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 3dy3_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.754 174.700 0.090 0.000 1.109 1 T CA 0.000 62.152 62.100 0.086 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 2.654 117.252 114.554 0.073 0.000 3.011 2 T HA 0.761 5.111 4.350 0.000 0.000 0.303 2 T C -0.641 174.088 174.700 0.048 0.000 0.997 2 T CA -0.848 61.291 62.100 0.065 0.000 1.007 2 T CB 1.627 70.544 68.868 0.081 0.000 1.017 2 T HN 0.890 nan 8.240 nan 0.000 0.443 3 T N 2.095 116.668 114.554 0.031 0.000 2.952 3 T HA 0.806 5.156 4.350 0.000 0.000 0.305 3 T C -0.825 173.885 174.700 0.017 0.000 1.064 3 T CA -0.998 61.122 62.100 0.034 0.000 1.008 3 T CB 1.452 70.346 68.868 0.043 0.000 1.078 3 T HN 0.586 nan 8.240 nan 0.000 0.459 4 L N -0.365 120.880 121.223 0.036 0.000 2.359 4 L HA 1.069 5.409 4.340 0.000 0.000 0.256 4 L C -1.432 175.490 176.870 0.087 0.000 1.026 4 L CA -1.432 53.437 54.840 0.048 0.000 0.828 4 L CB 1.178 43.260 42.059 0.038 0.000 1.406 4 L HN 1.248 nan 8.230 nan 0.000 0.413 5 A N 1.856 124.757 122.820 0.135 0.000 2.512 5 A HA 0.749 5.069 4.320 0.000 0.000 0.294 5 A C -1.466 176.224 177.584 0.177 0.000 1.054 5 A CA -0.381 51.711 52.037 0.091 0.000 0.756 5 A CB 1.079 20.151 19.000 0.120 0.000 1.293 5 A HN 1.006 nan 8.150 nan 0.000 0.395 6 F N -0.187 119.826 119.950 0.105 0.000 2.599 6 F HA 0.870 5.397 4.527 0.000 0.000 0.311 6 F C -0.388 175.541 175.800 0.215 0.000 1.076 6 F CA -1.062 56.994 58.000 0.093 0.000 0.937 6 F CB 1.452 40.469 39.000 0.027 0.000 1.282 6 F HN 0.579 nan 8.300 nan 0.000 0.460 7 R N 2.226 123.009 120.500 0.472 0.000 2.404 7 R HA 0.748 5.088 4.340 0.000 0.000 0.291 7 R C -1.329 175.315 176.300 0.575 0.000 1.025 7 R CA -0.572 55.791 56.100 0.438 0.000 0.991 7 R CB 1.344 31.886 30.300 0.403 0.000 1.053 7 R HN 0.853 nan 8.270 nan 0.000 0.479 8 F N -0.911 118.878 119.950 -0.269 0.000 2.817 8 F HA 0.183 4.710 4.527 0.000 0.000 0.317 8 F C -0.875 174.015 175.800 -1.518 0.000 1.168 8 F CA -1.450 55.952 58.000 -0.997 0.000 0.911 8 F CB 1.051 39.875 39.000 -0.293 0.000 1.337 8 F HN 0.263 nan 8.300 nan 0.000 0.464 9 Q N 2.845 121.425 119.800 -2.034 0.000 2.851 9 Q HA -0.100 4.240 4.340 0.000 0.000 0.319 9 Q C 0.351 175.846 176.000 -0.842 0.000 1.225 9 Q CA 0.461 55.601 55.803 -1.105 0.000 1.110 9 Q CB 0.271 28.701 28.738 -0.514 0.000 1.128 9 Q HN 0.772 nan 8.270 nan 0.000 0.440 10 K N 2.220 122.671 120.400 0.086 0.000 2.683 10 K HA -0.195 4.125 4.320 0.000 0.000 0.195 10 K C 0.854 177.505 176.600 0.086 0.000 1.044 10 K CA 1.278 57.610 56.287 0.074 0.000 0.911 10 K CB -0.655 31.879 32.500 0.058 0.000 0.769 10 K HN 0.688 nan 8.250 nan 0.000 0.518 11 G N -0.751 107.620 108.800 -0.715 0.000 3.392 11 G HA2 0.690 4.650 3.960 0.000 0.000 0.185 11 G HA3 0.690 4.650 3.960 0.000 0.000 0.185 11 G C -0.878 174.092 174.900 0.117 0.000 1.206 11 G CA -0.777 44.293 45.100 -0.050 0.000 0.776 11 G HN 0.107 nan 8.290 nan 0.000 0.697 12 I N 0.822 121.620 120.570 0.381 0.000 2.647 12 I HA 0.418 4.588 4.170 0.000 0.000 0.295 12 I C -1.160 175.106 176.117 0.247 0.000 1.078 12 I CA -0.727 60.748 61.300 0.291 0.000 1.048 12 I CB 2.528 40.633 38.000 0.176 0.000 1.239 12 I HN 0.076 nan 8.210 nan 0.000 0.421 13 I N 5.796 126.219 120.570 -0.246 0.000 2.404 13 I HA 0.440 4.610 4.170 0.000 0.000 0.293 13 I C -0.380 175.561 176.117 -0.294 0.000 0.992 13 I CA -0.716 60.348 61.300 -0.395 0.000 1.149 13 I CB 1.848 39.219 38.000 -1.049 0.000 1.315 13 I HN 0.152 nan 8.210 nan 0.000 0.446 14 V N 5.437 125.338 119.914 -0.021 0.000 2.444 14 V HA 0.782 4.902 4.120 0.000 0.000 0.294 14 V C 0.016 176.177 176.094 0.111 0.000 1.022 14 V CA -0.600 61.719 62.300 0.032 0.000 0.850 14 V CB 1.661 33.505 31.823 0.035 0.000 0.992 14 V HN 0.867 nan 8.190 nan 0.000 0.426 15 A N 4.806 127.676 122.820 0.083 0.000 2.374 15 A HA 0.976 5.296 4.320 0.000 0.000 0.305 15 A C -0.719 176.920 177.584 0.092 0.000 1.053 15 A CA -0.522 51.582 52.037 0.111 0.000 0.726 15 A CB 1.988 21.041 19.000 0.089 0.000 1.229 15 A HN 1.530 nan 8.150 nan 0.000 0.431 16 V N -0.054 119.924 119.914 0.106 0.000 3.160 16 V HA 0.830 4.950 4.120 0.000 0.000 0.310 16 V C -0.614 175.528 176.094 0.081 0.000 1.181 16 V CA -0.598 61.750 62.300 0.079 0.000 1.047 16 V CB 1.927 33.789 31.823 0.065 0.000 1.068 16 V HN 0.991 nan 8.190 nan 0.000 0.441 17 D N 0.735 121.173 120.400 0.063 0.000 2.564 17 D HA 0.507 5.147 4.640 0.000 0.000 0.273 17 D C 0.235 176.563 176.300 0.047 0.000 1.192 17 D CA 0.123 54.155 54.000 0.054 0.000 1.080 17 D CB 1.898 42.725 40.800 0.045 0.000 1.160 17 D HN 1.231 nan 8.370 nan 0.000 0.607 18 S N -1.735 113.985 115.700 0.033 0.000 3.041 18 S HA 0.185 4.655 4.470 0.000 0.000 0.250 18 S C 0.139 174.742 174.600 0.006 0.000 0.898 18 S CA -0.833 57.381 58.200 0.024 0.000 1.100 18 S CB 0.074 63.290 63.200 0.027 0.000 1.149 18 S HN 0.560 nan 8.310 nan 0.000 0.540 19 R N 1.220 121.724 120.500 0.006 0.000 2.486 19 R HA 0.794 5.134 4.340 0.000 0.000 0.286 19 R C -0.955 175.343 176.300 -0.003 0.000 0.999 19 R CA -0.204 55.890 56.100 -0.010 0.000 0.993 19 R CB 1.280 31.576 30.300 -0.007 0.000 1.084 19 R HN 0.378 nan 8.270 nan 0.000 0.487 20 A N 2.448 125.250 122.820 -0.029 0.000 2.335 20 A HA 0.475 4.795 4.320 0.000 0.000 0.304 20 A C -0.952 176.605 177.584 -0.046 0.000 1.118 20 A CA -0.691 51.332 52.037 -0.023 0.000 0.757 20 A CB 1.507 20.495 19.000 -0.020 0.000 1.188 20 A HN 0.792 nan 8.150 nan 0.000 0.460 21 T N -0.538 114.008 114.554 -0.013 0.000 2.863 21 T HA 0.761 5.111 4.350 0.000 0.000 0.285 21 T C -0.324 174.390 174.700 0.023 0.000 1.009 21 T CA -0.157 61.945 62.100 0.003 0.000 0.989 21 T CB 1.866 70.787 68.868 0.088 0.000 1.004 21 T HN 1.577 nan 8.240 nan 0.000 0.455 22 A N 2.019 124.912 122.820 0.123 0.000 2.508 22 A HA 0.836 5.156 4.320 0.000 0.000 0.336 22 A C 1.132 178.811 177.584 0.158 0.000 1.360 22 A CA 0.071 52.194 52.037 0.143 0.000 0.841 22 A CB -0.574 18.576 19.000 0.250 0.000 1.136 22 A HN 2.101 nan 8.150 nan 0.000 0.489 23 G N 2.342 111.178 108.800 0.060 0.000 2.536 23 G HA2 -0.314 3.646 3.960 0.000 0.000 0.277 23 G HA3 -0.314 3.646 3.960 0.000 0.000 0.277 23 G C 0.666 175.669 174.900 0.172 0.000 1.155 23 G CA 0.408 45.558 45.100 0.083 0.000 0.960 23 G HN 0.652 nan 8.290 nan 0.000 0.544 24 N N 0.354 119.185 118.700 0.218 0.000 2.325 24 N HA 0.062 4.802 4.740 0.000 0.000 0.182 24 N C 0.632 176.295 175.510 0.255 0.000 1.088 24 N CA 0.434 53.630 53.050 0.243 0.000 0.879 24 N CB 0.174 38.768 38.487 0.178 0.000 0.983 24 N HN 0.596 nan 8.380 nan 0.000 0.471 25 W N 2.709 124.047 121.300 0.063 0.000 2.356 25 W HA 0.187 4.847 4.660 -0.000 0.000 0.311 25 W C -0.894 175.655 176.519 0.050 0.000 1.328 25 W CA -0.272 57.098 57.345 0.043 0.000 1.251 25 W CB 0.633 30.108 29.460 0.025 0.000 1.280 25 W HN -0.370 nan 8.180 nan 0.000 0.524 26 V N 9.079 128.583 119.914 -0.685 0.000 2.356 26 V HA 0.033 4.153 4.120 0.000 0.000 0.258 26 V C 1.221 176.629 176.094 -1.143 0.000 1.065 26 V CA 0.567 62.472 62.300 -0.658 0.000 0.935 26 V CB 0.108 31.660 31.823 -0.451 0.000 1.061 26 V HN 0.787 nan 8.190 nan 0.000 0.484 27 A N 3.995 126.398 122.820 -0.696 0.000 1.968 27 A HA 0.188 4.508 4.320 0.000 0.000 0.217 27 A C 1.163 178.625 177.584 -0.204 0.000 1.169 27 A CA 1.244 53.066 52.037 -0.358 