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 3kcr_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.330 176.300 0.051 0.000 2.045 2 D CA 0.000 54.021 54.000 0.035 0.000 0.868 2 D CB 0.000 40.814 40.800 0.024 0.000 0.688 3 K N -0.422 120.010 120.400 0.053 0.000 2.598 3 K HA 0.342 4.662 4.320 0.000 0.000 0.185 3 K C -0.060 176.576 176.600 0.059 0.000 1.458 3 K CA -0.401 55.938 56.287 0.085 0.000 1.079 3 K CB 0.720 33.303 32.500 0.138 0.000 1.253 3 K HN 0.182 nan 8.250 nan 0.000 0.592 4 K N 0.256 120.676 120.400 0.034 0.000 2.608 4 K HA 0.216 4.536 4.320 0.000 0.000 0.209 4 K C 0.039 176.645 176.600 0.010 0.000 1.369 4 K CA 0.085 56.388 56.287 0.027 0.000 1.029 4 K CB 1.549 34.071 32.500 0.037 0.000 1.139 4 K HN 0.008 nan 8.250 nan 0.000 0.623 5 S N -0.469 115.235 115.700 0.006 0.000 2.976 5 S HA 0.285 4.755 4.470 0.000 0.000 0.252 5 S C 0.332 174.929 174.600 -0.005 0.000 0.940 5 S CA 0.084 58.284 58.200 -0.000 0.000 1.283 5 S CB 1.294 64.497 63.200 0.006 0.000 1.194 5 S HN 0.297 nan 8.310 nan 0.000 0.662 6 A N 1.618 124.432 122.820 -0.010 0.000 1.852 6 A HA 0.365 4.685 4.320 0.000 0.000 0.205 6 A C 1.660 179.214 177.584 -0.049 0.000 1.757 6 A CA 0.074 52.101 52.037 -0.018 0.000 1.088 6 A CB -0.165 18.834 19.000 -0.001 0.000 1.079 6 A HN 0.173 nan 8.150 nan 0.000 0.524 7 R N 1.204 121.663 120.500 -0.068 0.000 2.105 7 R HA -0.154 4.186 4.340 0.000 0.000 0.239 7 R C 2.030 178.222 176.300 -0.179 0.000 1.135 7 R CA 1.965 57.958 56.100 -0.179 0.000 0.967 7 R CB -0.691 29.453 30.300 -0.262 0.000 0.861 7 R HN 0.741 nan 8.270 nan 0.000 0.442 8 I N -1.230 119.280 120.570 -0.100 0.000 2.091 8 I HA -0.304 3.866 4.170 0.000 0.000 0.239 8 I C 2.641 178.711 176.117 -0.079 0.000 1.061 8 I CA 1.763 63.015 61.300 -0.080 0.000 1.317 8 I CB -0.673 37.302 38.000 -0.041 0.000 1.031 8 I HN 0.055 nan 8.210 nan 0.000 0.401 9 R N 1.100 121.563 120.500 -0.061 0.000 2.120 9 R HA -0.080 4.260 4.340 0.000 0.000 0.234 9 R C 2.423 178.682 176.300 -0.067 0.000 1.123 9 R CA 1.262 57.330 56.100 -0.052 0.000 0.975 9 R CB -0.139 30.140 30.300 -0.035 0.000 0.866 9 R HN 0.450 nan 8.270 nan 0.000 0.446 10 R N -0.944 119.501 120.500 -0.091 0.000 2.316 10 R HA 0.016 4.356 4.340 0.000 0.000 0.202 10 R C 1.102 177.314 176.300 -0.148 0.000 1.029 10 R CA 0.860 56.895 56.100 -0.108 0.000 1.018 10 R CB 0.356 30.585 30.300 -0.119 0.000 0.888 10 R HN 0.157 nan 8.270 nan 0.000 0.471 11 A N -0.612 122.114 122.820 -0.156 0.000 2.628 11 A HA 0.136 4.456 4.320 0.000 0.000 0.267 11 A C 1.142 178.657 177.584 -0.115 0.000 1.159 11 A CA -0.292 51.641 52.037 -0.173 0.000 0.972 11 A CB 0.424 19.281 19.000 -0.239 0.000 1.211 11 A HN 0.050 nan 8.150 nan 0.000 0.576 12 T N 0.434 114.936 114.554 -0.086 0.000 3.067 12 T HA -0.031 4.319 4.350 0.000 0.000 0.261 12 T C 1.836 176.502 174.700 -0.056 0.000 1.110 12 T CA 1.338 63.401 62.100 -0.061 0.000 1.113 12 T CB -0.126 68.714 68.868 -0.046 0.000 0.917 12 T HN 0.712 nan 8.240 nan 0.000 0.499 13 R N 0.662 121.124 120.500 -0.064 0.000 2.250 13 R HA 0.526 4.866 4.340 0.000 0.000 0.194 13 R C 2.542 178.800 176.300 -0.070 0.000 0.927 13 R CA 0.559 56.625 56.100 -0.056 0.000 1.052 13 R CB -0.249 30.023 30.300 -0.047 0.000 1.055 13 R HN 0.219 nan 8.270 nan 0.000 0.537 14 A N 2.118 124.879 122.820 -0.098 0.000 1.897 14 A HA -0.012 4.308 4.320 0.000 0.000 0.215 14 A C 1.952 179.461 177.584 -0.125 0.000 1.181 14 A CA 0.814 52.777 52.037 -0.124 0.000 0.620 14 A CB -0.183 18.712 19.000 -0.174 0.000 0.821 14 A HN 0.193 nan 8.150 nan 0.000 0.443 15 R N -1.567 118.868 120.500 -0.109 0.000 2.334 15 R HA 0.168 4.508 4.340 0.000 0.000 0.216 15 R C 1.394 177.655 176.300 -0.066 0.000 0.905 15 R CA 0.129 56.173 56.100 -0.093 0.000 1.064 15 R CB 0.160 30.412 30.300 -0.079 0.000 1.046 15 R HN 0.192 nan 8.270 nan 0.000 0.508 16 R N 0.294 120.757 120.500 -0.060 0.000 2.290 16 R HA 0.051 4.391 4.340 0.000 0.000 0.197 16 R C 1.729 178.006 176.300 -0.038 0.000 0.913 16 R CA 0.536 56.610 56.100 -0.043 