -0.458 37.579 38.000 0.061 0.000 1.051 181 I HN 0.389 nan 8.210 nan 0.000 0.413 182 A N -0.146 122.758 122.820 0.139 0.000 2.024 182 A HA -0.217 4.116 4.320 0.021 0.000 0.220 182 A C 1.795 179.295 177.584 -0.141 0.000 1.164 182 A CA 1.476 53.543 52.037 0.050 0.000 0.643 182 A CB -0.790 18.138 19.000 -0.120 0.000 0.806 182 A HN 0.514 nan 8.150 nan 0.000 0.451 183 Y N -0.394 119.883 120.300 -0.039 0.000 2.493 183 Y HA 0.349 4.911 4.550 0.021 0.000 0.275 183 Y C 1.651 177.566 175.900 0.025 0.000 1.183 183 Y CA 0.037 58.119 58.100 -0.030 0.000 1.258 183 Y CB -0.119 38.325 38.460 -0.026 0.000 1.108 183 Y HN 0.400 nan 8.280 nan 0.000 0.521 184 G N 1.122 110.016 108.800 0.156 0.000 2.390 184 G HA2 -0.310 3.663 3.960 0.021 0.000 0.299 184 G HA3 -0.310 3.663 3.960 0.021 0.000 0.299 184 G C 0.832 175.808 174.900 0.127 0.000 1.002 184 G CA 0.690 45.867 45.100 0.129 0.000 0.979 184 G HN 0.551 nan 8.290 nan 0.000 0.513 185 L N -0.317 121.002 121.223 0.161 0.000 2.492 185 L HA 0.067 4.420 4.340 0.021 0.000 0.223 185 L C 2.459 179.359 176.870 0.050 0.000 1.132 185 L CA 1.096 56.002 54.840 0.111 0.000 0.850 185 L CB -0.229 41.903 42.059 0.122 0.000 0.966 185 L HN 0.490 nan 8.230 nan 0.000 0.454 186 D N 0.330 120.774 120.400 0.073 0.000 2.149 186 D HA -0.161 4.492 4.640 0.021 0.000 0.206 186 D C 1.516 177.783 176.300 -0.055 0.000 0.967 186 D CA 0.811 54.767 54.000 -0.075 0.000 0.848 186 D CB -0.328 40.461 40.800 -0.018 0.000 0.998 186 D HN 0.131 nan 8.370 nan 0.000 0.474 187 K N 0.250 120.654 120.400 0.008 0.000 2.616 187 K HA -0.022 4.311 4.320 0.021 0.000 0.192 187 K C 1.574 178.174 176.600 0.000 0.000 1.031 187 K CA 0.304 56.594 56.287 0.004 0.000 1.004 187 K CB 0.000 32.516 32.500 0.026 0.000 0.810 187 K HN 0.123 nan 8.250 nan 0.000 0.497 188 K N 1.438 121.833 120.400 -0.008 0.000 2.387 188 K HA 0.053 4.386 4.320 0.021 0.000 0.198 188 K C -0.383 176.201 176.600 -0.026 0.000 1.022 188 K CA -0.125 56.158 56.287 -0.006 0.000 1.128 188 K CB 0.403 32.905 32.500 0.005 0.000 0.853 188 K HN -0.130 nan 8.250 nan 0.000 0.523 189 V N 1.111 120.998 119.914 -0.045 0.000 2.901 189 V HA -0.140 3.993 4.120 0.021 0.000 0.290 189 V C 1.188 177.259 176.094 -0.038 0.000 1.326 189 V CA 1.374 63.641 62.300 -0.057 0.000 1.395 189 V CB 0.380 32.169 31.823 -0.056 0.000 0.849 189 V HN 0.737 nan 8.190 nan 0.000 0.504 190 G N 3.043 111.816 108.800 -0.045 0.000 2.687 190 G HA2 0.518 4.490 3.960 0.021 0.000 0.106 190 G HA3 0.518 4.490 3.960 0.021 0.000 0.106 190 G C -0.086 174.793 174.900 -0.036 0.000 1.082 190 G CA 0.279 45.362 45.100 -0.028 0.000 1.394 190 G HN 1.174 nan 8.290 nan 0.000 0.627 191 A N 0.221 123.022 122.820 -0.031 0.000 2.296 191 A HA 0.625 4.958 4.320 0.021 0.000 0.264 191 A C 0.434 177.964 177.584 -0.091 0.000 1.097 191 A CA 0.478 52.494 52.037 -0.034 0.000 0.811 191 A CB 0.241 19.245 19.000 0.006 0.000 1.072 191 A HN 0.683 nan 8.150 nan 0.000 0.495 192 E N -0.101 120.039 120.200 -0.101 0.000 2.373 192 E HA 0.280 4.642 4.350 0.021 0.000 0.267 192 E C -0.452 175.947 176.600 -0.334 0.000 1.032 192 E CA -0.005 56.301 56.400 -0.156 0.000 0.889 192 E CB 0.390 30.030 29.700 -0.100 0.000 0.984 192 E HN 0.506 nan 8.360 nan 0.000 0.425 193 R N 3.155 123.432 120.500 -0.373 0.000 2.621 193 R HA 0.373 4.726 4.340 0.021 0.000 0.292 193 R C -0.813 175.278 176.300 -0.349 0.000 0.969 193 R CA -0.951 54.774 56.100 -0.625 0.000 0.887 193 R CB 1.457 31.529 30.300 -0.381 0.000 1.180 193 R HN 0.512 nan 8.270 nan 0.000 0.450 194 N N 1.409 119.944 118.700 -0.275 0.000 2.430 194 N HA 0.386 5.139 4.740 0.021 0.000 0.292 194 N C -1.051 174.477 175.510 0.030 0.000 1.051 194 N CA -0.338 52.706 53.050 -0.009 0.000 0.917 194 N CB 2.308 40.864 38.487 0.114 0.000 1.164 194 N HN 0.158 nan 8.380 nan 0.000 0.484 195 V N 2.497 122.430 119.914 0.030 0.000 2.577 195 V HA 0.382 4.514 4.120 0.021 0.000 0.303 195 V C -0.227 175.889 176.094 0.037 0.000 1.042 195 V CA -0.818 61.498 62.300 0.026 0.000 0.872 195 V CB 2.346 34.194 31.823 0.041 0.000 0.998 195 V HN 0.480 nan 8.190 nan 0.000 0.423 196 L N 5.883 127.117 121.223 0.019 0.000 2.276 196 L HA 0.568 4.921 4.340 0.021 0.000 0.286 196 L C -0.745 176.173 176.870 0.081 0.000 1.024 196 L CA -0.458 54.423 54.840 0.068 0.000 0.826 196 L CB 0.704 42.827 42.059 0.107 0.000 1.211 196 L HN 0.480 nan 8.230 nan 0.000 0.422 197 I N 5.324 125.943 120.570 0.081 0.000 2.312 197 I HA 0.111 4.294 4.170 0.021 0.000 0.291 197 I C -0.375 175.836 176.117 0.157 0.000 1.031 197 I CA -0.027 61.325 61.300 0.086 0.000 1.293 197 I CB 0.679 38.702 38.000 0.037 0.000 1.403 197 I HN 0.507 nan 8.210 nan 0.000 0.484 198 F N 6.643 126.633 119.950 0.068 0.000 2.313 198 F HA 0.335 4.875 4.527 0.022 0.000 0.369 198 F C 0.045 175.951 175.800 0.176 0.000 1.109 198 F CA -0.541 57.551 58.000 0.153 0.000 1.132 198 F CB 0.367 39.476 39.000 0.181 0.000 1.291 198 F HN 0.384 nan 8.300 nan 0.000 0.496 199 D N 6.496 126.922 120.400 0.044 0.000 2.392 199 D HA 0.235 4.888 4.640 0.021 0.000 0.228 199 D C -1.530 174.881 176.300 0.184 0.000 1.074 199 D CA -0.317 53.752 54.000 0.115 0.000 0.838 199 D CB 1.453 42.278 40.800 0.042 0.000 1.067 199 D HN 0.519 nan 8.370 nan 0.000 0.511 200 L N 4.933 126.306 121.223 0.251 0.000 2.384 200 L HA 0.573 4.926 4.340 0.021 0.000 0.261 200 L C 0.265 177.282 176.870 0.244 0.000 1.024 200 L CA -0.361 54.633 54.840 0.257 0.000 0.899 200 L CB 1.182 43.374 42.059 0.221 0.000 1.243 200 L HN 0.380 nan 8.230 nan 0.000 0.449 201 G N 1.942 110.869 108.800 0.212 0.000 2.509 201 G HA2 0.390 4.363 3.960 0.021 0.000 0.269 201 G HA3 0.390 4.363 3.960 0.021 0.000 0.269 201 G C 0.784 175.811 174.900 0.212 0.000 1.416 201 G CA -0.111 45.119 45.100 0.216 0.000 1.052 201 G HN 0.683 nan 8.290 nan 0.000 0.542 202 G N -1.495 107.445 108.800 0.233 0.000 2.443 202 G HA2 0.292 4.265 3.960 0.021 0.000 0.219 202 G HA3 0.292 4.265 3.960 0.021 0.000 0.219 202 G C 1.027 175.997 174.900 0.116 0.000 1.131 202 G CA 1.468 46.684 45.100 0.193 0.000 0.775 202 G HN 1.366 nan 8.290 nan 0.000 0.547 203 G N -1.637 107.231 108.800 0.113 0.000 3.934 203 G HA2 0.344 4.316 3.960 0.021 0.000 0.212 203 G HA3 0.344 4.316 3.960 0.021 0.000 0.212 203 G C -0.094 174.853 174.900 0.079 0.000 1.126 203 G CA 0.370 45.519 45.100 0.082 0.000 0.877 203 G HN 0.279 nan 8.290 nan 0.000 0.556 204 T N 0.697 115.309 114.554 0.096 0.000 2.893 204 T HA 0.641 5.004 4.350 0.021 0.000 0.291 204 T C -1.871 172.934 174.700 0.175 0.000 1.028 204 T CA -0.531 61.626 62.100 0.094 0.000 0.995 204 T CB 2.508 71.421 68.868 0.074 0.000 1.051 204 T HN 0.149 nan 8.240 nan 0.000 0.470 205 F N 2.270 122.191 119.950 -0.048 0.000 2.539 205 F HA 0.579 5.118 4.527 0.021 0.000 0.318 205 F C -1.549 174.187 175.800 -0.106 0.000 1.135 205 F CA -1.365 56.578 58.000 -0.095 0.000 0.915 205 F CB 1.448 40.386 39.000 -0.104 0.000 1.176 205 F HN 0.472 nan 8.300 nan 0.000 0.440 206 D N 5.337 125.435 120.400 -0.504 0.000 2.896 206 D HA 0.458 5.110 4.640 0.021 0.000 0.241 206 D C -1.332 174.617 176.300 -0.586 0.000 1.188 206 D CA -0.205 53.488 54.000 -0.511 0.000 0.879 206 D CB 3.117 43.849 40.800 -0.113 0.000 1.553 206 D HN 0.265 nan 8.370 nan 0.000 0.515 207 V N 1.371 120.957 119.914 -0.548 0.000 2.513 207 V HA 0.559 4.692 4.120 0.021 0.000 0.299 207 V C -0.046 175.971 176.094 -0.128 0.000 1.035 207 V CA -0.360 61.749 62.300 -0.318 0.000 0.889 207 V CB 1.867 33.512 31.823 -0.296 0.000 0.988 207 V HN 0.492 nan 8.190 nan 0.000 0.440 208 S N 4.933 120.611 115.700 -0.037 0.000 2.571 208 S HA 0.644 5.126 4.470 0.021 0.000 0.284 208 S C -0.911 173.713 174.600 0.041 0.000 1.128 208 S CA -0.462 57.739 58.200 0.003 0.000 0.970 208 S CB 1.559 64.758 63.200 -0.001 0.000 1.039 208 S HN 0.473 nan 8.310 nan 0.000 0.485 209 I N 4.092 124.691 120.570 0.049 0.000 2.359 209 I HA 0.389 4.571 4.170 0.021 0.000 0.284 209 I C -0.552 175.602 176.117 0.063 0.000 1.018 209 I CA -0.257 61.082 61.300 0.065 0.000 1.173 209 I CB 0.591 38.635 38.000 0.074 0.000 1.326 209 I HN 0.466 nan 8.210 nan 0.000 0.462 210 L N 5.308 126.573 121.223 0.070 0.000 2.334 210 L HA 0.586 4.939 4.340 0.021 0.000 0.272 210 L C 0.270 177.177 176.870 0.063 0.000 1.020 210 L CA -0.486 54.409 54.840 0.091 0.000 0.812 210 L CB 1.928 44.078 42.059 0.151 0.000 1.264 210 L HN 0.420 nan 8.230 nan 0.000 0.439 211 T N 2.997 117.582 114.554 0.050 0.000 2.815 211 T HA 0.605 4.968 4.350 0.021 0.000 0.289 211 T C -0.310 174.357 174.700 -0.055 0.000 1.000 211 T CA -0.257 61.836 62.100 -0.012 0.000 0.958 211 T CB 0.778 69.640 68.868 -0.010 0.000 0.944 211 T HN 0.251 nan 8.240 nan 0.000 0.442 212 I N 2.444 122.935 120.570 -0.133 0.000 2.562 212 I HA 0.865 5.048 4.170 0.021 0.000 0.301 212 I C -0.057 175.924 176.117 -0.228 0.000 1.003 212 I CA -1.016 60.122 61.300 -0.270 0.000 1.127 212 I CB 1.850 39.626 38.000 -0.374 0.000 1.304 212 I HN 0.705 nan 8.210 nan 0.000 0.446 213 A N 4.184 126.861 122.820 -0.239 0.000 2.560 213 A HA 0.630 4.963 4.320 0.021 0.000 0.300 213 A C -0.028 177.466 177.584 -0.150 0.000 1.062 213 A CA -0.068 51.871 52.037 -0.164 0.000 0.767 213 A CB 0.916 19.847 19.000 -0.115 0.000 1.288 213 A HN 1.782 nan 8.150 nan 0.000 0.396 214 A N 0.994 123.742 122.820 -0.120 0.000 2.822 214 A HA 0.315 4.648 4.320 0.021 0.000 0.287 214 A C 2.143 179.658 177.584 -0.115 0.000 1.479 214 A CA 2.037 54.019 52.037 -0.092 0.000 0.779 214 A CB -1.863 17.099 19.000 -0.063 0.000 1.022 214 A HN 3.201 nan 8.150 nan 0.000 0.532 215 G N -2.461 106.234 108.800 -0.176 0.000 2.187 215 G HA2 -0.221 3.752 3.960 0.021 0.000 0.261 215 G HA3 -0.221 3.752 3.960 0.021 0.000 0.261 215 G C 0.004 174.761 174.900 -0.239 0.000 1.000 215 G CA 0.647 45.624 45.100 -0.205 0.000 0.718 215 G HN 1.372 nan 8.290 nan 0.000 0.519 216 I N -0.098 120.309 120.570 -0.273 0.000 2.441 216 I HA 0.572 4.755 4.170 0.021 0.000 0.295 216 I C -0.196 175.751 176.117 -0.283 0.000 0.994 216 I CA -1.350 59.849 61.300 -0.169 0.000 1.144 216 I CB 1.313 39.272 38.000 -0.068 0.000 1.314 216 I HN -0.054 nan 8.210 nan 0.000 0.445 217 F N 4.046 123.993 119.950 -0.005 0.000 2.427 217 F HA 0.386 4.927 4.527 0.022 0.000 0.346 217 F C 0.629 176.428 175.800 -0.002 0.000 1.120 217 F CA -0.470 57.527 58.000 -0.006 0.000 1.033 217 F CB 1.229 40.225 39.000 -0.007 0.000 1.126 217 F HN 0.387 nan 8.300 nan 0.000 0.462 218 E N 3.084 123.385 120.200 0.168 0.000 2.199 218 E HA 0.442 4.804 4.350 0.021 0.000 0.265 218 E C -1.581 175.079 176.600 0.099 0.000 0.882 218 E CA -0.677 55.786 56.400 0.105 0.000 0.759 218 E CB 2.073 31.808 29.700 0.057 0.000 1.148 218 E HN 0.392 nan 8.360 nan 0.000 0.412 219 V N 6.572 126.534 119.914 0.080 0.000 2.372 219 V HA 0.081 4.214 4.120 0.021 0.000 0.261 219 V C 1.224 177.350 176.094 0.053 0.000 1.055 219 V CA -0.296 62.041 62.300 0.063 0.000 0.930 219 V CB 0.818 32.669 31.823 0.046 0.000 1.031 219 V HN 0.632 nan 8.190 nan 0.000 0.479 220 K N 2.807 123.238 120.400 0.052 0.000 2.021 220 K HA 0.071 4.403 4.320 0.021 0.000 0.205 220 K C 0.888 177.513 176.600 0.042 0.000 1.047 220 K CA 1.111 57.425 56.287 0.046 0.000 0.943 220 K CB 0.157 32.686 32.500 0.048 0.000 0.725 220 K HN 0.793 nan 8.250 nan 0.000 0.439 221 S N -0.568 115.157 115.700 0.041 0.000 2.570 221 S HA 0.451 4.934 4.470 0.021 0.000 0.270 221 S C -0.541 174.073 174.600 0.023 0.000 1.149 221 S CA -0.821 57.398 58.200 0.031 0.000 0.837 221 S CB 2.255 65.474 63.200 0.031 0.000 1.124 221 S HN 0.193 nan 8.310 nan 0.000 0.465 222 T N -1.467 113.093 114.554 0.010 0.000 2.906 222 T HA 0.925 5.288 4.350 0.021 0.000 0.295 222 T C -0.500 174.164 174.700 -0.061 0.000 1.061 222 T CA -0.279 61.817 62.100 -0.006 0.000 1.000 222 T CB 1.220 70.120 68.868 0.053 0.000 1.103 222 T HN 2.269 nan 8.240 nan 0.000 0.486 223 A N 0.390 123.132 122.820 -0.130 0.000 2.569 223 A HA 0.925 5.258 4.320 0.021 0.000 0.292 223 A C -0.080 177.304 177.584 -0.333 0.000 1.032 223 A CA -0.147 51.778 52.037 -0.186 0.000 0.669 223 A CB 0.725 19.650 19.000 -0.124 0.000 1.290 223 A HN 2.307 nan 8.150 nan 0.000 0.422 224 G N -0.189 108.409 108.800 -0.337 0.000 2.367 224 G HA2 0.501 4.474 3.960 0.021 0.000 0.272 224 G HA3 0.501 4.474 3.960 0.021 0.000 0.272 224 G C -2.355 172.414 174.900 -0.218 0.000 1.271 224 G CA 0.266 45.060 45.100 -0.510 0.000 0.893 224 G HN 1.052 nan 8.290 nan 0.000 0.485 225 D N -0.017 120.322 120.400 -0.101 0.000 2.686 225 D HA 0.505 5.158 4.640 0.021 0.000 0.249 225 D C 1.342 177.629 176.300 -0.021 0.000 1.260 225 D CA 0.289 54.309 54.000 0.033 0.000 0.910 225 D CB 1.699 42.626 40.800 0.211 0.000 1.323 225 D HN 0.534 nan 8.370 nan 0.000 0.561 226 T N 0.021 114.499 114.554 -0.127 0.000 3.148 226 T HA 0.029 4.391 4.350 0.021 0.000 0.253 226 T C 0.631 175.042 174.700 -0.483 0.000 1.134 226 T CA 0.597 62.533 62.100 -0.272 0.000 1.051 226 T CB -0.075 68.573 68.868 -0.366 0.000 0.959 226 T HN 0.398 nan 8.240 nan 0.000 0.525 227 H N 0.228 119.312 119.070 0.025 0.000 2.790 227 H HA 0.426 4.995 4.556 0.021 0.000 0.232 227 H C -0.845 174.468 175.328 -0.025 0.000 1.313 227 H CA -0.574 55.473 56.048 -0.002 0.000 1.011 227 H CB 0.487 30.223 29.762 -0.043 0.000 2.105 227 H HN 0.239 nan 