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 3ogo_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQVQLVESGG ALVQPGGSLR LSCAASGFPV NRYSMRWYRQ APGKEREWVA DATA SEQUENCE GMSSAGDRSS YEDSVKGRFT ISRDDARNTV YLQMNSLKPE DTAVYYCNVN DATA SEQUENCE VGFEYWGQGT QVTVSS 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 Q N 1.573 121.363 119.800 -0.016 0.000 2.293 2 Q HA 0.526 4.866 4.340 -0.000 0.000 0.261 2 Q C -0.054 175.900 176.000 -0.078 0.000 0.960 2 Q CA -0.431 55.355 55.803 -0.028 0.000 0.882 2 Q CB 3.275 32.013 28.738 0.000 0.000 1.275 2 Q HN 0.189 nan 8.270 nan 0.000 0.445 3 V N 2.561 122.357 119.914 -0.196 0.000 2.673 3 V HA 0.119 4.239 4.120 -0.000 0.000 0.303 3 V C -0.665 175.271 176.094 -0.264 0.000 1.046 3 V CA 0.569 62.692 62.300 -0.294 0.000 1.126 3 V CB 1.082 32.504 31.823 -0.667 0.000 0.934 3 V HN 0.908 nan 8.190 nan 0.000 0.487 4 Q N 4.565 124.316 119.800 -0.082 0.000 2.352 4 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 4 Q C -2.087 173.936 176.000 0.038 0.000 1.006 4 Q CA -0.756 55.045 55.803 -0.004 0.000 0.880 4 Q CB 2.112 30.852 28.738 0.003 0.000 1.392 4 Q HN 0.923 nan 8.270 nan 0.000 0.401 5 L N 2.926 124.192 121.223 0.071 0.000 2.365 5 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 5 L C -0.952 175.957 176.870 0.064 0.000 1.000 5 L CA -1.068 53.808 54.840 0.061 0.000 0.819 5 L CB 2.205 44.310 42.059 0.076 0.000 1.284 5 L HN 0.375 nan 8.230 nan 0.000 0.418 6 V N 1.980 121.915 119.914 0.036 0.000 2.398 6 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 6 V C -0.441 175.690 176.094 0.061 0.000 1.014 6 V CA -0.759 61.572 62.300 0.051 0.000 0.838 6 V CB 1.463 33.306 31.823 0.034 0.000 1.018 6 V HN 0.689 nan 8.190 nan 0.000 0.432 7 E N 2.565 122.822 120.200 0.095 0.000 2.373 7 E HA 0.712 5.062 4.350 -0.000 0.000 0.263 7 E C 0.079 176.753 176.600 0.124 0.000 1.073 7 E CA -0.101 56.393 56.400 0.157 0.000 0.894 7 E CB 1.176 31.016 29.700 0.233 0.000 1.008 7 E HN 0.822 nan 8.360 nan 0.000 0.420 8 S N -0.382 115.401 115.700 0.137 0.000 2.588 8 S HA 0.760 5.230 4.470 -0.000 0.000 0.269 8 S C 0.470 175.110 174.600 0.066 0.000 1.157 8 S CA -0.579 57.670 58.200 0.081 0.000 0.824 8 S CB 1.722 64.958 63.200 0.060 0.000 1.126 8 S HN 0.891 nan 8.310 nan 0.000 0.464 9 G N -0.385 108.428 108.800 0.022 0.000 2.229 9 G HA2 0.105 4.065 3.960 -0.000 0.000 0.189 9 G HA3 0.105 4.065 3.960 -0.000 0.000 0.189 9 G C 0.528 175.393 174.900 -0.060 0.000 1.000 9 G CA -0.064 45.025 45.100 -0.018 0.000 0.663 9 G HN 1.455 nan 8.290 nan 0.000 0.493 10 G N 0.202 108.974 108.800 -0.046 0.000 2.554 10 G HA2 0.726 4.686 3.960 -0.000 0.000 0.238 10 G HA3 0.726 4.686 3.960 -0.000 0.000 0.238 10 G C 0.183 175.053 174.900 -0.049 0.000 1.259 10 G CA 1.164 46.226 45.100 -0.063 0.000 0.843 10 G HN 1.796 nan 8.290 nan 0.000 0.582 11 A N 0.552 123.339 122.820 -0.056 0.000 2.544 11 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 11 A C -1.268 176.296 177.584 -0.033 0.000 1.055 11 A CA -0.710 51.303 52.037 -0.039 0.000 0.651 11 A CB 0.928 19.901 19.000 -0.045 0.000 1.296 11 A HN 1.606 nan 8.150 nan 0.000 0.431 12 L N 1.380 122.590 121.223 -0.021 0.000 2.331 12 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 12 L C -0.029 176.827 176.870 -0.023 0.000 1.106 12 L CA 0.174 55.005 54.840 -0.015 0.000 0.824 12 L CB 1.111 43.166 42.059 -0.007 0.000 1.142 12 L HN 1.637 nan 8.230 nan 0.000 0.443 13 V N 3.464 123.364 119.914 -0.023 0.000 3.078 13 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 13 V C -0.688 175.397 176.094 -0.015 0.000 1.138 13 V CA -0.774 61.510 62.300 -0.027 0.000 1.007 13 V CB 2.055 33.851 31.823 -0.045 0.000 1.045 13 V HN 0.876 nan 8.190 nan 0.000 0.432 14 Q N 2.641 122.432 119.800 -0.014 0.000 2.260 14 Q HA 0.451 4.791 4.340 -0.000 0.000 0.242 14 Q C -2.482 173.515 176.000 -0.005 0.000 0.932 14 Q CA -1.777 54.022 55.803 -0.007 0.000 0.891 14 Q CB 1.142 29.875 28.738 -0.008 0.000 1.222 14 Q HN 0.605 nan 8.270 nan 0.000 0.453 15 P HA -0.129 nan 4.420 nan 0.000 0.263 15 P C 0.516 177.816 177.300 0.001 0.000 1.175 15 