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 1xh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.679 174.900 -0.368 0.000 0.946 1 G CA 0.000 44.982 45.100 -0.197 0.000 0.502 2 S N 0.984 116.453 115.700 -0.386 0.000 2.610 2 S HA 0.782 5.251 4.470 -0.002 0.000 0.273 2 S C -0.550 173.724 174.600 -0.544 0.000 1.274 2 S CA -0.351 57.660 58.200 -0.315 0.000 1.023 2 S CB 1.149 64.260 63.200 -0.148 0.000 0.962 2 S HN 0.375 nan 8.310 nan 0.000 0.523 3 H N 0.279 119.366 119.070 0.028 0.000 2.961 3 H HA 0.599 5.154 4.556 -0.002 0.000 0.371 3 H C -0.729 174.638 175.328 0.064 0.000 1.190 3 H CA -0.647 55.429 56.048 0.047 0.000 1.138 3 H CB 1.928 31.714 29.762 0.040 0.000 1.816 3 H HN 0.708 nan 8.280 nan 0.000 0.551 4 S N 1.286 117.122 115.700 0.226 0.000 2.595 4 S HA 0.656 5.124 4.470 -0.002 0.000 0.281 4 S C -0.592 174.132 174.600 0.208 0.000 1.117 4 S CA -0.961 57.346 58.200 0.179 0.000 0.873 4 S CB 2.821 66.097 63.200 0.126 0.000 1.108 4 S HN 0.580 nan 8.310 nan 0.000 0.477 5 M N 2.005 121.727 119.600 0.202 0.000 2.456 5 M HA 0.663 5.142 4.480 -0.002 0.000 0.324 5 M C -1.411 174.974 176.300 0.142 0.000 1.124 5 M CA -0.389 55.054 55.300 0.239 0.000 0.959 5 M CB 1.474 34.261 32.600 0.312 0.000 1.692 5 M HN 0.744 nan 8.290 nan 0.000 0.444 6 R N 3.240 123.775 120.500 0.057 0.000 2.651 6 R HA 0.428 4.767 4.340 -0.002 0.000 0.278 6 R C -2.113 173.915 176.300 -0.453 0.000 1.010 6 R CA -0.569 55.385 56.100 -0.242 0.000 0.896 6 R CB 1.887 31.963 30.300 -0.374 0.000 1.211 6 R HN 0.728 nan 8.270 nan 0.000 0.456 7 Y N 1.391 121.305 120.300 -0.644 0.000 2.387 7 Y HA 0.502 5.051 4.550 -0.002 0.000 0.336 7 Y C -0.170 175.231 175.900 -0.832 0.000 1.067 7 Y CA -0.492 57.255 58.100 -0.589 0.000 1.114 7 Y CB 1.492 39.532 38.460 -0.701 0.000 1.208 7 Y HN 0.361 nan 8.280 nan 0.000 0.458 8 F N 3.040 122.986 119.950 -0.006 0.000 2.499 8 F HA 0.419 4.945 4.527 -0.001 0.000 0.333 8 F C -1.147 174.735 175.800 0.138 0.000 1.138 8 F CA -1.145 56.855 58.000 0.000 0.000 0.945 8 F CB 0.796 39.801 39.000 0.008 0.000 1.181 8 F HN 0.291 nan 8.300 nan 0.000 0.435 9 Y N 1.064 121.401 120.300 0.063 0.000 2.360 9 Y HA 0.607 5.155 4.550 -0.002 0.000 0.337 9 Y C 0.211 176.008 175.900 -0.171 0.000 1.039 9 Y CA -1.961 56.022 58.100 -0.195 0.000 1.109 9 Y CB 2.014 40.365 38.460 -0.182 0.000 1.201 9 Y HN 0.372 nan 8.280 nan 0.000 0.458 10 T N 2.480 116.925 114.554 -0.181 0.000 2.840 10 T HA 0.751 5.100 4.350 -0.002 0.000 0.287 10 T C -0.727 173.887 174.700 -0.142 0.000 0.991 10 T CA -0.703 61.343 62.100 -0.089 0.000 0.964 10 T CB 1.157 69.988 68.868 -0.061 0.000 0.954 10 T HN 0.686 nan 8.240 nan 0.000 0.438 11 A N 4.178 127.024 122.820 0.044 0.000 2.319 11 A HA 0.838 5.157 4.320 -0.002 0.000 0.310 11 A C -0.515 177.161 177.584 0.153 0.000 1.152 11 A CA -0.756 51.376 52.037 0.159 0.000 0.783 11 A CB 0.981 20.192 19.000 0.353 0.000 1.184 11 A HN 0.863 nan 8.150 nan 0.000 0.474 12 M N 3.737 123.407 119.600 0.117 0.000 2.197 12 M HA 0.430 4.909 4.480 -0.002 0.000 0.301 12 M C -0.039 176.314 176.300 0.088 0.000 0.987 12 M CA -0.348 55.004 55.300 0.085 0.000 0.921 12 M CB 1.681 34.302 32.600 0.034 0.000 1.569 12 M HN 0.840 nan 8.290 nan 0.000 0.431 13 S N 4.889 120.650 115.700 0.101 0.000 2.632 13 S HA 0.666 5.135 4.470 -0.002 0.000 0.267 13 S C -0.271 174.355 174.600 0.042 0.000 1.276 13 S CA -0.636 57.617 58.200 0.089 0.000 0.998 13 S CB 0.906 64.182 63.200 0.127 0.000 0.953 13 S HN 0.906 nan 8.310 nan 0.000 0.547 14 R N -1.075 119.447 120.500 0.037 0.000 2.857 14 R HA 0.319 4.658 4.340 -0.002 0.000 0.216 14 R C -3.473 172.837 176.300 0.017 0.000 1.555 14 R CA -1.327 54.780 56.100 0.013 0.000 1.408 14 R CB -0.512 29.792 30.300 0.008 0.000 1.553 14 R HN 0.347 nan 8.270 nan 0.000 0.708 15 P HA 0.031 nan 4.420 nan 0.000 0.262 15 P C 0.976 178.283 177.300 0.013 0.000 1.182 15 P CA 1.849 64.963 63.100 0.024 0.000 0.761 15 P CB 0.891 32.609 31.700 0.030 0.000 0.795 16 G N 3.209 112.017 108.800 0.014 0.000 2.195 16 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.246 16 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.246 16 G C 0.621 175.524 174.900 0.006 0.000 0.984 16 G CA -0.283 44.822 45.100 0.008 0.000 0.633 16 G HN 0.572 nan 8.290 nan 0.000 0.525 17 R N 0.122 120.627 120.500 0.008 0.000 2.698 17 R HA 0.497 4.836 4.340 -0.002 0.000 0.422 17 R C 1.019 177.325 176.300 0.010 0.000 1.073 17 R CA 0.393 56.496 56.100 0.005 0.000 1.054 17 R CB 0.668 30.968 30.300 0.000 0.000 1.373 17 R HN 1.491 nan 8.270 nan 0.000 0.593 18 G N 1.083 109.891 108.800 0.013 0.000 2.627 18 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.214 18 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.214 18 G C -0.699 174.217 174.900 0.027 0.000 1.331 18 G CA -0.857 44.254 45.100 0.018 0.000 0.891 18 G HN 0.136 nan 8.290 nan 0.000 0.539 19 E N 0.859 121.078 120.200 0.032 0.000 2.374 19 E HA 0.434 4.783 4.350 -0.002 0.000 0.260 19 E C -2.017 174.618 176.600 0.059 0.000 1.101 19 E CA -1.332 55.095 56.400 0.045 0.000 0.907 19 E CB 0.325 30.053 29.700 0.046 0.000 1.014 19 E HN 0.253 nan 8.360 nan 0.000 0.427 20 P HA 0.040 nan 4.420 nan 0.000 0.268 20 P C -0.191 177.178 177.300 0.115 0.000 1.205 20 P CA 0.244 63.403 63.100 0.098 0.000 0.771 20 P CB 0.456 32.233 31.700 0.128 0.000 0.858 21 R N 3.175 123.734 120.500 0.099 0.000 2.390 21 R HA 0.365 4.704 4.340 -0.002 0.000 0.291 21 R C -1.092 175.306 176.300 0.162 0.000 1.070 21 R CA -0.349 55.811 56.100 0.099 0.000 1.014 21 R CB 0.065 30.387 30.300 0.037 0.000 1.007 21 R HN 0.377 nan 8.270 nan 0.000 0.466 22 F N 5.976 125.944 119.950 0.030 0.000 2.467 22 F HA 0.500 5.026 4.527 -0.002 0.000 0.336 22 F C -1.116 174.690 175.800 0.009 0.000 1.123 22 F CA -0.751 57.255 58.000 0.009 0.000 0.964 22 F CB 0.938 39.953 39.000 0.025 0.000 1.136 22 F HN 0.352 nan 8.300 nan 0.000 0.447 23 I N 5.539 125.729 120.570 -0.633 0.000 2.509 23 I HA 0.694 4.863 4.170 -0.002 0.000 0.293 23 I C -0.716 174.936 176.117 -0.775 0.000 1.020 23 I CA -0.865 60.141 61.300 -0.489 0.000 1.088 23 I CB 1.947 39.794 38.000 -0.256 0.000 1.267 23 I HN 0.746 nan 8.210 nan 0.000 0.430 24 A N 5.988 128.486 122.820 -0.537 0.000 2.371 24 A HA 0.881 5.200 4.320 -0.002 0.000 0.311 24 A C -0.834 176.661 177.584 -0.149 0.000 1.068 24 A CA -0.578 51.227 52.037 -0.386 0.000 0.744 24 A CB 1.678 20.224 19.000 -0.756 0.000 1.239 24 A HN 0.593 nan 8.150 nan 0.000 0.435 25 V N -0.429 119.526 119.914 0.069 0.000 2.876 25 V HA 1.000 5.119 4.120 -0.002 0.000 0.312 25 V C 0.074 176.234 176.094 0.111 0.000 1.085 25 V CA -0.120 62.212 62.300 0.054 0.000 0.945 25 V CB 1.532 33.404 31.823 0.082 0.000 1.017 25 V HN 1.495 nan 8.190 nan 0.000 0.428 26 G N 1.724 110.371 108.800 -0.254 0.000 2.495 26 G HA2 0.716 4.675 3.960 -0.002 0.000 0.318 26 G HA3 0.716 4.675 3.960 -0.002 0.000 0.318 26 G C -2.044 172.576 174.900 -0.467 0.000 1.257 26 G CA -0.650 44.057 45.100 -0.654 0.000 0.962 26 G HN 0.680 nan 8.290 nan 0.000 0.483 27 Y N 0.098 120.395 120.300 -0.006 0.000 2.499 27 Y HA 0.533 5.082 4.550 -0.002 0.000 0.347 27 Y C -0.128 176.071 175.900 0.499 0.000 0.987 27 Y CA -0.808 57.503 58.100 0.352 0.000 1.044 27 Y CB 2.897 41.548 38.460 0.319 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 4.221 124.520 119.914 0.642 0.000 2.357 28 V HA 0.285 4.404 4.120 -0.002 0.000 0.284 28 V C -0.224 176.126 176.094 0.428 0.000 1.018 28 V CA -0.781 61.769 62.300 0.416 0.000 0.841 28 V CB 0.820 32.775 31.823 0.220 0.000 0.991 28 V HN 0.974 nan 8.190 nan 0.000 0.437 29 D N 3.431 124.045 120.400 0.355 0.000 3.574 29 D HA -0.243 4.396 4.640 -0.002 0.000 0.153 29 D C 0.469 176.988 176.300 0.365 0.000 0.965 29 D CA 1.796 55.980 54.000 0.308 0.000 1.047 29 D CB -0.283 40.716 40.800 0.332 0.000 0.492 29 D HN 0.701 nan 8.370 nan 0.000 0.492 30 D N 0.724 121.357 120.400 0.389 0.000 2.427 30 D HA 0.152 4.791 4.640 -0.002 0.000 0.224 30 D C -0.306 176.432 176.300 0.731 0.000 1.157 30 D CA 0.399 54.682 54.000 0.471 0.000 0.828 30 D CB 0.178 41.110 40.800 0.221 0.000 0.974 30 D HN 0.046 nan 8.370 nan 0.000 0.498 31 T N 0.960 115.922 114.554 0.679 0.000 2.809 31 T HA 0.164 4.513 4.350 -0.002 0.000 0.296 31 T C 0.004 174.843 174.700 0.231 0.000 1.015 31 T CA -0.538 61.848 62.100 0.477 0.000 0.954 31 T CB 2.318 71.481 68.868 0.492 0.000 0.950 31 T HN -0.030 nan 8.240 nan 0.000 0.450 32 Q N 2.544 122.203 119.800 -0.236 0.000 2.327 32 Q HA 0.315 4.654 4.340 -0.002 0.000 0.254 32 Q C -0.143 175.730 176.000 -0.212 0.000 0.952 32 Q CA -0.140 55.249 55.803 -0.689 0.000 0.884 32 Q CB 0.382 28.605 28.738 -0.858 0.000 1.224 32 Q HN 0.827 nan 8.270 nan 0.000 0.422 33 F N 1.540 121.297 119.950 -0.322 0.000 2.834 33 F HA 0.453 4.979 4.527 -0.002 0.000 0.332 33 F C -0.691 175.001 175.800 -0.180 0.000 1.056 33 F CA -0.406 57.380 58.000 -0.356 0.000 1.178 33 F CB 0.681 39.348 39.000 -0.554 0.000 1.037 33 F HN 0.186 nan 8.300 nan 0.000 0.580 34 V N 1.644 121.229 119.914 -0.549 0.000 3.147 34 V HA 0.615 4.734 4.120 -0.002 0.000 0.306 34 V C -0.998 175.000 176.094 -0.160 0.000 1.209 34 V CA -1.070 61.111 62.300 -0.197 0.000 1.023 34 V CB 2.684 34.470 31.823 -0.062 0.000 1.059 34 V HN 0.408 nan 8.190 nan 0.000 0.435 35 R N 1.596 122.087 120.500 -0.014 0.000 2.774 35 R HA 0.828 5.166 4.340 -0.002 0.000 0.272 35 R C -2.168 174.170 176.300 0.064 0.000 1.000 35 R CA -0.646 55.434 56.100 -0.034 0.000 0.906 35 R CB 2.364 32.620 30.300 -0.074 0.000 1.227 35 R HN 0.570 nan 8.270 nan 0.000 0.468 36 F N 1.359 121.184 119.950 -0.208 0.000 2.588 36 F HA 0.428 4.955 4.527 -0.001 0.000 0.314 36 F C -1.879 173.828 175.800 -0.155 0.000 1.134 36 F CA -0.617 57.288 58.000 -0.159 0.000 0.961 36 F CB 2.441 41.279 39.000 -0.270 0.000 1.239 36 F HN 0.723 nan 8.300 nan 0.000 0.448 37 D N 2.697 122.671 120.400 -0.711 0.000 2.686 37 D HA 0.199 4.838 4.640 -0.002 0.000 0.249 37 D C 0.386 176.346 176.300 -0.566 0.000 1.260 37 D CA -0.028 53.709 54.000 -0.438 0.000 0.910 37 D CB 2.045 42.685 40.800 -0.266 0.000 1.323 37 D HN 0.506 nan 8.370 nan 0.000 0.561 38 S N 2.296 117.853 115.700 -0.238 0.000 2.507 38 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 38 S C 0.943 175.490 174.600 -0.089 0.000 0.988 38 S CA 0.611 58.755 58.200 -0.093 0.000 0.944 38 S CB 0.108 63.421 63.200 0.189 0.000 0.762 38 S HN 0.366 nan 8.310 nan 0.000 0.526 39 D N 2.023 122.363 120.400 -0.101 0.000 2.355 39 D HA 0.386 5.025 4.640 -0.002 0.000 0.218 39 D C 0.866 177.108 176.300 -0.098 0.000 1.004 39 D CA 0.429 54.384 54.000 -0.074 0.000 0.880 39 D CB -0.003 40.763 40.800 -0.056 0.000 0.911 39 D HN 0.602 nan 8.370 nan 0.000 0.528 40 A N 0.397 123.125 122.820 -0.153 0.000 2.425 40 A HA 0.440 4.759 4.320 -0.002 0.000 0.242 40 A C 1.697 179.221 177.584 -0.099 0.000 1.077 40 A CA 0.372 52.326 52.037 -0.139 0.000 0.781 40 A CB 0.503 19.389 19.000 -0.191 0.000 1.020 40 A HN 0.141 nan 8.150 nan 0.000 0.494 41 A N 1.026 123.800 122.820 -0.076 0.000 1.917 41 A HA 0.044 4.363 4.320 -0.002 0.000 0.219 41 A C 1.491 179.047 177.584 -0.048 0.000 1.182 41 A CA 2.206 54.211 52.037 -0.053 0.000 0.633 41 A CB -0.334 18.639 19.000 -0.045 0.000 0.819 41 A HN 1.113 nan 8.150 nan 0.000 0.448 42 S N 0.408 116.072 115.700 -0.059 0.000 2.395 42 S HA 0.500 4.969 4.470 -0.002 0.000 0.207 42 S C -2.994 171.568 174.600 -0.063 0.000 1.454 42 S CA -1.435 56.740 58.200 -0.042 0.000 1.211 42 S CB 0.485 63.669 63.200 -0.026 0.000 1.093 42 S HN 0.109 nan 8.310 nan 0.000 0.472 43 P HA 0.267 nan 4.420 nan 0.000 0.266 43 P C -0.615 176.671 177.300 -0.024 0.000 1.215 43 P CA 0.056 63.025 63.100 -0.217 0.000 0.763 43 P CB 0.245 31.781 31.700 -0.274 0.000 0.806 44 R N 0.212 120.695 120.500 -0.028 0.000 2.663 44 R HA 0.564 4.903 4.340 -0.002 0.000 0.267 44 R C -1.200 175.303 176.300 0.339 0.000 1.038 44 R CA -0.890 55.358 56.100 0.246 0.000 0.886 44 R CB 0.167 30.547 30.300 0.133 0.000 1.249 44 R HN 0.096 nan 8.270 nan 0.000 0.463 45 T N 1.874 116.755 114.554 0.544 0.000 2.888 45 T HA 0.129 4.478 4.350 -0.002 0.000 0.301 45 T C -0.454 174.462 174.700 0.360 0.000 1.001 45 T CA 0.020 62.463 62.100 0.571 0.000 1.147 45 T CB 0.460 69.739 68.868 0.685 0.000 0.931 45 T HN 0.436 nan 8.240 nan 0.000 0.541 46 E N 3.708 124.038 120.200 0.217 0.000 2.238 46 E HA 0.344 4.693 4.350 -0.002 0.000 0.267 46 E C -2.482 174.136 176.600 0.030 0.000 0.887 46 E CA -2.527 53.855 56.400 -0.031 0.000 0.769 46 E CB 1.811 31.469 29.700 -0.069 0.000 1.187 46 E HN 0.353 nan 8.360 nan 0.000 0.416 47 P HA 0.113 nan 4.420 nan 0.000 0.271 47 P C -0.251 177.012 177.300 -0.062 0.000 1.216 47 P CA -0.235 62.876 63.100 0.020 0.000 0.776 47 P CB 0.956 32.597 31.700 -0.097 0.000 0.881 48 R N 0.731 121.182 120.500 -0.083 0.000 2.549 48 R HA 0.482 4.821 4.340 -0.002 0.000 0.361 48 R C 0.058 176.241 176.300 -0.195 0.000 0.969 48 R CA -0.247 55.770 56.100 -0.139 0.000 1.158 48 R CB 0.751 30.959 30.300 -0.154 0.000 1.456 48 R HN 0.546 nan 8.270 nan 0.000 0.540 49 A N 1.075 123.713 122.820 -0.303 0.000 2.449 49 A HA 0.618 4.937 4.320 -0.002 0.000 0.302 49 A C -2.250 175.042 177.584 -0.486 0.000 1.048 49 A CA -1.276 50.471 52.037 -0.482 0.000 0.708 49 A CB 1.962 20.392 19.000 -0.950 0.000 1.274 49 A HN -0.197 nan 8.150 nan 0.000 0.410 50 P HA -0.136 nan 4.420 nan 0.000 0.218 50 P C 1.321 178.569 177.300 -0.087 0.000 1.148 50 P CA 1.480 64.497 63.100 -0.139 0.000 0.822 50 P CB -0.062 31.623 31.700 -0.024 0.000 0.784 51 W N -1.398 119.926 121.300 0.039 0.000 2.699 51 W HA 0.100 4.759 4.660 -0.002 0.000 0.249 51 W C 1.057 177.607 176.519 0.052 0.000 1.280 51 W CA -0.096 57.269 57.345 0.033 0.000 1.345 51 W CB -1.171 28.292 29.460 0.004 0.000 1.128 51 W HN -0.075 nan 8.180 nan 0.000 0.642 52 I N 1.553 122.028 120.570 -0.159 0.000 3.603 52 I HA -0.018 4.151 4.170 -0.002 0.000 0.297 52 I C 2.146 178.410 176.117 0.246 0.000 1.269 52 I CA 0.788 62.099 61.300 0.019 0.000 1.361 52 I CB -0.251 37.677 38.000 -0.120 0.000 1.063 52 I HN -0.142 nan 8.210 nan 0.000 0.448 53 E N 0.357 120.663 120.200 0.178 0.000 2.153 53 E HA -0.287 4.062 4.350 -0.002 0.000 0.194 53 E C 1.834 178.592 176.600 0.263 0.000 0.988 53 E CA 1.320 57.852 56.400 0.219 0.000 0.811 53 E CB -0.176 29.566 29.700 0.070 0.000 0.746 53 E HN 0.689 nan 8.360 nan 0.000 0.466 54 Q N 1.043 120.966 119.800 0.205 0.000 2.437 54 Q HA -0.059 4.280 4.340 -0.002 0.000 0.210 54 Q C 0.088 176.205 176.000 0.195 0.000 0.972 54 Q CA 0.571 56.481 55.803 0.178 0.000 0.903 54 Q CB -0.010 28.813 28.738 0.141 0.000 0.967 54 Q HN 0.068 nan 8.270 nan 0.000 0.486 55 E N 1.744 122.068 120.200 0.207 0.000 2.392 55 E HA 0.181 4.530 4.350 -0.002 0.000 0.264 55 E C 0.240 177.024 176.600 0.305 0.000 1.024 55 E CA 0.501 56.944 56.400 0.071 0.000 0.903 55 E CB 0.744 30.108 29.700 -0.561 0.000 0.963 55 E HN 0.361 nan 8.360 nan 0.000 0.432 56 G N 2.249 111.191 108.800 0.236 0.000 2.580 56 G HA2 0.205 4.164 3.960 -0.002 0.000 0.278 56 G HA3 0.205 4.164 3.960 -0.002 0.000 0.278 56 G C -1.655 173.489 174.900 0.406 0.000 1.212 56 G CA -1.017 44.259 45.100 0.293 0.000 0.939 56 G HN 0.278 nan 8.290 nan 0.000 0.513 57 P HA -0.075 nan 4.420 nan 0.000 0.218 57 P C 1.411 178.887 177.300 0.295 0.000 1.148 57 P CA 1.138 64.455 63.100 0.361 0.000 0.822 57 P CB 0.278 32.109 31.700 0.219 0.000 0.784 58 E N -1.520 118.811 120.200 0.219 0.000 2.110 58 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 58 E C 1.927 178.604 176.600 0.129 0.000 0.988 58 E CA 0.795 57.289 56.400 0.156 0.000 0.804 58 E CB -0.504 29.283 29.700 0.145 0.000 0.745 58 E HN 0.187 nan 8.360 nan 0.000 0.458 59 Y N -0.451 119.844 120.300 -0.009 0.000 2.114 59 Y HA -0.250 4.299 4.550 -0.002 0.000 0.284 59 Y C 1.623 177.360 175.900 -0.272 0.000 1.143 59 Y CA 2.172 60.146 58.100 -0.209 0.000 1.135 59 Y CB -0.537 37.709 38.460 -0.358 0.000 0.980 59 Y HN 0.126 nan 8.280 nan 0.000 0.499 60 W N 0.850 122.269 121.300 0.198 0.000 2.358 60 W HA -0.178 4.482 4.660 -0.000 0.000 0.303 60 W C 2.159 178.682 176.519 0.007 0.000 1.208 60 W CA 1.158 58.562 57.345 0.097 0.000 1.274 60 W CB -0.498 29.066 29.460 0.174 0.000 1.138 60 W HN 0.074 nan 8.180 nan 0.000 0.515 61 D N -0.133 120.389 120.400 0.204 0.000 2.117 61 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 61 D C 2.054 178.338 176.300 -0.026 0.000 0.987 61 D CA 1.306 55.365 54.000 0.098 0.000 0.829 61 D CB -0.458 40.398 40.800 0.093 0.000 0.961 61 D HN -0.017 nan 8.370 nan 0.000 0.460 62 R N 1.194 121.629 120.500 -0.109 0.000 2.075 62 R HA 0.009 4.348 4.340 -0.002 0.000 0.232 62 R C 1.723 177.820 176.300 -0.337 0.000 1.126 62 R CA 1.187 57.165 56.100 -0.203 0.000 0.963 62 R CB -0.624 29.543 30.300 -0.223 0.000 0.858 62 R HN 0.138 nan 8.270 nan 0.000 0.435 63 N N -0.753 117.687 118.700 -0.434 0.000 2.069 63 N HA -0.135 4.604 4.740 -0.002 0.000 0.191 63 N C 1.363 176.608 175.510 -0.441 0.000 1.031 63 N CA 2.106 54.816 53.050 -0.567 0.000 0.852 63 N CB -0.159 38.075 38.487 -0.423 0.000 1.018 63 N HN 0.301 nan 8.380 nan 0.000 0.423 64 T N 1.249 115.741 114.554 -0.104 0.000 2.746 64 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 64 T C 1.928 176.557 174.700 -0.118 0.000 1.039 64 T CA 1.037 63.157 62.100 0.032 0.000 1.142 64 T CB -0.171 68.815 68.868 0.196 0.000 0.866 64 T HN 0.360 nan 8.240 nan 0.000 0.444 65 Q N 0.392 120.106 119.800 -0.143 0.000 2.061 65 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 65 Q C 2.249 178.097 176.000 -0.254 0.000 0.984 65 Q CA 1.541 57.251 55.803 -0.156 0.000 0.846 65 Q CB -0.323 28.337 28.738 -0.131 0.000 0.902 65 Q HN 0.529 nan 8.270 nan 0.000 0.421 66 I N -0.138 120.195 120.570 -0.395 0.000 2.179 66 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 66 I C 1.736 177.560 176.117 -0.488 0.000 1.088 66 I CA 1.020 62.031 61.300 -0.481 0.000 1.357 66 I CB -0.215 37.378 38.000 -0.677 0.000 1.051 66 I HN 0.220 nan 8.210 nan 0.000 0.409 67 F N 1.032 120.670 119.950 -0.519 0.000 2.325 67 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 67 F C 2.373 177.642 175.800 -0.885 0.000 1.090 67 F CA 0.926 58.416 58.000 -0.850 0.000 1.392 67 F CB -0.762 37.431 39.000 -1.346 0.000 1.053 67 F HN -0.086 nan 8.300 nan 0.000 0.521 68 K N -0.350 119.805 120.400 -0.408 0.000 2.057 68 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 68 K C 2.018 178.517 176.600 -0.168 0.000 1.050 68 K CA 1.725 57.921 56.287 -0.150 0.000 0.935 68 K CB -0.464 32.032 32.500 -0.006 0.000 0.715 68 K HN 0.138 nan 8.250 nan 0.000 0.439 69 T N 1.225 115.660 114.554 -0.197 0.000 2.684 69 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 69 T C 1.449 176.021 174.700 -0.213 0.000 1.036 69 T CA 1.688 63.685 62.100 -0.172 0.000 1.148 69 T CB -0.410 68.361 68.868 -0.162 0.000 0.863 69 T HN 0.349 nan 8.240 nan 0.000 0.436 70 N N 0.361 118.868 118.700 -0.322 0.000 2.166 70 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 70 N C 1.926 177.086 175.510 -0.584 0.000 1.019 70 N CA 1.365 54.184 53.050 -0.385 0.000 0.856 70 N CB -0.233 37.864 38.487 -0.650 0.000 0.993 70 N HN 0.285 nan 8.380 nan 0.000 0.426 71 T N 1.127 115.252 114.554 -0.715 0.000 2.665 71 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 71 T C 1.791 176.429 174.700 -0.103 0.000 1.035 71 T CA 1.137 63.008 62.100 -0.383 0.000 1.151 71 T CB -0.181 68.652 68.868 -0.058 0.000 0.862 71 T HN 0.242 nan 8.240 nan 0.000 0.438 72 