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 2wfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASHMQRIAVT AEGPGLDGLV DPRFGRAAGF VVVDAATMAA EYVDNGASQT DATA SEQUENCE LSHGAGINAA QVLAKSGAGV LLTGYVGPKA FQALQAAGIK VGQDLEGLTV DATA SEQUENCE RQAVQRFLDG QVPMAAGPNK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.309 177.584 -0.459 0.000 1.274 1 A CA 0.000 51.900 52.037 -0.229 0.000 0.836 1 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 2 S N 1.127 116.608 115.700 -0.367 0.000 2.528 2 S HA 0.562 5.030 4.470 -0.002 0.000 0.277 2 S C -0.405 173.906 174.600 -0.482 0.000 1.297 2 S CA -0.292 57.704 58.200 -0.341 0.000 1.052 2 S CB 0.034 63.126 63.200 -0.180 0.000 0.917 2 S HN 0.625 nan 8.310 nan 0.000 0.492 3 H N 3.523 122.572 119.070 -0.034 0.000 2.541 3 H HA 0.245 4.800 4.556 -0.003 0.000 0.316 3 H C 0.643 175.961 175.328 -0.017 0.000 1.043 3 H CA -0.658 55.378 56.048 -0.020 0.000 1.232 3 H CB 1.413 31.165 29.762 -0.016 0.000 1.406 3 H HN 0.711 nan 8.280 nan 0.000 0.469 4 M N 2.817 122.459 119.600 0.071 0.000 2.149 4 M HA -0.176 4.302 4.480 -0.002 0.000 0.261 4 M C 1.343 177.693 176.300 0.082 0.000 1.064 4 M CA 1.892 57.225 55.300 0.056 0.000 1.102 4 M CB -0.127 32.507 32.600 0.055 0.000 1.369 4 M HN 0.541 nan 8.290 nan 0.000 0.408 5 Q N 0.241 120.097 119.800 0.094 0.000 2.415 5 Q HA 0.065 4.404 4.340 -0.002 0.000 0.206 5 Q C -0.477 175.563 176.000 0.066 0.000 0.946 5 Q CA 0.026 55.882 55.803 0.090 0.000 0.951 5 Q CB 0.125 28.907 28.738 0.073 0.000 1.026 5 Q HN 0.391 nan 8.270 nan 0.000 0.510 6 R N 1.210 121.745 120.500 0.059 0.000 2.215 6 R HA 0.354 4.693 4.340 -0.002 0.000 0.337 6 R C -0.574 175.719 176.300 -0.012 0.000 1.010 6 R CA -0.198 55.919 56.100 0.029 0.000 0.871 6 R CB 0.570 30.896 30.300 0.043 0.000 1.134 6 R HN 0.099 nan 8.270 nan 0.000 0.477 7 I N 2.316 122.873 120.570 -0.022 0.000 2.312 7 I HA 0.291 4.460 4.170 -0.002 0.000 0.290 7 I C 0.367 176.450 176.117 -0.057 0.000 1.008 7 I CA -0.649 60.600 61.300 -0.084 0.000 1.226 7 I CB 1.708 39.661 38.000 -0.080 0.000 1.371 7 I HN 0.503 nan 8.210 nan 0.000 0.468 8 A N 6.810 129.579 122.820 -0.085 0.000 2.309 8 A HA 0.760 5.078 4.320 -0.002 0.000 0.298 8 A C -0.454 177.141 177.584 0.019 0.000 1.165 8 A CA -0.401 51.616 52.037 -0.033 0.000 0.821 8 A CB 0.867 19.789 19.000 -0.130 0.000 1.102 8 A HN 0.483 nan 8.150 nan 0.000 0.500 9 V N 2.475 122.463 119.914 0.124 0.000 2.531 9 V HA 0.395 4.513 4.120 -0.002 0.000 0.301 9 V C 0.506 176.759 176.094 0.266 0.000 1.034 9 V CA -0.367 62.020 62.300 0.144 0.000 0.865 9 V CB 1.766 33.646 31.823 0.095 0.000 0.995 9 V HN 1.078 nan 8.190 nan 0.000 0.424 10 T N 2.161 116.898 114.554 0.304 0.000 2.908 10 T HA 0.595 4.944 4.350 -0.002 0.000 0.301 10 T C -0.016 174.756 174.700 0.120 0.000 1.019 10 T CA 0.228 62.483 62.100 0.258 0.000 1.152 10 T CB 0.984 70.015 68.868 0.272 0.000 0.966 10 T HN 1.318 nan 8.240 nan 0.000 0.540 11 A N 2.355 125.199 122.820 0.040 0.000 2.539 11 A HA 0.614 4.933 4.320 -0.002 0.000 0.296 11 A C 0.394 178.013 177.584 0.058 0.000 1.073 11 A CA -0.974 51.115 52.037 0.087 0.000 0.700 11 A CB 1.388 20.502 19.000 0.190 0.000 1.296 11 A HN 0.834 nan 8.150 nan 0.000 0.405 12 E N 0.058 120.287 120.200 0.047 0.000 2.489 12 E HA 0.379 4.728 4.350 -0.002 0.000 0.193 12 E C 0.739 177.338 176.600 -0.001 0.000 1.057 12 E CA 0.820 57.230 56.400 0.017 0.000 0.866 12 E CB 0.514 30.219 29.700 0.007 0.000 0.916 12 E HN 1.056 nan 8.360 nan 0.000 0.500 13 G N 0.755 109.549 108.800 -0.011 0.000 2.324 13 G HA2 0.100 4.059 3.960 -0.002 0.000 0.293 13 G HA3 0.100 4.059 3.960 -0.002 0.000 0.293 13 G C -3.074 171.511 174.900 -0.525 0.000 1.297 13 G CA -1.206 43.728 45.100 -0.275 0.000 0.853 13 G HN -0.207 nan 8.290 nan 0.000 0.535 14 P HA 0.561 nan 4.420 nan 0.000 0.274 14 P C 0.357 177.533 177.300 -0.207 0.000 1.237 14 P CA 1.096 63.824 63.100 -0.621 0.000 0.793 14 P CB 1.297 32.662 31.700 -0.558 0.000 0.977 15 G N 0.342 109.100 108.800 -0.069 0.000 2.697 15 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.684 15 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.684 15 G C 0.072 174.981 174.900 0.014 0.000 1.274 15 G CA -0.804 44.281 45.100 -0.025 0.000 