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 3ehb_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGD LVQPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAS DATA SEQUENCE INNGGGRTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcVRHE DATA SEQUENCE YYYAMDYWGQ GTTVTVSSA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 V N 3.425 123.243 119.914 -0.159 0.000 2.540 2 V HA 0.213 4.333 4.120 0.000 0.000 0.297 2 V C 0.285 176.269 176.094 -0.184 0.000 1.024 2 V CA 0.939 63.072 62.300 -0.278 0.000 1.105 2 V CB 0.666 31.925 31.823 -0.939 0.000 0.938 2 V HN 0.138 nan 8.190 nan 0.000 0.482 3 K N 4.747 125.117 120.400 -0.050 0.000 2.498 3 K HA 0.712 5.032 4.320 0.000 0.000 0.254 3 K C -1.715 174.902 176.600 0.029 0.000 0.933 3 K CA -0.790 55.492 56.287 -0.008 0.000 0.806 3 K CB 2.210 34.702 32.500 -0.014 0.000 1.301 3 K HN 0.508 nan 8.250 nan 0.000 0.432 4 L N 2.792 124.037 121.223 0.037 0.000 2.438 4 L HA 0.394 4.734 4.340 0.000 0.000 0.270 4 L C -0.985 175.903 176.870 0.030 0.000 0.972 4 L CA -0.736 54.121 54.840 0.028 0.000 0.831 4 L CB 2.147 44.222 42.059 0.027 0.000 1.273 4 L HN 0.446 nan 8.230 nan 0.000 0.405 5 Q N 4.278 124.081 119.800 0.006 0.000 2.414 5 Q HA 0.219 4.559 4.340 0.000 0.000 0.256 5 Q C -1.115 174.921 176.000 0.061 0.000 0.974 5 Q CA -0.467 55.358 55.803 0.037 0.000 0.723 5 Q CB 2.264 31.012 28.738 0.016 0.000 1.281 5 Q HN 0.638 nan 8.270 nan 0.000 0.470 6 E N 1.309 121.577 120.200 0.114 0.000 2.319 6 E HA 0.617 4.967 4.350 0.000 0.000 0.268 6 E C -0.536 176.153 176.600 0.149 0.000 1.050 6 E CA -0.422 56.092 56.400 0.189 0.000 0.878 6 E CB 1.541 31.434 29.700 0.321 0.000 1.066 6 E HN 0.466 nan 8.360 nan 0.000 0.406 7 S N -0.853 114.940 115.700 0.156 0.000 2.625 7 S HA 0.687 5.157 4.470 0.000 0.000 0.271 7 S C 0.464 175.097 174.600 0.055 0.000 1.161 7 S CA -0.319 57.934 58.200 0.089 0.000 0.820 7 S CB 1.410 64.650 63.200 0.066 0.000 1.137 7 S HN 1.185 nan 8.310 nan 0.000 0.470 8 G N -0.431 108.373 108.800 0.007 0.000 2.184 8 G HA2 0.362 4.323 3.960 0.000 0.000 0.206 8 G HA3 0.362 4.323 3.960 0.000 0.000 0.206 8 G C 1.160 176.003 174.900 -0.094 0.000 0.995 8 G CA 0.397 45.473 45.100 -0.040 0.000 0.651 8 G HN 2.548 nan 8.290 nan 0.000 0.511 9 G N -0.682 108.058 108.800 -0.100 0.000 2.417 9 G HA2 0.244 4.204 3.960 0.000 0.000 0.291 9 G HA3 0.244 4.204 3.960 0.000 0.000 0.291 9 G C -0.523 174.350 174.900 -0.046 0.000 1.094 9 G CA 0.818 45.889 45.100 -0.047 0.000 1.146 9 G HN 1.249 nan 8.290 nan 0.000 0.519 10 D N -0.891 119.471 120.400 -0.062 0.000 2.623 10 D HA 0.442 5.082 4.640 0.000 0.000 0.241 10 D C -0.300 175.977 176.300 -0.038 0.000 1.241 10 D CA -0.702 53.270 54.000 -0.046 0.000 0.788 10 D CB 1.610 42.378 40.800 -0.053 0.000 1.413 10 D HN 0.438 nan 8.370 nan 0.000 0.429 11 L N 2.661 123.871 121.223 -0.022 0.000 2.410 11 L HA 0.465 4.805 4.340 0.000 0.000 0.273 11 L C -0.368 176.489 176.870 -0.021 0.000 1.144 11 L CA 0.287 55.119 54.840 -0.014 0.000 0.863 11 L CB 0.320 42.376 42.059 -0.005 0.000 1.140 11 L HN 0.277 nan 8.230 nan 0.000 0.463 12 V N 2.078 121.981 119.914 -0.019 0.000 3.156 12 V HA 0.650 4.770 4.120 0.000 0.000 0.310 12 V C -0.661 175.429 176.094 -0.008 0.000 1.234 12 V CA -1.026 61.262 62.300 -0.020 0.000 1.065 12 V CB 1.756 33.558 31.823 -0.036 0.000 1.088 12 V HN 0.728 nan 8.190 nan 0.000 0.451 13 Q N 0.465 120.261 119.800 -0.007 0.000 2.248 13 Q HA 0.556 4.896 4.340 0.000 0.000 0.263 13 Q C -2.691 173.312 176.000 0.005 0.000 1.007 13 Q CA -1.878 53.925 55.803 0.000 0.000 0.877 13 Q CB 2.027 30.764 28.738 -0.002 0.000 1.315 13 Q HN 0.601 nan 8.270 nan 0.000 0.454 14 P HA 0.034 nan 4.420 nan 0.000 0.269 14 P C 0.543 177.850 177.300 0.012 0.000 1.209 14 P CA 0.609 63.718 63.100 0.016 0.000 0.776 14 P CB 0.389 32.099 31.700 0.017 0.000 0.876 15 G N 1.182 109.992 108.800 0.016 0.000 2.228 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.270 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.270 15 G C 0.723 175.628 174.900 0.007 0.000 0.976 15 G CA 0.265 45.373 45.100 0.012 0.000 0.636 15 G HN 0.911 nan 8.290 nan 0.000 