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 3ofr_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 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 K N -0.338 120.046 120.400 -0.026 0.000 4.968 3 K HA -0.253 4.067 4.320 0.000 0.000 0.445 3 K C 1.330 177.897 176.600 -0.054 0.000 0.516 3 K CA 1.064 57.331 56.287 -0.033 0.000 1.930 3 K CB -1.416 31.076 32.500 -0.014 0.000 0.507 3 K HN 0.025 nan 8.250 nan 0.000 0.542 4 K N 1.961 122.338 120.400 -0.038 0.000 2.097 4 K HA 0.167 4.487 4.320 0.000 0.000 0.205 4 K C 1.843 178.410 176.600 -0.056 0.000 1.050 4 K CA 2.269 58.527 56.287 -0.048 0.000 0.938 4 K CB -0.157 32.337 32.500 -0.009 0.000 0.718 4 K HN 0.377 nan 8.250 nan 0.000 0.442 5 S N 0.515 116.192 115.700 -0.039 0.000 2.353 5 S HA -0.176 4.294 4.470 0.000 0.000 0.222 5 S C 2.014 176.583 174.600 -0.050 0.000 1.035 5 S CA 1.324 59.502 58.200 -0.037 0.000 1.025 5 S CB -0.705 62.480 63.200 -0.026 0.000 0.902 5 S HN 0.571 nan 8.310 nan 0.000 0.440 6 A N 1.878 124.665 122.820 -0.055 0.000 1.859 6 A HA -0.231 4.089 4.320 0.000 0.000 0.217 6 A C 2.063 179.592 177.584 -0.091 0.000 1.198 6 A CA 2.176 54.176 52.037 -0.062 0.000 0.629 6 A CB -0.838 18.128 19.000 -0.058 0.000 0.830 6 A HN 0.506 nan 8.150 nan 0.000 0.446 7 R N -0.099 120.318 120.500 -0.138 0.000 2.133 7 R HA -0.178 4.162 4.340 0.000 0.000 0.247 7 R C 1.927 178.128 176.300 -0.165 0.000 1.151 7 R CA 2.104 58.073 56.100 -0.218 0.000 0.971 7 R CB -0.536 29.532 30.300 -0.388 0.000 0.866 7 R HN 0.614 nan 8.270 nan 0.000 0.447 8 I N 0.809 121.311 120.570 -0.114 0.000 2.202 8 I HA -0.283 3.887 4.170 0.000 0.000 0.242 8 I C 2.561 178.643 176.117 -0.057 0.000 1.091 8 I CA 1.766 63.021 61.300 -0.076 0.000 1.368 8 I CB -0.467 37.504 38.000 -0.049 0.000 1.058 8 I HN 0.287 nan 8.210 nan 0.000 0.410 9 R N 1.241 121.711 120.500 -0.050 0.000 2.115 9 R HA -0.097 4.243 4.340 0.000 0.000 0.230 9 R C 2.269 178.547 176.300 -0.037 0.000 1.111 9 R CA 0.965 57.043 56.100 -0.036 0.000 0.976 9 R CB -0.600 29.682 30.300 -0.029 0.000 0.870 9 R HN 0.216 nan 8.270 nan 0.000 0.445 10 R N 0.535 121.004 120.500 -0.051 0.000 2.091 10 R HA -0.088 4.252 4.340 0.000 0.000 0.238 10 R C 2.320 178.599 176.300 -0.035 0.000 1.136 10 R CA 1.829 57.901 56.100 -0.045 0.000 0.959 10 R CB -0.385 29.874 30.300 -0.068 0.000 0.856 10 R HN 0.444 nan 8.270 nan 0.000 0.437 11 A N -0.464 122.325 122.820 -0.050 0.000 2.016 11 A HA -0.064 4.256 4.320 0.000 0.000 0.217 11 A C 2.054 179.628 177.584 -0.018 0.000 1.162 11 A CA 1.349 53.366 52.037 -0.033 0.000 0.662 11 A CB -0.330 18.640 19.000 -0.050 0.000 0.812 11 A HN 0.246 nan 8.150 nan 0.000 0.450 12 T N -0.664 113.877 114.554 -0.021 0.000 2.708 12 T HA -0.143 4.207 4.350 0.000 0.000 0.266 12 T C 2.100 176.795 174.700 -0.008 0.000 1.037 12 T CA 1.476 63.567 62.100 -0.015 0.000 1.146 12 T CB -0.218 68.640 68.868 -0.016 0.000 0.865 12 T HN 0.526 nan 8.240 nan 0.000 0.435 13 R N 0.625 121.122 120.500 -0.005 0.000 2.088 13 R HA -0.132 4.208 4.340 0.000 0.000 0.232 13 R C 2.648 178.949 176.300 0.002 0.000 1.136 13 R CA 1.697 57.796 56.100 -0.001 0.000 0.926 13 R CB -0.653 29.648 30.300 0.001 0.000 0.837 13 R HN 0.368 nan 8.270 nan 0.000 0.429 14 A N 1.629 124.454 122.820 0.007 0.000 1.859 14 A HA -0.256 4.064 4.320 0.000 0.000 0.218 14 A C 2.137 179.723 177.584 0.004 0.000 1.209 14 A CA 1.855 53.900 52.037 0.012 0.000 0.639 14 A CB -0.773 18.242 19.000 0.024 0.000 0.835 14 A HN 0.353 nan 8.150 nan 0.000 0.450 15 R N -1.019 119.480 120.500 -0.002 0.000 2.191 15 R HA -0.256 4.084 4.340 0.000 0.000 0.248 15 R C 2.262 178.558 176.300 -0.008 0.000 1.127 15 R CA 2.276 58.370 56.100 -0.010 0.000 0.943 15 R CB -0.842 29.451 30.300 -0.012 0.000 0.891 15 R HN 0.517 nan 8.270 nan 0.000 0.439 16 R N 1.053 121.549 120.500 -0.006 0.000 2.091 16 R HA -0.065 4.275 4.340 0.000 0.000 0.238 16 R C 2.128 178.426 176.300 -0.002 0.000 1.136 16 R CA 1.438 57.535 56.100 -0.005 0.000 0.959 16 R CB -0.283 30.014 30.300 -0.004 0.000 0.856 16 R