P CA 1.349 64.452 63.100 0.005 0.000 0.761 15 P CB 0.269 31.973 31.700 0.007 0.000 0.794 16 G N 1.511 110.313 108.800 0.003 0.000 2.205 16 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.261 16 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.261 16 G C 0.696 175.591 174.900 -0.009 0.000 0.980 16 G CA -0.028 45.071 45.100 -0.002 0.000 0.632 16 G HN 0.899 nan 8.290 nan 0.000 0.533 17 G N -0.357 108.435 108.800 -0.013 0.000 2.653 17 G HA2 0.552 4.512 3.960 -0.000 0.000 0.265 17 G HA3 0.552 4.512 3.960 -0.000 0.000 0.265 17 G C 0.092 174.968 174.900 -0.039 0.000 1.237 17 G CA 0.849 45.933 45.100 -0.027 0.000 0.946 17 G HN 1.013 nan 8.290 nan 0.000 0.522 18 S N -1.317 114.349 115.700 -0.057 0.000 2.568 18 S HA 0.712 5.182 4.470 -0.000 0.000 0.293 18 S C -1.183 173.349 174.600 -0.113 0.000 1.089 18 S CA -0.438 57.711 58.200 -0.084 0.000 0.945 18 S CB 1.880 65.035 63.200 -0.075 0.000 1.077 18 S HN 0.632 nan 8.310 nan 0.000 0.485 19 L N 1.579 122.702 121.223 -0.167 0.000 2.545 19 L HA 0.584 4.924 4.340 -0.000 0.000 0.258 19 L C -1.439 175.281 176.870 -0.251 0.000 0.942 19 L CA -0.278 54.445 54.840 -0.194 0.000 0.855 19 L CB 1.887 43.813 42.059 -0.221 0.000 1.374 19 L HN 0.654 nan 8.230 nan 0.000 0.411 20 R N 4.786 125.162 120.500 -0.206 0.000 2.422 20 R HA 0.540 4.880 4.340 -0.000 0.000 0.307 20 R C -1.467 174.734 176.300 -0.165 0.000 1.004 20 R CA -0.561 55.419 56.100 -0.200 0.000 0.882 20 R CB 0.732 30.953 30.300 -0.131 0.000 1.164 20 R HN 0.742 nan 8.270 nan 0.000 0.489 21 L N 2.198 123.251 121.223 -0.284 0.000 2.453 21 L HA 0.377 4.717 4.340 -0.000 0.000 0.261 21 L C 0.703 177.588 176.870 0.025 0.000 1.179 21 L CA -0.209 54.500 54.840 -0.218 0.000 0.813 21 L CB 1.214 42.950 42.059 -0.538 0.000 1.110 21 L HN 0.657 nan 8.230 nan 0.000 0.466 22 S N 0.309 116.125 115.700 0.193 0.000 2.579 22 S HA 0.587 5.057 4.470 -0.000 0.000 0.272 22 S C -1.154 173.619 174.600 0.289 0.000 1.141 22 S CA -0.880 57.472 58.200 0.253 0.000 0.843 22 S CB 1.924 65.234 63.200 0.183 0.000 1.122 22 S HN 0.769 nan 8.310 nan 0.000 0.468 23 C N 2.145 121.533 119.300 0.146 0.000 2.481 23 C HA 0.855 5.314 4.460 -0.000 0.000 0.324 23 C C 0.023 174.974 174.990 -0.065 0.000 1.170 23 C CA 0.114 59.159 59.018 0.044 0.000 1.361 23 C CB 0.081 27.772 27.740 -0.081 0.000 1.977 23 C HN 1.341 nan 8.230 nan 0.000 0.459 24 A N 4.574 127.365 122.820 -0.048 0.000 2.252 24 A HA 0.779 5.099 4.320 -0.000 0.000 0.309 24 A C 0.207 177.733 177.584 -0.096 0.000 1.285 24 A CA 0.139 52.128 52.037 -0.080 0.000 0.900 24 A CB 0.435 19.405 19.000 -0.049 0.000 1.157 24 A HN 1.844 nan 8.150 nan 0.000 0.536 25 A N 2.768 125.487 122.820 -0.169 0.000 2.305 25 A HA 0.786 5.106 4.320 -0.000 0.000 0.322 25 A C 0.277 177.670 177.584 -0.318 0.000 1.187 25 A CA -0.075 51.809 52.037 -0.255 0.000 0.825 25 A CB 0.634 19.367 19.000 -0.445 0.000 1.164 25 A HN 1.610 nan 8.150 nan 0.000 0.498 26 S N 0.334 115.880 115.700 -0.257 0.000 2.549 26 S HA 0.798 5.268 4.470 -0.000 0.000 0.280 26 S C 0.481 174.987 174.600 -0.156 0.000 1.109 26 S CA -0.115 57.957 58.200 -0.214 0.000 0.905 26 S CB 1.565 64.701 63.200 -0.107 0.000 1.081 26 S HN 2.508 nan 8.310 nan 0.000 0.477 27 G N 0.298 109.027 108.800 -0.119 0.000 2.195 27 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.224 27 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.224 27 G C -0.249 174.723 174.900 0.119 0.000 0.990 27 G CA 0.242 45.344 45.100 0.003 0.000 0.639 27 G HN 1.879 nan 8.290 nan 0.000 0.514 28 F N -1.585 118.294 119.950 -0.117 0.000 2.741 28 F HA 0.751 5.278 4.527 -0.000 0.000 0.311 28 F C -3.066 172.730 175.800 -0.007 0.000 1.149 28 F CA -2.723 55.234 58.000 -0.073 0.000 0.930 28 F CB 0.522 39.389 39.000 -0.222 0.000 1.312 28 F HN -0.020 nan 8.300 nan 0.000 0.450 29 P HA 0.224 nan 4.420 nan 0.000 0.282 29 P C 0.412 177.807 177.300 0.157 0.000 1.274 29 P CA -0.207 62.923 63.100 0.050 0.000 0.770 29 P CB 1.796 33.570 31.700 0.123 0.000 0.867 30 V N 2.615 122.487 119.914 -0.070 0.000 3.241 30 V HA -0.138 3.982 4.120 -0.000 0.000 0.269 30 