0.000 0.638 27 A CB 0.136 19.147 19.000 0.018 0.000 0.812 27 A HN 0.780 nan 8.150 nan 0.000 0.446 28 S N -2.439 113.150 115.700 -0.185 0.000 2.552 28 S HA 0.440 4.910 4.470 0.000 0.000 0.272 28 S C -1.041 173.502 174.600 -0.094 0.000 1.150 28 S CA -0.555 57.580 58.200 -0.109 0.000 0.849 28 S CB 1.043 64.217 63.200 -0.044 0.000 1.113 28 S HN 0.256 nan 8.310 nan 0.000 0.458 29 Q N 1.482 121.240 119.800 -0.070 0.000 2.118 29 Q HA 0.168 4.508 4.340 0.000 0.000 0.219 29 Q C -0.006 175.981 176.000 -0.022 0.000 0.794 29 Q CA 0.173 55.946 55.803 -0.050 0.000 1.035 29 Q CB 1.293 29.995 28.738 -0.059 0.000 1.177 29 Q HN 0.802 nan 8.270 nan 0.000 0.478 30 T N -2.540 112.004 114.554 -0.017 0.000 3.483 30 T HA 0.419 4.769 4.350 0.000 0.000 0.258 30 T C -0.089 174.612 174.700 0.001 0.000 1.013 30 T CA -0.282 61.816 62.100 -0.003 0.000 1.078 30 T CB -0.010 68.857 68.868 -0.002 0.000 1.111 30 T HN -0.182 nan 8.240 nan 0.000 0.538 31 V N 1.491 121.407 119.914 0.003 0.000 2.472 31 V HA 0.524 4.644 4.120 0.000 0.000 0.290 31 V C -0.041 176.059 176.094 0.010 0.000 1.037 31 V CA -0.993 61.310 62.300 0.004 0.000 0.908 31 V CB 1.495 33.320 31.823 0.004 0.000 0.985 31 V HN 0.347 nan 8.190 nan 0.000 0.454 32 K N 3.444 123.845 120.400 0.001 0.000 2.250 32 K HA 0.305 4.625 4.320 0.000 0.000 0.285 32 K C 0.687 177.280 176.600 -0.012 0.000 1.097 32 K CA 0.145 56.429 56.287 -0.004 0.000 0.913 32 K CB 0.347 32.830 32.500 -0.030 0.000 1.179 32 K HN 0.458 nan 8.250 nan 0.000 0.462 33 K N 0.754 121.155 120.400 0.002 0.000 2.444 33 K HA 0.098 4.418 4.320 0.000 0.000 0.193 33 K C -0.193 176.380 176.600 -0.046 0.000 1.024 33 K CA 0.137 56.420 56.287 -0.007 0.000 1.077 33 K CB 0.477 32.987 32.500 0.017 0.000 0.833 33 K HN 0.153 nan 8.250 nan 0.000 0.517 34 V N 2.332 122.191 119.914 -0.092 0.000 2.384 34 V HA 0.314 4.434 4.120 0.000 0.000 0.287 34 V C -0.252 175.682 176.094 -0.266 0.000 1.020 34 V CA -0.716 61.439 62.300 -0.242 0.000 0.850 34 V CB 1.549 33.096 31.823 -0.459 0.000 0.987 34 V HN 0.091 nan 8.190 nan 0.000 0.436 35 I N 4.062 124.488 120.570 -0.240 0.000 2.336 35 I HA 0.348 4.518 4.170 0.000 0.000 0.292 35 I C 0.378 176.340 176.117 -0.257 0.000 0.991 35 I CA -0.400 60.788 61.300 -0.187 0.000 1.227 35 I CB 1.620 39.567 38.000 -0.088 0.000 1.366 35 I HN 0.626 nan 8.210 nan 0.000 0.466 36 E N 6.432 126.486 120.200 -0.244 0.000 1.856 36 E HA 0.165 4.515 4.350 0.000 0.000 0.263 36 E C 1.025 177.622 176.600 -0.005 0.000 1.137 36 E CA -0.128 56.145 56.400 -0.211 0.000 1.007 36 E CB 0.430 30.039 29.700 -0.151 0.000 1.117 36 E HN 0.585 nan 8.360 nan 0.000 0.438 37 I N 2.032 122.603 120.570 0.003 0.000 2.145 37 I HA -0.357 3.813 4.170 0.000 0.000 0.244 37 I C 0.839 177.022 176.117 0.110 0.000 1.075 37 I CA 1.343 62.674 61.300 0.051 0.000 1.332 37 I CB -0.417 37.618 38.000 0.058 0.000 1.033 37 I HN 0.540 nan 8.210 nan 0.000 0.410 38 N N -2.800 116.029 118.700 0.215 0.000 3.261 38 N HA 0.162 4.902 4.740 0.000 0.000 0.248 38 N C -2.604 173.122 175.510 0.360 0.000 1.498 38 N CA -1.343 51.851 53.050 0.239 0.000 0.884 38 N CB 0.520 39.127 38.487 0.201 0.000 1.428 38 N HN -0.390 nan 8.380 nan 0.000 0.517 39 P HA 0.033 nan 4.420 nan 0.000 0.222 39 P C -0.200 176.627 177.300 -0.789 0.000 1.142 39 P CA 1.366 64.159 63.100 -0.512 0.000 0.788 39 P CB -0.117 31.159 31.700 -0.707 0.000 0.767 40 F N -2.993 117.012 119.950 0.091 0.000 2.746 40 F HA 0.289 4.816 4.527 0.000 0.000 0.320 40 F C 0.762 176.731 175.800 0.283 0.000 1.097 40 F CA -0.189 57.896 58.000 0.142 0.000 1.195 40 F CB 0.424 39.464 39.000 0.066 0.000 1.056 40 F HN -0.284 nan 8.300 nan 0.000 0.562 41 L N 1.507 123.013 121.223 0.472 0.000 2.408 41 L HA 0.601 4.941 4.340 0.000 0.000 0.268 41 L C -0.901 176.068 176.870 0.165 0.000 0.986 41 L CA -0.644 54.377 54.840 0.301 0.000 0.820 41 L CB 2.789 44.974 42.059 0.210 0.000 1.303 41 L HN -0.114 nan 8.230 nan 0.000 0.411 42 L N 1.440 122.687 121.223 0.040 0.000 2.370 42 L HA 0.855 5.195 4.340 0.000 0.000 0.266 42 L C -0.061 176.753 176.870 -0.092 0.000 1.002 42 L CA -0.646 54.095 54.840 -0.164 0.000 0.818 42 L CB 2.320 44.184 42.059 -0.326 0.000 1.325 42 L HN 0.685 nan 8.230 nan 0.000 0.418 43 G N -0.134 108.583 108.800 -0.139 0.000 2.591 43 G HA2 0.610 4.570 3.960 0.000 0.000 0.306 43 G HA3 0.610 4.570 3.960 0.000 0.000 0.306 43 G C -0.738 174.107 174.900 -0.093 0.000 1.334 43 G CA -0.356 44.704 45.100 -0.066 0.000 0.981 43 G HN 0.497 nan 8.290 nan 0.000 0.491 44 T N -0.524 114.006 114.554 -0.040 0.000 2.902 44 T HA 0.661 5.011 4.350 0.000 0.000 0.283 44 T C 0.132 174.832 174.700 0.000 0.000 1.009 44 T CA -0.729 61.354 62.100 -0.029 0.000 1.051 44 T CB 1.840 70.713 68.868 0.009 0.000 0.999 44 T HN 0.531 nan 8.240 nan 0.000 0.474 45 M N 2.765 122.367 119.600 0.002 0.000 2.101 45 M HA 0.631 5.111 4.480 0.000 0.000 0.340 45 M C -1.134 175.185 176.300 0.032 0.000 1.057 45 M CA -0.542 54.770 55.300 0.019 0.000 0.984 45 M CB 0.476 33.083 32.600 0.011 0.000 1.560 45 M HN 0.989 nan 8.290 nan 0.000 0.435 46 A N 3.978 126.823 122.820 0.042 0.000 2.488 46 A HA 0.886 5.206 4.320 0.000 0.000 0.298 46 A C 0.002 177.613 177.584 0.044 0.000 1.044 46 A CA 0.189 52.255 52.037 0.048 0.000 0.693 46 A CB 1.181 20.222 19.000 0.069 0.000 1.272 46 A HN 1.376 nan 8.150 nan 0.000 0.402 47 G N 0.934 109.754 108.800 0.033 0.000 2.826 47 G HA2 0.356 4.316 3.960 0.000 0.000 0.233 47 G HA3 0.356 4.316 3.960 0.000 0.000 0.233 47 G C 0.636 175.544 174.900 0.014 0.000 1.296 47 G CA 0.082 45.196 45.100 0.024 0.000 1.001 47 G HN 2.200 nan 8.290 nan 0.000 0.576 48 G N 0.234 109.044 108.800 0.018 0.000 2.320 48 G HA2 0.690 4.650 3.960 0.000 0.000 0.300 48 G HA3 0.690 4.650 3.960 0.000 0.000 0.300 48 G C 1.053 175.968 174.900 0.024 0.000 1.126 48 G CA 1.295 46.403 45.100 0.014 0.000 0.896 48 G HN 1.796 nan 8.290 nan 0.000 0.436 49 A N 3.420 126.251 122.820 0.018 0.000 1.859 49 A HA 0.029 4.349 4.320 0.000 0.000 0.217 49 A C 2.823 180.425 177.584 0.031 0.000 1.198 49 A CA 2.680 54.730 52.037 0.022 0.000 0.629 49 A CB -0.922 18.087 19.000 0.015 0.000 0.830 49 A HN 1.346 nan 8.150 nan 0.000 0.446 50 A N -0.228 122.602 122.820 0.017 0.000 1.892 50 A HA -0.269 4.051 4.320 0.000 0.000 0.218 50 A C 1.802 179.413 177.584 0.044 0.000 1.188 50 A CA 2.229 54.273 52.037 0.012 0.000 0.631 50 A CB -0.859 18.118 19.000 -0.039 0.000 0.822 50 A HN 0.511 nan 8.150 nan 0.000 0.447 51 D N -0.447 119.985 120.400 0.053 0.000 2.116 51 D HA -0.147 4.493 4.640 0.000 0.000 0.193 51 D C 2.114 178.552 176.300 0.231 0.000 0.998 51 D CA 1.640 55.731 54.000 0.151 0.000 0.836 51 D CB -0.712 40.157 40.800 0.115 0.000 0.951 51 D HN 0.484 nan 8.370 nan 0.000 0.449 52 C N 0.253 119.638 119.300 0.142 0.000 2.462 52 C HA -0.092 4.368 4.460 0.000 0.000 0.278 52 C C 2.726 177.792 174.990 0.126 0.000 1.253 52 C CA 0.494 59.592 59.018 0.133 0.000 1.713 52 C CB -0.988 26.796 27.740 0.073 0.000 2.049 52 C HN 0.427 nan 8.230 nan 0.000 0.477 53 Q N -0.270 119.581 119.800 0.085 0.000 2.077 53 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 53 Q C 2.012 178.044 176.000 0.053 0.000 0.989 53 Q CA 2.152 57.988 55.803 0.055 0.000 0.853 53 Q CB -0.335 28.429 28.738 0.042 0.000 0.907 53 Q HN 0.693 nan 8.270 nan 0.000 0.418 54 F N -0.749 119.142 119.950 -0.098 0.000 