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_A 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 0.000 174.821 174.900 -0.131 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 0.935 116.519 115.700 -0.194 0.000 2.585 2 S HA 0.587 5.057 4.470 -0.000 0.000 0.273 2 S C -0.245 174.070 174.600 -0.475 0.000 1.339 2 S CA -0.311 57.788 58.200 -0.168 0.000 1.028 2 S CB 0.584 63.726 63.200 -0.098 0.000 0.906 2 S HN 0.564 nan 8.310 nan 0.000 0.528 3 H N 0.124 119.208 119.070 0.023 0.000 2.946 3 H HA 0.632 5.188 4.556 -0.000 0.000 0.365 3 H C -0.714 174.616 175.328 0.002 0.000 1.197 3 H CA -0.689 55.354 56.048 -0.008 0.000 1.131 3 H CB 2.069 31.775 29.762 -0.094 0.000 1.849 3 H HN 0.718 nan 8.280 nan 0.000 0.555 4 S N 1.036 116.825 115.700 0.150 0.000 2.540 4 S HA 0.500 4.970 4.470 -0.000 0.000 0.275 4 S C -0.668 174.025 174.600 0.155 0.000 1.123 4 S CA -0.944 57.330 58.200 0.124 0.000 0.907 4 S CB 2.432 65.674 63.200 0.070 0.000 1.081 4 S HN 0.587 nan 8.310 nan 0.000 0.476 5 M N 3.246 122.951 119.600 0.175 0.000 2.227 5 M HA 0.604 5.084 4.480 -0.000 0.000 0.335 5 M C -1.210 175.175 176.300 0.141 0.000 1.053 5 M CA -0.344 55.083 55.300 0.210 0.000 0.973 5 M CB 1.022 33.800 32.600 0.296 0.000 1.623 5 M HN 0.717 nan 8.290 nan 0.000 0.434 6 R N 3.778 124.272 120.500 -0.010 0.000 2.686 6 R HA 0.449 4.789 4.340 -0.000 0.000 0.283 6 R C -2.017 173.868 176.300 -0.692 0.000 0.978 6 R CA -0.602 55.319 56.100 -0.298 0.000 0.897 6 R CB 1.852 31.853 30.300 -0.497 0.000 1.192 6 R HN 0.697 nan 8.270 nan 0.000 0.457 7 Y N 1.293 121.125 120.300 -0.779 0.000 2.364 7 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 7 Y C -0.399 174.715 175.900 -1.310 0.000 0.975 7 Y CA -0.526 56.992 58.100 -0.970 0.000 1.089 7 Y CB 1.527 39.430 38.460 -0.928 0.000 1.192 7 Y HN 0.363 nan 8.280 nan 0.000 0.454 8 F N 3.801 123.366 119.950 -0.641 0.000 2.493 8 F HA 0.620 5.147 4.527 -0.000 0.000 0.329 8 F C -1.145 174.229 175.800 -0.710 0.000 1.126 8 F CA -1.179 56.533 58.000 -0.480 0.000 0.937 8 F CB 1.105 39.957 39.000 -0.247 0.000 1.146 8 F HN 0.191 nan 8.300 nan 0.000 0.442 9 F N 0.364 120.362 119.950 0.080 0.000 2.565 9 F HA 0.683 5.210 4.527 -0.000 0.000 0.313 9 F C -0.235 175.506 175.800 -0.098 0.000 1.091 9 F CA -0.903 57.031 58.000 -0.110 0.000 0.915 9 F CB 2.554 41.546 39.000 -0.013 0.000 1.208 9 F HN 0.210 nan 8.300 nan 0.000 0.453 10 T N 1.194 115.716 114.554 -0.052 0.000 2.879 10 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 10 T C -0.819 173.925 174.700 0.073 0.000 0.993 10 T CA -0.743 61.377 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 2.089 117.914 115.700 0.208 0.000 2.454 11 S HA 0.706 5.176 4.470 -0.000 0.000 0.306 11 S C -0.509 174.217 174.600 0.211 0.000 1.100 11 S CA -0.603 57.763 58.200 0.276 0.000 1.087 11 S CB 0.935 64.353 63.200 0.364 0.000 1.019 11 S HN 0.514 nan 8.310 nan 0.000 0.480 12 V N 3.783 123.796 119.914 0.165 0.000 2.483 12 V HA 0.441 4.560 4.120 -0.000 0.000 0.297 12 V C 0.061 176.229 176.094 0.123 0.000 1.027 12 V CA -0.990 61.384 62.300 0.122 0.000 0.855 12 V CB 1.797 33.661 31.823 0.068 0.000 0.995 12 V HN 0.953 nan 8.190 nan 0.000 0.424 13 S N 4.873 120.655 115.700 0.136 0.000 2.564 13 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 13 S C 0.054 174.704 174.600 0.084 0.000 1.333 13 S CA -0.663 57.612 58.200 0.124 0.000 1.048 13 S CB 0.662 63.959 63.200 0.161 0.000 0.900 13 S HN 0.701 nan 8.310 nan 0.000 0.505 14 R N 1.818 122.360 120.500 0.070 0.000 2.724 14 R HA 0.297 4.637 4.340 -0.000 0.000 0.284 14 R C -2.917 173.411 176.300 0.046 0.000 1.481 14 R CA -1.812 54.317 56.100 0.048 0.000 1.652 14 R CB 0.557 30.881 30.300 0.040 0.000 1.175 14 R HN 0.481 nan 8.270 nan 0.000 0.613 15 P HA -0.003 nan 4.420 nan 0.000 0.267 15 P C 0.972 178.293 177.300 0.035 0.000 1.209 15 P CA 0.918 64.048 63.100 0.050 0.000 0.763 15 P CB 1.109 32.845 31.700 0.061 0.000 0.816 16 G N 4.306 113.125 108.800 0.031 0.000 3.444 16 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.222 16 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.222 16 G C 0.588 175.501 174.900 0.022 0.000 1.358 16 G CA 0.255 45.369 45.100 0.024 0.000 0.880 16 G HN 0.718 nan 8.290 nan 0.000 0.555 17 R N 1.735 122.248 120.500 0.022 0.000 4.609 17 R HA 0.517 4.857 4.340 -0.000 0.000 0.235 17 R C 0.972 177.286 176.300 0.024 0.000 1.836 17 R CA 0.773 56.885 56.100 0.019 0.000 1.564 17 R CB -0.579 29.730 30.300 0.014 0.000 1.382 17 R HN 2.089 nan 8.270 nan 0.000 0.776 18 G N 1.213 110.029 108.800 0.027 0.000 2.660 18 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.247 18 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.247 18 G C -0.993 173.931 174.900 0.040 0.000 1.328 18 G CA -0.541 44.577 45.100 0.031 0.000 0.884 18 G HN 0.475 nan 8.290 nan 0.000 0.531 19 E N 1.836 122.062 120.200 0.042 0.000 2.481 19 E HA 0.366 4.715 4.350 -0.000 0.000 0.263 19 E C -1.221 175.420 176.600 0.067 0.000 0.992 19 E CA -0.195 56.237 56.400 0.053 0.000 0.938 19 E CB 0.413 30.145 29.700 0.052 0.000 0.933 19 E HN 0.428 nan 8.360 nan 0.000 0.453 20 P HA -0.011 nan 4.420 nan 0.000 0.270 20 P C -0.729 176.645 177.300 0.124 0.000 1.227 20 P CA -0.112 63.053 63.100 0.108 0.000 0.788 20 P CB 0.489 32.270 31.700 0.135 0.000 0.926 21 R N 1.033 121.606 120.500 0.122 0.000 2.254 21 R HA 0.464 4.804 4.340 -0.000 0.000 0.318 21 R C -1.410 175.014 176.300 0.206 0.000 1.031 21 R CA -0.471 55.701 56.100 0.119 0.000 0.905 21 R CB -0.744 29.592 30.300 0.060 0.000 1.050 21 R HN 0.396 nan 8.270 nan 0.000 0.456 22 F N 6.399 126.383 119.950 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 -1.112 56.947 58.000 0.098 0.000 0.937 22 F CB 1.093 40.201 39.000 0.179 0.000 1.146 22 F HN 0.319 nan 8.300 nan 0.000 0.442 23 I N 5.615 125.877 120.570 -0.514 0.000 2.466 23 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 23 I C -0.626 175.131 176.117 -0.601 0.000 1.026 23 I CA -0.817 60.248 61.300 -0.392 0.000 1.078 23 I CB 1.231 39.100 38.000 -0.218 0.000 1.249 23 I HN 0.730 nan 8.210 nan 0.000 0.429 24 A N 6.525 129.133 122.820 -0.354 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 -0.174 0.000 1.125 24 A CA -0.503 51.392 52.037 -0.237 0.000 0.785 24 A CB 1.824 20.929 19.000 0.176 0.000 1.221 24 A HN 0.631 nan 8.150 nan 0.000 0.463 25 V N -0.778 118.994 119.914 -0.238 0.000 3.102 25 V HA 1.033 5.153 4.120 -0.000 0.000 0.312 25 V C 0.043 175.980 176.094 -0.262 0.000 1.135 25 V CA -0.249 61.942 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 0.097 108.592 108.800 -0.509 0.000 2.682 26 G HA2 0.714 4.673 3.960 -0.000 0.000 0.300 26 G HA3 0.714 4.673 3.960 -0.000 0.000 0.300 26 G C -2.336 172.144 174.900 -0.701 0.000 1.391 26 G CA -0.618 43.923 45.100 -0.931 0.000 0.990 26 G HN 0.708 nan 8.290 nan 0.000 0.501 27 Y N 0.246 120.417 120.300 -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 0.370 0.000 0.994 27 Y CA -0.744 57.488 58.100 0.219 0.000 1.031 27 Y CB 2.899 41.506 38.460 0.245 0.000 1.246 27 Y HN 0.407 nan 8.280 nan 0.000 0.449 28 V N 4.629 124.870 119.914 0.545 0.000 2.398 28 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 28 V C 0.041 176.354 176.094 0.365 0.000 1.026 28 V CA -0.687 61.803 62.300 0.316 0.000 0.868 28 V CB 1.093 32.970 31.823 0.090 0.000 0.982 28 V HN 0.982 nan 8.190 nan 0.000 0.443 29 D N 3.191 123.770 120.400 0.298 0.000 3.750 29 D HA -0.257 4.382 4.640 -0.000 0.000 0.149 29 D C 0.559 177.061 176.300 0.337 0.000 0.867 29 D CA 2.047 56.204 54.000 0.261 0.000 1.010 29 D CB -0.195 40.774 40.800 0.282 0.000 0.462 29 D HN 0.732 nan 8.370 nan 0.000 0.436 30 D N 0.693 121.346 120.400 0.422 0.000 2.342 30 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 30 D C -0.160 176.567 176.300 0.710 0.000 1.101 30 D CA 0.419 54.721 54.000 0.504 0.000 0.837 30 D CB 0.262 41.324 40.800 0.436 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 0.160 4.510 4.350 -0.000 0.000 0.285 31 T C 0.109 174.969 174.700 0.266 0.000 0.981 31 T CA -0.514 61.852 62.100 0.443 0.000 0.965 31 T CB 2.437 71.543 68.868 0.395 0.000 0.927 31 T HN -0.044 nan 8.240 nan 0.000 0.448 32 Q N 2.369 122.076 119.800 -0.155 0.000 2.314 32 Q HA 0.289 4.629 4.340 -0.000 0.000 0.258 32 Q C -0.223 175.644 176.000 -0.221 0.000 0.954 32 Q CA -0.208 55.185 55.803 -0.683 0.000 0.890 32 Q CB 0.337 28.605 28.738 -0.783 0.000 1.210 32 Q HN 0.824 nan 8.270 nan 0.000 0.410 33 F N 2.091 121.790 119.950 -0.419 0.000 2.834 33 F HA 0.309 4.836 4.527 -0.000 0.000 0.332 33 F C -0.398 175.190 175.800 -0.354 0.000 1.056 33 F CA -0.443 57.258 58.000 -0.499 0.000 1.178 33 F CB 0.180 38.712 39.000 -0.779 0.000 1.037 33 F HN 0.188 nan 8.300 nan 0.000 0.580 34 V N 0.342 119.825 119.914 -0.719 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 -0.276 0.000 1.190 34 V CA -1.249 60.830 62.300 -0.368 0.000 1.037 34 V CB 2.027 33.661 31.823 -0.315 0.000 1.060 34 V HN 0.577 nan 8.190 nan 0.000 0.437 35 R N 1.183 121.630 120.500 -0.089 0.000 2.692 35 R HA 0.822 5.161 4.340 -0.000 0.000 0.269 35 R C -2.195 174.171 176.300 0.110 0.000 1.030 35 R CA -0.602 55.467 56.100 -0.051 0.000 0.882 35 R CB 1.821 32.057 30.300 -0.105 0.000 1.250 35 R HN 1.014 nan 8.270 nan 0.000 0.465 36 F N 1.481 121.414 119.950 -0.029 0.000 2.569 36 F HA 0.554 5.080 4.527 -0.000 0.000 0.312 36 F C -1.663 174.141 175.800 0.007 0.000 1.109 36 F CA -0.879 57.143 58.000 0.037 0.000 0.919 36 F CB 2.390 41.474 39.000 0.140 0.000 1.211 36 F HN 0.750 nan 8.300 nan 0.000 0.446 37 D N 2.368 122.308 120.400 -0.768 0.000 2.629 37 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 37 D C 0.564 176.389 176.300 -0.792 0.000 1.126 37 D CA -0.069 53.595 54.000 -0.561 0.000 0.852 37 D CB 2.245 42.858 40.800 -0.311 0.000 1.335 37 D HN 0.525 nan 8.370 nan 0.000 0.518 38 S N 2.659 118.121 115.700 -0.396 0.000 2.387 38 S HA -0.204 4.265 4.470 -0.000 0.000 0.230 38 S C 0.927 175.447 174.600 -0.133 0.000 1.035 38 S CA 1.038 59.146 58.200 -0.154 0.000 1.014 38 S CB -0.079 63.191 63.200 0.116 0.000 0.836 38 S HN 0.489 nan 8.310 nan 0.000 0.466 39 D N 2.091 122.414 120.400 -0.128 0.000 2.328 39 D HA 0.489 5.129 4.640 -0.000 0.000 0.226 39 D C 0.549 176.786 176.300 -0.105 0.000 1.066 39 D CA 0.376 54.326 54.000 -0.083 0.000 0.861 39 D CB 0.108 40.873 40.800 -0.058 0.000 0.912 39 D HN 0.595 nan 8.370 nan 0.000 0.521 40 A N 0.271 122.987 122.820 -0.173 0.000 2.322 40 A HA 0.577 4.897 4.320 -0.000 0.000 0.269 40 A C 1.604 179.135 177.584 -0.089 0.000 1.094 40 A CA 0.143 52.094 52.037 -0.143 0.000 0.807 40 A CB 0.799 19.680 19.000 -0.198 0.000 1.047 40 A HN 0.125 nan 8.150 nan 0.000 0.487 41 A N 1.073 123.856 122.820 -0.061 0.000 1.908 41 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 41 A C 2.409 179.986 177.584 -0.011 0.000 1.181 41 A CA 2.613 54.631 52.037 -0.032 0.000 0.627 41 A CB -1.129 17.852 19.000 -0.032 0.000 0.818 41 A HN 1.620 nan 8.150 nan 0.000 0.445 42 S N -2.169 113.523 115.700 -0.013 0.000 2.387 42 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 42 S C 0.821 175.469 174.600 0.081 0.000 1.026 42 S CA 1.004 59.217 58.200 0.021 0.000 0.972 42 S CB -0.245 62.959 63.200 0.007 0.000 0.814 42 S HN 0.546 nan 8.310 nan 0.000 0.477 43 Q N 0.511 120.385 119.800 0.124 0.000 2.468 43 Q HA -0.139 4.201 4.340 -0.000 0.000 0.289 43 Q C -0.537 175.697 176.000 0.391 0.000 1.299 43 Q CA 0.932 56.927 55.803 0.321 0.000 0.838 43 Q CB -1.606 27.264 28.738 0.220 0.000 1.195 43 Q HN 0.740 nan 8.270 nan 0.000 0.456 44 R N -0.578 120.143 120.500 0.368 0.000 2.837 44 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 44 R C -0.057 176.485 176.300 0.405 0.000 0.993 44 R CA -1.266 55.013 56.100 0.298 0.000 0.931 44 R CB 0.983 31.375 30.300 0.155 0.000 1.206 44 R HN 0.081 nan 8.270 nan 0.000 0.474 45 M N 1.776 121.582 119.600 0.344 0.000 2.200 45 M HA 0.126 4.606 4.480 -0.000 0.000 0.355 45 M C -0.793 175.679 176.300 0.286 0.000 1.283 45 M CA 0.907 56.432 55.300 0.375 0.000 1.124 45 M CB 0.520 33.336 32.600 0.361 0.000 1.625 45 M HN 0.390 nan 8.290 nan 0.000 0.463 46 E N 6.281 126.561 120.200 0.134 0.000 2.212 46 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 46 E C -2.521 173.974 176.600 -0.175 0.000 0.902 46 E CA -2.129 54.163 56.400 -0.178 0.000 0.779 46 E CB 1.294 30.913 29.700 -0.134 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 -0.244 176.958 177.300 -0.163 0.000 1.227 47 P CA -0.269 62.751 63.100 -0.133 0.000 0.781 47 P CB 0.918 32.481 31.700 -0.228 0.000 0.906 48 R N 0.836 121.229 120.500 -0.178 0.000 2.549 48 R HA 0.475 4.815 4.340 -0.000 0.000 0.344 48 R C 0.093 176.264 176.300 -0.216 0.000 0.979 48 R CA -0.302 55.681 56.100 -0.195 0.000 1.140 48 R CB 0.632 30.804 30.300 -0.213 0.000 1.377 48 R HN 0.529 nan 8.270 nan 0.000 0.541 49 A N 1.653 124.287 122.820 -0.310 0.000 2.393 49 A HA 0.570 4.890 4.320 -0.000 0.000 0.306 49 A C -2.047 175.301 177.584 -0.394 0.000 1.050 49 A CA -1.320 50.474 52.037 -0.404 0.000 0.724 49 A CB 1.942 20.442 19.000 -0.834 0.000 1.248 49 A HN -0.175 nan 8.150 nan 0.000 0.424 50 P HA -0.129 nan 4.420 nan 0.000 0.220 50 P C 1.150 178.427 177.300 -0.038 0.000 1.148 50 P CA 1.229 64.276 63.100 -0.087 0.000 0.803 50 P CB -0.096 31.602 31.700 -0.004 0.000 0.782 51 W N -0.461 120.836 121.300 -0.005 0.000 2.825 51 W HA 0.124 4.784 4.660 -0.000 0.000 0.243 51 W C 1.100 177.612 176.519 -0.013 0.000 1.293 51 W CA -0.236 57.101 57.345 -0.014 0.000 1.403 51 W CB -1.124 28.310 29.460 -0.042 0.000 1.134 51 W HN -0.107 nan 8.180 nan 0.000 0.666 52 I N 1.143 121.494 120.570 -0.366 0.000 4.070 52 I HA 0.038 4.208 4.170 -0.000 0.000 0.328 52 I C 2.161 178.344 176.117 0.111 0.000 1.298 52 I CA 0.564 61.716 61.300 -0.246 0.000 1.173 52 I CB -0.084 37.562 38.000 -0.590 0.000 1.051 52 I HN -0.188 nan 8.210 nan 0.000 0.409 53 E N 0.683 120.937 120.200 0.089 0.000 2.130 53 E HA -0.291 4.058 4.350 -0.000 0.000 0.196 53 E C 1.244 177.967 176.600 0.204 0.000 0.998 53 E CA 1.492 57.973 56.400 0.134 0.000 0.806 53 E CB -0.205 29.495 29.700 0.000 0.000 0.738 53 E HN 0.697 nan 8.360 nan 0.000 0.459 54 Q N 0.884 120.776 119.800 0.154 0.000 2.228 54 Q HA 0.139 4.479 4.340 -0.000 0.000 0.211 54 Q C 0.067 176.161 176.000 0.156 0.000 0.890 54 Q CA -0.093 55.800 55.803 0.149 0.000 0.953 54 Q CB 0.314 29.116 28.738 0.106 0.000 1.053 54 Q HN -0.004 nan 8.270 nan 0.000 0.471 55 E N 1.249 121.548 120.200 0.164 0.000 2.391 55 E HA 0.211 4.561 4.350 -0.000 0.000 0.255 55 E C 0.308 177.020 176.600 0.186 0.000 1.187 55 E CA 0.303 56.707 56.400 0.007 0.000 0.941 55 E CB 0.690 30.058 29.700 -0.554 0.000 1.010 55 E HN 0.429 nan 8.360 nan 0.000 0.458 56 G N 0.670 109.571 108.800 0.168 0.000 2.616 56 G HA2 0.176 4.136 3.960 -0.000 0.000 0.268 56 G HA3 0.176 4.136 3.960 -0.000 0.000 0.268 56 G C -1.750 173.351 174.900 0.336 0.000 1.213 56 G CA -0.875 44.362 45.100 0.229 0.000 0.926 56 G HN 0.291 nan 8.290 nan 0.000 0.523 57 P HA -0.073 nan 4.420 nan 0.000 0.222 57 P C 1.312 178.762 177.300 0.250 0.000 1.147 57 P CA 0.934 64.215 63.100 0.301 0.000 0.790 57 P CB 0.352 32.169 31.700 0.195 0.000 0.780 58 E N -0.438 119.882 120.200 0.200 0.000 2.077 58 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 58 E C 2.017 178.707 176.600 0.149 0.000 0.989 58 E CA 1.260 57.754 56.400 0.157 0.000 0.800 58 E CB -1.218 28.569 29.700 0.144 0.000 0.746 58 E HN 0.243 nan 8.360 nan 0.000 0.452 59 Y N -0.949 119.355 120.300 0.007 0.000 2.153 59 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 59 Y C 1.823 177.571 175.900 -0.253 0.000 1.127 59 Y CA 2.058 60.067 58.100 -0.152 0.000 1.131 59 Y CB -0.544 37.714 38.460 -0.337 0.000 0.995 59 Y HN 0.091 nan 8.280 nan 0.000 0.505 60 W N 0.823 122.301 121.300 0.298 0.000 2.388 60 W HA -0.155 4.505 4.660 -0.000 0.000 0.294 60 W C 2.085 178.623 176.519 0.032 0.000 1.212 60 W CA 1.018 58.458 57.345 0.158 0.000 1.271 60 W CB -0.247 29.322 29.460 0.182 0.000 1.126 60 W HN 0.066 nan 8.180 nan 0.000 0.535 61 D N -0.626 119.907 120.400 0.221 0.000 2.117 61 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 61 D C 2.381 178.700 176.300 0.033 0.000 0.982 61 D CA 1.706 55.779 54.000 0.121 0.000 0.828 61 D CB -1.045 39.823 40.800 0.113 0.000 0.967 61 D HN 0.189 nan 8.370 nan 0.000 0.464 62 G N 1.058 109.850 108.800 -0.013 0.000 2.421 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 62 G C 1.545 176.350 174.900 -0.158 0.000 1.171 62 G CA 0.528 45.586 45.100 -0.071 0.000 0.775 62 G HN 0.138 nan 8.290 nan 0.000 0.543 63 E N 0.391 120.414 120.200 -0.295 0.000 2.106 63 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 63 E C 2.773 179.275 176.600 -0.163 0.000 0.984 63 E CA 1.087 57.292 56.400 -0.324 0.000 0.806 63 E CB -0.768 28.610 29.700 -0.537 0.000 0.750 63 E HN 0.313 nan 8.360 nan 0.000 0.458 64 T N 1.084 115.604 114.554 -0.057 0.000 2.746 64 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 64 T C 1.948 176.562 174.700 -0.143 0.000 1.039 64 T CA 1.479 63.547 62.100 -0.054 0.000 1.142 64 T CB -0.043 68.858 68.868 0.054 0.000 0.866 64 T HN 0.147 nan 8.240 nan 0.000 0.444 65 R N 0.942 121.386 120.500 -0.094 0.000 2.073 65 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 65 R C 2.286 178.523 176.300 -0.106 0.000 1.120 65 R CA 1.233 57.281 56.100 -0.086 0.000 0.967 65 R CB 0.002 30.274 30.300 -0.046 0.000 0.862 65 R HN 0.300 nan 8.270 nan 0.000 0.436 66 K N -0.025 120.307 120.400 -0.113 0.000 2.001 66 K HA -0.095 4.224 4.320 -0.000 0.000 0.208 66 K C 2.012 178.533 176.600 -0.130 0.000 1.048 66 K CA 1.388 57.623 56.287 -0.087 0.000 0.932 66 K CB -0.380 32.054 32.500 -0.110 0.000 0.715 66 K HN 0.062 nan 8.250 nan 0.000 0.437 67 V N 1.939 121.682 119.914 -0.283 0.000 2.594 67 V HA -0.238 3.881 4.120 -0.000 0.000 0.253 67 V C 1.894 177.779 176.094 -0.349 0.000 1.069 67 V CA 1.773 63.877 62.300 -0.327 0.000 1.082 67 V CB -0.231 31.430 31.823 -0.270 0.000 0.680 67 V HN 0.237 nan 8.190 nan 0.000 0.469 68 K N -0.596 119.567 120.400 -0.395 0.000 2.288 68 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 68 K C 2.112 178.589 176.600 -0.204 0.000 1.048 68 K CA 1.074 57.145 56.287 -0.359 0.000 0.956 68 K CB -0.212 32.126 32.500 -0.270 0.000 0.746 68 K HN 0.580 nan 8.250 nan 0.000 0.461 69 A N 0.248 122.997 122.820 -0.119 0.000 1.898 69 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 69 A C 1.533 179.063 177.584 -0.089 0.000 1.183 69 A CA 1.240 53.229 52.037 -0.080 0.000 0.622 69 A CB -0.596 18.379 19.000 -0.041 0.000 0.824 69 A HN 0.236 nan 8.150 nan 0.000 0.444 70 H N -0.289 118.635 119.070 -0.243 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 -0.439 0.000 1.092 70 H CA 1.636 57.530 56.048 -0.257 0.000 1.302 70 H CB -0.454 29.165 29.762 -0.239 0.000 1.373 70 H HN 0.497 nan 