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 3mv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.887 174.900 -0.021 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N -1.184 114.500 115.700 -0.027 0.000 3.770 2 S HA 0.368 4.838 4.470 0.001 0.000 0.238 2 S C -0.001 174.414 174.600 -0.308 0.000 1.143 2 S CA 0.069 58.194 58.200 -0.126 0.000 0.869 2 S CB 0.237 63.434 63.200 -0.004 0.000 1.057 2 S HN 0.335 nan 8.310 nan 0.000 0.507 3 H N 0.881 119.972 119.070 0.035 0.000 2.797 3 H HA 0.691 5.247 4.556 0.001 0.000 0.372 3 H C -0.893 174.474 175.328 0.065 0.000 1.168 3 H CA -0.068 56.011 56.048 0.050 0.000 1.163 3 H CB 1.935 31.724 29.762 0.044 0.000 1.778 3 H HN 0.484 nan 8.280 nan 0.000 0.551 4 S N 1.228 117.053 115.700 0.207 0.000 2.579 4 S HA 0.600 5.070 4.470 0.001 0.000 0.272 4 S C -0.851 173.852 174.600 0.171 0.000 1.141 4 S CA -0.999 57.298 58.200 0.162 0.000 0.843 4 S CB 2.792 66.061 63.200 0.114 0.000 1.122 4 S HN 0.627 nan 8.310 nan 0.000 0.468 5 M N 2.016 121.708 119.600 0.152 0.000 2.271 5 M HA 0.592 5.072 4.480 0.001 0.000 0.285 5 M C -1.802 174.515 176.300 0.029 0.000 1.059 5 M CA -0.332 55.047 55.300 0.133 0.000 0.940 5 M CB 1.652 34.362 32.600 0.182 0.000 1.636 5 M HN 0.827 nan 8.290 nan 0.000 0.460 6 R N 3.063 123.498 120.500 -0.109 0.000 2.795 6 R HA 0.542 4.882 4.340 0.001 0.000 0.275 6 R C -2.030 173.871 176.300 -0.665 0.000 0.981 6 R CA -0.632 55.227 56.100 -0.401 0.000 0.917 6 R CB 2.203 32.186 30.300 -0.528 0.000 1.202 6 R HN 0.686 nan 8.270 nan 0.000 0.469 7 Y N 0.512 120.318 120.300 -0.823 0.000 2.468 7 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 7 Y C -0.367 174.996 175.900 -0.895 0.000 1.021 7 Y CA -0.607 57.076 58.100 -0.694 0.000 1.079 7 Y CB 1.599 39.594 38.460 -0.775 0.000 1.226 7 Y HN 0.363 nan 8.280 nan 0.000 0.460 8 F N 2.571 122.522 119.950 0.003 0.000 2.507 8 F HA 0.497 5.024 4.527 0.000 0.000 0.325 8 F C -1.105 174.801 175.800 0.176 0.000 1.116 8 F CA -1.114 56.885 58.000 -0.002 0.000 0.930 8 F CB 1.134 40.136 39.000 0.002 0.000 1.146 8 F HN 0.251 nan 8.300 nan 0.000 0.447 9 Y N 0.810 121.172 120.300 0.103 0.000 2.393 9 Y HA 0.554 5.104 4.550 0.001 0.000 0.341 9 Y C 0.272 176.095 175.900 -0.129 0.000 0.988 9 Y CA -2.054 55.958 58.100 -0.147 0.000 1.078 9 Y CB 1.997 40.418 38.460 -0.065 0.000 1.203 9 Y HN 0.568 nan 8.280 nan 0.000 0.453 10 T N -0.305 114.138 114.554 -0.184 0.000 2.841 10 T HA 0.902 5.252 4.350 0.001 0.000 0.283 10 T C -0.801 173.791 174.700 -0.181 0.000 1.000 10 T CA -0.911 61.132 62.100 -0.095 0.000 0.977 10 T CB 1.668 70.494 68.868 -0.069 0.000 0.979 10 T HN 0.791 nan 8.240 nan 0.000 0.446 11 A N 4.629 127.493 122.820 0.074 0.000 2.363 11 A HA 0.712 5.032 4.320 0.001 0.000 0.296 11 A C -0.325 177.370 177.584 0.184 0.000 1.237 11 A CA -0.862 51.288 52.037 0.187 0.000 0.773 11 A CB 0.579 19.827 19.000 0.413 0.000 1.153 11 A HN 0.908 nan 8.150 nan 0.000 0.473 12 M N 2.778 122.456 119.600 0.129 0.000 2.167 12 M HA 0.319 4.799 4.480 0.001 0.000 0.333 12 M C 0.126 176.496 176.300 0.116 0.000 1.030 12 M CA -0.438 54.929 55.300 0.111 0.000 0.963 12 M CB 2.123 34.755 32.600 0.053 0.000 1.589 12 M HN 0.722 nan 8.290 nan 0.000 0.431 13 S N 3.706 119.490 115.700 0.139 0.000 2.452 13 S HA 0.495 4.965 4.470 0.001 0.000 0.284 13 S C -0.170 174.479 174.600 0.081 0.000 1.171 13 S CA -1.112 57.163 58.200 0.125 0.000 1.064 13 S CB 0.631 63.936 63.200 0.175 0.000 0.967 13 S HN 0.598 nan 8.310 nan 0.000 0.484 14 R N 2.316 122.850 120.500 0.056 0.000 2.370 14 R HA 0.232 4.573 4.340 0.001 0.000 0.309 14 R C -2.833 173.485 176.300 0.030 0.000 1.059 14 R CA -2.605 53.513 56.100 0.029 0.000 0.981 14 R CB -1.261 29.052 30.300 0.022 0.000 0.972 14 R HN 0.412 nan 8.270 nan 0.000 0.437 15 P HA -0.163 nan 4.420 nan 0.000 0.185 15 P C 0.922 178.239 177.300 0.028 0.000 0.860 15 P CA 1.591 64.696 63.100 0.008 0.000 1.176 15 P CB -0.562 31.128 31.700 -0.017 0.000 1.233 16 G N 3.308 112.140 108.800 0.053 0.000 2.230 16 G HA2 -0.363 3.597 3.960 0.001 0.000 0.270 16 G HA3 -0.363 3.597 3.960 0.001 0.000 0.270 16 G C 0.448 175.368 174.900 0.032 0.000 0.987 16 G CA 0.669 45.797 45.100 0.046 0.000 0.664 16 G HN 0.655 nan 8.290 nan 0.000 0.539 17 R N -0.357 120.160 120.500 0.027 0.000 3.785 17 R HA 0.594 4.934 4.340 0.001 0.000 0.255 17 R C 0.791 177.104 176.300 0.021 0.000 1.485 17 R CA 0.039 56.150 56.100 0.019 0.000 1.555 17 R CB 0.018 30.325 30.300 0.011 0.000 1.362 17 R HN 1.528 nan 8.270 nan 0.000 0.702 18 G N 0.727 109.542 108.800 0.025 0.000 2.462 18 G HA2 -0.161 3.799 3.960 0.001 0.000 0.685 18 G HA3 -0.161 3.799 3.960 0.001 0.000 0.685 18 G C -1.156 173.765 174.900 0.035 0.000 1.295 18 G CA -1.101 44.015 45.100 0.026 0.000 0.941 18 G HN 0.421 nan 8.290 nan 0.000 0.554 19 E N 0.973 121.194 120.200 0.035 0.000 2.404 19 E HA 0.364 4.714 4.350 0.001 0.000 0.261 19 E C -1.842 174.794 176.600 0.059 0.000 1.074 19 E CA -0.764 55.664 56.400 0.046 0.000 0.917 19 E CB 0.502 30.227 29.700 0.042 0.000 0.965 19 E HN 0.328 nan 8.360 nan 0.000 0.433 20 P HA 0.108 nan 4.420 nan 0.000 0.275 20 P C -1.066 176.299 177.300 0.109 0.000 1.266 20 P CA -0.239 62.922 63.100 0.103 0.000 0.793 20 P CB 0.529 32.312 31.700 0.137 0.000 1.074 21 R N 0.956 121.525 120.500 0.116 0.000 2.502 21 R HA 0.499 4.840 4.340 0.001 0.000 0.300 21 R C -1.854 174.530 176.300 0.140 0.000 0.984 21 R CA -0.587 55.576 56.100 0.105 0.000 0.882 21 R CB 0.380 30.706 30.300 0.045 0.000 1.180 21 R HN 0.337 nan 8.270 nan 0.000 0.444 22 F N 5.777 125.744 119.950 0.029 0.000 2.436 22 F HA 0.572 5.099 4.527 0.001 0.000 0.340 22 F C -0.984 174.838 175.800 0.036 0.000 1.113 22 F CA -0.621 57.382 58.000 0.006 0.000 1.022 22 F CB 0.941 39.934 39.000 -0.012 0.000 1.128 22 F HN 0.424 nan 8.300 nan 0.000 0.466 23 I N 4.504 124.683 120.570 -0.652 0.000 2.785 23 I HA 0.765 4.935 4.170 0.001 0.000 0.302 23 I C -0.963 174.782 176.117 -0.620 0.000 1.069 23 I CA -0.902 60.167 61.300 -0.385 0.000 1.045 23 I CB 2.164 40.034 38.000 -0.216 0.000 1.236 23 I HN 0.719 nan 8.210 nan 0.000 0.429 24 A N 4.597 127.242 122.820 -0.292 0.000 2.488 24 A HA 0.821 5.142 4.320 0.001 0.000 0.298 24 A C -1.303 176.233 177.584 -0.079 0.000 1.044 24 A CA -0.580 51.298 52.037 -0.265 0.000 0.693 24 A CB 1.722 20.234 19.000 -0.813 0.000 1.272 24 A HN 0.578 nan 8.150 nan 0.000 0.402 25 V N -0.335 119.660 119.914 0.135 0.000 2.735 25 V HA 0.963 5.083 4.120 0.001 0.000 0.310 25 V C 0.205 176.437 176.094 0.231 0.000 1.061 25 V CA -0.172 62.222 62.300 0.155 0.000 0.913 25 V CB 1.485 33.448 31.823 0.233 0.000 1.005 25 V HN 1.550 nan 8.190 nan 0.000 0.428 26 G N 2.392 111.101 108.800 -0.151 0.000 2.368 26 G HA2 0.642 4.602 3.960 0.001 0.000 0.320 26 G HA3 0.642 4.602 3.960 0.001 0.000 0.320 26 G C -1.650 172.966 174.900 -0.473 0.000 1.158 26 G CA -0.515 44.212 45.100 -0.622 0.000 0.912 26 G HN 0.684 nan 8.290 nan 0.000 0.456 27 Y N 1.002 121.284 120.300 -0.030 0.000 2.409 27 Y HA 0.490 5.041 4.550 0.001 0.000 0.343 27 Y C -0.154 175.975 175.900 0.381 0.000 0.973 27 Y CA -0.696 57.578 58.100 0.291 0.000 1.064 27 Y CB 2.982 41.645 38.460 0.338 0.000 1.207 27 Y HN 0.356 nan 8.280 nan 0.000 0.452 28 V N 4.493 124.707 119.914 0.501 0.000 2.376 28 V HA 0.261 4.382 4.120 0.001 0.000 0.287 28 V C -0.155 176.157 176.094 0.363 0.000 1.015 28 V CA -0.741 61.751 62.300 0.320 0.000 0.834 28 V CB 0.863 32.778 31.823 0.152 0.000 1.001 28 V HN 1.009 nan 8.190 nan 0.000 0.428 29 D N 3.163 123.746 120.400 0.304 0.000 4.471 29 D HA -0.241 4.400 4.640 0.001 0.000 0.191 29 D C 0.763 177.263 176.300 0.334 0.000 0.625 29 D CA 2.281 56.438 54.000 0.261 0.000 1.190 29 D CB -0.361 40.603 40.800 0.273 0.000 0.677 29 D HN 0.699 nan 8.370 nan 0.000 0.467 30 D N -0.524 120.137 120.400 0.434 0.000 2.486 30 D HA 0.101 4.742 4.640 0.001 0.000 0.243 30 D C -0.166 176.496 176.300 0.603 0.000 1.146 30 D CA 0.324 54.650 54.000 0.542 0.000 0.821 30 D CB 0.639 41.700 40.800 0.435 0.000 1.201 30 D HN 0.150 nan 8.370 nan 0.000 0.525 31 T N 1.459 116.308 114.554 0.491 0.000 2.901 31 T HA 0.111 4.461 4.350 0.001 0.000 0.301 31 T C 0.230 174.970 174.700 0.067 0.000 1.012 31 T CA 0.141 62.422 62.100 0.303 0.000 1.135 31 T CB 1.637 70.728 68.868 0.372 0.000 0.936 31 T HN -0.040 nan 8.240 nan 0.000 0.539 32 Q N 2.281 121.959 119.800 -0.204 0.000 2.307 32 Q HA 0.433 4.773 4.340 0.001 0.000 0.262 32 Q C -0.267 175.606 176.000 -0.211 0.000 0.961 32 Q CA -0.724 54.751 55.803 -0.548 0.000 0.882 32 Q CB 0.506 28.818 28.738 -0.711 0.000 1.264 32 Q HN 0.834 nan 8.270 nan 0.000 0.446 33 F N 2.635 122.410 119.950 -0.291 0.000 2.740 33 F HA 0.371 4.898 4.527 0.000 0.000 0.304 33 F C -0.377 175.385 175.800 -0.064 0.000 1.098 33 F CA -0.420 57.408 58.000 -0.287 0.000 1.258 33 F CB 0.625 39.412 39.000 -0.356 0.000 1.061 33 F HN 0.191 nan 8.300 nan 0.000 0.598 34 V N -0.324 119.278 119.914 -0.520 0.000 3.049 34 V HA 0.702 4.822 4.120 0.001 0.000 0.309 34 V C -0.956 175.081 176.094 -0.094 0.000 1.148 34 V CA -1.157 61.077 62.300 -0.109 0.000 0.990 34 V CB 1.844 33.691 31.823 0.041 0.000 1.039 34 V HN 0.455 nan 8.190 nan 0.000 0.430 35 R N 2.296 122.826 120.500 0.050 0.000 2.771 35 R HA 0.782 5.122 4.340 0.001 0.000 0.274 35 R C -2.438 173.940 176.300 0.129 0.000 0.987 35 R CA -0.671 55.447 56.100 0.030 0.000 0.908 35 R CB 2.510 32.798 30.300 -0.020 0.000 1.213 35 R HN 0.928 nan 8.270 nan 0.000 0.468 36 F N 3.087 122.971 119.950 -0.110 0.000 2.617 36 F HA 0.342 4.869 4.527 0.000 0.000 0.325 36 F C -1.596 174.159 175.800 -0.075 0.000 1.179 36 F CA -0.677 57.285 58.000 -0.065 0.000 0.965 36 F CB 1.808 40.742 39.000 -0.109 0.000 1.232 36 F HN 0.511 nan 8.300 nan 0.000 0.461 37 D N 3.716 123.739 120.400 -0.629 0.000 2.441 37 D HA 0.145 4.785 4.640 0.001 0.000 0.231 37 D C 1.016 176.951 176.300 -0.609 0.000 1.073 37 D CA 0.260 53.984 54.000 -0.459 0.000 0.850 37 D CB 1.951 42.600 40.800 -0.252 0.000 1.062 37 D HN 0.595 nan 8.370 nan 0.000 0.524 38 S N 3.390 118.875 115.700 -0.358 0.000 2.389 38 S HA -0.267 4.203 4.470 0.001 0.000 0.231 38 S C 0.745 175.273 174.600 -0.120 0.000 1.052 38 S CA 1.087 59.216 58.200 -0.118 0.000 1.053 38 S CB -0.202 63.086 63.200 0.146 0.000 0.886 38 S HN 0.484 nan 8.310 nan 0.000 0.456 39 D N 1.938 122.274 120.400 -0.107 0.000 2.367 39 D HA 0.618 5.259 4.640 0.001 0.000 0.255 39 D C -0.245 175.997 176.300 -0.096 0.000 1.300 39 D CA 1.082 55.038 54.000 -0.074 0.000 0.959 39 D CB 0.271 41.037 40.800 -0.057 0.000 1.064 39 D HN 0.648 nan 8.370 nan 0.000 0.509 40 A N 1.713 124.485 122.820 -0.080 0.000 2.479 40 A HA 0.556 4.876 4.320 0.001 0.000 0.297 40 A C -0.048 177.505 177.584 -0.052 0.000 0.967 40 A CA -0.085 51.908 52.037 -0.074 0.000 0.606 40 A CB -0.097 18.842 19.000 -0.103 0.000 1.382 40 A HN 0.281 nan 8.150 nan 0.000 0.457 41 A N -0.104 122.693 122.820 -0.039 0.000 2.238 41 A HA 0.507 4.827 4.320 0.001 0.000 0.210 41 A C 0.843 178.417 177.584 -0.017 0.000 1.179 41 A CA 1.482 53.505 52.037 -0.022 0.000 0.827 41 A CB -0.383 18.606 19.000 -0.018 0.000 0.856 41 A HN 1.999 nan 8.150 nan 0.000 0.488 42 S N 0.027 115.710 115.700 -0.028 0.000 2.512 42 S HA 0.406 4.877 4.470 0.001 0.000 0.161 42 S C -3.079 171.504 174.600 -0.029 0.000 1.383 42 S CA -1.266 56.925 58.200 -0.016 0.000 1.248 42 S CB -0.057 63.135 63.200 -0.014 0.000 1.488 42 S HN 0.107 nan 8.310 nan 0.000 0.382 43 P HA 0.351 nan 4.420 nan 0.000 0.267 43 P C -0.243 177.052 177.300 -0.008 0.000 1.200 43 P CA 0.012 63.028 63.100 -0.140 0.000 0.772 43 P CB 0.360 31.936 31.700 -0.207 0.000 0.855 44 R N -0.665 119.815 120.500 -0.033 0.000 2.604 44 R HA 0.433 4.773 4.340 0.001 0.000 0.261 44 R C -1.301 175.138 176.300 0.231 0.000 1.080 44 R CA -0.831 55.367 56.100 0.162 0.000 0.917 44 R CB -0.060 30.282 30.300 0.071 0.000 1.252 44 R HN 0.247 nan 8.270 nan 0.000 0.456 45 T N 1.881 116.706 114.554 0.452 0.000 2.916 45 T HA 0.159 4.510 4.350 0.001 0.000 0.303 45 T C -0.267 174.613 174.700 0.300 0.000 1.025 45 T CA -0.255 62.156 62.100 0.519 0.000 1.142 45 T CB 0.655 69.936 68.868 0.689 0.000 0.947 45 T HN 0.464 nan 8.240 nan 0.000 0.544 46 E N 2.751 123.084 120.200 0.221 0.000 2.266 46 E HA 0.351 4.701 4.350 0.001 0.000 0.268 46 E C -2.753 173.913 176.600 0.109 0.000 0.879 46 E CA -2.547 53.846 56.400 -0.013 0.000 0.762 46 E CB 1.707 31.375 29.700 -0.053 0.000 1.199 46 E HN 0.315 nan 8.360 nan 0.000 0.422 47 P HA 0.080 nan 4.420 nan 0.000 0.269 47 P C 0.188 177.498 177.300 0.017 0.000 1.215 47 P CA -0.160 63.036 63.100 0.160 0.000 0.780 47 P CB 0.772 32.496 31.700 0.040 0.000 0.898 48 R N 0.408 120.888 120.500 -0.033 0.000 2.635 48 R HA 0.364 4.704 4.340 0.001 0.000 0.241 48 R C 0.041 176.223 176.300 -0.196 0.000 0.941 48 R CA 0.107 56.139 56.100 -0.113 0.000 1.014 48 R CB 0.280 30.501 30.300 -0.132 0.000 1.517 48 R HN 0.494 nan 8.270 nan 0.000 0.594 49 A N 1.635 124.253 122.820 -0.336 0.000 2.350 49 A HA 0.610 4.930 4.320 0.001 0.000 0.324 49 A C -2.054 175.181 177.584 -0.582 0.000 1.118 49 A CA -1.432 50.246 52.037 -0.598 0.000 0.783 49 A CB 1.515 19.832 19.000 -1.138 0.000 1.236 49 A HN -0.178 nan 8.150 nan 0.000 0.457 50 P HA -0.154 nan 4.420 nan 0.000 0.216 50 P C 1.139 178.422 177.300 -0.027 0.000 1.150 50 P CA 1.498 64.514 63.100 -0.140 0.000 0.837 50 P CB -0.043 31.630 31.700 -0.045 0.000 0.786 51 W N -2.004 119.360 121.300 0.107 0.000 3.204 51 W HA 0.235 4.895 4.660 0.000 0.000 0.249 51 W C 0.683 177.293 176.519 0.152 0.000 1.322 51 W CA -0.396 57.014 57.345 0.108 0.000 1.593 51 W CB -0.755 28.750 29.460 0.075 0.000 1.122 51 W HN -0.089 nan 8.180 nan 0.000 0.710 52 I N 1.304 122.058 120.570 0.307 0.000 3.941 52 I HA 0.027 4.197 4.170 0.001 0.000 0.321 52 I C 2.145 178.570 176.117 0.513 0.000 1.284 52 I CA 0.574 62.151 61.300 0.461 0.000 1.226 52 I CB -0.131 38.069 38.000 0.333 0.000 1.045 52 I HN -0.110 nan 8.210 nan 0.000 0.420 53 E N 0.302 120.725 120.200 0.372 0.000 2.150 53 E HA -0.266 4.084 4.350 0.001 0.000 0.193 53 E C 1.818 178.638 176.600 0.366 0.000 0.985 53 E CA 1.264 57.880 56.400 0.359 0.000 0.814 53 E CB -0.114 29.685 29.700 0.165 0.000 0.752 53 E HN 0.673 nan 8.360 nan 0.000 0.466 54 Q N 1.116 121.096 119.800 0.299 0.000 2.297 54 Q HA -0.089 4.252 4.340 0.001 0.000 0.208 54 Q C 0.446 176.609 176.000 0.272 0.000 0.981 54 Q CA 0.704 56.653 55.803 0.243 0.000 0.876 54 Q CB -0.211 28.643 28.738 0.193 0.000 0.921 54 Q HN 0.055 nan 8.270 nan 0.000 0.446 55 E N 1.674 122.069 120.200 0.326 0.000 2.437 55 E HA 0.087 4.437 4.350 0.001 0.000 0.263 55 E C 0.253 177.101 176.600 0.413 0.000 1.030 55 E CA 0.750 57.286 56.400 0.227 0.000 0.934 55 E CB 0.507 30.150 29.700 -0.094 0.000 0.943 55 E HN 0.369 nan 8.360 nan 0.000 0.444 56 G N 2.500 111.478 108.800 0.296 0.000 2.528 56 G HA2 0.245 4.205 3.960 0.001 0.000 0.289 56 G HA3 0.245 4.205 3.960 0.001 0.000 0.289 56 G C -1.693 173.490 174.900 0.470 0.000 1.192 56 G CA -1.056 44.251 45.100 0.343 0.000 0.921 56 G HN 0.272 nan 8.290 nan 0.000 0.512 57 P HA -0.108 nan 4.420 nan 0.000 0.215 57 P C 1.482 178.962 177.300 0.301 0.000 1.157 57 P CA 1.393 64.706 63.100 0.354 0.000 0.874 57 P CB 0.226 32.052 31.700 0.211 0.000 0.790 58 E N -1.962 118.373 120.200 0.224 0.000 2.153 58 E HA -0.225 4.125 4.350 0.001 0.000 0.194 58 E C 2.012 178.699 176.600 0.145 0.000 0.988 58 E CA 0.846 57.342 56.400 0.160 0.000 0.811 58 E CB -0.635 29.148 29.700 0.137 0.000 0.746 58 E HN 0.338 nan 8.360 nan 0.000 0.466 59 Y N -0.020 120.305 120.300 0.043 0.000 2.163 59 Y HA -0.220 4.331 4.550 0.000 0.000 0.288 59 Y C 1.526 177.332 175.900 -0.156 0.000 1.136 59 Y CA 1.511 59.545 58.100 -0.111 0.000 1.147 59 Y CB -0.422 37.912 38.460 -0.210 0.000 0.987 59 Y HN 0.026 nan 8.280 nan 0.000 0.509 60 W N 0.559 121.899 121.300 0.067 0.000 2.421 60 W HA -0.106 4.555 4.660 0.000 0.000 0.270 60 W C 2.034 178.502 176.519 -0.085 0.000 1.233 60 W CA 1.307 58.633 57.345 -0.032 0.000 1.226 60 W CB -0.309 29.220 29.460 0.115 0.000 1.121 60 W HN 0.180 nan 8.180 nan 0.000 0.579 61 D N -0.407 120.062 120.400 0.114 0.000 2.183 61 D HA -0.071 4.569 4.640 0.001 0.000 0.205 61 D C 2.108 178.360 176.300 -0.080 0.000 0.962 61 D CA 0.983 55.011 54.000 0.047 0.000 0.849 61 D CB 0.030 40.869 40.800 0.065 0.000 0.978 61 D HN -0.068 nan 8.370 nan 0.000 0.488 62 R N 0.114 120.522 120.500 -0.154 0.000 2.081 62 R HA -0.063 4.277 4.340 0.001 0.000 0.235 62 R C 2.102 178.161 176.300 -0.402 0.000 1.131 62 R CA 1.238 57.194 56.100 -0.240 0.000 0.960 62 R CB -0.272 29.896 30.300 -0.220 0.000 0.856 62 R HN 0.372 nan 8.270 nan 0.000 0.436 63 N N -0.380 118.011 118.700 -0.515 0.000 2.028 63 N HA -0.133 4.607 4.740 0.001 0.000 0.194 63 N C 1.656 176.830 175.510 -0.561 0.000 1.050 63 N CA 1.873 54.527 53.050 -0.660 0.000 0.848 63 N CB -0.327 37.886 38.487 -0.458 0.000 1.038 63 N HN 0.134 nan 8.380 nan 0.000 0.423 64 T N 1.814 116.285 114.554 -0.137 0.000 2.714 64 T HA -0.166 4.184 4.350 0.001 0.000 0.268 64 T C 1.838 176.455 174.700 -0.138 0.000 1.036 64 T CA 1.247 63.364 62.100 0.028 0.000 1.148 64 T CB -0.171 68.806 68.868 0.182 0.000 0.856 64 T HN 0.226 nan 8.240 nan 0.000 0.462 65 Q N 0.163 119.840 119.800 -0.205 0.000 2.123 65 Q HA 0.144 4.485 4.340 0.001 0.000 0.199 65 Q C 2.440 178.264 176.000 -0.294 0.000 0.966 65 Q CA 0.973 56.663 55.803 -0.190 0.000 0.845 65 Q CB -0.410 28.241 28.738 -0.146 0.000 0.907 65 Q HN 0.565 nan 8.270 nan 0.000 0.439 66 I N -0.294 119.996 120.570 -0.468 0.000 2.286 66 I HA -0.210 3.960 4.170 0.001 0.000 0.245 66 I C 1.591 177.373 176.117 -0.560 0.000 1.104 66 I CA 0.845 61.833 61.300 -0.520 0.000 1.397 66 I CB -0.241 37.357 38.000 -0.669 0.000 1.072 66 I HN 0.029 nan 8.210 nan 0.000 0.417 67 F N 1.021 120.586 119.950 -0.642 0.000 2.367 67 F HA -0.035 4.492 4.527 0.001 0.000 0.298 67 F C 2.356 177.583 175.800 -0.956 0.000 1.094 67 F CA 0.775 58.133 58.000 -1.071 0.000 1.409 67 F CB -0.822 37.117 39.000 -1.769 0.000 1.064 67 F HN -0.087 nan 8.300 nan 0.000 0.528 68 K N -0.379 119.780 120.400 -0.402 0.000 2.211 68 K HA -0.076 4.244 4.320 0.001 0.000 0.203 68 K C 1.806 178.312 176.600 -0.156 0.000 1.050 68 K CA 1.539 57.763 56.287 -0.104 0.000 0.945 68 K CB -0.163 32.334 32.500 -0.004 0.000 0.732 68 K HN 0.210 nan 8.250 nan 0.000 0.451 69 T N 0.673 115.089 114.554 -0.229 0.000 2.939 69 T HA -0.015 4.335 4.350 0.001 0.000 0.254 69 T C 1.418 175.988 174.700 -0.216 0.000 1.041 69 T CA 0.604 62.598 62.100 -0.177 0.000 1.142 69 T CB -0.146 68.627 68.868 -0.158 0.000 0.874 69 T HN 0.136 nan 8.240 nan 0.000 0.452 70 N N 1.347 119.825 118.700 -0.370 0.000 2.094 70 N HA -0.105 4.635 4.740 0.001 0.000 0.191 70 N C 2.003 177.128 175.510 -0.641 0.000 1.023 70 N CA 1.492 54.239 53.050 -0.505 0.000 0.857 70 N CB -0.933 36.950 38.487 -1.006 0.000 1.013 70 N HN 0.299 nan 8.380 nan 0.000 0.426 71 T N 1.534 115.626 114.554 -0.769 0.000 2.597 71 T HA -0.178 4.172 4.350 0.001 0.000 0.267 71 T C 1.784 176.444 174.700 -0.065 0.000 1.053 71 T CA 1.268 63.176 62.100 -0.318 0.000 1.165 71 T CB -0.249 68.594 68.868 -0.042 0.000 0.863 71 T HN 0.269 nan 8.240 