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 3bj9_1_1 DATA FIRST_RESID 3 DATA SEQUENCE VLHQPPAMSS ALGTTIRLTc TLRNDHDIGV YSVYWYQQRP GHPPRFLLRY DATA SEQUENCE FSQSDKSQGP QVPPRFSGSK DVARNRGYLS ISELQPEDEA MYYcAMGARS DATA SEQUENCE THVFGSGTQL TVLSAA 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.085 176.094 -0.016 0.000 1.182 3 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 3 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 4 L N 3.371 124.581 121.223 -0.023 0.000 2.294 4 L HA 0.556 4.888 4.340 -0.013 0.000 0.283 4 L C -0.443 176.447 176.870 0.034 0.000 1.015 4 L CA -0.467 54.358 54.840 -0.024 0.000 0.831 4 L CB 1.243 43.246 42.059 -0.094 0.000 1.217 4 L HN 0.368 nan 8.230 nan 0.000 0.420 5 H N 4.711 123.777 119.070 -0.007 0.000 2.548 5 H HA 0.388 4.936 4.556 -0.014 0.000 0.331 5 H C -1.194 174.156 175.328 0.037 0.000 1.093 5 H CA -0.157 55.904 56.048 0.020 0.000 1.367 5 H CB 1.364 31.140 29.762 0.023 0.000 1.455 5 H HN 0.625 nan 8.280 nan 0.000 0.519 6 Q N 5.479 124.955 119.800 -0.539 0.000 2.347 6 Q HA 0.311 4.643 4.340 -0.013 0.000 0.271 6 Q C -2.569 173.130 176.000 -0.502 0.000 1.064 6 Q CA -2.208 53.414 55.803 -0.303 0.000 0.800 6 Q CB 2.845 31.549 28.738 -0.056 0.000 1.304 6 Q HN 0.585 nan 8.270 nan 0.000 0.438 7 P HA 0.028 nan 4.420 nan 0.000 0.268 7 P C -2.260 175.032 177.300 -0.013 0.000 1.204 7 P CA -1.048 62.062 63.100 0.016 0.000 0.768 7 P CB 0.529 32.304 31.700 0.126 0.000 0.842 8 P HA -0.094 nan 4.420 nan 0.000 0.216 8 P C 0.099 177.414 177.300 0.024 0.000 1.150 8 P CA 1.908 65.014 63.100 0.010 0.000 0.843 8 P CB 0.115 31.830 31.700 0.024 0.000 0.787 9 A N -1.492 121.349 122.820 0.034 0.000 2.517 9 A HA 0.740 5.052 4.320 -0.013 0.000 0.297 9 A C -1.066 176.538 177.584 0.033 0.000 1.050 9 A CA -0.453 51.605 52.037 0.034 0.000 0.694 9 A CB 0.982 19.999 19.000 0.029 0.000 1.277 9 A HN -0.148 nan 8.150 nan 0.000 0.400 10 M N 0.998 120.614 119.600 0.027 0.000 2.550 10 M HA 0.575 5.047 4.480 -0.013 0.000 0.292 10 M C -0.554 175.748 176.300 0.002 0.000 1.221 10 M CA -0.446 54.860 55.300 0.011 0.000 0.873 10 M CB 2.743 35.342 32.600 -0.003 0.000 1.727 10 M HN 0.582 nan 8.290 nan 0.000 0.459 11 S N 0.524 116.219 115.700 -0.008 0.000 2.526 11 S HA 0.811 5.273 4.470 -0.013 0.000 0.293 11 S C -1.188 173.395 174.600 -0.028 0.000 1.092 11 S CA -0.637 57.556 58.200 -0.012 0.000 0.980 11 S CB 2.204 65.401 63.200 -0.005 0.000 1.048 11 S HN 0.661 nan 8.310 nan 0.000 0.483 12 S N 0.661 116.340 115.700 -0.034 0.000 2.565 12 S HA 0.759 5.221 4.470 -0.013 0.000 0.269 12 S C -1.094 173.481 174.600 -0.042 0.000 1.153 12 S CA -0.450 57.722 58.200 -0.047 0.000 0.835 12 S CB 1.276 64.433 63.200 -0.072 0.000 1.122 12 S HN 0.965 nan 8.310 nan 0.000 0.462 13 A N 2.170 124.964 122.820 -0.043 0.000 2.286 13 A HA 0.681 4.993 4.320 -0.013 0.000 0.286 13 A C -0.125 177.432 177.584 -0.043 0.000 1.097 13 A CA -0.509 51.506 52.037 -0.036 0.000 0.821 13 A CB -0.083 18.898 19.000 -0.033 0.000 1.076 13 A HN 0.872 nan 8.150 nan 0.000 0.490 14 L N 1.121 122.323 121.223 -0.034 0.000 2.653 14 L HA 0.131 4.463 4.340 -0.013 0.000 0.288 14 L C 1.638 178.481 176.870 -0.045 0.000 1.243 14 L CA 1.575 56.394 54.840 -0.036 0.000 0.906 14 L CB -0.289 41.755 42.059 -0.025 0.000 1.154 14 L HN 1.289 nan 8.230 nan 0.000 0.498 15 G N 1.139 109.906 108.800 -0.055 0.000 2.234 15 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.260 15 