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 2hn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNVKAQ SQTDRVDLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HAAEQQRAYL EGRcVEWLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.705 174.900 -0.325 0.000 0.946 1 G CA 0.000 44.996 45.100 -0.174 0.000 0.502 2 S N 0.314 115.796 115.700 -0.363 0.000 2.632 2 S HA 0.760 5.228 4.470 -0.003 0.000 0.271 2 S C -0.343 173.915 174.600 -0.569 0.000 1.260 2 S CA -0.267 57.743 58.200 -0.317 0.000 1.010 2 S CB 1.133 64.234 63.200 -0.165 0.000 0.965 2 S HN 0.285 nan 8.310 nan 0.000 0.534 3 H N 0.276 119.345 119.070 -0.002 0.000 3.008 3 H HA 0.588 5.142 4.556 -0.003 0.000 0.354 3 H C -0.903 174.447 175.328 0.036 0.000 1.252 3 H CA -0.577 55.483 56.048 0.020 0.000 1.117 3 H CB 1.747 31.523 29.762 0.022 0.000 1.857 3 H HN 0.813 nan 8.280 nan 0.000 0.547 4 S N 0.941 116.766 115.700 0.208 0.000 2.564 4 S HA 0.655 5.123 4.470 -0.003 0.000 0.274 4 S C -0.703 174.015 174.600 0.197 0.000 1.124 4 S CA -0.938 57.361 58.200 0.164 0.000 0.869 4 S CB 2.789 66.053 63.200 0.107 0.000 1.105 4 S HN 0.588 nan 8.310 nan 0.000 0.472 5 M N 2.260 121.981 119.600 0.201 0.000 2.326 5 M HA 0.654 5.133 4.480 -0.003 0.000 0.306 5 M C -1.556 174.838 176.300 0.156 0.000 1.054 5 M CA -0.354 55.085 55.300 0.232 0.000 0.922 5 M CB 1.512 34.296 32.600 0.307 0.000 1.632 5 M HN 0.776 nan 8.290 nan 0.000 0.436 6 R N 3.482 124.016 120.500 0.057 0.000 2.651 6 R HA 0.458 4.796 4.340 -0.003 0.000 0.278 6 R C -2.143 173.915 176.300 -0.403 0.000 1.010 6 R CA -0.576 55.415 56.100 -0.181 0.000 0.896 6 R CB 1.940 32.093 30.300 -0.245 0.000 1.211 6 R HN 0.728 nan 8.270 nan 0.000 0.456 7 Y N 1.316 121.265 120.300 -0.586 0.000 2.429 7 Y HA 0.559 5.108 4.550 -0.003 0.000 0.342 7 Y C -0.257 175.066 175.900 -0.962 0.000 1.004 7 Y CA -0.650 57.071 58.100 -0.631 0.000 1.075 7 Y CB 1.775 39.737 38.460 -0.830 0.000 1.214 7 Y HN 0.367 nan 8.280 nan 0.000 0.455 8 F N 2.405 122.251 119.950 -0.174 0.000 2.518 8 F HA 0.501 5.025 4.527 -0.005 0.000 0.323 8 F C -1.291 174.509 175.800 -0.000 0.000 1.129 8 F CA -1.146 56.784 58.000 -0.117 0.000 0.920 8 F CB 1.190 40.200 39.000 0.015 0.000 1.160 8 F HN 0.262 nan 8.300 nan 0.000 0.440 9 Y N 0.778 121.206 120.300 0.214 0.000 2.376 9 Y HA 0.617 5.166 4.550 -0.002 0.000 0.340 9 Y C -0.099 175.866 175.900 0.108 0.000 0.965 9 Y CA -1.932 56.228 58.100 0.099 0.000 1.078 9 Y CB 2.140 40.744 38.460 0.239 0.000 1.193 9 Y HN 0.393 nan 8.280 nan 0.000 0.452 10 T N 1.744 116.387 114.554 0.148 0.000 2.840 10 T HA 0.416 4.764 4.350 -0.003 0.000 0.287 10 T C -0.656 174.130 174.700 0.143 0.000 0.991 10 T CA -0.810 61.372 62.100 0.137 0.000 0.964 10 T CB 1.308 70.224 68.868 0.080 0.000 0.954 10 T HN 0.483 nan 8.240 nan 0.000 0.438 11 S N 2.773 118.614 115.700 0.235 0.000 2.498 11 S HA 0.693 5.161 4.470 -0.003 0.000 0.317 11 S C -0.796 173.907 174.600 0.172 0.000 1.090 11 S CA -0.524 57.841 58.200 0.275 0.000 1.089 11 S CB 0.533 63.933 63.200 0.333 0.000 0.997 11 S HN 0.487 nan 8.310 nan 0.000 0.470 12 V N 5.229 125.226 119.914 0.137 0.000 2.443 12 V HA 0.456 4.574 4.120 -0.003 0.000 0.293 12 V C 0.278 176.420 176.094 0.080 0.000 1.021 12 V CA -0.868 61.483 62.300 0.085 0.000 0.848 12 V CB 1.495 33.347 31.823 0.048 0.000 0.998 12 V HN 1.006 nan 8.190 nan 0.000 0.424 13 S N 5.208 120.958 115.700 0.084 0.000 2.585 13 S HA 0.516 4.984 4.470 -0.003 0.000 0.273 13 S C 0.042 174.668 174.600 0.044 0.000 1.339 13 S CA -0.628 57.619 58.200 0.077 0.000 1.028 13 S CB 0.589 63.855 63.200 0.111 0.000 0.906 13 S HN 0.763 nan 8.310 nan 0.000 0.528 14 R N 1.442 121.966 120.500 0.039 0.000 2.639 14 R HA 0.283 4.621 4.340 -0.003 0.000 0.273 14 R C -2.651 173.662 176.300 0.023 0.000 1.732 14 R CA -1.619 54.494 56.100 0.022 0.000 1.586 14 R CB 0.637 30.949 30.300 0.020 0.000 1.263 14 R HN 0.414 nan 8.270 nan 0.000 0.615 15 P HA -0.153 nan 4.420 nan 0.000 0.219 15 P C 1.531 178.841 177.300 0.016 0.000 1.146 15 P CA 1.315 64.430 63.100 0.026 0.000 0.808 15 P CB 0.264 31.983 31.700 0.032 0.000 0.779 16 G N -1.026 107.780 108.800 0.010 0.000 2.450 16 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.220 16 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.220 16 G C 0.707 175.611 174.900 0.007 0.000 1.130 16 G CA 0.285 45.389 45.100 0.007 0.000 0.760 16 G HN 0.348 nan 8.290 nan 0.000 0.557 17 R N -2.290 118.215 120.500 0.009 0.000 3.329 17 R HA 0.451 4.789 4.340 -0.003 0.000 0.251 17 R C -0.010 176.298 176.300 0.013 0.000 1.023 17 R CA 0.143 56.248 56.100 0.010 0.000 1.009 17 R CB -0.011 30.293 30.300 0.006 0.000 1.250 17 R HN 1.148 nan 8.270 nan 0.000 0.518 18 G N 2.217 111.025 108.800 0.013 0.000 2.782 18 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.228 18 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.228 18 G C -0.719 174.193 174.900 0.021 0.000 1.372 18 G CA -0.080 45.029 45.100 0.015 0.000 0.862 18 G HN 0.707 nan 8.290 nan 0.000 0.547 19 E N 1.063 121.277 120.200 0.024 0.000 2.392 19 E HA 0.328 4.676 4.350 -0.003 0.000 0.256 19 E C -1.939 174.690 176.600 0.049 0.000 1.145 19 E CA -0.989 55.429 56.400 0.030 0.000 0.929 19 E CB 0.310 30.025 29.700 0.026 0.000 0.998 19 E HN 0.315 nan 8.360 nan 0.000 0.442 20 P HA -0.023 nan 4.420 nan 0.000 0.268 20 P C -0.745 176.629 177.300 0.123 0.000 1.208 20 P CA 0.010 63.164 63.100 0.090 0.000 0.777 20 P CB 0.466 32.231 31.700 0.108 0.000 0.875 21 R N 2.592 123.162 120.500 0.117 0.000 2.316 21 R HA 0.362 4.700 4.340 -0.003 0.000 0.314 21 R C -1.417 175.012 176.300 0.216 0.000 1.069 21 R CA 0.056 56.234 56.100 0.131 0.000 0.959 21 R CB -0.899 29.444 30.300 0.073 0.000 0.987 21 R HN 0.364 nan 8.270 nan 0.000 0.446 22 F N 6.133 126.134 119.950 0.084 0.000 2.493 22 F HA 0.584 5.110 4.527 -0.003 0.000 0.329 22 F C -1.208 174.687 175.800 0.158 0.000 1.126 22 F CA -1.058 57.017 58.000 0.124 0.000 0.937 22 F CB 1.016 40.098 39.000 0.136 0.000 1.146 22 F HN 0.441 nan 8.300 nan 0.000 0.442 23 I N 5.853 126.134 120.570 -0.481 0.000 2.478 23 I HA 0.641 4.809 4.170 -0.003 0.000 0.287 23 I C -0.841 175.016 176.117 -0.434 0.000 1.042 23 I CA -0.817 60.282 61.300 -0.336 0.000 1.067 23 I CB 1.882 39.812 38.000 -0.116 0.000 1.233 23 I HN 0.769 nan 8.210 nan 0.000 0.431 24 A N 6.349 129.020 122.820 -0.249 0.000 2.342 24 A HA 0.918 5.236 4.320 -0.003 0.000 0.323 24 A C -0.749 176.941 177.584 0.178 0.000 1.125 24 A CA -0.583 51.501 52.037 0.078 0.000 0.785 24 A CB 1.640 20.763 19.000 0.206 0.000 1.221 24 A HN 0.612 nan 8.150 nan 0.000 0.463 25 V N -0.451 119.615 119.914 0.253 0.000 2.841 25 V HA 0.978 5.096 4.120 -0.003 0.000 0.310 25 V C 0.022 176.225 176.094 0.181 0.000 1.090 25 V CA -0.114 62.276 62.300 0.150 0.000 0.930 25 V CB 1.470 33.362 31.823 0.114 0.000 1.014 25 V HN 1.478 nan 8.190 nan 0.000 0.425 26 G N 1.951 110.650 108.800 -0.168 0.000 2.452 26 G HA2 0.727 4.685 3.960 -0.003 0.000 0.324 26 G HA3 0.727 4.685 3.960 -0.003 0.000 0.324 26 G C -1.953 172.738 174.900 -0.349 0.000 1.214 26 G CA -0.721 44.069 45.100 -0.517 0.000 0.947 26 G HN 0.720 nan 8.290 nan 0.000 0.478 27 Y N 0.265 120.630 120.300 0.110 0.000 2.477 27 Y HA 0.502 5.053 4.550 0.000 0.000 0.347 27 Y C -0.150 176.025 175.900 0.459 0.000 0.981 27 Y CA -0.856 57.480 58.100 0.393 0.000 1.033 27 Y CB 2.982 41.631 38.460 0.315 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.455 28 V N 4.408 124.675 119.914 0.588 0.000 2.357 28 V HA 0.252 4.370 4.120 -0.003 0.000 0.284 28 V C -0.206 176.126 176.094 0.397 0.000 1.018 28 V CA -0.676 61.840 62.300 0.359 0.000 0.841 28 V CB 0.761 32.678 31.823 0.156 0.000 0.991 28 V HN 0.987 nan 8.190 nan 0.000 0.437 29 D N 3.451 124.043 120.400 0.321 0.000 3.608 29 D HA -0.244 4.394 4.640 -0.003 0.000 0.152 29 D C 0.506 176.990 176.300 0.307 0.000 0.971 29 D CA 1.740 55.899 54.000 0.265 0.000 1.072 29 D CB -0.288 40.686 40.800 0.289 0.000 0.507 29 D HN 0.683 nan 8.370 nan 0.000 0.520 30 D N 0.663 121.269 120.400 0.343 0.000 2.395 30 D HA 0.136 4.774 4.640 -0.003 0.000 0.226 30 D C -0.291 176.449 176.300 0.733 0.000 1.146 30 D CA 0.421 54.668 54.000 0.412 0.000 0.830 30 D CB 0.186 41.099 40.800 0.189 0.000 0.958 30 D HN 0.048 nan 8.370 nan 0.000 0.501 31 T N 1.030 116.016 114.554 0.719 0.000 2.772 31 T HA 0.149 4.497 4.350 -0.003 0.000 0.288 31 T C 0.067 175.009 174.700 0.402 0.000 0.994 31 T CA -0.513 61.924 62.100 0.562 0.000 0.951 31 T CB 2.257 71.432 68.868 0.511 0.000 0.933 31 T HN -0.022 nan 8.240 nan 0.000 0.447 32 Q N 2.723 122.533 119.800 0.017 0.000 2.332 32 Q HA 0.256 4.594 4.340 -0.003 0.000 0.263 32 Q C -0.124 175.821 176.000 -0.091 0.000 0.979 32 Q CA 0.039 55.558 55.803 -0.473 0.000 0.885 32 Q CB 0.344 28.698 28.738 -0.639 0.000 1.218 32 Q HN 0.862 nan 8.270 nan 0.000 0.405 33 F N 2.032 121.809 119.950 -0.287 0.000 2.834 33 F HA 0.315 4.839 4.527 -0.004 0.000 0.332 33 F C -0.512 175.163 175.800 -0.208 0.000 1.056 33 F CA -0.489 57.295 58.000 -0.360 0.000 1.178 33 F CB 0.529 39.196 39.000 -0.554 0.000 1.037 33 F HN 0.204 nan 8.300 nan 0.000 0.580 34 V N 0.632 120.161 119.914 -0.641 0.000 3.159 34 V HA 0.892 5.010 4.120 -0.003 0.000 0.308 34 V C -1.011 174.981 176.094 -0.169 0.000 1.190 34 V CA -1.203 60.921 62.300 -0.292 0.000 1.037 34 V CB 1.937 33.631 31.823 -0.215 0.000 1.060 34 V HN 0.556 nan 8.190 nan 0.000 0.437 35 R N 1.476 121.972 120.500 -0.007 0.000 2.739 35 R HA 0.847 5.185 4.340 -0.003 0.000 0.271 35 R C -2.038 174.362 176.300 0.166 0.000 1.010 35 R CA -0.613 55.512 56.100 0.041 0.000 0.897 35 R CB 1.886 32.167 30.300 -0.030 0.000 1.236 35 R HN 0.935 nan 8.270 nan 