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 2bw8_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVELcGRWDA RDVAGGRYRV INNVWGAETA QcIEVGLETG NFTITRADHD DATA SEQUENCE NGNNVAAYPA IYFGcHWGAc TSNSGLPRRV QELSDVRTSW TLTPITTGRW DATA SEQUENCE NAAYDIWFSP VTNSGNGYSG GAELMIWLNW NGGVMPGGSR VATVELAGAT DATA SEQUENCE WEVWYADWDW NYIAYRRTTP TTSVSELDLK AFIDDAVARG YIRPEWYLHA DATA SEQUENCE VETGFELWEG GAGLRSADFS VTVQKL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.886 68.868 0.029 0.000 0.612 3 V N 0.257 120.183 119.914 0.020 0.000 2.789 3 V HA 0.751 4.881 4.120 0.017 0.000 0.311 3 V C -0.861 175.237 176.094 0.006 0.000 1.073 3 V CA -0.642 61.664 62.300 0.010 0.000 0.921 3 V CB 1.744 33.572 31.823 0.008 0.000 1.009 3 V HN 1.160 nan 8.190 nan 0.000 0.426 4 E N 5.315 125.514 120.200 -0.002 0.000 2.156 4 E HA 0.525 4.885 4.350 0.017 0.000 0.279 4 E C -1.428 175.159 176.600 -0.020 0.000 0.965 4 E CA -0.585 55.809 56.400 -0.010 0.000 0.789 4 E CB 1.290 30.983 29.700 -0.013 0.000 1.098 4 E HN 0.696 nan 8.360 nan 0.000 0.397 5 L N 4.942 126.145 121.223 -0.034 0.000 2.287 5 L HA 0.375 4.725 4.340 0.017 0.000 0.287 5 L C -0.071 176.768 176.870 -0.052 0.000 1.022 5 L CA -0.826 53.989 54.840 -0.042 0.000 0.814 5 L CB 1.347 43.371 42.059 -0.058 0.000 1.217 5 L HN 0.773 nan 8.230 nan 0.000 0.420 6 c N 1.241 119.814 118.600 -0.046 0.000 3.491 6 c HA 0.236 4.816 4.570 0.017 0.000 0.298 6 c C 1.396 175.448 174.090 -0.063 0.000 1.424 6 c CA -0.628 55.668 56.329 -0.056 0.000 1.772 6 c CB 0.193 42.674 42.510 -0.049 0.000 2.447 6 c HN 0.939 nan 8.230 nan 0.000 0.670 7 G N 0.328 109.098 108.800 -0.050 0.000 2.441 7 G HA2 0.264 4.235 3.960 0.017 0.000 0.243 7 G HA3 0.264 4.235 3.960 0.017 0.000 0.243 7 G C 0.841 175.679 174.900 -0.104 0.000 1.281 7 G CA -0.189 44.880 45.100 -0.051 0.000 0.854 7 G HN 0.493 nan 8.290 nan 0.000 0.560 8 R N 0.980 121.367 120.500 -0.188 0.000 2.103 8 R HA -0.117 4.233 4.340 0.017 0.000 0.242 8 R C 0.709 176.699 176.300 -0.517 0.000 1.142 8 R CA 1.570 57.409 56.100 -0.436 0.000 0.960 8 R CB -0.094 29.825 30.300 -0.634 0.000 0.858 8 R HN 0.716 nan 8.270 nan 0.000 0.439 9 W N 0.603 121.896 121.300 -0.013 0.000 2.693 9 W HA 0.274 4.943 4.660 0.016 0.000 0.415 9 W C -0.392 176.116 176.519 -0.018 0.000 0.932 9 W CA -1.253 56.084 57.345 -0.014 0.000 2.200 9 W CB 0.455 29.906 29.460 -0.015 0.000 1.188 9 W HN -0.081 nan 8.180 nan 0.000 0.665 10 D N 1.518 121.991 120.400 0.123 0.000 2.382 10 D HA 0.471 5.121 4.640 0.017 0.000 0.240 10 D C -0.015 176.314 176.300 0.048 0.000 1.146 10 D CA 0.663 54.703 54.000 0.066 0.000 0.897 10 D CB 1.392 42.197 40.800 0.007 0.000 1.197 10 D HN 0.086 nan 8.370 nan 0.000 0.432 11 A N 2.529 125.370 122.820 0.034 0.000 2.609 11 A HA 0.777 5.107 4.320 0.017 0.000 0.291 11 A C -1.092 176.493 177.584 0.002 0.000 1.096 11 A CA -0.746 51.301 52.037 0.017 0.000 0.684 11 A CB 1.784 20.820 19.000 0.059 0.000 1.282 11 A HN 0.423 nan 8.150 nan 0.000 0.412 12 R N 1.069 121.560 120.500 -0.015 0.000 2.584 12 R HA 0.375 4.725 4.340 0.017 0.000 0.276 12 R C -1.882 174.410 176.300 -0.014 0.000 1.046 12 R CA -0.665 55.430 56.100 -0.008 0.000 0.906 12 R CB 1.873 32.170 30.300 -0.005 0.000 1.215 12 R HN 0.856 nan 8.270 nan 0.000 0.449 13 D N 2.114 122.510 120.400 -0.008 0.000 2.345 13 D HA 0.321 4.971 4.640 0.017 0.000 0.247 13 D C 0.420 176.730 176.300 0.016 0.000 1.108 13 D CA 0.043 54.035 54.000 -0.013 0.000 0.894 13 D CB 1.614 42.406 40.800 -0.014 0.000 1.203 13 D HN 0.272 nan 8.370 nan 0.000 0.430 14 V N -2.304 117.635 119.914 0.043 0.000 3.167 14 V HA 0.788 4.918 4.120 0.017 0.000 0.310 14 V C 0.158 176.312 176.094 0.100 0.000 1.207 14 V CA -0.764 61.586 62.300 0.085 0.000 1.059 14 V CB 1.211 33.112 31.823 0.130 0.000 1.079 14 V HN 0.720 nan 8.190 nan 0.000 0.446 15 A N 0.449 123.338 122.820 0.115 0.000 2.687 15 A HA 0.214 4.544 4.320 0.017 0.000 0.299 15 A C 1.963 179.558 177.584 0.018 0.000 1.497 15 A CA 1.489 53.587 52.037 0.101 0.000 0.751 15 A CB -1.796 17.330 19.000 0.210 0.000 1.048 15 A HN 3.220 nan 8.150 nan 0.000 0.464 16 G N -2.029 106.780 108.800 0.016 0.000 2.153 16 G HA2 0.228 4.199 3.960 0.017 0.000 0.252 16 G HA3 0.228 4.199 3.960 0.017 0.000 0.252 16 G C 1.176 176.060 174.900 -0.026 0.000 0.994 16 G CA 0.976 46.073 45.100 -0.005 0.000 0.698 16 G HN 3.007 nan 8.290 nan 0.000 0.521 17 G N -1.051 107.730 108.800 -0.031 0.000 2.176 17 G HA2 -0.280 3.691 3.960 0.017 0.000 0.232 17 G HA3 -0.280 3.691 3.960 0.017 0.000 0.232 17 G C 0.991 175.833 174.900 -0.097 0.000 0.986 17 G CA 1.232 46.303 45.100 -0.048 0.000 0.643 17 G HN 1.102 nan 8.290 nan 0.000 0.522 18 R N -0.699 119.697 120.500 -0.173 0.000 2.115 18 R HA 0.212 4.562 4.340 0.017 0.000 0.230 18 R C 0.540 176.584 176.300 -0.428 0.000 1.111 18 R CA 1.162 57.051 56.100 -0.352 0.000 0.976 18 R CB -0.048 29.889 30.300 -0.604 0.000 0.870 18 R HN 0.510 nan 8.270 nan 0.000 0.445 19 Y N -1.462 118.902 120.300 0.106 0.000 2.633 19 Y HA 0.484 5.041 4.550 0.013 0.000 0.339 19 Y C -0.493 175.329 175.900 -0.130 0.000 1.045 19 Y CA -1.405 56.731 58.100 0.060 0.000 1.098 19 Y CB 1.522 40.102 38.460 0.200 0.000 1.296 19 Y HN -0.215 nan 8.280 nan 0.000 0.494 20 R N 0.567 120.958 120.500 -0.181 0.000 2.621 20 R HA 0.746 5.097 4.340 0.017 0.000 0.284 20 R C -2.383 173.765 176.300 -0.253 0.000 0.998 20 R CA -0.637 55.282 56.100 -0.302 0.000 0.895 20 R CB 1.919 31.882 30.300 -0.562 0.000 1.195 20 R HN 0.551 nan 8.270 nan 0.000 0.450 21 V N 6.138 125.980 119.914 -0.120 0.000 2.435 21 V HA 0.491 4.621 4.120 0.017 0.000 0.290 21 V C -0.015 176.005 176.094 -0.124 0.000 1.030 21 V CA -0.617 61.599 62.300 -0.139 0.000 0.881 21 V CB 1.489 33.231 31.823 -0.134 0.000 0.983 21 V HN 0.651 nan 8.190 nan 0.000 0.445 22 I N 1.004 121.482 120.570 -0.152 0.000 2.545 22 I HA 0.621 4.802 4.170 0.017 0.000 0.292 22 I C 0.652 176.664 176.117 -0.176 0.000 1.040 22 I CA -0.674 60.574 61.300 -0.087 0.000 1.068 22 I CB 1.944 39.946 38.000 0.003 0.000 1.251 22 I HN 0.374 nan 8.210 nan 0.000 0.424 23 N N 3.414 122.044 118.700 -0.118 0.000 2.171 23 N HA -0.174 4.576 4.740 0.017 0.000 0.184 23 N C 0.719 176.180 175.510 -0.083 0.000 1.021 23 N CA 1.280 54.245 53.050 -0.142 0.000 0.854 23 N CB -0.177 38.244 38.487 -0.110 0.000 0.994 23 N HN 0.873 nan 8.380 nan 0.000 0.426 24 N N -0.612 118.088 118.700 -0.000 0.000 2.688 24 N HA -0.161 4.589 4.740 0.017 0.000 0.258 24 N C -1.442 174.064 175.510 -0.006 0.000 1.016 24 N CA 0.380 53.496 53.050 0.109 0.000 0.747 24 N CB -1.184 37.417 38.487 0.190 0.000 0.895 24 N HN 0.023 nan 8.380 nan 0.000 0.543 25 V N 3.129 122.858 119.914 -0.308 0.000 2.153 25 V HA 0.081 4.212 4.120 0.017 0.000 0.250 25 V C 1.727 177.513 176.094 -0.513 0.000 1.334 25 V CA -0.049 62.020 62.300 -0.385 0.000 1.249 25 V CB -0.809 30.810 31.823 -0.340 0.000 1.371 25 V HN 0.598 nan 8.190 nan 0.000 0.498 26 W N 1.970 123.068 121.300 -0.336 0.000 2.770 26 W HA 0.255 4.924 4.660 0.015 0.000 0.256 26 W C 0.882 177.341 176.519 -0.100 0.000 1.291 26 W CA 0.492 57.741 57.345 -0.159 0.000 1.396 26 W CB -0.004 29.522 29.460 0.110 0.000 1.114 26 W HN 0.557 nan 8.180 nan 0.000 0.637 27 G N 0.565 108.948 108.800 -0.696 0.000 3.519 27 G HA2 0.479 4.449 3.960 0.017 0.000 0.269 27 G HA3 0.479 4.449 3.960 0.017 0.000 0.269 27 G C -0.039 174.607 174.900 -0.424 0.000 1.028 27 G CA 0.424 45.127 45.100 -0.662 0.000 0.809 27 G HN 0.352 nan 8.290 nan 0.000 0.521 28 A N 0.226 122.835 122.820 -0.351 0.000 2.564 28 A HA 0.664 4.994 4.320 0.017 0.000 0.291 28 A C 0.010 177.491 177.584 -0.171 0.000 1.102 28 A CA -0.122 51.776 52.037 -0.231 0.000 0.660 28 A CB 0.499 19.349 19.000 -0.249 0.000 1.283 28 A HN 0.160 nan 8.150 nan 0.000 0.430 29 E N -0.363 119.779 120.200 -0.097 0.000 2.538 29 E HA 0.178 4.539 4.350 0.017 0.000 0.207 29 E C 0.059 176.635 176.600 -0.041 0.000 1.002 29 E CA 0.444 56.798 56.400 -0.077 