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 3jsf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.070 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 2 M N 0.615 120.296 119.600 0.135 0.000 2.457 2 M HA 0.809 5.288 4.480 -0.002 0.000 0.300 2 M C -1.738 174.726 176.300 0.274 0.000 1.141 2 M CA -0.719 54.678 55.300 0.161 0.000 0.901 2 M CB 2.887 35.542 32.600 0.092 0.000 1.687 2 M HN 0.221 nan 8.290 nan 0.000 0.449 3 F N 4.607 124.599 119.950 0.070 0.000 2.518 3 F HA 0.750 5.281 4.527 0.006 0.000 0.323 3 F C -1.857 173.988 175.800 0.075 0.000 1.129 3 F CA -1.224 56.812 58.000 0.059 0.000 0.920 3 F CB 1.335 40.332 39.000 -0.005 0.000 1.160 3 F HN 0.546 nan 8.300 nan 0.000 0.440 4 I N 7.165 127.391 120.570 -0.575 0.000 2.433 4 I HA 0.444 4.613 4.170 -0.002 0.000 0.292 4 I C -0.754 174.874 176.117 -0.816 0.000 1.001 4 I CA -1.122 59.875 61.300 -0.505 0.000 1.119 4 I CB 1.418 39.284 38.000 -0.224 0.000 1.289 4 I HN 0.441 nan 8.210 nan 0.000 0.438 5 V N 3.230 122.795 119.914 -0.580 0.000 2.444 5 V HA 0.608 4.727 4.120 -0.002 0.000 0.294 5 V C -0.318 175.657 176.094 -0.199 0.000 1.022 5 V CA -0.657 61.436 62.300 -0.344 0.000 0.850 5 V CB 1.612 33.372 31.823 -0.105 0.000 0.992 5 V HN 0.668 nan 8.190 nan 0.000 0.426 6 N N 2.762 121.379 118.700 -0.138 0.000 2.408 6 N HA 0.623 5.362 4.740 -0.002 0.000 0.280 6 N C -0.597 174.900 175.510 -0.023 0.000 1.002 6 N CA -0.140 52.858 53.050 -0.087 0.000 0.907 6 N CB 2.260 40.703 38.487 -0.073 0.000 1.161 6 N HN 0.910 nan 8.380 nan 0.000 0.488 7 T N 0.066 114.612 114.554 -0.013 0.000 2.894 7 T HA 0.188 4.536 4.350 -0.002 0.000 0.309 7 T C 0.284 174.984 174.700 -0.000 0.000 1.208 7 T CA -0.712 61.390 62.100 0.004 0.000 1.016 7 T CB 0.757 69.627 68.868 0.003 0.000 1.192 7 T HN 0.562 nan 8.240 nan 0.000 0.491 8 N N 2.011 120.713 118.700 0.005 0.000 2.398 8 N HA 0.062 4.801 4.740 -0.002 0.000 0.188 8 N C 0.369 175.873 175.510 -0.011 0.000 1.122 8 N CA -0.020 53.031 53.050 0.001 0.000 0.866 8 N CB -0.318 38.175 38.487 0.010 0.000 0.970 8 N HN 0.312 nan 8.380 nan 0.000 0.462 9 V N 3.214 123.115 119.914 -0.022 0.000 2.585 9 V HA 0.135 4.253 4.120 -0.002 0.000 0.296 9 V C -1.793 174.281 176.094 -0.034 0.000 1.035 9 V CA -1.094 61.184 62.300 -0.037 0.000 1.084 9 V CB 0.702 32.488 31.823 -0.061 0.000 0.953 9 V HN 0.222 nan 8.190 nan 0.000 0.483 10 P HA 0.132 nan 4.420 nan 0.000 0.272 10 P C 0.520 177.803 177.300 -0.029 0.000 1.223 10 P CA -0.392 62.694 63.100 -0.024 0.000 0.784 10 P CB 0.827 32.515 31.700 -0.020 0.000 0.923 11 R N 2.413 122.904 120.500 -0.015 0.000 2.105 11 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 11 R C 1.997 178.286 176.300 -0.018 0.000 1.135 11 R CA 1.922 58.016 56.100 -0.010 0.000 0.967 11 R CB -0.872 29.431 30.300 0.006 0.000 0.861 11 R HN 0.549 nan 8.270 nan 0.000 0.442 12 A N -0.283 122.526 122.820 -0.018 0.000 2.019 12 A HA -0.095 4.223 4.320 -0.002 0.000 0.219 12 A C 1.980 179.544 177.584 -0.034 0.000 1.164 12 A CA 1.769 53.795 52.037 -0.019 0.000 0.644 12 A CB -0.201 18.790 19.000 -0.015 0.000 0.805 12 A HN 0.391 nan 8.150 nan 0.000 0.449 13 S N -0.790 114.879 115.700 -0.051 0.000 2.558 13 S HA 0.130 4.599 4.470 -0.002 0.000 0.217 13 S C 0.473 174.998 174.600 -0.124 0.000 0.975 13 S CA -0.079 58.076 58.200 -0.075 0.000 0.912 13 S CB -0.012 63.143 63.200 -0.076 0.000 0.776 13 S HN 0.237 nan 8.310 nan 0.000 0.526 14 V N 5.569 125.408 119.914 -0.126 0.000 2.415 14 V HA 0.176 4.294 4.120 -0.002 0.000 0.267 14 V C -1.863 174.164 176.094 -0.112 0.000 1.042 14 V CA -1.668 60.514 62.300 -0.198 0.000 1.000 14 V CB -0.015 31.742 31.823 -0.111 0.000 1.015 14 V HN 0.237 nan 8.190 nan 0.000 0.478 15 P HA 0.203 nan 4.420 nan 0.000 0.275 15 P C -0.524 176.811 177.300 0.058 0.000 1.228 15 P CA -0.594 62.491 63.100 -0.025 0.000 0.786 15 P CB 0.714 32.399 31.700 -0.024 0.000 0.927 16 D N 1.075 121.507 120.400 0.053 0.000 2.531 16 D HA 0.221 4.859 4.640 -0.002 0.000 0.239 16 D C 1.620 177.979 176.300 0.098 0.000 1.144 16 D CA 2.006 