HN 0.025 nan 8.270 nan 0.000 0.437 17 K N -0.222 120.179 120.400 0.000 0.000 2.365 17 K HA -0.051 4.269 4.320 0.000 0.000 0.199 17 K C 1.337 177.939 176.600 0.003 0.000 1.045 17 K CA 0.627 56.916 56.287 0.003 0.000 0.962 17 K CB 0.030 32.534 32.500 0.006 0.000 0.759 17 K HN 0.138 nan 8.250 nan 0.000 0.469 18 L N 0.776 121.999 121.223 0.000 0.000 2.249 18 L HA 0.009 4.349 4.340 0.000 0.000 0.207 18 L C 2.434 179.301 176.870 -0.005 0.000 1.090 18 L CA 1.329 56.167 54.840 -0.002 0.000 0.802 18 L CB -0.445 41.608 42.059 -0.009 0.000 0.947 18 L HN 0.189 nan 8.230 nan 0.000 0.453 19 Q N -0.423 119.373 119.800 -0.007 0.000 2.083 19 Q HA -0.247 4.093 4.340 0.000 0.000 0.198 19 Q C 2.019 178.017 176.000 -0.004 0.000 0.969 19 Q CA 1.724 57.522 55.803 -0.007 0.000 0.838 19 Q CB -0.017 28.716 28.738 -0.008 0.000 0.900 19 Q HN 0.579 nan 8.270 nan 0.000 0.436 20 E N 0.248 120.447 120.200 -0.002 0.000 2.097 20 E HA -0.203 4.147 4.350 0.000 0.000 0.196 20 E C 1.817 178.417 176.600 0.001 0.000 1.000 20 E CA 1.222 57.622 56.400 -0.000 0.000 0.804 20 E CB -0.090 29.610 29.700 0.001 0.000 0.740 20 E HN 0.455 nan 8.360 nan 0.000 0.454 21 L N -0.036 121.188 121.223 0.002 0.000 2.554 21 L HA 0.145 4.485 4.340 0.000 0.000 0.226 21 L C 0.809 177.681 176.870 0.004 0.000 1.137 21 L CA 0.201 55.044 54.840 0.005 0.000 0.863 21 L CB -0.057 42.007 42.059 0.008 0.000 0.985 21 L HN 0.333 nan 8.230 nan 0.000 0.451 22 G N 1.301 110.101 108.800 0.001 0.000 2.330 22 G HA2 -0.042 3.918 3.960 0.000 0.000 0.239 22 G HA3 -0.042 3.918 3.960 0.000 0.000 0.239 22 G C -0.178 174.723 174.900 0.001 0.000 0.818 22 G CA 0.223 45.323 45.100 -0.000 0.000 1.189 22 G HN 0.533 nan 8.290 nan 0.000 0.337 23 A N 2.515 125.333 122.820 -0.002 0.000 2.466 23 A HA 0.916 5.236 4.320 0.000 0.000 0.284 23 A C 0.359 177.937 177.584 -0.011 0.000 1.049 23 A CA 0.363 52.399 52.037 -0.001 0.000 0.760 23 A CB 0.797 19.799 19.000 0.003 0.000 1.274 23 A HN 2.278 nan 8.150 nan 0.000 0.412 24 T N 0.991 115.540 114.554 -0.008 0.000 2.750 24 T HA 0.252 4.602 4.350 0.000 0.000 0.277 24 T C 0.298 174.977 174.700 -0.035 0.000 0.996 24 T CA 0.320 62.410 62.100 -0.016 0.000 1.195 24 T CB -0.494 68.370 68.868 -0.007 0.000 0.963 24 T HN 0.945 nan 8.240 nan 0.000 0.516 25 R N 2.951 123.419 120.500 -0.053 0.000 2.589 25 R HA 0.642 4.982 4.340 0.000 0.000 0.293 25 R C -0.798 175.429 176.300 -0.123 0.000 0.963 25 R CA -1.339 54.706 56.100 -0.091 0.000 0.905 25 R CB 0.990 31.238 30.300 -0.088 0.000 1.144 25 R HN 0.519 nan 8.270 nan 0.000 0.459 26 L N 3.668 124.773 121.223 -0.196 0.000 2.283 26 L HA 0.281 4.621 4.340 0.000 0.000 0.287 26 L C -1.211 175.464 176.870 -0.324 0.000 1.073 26 L CA -0.306 54.400 54.840 -0.222 0.000 0.822 26 L CB 1.299 43.194 42.059 -0.274 0.000 1.186 26 L HN 0.518 nan 8.230 nan 0.000 0.436 27 V N 6.447 126.231 119.914 -0.216 0.000 2.347 27 V HA 0.415 4.535 4.120 0.000 0.000 0.280 27 V C 0.054 176.052 176.094 -0.160 0.000 1.021 27 V CA -0.610 61.562 62.300 -0.213 0.000 0.847 27 V CB 1.502 33.262 31.823 -0.104 0.000 0.990 27 V HN 0.588 nan 8.190 nan 0.000 0.444 28 V N 5.331 125.104 119.914 -0.234 0.000 2.612 28 V HA 0.642 4.762 4.120 0.000 0.000 0.301 28 V C -0.655 175.471 176.094 0.054 0.000 1.046 28 V CA -0.210 62.038 62.300 -0.088 0.000 0.946 28 V CB 1.687 33.438 31.823 -0.121 0.000 1.003 28 V HN 0.974 nan 8.190 nan 0.000 0.459 29 H N 6.371 125.420 119.070 -0.036 0.000 2.947 29 H HA 0.507 5.063 4.556 0.000 0.000 0.354 29 H C -1.220 174.029 175.328 -0.132 0.000 1.085 29 H CA -0.705 55.316 56.048 -0.046 0.000 1.253 29 H CB 1.806 31.594 29.762 0.043 0.000 1.757 29 H HN 0.807 nan 8.280 nan 0.000 0.523 30 R N 2.764 122.796 120.500 -0.779 0.000 2.873 30 R HA 0.602 4.942 4.340 0.000 0.000 0.264 30 R C -1.190 175.044 176.300 -0.110 0.000 1.026 30 R CA -0.505 55.314 56.100 -0.468 0.000 1.002 30 R CB 2.112 31.869 30.300 -0.905 0.000 1.174 30 R HN 0.682 nan 8.270 nan 0.000 0.488 31 T N 1.644 116.248 114.554 0.083 0.000 2.942 31 T HA 0.286 4.636 4.350 