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 3nzj_1_Y 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 0.000 174.759 174.700 0.099 0.000 1.109 1 T CA 0.000 62.155 62.100 0.092 0.000 1.349 1 T CB 0.000 68.910 68.868 0.070 0.000 0.612 2 T N 2.573 117.176 114.554 0.083 0.000 3.011 2 T HA 0.772 5.122 4.350 0.000 0.000 0.303 2 T C -0.500 174.237 174.700 0.063 0.000 0.997 2 T CA -0.841 61.306 62.100 0.079 0.000 1.007 2 T CB 1.647 70.568 68.868 0.089 0.000 1.017 2 T HN 0.905 nan 8.240 nan 0.000 0.443 3 T N 1.789 116.375 114.554 0.053 0.000 2.909 3 T HA 0.863 5.213 4.350 0.000 0.000 0.299 3 T C -1.046 173.682 174.700 0.047 0.000 1.073 3 T CA -0.986 61.148 62.100 0.057 0.000 0.999 3 T CB 1.752 70.657 68.868 0.061 0.000 1.098 3 T HN 0.612 nan 8.240 nan 0.000 0.477 4 L N -1.009 120.254 121.223 0.066 0.000 2.540 4 L HA 1.029 5.369 4.340 0.000 0.000 0.256 4 L C -1.693 175.249 176.870 0.120 0.000 1.001 4 L CA -1.327 53.565 54.840 0.085 0.000 0.843 4 L CB 1.051 43.149 42.059 0.064 0.000 1.436 4 L HN 1.347 nan 8.230 nan 0.000 0.410 5 A N 1.962 124.886 122.820 0.173 0.000 2.540 5 A HA 0.849 5.169 4.320 0.000 0.000 0.297 5 A C -1.538 176.181 177.584 0.225 0.000 1.056 5 A CA -0.342 51.773 52.037 0.130 0.000 0.700 5 A CB 1.355 20.447 19.000 0.154 0.000 1.280 5 A HN 1.282 nan 8.150 nan 0.000 0.398 6 F N -0.417 119.591 119.950 0.096 0.000 2.619 6 F HA 0.852 5.379 4.527 0.000 0.000 0.308 6 F C -0.534 175.385 175.800 0.199 0.000 1.097 6 F CA -0.974 57.073 58.000 0.079 0.000 0.953 6 F CB 1.415 40.414 39.000 -0.001 0.000 1.287 6 F HN 0.589 nan 8.300 nan 0.000 0.446 7 R N 2.290 123.069 120.500 0.465 0.000 2.457 7 R HA 0.783 5.123 4.340 0.000 0.000 0.284 7 R C -1.232 175.412 176.300 0.572 0.000 1.024 7 R CA -0.523 55.844 56.100 0.445 0.000 1.025 7 R CB 1.379 31.923 30.300 0.407 0.000 1.063 7 R HN 0.848 nan 8.270 nan 0.000 0.493 8 F N -1.383 118.399 119.950 -0.279 0.000 2.877 8 F HA 0.186 4.713 4.527 0.000 0.000 0.319 8 F C -0.971 174.000 175.800 -1.382 0.000 1.174 8 F CA -1.450 56.008 58.000 -0.904 0.000 0.903 8 F CB 1.023 39.885 39.000 -0.230 0.000 1.357 8 F HN 0.231 nan 8.300 nan 0.000 0.472 9 Q N 2.645 121.371 119.800 -1.790 0.000 2.608 9 Q HA -0.053 4.287 4.340 0.000 0.000 0.301 9 Q C 0.282 175.719 176.000 -0.939 0.000 1.257 9 Q CA 0.325 55.470 55.803 -1.096 0.000 1.044 9 Q CB 0.370 28.785 28.738 -0.538 0.000 1.232 9 Q HN 0.726 nan 8.270 nan 0.000 0.448 10 K N 2.236 122.684 120.400 0.080 0.000 2.677 10 K HA -0.188 4.132 4.320 0.000 0.000 0.195 10 K C 0.855 177.495 176.600 0.067 0.000 1.043 10 K CA 1.215 57.540 56.287 0.063 0.000 0.915 10 K CB -0.724 31.805 32.500 0.049 0.000 0.770 10 K HN 0.669 nan 8.250 nan 0.000 0.510 11 G N -0.687 107.604 108.800 -0.848 0.000 3.364 11 G HA2 0.668 4.628 3.960 0.000 0.000 0.191 11 G HA3 0.668 4.628 3.960 0.000 0.000 0.191 11 G C -0.883 174.143 174.900 0.209 0.000 1.352 11 G CA -0.730 44.313 45.100 -0.094 0.000 0.758 11 G HN 0.126 nan 8.290 nan 0.000 0.730 12 I N 1.073 121.921 120.570 0.462 0.000 2.619 12 I HA 0.391 4.561 4.170 0.000 0.000 0.292 12 I C -1.232 175.018 176.117 0.222 0.000 1.100 12 I CA -0.703 60.794 61.300 0.328 0.000 1.043 12 I CB 2.473 40.598 38.000 0.209 0.000 1.239 12 I HN 0.079 nan 8.210 nan 0.000 0.420 13 I N 6.071 126.453 120.570 -0.314 0.000 2.412 13 I HA 0.496 4.666 4.170 0.000 0.000 0.296 13 I C -0.188 175.751 176.117 -0.296 0.000 0.987 13 I CA -0.848 60.168 61.300 -0.472 0.000 1.180 13 I CB 1.822 39.104 38.000 -1.196 0.000 1.340 13 I HN 0.149 nan 8.210 nan 0.000 0.455 14 V N 4.916 124.809 119.914 -0.036 0.000 2.525 14 V HA 0.815 4.935 4.120 0.000 0.000 0.299 14 V C -0.188 175.980 176.094 0.124 0.000 1.034 14 V CA -0.565 61.764 62.300 0.048 0.000 0.863 14 V CB 1.762 33.629 31.823 0.072 0.000 0.999 14 V HN 0.908 nan 8.190 nan 0.000 0.423 15 A N 4.564 127.442 122.820 0.098 0.000 2.449 15 A HA 1.004 5.324 4.320 0.000 0.000 0.302 15 A C -0.897 176.750 177.584 0.106 0.000 1.048 15 A CA -0.515 51.594 52.037 0.120 0.000 0.708 15 A CB 2.199 21.246 19.000 0.078 0.000 1.274 15 A HN 1.682 nan 8.150 nan 0.000 0.410 16 V N -0.237 119.749 119.914 0.121 0.000 3.159 16 V HA 0.816 4.936 4.120 0.000 0.000 0.308 16 V C -0.729 175.420 176.094 0.092 0.000 1.190 16 V CA -0.634 61.723 62.300 0.095 0.000 1.037 16 V CB 1.941 33.817 31.823 0.089 0.000 1.060 16 V HN 1.041 nan 8.190 nan 0.000 0.437 17 D N 1.420 121.864 120.400 0.072 0.000 2.511 17 D HA 0.464 5.104 4.640 0.000 0.000 0.276 17 D C 0.448 176.783 176.300 0.058 0.000 1.220 17 D CA 0.149 54.186 54.000 0.062 0.000 1.077 17 D CB 1.773 42.602 40.800 0.049 0.000 1.126 17 D HN 1.247 nan 8.370 nan 0.000 0.583 18 S N -1.992 113.733 115.700 0.042 0.000 3.021 18 S HA 0.170 4.640 4.470 0.000 0.000 0.252 18 S C 0.226 174.835 174.600 0.015 0.000 0.996 18 S CA -0.820 57.401 58.200 0.034 0.000 1.084 18 S CB 0.053 63.275 63.200 0.037 0.000 1.021 18 S HN 0.533 nan 8.310 nan 0.000 0.566 19 R N 1.319 121.828 120.500 0.015 0.000 2.368 19 R HA 0.771 5.111 4.340 0.000 0.000 0.302 19 R C -0.722 175.585 176.300 0.012 0.000 1.002 19 R CA -0.101 55.999 56.100 0.000 0.000 0.929 19 R CB 1.144 31.443 30.300 -0.002 0.000 1.073 19 R HN 0.394 nan 8.270 nan 0.000 0.464 20 A N 2.591 125.407 122.820 -0.007 0.000 2.365 20 A HA 0.612 4.932 4.320 0.000 0.000 0.318 20 A C -0.678 176.901 177.584 -0.007 0.000 1.091 20 A CA -0.613 51.427 52.037 0.005 0.000 0.763 20 A CB 1.694 20.699 19.000 0.008 0.000 1.248 20 A HN 0.856 nan 8.150 nan 0.000 0.442 21 T N -1.954 112.613 114.554 0.021 0.000 2.831 21 T HA 0.846 5.196 4.350 0.000 0.000 0.287 21 T C -0.473 174.276 174.700 0.082 0.000 1.070 21 T CA -0.250 61.874 62.100 0.041 0.000 1.010 21 T CB 1.886 70.806 68.868 0.087 0.000 1.264 21 T HN 2.044 nan 8.240 nan 0.000 0.532 22 A N 0.217 123.132 122.820 0.158 0.000 2.872 22 A HA 0.778 5.098 4.320 0.000 0.000 0.305 22 A C 0.754 178.438 177.584 0.167 0.000 1.171 22 A CA 0.234 52.368 52.037 0.161 0.000 0.782 22 A CB -0.110 19.044 19.000 0.257 0.000 1.329 22 A HN 2.364 nan 8.150 nan 0.000 0.432 23 G N 2.148 110.987 108.800 0.066 0.000 2.514 23 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 23 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 23 G C 0.542 175.556 174.900 0.190 0.000 1.150 23 G CA 0.380 45.529 45.100 0.082 0.000 0.959 23 G HN 0.794 nan 8.290 nan 0.000 0.556 24 N N 0.499 119.346 118.700 0.245 0.000 2.336 24 N HA 0.059 4.799 4.740 0.000 0.000 0.189 24 N C 0.588 176.257 175.510 0.266 0.000 1.113 24 N CA 0.471 53.691 53.050 0.284 0.000 0.858 24 N CB 0.161 38.768 38.487 0.200 0.000 0.970 24 N HN 0.584 nan 8.380 nan 0.000 0.471 25 W N 2.457 123.805 121.300 0.080 0.000 2.311 25 W HA 0.222 4.882 4.660 0.000 0.000 0.310 25 W C -0.920 175.635 176.519 0.059 0.000 1.274 25 W CA -0.366 57.010 57.345 0.052 0.000 1.215 25 W CB 0.693 30.172 29.460 0.032 0.000 1.227 25 W HN -0.378 nan 8.180 nan 0.000 0.523 26 V N 8.910 128.413 119.914 -0.684 0.000 2.387 26 V HA 0.041 4.161 4.120 0.000 0.000 0.260 26 V C 1.193 176.656 176.094 -1.053 0.000 1.054 26 V CA 0.608 62.528 62.300 -0.633 0.000 0.967 26 V CB 0.167 31.713 31.823 -0.461 0.000 1.036 26 V HN 0.786 nan 8.190 nan 0.000 0.481 27 A N 4.137 126.628 122.820 -0.549 0.000 1.930 27 A HA 0.205 4.525 4.320 0.000 0.000 0.215 27 A C 1.170 178.666 177.584 -0.147 0.000 1.176 27 A CA 1.157 53.048 52.037 -0.242 0.000 0.632 27 A CB 0.153 19.201 19.000 0.081 0.000 0.819 27 A HN 0.759 nan 8.150 nan 0.000 0.445 28 S N -2.382 113.236 115.700 -0.137 0.000 2.537 28 S HA 0.440 4.910 4.470 0.000 0.000 0.271 28 S C -0.802 173.751 174.600 -0.078 0.000 1.148 28 S CA -0.567 57.583 58.200 -0.082 0.000 0.868 28 S CB 1.254 64.439 63.200 -0.024 0.000 1.115 28 S HN 0.214 nan 8.310 nan 0.000 0.461 29 Q N 1.494 121.257 119.800 -0.062 0.000 2.189 29 Q HA 0.170 4.510 4.340 0.000 0.000 0.223 29 Q C 0.346 176.336 176.000 -0.018 0.000 0.828 29 Q CA 0.401 56.176 55.803 -0.046 0.000 0.967 29 Q CB 1.183 29.887 28.738 -0.056 0.000 1.139 29 Q HN 0.835 nan 8.270 nan 0.000 0.497 30 T N -2.482 112.065 114.554 -0.011 0.000 3.483 30 T HA 0.431 4.781 4.350 0.000 0.000 0.258 30 T C 0.021 174.727 174.700 0.009 0.000 1.013 30 T CA -0.303 61.799 62.100 0.003 0.000 1.078 30 T CB -0.044 68.825 68.868 0.002 0.000 1.111 30 T HN -0.236 nan 8.240 nan 0.000 0.538 31 V N 1.979 121.899 119.914 0.012 0.000 2.539 31 V HA 0.490 4.610 4.120 0.000 0.000 0.292 31 V C -0.008 176.099 176.094 0.021 0.000 1.045 31 V CA -1.030 61.279 62.300 0.014 0.000 0.945 31 V CB 1.418 33.249 31.823 0.014 0.000 0.993 31 V HN 0.374 nan 8.190 nan 0.000 0.464 32 K N 3.756 124.163 120.400 0.013 0.000 2.285 32 K HA 0.346 4.666 4.320 0.000 0.000 0.286 32 K C 0.251 176.856 176.600 0.007 0.000 1.072 32 K CA -0.040 56.254 56.287 0.012 0.000 0.913 32 K CB 0.816 33.307 32.500 -0.015 0.000 1.067 32 K HN 0.531 nan 8.250 nan 0.000 0.479 33 K N 0.749 121.162 120.400 0.021 0.000 2.373 33 K HA 0.164 4.484 4.320 0.000 0.000 0.202 33 K C -0.137 176.448 176.600 -0.024 0.000 1.025 33 K CA -0.029 56.264 56.287 0.010 0.000 1.115 33 K CB 0.816 33.334 32.500 0.031 0.000 0.858 33 K HN 0.135 nan 8.250 nan 0.000 0.525 34 V N 2.668 122.546 119.914 -0.060 0.000 2.531 34 V HA 0.387 4.507 4.120 0.000 0.000 0.301 34 V C -0.506 175.453 176.094 -0.226 0.000 1.034 34 V CA -1.094 61.093 62.300 -0.188 0.000 0.865 34 V CB 1.663 33.281 31.823 -0.341 0.000 0.995 34 V HN 0.165 nan 8.190 nan 0.000 0.424 35 I N 1.326 121.762 120.570 -0.224 0.000 2.404 35 I HA 0.639 4.809 4.170 0.000 0.000 0.293 35 I C -0.008 175.943 176.117 -0.276 0.000 0.992 35 I CA -0.365 60.817 61.300 -0.197 0.000 1.149 35 I CB 1.856 39.795 38.000 -0.102 0.000 1.315 35 I HN 0.596 nan 8.210 nan 0.000 0.446 36 E N 6.816 126.840 120.200 -0.294 0.000 1.852 36 E HA 0.145 4.495 4.350 0.000 0.000 0.276 36 E C 1.038 177.603 176.600 -0.058 0.000 1.163 36 E CA -0.239 55.982 56.400 -0.299 0.000 1.117 36 E CB 0.160 29.686 29.700 -0.290 0.000 1.124 36 E HN 0.589 nan 8.360 nan 0.000 0.458 37 I N 1.756 122.299 120.570 -0.046 0.000 2.141 37 I HA -0.338 3.832 4.170 0.000 0.000 0.243 37 I C 0.830 176.994 176.117 0.078 0.000 1.035 37 I CA 1.760 63.070 61.300 0.016 0.000 1.302 37 I CB -1.335 36.684 38.000 0.033 0.000 1.006 37 I HN 0.561 nan 8.210 nan 0.000 0.413 38 N N -3.121 115.680 118.700 0.168 0.000 3.265 38 N HA 0.176 4.916 4.740 0.000 0.000 0.235 38 N C -2.619 173.097 175.510 0.343 0.000 1.343 38 N CA -1.213 51.971 53.050 0.223 0.000 0.904 38 N CB 0.633 39.241 38.487 0.201 0.000 1.492 38 N HN -0.348 nan 8.380 nan 0.000 0.504 39 P HA -0.144 nan 4.420 nan 0.000 0.221 39 P C -0.345 176.524 177.300 -0.718 0.000 1.145 39 P CA 1.740 64.592 63.100 -0.413 0.000 0.812 39 P CB -0.171 31.087 31.700 -0.737 0.000 0.755 40 F N -4.296 115.773 119.950 0.197 0.000 2.856 40 F HA 0.280 4.807 4.527 0.000 0.000 0.338 40 F C 0.797 176.761 175.800 0.272 0.000 1.100 40 F CA -0.296 57.822 58.000 0.197 0.000 1.150 40 F CB 0.504 39.561 39.000 0.095 0.000 1.101 40 F HN -0.274 nan 8.300 nan 0.000 0.548 41 L N 2.063 123.543 121.223 0.428 0.000 2.365 41 L HA 0.621 4.961 4.340 0.000 0.000 0.273 41 L C -0.966 175.974 176.870 0.116 0.000 1.000 41 L CA -0.685 54.306 54.840 0.251 0.000 0.819 41 L CB 2.627 44.792 42.059 0.176 0.000 1.284 41 L HN -0.055 nan 8.230 nan 0.000 0.418 42 L N 2.040 123.278 121.223 0.026 0.000 2.354 42 L HA 0.767 5.107 4.340 0.000 0.000 0.269 42 L C -0.007 176.805 176.870 -0.096 0.000 1.005 42 L CA -0.645 54.100 54.840 -0.158 0.000 0.819 42 L CB 2.225 44.119 42.059 -0.274 0.000 1.311 42 L HN 0.637 nan 8.230 nan 0.000 0.423 43 G N 0.075 108.792 108.800 -0.138 0.000 2.566 43 G HA2 0.612 4.572 3.960 0.000 0.000 0.311 43 G HA3 0.612 4.572 3.960 0.000 0.000 0.311 43 G C -0.622 174.223 174.900 -0.091 0.000 1.322 43 G CA -0.323 44.734 45.100 -0.072 0.000 0.969 43 G HN 0.511 nan 8.290 nan 0.000 0.490 44 T N -0.355 114.171 114.554 -0.046 0.000 2.945 44 T HA 0.774 5.124 4.350 0.000 0.000 0.286 44 T C 0.107 174.802 174.700 -0.008 0.000 1.025 44 T CA -0.809 61.273 62.100 -0.030 0.000 1.039 44 T CB 1.651 70.521 68.868 0.003 0.000 1.068 44 T HN 0.421 nan 8.240 nan 0.000 0.497 45 M N 1.521 121.124 119.600 0.004 0.000 2.395 45 M HA 0.747 5.227 4.480 0.000 0.000 0.307 45 M C -0.883 175.434 176.300 0.029 0.000 1.091 45 M CA -1.031 54.278 55.300 0.016 0.000 0.919 45 M CB 2.354 34.964 32.600 0.016 0.000 1.662 45 M HN 0.975 nan 8.290 nan 0.000 0.440 46 A N 1.707 124.545 122.820 0.031 0.000 2.547 46 A HA 0.963 5.283 4.320 0.000 0.000 0.297 46 A C -0.096 177.508 177.584 0.033 0.000 1.056 46 A CA 0.146 52.207 52.037 0.040 0.000 0.688 46 A CB 1.535 20.569 19.000 0.058 0.000 1.282 46 A HN 1.383 nan 8.150 nan 0.000 0.400 47 G N 0.401 109.219 108.800 0.029 0.000 2.516 47 G HA2 0.396 4.356 3.960 0.000 0.000 0.220 47 G HA3 0.396 4.356 3.960 0.000 0.000 0.220 47 G C 0.667 175.576 174.900 0.015 0.000 1.165 47 G CA 0.067 45.178 45.100 0.020 0.000 1.013 47 G HN 2.258 nan 8.290 nan 0.000 0.590 48 G N 0.581 109.390 108.800 0.015 0.000 2.335 48 G HA2 0.602 4.562 3.960 0.000 0.000 0.268 48 G HA3 0.602 4.562 3.960 0.000 0.000 0.268 48 G C 1.259 176.173 174.900 0.024 0.000 1.228 48 G CA 1.399 46.508 45.100 0.014 0.000 0.968 48 G HN 1.921 nan 8.290 nan 0.000 0.459 49 A N 3.610 126.442 122.820 0.020 0.000 1.873 49 A HA -0.005 4.315 4.320 0.000 0.000 0.218 49 A C 2.807 180.408 177.584 0.029 0.000 1.193 49 A CA 2.664 54.715 52.037 0.024 0.000 0.629 49 A CB -0.809 18.204 19.000 0.021 0.000 0.826 49 A HN 1.287 nan 8.150 nan 0.000 0.447 50 A N -0.395 122.435 122.820 0.017 0.000 1.877 50 A HA -0.185 4.135 4.320 0.000 0.000 0.216 50 A C 1.810 179.414 177.584 0.032 0.000 1.186 50 A CA 1.963 54.005 52.037 0.010 0.000 0.620 50 A CB -0.722 18.258 19.000 -0.033 0.000 0.822 50 A HN 0.480 nan 8.150 nan 0.000 0.443 51 D N -0.320 120.107 120.400 0.044 0.000 2.116 51 D HA -0.154 4.486 4.640 0.000 0.000 0.193 51 D C 2.075 178.505 176.300 0.218 0.000 0.998 51 D CA 1.589 55.672 54.000 0.137 0.000 0.836 51 D CB -0.680 40.187 40.800 0.111 0.000 0.951 51 D HN 0.454 nan 8.370 nan 0.000 0.449 52 C N 0.296 119.676 119.300 0.132 0.000 2.453 52 C HA -0.085 4.375 4.460 0.000 0.000 0.277 52 C C 2.733 177.793 174.990 0.118 0.000 1.262 52 C CA 0.376 59.468 59.018 0.124 0.000 1.718 52 C CB -0.870 26.910 27.740 0.067 0.000 2.031 52 C HN 0.410 nan 8.230 nan 0.000 0.480 53 Q N -0.509 119.339 119.800 0.080 0.000 2.030 53 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 53 Q C 2.049 178.074 176.000 0.042 0.000 0.986 53 Q CA 1.969 57.802 55.803 0.050 0.000 0.843 53 Q CB -0.339 28.422 28.738 0.038 0.000 0.904 53 Q HN 0.716 nan 8.270 