0.000 1.040 16 R CB 0.020 30.296 30.300 -0.039 0.000 0.992 16 R HN -0.120 nan 8.270 nan 0.000 0.500 17 K N 0.747 121.122 120.400 -0.043 0.000 2.147 17 K HA 0.009 4.329 4.320 0.000 0.000 0.205 17 K C 1.139 177.723 176.600 -0.027 0.000 1.049 17 K CA 1.469 57.737 56.287 -0.033 0.000 0.936 17 K CB -0.098 32.381 32.500 -0.035 0.000 0.722 17 K HN 0.196 nan 8.250 nan 0.000 0.446 18 L N 0.060 121.263 121.223 -0.033 0.000 2.554 18 L HA 0.080 4.420 4.340 0.000 0.000 0.225 18 L C 2.100 178.958 176.870 -0.020 0.000 1.104 18 L CA 0.164 54.988 54.840 -0.026 0.000 0.866 18 L CB -0.165 41.874 42.059 -0.033 0.000 1.047 18 L HN 0.195 nan 8.230 nan 0.000 0.468 19 Q N 0.606 120.393 119.800 -0.021 0.000 2.046 19 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 19 Q C 1.845 177.837 176.000 -0.013 0.000 0.975 19 Q CA 1.536 57.330 55.803 -0.016 0.000 0.836 19 Q CB -0.104 28.623 28.738 -0.018 0.000 0.896 19 Q HN 0.490 nan 8.270 nan 0.000 0.428 20 E N 1.034 121.226 120.200 -0.014 0.000 2.086 20 E HA -0.216 4.134 4.350 0.000 0.000 0.200 20 E C 2.006 178.602 176.600 -0.007 0.000 1.012 20 E CA 1.258 57.652 56.400 -0.010 0.000 0.812 20 E CB -0.242 29.451 29.700 -0.011 0.000 0.743 20 E HN 0.300 nan 8.360 nan 0.000 0.453 21 L N -0.838 120.381 121.223 -0.007 0.000 2.093 21 L HA -0.037 4.303 4.340 0.000 0.000 0.208 21 L C 1.929 178.797 176.870 -0.003 0.000 1.085 21 L CA 0.897 55.736 54.840 -0.003 0.000 0.755 21 L CB -0.519 41.539 42.059 -0.002 0.000 0.904 21 L HN 0.495 nan 8.230 nan 0.000 0.435 22 G N -0.377 108.420 108.800 -0.005 0.000 2.179 22 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 22 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 22 G C 0.441 175.338 174.900 -0.004 0.000 0.977 22 G CA 0.070 45.167 45.100 -0.005 0.000 0.641 22 G HN 0.570 nan 8.290 nan 0.000 0.533 23 A N 0.560 123.378 122.820 -0.004 0.000 2.511 23 A HA 0.587 4.907 4.320 0.000 0.000 0.242 23 A C 0.958 178.538 177.584 -0.007 0.000 1.069 23 A CA 1.224 53.258 52.037 -0.004 0.000 0.763 23 A CB 0.184 19.181 19.000 -0.004 0.000 1.001 23 A HN 0.868 nan 8.150 nan 0.000 0.498 24 T N 3.062 117.613 114.554 -0.004 0.000 2.930 24 T HA 0.382 4.732 4.350 0.000 0.000 0.306 24 T C 0.583 175.279 174.700 -0.006 0.000 1.045 24 T CA 0.216 62.314 62.100 -0.003 0.000 1.134 24 T CB 0.101 68.970 68.868 0.001 0.000 0.961 24 T HN 0.772 nan 8.240 nan 0.000 0.545 25 R N 1.843 122.339 120.500 -0.007 0.000 2.832 25 R HA 0.706 5.046 4.340 0.000 0.000 0.271 25 R C -1.341 174.959 176.300 0.000 0.000 0.996 25 R CA -1.131 54.961 56.100 -0.012 0.000 0.977 25 R CB 0.888 31.176 30.300 -0.020 0.000 1.168 25 R HN 0.427 nan 8.270 nan 0.000 0.482 26 L N 2.524 123.749 121.223 0.004 0.000 2.283 26 L HA 0.286 4.626 4.340 0.000 0.000 0.281 26 L C -1.094 175.789 176.870 0.022 0.000 1.033 26 L CA -0.597 54.259 54.840 0.026 0.000 0.848 26 L CB 1.518 43.608 42.059 0.051 0.000 1.226 26 L HN 0.502 nan 8.230 nan 0.000 0.429 27 V N 5.485 125.419 119.914 0.033 0.000 2.530 27 V HA 0.414 4.534 4.120 0.000 0.000 0.282 27 V C 0.040 176.197 176.094 0.104 0.000 1.048 27 V CA -0.505 61.829 62.300 0.056 0.000 0.997 27 V CB 1.230 33.086 31.823 0.055 0.000 0.987 27 V HN 0.551 nan 8.190 nan 0.000 0.477 28 V N 1.889 121.889 119.914 0.143 0.000 2.540 28 V HA 0.568 4.688 4.120 0.000 0.000 0.302 28 V C -0.426 175.814 176.094 0.243 0.000 1.035 28 V CA -0.611 61.793 62.300 0.172 0.000 0.873 28 V CB 1.634 33.538 31.823 0.136 0.000 0.992 28 V HN 0.954 nan 8.190 nan 0.000 0.428 29 H N 4.677 123.832 119.070 0.143 0.000 2.505 29 H HA 0.601 5.157 4.556 -0.000 0.000 0.338 29 H C -0.763 174.502 175.328 -0.105 0.000 1.057 29 H CA -0.620 55.505 56.048 0.127 0.000 1.202 29 H CB 1.986 31.896 29.762 0.246 0.000 1.466 29 H HN 0.910 nan 8.280 nan 0.000 0.499 30 R N 2.715 122.806 120.500 -0.682 0.000 2.720 30 R HA 0.482 4.822 4.340 0.000 0.000 0.272 30 R C -1.033 174.806 176.300 -0.768 0.000 0.991 30 R CA -0.345 55.297 56.100 -0.763 0.000 1.010 30 R CB 1.284 31.001 30.300 -0.971 0.000 