8.280 nan 0.000 0.497 71 S N -0.359 114.917 115.700 -0.707 0.000 2.359 71 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 71 S C 2.126 176.472 174.600 -0.424 0.000 1.035 71 S CA 1.308 58.816 58.200 -1.155 0.000 1.018 71 S CB -0.033 62.730 63.200 -0.727 0.000 0.876 71 S HN 0.335 nan 8.310 nan 0.000 0.448 72 Q N 0.495 120.155 119.800 -0.233 0.000 2.046 72 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 72 Q C 2.446 178.397 176.000 -0.081 0.000 0.975 72 Q CA 1.984 57.717 55.803 -0.116 0.000 0.836 72 Q CB -1.427 27.257 28.738 -0.089 0.000 0.896 72 Q HN 0.638 nan 8.270 nan 0.000 0.428 73 T N 0.235 114.733 114.554 -0.093 0.000 2.665 73 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 73 T C 1.526 176.209 174.700 -0.028 0.000 1.035 73 T CA 1.901 63.952 62.100 -0.081 0.000 1.151 73 T CB -0.369 68.417 68.868 -0.136 0.000 0.862 73 T HN 0.423 nan 8.240 nan 0.000 0.438 74 H N 0.996 120.028 119.070 -0.064 0.000 2.495 74 H HA 0.071 4.627 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 0.994 57.073 56.048 0.052 0.000 1.307 74 H CB -0.112 29.750 29.762 0.167 0.000 1.401 74 H HN 0.441 nan 8.280 nan 0.000 0.555 75 R N 0.073 120.642 120.500 0.115 0.000 2.299 75 R HA 0.051 4.391 4.340 -0.000 0.000 0.197 75 R C 1.189 177.505 176.300 0.027 0.000 0.971 75 R CA 0.607 56.755 56.100 0.080 0.000 1.030 75 R CB -0.201 30.130 30.300 0.053 0.000 0.932 75 R HN 0.116 nan 8.270 nan 0.000 0.477 76 V N 1.849 121.760 119.914 -0.005 0.000 2.488 76 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 76 V C 1.340 177.382 176.094 -0.086 0.000 1.046 76 V CA 1.768 64.039 62.300 -0.048 0.000 1.053 76 V CB -0.116 31.671 31.823 -0.061 0.000 0.679 76 V HN 0.299 nan 8.190 nan 0.000 0.458 77 D N 0.166 120.521 120.400 -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 1.000 54.911 54.000 -0.149 0.000 0.833 77 D CB -0.181 40.556 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 -0.058 0.000 1.081 78 L CA 1.511 56.367 54.840 0.027 0.000 0.752 78 L CB -0.587 41.548 42.059 0.127 0.000 0.896 78 L HN 0.104 nan 8.230 nan 0.000 0.433 79 G N -1.294 107.457 108.800 -0.083 0.000 2.394 79 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 79 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 79 G C 1.560 176.334 174.900 -0.209 0.000 1.176 79 G CA 1.085 46.121 45.100 -0.106 0.000 0.786 79 G HN 0.261 nan 8.290 nan 0.000 0.533 80 T N 1.559 115.925 114.554 -0.313 0.000 2.684 80 T HA -0.047 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 0.913 62.676 62.100 -0.561 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 0.496 121.382 121.223 -0.561 0.000 2.141 81 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 81 L C 2.858 179.646 176.870 -0.138 0.000 1.094 81 L CA 1.025 55.598 54.840 -0.444 0.000 0.763 81 L CB -0.519 40.929 42.059 -1.017 0.000 0.908 81 L HN 0.193 nan 8.230 nan 0.000 0.437 82 R N 0.576 120.982 120.500 -0.156 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 1.516 57.594 56.100 -0.037 0.000 0.960 82 R CB -0.402 29.863 30.300 -0.058 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 -0.085 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 0.592 45.660 45.100 -0.053 0.000 0.779 83 G HN 0.299 nan 8.290 nan 0.000 0.543 84 Y N -0.135 120.068 120.300 -0.163 0.000 2.241 84 Y HA -0.071 4.478 4.550 -0.000 0.000 0.286 84 Y C 2.059 177.687 175.900 -0.454 0.000 1.166 84 Y CA 0.247 58.153 58.100 -0.323 0.000 1.203 84 Y CB -0.671 37.533 38.460 -0.426 0.000 0.977 84 Y HN 0.342 nan 8.280 nan 0.000 0.529 85 Y N -0.914 119.459 120.300 0.122 0.000 2.485 85 Y HA 0.154 4.704 4.550 -0.000 0.000 0.260 85 Y C 0.924 176.867 175.900 0.072 0.000 1.173 85 Y CA -0.424 57.739 58.100 0.106 0.000 1.252 85 Y CB -0.483 38.071 38.460 0.157 0.000 1.123 85 Y HN 0.054 nan 8.280 nan 0.000 0.524 86 N N 1.503 120.282 118.700 0.132 0.000 2.714 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 86 N C -0.665 174.904 175.510 0.097 0.000 1.014 86 N CA 0.388 53.490 53.050 0.088 0.000 0.735 86 N CB -0.441 38.086 38.487 0.066 0.000 0.924 86 N HN 0.476 nan 8.380 nan 0.000 0.540 87 Q N -0.384 119.477 119.800 0.101 0.000 2.256 87 Q HA 0.384 4.724 4.340 -0.000 0.000 0.232 87 Q C 0.285 176.325 176.000 0.067 0.000 0.965 87 Q CA -0.551 55.304 55.803 0.087 0.000 0.908 87 Q CB 1.264 30.023 28.738 0.034 0.000 1.209 87 Q HN 0.308 nan 8.270 nan 0.000 0.489 88 S N -0.003 115.749 115.700 0.087 0.000 2.585 88 S HA -0.038 4.432 4.470 -0.000 0.000 0.273 88 S C 0.746 175.393 174.600 0.079 0.000 1.339 88 S CA -0.203 58.042 58.200 0.075 0.000 1.028 88 S CB 0.887 64.135 63.200 0.079 0.000 0.906 88 S HN 0.731 nan 8.310 nan 0.000 0.528 89 E N 2.326 122.562 120.200 0.060 0.000 2.427 89 E HA 0.108 4.458 4.350 -0.000 0.000 0.196 89 E C 1.700 178.344 176.600 0.073 0.000 1.028 89 E CA 0.810 57.246 56.400 0.059 0.000 0.864 89 E CB -0.261 29.463 29.700 0.039 0.000 0.813 89 E HN 0.741 nan 8.360 nan 0.000 0.514 90 A N 0.391 123.254 122.820 0.072 0.000 1.970 90 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 90 A C 1.474 179.107 177.584 0.082 0.000 1.170 90 A CA 0.792 52.868 52.037 0.065 0.000 0.645 90 A CB -0.396 18.634 19.000 0.049 0.000 0.816 90 A HN 0.280 nan 8.150 nan 0.000 0.447 91 G N -0.403 108.473 108.800 0.128 0.000 2.444 91 G HA2 0.405 4.365 3.960 -0.000 0.000 0.268 91 G HA3 0.405 4.365 3.960 -0.000 0.000 0.268 91 G C -0.038 174.930 174.900 0.113 0.000 1.203 91 G CA 0.266 45.428 45.100 0.105 0.000 0.835 91 G HN 0.216 nan 8.290 nan 0.000 0.543 92 S N 0.498 116.163 115.700 -0.059 0.000 2.523 92 S HA 0.448 4.918 4.470 -0.000 0.000 0.275 92 S C -0.321 174.059 174.600 -0.368 0.000 1.281 92 S CA -0.410 57.744 58.200 -0.076 0.000 1.050 92 S CB 0.139 63.297 63.200 -0.070 0.000 0.937 92 S HN 0.629 nan 8.310 nan 0.000 0.492 93 H N 0.900 119.971 119.070 0.002 0.000 2.907 93 H HA 0.589 5.144 4.556 -0.000 0.000 0.361 93 H C -0.640 174.679 175.328 -0.014 0.000 1.194 93 H CA -0.547 55.462 56.048 -0.064 0.000 1.152 93 H CB 2.054 31.819 29.762 0.005 0.000 1.867 93 H HN 0.502 nan 8.280 nan 0.000 0.561 94 T N 1.482 116.051 114.554 0.025 0.000 2.881 94 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 94 T C -0.975 173.866 174.700 0.235 0.000 1.000 94 T CA -0.703 61.458 62.100 0.100 0.000 0.978 94 T CB 1.157 70.037 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 4.714 4.120 -0.000 0.000 0.303 95 V C -0.388 175.930 176.094 0.373 0.000 1.041 95 V CA -0.843 61.721 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 2.719 122.740 119.800 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 0.291 0.000 1.090 96 Q CA -0.781 55.199 55.803 0.296 0.000 0.809 96 Q CB 3.414 32.282 28.738 0.218 0.000 1.362 96 Q HN 0.678 nan 8.270 nan 0.000 0.431 97 R N 2.025 122.690 120.500 0.275 0.000 2.740 97 R HA 0.671 5.010 4.340 -0.000 0.000 0.273 97 R C -1.810 174.646 176.300 0.260 0.000 0.998 97 R CA -0.646 55.509 56.100 0.090 0.000 0.900 97 R CB 1.897 32.194 30.300 -0.005 0.000 1.223 97 R HN 0.632 nan 8.270 nan 0.000 0.466 98 M N 4.361 124.059 119.600 0.163 0.000 2.322 98 M HA 0.332 4.812 4.480 -0.000 0.000 0.285 98 M C -2.210 174.213 176.300 0.205 0.000 1.119 98 M CA -0.558 54.785 55.300 0.071 0.000 0.953 98 M CB 1.825 34.480 32.600 0.092 0.000 1.701 98 M HN 0.701 nan 8.290 nan 0.000 0.479 99 Y N 1.555 121.965 120.300 0.183 0.000 2.625 99 Y HA 0.961 5.511 4.550 -0.000 0.000 0.338 99 Y C -0.354 175.755 175.900 0.349 0.000 1.123 99 Y CA -0.348 57.957 58.100 0.341 0.000 1.046 99 Y CB 1.251 40.024 38.460 0.521 0.000 1.299 99 Y HN 0.994 nan 8.280 nan 0.000 0.464 100 G N -0.647 108.550 108.800 0.661 0.000 2.323 100 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 100 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 100 G C -1.677 173.554 174.900 0.551 0.000 1.278 100 G CA -0.399 45.025 45.100 0.540 0.000 0.860 100 G HN 1.670 nan 8.290 nan 0.000 0.504 101 c N -1.061 117.792 118.600 0.423 0.000 3.086 101 c HA 0.875 5.445 4.570 -0.000 0.000 0.311 101 c C -1.663 172.579 174.090 0.254 0.000 1.260 101 c CA -1.185 55.368 56.329 0.373 0.000 1.426 101 c CB 1.613 44.338 42.510 0.358 0.000 1.826 101 c HN 0.728 nan 8.230 nan 0.000 0.474 102 D N 1.233 121.723 120.400 0.150 0.000 2.362 102 D HA 0.685 5.325 4.640 -0.000 0.000 0.247 102 D C -0.005 176.283 176.300 -0.021 0.000 1.050 102 D CA -0.098 53.944 54.000 0.070 0.000 0.839 102 D CB 2.156 43.004 40.800 0.079 0.000 1.283 102 D HN 0.922 nan 8.370 nan 0.000 0.477 103 V N -1.142 118.796 119.914 0.041 0.000 3.103 103 V HA 0.989 5.109 4.120 -0.000 0.000 0.318 103 V C 0.673 176.819 176.094 0.087 0.000 1.114 103 V CA -0.800 61.544 62.300 0.073 0.000 1.020 103 V CB 1.496 33.395 31.823 0.128 0.000 1.085 103 V HN 0.479 nan 8.190 nan 0.000 0.446 104 G N 0.137 109.009 108.800 0.121 0.000 2.510 104 G HA2 0.397 4.357 3.960 -0.000 0.000 0.280 104 G HA3 0.397 4.357 3.960 -0.000 0.000 0.280 104 G C 0.721 175.753 174.900 0.220 0.000 1.386 104 G CA 0.128 45.297 45.100 0.115 0.000 1.047 104 G HN 0.887 nan 8.290 nan 0.000 0.527 105 S N 0.140 115.935 115.700 0.158 0.000 2.469 105 S HA -0.098 4.371 4.470 -0.000 0.000 0.238 105 S C 1.731 176.420 174.600 0.148 0.000 0.998 105 S CA 1.491 59.797 58.200 0.177 0.000 0.957 105 S CB -0.144 63.102 63.200 0.075 0.000 0.764 105 S HN 0.731 nan 8.310 nan 0.000 0.514 106 D N -1.495 118.993 120.400 0.147 0.000 2.350 106 D HA -0.065 4.575 4.640 -0.000 0.000 0.213 