56.048 54.000 0.071 0.000 0.869 16 D CB -0.125 40.703 40.800 0.047 0.000 1.160 16 D HN 0.725 nan 8.370 nan 0.000 0.484 17 G N 1.985 110.855 108.800 0.116 0.000 2.195 17 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.224 17 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.224 17 G C 0.876 175.874 174.900 0.164 0.000 0.990 17 G CA 0.127 45.295 45.100 0.113 0.000 0.639 17 G HN 0.460 nan 8.290 nan 0.000 0.514 18 F N 1.350 121.321 119.950 0.036 0.000 2.075 18 F HA 0.178 4.705 4.527 -0.001 0.000 0.297 18 F C 2.535 178.370 175.800 0.059 0.000 1.113 18 F CA 2.131 60.158 58.000 0.046 0.000 1.218 18 F CB -0.451 38.579 39.000 0.050 0.000 0.984 18 F HN 0.189 nan 8.300 nan 0.000 0.472 19 L N -0.873 120.363 121.223 0.023 0.000 2.083 19 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 19 L C 2.458 179.287 176.870 -0.068 0.000 1.083 19 L CA 1.462 56.259 54.840 -0.071 0.000 0.752 19 L CB -0.823 41.258 42.059 0.038 0.000 0.899 19 L HN 0.088 nan 8.230 nan 0.000 0.433 20 S N -0.789 114.900 115.700 -0.017 0.000 2.387 20 S HA -0.194 4.274 4.470 -0.002 0.000 0.226 20 S C 1.845 176.424 174.600 -0.035 0.000 1.026 20 S CA 1.077 59.270 58.200 -0.012 0.000 0.972 20 S CB -0.052 63.156 63.200 0.014 0.000 0.814 20 S HN 0.421 nan 8.310 nan 0.000 0.477 21 E N 1.175 121.348 120.200 -0.044 0.000 2.072 21 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 21 E C 1.950 178.482 176.600 -0.113 0.000 0.985 21 E CA 0.706 57.076 56.400 -0.051 0.000 0.801 21 E CB -0.133 29.564 29.700 -0.005 0.000 0.750 21 E HN 0.397 nan 8.360 nan 0.000 0.452 22 L N 0.473 121.566 121.223 -0.216 0.000 2.012 22 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 22 L C 2.679 179.465 176.870 -0.141 0.000 1.073 22 L CA 1.707 56.404 54.840 -0.237 0.000 0.748 22 L CB -0.645 41.233 42.059 -0.301 0.000 0.891 22 L HN 0.234 nan 8.230 nan 0.000 0.431 23 T N -0.457 114.043 114.554 -0.090 0.000 2.684 23 T HA -0.268 4.080 4.350 -0.002 0.000 0.267 23 T C 1.764 176.437 174.700 -0.045 0.000 1.036 23 T CA 1.941 64.013 62.100 -0.046 0.000 1.148 23 T CB -0.244 68.611 68.868 -0.021 0.000 0.863 23 T HN 0.509 nan 8.240 nan 0.000 0.436 24 Q N 0.696 120.470 119.800 -0.043 0.000 2.123 24 Q HA -0.011 4.327 4.340 -0.002 0.000 0.199 24 Q C 2.259 178.237 176.000 -0.037 0.000 0.966 24 Q CA 0.999 56.785 55.803 -0.030 0.000 0.845 24 Q CB -0.323 28.404 28.738 -0.019 0.000 0.907 24 Q HN 0.232 nan 8.270 nan 0.000 0.439 25 Q N 0.549 120.315 119.800 -0.056 0.000 2.167 25 Q HA 0.032 4.371 4.340 -0.002 0.000 0.202 25 Q C 2.138 178.094 176.000 -0.073 0.000 0.970 25 Q CA 1.067 56.835 55.803 -0.058 0.000 0.855 25 Q CB -0.062 28.633 28.738 -0.072 0.000 0.911 25 Q HN 0.483 nan 8.270 nan 0.000 0.438 26 L N -0.286 120.872 121.223 -0.108 0.000 2.109 26 L HA -0.076 4.262 4.340 -0.002 0.000 0.207 26 L C 2.359 179.182 176.870 -0.079 0.000 1.086 26 L CA 0.823 55.583 54.840 -0.133 0.000 0.760 26 L CB -0.539 41.418 42.059 -0.171 0.000 0.910 26 L HN 0.085 nan 8.230 nan 0.000 0.437 27 A N -0.167 122.625 122.820 -0.047 0.000 1.883 27 A HA -0.309 4.009 4.320 -0.002 0.000 0.217 27 A C 2.199 179.776 177.584 -0.012 0.000 1.186 27 A CA 2.093 54.118 52.037 -0.020 0.000 0.624 27 A CB -0.558 18.439 19.000 -0.005 0.000 0.822 27 A HN 0.402 nan 8.150 nan 0.000 0.444 28 Q N -0.209 119.585 119.800 -0.011 0.000 2.050 28 Q HA -0.020 4.319 4.340 -0.002 0.000 0.202 28 Q C 2.027 178.038 176.000 0.018 0.000 0.980 28 Q CA 2.333 58.136 55.803 0.001 0.000 0.840 28 Q CB -0.606 28.130 28.738 -0.003 0.000 0.898 28 Q HN 0.544 nan 8.270 nan 0.000 0.424 29 A N -0.598 122.240 122.820 0.030 0.000 1.969 29 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 29 A C 2.158 179.844 177.584 0.169 0.000 1.169 29 A CA 1.867 53.969 52.037 0.108 0.000 0.635 29 A CB -0.854 18.242 19.000 0.160 0.000 0.810 29 A HN 0.606 nan 8.150 nan 0.000 0.445 30 T N -4.560 110.040 114.554 0.076 0.000 3.065 30 T HA 0.380 4.729 4.350 -0.002 0.000 0.252 30 T C 1.380 176.093 174.700 0.022 0.000 1.099 30 T CA 1.066 63.206 62.100 0.067 0.000 1.063 