0.000 0.952 29 E CB 0.054 29.721 29.700 -0.054 0.000 1.031 29 E HN 0.617 nan 8.360 nan 0.000 0.476 30 T N 0.086 114.648 114.554 0.012 0.000 2.899 30 T HA 0.527 4.887 4.350 0.017 0.000 0.295 30 T C 0.569 175.272 174.700 0.005 0.000 1.033 30 T CA -0.431 61.690 62.100 0.036 0.000 1.084 30 T CB 1.620 70.564 68.868 0.126 0.000 0.979 30 T HN 0.267 nan 8.240 nan 0.000 0.532 31 A N 1.730 124.501 122.820 -0.082 0.000 2.445 31 A HA 0.491 4.821 4.320 0.017 0.000 0.242 31 A C 0.246 177.716 177.584 -0.190 0.000 1.075 31 A CA -0.462 51.509 52.037 -0.110 0.000 0.777 31 A CB 0.130 19.070 19.000 -0.101 0.000 1.013 31 A HN 0.928 nan 8.150 nan 0.000 0.493 32 Q N 0.646 120.373 119.800 -0.122 0.000 2.352 32 Q HA 0.527 4.877 4.340 0.017 0.000 0.270 32 Q C -1.991 173.959 176.000 -0.083 0.000 1.006 32 Q CA -0.590 55.141 55.803 -0.120 0.000 0.880 32 Q CB 1.902 30.637 28.738 -0.005 0.000 1.392 32 Q HN 0.835 nan 8.270 nan 0.000 0.401 33 c N 3.817 122.370 118.600 -0.077 0.000 2.712 33 c HA 0.811 5.391 4.570 0.017 0.000 0.308 33 c C -0.561 173.501 174.090 -0.048 0.000 1.201 33 c CA -0.710 55.581 56.329 -0.062 0.000 1.554 33 c CB 0.941 43.419 42.510 -0.054 0.000 2.117 33 c HN 0.813 nan 8.230 nan 0.000 0.480 34 I N -0.625 119.914 120.570 -0.052 0.000 2.647 34 I HA 0.704 4.885 4.170 0.017 0.000 0.295 34 I C -0.760 175.356 176.117 -0.000 0.000 1.078 34 I CA -0.458 60.830 61.300 -0.020 0.000 1.048 34 I CB 1.883 39.800 38.000 -0.138 0.000 1.239 34 I HN 0.696 nan 8.210 nan 0.000 0.421 35 E N 4.537 124.772 120.200 0.059 0.000 2.113 35 E HA 0.574 4.934 4.350 0.017 0.000 0.273 35 E C -1.588 175.076 176.600 0.108 0.000 0.924 35 E CA -0.704 55.728 56.400 0.053 0.000 0.764 35 E CB 1.827 31.551 29.700 0.039 0.000 1.104 35 E HN 0.596 nan 8.360 nan 0.000 0.406 36 V N 3.497 123.458 119.914 0.079 0.000 2.459 36 V HA 0.535 4.665 4.120 0.017 0.000 0.295 36 V C 0.623 176.770 176.094 0.088 0.000 1.029 36 V CA -0.786 61.581 62.300 0.112 0.000 0.874 36 V CB 1.744 33.604 31.823 0.061 0.000 0.985 36 V HN 0.795 nan 8.190 nan 0.000 0.438 37 G N 3.090 111.953 108.800 0.106 0.000 2.333 37 G HA2 0.458 4.428 3.960 0.017 0.000 0.290 37 G HA3 0.458 4.428 3.960 0.017 0.000 0.290 37 G C 0.594 175.544 174.900 0.085 0.000 1.150 37 G CA -0.438 44.711 45.100 0.081 0.000 0.895 37 G HN 0.761 nan 8.290 nan 0.000 0.444 38 L N 1.580 122.842 121.223 0.065 0.000 2.291 38 L HA -0.015 4.335 4.340 0.017 0.000 0.214 38 L C 2.502 179.416 176.870 0.074 0.000 1.120 38 L CA 0.984 55.862 54.840 0.063 0.000 0.799 38 L CB -0.062 42.023 42.059 0.043 0.000 0.925 38 L HN 0.597 nan 8.230 nan 0.000 0.446 39 E N -0.607 119.637 120.200 0.073 0.000 2.230 39 E HA -0.099 4.262 4.350 0.017 0.000 0.192 39 E C 1.871 178.536 176.600 0.109 0.000 0.987 39 E CA 1.542 57.989 56.400 0.078 0.000 0.841 39 E CB 0.123 29.860 29.700 0.061 0.000 0.783 39 E HN 0.553 nan 8.360 nan 0.000 0.481 40 T N -4.062 110.564 114.554 0.121 0.000 2.978 40 T HA 0.317 4.678 4.350 0.017 0.000 0.248 40 T C 1.632 176.447 174.700 0.191 0.000 1.018 40 T CA 0.381 62.573 62.100 0.154 0.000 1.026 40 T CB 0.898 69.838 68.868 0.120 0.000 1.032 40 T HN 0.228 nan 8.240 nan 0.000 0.485 41 G N 2.078 110.981 108.800 0.171 0.000 2.176 41 G HA2 -0.244 3.726 3.960 0.017 0.000 0.253 41 G HA3 -0.244 3.726 3.960 0.017 0.000 0.253 41 G C -0.122 174.910 174.900 0.220 0.000 0.979 41 G CA -0.138 45.077 45.100 0.191 0.000 0.641 41 G HN 0.621 nan 8.290 nan 0.000 0.530 42 N N 0.611 119.407 118.700 0.161 0.000 2.454 42 N HA 0.547 5.297 4.740 0.017 0.000 0.254 42 N C -0.064 175.556 175.510 0.185 0.000 1.228 42 N CA 0.930 54.043 53.050 0.105 0.000 0.900 42 N CB 0.320 38.841 38.487 0.057 0.000 1.089 42 N HN 0.725 nan 8.380 nan 0.000 0.449 43 F N -2.246 117.740 119.950 0.060 0.000 2.619 43 F HA 0.594 5.134 4.527 0.023 0.000 0.308 43 F C -0.679 175.143 175.800 0.036 0.000 1.097 43 F CA -0.929 57.094 58.000 0.039 0.000 0.953 43 F CB 1.076 40.095 39.000 0.031 0.000 1.287 43 F HN 0.072 nan 8.300 nan 0.000 0.446 44 T N 3.532 118.224 114.554 0.230 0.000 2.856 44 T HA 0.555 4.915 4.350 0.017 0.000 0.283 44 T C -0.206 174.587 174.700 0.155 0.000 1.008 44 T CA -0.531 61.621 62.100 0.087 0.000 0.997 44 T CB 1.464 70.331 68.868 -0.002 0.000 0.992 44 T HN 0.589 nan 8.240 nan 0.000 0.454 45 I N 3.497 124.105 120.570 0.063 0.000 2.363 45 I HA 0.122 4.303 4.170 0.017 0.000 0.292 45 I C 1.788 177.877 176.117 -0.045 0.000 1.075 45 I CA -0.145 61.169 61.300 0.023 0.000 1.333 45 I CB 0.981 38.950 38.000 -0.051 0.000 1.415 45 I HN 0.835 nan 8.210 nan 0.000 0.502 46 T N 2.872 117.408 114.554 -0.031 0.000 3.051 46 T HA 0.114 4.474 4.350 0.017 0.000 0.255 46 T C 0.773 175.434 174.700 -0.065 0.000 1.085 46 T CA -0.008 62.063 62.100 -0.047 0.000 1.109 46 T CB 0.271 69.120 68.868 -0.031 0.000 0.921 46 T HN 0.574 nan 8.240 nan 0.000 0.488 47 R N 0.166 120.620 120.500 -0.078 0.000 2.548 47 R HA 0.634 4.984 4.340 0.017 0.000 0.280 47 R C -2.294 173.915 176.300 -0.151 0.000 1.061 47 R CA -0.536 55.502 56.100 -0.103 0.000 0.915 47 R CB 1.824 32.068 30.300 -0.094 0.000 1.210 47 R HN 0.200 nan 8.270 nan 0.000 0.442 48 A N 3.566 126.265 122.820 -0.202 0.000 2.611 48 A HA 0.271 4.602 4.320 0.017 0.000 0.282 48 A C -1.160 176.190 177.584 -0.390 0.000 1.114 48 A CA -0.689 51.124 52.037 -0.372 0.000 0.800 48 A CB 1.105 19.974 19.000 -0.219 0.000 1.325 48 A HN 0.788 nan 8.150 nan 0.000 0.411 49 D N 1.321 121.433 120.400 -0.480 0.000 2.325 49 D HA 0.065 4.715 4.640 0.017 0.000 0.225 49 D C 0.182 176.369 176.300 -0.188 0.000 1.096 49 D CA 0.402 54.246 54.000 -0.259 0.000 0.844 49 D CB -0.070 40.627 40.800 -0.171 0.000 0.925 49 D HN 0.619 nan 8.370 nan 0.000 0.513 50 H N 0.819 119.878 119.070 -0.018 0.000 2.815 50 H HA 0.255 4.820 4.556 0.016 0.000 0.350 50 H C -0.028 175.314 175.328 0.024 0.000 1.080 50 H CA 0.425 56.465 56.048 -0.012 0.000 1.433 50 H CB 0.842 30.593 29.762 -0.018 0.000 1.432 50 H HN -0.074 nan 8.280 nan 0.000 0.592 51 D N 1.255 121.747 120.400 0.154 0.000 2.934 51 D HA 0.020 4.671 4.640 0.017 0.000 0.249 51 D C -0.025 176.328 176.300 0.089 0.000 1.293 51 D CA -0.294 53.773 54.000 0.112 0.000 0.812 51 D CB -0.362 40.480 40.800 0.070 0.000 1.439 51 D HN 0.594 nan 8.370 nan 0.000 0.555 52 N N 1.206 119.967 118.700 0.102 0.000 2.268 52 N HA 0.253 5.004 4.740 0.017 0.000 0.204 52 N C 1.095 176.663 175.510 0.096 0.000 1.124 52 N CA 0.411 53.494 53.050 0.055 0.000 0.838 52 N CB 0.380 38.845 38.487 -0.038 0.000 0.994 52 N HN 0.540 nan 8.380 nan 0.000 0.489 53 G N 2.217 111.092 108.800 0.126 0.000 2.536 53 G HA2 -0.386 3.585 3.960 0.017 0.000 0.280 53 G HA3 -0.386 3.585 3.960 0.017 0.000 0.280 53 G C 0.365 175.387 174.900 0.203 0.000 1.152 53 G CA 0.392 45.565 45.100 0.122 0.000 0.970 53 G HN 0.538 nan 8.290 nan 0.000 0.549 54 N N 1.909 120.717 118.700 0.181 0.000 2.336 54 N HA 0.044 4.794 4.740 0.017 0.000 0.189 54 N C 0.003 175.746 175.510 0.388 0.000 1.113 54 N CA 0.416 53.611 53.050 0.242 0.000 0.858 54 N CB -0.096 38.468 38.487 0.129 0.000 0.970 54 N HN 0.555 nan 8.380 nan 0.000 0.471 55 N N 0.758 119.612 118.700 0.257 0.000 2.405 55 N HA 0.199 4.950 4.740 0.017 0.000 0.299 55 N C -0.612 174.731 175.510 -0.278 0.000 1.075 55 N CA -0.529 52.553 53.050 0.054 0.000 0.884 55 N CB 2.828 41.292 38.487 -0.038 0.000 1.194 55 N HN -0.178 nan 8.380 nan 0.000 0.491 56 V N 1.735 121.289 119.914 -0.601 0.000 2.585 56 V HA 0.047 4.178 4.120 0.017 0.000 0.296 56 V C 1.429 176.941 176.094 -0.970 0.000 1.035 56 V CA 0.261 61.924 62.300 -1.061 0.000 1.084 56 V CB 0.717 32.035 31.823 -0.842 0.000 0.953 56 V HN 0.874 nan 8.190 nan 0.000 0.483 57 A N 4.186 126.501 122.820 -0.843 0.000 1.943 57 A HA 0.685 5.015 4.320 0.017 0.000 0.213 57 A C 0.979 177.950 177.584 -1.021 0.000 1.181 57 A CA 1.023 52.546 52.037 -0.856 0.000 0.653 57 A CB 0.098 18.616 19.000 -0.803 0.000 0.833 57 A HN 1.288 nan 8.150 nan 0.000 0.451 58 A N -2.604 119.705 