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 1wm6_1_G DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL NLHGTAHGGF LYALADSAFA DATA SEQUENCE LASNTRGPAV ALSCRMDYFR PLGAGARVEA RAVEVNLSRR TATYRVEVVS DATA SEQUENCE EGKLVALFTG TVFRL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.340 176.300 0.067 0.000 2.045 3 D CA 0.000 54.025 54.000 0.042 0.000 0.868 3 D CB 0.000 40.825 40.800 0.041 0.000 0.688 4 P HA -0.102 nan 4.420 nan 0.000 0.216 4 P C 1.379 178.781 177.300 0.170 0.000 1.157 4 P CA 0.786 63.949 63.100 0.106 0.000 0.880 4 P CB 0.050 31.809 31.700 0.098 0.000 0.791 5 F N -1.018 118.946 119.950 0.023 0.000 2.259 5 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 5 F C 2.183 178.005 175.800 0.038 0.000 1.088 5 F CA 1.166 59.186 58.000 0.034 0.000 1.358 5 F CB -0.631 38.388 39.000 0.033 0.000 1.040 5 F HN -0.198 nan 8.300 nan 0.000 0.505 6 M N -0.342 119.274 119.600 0.026 0.000 2.132 6 M HA -0.197 4.282 4.480 -0.000 0.000 0.263 6 M C 2.286 178.549 176.300 -0.061 0.000 1.065 6 M CA 1.883 57.142 55.300 -0.070 0.000 1.122 6 M CB -0.560 32.031 32.600 -0.016 0.000 1.365 6 M HN 0.186 nan 8.290 nan 0.000 0.411 7 E N 0.687 120.881 120.200 -0.011 0.000 2.051 7 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 7 E C 1.879 178.478 176.600 -0.002 0.000 0.991 7 E CA 1.309 57.711 56.400 0.004 0.000 0.799 7 E CB -0.015 29.698 29.700 0.022 0.000 0.748 7 E HN 0.463 nan 8.360 nan 0.000 0.449 8 A N 0.575 123.389 122.820 -0.010 0.000 2.131 8 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 8 A C 1.923 179.492 177.584 -0.026 0.000 1.158 8 A CA 0.951 52.985 52.037 -0.005 0.000 0.665 8 A CB -0.263 18.761 19.000 0.041 0.000 0.795 8 A HN 0.341 nan 8.150 nan 0.000 0.460 9 L N -2.014 119.160 121.223 -0.081 0.000 2.731 9 L HA 0.275 4.615 4.340 -0.000 0.000 0.240 9 L C 1.345 178.321 176.870 0.177 0.000 1.120 9 L CA 0.388 55.254 54.840 0.043 0.000 0.913 9 L CB 0.157 42.103 42.059 -0.187 0.000 1.213 9 L HN 0.505 nan 8.230 nan 0.000 0.515 10 G N 1.754 110.602 108.800 0.081 0.000 2.256 10 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.272 10 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.272 10 G C -0.183 174.766 174.900 0.082 0.000 1.076 10 G CA -0.115 45.037 45.100 0.087 0.000 0.882 10 G HN 0.209 nan 8.290 nan 0.000 0.497 11 L N -0.024 121.217 121.223 0.030 0.000 2.295 11 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 11 L C 0.206 177.075 176.870 -0.002 0.000 1.035 11 L CA -1.040 53.803 54.840 0.006 0.000 0.806 11 L CB 1.409 43.435 42.059 -0.055 0.000 1.214 11 L HN -0.043 nan 8.230 nan 0.000 0.426 12 K N 2.413 122.815 120.400 0.002 0.000 2.208 12 K HA 0.538 4.858 4.320 -0.000 0.000 0.247 12 K C -0.792 175.804 176.600 -0.007 0.000 0.953 12 K CA -0.868 55.419 56.287 -0.000 0.000 0.837 12 K CB 2.616 35.121 32.500 0.009 0.000 1.131 12 K HN 0.200 nan 8.250 nan 0.000 0.431 13 V N 3.994 123.903 119.914 -0.008 0.000 2.334 13 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 13 V C 1.553 177.650 176.094 0.005 0.000 1.040 13 V CA -0.226 62.070 62.300 -0.006 0.000 0.866 13 V CB 0.123 31.937 31.823 -0.015 0.000 1.019 13 V HN 0.603 nan 8.190 nan 0.000 0.468 14 L N 3.313 124.550 121.223 0.024 0.000 2.209 14 L HA 0.191 4.531 4.340 -0.000 0.000 0.207 14 L C 0.930 177.844 176.870 0.073 0.000 1.094 14 L CA 0.961 55.826 54.840 0.041 0.000 0.790 14 L CB -0.046 42.045 42.059 0.053 0.000 0.932 14 L HN 0.625 nan 8.230 nan 0.000 0.447 15 H N -0.605 118.456 119.070 -0.016 0.000 2.961 15 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 15 H C -1.778 173.539 175.328 -0.018 0.000 1.190 15 H CA -0.774 55.267 56.048 -0.013 0.000 1.138 15 H CB 2.692 32.449 29.762 -0.008 0.000 1.816 15 H HN -0.150 nan 8.280 nan 0.000 0.551 16 L N 3.168 124.443 121.223 0.085 0.000 2.614 16 L HA 0.679 5.019 4.340 -0.000 0.000 0.264 16 L C -1.698 175.233 176.870 0.101 0.000 0.940 16 L CA -0.028 54.882 54.840 0.116 0.000 0.903 16 L CB 1.160 43.219 42.059 -0.001 0.000 1.306 16 L HN 0.789 nan 8.230 nan 0.000 0.410 17 A N 4.585 127.508 122.820 0.172 0.000 