30 T CB -0.081 68.764 68.868 -0.039 0.000 0.948 30 T HN 1.649 nan 8.240 nan 0.000 0.506 31 G N 1.832 110.639 108.800 0.011 0.000 2.198 31 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.260 31 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.260 31 G C -0.168 174.718 174.900 -0.024 0.000 1.025 31 G CA 0.230 45.327 45.100 -0.005 0.000 0.769 31 G HN 0.663 nan 8.290 nan 0.000 0.507 32 K N 0.673 121.056 120.400 -0.029 0.000 2.207 32 K HA 0.488 4.806 4.320 -0.002 0.000 0.255 32 K C -2.483 174.139 176.600 0.036 0.000 0.941 32 K CA -2.045 54.216 56.287 -0.042 0.000 0.825 32 K CB 2.493 34.927 32.500 -0.110 0.000 1.119 32 K HN 0.016 nan 8.250 nan 0.000 0.430 33 P HA 0.069 nan 4.420 nan 0.000 0.269 33 P C -2.285 175.088 177.300 0.121 0.000 1.209 33 P CA -1.255 61.923 63.100 0.130 0.000 0.776 33 P CB 0.206 32.004 31.700 0.163 0.000 0.876 34 P HA -0.172 nan 4.420 nan 0.000 0.219 34 P C 1.478 178.780 177.300 0.003 0.000 1.146 34 P CA 1.547 64.660 63.100 0.022 0.000 0.808 34 P CB -0.085 31.618 31.700 0.004 0.000 0.779 35 Q N -1.936 117.834 119.800 -0.050 0.000 2.234 35 Q HA -0.187 4.152 4.340 -0.002 0.000 0.206 35 Q C 1.579 177.465 176.000 -0.189 0.000 0.980 35 Q CA 1.521 57.234 55.803 -0.150 0.000 0.869 35 Q CB -0.913 27.660 28.738 -0.276 0.000 0.912 35 Q HN 0.424 nan 8.270 nan 0.000 0.436 36 Y N -0.546 119.704 120.300 -0.083 0.000 2.475 36 Y HA 0.041 4.588 4.550 -0.006 0.000 0.289 36 Y C 0.450 176.301 175.900 -0.082 0.000 1.121 36 Y CA -0.180 57.842 58.100 -0.130 0.000 1.257 36 Y CB 0.469 38.817 38.460 -0.187 0.000 1.026 36 Y HN 0.014 nan 8.280 nan 0.000 0.555 37 I N 1.126 121.750 120.570 0.091 0.000 2.416 37 I HA 0.261 4.430 4.170 -0.002 0.000 0.288 37 I C 0.353 176.504 176.117 0.057 0.000 1.051 37 I CA -0.548 60.787 61.300 0.059 0.000 1.375 37 I CB 0.169 38.188 38.000 0.031 0.000 1.407 37 I HN -0.058 nan 8.210 nan 0.000 0.516 38 A N 7.315 130.178 122.820 0.071 0.000 2.330 38 A HA 0.779 5.097 4.320 -0.002 0.000 0.327 38 A C -0.429 177.219 177.584 0.106 0.000 1.155 38 A CA -0.495 51.588 52.037 0.076 0.000 0.803 38 A CB 1.588 20.632 19.000 0.074 0.000 1.208 38 A HN 0.587 nan 8.150 nan 0.000 0.477 39 V N 0.183 120.158 119.914 0.102 0.000 2.876 39 V HA 0.750 4.869 4.120 -0.002 0.000 0.312 39 V C -0.656 175.533 176.094 0.159 0.000 1.085 39 V CA -0.540 61.846 62.300 0.143 0.000 0.945 39 V CB 1.548 33.441 31.823 0.115 0.000 1.017 39 V HN 1.064 nan 8.190 nan 0.000 0.428 40 H N 2.006 121.081 119.070 0.009 0.000 2.934 40 H HA 0.763 5.317 4.556 -0.003 0.000 0.340 40 H C -2.094 173.221 175.328 -0.021 0.000 1.008 40 H CA -0.614 55.430 56.048 -0.007 0.000 1.317 40 H CB 2.271 32.018 29.762 -0.026 0.000 1.670 40 H HN 0.710 nan 8.280 nan 0.000 0.516 41 V N 6.237 126.246 119.914 0.158 0.000 2.448 41 V HA 0.255 4.373 4.120 -0.002 0.000 0.295 41 V C -0.431 175.671 176.094 0.013 0.000 1.025 41 V CA -0.713 61.626 62.300 0.065 0.000 0.859 41 V CB 1.660 33.625 31.823 0.237 0.000 0.988 41 V HN 0.538 nan 8.190 nan 0.000 0.431 42 V N 7.501 127.359 119.914 -0.093 0.000 2.340 42 V HA 0.385 4.503 4.120 -0.002 0.000 0.277 42 V C -2.146 173.931 176.094 -0.028 0.000 1.017 42 V CA -1.338 60.917 62.300 -0.074 0.000 0.820 42 V CB 1.449 33.166 31.823 -0.177 0.000 1.028 42 V HN 0.705 nan 8.190 nan 0.000 0.436 43 P HA 0.358 nan 4.420 nan 0.000 0.282 43 P C -0.183 177.116 177.300 -0.001 0.000 1.287 43 P CA -0.047 63.052 63.100 -0.002 0.000 0.792 43 P CB 0.765 32.465 31.700 0.000 0.000 1.163 44 D N -2.903 117.495 120.400 -0.004 0.000 2.945 44 D HA -0.114 4.525 4.640 -0.002 0.000 0.225 44 D C -0.125 176.176 176.300 0.002 0.000 1.158 44 D CA 1.038 55.038 54.000 -0.001 0.000 0.805 44 D CB -0.800 40.002 40.800 0.003 0.000 1.098 44 D HN 0.389 nan 8.370 nan 0.000 0.426 45 Q N 0.072 119.872 119.800 0.001 0.000 2.299 45 Q HA 0.363 4.702 4.340 -0.002 0.000 0.246 45 Q C 0.354 176.360 176.000 0.010 0.000 0.935 45 Q CA -0.605 55.201 55.803 0.004 0.000 0.887 45 Q CB 1.266 30.005 28.738 0.001 0.000 1.223 45 Q HN 0.243 nan 8.270 nan 0.000 0.439 