0.542 16 G N -0.442 108.360 108.800 0.002 0.000 2.651 16 G HA2 0.635 4.595 3.960 0.000 0.000 0.260 16 G HA3 0.635 4.595 3.960 0.000 0.000 0.260 16 G C 0.285 175.175 174.900 -0.017 0.000 1.216 16 G CA 1.154 46.248 45.100 -0.010 0.000 0.913 16 G HN 1.757 nan 8.290 nan 0.000 0.535 17 S N -1.506 114.171 115.700 -0.038 0.000 2.651 17 S HA 0.791 5.261 4.470 0.000 0.000 0.279 17 S C -1.473 173.069 174.600 -0.095 0.000 1.148 17 S CA -0.716 57.447 58.200 -0.062 0.000 0.837 17 S CB 2.119 65.289 63.200 -0.049 0.000 1.138 17 S HN 1.233 nan 8.310 nan 0.000 0.478 18 L N 0.816 121.954 121.223 -0.141 0.000 2.700 18 L HA 0.584 4.924 4.340 0.000 0.000 0.255 18 L C -1.657 175.074 176.870 -0.230 0.000 0.933 18 L CA -0.242 54.490 54.840 -0.179 0.000 0.920 18 L CB 2.058 43.987 42.059 -0.216 0.000 1.472 18 L HN 0.991 nan 8.230 nan 0.000 0.426 19 K N 4.568 124.850 120.400 -0.195 0.000 2.450 19 K HA 0.640 4.960 4.320 0.000 0.000 0.257 19 K C -1.260 175.232 176.600 -0.181 0.000 0.953 19 K CA -0.594 55.578 56.287 -0.193 0.000 0.844 19 K CB 0.933 33.353 32.500 -0.133 0.000 1.103 19 K HN 0.680 nan 8.250 nan 0.000 0.429 20 L N 1.973 123.020 121.223 -0.293 0.000 2.439 20 L HA 0.348 4.689 4.340 0.000 0.000 0.261 20 L C 0.168 177.073 176.870 0.058 0.000 1.153 20 L CA -0.402 54.282 54.840 -0.261 0.000 0.808 20 L CB 1.543 43.174 42.059 -0.713 0.000 1.126 20 L HN 0.635 nan 8.230 nan 0.000 0.460 21 S N -0.056 115.782 115.700 0.230 0.000 2.569 21 S HA 0.522 4.992 4.470 0.000 0.000 0.280 21 S C -1.397 173.433 174.600 0.382 0.000 1.111 21 S CA -0.534 57.879 58.200 0.354 0.000 0.887 21 S CB 2.231 65.588 63.200 0.262 0.000 1.095 21 S HN 0.706 nan 8.310 nan 0.000 0.476 22 c N 2.695 121.411 118.600 0.193 0.000 2.516 22 c HA 0.806 5.376 4.570 0.000 0.000 0.338 22 c C -0.327 173.682 174.090 -0.135 0.000 1.132 22 c CA -0.362 55.990 56.329 0.039 0.000 1.310 22 c CB -0.498 41.952 42.510 -0.099 0.000 1.898 22 c HN 0.991 nan 8.230 nan 0.000 0.452 23 A N 4.620 127.367 122.820 -0.122 0.000 2.260 23 A HA 0.787 5.108 4.320 0.000 0.000 0.308 23 A C 0.248 177.694 177.584 -0.231 0.000 1.254 23 A CA 0.169 52.079 52.037 -0.212 0.000 0.874 23 A CB 0.523 19.443 19.000 -0.134 0.000 1.153 23 A HN 1.812 nan 8.150 nan 0.000 0.527 24 A N 2.673 125.252 122.820 -0.400 0.000 2.312 24 A HA 0.793 5.113 4.320 0.000 0.000 0.326 24 A C 0.349 177.705 177.584 -0.381 0.000 1.172 24 A CA 0.103 51.949 52.037 -0.318 0.000 0.821 24 A CB 0.567 19.351 19.000 -0.360 0.000 1.166 24 A HN 1.865 nan 8.150 nan 0.000 0.493 25 S N 0.204 115.756 115.700 -0.246 0.000 2.564 25 S HA 0.764 5.234 4.470 0.000 0.000 0.274 25 S C 0.283 174.791 174.600 -0.153 0.000 1.124 25 S CA -0.018 58.026 58.200 -0.260 0.000 0.869 25 S CB 1.424 64.526 63.200 -0.162 0.000 1.105 25 S HN 2.576 nan 8.310 nan 0.000 0.472 26 G N 0.388 109.088 108.800 -0.166 0.000 2.148 26 G HA2 0.011 3.971 3.960 0.000 0.000 0.203 26 G HA3 0.011 3.971 3.960 0.000 0.000 0.203 26 G C -0.331 174.625 174.900 0.093 0.000 0.993 26 G CA 0.188 45.272 45.100 -0.026 0.000 0.661 26 G HN 1.928 nan 8.290 nan 0.000 0.518 27 F N -2.380 117.518 119.950 -0.086 0.000 2.773 27 F HA 0.707 5.234 4.527 0.000 0.000 0.314 27 F C -0.071 175.757 175.800 0.046 0.000 1.160 27 F CA -0.969 57.003 58.000 -0.047 0.000 0.920 27 F CB 0.393 39.284 39.000 -0.181 0.000 1.323 27 F HN 0.014 nan 8.300 nan 0.000 0.457 28 T N 3.152 117.869 114.554 0.271 0.000 2.840 28 T HA 0.050 4.400 4.350 0.000 0.000 0.276 28 T C 0.743 175.641 174.700 0.330 0.000 0.912 28 T CA 0.081 62.300 62.100 0.198 0.000 1.116 28 T CB -0.465 68.521 68.868 0.198 0.000 0.895 28 T HN 0.578 nan 8.240 nan 0.000 0.570 29 F N 3.696 123.556 119.950 -0.151 0.000 2.115 29 F HA -0.213 4.314 4.527 0.000 0.000 0.300 29 F C 2.340 178.262 175.800 0.203 0.000 1.092 29 F CA 1.987 59.943 58.000 -0.074 0.000 1.245 29 F CB -0.401 38.443 39.000 -0.259 0.000 0.995 29 F HN 0.554 nan 8.300 nan 0.000 0.481 30 S N -1.960 113.807 115.700 0.111 0.000 2.607 30 S HA 0.022 4.492 4.470 0.000 0.000 0.224 30 S C 1.633 176.238 174.600 0.008 0.000 0.969 30 S CA 0.627 58.825 58.200 -0.003 0.000 0.927 30 S CB -0.288 