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.260 15 G C 0.377 175.232 174.900 -0.075 0.000 0.987 15 G CA 0.400 45.464 45.100 -0.060 0.000 0.625 15 G HN 0.814 nan 8.290 nan 0.000 0.532 16 T N -1.663 112.842 114.554 -0.081 0.000 2.810 16 T HA 0.623 4.965 4.350 -0.013 0.000 0.277 16 T C 0.171 174.797 174.700 -0.125 0.000 0.973 16 T CA 0.551 62.595 62.100 -0.093 0.000 0.949 16 T CB 1.830 70.648 68.868 -0.083 0.000 1.075 16 T HN 0.344 nan 8.240 nan 0.000 0.537 17 T N 1.123 115.597 114.554 -0.132 0.000 2.797 17 T HA 0.627 4.969 4.350 -0.013 0.000 0.279 17 T C -0.592 174.006 174.700 -0.170 0.000 0.991 17 T CA -0.542 61.458 62.100 -0.168 0.000 0.979 17 T CB 0.600 69.372 68.868 -0.159 0.000 0.943 17 T HN 0.650 nan 8.240 nan 0.000 0.444 18 I N 2.349 122.794 120.570 -0.209 0.000 2.740 18 I HA 0.650 4.812 4.170 -0.013 0.000 0.303 18 I C -0.614 175.358 176.117 -0.242 0.000 1.044 18 I CA -1.284 59.896 61.300 -0.201 0.000 1.064 18 I CB 1.837 39.724 38.000 -0.190 0.000 1.249 18 I HN 0.438 nan 8.210 nan 0.000 0.433 19 R N 6.374 126.748 120.500 -0.210 0.000 2.435 19 R HA 0.507 4.839 4.340 -0.013 0.000 0.308 19 R C -1.903 174.320 176.300 -0.128 0.000 0.975 19 R CA -0.668 55.298 56.100 -0.224 0.000 0.867 19 R CB 1.098 31.229 30.300 -0.281 0.000 1.171 19 R HN 0.497 nan 8.270 nan 0.000 0.470 20 L N 2.849 123.973 121.223 -0.166 0.000 2.371 20 L HA 0.383 4.715 4.340 -0.013 0.000 0.272 20 L C 0.104 177.097 176.870 0.205 0.000 1.124 20 L CA 0.418 55.238 54.840 -0.033 0.000 0.816 20 L CB 1.922 43.890 42.059 -0.152 0.000 1.129 20 L HN 0.611 nan 8.230 nan 0.000 0.448 21 T N 1.427 116.169 114.554 0.314 0.000 2.823 21 T HA 0.411 4.753 4.350 -0.013 0.000 0.279 21 T C -0.947 173.945 174.700 0.320 0.000 0.998 21 T CA -0.403 61.903 62.100 0.343 0.000 0.994 21 T CB 1.193 70.237 68.868 0.294 0.000 0.960 21 T HN 0.662 nan 8.240 nan 0.000 0.448 22 c N 3.599 122.338 118.600 0.231 0.000 2.381 22 c HA 0.718 5.280 4.570 -0.013 0.000 0.328 22 c C -0.208 173.883 174.090 0.002 0.000 1.190 22 c CA -0.221 56.161 56.329 0.087 0.000 1.369 22 c CB -0.325 42.126 42.510 -0.099 0.000 2.029 22 c HN 0.899 nan 8.230 nan 0.000 0.448 23 T N 6.916 121.494 114.554 0.041 0.000 2.833 23 T HA 0.325 4.667 4.350 -0.013 0.000 0.297 23 T C -0.390 174.324 174.700 0.022 0.000 1.015 23 T CA -0.144 61.976 62.100 0.034 0.000 0.963 23 T CB 0.873 69.791 68.868 0.083 0.000 0.955 23 T HN 0.716 nan 8.240 nan 0.000 0.449 24 L N 4.944 126.162 121.223 -0.009 0.000 2.407 24 L HA 0.365 4.697 4.340 -0.013 0.000 0.282 24 L C 0.282 177.169 176.870 0.029 0.000 1.110 24 L CA -0.105 54.731 54.840 -0.007 0.000 0.863 24 L CB 0.054 42.108 42.059 -0.008 0.000 1.207 24 L HN 0.435 nan 8.230 nan 0.000 0.454 25 R N 4.391 124.915 120.500 0.041 0.000 2.215 25 R HA 0.252 4.584 4.340 -0.013 0.000 0.337 25 R C 0.192 176.537 176.300 0.074 0.000 1.010 25 R CA -0.137 55.991 56.100 0.047 0.000 0.871 25 R CB 0.478 30.805 30.300 0.046 0.000 1.134 25 R HN 0.587 nan 8.270 nan 0.000 0.477 26 N N 1.437 120.183 118.700 0.076 0.000 1.903 26 N HA -0.084 4.648 4.740 -0.013 0.000 0.220 26 N C -0.530 174.996 175.510 0.027 0.000 1.427 26 N CA 0.230 53.312 53.050 0.053 0.000 0.697 26 N CB 0.689 39.192 38.487 0.026 0.000 1.097 26 N HN 0.585 nan 8.380 nan 0.000 0.564 27 D N -0.654 119.740 120.400 -0.010 0.000 2.328 27 D HA 0.025 4.657 4.640 -0.013 0.000 0.226 27 D C 0.103 176.213 176.300 -0.317 0.000 1.066 27 D CA 0.541 54.454 54.000 -0.145 0.000 0.861 27 