nan 0.000 0.420 54 F N -0.817 119.054 119.950 -0.131 0.000 2.095 54 F HA -0.240 4.287 4.527 0.000 0.000 0.298 54 F C 1.450 177.079 175.800 -0.286 0.000 1.104 54 F CA 1.780 59.606 58.000 -0.290 0.000 1.232 54 F CB -0.284 38.400 39.000 -0.527 0.000 0.987 54 F HN 0.175 nan 8.300 nan 0.000 0.475 55 W N 0.512 121.935 121.300 0.205 0.000 2.518 55 W HA -0.011 4.649 4.660 0.000 0.000 0.273 55 W C 2.337 178.971 176.519 0.192 0.000 1.247 55 W CA 0.790 58.231 57.345 0.161 0.000 1.288 55 W CB -0.287 29.222 29.460 0.081 0.000 1.107 55 W HN 0.005 nan 8.180 nan 0.000 0.586 56 E N -0.540 119.827 120.200 0.277 0.000 2.216 56 E HA -0.110 4.240 4.350 0.000 0.000 0.192 56 E C 1.913 178.569 176.600 0.094 0.000 0.988 56 E CA 1.329 57.834 56.400 0.176 0.000 0.834 56 E CB -0.107 29.649 29.700 0.094 0.000 0.772 56 E HN 0.137 nan 8.360 nan 0.000 0.479 57 T N 0.239 114.808 114.554 0.025 0.000 2.857 57 T HA -0.157 4.193 4.350 0.000 0.000 0.266 57 T C 1.192 175.871 174.700 -0.035 0.000 1.048 57 T CA 0.920 62.990 62.100 -0.049 0.000 1.139 57 T CB -0.287 68.504 68.868 -0.127 0.000 0.874 57 T HN 0.404 nan 8.240 nan 0.000 0.455 58 W N 1.807 122.966 121.300 -0.235 0.000 2.363 58 W HA -0.040 4.620 4.660 0.000 0.000 0.296 58 W C 1.792 178.305 176.519 -0.010 0.000 1.212 58 W CA 0.373 57.613 57.345 -0.175 0.000 1.260 58 W CB -0.543 28.811 29.460 -0.177 0.000 1.131 58 W HN 0.149 nan 8.180 nan 0.000 0.530 59 L N 1.533 122.831 121.223 0.125 0.000 2.042 59 L HA 0.029 4.370 4.340 0.000 0.000 0.210 59 L C 2.394 179.153 176.870 -0.186 0.000 1.076 59 L CA 2.725 57.512 54.840 -0.090 0.000 0.749 59 L CB -1.491 40.631 42.059 0.105 0.000 0.893 59 L HN 0.110 nan 8.230 nan 0.000 0.432 60 G N -1.639 107.101 108.800 -0.100 0.000 2.442 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 60 G C 1.572 176.394 174.900 -0.129 0.000 1.141 60 G CA 0.911 45.960 45.100 -0.084 0.000 0.763 60 G HN 0.496 nan 8.290 nan 0.000 0.554 61 S N 0.290 115.872 115.700 -0.197 0.000 2.383 61 S HA -0.083 4.387 4.470 0.000 0.000 0.227 61 S C 2.423 176.870 174.600 -0.255 0.000 1.026 61 S CA 1.031 59.108 58.200 -0.204 0.000 0.981 61 S CB -0.123 62.944 63.200 -0.221 0.000 0.818 61 S HN 0.325 nan 8.310 nan 0.000 0.472 62 Q N 0.214 119.761 119.800 -0.422 0.000 2.172 62 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 62 Q C 2.398 178.285 176.000 -0.188 0.000 0.964 62 Q CA 0.697 56.266 55.803 -0.391 0.000 0.855 62 Q CB -0.825 27.505 28.738 -0.679 0.000 0.918 62 Q HN 0.539 nan 8.270 nan 0.000 0.444 63 C N 0.515 119.721 119.300 -0.156 0.000 2.457 63 C HA -0.051 4.409 4.460 0.000 0.000 0.278 63 C C 2.789 177.784 174.990 0.008 0.000 1.309 63 C CA 0.652 59.631 59.018 -0.064 0.000 1.735 63 C CB -0.621 27.088 27.740 -0.051 0.000 1.992 63 C HN 0.437 nan 8.230 nan 0.000 0.493 64 R N 0.853 121.342 120.500 -0.019 0.000 2.092 64 R HA -0.035 4.305 4.340 0.000 0.000 0.231 64 R C 1.794 178.096 176.300 0.005 0.000 1.119 64 R CA 1.545 57.647 56.100 0.004 0.000 0.970 64 R CB -1.020 29.271 30.300 -0.014 0.000 0.864 64 R HN 0.292 nan 8.270 nan 0.000 0.440 65 L N 0.203 121.415 121.223 -0.018 0.000 2.083 65 L HA -0.098 4.242 4.340 0.000 0.000 0.209 65 L C 2.134 179.009 176.870 0.008 0.000 1.083 65 L CA 2.182 57.012 54.840 -0.017 0.000 0.752 65 L CB -1.138 40.897 42.059 -0.041 0.000 0.899 65 L HN 0.423 nan 8.230 nan 0.000 0.433 66 H N -0.328 118.708 119.070 -0.057 0.000 2.321 66 H HA -0.138 4.418 4.556 0.000 0.000 0.300 66 H C 2.074 177.383 175.328 -0.033 0.000 1.087 66 H CA 2.055 58.077 56.048 -0.044 0.000 1.319 66 H CB 0.232 29.965 29.762 -0.049 0.000 1.379 66 H HN 0.420 nan 8.280 nan 0.000 0.501 67 E N -0.038 120.198 120.200 0.061 0.000 2.153 67 E HA -0.128 4.222 4.350 0.000 0.000 0.194 67 E C 2.204 178.773 176.600 -0.052 0.000 0.988 67 E CA 1.021 57.425 56.400 0.007 0.000 0.811 67 E CB 0.048 29.782 29.700 0.057 0.000 0.746 67 E HN 0.497 nan 8.360 nan 0.000 0.466 68 L N -0.012 121.184 121.223 -0.044 0.000 2.109 68 L HA -0.099 4.241 4.340 0.000 0.000 0.207 68 L C 2.538 179.366 176.870 -0.071 0.000 1.086 68 L CA 0.856 55.670 54.840 -0.044 0.000 0.760 68 L CB -0.048 41.994 42.059 -0.028 0.000 0.910 68 L HN -0.030 nan 8.230 nan 0.000 0.437 69 R N -0.425 120.012 120.500 -0.105 0.000 2.075 69 R HA -0.059 4.281 4.340 0.000 0.000 0.226 69 R C 1.678 177.882 176.300 -0.159 0.000 1.114 69 R CA 0.908 56.936 56.100 -0.119 0.000 0.972 69 R CB 0.229 30.457 30.300 -0.120 0.000 0.869 69 R HN 0.149 nan 8.270 nan 0.000 0.437 70 E N 0.118 120.160 120.200 -0.263 0.000 2.481 70 E HA 0.045 4.395 4.350 0.000 0.000 0.198 70 E C -0.358 176.151 176.600 -0.151 0.000 1.027 70 E CA 0.032 56.280 56.400 -0.252 0.000 0.900 70 E CB 0.643 30.063 29.700 -0.466 0.000 0.993 70 E HN 0.075 nan 8.360 nan 0.000 0.482 71 K N 1.345 121.675 120.400 -0.117 0.000 3.278 71 K HA -0.236 4.084 4.320 0.000 0.000 0.270 71 K C -0.224 176.344 176.600 -0.053 0.000 0.955 71 K CA 0.980 57.227 56.287 -0.066 0.000 0.723 71 K CB -1.015 31.455 32.500 -0.050 0.000 1.382 71 K HN 0.244 nan 8.250 nan 0.000 0.461 72 E N -0.367 119.804 120.200 -0.049 0.000 2.401 72 E HA 0.196 4.546 4.350 0.000 0.000 0.283 72 E C -1.207 175.416 176.600 0.039 0.000 1.053 72 E CA -0.928 55.462 56.400 -0.015 0.000 0.842 72 E CB 1.207 30.905 29.700 -0.004 0.000 1.222 72 E HN 0.239 nan 8.360 nan 0.000 0.429 73 R N 3.356 123.855 120.500 -0.002 0.000 2.570 73 R HA 0.228 4.568 4.340 0.000 0.000 0.277 73 R C 0.244 176.577 176.300 0.056 0.000 1.039 73 R CA -0.021 56.071 56.100 -0.013 0.000 1.065 73 R CB 0.434 30.626 30.300 -0.180 0.000 0.964 73 R HN 0.559 nan 8.270 nan 0.000 0.428 74 I N 3.156 123.757 120.570 0.051 0.000 2.696 74 I HA -0.025 4.145 4.170 0.000 0.000 0.284 74 I C 0.311 176.367 176.117 -0.102 0.000 1.129 74 I CA 0.253 61.459 61.300 -0.157 0.000 1.410 74 I CB 0.907 38.692 38.000 -0.358 0.000 1.399 74 I HN 0.806 nan 8.210 nan 0.000 0.579 75 S N 5.289 120.919 115.700 -0.116 0.000 2.603 75 S HA 0.150 4.620 4.470 0.000 0.000 0.268 75 S C 0.990 175.574 174.600 -0.028 0.000 1.317 75 S CA -0.819 57.361 58.200 -0.034 0.000 1.012 75 S CB 1.671 64.862 63.200 -0.014 0.000 0.926 75 S HN 0.519 nan 8.310 nan 0.000 0.539 76 V N 1.848 121.795 119.914 0.055 0.000 2.515 76 V HA -0.106 4.014 4.120 0.000 0.000 0.250 76 V C 2.889 178.970 176.094 -0.021 0.000 1.058 76 V CA 2.066 64.424 62.300 0.097 0.000 1.064 76 V CB -1.845 30.120 31.823 0.238 0.000 0.675 76 V HN 1.004 nan 8.190 nan 0.000 0.461 77 A N 0.257 123.061 122.820 -0.027 0.000 1.873 77 A HA -0.064 4.256 4.320 0.000 0.000 0.215 77 A C 2.417 179.822 177.584 -0.297 0.000 1.186 77 A CA 1.986 53.855 52.037 -0.280 0.000 0.616 77 A CB -0.733 18.248 19.000 -0.032 0.000 0.823 77 A HN 0.550 nan 8.150 nan 0.000 0.442 78 A N -0.362 122.350 122.820 -0.180 0.000 1.968 78 A HA 0.264 4.584 4.320 0.000 0.000 0.217 78 A C 2.450 179.919 177.584 -0.190 0.000 1.169 78 A CA 1.802 53.729 52.037 -0.183 0.000 0.638 78 A CB -0.845 18.032 19.000 -0.206 0.000 0.812 78 A HN 0.939 nan 8.150 nan 0.000 0.446 79 A N 0.500 123.213 122.820 -0.179 0.000 1.855 79 A HA -0.084 4.236 4.320 0.000 0.000 0.215 79 A C 2.537 180.047 177.584 -0.122 0.000 1.191 79 A CA 2.308 54.264 52.037 -0.135 0.000 0.613 79 A CB -1.078 17.872 19.000 -0.083 0.000 0.829 79 A HN 0.992 nan 8.150 nan 0.000 0.442 80 S N -0.255 115.336 