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 2nx5_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.686 174.900 -0.356 0.000 0.946 1 G CA 0.000 44.990 45.100 -0.184 0.000 0.502 2 S N 0.386 115.896 115.700 -0.317 0.000 2.562 2 S HA 0.471 4.940 4.470 -0.002 0.000 0.281 2 S C -0.231 174.076 174.600 -0.489 0.000 1.333 2 S CA 0.185 58.221 58.200 -0.273 0.000 1.052 2 S CB 0.263 63.380 63.200 -0.138 0.000 0.884 2 S HN 0.575 nan 8.310 nan 0.000 0.506 3 H N 0.037 119.119 119.070 0.020 0.000 2.821 3 H HA 0.638 5.193 4.556 -0.002 0.000 0.373 3 H C -0.441 174.921 175.328 0.056 0.000 1.165 3 H CA -0.687 55.384 56.048 0.039 0.000 1.154 3 H CB 1.778 31.560 29.762 0.033 0.000 1.765 3 H HN 0.615 nan 8.280 nan 0.000 0.549 4 S N 1.913 117.741 115.700 0.213 0.000 2.546 4 S HA 0.529 4.997 4.470 -0.002 0.000 0.274 4 S C -0.892 173.843 174.600 0.224 0.000 1.121 4 S CA -1.026 57.278 58.200 0.173 0.000 0.887 4 S CB 1.869 65.129 63.200 0.101 0.000 1.094 4 S HN 0.625 nan 8.310 nan 0.000 0.474 5 M N 2.374 122.118 119.600 0.240 0.000 2.436 5 M HA 0.681 5.160 4.480 -0.002 0.000 0.331 5 M C -1.273 175.190 176.300 0.271 0.000 1.135 5 M CA -0.374 55.122 55.300 0.327 0.000 0.987 5 M CB 1.285 34.127 32.600 0.403 0.000 1.687 5 M HN 0.741 nan 8.290 nan 0.000 0.445 6 R N 3.460 124.109 120.500 0.248 0.000 2.548 6 R HA 0.390 4.729 4.340 -0.002 0.000 0.280 6 R C -2.244 173.991 176.300 -0.109 0.000 1.061 6 R CA -0.518 55.607 56.100 0.042 0.000 0.915 6 R CB 1.749 32.098 30.300 0.081 0.000 1.210 6 R HN 0.740 nan 8.270 nan 0.000 0.442 7 Y N 2.165 122.219 120.300 -0.411 0.000 2.364 7 Y HA 0.507 5.056 4.550 -0.003 0.000 0.340 7 Y C -0.256 175.329 175.900 -0.525 0.000 0.975 7 Y CA -0.539 57.344 58.100 -0.363 0.000 1.089 7 Y CB 1.581 39.675 38.460 -0.610 0.000 1.192 7 Y HN 0.362 nan 8.280 nan 0.000 0.454 8 F N 3.277 123.329 119.950 0.170 0.000 2.449 8 F HA 0.448 4.974 4.527 -0.002 0.000 0.342 8 F C -1.064 174.960 175.800 0.373 0.000 1.127 8 F CA -1.128 56.981 58.000 0.182 0.000 0.975 8 F CB 0.914 40.007 39.000 0.154 0.000 1.146 8 F HN 0.293 nan 8.300 nan 0.000 0.444 9 Y N 1.147 121.545 120.300 0.164 0.000 2.364 9 Y HA 0.550 5.099 4.550 -0.002 0.000 0.340 9 Y C 0.010 175.895 175.900 -0.026 0.000 0.975 9 Y CA -1.880 56.222 58.100 0.003 0.000 1.089 9 Y CB 2.172 40.683 38.460 0.084 0.000 1.192 9 Y HN 0.374 nan 8.280 nan 0.000 0.454 10 T N 2.853 117.385 114.554 -0.037 0.000 2.930 10 T HA 0.681 5.030 4.350 -0.002 0.000 0.313 10 T C -0.574 174.120 174.700 -0.010 0.000 1.019 10 T CA -0.642 61.461 62.100 0.006 0.000 1.004 10 T CB 0.671 69.541 68.868 0.004 0.000 0.987 10 T HN 0.669 nan 8.240 nan 0.000 0.456 11 A N 4.647 127.537 122.820 0.116 0.000 2.271 11 A HA 0.816 5.134 4.320 -0.002 0.000 0.317 11 A C -0.173 177.519 177.584 0.180 0.000 1.245 11 A CA -0.708 51.456 52.037 0.212 0.000 0.857 11 A CB 0.420 19.616 19.000 0.326 0.000 1.175 11 A HN 0.831 nan 8.150 nan 0.000 0.512 12 M N 3.366 123.053 119.600 0.145 0.000 2.043 12 M HA 0.238 4.716 4.480 -0.002 0.000 0.322 12 M C 0.329 176.699 176.300 0.118 0.000 0.962 12 M CA -0.389 54.978 55.300 0.111 0.000 0.927 12 M CB 1.828 34.464 32.600 0.061 0.000 1.466 12 M HN 0.786 nan 8.290 nan 0.000 0.412 13 S N 4.372 120.158 115.700 0.144 0.000 2.510 13 S HA 0.433 4.902 4.470 -0.002 0.000 0.279 13 S C -0.076 174.587 174.600 0.106 0.000 1.284 13 S CA -0.588 57.697 58.200 0.142 0.000 1.059 13 S CB 0.305 63.624 63.200 0.199 0.000 0.901 13 S HN 0.832 nan 8.310 nan 0.000 0.491 14 R N 1.655 122.203 120.500 0.080 0.000 2.607 14 R HA 0.414 4.753 4.340 -0.002 0.000 0.278 14 R C -3.361 172.966 176.300 0.045 0.000 1.637 14 R CA -1.880 54.249 56.100 0.049 0.000 1.325 14 R CB 0.271 30.591 30.300 0.034 0.000 1.211 14 R HN 0.334 nan 8.270 nan 0.000 0.565 15 P HA 0.015 nan 4.420 nan 0.000 0.265 15 P C 1.002 178.318 177.300 0.026 0.000 1.193 15 P CA 1.479 64.605 63.100 0.043 0.000 0.765 15 P CB 1.083 32.813 31.700 0.050 0.000 0.823 16 G N 3.130 111.944 108.800 0.023 0.000 2.550 16 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.233 16 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.233 16 G C 0.389 175.298 174.900 0.015 0.000 1.170 16 G CA -0.323 44.787 45.100 0.016 0.000 0.693 16 G HN 0.561 nan 8.290 nan 0.000 0.512 17 R N 2.337 122.847 120.500 0.016 0.000 2.608 17 R HA 0.451 4.789 4.340 -0.002 0.000 0.277 17 R C 1.454 177.766 176.300 0.020 0.000 1.341 17 R CA 0.646 56.754 56.100 0.014 0.000 1.199 17 R CB -0.091 30.216 30.300 0.011 0.000 1.156 17 R HN 1.313 nan 8.270 nan 0.000 0.558 18 G N 2.588 111.399 108.800 0.018 0.000 2.602 18 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.317 18 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.317 18 G C -0.187 174.730 174.900 0.030 0.000 1.327 18 G CA -0.079 45.034 45.100 0.021 0.000 0.971 18 G HN 0.497 nan 8.290 nan 0.000 0.540 19 E N 1.819 122.039 120.200 0.034 0.000 2.313 19 E HA 0.415 4.763 4.350 -0.002 0.000 0.272 19 E C -2.083 174.553 176.600 0.060 0.000 1.038 19 E CA -1.634 54.793 56.400 0.045 0.000 0.863 19 E CB 0.819 30.546 29.700 0.046 0.000 1.060 19 E HN 0.200 nan 8.360 nan 0.000 0.402 20 P HA 0.049 nan 4.420 nan 0.000 0.264 20 P C -0.236 177.136 177.300 0.121 0.000 1.193 20 P CA 0.268 63.428 63.100 0.099 0.000 0.763 20 P CB 0.469 32.237 31.700 0.114 0.000 0.810 21 R N 3.096 123.668 120.500 0.121 0.000 2.540 21 R HA 0.618 4.956 4.340 -0.002 0.000 0.287 21 R C -1.436 174.986 176.300 0.203 0.000 0.980 21 R CA -0.661 55.519 56.100 0.132 0.000 0.966 21 R CB 0.523 30.862 30.300 0.064 0.000 1.106 21 R HN 0.338 nan 8.270 nan 0.000 0.480 22 F N 5.555 125.535 119.950 0.051 0.000 2.477 22 F HA 0.514 5.040 4.527 -0.002 0.000 0.335 22 F C -1.408 174.406 175.800 0.023 0.000 1.130 22 F CA -0.856 57.165 58.000 0.036 0.000 0.948 22 F CB 0.987 40.029 39.000 0.071 0.000 1.154 22 F HN 0.349 nan 8.300 nan 0.000 0.439 23 I N 5.805 125.970 120.570 -0.674 0.000 2.433 23 I HA 0.760 4.929 4.170 -0.002 0.000 0.292 23 I C -0.622 174.993 176.117 -0.837 0.000 1.001 23 I CA -0.952 60.002 61.300 -0.577 0.000 1.119 23 I CB 1.850 39.688 38.000 -0.269 0.000 1.289 23 I HN 0.744 nan 8.210 nan 0.000 0.438 24 A N 5.978 128.413 122.820 -0.641 0.000 2.381 24 A HA 0.824 5.143 4.320 -0.002 0.000 0.299 24 A C -0.808 176.652 177.584 -0.206 0.000 1.049 24 A CA -0.601 51.159 52.037 -0.461 0.000 0.715 24 A CB 1.644 20.222 19.000 -0.704 0.000 1.222 24 A HN 0.662 nan 8.150 nan 0.000 0.428 25 V N -0.146 119.778 119.914 0.016 0.000 2.823 25 V HA 1.013 5.132 4.120 -0.002 0.000 0.312 25 V C 0.028 176.070 176.094 -0.087 0.000 1.072 25 V CA -0.146 62.099 62.300 -0.091 0.000 0.937 25 V CB 1.727 33.470 31.823 -0.133 0.000 1.013 25 V HN 1.544 nan 8.190 nan 0.000 0.430 26 G N 2.154 110.642 108.800 -0.519 0.000 2.557 26 G HA2 0.660 4.618 3.960 -0.002 0.000 0.310 26 G HA3 0.660 4.618 3.960 -0.002 0.000 0.310 26 G C -1.797 172.654 174.900 -0.748 0.000 1.328 26 G CA -0.535 43.983 45.100 -0.970 0.000 0.945 26 G HN 0.694 nan 8.290 nan 0.000 0.494 27 Y N 1.092 121.390 120.300 -0.004 0.000 2.409 27 Y HA 0.494 5.043 4.550 -0.002 0.000 0.339 27 Y C 0.112 176.371 175.900 0.598 0.000 1.033 27 Y CA -0.741 57.587 58.100 0.381 0.000 1.094 27 Y CB 2.820 41.476 38.460 0.327 0.000 1.210 27 Y HN 0.310 nan 8.280 nan 0.000 0.456 28 V N 4.806 125.173 119.914 0.754 0.000 2.311 28 V HA 0.200 4.318 4.120 -0.002 0.000 0.275 28 V C -0.094 176.286 176.094 0.476 0.000 1.022 28 V CA -0.610 61.973 62.300 0.470 0.000 0.830 28 V CB 0.404 32.361 31.823 0.222 0.000 1.012 28 V HN 0.993 nan 8.190 nan 0.000 0.452 29 D N 3.479 124.106 120.400 0.380 0.000 4.134 29 D HA -0.244 4.395 4.640 -0.002 0.000 0.141 29 D C 0.556 177.040 176.300 0.307 0.000 0.779 29 D CA 1.966 56.139 54.000 0.289 0.000 1.126 29 D CB -0.338 40.629 40.800 0.277 0.000 0.523 29 D HN 0.654 nan 8.370 nan 0.000 0.513 30 D N 0.650 121.275 120.400 0.375 0.000 2.402 30 D HA 0.137 4.776 4.640 -0.002 0.000 0.216 30 D C -0.323 176.462 176.300 0.809 0.000 1.128 30 D CA 0.397 54.670 54.000 0.455 0.000 0.833 30 D CB 0.373 41.305 40.800 0.219 0.000 0.971 30 D HN 0.065 nan 8.370 nan 0.000 0.503 31 T N 1.149 116.174 114.554 0.785 0.000 2.753 31 T HA 0.170 4.519 4.350 -0.002 0.000 0.297 31 T C 0.192 175.171 174.700 0.466 0.000 0.981 31 T CA -0.428 62.024 62.100 0.588 0.000 0.956 31 T CB 1.832 71.021 68.868 0.535 0.000 0.936 31 T HN -0.058 nan 8.240 nan 0.000 0.463 32 Q N 2.604 122.458 119.800 0.090 0.000 2.297 32 Q HA 0.259 4.597 4.340 -0.002 0.000 0.267 32 Q C 0.073 175.984 176.000 -0.147 0.000 1.006 32 Q CA -0.113 55.427 55.803 -0.438 0.000 0.896 32 Q CB 0.292 28.651 28.738 -0.631 0.000 1.186 32 Q HN 0.854 nan 8.270 nan 0.000 0.392 33 F N 2.521 122.304 119.950 -0.278 0.000 2.778 33 F HA 0.308 4.834 4.527 -0.002 0.000 0.314 33 F C -0.297 175.392 175.800 -0.186 0.000 1.073 33 F CA -0.477 57.327 58.000 -0.328 0.000 1.218 33 F CB 0.424 39.152 39.000 -0.453 0.000 1.037 33 F HN 0.160 nan 8.300 nan 0.000 0.594 34 V N 0.607 120.105 119.914 -0.693 0.000 3.049 34 V HA 0.902 5.020 4.120 -0.002 0.000 0.309 34 V C -1.210 174.697 176.094 -0.313 0.000 1.148 34 V CA -1.246 60.856 62.300 -0.330 0.000 0.990 34 V CB 1.944 33.645 31.823 -0.204 0.000 1.039 34 V HN 0.535 nan 8.190 nan 0.000 0.430 35 R N 2.056 122.460 120.500 -0.161 0.000 2.604 35 R HA 0.795 5.134 4.340 -0.002 0.000 0.270 35 R C -1.934 174.271 176.300 -0.157 0.000 1.052 35 R CA -0.513 55.465 56.100 -0.202 0.000 0.902 35 R CB 1.503 31.679 30.300 -0.206 0.000 1.233 35 R HN 0.824 nan 8.270 nan 0.000 0.455 36 F N 1.434 121.113 119.950 -0.451 0.000 2.532 36 F HA 0.596 5.122 4.527 -0.002 0.000 0.321 36 F C -1.097 174.521 175.800 -0.303 0.000 1.089 36 F CA -0.542 57.212 58.000 -0.411 0.000 0.926 36 F CB 2.212 40.778 39.000 -0.723 0.000 1.168 36 F HN 0.660 nan 8.300 nan 0.000 0.459 37 D N 2.104 122.047 120.400 -0.761 0.000 2.863 37 D HA 0.135 4.774 4.640 -0.002 0.000 0.245 37 D C 0.296 176.273 176.300 -0.538 0.000 1.211 37 D CA -0.029 53.692 54.000 -0.465 0.000 0.888 37 D CB 2.288 42.890 40.800 -0.330 0.000 1.483 37 D HN 0.607 nan 8.370 nan 0.000 0.533 38 S N 2.322 117.934 115.700 -0.148 0.000 2.507 38 S HA -0.091 4.378 4.470 -0.002 0.000 0.235 38 S C 0.752 175.322 174.600 -0.050 0.000 0.988 38 S CA 0.920 59.133 58.200 0.022 0.000 0.944 38 S CB 0.368 63.699 63.200 0.219 0.000 0.762 38 S HN 0.359 nan 8.310 nan 0.000 0.526 39 D N 1.909 122.248 120.400 -0.102 0.000 3.012 39 D HA 0.443 5.081 4.640 -0.002 0.000 0.284 39 D C 0.827 177.056 176.300 -0.119 0.000 1.259 39 D CA 0.787 54.737 54.000 -0.082 0.000 1.036 39 D CB -0.677 40.090 40.800 -0.056 0.000 1.167 39 D HN 0.451 nan 8.370 nan 0.000 0.429 40 A N 1.131 123.865 122.820 -0.144 0.000 2.592 40 A HA 0.315 4.634 4.320 -0.002 0.000 0.250 40 A C 0.990 178.482 177.584 -0.152 0.000 1.017 40 A CA 0.704 52.656 52.037 -0.143 0.000 0.794 40 A CB -1.046 17.858 19.000 -0.160 0.000 0.917 40 A HN 0.747 nan 8.150 nan 0.000 0.515 41 A N 2.233 124.987 122.820 -0.109 0.000 6.082 41 A HA 0.000 4.319 4.320 -0.002 0.000 0.269 41 A C 0.847 178.381 177.584 -0.083 0.000 2.078 41 A CA 0.980 52.962 52.037 -0.092 0.000 0.711 41 A CB -1.997 16.943 19.000 -0.100 0.000 1.114 41 A HN 2.584 nan 8.150 nan 0.000 0.371 42 S N 0.879 116.542 115.700 -0.062 0.000 2.701 42 S HA 0.517 4.986 4.470 -0.002 0.000 0.317 42 S C -2.328 172.242 174.600 -0.050 0.000 1.149 42 S CA -0.497 57.681 58.200 -0.037 0.000 1.052 42 S CB 0.060 63.254 63.200 -0.010 0.000 1.257 42 S HN 0.705 nan 8.310 nan 0.000 0.532 43 P HA -0.076 nan 4.420 nan 0.000 0.252 43 P C -0.191 177.033 177.300 -0.127 0.000 1.136 43 P CA 0.856 63.795 63.100 -0.268 0.000 0.778 43 P CB 0.038 31.639 31.700 -0.165 0.000 0.722 44 R N 2.263 122.633 120.500 -0.217 0.000 2.548 44 R HA 0.312 4.651 4.340 -0.002 0.000 0.280 44 R C -0.834 175.536 176.300 0.118 0.000 1.061 44 R CA -0.551 55.604 56.100 0.092 0.000 0.915 44 R CB 1.270 31.591 30.300 0.035 0.000 1.210 44 R HN 0.202 nan 8.270 nan 0.000 0.442 45 T N 3.269 118.095 114.554 0.455 0.000 2.831 45 T HA 0.016 4.365 4.350 -0.002 0.000 0.291 45 T C -0.174 174.657 174.700 0.220 0.000 0.981 45 T CA 0.463 62.843 62.100 0.467 0.000 1.174 45 T CB 0.319 69.617 68.868 0.716 0.000 0.929 45 T HN 0.443 nan 8.240 nan 0.000 0.532 46 E N 4.405 124.654 120.200 0.082 0.000 2.179 46 E HA 0.301 4.650 4.350 -0.002 0.000 0.275 46 E C -2.224 174.381 176.600 0.008 0.000 0.945 46 E CA -2.478 53.866 56.400 -0.095 0.000 0.792 46 E CB 1.359 30.978 29.700 -0.135 0.000 1.125 46 E HN 0.378 nan 8.360 nan 0.000 0.397 47 P HA 0.105 nan 4.420 nan 0.000 0.272 47 P C -0.268 176.993 177.300 -0.066 0.000 1.223 47 P CA -0.176 62.970 63.100 0.076 0.000 0.784 47 P CB 0.946 32.642 31.700 -0.008 0.000 0.923 48 R N 0.063 120.502 120.500 -0.101 0.000 2.538 48 R HA 0.495 4.833 4.340 -0.002 0.000 0.372 48 R C -0.092 176.081 176.300 -0.212 0.000 0.950 48 R CA -0.188 55.817 56.100 -0.159 0.000 1.168 48 R CB 0.847 31.037 30.300 -0.184 0.000 1.542 48 R HN 0.564 nan 8.270 nan 0.000 0.536 49 A N 1.020 123.643 122.820 -0.329 0.000 2.515 49 A HA 0.632 4.951 4.320 -0.002 0.000 0.298 49 A C -2.304 174.936 177.584 -0.573 0.000 1.059 49 A CA -1.224 50.477 52.037 -0.560 0.000 0.698 49 A CB 1.976 20.332 19.000 -1.074 0.000 1.289 49 A HN -0.201 nan 8.150 nan 0.000 0.404 50 P HA -0.109 nan 4.420 nan 0.000 0.218 50 P C 1.285 178.520 177.300 -0.109 0.000 1.149 50 P CA 1.382 64.373 63.100 -0.182 0.000 0.817 50 P CB -0.033 31.638 31.700 -0.048 0.000 0.785 51 W N -1.316 120.000 121.300 0.027 0.000 2.678 51 W HA 0.129 4.788 4.660 -0.001 0.000 0.256 51 W C 1.325 177.862 176.519 0.030 0.000 1.280 51 W CA -0.099 57.257 57.345 0.019 0.000 1.345 51 W CB -1.342 28.113 29.460 -0.008 0.000 1.118 51 W HN -0.097 nan 8.180 nan 0.000 0.629 52 I N 1.868 122.355 120.570 -0.138 0.000 2.617 52 I HA -0.121 4.047 4.170 -0.002 0.000 0.256 52 I C 2.227 178.472 176.117 0.213 0.000 1.167 52 I CA 1.404 62.709 61.300 0.008 0.000 1.469 52 I CB -0.293 37.621 38.000 -0.143 0.000 1.098 52 I HN -0.129 nan 8.210 nan 0.000 0.436 53 E N 0.068 120.378 120.200 0.184 0.000 2.268 53 E HA -0.268 4.081 4.350 -0.002 0.000 0.195 53 E C 1.806 178.558 176.600 0.254 0.000 0.995 53 E CA 1.013 57.566 56.400 0.255 0.000 0.836 53 E CB -0.115 29.643 29.700 0.097 0.000 0.763 53 E HN 0.701 nan 8.360 nan 0.000 0.491 54 Q N 0.844 120.758 119.800 0.190 0.000 2.515 54 Q HA -0.012 4.327 4.340 -0.002 0.000 0.212 54 Q C -0.016 176.081 176.000 0.161 0.000 0.970 54 Q CA 0.533 56.432 55.803 0.161 0.000 0.941 54 Q CB 0.154 28.972 28.738 0.133 0.000 0.998 54 Q HN 0.017 nan 8.270 nan 0.000 0.518 55 E N 1.810 122.111 120.200 0.168 0.000 2.259 55 E HA 0.224 4.573 4.350 -0.002 0.000 0.281 55 E C 0.206 176.958 176.600 0.253 0.000 1.037 55 E CA 0.130 56.562 56.400 0.053 0.000 0.854 55 E CB 1.238 30.672 29.700 -0.442 0.000 1.051 55 E HN 0.387 nan 8.360 nan 0.000 0.409 56 G N 3.480 112.418 108.800 0.230 0.000 2.631 56 G HA2 0.072 4.030 3.960 -0.002 0.000 0.271 56 G HA3 0.072 4.030 3.960 -0.002 0.000 0.271 56 G C -1.530 173.617 174.900 0.412 0.000 1.302 56 G CA -0.793 44.485 45.100 0.296 0.000 1.002 56 G HN 0.300 nan 8.290 nan 0.000 0.519 57 P HA -0.035 nan 4.420 nan 0.000 0.218 57 P C 1.448 178.933 177.300 0.309 0.000 1.149 57 P CA 1.083 64.400 63.100 0.361 0.000 0.817 57 P CB 0.271 32.107 31.700 0.226 0.000 0.785 58 E N -1.055 119.289 120.200 0.239 0.000 2.110 58 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 58 E C 1.925 178.629 176.600 0.174 0.000 0.988 58 E CA 1.077 57.588 56.400 0.185 0.000 0.804 58 E CB -1.052 28.745 29.700 0.162 0.000 0.745 58 E HN 0.223 nan 8.360 nan 0.000 0.458 59 Y N -0.918 119.415 120.300 0.054 0.000 2.145 59 Y HA -0.200 4.348 4.550 -0.002 0.000 0.286 59 Y C 1.637 177.461 175.900 -0.127 0.000 1.145 59 Y CA 2.180 60.220 58.100 -0.101 0.000 1.148 59 Y CB -0.469 37.851 38.460 -0.232 0.000 0.981 59 Y HN 0.121 nan 8.280 nan 0.000 0.507 60 W N 0.772 122.206 121.300 0.223 0.000 2.388 60 W HA -0.137 4.522 4.660 -0.002 0.000 0.294 60 W C 2.094 178.657 176.519 0.074 0.000 1.212 60 W CA 0.971 58.404 57.345 0.147 0.000 1.271 60 W CB -0.245 29.341 29.460 0.210 0.000 1.126 60 W HN 0.074 nan 8.180 nan 0.000 0.535 61 D N -0.196 120.363 120.400 0.265 0.000 2.103 61 D HA -0.147 4.491 4.640 -0.002 0.000 0.199 61 D C 1.986 178.322 176.300 0.060 0.000 0.978 61 D CA 1.187 55.285 54.000 0.164 0.000 0.829 61 D CB -0.697 40.185 40.800 0.137 0.000 0.981 61 D HN 0.134 nan 8.370 nan 0.000 0.464 62 R N 0.908 121.399 120.500 -0.014 0.000 2.083 62 R HA -0.124 4.215 4.340 -0.002 0.000 0.237 62 R C 1.964 178.137 176.300 -0.211 0.000 1.137 62 R CA 1.344 57.377 56.100 -0.112 0.000 0.951 62 R CB -0.089 30.128 30.300 -0.137 0.000 0.851 62 R HN 0.147 nan 8.270 nan 0.000 0.434 63 N N -0.745 117.797 118.700 -0.264 0.000 2.043 63 N HA -0.143 4.595 4.740 -0.002 0.000 0.193 63 N C 1.532 176.995 175.510 -0.079 0.000 1.037 63 N CA 2.222 55.110 53.050 -0.271 0.000 0.851 63 N CB -0.209 38.183 38.487 -0.157 0.000 1.027 63 N HN 0.309 nan 8.380 nan 0.000 0.422 64 T N 1.356 116.013 114.554 0.171 0.000 2.720 64 T HA -0.222 4.126 4.350 -0.002 0.000 0.268 64 T C 1.896 176.609 174.700 0.022 0.000 1.037 64 T CA 1.236 63.487 62.100 0.252 0.000 1.144 64 T CB -0.328 68.751 68.868 0.351 0.000 0.864 64 T HN 0.379 nan 8.240 nan 0.000 0.444 65 Q N 0.511 120.292 119.800 -0.032 0.000 2.030 65 Q HA -0.131 4.207 4.340 -0.002 0.000 0.204 65 Q C 2.312 178.198 176.000 -0.190 0.000 0.986 65 Q CA 1.676 57.431 55.803 -0.080 0.000 0.843 65 Q CB -0.357 28.337 28.738 -0.072 0.000 0.904 65 Q HN 0.549 nan 8.270 nan 0.000 0.420 66 I N 0.010 120.386 120.570 -0.325 0.000 2.286 66 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 66 I C 1.851 177.669 176.117 -0.499 0.000 1.115 66 I CA 0.990 62.028 61.300 -0.437 0.000 1.392 66 I CB -0.255 37.399 38.000 -0.576 0.000 1.065 66 I HN 0.200 nan 8.210 nan 0.000 0.418 67 F N 1.130 120.818 119.950 -0.437 0.000 2.163 67 F HA -0.117 4.409 4.527 -0.002 0.000 0.297 67 F C 2.453 177.864 175.800 -0.648 0.000 1.094 67 F CA 1.176 58.750 58.000 -0.711 0.000 1.290 67 F CB -0.798 37.313 39.000 -1.481 0.000 1.017 67 F HN -0.146 nan 8.300 nan 0.000 0.483 68 K N -0.300 119.922 120.400 -0.297 0.000 2.074 68 K HA -0.166 4.152 4.320 -0.002 0.000 0.209 68 K C 2.065 178.615 176.600 -0.083 0.000 1.048 68 K CA 1.973 58.244 56.287 -0.026 0.000 0.926 68 K CB -0.611 31.935 32.500 0.076 0.000 0.713 68 K HN 0.181 nan 8.250 nan 0.000 0.444 69 T N 1.363 115.831 114.554 -0.143 0.000 2.674 69 T HA -0.112 4.237 4.350 -0.002 0.000 0.265 69 T C 1.520 176.108 174.700 -0.186 0.000 1.039 69 T CA 1.431 63.444 62.100 -0.144 0.000 1.150 69 T CB -0.289 68.486 68.868 -0.155 0.000 0.864 69 T HN 0.223 nan 8.240 nan 0.000 0.427 70 N N 0.932 119.468 118.700 -0.273 0.000 2.205 70 N HA -0.090 4.648 4.740 -0.002 0.000 0.186 70 N C 2.007 177.226 175.510 -0.485 0.000 1.015 70 N CA 1.448 54.290 53.050 -0.347 0.000 0.862 70 N CB -0.804 37.396 38.487 -0.479 0.000 0.986 70 N HN 0.462 nan 8.380 nan 0.000 0.429 71 T N 1.542 115.795 114.554 -0.502 0.000 2.652 71 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 71 T C 1.833 176.493 174.700 -0.066 0.000 1.039 71 T CA 1.105 63.057 62.100 -0.247 0.000 1.153 71 T CB -0.184 68.706 68.868 0.036 0.000 0.863 71 T HN 0.235 nan 8.240 nan 0.000 0.428 72 Q N 0.690 120.454 119.800 -0.061 0.000 2.079 72 