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 3nrd_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTFTLDERLE RDGIPIGTLG LCQXRLXNDR RWPWLILVPQ RADIKEVFEL DATA SEQUENCE TPLDQAXLTF ETNLVAAGLK KATGAEKINI GALGNIVRQL HVHVIARREG DATA SEQUENCE DPNWPGPVWG FGKAEPWPEE EHRTFAARIX ENL 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 0.000 174.751 174.700 0.085 0.000 1.109 2 T CA 0.000 62.146 62.100 0.076 0.000 1.349 2 T CB 0.000 68.932 68.868 0.107 0.000 0.612 3 T N 2.128 116.728 114.554 0.076 0.000 3.148 3 T HA 0.219 4.570 4.350 0.002 0.000 0.253 3 T C 0.850 175.588 174.700 0.064 0.000 1.134 3 T CA -0.216 61.914 62.100 0.050 0.000 1.051 3 T CB -0.575 68.310 68.868 0.029 0.000 0.959 3 T HN 0.554 nan 8.240 nan 0.000 0.525 4 F N 4.644 124.591 119.950 -0.006 0.000 2.579 4 F HA 0.250 4.778 4.527 0.002 0.000 0.397 4 F C 0.422 176.217 175.800 -0.010 0.000 1.027 4 F CA 0.266 58.262 58.000 -0.008 0.000 1.217 4 F CB 0.090 39.086 39.000 -0.006 0.000 0.986 4 F HN 0.319 nan 8.300 nan 0.000 0.551 5 T N 5.721 119.706 114.554 -0.949 0.000 2.916 5 T HA 0.485 4.836 4.350 0.002 0.000 0.298 5 T C -0.838 173.237 174.700 -1.042 0.000 1.031 5 T CA -1.130 60.454 62.100 -0.860 0.000 0.993 5 T CB 1.424 70.071 68.868 -0.368 0.000 1.045 5 T HN 0.713 nan 8.240 nan 0.000 0.454 6 L N 3.146 123.910 121.223 -0.766 0.000 2.455 6 L HA 0.248 4.589 4.340 0.002 0.000 0.272 6 L C 0.649 177.374 176.870 -0.241 0.000 1.174 6 L CA 0.234 54.839 54.840 -0.390 0.000 0.869 6 L CB 0.057 42.027 42.059 -0.149 0.000 1.130 6 L HN 0.841 nan 8.230 nan 0.000 0.474 7 D N 3.940 124.240 120.400 -0.167 0.000 2.583 7 D HA -0.119 4.522 4.640 0.002 0.000 0.232 7 D C 1.032 177.268 176.300 -0.106 0.000 1.128 7 D CA 0.650 54.578 54.000 -0.120 0.000 0.859 7 D CB 0.861 41.603 40.800 -0.097 0.000 1.169 7 D HN 0.828 nan 8.370 nan 0.000 0.481 8 E N 4.141 124.288 120.200 -0.088 0.000 2.171 8 E HA -0.275 4.076 4.350 0.002 0.000 0.197 8 E C 1.435 177.996 176.600 -0.064 0.000 0.997 8 E CA 0.989 57.346 56.400 -0.071 0.000 0.810 8 E CB -0.061 29.606 29.700 -0.055 0.000 0.738 8 E HN 0.478 nan 8.360 nan 0.000 0.467 9 R N 0.499 120.960 120.500 -0.065 0.000 2.075 9 R HA 0.029 4.370 4.340 0.002 0.000 0.232 9 R C 2.617 178.867 176.300 -0.084 0.000 1.126 9 R CA 1.359 57.422 56.100 -0.061 0.000 0.963 9 R CB -0.298 29.973 30.300 -0.047 0.000 0.858 9 R HN 0.227 nan 8.270 nan 0.000 0.435 10 L N 0.385 121.536 121.223 -0.121 0.000 2.141 10 L HA -0.130 4.211 4.340 0.002 0.000 0.209 10 L C 2.500 179.311 176.870 -0.097 0.000 1.094 10 L CA 1.216 55.971 54.840 -0.143 0.000 0.763 10 L CB -0.423 41.522 42.059 -0.189 0.000 0.908 10 L HN 0.289 nan 8.230 nan 0.000 0.437 11 E N 0.621 120.772 120.200 -0.082 0.000 2.051 11 E HA -0.272 4.079 4.350 0.002 0.000 0.192 11 E C 2.371 178.935 176.600 -0.060 0.000 0.991 11 E CA 1.225 57.586 56.400 -0.065 0.000 0.799 11 E CB 0.093 29.755 29.700 -0.064 0.000 0.748 11 E HN 0.282 nan 8.360 nan 0.000 0.449 12 R N 0.190 120.656 120.500 -0.057 0.000 2.075 12 R HA -0.121 4.219 4.340 0.002 0.000 0.232 12 R C 1.314 177.583 176.300 -0.053 0.000 1.126 12 R CA 1.871 57.943 56.100 -0.047 0.000 0.963 12 R CB 0.113 30.391 30.300 -0.037 0.000 0.858 12 R HN 0.114 nan 8.270 nan 0.000 0.435 13 D N -0.659 119.703 120.400 -0.065 0.000 2.333 13 D HA 0.076 4.717 4.640 0.002 0.000 0.208 13 D C 0.337 176.574 176.300 -0.104 0.000 0.984 13 D CA 0.790 54.745 54.000 -0.076 0.000 0.873 13 D CB 0.542 41.293 40.800 -0.081 0.000 0.935 13 D HN 0.343 nan 8.370 nan 0.000 0.521 14 G N 0.224 108.962 108.800 -0.104 0.000 2.416 14 G HA2 0.587 4.548 3.960 0.002 0.000 0.329 14 G HA3 0.587 4.548 3.960 0.002 0.000 0.329 14 G C -0.568 174.263 174.900 -0.115 0.000 1.173 14 G CA -0.576 44.457 45.100 -0.113 0.000 0.929 14 G HN -0.005 nan 8.290 nan 0.000 0.475 15 I N 3.364 123.842 120.570 -0.154 0.000 2.315 15 I HA 0.263 4.434 4.170 0.002 0.000 0.291 15 I C -1.871 174.172 176.117 -0.123 0.000 1.006 15 I CA -2.190 58.994 61.300 -0.193 0.000 1.265 15 I CB 2.271 40.033 38.000 -0.396 0.000 1.387 15 I HN 0.236 nan 8.210 nan 0.000 0.475 16 P HA 0.066 nan 4.420 nan 0.000 0.271 16 P C 0.392 177.673 177.300 -0.032 