V C 1.209 177.395 176.094 0.153 0.000 1.151 30 V CA 1.555 63.884 62.300 0.049 0.000 1.158 30 V CB -1.100 30.667 31.823 -0.093 0.000 0.764 30 V HN 0.626 nan 8.190 nan 0.000 0.508 31 N N -0.622 118.150 118.700 0.120 0.000 2.321 31 N HA 0.105 4.845 4.740 -0.000 0.000 0.242 31 N C 1.017 176.568 175.510 0.068 0.000 1.141 31 N CA -0.144 52.959 53.050 0.088 0.000 0.864 31 N CB 0.254 38.771 38.487 0.050 0.000 1.100 31 N HN 0.202 nan 8.380 nan 0.000 0.510 32 R N -0.660 119.905 120.500 0.109 0.000 2.541 32 R HA 0.248 4.587 4.340 -0.000 0.000 0.332 32 R C -0.915 175.157 176.300 -0.379 0.000 0.951 32 R CA -0.045 55.992 56.100 -0.105 0.000 1.136 32 R CB 0.313 30.549 30.300 -0.107 0.000 1.449 32 R HN 0.195 nan 8.270 nan 0.000 0.531 33 Y N 0.085 120.432 120.300 0.080 0.000 2.524 33 Y HA 0.257 4.807 4.550 -0.000 0.000 0.347 33 Y C 0.252 176.174 175.900 0.037 0.000 1.005 33 Y CA -1.085 57.034 58.100 0.032 0.000 1.025 33 Y CB 1.739 40.193 38.460 -0.010 0.000 1.275 33 Y HN -0.129 nan 8.280 nan 0.000 0.460 34 S N 3.549 119.336 115.700 0.145 0.000 2.510 34 S HA 0.465 4.935 4.470 -0.000 0.000 0.279 34 S C -0.367 174.296 174.600 0.104 0.000 1.284 34 S CA -0.670 57.589 58.200 0.099 0.000 1.059 34 S CB 0.191 63.421 63.200 0.049 0.000 0.901 34 S HN 0.454 nan 8.310 nan 0.000 0.491 35 M N 3.012 122.676 119.600 0.106 0.000 2.336 35 M HA 0.522 5.002 4.480 -0.000 0.000 0.342 35 M C 0.047 176.399 176.300 0.087 0.000 1.128 35 M CA -0.201 55.141 55.300 0.070 0.000 1.016 35 M CB 1.503 34.143 32.600 0.066 0.000 1.665 35 M HN 0.738 nan 8.290 nan 0.000 0.445 36 R N 0.757 121.290 120.500 0.054 0.000 2.795 36 R HA 0.618 4.958 4.340 -0.000 0.000 0.275 36 R C -1.824 174.547 176.300 0.118 0.000 0.981 36 R CA -0.511 55.710 56.100 0.203 0.000 0.917 36 R CB 2.440 32.932 30.300 0.320 0.000 1.202 36 R HN 0.638 nan 8.270 nan 0.000 0.469 37 W N 1.471 122.914 121.300 0.237 0.000 2.587 37 W HA 0.445 5.105 4.660 -0.000 0.000 0.324 37 W C -0.707 175.938 176.519 0.210 0.000 1.040 37 W CA -0.212 57.303 57.345 0.283 0.000 1.222 37 W CB 1.068 30.662 29.460 0.223 0.000 1.381 37 W HN 0.414 nan 8.180 nan 0.000 0.483 38 Y N 1.482 122.127 120.300 0.575 0.000 2.621 38 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 38 Y C 0.082 176.160 175.900 0.295 0.000 1.074 38 Y CA -1.443 56.919 58.100 0.437 0.000 1.149 38 Y CB 2.045 40.831 38.460 0.543 0.000 1.302 38 Y HN 0.328 nan 8.280 nan 0.000 0.501 39 R N 0.495 121.138 120.500 0.238 0.000 2.651 39 R HA 0.541 4.881 4.340 -0.000 0.000 0.278 39 R C -1.871 174.453 176.300 0.039 0.000 1.010 39 R CA -1.102 54.925 56.100 -0.122 0.000 0.896 39 R CB 1.811 31.652 30.300 -0.766 0.000 1.211 39 R HN 0.603 nan 8.270 nan 0.000 0.456 40 Q N 2.470 122.317 119.800 0.078 0.000 2.339 40 Q HA 0.596 4.936 4.340 -0.000 0.000 0.268 40 Q C -0.849 175.178 176.000 0.046 0.000 1.027 40 Q CA -0.630 55.222 55.803 0.080 0.000 0.759 40 Q CB 1.937 30.744 28.738 0.116 0.000 1.244 40 Q HN 0.866 nan 8.270 nan 0.000 0.464 41 A N 4.595 127.430 122.820 0.025 0.000 2.325 41 A HA 0.531 4.851 4.320 -0.000 0.000 0.260 41 A C -2.271 175.332 177.584 0.032 0.000 1.133 41 A CA -0.987 51.068 52.037 0.029 0.000 0.801 41 A CB -0.354 18.663 19.000 0.028 0.000 1.092 41 A HN 0.652 nan 8.150 nan 0.000 0.504 42 P HA 0.367 nan 4.420 nan 0.000 0.282 42 P C 0.375 177.686 177.300 0.017 0.000 1.262 42 P CA 1.124 64.239 63.100 0.025 0.000 0.773 42 P CB 0.718 32.433 31.700 0.024 0.000 0.879 43 G N 2.164 110.971 108.800 0.011 0.000 2.371 43 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.299 43 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.299 43 G C -0.161 174.743 174.900 0.007 0.000 1.014 43 G CA 0.202 45.306 45.100 0.005 0.000 1.097 43 G HN 0.595 nan 8.290 nan 0.000 0.512 44 K N -0.838 119.567 120.400 0.008 0.000 2.509 44 K HA 0.357 4.677 4.320 -0.000 0.000 0.266 44 K C -0.068 176.536 176.600 0.007 0.000 0.987 44 K CA -0.983 55.312 56.287 0.012 0.000 0.868 44 K CB 1.887 34.399 32.500 0.021 0.000 1.421 44 K HN 0.261 nan 8.250 nan 0.000 0.444 45 E N 1.601 121.810 120.200 0.016 0.000 2.373 45 E HA 