62.943 63.200 0.053 0.000 0.772 30 S HN 0.260 nan 8.310 nan 0.000 0.533 31 S N 0.183 115.934 115.700 0.085 0.000 2.535 31 S HA 0.338 4.808 4.470 0.000 0.000 0.214 31 S C -0.607 173.812 174.600 -0.301 0.000 0.980 31 S CA -0.254 57.894 58.200 -0.087 0.000 0.907 31 S CB -0.023 63.114 63.200 -0.106 0.000 0.790 31 S HN 0.625 nan 8.310 nan 0.000 0.510 32 Y N 0.724 120.986 120.300 -0.064 0.000 2.446 32 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 32 Y C 0.546 176.368 175.900 -0.130 0.000 0.984 32 Y CA -0.969 57.074 58.100 -0.096 0.000 1.058 32 Y CB 1.035 39.437 38.460 -0.096 0.000 1.220 32 Y HN -0.242 nan 8.280 nan 0.000 0.455 33 T N 4.990 119.607 114.554 0.105 0.000 2.910 33 T HA 0.516 4.866 4.350 0.000 0.000 0.293 33 T C -0.330 174.490 174.700 0.200 0.000 1.015 33 T CA -0.322 61.863 62.100 0.142 0.000 1.094 33 T CB 0.122 69.090 68.868 0.167 0.000 0.968 33 T HN 0.340 nan 8.240 nan 0.000 0.521 34 M N 1.908 121.608 119.600 0.167 0.000 2.550 34 M HA 0.560 5.040 4.480 0.000 0.000 0.292 34 M C -0.550 175.803 176.300 0.089 0.000 1.221 34 M CA -0.717 54.594 55.300 0.018 0.000 0.873 34 M CB 2.146 34.689 32.600 -0.094 0.000 1.727 34 M HN 0.504 nan 8.290 nan 0.000 0.459 35 S N -0.063 115.555 115.700 -0.136 0.000 2.651 35 S HA 0.733 5.204 4.470 0.000 0.000 0.279 35 S C -2.054 172.404 174.600 -0.237 0.000 1.148 35 S CA -0.693 57.496 58.200 -0.019 0.000 0.837 35 S CB 1.834 65.009 63.200 -0.041 0.000 1.138 35 S HN 0.630 nan 8.310 nan 0.000 0.478 36 W N 1.131 122.504 121.300 0.123 0.000 2.587 36 W HA 0.701 5.361 4.660 0.000 0.000 0.324 36 W C -1.033 175.570 176.519 0.140 0.000 1.040 36 W CA -0.519 56.914 57.345 0.145 0.000 1.222 36 W CB 1.398 31.024 29.460 0.276 0.000 1.381 36 W HN 0.312 nan 8.180 nan 0.000 0.483 37 V N 4.349 124.445 119.914 0.303 0.000 2.656 37 V HA 0.584 4.704 4.120 0.000 0.000 0.307 37 V C -0.180 176.086 176.094 0.286 0.000 1.051 37 V CA -1.325 61.108 62.300 0.223 0.000 0.893 37 V CB 1.748 33.554 31.823 -0.028 0.000 0.999 37 V HN 0.575 nan 8.190 nan 0.000 0.426 38 R N 3.327 123.900 120.500 0.122 0.000 2.711 38 R HA 0.741 5.081 4.340 0.000 0.000 0.284 38 R C -0.845 175.496 176.300 0.068 0.000 0.968 38 R CA -0.842 55.179 56.100 -0.131 0.000 0.924 38 R CB 2.189 32.048 30.300 -0.735 0.000 1.162 38 R HN 0.695 nan 8.270 nan 0.000 0.465 39 Q N 2.538 122.392 119.800 0.090 0.000 2.381 39 Q HA 0.188 4.528 4.340 0.000 0.000 0.263 39 Q C -0.692 175.347 176.000 0.065 0.000 1.030 39 Q CA -0.641 55.247 55.803 0.142 0.000 0.772 39 Q CB 1.588 30.486 28.738 0.267 0.000 1.232 39 Q HN 0.827 nan 8.270 nan 0.000 0.476 40 T N 1.509 116.097 114.554 0.057 0.000 2.795 40 T HA 0.146 4.496 4.350 0.000 0.000 0.314 40 T C -1.523 173.212 174.700 0.057 0.000 1.069 40 T CA -1.025 61.107 62.100 0.053 0.000 1.071 40 T CB 0.277 69.178 68.868 0.055 0.000 0.988 40 T HN 0.492 nan 8.240 nan 0.000 0.543 41 P HA -0.138 nan 4.420 nan 0.000 0.217 41 P C 0.909 178.234 177.300 0.043 0.000 1.148 41 P CA 1.327 64.457 63.100 0.049 0.000 0.828 41 P CB -0.072 31.655 31.700 0.046 0.000 0.783 42 E N -0.115 120.110 120.200 0.042 0.000 2.409 42 E HA -0.097 4.254 4.350 0.000 0.000 0.198 42 E C 0.573 177.196 176.600 0.038 0.000 1.024 42 E CA 0.438 56.860 56.400 0.037 0.000 0.861 42 E CB -0.422 29.299 29.700 0.036 0.000 0.788 42 E HN 0.069 nan 8.360 nan 0.000 0.521 43 K N -0.501 119.927 120.400 0.047 0.000 3.399 43 K HA -0.184 4.136 4.320 0.000 0.000 0.298 43 K C -0.195 176.436 176.600 0.052 0.000 1.326 43 K CA 0.448 56.765 56.287 0.049 0.000 0.874 43 K CB -1.978 30.542 32.500 0.034 0.000 1.403 43 K HN 0.259 nan 8.250 nan 0.000 0.492 44 R N 0.744 121.280 120.500 0.060 0.000 2.459 44 R HA 0.527 4.867 4.340 0.000 0.000 0.281 44 R C -0.151 176.205 176.300 0.094 0.000 1.050 44 R CA -0.454 55.687 56.100 0.068 0.000 1.055 44 R CB 0.622 30.959 30.300 0.062 0.000 1.045 44 R HN 0.091 nan 8.270 nan 0.000 0.495 45 L N 3.510 124.802 121.223 0.114 0.000 2.322 45 L HA 0.439 4.779 4.340 0.000 0.000 0.281 45 L C -0.556 176.420 176.870 0.178 0.000 1.014 45 L CA -0.459 54.481 54.840 0.167 0.000 0.815 45 L CB 1.899 44.075 42.059 0.194 0.000 