0.000 1.216 16 P CA 0.222 63.299 63.100 -0.037 0.000 0.771 16 P CB 0.959 32.648 31.700 -0.017 0.000 0.864 17 I N -0.245 120.313 120.570 -0.020 0.000 4.288 17 I HA 0.533 4.704 4.170 0.002 0.000 0.331 17 I C 0.514 176.625 176.117 -0.009 0.000 1.322 17 I CA -0.181 61.110 61.300 -0.016 0.000 1.149 17 I CB 0.649 38.637 38.000 -0.020 0.000 1.112 17 I HN 0.453 nan 8.210 nan 0.000 0.403 18 G N 0.723 109.523 108.800 -0.001 0.000 2.341 18 G HA2 0.360 4.321 3.960 0.002 0.000 0.293 18 G HA3 0.360 4.321 3.960 0.002 0.000 0.293 18 G C -1.372 173.533 174.900 0.009 0.000 1.298 18 G CA -0.363 44.738 45.100 0.002 0.000 0.868 18 G HN 0.011 nan 8.290 nan 0.000 0.540 19 T N 0.568 115.127 114.554 0.009 0.000 2.893 19 T HA 0.693 5.044 4.350 0.002 0.000 0.293 19 T C 0.547 175.254 174.700 0.012 0.000 1.027 19 T CA -0.444 61.662 62.100 0.011 0.000 0.988 19 T CB 1.721 70.597 68.868 0.013 0.000 1.043 19 T HN 0.530 nan 8.240 nan 0.000 0.461 20 L N 0.755 121.985 121.223 0.013 0.000 2.793 20 L HA 0.608 4.949 4.340 0.002 0.000 0.188 20 L C 2.178 179.064 176.870 0.026 0.000 1.949 20 L CA -0.559 54.297 54.840 0.027 0.000 2.556 20 L CB -0.191 41.889 42.059 0.035 0.000 2.898 20 L HN 0.812 nan 8.230 nan 0.000 0.621 21 G N -0.473 108.352 108.800 0.042 0.000 2.473 21 G HA2 -0.104 3.857 3.960 0.002 0.000 0.212 21 G HA3 -0.104 3.857 3.960 0.002 0.000 0.212 21 G C 1.144 176.039 174.900 -0.008 0.000 1.211 21 G CA 0.568 45.681 45.100 0.022 0.000 0.813 21 G HN 0.295 nan 8.290 nan 0.000 0.541 22 L N 0.184 121.404 121.223 -0.006 0.000 2.127 22 L HA 0.357 4.698 4.340 0.002 0.000 0.203 22 L C 0.707 177.522 176.870 -0.091 0.000 1.080 22 L CA 0.337 55.147 54.840 -0.049 0.000 0.768 22 L CB -0.039 42.003 42.059 -0.028 0.000 0.924 22 L HN 0.160 nan 8.230 nan 0.000 0.444 23 C N 0.530 119.800 119.300 -0.050 0.000 2.341 23 C HA 0.475 4.936 4.460 0.002 0.000 0.338 23 C C 0.591 175.560 174.990 -0.035 0.000 1.257 23 C CA -1.014 57.968 59.018 -0.060 0.000 1.883 23 C CB 0.902 28.631 27.740 -0.020 0.000 2.334 23 C HN 0.457 nan 8.230 nan 0.000 0.524 30 D N 0.587 121.117 120.400 0.217 0.000 2.319 30 D HA 0.191 4.832 4.640 0.002 0.000 0.237 30 D C 0.874 177.171 176.300 -0.005 0.000 1.353 30 D CA -0.295 53.762 54.000 0.096 0.000 0.992 30 D CB 0.897 41.828 40.800 0.219 0.000 1.368 30 D HN 0.449 nan 8.370 nan 0.000 0.564 31 R N 2.593 122.742 120.500 -0.585 0.000 2.316 31 R HA 0.083 4.424 4.340 0.002 0.000 0.202 31 R C 1.167 177.109 176.300 -0.597 0.000 1.029 31 R CA 0.204 55.639 56.100 -1.107 0.000 1.018 31 R CB 0.056 29.411 30.300 -1.575 0.000 0.888 31 R HN 0.181 nan 8.270 nan 0.000 0.471 32 R N 0.222 120.444 120.500 -0.464 0.000 2.127 32 R HA -0.047 4.294 4.340 0.002 0.000 0.238 32 R C 0.079 175.915 176.300 -0.774 0.000 1.134 32 R CA 1.323 56.978 56.100 -0.742 0.000 0.975 32 R CB 0.048 29.621 30.300 -1.212 0.000 0.865 32 R HN 0.296 nan 8.270 nan 0.000 0.447 33 W N -0.117 121.204 121.300 0.036 0.000 3.129 33 W HA 0.305 4.965 4.660 0.001 0.000 0.333 33 W C -2.689 173.926 176.519 0.160 0.000 1.141 33 W CA -2.914 54.463 57.345 0.053 0.000 1.224 33 W CB 0.791 30.255 29.460 0.008 0.000 1.393 33 W HN -0.273 nan 8.180 nan 0.000 0.499 34 P HA -0.074 nan 4.420 nan 0.000 0.264 34 P C -0.537 177.048 177.300 0.475 0.000 1.229 34 P CA 0.902 64.193 63.100 0.318 0.000 0.780 34 P CB 0.145 31.997 31.700 0.253 0.000 0.808 35 W N 6.887 128.358 121.300 0.286 0.000 2.687 35 W HA 0.405 5.065 4.660 0.001 0.000 0.328 35 W C -2.175 174.496 176.519 0.254 0.000 1.012 35 W CA -1.050 56.453 57.345 0.263 0.000 1.262 35 W CB 0.748 30.377 29.460 0.282 0.000 1.331 35 W HN 0.146 nan 8.180 nan 0.000 0.433 36 L N 7.544 129.130 121.223 0.605 0.000 2.334 36 L HA 0.631 4.972 4.340 0.002 0.000 0.272 36 L C 0.351 177.461 176.870 0.400 0.000 1.020 36 L CA -1.406 53.661 54.840 0.379 0.000 0.812 36 L CB 1.812 44.037 42.059 0.276 0.000 1.264 36 L HN 0.426 nan 8.230 nan 0.000 0.439 37 I N -0.176 120.527 120.570 0.221 0.000 2.545 37 I HA 0.547 4.718 4.170 0.002 0.000 0.292 37 I C -1.393 174.790 176.117 0.109 0.000 1.040 37 I CA -0.880 60.522 61.300 0.171 0.000 1.068 37 I CB 2.010 40.086 38.000 0.125 0.000 1.251 37 