D CB -0.016 40.669 40.800 -0.192 0.000 0.912 27 D HN 0.311 nan 8.370 nan 0.000 0.521 28 H N 0.074 119.180 119.070 0.060 0.000 2.731 28 H HA 0.365 4.915 4.556 -0.011 0.000 0.368 28 H C -1.004 174.404 175.328 0.134 0.000 1.168 28 H CA -0.640 55.478 56.048 0.118 0.000 1.181 28 H CB 2.124 31.953 29.762 0.111 0.000 1.743 28 H HN -0.046 nan 8.280 nan 0.000 0.547 29 D N 1.512 122.108 120.400 0.327 0.000 2.349 29 D HA 0.102 4.734 4.640 -0.013 0.000 0.232 29 D C 0.812 177.293 176.300 0.301 0.000 1.071 29 D CA -0.416 53.716 54.000 0.219 0.000 0.832 29 D CB 0.768 41.650 40.800 0.137 0.000 1.086 29 D HN 0.497 nan 8.370 nan 0.000 0.504 30 I N 2.942 123.640 120.570 0.213 0.000 2.756 30 I HA -0.056 4.106 4.170 -0.013 0.000 0.262 30 I C 1.808 177.998 176.117 0.123 0.000 1.225 30 I CA 0.748 62.176 61.300 0.213 0.000 1.472 30 I CB 0.217 38.271 38.000 0.090 0.000 1.094 30 I HN 0.576 nan 8.210 nan 0.000 0.454 31 G N 0.034 108.868 108.800 0.057 0.000 2.559 31 G HA2 -0.169 3.783 3.960 -0.013 0.000 0.216 31 G HA3 -0.169 3.783 3.960 -0.013 0.000 0.216 31 G C 1.333 176.229 174.900 -0.007 0.000 1.126 31 G CA 0.991 46.063 45.100 -0.046 0.000 0.778 31 G HN 0.459 nan 8.290 nan 0.000 0.543 32 V N -3.944 116.014 119.914 0.074 0.000 3.319 32 V HA 0.545 4.657 4.120 -0.013 0.000 0.317 32 V C -0.240 175.824 176.094 -0.051 0.000 1.411 32 V CA -1.094 61.249 62.300 0.072 0.000 1.112 32 V CB -0.965 30.786 31.823 -0.121 0.000 1.031 32 V HN 0.130 nan 8.190 nan 0.000 0.448 33 Y N -0.035 120.452 120.300 0.312 0.000 2.446 33 Y HA 0.682 5.219 4.550 -0.021 0.000 0.345 33 Y C 0.834 176.958 175.900 0.373 0.000 0.984 33 Y CA -0.629 57.646 58.100 0.292 0.000 1.058 33 Y CB 2.146 40.698 38.460 0.153 0.000 1.220 33 Y HN 0.001 nan 8.280 nan 0.000 0.455 34 S N 1.685 117.715 115.700 0.550 0.000 2.564 34 S HA 0.342 4.804 4.470 -0.013 0.000 0.278 34 S C -0.518 174.234 174.600 0.253 0.000 1.333 34 S CA -0.664 57.745 58.200 0.348 0.000 1.048 34 S CB 0.505 63.786 63.200 0.135 0.000 0.900 34 S HN 0.354 nan 8.310 nan 0.000 0.505 35 V N 4.627 124.634 119.914 0.156 0.000 2.350 35 V HA 0.321 4.433 4.120 -0.013 0.000 0.276 35 V C -0.956 175.128 176.094 -0.017 0.000 1.028 35 V CA -0.637 61.712 62.300 0.082 0.000 0.860 35 V CB 0.087 31.985 31.823 0.126 0.000 0.990 35 V HN 0.725 nan 8.190 nan 0.000 0.453 36 Y N 2.971 123.224 120.300 -0.078 0.000 2.334 36 Y HA 0.547 5.070 4.550 -0.046 0.000 0.328 36 Y C -0.253 175.447 175.900 -0.334 0.000 1.130 36 Y CA -0.493 57.590 58.100 -0.029 0.000 1.163 36 Y CB 1.394 39.944 38.460 0.150 0.000 1.207 36 Y HN 0.604 nan 8.280 nan 0.000 0.471 37 W N 2.620 123.847 121.300 -0.121 0.000 2.819 37 W HA 0.605 5.257 4.660 -0.013 0.000 0.337 37 W C -1.620 174.702 176.519 -0.329 0.000 1.077 37 W CA -0.819 56.475 57.345 -0.085 0.000 1.226 37 W CB 1.338 30.784 29.460 -0.024 0.000 1.419 37 W HN 0.324 nan 8.180 nan 0.000 0.502 38 Y N 1.172 121.768 120.300 0.493 0.000 2.492 38 Y HA 0.332 4.870 4.550 -0.021 0.000 0.346 38 Y C -0.107 175.950 175.900 0.261 0.000 0.997 38 Y CA -1.325 57.002 58.100 0.378 0.000 1.025 38 Y CB 2.224 40.970 38.460 0.477 0.000 1.263 38 Y HN 0.299 nan 8.280 nan 0.000 0.454 39 Q N 2.625 122.542 119.800 0.195 0.000 2.245 39 Q HA 0.463 4.795 4.340 -0.013 0.000 0.256 39 Q C -1.415 174.571 176.000 -0.023 0.000 0.942 39 Q CA -0.802 54.888 55.803 -0.189 0.000 0.896 39 Q CB 1.824 30.406 28.738 -0.260 0.000 1.272 39 Q HN 0.800 nan 8.270 nan 0.000 0.442 40 Q N 3.153 