0.000 0.466 36 F N 1.317 121.279 119.950 0.019 0.000 2.561 36 F HA 0.503 5.028 4.527 -0.004 0.000 0.313 36 F C -1.596 174.206 175.800 0.003 0.000 1.126 36 F CA -0.661 57.366 58.000 0.044 0.000 0.918 36 F CB 2.363 41.436 39.000 0.121 0.000 1.199 36 F HN 0.716 nan 8.300 nan 0.000 0.444 37 D N 2.726 122.773 120.400 -0.587 0.000 2.593 37 D HA 0.190 4.828 4.640 -0.003 0.000 0.251 37 D C 0.573 176.530 176.300 -0.572 0.000 1.140 37 D CA -0.095 53.677 54.000 -0.380 0.000 0.855 37 D CB 2.181 42.846 40.800 -0.224 0.000 1.267 37 D HN 0.558 nan 8.370 nan 0.000 0.532 38 S N 2.467 118.070 115.700 -0.161 0.000 2.440 38 S HA -0.167 4.301 4.470 -0.003 0.000 0.238 38 S C 0.827 175.384 174.600 -0.073 0.000 1.010 38 S CA 0.869 59.067 58.200 -0.004 0.000 0.972 38 S CB 0.087 63.451 63.200 0.274 0.000 0.774 38 S HN 0.393 nan 8.310 nan 0.000 0.501 39 D N 1.576 121.921 120.400 -0.091 0.000 2.349 39 D HA 0.497 5.135 4.640 -0.003 0.000 0.214 39 D C 0.714 176.952 176.300 -0.102 0.000 1.063 39 D CA 0.356 54.315 54.000 -0.069 0.000 0.847 39 D CB 0.381 41.157 40.800 -0.039 0.000 0.933 39 D HN 0.579 nan 8.370 nan 0.000 0.513 40 A N 0.245 122.962 122.820 -0.171 0.000 2.272 40 A HA 0.625 4.943 4.320 -0.003 0.000 0.275 40 A C 1.464 178.968 177.584 -0.134 0.000 1.096 40 A CA 0.189 52.132 52.037 -0.156 0.000 0.822 40 A CB 0.675 19.556 19.000 -0.197 0.000 1.088 40 A HN 0.112 nan 8.150 nan 0.000 0.495 41 A N -0.003 122.756 122.820 -0.102 0.000 2.016 41 A HA 0.048 4.366 4.320 -0.003 0.000 0.217 41 A C 2.309 179.853 177.584 -0.066 0.000 1.162 41 A CA 1.891 53.885 52.037 -0.072 0.000 0.662 41 A CB -0.948 18.017 19.000 -0.058 0.000 0.812 41 A HN 1.545 nan 8.150 nan 0.000 0.450 42 S N -1.577 114.072 115.700 -0.085 0.000 2.402 42 S HA -0.160 4.309 4.470 -0.003 0.000 0.229 42 S C 0.934 175.526 174.600 -0.013 0.000 1.021 42 S CA 1.128 59.295 58.200 -0.055 0.000 0.974 42 S CB -0.283 62.875 63.200 -0.070 0.000 0.800 42 S HN 0.511 nan 8.310 nan 0.000 0.484 43 Q N 0.344 120.122 119.800 -0.036 0.000 2.481 43 Q HA -0.130 4.208 4.340 -0.003 0.000 0.272 43 Q C -0.769 175.411 176.000 0.300 0.000 1.157 43 Q CA 0.972 56.838 55.803 0.105 0.000 0.935 43 Q CB -1.313 27.494 28.738 0.114 0.000 1.338 43 Q HN 0.672 nan 8.270 nan 0.000 0.494 44 R N -0.314 120.321 120.500 0.225 0.000 2.750 44 R HA 0.514 4.852 4.340 -0.003 0.000 0.281 44 R C 0.258 176.795 176.300 0.394 0.000 0.972 44 R CA -1.342 54.926 56.100 0.279 0.000 0.912 44 R CB 0.881 31.247 30.300 0.111 0.000 1.187 44 R HN 0.128 nan 8.270 nan 0.000 0.464 45 M N 1.913 121.773 119.600 0.432 0.000 2.260 45 M HA 0.019 4.497 4.480 -0.003 0.000 0.348 45 M C -0.471 175.996 176.300 0.278 0.000 1.342 45 M CA 1.245 56.801 55.300 0.426 0.000 1.040 45 M CB 0.245 33.091 32.600 0.410 0.000 1.810 45 M HN 0.382 nan 8.290 nan 0.000 0.453 46 E N 6.469 126.760 120.200 0.152 0.000 2.238 46 E HA 0.515 4.864 4.350 -0.003 0.000 0.267 46 E C -2.535 174.025 176.600 -0.067 0.000 0.887 46 E CA -2.144 54.188 56.400 -0.114 0.000 0.769 46 E CB 1.223 30.856 29.700 -0.112 0.000 1.187 46 E HN 0.462 nan 8.360 nan 0.000 0.416 47 P HA 0.131 nan 4.420 nan 0.000 0.275 47 P C -0.254 176.985 177.300 -0.101 0.000 1.227 47 P CA -0.318 62.757 63.100 -0.041 0.000 0.781 47 P CB 0.931 32.562 31.700 -0.116 0.000 0.906 48 R N 0.680 121.108 120.500 -0.120 0.000 2.566 48 R HA 0.500 4.838 4.340 -0.003 0.000 0.388 48 R C -0.130 176.053 176.300 -0.196 0.000 0.989 48 R CA -0.277 55.733 56.100 -0.150 0.000 1.164 48 R CB 0.780 30.988 30.300 -0.152 0.000 1.459 48 R HN 0.551 nan 8.270 nan 0.000 0.553 49 A N 0.892 123.528 122.820 -0.306 0.000 2.455 49 A HA 0.614 4.932 4.320 -0.003 0.000 0.300 49 A C -2.288 175.012 177.584 -0.472 0.000 1.040 49 A CA -1.252 50.491 52.037 -0.490 0.000 0.697 49 A CB 1.989 20.368 19.000 -1.035 0.000 1.265 49 A HN -0.184 nan 8.150 nan 0.000 0.407 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.291 178.556 177.300 -0.059 0.000 1.148 50 P CA 1.423 64.457 63.100 -0.110 0.000 0.822 50 P CB -0.009 31.691 31.700 -0.000 0.000 0.784 51 W N -1.446 119.879 121.300 0.041 0.000 2.678 51 W HA 0.130 4.787 4.660 -0.004 0.000 0.256 51 W C 1.164 177.712 176.519 0.048 0.000 1.280 51 W CA -0.052 57.313 57.345 0.033 0.000 1.345 51 W CB -1.235 28.228 29.460 0.004 0.000 1.118 51 W HN -0.079 nan 8.180 nan 0.000 0.629 52 I N 1.701 122.174 120.570 -0.162 0.000 3.419 52 I HA -0.043 4.125 4.170 -0.003 0.000 0.286 52 I C 2.105 178.345 176.117 0.204 0.000 1.268 52 I CA 0.945 62.247 61.300 0.003 0.000 1.414 52 I CB -0.282 37.653 38.000 -0.108 0.000 1.074 52 I HN -0.133 nan 8.210 nan 0.000 0.457 53 E N 0.271 120.563 120.200 0.154 0.000 2.265 53 E HA -0.260 4.089 4.350 -0.003 0.000 0.196 53 E C 1.828 178.573 176.600 0.241 0.000 0.996 53 E CA 1.063 57.589 56.400 0.210 0.000 0.832 53 E CB -0.122 29.618 29.700 0.066 0.000 0.756 53 E HN 0.692 nan 8.360 nan 0.000 0.491 54 Q N 0.993 120.906 119.800 0.188 0.000 2.436 54 Q HA -0.039 4.299 4.340 -0.003 0.000 0.209 54 Q C 0.165 176.269 176.000 0.173 0.000 0.965 54 Q CA 0.532 56.435 55.803 0.166 0.000 0.910 54 Q CB 0.010 28.829 28.738 0.135 0.000 0.980 54 Q HN 0.080 nan 8.270 nan 0.000 0.491 55 E N 1.767 122.054 120.200 0.146 0.000 2.415 55 E HA 0.160 4.508 4.350 -0.003 0.000 0.262 55 E C 0.263 176.999 176.600 0.226 0.000 1.038 55 E CA 0.563 56.971 56.400 0.012 0.000 0.921 55 E CB 0.611 29.935 29.700 -0.627 0.000 0.950 55 E HN 0.358 nan 8.360 nan 0.000 0.438 56 G N 2.033 110.957 108.800 0.207 0.000 2.580 56 G HA2 0.188 4.147 3.960 -0.003 0.000 0.278 56 G HA3 0.188 4.147 3.960 -0.003 0.000 0.278 56 G C -1.671 173.448 174.900 0.365 0.000 1.212 56 G CA -0.986 44.275 45.100 0.268 0.000 0.939 56 G HN 0.271 nan 8.290 nan 0.000 0.513 57 P HA -0.115 nan 4.420 nan 0.000 0.216 57 P C 1.828 179.292 177.300 0.274 0.000 1.150 57 P CA 1.432 64.733 63.100 0.335 0.000 0.837 57 P CB 0.158 31.982 31.700 0.206 0.000 0.786 58 E N -0.138 120.184 120.200 0.203 0.000 2.085 58 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 58 E C 2.100 178.773 176.600 0.122 0.000 0.994 58 E CA 1.571 58.059 56.400 0.147 0.000 0.801 58 E CB -1.731 28.050 29.700 0.135 0.000 0.743 58 E HN 0.327 nan 8.360 nan 0.000 0.453 59 Y N 0.528 120.818 120.300 -0.016 0.000 2.114 59 Y HA -0.206 4.342 4.550 -0.004 0.000 0.284 59 Y C 2.153 177.901 175.900 -0.254 0.000 1.143 59 Y CA 2.299 60.273 58.100 -0.209 0.000 1.135 59 Y CB -0.674 37.565 38.460 -0.368 0.000 0.980 59 Y HN -0.000 nan 8.280 nan 0.000 0.499 60 W N 0.750 122.160 121.300 0.184 0.000 2.374 60 W HA -0.151 4.506 4.660 -0.004 0.000 0.288 60 W C 2.123 178.630 176.519 -0.020 0.000 1.218 60 W CA 0.948 58.336 57.345 0.072 0.000 1.245 60 W CB -0.365 29.187 29.460 0.153 0.000 1.126 60 W HN 0.080 nan 8.180 nan 0.000 0.545 61 D N -0.235 120.273 120.400 0.181 0.000 2.097 61 D HA -0.230 4.408 4.640 -0.003 0.000 0.195 61 D C 1.982 178.276 176.300 -0.009 0.000 0.989 61 D CA 1.549 55.603 54.000 0.091 0.000 0.827 61 D CB -0.722 40.127 40.800 0.082 0.000 0.966 61 D HN 0.271 nan 8.370 nan 0.000 0.456 62 Q N 0.327 120.079 119.800 -0.081 0.000 2.050 62 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 62 Q C 1.731 177.602 176.000 -0.214 0.000 0.980 62 Q CA 1.171 56.884 55.803 -0.150 0.000 0.840 62 Q CB 0.197 28.824 28.738 -0.186 0.000 0.898 62 Q HN 0.073 nan 8.270 nan 0.000 0.424 63 E N -0.091 119.920 120.200 -0.314 0.000 2.110 63 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 63 E C 2.062 178.575 176.600 -0.145 0.000 0.988 63 E CA 1.636 57.862 56.400 -0.291 0.000 0.804 63 E CB -0.445 29.017 29.700 -0.396 0.000 0.745 63 E HN 0.397 nan 8.360 nan 0.000 0.458 64 T N 0.974 115.500 114.554 -0.048 0.000 2.737 64 T HA -0.111 4.237 4.350 -0.003 0.000 0.265 64 T C 2.000 176.621 174.700 -0.132 0.000 1.038 64 T CA 1.142 63.221 62.100 -0.036 0.000 1.144 64 T CB -0.088 68.828 68.868 0.079 0.000 0.866 64 T HN 0.107 nan 8.240 nan 0.000 0.434 65 R N 0.890 121.327 120.500 -0.105 0.000 2.083 65 R HA -0.086 4.252 4.340 -0.003 0.000 0.237 65 R C 2.346 178.539 176.300 -0.179 0.000 1.137 65 R CA 1.490 57.516 56.100 -0.124 0.000 0.951 65 R CB -0.159 30.085 30.300 -0.092 0.000 0.851 65 R HN 0.283 nan 8.270 nan 0.000 0.434 66 N N -0.219 118.365 118.700 -0.192 0.000 2.188 66 N HA -0.127 4.611 4.740 -0.003 0.000 0.184 66 N C 1.615 176.963 175.510 -0.269 0.000 1.018 66 N CA 0.820 53.743 53.050 -0.211 0.000 0.858 66 N CB -0.245 38.120 38.487 -0.204 0.000 0.989 66 N HN 0.051 nan 8.380 nan 0.000 0.426 67 V N 1.172 120.900 119.914 -0.311 0.000 2.591 67 V HA -0.069 4.049 4.120 -0.003 0.000 0.249 67 V C 1.849 177.576 176.094 -0.612 0.000 1.053 67 V CA 1.354 63.408 62.300 -0.410 0.000 1.068 67 V CB -0.128 31.481 31.823 -0.358 0.000 0.689 67 V HN 0.209 nan 8.190 nan 0.000 0.462 68 K N 0.128 120.183 120.400 -0.576 0.000 2.097 68 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 68 K C 2.248 178.604 176.600 -0.408 0.000 1.050 68 K CA 1.335 57.317 56.287 -0.509 0.000 0.938 68 K CB -0.373 31.946 32.500 -0.302 0.000 0.718 68 K HN 0.525 nan 8.250 nan 0.000 0.442 69 A N 1.317 123.943 122.820 -0.323 0.000 1.908 69 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 69 A C 2.163 179.556 177.584 -0.317 0.000 1.181 69 A CA 1.765 53.645 52.037 -0.262 0.000 0.627 69 A CB -0.539 18.340 19.000 -0.202 0.000 0.818 69 A HN 0.255 nan 8.150 nan 0.000 0.445 70 Q N 0.828 120.390 119.800 -0.396 0.000 2.124 70 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 70 Q C 2.170 177.783 176.000 -0.645 0.000 0.977 70 Q CA 2.465 58.011 55.803 -0.428 0.000 0.850 70 Q CB -0.514 27.944 28.738 -0.467 0.000 0.901 70 Q HN 0.758 nan 8.270 nan 0.000 0.429 71 S N -0.722 