8.280 nan 0.000 0.580 228 L N 0.748 122.006 121.223 0.058 0.000 2.436 228 L HA 0.745 5.098 4.340 0.021 0.000 0.268 228 L C -0.504 176.331 176.870 -0.059 0.000 0.974 228 L CA -0.105 54.724 54.840 -0.019 0.000 0.826 228 L CB 1.695 43.771 42.059 0.028 0.000 1.291 228 L HN 0.488 nan 8.230 nan 0.000 0.406 229 G N 1.955 110.608 108.800 -0.246 0.000 2.430 229 G HA2 0.385 4.358 3.960 0.021 0.000 0.300 229 G HA3 0.385 4.358 3.960 0.021 0.000 0.300 229 G C 0.379 174.989 174.900 -0.485 0.000 1.330 229 G CA 0.002 44.969 45.100 -0.221 0.000 0.813 229 G HN 0.852 nan 8.290 nan 0.000 0.487 230 G N -0.114 108.631 108.800 -0.091 0.000 2.649 230 G HA2 -0.258 3.714 3.960 0.021 0.000 0.220 230 G HA3 -0.258 3.714 3.960 0.021 0.000 0.220 230 G C 1.324 176.211 174.900 -0.022 0.000 1.189 230 G CA 1.971 47.136 45.100 0.109 0.000 0.777 230 G HN 0.790 nan 8.290 nan 0.000 0.602 231 E N 0.491 120.684 120.200 -0.013 0.000 2.108 231 E HA -0.215 4.147 4.350 0.021 0.000 0.203 231 E C 2.185 178.751 176.600 -0.056 0.000 1.022 231 E CA 1.398 57.801 56.400 0.004 0.000 0.823 231 E CB -0.234 29.477 29.700 0.018 0.000 0.744 231 E HN 0.452 nan 8.360 nan 0.000 0.456 232 D N 0.079 120.350 120.400 -0.216 0.000 2.116 232 D HA -0.167 4.486 4.640 0.021 0.000 0.193 232 D C 1.866 178.067 176.300 -0.166 0.000 0.998 232 D CA 1.140 54.989 54.000 -0.252 0.000 0.836 232 D CB -0.296 40.265 40.800 -0.400 0.000 0.951 232 D HN 0.159 nan 8.370 nan 0.000 0.449 233 F N 1.816 121.797 119.950 0.052 0.000 2.216 233 F HA -0.102 4.438 4.527 0.022 0.000 0.300 233 F C 2.177 178.059 175.800 0.138 0.000 1.085 233 F CA 0.611 58.631 58.000 0.034 0.000 1.326 233 F CB -0.767 38.342 39.000 0.182 0.000 1.027 233 F HN -0.125 nan 8.300 nan 0.000 0.497 234 D N -0.224 120.371 120.400 0.325 0.000 2.144 234 D HA -0.166 4.486 4.640 0.021 0.000 0.200 234 D C 1.935 178.357 176.300 0.204 0.000 0.978 234 D CA 1.059 55.231 54.000 0.287 0.000 0.833 234 D CB -0.714 40.208 40.800 0.203 0.000 0.961 234 D HN 0.249 nan 8.370 nan 0.000 0.470 235 N N 0.476 119.249 118.700 0.122 0.000 2.104 235 N HA -0.139 4.614 4.740 0.021 0.000 0.190 235 N C 1.685 177.243 175.510 0.080 0.000 1.024 235 N CA 0.902 53.999 53.050 0.078 0.000 0.853 235 N CB 0.203 38.703 38.487 0.022 0.000 1.008 235 N HN -0.075 nan 8.380 nan 0.000 0.424 236 R N 0.039 120.576 120.500 0.062 0.000 2.105 236 R HA -0.119 4.234 4.340 0.021 0.000 0.239 236 R C 2.093 178.431 176.300 0.062 0.000 1.135 236 R CA 1.034 57.143 56.100 0.014 0.000 0.967 236 R CB -0.663 29.590 30.300 -0.079 0.000 0.861 236 R HN 0.482 nan 8.270 nan 0.000 0.442 237 M N 0.061 119.758 119.600 0.161 0.000 2.288 237 M HA -0.066 4.427 4.480 0.021 0.000 0.266 237 M C 1.834 178.320 176.300 0.310 0.000 1.072 237 M CA 1.003 56.442 55.300 0.232 0.000 1.132 237 M CB 0.252 33.095 32.600 0.405 0.000 1.386 237 M HN -0.145 nan 8.290 nan 0.000 0.432 238 V N 1.450 121.526 119.914 0.269 0.000 2.358 238 V HA -0.253 3.880 4.120 0.021 0.000 0.246 238 V C 1.965 178.175 176.094 0.193 0.000 1.047 238 V CA 1.753 64.208 62.300 0.259 0.000 1.035 238 V CB -0.871 31.048 31.823 0.159 0.000 0.658 238 V HN 0.530 nan 8.190 nan 0.000 0.452 239 N N -0.470 118.303 118.700 0.122 0.000 2.216 239 N HA -0.162 4.590 4.740 0.021 0.000 0.183 239 N C 1.761 177.314 175.510 0.072 0.000 1.017 239 N CA 1.569 54.663 53.050 0.072 0.000 0.861 239 N CB -0.549 37.961 38.487 0.039 0.000 0.986 239 N HN 0.719 nan 8.380 nan 0.000 0.428 240 H N 0.612 119.663 119.070 -0.032 0.000 2.265 240 H HA -0.126 4.442 4.556 0.021 0.000 0.293 240 H C 1.564 176.851 175.328 -0.068 0.000 1.089 240 H CA 1.923 57.893 56.048 -0.131 0.000 1.244 240 H CB -0.607 28.965 29.762 -0.317 0.000 1.355 240 H HN 0.073 nan 8.280 nan 0.000 0.485 241 F N 0.003 119.931 119.950 -0.037 0.000 2.234 241 F HA -0.040 4.499 4.527 0.021 0.000 0.299 241 F C 2.603 178.389 175.800 -0.022 0.000 1.087 241 F CA 0.909 58.905 58.000 -0.006 0.000 1.340 241 F CB -0.493 38.660 39.000 0.254 0.000 1.031 241 F HN 0.226 nan 8.300 nan 0.000 0.500 242 I N -0.380 120.267 120.570 0.129 0.000 2.179 242 I HA -0.335 3.848 4.170 0.021 0.000 0.242 242 I C 2.637 178.770 176.117 0.027 0.000 1.088 242 I CA 1.277 62.583 61.300 0.009 0.000 1.357 242 I CB -0.754 37.231 38.000 -0.025 0.000 1.051 242 I HN 0.101 nan 8.210 nan 0.000 0.409 243 A N 0.426 123.252 122.820 0.011 0.000 1.858 243 A HA -0.290 4.043 4.320 0.021 0.000 0.216 243 A C 2.287 179.884 177.584 0.023 0.000 1.190 243 A CA 2.020 54.060 52.037 0.005 0.000 0.617 243 A CB -0.801 18.189 19.000 -0.017 0.000 0.827 243 A HN 0.509 nan 8.150 nan 0.000 0.443 244 E N -1.439 118.755 120.200 -0.011 0.000 2.130 244 E HA -0.249 4.114 4.350 0.021 0.000 0.196 244 E C 1.718 178.398 176.600 0.134 0.000 0.998 244 E CA 1.541 57.975 56.400 0.057 0.000 0.806 244 E CB -0.273 29.498 29.700 0.118 0.000 0.738 244 E HN 0.636 nan 8.360 nan 0.000 0.459 245 F N 1.246 121.171 119.950 -0.041 0.000 2.074 245 F HA -0.084 4.456 4.527 0.022 0.000 0.293 245 F C 2.419 178.210 175.800 -0.015 0.000 1.116 245 F CA 1.757 59.696 58.000 -0.101 0.000 1.212 245 F CB -0.114 38.682 39.000 -0.340 0.000 0.998 245 F HN -0.141 nan 8.300 nan 0.000 0.471 246 K N 0.174 120.732 120.400 0.264 0.000 2.286 246 K HA -0.261 4.072 4.320 0.021 0.000 0.203 246 K C 2.268 178.911 176.600 0.072 0.000 1.045 246 K CA 1.509 57.893 56.287 0.162 0.000 0.935 246 K CB -0.151 32.395 32.500 0.076 0.000 0.737 246 K HN 0.253 nan 8.250 nan 0.000 0.460 247 R N 0.069 120.587 120.500 0.030 0.000 2.156 247 R HA 0.025 4.378 4.340 0.021 0.000 0.207 247 R C 1.752 177.999 176.300 -0.088 0.000 1.040 247 R CA 0.711 56.802 56.100 -0.015 0.000 1.013 247 R CB 0.238 30.535 30.300 -0.006 0.000 0.931 247 R HN 0.035 nan 8.270 nan 0.000 0.465 248 K N -0.879 119.411 120.400 -0.184 0.000 2.098 248 K HA -0.016 4.316 4.320 0.021 0.000 0.203 248 K C 0.826 177.029 176.600 -0.661 0.000 1.051 248 K CA 0.834 56.855 56.287 -0.443 0.000 0.957 248 K CB 0.232 32.371 32.500 -0.601 0.000 0.738 248 K HN 0.358 nan 8.250 nan 0.000 0.447 249 H N 0.201 119.159 119.070 -0.187 0.000 2.674 249 H HA 0.220 4.789 4.556 0.021 0.000 0.274 249 H C -0.426 174.910 175.328 0.014 0.000 1.121 249 H CA -0.028 55.944 56.048 -0.126 0.000 1.132 249 H CB 0.638 30.234 29.762 -0.278 0.000 1.606 249 H HN 0.060 nan 8.280 nan 0.000 0.558 250 K N 1.598 122.048 120.400 0.084 0.000 3.077 250 K HA -0.162 4.170 4.320 0.021 0.000 0.264 250 K C -0.481 176.222 176.600 0.171 0.000 1.008 250 K CA 0.626 56.974 56.287 0.101 0.000 0.740 250 K CB -0.725 31.816 32.500 0.069 0.000 1.273 250 K HN 0.191 nan 8.250 nan 0.000 0.477 251 K N 1.212 121.773 120.400 0.269 0.000 2.507 251 K HA 0.200 4.533 4.320 0.021 0.000 0.251 251 K C -1.115 175.583 176.600 0.164 0.000 0.943 251 K CA -0.776 55.699 56.287 0.313 0.000 0.794 251 K CB 1.943 34.793 32.500 0.583 0.000 1.188 251 K HN 0.071 nan 8.250 nan 0.000 0.428 252 D N 2.898 123.282 120.400 -0.028 0.000 2.396 252 D HA 0.163 4.816 4.640 0.021 0.000 0.225 252 D C 1.136 177.124 176.300 -0.521 0.000 1.121 252 D CA -0.534 53.356 54.000 -0.183 0.000 0.853 252 D CB 0.477 41.219 40.800 -0.097 0.000 1.043 252 D HN 0.571 nan 8.370 nan 0.000 0.500 253 I N 0.843 120.959 120.570 -0.757 0.000 3.605 253 I HA 0.032 4.215 4.170 0.021 0.000 0.301 253 I C 0.904 176.688 176.117 -0.556 0.000 1.267 253 I CA -0.030 60.620 61.300 -1.084 0.000 1.236 253 I CB -0.028 37.365 38.000 -1.013 0.000 1.010 253 I HN 0.090 nan 8.210 nan 0.000 0.491 254 S N 1.345 116.836 115.700 -0.349 0.000 2.368 254 S HA -0.194 4.289 4.470 0.021 0.000 0.225 254 S C 1.896 176.418 174.600 -0.131 0.000 1.030 254 S CA 1.547 59.634 58.200 -0.188 0.000 0.999 254 S CB -0.385 62.741 63.200 -0.124 0.000 0.844 254 S HN 0.692 nan 8.310 nan 0.000 0.459 255 E N 2.642 122.770 120.200 -0.120 0.000 2.048 255 E HA -0.233 4.130 4.350 0.021 0.000 0.202 255 E C 0.770 177.363 176.600 -0.013 0.000 1.021 255 E CA 1.068 57.447 56.400 -0.035 0.000 0.825 255 E CB -0.589 29.124 29.700 0.022 0.000 0.756 255 E HN 0.398 nan 8.360 nan 0.000 0.454 256 N N 0.958 119.656 118.700 -0.004 0.000 2.431 256 N HA -0.041 4.712 4.740 0.021 0.000 0.265 256 N C 0.436 175.938 175.510 -0.014 0.000 1.184 256 N CA 0.096 53.166 53.050 0.034 0.000 0.943 256 N CB 0.898 39.468 38.487 0.137 0.000 1.080 256 N HN -0.024 nan 8.380 nan 0.000 0.477 257 K N 3.423 123.825 120.400 0.002 0.000 2.031 257 K HA -0.068 4.265 4.320 0.021 0.000 0.205 257 K C 1.874 178.472 176.600 -0.003 0.000 1.049 257 K CA 1.041 57.326 56.287 -0.003 0.000 0.939 257 K CB -0.203 32.304 32.500 0.012 0.000 0.717 257 K HN 0.530 nan 8.250 nan 0.000 0.438 258 R N 0.610 121.114 120.500 0.008 0.000 2.103 258 R HA -0.163 4.190 4.340 0.021 0.000 0.242 258 R C 2.075 178.373 176.300 -0.003 0.000 1.142 258 R CA 1.601 57.706 56.100 0.007 0.000 0.960 258 R CB -0.374 29.935 30.300 0.015 0.000 0.858 258 R HN 0.228 nan 8.270 nan 0.000 0.439 259 A N 0.220 123.035 122.820 -0.008 0.000 1.892 259 A HA -0.162 4.171 4.320 0.021 0.000 0.218 259 A C 2.286 179.831 177.584 -0.065 0.000 1.188 259 A CA 1.955 53.968 52.037 -0.039 0.000 0.631 259 A CB -0.756 18.202 19.000 -0.070 0.000 0.822 259 A HN 0.243 nan 8.150 nan 0.000 0.447 260 V N -0.001 119.873 119.914 -0.067 0.000 2.295 260 V HA -0.297 3.836 4.120 0.021 0.000 0.246 260 V C 2.626 178.710 176.094 -0.017 0.000 1.049 260 V CA 2.298 64.566 62.300 -0.053 0.000 1.024 260 V CB -0.916 30.879 31.823 -0.047 0.000 0.648 260 V HN 0.541 nan 8.190 nan 0.000 0.447 261 R N -0.031 120.464 120.500 -0.009 0.000 2.096 261 R HA -0.178 4.174 4.340 0.021 0.000 0.240 261 R C 2.535 178.836 176.300 0.002 0.000 1.139 261 R CA 1.814 57.915 56.100 0.001 0.000 0.952 261 R CB -0.453 29.848 30.300 0.002 0.000 0.854 261 R HN 0.483 nan 8.270 nan 0.000 0.436 262 R N 0.329 120.828 120.500 -0.003 0.000 2.105 262 R HA -0.148 4.205 4.340 0.021 0.000 0.239 262 R C 2.298 178.600 176.300 0.004 0.000 1.135 262 R CA 1.131 57.230 56.100 -0.001 0.000 0.967 262 R CB -0.489 29.812 30.300 0.000 0.000 0.861 262 R HN 0.125 nan 8.270 nan 0.000 0.442 263 L N 1.247 122.472 121.223 0.003 0.000 1.994 263 L HA -0.149 4.204 4.340 0.021 0.000 0.208 263 L C 2.433 179.338 176.870 0.058 0.000 1.071 263 L CA 1.750 56.605 54.840 0.026 0.000 0.745 263 L CB -0.536 41.533 42.059 0.016 0.000 0.892 263 L HN 0.006 nan 8.230 nan 0.000 0.431 264 R N -1.499 119.033 120.500 0.053 0.000 2.127 264 R HA -0.153 4.200 4.340 0.021 0.000 0.238 264 R C 1.887 178.222 176.300 0.058 0.000 1.134 264 R CA 1.909 58.051 56.100 0.070 0.000 0.975 264 R CB -0.273 30.058 30.300 0.051 0.000 0.865 264 R HN 0.419 nan 8.270 nan 0.000 0.447 265 T N 0.155 114.727 114.554 0.031 0.000 2.857 265 T HA 0.015 4.378 4.350 0.021 0.000 0.266 265 T C 1.755 176.463 174.700 0.012 0.000 1.048 265 T CA 1.058 63.168 62.100 0.016 0.000 1.139 265 T CB -0.112 68.756 68.868 -0.001 0.000 0.874 265 T HN 0.437 nan 8.240 nan 0.000 0.455 266 A N 0.571 123.395 122.820 0.007 0.000 1.898 266 A HA -0.103 4.230 4.320 0.021 0.000 0.216 266 A C 2.640 180.232 177.584 0.013 0.000 1.181 266 A CA 1.299 53.326 52.037 -0.015 0.000 0.620 266 A CB -1.251 17.721 19.000 -0.046 0.000 0.819 266 A HN 0.611 nan 8.150 nan 0.000 0.442 267 C N -0.950 118.393 119.300 0.072 0.000 2.440 267 C HA -0.046 4.426 4.460 0.021 0.000 0.278 267 C C 2.662 177.713 174.990 0.102 0.000 1.295 267 C CA 1.036 60.141 59.018 0.145 0.000 1.738 267 C CB -0.923 26.964 27.740 0.246 0.000 1.987 267 C HN 0.635 nan 8.230 nan 0.000 0.492 268 E N 0.936 121.183 120.200 0.079 0.000 2.077 268 E HA -0.201 4.162 4.350 0.021 0.000 0.193 268 E C 2.362 178.974 176.600 0.021 0.000 0.989 268 E CA 1.109 57.546 56.400 0.063 0.000 0.800 268 E CB -0.335 29.394 29.700 0.048 0.000 0.746 268 E HN 0.594 nan 8.360 nan 0.000 0.452 269 R N -0.138 120.363 120.500 0.002 0.000 2.092 269 R HA -0.050 4.302 4.340 0.021 0.000 0.231 269 R C 2.219 178.494 176.300 -0.042 0.000 1.119 269 R CA 1.155 57.242 56.100 -0.022 0.000 0.970 269 R CB -0.141 30.142 30.300 -0.029 0.000 0.864 269 R HN 0.104 nan 8.270 nan 0.000 0.440 270 A N 1.375 124.173 122.820 -0.038 0.000 1.930 270 A HA -0.186 4.147 4.320 0.021 0.000 0.217 270 A C 2.038 179.526 177.584 -0.160 0.000 1.175 270 A CA 1.512 53.509 52.037 -0.066 0.000 0.627 270 A CB -0.454 18.541 19.000 -0.009 0.000 0.815 270 A HN 0.381 nan 8.150 nan 0.000 0.443 271 K N -0.100 120.192 120.400 -0.180 0.000 2.057 271 K HA -0.199 4.134 4.320 0.021 0.000 0.207 271 K C 2.200 178.664 176.600 -0.227 0.000 1.049 271 K CA 1.541 57.613 56.287 -0.359 0.000 0.931 271 K CB -0.228 32.196 32.500 -0.125 0.000 0.714 271 K HN 0.470 nan 8.250 nan 0.000 0.440 272 R N -0.002 120.435 120.500 -0.104 0.000 2.083 272 R HA -0.093 4.260 4.340 0.021 0.000 0.237 272 R C 2.474 178.724 176.300 -0.083 0.000 1.137 272 R CA 2.098 58.157 56.100 -0.067 0.000 0.951 272 R CB -0.720 29.557 30.300 -0.040 0.000 0.851 272 R HN 0.255 nan 8.270 nan 0.000 0.434 273 T N 1.658 116.158 114.554 -0.089 0.000 2.684 273 T HA -0.110 4.253 4.350 0.021 0.000 0.267 273 T C 1.642 176.286 174.700 -0.094 0.000 1.036 273 T CA 1.011 63.064 62.100 -0.078 0.000 1.148 273 T CB -0.183 68.643 68.868 -0.070 0.000 0.863 273 T HN -0.009 nan 8.240 nan 0.000 0.436 274 L N 1.448 