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 1p9y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQVSVETTQG LGRRVTITIA ADSIETAVKS ELVNVAKKVR IDGLRKGKVP DATA SEQUENCE MNIVAQRYGA SVRQDVLGDL MSRNFIDAII KEKINPAGAP TYVPGEYKLG DATA SEQUENCE EDFTYSVEFE VYPEVEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 Q N 3.131 122.944 119.800 0.022 0.000 2.324 2 Q HA 0.523 4.863 4.340 0.001 0.000 0.257 2 Q C -1.800 174.186 176.000 -0.023 0.000 1.080 2 Q CA 0.170 55.973 55.803 -0.000 0.000 0.907 2 Q CB 0.632 29.370 28.738 -0.001 0.000 1.274 2 Q HN 0.533 nan 8.270 nan 0.000 0.434 3 V N 3.427 123.327 119.914 -0.025 0.000 2.667 3 V HA 0.815 4.935 4.120 0.001 0.000 0.308 3 V C -0.421 175.649 176.094 -0.040 0.000 1.048 3 V CA -0.421 61.855 62.300 -0.040 0.000 0.928 3 V CB 1.905 33.711 31.823 -0.028 0.000 1.004 3 V HN 0.883 nan 8.190 nan 0.000 0.444 4 S N 2.305 117.975 115.700 -0.050 0.000 2.614 4 S HA 0.735 5.206 4.470 0.001 0.000 0.275 4 S C -1.235 173.339 174.600 -0.044 0.000 1.161 4 S CA -0.657 57.516 58.200 -0.044 0.000 0.969 4 S CB 1.508 64.678 63.200 -0.050 0.000 1.059 4 S HN 0.453 nan 8.310 nan 0.000 0.482 5 V N 3.027 122.920 119.914 -0.034 0.000 2.532 5 V HA 0.670 4.790 4.120 0.001 0.000 0.295 5 V C -0.141 175.922 176.094 -0.052 0.000 1.041 5 V CA -0.471 61.809 62.300 -0.034 0.000 0.926 5 V CB 1.367 33.183 31.823 -0.012 0.000 0.992 5 V HN 1.012 nan 8.190 nan 0.000 0.457 6 E N 1.201 121.355 120.200 -0.077 0.000 2.383 6 E HA 0.481 4.832 4.350 0.001 0.000 0.275 6 E C -1.299 175.239 176.600 -0.103 0.000 0.918 6 E CA -0.842 55.511 56.400 -0.079 0.000 0.764 6 E CB 2.280 31.934 29.700 -0.077 0.000 1.252 6 E HN 0.572 nan 8.360 nan 0.000 0.449 7 T N 1.349 115.853 114.554 -0.084 0.000 2.806 7 T HA 0.176 4.527 4.350 0.001 0.000 0.290 7 T C 1.057 175.706 174.700 -0.085 0.000 0.966 7 T CA -0.229 61.817 62.100 -0.089 0.000 1.060 7 T CB 1.093 69.923 68.868 -0.063 0.000 0.927 7 T HN 0.670 nan 8.240 nan 0.000 0.485 8 T N 1.301 115.795 114.554 -0.100 0.000 2.837 8 T HA 0.134 4.485 4.350 0.001 0.000 0.242 8 T C 0.380 175.045 174.700 -0.059 0.000 1.044 8 T CA 0.066 62.117 62.100 -0.082 0.000 1.202 8 T CB -0.086 68.724 68.868 -0.095 0.000 0.905 8 T HN 0.719 nan 8.240 nan 0.000 0.413 9 Q N 0.186 119.952 119.800 -0.056 0.000 2.378 9 Q HA 0.510 4.851 4.340 0.001 0.000 0.262 9 Q C 0.223 176.203 176.000 -0.033 0.000 0.978 9 Q CA -0.682 55.098 55.803 -0.038 0.000 0.918 9 Q CB 1.365 30.085 28.738 -0.030 0.000 1.415 9 Q HN 0.775 nan 8.270 nan 0.000 0.409 10 G N 1.887 110.672 108.800 -0.024 0.000 2.536 10 G HA2 -0.338 3.622 3.960 0.001 0.000 0.280 10 G HA3 -0.338 3.622 3.960 0.001 0.000 0.280 10 G C 0.282 175.172 174.900 -0.017 0.000 1.152 10 G CA 0.175 45.266 45.100 -0.015 0.000 0.970 10 G HN 0.683 nan 8.290 nan 0.000 0.549 11 L N 2.768 123.988 121.223 -0.006 0.000 2.591 11 L HA 0.376 4.717 4.340 0.001 0.000 0.228 11 L C 1.967 178.822 176.870 -0.026 0.000 1.133 11 L CA 0.315 55.155 54.840 0.000 0.000 0.880 11 L CB -0.516 41.566 42.059 0.037 0.000 1.033 11 L HN 0.677 nan 8.230 nan 0.000 0.450 12 G N 0.914 109.683 108.800 -0.053 0.000 2.406 12 G HA2 0.378 4.339 3.960 0.001 0.000 0.251 12 G HA3 0.378 4.339 3.960 0.001 0.000 0.251 12 G C -0.141 174.644 174.900 -0.192 0.000 1.271 12 G CA -0.276 44.757 45.100 -0.112 0.000 0.859 12 G HN 0.057 nan 8.290 nan 0.000 0.540 13 R N 0.725 121.002 120.500 -0.372 0.000 2.808 13 R HA 0.553 4.893 4.340 0.001 0.000 0.272 13 R C -0.745 175.215 176.300 -0.566 0.000 0.995 13 R CA -1.022 54.798 56.100 -0.466 0.000 0.917 13 R CB 2.605 32.557 30.300 -0.579 0.000 1.217 13 R HN 0.698 nan 8.270 nan 0.000 0.471 14 R N 1.033 121.313 120.500 -0.365 0.000 2.514 14 R HA 0.429 4.769 4.340 0.001 0.000 0.296 14 R C -1.446 174.760 176.300 -0.157 0.000 1.012 14 R CA -0.496 55.444 56.100 -0.266 0.000 0.897 14 R CB 1.671 31.867 30.300 -0.173 0.000 1.184 14 R HN 0.352 nan 8.270 nan 0.000 0.440 15 V N 3.714 123.587 119.914 -0.069 0.000 2.370 15 V HA 0.379 4.500 4.120 0.001 0.000 0.283 15 V C -0.163 175.876 