nan 0.000 0.427 72 Q N 0.327 120.090 119.800 -0.060 0.000 2.061 72 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 72 Q C 2.869 178.878 176.000 0.015 0.000 0.984 72 Q CA 2.138 57.935 55.803 -0.010 0.000 0.846 72 Q CB -0.982 27.739 28.738 -0.027 0.000 0.902 72 Q HN 0.795 nan 8.270 nan 0.000 0.421 73 T N -2.194 112.372 114.554 0.021 0.000 2.732 73 T HA -0.145 4.205 4.350 0.001 0.000 0.261 73 T C 1.818 176.550 174.700 0.055 0.000 1.040 73 T CA 0.999 63.113 62.100 0.023 0.000 1.145 73 T CB -0.671 68.195 68.868 -0.004 0.000 0.866 73 T HN 0.131 nan 8.240 nan 0.000 0.427 74 Y N 2.382 122.670 120.300 -0.021 0.000 2.384 74 Y HA 0.036 4.587 4.550 0.000 0.000 0.289 74 Y C 2.819 178.757 175.900 0.064 0.000 1.152 74 Y CA 0.810 58.952 58.100 0.069 0.000 1.258 74 Y CB -0.491 38.079 38.460 0.183 0.000 0.979 74 Y HN 0.250 nan 8.280 nan 0.000 0.549 75 R N -0.163 120.440 120.500 0.172 0.000 2.081 75 R HA -0.197 4.144 4.340 0.001 0.000 0.235 75 R C 2.139 178.458 176.300 0.031 0.000 1.131 75 R CA 1.643 57.803 56.100 0.099 0.000 0.960 75 R CB -0.349 29.996 30.300 0.075 0.000 0.856 75 R HN 0.443 nan 8.270 nan 0.000 0.436 76 E N 0.456 120.657 120.200 0.002 0.000 2.152 76 E HA -0.088 4.262 4.350 0.001 0.000 0.192 76 E C 1.622 178.169 176.600 -0.089 0.000 0.983 76 E CA 0.827 57.201 56.400 -0.044 0.000 0.818 76 E CB 0.210 29.885 29.700 -0.042 0.000 0.758 76 E HN 0.140 nan 8.360 nan 0.000 0.467 77 S N 0.747 116.392 115.700 -0.091 0.000 2.355 77 S HA -0.104 4.367 4.470 0.001 0.000 0.222 77 S C 1.911 176.403 174.600 -0.180 0.000 1.031 77 S CA 0.822 58.934 58.200 -0.147 0.000 0.993 77 S CB -0.192 62.892 63.200 -0.193 0.000 0.859 77 S HN 0.267 nan 8.310 nan 0.000 0.453 78 L N 0.863 122.039 121.223 -0.078 0.000 2.127 78 L HA -0.084 4.256 4.340 0.001 0.000 0.211 78 L C 2.612 179.398 176.870 -0.140 0.000 1.089 78 L CA 1.159 55.958 54.840 -0.068 0.000 0.757 78 L CB -0.292 41.815 42.059 0.079 0.000 0.899 78 L HN 0.209 nan 8.230 nan 0.000 0.434 79 R N -0.254 120.167 120.500 -0.131 0.000 2.148 79 R HA -0.082 4.258 4.340 0.001 0.000 0.223 79 R C 1.893 178.020 176.300 -0.288 0.000 1.088 79 R CA 0.936 56.941 56.100 -0.158 0.000 0.985 79 R CB 0.082 30.320 30.300 -0.104 0.000 0.880 79 R HN 0.414 nan 8.270 nan 0.000 0.451 80 N N -0.056 118.412 118.700 -0.386 0.000 2.333 80 N HA -0.088 4.653 4.740 0.001 0.000 0.178 80 N C 1.347 176.130 175.510 -1.212 0.000 1.018 80 N CA 0.620 53.260 53.050 -0.683 0.000 0.882 80 N CB 0.038 38.207 38.487 -0.530 0.000 0.984 80 N HN 0.105 nan 8.380 nan 0.000 0.434 81 L N 1.914 122.642 121.223 -0.825 0.000 2.044 81 L HA -0.031 4.310 4.340 0.001 0.000 0.205 81 L C 2.524 179.058 176.870 -0.560 0.000 1.075 81 L CA 1.357 55.708 54.840 -0.816 0.000 0.747 81 L CB -1.074 40.329 42.059 -1.094 0.000 0.903 81 L HN 0.257 nan 8.230 nan 0.000 0.435 82 R N -0.491 119.786 120.500 -0.371 0.000 2.127 82 R HA -0.105 4.236 4.340 0.001 0.000 0.238 82 R C 2.064 178.250 176.300 -0.190 0.000 1.134 82 R CA 1.567 57.554 56.100 -0.190 0.000 0.975 82 R CB -1.107 29.054 30.300 -0.231 0.000 0.865 82 R HN 0.299 nan 8.270 nan 0.000 0.447 83 G N 0.167 108.770 108.800 -0.328 0.000 2.422 83 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 83 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 83 G C 0.696 175.477 174.900 -0.199 0.000 1.140 83 G CA 0.543 45.485 45.100 -0.264 0.000 0.775 83 G HN 0.327 nan 8.290 nan 0.000 0.545 84 Y N -0.157 119.974 120.300 -0.282 0.000 2.163 84 Y HA 0.027 4.577 4.550 0.001 0.000 0.288 84 Y C 2.086 177.788 175.900 -0.330 0.000 1.136 84 Y CA 0.155 58.018 58.100 -0.395 0.000 1.147 84 Y CB -0.799 37.255 38.460 -0.677 0.000 0.987 84 Y HN 0.242 nan 8.280 nan 0.000 0.509 85 Y N 0.229 120.622 120.300 0.154 0.000 2.462 85 Y HA 0.107 4.658 4.550 0.001 0.000 0.293 85 Y C 0.352 176.292 175.900 0.066 0.000 1.195 85 Y CA -0.670 57.503 58.100 0.121 0.000 1.276 85 Y CB -1.343 37.213 38.460 0.161 0.000 1.082 85 Y HN 0.123 nan 8.280 nan 0.000 0.514 86 N N 0.439 119.212 118.700 0.123 0.000 2.710 86 N HA -0.246 4.494 4.740 0.001 0.000 0.249 86 N C -0.723 174.837 175.510 0.083 0.000 1.059 86 N CA 0.827 53.923 53.050 0.077 0.000 0.720 86 N CB -1.310 37.223 38.487 0.078 0.000 0.983 86 N HN 0.512 nan 8.380 nan 0.000 0.544 87 Q N -0.101 119.748 119.800 0.080 0.000 2.293 87 Q HA 0.408 4.748 4.340 0.001 0.000 0.251 87 Q C 0.614 176.651 176.000 0.061 0.000 0.930 87 Q CA -0.309 55.543 55.803 0.083 0.000 0.893 87 Q CB 0.875 29.616 28.738 0.004 0.000 1.215 87 Q HN 0.445 nan 8.270 nan 0.000 0.425 88 S N 0.498 116.259 115.700 0.102 0.000 2.608 88 S HA 0.000 4.471 4.470 0.001 0.000 0.261 88 S C 0.888 175.551 174.600 0.105 0.000 1.314 88 S CA -0.641 57.608 58.200 0.082 0.000 0.992 88 S CB 1.027 64.271 63.200 0.074 0.000 0.935 88 S HN 0.813 nan 8.310 nan 0.000 0.564 89 E N 0.435 120.678 120.200 0.072 0.000 2.153 89 E HA -0.086 4.264 4.350 0.001 0.000 0.194 89 E C 0.581 177.243 176.600 0.104 0.000 0.988 89 E CA 1.040 57.487 56.400 0.077 0.000 0.811 89 E CB -0.145 29.582 29.700 0.046 0.000 0.746 89 E HN 0.778 nan 8.360 nan 0.000 0.466 90 A N -0.170 122.702 122.820 0.087 0.000 2.786 90 A HA 0.529 4.849 4.320 0.001 0.000 0.346 90 A C 0.229 177.843 177.584 0.049 0.000 1.265 90 A CA 0.176 52.250 52.037 0.062 0.000 0.858 90 A CB 0.447 19.468 19.000 0.035 0.000 1.118 90 A HN 0.161 nan 8.150 nan 0.000 0.482 91 G N 0.117 108.942 108.800 0.040 0.000 2.321 91 G HA2 0.012 3.973 3.960 0.001 0.000 0.177 91 G HA3 0.012 3.973 3.960 0.001 0.000 0.177 91 G C -0.030 174.865 174.900 -0.009 0.000 1.072 91 G CA 0.054 45.234 45.100 0.133 0.000 0.768 91 G HN 1.171 nan 8.290 nan 0.000 0.481 92 S N 1.008 116.508 115.700 -0.333 0.000 2.434 92 S HA 0.677 5.147 4.470 0.001 0.000 0.318 92 S C 0.015 174.278 174.600 -0.561 0.000 1.062 92 S CA -0.529 57.492 58.200 -0.299 0.000 1.116 92 S CB 0.083 63.159 63.200 -0.206 0.000 0.977 92 S HN 0.426 nan 8.310 nan 0.000 0.480 93 H N 3.165 122.250 119.070 0.026 0.000 2.865 93 H HA 0.579 5.135 4.556 0.000 0.000 0.372 93 H C -0.844 174.533 175.328 0.082 0.000 1.173 93 H CA -0.720 55.341 56.048 0.021 0.000 1.147 93 H CB 1.946 31.794 29.762 0.143 0.000 1.805 93 H HN 0.559 nan 8.280 nan 0.000 0.553 94 I N 2.769 123.449 120.570 0.184 0.000 2.644 94 I HA 0.241 4.411 4.170 0.001 0.000 0.291 94 I C -1.437 174.873 176.117 0.322 0.000 1.180 94 I CA -1.076 60.343 61.300 0.198 0.000 1.040 94 I CB 1.770 39.818 38.000 0.079 0.000 1.255 94 I HN 0.505 nan 8.210 nan 0.000 0.422 95 I N 5.819 126.602 120.570 0.354 0.000 2.389 95 I HA 0.545 4.715 4.170 0.001 0.000 0.288 95 I C -1.243 175.066 176.117 0.320 0.000 0.999 95 I CA 0.247 61.768 61.300 0.369 0.000 1.129 95 I CB 1.782 39.988 38.000 0.343 0.000 1.288 95 I HN 0.589 nan 8.210 nan 0.000 0.444 96 Q N 6.338 126.311 119.800 0.288 0.000 2.351 96 Q HA 0.737 5.077 4.340 0.001 0.000 0.273 96 Q C -0.881 175.309 176.000 0.317 0.000 1.077 96 Q CA -1.069 54.896 55.803 0.269 0.000 0.843 96 Q CB 2.790 31.646 28.738 0.198 0.000 1.367 96 Q HN 0.747 nan 8.270 nan 0.000 0.449 97 R N 1.754 122.440 120.500 0.311 0.000 2.579 97 R HA 0.499 4.840 4.340 0.001 0.000 0.260 97 R C -1.958 174.415 176.300 0.120 0.000 1.103 97 R CA -0.450 55.823 56.100 0.287 0.000 0.942 97 R CB 1.492 32.039 30.300 0.411 0.000 1.251 97 R HN 0.864 nan 8.270 nan 0.000 0.450 98 M N 3.308 122.956 119.600 0.081 0.000 2.213 98 M HA 0.458 4.939 4.480 0.001 0.000 0.286 98 M C -1.708 174.572 176.300 -0.033 0.000 1.008 98 M CA -0.978 54.207 55.300 -0.191 0.000 0.937 98 M CB 1.807 34.242 32.600 -0.275 0.000 1.600 98 M HN 0.586 nan 8.290 nan 0.000 0.450 99 Y N 0.465 120.683 120.300 -0.137 0.000 2.633 99 Y HA 1.057 5.607 4.550 0.000 0.000 0.339 99 Y C -0.184 175.772 175.900 0.093 0.000 1.045 99 Y CA -0.480 57.642 58.100 0.038 0.000 1.098 99 Y CB 1.741 40.230 38.460 0.049 0.000 1.296 99 Y HN 1.110 nan 8.280 nan 0.000 0.494 100 G N -0.831 108.211 108.800 0.402 0.000 2.327 100 G HA2 0.416 4.376 3.960 0.001 0.000 0.291 100 G HA3 0.416 4.376 3.960 0.001 0.000 0.291 100 G C -1.831 173.316 174.900 0.411 0.000 1.290 100 G CA -0.542 44.772 45.100 0.357 0.000 0.857 100 G HN 1.497 nan 8.290 nan 0.000 0.520 101 c N -0.778 118.006 118.600 0.306 0.000 2.626 101 c HA 0.867 5.437 4.570 0.001 0.000 0.310 101 c C -1.280 172.929 174.090 0.198 0.000 1.191 101 c CA -1.298 55.166 56.329 0.225 0.000 1.517 101 c CB 1.692 44.289 42.510 0.145 0.000 2.102 101 c HN 0.656 nan 8.230 nan 0.000 0.479 102 D N 1.963 122.464 120.400 0.169 0.000 2.344 102 D HA 0.656 5.297 4.640 0.001 0.000 0.239 102 D C -0.599 175.763 176.300 0.103 0.000 1.064 102 D CA 0.022 54.115 54.000 0.154 0.000 0.829 102 D CB 1.876 42.786 40.800 0.184 0.000 1.129 102 D HN 0.458 nan 8.370 nan 0.000 0.506 103 L N 1.517 122.806 121.223 0.111 0.000 2.334 103 L HA 0.575 4.915 4.340 0.001 0.000 0.275 103 L C 1.277 178.199 176.870 0.086 0.000 1.036 103 L CA -0.250 54.647 54.840 0.094 0.000 0.807 103 L CB 1.742 43.870 42.059 0.114 0.000 1.231 103 L HN 0.396 nan 8.230 nan 0.000 0.438 104 G N 1.554 110.391 108.800 0.062 0.000 2.510 104 G HA2 0.381 4.341 3.960 0.001 0.000 0.280 104 G HA3 0.381 4.341 3.960 0.001 0.000 0.280 104 G C -2.066 172.869 174.900 0.059 0.000 1.386 104 G CA -0.694 44.434 45.100 0.046 0.000 1.047 104 G HN 0.546 nan 8.290 nan 0.000 0.527 105 P HA 0.032 nan 4.420 nan 0.000 0.229 105 P C 0.911 178.234 177.300 0.039 0.000 1.160 105 P CA 1.087 64.210 63.100 0.039 0.000 0.777 105 P CB 0.216 31.924 31.700 0.014 0.000 0.814 106 D N -1.063 119.354 120.400 0.028 0.000 2.202 106 D HA 0.042 4.682 4.640 0.001 0.000 0.214 106 