0.065 4.415 4.350 -0.000 0.000 0.267 45 E C -0.337 176.282 176.600 0.032 0.000 1.032 45 E CA -0.151 56.257 56.400 0.014 0.000 0.889 45 E CB 0.984 30.702 29.700 0.031 0.000 0.984 45 E HN 0.203 nan 8.360 nan 0.000 0.425 46 R N 2.252 122.751 120.500 -0.001 0.000 2.583 46 R HA -0.083 4.257 4.340 -0.000 0.000 0.274 46 R C -0.134 176.296 176.300 0.217 0.000 0.998 46 R CA 0.721 56.845 56.100 0.040 0.000 1.081 46 R CB 0.391 30.596 30.300 -0.157 0.000 0.940 46 R HN 0.528 nan 8.270 nan 0.000 0.413 47 E N 4.330 124.710 120.200 0.300 0.000 2.210 47 E HA 0.074 4.424 4.350 -0.000 0.000 0.266 47 E C -1.501 175.305 176.600 0.342 0.000 0.883 47 E CA -0.943 55.632 56.400 0.292 0.000 0.761 47 E CB 0.751 30.535 29.700 0.140 0.000 1.156 47 E HN 0.554 nan 8.360 nan 0.000 0.412 48 W N 5.475 126.795 121.300 0.033 0.000 2.216 48 W HA 0.243 4.903 4.660 -0.000 0.000 0.326 48 W C -0.540 175.905 176.519 -0.123 0.000 1.319 48 W CA -0.068 57.031 57.345 -0.410 0.000 1.213 48 W CB 1.045 30.245 29.460 -0.433 0.000 1.171 48 W HN 0.389 nan 8.180 nan 0.000 0.557 49 V N 4.468 123.749 119.914 -1.055 0.000 2.996 49 V HA 0.509 4.629 4.120 -0.000 0.000 0.235 49 V C 0.645 176.125 176.094 -1.024 0.000 1.205 49 V CA 0.857 62.723 62.300 -0.723 0.000 1.225 49 V CB -0.257 31.535 31.823 -0.053 0.000 0.995 49 V HN 0.739 nan 8.190 nan 0.000 0.484 50 A N -1.326 120.959 122.820 -0.893 0.000 2.599 50 A HA 0.864 5.183 4.320 -0.000 0.000 0.290 50 A C -0.529 177.143 177.584 0.147 0.000 1.101 50 A CA 0.070 51.845 52.037 -0.437 0.000 0.674 50 A CB 1.459 20.433 19.000 -0.044 0.000 1.277 50 A HN 0.800 nan 8.150 nan 0.000 0.419 51 G N -0.605 108.314 108.800 0.199 0.000 2.579 51 G HA2 0.704 4.664 3.960 -0.000 0.000 0.292 51 G HA3 0.704 4.664 3.960 -0.000 0.000 0.292 51 G C -0.958 174.014 174.900 0.121 0.000 1.484 51 G CA 0.058 45.329 45.100 0.285 0.000 0.813 51 G HN 1.893 nan 8.290 nan 0.000 0.515 52 M N 0.207 119.881 119.600 0.123 0.000 2.501 52 M HA 0.746 5.226 4.480 -0.000 0.000 0.293 52 M C 0.133 176.478 176.300 0.076 0.000 1.192 52 M CA -0.778 54.573 55.300 0.084 0.000 0.886 52 M CB 2.323 34.980 32.600 0.095 0.000 1.710 52 M HN 0.850 nan 8.290 nan 0.000 0.457 53 S N 1.649 117.381 115.700 0.053 0.000 2.576 53 S HA 0.115 4.585 4.470 -0.000 0.000 0.272 53 S C 1.107 175.732 174.600 0.041 0.000 1.352 53 S CA 0.012 58.233 58.200 0.035 0.000 1.021 53 S CB 0.715 63.928 63.200 0.021 0.000 0.887 53 S HN 1.001 nan 8.310 nan 0.000 0.542 54 S N 2.132 117.844 115.700 0.021 0.000 2.372 54 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 54 S C 1.910 176.517 174.600 0.012 0.000 1.044 54 S CA 1.094 59.299 58.200 0.009 0.000 1.050 54 S CB -1.383 61.781 63.200 -0.059 0.000 0.901 54 S HN 1.261 nan 8.310 nan 0.000 0.447 55 A N 0.782 123.605 122.820 0.005 0.000 2.167 55 A HA 0.481 4.801 4.320 -0.000 0.000 0.214 55 A C 2.050 179.650 177.584 0.028 0.000 1.151 55 A CA 1.087 53.129 52.037 0.008 0.000 0.735 55 A CB -1.276 17.725 19.000 0.001 0.000 0.802 55 A HN 1.670 nan 8.150 nan 0.000 0.467 56 G N 0.336 109.161 108.800 0.041 0.000 2.199 56 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 56 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 56 G C 0.609 175.540 174.900 0.053 0.000 0.982 56 G CA 0.970 46.103 45.100 0.055 0.000 0.632 56 G HN 0.773 nan 8.290 nan 0.000 0.529 57 D N -0.132 120.292 120.400 0.040 0.000 2.347 57 D HA 0.124 4.764 4.640 -0.000 0.000 0.215 57 D C 1.102 177.430 176.300 0.046 0.000 0.976 57 D CA 0.633 54.656 54.000 0.039 0.000 0.884 57 D CB 0.114 40.931 40.800 0.028 0.000 0.915 57 D HN 0.532 nan 8.370 nan 0.000 0.526 58 R N -0.708 119.821 120.500 0.048 0.000 2.621 58 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 58 R C -1.309 175.023 176.300 0.052 0.000 0.998 58 R CA -0.460 55.671 56.100 0.051 0.000 0.895 58 R CB 2.480 32.804 30.300 0.038 0.000 1.195 58 R HN -0.158 nan 8.270 nan 0.000 0.450 59 S N 0.595 116.329 115.700 0.057 0.000 2.526 59 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 59 S C -1.049 173.522 174.600 -0.048 0.000 1.092 59 S CA -0.745 57.450 58.200 -0.007 