176.094 -0.092 0.000 1.023 15 V CA -0.528 61.782 62.300 0.018 0.000 0.857 15 V CB 1.659 33.643 31.823 0.268 0.000 0.985 15 V HN 0.778 nan 8.190 nan 0.000 0.443 16 T N 6.773 121.248 114.554 -0.132 0.000 2.771 16 T HA 0.713 5.063 4.350 0.001 0.000 0.281 16 T C -0.305 174.241 174.700 -0.256 0.000 0.982 16 T CA -0.112 61.856 62.100 -0.221 0.000 0.978 16 T CB 0.848 69.622 68.868 -0.157 0.000 0.930 16 T HN 0.413 nan 8.240 nan 0.000 0.447 17 I N 2.362 122.653 120.570 -0.466 0.000 2.545 17 I HA 0.387 4.558 4.170 0.001 0.000 0.292 17 I C -0.042 175.914 176.117 -0.268 0.000 1.040 17 I CA -0.784 60.293 61.300 -0.373 0.000 1.068 17 I CB 2.357 40.083 38.000 -0.457 0.000 1.251 17 I HN 0.461 nan 8.210 nan 0.000 0.424 18 T N 6.562 121.072 114.554 -0.073 0.000 2.770 18 T HA 0.590 4.940 4.350 0.001 0.000 0.283 18 T C -0.192 174.578 174.700 0.116 0.000 0.988 18 T CA -0.308 61.800 62.100 0.013 0.000 0.957 18 T CB 0.889 69.757 68.868 -0.001 0.000 0.930 18 T HN 0.255 nan 8.240 nan 0.000 0.443 19 I N 2.756 123.456 120.570 0.217 0.000 2.336 19 I HA 0.503 4.674 4.170 0.001 0.000 0.292 19 I C 0.843 177.082 176.117 0.203 0.000 0.991 19 I CA -1.049 60.396 61.300 0.242 0.000 1.227 19 I CB 1.281 39.488 38.000 0.344 0.000 1.366 19 I HN 0.641 nan 8.210 nan 0.000 0.466 20 A N 4.580 127.487 122.820 0.146 0.000 2.498 20 A HA 0.387 4.707 4.320 0.001 0.000 0.239 20 A C 1.394 179.059 177.584 0.135 0.000 1.068 20 A CA 0.386 52.494 52.037 0.119 0.000 0.766 20 A CB 0.437 19.489 19.000 0.086 0.000 1.003 20 A HN 0.980 nan 8.150 nan 0.000 0.497 21 A N 1.964 124.858 122.820 0.124 0.000 1.978 21 A HA -0.191 4.130 4.320 0.001 0.000 0.220 21 A C 1.518 179.162 177.584 0.100 0.000 1.170 21 A CA 2.219 54.331 52.037 0.125 0.000 0.636 21 A CB -0.819 18.235 19.000 0.090 0.000 0.810 21 A HN 0.970 nan 8.150 nan 0.000 0.448 22 D N -1.019 119.428 120.400 0.078 0.000 2.183 22 D HA -0.062 4.578 4.640 0.001 0.000 0.203 22 D C 1.738 178.075 176.300 0.062 0.000 0.969 22 D CA 1.264 55.301 54.000 0.062 0.000 0.842 22 D CB -0.447 40.382 40.800 0.049 0.000 0.957 22 D HN 0.291 nan 8.370 nan 0.000 0.484 23 S N -0.027 115.716 115.700 0.073 0.000 2.383 23 S HA -0.024 4.447 4.470 0.001 0.000 0.227 23 S C 1.955 176.594 174.600 0.065 0.000 1.026 23 S CA 0.587 58.828 58.200 0.068 0.000 0.981 23 S CB -0.293 62.956 63.200 0.082 0.000 0.818 23 S HN 0.317 nan 8.310 nan 0.000 0.472 24 I N 1.450 122.069 120.570 0.082 0.000 2.193 24 I HA -0.114 4.057 4.170 0.001 0.000 0.240 24 I C 2.495 178.643 176.117 0.052 0.000 1.084 24 I CA 0.976 62.316 61.300 0.067 0.000 1.365 24 I CB -0.345 37.720 38.000 0.108 0.000 1.064 24 I HN 0.136 nan 8.210 nan 0.000 0.410 25 E N 0.572 120.811 120.200 0.064 0.000 2.110 25 E HA -0.164 4.187 4.350 0.001 0.000 0.193 25 E C 2.247 178.869 176.600 0.036 0.000 0.988 25 E CA 1.501 57.932 56.400 0.051 0.000 0.804 25 E CB -0.637 29.094 29.700 0.052 0.000 0.745 25 E HN 0.414 nan 8.360 nan 0.000 0.458 26 T N 1.040 115.616 114.554 0.036 0.000 2.746 26 T HA -0.087 4.264 4.350 0.001 0.000 0.267 26 T C 1.872 176.584 174.700 0.021 0.000 1.039 26 T CA 1.473 63.590 62.100 0.028 0.000 1.142 26 T CB -0.145 68.741 68.868 0.030 0.000 0.866 26 T HN 0.287 nan 8.240 nan 0.000 0.444 27 A N 0.686 123.518 122.820 0.021 0.000 1.968 27 A HA 0.023 4.344 4.320 0.001 0.000 0.217 27 A C 2.525 180.110 177.584 0.003 0.000 1.169 27 A CA 0.991 53.034 52.037 0.011 0.000 0.638 27 A CB -0.743 18.262 19.000 0.009 0.000 0.812 27 A HN 0.360 nan 8.150 nan 0.000 0.446 28 V N 0.255 120.173 119.914 0.006 0.000 2.307 28 V HA -0.249 3.872 4.120 0.001 0.000 0.245 28 V C 2.410 178.510 176.094 0.010 0.000 1.045 28 V CA 2.244 64.546 62.300 0.003 0.000 1.024 28 V CB -0.669 31.159 31.823 0.009 0.000 0.651 28 V HN 0.528 nan 8.190 nan 0.000 0.449 29 K N 0.133 120.542 120.400 0.016 0.000 2.032 29 K HA -0.198 4.123 4.320 0.001 0.000 0.209 29 K C 2.516 179.123 176.600 0.011 0.000 1.048 29 K CA 1.788 58.085 56.287 0.016 0.000 0.927 29 K CB -0.450 32.061 32.500 0.018 0.000 0.712 29 K HN 0.406 nan 