122.820 -0.851 0.000 2.601 58 A HA 0.565 4.896 4.320 0.017 0.000 0.291 58 A C -1.639 175.906 177.584 -0.066 0.000 1.075 58 A CA -0.288 51.429 52.037 -0.533 0.000 0.671 58 A CB 0.441 19.211 19.000 -0.383 0.000 1.277 58 A HN 0.909 nan 8.150 nan 0.000 0.417 59 Y N 1.414 121.748 120.300 0.056 0.000 2.516 59 Y HA 0.429 4.990 4.550 0.019 0.000 0.329 59 Y C -2.803 173.181 175.900 0.141 0.000 1.095 59 Y CA -2.549 55.664 58.100 0.188 0.000 1.213 59 Y CB 1.396 40.080 38.460 0.374 0.000 1.109 59 Y HN 0.449 nan 8.280 nan 0.000 0.630 60 P HA 0.373 nan 4.420 nan 0.000 0.268 60 P C -0.594 176.485 177.300 -0.369 0.000 1.204 60 P CA 0.583 63.566 63.100 -0.195 0.000 0.768 60 P CB 1.589 33.247 31.700 -0.069 0.000 0.842 61 A N 3.666 126.210 122.820 -0.460 0.000 2.599 61 A HA 0.715 5.046 4.320 0.017 0.000 0.290 61 A C -1.550 175.871 177.584 -0.271 0.000 1.101 61 A CA -0.717 51.047 52.037 -0.455 0.000 0.674 61 A CB 1.241 19.788 19.000 -0.756 0.000 1.277 61 A HN 0.540 nan 8.150 nan 0.000 0.419 62 I N 0.670 121.048 120.570 -0.319 0.000 2.569 62 I HA 0.806 4.986 4.170 0.017 0.000 0.296 62 I C -1.305 174.595 176.117 -0.362 0.000 1.028 62 I CA -0.885 60.202 61.300 -0.356 0.000 1.082 62 I CB 1.718 39.404 38.000 -0.524 0.000 1.264 62 I HN 0.872 nan 8.210 nan 0.000 0.429 63 Y N 5.126 125.345 120.300 -0.135 0.000 2.615 63 Y HA 0.671 5.232 4.550 0.019 0.000 0.341 63 Y C -2.108 174.098 175.900 0.511 0.000 1.089 63 Y CA -1.502 56.683 58.100 0.142 0.000 1.049 63 Y CB 1.209 39.754 38.460 0.142 0.000 1.296 63 Y HN 0.483 nan 8.280 nan 0.000 0.470 64 F N 1.870 122.186 119.950 0.610 0.000 2.518 64 F HA 0.784 5.323 4.527 0.021 0.000 0.323 64 F C 0.228 176.301 175.800 0.455 0.000 1.129 64 F CA 0.392 58.700 58.000 0.513 0.000 0.920 64 F CB 1.504 40.825 39.000 0.534 0.000 1.160 64 F HN 1.206 nan 8.300 nan 0.000 0.440 65 G N 3.031 111.763 108.800 -0.112 0.000 2.418 65 G HA2 -0.097 3.874 3.960 0.017 0.000 0.206 65 G HA3 -0.097 3.874 3.960 0.017 0.000 0.206 65 G C -1.670 173.366 174.900 0.226 0.000 1.202 65 G CA -0.514 44.552 45.100 -0.057 0.000 1.061 65 G HN 0.908 nan 8.290 nan 0.000 0.563 66 c N 0.050 118.772 118.600 0.203 0.000 2.293 66 c HA 0.701 5.282 4.570 0.017 0.000 0.323 66 c C -0.019 174.136 174.090 0.109 0.000 1.240 66 c CA -0.434 56.009 56.329 0.189 0.000 1.497 66 c CB 0.021 42.606 42.510 0.126 0.000 2.171 66 c HN 0.863 nan 8.230 nan 0.000 0.465 67 H N 2.221 121.233 119.070 -0.095 0.000 2.623 67 H HA 0.257 4.824 4.556 0.019 0.000 0.299 67 H C 0.173 175.522 175.328 0.034 0.000 1.052 67 H CA -0.030 55.903 56.048 -0.191 0.000 1.231 67 H CB 0.211 29.496 29.762 -0.794 0.000 1.389 67 H HN 0.850 nan 8.280 nan 0.000 0.469 68 W N 4.359 125.282 121.300 -0.629 0.000 5.963 68 W HA -0.255 4.415 4.660 0.016 0.000 0.400 68 W C 1.079 177.369 176.519 -0.381 0.000 1.530 68 W CA 1.398 58.360 57.345 -0.638 0.000 1.004 68 W CB -1.574 27.486 29.460 -0.668 0.000 2.706 68 W HN 1.132 nan 8.180 nan 0.000 1.495 69 G N -1.344 107.333 108.800 -0.206 0.000 2.225 69 G HA2 -0.085 3.885 3.960 0.017 0.000 0.254 69 G HA3 -0.085 3.885 3.960 0.017 0.000 0.254 69 G C 0.239 175.132 174.900 -0.011 0.000 0.988 69 G CA 0.191 45.221 45.100 -0.118 0.000 0.625 69 G HN 1.376 nan 8.290 nan 0.000 0.527 70 A N 0.136 122.997 122.820 0.069 0.000 2.316 70 A HA 0.630 4.960 4.320 0.017 0.000 0.311 70 A C 0.535 178.260 177.584 0.236 0.000 1.339 70 A CA 0.393 52.517 52.037 0.145 0.000 0.960 70 A CB 0.178 19.303 19.000 0.209 0.000 1.152 70 A HN 0.947 nan 8.150 nan 0.000 0.547 71 c N 2.056 120.744 118.600 0.147 0.000 2.391 71 c HA 0.756 5.337 4.570 0.017 0.000 0.339 71 c C 1.327 175.461 174.090 0.072 0.000 1.205 71 c CA -0.275 56.137 56.329 0.138 0.000 1.937 71 c CB 1.088 43.624 42.510 0.044 0.000 2.341 71 c HN 0.942 nan 8.230 nan 0.000 0.516 72 T N 0.354 114.922 114.554 0.023 0.000 2.732 72 T HA 0.307 4.667 4.350 0.017 0.000 0.287 72 T C 0.121 174.769 174.700 -0.086 0.000 0.993 72 T CA -0.426 61.632 62.100 -0.071 0.000 0.966 72 T CB 0.361 69.155 68.868 -0.123 0.000 1.047 72 T HN 0.606 nan 8.240 nan 0.000 0.527 73 S N 1.648 117.297 115.700 -0.086 0.000 2.499 73 S HA 0.288 4.768 4.470 0.017 0.000 0.275 73 S C 0.658 175.213 174.600 -0.074 0.000 1.257 73 S CA -0.313 57.846 58.200 -0.068 0.000 1.050 73 S CB -0.115 63.055 63.200 -0.050 0.000 0.937 73 S HN 0.948 nan 8.310 nan 0.000 0.490 74 N N 1.883 120.547 118.700 -0.060 0.000 2.714 74 N HA -0.217 4.533 4.740 0.017 0.000 0.252 74 N C 1.005 176.484 175.510 -0.050 0.000 1.014 74 N CA 0.804 53.830 53.050 -0.040 0.000 0.735 74 N CB -1.052 37.429 38.487 -0.010 0.000 0.924 74 N HN 0.623 nan 8.380 nan 0.000 0.540 75 S N -1.447 114.148 115.700 -0.175 0.000 2.461 75 S HA 0.203 4.683 4.470 0.017 0.000 0.228 75 S C 1.854 176.382 174.600 -0.120 0.000 1.005 75 S CA 1.070 59.036 58.200 -0.391 0.000 0.942 75 S CB 0.005 62.656 63.200 -0.915 0.000 0.776 75 S HN 1.421 nan 8.310 nan 0.000 0.514 76 G N 0.655 109.419 108.800 -0.060 0.000 2.179 76 G HA2 -0.209 3.761 3.960 0.017 0.000 0.260 76 G HA3 -0.209 3.761 3.960 0.017 0.000 0.260 76 G C -0.090 174.812 174.900 0.003 0.000 0.977 76 G CA 0.458 45.565 45.100 0.012 0.000 0.641 76 G HN 0.553 nan 8.290 nan 0.000 0.533 77 L N 1.388 122.573 121.223 -0.064 0.000 2.334 77 L HA 0.593 4.944 4.340 0.017 0.000 0.270 77 L C -1.568 175.266 176.870 -0.059 0.000 1.018 77 L CA -2.396 52.416 54.840 -0.047 0.000 0.811 77 L CB 1.597 43.614 42.059 -0.070 0.000 1.271 77 L HN -0.060 nan 8.230 nan 0.000 0.443 78 P HA 0.266 nan 4.420 nan 0.000 0.274 78 P C -1.292 176.057 177.300 0.083 0.000 1.231 78 P CA -0.467 62.560 63.100 -0.122 0.000 0.790 78 P CB 1.423 32.854 31.700 -0.447 0.000 0.951 79 R N 1.036 121.636 120.500 0.167 0.000 2.651 79 R HA 0.342 4.692 4.340 0.017 0.000 0.278 79 R C -0.186 176.168 176.300 0.090 0.000 1.010 79 R CA -0.797 55.415 56.100 0.187 0.000 0.896 79 R CB 1.736 32.096 30.300 0.100 0.000 1.211 79 R HN 0.376 nan 8.270 nan 0.000 0.456 80 R N 2.072 122.488 120.500 -0.139 0.000 2.623 80 R HA 0.021 4.372 4.340 0.017 0.000 0.271 80 R C 1.094 177.359 176.300 -0.058 0.000 1.043 80 R CA -0.135 55.780 56.100 -0.309 0.000 1.083 80 R CB 0.769 30.836 30.300 -0.387 0.000 0.974 80 R HN 0.454 nan 8.270 nan 0.000 0.436 81 V N 3.120 123.046 119.914 0.019 0.000 2.324 81 V HA -0.331 3.799 4.120 0.017 0.000 0.250 81 V C 2.415 178.517 176.094 0.013 0.000 1.060 81 V CA 2.295 64.643 62.300 0.080 0.000 1.042 81 V CB -0.653 31.230 31.823 0.100 0.000 0.650 81 V HN 0.830 nan 8.190 nan 0.000 0.450 82 Q N 0.059 119.840 119.800 -0.032 0.000 2.437 82 Q HA -0.177 4.173 4.340 0.017 0.000 0.210 82 Q C 1.415 177.401 176.000 -0.023 0.000 0.972 82 Q CA 1.616 57.397 55.803 -0.037 0.000 0.903 82 Q CB -0.313 28.393 28.738 -0.053 0.000 0.967 82 Q HN 0.688 nan 8.270 nan 0.000 0.486 83 E N 0.587 120.776 120.200 -0.017 0.000 2.476 83 E HA 0.216 4.576 4.350 0.017 0.000 0.196 83 E C -0.435 176.176 176.600 0.018 0.000 1.029 83 E CA -0.257 56.142 56.400 -0.002 0.000 0.896 83 E CB 0.470 30.168 29.700 -0.003 0.000 1.012 83 E HN 0.323 nan 8.360 nan 0.000 0.475 84 L N 0.650 121.889 121.223 0.026 0.000 2.292 84 L HA 0.199 4.549 4.340 0.017 0.000 0.284 84 L C 1.185 178.071 176.870 0.026 0.000 1.065 84 L CA -0.182 54.682 54.840 0.040 0.000 0.806 84 L CB 1.619 43.717 42.059 0.064 0.000 1.175 84 L HN -0.016 nan 8.230 nan 0.000 0.431 85 S N 0.944 116.659 115.700 0.026 0.000 2.502 85 S HA 0.068 4.548 4.470 0.017 0.000 0.228 85 S C -0.071 174.537 174.600 0.014 0.000 1.061 85 S CA 0.225 58.434 58.200 0.015 0.000 0.935 85 S CB 0.270 63.477 63.200 0.013 0.000 0.809 85 S HN 0.812 nan 8.310 nan 0.000 0.510 86 D N -0.473 119.939 120.400 0.021 0.000 2.803 86 D HA 0.500 5.150 4.640 0.017 0.000 0.218 86 D C -1.810 174.502 176.300 0.020 0.000 1.245 86 D CA -0.361 53.648 54.000 0.015 0.000 0.821 86 D CB 2.164 42.968 40.800 0.007 0.000 1.626 86 D HN 0.013 nan 8.370 nan 0.000 0.487 87 V N 3.980 123.902 119.914 