1.247 45 L HN 0.646 nan 8.230 nan 0.000 0.421 46 E N 2.674 122.993 120.200 0.197 0.000 2.263 46 E HA 0.177 4.527 4.350 0.000 0.000 0.268 46 E C -1.686 175.100 176.600 0.310 0.000 0.884 46 E CA -0.762 55.766 56.400 0.214 0.000 0.766 46 E CB 2.462 32.252 29.700 0.150 0.000 1.196 46 E HN 0.389 nan 8.360 nan 0.000 0.416 47 W N 4.624 125.992 121.300 0.113 0.000 2.335 47 W HA 0.262 4.922 4.660 0.000 0.000 0.306 47 W C -0.317 176.290 176.519 0.146 0.000 1.216 47 W CA -0.601 56.818 57.345 0.123 0.000 1.237 47 W CB 1.164 30.673 29.460 0.081 0.000 1.243 47 W HN 0.413 nan 8.180 nan 0.000 0.493 48 V N 5.195 125.504 119.914 0.660 0.000 3.572 48 V HA 0.452 4.572 4.120 0.000 0.000 0.260 48 V C 0.307 176.738 176.094 0.563 0.000 1.324 48 V CA 0.955 63.560 62.300 0.508 0.000 1.068 48 V CB 0.076 32.198 31.823 0.499 0.000 0.837 48 V HN 0.638 nan 8.190 nan 0.000 0.450 49 A N -1.068 122.142 122.820 0.651 0.000 2.594 49 A HA 0.772 5.092 4.320 0.000 0.000 0.296 49 A C -0.843 177.063 177.584 0.537 0.000 1.056 49 A CA 0.037 52.351 52.037 0.461 0.000 0.693 49 A CB 1.852 21.185 19.000 0.555 0.000 1.278 49 A HN 0.078 nan 8.150 nan 0.000 0.408 50 S N 0.144 116.032 115.700 0.313 0.000 2.537 50 S HA 0.819 5.289 4.470 0.000 0.000 0.270 50 S C -1.619 173.145 174.600 0.273 0.000 1.142 50 S CA -0.324 58.132 58.200 0.427 0.000 0.870 50 S CB 1.194 64.736 63.200 0.571 0.000 1.112 50 S HN 1.608 nan 8.310 nan 0.000 0.466 51 I N 3.514 124.252 120.570 0.279 0.000 2.752 51 I HA 0.485 4.655 4.170 0.000 0.000 0.295 51 I C -0.745 175.489 176.117 0.194 0.000 1.219 51 I CA -0.760 60.657 61.300 0.194 0.000 1.030 51 I CB 1.867 39.960 38.000 0.155 0.000 1.259 51 I HN 0.881 nan 8.210 nan 0.000 0.423 52 N N 4.833 123.632 118.700 0.167 0.000 2.374 52 N HA 0.195 4.935 4.740 0.000 0.000 0.284 52 N C 0.322 175.863 175.510 0.052 0.000 1.280 52 N CA -0.255 52.879 53.050 0.139 0.000 0.963 52 N CB -0.047 38.526 38.487 0.144 0.000 1.141 52 N HN 0.551 nan 8.380 nan 0.000 0.565 53 N N -0.821 117.889 118.700 0.018 0.000 2.043 53 N HA -0.090 4.650 4.740 0.000 0.000 0.193 53 N C 1.549 177.046 175.510 -0.023 0.000 1.037 53 N CA 2.048 55.077 53.050 -0.034 0.000 0.851 53 N CB -0.995 37.471 38.487 -0.036 0.000 1.027 53 N HN 0.820 nan 8.380 nan 0.000 0.422 54 G N -1.439 107.367 108.800 0.011 0.000 2.683 54 G HA2 0.283 4.243 3.960 0.000 0.000 0.213 54 G HA3 0.283 4.243 3.960 0.000 0.000 0.213 54 G C 0.931 175.859 174.900 0.047 0.000 1.142 54 G CA 0.675 45.792 45.100 0.028 0.000 0.793 54 G HN 0.583 nan 8.290 nan 0.000 0.534 55 G N -1.132 107.698 108.800 0.051 0.000 2.176 55 G HA2 -0.126 3.834 3.960 0.000 0.000 0.232 55 G HA3 -0.126 3.834 3.960 0.000 0.000 0.232 55 G C 1.187 176.120 174.900 0.054 0.000 0.986 55 G CA 0.467 45.609 45.100 0.069 0.000 0.643 55 G HN 1.047 nan 8.290 nan 0.000 0.522 56 G N -0.781 108.042 108.800 0.039 0.000 2.813 56 G HA2 0.339 4.299 3.960 0.000 0.000 0.209 56 G HA3 0.339 4.299 3.960 0.000 0.000 0.209 56 G C 0.761 175.656 174.900 -0.008 0.000 1.150 56 G CA 0.330 45.444 45.100 0.023 0.000 0.785 56 G HN 0.416 nan 8.290 nan 0.000 0.535 57 R N 0.342 120.829 120.500 -0.021 0.000 2.575 57 R HA 0.475 4.815 4.340 0.000 0.000 0.293 57 R C -0.952 175.209 176.300 -0.232 0.000 0.983 57 R CA -0.141 55.874 56.100 -0.142 0.000 0.887 57 R CB 1.932 32.176 30.300 -0.093 0.000 1.184 57 R HN 0.239 nan 8.270 nan 0.000 0.445 58 T N -0.391 113.893 114.554 -0.450 0.000 2.906 58 T HA 0.711 5.061 4.350 0.000 0.000 0.295 58 T C -0.961 173.216 174.700 -0.872 0.000 1.075 58 T CA -0.642 61.178 62.100 -0.465 0.000 1.005 58 T CB 1.561 70.304 68.868 -0.209 0.000 1.136 58 T HN 0.423 nan 8.240 nan 0.000 0.498 59 Y N -0.249 119.768 120.300 -0.472 0.000 2.524 59 Y HA 0.692 5.242 4.550 0.000 0.000 0.347 59 Y C -1.202 174.277 175.900 -0.701 0.000 1.005 59 Y CA -1.191 56.649 58.100 -0.434 0.000 1.025 59 Y CB 2.149 40.412 38.460 -0.329 0.000 1.275 59 Y HN 0.751 nan 8.280 nan 0.000 0.460 60 Y N 1.449 121.805 120.300 0.093 0.000 2.513 60 Y HA 0.506 5.056 4.550 0.000 0.000 0.340 60 Y C -2.574 173.308 175.900 -0.030 0.000 1.055 60 Y CA -2.538 55.590 58.100 0.047 0.000 