2.039 54 F HA -0.173 4.354 4.527 0.000 0.000 0.294 54 F C 1.494 177.177 175.800 -0.195 0.000 1.130 54 F CA 1.794 59.653 58.000 -0.236 0.000 1.189 54 F CB -0.569 38.150 39.000 -0.468 0.000 0.983 54 F HN 0.165 nan 8.300 nan 0.000 0.471 55 W N 0.875 122.289 121.300 0.190 0.000 2.392 55 W HA -0.092 4.568 4.660 -0.000 0.000 0.279 55 W C 2.276 178.920 176.519 0.208 0.000 1.225 55 W CA 1.077 58.516 57.345 0.156 0.000 1.233 55 W CB -0.309 29.217 29.460 0.110 0.000 1.122 55 W HN 0.119 nan 8.180 nan 0.000 0.561 56 E N -0.871 119.500 120.200 0.285 0.000 2.230 56 E HA -0.089 4.261 4.350 0.000 0.000 0.192 56 E C 1.944 178.599 176.600 0.092 0.000 0.987 56 E CA 1.202 57.714 56.400 0.187 0.000 0.841 56 E CB -0.129 29.637 29.700 0.109 0.000 0.783 56 E HN 0.142 nan 8.360 nan 0.000 0.481 57 T N 0.453 115.017 114.554 0.017 0.000 2.812 57 T HA -0.160 4.190 4.350 0.000 0.000 0.264 57 T C 1.226 175.900 174.700 -0.045 0.000 1.042 57 T CA 0.998 63.066 62.100 -0.053 0.000 1.140 57 T CB -0.309 68.479 68.868 -0.134 0.000 0.870 57 T HN 0.396 nan 8.240 nan 0.000 0.445 58 W N 1.948 123.094 121.300 -0.257 0.000 2.338 58 W HA -0.119 4.541 4.660 0.000 0.000 0.304 58 W C 1.826 178.336 176.519 -0.014 0.000 1.212 58 W CA 0.591 57.825 57.345 -0.186 0.000 1.264 58 W CB -0.701 28.651 29.460 -0.180 0.000 1.142 58 W HN 0.154 nan 8.180 nan 0.000 0.512 59 L N 1.701 122.962 121.223 0.065 0.000 2.042 59 L HA -0.006 4.334 4.340 0.000 0.000 0.210 59 L C 2.425 179.162 176.870 -0.222 0.000 1.076 59 L CA 2.703 57.442 54.840 -0.169 0.000 0.749 59 L CB -1.535 40.570 42.059 0.076 0.000 0.893 59 L HN 0.141 nan 8.230 nan 0.000 0.432 60 G N -1.598 107.136 108.800 -0.111 0.000 2.440 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 60 G C 1.567 176.389 174.900 -0.129 0.000 1.154 60 G CA 0.981 46.034 45.100 -0.078 0.000 0.767 60 G HN 0.508 nan 8.290 nan 0.000 0.552 61 S N 0.462 116.041 115.700 -0.202 0.000 2.356 61 S HA -0.139 4.331 4.470 0.000 0.000 0.223 61 S C 2.468 176.915 174.600 -0.256 0.000 1.032 61 S CA 1.370 59.444 58.200 -0.209 0.000 1.005 61 S CB -0.261 62.795 63.200 -0.239 0.000 0.867 61 S HN 0.348 nan 8.310 nan 0.000 0.449 62 Q N 0.602 120.131 119.800 -0.453 0.000 2.096 62 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 62 Q C 2.600 178.485 176.000 -0.191 0.000 0.982 62 Q CA 1.160 56.721 55.803 -0.404 0.000 0.850 62 Q CB -1.210 27.113 28.738 -0.692 0.000 0.901 62 Q HN 0.574 nan 8.270 nan 0.000 0.422 63 C N 0.559 119.760 119.300 -0.164 0.000 2.432 63 C HA -0.118 4.342 4.460 0.000 0.000 0.277 63 C C 2.806 177.800 174.990 0.006 0.000 1.249 63 C CA 0.922 59.903 59.018 -0.061 0.000 1.725 63 C CB -0.865 26.849 27.740 -0.043 0.000 2.028 63 C HN 0.478 nan 8.230 nan 0.000 0.477 64 R N 0.821 121.308 120.500 -0.021 0.000 2.105 64 R HA -0.079 4.261 4.340 0.000 0.000 0.239 64 R C 1.776 178.072 176.300 -0.005 0.000 1.135 64 R CA 1.587 57.685 56.100 -0.003 0.000 0.967 64 R CB -0.974 29.316 30.300 -0.015 0.000 0.861 64 R HN 0.362 nan 8.270 nan 0.000 0.442 65 L N -0.234 120.976 121.223 -0.022 0.000 2.109 65 L HA -0.050 4.290 4.340 0.000 0.000 0.207 65 L C 2.158 179.030 176.870 0.002 0.000 1.086 65 L CA 2.171 56.999 54.840 -0.019 0.000 0.760 65 L CB -0.960 41.077 42.059 -0.036 0.000 0.910 65 L HN 0.417 nan 8.230 nan 0.000 0.437 66 H N -0.433 118.598 119.070 -0.064 0.000 2.353 66 H HA -0.125 4.431 4.556 0.000 0.000 0.300 66 H C 2.020 177.323 175.328 -0.043 0.000 1.090 66 H CA 2.052 58.069 56.048 -0.052 0.000 1.327 66 H CB 0.249 29.977 29.762 -0.058 0.000 1.383 66 H HN 0.440 nan 8.280 nan 0.000 0.508 67 E N 0.038 120.250 120.200 0.021 0.000 2.152 67 E HA -0.110 4.240 4.350 0.000 0.000 0.192 67 E C 2.272 178.827 176.600 -0.075 0.000 0.983 67 E CA 0.884 57.266 56.400 -0.031 0.000 0.818 67 E CB 0.061 29.774 29.700 0.022 0.000 0.758 67 E HN 0.495 nan 8.360 nan 0.000 0.467 68 L N 0.341 121.529 121.223 -0.057 0.000 2.109 68 L HA -0.134 4.206 4.340 0.000 0.000 0.207 68 L C 2.642 179.466 176.870 -0.077 0.000 1.086 68 L CA 0.861 55.669 54.840 -0.053 0.000 0.760 68 L CB -0.112 41.926 42.059 -0.035 0.000 0.910 68 L HN 0.009 nan 8.230 nan 0.000 0.437 69 R N -0.139 120.296 120.500 -0.109 0.000 2.062 69 R HA -0.091 4.249 4.340 0.000 0.000 0.229 69 R C 1.643 177.850 176.300 -0.155 0.000 1.128 69 R CA 1.080 57.106 56.100 -0.123 0.000 0.960 69 R CB 0.187 30.405 30.300 -0.136 0.000 0.855 69 R HN 0.165 nan 8.270 nan 0.000 0.432 70 E N 0.326 120.378 120.200 -0.246 0.000 2.463 70 E HA 0.025 4.375 4.350 0.000 0.000 0.193 70 E C -0.344 176.171 176.600 -0.141 0.000 1.041 70 E CA 0.013 56.277 56.400 -0.226 0.000 0.879 70 E CB 0.611 30.081 29.700 -0.383 0.000 0.997 70 E HN 0.146 nan 8.360 nan 0.000 0.478 71 K N 1.317 121.649 120.400 -0.113 0.000 3.177 71 K HA -0.244 4.076 4.320 0.000 0.000 0.266 71 K C -0.135 176.426 176.600 -0.065 0.000 0.937 71 K CA 0.954 57.197 56.287 -0.073 0.000 0.702 71 K CB -0.964 31.503 32.500 -0.056 0.000 1.365 71 K HN 0.235 nan 8.250 nan 0.000 0.466 72 E N -0.200 119.958 120.200 -0.069 0.000 2.378 72 E HA 0.214 4.564 4.350 0.000 0.000 0.283 72 E C -1.124 175.465 176.600 -0.019 0.000 0.979 72 E CA -1.003 55.370 56.400 -0.045 0.000 0.795 72 E CB 1.265 30.948 29.700 -0.028 0.000 1.221 72 E HN 0.247 nan 8.360 nan 0.000 0.428 73 R N 4.141 124.609 120.500 -0.054 0.000 2.484 73 R HA 0.170 4.510 4.340 0.000 0.000 0.293 73 R C 0.020 176.323 176.300 0.006 0.000 1.023 73 R CA -0.061 55.990 56.100 -0.082 0.000 1.037 73 R CB 0.333 30.504 30.300 -0.214 0.000 0.951 73 R HN 0.601 nan 8.270 nan 0.000 0.418 74 I N 3.719 124.314 120.570 0.042 0.000 2.692 74 I HA -0.032 4.138 4.170 0.000 0.000 0.284 74 I C 0.198 176.302 176.117 -0.021 0.000 1.159 74 I CA 0.311 61.616 61.300 0.008 0.000 1.423 74 I CB 0.867 38.817 38.000 -0.083 0.000 1.380 74 I HN 0.857 nan 8.210 nan 0.000 0.580 75 S N 5.414 121.093 115.700 -0.035 0.000 2.601 75 S HA 0.171 4.641 4.470 0.000 0.000 0.271 75 S C 0.984 175.599 174.600 0.026 0.000 1.305 75 S CA -0.873 57.336 58.200 0.014 0.000 1.022 75 S CB 1.736 64.950 63.200 0.023 0.000 0.940 75 S HN 0.519 nan 8.310 nan 0.000 0.525 76 V N 2.390 122.367 119.914 0.105 0.000 2.490 76 V HA -0.141 3.979 4.120 0.000 0.000 0.250 76 V C 2.903 179.077 176.094 0.133 0.000 1.061 76 V CA 2.141 64.538 62.300 0.162 0.000 1.064 76 V CB -1.846 30.130 31.823 0.255 0.000 0.670 76 V HN 1.018 nan 8.190 nan 0.000 0.461 77 A N 0.268 123.172 122.820 0.140 0.000 1.877 77 A HA -0.115 4.205 4.320 0.000 0.000 0.216 77 A C 2.431 179.879 177.584 -0.228 0.000 1.186 77 A CA 2.164 54.161 52.037 -0.068 0.000 0.620 77 A CB -0.775 18.271 19.000 0.077 0.000 0.822 77 A HN 0.563 nan 8.150 nan 0.000 0.443 78 A N -0.373 122.367 122.820 -0.134 0.000 1.929 78 A HA 0.252 4.572 4.320 0.000 0.000 0.216 78 A C 2.484 179.959 177.584 -0.182 0.000 1.176 78 A CA 1.840 53.773 52.037 -0.173 0.000 0.628 78 A CB -0.943 17.931 19.000 -0.210 0.000 0.816 78 A HN 1.026 nan 8.150 nan 0.000 0.444 79 A N 0.452 123.184 122.820 -0.147 0.000 1.902 79 A HA -0.107 4.213 4.320 0.000 0.000 0.217 79 A C 2.535 180.062 177.584 -0.095 0.000 1.181 79 A CA 2.392 54.363 52.037 -0.110 0.000 0.623 79 A CB -0.935 18.038 19.000 -0.045 0.000 0.818 79 A HN 0.960 nan 8.150 nan 0.000 0.443 80 S N -0.309 115.306 115.700 -0.142 0.000 2.368 80 S HA -0.160 4.310 4.470 0.000 0.000 0.224 80 