0.014 0.000 2.567 87 V HA 0.640 4.770 4.120 0.017 0.000 0.298 87 V C -0.507 175.574 176.094 -0.021 0.000 1.047 87 V CA -0.794 61.511 62.300 0.008 0.000 0.880 87 V CB 1.576 33.421 31.823 0.038 0.000 1.009 87 V HN 0.480 nan 8.190 nan 0.000 0.429 88 R N 1.802 122.269 120.500 -0.054 0.000 2.807 88 R HA 0.876 5.227 4.340 0.017 0.000 0.276 88 R C -0.651 175.577 176.300 -0.120 0.000 0.979 88 R CA -0.643 55.416 56.100 -0.067 0.000 0.928 88 R CB 2.355 32.625 30.300 -0.049 0.000 1.191 88 R HN 0.716 nan 8.270 nan 0.000 0.471 89 T N -0.540 113.949 114.554 -0.109 0.000 2.889 89 T HA 0.535 4.895 4.350 0.017 0.000 0.315 89 T C -1.258 173.429 174.700 -0.022 0.000 1.291 89 T CA -0.303 61.716 62.100 -0.134 0.000 1.028 89 T CB 1.442 70.233 68.868 -0.130 0.000 1.235 89 T HN 0.451 nan 8.240 nan 0.000 0.491 90 S N 1.557 117.254 115.700 -0.005 0.000 2.568 90 S HA 0.883 5.363 4.470 0.017 0.000 0.293 90 S C -1.945 172.855 174.600 0.333 0.000 1.089 90 S CA -0.693 57.589 58.200 0.136 0.000 0.945 90 S CB 1.606 64.844 63.200 0.064 0.000 1.077 90 S HN 0.703 nan 8.310 nan 0.000 0.485 91 W N 1.061 122.449 121.300 0.147 0.000 3.464 91 W HA 0.508 5.177 4.660 0.014 0.000 0.292 91 W C -1.781 174.802 176.519 0.108 0.000 1.262 91 W CA -0.240 57.202 57.345 0.163 0.000 1.202 91 W CB 0.933 30.538 29.460 0.242 0.000 1.334 91 W HN 0.515 nan 8.180 nan 0.000 0.561 92 T N 5.673 120.066 114.554 -0.268 0.000 2.879 92 T HA 0.651 5.011 4.350 0.017 0.000 0.290 92 T C -0.729 173.510 174.700 -0.768 0.000 0.993 92 T CA -0.569 61.304 62.100 -0.378 0.000 0.975 92 T CB 0.777 69.544 68.868 -0.168 0.000 0.981 92 T HN 0.498 nan 8.240 nan 0.000 0.439 93 L N 0.565 121.344 121.223 -0.741 0.000 2.333 93 L HA 0.970 5.320 4.340 0.017 0.000 0.269 93 L C -0.351 176.329 176.870 -0.317 0.000 1.010 93 L CA -0.633 53.805 54.840 -0.670 0.000 0.818 93 L CB 1.774 43.348 42.059 -0.807 0.000 1.306 93 L HN 0.370 nan 8.230 nan 0.000 0.430 94 T N 2.505 116.909 114.554 -0.249 0.000 2.809 94 T HA 0.528 4.888 4.350 0.017 0.000 0.296 94 T C -2.572 171.979 174.700 -0.247 0.000 1.015 94 T CA -0.876 61.101 62.100 -0.205 0.000 0.954 94 T CB 1.264 70.016 68.868 -0.195 0.000 0.950 94 T HN 0.586 nan 8.240 nan 0.000 0.450 95 P HA 0.549 nan 4.420 nan 0.000 0.278 95 P C -0.527 176.688 177.300 -0.143 0.000 1.258 95 P CA -0.734 62.281 63.100 -0.143 0.000 0.811 95 P CB 1.081 32.849 31.700 0.114 0.000 1.063 96 I N -2.835 117.674 120.570 -0.103 0.000 3.170 96 I HA 0.552 4.732 4.170 0.017 0.000 0.312 96 I C 0.696 176.947 176.117 0.223 0.000 1.085 96 I CA -0.835 60.458 61.300 -0.013 0.000 0.999 96 I CB 1.961 39.878 38.000 -0.138 0.000 1.233 96 I HN 0.278 nan 8.210 nan 0.000 0.467 97 T N -2.047 112.596 114.554 0.148 0.000 3.092 97 T HA 0.237 4.597 4.350 0.017 0.000 0.258 97 T C 0.598 175.392 174.700 0.157 0.000 1.031 97 T CA 0.348 62.537 62.100 0.149 0.000 0.925 97 T CB -0.733 68.178 68.868 0.070 0.000 1.036 97 T HN 0.899 nan 8.240 nan 0.000 0.544 98 T N -1.879 112.800 114.554 0.208 0.000 2.910 98 T HA 0.741 5.102 4.350 0.017 0.000 0.287 98 T C 0.584 175.480 174.700 0.326 0.000 1.050 98 T CA -0.263 61.948 62.100 0.186 0.000 1.011 98 T CB 1.344 70.280 68.868 0.113 0.000 1.195 98 T HN 1.157 nan 8.240 nan 0.000 0.540 99 G N 0.510 109.453 108.800 0.239 0.000 2.828 99 G HA2 -0.041 3.930 3.960 0.017 0.000 0.463 99 G HA3 -0.041 3.930 3.960 0.017 0.000 0.463 99 G C -0.960 174.085 174.900 0.241 0.000 1.394 99 G CA -0.807 44.481 45.100 0.313 0.000 0.862 99 G HN 0.903 nan 8.290 nan 0.000 0.540 100 R N 0.452 121.121 120.500 0.281 0.000 2.435 100 R HA 0.576 4.926 4.340 0.017 0.000 0.308 100 R C -0.021 176.497 176.300 0.364 0.000 0.975 100 R CA -0.524 55.624 56.100 0.081 0.000 0.867 100 R CB 1.380 31.696 30.300 0.026 0.000 1.171 100 R HN 0.822 nan 8.270 nan 0.000 0.470 101 W N 1.430 122.908 121.300 0.297 0.000 2.989 101 W HA 0.372 5.044 4.660 0.019 0.000 0.344 101 W C -1.594 175.167 176.519 0.404 0.000 1.233 101 W CA -0.967 56.660 57.345 0.469 0.000 1.187 101 W CB 0.514 30.170 29.460 0.327 0.000 1.443 101 W HN 0.450 nan 8.180 nan 0.000 0.573 102 N N 0.704 119.851 118.700 0.745 0.000 2.509 102 N HA 0.734 5.484 4.740 0.017 0.000 0.280 102 N C -1.782 174.220 175.510 0.821 0.000 1.306 102 N CA -0.763 52.591 53.050 0.508 0.000 0.782 102 N CB 1.782 40.110 38.487 -0.265 0.000 1.493 102 N HN 0.721 nan 8.380 nan 0.000 0.498 103 A N -0.514 122.724 122.820 0.697 0.000 2.310 103 A HA 0.871 5.202 4.320 0.017 0.000 0.304 103 A C -0.998 176.869 177.584 0.473 0.000 1.231 103 A CA -0.334 52.104 52.037 0.669 0.000 0.799 103 A CB -0.106 19.340 19.000 0.744 0.000 1.162 103 A HN 1.123 nan 8.150 nan 0.000 0.486 104 A N 1.926 124.888 122.820 0.236 0.000 2.574 104 A HA 0.688 5.018 4.320 0.017 0.000 0.297 104 A C -1.446 176.150 177.584 0.020 0.000 1.062 104 A CA -0.521 51.619 52.037 0.172 0.000 0.686 104 A CB 0.659 19.594 19.000 -0.108 0.000 1.285 104 A HN 0.679 nan 8.150 nan 0.000 0.403 105 Y N 0.718 121.031 120.300 0.022 0.000 2.336 105 Y HA 0.439 4.997 4.550 0.013 0.000 0.331 105 Y C 0.265 176.162 175.900 -0.005 0.000 1.211 105 Y CA 0.911 58.986 58.100 -0.042 0.000 1.346 105 Y CB 1.046 39.463 38.460 -0.072 0.000 1.271 105 Y HN 0.664 nan 8.280 nan 0.000 0.538 106 D N 2.843 123.315 120.400 0.120 0.000 2.620 106 D HA 0.437 5.087 4.640 0.017 0.000 0.252 106 D C -1.309 174.903 176.300 -0.147 0.000 1.207 106 D CA -0.257 53.687 54.000 -0.094 0.000 0.884 106 D CB 0.706 41.451 40.800 -0.092 0.000 1.262 106 D HN 0.367 nan 8.370 nan 0.000 0.552 107 I N 2.995 123.385 120.570 -0.300 0.000 2.436 107 I HA 0.441 4.621 4.170 0.017 0.000 0.289 107 I C -0.769 175.051 176.117 -0.494 0.000 1.010 107 I CA -0.840 60.312 61.300 -0.246 0.000 1.098 107 I CB 1.530 39.502 38.000 -0.047 0.000 1.266 107 I HN 0.191 nan 8.210 nan 0.000 0.434 108 W N 5.904 126.926 121.300 -0.463 0.000 2.520 108 W HA 0.638 5.307 4.660 0.016 0.000 0.323 108 W C -0.803 175.308 176.519 -0.681 0.000 1.062 108 W CA -0.374 56.567 57.345 -0.672 0.000 1.215 108 W CB 1.405 30.045 29.460 -1.368 0.000 1.340 108 W HN 0.146 nan 8.180 nan 0.000 0.516 109 F N 1.847 121.874 119.950 0.129 0.000 2.588 109 F HA 0.694 5.232 4.527 0.017 0.000 0.314 109 F C 0.306 176.248 175.800 0.235 0.000 1.069 109 F CA -0.968 57.209 58.000 0.295 0.000 0.931 109 F CB 2.152 41.371 39.000 0.365 0.000 1.260 109 F HN 0.202 nan 8.300 nan 0.000 0.465 110 S N 0.592 116.566 115.700 0.457 0.000 2.587 110 S HA 0.532 5.012 4.470 0.017 0.000 0.269 110 S C -2.874 171.715 174.600 -0.019 0.000 1.154 110 S CA -1.237 56.978 58.200 0.025 0.000 0.824 110 S CB 1.980 65.210 63.200 0.050 0.000 1.118 110 S HN 0.189 nan 8.310 nan 0.000 0.462 111 P HA 0.119 nan 4.420 nan 0.000 0.229 111 P C 0.528 177.967 177.300 0.231 0.000 1.160 111 P CA 0.748 63.808 63.100 -0.068 0.000 0.777 111 P CB -0.210 31.406 31.700 -0.140 0.000 0.814 112 V N -4.725 115.259 119.914 0.117 0.000 3.103 112 V HA 0.485 4.616 4.120 0.017 0.000 0.318 112 V C 1.353 177.366 176.094 -0.134 0.000 1.114 112 V CA -0.221 62.083 62.300 0.007 0.000 1.020 112 V CB 0.916 32.704 31.823 -0.059 0.000 1.085 112 V HN -0.087 nan 8.190 nan 0.000 0.446 113 T N -1.047 113.312 114.554 -0.324 0.000 3.067 113 T HA 0.059 4.419 4.350 0.017 0.000 0.257 113 T C 0.628 175.269 174.700 -0.099 0.000 1.105 113 T CA 0.790 62.660 62.100 -0.384 0.000 1.104 113 T CB -0.838 67.735 68.868 -0.491 0.000 0.925 113 T HN 1.003 nan 8.240 nan 0.000 0.498 114 N N 1.699 120.311 118.700 -0.146 0.000 2.422 114 N HA 0.305 5.055 4.740 0.017 0.000 0.264 114 N C 0.447 175.746 175.510 -0.351 0.000 1.063 114 N CA -0.235 52.700 53.050 -0.191 0.000 0.959 114 N CB 1.493 39.873 38.487 -0.179 0.000 1.087 114 N HN 0.154 nan 8.380 nan 0.000 0.483 115 S N 0.582 116.012 115.700 -0.450 0.000 2.593 115 S HA 0.229 4.709 4.470 0.017 0.000 0.236 115 S C 1.585 175.712 174.600 -0.788 0.000 0.991 115 S CA -0.264 57.421 58.200 -0.857 0.000 0.963 115 S CB -0.143 62.486 