122.886 119.800 -0.111 0.000 2.285 40 Q HA 0.400 4.732 4.340 -0.013 0.000 0.269 40 Q C -1.476 174.506 176.000 -0.029 0.000 1.030 40 Q CA -0.574 55.245 55.803 0.026 0.000 0.788 40 Q CB 1.620 30.470 28.738 0.186 0.000 1.266 40 Q HN 0.612 nan 8.270 nan 0.000 0.438 41 R N 3.403 123.910 120.500 0.011 0.000 2.604 41 R HA 0.497 4.829 4.340 -0.013 0.000 0.287 41 R C -2.466 173.903 176.300 0.114 0.000 0.970 41 R CA -2.057 54.051 56.100 0.014 0.000 0.946 41 R CB 1.165 31.421 30.300 -0.073 0.000 1.127 41 R HN 0.457 nan 8.270 nan 0.000 0.473 42 P HA -0.037 nan 4.420 nan 0.000 0.262 42 P C 0.490 177.893 177.300 0.172 0.000 1.182 42 P CA 0.916 64.080 63.100 0.107 0.000 0.761 42 P CB 0.441 32.184 31.700 0.072 0.000 0.795 43 G N 1.209 110.058 108.800 0.081 0.000 2.155 43 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.257 43 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.257 43 G C -0.097 174.664 174.900 -0.232 0.000 0.983 43 G CA 0.042 45.119 45.100 -0.039 0.000 0.676 43 G HN 0.679 nan 8.290 nan 0.000 0.528 44 H N -0.020 119.055 119.070 0.009 0.000 2.865 44 H HA 0.605 5.153 4.556 -0.014 0.000 0.372 44 H C -2.171 173.166 175.328 0.014 0.000 1.173 44 H CA -1.272 54.784 56.048 0.012 0.000 1.147 44 H CB 2.029 31.801 29.762 0.017 0.000 1.805 44 H HN 0.136 nan 8.280 nan 0.000 0.553 45 P HA 0.146 nan 4.420 nan 0.000 0.274 45 P C -2.562 174.805 177.300 0.113 0.000 1.246 45 P CA -1.432 61.713 63.100 0.075 0.000 0.795 45 P CB -0.049 31.686 31.700 0.059 0.000 1.006 46 P HA 0.176 nan 4.420 nan 0.000 0.269 46 P C -0.166 177.285 177.300 0.251 0.000 1.215 46 P CA 0.242 63.450 63.100 0.180 0.000 0.780 46 P CB 0.434 32.188 31.700 0.091 0.000 0.898 47 R N 3.217 123.906 120.500 0.315 0.000 2.439 47 R HA 0.337 4.669 4.340 -0.013 0.000 0.310 47 R C -0.951 175.590 176.300 0.402 0.000 0.955 47 R CA -0.880 55.396 56.100 0.294 0.000 0.853 47 R CB 0.409 30.786 30.300 0.127 0.000 1.171 47 R HN 0.396 nan 8.270 nan 0.000 0.449 48 F N 5.807 125.935 119.950 0.297 0.000 2.571 48 F HA 0.012 4.540 4.527 0.002 0.000 0.384 48 F C 0.307 176.108 175.800 0.001 0.000 1.058 48 F CA 0.258 58.318 58.000 0.100 0.000 1.200 48 F CB 0.647 39.733 39.000 0.142 0.000 1.077 48 F HN 0.596 nan 8.300 nan 0.000 0.558 49 L N 5.620 126.443 121.223 -0.667 0.000 2.189 49 L HA 0.203 4.535 4.340 -0.013 0.000 0.199 49 L C -0.554 175.822 176.870 -0.823 0.000 1.074 49 L CA 0.138 54.621 54.840 -0.594 0.000 0.783 49 L CB -0.231 41.644 42.059 -0.305 0.000 0.955 49 L HN 0.671 nan 8.230 nan 0.000 0.460 50 L N -3.712 116.885 121.223 -1.045 0.000 2.866 50 L HA 0.474 4.806 4.340 -0.013 0.000 0.262 50 L C -0.855 175.845 176.870 -0.284 0.000 0.986 50 L CA -0.780 53.692 54.840 -0.613 0.000 0.925 50 L CB 1.648 43.614 42.059 -0.155 0.000 1.484 50 L HN -0.103 nan 8.230 nan 0.000 0.414 51 R N 1.239 121.767 120.500 0.046 0.000 2.437 51 R HA 0.572 4.904 4.340 -0.013 0.000 0.310 51 R C -2.119 174.234 176.300 0.088 0.000 0.955 51 R CA -0.600 55.483 56.100 -0.029 0.000 0.851 51 R CB 1.365 31.572 30.300 -0.155 0.000 1.161 51 R HN 0.875 nan 8.270 nan 0.000 0.446 52 Y N 5.232 125.539 120.300 0.012 0.000 2.326 52 Y HA 0.209 4.754 4.550 -0.008 0.000 0.331 52 Y C -0.705 175.267 175.900 0.119 0.000 0.962 52 Y CA -0.722 57.430 58.100 0.086 0.000 1.167 52 Y CB 1.151 39.687 38.460 0.126 0.000 1.148 52 Y HN 0.726 nan 8.280 nan 0.000 0.463 53 F N 3.022 122.718 119.950 -0.423 0.000 2.419 53 F HA 0.308 4.841 4.527 0.011 0.000 