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 1hhi_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 -0.000 0.000 0.244 1 G C 0.000 174.823 174.900 -0.128 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 2 S N 0.568 116.151 115.700 -0.195 0.000 2.565 2 S HA 0.676 5.146 4.470 -0.000 0.000 0.276 2 S C -0.190 174.165 174.600 -0.408 0.000 1.326 2 S CA -0.419 57.688 58.200 -0.154 0.000 1.045 2 S CB 0.802 63.955 63.200 -0.078 0.000 0.918 2 S HN 0.661 nan 8.310 nan 0.000 0.505 3 H N 0.745 119.828 119.070 0.023 0.000 2.834 3 H HA 0.707 5.263 4.556 0.000 0.000 0.369 3 H C -0.585 174.745 175.328 0.004 0.000 1.174 3 H CA -0.701 55.343 56.048 -0.008 0.000 1.165 3 H CB 2.091 31.800 29.762 -0.089 0.000 1.820 3 H HN 0.878 nan 8.280 nan 0.000 0.558 4 S N 0.983 116.775 115.700 0.153 0.000 2.540 4 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 4 S C -0.664 174.028 174.600 0.154 0.000 1.123 4 S CA -0.958 57.319 58.200 0.127 0.000 0.907 4 S CB 2.387 65.632 63.200 0.075 0.000 1.081 4 S HN 0.596 nan 8.310 nan 0.000 0.476 5 M N 3.239 122.945 119.600 0.176 0.000 2.227 5 M HA 0.605 5.085 4.480 -0.000 0.000 0.335 5 M C -1.214 175.172 176.300 0.143 0.000 1.053 5 M CA -0.345 55.081 55.300 0.210 0.000 0.973 5 M CB 1.031 33.809 32.600 0.296 0.000 1.623 5 M HN 0.718 nan 8.290 nan 0.000 0.434 6 R N 3.773 124.268 120.500 -0.009 0.000 2.686 6 R HA 0.450 4.790 4.340 -0.000 0.000 0.283 6 R C -2.016 173.870 176.300 -0.690 0.000 0.978 6 R CA -0.601 55.321 56.100 -0.296 0.000 0.897 6 R CB 1.852 31.855 30.300 -0.495 0.000 1.192 6 R HN 0.698 nan 8.270 nan 0.000 0.457 7 Y N 1.291 121.124 120.300 -0.777 0.000 2.364 7 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 7 Y C -0.400 174.715 175.900 -1.308 0.000 0.975 7 Y CA -0.526 56.992 58.100 -0.969 0.000 1.089 7 Y CB 1.529 39.433 38.460 -0.927 0.000 1.192 7 Y HN 0.363 nan 8.280 nan 0.000 0.454 8 F N 3.804 123.369 119.950 -0.641 0.000 2.493 8 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 8 F C -1.146 174.228 175.800 -0.710 0.000 1.126 8 F CA -1.178 56.535 58.000 -0.479 0.000 0.937 8 F CB 1.102 39.954 39.000 -0.246 0.000 1.146 8 F HN 0.191 nan 8.300 nan 0.000 0.442 9 F N 0.370 120.368 119.950 0.080 0.000 2.565 9 F HA 0.684 5.211 4.527 -0.000 0.000 0.313 9 F C -0.232 175.509 175.800 -0.098 0.000 1.091 9 F CA -0.903 57.031 58.000 -0.110 0.000 0.915 9 F CB 2.553 41.545 39.000 -0.013 0.000 1.208 9 F HN 0.210 nan 8.300 nan 0.000 0.453 10 T N 1.197 115.719 114.554 -0.052 0.000 2.879 10 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 10 T C -0.818 173.926 174.700 0.074 0.000 0.993 10 T CA -0.743 61.378 62.100 0.034 0.000 0.975 10 T CB 1.660 70.526 68.868 -0.003 0.000 0.981 10 T HN 0.466 nan 8.240 nan 0.000 0.439 11 S N 2.087 117.912 115.700 0.208 0.000 2.454 11 S HA 0.707 5.177 4.470 -0.000 0.000 0.306 11 S C -0.511 174.215 174.600 0.211 0.000 1.100 11 S CA -0.603 57.763 58.200 0.276 0.000 1.087 11 S CB 0.937 64.355 63.200 0.364 0.000 1.019 11 S HN 0.514 nan 8.310 nan 0.000 0.480 12 V N 3.779 123.792 119.914 0.165 0.000 2.483 12 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 12 V C 0.059 176.227 176.094 0.123 0.000 1.027 12 V CA -0.990 61.383 62.300 0.122 0.000 0.855 12 V CB 1.798 33.662 31.823 0.068 0.000 0.995 12 V HN 0.953 nan 8.190 nan 0.000 0.424 13 S N 4.874 120.655 115.700 0.136 0.000 2.564 13 S HA 0.483 4.952 4.470 -0.000 0.000 0.278 13 S C 0.053 174.704 174.600 0.084 0.000 1.333 13 S CA -0.663 57.611 58.200 0.124 0.000 1.048 13 S CB 0.663 63.959 63.200 0.161 0.000 0.900 13 S HN 0.700 nan 8.310 nan 0.000 0.505 14 R N 1.800 122.342 120.500 0.070 0.000 2.724 14 R HA 0.293 4.632 4.340 -0.000 0.000 0.284 14 R C -2.924 173.404 176.300 0.046 0.000 1.481 14 R CA -1.806 54.323 56.100 0.048 0.000 1.652 14 R CB 0.555 30.879 30.300 0.040 0.000 1.175 14 R HN 0.482 nan 8.270 nan 0.000 0.613 15 P HA 0.012 nan 4.420 nan 0.000 0.266 15 P C 0.897 178.218 177.300 0.035 0.000 1.215 15 P CA 0.931 64.061 63.100 0.050 0.000 0.763 15 P CB 1.094 32.831 31.700 0.061 0.000 0.806 16 G N 4.281 113.100 108.800 0.031 0.000 2.729 16 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 16 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 16 G C 0.472 175.385 174.900 0.022 0.000 1.252 16 G CA -0.091 45.024 45.100 0.024 0.000 0.751 16 G HN 0.650 nan 8.290 nan 0.000 0.527 17 R N 1.486 121.999 120.500 0.022 0.000 4.031 17 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 17 R C 1.088 177.402 176.300 0.024 0.000 1.668 17 R CA 0.621 56.732 56.100 0.019 0.000 1.432 17 R CB -0.210 30.099 30.300 0.015 0.000 1.374 17 R HN 1.966 nan 8.270 nan 0.000 0.681 18 G N 1.324 110.140 108.800 0.026 0.000 2.568 18 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.222 18 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.222 18 G C -0.849 174.074 174.900 0.039 0.000 1.321 18 G CA -0.445 44.673 45.100 0.030 0.000 0.893 18 G HN 0.435 nan 8.290 nan 0.000 0.569 19 E N 2.287 122.512 120.200 0.042 0.000 2.418 19 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 19 E C -1.373 175.267 176.600 0.067 0.000 1.070 19 E CA -0.511 55.922 56.400 0.054 0.000 0.931 19 E CB 0.444 30.177 29.700 0.055 0.000 0.954 19 E HN 0.423 nan 8.360 nan 0.000 0.439 20 P HA 0.046 nan 4.420 nan 0.000 0.271 20 P C -0.767 176.607 177.300 0.123 0.000 1.233 20 P CA -0.205 62.960 63.100 0.108 0.000 0.789 20 P CB 0.511 32.292 31.700 0.135 0.000 0.951 21 R N 1.097 121.670 120.500 0.122 0.000 2.254 21 R HA 0.465 4.805 4.340 -0.000 0.000 0.318 21 R C -1.434 174.989 176.300 0.206 0.000 1.031 21 R CA -0.477 55.695 56.100 0.119 0.000 0.905 21 R CB -0.736 29.600 30.300 0.060 0.000 1.050 21 R HN 0.396 nan 8.270 nan 0.000 0.456 22 F N 6.398 126.383 119.950 0.058 0.000 2.493 22 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 22 F C -1.192 174.658 175.800 0.084 0.000 1.126 22 F CA -1.111 56.948 58.000 0.098 0.000 0.937 22 F CB 1.093 40.200 39.000 0.179 0.000 1.146 22 F HN 0.319 nan 8.300 nan 0.000 0.442 23 I N 5.618 125.879 120.570 -0.515 0.000 2.466 23 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 23 I C -0.625 175.131 176.117 -0.602 0.000 1.026 23 I CA -0.816 60.248 61.300 -0.393 0.000 1.078 23 I CB 1.231 39.099 38.000 -0.219 0.000 1.249 23 I HN 0.730 nan 8.210 nan 0.000 0.429 24 A N 6.528 129.134 122.820 -0.356 0.000 2.342 24 A HA 0.886 5.206 4.320 -0.000 0.000 0.323 24 A C -0.436 177.043 177.584 -0.175 0.000 1.125 24 A CA -0.503 51.391 52.037 -0.238 0.000 0.785 24 A CB 1.823 20.928 19.000 0.174 0.000 1.221 24 A HN 0.630 nan 8.150 nan 0.000 0.463 25 V N -0.777 118.994 119.914 -0.238 0.000 3.102 25 V HA 1.033 5.153 4.120 -0.000 0.000 0.312 25 V C 0.044 175.980 176.094 -0.262 0.000 1.135 25 V CA -0.250 61.941 62.300 -0.181 0.000 1.022 25 V CB 1.562 33.349 31.823 -0.060 0.000 1.056 25 V HN 1.600 nan 8.190 nan 0.000 0.436 26 G N 0.092 108.587 108.800 -0.509 0.000 2.682 26 G HA2 0.713 4.673 3.960 -0.000 0.000 0.300 26 G HA3 0.713 4.673 3.960 -0.000 0.000 0.300 26 G C -2.336 172.143 174.900 -0.701 0.000 1.391 26 G CA -0.618 43.924 45.100 -0.930 0.000 0.990 26 G HN 0.709 nan 8.290 nan 0.000 0.501 27 Y N 0.248 120.419 120.300 -0.215 0.000 2.457 27 Y HA 0.521 5.071 4.550 -0.000 0.000 0.343 27 Y C -0.178 175.944 175.900 0.369 0.000 0.994 27 Y CA -0.743 57.488 58.100 0.219 0.000 1.031 27 Y CB 2.901 41.508 38.460 0.245 0.000 1.246 27 Y HN 0.408 nan 8.280 nan 0.000 0.449 28 V N 4.627 124.868 119.914 0.544 0.000 2.398 28 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 28 V C 0.042 176.351 176.094 0.358 0.000 1.026 28 V CA -0.687 61.800 62.300 0.312 0.000 0.868 28 V CB 1.095 32.970 31.823 0.087 0.000 0.982 28 V HN 0.982 nan 8.190 nan 0.000 0.443 29 D N 3.190 123.764 120.400 0.291 0.000 3.750 29 D HA -0.258 4.382 4.640 -0.000 0.000 0.149 29 D C 0.561 177.057 176.300 0.327 0.000 0.867 29 D CA 2.049 56.201 54.000 0.253 0.000 1.010 29 D CB -0.194 40.764 40.800 0.263 0.000 0.462 29 D HN 0.732 nan 8.370 nan 0.000 0.436 30 D N 0.690 121.330 120.400 0.400 0.000 2.342 30 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 30 D C -0.159 176.564 176.300 0.705 0.000 1.101 30 D CA 0.419 54.708 54.000 0.482 0.000 0.837 30 D CB 0.262 41.290 40.800 0.380 0.000 0.938 30 D HN 0.074 nan 8.370 nan 0.000 0.508 31 T N 1.041 115.973 114.554 0.630 0.000 2.758 31 T HA 0.161 4.510 4.350 -0.000 0.000 0.285 31 T C 0.109 174.970 174.700 0.268 0.000 0.981 31 T CA -0.514 61.855 62.100 0.448 0.000 0.965 31 T CB 2.438 71.547 68.868 0.402 0.000 0.927 31 T HN -0.044 nan 8.240 nan 0.000 0.448 32 Q N 2.368 122.076 119.800 -0.153 0.000 2.314 32 Q HA 0.289 4.629 4.340 -0.000 0.000 0.258 32 Q C -0.224 175.644 176.000 -0.221 0.000 0.954 32 Q CA -0.209 55.185 55.803 -0.682 0.000 0.890 32 Q CB 0.337 28.606 28.738 -0.782 0.000 1.210 32 Q HN 0.824 nan 8.270 nan 0.000 0.410 33 F N 2.093 121.793 119.950 -0.418 0.000 2.834 33 F HA 0.309 4.836 4.527 -0.000 0.000 0.332 33 F C -0.397 175.192 175.800 -0.351 0.000 1.056 33 F CA -0.443 57.259 58.000 -0.497 0.000 1.178 33 F CB 0.181 38.715 39.000 -0.777 0.000 1.037 33 F HN 0.188 nan 8.300 nan 0.000 0.580 34 V N 0.342 119.826 119.914 -0.717 0.000 3.159 34 V HA 0.905 5.024 4.120 -0.000 0.000 0.308 34 V C -0.955 174.973 176.094 -0.277 0.000 1.190 34 V CA -1.249 60.831 62.300 -0.367 0.000 1.037 34 V CB 2.027 33.662 31.823 -0.313 0.000 1.060 34 V HN 0.577 nan 8.190 nan 0.000 0.437 35 R N 1.189 121.634 120.500 -0.092 0.000 2.692 35 R HA 0.822 5.162 4.340 -0.000 0.000 0.269 35 R C -2.195 174.169 176.300 0.107 0.000 1.030 35 R CA -0.602 55.466 56.100 -0.053 0.000 0.882 35 R CB 1.822 32.058 30.300 -0.107 0.000 1.250 35 R HN 1.013 nan 8.270 nan 0.000 0.465 36 F N 1.481 121.412 119.950 -0.031 0.000 2.569 36 F HA 0.554 5.081 4.527 -0.000 0.000 