8.250 nan 0.000 0.441 30 S N 1.072 116.776 115.700 0.008 0.000 2.356 30 S HA -0.219 4.252 4.470 0.001 0.000 0.223 30 S C 2.020 176.618 174.600 -0.003 0.000 1.032 30 S CA 1.574 59.776 58.200 0.003 0.000 1.005 30 S CB -0.096 63.107 63.200 0.004 0.000 0.867 30 S HN 0.340 nan 8.310 nan 0.000 0.449 31 E N 0.066 120.263 120.200 -0.006 0.000 2.150 31 E HA -0.056 4.295 4.350 0.001 0.000 0.193 31 E C 2.099 178.689 176.600 -0.016 0.000 0.985 31 E CA 0.878 57.268 56.400 -0.016 0.000 0.814 31 E CB -0.165 29.522 29.700 -0.021 0.000 0.752 31 E HN 0.540 nan 8.360 nan 0.000 0.466 32 L N 0.074 121.297 121.223 0.000 0.000 2.046 32 L HA -0.174 4.167 4.340 0.001 0.000 0.208 32 L C 2.422 179.295 176.870 0.004 0.000 1.077 32 L CA 0.673 55.521 54.840 0.013 0.000 0.747 32 L CB -0.212 41.866 42.059 0.032 0.000 0.896 32 L HN 0.121 nan 8.230 nan 0.000 0.432 33 V N 0.221 120.136 119.914 0.002 0.000 2.407 33 V HA -0.297 3.824 4.120 0.001 0.000 0.248 33 V C 2.314 178.400 176.094 -0.014 0.000 1.055 33 V CA 1.984 64.283 62.300 -0.001 0.000 1.049 33 V CB -0.709 31.114 31.823 0.001 0.000 0.662 33 V HN 0.580 nan 8.190 nan 0.000 0.455 34 N N 0.273 118.960 118.700 -0.022 0.000 2.216 34 N HA -0.109 4.631 4.740 0.001 0.000 0.183 34 N C 1.761 177.236 175.510 -0.057 0.000 1.017 34 N CA 1.363 54.392 53.050 -0.035 0.000 0.861 34 N CB 0.147 38.613 38.487 -0.035 0.000 0.986 34 N HN 0.338 nan 8.380 nan 0.000 0.428 35 V N 1.763 121.632 119.914 -0.075 0.000 2.358 35 V HA -0.130 3.991 4.120 0.001 0.000 0.246 35 V C 2.627 178.649 176.094 -0.119 0.000 1.047 35 V CA 1.653 63.868 62.300 -0.142 0.000 1.035 35 V CB -0.995 30.713 31.823 -0.191 0.000 0.658 35 V HN 0.382 nan 8.190 nan 0.000 0.452 36 A N -0.289 122.502 122.820 -0.049 0.000 2.032 36 A HA -0.262 4.058 4.320 0.001 0.000 0.221 36 A C 2.214 179.785 177.584 -0.021 0.000 1.165 36 A CA 1.911 53.942 52.037 -0.011 0.000 0.645 36 A CB -0.431 18.576 19.000 0.013 0.000 0.807 36 A HN 0.579 nan 8.150 nan 0.000 0.453 37 K N -0.591 119.790 120.400 -0.033 0.000 2.366 37 K HA -0.008 4.313 4.320 0.001 0.000 0.198 37 K C 1.415 177.993 176.600 -0.037 0.000 1.044 37 K CA 0.988 57.259 56.287 -0.028 0.000 0.973 37 K CB 0.016 32.501 32.500 -0.025 0.000 0.767 37 K HN 0.448 nan 8.250 nan 0.000 0.475 38 K N 0.441 120.804 120.400 -0.062 0.000 2.352 38 K HA 0.101 4.421 4.320 0.001 0.000 0.194 38 K C 0.190 176.753 176.600 -0.061 0.000 1.038 38 K CA 0.096 56.342 56.287 -0.069 0.000 1.023 38 K CB 0.783 33.221 32.500 -0.103 0.000 0.840 38 K HN -0.131 nan 8.250 nan 0.000 0.519 39 V N 2.709 122.591 119.914 -0.054 0.000 2.509 39 V HA 0.233 4.354 4.120 0.001 0.000 0.284 39 V C 0.051 176.154 176.094 0.015 0.000 1.047 39 V CA -0.634 61.660 62.300 -0.009 0.000 0.952 39 V CB 1.225 33.068 31.823 0.034 0.000 0.988 39 V HN 0.185 nan 8.190 nan 0.000 0.469 40 R N 6.092 126.607 120.500 0.026 0.000 2.515 40 R HA 0.313 4.654 4.340 0.001 0.000 0.291 40 R C -0.842 175.476 176.300 0.030 0.000 1.046 40 R CA -0.663 55.450 56.100 0.023 0.000 0.914 40 R CB 1.690 31.997 30.300 0.011 0.000 1.191 40 R HN 0.726 nan 8.270 nan 0.000 0.435 41 I N 3.556 124.143 120.570 0.028 0.000 2.472 41 I HA 0.138 4.308 4.170 0.001 0.000 0.305 41 I C -0.038 176.090 176.117 0.018 0.000 1.196 41 I CA 0.505 61.820 61.300 0.026 0.000 1.613 41 I CB -0.782 37.232 38.000 0.022 0.000 1.501 41 I HN 0.732 nan 8.210 nan 0.000 0.754 42 D N 5.317 125.727 120.400 0.018 0.000 4.331 42 D HA -0.255 4.386 4.640 0.001 0.000 0.234 42 D C 1.252 177.557 176.300 0.010 0.000 1.221 42 D CA 2.639 56.647 54.000 0.013 0.000 2.279 42 D CB -1.099 39.707 40.800 0.010 0.000 1.210 42 D HN 0.728 nan 8.370 nan 0.000 0.417 43 G N 0.108 108.914 108.800 0.008 0.000 3.829 43 G HA2 0.498 4.459 3.960 0.001 0.000 0.279 43 G HA3 0.498 4.459 3.960 0.001 0.000 0.279 43 G C 0.426 175.330 174.900 0.006 0.000 1.008 43 G CA -0.239 44.865 45.100 0.006 0.000 0.840 43 G HN 0.221 nan 8.290 nan 0.000 0.474 44 L N 0.052 121.280 121.223 0.008 0.000 2.416 44 L HA 0.575 4.916 4.340 0.001 0.000 0.263 44 L C 0.769 