0.283 53 F C 0.446 175.952 175.800 -0.491 0.000 1.044 53 F CA 0.970 58.796 58.000 -0.290 0.000 1.376 53 F CB 0.318 39.215 39.000 -0.172 0.000 1.131 53 F HN 0.430 nan 8.300 nan 0.000 0.585 54 S N -1.188 114.075 115.700 -0.729 0.000 2.643 54 S HA 0.234 4.696 4.470 -0.013 0.000 0.270 54 S C 0.074 174.372 174.600 -0.503 0.000 1.166 54 S CA -0.612 57.254 58.200 -0.556 0.000 0.815 54 S CB 1.195 64.321 63.200 -0.123 0.000 1.139 54 S HN 0.239 nan 8.310 nan 0.000 0.472 55 Q N 0.782 120.542 119.800 -0.066 0.000 2.234 55 Q HA -0.046 4.286 4.340 -0.013 0.000 0.206 55 Q C 1.456 177.466 176.000 0.018 0.000 0.980 55 Q CA 1.649 57.497 55.803 0.074 0.000 0.869 55 Q CB -0.276 28.530 28.738 0.115 0.000 0.912 55 Q HN 0.844 nan 8.270 nan 0.000 0.436 56 S N -1.019 114.677 115.700 -0.005 0.000 2.568 56 S HA 0.113 4.575 4.470 -0.013 0.000 0.232 56 S C -0.196 174.403 174.600 -0.001 0.000 0.975 56 S CA -0.414 57.791 58.200 0.009 0.000 0.949 56 S CB 0.622 63.836 63.200 0.023 0.000 0.829 56 S HN 0.093 nan 8.310 nan 0.000 0.479 57 D N 1.851 122.233 120.400 -0.030 0.000 2.381 57 D HA 0.324 4.956 4.640 -0.013 0.000 0.245 57 D C -0.853 175.402 176.300 -0.076 0.000 1.297 57 D CA -0.181 53.809 54.000 -0.017 0.000 0.931 57 D CB 0.614 41.443 40.800 0.048 0.000 1.334 57 D HN 0.565 nan 8.370 nan 0.000 0.535 58 K N -0.051 120.321 120.400 -0.048 0.000 2.575 58 K HA 0.770 5.083 4.320 -0.013 0.000 0.279 58 K C -1.494 175.137 176.600 0.051 0.000 0.969 58 K CA -0.892 55.385 56.287 -0.017 0.000 0.868 58 K CB 1.524 34.029 32.500 0.008 0.000 1.457 58 K HN -0.018 nan 8.250 nan 0.000 0.426 59 S N 0.957 116.717 115.700 0.101 0.000 2.672 59 S HA 0.176 4.638 4.470 -0.013 0.000 0.291 59 S C -1.403 173.299 174.600 0.170 0.000 1.145 59 S CA -0.613 57.674 58.200 0.146 0.000 1.013 59 S CB 1.679 64.990 63.200 0.185 0.000 1.017 59 S HN 0.604 nan 8.310 nan 0.000 0.487 60 Q N 1.825 121.702 119.800 0.128 0.000 2.261 60 Q HA 0.588 4.920 4.340 -0.013 0.000 0.252 60 Q C 0.483 176.565 176.000 0.137 0.000 0.915 60 Q CA -0.063 55.783 55.803 0.072 0.000 0.915 60 Q CB 0.805 29.579 28.738 0.060 0.000 1.204 60 Q HN 0.830 nan 8.270 nan 0.000 0.421 61 G N 4.029 112.839 108.800 0.018 0.000 2.594 61 G HA2 0.306 4.258 3.960 -0.013 0.000 0.243 61 G HA3 0.306 4.258 3.960 -0.013 0.000 0.243 61 G C -2.330 172.652 174.900 0.137 0.000 1.229 61 G CA -1.109 44.111 45.100 0.201 0.000 0.843 61 G HN 0.588 nan 8.290 nan 0.000 0.578 62 P HA 0.099 nan 4.420 nan 0.000 0.263 62 P C 0.048 177.385 177.300 0.061 0.000 1.195 62 P CA 0.392 63.554 63.100 0.104 0.000 0.762 62 P CB 0.495 32.259 31.700 0.107 0.000 0.799 63 Q N -1.224 118.602 119.800 0.044 0.000 2.416 63 Q HA -0.160 4.172 4.340 -0.013 0.000 0.235 63 Q C -0.472 175.531 176.000 0.004 0.000 0.773 63 Q CA 0.362 56.181 55.803 0.028 0.000 1.286 63 Q CB -2.135 26.621 28.738 0.030 0.000 1.556 63 Q HN 0.276 nan 8.270 nan 0.000 0.650 64 V N 2.737 122.638 119.914 -0.020 0.000 2.408 64 V HA 0.252 4.364 4.120 -0.013 0.000 0.267 64 V C -1.251 174.860 176.094 0.029 0.000 1.047 64 V CA -1.089 61.159 62.300 -0.086 0.000 0.937 64 V CB 0.502 32.203 31.823 -0.203 0.000 0.999 64 V HN 0.059 nan 8.190 nan 0.000 0.472 65 P HA 0.206 nan 4.420 nan 0.000 0.272 65 P C -2.307 175.103 177.300 0.183 0.000 1.230 65 P CA -1.642 61.549 63.100 0.153 0.000 0.788 65 P CB 0.392 32.197 31.700 0.176 0.000 0.949 66 P HA -0.055 nan 4.420 nan 0.000 0.230 66 P C 1.286 178.608 177.300 0.037 0.000 1.158 66 P CA 