114.344 115.700 -1.057 0.000 2.382 71 S HA -0.184 4.284 4.470 -0.003 0.000 0.228 71 S C 1.813 176.108 174.600 -0.507 0.000 1.027 71 S CA 1.027 58.488 58.200 -1.232 0.000 0.991 71 S CB -0.375 62.068 63.200 -1.261 0.000 0.823 71 S HN 0.377 nan 8.310 nan 0.000 0.469 72 Q N 0.985 120.568 119.800 -0.361 0.000 2.119 72 Q HA -0.009 4.329 4.340 -0.003 0.000 0.201 72 Q C 2.383 178.291 176.000 -0.154 0.000 0.972 72 Q CA 1.697 57.378 55.803 -0.203 0.000 0.847 72 Q CB -1.313 27.327 28.738 -0.163 0.000 0.903 72 Q HN 0.650 nan 8.270 nan 0.000 0.433 73 T N 1.863 116.316 114.554 -0.169 0.000 2.684 73 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 73 T C 1.195 175.859 174.700 -0.059 0.000 1.036 73 T CA 1.618 63.660 62.100 -0.096 0.000 1.148 73 T CB -0.199 68.618 68.868 -0.085 0.000 0.863 73 T HN 0.213 nan 8.240 nan 0.000 0.436 74 D N 0.416 120.769 120.400 -0.078 0.000 2.144 74 D HA -0.043 4.595 4.640 -0.003 0.000 0.200 74 D C 2.196 178.497 176.300 0.001 0.000 0.978 74 D CA 0.695 54.699 54.000 0.007 0.000 0.833 74 D CB -0.309 40.535 40.800 0.073 0.000 0.961 74 D HN 0.306 nan 8.370 nan 0.000 0.470 75 R N 0.726 121.202 120.500 -0.040 0.000 2.080 75 R HA -0.141 4.197 4.340 -0.003 0.000 0.236 75 R C 2.049 178.331 176.300 -0.029 0.000 1.137 75 R CA 1.320 57.406 56.100 -0.023 0.000 0.943 75 R CB -0.375 29.898 30.300 -0.046 0.000 0.846 75 R HN 0.026 nan 8.270 nan 0.000 0.431 76 V N 1.681 121.567 119.914 -0.047 0.000 2.295 76 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 76 V C 1.790 177.840 176.094 -0.074 0.000 1.049 76 V CA 2.183 64.450 62.300 -0.055 0.000 1.024 76 V CB -0.519 31.273 31.823 -0.052 0.000 0.648 76 V HN 0.402 nan 8.190 nan 0.000 0.447 77 D N -0.148 120.216 120.400 -0.061 0.000 2.178 77 D HA -0.096 4.542 4.640 -0.003 0.000 0.202 77 D C 2.143 178.360 176.300 -0.138 0.000 0.974 77 D CA 0.931 54.870 54.000 -0.102 0.000 0.841 77 D CB -0.198 40.574 40.800 -0.047 0.000 0.953 77 D HN 0.336 nan 8.370 nan 0.000 0.478 78 L N 0.625 121.820 121.223 -0.047 0.000 2.042 78 L HA -0.125 4.213 4.340 -0.003 0.000 0.210 78 L C 2.540 179.376 176.870 -0.058 0.000 1.076 78 L CA 1.549 56.393 54.840 0.008 0.000 0.749 78 L CB -0.581 41.531 42.059 0.088 0.000 0.893 78 L HN 0.098 nan 8.230 nan 0.000 0.432 79 G N -1.386 107.368 108.800 -0.077 0.000 2.402 79 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.216 79 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.216 79 G C 1.563 176.342 174.900 -0.201 0.000 1.162 79 G CA 1.177 46.217 45.100 -0.101 0.000 0.777 79 G HN 0.287 nan 8.290 nan 0.000 0.539 80 T N 1.284 115.666 114.554 -0.287 0.000 2.746 80 T HA -0.067 4.281 4.350 -0.003 0.000 0.267 80 T C 2.320 176.545 174.700 -0.791 0.000 1.039 80 T CA 0.888 62.675 62.100 -0.522 0.000 1.142 80 T CB -0.162 68.391 68.868 -0.527 0.000 0.866 80 T HN 0.052 nan 8.240 nan 0.000 0.444 81 L N 0.859 121.702 121.223 -0.633 0.000 2.093 81 L HA 0.112 4.450 4.340 -0.003 0.000 0.208 81 L C 2.531 179.209 176.870 -0.319 0.000 1.085 81 L CA 1.347 55.816 54.840 -0.618 0.000 0.755 81 L CB -0.692 40.850 42.059 -0.860 0.000 0.904 81 L HN 0.141 nan 8.230 nan 0.000 0.435 82 R N -0.384 119.977 120.500 -0.232 0.000 2.103 82 R HA -0.183 4.155 4.340 -0.003 0.000 0.242 82 R C 2.160 178.423 176.300 -0.061 0.000 1.142 82 R CA 1.681 57.718 56.100 -0.105 0.000 0.960 82 R CB -0.618 29.635 30.300 -0.079 0.000 0.858 82 R HN 0.434 nan 8.270 nan 0.000 0.439 83 G N -0.536 108.182 108.800 -0.137 0.000 2.394 83 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.215 83 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.215 83 G C 0.950 175.851 174.900 0.002 0.000 1.165 83 G CA 0.417 45.473 45.100 -0.074 0.000 0.784 83 G HN 0.289 nan 8.290 nan 0.000 0.535 84 Y N 0.072 120.269 120.300 -0.171 0.000 2.193 84 Y HA -0.085 4.463 4.550 -0.004 0.000 0.285 84 Y C 2.137 177.843 175.900 -0.324 0.000 1.166 84 Y CA 0.165 58.089 58.100 -0.292 0.000 1.181 84 Y CB -0.854 37.329 38.460 -0.461 0.000 0.976 84 Y HN 0.313 nan 8.280 nan 0.000 0.520 85 Y N -0.029 120.316 120.300 0.075 0.000 2.461 85 Y HA 0.110 4.659 4.550 -0.002 0.000 0.277 85 Y C 0.522 176.446 175.900 0.039 0.000 1.182 85 Y CA -0.392 57.742 58.100 0.056 0.000 1.276 85 Y CB -0.534 37.964 38.460 0.062 0.000 1.087 85 Y HN 0.089 nan 8.280 nan 0.000 0.519 86 N N 1.406 120.182 118.700 0.128 0.000 2.740 86 N HA -0.230 4.508 4.740 -0.003 0.000 0.248 86 N C -0.623 174.942 175.510 0.092 0.000 1.062 86 N CA 0.762 53.864 53.050 0.085 0.000 0.704 86 N CB -1.218 37.312 38.487 0.072 0.000 0.968 86 N HN 0.537 nan 8.380 nan 0.000 0.547 87 Q N -0.132 119.720 119.800 0.087 0.000 2.205 87 Q HA 0.465 4.803 4.340 -0.003 0.000 0.249 87 Q C 0.591 176.637 176.000 0.077 0.000 0.948 87 Q CA -0.615 55.239 55.803 0.085 0.000 0.895 87 Q CB 1.159 29.919 28.738 0.038 0.000 1.249 87 Q HN 0.386 nan 8.270 nan 0.000 0.458 88 S N 0.332 116.094 115.700 0.102 0.000 2.593 88 S HA 0.068 4.536 4.470 -0.003 0.000 0.269 88 S C 0.617 175.279 174.600 0.103 0.000 1.334 88 S CA -0.477 57.775 58.200 0.086 0.000 1.015 88 S CB 0.883 64.130 63.200 0.078 0.000 0.912 88 S HN 0.652 nan 8.310 nan 0.000 0.541 89 E N 0.353 120.596 120.200 0.071 0.000 2.478 89 E HA -0.085 4.263 4.350 -0.003 0.000 0.198 89 E C 0.300 176.943 176.600 0.072 0.000 1.046 89 E CA 0.479 56.919 56.400 0.067 0.000 0.870 89 E CB -0.051 29.674 29.700 0.040 0.000 0.818 89 E HN 0.647 nan 8.360 nan 0.000 0.527 90 D N -0.159 120.283 120.400 0.071 0.000 2.305 90 D HA 0.012 4.650 4.640 -0.003 0.000 0.206 90 D C 0.887 177.210 176.300 0.037 0.000 0.974 90 D CA 0.416 54.445 54.000 0.047 0.000 0.871 90 D CB 0.185 41.007 40.800 0.037 0.000 0.947 90 D HN 0.050 nan 8.370 nan 0.000 0.516 91 G N -0.332 108.505 108.800 0.063 0.000 2.461 91 G HA2 0.373 4.332 3.960 -0.003 0.000 0.329 91 G HA3 0.373 4.332 3.960 -0.003 0.000 0.329 91 G C -0.584 174.249 174.900 -0.111 0.000 1.170 91 G CA -0.337 44.737 45.100 -0.043 0.000 0.935 91 G HN 0.017 nan 8.290 nan 0.000 0.492 92 S N -0.276 115.271 115.700 -0.254 0.000 2.537 92 S HA 0.512 4.980 4.470 -0.003 0.000 0.275 92 S C -0.458 173.807 174.600 -0.558 0.000 1.272 92 S CA -0.667 57.389 58.200 -0.240 0.000 1.050 92 S CB 0.119 63.233 63.200 -0.143 0.000 0.961 92 S HN 0.553 nan 8.310 nan 0.000 0.496 93 H N 1.783 120.828 119.070 -0.041 0.000 2.894 93 H HA 0.470 5.024 4.556 -0.004 0.000 0.368 93 H C -0.798 174.471 175.328 -0.098 0.000 1.181 93 H CA -0.652 55.316 56.048 -0.132 0.000 1.146 93 H CB 1.952 31.655 29.762 -0.099 0.000 1.839 93 H HN 0.513 nan 8.280 nan 0.000 0.557 94 T N 2.331 116.837 114.554 -0.080 0.000 2.848 94 T HA 0.443 4.791 4.350 -0.003 0.000 0.285 94 T C 0.328 175.056 174.700 0.047 0.000 0.995 94 T CA -0.576 61.520 62.100 -0.007 0.000 0.970 94 T CB 1.105 69.952 68.868 -0.035 0.000 0.976 94 T HN 0.284 nan 8.240 nan 0.000 0.441 95 I N 2.994 123.661 120.570 0.163 0.000 2.377 95 I HA 0.399 4.567 4.170 -0.003 0.000 0.293 95 I C 0.012 176.257 176.117 0.212 0.000 0.987 95 I CA -0.688 60.739 61.300 0.211 0.000 1.185 95 I CB 1.697 39.827 38.000 0.218 0.000 1.341 95 I HN 0.445 nan 8.210 nan 0.000 0.455 96 Q N 6.092 126.024 119.800 0.219 0.000 2.365 96 Q HA 0.711 5.049 4.340 -0.003 0.000 0.269 96 Q C -1.284 174.884 176.000 0.279 0.000 1.061 96 Q CA -0.634 55.313 55.803 0.240 0.000 0.816 96 Q CB 3.391 32.247 28.738 0.196 0.000 1.325 96 Q HN 0.506 nan 8.270 nan 0.000 0.446 97 I N 2.058 122.810 120.570 0.304 0.000 2.533 97 I HA 0.472 4.640 4.170 -0.003 0.000 0.290 97 I C -1.022 175.166 176.117 0.118 0.000 1.056 97 I CA -0.779 60.694 61.300 0.288 0.000 1.057 97 I CB 1.953 40.205 38.000 0.421 0.000 1.240 97 I HN 0.428 nan 8.210 nan 0.000 0.423 98 M N 7.770 127.426 119.600 0.093 0.000 2.395 98 M HA 0.539 5.017 4.480 -0.003 0.000 0.307 98 M C -2.008 174.304 176.300 0.020 0.000 1.091 98 M CA -0.473 54.725 55.300 -0.170 0.000 0.919 98 M CB 1.998 34.476 32.600 -0.203 0.000 1.662 98 M HN 0.623 nan 8.290 nan 0.000 0.440 99 Y N 1.427 121.644 120.300 -0.138 0.000 2.638 99 Y HA 0.915 5.463 4.550 -0.003 0.000 0.335 99 Y C -0.530 175.449 175.900 0.131 0.000 1.155 99 Y CA -0.361 57.786 58.100 0.078 0.000 1.046 99 Y CB 1.012 39.565 38.460 0.155 0.000 1.303 99 Y HN 0.979 nan 8.280 nan 0.000 0.460 100 G N -0.673 108.431 108.800 0.507 0.000 2.345 100 G HA2 0.451 4.409 3.960 -0.003 0.000 0.285 100 G HA3 0.451 4.409 3.960 -0.003 0.000 0.285 100 G C -1.604 173.564 174.900 0.448 0.000 1.297 100 G CA -0.440 44.926 45.100 0.443 0.000 0.875 100 G HN 1.700 nan 8.290 nan 0.000 0.506 101 c N -1.002 117.805 118.600 0.346 0.000 2.898 101 c HA 0.902 5.470 4.570 -0.003 0.000 0.304 101 c C -1.304 172.907 174.090 0.201 0.000 1.237 101 c CA -1.202 55.300 56.329 0.288 0.000 1.529 101 c CB 1.685 44.360 42.510 0.275 0.000 2.021 101 c HN 0.742 nan 8.230 nan 0.000 0.474 102 D N 1.015 121.462 120.400 0.079 0.000 2.248 102 D HA 0.697 5.336 4.640 -0.003 0.000 0.246 102 D C -0.173 176.079 176.300 -0.079 0.000 1.027 102 D CA -0.061 53.953 54.000 0.023 0.000 0.853 102 D CB 2.112 42.920 40.800 0.013 0.000 1.243 102 D HN 0.965 nan 8.370 nan 0.000 0.462 103 V N -1.429 118.481 119.914 -0.006 0.000 3.040 103 V HA 0.966 5.084 4.120 -0.003 0.000 0.312 103 V C 0.496 176.582 176.094 -0.012 0.000 1.115 103 V CA -0.868 61.423 62.300 -0.015 0.000 0.998 103 V CB 1.568 33.422 31.823 0.051 0.000 1.042 103 V HN 0.490 nan 8.190 nan 0.000 0.433 104 G N 0.913 109.699 108.800 -0.022 0.000 2.563 104 G HA2 0.553 4.511 3.960 -0.003 0.000 0.283 104 G HA3 0.553 4.511 3.960 -0.003 0.000 0.283 104 G C -1.447 173.456 174.900 0.005 0.000 1.309 104 G CA -0.839 44.246 45.100 -0.026 0.000 1.022 104 G HN 0.678 nan 8.290 nan 0.000 0.501 105 P HA -0.053 nan 4.420 nan 0.000 0.222 105 P C 0.785 178.101 177.300 0.026 0.000 1.147 105 P CA 1.272 64.379 63.100 0.011 0.000 0.790 105 P CB 0.086 31.779 31.700 -0.011 0.000 0.780 106 D N -1.300 119.108 120.400 0.013 0.000 2.349 106 D HA 0.068 4.706 4.640 -0.003 0.000 0.224 106 D C 1.502 177.812 176.300 0.015 0.000 1.029 106 D CA 0.640 54.646 54.000 0.011 0.000 0.879 106 D CB -0.996 39.807 40.800 0.004 0.000 0.906 106 D HN 0.247 nan 8.370 nan 0.000 0.528 107 G N 0.078 108.895 108.800 0.029 0.000 2.176 107 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.253 107 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.253 107 G C 0.265 175.185 174.900 0.032 0.000 0.979 107 G CA 0.030 45.146 45.100 0.027 0.000 0.641 107 G HN 0.493 nan 8.290 nan 0.000 0.530 108 R N -0.673 119.848 120.500 0.036 0.000 2.536 108 R HA 0.585 4.923 4.340 -0.003 0.000 0.279 108 R C 0.323 176.674 176.300 0.086 0.000 1.001 108 R CA -0.913 55.227 56.100 0.065 0.000 1.027 108 R CB 0.873 31.207 30.300 0.056 0.000 1.096 108 R HN 0.188 nan 8.270 nan 0.000 0.502 109 F N 2.330 122.273 119.950 -0.011 0.000 2.623 109 F HA -0.135 4.391 4.527 -0.002 0.000 0.386 109 F C 0.317 176.110 175.800 -0.012 0.000 1.068 109 F CA 0.772 58.766 58.000 -0.011 0.000 1.265 109 F CB 0.378 39.363 39.000 -0.025 0.000 1.026 109 F HN 0.437 nan 8.300 nan 0.000 0.568 110 L N 4.360 125.127 121.223 -0.761 0.000 2.519 110 L HA 0.324 4.662 4.340 -0.003 0.000 0.194 110 L C 0.413 176.734 176.870 -0.914 0.000 1.072 110 L CA -0.100 54.380 54.840 -0.600 0.000 0.845 110 L CB 0.261 42.135 42.059 -0.308 0.000 1.138 110 L HN 0.613 nan 8.230 nan 0.000 0.487 111 R N -0.853 118.970 120.500 -1.128 0.000 2.680 111 R HA 0.542 4.880 4.340 -0.003 0.000 0.269 111 R C -1.309 174.639 176.300 -0.587 0.000 1.026 111 R CA -0.388 55.239 56.100 -0.788 0.000 0.889 111 R CB 2.031 32.050 30.300 -0.469 0.000 1.241 111 R HN 0.031 nan 8.270 nan 0.000 0.463 112 G N 1.550 110.199 108.800 -0.250 0.000 2.481 112 G HA2 0.646 4.604 3.960 -0.003 0.000 0.315 112 G HA3 0.646 4.604 3.960 -0.003 0.000 0.315 112 G C -1.889 172.802 174.900 -0.348 0.000 1.231 112 G CA -0.400 44.697 45.100 -0.005 0.000 0.968 112 G HN 0.387 nan 8.290 nan 0.000 0.482 113 Y N -0.493 119.915 120.300 0.180 0.000 2.492 113 Y HA 0.737 5.285 4.550 -0.003 0.000 0.346 113 Y C 0.131 176.166 175.900 0.224 0.000 0.997 113 Y CA -1.068 57.127 58.100 0.159 0.000 1.025 113 Y CB 3.078 41.610 38.460 0.121 0.000 1.263 113 Y HN 0.673 nan 8.280 nan 0.000 0.454 114 R N 2.785 123.506 120.500 0.368 0.000 2.518 114 R HA 0.476 4.814 4.340 -0.003 0.000 0.287 114 R C -2.055 174.490 176.300 0.408 0.000 1.135 114 R CA -0.470 55.863 56.100 0.389 0.000 0.967 114 R CB 1.139 31.643 30.300 0.339 0.000 1.212 114 R HN 0.771 nan 8.270 nan 0.000 0.422 115 Q N 1.977 122.006 119.800 0.381 0.000 2.435 115 Q HA 0.549 4.887 4.340 -0.003 0.000 0.282 115 Q C -1.548 174.660 176.000 0.346 0.000 1.020 115 Q CA -1.146 54.879 55.803 0.370 0.000 0.820 115 Q CB 2.785 31.702 28.738 0.298 0.000 1.436 115 Q HN 0.487 nan 8.270 nan 0.000 0.395 116 D N 0.291 120.909 120.400 0.363 0.000 2.738 116 D HA 0.750 5.388 4.640 -0.003 0.000 0.237 116 D C -1.404 175.103 176.300 0.345 0.000 1.123 116 D CA -0.296 53.919 54.000 0.358 0.000 0.856 116 D CB 2.115 43.162 40.800 0.412 0.000 1.552 116 D HN 0.763 nan 8.370 nan 0.000 0.480 117 A N 1.157 124.156 122.820 0.299 0.000 2.384 117 A HA 0.745 5.063 4.320 -0.003 0.000 0.312 117 A C -1.815 175.939 177.584 0.282 0.000 1.113 117 A CA -0.687 51.520 52.037 0.285 0.000 0.779 117 A CB 1.260 20.383 19.000 0.205 0.000 1.307 117 A HN 0.519 nan 8.150 nan 0.000 0.436 118 Y N 0.578 120.946 120.300 0.113 0.000 2.373 118 Y HA 0.427 4.975 4.550 -0.003 0.000 0.336 118 Y C -0.457 175.456 175.900 0.022 0.000 0.979 118 Y CA -0.778 57.334 58.100 0.020 0.000 1.080 118 Y CB 1.366 39.792 38.460 -0.057 0.000 1.190 118 Y HN 0.881 nan 8.280 nan 0.000 0.446 119 D N 4.460 124.579 120.400 -0.467 0.000 2.701 119 D HA -0.187 4.451 4.640 -0.003 0.000 0.235 119 D C 1.170 177.396 176.300 -0.124 0.000 1.155 119 D CA 2.152 55.947 54.000 -0.342 0.000 0.649 119 D CB -1.125 39.407 40.800 -0.447 0.000 1.050 119 D HN 1.299 nan 8.370 nan 0.000 0.425 120 G N -1.160 107.617 108.800 -0.039 0.000 2.159 120 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.256 120 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.256 120 G C 0.279 175.206 174.900 0.045 0.000 0.977 120 G CA 0.684 45.791 45.100 0.011 0.000 0.652 120 G HN 0.483 nan 8.290 nan 0.000 0.531 121 K N 0.355 120.800 120.400 0.074 0.000 2.328 121 K HA 0.421 4.739 4.320 -0.003 0.000 0.246 121 K C -0.873 175.832 176.600 0.176 0.000 0.955 121 K CA -1.113 55.239 56.287 0.108 0.000 0.817 121 K CB 1.330 33.888 32.500 0.097 0.000 1.208 121 K HN 0.024 nan 8.250 nan 0.000 0.432 122 D N 1.260 121.759 120.400 0.166 0.000 2.525 122 D HA -0.086 4.552 4.640 -0.003 0.000 0.235 122 D C 0.159 176.618 176.300 0.264 0.000 1.137 122 D CA 0.728 54.847 54.000 0.198 0.000 0.868 122 D CB 0.360 41.248 40.800 0.147 0.000 1.180 122 D HN 0.465 nan 8.370 nan 0.000 0.465 123 Y N 2.398 122.792 120.300 0.157 0.000 2.687 123 Y HA 0.403 4.951 4.550 -0.005 0.000 0.246 123 Y C 0.141 176.093 175.900 0.086 0.000 1.061 123 Y CA -0.004 58.181 58.100 0.141 0.000 1.400 123 Y CB 0.545 39.104 38.460 0.165 0.000 1.325 123 Y HN 0.415 nan 8.280 nan 0.000 0.498 124 I N 0.824 121.493 120.570 0.165 0.000 2.802 124 I HA 0.682 4.851 4.170 -0.003 0.000 0.298 124 I C -1.755 174.559 176.117 0.327 0.000 1.176 124 I CA -1.023 60.330 61.300 0.089 0.000 1.025 124 I CB 2.050 39.957 38.000 -0.155 0.000 1.243 124 I HN 0.247 nan 8.210 nan 0.000 0.424 125 A N 6.241 129.304 122.820 0.404 0.000 2.486 125 A HA 0.659 4.977 4.320 -0.003 0.000 0.300 125 A C -1.740 176.165 177.584 0.535 0.000 1.048 125 A CA -0.531 51.779 52.037 0.454 0.000 0.696 125 A CB 1.662 20.837 19.000 0.293 0.000 1.278 125 A HN 0.635 nan 8.150 nan 0.000 0.405 126 L N 2.042 123.501 121.223 0.393 0.000 2.367 126 L HA 0.317 4.655 4.340 -0.003 0.000 0.275 126 L C 0.070 176.913 176.870 -0.046 0.000 1.129 126 L CA -0.050 54.720 54.840 -0.117 0.000 0.839 126 L CB 0.220 42.085 42.059 -0.322 0.000 1.133 126 L HN 0.716 nan 8.230 nan 0.000 0.453 127 N N 2.836 121.464 118.700 -0.119 0.000 2.399 127 N HA -0.006 4.732 4.740 -0.003 0.000 0.250 127 N C 0.729 176.186 175.510 -0.087 0.000 1.272 127 N CA -0.056 52.960 53.050 -0.057 0.000 0.928 127 N CB 0.567 39.023 38.487 -0.050 0.000 1.158 127 N HN 0.747 nan 8.380 nan 0.000 0.463 128 E N 0.344 120.507 120.200 -0.062 0.000 2.209 128 E HA -0.227 4.121 4.350 -0.003 0.000 0.196 128 E C 0.175 176.733 176.600 -0.070 0.000 0.993 128 E CA 1.356 57.703 56.400 -0.088 0.000 0.819 128 E CB 0.035 29.692 29.700 -0.072 0.000 0.745 128 E HN 0.587 nan 8.360 nan 0.000 0.477 129 D N 0.372 120.733 120.400 -0.065 0.000 2.378 129 D HA -0.168 4.470 4.640 -0.003 0.000 0.222 129 D C 1.072 177.322 176.300 -0.084 0.000 0.980 129 D CA 0.523 54.489 54.000 -0.057 0.000 0.907 129 D CB -0.413 40.356 40.800 -0.052 0.000 0.899 129 D HN 0.410 nan 8.370 nan 0.000 0.527 130 L N -1.739 119.406 121.223 -0.129 0.000 4.179 130 L HA -0.310 4.028 4.340 -0.003 0.000 0.418 130 L C 1.007 177.748 176.870 -0.216 0.000 1.168 130 L CA 0.604 55.337 54.840 -0.179 0.000 0.972 130 L CB -1.640 40.353 42.059 -0.111 0.000 2.005 130 L HN 0.214 nan 8.230 nan 0.000 0.935 131 R N -0.875 119.497 120.500 -0.214 0.000 2.521 131 R HA 0.212 4.550 4.340 -0.003 0.000 0.289 131 R C 0.488 176.667 176.300 -0.201 0.000 0.936 131 R CA 0.771 56.769 56.100 -0.169 0.000 1.089 131 R CB 1.131 31.382 30.300 -0.082 0.000 1.348 131 R HN 0.476 nan 8.270 nan 0.000 0.536 132 S N -1.126 114.396 115.700 -0.297 0.000 2.579 132 S HA 0.571 5.039 4.470 -0.003 0.000 0.272 132 S C -1.488 172.931 174.600 -0.302 0.000 1.141 132 S CA -0.974 57.108 58.200 -0.197 0.000 0.843 132 S CB 1.414 64.584 63.200 -0.051 0.000 1.122 132 S HN 0.182 nan 8.310 nan 0.000 0.468 133 W N 0.326 121.672 121.300 0.077 0.000 2.761 133 W HA 0.623 5.280 4.660 -0.005 0.000 0.340 133 W C -0.503 176.044 176.519 0.047 0.000 1.072 133 W CA -0.583 56.816 57.345 0.089 0.000 1.215 133 W CB 2.211 31.742 29.460 0.119 0.000 1.420 133 W HN 0.597 nan 8.180 nan 0.000 0.519 134 T N 2.555 117.293 114.554 0.308 0.000 2.772 134 T HA 0.619 4.967 4.350 -0.003 0.000 0.288 134 T C -0.384 174.383 174.700 0.113 0.000 0.994 134 T CA -0.424 61.775 62.100 0.166 0.000 0.951 134 T CB 0.641 69.586 68.868 0.129 0.000 0.933 134 T HN 0.473 nan 8.240 nan 0.000 0.447 135 A N 2.228 125.059 122.820 0.019 0.000 2.271 135 A HA 0.749 5.067 4.320 -0.003 0.000 0.317 135 A C 1.249 178.774 177.584 -0.098 0.000 1.245 135 A CA -0.654 51.313 52.037 -0.116 0.000 0.857 135 A CB 0.610 19.496 19.000 -0.191 0.000 1.175 135 A HN 0.927 nan 8.150 nan 0.000 0.512 136 A N 2.231 124.985 122.820 -0.109 0.000 2.016 136 A HA 0.310 4.628 4.320 -0.003 0.000 0.217 136 A C 0.738 178.304 177.584 -0.030 0.000 1.162 136 A CA 1.687 53.706 52.037 -0.029 0.000 0.662 136 A CB -0.277 18.738 19.000 0.027 0.000 0.812 136 A HN 0.929 nan 8.150 nan 0.000 0.450 137 D N -4.232 116.118 120.400 -0.083 0.000 2.752 137 D HA 0.302 4.940 4.640 -0.003 0.000 0.313 137 D C 0.379 176.595 176.300 -0.140 0.000 1.225 137 D CA -0.649 53.319 54.000 -0.054 0.000 0.976 137 D CB -0.162 40.672 40.800 0.057 0.000 1.443 137 D HN -0.175 nan 8.370 nan 0.000 0.515 138 M N 0.034 119.558 119.600 -0.126 0.000 2.476 138 M HA 0.168 4.646 4.480 -0.003 0.000 0.262 138 M C 1.820 177.929 176.300 -0.317 0.000 1.079 138 M CA 1.133 56.317 55.300 -0.193 0.000 1.104 138 M CB -1.418 31.092 32.600 -0.149 0.000 1.409 138 M