0.806 15 G HN 0.435 nan 8.290 nan 0.000 0.644 16 L N 0.277 121.514 121.223 0.023 0.000 2.376 16 L HA 0.102 4.441 4.340 -0.002 0.000 0.219 16 L C 1.659 178.545 176.870 0.028 0.000 1.133 16 L CA 1.014 55.874 54.840 0.034 0.000 0.816 16 L CB -0.002 42.078 42.059 0.034 0.000 0.933 16 L HN 0.576 nan 8.230 nan 0.000 0.449 17 D N -0.273 120.137 120.400 0.015 0.000 2.369 17 D HA 0.111 4.750 4.640 -0.002 0.000 0.211 17 D C 1.017 177.323 176.300 0.010 0.000 1.077 17 D CA 0.175 54.183 54.000 0.013 0.000 0.842 17 D CB 0.508 41.313 40.800 0.009 0.000 0.947 17 D HN 0.173 nan 8.370 nan 0.000 0.509 18 G N 0.568 109.372 108.800 0.007 0.000 2.634 18 G HA2 0.409 4.368 3.960 -0.002 0.000 0.255 18 G HA3 0.409 4.368 3.960 -0.002 0.000 0.255 18 G C 0.199 175.111 174.900 0.020 0.000 1.205 18 G CA -0.482 44.621 45.100 0.005 0.000 0.884 18 G HN 0.058 nan 8.290 nan 0.000 0.549 19 L N 0.002 121.238 121.223 0.021 0.000 2.418 19 L HA 0.289 4.627 4.340 -0.002 0.000 0.265 19 L C 1.002 177.898 176.870 0.042 0.000 1.143 19 L CA -0.776 54.083 54.840 0.031 0.000 0.809 19 L CB 1.438 43.514 42.059 0.028 0.000 1.124 19 L HN 0.411 nan 8.230 nan 0.000 0.456 20 V N 0.447 120.390 119.914 0.049 0.000 2.655 20 V HA 0.040 4.158 4.120 -0.002 0.000 0.300 20 V C 0.184 176.316 176.094 0.063 0.000 1.044 20 V CA -0.477 61.860 62.300 0.062 0.000 1.095 20 V CB 1.085 32.945 31.823 0.062 0.000 0.952 20 V HN 0.721 nan 8.190 nan 0.000 0.485 21 D N 6.901 127.343 120.400 0.070 0.000 2.371 21 D HA 0.252 4.891 4.640 -0.002 0.000 0.256 21 D C -1.701 174.661 176.300 0.104 0.000 1.193 21 D CA -1.719 52.323 54.000 0.070 0.000 0.881 21 D CB 1.989 42.815 40.800 0.043 0.000 1.143 21 D HN 0.518 nan 8.370 nan 0.000 0.473 22 P HA -0.045 nan 4.420 nan 0.000 0.225 22 P C -0.067 177.388 177.300 0.258 0.000 1.148 22 P CA 0.834 64.046 63.100 0.188 0.000 0.779 22 P CB 0.349 32.199 31.700 0.249 0.000 0.780 23 R N -1.896 118.722 120.500 0.197 0.000 2.598 23 R HA 0.420 4.758 4.340 -0.002 0.000 0.279 23 R C 0.505 176.950 176.300 0.243 0.000 0.984 23 R CA -0.681 55.545 56.100 0.211 0.000 0.999 23 R CB 0.713 31.084 30.300 0.118 0.000 1.114 23 R HN -0.043 nan 8.270 nan 0.000 0.493 24 F N 0.432 120.462 119.950 0.133 0.000 2.389 24 F HA 0.296 4.822 4.527 -0.003 0.000 0.275 24 F C 1.859 177.755 175.800 0.159 0.000 1.009 24 F CA 1.314 59.412 58.000 0.164 0.000 1.187 24 F CB -0.717 38.380 39.000 0.163 0.000 1.139 24 F HN 0.597 nan 8.300 nan 0.000 0.613 25 G N 0.465 109.100 108.800 -0.275 0.000 2.450 25 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 25 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 25 G C 1.432 176.187 174.900 -0.241 0.000 1.130 25 G CA 0.590 45.462 45.100 -0.381 0.000 0.760 25 G HN 0.369 nan 8.290 nan 0.000 0.557 26 R N 0.164 120.584 120.500 -0.134 0.000 2.586 26 R HA 0.470 4.808 4.340 -0.002 0.000 0.336 26 R C 0.738 176.968 176.300 -0.117 0.000 1.060 26 R CA -0.103 55.935 56.100 -0.104 0.000 1.079 26 R CB 0.721 30.995 30.300 -0.044 0.000 1.317 26 R HN 0.263 nan 8.270 nan 0.000 0.568 27 A N 0.779 123.494 122.820 -0.175 0.000 2.520 27 A HA 0.281 4.600 4.320 -0.002 0.000 0.235 27 A C 1.529 178.959 177.584 -0.257 0.000 1.065 27 A CA 0.542 52.455 52.037 -0.206 0.000 0.764 27 A CB 0.300 19.118 19.000 -0.302 0.000 1.002 27 A HN 0.419 nan 8.150 nan 0.000 0.502 28 A N 1.670 124.391 122.820 -0.164 0.000 1.940 28 A HA 0.380 4.699 4.320 -0.002 0.000 0.219 28 A C 1.366 178.833 177.584 -0.194 0.000 1.176 28 A CA 2.255 54.229 52.037 -0.105 0.000 0.631 28 A CB -0.595 18.408 19.000 0.004 0.000 0.814 28 A HN 2.390 nan 8.150 nan 0.000 0.446 29 G N -3.302 105.257 108.800 -0.401 0.000 2.341 29 G HA2 0.476 4.434 3.960 -0.002 0.000 0.299 29 G HA3 0.476 4.434 3.960 -0.002 0.000 0.299 29 G C -1.570 172.766 174.900 -0.941 0.000 1.274 29 G CA -0.696 43.938 45.100 -0.777 0.000 0.853 29 G HN 0.262 nan 8.290 nan 0.000 0.493 30 F N -0.215 119.549 119.950 -0.310 0.000 2.557 30 F HA 0.573 5.100 4.527 -0.001 0.000 0.316 30 F C 0.103 175.842 175.800 -0.102 0.000 1.141 30 F CA -0.943 56.985 58.000 -0.119 0.000 0.922 30 F CB 2.484 41.428 39.000 -0.093 0.000 1.194 30 F HN 0.261 nan 8.300 nan 0.000 0.443 31 V N 4.354 124.400 119.914 0.221 0.000 2.408 31 V HA 