I HN 0.254 nan 8.210 nan 0.000 0.424 38 L N 6.621 127.900 121.223 0.093 0.000 2.296 38 L HA 0.543 4.884 4.340 0.002 0.000 0.286 38 L C -0.341 176.565 176.870 0.060 0.000 1.023 38 L CA -0.529 54.348 54.840 0.060 0.000 0.812 38 L CB 1.830 43.917 42.059 0.046 0.000 1.223 38 L HN 0.471 nan 8.230 nan 0.000 0.421 39 V N 5.209 125.150 119.914 0.045 0.000 2.304 39 V HA 0.383 4.504 4.120 0.002 0.000 0.278 39 V C -2.186 173.852 176.094 -0.095 0.000 1.018 39 V CA -1.812 60.517 62.300 0.049 0.000 0.814 39 V CB 1.238 33.142 31.823 0.136 0.000 1.021 39 V HN 0.576 nan 8.190 nan 0.000 0.440 40 P HA 0.108 nan 4.420 nan 0.000 0.265 40 P C -0.334 176.627 177.300 -0.565 0.000 1.193 40 P CA 0.108 63.072 63.100 -0.227 0.000 0.765 40 P CB 0.371 31.993 31.700 -0.130 0.000 0.823 41 Q N 2.910 122.293 119.800 -0.695 0.000 3.150 41 Q HA 0.224 4.565 4.340 0.002 0.000 0.297 41 Q C -0.107 175.499 176.000 -0.657 0.000 1.382 41 Q CA -0.144 54.875 55.803 -1.306 0.000 1.059 41 Q CB 0.202 28.508 28.738 -0.720 0.000 1.559 41 Q HN 0.176 nan 8.270 nan 0.000 0.548 42 R N 0.458 120.684 120.500 -0.458 0.000 2.628 42 R HA 0.516 4.857 4.340 0.002 0.000 0.288 42 R C -0.717 175.670 176.300 0.145 0.000 0.980 42 R CA -0.818 55.237 56.100 -0.075 0.000 0.891 42 R CB 1.536 31.796 30.300 -0.066 0.000 1.188 42 R HN 0.359 nan 8.270 nan 0.000 0.450 43 A N 2.025 124.952 122.820 0.178 0.000 2.520 43 A HA 0.169 4.490 4.320 0.002 0.000 0.245 43 A C -0.081 177.568 177.584 0.108 0.000 1.072 43 A CA 0.302 52.445 52.037 0.177 0.000 0.761 43 A CB -0.060 19.002 19.000 0.104 0.000 1.004 43 A HN 0.817 nan 8.150 nan 0.000 0.499 44 D N -0.068 120.392 120.400 0.099 0.000 2.723 44 D HA -0.138 4.503 4.640 0.002 0.000 0.236 44 D C -0.344 175.974 176.300 0.030 0.000 1.138 44 D CA 1.024 55.053 54.000 0.049 0.000 0.676 44 D CB -1.202 39.616 40.800 0.030 0.000 1.069 44 D HN 0.374 nan 8.370 nan 0.000 0.430 45 I N 0.449 121.042 120.570 0.039 0.000 2.359 45 I HA 0.158 4.329 4.170 0.002 0.000 0.294 45 I C 1.467 177.572 176.117 -0.019 0.000 0.987 45 I CA -0.327 60.969 61.300 -0.008 0.000 1.225 45 I CB 1.850 39.841 38.000 -0.015 0.000 1.366 45 I HN -0.199 nan 8.210 nan 0.000 0.466 46 K N 3.274 123.629 120.400 -0.076 0.000 2.380 46 K HA 0.256 4.577 4.320 0.002 0.000 0.200 46 K C 0.218 176.720 176.600 -0.163 0.000 1.201 46 K CA 0.337 56.575 56.287 -0.082 0.000 0.916 46 K CB 0.722 33.181 32.500 -0.068 0.000 1.187 46 K HN 0.458 nan 8.250 nan 0.000 0.498 47 E N 1.818 121.830 120.200 -0.313 0.000 2.202 47 E HA 0.093 4.444 4.350 0.002 0.000 0.272 47 E C 1.364 177.677 176.600 -0.479 0.000 0.951 47 E CA -0.200 55.883 56.400 -0.528 0.000 0.813 47 E CB 2.283 31.269 29.700 -1.191 0.000 1.151 47 E HN -0.118 nan 8.360 nan 0.000 0.398 48 V N 0.371 120.091 119.914 -0.322 0.000 2.380 48 V HA -0.291 3.830 4.120 0.002 0.000 0.251 48 V C 1.762 177.793 176.094 -0.104 0.000 1.063 48 V CA 2.004 64.219 62.300 -0.142 0.000 1.055 48 V CB -1.135 30.677 31.823 -0.019 0.000 0.657 48 V HN 0.664 nan 8.190 nan 0.000 0.455 49 F N 1.203 121.150 119.950 -0.006 0.000 2.802 49 F HA 0.334 4.862 4.527 0.001 0.000 0.300 49 F C 1.872 177.671 175.800 -0.001 0.000 1.168 49 F CA 0.665 58.663 58.000 -0.003 0.000 1.433 49 F CB -1.088 37.909 39.000 -0.005 0.000 1.115 49 F HN 0.195 nan 8.300 nan 0.000 0.582 50 E N 1.013 121.087 120.200 -0.211 0.000 2.385 50 E HA 0.119 4.469 4.350 0.002 0.000 0.194 50 E C 0.772 177.350 176.600 -0.037 0.000 1.013 50 E CA -0.137 56.207 56.400 -0.093 0.000 0.866 50 E CB 0.119 29.714 29.700 -0.175 0.000 0.832 50 E HN 0.417 nan 8.360 nan 0.000 0.500 51 L N 1.937 123.136 121.223 -0.041 0.000 2.482 51 L HA 0.017 4.358 4.340 0.002 0.000 0.273 51 L C 1.063 177.941 176.870 0.012 0.000 1.228 51 L CA -0.239 54.592 54.840 -0.016 0.000 0.827 51 L CB 0.137 42.185 42.059 -0.018 0.000 1.099 51 L HN 0.110 nan 8.230 nan 0.000 0.494 52 T N -1.026 113.533 114.554 0.008 0.000 2.903 52 T HA 0.070 4.421 4.350 0.002 0.000 0.314 52 T C -1.870 172.841 174.700 0.019 0.000 1.078 52 T CA -1.272 60.836 62.100 0.015 0.000 1.114 52 T CB 0.786 69.657 68.868 0.006 0.000 0.987 52 T HN 0.384 nan 8.240 nan 0.000 0.548 53 P HA -0.011 nan 