0.312 36 F C -1.662 174.141 175.800 0.005 0.000 1.109 36 F CA -0.882 57.138 58.000 0.034 0.000 0.919 36 F CB 2.389 41.471 39.000 0.137 0.000 1.211 36 F HN 0.751 nan 8.300 nan 0.000 0.446 37 D N 2.350 122.288 120.400 -0.770 0.000 2.629 37 D HA 0.239 4.879 4.640 -0.000 0.000 0.250 37 D C 0.562 176.386 176.300 -0.794 0.000 1.126 37 D CA -0.080 53.582 54.000 -0.562 0.000 0.852 37 D CB 2.242 42.855 40.800 -0.312 0.000 1.335 37 D HN 0.524 nan 8.370 nan 0.000 0.518 38 S N 2.610 118.071 115.700 -0.397 0.000 2.402 38 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 38 S C 0.898 175.418 174.600 -0.134 0.000 1.030 38 S CA 1.025 59.132 58.200 -0.155 0.000 1.003 38 S CB -0.047 63.222 63.200 0.115 0.000 0.813 38 S HN 0.483 nan 8.310 nan 0.000 0.477 39 D N 1.870 122.190 120.400 -0.135 0.000 2.328 39 D HA 0.503 5.142 4.640 -0.000 0.000 0.221 39 D C 0.451 176.690 176.300 -0.102 0.000 1.072 39 D CA 0.339 54.288 54.000 -0.085 0.000 0.850 39 D CB 0.320 41.085 40.800 -0.058 0.000 0.922 39 D HN 0.581 nan 8.370 nan 0.000 0.516 40 A N 0.174 122.897 122.820 -0.161 0.000 2.293 40 A HA 0.636 4.956 4.320 -0.000 0.000 0.302 40 A C 1.597 179.130 177.584 -0.086 0.000 1.119 40 A CA 0.058 52.017 52.037 -0.130 0.000 0.823 40 A CB 0.982 19.880 19.000 -0.170 0.000 1.097 40 A HN 0.089 nan 8.150 nan 0.000 0.491 41 A N 1.244 124.029 122.820 -0.058 0.000 1.903 41 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 41 A C 2.427 180.005 177.584 -0.011 0.000 1.191 41 A CA 3.055 55.074 52.037 -0.031 0.000 0.638 41 A CB -1.267 17.714 19.000 -0.031 0.000 0.823 41 A HN 1.718 nan 8.150 nan 0.000 0.451 42 S N -2.448 113.244 115.700 -0.013 0.000 2.387 42 S HA -0.095 4.374 4.470 -0.000 0.000 0.226 42 S C 0.838 175.486 174.600 0.079 0.000 1.026 42 S CA 1.048 59.260 58.200 0.020 0.000 0.972 42 S CB -0.239 62.965 63.200 0.007 0.000 0.814 42 S HN 0.575 nan 8.310 nan 0.000 0.477 43 Q N 0.510 120.384 119.800 0.123 0.000 2.468 43 Q HA -0.139 4.201 4.340 -0.000 0.000 0.289 43 Q C -0.536 175.697 176.000 0.388 0.000 1.299 43 Q CA 0.933 56.927 55.803 0.319 0.000 0.838 43 Q CB -1.607 27.262 28.738 0.219 0.000 1.195 43 Q HN 0.740 nan 8.270 nan 0.000 0.456 44 R N -0.577 120.141 120.500 0.364 0.000 2.837 44 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 44 R C -0.058 176.481 176.300 0.398 0.000 0.993 44 R CA -1.266 55.010 56.100 0.293 0.000 0.931 44 R CB 0.982 31.371 30.300 0.150 0.000 1.206 44 R HN 0.081 nan 8.270 nan 0.000 0.474 45 M N 1.780 121.580 119.600 0.333 0.000 2.200 45 M HA 0.126 4.606 4.480 -0.000 0.000 0.355 45 M C -0.794 175.668 176.300 0.269 0.000 1.283 45 M CA 0.908 56.425 55.300 0.362 0.000 1.124 45 M CB 0.517 33.324 32.600 0.345 0.000 1.625 45 M HN 0.390 nan 8.290 nan 0.000 0.463 46 E N 6.290 126.563 120.200 0.121 0.000 2.212 46 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 46 E C -2.521 173.968 176.600 -0.185 0.000 0.902 46 E CA -2.130 54.161 56.400 -0.183 0.000 0.779 46 E CB 1.293 30.912 29.700 -0.135 0.000 1.172 46 E HN 0.471 nan 8.360 nan 0.000 0.409 47 P HA 0.109 nan 4.420 nan 0.000 0.275 47 P C -0.243 176.957 177.300 -0.166 0.000 1.227 47 P CA -0.270 62.744 63.100 -0.144 0.000 0.781 47 P CB 0.919 32.475 31.700 -0.238 0.000 0.906 48 R N 0.836 121.229 120.500 -0.179 0.000 2.549 48 R HA 0.475 4.815 4.340 -0.000 0.000 0.344 48 R C 0.094 176.264 176.300 -0.217 0.000 0.979 48 R CA -0.302 55.680 56.100 -0.196 0.000 1.140 48 R CB 0.631 30.803 30.300 -0.213 0.000 1.377 48 R HN 0.529 nan 8.270 nan 0.000 0.541 49 A N 1.652 124.286 122.820 -0.309 0.000 2.393 49 A HA 0.570 4.890 4.320 -0.000 0.000 0.306 49 A C -2.048 175.300 177.584 -0.394 0.000 1.050 49 A CA -1.319 50.475 52.037 -0.404 0.000 0.724 49 A CB 1.942 20.442 19.000 -0.833 0.000 1.248 49 A HN -0.175 nan 8.150 nan 0.000 0.424 50 P HA -0.128 nan 4.420 nan 0.000 0.220 50 P C 1.149 178.426 177.300 -0.038 0.000 1.148 50 P CA 1.222 64.270 63.100 -0.087 0.000 0.803 50 P CB -0.095 31.602 31.700 -0.004 0.000 0.782 51 W N -0.455 120.842 121.300 -0.005 0.000 2.825 51 W HA 0.126 4.786 4.660 -0.000 0.000 0.243 51 W C 1.073 177.584 176.519 -0.012 0.000 1.293 51 W CA -0.236 57.101 57.345 -0.013 0.000 1.403 51 W CB -1.121 28.314 29.460 -0.041 0.000 1.134 51 W HN -0.110 nan 8.180 nan 0.000 0.666 52 I N 1.065 121.416 120.570 -0.364 0.000 4.070 52 I HA 0.047 4.217 4.170 -0.000 0.000 0.328 52 I C 2.155 178.344 176.117 0.120 0.000 1.298 52 I CA 0.523 61.678 61.300 -0.242 0.000 1.173 52 I CB -0.087 37.564 38.000 -0.582 0.000 1.051 52 I HN -0.185 nan 8.210 nan 0.000 0.409 53 E N 0.687 120.940 120.200 0.088 0.000 2.118 53 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 53 E C 1.149 177.871 176.600 0.203 0.000 0.992 53 E CA 1.374 57.852 56.400 0.130 0.000 0.804 53 E CB -0.152 29.550 29.700 0.002 0.000 0.741 53 E HN 0.683 nan 8.360 nan 0.000 0.458 54 Q N 1.006 120.899 119.800 0.154 0.000 2.244 54 Q HA 0.146 4.486 4.340 -0.000 0.000 0.239 54 Q C -0.048 176.046 176.000 0.157 0.000 0.890 54 Q CA -0.087 55.805 55.803 0.149 0.000 0.964 54 Q CB 0.307 29.109 28.738 0.106 0.000 1.076 54 Q HN -0.013 nan 8.270 nan 0.000 0.447 55 E N 1.050 121.369 120.200 0.198 0.000 2.369 55 E HA 0.260 4.610 4.350 -0.000 0.000 0.255 55 E C 0.266 177.005 176.600 0.232 0.000 1.172 55 E CA 0.094 56.530 56.400 0.060 0.000 0.932 55 E CB 0.806 30.251 29.700 -0.425 0.000 1.040 55 E HN 0.456 nan 8.360 nan 0.000 0.454 56 G N 0.722 109.639 108.800 0.195 0.000 2.599 56 G HA2 0.170 4.130 3.960 -0.000 0.000 0.264 56 G HA3 0.170 4.130 3.960 -0.000 0.000 0.264 56 G C -1.737 173.367 174.900 0.340 0.000 1.200 56 G CA -0.913 44.328 45.100 0.235 0.000 0.896 56 G HN 0.278 nan 8.290 nan 0.000 0.536 57 P HA -0.102 nan 4.420 nan 0.000 0.219 57 P C 1.379 178.828 177.300 0.247 0.000 1.146 57 P CA 0.980 64.255 63.100 0.291 0.000 0.808 57 P CB 0.348 32.161 31.700 0.188 0.000 0.779 58 E N -0.341 119.978 120.200 0.197 0.000 2.058 58 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 58 E C 2.049 178.732 176.600 0.139 0.000 0.997 58 E CA 1.415 57.907 56.400 0.154 0.000 0.801 58 E CB -1.369 28.418 29.700 0.146 0.000 0.746 58 E HN 0.239 nan 8.360 nan 0.000 0.450 59 Y N -0.770 119.536 120.300 0.010 0.000 2.114 59 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 59 Y C 1.963 177.716 175.900 -0.244 0.000 1.143 59 Y CA 2.372 60.377 58.100 -0.158 0.000 1.135 59 Y CB -0.629 37.601 38.460 -0.383 0.000 0.980 59 Y HN 0.120 nan 8.280 nan 0.000 0.499 60 W N 0.596 122.043 121.300 0.244 0.000 2.402 60 W HA -0.141 4.519 4.660 -0.000 0.000 0.286 60 W C 2.045 178.570 176.519 0.011 0.000 1.221 60 W CA 0.934 58.350 57.345 0.118 0.000 1.257 60 W CB -0.208 29.354 29.460 0.171 0.000 1.120 60 W HN 0.075 nan 8.180 nan 0.000 0.551 61 D N -0.762 119.756 120.400 0.196 0.000 2.149 61 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 61 D C 2.397 178.710 176.300 0.022 0.000 0.972 61 D CA 1.647 55.713 54.000 0.110 0.000 0.835 61 D CB -0.948 39.914 40.800 0.105 0.000 0.966 61 D HN 0.189 nan 8.370 nan 0.000 0.476 62 G N 0.757 109.539 108.800 -0.030 0.000 2.408 62 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 62 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 62 G C 1.583 176.388 174.900 -0.159 0.000 1.150 62 G CA 0.357 45.410 45.100 -0.078 0.000 0.776 62 G HN 0.094 nan 8.290 nan 0.000 0.542 63 E N 0.575 120.605 120.200 -0.283 0.000 2.072 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 63 E C 2.798 179.295 176.600 -0.171 0.000 0.985 63 E CA 1.166 57.372 56.400 -0.324 0.000 0.801 63 E CB -0.761 28.623 29.700 -0.525 0.000 0.750 63 E HN 0.312 nan 8.360 nan 0.000 0.452 64 T N 0.856 115.366 114.554 -0.073 0.000 2.746 64 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 64 T C 1.970 176.575 174.700 -0.158 0.000 1.039 64 T CA 1.414 63.471 62.100 -0.071 0.000 1.142 64 T CB -0.035 68.859 68.868 0.043 0.000 0.866 64 T HN 0.135 nan 8.240 nan 0.000 0.444 65 R N 1.044 121.483 120.500 -0.102 0.000 2.066 65 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 65 R C 2.335 178.570 176.300 -0.108 0.000 1.131 65 R CA 1.326 57.373 56.100 -0.089 0.000 0.955 65 R CB -0.015 30.256 30.300 -0.049 0.000 0.851 65 R HN 0.292 nan 8.270 nan 0.000 0.432 66 K N -0.084 120.247 120.400 -0.114 0.000 2.025 66 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 66 K C 2.021 178.542 176.600 -0.131 0.000 1.049 66 K CA 1.395 57.630 56.287 -0.087 0.000 0.933 66 K CB -0.389 32.045 32.500 -0.109 0.000 0.714 66 K HN 0.078 nan 8.250 nan 0.000 0.438 67 V N 1.920 121.663 119.914 -0.285 0.000 2.594 67 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 67 V C 1.895 177.778 176.094 -0.351 0.000 1.069 67 V CA 1.772 63.875 62.300 -0.328 0.000 1.082 67 V CB -0.231 31.429 31.823 -0.273 0.000 0.680 67 V HN 0.236 nan 8.190 nan 0.000 0.469 68 K N -0.596 119.566 120.400 -0.396 0.000 2.288 68 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 68 K C 2.111 178.588 176.600 -0.205 0.000 1.048 68 K CA 1.073 57.143 56.287 -0.361 0.000 0.956 68 K CB -0.211 32.126 32.500 -0.272 0.000 0.746 68 K HN 0.580 nan 8.250 nan 0.000 0.461 69 A N 0.245 122.993 122.820 -0.120 0.000 1.898 69 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 69 A C 1.531 179.061 177.584 -0.090 0.000 1.183 69 A CA 1.237 53.226 52.037 -0.080 0.000 0.622 69 A CB -0.595 18.380 19.000 -0.042 0.000 0.824 69 A HN 0.236 nan 8.150 nan 0.000 0.444 70 H N -0.287 118.636 119.070 -0.244 0.000 2.319 70 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 70 H C 2.613 177.677 175.328 -0.440 0.000 1.092 70 H CA 1.636 57.530 56.048 -0.257 0.000 1.302 70 H CB -0.456 29.162 29.762 -0.239 0.000 1.373 70 H HN 0.497 nan 8.280 nan 0.000 0.497 71 S N -0.357 114.918 115.700 -0.708 0.000 2.359 71 S HA -0.219 4.250 4.470 -0.000 0.000 0.224 71 S C 2.126 176.472 