0.343 4.461 4.120 -0.002 0.000 0.267 31 V C -0.222 175.956 176.094 0.139 0.000 1.047 31 V CA -0.590 61.831 62.300 0.202 0.000 0.937 31 V CB 1.132 33.073 31.823 0.196 0.000 0.999 31 V HN 0.536 nan 8.190 nan 0.000 0.472 32 V N 6.726 126.701 119.914 0.101 0.000 2.370 32 V HA 0.517 4.636 4.120 -0.002 0.000 0.279 32 V C -0.067 176.055 176.094 0.048 0.000 1.029 32 V CA -0.485 61.849 62.300 0.056 0.000 0.870 32 V CB 1.646 33.486 31.823 0.030 0.000 0.984 32 V HN 0.719 nan 8.190 nan 0.000 0.451 33 V N 0.865 120.802 119.914 0.038 0.000 2.680 33 V HA 0.651 4.770 4.120 -0.002 0.000 0.309 33 V C -0.597 175.517 176.094 0.032 0.000 1.052 33 V CA -0.789 61.535 62.300 0.040 0.000 0.908 33 V CB 2.089 33.941 31.823 0.050 0.000 1.001 33 V HN 0.700 nan 8.190 nan 0.000 0.431 34 D N 3.056 123.473 120.400 0.028 0.000 2.339 34 D HA 0.531 5.170 4.640 -0.002 0.000 0.241 34 D C 1.132 177.455 176.300 0.039 0.000 1.183 34 D CA 0.425 54.440 54.000 0.026 0.000 0.859 34 D CB 1.838 42.644 40.800 0.010 0.000 1.067 34 D HN 0.851 nan 8.370 nan 0.000 0.484 35 A N 3.647 126.501 122.820 0.056 0.000 1.986 35 A HA 0.097 4.415 4.320 -0.002 0.000 0.220 35 A C 1.066 178.679 177.584 0.048 0.000 1.171 35 A CA 1.623 53.703 52.037 0.071 0.000 0.640 35 A CB -0.012 19.051 19.000 0.104 0.000 0.811 35 A HN 0.669 nan 8.150 nan 0.000 0.451 36 A N -1.279 121.563 122.820 0.036 0.000 2.684 36 A HA 0.535 4.854 4.320 -0.002 0.000 0.289 36 A C 0.650 178.244 177.584 0.016 0.000 1.139 36 A CA 0.151 52.202 52.037 0.024 0.000 0.793 36 A CB -0.146 18.866 19.000 0.021 0.000 1.334 36 A HN 0.273 nan 8.150 nan 0.000 0.408 37 T N 1.070 115.631 114.554 0.012 0.000 5.874 37 T HA -0.192 4.156 4.350 -0.002 0.000 0.202 37 T C 1.037 175.748 174.700 0.018 0.000 1.080 37 T CA 1.482 63.590 62.100 0.013 0.000 0.967 37 T CB -0.131 68.743 68.868 0.010 0.000 0.764 37 T HN 0.637 nan 8.240 nan 0.000 0.262 38 M N 1.506 121.118 119.600 0.021 0.000 2.986 38 M HA 0.527 5.005 4.480 -0.002 0.000 0.241 38 M C -0.264 176.051 176.300 0.025 0.000 1.191 38 M CA -0.414 54.902 55.300 0.026 0.000 1.143 38 M CB -0.025 32.593 32.600 0.031 0.000 1.242 38 M HN 0.594 nan 8.290 nan 0.000 0.543 39 A N 1.820 124.652 122.820 0.020 0.000 2.407 39 A HA 0.781 5.100 4.320 -0.002 0.000 0.248 39 A C -0.177 177.424 177.584 0.029 0.000 1.082 39 A CA -0.209 51.840 52.037 0.021 0.000 0.785 39 A CB 0.317 19.324 19.000 0.013 0.000 1.020 39 A HN 0.761 nan 8.150 nan 0.000 0.489 40 A N 1.763 124.604 122.820 0.036 0.000 2.475 40 A HA 0.734 5.053 4.320 -0.002 0.000 0.301 40 A C -0.517 177.103 177.584 0.060 0.000 1.059 40 A CA -0.392 51.675 52.037 0.050 0.000 0.710 40 A CB 1.113 20.149 19.000 0.059 0.000 1.288 40 A HN 1.032 nan 8.150 nan 0.000 0.408 41 E N 0.291 120.536 120.200 0.074 0.000 2.392 41 E HA 0.592 4.941 4.350 -0.002 0.000 0.269 41 E C -1.755 174.935 176.600 0.151 0.000 0.924 41 E CA -0.755 55.701 56.400 0.094 0.000 0.784 41 E CB 1.743 31.480 29.700 0.061 0.000 1.292 41 E HN 0.585 nan 8.360 nan 0.000 0.447 42 Y N 1.544 121.866 120.300 0.036 0.000 2.331 42 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 42 Y C -1.328 174.602 175.900 0.050 0.000 0.976 42 Y CA -0.809 57.315 58.100 0.041 0.000 1.137 42 Y CB 1.402 39.872 38.460 0.017 0.000 1.172 42 Y HN 0.386 nan 8.280 nan 0.000 0.478 43 V N 6.709 126.332 119.914 -0.485 0.000 2.328 43 V HA 0.122 4.241 4.120 -0.002 0.000 0.278 43 V C -0.395 175.339 176.094 -0.599 0.000 1.021 43 V CA -0.883 61.229 62.300 -0.314 0.000 0.838 43 V CB 1.098 32.909 31.823 -0.020 0.000 0.999 43 V HN 0.793 nan 8.190 nan 0.000 0.447 44 D N 3.726 123.888 120.400 -0.397 0.000 2.424 44 D HA 0.051 4.689 4.640 -0.002 0.000 0.244 44 D C 0.682 176.865 176.300 -0.195 0.000 1.134 44 D CA 0.375 54.212 54.000 -0.272 0.000 0.881 44 D CB 0.647 41.428 40.800 -0.031 0.000 1.191 44 D HN 0.545 nan 8.370 nan 0.000 0.445 45 N N 1.854 120.411 118.700 -0.238 0.000 2.282 45 N HA 0.213 4.951 4.740 -0.002 0.000 0.240 45 N C 1.445 176.876 175.510 -0.131 0.000 1.182 45 N CA 0.014 52.941 53.050 -0.204 0.000 0.874 45 N CB 0.459 38.676 38.487 -0.451 0.000 1.126 45 N HN 0.473 nan 8.380 nan 0.000 0.516 46 G N -0.037 108.714 108.800 -0.082 0.000 2.442 46 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.219 