0.000 0.980 59 S CB 2.065 65.281 63.200 0.027 0.000 1.048 59 S HN 0.489 nan 8.310 nan 0.000 0.483 60 S N 1.420 117.015 115.700 -0.175 0.000 2.548 60 S HA 0.763 5.233 4.470 -0.000 0.000 0.286 60 S C -1.684 172.780 174.600 -0.227 0.000 1.098 60 S CA -0.621 57.584 58.200 0.007 0.000 0.930 60 S CB 0.862 64.213 63.200 0.253 0.000 1.070 60 S HN 0.623 nan 8.310 nan 0.000 0.480 61 Y N 0.740 121.156 120.300 0.194 0.000 2.553 61 Y HA 0.392 4.942 4.550 -0.000 0.000 0.347 61 Y C 0.248 176.059 175.900 -0.148 0.000 1.019 61 Y CA -1.332 56.688 58.100 -0.133 0.000 1.032 61 Y CB 1.176 39.584 38.460 -0.086 0.000 1.284 61 Y HN 0.738 nan 8.280 nan 0.000 0.466 62 E N 0.567 120.583 120.200 -0.307 0.000 2.373 62 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 62 E C -0.393 176.198 176.600 -0.014 0.000 1.073 62 E CA -0.446 55.919 56.400 -0.059 0.000 0.894 62 E CB 0.897 30.514 29.700 -0.139 0.000 1.008 62 E HN 0.578 nan 8.360 nan 0.000 0.420 63 D N 1.673 122.095 120.400 0.038 0.000 2.149 63 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 63 D C 1.956 178.219 176.300 -0.063 0.000 1.001 63 D CA 2.197 56.200 54.000 0.006 0.000 0.849 63 D CB -0.456 40.359 40.800 0.024 0.000 0.939 63 D HN 0.612 nan 8.370 nan 0.000 0.449 64 S N 0.057 115.706 115.700 -0.084 0.000 2.474 64 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 64 S C 1.872 176.325 174.600 -0.245 0.000 0.997 64 S CA 1.148 59.273 58.200 -0.125 0.000 0.949 64 S CB -0.148 62.996 63.200 -0.093 0.000 0.766 64 S HN 0.263 nan 8.310 nan 0.000 0.517 65 V N -2.716 116.994 119.914 -0.340 0.000 3.502 65 V HA 0.474 4.594 4.120 -0.000 0.000 0.288 65 V C 0.362 176.171 176.094 -0.474 0.000 1.461 65 V CA -0.335 61.583 62.300 -0.638 0.000 1.029 65 V CB -0.703 30.418 31.823 -1.171 0.000 0.843 65 V HN 0.233 nan 8.190 nan 0.000 0.438 66 K N 2.225 122.461 120.400 -0.273 0.000 2.473 66 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 66 K C 1.266 177.710 176.600 -0.259 0.000 1.052 66 K CA 1.658 57.799 56.287 -0.245 0.000 1.114 66 K CB -0.196 32.255 32.500 -0.081 0.000 0.869 66 K HN 1.088 nan 8.250 nan 0.000 0.481 67 G N 4.007 112.612 108.800 -0.325 0.000 2.217 67 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 67 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 67 G C 0.890 175.695 174.900 -0.159 0.000 0.990 67 G CA 0.431 45.407 45.100 -0.206 0.000 0.627 67 G HN 0.644 nan 8.290 nan 0.000 0.522 68 R N -1.282 119.115 120.500 -0.173 0.000 2.225 68 R HA 0.380 4.720 4.340 -0.000 0.000 0.194 68 R C 0.315 176.756 176.300 0.237 0.000 0.949 68 R CA 0.173 56.266 56.100 -0.012 0.000 1.088 68 R CB 0.352 30.626 30.300 -0.044 0.000 1.106 68 R HN 0.249 nan 8.270 nan 0.000 0.566 69 F N 1.146 120.959 119.950 -0.228 0.000 2.432 69 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 69 F C 0.293 175.950 175.800 -0.238 0.000 1.076 69 F CA -1.134 56.756 58.000 -0.183 0.000 1.018 69 F CB 1.719 40.668 39.000 -0.084 0.000 1.201 69 F HN -0.296 nan 8.300 nan 0.000 0.489 70 T N 3.686 118.318 114.554 0.131 0.000 2.949 70 T HA 0.403 4.753 4.350 -0.000 0.000 0.300 70 T C -0.400 174.458 174.700 0.263 0.000 0.988 70 T CA -0.375 61.844 62.100 0.199 0.000 0.993 70 T CB 1.301 70.217 68.868 0.080 0.000 0.984 70 T HN 0.471 nan 8.240 nan 0.000 0.442 71 I N 3.643 124.467 120.570 0.424 0.000 2.532 71 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 71 I C 0.170 176.444 176.117 0.262 0.000 1.014 71 I CA 0.372 61.848 61.300 0.295 0.000 1.340 71 I CB 0.698 38.858 38.000 0.267 0.000 1.422 71 I HN 0.839 nan 8.210 nan 0.000 0.528 72 S N 6.498 122.371 115.700 0.290 0.000 2.636 72 S HA 0.696 5.166 4.470 -0.000 0.000 0.268 72 S C -1.064 173.736 174.600 0.334 0.000 1.159 72 S CA -1.093 57.269 58.200 0.270 0.000 0.815 72 S CB 1.968 65.302 63.200 0.224 0.000 1.130 72 S HN 0.917 nan 8.310 nan 0.000 0.471 73 R N -0.036 120.636 120.500 0.287 0.000 2.680 73 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 73 R C -2.332 174.101 176.300 0.223 0.000 1.026 73 R CA -0.699 55.539 56.100 0.229 0.000 0.889 73 R CB 1.501 31.878 30.300 0.128 0.000 