Q HA -0.065 4.274 4.340 -0.002 0.000 0.200 72 Q C 2.733 178.705 176.000 -0.048 0.000 0.974 72 Q CA 1.545 57.328 55.803 -0.032 0.000 0.840 72 Q CB -0.926 27.790 28.738 -0.037 0.000 0.898 72 Q HN 0.593 nan 8.270 nan 0.000 0.430 73 T N 0.385 114.881 114.554 -0.096 0.000 2.684 73 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 73 T C 1.709 176.302 174.700 -0.178 0.000 1.036 73 T CA 1.453 63.458 62.100 -0.159 0.000 1.148 73 T CB -0.532 68.194 68.868 -0.238 0.000 0.863 73 T HN 0.292 nan 8.240 nan 0.000 0.436 74 Y N 1.243 121.506 120.300 -0.063 0.000 2.439 74 Y HA 0.070 4.618 4.550 -0.002 0.000 0.292 74 Y C 2.662 178.589 175.900 0.045 0.000 1.130 74 Y CA 0.449 58.566 58.100 0.029 0.000 1.254 74 Y CB -0.187 38.325 38.460 0.087 0.000 1.000 74 Y HN 0.071 nan 8.280 nan 0.000 0.554 75 R N 0.023 120.600 120.500 0.128 0.000 2.062 75 R HA -0.185 4.154 4.340 -0.002 0.000 0.231 75 R C 2.131 178.445 176.300 0.024 0.000 1.136 75 R CA 1.687 57.836 56.100 0.083 0.000 0.948 75 R CB -0.307 30.028 30.300 0.058 0.000 0.845 75 R HN 0.347 nan 8.270 nan 0.000 0.430 76 E N 0.289 120.480 120.200 -0.015 0.000 2.153 76 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 76 E C 1.657 178.209 176.600 -0.081 0.000 0.988 76 E CA 1.383 57.752 56.400 -0.053 0.000 0.811 76 E CB 0.165 29.828 29.700 -0.061 0.000 0.746 76 E HN 0.184 nan 8.360 nan 0.000 0.466 77 S N 0.384 116.042 115.700 -0.070 0.000 2.368 77 S HA -0.093 4.376 4.470 -0.002 0.000 0.224 77 S C 1.881 176.427 174.600 -0.089 0.000 1.029 77 S CA 0.672 58.822 58.200 -0.083 0.000 0.988 77 S CB -0.139 63.019 63.200 -0.070 0.000 0.838 77 S HN 0.263 nan 8.310 nan 0.000 0.462 78 L N 0.877 122.100 121.223 -0.001 0.000 2.131 78 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 78 L C 2.715 179.531 176.870 -0.090 0.000 1.092 78 L CA 1.083 55.932 54.840 0.014 0.000 0.759 78 L CB -0.281 41.846 42.059 0.112 0.000 0.903 78 L HN 0.218 nan 8.230 nan 0.000 0.435 79 R N -0.204 120.229 120.500 -0.112 0.000 2.062 79 R HA -0.098 4.240 4.340 -0.002 0.000 0.229 79 R C 2.047 178.173 176.300 -0.290 0.000 1.128 79 R CA 1.657 57.664 56.100 -0.154 0.000 0.960 79 R CB -0.413 29.820 30.300 -0.113 0.000 0.855 79 R HN 0.478 nan 8.270 nan 0.000 0.432 80 N N 0.596 119.068 118.700 -0.381 0.000 2.069 80 N HA -0.189 4.549 4.740 -0.002 0.000 0.191 80 N C 1.869 176.666 175.510 -1.188 0.000 1.031 80 N CA 1.028 53.624 53.050 -0.756 0.000 0.852 80 N CB -0.137 37.978 38.487 -0.620 0.000 1.018 80 N HN 0.076 nan 8.380 nan 0.000 0.423 81 L N 0.911 121.697 121.223 -0.729 0.000 2.083 81 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 81 L C 2.601 179.281 176.870 -0.315 0.000 1.083 81 L CA 1.048 55.555 54.840 -0.556 0.000 0.752 81 L CB -0.290 41.262 42.059 -0.844 0.000 0.899 81 L HN 0.200 nan 8.230 nan 0.000 0.433 82 R N -0.066 120.261 120.500 -0.287 0.000 2.081 82 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 82 R C 2.161 178.394 176.300 -0.111 0.000 1.131 82 R CA 1.588 57.586 56.100 -0.170 0.000 0.960 82 R CB -0.496 29.695 30.300 -0.181 0.000 0.856 82 R HN 0.404 nan 8.270 nan 0.000 0.436 83 G N -0.477 108.185 108.800 -0.229 0.000 2.403 83 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 83 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 83 G C 0.868 175.717 174.900 -0.085 0.000 1.154 83 G CA 0.399 45.393 45.100 -0.177 0.000 0.784 83 G HN 0.279 nan 8.290 nan 0.000 0.538 84 Y N 0.153 120.380 120.300 -0.122 0.000 2.097 84 Y HA -0.076 4.473 4.550 -0.002 0.000 0.282 84 Y C 2.421 178.198 175.900 -0.206 0.000 1.152 84 Y CA 0.456 58.426 58.100 -0.216 0.000 1.136 84 Y CB -1.061 37.182 38.460 -0.361 0.000 0.975 84 Y HN 0.274 nan 8.280 nan 0.000 0.498 85 Y N 0.047 120.428 120.300 0.134 0.000 2.583 85 Y HA -0.014 4.534 4.550 -0.002 0.000 0.293 85 Y C 0.752 176.697 175.900 0.073 0.000 1.157 85 Y CA 0.332 58.498 58.100 0.109 0.000 1.315 85 Y CB -0.509 38.033 38.460 0.136 0.000 1.021 85 Y HN 0.182 nan 8.280 nan 0.000 0.536 86 N N 0.377 119.173 118.700 0.160 0.000 2.741 86 N HA -0.237 4.501 4.740 -0.002 0.000 0.251 86 N C -0.524 175.050 175.510 0.108 0.000 1.112 86 N CA 0.798 53.908 53.050 0.099 0.000 0.750 86 N CB -1.395 37.141 38.487 0.082 0.000 1.119 86 N HN 0.516 nan 8.380 nan 0.000 0.561 87 Q N 0.336 120.219 119.800 0.137 0.000 2.392 87 Q HA 0.240 4.579 4.340 -0.002 0.000 0.262 87 Q C 0.728 176.779 176.000 0.084 0.000 1.003 87 Q CA 0.268 56.148 55.803 0.130 0.000 0.888 87 Q CB 0.750 29.579 28.738 0.153 0.000 1.260 87 Q HN 0.269 nan 8.270 nan 0.000 0.435 88 S N 1.021 116.783 115.700 0.103 0.000 2.596 88 S HA -0.036 4.433 4.470 -0.002 0.000 0.260 88 S C 0.457 175.113 174.600 0.094 0.000 1.336 88 S CA -0.270 57.979 58.200 0.081 0.000 0.993 88 S CB 0.514 63.759 63.200 0.075 0.000 0.923 88 S HN 0.613 nan 8.310 nan 0.000 0.567 89 E N 1.154 121.395 120.200 0.067 0.000 2.403 89 E HA 0.140 4.488 4.350 -0.002 0.000 0.187 89 E C 1.194 177.846 176.600 0.088 0.000 1.073 89 E CA 0.190 56.633 56.400 0.071 0.000 0.888 89 E CB -0.022 29.701 29.700 0.039 0.000 1.035 89 E HN 0.609 nan 8.360 nan 0.000 0.471 90 A N 1.070 123.949 122.820 0.098 0.000 1.956 90 A HA 0.190 4.508 4.320 -0.002 0.000 0.212 90 A C 1.483 179.103 177.584 0.060 0.000 1.188 90 A CA 0.576 52.654 52.037 0.067 0.000 0.675 90 A CB -0.008 19.020 19.000 0.047 0.000 0.845 90 A HN 0.239 nan 8.150 nan 0.000 0.455 91 G N -0.014 108.843 108.800 0.095 0.000 2.444 91 G HA2 0.437 4.395 3.960 -0.002 0.000 0.268 91 G HA3 0.437 4.395 3.960 -0.002 0.000 0.268 91 G C -0.313 174.496 174.900 -0.152 0.000 1.203 91 G CA -0.076 44.975 45.100 -0.083 0.000 0.835 91 G HN 0.156 nan 8.290 nan 0.000 0.543 92 S N 0.937 116.496 115.700 -0.235 0.000 2.474 92 S HA 0.351 4.820 4.470 -0.002 0.000 0.276 92 S C -0.410 173.968 174.600 -0.369 0.000 1.227 92 S CA -0.206 57.898 58.200 -0.160 0.000 1.050 92 S CB 0.268 63.410 63.200 -0.096 0.000 0.939 92 S HN 0.643 nan 8.310 nan 0.000 0.490 93 H N 1.138 120.178 119.070 -0.049 0.000 2.731 93 H HA 0.687 5.242 4.556 -0.002 0.000 0.368 93 H C -0.518 174.754 175.328 -0.095 0.000 1.168 93 H CA -0.710 55.249 56.048 -0.150 0.000 1.181 93 H CB 1.059 30.756 29.762 -0.107 0.000 1.743 93 H HN 0.423 nan 8.280 nan 0.000 0.547 94 I N 1.832 122.358 120.570 -0.074 0.000 2.582 94 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 94 I C -0.707 175.479 176.117 0.114 0.000 1.066 94 I CA -0.507 60.813 61.300 0.034 0.000 1.053 94 I CB 2.126 40.127 38.000 0.003 0.000 1.241 94 I HN 0.306 nan 8.210 nan 0.000 0.421 95 I N 5.409 126.140 120.570 0.269 0.000 2.331 95 I HA 0.320 4.489 4.170 -0.002 0.000 0.292 95 I C -0.328 175.946 176.117 0.262 0.000 0.998 95 I CA -0.350 61.163 61.300 0.354 0.000 1.267 95 I CB 1.112 39.378 38.000 0.443 0.000 1.386 95 I HN 0.502 nan 8.210 nan 0.000 0.476 96 Q N 6.558 126.516 119.800 0.264 0.000 2.337 96 Q HA 0.631 4.970 4.340 -0.002 0.000 0.266 96 Q C -0.810 175.361 176.000 0.286 0.000 1.023 96 Q CA -0.909 55.038 55.803 0.241 0.000 0.829 96 Q CB 3.328 32.185 28.738 0.199 0.000 1.306 96 Q HN 0.505 nan 8.270 nan 0.000 0.449 97 R N 2.606 123.271 120.500 0.275 0.000 2.604 97 R HA 0.575 4.914 4.340 -0.002 0.000 0.281 97 R C -1.531 174.840 176.300 0.118 0.000 1.020 97 R CA -0.461 55.791 56.100 0.254 0.000 0.899 97 R CB 1.531 32.025 30.300 0.323 0.000 1.205 97 R HN 0.750 nan 8.270 nan 0.000 0.450 98 M N 3.383 123.018 119.600 0.059 0.000 2.124 98 M HA 0.389 4.867 4.480 -0.002 0.000 0.280 98 M C -1.680 174.578 176.300 -0.070 0.000 0.954 98 M CA -1.031 54.147 55.300 -0.203 0.000 0.958 98 M CB 1.572 33.984 32.600 -0.313 0.000 1.611 98 M HN 0.547 nan 8.290 nan 0.000 0.449 99 Y N 0.460 120.665 120.300 -0.157 0.000 2.570 99 Y HA 1.049 5.598 4.550 -0.003 0.000 0.345 99 Y C -0.276 175.673 175.900 0.081 0.000 1.014 99 Y CA -0.519 57.576 58.100 -0.009 0.000 1.063 99 Y CB 2.015 40.456 38.460 -0.032 0.000 1.272 99 Y HN 1.060 nan 8.280 nan 0.000 0.477 100 G N -0.441 108.571 108.800 0.354 0.000 2.315 100 G HA2 0.428 4.386 3.960 -0.002 0.000 0.294 100 G HA3 0.428 4.386 3.960 -0.002 0.000 0.294 100 G C -1.717 173.396 174.900 0.355 0.000 1.300 100 G CA -0.511 44.796 45.100 0.345 0.000 0.843 100 G HN 1.499 nan 8.290 nan 0.000 0.527 101 c N -0.799 117.973 118.600 0.286 0.000 2.707 101 c HA 0.905 5.473 4.570 -0.002 0.000 0.313 101 c C -1.170 173.038 174.090 0.197 0.000 1.209 101 c CA -1.194 55.284 56.329 0.248 0.000 1.635 101 c CB 1.657 44.265 42.510 0.163 0.000 2.206 101 c HN 0.675 nan 8.230 nan 0.000 0.485 102 D N 1.411 121.926 120.400 0.192 0.000 2.256 102 D HA 0.708 5.346 4.640 -0.002 0.000 0.246 102 D C -0.643 175.718 176.300 0.102 0.000 1.042 102 D CA -0.067 54.020 54.000 0.145 0.000 0.841 102 D CB 1.728 42.633 40.800 0.175 0.000 1.223 102 D HN 0.618 nan 8.370 nan 0.000 0.470 103 L N 1.232 122.511 121.223 0.092 0.000 2.346 103 L HA 0.620 4.959 4.340 -0.002 0.000 0.276 103 L C 1.090 177.990 176.870 0.050 0.000 1.006 103 L CA -1.017 53.866 54.840 0.072 0.000 0.817 103 L CB 1.982 44.094 42.059 0.089 0.000 1.272 103 L HN 0.333 nan 8.230 nan 0.000 0.421 104 G N 1.633 110.451 108.800 0.030 0.000 2.616 104 G HA2 0.329 4.288 3.960 -0.002 0.000 0.268 104 G HA3 0.329 4.288 3.960 -0.002 0.000 0.268 104 G C -2.142 172.760 174.900 0.003 0.000 1.213 104 G CA -0.985 44.119 45.100 0.007 0.000 0.926 104 G HN 0.480 nan 8.290 nan 0.000 0.523 105 P HA 0.113 nan 4.420 nan 0.000 0.249 105 P C -0.671 176.631 177.300 0.003 0.000 1.686 105 P CA 0.376 63.466 63.100 -0.016 0.000 0.873 105 P CB 0.043 31.721 31.700 -0.037 0.000 1.828 106 D N -2.767 117.640 120.400 0.013 0.000 2.116 106 D HA 0.137 4.776 4.640 -0.002 0.000 0.347 106 D C 1.381 177.688 176.300 0.012 0.000 1.045 106 D CA 0.664 