1.141 30 R HN 0.781 nan 8.270 nan 0.000 0.494 31 T N 0.510 114.715 114.554 -0.582 0.000 2.885 31 T HA 0.302 4.652 4.350 0.000 0.000 0.322 31 T C -2.479 172.059 174.700 -0.270 0.000 1.387 31 T CA -1.208 60.649 62.100 -0.405 0.000 1.041 31 T CB 1.962 70.542 68.868 -0.480 0.000 1.287 31 T HN 0.441 nan 8.240 nan 0.000 0.491 32 P HA 0.186 nan 4.420 nan 0.000 0.234 32 P C 0.905 178.158 177.300 -0.078 0.000 1.175 32 P CA 0.313 63.370 63.100 -0.071 0.000 0.801 32 P CB 0.450 32.150 31.700 0.001 0.000 0.891 33 R N -1.756 118.627 120.500 -0.195 0.000 2.206 33 R HA 0.162 4.502 4.340 0.000 0.000 0.198 33 R C 0.416 176.277 176.300 -0.731 0.000 0.986 33 R CA 0.512 56.236 56.100 -0.626 0.000 1.029 33 R CB -0.033 30.183 30.300 -0.140 0.000 0.966 33 R HN 0.357 nan 8.270 nan 0.000 0.487 34 H N -1.520 117.261 119.070 -0.481 0.000 2.906 34 H HA 0.494 5.050 4.556 0.000 0.000 0.337 34 H C -1.480 173.543 175.328 -0.508 0.000 1.257 34 H CA -0.898 54.887 56.048 -0.439 0.000 1.192 34 H CB 1.929 31.477 29.762 -0.355 0.000 1.912 34 H HN -0.138 nan 8.280 nan 0.000 0.573 35 I N 0.835 121.222 120.570 -0.304 0.000 2.656 35 I HA 0.359 4.529 4.170 0.000 0.000 0.292 35 I C -1.869 174.122 176.117 -0.210 0.000 1.144 35 I CA -0.473 60.615 61.300 -0.353 0.000 1.038 35 I CB 0.870 38.767 38.000 -0.172 0.000 1.244 35 I HN 0.564 nan 8.210 nan 0.000 0.420 36 Y N 5.529 125.848 120.300 0.032 0.000 2.524 36 Y HA 0.900 5.450 4.550 -0.000 0.000 0.344 36 Y C -0.011 175.925 175.900 0.060 0.000 1.012 36 Y CA -1.401 56.734 58.100 0.060 0.000 1.068 36 Y CB 2.296 40.808 38.460 0.087 0.000 1.249 36 Y HN 0.747 nan 8.280 nan 0.000 0.468 37 A N 2.276 125.249 122.820 0.255 0.000 2.485 37 A HA 0.569 4.889 4.320 0.000 0.000 0.285 37 A C -1.551 176.103 177.584 0.117 0.000 1.045 37 A CA -0.679 51.452 52.037 0.156 0.000 0.792 37 A CB 1.218 20.292 19.000 0.122 0.000 1.307 37 A HN 0.742 nan 8.150 nan 0.000 0.406 38 Q N 1.121 120.978 119.800 0.096 0.000 2.315 38 Q HA 0.526 4.866 4.340 0.000 0.000 0.273 38 Q C -1.284 174.746 176.000 0.049 0.000 1.053 38 Q CA -0.949 54.889 55.803 0.058 0.000 0.817 38 Q CB 3.071 31.834 28.738 0.042 0.000 1.326 38 Q HN 0.476 nan 8.270 nan 0.000 0.423 39 V N 4.019 123.953 119.914 0.034 0.000 2.288 39 V HA 0.227 4.347 4.120 0.000 0.000 0.266 39 V C -0.031 176.075 176.094 0.020 0.000 1.048 39 V CA -0.476 61.842 62.300 0.029 0.000 0.842 39 V CB 0.227 32.066 31.823 0.026 0.000 1.064 39 V HN 0.600 nan 8.190 nan 0.000 0.472 40 I N 3.401 123.982 120.570 0.019 0.000 2.662 40 I HA 0.505 4.675 4.170 0.000 0.000 0.291 40 I C 0.890 177.012 176.117 0.007 0.000 1.046 40 I CA -0.030 61.277 61.300 0.012 0.000 1.361 40 I CB 1.047 39.055 38.000 0.013 0.000 1.429 40 I HN 0.557 nan 8.210 nan 0.000 0.558 41 A N 7.689 130.511 122.820 0.004 0.000 2.259 41 A HA 0.541 4.861 4.320 0.000 0.000 0.278 41 A C -1.454 176.130 177.584 0.000 0.000 1.107 41 A CA -1.037 51.001 52.037 0.002 0.000 0.828 41 A CB -0.305 18.695 19.000 0.000 0.000 1.111 41 A HN 0.630 nan 8.150 nan 0.000 0.498 42 P HA -0.135 nan 4.420 nan 0.000 0.221 42 P C 0.656 177.954 177.300 -0.003 0.000 1.150 42 P CA 1.372 64.471 63.100 -0.002 0.000 0.800 42 P CB -0.104 31.595 31.700 -0.002 0.000 0.787 43 N N -0.323 118.376 118.700 -0.003 0.000 2.251 43 N HA -0.060 4.680 4.740 0.000 0.000 0.181 43 N C 1.775 177.283 175.510 -0.004 0.000 1.019 43 N CA 1.573 54.621 53.050 -0.004 0.000 0.862 43 N CB -1.014 37.471 38.487 -0.004 0.000 0.992 43 N HN 0.218 nan 8.380 nan 0.000 0.429 44 G N -0.089 108.709 108.800 -0.003 0.000 2.241 44 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 44 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 44 G C 1.031 175.929 174.900 -0.004 0.000 0.998 44 G CA 0.580 45.679 45.100 -0.002 0.000 0.621 44 G HN 0.442 nan 8.290 nan 0.000 0.519 45 S N 0.121 115.818 115.700 -0.006 0.000 2.489 45 S HA 0.173 4.643 4.470 0.000 0.000 0.228 45 S C 0.847 175.442 174.600 -0.008 0.000 0.995 45 S CA 1.008 59.203 58.200 -0.008 0.000 0.934 45 S CB 0.243 63.439 63.200 -0.008 0.000 0.771 45 S HN 0.743 nan 8.310 nan 0.000 0.522 46 E N 1.481 121.678 120.200 -0.006 0.000 2.197 46 E HA 0.369 4.719 4.350 0.000 0.000 0.281 46 E C -1.377 175.221 176.600 -0.004 0.000 0.995 46 E CA -0.356 56.040 56.400 -0.006 0.000 0.808 46 E CB 0.986 30.683 29.700 -0.004 0.000 1.093 46 E HN -0.078 nan 8.360 nan 0.000 0.394 47 V N 6.189 126.100 119.914 -0.006 0.000 2.398 47 V HA 0.100 4.220 4.120 0.000 0.000 0.286 47 V C 0.635 176.728 176.094 -0.002 0.000 1.026 47 V CA -0.477 61.821 62.300 -0.002 0.000 0.868 47 V CB 1.353 33.171 31.823 -0.007 0.000 0.982 47 V HN 0.779 nan 8.190 nan 0.000 0.443 48 L N 5.644 126.869 121.223 0.003 0.000 2.102 48 L HA 0.180 4.520 4.340 0.000 0.000 0.202 48 L C 0.593 177.464 176.870 0.002 0.000 1.076 48 L CA 1.535 56.377 54.840 0.003 0.000 0.761 48 L CB -0.113 41.950 42.059 0.007 0.000 0.921 48 L HN 0.678 nan 8.230 nan 0.000 0.444 49 V N -5.001 114.917 119.914 0.006 0.000 3.216 49 V HA 0.957 5.077 4.120 0.000 0.000 0.302 49 V C -1.248 174.852 176.094 0.010 0.000 1.286 49 V CA -0.774 61.531 62.300 0.007 0.000 1.048 49 V CB 1.473 33.303 31.823 0.012 0.000 1.081 49 V HN 0.029 nan 8.190 nan 0.000 0.442 50 A N 0.830 123.656 122.820 0.009 0.000 2.500 50 A HA 0.929 5.249 4.320 0.000 0.000 0.291 50 A C -0.265 177.330 177.584 0.020 0.000 1.048 50 A CA 0.045 52.092 52.037 0.017 0.000 0.791 50 A CB 1.390 20.390 19.000 -0.001 0.000 1.309 50 A HN 2.513 nan 8.150 nan 0.000 0.397 51 A N 2.017 124.861 122.820 0.040 0.000 2.855 51 A HA 0.628 4.948 4.320 0.000 0.000 0.301 51 A C 0.658 178.285 177.584 0.072 0.000 1.076 51 A CA 0.124 52.188 52.037 0.045 0.000 1.004 51 A CB -0.472 18.553 19.000 0.042 0.000 1.152 51 A HN 0.942 nan 8.150 nan 0.000 0.531 52 S N 0.020 115.774 115.700 0.089 0.000 2.589 52 S HA 0.087 4.557 4.470 0.000 0.000 0.256 52 S C 1.759 176.475 174.600 0.193 0.000 1.383 52 S CA 0.852 59.156 58.200 0.173 0.000 0.983 52 S CB 0.356 63.630 63.200 0.124 0.000 0.908 52 S HN 0.833 nan 8.310 nan 0.000 0.572 53 T N -2.388 112.363 114.554 0.329 0.000 3.107 53 T HA 0.087 4.437 4.350 0.000 0.000 0.249 53 T C 1.226 176.158 174.700 0.387 0.000 1.096 53 T CA 0.268 62.530 62.100 0.270 0.000 1.012 53 T CB -0.062 68.913 68.868 0.179 0.000 0.977 53 T HN 0.282 nan 8.240 nan 0.000 0.527 54 V N 0.988 121.114 119.914 0.354 0.000 3.129 54 V HA 0.123 4.243 4.120 0.000 0.000 0.259 54 V C 0.858 176.977 176.094 0.041 0.000 1.116 54 V CA 0.464 62.835 62.300 0.117 0.000 1.127 54 V CB -0.384 31.262 31.823 -0.296 0.000 0.742 54 V HN 0.523 nan 8.190 nan 0.000 0.474 55 E N 0.803 121.030 120.200 0.044 0.000 2.384 55 E HA 0.080 4.430 4.350 0.000 0.000 0.266 55 E C 0.218 176.852 176.600 0.057 0.000 1.012 55 E CA -0.213 56.209 56.400 0.036 0.000 0.901 55 E CB 0.656 30.375 29.700 0.030 0.000 0.967 55 E HN 0.251 nan 8.360 nan 0.000 0.435 56 K N 1.423 121.846 120.400 0.039 0.000 2.358 56 K HA 0.123 4.443 4.320 0.000 0.000 0.200 56 K C 1.314 177.931 176.600 0.029 0.000 1.030 56 K CA 0.115 56.426 56.287 0.041 0.000 1.097 56 K CB 0.712 33.232 32.500 0.034 0.000 0.862 56 K HN 0.436 nan 8.250 nan 0.000 0.534 57 A N 1.974 124.810 122.820 0.026 0.000 1.898 57 A HA -0.111 4.209 4.320 0.000 0.000 0.216 57 A C 2.002 179.600 177.584 0.024 0.000 1.181 57 A CA 1.017 53.067 52.037 0.022 0.000 0.620 57 A CB -0.261 18.750 19.000 0.020 0.000 0.819 57 A HN 0.051 nan 8.150 nan 0.000 0.442 58 I N 0.260 120.848 120.570 0.031 0.000 2.072 58 I HA -0.244 3.926 4.170 0.000 0.000 0.235 58 I C 2.984 179.115 176.117 0.024 0.000 1.058 58 I CA 1.579 62.898 61.300 0.033 0.000 1.320 58 I CB -1.889 36.141 38.000 0.049 0.000 1.047 58 I HN 0.336 nan 8.210 nan 0.000 0.397 59 A N 0.413 123.249 122.820 0.027 0.000 1.997 59 A HA -0.299 4.021 4.320 0.000 0.000 0.221 59 A C 2.350 179.933 177.584 -0.002 0.000 1.172 59 A CA 2.163 54.202 52.037 0.003 0.000 0.645 59 A CB -0.971 18.039 19.000 0.017 0.000 0.813 59 A HN 0.633 nan 8.150 nan 0.000 0.454 60 E N -0.243 119.964 120.200 0.011 0.000 2.070 60 E HA -0.269 