4.420 nan 0.000 0.216 53 P C 1.787 179.095 177.300 0.014 0.000 1.150 53 P CA 0.844 63.959 63.100 0.023 0.000 0.837 53 P CB -0.086 31.627 31.700 0.021 0.000 0.786 54 L N -0.589 120.636 121.223 0.005 0.000 2.042 54 L HA -0.208 4.133 4.340 0.002 0.000 0.210 54 L C 1.937 178.805 176.870 -0.003 0.000 1.076 54 L CA 1.559 56.397 54.840 -0.004 0.000 0.749 54 L CB -0.972 41.080 42.059 -0.012 0.000 0.893 54 L HN -0.006 nan 8.230 nan 0.000 0.432 55 D N -0.520 119.879 120.400 -0.002 0.000 2.178 55 D HA -0.163 4.477 4.640 0.002 0.000 0.202 55 D C 2.306 178.612 176.300 0.010 0.000 0.974 55 D CA 0.892 54.890 54.000 -0.003 0.000 0.841 55 D CB -0.075 40.716 40.800 -0.016 0.000 0.953 55 D HN 0.406 nan 8.370 nan 0.000 0.478 56 Q N 0.605 120.416 119.800 0.017 0.000 2.050 56 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 56 Q C 1.169 177.193 176.000 0.041 0.000 0.980 56 Q CA 1.027 56.848 55.803 0.030 0.000 0.840 56 Q CB -0.076 28.687 28.738 0.041 0.000 0.898 56 Q HN 0.172 nan 8.270 nan 0.000 0.424 60 T N 0.200 114.804 114.554 0.083 0.000 2.746 60 T HA -0.120 4.231 4.350 0.002 0.000 0.267 60 T C 1.505 176.261 174.700 0.094 0.000 1.039 60 T CA 2.232 64.378 62.100 0.077 0.000 1.142 60 T CB -0.418 68.499 68.868 0.081 0.000 0.866 60 T HN 0.334 nan 8.240 nan 0.000 0.444 61 F N 2.070 122.025 119.950 0.008 0.000 2.095 61 F HA -0.116 4.412 4.527 0.001 0.000 0.298 61 F C 2.271 178.077 175.800 0.009 0.000 1.104 61 F CA 1.525 59.530 58.000 0.007 0.000 1.232 61 F CB -0.276 38.725 39.000 0.003 0.000 0.987 61 F HN 0.183 nan 8.300 nan 0.000 0.475 62 E N -0.625 119.574 120.200 -0.002 0.000 2.047 62 E HA -0.159 4.192 4.350 0.002 0.000 0.191 62 E C 2.143 178.681 176.600 -0.104 0.000 0.987 62 E CA 1.717 58.061 56.400 -0.093 0.000 0.799 62 E CB -0.400 29.330 29.700 0.052 0.000 0.752 62 E HN 0.375 nan 8.360 nan 0.000 0.449 63 T N 1.565 116.096 114.554 -0.037 0.000 2.720 63 T HA -0.135 4.215 4.350 0.002 0.000 0.268 63 T C 1.578 176.251 174.700 -0.044 0.000 1.037 63 T CA 1.365 63.456 62.100 -0.015 0.000 1.144 63 T CB -0.206 68.671 68.868 0.016 0.000 0.864 63 T HN 0.084 nan 8.240 nan 0.000 0.444 64 N N 0.962 119.612 118.700 -0.084 0.000 2.171 64 N HA 0.041 4.781 4.740 0.002 0.000 0.184 64 N C 1.763 177.187 175.510 -0.143 0.000 1.021 64 N CA 0.485 53.481 53.050 -0.090 0.000 0.854 64 N CB -0.749 37.695 38.487 -0.070 0.000 0.994 64 N HN 0.212 nan 8.380 nan 0.000 0.426 65 L N 1.013 122.067 121.223 -0.281 0.000 1.997 65 L HA -0.175 4.165 4.340 0.002 0.000 0.216 65 L C 1.984 178.769 176.870 -0.141 0.000 1.074 65 L CA 1.471 56.142 54.840 -0.282 0.000 0.763 65 L CB -0.536 41.248 42.059 -0.459 0.000 0.890 65 L HN -0.068 nan 8.230 nan 0.000 0.434 66 V N -0.212 119.639 119.914 -0.104 0.000 2.407 66 V HA -0.274 3.847 4.120 0.002 0.000 0.248 66 V C 2.736 178.831 176.094 0.001 0.000 1.055 66 V CA 1.561 63.840 62.300 -0.034 0.000 1.049 66 V CB -1.267 30.556 31.823 -0.000 0.000 0.662 66 V HN 0.633 nan 8.190 nan 0.000 0.455 67 A N 0.116 122.936 122.820 0.000 0.000 1.902 67 A HA -0.132 4.189 4.320 0.002 0.000 0.217 67 A C 2.438 180.032 177.584 0.017 0.000 1.181 67 A CA 2.158 54.210 52.037 0.025 0.000 0.623 67 A CB -0.797 18.216 19.000 0.022 0.000 0.818 67 A HN 0.562 nan 8.150 nan 0.000 0.443 68 A N -0.513 122.300 122.820 -0.011 0.000 1.877 68 A HA 0.135 4.456 4.320 0.002 0.000 0.216 68 A C 2.442 180.022 177.584 -0.006 0.000 1.186 68 A CA 1.945 53.975 52.037 -0.011 0.000 0.620 68 A CB -1.446 17.535 19.000 -0.031 0.000 0.822 68 A HN 0.746 nan 8.150 nan 0.000 0.443 69 G N -0.188 108.601 108.800 -0.019 0.000 2.446 69 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 69 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 69 G C 1.490 176.390 174.900 0.000 0.000 1.168 69 G CA 1.263 46.351 45.100 -0.020 0.000 0.771 69 G HN 0.468 nan 8.290 nan 0.000 0.551 70 L N 0.802 122.044 121.223 0.033 0.000 2.046 70 L HA 0.050 4.391 4.340 0.002 0.000 0.208 70 L C 2.663 179.591 176.870 0.097 0.000 1.077 70 L CA 2.463 57.356 54.840 0.089 0.000 0.747 70 L CB -0.530 41.613 42.059 0.141 0.000 0.896 70 L HN 0.292 nan 8.230 nan 0.000 0.432 71 K N -0.567 119.874 120.400 0.070 0.000 