122.579 121.223 -0.153 0.000 2.261 274 L HA -0.004 4.349 4.340 0.021 0.000 0.216 274 L C 2.443 179.242 176.870 -0.118 0.000 1.114 274 L CA 1.326 56.065 54.840 -0.169 0.000 0.777 274 L CB -1.277 40.569 42.059 -0.356 0.000 0.910 274 L HN 0.189 nan 8.230 nan 0.000 0.440 275 S N -1.304 114.333 115.700 -0.106 0.000 2.561 275 S HA -0.014 4.469 4.470 0.021 0.000 0.225 275 S C 1.503 176.075 174.600 -0.046 0.000 0.977 275 S CA 0.858 59.019 58.200 -0.065 0.000 0.926 275 S CB -0.016 63.154 63.200 -0.050 0.000 0.769 275 S HN 0.654 nan 8.310 nan 0.000 0.533 276 S N -0.962 114.710 115.700 -0.046 0.000 2.911 276 S HA 0.420 4.903 4.470 0.021 0.000 0.261 276 S C 0.010 174.592 174.600 -0.029 0.000 1.021 276 S CA -0.522 57.659 58.200 -0.032 0.000 1.222 276 S CB 0.608 63.792 63.200 -0.027 0.000 1.171 276 S HN 0.063 nan 8.310 nan 0.000 0.669 277 S N 1.173 116.853 115.700 -0.034 0.000 2.556 277 S HA 0.472 4.955 4.470 0.021 0.000 0.271 277 S C 0.453 175.038 174.600 -0.025 0.000 1.135 277 S CA -0.308 57.876 58.200 -0.027 0.000 0.858 277 S CB 1.861 65.044 63.200 -0.028 0.000 1.114 277 S HN 0.415 nan 8.310 nan 0.000 0.468 278 T N -0.639 113.907 114.554 -0.013 0.000 3.148 278 T HA 0.253 4.616 4.350 0.021 0.000 0.253 278 T C 0.176 174.877 174.700 0.002 0.000 1.134 278 T CA 0.509 62.607 62.100 -0.003 0.000 1.051 278 T CB -0.159 68.710 68.868 0.003 0.000 0.959 278 T HN 0.417 nan 8.240 nan 0.000 0.525 279 Q N -0.170 119.626 119.800 -0.006 0.000 2.626 279 Q HA 0.832 5.184 4.340 0.021 0.000 0.300 279 Q C -1.514 174.478 176.000 -0.014 0.000 0.988 279 Q CA -0.771 55.033 55.803 0.002 0.000 0.761 279 Q CB 2.139 30.881 28.738 0.007 0.000 1.494 279 Q HN 0.345 nan 8.270 nan 0.000 0.439 280 A N 0.085 122.903 122.820 -0.004 0.000 2.566 280 A HA 0.747 5.079 4.320 0.021 0.000 0.297 280 A C -1.263 176.312 177.584 -0.014 0.000 1.059 280 A CA -0.539 51.485 52.037 -0.021 0.000 0.691 280 A CB 1.899 20.879 19.000 -0.032 0.000 1.282 280 A HN 0.411 nan 8.150 nan 0.000 0.401 281 S N 1.316 116.988 115.700 -0.047 0.000 2.578 281 S HA 0.733 5.216 4.470 0.021 0.000 0.283 281 S C -0.586 173.929 174.600 -0.142 0.000 1.195 281 S CA -0.477 57.674 58.200 -0.083 0.000 1.050 281 S CB 0.280 63.428 63.200 -0.087 0.000 1.012 281 S HN 0.536 nan 8.310 nan 0.000 0.511 282 I N 3.939 124.371 120.570 -0.229 0.000 2.466 282 I HA 0.384 4.567 4.170 0.021 0.000 0.279 282 I C -0.636 175.194 176.117 -0.478 0.000 1.033 282 I CA -0.251 60.847 61.300 -0.337 0.000 1.123 282 I CB 1.218 38.924 38.000 -0.490 0.000 1.237 282 I HN 0.737 nan 8.210 nan 0.000 0.460 283 E N 7.305 127.205 120.200 -0.500 0.000 2.220 283 E HA 0.582 4.945 4.350 0.021 0.000 0.256 283 E C -0.858 175.465 176.600 -0.463 0.000 0.881 283 E CA -0.363 55.511 56.400 -0.877 0.000 0.766 283 E CB 2.614 31.691 29.700 -1.040 0.000 1.187 283 E HN 0.418 nan 8.360 nan 0.000 0.419 284 I N 2.604 123.028 120.570 -0.243 0.000 2.439 284 I HA 0.198 4.381 4.170 0.021 0.000 0.285 284 I C -0.679 175.547 176.117 0.181 0.000 1.021 284 I CA -1.005 60.300 61.300 0.008 0.000 1.091 284 I CB 1.582 39.629 38.000 0.080 0.000 1.242 284 I HN 0.312 nan 8.210 nan 0.000 0.439 285 D N 4.796 125.298 120.400 0.170 0.000 2.417 285 D HA -0.004 4.649 4.640 0.021 0.000 0.250 285 D C 0.744 177.133 176.300 0.149 0.000 1.166 285 D CA 0.636 54.760 54.000 0.207 0.000 0.881 285 D CB 1.051 41.936 40.800 0.143 0.000 1.164 285 D HN 0.604 nan 8.370 nan 0.000 0.467 286 S N 1.763 117.553 115.700 0.150 0.000 3.405 286 S HA -0.224 4.259 4.470 0.021 0.000 0.373 286 S C 0.973 175.638 174.600 0.109 0.000 0.939 286 S CA -0.037 58.227 58.200 0.106 0.000 1.295 286 S CB -0.908 62.326 63.200 0.057 0.000 0.919 286 S HN 0.472 nan 8.310 nan 0.000 0.535 287 L N 2.906 124.228 121.223 0.164 0.000 1.976 287 L HA 0.133 4.486 4.340 0.021 0.000 0.209 287 L C 1.234 178.152 176.870 0.079 0.000 1.071 287 L CA 2.574 57.480 54.840 0.109 0.000 0.746 287 L CB -0.790 41.342 42.059 0.123 0.000 0.890 287 L HN 0.809 nan 8.230 nan 0.000 0.432 288 Y N -0.423 119.820 120.300 -0.095 0.000 3.056 288 Y HA 0.263 4.826 4.550 0.021 0.000 0.294 288 Y C 0.481 176.366 175.900 -0.026 0.000 1.275 288 Y CA -0.653 57.360 58.100 -0.145 0.000 1.148 288 Y CB 0.160 38.419 38.460 -0.335 0.000 1.085 288 Y HN -0.082 nan 8.280 nan 0.000 0.747 289 E N 1.419 121.305 120.200 -0.524 0.000 2.443 289 E HA 0.114 4.477 4.350 0.021 0.000 0.310 289 E C 0.493 177.009 176.600 -0.140 0.000 1.202 289 E CA 0.639 56.783 56.400 -0.427 0.000 1.301 289 E CB -0.582 28.863 29.700 -0.426 0.000 1.104 289 E HN 0.858 nan 8.360 nan 0.000 0.487 290 G N 2.209 110.959 108.800 -0.083 0.000 2.257 290 G HA2 -0.348 3.624 3.960 0.021 0.000 0.267 290 G HA3 -0.348 3.624 3.960 0.021 0.000 0.267 290 G C 0.481 175.387 174.900 0.011 0.000 0.984 290 G CA 0.003 45.087 45.100 -0.027 0.000 0.626 290 G HN 0.497 nan 8.290 nan 0.000 0.540 291 I N 2.194 122.785 120.570 0.035 0.000 2.517 291 I HA 0.183 4.366 4.170 0.021 0.000 0.285 291 I C -0.231 175.970 176.117 0.141 0.000 1.106 291 I CA -0.418 60.903 61.300 0.034 0.000 1.402 291 I CB 0.453 38.440 38.000 -0.022 0.000 1.399 291 I HN -0.008 nan 8.210 nan 0.000 0.535 292 D N 6.372 126.842 120.400 0.118 0.000 2.304 292 D HA 0.225 4.878 4.640 0.021 0.000 0.250 292 D C -0.645 175.912 176.300 0.427 0.000 1.107 292 D CA 0.070 54.217 54.000 0.245 0.000 0.885 292 D CB 1.145 42.013 40.800 0.113 0.000 1.192 292 D HN 0.173 nan 8.370 nan 0.000 0.436 293 F N 3.001 123.160 119.950 0.348 0.000 2.382 293 F HA 0.296 4.835 4.527 0.021 0.000 0.361 293 F C -1.450 174.553 175.800 0.339 0.000 1.109 293 F CA -1.012 57.180 58.000 0.321 0.000 1.031 293 F CB 0.374 39.548 39.000 0.291 0.000 1.234 293 F HN 0.133 nan 8.300 nan 0.000 0.445 294 Y N 3.798 123.934 120.300 -0.274 0.000 2.363 294 Y HA 0.531 5.093 4.550 0.022 0.000 0.325 294 Y C 0.263 175.937 175.900 -0.376 0.000 0.984 294 Y CA -0.826 57.099 58.100 -0.291 0.000 1.248 294 Y CB 1.510 39.903 38.460 -0.112 0.000 1.116 294 Y HN 0.639 nan 8.280 nan 0.000 0.470 295 T N -1.778 112.552 114.554 -0.373 0.000 2.626 295 T HA 0.855 5.218 4.350 0.021 0.000 0.299 295 T C -0.664 173.965 174.700 -0.118 0.000 1.181 295 T CA -0.939 61.029 62.100 -0.220 0.000 1.053 295 T CB 1.760 70.484 68.868 -0.240 0.000 1.566 295 T HN 0.525 nan 8.240 nan 0.000 0.486 296 S N -0.187 115.534 115.700 0.035 0.000 2.563 296 S HA 0.611 5.094 4.470 0.021 0.000 0.279 296 S C -1.418 173.290 174.600 0.181 0.000 1.155 296 S CA -1.028 57.221 58.200 0.083 0.000 0.928 296 S CB 0.347 63.566 63.200 0.032 0.000 1.107 296 S HN 0.888 nan 8.310 nan 0.000 0.462 297 I N 2.071 122.774 120.570 0.222 0.000 2.488 297 I HA 0.662 4.844 4.170 0.021 0.000 0.299 297 I C 0.834 177.009 176.117 0.096 0.000 0.984 297 I CA -0.583 60.828 61.300 0.184 0.000 1.250 297 I CB 1.362 39.492 38.000 0.217 0.000 1.389 297 I HN 0.813 nan 8.210 nan 0.000 0.488 298 T N 0.661 115.258 114.554 0.073 0.000 2.928 298 T HA 0.399 4.762 4.350 0.021 0.000 0.284 298 T C 0.969 175.716 174.700 0.079 0.000 1.008 298 T CA -0.756 61.377 62.100 0.055 0.000 1.057 298 T CB 1.543 70.437 68.868 0.043 0.000 1.018 298 T HN 0.767 nan 8.240 nan 0.000 0.493 299 R N 1.165 121.705 120.500 0.068 0.000 2.133 299 R HA -0.174 4.179 4.340 0.021 0.000 0.247 299 R C 2.364 178.755 176.300 0.152 0.000 1.151 299 R CA 1.792 57.962 56.100 0.116 0.000 0.971 299 R CB -1.026 29.312 30.300 0.065 0.000 0.866 299 R HN 0.857 nan 8.270 nan 0.000 0.447 300 A N 0.997 123.867 122.820 0.083 0.000 1.908 300 A HA -0.226 4.107 4.320 0.021 0.000 0.218 300 A C 2.212 179.819 177.584 0.038 0.000 1.181 300 A CA 1.721 53.791 52.037 0.056 0.000 0.627 300 A CB -0.577 18.441 19.000 0.030 0.000 0.818 300 A HN 0.464 nan 8.150 nan 0.000 0.445 301 R N -2.143 118.372 120.500 0.026 0.000 2.153 301 R HA -0.035 4.318 4.340 0.021 0.000 0.218 301 R C 1.867 178.138 176.300 -0.047 0.000 1.072 301 R CA 1.152 57.222 56.100 -0.049 0.000 0.990 301 R CB -0.368 29.867 30.300 -0.108 0.000 0.889 301 R HN 0.456 nan 8.270 nan 0.000 0.452 302 F N 2.035 121.933 119.950 -0.088 0.000 2.075 302 F HA -0.145 4.394 4.527 0.021 0.000 0.297 302 F C 1.660 177.441 175.800 -0.032 0.000 1.113 302 F CA 1.966 59.931 58.000 -0.058 0.000 1.218 302 F CB -0.193 38.819 39.000 0.020 0.000 0.984 302 F HN 0.063 nan 8.300 nan 0.000 0.472 303 E N -0.171 120.062 120.200 0.054 0.000 2.077 303 E HA -0.287 4.076 4.350 0.021 0.000 0.193 303 E C 2.151 178.669 176.600 -0.137 0.000 0.989 303 E CA 1.456 57.890 56.400 0.057 0.000 0.800 303 E CB -0.408 29.391 29.700 0.164 0.000 0.746 303 E HN 0.618 nan 8.360 nan 0.000 0.452 304 E N 1.167 121.301 120.200 -0.110 0.000 2.058 304 E HA -0.214 4.149 4.350 0.021 0.000 0.194 304 E C 2.114 178.584 176.600 -0.218 0.000 0.997 304 E CA 0.912 57.233 56.400 -0.131 0.000 0.801 304 E CB -0.079 29.564 29.700 -0.095 0.000 0.746 304 E HN 0.213 nan 8.360 nan 0.000 0.450 305 L N 0.679 121.731 121.223 -0.285 0.000 2.131 305 L HA -0.139 4.213 4.340 0.021 0.000 0.210 305 L C 1.646 178.270 176.870 -0.410 0.000 1.092 305 L CA 0.823 55.473 54.840 -0.317 0.000 0.759 305 L CB -0.208 41.654 42.059 -0.329 0.000 0.903 305 L HN 0.198 nan 8.230 nan 0.000 0.435 306 N N -0.637 117.657 118.700 -0.676 0.000 2.214 306 N HA 0.160 4.913 4.740 0.021 0.000 0.214 306 N C 1.546 176.537 175.510 -0.866 0.000 1.132 306 N CA 0.637 53.131 53.050 -0.927 0.000 0.856 306 N CB 0.690 38.115 38.487 -1.769 0.000 1.020 306 N HN 0.153 nan 8.380 nan 0.000 0.509 307 A N 2.410 124.948 122.820 -0.470 0.000 1.882 307 A HA -0.276 4.056 4.320 0.021 0.000 0.220 307 A C 1.951 179.443 177.584 -0.154 0.000 1.253 307 A CA 2.298 54.201 52.037 -0.224 0.000 0.664 307 A CB -0.711 18.212 19.000 -0.130 0.000 0.838 307 A HN 0.513 nan 8.150 nan 0.000 0.460 308 D N -0.688 119.625 120.400 -0.146 0.000 2.144 308 D HA -0.152 4.500 4.640 0.021 0.000 0.199 308 D C 1.830 178.096 176.300 -0.058 0.000 0.984 308 D CA 1.539 55.492 54.000 -0.079 0.000 0.834 308 D CB -0.484 40.274 40.800 -0.071 0.000 0.955 308 D HN 0.297 nan 8.370 nan 0.000 0.465 309 L N 0.025 121.177 121.223 -0.118 0.000 2.046 309 L HA -0.100 4.253 4.340 0.021 0.000 0.208 309 L C 2.458 179.400 176.870 0.120 0.000 1.077 309 L CA 1.231 56.068 54.840 -0.005 0.000 0.747 309 L CB -0.949 41.126 42.059 0.027 0.000 0.896 309 L HN -0.048 nan 8.230 nan 0.000 0.432 310 F N 0.403 120.322 119.950 -0.051 0.000 2.084 310 F HA -0.168 4.372 4.527 0.021 0.000 0.296 310 F C 2.650 178.409 175.800 -0.068 0.000 1.111 310 F CA 1.521 59.455 58.000 -0.110 0.000 1.224 310 F CB -1.257 37.632 39.000 -0.185 0.000 0.991 310 F HN 0.208 nan 8.300 nan 0.000 0.471 311 R N 0.273 120.859 120.500 0.143 0.000 2.096 311 R HA -0.027 4.325 4.340 0.021 0.000 0.235 311 R C 2.382 178.710 176.300 0.046 0.000 1.127 311 R CA 1.397 57.536 56.100 0.065 0.000 0.968 311 R CB -1.670 28.652 30.300 0.038 0.000 0.861 311 R HN 0.272 nan 8.270 nan 0.000 0.440 312 G N 0.597 109.427 108.800 0.049 0.000 2.499 312 G HA2 -0.287 3.685 3.960 0.021 0.000 0.221 312 G HA3 -0.287 3.685 3.960 0.021 0.000 0.221 312 G C 1.297 176.236 174.900 0.066 0.000 1.109 312 G CA 1.296 46.425 45.100 0.047 0.000 0.749 312 G HN 0.377 nan 8.290 nan 0.000 0.568 313 T N 0.670 115.256 114.554 0.054 0.000 2.737 313 T HA -0.125 4.238 4.350 0.021 0.000 0.269 313 T C 2.208 177.007 174.700 0.165 0.000 1.040 313 T CA 1.076 63.200 62.100 0.041 0.000 1.142 313 T CB -0.143 68.757 68.868 0.053 0.000 0.861 313 T HN 0.118 nan 8.240 nan 0.000 0.456 314 L N 1.071 122.313 121.223 0.032 0.000 2.313 314 L HA 0.049 4.402 4.340 0.021 0.000 0.214 314 L C 2.135 178.944 176.870 -0.102 0.000 1.119 314 L CA 1.186 55.942 54.840 -0.139 0.000 0.809 314 L CB -0.660 41.223 42.059 -0.293 0.000 0.933 314 L HN 0.208 nan 8.230 nan 0.000 0.449 315 D N 0.165 120.565 120.400 0.001 0.000 2.087 315 D HA -0.161 4.491 4.640 0.021 0.000 0.192 315 D C -0.387 175.926 176.300 0.021 0.000 0.993 315 D CA 1.580 55.588 54.000 0.013 0.000 0.828 315 D CB -1.424 39.397 40.800 0.035 0.000 0.968 315 D HN 0.226 nan 8.370 nan 0.000 0.448 316 P HA -0.065 nan 4.420 nan 0.000 0.222 316 P C 1.715 179.010 177.300 -0.009 0.000 1.147 316 P CA 0.499 63.603 63.100 0.007 0.000 0.790 316 P CB 0.185 31.874 31.700 -0.019 0.000 0.780 317 V N -0.147 119.777 119.914 0.017 0.000 2.323 317 V HA -0.202 3.931 4.120 0.021 0.000 0.244 317 V C 2.265 178.364 176.094 0.008 0.000 1.041 317 V CA 1.726 64.031 62.300 0.008 0.000 1.025 317 V CB -0.905 30.843 31.823 -0.126 0.000 0.656 317 V HN 0.171 nan 8.190 nan 0.000 0.451 318 E N 0.108 120.285 120.200 -0.039 0.000 2.051 318 E HA -0.269 4.094 4.350 0.021 0.000 0.192 318 E C 2.282 178.922 176.600 0.068 0.000 0.991 318 E CA 1.409 57.847 56.400 0.062 0.000 0.799 318 E CB -0.199 29.535 29.700 0.057 0.000 0.748 318 E HN 0.476 nan 8.360 nan 0.000 0.449 319 K N 1.040 121.460 120.400 0.033 0.000 2.001 319 K HA -0.211 4.122 4.320 0.021 0.000 0.214 319 K C 2.237 178.856 176.600 0.032 0.000 1.050 319 K CA 1.456 57.758 56.287 0.025 0.000 0.934 319 K CB -0.227 32.275 32.500 0.002 0.000 0.718 319 K HN 0.074 nan 8.250 nan 0.000 0.443 320 A N 1.368 124.202 122.820 0.024 0.000 1.917 320 A HA -0.193 4.140 4.320 0.021 0.000 0.219 320 A C 2.084 179.711 177.584 0.071 0.000 1.182 320 A CA 