54.669 54.000 0.009 0.000 0.885 106 D CB -0.441 40.360 40.800 0.002 0.000 1.654 106 D HN 0.142 nan 8.370 nan 0.000 0.533 107 G N -0.044 108.769 108.800 0.022 0.000 2.253 107 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.209 107 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.209 107 G C 0.161 175.067 174.900 0.009 0.000 0.997 107 G CA -0.307 44.804 45.100 0.017 0.000 0.640 107 G HN 0.343 nan 8.290 nan 0.000 0.496 108 R N -0.007 120.498 120.500 0.008 0.000 2.490 108 R HA 0.656 4.995 4.340 -0.002 0.000 0.278 108 R C 0.386 176.693 176.300 0.012 0.000 1.069 108 R CA -0.647 55.456 56.100 0.003 0.000 1.080 108 R CB 0.826 31.125 30.300 -0.001 0.000 1.030 108 R HN 0.317 nan 8.270 nan 0.000 0.491 109 L N 3.172 124.401 121.223 0.010 0.000 2.462 109 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 109 L C 0.063 176.944 176.870 0.017 0.000 1.166 109 L CA 0.488 55.340 54.840 0.019 0.000 0.880 109 L CB 0.341 42.407 42.059 0.011 0.000 1.142 109 L HN 0.634 nan 8.230 nan 0.000 0.473 110 L N 4.795 126.037 121.223 0.032 0.000 2.116 110 L HA 0.297 4.636 4.340 -0.002 0.000 0.200 110 L C 0.891 177.767 176.870 0.010 0.000 1.084 110 L CA 1.245 56.100 54.840 0.025 0.000 0.766 110 L CB -0.380 41.705 42.059 0.042 0.000 0.930 110 L HN 0.907 nan 8.230 nan 0.000 0.453 111 R N -2.240 118.274 120.500 0.024 0.000 2.712 111 R HA 0.594 4.932 4.340 -0.002 0.000 0.272 111 R C -0.741 175.548 176.300 -0.018 0.000 1.032 111 R CA -0.537 55.536 56.100 -0.045 0.000 0.874 111 R CB 0.541 30.755 30.300 -0.144 0.000 1.256 111 R HN -0.026 nan 8.270 nan 0.000 0.468 112 G N 0.628 109.384 108.800 -0.074 0.000 2.389 112 G HA2 0.545 4.503 3.960 -0.002 0.000 0.328 112 G HA3 0.545 4.503 3.960 -0.002 0.000 0.328 112 G C -1.032 173.797 174.900 -0.118 0.000 1.133 112 G CA -0.560 44.556 45.100 0.028 0.000 0.891 112 G HN 0.556 nan 8.290 nan 0.000 0.485 113 H N 0.545 119.673 119.070 0.098 0.000 2.600 113 H HA 0.420 4.974 4.556 -0.002 0.000 0.357 113 H C -1.500 173.909 175.328 0.136 0.000 1.106 113 H CA -0.563 55.541 56.048 0.093 0.000 1.193 113 H CB 2.983 32.793 29.762 0.081 0.000 1.594 113 H HN 0.540 nan 8.280 nan 0.000 0.526 114 D N 2.288 122.824 120.400 0.225 0.000 2.478 114 D HA 0.150 4.789 4.640 -0.002 0.000 0.240 114 D C -1.076 175.390 176.300 0.276 0.000 1.364 114 D CA -0.315 53.834 54.000 0.248 0.000 0.987 114 D CB 1.256 42.170 40.800 0.189 0.000 1.328 114 D HN 0.405 nan 8.370 nan 0.000 0.584 115 Q N 1.511 121.473 119.800 0.270 0.000 2.365 115 Q HA 0.746 5.085 4.340 -0.002 0.000 0.269 115 Q C -1.066 175.117 176.000 0.304 0.000 1.061 115 Q CA -0.988 54.982 55.803 0.277 0.000 0.816 115 Q CB 2.322 31.192 28.738 0.219 0.000 1.325 115 Q HN 0.346 nan 8.270 nan 0.000 0.446 116 S N 0.494 116.405 115.700 0.351 0.000 2.548 116 S HA 0.889 5.358 4.470 -0.002 0.000 0.286 116 S C -1.471 173.353 174.600 0.372 0.000 1.098 116 S CA -0.743 57.685 58.200 0.381 0.000 0.930 116 S CB 1.935 65.420 63.200 0.475 0.000 1.070 116 S HN 0.671 nan 8.310 nan 0.000 0.480 117 A N 1.652 124.676 122.820 0.340 0.000 2.520 117 A HA 0.715 5.034 4.320 -0.002 0.000 0.298 117 A C -2.149 175.619 177.584 0.308 0.000 1.051 117 A CA -0.506 51.725 52.037 0.323 0.000 0.690 117 A CB 1.082 20.227 19.000 0.240 0.000 1.281 117 A HN 0.721 nan 8.150 nan 0.000 0.402 118 Y N 1.667 122.035 120.300 0.114 0.000 2.328 118 Y HA 0.435 4.983 4.550 -0.002 0.000 0.337 118 Y C 0.042 175.969 175.900 0.045 0.000 0.966 118 Y CA -0.537 57.578 58.100 0.025 0.000 1.136 118 Y CB 1.004 39.393 38.460 -0.119 0.000 1.170 118 Y HN 0.903 nan 8.280 nan 0.000 0.470 119 D N 4.015 124.208 120.400 -0.345 0.000 2.911 119 D HA -0.206 4.433 4.640 -0.002 0.000 0.227 119 D C 1.204 177.451 176.300 -0.087 0.000 1.164 119 D CA 1.887 55.721 54.000 -0.277 0.000 0.782 119 D CB -1.224 39.358 40.800 -0.364 0.000 1.094 119 D HN 1.154 nan 8.370 nan 0.000 0.425 120 G N -1.005 107.793 108.800 -0.003 0.000 2.213 120 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.236 120 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.236 120 G C 0.298 175.245 174.900 0.078 0.000 0.991 120 G CA 0.419 45.542 45.100 0.039 0.000 0.629 120 G HN 0.453 nan 8.290 nan 0.000 0.517 121 K N 1.488 121.949 120.400 0.102 0.000 2.156 121 K HA 0.440 4.758 4.320 -0.002 0.000 0.271 121 K C -0.515 176.213 176.600 0.214 0.000 0.995 121 K CA -0.695 55.677 56.287 0.141 0.000 0.890 121 K CB 0.854 33.438 32.500 0.140 0.000 1.073 121 K HN 0.262 nan 8.250 nan 0.000 0.454 122 D N 1.602 122.119 120.400 0.195 0.000 2.548 122 D HA -0.123 4.515 4.640 -0.002 0.000 0.231 122 D C -0.041 176.440 176.300 0.302 0.000 1.142 122 D CA 0.821 54.958 54.000 0.228 0.000 0.866 122 D CB 0.325 41.227 40.800 0.169 0.000 1.190 122 D HN 0.448 nan 8.370 nan 0.000 0.469 123 Y N 1.736 122.142 120.300 0.178 0.000 3.059 123 Y HA 0.401 4.950 4.550 -0.002 0.000 0.212 123 Y C -0.358 175.615 175.900 0.121 0.000 0.947 123 Y CA -0.273 57.925 58.100 0.163 0.000 1.571 123 Y CB 0.409 38.989 38.460 0.199 0.000 1.432 123 Y HN 0.399 nan 8.280 nan 0.000 0.450 124 I N 1.248 121.961 120.570 0.238 0.000 2.545 124 I HA 0.737 4.906 4.170 -0.002 0.000 0.292 124 I C -1.353 174.994 176.117 0.384 0.000 1.040 124 I CA -0.741 60.663 61.300 0.173 0.000 1.068 124 I CB 1.788 39.799 38.000 0.019 0.000 1.251 124 I HN 0.305 nan 8.210 nan 0.000 0.424 125 A N 6.340 129.414 122.820 0.423 0.000 2.515 125 A HA 0.722 5.041 4.320 -0.002 0.000 0.298 125 A C -1.914 175.917 177.584 0.412 0.000 1.059 125 A CA -0.590 51.689 52.037 0.403 0.000 0.698 125 A CB 1.317 20.464 19.000 0.244 0.000 1.289 125 A HN 0.681 nan 8.150 nan 0.000 0.404 126 L N 2.091 123.442 121.223 0.214 0.000 2.290 126 L HA 0.337 4.676 4.340 -0.002 0.000 0.284 126 L C -0.049 176.751 176.870 -0.118 0.000 1.078 126 L CA -0.154 54.577 54.840 -0.183 0.000 0.815 126 L CB 0.378 42.233 42.059 -0.341 0.000 1.162 126 L HN 0.712 nan 8.230 nan 0.000 0.435 127 N N 3.178 121.777 118.700 -0.169 0.000 2.444 127 N HA 0.018 4.757 4.740 -0.002 0.000 0.255 127 N C 0.813 176.242 175.510 -0.135 0.000 1.255 127 N CA -0.174 52.811 53.050 -0.109 0.000 0.933 127 N CB 0.513 38.944 38.487 -0.093 0.000 1.143 127 N HN 0.625 nan 8.380 nan 0.000 0.453 128 E N 0.158 120.295 120.200 -0.104 0.000 2.187 128 E HA -0.268 4.080 4.350 -0.002 0.000 0.199 128 E C 0.499 177.033 176.600 -0.110 0.000 1.004 128 E CA 1.791 58.123 56.400 -0.112 0.000 0.813 128 E CB -0.023 29.625 29.700 -0.086 0.000 0.736 128 E HN 0.647 nan 8.360 nan 0.000 0.468 129 D N -0.440 119.896 120.400 -0.106 0.000 2.312 129 D HA -0.133 4.505 4.640 -0.002 0.000 0.211 129 D C 0.911 177.136 176.300 -0.125 0.000 0.964 129 D CA 0.528 54.468 54.000 -0.099 0.000 0.877 129 D CB -0.207 40.542 40.800 -0.084 0.000 0.924 129 D HN 0.217 nan 8.370 nan 0.000 0.515 130 L N -0.591 120.527 121.223 -0.175 0.000 4.429 130 L HA -0.300 4.038 4.340 -0.002 0.000 0.422 130 L C 1.144 177.861 176.870 -0.254 0.000 1.149 130 L CA 0.672 55.379 54.840 -0.222 0.000 0.972 130 L CB -2.559 39.414 42.059 -0.144 0.000 2.059 130 L HN 0.390 nan 8.230 nan 0.000 0.870 131 S N -2.907 112.651 115.700 -0.237 0.000 2.539 131 S HA 0.255 4.724 4.470 -0.002 0.000 0.226 131 S C 0.708 175.159 174.600 -0.247 0.000 1.054 131 S CA 0.299 58.382 58.200 -0.195 0.000 0.910 131 S CB 0.717 63.855 63.200 -0.102 0.000 0.818 131 S HN 0.527 nan 8.310 nan 0.000 0.490 132 S N -0.432 115.086 115.700 -0.302 0.000 2.715 132 S HA 0.813 5.282 4.470 -0.002 0.000 0.307 132 S C -1.480 172.868 174.600 -0.420 0.000 1.119 132 S CA -1.003 57.054 58.200 -0.239 0.000 0.937 132 S CB 0.636 63.802 63.200 -0.057 0.000 1.150 132 S HN 0.500 nan 8.310 nan 0.000 0.521 133 W N -0.303 121.025 121.300 0.047 0.000 2.799 133 W HA 0.628 5.287 4.660 -0.001 0.000 0.349 133 W C -0.584 175.950 176.519 0.025 0.000 1.100 133 W CA -0.615 56.767 57.345 0.062 0.000 1.174 133 W CB 1.889 31.411 29.460 0.103 0.000 1.427 133 W HN 0.552 nan 8.180 nan 0.000 0.547 134 T N 2.197 116.917 114.554 0.276 0.000 2.815 134 T HA 0.645 4.994 4.350 -0.002 0.000 0.289 134 T C -0.580 174.175 174.700 0.092 0.000 1.000 134 T CA -0.439 61.745 62.100 0.140 0.000 0.958 134 T CB 0.686 69.611 68.868 0.095 0.000 0.944 134 T HN 0.488 nan 8.240 nan 0.000 0.442 135 A N 2.354 125.176 122.820 0.004 0.000 2.288 135 A HA 0.822 5.141 4.320 -0.002 0.000 0.320 135 A C 1.163 178.681 177.584 -0.111 0.000 1.217 135 A CA -0.467 51.494 52.037 -0.126 0.000 0.840 135 A CB 0.686 19.558 19.000 -0.214 0.000 1.179 135 A HN 0.929 nan 8.150 nan 0.000 0.504 136 A N 2.659 125.401 122.820 -0.130 0.000 1.824 136 A HA 0.120 4.439 4.320 -0.002 0.000 0.215 136 A C 1.042 178.603 177.584 -0.040 0.000 1.209 136 A CA 1.976 53.990 52.037 -0.037 0.000 0.614 136 A CB -0.707 18.314 19.000 0.036 0.000 0.852 136 A HN 0.881 nan 8.150 nan 0.000 0.447 137 D N -2.550 117.818 120.400 -0.053 0.000 2.511 137 D HA 0.318 4.956 4.640 -0.002 0.000 0.283 137 D C 1.165 177.395 176.300 -0.116 0.000 1.198 137 D CA 0.565 54.550 54.000 -0.025 0.000 1.097 137 D CB -0.519 40.336 40.800 0.091 0.000 1.160 137 D HN 0.249 nan 8.370 nan 0.000 0.589 138 T N -3.725 110.765 114.554 -0.107 0.000 2.978 138 T HA 0.170 4.519 4.350 -0.002 0.000 0.262 138 T C 1.975 176.511 174.700 -0.273 0.000 1.063 138 T CA 0.801 62.804 62.100 -0.163 0.000 1.140 138 T CB -0.722 68.077 68.868 -0.115 0.000 0.886 138 T HN 0.460 nan 8.240 nan 0.000 0.470 139 A N 2.443 125.077 122.820 -0.310 0.000 1.873 139 A HA 0.143 4.461 4.320 -0.002 0.000 0.218 139 A C 2.825 180.102 177.584 -0.511 0.000 1.193 139 A CA 2.242 53.998 52.037 -0.469 0.000 0.629 139 A CB -1.554 17.032 19.000 -0.690 0.000 0.826 139 A HN 0.774 nan 8.150 nan 0.000 0.447 140 A N -1.084 121.379 122.820 -0.594 0.000 2.076 140 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 140 A C 2.030 179.240 177.584 -0.623 0.000 1.160 140 A CA 1.618 53.066 52.037 -0.982 0.000 0.653 140 A CB -0.547 17.661 19.000 -1.321 0.000 0.801 140 A HN 0.713 nan 8.150 nan 0.000 0.455 141 Q N -0.787 118.738 119.800 -0.457 0.000 2.297 141 Q HA -0.076 4.263 4.340 -0.002 0.000 0.204 141 Q C 1.730 177.504 176.000 -0.377 0.000 0.962 141 Q CA 0.744 56.341 55.803 -0.344 0.000 0.879 141 Q CB -0.150 28.443 28.738 -0.242 0.000 0.947 141 Q HN 0.619 nan 8.270 nan 0.000 0.462 142 I N 0.312 120.581 120.570 -0.501 0.000 2.193 142 I HA -0.191 3.978 4.170 -0.002 0.000 0.240 142 I C 2.144 177.944 176.117 -0.530 0.000 1.084 142 I CA 1.416 62.397 61.300 -0.532 0.000 1.365 142 I CB -1.378 36.139 38.000 -0.806 0.000 1.064 142 I HN 0.156 nan 8.210 nan 0.000 0.410 143 T N 0.624 114.783 114.554 -0.658 0.000 2.699 143 T HA -0.275 4.073 4.350 -0.002 0.000 0.268 143 T C 1.869 176.050 174.700 -0.865 0.000 1.036 143 T CA 1.557 63.182 62.100 -0.792 0.000 1.147 143 T CB -0.309 68.045 68.868 -0.856 0.000 0.862 143 T HN 0.363 nan 8.240 nan 0.000 0.446 144 Q N 0.477 119.884 119.800 -0.654 0.000 2.135 144 Q HA -0.150 4.188 4.340 -0.002 0.000 0.204 144 Q C 2.457 178.298 176.000 -0.264 0.000 0.981 144 Q CA 1.396 56.919 55.803 -0.467 0.000 0.856 144 Q CB -0.016 28.551 28.738 -0.285 0.000 0.902 144 Q HN 0.476 nan 8.270 nan 0.000 0.425 145 R N -0.257 120.100 120.500 -0.238 0.000 2.093 145 R HA -0.023 4.316 4.340 -0.002 0.000 0.224 145 R C 2.272 178.514 176.300 -0.096 0.000 1.101 145 R CA 0.988 57.010 56.100 -0.130 0.000 0.979 145 R CB 0.071 30.294 30.300 -0.128 0.000 0.877 145 R HN 0.120 nan 8.270 nan 0.000 0.441 146 K N -0.636 119.666 120.400 -0.163 0.000 2.211 146 K HA -0.144 4.174 4.320 -0.002 0.000 0.203 146 K C 1.438 178.098 176.600 0.100 0.000 1.050 146 K CA 0.958 57.202 56.287 -0.072 0.000 0.945 146 K CB 0.076 32.494 32.500 -0.137 0.000 0.732 146 K HN 0.224 nan 8.250 nan 0.000 0.451 147 W N 1.281 122.460 121.300 -0.201 0.000 2.640 147 W HA 0.084 4.743 4.660 -0.002 0.000 0.268 147 W C 1.600 178.083 176.519 -0.061 0.000 1.263 147 W CA 0.043 57.262 57.345 -0.210 0.000 1.344 147 W CB -0.357 28.788 29.460 -0.525 0.000 1.093 147 W HN 0.125 nan 8.180 nan 0.000 0.603 148 E N 0.118 120.421 120.200 0.172 0.000 2.106 148 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 148 E C 2.275 178.942 176.600 0.111 0.000 0.984 148 E CA 1.311 57.813 56.400 0.170 0.000 0.806 148 E CB -0.150 29.624 29.700 0.124 0.000 0.750 148 E HN 0.080 nan 8.360 nan 0.000 0.458 149 A N 1.084 123.950 122.820 0.076 0.000 1.930 149 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 149 A C 2.198 179.815 177.584 0.054 0.000 1.175 149 A CA 1.493 53.560 52.037 0.051 0.000 0.627 149 A CB -0.216 18.801 19.000 0.029 0.000 0.815 149 A HN 0.256 nan 8.150 nan 0.000 0.443 150 A N -1.760 121.105 122.820 0.075 0.000 2.275 150 A HA 0.355 4.673 4.320 -0.002 0.000 0.212 150 A C 1.068 178.678 177.584 0.043 0.000 1.201 150 A CA 0.334 52.402 52.037 0.051 0.000 0.843 150 A CB -0.278 18.755 19.000 0.055 0.000 0.873 150 A HN 0.451 nan 8.150 nan 0.000 0.492 151 R N -1.532 119.015 120.500 0.080 0.000 3.525 151 R HA -0.169 4.170 4.340 -0.002 0.000 0.276 151 R C 0.746 177.089 176.300 0.073 0.000 1.116 151 R CA 0.478 56.629 56.100 0.086 0.000 0.745 151 R CB -2.437 27.890 30.300 0.046 0.000 1.185 151 R HN 0.346 nan 8.270 nan 0.000 0.454 152 V N -0.462 119.495 119.914 0.071 0.000 2.469 152 V HA -0.332 3.787 4.120 -0.002 0.000 0.251 152 V C 2.657 178.813 176.094 0.104 0.000 1.064 152 V CA 2.323 64.597 62.300 -0.044 0.000 1.066 152 V CB -0.508 31.056 31.823 -0.431 0.000 0.667 152 V HN 0.676 nan 8.190 nan 0.000 0.461 153 A N -0.151 122.854 122.820 0.309 0.000 1.978 153 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 153 A C 2.123 179.687 177.584 -0.033 0.000 1.170 153 A CA 2.003 54.086 52.037 0.077 0.000 0.636 153 A CB -0.397 18.573 19.000 -0.050 0.000 0.810 153 A HN 0.567 nan 8.150 nan 0.000 0.448 154 E N -0.265 119.938 120.200 0.004 0.000 2.158 154 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 154 E C 2.187 178.776 176.600 -0.019 0.000 0.982 154 E CA 1.055 57.446 56.400 -0.014 0.000 0.823 154 E CB -0.247 29.452 29.700 -0.001 0.000 0.766 154 E HN 0.740 nan 8.360 nan 0.000 0.468 155 Q N 0.081 119.863 119.800 -0.030 0.000 2.061 155 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 155 Q C 2.184 178.164 176.000 -0.034 0.000 0.984 155 Q CA 1.177 56.952 55.803 -0.046 0.000 0.846 155 Q CB -0.185 28.495 28.738 -0.098 0.000 0.902 155 Q HN 0.280 nan 8.270 nan 0.000 0.421 156 L N 0.077 121.265 121.223 -0.057 0.000 2.027 156 L HA -0.189 4.149 4.340 -0.002 0.000 0.206 156 L C 2.691 179.578 176.870 0.029 0.000 1.074 156 L CA 1.146 55.961 54.840 -0.042 0.000 0.745 156 L CB -0.277 41.726 42.059 -0.094 0.000 0.898 156 L HN 0.162 nan 8.230 nan 0.000 0.433 157 R N -0.204 120.283 120.500 -0.021 0.000 2.091 157 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 157 R C 2.205 178.515 176.300 0.018 0.000 1.136 157 R CA 1.480 57.571 56.100 -0.016 0.000 0.959 157 R CB -0.247 30.024 30.300 -0.047 0.000 0.856 157 R HN 0.396 nan 8.270 nan 0.000 0.437 158 A N -0.393 122.443 122.820 0.027 0.000 1.969 158 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 158 A C 1.892 179.521 177.584 0.075 0.000 1.169 158 A CA 1.154 53.213 52.037 0.037 0.000 0.635 158 A CB -0.579 18.439 19.000 0.031 0.000 0.810 158 A HN 0.618 nan 8.150 nan 0.000 0.445 159 Y N 0.210 120.498 120.300 -0.019 0.000 2.231 159 Y HA 0.048 4.597 4.550 -0.002 0.000 0.294 159 Y C 1.813 177.742 175.900 0.049 0.000 1.120 159 Y CA 1.530 59.633 58.100 0.006 0.000 1.141 159 Y CB -0.131 38.304 38.460 -0.042 0.000 1.022 159 Y HN 0.167 nan 8.280 nan 0.000 0.523 160 L N 0.097 121.404 121.223 0.140 0.000 2.291 160 L HA -0.087 4.252 4.340 -0.002 0.000 0.214 160 L C 1.564 178.435 176.870 0.001 0.000 1.120 160 L CA 1.325 56.215 54.840 0.085 0.000 0.799 160 L CB -0.311 41.837 42.059 0.148 0.000 0.925 160 L HN 0.293 nan 8.230 nan 0.000 0.446 161 E N -0.662 119.532 120.200 -0.009 0.000 2.476 161 E HA 0.112 4.460 4.350 -0.002 0.000 0.199 161 E C 1.501 178.081 176.600 -0.033 0.000 1.021 161 E CA 0.406 56.795 56.400 -0.019 0.000 0.907 161 E CB 0.672 30.364 29.700 -0.014 0.000 0.974 161 E HN 0.472 nan 8.360 nan 0.000 0.489 162 G N 0.928 109.699 108.800 -0.049 0.000 2.446 162 G HA2 0.066 4.024 3.960 -0.002 0.000 0.202 162 G HA3 0.066 4.024 3.960 -0.002 0.000 0.202 162 G C 1.226 176.087 174.900 -0.065 0.000 1.842 162 G CA -0.312 44.762 45.100 -0.043 0.000 0.703 162 G HN -0.035 nan 8.290 nan 0.000 0.731 163 L N 0.478 121.658 121.223 -0.071 0.000 2.013 163 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 163 L C 2.982 179.793 176.870 -0.099 0.000 1.073 163 L CA 1.351 56.188 54.840 -0.005 0.000 0.753 163 L CB -0.574 41.500 42.059 0.025 0.000 0.890 163 L HN 0.465 nan 8.230 nan 0.000 0.432 164 c N -0.491 117.806 118.600 -0.506 0.000 2.393 164 c HA -0.170 4.399 4.570 -0.002 0.000 0.276 164 c C 2.814 176.866 174.090 -0.064 0.000 1.215 164 c CA 1.180 57.287 56.329 -0.371 0.000 1.743 164 c CB -0.502 41.756 42.510 -0.420 0.000 2.044 164 c HN 0.369 nan 8.230 nan 0.000 0.464 165 V N 0.593 120.465 119.914 -0.071 0.000 2.261 165 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 165 V C 2.485 178.538 176.094 -0.068 0.000 1.047 165 V CA 2.464 64.740 62.300 -0.040 0.000 1.015 165 V CB -0.980 30.819 31.823 -0.040 0.000 0.642 165 V HN 0.660 nan 8.190 nan 0.000 0.446 166 E N -1.210 118.939 120.200 -0.085 0.000 2.118 166 E HA -0.278 4.071 4.350 -0.002 0.000 0.195 166 E C 2.027 178.446 176.600 -0.300 0.000 0.992 166 E CA 2.049 58.342 56.400 -0.177 0.000 0.804 166 E CB -0.165 29.434 29.700 -0.168 0.000 0.741 166 E HN 0.731 nan 8.360 nan 0.000 0.458 167 W N -0.038 121.114 121.300 -0.246 0.000 2.523 167 W HA 0.011 4.670 4.660 -0.002 0.000 0.278 167 W C 2.073 178.154 176.519 -0.730 0.000 1.236 167 W CA 0.055 57.130 57.345 -0.450 0.000 1.306 167 W CB -0.180 29.095 29.460 -0.308 0.000 1.101 167 W HN 0.189 nan 8.180 nan 0.000 0.577 168 L N 0.954 122.082 121.223 -0.157 0.000 2.056 168 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 168 L C 2.236 179.007 176.870 -0.165 0.000 1.078 168 L CA 1.876 56.656 54.840 -0.100 0.000 0.749 168 L CB -0.707 41.387 42.059 0.058 0.000 0.901 168 L HN -0.110 nan 8.230 nan 0.000 0.433 169 R N -0.814 119.585 120.500 -0.168 0.000 2.152 169 R HA -0.166 4.173 4.340 -0.002 0.000 0.232 169 R C 2.435 178.602 176.300 -0.222 0.000 1.117 169 R CA 1.481 57.478 56.100 -0.172 0.000 0.981 169 R CB -0.288 29.923 30.300 -0.148 0.000 0.870 169 R HN 0.410 nan 8.270 nan 0.000 0.451 170 R N -0.267 120.047 120.500 -0.311 0.000 2.062 170 R HA -0.139 4.200 4.340 -0.002 0.000 0.229 170 R C 1.572 177.761 176.300 -0.186 0.000 1.128 170 R CA 1.364 57.277 56.100 -0.311 0.000 0.960 170 R CB -0.162 29.841 30.300 -0.494 0.000 0.855 170 R HN 0.157 nan 8.270 nan 0.000 0.432 171 Y N 1.010 121.191 120.300 -0.199 0.000 2.274 171 Y HA -0.121 4.428 4.550 -0.002 0.000 0.290 171 Y C 2.056 177.586 175.900 -0.617 0.000 1.145 171 Y CA 0.661 58.504 58.100 -0.428 0.000 1.203 171 Y CB -0.543 37.606 38.460 -0.518 0.000 0.984 171 Y HN 0.074 nan 8.280 nan 0.000 0.533 172 L N -0.516 120.527 121.223 -0.299 0.000 2.201 172 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 172 L C 2.303 178.996 176.870 -0.295 0.000 1.105 172 L CA 1.364 55.986 54.840 -0.363 0.000 0.775 172 L CB -0.228 41.633 42.059 -0.330 0.000 0.913 172 L HN 0.121 nan 8.230 nan 0.000 0.440 173 E N 0.245 120.312 120.200 -0.222 0.000 2.102 173 