2.026 71 K HA -0.212 4.109 4.320 0.002 0.000 0.208 71 K C 2.196 178.826 176.600 0.051 0.000 1.048 71 K CA 1.551 57.877 56.287 0.064 0.000 0.929 71 K CB -0.088 32.440 32.500 0.047 0.000 0.713 71 K HN 0.264 nan 8.250 nan 0.000 0.439 72 K N -0.032 120.386 120.400 0.030 0.000 2.044 72 K HA -0.158 4.163 4.320 0.002 0.000 0.210 72 K C 2.100 178.714 176.600 0.022 0.000 1.049 72 K CA 1.525 57.823 56.287 0.018 0.000 0.927 72 K CB -0.187 32.314 32.500 0.001 0.000 0.713 72 K HN 0.250 nan 8.250 nan 0.000 0.443 73 A N 0.657 123.487 122.820 0.017 0.000 2.014 73 A HA -0.105 4.216 4.320 0.002 0.000 0.218 73 A C 2.015 179.647 177.584 0.080 0.000 1.163 73 A CA 1.923 53.960 52.037 -0.000 0.000 0.652 73 A CB -0.405 18.541 19.000 -0.091 0.000 0.808 73 A HN 0.495 nan 8.150 nan 0.000 0.449 74 T N -5.754 108.878 114.554 0.130 0.000 2.985 74 T HA 0.414 4.764 4.350 0.002 0.000 0.254 74 T C 1.327 176.093 174.700 0.111 0.000 1.021 74 T CA 1.078 63.287 62.100 0.182 0.000 0.957 74 T CB 0.163 69.179 68.868 0.246 0.000 1.047 74 T HN 1.618 nan 8.240 nan 0.000 0.511 75 G N 1.944 110.789 108.800 0.074 0.000 2.203 75 G HA2 -0.062 3.899 3.960 0.002 0.000 0.263 75 G HA3 -0.062 3.899 3.960 0.002 0.000 0.263 75 G C 0.365 175.288 174.900 0.039 0.000 1.012 75 G CA 0.048 45.175 45.100 0.046 0.000 0.749 75 G HN 1.259 nan 8.290 nan 0.000 0.512 76 A N -0.514 122.340 122.820 0.058 0.000 2.531 76 A HA 0.516 4.837 4.320 0.002 0.000 0.236 76 A C 1.242 178.842 177.584 0.027 0.000 1.062 76 A CA 1.156 53.222 52.037 0.049 0.000 0.760 76 A CB 0.235 19.283 19.000 0.081 0.000 0.995 76 A HN 0.581 nan 8.150 nan 0.000 0.501 77 E N 0.124 120.323 120.200 -0.001 0.000 2.150 77 E HA -0.071 4.279 4.350 0.002 0.000 0.193 77 E C 0.220 176.860 176.600 0.067 0.000 0.985 77 E CA 1.274 57.679 56.400 0.008 0.000 0.814 77 E CB 0.086 29.752 29.700 -0.057 0.000 0.752 77 E HN 0.496 nan 8.360 nan 0.000 0.466 78 K N 0.156 120.615 120.400 0.100 0.000 2.542 78 K HA 0.256 4.577 4.320 0.002 0.000 0.259 78 K C -1.803 174.852 176.600 0.092 0.000 0.932 78 K CA -0.391 55.966 56.287 0.116 0.000 0.820 78 K CB 1.225 33.841 32.500 0.193 0.000 1.345 78 K HN -0.186 nan 8.250 nan 0.000 0.432 79 I N 3.089 123.696 120.570 0.063 0.000 2.428 79 I HA 0.352 4.523 4.170 0.002 0.000 0.296 79 I C -0.236 175.892 176.117 0.020 0.000 0.985 79 I CA -0.476 60.853 61.300 0.047 0.000 1.260 79 I CB 1.281 39.311 38.000 0.051 0.000 1.389 79 I HN 0.628 nan 8.210 nan 0.000 0.484 80 N N 6.163 124.852 118.700 -0.018 0.000 2.362 80 N HA 0.647 5.388 4.740 0.002 0.000 0.298 80 N C -0.967 174.568 175.510 0.041 0.000 1.048 80 N CA -0.614 52.414 53.050 -0.035 0.000 0.858 80 N CB 2.578 40.952 38.487 -0.188 0.000 1.218 80 N HN 0.400 nan 8.380 nan 0.000 0.488 81 I N 0.839 121.473 120.570 0.106 0.000 2.509 81 I HA 0.582 4.752 4.170 0.002 0.000 0.293 81 I C 0.036 176.274 176.117 0.201 0.000 1.020 81 I CA -0.728 60.664 61.300 0.153 0.000 1.088 81 I CB 2.211 40.266 38.000 0.092 0.000 1.267 81 I HN 0.543 nan 8.210 nan 0.000 0.430 82 G N 3.889 112.833 108.800 0.240 0.000 2.753 82 G HA2 0.699 4.660 3.960 0.002 0.000 0.295 82 G HA3 0.699 4.660 3.960 0.002 0.000 0.295 82 G C -1.682 173.243 174.900 0.041 0.000 1.437 82 G CA -0.505 44.644 45.100 0.081 0.000 1.094 82 G HN 0.735 nan 8.290 nan 0.000 0.540 83 A N 2.577 125.344 122.820 -0.088 0.000 2.360 83 A HA 0.734 5.055 4.320 0.002 0.000 0.309 83 A C 0.359 177.824 177.584 -0.198 0.000 1.311 83 A CA -0.562 51.386 52.037 -0.148 0.000 0.805 83 A CB 0.364 19.299 19.000 -0.108 0.000 1.144 83 A HN 0.590 nan 8.150 nan 0.000 0.486 84 L N 2.210 123.279 121.223 -0.256 0.000 2.924 84 L HA 0.463 4.804 4.340 0.002 0.000 0.172 84 L C 1.763 178.534 176.870 -0.164 0.000 1.292 84 L CA 0.337 55.019 54.840 -0.262 0.000 0.870 84 L CB -0.562 41.235 42.059 -0.437 0.000 1.305 84 L HN 1.002 nan 8.230 nan 0.000 0.535 85 G N 1.147 109.875 108.800 -0.120 0.000 2.176 85 G HA2 -0.263 3.698 3.960 0.002 0.000 0.252 85 G HA3 -0.263 3.698 3.960 0.002 0.000 0.252 85 G C 0.570 175.477 174.900 0.012 0.000 1.024 85 G CA 0.628 45.721 45.100 -0.012 0.000 0.755 85 G HN 0.348 nan 8.290 nan 0.000 0.507 86 N N -0.223 118.474 