0.000 0.000 0.327 31 T C -2.333 172.445 174.700 0.129 0.000 1.360 31 T CA -1.411 60.804 62.100 0.190 0.000 1.055 31 T CB 1.656 70.738 68.868 0.356 0.000 1.261 31 T HN 0.420 nan 8.240 nan 0.000 0.485 32 P HA -0.117 nan 4.420 nan 0.000 0.220 32 P C 1.122 178.487 177.300 0.109 0.000 1.155 32 P CA 1.335 64.510 63.100 0.125 0.000 0.880 32 P CB 0.217 31.998 31.700 0.135 0.000 0.790 33 R N -3.041 117.532 120.500 0.123 0.000 2.307 33 R HA 0.099 4.439 4.340 0.000 0.000 0.200 33 R C -0.026 176.207 176.300 -0.112 0.000 0.893 33 R CA 0.278 56.407 56.100 0.049 0.000 1.042 33 R CB 0.332 30.778 30.300 0.244 0.000 1.059 33 R HN 0.254 nan 8.270 nan 0.000 0.530 34 H N -1.213 117.776 119.070 -0.136 0.000 2.961 34 H HA 0.440 4.996 4.556 0.000 0.000 0.371 34 H C -1.567 173.615 175.328 -0.244 0.000 1.190 34 H CA -0.548 55.344 56.048 -0.260 0.000 1.138 34 H CB 2.198 31.765 29.762 -0.324 0.000 1.816 34 H HN -0.038 nan 8.280 nan 0.000 0.551 35 I N 2.786 123.153 120.570 -0.338 0.000 2.499 35 I HA 0.334 4.504 4.170 0.000 0.000 0.288 35 I C -1.367 174.569 176.117 -0.301 0.000 1.048 35 I CA -0.592 60.588 61.300 -0.199 0.000 1.062 35 I CB 0.899 38.819 38.000 -0.134 0.000 1.238 35 I HN 0.569 nan 8.210 nan 0.000 0.426 36 Y N 5.605 125.924 120.300 0.032 0.000 2.509 36 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 36 Y C 0.163 176.067 175.900 0.007 0.000 1.038 36 Y CA -0.980 57.130 58.100 0.017 0.000 1.089 36 Y CB 1.924 40.381 38.460 -0.005 0.000 1.241 36 Y HN 0.533 nan 8.280 nan 0.000 0.468 37 A N 1.809 124.720 122.820 0.151 0.000 2.486 37 A HA 0.773 5.093 4.320 0.000 0.000 0.300 37 A C -1.521 176.093 177.584 0.050 0.000 1.048 37 A CA -0.851 51.232 52.037 0.077 0.000 0.696 37 A CB 1.570 20.608 19.000 0.062 0.000 1.278 37 A HN 0.776 nan 8.150 nan 0.000 0.405 38 Q N 0.826 120.632 119.800 0.009 0.000 2.305 38 Q HA 0.548 4.888 4.340 0.000 0.000 0.271 38 Q C -1.403 174.579 176.000 -0.030 0.000 1.046 38 Q CA -0.889 54.911 55.803 -0.004 0.000 0.798 38 Q CB 2.863 31.594 28.738 -0.012 0.000 1.286 38 Q HN 0.423 nan 8.270 nan 0.000 0.435 39 V N 4.187 124.089 119.914 -0.019 0.000 2.348 39 V HA 0.381 4.501 4.120 0.000 0.000 0.270 39 V C -0.410 175.670 176.094 -0.024 0.000 1.037 39 V CA -0.175 62.108 62.300 -0.027 0.000 0.872 39 V CB 0.540 32.357 31.823 -0.009 0.000 1.002 39 V HN 0.634 nan 8.190 nan 0.000 0.464 40 I N 4.677 125.226 120.570 -0.035 0.000 2.389 40 I HA 0.538 4.708 4.170 0.000 0.000 0.288 40 I C 0.802 176.905 176.117 -0.023 0.000 0.999 40 I CA -0.648 60.635 61.300 -0.028 0.000 1.129 40 I CB 1.716 39.696 38.000 -0.034 0.000 1.288 40 I HN 0.630 nan 8.210 nan 0.000 0.444 41 A N 8.149 130.959 122.820 -0.016 0.000 2.586 41 A HA 0.115 4.435 4.320 0.000 0.000 0.231 41 A C -1.670 175.906 177.584 -0.014 0.000 1.055 41 A CA -0.451 51.579 52.037 -0.012 0.000 0.756 41 A CB -0.381 18.613 19.000 -0.009 0.000 0.988 41 A HN 0.598 nan 8.150 nan 0.000 0.509 42 P HA -0.138 nan 4.420 nan 0.000 0.222 42 P C 0.959 178.253 177.300 -0.010 0.000 1.147 42 P CA 1.482 64.576 63.100 -0.011 0.000 0.790 42 P CB -0.140 31.556 31.700 -0.007 0.000 0.780 43 N N -0.618 118.077 118.700 -0.009 0.000 2.443 43 N HA -0.079 4.661 4.740 0.000 0.000 0.184 43 N C 1.412 176.915 175.510 -0.011 0.000 1.037 43 N CA 1.648 54.693 53.050 -0.009 0.000 0.896 43 N CB -1.185 37.298 38.487 -0.007 0.000 0.959 43 N HN 0.172 nan 8.380 nan 0.000 0.442 44 G N -2.030 106.762 108.800 -0.014 0.000 2.195 44 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 44 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 44 G C 0.980 175.869 174.900 -0.017 0.000 0.984 44 G CA 0.418 45.508 45.100 -0.016 0.000 0.633 44 G HN 0.424 nan 8.290 nan 0.000 0.525 45 S N 0.231 115.922 115.700 -0.015 0.000 2.578 45 S HA 0.313 4.783 4.470 0.000 0.000 0.228 45 S C 0.320 174.911 174.600 -0.016 0.000 1.022 45 S CA 0.597 58.787 58.200 -0.016 0.000 0.967 45 S CB 0.511 63.703 63.200 -0.013 0.000 0.914 45 S HN 0.899 nan 8.310 nan 0.000 0.515 46 E N 1.210 121.402 120.200 -0.014 0.000 2.246 46 