106 D C -0.038 176.384 176.300 0.203 0.000 1.031 106 D CA -0.042 54.005 54.000 0.078 0.000 0.861 106 D CB -0.379 40.462 40.800 0.069 0.000 0.926 106 D HN 0.326 nan 8.370 nan 0.000 0.520 107 W N 1.246 122.588 121.300 0.070 0.000 3.834 107 W HA -0.238 4.422 4.660 -0.000 0.000 0.320 107 W C -0.252 176.313 176.519 0.077 0.000 1.201 107 W CA -0.461 56.931 57.345 0.079 0.000 0.701 107 W CB -2.535 26.955 29.460 0.051 0.000 2.264 107 W HN 0.099 nan 8.180 nan 0.000 1.413 108 R N -0.087 120.572 120.500 0.266 0.000 2.536 108 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 108 R C 0.269 176.700 176.300 0.217 0.000 1.001 108 R CA -1.260 54.966 56.100 0.210 0.000 1.027 108 R CB 0.630 31.025 30.300 0.158 0.000 1.096 108 R HN -0.166 nan 8.270 nan 0.000 0.502 109 F N 1.862 121.850 119.950 0.063 0.000 2.623 109 F HA -0.138 4.389 4.527 -0.000 0.000 0.383 109 F C 0.473 176.302 175.800 0.048 0.000 1.077 109 F CA 0.394 58.423 58.000 0.049 0.000 1.268 109 F CB 0.432 39.447 39.000 0.025 0.000 1.053 109 F HN 0.361 nan 8.300 nan 0.000 0.571 110 L N 5.275 126.128 121.223 -0.616 0.000 2.670 110 L HA 0.414 4.754 4.340 -0.000 0.000 0.177 110 L C -0.024 176.246 176.870 -1.000 0.000 1.181 110 L CA 0.791 55.311 54.840 -0.533 0.000 0.856 110 L CB -0.143 41.764 42.059 -0.253 0.000 1.205 110 L HN 0.633 nan 8.230 nan 0.000 0.506 111 R N -1.614 118.237 120.500 -1.082 0.000 2.668 111 R HA 0.651 4.991 4.340 -0.000 0.000 0.272 111 R C -0.804 175.174 176.300 -0.538 0.000 1.019 111 R CA -0.454 55.181 56.100 -0.775 0.000 0.894 111 R CB 1.321 31.363 30.300 -0.429 0.000 1.228 111 R HN 0.179 nan 8.270 nan 0.000 0.460 112 G N 1.042 109.718 108.800 -0.207 0.000 2.453 112 G HA2 0.649 4.609 3.960 -0.000 0.000 0.323 112 G HA3 0.649 4.609 3.960 -0.000 0.000 0.323 112 G C -1.564 173.138 174.900 -0.330 0.000 1.198 112 G CA -0.439 44.706 45.100 0.075 0.000 0.959 112 G HN 0.356 nan 8.290 nan 0.000 0.482 113 Y N -0.632 119.837 120.300 0.283 0.000 2.499 113 Y HA 0.632 5.181 4.550 -0.000 0.000 0.347 113 Y C -0.243 175.900 175.900 0.404 0.000 0.987 113 Y CA -0.796 57.470 58.100 0.276 0.000 1.044 113 Y CB 2.955 41.545 38.460 0.216 0.000 1.245 113 Y HN 0.752 nan 8.280 nan 0.000 0.461 114 H N 1.962 121.283 119.070 0.418 0.000 3.289 114 H HA 0.370 4.925 4.556 -0.000 0.000 0.330 114 H C -1.767 173.856 175.328 0.492 0.000 1.187 114 H CA -0.592 55.723 56.048 0.444 0.000 1.601 114 H CB 0.711 30.681 29.762 0.345 0.000 1.997 114 H HN 0.698 nan 8.280 nan 0.000 0.489 115 Q N 3.539 123.397 119.800 0.097 0.000 2.377 115 Q HA 0.391 4.731 4.340 -0.000 0.000 0.279 115 Q C -1.616 174.543 176.000 0.265 0.000 1.049 115 Q CA -1.144 54.842 55.803 0.304 0.000 0.825 115 Q CB 2.485 31.413 28.738 0.318 0.000 1.401 115 Q HN 0.359 nan 8.270 nan 0.000 0.404 116 Y N -0.050 120.445 120.300 0.325 0.000 2.562 116 Y HA 0.825 5.375 4.550 -0.000 0.000 0.343 116 Y C -0.540 175.576 175.900 0.360 0.000 1.025 116 Y CA -0.703 57.609 58.100 0.352 0.000 1.082 116 Y CB 2.704 41.403 38.460 0.398 0.000 1.264 116 Y HN 0.862 nan 8.280 nan 0.000 0.478 117 A N 1.406 124.534 122.820 0.514 0.000 2.427 117 A HA 0.590 4.910 4.320 -0.000 0.000 0.298 117 A C -2.431 175.406 177.584 0.421 0.000 1.036 117 A CA -0.593 51.695 52.037 0.419 0.000 0.701 117 A CB 0.843 20.012 19.000 0.281 0.000 1.250 117 A HN 0.583 nan 8.150 nan 0.000 0.412 118 Y N 1.799 122.226 120.300 0.212 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 0.928 39.368 38.460 -0.032 0.000 1.194 118 Y HN 0.884 nan 8.280 nan 0.000 0.462 119 D N 4.390 124.632 120.400 -0.263 0.000 2.692 119 D HA -0.198 4.441 4.640 -0.000 0.000 0.233 119 D C 1.171 177.424 176.300 -0.078 0.000 1.172 119 D CA 1.771 55.624 54.000 -0.245 0.000 0.636 119 D CB -1.112 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 -0.662 108.143 108.800 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 0.065 0.000 0.976 120 G CA 0.799 45.921 45.100 0.036 0.000 0.655 120 G HN 0.517 nan 8.290 nan 0.000 0.533 121 K N 0.592 121.050 120.400 0.097 0.000 2.318 121 K HA 0.449 4.769 4.320 -0.000 0.000 0.249 121 K C -0.928 175.792 176.600 0.200 0.000 0.942 121 K CA -1.162 55.199 56.287 0.123 0.000 0.808 121 K CB 1.407 33.972 32.500 0.109 0.000 1.189 121 K HN 0.029 nan 8.250 nan 0.000 0.428 122 D N 1.765 122.280 120.400 0.191 0.000 2.533 122 D HA -0.110 4.530 4.640 -0.000 0.000 0.236 122 D C 0.066 176.531 176.300 0.274 0.000 1.137 122 D CA 0.662 54.804 54.000 0.236 0.000 0.867 122 D CB 0.328 41.236 40.800 0.180 0.000 1.170 122 D HN 0.496 nan 8.370 nan 0.000 0.474 123 Y N 2.794 123.230 120.300 0.227 0.000 2.331 123 Y HA 0.337 4.887 4.550 -0.000 0.000 0.282 123 Y C 0.326 176.320 175.900 0.157 0.000 1.140 123 Y CA 0.129 58.350 58.100 0.201 0.000 1.198 123 Y CB 0.498 39.101 38.460 0.238 0.000 1.159 123 Y HN 0.418 nan 8.280 nan 0.000 0.512 124 I N 0.582 121.313 120.570 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 60.506 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 6.062 129.197 122.820 0.525 0.000 2.488 125 A HA 0.640 4.959 4.320 -0.000 0.000 0.298 125 A C -1.748 176.176 177.584 0.567 0.000 1.044 125 A CA -0.541 51.823 52.037 0.544 0.000 0.693 125 A CB 1.414 20.624 19.000 0.350 0.000 1.272 125 A HN 0.684 nan 8.150 nan 0.000 0.402 126 L N 1.922 123.428 121.223 0.472 0.000 2.410 126 L HA 0.290 4.630 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 0.604 55.411 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 3.435 123.784 120.400 -0.084 0.000 2.138 127 K HA 0.033 4.353 4.320 -0.000 0.000 0.251 127 K C 0.906 177.471 176.600 -0.058 0.000 1.015 127 K CA -0.208 56.062 56.287 -0.027 0.000 0.917 127 K CB 0.622 33.107 32.500 -0.025 0.000 1.021 127 K HN 0.699 nan 8.250 nan 0.000 0.485 128 E N 1.366 121.542 120.200 -0.039 0.000 2.219 128 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 128 E C 0.850 177.426 176.600 -0.040 0.000 0.998 128 E CA 1.778 58.142 56.400 -0.061 0.000 0.818 128 E CB 0.110 29.782 29.700 -0.047 0.000 0.741 128 E HN 0.568 nan 8.360 nan 0.000 0.477 129 D N -0.023 120.353 120.400 -0.038 0.000 2.363 129 D HA -0.149 4.491 4.640 -0.000 0.000 0.226 129 D C 1.139 177.412 176.300 -0.045 0.000 1.020 129 D CA 0.229 54.214 54.000 -0.026 0.000 0.892 129 D CB -0.356 40.427 40.800 -0.028 0.000 0.900 129 D HN 0.355 nan 8.370 nan 0.000 0.531 130 L N -1.354 119.820 121.223 -0.083 0.000 4.001 130 L HA -0.297 4.043 4.340 -0.000 0.000 0.413 130 L C 1.323 178.080 176.870 -0.188 0.000 1.185 130 L CA 0.526 55.288 54.840 -0.131 0.000 0.963 130 L CB -1.268 40.756 42.059 -0.058 0.000 1.976 130 L HN 0.157 nan 8.230 nan 0.000 0.939 131 R N -1.211 119.177 120.500 -0.187 0.000 2.342 131 R HA 0.196 4.536 4.340 -0.000 0.000 0.204 131 R C 0.840 176.992 176.300 -0.247 0.000 0.882 131 R CA 0.825 56.821 56.100 -0.173 0.000 1.041 131 R CB 0.809 31.059 30.300 -0.084 0.000 1.188 131 R HN 0.475 nan 8.270 nan 0.000 0.598 132 S N -1.024 114.504 115.700 -0.288 0.000 2.709 132 S HA 0.543 5.013 4.470 -0.000 0.000 0.302 132 S C -1.074 173.294 174.600 -0.388 0.000 1.127 132 S CA -0.957 57.094 58.200 -0.248 0.000 0.905 132 S CB 1.352 64.515 63.200 -0.061 0.000 1.151 132 S HN 0.155 nan 8.310 nan 0.000 0.510 133 W N -0.078 121.276 121.300 0.090 0.000 2.655 133 W HA 0.609 5.269 4.660 -0.000 0.000 0.358 133 W C -0.467 176.092 176.519 0.066 0.000 1.100 133 W CA -0.643 56.769 57.345 0.111 0.000 1.195 133 W CB 1.904 31.434 29.460 0.117 0.000 1.403 133 W HN 0.526 nan 8.180 nan 0.000 0.589 134 T N 2.289 117.037 114.554 0.323 0.000 2.912 134 T HA 0.570 4.920 4.350 -0.000 0.000 0.326 134 T C -0.522 174.251 174.700 0.120 0.000 1.080 134 T CA -0.456 61.748 62.100 0.174 0.000 1.000 134 T CB 0.371 69.329 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 1.371 178.879 177.584 -0.126 0.000 1.257 135 A CA -0.464 51.493 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 2.735 125.461 122.820 -0.157 0.000 1.841 136 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 136 A C 1.032 178.565 177.584 -0.084 0.000 1.199 136 A CA 2.268 54.253 52.037 -0.086 0.000 0.621 136 A CB -0.509 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 -0.137 0.000 2.831 137 D HA 0.378 5.018 4.640 -0.000 0.000 0.240 137 D C 0.938 177.124 176.300 -0.189 0.000 1.183 137 D CA -0.572 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 0.156 4.636 4.480 -0.000 0.000 0.265 138 M C 2.024 178.087 176.300 -0.394 0.000 1.071 138 M CA 1.424 56.574 55.300 -0.250 0.000 1.140 138 M CB -1.294 31.186 32.600 -0.200 0.000 1.369 138 M HN 0.615 nan 8.290 nan 0.000 0.423 139 A N 0.363 122.912 122.820 -0.452 0.000 1.873 139 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 139 A C 2.389 179.643 177.584 -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 17.720 19.000 -0.599 0.000 0.823 139 A HN 0.454 nan 8.150 nan 0.000 0.442 140 A N -0.910 121.560 122.820 -0.583 0.000 2.019 140 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 140 A C 2.079 179.289 177.584 -0.623 0.000 1.164 140 A CA 1.670 53.191 52.037 -0.859 0.000 0.644 140 A CB -0.483 17.979 19.000 -0.897 0.000 0.805 140 A HN 0.663 nan 8.150 nan 0.000 0.449 141 Q N -1.217 118.260 119.800 -0.538 0.000 2.172 141 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 141 Q C 2.078 177.601 176.000 -0.794 0.000 0.964 141 Q CA 1.657 57.086 55.803 -0.623 0.000 0.855 141 Q CB -0.207 28.250 28.738 -0.469 0.000 0.918 141 Q HN 0.658 nan 8.270 