HN 0.655 nan 8.290 nan 0.000 0.467 139 A N 0.441 123.047 122.820 -0.356 0.000 1.855 139 A HA 0.065 4.383 4.320 -0.003 0.000 0.215 139 A C 2.405 179.705 177.584 -0.473 0.000 1.191 139 A CA 1.908 53.641 52.037 -0.507 0.000 0.613 139 A CB -0.896 17.715 19.000 -0.648 0.000 0.829 139 A HN 0.438 nan 8.150 nan 0.000 0.442 140 A N -1.099 121.370 122.820 -0.585 0.000 2.015 140 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 140 A C 2.082 179.324 177.584 -0.570 0.000 1.163 140 A CA 1.975 53.433 52.037 -0.965 0.000 0.646 140 A CB -0.445 17.828 19.000 -1.211 0.000 0.806 140 A HN 0.558 nan 8.150 nan 0.000 0.448 141 Q N 0.267 119.823 119.800 -0.407 0.000 2.124 141 Q HA -0.105 4.233 4.340 -0.003 0.000 0.202 141 Q C 1.666 177.471 176.000 -0.325 0.000 0.977 141 Q CA 1.735 57.356 55.803 -0.304 0.000 0.850 141 Q CB -0.502 28.104 28.738 -0.221 0.000 0.901 141 Q HN 0.719 nan 8.270 nan 0.000 0.429 142 I N -0.477 119.848 120.570 -0.409 0.000 2.127 142 I HA -0.321 3.847 4.170 -0.003 0.000 0.241 142 I C 2.051 177.955 176.117 -0.355 0.000 1.075 142 I CA 1.668 62.719 61.300 -0.414 0.000 1.334 142 I CB -0.694 36.889 38.000 -0.696 0.000 1.040 142 I HN 0.218 nan 8.210 nan 0.000 0.405 143 T N 0.580 114.891 114.554 -0.406 0.000 2.720 143 T HA -0.271 4.078 4.350 -0.003 0.000 0.268 143 T C 1.907 176.185 174.700 -0.702 0.000 1.037 143 T CA 1.792 63.551 62.100 -0.568 0.000 1.144 143 T CB -0.267 68.219 68.868 -0.637 0.000 0.864 143 T HN 0.313 nan 8.240 nan 0.000 0.444 144 K N 0.697 120.761 120.400 -0.559 0.000 2.032 144 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 144 K C 2.503 178.975 176.600 -0.214 0.000 1.048 144 K CA 1.137 57.177 56.287 -0.412 0.000 0.927 144 K CB 0.015 32.375 32.500 -0.233 0.000 0.712 144 K HN 0.043 nan 8.250 nan 0.000 0.441 145 R N 1.000 121.393 120.500 -0.177 0.000 2.096 145 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 145 R C 2.178 178.440 176.300 -0.064 0.000 1.127 145 R CA 1.494 57.537 56.100 -0.096 0.000 0.968 145 R CB -0.347 29.890 30.300 -0.104 0.000 0.861 145 R HN 0.327 nan 8.270 nan 0.000 0.440 146 K N -0.859 119.491 120.400 -0.084 0.000 2.057 146 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 146 K C 1.994 178.682 176.600 0.147 0.000 1.050 146 K CA 1.137 57.432 56.287 0.012 0.000 0.935 146 K CB -0.109 32.401 32.500 0.018 0.000 0.715 146 K HN 0.139 nan 8.250 nan 0.000 0.439 147 W N 2.032 123.213 121.300 -0.198 0.000 2.402 147 W HA -0.049 4.608 4.660 -0.004 0.000 0.286 147 W C 1.691 178.164 176.519 -0.077 0.000 1.221 147 W CA 0.572 57.790 57.345 -0.212 0.000 1.257 147 W CB -0.518 28.613 29.460 -0.548 0.000 1.120 147 W HN 0.193 nan 8.180 nan 0.000 0.551 148 E N -0.171 120.122 120.200 0.155 0.000 2.072 148 E HA -0.139 4.210 4.350 -0.003 0.000 0.191 148 E C 2.312 178.845 176.600 -0.111 0.000 0.985 148 E CA 1.465 57.934 56.400 0.115 0.000 0.801 148 E CB -0.467 29.299 29.700 0.111 0.000 0.750 148 E HN 0.122 nan 8.360 nan 0.000 0.452 149 A N 1.186 123.944 122.820 -0.103 0.000 2.015 149 A HA 0.010 4.328 4.320 -0.003 0.000 0.219 149 A C 2.239 179.659 177.584 -0.274 0.000 1.163 149 A CA 1.364 53.283 52.037 -0.196 0.000 0.646 149 A CB -0.284 18.671 19.000 -0.076 0.000 0.806 149 A HN 0.260 nan 8.150 nan 0.000 0.448 150 A N -1.857 120.886 122.820 -0.128 0.000 2.218 150 A HA 0.271 4.589 4.320 -0.003 0.000 0.209 150 A C 0.689 178.286 177.584 0.021 0.000 1.168 150 A CA 0.679 52.693 52.037 -0.037 0.000 0.804 150 A CB -0.675 18.333 19.000 0.015 0.000 0.834 150 A HN 0.734 nan 8.150 nan 0.000 0.482 151 H N -2.509 116.616 119.070 0.091 0.000 2.770 151 H HA -0.228 4.326 4.556 -0.003 0.000 0.309 151 H C 1.399 176.778 175.328 0.085 0.000 1.206 151 H CA 0.239 56.343 56.048 0.094 0.000 1.147 151 H CB -1.613 28.179 29.762 0.050 0.000 1.422 151 H HN 0.575 nan 8.280 nan 0.000 0.420 152 A N 0.470 123.388 122.820 0.165 0.000 1.933 152 A HA 0.014 4.333 4.320 -0.003 0.000 0.218 152 A C 2.520 180.223 177.584 0.198 0.000 1.175 152 A CA 1.690 53.767 52.037 0.067 0.000 0.628 152 A CB -0.658 18.216 19.000 -0.210 0.000 0.814 152 A HN 0.696 nan 8.150 nan 0.000 0.444 153 A N -0.084 122.943 122.820 0.345 0.000 1.902 153 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 153 A C 1.834 179.431 177.584 0.021 0.000 1.181 153 A CA 1.879 53.978 52.037 0.104 0.000 0.623 153 A CB -0.492 18.442 19.000 -0.110 0.000 0.818 153 A HN 0.516 nan 8.150 nan 0.000 0.443 154 E N -0.378 119.861 120.200 0.064 0.000 2.097 154 E HA -0.236 4.113 4.350 -0.003 0.000 0.196 154 E C 2.197 178.801 176.600 0.006 0.000 1.000 154 E CA 1.527 57.940 56.400 0.021 0.000 0.804 154 E CB -0.232 29.492 29.700 0.039 0.000 0.740 154 E HN 0.694 nan 8.360 nan 0.000 0.454 155 Q N 0.105 119.916 119.800 0.020 0.000 2.119 155 Q HA -0.180 4.158 4.340 -0.003 0.000 0.201 155 Q C 1.912 177.917 176.000 0.009 0.000 0.972 155 Q CA 1.090 56.893 55.803 0.001 0.000 0.847 155 Q CB 0.152 28.877 28.738 -0.022 0.000 0.903 155 Q HN 0.330 nan 8.270 nan 0.000 0.433 156 Q N 0.287 120.091 119.800 0.007 0.000 2.046 156 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 156 Q C 2.132 178.164 176.000 0.054 0.000 0.975 156 Q CA 1.350 57.169 55.803 0.026 0.000 0.836 156 Q CB -0.433 28.322 28.738 0.028 0.000 0.896 156 Q HN 0.350 nan 8.270 nan 0.000 0.428 157 R N 0.643 121.135 120.500 -0.014 0.000 2.083 157 R HA -0.150 4.188 4.340 -0.003 0.000 0.237 157 R C 2.193 178.445 176.300 -0.081 0.000 1.137 157 R CA 1.563 57.622 56.100 -0.068 0.000 0.951 157 R CB -0.293 29.948 30.300 -0.098 0.000 0.851 157 R HN 0.225 nan 8.270 nan 0.000 0.434 158 A N -0.027 122.771 122.820 -0.037 0.000 1.908 158 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 158 A C 2.061 179.651 177.584 0.010 0.000 1.181 158 A CA 1.502 53.520 52.037 -0.033 0.000 0.627 158 A CB -0.938 18.059 19.000 -0.004 0.000 0.818 158 A HN 0.673 nan 8.150 nan 0.000 0.445 159 Y N 0.486 120.762 120.300 -0.040 0.000 2.163 159 Y HA -0.129 4.418 4.550 -0.004 0.000 0.288 159 Y C 1.907 177.833 175.900 0.043 0.000 1.136 159 Y CA 1.896 59.998 58.100 0.003 0.000 1.147 159 Y CB -0.358 38.088 38.460 -0.023 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.013 121.194 121.223 -0.070 0.000 2.141 160 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 160 L C 2.087 178.878 176.870 -0.130 0.000 1.094 160 L CA 1.656 56.445 54.840 -0.085 0.000 0.763 160 L CB -0.441 41.704 42.059 0.144 0.000 0.908 160 L HN 0.272 nan 8.230 nan 0.000 0.437 161 E N -0.539 119.462 120.200 -0.333 0.000 2.442 161 E HA 0.009 4.357 4.350 -0.003 0.000 0.195 161 E C 1.614 178.068 176.600 -0.244 0.000 1.030 161 E CA 0.446 56.514 56.400 -0.552 0.000 0.869 161 E CB 0.263 29.533 29.700 -0.718 0.000 0.857 161 E HN 0.521 nan 8.360 nan 0.000 0.505 162 G N 0.759 109.456 108.800 -0.172 0.000 2.601 162 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.214 162 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.214 162 G C 1.140 176.012 174.900 -0.047 0.000 2.067 162 G CA -0.284 44.764 45.100 -0.088 0.000 0.774 162 G HN -0.074 nan 8.290 nan 0.000 0.729 163 R N -0.711 119.790 120.500 0.001 0.000 2.127 163 R HA -0.101 4.237 4.340 -0.003 0.000 0.238 163 R C 2.537 178.899 176.300 0.103 0.000 1.134 163 R CA 1.230 57.431 56.100 0.169 0.000 0.975 163 R CB -0.821 29.669 30.300 0.317 0.000 0.865 163 R HN 0.402 nan 8.270 nan 0.000 0.447 164 c N 0.327 118.733 118.600 -0.324 0.000 2.413 164 c HA -0.084 4.484 4.570 -0.003 0.000 0.276 164 c C 2.633 176.761 174.090 0.064 0.000 1.236 164 c CA 0.766 56.979 56.329 -0.193 0.000 1.735 164 c CB -0.692 41.582 42.510 -0.392 0.000 2.031 164 c HN 0.291 nan 8.230 nan 0.000 0.474 165 V N 0.585 120.523 119.914 0.039 0.000 2.358 165 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 165 V C 2.368 178.466 176.094 0.007 0.000 1.047 165 V CA 2.338 64.680 62.300 0.070 0.000 1.035 165 V CB -0.760 31.121 31.823 0.097 0.000 0.658 165 V HN 0.600 nan 8.190 nan 0.000 0.452 166 E N -1.088 119.101 120.200 -0.018 0.000 2.072 166 E HA -0.223 4.125 4.350 -0.003 0.000 0.191 166 E C 2.040 178.460 176.600 -0.300 0.000 0.985 166 E CA 1.644 57.955 56.400 -0.149 0.000 0.801 166 E CB -0.204 29.399 29.700 -0.161 0.000 0.750 166 E HN 0.703 nan 8.360 nan 0.000 0.452 167 W N 0.646 121.839 121.300 -0.178 0.000 2.418 167 W HA -0.061 4.596 4.660 -0.004 0.000 0.292 167 W C 2.116 178.244 176.519 -0.651 0.000 1.213 167 W CA 0.121 57.209 57.345 -0.427 0.000 1.283 167 W CB -0.418 28.879 29.460 -0.271 0.000 1.119 167 W HN 0.113 nan 8.180 nan 0.000 0.542 168 L N 1.247 122.429 121.223 -0.069 0.000 2.042 168 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 168 L C 2.516 179.308 176.870 -0.130 0.000 1.076 168 L CA 1.980 56.805 54.840 -0.025 0.000 0.749 168 L CB -0.990 41.125 42.059 0.092 0.000 0.893 168 L HN 0.001 nan 8.230 nan 0.000 0.432 169 R N -0.602 119.810 120.500 -0.148 0.000 2.083 169 R HA -0.225 4.113 4.340 -0.003 0.000 0.237 169 R C 2.601 178.771 176.300 -0.217 0.000 1.137 169 R CA 1.871 57.872 56.100 -0.164 0.000 0.951 169 R CB -0.343 29.871 30.300 -0.144 0.000 0.851 169 R HN 0.421 nan 8.270 nan 0.000 0.434 170 R N -0.655 119.655 120.500 -0.316 0.000 2.073 170 R HA -0.190 4.148 4.340 -0.003 0.000 0.234 170 R C 1.915 178.127 176.300 -0.146 0.000 1.134 170 R CA 1.847 57.766 56.100 -0.301 0.000 0.952 170 R CB -0.351 29.648 30.300 -0.501 0.000 0.850 170 R HN 0.281 nan 8.270 nan 0.000 0.433 171 Y N 0.832 121.063 120.300 -0.115 0.000 2.242 171 Y HA -0.118 4.430 4.550 -0.004 0.000 0.291 171 Y C 2.165 177.778 175.900 -0.478 0.000 1.137 171 Y CA 0.686 58.641 58.100 -0.242 0.000 1.181 171 Y CB -0.662 37.639 38.460 -0.265 0.000 0.989 171 Y HN 0.047 nan 8.280 nan 0.000 