63.200 -0.952 0.000 0.865 115 S HN 0.655 nan 8.310 nan 0.000 0.488 116 G N 2.431 110.953 108.800 -0.462 0.000 2.462 116 G HA2 -0.195 3.776 3.960 0.017 0.000 0.220 116 G HA3 -0.195 3.776 3.960 0.017 0.000 0.220 116 G C 1.091 175.796 174.900 -0.324 0.000 1.121 116 G CA 0.632 45.535 45.100 -0.328 0.000 0.758 116 G HN 0.649 nan 8.290 nan 0.000 0.559 117 N N -0.539 117.913 118.700 -0.414 0.000 2.238 117 N HA 0.366 5.116 4.740 0.017 0.000 0.222 117 N C 0.953 176.159 175.510 -0.507 0.000 1.133 117 N CA 0.355 53.211 53.050 -0.323 0.000 0.854 117 N CB 0.343 38.688 38.487 -0.236 0.000 1.041 117 N HN 0.402 nan 8.380 nan 0.000 0.510 118 G N 0.686 108.826 108.800 -1.101 0.000 2.512 118 G HA2 -0.272 3.699 3.960 0.017 0.000 0.210 118 G HA3 -0.272 3.699 3.960 0.017 0.000 0.210 118 G C -0.821 173.007 174.900 -1.786 0.000 1.295 118 G CA -0.443 43.620 45.100 -1.729 0.000 0.934 118 G HN 0.334 nan 8.290 nan 0.000 0.554 119 Y N 0.960 120.701 120.300 -0.931 0.000 2.698 119 Y HA 0.572 5.133 4.550 0.018 0.000 0.261 119 Y C 1.298 177.060 175.900 -0.229 0.000 1.104 119 Y CA -0.009 57.710 58.100 -0.635 0.000 1.145 119 Y CB 0.614 38.649 38.460 -0.709 0.000 1.191 119 Y HN 0.481 nan 8.280 nan 0.000 0.564 120 S N 0.736 116.421 115.700 -0.024 0.000 2.558 120 S HA 0.294 4.774 4.470 0.017 0.000 0.288 120 S C 1.370 176.024 174.600 0.091 0.000 1.318 120 S CA 1.084 59.401 58.200 0.195 0.000 1.056 120 S CB 0.470 63.743 63.200 0.122 0.000 0.853 120 S HN 0.947 nan 8.310 nan 0.000 0.505 121 G N 1.793 110.690 108.800 0.163 0.000 2.184 121 G HA2 -0.198 3.773 3.960 0.017 0.000 0.264 121 G HA3 -0.198 3.773 3.960 0.017 0.000 0.264 121 G C 0.426 175.209 174.900 -0.196 0.000 0.975 121 G CA 0.325 45.453 45.100 0.046 0.000 0.642 121 G HN 1.083 nan 8.290 nan 0.000 0.536 122 G N -0.648 108.086 108.800 -0.110 0.000 3.310 122 G HA2 0.950 4.920 3.960 0.017 0.000 0.176 122 G HA3 0.950 4.920 3.960 0.017 0.000 0.176 122 G C -0.060 174.947 174.900 0.179 0.000 1.307 122 G CA 0.732 45.600 45.100 -0.387 0.000 0.935 122 G HN 1.741 nan 8.290 nan 0.000 0.628 123 A N -1.114 121.941 122.820 0.392 0.000 2.594 123 A HA 0.709 5.039 4.320 0.017 0.000 0.295 123 A C -1.362 176.453 177.584 0.386 0.000 1.071 123 A CA -0.407 51.941 52.037 0.519 0.000 0.685 123 A CB 1.763 21.069 19.000 0.509 0.000 1.285 123 A HN 0.563 nan 8.150 nan 0.000 0.405 124 E N 1.294 121.638 120.200 0.239 0.000 2.185 124 E HA 0.560 4.920 4.350 0.017 0.000 0.261 124 E C -1.897 174.628 176.600 -0.125 0.000 0.879 124 E CA -0.430 55.796 56.400 -0.289 0.000 0.756 124 E CB 1.327 30.759 29.700 -0.446 0.000 1.152 124 E HN 0.643 nan 8.360 nan 0.000 0.416 125 L N 6.120 127.300 121.223 -0.072 0.000 2.298 125 L HA 0.504 4.854 4.340 0.017 0.000 0.284 125 L C -0.902 175.946 176.870 -0.037 0.000 1.013 125 L CA -0.430 54.431 54.840 0.034 0.000 0.824 125 L CB 0.863 43.075 42.059 0.256 0.000 1.221 125 L HN 0.642 nan 8.230 nan 0.000 0.418 126 M N 5.761 125.340 119.600 -0.034 0.000 2.472 126 M HA 0.498 4.988 4.480 0.017 0.000 0.331 126 M C -0.942 175.503 176.300 0.242 0.000 1.170 126 M CA -0.553 54.815 55.300 0.114 0.000 1.009 126 M CB 2.322 35.071 32.600 0.248 0.000 1.672 126 M HN 0.461 nan 8.290 nan 0.000 0.453 127 I N 1.634 122.387 120.570 0.305 0.000 2.448 127 I HA 0.253 4.433 4.170 0.017 0.000 0.281 127 I C -1.524 174.972 176.117 0.631 0.000 1.027 127 I CA -0.452 61.007 61.300 0.264 0.000 1.111 127 I CB 1.151 39.002 38.000 -0.249 0.000 1.236 127 I HN 0.594 nan 8.210 nan 0.000 0.452 128 W N 6.876 128.425 121.300 0.416 0.000 2.331 128 W HA 0.395 5.066 4.660 0.018 0.000 0.306 128 W C 0.685 177.639 176.519 0.725 0.000 1.162 128 W CA -0.507 57.156 57.345 0.530 0.000 1.232 128 W CB 0.617 30.312 29.460 0.392 0.000 1.235 128 W HN 0.452 nan 8.180 nan 0.000 0.479 129 L N 2.329 124.067 121.223 0.858 0.000 2.470 129 L HA 0.201 4.552 4.340 0.017 0.000 0.219 129 L C 0.810 177.955 176.870 0.459 0.000 1.071 129 L CA 0.542 55.794 54.840 0.686 0.000 0.850 129 L CB -0.040 42.384 42.059 0.607 0.000 1.040 129 L HN 0.373 nan 8.230 nan 0.000 0.475 130 N N -1.021 117.975 118.700 0.494 0.000 2.927 130 N HA 0.334 5.084 4.740 0.017 0.000 0.248 130 N C -2.167 173.509 175.510 0.276 0.000 1.443 130 N CA -0.263 52.798 53.050 0.019 0.000 0.870 130 N CB 2.441 41.007 38.487 0.132 0.000 1.444 130 N HN 0.029 nan 8.380 nan 0.000 0.519 131 W N 0.125 121.401 121.300 -0.039 0.000 2.986 131 W HA 0.550 5.221 4.660 0.019 0.000 0.345 131 W C -1.869 174.141 176.519 -0.848 0.000 1.191 131 W CA -0.659 56.387 57.345 -0.498 0.000 1.170 131 W CB 0.269 29.667 29.460 -0.103 0.000 1.438 131 W HN 0.615 nan 8.180 nan 0.000 0.567 132 N N -0.837 117.315 118.700 -0.914 0.000 2.484 132 N HA 0.498 5.248 4.740 0.017 0.000 0.269 132 N C 0.192 175.477 175.510 -0.375 0.000 1.237 132 N CA 0.253 52.925 53.050 -0.630 0.000 0.838 132 N CB 2.048 40.069 38.487 -0.776 0.000 1.593 132 N HN 1.713 nan 8.380 nan 0.000 0.485 133 G N 0.523 109.226 108.800 -0.162 0.000 2.132 133 G HA2 0.051 4.021 3.960 0.017 0.000 0.234 133 G HA3 0.051 4.021 3.960 0.017 0.000 0.234 133 G C 0.855 175.682 174.900 -0.120 0.000 0.989 133 G CA 0.700 45.728 45.100 -0.120 0.000 0.676 133 G HN 1.825 nan 8.290 nan 0.000 0.522 134 G N -2.121 106.633 108.800 -0.078 0.000 2.148 134 G HA2 0.068 4.038 3.960 0.017 0.000 0.254 134 G HA3 0.068 4.038 3.960 0.017 0.000 0.254 134 G C 1.032 175.810 174.900 -0.203 0.000 0.981 134 G CA 1.272 46.312 45.100 -0.100 0.000 0.670 134 G HN 2.288 nan 8.290 nan 0.000 0.528 135 V N -1.885 117.854 119.914 -0.292 0.000 2.811 135 V HA 0.813 4.944 4.120 0.017 0.000 0.302 135 V C 0.625 176.559 176.094 -0.267 0.000 1.063 135 V CA -0.580 61.443 62.300 -0.462 0.000 1.088 135 V CB 1.382 32.697 31.823 -0.846 0.000 0.982 135 V HN 0.270 nan 8.190 nan 0.000 0.485 136 M N 3.133 122.580 119.600 -0.255 0.000 2.550 136 M HA 0.604 5.094 4.480 0.017 0.000 0.292 136 M C -2.746 173.282 176.300 -0.454 0.000 1.221 136 M CA -1.936 53.087 55.300 -0.461 0.000 0.873 136 M CB 1.526 33.858 32.600 -0.447 0.000 1.727 136 M HN 0.492 nan 8.290 nan 0.000 0.459 137 P HA 0.285 nan 4.420 nan 0.000 0.273 137 P C 0.126 177.237 177.300 -0.316 0.000 1.250 137 P CA -0.183 62.430 63.100 -0.812 0.000 0.793 137 P CB 0.343 31.144 31.700 -1.498 0.000 1.011 138 G N -0.854 107.952 108.800 0.010 0.000 2.599 138 G HA2 0.470 4.441 3.960 0.017 0.000 0.264 138 G HA3 0.470 4.441 3.960 0.017 0.000 0.264 138 G C 0.330 175.260 174.900 0.050 0.000 1.200 138 G CA 0.111 45.194 45.100 -0.027 0.000 0.896 138 G HN 0.818 nan 8.290 nan 0.000 0.536 139 G N -0.586 108.248 108.800 0.057 0.000 2.525 139 G HA2 0.215 4.185 3.960 0.017 0.000 0.248 139 G HA3 0.215 4.185 3.960 0.017 0.000 0.248 139 G C 0.277 175.318 174.900 0.236 0.000 1.238 139 G CA 0.831 45.957 45.100 0.044 0.000 0.926 139 G HN 2.270 nan 8.290 nan 0.000 0.574 140 S N -1.139 114.635 115.700 0.123 0.000 2.570 140 S HA 0.728 5.209 4.470 0.017 0.000 0.286 140 S C -0.291 174.069 174.600 -0.400 0.000 1.099 140 S CA 0.013 58.171 58.200 -0.071 0.000 0.913 140 S CB 2.355 65.506 63.200 -0.083 0.000 1.085 140 S HN 1.092 nan 8.310 nan 0.000 0.480 141 R N 1.173 121.073 120.500 -1.000 0.000 2.316 141 R HA 0.404 4.754 4.340 0.017 0.000 0.314 141 R C 0.813 176.805 176.300 -0.514 0.000 1.069 141 R CA -0.100 55.292 56.100 -1.181 0.000 0.959 141 R CB 0.463 29.909 30.300 -1.423 0.000 0.987 141 R HN 0.753 nan 8.270 nan 0.000 0.446 142 V N 1.108 120.824 119.914 -0.330 0.000 3.661 142 V HA 0.541 4.671 4.120 0.017 0.000 0.271 142 V C 0.354 176.373 176.094 -0.125 0.000 1.315 142 V CA 0.661 62.867 62.300 -0.157 0.000 1.072 142 V CB 0.024 31.826 31.823 -0.035 0.000 0.830 142 V HN 0.727 nan 8.190 nan 0.000 0.443 143 A N -0.744 121.990 122.820 -0.143 0.000 2.540 143 A HA 0.759 5.090 4.320 0.017 0.000 0.291 143 A C -0.642 176.912 177.584 -0.051 0.000 1.083 143 A CA -0.090 51.900 52.037 -0.077 0.000 0.650 143 A CB 1.144 20.123 19.000 -0.034 0.000 1.292 143 