46 L N 4.894 126.124 121.223 0.011 0.000 2.334 46 L HA 0.293 4.631 4.340 -0.002 0.000 0.286 46 L C -0.581 176.301 176.870 0.020 0.000 1.108 46 L CA 0.539 55.388 54.840 0.014 0.000 0.875 46 L CB -0.484 41.582 42.059 0.012 0.000 1.246 46 L HN 0.613 nan 8.230 nan 0.000 0.439 47 M N 3.654 123.271 119.600 0.028 0.000 2.569 47 M HA 0.952 5.431 4.480 -0.002 0.000 0.279 47 M C -1.336 174.997 176.300 0.056 0.000 1.253 47 M CA -0.778 54.547 55.300 0.041 0.000 0.867 47 M CB 1.999 34.630 32.600 0.052 0.000 1.727 47 M HN 0.355 nan 8.290 nan 0.000 0.467 48 A N 1.296 124.156 122.820 0.066 0.000 2.435 48 A HA 0.907 5.226 4.320 -0.002 0.000 0.304 48 A C -2.173 175.491 177.584 0.134 0.000 1.064 48 A CA -0.519 51.571 52.037 0.087 0.000 0.727 48 A CB 1.739 20.771 19.000 0.053 0.000 1.284 48 A HN 0.806 nan 8.150 nan 0.000 0.415 49 F N 1.507 121.459 119.950 0.003 0.000 2.499 49 F HA 0.547 5.072 4.527 -0.002 0.000 0.333 49 F C 1.031 176.828 175.800 -0.005 0.000 1.138 49 F CA 0.289 58.286 58.000 -0.005 0.000 0.945 49 F CB 1.808 40.774 39.000 -0.056 0.000 1.181 49 F HN 1.409 nan 8.300 nan 0.000 0.435 50 G N 3.273 112.127 108.800 0.090 0.000 2.203 50 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.263 50 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.263 50 G C 1.142 176.093 174.900 0.084 0.000 1.012 50 G CA 0.735 45.904 45.100 0.116 0.000 0.749 50 G HN 2.206 nan 8.290 nan 0.000 0.512 51 G N -1.962 106.876 108.800 0.062 0.000 2.179 51 G HA2 0.019 3.977 3.960 -0.002 0.000 0.260 51 G HA3 0.019 3.977 3.960 -0.002 0.000 0.260 51 G C 0.566 175.498 174.900 0.054 0.000 0.977 51 G CA 1.438 46.565 45.100 0.046 0.000 0.641 51 G HN 2.231 nan 8.290 nan 0.000 0.533 52 S N -0.124 115.623 115.700 0.079 0.000 2.525 52 S HA 0.654 5.122 4.470 -0.002 0.000 0.290 52 S C 1.280 175.918 174.600 0.064 0.000 1.152 52 S CA 0.736 58.973 58.200 0.062 0.000 1.072 52 S CB 1.538 64.772 63.200 0.057 0.000 1.027 52 S HN 1.314 nan 8.310 nan 0.000 0.500 53 S N 2.520 118.243 115.700 0.039 0.000 2.614 53 S HA 0.266 4.735 4.470 -0.002 0.000 0.230 53 S C 0.173 174.783 174.600 0.017 0.000 0.952 53 S CA -0.537 57.683 58.200 0.033 0.000 0.949 53 S CB -0.427 62.786 63.200 0.023 0.000 0.786 53 S HN 0.805 nan 8.310 nan 0.000 0.478 54 E N 2.559 122.765 120.200 0.009 0.000 2.442 54 E HA 0.144 4.492 4.350 -0.002 0.000 0.260 54 E C -2.524 174.062 176.600 -0.023 0.000 1.148 54 E CA -1.700 54.692 56.400 -0.013 0.000 0.976 54 E CB -0.156 29.527 29.700 -0.028 0.000 0.967 54 E HN 0.213 nan 8.360 nan 0.000 0.454 55 P HA -0.098 nan 4.420 nan 0.000 0.262 55 P C -0.763 176.492 177.300 -0.075 0.000 1.182 55 P CA 0.285 63.357 63.100 -0.047 0.000 0.761 55 P CB 0.186 31.853 31.700 -0.055 0.000 0.795 56 C N 1.245 120.517 119.300 -0.046 0.000 3.332 56 C HA 0.949 5.408 4.460 -0.002 0.000 0.329 56 C C -1.140 173.853 174.990 0.006 0.000 1.434 56 C CA -1.045 57.935 59.018 -0.063 0.000 1.314 56 C CB 1.232 28.981 27.740 0.014 0.000 1.664 56 C HN 0.654 nan 8.230 nan 0.000 0.457 57 A N 0.818 123.660 122.820 0.036 0.000 2.520 57 A HA 0.839 5.157 4.320 -0.002 0.000 0.298 57 A C -1.539 176.126 177.584 0.135 0.000 1.051 57 A CA -0.480 51.600 52.037 0.071 0.000 0.690 57 A CB 1.039 20.076 19.000 0.062 0.000 1.281 57 A HN 1.091 nan 8.150 nan 0.000 0.402 58 L N 1.414 122.701 121.223 0.107 0.000 2.325 58 L HA 0.597 4.935 4.340 -0.002 0.000 0.281 58 L C -0.786 176.100 176.870 0.028 0.000 1.004 58 L CA -0.513 54.402 54.840 0.124 0.000 0.823 58 L CB 1.577 43.705 42.059 0.114 0.000 1.236 58 L HN 0.772 nan 8.230 nan 0.000 0.415 59 C N 1.006 120.321 119.300 0.025 0.000 2.848 59 C HA 0.864 5.323 4.460 -0.002 0.000 0.317 59 C C 0.062 175.007 174.990 -0.074 0.000 1.260 59 C CA -0.760 58.202 59.018 -0.093 0.000 1.656 59 C CB 2.079 29.816 27.740 -0.005 0.000 2.174 59 C HN 0.863 nan 8.230 nan 0.000 0.479 60 S N 0.641 116.274 115.700 -0.112 0.000 2.546 60 S HA 0.815 5.284 4.470 -0.002 0.000 0.274 60 S C -1.466 173.212 174.600 0.130 0.000 1.121 60 S CA -0.597 57.612 58.200 0.015 0.000 0.887 60 S