2.564 17 A HA 0.986 5.306 4.320 -0.000 0.000 0.288 17 A C -2.964 174.669 177.584 0.082 0.000 1.164 17 A CA -1.551 50.566 52.037 0.133 0.000 0.712 17 A CB 1.402 20.541 19.000 0.232 0.000 1.303 17 A HN 0.476 nan 8.150 nan 0.000 0.418 18 P HA 0.323 nan 4.420 nan 0.000 0.264 18 P C 0.764 178.111 177.300 0.079 0.000 1.229 18 P CA 2.153 65.286 63.100 0.055 0.000 0.780 18 P CB 0.407 32.133 31.700 0.042 0.000 0.808 19 G N 2.384 111.245 108.800 0.101 0.000 2.143 19 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 19 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 19 G C -0.207 174.822 174.900 0.214 0.000 0.991 19 G CA 0.213 45.432 45.100 0.198 0.000 0.689 19 G HN 0.656 nan 8.290 nan 0.000 0.522 20 E N -1.755 118.514 120.200 0.115 0.000 2.388 20 E HA 0.761 5.111 4.350 -0.000 0.000 0.280 20 E C -0.661 175.970 176.600 0.052 0.000 1.019 20 E CA -0.664 55.787 56.400 0.085 0.000 0.806 20 E CB 1.429 31.160 29.700 0.051 0.000 1.246 20 E HN 1.594 nan 8.360 nan 0.000 0.443 21 A N 1.072 123.905 122.820 0.022 0.000 2.612 21 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 21 A C -1.637 175.948 177.584 0.002 0.000 1.075 21 A CA -0.661 51.394 52.037 0.031 0.000 0.680 21 A CB 2.004 20.994 19.000 -0.016 0.000 1.279 21 A HN 0.389 nan 8.150 nan 0.000 0.411 22 V N 0.765 120.698 119.914 0.031 0.000 2.638 22 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 22 V C -0.783 175.311 176.094 -0.001 0.000 1.052 22 V CA -0.549 61.754 62.300 0.006 0.000 0.885 22 V CB 1.699 33.539 31.823 0.028 0.000 0.999 22 V HN 0.804 nan 8.190 nan 0.000 0.424 23 V N 3.585 123.477 119.914 -0.036 0.000 2.531 23 V HA 0.882 5.002 4.120 -0.000 0.000 0.301 23 V C 0.255 176.324 176.094 -0.041 0.000 1.034 23 V CA -0.356 61.917 62.300 -0.045 0.000 0.865 23 V CB 1.746 33.519 31.823 -0.084 0.000 0.995 23 V HN 1.041 nan 8.190 nan 0.000 0.424 24 A N 3.228 126.039 122.820 -0.016 0.000 2.313 24 A HA 1.073 5.393 4.320 -0.000 0.000 0.323 24 A C 0.207 177.804 177.584 0.023 0.000 1.133 24 A CA -0.002 52.037 52.037 0.004 0.000 0.847 24 A CB 1.911 20.923 19.000 0.020 0.000 1.308 24 A HN 1.448 nan 8.150 nan 0.000 0.475 25 G N -0.986 107.852 108.800 0.064 0.000 2.488 25 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 25 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 25 G C -1.751 173.253 174.900 0.175 0.000 1.339 25 G CA -0.223 44.958 45.100 0.134 0.000 0.803 25 G HN 0.864 nan 8.290 nan 0.000 0.482 26 E N -0.646 119.695 120.200 0.234 0.000 2.308 26 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 26 E C -0.978 175.733 176.600 0.185 0.000 0.890 26 E CA -0.713 55.792 56.400 0.175 0.000 0.754 26 E CB 2.552 32.306 29.700 0.090 0.000 1.207 26 E HN 0.330 nan 8.360 nan 0.000 0.426 27 V N 5.174 125.162 119.914 0.123 0.000 2.403 27 V HA 0.140 4.260 4.120 -0.000 0.000 0.265 27 V C 0.619 176.653 176.094 -0.100 0.000 1.034 27 V CA 0.378 62.673 62.300 -0.008 0.000 1.036 27 V CB -0.271 31.564 31.823 0.020 0.000 1.032 27 V HN 0.597 nan 8.190 nan 0.000 0.478 28 R N 3.496 123.811 120.500 -0.308 0.000 2.541 28 R HA 0.597 4.937 4.340 -0.000 0.000 0.254 28 R C 1.618 177.704 176.300 -0.357 0.000 1.130 28 R CA -0.170 55.681 56.100 -0.416 0.000 1.152 28 R CB 0.449 30.361 30.300 -0.647 0.000 1.222 28 R HN 0.610 nan 8.270 nan 0.000 0.579 29 A N 1.155 123.818 122.820 -0.261 0.000 1.933 29 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 29 A C 1.402 178.885 177.584 -0.168 0.000 1.175 29 A CA 1.937 53.874 52.037 -0.166 0.000 0.628 29 A CB -0.562 18.367 19.000 -0.118 0.000 0.814 29 A HN 0.870 nan 8.150 nan 0.000 0.444 30 D N -1.255 118.993 120.400 -0.253 0.000 2.363 30 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 30 D C 1.008 177.265 176.300 -0.071 0.000 1.020 30 D CA 0.824 54.728 54.000 -0.160 0.000 0.892 30 D CB -0.818 39.889 40.800 -0.154 0.000 0.900 30 D HN 0.769 nan 8.370 nan 0.000 0.531 31 H N -0.455 118.485 119.070 -0.216 0.000 2.575 31 H HA 0.280 4.836 4.556 -0.000 0.000 0.267 31 H C 0.733 175.981 175.328 -0.133 0.000 0.966 31 H CA -0.546 55.308 56.048 -0.322 0.000 