46 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.219 46 G C 1.510 176.382 174.900 -0.047 0.000 1.141 46 G CA 0.941 46.010 45.100 -0.052 0.000 0.763 46 G HN 0.409 nan 8.290 nan 0.000 0.554 47 A N 0.858 123.652 122.820 -0.043 0.000 1.883 47 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 47 A C 2.721 180.277 177.584 -0.048 0.000 1.186 47 A CA 2.320 54.335 52.037 -0.037 0.000 0.624 47 A CB -0.699 18.283 19.000 -0.030 0.000 0.822 47 A HN 0.323 nan 8.150 nan 0.000 0.444 48 S N -0.266 115.397 115.700 -0.061 0.000 2.382 48 S HA -0.223 4.246 4.470 -0.002 0.000 0.228 48 S C 2.030 176.588 174.600 -0.070 0.000 1.027 48 S CA 1.577 59.733 58.200 -0.074 0.000 0.991 48 S CB -0.370 62.771 63.200 -0.098 0.000 0.823 48 S HN 0.700 nan 8.310 nan 0.000 0.469 49 Q N 0.413 120.171 119.800 -0.070 0.000 2.226 49 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 49 Q C 2.340 178.319 176.000 -0.035 0.000 0.975 49 Q CA 1.582 57.353 55.803 -0.054 0.000 0.866 49 Q CB -0.465 28.240 28.738 -0.055 0.000 0.915 49 Q HN 0.781 nan 8.270 nan 0.000 0.440 50 T N -1.998 112.537 114.554 -0.032 0.000 3.085 50 T HA 0.094 4.442 4.350 -0.002 0.000 0.263 50 T C 0.733 175.423 174.700 -0.016 0.000 1.127 50 T CA -0.031 62.057 62.100 -0.020 0.000 1.103 50 T CB -0.079 68.778 68.868 -0.019 0.000 0.921 50 T HN 0.003 nan 8.240 nan 0.000 0.510 51 L N 1.715 122.921 121.223 -0.029 0.000 2.395 51 L HA 0.323 4.662 4.340 -0.002 0.000 0.269 51 L C 1.446 178.319 176.870 0.005 0.000 1.133 51 L CA -0.688 54.132 54.840 -0.034 0.000 0.812 51 L CB 1.090 43.096 42.059 -0.088 0.000 1.125 51 L HN 0.106 nan 8.230 nan 0.000 0.452 52 S N -0.393 115.343 115.700 0.061 0.000 2.436 52 S HA -0.013 4.456 4.470 -0.002 0.000 0.228 52 S C 0.040 174.763 174.600 0.205 0.000 1.014 52 S CA 0.540 58.819 58.200 0.132 0.000 0.950 52 S CB -0.209 63.095 63.200 0.174 0.000 0.784 52 S HN 0.864 nan 8.310 nan 0.000 0.504 53 H N -4.079 114.995 119.070 0.006 0.000 2.948 53 H HA 0.595 5.150 4.556 -0.003 0.000 0.315 53 H C 0.457 175.793 175.328 0.014 0.000 1.360 53 H CA -0.587 55.468 56.048 0.012 0.000 1.125 53 H CB 0.627 30.397 29.762 0.014 0.000 1.844 53 H HN 0.027 nan 8.280 nan 0.000 0.529 54 G N -0.775 107.987 108.800 -0.063 0.000 2.179 54 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.257 54 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.257 54 G C 1.037 175.885 174.900 -0.087 0.000 1.010 54 G CA 0.630 45.664 45.100 -0.110 0.000 0.736 54 G HN 1.302 nan 8.290 nan 0.000 0.513 55 A N -0.265 122.523 122.820 -0.053 0.000 1.933 55 A HA 0.301 4.619 4.320 -0.002 0.000 0.218 55 A C 2.693 180.244 177.584 -0.056 0.000 1.175 55 A CA 2.200 54.202 52.037 -0.059 0.000 0.628 55 A CB -0.698 18.270 19.000 -0.053 0.000 0.814 55 A HN 1.547 nan 8.150 nan 0.000 0.444 56 G N -0.315 108.498 108.800 0.021 0.000 2.430 56 G HA2 -0.058 3.900 3.960 -0.002 0.000 0.216 56 G HA3 -0.058 3.900 3.960 -0.002 0.000 0.216 56 G C 1.484 176.489 174.900 0.175 0.000 1.146 56 G CA 0.896 46.072 45.100 0.126 0.000 0.793 56 G HN 0.457 nan 8.290 nan 0.000 0.537 57 I N 0.820 121.447 120.570 0.095 0.000 2.179 57 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 57 I C 2.640 178.774 176.117 0.027 0.000 1.088 57 I CA 1.052 62.390 61.300 0.063 0.000 1.357 57 I CB -0.202 37.818 38.000 0.033 0.000 1.051 57 I HN 0.194 nan 8.210 nan 0.000 0.409 58 N N 1.055 119.749 118.700 -0.011 0.000 2.120 58 N HA -0.176 4.563 4.740 -0.002 0.000 0.188 58 N C 1.934 177.433 175.510 -0.018 0.000 1.024 58 N CA 1.504 54.539 53.050 -0.026 0.000 0.852 58 N CB 0.103 38.561 38.487 -0.049 0.000 1.003 58 N HN 0.348 nan 8.380 nan 0.000 0.424 59 A N 0.963 123.755 122.820 -0.047 0.000 1.898 59 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 59 A C 2.388 179.976 177.584 0.006 0.000 1.181 59 A CA 1.650 53.647 52.037 -0.067 0.000 0.620 59 A CB -0.825 17.922 19.000 -0.421 0.000 0.819 59 A HN 0.441 nan 8.150 nan 0.000 0.442 60 A N -0.621 122.285 122.820 0.144 0.000 1.908 60 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 60 A C 2.113 179.700 177.584 0.005 0.000 1.181 60 A CA 1.799 53.918 52.037 0.136 0.000 0.627 60 A CB -0.563 18.515 19.000 0.130 0.000 0.818 60 A HN 0.650 