177.643 176.870 0.007 0.000 1.065 44 L CA -1.412 53.432 54.840 0.007 0.000 0.798 44 L CB 1.063 43.127 42.059 0.009 0.000 1.267 44 L HN 0.013 nan 8.230 nan 0.000 0.467 45 R N 2.360 122.863 120.500 0.006 0.000 2.446 45 R HA -0.029 4.312 4.340 0.001 0.000 0.314 45 R C -0.278 176.026 176.300 0.005 0.000 1.003 45 R CA 0.262 56.365 56.100 0.004 0.000 1.018 45 R CB -0.181 30.121 30.300 0.004 0.000 0.945 45 R HN 0.375 nan 8.270 nan 0.000 0.419 46 K N 3.251 123.653 120.400 0.003 0.000 2.524 46 K HA 0.105 4.425 4.320 0.001 0.000 0.279 46 K C 0.459 177.059 176.600 0.001 0.000 0.993 46 K CA 1.314 57.603 56.287 0.002 0.000 1.030 46 K CB 0.110 32.609 32.500 -0.003 0.000 0.891 46 K HN 0.866 nan 8.250 nan 0.000 0.488 47 G N 3.162 111.964 108.800 0.002 0.000 2.143 47 G HA2 -0.278 3.683 3.960 0.001 0.000 0.249 47 G HA3 -0.278 3.683 3.960 0.001 0.000 0.249 47 G C 0.563 175.468 174.900 0.007 0.000 0.981 47 G CA 0.629 45.730 45.100 0.001 0.000 0.665 47 G HN 0.718 nan 8.290 nan 0.000 0.528 48 K N -0.122 120.284 120.400 0.011 0.000 2.374 48 K HA 0.462 4.782 4.320 0.001 0.000 0.202 48 K C 1.184 177.794 176.600 0.017 0.000 1.040 48 K CA 0.102 56.396 56.287 0.012 0.000 1.085 48 K CB 0.517 33.023 32.500 0.009 0.000 0.873 48 K HN 0.221 nan 8.250 nan 0.000 0.539 49 V N 4.622 124.551 119.914 0.024 0.000 2.814 49 V HA -0.027 4.094 4.120 0.001 0.000 0.307 49 V C -1.940 174.172 176.094 0.029 0.000 1.089 49 V CA -0.907 61.412 62.300 0.031 0.000 1.212 49 V CB 0.035 31.888 31.823 0.051 0.000 0.912 49 V HN 0.312 nan 8.190 nan 0.000 0.497 50 P HA 0.075 nan 4.420 nan 0.000 0.268 50 P C 0.743 178.059 177.300 0.026 0.000 1.205 50 P CA -0.329 62.783 63.100 0.020 0.000 0.771 50 P CB 0.621 32.329 31.700 0.013 0.000 0.858 51 M N 2.421 122.036 119.600 0.025 0.000 2.202 51 M HA -0.154 4.327 4.480 0.001 0.000 0.262 51 M C 1.906 178.222 176.300 0.026 0.000 1.063 51 M CA 1.664 56.982 55.300 0.030 0.000 1.097 51 M CB -1.475 31.140 32.600 0.024 0.000 1.382 51 M HN 0.517 nan 8.290 nan 0.000 0.413 52 N N 0.119 118.829 118.700 0.016 0.000 2.289 52 N HA -0.167 4.573 4.740 0.001 0.000 0.184 52 N C 1.518 177.028 175.510 0.000 0.000 1.016 52 N CA 1.205 54.259 53.050 0.007 0.000 0.872 52 N CB -0.277 38.212 38.487 0.003 0.000 0.973 52 N HN 0.284 nan 8.380 nan 0.000 0.433 53 I N 1.314 121.887 120.570 0.004 0.000 2.277 53 I HA -0.096 4.075 4.170 0.001 0.000 0.243 53 I C 2.506 178.617 176.117 -0.011 0.000 1.094 53 I CA 0.501 61.794 61.300 -0.011 0.000 1.393 53 I CB -0.948 37.052 38.000 0.001 0.000 1.078 53 I HN -0.044 nan 8.210 nan 0.000 0.417 54 V N 1.601 121.546 119.914 0.053 0.000 2.332 54 V HA -0.256 3.864 4.120 0.001 0.000 0.248 54 V C 2.830 178.992 176.094 0.113 0.000 1.055 54 V CA 1.840 64.230 62.300 0.150 0.000 1.038 54 V CB -1.125 30.793 31.823 0.158 0.000 0.651 54 V HN 0.441 nan 8.190 nan 0.000 0.450 55 A N -0.812 122.040 122.820 0.052 0.000 1.898 55 A HA -0.281 4.040 4.320 0.001 0.000 0.216 55 A C 2.272 179.849 177.584 -0.012 0.000 1.181 55 A CA 1.950 54.007 52.037 0.034 0.000 0.620 55 A CB -0.519 18.495 19.000 0.023 0.000 0.819 55 A HN 0.596 nan 8.150 nan 0.000 0.442 56 Q N -0.394 119.379 119.800 -0.044 0.000 2.084 56 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 56 Q C 2.236 178.145 176.000 -0.151 0.000 0.978 56 Q CA 1.690 57.447 55.803 -0.077 0.000 0.844 56 Q CB -0.087 28.608 28.738 -0.072 0.000 0.898 56 Q HN 0.689 nan 8.270 nan 0.000 0.426 57 R N -1.341 118.991 120.500 -0.279 0.000 2.093 57 R HA -0.064 4.277 4.340 0.001 0.000 0.224 57 R C 1.140 177.051 176.300 -0.648 0.000 1.101 57 R CA 1.371 57.128 56.100 -0.572 0.000 0.979 57 R CB 0.170 29.888 30.300 -0.969 0.000 0.877 57 R HN 0.388 nan 8.270 nan 0.000 0.441 58 Y N -1.802 118.491 120.300 -0.012 0.000 2.471 58 Y HA 0.322 4.872 4.550 0.001 0.000 0.249 58 Y C 2.127 178.016 175.900 -0.018 0.000 1.116 58 Y CA -0.224 57.866 58.100 -0.016 0.000 1.240 58 Y CB 0.195 38.646 38.460 -0.016 0.000 1.251 58 Y HN 0.041 nan 8.280 nan 0.000 0.527 59 G N 1.107 109.958 108.800 0.084 0.000 