115.700 -0.182 0.000 2.399 80 S HA -0.189 4.281 4.470 0.000 0.000 0.231 80 S C 1.866 176.350 174.600 -0.192 0.000 1.022 80 S CA 1.695 59.775 58.200 -0.200 0.000 0.983 80 S CB -0.314 62.666 63.200 -0.367 0.000 0.803 80 S HN 0.567 nan 8.310 nan 0.000 0.480 81 K N 0.618 120.883 120.400 -0.224 0.000 2.217 81 K HA 0.193 4.513 4.320 0.000 0.000 0.202 81 K C 1.948 178.511 176.600 -0.061 0.000 1.051 81 K CA 0.834 57.031 56.287 -0.150 0.000 0.952 81 K CB -0.177 32.228 32.500 -0.158 0.000 0.736 81 K HN 0.406 nan 8.250 nan 0.000 0.453 82 I N 0.860 121.404 120.570 -0.043 0.000 2.179 82 I HA -0.266 3.904 4.170 0.000 0.000 0.242 82 I C 2.228 178.428 176.117 0.139 0.000 1.088 82 I CA 0.880 62.204 61.300 0.039 0.000 1.357 82 I CB -0.415 37.578 38.000 -0.013 0.000 1.051 82 I HN 0.244 nan 8.210 nan 0.000 0.409 83 L N 0.488 121.776 121.223 0.108 0.000 2.056 83 L HA -0.171 4.169 4.340 0.000 0.000 0.207 83 L C 2.719 179.604 176.870 0.025 0.000 1.078 83 L CA 1.872 56.792 54.840 0.134 0.000 0.749 83 L CB -0.663 41.450 42.059 0.090 0.000 0.901 83 L HN 0.098 nan 8.230 nan 0.000 0.433 84 S N -0.508 115.183 115.700 -0.014 0.000 2.368 84 S HA -0.222 4.248 4.470 0.000 0.000 0.225 84 S C 1.819 176.424 174.600 0.008 0.000 1.030 84 S CA 2.007 60.187 58.200 -0.033 0.000 0.999 84 S CB -0.522 62.638 63.200 -0.068 0.000 0.844 84 S HN 0.717 nan 8.310 nan 0.000 0.459 85 N N 0.825 119.538 118.700 0.022 0.000 2.216 85 N HA 0.001 4.741 4.740 0.000 0.000 0.183 85 N C 1.828 177.383 175.510 0.074 0.000 1.017 85 N CA 0.884 53.971 53.050 0.062 0.000 0.861 85 N CB -0.164 38.353 38.487 0.050 0.000 0.986 85 N HN 0.271 nan 8.380 nan 0.000 0.428 86 L N 1.342 122.586 121.223 0.035 0.000 1.994 86 L HA -0.094 4.246 4.340 0.000 0.000 0.208 86 L C 1.993 178.777 176.870 -0.144 0.000 1.071 86 L CA 1.620 56.406 54.840 -0.090 0.000 0.745 86 L CB -0.890 41.039 42.059 -0.217 0.000 0.892 86 L HN 0.025 nan 8.230 nan 0.000 0.431 87 V N -0.438 119.373 119.914 -0.171 0.000 2.469 87 V HA -0.346 3.774 4.120 0.000 0.000 0.251 87 V C 2.372 178.464 176.094 -0.004 0.000 1.064 87 V CA 2.011 64.217 62.300 -0.158 0.000 1.066 87 V CB -0.736 31.002 31.823 -0.141 0.000 0.667 87 V HN 0.574 nan 8.190 nan 0.000 0.461 88 Y N -0.058 120.196 120.300 -0.077 0.000 2.293 88 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 88 Y C 2.651 178.514 175.900 -0.062 0.000 1.137 88 Y CA 1.326 59.393 58.100 -0.055 0.000 1.202 88 Y CB 0.142 38.574 38.460 -0.047 0.000 0.990 88 Y HN 0.226 nan 8.280 nan 0.000 0.537 89 Q N -0.645 119.097 119.800 -0.096 0.000 2.170 89 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 89 Q C 1.322 177.111 176.000 -0.350 0.000 0.976 89 Q CA 1.573 57.231 55.803 -0.242 0.000 0.858 89 Q CB -0.520 28.073 28.738 -0.241 0.000 0.907 89 Q HN 0.671 nan 8.270 nan 0.000 0.433 90 Y N 0.490 120.638 120.300 -0.253 0.000 2.490 90 Y HA 0.106 4.656 4.550 0.000 0.000 0.281 90 Y C 0.721 176.500 175.900 -0.202 0.000 1.174 90 Y CA -0.223 57.746 58.100 -0.218 0.000 1.295 90 Y CB 0.242 38.559 38.460 -0.239 0.000 1.062 90 Y HN -0.130 nan 8.280 nan 0.000 0.522 91 K N 0.515 120.826 120.400 -0.147 0.000 2.491 91 K HA 0.117 4.437 4.320 0.000 0.000 0.279 91 K C 1.163 177.693 176.600 -0.116 0.000 1.026 91 K CA 1.299 57.494 56.287 -0.153 0.000 1.070 91 K CB -0.190 32.132 32.500 -0.297 0.000 0.887 91 K HN 0.539 nan 8.250 nan 0.000 0.481 92 G N 2.463 111.227 108.800 -0.059 0.000 2.232 92 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 92 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 92 G C 0.789 175.676 174.900 -0.022 0.000 0.996 92 G CA 0.293 45.367 45.100 -0.044 0.000 0.626 92 G HN 0.746 nan 8.290 nan 0.000 0.509 93 A N 0.119 122.938 122.820 -0.002 0.000 2.119 93 A HA 0.535 4.855 4.320 0.000 0.000 0.216 93 A C 2.531 180.127 177.584 0.019 0.000 1.152 93 A CA 2.291 54.344 52.037 0.026 0.000 0.708 93 A CB -0.421 18.640 19.000 0.102 0.000 0.805 93 A HN 2.502 nan 8.150 nan 0.000 0.460 94 G N -1.717 107.087 108.800 0.006 0.000 2.159 94 G HA2 -0.136 3.824 3.960 0.000 0.000 0.170 94 G HA3 -0.136 3.824 3.960 0.000 0.000 0.170 94 G C 0.062 174.955 174.900 -0.012 0.000 1.007 94 G CA -0.061 45.037 45.100 -0.003 0.000 0.672 94 G HN 0.330 nan 8.290 nan 0.000 0.507 95 L N 0.923 122.132 121.223 -0.023 0.000 2.483 95 L HA 0.530 4.870 4.340 0.000 0.000 0.275 95 L C 0.815 177.671 176.870 -0.024 0.000 1.220 95 L CA 0.476 55.291 54.840 -0.042 0.000 0.833 95 L CB 1.381 43.377 42.059 -0.105 0.000 1.102 95 L HN 0.217 nan 8.230 nan 0.000 0.490 96 S N 4.532 120.225 115.700 -0.011 0.000 2.746 96 S HA 0.689 5.159 4.470 0.000 0.000 0.273 96 S C -0.739 173.864 174.600 0.005 0.000 1.172 96 S CA -0.768 57.430 58.200 -0.003 0.000 1.116 96 S CB 0.365 63.565 63.200 0.000 0.000 1.057 96 S HN 0.534 nan 8.310 nan 0.000 0.483 97 M N 2.918 122.514 119.600 -0.006 0.000 2.365 97 M HA 0.632 5.112 4.480 0.000 0.000 0.287 97 M C -0.530 175.746 176.300 -0.041 0.000 1.154 97 M CA -0.882 54.413 55.300 -0.010 0.000 0.941 97 M CB 1.574 34.174 32.600 -0.001 0.000 1.704 97 M HN 0.533 nan 8.290 nan 0.000 0.479 98 G N 1.150 109.934 108.800 -0.026 0.000 2.605 98 G HA2 0.631 4.591 3.960 0.000 0.000 0.304 98 G HA3 0.631 4.591 3.960 0.000 0.000 0.304 98 G C -1.392 173.469 174.900 -0.065 0.000 1.333 98 G CA -0.370 44.705 45.100 -0.043 0.000 0.973 98 G HN 0.785 nan 8.290 nan 0.000 0.507 99 T N 1.246 115.681 114.554 -0.199 0.000 2.896 99 T HA 0.704 5.054 4.350 0.000 0.000 0.297 99 T C -0.817 173.803 174.700 -0.133 0.000 1.108 99 T CA -0.529 61.499 62.100 -0.121 0.000 1.004 99 T CB 1.586 70.400 68.868 -0.089 0.000 1.159 99 T HN 0.352 nan 8.240 nan 0.000 0.499 100 M N 3.770 123.354 119.600 -0.027 0.000 2.253 100 M HA 0.586 5.066 4.480 0.000 0.000 0.314 100 M C -1.277 175.048 176.300 0.042 0.000 1.019 100 M CA -0.647 54.669 55.300 0.027 0.000 0.932 100 M CB 1.656 34.313 32.600 0.095 0.000 1.606 100 M HN 0.362 nan 8.290 nan 0.000 0.430 101 I N 3.286 123.907 120.570 0.086 0.000 2.355 101 I HA 0.386 4.556 4.170 0.000 0.000 0.288 101 I C -0.962 175.250 176.117 0.158 0.000 0.999 101 I CA -0.582 60.777 61.300 0.099 0.000 1.163 101 I CB 0.743 38.799 38.000 0.094 0.000 1.316 101 I HN 0.667 nan 8.210 nan 0.000 0.454 102 C N 4.845 124.220 119.300 0.125 0.000 2.408 102 C HA 0.967 5.427 4.460 0.000 0.000 0.321 102 C C 0.664 175.761 174.990 0.177 0.000 1.245 102 C CA -0.544 58.566 59.018 0.153 0.000 1.523 102 C CB 0.853 28.668 27.740 0.125 0.000 2.178 102 C HN 0.998 nan 8.230 nan 0.000 0.488 103 G N 0.737 109.662 108.800 0.209 0.000 2.645 103 G HA2 0.652 4.612 3.960 0.000 0.000 0.292 103 G HA3 0.652 4.612 3.960 0.000 0.000 0.292 103 G C -2.453 172.621 174.900 0.291 0.000 1.415 103 G CA -0.276 44.981 45.100 0.261 0.000 0.785 103 G HN 0.517 nan 8.290 nan 0.000 0.483 104 Y N 0.801 121.206 120.300 0.175 0.000 2.315 104 Y HA 0.529 5.079 4.550 0.000 0.000 0.324 104 Y C 0.812 176.767 175.900 0.092 0.000 1.062 104 Y CA -0.350 57.833 58.100 0.137 0.000 1.159 104 Y CB 1.709 40.255 38.460 0.143 0.000 1.145 104 Y HN 0.859 nan 8.280 nan 0.000 0.442 105 T N -0.645 114.139 114.554 0.383 0.000 3.463 105 T HA 0.191 4.541 4.350 0.000 0.000 0.203 105 T C 0.753 175.602 174.700 0.248 0.000 0.955 105 T CA 0.806 63.035 62.100 0.216 0.000 1.230 105 T CB 0.135 69.062 68.868 0.098 0.000 1.392 105 T HN 0.506 nan 