D C 1.474 177.782 176.300 0.013 0.000 0.967 106 D CA 1.431 55.440 54.000 0.015 0.000 0.871 106 D CB -0.860 39.943 40.800 0.005 0.000 1.020 106 D HN 0.206 nan 8.370 nan 0.000 0.474 107 G N 0.141 108.953 108.800 0.020 0.000 2.161 107 G HA2 -0.105 3.856 3.960 0.001 0.000 0.140 107 G HA3 -0.105 3.856 3.960 0.001 0.000 0.140 107 G C -0.107 174.790 174.900 -0.005 0.000 1.040 107 G CA -0.571 44.533 45.100 0.006 0.000 0.735 107 G HN 0.265 nan 8.290 nan 0.000 0.496 108 R N -0.386 120.117 120.500 0.004 0.000 2.902 108 R HA 0.718 5.058 4.340 0.001 0.000 0.258 108 R C 0.294 176.599 176.300 0.009 0.000 1.071 108 R CA -1.063 55.035 56.100 -0.003 0.000 1.024 108 R CB 0.678 30.973 30.300 -0.009 0.000 1.184 108 R HN 0.106 nan 8.270 nan 0.000 0.492 109 L N 3.346 124.571 121.223 0.003 0.000 2.500 109 L HA 0.046 4.387 4.340 0.001 0.000 0.272 109 L C 0.203 177.077 176.870 0.007 0.000 1.149 109 L CA 0.661 55.506 54.840 0.009 0.000 0.897 109 L CB 0.146 42.203 42.059 -0.003 0.000 1.178 109 L HN 0.724 nan 8.230 nan 0.000 0.473 110 L N 5.573 126.807 121.223 0.019 0.000 2.200 110 L HA 0.122 4.462 4.340 0.001 0.000 0.200 110 L C 0.942 177.805 176.870 -0.011 0.000 1.072 110 L CA 0.436 55.282 54.840 0.011 0.000 0.787 110 L CB 0.042 42.118 42.059 0.030 0.000 0.957 110 L HN 0.712 nan 8.230 nan 0.000 0.459 111 R N -1.224 119.263 120.500 -0.022 0.000 2.728 111 R HA 0.515 4.855 4.340 0.001 0.000 0.274 111 R C -1.218 174.965 176.300 -0.195 0.000 1.032 111 R CA -0.500 55.532 56.100 -0.113 0.000 0.866 111 R CB 0.965 31.176 30.300 -0.149 0.000 1.263 111 R HN -0.095 nan 8.270 nan 0.000 0.475 112 G N 0.132 108.748 108.800 -0.308 0.000 2.685 112 G HA2 0.711 4.671 3.960 0.001 0.000 0.298 112 G HA3 0.711 4.671 3.960 0.001 0.000 0.298 112 G C -1.314 173.269 174.900 -0.528 0.000 1.277 112 G CA -0.639 44.307 45.100 -0.257 0.000 0.986 112 G HN 0.614 nan 8.290 nan 0.000 0.487 113 H N -0.456 118.691 119.070 0.129 0.000 2.996 113 H HA 0.436 4.992 4.556 0.000 0.000 0.368 113 H C -1.751 173.695 175.328 0.195 0.000 1.185 113 H CA -0.561 55.564 56.048 0.128 0.000 1.160 113 H CB 3.317 33.143 29.762 0.106 0.000 1.820 113 H HN 0.562 nan 8.280 nan 0.000 0.547 114 D N 2.378 122.969 120.400 0.319 0.000 2.934 114 D HA 0.071 4.711 4.640 0.001 0.000 0.249 114 D C -0.964 175.581 176.300 0.408 0.000 1.293 114 D CA -0.282 53.932 54.000 0.357 0.000 0.812 114 D CB 0.916 41.906 40.800 0.316 0.000 1.439 114 D HN 0.519 nan 8.370 nan 0.000 0.555 115 Q N 0.184 120.189 119.800 0.343 0.000 2.212 115 Q HA 0.657 4.998 4.340 0.001 0.000 0.238 115 Q C -0.471 175.744 176.000 0.359 0.000 0.955 115 Q CA -0.435 55.570 55.803 0.338 0.000 0.906 115 Q CB 1.977 30.868 28.738 0.255 0.000 1.215 115 Q HN 0.044 nan 8.270 nan 0.000 0.478 116 S N -0.453 115.470 115.700 0.371 0.000 2.569 116 S HA 0.886 5.356 4.470 0.001 0.000 0.280 116 S C -1.497 173.311 174.600 0.347 0.000 1.111 116 S CA -0.707 57.724 58.200 0.385 0.000 0.887 116 S CB 1.733 65.215 63.200 0.470 0.000 1.095 116 S HN 0.658 nan 8.310 nan 0.000 0.476 117 A N 1.528 124.534 122.820 0.310 0.000 2.413 117 A HA 0.803 5.123 4.320 0.001 0.000 0.307 117 A C -2.072 175.680 177.584 0.280 0.000 1.087 117 A CA -0.480 51.725 52.037 0.280 0.000 0.750 117 A CB 1.175 20.297 19.000 0.204 0.000 1.296 117 A HN 0.739 nan 8.150 nan 0.000 0.423 118 Y N 1.141 121.481 120.300 0.068 0.000 2.326 118 Y HA 0.448 4.998 4.550 0.000 0.000 0.331 118 Y C -0.315 175.612 175.900 0.045 0.000 0.962 118 Y CA -1.090 57.011 58.100 0.003 0.000 1.167 118 Y CB 0.934 39.315 38.460 -0.132 0.000 1.148 118 Y HN 0.887 nan 8.280 nan 0.000 0.463 119 D N 4.359 124.610 120.400 -0.249 0.000 2.800 119 D HA -0.166 4.475 4.640 0.001 0.000 0.232 119 D C 1.037 177.270 176.300 -0.111 0.000 1.137 119 D CA 1.887 55.720 54.000 -0.279 0.000 0.718 119 D CB -1.259 39.254 40.800 -0.479 0.000 1.084 119 D HN 1.281 nan 8.370 nan 0.000 0.432 120 G N -0.598 108.193 108.800 -0.016 0.000 2.136 120 G HA2 -0.334 3.626 3.960 0.001 0.000 0.242 120 G HA3 -0.334 3.626 3.960 0.001 0.000 0.242 120 G C 0.182 175.103 174.900 0.036 0.000 0.989 120 G CA 0.636 45.743 45.100 0.013 0.000 0.682 120 G HN 0.581 nan 8.290 nan 0.000 0.522 121 K N 0.582 121.022 120.400 0.066 0.000 2.443 121 K HA 0.519 4.839 4.320 0.001 0.000 0.252 121 K C -0.516 176.183 176.600 0.165 0.000 0.933 121 K CA -0.876 55.464 56.287 0.088 0.000 0.792 121 K CB 1.050 33.582 32.500 0.053 0.000 1.185 121 K HN -0.040 nan 8.250 nan 0.000 0.425 122 D N 2.854 123.346 120.400 0.153 0.000 2.583 122 D HA -0.075 4.566 4.640 0.001 0.000 0.232 122 D C -0.269 176.191 176.300 0.267 0.000 1.128 122 D CA 0.778 54.893 54.000 0.192 0.000 0.859 122 D CB 0.366 41.251 40.800 0.140 0.000 1.169 122 D HN 0.480 nan 8.370 nan 0.000 0.481 123 Y N 2.765 123.149 120.300 0.140 0.000 3.031 123 Y HA 0.418 4.968 4.550 0.000 0.000 0.193 123 Y C 0.103 176.050 175.900 0.078 0.000 0.940 123 Y CA -0.040 58.132 58.100 0.121 0.000 1.653 123 Y CB 0.281 38.827 38.460 0.143 0.000 1.333 123 Y HN 0.380 nan 8.280 nan 0.000 0.451 124 I N 1.217 121.848 120.570 0.101 0.000 2.545 124 I HA 0.669 4.839 4.170 0.001 0.000 0.292 124 I C -1.376 174.930 176.117 0.315 0.000 1.040 124 I CA -0.782 60.535 61.300 0.029 0.000 1.068 124 I CB 1.810 39.642 38.000 -0.281 0.000 1.251 124 I HN 0.339 nan 8.210 nan 0.000 0.424 125 A N 6.248 129.297 122.820 0.382 0.000 2.515 125 A HA 0.656 4.976 4.320 0.001 0.000 0.298 125 A C -1.696 176.141 177.584 0.422 0.000 1.059 125 A CA -0.570 51.723 52.037 0.427 0.000 0.698 125 A CB 1.593 20.758 19.000 0.275 0.000 1.289 125 A HN 0.616 nan 8.150 nan 0.000 0.404 126 L N 1.761 123.143 121.223 0.265 0.000 2.361 126 L HA 0.294 4.634 4.340 0.001 0.000 0.278 126 L C 0.211 177.030 176.870 -0.085 0.000 1.113 126 L CA 0.196 54.951 54.840 -0.142 0.000 0.849 126 L CB -0.141 41.726 42.059 -0.319 0.000 1.155 126 L HN 0.763 nan 8.230 nan 0.000 0.452 127 N N 2.890 121.511 118.700 -0.132 0.000 2.381 127 N HA -0.046 4.695 4.740 0.001 0.000 0.241 127 N C 0.883 176.331 175.510 -0.103 0.000 1.279 127 N CA 0.478 53.483 53.050 -0.076 0.000 0.896 127 N CB 0.453 38.900 38.487 -0.067 0.000 1.118 127 N HN 0.780 nan 8.380 nan 0.000 0.438 128 E N 1.016 121.176 120.200 -0.068 0.000 2.171 128 E HA -0.299 4.051 4.350 0.001 0.000 0.197 128 E C 0.695 177.239 176.600 -0.093 0.000 0.997 128 E CA 1.696 58.047 56.400 -0.082 0.000 0.810 128 E CB -0.002 29.667 29.700 -0.052 0.000 0.738 128 E HN 0.720 nan 8.360 nan 0.000 0.467 129 D N 0.730 121.078 120.400 -0.086 0.000 2.392 129 D HA -0.186 4.454 4.640 0.001 0.000 0.228 129 D C 0.893 177.129 176.300 -0.106 0.000 1.003 129 D CA 0.591 54.542 54.000 -0.082 0.000 0.917 129 D CB -0.507 40.253 40.800 -0.067 0.000 0.890 129 D HN 0.468 nan 8.370 nan 0.000 0.532 130 L N -0.607 120.526 121.223 -0.149 0.000 3.737 130 L HA -0.256 4.084 4.340 0.001 0.000 0.418 130 L C 0.282 177.032 176.870 -0.200 0.000 1.216 130 L CA 0.549 55.279 54.840 -0.184 0.000 0.915 130 L CB -2.633 39.355 42.059 -0.119 0.000 1.834 130 L HN 0.142 nan 8.230 nan 0.000 0.943 131 S N -3.223 112.342 115.700 -0.225 0.000 2.784 131 S HA 0.138 4.609 4.470 0.001 0.000 0.266 131 S C 0.548 175.003 174.600 -0.241 0.000 1.079 131 S CA 0.318 58.407 58.200 -0.184 0.000 0.989 131 S CB 0.942 64.087 63.200 -0.092 0.000 0.926 131 S HN 0.528 nan 8.310 nan 0.000 0.497 132 S N 0.471 116.018 115.700 -0.256 0.000 2.621 132 S HA 0.777 5.248 4.470 0.001 0.000 0.302 132 S C -1.191 173.241 174.600 -0.279 0.000 1.093 132 S CA -0.841 57.254 58.200 -0.176 0.000 1.017 132 S CB 1.102 64.273 63.200 -0.048 0.000 1.077 132 S HN 0.433 nan 8.310 nan 0.000 0.517 133 W N 0.136 121.465 121.300 0.048 0.000 2.671 133 W HA 0.622 5.282 4.660 0.000 0.000 0.360 133 W C -0.252 176.277 176.519 0.018 0.000 1.128 133 W CA -0.658 56.720 57.345 0.055 0.000 1.184 133 W CB 1.524 31.026 29.460 0.071 0.000 1.415 133 W HN 0.510 nan 8.180 nan 0.000 0.604 134 T N 1.774 116.506 114.554 0.297 0.000 2.847 134 T HA 0.607 4.957 4.350 0.001 0.000 0.291 134 T C -0.457 174.280 174.700 0.062 0.000 0.998 134 T CA -0.507 61.677 62.100 0.139 0.000 0.967 134 T CB 0.751 69.687 68.868 0.113 0.000 0.954 134 T HN 0.500 nan 8.240 nan 0.000 0.441 135 A N 2.144 124.947 122.820 -0.028 0.000 2.304 135 A HA 0.816 5.136 4.320 0.001 0.000 0.301 135 A C 1.338 178.852 177.584 -0.117 0.000 1.132 135 A CA -0.262 51.675 52.037 -0.166 0.000 0.819 135 A CB 0.481 19.352 19.000 -0.216 0.000 1.094 135 A HN 0.952 nan 8.150 nan 0.000 0.492 136 A N 1.598 124.320 122.820 -0.163 0.000 1.855 136 A HA 0.286 4.606 4.320 0.001 0.000 0.213 136 A C 0.682 178.248 177.584 -0.030 0.000 1.195 136 A CA 1.782 53.791 52.037 -0.046 0.000 0.610 136 A CB -0.324 18.694 19.000 0.030 0.000 0.837 136 A HN 0.913 nan 8.150 nan 0.000 0.444 137 D N -4.065 116.304 120.400 -0.052 0.000 2.652 137 D HA 0.267 4.908 4.640 0.001 0.000 0.285 137 D C 0.772 177.027 176.300 -0.074 0.000 1.173 137 D CA 0.317 54.309 54.000 -0.013 0.000 0.981 137 D CB -0.009 40.841 40.800 0.083 0.000 1.440 137 D HN 0.090 nan 8.370 nan 0.000 0.485 138 T N -2.887 111.636 114.554 -0.051 0.000 2.848 138 T HA -0.205 4.145 4.350 0.001 0.000 0.269 138 T C 1.669 176.253 174.700 -0.193 0.000 1.081 138 T CA 1.899 63.939 62.100 -0.100 0.000 1.125 138 T CB -0.580 68.251 68.868 -0.062 0.000 0.848 138 T HN 0.556 nan 8.240 nan 0.000 0.503 139 A N 1.461 124.172 122.820 -0.181 0.000 1.878 139 A HA 0.617 4.937 4.320 0.001 0.000 0.213 139 A C 2.753 180.042 177.584 -0.493 0.000 1.192 139 A CA 1.147 52.944 52.037 -0.401 0.000 0.619 139 A CB -1.185 17.621 19.000 -0.324 0.000 0.837 139 A