118.700 -0.005 0.000 2.142 86 N HA 0.013 4.753 4.740 0.002 0.000 0.186 86 N C 2.297 177.828 175.510 0.035 0.000 1.023 86 N CA 1.534 54.586 53.050 0.004 0.000 0.852 86 N CB -0.068 38.410 38.487 -0.015 0.000 0.998 86 N HN 0.619 nan 8.380 nan 0.000 0.424 87 I N 0.141 120.751 120.570 0.066 0.000 2.522 87 I HA -0.017 4.154 4.170 0.002 0.000 0.240 87 I C 0.318 176.485 176.117 0.083 0.000 1.078 87 I CA 0.413 61.759 61.300 0.077 0.000 1.422 87 I CB 0.043 38.102 38.000 0.098 0.000 1.188 87 I HN -0.236 nan 8.210 nan 0.000 0.442 88 V N 3.241 123.234 119.914 0.133 0.000 2.348 88 V HA 0.210 4.331 4.120 0.002 0.000 0.270 88 V C 1.099 177.291 176.094 0.163 0.000 1.037 88 V CA -0.353 62.014 62.300 0.113 0.000 0.872 88 V CB 1.056 32.901 31.823 0.038 0.000 1.002 88 V HN 0.270 nan 8.190 nan 0.000 0.464 89 R N 2.126 122.677 120.500 0.086 0.000 2.153 89 R HA 0.002 4.343 4.340 0.002 0.000 0.218 89 R C 1.136 177.483 176.300 0.080 0.000 1.072 89 R CA 0.212 56.352 56.100 0.066 0.000 0.990 89 R CB 0.064 30.381 30.300 0.029 0.000 0.889 89 R HN 0.784 nan 8.270 nan 0.000 0.452 90 Q N 1.761 121.619 119.800 0.096 0.000 2.286 90 Q HA -0.059 4.282 4.340 0.002 0.000 0.290 90 Q C -0.573 175.557 176.000 0.217 0.000 1.049 90 Q CA -0.181 55.693 55.803 0.118 0.000 0.923 90 Q CB 0.482 29.273 28.738 0.089 0.000 1.183 90 Q HN -0.049 nan 8.270 nan 0.000 0.383 91 L N 7.282 128.582 121.223 0.128 0.000 2.534 91 L HA 0.066 4.406 4.340 0.002 0.000 0.271 91 L C -0.867 176.098 176.870 0.159 0.000 1.178 91 L CA 0.870 55.755 54.840 0.074 0.000 0.907 91 L CB 0.035 42.089 42.059 -0.008 0.000 1.164 91 L HN 0.735 nan 8.230 nan 0.000 0.482 92 H N 3.303 122.343 119.070 -0.051 0.000 3.038 92 H HA 0.544 5.101 4.556 0.001 0.000 0.362 92 H C -1.668 173.586 175.328 -0.124 0.000 1.167 92 H CA -1.127 54.874 56.048 -0.078 0.000 1.197 92 H CB 0.759 30.467 29.762 -0.090 0.000 1.840 92 H HN 0.331 nan 8.280 nan 0.000 0.540 93 V N 3.760 123.607 119.914 -0.111 0.000 2.384 93 V HA 0.185 4.306 4.120 0.002 0.000 0.287 93 V C 0.128 176.233 176.094 0.018 0.000 1.020 93 V CA -0.652 61.602 62.300 -0.076 0.000 0.850 93 V CB 1.081 32.907 31.823 0.004 0.000 0.987 93 V HN 0.745 nan 8.190 nan 0.000 0.436 94 H N 3.551 122.753 119.070 0.219 0.000 2.646 94 H HA 0.469 5.026 4.556 0.001 0.000 0.325 94 H C -0.710 174.784 175.328 0.277 0.000 1.075 94 H CA -0.186 56.108 56.048 0.410 0.000 1.421 94 H CB 1.902 32.045 29.762 0.635 0.000 1.461 94 H HN 0.372 nan 8.280 nan 0.000 0.525 95 V N 6.359 126.502 119.914 0.381 0.000 2.447 95 V HA 0.290 4.411 4.120 0.002 0.000 0.292 95 V C 0.011 176.233 176.094 0.214 0.000 1.021 95 V CA -0.461 61.976 62.300 0.229 0.000 0.850 95 V CB 1.221 33.153 31.823 0.180 0.000 1.005 95 V HN 0.562 nan 8.190 nan 0.000 0.426 96 I N 3.523 124.133 120.570 0.067 0.000 2.498 96 I HA 0.761 4.931 4.170 0.002 0.000 0.290 96 I C 0.358 176.487 176.117 0.020 0.000 1.032 96 I CA -0.747 60.535 61.300 -0.030 0.000 1.073 96 I CB 2.170 39.893 38.000 -0.462 0.000 1.251 96 I HN 0.626 nan 8.210 nan 0.000 0.426 97 A N 6.714 129.605 122.820 0.118 0.000 2.320 97 A HA 0.771 5.092 4.320 0.002 0.000 0.287 97 A C -0.328 177.334 177.584 0.129 0.000 1.181 97 A CA -0.500 51.619 52.037 0.136 0.000 0.831 97 A CB 0.274 19.395 19.000 0.201 0.000 1.102 97 A HN 0.592 nan 8.150 nan 0.000 0.513 98 R N 1.370 121.941 120.500 0.118 0.000 2.803 98 R HA 0.716 5.057 4.340 0.002 0.000 0.276 98 R C -0.293 176.050 176.300 0.072 0.000 0.978 98 R CA -0.593 55.613 56.100 0.178 0.000 0.939 98 R CB 1.938 32.420 30.300 0.303 0.000 1.179 98 R HN 1.025 nan 8.270 nan 0.000 0.472 99 R N -1.113 119.322 120.500 -0.107 0.000 2.710 99 R HA 0.313 4.654 4.340 0.002 0.000 0.270 99 R C -0.912 174.643 176.300 -1.242 0.000 1.021 99 R CA -0.966 54.806 56.100 -0.546 0.000 0.889 99 R CB 1.349 31.470 30.300 -0.298 0.000 1.243 99 R HN 0.561 nan 8.270 nan 0.000 0.464 100 E N 0.409 119.627 120.200 -1.637 0.000 2.465 100 E HA 0.171 4.522 4.350 0.002 0.000 0.260 100 E C 0.611 176.730 176.600 -0.803 0.000 0.980 100 E CA 1.598 56.935 56.400 -1.772 0.000 0.927 100 E CB 0.200 29.359 29.700 -0.901 0.000 0.934 100 E HN 0.831 nan 8.360 nan 0.000 0.459 101 