8.240 nan 0.000 0.361 106 E N 1.110 121.357 120.200 0.079 0.000 3.909 106 E HA -0.250 4.100 4.350 0.000 0.000 0.255 106 E C 1.060 177.674 176.600 0.024 0.000 0.691 106 E CA 1.386 57.824 56.400 0.063 0.000 1.031 106 E CB -2.043 27.709 29.700 0.086 0.000 1.563 106 E HN 1.275 nan 8.360 nan 0.000 0.416 107 G N 0.200 109.009 108.800 0.015 0.000 2.681 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 107 G C -2.672 171.956 174.900 -0.453 0.000 1.353 107 G CA -0.436 44.548 45.100 -0.192 0.000 0.872 107 G HN 0.083 nan 8.290 nan 0.000 0.557 108 P HA 0.426 nan 4.420 nan 0.000 0.271 108 P C -0.215 177.028 177.300 -0.096 0.000 1.226 108 P CA 0.549 63.384 63.100 -0.441 0.000 0.765 108 P CB 1.090 32.599 31.700 -0.317 0.000 0.835 109 T N 4.357 118.915 114.554 0.007 0.000 2.916 109 T HA 0.555 4.905 4.350 0.000 0.000 0.298 109 T C -0.587 174.176 174.700 0.105 0.000 1.031 109 T CA -0.351 61.780 62.100 0.052 0.000 0.993 109 T CB 0.813 69.737 68.868 0.093 0.000 1.045 109 T HN 0.108 nan 8.240 nan 0.000 0.454 110 I N 2.854 123.458 120.570 0.057 0.000 2.498 110 I HA 0.460 4.630 4.170 0.000 0.000 0.290 110 I C -1.262 174.884 176.117 0.048 0.000 1.032 110 I CA -0.914 60.476 61.300 0.149 0.000 1.073 110 I CB 1.673 39.831 38.000 0.264 0.000 1.251 110 I HN 0.676 nan 8.210 nan 0.000 0.426 111 Y N 5.057 125.457 120.300 0.166 0.000 2.361 111 Y HA 0.340 4.890 4.550 0.000 0.000 0.337 111 Y C -0.350 175.519 175.900 -0.052 0.000 0.965 111 Y CA -0.722 57.431 58.100 0.089 0.000 1.091 111 Y CB 2.096 40.582 38.460 0.044 0.000 1.182 111 Y HN 0.469 nan 8.280 nan 0.000 0.450 112 Y N 3.709 123.861 120.300 -0.245 0.000 2.313 112 Y HA 0.677 5.227 4.550 0.000 0.000 0.332 112 Y C -1.328 174.469 175.900 -0.171 0.000 1.071 112 Y CA -0.824 56.988 58.100 -0.480 0.000 1.169 112 Y CB 0.809 38.566 38.460 -1.171 0.000 1.192 112 Y HN 0.344 nan 8.280 nan 0.000 0.487 113 V N 7.115 126.565 119.914 -0.773 0.000 2.569 113 V HA 0.316 4.436 4.120 0.000 0.000 0.301 113 V C -1.145 174.550 176.094 -0.664 0.000 1.044 113 V CA -0.743 61.224 62.300 -0.556 0.000 0.874 113 V CB 1.719 33.401 31.823 -0.235 0.000 1.002 113 V HN 0.890 nan 8.190 nan 0.000 0.424 114 D N 2.260 122.350 120.400 -0.516 0.000 2.497 114 D HA 0.376 5.016 4.640 0.000 0.000 0.243 114 D C 0.989 177.215 176.300 -0.124 0.000 1.039 114 D CA -0.100 53.719 54.000 -0.301 0.000 1.052 114 D CB 1.544 42.228 40.800 -0.194 0.000 1.344 114 D HN 0.338 nan 8.370 nan 0.000 0.553 115 S N -0.970 114.688 115.700 -0.069 0.000 2.507 115 S HA -0.114 4.356 4.470 0.000 0.000 0.235 115 S C 0.761 175.361 174.600 -0.000 0.000 0.988 115 S CA 0.503 58.678 58.200 -0.042 0.000 0.944 115 S CB -0.335 62.842 63.200 -0.038 0.000 0.762 115 S HN 0.448 nan 8.310 nan 0.000 0.526 116 D N 1.511 121.926 120.400 0.024 0.000 2.317 116 D HA 0.199 4.839 4.640 0.000 0.000 0.211 116 D C 1.587 177.954 176.300 0.111 0.000 0.966 116 D CA 1.062 55.099 54.000 0.062 0.000 0.876 116 D CB -0.169 40.676 40.800 0.075 0.000 0.927 116 D HN 0.606 nan 8.370 nan 0.000 0.519 117 G N -0.109 108.741 108.800 0.085 0.000 2.163 117 G HA2 -0.226 3.734 3.960 0.000 0.000 0.213 117 G HA3 -0.226 3.734 3.960 0.000 0.000 0.213 117 G C 0.425 175.343 174.900 0.031 0.000 0.991 117 G CA 0.115 45.284 45.100 0.115 0.000 0.653 117 G HN 0.259 nan 8.290 nan 0.000 0.518 118 T N 0.801 115.378 114.554 0.038 0.000 2.851 118 T HA 0.505 4.855 4.350 0.000 0.000 0.298 118 T C 0.356 175.075 174.700 0.032 0.000 0.977 118 T CA 0.346 62.488 62.100 0.070 0.000 1.126 118 T CB 1.306 70.284 68.868 0.183 0.000 0.916 118 T HN 0.548 nan 8.240 nan 0.000 0.529 119 R N 3.551 124.092 120.500 0.069 0.000 2.483 119 R HA 0.595 4.935 4.340 0.000 0.000 0.303 119 R C -1.698 174.722 176.300 0.200 0.000 0.987 119 R CA -0.595 55.559 56.100 0.090 0.000 0.881 119 R CB 0.609 30.926 30.300 0.027 0.000 1.177 119 R HN 0.559 nan 8.270 nan 0.000 0.451 120 L N 3.684 125.072 121.223 0.274 0.000 2.408 120 L HA 0.514 4.854 4.340 0.000 0.000 0.268 120 L C -0.646 176.385 176.870 0.269 0.000 0.986 120 L CA -0.942 54.067 54.840 0.281 0.000 0.820 120 L CB 2.342 44.573 42.059 0.287 0.000 1.303 120 L HN 0.531 nan 8.230 nan 0.000 0.411 121 K N 1.382 121.860 120.400 0.130 0.000 2.143 121 K HA 0.802 5.122 4.320 0.000 0.000 0.272 121 K C -0.317 176.347 176.600 0.106 0.000 1.001 121 K CA -0.244 55.919 56.287 -0.206 0.000 0.915 121 K CB 1.654 33.903 32.500 -0.418 0.000 1.047 121 K HN 0.797 nan 8.250 nan 0.000 0.458 122 G N 1.903 110.791 108.800 0.147 0.000 2.576 122 G HA2 0.104 4.064 3.960 0.000 0.000 0.290 122 G HA3 0.104 4.064 3.960 0.000 0.000 0.290 122 G C -0.820 174.015 174.900 -0.109 0.000 1.442 122 G CA -0.577 44.502 45.100 -0.035 0.000 0.792 122 G HN 0.589 nan 8.290 nan 0.000 0.491 123 D N -0.790 119.492 120.400 -0.197 0.000 2.240 123 D HA 0.149 4.789 4.640 0.000 0.000 0.206 123 D C 0.869 177.090 176.300 -0.131 0.000 0.963 123 D CA 1.133 55.096 54.000 -0.061 0.000 0.863 123 D CB 0.610 41.415 40.800 0.009 0.000 0.973 123 D HN 0.325 nan 8.370 nan 0.000 0.501 124 I N -0.206 120.118 120.570 -0.410 0.000 2.619 124 I HA 0.366 4.536 4.170 0.000 0.000 0.292 124 I C -1.238 174.559 176.117 -0.533 0.000 1.100 124 I CA -0.737 60.377 61.300 -0.310 0.000 1.043 124 I CB 2.233 40.060 38.000 -0.287 0.000 1.239 124 I HN -0.314 nan 8.210 nan 0.000 0.420 125 F N 3.863 123.882 119.950 0.115 0.000 2.596 125 F HA 0.488 5.015 4.527 0.000 0.000 0.311 125 F C -0.649 175.104 175.800 -0.078 0.000 1.116 125 F CA -0.598 57.455 58.000 0.089 0.000 0.957 125 F CB 2.026 41.098 39.000 0.119 0.000 1.250 125 F HN 0.321 nan 8.300 nan 0.000 0.444 126 C N 2.979 122.210 119.300 -0.114 0.000 2.396 126 C HA 0.860 5.320 4.460 0.000 0.000 0.321 126 C C -0.696 174.235 174.990 -0.098 0.000 1.233 126 C CA -0.912 57.883 59.018 -0.372 0.000 1.440 126 C CB 1.304 28.362 27.740 -1.137 0.000 2.110 126 C HN 0.554 nan 8.230 nan 0.000 0.473 127 V N 3.047 122.974 119.914 0.023 0.000 2.709 127 V HA 1.009 5.129 4.120 0.000 0.000 0.308 127 V C 0.294 176.441 176.094 0.089 0.000 1.062 127 V CA 0.467 62.833 62.300 0.110 0.000 0.901 127 V CB 1.461 33.400 31.823 0.193 0.000 1.003 127 V HN 1.411 nan 8.190 nan 0.000 0.425 128 G N 2.834 111.695 108.800 0.102 0.000 2.355 128 G HA2 0.134 4.094 3.960 0.000 0.000 0.619 128 G HA3 0.134 4.094 3.960 0.000 0.000 0.619 128 G C 0.511 175.479 174.900 0.114 0.000 1.337 128 G CA 0.094 45.253 45.100 0.098 0.000 0.993 128 G HN 1.317 nan 8.290 nan 0.000 0.599 129 S N -1.251 114.527 115.700 0.130 0.000 2.440 129 S HA 0.094 4.564 4.470 0.000 0.000 0.238 129 S C 2.079 176.817 174.600 0.230 0.000 1.010 129 S CA 2.117 60.420 58.200 0.172 0.000 0.972 129 S CB -0.028 63.299 63.200 0.212 0.000 0.774 129 S HN 2.088 nan 8.310 nan 0.000 0.501 130 G N 1.342 110.281 108.800 0.231 0.000 3.233 130 G HA2 0.178 4.138 3.960 0.000 0.000 0.234 130 G HA3 0.178 4.138 3.960 0.000 0.000 0.234 130 G C 1.266 176.314 174.900 0.246 0.000 1.137 130 G CA 0.167 45.483 45.100 0.360 0.000 0.763 130 G HN 0.715 nan 8.290 nan 0.000 0.549 131 Q N 0.997 120.863 119.800 0.111 0.000 2.096 131 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 131 Q C 2.249 178.260 176.000 0.020 0.000 0.993 131 Q CA 2.343 58.148 55.803 0.003 0.000 0.862 131 Q CB -1.391 27.365 28.738 0.030 0.000 0.915 131 Q HN 0.358 nan 8.270 nan 0.000 0.416 132 T