nan 0.000 0.444 142 T N 0.112 114.296 114.554 -0.617 0.000 2.746 142 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 142 T C 1.838 176.267 174.700 -0.451 0.000 1.039 142 T CA 1.741 63.542 62.100 -0.499 0.000 1.142 142 T CB -0.310 68.144 68.868 -0.691 0.000 0.866 142 T HN 0.326 nan 8.240 nan 0.000 0.444 143 T N 1.405 115.630 114.554 -0.549 0.000 2.777 143 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 143 T C 1.962 176.085 174.700 -0.963 0.000 1.040 143 T CA 1.119 62.791 62.100 -0.714 0.000 1.141 143 T CB -0.131 68.341 68.868 -0.660 0.000 0.868 143 T HN 0.392 nan 8.240 nan 0.000 0.444 144 K N -0.017 119.906 120.400 -0.795 0.000 2.097 144 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 144 K C 2.163 178.555 176.600 -0.345 0.000 1.049 144 K CA 1.226 57.117 56.287 -0.660 0.000 0.933 144 K CB -0.084 32.127 32.500 -0.482 0.000 0.717 144 K HN 0.353 nan 8.250 nan 0.000 0.442 145 H N 0.767 119.678 119.070 -0.265 0.000 2.389 145 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 145 H C 1.966 177.220 175.328 -0.123 0.000 1.081 145 H CA 1.416 57.372 56.048 -0.154 0.000 1.345 145 H CB -0.109 29.565 29.762 -0.146 0.000 1.393 145 H HN 0.255 nan 8.280 nan 0.000 0.520 146 K N 0.045 120.408 120.400 -0.062 0.000 2.009 146 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 146 K C 1.739 178.405 176.600 0.110 0.000 1.049 146 K CA 1.560 57.831 56.287 -0.026 0.000 0.929 146 K CB -0.110 32.311 32.500 -0.132 0.000 0.714 146 K HN 0.166 nan 8.250 nan 0.000 0.440 147 W N 1.719 122.899 121.300 -0.199 0.000 2.595 147 W HA 0.018 4.678 4.660 -0.000 0.000 0.257 147 W C 1.714 178.194 176.519 -0.066 0.000 1.267 147 W CA 0.390 57.611 57.345 -0.205 0.000 1.300 147 W CB -0.457 28.682 29.460 -0.535 0.000 1.120 147 W HN 0.333 nan 8.180 nan 0.000 0.618 148 E N 0.072 120.359 120.200 0.145 0.000 2.046 148 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 148 E C 2.383 178.944 176.600 -0.065 0.000 0.982 148 E CA 1.421 57.882 56.400 0.101 0.000 0.800 148 E CB -0.276 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 1.192 124.023 122.820 0.018 0.000 1.898 149 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 149 A C 2.191 179.855 177.584 0.134 0.000 1.181 149 A CA 1.472 53.535 52.037 0.043 0.000 0.620 149 A CB -0.336 18.698 19.000 0.057 0.000 0.819 149 A HN 0.254 nan 8.150 nan 0.000 0.442 150 A N -1.755 121.147 122.820 0.136 0.000 2.302 150 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 150 A C 0.568 178.287 177.584 0.225 0.000 1.243 150 A CA 0.263 52.405 52.037 0.174 0.000 0.856 150 A CB -0.865 18.208 19.000 0.122 0.000 0.893 150 A HN 0.599 nan 8.150 nan 0.000 0.491 151 H N -1.675 117.455 119.070 0.101 0.000 2.690 151 H HA -0.156 4.400 4.556 -0.000 0.000 0.309 151 H C 1.274 176.650 175.328 0.080 0.000 1.138 151 H CA 0.538 56.646 56.048 0.099 0.000 1.142 151 H CB -1.741 28.053 29.762 0.053 0.000 1.410 151 H HN 0.334 nan 8.280 nan 0.000 0.409 152 V N 0.010 120.011 119.914 0.146 0.000 2.392 152 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 152 V C 2.639 178.795 176.094 0.105 0.000 1.059 152 V CA 2.140 64.463 62.300 0.038 0.000 1.051 152 V CB -0.627 31.102 31.823 -0.157 0.000 0.658 152 V HN 0.714 nan 8.190 nan 0.000 0.455 153 A N -0.142 122.844 122.820 0.276 0.000 1.902 153 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 153 A C 2.106 179.679 177.584 -0.018 0.000 1.181 153 A CA 1.955 54.026 52.037 0.057 0.000 0.623 153 A CB -0.477 18.474 19.000 -0.082 0.000 0.818 153 A HN 0.571 nan 8.150 nan 0.000 0.443 154 E N 0.014 120.239 120.200 0.042 0.000 2.153 154 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 154 E C 2.232 178.831 176.600 -0.001 0.000 0.988 154 E CA 1.572 57.988 56.400 0.026 0.000 0.811 154 E CB -0.204 29.546 29.700 0.083 0.000 0.746 154 E HN 0.784 nan 8.360 nan 0.000 0.466 155 Q N -0.032 119.767 119.800 -0.001 0.000 2.062 155 Q HA -0.025 4.314 4.340 -0.000 0.000 0.196 155 Q C 2.295 178.267 176.000 -0.047 0.000 0.967 155 Q CA 0.802 56.589 55.803 -0.028 0.000 0.832 155 Q CB -0.108 28.602 28.738 -0.046 0.000 0.899 155 Q HN 0.261 nan 8.270 nan 0.000 0.442 156 L N 0.559 121.730 121.223 -0.087 0.000 2.013 156 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 156 L C 2.700 179.556 176.870 -0.024 0.000 1.073 156 L CA 1.282 56.060 54.840 -0.104 0.000 0.753 156 L CB -0.489 41.439 42.059 -0.219 0.000 0.890 156 L HN 0.236 nan 8.230 nan 0.000 0.432 157 R N -0.106 120.360 120.500 -0.057 0.000 2.140 157 R HA -0.266 4.073 4.340 -0.000 0.000 0.250 157 R C 2.238 178.487 176.300 -0.086 0.000 1.150 157 R CA 1.896 57.951 56.100 -0.075 0.000 0.966 157 R CB -0.352 29.897 30.300 -0.084 0.000 0.869 157 R HN 0.436 nan 8.270 nan 0.000 0.445 158 A N -0.483 122.309 122.820 -0.046 0.000 1.930 158 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 158 A C 1.915 179.508 177.584 0.015 0.000 1.175 158 A CA 1.180 53.193 52.037 -0.039 0.000 0.627 158 A CB -0.644 18.346 19.000 -0.017 0.000 0.815 158 A HN 0.566 nan 8.150 nan 0.000 0.443 159 Y N 0.611 120.878 120.300 -0.055 0.000 2.163 159 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 159 Y C 1.872 177.796 175.900 0.041 0.000 1.136 159 Y CA 1.842 59.945 58.100 0.005 0.000 1.147 159 Y CB -0.309 38.153 38.460 0.004 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.509 160 L N -0.235 121.001 121.223 0.021 0.000 2.156 160 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 160 L C 2.063 178.816 176.870 -0.195 0.000 1.095 160 L CA 1.521 56.361 54.840 0.000 0.000 0.770 160 L CB -0.442 41.739 42.059 0.203 0.000 0.914 160 L HN 0.205 nan 8.230 nan 0.000 0.439 161 E N -0.213 119.695 120.200 -0.487 0.000 2.318 161 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 161 E C 1.718 178.088 176.600 -0.383 0.000 0.998 161 E CA 0.521 56.388 56.400 -0.888 0.000 0.859 161 E CB 0.207 29.375 29.700 -0.887 0.000 0.812 161 E HN 0.510 nan 8.360 nan 0.000 0.492 162 G N 0.329 108.994 108.800 -0.225 0.000 2.754 162 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.210 162 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.210 162 G C 1.271 176.095 174.900 -0.126 0.000 2.092 162 G CA 0.518 45.534 45.100 -0.141 0.000 0.766 162 G HN 0.170 nan 8.290 nan 0.000 0.745 163 T N -0.453 114.040 114.554 -0.101 0.000 2.848 163 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 163 T C 2.242 176.901 174.700 -0.068 0.000 1.081 163 T CA 2.242 64.291 62.100 -0.085 0.000 1.125 163 T CB -0.748 68.174 68.868 0.091 0.000 0.848 163 T HN 0.341 nan 8.240 nan 0.000 0.503 164 c N -0.139 118.274 118.600 -0.312 0.000 2.518 164 c HA 0.108 4.678 4.570 -0.000 0.000 0.279 164 c C 2.692 176.798 174.090 0.025 0.000 1.279 164 c CA 0.651 56.835 56.329 -0.242 0.000 1.703 164 c CB -1.209 41.059 42.510 -0.403 0.000 2.072 164 c HN 0.472 nan 8.230 nan 0.000 0.487 165 V N 1.103 121.021 119.914 0.007 0.000 2.255 165 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 165 V C 2.421 178.501 176.094 -0.024 0.000 1.051 165 V CA 2.550 64.877 62.300 0.046 0.000 1.018 165 V CB -0.922 30.956 31.823 0.093 0.000 0.641 165 V HN 0.597 nan 8.190 nan 0.000 0.445 166 E N -1.221 118.930 120.200 -0.081 0.000 2.097 166 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 166 E C 2.023 178.495 176.600 -0.213 0.000 1.000 166 E CA 2.132 58.431 56.400 -0.168 0.000 0.804 166 E CB -0.244 29.296 29.700 -0.267 0.000 0.740 166 E HN 0.733 nan 8.360 nan 0.000 0.454 167 W N 0.326 121.489 121.300 -0.228 0.000 2.407 167 W HA -0.107 4.553 4.660 -0.000 0.000 0.305 167 W C 2.213 178.345 176.519 -0.646 0.000 1.196 167 W CA -0.147 56.914 57.345 -0.473 0.000 1.311 167 W CB -0.327 28.913 29.460 -0.366 0.000 1.135 167 W HN 0.127 nan 8.180 nan 0.000 0.514 168 L N 1.358 122.558 121.223 -0.038 0.000 1.971 168 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 168 L C 2.325 179.037 176.870 -0.264 0.000 1.072 168 L CA 1.972 56.778 54.840 -0.057 0.000 0.758 168 L CB -1.186 40.869 42.059 -0.007 0.000 0.889 168 L HN -0.047 nan 8.230 nan 0.000 0.433 169 R N -0.777 119.529 120.500 -0.323 0.000 2.113 169 R HA -0.253 4.087 4.340 -0.000 0.000 0.244 169 R C 2.465 178.584 176.300 -0.301 0.000 1.142 169 R CA 2.084 57.909 56.100 -0.459 0.000 0.953 169 R CB -0.607 29.596 30.300 -0.163 0.000 0.860 169 R HN 0.448 nan 8.270 nan 0.000 0.438 170 R N 0.034 120.423 120.500 -0.184 0.000 2.083 170 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 170 R C 1.989 178.284 176.300 -0.009 0.000 1.137 170 R CA 1.795 57.843 56.100 -0.088 0.000 0.951 170 R CB -0.325 29.912 30.300 -0.104 0.000 0.851 170 R HN 0.207 nan 8.270 nan 0.000 0.434 171 Y N 1.114 121.368 120.300 -0.076 0.000 2.128 171 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 171 Y C 2.317 177.917 175.900 -0.499 0.000 1.154 171 Y CA 1.052 59.017 58.100 -0.226 0.000 1.149 171 Y CB -0.864 37.438 38.460 -0.264 0.000 0.976 171 Y HN 0.062 nan 8.280 nan 0.000 0.505 172 L N 0.126 121.138 121.223 -0.351 0.000 2.013 172 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 172 L C 2.392 179.118 176.870 -0.240 0.000 1.073 172 L CA 2.225 56.776 54.840 -0.481 0.000 0.753 172 L CB -0.715 40.807 42.059 -0.894 0.000 0.890 172 L HN 0.359 nan 8.230 nan 0.000 0.432 173 E N -0.445 119.698 120.200 -0.095 0.000 2.216 173 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 173 E C 1.393 177.995 176.600 0.002 0.000 0.988 173 E CA 1.158 57.591 56.400 0.055 