A HN 0.158 nan 8.150 nan 0.000 0.435 144 T N 0.337 114.893 114.554 0.004 0.000 2.928 144 T HA 0.620 4.981 4.350 0.017 0.000 0.296 144 T C -1.429 173.330 174.700 0.097 0.000 1.000 144 T CA -0.346 61.794 62.100 0.066 0.000 0.989 144 T CB 1.315 70.209 68.868 0.043 0.000 1.005 144 T HN 1.587 nan 8.240 nan 0.000 0.442 145 V N 2.704 122.728 119.914 0.183 0.000 3.007 145 V HA 0.555 4.685 4.120 0.017 0.000 0.311 145 V C -1.227 175.008 176.094 0.235 0.000 1.120 145 V CA -0.877 61.526 62.300 0.172 0.000 0.980 145 V CB 2.340 34.266 31.823 0.170 0.000 1.033 145 V HN 0.910 nan 8.190 nan 0.000 0.429 146 E N 5.020 125.311 120.200 0.151 0.000 2.167 146 E HA 0.626 4.986 4.350 0.017 0.000 0.284 146 E C -1.287 175.390 176.600 0.128 0.000 1.016 146 E CA -0.206 56.287 56.400 0.156 0.000 0.817 146 E CB 1.453 31.199 29.700 0.077 0.000 1.080 146 E HN 0.465 nan 8.360 nan 0.000 0.397 147 L N 1.182 122.535 121.223 0.217 0.000 2.466 147 L HA 0.456 4.806 4.340 0.017 0.000 0.258 147 L C 0.084 176.986 176.870 0.053 0.000 0.973 147 L CA -0.998 53.801 54.840 -0.067 0.000 0.826 147 L CB 1.939 43.644 42.059 -0.590 0.000 1.372 147 L HN 0.703 nan 8.230 nan 0.000 0.409 148 A N 1.823 124.589 122.820 -0.089 0.000 2.665 148 A HA -0.022 4.308 4.320 0.017 0.000 0.301 148 A C 1.344 179.042 177.584 0.190 0.000 1.509 148 A CA 1.546 53.604 52.037 0.035 0.000 0.789 148 A CB -1.866 17.147 19.000 0.023 0.000 1.024 148 A HN 2.003 nan 8.150 nan 0.000 0.460 149 G N -3.859 105.032 108.800 0.152 0.000 2.176 149 G HA2 0.282 4.253 3.960 0.017 0.000 0.253 149 G HA3 0.282 4.253 3.960 0.017 0.000 0.253 149 G C 0.609 175.595 174.900 0.144 0.000 0.979 149 G CA 1.226 46.409 45.100 0.139 0.000 0.641 149 G HN 2.683 nan 8.290 nan 0.000 0.530 150 A N -1.445 121.505 122.820 0.217 0.000 2.524 150 A HA 0.940 5.270 4.320 0.017 0.000 0.289 150 A C -0.230 177.298 177.584 -0.093 0.000 1.248 150 A CA 0.451 52.486 52.037 -0.004 0.000 0.712 150 A CB 0.997 19.875 19.000 -0.203 0.000 1.312 150 A HN 0.819 nan 8.150 nan 0.000 0.441 151 T N 0.498 114.842 114.554 -0.351 0.000 2.823 151 T HA 0.597 4.958 4.350 0.017 0.000 0.279 151 T C -1.502 172.945 174.700 -0.422 0.000 0.998 151 T CA 0.227 62.209 62.100 -0.197 0.000 0.994 151 T CB 0.414 69.241 68.868 -0.068 0.000 0.960 151 T HN 0.479 nan 8.240 nan 0.000 0.448 152 W N 1.104 122.528 121.300 0.207 0.000 2.998 152 W HA 0.457 5.125 4.660 0.013 0.000 0.335 152 W C -0.126 176.523 176.519 0.218 0.000 1.110 152 W CA -1.001 56.514 57.345 0.283 0.000 1.230 152 W CB 0.871 30.607 29.460 0.460 0.000 1.405 152 W HN 0.541 nan 8.180 nan 0.000 0.493 153 E N 1.238 121.675 120.200 0.396 0.000 2.354 153 E HA 0.382 4.742 4.350 0.017 0.000 0.269 153 E C -0.775 175.967 176.600 0.236 0.000 1.036 153 E CA -0.547 55.998 56.400 0.241 0.000 0.876 153 E CB 1.431 31.301 29.700 0.283 0.000 1.009 153 E HN 0.135 nan 8.360 nan 0.000 0.416 154 V N 3.426 123.345 119.914 0.008 0.000 2.384 154 V HA 0.254 4.384 4.120 0.017 0.000 0.287 154 V C -0.950 175.044 176.094 -0.168 0.000 1.020 154 V CA -0.792 61.420 62.300 -0.146 0.000 0.850 154 V CB 0.254 31.977 31.823 -0.166 0.000 0.987 154 V HN 0.597 nan 8.190 nan 0.000 0.436 155 W N 4.296 125.440 121.300 -0.260 0.000 2.573 155 W HA 0.683 5.354 4.660 0.018 0.000 0.326 155 W C -0.700 175.734 176.519 -0.142 0.000 1.049 155 W CA -0.650 56.592 57.345 -0.172 0.000 1.220 155 W CB 1.427 30.771 29.460 -0.194 0.000 1.373 155 W HN 0.567 nan 8.180 nan 0.000 0.507 156 Y N 1.836 122.104 120.300 -0.054 0.000 2.492 156 Y HA 0.783 5.343 4.550 0.017 0.000 0.346 156 Y C -1.143 174.627 175.900 -0.218 0.000 0.997 156 Y CA -1.591 56.359 58.100 -0.249 0.000 1.025 156 Y CB 1.569 39.736 38.460 -0.489 0.000 1.263 156 Y HN 0.554 nan 8.280 nan 0.000 0.454 157 A N 4.079 126.147 122.820 -1.254 0.000 2.398 157 A HA 0.455 4.786 4.320 0.017 0.000 0.301 157 A C -1.852 174.807 177.584 -1.542 0.000 1.041 157 A CA -0.702 50.553 52.037 -1.303 0.000 0.711 157 A CB 1.127 19.199 19.000 -1.546 0.000 1.240 157 A HN 0.714 nan 8.150 nan 0.000 0.420 158 D N 2.777 122.588 120.400 -0.982 0.000 2.500 158 D HA 0.407 5.057 4.640 0.017 0.000 0.219 158 D C -0.138 176.059 176.300 -0.172 0.000 1.137 158 D CA 0.094 53.820 54.000 -0.456 0.000 0.946 158 D CB 0.080 40.819 40.800 -0.102 0.000 1.022 158 D HN 0.410 nan 8.370 nan 0.000 0.518 159 W N 1.111 122.241 121.300 -0.285 0.000 2.537 159 W HA 0.275 4.944 4.660 0.016 0.000 0.591 159 W C 1.478 177.826 176.519 -0.285 0.000 1.460 159 W CA -0.594 56.540 57.345 -0.352 0.000 1.308 159 W CB -0.689 28.401 29.460 -0.617 0.000 3.071 159 W HN 0.159 nan 8.180 nan 0.000 0.738 160 D N -0.366 119.959 120.400 -0.124 0.000 2.263 160 D HA -0.079 4.571 4.640 0.017 0.000 0.208 160 D C 0.115 176.557 176.300 0.237 0.000 0.971 160 D CA 1.314 55.312 54.000 -0.002 0.000 0.867 160 D CB 0.086 40.868 40.800 -0.030 0.000 0.929 160 D HN 0.248 nan 8.370 nan 0.000 0.492 161 W N 0.102 121.584 121.300 0.303 0.000 3.029 161 W HA 0.433 5.104 4.660 0.018 0.000 0.339 161 W C -0.862 175.813 176.519 0.260 0.000 1.198 161 W CA -1.193 56.318 57.345 0.275 0.000 1.148 161 W CB -0.073 29.594 29.460 0.346 0.000 1.451 161 W HN -0.421 nan 8.180 nan 0.000 0.564 162 N N 1.328 120.317 118.700 0.482 0.000 2.470 162 N HA 0.123 4.873 4.740 0.017 0.000 0.268 162 N C -1.550 174.138 175.510 0.296 0.000 1.136 162 N CA -0.420 52.810 53.050 0.299 0.000 0.961 162 N CB 0.743 39.501 38.487 0.450 0.000 1.067 162 N HN 0.508 nan 8.380 nan 0.000 0.468 163 Y N 4.003 124.143 120.300 -0.267 0.000 2.328 163 Y HA 0.509 5.069 4.550 0.017 0.000 0.337 163 Y C -1.112 174.639 175.900 -0.249 0.000 1.008 163 Y CA -0.746 57.195 58.100 -0.265 0.000 1.129 163 Y CB 0.484 38.428 38.460 -0.860 0.000 1.185 163 Y HN 0.368 nan 8.280 nan 0.000 0.476 164 I N 6.047 126.350 120.570 -0.445 0.000 2.478 164 I HA 0.678 4.859 4.170 0.017 0.000 0.287 164 I C -0.860 174.962 176.117 -0.493 0.000 1.042 164 I CA -0.702 60.399 61.300 -0.333 0.000 1.067 164 I CB 2.015 39.989 38.000 -0.043 0.000 1.233 164 I HN 0.722 nan 8.210 nan 0.000 0.431 165 A N 5.359 127.898 122.820 -0.468 0.000 2.343 165 A HA 0.785 5.115 4.320 0.017 0.000 0.308 165 A C -1.627 175.813 177.584 -0.239 0.000 1.092 165 A CA -0.427 51.403 52.037 -0.345 0.000 0.751 165 A CB 0.588 19.287 19.000 -0.501 0.000 1.203 165 A HN 0.544 nan 8.150 nan 0.000 0.452 166 Y N 1.331 121.659 120.300 0.047 0.000 2.353 166 Y HA 0.527 5.087 4.550 0.018 0.000 0.340 166 Y C 0.714 176.839 175.900 0.376 0.000 0.972 166 Y CA -0.021 58.223 58.100 0.241 0.000 1.157 166 Y CB 1.305 39.860 38.460 0.158 0.000 1.157 166 Y HN 0.735 nan 8.280 nan 0.000 0.495 167 R N 3.929 124.714 120.500 0.476 0.000 2.310 167 R HA 0.412 4.762 4.340 0.017 0.000 0.324 167 R C -0.336 176.288 176.300 0.540 0.000 0.955 167 R CA -0.861 55.465 56.100 0.377 0.000 0.830 167 R CB 0.723 30.919 30.300 -0.174 0.000 1.154 167 R HN 0.740 nan 8.270 nan 0.000 0.458 168 R N 1.474 122.346 120.500 0.619 0.000 2.640 168 R HA -0.045 4.305 4.340 0.017 0.000 0.270 168 R C 1.036 177.459 176.300 0.206 0.000 1.024 168 R CA 0.918 57.058 56.100 0.066 0.000 1.085 168 R CB 0.729 30.996 30.300 -0.054 0.000 0.963 168 R HN 0.840 nan 8.270 nan 0.000 0.426 169 T N -1.247 113.316 114.554 0.014 0.000 2.962 169 T HA -0.085 4.276 4.350 0.017 0.000 0.270 169 T C 0.798 175.604 174.700 0.176 0.000 1.088 169 T CA 1.173 63.337 62.100 0.107 0.000 1.127 169 T CB -0.174 68.712 68.868 0.030 0.000 0.883 169 T HN 0.682 nan 8.240 nan 0.000 0.493 170 T N -0.128 114.500 114.554 0.123 0.000 2.912 170 T HA 0.621 4.981 4.350 0.017 0.000 0.299 170 T C -3.347 171.385 174.700 0.054 0.000 1.052 170 T CA -2.102 60.060 62.100 0.103 0.000 0.996 170 T CB 2.635 71.518 68.868 0.026 0.000 1.070 170 T HN -0.072 nan 8.240 nan 0.000 0.465 171 P HA 0.404 nan 4.420 nan 0.000 0.272 171 P C -0.438 176.811 177.300 -0.084 0.000 1.230 171 P CA 0.017 62.975 63.100 -0.236 0.000 0.788 171 P CB 1.117 32.465 31.700 -0.587 