S C 1.931 176.414 174.600 -0.196 0.000 1.029 80 S CA 1.543 59.636 58.200 -0.178 0.000 0.988 80 S CB -0.351 62.638 63.200 -0.351 0.000 0.838 80 S HN 0.546 nan 8.310 nan 0.000 0.462 81 K N 0.866 121.119 120.400 -0.244 0.000 2.209 81 K HA 0.129 4.449 4.320 0.000 0.000 0.204 81 K C 1.974 178.526 176.600 -0.080 0.000 1.048 81 K CA 1.201 57.382 56.287 -0.177 0.000 0.940 81 K CB -0.330 32.063 32.500 -0.179 0.000 0.729 81 K HN 0.480 nan 8.250 nan 0.000 0.451 82 I N 0.507 121.044 120.570 -0.055 0.000 2.226 82 I HA -0.271 3.899 4.170 0.000 0.000 0.245 82 I C 2.130 178.334 176.117 0.145 0.000 1.100 82 I CA 0.647 61.966 61.300 0.033 0.000 1.374 82 I CB -0.166 37.820 38.000 -0.025 0.000 1.057 82 I HN 0.217 nan 8.210 nan 0.000 0.413 83 L N 0.251 121.541 121.223 0.111 0.000 2.056 83 L HA -0.178 4.162 4.340 0.000 0.000 0.207 83 L C 2.690 179.578 176.870 0.030 0.000 1.078 83 L CA 1.995 56.927 54.840 0.153 0.000 0.749 83 L CB -0.684 41.439 42.059 0.105 0.000 0.901 83 L HN 0.196 nan 8.230 nan 0.000 0.433 84 S N -0.484 115.201 115.700 -0.025 0.000 2.356 84 S HA -0.244 4.226 4.470 0.000 0.000 0.223 84 S C 1.844 176.434 174.600 -0.015 0.000 1.032 84 S CA 2.001 60.168 58.200 -0.055 0.000 1.005 84 S CB -0.619 62.519 63.200 -0.104 0.000 0.867 84 S HN 0.707 nan 8.310 nan 0.000 0.449 85 N N 0.952 119.650 118.700 -0.005 0.000 2.244 85 N HA -0.037 4.703 4.740 0.000 0.000 0.183 85 N C 1.873 177.409 175.510 0.044 0.000 1.016 85 N CA 1.026 54.093 53.050 0.028 0.000 0.866 85 N CB -0.206 38.291 38.487 0.016 0.000 0.980 85 N HN 0.315 nan 8.380 nan 0.000 0.430 86 L N 1.458 122.686 121.223 0.007 0.000 1.976 86 L HA -0.095 4.245 4.340 0.000 0.000 0.209 86 L C 2.059 178.827 176.870 -0.170 0.000 1.071 86 L CA 1.605 56.365 54.840 -0.134 0.000 0.746 86 L CB -0.995 40.881 42.059 -0.306 0.000 0.890 86 L HN -0.007 nan 8.230 nan 0.000 0.432 87 V N -0.220 119.575 119.914 -0.199 0.000 2.380 87 V HA -0.357 3.763 4.120 0.000 0.000 0.251 87 V C 2.435 178.518 176.094 -0.019 0.000 1.063 87 V CA 2.195 64.392 62.300 -0.173 0.000 1.055 87 V CB -0.816 30.913 31.823 -0.156 0.000 0.657 87 V HN 0.610 nan 8.190 nan 0.000 0.455 88 Y N 0.052 120.294 120.300 -0.098 0.000 2.352 88 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 88 Y C 2.581 178.428 175.900 -0.088 0.000 1.136 88 Y CA 1.302 59.356 58.100 -0.076 0.000 1.227 88 Y CB 0.086 38.504 38.460 -0.070 0.000 0.991 88 Y HN 0.233 nan 8.280 nan 0.000 0.545 89 Q N -0.796 118.946 119.800 -0.096 0.000 2.291 89 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 89 Q C 0.940 176.699 176.000 -0.403 0.000 0.970 89 Q CA 1.425 57.069 55.803 -0.264 0.000 0.876 89 Q CB -0.321 28.234 28.738 -0.305 0.000 0.935 89 Q HN 0.685 nan 8.270 nan 0.000 0.455 90 Y N 0.129 120.273 120.300 -0.260 0.000 2.457 90 Y HA 0.165 4.715 4.550 0.000 0.000 0.263 90 Y C 0.625 176.396 175.900 -0.215 0.000 1.164 90 Y CA -0.400 57.566 58.100 -0.223 0.000 1.274 90 Y CB 0.407 38.727 38.460 -0.232 0.000 1.097 90 Y HN -0.164 nan 8.280 nan 0.000 0.523 91 K N 0.682 120.978 120.400 -0.174 0.000 2.466 91 K HA 0.121 4.441 4.320 0.000 0.000 0.278 91 K C 1.157 177.674 176.600 -0.139 0.000 1.048 91 K CA 1.402 57.574 56.287 -0.192 0.000 1.088 91 K CB -0.209 32.060 32.500 -0.384 0.000 0.884 91 K HN 0.567 nan 8.250 nan 0.000 0.478 92 G N 2.562 111.317 108.800 -0.075 0.000 2.279 92 G HA2 -0.331 3.629 3.960 0.000 0.000 0.223 92 G HA3 -0.331 3.629 3.960 0.000 0.000 0.223 92 G C 0.879 175.763 174.900 -0.026 0.000 1.015 92 G CA 0.304 45.372 45.100 -0.054 0.000 0.621 92 G HN 0.747 nan 8.290 nan 0.000 0.506 93 A N 0.200 123.019 122.820 -0.003 0.000 2.067 93 A HA 0.488 4.808 4.320 0.000 0.000 0.219 93 A C 2.664 180.256 177.584 0.013 0.000 1.158 93 A CA 2.550 54.605 52.037 0.029 0.000 0.661 93 A CB -0.518 18.556 19.000 0.123 0.000 0.801 93 A HN 2.568 nan 8.150 nan 0.000 0.452 94 G N -2.123 106.675 108.800 -0.002 0.000 2.175 94 G HA2 -0.134 3.826 3.960 0.000 0.000 0.182 94 G HA3 -0.134 3.826 3.960 0.000 0.000 0.182 94 G C 0.084 174.971 174.900 -0.023 0.000 1.003 94 G CA -0.079 45.013 45.100 -0.013 0.000 0.666 94 G HN 0.344 nan 8.290 nan 0.000 0.506 95 L N 1.156 122.358 121.223 -0.036 0.000 2.483 95 L HA 0.490 4.830 4.340 0.000 0.000 0.275 95 L C 0.844 177.698 176.870 -0.026 0.000 1.220 95 L CA 0.625 55.435 54.840 -0.050 0.000 0.833 95 L CB 1.301 43.295 42.059 -0.108 0.000 1.102 95 L HN 0.218 nan 8.230 nan 0.000 0.490 96 S N 4.914 120.608 115.700 -0.009 0.000 2.746 96 S HA 0.710 5.180 4.470 0.000 0.000 0.273 96 S C -0.728 173.881 174.600 0.014 0.000 1.172 96 S CA -0.773 57.428 58.200 0.001 0.000 1.116 96 S CB 0.332 63.533 63.200 0.002 0.000 1.057 96 S HN 0.531 nan 8.310 nan 0.000 0.483 97 M N 2.909 122.514 119.600 0.009 0.000 2.325 97 M HA 0.609 5.089 4.480 0.000 0.000 0.285 97 M C -0.555 175.746 176.300 0.002 0.000 1.119 97 M CA -0.875 54.434 55.300 0.015 0.000 0.959 97 M CB 1.523 34.137 32.600 0.022 0.000 1.737 97 M HN 0.516 nan 8.290 nan 0.000 0.486 98 G N 1.226 110.049 108.800 0.039 0.000 2.675 98 G HA2 0.632 4.592 3.960 0.000 0.000 0.297 98 G HA3 0.632 4.592 3.960 0.000 0.000 0.297 98 G C -1.384 173.565 174.900 0.083 0.000 1.399 98 G CA -0.390 44.768 45.100 0.097 0.000 0.981 98 G HN 0.790 nan 8.290 nan 0.000 0.519 99 T N 1.313 115.855 114.554 -0.019 0.000 2.903 99 T HA 0.638 4.988 4.350 0.000 0.000 0.299 99 T C -0.826 173.881 174.700 0.012 0.000 1.093 99 T CA -0.567 61.540 62.100 0.012 0.000 1.002 99 T CB 1.477 70.340 68.868 -0.008 0.000 1.127 99 T HN 0.287 nan 8.240 nan 0.000 0.488 100 M N 4.287 123.924 119.600 0.061 0.000 2.167 100 M HA 0.537 5.017 4.480 0.000 0.000 0.333 100 M C -0.824 175.521 176.300 0.075 0.000 1.030 100 M CA -0.571 54.781 55.300 0.086 0.000 0.963 100 M CB 1.235 33.914 32.600 0.133 0.000 1.589 100 M HN 0.379 nan 8.290 nan 0.000 0.431 101 I N 3.450 124.083 120.570 0.105 0.000 2.304 101 I HA 0.305 4.475 4.170 0.000 0.000 0.291 101 I C -0.696 175.519 176.117 0.162 0.000 1.018 101 I CA -0.418 60.950 61.300 0.115 0.000 1.260 101 I CB 0.365 38.435 38.000 0.116 0.000 1.390 101 I HN 0.640 nan 8.210 nan 0.000 0.475 102 C N 5.020 124.397 119.300 0.127 0.000 2.379 102 C HA 0.944 5.404 4.460 0.000 0.000 0.323 102 C C 0.701 175.801 174.990 0.184 0.000 1.262 102 C CA -0.498 58.610 59.018 0.149 0.000 1.581 102 C CB 0.850 28.659 27.740 0.115 0.000 2.221 102 C HN 1.000 nan 8.230 nan 0.000 0.497 103 G N 0.785 109.711 108.800 0.209 0.000 2.684 103 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 103 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 103 G C -2.317 172.758 174.900 0.290 0.000 1.425 103 G CA -0.202 45.055 45.100 0.262 0.000 0.822 103 G HN 0.519 nan 8.290 nan 0.000 0.482 104 Y N 1.358 121.762 120.300 0.174 0.000 2.400 104 Y HA 0.470 5.020 4.550 0.000 0.000 0.335 104 Y C 0.926 176.897 175.900 0.118 0.000 1.066 104 Y CA -0.649 57.535 58.100 0.141 0.000 1.285 104 Y CB 1.149 39.687 38.460 0.129 0.000 1.103 104 Y HN 0.811 nan 8.280 nan 0.000 0.490 105 T N -0.881 113.916 114.554 0.405 0.000 3.587 105 T HA 0.158 4.508 4.350 0.000 0.000 0.221 105 T C 0.930 175.770 174.700 0.233 0.000 0.921 105 T CA 1.037 63.273 62.100 0.227 0.000 1.426 105 T CB 0.044 68.988 68.868 0.127 0.000 1.340 105 T HN 0.470 nan 8.240 nan 0.000 0.423 106 E N 1.049 121.314 120.200 0.108 0.000 4.947 106 E HA -0.280 