CB 1.568 64.895 63.200 0.211 0.000 1.094 60 S HN 0.756 nan 8.310 nan 0.000 0.474 61 L N 2.297 123.579 121.223 0.099 0.000 2.376 61 L HA 0.650 4.988 4.340 -0.002 0.000 0.275 61 L C -1.631 175.366 176.870 0.211 0.000 0.987 61 L CA -0.190 54.798 54.840 0.247 0.000 0.828 61 L CB 1.209 43.393 42.059 0.208 0.000 1.249 61 L HN 0.935 nan 8.230 nan 0.000 0.409 62 H N 2.500 121.707 119.070 0.228 0.000 2.457 62 H HA 0.811 5.365 4.556 -0.003 0.000 0.335 62 H C -0.636 174.762 175.328 0.116 0.000 1.115 62 H CA -0.314 55.860 56.048 0.209 0.000 1.219 62 H CB 1.837 31.679 29.762 0.134 0.000 1.471 62 H HN 0.580 nan 8.280 nan 0.000 0.491 63 S N 2.131 117.956 115.700 0.209 0.000 2.541 63 S HA 0.417 4.886 4.470 -0.002 0.000 0.271 63 S C -0.945 173.694 174.600 0.066 0.000 1.133 63 S CA -0.812 57.441 58.200 0.088 0.000 0.876 63 S CB 0.712 63.942 63.200 0.050 0.000 1.105 63 S HN 0.559 nan 8.310 nan 0.000 0.470 64 I N 4.506 125.066 120.570 -0.017 0.000 2.329 64 I HA 0.463 4.631 4.170 -0.002 0.000 0.295 64 I C 1.145 177.241 176.117 -0.035 0.000 1.109 64 I CA 0.591 61.874 61.300 -0.029 0.000 1.297 64 I CB -0.376 37.557 38.000 -0.111 0.000 1.433 64 I HN 1.018 nan 8.210 nan 0.000 0.509 65 G N 5.736 114.541 108.800 0.008 0.000 2.782 65 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.228 65 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.228 65 G C 0.322 175.239 174.900 0.027 0.000 1.372 65 G CA -0.586 44.518 45.100 0.006 0.000 0.862 65 G HN 0.617 nan 8.290 nan 0.000 0.547 66 K N -2.117 118.299 120.400 0.027 0.000 3.209 66 K HA -0.175 4.144 4.320 -0.002 0.000 0.289 66 K C 0.449 177.133 176.600 0.140 0.000 1.191 66 K CA 1.710 58.040 56.287 0.072 0.000 0.851 66 K CB -1.469 31.091 32.500 0.099 0.000 1.242 66 K HN 0.810 nan 8.250 nan 0.000 0.480 67 I N 0.352 120.968 120.570 0.076 0.000 2.433 67 I HA 0.667 4.836 4.170 -0.002 0.000 0.292 67 I C 0.930 177.027 176.117 -0.032 0.000 1.001 67 I CA -0.044 61.293 61.300 0.061 0.000 1.119 67 I CB 1.729 39.782 38.000 0.087 0.000 1.289 67 I HN 0.279 nan 8.210 nan 0.000 0.438 68 G N 3.031 111.763 108.800 -0.113 0.000 2.313 68 G HA2 0.378 4.336 3.960 -0.002 0.000 0.296 68 G HA3 0.378 4.336 3.960 -0.002 0.000 0.296 68 G C 0.368 175.165 174.900 -0.173 0.000 1.356 68 G CA -0.159 44.871 45.100 -0.117 0.000 0.833 68 G HN 0.746 nan 8.290 nan 0.000 0.552 69 G N 0.288 109.011 108.800 -0.128 0.000 2.721 69 G HA2 0.097 4.056 3.960 -0.002 0.000 0.218 69 G HA3 0.097 4.056 3.960 -0.002 0.000 0.218 69 G C 2.104 176.903 174.900 -0.167 0.000 1.265 69 G CA 3.248 48.272 45.100 -0.126 0.000 0.796 69 G HN 1.818 nan 8.290 nan 0.000 0.620 70 A N -0.231 122.494 122.820 -0.159 0.000 1.930 70 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 70 A C 2.393 179.814 177.584 -0.273 0.000 1.175 70 A CA 2.021 53.954 52.037 -0.174 0.000 0.627 70 A CB -0.445 18.474 19.000 -0.135 0.000 0.815 70 A HN 0.538 nan 8.150 nan 0.000 0.443 71 Q N -0.309 119.285 119.800 -0.343 0.000 2.084 71 Q HA -0.182 4.156 4.340 -0.002 0.000 0.202 71 Q C 1.767 177.215 176.000 -0.920 0.000 0.978 71 Q CA 1.553 56.994 55.803 -0.603 0.000 0.844 71 Q CB -0.238 28.192 28.738 -0.513 0.000 0.898 71 Q HN 0.622 nan 8.270 nan 0.000 0.426 72 N N 0.409 118.712 118.700 -0.661 0.000 2.244 72 N HA -0.087 4.652 4.740 -0.002 0.000 0.183 72 N C 1.489 176.738 175.510 -0.435 0.000 1.016 72 N CA 0.949 53.547 53.050 -0.752 0.000 0.866 72 N CB -0.104 37.912 38.487 -0.785 0.000 0.980 72 N HN 0.183 nan 8.380 nan 0.000 0.430 73 R N -0.035 120.293 120.500 -0.285 0.000 2.092 73 R HA 0.021 4.360 4.340 -0.002 0.000 0.231 73 R C 2.198 178.429 176.300 -0.114 0.000 1.119 73 R CA 0.974 56.994 56.100 -0.133 0.000 0.970 73 R CB -0.296 29.941 30.300 -0.105 0.000 0.864 73 R HN 0.135 nan 8.270 nan 0.000 0.440 74 S N -0.114 115.456 115.700 -0.217 0.000 2.355 74 S HA -0.136 4.332 4.470 -0.002 0.000 0.222 74 S C 1.703 176.273 174.600 -0.050 0.000 1.031 74 S CA 1.007 59.107 58.200 -0.168 0.000 0.993 74 S CB -0.170 62.875 63.200 -0.258 0.000 0.859 74 S HN 0.272 nan 8.310 nan 