1.525 53.581 52.037 0.033 0.000 0.633 320 A CB -0.675 18.338 19.000 0.023 0.000 0.819 320 A HN 0.381 nan 8.150 nan 0.000 0.448 321 L N -0.562 120.727 121.223 0.109 0.000 2.131 321 L HA -0.110 4.243 4.340 0.021 0.000 0.210 321 L C 2.561 179.493 176.870 0.104 0.000 1.092 321 L CA 1.648 56.574 54.840 0.143 0.000 0.759 321 L CB -0.562 41.629 42.059 0.220 0.000 0.903 321 L HN 0.357 nan 8.230 nan 0.000 0.435 322 R N -0.808 119.741 120.500 0.081 0.000 2.055 322 R HA -0.074 4.279 4.340 0.021 0.000 0.226 322 R C 1.757 178.084 176.300 0.046 0.000 1.135 322 R CA 1.301 57.437 56.100 0.060 0.000 0.959 322 R CB -0.371 29.958 30.300 0.049 0.000 0.854 322 R HN 0.367 nan 8.270 nan 0.000 0.431 323 D N 0.762 121.185 120.400 0.039 0.000 2.265 323 D HA -0.134 4.519 4.640 0.021 0.000 0.208 323 D C 1.340 177.661 176.300 0.036 0.000 0.977 323 D CA 1.135 55.153 54.000 0.030 0.000 0.871 323 D CB 0.016 40.828 40.800 0.020 0.000 0.925 323 D HN 0.256 nan 8.370 nan 0.000 0.485 324 A N 0.363 123.211 122.820 0.047 0.000 2.251 324 A HA 0.001 4.334 4.320 0.021 0.000 0.209 324 A C 0.587 178.201 177.584 0.050 0.000 1.187 324 A CA -0.071 51.996 52.037 0.051 0.000 0.823 324 A CB -0.204 18.835 19.000 0.065 0.000 0.846 324 A HN 0.105 nan 8.150 nan 0.000 0.486 325 K N -1.042 119.387 120.400 0.048 0.000 3.974 325 K HA -0.139 4.194 4.320 0.021 0.000 0.280 325 K C -1.188 175.441 176.600 0.049 0.000 0.949 325 K CA 0.862 57.175 56.287 0.042 0.000 0.817 325 K CB -1.865 30.654 32.500 0.031 0.000 1.535 325 K HN 0.683 nan 8.250 nan 0.000 0.444 326 L N -2.943 118.317 121.223 0.062 0.000 2.866 326 L HA 0.497 4.850 4.340 0.021 0.000 0.262 326 L C -0.729 176.191 176.870 0.083 0.000 0.986 326 L CA -0.923 53.957 54.840 0.067 0.000 0.925 326 L CB 0.872 42.975 42.059 0.074 0.000 1.484 326 L HN -0.008 nan 8.230 nan 0.000 0.414 327 D N 0.615 121.059 120.400 0.072 0.000 2.283 327 D HA 0.235 4.888 4.640 0.021 0.000 0.248 327 D C 0.794 177.161 176.300 0.111 0.000 1.072 327 D CA 0.153 54.196 54.000 0.073 0.000 0.929 327 D CB 1.984 42.805 40.800 0.036 0.000 1.182 327 D HN 0.828 nan 8.370 nan 0.000 0.433 328 K N 0.084 120.563 120.400 0.130 0.000 2.113 328 K HA -0.200 4.133 4.320 0.021 0.000 0.208 328 K C 1.633 178.349 176.600 0.193 0.000 1.047 328 K CA 1.795 58.240 56.287 0.262 0.000 0.928 328 K CB -0.305 32.231 32.500 0.060 0.000 0.716 328 K HN 0.271 nan 8.250 nan 0.000 0.446 329 S N 0.864 116.606 115.700 0.070 0.000 2.442 329 S HA -0.157 4.326 4.470 0.021 0.000 0.236 329 S C 1.688 176.267 174.600 -0.035 0.000 1.007 329 S CA 0.827 59.032 58.200 0.009 0.000 0.965 329 S CB -0.248 62.942 63.200 -0.018 0.000 0.773 329 S HN 0.474 nan 8.310 nan 0.000 0.504 330 Q N 0.423 120.228 119.800 0.007 0.000 2.373 330 Q HA 0.285 4.637 4.340 0.021 0.000 0.206 330 Q C -0.469 175.562 176.000 0.052 0.000 0.942 330 Q CA 0.026 55.834 55.803 0.009 0.000 0.953 330 Q CB 0.070 28.845 28.738 0.063 0.000 1.022 330 Q HN 0.523 nan 8.270 nan 0.000 0.502 331 I N 0.875 121.444 120.570 -0.002 0.000 2.304 331 I HA 0.064 4.247 4.170 0.021 0.000 0.291 331 I C 0.475 176.556 176.117 -0.060 0.000 1.018 331 I CA -0.163 61.135 61.300 -0.003 0.000 1.260 331 I CB 0.936 38.847 38.000 -0.149 0.000 1.390 331 I HN 0.147 nan 8.210 nan 0.000 0.475 332 H N 3.042 122.060 119.070 -0.087 0.000 2.482 332 H HA 0.164 4.732 4.556 0.022 0.000 0.286 332 H C -0.300 174.966 175.328 -0.103 0.000 1.017 332 H CA 0.751 56.751 56.048 -0.079 0.000 1.322 332 H CB 0.301 30.034 29.762 -0.049 0.000 1.426 332 H HN 0.484 nan 8.280 nan 0.000 0.546 333 D N 0.063 120.464 120.400 0.002 0.000 2.857 333 D HA 0.236 4.889 4.640 0.021 0.000 0.227 333 D C -0.648 175.569 176.300 -0.139 0.000 1.192 333 D CA -0.421 53.536 54.000 -0.072 0.000 0.857 333 D CB 2.957 43.735 40.800 -0.037 0.000 1.645 333 D HN -0.096 nan 8.370 nan 0.000 0.482 334 I N 1.546 122.011 120.570 -0.175 0.000 2.436 334 I HA 0.375 4.558 4.170 0.021 0.000 0.289 334 I C -0.126 175.890 176.117 -0.168 0.000 1.010 334 I CA -0.843 60.358 61.300 -0.165 0.000 1.098 334 I CB 1.653 39.537 38.000 -0.194 0.000 1.266 334 I HN 0.057 nan 8.210 nan 0.000 0.434 335 V N 6.563 126.400 119.914 -0.130 0.000 2.540 335 V HA 0.468 4.601 4.120 0.021 0.000 0.302 335 V C 0.037 176.097 176.094 -0.056 0.000 1.035 335 V CA -0.662 61.497 62.300 -0.234 0.000 0.873 335 V CB 2.622 34.282 31.823 -0.271 0.000 0.992 335 V HN 0.441 nan 8.190 nan 0.000 0.428 336 L N 5.286 126.470 121.223 -0.065 0.000 2.275 336 L HA 0.726 5.079 4.340 0.021 0.000 0.288 336 L C -0.769 176.182 176.870 0.135 0.000 1.046 336 L CA -0.481 54.410 54.840 0.086 0.000 0.805 336 L CB 1.671 43.759 42.059 0.048 0.000 1.193 336 L HN 0.385 nan 8.230 nan 0.000 0.426 337 V N 1.441 121.478 119.914 0.205 0.000 2.888 337 V HA 0.889 5.022 4.120 0.021 0.000 0.309 337 V C -0.005 176.219 176.094 0.218 0.000 1.114 337 V CA -0.599 61.813 62.300 0.187 0.000 0.940 337 V CB 1.922 33.832 31.823 0.145 0.000 1.021 337 V HN 0.966 nan 8.190 nan 0.000 0.426 338 G N 2.261 111.188 108.800 0.212 0.000 3.067 338 G HA2 0.279 4.252 3.960 0.021 0.000 0.686 338 G HA3 0.279 4.252 3.960 0.021 0.000 0.686 338 G C 0.665 175.703 174.900 0.229 0.000 1.119 338 G CA -0.066 45.180 45.100 0.242 0.000 0.790 338 G HN 1.484 nan 8.290 nan 0.000 0.605 339 G N 0.727 109.667 108.800 0.234 0.000 2.505 339 G HA2 -0.132 3.841 3.960 0.021 0.000 0.220 339 G HA3 -0.132 3.841 3.960 0.021 0.000 0.220 339 G C 2.116 177.120 174.900 0.173 0.000 1.145 339 G CA 2.076 47.274 45.100 0.164 0.000 0.761 339 G HN 1.487 nan 8.290 nan 0.000 0.571 340 S N 0.357 116.196 115.700 0.232 0.000 2.465 340 S HA -0.115 4.368 4.470 0.021 0.000 0.241 340 S C 2.404 177.108 174.600 0.175 0.000 1.000 340 S CA 1.617 59.973 58.200 0.261 0.000 0.964 340 S CB -0.396 63.045 63.200 0.401 0.000 0.763 340 S HN 0.748 nan 8.310 nan 0.000 0.512 341 T N -0.319 114.342 114.554 0.179 0.000 3.215 341 T HA 0.149 4.512 4.350 0.021 0.000 0.254 341 T C 1.251 175.973 174.700 0.037 0.000 1.149 341 T CA 0.146 62.321 62.100 0.125 0.000 1.042 341 T CB -0.190 68.788 68.868 0.183 0.000 0.966 341 T HN 0.310 nan 8.240 nan 0.000 0.534 342 R N 0.337 120.860 120.500 0.038 0.000 2.276 342 R HA 0.320 4.673 4.340 0.021 0.000 0.196 342 R C 0.371 176.650 176.300 -0.035 0.000 0.961 342 R CA 0.051 56.155 56.100 0.007 0.000 1.024 342 R CB -0.067 30.245 30.300 0.021 0.000 0.940 342 R HN 0.464 nan 8.270 nan 0.000 0.480 343 I N 3.304 123.836 120.570 -0.064 0.000 2.576 343 I HA 0.003 4.186 4.170 0.021 0.000 0.288 343 I C -1.534 174.469 176.117 -0.190 0.000 1.126 343 I CA -1.485 59.736 61.300 -0.131 0.000 1.362 343 I CB 0.664 38.516 38.000 -0.247 0.000 1.419 343 I HN -0.201 nan 8.210 nan 0.000 0.533 344 P HA -0.294 nan 4.420 nan 0.000 0.222 344 P C 1.616 178.812 177.300 -0.172 0.000 1.159 344 P CA 1.401 64.431 63.100 -0.117 0.000 0.920 344 P CB 0.178 31.838 31.700 -0.068 0.000 0.793 345 K N -0.533 119.723 120.400 -0.240 0.000 2.063 345 K HA -0.131 4.202 4.320 0.021 0.000 0.208 345 K C 1.936 178.311 176.600 -0.375 0.000 1.048 345 K CA 1.462 57.575 56.287 -0.291 0.000 0.928 345 K CB -1.154 31.137 32.500 -0.348 0.000 0.713 345 K HN -0.018 nan 8.250 nan 0.000 0.442 346 I N 1.181 121.428 120.570 -0.538 0.000 2.226 346 I HA -0.256 3.927 4.170 0.021 0.000 0.245 346 I C 2.234 178.162 176.117 -0.315 0.000 1.100 346 I CA 1.524 62.560 61.300 -0.439 0.000 1.374 346 I CB -1.051 36.708 38.000 -0.402 0.000 1.057 346 I HN 0.395 nan 8.210 nan 0.000 0.413 347 Q N 0.147 119.795 119.800 -0.252 0.000 2.079 347 Q HA -0.243 4.110 4.340 0.021 0.000 0.200 347 Q C 2.219 178.134 176.000 -0.140 0.000 0.974 347 Q CA 1.470 57.158 55.803 -0.192 0.000 0.840 347 Q CB -0.041 28.618 28.738 -0.131 0.000 0.898 347 Q HN 0.224 nan 8.270 nan 0.000 0.430 348 K N 0.553 120.877 120.400 -0.126 0.000 2.032 348 K HA -0.174 4.159 4.320 0.021 0.000 0.209 348 K C 1.767 178.326 176.600 -0.067 0.000 1.048 348 K CA 1.063 57.302 56.287 -0.080 0.000 0.927 348 K CB -0.286 32.170 32.500 -0.074 0.000 0.712 348 K HN 0.023 nan 8.250 nan 0.000 0.441 349 L N 0.655 121.819 121.223 -0.099 0.000 1.994 349 L HA -0.152 4.201 4.340 0.021 0.000 0.208 349 L C 2.259 179.094 176.870 -0.059 0.000 1.071 349 L CA 1.478 56.276 54.840 -0.070 0.000 0.745 349 L CB -1.151 40.855 42.059 -0.089 0.000 0.892 349 L HN 0.296 nan 8.230 nan 0.000 0.431 350 L N -0.289 120.852 121.223 -0.136 0.000 1.990 350 L HA -0.302 4.051 4.340 0.021 0.000 0.213 350 L C 2.514 179.442 176.870 0.096 0.000 1.072 350 L CA 2.152 56.929 54.840 -0.104 0.000 0.755 350 L CB -0.823 41.057 42.059 -0.298 0.000 0.889 350 L HN 0.547 nan 8.230 nan 0.000 0.432 351 Q N -0.949 118.886 119.800 0.059 0.000 2.119 351 Q HA -0.204 4.149 4.340 0.021 0.000 0.201 351 Q C 1.606 177.662 176.000 0.092 0.000 0.972 351 Q CA 1.739 57.610 55.803 0.113 0.000 0.847 351 Q CB 0.115 28.876 28.738 0.038 0.000 0.903 351 Q HN 0.475 nan 8.270 nan 0.000 0.433 352 D N -0.302 120.125 120.400 0.044 0.000 2.269 352 D HA -0.114 4.539 4.640 0.021 0.000 0.208 352 D C 1.306 177.613 176.300 0.013 0.000 0.963 352 D CA 0.486 54.500 54.000 0.023 0.000 0.864 352 D CB -0.102 40.704 40.800 0.011 0.000 0.936 352 D HN 0.281 nan 8.370 nan 0.000 0.505 353 F N 0.083 119.935 119.950 -0.164 0.000 2.259 353 F HA -0.060 4.480 4.527 0.022 0.000 0.298 353 F C 1.236 176.809 175.800 -0.377 0.000 1.088 353 F CA 0.903 58.714 58.000 -0.316 0.000 1.358 353 F CB -0.049 38.651 39.000 -0.499 0.000 1.040 353 F HN -0.212 nan 8.300 nan 0.000 0.505 354 F N 1.077 121.013 119.950 -0.024 0.000 2.645 354 F HA 0.232 4.772 4.527 0.021 0.000 0.300 354 F C 0.353 176.092 175.800 -0.102 0.000 1.115 354 F CA -0.381 57.554 58.000 -0.109 0.000 1.355 354 F CB -1.319 37.692 39.000 0.018 0.000 1.026 354 F HN -0.075 nan 8.300 nan 0.000 0.536 355 N N 0.332 119.040 118.700 0.013 0.000 2.758 355 N HA -0.159 4.594 4.740 0.021 0.000 0.248 355 N C 1.086 176.612 175.510 0.028 0.000 1.076 355 N CA 0.823 53.873 53.050 0.000 0.000 0.696 355 N CB -1.366 37.109 38.487 -0.021 0.000 0.979 355 N HN 0.549 nan 8.380 nan 0.000 0.550 356 G N -1.073 107.756 108.800 0.049 0.000 2.159 356 G HA2 -0.421 3.552 3.960 0.021 0.000 0.256 356 G HA3 -0.421 3.552 3.960 0.021 0.000 0.256 356 G C 0.205 175.127 174.900 0.038 0.000 0.977 356 G CA 0.614 45.736 45.100 0.036 0.000 0.652 356 G HN 0.696 nan 8.290 nan 0.000 0.531 357 K N 0.529 120.965 120.400 0.061 0.000 2.518 357 K HA 0.249 4.582 4.320 0.021 0.000 0.276 357 K C 0.673 177.275 176.600 0.005 0.000 0.974 357 K CA 0.106 56.404 56.287 0.018 0.000 0.986 357 K CB 0.263 32.756 32.500 -0.011 0.000 0.901 357 K HN 0.216 nan 8.250 nan 0.000 0.497 358 E N 2.626 122.815 120.200 -0.018 0.000 2.373 358 E HA 0.122 4.485 4.350 0.021 0.000 0.267 358 E C -1.210 175.367 176.600 -0.038 0.000 1.032 358 E CA -0.247 56.142 56.400 -0.018 0.000 0.889 358 E CB 0.503 30.195 29.700 -0.014 0.000 0.984 358 E HN 0.294 nan 8.360 nan 0.000 0.425 359 L N 4.503 125.706 121.223 -0.033 0.000 2.309 359 L HA 0.337 4.689 4.340 0.021 0.000 0.282 359 L C -0.211 176.625 176.870 -0.057 0.000 1.036 359 L CA -0.305 54.500 54.840 -0.057 0.000 0.806 359 L CB 1.399 43.427 42.059 -0.050 0.000 1.220 359 L HN 0.511 nan 8.230 nan 0.000 0.429 360 N N 4.307 122.929 118.700 -0.130 0.000 2.402 360 N HA 0.170 4.923 4.740 0.021 0.000 0.252 360 N C 0.331 175.774 175.510 -0.112 0.000 1.118 360 N CA 0.003 52.948 53.050 -0.174 0.000 0.945 360 N CB 0.897 39.034 38.487 -0.584 0.000 1.147 360 N HN 0.629 nan 8.380 nan 0.000 0.495 361 K N -1.111 119.367 120.400 0.130 0.000 2.608 361 K HA 0.050 4.382 4.320 0.021 0.000 0.209 361 K C 1.080 177.794 176.600 0.191 0.000 1.369 361 K CA -0.180 56.206 56.287 0.166 0.000 1.029 361 K CB -0.098 32.439 32.500 0.061 0.000 1.139 361 K HN 0.219 nan 8.250 nan 0.000 0.623 362 S N 1.479 117.297 115.700 0.197 0.000 2.402 362 S HA -0.082 4.401 4.470 0.021 0.000 0.233 362 S C 1.091 175.690 174.600 -0.002 0.000 1.030 362 S CA 0.403 58.646 58.200 0.072 0.000 1.003 362 S CB -0.761 62.462 63.200 0.037 0.000 0.813 362 S HN 0.336 nan 8.310 nan 0.000 0.477 363 I N 3.155 123.687 120.570 -0.064 0.000 2.441 363 I HA 0.116 4.299 4.170 0.021 0.000 0.287 363 I C 0.581 176.694 176.117 -0.008 0.000 1.049 363 I CA -0.576 60.620 61.300 -0.173 0.000 1.381 363 I CB 0.203 37.882 38.000 -0.535 0.000 1.409 363 I HN 0.169 nan 8.210 nan 0.000 0.523 364 N N 8.870 127.574 118.700 0.006 0.000 2.223 364 N HA -0.076 4.677 4.740 0.021 0.000 0.271 364 N C -1.779 173.780 175.510 0.081 0.000 1.315 364 N CA -0.701 52.377 53.050 0.047 0.000 0.835 364 N CB 0.986 39.502 38.487 0.049 0.000 1.066 364 N HN 0.310 nan 8.380 nan 0.000 0.486 365 P HA -0.091 nan 4.420 nan 0.000 0.219 365 P C 0.327 177.727 177.300 0.168 0.000 1.146 365 P CA 1.105 64.289 63.100 0.140 0.000 0.808 365 P CB 0.277 32.059 31.700 0.136 0.000 0.779 366 D N -0.919 119.573 120.400 0.153 0.000 2.323 366 D HA -0.059 4.594 4.640 0.021 0.000 0.209 366 D C 1.392 177.840 176.300 0.247 0.000 0.973 366 D CA 0.886 55.024 54.000 0.230 0.000 0.874 366 D CB 0.097 40.921 40.800 0.039 0.000 0.930 366 D HN 0.406 nan 8.370 nan 0.000 0.521 367 E N 0.476 120.774 120.200 0.165 0.000 2.413 367 E HA 0.185 4.548 4.350 0.021 0.000 0.203 367 E C 2.019 178.721 