HN 0.794 nan 8.150 nan 0.000 0.446 140 A N -0.693 121.861 122.820 -0.443 0.000 2.216 140 A HA -0.075 4.245 4.320 0.001 0.000 0.214 140 A C 1.930 179.147 177.584 -0.613 0.000 1.160 140 A CA 1.320 52.805 52.037 -0.920 0.000 0.725 140 A CB -0.419 17.859 19.000 -1.203 0.000 0.784 140 A HN 0.663 nan 8.150 nan 0.000 0.472 141 Q N -0.646 118.907 119.800 -0.412 0.000 2.187 141 Q HA 0.076 4.417 4.340 0.001 0.000 0.199 141 Q C 1.724 177.526 176.000 -0.331 0.000 0.957 141 Q CA 0.964 56.583 55.803 -0.306 0.000 0.857 141 Q CB -0.143 28.472 28.738 -0.204 0.000 0.929 141 Q HN 0.744 nan 8.270 nan 0.000 0.453 142 I N -0.020 120.302 120.570 -0.414 0.000 2.315 142 I HA -0.224 3.947 4.170 0.001 0.000 0.248 142 I C 1.939 177.817 176.117 -0.398 0.000 1.117 142 I CA 1.033 62.091 61.300 -0.403 0.000 1.404 142 I CB -0.164 37.489 38.000 -0.578 0.000 1.071 142 I HN 0.146 nan 8.210 nan 0.000 0.419 143 T N -0.137 114.106 114.554 -0.518 0.000 2.995 143 T HA -0.194 4.156 4.350 0.001 0.000 0.269 143 T C 1.829 176.025 174.700 -0.839 0.000 1.091 143 T CA 1.028 62.736 62.100 -0.654 0.000 1.128 143 T CB -0.101 68.369 68.868 -0.663 0.000 0.891 143 T HN 0.403 nan 8.240 nan 0.000 0.492 144 Q N 0.551 119.987 119.800 -0.607 0.000 2.123 144 Q HA -0.042 4.298 4.340 0.001 0.000 0.199 144 Q C 2.232 178.073 176.000 -0.265 0.000 0.966 144 Q CA 1.212 56.721 55.803 -0.491 0.000 0.845 144 Q CB 0.094 28.662 28.738 -0.284 0.000 0.907 144 Q HN 0.396 nan 8.270 nan 0.000 0.439 145 R N -0.361 120.026 120.500 -0.189 0.000 2.140 145 R HA 0.011 4.351 4.340 0.001 0.000 0.213 145 R C 2.155 178.434 176.300 -0.035 0.000 1.059 145 R CA 0.817 56.873 56.100 -0.073 0.000 1.000 145 R CB 0.056 30.315 30.300 -0.069 0.000 0.910 145 R HN 0.012 nan 8.270 nan 0.000 0.455 146 K N -0.099 120.251 120.400 -0.084 0.000 2.074 146 K HA -0.187 4.133 4.320 0.001 0.000 0.209 146 K C 1.190 177.901 176.600 0.186 0.000 1.048 146 K CA 1.594 57.891 56.287 0.017 0.000 0.926 146 K CB -0.034 32.440 32.500 -0.043 0.000 0.713 146 K HN 0.175 nan 8.250 nan 0.000 0.444 147 W N 0.640 121.821 121.300 -0.198 0.000 2.576 147 W HA 0.139 4.800 4.660 0.001 0.000 0.275 147 W C 1.736 178.225 176.519 -0.051 0.000 1.241 147 W CA 0.247 57.460 57.345 -0.221 0.000 1.328 147 W CB -0.443 28.666 29.460 -0.585 0.000 1.092 147 W HN 0.188 nan 8.180 nan 0.000 0.586 148 E N 0.189 120.504 120.200 0.191 0.000 2.072 148 E HA -0.132 4.219 4.350 0.001 0.000 0.191 148 E C 2.317 179.000 176.600 0.137 0.000 0.985 148 E CA 1.516 58.043 56.400 0.212 0.000 0.801 148 E CB -0.326 29.474 29.700 0.167 0.000 0.750 148 E HN 0.086 nan 8.360 nan 0.000 0.452 149 A N 1.093 123.970 122.820 0.096 0.000 1.933 149 A HA -0.064 4.256 4.320 0.001 0.000 0.218 149 A C 2.190 179.812 177.584 0.064 0.000 1.175 149 A CA 1.598 53.675 52.037 0.066 0.000 0.628 149 A CB -0.332 18.695 19.000 0.046 0.000 0.814 149 A HN 0.265 nan 8.150 nan 0.000 0.444 150 A N -1.670 121.196 122.820 0.076 0.000 2.307 150 A HA 0.374 4.694 4.320 0.001 0.000 0.218 150 A C 1.057 178.670 177.584 0.048 0.000 1.228 150 A CA 0.344 52.408 52.037 0.044 0.000 0.857 150 A CB -0.338 18.672 19.000 0.016 0.000 0.897 150 A HN 0.476 nan 8.150 nan 0.000 0.495 151 R N -1.886 118.673 120.500 0.098 0.000 3.863 151 R HA -0.192 4.148 4.340 0.001 0.000 0.313 151 R C 0.919 177.290 176.300 0.117 0.000 1.202 151 R CA 0.543 56.710 56.100 0.112 0.000 0.852 151 R CB -2.576 27.762 30.300 0.064 0.000 1.292 151 R HN 0.357 nan 8.270 nan 0.000 0.519 152 V N -0.127 119.861 119.914 0.124 0.000 2.317 152 V HA -0.397 3.723 4.120 0.001 0.000 0.251 152 V C 2.748 178.975 176.094 0.222 0.000 1.065 152 V CA 2.476 64.828 62.300 0.086 0.000 1.049 152 V CB -0.726 31.039 31.823 -0.096 0.000 0.651 152 V HN 0.687 nan 8.190 nan 0.000 0.450 153 A N -0.026 123.023 122.820 0.382 0.000 1.859 153 A HA -0.285 4.036 4.320 0.001 0.000 0.217 153 A C 2.086 179.674 177.584 0.007 0.000 1.198 153 A CA 2.163 54.245 52.037 0.074 0.000 0.629 153 A CB -0.699 18.253 19.000 -0.080 0.000 0.830 153 A HN 0.529 nan 8.150 nan 0.000 0.446 154 E N 0.046 120.269 120.200 0.039 0.000 2.333 154 E HA -0.188 4.163 4.350 0.001 0.000 0.200 154 E C 2.069 178.683 176.600 0.023 0.000 1.010 154 E CA 1.603 58.014 56.400 0.020 0.000 0.841 154 E CB -0.199 29.519 29.700 0.030 0.000 0.757 154 E HN 0.835 nan 8.360 nan 0.000 0.508 155 Q N -1.004 118.813 119.800 0.029 0.000 2.396 155 Q HA 0.191 4.531 4.340 0.001 0.000 0.220 155 Q C 2.042 178.068 176.000 0.042 0.000 0.900 155 Q CA 0.060 55.879 55.803 0.027 0.000 0.925 155 Q CB 0.251 28.989 28.738 0.001 0.000 1.065 155 Q HN 0.251 nan 8.270 nan 0.000 0.535 156 L N 0.777 122.014 121.223 0.024 0.000 2.093 156 L HA -0.114 4.227 4.340 0.001 0.000 0.208 156 L C 2.637 179.571 176.870 0.107 0.000 1.085 156 L CA 1.097 55.964 54.840 0.044 0.000 0.755 156 L CB -0.309 41.754 42.059 0.006 0.000 0.904 156 L HN 0.195 nan 8.230 nan 0.000 0.435 157 R N 0.241 120.765 120.500 0.040 0.000 2.115 157 R HA -0.143 4.198 4.340 0.001 0.000 0.230 157 R C 2.241 178.573 176.300 0.053 0.000 1.111 157 R CA 1.297 57.412 56.100 0.026 0.000 0.976 157 R CB -0.093 30.197 30.300 -0.017 0.000 0.870 157 R HN 0.328 nan 8.270 nan 0.000 0.445 158 A N -0.310 122.551 122.820 0.069 0.000 1.968 158 A HA -0.165 4.155 4.320 0.001 0.000 0.217 158 A C 1.869 179.516 177.584 0.105 0.000 1.169 158 A CA 0.850 52.927 52.037 0.067 0.000 0.638 158 A CB -0.573 18.463 19.000 0.060 0.000 0.812 158 A HN 0.597 nan 8.150 nan 0.000 0.446 159 Y N 0.411 120.732 120.300 0.035 0.000 2.220 159 Y HA -0.049 4.502 4.550 0.000 0.000 0.291 159 Y C 1.846 177.810 175.900 0.107 0.000 1.129 159 Y CA 1.577 59.721 58.100 0.074 0.000 1.161 159 Y CB -0.200 38.294 38.460 0.056 0.000 0.997 159 Y HN 0.186 nan 8.280 nan 0.000 0.522 160 L N 0.132 121.431 121.223 0.125 0.000 2.005 160 L HA -0.189 4.151 4.340 0.001 0.000 0.207 160 L C 2.327 179.171 176.870 -0.044 0.000 1.072 160 L CA 1.901 56.767 54.840 0.044 0.000 0.744 160 L CB -0.561 41.575 42.059 0.128 0.000 0.895 160 L HN 0.253 nan 8.230 nan 0.000 0.433 161 E N -0.351 119.839 120.200 -0.018 0.000 2.204 161 E HA -0.088 4.263 4.350 0.001 0.000 0.194 161 E C 1.682 178.255 176.600 -0.045 0.000 0.989 161 E CA 0.804 57.188 56.400 -0.026 0.000 0.824 161 E CB -0.006 29.685 29.700 -0.014 0.000 0.756 161 E HN 0.562 nan 8.360 nan 0.000 0.477 162 G N 0.637 109.403 108.800 -0.058 0.000 2.754 162 G HA2 0.027 3.987 3.960 0.001 0.000 0.210 162 G HA3 0.027 3.987 3.960 0.001 0.000 0.210 162 G C 1.176 176.023 174.900 -0.089 0.000 2.092 162 G CA -0.376 44.690 45.100 -0.056 0.000 0.766 162 G HN 0.019 nan 8.290 nan 0.000 0.745 163 L N 0.057 121.243 121.223 -0.061 0.000 2.064 163 L HA -0.260 4.080 4.340 0.001 0.000 0.216 163 L C 2.992 179.868 176.870 0.010 0.000 1.077 163 L CA 1.698 56.571 54.840 0.054 0.000 0.766 163 L CB -0.313 41.852 42.059 0.177 0.000 0.890 163 L HN 0.510 nan 8.230 nan 0.000 0.435 164 c N -1.092 117.257 118.600 -0.417 0.000 2.413 164 c HA -0.158 4.413 4.570 0.001 0.000 0.278 164 c C 2.735 176.825 174.090 0.000 0.000 1.224 164 c CA 1.163 57.290 56.329 -0.336 0.000 1.732 164 c CB -0.557 41.622 42.510 -0.552 0.000 2.050 164 c HN 0.402 nan 8.230 nan 0.000 0.463 165 V N 0.804 120.689 119.914 -0.048 0.000 2.261 165 V HA -0.224 3.896 4.120 0.001 0.000 0.246 165 V C 2.425 178.489 176.094 -0.051 0.000 1.047 165 V CA 2.352 64.640 62.300 -0.019 0.000 1.015 165 V CB -1.033 30.768 31.823 -0.037 0.000 0.642 165 V HN 0.590 nan 8.190 nan 0.000 0.446 166 E N -0.906 119.239 120.200 -0.092 0.000 2.119 166 E HA -0.331 4.019 4.350 0.001 0.000 0.221 166 E C 1.987 178.400 176.600 -0.311 0.000 1.062 166 E CA 2.718 58.990 56.400 -0.213 0.000 0.894 166 E CB -0.297 29.254 29.700 -0.249 0.000 0.785 166 E HN 0.743 nan 8.360 nan 0.000 0.472 167 W N 0.263 121.441 121.300 -0.203 0.000 2.388 167 W HA -0.114 4.547 4.660 0.000 0.000 0.294 167 W C 2.195 178.396 176.519 -0.531 0.000 1.212 167 W CA 0.064 57.151 57.345 -0.429 0.000 1.271 167 W CB -0.573 28.751 29.460 -0.227 0.000 1.126 167 W HN 0.189 nan 8.180 nan 0.000 0.535 168 L N 1.416 122.692 121.223 0.088 0.000 1.971 168 L HA -0.246 4.094 4.340 0.001 0.000 0.215 168 L C 2.309 179.125 176.870 -0.090 0.000 1.072 168 L CA 1.978 56.888 54.840 0.116 0.000 0.758 168 L CB -1.249 40.876 42.059 0.110 0.000 0.889 168 L HN -0.007 nan 8.230 nan 0.000 0.433 169 R N -0.955 119.456 120.500 -0.148 0.000 2.133 169 R HA -0.244 4.097 4.340 0.001 0.000 0.247 169 R C 2.387 178.521 176.300 -0.276 0.000 1.151 169 R CA 1.880 57.859 56.100 -0.201 0.000 0.971 169 R CB -0.500 29.687 30.300 -0.188 0.000 0.866 169 R HN 0.437 nan 8.270 nan 0.000 0.447 170 R N 0.309 120.577 120.500 -0.387 0.000 2.075 170 R HA -0.190 4.150 4.340 0.001 0.000 0.230 170 R C 2.045 178.108 176.300 -0.394 0.000 1.140 170 R CA 1.875 57.700 56.100 -0.459 0.000 0.928 170 R CB -0.427 29.465 30.300 -0.680 0.000 0.834 170 R HN 0.169 nan 8.270 nan 0.000 0.429 171 Y N 1.130 121.271 120.300 -0.264 0.000 2.151 171 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 171 Y C 2.255 177.779 175.900 -0.626 0.000 1.166 171 Y CA 1.348 59.125 58.100 -0.539 0.000 1.163 171 Y CB -0.835 37.208 38.460 -0.696 0.000 0.974 171 Y HN 0.075 nan 8.280 nan 0.000 0.511 172 L N -0.186 120.850 121.223 -0.311 0.000 1.997 172 L HA -0.295 4.045 4.340 0.001 0.000 0.216 172 L C 2.588 179.279 176.870 -0.298 0.000 1.074 172 L CA 2.078 56.717 54.840 -0.335 0.000 0.763 172 L CB -0.601 41.263 42.059 -0.325 0.000 0.890 172 L HN 0.180 nan 8.230 nan 0.000 0.434 173 E N 0.360 120.409 120.200 -0.250 0.000 2.110 173 E HA -0.199 4.151 4.350 