0.000 0.453 75 Y N 2.065 122.329 120.300 -0.060 0.000 2.165 75 Y HA -0.038 4.506 4.550 -0.010 0.000 0.286 75 Y C 3.055 179.006 175.900 0.085 0.000 1.155 75 Y CA 0.861 58.965 58.100 0.006 0.000 1.164 75 Y CB -1.288 37.206 38.460 0.057 0.000 0.978 75 Y HN 0.233 nan 8.280 nan 0.000 0.513 76 S N -0.323 115.543 115.700 0.276 0.000 2.368 76 S HA -0.204 4.265 4.470 -0.002 0.000 0.225 76 S C 2.094 176.774 174.600 0.134 0.000 1.030 76 S CA 1.462 59.812 58.200 0.249 0.000 0.999 76 S CB -0.223 63.114 63.200 0.229 0.000 0.844 76 S HN 0.441 nan 8.310 nan 0.000 0.459 77 K N 0.797 121.247 120.400 0.082 0.000 2.026 77 K HA -0.106 4.212 4.320 -0.002 0.000 0.208 77 K C 2.180 178.810 176.600 0.049 0.000 1.048 77 K CA 1.216 57.533 56.287 0.049 0.000 0.929 77 K CB -0.310 32.202 32.500 0.020 0.000 0.713 77 K HN 0.234 nan 8.250 nan 0.000 0.439 78 L N 1.385 122.641 121.223 0.055 0.000 2.012 78 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 78 L C 1.944 178.826 176.870 0.020 0.000 1.073 78 L CA 1.664 56.525 54.840 0.036 0.000 0.748 78 L CB -0.320 41.766 42.059 0.044 0.000 0.891 78 L HN 0.238 nan 8.230 nan 0.000 0.431 79 L N -1.888 119.350 121.223 0.024 0.000 2.131 79 L HA -0.165 4.173 4.340 -0.002 0.000 0.206 79 L C 2.567 179.480 176.870 0.073 0.000 1.087 79 L CA 0.844 55.678 54.840 -0.010 0.000 0.767 79 L CB -0.669 41.349 42.059 -0.068 0.000 0.917 79 L HN 0.346 nan 8.230 nan 0.000 0.441 80 C N 0.258 119.608 119.300 0.084 0.000 2.425 80 C HA -0.100 4.358 4.460 -0.002 0.000 0.277 80 C C 2.913 177.937 174.990 0.057 0.000 1.280 80 C CA 0.961 60.023 59.018 0.073 0.000 1.744 80 C CB -1.479 26.297 27.740 0.059 0.000 1.989 80 C HN 0.702 nan 8.230 nan 0.000 0.491 81 G N 0.274 109.103 108.800 0.048 0.000 2.418 81 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.217 81 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.217 81 G C 1.563 176.498 174.900 0.058 0.000 1.158 81 G CA 0.643 45.767 45.100 0.041 0.000 0.771 81 G HN 0.527 nan 8.290 nan 0.000 0.545 82 L N -0.172 121.096 121.223 0.076 0.000 2.056 82 L HA 0.056 4.394 4.340 -0.002 0.000 0.207 82 L C 2.879 179.865 176.870 0.194 0.000 1.078 82 L CA 0.449 55.367 54.840 0.129 0.000 0.749 82 L CB -0.317 41.810 42.059 0.114 0.000 0.901 82 L HN 0.180 nan 8.230 nan 0.000 0.433 83 L N -0.605 120.726 121.223 0.180 0.000 2.093 83 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 83 L C 2.828 179.735 176.870 0.062 0.000 1.085 83 L CA 1.004 55.942 54.840 0.163 0.000 0.755 83 L CB -0.681 41.471 42.059 0.154 0.000 0.904 83 L HN 0.236 nan 8.230 nan 0.000 0.435 84 A N -0.168 122.679 122.820 0.045 0.000 1.873 84 A HA -0.233 4.086 4.320 -0.002 0.000 0.215 84 A C 2.283 179.872 177.584 0.008 0.000 1.186 84 A CA 1.695 53.737 52.037 0.010 0.000 0.616 84 A CB -0.426 18.577 19.000 0.005 0.000 0.823 84 A HN 0.441 nan 8.150 nan 0.000 0.442 85 E N -0.958 119.260 120.200 0.029 0.000 2.072 85 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 85 E C 2.094 178.702 176.600 0.014 0.000 0.982 85 E CA 0.828 57.243 56.400 0.025 0.000 0.803 85 E CB 0.036 29.761 29.700 0.042 0.000 0.755 85 E HN 0.327 nan 8.360 nan 0.000 0.453 86 R N -0.269 120.245 120.500 0.024 0.000 2.128 86 R HA 0.146 4.484 4.340 -0.002 0.000 0.211 86 R C 2.053 178.256 176.300 -0.162 0.000 1.067 86 R CA 0.538 56.613 56.100 -0.040 0.000 1.010 86 R CB -0.054 30.264 30.300 0.031 0.000 0.922 86 R HN 0.274 nan 8.270 nan 0.000 0.457 87 L N 0.027 121.160 121.223 -0.149 0.000 2.766 87 L HA 0.320 4.659 4.340 -0.002 0.000 0.242 87 L C -0.000 176.813 176.870 -0.094 0.000 1.136 87 L CA -0.175 54.562 54.840 -0.172 0.000 0.933 87 L CB 0.235 42.182 42.059 -0.188 0.000 1.241 87 L HN 0.045 nan 8.230 nan 0.000 0.522 88 R N 0.796 121.258 120.500 -0.063 0.000 3.525 88 R HA -0.145 4.193 4.340 -0.002 0.000 0.276 88 R C -0.342 175.926 176.300 -0.052 0.000 1.116 88 R CA 0.491 56.562 56.100 -0.049 0.000 0.745 88 R CB -2.048 28.223 30.300 -0.049 0.000 1.185 88 R HN 0.314 nan 8.270 nan 0.000 0.454 89 I N 0.347 120.887 120.570 -0.049 0.000 2.353 89 