2.513 59 G HA2 -0.343 3.618 3.960 0.001 0.000 0.219 59 G HA3 -0.343 3.618 3.960 0.001 0.000 0.219 59 G C 1.849 176.766 174.900 0.029 0.000 1.160 59 G CA 1.430 46.561 45.100 0.051 0.000 0.767 59 G HN 0.445 nan 8.290 nan 0.000 0.571 60 A N 0.467 123.296 122.820 0.014 0.000 1.873 60 A HA 0.056 4.377 4.320 0.001 0.000 0.215 60 A C 2.728 180.307 177.584 -0.009 0.000 1.186 60 A CA 2.232 54.268 52.037 -0.001 0.000 0.616 60 A CB -0.619 18.376 19.000 -0.007 0.000 0.823 60 A HN 0.324 nan 8.150 nan 0.000 0.442 61 S N -0.414 115.296 115.700 0.016 0.000 2.368 61 S HA -0.122 4.349 4.470 0.001 0.000 0.225 61 S C 1.877 176.476 174.600 -0.003 0.000 1.030 61 S CA 1.404 59.613 58.200 0.014 0.000 0.999 61 S CB -0.426 62.811 63.200 0.063 0.000 0.844 61 S HN 0.325 nan 8.310 nan 0.000 0.459 62 V N 1.754 121.679 119.914 0.018 0.000 2.358 62 V HA -0.142 3.979 4.120 0.001 0.000 0.246 62 V C 2.490 178.557 176.094 -0.044 0.000 1.047 62 V CA 1.758 64.054 62.300 -0.007 0.000 1.035 62 V CB -0.571 31.262 31.823 0.017 0.000 0.658 62 V HN 0.377 nan 8.190 nan 0.000 0.452 63 R N -0.319 120.151 120.500 -0.050 0.000 2.096 63 R HA -0.199 4.142 4.340 0.001 0.000 0.235 63 R C 2.365 178.558 176.300 -0.177 0.000 1.127 63 R CA 1.714 57.753 56.100 -0.102 0.000 0.968 63 R CB -0.152 30.099 30.300 -0.082 0.000 0.861 63 R HN 0.609 nan 8.270 nan 0.000 0.440 64 Q N -0.064 119.647 119.800 -0.149 0.000 2.079 64 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 64 Q C 1.702 177.606 176.000 -0.161 0.000 0.974 64 Q CA 1.625 57.322 55.803 -0.177 0.000 0.840 64 Q CB -0.157 28.508 28.738 -0.121 0.000 0.898 64 Q HN 0.353 nan 8.270 nan 0.000 0.430 65 D N 0.227 120.560 120.400 -0.113 0.000 2.104 65 D HA -0.146 4.495 4.640 0.001 0.000 0.194 65 D C 1.808 178.044 176.300 -0.106 0.000 0.994 65 D CA 1.002 54.944 54.000 -0.096 0.000 0.830 65 D CB -0.025 40.735 40.800 -0.067 0.000 0.959 65 D HN 0.002 nan 8.370 nan 0.000 0.452 66 V N 0.434 120.284 119.914 -0.108 0.000 2.343 66 V HA -0.209 3.911 4.120 0.001 0.000 0.247 66 V C 2.705 178.716 176.094 -0.137 0.000 1.051 66 V CA 1.295 63.535 62.300 -0.099 0.000 1.036 66 V CB -0.457 31.316 31.823 -0.084 0.000 0.654 66 V HN 0.301 nan 8.190 nan 0.000 0.451 67 L N 0.114 121.203 121.223 -0.224 0.000 2.056 67 L HA -0.058 4.283 4.340 0.001 0.000 0.207 67 L C 2.629 179.351 176.870 -0.248 0.000 1.078 67 L CA 1.711 56.366 54.840 -0.308 0.000 0.749 67 L CB -1.092 40.648 42.059 -0.533 0.000 0.901 67 L HN 0.461 nan 8.230 nan 0.000 0.433 68 G N -0.669 108.001 108.800 -0.218 0.000 2.402 68 G HA2 -0.295 3.666 3.960 0.001 0.000 0.216 68 G HA3 -0.295 3.666 3.960 0.001 0.000 0.216 68 G C 1.342 176.151 174.900 -0.151 0.000 1.162 68 G CA 0.824 45.805 45.100 -0.199 0.000 0.777 68 G HN 0.390 nan 8.290 nan 0.000 0.539 69 D N 0.575 120.911 120.400 -0.106 0.000 2.117 69 D HA -0.083 4.558 4.640 0.001 0.000 0.197 69 D C 2.572 178.862 176.300 -0.017 0.000 0.987 69 D CA 0.672 54.639 54.000 -0.055 0.000 0.829 69 D CB -0.103 40.671 40.800 -0.043 0.000 0.961 69 D HN 0.329 nan 8.370 nan 0.000 0.460 70 L N 0.069 121.279 121.223 -0.022 0.000 2.093 70 L HA -0.141 4.199 4.340 0.001 0.000 0.208 70 L C 2.942 179.859 176.870 0.079 0.000 1.085 70 L CA 0.657 55.520 54.840 0.038 0.000 0.755 70 L CB -0.349 41.736 42.059 0.042 0.000 0.904 70 L HN 0.089 nan 8.230 nan 0.000 0.435 71 M N -0.826 118.748 119.600 -0.044 0.000 2.080 71 M HA -0.207 4.274 4.480 0.001 0.000 0.260 71 M C 2.522 178.994 176.300 0.286 0.000 1.068 71 M CA 1.791 57.013 55.300 -0.129 0.000 1.109 71 M CB -0.315 32.043 32.600 -0.403 0.000 1.342 71 M HN 0.193 nan 8.290 nan 0.000 0.405 72 S N -0.245 115.552 115.700 0.160 0.000 2.345 72 S HA -0.141 4.329 4.470 0.001 0.000 0.220 72 S C 1.813 176.590 174.600 0.295 0.000 1.031 72 S CA 1.215 59.574 58.200 0.265 0.000 0.996 72 S CB -0.429 62.810 63.200 0.066 0.000 0.882 72 S HN 0.399 nan 8.310 nan 0.000 0.445 73 R N 1.649 122.257 120.500 0.179 0.000 2.080 73 R HA -0.101 4.240 4.340 0.001 0.000 0.236 73 R C 1.902 178.308 176.300 0.177 0.000 1.137 