0.001 0.000 0.193 173 E C 1.791 178.281 176.600 -0.183 0.000 0.988 173 E CA 1.628 57.914 56.400 -0.191 0.000 0.804 173 E CB -0.034 29.566 29.700 -0.167 0.000 0.745 173 E HN 0.392 nan 8.360 nan 0.000 0.458 174 N N -0.871 117.690 118.700 -0.231 0.000 2.171 174 N HA 0.017 4.757 4.740 0.001 0.000 0.184 174 N C 1.178 176.562 175.510 -0.209 0.000 1.021 174 N CA 1.431 54.379 53.050 -0.170 0.000 0.854 174 N CB -0.133 38.292 38.487 -0.104 0.000 0.994 174 N HN 0.221 nan 8.380 nan 0.000 0.426 175 G N 0.717 109.182 108.800 -0.558 0.000 3.702 175 G HA2 0.059 4.020 3.960 0.001 0.000 0.288 175 G HA3 0.059 4.020 3.960 0.001 0.000 0.288 175 G C -0.322 174.428 174.900 -0.249 0.000 1.193 175 G CA -0.427 44.317 45.100 -0.593 0.000 0.952 175 G HN 0.283 nan 8.290 nan 0.000 0.544 176 K N 0.198 120.498 120.400 -0.166 0.000 2.319 176 K HA 0.355 4.675 4.320 0.001 0.000 0.265 176 K C 0.796 177.396 176.600 -0.000 0.000 1.000 176 K CA 0.413 56.656 56.287 -0.073 0.000 0.943 176 K CB 0.842 33.298 32.500 -0.073 0.000 0.950 176 K HN 0.355 nan 8.250 nan 0.000 0.485 177 E N -1.266 118.954 120.200 0.034 0.000 4.209 177 E HA -0.287 4.064 4.350 0.001 0.000 0.398 177 E C 0.246 176.890 176.600 0.073 0.000 0.551 177 E CA 1.556 57.989 56.400 0.055 0.000 1.443 177 E CB -2.029 27.701 29.700 0.050 0.000 1.896 177 E HN 0.892 nan 8.360 nan 0.000 0.371 178 T N -1.816 112.788 114.554 0.083 0.000 3.057 178 T HA 0.390 4.741 4.350 0.001 0.000 0.254 178 T C 1.736 176.500 174.700 0.106 0.000 0.965 178 T CA 0.296 62.445 62.100 0.082 0.000 0.978 178 T CB -0.140 68.808 68.868 0.134 0.000 1.169 178 T HN 0.146 nan 8.240 nan 0.000 0.489 179 L N 0.447 121.747 121.223 0.129 0.000 2.307 179 L HA 0.279 4.620 4.340 0.001 0.000 0.211 179 L C 1.768 178.811 176.870 0.288 0.000 1.099 179 L CA 0.953 55.914 54.840 0.202 0.000 0.816 179 L CB -0.135 41.942 42.059 0.031 0.000 0.952 179 L HN 0.301 nan 8.230 nan 0.000 0.455 180 Q N -1.174 118.739 119.800 0.188 0.000 2.141 180 Q HA 0.094 4.434 4.340 0.001 0.000 0.248 180 Q C 1.132 177.229 176.000 0.162 0.000 0.834 180 Q CA -0.251 55.675 55.803 0.206 0.000 1.096 180 Q CB 0.911 29.717 28.738 0.113 0.000 1.189 180 Q HN 0.092 nan 8.270 nan 0.000 0.471 181 R N 1.750 122.359 120.500 0.182 0.000 2.062 181 R HA 0.114 4.454 4.340 0.001 0.000 0.226 181 R C 0.257 176.666 176.300 0.181 0.000 1.125 181 R CA 1.432 57.625 56.100 0.155 0.000 0.966 181 R CB -0.192 30.190 30.300 0.137 0.000 0.861 181 R HN 0.191 nan 8.270 nan 0.000 0.433 182 A N 1.830 124.814 122.820 0.272 0.000 1.936 182 A HA -0.148 4.172 4.320 0.001 0.000 0.254 182 A C -1.223 176.505 177.584 0.240 0.000 1.352 182 A CA 0.812 53.001 52.037 0.253 0.000 0.724 182 A CB -1.758 17.305 19.000 0.106 0.000 1.196 182 A HN 0.483 nan 8.150 nan 0.000 0.283 183 D N 3.120 123.734 120.400 0.357 0.000 2.264 183 D HA 0.529 5.170 4.640 0.001 0.000 0.250 183 D C -2.177 174.373 176.300 0.417 0.000 1.113 183 D CA -1.020 53.171 54.000 0.319 0.000 0.871 183 D CB 0.974 41.955 40.800 0.301 0.000 1.167 183 D HN 0.355 nan 8.370 nan 0.000 0.447 184 P HA 0.331 nan 4.420 nan 0.000 0.278 184 P C -2.680 174.828 177.300 0.347 0.000 1.266 184 P CA -1.575 61.720 63.100 0.324 0.000 0.807 184 P CB 0.117 31.920 31.700 0.173 0.000 1.094 185 P HA 0.306 nan 4.420 nan 0.000 0.286 185 P C -0.829 176.611 177.300 0.233 0.000 1.261 185 P CA -0.477 62.814 63.100 0.319 0.000 0.821 185 P CB 0.651 32.472 31.700 0.203 0.000 1.013 186 K N 1.292 121.838 120.400 0.244 0.000 2.250 186 K HA 0.295 4.615 4.320 0.001 0.000 0.280 186 K C 0.368 177.139 176.600 0.285 0.000 1.098 186 K CA -0.143 56.273 56.287 0.214 0.000 0.916 186 K CB 0.336 32.942 32.500 0.175 0.000 1.209 186 K HN 0.404 nan 8.250 nan 0.000 0.461 187 T N 2.728 117.434 114.554 0.254 0.000 2.934 187 T HA 0.354 4.704 4.350 0.001 0.000 0.283 187 T C -0.421 174.506 174.700 0.377 0.000 1.005 187 T CA -0.366 61.888 62.100 0.257 0.000 1.041 187 T CB 0.681 69.630 68.868 0.135 0.000 1.042 187 T HN 0.818 nan 8.240 nan 0.000 0.505 188 H N -0.306 118.893 119.070 0.214 0.000 2.916 188 H HA 0.662 5.218 4.556 0.001 0.000 0.260 188 H C -2.031 173.468 175.328 0.284 0.000 1.502 188 H CA -0.647 55.528 56.048 0.211 0.000 1.171 188 H CB 0.853 30.715 29.762 0.167 0.000 1.885 188 H HN 0.687 nan 8.280 nan 0.000 0.641 189 V N 1.066 121.190 119.914 0.350 0.000 2.852 189 V HA 0.571 4.691 4.120 0.001 0.000 0.300 189 V C -0.857 175.331 176.094 0.156 0.000 1.205 189 V CA 0.562 63.001 62.300 0.233 0.000 0.940 189 V CB 1.598 33.525 31.823 0.173 0.000 1.047 189 V HN 1.438 nan 8.190 nan 0.000 0.429 190 T N 2.546 117.174 114.554 0.124 0.000 2.742 190 T HA 0.923 5.273 4.350 0.001 0.000 0.282 190 T C -0.816 173.835 174.700 -0.082 0.000 1.025 190 T CA -0.271 61.805 62.100 -0.040 0.000 1.020 190 T CB 1.893 70.777 68.868 0.028 0.000 1.317 190 T HN 1.666 nan 8.240 nan 0.000 0.538 191 H N -2.035 116.964 119.070 -0.119 0.000 3.085 191 H HA 0.682 5.239 4.556 0.001 0.000 0.356 191 H C -1.687 173.609 175.328 -0.053 0.000 1.178 191 H CA -0.857 55.141 56.048 -0.083 0.000 1.214 191 H CB 0.280 29.936 29.762 -0.176 0.000 1.881 191 H HN 0.730 nan 8.280 nan 0.000 0.538 192 H N 2.066 121.160 119.070 0.041 0.000 2.472 192 H HA 0.244 4.801 4.556 0.001 0.000 0.335 192 H C -1.566 173.820 175.328 0.097 0.000 1.136 192 H CA -1.904 54.161 56.048 0.028 0.000 1.264 192 H CB 1.192 30.951 29.762 -0.006 0.000 1.486 192 H HN 0.549 nan 8.280 nan 0.000 0.517 193 P HA -0.134 nan 4.420 nan 0.000 0.212 193 P C 0.263 177.615 177.300 0.087 0.000 1.180 193 P CA 0.726 63.901 63.100 0.126 0.000 0.902 193 P CB 0.316 32.066 31.700 0.082 0.000 0.778 194 V N 1.235 121.193 119.914 0.074 0.000 2.153 194 V HA 0.199 4.319 4.120 0.001 0.000 0.250 194 V C 0.195 176.300 176.094 0.018 0.000 1.334 194 V CA -0.011 62.309 62.300 0.033 0.000 1.249 194 V CB -1.579 30.259 31.823 0.024 0.000 1.371 194 V HN 0.185 nan 8.190 nan 0.000 0.498 195 S N 3.293 118.998 115.700 0.008 0.000 2.776 195 S HA 0.463 4.934 4.470 0.001 0.000 0.306 195 S C 0.983 175.555 174.600 -0.047 0.000 1.114 195 S CA -0.113 58.079 58.200 -0.013 0.000 0.973 195 S CB 1.295 64.495 63.200 0.001 0.000 1.250 195 S HN 0.622 nan 8.310 nan 0.000 0.549 196 D N 0.225 120.602 120.400 -0.039 0.000 2.075 196 D HA -0.133 4.508 4.640 0.001 0.000 0.196 196 D C 0.046 176.265 176.300 -0.134 0.000 0.985 196 D CA 1.380 55.352 54.000 -0.048 0.000 0.834 196 D CB -0.554 40.259 40.800 0.021 0.000 0.987 196 D HN 0.620 nan 8.370 nan 0.000 0.452 197 H N 0.608 119.663 119.070 -0.024 0.000 2.934 197 H HA 0.298 4.855 4.556 0.001 0.000 0.340 197 H C -0.091 175.220 175.328 -0.028 0.000 1.008 197 H CA -0.394 55.642 56.048 -0.020 0.000 1.317 197 H CB 1.868 31.618 29.762 -0.020 0.000 1.670 197 H HN 0.047 nan 8.280 nan 0.000 0.516 198 E N 0.287 120.535 120.200 0.080 0.000 4.788 198 E HA -0.208 4.142 4.350 0.001 0.000 0.194 198 E C -0.252 176.339 176.600 -0.014 0.000 1.477 198 E CA 1.094 57.515 56.400 0.036 0.000 2.443 198 E CB -0.526 29.205 29.700 0.051 0.000 2.075 198 E HN 0.770 nan 8.360 nan 0.000 0.466 199 A N 0.099 122.876 122.820 -0.071 0.000 2.477 199 A HA 0.374 4.694 4.320 0.001 0.000 0.246 199 A C 0.216 177.742 177.584 -0.097 0.000 1.078 199 A CA 0.653 52.607 52.037 -0.139 0.000 0.770 199 A CB 0.229 19.010 19.000 -0.365 0.000 1.011 199 A HN 0.374 nan 8.150 nan 0.000 0.494 200 T N 4.456 119.001 114.554 -0.015 0.000 4.098 200 T HA 0.274 4.624 4.350 0.001 0.000 0.291 200 T C 0.240 174.873 174.700 -0.113 0.000 1.440 200 T CA 0.033 62.094 62.100 -0.064 0.000 1.164 200 T CB -1.035 67.826 68.868 -0.012 0.000 1.313 200 T HN 0.437 nan 8.240 nan 0.000 0.951 201 L N 2.647 123.734 121.223 -0.226 0.000 2.534 201 L HA 0.244 4.584 4.340 0.001 0.000 0.271 201 L C 0.772 177.509 176.870 -0.222 0.000 1.178 201 L CA 0.017 54.697 54.840 -0.266 0.000 0.907 201 L CB 0.118 41.948 42.059 -0.381 0.000 1.164 201 L HN 0.260 nan 8.230 nan 0.000 0.482 202 R N 3.306 123.724 120.500 -0.138 0.000 2.388 202 R HA 0.282 4.622 4.340 0.001 0.000 0.314 202 R C -1.185 174.966 176.300 -0.248 0.000 0.959 202 R CA -0.335 55.566 56.100 -0.331 0.000 0.851 202 R CB 1.118 31.092 30.300 -0.544 0.000 1.168 202 R HN 0.633 nan 8.270 nan 0.000 0.472 203 c N 6.281 124.880 118.600 -0.002 0.000 2.464 203 c HA 0.492 5.062 4.570 0.001 0.000 0.370 203 c C -0.733 173.228 174.090 -0.215 0.000 1.267 203 c CA -0.430 55.866 56.329 -0.056 0.000 1.781 203 c CB -0.990 41.444 42.510 -0.128 0.000 2.431 203 c HN 0.847 nan 8.230 nan 0.000 0.556 204 W N 3.867 125.111 121.300 -0.093 0.000 2.627 204 W HA 0.625 5.286 4.660 0.001 0.000 0.339 204 W C -0.146 176.367 176.519 -0.009 0.000 1.058 204 W CA -0.576 56.712 57.345 -0.094 0.000 1.223 204 W CB 1.477 30.651 29.460 -0.476 0.000 1.389 204 W HN 0.816 nan 8.180 nan 0.000 0.541 205 A N 3.817 126.892 122.820 0.426 0.000 2.446 205 A HA 0.808 5.129 4.320 0.001 0.000 0.282 205 A C -1.526 176.387 177.584 0.547 0.000 1.102 205 A CA -0.566 51.703 52.037 0.386 0.000 0.737 205 A CB 0.461 19.609 19.000 0.248 0.000 1.212 205 A HN 0.640 nan 8.150 nan 0.000 0.434 206 L N 1.157 122.663 121.223 0.471 0.000 2.354 206 L HA 0.782 5.122 4.340 0.001 0.000 0.264 206 L C 1.159 178.201 176.870 0.287 0.000 1.008 206 L CA -0.503 54.536 54.840 0.331 0.000 0.819 206 L CB 2.001 44.197 42.059 0.228 0.000 1.339 206 L HN 1.265 nan 8.230 nan 0.000 0.420 207 G N 1.610 110.470 108.800 0.099 0.000 2.305 207 G HA2 -0.299 3.661 3.960 0.001 0.000 0.287 207 G HA3 -0.299 3.661 3.960 0.001 0.000 0.287 207 G C -0.363 174.647 174.900 0.185 0.000 1.036 207 G CA 0.824 45.974 45.100 0.084 0.000 0.887 