174.600 -0.425 0.000 1.035 71 S CA 1.311 58.818 58.200 -1.156 0.000 1.018 71 S CB -0.034 62.729 63.200 -0.728 0.000 0.876 71 S HN 0.336 nan 8.310 nan 0.000 0.448 72 Q N 0.493 120.153 119.800 -0.234 0.000 2.050 72 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 72 Q C 2.446 178.397 176.000 -0.082 0.000 0.980 72 Q CA 1.986 57.719 55.803 -0.117 0.000 0.840 72 Q CB -1.428 27.256 28.738 -0.090 0.000 0.898 72 Q HN 0.638 nan 8.270 nan 0.000 0.424 73 T N 0.235 114.733 114.554 -0.093 0.000 2.665 73 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 73 T C 1.527 176.210 174.700 -0.028 0.000 1.035 73 T CA 1.900 63.951 62.100 -0.081 0.000 1.151 73 T CB -0.369 68.416 68.868 -0.137 0.000 0.862 73 T HN 0.423 nan 8.240 nan 0.000 0.438 74 H N 1.001 120.033 119.070 -0.064 0.000 2.495 74 H HA 0.070 4.626 4.556 -0.000 0.000 0.287 74 H C 2.308 177.661 175.328 0.042 0.000 1.033 74 H CA 0.997 57.076 56.048 0.051 0.000 1.307 74 H CB -0.113 29.749 29.762 0.167 0.000 1.401 74 H HN 0.441 nan 8.280 nan 0.000 0.555 75 R N 0.074 120.643 120.500 0.115 0.000 2.299 75 R HA 0.052 4.391 4.340 -0.000 0.000 0.197 75 R C 1.190 177.506 176.300 0.027 0.000 0.971 75 R CA 0.607 56.754 56.100 0.080 0.000 1.030 75 R CB -0.201 30.130 30.300 0.052 0.000 0.932 75 R HN 0.116 nan 8.270 nan 0.000 0.477 76 V N 1.851 121.762 119.914 -0.005 0.000 2.488 76 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 76 V C 1.341 177.384 176.094 -0.086 0.000 1.046 76 V CA 1.770 64.041 62.300 -0.049 0.000 1.053 76 V CB -0.117 31.669 31.823 -0.061 0.000 0.679 76 V HN 0.299 nan 8.190 nan 0.000 0.458 77 D N 0.167 120.522 120.400 -0.075 0.000 2.144 77 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 77 D C 2.136 178.340 176.300 -0.160 0.000 0.978 77 D CA 1.001 54.912 54.000 -0.149 0.000 0.833 77 D CB -0.182 40.555 40.800 -0.104 0.000 0.961 77 D HN 0.320 nan 8.370 nan 0.000 0.470 78 L N 0.713 121.923 121.223 -0.022 0.000 2.079 78 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 78 L C 2.531 179.366 176.870 -0.059 0.000 1.081 78 L CA 1.510 56.366 54.840 0.027 0.000 0.752 78 L CB -0.586 41.549 42.059 0.127 0.000 0.896 78 L HN 0.104 nan 8.230 nan 0.000 0.433 79 G N -1.295 107.455 108.800 -0.083 0.000 2.394 79 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.214 79 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.214 79 G C 1.560 176.335 174.900 -0.210 0.000 1.176 79 G CA 1.084 46.120 45.100 -0.107 0.000 0.786 79 G HN 0.261 nan 8.290 nan 0.000 0.533 80 T N 1.560 115.926 114.554 -0.313 0.000 2.684 80 T HA -0.046 4.303 4.350 -0.000 0.000 0.267 80 T C 2.396 176.668 174.700 -0.713 0.000 1.036 80 T CA 0.911 62.674 62.100 -0.562 0.000 1.148 80 T CB -0.218 68.281 68.868 -0.614 0.000 0.863 80 T HN 0.116 nan 8.240 nan 0.000 0.436 81 L N 0.498 121.384 121.223 -0.562 0.000 2.141 81 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 81 L C 2.858 179.645 176.870 -0.138 0.000 1.094 81 L CA 1.027 55.600 54.840 -0.445 0.000 0.763 81 L CB -0.520 40.928 42.059 -1.018 0.000 0.908 81 L HN 0.193 nan 8.230 nan 0.000 0.437 82 R N 0.575 120.981 120.500 -0.157 0.000 2.081 82 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 82 R C 2.211 178.507 176.300 -0.006 0.000 1.131 82 R CA 1.513 57.591 56.100 -0.037 0.000 0.960 82 R CB -0.401 29.864 30.300 -0.059 0.000 0.856 82 R HN 0.333 nan 8.270 nan 0.000 0.436 83 G N 0.082 108.831 108.800 -0.086 0.000 2.433 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 83 G C 1.020 175.936 174.900 0.027 0.000 1.186 83 G CA 0.588 45.656 45.100 -0.053 0.000 0.779 83 G HN 0.298 nan 8.290 nan 0.000 0.543 84 Y N -0.134 120.068 120.300 -0.163 0.000 2.241 84 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 84 Y C 2.058 177.686 175.900 -0.453 0.000 1.166 84 Y CA 0.244 58.151 58.100 -0.323 0.000 1.203 84 Y CB -0.670 37.534 38.460 -0.426 0.000 0.977 84 Y HN 0.342 nan 8.280 nan 0.000 0.529 85 Y N -0.910 119.463 120.300 0.122 0.000 2.485 85 Y HA 0.154 4.704 4.550 -0.000 0.000 0.260 85 Y C 0.925 176.868 175.900 0.072 0.000 1.173 85 Y CA -0.423 57.740 58.100 0.106 0.000 1.252 85 Y CB -0.484 38.070 38.460 0.157 0.000 1.123 85 Y HN 0.054 nan 8.280 nan 0.000 0.524 86 N N 1.502 120.282 118.700 0.132 0.000 2.714 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 86 N C -0.664 174.904 175.510 0.097 0.000 1.014 86 N CA 0.388 53.491 53.050 0.088 0.000 0.735 86 N CB -0.440 38.086 38.487 0.066 0.000 0.924 86 N HN 0.477 nan 8.380 nan 0.000 0.540 87 Q N -0.385 119.476 119.800 0.101 0.000 2.256 87 Q HA 0.384 4.724 4.340 -0.000 0.000 0.232 87 Q C 0.284 176.324 176.000 0.067 0.000 0.965 87 Q CA -0.552 55.303 55.803 0.087 0.000 0.908 87 Q CB 1.265 30.023 28.738 0.034 0.000 1.209 87 Q HN 0.307 nan 8.270 nan 0.000 0.489 88 S N 0.005 115.757 115.700 0.087 0.000 2.585 88 S HA -0.038 4.432 4.470 -0.000 0.000 0.273 88 S C 0.750 175.397 174.600 0.079 0.000 1.339 88 S CA -0.208 58.037 58.200 0.075 0.000 1.028 88 S CB 0.883 64.130 63.200 0.079 0.000 0.906 88 S HN 0.730 nan 8.310 nan 0.000 0.528 89 E N 2.331 122.566 120.200 0.059 0.000 2.427 89 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 89 E C 1.681 178.325 176.600 0.073 0.000 1.028 89 E CA 0.832 57.267 56.400 0.059 0.000 0.864 89 E CB -0.260 29.463 29.700 0.039 0.000 0.813 89 E HN 0.735 nan 8.360 nan 0.000 0.514 90 A N 0.347 123.211 122.820 0.073 0.000 1.970 90 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 90 A C 1.490 179.123 177.584 0.082 0.000 1.170 90 A CA 0.761 52.837 52.037 0.065 0.000 0.645 90 A CB -0.375 18.655 19.000 0.050 0.000 0.816 90 A HN 0.276 nan 8.150 nan 0.000 0.447 91 G N -0.195 108.683 108.800 0.130 0.000 2.432 91 G HA2 0.402 4.362 3.960 -0.000 0.000 0.257 91 G HA3 0.402 4.362 3.960 -0.000 0.000 0.257 91 G C -0.006 174.962 174.900 0.112 0.000 1.238 91 G CA 0.274 45.440 45.100 0.109 0.000 0.838 91 G HN 0.219 nan 8.290 nan 0.000 0.547 92 S N 0.904 116.569 115.700 -0.059 0.000 2.528 92 S HA 0.403 4.873 4.470 -0.000 0.000 0.277 92 S C -0.242 174.137 174.600 -0.367 0.000 1.297 92 S CA -0.340 57.814 58.200 -0.076 0.000 1.052 92 S CB 0.114 63.272 63.200 -0.070 0.000 0.917 92 S HN 0.642 nan 8.310 nan 0.000 0.492 93 H N 0.928 120.000 119.070 0.002 0.000 2.907 93 H HA 0.586 5.142 4.556 -0.000 0.000 0.361 93 H C -0.630 174.690 175.328 -0.014 0.000 1.194 93 H CA -0.552 55.457 56.048 -0.064 0.000 1.152 93 H CB 2.048 31.813 29.762 0.005 0.000 1.867 93 H HN 0.504 nan 8.280 nan 0.000 0.561 94 T N 1.483 116.052 114.554 0.025 0.000 2.881 94 T HA 0.469 4.818 4.350 -0.000 0.000 0.290 94 T C -0.974 173.867 174.700 0.235 0.000 1.000 94 T CA -0.703 61.458 62.100 0.101 0.000 0.978 94 T CB 1.156 70.036 68.868 0.020 0.000 0.997 94 T HN 0.235 nan 8.240 nan 0.000 0.443 95 V N 3.403 123.522 119.914 0.342 0.000 2.581 95 V HA 0.594 4.713 4.120 -0.000 0.000 0.303 95 V C -0.389 175.929 176.094 0.373 0.000 1.041 95 V CA -0.844 61.720 62.300 0.440 0.000 0.907 95 V CB 1.906 34.044 31.823 0.525 0.000 0.994 95 V HN 0.830 nan 8.190 nan 0.000 0.442 96 Q N 2.722 122.743 119.800 0.368 0.000 2.397 96 Q HA 0.695 5.035 4.340 -0.000 0.000 0.275 96 Q C -0.930 175.245 176.000 0.292 0.000 1.090 96 Q CA -0.781 55.200 55.803 0.296 0.000 0.809 96 Q CB 3.414 32.283 28.738 0.219 0.000 1.362 96 Q HN 0.678 nan 8.270 nan 0.000 0.431 97 R N 2.027 122.693 120.500 0.276 0.000 2.740 97 R HA 0.670 5.010 4.340 -0.000 0.000 0.273 97 R C -1.809 174.647 176.300 0.261 0.000 0.998 97 R CA -0.645 55.510 56.100 0.092 0.000 0.900 97 R CB 1.897 32.194 30.300 -0.004 0.000 1.223 97 R HN 0.632 nan 8.270 nan 0.000 0.466 98 M N 4.361 124.060 119.600 0.165 0.000 2.322 98 M HA 0.332 4.812 4.480 -0.000 0.000 0.285 98 M C -2.210 174.214 176.300 0.207 0.000 1.119 98 M CA -0.559 54.785 55.300 0.073 0.000 0.953 98 M CB 1.826 34.482 32.600 0.094 0.000 1.701 98 M HN 0.701 nan 8.290 nan 0.000 0.479 99 Y N 1.554 121.965 120.300 0.185 0.000 2.625 99 Y HA 0.961 5.511 4.550 -0.000 0.000 0.338 99 Y C -0.356 175.755 175.900 0.351 0.000 1.123 99 Y CA -0.349 57.957 58.100 0.343 0.000 1.046 99 Y CB 1.247 40.020 38.460 0.521 0.000 1.299 99 Y HN 0.994 nan 8.280 nan 0.000 0.464 100 G N -0.647 108.551 108.800 0.664 0.000 2.323 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 100 G C -1.675 173.560 174.900 0.559 0.000 1.278 100 G CA -0.399 45.028 45.100 0.544 0.000 0.860 100 G HN 1.671 nan 8.290 nan 0.000 0.504 101 c N -1.087 117.772 118.600 0.432 0.000 3.086 101 c HA 0.872 5.442 4.570 -0.000 0.000 0.311 101 c C -1.696 172.554 174.090 0.267 0.000 1.260 101 c CA -1.190 55.374 56.329 0.391 0.000 1.426 101 c CB 1.631 44.367 42.510 0.377 0.000 1.826 101 c HN 0.719 nan 8.230 nan 0.000 0.474 102 D N 1.404 121.904 120.400 0.166 0.000 2.375 102 D HA 0.649 5.289 4.640 -0.000 0.000 0.247 102 D C 0.081 176.369 176.300 -0.019 0.000 1.061 102 D CA -0.091 53.956 54.000 0.079 0.000 0.834 102 D CB 2.146 42.998 40.800 0.087 0.000 1.247 102 D HN 0.889 nan 8.370 nan 0.000 0.489 103 V N -0.863 119.077 119.914 0.043 0.000 3.096 103 V HA 0.985 5.105 4.120 -0.000 0.000 0.319 103 V C 0.723 176.868 176.094 0.085 0.000 1.103 103 V CA -0.763 61.578 62.300 0.069 0.000 1.016 103 V CB 1.484 33.379 31.823 0.119 0.000 1.090 103 V HN 0.462 nan 8.190 nan 0.000 0.449 104 G N 0.084 108.953 108.800 0.115 0.000 2.532 104 G HA2 0.404 4.363 3.960 -0.000 0.000 0.291 104 G HA3 0.404 4.363 3.960 -0.000 0.000 0.291 104 G C 0.635 175.663 174.900 0.213 0.000 1.349 104 G CA 0.057 45.222 45.100 0.109 0.000 1.038 104 G HN 0.866 nan 8.290 nan 0.000 0.518 105 S N 0.008 115.802 115.700 0.156 0.000 2.547 105 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 105 S C 1.690 176.374 174.600 0.141 0.000 0.980 105 S CA 1.258 59.568 58.200 0.184 0.000 0.941 105 S CB -0.132 63.116 63.200 0.081 0.000 0.763 105 S HN 0.722 nan 