4.081 4.350 0.000 0.000 0.197 60 E C 1.028 177.634 176.600 0.009 0.000 1.004 60 E CA 1.600 58.007 56.400 0.011 0.000 0.805 60 E CB -0.123 29.585 29.700 0.014 0.000 0.744 60 E HN 0.770 nan 8.360 nan 0.000 0.451 61 Q N 0.205 120.011 119.800 0.009 0.000 2.399 61 Q HA 0.363 4.703 4.340 0.000 0.000 0.307 61 Q C -1.026 174.979 176.000 0.008 0.000 0.933 61 Q CA -0.054 55.754 55.803 0.009 0.000 0.995 61 Q CB 0.578 29.321 28.738 0.010 0.000 1.191 61 Q HN 0.155 nan 8.270 nan 0.000 0.426 62 L N -0.621 120.607 121.223 0.008 0.000 2.472 62 L HA 0.336 4.676 4.340 0.000 0.000 0.260 62 L C 0.708 177.595 176.870 0.027 0.000 0.963 62 L CA -0.703 54.144 54.840 0.013 0.000 0.829 62 L CB 1.961 44.020 42.059 -0.001 0.000 1.348 62 L HN -0.019 nan 8.230 nan 0.000 0.408 63 K N 1.605 122.028 120.400 0.039 0.000 2.057 63 K HA -0.076 4.244 4.320 0.000 0.000 0.206 63 K C -0.400 176.277 176.600 0.128 0.000 1.050 63 K CA 1.575 57.891 56.287 0.049 0.000 0.935 63 K CB 0.250 32.761 32.500 0.019 0.000 0.715 63 K HN 0.483 nan 8.250 nan 0.000 0.439 64 Y N -0.847 119.414 120.300 -0.064 0.000 2.571 64 Y HA 0.144 4.694 4.550 -0.000 0.000 0.341 64 Y C 0.020 175.854 175.900 -0.111 0.000 1.076 64 Y CA -0.932 57.113 58.100 -0.092 0.000 1.029 64 Y CB 1.899 40.314 38.460 -0.074 0.000 1.308 64 Y HN 0.088 nan 8.280 nan 0.000 0.461 65 T N -1.186 113.173 114.554 -0.325 0.000 3.069 65 T HA 0.337 4.687 4.350 0.000 0.000 0.252 65 T C 0.591 175.108 174.700 -0.305 0.000 1.053 65 T CA 0.443 62.350 62.100 -0.322 0.000 0.964 65 T CB -0.094 68.498 68.868 -0.459 0.000 1.005 65 T HN 0.827 nan 8.240 nan 0.000 0.532 66 G N 0.970 109.581 108.800 -0.315 0.000 4.106 66 G HA2 0.476 4.436 3.960 0.000 0.000 0.344 66 G HA3 0.476 4.436 3.960 0.000 0.000 0.344 66 G C -0.138 174.795 174.900 0.056 0.000 1.477 66 G CA -0.627 44.377 45.100 -0.160 0.000 1.068 66 G HN 0.210 nan 8.290 nan 0.000 0.488 67 N N 0.925 119.638 118.700 0.020 0.000 2.036 67 N HA 0.031 4.771 4.740 0.000 0.000 0.224 67 N C 0.963 176.483 175.510 0.018 0.000 1.381 67 N CA -0.222 52.863 53.050 0.059 0.000 0.746 67 N CB 0.033 38.577 38.487 0.096 0.000 1.213 67 N HN 0.476 nan 8.380 nan 0.000 0.524 68 K N -0.370 120.028 120.400 -0.003 0.000 3.512 68 K HA -0.194 4.126 4.320 0.000 0.000 0.309 68 K C -0.740 175.857 176.600 -0.005 0.000 1.350 68 K CA 1.596 57.880 56.287 -0.006 0.000 0.960 68 K CB -1.219 31.279 32.500 -0.005 0.000 1.290 68 K HN 0.484 nan 8.250 nan 0.000 0.454 69 D N -3.129 117.270 120.400 -0.002 0.000 2.310 69 D HA 0.157 4.797 4.640 0.000 0.000 0.470 69 D C 1.043 177.345 176.300 0.003 0.000 1.038 69 D CA 0.146 54.147 54.000 0.002 0.000 1.012 69 D CB -0.399 40.403 40.800 0.003 0.000 1.458 69 D HN 0.072 nan 8.370 nan 0.000 0.457 70 A N 0.948 123.765 122.820 -0.005 0.000 2.067 70 A HA 0.481 4.801 4.320 0.000 0.000 0.217 70 A C 2.258 179.839 177.584 -0.005 0.000 1.156 70 A CA 1.419 53.449 52.037 -0.012 0.000 0.683 70 A CB -0.502 18.472 19.000 -0.043 0.000 0.808 70 A HN 0.356 nan 8.150 nan 0.000 0.455 71 A N -0.611 122.205 122.820 -0.006 0.000 2.016 71 A HA 0.443 4.763 4.320 0.000 0.000 0.217 71 A C 1.857 179.456 177.584 0.026 0.000 1.162 71 A CA 1.242 53.283 52.037 0.007 0.000 0.662 71 A CB -0.356 18.644 19.000 -0.001 0.000 0.812 71 A HN 1.000 nan 8.150 nan 0.000 0.450 72 A N -1.284 121.546 122.820 0.018 0.000 2.610 72 A HA 0.666 4.986 4.320 0.000 0.000 0.286 72 A C 1.120 178.717 177.584 0.022 0.000 1.306 72 A CA 0.657 52.708 52.037 0.023 0.000 0.942 72 A CB -0.405 18.602 19.000 0.012 0.000 1.112 72 A HN 0.908 nan 8.150 nan 0.000 0.527 73 A N -0.954 121.880 122.820 0.024 0.000 2.551 73 A HA 0.402 4.722 4.320 0.000 0.000 0.252 73 A C 1.370 178.975 177.584 0.035 0.000 1.199 73 A CA 0.957 53.008 52.037 0.025 0.000 0.972 73 A CB -0.044 18.967 19.000 0.018 0.000 1.153 73 A HN 0.980 nan 8.150 nan 0.000 0.559 74 V N -3.710 116.231 119.914 0.044 0.000 3.523 74 V HA 0.306 4.426 4.120 0.000 0.000 0.255 74 V C 1.919 178.049 176.094 0.060 0.000 1.226 74 V CA 1.298 63.633 62.300 