207 G HN 0.595 nan 8.290 nan 0.000 0.505 208 F N -1.884 118.198 119.950 0.219 0.000 2.509 208 F HA 0.919 5.447 4.527 0.000 0.000 0.334 208 F C -0.336 175.689 175.800 0.375 0.000 1.060 208 F CA -3.098 55.051 58.000 0.247 0.000 0.997 208 F CB 1.314 40.384 39.000 0.116 0.000 1.271 208 F HN 0.183 nan 8.300 nan 0.000 0.488 209 Y N 0.937 121.562 120.300 0.543 0.000 2.521 209 Y HA 0.486 5.037 4.550 0.001 0.000 0.328 209 Y C -2.955 173.208 175.900 0.439 0.000 1.151 209 Y CA -2.090 56.251 58.100 0.401 0.000 1.054 209 Y CB 2.171 40.812 38.460 0.302 0.000 1.338 209 Y HN 0.447 nan 8.280 nan 0.000 0.453 210 P HA 0.309 nan 4.420 nan 0.000 0.329 210 P C -0.151 176.862 177.300 -0.479 0.000 1.319 210 P CA 0.604 63.050 63.100 -1.091 0.000 0.742 210 P CB 0.569 31.760 31.700 -0.848 0.000 1.564 211 A N -1.399 120.976 122.820 -0.741 0.000 2.119 211 A HA -0.055 4.266 4.320 0.001 0.000 0.217 211 A C 0.994 178.476 177.584 -0.171 0.000 1.153 211 A CA 0.821 52.515 52.037 -0.573 0.000 0.692 211 A CB -1.220 17.269 19.000 -0.852 0.000 0.799 211 A HN 0.502 nan 8.150 nan 0.000 0.458 212 E N 0.363 120.454 120.200 -0.182 0.000 2.406 212 E HA 0.410 4.761 4.350 0.001 0.000 0.258 212 E C -0.581 175.906 176.600 -0.188 0.000 1.043 212 E CA 0.430 56.760 56.400 -0.118 0.000 0.929 212 E CB -0.240 29.427 29.700 -0.056 0.000 0.969 212 E HN 0.420 nan 8.360 nan 0.000 0.462 213 I N 3.068 123.518 120.570 -0.199 0.000 3.021 213 I HA 0.449 4.620 4.170 0.001 0.000 0.305 213 I C -1.486 174.535 176.117 -0.161 0.000 1.434 213 I CA -0.292 60.827 61.300 -0.302 0.000 0.969 213 I CB 2.164 39.764 38.000 -0.668 0.000 1.328 213 I HN 0.703 nan 8.210 nan 0.000 0.486 214 T N 3.519 117.989 114.554 -0.140 0.000 3.032 214 T HA 0.499 4.849 4.350 0.001 0.000 0.312 214 T C -0.374 174.277 174.700 -0.082 0.000 1.078 214 T CA -0.735 61.315 62.100 -0.084 0.000 1.028 214 T CB 1.740 70.577 68.868 -0.052 0.000 1.091 214 T HN 0.309 nan 8.240 nan 0.000 0.457 215 L N 1.671 122.854 121.223 -0.067 0.000 3.058 215 L HA 0.486 4.826 4.340 0.001 0.000 0.179 215 L C 0.929 177.760 176.870 -0.064 0.000 1.400 215 L CA 1.415 56.206 54.840 -0.082 0.000 1.241 215 L CB -1.365 40.654 42.059 -0.068 0.000 1.515 215 L HN 1.367 nan 8.230 nan 0.000 0.724 216 T N -1.881 112.663 114.554 -0.016 0.000 0.547 216 T HA -0.225 4.126 4.350 0.001 0.000 0.773 216 T C -0.843 173.871 174.700 0.023 0.000 0.992 216 T CA 0.032 62.162 62.100 0.051 0.000 4.073 216 T CB -1.616 67.280 68.868 0.046 0.000 2.301 216 T HN 0.208 nan 8.240 nan 0.000 0.397 217 W N 2.910 124.225 121.300 0.026 0.000 2.332 217 W HA 0.676 5.336 4.660 0.000 0.000 0.351 217 W C 1.058 177.632 176.519 0.092 0.000 1.195 217 W CA -0.542 56.828 57.345 0.043 0.000 1.334 217 W CB 1.062 30.502 29.460 -0.033 0.000 1.206 217 W HN 0.967 nan 8.180 nan 0.000 0.637 218 Q N 0.567 120.624 119.800 0.429 0.000 2.495 218 Q HA 0.402 4.742 4.340 0.001 0.000 0.287 218 Q C -0.830 175.396 176.000 0.376 0.000 1.078 218 Q CA -1.338 54.656 55.803 0.318 0.000 0.793 218 Q CB 2.671 31.550 28.738 0.236 0.000 1.459 218 Q HN 0.366 nan 8.270 nan 0.000 0.422 219 R N 1.742 122.383 120.500 0.234 0.000 3.050 219 R HA 0.099 4.440 4.340 0.001 0.000 0.275 219 R C -1.154 175.202 176.300 0.094 0.000 1.373 219 R CA 0.055 56.247 56.100 0.154 0.000 1.612 219 R CB -0.041 30.327 30.300 0.113 0.000 1.218 219 R HN 0.640 nan 8.270 nan 0.000 0.621 220 D N 2.514 122.976 120.400 0.104 0.000 3.357 220 D HA -0.147 4.494 4.640 0.001 0.000 0.238 220 D C -0.090 176.254 176.300 0.072 0.000 1.126 220 D CA 1.979 56.028 54.000 0.082 0.000 0.984 220 D CB -0.764 40.063 40.800 0.045 0.000 0.925 220 D HN 0.985 nan 8.370 nan 0.000 0.414 221 G N 1.055 109.907 108.800 0.086 0.000 2.460 221 G HA2 -0.087 3.873 3.960 0.001 0.000 0.259 221 G HA3 -0.087 3.873 3.960 0.001 0.000 0.259 221 G C -0.124 174.800 174.900 0.040 0.000 0.959 221 G CA 0.794 45.911 45.100 0.028 0.000 1.330 221 G HN 0.565 nan 8.290 nan 0.000 0.451 222 E N 0.104 120.346 120.200 0.071 0.000 2.450 222 E HA 0.714 5.064 4.350 0.001 0.000 0.272 222 E C -1.245 175.401 176.600 0.076 0.000 0.967 222 E CA -0.847 55.598 56.400 0.076 0.000 0.818 222 E CB 1.524 31.291 29.700 0.111 0.000 1.401 222 E HN 0.150 nan 8.360 nan 0.000 0.450 223 D N 1.720 122.162 120.400 0.069 0.000 2.479 223 D HA 0.161 4.801 4.640 0.001 0.000 0.246 223 D C -0.021 176.318 176.300 0.066 0.000 1.336 223 D CA -0.343 53.694 54.000 0.063 0.000 0.967 223 D CB 1.685 42.506 40.800 0.035 0.000 1.275 223 D HN 0.281 nan 8.370 nan 0.000 0.577 224 Q N 0.561 120.412 119.800 0.086 0.000 2.019 224 Q HA 0.038 4.378 4.340 0.001 0.000 0.195 224 Q C 0.845 176.871 176.000 0.043 0.000 0.981 224 Q CA 0.995 56.840 55.803 0.071 0.000 0.832 224 Q CB -0.144 28.647 28.738 0.088 0.000 0.902 224 Q HN 0.585 nan 8.270 nan 0.000 0.461 225 T N -0.065 114.514 114.554 0.042 0.000 12.788 225 T HA -0.197 4.154 4.350 0.001 0.000 0.415 225 T C 1.355 176.059 174.700 0.007 0.000 1.469 225 T CA 1.822 63.934 62.100 0.021 0.000 2.411 225 T CB -1.125 67.751 68.868 0.014 0.000 2.796 225 T HN 0.236 nan 8.240 nan 0.000 0.707 226 Q N 0.748 120.551 119.800 0.006 0.000 2.302 226 Q HA 0.137 4.477 4.340 0.001 0.000 0.202 226 Q C 1.188 177.178 176.000 -0.017 0.000 0.936 226 Q CA 0.994 56.794 55.803 -0.005 0.000 0.886 226 Q CB 0.096 28.833 28.738 -0.002 0.000 0.986 226 Q HN 0.626 nan 8.270 nan 0.000 0.487 227 D N 0.640 121.029 120.400 -0.018 0.000 2.349 227 D HA 0.077 4.717 4.640 0.001 0.000 0.214 227 D C -0.196 176.041 176.300 -0.106 0.000 1.063 227 D CA 0.346 54.315 54.000 -0.052 0.000 0.847 227 D CB 0.852 41.631 40.800 -0.035 0.000 0.933 227 D HN -0.001 nan 8.370 nan 0.000 0.513 228 T N 1.075 115.589 114.554 -0.067 0.000 2.841 228 T HA 0.225 4.575 4.350 0.001 0.000 0.285 228 T C -0.234 174.453 174.700 -0.021 0.000 0.991 228 T CA -0.874 61.176 62.100 -0.082 0.000 0.966 228 T CB 2.224 71.107 68.868 0.024 0.000 0.962 228 T HN 0.033 nan 8.240 nan 0.000 0.438 229 E N 3.431 123.631 120.200 0.000 0.000 2.152 229 E HA 0.502 4.853 4.350 0.001 0.000 0.285 229 E C -0.833 175.763 176.600 -0.007 0.000 1.043 229 E CA -0.816 55.602 56.400 0.030 0.000 0.839 229 E CB 0.863 30.618 29.700 0.093 0.000 1.069 229 E HN 0.207 nan 8.360 nan 0.000 0.399 230 L N 4.001 125.140 121.223 -0.139 0.000 2.334 230 L HA 0.514 4.854 4.340 0.001 0.000 0.272 230 L C -1.017 175.563 176.870 -0.485 0.000 1.020 230 L CA -0.975 53.694 54.840 -0.284 0.000 0.812 230 L CB 2.063 44.035 42.059 -0.146 0.000 1.264 230 L HN 0.569 nan 8.230 nan 0.000 0.439 231 V N 2.523 122.023 119.914 -0.689 0.000 2.823 231 V HA 0.444 4.564 4.120 0.001 0.000 0.312 231 V C -0.259 175.609 176.094 -0.376 0.000 1.072 231 V CA -0.896 61.014 62.300 -0.649 0.000 0.937 231 V CB 1.858 32.996 31.823 -1.142 0.000 1.013 231 V HN 0.800 nan 8.190 nan 0.000 0.430 232 E N 0.914 120.975 120.200 -0.231 0.000 2.374 232 E HA 0.258 4.608 4.350 0.001 0.000 0.260 232 E C -0.601 175.959 176.600 -0.067 0.000 1.101 232 E CA -0.355 55.972 56.400 -0.121 0.000 0.907 232 E CB 1.050 30.703 29.700 -0.078 0.000 1.014 232 E HN 0.724 nan 8.360 nan 0.000 0.427 233 T N 4.234 118.789 114.554 0.000 0.000 2.794 233 T HA 0.191 4.541 4.350 0.001 0.000 0.296 233 T C 0.019 174.797 174.700 0.131 0.000 0.949 233 T CA -0.426 61.727 62.100 0.089 0.000 1.101 233 T CB 0.323 69.270 68.868 0.131 0.000 0.905 233 T HN 0.357 nan 8.240 nan 0.000 0.516 234 R N 3.644 124.226 120.500 0.137 0.000 2.919 234 R HA 0.650 4.990 4.340 0.001 0.000 0.260 234 R C -3.288 173.015 176.300 0.006 0.000 1.067 234 R CA -2.480 53.671 56.100 0.085 0.000 1.003 234 R CB 0.601 30.923 30.300 0.037 0.000 1.192 234 R HN 0.266 nan 8.270 nan 0.000 0.488 235 P HA 0.238 nan 4.420 nan 0.000 0.282 235 P C -0.371 176.731 177.300 -0.329 0.000 1.259 235 P CA -0.441 62.312 63.100 -0.580 0.000 0.826 235 P CB 1.410 32.801 31.700 -0.514 0.000 1.064 236 A N 1.003 123.606 122.820 -0.361 0.000 2.275 236 A HA 0.433 4.753 4.320 0.001 0.000 0.212 236 A C 1.565 179.055 177.584 -0.156 0.000 1.201 236 A CA 0.857 52.779 52.037 -0.192 0.000 0.843 236 A CB -1.214 17.692 19.000 -0.157 0.000 0.873 236 A HN 0.706 nan 8.150 nan 0.000 0.492 237 G N 0.725 109.409 108.800 -0.193 0.000 2.253 237 G HA2 -0.311 3.649 3.960 0.001 0.000 0.251 237 G HA3 -0.311 3.649 3.960 0.001 0.000 0.251 237 G C 0.127 174.956 174.900 -0.119 0.000 0.998 237 G CA 0.598 45.618 45.100 -0.135 0.000 0.621 237 G HN 0.930 nan 8.290 nan 0.000 0.524 238 D N -0.927 119.398 120.400 -0.125 0.000 3.068 238 D HA 0.505 5.146 4.640 0.001 0.000 0.327 238 D C 1.169 177.406 176.300 -0.105 0.000 1.361 238 D CA -0.246 53.697 54.000 -0.094 0.000 0.877 238 D CB 0.297 41.058 40.800 -0.066 0.000 1.088 238 D HN 0.364 nan 8.370 nan 0.000 0.489 239 R N -0.545 119.874 120.500 -0.135 0.000 3.872 239 R HA -0.209 4.131 4.340 0.001 0.000 0.377 239 R C 0.046 176.304 176.300 -0.071 0.000 0.628 239 R CA 2.025 58.056 56.100 -0.114 0.000 1.612 239 R CB -2.416 27.800 30.300 -0.140 0.000 2.008 239 R HN 0.555 nan 8.270 nan 0.000 0.414 240 T N -1.522 112.976 114.554 -0.093 0.000 2.788 240 T HA 0.604 4.955 4.350 0.001 0.000 0.287 240 T C 0.498 175.024 174.700 -0.291 0.000 1.007 240 T CA -0.276 61.829 62.100 0.007 0.000 1.005 240 T CB 0.823 69.684 68.868 -0.011 0.000 1.012 240 T HN 0.172 nan 8.240 nan 0.000 0.530 241 F N -0.480 119.243 119.950 -0.379 0.000 2.640 241 F HA 0.587 5.115 4.527 0.001 0.000 0.324 241 F C 0.403 175.744 175.800 -0.765 0.000 1.077 241 F CA -1.107 56.575 58.000 -0.529 0.000 0.965 241 F CB 2.432 41.108 39.000 -0.541 0.000 1.351 241 F HN 0.569 nan 8.300 nan 0.000 0.487 