176.600 0.171 0.000 0.957 367 E CA 0.104 56.603 56.400 0.165 0.000 0.950 367 E CB 0.345 30.131 29.700 0.143 0.000 0.957 367 E HN 0.027 nan 8.360 nan 0.000 0.497 368 A N 1.592 124.486 122.820 0.123 0.000 1.906 368 A HA -0.286 4.047 4.320 0.021 0.000 0.222 368 A C 2.470 180.130 177.584 0.127 0.000 1.282 368 A CA 2.149 54.234 52.037 0.081 0.000 0.675 368 A CB -1.156 17.926 19.000 0.137 0.000 0.838 368 A HN 0.143 nan 8.150 nan 0.000 0.469 369 V N -0.536 119.443 119.914 0.108 0.000 2.255 369 V HA -0.254 3.879 4.120 0.021 0.000 0.247 369 V C 3.087 179.227 176.094 0.076 0.000 1.051 369 V CA 2.295 64.634 62.300 0.065 0.000 1.018 369 V CB -1.324 30.507 31.823 0.013 0.000 0.641 369 V HN 0.714 nan 8.190 nan 0.000 0.445 370 A N -1.216 121.659 122.820 0.091 0.000 1.940 370 A HA -0.285 4.047 4.320 0.021 0.000 0.219 370 A C 2.134 179.781 177.584 0.104 0.000 1.176 370 A CA 2.201 54.281 52.037 0.072 0.000 0.631 370 A CB -0.779 18.265 19.000 0.073 0.000 0.814 370 A HN 0.649 nan 8.150 nan 0.000 0.446 371 Y N 0.679 120.984 120.300 0.008 0.000 2.049 371 Y HA -0.124 4.439 4.550 0.021 0.000 0.277 371 Y C 2.567 178.467 175.900 0.001 0.000 1.143 371 Y CA 1.774 59.879 58.100 0.007 0.000 1.115 371 Y CB -1.002 37.459 38.460 0.002 0.000 0.975 371 Y HN 0.218 nan 8.280 nan 0.000 0.487 372 G N -0.397 108.632 108.800 0.382 0.000 2.440 372 G HA2 -0.278 3.695 3.960 0.021 0.000 0.218 372 G HA3 -0.278 3.695 3.960 0.021 0.000 0.218 372 G C 1.811 176.748 174.900 0.062 0.000 1.154 372 G CA 1.165 46.395 45.100 0.217 0.000 0.767 372 G HN 0.658 nan 8.290 nan 0.000 0.552 373 A N 0.996 123.833 122.820 0.029 0.000 1.972 373 A HA 0.278 4.611 4.320 0.021 0.000 0.219 373 A C 2.768 180.335 177.584 -0.029 0.000 1.169 373 A CA 2.167 54.191 52.037 -0.021 0.000 0.635 373 A CB -0.603 18.381 19.000 -0.027 0.000 0.810 373 A HN 0.760 nan 8.150 nan 0.000 0.446 374 A N -0.665 122.141 122.820 -0.024 0.000 1.929 374 A HA 0.078 4.410 4.320 0.021 0.000 0.216 374 A C 2.193 179.732 177.584 -0.075 0.000 1.176 374 A CA 1.570 53.581 52.037 -0.043 0.000 0.628 374 A CB -0.744 18.216 19.000 -0.067 0.000 0.816 374 A HN 0.347 nan 8.150 nan 0.000 0.444 375 V N -0.155 119.693 119.914 -0.109 0.000 2.358 375 V HA -0.265 3.867 4.120 0.021 0.000 0.246 375 V C 2.702 178.661 176.094 -0.224 0.000 1.047 375 V CA 2.283 64.427 62.300 -0.261 0.000 1.035 375 V CB -0.726 31.006 31.823 -0.151 0.000 0.658 375 V HN 0.709 nan 8.190 nan 0.000 0.452 376 Q N 0.337 120.070 119.800 -0.111 0.000 2.226 376 Q HA -0.090 4.263 4.340 0.021 0.000 0.204 376 Q C 2.027 177.978 176.000 -0.080 0.000 0.975 376 Q CA 1.727 57.480 55.803 -0.084 0.000 0.866 376 Q CB -0.403 28.299 28.738 -0.061 0.000 0.915 376 Q HN 0.624 nan 8.270 nan 0.000 0.440 377 A N 0.017 122.791 122.820 -0.077 0.000 1.929 377 A HA 0.028 4.361 4.320 0.021 0.000 0.216 377 A C 2.241 179.795 177.584 -0.050 0.000 1.176 377 A CA 1.443 53.449 52.037 -0.051 0.000 0.628 377 A CB -1.038 17.942 19.000 -0.033 0.000 0.816 377 A HN 0.502 nan 8.150 nan 0.000 0.444 378 A N 0.467 123.235 122.820 -0.086 0.000 1.845 378 A HA -0.127 4.206 4.320 0.021 0.000 0.215 378 A C 2.057 179.599 177.584 -0.071 0.000 1.195 378 A CA 1.570 53.566 52.037 -0.068 0.000 0.616 378 A CB -0.803 18.091 19.000 -0.177 0.000 0.832 378 A HN 0.487 nan 8.150 nan 0.000 0.443 379 I N -0.217 120.282 120.570 -0.120 0.000 2.300 379 I HA -0.270 3.913 4.170 0.021 0.000 0.252 379 I C 1.364 177.460 176.117 -0.035 0.000 1.119 379 I CA 1.161 62.416 61.300 -0.076 0.000 1.384 379 I CB -0.373 37.581 38.000 -0.077 0.000 1.062 379 I HN 0.251 nan 8.210 nan 0.000 0.426 380 L N -0.337 120.867 121.223 -0.031 0.000 2.672 380 L HA 0.085 4.438 4.340 0.021 0.000 0.236 380 L C 1.154 178.020 176.870 -0.006 0.000 1.186 380 L CA 0.130 54.962 54.840 -0.015 0.000 0.977 380 L CB -0.197 41.854 42.059 -0.015 0.000 1.203 380 L HN 0.115 nan 8.230 nan 0.000 0.448 381 S N -0.993 114.705 115.700 -0.003 0.000 2.699 381 S HA 0.323 4.806 4.470 0.021 0.000 0.277 381 S C 0.545 175.155 174.600 0.017 0.000 1.062 381 S CA 0.313 58.518 58.200 0.008 0.000 1.116 381 S CB 1.884 65.091 63.200 0.013 0.000 0.977 381 S HN 0.349 nan 8.310 nan 0.000 0.498 382 G N 2.004 110.814 108.800 0.017 0.000 2.046 382 G HA2 0.384 4.357 3.960 0.021 0.000 0.180 382 G HA3 0.384 4.357 3.960 0.021 0.000 0.180 382 G C -2.239 172.689 174.900 0.046 0.000 1.990 382 G CA -0.557 44.561 45.100 0.030 0.000 0.997 382 G HN 0.080 nan 8.290 nan 0.000 0.592 383 D N 1.175 121.592 120.400 0.030 0.000 2.861 383 D HA 0.370 5.023 4.640 0.021 0.000 0.216 383 D C 0.007 176.322 176.300 0.025 0.000 1.323 383 D CA -0.801 53.225 54.000 0.043 0.000 0.917 383 D CB 1.781 42.560 40.800 -0.035 0.000 1.582 383 D HN 0.311 nan 8.370 nan 0.000 0.576 384 K N 1.569 122.003 120.400 0.056 0.000 2.405 384 K HA 0.201 4.534 4.320 0.021 0.000 0.273 384 K C -0.200 176.414 176.600 0.023 0.000 1.116 384 K CA 0.541 56.854 56.287 0.043 0.000 1.155 384 K CB -0.093 32.443 32.500 0.060 0.000 0.858 384 K HN 0.159 nan 8.250 nan 0.000 0.477 385 S N 3.478 119.184 115.700 0.010 0.000 2.801 385 S HA 0.097 4.580 4.470 0.021 0.000 0.236 385 S C -1.276 173.326 174.600 0.004 0.000 0.852 385 S CA -0.634 57.566 58.200 -0.000 0.000 1.089 385 S CB -0.093 63.095 63.200 -0.020 0.000 1.376 385 S HN 0.611 nan 8.310 nan 0.000 0.470 386 E N 1.374 121.580 120.200 0.010 0.000 2.167 386 E HA 0.431 4.794 4.350 0.021 0.000 0.247 386 E C 0.278 176.884 176.600 0.009 0.000 0.961 386 E CA -0.222 56.183 56.400 0.008 0.000 0.797 386 E CB -0.063 29.643 29.700 0.010 0.000 1.182 386 E HN 0.405 nan 8.360 nan 0.000 0.437 387 N N 1.921 120.625 118.700 0.006 0.000 2.412 387 N HA 0.008 4.761 4.740 0.021 0.000 0.184 387 N C -0.053 175.459 175.510 0.003 0.000 1.101 387 N CA 0.235 53.289 53.050 0.006 0.000 0.881 387 N CB 0.631 39.120 38.487 0.004 0.000 0.969 387 N HN 0.190 nan 8.380 nan 0.000 0.459 388 V N 1.104 121.019 119.914 0.002 0.000 2.443 388 V HA 0.207 4.340 4.120 0.021 0.000 0.326 388 V C 0.577 176.673 176.094 0.003 0.000 1.580 388 V CA 0.266 62.567 62.300 0.001 0.000 1.629 388 V CB -0.200 31.623 31.823 -0.001 0.000 1.471 388 V HN 0.250 nan 8.190 nan 0.000 0.532 389 Q N -0.557 119.246 119.800 0.005 0.000 1.930 389 Q HA 0.084 4.437 4.340 0.021 0.000 0.190 389 Q C 0.458 176.462 176.000 0.006 0.000 0.766 389 Q CA 0.097 55.903 55.803 0.006 0.000 0.931 389 Q CB 1.052 29.794 28.738 0.007 0.000 1.227 389 Q HN 0.585 nan 8.270 nan 0.000 0.417 390 D N 0.108 120.512 120.400 0.006 0.000 2.162 390 D HA 0.061 4.714 4.640 0.021 0.000 0.205 390 D C 1.104 177.408 176.300 0.006 0.000 0.964 390 D CA 0.891 54.895 54.000 0.007 0.000 0.847 390 D CB 0.744 41.549 40.800 0.008 0.000 0.988 390 D HN 0.092 nan 8.370 nan 0.000 0.480 391 L N -2.010 119.216 121.223 0.004 0.000 3.364 391 L HA 0.320 4.673 4.340 0.021 0.000 0.221 391 L C -1.870 175.002 176.870 0.002 0.000 1.648 391 L CA -0.518 54.324 54.840 0.004 0.000 1.676 391 L CB -0.118 41.943 42.059 0.004 0.000 1.712 391 L HN -0.059 nan 8.230 nan 0.000 0.559 392 L N 1.401 122.625 121.223 0.002 0.000 2.415 392 L HA 0.730 5.083 4.340 0.021 0.000 0.268 392 L C -0.366 176.503 176.870 -0.001 0.000 0.984 392 L CA -0.848 53.992 54.840 0.001 0.000 0.853 392 L CB 1.079 43.139 42.059 0.001 0.000 1.215 392 L HN 0.435 nan 8.230 nan 0.000 0.419 393 L N 1.269 122.491 121.223 -0.002 0.000 2.420 393 L HA 0.485 4.838 4.340 0.021 0.000 0.198 393 L C -0.062 176.804 176.870 -0.006 0.000 1.165 393 L CA -0.207 54.630 54.840 -0.005 0.000 0.863 393 L CB -0.084 41.970 42.059 -0.009 0.000 1.371 393 L HN 0.611 nan 8.230 nan 0.000 0.536 394 L N 0.808 122.025 121.223 -0.009 0.000 2.262 394 L HA 0.437 4.790 4.340 0.021 0.000 0.288 394 L C -1.137 175.727 176.870 -0.010 0.000 1.035 394 L CA 0.067 54.901 54.840 -0.009 0.000 0.820 394 L CB -0.028 42.024 42.059 -0.011 0.000 1.204 394 L HN 0.581 nan 8.230 nan 0.000 0.424 395 D N 4.219 124.616 120.400 -0.005 0.000 2.339 395 D HA 0.393 5.045 4.640 0.021 0.000 0.256 395 D C -0.099 176.201 176.300 -0.001 0.000 1.214 395 D CA 0.344 54.342 54.000 -0.003 0.000 0.877 395 D CB 0.938 41.738 40.800 0.000 0.000 1.111 395 D HN 0.384 nan 8.370 nan 0.000 0.478 396 V N -0.324 119.588 119.914 -0.004 0.000 3.113 396 V HA 0.697 4.830 4.120 0.021 0.000 0.316 396 V C 0.271 176.369 176.094 0.006 0.000 1.125 396 V CA -1.190 61.110 62.300 0.000 0.000 1.026 396 V CB 1.548 33.366 31.823 -0.009 0.000 1.080 396 V HN 0.519 nan 8.190 nan 0.000 0.444 397 T N -0.216 114.347 114.554 0.015 0.000 2.853 397 T HA 0.312 4.675 4.350 0.021 0.000 0.298 397 T C -1.876 172.834 174.700 0.017 0.000 0.978 397 T CA -0.570 61.544 62.100 0.023 0.000 1.152 397 T CB 0.754 69.645 68.868 0.040 0.000 0.914 397 T HN 0.664 nan 8.240 nan 0.000 0.539 398 P HA 0.147 nan 4.420 nan 0.000 0.216 398 P C -0.014 177.298 177.300 0.021 0.000 1.153 398 P CA 0.722 63.830 63.100 0.014 0.000 0.844 398 P CB 0.223 31.932 31.700 0.014 0.000 0.787 399 L N -2.170 119.072 121.223 0.032 0.000 2.371 399 L HA 0.323 4.675 4.340 0.021 0.000 0.262 399 L C -0.002 176.900 176.870 0.053 0.000 1.006 399 L CA -1.016 53.849 54.840 0.040 0.000 0.818 399 L CB 2.115 44.201 42.059 0.045 0.000 1.354 399 L HN -0.339 nan 8.230 nan 0.000 0.415 400 S N 1.989 117.720 115.700 0.051 0.000 2.558 400 S HA 0.350 4.833 4.470 0.021 0.000 0.288 400 S C -0.211 174.443 174.600 0.090 0.000 1.318 400 S CA -0.206 58.028 58.200 0.057 0.000 1.056 400 S CB 0.194 63.418 63.200 0.039 0.000 0.853 400 S HN 0.255 nan 8.310 nan 0.000 0.505 401 L N 2.021 123.313 121.223 0.116 0.000 2.330 401 L HA 0.860 5.213 4.340 0.021 0.000 0.271 401 L C 0.750 177.710 176.870 0.149 0.000 1.013 401 L CA -0.371 54.598 54.840 0.214 0.000 0.816 401 L CB 1.896 44.166 42.059 0.352 0.000 1.287 401 L HN 0.852 nan 8.230 nan 0.000 0.435 402 G N 1.724 110.674 108.800 0.251 0.000 2.428 402 G HA2 0.547 4.519 3.960 0.021 0.000 0.305 402 G HA3 0.547 4.519 3.960 0.021 0.000 0.305 402 G C -1.930 173.080 174.900 0.183 0.000 1.260 402 G CA -0.467 44.651 45.100 0.029 0.000 0.853 402 G HN 0.398 nan 8.290 nan 0.000 0.480 403 I N 0.163 120.765 120.570 0.053 0.000 2.802 403 I HA 0.341 4.524 4.170 0.021 0.000 0.298 403 I C -0.409 175.704 176.117 -0.007 0.000 1.176 403 I CA -0.683 60.652 61.300 0.057 0.000 1.025 403 I CB 2.766 40.706 38.000 -0.100 0.000 1.243 403 I HN 0.689 nan 8.210 nan 0.000 0.424 404 E N 3.375 123.585 120.200 0.016 0.000 2.344 404 E HA 0.266 4.628 4.350 0.021 0.000 0.270 404 E C -0.905 175.608 176.600 -0.145 0.000 1.021 404 E CA -0.203 56.144 56.400 -0.088 0.000 0.887 404 E CB 0.900 30.570 29.700 -0.051 0.000 0.997 404 E HN 0.600 nan 8.360 nan 0.000 0.429 405 T N 0.951 115.419 114.554 -0.143 0.000 2.932 405 T HA 0.646 5.009 4.350 0.021 0.000 0.289 405 T C 0.089 174.682 174.700 -0.179 0.000 1.039 405 T CA -0.599 61.440 62.100 -0.102 0.000 1.024 405 T CB 1.581 70.460 68.868 0.019 0.000 1.090 405 T HN 0.627 nan 8.240 nan 0.000 0.496 406 A N 0.389 123.098 122.820 -0.185 0.000 2.622 406 A HA 0.394 4.727 4.320 0.021 0.000 0.235 406 A C 1.694 179.090 177.584 -0.314 0.000 1.013 406 A CA 0.785 52.624 52.037 -0.329 0.000 0.765 406 A CB -1.408 17.267 19.000 -0.542 0.000 0.921 406 A HN 2.521 nan 8.150 nan 0.000 0.506 407 G N 0.641 109.250 108.800 -0.318 0.000 2.213 407 G HA2 0.199 4.172 3.960 0.021 0.000 0.236 407 G HA3 0.199 4.172 3.960 0.021 0.000 0.236 407 G C 1.641 175.756 174.900 -1.308 0.000 0.991 407 G CA 0.897 45.726 45.100 -0.451 0.000 0.629 407 G HN 2.950 nan 8.290 nan 0.000 0.517 408 G N -1.599 106.578 108.800 -1.038 0.000 2.141 408 G HA2 0.139 4.112 3.960 0.021 0.000 0.242 408 G HA3 0.139 4.112 3.960 0.021 0.000 0.242 408 G C 1.099 175.628 174.900 -0.618 0.000 0.982 408 G CA 1.389 45.862 45.100 -1.044 0.000 0.662 408 G HN 2.348 nan 8.290 nan 0.000 0.527 409 V N -1.379 118.263 119.914 -0.453 0.000 2.834 409 V HA 0.863 4.996 4.120 0.021 0.000 0.301 409 V C 0.646 176.597 176.094 -0.238 0.000 1.066 409 V CA -0.322 61.797 62.300 -0.302 0.000 1.052 409 V CB 1.695 33.391 31.823 -0.213 0.000 1.021 409 V HN 0.713 nan 8.190 nan 0.000 0.480 410 M N 4.681 124.163 119.600 -0.196 0.000 2.188 410 M HA 0.521 5.013 4.480 0.021 0.000 0.357 410 M C -0.186 176.071 176.300 -0.072 0.000 1.204 410 M CA 0.691 55.906 55.300 -0.142 0.000 1.095 410 M CB 1.002 33.522 32.600 -0.134 0.000 1.604 410 M HN 0.902 nan 8.290 nan 0.000 0.464 411 T N 5.149 119.684 114.554 -0.032 0.000 2.892 411 T HA 0.462 4.824 4.350 0.021 0.000 0.311 411 T C -0.706 173.988 174.700 -0.010 0.000 1.033 411 T CA -0.627 61.478 62.100 0.009 0.000 0.991 411 T CB 0.516 69.447 68.868 0.106 0.000 0.981 411 T HN 0.515 nan 8.240 nan 0.000 0.457 412 V N 4.989 124.886 119.914 -0.028 0.000 2.740 412 V HA 0.128 4.261 4.120 0.021 0.000 0.303 412 V C 0.852 176.880 176.094 -0.110 0.000 1.054 412 V CA -0.213 62.053 62.300 -0.055 0.000 1.106 412 V CB 0.827 32.632 31.823 -0.029 0.000 0.957 412 V HN 0.734 nan 8.190 nan 0.000 0.486 413 L N 4.074 125.164 121.223 -0.223 0.000 2.445 413 L HA 0.441 4.794 4.340 0.021 0.000 0.207 413 L C 0.491 177.271 176.870 -0.149 0.000 1.053 413 L CA 1.330 55.979 54.840 -0.318 0.000 0.841 413 L CB 0.222 41.722 42.059 -0.932 0.000 1.074 413 L HN 0.503 nan 8.230 nan 0.000 