1.165 31 H CB 0.860 30.102 29.762 -0.867 0.000 1.433 31 H HN -0.004 nan 8.280 nan 0.000 0.544 32 L N 1.680 122.924 121.223 0.034 0.000 2.468 32 L HA 0.130 4.470 4.340 -0.000 0.000 0.254 32 L C 0.349 177.298 176.870 0.132 0.000 1.171 32 L CA -0.718 54.165 54.840 0.072 0.000 0.809 32 L CB 0.557 42.633 42.059 0.028 0.000 1.155 32 L HN 0.341 nan 8.230 nan 0.000 0.473 33 N N -0.497 118.295 118.700 0.153 0.000 2.592 33 N HA 0.357 5.097 4.740 -0.000 0.000 0.292 33 N C 0.547 176.143 175.510 0.142 0.000 1.260 33 N CA -0.917 52.255 53.050 0.202 0.000 0.910 33 N CB 0.539 39.138 38.487 0.187 0.000 1.257 33 N HN 0.449 nan 8.380 nan 0.000 0.569 34 L N -1.113 120.202 121.223 0.154 0.000 2.089 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 34 L C 1.030 177.874 176.870 -0.042 0.000 1.079 34 L CA 1.698 56.567 54.840 0.047 0.000 0.758 34 L CB -0.715 41.355 42.059 0.019 0.000 0.891 34 L HN 0.623 nan 8.230 nan 0.000 0.433 35 H N -0.796 118.277 119.070 0.005 0.000 2.539 35 H HA 0.188 4.744 4.556 -0.000 0.000 0.267 35 H C 1.572 176.900 175.328 0.000 0.000 0.982 35 H CA 0.493 56.540 56.048 -0.003 0.000 1.146 35 H CB 0.103 29.856 29.762 -0.014 0.000 1.382 35 H HN 0.361 nan 8.280 nan 0.000 0.577 36 G N 0.596 109.453 108.800 0.094 0.000 2.176 36 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 36 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 36 G C 0.671 175.605 174.900 0.056 0.000 0.979 36 G CA 0.508 45.642 45.100 0.057 0.000 0.641 36 G HN 0.641 nan 8.290 nan 0.000 0.530 37 T N -1.842 112.753 114.554 0.068 0.000 2.949 37 T HA 0.832 5.182 4.350 -0.000 0.000 0.287 37 T C 0.571 175.311 174.700 0.066 0.000 1.034 37 T CA 0.297 62.429 62.100 0.053 0.000 1.018 37 T CB 1.993 70.881 68.868 0.034 0.000 1.135 37 T HN 1.772 nan 8.240 nan 0.000 0.532 38 A N 1.893 124.763 122.820 0.084 0.000 2.546 38 A HA 0.165 4.485 4.320 -0.000 0.000 0.243 38 A C 0.560 178.241 177.584 0.161 0.000 1.063 38 A CA -0.148 51.974 52.037 0.142 0.000 0.757 38 A CB -0.674 18.461 19.000 0.225 0.000 0.991 38 A HN 0.937 nan 8.150 nan 0.000 0.503 39 H N 2.275 121.418 119.070 0.123 0.000 2.848 39 H HA 0.109 4.665 4.556 -0.000 0.000 0.341 39 H C 1.635 177.038 175.328 0.124 0.000 1.060 39 H CA 1.082 57.190 56.048 0.101 0.000 1.444 39 H CB 1.080 30.914 29.762 0.121 0.000 1.446 39 H HN 0.722 nan 8.280 nan 0.000 0.583 40 G N 3.377 112.058 108.800 -0.199 0.000 2.475 40 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 40 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 40 G C 1.653 176.756 174.900 0.339 0.000 1.125 40 G CA 0.669 45.720 45.100 -0.083 0.000 0.755 40 G HN 0.720 nan 8.290 nan 0.000 0.565 41 G N 0.141 109.297 108.800 0.594 0.000 2.422 41 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 41 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 41 G C 1.550 176.689 174.900 0.399 0.000 1.140 41 G CA 0.884 46.265 45.100 0.469 0.000 0.775 41 G HN 0.380 nan 8.290 nan 0.000 0.545 42 F N 1.328 121.423 119.950 0.243 0.000 2.084 42 F HA 0.080 4.607 4.527 -0.000 0.000 0.296 42 F C 2.454 178.306 175.800 0.086 0.000 1.111 42 F CA 1.065 59.103 58.000 0.064 0.000 1.224 42 F CB -0.396 38.583 39.000 -0.035 0.000 0.991 42 F HN 0.035 nan 8.300 nan 0.000 0.471 43 L N -0.861 120.387 121.223 0.041 0.000 2.042 43 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 43 L C 2.459 179.307 176.870 -0.036 0.000 1.076 43 L CA 1.926 56.735 54.840 -0.051 0.000 0.749 43 L CB -1.178 41.016 42.059 0.225 0.000 0.893 43 L HN 0.279 nan 8.230 nan 0.000 0.432 44 Y N 0.756 121.086 120.300 0.050 0.000 2.181 44 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 44 Y C 2.510 178.394 175.900 -0.026 0.000 1.146 44 Y CA 1.250 59.391 58.100 0.068 0.000 1.164 44 Y CB -0.322 38.252 38.460 0.191 0.000 0.982 44 Y HN 0.098 nan 8.280 nan 0.000 0.515 45 A N 0.315 123.261 122.820 0.210 0.000 1.908 45 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 45 A C 2.198 179.676 177.584 -0.177 0.000 1.181 45 A CA 1.874 53.988 52.037 0.127 0.000 0.627 45 A CB -1.302 17.802 19.000 0.174 0.000 0.818 45 A HN 0.585 nan 