4.070 4.350 0.000 0.000 0.186 106 E C 1.105 177.755 176.600 0.083 0.000 1.005 106 E CA 1.463 57.921 56.400 0.097 0.000 1.475 106 E CB -2.010 27.755 29.700 0.108 0.000 1.754 106 E HN 1.214 nan 8.360 nan 0.000 0.341 107 G N 0.196 109.077 108.800 0.136 0.000 2.615 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 107 G C -2.717 171.969 174.900 -0.357 0.000 1.339 107 G CA -0.423 44.678 45.100 0.002 0.000 0.884 107 G HN 0.095 nan 8.290 nan 0.000 0.559 108 P HA 0.429 nan 4.420 nan 0.000 0.271 108 P C -0.295 176.938 177.300 -0.112 0.000 1.233 108 P CA 0.559 63.350 63.100 -0.516 0.000 0.764 108 P CB 1.069 32.524 31.700 -0.409 0.000 0.825 109 T N 4.369 118.914 114.554 -0.015 0.000 2.916 109 T HA 0.622 4.972 4.350 0.000 0.000 0.298 109 T C -0.306 174.425 174.700 0.051 0.000 1.031 109 T CA -0.357 61.751 62.100 0.012 0.000 0.993 109 T CB 0.864 69.755 68.868 0.039 0.000 1.045 109 T HN 0.142 nan 8.240 nan 0.000 0.454 110 I N 2.527 123.094 120.570 -0.005 0.000 2.533 110 I HA 0.460 4.630 4.170 0.000 0.000 0.290 110 I C -1.478 174.635 176.117 -0.006 0.000 1.056 110 I CA -0.974 60.384 61.300 0.097 0.000 1.057 110 I CB 1.958 40.094 38.000 0.226 0.000 1.240 110 I HN 0.576 nan 8.210 nan 0.000 0.423 111 Y N 5.006 125.403 120.300 0.162 0.000 2.350 111 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 111 Y C -0.500 175.381 175.900 -0.033 0.000 0.961 111 Y CA -0.670 57.484 58.100 0.091 0.000 1.100 111 Y CB 1.710 40.194 38.460 0.039 0.000 1.179 111 Y HN 0.413 nan 8.280 nan 0.000 0.454 112 Y N 3.908 124.084 120.300 -0.206 0.000 2.336 112 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 112 Y C -1.276 174.522 175.900 -0.170 0.000 1.046 112 Y CA -1.023 56.798 58.100 -0.464 0.000 1.198 112 Y CB 0.648 38.382 38.460 -1.209 0.000 1.182 112 Y HN 0.336 nan 8.280 nan 0.000 0.502 113 V N 7.388 126.837 119.914 -0.776 0.000 2.577 113 V HA 0.334 4.454 4.120 0.000 0.000 0.303 113 V C -1.066 174.613 176.094 -0.692 0.000 1.042 113 V CA -0.749 61.180 62.300 -0.618 0.000 0.872 113 V CB 1.706 33.376 31.823 -0.255 0.000 0.998 113 V HN 0.864 nan 8.190 nan 0.000 0.423 114 D N 2.221 122.264 120.400 -0.594 0.000 2.450 114 D HA 0.336 4.976 4.640 0.000 0.000 0.238 114 D C 0.908 177.123 176.300 -0.141 0.000 1.020 114 D CA -0.251 53.564 54.000 -0.309 0.000 1.010 114 D CB 1.644 42.340 40.800 -0.174 0.000 1.342 114 D HN 0.368 nan 8.370 nan 0.000 0.530 115 S N -0.800 114.857 115.700 -0.073 0.000 2.595 115 S HA -0.101 4.369 4.470 0.000 0.000 0.235 115 S C 0.566 175.156 174.600 -0.017 0.000 0.974 115 S CA 0.346 58.516 58.200 -0.049 0.000 0.942 115 S CB -0.355 62.820 63.200 -0.042 0.000 0.766 115 S HN 0.427 nan 8.310 nan 0.000 0.536 116 D N 1.429 121.830 120.400 0.002 0.000 2.305 116 D HA 0.231 4.871 4.640 0.000 0.000 0.206 116 D C 1.607 177.966 176.300 0.098 0.000 0.974 116 D CA 1.143 55.167 54.000 0.040 0.000 0.871 116 D CB 0.005 40.836 40.800 0.052 0.000 0.947 116 D HN 0.601 nan 8.370 nan 0.000 0.516 117 G N -0.312 108.535 108.800 0.077 0.000 2.192 117 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 117 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 117 G C 0.414 175.318 174.900 0.007 0.000 0.999 117 G CA 0.056 45.239 45.100 0.138 0.000 0.659 117 G HN 0.236 nan 8.290 nan 0.000 0.503 118 T N 0.788 115.331 114.554 -0.019 0.000 2.901 118 T HA 0.519 4.869 4.350 0.000 0.000 0.301 118 T C 0.316 174.951 174.700 -0.108 0.000 1.012 118 T CA 0.447 62.531 62.100 -0.027 0.000 1.135 118 T CB 1.290 70.181 68.868 0.038 0.000 0.936 118 T HN 0.556 nan 8.240 nan 0.000 0.539 119 R N 3.411 123.890 120.500 -0.035 0.000 2.518 119 R HA 0.540 4.880 4.340 0.000 0.000 0.296 119 R C -1.813 174.569 176.300 0.137 0.000 1.080 119 R CA -0.519 55.572 56.100 -0.015 0.000 0.922 119 R CB 0.570 30.834 30.300 -0.061 0.000 1.184 119 R HN 0.556 nan 8.270 nan 0.000 0.445 120 L N 3.708 125.065 121.223 0.223 0.000 2.385 120 L HA 0.523 4.863 4.340 0.000 0.000 0.273 120 L C -0.557 176.524 176.870 0.352 0.000 0.990 120 L CA -0.936 54.090 54.840 0.310 0.000 0.821 120 L CB 2.335 44.604 42.059 0.350 0.000 1.279 120 L HN 0.523 nan 8.230 nan 0.000 0.412 121 K N 1.378 121.920 120.400 0.237 0.000 2.143 121 K HA 0.770 5.090 4.320 0.000 0.000 0.272 121 K C -0.278 176.435 176.600 0.188 0.000 1.001 121 K CA -0.222 56.026 56.287 -0.063 0.000 0.915 121 K CB 1.569 33.901 32.500 -0.281 0.000 1.047 121 K HN 0.767 nan 8.250 nan 0.000 0.458 122 G N 1.592 110.512 108.800 0.200 0.000 2.608 122 G HA2 0.128 4.088 3.960 0.000 0.000 0.291 122 G HA3 0.128 4.088 3.960 0.000 0.000 0.291 122 G C -0.793 174.046 174.900 -0.103 0.000 1.425 122 G CA -0.552 44.517 45.100 -0.051 0.000 0.787 122 G HN 0.621 nan 8.290 nan 0.000 0.484 123 D N -0.898 119.382 120.400 -0.201 0.000 2.324 123 D HA 0.160 4.800 4.640 0.000 0.000 0.212 123 D C 0.660 176.899 176.300 -0.102 0.000 0.984 123 D CA 0.987 54.956 54.000 -0.051 0.000 0.885 123 D CB 1.152 41.955 40.800 0.005 0.000 0.996 123 D HN 0.232 nan 8.370 nan 0.000 0.505 124 I N 0.139 120.503 120.570 -0.345 0.000 2.582 124 I HA 0.346 4.516 4.170 0.000 0.000 0.292 124 I C -1.294 174.573 176.117 -0.415 0.000 1.066 124 I CA -0.673 60.484 61.300 -0.238 0.000 1.053 124 I CB 2.339 40.186 38.000 -0.255 0.000 1.241 124 I HN -0.299 nan 8.210 nan 0.000 0.421 125 F N 4.178 124.184 119.950 0.094 0.000 2.588 125 F HA 0.450 4.977 4.527 -0.000 0.000 0.314 125 F C -0.645 175.080 175.800 -0.126 0.000 1.134 125 F CA -0.577 57.452 58.000 0.049 0.000 0.961 125 F CB 1.947 40.983 39.000 0.059 0.000 1.239 125 F HN 0.313 nan 8.300 nan 0.000 0.448 126 C N 3.408 122.621 119.300 -0.145 0.000 2.396 126 C HA 0.854 5.314 4.460 0.000 0.000 0.321 126 C C -0.637 174.262 174.990 -0.153 0.000 1.233 126 C CA -0.915 57.853 59.018 -0.416 0.000 1.440 126 C CB 1.221 28.215 27.740 -1.244 0.000 2.110 126 C HN 0.540 nan 8.230 nan 0.000 0.473 127 V N 3.125 123.012 119.914 -0.046 0.000 2.638 127 V HA 1.009 5.129 4.120 0.000 0.000 0.306 127 V C 0.292 176.409 176.094 0.039 0.000 1.052 127 V CA 0.425 62.738 62.300 0.023 0.000 0.885 127 V CB 1.474 33.352 31.823 0.090 0.000 0.999 127 V HN 1.375 nan 8.190 nan 0.000 0.424 128 G N 2.812 111.644 108.800 0.054 0.000 2.351 128 G HA2 0.171 4.131 3.960 0.000 0.000 0.353 128 G HA3 0.171 4.131 3.960 0.000 0.000 0.353 128 G C 0.435 175.383 174.900 0.080 0.000 1.358 128 G CA 0.050 45.190 45.100 0.067 0.000 0.995 128 G HN 1.224 nan 8.290 nan 0.000 0.611 129 S N -1.266 114.500 115.700 0.110 0.000 2.474 129 S HA 0.166 4.636 4.470 0.000 0.000 0.235 129 S C 1.994 176.700 174.600 0.177 0.000 0.997 129 S CA 1.916 60.206 58.200 0.149 0.000 0.949 129 S CB 0.147 63.486 63.200 0.232 0.000 0.766 129 S HN 2.001 nan 8.310 nan 0.000 0.517 130 G N 1.345 110.252 108.800 0.179 0.000 3.233 130 G HA2 0.176 4.136 3.960 0.000 0.000 0.234 130 G HA3 0.176 4.136 3.960 0.000 0.000 0.234 130 G C 1.240 176.243 174.900 0.172 0.000 1.137 130 G CA 0.166 45.433 45.100 0.279 0.000 0.763 130 G HN 0.696 nan 8.290 nan 0.000 0.549 131 Q N 1.018 120.851 119.800 0.055 0.000 2.045 131 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 131 Q C 2.293 178.284 176.000 -0.016 0.000 0.991 131 Q CA 2.461 58.248 55.803 -0.026 0.000 0.851 131 Q CB -1.456 27.283 28.738 0.002 0.000 0.911 131 Q HN 0.310 nan 8.270 nan 0.000 0.418 132 T N -1.568 112.950 114.554 -0.060 0.000 