8.310 nan 0.000 0.532 106 D N -1.254 119.231 120.400 0.142 0.000 2.350 106 D HA -0.079 4.561 4.640 -0.000 0.000 0.213 106 D C 0.009 176.435 176.300 0.210 0.000 1.031 106 D CA -0.023 54.026 54.000 0.082 0.000 0.861 106 D CB -0.355 40.487 40.800 0.071 0.000 0.926 106 D HN 0.321 nan 8.370 nan 0.000 0.520 107 W N 1.156 122.495 121.300 0.065 0.000 3.520 107 W HA -0.238 4.422 4.660 -0.001 0.000 0.305 107 W C -0.265 176.297 176.519 0.071 0.000 1.150 107 W CA -0.419 56.969 57.345 0.072 0.000 0.656 107 W CB -2.505 26.980 29.460 0.042 0.000 2.198 107 W HN 0.102 nan 8.180 nan 0.000 1.417 108 R N -0.123 120.533 120.500 0.260 0.000 2.536 108 R HA 0.481 4.820 4.340 -0.000 0.000 0.279 108 R C 0.263 176.688 176.300 0.208 0.000 1.001 108 R CA -1.293 54.931 56.100 0.206 0.000 1.027 108 R CB 0.639 31.032 30.300 0.156 0.000 1.096 108 R HN -0.179 nan 8.270 nan 0.000 0.502 109 F N 1.801 121.788 119.950 0.062 0.000 2.623 109 F HA -0.149 4.378 4.527 0.000 0.000 0.386 109 F C 0.466 176.294 175.800 0.048 0.000 1.068 109 F CA 0.460 58.489 58.000 0.048 0.000 1.265 109 F CB 0.416 39.431 39.000 0.024 0.000 1.026 109 F HN 0.369 nan 8.300 nan 0.000 0.568 110 L N 5.189 125.992 121.223 -0.700 0.000 2.670 110 L HA 0.415 4.755 4.340 -0.000 0.000 0.177 110 L C -0.014 176.256 176.870 -1.002 0.000 1.181 110 L CA 0.743 55.246 54.840 -0.562 0.000 0.856 110 L CB -0.124 41.775 42.059 -0.267 0.000 1.205 110 L HN 0.628 nan 8.230 nan 0.000 0.506 111 R N -1.569 118.299 120.500 -1.052 0.000 2.740 111 R HA 0.667 5.007 4.340 -0.000 0.000 0.273 111 R C -0.828 175.184 176.300 -0.480 0.000 0.998 111 R CA -0.489 55.168 56.100 -0.738 0.000 0.900 111 R CB 1.349 31.398 30.300 -0.418 0.000 1.223 111 R HN 0.194 nan 8.270 nan 0.000 0.466 112 G N 0.941 109.654 108.800 -0.147 0.000 2.481 112 G HA2 0.648 4.607 3.960 -0.000 0.000 0.315 112 G HA3 0.648 4.607 3.960 -0.000 0.000 0.315 112 G C -1.606 173.113 174.900 -0.301 0.000 1.231 112 G CA -0.453 44.710 45.100 0.105 0.000 0.968 112 G HN 0.355 nan 8.290 nan 0.000 0.482 113 Y N -0.633 119.842 120.300 0.291 0.000 2.499 113 Y HA 0.640 5.190 4.550 -0.001 0.000 0.347 113 Y C -0.242 175.902 175.900 0.407 0.000 0.987 113 Y CA -0.790 57.478 58.100 0.281 0.000 1.044 113 Y CB 2.953 41.547 38.460 0.222 0.000 1.245 113 Y HN 0.753 nan 8.280 nan 0.000 0.461 114 H N 1.964 121.286 119.070 0.421 0.000 3.289 114 H HA 0.370 4.926 4.556 -0.000 0.000 0.330 114 H C -1.766 173.858 175.328 0.494 0.000 1.187 114 H CA -0.592 55.723 56.048 0.445 0.000 1.601 114 H CB 0.711 30.680 29.762 0.346 0.000 1.997 114 H HN 0.698 nan 8.280 nan 0.000 0.489 115 Q N 3.541 123.400 119.800 0.098 0.000 2.377 115 Q HA 0.390 4.730 4.340 -0.000 0.000 0.279 115 Q C -1.616 174.544 176.000 0.266 0.000 1.049 115 Q CA -1.144 54.843 55.803 0.306 0.000 0.825 115 Q CB 2.482 31.412 28.738 0.320 0.000 1.401 115 Q HN 0.360 nan 8.270 nan 0.000 0.404 116 Y N -0.048 120.448 120.300 0.326 0.000 2.562 116 Y HA 0.825 5.375 4.550 -0.000 0.000 0.343 116 Y C -0.537 175.580 175.900 0.361 0.000 1.025 116 Y CA -0.701 57.610 58.100 0.353 0.000 1.082 116 Y CB 2.703 41.402 38.460 0.398 0.000 1.264 116 Y HN 0.862 nan 8.280 nan 0.000 0.478 117 A N 1.407 124.536 122.820 0.515 0.000 2.427 117 A HA 0.591 4.910 4.320 -0.000 0.000 0.298 117 A C -2.431 175.406 177.584 0.422 0.000 1.036 117 A CA -0.594 51.695 52.037 0.420 0.000 0.701 117 A CB 0.845 20.014 19.000 0.282 0.000 1.250 117 A HN 0.583 nan 8.150 nan 0.000 0.412 118 Y N 1.796 122.224 120.300 0.213 0.000 2.341 118 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 118 Y C 0.102 176.043 175.900 0.069 0.000 1.014 118 Y CA -0.803 57.349 58.100 0.087 0.000 1.111 118 Y CB 0.929 39.370 38.460 -0.032 0.000 1.194 118 Y HN 0.885 nan 8.280 nan 0.000 0.462 119 D N 4.390 124.632 120.400 -0.262 0.000 2.692 119 D HA -0.198 4.441 4.640 -0.000 0.000 0.233 119 D C 1.171 177.425 176.300 -0.078 0.000 1.172 119 D CA 1.771 55.625 54.000 -0.244 0.000 0.636 119 D CB -1.111 39.449 40.800 -0.399 0.000 1.028 119 D HN 1.165 nan 8.370 nan 0.000 0.419 120 G N -0.664 108.141 108.800 0.008 0.000 2.162 120 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 120 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 120 G C 0.219 175.158 174.900 0.066 0.000 0.976 120 G CA 0.799 45.921 45.100 0.037 0.000 0.655 120 G HN 0.517 nan 8.290 nan 0.000 0.533 121 K N 0.594 121.053 120.400 0.098 0.000 2.318 121 K HA 0.449 4.769 4.320 -0.000 0.000 0.249 121 K C -0.926 175.795 176.600 0.201 0.000 0.942 121 K CA -1.162 55.200 56.287 0.124 0.000 0.808 121 K CB 1.406 33.972 32.500 0.109 0.000 1.189 121 K HN 0.030 nan 8.250 nan 0.000 0.428 122 D N 1.763 122.278 120.400 0.192 0.000 2.533 122 D HA -0.110 4.530 4.640 -0.000 0.000 0.236 122 D C 0.065 176.530 176.300 0.275 0.000 1.137 122 D CA 0.663 54.805 54.000 0.237 0.000 0.867 122 D CB 0.328 41.237 40.800 0.181 0.000 1.170 122 D HN 0.496 nan 8.370 nan 0.000 0.474 123 Y N 2.789 123.225 120.300 0.227 0.000 2.453 123 Y HA 0.337 4.887 4.550 -0.000 0.000 0.273 123 Y C 0.325 176.319 175.900 0.157 0.000 1.130 123 Y CA 0.127 58.348 58.100 0.202 0.000 1.271 123 Y CB 0.499 39.102 38.460 0.238 0.000 1.253 123 Y HN 0.418 nan 8.280 nan 0.000 0.512 124 I N 0.583 121.313 120.570 0.268 0.000 2.802 124 I HA 0.694 4.864 4.170 -0.000 0.000 0.298 124 I C -1.740 174.669 176.117 0.486 0.000 1.176 124 I CA -0.919 60.507 61.300 0.209 0.000 1.025 124 I CB 2.123 40.139 38.000 0.026 0.000 1.243 124 I HN 0.202 nan 8.210 nan 0.000 0.424 125 A N 6.059 129.195 122.820 0.526 0.000 2.488 125 A HA 0.640 4.960 4.320 -0.000 0.000 0.298 125 A C -1.750 176.175 177.584 0.569 0.000 1.044 125 A CA -0.541 51.823 52.037 0.546 0.000 0.693 125 A CB 1.415 20.626 19.000 0.351 0.000 1.272 125 A HN 0.684 nan 8.150 nan 0.000 0.402 126 L N 1.921 123.427 121.223 0.472 0.000 2.410 126 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 126 L C 0.499 177.366 176.870 -0.004 0.000 1.152 126 L CA 0.602 55.409 54.840 -0.054 0.000 0.855 126 L CB 0.085 42.059 42.059 -0.141 0.000 1.129 126 L HN 0.692 nan 8.230 nan 0.000 0.463 127 K N 3.434 123.783 120.400 -0.084 0.000 2.138 127 K HA 0.033 4.353 4.320 -0.000 0.000 0.251 127 K C 0.905 177.471 176.600 -0.057 0.000 1.015 127 K CA -0.208 56.064 56.287 -0.026 0.000 0.917 127 K CB 0.622 33.108 32.500 -0.024 0.000 1.021 127 K HN 0.698 nan 8.250 nan 0.000 0.485 128 E N 1.366 121.544 120.200 -0.037 0.000 2.219 128 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 128 E C 0.834 177.412 176.600 -0.038 0.000 0.998 128 E CA 1.763 58.128 56.400 -0.058 0.000 0.818 128 E CB 0.108 29.782 29.700 -0.044 0.000 0.741 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N 0.030 120.407 120.400 -0.037 0.000 2.363 129 D HA -0.150 4.490 4.640 -0.000 0.000 0.226 129 D C 1.125 177.398 176.300 -0.045 0.000 1.020 129 D CA 0.242 54.227 54.000 -0.026 0.000 0.892 129 D CB -0.367 40.417 40.800 -0.027 0.000 0.900 129 D HN 0.366 nan 8.370 nan 0.000 0.531 130 L N -1.355 119.819 121.223 -0.082 0.000 4.179 130 L HA -0.307 4.033 4.340 -0.000 0.000 0.418 130 L C 1.289 178.046 176.870 -0.189 0.000 1.168 130 L CA 0.550 55.311 54.840 -0.131 0.000 0.972 130 L CB -1.405 40.617 42.059 -0.060 0.000 2.005 130 L HN 0.186 nan 8.230 nan 0.000 0.935 131 R N -0.917 119.471 120.500 -0.187 0.000 2.342 131 R HA 0.179 4.519 4.340 -0.000 0.000 0.204 131 R C 0.898 177.045 176.300 -0.256 0.000 0.882 131 R CA 0.856 56.852 56.100 -0.174 0.000 1.041 131 R CB 0.771 31.021 30.300 -0.084 0.000 1.188 131 R HN 0.485 nan 8.270 nan 0.000 0.598 132 S N -1.018 114.503 115.700 -0.298 0.000 2.671 132 S HA 0.541 5.011 4.470 -0.000 0.000 0.299 132 S C -1.089 173.276 174.600 -0.391 0.000 1.116 132 S CA -0.964 57.083 58.200 -0.255 0.000 0.912 132 S CB 1.361 64.523 63.200 -0.064 0.000 1.130 132 S HN 0.157 nan 8.310 nan 0.000 0.501 133 W N -0.081 121.273 121.300 0.091 0.000 2.736 133 W HA 0.609 5.269 4.660 0.000 0.000 0.355 133 W C -0.470 176.089 176.519 0.067 0.000 1.102 133 W CA -0.645 56.767 57.345 0.112 0.000 1.164 133 W CB 1.921 31.451 29.460 0.117 0.000 1.422 133 W HN 0.530 nan 8.180 nan 0.000 0.572 134 T N 2.289 117.037 114.554 0.324 0.000 2.912 134 T HA 0.571 4.920 4.350 -0.000 0.000 0.326 134 T C -0.522 174.250 174.700 0.121 0.000 1.080 134 T CA -0.456 61.749 62.100 0.174 0.000 1.000 134 T CB 0.372 69.330 68.868 0.150 0.000 1.008 134 T HN 0.469 nan 8.240 nan 0.000 0.473 135 A N 2.253 125.087 122.820 0.023 0.000 2.260 135 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 135 A C 1.371 178.880 177.584 -0.126 0.000 1.257 135 A CA -0.464 51.494 52.037 -0.132 0.000 0.871 135 A CB 0.463 19.326 19.000 -0.228 0.000 1.166 135 A HN 0.896 nan 8.150 nan 0.000 0.522 136 A N 2.734 125.460 122.820 -0.157 0.000 1.841 136 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 136 A C 1.032 178.566 177.584 -0.083 0.000 1.199 136 A CA 2.268 54.253 52.037 -0.086 0.000 0.621 136 A CB -0.508 18.453 19.000 -0.065 0.000 0.835 136 A HN 0.895 nan 8.150 nan 0.000 0.445 137 D N -3.914 116.404 120.400 -0.136 0.000 2.831 137 D HA 0.378 5.017 4.640 -0.000 0.000 0.240 137 D C 0.937 177.124 176.300 -0.189 0.000 1.183 137 D CA -0.571 53.364 54.000 -0.107 0.000 1.079 137 D CB -0.253 40.534 40.800 -0.022 0.000 1.262 137 D HN -0.025 nan 8.370 nan 0.000 0.634 138 M N -0.220 119.266 119.600 -0.190 0.000 2.193 138 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 138 M C 2.023 178.087 176.300 -0.394 0.000 1.071 138 M CA 1.422 56.572 55.300 -0.250 0.000 1.140 138 M CB -1.293 31.187 32.600 -0.200 0.000 1.369 138 M HN 0.615 nan 8.290 nan 0.000 0.423 139 A N 0.362 122.911 122.820 -0.452 0.000 1.873 139 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 139 A C 2.390 179.643 177.584 -0.551 0.000 1.186 139 A CA 1.962 53.609 52.037 -0.650 0.000 0.616 