1.020 60 Y CB 1.666 40.157 38.460 0.052 0.000 1.301 60 Y HN 0.342 nan 8.280 nan 0.000 0.453 61 P HA 0.088 nan 4.420 nan 0.000 0.274 61 P C -0.174 177.140 177.300 0.023 0.000 1.231 61 P CA -0.104 63.013 63.100 0.028 0.000 0.790 61 P CB 1.441 33.153 31.700 0.021 0.000 0.951 62 D N 0.587 120.985 120.400 -0.005 0.000 2.221 62 D HA -0.123 4.517 4.640 0.000 0.000 0.204 62 D C 1.774 178.040 176.300 -0.056 0.000 0.982 62 D CA 1.818 55.803 54.000 -0.024 0.000 0.857 62 D CB -0.555 40.233 40.800 -0.021 0.000 0.934 62 D HN 0.543 nan 8.370 nan 0.000 0.475 63 T N -1.585 112.934 114.554 -0.059 0.000 2.946 63 T HA -0.116 4.235 4.350 0.000 0.000 0.271 63 T C 1.796 176.378 174.700 -0.197 0.000 1.104 63 T CA 1.410 63.454 62.100 -0.093 0.000 1.114 63 T CB -0.167 68.663 68.868 -0.063 0.000 0.867 63 T HN 0.184 nan 8.240 nan 0.000 0.513 64 V N -3.915 115.847 119.914 -0.254 0.000 3.392 64 V HA 0.487 4.607 4.120 0.000 0.000 0.285 64 V C 0.360 176.217 176.094 -0.395 0.000 1.582 64 V CA -0.903 61.079 62.300 -0.531 0.000 1.034 64 V CB -0.363 30.852 31.823 -1.012 0.000 0.846 64 V HN 0.164 nan 8.190 nan 0.000 0.431 65 K N 1.466 121.722 120.400 -0.240 0.000 2.489 65 K HA 0.421 4.741 4.320 0.000 0.000 0.278 65 K C 1.429 177.896 176.600 -0.222 0.000 1.000 65 K CA 1.564 57.698 56.287 -0.255 0.000 1.012 65 K CB 0.336 32.769 32.500 -0.113 0.000 0.903 65 K HN 0.862 nan 8.250 nan 0.000 0.485 66 G N 3.276 111.929 108.800 -0.245 0.000 2.267 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 66 G C 0.965 175.800 174.900 -0.109 0.000 0.998 66 G CA 0.654 45.666 45.100 -0.148 0.000 0.620 66 G HN 0.696 nan 8.290 nan 0.000 0.529 67 R N -1.201 119.225 120.500 -0.123 0.000 2.102 67 R HA 0.350 4.690 4.340 0.000 0.000 0.208 67 R C 0.400 176.843 176.300 0.238 0.000 1.131 67 R CA 0.475 56.588 56.100 0.022 0.000 1.054 67 R CB 0.108 30.393 30.300 -0.024 0.000 0.954 67 R HN 0.257 nan 8.270 nan 0.000 0.465 68 F N 1.656 121.518 119.950 -0.147 0.000 2.404 68 F HA 0.320 4.847 4.527 0.000 0.000 0.339 68 F C 0.183 175.903 175.800 -0.133 0.000 1.105 68 F CA -1.017 56.932 58.000 -0.084 0.000 1.087 68 F CB 1.530 40.560 39.000 0.050 0.000 1.143 68 F HN -0.192 nan 8.300 nan 0.000 0.491 69 T N 4.742 119.409 114.554 0.187 0.000 2.815 69 T HA 0.475 4.825 4.350 0.000 0.000 0.289 69 T C -0.176 174.720 174.700 0.328 0.000 1.000 69 T CA -0.409 61.839 62.100 0.247 0.000 0.958 69 T CB 1.414 70.362 68.868 0.132 0.000 0.944 69 T HN 0.484 nan 8.240 nan 0.000 0.442 70 I N 3.705 124.576 120.570 0.501 0.000 2.396 70 I HA 0.589 4.759 4.170 0.000 0.000 0.292 70 I C 0.103 176.436 176.117 0.360 0.000 0.999 70 I CA 0.132 61.693 61.300 0.434 0.000 1.310 70 I CB 0.678 38.948 38.000 0.451 0.000 1.404 70 I HN 0.850 nan 8.210 nan 0.000 0.496 71 S N 6.987 122.924 115.700 0.394 0.000 2.671 71 S HA 0.724 5.194 4.470 0.000 0.000 0.277 71 S C -1.020 173.807 174.600 0.378 0.000 1.165 71 S CA -1.088 57.321 58.200 0.348 0.000 0.822 71 S CB 2.047 65.432 63.200 0.309 0.000 1.150 71 S HN 0.817 nan 8.310 nan 0.000 0.479 72 R N -0.076 120.615 120.500 0.318 0.000 2.771 72 R HA 0.694 5.034 4.340 0.000 0.000 0.274 72 R C -2.089 174.395 176.300 0.307 0.000 0.987 72 R CA -0.699 55.581 56.100 0.300 0.000 0.908 72 R CB 1.477 31.947 30.300 0.284 0.000 1.213 72 R HN 0.572 nan 8.270 nan 0.000 0.468 73 D N 1.219 121.777 120.400 0.263 0.000 2.461 73 D HA 0.215 4.856 4.640 0.000 0.000 0.240 73 D C -0.366 176.056 176.300 0.203 0.000 1.094 73 D CA -0.530 53.607 54.000 0.229 0.000 0.868 73 D CB 1.134 42.079 40.800 0.242 0.000 1.062 73 D HN 0.480 nan 8.370 nan 0.000 0.530 74 N N 1.885 120.720 118.700 0.224 0.000 2.521 74 N HA 0.016 4.757 4.740 0.000 0.000 0.188 74 N C 1.189 176.775 175.510 0.125 0.000 1.146 74 N CA 0.288 53.479 53.050 0.235 0.000 0.893 74 N CB 0.429 39.024 38.487 0.180 0.000 0.975 74 N HN 0.472 nan 8.380 nan 0.000 0.451 75 A N 0.436 123.305 122.820 0.082 0.000 1.984 75 A HA 0.054 4.374 4.320 0.000 0.000 0.214 75 A C 1.696 179.281 177.584 0.001 0.000 1.173 75 A CA 0.773 52.834 52.037 0.041 0.000 0.673 75 A CB 0.236 19.262 19.000 0.043 0.000 0.830 75 A HN 0.150 nan 8.150 nan 