242 Q N 0.875 120.581 119.800 -0.156 0.000 2.501 242 Q HA 0.647 4.987 4.340 0.001 0.000 0.288 242 Q C -1.602 174.574 176.000 0.293 0.000 1.051 242 Q CA -1.368 54.493 55.803 0.096 0.000 0.788 242 Q CB 3.862 32.693 28.738 0.156 0.000 1.469 242 Q HN 0.518 nan 8.270 nan 0.000 0.416 243 K N 1.116 121.757 120.400 0.401 0.000 2.653 243 K HA 0.354 4.675 4.320 0.001 0.000 0.274 243 K C -2.211 174.544 176.600 0.259 0.000 0.974 243 K CA -0.561 55.871 56.287 0.242 0.000 0.868 243 K CB 1.686 34.310 32.500 0.206 0.000 1.408 243 K HN 0.769 nan 8.250 nan 0.000 0.397 244 W N 2.003 123.292 121.300 -0.018 0.000 3.256 244 W HA 0.790 5.450 4.660 0.001 0.000 0.324 244 W C -1.757 174.665 176.519 -0.163 0.000 1.196 244 W CA -0.835 56.383 57.345 -0.212 0.000 1.206 244 W CB 1.113 30.154 29.460 -0.698 0.000 1.385 244 W HN 0.684 nan 8.180 nan 0.000 0.522 245 A N 2.064 125.080 122.820 0.327 0.000 2.313 245 A HA 1.044 5.365 4.320 0.001 0.000 0.323 245 A C -0.976 177.034 177.584 0.710 0.000 1.133 245 A CA -0.347 51.958 52.037 0.446 0.000 0.847 245 A CB 1.465 20.671 19.000 0.343 0.000 1.308 245 A HN 1.648 nan 8.150 nan 0.000 0.475 246 A N -0.968 122.167 122.820 0.525 0.000 2.586 246 A HA 0.730 5.050 4.320 0.001 0.000 0.290 246 A C -1.129 176.159 177.584 -0.495 0.000 1.086 246 A CA 0.129 52.205 52.037 0.066 0.000 0.665 246 A CB 0.844 19.746 19.000 -0.163 0.000 1.279 246 A HN 2.264 nan 8.150 nan 0.000 0.423 247 V N -1.545 117.906 119.914 -0.772 0.000 2.733 247 V HA 0.770 4.890 4.120 0.001 0.000 0.306 247 V C -0.546 175.257 176.094 -0.486 0.000 1.084 247 V CA -0.464 61.365 62.300 -0.784 0.000 0.905 247 V CB 1.209 32.246 31.823 -1.311 0.000 1.010 247 V HN 1.188 nan 8.190 nan 0.000 0.424 248 V N 3.163 122.891 119.914 -0.311 0.000 3.172 248 V HA 0.190 4.310 4.120 0.001 0.000 0.343 248 V C 0.740 176.759 176.094 -0.126 0.000 1.429 248 V CA 0.357 62.542 62.300 -0.191 0.000 1.149 248 V CB 0.620 32.364 31.823 -0.132 0.000 1.106 248 V HN 1.103 nan 8.190 nan 0.000 0.526 249 V N -0.951 118.867 119.914 -0.159 0.000 2.953 249 V HA 0.096 4.217 4.120 0.001 0.000 0.304 249 V C -0.721 175.339 176.094 -0.056 0.000 1.138 249 V CA -0.083 62.157 62.300 -0.100 0.000 1.266 249 V CB 0.105 31.868 31.823 -0.100 0.000 0.923 249 V HN 0.289 nan 8.190 nan 0.000 0.505 250 P HA -0.030 nan 4.420 nan 0.000 0.223 250 P C 0.532 177.733 177.300 -0.164 0.000 1.144 250 P CA 1.565 64.558 63.100 -0.177 0.000 0.783 250 P CB -0.102 31.432 31.700 -0.276 0.000 0.771 251 S N -0.651 115.007 115.700 -0.071 0.000 2.462 251 S HA 0.664 5.135 4.470 0.001 0.000 0.294 251 S C 0.168 174.791 174.600 0.038 0.000 1.144 251 S CA -0.536 57.651 58.200 -0.021 0.000 1.088 251 S CB 1.418 64.612 63.200 -0.010 0.000 1.009 251 S HN 0.069 nan 8.310 nan 0.000 0.484 252 G N 1.863 110.696 108.800 0.055 0.000 2.845 252 G HA2 0.502 4.462 3.960 0.001 0.000 0.282 252 G HA3 0.502 4.462 3.960 0.001 0.000 0.282 252 G C -0.515 174.439 174.900 0.091 0.000 1.546 252 G CA -0.689 44.465 45.100 0.090 0.000 1.089 252 G HN 0.617 nan 8.290 nan 0.000 0.558 253 E N 1.420 121.681 120.200 0.101 0.000 2.419 253 E HA 0.315 4.666 4.350 0.001 0.000 0.190 253 E C 1.057 177.725 176.600 0.113 0.000 1.040 253 E CA -0.114 56.332 56.400 0.076 0.000 0.900 253 E CB 0.319 30.040 29.700 0.033 0.000 1.054 253 E HN 0.660 nan 8.360 nan 0.000 0.462 254 E N -0.334 119.982 120.200 0.193 0.000 3.867 254 E HA -0.254 4.097 4.350 0.001 0.000 0.227 254 E C -0.180 176.640 176.600 0.367 0.000 1.216 254 E CA 1.896 58.479 56.400 0.305 0.000 2.109 254 E CB -0.865 28.945 29.700 0.184 0.000 1.809 254 E HN 0.138 nan 8.360 nan 0.000 0.324 255 Q N 1.287 121.160 119.800 0.122 0.000 2.571 255 Q HA 0.436 4.776 4.340 0.001 0.000 0.222 255 Q C -0.460 175.576 176.000 0.060 0.000 1.167 255 Q CA 0.271 56.085 55.803 0.019 0.000 0.966 255 Q CB 0.717 29.364 28.738 -0.152 0.000 1.274 255 Q HN 0.470 nan 8.270 nan 0.000 0.552 256 R N -0.644 119.941 120.500 0.140 0.000 2.413 256 R HA 0.263 4.604 4.340 0.001 0.000 0.245 256 R C -1.459 174.825 176.300 -0.028 0.000 0.978 256 R CA -0.326 55.787 56.100 0.021 0.000 1.112 256 R CB -0.901 29.353 30.300 -0.077 0.000 1.342 256 R HN 0.082 nan 8.270 nan 0.000 0.704 257 Y N -0.285 120.159 120.300 0.241 0.000 2.524 257 Y HA 0.787 5.337 4.550 0.000 0.000 0.347 257 Y C -0.208 175.853 175.900 0.268 0.000 1.005 257 Y CA -0.993 57.293 58.100 0.309 0.000 1.025 257 Y CB 2.798 41.528 38.460 0.450 0.000 1.275 257 Y HN 0.187 nan 8.280 nan 0.000 0.460 258 T N 0.962 115.813 114.554 0.495 0.000 2.907 258 T HA 0.524 4.874 4.350 0.001 0.000 0.292 258 T C -1.641 173.033 174.700 -0.045 0.000 1.043 258 T CA -0.443 61.765 62.100 0.180 0.000 1.003 258 T CB 0.848 69.809 68.868 0.154 0.000 1.084 258 T HN 0.777 nan 8.240 nan 0.000 0.483 259 c N 5.496 123.901 118.600 -0.325 0.000 2.978 259 c HA 0.430 5.000 4.570 0.001 0.000 0.274 259 c C -0.245 173.649 174.090 -0.327 0.000 1.087 259 c CA -0.668 55.302 56.329 -0.599 0.000 1.453 259 c CB -1.378 40.429 42.510 -1.172 0.000 1.838 259 c HN 0.993 nan 8.230 nan 0.000 0.470 260 H N 2.759 121.720 119.070 -0.183 0.000 3.289 260 H HA 0.157 4.713 4.556 0.001 0.000 0.248 260 H C 0.101 175.358 175.328 -0.118 0.000 1.175 260 H CA 1.202 57.185 56.048 -0.108 0.000 1.496 260 H CB 0.994 30.724 29.762 -0.054 0.000 1.571 260 H HN 0.559 nan 8.280 nan 0.000 0.495 261 V N 6.943 126.821 119.914 -0.060 0.000 2.334 261 V HA 0.215 4.335 4.120 0.001 0.000 0.281 261 V C -0.326 175.752 176.094 -0.027 0.000 1.016 261 V CA -0.586 61.675 62.300 -0.065 0.000 0.832 261 V CB 1.315 33.073 31.823 -0.109 0.000 0.999 261 V HN 0.755 nan 8.190 nan 0.000 0.439 262 Q N 6.141 125.935 119.800 -0.010 0.000 2.309 262 Q HA 0.600 4.941 4.340 0.001 0.000 0.264 262 Q C -1.200 174.818 176.000 0.030 0.000 1.008 262 Q CA -0.760 55.051 55.803 0.014 0.000 0.853 262 Q CB 2.606 31.359 28.738 0.026 0.000 1.314 262 Q HN 0.941 nan 8.270 nan 0.000 0.448 263 H N 0.777 119.788 119.070 -0.098 0.000 3.064 263 H HA 0.049 4.605 4.556 0.001 0.000 0.352 263 H C -0.208 175.076 175.328 -0.072 0.000 1.260 263 H CA -0.287 55.685 56.048 -0.127 0.000 1.160 263 H CB 2.092 31.725 29.762 -0.215 0.000 1.879 263 H HN 0.973 nan 8.280 nan 0.000 0.544 264 E N 1.978 121.908 120.200 -0.450 0.000 2.510 264 E HA -0.017 4.333 4.350 0.001 0.000 0.202 264 E C 0.793 177.101 176.600 -0.487 0.000 1.072 264 E CA 0.773 56.944 56.400 -0.382 0.000 0.883 264 E CB -0.022 29.539 29.700 -0.232 0.000 0.818 264 E HN 0.629 nan 8.360 nan 0.000 0.548 265 G N 1.132 109.453 108.800 -0.799 0.000 3.337 265 G HA2 0.275 4.236 3.960 0.001 0.000 0.246 265 G HA3 0.275 4.236 3.960 0.001 0.000 0.246 265 G C 0.142 174.964 174.900 -0.128 0.000 1.131 265 G CA -0.373 44.510 45.100 -0.363 0.000 0.773 265 G HN 0.061 nan 8.290 nan 0.000 0.544 266 L N -0.172 120.977 121.223 -0.123 0.000 2.362 266 L HA 0.384 4.725 4.340 0.001 0.000 0.271 266 L C -1.714 175.136 176.870 -0.034 0.000 1.002 266 L CA -1.976 52.841 54.840 -0.039 0.000 0.818 266 L CB 2.542 44.593 42.059 -0.013 0.000 1.298 266 L HN -0.167 nan 8.230 nan 0.000 0.420 267 P HA 0.008 nan 4.420 nan 0.000 0.236 267 P C -0.926 176.373 177.300 -0.001 0.000 1.177 267 P CA 0.631 63.726 63.100 -0.007 0.000 0.773 267 P CB 0.180 31.881 31.700 0.002 0.000 0.878 268 K N -2.810 117.592 120.400 0.004 0.000 2.610 268 K HA 0.471 4.791 4.320 0.001 0.000 0.278 268 K C -3.413 173.203 176.600 0.026 0.000 0.964 268 K CA -2.106 54.191 56.287 0.016 0.000 0.859 268 K CB 0.213 32.726 32.500 0.022 0.000 1.434 268 K HN -0.412 nan 8.250 nan 0.000 0.410 269 P HA 0.016 nan 4.420 nan 0.000 0.263 269 P C -0.745 176.587 177.300 0.053 0.000 1.195 269 P CA -0.033 63.124 63.100 0.094 0.000 0.762 269 P CB 0.378 32.190 31.700 0.187 0.000 0.799 270 L N 3.611 124.823 121.223 -0.018 0.000 2.331 270 L HA 0.218 4.558 4.340 0.001 0.000 0.278 270 L C 0.686 177.358 176.870 -0.330 0.000 1.106 270 L CA -0.013 54.761 54.840 -0.109 0.000 0.824 270 L CB 0.515 42.533 42.059 -0.069 0.000 1.142 270 L HN 0.424 nan 8.230 nan 0.000 0.443 271 T N 2.477 116.822 114.554 -0.349 0.000 2.829 271 T HA 0.658 5.008 4.350 0.001 0.000 0.282 271 T C -0.499 174.090 174.700 -0.186 0.000 0.990 271 T CA -0.852 60.990 62.100 -0.430 0.000 1.028 271 T CB 1.413 70.090 68.868 -0.318 0.000 0.951 271 T HN 0.326 nan 8.240 nan 0.000 0.460 272 L N 0.302 121.435 121.223 -0.150 0.000 2.381 272 L HA 0.922 5.263 4.340 0.001 0.000 0.268 272 L C -0.465 176.442 176.870 0.062 0.000 0.997 272 L CA -1.278 53.539 54.840 -0.038 0.000 0.818 272 L CB 1.843 43.871 42.059 -0.052 0.000 1.310 272 L HN 0.681 nan 8.230 nan 0.000 0.416 273 R N 1.643 122.228 120.500 0.142 0.000 2.535 273 R HA 0.450 4.791 4.340 0.001 0.000 0.274 273 R C -1.953 174.523 176.300 0.294 0.000 1.090 273 R CA -0.564 55.684 56.100 0.246 0.000 0.930 273 R CB 2.004 32.393 30.300 0.149 0.000 1.223 273 R HN 0.931 nan 8.270 nan 0.000 0.441 274 W N 2.683 124.064 121.300 0.134 0.000 2.448 274 W HA 0.643 5.304 4.660 0.001 0.000 0.339 274 W C -0.913 175.676 176.519 0.117 0.000 1.124 274 W CA -0.496 56.931 57.345 0.137 0.000 1.262 274 W CB 1.093 30.664 29.460 0.186 0.000 1.251 274 W HN 0.295 nan 8.180 nan 0.000 0.597 275 E N 4.375 124.406 120.200 -0.281 0.000 2.210 275 E HA 0.393 4.743 4.350 0.001 0.000 0.266 275 E C -1.746 174.751 176.600 -0.172 0.000 0.883 275 E CA -1.784 54.357 56.400 -0.432 0.000 0.761 275 E CB 1.131 30.717 29.700 -0.190 0.000 1.156 275 E HN 0.345 nan 8.360 nan 0.000 0.412 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.172 63.100 0.120 0.000 0.800 276 P CB 0.000 31.753 31.700 0.088 0.000 0.726