nan 8.150 nan 0.000 0.445 61 Q N -0.663 119.137 119.800 0.000 0.000 2.119 61 Q HA -0.082 4.256 4.340 -0.002 0.000 0.201 61 Q C 2.110 178.091 176.000 -0.032 0.000 0.972 61 Q CA 1.461 57.252 55.803 -0.020 0.000 0.847 61 Q CB -0.325 28.404 28.738 -0.013 0.000 0.903 61 Q HN 0.478 nan 8.270 nan 0.000 0.433 62 V N 1.103 120.999 119.914 -0.030 0.000 2.287 62 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 62 V C 2.148 178.187 176.094 -0.093 0.000 1.053 62 V CA 1.664 63.945 62.300 -0.032 0.000 1.027 62 V CB -0.508 31.335 31.823 0.033 0.000 0.646 62 V HN 0.382 nan 8.190 nan 0.000 0.447 63 L N -0.159 120.955 121.223 -0.181 0.000 2.083 63 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 63 L C 2.716 179.510 176.870 -0.127 0.000 1.083 63 L CA 1.507 56.209 54.840 -0.230 0.000 0.752 63 L CB -0.805 41.066 42.059 -0.312 0.000 0.899 63 L HN 0.381 nan 8.230 nan 0.000 0.433 64 A N 0.193 122.957 122.820 -0.093 0.000 1.933 64 A HA -0.211 4.107 4.320 -0.002 0.000 0.218 64 A C 2.298 179.854 177.584 -0.046 0.000 1.175 64 A CA 1.559 53.554 52.037 -0.071 0.000 0.628 64 A CB -0.318 18.646 19.000 -0.061 0.000 0.814 64 A HN 0.316 nan 8.150 nan 0.000 0.444 65 K N 0.386 120.762 120.400 -0.039 0.000 2.147 65 K HA -0.106 4.212 4.320 -0.002 0.000 0.205 65 K C 2.095 178.688 176.600 -0.010 0.000 1.049 65 K CA 1.502 57.777 56.287 -0.020 0.000 0.936 65 K CB -0.167 32.322 32.500 -0.018 0.000 0.722 65 K HN 0.652 nan 8.250 nan 0.000 0.446 66 S N -0.456 115.229 115.700 -0.025 0.000 2.562 66 S HA 0.066 4.535 4.470 -0.002 0.000 0.221 66 S C 1.334 175.949 174.600 0.025 0.000 0.975 66 S CA 0.416 58.609 58.200 -0.012 0.000 0.918 66 S CB 0.133 63.312 63.200 -0.036 0.000 0.772 66 S HN 0.416 nan 8.310 nan 0.000 0.531 67 G N 0.925 109.750 108.800 0.043 0.000 2.160 67 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.251 67 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.251 67 G C 0.243 175.218 174.900 0.124 0.000 1.008 67 G CA 0.004 45.192 45.100 0.146 0.000 0.724 67 G HN 1.309 nan 8.290 nan 0.000 0.514 68 A N -0.442 122.378 122.820 -0.000 0.000 2.462 68 A HA 0.664 4.983 4.320 -0.002 0.000 0.243 68 A C 1.542 179.086 177.584 -0.067 0.000 1.076 68 A CA 1.210 53.222 52.037 -0.041 0.000 0.773 68 A CB 0.775 19.707 19.000 -0.112 0.000 1.010 68 A HN 1.520 nan 8.150 nan 0.000 0.493 69 G N 0.563 109.327 108.800 -0.061 0.000 2.944 69 G HA2 0.429 4.387 3.960 -0.002 0.000 0.220 69 G HA3 0.429 4.387 3.960 -0.002 0.000 0.220 69 G C -0.073 174.754 174.900 -0.122 0.000 1.100 69 G CA 0.454 45.505 45.100 -0.082 0.000 0.780 69 G HN 0.697 nan 8.290 nan 0.000 0.539 70 V N 0.694 120.510 119.914 -0.164 0.000 2.789 70 V HA 0.614 4.733 4.120 -0.002 0.000 0.311 70 V C -1.322 174.617 176.094 -0.259 0.000 1.073 70 V CA -0.861 61.282 62.300 -0.262 0.000 0.921 70 V CB 2.321 33.875 31.823 -0.447 0.000 1.009 70 V HN 0.149 nan 8.190 nan 0.000 0.426 71 L N 5.168 126.232 121.223 -0.265 0.000 2.356 71 L HA 0.738 5.076 4.340 -0.002 0.000 0.277 71 L C -1.563 175.193 176.870 -0.190 0.000 0.996 71 L CA -0.206 54.507 54.840 -0.212 0.000 0.822 71 L CB 1.490 43.401 42.059 -0.246 0.000 1.256 71 L HN 0.455 nan 8.230 nan 0.000 0.413 72 L N 4.813 125.962 121.223 -0.122 0.000 2.307 72 L HA 0.824 5.162 4.340 -0.002 0.000 0.284 72 L C 0.264 177.143 176.870 0.016 0.000 1.023 72 L CA 0.042 54.834 54.840 -0.079 0.000 0.810 72 L CB 1.233 43.242 42.059 -0.084 0.000 1.231 72 L HN 0.843 nan 8.230 nan 0.000 0.423 73 T N 0.602 115.163 114.554 0.011 0.000 2.648 73 T HA 0.609 4.958 4.350 -0.002 0.000 0.304 73 T C 0.568 175.260 174.700 -0.013 0.000 1.312 73 T CA 0.232 62.367 62.100 0.059 0.000 1.023 73 T CB 1.104 70.054 68.868 0.137 0.000 1.612 73 T HN 0.586 nan 8.240 nan 0.000 0.487 74 G N -0.536 108.257 108.800 -0.012 0.000 2.664 74 G HA2 0.341 4.299 3.960 -0.002 0.000 0.216 74 G HA3 0.341 4.299 3.960 -0.002 0.000 0.216 74 G C -0.703 173.950 174.900 -0.411 0.000 1.243 74 G CA 0.432 45.397 45.100 -0.225 0.000 0.859 74 G HN 0.574 nan 8.290 nan 0.000 0.574 75 Y N -1.557 118.799 120.300 0.094 0.000 2.446 75 Y HA 0.642 5.190 4.550 -0.003 0.000 0.345 75 Y C -0.488 175.490 175.900 0.130 0.000 0.984 75 Y CA -0.958 57.194 58.100 0.088 0.000 1.058 75 Y CB 2.643 