0.000 0.453 76 K N -1.091 119.297 120.400 -0.020 0.000 2.373 76 K HA 0.158 4.478 4.320 0.000 0.000 0.200 76 K C -0.508 175.951 176.600 -0.235 0.000 1.054 76 K CA -0.036 56.200 56.287 -0.086 0.000 1.065 76 K CB 0.502 32.981 32.500 -0.035 0.000 0.886 76 K HN 0.274 nan 8.250 nan 0.000 0.546 77 N N 2.090 120.579 118.700 -0.351 0.000 2.814 77 N HA -0.102 4.638 4.740 0.000 0.000 0.247 77 N C -1.078 173.733 175.510 -1.166 0.000 1.089 77 N CA 1.552 54.060 53.050 -0.903 0.000 0.682 77 N CB -1.598 36.496 38.487 -0.654 0.000 0.970 77 N HN 0.543 nan 8.380 nan 0.000 0.554 78 T N -2.519 111.507 114.554 -0.881 0.000 2.912 78 T HA 0.691 5.041 4.350 0.000 0.000 0.299 78 T C -0.348 174.051 174.700 -0.502 0.000 1.052 78 T CA -0.956 60.742 62.100 -0.669 0.000 0.996 78 T CB 2.733 71.278 68.868 -0.537 0.000 1.070 78 T HN 0.137 nan 8.240 nan 0.000 0.465 79 L N 2.617 123.643 121.223 -0.327 0.000 2.334 79 L HA 0.789 5.129 4.340 0.000 0.000 0.276 79 L C -1.751 175.086 176.870 -0.055 0.000 1.014 79 L CA -0.673 54.140 54.840 -0.045 0.000 0.815 79 L CB 1.091 43.207 42.059 0.095 0.000 1.268 79 L HN 0.789 nan 8.230 nan 0.000 0.428 80 Y N 4.227 124.823 120.300 0.493 0.000 2.570 80 Y HA 0.737 5.288 4.550 0.000 0.000 0.345 80 Y C -0.960 175.126 175.900 0.310 0.000 1.014 80 Y CA -1.068 57.256 58.100 0.372 0.000 1.063 80 Y CB 1.875 40.442 38.460 0.180 0.000 1.272 80 Y HN 0.458 nan 8.280 nan 0.000 0.477 81 L N 2.354 123.601 121.223 0.040 0.000 2.504 81 L HA 0.456 4.796 4.340 0.000 0.000 0.265 81 L C -1.201 175.483 176.870 -0.309 0.000 0.975 81 L CA -0.590 54.068 54.840 -0.302 0.000 0.864 81 L CB 1.551 42.966 42.059 -1.072 0.000 1.212 81 L HN 0.666 nan 8.230 nan 0.000 0.416 82 Q N 4.593 124.300 119.800 -0.155 0.000 2.314 82 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 82 Q C -1.224 174.616 176.000 -0.267 0.000 0.975 82 Q CA 0.420 56.116 55.803 -0.178 0.000 0.933 82 Q CB 0.923 29.617 28.738 -0.074 0.000 1.195 82 Q HN 0.668 nan 8.270 nan 0.000 0.426 83 M N 2.376 121.742 119.600 -0.389 0.000 2.404 83 M HA 0.556 5.036 4.480 0.000 0.000 0.338 83 M C -0.509 175.724 176.300 -0.112 0.000 1.150 83 M CA -0.581 54.466 55.300 -0.422 0.000 1.016 83 M CB 2.180 34.313 32.600 -0.779 0.000 1.672 83 M HN 0.750 nan 8.290 nan 0.000 0.448 84 S N 0.105 115.847 115.700 0.071 0.000 2.588 84 S HA 0.671 5.141 4.470 0.000 0.000 0.275 84 S C -0.285 174.373 174.600 0.097 0.000 1.130 84 S CA -0.628 57.602 58.200 0.050 0.000 0.855 84 S CB 1.687 64.904 63.200 0.028 0.000 1.116 84 S HN 0.813 nan 8.310 nan 0.000 0.472 85 S N 0.285 116.015 115.700 0.050 0.000 3.682 85 S HA -0.134 4.336 4.470 0.000 0.000 0.354 85 S C 0.186 174.829 174.600 0.071 0.000 1.034 85 S CA 0.444 58.671 58.200 0.046 0.000 1.084 85 S CB -2.250 60.969 63.200 0.030 0.000 0.903 85 S HN 0.762 nan 8.310 nan 0.000 0.470 86 L N 1.037 122.306 121.223 0.077 0.000 2.485 86 L HA 0.145 4.485 4.340 0.000 0.000 0.275 86 L C 1.050 177.965 176.870 0.075 0.000 1.207 86 L CA 0.441 55.343 54.840 0.105 0.000 0.855 86 L CB 0.261 42.359 42.059 0.065 0.000 1.114 86 L HN 0.244 nan 8.230 nan 0.000 0.485 87 K N 0.904 121.357 120.400 0.089 0.000 2.316 87 K HA 0.356 4.676 4.320 0.000 0.000 0.234 87 K C 0.797 177.441 176.600 0.073 0.000 1.054 87 K CA -0.377 55.947 56.287 0.062 0.000 0.879 87 K CB 1.156 33.683 32.500 0.045 0.000 1.252 87 K HN 0.518 nan 8.250 nan 0.000 0.471 88 S N -0.260 115.474 115.700 0.057 0.000 2.414 88 S HA -0.092 4.378 4.470 0.000 0.000 0.227 88 S C 1.386 176.029 174.600 0.072 0.000 1.022 88 S CA 0.941 59.177 58.200 0.059 0.000 0.958 88 S CB -0.165 63.060 63.200 0.043 0.000 0.797 88 S HN 0.562 nan 8.310 nan 0.000 0.493 89 E N 1.972 122.212 120.200 0.067 0.000 2.097 89 E HA -0.154 4.196 4.350 0.000 0.000 0.196 89 E C 1.330 177.999 176.600 0.113 0.000 1.000 89 E CA 1.623 58.067 56.400 0.073 0.000 0.804 89 E CB -0.373 29.359 29.700 0.054 0.000 0.740 89 E HN 0.556 nan 8.360 nan 0.000 0.454 90 D N 0.148 120.640 120.400 0.154 0.000 2.378 90 D HA -0.075 4.565 4.640 0.000 0.000 0.222 90 D C 0.397 176.875 176.300 0.296 0.000 0.980 90 D CA 0.929 55.090 54.000 0.269 0.000 0.907 90 D CB -0.606 40.391 40.800 0.328 0.000 0.899 90 D HN 0.234 nan 8.370 nan 0.000 0.527 91 T N -1.121 113.548 114.554 0.191 0.000 2.851 91 T HA 0.551 4.901 4.350 0.000 0.000 0.298 91 T C -0.092 174.726 174.700 0.196 0.000 0.977 91 T CA -0.422 61.787 62.100 0.182 0.000 1.126 91 T CB 1.311 70.243 68.868 0.106 0.000 0.916 91 T HN 0.081 nan 8.240 nan 0.000 0.529 92 A N 3.971 126.950 122.820 0.264 0.000 2.569 92 A HA 0.578 4.898 4.320 0.000 0.000 0.292 92 A C -0.570 177.130 177.584 0.194 0.000 1.032 92 A CA -1.048 51.079 52.037 0.151 0.000 0.669 92 A CB 0.986 19.957 19.000 -0.048 0.000 1.290 92 A HN 1.042 nan 8.150 nan 0.000 0.422 93 M N 1.890 121.517 119.600 0.046 0.000 2.292 93 M HA 0.479 4.959 4.480 0.000 0.000 0.342 93 M C -1.670 174.519 176.300 -0.184 0.000 1.538 93 M CA 0.563 55.831 55.300 -0.053 0.000 1.163 93 M CB -0.803 31.726 32.600 -0.120 0.000 1.823 93 M HN 0.445 nan 8.290 nan 0.000 0.462 94 Y N 5.224 125.427 120.300 -0.162 0.000 2.320 94 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 94 Y C -1.093 174.789 175.900 -0.030 0.000 1.055 94 Y CA -0.196 57.908 58.100 0.005 0.000 1.143 94 Y CB 0.718 39.218 38.460 0.068 0.000 1.193 94 Y HN 0.522 nan 8.280 nan 0.000 0.477 95 Y N 1.116 121.700 120.300 0.474 0.000 2.409 95 Y HA 0.421 4.972 4.550 0.000 0.000 0.343 95 Y C -0.101 175.869 175.900 0.116 0.000 0.973 95 Y CA -1.253 57.041 58.100 0.324 0.000 1.064 95 Y CB 1.472 40.142 38.460 0.350 0.000 1.207 95 Y HN 0.618 nan 8.280 nan 0.000 0.452 96 c N 5.194 123.773 118.600 -0.035 0.000 2.452 96 c HA 0.826 5.396 4.570 0.000 0.000 0.379 96 c C -0.155 173.692 174.090 -0.405 0.000 1.275 96 c CA -0.370 55.595 56.329 -0.606 0.000 2.056 96 c CB -1.339 40.853 42.510 -0.531 0.000 2.506 96 c HN 0.691 nan 8.230 nan 0.000 0.560 97 V N 5.032 124.589 119.914 -0.597 0.000 2.925 97 V HA 0.668 4.788 4.120 0.000 0.000 0.311 97 V C -0.618 175.092 176.094 -0.639 0.000 1.104 97 V CA -0.943 60.915 62.300 -0.737 0.000 0.954 97 V CB 1.576 32.626 31.823 -1.289 0.000 1.022 97 V HN 0.983 nan 8.190 nan 0.000 0.427 98 R N 1.257 121.431 120.500 -0.543 0.000 2.407 98 R HA 0.538 4.878 4.340 0.000 0.000 0.303 98 R C -0.883 175.133 176.300 -0.473 0.000 0.981 98 R CA -0.579 55.250 56.100 -0.452 0.000 0.905 98 R CB 0.961 30.950 30.300 -0.519 0.000 1.099 98 R HN 1.008 nan 8.270 nan 0.000 0.459 99 H N 1.167 120.162 119.070 -0.125 0.000 2.473 99 H HA 0.273 4.829 4.556 0.000 0.000 0.327 99 H C -0.577 174.725 175.328 -0.043 0.000 1.105 99 H CA -0.286 55.718 56.048 -0.074 0.000 1.280 99 H CB 1.645 31.404 29.762 -0.004 0.000 1.450 99 H HN 0.516 nan 8.280 nan 0.000 0.492 100 E N 1.303 121.513 120.200 0.015 0.000 2.412 100 E HA 0.217 4.567 4.350 0.000 0.000 0.279 100 E C -1.447 175.034 176.600 -0.199 0.000 0.984 100 E CA -0.959 55.292 56.400 -0.249 0.000 0.788 100 E CB 0.661 30.054 29.700 -0.512 0.000 1.277 100 E HN 0.554 nan 8.360 nan 0.000 0.455 101 Y N 2.232 122.465 120.300 -0.113 0.000 3.091 101 Y HA -0.292 4.258 4.550 0.000 0.000 0.189 101 Y C -0.100 175.744 175.900 -0.093 0.000 1.520 101 Y CA 1.018 59.024 58.100 -0.157 0.000 1.121 101 Y CB -2.992 35.449 38.460 -0.032 0.000 1.411 101 Y HN 0.715 nan 8.280 nan 0.000 0.459 102 Y N -4.149 116.111 120.300 -0.065 0.000 2.887 102 Y HA -0.459 4.091 4.550 0.000 0.000 0.467 102 Y C 1.166 176.848 175.900 -0.364 0.000 1.193 102 Y CA 1.117 59.067 58.100 -0.251 0.000 2.533 102 Y CB -1.895 36.492 38.460 -0.121 0.000 1.225 102 Y HN 0.188 nan 8.280 nan 0.000 0.630 103 Y N 0.877 121.309 120.300 0.219 0.000 2.681 103 Y HA 0.695 5.245 4.550 0.000 0.000 0.267 103 Y C 0.969 177.010 175.900 0.235 0.000 1.166 103 Y CA -0.336 57.806 58.100 0.069 0.000 1.209 103 Y CB 0.015 38.520 38.460 0.074 0.000 1.161 103 Y HN 0.564 nan 8.280 nan 0.000 0.534 104 A N 0.707 123.733 122.820 0.343 0.000 2.387 104 A HA 0.474 4.794 4.320 0.000 0.000 0.251 104 A C 0.038 177.750 177.584 0.212 0.000 1.113 104 A CA 0.012 52.215 52.037 0.277 0.000 0.794 104 A CB 0.218 19.401 19.000 0.305 0.000 1.069 104 A HN 0.401 nan 8.150 nan 0.000 0.506 105 M N 1.148 120.797 119.600 0.082 0.000 1.980 105 M HA 0.176 4.656 4.480 0.000 0.000 