139 A CB -0.920 17.721 19.000 -0.598 0.000 0.823 139 A HN 0.453 nan 8.150 nan 0.000 0.442 140 A N -0.904 121.566 122.820 -0.584 0.000 2.019 140 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 140 A C 2.084 179.294 177.584 -0.624 0.000 1.164 140 A CA 1.677 53.198 52.037 -0.860 0.000 0.644 140 A CB -0.479 17.983 19.000 -0.898 0.000 0.805 140 A HN 0.665 nan 8.150 nan 0.000 0.449 141 Q N -1.154 118.324 119.800 -0.537 0.000 2.123 141 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 141 Q C 2.089 177.622 176.000 -0.777 0.000 0.966 141 Q CA 1.709 57.142 55.803 -0.617 0.000 0.845 141 Q CB -0.196 28.264 28.738 -0.463 0.000 0.907 141 Q HN 0.674 nan 8.270 nan 0.000 0.439 142 T N 0.176 114.362 114.554 -0.613 0.000 2.746 142 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 142 T C 1.865 176.287 174.700 -0.462 0.000 1.039 142 T CA 1.692 63.496 62.100 -0.494 0.000 1.142 142 T CB -0.373 68.119 68.868 -0.625 0.000 0.866 142 T HN 0.318 nan 8.240 nan 0.000 0.444 143 T N 1.624 115.851 114.554 -0.545 0.000 2.720 143 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 143 T C 1.946 176.073 174.700 -0.956 0.000 1.037 143 T CA 1.268 62.946 62.100 -0.704 0.000 1.144 143 T CB -0.176 68.296 68.868 -0.661 0.000 0.864 143 T HN 0.413 nan 8.240 nan 0.000 0.444 144 K N -0.072 119.851 120.400 -0.795 0.000 2.097 144 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 144 K C 2.179 178.572 176.600 -0.345 0.000 1.049 144 K CA 1.259 57.150 56.287 -0.659 0.000 0.933 144 K CB -0.094 32.117 32.500 -0.481 0.000 0.717 144 K HN 0.368 nan 8.250 nan 0.000 0.442 145 H N 0.742 119.653 119.070 -0.265 0.000 2.389 145 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 145 H C 1.967 177.221 175.328 -0.123 0.000 1.081 145 H CA 1.417 57.372 56.048 -0.154 0.000 1.345 145 H CB -0.110 29.564 29.762 -0.146 0.000 1.393 145 H HN 0.257 nan 8.280 nan 0.000 0.520 146 K N 0.044 120.407 120.400 -0.063 0.000 2.009 146 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 146 K C 1.735 178.401 176.600 0.110 0.000 1.049 146 K CA 1.558 57.829 56.287 -0.027 0.000 0.929 146 K CB -0.109 32.311 32.500 -0.132 0.000 0.714 146 K HN 0.165 nan 8.250 nan 0.000 0.440 147 W N 1.720 122.901 121.300 -0.199 0.000 2.595 147 W HA 0.018 4.678 4.660 -0.000 0.000 0.257 147 W C 1.714 178.193 176.519 -0.066 0.000 1.267 147 W CA 0.389 57.611 57.345 -0.206 0.000 1.300 147 W CB -0.455 28.683 29.460 -0.536 0.000 1.120 147 W HN 0.333 nan 8.180 nan 0.000 0.618 148 E N 0.070 120.357 120.200 0.145 0.000 2.046 148 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 148 E C 2.382 178.944 176.600 -0.065 0.000 0.982 148 E CA 1.419 57.880 56.400 0.101 0.000 0.800 148 E CB -0.275 29.495 29.700 0.118 0.000 0.756 148 E HN 0.083 nan 8.360 nan 0.000 0.449 149 A N 1.194 124.025 122.820 0.018 0.000 1.898 149 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 149 A C 2.190 179.854 177.584 0.133 0.000 1.181 149 A CA 1.472 53.535 52.037 0.043 0.000 0.620 149 A CB -0.337 18.697 19.000 0.056 0.000 0.819 149 A HN 0.254 nan 8.150 nan 0.000 0.442 150 A N -1.751 121.151 122.820 0.136 0.000 2.302 150 A HA 0.227 4.547 4.320 -0.000 0.000 0.219 150 A C 0.567 178.285 177.584 0.224 0.000 1.243 150 A CA 0.261 52.402 52.037 0.173 0.000 0.856 150 A CB -0.867 18.206 19.000 0.122 0.000 0.893 150 A HN 0.598 nan 8.150 nan 0.000 0.491 151 H N -1.674 117.456 119.070 0.101 0.000 2.690 151 H HA -0.156 4.399 4.556 -0.000 0.000 0.309 151 H C 1.275 176.651 175.328 0.080 0.000 1.138 151 H CA 0.539 56.646 56.048 0.098 0.000 1.142 151 H CB -1.740 28.054 29.762 0.053 0.000 1.410 151 H HN 0.334 nan 8.280 nan 0.000 0.409 152 V N 0.011 120.012 119.914 0.145 0.000 2.392 152 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 152 V C 2.639 178.796 176.094 0.104 0.000 1.059 152 V CA 2.140 64.462 62.300 0.037 0.000 1.051 152 V CB -0.628 31.100 31.823 -0.158 0.000 0.658 152 V HN 0.714 nan 8.190 nan 0.000 0.455 153 A N -0.140 122.845 122.820 0.276 0.000 1.902 153 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 153 A C 2.106 179.678 177.584 -0.019 0.000 1.181 153 A CA 1.959 54.030 52.037 0.056 0.000 0.623 153 A CB -0.478 18.472 19.000 -0.083 0.000 0.818 153 A HN 0.572 nan 8.150 nan 0.000 0.443 154 E N 0.013 120.238 120.200 0.041 0.000 2.153 154 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 154 E C 2.232 178.830 176.600 -0.003 0.000 0.988 154 E CA 1.575 57.990 56.400 0.025 0.000 0.811 154 E CB -0.205 29.545 29.700 0.082 0.000 0.746 154 E HN 0.785 nan 8.360 nan 0.000 0.466 155 Q N -0.032 119.766 119.800 -0.003 0.000 2.062 155 Q HA -0.026 4.314 4.340 -0.000 0.000 0.196 155 Q C 2.296 178.266 176.000 -0.050 0.000 0.967 155 Q CA 0.803 56.588 55.803 -0.030 0.000 0.832 155 Q CB -0.109 28.600 28.738 -0.048 0.000 0.899 155 Q HN 0.261 nan 8.270 nan 0.000 0.442 156 L N 0.560 121.728 121.223 -0.090 0.000 2.013 156 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 156 L C 2.700 179.552 176.870 -0.030 0.000 1.073 156 L CA 1.284 56.059 54.840 -0.108 0.000 0.753 156 L CB -0.489 41.437 42.059 -0.222 0.000 0.890 156 L HN 0.236 nan 8.230 nan 0.000 0.432 157 R N -0.109 120.352 120.500 -0.064 0.000 2.140 157 R HA -0.267 4.073 4.340 -0.000 0.000 0.250 157 R C 2.237 178.480 176.300 -0.096 0.000 1.150 157 R CA 1.898 57.948 56.100 -0.084 0.000 0.966 157 R CB -0.353 29.893 30.300 -0.090 0.000 0.869 157 R HN 0.437 nan 8.270 nan 0.000 0.445 158 A N -0.485 122.303 122.820 -0.053 0.000 1.930 158 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 158 A C 1.915 179.503 177.584 0.007 0.000 1.175 158 A CA 1.180 53.189 52.037 -0.046 0.000 0.627 158 A CB -0.643 18.345 19.000 -0.020 0.000 0.815 158 A HN 0.567 nan 8.150 nan 0.000 0.443 159 Y N 0.610 120.872 120.300 -0.063 0.000 2.163 159 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 159 Y C 1.870 177.787 175.900 0.028 0.000 1.136 159 Y CA 1.837 59.936 58.100 -0.003 0.000 1.147 159 Y CB -0.308 38.151 38.460 -0.001 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.509 160 L N -0.237 120.987 121.223 0.001 0.000 2.156 160 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 160 L C 2.060 178.774 176.870 -0.260 0.000 1.095 160 L CA 1.517 56.338 54.840 -0.032 0.000 0.770 160 L CB -0.440 41.723 42.059 0.173 0.000 0.914 160 L HN 0.204 nan 8.230 nan 0.000 0.439 161 E N -0.234 119.640 120.200 -0.543 0.000 2.318 161 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 161 E C 1.745 178.106 176.600 -0.398 0.000 0.998 161 E CA 0.532 56.372 56.400 -0.933 0.000 0.859 161 E CB 0.212 29.374 29.700 -0.897 0.000 0.812 161 E HN 0.511 nan 8.360 nan 0.000 0.492 162 G N 0.255 108.913 108.800 -0.237 0.000 2.601 162 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 162 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 162 G C 1.308 176.128 174.900 -0.133 0.000 2.067 162 G CA 0.544 45.556 45.100 -0.147 0.000 0.774 162 G HN 0.164 nan 8.290 nan 0.000 0.729 163 T N -0.275 114.215 114.554 -0.107 0.000 2.778 163 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 163 T C 2.319 176.965 174.700 -0.089 0.000 1.050 163 T CA 2.316 64.362 62.100 -0.090 0.000 1.137 163 T CB -0.781 68.151 68.868 0.107 0.000 0.860 163 T HN 0.340 nan 8.240 nan 0.000 0.468 164 c N 0.182 118.576 118.600 -0.344 0.000 2.462 164 c HA 0.031 4.601 4.570 -0.000 0.000 0.278 164 c C 2.719 176.822 174.090 0.021 0.000 1.253 164 c CA 0.870 57.051 56.329 -0.246 0.000 1.713 164 c CB -1.301 40.971 42.510 -0.395 0.000 2.049 164 c HN 0.486 nan 8.230 nan 0.000 0.477 165 V N 0.936 120.852 119.914 0.003 0.000 2.255 165 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 165 V C 2.418 178.495 176.094 -0.029 0.000 1.051 165 V CA 2.545 64.871 62.300 0.043 0.000 1.018 165 V CB -0.911 30.967 31.823 0.091 0.000 0.641 165 V HN 0.599 nan 8.190 nan 0.000 0.445 166 E N -1.222 118.927 120.200 -0.085 0.000 2.097 166 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 166 E C 2.023 178.493 176.600 -0.218 0.000 1.000 166 E CA 2.133 58.429 56.400 -0.173 0.000 0.804 166 E CB -0.244 29.294 29.700 -0.270 0.000 0.740 166 E HN 0.733 nan 8.360 nan 0.000 0.454 167 W N 0.325 121.485 121.300 -0.233 0.000 2.407 167 W HA -0.107 4.553 4.660 -0.000 0.000 0.305 167 W C 2.213 178.341 176.519 -0.652 0.000 1.196 167 W CA -0.150 56.908 57.345 -0.477 0.000 1.311 167 W CB -0.324 28.914 29.460 -0.369 0.000 1.135 167 W HN 0.127 nan 8.180 nan 0.000 0.514 168 L N 1.357 122.554 121.223 -0.044 0.000 1.971 168 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 168 L C 2.325 179.031 176.870 -0.273 0.000 1.072 168 L CA 1.972 56.773 54.840 -0.064 0.000 0.758 168 L CB -1.184 40.866 42.059 -0.014 0.000 0.889 168 L HN -0.048 nan 8.230 nan 0.000 0.433 169 R N -0.778 119.521 120.500 -0.335 0.000 2.113 169 R HA -0.253 4.087 4.340 -0.000 0.000 0.244 169 R C 2.465 178.575 176.300 -0.316 0.000 1.142 169 R CA 2.083 57.896 56.100 -0.478 0.000 0.953 169 R CB -0.606 29.585 30.300 -0.181 0.000 0.860 169 R HN 0.448 nan 8.270 nan 0.000 0.438 170 R N 0.034 120.417 120.500 -0.194 0.000 2.083 170 R HA -0.209 4.130 4.340 -0.000 0.000 0.237 170 R C 1.990 178.281 176.300 -0.015 0.000 1.137 170 R CA 1.796 57.839 56.100 -0.095 0.000 0.951 170 R CB -0.326 29.908 30.300 -0.111 0.000 0.851 170 R HN 0.207 nan 8.270 nan 0.000 0.434 171 Y N 1.096 121.347 120.300 -0.082 0.000 2.128 171 Y HA -0.193 4.356 4.550 -0.000 0.000 0.284 171 Y C 2.311 177.911 175.900 -0.501 0.000 1.154 171 Y CA 1.076 59.038 58.100 -0.231 0.000 1.149 171 Y CB -0.858 37.441 38.460 -0.268 0.000 0.976 171 Y HN 0.063 nan 8.280 nan 0.000 0.505 172 L N 0.114 121.125 121.223 -0.352 0.000 2.012 172 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 172 L C 2.417 179.143 176.870 -0.241 0.000 1.073 172 L CA 2.195 56.749 54.840 -0.476 0.000 0.748 172 