1.241 73 R HN 0.606 nan 8.270 nan 0.000 0.463 74 D N 1.361 121.868 120.400 0.179 0.000 2.460 74 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 74 D C -0.274 176.061 176.300 0.058 0.000 1.079 74 D CA -0.323 53.769 54.000 0.153 0.000 0.864 74 D CB 1.436 42.371 40.800 0.225 0.000 1.048 74 D HN 0.494 nan 8.370 nan 0.000 0.523 75 D N 2.793 123.224 120.400 0.051 0.000 2.116 75 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 75 D C 1.876 178.177 176.300 0.002 0.000 0.998 75 D CA 1.556 55.570 54.000 0.022 0.000 0.836 75 D CB -0.029 40.789 40.800 0.030 0.000 0.951 75 D HN 0.558 nan 8.370 nan 0.000 0.449 76 A N 0.726 123.554 122.820 0.014 0.000 1.877 76 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 76 A C 2.074 179.653 177.584 -0.008 0.000 1.186 76 A CA 1.306 53.346 52.037 0.005 0.000 0.620 76 A CB -0.423 18.586 19.000 0.016 0.000 0.822 76 A HN 0.139 nan 8.150 nan 0.000 0.443 77 R N -0.694 119.807 120.500 0.002 0.000 2.313 77 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 77 R C 0.043 176.307 176.300 -0.060 0.000 0.958 77 R CA 0.377 56.469 56.100 -0.013 0.000 1.047 77 R CB -0.409 29.903 30.300 0.021 0.000 0.955 77 R HN 0.655 nan 8.270 nan 0.000 0.481 78 N N 1.246 119.900 118.700 -0.076 0.000 2.714 78 N HA -0.148 4.592 4.740 -0.000 0.000 0.253 78 N C -1.303 174.108 175.510 -0.165 0.000 1.024 78 N CA 0.701 53.668 53.050 -0.139 0.000 0.726 78 N CB -0.256 38.117 38.487 -0.191 0.000 0.908 78 N HN 0.125 nan 8.380 nan 0.000 0.542 79 T N 0.053 114.511 114.554 -0.159 0.000 2.876 79 T HA 0.520 4.870 4.350 -0.000 0.000 0.289 79 T C -0.087 174.410 174.700 -0.338 0.000 1.014 79 T CA -0.504 61.436 62.100 -0.266 0.000 0.986 79 T CB 2.731 71.394 68.868 -0.342 0.000 1.021 79 T HN -0.014 nan 8.240 nan 0.000 0.458 80 V N 3.060 122.795 119.914 -0.297 0.000 2.581 80 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 80 V C -1.269 174.775 176.094 -0.082 0.000 1.041 80 V CA -0.839 61.390 62.300 -0.117 0.000 0.907 80 V CB 1.294 33.145 31.823 0.046 0.000 0.994 80 V HN 0.805 nan 8.190 nan 0.000 0.442 81 Y N 3.375 123.880 120.300 0.341 0.000 2.524 81 Y HA 0.767 5.316 4.550 -0.000 0.000 0.344 81 Y C -0.411 175.559 175.900 0.117 0.000 1.012 81 Y CA -1.121 57.115 58.100 0.228 0.000 1.068 81 Y CB 1.933 40.446 38.460 0.089 0.000 1.249 81 Y HN 0.470 nan 8.280 nan 0.000 0.468 82 L N 2.702 123.854 121.223 -0.119 0.000 2.415 82 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 82 L C -0.979 175.648 176.870 -0.404 0.000 0.984 82 L CA -0.637 53.916 54.840 -0.480 0.000 0.853 82 L CB 1.303 42.570 42.059 -1.320 0.000 1.215 82 L HN 0.663 nan 8.230 nan 0.000 0.419 83 Q N 4.439 124.098 119.800 -0.234 0.000 2.286 83 Q HA 0.615 4.955 4.340 -0.000 0.000 0.257 83 Q C -1.294 174.490 176.000 -0.360 0.000 0.941 83 Q CA 0.525 56.184 55.803 -0.239 0.000 0.912 83 Q CB 1.045 29.711 28.738 -0.121 0.000 1.192 83 Q HN 0.684 nan 8.270 nan 0.000 0.410 84 M N 3.894 123.247 119.600 -0.413 0.000 2.326 84 M HA 0.515 4.995 4.480 -0.000 0.000 0.306 84 M C -0.945 175.256 176.300 -0.165 0.000 1.054 84 M CA -0.730 54.286 55.300 -0.473 0.000 0.922 84 M CB 1.964 34.062 32.600 -0.836 0.000 1.632 84 M HN 0.592 nan 8.290 nan 0.000 0.436 85 N N 0.232 118.935 118.700 0.005 0.000 2.380 85 N HA 0.429 5.169 4.740 -0.000 0.000 0.290 85 N C -0.562 174.984 175.510 0.060 0.000 1.236 85 N CA -0.417 52.639 53.050 0.009 0.000 0.780 85 N CB 2.022 40.506 38.487 -0.004 0.000 1.438 85 N HN 0.721 nan 8.380 nan 0.000 0.491 86 S N -0.115 115.599 115.700 0.023 0.000 3.614 86 S HA -0.174 4.296 4.470 -0.000 0.000 0.360 86 S C 0.249 174.880 174.600 0.051 0.000 1.023 86 S CA 0.156 58.370 58.200 0.024 0.000 1.114 86 S CB -1.634 61.573 63.200 0.012 0.000 0.907 86 S HN 0.396 nan 8.310 nan 0.000 0.470 87 L N 0.777 122.033 121.223 0.055 0.000 2.540 87 L HA 0.079 4.419 4.340 -0.000 0.000 0.276 87 L C 0.889 177.791 176.870 0.054 0.000 1.212 87 L CA 0.788 55.674 54.840 0.078 0.000 0.893 87 L CB 0.259 42.338 42.059 0.033 0.000 1.138 87 L HN 0.262 nan 8.230 nan 0.000 0.491 88 K N 4.223 124.663 120.400 0.067 0.000 2.258 