73 R CA 1.680 57.867 56.100 0.145 0.000 0.943 73 R CB -0.362 29.995 30.300 0.095 0.000 0.846 73 R HN 0.357 nan 8.270 nan 0.000 0.431 74 N N -0.144 118.700 118.700 0.240 0.000 2.244 74 N HA -0.180 4.561 4.740 0.001 0.000 0.183 74 N C 1.617 177.286 175.510 0.265 0.000 1.016 74 N CA 1.192 54.392 53.050 0.250 0.000 0.866 74 N CB -0.258 38.426 38.487 0.329 0.000 0.980 74 N HN 0.202 nan 8.380 nan 0.000 0.430 75 F N 2.169 122.271 119.950 0.254 0.000 2.113 75 F HA 0.002 4.530 4.527 0.001 0.000 0.297 75 F C 2.167 178.020 175.800 0.089 0.000 1.103 75 F CA 0.925 59.030 58.000 0.174 0.000 1.248 75 F CB -0.415 38.720 39.000 0.226 0.000 0.999 75 F HN -0.123 nan 8.300 nan 0.000 0.475 76 I N 0.311 120.855 120.570 -0.043 0.000 2.226 76 I HA -0.292 3.879 4.170 0.001 0.000 0.245 76 I C 1.984 177.996 176.117 -0.176 0.000 1.100 76 I CA 1.525 62.717 61.300 -0.181 0.000 1.374 76 I CB -0.639 37.373 38.000 0.022 0.000 1.057 76 I HN 0.104 nan 8.210 nan 0.000 0.413 77 D N 1.101 121.459 120.400 -0.068 0.000 2.144 77 D HA -0.136 4.504 4.640 0.001 0.000 0.199 77 D C 2.254 178.496 176.300 -0.097 0.000 0.984 77 D CA 1.519 55.486 54.000 -0.055 0.000 0.834 77 D CB -0.126 40.674 40.800 0.000 0.000 0.955 77 D HN 0.348 nan 8.370 nan 0.000 0.465 78 A N 1.335 124.080 122.820 -0.126 0.000 1.877 78 A HA -0.136 4.184 4.320 0.001 0.000 0.216 78 A C 2.342 179.804 177.584 -0.204 0.000 1.186 78 A CA 1.436 53.391 52.037 -0.135 0.000 0.620 78 A CB -0.834 18.106 19.000 -0.099 0.000 0.822 78 A HN 0.415 nan 8.150 nan 0.000 0.443 79 I N -2.816 117.522 120.570 -0.386 0.000 2.493 79 I HA -0.112 4.058 4.170 0.001 0.000 0.254 79 I C 2.113 178.104 176.117 -0.211 0.000 1.160 79 I CA 1.218 62.310 61.300 -0.348 0.000 1.445 79 I CB -0.392 37.257 38.000 -0.586 0.000 1.086 79 I HN 0.218 nan 8.210 nan 0.000 0.433 80 I N 1.604 122.064 120.570 -0.183 0.000 2.202 80 I HA -0.243 3.928 4.170 0.001 0.000 0.242 80 I C 2.782 178.850 176.117 -0.082 0.000 1.091 80 I CA 1.601 62.834 61.300 -0.112 0.000 1.368 80 I CB -0.354 37.595 38.000 -0.085 0.000 1.058 80 I HN 0.266 nan 8.210 nan 0.000 0.410 81 K N 0.921 121.274 120.400 -0.078 0.000 2.026 81 K HA -0.190 4.131 4.320 0.001 0.000 0.208 81 K C 1.896 178.466 176.600 -0.051 0.000 1.048 81 K CA 1.413 57.667 56.287 -0.054 0.000 0.929 81 K CB 0.072 32.544 32.500 -0.045 0.000 0.713 81 K HN 0.124 nan 8.250 nan 0.000 0.439 82 E N 0.861 121.025 120.200 -0.060 0.000 2.418 82 E HA -0.077 4.274 4.350 0.001 0.000 0.197 82 E C -0.176 176.396 176.600 -0.046 0.000 1.026 82 E CA 0.493 56.866 56.400 -0.045 0.000 0.862 82 E CB 0.137 29.815 29.700 -0.037 0.000 0.799 82 E HN 0.284 nan 8.360 nan 0.000 0.518 83 K N 0.205 120.568 120.400 -0.062 0.000 3.125 83 K HA -0.182 4.139 4.320 0.001 0.000 0.268 83 K C -0.319 176.241 176.600 -0.066 0.000 1.078 83 K CA 0.351 56.602 56.287 -0.061 0.000 0.775 83 K CB -1.760 30.714 32.500 -0.044 0.000 1.253 83 K HN 0.179 nan 8.250 nan 0.000 0.486 84 I N 1.149 121.674 120.570 -0.075 0.000 2.460 84 I HA 0.231 4.402 4.170 0.001 0.000 0.298 84 I C 0.073 176.111 176.117 -0.131 0.000 0.989 84 I CA -0.915 60.352 61.300 -0.056 0.000 1.173 84 I CB 1.525 39.563 38.000 0.062 0.000 1.338 84 I HN 0.055 nan 8.210 nan 0.000 0.456 85 N N 6.437 125.039 118.700 -0.163 0.000 2.491 85 N HA 0.393 5.134 4.740 0.001 0.000 0.274 85 N C -2.727 172.701 175.510 -0.137 0.000 1.023 85 N CA -1.447 51.499 53.050 -0.174 0.000 0.902 85 N CB 1.781 40.179 38.487 -0.148 0.000 1.267 85 N HN 0.174 nan 8.380 nan 0.000 0.503 86 P HA 0.158 nan 4.420 nan 0.000 0.271 86 P C -0.696 176.755 177.300 0.252 0.000 1.218 86 P CA -0.330 62.700 63.100 -0.117 0.000 0.780 86 P CB 0.673 32.079 31.700 -0.491 0.000 0.901 87 A N 2.702 125.728 122.820 0.343 0.000 2.276 87 A HA 0.632 4.953 4.320 0.001 0.000 0.300 87 A C 0.945 178.624 177.584 0.160 0.000 1.235 87 A CA 0.416 52.628 52.037 0.291 0.000 0.867 87 A CB -0.810 18.367 19.000 0.295 0.000 1.137 87 A HN 0.791 nan 8.150 nan 0.000 0.527 88 G N 1.423 110.275 108.800 0.086 0.000 2.564 88 G HA2 0.241 4.202 