L CB -0.725 40.810 42.059 -0.874 0.000 0.891 172 L HN 0.350 nan 8.230 nan 0.000 0.431 173 E N -0.287 119.856 120.200 -0.096 0.000 2.208 173 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 173 E C 1.399 178.002 176.600 0.004 0.000 0.988 173 E CA 1.281 57.719 56.400 0.064 0.000 0.828 173 E CB -0.398 29.397 29.700 0.159 0.000 0.763 173 E HN 0.643 nan 8.360 nan 0.000 0.478 174 N N 0.529 119.220 118.700 -0.015 0.000 2.415 174 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 174 N C 1.332 176.828 175.510 -0.024 0.000 1.042 174 N CA 0.556 53.628 53.050 0.037 0.000 0.902 174 N CB 0.335 38.914 38.487 0.154 0.000 0.986 174 N HN 0.215 nan 8.380 nan 0.000 0.447 175 G N 0.603 109.224 108.800 -0.298 0.000 3.690 175 G HA2 0.024 3.984 3.960 -0.000 0.000 0.283 175 G HA3 0.024 3.984 3.960 -0.000 0.000 0.283 175 G C 0.906 175.532 174.900 -0.456 0.000 1.057 175 G CA -0.352 44.388 45.100 -0.600 0.000 0.821 175 G HN 0.047 nan 8.290 nan 0.000 0.526 176 K N 1.053 121.318 120.400 -0.225 0.000 2.117 176 K HA -0.295 4.025 4.320 -0.000 0.000 0.215 176 K C 2.194 178.746 176.600 -0.081 0.000 1.053 176 K CA 2.346 58.568 56.287 -0.108 0.000 0.935 176 K CB 0.175 32.661 32.500 -0.024 0.000 0.719 176 K HN 0.374 nan 8.250 nan 0.000 0.460 177 E N -0.685 119.473 120.200 -0.070 0.000 2.150 177 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 177 E C 1.811 178.375 176.600 -0.060 0.000 0.985 177 E CA 1.602 57.981 56.400 -0.035 0.000 0.814 177 E CB -0.559 29.135 29.700 -0.009 0.000 0.752 177 E HN 0.267 nan 8.360 nan 0.000 0.466 178 T N 0.594 115.072 114.554 -0.128 0.000 2.925 178 T HA 0.188 4.538 4.350 -0.000 0.000 0.245 178 T C 1.739 176.327 174.700 -0.186 0.000 1.025 178 T CA 0.412 62.415 62.100 -0.162 0.000 1.149 178 T CB -0.155 68.646 68.868 -0.112 0.000 0.866 178 T HN 0.024 nan 8.240 nan 0.000 0.437 179 L N 0.696 121.778 121.223 -0.235 0.000 2.217 179 L HA 0.088 4.428 4.340 -0.000 0.000 0.211 179 L C 1.692 178.594 176.870 0.053 0.000 1.107 179 L CA 1.138 55.895 54.840 -0.138 0.000 0.783 179 L CB -0.283 41.521 42.059 -0.424 0.000 0.919 179 L HN 0.248 nan 8.230 nan 0.000 0.442 180 Q N 0.537 120.361 119.800 0.040 0.000 2.268 180 Q HA 0.144 4.484 4.340 -0.000 0.000 0.289 180 Q C -0.112 175.986 176.000 0.164 0.000 0.893 180 Q CA -0.239 55.656 55.803 0.153 0.000 1.057 180 Q CB 0.504 29.319 28.738 0.128 0.000 1.173 180 Q HN 0.396 nan 8.270 nan 0.000 0.449 181 R N -1.170 119.444 120.500 0.191 0.000 2.758 181 R HA 0.608 4.948 4.340 -0.000 0.000 0.265 181 R C -0.832 175.661 176.300 0.322 0.000 1.016 181 R CA -0.508 55.712 56.100 0.200 0.000 1.040 181 R CB 1.299 31.677 30.300 0.128 0.000 1.152 181 R HN -0.245 nan 8.270 nan 0.000 0.503 182 T N 1.670 116.389 114.554 0.274 0.000 2.892 182 T HA 0.178 4.528 4.350 -0.000 0.000 0.311 182 T C -1.473 173.419 174.700 0.320 0.000 1.033 182 T CA -0.757 61.534 62.100 0.319 0.000 0.991 182 T CB 0.969 69.970 68.868 0.223 0.000 0.981 182 T HN 0.475 nan 8.240 nan 0.000 0.457 183 D N 3.046 123.683 120.400 0.394 0.000 2.336 183 D HA 0.421 5.061 4.640 -0.000 0.000 0.249 183 D C 0.393 176.841 176.300 0.247 0.000 1.213 183 D CA -0.218 53.953 54.000 0.287 0.000 0.870 183 D CB 1.015 41.977 40.800 0.271 0.000 1.076 183 D HN 0.630 nan 8.370 nan 0.000 0.483 184 A N 4.519 127.434 122.820 0.160 0.000 2.477 184 A HA 0.375 4.695 4.320 -0.000 0.000 0.246 184 A C -2.046 175.527 177.584 -0.019 0.000 1.078 184 A CA -0.986 51.078 52.037 0.045 0.000 0.770 184 A CB -0.116 18.936 19.000 0.088 0.000 1.011 184 A HN 0.322 nan 8.150 nan 0.000 0.494 185 P HA 0.153 nan 4.420 nan 0.000 0.268 185 P C -0.886 176.456 177.300 0.070 0.000 1.205 185 P CA 0.047 63.158 63.100 0.019 0.000 0.771 185 P CB 0.422 32.022 31.700 -0.167 0.000 0.858 186 K N 1.689 122.175 120.400 0.143 0.000 2.262 186 K HA 0.346 4.666 4.320 -0.000 0.000 0.282 186 K C 0.553 177.261 176.600 0.180 0.000 1.066 186 K CA -0.365 55.997 56.287 0.125 0.000 0.901 186 K CB 0.514 33.079 32.500 0.109 0.000 1.089 186 K HN 0.502 nan 8.250 nan 0.000 0.476 187 T N 0.307 114.952 114.554 0.151 0.000 2.925 187 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 187 T C -0.403 174.455 174.700 0.263 0.000 1.021 187 T CA -0.783 61.427 62.100 0.184 0.000 1.042 187 T CB 1.397 70.310 68.868 0.076 0.000 1.037 187 T HN 0.808 nan 8.240 nan 0.000 0.481 188 H N 0.695 119.867 119.070 0.170 0.000 2.969 188 H HA 0.473 5.029 4.556 -0.000 0.000 0.304 188 H C -2.123 173.379 175.328 0.290 0.000 1.400 188 H CA -1.061 55.088 56.048 0.168 0.000 1.182 188 H CB 1.325 31.154 29.762 0.112 0.000 1.865 188 H HN 0.829 nan 8.280 nan 0.000 0.512 189 M N 1.846 121.559 119.600 0.188 0.000 2.602 189 M HA 0.488 4.968 4.480 -0.000 0.000 0.312 189 M C -0.789 175.735 176.300 0.372 0.000 1.181 189 M CA -0.426 55.027 55.300 0.256 0.000 0.910 189 M CB 2.307 35.151 32.600 0.408 0.000 1.723 189 M HN 0.942 nan 8.290 nan 0.000 0.459 190 T N -1.342 113.362 114.554 0.249 0.000 2.907 190 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 190 T C -1.219 173.323 174.700 -0.263 0.000 1.066 190 T CA -0.665 61.497 62.100 0.104 0.000 1.012 190 T CB 1.554 70.481 68.868 0.099 0.000 1.184 190 T HN 0.774 nan 8.240 nan 0.000 0.522 191 H N 1.000 119.648 119.070 -0.704 0.000 3.172 191 H HA 0.297 4.853 4.556 -0.000 0.000 0.322 191 H C -1.310 173.603 175.328 -0.692 0.000 1.003 191 H CA -0.417 55.108 56.048 -0.871 0.000 1.466 191 H CB 0.667 29.562 29.762 -1.445 0.000 1.673 191 H HN 0.696 nan 8.280 nan 0.000 0.512 192 H N 2.755 121.580 119.070 -0.408 0.000 2.469 192 H HA 0.376 4.932 4.556 -0.000 0.000 0.342 192 H C -0.353 174.811 175.328 -0.273 0.000 1.115 192 H CA -0.521 55.393 56.048 -0.225 0.000 1.204 192 H CB 1.943 31.592 29.762 -0.188 0.000 1.492 192 H HN 0.651 nan 8.280 nan 0.000 0.499 193 A N 3.643 126.440 122.820 -0.038 0.000 2.415 193 A HA 0.241 4.561 4.320 -0.000 0.000 0.309 193 A C 1.216 178.744 177.584 -0.094 0.000 1.356 193 A CA -0.456 51.532 52.037 -0.082 0.000 0.998 193 A CB -0.098 18.895 19.000 -0.012 0.000 1.145 193 A HN 0.590 nan 8.150 nan 0.000 0.545 194 V N 2.381 122.200 119.914 -0.157 0.000 2.427 194 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 194 V C 1.382 177.392 176.094 -0.140 0.000 1.051 194 V CA 2.283 64.492 62.300 -0.152 0.000 1.048 194 V CB -0.655 31.049 31.823 -0.198 0.000 0.666 194 V HN 1.082 nan 8.190 nan 0.000 0.456 195 S N -1.305 114.290 115.700 -0.174 0.000 2.757 195 S HA 0.224 4.694 4.470 -0.000 0.000 0.285 195 S C 0.219 174.766 174.600 -0.087 0.000 1.196 195 S CA -0.026 58.097 58.200 -0.127 0.000 0.856 195 S CB 1.113 64.192 63.200 -0.203 0.000 1.212 195 S HN 0.247 nan 8.310 nan 0.000 0.516 196 D N 0.311 120.726 120.400 0.026 0.000 2.309 196 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 196 D C 1.218 177.579 176.300 0.101 0.000 0.968 196 D CA 1.773 55.815 54.000 0.070 0.000 0.882 196 D CB -0.524 40.338 40.800 0.104 0.000 0.918 196 D HN 0.801 nan 8.370 nan 0.000 0.503 197 H N -1.898 117.162 119.070 -0.017 0.000 3.233 197 H HA 0.450 5.006 4.556 -0.000 0.000 0.263 197 H C -0.357 174.951 175.328 -0.035 0.000 1.168 197 H CA -0.401 55.636 56.048 -0.018 0.000 1.159 197 H CB 0.306 30.059 29.762 -0.015 0.000 1.593 197 H HN 0.082 nan 8.280 nan 0.000 0.580 198 E N 0.635 120.554 120.200 -0.468 0.000 2.340 198 E HA 0.750 5.100 4.350 -0.000 0.000 0.273 198 E C -1.423 174.999 176.600 -0.296 0.000 0.891 198 E CA -1.006 55.166 56.400 -0.380 0.000 0.757 198 E CB 2.919 32.329 29.700 -0.483 0.000 1.231 198 E HN 0.412 nan 8.360 nan 0.000 0.439 199 A N 1.392 124.019 122.820 -0.322 0.000 2.547 199 A HA 0.593 4.913 4.320 -0.000 0.000 0.297 199 A C -0.852 176.425 177.584 -0.513 0.000 1.056 199 A CA -0.747 51.034 52.037 -0.427 0.000 0.688 199 A CB 1.698 20.347 19.000 -0.584 0.000 1.282 199 A HN 0.440 nan 8.150 nan 0.000 0.400 200 T N 1.553 115.823 114.554 -0.474 0.000 2.889 200 T HA 0.514 4.863 4.350 -0.000 0.000 0.291 200 T C -0.628 173.737 174.700 -0.559 0.000 0.995 200 T CA 0.032 61.873 62.100 -0.431 0.000 1.092 200 T CB 0.799 69.508 68.868 -0.266 0.000 0.954 200 T HN 0.557 nan 8.240 nan 0.000 0.506 201 L N 3.362 124.277 121.223 -0.514 0.000 2.377 201 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 201 L C -0.207 176.611 176.870 -0.086 0.000 0.991 201 L CA -0.482 54.117 54.840 -0.402 0.000 0.851 201 L CB 1.090 42.802 42.059 -0.579 0.000 1.218 201 L HN 0.540 nan 8.230 nan 0.000 0.420 202 R N 4.105 124.614 120.500 0.014 0.000 2.295 202 R HA 0.473 4.813 4.340 -0.000 0.000 0.324 202 R C -1.213 175.139 176.300 0.085 0.000 0.968 202 R CA -0.401 55.708 56.100 0.014 0.000 0.837 202 R CB 1.048 31.137 30.300 -0.352 0.000 1.133 202 R HN 0.717 nan 8.270 nan 0.000 0.450 203 c N 6.976 125.652 118.600 0.128 0.000 2.265 203 c HA 0.470 5.040 4.570 -0.000 0.000 0.332 203 c C -0.795 173.239 174.090 -0.092 0.000 1.248 203 c CA -0.697 55.586 56.329 -0.075 0.000 1.727 203 c CB -0.768 41.484 42.510 -0.430 0.000 2.348 203 c HN 0.881 nan 8.230 nan 0.000 0.519 204 W N 4.486 125.739 121.300 -0.078 0.000 2.417 204 W HA 0.581 5.241 4.660 -0.000 0.000 0.317 204 W C 0.134 176.701 176.519 0.080 0.000 1.121 204 W CA -0.376 56.989 57.345 0.032 0.000 1.208 204 W CB 1.163 30.586 29.460 -0.062 0.000 1.253 204 W HN 0.882 nan 8.180 nan 0.000 0.533 205 A N 4.780 127.870 122.820 0.450 0.000 2.304 205 A HA 0.897 5.217 4.320 -0.000 0.000 0.314 205 A C -1.271 176.688 177.584 0.625 0.000 1.187 205 A CA -0.568 51.690 52.037 0.369 0.000 0.810 205 A CB 0.561 19.626 19.000 0.108 0.000 1.183 205 A HN 0.701 nan 8.150 nan 0.000 0.487 206 L N 0.938 122.470 121.223 0.515 0.000 2.376 206 L HA 0.559 4.898 4.340 -0.000 0.000 0.258 206 L C 0.711 177.744 176.870 0.272 0.000 1.013 206 L CA -0.904 54.164 54.840 0.380 0.000 0.822 206 L CB 2.088 44.289 42.059 0.237 0.000 