0.479 414 I N 1.149 121.676 120.570 -0.072 0.000 2.517 414 I HA 0.130 4.313 4.170 0.021 0.000 0.280 414 I C 0.046 176.181 176.117 0.029 0.000 1.061 414 I CA -0.580 60.731 61.300 0.018 0.000 1.091 414 I CB 1.504 39.562 38.000 0.097 0.000 1.205 414 I HN 0.086 nan 8.210 nan 0.000 0.459 415 K N 6.164 126.572 120.400 0.014 0.000 2.276 415 K HA 0.312 4.644 4.320 0.021 0.000 0.259 415 K C 0.080 176.694 176.600 0.024 0.000 1.001 415 K CA -0.602 55.695 56.287 0.017 0.000 0.927 415 K CB 0.820 33.325 32.500 0.009 0.000 0.969 415 K HN 0.591 nan 8.250 nan 0.000 0.490 416 R N 1.700 122.214 120.500 0.024 0.000 2.623 416 R HA -0.014 4.339 4.340 0.021 0.000 0.271 416 R C -0.461 175.844 176.300 0.008 0.000 1.043 416 R CA -0.061 56.051 56.100 0.020 0.000 1.083 416 R CB -0.058 30.253 30.300 0.018 0.000 0.974 416 R HN 0.966 nan 8.270 nan 0.000 0.436 417 N N -1.275 117.427 118.700 0.003 0.000 2.997 417 N HA -0.133 4.620 4.740 0.021 0.000 0.214 417 N C -0.976 174.532 175.510 -0.002 0.000 0.904 417 N CA 1.505 54.550 53.050 -0.009 0.000 1.021 417 N CB -1.396 37.077 38.487 -0.023 0.000 1.040 417 N HN 0.785 nan 8.380 nan 0.000 0.573 418 T N 2.194 116.754 114.554 0.010 0.000 2.916 418 T HA 0.177 4.539 4.350 0.021 0.000 0.303 418 T C 0.876 175.585 174.700 0.014 0.000 1.025 418 T CA 0.366 62.475 62.100 0.015 0.000 1.142 418 T CB 0.847 69.731 68.868 0.025 0.000 0.947 418 T HN 0.065 nan 8.240 nan 0.000 0.544 419 T N 2.922 117.484 114.554 0.012 0.000 2.785 419 T HA -0.022 4.341 4.350 0.021 0.000 0.341 419 T C 1.711 176.421 174.700 0.016 0.000 1.093 419 T CA -0.144 61.962 62.100 0.011 0.000 1.103 419 T CB 0.205 69.080 68.868 0.011 0.000 1.011 419 T HN 0.594 nan 8.240 nan 0.000 0.549 420 I N 2.086 122.664 120.570 0.014 0.000 2.130 420 I HA 0.057 4.240 4.170 0.021 0.000 0.234 420 I C -1.390 174.739 176.117 0.021 0.000 1.067 420 I CA 0.338 61.648 61.300 0.017 0.000 1.339 420 I CB -0.282 37.725 38.000 0.011 0.000 1.073 420 I HN 0.452 nan 8.210 nan 0.000 0.405 421 P HA 0.153 nan 4.420 nan 0.000 0.266 421 P C -1.464 175.851 177.300 0.026 0.000 1.586 421 P CA 0.186 63.298 63.100 0.020 0.000 1.088 421 P CB 0.222 31.931 31.700 0.014 0.000 1.584 422 T N -0.119 114.456 114.554 0.036 0.000 2.903 422 T HA 0.726 5.089 4.350 0.021 0.000 0.299 422 T C -0.858 173.878 174.700 0.060 0.000 1.093 422 T CA -1.161 60.965 62.100 0.042 0.000 1.002 422 T CB 1.925 70.817 68.868 0.041 0.000 1.127 422 T HN 0.168 nan 8.240 nan 0.000 0.488 423 K N 1.248 121.684 120.400 0.061 0.000 2.413 423 K HA 0.753 5.086 4.320 0.021 0.000 0.257 423 K C -0.975 175.673 176.600 0.081 0.000 0.946 423 K CA -0.770 55.566 56.287 0.082 0.000 0.823 423 K CB 1.891 34.431 32.500 0.067 0.000 1.109 423 K HN 0.377 nan 8.250 nan 0.000 0.427 424 Q N 1.305 121.169 119.800 0.108 0.000 2.337 424 Q HA 0.519 4.872 4.340 0.021 0.000 0.266 424 Q C -1.144 174.906 176.000 0.084 0.000 1.023 424 Q CA -0.415 55.430 55.803 0.070 0.000 0.829 424 Q CB 2.685 31.447 28.738 0.039 0.000 1.306 424 Q HN 0.806 nan 8.270 nan 0.000 0.449 425 T N 2.375 116.963 114.554 0.057 0.000 2.893 425 T HA 0.676 5.039 4.350 0.021 0.000 0.291 425 T C -1.096 173.626 174.700 0.037 0.000 1.028 425 T CA -0.727 61.418 62.100 0.075 0.000 0.995 425 T CB 1.384 70.298 68.868 0.077 0.000 1.051 425 T HN 0.420 nan 8.240 nan 0.000 0.470 426 Q N 0.657 120.500 119.800 0.070 0.000 2.377 426 Q HA 0.496 4.849 4.340 0.021 0.000 0.279 426 Q C -1.254 174.713 176.000 -0.054 0.000 1.049 426 Q CA -0.813 54.962 55.803 -0.047 0.000 0.825 426 Q CB 2.599 31.267 28.738 -0.118 0.000 1.401 426 Q HN 0.575 nan 8.270 nan 0.000 0.404 427 T N 1.621 116.020 114.554 -0.260 0.000 2.902 427 T HA 0.721 5.084 4.350 0.021 0.000 0.283 427 T C -0.949 173.469 174.700 -0.471 0.000 1.009 427 T CA -0.221 61.783 62.100 -0.159 0.000 1.051 427 T CB 0.430 69.258 68.868 -0.067 0.000 0.999 427 T HN 0.249 nan 8.240 nan 0.000 0.474 428 F N 0.416 120.375 119.950 0.015 0.000 2.664 428 F HA 0.738 5.278 4.527 0.021 0.000 0.329 428 F C 0.705 176.520 175.800 0.025 0.000 1.090 428 F CA -0.921 57.088 58.000 0.016 0.000 0.978 428 F CB 1.905 40.913 39.000 0.012 0.000 1.378 428 F HN 0.669 nan 8.300 nan 0.000 0.495 429 T N -3.214 111.479 114.554 0.232 0.000 2.804 429 T HA 0.635 4.998 4.350 0.021 0.000 0.290 429 T C -0.443 174.347 174.700 0.150 0.000 1.099 429 T CA -0.772 61.415 62.100 0.145 0.000 1.011 429 T CB 1.253 70.175 68.868 0.089 0.000 1.291 429 T HN 0.747 nan 8.240 nan 0.000 0.523 430 T N -0.573 114.050 114.554 0.114 0.000 2.868 430 T HA 0.308 4.671 4.350 0.021 0.000 0.292 430 T C 0.450 175.242 174.700 0.153 0.000 1.028 430 T CA -0.504 61.671 62.100 0.125 0.000 1.059 430 T CB 0.608 69.532 68.868 0.092 0.000 0.991 430 T HN 0.664 nan 8.240 nan 0.000 0.531 431 Y N 1.158 121.496 120.300 0.064 0.000 2.301 431 Y HA 0.323 4.886 4.550 0.022 0.000 0.295 431 Y C 1.621 177.561 175.900 0.067 0.000 1.126 431 Y CA 0.566 58.708 58.100 0.069 0.000 1.154 431 Y CB 0.056 38.568 38.460 0.086 0.000 1.075 431 Y HN 0.709 nan 8.280 nan 0.000 0.534 432 S N -0.232 115.502 115.700 0.058 0.000 2.747 432 S HA 0.281 4.764 4.470 0.021 0.000 0.300 432 S C -1.228 173.370 174.600 -0.003 0.000 1.121 432 S CA -0.792 57.392 58.200 -0.028 0.000 0.995 432 S CB 0.564 63.818 63.200 0.091 0.000 1.113 432 S HN 0.252 nan 8.310 nan 0.000 0.547 433 D N 2.312 122.703 120.400 -0.014 0.000 2.399 433 D HA 0.206 4.859 4.640 0.021 0.000 0.241 433 D C -0.055 176.256 176.300 0.019 0.000 1.133 433 D CA 0.238 54.236 54.000 -0.003 0.000 0.890 433 D CB 0.081 40.875 40.800 -0.010 0.000 1.201 433 D HN 0.435 nan 8.370 nan 0.000 0.432 434 N N 1.430 120.142 118.700 0.019 0.000 2.689 434 N HA -0.260 4.493 4.740 0.021 0.000 0.263 434 N C -0.641 174.891 175.510 0.037 0.000 0.987 434 N CA 0.521 53.586 53.050 0.026 0.000 0.782 434 N CB -0.879 37.620 38.487 0.020 0.000 0.903 434 N HN 0.610 nan 8.380 nan 0.000 0.547 435 Q N 0.469 120.298 119.800 0.048 0.000 2.293 435 Q HA 0.123 4.476 4.340 0.021 0.000 0.263 435 Q C -1.317 174.716 176.000 0.055 0.000 1.002 435 Q CA -1.486 54.355 55.803 0.063 0.000 0.910 435 Q CB 0.940 29.728 28.738 0.084 0.000 1.185 435 Q HN 0.063 nan 8.270 nan 0.000 0.401 436 P HA -0.124 nan 4.420 nan 0.000 0.216 436 P C -0.101 177.228 177.300 0.048 0.000 1.154 436 P CA 1.311 64.438 63.100 0.046 0.000 0.865 436 P CB 0.200 31.927 31.700 0.045 0.000 0.789 437 G N -2.796 106.036 108.800 0.054 0.000 2.488 437 G HA2 0.482 4.455 3.960 0.021 0.000 0.301 437 G HA3 0.482 4.455 3.960 0.021 0.000 0.301 437 G C -1.746 173.181 174.900 0.044 0.000 1.339 437 G CA -0.186 44.944 45.100 0.049 0.000 0.803 437 G HN 0.074 nan 8.290 nan 0.000 0.482 438 V N -2.079 117.848 119.914 0.022 0.000 2.769 438 V HA 0.862 4.995 4.120 0.021 0.000 0.312 438 V C -0.771 175.280 176.094 -0.071 0.000 1.061 438 V CA -1.200 61.091 62.300 -0.015 0.000 0.931 438 V CB 1.688 33.493 31.823 -0.029 0.000 1.010 438 V HN 0.876 nan 8.190 nan 0.000 0.433 439 L N 4.873 126.033 121.223 -0.105 0.000 2.257 439 L HA 0.563 4.916 4.340 0.021 0.000 0.290 439 L C -0.361 176.345 176.870 -0.274 0.000 1.044 439 L CA -0.294 54.451 54.840 -0.159 0.000 0.810 439 L CB 0.746 42.743 42.059 -0.102 0.000 1.193 439 L HN 0.596 nan 8.230 nan 0.000 0.425 440 I N 5.720 126.002 120.570 -0.480 0.000 2.325 440 I HA 0.251 4.434 4.170 0.021 0.000 0.291 440 I C -0.056 175.763 176.117 -0.497 0.000 1.019 440 I CA -0.095 60.822 61.300 -0.638 0.000 1.302 440 I CB 1.081 38.293 38.000 -1.314 0.000 1.401 440 I HN 0.669 nan 8.210 nan 0.000 0.485 441 Q N 6.480 126.122 119.800 -0.262 0.000 2.337 441 Q HA 0.450 4.802 4.340 0.021 0.000 0.264 441 Q C -1.274 174.675 176.000 -0.086 0.000 1.007 441 Q CA -0.735 54.965 55.803 -0.171 0.000 0.727 441 Q CB 1.810 30.499 28.738 -0.082 0.000 1.256 441 Q HN 0.286 nan 8.270 nan 0.000 0.467 442 V N 3.593 123.433 119.914 -0.123 0.000 2.529 442 V HA 0.133 4.266 4.120 0.021 0.000 0.292 442 V C -0.670 175.310 176.094 -0.189 0.000 1.028 442 V CA 0.329 62.615 62.300 -0.022 0.000 1.074 442 V CB -0.756 31.017 31.823 -0.083 0.000 0.958 442 V HN 0.610 nan 8.190 nan 0.000 0.481 443 Y N 2.589 122.941 120.300 0.086 0.000 2.524 443 Y HA 0.605 5.168 4.550 0.021 0.000 0.344 443 Y C 0.167 176.109 175.900 0.070 0.000 1.012 443 Y CA -0.864 57.265 58.100 0.048 0.000 1.068 443 Y CB 2.076 40.544 38.460 0.013 0.000 1.249 443 Y HN 0.658 nan 8.280 nan 0.000 0.468 444 E N 0.973 121.309 120.200 0.226 0.000 2.293 444 E HA 0.695 5.058 4.350 0.021 0.000 0.270 444 E C -0.715 175.961 176.600 0.127 0.000 0.879 444 E CA -0.571 55.916 56.400 0.145 0.000 0.756 444 E CB 2.012 31.766 29.700 0.090 0.000 1.208 444 E HN 0.887 nan 8.360 nan 0.000 0.428 445 G N 2.267 111.120 108.800 0.088 0.000 2.369 445 G HA2 -0.023 3.950 3.960 0.021 0.000 0.307 445 G HA3 -0.023 3.950 3.960 0.021 0.000 0.307 445 G C -0.537 174.387 174.900 0.040 0.000 1.327 445 G CA -0.547 44.589 45.100 0.059 0.000 0.963 445 G HN 0.451 nan 8.290 nan 0.000 0.590 446 E N -0.233 119.983 120.200 0.027 0.000 2.562 446 E HA 0.152 4.514 4.350 0.021 0.000 0.214 446 E C 1.012 177.617 176.600 0.007 0.000 0.979 446 E CA -0.150 56.263 56.400 0.021 0.000 1.002 446 E CB 0.643 30.362 29.700 0.032 0.000 1.048 446 E HN 0.374 nan 8.360 nan 0.000 0.488 447 R N 0.405 120.897 120.500 -0.015 0.000 2.577 447 R HA 0.445 4.797 4.340 0.021 0.000 0.269 447 R C 1.178 177.439 176.300 -0.065 0.000 1.084 447 R CA 0.284 56.358 56.100 -0.043 0.000 1.163 447 R CB 0.589 30.837 30.300 -0.087 0.000 1.100 447 R HN 0.035 nan 8.270 nan 0.000 0.547 448 A N 1.908 124.684 122.820 -0.074 0.000 1.872 448 A HA 0.007 4.340 4.320 0.021 0.000 0.214 448 A C 0.812 178.310 177.584 -0.144 0.000 1.187 448 A CA 1.022 53.006 52.037 -0.088 0.000 0.614 448 A CB -0.053 18.906 19.000 -0.068 0.000 0.826 448 A HN 0.422 nan 8.150 nan 0.000 0.442 449 M N 0.497 119.992 119.600 -0.174 0.000 2.314 449 M HA 0.178 4.671 4.480 0.021 0.000 0.342 449 M C 1.616 177.737 176.300 -0.299 0.000 1.171 449 M CA 0.435 55.589 55.300 -0.244 0.000 1.098 449 M CB 0.616 33.081 32.600 -0.224 0.000 1.559 449 M HN 0.499 nan 8.290 nan 0.000 0.459 450 T N -0.471 113.820 114.554 -0.439 0.000 2.881 450 T HA -0.109 4.254 4.350 0.021 0.000 0.270 450 T C 1.310 175.714 174.700 -0.493 0.000 1.068 450 T CA 1.105 62.764 62.100 -0.734 0.000 1.131 450 T CB -0.069 68.035 68.868 -1.273 0.000 0.871 450 T HN 0.453 nan 8.240 nan 0.000 0.479 451 K N 1.482 121.722 120.400 -0.266 0.000 2.362 451 K HA 0.047 4.380 4.320 0.021 0.000 0.200 451 K C 1.529 178.074 176.600 -0.093 0.000 1.046 451 K CA 0.797 57.018 56.287 -0.110 0.000 0.952 451 K CB -0.174 32.298 32.500 -0.046 0.000 0.753 451 K HN 0.472 nan 8.250 nan 0.000 0.466 452 D N -0.106 120.210 120.400 -0.139 0.000 2.349 452 D HA 0.057 4.710 4.640 0.021 0.000 0.214 452 D C -0.148 176.108 176.300 -0.073 0.000 1.063 452 D CA 0.151 54.079 54.000 -0.121 0.000 0.847 452 D CB 0.305 40.997 40.800 -0.180 0.000 0.933 452 D HN 0.100 nan 8.370 nan 0.000 0.513 453 N N 0.369 119.036 118.700 -0.055 0.000 2.592 453 N HA 0.267 5.019 4.740 0.021 0.000 0.292 453 N C -0.417 175.196 175.510 0.172 0.000 1.260 453 N CA -0.468 52.608 53.050 0.043 0.000 0.910 453 N CB 0.864 39.376 38.487 0.041 0.000 1.257 453 N HN -0.114 nan 8.380 nan 0.000 0.569 454 N N 0.102 118.921 118.700 0.200 0.000 2.438 454 N HA 0.273 5.026 4.740 0.021 0.000 0.282 454 N C -0.740 174.858 175.510 0.148 0.000 1.037 454 N CA -0.599 52.549 53.050 0.164 0.000 0.942 454 N CB 1.436 39.969 38.487 0.077 0.000 1.136 454 N HN 0.268 nan 8.380 nan 0.000 0.481 455 L N 3.643 124.859 121.223 -0.012 0.000 2.319 455 L HA 0.215 4.568 4.340 0.021 0.000 0.280 455 L C 0.171 176.887 176.870 -0.257 0.000 1.099 455 L CA 0.357 54.920 54.840 -0.462 0.000 0.828 455 L CB 0.416 42.223 42.059 -0.420 0.000 1.150 455 L HN 0.669 nan 8.230 nan 0.000 0.442 456 L N 4.614 125.675 121.223 -0.271 0.000 2.515 456 L HA 0.525 4.878 4.340 0.021 0.000 0.223 456 L C 0.884 177.672 176.870 -0.136 0.000 1.079 456 L CA 0.342 55.093 54.840 -0.147 0.000 0.857 456 L CB -0.115 41.884 42.059 -0.100 0.000 1.050 456 L HN 0.813 nan 8.230 nan 0.000 0.476 457 G N 0.901 109.594 108.800 -0.178 0.000 2.355 457 G HA2 0.381 4.354 3.960 0.021 0.000 0.296 457 G HA3 0.381 4.354 3.960 0.021 0.000 0.296 457 G C -1.925 172.909 174.900 -0.109 0.000 1.507 457 G CA -0.685 44.350 45.100 -0.109 0.000 0.823 457 G HN 0.061 nan 8.290 nan 0.000 0.569 458 K N -1.170 119.206 120.400 -0.040 0.000 2.546 458 K HA 0.858 5.190 4.320 0.021 0.000 0.264 458 K C -1.281 175.364 176.600 0.076 0.000 0.937 458 K CA -1.152 55.099 56.287 -0.059 0.000 0.833 458 K CB 2.361 34.799 32.500 -0.104 0.000 1.378 458 K HN 1.324 nan 8.250 nan 0.000 0.432 459 F N -1.501 118.419 119.950 -0.050 0.000 2.631 459 F HA 0.579 5.119 4.527 0.021 0.000 0.308 459 F C -0.921 174.864 175.800 -0.024 0.000 1.097 459 F CA -0.955 57.023 58.000 -0.035 0.000 0.952 459 F CB 1.896 40.873 39.000 -0.039 0.000 1.307 459 F HN 0.716 nan 8.300 nan 0.000 0.450 460 E N 1.454 121.749 120.200 0.159 0.000 2.232 460 E HA 0.655 5.018 4.350 0.021 0.000 0.265 460 E C -1.907 174.802 176.600 0.181 0.000 1.001 460 E CA -1.179 55.258 56.400 0.062 0.000 0.870 460 E CB 1.983 31.714 29.700 0.053 0.000 1.175 460 E HN 