3.960 0.001 0.000 0.273 88 G HA3 0.241 4.202 3.960 0.001 0.000 0.273 88 G C 0.496 175.446 174.900 0.082 0.000 1.242 88 G CA 0.133 45.274 45.100 0.068 0.000 0.951 88 G HN 2.345 nan 8.290 nan 0.000 0.564 89 A N 1.228 124.097 122.820 0.082 0.000 2.276 89 A HA 0.740 5.060 4.320 0.001 0.000 0.300 89 A C -1.429 176.220 177.584 0.107 0.000 1.235 89 A CA -0.486 51.606 52.037 0.091 0.000 0.867 89 A CB 0.328 19.375 19.000 0.078 0.000 1.137 89 A HN 0.654 nan 8.150 nan 0.000 0.527 90 P HA 0.347 nan 4.420 nan 0.000 0.272 90 P C -0.298 177.035 177.300 0.055 0.000 1.230 90 P CA 0.000 63.144 63.100 0.074 0.000 0.788 90 P CB 0.662 32.286 31.700 -0.126 0.000 0.949 91 T N 1.673 116.242 114.554 0.024 0.000 2.758 91 T HA 0.313 4.664 4.350 0.001 0.000 0.285 91 T C -0.564 174.129 174.700 -0.011 0.000 0.981 91 T CA -0.108 62.025 62.100 0.056 0.000 0.965 91 T CB -0.146 68.750 68.868 0.047 0.000 0.927 91 T HN 0.118 nan 8.240 nan 0.000 0.448 92 Y N 1.987 122.272 120.300 -0.025 0.000 2.335 92 Y HA 0.383 4.933 4.550 0.001 0.000 0.331 92 Y C 0.375 176.307 175.900 0.054 0.000 1.094 92 Y CA -0.702 57.405 58.100 0.011 0.000 1.253 92 Y CB 0.832 39.297 38.460 0.009 0.000 1.203 92 Y HN 0.298 nan 8.280 nan 0.000 0.508 93 V N 6.667 126.692 119.914 0.185 0.000 2.276 93 V HA 0.253 4.374 4.120 0.001 0.000 0.268 93 V C -2.205 174.014 176.094 0.209 0.000 1.032 93 V CA -1.906 60.483 62.300 0.147 0.000 0.810 93 V CB 0.448 32.308 31.823 0.061 0.000 1.060 93 V HN 0.607 nan 8.190 nan 0.000 0.446 94 P HA 0.249 nan 4.420 nan 0.000 0.275 94 P C 0.421 177.883 177.300 0.271 0.000 1.228 94 P CA 0.386 63.706 63.100 0.367 0.000 0.786 94 P CB 1.725 33.686 31.700 0.434 0.000 0.927 95 G N 1.779 110.705 108.800 0.211 0.000 2.509 95 G HA2 0.194 4.155 3.960 0.001 0.000 0.269 95 G HA3 0.194 4.155 3.960 0.001 0.000 0.269 95 G C -0.633 174.492 174.900 0.375 0.000 1.416 95 G CA -0.573 44.626 45.100 0.165 0.000 1.052 95 G HN 0.503 nan 8.290 nan 0.000 0.542 96 E N -0.479 119.891 120.200 0.284 0.000 2.229 96 E HA 0.197 4.548 4.350 0.001 0.000 0.283 96 E C -1.377 175.463 176.600 0.401 0.000 1.030 96 E CA -0.235 56.329 56.400 0.274 0.000 0.836 96 E CB 1.373 31.159 29.700 0.143 0.000 1.068 96 E HN 0.369 nan 8.360 nan 0.000 0.401 97 Y N 3.846 124.275 120.300 0.214 0.000 2.350 97 Y HA 0.288 4.839 4.550 0.001 0.000 0.340 97 Y C -0.620 175.316 175.900 0.060 0.000 1.006 97 Y CA -0.687 57.471 58.100 0.097 0.000 1.166 97 Y CB 0.570 38.894 38.460 -0.227 0.000 1.168 97 Y HN 0.269 nan 8.280 nan 0.000 0.502 98 K N 6.132 126.139 120.400 -0.655 0.000 2.378 98 K HA 0.474 4.794 4.320 0.001 0.000 0.252 98 K C -1.773 174.389 176.600 -0.730 0.000 0.931 98 K CA -0.515 55.444 56.287 -0.546 0.000 0.794 98 K CB 1.010 33.389 32.500 -0.201 0.000 1.181 98 K HN 0.811 nan 8.250 nan 0.000 0.425 99 L N 3.498 124.409 121.223 -0.520 0.000 2.455 99 L HA 0.248 4.589 4.340 0.001 0.000 0.272 99 L C 1.185 177.967 176.870 -0.147 0.000 1.174 99 L CA 1.081 55.748 54.840 -0.288 0.000 0.869 99 L CB 0.573 42.562 42.059 -0.116 0.000 1.130 99 L HN 1.085 nan 8.230 nan 0.000 0.474 100 G N 2.041 110.798 108.800 -0.070 0.000 2.159 100 G HA2 -0.205 3.756 3.960 0.001 0.000 0.256 100 G HA3 -0.205 3.756 3.960 0.001 0.000 0.256 100 G C 0.055 174.946 174.900 -0.016 0.000 0.977 100 G CA -0.143 44.943 45.100 -0.025 0.000 0.652 100 G HN 0.631 nan 8.290 nan 0.000 0.531 101 E N 0.038 120.221 120.200 -0.027 0.000 2.336 101 E HA 0.405 4.756 4.350 0.001 0.000 0.267 101 E C -1.171 175.478 176.600 0.083 0.000 0.906 101 E CA -1.103 55.305 56.400 0.013 0.000 0.781 101 E CB 1.274 30.969 29.700 -0.009 0.000 1.261 101 E HN 0.132 nan 8.360 nan 0.000 0.436 102 D N 0.962 121.423 120.400 0.103 0.000 2.372 102 D HA 0.110 4.750 4.640 0.001 0.000 0.243 102 D C -0.856 175.592 176.300 0.246 0.000 1.121 102 D CA 0.297 54.393 54.000 0.160 0.000 0.898 102 D CB 0.458 41.322 40.800 0.107 0.000 1.202 102 D HN 0.170 nan 8.370 nan 0.000 0.428 103 F N 1.456 121.505 119.950 0.166 0.000 2.404 103 F HA 0.272 4.800 4.527 0.001 0.000 0.354 103 