0.969 64.111 63.100 0.070 0.000 0.769 66 P CB -0.219 31.504 31.700 0.038 0.000 0.807 67 R N -0.955 119.554 120.500 0.014 0.000 2.241 67 R HA -0.042 4.290 4.340 -0.013 0.000 0.224 67 R C 0.020 176.159 176.300 -0.270 0.000 1.101 67 R CA 0.606 56.629 56.100 -0.128 0.000 0.995 67 R CB -1.066 29.126 30.300 -0.180 0.000 0.870 67 R HN 0.098 nan 8.270 nan 0.000 0.463 68 F N 2.307 122.201 119.950 -0.094 0.000 2.404 68 F HA 0.259 4.779 4.527 -0.012 0.000 0.358 68 F C 0.272 175.986 175.800 -0.144 0.000 1.120 68 F CA -0.356 57.562 58.000 -0.138 0.000 1.144 68 F CB 1.496 40.431 39.000 -0.109 0.000 1.133 68 F HN 0.065 nan 8.300 nan 0.000 0.495 69 S N 1.581 117.237 115.700 -0.074 0.000 2.540 69 S HA 0.864 5.327 4.470 -0.013 0.000 0.275 69 S C -0.469 174.006 174.600 -0.207 0.000 1.123 69 S CA -0.926 57.218 58.200 -0.092 0.000 0.907 69 S CB 1.593 64.742 63.200 -0.086 0.000 1.081 69 S HN 0.798 nan 8.310 nan 0.000 0.476 70 G N 0.798 109.481 108.800 -0.195 0.000 2.437 70 G HA2 0.711 4.663 3.960 -0.013 0.000 0.319 70 G HA3 0.711 4.663 3.960 -0.013 0.000 0.319 70 G C -0.367 173.983 174.900 -0.918 0.000 1.158 70 G CA -0.341 44.495 45.100 -0.441 0.000 0.899 70 G HN 1.616 nan 8.290 nan 0.000 0.502 71 S N -0.354 114.800 115.700 -0.910 0.000 2.672 71 S HA 0.762 5.224 4.470 -0.013 0.000 0.271 71 S C -1.081 173.340 174.600 -0.298 0.000 1.171 71 S CA -1.089 56.645 58.200 -0.777 0.000 0.817 71 S CB 2.137 65.197 63.200 -0.234 0.000 1.150 71 S HN 0.648 nan 8.310 nan 0.000 0.478 72 K N -0.271 120.131 120.400 0.004 0.000 2.512 72 K HA 0.554 4.866 4.320 -0.013 0.000 0.263 72 K C -2.115 174.564 176.600 0.132 0.000 0.966 72 K CA -0.685 55.636 56.287 0.056 0.000 0.851 72 K CB 1.869 34.426 32.500 0.095 0.000 1.395 72 K HN 0.650 nan 8.250 nan 0.000 0.440 73 D N 2.217 122.638 120.400 0.035 0.000 2.446 73 D HA 0.151 4.783 4.640 -0.013 0.000 0.251 73 D C 0.581 176.890 176.300 0.016 0.000 1.137 73 D CA -0.378 53.677 54.000 0.093 0.000 0.890 73 D CB 1.468 42.383 40.800 0.192 0.000 1.071 73 D HN 0.199 nan 8.370 nan 0.000 0.528 74 V N 3.441 123.369 119.914 0.022 0.000 2.343 74 V HA -0.196 3.916 4.120 -0.013 0.000 0.247 74 V C 2.536 178.639 176.094 0.015 0.000 1.051 74 V CA 2.094 64.399 62.300 0.008 0.000 1.036 74 V CB -0.611 31.212 31.823 -0.001 0.000 0.654 74 V HN 0.658 nan 8.190 nan 0.000 0.451 75 A N -0.054 122.779 122.820 0.023 0.000 2.024 75 A HA -0.203 4.109 4.320 -0.013 0.000 0.220 75 A C 2.248 179.844 177.584 0.021 0.000 1.164 75 A CA 1.594 53.645 52.037 0.023 0.000 0.643 75 A CB -0.401 18.614 19.000 0.025 0.000 0.806 75 A HN 0.560 nan 8.150 nan 0.000 0.451 76 R N -1.556 118.957 120.500 0.021 0.000 2.359 76 R HA 0.093 4.425 4.340 -0.013 0.000 0.231 76 R C -0.101 176.196 176.300 -0.005 0.000 0.913 76 R CA 0.172 56.281 56.100 0.015 0.000 1.075 76 R CB 0.005 30.325 30.300 0.033 0.000 1.087 76 R HN 0.435 nan 8.270 nan 0.000 0.515 77 N N 1.833 120.530 118.700 -0.005 0.000 2.740 77 N HA -0.174 4.558 4.740 -0.013 0.000 0.248 77 N C -1.197 174.282 175.510 -0.051 0.000 1.062 77 N CA 0.899 53.945 53.050 -0.007 0.000 0.704 77 N CB -0.514 37.983 38.487 0.017 0.000 0.968 77 N HN 0.295 nan 8.380 nan 0.000 0.547 78 R N -0.632 119.794 120.500 -0.124 0.000 2.637 78 R HA 0.720 5.052 4.340 -0.013 0.000 0.291 78 R C 0.543 176.618 176.300 -0.376 0.000 0.963 78 R CA -0.563 55.370 56.100 -0.279 0.000 0.901 78 R CB 1.674 31.710 30.300 -0.440 0.000 1.160 78 R HN 0.131 nan 8.270 nan 0.000 0.457 