0.809 nan 8.360 nan 0.000 0.407 461 L N 3.237 124.519 121.223 0.098 0.000 2.492 461 L HA 0.294 4.647 4.340 0.021 0.000 0.258 461 L C -0.463 176.453 176.870 0.076 0.000 1.028 461 L CA -0.162 54.754 54.840 0.126 0.000 0.900 461 L CB 1.097 43.236 42.059 0.135 0.000 1.191 461 L HN 0.666 nan 8.230 nan 0.000 0.459 462 T N -0.212 114.384 114.554 0.070 0.000 2.862 462 T HA 0.679 5.042 4.350 0.021 0.000 0.276 462 T C 0.987 175.717 174.700 0.050 0.000 0.974 462 T CA 0.047 62.179 62.100 0.054 0.000 0.966 462 T CB 1.509 70.405 68.868 0.047 0.000 1.072 462 T HN 1.303 nan 8.240 nan 0.000 0.538 463 G N 0.092 108.917 108.800 0.042 0.000 2.141 463 G HA2 -0.173 3.800 3.960 0.021 0.000 0.242 463 G HA3 -0.173 3.800 3.960 0.021 0.000 0.242 463 G C 0.122 175.045 174.900 0.039 0.000 0.982 463 G CA -0.138 44.984 45.100 0.037 0.000 0.662 463 G HN 0.793 nan 8.290 nan 0.000 0.527 464 I N 1.714 122.310 120.570 0.043 0.000 2.587 464 I HA 0.161 4.344 4.170 0.021 0.000 0.284 464 I C -1.696 174.443 176.117 0.037 0.000 1.134 464 I CA -2.143 59.183 61.300 0.043 0.000 1.410 464 I CB 0.144 38.173 38.000 0.049 0.000 1.392 464 I HN -0.089 nan 8.210 nan 0.000 0.545 465 P HA 0.122 nan 4.420 nan 0.000 0.262 465 P C -2.319 174.997 177.300 0.027 0.000 1.199 465 P CA -0.810 62.306 63.100 0.028 0.000 0.763 465 P CB -0.208 31.507 31.700 0.025 0.000 0.790 466 P HA 0.104 nan 4.420 nan 0.000 0.259 466 P C -0.646 176.666 177.300 0.020 0.000 1.163 466 P CA 1.160 64.274 63.100 0.023 0.000 0.760 466 P CB 0.209 31.920 31.700 0.019 0.000 0.762 467 A N 4.778 127.610 122.820 0.020 0.000 2.606 467 A HA 0.665 4.998 4.320 0.021 0.000 0.293 467 A C -2.970 174.622 177.584 0.012 0.000 1.082 467 A CA -1.716 50.331 52.037 0.016 0.000 0.685 467 A CB 0.784 19.796 19.000 0.020 0.000 1.284 467 A HN 0.225 nan 8.150 nan 0.000 0.408 468 P HA 0.081 nan 4.420 nan 0.000 0.265 468 P C -0.286 177.012 177.300 -0.004 0.000 1.193 468 P CA -0.202 62.897 63.100 -0.002 0.000 0.765 468 P CB 0.346 32.044 31.700 -0.004 0.000 0.823 469 R N 3.465 123.955 120.500 -0.017 0.000 2.481 469 R HA -0.034 4.319 4.340 0.021 0.000 0.291 469 R C 1.074 177.361 176.300 -0.021 0.000 0.934 469 R CA 1.788 57.870 56.100 -0.030 0.000 1.116 469 R CB -1.440 28.812 30.300 -0.080 0.000 0.895 469 R HN 0.878 nan 8.270 nan 0.000 0.410 470 G N 2.497 111.297 108.800 0.001 0.000 2.141 470 G HA2 -0.253 3.720 3.960 0.021 0.000 0.231 470 G HA3 -0.253 3.720 3.960 0.021 0.000 0.231 470 G C 0.414 175.324 174.900 0.017 0.000 0.984 470 G CA 0.115 45.222 45.100 0.011 0.000 0.660 470 G HN 0.494 nan 8.290 nan 0.000 0.525 471 V N 0.361 120.287 119.914 0.020 0.000 2.690 471 V HA 0.157 4.290 4.120 0.021 0.000 0.240 471 V C -0.866 175.247 176.094 0.031 0.000 1.078 471 V CA 1.240 63.553 62.300 0.020 0.000 1.102 471 V CB -0.435 31.398 31.823 0.016 0.000 0.800 471 V HN 0.259 nan 8.190 nan 0.000 0.479 472 P HA 0.073 nan 4.420 nan 0.000 0.265 472 P C -0.615 176.722 177.300 0.061 0.000 1.187 472 P CA 0.648 63.779 63.100 0.050 0.000 0.766 472 P CB 0.167 31.901 31.700 0.057 0.000 0.820 473 Q N 2.636 122.473 119.800 0.062 0.000 2.381 473 Q HA 0.408 4.761 4.340 0.021 0.000 0.263 473 Q C -0.705 175.351 176.000 0.094 0.000 1.030 473 Q CA -0.453 55.392 55.803 0.071 0.000 0.772 473 Q CB 1.242 30.010 28.738 0.049 0.000 1.232 473 Q HN 0.335 nan 8.270 nan 0.000 0.476 474 I N 1.234 121.887 120.570 0.137 0.000 2.362 474 I HA 0.193 4.376 4.170 0.021 0.000 0.289 474 I C 0.432 176.677 176.117 0.214 0.000 0.994 474 I CA -0.302 61.093 61.300 0.159 0.000 1.158 474 I CB 1.515 39.609 38.000 0.157 0.000 1.315 474 I HN 0.379 nan 8.210 nan 0.000 0.451 475 E N 6.135 126.437 120.200 0.171 0.000 2.046 475 E HA 0.418 4.781 4.350 0.021 0.000 0.279 475 E C -1.209 175.519 176.600 0.214 0.000 0.989 475 E CA -0.469 56.038 56.400 0.180 0.000 0.798 475 E CB 0.931 30.700 29.700 0.116 0.000 1.086 475 E HN 0.410 nan 8.360 nan 0.000 0.399 476 V N 3.980 124.072 119.914 0.296 0.000 2.509 476 V HA 0.293 4.426 4.120 0.021 0.000 0.284 476 V C 0.181 176.449 176.094 0.290 0.000 1.047 476 V CA -0.282 62.191 62.300 0.289 0.000 0.952 476 V CB 1.707 33.681 31.823 0.251 0.000 0.988 476 V HN 0.680 nan 8.190 nan 0.000 0.469 477 T N 5.065 119.814 114.554 0.324 0.000 2.848 477 T HA 0.558 4.920 4.350 0.021 0.000 0.285 477 T C -0.956 174.025 174.700 0.469 0.000 0.995 477 T CA -0.161 62.126 62.100 0.312 0.000 0.970 477 T CB 0.890 69.868 68.868 0.183 0.000 0.976 477 T HN 0.281 nan 8.240 nan 0.000 0.441 478 F N 2.954 122.948 119.950 0.074 0.000 2.325 478 F HA 0.401 4.940 4.527 0.021 0.000 0.369 478 F C 0.238 176.063 175.800 0.041 0.000 1.095 478 F CA -1.854 56.182 58.000 0.059 0.000 1.082 478 F CB 0.979 40.015 39.000 0.061 0.000 1.289 478 F HN 0.478 nan 8.300 nan 0.000 0.462 479 D N 4.466 124.932 120.400 0.110 0.000 2.349 479 D HA 0.466 5.119 4.640 0.021 0.000 0.232 479 D C -0.785 175.532 176.300 0.028 0.000 1.071 479 D CA -0.121 53.919 54.000 0.066 0.000 0.832 479 D CB 0.770 41.592 40.800 0.037 0.000 1.086 479 D HN 0.362 nan 8.370 nan 0.000 0.504 480 I N 3.768 124.364 120.570 0.043 0.000 2.355 480 I HA 0.245 4.428 4.170 0.021 0.000 0.288 480 I C -0.062 176.066 176.117 0.018 0.000 0.999 480 I CA -1.021 60.294 61.300 0.024 0.000 1.163 480 I CB 1.374 39.399 38.000 0.041 0.000 1.316 480 I HN 0.441 nan 8.210 nan 0.000 0.454 481 D N 5.372 125.775 120.400 0.005 0.000 2.451 481 D HA 0.317 4.970 4.640 0.021 0.000 0.259 481 D C 1.177 177.480 176.300 0.004 0.000 1.201 481 D CA -0.492 53.511 54.000 0.004 0.000 1.028 481 D CB 0.932 41.730 40.800 -0.003 0.000 1.095 481 D HN 0.464 nan 8.370 nan 0.000 0.539 482 A N 0.539 123.361 122.820 0.003 0.000 1.884 482 A HA -0.280 4.053 4.320 0.021 0.000 0.219 482 A C 1.707 179.291 177.584 0.001 0.000 1.197 482 A CA 1.666 53.705 52.037 0.003 0.000 0.637 482 A CB -0.967 18.034 19.000 0.002 0.000 0.827 482 A HN 0.669 nan 8.150 nan 0.000 0.450 483 N N -0.552 118.146 118.700 -0.002 0.000 2.575 483 N HA 0.086 4.839 4.740 0.021 0.000 0.192 483 N C 1.179 176.686 175.510 -0.005 0.000 1.200 483 N CA 1.144 54.191 53.050 -0.004 0.000 0.897 483 N CB 0.175 38.658 38.487 -0.006 0.000 0.990 483 N HN 0.793 nan 8.380 nan 0.000 0.449 484 G N 0.798 109.597 108.800 -0.003 0.000 2.195 484 G HA2 -0.268 3.704 3.960 0.021 0.000 0.246 484 G HA3 -0.268 3.704 3.960 0.021 0.000 0.246 484 G C 0.207 175.101 174.900 -0.010 0.000 0.984 484 G CA -0.316 44.782 45.100 -0.003 0.000 0.633 484 G HN 0.326 nan 8.290 nan 0.000 0.525 485 I N 1.041 121.601 120.570 -0.016 0.000 2.692 485 I HA 0.339 4.522 4.170 0.021 0.000 0.284 485 I C 0.618 176.713 176.117 -0.035 0.000 1.159 485 I CA -0.383 60.901 61.300 -0.028 0.000 1.423 485 I CB 0.964 38.945 38.000 -0.030 0.000 1.380 485 I HN 0.204 nan 8.210 nan 0.000 0.580 486 L N 7.725 128.913 121.223 -0.058 0.000 2.317 486 L HA 0.468 4.821 4.340 0.021 0.000 0.281 486 L C -0.728 176.067 176.870 -0.124 0.000 1.024 486 L CA -0.068 54.717 54.840 -0.092 0.000 0.810 486 L CB 1.098 43.081 42.059 -0.127 0.000 1.240 486 L HN 0.484 nan 8.230 nan 0.000 0.427 487 N N 4.225 122.847 118.700 -0.131 0.000 2.491 487 N HA 0.352 5.105 4.740 0.021 0.000 0.274 487 N C -1.555 173.857 175.510 -0.165 0.000 1.023 487 N CA -0.292 52.679 53.050 -0.133 0.000 0.902 487 N CB 2.337 40.775 38.487 -0.083 0.000 1.267 487 N HN 0.373 nan 8.380 nan 0.000 0.503 488 V N 2.118 121.907 119.914 -0.210 0.000 2.350 488 V HA 0.416 4.549 4.120 0.021 0.000 0.276 488 V C 0.257 176.344 176.094 -0.011 0.000 1.028 488 V CA -0.432 61.778 62.300 -0.151 0.000 0.860 488 V CB 1.015 32.697 31.823 -0.234 0.000 0.990 488 V HN 0.710 nan 8.190 nan 0.000 0.453 489 S N 3.880 119.637 115.700 0.094 0.000 2.542 489 S HA 0.947 5.430 4.470 0.021 0.000 0.293 489 S C -0.588 174.161 174.600 0.248 0.000 1.089 489 S CA -0.543 57.691 58.200 0.056 0.000 0.961 489 S CB 2.308 65.497 63.200 -0.018 0.000 1.062 489 S HN 1.187 nan 8.310 nan 0.000 0.483 490 A N 1.593 124.574 122.820 0.268 0.000 2.371 490 A HA 0.806 5.139 4.320 0.021 0.000 0.311 490 A C -1.091 176.592 177.584 0.165 0.000 1.068 490 A CA -0.810 51.387 52.037 0.267 0.000 0.744 490 A CB 1.513 20.724 19.000 0.353 0.000 1.239 490 A HN 1.034 nan 8.150 nan 0.000 0.435 491 V N 2.467 122.464 119.914 0.137 0.000 2.531 491 V HA 0.285 4.418 4.120 0.021 0.000 0.301 491 V C -0.828 175.323 176.094 0.095 0.000 1.034 491 V CA -0.650 61.709 62.300 0.098 0.000 0.865 491 V CB 1.871 33.741 31.823 0.079 0.000 0.995 491 V HN 0.959 nan 8.190 nan 0.000 0.424 492 D N 4.945 125.393 120.400 0.080 0.000 2.359 492 D HA 0.109 4.762 4.640 0.021 0.000 0.250 492 D C 1.099 177.434 176.300 0.059 0.000 1.264 492 D CA -0.210 53.833 54.000 0.071 0.000 0.911 492 D CB 1.038 41.875 40.800 0.062 0.000 1.056 492 D HN 0.290 nan 8.370 nan 0.000 0.499 493 K N 1.754 122.190 120.400 0.060 0.000 2.589 493 K HA -0.082 4.251 4.320 0.021 0.000 0.195 493 K C 1.421 178.043 176.600 0.037 0.000 1.040 493 K CA 0.452 56.767 56.287 0.047 0.000 0.950 493 K CB -0.109 32.419 32.500 0.047 0.000 0.781 493 K HN 0.485 nan 8.250 nan 0.000 0.486 494 S N -1.355 114.367 115.700 0.037 0.000 2.511 494 S HA -0.016 4.467 4.470 0.021 0.000 0.214 494 S C 1.654 176.270 174.600 0.027 0.000 0.997 494 S CA 0.771 58.989 58.200 0.030 0.000 0.908 494 S CB 0.255 63.472 63.200 0.029 0.000 0.803 494 S HN 0.303 nan 8.310 nan 0.000 0.504 495 T N -4.221 110.351 114.554 0.031 0.000 3.010 495 T HA 0.551 4.913 4.350 0.021 0.000 0.252 495 T C 1.627 176.342 174.700 0.026 0.000 0.963 495 T CA 0.942 63.059 62.100 0.027 0.000 0.952 495 T CB 0.184 69.069 68.868 0.028 0.000 1.182 495 T HN 1.194 nan 8.240 nan 0.000 0.495 496 G N 1.809 110.628 108.800 0.031 0.000 2.232 496 G HA2 -0.182 3.790 3.960 0.021 0.000 0.226 496 G HA3 -0.182 3.790 3.960 0.021 0.000 0.226 496 G C 0.083 175.001 174.900 0.029 0.000 0.996 496 G CA -0.109 45.008 45.100 0.028 0.000 0.626 496 G HN 0.610 nan 8.290 nan 0.000 0.509 497 K N 1.939 122.358 120.400 0.031 0.000 2.518 497 K HA 0.345 4.678 4.320 0.021 0.000 0.276 497 K C 0.780 177.404 176.600 0.039 0.000 0.974 497 K CA 1.177 57.483 56.287 0.031 0.000 0.986 497 K CB 0.642 33.163 32.500 0.036 0.000 0.901 497 K HN 0.912 nan 8.250 nan 0.000 0.497 498 E N 0.730 120.947 120.200 0.028 0.000 2.456 498 E HA 0.483 4.846 4.350 0.021 0.000 0.276 498 E C -1.170 175.431 176.600 0.001 0.000 0.981 498 E CA -1.050 55.367 56.400 0.028 0.000 0.814 498 E CB 2.025 31.731 29.700 0.010 0.000 1.382 498 E HN 0.563 nan 8.360 nan 0.000 0.459 499 N N -0.457 118.221 118.700 -0.037 0.000 2.446 499 N HA 0.254 5.007 4.740 0.021 0.000 0.272 499 N C -2.004 173.192 175.510 -0.523 0.000 1.127 499 N CA -0.642 52.301 53.050 -0.177 0.000 0.896 499 N CB 1.951 40.427 38.487 -0.018 0.000 1.658 499 N HN 0.624 nan 8.380 nan 0.000 0.483 500 K N 1.826 121.816 120.400 -0.683 0.000 2.495 500 K HA 0.663 4.995 4.320 0.021 0.000 0.268 500 K C -1.626 174.515 176.600 -0.765 0.000 1.008 500 K CA -0.848 54.952 56.287 -0.813 0.000 0.882 500 K CB 2.332 34.614 32.500 -0.363 0.000 1.443 500 K HN 0.417 nan 8.250 nan 0.000 0.447 501 I N 0.989 121.227 120.570 -0.553 0.000 2.692 501 I HA 0.303 4.486 4.170 0.021 0.000 0.293 501 I C -1.604 174.410 176.117 -0.172 0.000 1.200 501 I CA -0.377 60.760 61.300 -0.271 0.000 1.036 501 I CB 2.680 40.630 38.000 -0.084 0.000 1.258 501 I HN 0.832 nan 8.210 nan 0.000 0.421 502 T N 7.769 122.248 114.554 -0.126 0.000 2.767 502 T HA 0.566 4.928 4.350 0.021 0.000 0.284 502 T C -0.181 174.468 174.700 -0.086 0.000 0.973 502 T CA -0.269 61.768 62.100 -0.105 0.000 0.996 502 T CB 0.993 69.810 68.868 -0.085 0.000 0.927 502 T HN 0.303 nan 8.240 nan 0.000 0.456 503 I N 2.588 123.102 120.570 -0.093 0.000 2.378 503 I HA 0.224 4.407 4.170 0.021 0.000 0.291 503 I C 0.451 176.531 176.117 -0.062 0.000 0.992 503 I CA -0.781 60.471 61.300 -0.080 0.000 1.154 503 I CB 1.635 39.575 38.000 -0.101 0.000 1.315 503 I HN 0.521 nan 8.210 nan 0.000 0.448 504 T N 5.040 119.565 114.554 -0.048 0.000 2.978 504 T HA 0.082 4.445 4.350 0.021 0.000 0.278 504 T C 0.960 175.642 174.700 -0.030 0.000 0.945 504 T CA -0.124 61.954 62.100 -0.036 0.000 1.070 504 T CB -0.496 68.354 68.868 -0.030 0.000 0.948 504 T HN 0.394 nan 8.240 nan 0.000 0.617 505 N N 2.532 121.215 118.700 -0.028 0.000 2.370 505 N HA 0.003 4.755 4.740 0.021 0.000 0.198 505 N C -0.012 175.490 175.510 -0.012 0.000 1.156 505 N CA 0.088 53.126 53.050 -0.019 0.000 0.839 505 N CB 0.278 38.756 38.487 -0.016 0.000 0.989 505 N HN 0.595 nan 8.380 nan 0.000 0.468 506 D N 1.759 122.151 120.400 -0.014 0.000 2.232 506 D HA 0.193 4.846 4.640 0.021 0.000 0.242 506 D C -0.463 175.832 176.300 -0.009 0.000 1.093 506 D CA 0.077 54.070 54.000 -0.010 0.000 0.845 506 D CB 0.765 41.558 40.800 -0.012 0.000 1.124 506 D HN 0.191 nan 8.370 nan 0.000 0.467 507 K N 0.761 121.157 120.400 -0.006 0.000 8.681 507 K HA -0.012 4.321 4.320 0.021 0.000 1.082 507 K C -0.492 176.108 176.600 -0.002 0.000 1.283 507 K CA -0.364 55.921 56.287 -0.004 0.000 0.887 507 K CB -1.352 31.145 32.500 -0.005 0.000 2.061 507 K HN 0.330 nan 8.250 nan 0.000 0.389 508 G N 3.629 112.429 108.800 -0.000 0.000 2.764 508 G HA2 -0.022 3.951 3.960 0.021 0.000 0.278 508 G HA3 -0.022 3.951 3.960 0.021 0.000 0.278 