E HA 0.518 4.868 4.350 0.000 0.000 0.266 46 E C -0.649 175.943 176.600 -0.013 0.000 0.880 46 E CA -1.022 55.370 56.400 -0.013 0.000 0.762 46 E CB 1.847 31.541 29.700 -0.010 0.000 1.180 46 E HN 0.042 nan 8.360 nan 0.000 0.416 47 V N 2.492 122.397 119.914 -0.014 0.000 2.465 47 V HA 0.289 4.409 4.120 0.000 0.000 0.279 47 V C 0.756 176.845 176.094 -0.007 0.000 1.045 47 V CA -0.523 61.770 62.300 -0.013 0.000 0.938 47 V CB 0.683 32.498 31.823 -0.014 0.000 0.986 47 V HN 0.888 nan 8.190 nan 0.000 0.467 48 L N 4.195 125.415 121.223 -0.005 0.000 2.130 48 L HA 0.327 4.667 4.340 0.000 0.000 0.200 48 L C 0.609 177.482 176.870 0.003 0.000 1.075 48 L CA 0.662 55.502 54.840 -0.000 0.000 0.768 48 L CB -0.169 41.891 42.059 0.001 0.000 0.933 48 L HN 0.530 nan 8.230 nan 0.000 0.451 49 V N -0.701 119.216 119.914 0.005 0.000 2.914 49 V HA 0.848 4.968 4.120 0.000 0.000 0.314 49 V C -0.694 175.407 176.094 0.012 0.000 1.084 49 V CA -0.513 61.793 62.300 0.010 0.000 0.963 49 V CB 2.031 33.864 31.823 0.016 0.000 1.025 49 V HN 0.313 nan 8.190 nan 0.000 0.432 50 A N 2.358 125.188 122.820 0.018 0.000 2.610 50 A HA 1.061 5.381 4.320 0.000 0.000 0.291 50 A C -1.024 176.579 177.584 0.031 0.000 1.086 50 A CA -0.070 51.983 52.037 0.026 0.000 0.677 50 A CB 1.972 20.988 19.000 0.027 0.000 1.278 50 A HN 2.108 nan 8.150 nan 0.000 0.414 51 A N -0.101 122.743 122.820 0.041 0.000 2.599 51 A HA 0.971 5.291 4.320 0.000 0.000 0.294 51 A C -0.565 177.036 177.584 0.027 0.000 1.055 51 A CA 0.254 52.308 52.037 0.029 0.000 0.683 51 A CB 0.809 19.821 19.000 0.019 0.000 1.278 51 A HN 2.689 nan 8.150 nan 0.000 0.412 52 S N -1.025 114.667 115.700 -0.013 0.000 2.597 52 S HA 0.493 4.963 4.470 0.000 0.000 0.274 52 S C 0.397 174.913 174.600 -0.140 0.000 1.132 52 S CA 0.350 58.491 58.200 -0.099 0.000 0.835 52 S CB 0.619 63.762 63.200 -0.094 0.000 1.092 52 S HN 2.196 nan 8.310 nan 0.000 0.457 53 T N -1.706 112.703 114.554 -0.243 0.000 3.139 53 T HA -0.017 4.333 4.350 0.000 0.000 0.267 53 T C 1.270 175.925 174.700 -0.073 0.000 1.164 53 T CA 1.113 63.075 62.100 -0.230 0.000 1.075 53 T CB -0.320 68.282 68.868 -0.443 0.000 0.904 53 T HN 1.050 nan 8.240 nan 0.000 0.540 54 V N 0.583 120.503 119.914 0.010 0.000 3.633 54 V HA 0.283 4.403 4.120 0.000 0.000 0.283 54 V C 0.248 176.370 176.094 0.046 0.000 1.305 54 V CA -0.253 62.111 62.300 0.107 0.000 1.153 54 V CB -0.497 31.353 31.823 0.045 0.000 0.950 54 V HN 0.553 nan 8.190 nan 0.000 0.432 55 E N 0.272 120.480 120.200 0.014 0.000 2.197 55 E HA 0.240 4.590 4.350 0.000 0.000 0.281 55 E C 0.594 177.196 176.600 0.004 0.000 0.995 55 E CA -0.423 55.983 56.400 0.010 0.000 0.808 55 E CB 1.461 31.164 29.700 0.005 0.000 1.093 55 E HN 0.348 nan 8.360 nan 0.000 0.394 56 K N 1.856 122.261 120.400 0.008 0.000 2.049 56 K HA -0.335 3.985 4.320 0.000 0.000 0.219 56 K C 1.786 178.384 176.600 -0.003 0.000 1.056 56 K CA 1.876 58.166 56.287 0.005 0.000 0.946 56 K CB -0.461 32.043 32.500 0.006 0.000 0.723 56 K HN 0.509 nan 8.250 nan 0.000 0.453 57 A N 2.398 125.215 122.820 -0.005 0.000 1.904 57 A HA -0.097 4.223 4.320 0.000 0.000 0.207 57 A C 1.217 178.790 177.584 -0.019 0.000 1.231 57 A CA 1.098 53.130 52.037 -0.009 0.000 0.655 57 A CB -1.148 17.848 19.000 -0.006 0.000 0.875 57 A HN 0.352 nan 8.150 nan 0.000 0.478 58 I N -0.415 120.141 120.570 -0.023 0.000 3.352 58 I HA 0.082 4.252 4.170 0.000 0.000 0.289 58 I C 0.867 176.950 176.117 -0.057 0.000 1.203 58 I CA 0.672 61.948 61.300 -0.039 0.000 1.454 58 I CB -1.094 36.880 38.000 -0.044 0.000 1.519 58 I HN 0.663 nan 8.210 nan 0.000 0.628 59 A N 4.475 127.262 122.820 -0.055 0.000 3.568 59 A HA -0.129 4.191 4.320 0.000 0.000 0.199 59 A C 1.423 178.983 177.584 -0.040 0.000 1.298 59 A CA 0.151 52.147 52.037 -0.068 0.000 1.176 59 A CB -0.985 17.977 19.000 -0.064 0.000 0.812 59 A HN 0.545 nan 8.150 nan 0.000 0.391 60 E N 0.870 121.056 120.200 -0.024 0.000 2.501 60 E HA -0.155 4.195 4.350 0.000 0.000 0.203 60 E C 0.731 177.324 176.600 -0.012 0.000 1.072 60 E CA 1.378 57.771 