0.282 105 M C -0.297 175.978 176.300 -0.043 0.000 0.878 105 M CA -0.435 54.749 55.300 -0.193 0.000 0.900 105 M CB 1.655 33.932 32.600 -0.537 0.000 1.577 105 M HN 0.831 nan 8.290 nan 0.000 0.396 106 D N 1.103 121.469 120.400 -0.058 0.000 2.219 106 D HA -0.116 4.524 4.640 0.000 0.000 0.205 106 D C -0.391 175.687 176.300 -0.369 0.000 0.970 106 D CA 1.497 55.430 54.000 -0.112 0.000 0.851 106 D CB -0.010 40.747 40.800 -0.072 0.000 0.943 106 D HN 0.362 nan 8.370 nan 0.000 0.488 107 Y N -1.669 118.593 120.300 -0.064 0.000 2.433 107 Y HA 0.425 4.975 4.550 0.000 0.000 0.337 107 Y C -1.132 174.729 175.900 -0.066 0.000 1.026 107 Y CA -1.221 56.867 58.100 -0.020 0.000 1.037 107 Y CB 1.546 39.898 38.460 -0.179 0.000 1.245 107 Y HN -0.232 nan 8.280 nan 0.000 0.443 108 W N 1.464 122.740 121.300 -0.040 0.000 2.819 108 W HA 0.694 5.354 4.660 0.000 0.000 0.337 108 W C 0.452 176.981 176.519 0.017 0.000 1.077 108 W CA -1.118 56.177 57.345 -0.083 0.000 1.226 108 W CB 1.582 30.913 29.460 -0.214 0.000 1.419 108 W HN 0.698 nan 8.180 nan 0.000 0.502 109 G N 1.367 110.332 108.800 0.275 0.000 2.525 109 G HA2 0.159 4.119 3.960 0.000 0.000 0.276 109 G HA3 0.159 4.119 3.960 0.000 0.000 0.276 109 G C 0.689 175.809 174.900 0.366 0.000 1.388 109 G CA -0.166 45.087 45.100 0.255 0.000 1.050 109 G HN 0.504 nan 8.290 nan 0.000 0.520 110 Q N -0.485 119.485 119.800 0.283 0.000 2.424 110 Q HA 0.288 4.628 4.340 0.000 0.000 0.204 110 Q C 0.767 176.961 176.000 0.323 0.000 0.933 110 Q CA 0.988 56.962 55.803 0.286 0.000 0.929 110 Q CB -0.091 28.746 28.738 0.165 0.000 1.037 110 Q HN 1.843 nan 8.270 nan 0.000 0.511 111 G N 0.272 109.216 108.800 0.239 0.000 2.697 111 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 111 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 111 G C -1.247 173.655 174.900 0.004 0.000 1.179 111 G CA -0.226 44.793 45.100 -0.136 0.000 0.765 111 G HN 0.261 nan 8.290 nan 0.000 0.649 112 T N 0.819 115.390 114.554 0.028 0.000 2.841 112 T HA 0.671 5.021 4.350 0.000 0.000 0.285 112 T C 0.491 175.224 174.700 0.054 0.000 0.991 112 T CA 0.288 62.420 62.100 0.054 0.000 0.966 112 T CB 1.013 69.930 68.868 0.082 0.000 0.962 112 T HN 0.900 nan 8.240 nan 0.000 0.438 113 T N 4.260 118.835 114.554 0.036 0.000 2.779 113 T HA 0.380 4.730 4.350 0.000 0.000 0.296 113 T C -0.123 174.593 174.700 0.026 0.000 0.938 113 T CA -0.236 61.896 62.100 0.053 0.000 1.119 113 T CB 0.321 69.211 68.868 0.037 0.000 0.891 113 T HN 0.419 nan 8.240 nan 0.000 0.526 114 V N 4.755 124.703 119.914 0.058 0.000 2.384 114 V HA 0.424 4.544 4.120 0.000 0.000 0.287 114 V C 0.267 176.393 176.094 0.054 0.000 1.020 114 V CA -0.723 61.564 62.300 -0.021 0.000 0.850 114 V CB 1.853 33.553 31.823 -0.204 0.000 0.987 114 V HN 0.933 nan 8.190 nan 0.000 0.436 115 T N 4.438 119.006 114.554 0.023 0.000 2.791 115 T HA 0.479 4.829 4.350 0.000 0.000 0.288 115 T C -0.362 174.352 174.700 0.024 0.000 0.999 115 T CA -0.403 61.720 62.100 0.038 0.000 0.952 115 T CB 1.391 70.276 68.868 0.029 0.000 0.938 115 T HN 0.328 nan 8.240 nan 0.000 0.444 116 V N 3.037 122.975 119.914 0.040 0.000 2.311 116 V HA 0.612 4.732 4.120 0.000 0.000 0.275 116 V C 0.296 176.409 176.094 0.032 0.000 1.022 116 V CA -0.520 61.799 62.300 0.031 0.000 0.830 116 V CB 0.912 32.762 31.823 0.045 0.000 1.012 116 V HN 0.874 nan 8.190 nan 0.000 0.452 117 S N 2.649 118.362 115.700 0.021 0.000 2.677 117 S HA 0.436 4.906 4.470 0.000 0.000 0.304 117 S C 0.551 175.161 174.600 0.016 0.000 1.108 117 S CA -0.516 57.696 58.200 0.021 0.000 0.944 117 S CB 1.961 65.173 63.200 0.019 0.000 1.127 117 S HN 0.643 nan 8.310 nan 0.000 0.511 118 S N 1.895 117.604 115.700 0.015 0.000 3.442 118 S HA 0.442 4.912 4.470 0.000 0.000 0.237 118 S C 0.057 174.662 174.600 0.009 0.000 0.992 118 S CA 0.477 58.685 58.200 0.012 0.000 1.381 118 S CB -1.665 61.542 63.200 0.012 0.000 1.566 118 S HN 0.923 nan 8.310 nan 0.000 0.559 119 A N 0.000 122.825 122.820 0.008 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 nan 52.037 nan 0.000 0.836 119 A CB 0.000 19.000 19.000 0.000 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486