0.527 172 L N -0.307 120.769 121.223 -0.245 0.000 2.131 172 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 172 L C 2.464 179.161 176.870 -0.289 0.000 1.092 172 L CA 1.648 56.274 54.840 -0.357 0.000 0.759 172 L CB -0.331 41.516 42.059 -0.354 0.000 0.903 172 L HN 0.135 nan 8.230 nan 0.000 0.435 173 E N 0.433 120.512 120.200 -0.202 0.000 2.051 173 E HA -0.160 4.188 4.350 -0.003 0.000 0.189 173 E C 1.918 178.441 176.600 -0.129 0.000 0.979 173 E CA 1.220 57.533 56.400 -0.146 0.000 0.803 173 E CB -0.034 29.598 29.700 -0.114 0.000 0.761 173 E HN 0.269 nan 8.360 nan 0.000 0.451 174 N N -0.295 118.345 118.700 -0.101 0.000 2.244 174 N HA -0.046 4.692 4.740 -0.003 0.000 0.183 174 N C 1.221 176.690 175.510 -0.068 0.000 1.016 174 N CA 1.397 54.434 53.050 -0.021 0.000 0.866 174 N CB -0.303 38.248 38.487 0.105 0.000 0.980 174 N HN 0.268 nan 8.380 nan 0.000 0.430 175 G N 0.636 109.217 108.800 -0.365 0.000 3.523 175 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.270 175 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.270 175 G C 1.178 175.813 174.900 -0.442 0.000 1.134 175 G CA -0.238 44.473 45.100 -0.649 0.000 0.825 175 G HN 0.370 nan 8.290 nan 0.000 0.534 176 K N 0.535 120.779 120.400 -0.260 0.000 2.152 176 K HA -0.089 4.229 4.320 -0.003 0.000 0.206 176 K C 1.561 178.091 176.600 -0.116 0.000 1.048 176 K CA 1.397 57.572 56.287 -0.187 0.000 0.933 176 K CB -0.094 32.333 32.500 -0.122 0.000 0.721 176 K HN 0.298 nan 8.250 nan 0.000 0.447 177 E N 0.663 120.814 120.200 -0.082 0.000 2.153 177 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 177 E C 1.880 178.459 176.600 -0.035 0.000 0.988 177 E CA 2.069 58.448 56.400 -0.035 0.000 0.811 177 E CB -0.008 29.688 29.700 -0.006 0.000 0.746 177 E HN 0.712 nan 8.360 nan 0.000 0.466 178 T N -1.708 112.805 114.554 -0.068 0.000 3.046 178 T HA 0.121 4.470 4.350 -0.003 0.000 0.242 178 T C 1.947 176.581 174.700 -0.110 0.000 1.018 178 T CA -0.150 61.904 62.100 -0.076 0.000 1.131 178 T CB -0.285 68.566 68.868 -0.029 0.000 0.904 178 T HN -0.007 nan 8.240 nan 0.000 0.459 179 L N 0.756 121.876 121.223 -0.172 0.000 2.141 179 L HA 0.077 4.415 4.340 -0.003 0.000 0.209 179 L C 2.408 179.288 176.870 0.017 0.000 1.094 179 L CA 1.200 55.967 54.840 -0.122 0.000 0.763 179 L CB -0.507 41.325 42.059 -0.378 0.000 0.908 179 L HN 0.336 nan 8.230 nan 0.000 0.437 180 Q N -0.220 119.565 119.800 -0.025 0.000 2.204 180 Q HA 0.116 4.455 4.340 -0.003 0.000 0.209 180 Q C 0.288 176.352 176.000 0.107 0.000 0.861 180 Q CA -0.161 55.684 55.803 0.070 0.000 0.971 180 Q CB 0.609 29.344 28.738 -0.006 0.000 1.095 180 Q HN 0.281 nan 8.270 nan 0.000 0.486 181 R N 1.473 122.040 120.500 0.112 0.000 2.428 181 R HA 0.257 4.595 4.340 -0.003 0.000 0.294 181 R C -0.557 175.880 176.300 0.229 0.000 1.000 181 R CA -0.045 56.131 56.100 0.127 0.000 0.960 181 R CB 0.943 31.287 30.300 0.073 0.000 1.076 181 R HN -0.044 nan 8.270 nan 0.000 0.475 182 T N 0.326 115.008 114.554 0.214 0.000 2.824 182 T HA 0.351 4.699 4.350 -0.003 0.000 0.280 182 T C -0.818 174.058 174.700 0.294 0.000 0.995 182 T CA -1.048 61.227 62.100 0.292 0.000 1.009 182 T CB 1.534 70.528 68.868 0.210 0.000 0.955 182 T HN 0.423 nan 8.240 nan 0.000 0.452 183 D N 4.772 125.407 120.400 0.392 0.000 2.427 183 D HA 0.377 5.015 4.640 -0.003 0.000 0.226 183 D C -2.174 174.288 176.300 0.271 0.000 1.076 183 D CA -1.684 52.489 54.000 0.288 0.000 0.849 183 D CB 1.609 42.570 40.800 0.268 0.000 1.052 183 D HN 0.385 nan 8.370 nan 0.000 0.515 184 P HA 0.197 nan 4.420 nan 0.000 0.274 184 P C -2.622 174.692 177.300 0.023 0.000 1.237 184 P CA -1.382 61.779 63.100 0.102 0.000 0.793 184 P CB 0.080 31.855 31.700 0.124 0.000 0.977 185 P HA 0.135 nan 4.420 nan 0.000 0.271 185 P C -0.416 176.944 177.300 0.101 0.000 1.216 185 P CA 0.190 63.316 63.100 0.043 0.000 0.771 185 P CB 0.385 31.995 31.700 -0.149 0.000 0.864 186 K N 1.876 122.379 120.400 0.172 0.000 2.285 186 K HA 0.327 4.645 4.320 -0.003 0.000 0.286 186 K C 0.514 177.249 176.600 0.225 0.000 1.072 186 K CA -0.222 56.163 56.287 0.163 0.000 0.913 186 K CB 0.250 32.839 32.500 0.148 0.000 1.067 186 K HN 0.495 nan 8.250 nan 0.000 0.479 187 T N 0.500 115.171 114.554 0.194 0.000 2.885 187 T HA 0.491 4.839 4.350 -0.003 0.000 0.285 187 T C -0.507 174.373 174.700 0.300 0.000 1.019 187 T CA -0.919 61.314 62.100 0.222 0.000 1.010 187 T CB 1.491 70.423 68.868 0.108 0.000 1.022 187 T HN 0.776 nan 8.240 nan 0.000 0.466 188 H N 1.094 120.286 119.070 0.204 0.000 3.003 188 H HA 0.650 5.205 4.556 -0.002 0.000 0.327 188 H C -1.993 173.530 175.328 0.325 0.000 1.353 188 H CA -1.170 54.999 56.048 0.200 0.000 1.142 188 H CB 1.598 31.443 29.762 0.138 0.000 1.864 188 H HN 0.764 nan 8.280 nan 0.000 0.529 189 M N 2.029 121.826 119.600 0.327 0.000 2.456 189 M HA 0.466 4.944 4.480 -0.003 0.000 0.324 189 M C -0.796 175.815 176.300 0.518 0.000 1.124 189 M CA -0.020 55.514 55.300 0.390 0.000 0.959 189 M CB 1.984 34.884 32.600 0.500 0.000 1.692 189 M HN 0.893 nan 8.290 nan 0.000 0.444 190 T N -0.115 114.675 114.554 0.394 0.000 2.930 190 T HA 0.553 4.901 4.350 -0.003 0.000 0.290 190 T C -1.164 173.398 174.700 -0.230 0.000 1.052 190 T CA -0.692 61.528 62.100 0.201 0.000 1.017 190 T CB 1.301 70.294 68.868 0.208 0.000 1.137 190 T HN 0.759 nan 8.240 nan 0.000 0.511 191 H N 0.782 119.380 119.070 -0.788 0.000 2.782 191 H HA 0.300 4.855 4.556 -0.003 0.000 0.347 191 H C -1.309 173.524 175.328 -0.824 0.000 1.038 191 H CA -0.565 54.915 56.048 -0.947 0.000 1.255 191 H CB 1.174 29.994 29.762 -1.570 0.000 1.623 191 H HN 0.827 nan 8.280 nan 0.000 0.525 192 H N 5.415 124.112 119.070 -0.623 0.000 2.854 192 H HA 0.214 4.768 4.556 -0.002 0.000 0.275 192 H C -2.695 172.367 175.328 -0.442 0.000 1.198 192 H CA -1.779 54.038 56.048 -0.385 0.000 1.489 192 H CB 1.388 30.994 29.762 -0.261 0.000 1.519 192 H HN 0.407 nan 8.280 nan 0.000 0.503 193 P HA -0.020 nan 4.420 nan 0.000 0.263 193 P C 0.680 177.904 177.300 -0.127 0.000 1.175 193 P CA 0.459 63.444 63.100 -0.192 0.000 0.761 193 P CB 1.065 32.710 31.700 -0.092 0.000 0.794 194 I N 0.785 121.280 120.570 -0.125 0.000 3.339 194 I HA 0.014 4.182 4.170 -0.003 0.000 0.285 194 I C 1.068 177.144 176.117 -0.070 0.000 1.201 194 I CA 0.804 62.049 61.300 -0.092 0.000 1.434 194 I CB 0.274 38.215 38.000 -0.098 0.000 1.152 194 I HN 0.443 nan 8.210 nan 0.000 0.443 195 S N -1.817 113.838 115.700 -0.076 0.000 2.703 195 S HA 0.228 4.696 4.470 -0.003 0.000 0.273 195 S C -0.286 174.233 174.600 -0.135 0.000 1.178 195 S CA -0.701 57.450 58.200 -0.081 0.000 0.838 195 S CB 0.823 63.999 63.200 -0.039 0.000 1.178 195 S HN -0.078 nan 8.310 nan 0.000 0.494 196 D N 0.331 120.581 120.400 -0.250 0.000 2.310 196 D HA 0.034 4.672 4.640 -0.003 0.000 0.212 196 D C 0.855 176.889 176.300 -0.443 0.000 0.965 196 D CA 1.286 55.047 54.000 -0.398 0.000 0.879 196 D CB -0.188 40.256 40.800 -0.593 0.000 0.921 196 D HN 0.603 nan 8.370 nan 0.000 0.510 197 H N -0.720 118.339 119.070 -0.018 0.000 2.893 197 H HA 0.368 4.922 4.556 -0.004 0.000 0.270 197 H C -0.065 175.243 175.328 -0.033 0.000 1.095 197 H CA 0.058 56.096 56.048 -0.016 0.000 1.186 197 H CB 1.140 30.893 29.762 -0.014 0.000 1.562 197 H HN 0.157 nan 8.280 nan 0.000 0.536 198 E N 0.388 120.601 120.200 0.022 0.000 2.383 198 E HA 0.740 5.088 4.350 -0.003 0.000 0.275 198 E C -1.105 175.422 176.600 -0.121 0.000 0.918 198 E CA -0.891 55.483 56.400 -0.044 0.000 0.764 198 E CB 3.069 32.741 29.700 -0.048 0.000 1.252 198 E HN 0.221 nan 8.360 nan 0.000 0.449 199 A N 0.980 123.680 122.820 -0.199 0.000 2.572 199 A HA 0.701 5.019 4.320 -0.003 0.000 0.295 199 A C -0.974 176.378 177.584 -0.387 0.000 1.072 199 A CA -0.768 51.060 52.037 -0.348 0.000 0.691 199 A CB 1.819 20.510 19.000 -0.514 0.000 1.291 199 A HN 0.416 nan 8.150 nan 0.000 0.404 200 T N 2.230 116.550 114.554 -0.391 0.000 2.767 200 T HA 0.518 4.866 4.350 -0.003 0.000 0.288 200 T C -0.251 174.245 174.700 -0.340 0.000 0.963 200 T CA 0.056 61.964 62.100 -0.321 0.000 1.019 200 T CB 0.094 68.830 68.868 -0.220 0.000 0.923 200 T HN 0.410 nan 8.240 nan 0.000 0.468 201 L N 3.859 124.870 121.223 -0.354 0.000 2.275 201 L HA 0.561 4.899 4.340 -0.003 0.000 0.288 201 L C 0.519 177.392 176.870 0.005 0.000 1.046 201 L CA -0.651 54.065 54.840 -0.207 0.000 0.805 201 L CB 1.120 43.034 42.059 -0.241 0.000 1.193 201 L HN 0.406 nan 8.230 nan 0.000 0.426 202 R N 2.899 123.493 120.500 0.157 0.000 2.360 202 R HA 0.373 4.711 4.340 -0.003 0.000 0.318 202 R C -1.232 175.199 176.300 0.219 0.000 0.950 202 R CA -0.469 55.697 56.100 0.110 0.000 0.837 202 R CB 1.476 31.681 30.300 -0.159 0.000 1.165 202 R HN 0.693 nan 8.270 nan 0.000 0.458 203 c N 6.797 125.557 118.600 0.265 0.000 2.303 203 c HA 0.487 5.055 4.570 -0.003 0.000 0.341 203 c C -0.835 173.260 174.090 0.007 0.000 1.244 203 c CA -0.633 55.761 56.329 0.109 0.000 1.765 203 c CB -0.781 41.654 42.510 -0.125 0.000 2.379 203 c HN 0.863 nan 8.230 nan 0.000 0.530 204 W N 4.414 125.689 121.300 -0.042 0.000 2.469 204 W HA 0.601 5.263 4.660 0.003 0.000 0.320 204 W C 0.016 176.581 176.519 0.077 0.000 1.086 204 W CA -0.379 56.974 57.345 0.013 0.000 1.211 204 W CB 1.383 30.693 29.460 -0.250 0.000 1.298 204 W HN 0.881 nan 8.180 nan 0.000 0.525 205 A N 4.769 127.840 122.820 0.419 0.000 2.332 205 A HA 0.862 5.180 4.320 -0.003 0.000 0.300 205 A C -1.387 176.566 177.584 0.616 0.000 1.153 205 A CA -0.561 51.702 52.037 0.377 0.000 0.764 205 A CB 0.512 19.582 19.000 0.118 0.000 1.174 205 A HN 0.681 nan 8.150 nan 0.000 0.467 206 L N 1.229 122.763 121.223 0.518 0.000 2.354 206 L HA 0.751 5.089 4.340 -0.003 0.000 0.264 206 L C 1.177 178.223 176.870 0.294 