41.148 38.460 0.076 0.000 1.220 75 Y HN 0.161 nan 8.280 nan 0.000 0.455 76 V N 2.212 122.276 119.914 0.251 0.000 2.733 76 V HA 0.872 4.991 4.120 -0.002 0.000 0.306 76 V C -0.251 175.958 176.094 0.192 0.000 1.084 76 V CA -0.316 62.117 62.300 0.222 0.000 0.905 76 V CB 1.521 33.392 31.823 0.080 0.000 1.010 76 V HN 0.915 nan 8.190 nan 0.000 0.424 77 G N 5.567 114.487 108.800 0.200 0.000 2.588 77 G HA2 0.522 4.480 3.960 -0.002 0.000 0.281 77 G HA3 0.522 4.480 3.960 -0.002 0.000 0.281 77 G C -2.024 172.964 174.900 0.147 0.000 1.236 77 G CA -0.849 44.337 45.100 0.144 0.000 0.969 77 G HN 0.601 nan 8.290 nan 0.000 0.504 78 P HA -0.023 nan 4.420 nan 0.000 0.215 78 P C 1.709 179.097 177.300 0.147 0.000 1.157 78 P CA 1.401 64.563 63.100 0.104 0.000 0.863 78 P CB 0.225 31.961 31.700 0.061 0.000 0.787 79 K N -0.573 119.903 120.400 0.127 0.000 2.103 79 K HA 0.017 4.336 4.320 -0.002 0.000 0.204 79 K C 2.166 178.847 176.600 0.135 0.000 1.052 79 K CA 1.280 57.638 56.287 0.118 0.000 0.945 79 K CB -0.604 31.957 32.500 0.101 0.000 0.722 79 K HN 0.013 nan 8.250 nan 0.000 0.443 80 A N 1.231 124.157 122.820 0.177 0.000 1.877 80 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 80 A C 1.993 179.633 177.584 0.094 0.000 1.186 80 A CA 1.182 53.346 52.037 0.211 0.000 0.620 80 A CB -0.735 18.485 19.000 0.366 0.000 0.822 80 A HN 0.304 nan 8.150 nan 0.000 0.443 81 F N 0.575 120.511 119.950 -0.023 0.000 2.126 81 F HA -0.242 4.283 4.527 -0.003 0.000 0.299 81 F C 2.610 178.379 175.800 -0.050 0.000 1.096 81 F CA 2.350 60.306 58.000 -0.074 0.000 1.255 81 F CB -0.246 38.724 39.000 -0.050 0.000 0.997 81 F HN 0.427 nan 8.300 nan 0.000 0.479 82 Q N 0.175 120.062 119.800 0.145 0.000 2.084 82 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 82 Q C 2.277 178.255 176.000 -0.037 0.000 0.978 82 Q CA 1.589 57.428 55.803 0.061 0.000 0.844 82 Q CB -0.391 28.401 28.738 0.091 0.000 0.898 82 Q HN 0.472 nan 8.270 nan 0.000 0.426 83 A N 0.969 123.778 122.820 -0.019 0.000 1.902 83 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 83 A C 2.100 179.624 177.584 -0.100 0.000 1.181 83 A CA 1.314 53.333 52.037 -0.030 0.000 0.623 83 A CB -0.704 18.311 19.000 0.025 0.000 0.818 83 A HN 0.447 nan 8.150 nan 0.000 0.443 84 L N -0.904 120.205 121.223 -0.190 0.000 2.017 84 L HA -0.260 4.078 4.340 -0.002 0.000 0.208 84 L C 2.930 179.612 176.870 -0.312 0.000 1.073 84 L CA 1.662 56.326 54.840 -0.294 0.000 0.745 84 L CB -0.662 41.114 42.059 -0.470 0.000 0.894 84 L HN 0.468 nan 8.230 nan 0.000 0.432 85 Q N -0.240 119.334 119.800 -0.377 0.000 2.061 85 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 85 Q C 2.477 178.384 176.000 -0.154 0.000 0.984 85 Q CA 1.732 57.369 55.803 -0.276 0.000 0.846 85 Q CB -0.334 28.267 28.738 -0.227 0.000 0.902 85 Q HN 0.581 nan 8.270 nan 0.000 0.421 86 A N 1.192 123.943 122.820 -0.116 0.000 1.917 86 A HA -0.191 4.127 4.320 -0.002 0.000 0.219 86 A C 2.209 179.743 177.584 -0.082 0.000 1.182 86 A CA 1.836 53.828 52.037 -0.075 0.000 0.633 86 A CB -0.763 18.208 19.000 -0.049 0.000 0.819 86 A HN 0.425 nan 8.150 nan 0.000 0.448 87 A N -1.923 120.836 122.820 -0.101 0.000 2.239 87 A HA 0.381 4.700 4.320 -0.002 0.000 0.209 87 A C 1.835 179.351 177.584 -0.114 0.000 1.171 87 A CA 1.287 53.264 52.037 -0.100 0.000 0.768 87 A CB -1.079 17.861 19.000 -0.101 0.000 0.790 87 A HN 2.041 nan 8.150 nan 0.000 0.478 88 G N -1.006 107.721 108.800 -0.122 0.000 2.147 88 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.244 88 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.244 88 G C 0.000 174.819 174.900 -0.136 0.000 1.005 88 G CA 0.281 45.310 45.100 -0.118 0.000 0.713 88 G HN 0.494 nan 8.290 nan 0.000 0.515 89 I N 0.272 120.737 120.570 -0.175 0.000 2.331 89 I HA 0.353 4.522 4.170 -0.002 0.000 0.292 89 I C 0.434 176.417 176.117 -0.223 0.000 0.998 89 I CA -0.873 60.311 61.300 -0.194 0.000 1.267 89 I CB 1.312 39.180 38.000 -0.219 0.000 1.386 89 I HN -0.107 nan 8.210 nan 0.000 0.476 90 K N 4.624 124.920 120.400 -0.173 0.000 2.249 90 K HA 0.429 4.747 4.320 -0.002 0.000 0.280 90 K C -0.842 175.647 176.600 -0.186 0.000 1.033 90 K CA -0.201 55.998 56.287 -0.146 0.000 0.946 90 K CB 1.211 33.675 32.500 -0.061 0.000 