I HA 0.108 4.276 4.170 -0.002 0.000 0.293 89 I C 1.081 177.154 176.117 -0.074 0.000 0.992 89 I CA -0.381 60.880 61.300 -0.064 0.000 1.268 89 I CB 1.770 39.738 38.000 -0.053 0.000 1.387 89 I HN 0.046 nan 8.210 nan 0.000 0.478 90 S N 7.173 122.808 115.700 -0.107 0.000 2.533 90 S HA 0.163 4.631 4.470 -0.002 0.000 0.282 90 S C -1.484 173.031 174.600 -0.142 0.000 1.304 90 S CA -1.027 57.104 58.200 -0.115 0.000 1.063 90 S CB 0.854 63.973 63.200 -0.136 0.000 0.881 90 S HN 0.370 nan 8.310 nan 0.000 0.493 91 P HA -0.103 nan 4.420 nan 0.000 0.219 91 P C 0.573 177.789 177.300 -0.140 0.000 1.146 91 P CA 1.032 64.082 63.100 -0.082 0.000 0.808 91 P CB -0.052 31.628 31.700 -0.034 0.000 0.779 92 D N -1.592 118.700 120.400 -0.181 0.000 2.336 92 D HA -0.062 4.577 4.640 -0.002 0.000 0.229 92 D C 0.909 176.877 176.300 -0.555 0.000 1.061 92 D CA 0.306 54.168 54.000 -0.231 0.000 0.875 92 D CB -0.534 40.185 40.800 -0.134 0.000 0.904 92 D HN 0.157 nan 8.370 nan 0.000 0.525 93 R N 0.088 120.167 120.500 -0.702 0.000 2.700 93 R HA 0.339 4.678 4.340 -0.002 0.000 0.377 93 R C -0.867 174.878 176.300 -0.926 0.000 1.130 93 R CA -0.260 55.003 56.100 -1.395 0.000 1.055 93 R CB 1.406 31.195 30.300 -0.852 0.000 1.387 93 R HN -0.010 nan 8.270 nan 0.000 0.580 94 V N 1.195 120.801 119.914 -0.513 0.000 2.588 94 V HA 0.390 4.509 4.120 -0.002 0.000 0.304 94 V C -1.052 175.062 176.094 0.034 0.000 1.042 94 V CA -0.885 61.346 62.300 -0.115 0.000 0.877 94 V CB 1.815 33.625 31.823 -0.022 0.000 0.996 94 V HN 0.092 nan 8.190 nan 0.000 0.425 95 Y N 4.313 124.768 120.300 0.258 0.000 2.429 95 Y HA 0.718 5.266 4.550 -0.003 0.000 0.342 95 Y C -0.015 175.921 175.900 0.060 0.000 1.004 95 Y CA -1.493 56.707 58.100 0.167 0.000 1.075 95 Y CB 1.974 40.518 38.460 0.140 0.000 1.214 95 Y HN 0.439 nan 8.280 nan 0.000 0.455 96 I N 3.728 124.400 120.570 0.170 0.000 2.468 96 I HA 0.290 4.459 4.170 -0.002 0.000 0.285 96 I C -0.822 175.108 176.117 -0.311 0.000 1.039 96 I CA -0.777 60.465 61.300 -0.097 0.000 1.074 96 I CB 1.309 39.192 38.000 -0.195 0.000 1.228 96 I HN 0.491 nan 8.210 nan 0.000 0.436 97 N N 5.608 124.119 118.700 -0.316 0.000 2.444 97 N HA 0.299 5.038 4.740 -0.002 0.000 0.271 97 N C -1.202 173.887 175.510 -0.701 0.000 1.069 97 N CA -0.168 52.610 53.050 -0.454 0.000 0.965 97 N CB 1.030 39.301 38.487 -0.360 0.000 1.092 97 N HN 0.336 nan 8.380 nan 0.000 0.476 98 Y N 1.807 121.853 120.300 -0.423 0.000 2.330 98 Y HA 0.320 4.868 4.550 -0.003 0.000 0.336 98 Y C -0.416 175.137 175.900 -0.578 0.000 1.036 98 Y CA -0.496 57.407 58.100 -0.328 0.000 1.125 98 Y CB 0.832 39.236 38.460 -0.093 0.000 1.194 98 Y HN 0.366 nan 8.280 nan 0.000 0.469 99 Y N 1.354 121.646 120.300 -0.013 0.000 2.331 99 Y HA 0.228 4.776 4.550 -0.003 0.000 0.334 99 Y C -0.439 175.483 175.900 0.037 0.000 0.960 99 Y CA -1.489 56.575 58.100 -0.060 0.000 1.130 99 Y CB 1.332 39.619 38.460 -0.289 0.000 1.164 99 Y HN 0.499 nan 8.280 nan 0.000 0.458 100 D N 4.313 124.820 120.400 0.178 0.000 2.393 100 D HA 0.186 4.825 4.640 -0.002 0.000 0.232 100 D C -0.528 175.861 176.300 0.148 0.000 1.192 100 D CA -0.127 53.956 54.000 0.138 0.000 0.882 100 D CB 0.512 41.365 40.800 0.088 0.000 1.038 100 D HN 0.310 nan 8.370 nan 0.000 0.499 101 M N 2.663 122.356 119.600 0.155 0.000 2.249 101 M HA 0.189 4.667 4.480 -0.002 0.000 0.351 101 M C 0.558 176.920 176.300 0.104 0.000 1.180 101 M CA -0.466 54.922 55.300 0.147 0.000 1.127 101 M CB 0.877 33.580 32.600 0.172 0.000 1.546 101 M HN 0.331 nan 8.290 nan 0.000 0.461 102 N N 1.118 119.877 118.700 0.099 0.000 2.530 102 N HA 0.195 4.934 4.740 -0.002 0.000 0.273 102 N C 0.603 176.178 175.510 0.108 0.000 1.173 102 N CA 0.155 53.257 53.050 0.087 0.000 0.967 102 N CB 1.427 39.961 38.487 0.079 0.000 1.109 102 N HN 0.735 nan 8.380 nan 0.000 0.453 103 A N 3.692 126.577 122.820 0.108 0.000 1.978 103 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 103 A C 1.970 179.669 177.584 0.192 0.000 1.170 103 A CA 1.953 54.091 52.037 0.169 0.000 0.636 103 A CB -0.605 18.486 19.000 