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 173 E C 1.874 178.391 176.600 -0.139 0.000 0.971 173 E CA 0.698 57.004 56.400 -0.157 0.000 0.821 173 E CB 0.108 29.735 29.700 -0.121 0.000 0.777 173 E HN 0.227 nan 8.360 nan 0.000 0.460 174 N N -0.206 118.414 118.700 -0.133 0.000 2.094 174 N HA -0.100 4.639 4.740 -0.002 0.000 0.191 174 N C 0.940 176.416 175.510 -0.056 0.000 1.023 174 N CA 1.614 54.642 53.050 -0.036 0.000 0.857 174 N CB -0.243 38.300 38.487 0.095 0.000 1.013 174 N HN 0.227 nan 8.380 nan 0.000 0.426 175 G N -0.166 108.415 108.800 -0.365 0.000 4.637 175 G HA2 0.101 4.059 3.960 -0.002 0.000 0.294 175 G HA3 0.101 4.059 3.960 -0.002 0.000 0.294 175 G C 0.835 175.562 174.900 -0.290 0.000 1.215 175 G CA -0.284 44.596 45.100 -0.366 0.000 0.943 175 G HN 0.326 nan 8.290 nan 0.000 0.572 176 K N -0.064 120.219 120.400 -0.195 0.000 2.286 176 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 176 K C 1.359 177.922 176.600 -0.062 0.000 1.045 176 K CA 1.512 57.714 56.287 -0.142 0.000 0.935 176 K CB 0.077 32.516 32.500 -0.102 0.000 0.737 176 K HN 0.356 nan 8.250 nan 0.000 0.460 177 E N 0.355 120.539 120.200 -0.027 0.000 2.442 177 E HA -0.041 4.307 4.350 -0.002 0.000 0.195 177 E C 1.323 177.946 176.600 0.039 0.000 1.030 177 E CA 1.255 57.665 56.400 0.017 0.000 0.869 177 E CB 0.481 30.198 29.700 0.028 0.000 0.857 177 E HN 0.663 nan 8.360 nan 0.000 0.505 178 T N -2.454 112.121 114.554 0.035 0.000 2.969 178 T HA 0.181 4.530 4.350 -0.002 0.000 0.250 178 T C 1.730 176.462 174.700 0.053 0.000 1.021 178 T CA -0.169 61.962 62.100 0.052 0.000 1.003 178 T CB 0.045 68.975 68.868 0.103 0.000 1.040 178 T HN -0.009 nan 8.240 nan 0.000 0.492 179 L N -0.076 121.154 121.223 0.011 0.000 2.470 179 L HA 0.357 4.696 4.340 -0.002 0.000 0.219 179 L C 2.614 179.561 176.870 0.129 0.000 1.071 179 L CA 0.477 55.349 54.840 0.053 0.000 0.850 179 L CB -0.053 41.886 42.059 -0.199 0.000 1.040 179 L HN 0.184 nan 8.230 nan 0.000 0.475 180 Q N -0.532 119.305 119.800 0.060 0.000 2.350 180 Q HA 0.111 4.450 4.340 -0.002 0.000 0.225 180 Q C 0.741 176.841 176.000 0.166 0.000 0.878 180 Q CA -0.155 55.730 55.803 0.136 0.000 0.935 180 Q CB 0.891 29.632 28.738 0.005 0.000 1.099 180 Q HN 0.188 nan 8.270 nan 0.000 0.527 181 R N 1.460 122.045 120.500 0.143 0.000 2.308 181 R HA 0.462 4.801 4.340 -0.002 0.000 0.305 181 R C -1.067 175.362 176.300 0.216 0.000 1.053 181 R CA 0.027 56.214 56.100 0.145 0.000 0.957 181 R CB 0.796 31.161 30.300 0.110 0.000 1.022 181 R HN -0.019 nan 8.270 nan 0.000 0.461 182 A N 3.677 126.618 122.820 0.201 0.000 2.309 182 A HA 0.167 4.486 4.320 -0.002 0.000 0.298 182 A C -0.754 177.007 177.584 0.295 0.000 1.165 182 A CA -0.561 51.632 52.037 0.260 0.000 0.821 182 A CB 0.861 19.964 19.000 0.171 0.000 1.102 182 A HN 0.784 nan 8.150 nan 0.000 0.500 183 D N 3.206 123.853 120.400 0.412 0.000 2.467 183 D HA 0.391 5.030 4.640 -0.002 0.000 0.220 183 D C -2.289 174.210 176.300 0.332 0.000 1.103 183 D CA -1.398 52.809 54.000 0.344 0.000 0.886 183 D CB 1.038 42.053 40.800 0.358 0.000 1.025 183 D HN 0.258 nan 8.370 nan 0.000 0.514 184 P HA 0.147 nan 4.420 nan 0.000 0.269 184 P C -2.609 174.745 177.300 0.090 0.000 1.209 184 P CA -1.306 61.885 63.100 0.152 0.000 0.776 184 P CB 0.144 31.932 31.700 0.147 0.000 0.876 185 P HA 0.209 nan 4.420 nan 0.000 0.275 185 P C -0.455 176.933 177.300 0.147 0.000 1.228 185 P CA -0.097 63.094 63.100 0.152 0.000 0.786 185 P CB 0.716 32.397 31.700 -0.031 0.000 0.927 186 K N 1.322 121.842 120.400 0.201 0.000 2.234 186 K HA 0.387 4.706 4.320 -0.002 0.000 0.277 186 K C -0.099 176.642 176.600 0.235 0.000 1.038 186 K CA -0.282 56.111 56.287 0.178 0.000 0.888 186 K CB 0.431 33.024 32.500 0.154 0.000 1.091 186 K HN 0.500 nan 8.250 nan 0.000 0.467 187 T N 1.330 116.008 114.554 0.206 0.000 2.885 187 T HA 0.514 4.862 4.350 -0.002 0.000 0.285 187 T C -0.711 174.168 174.700 0.298 0.000 1.019 187 T CA -0.896 61.334 62.100 0.217 0.000 1.010 187 T CB 1.238 70.171 68.868 0.107 0.000 1.022 187 T HN 0.752 nan 8.240 nan 0.000 0.466 188 H N -0.645 118.548 119.070 0.205 0.000 3.064 188 H HA 0.560 5.115 4.556 -0.002 0.000 0.352 188 H C -2.117 173.391 175.328 0.301 0.000 1.260 188 H CA -0.982 55.187 56.048 0.202 0.000 1.160 188 H CB 1.013 30.865 29.762 0.150 0.000 1.879 188 H HN 0.532 nan 8.280 nan 0.000 0.544 189 V N 2.877 122.986 119.914 0.324 0.000 2.347 189 V HA 0.304 4.423 4.120 -0.002 0.000 0.280 189 V C 0.718 177.089 176.094 0.462 0.000 1.021 189 V CA -0.178 62.341 62.300 0.366 0.000 0.847 189 V CB 1.209 33.286 31.823 0.424 0.000 0.990 189 V HN 0.994 nan 8.190 nan 0.000 0.444 190 T N 1.345 116.137 114.554 0.396 0.000 2.927 190 T HA 0.524 4.873 4.350 -0.002 0.000 0.281 190 T C -0.552 174.180 174.700 0.052 0.000 0.998 190 T CA -0.588 61.692 62.100 0.301 0.000 1.019 190 T CB 1.770 70.857 68.868 0.365 0.000 1.061 190 T HN 0.712 nan 8.240 nan 0.000 0.518 191 H N 0.725 119.577 119.070 -0.363 0.000 2.759 191 H HA 0.385 4.939 4.556 -0.002 0.000 0.354 191 H C -1.629 173.257 175.328 -0.737 0.000 1.074 191 H CA -0.520 55.136 56.048 -0.654 0.000 1.226 191 H CB 1.324 30.375 29.762 -1.185 0.000 1.648 191 H HN 0.908 nan 8.280 nan 0.000 0.529 192 H N 4.513 123.199 119.070 -0.640 0.000 2.840 192 H HA 0.286 4.841 4.556 -0.002 0.000 0.340 192 H C -2.585 172.430 175.328 -0.521 0.000 1.004 192 H CA -1.679 54.129 56.048 -0.400 0.000 1.288 192 H CB 1.811 31.426 29.762 -0.245 0.000 1.607 192 H HN 0.457 nan 8.280 nan 0.000 0.522 193 P HA -0.048 nan 4.420 nan 0.000 0.268 193 P C 0.763 177.964 177.300 -0.165 0.000 1.204 193 P CA -0.138 62.837 63.100 -0.208 0.000 0.768 193 P CB 1.059 32.711 31.700 -0.081 0.000 0.842 194 V N 0.178 119.968 119.914 -0.206 0.000 3.645 194 V HA 0.207 4.325 4.120 -0.002 0.000 0.275 194 V C 0.679 176.665 176.094 -0.181 0.000 1.356 194 V CA 1.178 63.370 62.300 -0.181 0.000 1.051 194 V CB -0.449 31.256 31.823 -0.197 0.000 0.828 194 V HN 0.640 nan 8.190 nan 0.000 0.441 195 S N -0.457 115.109 115.700 -0.224 0.000 4.267 195 S HA 0.338 4.807 4.470 -0.002 0.000 0.252 195 S C -0.252 174.253 174.600 -0.157 0.000 1.024 195 S CA 0.318 58.388 58.200 -0.217 0.000 1.207 195 S CB 0.707 63.650 63.200 -0.427 0.000 1.873 195 S HN 0.213 nan 8.310 nan 0.000 0.562 196 D N 0.547 120.862 120.400 -0.142 0.000 2.520 196 D HA 0.216 4.854 4.640 -0.002 0.000 0.223 196 D C 0.418 176.745 176.300 0.045 0.000 1.186 196 D CA 0.341 54.339 54.000 -0.003 0.000 0.821 196 D CB 0.335 41.183 40.800 0.080 0.000 1.072 196 D HN 0.779 nan 8.370 nan 0.000 0.518 197 H N -1.068 117.989 119.070 -0.021 0.000 3.680 197 H HA 0.411 4.965 4.556 -0.002 0.000 0.260 197 H C -0.019 175.286 175.328 -0.038 0.000 1.183 197 H CA -0.138 55.899 56.048 -0.019 0.000 1.159 197 H CB 1.400 31.154 29.762 -0.015 0.000 1.567 197 H HN -0.059 nan 8.280 nan 0.000 0.648 198 E N 0.875 120.846 120.200 -0.382 0.000 2.369 198 E HA 0.763 5.112 4.350 -0.002 0.000 0.270 198 E C -1.291 175.135 176.600 -0.290 0.000 0.909 198 E CA -1.130 55.093 56.400 -0.296 0.000 0.775 198 E CB 2.974 32.463 29.700 -0.351 0.000 1.270 198 E HN 0.376 nan 8.360 nan 0.000 0.445 199 A N 1.185 123.815 122.820 -0.317 0.000 2.486 199 A HA 0.557 4.876 4.320 -0.002 0.000 0.300 199 A C -0.791 176.507 177.584 -0.477 0.000 1.048 199 A CA -0.644 51.121 52.037 -0.453 0.000 0.696 199 A CB 1.806 20.480 19.000 -0.542 0.000 1.278 199 A HN 0.432 nan 8.150 nan 0.000 0.405 200 T N 2.611 116.881 114.554 -0.473 0.000 2.780 200 T HA 0.494 4.843 4.350 -0.002 0.000 0.294 200 T C -0.321 174.118 174.700 -0.434 0.000 0.949 200 T CA 0.230 62.095 62.100 -0.391 0.000 1.074 200 T CB -0.051 68.655 68.868 -0.271 0.000 0.910 200 T HN 0.408 nan 8.240 nan 0.000 0.501 201 L N 4.165 125.130 121.223 -0.429 0.000 2.316 201 L HA 0.508 4.847 4.340 -0.002 0.000 0.280 201 L C 0.334 177.161 176.870 -0.072 0.000 1.006 201 L CA -0.677 53.981 54.840 -0.303 0.000 0.836 201 L CB 1.300 43.098 42.059 -0.435 0.000 1.221 201 L HN 0.418 nan 8.230 nan 0.000 0.418 202 R N 2.741 123.287 120.500 0.078 0.000 2.294 202 R HA 0.383 4.721 4.340 -0.002 0.000 0.319 202 R C -0.986 175.449 176.300 0.226 0.000 0.984 202 R CA -0.397 55.754 56.100 0.085 0.000 0.861 202 R CB 1.514 31.655 30.300 -0.264 0.000 1.104 202 R HN 0.636 nan 8.270 nan 0.000 0.451 203 c N 7.070 125.834 118.600 0.274 0.000 2.223 203 c HA 0.460 5.029 4.570 -0.002 0.000 0.324 203 c C -0.762 173.323 174.090 -0.009 0.000 1.196 203 c CA -0.770 55.617 56.329 0.097 0.000 1.628 203 c CB -0.944 41.447 42.510 -0.198 0.000 2.229 203 c HN 0.875 nan 8.230 nan 0.000 0.486 204 W N 4.449 125.714 121.300 -0.058 0.000 2.316 204 W HA 0.573 5.232 4.660 -0.002 0.000 0.321 204 W C 0.201 176.736 176.519 0.028 0.000 1.203 204 W CA -0.185 57.139 57.345 -0.036 0.000 1.214 204 W CB 1.192 30.434 29.460 -0.363 0.000 1.169 204 W HN 0.874 nan 8.180 nan 0.000 0.561 205 A N 4.425 127.508 122.820 0.438 0.000 2.381 205 A HA 0.866 5.184 4.320 -0.002 0.000 0.299 205 A C -1.545 176.423 177.584 0.639 0.000 1.049 205 A CA -0.619 51.666 52.037 0.414 0.000 0.715 205 A CB 0.753 19.866 19.000 0.187 0.000 1.222 205 A HN 0.648 nan 8.150 nan 0.000 0.428 206 L N 0.980 122.512 121.223 0.516 0.000 2.393 206 L HA 0.766 5.104 4.340 -0.002 0.000 0.260 206 L C 1.021 178.011 176.870 0.200 0.000 1.002 206 L CA -0.365 54.665 54.840 0.317 0.000 0.818 206 L CB 2.141 44.348 42.059 0.248 0.000 1.369 206 L HN 1.394 nan 8.230 nan 0.000 0.412 207 G N 1.626 110.405 108.800 -0.036 0.000 2.338 207 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.296 207 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.296 207 G C -0.506 174.437 174.900 0.071 0.000 1.040 207 G CA 0.632 45.717 45.100 -0.026 