N -1.443 113.114 114.554 0.005 0.000 2.759 132 T HA -0.151 4.199 4.350 0.000 0.000 0.269 132 T C 1.502 176.129 174.700 -0.122 0.000 1.042 132 T CA 1.298 63.362 62.100 -0.060 0.000 1.140 132 T CB -0.545 68.132 68.868 -0.318 0.000 0.864 132 T HN 0.322 nan 8.240 nan 0.000 0.455 133 F N 2.373 122.379 119.950 0.092 0.000 2.146 133 F HA 0.289 4.816 4.527 0.000 0.000 0.298 133 F C 2.982 178.818 175.800 0.059 0.000 1.096 133 F CA 0.459 58.504 58.000 0.075 0.000 1.275 133 F CB -1.103 37.937 39.000 0.067 0.000 1.008 133 F HN 0.280 nan 8.300 nan 0.000 0.480 134 A N -0.891 122.039 122.820 0.184 0.000 1.898 134 A HA -0.183 4.138 4.320 0.000 0.000 0.216 134 A C 2.072 179.680 177.584 0.041 0.000 1.181 134 A CA 1.197 53.273 52.037 0.065 0.000 0.620 134 A CB -1.443 17.540 19.000 -0.030 0.000 0.819 134 A HN 0.450 nan 8.150 nan 0.000 0.442 135 Y N 0.123 120.438 120.300 0.025 0.000 2.165 135 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 135 Y C 2.777 178.661 175.900 -0.027 0.000 1.155 135 Y CA 0.643 58.730 58.100 -0.022 0.000 1.164 135 Y CB -0.428 38.006 38.460 -0.044 0.000 0.978 135 Y HN 0.414 nan 8.280 nan 0.000 0.513 136 G N -0.567 108.329 108.800 0.160 0.000 2.459 136 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 1.689 176.626 174.900 0.062 0.000 1.183 136 G CA 1.495 46.649 45.100 0.089 0.000 0.776 136 G HN 0.271 nan 8.290 nan 0.000 0.552 137 V N 0.379 120.331 119.914 0.062 0.000 2.379 137 V HA -0.049 4.072 4.120 0.000 0.000 0.245 137 V C 2.652 178.745 176.094 -0.003 0.000 1.044 137 V CA 1.438 63.749 62.300 0.019 0.000 1.036 137 V CB -0.266 31.564 31.823 0.011 0.000 0.664 137 V HN 0.318 nan 8.190 nan 0.000 0.453 138 L N 0.246 121.469 121.223 -0.000 0.000 2.056 138 L HA -0.133 4.207 4.340 0.000 0.000 0.207 138 L C 2.068 178.917 176.870 -0.035 0.000 1.078 138 L CA 1.999 56.807 54.840 -0.054 0.000 0.749 138 L CB -0.854 41.164 42.059 -0.068 0.000 0.901 138 L HN 0.288 nan 8.230 nan 0.000 0.433 139 D N -0.904 119.506 120.400 0.016 0.000 2.178 139 D HA -0.097 4.543 4.640 0.000 0.000 0.202 139 D C 2.020 178.331 176.300 0.017 0.000 0.974 139 D CA 1.433 55.437 54.000 0.008 0.000 0.841 139 D CB 0.014 40.815 40.800 0.002 0.000 0.953 139 D HN 0.535 nan 8.370 nan 0.000 0.478 140 S N -0.688 115.017 115.700 0.010 0.000 2.634 140 S HA 0.114 4.584 4.470 0.000 0.000 0.221 140 S C 0.698 175.298 174.600 -0.001 0.000 0.952 140 S CA -0.285 57.917 58.200 0.005 0.000 0.930 140 S CB -0.033 63.165 63.200 -0.003 0.000 0.780 140 S HN 0.058 nan 8.310 nan 0.000 0.498 141 N N -0.298 118.402 118.700 -0.000 0.000 2.142 141 N HA 0.233 4.973 4.740 0.000 0.000 0.233 141 N C -1.056 174.431 175.510 -0.037 0.000 1.335 141 N CA -0.436 52.600 53.050 -0.022 0.000 0.837 141 N CB 0.551 39.019 38.487 -0.031 0.000 1.238 141 N HN 0.491 nan 8.380 nan 0.000 0.501 142 Y N 1.495 121.713 120.300 -0.136 0.000 2.310 142 Y HA 0.589 5.139 4.550 0.000 0.000 0.326 142 Y C -0.697 175.164 175.900 -0.065 0.000 1.151 142 Y CA -0.083 57.913 58.100 -0.174 0.000 1.195 142 Y CB 0.656 38.980 38.460 -0.227 0.000 1.210 142 Y HN -0.245 nan 8.280 nan 0.000 0.483 143 K N 5.394 125.226 120.400 -0.947 0.000 2.523 143 K HA 0.068 4.388 4.320 0.000 0.000 0.257 143 K C -0.443 175.726 176.600 -0.717 0.000 0.932 143 K CA -0.683 55.250 56.287 -0.590 0.000 0.812 143 K CB 0.712 33.072 32.500 -0.233 0.000 1.326 143 K HN 0.834 nan 8.250 nan 0.000 0.433 144 W N 3.367 124.414 121.300 -0.421 0.000 2.465 144 W HA -0.044 4.616 4.660 0.000 0.000 0.268 144 W C -0.745 175.769 176.519 -0.009 0.000 1.242 144 W CA 1.234 58.502 57.345 -0.127 0.000 1.248 144 W CB 0.565 30.039 29.460 0.023 0.000 1.118 144 W HN 0.510 nan 8.180 nan 0.000 0.587 145 D N 2.181 122.580 120.400 -0.001 0.000 3.139 145 D HA 0.125 4.765 4.640 0.000 0.000 0.268 145 D C -0.543 175.751 176.300 -0.011 0.000 1.322 145 D CA 0.067 54.067 54.000 0.001 0.000 0.940 145 D CB 0.221 41.066 40.800 0.076 0.000 1.050 145 D HN -0.070 nan 8.370 nan 0.000 0.503 146 L N 0.979 122.220 121.223 0.030 0.000 2.334 146 L HA 0.207 4.547 4.340 0.000 0.000 0.275 146 L C 0.799 177.773 176.870 0.174 0.000 1.036 146 L CA -0.709 54.163 54.840 0.053 0.000 0.807 146 L CB 1.589 43.625 42.059 -0.038 0.000 1.231 146 L HN -0.017 nan 8.230 nan 0.000 0.438 147 S N 0.972 116.724 115.700 0.086 0.000 2.564 147 S HA 0.213 4.683 4.470 0.000 0.000 0.278 147 S C 1.424 176.105 174.600 0.133 0.000 1.333 147 S CA -0.838 57.422 58.200 0.101 0.000 1.048 147 S CB 0.963 64.183 63.200 0.032 0.000 0.900 147 S HN 0.357 nan 8.310 nan 0.000 0.505 148 V N 2.028 122.053 119.914 0.186 0.000 2.363 148 V HA -0.277 3.843 4.120 0.000 0.000 0.254 148 V C 2.709 178.740 176.094 -0.106 0.000 1.074 148 V CA 2.542 64.889 62.300 0.077 0.000 1.069 148 V CB -1.070 30.787 31.823 0.057 0.000 0.659 148 V HN 1.062 nan 8.190 nan 0.000 0.455 149 E N -0.344 119.825 120.200 -0.051 0.000 2.047 149 E HA -0.247 4.103 4.350 0.000 0.000 0.191 149 E C 1.870 178.431 176.600 -0.064 0.000 0.987 149 E CA 1.520 57.876 56.400 -0.073 0.000 0.799 149 E CB -0.071 29.604 29.700 -0.041 0.000 0.752 149 E HN 0.613 nan 8.360 nan 0.000 0.449 150 D N -0.040 120.332 120.400 -0.047 0.000 2.183 150 D HA -0.062 4.578 4.640 0.000 0.000 0.203 150 D C 1.651 177.936 176.300 -0.025 0.000 0.969 150 D CA 1.075 55.059 54.000 -0.027 0.000 0.842 150 D CB -0.142 40.636 40.800 -0.037 0.000 0.957 150 D HN 0.264 nan 8.370 nan 0.000 0.484 151 A N 0.513 123.253 122.820 -0.134 0.000 1.855 151 A HA -0.094 4.226 4.320 0.000 0.000 0.215 151 A C 2.300 179.815 177.584 -0.114 0.000 1.191 151 A CA 0.778 52.685 52.037 -0.215 0.000 0.613 151 A CB -0.841 17.623 19.000 -0.894 0.000 0.829 151 A HN 0.200 nan 8.150 nan 0.000 0.442 152 L N -2.000 119.089 121.223 -0.224 0.000 2.081 152 L HA -0.251 4.089 4.340 0.000 0.000 0.212 152 L C 2.602 179.415 176.870 -0.096 0.000 1.080 152 L CA 2.049 56.763 54.840 -0.209 0.000 0.754 152 L CB -0.574 41.292 42.059 -0.321 0.000 0.893 152 L HN 0.649 nan 8.230 nan 0.000 0.433 153 Y N 0.015 120.228 120.300 -0.145 0.000 2.184 153 Y HA -0.276 4.274 4.550 0.000 0.000 0.290 153 Y C 2.409 178.268 175.900 -0.067 0.000 1.129 153 Y CA 1.384 59.415 58.100 -0.115 0.000 1.144 153 Y CB -0.047 38.348 38.460 -0.107 0.000 0.995 153 Y HN 0.018 nan 8.280 nan 0.000 0.513 154 L N 0.587 121.824 121.223 0.023 0.000 2.013 154 L HA -0.121 4.219 4.340 0.000 0.000 0.212 154 L C 2.409 179.255 176.870 -0.039 0.000 1.073 154 L CA 2.392 57.212 54.840 -0.034 0.000 0.753 154 L CB -1.419 40.626 42.059 -0.022 0.000 0.890 154 L HN 0.353 nan 8.230 nan 0.000 0.432 155 G N -0.946 107.912 108.800 0.096 0.000 2.459 155 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 155 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 155 G C 1.727 176.610 174.900 -0.029 0.000 1.183 155 G CA 0.883 46.064 45.100 0.135 0.000 0.776 155 G HN 0.440 nan 8.290 nan 0.000 0.552 156 K N 0.150 120.464 120.400 -0.143 0.000 2.063 156 K HA -0.148 4.172 4.320 0.000 0.000 0.208 156 K C 2.607 179.059 176.600 -0.247 0.000 1.048 156 K CA 1.361 57.523 56.287 -0.208 0.000 0.928 156 K CB -0.109 32.193 32.500 -0.331 0.000 0.713 156 K HN 0.146 nan 8.250 nan 0.000 0.442 157 R N 0.750 121.009 120.500 -0.402 0.000 2.096 157 R HA -0.001 4.339 4.340 0.000 0.000 0.235 157 R C 2.076 178.302 176.300 -0.124 0.000 1.127 157 R CA 1.894 57.784 