0.000 0.834 173 E CB -0.386 29.402 29.700 0.148 0.000 0.772 173 E HN 0.642 nan 8.360 nan 0.000 0.479 174 N N 0.528 119.218 118.700 -0.016 0.000 2.416 174 N HA 0.007 4.747 4.740 -0.000 0.000 0.177 174 N C 1.290 176.788 175.510 -0.020 0.000 1.036 174 N CA 0.576 53.651 53.050 0.041 0.000 0.901 174 N CB 0.334 38.923 38.487 0.170 0.000 0.976 174 N HN 0.210 nan 8.380 nan 0.000 0.444 175 G N 0.524 109.144 108.800 -0.299 0.000 3.774 175 G HA2 0.031 3.991 3.960 -0.000 0.000 0.287 175 G HA3 0.031 3.991 3.960 -0.000 0.000 0.287 175 G C 0.886 175.509 174.900 -0.461 0.000 1.030 175 G CA -0.347 44.391 45.100 -0.603 0.000 0.824 175 G HN 0.037 nan 8.290 nan 0.000 0.518 176 K N 1.057 121.320 120.400 -0.229 0.000 2.117 176 K HA -0.295 4.025 4.320 -0.000 0.000 0.215 176 K C 2.190 178.737 176.600 -0.088 0.000 1.053 176 K CA 2.363 58.582 56.287 -0.114 0.000 0.935 176 K CB 0.180 32.663 32.500 -0.028 0.000 0.719 176 K HN 0.371 nan 8.250 nan 0.000 0.460 177 E N -0.687 119.468 120.200 -0.076 0.000 2.150 177 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 177 E C 1.813 178.370 176.600 -0.071 0.000 0.985 177 E CA 1.603 57.978 56.400 -0.043 0.000 0.814 177 E CB -0.559 29.132 29.700 -0.014 0.000 0.752 177 E HN 0.267 nan 8.360 nan 0.000 0.466 178 T N 0.574 115.044 114.554 -0.139 0.000 2.925 178 T HA 0.191 4.540 4.350 -0.000 0.000 0.245 178 T C 1.774 176.340 174.700 -0.222 0.000 1.025 178 T CA 0.431 62.425 62.100 -0.176 0.000 1.149 178 T CB -0.154 68.643 68.868 -0.118 0.000 0.866 178 T HN 0.016 nan 8.240 nan 0.000 0.437 179 L N 0.761 121.828 121.223 -0.261 0.000 2.109 179 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 179 L C 1.665 178.557 176.870 0.037 0.000 1.086 179 L CA 1.166 55.909 54.840 -0.162 0.000 0.760 179 L CB -0.372 41.426 42.059 -0.436 0.000 0.910 179 L HN 0.248 nan 8.230 nan 0.000 0.437 180 Q N 0.966 120.775 119.800 0.015 0.000 2.399 180 Q HA 0.126 4.465 4.340 -0.000 0.000 0.307 180 Q C -0.120 175.976 176.000 0.160 0.000 0.933 180 Q CA -0.219 55.670 55.803 0.144 0.000 0.995 180 Q CB 0.232 29.046 28.738 0.126 0.000 1.191 180 Q HN 0.424 nan 8.270 nan 0.000 0.426 181 R N -1.159 119.450 120.500 0.182 0.000 2.782 181 R HA 0.598 4.938 4.340 -0.000 0.000 0.258 181 R C -0.763 175.728 176.300 0.318 0.000 1.055 181 R CA -0.567 55.648 56.100 0.192 0.000 1.065 181 R CB 1.130 31.498 30.300 0.112 0.000 1.172 181 R HN -0.241 nan 8.270 nan 0.000 0.510 182 T N 1.499 116.216 114.554 0.272 0.000 3.009 182 T HA 0.166 4.516 4.350 -0.000 0.000 0.346 182 T C -1.477 173.404 174.700 0.301 0.000 1.092 182 T CA -0.733 61.554 62.100 0.313 0.000 1.080 182 T CB 0.796 69.800 68.868 0.227 0.000 1.037 182 T HN 0.462 nan 8.240 nan 0.000 0.487 183 D N 3.088 123.709 120.400 0.368 0.000 2.336 183 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 183 D C 0.381 176.814 176.300 0.222 0.000 1.213 183 D CA -0.113 54.046 54.000 0.264 0.000 0.870 183 D CB 1.084 42.040 40.800 0.261 0.000 1.076 183 D HN 0.623 nan 8.370 nan 0.000 0.483 184 A N 4.465 127.374 122.820 0.149 0.000 2.407 184 A HA 0.455 4.775 4.320 -0.000 0.000 0.248 184 A C -2.148 175.442 177.584 0.010 0.000 1.082 184 A CA -1.069 51.003 52.037 0.058 0.000 0.785 184 A CB 0.043 19.099 19.000 0.094 0.000 1.020 184 A HN 0.323 nan 8.150 nan 0.000 0.489 185 P HA 0.205 nan 4.420 nan 0.000 0.275 185 P C -0.983 176.367 177.300 0.083 0.000 1.227 185 P CA -0.088 63.039 63.100 0.046 0.000 0.781 185 P CB 0.487 32.102 31.700 -0.141 0.000 0.906 186 K N 1.652 122.142 120.400 0.150 0.000 2.262 186 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 186 K C 0.538 177.248 176.600 0.184 0.000 1.066 186 K CA -0.352 56.013 56.287 0.130 0.000 0.901 186 K CB 0.510 33.076 32.500 0.111 0.000 1.089 186 K HN 0.500 nan 8.250 nan 0.000 0.476 187 T N 0.311 114.958 114.554 0.155 0.000 2.925 187 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 187 T C -0.402 174.456 174.700 0.264 0.000 1.021 187 T CA -0.783 61.429 62.100 0.187 0.000 1.042 187 T CB 1.396 70.311 68.868 0.079 0.000 1.037 187 T HN 0.808 nan 8.240 nan 0.000 0.481 188 H N 0.698 119.870 119.070 0.170 0.000 2.969 188 H HA 0.473 5.029 4.556 -0.000 0.000 0.304 188 H C -2.122 173.379 175.328 0.289 0.000 1.400 188 H CA -1.061 55.088 56.048 0.169 0.000 1.182 188 H CB 1.325 31.155 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 -0.790 175.734 176.300 0.373 0.000 1.181 189 M CA -0.426 55.027 55.300 0.256 0.000 0.910 189 M CB 2.307 35.153 32.600 0.409 0.000 1.723 189 M HN 0.942 nan 8.290 nan 0.000 0.459 190 T N -1.341 113.363 114.554 0.250 0.000 2.907 190 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 190 T C -1.219 173.324 174.700 -0.260 0.000 1.066 190 T CA -0.665 61.498 62.100 0.105 0.000 1.012 190 T CB 1.554 70.482 68.868 0.100 0.000 1.184 190 T HN 0.774 nan 8.240 nan 0.000 0.522 191 H N 1.001 119.651 119.070 -0.701 0.000 3.172 191 H HA 0.297 4.853 4.556 -0.000 0.000 0.322 191 H C -1.311 173.603 175.328 -0.689 0.000 1.003 191 H CA -0.417 55.110 56.048 -0.869 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 2.754 121.581 119.070 -0.405 0.000 2.469 192 H HA 0.377 4.933 4.556 -0.000 0.000 0.342 192 H C -0.355 174.810 175.328 -0.271 0.000 1.115 192 H CA -0.521 55.394 56.048 -0.223 0.000 1.204 192 H CB 1.944 31.595 29.762 -0.185 0.000 1.492 192 H HN 0.651 nan 8.280 nan 0.000 0.499 193 A N 3.640 126.438 122.820 -0.037 0.000 2.415 193 A HA 0.242 4.562 4.320 -0.000 0.000 0.309 193 A C 1.214 178.743 177.584 -0.093 0.000 1.356 193 A CA -0.457 51.532 52.037 -0.081 0.000 0.998 193 A CB -0.094 18.899 19.000 -0.011 0.000 1.145 193 A HN 0.589 nan 8.150 nan 0.000 0.545 194 V N 2.380 122.201 119.914 -0.156 0.000 2.427 194 V HA -0.081 4.038 4.120 -0.000 0.000 0.248 194 V C 1.382 177.393 176.094 -0.139 0.000 1.051 194 V CA 2.283 64.493 62.300 -0.151 0.000 1.048 194 V CB -0.653 31.053 31.823 -0.196 0.000 0.666 194 V HN 1.082 nan 8.190 nan 0.000 0.456 195 S N -1.302 114.294 115.700 -0.173 0.000 2.757 195 S HA 0.224 4.694 4.470 -0.000 0.000 0.285 195 S C 0.221 174.768 174.600 -0.087 0.000 1.196 195 S CA -0.025 58.099 58.200 -0.127 0.000 0.856 195 S CB 1.113 64.192 63.200 -0.202 0.000 1.212 195 S HN 0.247 nan 8.310 nan 0.000 0.516 196 D N 0.311 120.727 120.400 0.026 0.000 2.309 196 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 196 D C 1.219 177.579 176.300 0.101 0.000 0.968 196 D CA 1.773 55.815 54.000 0.071 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 -0.356 174.951 175.328 -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 -0.016 0.000 1.593 197 H HN 0.082 nan 8.280 nan 0.000 0.580 198 E N 0.634 120.553 120.200 -0.468 0.000 2.340 198 E HA 0.750 5.099 4.350 -0.000 0.000 0.273 198 E C -1.424 174.999 176.600 -0.296 0.000 0.891 198 E CA -1.006 55.166 56.400 -0.380 0.000 0.757 198 E CB 2.920 32.330 29.700 -0.482 0.000 1.231 198 E HN 0.411 nan 8.360 nan 0.000 0.439 199 A N 1.391 124.018 122.820 -0.321 0.000 2.547 199 A HA 0.593 4.913 4.320 -0.000 0.000 0.297 199 A C -0.853 176.426 177.584 -0.510 0.000 1.056 199 A CA -0.747 51.035 52.037 -0.425 0.000 0.688 199 A CB 1.698 20.348 19.000 -0.583 0.000 1.282 199 A HN 0.440 nan 8.150 nan 0.000 0.400 200 T N 1.553 115.826 114.554 -0.470 0.000 2.889 200 T HA 0.514 4.864 4.350 -0.000 0.000 0.291 200 T C -0.628 173.741 174.700 -0.552 0.000 0.995 200 T CA 0.031 61.877 62.100 -0.424 0.000 1.092 200 T CB 0.800 69.512 68.868 -0.259 0.000 0.954 200 T HN 0.558 nan 8.240 nan 0.000 0.506 201 L N 3.364 124.286 121.223 -0.502 0.000 2.377 201 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 201 L C -0.208 176.628 176.870 -0.057 0.000 0.991 201 L CA -0.482 54.126 54.840 -0.387 0.000 0.851 201 L CB 1.091 42.806 42.059 -0.572 0.000 1.218 201 L HN 0.541 nan 8.230 nan 0.000 0.420 202 R N 4.106 124.623 120.500 0.028 0.000 2.295 202 R HA 0.473 4.813 4.340 -0.000 0.000 0.324 202 R C -1.213 175.133 176.300 0.076 0.000 0.968 202 R CA -0.401 55.710 56.100 0.019 0.000 0.837 202 R CB 1.048 31.140 30.300 -0.348 0.000 1.133 202 R HN 0.717 nan 8.270 nan 0.000 0.450 203 c N 6.978 125.637 118.600 0.099 0.000 2.265 203 c HA 0.470 5.039 4.570 -0.000 0.000 0.332 203 c C -0.793 173.232 174.090 -0.107 0.000 1.248 203 c CA -0.698 55.571 56.329 -0.100 0.000 1.727 203 c CB -0.771 41.458 42.510 -0.469 0.000 2.348 203 c HN 0.881 nan 8.230 nan 0.000 0.519 204 W N 4.488 125.737 121.300 -0.085 0.000 2.417 204 W HA 0.580 5.240 4.660 -0.000 0.000 0.317 204 W C 0.135 176.701 176.519 0.078 0.000 1.121 204 W CA -0.376 56.986 57.345 0.027 0.000 1.208 204 W CB 1.160 30.582 29.460 -0.064 0.000 1.253 204 W HN 0.881 nan 8.180 nan 0.000 0.533 205 A N 4.782 127.871 122.820 0.449 0.000 2.304 205 A HA 0.897 5.216 4.320 -0.000 0.000 0.314 205 A C -1.269 176.689 177.584 0.625 0.000 1.187 205 A CA -0.568 51.690 52.037 0.370 0.000 0.810 205 A CB 0.560 19.626 19.000 0.110 0.000 1.183 205 A HN 0.701 nan 8.150 nan 0.000 0.487 206 L N 0.937 122.470 121.223 0.515 0.000 2.376 206 L HA 0.558 4.898 4.340 -0.000 0.000 0.258 206 L C 0.711 177.743 176.870 0.270 0.000 1.013 206 L CA -0.905 54.162 54.840 0.379 0.000 0.822 206 L CB 2.087 44.288 42.059 0.237 0.000 1.388 206 L HN 0.791 nan 8.230 nan 0.000 0.413 207 S N 0.871 116.616 115.700 0.076 0.000 3.641 207 S HA -0.202 4.268 4.470 -0.000 0.000 0.346 207 S C -0.373 174.294 174.600 0.112 0.000 1.074 207 S CA 0.887 59.109 58.200 0.037 0.000 1.026 207 S CB -1.477 