8.150 nan 0.000 0.445 46 L N -0.206 120.783 121.223 -0.390 0.000 1.994 46 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 46 L C 2.653 179.300 176.870 -0.371 0.000 1.071 46 L CA 2.490 57.074 54.840 -0.426 0.000 0.745 46 L CB -0.973 40.749 42.059 -0.560 0.000 0.892 46 L HN 0.330 nan 8.230 nan 0.000 0.431 47 A N -0.788 121.757 122.820 -0.459 0.000 1.877 47 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 47 A C 2.111 179.151 177.584 -0.905 0.000 1.186 47 A CA 1.908 53.538 52.037 -0.679 0.000 0.620 47 A CB -1.180 17.337 19.000 -0.805 0.000 0.822 47 A HN 0.616 nan 8.150 nan 0.000 0.443 48 D N -0.581 119.298 120.400 -0.869 0.000 2.149 48 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 48 D C 2.086 178.285 176.300 -0.168 0.000 0.990 48 D CA 1.649 55.339 54.000 -0.516 0.000 0.839 48 D CB 0.005 40.654 40.800 -0.251 0.000 0.948 48 D HN 0.361 nan 8.370 nan 0.000 0.460 49 S N -0.505 115.087 115.700 -0.180 0.000 2.355 49 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 49 S C 2.095 176.612 174.600 -0.139 0.000 1.031 49 S CA 1.033 59.165 58.200 -0.112 0.000 0.993 49 S CB -0.452 62.687 63.200 -0.101 0.000 0.859 49 S HN 0.467 nan 8.310 nan 0.000 0.453 50 A N 1.038 123.752 122.820 -0.176 0.000 1.933 50 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 50 A C 1.885 179.386 177.584 -0.139 0.000 1.175 50 A CA 1.355 53.305 52.037 -0.146 0.000 0.628 50 A CB -0.798 18.111 19.000 -0.151 0.000 0.814 50 A HN 0.501 nan 8.150 nan 0.000 0.444 51 F N 1.285 121.024 119.950 -0.352 0.000 2.075 51 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 51 F C 2.447 178.062 175.800 -0.309 0.000 1.113 51 F CA 1.197 58.998 58.000 -0.332 0.000 1.218 51 F CB -0.788 37.987 39.000 -0.375 0.000 0.984 51 F HN 0.233 nan 8.300 nan 0.000 0.472 52 A N 0.832 123.388 122.820 -0.440 0.000 1.902 52 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 52 A C 2.390 179.752 177.584 -0.370 0.000 1.181 52 A CA 1.809 53.556 52.037 -0.483 0.000 0.623 52 A CB -1.243 17.623 19.000 -0.223 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.443 53 L N -0.859 120.212 121.223 -0.253 0.000 2.017 53 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 53 L C 3.145 179.886 176.870 -0.216 0.000 1.073 53 L CA 1.126 55.855 54.840 -0.184 0.000 0.745 53 L CB -0.551 41.437 42.059 -0.118 0.000 0.894 53 L HN 0.449 nan 8.230 nan 0.000 0.432 54 A N 0.147 122.802 122.820 -0.275 0.000 1.858 54 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 54 A C 2.531 179.855 177.584 -0.434 0.000 1.190 54 A CA 2.245 54.111 52.037 -0.284 0.000 0.617 54 A CB -0.874 17.963 19.000 -0.271 0.000 0.827 54 A HN 0.528 nan 8.150 nan 0.000 0.443 55 S N 0.237 115.447 115.700 -0.816 0.000 2.368 55 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 55 S C 1.561 175.992 174.600 -0.281 0.000 1.030 55 S CA 1.275 59.071 58.200 -0.674 0.000 0.999 55 S CB -0.753 61.955 63.200 -0.821 0.000 0.844 55 S HN 0.567 nan 8.310 nan 0.000 0.459 56 N N 1.915 120.446 118.700 -0.281 0.000 2.609 56 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 56 N C 1.497 176.943 175.510 -0.107 0.000 1.157 56 N CA 1.427 54.375 53.050 -0.169 0.000 0.918 56 N CB -0.387 38.003 38.487 -0.161 0.000 0.978 56 N HN 0.861 nan 8.380 nan 0.000 0.448 57 T N -2.356 112.143 114.554 -0.093 0.000 3.088 57 T HA 0.132 4.482 4.350 -0.000 0.000 0.259 57 T C 1.545 176.234 174.700 -0.019 0.000 1.122 57 T CA 0.257 62.330 62.100 -0.044 0.000 1.095 57 T CB 0.245 69.100 68.868 -0.021 0.000 0.930 57 T HN -0.037 nan 8.240 nan 0.000 0.508 58 R N 1.147 121.638 120.500 -0.015 0.000 2.290 58 R HA 0.500 4.840 4.340 -0.000 0.000 0.197 58 R C 1.274 177.562 176.300 -0.021 0.000 0.913 58 R CA 0.611 56.714 56.100 0.005 0.000 1.040 58 R CB 0.238 30.567 30.300 0.048 0.000 0.992 58 R HN 0.605 nan 8.270 nan 0.000 0.500 59 G N 1.471 110.244 108.800 -0.044 0.000 2.351 59 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.353 59 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.353 59 G C -2.998 171.855 174.900 -0.080 0.000 1.358 59 G CA -1.215 43.851 45.100 -0.057 0.000 0.995 59 G HN -0.167 nan 8.290 nan 0.000 0.611 60 P HA 0.431 nan 4.420 nan 0.000 0.262 60 P C -0.126 177.098 177.300 -0.127 0.000 1.182 60 P CA 0.993 64.034 63.100 -0.097 0.000 0.761 60 P CB 1.172 32.821 31.700 -0.086 0.000 0.795 61 A N 3.194 125.941 122.820 -0.121 0.000 2.574 61 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 61 A C -1.401 176.138 177.584 -0.074 0.000 1.062 61 A CA -0.714 51.251 52.037 -0.119 0.000 0.686 61 A CB 2.073 21.005 19.000 -0.113 0.000 1.285 61 A HN 0.419 nan 8.150 nan 0.000 0.403 62 V N 1.378 121.293 119.914 0.002 0.000 2.604 62 V HA 0.771 4.891 4.120 -0.000 0.000 0.305 62 V C 0.496 176.676 176.094 0.143 0.000 1.043 62 V CA -0.026 62.314 62.300 0.066 0.000 0.888 62 V CB 1.513 33.403 31.823 0.112 0.000 0.995 62 V HN 2.002 nan 8.190 nan 0.000 0.429 63 A N 5.917 128.835 122.820 0.163 0.000 2.511 63 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 63 A C 0.456 178.182 177.584 0.237 0.000 1.069 63 A CA 0.198 52.413 52.037 0.296 0.000 0.763 63 A CB 0.291 19.539 19.000 0.413 0.000 1.001 63 A HN 0.999 nan 8.150 nan 0.000 0.498 64 L N 1.323 122.687 121.223 0.234 0.000 2.670 64 L HA 0.248 4.588 4.340 -0.000 0.000 0.177 64 L C 1.099 178.031 176.870 0.104 0.000 1.181 64 L CA 0.639 55.567 54.840 0.146 0.000 0.856 64 L CB -0.017 42.119 42.059 0.128 0.000 1.205 64 L HN 0.667 nan 8.230 nan 0.000 0.506 65 S N -0.942 114.809 115.700 0.085 0.000 2.557 65 S HA 0.578 5.048 4.470 -0.000 0.000 0.291 65 S C -1.142 173.411 174.600 -0.078 0.000 1.116 65 S CA -0.630 57.576 58.200 0.011 0.000 0.992 65 S CB 1.304 64.497 63.200 -0.013 0.000 1.028 65 S HN 0.234 nan 8.310 nan 0.000 0.484 66 C N 3.784 123.002 119.300 -0.137 0.000 2.626 66 C HA 0.717 5.177 4.460 -0.000 0.000 0.310 66 C C -0.288 174.485 174.990 -0.361 0.000 1.191 66 C CA -0.902 57.877 59.018 -0.399 0.000 1.517 66 C CB 1.509 29.028 27.740 -0.367 0.000 2.102 66 C HN 0.978 nan 8.230 nan 0.000 0.479 67 R N 2.238 122.397 120.500 -0.569 0.000 2.599 67 R HA 0.777 5.117 4.340 -0.000 0.000 0.295 67 R C -1.371 174.662 176.300 -0.445 0.000 0.963 67 R CA -0.537 55.342 56.100 -0.369 0.000 0.883 67 R CB 1.456 31.594 30.300 -0.269 0.000 1.171 67 R HN 0.762 nan 8.270 nan 0.000 0.450 68 M N 3.591 123.030 119.600 -0.269 0.000 2.197 68 M HA 0.359 4.839 4.480 -0.000 0.000 0.301 68 M C -1.841 174.163 176.300 -0.494 0.000 0.987 68 M CA -0.262 54.836 55.300 -0.337 0.000 0.921 68 M CB 1.780 34.272 32.600 -0.180 0.000 1.569 68 M HN 0.456 nan 8.290 nan 0.000 0.431 69 D N 4.738 124.794 120.400 -0.574 0.000 2.381 69 D HA 0.228 4.868 4.640 -0.000 0.000 0.235 69 D C -1.378 174.313 176.300 -1.016 0.000 1.068 69 D CA 0.078 53.720 54.000 -0.596 0.000 0.832 69 D CB 0.849 41.432 40.800 -0.361 0.000 1.101 69 D HN 0.501 nan 8.370 nan 0.000 0.515 70 Y N 1.806 121.847 120.300 -0.433 0.000 2.365 70 Y HA 0.134 4.684 4.550 -0.000 0.000 0.340 70 Y C 0.796 176.544 175.900 -0.253 0.000 1.016 70 Y CA -0.437 57.449 58.100 -0.356 0.000 1.196 70 Y CB 0.456 38.837 38.460 -0.130 0.000 1.167 70 Y HN 0.310 nan 8.280 nan 0.000 0.509 71 F N 0.454 120.495 119.950 0.152 0.000 2.532 71 F HA 0.342 4.869 4.527 -0.000 0.000 0.278 71 F C 0.450 176.302 175.800 0.086 0.000 0.975 71 F CA -0.370 57.686 58.000 0.092 0.000 1.292 71 F CB 0.027 39.059 39.000 0.054 0.000 1.112 71 F HN 0.137 nan 8.300 nan 0.000 0.703 72 R N 1.204 121.870 120.500 0.277 0.000 2.621 72 R HA 0.424 4.764 4.340 -0.000 0.000 0.292 72 R C -2.720 173.662 176.300 0.137 0.000 0.969 72 R CA -1.873 54.333 56.100 0.176 0.000 0.887 72 R CB 1.465 31.859 30.300 0.157 0.000 1.180 72 R HN -0.121 nan 8.270 nan 0.000 0.450 73 P HA 0.226 nan 4.420 nan 0.000 0.278 73 P C -0.827 176.522 177.300 0.081 0.000 1.238 73 P CA -0.292 62.851 63.100 0.072 0.000 0.794 73 P CB 1.212 32.935 31.700 0.038 0.000 0.955 74 L N 1.209 122.486 121.223 0.090 0.000 2.342 74 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 74 L C 0.915 177.831 176.870 0.076 0.000 1.008 74 L CA -0.692 54.205 54.840 0.095 0.000 0.818 74 L CB 2.166 44.304 42.059 0.132 0.000 1.296 74 L HN 