56.400 -0.012 0.000 0.885 60 E CB -0.184 29.512 29.700 -0.007 0.000 0.813 60 E HN 0.692 nan 8.360 nan 0.000 0.556 61 Q N -0.465 119.324 119.800 -0.019 0.000 2.458 61 Q HA 0.257 4.597 4.340 0.000 0.000 0.332 61 Q C -1.195 174.792 176.000 -0.021 0.000 0.825 61 Q CA -0.331 55.463 55.803 -0.015 0.000 1.076 61 Q CB 0.203 28.933 28.738 -0.013 0.000 1.394 61 Q HN -0.015 nan 8.270 nan 0.000 0.393 62 L N 1.008 122.215 121.223 -0.025 0.000 2.385 62 L HA 0.420 4.760 4.340 0.000 0.000 0.273 62 L C 1.033 177.903 176.870 0.001 0.000 0.990 62 L CA -0.513 54.311 54.840 -0.027 0.000 0.821 62 L CB 2.049 44.071 42.059 -0.063 0.000 1.279 62 L HN 0.117 nan 8.230 nan 0.000 0.412 63 K N 2.187 122.598 120.400 0.019 0.000 2.015 63 K HA -0.214 4.106 4.320 0.000 0.000 0.220 63 K C -0.256 176.418 176.600 0.122 0.000 1.055 63 K CA 1.961 58.278 56.287 0.050 0.000 0.951 63 K CB 0.032 32.559 32.500 0.044 0.000 0.725 63 K HN 0.538 nan 8.250 nan 0.000 0.449 64 Y N 0.533 120.798 120.300 -0.059 0.000 2.512 64 Y HA 0.216 4.766 4.550 -0.000 0.000 0.348 64 Y C -0.634 175.197 175.900 -0.115 0.000 0.990 64 Y CA -1.348 56.708 58.100 -0.073 0.000 1.033 64 Y CB 1.520 39.946 38.460 -0.057 0.000 1.259 64 Y HN 0.217 nan 8.280 nan 0.000 0.461 65 T N 0.211 114.409 114.554 -0.593 0.000 2.766 65 T HA 0.440 4.790 4.350 0.000 0.000 0.295 65 T C 0.719 174.947 174.700 -0.787 0.000 1.024 65 T CA -0.067 61.621 62.100 -0.687 0.000 1.018 65 T CB 0.293 68.597 68.868 -0.938 0.000 1.002 65 T HN 1.602 nan 8.240 nan 0.000 0.532 66 G N 2.252 110.729 108.800 -0.539 0.000 2.195 66 G HA2 -0.135 3.825 3.960 0.000 0.000 0.256 66 G HA3 -0.135 3.825 3.960 0.000 0.000 0.256 66 G C -0.059 174.715 174.900 -0.210 0.000 0.817 66 G CA 0.192 45.083 45.100 -0.349 0.000 1.235 66 G HN 1.340 nan 8.290 nan 0.000 0.358 67 N N -0.914 117.718 118.700 -0.113 0.000 3.046 67 N HA 0.237 4.977 4.740 0.000 0.000 0.243 67 N C 0.944 176.432 175.510 -0.036 0.000 1.452 67 N CA -0.623 52.422 53.050 -0.009 0.000 0.882 67 N CB 0.581 39.127 38.487 0.098 0.000 1.425 67 N HN 0.083 nan 8.380 nan 0.000 0.517 68 K N 0.151 120.535 120.400 -0.026 0.000 2.052 68 K HA -0.217 4.103 4.320 0.000 0.000 0.215 68 K C 0.859 177.430 176.600 -0.048 0.000 1.053 68 K CA 2.542 58.800 56.287 -0.048 0.000 0.934 68 K CB -0.283 32.186 32.500 -0.051 0.000 0.717 68 K HN 0.502 nan 8.250 nan 0.000 0.450 69 D N 0.259 120.638 120.400 -0.034 0.000 2.106 69 D HA -0.211 4.429 4.640 0.000 0.000 0.191 69 D C 1.964 178.234 176.300 -0.050 0.000 0.997 69 D CA 1.570 55.549 54.000 -0.035 0.000 0.834 69 D CB -0.214 40.574 40.800 -0.020 0.000 0.956 69 D HN 0.286 nan 8.370 nan 0.000 0.448 70 A N 1.889 124.669 122.820 -0.067 0.000 1.859 70 A HA -0.180 4.140 4.320 0.000 0.000 0.217 70 A C 2.444 179.970 177.584 -0.097 0.000 1.198 70 A CA 3.008 54.981 52.037 -0.105 0.000 0.629 70 A CB -1.145 17.751 19.000 -0.175 0.000 0.830 70 A HN 0.273 nan 8.150 nan 0.000 0.446 71 A N -0.229 122.535 122.820 -0.094 0.000 1.883 71 A HA -0.135 4.185 4.320 0.000 0.000 0.222 71 A C 2.623 180.181 177.584 -0.043 0.000 1.339 71 A CA 3.703 55.698 52.037 -0.070 0.000 0.692 71 A CB -1.585 17.377 19.000 -0.064 0.000 0.845 71 A HN 1.622 nan 8.150 nan 0.000 0.467 72 A N -0.652 122.143 122.820 -0.041 0.000 1.923 72 A HA -0.126 4.194 4.320 0.000 0.000 0.222 72 A C 2.621 180.194 177.584 -0.018 0.000 1.258 72 A CA 3.656 55.677 52.037 -0.027 0.000 0.670 72 A CB -1.480 17.500 19.000 -0.033 0.000 0.834 72 A HN 1.659 nan 8.150 nan 0.000 0.470 73 A N -1.271 121.530 122.820 -0.031 0.000 1.892 73 A HA -0.093 4.227 4.320 0.000 0.000 0.218 73 A C 2.288 179.861 177.584 -0.019 0.000 1.188 73 A CA 2.195 54.214 52.037 -0.028 0.000 0.631 73 A CB -1.092 17.881 19.000 -0.045 0.000 0.822 73 A HN 0.614 nan 8.150 nan 0.000 0.447 74 V N -0.315 119.583 119.914 -0.027 0.000 2.427 74 V HA -0.137 3.983 4.120 0.000 0.000 0.248 74 V C 2.706 178.816 176.094 0.027 0.000 1.051 74 V CA 1.729 64.022 62.300 -0.012 0.000 1.048 74 V CB -1.302 30.503 31.823 -0.029 0.000 0.666 74 V HN 0.661 nan 