1.005 90 K HN 0.290 nan 8.250 nan 0.000 0.469 91 V N 2.132 121.959 119.914 -0.146 0.000 2.448 91 V HA 0.572 4.691 4.120 -0.002 0.000 0.295 91 V C 0.277 176.352 176.094 -0.031 0.000 1.025 91 V CA -0.962 61.262 62.300 -0.127 0.000 0.859 91 V CB 1.794 33.553 31.823 -0.108 0.000 0.988 91 V HN 0.841 nan 8.190 nan 0.000 0.431 92 G N 3.511 112.270 108.800 -0.068 0.000 2.372 92 G HA2 0.665 4.624 3.960 -0.002 0.000 0.323 92 G HA3 0.665 4.624 3.960 -0.002 0.000 0.323 92 G C -0.897 173.989 174.900 -0.023 0.000 1.152 92 G CA -0.340 44.751 45.100 -0.016 0.000 0.906 92 G HN 0.611 nan 8.290 nan 0.000 0.460 93 Q N 0.301 120.092 119.800 -0.016 0.000 2.418 93 Q HA 0.392 4.730 4.340 -0.002 0.000 0.276 93 Q C -0.574 175.370 176.000 -0.093 0.000 1.081 93 Q CA -0.858 54.907 55.803 -0.064 0.000 0.864 93 Q CB 1.954 30.653 28.738 -0.064 0.000 1.384 93 Q HN 0.599 nan 8.270 nan 0.000 0.467 94 D N 0.294 120.578 120.400 -0.193 0.000 2.907 94 D HA -0.174 4.464 4.640 -0.002 0.000 0.226 94 D C -0.035 176.202 176.300 -0.107 0.000 1.141 94 D CA 0.646 54.527 54.000 -0.199 0.000 0.779 94 D CB -1.148 39.577 40.800 -0.125 0.000 1.095 94 D HN 0.438 nan 8.370 nan 0.000 0.430 95 L N 0.263 121.435 121.223 -0.084 0.000 2.653 95 L HA 0.040 4.379 4.340 -0.002 0.000 0.231 95 L C 1.401 178.266 176.870 -0.009 0.000 1.153 95 L CA -0.133 54.691 54.840 -0.025 0.000 0.933 95 L CB 0.012 42.071 42.059 -0.000 0.000 1.175 95 L HN 0.067 nan 8.230 nan 0.000 0.473 96 E N 0.997 121.182 120.200 -0.024 0.000 2.413 96 E HA 0.124 4.472 4.350 -0.002 0.000 0.263 96 E C 0.902 177.517 176.600 0.024 0.000 1.015 96 E CA 0.733 57.143 56.400 0.017 0.000 0.916 96 E CB 1.048 30.775 29.700 0.045 0.000 0.947 96 E HN 0.220 nan 8.360 nan 0.000 0.440 97 G N 2.413 111.233 108.800 0.033 0.000 2.213 97 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.226 97 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.226 97 G C 0.135 175.051 174.900 0.027 0.000 0.992 97 G CA 0.133 45.251 45.100 0.030 0.000 0.632 97 G HN 0.448 nan 8.290 nan 0.000 0.511 98 L N 1.972 123.212 121.223 0.028 0.000 2.360 98 L HA 0.606 4.945 4.340 -0.002 0.000 0.271 98 L C 1.511 178.400 176.870 0.032 0.000 1.057 98 L CA -0.317 54.540 54.840 0.029 0.000 0.803 98 L CB 1.442 43.520 42.059 0.032 0.000 1.207 98 L HN 0.374 nan 8.230 nan 0.000 0.445 99 T N -1.514 113.058 114.554 0.031 0.000 2.828 99 T HA 0.157 4.506 4.350 -0.002 0.000 0.290 99 T C 1.243 175.968 174.700 0.042 0.000 1.019 99 T CA -0.821 61.299 62.100 0.033 0.000 1.031 99 T CB 1.282 70.167 68.868 0.028 0.000 1.001 99 T HN 0.258 nan 8.240 nan 0.000 0.531 100 V N 1.373 121.315 119.914 0.046 0.000 2.287 100 V HA -0.142 3.977 4.120 -0.002 0.000 0.248 100 V C 3.036 179.163 176.094 0.056 0.000 1.053 100 V CA 2.199 64.533 62.300 0.057 0.000 1.027 100 V CB -0.988 30.876 31.823 0.069 0.000 0.646 100 V HN 0.931 nan 8.190 nan 0.000 0.447 101 R N -0.333 120.195 120.500 0.048 0.000 2.091 101 R HA -0.225 4.113 4.340 -0.002 0.000 0.238 101 R C 2.397 178.727 176.300 0.050 0.000 1.136 101 R CA 2.002 58.130 56.100 0.047 0.000 0.959 101 R CB -0.182 30.140 30.300 0.037 0.000 0.856 101 R HN 0.613 nan 8.270 nan 0.000 0.437 102 Q N -0.679 119.147 119.800 0.044 0.000 2.119 102 Q HA -0.078 4.260 4.340 -0.002 0.000 0.201 102 Q C 2.077 178.112 176.000 0.057 0.000 0.972 102 Q CA 1.451 57.280 55.803 0.044 0.000 0.847 102 Q CB -0.022 28.738 28.738 0.035 0.000 0.903 102 Q HN 0.410 nan 8.270 nan 0.000 0.433 103 A N 0.247 123.104 122.820 0.061 0.000 1.898 103 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 103 A C 2.303 179.956 177.584 0.115 0.000 1.181 103 A CA 1.158 53.240 52.037 0.075 0.000 0.620 103 A CB -0.600 18.435 19.000 0.058 0.000 0.819 103 A HN 0.203 nan 8.150 nan 0.000 0.442 104 V N -0.235 119.744 119.914 0.107 0.000 2.307 104 V HA -0.273 3.846 4.120 -0.002 0.000 0.245 104 V C 2.746 178.942 176.094 0.170 0.000 1.045 104 V CA 2.359 64.750 62.300 0.152 0.000 1.024 104 V CB -0.711 31.178 31.823 0.110 0.000 0.651 104 V HN 0.687 nan 8.190 nan 0.000 0.449 105 Q N 0.330 120.192 119.800 0.103 0.000 2.061 105 Q HA -0.194 4.144 4.340 -0.002 0.000 0.204 105 Q C 2.343 178.379 176.000 0.061 0.000 0.984 105 Q CA 1.878 57.723 55.803 0.070 0.000 