Q N 0.633 120.378 119.800 -0.092 0.000 2.079 72 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 72 Q C 2.873 178.853 176.000 -0.033 0.000 0.974 72 Q CA 1.906 57.687 55.803 -0.037 0.000 0.840 72 Q CB -1.214 27.499 28.738 -0.042 0.000 0.898 72 Q HN 0.785 nan 8.270 nan 0.000 0.430 73 T N -2.351 112.166 114.554 -0.060 0.000 2.821 73 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 73 T C 1.811 176.447 174.700 -0.106 0.000 1.046 73 T CA 0.900 62.946 62.100 -0.090 0.000 1.139 73 T CB -0.531 68.257 68.868 -0.133 0.000 0.871 73 T HN 0.162 nan 8.240 nan 0.000 0.454 74 Y N 1.850 122.128 120.300 -0.036 0.000 2.352 74 Y HA 0.124 4.673 4.550 -0.002 0.000 0.292 74 Y C 2.923 178.861 175.900 0.063 0.000 1.136 74 Y CA 0.865 59.004 58.100 0.064 0.000 1.227 74 Y CB -0.237 38.330 38.460 0.177 0.000 0.991 74 Y HN 0.148 nan 8.280 nan 0.000 0.545 75 R N -0.052 120.535 120.500 0.145 0.000 2.081 75 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 75 R C 1.978 178.298 176.300 0.034 0.000 1.131 75 R CA 1.463 57.619 56.100 0.093 0.000 0.960 75 R CB -0.219 30.123 30.300 0.070 0.000 0.856 75 R HN 0.297 nan 8.270 nan 0.000 0.436 76 E N 0.501 120.697 120.200 -0.006 0.000 2.077 76 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 76 E C 2.088 178.640 176.600 -0.080 0.000 0.989 76 E CA 1.159 57.533 56.400 -0.043 0.000 0.800 76 E CB -0.182 29.488 29.700 -0.051 0.000 0.746 76 E HN 0.185 nan 8.360 nan 0.000 0.452 77 S N 1.198 116.845 115.700 -0.089 0.000 2.382 77 S HA -0.094 4.375 4.470 -0.002 0.000 0.228 77 S C 2.157 176.673 174.600 -0.141 0.000 1.027 77 S CA 0.710 58.829 58.200 -0.134 0.000 0.991 77 S CB -0.240 62.867 63.200 -0.155 0.000 0.823 77 S HN 0.173 nan 8.310 nan 0.000 0.469 78 L N 0.914 122.122 121.223 -0.026 0.000 2.046 78 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 78 L C 2.720 179.551 176.870 -0.065 0.000 1.077 78 L CA 1.288 56.137 54.840 0.015 0.000 0.747 78 L CB -0.372 41.761 42.059 0.123 0.000 0.896 78 L HN 0.230 nan 8.230 nan 0.000 0.432 79 R N -0.333 120.123 120.500 -0.074 0.000 2.081 79 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 79 R C 2.115 178.279 176.300 -0.225 0.000 1.131 79 R CA 1.492 57.531 56.100 -0.103 0.000 0.960 79 R CB -0.429 29.828 30.300 -0.072 0.000 0.856 79 R HN 0.418 nan 8.270 nan 0.000 0.436 80 N N 0.779 119.288 118.700 -0.319 0.000 2.084 80 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 80 N C 1.714 176.602 175.510 -1.035 0.000 1.030 80 N CA 1.165 53.846 53.050 -0.614 0.000 0.849 80 N CB -0.317 37.828 38.487 -0.570 0.000 1.012 80 N HN 0.055 nan 8.380 nan 0.000 0.423 81 L N 1.305 122.052 121.223 -0.793 0.000 2.131 81 L HA -0.025 4.314 4.340 -0.002 0.000 0.210 81 L C 2.461 179.105 176.870 -0.377 0.000 1.092 81 L CA 1.126 55.528 54.840 -0.731 0.000 0.759 81 L CB -0.515 41.011 42.059 -0.889 0.000 0.903 81 L HN 0.170 nan 8.230 nan 0.000 0.435 82 R N -0.296 120.046 120.500 -0.263 0.000 2.083 82 R HA -0.166 4.173 4.340 -0.002 0.000 0.237 82 R C 2.169 178.425 176.300 -0.074 0.000 1.137 82 R CA 1.618 57.648 56.100 -0.116 0.000 0.951 82 R CB -0.684 29.571 30.300 -0.076 0.000 0.851 82 R HN 0.451 nan 8.270 nan 0.000 0.434 83 G N -0.176 108.529 108.800 -0.159 0.000 2.418 83 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 83 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 83 G C 1.021 175.915 174.900 -0.010 0.000 1.158 83 G CA 0.601 45.646 45.100 -0.093 0.000 0.771 83 G HN 0.328 nan 8.290 nan 0.000 0.545 84 Y N -0.408 119.794 120.300 -0.164 0.000 2.333 84 Y HA -0.010 4.539 4.550 -0.002 0.000 0.290 84 Y C 1.775 177.453 175.900 -0.370 0.000 1.144 84 Y CA -0.079 57.839 58.100 -0.303 0.000 1.228 84 Y CB -0.644 37.537 38.460 -0.466 0.000 0.985 84 Y HN 0.320 nan 8.280 nan 0.000 0.542 85 Y N -0.023 120.332 120.300 0.092 0.000 2.524 85 Y HA 0.183 4.732 4.550 -0.002 0.000 0.266 85 Y C 0.367 176.297 175.900 0.049 0.000 1.180 85 Y CA -0.818 57.327 58.100 0.074 0.000 1.244 85 Y CB -0.506 38.011 38.460 0.094 0.000 1.125 85 Y HN 0.092 nan 8.280 nan 0.000 0.524 86 N N 1.052 119.831 118.700 0.133 0.000 2.727 86 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 86 N C -0.478 175.088 175.510 0.094 0.000 1.048 86 N CA 0.764 53.867 53.050 0.088 0.000 0.714 86 N CB -1.216 37.316 38.487 0.076 0.000 0.959 86 N HN 0.550 nan 8.380 nan 0.000 0.544 87 Q N -0.012 119.844 119.800 0.094 0.000 2.260 87 Q HA 0.378 4.717 4.340 -0.002 0.000 0.238 87 Q C 0.443 176.491 176.000 0.080 0.000 0.948 87 Q CA -0.354 55.504 55.803 0.090 0.000 0.895 87 Q CB 1.147 29.915 28.738 0.049 0.000 1.218 87 Q HN 0.256 nan 8.270 nan 0.000 0.470 88 S N 0.494 116.256 115.700 0.102 0.000 2.568 88 S HA -0.041 4.428 4.470 -0.002 0.000 0.282 88 S C 0.547 175.207 174.600 0.100 0.000 1.338 88 S CA -0.078 58.174 58.200 0.088 0.000 1.045 88 S CB 0.515 63.765 63.200 0.084 0.000 0.873 88 S HN 0.615 nan 8.310 nan 0.000 0.516 89 E N 2.485 122.727 120.200 0.070 0.000 2.516 89 E HA 0.001 4.350 4.350 -0.002 0.000 0.199 89 E C 1.680 178.324 176.600 0.073 0.000 1.069 89 E CA 0.650 57.092 56.400 0.069 0.000 0.876 89 E CB -0.087 29.639 29.700 0.044 0.000 0.843 89 E HN 0.703 nan 8.360 nan 0.000 0.530 90 A N 0.958 123.819 122.820 0.069 0.000 2.081 90 A HA 0.167 4.486 4.320 -0.002 0.000 0.214 90 A C 1.393 178.997 177.584 0.033 0.000 1.158 90 A CA 0.574 52.637 52.037 0.044 0.000 0.724 90 A CB 0.057 19.076 19.000 0.031 0.000 0.826 90 A HN 0.224 nan 8.150 nan 0.000 0.463 91 G N -0.468 108.368 108.800 0.059 0.000 2.448 91 G HA2 0.418 4.377 3.960 -0.002 0.000 0.285 91 G HA3 0.418 4.377 3.960 -0.002 0.000 0.285 91 G C -0.110 174.709 174.900 -0.134 0.000 1.176 91 G CA 0.247 45.315 45.100 -0.053 0.000 0.852 91 G HN 0.218 nan 8.290 nan 0.000 0.530 92 S N 0.347 115.881 115.700 -0.277 0.000 2.537 92 S HA 0.494 4.963 4.470 -0.002 0.000 0.275 92 S C -0.414 173.860 174.600 -0.543 0.000 1.272 92 S CA -0.675 57.379 58.200 -0.244 0.000 1.050 92 S CB 0.146 63.254 63.200 -0.153 0.000 0.961 92 S HN 0.585 nan 8.310 nan 0.000 0.496 93 H N 2.892 121.943 119.070 -0.031 0.000 2.928 93 H HA 0.536 5.091 4.556 -0.002 0.000 0.371 93 H C -0.845 174.456 175.328 -0.045 0.000 1.186 93 H CA -0.652 55.331 56.048 -0.109 0.000 1.134 93 H CB 1.543 31.266 29.762 -0.065 0.000 1.824 93 H HN 0.514 nan 8.280 nan 0.000 0.554 94 I N 2.609 123.186 120.570 0.010 0.000 2.499 94 I HA 0.276 4.445 4.170 -0.002 0.000 0.288 94 I C -0.327 175.890 176.117 0.166 0.000 1.048 94 I CA -0.490 60.853 61.300 0.071 0.000 1.062 94 I CB 2.199 40.203 38.000 0.008 0.000 1.238 94 I HN 0.227 nan 8.210 nan 0.000 0.426 95 I N 5.839 126.569 120.570 0.268 0.000 2.359 95 I HA 0.334 4.503 4.170 -0.002 0.000 0.294 95 I C -0.334 175.942 176.117 0.265 0.000 0.987 95 I CA -0.367 61.124 61.300 0.319 0.000 1.225 95 I CB 1.495 39.727 38.000 0.388 0.000 1.366 95 I HN 0.519 nan 8.210 nan 0.000 0.466 96 Q N 5.694 125.648 119.800 0.256 0.000 2.365 96 Q HA 0.636 4.974 4.340 -0.002 0.000 0.269 96 Q C -0.854 175.324 176.000 0.295 0.000 1.061 96 Q CA -0.885 55.059 55.803 0.235 0.000 0.816 96 Q CB 3.161 32.009 28.738 0.183 0.000 1.325 96 Q HN 0.463 nan 8.270 nan 0.000 0.446 97 R N 2.385 123.056 120.500 0.284 0.000 2.673 97 R HA 0.634 4.973 4.340 -0.002 0.000 0.281 97 R C -1.554 174.816 176.300 0.116 0.000 0.991 97 R CA -0.480 55.787 56.100 0.278 0.000 0.896 97 R CB 1.345 31.874 30.300 0.381 0.000 1.201 97 R HN 0.733 nan 8.270 nan 0.000 0.457 98 M N 3.128 122.783 119.600 0.092 0.000 2.327 98 M HA 0.505 4.984 4.480 -0.002 0.000 0.298 98 M C -1.630 174.672 176.300 0.003 0.000 1.065 98 M CA -0.985 54.223 55.300 -0.153 0.000 0.916 98 M CB 2.018 34.504 32.600 -0.191 0.000 1.630 98 M HN 0.625 nan 8.290 nan 0.000 0.442 99 Y N -0.015 120.189 120.300 -0.160 0.000 2.597 99 Y HA 1.005 5.554 4.550 -0.001 0.000 0.340 99 Y C -0.436 175.524 175.900 0.099 0.000 1.097 99 Y CA -0.349 57.768 58.100 0.027 0.000 1.037 99 Y CB 1.523 40.022 38.460 0.065 0.000 1.305 99 Y HN 1.171 nan 8.280 nan 0.000 0.463 100 G N -0.489 108.546 108.800 0.392 0.000 2.351 100 G HA2 0.419 4.378 3.960 -0.002 0.000 0.279 100 G HA3 0.419 4.378 3.960 -0.002 0.000 0.279 100 G C -1.679 173.419 174.900 0.330 0.000 1.297 100 G CA -0.457 44.853 45.100 0.349 0.000 0.886 100 G HN 1.547 nan 8.290 nan 0.000 0.493 101 c N -0.746 118.007 118.600 0.254 0.000 2.712 101 c HA 0.889 5.457 4.570 -0.002 0.000 0.308 101 c C -1.293 172.913 174.090 0.192 0.000 1.201 101 c CA -1.271 55.181 56.329 0.205 0.000 1.554 101 c CB 1.623 44.204 42.510 0.117 0.000 2.117 101 c HN 0.678 nan 8.230 nan 0.000 0.480 102 D N 1.837 122.343 120.400 0.176 0.000 2.375 102 D HA 0.709 5.348 4.640 -0.002 0.000 0.247 102 D C -0.683 175.672 176.300 0.091 0.000 1.061 102 D CA -0.114 53.971 54.000 0.142 0.000 0.834 102 D CB 1.861 42.761 40.800 0.166 0.000 1.247 102 D HN 0.335 nan 8.370 nan 0.000 0.489 103 L N 1.278 122.552 121.223 0.085 0.000 2.334 103 L HA 0.608 4.947 4.340 -0.002 0.000 0.276 103 L C 1.146 178.037 176.870 0.035 0.000 1.014 103 L CA -0.713 54.163 54.840 0.060 0.000 0.815 103 L CB 1.636 43.744 42.059 0.081 0.000 1.268 103 L HN 0.416 nan 8.230 nan 0.000 0.428 104 G N 1.721 110.530 108.800 0.016 0.000 2.563 104 G HA2 0.432 4.391 3.960 -0.002 0.000 0.283 104 G HA3 0.432 4.391 3.960 -0.002 0.000 0.283 104 G C -1.971 172.924 174.900 -0.009 0.000 1.309 104 G CA -0.880 44.216 45.100 -0.007 0.000 1.022 104 G HN 0.563 nan 8.290 nan 0.000 0.501 105 P HA -0.044 nan 4.420 nan 0.000 0.223 105 P C 0.836 178.139 177.300 0.005 0.000 1.144 105 P CA 1.356 64.445 63.100 -0.018 0.000 0.783 105 P CB 0.116 31.800 31.700 -0.028 0.000 0.771 106 D N -2.167 118.234 120.400 0.002 0.000 2.355 106 D HA 0.082 4.720 4.640 -0.002 0.000 0.218 106 D C 1.528 