0.153 0.000 0.810 103 A HN 0.788 nan 8.150 nan 0.000 0.448 104 A N -0.417 122.484 122.820 0.134 0.000 2.119 104 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 104 A C 1.430 179.072 177.584 0.096 0.000 1.153 104 A CA 1.213 53.316 52.037 0.110 0.000 0.692 104 A CB -0.544 18.510 19.000 0.090 0.000 0.799 104 A HN 0.704 nan 8.150 nan 0.000 0.458 105 N N -0.861 117.903 118.700 0.106 0.000 2.238 105 N HA 0.261 4.999 4.740 -0.002 0.000 0.222 105 N C -1.106 174.469 175.510 0.107 0.000 1.133 105 N CA -0.162 52.942 53.050 0.090 0.000 0.854 105 N CB 1.192 39.727 38.487 0.081 0.000 1.041 105 N HN 0.135 nan 8.380 nan 0.000 0.510 106 V N 0.899 120.909 119.914 0.159 0.000 2.407 106 V HA 0.526 4.645 4.120 -0.002 0.000 0.291 106 V C 0.503 176.693 176.094 0.160 0.000 1.018 106 V CA -0.973 61.451 62.300 0.206 0.000 0.842 106 V CB 1.326 33.360 31.823 0.351 0.000 0.996 106 V HN 0.114 nan 8.190 nan 0.000 0.426 107 G N 3.073 111.930 108.800 0.095 0.000 2.425 107 G HA2 0.590 4.549 3.960 -0.002 0.000 0.302 107 G HA3 0.590 4.549 3.960 -0.002 0.000 0.302 107 G C -1.584 173.373 174.900 0.094 0.000 1.159 107 G CA -0.446 44.670 45.100 0.027 0.000 0.865 107 G HN 0.854 nan 8.290 nan 0.000 0.515 108 W N 1.807 122.957 121.300 -0.251 0.000 3.818 108 W HA 0.383 5.044 4.660 0.002 0.000 0.283 108 W C -0.142 176.254 176.519 -0.205 0.000 1.265 108 W CA -0.824 56.391 57.345 -0.216 0.000 1.226 108 W CB 0.418 29.689 29.460 -0.314 0.000 1.281 108 W HN 0.835 nan 8.180 nan 0.000 0.539 109 N N 5.299 123.455 118.700 -0.907 0.000 2.714 109 N HA -0.302 4.437 4.740 -0.002 0.000 0.253 109 N C 0.239 175.429 175.510 -0.532 0.000 1.024 109 N CA 1.396 53.840 53.050 -1.010 0.000 0.726 109 N CB -0.715 36.571 38.487 -2.001 0.000 0.908 109 N HN 0.781 nan 8.380 nan 0.000 0.542 110 N N -1.961 116.544 118.700 -0.325 0.000 2.965 110 N HA -0.171 4.567 4.740 -0.002 0.000 0.232 110 N C -0.310 175.105 175.510 -0.159 0.000 0.913 110 N CA 1.497 54.425 53.050 -0.205 0.000 0.981 110 N CB -1.165 37.207 38.487 -0.192 0.000 1.077 110 N HN 0.601 nan 8.380 nan 0.000 0.589 111 S N -1.812 113.783 115.700 -0.176 0.000 3.341 111 S HA 0.753 5.221 4.470 -0.002 0.000 0.326 111 S C -0.416 174.111 174.600 -0.123 0.000 1.178 111 S CA 0.441 58.570 58.200 -0.119 0.000 1.002 111 S CB 1.380 64.518 63.200 -0.102 0.000 1.385 111 S HN 0.383 nan 8.310 nan 0.000 0.710 112 T N -1.096 113.393 114.554 -0.108 0.000 2.693 112 T HA 0.647 4.996 4.350 -0.002 0.000 0.278 112 T C -0.411 174.174 174.700 -0.191 0.000 0.994 112 T CA -0.387 61.632 62.100 -0.135 0.000 1.033 112 T CB 0.347 69.214 68.868 -0.002 0.000 1.342 112 T HN 0.310 nan 8.240 nan 0.000 0.538 113 F N 0.852 120.880 119.950 0.130 0.000 2.732 113 F HA 0.568 5.096 4.527 0.001 0.000 0.303 113 F C 1.432 177.274 175.800 0.069 0.000 1.110 113 F CA -0.629 57.432 58.000 0.103 0.000 1.355 113 F CB -0.153 38.881 39.000 0.056 0.000 1.081 113 F HN 0.733 nan 8.300 nan 0.000 0.565 114 A N 0.926 123.852 122.820 0.176 0.000 2.366 114 A HA 0.582 4.900 4.320 -0.002 0.000 0.322 114 A C 0.437 178.072 177.584 0.084 0.000 1.397 114 A CA -0.228 51.885 52.037 0.127 0.000 0.984 114 A CB -0.219 18.852 19.000 0.117 0.000 1.149 114 A HN 0.443 nan 8.150 nan 0.000 0.540 115 L N 1.218 122.480 121.223 0.066 0.000 2.808 115 L HA 0.210 4.548 4.340 -0.002 0.000 0.246 115 L C 1.218 178.070 176.870 -0.031 0.000 1.153 115 L CA 0.139 54.999 54.840 0.032 0.000 0.956 115 L CB 0.222 42.314 42.059 0.055 0.000 1.270 115 L HN 0.571 nan 8.230 nan 0.000 0.528 116 E N -1.036 119.111 120.200 -0.090 0.000 2.216 116 E HA 0.132 4.481 4.350 -0.002 0.000 0.192 116 E C 0.343 176.627 176.600 -0.528 0.000 0.973 116 E CA 0.739 56.946 56.400 -0.321 0.000 0.851 116 E CB 0.385 29.831 29.700 -0.423 0.000 0.804 116 E HN 0.315 nan 8.360 nan 0.000 0.477 117 H N 0.000 119.088 119.070 0.030 0.000 2.539 117 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 117 H CA 0.000 56.062 56.048 0.024 0.000 1.023 117 H CB 0.000 29.776 29.762 0.023 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496