88 K HA 0.363 4.683 4.320 -0.000 0.000 0.236 88 K C -1.786 174.845 176.600 0.052 0.000 1.008 88 K CA -1.654 54.659 56.287 0.043 0.000 0.869 88 K CB 1.111 33.627 32.500 0.028 0.000 1.171 88 K HN 0.157 nan 8.250 nan 0.000 0.447 89 P HA -0.200 nan 4.420 nan 0.000 0.218 89 P C 0.593 177.925 177.300 0.054 0.000 1.149 89 P CA 1.145 64.270 63.100 0.042 0.000 0.817 89 P CB 0.168 31.885 31.700 0.028 0.000 0.785 90 E N -0.563 119.667 120.200 0.050 0.000 2.515 90 E HA -0.144 4.206 4.350 -0.000 0.000 0.201 90 E C 0.340 176.992 176.600 0.088 0.000 1.071 90 E CA 0.878 57.310 56.400 0.054 0.000 0.880 90 E CB -0.832 28.887 29.700 0.032 0.000 0.828 90 E HN 0.282 nan 8.360 nan 0.000 0.540 91 D N 1.471 121.948 120.400 0.130 0.000 2.349 91 D HA 0.007 4.647 4.640 -0.000 0.000 0.224 91 D C -0.061 176.403 176.300 0.273 0.000 1.029 91 D CA 0.348 54.492 54.000 0.240 0.000 0.879 91 D CB 0.034 41.014 40.800 0.300 0.000 0.906 91 D HN 0.043 nan 8.370 nan 0.000 0.528 92 T N 1.308 115.963 114.554 0.168 0.000 2.902 92 T HA 0.460 4.810 4.350 -0.000 0.000 0.301 92 T C 0.296 175.090 174.700 0.157 0.000 1.012 92 T CA 0.077 62.271 62.100 0.158 0.000 1.151 92 T CB 0.996 69.919 68.868 0.092 0.000 0.946 92 T HN 0.191 nan 8.240 nan 0.000 0.542 93 A N 2.709 125.649 122.820 0.199 0.000 2.452 93 A HA 0.535 4.855 4.320 -0.000 0.000 0.294 93 A C -1.202 176.468 177.584 0.143 0.000 1.010 93 A CA -0.872 51.222 52.037 0.094 0.000 0.613 93 A CB 0.523 19.472 19.000 -0.084 0.000 1.363 93 A HN 0.584 nan 8.150 nan 0.000 0.463 94 V N 0.986 120.929 119.914 0.047 0.000 2.465 94 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 94 V C -0.986 175.057 176.094 -0.086 0.000 1.045 94 V CA 0.011 62.303 62.300 -0.014 0.000 0.938 94 V CB 0.617 32.358 31.823 -0.138 0.000 0.986 94 V HN 0.637 nan 8.190 nan 0.000 0.467 95 Y N 4.396 124.635 120.300 -0.102 0.000 2.328 95 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 95 Y C -0.232 175.728 175.900 0.101 0.000 1.008 95 Y CA -0.614 57.566 58.100 0.135 0.000 1.129 95 Y CB 1.070 39.641 38.460 0.185 0.000 1.185 95 Y HN 0.530 nan 8.280 nan 0.000 0.476 96 Y N 1.417 122.029 120.300 0.520 0.000 2.446 96 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 96 Y C 0.110 176.230 175.900 0.367 0.000 1.055 96 Y CA -0.913 57.449 58.100 0.437 0.000 1.101 96 Y CB 1.423 40.129 38.460 0.409 0.000 1.221 96 Y HN 0.594 nan 8.280 nan 0.000 0.460 97 C N 2.775 122.155 119.300 0.134 0.000 2.365 97 C HA 0.676 5.136 4.460 -0.000 0.000 0.349 97 C C -0.420 174.552 174.990 -0.030 0.000 1.191 97 C CA -0.436 58.365 59.018 -0.362 0.000 2.114 97 C CB 0.270 27.535 27.740 -0.792 0.000 2.367 97 C HN 1.030 nan 8.230 nan 0.000 0.530 98 N N 1.888 120.498 118.700 -0.150 0.000 2.369 98 N HA 0.682 5.422 4.740 -0.000 0.000 0.287 98 N C -1.748 173.624 175.510 -0.231 0.000 1.067 98 N CA -0.435 52.438 53.050 -0.296 0.000 0.888 98 N CB 1.978 40.224 38.487 -0.401 0.000 1.616 98 N HN 0.657 nan 8.380 nan 0.000 0.482 99 V N 2.537 122.281 119.914 -0.284 0.000 3.147 99 V HA 0.593 4.712 4.120 -0.000 0.000 0.306 99 V C -1.528 174.402 176.094 -0.274 0.000 1.209 99 V CA -0.801 61.346 62.300 -0.255 0.000 1.023 99 V CB 2.253 33.872 31.823 -0.341 0.000 1.059 99 V HN 0.887 nan 8.190 nan 0.000 0.435 100 N N 2.603 121.162 118.700 -0.235 0.000 2.626 100 N HA 0.562 5.302 4.740 -0.000 0.000 0.249 100 N C -1.375 174.009 175.510 -0.209 0.000 1.021 100 N CA -0.283 52.667 53.050 -0.168 0.000 0.886 100 N CB 1.635 40.060 38.487 -0.104 0.000 1.149 100 N HN 0.656 nan 8.380 nan 0.000 0.517 101 V N 3.228 122.961 119.914 -0.302 0.000 2.304 101 V HA 0.793 4.913 4.120 -0.000 0.000 0.278 101 V C 0.977 177.033 176.094 -0.063 0.000 1.018 101 V CA 0.662 62.749 62.300 -0.355 0.000 0.814 101 V CB 0.141 31.386 31.823 -0.963 0.000 1.021 101 V HN 0.841 nan 8.190 nan 0.000 0.440 102 G N 6.038 114.798 108.800 -0.067 0.000 5.452 102 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.310 102 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.310 102 G C -0.105 174.580 174.900 -0.359 0.000 1.392 102 G CA 0.888 45.885 45.100 -0.172 