177.832 176.300 0.007 0.000 1.004 106 D CA 0.812 54.814 54.000 0.003 0.000 0.880 106 D CB -1.015 39.783 40.800 -0.004 0.000 0.911 106 D HN 0.191 nan 8.370 nan 0.000 0.528 107 G N -0.018 108.793 108.800 0.020 0.000 2.176 107 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.253 107 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.253 107 G C 0.284 175.189 174.900 0.008 0.000 0.979 107 G CA -0.092 45.020 45.100 0.021 0.000 0.641 107 G HN 0.407 nan 8.290 nan 0.000 0.530 108 R N -0.504 119.999 120.500 0.004 0.000 2.500 108 R HA 0.542 4.881 4.340 -0.002 0.000 0.275 108 R C 0.319 176.621 176.300 0.004 0.000 1.051 108 R CA -0.886 55.213 56.100 -0.002 0.000 1.088 108 R CB 1.068 31.364 30.300 -0.007 0.000 1.063 108 R HN 0.242 nan 8.270 nan 0.000 0.511 109 L N 2.760 123.982 121.223 -0.001 0.000 2.513 109 L HA -0.018 4.321 4.340 -0.002 0.000 0.272 109 L C 0.676 177.546 176.870 0.001 0.000 1.187 109 L CA 0.740 55.582 54.840 0.003 0.000 0.895 109 L CB 0.303 42.358 42.059 -0.007 0.000 1.147 109 L HN 0.646 nan 8.230 nan 0.000 0.483 110 L N 4.703 125.933 121.223 0.012 0.000 2.130 110 L HA 0.220 4.559 4.340 -0.002 0.000 0.200 110 L C 0.747 177.611 176.870 -0.011 0.000 1.075 110 L CA 0.529 55.373 54.840 0.006 0.000 0.768 110 L CB -0.107 41.965 42.059 0.021 0.000 0.933 110 L HN 0.819 nan 8.230 nan 0.000 0.451 111 R N -1.324 119.170 120.500 -0.010 0.000 2.709 111 R HA 0.525 4.864 4.340 -0.002 0.000 0.270 111 R C -1.034 175.213 176.300 -0.089 0.000 1.038 111 R CA -0.555 55.498 56.100 -0.079 0.000 0.872 111 R CB 0.734 30.950 30.300 -0.142 0.000 1.259 111 R HN -0.081 nan 8.270 nan 0.000 0.473 112 G N 0.405 109.106 108.800 -0.164 0.000 2.471 112 G HA2 0.645 4.604 3.960 -0.002 0.000 0.332 112 G HA3 0.645 4.604 3.960 -0.002 0.000 0.332 112 G C -1.197 173.515 174.900 -0.312 0.000 1.176 112 G CA -0.565 44.480 45.100 -0.091 0.000 0.949 112 G HN 0.555 nan 8.290 nan 0.000 0.488 113 H N -0.367 118.767 119.070 0.106 0.000 2.894 113 H HA 0.447 5.002 4.556 -0.001 0.000 0.367 113 H C -1.698 173.736 175.328 0.177 0.000 1.144 113 H CA -0.523 55.594 56.048 0.116 0.000 1.180 113 H CB 2.936 32.759 29.762 0.101 0.000 1.758 113 H HN 0.610 nan 8.280 nan 0.000 0.541 114 D N 2.079 122.651 120.400 0.287 0.000 2.591 114 D HA 0.193 4.832 4.640 -0.002 0.000 0.222 114 D C -1.267 175.242 176.300 0.350 0.000 1.360 114 D CA -0.262 53.929 54.000 0.318 0.000 0.967 114 D CB 1.291 42.245 40.800 0.257 0.000 1.456 114 D HN 0.406 nan 8.370 nan 0.000 0.588 115 Q N 1.567 121.569 119.800 0.337 0.000 2.372 115 Q HA 0.734 5.073 4.340 -0.002 0.000 0.273 115 Q C -1.161 175.047 176.000 0.346 0.000 1.078 115 Q CA -1.026 54.977 55.803 0.333 0.000 0.806 115 Q CB 2.452 31.346 28.738 0.259 0.000 1.332 115 Q HN 0.350 nan 8.270 nan 0.000 0.435 116 S N 0.494 116.426 115.700 0.387 0.000 2.568 116 S HA 0.910 5.379 4.470 -0.002 0.000 0.293 116 S C -1.262 173.561 174.600 0.372 0.000 1.089 116 S CA -0.757 57.679 58.200 0.394 0.000 0.945 116 S CB 1.861 65.349 63.200 0.480 0.000 1.077 116 S HN 0.676 nan 8.310 nan 0.000 0.485 117 A N 1.333 124.352 122.820 0.331 0.000 2.454 117 A HA 0.803 5.122 4.320 -0.002 0.000 0.302 117 A C -2.080 175.688 177.584 0.307 0.000 1.079 117 A CA -0.547 51.676 52.037 0.310 0.000 0.731 117 A CB 1.225 20.358 19.000 0.222 0.000 1.299 117 A HN 0.757 nan 8.150 nan 0.000 0.413 118 Y N 1.002 121.377 120.300 0.124 0.000 2.361 118 Y HA 0.430 4.979 4.550 -0.002 0.000 0.337 118 Y C -0.265 175.659 175.900 0.040 0.000 0.965 118 Y CA -0.914 57.203 58.100 0.029 0.000 1.091 118 Y CB 1.219 39.640 38.460 -0.065 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.435 124.636 120.400 -0.332 0.000 2.737 119 D HA -0.198 4.441 4.640 -0.002 0.000 0.233 119 D C 1.183 177.429 176.300 -0.090 0.000 1.155 119 D CA 2.021 55.858 54.000 -0.272 0.000 0.667 119 D CB -1.148 39.404 40.800 -0.413 0.000 1.060 119 D HN 1.271 nan 8.370 nan 0.000 0.427 120 G N -0.872 107.924 108.800 -0.007 0.000 2.159 120 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.256 120 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.256 120 G C 0.227 175.163 174.900 0.060 0.000 0.977 120 G CA 0.599 45.717 45.100 0.029 0.000 0.652 120 G HN 0.479 nan 8.290 nan 0.000 0.531 121 K N 0.816 121.270 120.400 0.090 0.000 2.221 121 K HA 0.430 4.749 4.320 -0.002 0.000 0.258 121 K C -0.744 175.971 176.600 0.192 0.000 0.944 121 K CA -1.048 55.310 56.287 0.119 0.000 0.823 121 K CB 1.171 33.734 32.500 0.105 0.000 1.113 121 K HN 0.076 nan 8.250 nan 0.000 0.431 122 D N 1.642 122.146 120.400 0.174 0.000 2.583 122 D HA -0.137 4.502 4.640 -0.002 0.000 0.232 122 D C -0.001 176.460 176.300 0.268 0.000 1.128 122 D CA 0.870 54.994 54.000 0.208 0.000 0.859 122 D CB 0.289 41.181 40.800 0.153 0.000 1.169 122 D HN 0.479 nan 8.370 nan 0.000 0.481 123 Y N 2.508 122.908 120.300 0.167 0.000 2.697 123 Y HA 0.414 4.962 4.550 -0.002 0.000 0.268 123 Y C 0.030 175.992 175.900 0.104 0.000 1.092 123 Y CA -0.049 58.144 58.100 0.155 0.000 1.304 123 Y CB 0.696 39.267 38.460 0.186 0.000 1.446 123 Y HN 0.430 nan 8.280 nan 0.000 0.491 124 I N 0.838 121.518 120.570 0.183 0.000 2.775 124 I HA 0.656 4.825 4.170 -0.002 0.000 0.295 124 I C -1.867 174.457 176.117 0.345 0.000 1.287 124 I CA -0.991 60.380 61.300 0.119 0.000 1.029 124 I CB 2.035 39.980 38.000 -0.092 0.000 1.282 124 I HN 0.151 nan 8.210 nan 0.000 0.426 125 A N 6.363 129.422 122.820 0.398 0.000 2.422 125 A HA 0.655 4.974 4.320 -0.002 0.000 0.302 125 A C -1.556 176.319 177.584 0.485 0.000 1.041 125 A CA -0.544 51.746 52.037 0.422 0.000 0.708 125 A CB 1.633 20.793 19.000 0.267 0.000 1.257 125 A HN 0.644 nan 8.150 nan 0.000 0.414 126 L N 2.364 123.792 121.223 0.342 0.000 2.462 126 L HA 0.207 4.546 4.340 -0.002 0.000 0.272 126 L C 0.172 176.981 176.870 -0.102 0.000 1.166 126 L CA 0.149 54.878 54.840 -0.185 0.000 0.880 126 L CB -0.128 41.753 42.059 -0.297 0.000 1.142 126 L HN 0.714 nan 8.230 nan 0.000 0.473 127 N N 3.177 121.771 118.700 -0.177 0.000 2.354 127 N HA -0.021 4.718 4.740 -0.002 0.000 0.246 127 N C 0.742 176.178 175.510 -0.123 0.000 1.285 127 N CA -0.106 52.885 53.050 -0.099 0.000 0.925 127 N CB 0.445 38.878 38.487 -0.091 0.000 1.174 127 N HN 0.705 nan 8.380 nan 0.000 0.478 128 E N 0.129 120.274 120.200 -0.091 0.000 2.265 128 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 128 E C 0.302 176.838 176.600 -0.107 0.000 0.996 128 E CA 1.007 57.342 56.400 -0.109 0.000 0.832 128 E CB 0.068 29.718 29.700 -0.084 0.000 0.756 128 E HN 0.548 nan 8.360 nan 0.000 0.491 129 D N 0.269 120.608 120.400 -0.101 0.000 2.350 129 D HA -0.201 4.438 4.640 -0.002 0.000 0.216 129 D C 1.068 177.296 176.300 -0.120 0.000 0.968 129 D CA 0.531 54.472 54.000 -0.097 0.000 0.894 129 D CB -0.415 40.335 40.800 -0.085 0.000 0.909 129 D HN 0.376 nan 8.370 nan 0.000 0.520 130 L N -0.986 120.140 121.223 -0.162 0.000 4.001 130 L HA -0.248 4.091 4.340 -0.002 0.000 0.413 130 L C 0.453 177.192 176.870 -0.218 0.000 1.185 130 L CA 0.639 55.366 54.840 -0.188 0.000 0.963 130 L CB -2.421 39.568 42.059 -0.117 0.000 1.976 130 L HN 0.106 nan 8.230 nan 0.000 0.939 131 S N -2.370 113.181 115.700 -0.248 0.000 2.648 131 S HA 0.187 4.656 4.470 -0.002 0.000 0.270 131 S C 0.403 174.848 174.600 -0.260 0.000 1.080 131 S CA 0.352 58.428 58.200 -0.206 0.000 1.159 131 S CB 1.171 64.304 63.200 -0.112 0.000 1.091 131 S HN 0.612 nan 8.310 nan 0.000 0.605 132 S N -0.086 115.401 115.700 -0.353 0.000 2.627 132 S HA 0.802 5.271 4.470 -0.002 0.000 0.283 132 S C -1.817 172.520 174.600 -0.437 0.000 1.127 132 S CA -0.943 57.089 58.200 -0.281 0.000 0.863 132 S CB 1.159 64.308 63.200 -0.085 0.000 1.121 132 S HN 0.354 nan 8.310 nan 0.000 0.479 133 W N 0.219 121.553 121.300 0.057 0.000 2.706 133 W HA 0.622 5.281 4.660 -0.002 0.000 0.346 133 W C -0.468 176.069 176.519 0.029 0.000 1.071 133 W CA -0.597 56.787 57.345 0.066 0.000 1.206 133 W CB 2.091 31.602 29.460 0.085 0.000 1.413 133 W HN 0.576 nan 8.180 nan 0.000 0.542 134 T N 2.420 117.151 114.554 0.295 0.000 2.809 134 T HA 0.610 4.959 4.350 -0.002 0.000 0.296 134 T C -0.297 174.471 174.700 0.114 0.000 1.015 134 T CA -0.454 61.741 62.100 0.158 0.000 0.954 134 T CB 0.611 69.547 68.868 0.112 0.000 0.950 134 T HN 0.486 nan 8.240 nan 0.000 0.450 135 A N 2.155 124.987 122.820 0.020 0.000 2.301 135 A HA 0.773 5.092 4.320 -0.002 0.000 0.312 135 A C 1.307 178.830 177.584 -0.101 0.000 1.182 135 A CA -0.556 51.409 52.037 -0.119 0.000 0.826 135 A CB 0.576 19.455 19.000 -0.201 0.000 1.134 135 A HN 0.928 nan 8.150 nan 0.000 0.501 136 A N 1.758 124.498 122.820 -0.134 0.000 2.021 136 A HA 0.362 4.681 4.320 -0.002 0.000 0.216 136 A C 0.584 178.147 177.584 -0.035 0.000 1.163 136 A CA 1.650 53.662 52.037 -0.041 0.000 0.676 136 A CB -0.321 18.687 19.000 0.014 0.000 0.818 136 A HN 0.997 nan 8.150 nan 0.000 0.453 137 D N -4.908 115.436 120.400 -0.094 0.000 2.779 137 D HA 0.176 4.815 4.640 -0.002 0.000 0.331 137 D C 0.502 176.720 176.300 -0.136 0.000 1.331 137 D CA 0.305 54.273 54.000 -0.053 0.000 0.866 137 D CB -0.224 40.613 40.800 0.063 0.000 1.409 137 D HN -0.041 nan 8.370 nan 0.000 0.486 138 T N -3.054 111.430 114.554 -0.117 0.000 2.995 138 T HA 0.122 4.471 4.350 -0.002 0.000 0.269 138 T C 1.820 176.340 174.700 -0.299 0.000 1.091 138 T CA 1.218 63.210 62.100 -0.180 0.000 1.128 138 T CB -0.496 68.290 68.868 -0.136 0.000 0.891 138 T HN 0.589 nan 8.240 nan 0.000 0.492 139 A N 1.989 124.600 122.820 -0.348 0.000 1.873 139 A HA 0.405 4.724 4.320 -0.002 0.000 0.215 139 A C 2.814 180.089 177.584 -0.514 0.000 1.186 139 A CA 1.542 53.267 52.037 -0.520 0.000 0.616 139 A CB -1.391 17.143 19.000 -0.776 0.000 0.823 139 A HN 0.690 nan 8.150 nan 0.000 0.442 140 