G N 3.859 112.333 108.800 -0.545 0.000 2.199 101 G HA2 -0.299 3.662 3.960 0.002 0.000 0.254 101 G HA3 -0.299 3.662 3.960 0.002 0.000 0.254 101 G C -0.033 174.808 174.900 -0.099 0.000 0.982 101 G CA 0.288 45.272 45.100 -0.193 0.000 0.632 101 G HN 0.840 nan 8.290 nan 0.000 0.529 102 D N 0.951 121.305 120.400 -0.078 0.000 2.371 102 D HA 0.481 5.122 4.640 0.002 0.000 0.242 102 D C -2.360 174.012 176.300 0.119 0.000 1.218 102 D CA -1.748 52.268 54.000 0.027 0.000 0.945 102 D CB -0.079 40.800 40.800 0.132 0.000 1.137 102 D HN 0.179 nan 8.370 nan 0.000 0.464 103 P HA 0.112 nan 4.420 nan 0.000 0.267 103 P C -0.027 177.328 177.300 0.092 0.000 1.205 103 P CA 0.348 63.487 63.100 0.065 0.000 0.765 103 P CB 0.195 31.830 31.700 -0.109 0.000 0.828 104 N N 0.781 119.290 118.700 -0.320 0.000 2.828 104 N HA -0.167 4.574 4.740 0.002 0.000 0.248 104 N C -0.609 174.787 175.510 -0.191 0.000 1.044 104 N CA 0.392 53.085 53.050 -0.595 0.000 0.851 104 N CB -1.253 36.458 38.487 -1.292 0.000 1.136 104 N HN 0.531 nan 8.380 nan 0.000 0.572 105 W N 1.854 123.062 121.300 -0.153 0.000 2.257 105 W HA 0.166 4.827 4.660 0.002 0.000 0.337 105 W C -1.437 175.015 176.519 -0.112 0.000 1.321 105 W CA -0.184 57.094 57.345 -0.112 0.000 1.267 105 W CB 0.415 29.841 29.460 -0.056 0.000 1.187 105 W HN 0.183 nan 8.180 nan 0.000 0.565 106 P HA 0.132 nan 4.420 nan 0.000 0.262 106 P C 0.598 177.478 177.300 -0.701 0.000 1.304 106 P CA 0.080 62.382 63.100 -1.329 0.000 0.859 106 P CB 0.347 31.291 31.700 -1.260 0.000 1.310 107 G N 2.424 110.962 108.800 -0.438 0.000 2.621 107 G HA2 0.376 4.336 3.960 0.002 0.000 0.271 107 G HA3 0.376 4.336 3.960 0.002 0.000 0.271 107 G C -2.470 172.202 174.900 -0.381 0.000 1.236 107 G CA -1.037 43.861 45.100 -0.335 0.000 0.958 107 G HN 0.043 nan 8.290 nan 0.000 0.512 108 P HA 0.105 nan 4.420 nan 0.000 0.274 108 P C 1.245 178.146 177.300 -0.664 0.000 1.231 108 P CA -0.259 62.558 63.100 -0.473 0.000 0.790 108 P CB 1.540 33.178 31.700 -0.103 0.000 0.951 109 V N -1.509 117.635 119.914 -1.284 0.000 2.548 109 V HA 0.028 4.149 4.120 0.002 0.000 0.249 109 V C 0.692 176.305 176.094 -0.802 0.000 1.055 109 V CA 0.429 61.771 62.300 -1.596 0.000 1.065 109 V CB -1.229 28.930 31.823 -2.773 0.000 0.681 109 V HN 0.340 nan 8.190 nan 0.000 0.462 110 W N 1.777 122.830 121.300 -0.411 0.000 2.381 110 W HA 0.506 5.167 4.660 0.002 0.000 0.321 110 W C 1.436 177.970 176.519 0.027 0.000 1.407 110 W CA 0.880 58.142 57.345 -0.138 0.000 1.274 110 W CB -0.442 28.904 29.460 -0.189 0.000 1.310 110 W HN 0.554 nan 8.180 nan 0.000 0.551 111 G N 2.973 111.968 108.800 0.325 0.000 2.179 111 G HA2 -0.346 3.614 3.960 0.002 0.000 0.260 111 G HA3 -0.346 3.614 3.960 0.002 0.000 0.260 111 G C -0.274 174.782 174.900 0.259 0.000 0.977 111 G CA -0.218 45.034 45.100 0.254 0.000 0.641 111 G HN 0.442 nan 8.290 nan 0.000 0.533 112 F N 2.648 122.691 119.950 0.155 0.000 2.444 112 F HA 0.504 5.032 4.527 0.002 0.000 0.360 112 F C 1.310 177.247 175.800 0.228 0.000 1.106 112 F CA 1.045 59.151 58.000 0.177 0.000 1.170 112 F CB 0.415 39.539 39.000 0.206 0.000 1.113 112 F HN 1.173 nan 8.300 nan 0.000 0.521 113 G N 5.455 113.946 108.800 -0.516 0.000 2.566 113 G HA2 -0.319 3.642 3.960 0.002 0.000 0.280 113 G HA3 -0.319 3.642 3.960 0.002 0.000 0.280 113 G C -0.657 174.165 174.900 -0.130 0.000 1.225 113 G CA 0.236 45.040 45.100 -0.493 0.000 0.966 113 G HN 0.903 nan 8.290 nan 0.000 0.560 114 K N 0.104 120.449 120.400 -0.092 0.000 2.397 114 K HA 0.665 4.986 4.320 0.002 0.000 0.253 114 K C 0.390 177.000 176.600 0.017 0.000 0.932 114 K CA -0.148 56.129 56.287 -0.017 0.000 0.795 114 K CB 1.448 33.920 32.500 -0.047 0.000 1.159 114 K HN 1.354 nan 8.250 nan 0.000 0.424 115 A N 3.646 126.508 122.820 0.070 0.000 2.540 115 A HA 0.063 4.384 4.320 0.002 0.000 0.239 115 A C -0.619 176.961 177.584 -0.007 0.000 1.061 115 A CA 0.411 52.491 52.037 0.072 0.000 0.758 115 A CB 0.066 19.116 19.000 0.084 0.000 0.991 115 A HN 0.799 nan 8.150 nan 0.000 0.502 116 E N 3.248 123.415 120.200 -0.056 0.000 2.102 116 E HA 0.314 4.665 4.350 0.002 0.000 0.263 116 E C -2.618 173.915 176.600 -0.111 0.000 0.894 116 E CA -1.887 