61.759 63.200 0.060 0.000 0.908 207 S HN 0.511 nan 8.310 nan 0.000 0.479 208 F N -0.635 119.370 119.950 0.093 0.000 2.458 208 F HA 0.840 5.367 4.527 -0.000 0.000 0.330 208 F C -0.484 175.495 175.800 0.298 0.000 1.082 208 F CA -1.493 56.523 58.000 0.027 0.000 0.995 208 F CB 0.710 39.510 39.000 -0.332 0.000 1.170 208 F HN 0.070 nan 8.300 nan 0.000 0.478 209 Y N 3.575 124.107 120.300 0.386 0.000 2.421 209 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 209 Y C -2.800 173.389 175.900 0.482 0.000 0.996 209 Y CA -2.809 55.543 58.100 0.420 0.000 1.046 209 Y CB 2.382 41.002 38.460 0.266 0.000 1.226 209 Y HN 0.459 nan 8.280 nan 0.000 0.445 210 P HA 0.134 nan 4.420 nan 0.000 0.282 210 P C 0.005 177.307 177.300 0.003 0.000 1.286 210 P CA 0.486 63.202 63.100 -0.641 0.000 0.777 210 P CB 0.617 31.974 31.700 -0.571 0.000 1.184 211 A N -1.317 121.300 122.820 -0.337 0.000 2.070 211 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 211 A C 1.050 178.631 177.584 -0.005 0.000 1.159 211 A CA 1.170 52.919 52.037 -0.481 0.000 0.656 211 A CB -0.896 17.400 19.000 -1.173 0.000 0.800 211 A HN 0.428 nan 8.150 nan 0.000 0.453 212 E N -0.333 119.827 120.200 -0.067 0.000 2.366 212 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 212 E C -1.055 175.511 176.600 -0.057 0.000 1.015 212 E CA 0.264 56.607 56.400 -0.094 0.000 0.906 212 E CB 0.821 30.413 29.700 -0.180 0.000 0.979 212 E HN 0.432 nan 8.360 nan 0.000 0.443 213 I N 1.552 122.079 120.570 -0.073 0.000 2.908 213 I HA 0.151 4.321 4.170 -0.000 0.000 0.300 213 I C -1.255 174.800 176.117 -0.103 0.000 1.385 213 I CA -0.154 61.071 61.300 -0.126 0.000 1.004 213 I CB 2.351 40.137 38.000 -0.357 0.000 1.309 213 I HN 0.217 nan 8.210 nan 0.000 0.449 214 T N 6.869 121.366 114.554 -0.095 0.000 2.815 214 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 214 T C -1.104 173.555 174.700 -0.069 0.000 1.000 214 T CA -0.249 61.811 62.100 -0.067 0.000 0.958 214 T CB 1.071 69.910 68.868 -0.049 0.000 0.944 214 T HN 0.354 nan 8.240 nan 0.000 0.442 215 L N 3.335 124.520 121.223 -0.064 0.000 2.325 215 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 215 L C -0.426 176.420 176.870 -0.040 0.000 1.004 215 L CA 0.138 54.931 54.840 -0.079 0.000 0.823 215 L CB 1.885 43.894 42.059 -0.083 0.000 1.236 215 L HN 0.632 nan 8.230 nan 0.000 0.415 216 T N 3.677 118.212 114.554 -0.031 0.000 3.109 216 T HA 0.365 4.715 4.350 -0.000 0.000 0.311 216 T C -1.232 173.558 174.700 0.150 0.000 1.011 216 T CA -0.279 61.863 62.100 0.070 0.000 1.026 216 T CB 0.456 69.356 68.868 0.053 0.000 1.047 216 T HN 0.447 nan 8.240 nan 0.000 0.448 217 W N 2.200 123.585 121.300 0.142 0.000 2.332 217 W HA 0.652 5.312 4.660 -0.000 0.000 0.351 217 W C 0.576 177.213 176.519 0.196 0.000 1.195 217 W CA -0.411 57.052 57.345 0.197 0.000 1.334 217 W CB 0.881 30.453 29.460 0.187 0.000 1.206 217 W HN 0.412 nan 8.180 nan 0.000 0.637 218 Q N 1.115 121.261 119.800 0.576 0.000 2.418 218 Q HA 0.445 4.785 4.340 -0.000 0.000 0.282 218 Q C -1.229 174.837 176.000 0.110 0.000 1.044 218 Q CA -1.293 54.684 55.803 0.290 0.000 0.813 218 Q CB 3.103 31.995 28.738 0.257 0.000 1.428 218 Q HN 0.388 nan 8.270 nan 0.000 0.402 219 R N 1.255 121.682 120.500 -0.121 0.000 2.476 219 R HA 0.199 4.539 4.340 -0.000 0.000 0.305 219 R C -1.008 175.174 176.300 -0.197 0.000 0.965 219 R CA -0.205 55.627 56.100 -0.447 0.000 0.867 219 R CB 0.733 30.678 30.300 -0.593 0.000 1.176 219 R HN 0.655 nan 8.270 nan 0.000 0.447 220 D N 3.267 123.576 120.400 -0.152 0.000 2.913 220 D HA -0.223 4.416 4.640 -0.000 0.000 0.228 220 D C 0.776 177.061 176.300 -0.025 0.000 1.180 220 D CA 2.143 56.104 54.000 -0.064 0.000 0.761 220 D CB -0.855 39.905 40.800 -0.067 0.000 1.085 220 D HN 1.045 nan 8.370 nan 0.000 0.420 221 G N -1.261 107.536 108.800 -0.005 0.000 2.195 221 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.224 221 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.224 221 G C -0.048 174.847 174.900 -0.007 0.000 0.990 221 G CA 0.063 45.167 45.100 0.007 0.000 0.639 221 G HN 0.376 nan 8.290 nan 0.000 0.514 222 E N 2.320 122.513 120.200 -0.012 0.000 2.175 222 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 222 E C 0.332 176.939 176.600 0.013 0.000 0.969 222 E CA -0.351 56.044 56.400 -0.008 0.000 0.796 222 E CB 0.998 30.690 29.700 -0.015 0.000 1.104 222 E HN 0.498 nan 8.360 nan 0.000 0.395 223 D N 2.560 122.969 120.400 0.015 0.000 2.622 223 D HA -0.202 4.438 4.640 -0.000 0.000 0.227 223 D C -0.065 176.273 176.300 0.063 0.000 1.159 223 D CA 0.159 54.181 54.000 0.037 0.000 0.865 223 D CB 0.861 41.672 40.800 0.018 0.000 1.207 223 D HN 0.208 nan 8.370 nan 0.000 0.492 224 Q N 0.618 120.481 119.800 0.105 0.000 2.129 224 Q HA 0.140 4.479 4.340 -0.000 0.000 0.274 224 Q C 0.764 176.823 176.000 0.099 0.000 0.854 224 Q CA -0.197 55.673 55.803 0.113 0.000 1.123 224 Q CB 0.244 29.095 28.738 0.188 0.000 1.226 224 Q HN 0.571 nan 8.270 nan 0.000 0.454 225 T N -0.280 114.318 114.554 0.072 0.000 2.778 225 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 225 T C 1.116 175.842 174.700 0.043 0.000 1.050 225 T CA 1.655 63.788 62.100 0.056 0.000 1.137 225 T CB 0.113 69.001 68.868 0.035 0.000 0.860 225 T HN 0.409 nan 8.240 nan 0.000 0.468 226 Q N -0.093 119.729 119.800 0.036 0.000 2.356 226 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 226 Q C 0.505 176.519 176.000 0.023 0.000 0.901 226 Q CA 0.373 56.191 55.803 0.024 0.000 0.938 226 Q CB 0.558 29.306 28.738 0.017 0.000 1.081 226 Q HN 0.476 nan 8.270 nan 0.000 0.517 227 D N -0.611 119.808 120.400 0.033 0.000 2.501 227 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 227 D C -0.670 175.637 176.300 0.011 0.000 1.202 227 D CA 0.166 54.176 54.000 0.017 0.000 0.829 227 D CB 1.047 41.862 40.800 0.026 0.000 1.023 227 D HN -0.103 nan 8.370 nan 0.000 0.499 228 T N 0.399 114.981 114.554 0.046 0.000 2.823 228 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 228 T C -0.478 174.269 174.700 0.078 0.000 0.998 228 T CA -0.703 61.446 62.100 0.082 0.000 0.994 228 T CB 2.254 71.231 68.868 0.181 0.000 0.960 228 T HN -0.039 nan 8.240 nan 0.000 0.448 229 E N 2.991 123.258 120.200 0.112 0.000 2.046 229 E HA 0.374 4.724 4.350 -0.000 0.000 0.279 229 E C -1.237 175.420 176.600 0.095 0.000 0.989 229 E CA -0.688 55.779 56.400 0.111 0.000 0.798 229 E CB 0.474 30.293 29.700 0.199 0.000 1.086 229 E HN 0.322 nan 8.360 nan 0.000 0.399 230 L N 6.482 127.678 121.223 -0.045 0.000 2.287 230 L HA 0.341 4.681 4.340 -0.000 0.000 0.287 230 L C -0.709 175.957 176.870 -0.340 0.000 1.022 230 L CA -0.699 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 1.521 121.065 119.914 -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 -0.325 0.000 1.066 231 V CA -0.919 61.026 62.300 -0.590 0.000 1.021 231 V CB 1.327 32.570 31.823 -0.966 0.000 1.076 231 V HN 0.877 nan 8.190 nan 0.000 0.462 232 E N 1.064 121.126 120.200 -0.230 0.000 2.384 232 E HA 0.167 4.516 4.350 -0.000 0.000 0.266 232 E C -0.157 176.394 176.600 -0.082 0.000 1.012 232 E CA -0.237 56.087 56.400 -0.127 0.000 0.901 232 E CB 0.608 30.248 29.700 -0.099 0.000 0.967 232 E HN 0.888 nan 8.360 nan 0.000 0.435 233 T N 5.172 119.713 114.554 -0.021 0.000 2.908 233 T HA 0.043 4.393 4.350 -0.000 0.000 0.301 233 T C 0.032 174.795 174.700 0.105 0.000 1.019 233 T CA 0.265 62.409 62.100 0.074 0.000 1.152 233 T CB 0.090 69.003 68.868 0.074 0.000 0.966 233 T HN 0.427 nan 8.240 nan 0.000 0.540 234 R N 3.419 124.023 120.500 0.174 0.000 2.670 234 R HA 0.546 4.886 4.340 -0.000 0.000 0.289 234 R C -3.144 173.295 176.300 0.233 0.000 0.965 234 R CA -2.552 53.651 56.100 0.172 0.000 0.899 234 R CB 1.231 31.585 30.300 0.091 0.000 1.173 234 R HN 0.276 nan 8.270 nan 0.000 0.456 235 P HA -0.022 nan 4.420 nan 0.000 0.267 235 P C 0.022 177.219 177.300 -0.171 0.000 1.205 235 P CA 0.133 63.106 63.100 -0.212 0.000 0.765 235 P CB 1.379 32.991 31.700 -0.146 0.000 0.828 236 A N 3.325 125.990 122.820 -0.259 0.000 2.119 236 A HA 0.268 4.588 4.320 -0.000 0.000 0.216 236 A C 1.706 179.216 177.584 -0.124 0.000 1.152 236 A CA 1.292 53.245 52.037 -0.141 0.000 0.708 236 A CB -1.106 17.805 19.000 -0.149 0.000 0.805 236 A HN 0.698 nan 8.150 nan 0.000 0.460 237 G N -0.155 108.542 108.800 -0.171 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 0.331 175.158 174.900 -0.123 0.000 0.990 237 G CA 0.807 45.832 45.100 -0.125 0.000 0.639 237 G HN 0.791 nan 8.290 nan 0.000 0.514 238 D N -0.448 119.865 120.400 -0.145 0.000 2.433 238 D HA 0.436 5.076 4.640 -0.000 0.000 0.211 238 D C 1.606 177.824 176.300 -0.137 0.000 1.114 238 D CA 0.578 54.508 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 1.578 nan 8.370 nan 0.000 0.505 239 G N 0.097 108.773 108.800 -0.207 0.000 2.148 239 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.203 239 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.203 239 G C 0.320 175.086 174.900 -0.224 0.000 0.993 239 G CA 0.248 45.226 45.100 -0.204 0.000 0.661 239 G HN 0.816 nan 8.290 nan 0.000 0.518 240 T N -1.983 112.367 114.554 -0.341 0.000 2.910 240 T HA 0.861 5.211 4.350 -0.000 0.000 0.287 240 T C -0.320 173.943 174.700 -0.728 0.000 1.050 240 T CA -0.963 60.961 62.100 -0.292 0.000 1.011 240 T CB 2.478 71.267 68.868 -0.131 0.000 1.195 240 T HN 0.434 nan 8.240 nan 0.000 0.540 241 F N -0.247 119.422 119.950 -0.468 0.000 2.639 241 F HA 0.687 5.214 4.527 -0.000 0.000 