79 G N 1.713 110.341 108.800 -0.287 0.000 2.416 79 G HA2 0.561 4.513 3.960 -0.013 0.000 0.329 79 G HA3 0.561 4.513 3.960 -0.013 0.000 0.329 79 G C -1.323 173.535 174.900 -0.071 0.000 1.173 79 G CA -0.397 44.634 45.100 -0.115 0.000 0.929 79 G HN 0.424 nan 8.290 nan 0.000 0.475 80 Y N 0.101 120.511 120.300 0.184 0.000 2.485 80 Y HA 0.556 5.099 4.550 -0.012 0.000 0.345 80 Y C -0.273 175.432 175.900 -0.324 0.000 0.998 80 Y CA -1.103 56.999 58.100 0.004 0.000 1.059 80 Y CB 2.819 41.202 38.460 -0.127 0.000 1.234 80 Y HN 0.489 nan 8.280 nan 0.000 0.461 81 L N 2.263 123.116 121.223 -0.616 0.000 2.319 81 L HA 0.603 4.935 4.340 -0.013 0.000 0.281 81 L C -0.905 175.624 176.870 -0.569 0.000 1.005 81 L CA -0.152 54.085 54.840 -1.005 0.000 0.828 81 L CB 1.353 42.232 42.059 -1.966 0.000 1.227 81 L HN 0.505 nan 8.230 nan 0.000 0.415 82 S N 6.005 121.451 115.700 -0.423 0.000 2.489 82 S HA 0.715 5.177 4.470 -0.013 0.000 0.291 82 S C -0.355 174.007 174.600 -0.397 0.000 1.151 82 S CA -0.364 57.620 58.200 -0.360 0.000 1.082 82 S CB 1.001 64.027 63.200 -0.289 0.000 1.019 82 S HN 0.527 nan 8.310 nan 0.000 0.492 83 I N 2.838 123.148 120.570 -0.433 0.000 2.448 83 I HA 0.275 4.437 4.170 -0.013 0.000 0.281 83 I C 0.161 176.027 176.117 -0.418 0.000 1.027 83 I CA -0.440 60.515 61.300 -0.575 0.000 1.111 83 I CB 1.642 39.229 38.000 -0.689 0.000 1.236 83 I HN 0.604 nan 8.210 nan 0.000 0.452 84 S N 3.094 118.573 115.700 -0.369 0.000 2.646 84 S HA 0.496 4.958 4.470 -0.013 0.000 0.276 84 S C 0.131 174.592 174.600 -0.231 0.000 1.222 84 S CA -0.450 57.599 58.200 -0.251 0.000 1.014 84 S CB 1.321 64.406 63.200 -0.192 0.000 0.991 84 S HN 0.700 nan 8.310 nan 0.000 0.533 85 E N -0.284 119.818 120.200 -0.163 0.000 2.320 85 E HA -0.161 4.181 4.350 -0.013 0.000 0.234 85 E C -0.699 175.824 176.600 -0.130 0.000 1.183 85 E CA 0.337 56.663 56.400 -0.124 0.000 0.713 85 E CB -1.967 27.672 29.700 -0.102 0.000 1.226 85 E HN 0.599 nan 8.360 nan 0.000 0.382 86 L N 1.044 122.181 121.223 -0.142 0.000 2.593 86 L HA -0.095 4.237 4.340 -0.013 0.000 0.287 86 L C 1.058 177.887 176.870 -0.069 0.000 1.243 86 L CA 1.197 55.961 54.840 -0.126 0.000 0.890 86 L CB 0.162 42.152 42.059 -0.115 0.000 1.134 86 L HN 0.270 nan 8.230 nan 0.000 0.502 87 Q N 4.479 124.255 119.800 -0.039 0.000 2.351 87 Q HA 0.300 4.632 4.340 -0.013 0.000 0.273 87 Q C -1.776 174.234 176.000 0.016 0.000 1.077 87 Q CA -1.869 53.931 55.803 -0.005 0.000 0.843 87 Q CB 1.777 30.524 28.738 0.015 0.000 1.367 87 Q HN 0.295 nan 8.270 nan 0.000 0.449 88 P HA -0.204 nan 4.420 nan 0.000 0.218 88 P C 0.527 177.851 177.300 0.040 0.000 1.148 88 P CA 1.313 64.427 63.100 0.023 0.000 0.822 88 P CB 0.341 32.051 31.700 0.016 0.000 0.784 89 E N -0.504 119.725 120.200 0.048 0.000 2.418 89 E HA -0.107 4.235 4.350 -0.013 0.000 0.197 89 E C 0.975 177.638 176.600 0.104 0.000 1.026 89 E CA 0.727 57.162 56.400 0.058 0.000 0.862 89 E CB -0.647 29.082 29.700 0.048 0.000 0.799 89 E HN 0.399 nan 8.360 nan 0.000 0.518 90 D N 0.884 121.368 120.400 0.141 0.000 2.363 90 D HA -0.087 4.545 4.640 -0.013 0.000 0.220 90 D C 0.619 177.080 176.300 0.269 0.000 0.994 90 D CA 0.282 54.434 54.000 0.255 0.000 0.890 90 D CB -0.107 40.808 40.800 0.192 0.000 0.906 90 D HN 0.283 nan 8.370 nan 0.000 0.530 91 E N 0.659 120.949 120.200 0.150 0.000 2.328 91 E HA 0.306 4.648 4.350 -0.013 0.000 0.265 91 E C -0.589 176.073 176.600 0.103 0.000 1.057 91 E CA -0.264 56.213 56.400 0.128 