2.778 132 T HA -0.172 4.178 4.350 0.000 0.000 0.269 132 T C 1.437 176.055 174.700 -0.136 0.000 1.050 132 T CA 1.381 63.424 62.100 -0.095 0.000 1.137 132 T CB -0.496 68.174 68.868 -0.331 0.000 0.860 132 T HN 0.320 nan 8.240 nan 0.000 0.468 133 F N 2.323 122.327 119.950 0.090 0.000 2.128 133 F HA 0.355 4.882 4.527 0.000 0.000 0.295 133 F C 3.005 178.841 175.800 0.060 0.000 1.100 133 F CA 0.212 58.257 58.000 0.074 0.000 1.260 133 F CB -1.263 37.776 39.000 0.066 0.000 1.009 133 F HN 0.266 nan 8.300 nan 0.000 0.476 134 A N -0.904 122.024 122.820 0.181 0.000 1.933 134 A HA -0.219 4.101 4.320 0.000 0.000 0.218 134 A C 2.099 179.701 177.584 0.030 0.000 1.175 134 A CA 1.402 53.474 52.037 0.059 0.000 0.628 134 A CB -1.453 17.521 19.000 -0.043 0.000 0.814 134 A HN 0.477 nan 8.150 nan 0.000 0.444 135 Y N -0.139 120.179 120.300 0.030 0.000 2.181 135 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 135 Y C 2.790 178.682 175.900 -0.012 0.000 1.146 135 Y CA 0.623 58.715 58.100 -0.014 0.000 1.164 135 Y CB -0.413 38.021 38.460 -0.043 0.000 0.982 135 Y HN 0.409 nan 8.280 nan 0.000 0.515 136 G N -0.452 108.455 108.800 0.178 0.000 2.446 136 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 136 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 136 G C 1.709 176.657 174.900 0.081 0.000 1.168 136 G CA 1.449 46.616 45.100 0.112 0.000 0.771 136 G HN 0.253 nan 8.290 nan 0.000 0.551 137 V N 0.496 120.458 119.914 0.081 0.000 2.237 137 V HA -0.129 3.991 4.120 0.000 0.000 0.245 137 V C 2.828 178.931 176.094 0.014 0.000 1.046 137 V CA 1.508 63.830 62.300 0.037 0.000 1.007 137 V CB -0.562 31.280 31.823 0.032 0.000 0.638 137 V HN 0.244 nan 8.190 nan 0.000 0.445 138 L N 0.267 121.498 121.223 0.013 0.000 1.970 138 L HA -0.205 4.135 4.340 0.000 0.000 0.212 138 L C 2.251 179.122 176.870 0.002 0.000 1.071 138 L CA 2.057 56.879 54.840 -0.030 0.000 0.751 138 L CB -1.187 40.847 42.059 -0.042 0.000 0.889 138 L HN 0.357 nan 8.230 nan 0.000 0.432 139 D N -1.128 119.294 120.400 0.036 0.000 2.271 139 D HA -0.137 4.503 4.640 0.000 0.000 0.207 139 D C 2.059 178.376 176.300 0.028 0.000 0.983 139 D CA 1.471 55.485 54.000 0.023 0.000 0.878 139 D CB 0.007 40.814 40.800 0.011 0.000 0.920 139 D HN 0.502 nan 8.370 nan 0.000 0.479 140 S N -1.199 114.514 115.700 0.022 0.000 2.540 140 S HA 0.120 4.590 4.470 0.000 0.000 0.218 140 S C 1.005 175.607 174.600 0.005 0.000 0.977 140 S CA -0.361 57.846 58.200 0.013 0.000 0.918 140 S CB 0.286 63.490 63.200 0.006 0.000 0.806 140 S HN 0.003 nan 8.310 nan 0.000 0.496 141 N N -0.287 118.414 118.700 0.001 0.000 2.118 141 N HA 0.241 4.981 4.740 0.000 0.000 0.226 141 N C -0.768 174.708 175.510 -0.057 0.000 1.305 141 N CA -0.416 52.617 53.050 -0.028 0.000 0.890 141 N CB 0.327 38.793 38.487 -0.036 0.000 1.118 141 N HN 0.499 nan 8.380 nan 0.000 0.511 142 Y N 1.840 122.045 120.300 -0.158 0.000 2.377 142 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 142 Y C -0.601 175.244 175.900 -0.092 0.000 1.108 142 Y CA 0.056 58.029 58.100 -0.211 0.000 1.308 142 Y CB 0.406 38.709 38.460 -0.262 0.000 1.216 142 Y HN -0.256 nan 8.280 nan 0.000 0.518 143 K N 6.013 125.885 120.400 -0.880 0.000 2.498 143 K HA 0.078 4.398 4.320 0.000 0.000 0.254 143 K C -0.346 175.821 176.600 -0.722 0.000 0.933 143 K CA -0.691 55.264 56.287 -0.553 0.000 0.806 143 K CB 0.658 33.025 32.500 -0.223 0.000 1.301 143 K HN 0.830 nan 8.250 nan 0.000 0.432 144 W N 3.519 124.552 121.300 -0.445 0.000 2.465 144 W HA -0.090 4.570 4.660 -0.000 0.000 0.268 144 W C -0.480 176.036 176.519 -0.006 0.000 1.242 144 W CA 1.413 58.668 57.345 -0.150 0.000 1.248 144 W CB 0.471 29.942 29.460 0.019 0.000 1.118 144 W HN 0.602 nan 8.180 nan 0.000 0.587 145 D N 1.609 122.017 120.400 0.013 0.000 2.328 145 D HA -0.009 4.631 4.640 0.000 0.000 0.226 145 D C 0.489 176.783 176.300 -0.010 0.000 1.066 145 D CA 0.182 54.196 54.000 0.023 0.000 0.861 145 D CB 0.218 41.060 40.800 0.071 0.000 0.912 145 D HN 0.022 nan 8.370 nan 0.000 0.521 146 L N 1.774 122.968 121.223 -0.048 0.000 2.506 146 L HA -0.052 4.288 4.340 0.000 0.000 0.281 146 L C 1.261 178.200 176.870 0.115 0.000 1.228 146 L CA 0.150 54.971 54.840 -0.032 0.000 0.850 146 L CB 0.415 42.368 42.059 -0.178 0.000 1.110 146 L HN -0.063 nan 8.230 nan 0.000 0.496 147 S N 1.397 117.130 115.700 0.054 0.000 2.603 147 S HA 0.262 4.732 4.470 0.000 0.000 0.268 147 S C 1.259 175.940 174.600 0.135 0.000 1.317 147 S CA -0.838 57.419 58.200 0.095 0.000 1.012 147 S CB 1.063 64.277 63.200 0.024 0.000 0.926 147 S HN 0.322 nan 8.310 nan 0.000 0.539 148 V N 1.380 121.398 119.914 0.173 0.000 2.392 148 V HA -0.176 3.944 4.120 0.000 0.000 0.249 148 V C 2.789 178.815 176.094 -0.113 0.000 1.059 148 V CA 2.355 64.697 62.300 0.070 0.000 1.051 148 V CB -1.096 30.710 31.823 -0.028 0.000 0.658 148 V HN 1.048 nan 8.190 nan 0.000 0.455 149 E N -0.124 120.033 120.200 -0.071 0.000 2.072 149 E HA -0.249 4.101 4.350 0.000 0.000 0.191 149 E C 1.811 178.365 176.600 -0.077 0.000 0.985 149 E CA 1.551 57.895 56.400 -0.093 0.000 0.801 149 E CB -0.035 29.629 29.700 -0.061 0.000 0.750 149 E HN 0.595 nan 8.360 nan 0.000 0.452 150 D N 0.195 120.556 120.400 -0.066 0.000 2.123 150 D HA -0.065 4.575 4.640 0.000 0.000 0.200 150 D C 1.793 178.063 176.300 -0.051 0.000 0.976 150 D CA 1.256 55.226 54.000 -0.049 0.000 0.831 150 D CB -0.303 40.459 40.800 -0.063 0.000 0.974 150 D HN 0.260 nan 8.370 nan 0.000 0.469 151 A N 0.739 123.459 122.820 -0.167 0.000 1.883 151 A HA -0.147 4.173 4.320 0.000 0.000 0.217 151 A C 2.360 179.899 177.584 -0.076 0.000 1.186 151 A CA 1.000 52.891 52.037 -0.243 0.000 0.624 151 A CB -0.885 17.548 19.000 -0.946 0.000 0.822 151 A HN 0.212 nan 8.150 nan 0.000 0.444 152 L N -2.249 118.877 121.223 -0.162 0.000 2.012 152 L HA -0.239 4.101 4.340 0.000 0.000 0.210 152 L C 2.616 179.461 176.870 -0.041 0.000 1.073 152 L CA 2.088 56.851 54.840 -0.128 0.000 0.748 152 L CB -0.616 41.305 42.059 -0.230 0.000 0.891 152 L HN 0.625 nan 8.230 nan 0.000 0.431 153 Y N 0.118 120.346 120.300 -0.120 0.000 2.181 153 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 153 Y C 2.386 178.253 175.900 -0.054 0.000 1.146 153 Y CA 1.507 59.547 58.100 -0.100 0.000 1.164 153 Y CB -0.077 38.319 38.460 -0.106 0.000 0.982 153 Y HN 0.055 nan 8.280 nan 0.000 0.515 154 L N 0.470 121.712 121.223 0.033 0.000 2.042 154 L HA -0.103 4.237 4.340 0.000 0.000 0.210 154 L C 2.379 179.230 176.870 -0.031 0.000 1.076 154 L CA 2.414 57.237 54.840 -0.028 0.000 0.749 154 L CB -1.390 40.635 42.059 -0.057 0.000 0.893 154 L HN 0.317 nan 8.230 nan 0.000 0.432 155 G N -0.898 107.963 108.800 0.101 0.000 2.421 155 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 155 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 155 G C 1.694 176.591 174.900 -0.004 0.000 1.171 155 G CA 0.765 45.956 45.100 0.152 0.000 0.775 155 G HN 0.444 nan 8.290 nan 0.000 0.543 156 K N 0.336 120.673 120.400 -0.106 0.000 2.147 156 K HA -0.134 4.186 4.320 0.000 0.000 0.205 156 K C 2.549 179.014 176.600 -0.225 0.000 1.049 156 K CA 1.292 57.480 56.287 -0.165 0.000 0.936 156 K CB -0.083 32.252 32.500 -0.275 0.000 0.722 156 K HN 0.178 nan 8.250 nan 0.000 0.446 157 R N 0.544 120.829 120.500 -0.358 0.000 2.090 157 R HA 0.055 4.395 4.340 0.000 0.000 0.228 157 R C 2.048 178.292 176.300 -0.092 