A N -0.705 121.778 122.820 -0.563 0.000 2.019 140 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 140 A C 2.053 179.278 177.584 -0.600 0.000 1.164 140 A CA 1.628 53.112 52.037 -0.921 0.000 0.644 140 A CB -0.534 17.758 19.000 -1.180 0.000 0.805 140 A HN 0.676 nan 8.150 nan 0.000 0.449 141 Q N -0.583 118.955 119.800 -0.436 0.000 2.167 141 Q HA -0.116 4.222 4.340 -0.002 0.000 0.202 141 Q C 1.850 177.621 176.000 -0.382 0.000 0.970 141 Q CA 1.100 56.701 55.803 -0.336 0.000 0.855 141 Q CB -0.236 28.358 28.738 -0.239 0.000 0.911 141 Q HN 0.615 nan 8.270 nan 0.000 0.438 142 I N 0.455 120.730 120.570 -0.492 0.000 2.179 142 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 142 I C 2.143 177.951 176.117 -0.515 0.000 1.088 142 I CA 1.554 62.525 61.300 -0.549 0.000 1.357 142 I CB -1.571 35.891 38.000 -0.898 0.000 1.051 142 I HN 0.191 nan 8.210 nan 0.000 0.409 143 T N 0.566 114.775 114.554 -0.575 0.000 2.720 143 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 143 T C 1.874 176.045 174.700 -0.882 0.000 1.037 143 T CA 1.760 63.432 62.100 -0.713 0.000 1.144 143 T CB -0.284 68.147 68.868 -0.729 0.000 0.864 143 T HN 0.402 nan 8.240 nan 0.000 0.444 144 Q N 0.750 120.137 119.800 -0.688 0.000 2.061 144 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 144 Q C 2.459 178.277 176.000 -0.303 0.000 0.984 144 Q CA 1.524 57.005 55.803 -0.536 0.000 0.846 144 Q CB -0.051 28.504 28.738 -0.306 0.000 0.902 144 Q HN 0.464 nan 8.270 nan 0.000 0.421 145 R N 0.088 120.441 120.500 -0.246 0.000 2.081 145 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 145 R C 2.432 178.679 176.300 -0.088 0.000 1.131 145 R CA 1.693 57.714 56.100 -0.132 0.000 0.960 145 R CB -0.126 30.091 30.300 -0.137 0.000 0.856 145 R HN 0.203 nan 8.270 nan 0.000 0.436 146 K N -0.530 119.788 120.400 -0.137 0.000 2.057 146 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 146 K C 1.792 178.483 176.600 0.151 0.000 1.049 146 K CA 1.317 57.594 56.287 -0.017 0.000 0.931 146 K CB -0.057 32.421 32.500 -0.038 0.000 0.714 146 K HN 0.225 nan 8.250 nan 0.000 0.440 147 W N 1.494 122.681 121.300 -0.187 0.000 2.476 147 W HA -0.001 4.658 4.660 -0.001 0.000 0.281 147 W C 1.707 178.217 176.519 -0.014 0.000 1.230 147 W CA 0.342 57.580 57.345 -0.179 0.000 1.287 147 W CB -0.592 28.573 29.460 -0.492 0.000 1.108 147 W HN 0.194 nan 8.180 nan 0.000 0.567 148 E N 0.107 120.432 120.200 0.208 0.000 2.072 148 E HA -0.128 4.220 4.350 -0.002 0.000 0.191 148 E C 2.348 179.031 176.600 0.139 0.000 0.985 148 E CA 1.467 57.995 56.400 0.213 0.000 0.801 148 E CB -0.350 29.445 29.700 0.159 0.000 0.750 148 E HN 0.088 nan 8.360 nan 0.000 0.452 149 A N 1.071 123.949 122.820 0.095 0.000 1.972 149 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 149 A C 2.183 179.809 177.584 0.070 0.000 1.169 149 A CA 1.632 53.708 52.037 0.066 0.000 0.635 149 A CB -0.299 18.726 19.000 0.040 0.000 0.810 149 A HN 0.267 nan 8.150 nan 0.000 0.446 150 A N -1.565 121.310 122.820 0.092 0.000 2.308 150 A HA 0.382 4.701 4.320 -0.002 0.000 0.217 150 A C 0.954 178.571 177.584 0.056 0.000 1.216 150 A CA 0.299 52.374 52.037 0.063 0.000 0.864 150 A CB -0.253 18.781 19.000 0.057 0.000 0.902 150 A HN 0.482 nan 8.150 nan 0.000 0.499 151 R N -1.604 118.952 120.500 0.093 0.000 3.525 151 R HA -0.159 4.180 4.340 -0.002 0.000 0.276 151 R C 0.618 176.967 176.300 0.081 0.000 1.116 151 R CA 0.496 56.650 56.100 0.091 0.000 0.745 151 R CB -2.654 27.675 30.300 0.049 0.000 1.185 151 R HN 0.314 nan 8.270 nan 0.000 0.454 152 V N -0.217 119.767 119.914 0.117 0.000 2.358 152 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 152 V C 2.666 178.842 176.094 0.137 0.000 1.047 152 V CA 2.342 64.666 62.300 0.040 0.000 1.035 152 V CB -0.439 31.299 31.823 -0.142 0.000 0.658 152 V HN 0.680 nan 8.190 nan 0.000 0.452 153 A N 0.068 123.055 122.820 0.277 0.000 1.902 153 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 153 A C 2.107 179.682 177.584 -0.016 0.000 1.181 153 A CA 1.959 54.025 52.037 0.048 0.000 0.623 153 A CB -0.477 18.438 19.000 -0.142 0.000 0.818 153 A HN 0.585 nan 8.150 nan 0.000 0.443 154 E N 0.032 120.243 120.200 0.018 0.000 2.085 154 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 154 E C 2.243 178.846 176.600 0.005 0.000 0.994 154 E CA 1.678 58.080 56.400 0.003 0.000 0.801 154 E CB -0.232 29.477 29.700 0.014 0.000 0.743 154 E HN 0.754 nan 8.360 nan 0.000 0.453 155 Q N 0.007 119.810 119.800 0.004 0.000 2.079 155 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 155 Q C 2.323 178.332 176.000 0.015 0.000 0.974 155 Q CA 0.887 56.689 55.803 -0.002 0.000 0.840 155 Q CB -0.081 28.635 28.738 -0.036 0.000 0.898 155 Q HN 0.318 nan 8.270 nan 0.000 0.430 156 L N 0.345 121.565 121.223 -0.005 0.000 2.083 156 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 156 L C 2.687 179.599 176.870 0.070 0.000 1.083 156 L CA 1.110 55.964 54.840 0.023 0.000 0.752 156 L CB -0.448 41.599 42.059 -0.019 0.000 0.899 156 L HN 0.210 nan 8.230 nan 0.000 0.433 157 R N 0.593 121.100 120.500 0.011 0.000 2.073 157 R HA -0.189 4.150 4.340 -0.002 0.000 0.234 157 R C 2.355 178.671 176.300 0.027 0.000 1.134 157 R CA 1.538 57.638 56.100 0.001 0.000 0.952 157 R CB -0.254 30.026 30.300 -0.032 0.000 0.850 157 R HN 0.314 nan 8.270 nan 0.000 0.433 158 A N 0.229 123.073 122.820 0.040 0.000 1.908 158 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 158 A C 2.047 179.678 177.584 0.079 0.000 1.181 158 A CA 1.494 53.558 52.037 0.046 0.000 0.627 158 A CB -0.963 18.064 19.000 0.045 0.000 0.818 158 A HN 0.660 nan 8.150 nan 0.000 0.445 159 Y N 0.464 120.767 120.300 0.004 0.000 2.114 159 Y HA -0.163 4.385 4.550 -0.003 0.000 0.284 159 Y C 1.940 177.880 175.900 0.068 0.000 1.143 159 Y CA 1.964 60.083 58.100 0.032 0.000 1.135 159 Y CB -0.389 38.071 38.460 0.001 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.030 121.236 121.223 -0.028 0.000 2.093 160 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 160 L C 2.129 178.938 176.870 -0.102 0.000 1.085 160 L CA 1.761 56.550 54.840 -0.085 0.000 0.755 160 L CB -0.432 41.672 42.059 0.074 0.000 0.904 160 L HN 0.292 nan 8.230 nan 0.000 0.435 161 E N -0.755 119.408 120.200 -0.061 0.000 2.442 161 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 161 E C 1.575 178.141 176.600 -0.057 0.000 1.030 161 E CA 0.451 56.822 56.400 -0.048 0.000 0.869 161 E CB 0.291 29.974 29.700 -0.030 0.000 0.857 161 E HN 0.525 nan 8.360 nan 0.000 0.505 162 G N 0.811 109.566 108.800 -0.075 0.000 2.583 162 G HA2 0.049 4.008 3.960 -0.002 0.000 0.214 162 G HA3 0.049 4.008 3.960 -0.002 0.000 0.214 162 G C 1.188 176.052 174.900 -0.061 0.000 2.072 162 G CA -0.366 44.704 45.100 -0.050 0.000 0.745 162 G HN -0.025 nan 8.290 nan 0.000 0.762 163 L N 0.259 121.465 121.223 -0.028 0.000 2.043 163 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 163 L C 2.999 179.891 176.870 0.036 0.000 1.075 163 L CA 1.220 56.125 54.840 0.108 0.000 0.752 163 L CB -0.496 41.721 42.059 0.264 0.000 0.891 163 L HN 0.477 nan 8.230 nan 0.000 0.432 164 c N -0.582 117.786 118.600 -0.387 0.000 2.413 164 c HA -0.157 4.412 4.570 -0.002 0.000 0.277 164 c C 2.798 176.875 174.090 -0.021 0.000 1.228 164 c CA 1.093 57.254 56.329 -0.281 0.000 1.731 164 c CB -0.465 41.758 42.510 -0.478 0.000 2.042 164 c HN 0.370 nan 8.230 nan 0.000 0.468 165 V N 0.629 120.507 119.914 -0.060 0.000 2.358 165 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 165 V C 2.366 178.427 176.094 -0.055 0.000 1.047 165 V CA 2.356 64.638 62.300 -0.030 0.000 1.035 165 V CB -0.805 30.994 31.823 -0.040 0.000 0.658 165 V HN 0.602 nan 8.190 nan 0.000 0.452 166 E N -1.002 119.152 120.200 -0.077 0.000 2.058 166 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 166 E C 2.044 178.472 176.600 -0.287 0.000 0.997 166 E CA 1.927 58.221 56.400 -0.178 0.000 0.801 166 E CB -0.246 29.331 29.700 -0.205 0.000 0.746 166 E HN 0.702 nan 8.360 nan 0.000 0.450 167 W N 0.717 121.885 121.300 -0.221 0.000 2.381 167 W HA -0.108 4.550 4.660 -0.003 0.000 0.301 167 W C 2.209 178.302 176.519 -0.710 0.000 1.205 167 W CA 0.251 57.319 57.345 -0.461 0.000 1.285 167 W CB -0.489 28.797 29.460 -0.290 0.000 1.133 167 W HN 0.122 nan 8.180 nan 0.000 0.521 168 L N 1.272 122.433 121.223 -0.103 0.000 2.012 168 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 168 L C 2.285 179.075 176.870 -0.134 0.000 1.073 168 L CA 1.955 56.773 54.840 -0.035 0.000 0.748 168 L CB -0.915 41.191 42.059 0.079 0.000 0.891 168 L HN -0.044 nan 8.230 nan 0.000 0.431 169 R N -0.764 119.646 120.500 -0.149 0.000 2.096 169 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 169 R C 2.437 178.611 176.300 -0.210 0.000 1.127 169 R CA 1.526 57.531 56.100 -0.158 0.000 0.968 169 R CB -0.496 29.725 30.300 -0.132 0.000 0.861 169 R HN 0.449 nan 8.270 nan 0.000 0.440 170 R N 0.344 120.663 120.500 -0.301 0.000 2.073 170 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 170 R C 1.857 178.056 176.300 -0.169 0.000 1.134 170 R CA 1.641 57.562 56.100 -0.297 0.000 0.952 170 R CB -0.255 29.763 30.300 -0.470 0.000 0.850 170 R HN 0.168 nan 8.270 nan 0.000 0.433 171 Y N 1.070 121.281 120.300 -0.147 0.000 2.128 171 Y HA -0.186 4.364 4.550 -0.001 0.000 0.284 171 Y C 2.257 177.815 175.900 -0.571 0.000 1.154 171 Y CA 0.977 58.868 58.100 -0.348 0.000 1.149 171 Y CB -0.849 37.370 38.460 -0.402 0.000 0.976 171 Y HN 0.046 nan 8.280 nan 0.000 0.505 172 L N -0.298 120.750 121.223 -0.291 0.000 2.079 172 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 172 L C 2.508 179.200 176.870 -0.297 0.000 1.081 172 L CA 1.866 56.483 54.840 -0.373 0.000 0.752 172 L CB -0.478 41.377 42.059 -0.340 0.000 0.896 172 L HN 0.163 