F C -0.252 175.693 175.800 0.241 0.000 1.122 103 F CA -0.417 57.716 58.000 0.222 0.000 1.080 103 F CB 1.029 40.210 39.000 0.302 0.000 1.131 103 F HN -0.041 nan 8.300 nan 0.000 0.471 104 T N 7.390 121.657 114.554 -0.478 0.000 2.797 104 T HA 0.529 4.880 4.350 0.001 0.000 0.279 104 T C -1.312 173.016 174.700 -0.620 0.000 0.991 104 T CA -0.280 61.569 62.100 -0.417 0.000 0.979 104 T CB 0.945 69.696 68.868 -0.195 0.000 0.943 104 T HN 0.556 nan 8.240 nan 0.000 0.444 105 Y N -0.166 119.811 120.300 -0.538 0.000 2.625 105 Y HA 0.809 5.360 4.550 0.001 0.000 0.338 105 Y C -0.459 175.358 175.900 -0.140 0.000 1.123 105 Y CA -1.305 56.595 58.100 -0.334 0.000 1.046 105 Y CB 1.154 39.475 38.460 -0.232 0.000 1.299 105 Y HN 0.648 nan 8.280 nan 0.000 0.464 106 S N 0.670 116.304 115.700 -0.110 0.000 2.632 106 S HA 0.900 5.371 4.470 0.001 0.000 0.289 106 S C -1.801 172.723 174.600 -0.126 0.000 1.115 106 S CA -0.729 57.350 58.200 -0.202 0.000 0.889 106 S CB 1.810 64.927 63.200 -0.138 0.000 1.116 106 S HN 0.887 nan 8.310 nan 0.000 0.486 107 V N 1.235 121.029 119.914 -0.199 0.000 2.638 107 V HA 0.577 4.698 4.120 0.001 0.000 0.306 107 V C -0.797 175.211 176.094 -0.144 0.000 1.052 107 V CA -0.632 61.466 62.300 -0.336 0.000 0.885 107 V CB 1.618 32.927 31.823 -0.855 0.000 0.999 107 V HN 1.005 nan 8.190 nan 0.000 0.424 108 E N 4.203 124.332 120.200 -0.117 0.000 2.227 108 E HA 0.857 5.208 4.350 0.001 0.000 0.268 108 E C -1.377 175.231 176.600 0.013 0.000 0.907 108 E CA -0.520 55.783 56.400 -0.162 0.000 0.786 108 E CB 2.802 32.426 29.700 -0.127 0.000 1.191 108 E HN 0.599 nan 8.360 nan 0.000 0.411 109 F N -1.665 118.275 119.950 -0.017 0.000 2.842 109 F HA 0.429 4.957 4.527 0.001 0.000 0.319 109 F C -1.292 174.528 175.800 0.033 0.000 1.159 109 F CA -1.273 56.739 58.000 0.020 0.000 0.902 109 F CB 0.869 39.904 39.000 0.058 0.000 1.311 109 F HN 0.085 nan 8.300 nan 0.000 0.453 110 E N 1.795 122.167 120.200 0.287 0.000 2.204 110 E HA 0.566 4.917 4.350 0.001 0.000 0.276 110 E C -0.301 176.501 176.600 0.337 0.000 0.974 110 E CA -0.824 55.688 56.400 0.187 0.000 0.815 110 E CB 2.686 32.474 29.700 0.147 0.000 1.119 110 E HN 0.697 nan 8.360 nan 0.000 0.393 111 V N 0.045 120.083 119.914 0.206 0.000 3.369 111 V HA 0.630 4.750 4.120 0.001 0.000 0.309 111 V C -0.432 175.731 176.094 0.115 0.000 1.069 111 V CA -0.512 61.861 62.300 0.123 0.000 1.042 111 V CB 0.437 32.274 31.823 0.023 0.000 1.192 111 V HN 0.719 nan 8.190 nan 0.000 0.447 112 Y N -1.623 118.725 120.300 0.080 0.000 2.655 112 Y HA 0.929 5.479 4.550 0.001 0.000 0.336 112 Y C -2.929 172.993 175.900 0.037 0.000 1.154 112 Y CA -2.827 55.305 58.100 0.052 0.000 1.055 112 Y CB 0.198 38.687 38.460 0.048 0.000 1.295 112 Y HN 0.623 nan 8.280 nan 0.000 0.465 113 P HA 0.260 nan 4.420 nan 0.000 0.280 113 P C -0.847 176.613 177.300 0.266 0.000 1.244 113 P CA -0.155 63.059 63.100 0.190 0.000 0.784 113 P CB 1.667 33.442 31.700 0.125 0.000 0.913 114 E N 1.024 121.316 120.200 0.152 0.000 2.349 114 E HA 0.190 4.541 4.350 0.001 0.000 0.262 114 E C -0.155 176.502 176.600 0.095 0.000 1.088 114 E CA -0.917 55.572 56.400 0.147 0.000 0.899 114 E CB 1.214 30.962 29.700 0.080 0.000 1.044 114 E HN 0.193 nan 8.360 nan 0.000 0.420 115 V N 2.642 122.603 119.914 0.078 0.000 2.485 115 V HA -0.051 4.070 4.120 0.001 0.000 0.287 115 V C 0.587 176.703 176.094 0.037 0.000 1.022 115 V CA 0.721 63.050 62.300 0.048 0.000 1.067 115 V CB -0.264 31.580 31.823 0.036 0.000 0.967 115 V HN 0.586 nan 8.190 nan 0.000 0.479 116 E N 5.895 126.114 120.200 0.030 0.000 2.416 116 E HA 0.844 5.195 4.350 0.001 0.000 0.273 116 E C -1.398 175.212 176.600 0.018 0.000 0.935 116 E CA -1.038 55.376 56.400 0.023 0.000 0.784 116 E CB 2.399 32.113 29.700 0.023 0.000 1.301 116 E HN 0.389 nan 8.360 nan 0.000 0.454 117 L N 0.000 121.231 121.223 0.014 0.000 2.949 117 L HA 0.000 4.341 4.340 0.001 0.000 0.249 117 L CA 0.000 54.847 54.840 0.011 0.000 0.813 117 L CB 0.000 42.065 42.059 0.010 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502