0.058 0.000 1.092 74 V CB -0.471 31.398 31.823 0.077 0.000 0.817 74 V HN 0.236 nan 8.190 nan 0.000 0.458 75 G N 0.383 109.217 108.800 0.057 0.000 2.453 75 G HA2 -0.037 3.923 3.960 0.000 0.000 0.215 75 G HA3 -0.037 3.923 3.960 0.000 0.000 0.215 75 G C 1.579 176.512 174.900 0.054 0.000 1.147 75 G CA 0.397 45.536 45.100 0.065 0.000 0.802 75 G HN 0.357 nan 8.290 nan 0.000 0.535 76 K N 1.214 121.640 120.400 0.043 0.000 1.984 76 K HA 0.102 4.422 4.320 0.000 0.000 0.209 76 K C 2.878 179.500 176.600 0.036 0.000 1.046 76 K CA 1.214 57.523 56.287 0.036 0.000 0.934 76 K CB -0.937 31.580 32.500 0.028 0.000 0.717 76 K HN 0.205 nan 8.250 nan 0.000 0.438 77 A N 1.220 124.062 122.820 0.036 0.000 1.933 77 A HA -0.116 4.204 4.320 0.000 0.000 0.218 77 A C 2.489 180.094 177.584 0.035 0.000 1.175 77 A CA 1.588 53.645 52.037 0.033 0.000 0.628 77 A CB -0.754 18.267 19.000 0.034 0.000 0.814 77 A HN 0.096 nan 8.150 nan 0.000 0.444 78 V N -0.428 119.511 119.914 0.042 0.000 2.358 78 V HA -0.132 3.988 4.120 0.000 0.000 0.246 78 V C 2.784 178.901 176.094 0.039 0.000 1.047 78 V CA 2.112 64.438 62.300 0.043 0.000 1.035 78 V CB -0.487 31.368 31.823 0.054 0.000 0.658 78 V HN 0.581 nan 8.190 nan 0.000 0.452 79 A N -1.146 121.699 122.820 0.041 0.000 2.119 79 A HA -0.092 4.228 4.320 0.000 0.000 0.216 79 A C 1.932 179.535 177.584 0.031 0.000 1.152 79 A CA 1.265 53.325 52.037 0.039 0.000 0.708 79 A CB -0.315 18.712 19.000 0.044 0.000 0.805 79 A HN 0.654 nan 8.150 nan 0.000 0.460 80 E N -0.582 119.636 120.200 0.029 0.000 2.299 80 E HA 0.023 4.373 4.350 0.000 0.000 0.193 80 E C 1.673 178.286 176.600 0.021 0.000 0.998 80 E CA 0.375 56.790 56.400 0.024 0.000 0.851 80 E CB 0.058 29.771 29.700 0.022 0.000 0.795 80 E HN 0.460 nan 8.360 nan 0.000 0.492 81 R N -0.359 120.155 120.500 0.023 0.000 2.359 81 R HA 0.245 4.585 4.340 0.000 0.000 0.231 81 R C 1.124 177.437 176.300 0.021 0.000 0.913 81 R CA 0.326 56.438 56.100 0.021 0.000 1.075 81 R CB 0.642 30.955 30.300 0.022 0.000 1.087 81 R HN 0.013 nan 8.270 nan 0.000 0.515 82 A N 0.066 122.899 122.820 0.023 0.000 2.288 82 A HA 0.162 4.482 4.320 0.000 0.000 0.216 82 A C 1.662 179.258 177.584 0.019 0.000 1.199 82 A CA -0.090 51.960 52.037 0.022 0.000 0.891 82 A CB 0.167 19.182 19.000 0.026 0.000 0.923 82 A HN 0.157 nan 8.150 nan 0.000 0.500 83 L N 0.184 121.419 121.223 0.019 0.000 2.156 83 L HA -0.131 4.209 4.340 0.000 0.000 0.208 83 L C 2.176 179.054 176.870 0.014 0.000 1.095 83 L CA 1.634 56.484 54.840 0.017 0.000 0.770 83 L CB -0.397 41.672 42.059 0.016 0.000 0.914 83 L HN 0.644 nan 8.230 nan 0.000 0.439 84 E N -0.686 119.522 120.200 0.013 0.000 2.479 84 E HA -0.026 4.324 4.350 0.000 0.000 0.193 84 E C 1.158 177.764 176.600 0.010 0.000 1.049 84 E CA -0.008 56.399 56.400 0.011 0.000 0.870 84 E CB 0.183 29.889 29.700 0.011 0.000 0.944 84 E HN 0.283 nan 8.360 nan 0.000 0.492 85 K N 0.200 120.607 120.400 0.011 0.000 2.354 85 K HA 0.170 4.490 4.320 0.000 0.000 0.194 85 K C 1.248 177.854 176.600 0.010 0.000 1.038 85 K CA 0.669 56.962 56.287 0.010 0.000 1.052 85 K CB 1.175 33.682 32.500 0.012 0.000 0.861 85 K HN 0.309 nan 8.250 nan 0.000 0.535 86 G N 2.396 111.203 108.800 0.011 0.000 2.175 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 86 G C 0.252 175.159 174.900 0.012 0.000 0.982 86 G CA 0.363 45.469 45.100 0.011 0.000 0.641 86 G HN 0.388 nan 8.290 nan 0.000 0.527 87 I N -3.268 117.310 120.570 0.014 0.000 2.676 87 I HA 0.905 5.075 4.170 0.000 0.000 0.309 87 I C 0.475 176.603 176.117 0.018 0.000 0.990 87 I CA -1.214 60.095 61.300 0.015 0.000 1.168 87 I CB 1.746 39.755 38.000 0.015 0.000 1.343 87 I HN -0.193 nan 8.210 nan 0.000 0.482 88 K N 1.872 122.284 120.400 0.020 0.000 2.614 88 K HA 0.370 4.690 4.320 0.000 0.000 0.190 88 K C -1.107 175.510 176.600 0.029 0.000 1.255 88 K CA -0.148 56.154 56.287 0.024 0.000 1.099 88 K CB 0.713 33.226 32.500 0.021 0.000 1.023 88 K HN 0.721 nan 8.250 nan 0.000 0.576 89 D N 0.274 120.690 120.400 0.027 0.000 2.648 89 D HA 0.384 