nan 8.230 nan 0.000 0.433 173 E N 0.584 120.658 120.200 -0.210 0.000 2.047 173 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 173 E C 1.921 178.439 176.600 -0.137 0.000 0.987 173 E CA 1.398 57.708 56.400 -0.151 0.000 0.799 173 E CB -0.078 29.551 29.700 -0.118 0.000 0.752 173 E HN 0.308 nan 8.360 nan 0.000 0.449 174 N N -0.193 118.434 118.700 -0.122 0.000 2.223 174 N HA -0.061 4.678 4.740 -0.002 0.000 0.185 174 N C 1.238 176.693 175.510 -0.093 0.000 1.016 174 N CA 1.436 54.462 53.050 -0.039 0.000 0.863 174 N CB -0.393 38.152 38.487 0.098 0.000 0.983 174 N HN 0.280 nan 8.380 nan 0.000 0.429 175 G N 0.793 109.353 108.800 -0.400 0.000 3.609 175 G HA2 0.010 3.969 3.960 -0.002 0.000 0.280 175 G HA3 0.010 3.969 3.960 -0.002 0.000 0.280 175 G C 1.183 175.860 174.900 -0.372 0.000 1.155 175 G CA -0.275 44.455 45.100 -0.618 0.000 0.876 175 G HN 0.368 nan 8.290 nan 0.000 0.535 176 K N 0.428 120.694 120.400 -0.222 0.000 2.152 176 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 176 K C 1.467 178.015 176.600 -0.088 0.000 1.048 176 K CA 1.304 57.499 56.287 -0.154 0.000 0.933 176 K CB -0.102 32.336 32.500 -0.103 0.000 0.721 176 K HN 0.317 nan 8.250 nan 0.000 0.447 177 E N 0.604 120.770 120.200 -0.057 0.000 2.338 177 E HA -0.096 4.253 4.350 -0.002 0.000 0.197 177 E C 1.438 178.030 176.600 -0.014 0.000 1.007 177 E CA 1.583 57.973 56.400 -0.017 0.000 0.849 177 E CB 0.144 29.847 29.700 0.005 0.000 0.774 177 E HN 0.712 nan 8.360 nan 0.000 0.506 178 T N -2.037 112.490 114.554 -0.044 0.000 3.138 178 T HA 0.115 4.464 4.350 -0.002 0.000 0.245 178 T C 1.954 176.606 174.700 -0.080 0.000 0.982 178 T CA -0.336 61.728 62.100 -0.059 0.000 1.134 178 T CB -0.404 68.447 68.868 -0.028 0.000 1.032 178 T HN -0.025 nan 8.240 nan 0.000 0.442 179 L N 0.936 122.087 121.223 -0.120 0.000 2.131 179 L HA 0.046 4.385 4.340 -0.002 0.000 0.210 179 L C 2.289 179.190 176.870 0.051 0.000 1.092 179 L CA 1.290 56.090 54.840 -0.067 0.000 0.759 179 L CB -0.580 41.296 42.059 -0.305 0.000 0.903 179 L HN 0.348 nan 8.230 nan 0.000 0.435 180 Q N -0.227 119.574 119.800 0.002 0.000 2.201 180 Q HA 0.155 4.494 4.340 -0.002 0.000 0.217 180 Q C 0.119 176.194 176.000 0.125 0.000 0.860 180 Q CA -0.091 55.769 55.803 0.096 0.000 0.984 180 Q CB 0.595 29.345 28.738 0.021 0.000 1.095 180 Q HN 0.232 nan 8.270 nan 0.000 0.477 181 R N 0.894 121.480 120.500 0.142 0.000 2.360 181 R HA 0.555 4.894 4.340 -0.002 0.000 0.318 181 R C -1.336 175.119 176.300 0.258 0.000 0.950 181 R CA -0.246 55.943 56.100 0.149 0.000 0.837 181 R CB 1.176 31.530 30.300 0.090 0.000 1.165 181 R HN 0.070 nan 8.270 nan 0.000 0.458 182 A N 4.109 127.082 122.820 0.254 0.000 2.289 182 A HA 0.293 4.612 4.320 -0.002 0.000 0.298 182 A C -0.911 176.866 177.584 0.322 0.000 1.208 182 A CA -0.612 51.628 52.037 0.339 0.000 0.845 182 A CB 0.621 19.763 19.000 0.236 0.000 1.125 182 A HN 0.704 nan 8.150 nan 0.000 0.517 183 D N 4.730 125.370 120.400 0.400 0.000 2.329 183 D HA 0.389 5.027 4.640 -0.002 0.000 0.232 183 D C -2.439 174.018 176.300 0.261 0.000 1.088 183 D CA -1.080 53.092 54.000 0.287 0.000 0.835 183 D CB 1.583 42.539 40.800 0.260 0.000 1.078 183 D HN 0.318 nan 8.370 nan 0.000 0.495 184 P HA 0.191 nan 4.420 nan 0.000 0.274 184 P C -2.601 174.713 177.300 0.024 0.000 1.237 184 P CA -1.360 61.790 63.100 0.083 0.000 0.793 184 P CB 0.092 31.859 31.700 0.111 0.000 0.977 185 P HA 0.162 nan 4.420 nan 0.000 0.275 185 P C -0.526 176.830 177.300 0.094 0.000 1.227 185 P CA 0.006 63.136 63.100 0.050 0.000 0.781 185 P CB 0.656 32.270 31.700 -0.142 0.000 0.906 186 K N 1.544 122.039 120.400 0.159 0.000 2.258 186 K HA 0.386 4.705 4.320 -0.002 0.000 0.284 186 K C 0.448 177.172 176.600 0.207 0.000 1.051 186 K CA -0.275 56.105 56.287 0.154 0.000 0.923 186 K CB 0.514 33.103 32.500 0.149 0.000 1.046 186 K HN 0.495 nan 8.250 nan 0.000 0.474 187 T N 0.354 115.018 114.554 0.184 0.000 2.863 187 T HA 0.466 4.815 4.350 -0.002 0.000 0.285 187 T C -0.600 174.264 174.700 0.273 0.000 1.009 187 T CA -0.953 61.265 62.100 0.196 0.000 0.989 187 T CB 1.352 70.272 68.868 0.085 0.000 1.004 187 T HN 0.796 nan 8.240 nan 0.000 0.455 188 H N -0.440 118.746 119.070 0.194 0.000 3.014 188 H HA 0.650 5.205 4.556 -0.002 0.000 0.337 188 H C -2.099 173.411 175.328 0.304 0.000 1.320 188 H CA -1.010 55.156 56.048 0.197 0.000 1.128 188 H CB 1.154 31.003 29.762 0.145 0.000 1.862 188 H HN 0.551 nan 8.280 nan 0.000 0.536 189 V N 2.123 122.240 119.914 0.338 0.000 2.459 189 V HA 0.401 4.520 4.120 -0.002 0.000 0.295 189 V C 0.477 176.856 176.094 0.476 0.000 1.029 189 V CA -0.260 62.269 62.300 0.381 0.000 0.874 189 V CB 1.478 33.574 31.823 0.454 0.000 0.985 189 V HN 1.023 nan 8.190 nan 0.000 0.438 190 T N 0.569 115.373 114.554 0.416 0.000 2.952 190 T HA 0.574 4.923 4.350 -0.002 0.000 0.286 190 T C -0.726 174.026 174.700 0.087 0.000 1.024 190 T CA -0.638 61.651 62.100 0.316 0.000 1.029 190 T CB 1.920 71.034 68.868 0.409 0.000 1.094 190 T HN 0.741 nan 8.240 nan 0.000 0.515 191 H N 0.752 119.623 119.070 -0.331 0.000 2.689 191 H HA 0.365 4.920 4.556 -0.002 0.000 0.346 191 H C -1.568 173.430 175.328 -0.550 0.000 1.037 191 H CA -0.492 55.199 56.048 -0.596 0.000 1.234 191 H CB 1.196 30.174 29.762 -1.306 0.000 1.572 191 H HN 0.871 nan 8.280 nan 0.000 0.524 192 H N 5.191 123.928 119.070 -0.555 0.000 2.991 192 H HA 0.269 4.824 4.556 -0.002 0.000 0.304 192 H C -2.486 172.584 175.328 -0.430 0.000 1.040 192 H CA -1.690 54.158 56.048 -0.333 0.000 1.410 192 H CB 1.377 30.990 29.762 -0.248 0.000 1.529 192 H HN 0.466 nan 8.280 nan 0.000 0.509 193 P HA -0.094 nan 4.420 nan 0.000 0.262 193 P C 0.933 178.141 177.300 -0.153 0.000 1.182 193 P CA 0.123 63.108 63.100 -0.192 0.000 0.761 193 P CB 1.017 32.681 31.700 -0.061 0.000 0.795 194 V N 0.638 120.437 119.914 -0.192 0.000 3.645 194 V HA 0.307 4.426 4.120 -0.002 0.000 0.275 194 V C 0.364 176.361 176.094 -0.163 0.000 1.356 194 V CA 1.033 63.233 62.300 -0.166 0.000 1.051 194 V CB -0.164 31.546 31.823 -0.188 0.000 0.828 194 V HN 0.662 nan 8.190 nan 0.000 0.441 195 S N -1.439 114.145 115.700 -0.193 0.000 2.655 195 S HA 0.349 4.818 4.470 -0.002 0.000 0.266 195 S C -0.252 174.254 174.600 -0.158 0.000 1.149 195 S CA 0.195 58.281 58.200 -0.191 0.000 0.818 195 S CB 0.955 63.953 63.200 -0.337 0.000 1.130 195 S HN 0.032 nan 8.310 nan 0.000 0.476 196 D N 0.777 121.134 120.400 -0.073 0.000 2.263 196 D HA 0.003 4.641 4.640 -0.002 0.000 0.208 196 D C 1.320 177.642 176.300 0.037 0.000 0.971 196 D CA 1.912 55.920 54.000 0.014 0.000 0.867 196 D CB -0.238 40.613 40.800 0.085 0.000 0.929 196 D HN 0.753 nan 8.370 nan 0.000 0.492 197 H N -2.000 117.062 119.070 -0.015 0.000 3.233 197 H HA 0.435 4.990 4.556 -0.002 0.000 0.263 197 H C -0.158 175.153 175.328 -0.030 0.000 1.168 197 H CA -0.218 55.824 56.048 -0.011 0.000 1.159 197 H CB 0.770 30.528 29.762 -0.006 0.000 1.593 197 H HN -0.016 nan 8.280 nan 0.000 0.580 198 E N 0.727 120.687 120.200 -0.401 0.000 2.367 198 E HA 0.745 5.094 4.350 -0.002 0.000 0.273 198 E C -1.347 175.081 176.600 -0.286 0.000 0.903 198 E CA -1.105 55.120 56.400 -0.291 0.000 0.764 198 E CB 2.956 32.459 29.700 -0.329 0.000 1.252 198 E HN 0.366 nan 8.360 nan 0.000 0.446 199 A N 1.041 123.666 122.820 -0.324 0.000 2.539 199 A HA 0.648 4.967 4.320 -0.002 0.000 0.296 199 A C -0.867 176.411 177.584 -0.511 0.000 1.073 199 A CA -0.659 51.097 52.037 -0.469 0.000 0.700 199 A CB 1.894 20.465 19.000 -0.715 0.000 1.296 199 A HN 0.414 nan 8.150 nan 0.000 0.405 200 T N 2.117 116.370 114.554 -0.502 0.000 2.806 200 T HA 0.523 4.872 4.350 -0.002 0.000 0.290 200 T C -0.277 174.131 174.700 -0.486 0.000 0.966 200 T CA 0.061 61.892 62.100 -0.447 0.000 1.060 200 T CB 0.097 68.755 68.868 -0.351 0.000 0.927 200 T HN 0.402 nan 8.240 nan 0.000 0.485 201 L N 3.851 124.760 121.223 -0.523 0.000 2.282 201 L HA 0.583 4.921 4.340 -0.002 0.000 0.288 201 L C 0.420 177.184 176.870 -0.176 0.000 1.033 201 L CA -0.719 53.886 54.840 -0.391 0.000 0.807 201 L CB 1.259 42.919 42.059 -0.665 0.000 1.209 201 L HN 0.423 nan 8.230 nan 0.000 0.423 202 R N 2.845 123.383 120.500 0.064 0.000 2.439 202 R HA 0.411 4.749 4.340 -0.002 0.000 0.310 202 R C -1.297 175.109 176.300 0.176 0.000 0.955 202 R CA -0.440 55.672 56.100 0.020 0.000 0.853 202 R CB 1.618 31.713 30.300 -0.341 0.000 1.171 202 R HN 0.704 nan 8.270 nan 0.000 0.449 203 c N 6.457 125.198 118.600 0.234 0.000 2.285 203 c HA 0.524 5.093 4.570 -0.002 0.000 0.335 203 c C -0.864 173.176 174.090 -0.082 0.000 1.267 203 c CA -0.592 55.770 56.329 0.054 0.000 1.762 203 c CB -0.570 41.792 42.510 -0.245 0.000 2.365 203 c HN 0.892 nan 8.230 nan 0.000 0.527 204 W N 4.299 125.540 121.300 -0.099 0.000 2.469 204 W HA 0.615 5.274 4.660 -0.002 0.000 0.320 204 W C -0.020 176.508 176.519 0.014 0.000 1.086 204 W CA -0.369 56.945 57.345 -0.053 0.000 1.211 204 W CB 1.485 30.730 29.460 -0.358 0.000 1.298 204 W HN 0.902 nan 8.180 nan 0.000 0.525 205 A N 4.531 127.592 122.820 0.401 0.000 2.335 205 A HA 0.874 5.193 4.320 -0.002 0.000 0.304 205 A C -1.503 176.433 177.584 0.587 0.000 1.118 205 A CA -0.603 51.640 52.037 0.344 0.000 0.757 205 A CB 0.675 19.718 19.000 0.072 0.000 1.188 205 A HN 0.674 nan 8.150 nan 0.000 0.460 206 L N 1.391 122.911 121.223 0.496 0.000 2.388 206 L HA 0.715 5.054 4.340 -0.002 0.000 0.264 206 L C 1.062 178.114 176.870 0.305 0.000 0.998 206 L CA -0.197 54.873 54.840 0.383 0.000 0.817 206 L CB 2.237 44.466 42.059 0.283 0.000 1.338 206 L HN 1.316 nan 8.230 nan 0.000 0.414 207 G N 1.821 110.706 108.800 0.141 0.000 2.160 207 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.244 207 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.244 207 G C -0.308 