0.000 0.949 172 T N -1.172 113.372 114.554 -0.017 0.000 2.841 172 T HA 0.482 4.843 4.350 0.017 0.000 0.296 172 T C 0.632 175.350 174.700 0.029 0.000 1.166 172 T CA -0.171 61.944 62.100 0.025 0.000 1.007 172 T CB 0.865 69.784 68.868 0.084 0.000 1.253 172 T HN 0.494 nan 8.240 nan 0.000 0.511 173 T N -0.939 113.619 114.554 0.007 0.000 3.040 173 T HA 0.440 4.800 4.350 0.017 0.000 0.266 173 T C 0.351 175.010 174.700 -0.067 0.000 1.005 173 T CA 0.366 62.438 62.100 -0.045 0.000 0.906 173 T CB -0.213 68.615 68.868 -0.067 0.000 1.082 173 T HN 0.893 nan 8.240 nan 0.000 0.531 174 S N 0.460 116.173 115.700 0.021 0.000 2.552 174 S HA 0.691 5.171 4.470 0.017 0.000 0.272 174 S C -1.188 173.499 174.600 0.144 0.000 1.150 174 S CA -0.464 57.764 58.200 0.048 0.000 0.849 174 S CB 1.723 64.929 63.200 0.010 0.000 1.113 174 S HN 0.994 nan 8.310 nan 0.000 0.458 175 V N -1.134 118.903 119.914 0.205 0.000 2.925 175 V HA 0.969 5.099 4.120 0.017 0.000 0.311 175 V C -0.433 175.765 176.094 0.175 0.000 1.104 175 V CA -0.492 61.938 62.300 0.217 0.000 0.954 175 V CB 1.458 33.454 31.823 0.288 0.000 1.022 175 V HN 1.185 nan 8.190 nan 0.000 0.427 176 S N 2.292 118.069 115.700 0.129 0.000 2.707 176 S HA 0.497 4.977 4.470 0.017 0.000 0.303 176 S C -0.045 174.598 174.600 0.072 0.000 1.132 176 S CA -0.109 58.146 58.200 0.091 0.000 1.046 176 S CB 0.660 63.901 63.200 0.068 0.000 1.004 176 S HN 1.133 nan 8.310 nan 0.000 0.483 177 E N 1.490 121.719 120.200 0.047 0.000 2.297 177 E HA -0.223 4.137 4.350 0.017 0.000 0.228 177 E C -0.443 176.180 176.600 0.037 0.000 1.213 177 E CA 0.229 56.643 56.400 0.023 0.000 0.712 177 E CB -1.256 28.455 29.700 0.019 0.000 1.202 177 E HN 0.571 nan 8.360 nan 0.000 0.376 178 L N 1.418 122.669 121.223 0.047 0.000 2.499 178 L HA 0.067 4.417 4.340 0.017 0.000 0.273 178 L C 0.380 177.272 176.870 0.037 0.000 1.195 178 L CA 0.457 55.339 54.840 0.070 0.000 0.882 178 L CB 0.730 42.818 42.059 0.048 0.000 1.133 178 L HN 0.018 nan 8.230 nan 0.000 0.483 179 D N 4.577 125.024 120.400 0.078 0.000 2.435 179 D HA 0.055 4.705 4.640 0.017 0.000 0.230 179 D C 1.087 177.451 176.300 0.108 0.000 1.215 179 D CA 0.237 54.267 54.000 0.049 0.000 0.947 179 D CB 0.242 41.051 40.800 0.015 0.000 1.048 179 D HN 0.648 nan 8.370 nan 0.000 0.512 180 L N 2.786 124.041 121.223 0.054 0.000 2.201 180 L HA -0.121 4.229 4.340 0.017 0.000 0.212 180 L C 2.190 179.131 176.870 0.119 0.000 1.105 180 L CA 0.635 55.520 54.840 0.075 0.000 0.775 180 L CB -0.194 41.829 42.059 -0.059 0.000 0.913 180 L HN 0.243 nan 8.230 nan 0.000 0.440 181 K N 0.976 121.409 120.400 0.054 0.000 2.147 181 K HA -0.125 4.206 4.320 0.017 0.000 0.205 181 K C 2.004 178.587 176.600 -0.028 0.000 1.049 181 K CA 1.411 57.715 56.287 0.029 0.000 0.936 181 K CB -0.259 32.248 32.500 0.012 0.000 0.722 181 K HN 0.222 nan 8.250 nan 0.000 0.446 182 A N -0.344 122.423 122.820 -0.088 0.000 1.933 182 A HA -0.094 4.236 4.320 0.017 0.000 0.218 182 A C 1.974 179.327 177.584 -0.385 0.000 1.175 182 A CA 1.484 53.368 52.037 -0.255 0.000 0.628 182 A CB -0.762 18.011 19.000 -0.378 0.000 0.814 182 A HN 0.343 nan 8.150 nan 0.000 0.444 183 F N -0.252 119.495 119.950 -0.338 0.000 2.163 183 F HA 0.018 4.555 4.527 0.017 0.000 0.297 183 F C 2.128 177.750 175.800 -0.298 0.000 1.094 183 F CA 0.965 58.642 58.000 -0.538 0.000 1.290 183 F CB -0.396 38.154 39.000 -0.750 0.000 1.017 183 F HN 0.093 nan 8.300 nan 0.000 0.483 184 I N 0.082 120.670 120.570 0.030 0.000 2.226 184 I HA -0.292 3.888 4.170 0.017 0.000 0.245 184 I C 1.929 178.013 176.117 -0.055 0.000 1.100 184 I CA 1.374 62.681 61.300 0.012 0.000 1.374 184 I CB -0.462 37.593 38.000 0.093 0.000 1.057 184 I HN 0.064 nan 8.210 nan 0.000 0.413 185 D N 0.530 120.888 120.400 -0.070 0.000 2.144 185 D HA -0.222 4.428 4.640 0.017 0.000 0.199 185 D C 1.739 177.978 176.300 -0.102 0.000 0.984 185 D CA 1.479 55.424 54.000 -0.091 0.000 0.834 185 D CB -0.376 40.368 40.800 -0.093 0.000 0.955 185 D HN 0.387 nan 8.370 nan 0.000 0.465 186 D N 0.038 120.376 120.400 -0.104 0.000 2.117 186 D HA -0.087 4.563 4.640 0.017 0.000 0.197 186 D C 1.940 178.224 176.300 -0.026 0.000 0.987 186 D CA 1.581 55.543 54.000 -0.063 0.000 0.829 186 D CB 0.030 40.806 40.800 -0.039 0.000 0.961 186 D HN 0.091 nan 8.370 nan 0.000 0.460 187 A N -0.216 122.631 122.820 0.044 0.000 1.969 187 A HA -0.074 4.256 4.320 0.017 0.000 0.218 187 A C 2.424 179.928 177.584 -0.134 0.000 1.169 187 A CA 1.245 53.313 52.037 0.051 0.000 0.635 187 A CB -0.687 18.399 19.000 0.144 0.000 0.810 187 A HN 0.241 nan 8.150 nan 0.000 0.445 188 V N -0.201 119.620 119.914 -0.155 0.000 2.307 188 V HA -0.231 3.899 4.120 0.017 0.000 0.245 188 V C 3.057 179.015 176.094 -0.226 0.000 1.045 188 V CA 1.856 64.031 62.300 -0.209 0.000 1.024 188 V CB -1.121 30.594 31.823 -0.179 0.000 0.651 188 V HN 0.604 nan 8.190 nan 0.000 0.449 189 A N -0.030 122.673 122.820 -0.195 0.000 1.978 189 A HA -0.231 4.099 4.320 0.017 0.000 0.220 189 A C 2.281 179.699 177.584 -0.276 0.000 1.170 189 A CA 1.730 53.648 52.037 -0.197 0.000 0.636 189 A CB -0.482 18.426 19.000 -0.152 0.000 0.810 189 A HN 0.549 nan 8.150 nan 0.000 0.448 190 R N -1.550 118.711 120.500 -0.399 0.000 2.299 190 R HA 0.170 4.521 4.340 0.017 0.000 0.197 190 R C 1.287 177.110 176.300 -0.795 0.000 0.971 190 R CA 0.528 56.220 56.100 -0.680 0.000 1.030 190 R CB -0.139 29.519 30.300 -1.071 0.000 0.932 190 R HN 0.711 nan 8.270 nan 0.000 0.477 191 G N 0.167 108.660 108.800 -0.512 0.000 2.143 191 G HA2 -0.310 3.661 3.960 0.017 0.000 0.249 191 G HA3 -0.310 3.661 3.960 0.017 0.000 0.249 191 G C 0.455 175.232 174.900 -0.206 0.000 0.981 191 G CA 0.119 45.013 45.100 -0.344 0.000 0.665 191 G HN 0.513 nan 8.290 nan 0.000 0.528 192 Y N -0.413 119.764 120.300 -0.205 0.000 2.517 192 Y HA 0.473 5.033 4.550 0.017 0.000 0.281 192 Y C 1.538 177.375 175.900 -0.106 0.000 1.125 192 Y CA 0.011 58.040 58.100 -0.119 0.000 1.283 192 Y CB 0.536 38.943 38.460 -0.089 0.000 1.042 192 Y HN 0.270 nan 8.280 nan 0.000 0.547 193 I N 0.315 120.785 120.570 -0.167 0.000 2.619 193 I HA 0.312 4.492 4.170 0.017 0.000 0.292 193 I C -0.676 175.022 176.117 -0.698 0.000 1.100 193 I CA -0.922 60.120 61.300 -0.431 0.000 1.043 193 I CB 2.379 40.155 38.000 -0.374 0.000 1.239 193 I HN -0.114 nan 8.210 nan 0.000 0.420 194 R N 5.377 125.099 120.500 -1.298 0.000 2.428 194 R HA 0.335 4.686 4.340 0.017 0.000 0.294 194 R C -1.881 174.089 176.300 -0.551 0.000 1.000 194 R CA -1.510 54.000 56.100 -0.983 0.000 0.960 194 R CB 1.129 30.624 30.300 -1.342 0.000 1.076 194 R HN 0.265 nan 8.270 nan 0.000 0.475 195 P HA -0.210 nan 4.420 nan 0.000 0.219 195 P C 0.693 177.928 177.300 -0.109 0.000 1.146 195 P CA 1.119 64.120 63.100 -0.165 0.000 0.808 195 P CB 0.225 31.843 31.700 -0.136 0.000 0.779 196 E N -1.795 118.339 120.200 -0.110 0.000 2.435 196 E HA -0.107 4.253 4.350 0.017 0.000 0.195 196 E C 0.172 176.824 176.600 0.087 0.000 1.029 196 E CA 0.267 56.650 56.400 -0.028 0.000 0.865 196 E CB -0.486 29.234 29.700 0.032 0.000 0.833 196 E HN 0.197 nan 8.360 nan 0.000 0.510 197 W N 1.303 122.581 121.300 -0.036 0.000 2.126 197 W HA 0.249 4.919 4.660 0.016 0.000 0.346 197 W C 0.169 176.691 176.519 0.004 0.000 1.279 197 W CA -0.928 56.465 57.345 0.080 0.000 1.259 197 W CB -0.215 29.361 29.460 0.192 0.000 1.133 197 W HN -0.082 nan 8.180 nan 0.000 0.592 198 Y N 1.658 122.182 120.300 0.374 0.000 2.334 198 Y HA 0.327 4.886 4.550 0.016 0.000 0.328 198 Y C 0.283 176.263 175.900 0.134 0.000 1.130 198 Y CA -1.041 57.140 58.100 0.135 0.000 1.163 198 Y CB 0.908 39.277 38.460 -0.152 0.000 1.207 198 Y HN 0.047 nan 8.280 nan 0.000 0.471 199 L N 4.086 125.404 121.223 0.158 0.000 2.281 199 L HA 0.252 4.603 4.340 0.017 0.000 0.285 199 L C 0.376 177.134 176.870 -0.186 0.000 1.074 199 L CA 0.386 55.139 54.840 -0.144 0.000 0.817 199 L CB 0.097 42.118 42.059 -0.063 0.000 1.168 199 L HN 0.734 nan 8.230 nan 0.000 0.434 200 H N 