0.000 1.008 206 L CA -0.288 54.785 54.840 0.389 0.000 0.819 206 L CB 2.110 44.348 42.059 0.299 0.000 1.339 206 L HN 1.233 nan 8.230 nan 0.000 0.420 207 G N 1.351 110.213 108.800 0.104 0.000 2.179 207 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.257 207 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.257 207 G C -0.268 174.712 174.900 0.134 0.000 1.010 207 G CA 0.633 45.775 45.100 0.070 0.000 0.736 207 G HN 0.535 nan 8.290 nan 0.000 0.513 208 F N -1.616 118.407 119.950 0.121 0.000 2.440 208 F HA 0.872 5.395 4.527 -0.006 0.000 0.328 208 F C -0.166 175.843 175.800 0.348 0.000 1.070 208 F CA -2.528 55.515 58.000 0.072 0.000 1.011 208 F CB 1.217 40.054 39.000 -0.271 0.000 1.226 208 F HN 0.171 nan 8.300 nan 0.000 0.491 209 Y N 2.178 122.758 120.300 0.467 0.000 2.436 209 Y HA 0.453 5.003 4.550 -0.001 0.000 0.327 209 Y C -2.906 173.305 175.900 0.519 0.000 1.138 209 Y CA -2.319 56.073 58.100 0.487 0.000 1.042 209 Y CB 2.173 40.831 38.460 0.330 0.000 1.302 209 Y HN 0.482 nan 8.280 nan 0.000 0.439 210 P HA 0.193 nan 4.420 nan 0.000 0.288 210 P C -0.076 177.193 177.300 -0.053 0.000 1.291 210 P CA 0.550 63.256 63.100 -0.657 0.000 0.766 210 P CB 0.743 32.112 31.700 -0.551 0.000 1.242 211 A N -1.198 121.359 122.820 -0.439 0.000 2.016 211 A HA -0.075 4.244 4.320 -0.003 0.000 0.217 211 A C 1.104 178.673 177.584 -0.025 0.000 1.162 211 A CA 0.917 52.652 52.037 -0.503 0.000 0.662 211 A CB -1.074 17.190 19.000 -1.226 0.000 0.812 211 A HN 0.574 nan 8.150 nan 0.000 0.450 212 E N 0.035 120.174 120.200 -0.102 0.000 2.465 212 E HA 0.380 4.728 4.350 -0.003 0.000 0.260 212 E C -0.537 176.067 176.600 0.007 0.000 0.980 212 E CA 0.477 56.834 56.400 -0.072 0.000 0.927 212 E CB 0.036 29.655 29.700 -0.136 0.000 0.934 212 E HN 0.408 nan 8.360 nan 0.000 0.459 213 I N 2.751 123.302 120.570 -0.031 0.000 2.984 213 I HA 0.364 4.533 4.170 -0.003 0.000 0.303 213 I C -1.419 174.639 176.117 -0.098 0.000 1.381 213 I CA -0.387 60.855 61.300 -0.095 0.000 0.988 213 I CB 2.297 40.082 38.000 -0.358 0.000 1.307 213 I HN 0.515 nan 8.210 nan 0.000 0.460 214 T N 6.265 120.758 114.554 -0.103 0.000 2.928 214 T HA 0.561 4.909 4.350 -0.003 0.000 0.296 214 T C -0.952 173.693 174.700 -0.091 0.000 1.000 214 T CA -0.436 61.616 62.100 -0.081 0.000 0.989 214 T CB 1.314 70.147 68.868 -0.059 0.000 1.005 214 T HN 0.274 nan 8.240 nan 0.000 0.442 215 L N 3.821 124.991 121.223 -0.088 0.000 2.333 215 L HA 0.757 5.096 4.340 -0.003 0.000 0.280 215 L C 0.255 177.077 176.870 -0.080 0.000 1.004 215 L CA -0.833 53.940 54.840 -0.110 0.000 0.820 215 L CB 1.797 43.784 42.059 -0.119 0.000 1.247 215 L HN 0.780 nan 8.230 nan 0.000 0.416 216 T N -2.213 112.284 114.554 -0.095 0.000 2.909 216 T HA 0.534 4.882 4.350 -0.003 0.000 0.299 216 T C -1.197 173.479 174.700 -0.039 0.000 1.073 216 T CA -0.719 61.371 62.100 -0.017 0.000 0.999 216 T CB 1.350 70.224 68.868 0.009 0.000 1.098 216 T HN 0.362 nan 8.240 nan 0.000 0.477 217 W N 1.201 122.580 121.300 0.132 0.000 2.438 217 W HA 0.592 5.247 4.660 -0.009 0.000 0.324 217 W C 0.411 177.026 176.519 0.160 0.000 1.119 217 W CA -0.517 56.940 57.345 0.186 0.000 1.221 217 W CB 1.509 31.073 29.460 0.174 0.000 1.253 217 W HN 0.631 nan 8.180 nan 0.000 0.555 218 Q N 2.395 122.489 119.800 0.489 0.000 2.413 218 Q HA 0.498 4.836 4.340 -0.003 0.000 0.276 218 Q C -0.664 175.460 176.000 0.207 0.000 1.099 218 Q CA -1.356 54.605 55.803 0.263 0.000 0.814 218 Q CB 2.848 31.668 28.738 0.138 0.000 1.379 218 Q HN 0.210 nan 8.270 nan 0.000 0.436 219 R N 1.816 122.316 120.500 -0.001 0.000 2.393 219 R HA 0.133 4.471 4.340 -0.003 0.000 0.315 219 R C -1.081 175.119 176.300 -0.167 0.000 0.952 219 R CA -0.072 55.847 56.100 -0.301 0.000 0.842 219 R CB 0.605 30.659 30.300 -0.409 0.000 1.163 219 R HN 0.728 nan 8.270 nan 0.000 0.450 220 D N 3.339 123.646 120.400 -0.155 0.000 2.701 220 D HA -0.202 4.436 4.640 -0.003 0.000 0.235 220 D C 0.735 177.020 176.300 -0.025 0.000 1.155 220 D CA 1.861 55.819 54.000 -0.069 0.000 0.649 220 D CB -0.923 39.833 40.800 -0.073 0.000 1.050 220 D HN 1.047 nan 8.370 nan 0.000 0.425 221 G N -0.134 108.669 108.800 0.005 0.000 2.176 221 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.253 221 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.253 221 G C 0.090 174.980 174.900 -0.016 0.000 0.979 221 G CA 0.636 45.743 45.100 0.011 0.000 0.641 221 G HN 0.660 nan 8.290 nan 0.000 0.530 222 E N 0.515 120.706 120.200 -0.015 0.000 2.238 222 E HA 0.492 4.840 4.350 -0.003 0.000 0.267 222 E C -0.870 175.731 176.600 0.001 0.000 0.887 222 E CA -0.982 55.407 56.400 -0.018 0.000 0.769 222 E CB 1.024 30.715 29.700 -0.014 0.000 1.187 222 E HN 0.032 nan 8.360 nan 0.000 0.416 223 D N 2.544 122.941 120.400 -0.004 0.000 2.472 223 D HA 0.007 4.645 4.640 -0.003 0.000 0.237 223 D C -0.642 175.698 176.300 0.066 0.000 1.141 223 D CA 0.728 54.746 54.000 0.030 0.000 0.875 223 D CB 0.868 41.674 40.800 0.010 0.000 1.192 223 D HN 0.331 nan 8.370 nan 0.000 0.450 224 Q N 0.498 120.374 119.800 0.127 0.000 2.310 224 Q HA 0.339 4.677 4.340 -0.003 0.000 0.270 224 Q C 0.077 176.164 176.000 0.145 0.000 1.025 224 Q CA -0.481 55.403 55.803 0.135 0.000 0.772 224 Q CB 1.180 30.028 28.738 0.184 0.000 1.253 224 Q HN 0.556 nan 8.270 nan 0.000 0.450 225 T N -0.736 113.874 114.554 0.093 0.000 2.978 225 T HA 0.153 4.501 4.350 -0.003 0.000 0.248 225 T C 0.421 175.152 174.700 0.051 0.000 1.018 225 T CA -0.269 61.879 62.100 0.081 0.000 1.026 225 T CB 0.302 69.203 68.868 0.056 0.000 1.032 225 T HN 0.448 nan 8.240 nan 0.000 0.485 226 Q N 2.279 122.102 119.800 0.039 0.000 2.386 226 Q HA 0.082 4.420 4.340 -0.003 0.000 0.282 226 Q C 0.098 176.097 176.000 -0.002 0.000 1.050 226 Q CA 0.582 56.396 55.803 0.018 0.000 0.918 226 Q CB 0.013 28.763 28.738 0.019 0.000 1.266 226 Q HN 0.461 nan 8.270 nan 0.000 0.423 227 D N -0.110 120.276 120.400 -0.022 0.000 2.911 227 D HA -0.147 4.491 4.640 -0.003 0.000 0.227 227 D C -0.148 176.097 176.300 -0.091 0.000 1.164 227 D CA 1.558 55.521 54.000 -0.060 0.000 0.782 227 D CB -1.208 39.545 40.800 -0.079 0.000 1.094 227 D HN 0.738 nan 8.370 nan 0.000 0.425 228 T N -1.810 112.718 114.554 -0.043 0.000 2.940 228 T HA 0.663 5.011 4.350 -0.003 0.000 0.288 228 T C -0.115 174.601 174.700 0.025 0.000 1.033 228 T CA -0.866 61.218 62.100 -0.026 0.000 1.033 228 T CB 3.083 71.988 68.868 0.062 0.000 1.079 228 T HN 0.229 nan 8.240 nan 0.000 0.496 229 E N 1.409 121.658 120.200 0.082 0.000 2.356 229 E HA 0.716 5.064 4.350 -0.003 0.000 0.275 229 E C -1.052 175.596 176.600 0.079 0.000 0.904 229 E CA -1.325 55.126 56.400 0.084 0.000 0.757 229 E CB 2.131 31.909 29.700 0.130 0.000 1.232 229 E HN 0.864 nan 8.360 nan 0.000 0.442 230 L N -0.652 120.505 121.223 -0.111 0.000 2.415 230 L HA 0.846 5.184 4.340 -0.003 0.000 0.256 230 L C -0.643 175.879 176.870 -0.580 0.000 1.010 230 L CA -1.334 53.307 54.840 -0.332 0.000 0.826 230 L CB 1.771 43.736 42.059 -0.158 0.000 1.405 230 L HN 0.601 nan 8.230 nan 0.000 0.410 231 V N -1.629 117.727 119.914 -0.931 0.000 2.713 231 V HA 0.546 4.665 4.120 -0.003 0.000 0.307 231 V C 0.194 176.056 176.094 -0.387 0.000 1.052 231 V CA -0.693 61.187 62.300 -0.700 0.000 0.967 231 V CB 1.431 32.715 31.823 -0.899 0.000 1.019 231 V HN 0.824 nan 8.190 nan 0.000 0.459 232 E N 1.431 121.488 120.200 -0.239 0.000 2.413 232 E HA 0.157 4.506 4.350 -0.003 0.000 0.263 232 E C 0.309 176.857 176.600 -0.087 0.000 1.015 232 E CA 0.133 56.453 56.400 -0.133 0.000 0.916 232 E CB 0.587 30.235 29.700 -0.087 0.000 0.947 232 E HN 0.850 nan 8.360 nan 0.000 0.440 233 T N 3.869 118.411 114.554 -0.020 0.000 2.934 233 T HA 0.097 4.445 4.350 -0.003 0.000 0.306 233 T C 0.642 175.405 174.700 0.106 0.000 1.042 233 T CA 0.339 62.489 62.100 0.083 0.000 1.145 233 T CB 0.111 69.043 68.868 0.108 0.000 0.982 233 T HN 0.364 nan 8.240 nan 0.000 0.544 234 R N 2.902 123.503 120.500 0.168 0.000 2.725 234 R HA 0.564 4.902 4.340 -0.003 0.000 0.277 234 R C -3.328 173.085 176.300 0.188 0.000 0.987 234 R CA -2.489 53.705 56.100 0.158 0.000 0.901 234 R CB 1.489 31.839 30.300 0.083 0.000 1.207 234 R HN 0.266 nan 8.270 nan 0.000 0.463 235 P HA 0.091 nan 4.420 nan 0.000 0.281 235 P C 0.041 177.237 177.300 -0.173 0.000 1.252 235 P CA -0.148 62.843 63.100 -0.183 0.000 0.778 235 P CB 1.650 33.285 31.700 -0.107 0.000 0.895 236 A N 3.356 126.008 122.820 -0.281 0.000 2.014 236 A HA 0.243 4.561 4.320 -0.003 0.000 0.218 236 A C 1.692 179.202 177.584 -0.124 0.000 1.163 236 A CA 1.453 53.400 52.037 -0.149 0.000 0.652 236 A CB -1.287 17.623 19.000 -0.149 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.449 237 G N -0.238 108.461 108.800 -0.168 0.000 2.176 237 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.232 237 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.232 237 G C 0.186 175.023 174.900 -0.104 0.000 0.986 237 G CA 0.786 45.819 45.100 -0.112 0.000 0.643 237 G HN 0.874 nan 8.290 nan 0.000 0.522 238 D N -0.642 119.681 120.400 -0.127 0.000 2.538 238 D HA 0.454 5.092 4.640 -0.003 0.000 0.231 238 D C 1.577 177.814 176.300 -0.105 0.000 1.229 238 D CA 0.314 54.258 54.000 -0.094 0.000 0.828 238 D CB -0.253 40.505 40.800 -0.071 0.000 1.035 238 D HN 1.509 nan 8.370 nan 0.000 0.495 239 G N 0.082 108.790 108.800 -0.153 0.000 2.176 239 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.253 239 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.253 239 G C 0.466 175.278 174.900 -0.146 0.000 0.979 239 G CA 0.519 45.545 45.100 -0.122 0.000 0.641 239 G HN 0.848 nan 8.290 nan 0.000 0.530 240 T N -1.859 112.529 114.554 -0.277 0.000 2.938 240 T HA 0.833 5.181 4.350 -0.003 0.000 0.285 240 T