8.190 nan 0.000 0.456 75 G N -0.022 108.802 108.800 0.040 0.000 2.604 75 G HA2 -0.366 3.594 3.960 0.000 0.000 0.216 75 G HA3 -0.366 3.594 3.960 0.000 0.000 0.216 75 G C 1.560 176.505 174.900 0.074 0.000 1.265 75 G CA 1.182 46.332 45.100 0.083 0.000 0.804 75 G HN 0.485 nan 8.290 nan 0.000 0.579 76 K N 0.841 121.268 120.400 0.046 0.000 2.173 76 K HA -0.119 4.201 4.320 0.000 0.000 0.207 76 K C 2.550 179.170 176.600 0.033 0.000 1.046 76 K CA 1.535 57.843 56.287 0.035 0.000 0.929 76 K CB -0.370 32.139 32.500 0.016 0.000 0.720 76 K HN 0.275 nan 8.250 nan 0.000 0.453 77 A N 1.093 123.929 122.820 0.027 0.000 1.830 77 A HA -0.164 4.156 4.320 0.000 0.000 0.214 77 A C 2.270 179.876 177.584 0.036 0.000 1.218 77 A CA 2.296 54.347 52.037 0.023 0.000 0.628 77 A CB -1.358 17.649 19.000 0.012 0.000 0.860 77 A HN 0.315 nan 8.150 nan 0.000 0.454 78 V N -1.608 118.333 119.914 0.045 0.000 2.370 78 V HA -0.234 3.886 4.120 0.000 0.000 0.252 78 V C 2.537 178.669 176.094 0.064 0.000 1.068 78 V CA 2.313 64.644 62.300 0.051 0.000 1.061 78 V CB -2.028 29.830 31.823 0.059 0.000 0.656 78 V HN 0.749 nan 8.190 nan 0.000 0.455 79 A N 2.176 125.046 122.820 0.083 0.000 1.852 79 A HA -0.303 4.017 4.320 0.000 0.000 0.217 79 A C 2.230 179.853 177.584 0.065 0.000 1.215 79 A CA 2.809 54.903 52.037 0.095 0.000 0.641 79 A CB -0.964 18.095 19.000 0.098 0.000 0.838 79 A HN 0.836 nan 8.150 nan 0.000 0.450 80 E N -0.346 119.882 120.200 0.048 0.000 2.012 80 E HA -0.293 4.057 4.350 0.000 0.000 0.197 80 E C 2.137 178.757 176.600 0.032 0.000 1.007 80 E CA 1.367 57.788 56.400 0.035 0.000 0.816 80 E CB -0.506 29.209 29.700 0.025 0.000 0.762 80 E HN 0.534 nan 8.360 nan 0.000 0.451 81 R N 0.881 121.399 120.500 0.030 0.000 2.165 81 R HA -0.243 4.097 4.340 0.000 0.000 0.254 81 R C 2.485 178.801 176.300 0.027 0.000 1.153 81 R CA 2.245 58.360 56.100 0.025 0.000 0.971 81 R CB -0.615 29.700 30.300 0.024 0.000 0.878 81 R HN 0.391 nan 8.270 nan 0.000 0.449 82 A N 0.099 122.941 122.820 0.036 0.000 1.897 82 A HA -0.090 4.230 4.320 0.000 0.000 0.215 82 A C 1.955 179.561 177.584 0.036 0.000 1.181 82 A CA 0.834 52.892 52.037 0.036 0.000 0.620 82 A CB -0.369 18.659 19.000 0.047 0.000 0.821 82 A HN 0.169 nan 8.150 nan 0.000 0.443 83 L N 0.100 121.348 121.223 0.041 0.000 2.131 83 L HA -0.136 4.204 4.340 0.000 0.000 0.210 83 L C 2.196 179.082 176.870 0.027 0.000 1.092 83 L CA 2.241 57.103 54.840 0.037 0.000 0.759 83 L CB -0.983 41.099 42.059 0.038 0.000 0.903 83 L HN 0.577 nan 8.230 nan 0.000 0.435 84 E N -0.130 120.084 120.200 0.024 0.000 2.049 84 E HA -0.234 4.116 4.350 0.000 0.000 0.198 84 E C 1.762 178.372 176.600 0.017 0.000 1.007 84 E CA 1.640 58.051 56.400 0.019 0.000 0.809 84 E CB 0.013 29.723 29.700 0.017 0.000 0.749 84 E HN 0.335 nan 8.360 nan 0.000 0.450 85 K N -1.120 119.291 120.400 0.018 0.000 2.505 85 K HA 0.103 4.423 4.320 0.000 0.000 0.192 85 K C 0.814 177.424 176.600 0.017 0.000 1.025 85 K CA 0.607 56.903 56.287 0.016 0.000 1.086 85 K CB 0.530 33.039 32.500 0.014 0.000 0.840 85 K HN 0.359 nan 8.250 nan 0.000 0.514 86 G N 2.252 111.064 108.800 0.020 0.000 2.143 86 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 86 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 86 G C 0.080 174.995 174.900 0.025 0.000 0.991 86 G CA -0.272 44.841 45.100 0.021 0.000 0.689 86 G HN 0.227 nan 8.290 nan 0.000 0.522 87 I N 0.888 121.475 120.570 0.028 0.000 2.278 87 I HA 0.406 4.576 4.170 0.000 0.000 0.296 87 I C 0.573 176.717 176.117 0.046 0.000 1.121 87 I CA -0.158 61.162 61.300 0.032 0.000 1.267 87 I CB 0.285 38.301 38.000 0.028 0.000 1.447 87 I HN 0.237 nan 8.210 nan 0.000 0.509 88 K N 4.651 125.080 120.400 0.048 0.000 2.281 88 K HA 0.439 4.759 4.320 0.000 0.000 0.242 88 K C -1.192 175.450 176.600 0.070 0.000 0.971 88 K CA -0.468 55.857 56.287 0.064 0.000 0.834 88 K CB 1.316 33.847 32.500 0.052 0.000 1.181 88 K HN 0.457 nan 8.250 nan 0.000 0.435 89 D N 0.025 120.484 120.400 0.098 0.000 7.496 89 D HA -0.131 4.509 4.640 0.000 0.000 0.252 89 