1.388 206 L HN 0.791 nan 8.230 nan 0.000 0.413 207 S N 0.868 116.616 115.700 0.079 0.000 3.641 207 S HA -0.202 4.268 4.470 -0.000 0.000 0.346 207 S C -0.373 174.300 174.600 0.121 0.000 1.074 207 S CA 0.888 59.114 58.200 0.042 0.000 1.026 207 S CB -1.477 61.760 63.200 0.063 0.000 0.908 207 S HN 0.511 nan 8.310 nan 0.000 0.479 208 F N -0.636 119.379 119.950 0.108 0.000 2.425 208 F HA 0.837 5.365 4.527 0.001 0.000 0.331 208 F C -0.487 175.518 175.800 0.341 0.000 1.085 208 F CA -1.493 56.544 58.000 0.062 0.000 1.028 208 F CB 0.712 39.545 39.000 -0.278 0.000 1.177 208 F HN 0.070 nan 8.300 nan 0.000 0.487 209 Y N 3.529 124.093 120.300 0.440 0.000 2.421 209 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 209 Y C -2.838 173.352 175.900 0.484 0.000 0.996 209 Y CA -2.836 55.529 58.100 0.442 0.000 1.046 209 Y CB 2.389 41.016 38.460 0.277 0.000 1.226 209 Y HN 0.454 nan 8.280 nan 0.000 0.445 210 P HA 0.154 nan 4.420 nan 0.000 0.275 210 P C -0.032 177.278 177.300 0.016 0.000 1.270 210 P CA 0.366 63.099 63.100 -0.611 0.000 0.791 210 P CB 0.689 32.057 31.700 -0.554 0.000 1.089 211 A N -0.965 121.671 122.820 -0.306 0.000 2.125 211 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 211 A C 1.074 178.638 177.584 -0.034 0.000 1.156 211 A CA 1.043 52.808 52.037 -0.454 0.000 0.671 211 A CB -1.015 17.307 19.000 -1.130 0.000 0.794 211 A HN 0.624 nan 8.150 nan 0.000 0.459 212 E N -0.445 119.717 120.200 -0.063 0.000 2.229 212 E HA 0.564 4.914 4.350 -0.000 0.000 0.283 212 E C -1.241 175.333 176.600 -0.044 0.000 1.030 212 E CA -0.333 56.023 56.400 -0.074 0.000 0.836 212 E CB 0.507 30.121 29.700 -0.144 0.000 1.068 212 E HN 0.376 nan 8.360 nan 0.000 0.401 213 I N 2.548 123.080 120.570 -0.064 0.000 2.841 213 I HA 0.234 4.404 4.170 -0.000 0.000 0.298 213 I C -1.383 174.671 176.117 -0.104 0.000 1.304 213 I CA -0.251 60.968 61.300 -0.135 0.000 1.019 213 I CB 2.572 40.309 38.000 -0.439 0.000 1.282 213 I HN 0.378 nan 8.210 nan 0.000 0.432 214 T N 7.393 121.890 114.554 -0.096 0.000 2.893 214 T HA 0.497 4.847 4.350 -0.000 0.000 0.324 214 T C -0.844 173.818 174.700 -0.064 0.000 1.082 214 T CA -0.207 61.853 62.100 -0.066 0.000 0.983 214 T CB 0.619 69.457 68.868 -0.049 0.000 1.005 214 T HN 0.293 nan 8.240 nan 0.000 0.475 215 L N 3.375 124.560 121.223 -0.063 0.000 2.305 215 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 215 L C -0.263 176.586 176.870 -0.035 0.000 1.013 215 L CA 0.213 55.007 54.840 -0.076 0.000 0.819 215 L CB 1.684 43.696 42.059 -0.079 0.000 1.227 215 L HN 0.549 nan 8.230 nan 0.000 0.417 216 T N 3.822 118.360 114.554 -0.027 0.000 3.109 216 T HA 0.344 4.694 4.350 -0.000 0.000 0.311 216 T C -1.128 173.662 174.700 0.149 0.000 1.011 216 T CA -0.302 61.841 62.100 0.073 0.000 1.026 216 T CB 0.365 69.265 68.868 0.053 0.000 1.047 216 T HN 0.440 nan 8.240 nan 0.000 0.448 217 W N 2.263 123.648 121.300 0.141 0.000 2.253 217 W HA 0.640 5.299 4.660 -0.001 0.000 0.348 217 W C 0.625 177.262 176.519 0.197 0.000 1.229 217 W CA -0.365 57.098 57.345 0.197 0.000 1.335 217 W CB 0.767 30.342 29.460 0.190 0.000 1.165 217 W HN 0.427 nan 8.180 nan 0.000 0.631 218 Q N 0.948 121.092 119.800 0.573 0.000 2.418 218 Q HA 0.439 4.779 4.340 -0.000 0.000 0.282 218 Q C -1.245 174.822 176.000 0.112 0.000 1.044 218 Q CA -1.296 54.679 55.803 0.286 0.000 0.813 218 Q CB 3.044 31.931 28.738 0.248 0.000 1.428 218 Q HN 0.386 nan 8.270 nan 0.000 0.402 219 R N 1.231 121.659 120.500 -0.120 0.000 2.476 219 R HA 0.213 4.553 4.340 -0.000 0.000 0.305 219 R C -1.059 175.121 176.300 -0.200 0.000 0.965 219 R CA -0.182 55.650 56.100 -0.446 0.000 0.867 219 R CB 0.697 30.634 30.300 -0.606 0.000 1.176 219 R HN 0.665 nan 8.270 nan 0.000 0.447 220 D N 3.263 123.570 120.400 -0.155 0.000 2.860 220 D HA -0.209 4.430 4.640 -0.000 0.000 0.229 220 D C 0.767 177.053 176.300 -0.024 0.000 1.169 220 D CA 2.166 56.127 54.000 -0.064 0.000 0.737 220 D CB -0.891 39.870 40.800 -0.066 0.000 1.080 220 D HN 1.051 nan 8.370 nan 0.000 0.424 221 G N -1.175 107.625 108.800 0.001 0.000 2.176 221 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.232 221 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.232 221 G C -0.013 174.883 174.900 -0.006 0.000 0.986 221 G CA 0.199 45.306 45.100 0.011 0.000 0.643 221 G HN 0.397 nan 8.290 nan 0.000 0.522 222 E N 2.220 122.413 120.200 -0.012 0.000 2.174 222 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 222 E C 0.418 177.026 176.600 0.013 0.000 0.992 222 E CA -0.308 56.086 56.400 -0.009 0.000 0.803 222 E CB 0.921 30.612 29.700 -0.015 0.000 1.090 222 E HN 0.499 nan 8.360 nan 0.000 0.396 223 D N 2.633 123.041 120.400 0.015 0.000 2.563 223 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 223 D C -0.051 176.286 176.300 0.062 0.000 1.159 223 D CA 0.147 54.169 54.000 0.037 0.000 0.869 223 D CB 0.866 41.676 40.800 0.018 0.000 1.203 223 D HN 0.210 nan 8.370 nan 0.000 0.478 224 Q N 0.630 120.492 119.800 0.104 0.000 2.129 224 Q HA 0.139 4.479 4.340 -0.000 0.000 0.274 224 Q C 0.764 176.823 176.000 0.097 0.000 0.854 224 Q CA -0.197 55.673 55.803 0.112 0.000 1.123 224 Q CB 0.242 29.093 28.738 0.189 0.000 1.226 224 Q HN 0.571 nan 8.270 nan 0.000 0.454 225 T N -0.279 114.317 114.554 0.071 0.000 2.778 225 T HA -0.211 4.138 4.350 -0.000 0.000 0.269 225 T C 1.116 175.842 174.700 0.042 0.000 1.050 225 T CA 1.657 63.790 62.100 0.055 0.000 1.137 225 T CB 0.113 69.001 68.868 0.034 0.000 0.860 225 T HN 0.410 nan 8.240 nan 0.000 0.468 226 Q N -0.094 119.727 119.800 0.035 0.000 2.356 226 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 226 Q C 0.508 176.521 176.000 0.021 0.000 0.901 226 Q CA 0.374 56.191 55.803 0.023 0.000 0.938 226 Q CB 0.558 29.305 28.738 0.016 0.000 1.081 226 Q HN 0.476 nan 8.270 nan 0.000 0.517 227 D N -0.609 119.810 120.400 0.031 0.000 2.501 227 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 227 D C -0.669 175.635 176.300 0.007 0.000 1.202 227 D CA 0.167 54.176 54.000 0.016 0.000 0.829 227 D CB 1.045 41.861 40.800 0.026 0.000 1.023 227 D HN -0.103 nan 8.370 nan 0.000 0.499 228 T N 0.397 114.976 114.554 0.041 0.000 2.823 228 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 228 T C -0.479 174.264 174.700 0.072 0.000 0.998 228 T CA -0.703 61.440 62.100 0.073 0.000 0.994 228 T CB 2.255 71.226 68.868 0.172 0.000 0.960 228 T HN -0.039 nan 8.240 nan 0.000 0.448 229 E N 2.991 123.253 120.200 0.104 0.000 2.046 229 E HA 0.374 4.724 4.350 -0.000 0.000 0.279 229 E C -1.237 175.417 176.600 0.090 0.000 0.989 229 E CA -0.688 55.776 56.400 0.105 0.000 0.798 229 E CB 0.473 30.289 29.700 0.193 0.000 1.086 229 E HN 0.322 nan 8.360 nan 0.000 0.399 230 L N 6.481 127.675 121.223 -0.047 0.000 2.287 230 L HA 0.341 4.681 4.340 -0.000 0.000 0.287 230 L C -0.708 175.958 176.870 -0.340 0.000 1.022 230 L CA -0.698 54.062 54.840 -0.133 0.000 0.814 230 L CB 1.408 43.437 42.059 -0.050 0.000 1.217 230 L HN 0.369 nan 8.230 nan 0.000 0.420 231 V N 1.520 121.065 119.914 -0.616 0.000 2.973 231 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 231 V C 0.207 176.107 176.094 -0.324 0.000 1.066 231 V CA -0.920 61.026 62.300 -0.590 0.000 1.021 231 V CB 1.326 32.569 31.823 -0.967 0.000 1.076 231 V HN 0.877 nan 8.190 nan 0.000 0.462 232 E N 1.065 121.128 120.200 -0.229 0.000 2.384 232 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 232 E C -0.157 176.395 176.600 -0.081 0.000 1.012 232 E CA -0.236 56.088 56.400 -0.126 0.000 0.901 232 E CB 0.606 30.247 29.700 -0.099 0.000 0.967 232 E HN 0.888 nan 8.360 nan 0.000 0.435 233 T N 5.174 119.715 114.554 -0.021 0.000 2.908 233 T HA 0.043 4.393 4.350 -0.000 0.000 0.301 233 T C 0.033 174.796 174.700 0.105 0.000 1.019 233 T CA 0.265 62.409 62.100 0.074 0.000 1.152 233 T CB 0.091 69.004 68.868 0.075 0.000 0.966 233 T HN 0.427 nan 8.240 nan 0.000 0.540 234 R N 3.418 124.022 120.500 0.175 0.000 2.670 234 R HA 0.547 4.887 4.340 -0.000 0.000 0.289 234 R C -3.145 173.295 176.300 0.233 0.000 0.965 234 R CA -2.552 53.651 56.100 0.172 0.000 0.899 234 R CB 1.230 31.585 30.300 0.092 0.000 1.173 234 R HN 0.276 nan 8.270 nan 0.000 0.456 235 P HA -0.021 nan 4.420 nan 0.000 0.267 235 P C 0.020 177.218 177.300 -0.171 0.000 1.205 235 P CA 0.130 63.103 63.100 -0.212 0.000 0.765 235 P CB 1.381 32.993 31.700 -0.147 0.000 0.828 236 A N 3.323 125.988 122.820 -0.258 0.000 2.119 236 A HA 0.269 4.588 4.320 -0.000 0.000 0.216 236 A C 1.706 179.215 177.584 -0.124 0.000 1.152 236 A CA 1.291 53.244 52.037 -0.140 0.000 0.708 236 A CB -1.105 17.806 19.000 -0.148 0.000 0.805 236 A HN 0.697 nan 8.150 nan 0.000 0.460 237 G N -0.154 108.543 108.800 -0.172 0.000 2.195 237 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.224 237 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.224 237 G C 0.332 175.157 174.900 -0.124 0.000 0.990 237 G CA 0.806 45.831 45.100 -0.126 0.000 0.639 237 G HN 0.791 nan 8.290 nan 0.000 0.514 238 D N -0.447 119.866 120.400 -0.145 0.000 2.433 238 D HA 0.436 5.076 4.640 -0.000 0.000 0.211 238 D C 1.606 177.823 176.300 -0.138 0.000 1.114 238 D CA 0.578 54.507 54.000 -0.117 0.000 0.837 238 D CB -0.186 40.557 40.800 -0.095 0.000 0.984 238 D HN 1.579 nan 8.370 nan 0.000 0.505 239 G N 0.098 108.774 108.800 -0.207 0.000 2.148 239 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.203 239 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.203 239 G C 0.321 175.088 174.900 -0.221 0.000 0.993 239 G CA 0.249 45.227 45.100 -0.203 0.000 0.661 239 G HN 0.816 nan 8.290 nan 0.000 0.518 240 T N -1.983 112.368 114.554 -0.338 0.000 2.910 240 T HA 0.861 5.211 4.350 -0.000 0.000 0.287 240 T C -0.320 173.946 174.700 -0.724 0.000 1.050 240 T CA -0.963 60.965 62.100 -0.286 0.000 1.011 240 T CB 2.478 71.271 68.868 -0.125 0.000 1.195 240 T HN 0.435 