0.503 nan 8.230 nan 0.000 0.427 75 G N 0.342 109.179 108.800 0.062 0.000 2.597 75 G HA2 0.647 4.607 3.960 -0.000 0.000 0.317 75 G HA3 0.647 4.607 3.960 -0.000 0.000 0.317 75 G C -0.684 174.235 174.900 0.032 0.000 1.230 75 G CA -0.600 44.526 45.100 0.043 0.000 0.996 75 G HN 0.743 nan 8.290 nan 0.000 0.490 76 A N -1.136 121.690 122.820 0.010 0.000 2.540 76 A HA 0.501 4.821 4.320 -0.000 0.000 0.239 76 A C 1.598 179.181 177.584 -0.003 0.000 1.061 76 A CA 1.498 53.527 52.037 -0.014 0.000 0.758 76 A CB -0.360 18.622 19.000 -0.031 0.000 0.991 76 A HN 2.604 nan 8.150 nan 0.000 0.502 77 G N 0.868 109.665 108.800 -0.005 0.000 2.258 77 G HA2 0.142 4.102 3.960 -0.000 0.000 0.233 77 G HA3 0.142 4.102 3.960 -0.000 0.000 0.233 77 G C 0.684 175.602 174.900 0.030 0.000 1.006 77 G CA 0.386 45.490 45.100 0.007 0.000 0.620 77 G HN 2.297 nan 8.290 nan 0.000 0.511 78 A N 0.836 123.683 122.820 0.045 0.000 2.524 78 A HA 0.585 4.905 4.320 -0.000 0.000 0.250 78 A C 0.747 178.382 177.584 0.085 0.000 1.078 78 A CA 0.445 52.521 52.037 0.065 0.000 0.761 78 A CB 0.037 19.085 19.000 0.081 0.000 1.012 78 A HN 0.533 nan 8.150 nan 0.000 0.500 79 R N 2.054 122.597 120.500 0.073 0.000 2.205 79 R HA 0.397 4.737 4.340 -0.000 0.000 0.342 79 R C -0.491 175.858 176.300 0.082 0.000 1.058 79 R CA -0.250 55.896 56.100 0.077 0.000 0.904 79 R CB 1.180 31.512 30.300 0.055 0.000 1.089 79 R HN 0.497 nan 8.270 nan 0.000 0.471 80 V N 2.388 122.365 119.914 0.105 0.000 2.732 80 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 80 V C -0.524 175.598 176.094 0.046 0.000 1.053 80 V CA -0.478 61.874 62.300 0.085 0.000 0.957 80 V CB 1.973 33.868 31.823 0.121 0.000 1.018 80 V HN 0.761 nan 8.190 nan 0.000 0.452 81 E N 2.953 123.165 120.200 0.020 0.000 2.293 81 E HA 0.766 5.116 4.350 -0.000 0.000 0.270 81 E C -1.287 175.293 176.600 -0.034 0.000 0.879 81 E CA -0.838 55.559 56.400 -0.005 0.000 0.756 81 E CB 2.155 31.859 29.700 0.007 0.000 1.208 81 E HN 0.932 nan 8.360 nan 0.000 0.428 82 A N 3.728 126.510 122.820 -0.063 0.000 2.311 82 A HA 0.556 4.876 4.320 -0.000 0.000 0.306 82 A C -0.857 176.681 177.584 -0.077 0.000 1.189 82 A CA -0.650 51.329 52.037 -0.097 0.000 0.791 82 A CB 0.647 19.544 19.000 -0.172 0.000 1.172 82 A HN 0.569 nan 8.150 nan 0.000 0.481 83 R N 1.670 122.138 120.500 -0.054 0.000 2.295 83 R HA 0.632 4.972 4.340 -0.000 0.000 0.324 83 R C -0.250 176.039 176.300 -0.018 0.000 0.968 83 R CA -0.207 55.871 56.100 -0.037 0.000 0.837 83 R CB 2.013 32.297 30.300 -0.027 0.000 1.133 83 R HN 0.736 nan 8.270 nan 0.000 0.450 84 A N 3.119 125.936 122.820 -0.005 0.000 2.288 84 A HA 0.601 4.921 4.320 -0.000 0.000 0.320 84 A C -0.191 177.464 177.584 0.118 0.000 1.217 84 A CA -0.692 51.383 52.037 0.064 0.000 0.840 84 A CB 0.916 19.942 19.000 0.042 0.000 1.179 84 A HN 0.547 nan 8.150 nan 0.000 0.504 85 V N 0.327 120.347 119.914 0.177 0.000 2.823 85 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 85 V C -0.253 175.970 176.094 0.215 0.000 1.072 85 V CA -0.875 61.522 62.300 0.161 0.000 0.937 85 V CB 1.577 33.441 31.823 0.068 0.000 1.013 85 V HN 0.923 nan 8.190 nan 0.000 0.430 86 E N 1.873 122.146 120.200 0.122 0.000 2.257 86 E HA 0.383 4.733 4.350 -0.000 0.000 0.278 86 E C 0.113 176.597 176.600 -0.193 0.000 1.049 86 E CA -0.287 55.983 56.400 -0.218 0.000 0.876 86 E CB 1.767 31.378 29.700 -0.148 0.000 1.035 86 E HN 0.669 nan 8.360 nan 0.000 0.419 87 V N 3.931 123.687 119.914 -0.263 0.000 2.949 87 V HA 0.075 4.195 4.120 -0.000 0.000 0.245 87 V C 0.329 176.339 176.094 -0.140 0.000 1.086 87 V CA 0.574 62.792 62.300 -0.138 0.000 1.097 87 V CB -0.174 31.598 31.823 -0.085 0.000 0.762 87 V HN 0.698 nan 8.190 nan 0.000 0.470 88 N N -0.307 118.268 118.700 -0.209 0.000 2.452 88 N HA 0.430 5.170 4.740 -0.000 0.000 0.277 88 N C -1.837 173.579 175.510 -0.157 0.000 1.078 88 N CA -0.452 52.516 53.050 -0.137 0.000 0.947 88 N CB 1.893 40.332 38.487 -0.079 0.000 1.655 88 N HN 0.025 nan 8.380 nan 0.000 0.490 89 L N 2.366 123.534 121.223 -0.091 0.000 2.349 89 L HA 0.744 5.084 4.340 -0.000 0.000 0.278 89 L C -1.023 175.839 176.870 -0.013 0.000 0.996 89 L CA -0.009 54.801 54.840 -0.050 0.000 0.825 89 L CB 1.422 43.461 42.059 -0.033 0.000 1.243 89 L HN 0.604 nan 8.230 nan 0.000 0.412 90 S N 3.429 119.135 115.700 0.011 0.000 2.677 90 S HA 0.507 4.977 4.470 -0.000 0.000 0.304 90 S C 0.854 175.473 174.600 0.031 0.000 1.108 90 S CA -0.686 57.528 58.200 0.022 0.000 0.944 90 S CB 2.104 65.325 63.200 0.034 0.000 1.127 90 S HN 0.733 nan 8.310 nan 0.000 0.511 91 R N 0.426 120.945 120.500 0.031 0.000 2.103 91 R HA -0.048 4.292 4.340 -0.000 0.000 0.242 91 R C 0.864 177.186 176.300 0.036 0.000 1.142 91 R CA 1.567 57.684 56.100 0.029 0.000 0.960 91 R CB 0.028 30.347 30.300 0.031 0.000 0.858 91 R HN 0.347 nan 8.270 nan 0.000 0.439 92 R N -0.327 120.219 120.500 0.077 0.000 2.476 92 R HA 0.145 4.485 4.340 -0.000 0.000 0.276 92 R C -0.058 176.358 176.300 0.194 0.000 0.941 92 R CA 0.577 56.752 56.100 0.125 0.000 1.088 92 R CB 1.371 31.823 30.300 0.253 0.000 1.216 92 R HN 0.347 nan 8.270 nan 0.000 0.533 93 T N -2.325 112.317 114.554 0.148 0.000 2.883 93 T HA 0.861 5.211 4.350 -0.000 0.000 0.301 93 T C -0.984 173.787 174.700 0.118 0.000 1.158 93 T CA -0.867 61.335 62.100 0.169 0.000 1.007 93 T CB 2.716 71.682 68.868 0.164 0.000 1.186 93 T HN 0.060 nan 8.240 nan 0.000 0.499 94 A N 0.887 123.800 122.820 0.155 0.000 2.574 94 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 94 A C -0.575 177.104 177.584 0.159 0.000 1.062 94 A CA -0.865 51.240 52.037 0.112 0.000 0.686 94 A CB 1.777 20.907 19.000 0.217 0.000 1.285 94 A HN 0.923 nan 8.150 nan 0.000 0.403 95 T N 1.543 116.054 114.554 -0.071 0.000 2.861 95 T HA 0.681 5.031 4.350 -0.000 0.000 0.287 95 T C -1.537 173.033 174.700 -0.217 0.000 1.003 95 T CA 0.014 62.132 62.100 0.029 0.000 0.977 95 T CB 0.639 69.509 68.868 0.004 0.000 0.996 95 T HN 0.413 nan 8.240 nan 0.000 0.448 96 Y N 0.939 121.376 120.300 0.228 0.000 2.499 96 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 96 Y C 0.274 176.267 175.900 0.155 0.000 0.987 96 Y CA -1.335 56.897 58.100 0.220 0.000 1.044 96 Y CB 1.675 40.363 38.460 0.380 0.000 1.245 96 Y HN 0.457 nan 8.280 nan 0.000 0.461 97 R N 1.515 122.165 120.500 0.249 0.000 2.393 97 R HA 0.818 5.158 4.340 -0.000 0.000 0.310 97 R C -2.111 174.300 176.300 0.185 0.000 0.968 97 R CA -0.595 55.609 56.100 0.173 0.000 0.867 97 R CB 1.092 31.446 30.300 0.092 0.000 1.124 97 R HN 0.577 nan 8.270 nan 0.000 0.450 98 V N 4.168 124.190 119.914 0.180 0.000 2.443 98 V HA 0.268 4.388 4.120 -0.000 0.000 0.293 98 V C -0.583 175.531 176.094 0.034 0.000 1.021 98 V CA -0.764 61.569 62.300 0.055 0.000 0.848 98 V CB 1.537 33.267 31.823 -0.156 0.000 0.998 98 V HN 0.843 nan 8.190 nan 0.000 0.424 99 E N 3.134 123.346 120.200 0.020 0.000 2.167 99 E HA 0.435 4.785 4.350 -0.000 0.000 0.284 99 E C -0.924 175.674 176.600 -0.003 0.000 1.016 99 E CA -0.468 55.950 56.400 0.030 0.000 0.817 99 E CB 2.133 31.859 29.700 0.043 0.000 1.080 99 E HN 0.482 nan 8.360 nan 0.000 0.397 100 V N 4.904 124.818 119.914 -0.001 0.000 2.334 100 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 100 V C -0.131 175.982 176.094 0.033 0.000 1.040 100 V CA -0.525 61.767 62.300 -0.015 0.000 0.866 100 V CB 0.939 32.740 31.823 -0.037 0.000 1.019 100 V HN 0.383 nan 8.190 nan 0.000 0.468 101 V N 3.939 123.869 119.914 0.028 0.000 2.555 101 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 101 V C 0.101 176.223 176.094 0.046 0.000 1.038 101 V CA -0.274 62.053 62.300 0.045 0.000 0.887 101 V CB 2.080 33.924 31.823 0.035 0.000 0.991 101 V HN 0.776 nan 8.190 nan 0.000 0.434 102 S N 3.359 119.094 115.700 0.058 0.000 2.774 102 S HA 0.434 4.904 4.470 -0.000 0.000 0.297 102 S C -0.201 174.430 174.600 0.052 0.000 1.143 102 S CA -0.466 57.769 58.200 0.060 0.000 1.090 102 S CB 0.169 63.414 63.200 0.076 0.000 1.019 102 S HN 0.890 nan 8.310 nan 0.000 0.482 103 E N 2.828 123.054 120.200 0.043 0.000 2.246 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.211 103 E C 0.862 177.482 176.600 0.033 0.000 1.278 103 E CA 0.602 57.024 56.400 0.036 0.000 0.694 103 E