5.024 4.640 0.000 0.000 0.244 89 D C -0.973 175.339 176.300 0.020 0.000 1.244 89 D CA -0.344 53.674 54.000 0.031 0.000 0.772 89 D CB 2.974 43.795 40.800 0.034 0.000 1.379 89 D HN -0.150 nan 8.370 nan 0.000 0.428 90 V N -2.293 117.628 119.914 0.011 0.000 3.253 90 V HA 0.784 4.904 4.120 0.000 0.000 0.300 90 V C -0.986 175.086 176.094 -0.036 0.000 1.398 90 V CA -0.721 61.573 62.300 -0.009 0.000 1.067 90 V CB 1.921 33.737 31.823 -0.012 0.000 1.102 90 V HN 0.477 nan 8.190 nan 0.000 0.455 91 S N 1.282 116.954 115.700 -0.046 0.000 2.519 91 S HA 0.698 5.168 4.470 0.000 0.000 0.309 91 S C -0.998 173.563 174.600 -0.064 0.000 1.100 91 S CA -0.214 57.953 58.200 -0.055 0.000 1.059 91 S CB 1.233 64.422 63.200 -0.019 0.000 1.008 91 S HN 0.845 nan 8.310 nan 0.000 0.478 92 F N 3.520 123.246 119.950 -0.373 0.000 2.467 92 F HA 0.362 4.889 4.527 0.000 0.000 0.362 92 F C 0.165 175.847 175.800 -0.195 0.000 1.090 92 F CA -1.015 56.725 58.000 -0.434 0.000 1.202 92 F CB 0.493 39.008 39.000 -0.808 0.000 1.113 92 F HN 0.446 nan 8.300 nan 0.000 0.541 93 D N 5.742 125.851 120.400 -0.486 0.000 2.464 93 D HA 0.208 4.848 4.640 0.000 0.000 0.243 93 D C 0.798 176.640 176.300 -0.763 0.000 1.104 93 D CA -0.505 53.191 54.000 -0.506 0.000 0.883 93 D CB 0.594 41.266 40.800 -0.214 0.000 1.050 93 D HN 0.689 nan 8.370 nan 0.000 0.524 94 R N 1.307 121.182 120.500 -1.040 0.000 2.276 94 R HA 0.124 4.464 4.340 0.000 0.000 0.203 94 R C 0.258 176.472 176.300 -0.144 0.000 1.017 94 R CA 0.100 55.847 56.100 -0.589 0.000 1.010 94 R CB -0.103 30.003 30.300 -0.323 0.000 0.900 94 R HN 0.170 nan 8.270 nan 0.000 0.469 95 S N -0.458 115.101 115.700 -0.235 0.000 3.576 95 S HA -0.075 4.395 4.470 0.000 0.000 0.294 95 S C 0.838 175.086 174.600 -0.588 0.000 1.224 95 S CA 0.635 58.683 58.200 -0.253 0.000 0.866 95 S CB -1.719 61.467 63.200 -0.023 0.000 1.017 95 S HN 1.029 nan 8.310 nan 0.000 0.597 96 G N -0.471 108.065 108.800 -0.441 0.000 2.136 96 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 96 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 96 G C -0.316 174.257 174.900 -0.545 0.000 0.989 96 G CA 0.183 45.004 45.100 -0.466 0.000 0.682 96 G HN 0.732 nan 8.290 nan 0.000 0.522 97 F N 1.375 121.324 119.950 -0.002 0.000 2.427 97 F HA 0.511 5.038 4.527 0.000 0.000 0.348 97 F C 0.538 176.398 175.800 0.099 0.000 1.125 97 F CA -1.524 56.495 58.000 0.032 0.000 0.989 97 F CB 1.463 40.471 39.000 0.013 0.000 1.165 97 F HN -0.021 nan 8.300 nan 0.000 0.442 98 Q N 2.168 122.152 119.800 0.307 0.000 2.361 98 Q HA -0.061 4.279 4.340 0.000 0.000 0.276 98 Q C -0.358 175.876 176.000 0.391 0.000 1.022 98 Q CA -0.034 55.956 55.803 0.312 0.000 0.898 98 Q CB 0.459 29.391 28.738 0.323 0.000 1.246 98 Q HN 0.727 nan 8.270 nan 0.000 0.410 99 Y N 4.366 124.769 120.300 0.171 0.000 2.601 99 Y HA -0.070 4.480 4.550 0.000 0.000 0.350 99 Y C -0.293 175.588 175.900 -0.030 0.000 1.230 99 Y CA 0.589 58.770 58.100 0.134 0.000 1.733 99 Y CB -0.215 38.319 38.460 0.123 0.000 1.497 99 Y HN 0.447 nan 8.280 nan 0.000 0.472 100 H N 1.753 120.817 119.070 -0.010 0.000 3.042 100 H HA 0.262 4.818 4.556 -0.000 0.000 0.346 100 H C 0.656 175.946 175.328 -0.064 0.000 1.294 100 H CA -0.262 55.759 56.048 -0.046 0.000 1.141 100 H CB 1.549 31.325 29.762 0.022 0.000 1.872 100 H HN 0.660 nan 8.280 nan 0.000 0.541 101 G N 1.616 110.474 108.800 0.096 0.000 2.702 101 G HA2 -0.440 3.520 3.960 0.000 0.000 0.342 101 G HA3 -0.440 3.520 3.960 0.000 0.000 0.342 101 G C 1.333 176.232 174.900 -0.001 0.000 1.258 101 G CA 1.295 46.415 45.100 0.033 0.000 0.990 101 G HN 0.680 nan 8.290 nan 0.000 0.548 102 R N -0.148 120.353 120.500 0.002 0.000 2.105 102 R HA 0.003 4.343 4.340 0.000 0.000 0.239 102 R C 2.799 179.116 176.300 0.028 0.000 1.135 102 R CA 1.799 57.896 56.100 -0.006 0.000 0.967 102 R CB -0.617 29.657 30.300 -0.044 0.000 0.861 102 R HN 0.384 nan 8.270 nan 0.000 0.442 103 V N 1.659 121.615 119.914 0.071 0.000 2.261 103 V HA -0.286 3.834 4.120 0.000 0.000 0.246 103 V C 2.339 178.518 