56.100 -0.349 0.000 0.968 157 R CB -0.587 29.411 30.300 -0.503 0.000 0.861 157 R HN 0.106 nan 8.270 nan 0.000 0.440 158 S N 0.317 115.968 115.700 -0.081 0.000 2.355 158 S HA -0.049 4.421 4.470 0.000 0.000 0.222 158 S C 1.740 176.360 174.600 0.033 0.000 1.031 158 S CA 1.160 59.357 58.200 -0.004 0.000 0.993 158 S CB -0.197 63.008 63.200 0.007 0.000 0.859 158 S HN 0.197 nan 8.310 nan 0.000 0.453 159 I N 1.341 121.922 120.570 0.019 0.000 2.286 159 I HA -0.088 4.082 4.170 0.000 0.000 0.248 159 I C 2.210 178.356 176.117 0.048 0.000 1.115 159 I CA 0.869 62.193 61.300 0.040 0.000 1.392 159 I CB -1.276 36.745 38.000 0.035 0.000 1.065 159 I HN 0.263 nan 8.210 nan 0.000 0.418 160 L N 1.489 122.733 121.223 0.036 0.000 2.017 160 L HA -0.126 4.214 4.340 0.000 0.000 0.208 160 L C 2.621 179.591 176.870 0.167 0.000 1.073 160 L CA 2.181 57.066 54.840 0.074 0.000 0.745 160 L CB -0.876 41.220 42.059 0.061 0.000 0.894 160 L HN 0.189 nan 8.230 nan 0.000 0.432 161 A N -0.462 122.477 122.820 0.199 0.000 1.892 161 A HA -0.197 4.123 4.320 0.000 0.000 0.218 161 A C 2.442 180.131 177.584 0.175 0.000 1.188 161 A CA 2.209 54.408 52.037 0.270 0.000 0.631 161 A CB -1.260 17.849 19.000 0.182 0.000 0.822 161 A HN 0.592 nan 8.150 nan 0.000 0.447 162 A N -0.471 122.427 122.820 0.130 0.000 1.930 162 A HA 0.242 4.562 4.320 0.000 0.000 0.217 162 A C 2.473 180.023 177.584 -0.056 0.000 1.175 162 A CA 1.848 53.927 52.037 0.070 0.000 0.627 162 A CB -0.926 18.175 19.000 0.169 0.000 0.815 162 A HN 1.091 nan 8.150 nan 0.000 0.443 163 A N -0.983 121.836 122.820 -0.001 0.000 1.972 163 A HA -0.161 4.159 4.320 0.000 0.000 0.219 163 A C 2.011 179.537 177.584 -0.096 0.000 1.169 163 A CA 2.105 54.116 52.037 -0.043 0.000 0.635 163 A CB -0.747 18.242 19.000 -0.018 0.000 0.810 163 A HN 0.740 nan 8.150 nan 0.000 0.446 164 H N -0.590 118.368 119.070 -0.186 0.000 2.333 164 H HA 0.061 4.617 4.556 0.000 0.000 0.302 164 H C 2.152 177.294 175.328 -0.309 0.000 1.075 164 H CA 1.732 57.622 56.048 -0.264 0.000 1.348 164 H CB 0.043 29.710 29.762 -0.160 0.000 1.393 164 H HN 0.224 nan 8.280 nan 0.000 0.509 165 R N 0.265 120.469 120.500 -0.493 0.000 2.173 165 R HA 0.041 4.381 4.340 0.000 0.000 0.208 165 R C -0.061 175.752 176.300 -0.812 0.000 1.035 165 R CA 0.473 56.095 56.100 -0.798 0.000 1.004 165 R CB -0.342 29.288 30.300 -1.116 0.000 0.917 165 R HN 0.358 nan 8.270 nan 0.000 0.462 166 D N 0.289 120.278 120.400 -0.686 0.000 2.280 166 D HA 0.219 4.859 4.640 0.000 0.000 0.243 166 D C 0.748 176.885 176.300 -0.273 0.000 1.129 166 D CA -0.083 53.721 54.000 -0.327 0.000 0.848 166 D CB 1.598 42.366 40.800 -0.053 0.000 1.107 166 D HN 0.051 nan 8.370 nan 0.000 0.471 167 A N 3.793 126.401 122.820 -0.353 0.000 2.019 167 A HA -0.186 4.135 4.320 0.000 0.000 0.219 167 A C 1.077 178.375 177.584 -0.477 0.000 1.164 167 A CA 1.095 52.844 52.037 -0.480 0.000 0.644 167 A CB -0.567 18.032 19.000 -0.668 0.000 0.805 167 A HN 0.681 nan 8.150 nan 0.000 0.449 168 Y N 0.085 120.367 120.300 -0.029 0.000 2.461 168 Y HA 0.338 4.888 4.550 0.000 0.000 0.277 168 Y C 0.672 176.563 175.900 -0.014 0.000 1.182 168 Y CA -0.444 57.648 58.100 -0.014 0.000 1.276 168 Y CB -0.139 38.331 38.460 0.017 0.000 1.087 168 Y HN 0.083 nan 8.280 nan 0.000 0.519 169 S N -0.750 114.977 115.700 0.045 0.000 2.542 169 S HA 0.846 5.316 4.470 0.000 0.000 0.293 169 S C 0.270 174.854 174.600 -0.027 0.000 1.089 169 S CA -0.207 58.011 58.200 0.030 0.000 0.961 169 S CB 2.038 65.262 63.200 0.040 0.000 1.062 169 S HN 0.494 nan 8.310 nan 0.000 0.483 170 G N 0.156 108.948 108.800 -0.014 0.000 2.368 170 G HA2 0.512 4.472 3.960 0.000 0.000 0.269 170 G HA3 0.512 4.472 3.960 0.000 0.000 0.269 170 G C 0.186 175.073 174.900 -0.021 0.000 1.291 170 G CA 0.297 45.375 45.100 -0.036 0.000 0.903 170 G HN 1.715 nan 8.290 nan 0.000 0.483 171 G N -0.829 107.950 108.800 -0.035 0.000 3.675 171 G HA2 0.318 4.278 3.960 0.000 0.000 0.275 171 G HA3 0.318 4.278 3.960 0.000 0.000 0.275 171 G C 0.736 175.636 174.900 -0.001 0.000 1.648 171 G CA 1.636 46.723 45.100 -0.022 0.000 1.093 171 G HN 2.769 nan 8.290 nan 0.000 0.617 172 S N -1.316 114.396 115.700 0.021 0.000 2.638 172 S HA 0.763 5.233 4.470 0.000 0.000 0.274 172 S C -0.963 173.679 174.600 0.070 0.000 1.157 172 S CA -0.059 58.168 58.200 0.045 0.000 0.826 172 S CB 2.339 65.562 63.200 0.039 0.000 1.139 172 S HN 1.503 nan 8.310 nan 0.000 0.474 173 V N 1.495 121.474 119.914 0.108 0.000 2.483 173 V HA 0.508 4.628 4.120 0.000 0.000 0.295 173 V C -0.478 175.725 176.094 0.181 0.000 1.035 173 V CA -0.703 61.676 62.300 0.132 0.000 0.896 173 V CB 1.130 33.022 31.823 0.115 0.000 0.986 173 V HN 0.940 nan 8.190 nan 0.000 0.447 174 N N 3.858 122.669 118.700 0.185 0.000 2.407 174 N HA 0.631 5.371 4.740 0.000 0.000 0.277 174 N C -1.194 174.469 175.510 0.256 0.000 0.995 174 N CA -0.540 52.654 53.050 0.240 0.000 0.903 174 N CB 1.761 40.439 38.487 0.319 0.000 1.218 174 N HN 0.545 nan 8.380 nan 0.000 0.487 175 L N 2.762 124.068 121.223 0.138 0.000 2.331 175 L HA 0.570 4.910 4.340 0.000 0.000 0.275 175 L C -1.240 175.680 176.870 0.084 0.000 1.022 175 L CA -0.707 54.216 54.840 0.138 0.000 0.812 175 L CB 0.934 43.041 42.059 0.080 0.000 1.257 175 L HN 0.528 nan 8.230 nan 0.000 0.435 176 Y N 0.381 120.812 120.300 0.217 0.000 2.544 176 Y HA 0.354 4.904 4.550 0.000 0.000 0.342 176 Y C -0.620 175.487 175.900 0.345 0.000 1.062 176 Y CA -0.731 57.555 58.100 0.310 0.000 1.023 176 Y CB 1.789 40.366 38.460 0.196 0.000 1.308 176 Y HN 0.459 nan 8.280 nan 0.000 0.457 177 H N 1.946 121.316 119.070 0.500 0.000 2.529 177 H HA 0.750 5.306 4.556 0.000 0.000 0.348 177 H C -1.776 173.792 175.328 0.400 0.000 1.079 177 H CA -0.912 55.364 56.048 0.381 0.000 1.198 177 H CB 1.476 31.482 29.762 0.406 0.000 1.521 177 H HN 0.501 nan 8.280 nan 0.000 0.514 178 V N 5.239 125.369 119.914 0.359 0.000 2.370 178 V HA 0.268 4.388 4.120 0.000 0.000 0.283 178 V C 0.175 176.347 176.094 0.130 0.000 1.023 178 V CA -0.394 62.058 62.300 0.254 0.000 0.857 178 V CB 1.379 33.404 31.823 0.338 0.000 0.985 178 V HN 0.926 nan 8.190 nan 0.000 0.443 179 T N -0.087 114.488 114.554 0.035 0.000 2.901 179 T HA 0.434 4.784 4.350 0.000 0.000 0.293 179 T C 0.783 175.285 174.700 -0.330 0.000 1.084 179 T CA -0.460 61.593 62.100 -0.078 0.000 1.008 179 T CB 2.053 70.791 68.868 -0.217 0.000 1.170 179 T HN 0.571 nan 8.240 nan 0.000 0.509 180 E N 0.427 119.973 120.200 -1.090 0.000 2.147 180 E HA -0.177 4.173 4.350 0.000 0.000 0.199 180 E C 0.215 176.670 176.600 -0.241 0.000 1.005 180 E CA 1.502 57.279 56.400 -1.038 0.000 0.810 180 E CB -0.029 29.082 29.700 -0.982 0.000 0.736 180 E HN 0.648 nan 8.360 nan 0.000 0.460 184 W N -0.271 121.016 121.300 -0.022 0.000 2.359 184 W HA 0.775 5.435 4.660 0.000 0.000 0.344 184 W C -1.017 175.556 176.519 0.090 0.000 1.170 184 W CA -1.125 56.277 57.345 0.094 0.000 1.296 184 W CB 0.695 30.265 29.460 0.184 0.000 1.197 184 W HN 0.239 nan 8.180 nan 0.000 0.618 185 I N 3.054 123.949 120.570 0.541 0.000 2.439 185 I HA 0.107 4.277 4.170 0.000 0.000 0.285 185 I C -0.752 175.579 176.117 0.356 0.000 1.021 185 I CA -1.395 60.097 61.300 0.319 0.000 1.091 185 I CB 0.756 38.821 38.000 0.107 0.000 1.242 185 I HN 0.424 nan 8.210 nan 0.000 0.439 186 Y N 6.081 126.470 120.300 0.148 0.000 2.425 186 Y HA 