54.451 56.400 -0.104 0.000 0.746 116 E CB 1.230 30.823 29.700 -0.177 0.000 1.129 116 E HN 0.448 nan 8.360 nan 0.000 0.416 117 P HA -0.080 nan 4.420 nan 0.000 0.268 117 P C -0.838 176.479 177.300 0.028 0.000 1.208 117 P CA -0.125 62.994 63.100 0.032 0.000 0.777 117 P CB 0.438 32.175 31.700 0.061 0.000 0.875 118 W N 3.133 124.453 121.300 0.034 0.000 2.253 118 W HA 0.218 4.879 4.660 0.001 0.000 0.322 118 W C -1.645 174.957 176.519 0.137 0.000 1.342 118 W CA -1.121 56.279 57.345 0.091 0.000 1.218 118 W CB -1.117 28.447 29.460 0.173 0.000 1.205 118 W HN 0.362 nan 8.180 nan 0.000 0.551 119 P HA -0.099 nan 4.420 nan 0.000 0.267 119 P C 0.712 178.110 177.300 0.162 0.000 1.200 119 P CA 0.091 63.299 63.100 0.179 0.000 0.772 119 P CB 0.822 32.581 31.700 0.098 0.000 0.855 120 E N 1.725 121.943 120.200 0.030 0.000 2.038 120 E HA -0.289 4.062 4.350 0.002 0.000 0.195 120 E C 1.336 177.669 176.600 -0.445 0.000 1.000 120 E CA 1.893 58.145 56.400 -0.246 0.000 0.803 120 E CB -0.196 29.453 29.700 -0.086 0.000 0.750 120 E HN 0.457 nan 8.360 nan 0.000 0.448 121 E N 0.815 120.919 120.200 -0.161 0.000 2.070 121 E HA -0.248 4.103 4.350 0.002 0.000 0.197 121 E C 2.072 178.642 176.600 -0.050 0.000 1.004 121 E CA 1.648 57.992 56.400 -0.095 0.000 0.805 121 E CB -0.345 29.342 29.700 -0.020 0.000 0.744 121 E HN 0.397 nan 8.360 nan 0.000 0.451 122 E N -0.121 120.114 120.200 0.058 0.000 2.077 122 E HA -0.236 4.115 4.350 0.002 0.000 0.193 122 E C 2.082 178.847 176.600 0.275 0.000 0.989 122 E CA 1.431 57.978 56.400 0.244 0.000 0.800 122 E CB -0.095 29.833 29.700 0.380 0.000 0.746 122 E HN 0.646 nan 8.360 nan 0.000 0.452 123 H N -0.994 118.182 119.070 0.176 0.000 2.502 123 H HA 0.111 4.668 4.556 0.001 0.000 0.283 123 H C 1.903 177.169 175.328 -0.104 0.000 1.015 123 H CA 0.786 56.712 56.048 -0.204 0.000 1.298 123 H CB -0.138 29.413 29.762 -0.351 0.000 1.411 123 H HN -0.007 nan 8.280 nan 0.000 0.556 124 R N 0.184 120.606 120.500 -0.131 0.000 2.066 124 R HA -0.065 4.276 4.340 0.002 0.000 0.232 124 R C 2.040 178.338 176.300 -0.003 0.000 1.131 124 R CA 1.861 57.935 56.100 -0.044 0.000 0.955 124 R CB -0.372 29.863 30.300 -0.109 0.000 0.851 124 R HN 0.387 nan 8.270 nan 0.000 0.432 125 T N 1.014 115.579 114.554 0.018 0.000 2.746 125 T HA -0.164 4.187 4.350 0.002 0.000 0.267 125 T C 1.423 176.147 174.700 0.040 0.000 1.039 125 T CA 1.290 63.414 62.100 0.040 0.000 1.142 125 T CB -0.324 68.591 68.868 0.079 0.000 0.866 125 T HN 0.151 nan 8.240 nan 0.000 0.444 126 F N 2.048 121.964 119.950 -0.057 0.000 2.171 126 F HA 0.048 4.576 4.527 0.002 0.000 0.300 126 F C 2.435 178.171 175.800 -0.107 0.000 1.090 126 F CA 0.750 58.694 58.000 -0.094 0.000 1.293 126 F CB -0.612 38.215 39.000 -0.290 0.000 1.013 126 F HN 0.137 nan 8.300 nan 0.000 0.486 127 A N 0.353 123.130 122.820 -0.072 0.000 1.908 127 A HA -0.136 4.185 4.320 0.002 0.000 0.218 127 A C 2.439 179.934 177.584 -0.147 0.000 1.181 127 A CA 1.950 53.924 52.037 -0.105 0.000 0.627 127 A CB -1.576 17.409 19.000 -0.025 0.000 0.818 127 A HN 0.475 nan 8.150 nan 0.000 0.445 128 A N -0.338 122.416 122.820 -0.110 0.000 1.883 128 A HA -0.199 4.122 4.320 0.002 0.000 0.217 128 A C 2.234 179.731 177.584 -0.145 0.000 1.186 128 A CA 1.724 53.703 52.037 -0.096 0.000 0.624 128 A CB -0.508 18.459 19.000 -0.056 0.000 0.822 128 A HN 0.548 nan 8.150 nan 0.000 0.444 129 R N -0.826 119.543 120.500 -0.218 0.000 2.091 129 R HA -0.064 4.277 4.340 0.002 0.000 0.238 129 R C 0.702 176.828 176.300 -0.291 0.000 1.136 129 R CA 0.874 56.819 56.100 -0.258 0.000 0.959 129 R CB -0.389 29.702 30.300 -0.349 0.000 0.856 129 R HN 0.402 nan 8.270 nan 0.000 0.437 133 N N 0.762 119.424 118.700 -0.064 0.000 2.236 133 N HA 0.192 4.933 4.740 0.002 0.000 0.196 133 N C 0.352 175.835 175.510 -0.045 0.000 1.114 133 N CA 0.283 53.301 53.050 -0.053 0.000 0.859 133 N CB 0.927 39.375 38.487 -0.066 0.000 0.982 133 N HN 0.137 nan 8.380 nan 0.000 0.493 134 L N 0.000 121.196 121.223 -0.045 0.000 2.949 134 L HA 0.000 4.341 4.340 0.002 0.000 0.249 134 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 134 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502