0.000 1.004 207 G HN 0.538 nan 8.290 nan 0.000 0.509 208 F N -1.842 118.180 119.950 0.121 0.000 2.556 208 F HA 0.889 5.415 4.527 -0.002 0.000 0.327 208 F C -0.314 175.709 175.800 0.372 0.000 1.059 208 F CA -2.631 55.415 58.000 0.077 0.000 0.953 208 F CB 1.529 40.349 39.000 -0.301 0.000 1.227 208 F HN 0.175 nan 8.300 nan 0.000 0.478 209 Y N 2.434 123.050 120.300 0.526 0.000 2.436 209 Y HA 0.461 5.009 4.550 -0.002 0.000 0.327 209 Y C -2.892 173.330 175.900 0.536 0.000 1.138 209 Y CA -2.199 56.230 58.100 0.548 0.000 1.042 209 Y CB 2.275 40.967 38.460 0.387 0.000 1.302 209 Y HN 0.505 nan 8.280 nan 0.000 0.439 210 P HA 0.173 nan 4.420 nan 0.000 0.293 210 P C 0.030 177.279 177.300 -0.085 0.000 1.298 210 P CA 0.603 63.338 63.100 -0.608 0.000 0.757 210 P CB 0.742 32.137 31.700 -0.508 0.000 1.262 211 A N -1.046 121.495 122.820 -0.465 0.000 1.930 211 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 211 A C 1.164 178.707 177.584 -0.068 0.000 1.175 211 A CA 1.070 52.789 52.037 -0.531 0.000 0.627 211 A CB -1.258 17.161 19.000 -0.968 0.000 0.815 211 A HN 0.590 nan 8.150 nan 0.000 0.443 212 E N -0.219 119.912 120.200 -0.115 0.000 2.585 212 E HA 0.310 4.658 4.350 -0.002 0.000 0.252 212 E C -0.621 175.961 176.600 -0.030 0.000 0.981 212 E CA 0.533 56.879 56.400 -0.090 0.000 0.943 212 E CB -0.163 29.454 29.700 -0.139 0.000 0.923 212 E HN 0.403 nan 8.360 nan 0.000 0.486 213 I N 3.149 123.677 120.570 -0.070 0.000 2.908 213 I HA 0.361 4.530 4.170 -0.002 0.000 0.300 213 I C -1.378 174.667 176.117 -0.119 0.000 1.385 213 I CA -0.274 60.947 61.300 -0.132 0.000 1.004 213 I CB 2.310 40.079 38.000 -0.385 0.000 1.309 213 I HN 0.449 nan 8.210 nan 0.000 0.449 214 T N 6.944 121.427 114.554 -0.119 0.000 2.881 214 T HA 0.545 4.894 4.350 -0.002 0.000 0.291 214 T C -0.845 173.793 174.700 -0.104 0.000 0.990 214 T CA -0.437 61.607 62.100 -0.093 0.000 0.976 214 T CB 1.129 69.955 68.868 -0.069 0.000 0.970 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 4.329 125.490 121.223 -0.105 0.000 2.342 215 L HA 0.547 4.886 4.340 -0.002 0.000 0.276 215 L C 0.214 177.018 176.870 -0.110 0.000 0.997 215 L CA -0.782 53.977 54.840 -0.135 0.000 0.838 215 L CB 1.454 43.424 42.059 -0.149 0.000 1.224 215 L HN 0.771 nan 8.230 nan 0.000 0.416 216 T N -1.987 112.505 114.554 -0.103 0.000 2.841 216 T HA 0.487 4.836 4.350 -0.002 0.000 0.283 216 T C -0.869 173.818 174.700 -0.022 0.000 1.000 216 T CA -0.622 61.464 62.100 -0.024 0.000 0.977 216 T CB 1.308 70.172 68.868 -0.005 0.000 0.979 216 T HN 0.315 nan 8.240 nan 0.000 0.446 217 W N 1.519 122.890 121.300 0.118 0.000 2.376 217 W HA 0.511 5.170 4.660 -0.002 0.000 0.322 217 W C 0.562 177.176 176.519 0.158 0.000 1.160 217 W CA -0.591 56.854 57.345 0.167 0.000 1.218 217 W CB 1.296 30.850 29.460 0.157 0.000 1.205 217 W HN 0.578 nan 8.180 nan 0.000 0.559 218 Q N 2.271 122.396 119.800 0.542 0.000 2.394 218 Q HA 0.454 4.793 4.340 -0.002 0.000 0.273 218 Q C -0.811 175.319 176.000 0.216 0.000 1.089 218 Q CA -1.253 54.734 55.803 0.306 0.000 0.812 218 Q CB 2.789 31.682 28.738 0.258 0.000 1.353 218 Q HN 0.373 nan 8.270 nan 0.000 0.438 219 R N 2.424 122.937 120.500 0.021 0.000 2.371 219 R HA 0.126 4.464 4.340 -0.002 0.000 0.312 219 R C -1.016 175.201 176.300 -0.138 0.000 0.980 219 R CA -0.043 55.912 56.100 -0.243 0.000 0.867 219 R CB 0.468 30.551 30.300 -0.362 0.000 1.163 219 R HN 0.740 nan 8.270 nan 0.000 0.492 220 D N 3.666 124.000 120.400 -0.110 0.000 2.708 220 D HA -0.227 4.412 4.640 -0.002 0.000 0.236 220 D C 0.704 176.999 176.300 -0.008 0.000 1.146 220 D CA 1.497 55.471 54.000 -0.044 0.000 0.662 220 D CB -0.834 39.931 40.800 -0.059 0.000 1.059 220 D HN 1.063 nan 8.370 nan 0.000 0.428 221 G N 0.111 108.924 108.800 0.020 0.000 2.308 221 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.221 221 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.221 221 G C 0.134 175.031 174.900 -0.005 0.000 1.032 221 G CA 0.325 45.436 45.100 0.017 0.000 0.623 221 G HN 0.517 nan 8.290 nan 0.000 0.506 222 E N 1.337 121.534 120.200 -0.005 0.000 2.331 222 E HA 0.427 4.776 4.350 -0.002 0.000 0.272 222 E C -0.822 175.788 176.600 0.017 0.000 1.036 222 E CA -0.591 55.806 56.400 -0.004 0.000 0.864 222 E CB 0.410 30.107 29.700 -0.006 0.000 1.035 222 E HN 0.237 nan 8.360 nan 0.000 0.408 223 D N 2.963 123.373 120.400 0.016 0.000 2.383 223 D HA 0.000 4.639 4.640 -0.002 0.000 0.252 223 D C -0.243 176.105 176.300 0.080 0.000 1.166 223 D CA 0.306 54.336 54.000 0.050 0.000 0.879 223 D CB 0.779 41.592 40.800 0.022 0.000 1.164 223 D HN 0.216 nan 8.370 nan 0.000 0.462 224 Q N 1.591 121.478 119.800 0.145 0.000 3.170 224 Q HA 0.033 4.372 4.340 -0.002 0.000 0.346 224 Q C 0.077 176.162 176.000 0.142 0.000 1.333 224 Q CA -0.017 55.875 55.803 0.149 0.000 0.958 224 Q CB -0.239 28.626 28.738 0.212 0.000 1.600 224 Q HN 0.490 nan 8.270 nan 0.000 0.482 225 T N -2.346 112.266 114.554 0.096 0.000 3.953 225 T HA 0.065 4.414 4.350 -0.002 0.000 0.236 225 T C 0.641 175.376 174.700 0.059 0.000 0.861 225 T CA 0.032 62.178 62.100 0.076 0.000 0.909 225 T CB 0.273 69.169 68.868 0.047 0.000 1.240 225 T HN 0.220 nan 8.240 nan 0.000 0.683 226 Q N 0.360 120.200 119.800 0.067 0.000 1.845 226 Q HA 0.098 4.437 4.340 -0.002 0.000 0.152 226 Q C 0.555 176.579 176.000 0.040 0.000 0.453 226 Q CA -0.216 55.614 55.803 0.046 0.000 0.693 226 Q CB -0.065 28.699 28.738 0.044 0.000 0.936 226 Q HN 0.308 nan 8.270 nan 0.000 0.323 227 D N 1.882 122.302 120.400 0.032 0.000 2.407 227 D HA -0.015 4.624 4.640 -0.002 0.000 0.234 227 D C -0.385 175.914 176.300 -0.002 0.000 1.029 227 D CA 0.473 54.474 54.000 0.001 0.000 0.937 227 D CB -0.042 40.742 40.800 -0.027 0.000 0.882 227 D HN 0.188 nan 8.370 nan 0.000 0.531 228 T N 1.113 115.695 114.554 0.047 0.000 2.727 228 T HA 0.066 4.415 4.350 -0.002 0.000 0.295 228 T C 0.338 175.088 174.700 0.083 0.000 0.915 228 T CA -0.297 61.862 62.100 0.098 0.000 1.066 228 T CB 1.280 70.266 68.868 0.197 0.000 0.891 228 T HN 0.029 nan 8.240 nan 0.000 0.516 229 E N 3.382 123.643 120.200 0.102 0.000 2.152 229 E HA 0.323 4.671 4.350 -0.002 0.000 0.285 229 E C -1.035 175.604 176.600 0.064 0.000 1.043 229 E CA -0.653 55.804 56.400 0.095 0.000 0.839 229 E CB 0.426 30.225 29.700 0.165 0.000 1.069 229 E HN 0.379 nan 8.360 nan 0.000 0.399 230 L N 6.642 127.804 121.223 -0.101 0.000 2.372 230 L HA 0.292 4.631 4.340 -0.002 0.000 0.273 230 L C -0.724 175.897 176.870 -0.416 0.000 0.989 230 L CA -0.797 53.899 54.840 -0.239 0.000 0.841 230 L CB 1.377 43.378 42.059 -0.097 0.000 1.225 230 L HN 0.346 nan 8.230 nan 0.000 0.414 231 V N 1.349 120.781 119.914 -0.804 0.000 3.319 231 V HA 0.410 4.528 4.120 -0.002 0.000 0.303 231 V C 0.453 176.317 176.094 -0.382 0.000 1.094 231 V CA -0.706 61.188 62.300 -0.677 0.000 1.106 231 V CB 0.749 31.967 31.823 -1.009 0.000 1.099 231 V HN 0.921 nan 8.190 nan 0.000 0.476 232 E N 0.632 120.684 120.200 -0.246 0.000 2.373 232 E HA 0.176 4.524 4.350 -0.002 0.000 0.267 232 E C -0.250 176.297 176.600 -0.089 0.000 1.032 232 E CA -0.433 55.886 56.400 -0.134 0.000 0.889 232 E CB 0.740 30.388 29.700 -0.085 0.000 0.984 232 E HN 0.879 nan 8.360 nan 0.000 0.425 233 T N 5.242 119.779 114.554 -0.028 0.000 2.871 233 T HA 0.051 4.399 4.350 -0.002 0.000 0.296 233 T C 0.080 174.844 174.700 0.107 0.000 0.998 233 T CA 0.237 62.379 62.100 0.070 0.000 1.162 233 T CB -0.038 68.871 68.868 0.068 0.000 0.947 233 T HN 0.415 nan 8.240 nan 0.000 0.536 234 R N 3.232 123.832 120.500 0.168 0.000 2.686 234 R HA 0.548 4.887 4.340 -0.002 0.000 0.286 234 R C -3.277 173.151 176.300 0.213 0.000 0.969 234 R CA -2.514 53.685 56.100 0.165 0.000 0.898 234 R CB 1.489 31.844 30.300 0.093 0.000 1.183 234 R HN 0.258 nan 8.270 nan 0.000 0.456 235 P HA 0.071 nan 4.420 nan 0.000 0.276 235 P C 0.048 177.254 177.300 -0.157 0.000 1.230 235 P CA -0.091 62.926 63.100 -0.138 0.000 0.776 235 P CB 1.625 33.271 31.700 -0.090 0.000 0.888 236 A N 3.275 125.933 122.820 -0.270 0.000 1.929 236 A HA 0.236 4.555 4.320 -0.002 0.000 0.216 236 A C 1.689 179.195 177.584 -0.130 0.000 1.176 236 A CA 1.864 53.807 52.037 -0.156 0.000 0.628 236 A CB -1.206 17.691 19.000 -0.172 0.000 0.816 236 A HN 0.679 nan 8.150 nan 0.000 0.444 237 G N -0.718 107.975 108.800 -0.178 0.000 2.380 237 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.197 237 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.197 237 G C 0.149 174.970 174.900 -0.132 0.000 1.001 237 G CA 0.473 45.497 45.100 -0.127 0.000 0.668 237 G HN 0.769 nan 8.290 nan 0.000 0.483 238 D N 0.377 120.685 120.400 -0.153 0.000 2.894 238 D HA 0.290 4.928 4.640 -0.002 0.000 0.273 238 D C 0.935 177.142 176.300 -0.155 0.000 1.328 238 D CA -0.351 53.573 54.000 -0.128 0.000 0.845 238 D CB 0.090 40.833 40.800 -0.095 0.000 1.072 238 D HN 0.334 nan 8.370 nan 0.000 0.484 239 R N 0.789 121.168 120.500 -0.202 0.000 3.416 239 R HA -0.172 4.167 4.340 -0.002 0.000 0.263 239 R C -1.162 174.998 176.300 -0.233 0.000 1.053 239 R CA 1.350 57.322 56.100 -0.213 0.000 0.705 239 R CB -2.505 27.707 30.300 -0.148 0.000 1.124 239 R HN 0.572 nan 8.270 nan 0.000 0.444 240 T N -2.821 111.487 114.554 -0.410 0.000 2.883 240 T HA 0.806 5.154 4.350 -0.002 0.000 0.296 240 T C -0.301 173.945 174.700 -0.755 0.000 1.117 240 T CA -0.839 61.054 62.100 -0.344 0.000 1.006 240 T CB 1.880 70.638 68.868 -0.183 0.000 1.191 240 T HN 0.114 nan 8.240 nan 0.000 0.508 241 F N -0.049 119.637 119.950 -0.439 0.000 2.593 241 F HA 0.657 5.183 4.527 -0.002 0.000 0.320 241 F C 0.240 175.431 175.800 -1.016 0.000 1.060 241 F CA -0.920 56.713 58.000 -0.611 0.000 0.940 241 F CB 2.497 41.230 39.000 -0.445 0.000 1.268 241 F HN 0.516 nan 8.300 