nan 8.240 nan 0.000 0.540 241 F N -0.250 119.423 119.950 -0.462 0.000 2.639 241 F HA 0.687 5.214 4.527 0.000 0.000 0.339 241 F C 0.332 175.674 175.800 -0.764 0.000 1.071 241 F CA -0.966 56.695 58.000 -0.565 0.000 0.994 241 F CB 2.219 40.878 39.000 -0.568 0.000 1.341 241 F HN 0.605 nan 8.300 nan 0.000 0.498 242 Q N 0.585 120.321 119.800 -0.107 0.000 2.456 242 Q HA 0.644 4.984 4.340 -0.000 0.000 0.283 242 Q C -1.521 174.714 176.000 0.391 0.000 1.084 242 Q CA -1.336 54.591 55.803 0.208 0.000 0.801 242 Q CB 3.756 32.664 28.738 0.284 0.000 1.434 242 Q HN 0.467 nan 8.270 nan 0.000 0.419 243 K N 1.366 122.066 120.400 0.500 0.000 2.589 243 K HA 0.351 4.671 4.320 -0.000 0.000 0.265 243 K C -2.091 174.633 176.600 0.206 0.000 0.935 243 K CA -0.524 55.922 56.287 0.265 0.000 0.850 243 K CB 1.772 34.441 32.500 0.282 0.000 1.372 243 K HN 0.781 nan 8.250 nan 0.000 0.420 244 W N 1.432 122.633 121.300 -0.166 0.000 3.032 244 W HA 0.798 5.458 4.660 -0.001 0.000 0.335 244 W C -1.738 174.653 176.519 -0.214 0.000 1.154 244 W CA -1.066 56.042 57.345 -0.395 0.000 1.204 244 W CB 1.429 30.244 29.460 -1.074 0.000 1.416 244 W HN 0.641 nan 8.180 nan 0.000 0.521 245 A N 2.095 125.082 122.820 0.278 0.000 2.318 245 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 245 A C -0.977 176.985 177.584 0.630 0.000 1.159 245 A CA -0.605 51.659 52.037 0.378 0.000 0.799 245 A CB 1.004 20.144 19.000 0.233 0.000 1.194 245 A HN 1.081 nan 8.150 nan 0.000 0.479 246 A N 1.779 124.913 122.820 0.523 0.000 2.365 246 A HA 0.820 5.139 4.320 -0.000 0.000 0.318 246 A C -0.253 177.252 177.584 -0.132 0.000 1.091 246 A CA -0.259 51.900 52.037 0.203 0.000 0.763 246 A CB 1.303 20.309 19.000 0.009 0.000 1.248 246 A HN 2.114 nan 8.150 nan 0.000 0.442 247 V N -0.355 119.230 119.914 -0.548 0.000 2.823 247 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 247 V C -0.546 175.212 176.094 -0.560 0.000 1.072 247 V CA -0.838 61.098 62.300 -0.607 0.000 0.937 247 V CB 1.473 32.731 31.823 -0.942 0.000 1.013 247 V HN 0.630 nan 8.190 nan 0.000 0.430 248 V N 3.929 123.599 119.914 -0.406 0.000 2.364 248 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 248 V C 0.156 176.015 176.094 -0.392 0.000 1.036 248 V CA -0.315 61.765 62.300 -0.366 0.000 0.880 248 V CB 1.276 32.957 31.823 -0.236 0.000 0.991 248 V HN 0.755 nan 8.190 nan 0.000 0.460 249 V N 8.337 127.968 119.914 -0.473 0.000 2.439 249 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 249 V C -2.225 173.748 176.094 -0.201 0.000 1.039 249 V CA -2.017 60.028 62.300 -0.426 0.000 0.913 249 V CB 1.798 33.268 31.823 -0.589 0.000 0.983 249 V HN 0.732 nan 8.190 nan 0.000 0.460 250 P HA 0.127 nan 4.420 nan 0.000 0.271 250 P C -0.064 177.241 177.300 0.009 0.000 1.226 250 P CA -0.150 62.946 63.100 -0.006 0.000 0.765 250 P CB 0.376 32.104 31.700 0.047 0.000 0.835 251 S N 2.713 118.417 115.700 0.007 0.000 2.593 251 S HA 0.192 4.661 4.470 -0.000 0.000 0.300 251 S C 1.446 176.078 174.600 0.053 0.000 1.267 251 S CA 0.457 58.674 58.200 0.028 0.000 1.065 251 S CB -0.808 62.416 63.200 0.041 0.000 0.807 251 S HN 0.994 nan 8.310 nan 0.000 0.499 252 G N 2.873 111.712 108.800 0.064 0.000 2.217 252 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 252 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 252 G C 0.468 175.426 174.900 0.097 0.000 0.990 252 G CA 0.393 45.538 45.100 0.075 0.000 0.627 252 G HN 0.750 nan 8.290 nan 0.000 0.522 253 Q N -0.171 119.697 119.800 0.113 0.000 2.246 253 Q HA 0.295 4.635 4.340 -0.000 0.000 0.202 253 Q C 1.767 177.922 176.000 0.259 0.000 0.883 253 Q CA 0.260 56.165 55.803 0.170 0.000 0.952 253 Q CB 0.227 29.083 28.738 0.197 0.000 1.078 253 Q HN 0.544 nan 8.270 nan 0.000 0.493 254 E N 1.505 121.834 120.200 0.215 0.000 2.097 254 E HA -0.279 4.070 4.350 -0.000 0.000 0.196 254 E C 1.805 178.621 176.600 0.360 0.000 1.000 254 E CA 1.759 58.322 56.400 0.271 0.000 0.804 254 E CB -0.117 29.758 29.700 0.292 0.000 0.740 254 E HN 0.504 nan 8.360 nan 0.000 0.454 255 Q N 0.382 120.343 119.800 0.268 0.000 2.297 255 Q HA -0.134 4.206 4.340 -0.000 0.000 0.208 255 Q C 1.790 177.901 176.000 0.185 0.000 0.981 255 Q CA 1.219 57.150 55.803 0.213 0.000 0.876 255 Q CB -0.253 28.567 28.738 0.138 0.000 0.921 255 Q HN 0.176 nan 8.270 nan 0.000 0.446 256 R N -0.322 120.280 120.500 0.169 0.000 2.148 256 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 256 R C -0.049 176.198 176.300 -0.089 0.000 1.103 256 R CA 0.642 56.735 56.100 -0.012 0.000 0.983 256 R CB -0.079 30.122 30.300 -0.165 0.000 0.874 256 R HN 0.282 nan 8.270 nan 0.000 0.451 257 Y N 0.830 121.224 120.300 0.157 0.000 2.304 257 Y HA 0.127 4.677 4.550 0.001 0.000 0.328 257 Y C 0.621 176.736 175.900 0.359 0.000 1.123 257 Y CA -0.283 57.971 58.100 0.256 0.000 1.218 257 Y CB 1.459 40.020 38.460 0.169 0.000 1.207 257 Y HN -0.077 nan 8.280 nan 0.000 0.495 258 T N -0.254 114.611 114.554 0.518 0.000 2.886 258 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 258 T C -0.946 173.815 174.700 0.102 0.000 1.012 258 T CA -0.899 61.343 62.100 0.238 0.000 0.982 258 T CB 1.003 69.910 68.868 0.066 0.000 1.018 258 T HN 0.767 nan 8.240 nan 0.000 0.451 259 c N 4.316 122.650 118.600 -0.444 0.000 2.341 259 c HA 0.601 5.171 4.570 -0.000 0.000 0.338 259 c C -0.397 173.322 174.090 -0.619 0.000 1.257 259 c CA -0.348 55.496 56.329 -0.809 0.000 1.883 259 c CB -0.644 41.121 42.510 -1.241 0.000 2.334 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.244 123.175 119.070 -0.232 0.000 2.505 260 H HA 0.511 5.067 4.556 0.000 0.000 0.338 260 H C -0.869 174.380 175.328 -0.132 0.000 1.057 260 H CA -0.237 55.735 56.048 -0.127 0.000 1.202 260 H CB 1.864 31.587 29.762 -0.065 0.000 1.466 260 H HN 0.534 nan 8.280 nan 0.000 0.499 261 V N 4.063 123.964 119.914 -0.022 0.000 2.444 261 V HA 0.250 4.370 4.120 -0.000 0.000 0.294 261 V C -0.187 175.894 176.094 -0.022 0.000 1.022 261 V CA -0.757 61.509 62.300 -0.056 0.000 0.850 261 V CB 1.955 33.724 31.823 -0.090 0.000 0.992 261 V HN 0.710 nan 8.190 nan 0.000 0.426 262 Q N 3.735 123.517 119.800 -0.030 0.000 2.330 262 Q HA 0.578 4.918 4.340 -0.000 0.000 0.269 262 Q C -1.079 174.918 176.000 -0.004 0.000 1.022 262 Q CA -0.482 55.312 55.803 -0.014 0.000 0.796 262 Q CB 2.169 30.891 28.738 -0.027 0.000 1.271 262 Q HN 0.868 nan 8.270 nan 0.000 0.450 263 H N 1.462 120.472 119.070 -0.100 0.000 3.046 263 H HA 0.079 4.635 4.556 -0.000 0.000 0.361 263 H C 0.028 175.323 175.328 -0.055 0.000 1.235 263 H CA -0.263 55.715 56.048 -0.115 0.000 1.146 263 H CB 1.985 31.644 29.762 -0.171 0.000 1.859 263 H HN 0.868 nan 8.280 nan 0.000 0.548 264 E N 2.340 122.222 120.200 -0.530 0.000 2.169 264 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 264 E C 1.250 177.831 176.600 -0.032 0.000 1.016 264 E CA 1.823 58.058 56.400 -0.274 0.000 0.817 264 E CB -0.349 29.121 29.700 -0.384 0.000 0.736 264 E HN 0.727 nan 8.360 nan 0.000 0.462 265 G N 0.077 108.986 108.800 0.182 0.000 3.233 265 G HA2 0.162 4.122 3.960 -0.000 0.000 0.227 265 G HA3 0.162 4.122 3.960 -0.000 0.000 0.227 265 G C 0.140 175.145 174.900 0.174 0.000 1.175 265 G CA -0.361 44.880 45.100 0.235 0.000 0.781 265 G HN 0.046 nan 8.290 nan 0.000 0.542 266 L N 1.487 122.792 121.223 0.137 0.000 2.262 266 L HA 0.287 4.626 4.340 -0.000 0.000 0.288 266 L C -0.979 175.921 176.870 0.050 0.000 1.035 266 L CA -1.909 52.980 54.840 0.081 0.000 0.820 266 L CB 2.024 44.123 42.059 0.067 0.000 1.204 266 L HN -0.079 nan 8.230 nan 0.000 0.424 267 P HA -0.189 nan 4.420 nan 0.000 0.219 267 P C -0.246 177.067 177.300 0.021 0.000 1.153 267 P CA 1.550 64.668 63.100 0.029 0.000 0.865 267 P CB 0.211 31.927 31.700 0.027 0.000 0.788 268 K N -1.680 118.733 120.400 0.022 0.000 2.532 268 K HA 0.455 4.775 4.320 -0.000 0.000 0.265 268 K C -2.909 173.704 176.600 0.022 0.000 0.948 268 K CA -2.334 53.965 56.287 0.019 0.000 0.842 268 K CB 1.788 34.298 32.500 0.018 0.000 1.392 268 K HN -0.253 nan 8.250 nan 0.000 0.436 269 P HA 0.103 nan 4.420 nan 0.000 0.269 269 P C -0.903 176.414 177.300 0.028 0.000 1.215 269 P CA -0.233 62.885 63.100 0.030 0.000 0.780 269 P CB 0.473 32.199 31.700 0.043 0.000 0.898 270 L N 1.227 122.456 121.223 0.009 0.000 2.343 270 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 270 L C 0.363 177.191 176.870 -0.070 0.000 1.056 270 L CA -0.263 54.563 54.840 -0.025 0.000 0.804 270 L CB 1.180 43.213 42.059 -0.043 0.000 1.203 270 L HN 0.256 nan 8.230 nan 0.000 0.440 271 T N 3.763 118.247 114.554 -0.117 0.000 2.833 271 T HA 0.568 4.918 4.350 -0.000 0.000 0.297 271 T C -0.258 174.310 174.700 -0.220 0.000 1.015 271 T CA -0.444 61.473 62.100 -0.304 0.000 0.963 271 T CB 0.690 69.457 68.868 -0.168 0.000 0.955 271 T HN 0.260 nan 8.240 nan 0.000 0.449 272 L N 2.869 123.938 121.223 -0.257 0.000 2.334 272 L HA 0.740 5.080 4.340 -0.000 0.000 0.272 272 L C 0.291 177.127 176.870 -0.056 0.000 1.020 272 L CA -1.135 53.629 54.840 -0.128 0.000 0.812 272 L CB 1.641 43.626 42.059 -0.124 0.000 1.264 272 L HN 0.382 nan 8.230 nan 0.000 0.439 273 R N 1.370 121.901 120.500 0.051 0.000 2.604 273 R HA 0.238 4.578 4.340 -0.000 0.000 0.281 273 R C -1.508 174.927 176.300 0.224 0.000 1.020 273 R CA -0.643 55.560 56.100 0.170 0.000 0.899 273 R CB 2.111 32.480 30.300 0.115 0.000 1.205 273 R HN 0.711 nan 8.270 nan 0.000 0.450 274 W N 6.209 127.614 121.300 0.175 0.000 2.368 274 W HA 0.144 4.803 4.660 -0.001 0.000 0.316 274 W C -0.785 175.784 176.519 0.083 0.000 1.375 274 W CA 0.638 58.061 57.345 0.131 0.000 1.261 274 W CB 0.546 30.107 29.460 0.168 0.000 1.298 274 W HN 0.824 nan 8.180 nan 0.000 0.539 275 E N 0.000 119.938 120.200 -0.437 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.227 56.400 -0.288 0.000 0.976 275 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440