0.000 1.110 157 R CA 1.712 57.629 56.100 -0.306 0.000 0.973 157 R CB -0.462 29.577 30.300 -0.436 0.000 0.869 157 R HN 0.064 nan 8.270 nan 0.000 0.440 158 S N 0.320 115.988 115.700 -0.054 0.000 2.399 158 S HA -0.034 4.436 4.470 0.000 0.000 0.231 158 S C 1.634 176.262 174.600 0.047 0.000 1.022 158 S CA 1.032 59.242 58.200 0.016 0.000 0.983 158 S CB -0.152 63.062 63.200 0.023 0.000 0.803 158 S HN 0.213 nan 8.310 nan 0.000 0.480 159 I N 1.034 121.621 120.570 0.029 0.000 2.353 159 I HA -0.027 4.143 4.170 0.000 0.000 0.248 159 I C 2.181 178.328 176.117 0.049 0.000 1.119 159 I CA 0.737 62.064 61.300 0.045 0.000 1.417 159 I CB -1.263 36.762 38.000 0.041 0.000 1.078 159 I HN 0.276 nan 8.210 nan 0.000 0.421 160 L N 1.640 122.884 121.223 0.035 0.000 2.042 160 L HA -0.163 4.177 4.340 0.000 0.000 0.210 160 L C 2.588 179.537 176.870 0.131 0.000 1.076 160 L CA 2.187 57.063 54.840 0.060 0.000 0.749 160 L CB -0.792 41.302 42.059 0.058 0.000 0.893 160 L HN 0.188 nan 8.230 nan 0.000 0.432 161 A N -0.480 122.444 122.820 0.175 0.000 1.858 161 A HA -0.139 4.181 4.320 0.000 0.000 0.216 161 A C 2.473 180.121 177.584 0.107 0.000 1.190 161 A CA 2.152 54.328 52.037 0.231 0.000 0.617 161 A CB -1.334 17.783 19.000 0.195 0.000 0.827 161 A HN 0.590 nan 8.150 nan 0.000 0.443 162 A N -0.119 122.769 122.820 0.114 0.000 1.865 162 A HA 0.095 4.415 4.320 0.000 0.000 0.217 162 A C 2.570 180.136 177.584 -0.031 0.000 1.191 162 A CA 2.572 54.669 52.037 0.101 0.000 0.623 162 A CB -1.297 17.811 19.000 0.181 0.000 0.826 162 A HN 1.246 nan 8.150 nan 0.000 0.444 163 A N -0.982 121.836 122.820 -0.004 0.000 1.927 163 A HA -0.283 4.037 4.320 0.000 0.000 0.220 163 A C 2.052 179.560 177.584 -0.128 0.000 1.185 163 A CA 2.535 54.539 52.037 -0.054 0.000 0.639 163 A CB -0.956 18.020 19.000 -0.040 0.000 0.820 163 A HN 0.800 nan 8.150 nan 0.000 0.451 164 H N -0.563 118.359 119.070 -0.246 0.000 2.270 164 H HA -0.042 4.514 4.556 0.000 0.000 0.299 164 H C 2.312 177.419 175.328 -0.368 0.000 1.077 164 H CA 2.110 57.944 56.048 -0.356 0.000 1.294 164 H CB -0.025 29.550 29.762 -0.312 0.000 1.371 164 H HN 0.266 nan 8.280 nan 0.000 0.491 165 R N 0.478 120.635 120.500 -0.573 0.000 2.062 165 R HA -0.008 4.332 4.340 0.000 0.000 0.226 165 R C 0.208 176.174 176.300 -0.558 0.000 1.125 165 R CA 0.744 56.374 56.100 -0.783 0.000 0.966 165 R CB -0.872 28.556 30.300 -1.454 0.000 0.861 165 R HN 0.394 nan 8.270 nan 0.000 0.433 166 D N 0.298 120.443 120.400 -0.424 0.000 2.383 166 D HA 0.114 4.754 4.640 0.000 0.000 0.252 166 D C 0.640 176.808 176.300 -0.221 0.000 1.166 166 D CA 0.159 54.078 54.000 -0.135 0.000 0.879 166 D CB 1.414 42.270 40.800 0.093 0.000 1.164 166 D HN 0.138 nan 8.370 nan 0.000 0.462 167 A N 3.795 126.409 122.820 -0.344 0.000 2.067 167 A HA -0.126 4.194 4.320 0.000 0.000 0.217 167 A C 1.059 178.367 177.584 -0.460 0.000 1.156 167 A CA 0.814 52.567 52.037 -0.473 0.000 0.683 167 A CB -0.421 18.190 19.000 -0.647 0.000 0.808 167 A HN 0.663 nan 8.150 nan 0.000 0.455 168 Y N 0.186 120.476 120.300 -0.016 0.000 2.466 168 Y HA 0.290 4.840 4.550 0.000 0.000 0.272 168 Y C 0.707 176.599 175.900 -0.012 0.000 1.169 168 Y CA -0.599 57.494 58.100 -0.010 0.000 1.285 168 Y CB -0.112 38.356 38.460 0.014 0.000 1.078 168 Y HN 0.090 nan 8.280 nan 0.000 0.523 169 S N -0.757 114.983 115.700 0.067 0.000 2.568 169 S HA 0.847 5.317 4.470 0.000 0.000 0.302 169 S C 0.382 174.972 174.600 -0.017 0.000 1.082 169 S CA -0.192 58.034 58.200 0.043 0.000 1.009 169 S CB 2.043 65.278 63.200 0.057 0.000 1.069 169 S HN 0.483 nan 8.310 nan 0.000 0.500 170 G N -0.314 108.479 108.800 -0.011 0.000 2.339 170 G HA2 0.493 4.453 3.960 0.000 0.000 0.275 170 G HA3 0.493 4.453 3.960 0.000 0.000 0.275 170 G C 0.193 175.078 174.900 -0.024 0.000 1.323 170 G CA 0.209 45.286 45.100 -0.038 0.000 0.927 170 G HN 1.756 nan 8.290 nan 0.000 0.486 171 G N -0.878 107.900 108.800 -0.037 0.000 4.315 171 G HA2 0.301 4.261 3.960 0.000 0.000 0.280 171 G HA3 0.301 4.261 3.960 0.000 0.000 0.280 171 G C 0.832 175.731 174.900 -0.002 0.000 1.649 171 G CA 1.770 46.856 45.100 -0.024 0.000 1.108 171 G HN 2.804 nan 8.290 nan 0.000 0.667 172 S N -1.216 114.494 115.700 0.017 0.000 2.638 172 S HA 0.788 5.258 4.470 0.000 0.000 0.274 172 S C -0.903 173.734 174.600 0.062 0.000 1.157 172 S CA -0.040 58.184 58.200 0.040 0.000 0.826 172 S CB 2.410 65.631 63.200 0.034 0.000 1.139 172 S HN 1.477 nan 8.310 nan 0.000 0.474 173 V N 1.404 121.377 119.914 0.097 0.000 2.547 173 V HA 0.553 4.673 4.120 0.000 0.000 0.299 173 V C -0.562 175.621 176.094 0.149 0.000 1.040 173 V CA -0.750 61.626 62.300 0.127 0.000 0.913 173 V CB 1.375 33.288 31.823 0.149 0.000 0.992 173 V HN 0.962 nan 8.190 nan 0.000 0.449 174 N N 3.154 121.958 118.700 0.173 0.000 2.354 174 N HA 0.695 5.435 4.740 0.000 0.000 0.287 174 N C -1.390 174.288 175.510 0.280 0.000 1.016 174 N CA -0.539 52.653 53.050 0.236 0.000 0.871 174 N CB 1.898 40.571 38.487 0.309 0.000 1.299 174 N HN 0.535 nan 8.380 nan 0.000 0.482 175 L N 2.592 123.932 121.223 0.194 0.000 2.334 175 L HA 0.598 4.938 4.340 0.000 0.000 0.273 175 L C -1.265 175.699 176.870 0.157 0.000 1.013 175 L CA -0.757 54.206 54.840 0.205 0.000 0.816 175 L CB 1.034 43.188 42.059 0.158 0.000 1.278 175 L HN 0.504 nan 8.230 nan 0.000 0.431 176 Y N 0.189 120.621 120.300 0.220 0.000 2.534 176 Y HA 0.376 4.926 4.550 -0.000 0.000 0.345 176 Y C -0.607 175.508 175.900 0.358 0.000 1.031 176 Y CA -0.752 57.521 58.100 0.288 0.000 1.022 176 Y CB 1.903 40.444 38.460 0.135 0.000 1.292 176 Y HN 0.461 nan 8.280 nan 0.000 0.459 177 H N 1.964 121.335 119.070 0.501 0.000 2.547 177 H HA 0.710 5.266 4.556 0.000 0.000 0.342 177 H C -1.830 173.748 175.328 0.417 0.000 1.048 177 H CA -0.874 55.423 56.048 0.415 0.000 1.204 177 H CB 1.391 31.432 29.762 0.466 0.000 1.493 177 H HN 0.505 nan 8.280 nan 0.000 0.511 178 V N 5.613 125.731 119.914 0.340 0.000 2.370 178 V HA 0.211 4.331 4.120 0.000 0.000 0.283 178 V C 0.494 176.664 176.094 0.125 0.000 1.023 178 V CA -0.401 62.051 62.300 0.254 0.000 0.857 178 V CB 1.219 33.240 31.823 0.330 0.000 0.985 178 V HN 0.902 nan 8.190 nan 0.000 0.443 179 T N 0.158 114.697 114.554 -0.025 0.000 2.940 179 T HA 0.403 4.753 4.350 0.000 0.000 0.288 179 T C 0.852 175.383 174.700 -0.283 0.000 1.045 179 T CA -0.477 61.523 62.100 -0.167 0.000 1.018 179 T CB 1.947 70.642 68.868 -0.288 0.000 1.151 179 T HN 0.625 nan 8.240 nan 0.000 0.529 180 E N 0.142 119.805 120.200 -0.894 0.000 2.209 180 E HA -0.127 4.223 4.350 0.000 0.000 0.196 180 E C -0.110 176.425 176.600 -0.108 0.000 0.993 180 E CA 0.986 56.993 56.400 -0.655 0.000 0.819 180 E CB 0.058 29.287 29.700 -0.785 0.000 0.745 180 E HN 0.620 nan 8.360 nan 0.000 0.477 184 W N -0.403 120.832 121.300 -0.108 0.000 2.509 184 W HA 0.803 5.463 4.660 0.000 0.000 0.351 184 W C -1.160 175.373 176.519 0.023 0.000 1.107 184 W CA -1.392 55.965 57.345 0.021 0.000 1.264 184 W CB 0.874 30.417 29.460 0.139 0.000 1.312 184 W HN 0.373 nan 8.180 nan 0.000 0.608 185 I N 2.575 123.420 120.570 0.458 0.000 2.418 185 I HA 0.122 4.292 4.170 0.000 0.000 0.287 185 I C -0.761 175.484 176.117 0.212 0.000 1.008 185 I CA -1.141 60.303 61.300 0.241 0.000 1.104 185 I CB 1.361 39.368 38.000 0.012 0.000 1.264 185 I HN 0.298 nan 8.210 nan 0.000 0.438 186 Y N 5.832 126.140 120.300 