0.846 105 Q CB -0.283 28.483 28.738 0.046 0.000 0.902 105 Q HN 0.496 nan 8.270 nan 0.000 0.421 106 R N -0.874 119.671 120.500 0.074 0.000 2.081 106 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 106 R C 2.248 178.592 176.300 0.074 0.000 1.131 106 R CA 1.332 57.468 56.100 0.061 0.000 0.960 106 R CB -0.678 29.661 30.300 0.065 0.000 0.856 106 R HN 0.349 nan 8.270 nan 0.000 0.436 107 F N 1.987 121.940 119.950 0.006 0.000 2.069 107 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 107 F C 2.022 177.824 175.800 0.004 0.000 1.113 107 F CA 1.458 59.460 58.000 0.004 0.000 1.214 107 F CB -0.461 38.543 39.000 0.006 0.000 0.978 107 F HN -0.128 nan 8.300 nan 0.000 0.474 108 L N 0.008 121.124 121.223 -0.179 0.000 2.127 108 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 108 L C 1.504 178.242 176.870 -0.219 0.000 1.089 108 L CA 1.388 56.074 54.840 -0.256 0.000 0.757 108 L CB -0.845 41.191 42.059 -0.037 0.000 0.899 108 L HN 0.091 nan 8.230 nan 0.000 0.434 109 D N 0.125 120.445 120.400 -0.134 0.000 2.363 109 D HA 0.057 4.696 4.640 -0.002 0.000 0.226 109 D C 1.579 177.809 176.300 -0.117 0.000 1.020 109 D CA 0.943 54.886 54.000 -0.096 0.000 0.892 109 D CB 0.207 40.981 40.800 -0.044 0.000 0.900 109 D HN 0.378 nan 8.370 nan 0.000 0.531 110 G N 1.015 109.700 108.800 -0.192 0.000 2.143 110 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.248 110 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.248 110 G C 0.875 175.725 174.900 -0.082 0.000 0.991 110 G CA -0.041 44.963 45.100 -0.161 0.000 0.689 110 G HN 0.267 nan 8.290 nan 0.000 0.522 111 Q N -0.731 119.038 119.800 -0.051 0.000 2.280 111 Q HA 0.304 4.643 4.340 -0.002 0.000 0.201 111 Q C 0.658 176.674 176.000 0.027 0.000 0.890 111 Q CA 0.369 56.167 55.803 -0.008 0.000 0.947 111 Q CB 1.137 29.876 28.738 0.001 0.000 1.081 111 Q HN 0.522 nan 8.270 nan 0.000 0.502 112 V N 3.129 123.076 119.914 0.056 0.000 2.304 112 V HA 0.283 4.402 4.120 -0.002 0.000 0.278 112 V C -2.319 173.847 176.094 0.120 0.000 1.018 112 V CA -1.858 60.514 62.300 0.119 0.000 0.814 112 V CB 1.300 33.267 31.823 0.241 0.000 1.021 112 V HN 0.004 nan 8.190 nan 0.000 0.440 113 P HA 0.165 nan 4.420 nan 0.000 0.268 113 P C 0.048 177.400 177.300 0.086 0.000 1.204 113 P CA -0.192 62.947 63.100 0.064 0.000 0.768 113 P CB 0.411 32.134 31.700 0.037 0.000 0.842 114 M N 1.661 121.318 119.600 0.095 0.000 2.219 114 M HA 0.474 4.953 4.480 -0.002 0.000 0.353 114 M C -0.082 176.272 176.300 0.091 0.000 1.304 114 M CA -0.238 55.120 55.300 0.098 0.000 1.115 114 M CB 0.581 33.238 32.600 0.095 0.000 1.664 114 M HN 0.237 nan 8.290 nan 0.000 0.459 115 A N 3.577 126.467 122.820 0.118 0.000 2.371 115 A HA 0.607 4.926 4.320 -0.002 0.000 0.257 115 A C 0.904 178.606 177.584 0.196 0.000 1.089 115 A CA -0.065 52.047 52.037 0.124 0.000 0.794 115 A CB 0.405 19.493 19.000 0.148 0.000 1.029 115 A HN 1.143 nan 8.150 nan 0.000 0.488 116 A N 1.647 124.497 122.820 0.050 0.000 2.115 116 A HA 0.549 4.867 4.320 -0.002 0.000 0.211 116 A C 1.050 178.532 177.584 -0.171 0.000 1.169 116 A CA 1.147 53.211 52.037 0.044 0.000 0.787 116 A CB -0.173 18.827 19.000 0.000 0.000 0.858 116 A HN 1.851 nan 8.150 nan 0.000 0.474 117 G N -1.108 107.336 108.800 -0.592 0.000 2.645 117 G HA2 0.529 4.488 3.960 -0.002 0.000 0.292 117 G HA3 0.529 4.488 3.960 -0.002 0.000 0.292 117 G C -3.432 170.724 174.900 -1.240 0.000 1.415 117 G CA -1.061 43.365 45.100 -1.122 0.000 0.785 117 G HN -0.072 nan 8.290 nan 0.000 0.483 118 P HA 0.154 nan 4.420 nan 0.000 0.269 118 P C -0.389 176.793 177.300 -0.197 0.000 1.215 118 P CA -0.197 62.658 63.100 -0.408 0.000 0.780 118 P CB 0.873 32.476 31.700 -0.163 0.000 0.898 119 N N 0.621 119.294 118.700 -0.044 0.000 2.282 119 N HA 0.083 4.821 4.740 -0.002 0.000 0.240 119 N C 0.100 175.695 175.510 0.140 0.000 1.182 119 N CA -0.210 52.862 53.050 0.037 0.000 0.874 119 N CB 0.453 38.969 38.487 0.048 0.000 1.126 119 N HN 0.392 nan 8.380 nan 0.000 0.516 120 K N 0.000 120.460 120.400 0.100 0.000 2.780 120 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 120 K CA 0.000 56.335 56.287 0.081 0.000 0.838 120 K CB 0.000 32.564 32.500 0.107 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543