0.000 0.942 102 G HN 0.878 nan 8.290 nan 0.000 0.776 103 F N 1.441 121.373 119.950 -0.029 0.000 2.535 103 F HA 0.685 5.211 4.527 -0.000 0.000 0.367 103 F C 0.713 176.363 175.800 -0.250 0.000 1.096 103 F CA -0.227 57.674 58.000 -0.165 0.000 1.088 103 F CB 1.043 39.880 39.000 -0.271 0.000 1.387 103 F HN 0.371 nan 8.300 nan 0.000 0.494 104 E N 0.183 120.317 120.200 -0.110 0.000 2.283 104 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 104 E C -1.883 174.410 176.600 -0.510 0.000 1.027 104 E CA -0.220 56.017 56.400 -0.273 0.000 0.843 104 E CB 0.642 30.190 29.700 -0.254 0.000 1.062 104 E HN 0.448 nan 8.360 nan 0.000 0.401 105 Y N 2.689 122.775 120.300 -0.356 0.000 2.446 105 Y HA 0.402 4.952 4.550 -0.000 0.000 0.345 105 Y C -0.847 174.813 175.900 -0.400 0.000 0.984 105 Y CA -0.658 57.284 58.100 -0.264 0.000 1.058 105 Y CB 1.252 39.602 38.460 -0.184 0.000 1.220 105 Y HN 0.502 nan 8.280 nan 0.000 0.455 106 W N 0.765 122.114 121.300 0.080 0.000 2.761 106 W HA 0.672 5.332 4.660 -0.000 0.000 0.340 106 W C 0.356 176.946 176.519 0.119 0.000 1.072 106 W CA -1.057 56.323 57.345 0.058 0.000 1.215 106 W CB 1.491 30.931 29.460 -0.034 0.000 1.420 106 W HN 0.707 nan 8.180 nan 0.000 0.519 107 G N 1.137 110.184 108.800 0.412 0.000 2.651 107 G HA2 0.191 4.151 3.960 -0.000 0.000 0.260 107 G HA3 0.191 4.151 3.960 -0.000 0.000 0.260 107 G C 0.622 175.743 174.900 0.369 0.000 1.216 107 G CA -0.345 44.935 45.100 0.301 0.000 0.913 107 G HN 0.523 nan 8.290 nan 0.000 0.535 108 Q N -0.351 119.593 119.800 0.240 0.000 2.425 108 Q HA 0.282 4.622 4.340 -0.000 0.000 0.204 108 Q C 0.828 176.919 176.000 0.152 0.000 0.933 108 Q CA 0.891 56.822 55.803 0.215 0.000 0.939 108 Q CB -0.238 28.577 28.738 0.127 0.000 1.044 108 Q HN 1.847 nan 8.270 nan 0.000 0.513 109 G N -0.031 108.792 108.800 0.039 0.000 2.619 109 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 109 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 109 G C -1.242 173.588 174.900 -0.116 0.000 1.256 109 G CA -0.279 44.626 45.100 -0.325 0.000 0.826 109 G HN 0.384 nan 8.290 nan 0.000 0.619 110 T N -0.564 113.935 114.554 -0.092 0.000 2.952 110 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 110 T C -0.378 174.338 174.700 0.026 0.000 1.064 110 T CA -0.124 61.979 62.100 0.005 0.000 1.008 110 T CB 1.777 70.685 68.868 0.065 0.000 1.078 110 T HN 1.040 nan 8.240 nan 0.000 0.459 111 Q N 2.954 122.765 119.800 0.020 0.000 2.267 111 Q HA 0.630 4.970 4.340 -0.000 0.000 0.255 111 Q C -1.402 174.623 176.000 0.042 0.000 0.923 111 Q CA -0.310 55.520 55.803 0.046 0.000 0.925 111 Q CB 1.057 29.811 28.738 0.027 0.000 1.195 111 Q HN 0.499 nan 8.270 nan 0.000 0.417 112 V N 4.331 124.303 119.914 0.096 0.000 2.444 112 V HA 0.493 4.613 4.120 -0.000 0.000 0.294 112 V C -0.737 175.401 176.094 0.073 0.000 1.022 112 V CA -0.660 61.659 62.300 0.032 0.000 0.850 112 V CB 1.981 33.762 31.823 -0.069 0.000 0.992 112 V HN 0.913 nan 8.190 nan 0.000 0.426 113 T N 4.349 118.921 114.554 0.030 0.000 2.786 113 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 113 T C -0.407 174.307 174.700 0.023 0.000 0.992 113 T CA -0.443 61.679 62.100 0.037 0.000 0.954 113 T CB 1.641 70.524 68.868 0.025 0.000 0.934 113 T HN 0.291 nan 8.240 nan 0.000 0.440 114 V N 4.158 124.094 119.914 0.035 0.000 2.293 114 V HA 0.721 4.841 4.120 -0.000 0.000 0.275 114 V C -0.066 176.042 176.094 0.023 0.000 1.021 114 V CA -0.504 61.811 62.300 0.026 0.000 0.815 114 V CB 0.446 32.293 31.823 0.039 0.000 1.025 114 V HN 1.092 nan 8.190 nan 0.000 0.448 115 S N 2.760 118.468 115.700 0.014 0.000 2.567 115 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 115 S C -0.334 174.270 174.600 0.006 0.000 1.152 115 S CA -0.661 57.546 58.200 0.012 0.000 0.835 115 S CB 1.757 64.965 63.200 0.014 0.000 1.115 115 S HN 0.553 nan 8.310 nan 0.000 0.459 116 S N 0.000 115.703 115.700 0.005 0.000 2.498 116 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 116 S CA 0.000 58.201 58.200 0.002 0.000 1.107 116 S CB 0.000 63.201 63.200 0.002 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517