0.015 0.000 2.526 186 Y HA 0.111 4.661 4.550 0.000 0.000 0.330 186 Y C 0.467 176.109 175.900 -0.431 0.000 1.156 186 Y CA 0.228 58.094 58.100 -0.389 0.000 1.419 186 Y CB 0.207 38.493 38.460 -0.291 0.000 1.250 186 Y HN 0.461 nan 8.280 nan 0.000 0.540 187 H N 5.008 123.721 119.070 -0.594 0.000 2.502 187 H HA 0.306 4.862 4.556 0.000 0.000 0.268 187 H C 0.842 175.789 175.328 -0.635 0.000 1.177 187 H CA 0.388 56.180 56.048 -0.427 0.000 0.961 187 H CB -0.103 29.594 29.762 -0.110 0.000 1.737 187 H HN 0.967 nan 8.280 nan 0.000 0.569 188 G N 1.655 109.600 108.800 -1.426 0.000 2.846 188 G HA2 -0.268 3.692 3.960 0.000 0.000 0.660 188 G HA3 -0.268 3.692 3.960 0.000 0.000 0.660 188 G C -0.313 174.068 174.900 -0.865 0.000 1.464 188 G CA -0.508 43.907 45.100 -1.143 0.000 0.891 188 G HN 0.489 nan 8.290 nan 0.000 0.552 189 N N 0.739 119.089 118.700 -0.584 0.000 2.444 189 N HA 0.327 5.067 4.740 0.000 0.000 0.262 189 N C -0.765 174.442 175.510 -0.505 0.000 0.974 189 N CA -0.470 52.377 53.050 -0.338 0.000 0.933 189 N CB 0.392 38.860 38.487 -0.031 0.000 1.137 189 N HN 0.569 nan 8.380 nan 0.000 0.498 190 H N 1.883 120.960 119.070 0.012 0.000 2.595 190 H HA 0.098 4.654 4.556 0.000 0.000 0.313 190 H C -0.714 174.625 175.328 0.018 0.000 1.023 190 H CA -0.616 55.439 56.048 0.011 0.000 1.218 190 H CB 0.956 30.717 29.762 -0.001 0.000 1.403 190 H HN 0.613 nan 8.280 nan 0.000 0.477 191 D N 2.759 123.219 120.400 0.099 0.000 2.472 191 D HA -0.062 4.578 4.640 0.000 0.000 0.248 191 D C 1.071 177.413 176.300 0.070 0.000 1.174 191 D CA -0.036 54.005 54.000 0.068 0.000 0.883 191 D CB 1.087 41.923 40.800 0.060 0.000 1.149 191 D HN 0.195 nan 8.370 nan 0.000 0.488 192 V N 4.304 124.241 119.914 0.038 0.000 2.490 192 V HA -0.122 3.998 4.120 0.000 0.000 0.250 192 V C 2.343 178.431 176.094 -0.011 0.000 1.061 192 V CA 2.002 64.308 62.300 0.010 0.000 1.064 192 V CB -0.895 30.913 31.823 -0.027 0.000 0.670 192 V HN 0.817 nan 8.190 nan 0.000 0.461 193 G N 0.151 108.949 108.800 -0.003 0.000 2.480 193 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 193 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 193 G C 1.454 176.413 174.900 0.099 0.000 1.200 193 G CA 1.046 46.151 45.100 0.008 0.000 0.782 193 G HN 0.568 nan 8.290 nan 0.000 0.554 194 E N -0.213 120.074 120.200 0.145 0.000 2.106 194 E HA -0.029 4.321 4.350 0.000 0.000 0.192 194 E C 2.351 179.046 176.600 0.160 0.000 0.984 194 E CA 0.494 57.015 56.400 0.201 0.000 0.806 194 E CB -0.158 29.632 29.700 0.150 0.000 0.750 194 E HN 0.321 nan 8.360 nan 0.000 0.458 195 L N 0.449 121.732 121.223 0.100 0.000 2.083 195 L HA -0.126 4.214 4.340 0.000 0.000 0.209 195 L C 1.961 178.839 176.870 0.014 0.000 1.083 195 L CA 1.479 56.356 54.840 0.060 0.000 0.752 195 L CB -0.430 41.654 42.059 0.042 0.000 0.899 195 L HN 0.085 nan 8.230 nan 0.000 0.433 196 F N -0.975 118.858 119.950 -0.196 0.000 2.075 196 F HA -0.227 4.300 4.527 0.000 0.000 0.297 196 F C 1.892 177.515 175.800 -0.295 0.000 1.113 196 F CA 1.887 59.642 58.000 -0.408 0.000 1.218 196 F CB -0.551 37.996 39.000 -0.756 0.000 0.984 196 F HN 0.114 nan 8.300 nan 0.000 0.472 197 W N 0.999 122.294 121.300 -0.008 0.000 2.358 197 W HA -0.149 4.511 4.660 0.000 0.000 0.303 197 W C 2.657 179.114 176.519 -0.103 0.000 1.208 197 W CA 1.228 58.536 57.345 -0.062 0.000 1.274 197 W CB -0.460 29.035 29.460 0.058 0.000 1.138 197 W HN -0.053 nan 8.180 nan 0.000 0.515 198 K N 0.697 121.201 120.400 0.173 0.000 1.978 198 K HA -0.218 4.102 4.320 0.000 0.000 0.214 198 K C 1.755 178.376 176.600 0.034 0.000 1.049 198 K CA 2.233 58.577 56.287 0.095 0.000 0.939 198 K CB -0.730 31.823 32.500 0.087 0.000 0.721 198 K HN -0.024 nan 8.250 nan 0.000 0.441 199 V N 2.212 122.126 119.914 -0.001 0.000 2.453 199 V HA -0.275 3.845 4.120 0.000 0.000 0.252 199 V C 2.555 178.628 176.094 -0.034 0.000 1.068 199 V CA 2.136 64.442 62.300 0.010 0.000 1.070 199 V CB -0.613 31.227 31.823 0.028 0.000 0.664 199 V HN 0.458 nan 8.190 nan 0.000 0.461 200 K N 0.201 120.518 120.400 -0.137 0.000 1.985 200 K HA -0.265 4.055 4.320 0.000 0.000 0.210 200 K C 2.317 178.906 176.600 -0.018 0.000 1.047 200 K CA 2.148 58.367 56.287 -0.113 0.000 0.932 200 K CB -0.221 32.140 32.500 -0.232 0.000 0.716 200 K HN 0.621 nan 8.250 nan 0.000 0.439 201 E N 0.747 120.960 120.200 0.022 0.000 2.012 201 E HA -0.245 4.105 4.350 0.000 0.000 0.197 201 E C 1.759 178.362 176.600 0.005 0.000 1.007 201 E CA 1.727 58.144 56.400 0.027 0.000 0.816 201 E CB -0.076 29.648 29.700 0.041 0.000 0.762 201 E HN 0.364 nan 8.360 nan 0.000 0.451 202 E N -0.057 120.145 120.200 0.004 0.000 2.209 202 E HA -0.221 4.129 4.350 0.000 0.000 0.196 202 E C 1.925 178.510 176.600 -0.025 0.000 0.993 202 E CA 1.286 57.679 56.400 -0.011 0.000 0.819 202 E CB -0.004 29.691 29.700 -0.008 0.000 0.745 202 E HN 0.393 nan 8.360 nan 0.000 0.477 203 E N -1.331 118.855 120.200 -0.024 0.000 2.372 203 E HA 0.020 4.370 4.350 0.000 0.000 0.201 203 E C 1.196 177.763 176.600 -0.054 0.000 0.938 203 E CA 0.640 57.016 56.400 -0.040 0.000 0.944 203 E CB 0.561 30.244 29.700 -0.030 0.000 0.937 203 E HN 0.230 nan 8.360 nan 0.000 0.495 204 G N 1.287 110.061 108.800 -0.045 0.000 2.199 204 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 204 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 204 G C 0.484 175.345 174.900 -0.064 0.000 0.982 204 G CA 0.640 45.716 45.100 -0.040 0.000 0.632 204 G HN 0.517 nan 8.290 nan 0.000 0.529 205 S N -0.641 114.981 115.700 -0.130 0.000 2.641 205 S HA 0.602 5.072 4.470 0.000 0.000 0.261 205 S C 0.717 175.209 174.600 -0.181 0.000 1.257 205 S CA 0.490 58.538 58.200 -0.254 0.000 0.983 205 S CB 0.447 63.356 63.200 -0.485 0.000 0.990 205 S HN 1.325 nan 8.310 nan 0.000 0.572 206 F N -0.483 119.409 119.950 -0.096 0.000 3.091 206 F HA -0.195 4.332 4.527 -0.000 0.000 0.288 206 F C 1.221 177.014 175.800 -0.012 0.000 0.907 206 F CA 0.464 58.416 58.000 -0.080 0.000 1.028 206 F CB -2.793 36.035 39.000 -0.288 0.000 1.022 206 F HN 0.823 nan 8.300 nan 0.000 0.665 207 N N 1.179 119.941 118.700 0.104 0.000 2.036 207 N HA -0.243 4.497 4.740 0.000 0.000 0.195 207 N C 1.679 177.267 175.510 0.129 0.000 1.037 207 N CA 2.148 55.254 53.050 0.093 0.000 0.855 207 N CB -0.294 38.220 38.487 0.045 0.000 1.033 207 N HN 0.413 nan 8.380 nan 0.000 0.423 208 N N -0.507 118.274 118.700 0.136 0.000 2.272 208 N HA -0.093 4.647 4.740 0.000 0.000 0.185 208 N C -0.668 174.940 175.510 0.163 0.000 1.014 208 N CA 0.375 53.505 53.050 0.133 0.000 0.870 208 N CB -0.053 38.509 38.487 0.124 0.000 0.975 208 N HN 0.065 nan 8.380 nan 0.000 0.433 209 V N 1.703 121.752 119.914 0.225 0.000 2.521 209 V HA 0.046 4.166 4.120 0.000 0.000 0.286 209 V C 0.426 176.675 176.094 0.258 0.000 1.034 209 V CA -0.525 61.923 62.300 0.246 0.000 1.045 209 V CB 0.632 32.650 31.823 0.325 0.000 0.974 209 V HN 0.086 nan 8.190 nan 0.000 0.480 210 I N 5.161 125.868 120.570 0.229 0.000 2.517 210 I HA 0.435 4.605 4.170 0.000 0.000 0.285 210 I C 0.921 177.223 176.117 0.309 0.000 1.106 210 I CA 1.170 62.596 61.300 0.210 0.000 1.402 210 I CB 0.510 38.593 38.000 0.139 0.000 1.399 210 I HN 0.751 nan 8.210 nan 0.000 0.535 211 G N 0.000 108.951 108.800 0.251 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.206 45.100 0.177 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925