0.121 4.671 4.550 0.000 0.000 0.331 186 Y C 0.744 176.457 175.900 -0.312 0.000 1.157 186 Y CA 0.525 58.472 58.100 -0.255 0.000 1.372 186 Y CB 0.394 38.737 38.460 -0.196 0.000 1.253 186 Y HN 0.415 nan 8.280 nan 0.000 0.536 187 H N 4.514 123.271 119.070 -0.522 0.000 2.492 187 H HA 0.305 4.861 4.556 0.000 0.000 0.264 187 H C 0.758 175.775 175.328 -0.518 0.000 1.150 187 H CA 0.449 56.282 56.048 -0.357 0.000 0.962 187 H CB 0.012 29.712 29.762 -0.103 0.000 1.766 187 H HN 0.950 nan 8.280 nan 0.000 0.589 188 G N 1.541 109.576 108.800 -1.275 0.000 2.795 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.664 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.664 188 G C -0.564 173.865 174.900 -0.785 0.000 1.381 188 G CA -0.580 43.898 45.100 -1.037 0.000 0.853 188 G HN 0.430 nan 8.290 nan 0.000 0.545 189 N N 0.510 118.852 118.700 -0.597 0.000 2.417 189 N HA 0.401 5.141 4.740 0.000 0.000 0.274 189 N C -0.886 174.284 175.510 -0.566 0.000 0.987 189 N CA -0.481 52.374 53.050 -0.325 0.000 0.912 189 N CB 0.564 39.018 38.487 -0.055 0.000 1.177 189 N HN 0.590 nan 8.380 nan 0.000 0.490 190 H N 1.944 121.008 119.070 -0.009 0.000 2.792 190 H HA 0.100 4.656 4.556 0.000 0.000 0.298 190 H C -0.867 174.466 175.328 0.007 0.000 1.042 190 H CA -0.610 55.435 56.048 -0.004 0.000 1.300 190 H CB 0.948 30.701 29.762 -0.015 0.000 1.431 190 H HN 0.634 nan 8.280 nan 0.000 0.496 191 D N 2.478 122.921 120.400 0.072 0.000 2.487 191 D HA -0.049 4.591 4.640 0.000 0.000 0.243 191 D C 1.153 177.490 176.300 0.061 0.000 1.154 191 D CA -0.091 53.941 54.000 0.053 0.000 0.876 191 D CB 1.220 42.044 40.800 0.040 0.000 1.161 191 D HN 0.179 nan 8.370 nan 0.000 0.478 192 V N 4.240 124.173 119.914 0.031 0.000 2.594 192 V HA -0.131 3.989 4.120 0.000 0.000 0.253 192 V C 2.379 178.468 176.094 -0.009 0.000 1.069 192 V CA 1.997 64.300 62.300 0.005 0.000 1.082 192 V CB -0.823 30.979 31.823 -0.034 0.000 0.680 192 V HN 0.852 nan 8.190 nan 0.000 0.469 193 G N 0.059 108.863 108.800 0.008 0.000 2.476 193 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 193 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 193 G C 1.481 176.468 174.900 0.144 0.000 1.164 193 G CA 1.246 46.373 45.100 0.045 0.000 0.768 193 G HN 0.587 nan 8.290 nan 0.000 0.560 194 E N -0.683 119.602 120.200 0.142 0.000 2.166 194 E HA 0.161 4.511 4.350 0.000 0.000 0.192 194 E C 2.217 178.915 176.600 0.163 0.000 0.967 194 E CA -0.180 56.339 56.400 0.199 0.000 0.840 194 E CB -0.140 29.647 29.700 0.145 0.000 0.795 194 E HN 0.258 nan 8.360 nan 0.000 0.470 195 L N 0.624 121.909 121.223 0.103 0.000 2.042 195 L HA -0.153 4.187 4.340 0.000 0.000 0.210 195 L C 1.952 178.825 176.870 0.005 0.000 1.076 195 L CA 1.587 56.466 54.840 0.065 0.000 0.749 195 L CB -0.454 41.636 42.059 0.052 0.000 0.893 195 L HN 0.129 nan 8.230 nan 0.000 0.432 196 F N -0.939 118.880 119.950 -0.219 0.000 2.046 196 F HA -0.265 4.262 4.527 0.000 0.000 0.297 196 F C 1.947 177.536 175.800 -0.351 0.000 1.123 196 F CA 2.060 59.789 58.000 -0.452 0.000 1.199 196 F CB -0.655 37.858 39.000 -0.813 0.000 0.972 196 F HN 0.130 nan 8.300 nan 0.000 0.474 197 W N 0.913 122.254 121.300 0.069 0.000 2.355 197 W HA -0.183 4.477 4.660 0.000 0.000 0.309 197 W C 2.682 179.163 176.519 -0.063 0.000 1.206 197 W CA 1.407 58.754 57.345 0.004 0.000 1.284 197 W CB -0.617 28.893 29.460 0.083 0.000 1.145 197 W HN -0.051 nan 8.180 nan 0.000 0.502 198 K N 0.636 121.151 120.400 0.192 0.000 2.020 198 K HA -0.240 4.081 4.320 0.000 0.000 0.212 198 K C 1.716 178.347 176.600 0.051 0.000 1.050 198 K CA 2.285 58.639 56.287 0.110 0.000 0.929 198 K CB -0.611 31.948 32.500 0.098 0.000 0.714 198 K HN 0.021 nan 8.250 nan 0.000 0.443 199 V N 1.909 121.822 119.914 -0.002 0.000 2.407 199 V HA -0.238 3.882 4.120 0.000 0.000 0.248 199 V C 2.533 178.609 176.094 -0.030 0.000 1.055 199 V CA 1.986 64.288 62.300 0.004 0.000 1.049 199 V CB -0.542 31.278 31.823 -0.005 0.000 0.662 199 V HN 0.433 nan 8.190 nan 0.000 0.455 200 K N 0.108 120.430 120.400 -0.130 0.000 2.002 200 K HA -0.264 4.056 4.320 0.000 0.000 0.209 200 K C 2.279 178.888 176.600 0.015 0.000 1.048 200 K CA 2.156 58.394 56.287 -0.081 0.000 0.930 200 K CB -0.131 32.277 32.500 -0.154 0.000 0.714 200 K HN 0.594 nan 8.250 nan 0.000 0.438 201 E N 0.556 120.787 120.200 0.052 0.000 2.017 201 E HA -0.204 4.146 4.350 0.000 0.000 0.193 201 E C 1.776 178.390 176.600 0.024 0.000 0.997 201 E CA 1.437 57.869 56.400 0.053 0.000 0.804 201 E CB 0.068 29.809 29.700 0.068 0.000 0.757 201 E HN 0.345 nan 8.360 nan 0.000 0.448 202 E N -0.100 120.113 120.200 0.020 0.000 2.204 202 E HA -0.196 4.154 4.350 0.000 0.000 0.195 202 E C 1.869 178.460 176.600 -0.014 0.000 0.990 202 E CA 1.038 57.438 56.400 0.001 0.000 0.821 202 E CB 0.076 29.778 29.700 0.003 0.000 0.750 202 E HN 0.309 nan 8.360 nan 0.000 0.477 203 E N -1.136 119.060 120.200 -0.007 0.000 2.340 203 E HA 0.017 4.367 4.350 0.000 0.000 0.198 203 E C 1.063 177.643 176.600 -0.033 0.000 0.961 203 E CA 0.614 57.001 56.400 -0.022 0.000 0.905 203 E CB 0.540 30.238 29.700 -0.003 0.000 0.884 203 E HN 0.243 nan 8.360 nan 0.000 0.491 204 G N 1.373 110.160 108.800 -0.022 0.000 2.179 204 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 204 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 204 G C 0.421 175.298 174.900 -0.037 0.000 0.977 204 G CA 0.663 45.753 45.100 -0.017 0.000 0.641 204 G HN 0.494 nan 8.290 nan 0.000 0.533 205 S N -1.030 114.617 115.700 -0.088 0.000 2.632 205 S HA 0.670 5.141 4.470 0.000 0.000 0.267 205 S C 0.748 175.279 174.600 -0.115 0.000 1.193 205 S CA 0.336 58.420 58.200 -0.194 0.000 1.003 205 S CB 0.466 63.428 63.200 -0.397 0.000 1.073 205 S HN 1.240 nan 8.310 nan 0.000 0.553 206 F N -0.227 119.665 119.950 -0.097 0.000 3.090 206 F HA -0.182 4.345 4.527 0.000 0.000 0.282 206 F C 1.189 176.987 175.800 -0.003 0.000 0.923 206 F CA 0.562 58.513 58.000 -0.081 0.000 0.977 206 F CB -2.663 36.162 39.000 -0.291 0.000 0.954 206 F HN 0.784 nan 8.300 nan 0.000 0.695 207 N N 0.752 119.521 118.700 0.114 0.000 2.348 207 N HA -0.203 4.537 4.740 0.000 0.000 0.185 207 N C 1.615 177.206 175.510 0.136 0.000 1.019 207 N CA 1.642 54.755 53.050 0.105 0.000 0.880 207 N CB -0.171 38.348 38.487 0.053 0.000 0.965 207 N HN 0.511 nan 8.380 nan 0.000 0.437 208 N N -0.762 118.035 118.700 0.163 0.000 2.331 208 N HA -0.048 4.692 4.740 0.000 0.000 0.180 208 N C -0.503 175.114 175.510 0.179 0.000 1.019 208 N CA 0.299 53.444 53.050 0.157 0.000 0.881 208 N CB 0.176 38.759 38.487 0.160 0.000 0.972 208 N HN -0.047 nan 8.380 nan 0.000 0.435 209 V N 1.758 121.815 119.914 0.238 0.000 2.732 209 V HA 0.144 4.264 4.120 0.000 0.000 0.297 209 V C 0.503 176.744 176.094 0.246 0.000 1.060 209 V CA -0.517 61.926 62.300 0.238 0.000 1.038 209 V CB 1.357 33.343 31.823 0.273 0.000 1.003 209 V HN 0.114 nan 8.190 nan 0.000 0.481 210 I N 3.311 124.017 120.570 0.227 0.000 2.353 210 I HA 0.611 4.781 4.170 0.000 0.000 0.293 210 I C 0.644 176.926 176.117 0.275 0.000 0.992 210 I CA 0.487 61.908 61.300 0.202 0.000 1.268 210 I CB 1.099 39.175 38.000 0.126 0.000 1.387 210 I HN 0.793 nan 8.210 nan 0.000 0.478 211 G N 0.000 108.938 108.800 0.230 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 45.161 45.100 0.101 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925