4.434 123.438 119.070 -0.110 0.000 2.460 200 H HA 0.499 5.065 4.556 0.017 0.000 0.297 200 H C -0.021 175.305 175.328 -0.004 0.000 1.023 200 H CA 0.628 56.666 56.048 -0.018 0.000 1.321 200 H CB 0.827 30.614 29.762 0.042 0.000 1.455 200 H HN 0.655 nan 8.280 nan 0.000 0.539 201 A N 0.810 123.689 122.820 0.099 0.000 2.574 201 A HA 0.515 4.845 4.320 0.017 0.000 0.297 201 A C -1.340 176.361 177.584 0.196 0.000 1.062 201 A CA -0.475 51.680 52.037 0.198 0.000 0.686 201 A CB 1.788 20.930 19.000 0.237 0.000 1.285 201 A HN -0.032 nan 8.150 nan 0.000 0.403 202 V N 2.286 122.416 119.914 0.360 0.000 2.378 202 V HA 0.508 4.639 4.120 0.017 0.000 0.288 202 V C -0.365 176.007 176.094 0.463 0.000 1.016 202 V CA -0.281 62.237 62.300 0.363 0.000 0.840 202 V CB 1.186 33.245 31.823 0.393 0.000 0.994 202 V HN 0.947 nan 8.190 nan 0.000 0.431 203 E N 2.234 122.630 120.200 0.327 0.000 2.336 203 E HA 0.752 5.112 4.350 0.017 0.000 0.267 203 E C -0.912 175.587 176.600 -0.169 0.000 0.906 203 E CA -0.781 55.715 56.400 0.160 0.000 0.781 203 E CB 2.875 32.733 29.700 0.264 0.000 1.261 203 E HN 0.533 nan 8.360 nan 0.000 0.436 204 T N -0.281 113.880 114.554 -0.655 0.000 2.883 204 T HA 0.751 5.112 4.350 0.017 0.000 0.301 204 T C -0.697 173.368 174.700 -1.058 0.000 1.158 204 T CA 0.169 61.581 62.100 -1.148 0.000 1.007 204 T CB 1.762 69.241 68.868 -2.314 0.000 1.186 204 T HN 0.772 nan 8.240 nan 0.000 0.499 205 G N 1.533 109.745 108.800 -0.981 0.000 2.399 205 G HA2 0.436 4.407 3.960 0.017 0.000 0.256 205 G HA3 0.436 4.407 3.960 0.017 0.000 0.256 205 G C -2.172 172.342 174.900 -0.643 0.000 1.236 205 G CA -0.692 43.898 45.100 -0.849 0.000 0.914 205 G HN 0.631 nan 8.290 nan 0.000 0.482 206 F N 1.488 121.530 119.950 0.154 0.000 2.499 206 F HA 0.495 5.029 4.527 0.012 0.000 0.333 206 F C 0.202 176.264 175.800 0.436 0.000 1.138 206 F CA -0.665 57.542 58.000 0.344 0.000 0.945 206 F CB 2.284 41.422 39.000 0.229 0.000 1.181 206 F HN 0.226 nan 8.300 nan 0.000 0.435 207 E N 4.511 125.054 120.200 0.572 0.000 2.259 207 E HA 0.400 4.760 4.350 0.017 0.000 0.281 207 E C -0.853 175.907 176.600 0.267 0.000 1.037 207 E CA -0.317 56.249 56.400 0.277 0.000 0.854 207 E CB 1.277 30.929 29.700 -0.080 0.000 1.051 207 E HN 0.517 nan 8.360 nan 0.000 0.409 208 L N 3.097 124.369 121.223 0.082 0.000 2.322 208 L HA 0.319 4.669 4.340 0.017 0.000 0.281 208 L C 0.745 177.627 176.870 0.020 0.000 1.014 208 L CA -0.726 54.251 54.840 0.228 0.000 0.815 208 L CB 1.358 43.555 42.059 0.229 0.000 1.247 208 L HN 0.666 nan 8.230 nan 0.000 0.421 209 W N 0.903 122.276 121.300 0.121 0.000 2.798 209 W HA 0.209 4.878 4.660 0.015 0.000 0.260 209 W C 0.649 177.222 176.519 0.090 0.000 1.165 209 W CA 0.151 57.528 57.345 0.054 0.000 1.501 209 W CB 1.078 30.577 29.460 0.065 0.000 1.023 209 W HN 0.528 nan 8.180 nan 0.000 0.615 210 E N -0.301 120.149 120.200 0.417 0.000 2.278 210 E HA 0.417 4.777 4.350 0.017 0.000 0.272 210 E C 0.207 176.975 176.600 0.280 0.000 0.890 210 E CA 0.354 56.927 56.400 0.289 0.000 0.770 210 E CB 1.613 31.442 29.700 0.215 0.000 1.212 210 E HN 0.142 nan 8.360 nan 0.000 0.415 211 G N 2.582 111.500 108.800 0.196 0.000 2.552 211 G HA2 -0.100 3.870 3.960 0.017 0.000 0.265 211 G HA3 -0.100 3.870 3.960 0.017 0.000 0.265 211 G C 0.711 175.683 174.900 0.120 0.000 1.234 211 G CA 0.274 45.445 45.100 0.118 0.000 0.944 211 G HN 1.680 nan 8.290 nan 0.000 0.568 212 G N -2.206 106.611 108.800 0.027 0.000 2.367 212 G HA2 0.380 4.351 3.960 0.017 0.000 0.181 212 G HA3 0.380 4.351 3.960 0.017 0.000 0.181 212 G C 0.883 175.641 174.900 -0.237 0.000 1.000 212 G CA 1.102 46.117 45.100 -0.141 0.000 0.693 212 G HN 2.536 nan 8.290 nan 0.000 0.480 213 A N 0.296 123.025 122.820 -0.152 0.000 2.520 213 A HA 0.626 4.956 4.320 0.017 0.000 0.245 213 A C 1.846 179.314 177.584 -0.193 0.000 1.072 213 A CA 2.140 54.084 52.037 -0.154 0.000 0.761 213 A CB 0.014 18.950 19.000 -0.107 0.000 1.004 213 A HN 2.350 nan 8.150 nan 0.000 0.499 214 G N 1.301 109.975 108.800 -0.210 0.000 2.278 214 G HA2 -0.169 3.801 3.960 0.017 0.000 0.210 214 G HA3 -0.169 3.801 3.960 0.017 0.000 0.210 214 G C 0.199 174.898 174.900 -0.334 0.000 1.000 214 G CA -0.039 44.928 45.100 -0.222 0.000 0.635 214 G HN 0.780 nan 8.290 nan 0.000 0.495 215 L N 1.111 122.021 121.223 -0.521 0.000 2.456 215 L HA 0.528 4.878 4.340 0.017 0.000 0.272 215 L C 0.928 177.446 176.870 -0.585 0.000 1.189 215 L CA -0.002 54.346 54.840 -0.820 0.000 0.846 215 L CB 0.820 41.971 42.059 -1.512 0.000 1.111 215 L HN 0.374 nan 8.230 nan 0.000 0.475 216 R N 1.661 121.884 120.500 -0.462 0.000 2.628 216 R HA 0.450 4.800 4.340 0.017 0.000 0.288 216 R C -1.171 175.034 176.300 -0.158 0.000 0.980 216 R CA -0.419 55.520 56.100 -0.268 0.000 0.891 216 R CB 2.025 32.204 30.300 -0.203 0.000 1.188 216 R HN 0.603 nan 8.270 nan 0.000 0.450 217 S N 2.354 117.867 115.700 -0.312 0.000 2.454 217 S HA 0.843 5.323 4.470 0.017 0.000 0.306 217 S C -1.272 173.209 174.600 -0.197 0.000 1.100 217 S CA -0.162 57.879 58.200 -0.265 0.000 1.087 217 S CB 1.429 64.197 63.200 -0.719 0.000 1.019 217 S HN 0.735 nan 8.310 nan 0.000 0.480 218 A N 3.405 126.169 122.820 -0.094 0.000 2.593 218 A HA 0.726 5.056 4.320 0.017 0.000 0.290 218 A C -0.665 176.999 177.584 0.133 0.000 1.126 218 A CA -0.588 51.452 52.037 0.006 0.000 0.695 218 A CB 0.688 19.655 19.000 -0.056 0.000 1.290 218 A HN 0.795 nan 8.150 nan 0.000 0.414 219 D N -1.249 119.234 120.400 0.138 0.000 2.837 219 D HA -0.173 4.478 4.640 0.017 0.000 0.230 219 D C -0.355 176.087 176.300 0.236 0.000 1.152 219 D CA 1.470 55.561 54.000 0.153 0.000 0.736 219 D CB -1.479 39.380 40.800 0.098 0.000 1.084 219 D HN 0.526 nan 8.370 nan 0.000 0.429 220 F N 1.255 121.248 119.950 0.072 0.000 2.484 220 F HA 0.368 4.902 4.527 0.010 0.000 0.360 220 F C 0.519 176.191 175.800 -0.213 0.000 1.101 220 F CA -0.011 57.953 58.000 -0.059 0.000 1.251 220 F CB 1.101 39.953 39.000 -0.247 0.000 1.132 220 F HN -0.128 nan 8.300 nan 0.000 0.570 221 S N 4.288 119.503 115.700 -0.809 0.000 2.541 221 S HA 0.825 5.306 4.470 0.017 0.000 0.271 221 S C -1.852 172.230 174.600 -0.863 0.000 1.133 221 S CA -0.595 57.199 58.200 -0.678 0.000 0.876 221 S CB 1.341 64.413 63.200 -0.213 0.000 1.105 221 S HN 0.535 nan 8.310 nan 0.000 0.470 222 V N 3.061 122.592 119.914 -0.637 0.000 2.808 222 V HA 0.738 4.868 4.120 0.017 0.000 0.308 222 V C -0.480 175.266 176.094 -0.580 0.000 1.099 222 V CA -0.628 61.301 62.300 -0.618 0.000 0.920 222 V CB 2.010 33.381 31.823 -0.752 0.000 1.014 222 V HN 1.047 nan 8.190 nan 0.000 0.425 223 T N 0.939 115.277 114.554 -0.361 0.000 2.893 223 T HA 0.865 5.225 4.350 0.017 0.000 0.293 223 T C -1.109 173.524 174.700 -0.111 0.000 1.027 223 T CA -0.808 61.153 62.100 -0.232 0.000 0.988 223 T CB 1.960 70.759 68.868 -0.115 0.000 1.043 223 T HN 0.393 nan 8.240 nan 0.000 0.461 224 V N 2.305 122.219 119.914 -0.000 0.000 2.638 224 V HA 0.579 4.710 4.120 0.017 0.000 0.306 224 V C -0.565 175.571 176.094 0.071 0.000 1.052 224 V CA -0.786 61.560 62.300 0.077 0.000 0.885 224 V CB 1.798 33.739 31.823 0.197 0.000 0.999 224 V HN 1.051 nan 8.190 nan 0.000 0.424 225 Q N 4.261 124.092 119.800 0.051 0.000 2.333 225 Q HA 0.570 4.921 4.340 0.017 0.000 0.267 225 Q C -0.672 175.355 176.000 0.044 0.000 1.012 225 Q CA -0.817 55.012 55.803 0.042 0.000 0.824 225 Q CB 1.896 30.649 28.738 0.025 0.000 1.290 225 Q HN 0.835 nan 8.270 nan 0.000 0.449 226 K N 3.131 123.557 120.400 0.043 0.000 2.095 226 K HA 0.454 4.784 4.320 0.017 0.000 0.252 226 K C -0.477 176.138 176.600 0.026 0.000 0.977 226 K CA -0.821 55.489 56.287 0.038 0.000 0.900 226 K CB 1.193 33.718 32.500 0.042 0.000 1.060 226 K HN 0.473 nan 8.250 nan 0.000 0.449 227 L N 0.000 121.235 121.223 0.020 0.000 2.949 227 L HA 0.000 4.350 4.340 0.017 0.000 0.249 227 L CA 0.000 54.848 54.840 0.013 0.000 0.813 227 L CB 0.000 42.063 42.059 0.007 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502