0.339 241 F C 0.334 175.672 175.800 -0.769 0.000 1.071 241 F CA -0.966 56.692 58.000 -0.569 0.000 0.994 241 F CB 2.217 40.874 39.000 -0.571 0.000 1.341 241 F HN 0.604 nan 8.300 nan 0.000 0.498 242 Q N 0.584 120.317 119.800 -0.110 0.000 2.456 242 Q HA 0.644 4.984 4.340 -0.000 0.000 0.283 242 Q C -1.521 174.713 176.000 0.389 0.000 1.084 242 Q CA -1.337 54.589 55.803 0.205 0.000 0.801 242 Q CB 3.754 32.662 28.738 0.282 0.000 1.434 242 Q HN 0.468 nan 8.270 nan 0.000 0.419 243 K N 1.365 122.064 120.400 0.498 0.000 2.589 243 K HA 0.351 4.670 4.320 -0.000 0.000 0.265 243 K C -2.092 174.630 176.600 0.203 0.000 0.935 243 K CA -0.524 55.921 56.287 0.263 0.000 0.850 243 K CB 1.769 34.438 32.500 0.281 0.000 1.372 243 K HN 0.781 nan 8.250 nan 0.000 0.420 244 W N 1.433 122.631 121.300 -0.169 0.000 3.032 244 W HA 0.798 5.458 4.660 -0.000 0.000 0.335 244 W C -1.739 174.648 176.519 -0.220 0.000 1.154 244 W CA -1.066 56.038 57.345 -0.401 0.000 1.204 244 W CB 1.429 30.242 29.460 -1.078 0.000 1.416 244 W HN 0.641 nan 8.180 nan 0.000 0.521 245 A N 2.090 125.069 122.820 0.265 0.000 2.318 245 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 245 A C -0.980 176.978 177.584 0.623 0.000 1.159 245 A CA -0.605 51.649 52.037 0.363 0.000 0.799 245 A CB 1.008 20.130 19.000 0.203 0.000 1.194 245 A HN 1.082 nan 8.150 nan 0.000 0.479 246 A N 1.775 124.920 122.820 0.541 0.000 2.365 246 A HA 0.820 5.139 4.320 -0.000 0.000 0.318 246 A C -0.253 177.278 177.584 -0.089 0.000 1.091 246 A CA -0.259 51.922 52.037 0.240 0.000 0.763 246 A CB 1.302 20.317 19.000 0.026 0.000 1.248 246 A HN 2.115 nan 8.150 nan 0.000 0.442 247 V N -0.353 119.259 119.914 -0.504 0.000 2.823 247 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 247 V C -0.545 175.221 176.094 -0.547 0.000 1.072 247 V CA -0.838 61.110 62.300 -0.587 0.000 0.937 247 V CB 1.473 32.734 31.823 -0.936 0.000 1.013 247 V HN 0.630 nan 8.190 nan 0.000 0.430 248 V N 3.929 123.604 119.914 -0.399 0.000 2.364 248 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 248 V C 0.157 176.017 176.094 -0.390 0.000 1.036 248 V CA -0.315 61.768 62.300 -0.362 0.000 0.880 248 V CB 1.274 32.958 31.823 -0.232 0.000 0.991 248 V HN 0.755 nan 8.190 nan 0.000 0.460 249 V N 8.334 127.966 119.914 -0.470 0.000 2.439 249 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 249 V C -2.225 173.747 176.094 -0.203 0.000 1.039 249 V CA -2.016 60.029 62.300 -0.426 0.000 0.913 249 V CB 1.798 33.268 31.823 -0.588 0.000 0.983 249 V HN 0.733 nan 8.190 nan 0.000 0.460 250 P HA 0.128 nan 4.420 nan 0.000 0.271 250 P C -0.061 177.243 177.300 0.006 0.000 1.226 250 P CA -0.148 62.947 63.100 -0.008 0.000 0.765 250 P CB 0.377 32.104 31.700 0.044 0.000 0.835 251 S N 2.708 118.411 115.700 0.006 0.000 2.593 251 S HA 0.190 4.660 4.470 -0.000 0.000 0.300 251 S C 1.449 176.080 174.600 0.052 0.000 1.267 251 S CA 0.458 58.674 58.200 0.027 0.000 1.065 251 S CB -0.794 62.429 63.200 0.040 0.000 0.807 251 S HN 0.995 nan 8.310 nan 0.000 0.499 252 G N 2.837 111.675 108.800 0.063 0.000 2.217 252 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 252 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 252 G C 0.461 175.417 174.900 0.094 0.000 0.990 252 G CA 0.403 45.547 45.100 0.073 0.000 0.627 252 G HN 0.754 nan 8.290 nan 0.000 0.522 253 Q N -0.181 119.685 119.800 0.110 0.000 2.246 253 Q HA 0.299 4.639 4.340 -0.000 0.000 0.202 253 Q C 1.746 177.896 176.000 0.251 0.000 0.883 253 Q CA 0.237 56.139 55.803 0.165 0.000 0.952 253 Q CB 0.232 29.086 28.738 0.194 0.000 1.078 253 Q HN 0.539 nan 8.270 nan 0.000 0.493 254 E N 1.455 121.781 120.200 0.209 0.000 2.130 254 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 254 E C 1.781 178.594 176.600 0.356 0.000 0.998 254 E CA 1.670 58.229 56.400 0.265 0.000 0.806 254 E CB -0.085 29.788 29.700 0.288 0.000 0.738 254 E HN 0.503 nan 8.360 nan 0.000 0.459 255 Q N 0.259 120.219 119.800 0.266 0.000 2.291 255 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 255 Q C 1.775 177.885 176.000 0.184 0.000 0.976 255 Q CA 1.072 57.002 55.803 0.212 0.000 0.875 255 Q CB -0.210 28.610 28.738 0.136 0.000 0.927 255 Q HN 0.169 nan 8.270 nan 0.000 0.450 256 R N -0.262 120.339 120.500 0.168 0.000 2.148 256 R HA -0.016 4.324 4.340 -0.000 0.000 0.227 256 R C -0.071 176.172 176.300 -0.095 0.000 1.103 256 R CA 0.636 56.727 56.100 -0.015 0.000 0.983 256 R CB -0.035 30.162 30.300 -0.171 0.000 0.874 256 R HN 0.275 nan 8.270 nan 0.000 0.451 257 Y N 0.774 121.163 120.300 0.149 0.000 2.308 257 Y HA 0.149 4.699 4.550 -0.000 0.000 0.329 257 Y C 0.597 176.717 175.900 0.365 0.000 1.111 257 Y CA -0.418 57.829 58.100 0.245 0.000 1.179 257 Y CB 1.491 40.032 38.460 0.135 0.000 1.201 257 Y HN -0.086 nan 8.280 nan 0.000 0.483 258 T N -0.375 114.499 114.554 0.534 0.000 2.861 258 T HA 0.456 4.805 4.350 -0.000 0.000 0.287 258 T C -0.920 173.869 174.700 0.149 0.000 1.003 258 T CA -0.889 61.370 62.100 0.266 0.000 0.977 258 T CB 1.033 69.949 68.868 0.080 0.000 0.996 258 T HN 0.776 nan 8.240 nan 0.000 0.448 259 c N 4.329 122.688 118.600 -0.402 0.000 2.341 259 c HA 0.598 5.168 4.570 -0.000 0.000 0.338 259 c C -0.397 173.328 174.090 -0.607 0.000 1.257 259 c CA -0.353 55.505 56.329 -0.784 0.000 1.883 259 c CB -0.646 41.123 42.510 -1.235 0.000 2.334 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.245 123.180 119.070 -0.224 0.000 2.505 260 H HA 0.510 5.065 4.556 -0.000 0.000 0.338 260 H C -0.872 174.379 175.328 -0.129 0.000 1.057 260 H CA -0.237 55.737 56.048 -0.123 0.000 1.202 260 H CB 1.863 31.589 29.762 -0.061 0.000 1.466 260 H HN 0.534 nan 8.280 nan 0.000 0.499 261 V N 4.078 123.980 119.914 -0.020 0.000 2.444 261 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 261 V C -0.184 175.898 176.094 -0.020 0.000 1.022 261 V CA -0.758 61.510 62.300 -0.054 0.000 0.850 261 V CB 1.940 33.711 31.823 -0.086 0.000 0.992 261 V HN 0.710 nan 8.190 nan 0.000 0.426 262 Q N 2.793 122.575 119.800 -0.029 0.000 2.330 262 Q HA 0.674 5.014 4.340 -0.000 0.000 0.269 262 Q C -1.239 174.754 176.000 -0.013 0.000 1.022 262 Q CA -0.553 55.239 55.803 -0.018 0.000 0.796 262 Q CB 2.449 31.168 28.738 -0.032 0.000 1.271 262 Q HN 0.897 nan 8.270 nan 0.000 0.450 263 H N -0.089 118.921 119.070 -0.101 0.000 3.046 263 H HA 0.091 4.647 4.556 -0.000 0.000 0.361 263 H C 0.220 175.515 175.328 -0.055 0.000 1.235 263 H CA -0.407 55.572 56.048 -0.116 0.000 1.146 263 H CB 1.637 31.296 29.762 -0.171 0.000 1.859 263 H HN 0.719 nan 8.280 nan 0.000 0.548 264 E N 2.197 122.095 120.200 -0.502 0.000 2.169 264 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 264 E C 1.220 177.823 176.600 0.006 0.000 1.016 264 E CA 1.743 58.008 56.400 -0.225 0.000 0.817 264 E CB -0.373 29.140 29.700 -0.312 0.000 0.736 264 E HN 0.762 nan 8.360 nan 0.000 0.462 265 G N 0.055 108.982 108.800 0.211 0.000 3.233 265 G HA2 0.164 4.124 3.960 -0.000 0.000 0.227 265 G HA3 0.164 4.124 3.960 -0.000 0.000 0.227 265 G C 0.136 175.127 174.900 0.152 0.000 1.175 265 G CA -0.363 44.866 45.100 0.216 0.000 0.781 265 G HN 0.043 nan 8.290 nan 0.000 0.542 266 L N 1.495 122.790 121.223 0.119 0.000 2.262 266 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 266 L C -0.979 175.919 176.870 0.046 0.000 1.035 266 L CA -1.908 52.975 54.840 0.072 0.000 0.820 266 L CB 2.024 44.119 42.059 0.060 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 0.020 0.000 1.153 267 P CA 1.550 64.666 63.100 0.027 0.000 0.865 267 P CB 0.211 31.927 31.700 0.026 0.000 0.788 268 K N -1.678 118.735 120.400 0.021 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 0.021 0.000 0.948 268 K CA -2.334 53.964 56.287 0.018 0.000 0.842 268 K CB 1.787 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 -0.903 176.415 177.300 0.029 0.000 1.215 269 P CA -0.233 62.885 63.100 0.029 0.000 0.780 269 P CB 0.473 32.199 31.700 0.043 0.000 0.898 270 L N 1.233 122.462 121.223 0.011 0.000 2.343 270 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 270 L C 0.364 177.194 176.870 -0.067 0.000 1.056 270 L CA -0.261 54.566 54.840 -0.022 0.000 0.804 270 L CB 1.176 43.211 42.059 -0.040 0.000 1.203 270 L HN 0.256 nan 8.230 nan 0.000 0.440 271 T N 3.769 118.255 114.554 -0.113 0.000 2.833 271 T HA 0.568 4.917 4.350 -0.000 0.000 0.297 271 T C -0.256 174.315 174.700 -0.214 0.000 1.015 271 T CA -0.444 61.477 62.100 -0.298 0.000 0.963 271 T CB 0.686 69.456 68.868 -0.163 0.000 0.955 271 T HN 0.260 nan 8.240 nan 0.000 0.449 272 L N 2.869 123.942 121.223 -0.248 0.000 2.334 272 L HA 0.740 5.080 4.340 -0.000 0.000 0.272 272 L C 0.292 177.137 176.870 -0.042 0.000 1.020 272 L CA -1.135 53.634 54.840 -0.119 0.000 0.812 272 L CB 1.639 43.628 42.059 -0.116 0.000 1.264 272 L HN 0.381 nan 8.230 nan 0.000 0.439 273 R N 1.370 121.907 120.500 0.062 0.000 2.604 273 R HA 0.238 4.578 4.340 -0.000 0.000 0.281 273 R C -1.507 174.931 176.300 0.230 0.000 1.020 273 R CA -0.643 55.566 56.100 0.181 0.000 0.899 273 R CB 2.111 32.483 30.300 0.121 0.000 1.205 273 R HN 0.711 nan 8.270 nan 0.000 0.450 274 W N 6.210 127.618 121.300 0.180 0.000 2.368 274 W HA 0.144 4.803 4.660 -0.000 0.000 0.316 274 W C -0.785 175.785 176.519 0.084 0.000 1.375 274 W CA 0.637 58.062 57.345 0.133 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 -0.436 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 -0.088 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440