C -0.212 174.036 174.700 -0.754 0.000 1.028 240 T CA -0.886 61.051 62.100 -0.272 0.000 1.005 240 T CB 2.290 71.090 68.868 -0.112 0.000 1.157 240 T HN 0.413 nan 8.240 nan 0.000 0.550 241 F N -0.268 119.411 119.950 -0.451 0.000 2.598 241 F HA 0.644 5.170 4.527 -0.001 0.000 0.327 241 F C 0.330 175.567 175.800 -0.938 0.000 1.057 241 F CA -0.988 56.614 58.000 -0.663 0.000 0.957 241 F CB 2.349 40.938 39.000 -0.684 0.000 1.278 241 F HN 0.576 nan 8.300 nan 0.000 0.484 242 Q N 0.913 120.593 119.800 -0.201 0.000 2.421 242 Q HA 0.655 4.993 4.340 -0.003 0.000 0.280 242 Q C -1.482 174.743 176.000 0.375 0.000 1.085 242 Q CA -1.321 54.582 55.803 0.166 0.000 0.807 242 Q CB 3.787 32.666 28.738 0.235 0.000 1.405 242 Q HN 0.532 nan 8.270 nan 0.000 0.419 243 K N 1.211 121.889 120.400 0.464 0.000 2.568 243 K HA 0.518 4.836 4.320 -0.003 0.000 0.273 243 K C -1.979 174.690 176.600 0.116 0.000 0.951 243 K CA -0.631 55.772 56.287 0.192 0.000 0.854 243 K CB 1.916 34.531 32.500 0.191 0.000 1.424 243 K HN 0.742 nan 8.250 nan 0.000 0.427 244 W N 0.771 121.969 121.300 -0.169 0.000 3.083 244 W HA 0.829 5.493 4.660 0.006 0.000 0.333 244 W C -1.875 174.524 176.519 -0.199 0.000 1.217 244 W CA -1.109 56.021 57.345 -0.359 0.000 1.170 244 W CB 1.282 30.174 29.460 -0.946 0.000 1.437 244 W HN 0.686 nan 8.180 nan 0.000 0.557 245 A N 1.202 124.222 122.820 0.334 0.000 2.422 245 A HA 0.893 5.211 4.320 -0.003 0.000 0.302 245 A C -1.399 176.609 177.584 0.706 0.000 1.041 245 A CA -0.471 51.825 52.037 0.431 0.000 0.708 245 A CB 1.402 20.562 19.000 0.267 0.000 1.257 245 A HN 1.332 nan 8.150 nan 0.000 0.414 246 A N 0.704 123.885 122.820 0.601 0.000 2.469 246 A HA 0.889 5.207 4.320 -0.003 0.000 0.299 246 A C -1.186 176.301 177.584 -0.162 0.000 1.098 246 A CA -0.640 51.552 52.037 0.257 0.000 0.737 246 A CB 1.727 20.762 19.000 0.060 0.000 1.312 246 A HN 2.098 nan 8.150 nan 0.000 0.414 247 V N 1.376 120.928 119.914 -0.604 0.000 2.841 247 V HA 0.608 4.726 4.120 -0.003 0.000 0.310 247 V C -1.125 174.623 176.094 -0.577 0.000 1.090 247 V CA -0.476 61.384 62.300 -0.734 0.000 0.930 247 V CB 2.163 33.211 31.823 -1.292 0.000 1.014 247 V HN 0.853 nan 8.190 nan 0.000 0.425 248 V N 6.629 126.295 119.914 -0.414 0.000 2.439 248 V HA 0.674 4.792 4.120 -0.003 0.000 0.282 248 V C -0.067 175.788 176.094 -0.398 0.000 1.039 248 V CA -0.015 62.077 62.300 -0.346 0.000 0.913 248 V CB 1.470 33.165 31.823 -0.214 0.000 0.983 248 V HN 0.954 nan 8.190 nan 0.000 0.460 249 V N 3.281 122.950 119.914 -0.410 0.000 3.007 249 V HA 0.737 4.855 4.120 -0.003 0.000 0.311 249 V C -2.968 173.016 176.094 -0.184 0.000 1.120 249 V CA -2.936 59.111 62.300 -0.422 0.000 0.980 249 V CB 2.197 33.556 31.823 -0.774 0.000 1.033 249 V HN 0.647 nan 8.190 nan 0.000 0.429 250 P HA 0.260 nan 4.420 nan 0.000 0.271 250 P C -0.089 177.227 177.300 0.026 0.000 1.226 250 P CA 0.347 63.451 63.100 0.007 0.000 0.765 250 P CB 0.486 32.217 31.700 0.051 0.000 0.835 251 S N 2.588 118.312 115.700 0.040 0.000 2.546 251 S HA 0.305 4.773 4.470 -0.003 0.000 0.290 251 S C 1.639 176.292 174.600 0.087 0.000 1.290 251 S CA 0.926 59.166 58.200 0.066 0.000 1.069 251 S CB -0.385 62.851 63.200 0.061 0.000 0.846 251 S HN 0.916 nan 8.310 nan 0.000 0.495 252 G N 2.409 111.270 108.800 0.101 0.000 2.234 252 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.235 252 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.235 252 G C 0.349 175.323 174.900 0.123 0.000 0.997 252 G CA -0.055 45.107 45.100 0.103 0.000 0.623 252 G HN 0.613 nan 8.290 nan 0.000 0.514 253 E N 0.445 120.730 120.200 0.143 0.000 2.501 253 E HA 0.265 4.613 4.350 -0.003 0.000 0.200 253 E C 1.616 178.395 176.600 0.298 0.000 1.016 253 E CA 0.283 56.803 56.400 0.199 0.000 0.921 253 E CB 0.332 30.165 29.700 0.221 0.000 1.034 253 E HN 0.589 nan 8.360 nan 0.000 0.468 254 E N 1.560 121.906 120.200 0.243 0.000 2.130 254 E HA -0.226 4.123 4.350 -0.003 0.000 0.196 254 E C 1.925 178.766 176.600 0.401 0.000 0.998 254 E CA 1.346 57.922 56.400 0.292 0.000 0.806 254 E CB -0.047 29.812 29.700 0.266 0.000 0.738 254 E HN 0.225 nan 8.360 nan 0.000 0.459 255 Q N 0.713 120.695 119.800 0.303 0.000 2.436 255 Q HA -0.098 4.240 4.340 -0.003 0.000 0.209 255 Q C 1.293 177.416 176.000 0.205 0.000 0.965 255 Q CA 1.010 56.958 55.803 0.243 0.000 0.910 255 Q CB -0.155 28.678 28.738 0.159 0.000 0.980 255 Q HN 0.310 nan 8.270 nan 0.000 0.491 256 R N -0.465 120.152 120.500 0.195 0.000 2.276 256 R HA 0.074 4.412 4.340 -0.003 0.000 0.203 256 R C -0.029 176.208 176.300 -0.105 0.000 1.017 256 R CA 0.374 56.466 56.100 -0.013 0.000 1.010 256 R CB 0.029 30.209 30.300 -0.200 0.000 0.900 256 R HN 0.233 nan 8.270 nan 0.000 0.469 257 Y N 0.606 121.031 120.300 0.207 0.000 2.330 257 Y HA 0.220 4.767 4.550 -0.005 0.000 0.336 257 Y C 0.461 176.618 175.900 0.428 0.000 1.036 257 Y CA -0.716 57.577 58.100 0.322 0.000 1.125 257 Y CB 1.842 40.447 38.460 0.243 0.000 1.194 257 Y HN -0.119 nan 8.280 nan 0.000 0.469 258 T N -0.575 114.311 114.554 0.554 0.000 2.861 258 T HA 0.428 4.776 4.350 -0.003 0.000 0.287 258 T C -0.975 173.752 174.700 0.045 0.000 1.003 258 T CA -0.850 61.407 62.100 0.263 0.000 0.977 258 T CB 1.116 70.051 68.868 0.112 0.000 0.996 258 T HN 0.759 nan 8.240 nan 0.000 0.448 259 c N 4.412 122.734 118.600 -0.463 0.000 2.330 259 c HA 0.544 5.112 4.570 -0.003 0.000 0.344 259 c C -0.224 173.537 174.090 -0.548 0.000 1.273 259 c CA -0.373 55.477 56.329 -0.799 0.000 1.879 259 c CB -0.967 40.908 42.510 -1.058 0.000 2.376 259 c HN 0.983 nan 8.230 nan 0.000 0.534 260 H N 4.371 123.270 119.070 -0.284 0.000 2.481 260 H HA 0.501 5.055 4.556 -0.003 0.000 0.333 260 H C -0.773 174.462 175.328 -0.154 0.000 1.066 260 H CA -0.321 55.634 56.048 -0.155 0.000 1.209 260 H CB 1.821 31.526 29.762 -0.096 0.000 1.445 260 H HN 0.502 nan 8.280 nan 0.000 0.488 261 V N 4.401 124.286 119.914 -0.048 0.000 2.409 261 V HA 0.198 4.316 4.120 -0.003 0.000 0.291 261 V C -0.248 175.826 176.094 -0.034 0.000 1.020 261 V CA -0.784 61.472 62.300 -0.072 0.000 0.848 261 V CB 1.777 33.541 31.823 -0.098 0.000 0.990 261 V HN 0.727 nan 8.190 nan 0.000 0.430 262 Q N 4.148 123.926 119.800 -0.038 0.000 2.322 262 Q HA 0.614 4.952 4.340 -0.003 0.000 0.265 262 Q C -0.928 175.075 176.000 0.006 0.000 0.985 262 Q CA -0.518 55.275 55.803 -0.018 0.000 0.849 262 Q CB 2.421 31.141 28.738 -0.030 0.000 1.274 262 Q HN 0.814 nan 8.270 nan 0.000 0.449 263 H N 1.075 120.086 119.070 -0.098 0.000 3.079 263 H HA 0.037 4.590 4.556 -0.005 0.000 0.356 263 H C -0.161 175.137 175.328 -0.051 0.000 1.221 263 H CA -0.225 55.762 56.048 -0.103 0.000 1.185 263 H CB 2.094 31.773 29.762 -0.138 0.000 1.882 263 H HN 0.905 nan 8.280 nan 0.000 0.543 264 E N 2.283 122.133 120.200 -0.583 0.000 2.209 264 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 264 E C 1.459 177.995 176.600 -0.106 0.000 0.993 264 E CA 1.421 57.637 56.400 -0.307 0.000 0.819 264 E CB -0.254 29.240 29.700 -0.344 0.000 0.745 264 E HN 0.770 nan 8.360 nan 0.000 0.477 265 G N 0.506 109.330 108.800 0.041 0.000 2.534 265 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.217 265 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.217 265 G C 0.567 175.563 174.900 0.160 0.000 1.128 265 G CA -0.005 45.226 45.100 0.219 0.000 0.784 265 G HN 0.107 nan 8.290 nan 0.000 0.542 266 L N 1.384 122.684 121.223 0.128 0.000 2.265 266 L HA 0.290 4.628 4.340 -0.003 0.000 0.289 266 L C -1.136 175.757 176.870 0.038 0.000 1.033 266 L CA -1.842 53.044 54.840 0.077 0.000 0.814 266 L CB 2.228 44.330 42.059 0.071 0.000 1.203 266 L HN -0.068 nan 8.230 nan 0.000 0.423 267 P HA -0.048 nan 4.420 nan 0.000 0.221 267 P C -0.268 177.039 177.300 0.012 0.000 1.150 267 P CA 1.078 64.188 63.100 0.017 0.000 0.800 267 P CB 0.392 32.103 31.700 0.019 0.000 0.787 268 K N -0.003 120.407 120.400 0.017 0.000 2.427 268 K HA 0.458 4.776 4.320 -0.003 0.000 0.252 268 K C -2.858 173.753 176.600 0.019 0.000 0.931 268 K CA -2.387 53.910 56.287 0.015 0.000 0.793 268 K CB 1.700 34.209 32.500 0.015 0.000 1.211 268 K HN -0.186 nan 8.250 nan 0.000 0.426 269 P HA 0.049 nan 4.420 nan 0.000 0.267 269 P C -0.478 176.831 177.300 0.015 0.000 1.200 269 P CA 0.014 63.127 63.100 0.023 0.000 0.772 269 P CB 0.473 32.198 31.700 0.042 0.000 0.855 270 L N 1.625 122.843 121.223 -0.008 0.000 2.357 270 L HA 0.437 4.775 4.340 -0.003 0.000 0.273 270 L C 0.523 177.328 176.870 -0.108 0.000 1.080 270 L CA -0.200 54.617 54.840 -0.038 0.000 0.803 270 L CB 1.029 43.066 42.059 -0.037 0.000 1.174 270 L HN 0.281 nan 8.230 nan 0.000 0.443 271 T N 3.174 117.643 114.554 -0.142 0.000 2.812 271 T HA 0.632 4.980 4.350 -0.003 0.000 0.282 271 T C -0.514 174.071 174.700 -0.192 0.000 0.990 271 T CA -0.441 61.479 62.100 -0.300 0.000 0.960 271 T CB 1.419 70.120 68.868 -0.279 0.000 0.948 271 T HN 0.130 nan 8.240 nan 0.000 0.438 272 L N 2.761 123.859 121.223 -0.208 0.000 2.334 272 L HA 0.741 5.080 4.340 -0.003 0.000 0.273 272 L C 0.166 177.034 176.870 -0.004 0.000 1.013 272 L CA -0.666 54.130 54.840 -0.073 0.000 0.816 272 L CB 1.710 43.748 42.059 -0.035 0.000 1.278 272 L HN 0.436 nan 8.230 nan 0.000 0.431 273 R N 1.155 121.711 120.500 0.092 0.000 2.651 273 R HA 0.250 4.588 4.340 -0.003 0.000 0.278 273 R C -1.228 175.222 176.300 0.249 0.000 1.010 273 R CA -0.622 55.595 56.100 0.195 0.000 0.896 273 R CB 1.685 32.063 30.300 0.130 0.000 1.211 273 R HN 0.733 nan 8.270 nan 0.000 0.456 274 W N 0.000 121.393 121.300 0.155 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 274 W CA 0.000 57.412 57.345 0.111 0.000 1.226 274 W CB 0.000 29.537 29.460 0.128 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535