D C -1.245 175.107 176.300 0.087 0.000 2.088 89 D CA 1.348 55.408 54.000 0.100 0.000 1.915 89 D CB -0.245 40.594 40.800 0.065 0.000 0.793 89 D HN 0.445 nan 8.370 nan 0.000 0.499 90 V N -1.344 118.634 119.914 0.105 0.000 3.258 90 V HA 0.904 5.024 4.120 0.000 0.000 0.298 90 V C -0.574 175.524 176.094 0.006 0.000 1.489 90 V CA -0.854 61.462 62.300 0.026 0.000 1.062 90 V CB 2.573 34.377 31.823 -0.031 0.000 1.116 90 V HN 0.443 nan 8.190 nan 0.000 0.464 91 S N 0.817 116.473 115.700 -0.072 0.000 2.561 91 S HA 0.692 5.162 4.470 0.000 0.000 0.303 91 S C -0.987 173.521 174.600 -0.153 0.000 1.110 91 S CA -0.279 57.888 58.200 -0.056 0.000 1.034 91 S CB 1.248 64.448 63.200 -0.001 0.000 1.010 91 S HN 0.861 nan 8.310 nan 0.000 0.482 92 F N 3.271 123.011 119.950 -0.351 0.000 2.484 92 F HA 0.316 4.843 4.527 -0.000 0.000 0.360 92 F C 0.322 176.066 175.800 -0.092 0.000 1.101 92 F CA -0.046 57.752 58.000 -0.337 0.000 1.251 92 F CB 0.538 39.400 39.000 -0.230 0.000 1.132 92 F HN 0.477 nan 8.300 nan 0.000 0.570 93 D N 4.769 124.794 120.400 -0.626 0.000 2.420 93 D HA 0.235 4.875 4.640 0.000 0.000 0.255 93 D C 0.458 176.547 176.300 -0.351 0.000 1.185 93 D CA -0.667 53.144 54.000 -0.315 0.000 0.904 93 D CB 0.734 41.416 40.800 -0.197 0.000 1.102 93 D HN 0.526 nan 8.370 nan 0.000 0.534 94 R N 1.245 121.723 120.500 -0.037 0.000 2.241 94 R HA 0.068 4.408 4.340 0.000 0.000 0.224 94 R C 0.831 177.258 176.300 0.212 0.000 1.101 94 R CA 0.579 56.789 56.100 0.184 0.000 0.995 94 R CB -0.691 29.866 30.300 0.429 0.000 0.870 94 R HN 0.254 nan 8.270 nan 0.000 0.463 95 S N -1.141 114.617 115.700 0.096 0.000 3.561 95 S HA -0.162 4.308 4.470 0.000 0.000 0.318 95 S C 1.133 175.717 174.600 -0.027 0.000 1.181 95 S CA 0.925 59.172 58.200 0.077 0.000 0.916 95 S CB -1.844 61.454 63.200 0.163 0.000 0.966 95 S HN 1.021 nan 8.310 nan 0.000 0.550 96 G N -0.545 108.232 108.800 -0.037 0.000 2.376 96 G HA2 -0.220 3.740 3.960 0.000 0.000 0.208 96 G HA3 -0.220 3.740 3.960 0.000 0.000 0.208 96 G C 0.002 174.782 174.900 -0.201 0.000 1.032 96 G CA -0.224 44.763 45.100 -0.188 0.000 0.641 96 G HN 0.618 nan 8.290 nan 0.000 0.503 97 F N 2.904 122.868 119.950 0.023 0.000 2.553 97 F HA 0.443 4.970 4.527 0.000 0.000 0.356 97 F C 1.341 177.201 175.800 0.101 0.000 1.142 97 F CA 0.134 58.160 58.000 0.044 0.000 1.322 97 F CB 0.462 39.484 39.000 0.036 0.000 1.126 97 F HN 0.083 nan 8.300 nan 0.000 0.599 98 Q N 1.092 121.049 119.800 0.262 0.000 2.394 98 Q HA -0.006 4.334 4.340 0.000 0.000 0.248 98 Q C -0.895 175.287 176.000 0.304 0.000 0.992 98 Q CA -0.392 55.547 55.803 0.228 0.000 0.888 98 Q CB 0.753 29.570 28.738 0.133 0.000 1.257 98 Q HN 0.656 nan 8.270 nan 0.000 0.462 99 Y N 4.142 124.563 120.300 0.202 0.000 2.613 99 Y HA -0.020 4.530 4.550 0.000 0.000 0.354 99 Y C 0.587 176.611 175.900 0.206 0.000 1.063 99 Y CA 0.902 59.117 58.100 0.191 0.000 1.384 99 Y CB -0.297 38.247 38.460 0.140 0.000 1.199 99 Y HN 0.705 nan 8.280 nan 0.000 0.517 100 H N 1.452 120.384 119.070 -0.230 0.000 1.829 100 H HA 0.044 4.600 4.556 0.000 0.000 0.119 100 H C 0.903 176.147 175.328 -0.141 0.000 0.952 100 H CA 0.788 56.751 56.048 -0.142 0.000 0.460 100 H CB -0.313 29.452 29.762 0.004 0.000 0.358 100 H HN 0.698 nan 8.280 nan 0.000 0.238 101 G N 1.702 110.489 108.800 -0.022 0.000 3.224 101 G HA2 0.093 4.053 3.960 0.000 0.000 0.161 101 G HA3 0.093 4.053 3.960 0.000 0.000 0.161 101 G C 1.125 175.925 174.900 -0.168 0.000 1.872 101 G CA 0.266 45.322 45.100 -0.073 0.000 1.012 101 G HN 0.328 nan 8.290 nan 0.000 0.504 102 R N -0.197 120.254 120.500 -0.081 0.000 2.189 102 R HA -0.015 4.325 4.340 0.000 0.000 0.223 102 R C 2.400 178.643 176.300 -0.095 0.000 1.092 102 R CA 0.972 57.019 56.100 -0.090 0.000 0.989 102 R CB -0.618 29.641 30.300 -0.069 0.000 0.876 102 R HN 0.270 nan 8.270 nan 0.000 0.457 103 V N 1.232 121.096 119.914 -0.083 0.000 2.343 103 V HA -0.280 3.840 4.120 0.000 0.000 0.247 103 V C 2.521 178.509 176.094 -0.176 0.000 1.051 103 V CA 1.887 64.168 62.300 -0.033 0.000 1.036 