CB -1.654 28.067 29.700 0.036 0.000 1.166 103 E HN 1.340 nan 8.360 nan 0.000 0.370 104 G N -0.119 108.700 108.800 0.031 0.000 2.196 104 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 104 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 104 G C 0.147 175.066 174.900 0.032 0.000 0.975 104 G CA 0.960 46.077 45.100 0.027 0.000 0.648 104 G HN 0.179 nan 8.290 nan 0.000 0.538 105 K N -0.236 120.190 120.400 0.044 0.000 2.244 105 K HA 0.544 4.864 4.320 -0.000 0.000 0.260 105 K C -0.291 176.355 176.600 0.078 0.000 0.951 105 K CA -1.219 55.101 56.287 0.054 0.000 0.826 105 K CB 2.040 34.575 32.500 0.059 0.000 1.108 105 K HN 0.161 nan 8.250 nan 0.000 0.433 106 L N 4.724 126.002 121.223 0.092 0.000 2.407 106 L HA 0.046 4.386 4.340 -0.000 0.000 0.282 106 L C 0.794 177.812 176.870 0.246 0.000 1.110 106 L CA 0.427 55.358 54.840 0.153 0.000 0.863 106 L CB 0.390 42.539 42.059 0.150 0.000 1.207 106 L HN 0.470 nan 8.230 nan 0.000 0.454 107 V N 4.673 124.702 119.914 0.193 0.000 2.488 107 V HA 0.298 4.418 4.120 -0.000 0.000 0.246 107 V C 0.958 177.134 176.094 0.136 0.000 1.046 107 V CA 1.128 63.538 62.300 0.183 0.000 1.053 107 V CB -0.709 31.186 31.823 0.121 0.000 0.679 107 V HN 0.905 nan 8.190 nan 0.000 0.458 108 A N -0.575 122.259 122.820 0.025 0.000 2.605 108 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 108 A C -1.976 175.472 177.584 -0.227 0.000 1.062 108 A CA -0.415 51.397 52.037 -0.374 0.000 0.682 108 A CB 1.580 20.385 19.000 -0.324 0.000 1.278 108 A HN 0.086 nan 8.150 nan 0.000 0.410 109 L N 1.128 122.106 121.223 -0.409 0.000 2.341 109 L HA 0.884 5.224 4.340 -0.000 0.000 0.278 109 L C -1.384 175.426 176.870 -0.100 0.000 1.005 109 L CA -0.578 54.220 54.840 -0.070 0.000 0.818 109 L CB 1.254 43.399 42.059 0.144 0.000 1.259 109 L HN 0.722 nan 8.230 nan 0.000 0.418 110 F N 3.509 123.343 119.950 -0.194 0.000 2.507 110 F HA 0.743 5.270 4.527 -0.000 0.000 0.325 110 F C -0.745 174.934 175.800 -0.201 0.000 1.116 110 F CA -0.175 57.680 58.000 -0.242 0.000 0.930 110 F CB 1.991 40.807 39.000 -0.306 0.000 1.146 110 F HN 0.499 nan 8.300 nan 0.000 0.447 111 T N 4.528 118.739 114.554 -0.572 0.000 2.841 111 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 111 T C -0.330 173.929 174.700 -0.734 0.000 0.991 111 T CA -0.746 61.121 62.100 -0.387 0.000 0.966 111 T CB 1.315 70.045 68.868 -0.230 0.000 0.962 111 T HN 0.931 nan 8.240 nan 0.000 0.438 112 G N 1.370 109.882 108.800 -0.480 0.000 2.620 112 G HA2 0.640 4.600 3.960 -0.000 0.000 0.301 112 G HA3 0.640 4.600 3.960 -0.000 0.000 0.301 112 G C -1.029 173.897 174.900 0.043 0.000 1.347 112 G CA -0.571 44.179 45.100 -0.583 0.000 0.971 112 G HN 0.596 nan 8.290 nan 0.000 0.488 113 T N 0.530 115.186 114.554 0.171 0.000 2.841 113 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 113 T C 0.176 175.124 174.700 0.412 0.000 1.000 113 T CA -0.426 61.855 62.100 0.302 0.000 0.977 113 T CB 1.572 70.526 68.868 0.143 0.000 0.979 113 T HN 1.033 nan 8.240 nan 0.000 0.446 114 V N 0.875 121.031 119.914 0.404 0.000 3.019 114 V HA 0.798 4.918 4.120 -0.000 0.000 0.317 114 V C -0.890 175.382 176.094 0.296 0.000 1.094 114 V CA -1.336 61.153 62.300 0.314 0.000 1.000 114 V CB 1.842 33.772 31.823 0.178 0.000 1.060 114 V HN 0.853 nan 8.190 nan 0.000 0.443 115 F N 2.264 122.267 119.950 0.089 0.000 2.411 115 F HA 0.648 5.175 4.527 -0.000 0.000 0.352 115 F C 0.570 176.395 175.800 0.042 0.000 1.123 115 F CA -0.926 57.110 58.000 0.060 0.000 1.044 115 F CB 1.158 40.187 39.000 0.048 0.000 1.135 115 F HN 0.536 nan 8.300 nan 0.000 0.461 116 R N 7.696 127.969 120.500 -0.379 0.000 2.210 116 R HA 0.338 4.678 4.340 -0.000 0.000 0.338 116 R C -0.293 175.553 176.300 -0.758 0.000 1.062 116 R CA -0.490 55.359 56.100 -0.417 0.000 0.902 116 R CB 0.725 30.918 30.300 -0.178 0.000 1.050 116 R HN 0.693 nan 8.270 nan 0.000 0.461 117 L N 0.000 120.872 121.223 -0.585 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.560 54.840 -0.467 0.000 0.813 117 L CB 0.000 41.911 42.059 -0.247 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502