nan 0.000 0.475 242 Q N 1.618 121.291 119.800 -0.211 0.000 2.397 242 Q HA 0.627 4.966 4.340 -0.002 0.000 0.275 242 Q C -1.312 174.863 176.000 0.292 0.000 1.090 242 Q CA -1.257 54.584 55.803 0.064 0.000 0.809 242 Q CB 3.775 32.620 28.738 0.178 0.000 1.362 242 Q HN 0.525 nan 8.270 nan 0.000 0.431 243 K N 1.694 122.338 120.400 0.408 0.000 2.587 243 K HA 0.435 4.753 4.320 -0.002 0.000 0.276 243 K C -1.992 174.682 176.600 0.124 0.000 0.956 243 K CA -0.547 55.849 56.287 0.181 0.000 0.857 243 K CB 2.002 34.632 32.500 0.216 0.000 1.431 243 K HN 0.766 nan 8.250 nan 0.000 0.420 244 W N 0.607 121.798 121.300 -0.182 0.000 3.083 244 W HA 0.804 5.463 4.660 -0.002 0.000 0.333 244 W C -1.971 174.418 176.519 -0.216 0.000 1.217 244 W CA -1.068 56.052 57.345 -0.374 0.000 1.170 244 W CB 1.416 30.270 29.460 -1.009 0.000 1.437 244 W HN 0.661 nan 8.180 nan 0.000 0.557 245 A N 1.595 124.601 122.820 0.311 0.000 2.375 245 A HA 0.784 5.103 4.320 -0.002 0.000 0.295 245 A C -1.134 176.888 177.584 0.731 0.000 1.066 245 A CA -0.482 51.793 52.037 0.397 0.000 0.722 245 A CB 0.982 20.097 19.000 0.191 0.000 1.206 245 A HN 1.163 nan 8.150 nan 0.000 0.435 246 A N 1.378 124.579 122.820 0.636 0.000 2.337 246 A HA 0.862 5.181 4.320 -0.002 0.000 0.331 246 A C -0.716 176.863 177.584 -0.008 0.000 1.137 246 A CA -0.666 51.544 52.037 0.289 0.000 0.807 246 A CB 1.537 20.578 19.000 0.067 0.000 1.250 246 A HN 1.976 nan 8.150 nan 0.000 0.468 247 V N 2.171 121.841 119.914 -0.407 0.000 2.841 247 V HA 0.579 4.698 4.120 -0.002 0.000 0.310 247 V C -1.058 174.745 176.094 -0.485 0.000 1.090 247 V CA -0.488 61.495 62.300 -0.528 0.000 0.930 247 V CB 2.177 33.438 31.823 -0.936 0.000 1.014 247 V HN 0.765 nan 8.190 nan 0.000 0.425 248 V N 6.968 126.673 119.914 -0.350 0.000 2.383 248 V HA 0.569 4.688 4.120 -0.002 0.000 0.275 248 V C 0.029 175.904 176.094 -0.365 0.000 1.036 248 V CA -0.028 62.077 62.300 -0.325 0.000 0.889 248 V CB 1.387 33.086 31.823 -0.207 0.000 0.985 248 V HN 0.900 nan 8.190 nan 0.000 0.459 249 V N 4.007 123.657 119.914 -0.441 0.000 2.864 249 V HA 0.779 4.897 4.120 -0.002 0.000 0.314 249 V C -2.872 173.087 176.094 -0.226 0.000 1.073 249 V CA -2.972 59.055 62.300 -0.456 0.000 0.956 249 V CB 2.243 33.497 31.823 -0.949 0.000 1.023 249 V HN 0.647 nan 8.190 nan 0.000 0.435 250 P HA 0.302 nan 4.420 nan 0.000 0.276 250 P C -0.075 177.230 177.300 0.008 0.000 1.243 250 P CA 0.248 63.349 63.100 0.002 0.000 0.768 250 P CB 0.673 32.414 31.700 0.069 0.000 0.856 251 S N 2.476 118.177 115.700 0.001 0.000 2.558 251 S HA 0.271 4.740 4.470 -0.002 0.000 0.291 251 S C 1.703 176.350 174.600 0.078 0.000 1.306 251 S CA 1.247 59.464 58.200 0.029 0.000 1.056 251 S CB -0.454 62.761 63.200 0.026 0.000 0.836 251 S HN 0.910 nan 8.310 nan 0.000 0.504 252 G N 2.459 111.327 108.800 0.112 0.000 2.299 252 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.237 252 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.237 252 G C 0.354 175.343 174.900 0.148 0.000 1.027 252 G CA 0.324 45.500 45.100 0.127 0.000 0.619 252 G HN 0.681 nan 8.290 nan 0.000 0.513 253 E N 0.514 120.808 120.200 0.157 0.000 2.419 253 E HA 0.275 4.624 4.350 -0.002 0.000 0.190 253 E C 1.582 178.373 176.600 0.318 0.000 1.040 253 E CA 0.070 56.598 56.400 0.214 0.000 0.900 253 E CB 0.127 29.965 29.700 0.228 0.000 1.054 253 E HN 0.595 nan 8.360 nan 0.000 0.462 254 E N 0.795 121.159 120.200 0.274 0.000 2.209 254 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 254 E C 1.442 178.297 176.600 0.425 0.000 0.993 254 E CA 0.895 57.491 56.400 0.326 0.000 0.819 254 E CB 0.105 30.056 29.700 0.418 0.000 0.745 254 E HN 0.168 nan 8.360 nan 0.000 0.477 255 Q N -0.098 119.902 119.800 0.332 0.000 2.444 255 Q HA 0.055 4.394 4.340 -0.002 0.000 0.206 255 Q C 1.097 177.222 176.000 0.209 0.000 0.948 255 Q CA 0.366 56.321 55.803 0.253 0.000 0.946 255 Q CB 0.326 29.161 28.738 0.161 0.000 1.027 255 Q HN 0.303 nan 8.270 nan 0.000 0.513 256 R N -0.589 120.050 120.500 0.231 0.000 2.300 256 R HA 0.103 4.441 4.340 -0.002 0.000 0.199 256 R C -0.285 175.970 176.300 -0.075 0.000 0.920 256 R CA 0.167 56.285 56.100 0.030 0.000 1.046 256 R CB 0.543 30.778 30.300 -0.107 0.000 0.984 256 R HN 0.094 nan 8.270 nan 0.000 0.493 257 Y N 0.571 120.976 120.300 0.175 0.000 2.328 257 Y HA 0.229 4.777 4.550 -0.002 0.000 0.336 257 Y C 0.315 176.471 175.900 0.426 0.000 0.960 257 Y CA -1.030 57.221 58.100 0.252 0.000 1.134 257 Y CB 1.805 40.319 38.460 0.090 0.000 1.166 257 Y HN -0.126 nan 8.280 nan 0.000 0.464 258 T N -0.670 114.220 114.554 0.560 0.000 2.856 258 T HA 0.477 4.826 4.350 -0.002 0.000 0.283 258 T C -0.720 174.115 174.700 0.225 0.000 1.008 258 T CA -0.824 61.492 62.100 0.360 0.000 0.997 258 T CB 1.318 70.272 68.868 0.144 0.000 0.992 258 T HN 0.744 nan 8.240 nan 0.000 0.454 259 c N 3.871 122.301 118.600 -0.283 0.000 2.295 259 c HA 0.649 5.217 4.570 -0.002 0.000 0.331 259 c C -0.595 173.206 174.090 -0.482 0.000 1.280 259 c CA -0.369 55.519 56.329 -0.736 0.000 1.746 259 c CB -1.337 40.432 42.510 -1.235 0.000 2.328 259 c HN 1.032 nan 8.230 nan 0.000 0.521 260 H N 3.163 122.069 119.070 -0.274 0.000 2.476 260 H HA 0.576 5.131 4.556 -0.002 0.000 0.328 260 H C -0.313 174.919 175.328 -0.161 0.000 1.073 260 H CA -0.237 55.719 56.048 -0.153 0.000 1.229 260 H CB 1.433 31.142 29.762 -0.089 0.000 1.432 260 H HN 0.519 nan 8.280 nan 0.000 0.477 261 V N 4.127 124.014 119.914 -0.046 0.000 2.417 261 V HA 0.334 4.453 4.120 -0.002 0.000 0.291 261 V C -0.307 175.768 176.094 -0.031 0.000 1.024 261 V CA -0.787 61.471 62.300 -0.071 0.000 0.861 261 V CB 1.496 33.264 31.823 -0.090 0.000 0.985 261 V HN 0.762 nan 8.190 nan 0.000 0.436 262 Q N 3.146 122.920 119.800 -0.043 0.000 2.321 262 Q HA 0.673 5.012 4.340 -0.002 0.000 0.270 262 Q C -1.344 174.656 176.000 0.001 0.000 1.032 262 Q CA -0.670 55.121 55.803 -0.019 0.000 0.784 262 Q CB 2.826 31.546 28.738 -0.030 0.000 1.264 262 Q HN 0.915 nan 8.270 nan 0.000 0.448 263 H N 0.058 119.067 119.070 -0.101 0.000 3.094 263 H HA 0.109 4.664 4.556 -0.002 0.000 0.346 263 H C -0.042 175.257 175.328 -0.049 0.000 1.238 263 H CA -0.303 55.681 56.048 -0.106 0.000 1.209 263 H CB 1.476 31.146 29.762 -0.154 0.000 1.911 263 H HN 0.632 nan 8.280 nan 0.000 0.540 264 E N 2.253 122.109 120.200 -0.572 0.000 2.097 264 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 264 E C 1.698 178.270 176.600 -0.047 0.000 1.000 264 E CA 1.362 57.585 56.400 -0.295 0.000 0.804 264 E CB -0.162 29.327 29.700 -0.351 0.000 0.740 264 E HN 0.798 nan 8.360 nan 0.000 0.454 265 G N 0.799 109.710 108.800 0.185 0.000 2.509 265 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.218 265 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.218 265 G C 0.701 175.722 174.900 0.200 0.000 1.124 265 G CA 0.137 45.422 45.100 0.307 0.000 0.776 265 G HN 0.027 nan 8.290 nan 0.000 0.547 266 L N 0.628 121.954 121.223 0.172 0.000 2.276 266 L HA 0.275 4.614 4.340 -0.002 0.000 0.286 266 L C -1.254 175.652 176.870 0.059 0.000 1.061 266 L CA -1.794 53.106 54.840 0.099 0.000 0.807 266 L CB 1.785 43.893 42.059 0.082 0.000 1.177 266 L HN -0.098 nan 8.230 nan 0.000 0.429 267 P HA -0.100 nan 4.420 nan 0.000 0.218 267 P C -0.274 177.040 177.300 0.024 0.000 1.149 267 P CA 1.090 64.210 63.100 0.034 0.000 0.817 267 P CB 0.211 31.931 31.700 0.033 0.000 0.785 268 K N -1.221 119.195 120.400 0.027 0.000 2.525 268 K HA 0.445 4.764 4.320 -0.002 0.000 0.254 268 K C -3.011 173.604 176.600 0.025 0.000 0.934 268 K CA -2.592 53.709 56.287 0.022 0.000 0.802 268 K CB 0.782 33.295 32.500 0.021 0.000 1.295 268 K HN -0.335 nan 8.250 nan 0.000 0.433 269 P HA -0.037 nan 4.420 nan 0.000 0.263 269 P C -0.808 176.508 177.300 0.027 0.000 1.168 269 P CA 0.299 63.417 63.100 0.030 0.000 0.759 269 P CB 0.317 32.043 31.700 0.043 0.000 0.782 270 L N 2.627 123.853 121.223 0.005 0.000 2.343 270 L HA 0.416 4.754 4.340 -0.002 0.000 0.275 270 L C 0.601 177.409 176.870 -0.103 0.000 1.056 270 L CA -0.274 54.548 54.840 -0.029 0.000 0.804 270 L CB 1.228 43.271 42.059 -0.028 0.000 1.203 270 L HN 0.282 nan 8.230 nan 0.000 0.440 271 T N 3.352 117.816 114.554 -0.149 0.000 2.807 271 T HA 0.647 4.996 4.350 -0.002 0.000 0.279 271 T C -0.627 173.955 174.700 -0.197 0.000 0.993 271 T CA -0.437 61.462 62.100 -0.336 0.000 0.970 271 T CB 1.636 70.325 68.868 -0.299 0.000 0.950 271 T HN 0.122 nan 8.240 nan 0.000 0.441 272 L N 3.220 124.313 121.223 -0.217 0.000 2.386 272 L HA 0.606 4.944 4.340 -0.002 0.000 0.271 272 L C 0.055 176.944 176.870 0.033 0.000 0.993 272 L CA -0.477 54.323 54.840 -0.068 0.000 0.819 272 L CB 1.891 43.917 42.059 -0.056 0.000 1.294 272 L HN 0.485 nan 8.230 nan 0.000 0.414 273 R N 1.036 121.605 120.500 0.114 0.000 2.832 273 R HA 0.358 4.696 4.340 -0.002 0.000 0.271 273 R C -1.492 174.982 176.300 0.291 0.000 0.996 273 R CA -0.848 55.387 56.100 0.225 0.000 0.977 273 R CB 1.612 32.005 30.300 0.156 0.000 1.168 273 R HN 0.559 nan 8.270 nan 0.000 0.482 274 W N 2.436 123.851 121.300 0.191 0.000 2.368 274 W HA 0.108 4.766 4.660 -0.003 0.000 0.316 274 W C -0.631 175.940 176.519 0.087 0.000 1.375 274 W CA -0.168 57.270 57.345 0.155 0.000 1.261 274 W CB 0.487 30.049 29.460 0.169 0.000 1.298 274 W HN 0.386 nan 8.180 nan 0.000 0.539 275 E N 7.976 127.915 120.200 -0.434 0.000 2.105 275 E HA 0.275 4.624 4.350 -0.002 0.000 0.285 275 E C -1.801 174.151 176.600 -1.080 0.000 1.055 275 E CA -1.455 54.601 56.400 -0.573 0.000 0.843 275 E CB 0.561 30.117 29.700 -0.239 0.000 1.067 275 E HN 0.226 nan 8.360 nan 0.000 0.398 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.430 63.100 -1.117 0.000 0.800 276 P CB 0.000 31.058 31.700 -1.070 0.000 0.726