176.094 0.142 0.000 1.047 103 V CA 2.232 64.648 62.300 0.194 0.000 1.015 103 V CB -0.669 31.340 31.823 0.310 0.000 0.642 103 V HN 0.517 nan 8.190 nan 0.000 0.446 104 Q N 0.550 120.243 119.800 -0.178 0.000 2.360 104 Q HA 0.271 4.611 4.340 0.000 0.000 0.202 104 Q C 1.271 177.150 176.000 -0.202 0.000 0.915 104 Q CA 0.891 56.399 55.803 -0.491 0.000 0.943 104 Q CB 0.124 28.242 28.738 -1.032 0.000 1.064 104 Q HN 0.525 nan 8.270 nan 0.000 0.511 105 A N 0.753 123.522 122.820 -0.084 0.000 2.713 105 A HA 0.403 4.723 4.320 0.000 0.000 0.296 105 A C 0.738 178.325 177.584 0.004 0.000 1.255 105 A CA -0.378 51.634 52.037 -0.041 0.000 0.955 105 A CB 0.092 19.071 19.000 -0.035 0.000 1.149 105 A HN 0.411 nan 8.150 nan 0.000 0.538 106 L N -2.284 118.964 121.223 0.041 0.000 2.902 106 L HA 0.482 4.822 4.340 0.000 0.000 0.254 106 L C 1.370 178.301 176.870 0.103 0.000 1.115 106 L CA 0.807 55.696 54.840 0.081 0.000 0.947 106 L CB 0.575 42.710 42.059 0.128 0.000 1.369 106 L HN 0.225 nan 8.230 nan 0.000 0.538 107 A N 0.418 123.296 122.820 0.097 0.000 3.105 107 A HA 0.335 4.655 4.320 0.000 0.000 0.272 107 A C -0.020 177.593 177.584 0.049 0.000 1.466 107 A CA 0.455 52.564 52.037 0.121 0.000 1.101 107 A CB -0.750 18.349 19.000 0.166 0.000 1.065 107 A HN 0.570 nan 8.150 nan 0.000 0.643 108 D N -3.827 116.597 120.400 0.039 0.000 2.811 108 D HA 0.162 4.802 4.640 0.000 0.000 0.370 108 D C 0.302 176.615 176.300 0.020 0.000 1.412 108 D CA 0.687 54.691 54.000 0.007 0.000 0.964 108 D CB -0.669 40.120 40.800 -0.019 0.000 1.637 108 D HN 0.334 nan 8.370 nan 0.000 0.377 109 A N -0.100 122.745 122.820 0.042 0.000 2.189 109 A HA 0.680 5.000 4.320 0.000 0.000 0.177 109 A C 1.622 179.238 177.584 0.054 0.000 1.745 109 A CA 0.683 52.744 52.037 0.040 0.000 1.284 109 A CB 0.205 19.228 19.000 0.038 0.000 1.508 109 A HN 0.412 nan 8.150 nan 0.000 0.440 110 A N -0.526 122.340 122.820 0.076 0.000 2.390 110 A HA 0.349 4.669 4.320 0.000 0.000 0.232 110 A C 1.678 179.326 177.584 0.107 0.000 1.233 110 A CA 0.738 52.826 52.037 0.085 0.000 0.907 110 A CB -0.202 18.858 19.000 0.101 0.000 0.967 110 A HN 0.312 nan 8.150 nan 0.000 0.512 111 R N 0.604 121.173 120.500 0.116 0.000 2.282 111 R HA 0.077 4.417 4.340 0.000 0.000 0.195 111 R C -0.613 175.730 176.300 0.071 0.000 0.909 111 R CA 0.807 56.992 56.100 0.141 0.000 1.039 111 R CB 0.302 30.665 30.300 0.104 0.000 1.015 111 R HN 0.612 nan 8.270 nan 0.000 0.513 112 E N -0.385 119.845 120.200 0.051 0.000 2.731 112 E HA 0.417 4.767 4.350 0.000 0.000 0.248 112 E C -1.208 175.412 176.600 0.033 0.000 1.084 112 E CA -0.564 55.856 56.400 0.033 0.000 0.776 112 E CB 1.834 31.544 29.700 0.017 0.000 1.404 112 E HN 0.136 nan 8.360 nan 0.000 0.395 113 A N 1.892 124.733 122.820 0.036 0.000 3.241 113 A HA 0.574 4.894 4.320 0.000 0.000 0.198 113 A C 1.016 178.618 177.584 0.030 0.000 1.003 113 A CA -0.094 51.961 52.037 0.031 0.000 1.134 113 A CB -0.179 18.841 19.000 0.034 0.000 1.289 113 A HN 1.060 nan 8.150 nan 0.000 0.623 114 G N -1.109 107.707 108.800 0.028 0.000 2.179 114 G HA2 -0.144 3.816 3.960 0.000 0.000 0.260 114 G HA3 -0.144 3.816 3.960 0.000 0.000 0.260 114 G C -0.214 174.705 174.900 0.032 0.000 0.977 114 G CA 0.844 45.960 45.100 0.026 0.000 0.641 114 G HN 0.987 nan 8.290 nan 0.000 0.533 115 L N -0.405 120.842 121.223 0.041 0.000 2.350 115 L HA 0.886 5.226 4.340 0.000 0.000 0.260 115 L C -0.114 176.798 176.870 0.070 0.000 1.015 115 L CA -0.725 54.145 54.840 0.050 0.000 0.821 115 L CB 2.044 44.132 42.059 0.048 0.000 1.370 115 L HN 0.162 nan 8.230 nan 0.000 0.416 116 Q N 0.230 120.085 119.800 0.092 0.000 2.626 116 Q HA 0.518 4.858 4.340 0.000 0.000 0.300 116 Q C -1.258 174.877 176.000 0.225 0.000 0.988 116 Q CA -0.695 55.193 55.803 0.143 0.000 0.761 116 Q CB 1.842 30.637 28.738 0.095 0.000 1.494 116 Q HN 0.207 nan 8.270 nan 0.000 0.439 117 F N 0.000 119.929 119.950 -0.036 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 117 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574