174.680 174.900 0.147 0.000 1.022 207 G CA 0.440 45.593 45.100 0.089 0.000 0.741 207 G HN 0.554 nan 8.290 nan 0.000 0.508 208 F N -1.147 118.866 119.950 0.105 0.000 2.399 208 F HA 0.862 5.388 4.527 -0.002 0.000 0.328 208 F C -0.236 175.760 175.800 0.325 0.000 1.084 208 F CA -2.635 55.393 58.000 0.046 0.000 1.053 208 F CB 1.179 39.994 39.000 -0.309 0.000 1.209 208 F HN 0.177 nan 8.300 nan 0.000 0.502 209 Y N 3.526 124.090 120.300 0.440 0.000 2.482 209 Y HA 0.492 5.040 4.550 -0.002 0.000 0.334 209 Y C -2.873 173.349 175.900 0.536 0.000 1.091 209 Y CA -2.467 55.923 58.100 0.484 0.000 1.027 209 Y CB 2.348 41.005 38.460 0.328 0.000 1.306 209 Y HN 0.532 nan 8.280 nan 0.000 0.446 210 P HA 0.180 nan 4.420 nan 0.000 0.286 210 P C -0.151 177.114 177.300 -0.059 0.000 1.293 210 P CA 0.464 63.144 63.100 -0.701 0.000 0.770 210 P CB 0.886 32.249 31.700 -0.562 0.000 1.206 211 A N -1.167 121.405 122.820 -0.414 0.000 2.014 211 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 211 A C 1.141 178.718 177.584 -0.011 0.000 1.163 211 A CA 0.878 52.621 52.037 -0.491 0.000 0.652 211 A CB -1.064 17.233 19.000 -1.172 0.000 0.808 211 A HN 0.575 nan 8.150 nan 0.000 0.449 212 E N 0.091 120.246 120.200 -0.074 0.000 2.480 212 E HA 0.381 4.730 4.350 -0.002 0.000 0.258 212 E C -0.571 176.038 176.600 0.015 0.000 0.984 212 E CA 0.476 56.841 56.400 -0.059 0.000 0.930 212 E CB -0.011 29.616 29.700 -0.122 0.000 0.936 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 I N 2.847 123.403 120.570 -0.023 0.000 2.908 213 I HA 0.332 4.501 4.170 -0.002 0.000 0.300 213 I C -1.372 174.692 176.117 -0.088 0.000 1.385 213 I CA -0.389 60.863 61.300 -0.080 0.000 1.004 213 I CB 2.273 40.080 38.000 -0.323 0.000 1.309 213 I HN 0.467 nan 8.210 nan 0.000 0.449 214 T N 6.656 121.156 114.554 -0.091 0.000 2.809 214 T HA 0.594 4.943 4.350 -0.002 0.000 0.284 214 T C -0.807 173.843 174.700 -0.083 0.000 0.992 214 T CA -0.429 61.628 62.100 -0.072 0.000 0.957 214 T CB 1.113 69.951 68.868 -0.051 0.000 0.942 214 T HN 0.269 nan 8.240 nan 0.000 0.439 215 L N 3.925 125.100 121.223 -0.080 0.000 2.381 215 L HA 0.734 5.073 4.340 -0.002 0.000 0.274 215 L C 0.150 176.978 176.870 -0.070 0.000 0.988 215 L CA -0.794 53.985 54.840 -0.101 0.000 0.824 215 L CB 2.024 44.017 42.059 -0.109 0.000 1.263 215 L HN 0.796 nan 8.230 nan 0.000 0.410 216 T N -2.217 112.289 114.554 -0.079 0.000 2.900 216 T HA 0.543 4.892 4.350 -0.002 0.000 0.303 216 T C -1.312 173.375 174.700 -0.021 0.000 1.142 216 T CA -0.734 61.371 62.100 0.009 0.000 1.007 216 T CB 1.507 70.401 68.868 0.045 0.000 1.156 216 T HN 0.376 nan 8.240 nan 0.000 0.490 217 W N 1.010 122.397 121.300 0.146 0.000 2.496 217 W HA 0.595 5.254 4.660 -0.002 0.000 0.327 217 W C 0.271 176.912 176.519 0.203 0.000 1.086 217 W CA -0.574 56.892 57.345 0.201 0.000 1.222 217 W CB 1.766 31.339 29.460 0.188 0.000 1.304 217 W HN 0.653 nan 8.180 nan 0.000 0.547 218 Q N 2.368 122.490 119.800 0.536 0.000 2.345 218 Q HA 0.502 4.841 4.340 -0.002 0.000 0.268 218 Q C -0.661 175.461 176.000 0.203 0.000 1.054 218 Q CA -1.247 54.739 55.803 0.305 0.000 0.835 218 Q CB 2.754 31.625 28.738 0.223 0.000 1.339 218 Q HN 0.356 nan 8.270 nan 0.000 0.447 219 R N 1.800 122.283 120.500 -0.027 0.000 2.393 219 R HA 0.145 4.484 4.340 -0.002 0.000 0.315 219 R C -0.969 175.230 176.300 -0.169 0.000 0.952 219 R CA -0.154 55.731 56.100 -0.358 0.000 0.842 219 R CB 0.673 30.654 30.300 -0.532 0.000 1.163 219 R HN 0.679 nan 8.270 nan 0.000 0.450 220 D N 3.449 123.766 120.400 -0.138 0.000 2.882 220 D HA -0.201 4.438 4.640 -0.002 0.000 0.229 220 D C 0.678 176.970 176.300 -0.014 0.000 1.167 220 D CA 1.864 55.831 54.000 -0.055 0.000 0.759 220 D CB -1.047 39.717 40.800 -0.060 0.000 1.088 220 D HN 1.078 nan 8.370 nan 0.000 0.425 221 G N -0.002 108.806 108.800 0.014 0.000 2.157 221 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.248 221 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.248 221 G C -0.030 174.867 174.900 -0.006 0.000 0.979 221 G CA 0.425 45.537 45.100 0.021 0.000 0.650 221 G HN 0.561 nan 8.290 nan 0.000 0.529 222 E N 0.956 121.154 120.200 -0.003 0.000 2.133 222 E HA 0.393 4.741 4.350 -0.002 0.000 0.274 222 E C -0.648 175.966 176.600 0.024 0.000 0.930 222 E CA -0.866 55.532 56.400 -0.002 0.000 0.770 222 E CB 0.594 30.290 29.700 -0.006 0.000 1.104 222 E HN 0.167 nan 8.360 nan 0.000 0.403 223 D N 3.240 123.651 120.400 0.018 0.000 2.571 223 D HA -0.082 4.557 4.640 -0.002 0.000 0.231 223 D C -0.030 176.318 176.300 0.079 0.000 1.133 223 D CA 0.779 54.811 54.000 0.053 0.000 0.862 223 D CB 0.600 41.413 40.800 0.023 0.000 1.179 223 D HN 0.321 nan 8.370 nan 0.000 0.474 224 Q N 1.860 121.742 119.800 0.137 0.000 2.465 224 Q HA 0.094 4.433 4.340 -0.002 0.000 0.361 224 Q C 0.944 177.015 176.000 0.119 0.000 0.957 224 Q CA -0.119 55.766 55.803 0.137 0.000 1.065 224 Q CB 0.277 29.139 28.738 0.208 0.000 1.274 224 Q HN 0.431 nan 8.270 nan 0.000 0.421 225 T N 0.699 115.303 114.554 0.084 0.000 2.635 225 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 225 T C 1.585 176.317 174.700 0.055 0.000 1.040 225 T CA 1.321 63.460 62.100 0.066 0.000 1.156 225 T CB 0.196 69.088 68.868 0.040 0.000 0.863 225 T HN 0.302 nan 8.240 nan 0.000 0.430 226 Q N 1.004 120.831 119.800 0.044 0.000 2.291 226 Q HA -0.022 4.317 4.340 -0.002 0.000 0.205 226 Q C 1.223 177.243 176.000 0.034 0.000 0.970 226 Q CA 0.963 56.786 55.803 0.032 0.000 0.876 226 Q CB -0.174 28.579 28.738 0.025 0.000 0.935 226 Q HN 0.579 nan 8.270 nan 0.000 0.455 227 D N -0.080 120.348 120.400 0.048 0.000 2.398 227 D HA 0.065 4.704 4.640 -0.002 0.000 0.210 227 D C -0.246 176.077 176.300 0.038 0.000 1.094 227 D CA 0.145 54.166 54.000 0.036 0.000 0.839 227 D CB 0.768 41.593 40.800 0.042 0.000 0.963 227 D HN 0.014 nan 8.370 nan 0.000 0.506 228 T N 1.047 115.645 114.554 0.074 0.000 2.806 228 T HA 0.169 4.518 4.350 -0.002 0.000 0.290 228 T C 0.108 174.858 174.700 0.083 0.000 0.966 228 T CA -0.408 61.759 62.100 0.111 0.000 1.060 228 T CB 2.226 71.212 68.868 0.196 0.000 0.927 228 T HN -0.037 nan 8.240 nan 0.000 0.485 229 E N 3.005 123.264 120.200 0.098 0.000 2.130 229 E HA 0.386 4.735 4.350 -0.002 0.000 0.284 229 E C -1.293 175.338 176.600 0.052 0.000 1.018 229 E CA -0.720 55.728 56.400 0.080 0.000 0.817 229 E CB 0.522 30.307 29.700 0.141 0.000 1.078 229 E HN 0.292 nan 8.360 nan 0.000 0.396 230 L N 6.805 127.977 121.223 -0.084 0.000 2.342 230 L HA 0.286 4.625 4.340 -0.002 0.000 0.276 230 L C -0.720 175.927 176.870 -0.371 0.000 0.997 230 L CA -0.841 53.891 54.840 -0.180 0.000 0.838 230 L CB 1.481 43.489 42.059 -0.085 0.000 1.224 230 L HN 0.441 nan 8.230 nan 0.000 0.416 231 V N 1.552 121.032 119.914 -0.724 0.000 2.953 231 V HA 0.437 4.556 4.120 -0.002 0.000 0.304 231 V C 0.432 176.296 176.094 -0.385 0.000 1.073 231 V CA -0.796 61.095 62.300 -0.682 0.000 1.064 231 V CB 1.034 32.203 31.823 -1.089 0.000 1.047 231 V HN 0.894 nan 8.190 nan 0.000 0.478 232 E N 1.650 121.696 120.200 -0.256 0.000 2.452 232 E HA 0.083 4.431 4.350 -0.002 0.000 0.261 232 E C -0.029 176.509 176.600 -0.103 0.000 0.987 232 E CA -0.175 56.139 56.400 -0.144 0.000 0.926 232 E CB 0.459 30.099 29.700 -0.099 0.000 0.934 232 E HN 0.909 nan 8.360 nan 0.000 0.452 233 T N 5.312 119.845 114.554 -0.035 0.000 2.908 233 T HA 0.041 4.390 4.350 -0.002 0.000 0.301 233 T C 0.088 174.846 174.700 0.097 0.000 1.019 233 T CA 0.283 62.422 62.100 0.064 0.000 1.152 233 T CB 0.095 69.009 68.868 0.077 0.000 0.966 233 T HN 0.458 nan 8.240 nan 0.000 0.540 234 R N 3.214 123.812 120.500 0.163 0.000 2.686 234 R HA 0.568 4.907 4.340 -0.002 0.000 0.283 234 R C -3.283 173.124 176.300 0.179 0.000 0.978 234 R CA -2.451 53.741 56.100 0.154 0.000 0.897 234 R CB 1.621 31.968 30.300 0.079 0.000 1.192 234 R HN 0.276 nan 8.270 nan 0.000 0.457 235 P HA 0.103 nan 4.420 nan 0.000 0.280 235 P C -0.106 177.087 177.300 -0.179 0.000 1.244 235 P CA -0.205 62.765 63.100 -0.218 0.000 0.784 235 P CB 1.773 33.389 31.700 -0.140 0.000 0.913 236 A N 3.050 125.710 122.820 -0.268 0.000 2.072 236 A HA 0.310 4.629 4.320 -0.002 0.000 0.216 236 A C 1.652 179.164 177.584 -0.120 0.000 1.156 236 A CA 1.307 53.259 52.037 -0.142 0.000 0.701 236 A CB -1.181 17.737 19.000 -0.137 0.000 0.816 236 A HN 0.692 nan 8.150 nan 0.000 0.458 237 G N -0.036 108.666 108.800 -0.164 0.000 2.179 237 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 237 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 237 G C 0.185 175.022 174.900 -0.103 0.000 0.990 237 G CA 0.742 45.775 45.100 -0.113 0.000 0.646 237 G HN 0.828 nan 8.290 nan 0.000 0.517 238 D N -0.363 119.964 120.400 -0.122 0.000 2.462 238 D HA 0.303 4.942 4.640 -0.002 0.000 0.221 238 D C 1.322 177.560 176.300 -0.103 0.000 1.173 238 D CA 0.451 54.396 54.000 -0.093 0.000 0.831 238 D CB -0.168 40.590 40.800 -0.070 0.000 1.001 238 D HN 1.111 nan 8.370 nan 0.000 0.499 239 R N -1.273 119.140 120.500 -0.145 0.000 3.205 239 R HA -0.223 4.116 4.340 -0.002 0.000 0.425 239 R C -0.383 175.800 176.300 -0.195 0.000 0.465 239 R CA 1.617 57.643 56.100 -0.124 0.000 1.455 239 R CB -2.933 27.314 30.300 -0.087 0.000 1.999 239 R HN 0.324 nan 8.270 nan 0.000 0.317 240 T N -1.313 113.089 114.554 -0.253 0.000 2.862 240 T HA 0.709 5.058 4.350 -0.002 0.000 0.276 240 T C 0.063 174.331 174.700 -0.721 0.000 0.974 240 T CA -0.423 61.528 62.100 -0.249 0.000 0.966 240 T CB 0.939 69.750 68.868 -0.095 0.000 1.072 240 T HN 0.202 nan 8.240 nan 0.000 0.538 241 F N -0.459 119.226 119.950 -0.442 0.000 2.631 241 F HA 0.604 5.130 4.527 -0.002 0.000 0.328 241 F C 0.334 175.635 175.800 -0.833 0.000 1.067 241 F CA -1.026 56.593 58.000 -0.637 0.000 0.969 241 F CB 2.352 40.914 