508 G C 0.893 175.795 174.900 0.003 0.000 0.686 508 G CA 0.138 45.239 45.100 0.002 0.000 2.105 508 G HN 0.640 nan 8.290 nan 0.000 0.562 509 R N 0.772 121.273 120.500 0.003 0.000 2.297 509 R HA 0.253 4.606 4.340 0.021 0.000 0.197 509 R C 0.130 176.434 176.300 0.007 0.000 0.943 509 R CA 0.071 56.173 56.100 0.004 0.000 1.038 509 R CB 0.216 30.516 30.300 0.001 0.000 0.957 509 R HN 0.371 nan 8.270 nan 0.000 0.484 510 L N 2.108 123.336 121.223 0.008 0.000 2.441 510 L HA 0.314 4.667 4.340 0.021 0.000 0.270 510 L C -0.407 176.469 176.870 0.011 0.000 0.973 510 L CA -0.895 53.952 54.840 0.011 0.000 0.842 510 L CB 2.201 44.268 42.059 0.014 0.000 1.239 510 L HN 0.168 nan 8.230 nan 0.000 0.406 511 S N 1.609 117.316 115.700 0.012 0.000 2.669 511 S HA 0.277 4.760 4.470 0.021 0.000 0.270 511 S C 1.016 175.624 174.600 0.014 0.000 1.225 511 S CA -0.593 57.614 58.200 0.011 0.000 0.991 511 S CB 1.831 65.038 63.200 0.012 0.000 0.987 511 S HN 0.729 nan 8.310 nan 0.000 0.552 512 K N 0.836 121.244 120.400 0.013 0.000 2.089 512 K HA -0.232 4.101 4.320 0.021 0.000 0.210 512 K C 1.855 178.469 176.600 0.023 0.000 1.048 512 K CA 2.130 58.427 56.287 0.016 0.000 0.926 512 K CB -0.353 32.157 32.500 0.016 0.000 0.714 512 K HN 0.792 nan 8.250 nan 0.000 0.448 513 E N 0.528 120.742 120.200 0.022 0.000 2.038 513 E HA -0.215 4.147 4.350 0.021 0.000 0.195 513 E C 1.723 178.340 176.600 0.027 0.000 1.000 513 E CA 1.958 58.373 56.400 0.025 0.000 0.803 513 E CB -0.222 29.490 29.700 0.021 0.000 0.750 513 E HN 0.494 nan 8.360 nan 0.000 0.448 514 D N 0.910 121.325 120.400 0.024 0.000 2.104 514 D HA -0.186 4.466 4.640 0.021 0.000 0.194 514 D C 1.931 178.249 176.300 0.030 0.000 0.994 514 D CA 1.088 55.104 54.000 0.026 0.000 0.830 514 D CB -0.141 40.673 40.800 0.023 0.000 0.959 514 D HN 0.107 nan 8.370 nan 0.000 0.452 515 I N 1.345 121.932 120.570 0.028 0.000 2.069 515 I HA -0.245 3.938 4.170 0.021 0.000 0.237 515 I C 2.194 178.334 176.117 0.038 0.000 1.053 515 I CA 1.450 62.767 61.300 0.030 0.000 1.311 515 I CB -1.460 36.554 38.000 0.022 0.000 1.030 515 I HN 0.155 nan 8.210 nan 0.000 0.398 516 E N 0.377 120.602 120.200 0.042 0.000 2.048 516 E HA -0.274 4.088 4.350 0.021 0.000 0.202 516 E C 2.368 179.000 176.600 0.052 0.000 1.021 516 E CA 1.257 57.689 56.400 0.055 0.000 0.825 516 E CB -0.323 29.413 29.700 0.060 0.000 0.756 516 E HN 0.268 nan 8.360 nan 0.000 0.454 517 R N 0.876 121.404 120.500 0.045 0.000 2.133 517 R HA -0.176 4.177 4.340 0.021 0.000 0.247 517 R C 2.066 178.399 176.300 0.055 0.000 1.151 517 R CA 1.709 57.837 56.100 0.046 0.000 0.971 517 R CB -0.333 29.991 30.300 0.040 0.000 0.866 517 R HN 0.301 nan 8.270 nan 0.000 0.447 518 M N -0.080 119.551 119.600 0.051 0.000 2.236 518 M HA -0.114 4.379 4.480 0.021 0.000 0.266 518 M C 2.281 178.618 176.300 0.062 0.000 1.070 518 M CA 1.332 56.665 55.300 0.055 0.000 1.137 518 M CB -0.111 32.516 32.600 0.045 0.000 1.378 518 M HN 0.061 nan 8.290 nan 0.000 0.426 519 V N -1.381 118.567 119.914 0.057 0.000 2.427 519 V HA -0.212 3.921 4.120 0.021 0.000 0.248 519 V C 2.115 178.250 176.094 0.069 0.000 1.051 519 V CA 1.309 63.645 62.300 0.060 0.000 1.048 519 V CB -1.117 30.741 31.823 0.058 0.000 0.666 519 V HN 0.411 nan 8.190 nan 0.000 0.456 520 Q N 0.820 120.661 119.800 0.067 0.000 2.096 520 Q HA -0.222 4.131 4.340 0.021 0.000 0.204 520 Q C 2.260 178.308 176.000 0.079 0.000 0.982 520 Q CA 2.336 58.176 55.803 0.062 0.000 0.850 520 Q CB -0.426 28.342 28.738 0.050 0.000 0.901 520 Q HN 0.818 nan 8.270 nan 0.000 0.422 521 E N 0.656 120.925 120.200 0.116 0.000 2.077 521 E HA -0.127 4.236 4.350 0.021 0.000 0.193 521 E C 2.000 178.762 176.600 0.270 0.000 0.989 521 E CA 0.899 57.430 56.400 0.218 0.000 0.800 521 E CB -0.124 29.707 29.700 0.219 0.000 0.746 521 E HN 0.356 nan 8.360 nan 0.000 0.452 522 A N 1.975 124.891 122.820 0.161 0.000 1.917 522 A HA -0.284 4.049 4.320 0.021 0.000 0.219 522 A C 2.029 179.688 177.584 0.125 0.000 1.182 522 A CA 2.065 54.182 52.037 0.132 0.000 0.633 522 A CB -0.660 18.386 19.000 0.077 0.000 0.819 522 A HN 0.450 nan 8.150 nan 0.000 0.448 523 E N -0.368 119.886 120.200 0.091 0.000 2.299 523 E HA -0.133 4.230 4.350 0.021 0.000 0.193 523 E C 1.744 178.362 176.600 0.029 0.000 0.998 523 E CA 1.162 57.598 56.400 0.059 0.000 0.851 523 E CB -0.217 29.512 29.700 0.048 0.000 0.795 523 E HN 0.515 nan 8.360 nan 0.000 0.492 524 K N 0.541 120.946 120.400 0.008 0.000 2.288 524 K HA -0.099 4.234 4.320 0.021 0.000 0.201 524 K C 0.412 176.825 176.600 -0.311 0.000 1.048 524 K CA 0.991 57.189 56.287 -0.149 0.000 0.956 524 K CB -0.098 32.284 32.500 -0.197 0.000 0.746 524 K HN 0.245 nan 8.250 nan 0.000 0.461 525 Y N 0.316 120.624 120.300 0.013 0.000 2.584 525 Y HA 0.315 4.878 4.550 0.021 0.000 0.254 525 Y C -0.328 175.575 175.900 0.005 0.000 1.177 525 Y CA -0.635 57.469 58.100 0.007 0.000 1.216 525 Y CB 0.532 38.993 38.460 0.002 0.000 1.172 525 Y HN -0.154 nan 8.280 nan 0.000 0.529 526 K N 1.660 122.120 120.400 0.100 0.000 2.166 526 K HA 0.411 4.744 4.320 0.021 0.000 0.273 526 K C 0.346 176.975 176.600 0.048 0.000 1.095 526 K CA 0.832 57.160 56.287 0.069 0.000 0.985 526 K CB -0.222 32.308 32.500 0.050 0.000 1.172 526 K HN 0.400 nan 8.250 nan 0.000 0.401 527 A N 3.439 126.291 122.820 0.055 0.000 3.538 527 A HA -0.096 4.237 4.320 0.021 0.000 0.158 527 A C 1.126 178.738 177.584 0.046 0.000 1.305 527 A CA -0.172 51.888 52.037 0.038 0.000 1.242 527 A CB -0.481 18.536 19.000 0.028 0.000 0.928 527 A HN 0.604 nan 8.150 nan 0.000 0.434 528 E N 0.663 120.907 120.200 0.074 0.000 2.130 528 E HA -0.226 4.137 4.350 0.021 0.000 0.196 528 E C 1.043 177.670 176.600 0.045 0.000 0.998 528 E CA 1.591 58.034 56.400 0.071 0.000 0.806 528 E CB -0.171 29.605 29.700 0.127 0.000 0.738 528 E HN 0.624 nan 8.360 nan 0.000 0.459 529 D N 0.619 121.054 120.400 0.057 0.000 2.084 529 D HA -0.109 4.544 4.640 0.021 0.000 0.199 529 D C 1.790 178.098 176.300 0.013 0.000 0.981 529 D CA 0.770 54.785 54.000 0.026 0.000 0.841 529 D CB -0.235 40.590 40.800 0.041 0.000 0.997 529 D HN -0.007 nan 8.370 nan 0.000 0.454 530 E N 0.427 120.640 120.200 0.022 0.000 2.396 530 E HA -0.174 4.189 4.350 0.021 0.000 0.200 530 E C 1.705 178.310 176.600 0.008 0.000 1.023 530 E CA 0.603 57.010 56.400 0.013 0.000 0.857 530 E CB 0.045 29.755 29.700 0.017 0.000 0.775 530 E HN 0.344 nan 8.360 nan 0.000 0.525 531 K N 0.244 120.650 120.400 0.010 0.000 2.287 531 K HA -0.049 4.283 4.320 0.021 0.000 0.199 531 K C 1.969 178.568 176.600 -0.002 0.000 1.061 531 K CA 0.259 56.550 56.287 0.006 0.000 0.976 531 K CB 0.199 32.706 32.500 0.011 0.000 0.898 531 K HN -0.159 nan 8.250 nan 0.000 0.492 532 Q N 1.058 120.853 119.800 -0.007 0.000 2.437 532 Q HA -0.039 4.314 4.340 0.021 0.000 0.210 532 Q C 0.763 176.743 176.000 -0.032 0.000 0.972 532 Q CA 0.970 56.758 55.803 -0.024 0.000 0.903 532 Q CB 0.042 28.757 28.738 -0.039 0.000 0.967 532 Q HN 0.013 nan 8.270 nan 0.000 0.486 533 R N 0.938 121.425 120.500 -0.022 0.000 3.441 533 R HA 0.002 4.355 4.340 0.021 0.000 0.225 533 R C -0.556 175.735 176.300 -0.016 0.000 1.756 533 R CA 0.948 57.035 56.100 -0.022 0.000 1.504 533 R CB -0.390 29.903 30.300 -0.012 0.000 1.183 533 R HN 0.445 nan 8.270 nan 0.000 0.567 534 D N -3.811 116.579 120.400 -0.016 0.000 2.489 534 D HA -0.043 4.610 4.640 0.021 0.000 0.343 534 D C 0.994 177.290 176.300 -0.006 0.000 1.295 534 D CA -0.273 53.722 54.000 -0.008 0.000 0.908 534 D CB -0.351 40.448 40.800 -0.002 0.000 1.382 534 D HN -0.111 nan 8.370 nan 0.000 0.468 535 K N 1.332 121.722 120.400 -0.017 0.000 1.980 535 K HA -0.055 4.278 4.320 0.021 0.000 0.223 535 K C 1.025 177.626 176.600 0.002 0.000 1.052 535 K CA 2.153 58.432 56.287 -0.013 0.000 0.974 535 K CB -0.492 31.984 32.500 -0.039 0.000 0.734 535 K HN 0.129 nan 8.250 nan 0.000 0.447 536 V N -1.993 117.917 119.914 -0.007 0.000 5.342 536 V HA 0.441 4.574 4.120 0.021 0.000 0.274 536 V C 0.150 176.260 176.094 0.028 0.000 1.432 536 V CA -0.300 62.014 62.300 0.024 0.000 0.695 536 V CB 1.033 32.865 31.823 0.016 0.000 1.334 536 V HN 0.352 nan 8.190 nan 0.000 0.400 537 S N -1.394 114.333 115.700 0.046 0.000 2.578 537 S HA 0.532 5.014 4.470 0.021 0.000 0.285 537 S C -0.774 173.855 174.600 0.048 0.000 1.126 537 S CA 0.545 58.766 58.200 0.035 0.000 0.878 537 S CB 1.105 64.324 63.200 0.033 0.000 1.091 537 S HN 1.906 nan 8.310 nan 0.000 0.450 538 S N 2.433 118.148 115.700 0.025 0.000 4.014 538 S HA -0.094 4.389 4.470 0.021 0.000 0.640 538 S C -1.593 173.027 174.600 0.033 0.000 1.561 538 S CA 0.429 58.641 58.200 0.020 0.000 1.726 538 S CB -0.846 62.377 63.200 0.039 0.000 0.326 538 S HN 0.884 nan 8.310 nan 0.000 1.792 539 K N 2.478 122.891 120.400 0.023 0.000 2.562 539 K HA 0.366 4.699 4.320 0.021 0.000 0.206 539 K C -1.154 175.602 176.600 0.259 0.000 1.033 539 K CA -0.523 55.818 56.287 0.090 0.000 1.029 539 K CB 0.424 32.774 32.500 -0.249 0.000 1.393 539 K HN 0.570 nan 8.250 nan 0.000 0.539 540 N N -0.669 118.191 118.700 0.267 0.000 2.269 540 N HA 0.294 5.047 4.740 0.021 0.000 0.304 540 N C -0.972 174.648 175.510 0.182 0.000 1.072 540 N CA -0.834 52.374 53.050 0.263 0.000 0.802 540 N CB 1.719 40.365 38.487 0.265 0.000 1.348 540 N HN -0.090 nan 8.380 nan 0.000 0.484 541 S N 0.992 116.768 115.700 0.126 0.000 2.480 541 S HA 0.349 4.832 4.470 0.021 0.000 0.286 541 S C 0.319 174.922 174.600 0.004 0.000 1.180 541 S CA -0.847 57.346 58.200 -0.012 0.000 1.075 541 S CB 0.185 63.333 63.200 -0.087 0.000 0.996 541 S HN 0.376 nan 8.310 nan 0.000 0.487 542 L N 2.783 123.938 121.223 -0.113 0.000 2.543 542 L HA 0.015 4.368 4.340 0.021 0.000 0.285 542 L C 1.132 177.999 176.870 -0.005 0.000 1.236 542 L CA -0.104 54.636 54.840 -0.167 0.000 0.871 542 L CB 0.119 41.831 42.059 -0.578 0.000 1.121 542 L HN 0.652 nan 8.230 nan 0.000 0.501 543 E N 1.115 121.441 120.200 0.209 0.000 2.442 543 E HA -0.143 4.220 4.350 0.021 0.000 0.210 543 E C 0.508 177.244 176.600 0.228 0.000 1.239 543 E CA 0.704 57.266 56.400 0.270 0.000 0.976 543 E CB -0.337 29.571 29.700 0.347 0.000 0.947 543 E HN 0.641 nan 8.360 nan 0.000 0.590 544 S N -1.950 113.826 115.700 0.127 0.000 3.619 544 S HA -0.185 4.298 4.470 0.021 0.000 0.287 544 S C -0.821 173.869 174.600 0.150 0.000 1.222 544 S CA 0.709 58.962 58.200 0.087 0.000 0.821 544 S CB -2.111 61.139 63.200 0.083 0.000 0.985 544 S HN 0.586 nan 8.310 nan 0.000 0.611 545 Y N -0.881 119.422 120.300 0.006 0.000 2.406 545 Y HA 0.871 5.434 4.550 0.021 0.000 0.340 545 Y C -0.338 175.579 175.900 0.027 0.000 0.975 545 Y CA -0.938 57.165 58.100 0.004 0.000 1.056 545 Y CB 0.827 39.281 38.460 -0.010 0.000 1.210 545 Y HN 0.223 nan 8.280 nan 0.000 0.448 546 A N 3.691 126.539 122.820 0.047 0.000 2.351 546 A HA 0.297 4.630 4.320 0.021 0.000 0.257 546 A C -0.100 177.544 177.584 0.100 0.000 1.087 546 A CA -0.576 51.478 52.037 0.029 0.000 0.798 546 A CB -0.052 18.997 19.000 0.082 0.000 1.033 546 A HN 1.006 nan 8.150 nan 0.000 0.488 547 F N 0.873 120.777 119.950 -0.077 0.000 2.738 547 F HA -0.042 4.498 4.527 0.021 0.000 0.301 547 F C 1.544 177.372 175.800 0.048 0.000 1.269 547 F CA 0.770 58.762 58.000 -0.013 0.000 1.441 547 F CB -0.311 38.641 39.000 -0.081 0.000 1.101 547 F HN 0.779 nan 8.300 nan 0.000 0.545 548 N N 1.082 119.837 118.700 0.092 0.000 2.389 548 N HA 0.069 4.821 4.740 0.021 0.000 0.237 548 N C 0.744 176.252 175.510 -0.004 0.000 1.148 548 N CA -0.408 52.670 53.050 0.047 0.000 0.854 548 N CB 0.159 38.686 38.487 0.067 0.000 1.115 548 N HN 0.378 nan 8.380 nan 0.000 0.492 549 M N -1.068 118.490 119.600 -0.070 0.000 2.066 549 M HA 0.390 4.882 4.480 0.021 0.000 0.203 549 M C -0.207 176.014 176.300 -0.131 0.000 1.145 549 M CA -0.391 54.849 55.300 -0.100 0.000 1.084 549 M CB 0.371 32.879 32.600 -0.154 0.000 1.177 549 M HN -0.301 nan 8.290 nan 0.000 0.588 550 K N 1.893 122.212 120.400 -0.134 0.000 2.383 550 K HA 0.405 4.738 4.320 0.021 0.000 0.286 550 K C -0.542 175.985 176.600 -0.121 0.000 1.051 550 K CA 0.152 56.376 56.287 -0.106 0.000 0.974 550 K CB 0.321 32.770 32.500 -0.086 0.000 0.968 550 K HN 0.741 nan 8.250 nan 0.000 0.475 551 A N 3.100 125.871 122.820 -0.083 0.000 2.351 551 A HA 0.344 4.677 4.320 0.021 0.000 0.257 551 A C 0.986 178.547 177.584 -0.038 0.000 1.087 551 A CA -0.121 51.881 52.037 -0.059 0.000 0.798 551 A CB 0.174 19.161 19.000 -0.022 0.000 1.033 551 A HN 0.812 nan 8.150 nan 0.000 0.488 552 T N -1.038 113.504 114.554 -0.020 0.000 2.909 552 T HA 0.594 4.957 4.350 0.021 0.000 0.251 552 T C 0.884 175.585 174.700 0.002 0.000 1.119 552 T CA 0.328 62.422 62.100 -0.010 0.000 1.009 552 T CB -0.763 68.103 68.868 -0.005 0.000 2.376 552 T HN 1.529 nan 8.240 nan 0.000 0.526 553 V N -1.120 118.799 119.914 0.007 0.000 3.556 553 V HA 0.570 4.703 4.120 0.021 0.000 0.292 553 V C 0.542 176.646 176.094 0.017 0.000 1.030 553 V CA -0.961 61.345 62.300 0.010 0.000 1.009 553 V CB 0.490 32.318 31.823 0.009 0.000 1.242 553 V HN 0.952 nan 8.190 nan 0.000 0.431 554 E N 0.000 120.209 120.200 0.015 0.000 2.725 554 E HA 0.000 4.363 4.350 0.021 0.000 0.291 554 E CA 0.000 56.411 56.400 0.018 0.000 0.976 554 E CB 0.000 29.709 29.700 0.016 0.000 0.812 554 E HN 0.000 nan 8.360 nan 0.000 0.440