103 V CB -0.777 31.076 31.823 0.049 0.000 0.654 103 V HN 0.304 nan 8.190 nan 0.000 0.451 104 Q N 0.497 120.060 119.800 -0.395 0.000 2.020 104 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 104 Q C 1.492 177.310 176.000 -0.303 0.000 0.982 104 Q CA 1.442 56.871 55.803 -0.622 0.000 0.838 104 Q CB -0.255 28.112 28.738 -0.618 0.000 0.899 104 Q HN 0.712 nan 8.270 nan 0.000 0.423 105 A N -0.074 122.628 122.820 -0.197 0.000 2.407 105 A HA 0.153 4.473 4.320 0.000 0.000 0.257 105 A C 1.055 178.608 177.584 -0.052 0.000 1.131 105 A CA 0.309 52.282 52.037 -0.106 0.000 0.803 105 A CB -0.029 18.916 19.000 -0.091 0.000 1.083 105 A HN 0.791 nan 8.150 nan 0.000 0.512 106 L N -1.975 119.246 121.223 -0.003 0.000 3.363 106 L HA -0.342 3.998 4.340 0.000 0.000 0.346 106 L C 1.850 178.806 176.870 0.143 0.000 3.762 106 L CA 4.054 58.936 54.840 0.069 0.000 1.796 106 L CB -2.135 39.978 42.059 0.090 0.000 3.000 106 L HN 1.630 nan 8.230 nan 0.000 0.779 107 A N -0.622 122.262 122.820 0.106 0.000 1.835 107 A HA -0.170 4.150 4.320 0.000 0.000 0.215 107 A C 1.841 179.455 177.584 0.050 0.000 1.199 107 A CA 2.183 54.279 52.037 0.099 0.000 0.615 107 A CB -1.015 17.798 19.000 -0.311 0.000 0.838 107 A HN 0.784 nan 8.150 nan 0.000 0.444 108 D N 0.010 120.380 120.400 -0.049 0.000 2.104 108 D HA -0.103 4.537 4.640 0.000 0.000 0.194 108 D C 2.250 178.525 176.300 -0.043 0.000 0.994 108 D CA 1.731 55.688 54.000 -0.071 0.000 0.830 108 D CB -0.616 40.139 40.800 -0.074 0.000 0.959 108 D HN 0.413 nan 8.370 nan 0.000 0.452 109 A N 1.097 123.911 122.820 -0.011 0.000 1.948 109 A HA -0.177 4.143 4.320 0.000 0.000 0.220 109 A C 2.323 179.928 177.584 0.035 0.000 1.177 109 A CA 2.692 54.734 52.037 0.007 0.000 0.636 109 A CB -0.865 18.145 19.000 0.015 0.000 0.815 109 A HN 0.262 nan 8.150 nan 0.000 0.449 110 A N -0.233 122.644 122.820 0.095 0.000 1.859 110 A HA -0.236 4.084 4.320 0.000 0.000 0.217 110 A C 2.300 179.924 177.584 0.068 0.000 1.198 110 A CA 2.043 54.181 52.037 0.167 0.000 0.629 110 A CB -0.623 18.629 19.000 0.420 0.000 0.830 110 A HN 0.484 nan 8.150 nan 0.000 0.446 111 R N 0.217 120.668 120.500 -0.081 0.000 2.103 111 R HA -0.205 4.135 4.340 0.000 0.000 0.234 111 R C 1.822 178.081 176.300 -0.069 0.000 1.132 111 R CA 2.377 58.380 56.100 -0.161 0.000 0.925 111 R CB -1.014 29.123 30.300 -0.271 0.000 0.842 111 R HN 0.505 nan 8.270 nan 0.000 0.430 112 E N -0.208 119.958 120.200 -0.058 0.000 2.492 112 E HA -0.130 4.220 4.350 0.000 0.000 0.204 112 E C 1.171 177.763 176.600 -0.014 0.000 1.073 112 E CA 1.126 57.505 56.400 -0.035 0.000 0.887 112 E CB -0.104 29.577 29.700 -0.032 0.000 0.813 112 E HN 0.494 nan 8.360 nan 0.000 0.562 113 A N -1.469 121.352 122.820 0.001 0.000 2.035 113 A HA 0.469 4.789 4.320 0.000 0.000 0.208 113 A C 1.711 179.307 177.584 0.020 0.000 1.206 113 A CA 0.660 52.707 52.037 0.018 0.000 0.773 113 A CB 0.343 19.366 19.000 0.039 0.000 0.878 113 A HN 0.369 nan 8.150 nan 0.000 0.469 114 G N -1.603 107.210 108.800 0.020 0.000 2.240 114 G HA2 0.052 4.012 3.960 0.000 0.000 0.181 114 G HA3 0.052 4.012 3.960 0.000 0.000 0.181 114 G C -0.470 174.459 174.900 0.050 0.000 1.028 114 G CA -0.144 44.970 45.100 0.023 0.000 0.760 114 G HN 0.314 nan 8.290 nan 0.000 0.508 115 L N 0.927 122.197 121.223 0.078 0.000 2.350 115 L HA 0.720 5.060 4.340 0.000 0.000 0.275 115 L C 0.066 177.027 176.870 0.153 0.000 1.099 115 L CA -0.842 54.104 54.840 0.178 0.000 0.808 115 L CB 1.412 43.679 42.059 0.347 0.000 1.149 115 L HN 0.104 nan 8.230 nan 0.000 0.442 116 Q N 5.267 125.211 119.800 0.240 0.000 2.456 116 Q HA 0.557 4.897 4.340 0.000 0.000 0.234 116 Q C -1.061 175.152 176.000 0.355 0.000 1.061 116 Q CA 0.173 56.084 55.803 0.180 0.000 0.896 116 Q CB 0.328 29.142 28.738 0.128 0.000 1.233 116 Q HN 0.438 nan 8.270 nan 0.000 0.506 117 F N 0.000 119.971 119.950 0.035 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.022 58.000 0.036 0.000 1.383 117 F CB 0.000 39.049 39.000 0.081 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574