39.000 -0.730 0.000 1.332 241 F HN 0.567 nan 8.300 nan 0.000 0.490 242 Q N 1.071 120.774 119.800 -0.162 0.000 2.389 242 Q HA 0.627 4.966 4.340 -0.002 0.000 0.277 242 Q C -1.427 174.785 176.000 0.353 0.000 1.082 242 Q CA -1.267 54.653 55.803 0.195 0.000 0.810 242 Q CB 3.803 32.696 28.738 0.257 0.000 1.374 242 Q HN 0.526 nan 8.270 nan 0.000 0.422 243 K N 1.561 122.236 120.400 0.460 0.000 2.568 243 K HA 0.508 4.827 4.320 -0.002 0.000 0.273 243 K C -1.967 174.709 176.600 0.126 0.000 0.951 243 K CA -0.606 55.800 56.287 0.199 0.000 0.854 243 K CB 1.999 34.632 32.500 0.222 0.000 1.424 243 K HN 0.763 nan 8.250 nan 0.000 0.427 244 W N 0.785 121.960 121.300 -0.208 0.000 3.083 244 W HA 0.814 5.473 4.660 -0.001 0.000 0.333 244 W C -1.918 174.453 176.519 -0.247 0.000 1.217 244 W CA -1.100 55.992 57.345 -0.422 0.000 1.170 244 W CB 1.344 30.167 29.460 -1.062 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.370 124.379 122.820 0.315 0.000 2.393 245 A HA 0.890 5.209 4.320 -0.002 0.000 0.306 245 A C -1.344 176.585 177.584 0.575 0.000 1.050 245 A CA -0.514 51.746 52.037 0.372 0.000 0.724 245 A CB 1.375 20.500 19.000 0.209 0.000 1.248 245 A HN 1.298 nan 8.150 nan 0.000 0.424 246 A N 0.880 123.986 122.820 0.478 0.000 2.454 246 A HA 0.880 5.199 4.320 -0.002 0.000 0.302 246 A C -1.123 176.417 177.584 -0.072 0.000 1.079 246 A CA -0.635 51.505 52.037 0.172 0.000 0.731 246 A CB 1.726 20.727 19.000 0.001 0.000 1.299 246 A HN 2.113 nan 8.150 nan 0.000 0.413 247 V N 1.639 121.287 119.914 -0.443 0.000 2.971 247 V HA 0.619 4.738 4.120 -0.002 0.000 0.309 247 V C -1.232 174.545 176.094 -0.528 0.000 1.130 247 V CA -0.477 61.528 62.300 -0.491 0.000 0.964 247 V CB 2.247 33.655 31.823 -0.691 0.000 1.029 247 V HN 0.857 nan 8.190 nan 0.000 0.427 248 V N 6.581 126.271 119.914 -0.372 0.000 2.407 248 V HA 0.616 4.735 4.120 -0.002 0.000 0.278 248 V C 0.015 175.889 176.094 -0.365 0.000 1.037 248 V CA -0.081 62.010 62.300 -0.349 0.000 0.900 248 V CB 1.411 33.101 31.823 -0.222 0.000 0.983 248 V HN 0.918 nan 8.190 nan 0.000 0.459 249 V N 3.615 123.269 119.914 -0.433 0.000 2.960 249 V HA 0.764 4.883 4.120 -0.002 0.000 0.315 249 V C -2.864 173.133 176.094 -0.161 0.000 1.087 249 V CA -3.063 59.006 62.300 -0.386 0.000 0.982 249 V CB 2.059 33.395 31.823 -0.811 0.000 1.039 249 V HN 0.644 nan 8.190 nan 0.000 0.437 250 P HA 0.250 nan 4.420 nan 0.000 0.271 250 P C -0.120 177.206 177.300 0.044 0.000 1.220 250 P CA 0.325 63.454 63.100 0.049 0.000 0.768 250 P CB 0.522 32.285 31.700 0.104 0.000 0.848 251 S N 2.398 118.122 115.700 0.040 0.000 2.552 251 S HA 0.318 4.787 4.470 -0.002 0.000 0.289 251 S C 1.629 176.290 174.600 0.101 0.000 1.304 251 S CA 1.120 59.359 58.200 0.066 0.000 1.063 251 S CB -0.416 62.821 63.200 0.062 0.000 0.848 251 S HN 0.905 nan 8.310 nan 0.000 0.499 252 G N 2.702 111.580 108.800 0.130 0.000 2.195 252 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.246 252 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.246 252 G C 0.314 175.302 174.900 0.145 0.000 0.984 252 G CA 0.295 45.474 45.100 0.131 0.000 0.633 252 G HN 0.687 nan 8.290 nan 0.000 0.525 253 E N -0.011 120.288 120.200 0.165 0.000 2.501 253 E HA 0.233 4.582 4.350 -0.002 0.000 0.201 253 E C 1.606 178.389 176.600 0.304 0.000 1.016 253 E CA 0.086 56.610 56.400 0.207 0.000 0.920 253 E CB 0.196 30.029 29.700 0.222 0.000 1.023 253 E HN 0.513 nan 8.360 nan 0.000 0.474 254 E N 1.004 121.372 120.200 0.280 0.000 2.171 254 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 254 E C 1.644 178.487 176.600 0.405 0.000 0.997 254 E CA 1.001 57.602 56.400 0.335 0.000 0.810 254 E CB 0.062 30.024 29.700 0.436 0.000 0.738 254 E HN 0.113 nan 8.360 nan 0.000 0.467 255 Q N -0.132 119.855 119.800 0.311 0.000 2.472 255 Q HA 0.016 4.355 4.340 -0.002 0.000 0.208 255 Q C 1.393 177.520 176.000 0.212 0.000 0.958 255 Q CA 0.558 56.509 55.803 0.247 0.000 0.932 255 Q CB 0.110 28.943 28.738 0.159 0.000 1.007 255 Q HN 0.299 nan 8.270 nan 0.000 0.508 256 R N -0.791 119.834 120.500 0.209 0.000 2.299 256 R HA 0.030 4.369 4.340 -0.002 0.000 0.197 256 R C -0.134 176.154 176.300 -0.019 0.000 0.971 256 R CA 0.237 56.371 56.100 0.057 0.000 1.030 256 R CB 0.294 30.565 30.300 -0.048 0.000 0.932 256 R HN 0.119 nan 8.270 nan 0.000 0.477 257 Y N 0.225 120.639 120.300 0.190 0.000 2.341 257 Y HA 0.230 4.779 4.550 -0.002 0.000 0.337 257 Y C 0.419 176.581 175.900 0.437 0.000 1.014 257 Y CA -0.728 57.546 58.100 0.290 0.000 1.111 257 Y CB 1.913 40.463 38.460 0.150 0.000 1.194 257 Y HN -0.130 nan 8.280 nan 0.000 0.462 258 T N -0.567 114.338 114.554 0.584 0.000 2.861 258 T HA 0.433 4.782 4.350 -0.002 0.000 0.287 258 T C -0.929 173.758 174.700 -0.022 0.000 1.003 258 T CA -0.839 61.417 62.100 0.260 0.000 0.977 258 T CB 1.007 69.928 68.868 0.087 0.000 0.996 258 T HN 0.762 nan 8.240 nan 0.000 0.448 259 c N 4.531 122.774 118.600 -0.596 0.000 2.330 259 c HA 0.595 5.164 4.570 -0.002 0.000 0.344 259 c C -0.361 173.294 174.090 -0.725 0.000 1.273 259 c CA -0.301 55.452 56.329 -0.959 0.000 1.879 259 c CB -0.861 40.899 42.510 -1.249 0.000 2.376 259 c HN 0.987 nan 8.230 nan 0.000 0.534 260 H N 4.164 123.064 119.070 -0.282 0.000 2.529 260 H HA 0.554 5.109 4.556 -0.002 0.000 0.348 260 H C -0.893 174.345 175.328 -0.151 0.000 1.079 260 H CA -0.316 55.641 56.048 -0.152 0.000 1.198 260 H CB 1.884 31.592 29.762 -0.091 0.000 1.521 260 H HN 0.512 nan 8.280 nan 0.000 0.514 261 V N 3.908 123.801 119.914 -0.034 0.000 2.531 261 V HA 0.233 4.352 4.120 -0.002 0.000 0.301 261 V C -0.236 175.844 176.094 -0.023 0.000 1.034 261 V CA -0.801 61.462 62.300 -0.062 0.000 0.865 261 V CB 2.070 33.838 31.823 -0.092 0.000 0.995 261 V HN 0.699 nan 8.190 nan 0.000 0.424 262 Q N 3.024 122.806 119.800 -0.030 0.000 2.333 262 Q HA 0.687 5.026 4.340 -0.002 0.000 0.267 262 Q C -1.314 174.692 176.000 0.010 0.000 1.012 262 Q CA -0.704 55.092 55.803 -0.012 0.000 0.824 262 Q CB 2.928 31.651 28.738 -0.026 0.000 1.290 262 Q HN 0.890 nan 8.270 nan 0.000 0.449 263 H N -0.182 118.837 119.070 -0.086 0.000 3.079 263 H HA 0.041 4.596 4.556 -0.002 0.000 0.356 263 H C 0.078 175.385 175.328 -0.036 0.000 1.221 263 H CA -0.308 55.687 56.048 -0.090 0.000 1.185 263 H CB 1.592 31.276 29.762 -0.131 0.000 1.882 263 H HN 0.752 nan 8.280 nan 0.000 0.543 264 E N 2.403 122.269 120.200 -0.557 0.000 2.171 264 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 264 E C 1.494 178.058 176.600 -0.060 0.000 0.997 264 E CA 1.497 57.730 56.400 -0.279 0.000 0.810 264 E CB -0.340 29.166 29.700 -0.323 0.000 0.738 264 E HN 0.817 nan 8.360 nan 0.000 0.467 265 G N 0.537 109.425 108.800 0.146 0.000 2.679 265 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.212 265 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.212 265 G C 0.555 175.574 174.900 0.199 0.000 1.137 265 G CA -0.066 45.210 45.100 0.292 0.000 0.787 265 G HN 0.093 nan 8.290 nan 0.000 0.534 266 L N 1.279 122.598 121.223 0.160 0.000 2.272 266 L HA 0.277 4.616 4.340 -0.002 0.000 0.289 266 L C -1.005 175.898 176.870 0.056 0.000 1.032 266 L CA -1.897 53.001 54.840 0.097 0.000 0.810 266 L CB 2.095 44.206 42.059 0.085 0.000 1.205 266 L HN -0.065 nan 8.230 nan 0.000 0.422 267 P HA -0.120 nan 4.420 nan 0.000 0.215 267 P C -0.269 177.046 177.300 0.024 0.000 1.157 267 P CA 1.262 64.381 63.100 0.031 0.000 0.863 267 P CB 0.097 31.816 31.700 0.031 0.000 0.787 268 K N -0.083 120.334 120.400 0.027 0.000 2.292 268 K HA 0.502 4.821 4.320 -0.002 0.000 0.257 268 K C -3.042 173.574 176.600 0.027 0.000 0.940 268 K CA -2.766 53.536 56.287 0.024 0.000 0.811 268 K CB 1.203 33.717 32.500 0.023 0.000 1.120 268 K HN -0.145 nan 8.250 nan 0.000 0.428 269 P HA 0.085 nan 4.420 nan 0.000 0.267 269 P C -0.532 176.785 177.300 0.028 0.000 1.200 269 P CA -0.135 62.982 63.100 0.028 0.000 0.772 269 P CB 0.435 32.155 31.700 0.033 0.000 0.855 270 L N 1.568 122.798 121.223 0.012 0.000 2.322 270 L HA 0.460 4.799 4.340 -0.002 0.000 0.279 270 L C 0.462 177.299 176.870 -0.055 0.000 1.036 270 L CA -0.309 54.523 54.840 -0.013 0.000 0.807 270 L CB 1.374 43.418 42.059 -0.025 0.000 1.226 270 L HN 0.262 nan 8.230 nan 0.000 0.433 271 T N 3.507 118.011 114.554 -0.084 0.000 2.792 271 T HA 0.691 5.040 4.350 -0.002 0.000 0.280 271 T C -0.522 174.081 174.700 -0.163 0.000 0.990 271 T CA -0.412 61.549 62.100 -0.230 0.000 0.960 271 T CB 1.362 70.149 68.868 -0.136 0.000 0.939 271 T HN 0.127 nan 8.240 nan 0.000 0.439 272 L N 2.799 123.894 121.223 -0.213 0.000 2.354 272 L HA 0.718 5.057 4.340 -0.002 0.000 0.264 272 L C 0.215 177.072 176.870 -0.023 0.000 1.008 272 L CA -0.735 54.054 54.840 -0.084 0.000 0.819 272 L CB 2.010 44.029 42.059 -0.066 0.000 1.339 272 L HN 0.451 nan 8.230 nan 0.000 0.420 273 R N -0.391 120.170 120.500 0.100 0.000 2.867 273 R HA 0.356 4.695 4.340 -0.002 0.000 0.268 273 R C -1.666 174.832 176.300 0.331 0.000 1.014 273 R CA -0.857 55.388 56.100 0.241 0.000 0.946 273 R CB 1.571 31.985 30.300 0.191 0.000 1.208 273 R HN 0.569 nan 8.270 nan 0.000 0.477 274 W N 2.553 123.988 121.300 0.225 0.000 2.264 274 W HA 0.038 4.697 4.660 -0.002 0.000 0.331 274 W C -0.597 175.985 176.519 0.105 0.000 1.364 274 W CA 0.127 57.579 57.345 0.179 0.000 1.253 274 W CB 0.642 30.212 29.460 0.183 0.000 1.215 274 W HN 0.277 nan 8.180 nan 0.000 0.561 275 E N 8.212 128.223 120.200 -0.314 0.000 2.121 275 E HA 0.242 4.591 4.350 -0.002 0.000 0.255 275 E C -1.841 174.266 176.600 -0.822 0.000 0.906 275 E CA -1.606 54.521 56.400 -0.455 0.000 0.745 275 E CB 0.527 30.134 29.700 -0.155 0.000 1.155 275 E HN 0.363 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.513 63.100 -0.979 0.000 0.800 276 P CB 0.000 30.895 31.700 -1.341 0.000 0.726