0.000 0.916 91 E CB 0.284 30.026 29.700 0.069 0.000 0.993 91 E HN 0.122 nan 8.360 nan 0.000 0.446 92 A N 3.991 126.883 122.820 0.120 0.000 2.452 92 A HA 0.374 4.687 4.320 -0.013 0.000 0.294 92 A C -1.532 176.020 177.584 -0.054 0.000 1.010 92 A CA -0.921 51.098 52.037 -0.029 0.000 0.613 92 A CB 0.596 19.476 19.000 -0.199 0.000 1.363 92 A HN 0.599 nan 8.150 nan 0.000 0.463 93 M N 0.634 120.117 119.600 -0.195 0.000 2.216 93 M HA 0.691 5.163 4.480 -0.013 0.000 0.356 93 M C -1.797 174.219 176.300 -0.474 0.000 1.205 93 M CA -0.052 55.095 55.300 -0.256 0.000 1.122 93 M CB 0.071 32.490 32.600 -0.302 0.000 1.571 93 M HN 0.466 nan 8.290 nan 0.000 0.464 94 Y N 4.648 124.846 120.300 -0.169 0.000 2.328 94 Y HA 0.479 5.020 4.550 -0.015 0.000 0.336 94 Y C -1.422 174.470 175.900 -0.013 0.000 0.960 94 Y CA -0.284 57.843 58.100 0.046 0.000 1.134 94 Y CB 1.128 39.708 38.460 0.200 0.000 1.166 94 Y HN 0.577 nan 8.280 nan 0.000 0.464 95 Y N 2.322 122.897 120.300 0.459 0.000 2.377 95 Y HA 0.505 5.047 4.550 -0.013 0.000 0.339 95 Y C 0.400 176.401 175.900 0.168 0.000 1.011 95 Y CA -1.162 57.142 58.100 0.339 0.000 1.093 95 Y CB 1.204 39.926 38.460 0.437 0.000 1.201 95 Y HN 0.719 nan 8.280 nan 0.000 0.455 96 c N 1.002 119.537 118.600 -0.109 0.000 2.335 96 c HA 1.003 5.565 4.570 -0.013 0.000 0.363 96 c C 0.036 173.890 174.090 -0.393 0.000 1.198 96 c CA -0.652 55.266 56.329 -0.686 0.000 2.279 96 c CB 0.387 42.149 42.510 -1.247 0.000 2.334 96 c HN 0.995 nan 8.230 nan 0.000 0.559 97 A N 2.567 125.090 122.820 -0.497 0.000 2.594 97 A HA 0.870 5.182 4.320 -0.013 0.000 0.295 97 A C -0.958 176.369 177.584 -0.428 0.000 1.071 97 A CA -0.564 51.052 52.037 -0.702 0.000 0.685 97 A CB 1.273 19.354 19.000 -1.531 0.000 1.285 97 A HN 0.984 nan 8.150 nan 0.000 0.405 98 M N 0.678 120.021 119.600 -0.428 0.000 2.550 98 M HA 0.676 5.148 4.480 -0.013 0.000 0.292 98 M C 0.076 176.292 176.300 -0.140 0.000 1.221 98 M CA 0.251 55.445 55.300 -0.177 0.000 0.873 98 M CB 2.618 35.036 32.600 -0.303 0.000 1.727 98 M HN 2.116 nan 8.290 nan 0.000 0.459 99 G N 1.342 110.201 108.800 0.098 0.000 2.650 99 G HA2 0.308 4.260 3.960 -0.013 0.000 0.686 99 G HA3 0.308 4.260 3.960 -0.013 0.000 0.686 99 G C -1.658 173.339 174.900 0.162 0.000 1.205 99 G CA -0.483 44.706 45.100 0.149 0.000 0.781 99 G HN 1.160 nan 8.290 nan 0.000 0.648 100 A N 1.977 124.860 122.820 0.105 0.000 2.398 100 A HA 0.920 5.233 4.320 -0.013 0.000 0.301 100 A C 0.018 177.588 177.584 -0.023 0.000 1.041 100 A CA -0.541 51.493 52.037 -0.004 0.000 0.711 100 A CB 1.301 20.340 19.000 0.066 0.000 1.240 100 A HN 1.536 nan 8.150 nan 0.000 0.420 101 R N 1.983 122.431 120.500 -0.086 0.000 2.460 101 R HA 0.796 5.128 4.340 -0.013 0.000 0.303 101 R C 0.428 176.701 176.300 -0.046 0.000 0.968 101 R CA 0.125 56.188 56.100 -0.062 0.000 0.889 101 R CB 0.618 30.864 30.300 -0.090 0.000 1.123 101 R HN 1.451 nan 8.270 nan 0.000 0.455 102 S N 0.440 116.125 115.700 -0.024 0.000 4.083 102 S HA -0.236 4.226 4.470 -0.013 0.000 0.252 102 S C 0.162 174.763 174.600 0.001 0.000 1.833 102 S CA 2.002 60.198 58.200 -0.006 0.000 4.169 102 S CB -1.467 61.736 63.200 0.005 0.000 0.304 102 S HN 1.209 nan 8.310 nan 0.000 0.456 103 T N 0.425 114.983 114.554 0.007 0.000 2.775 103 T HA 0.514 4.856 4.350 -0.013 0.000 0.320 103 T C -2.277 172.463 174.700 0.066 0.000 1.597 103 T CA 0.236 62.351 62.100 0.025 0.000 1.022 103 T CB 1.625 70.501 68.868 0.013 0.000 1.485 103 T HN 0.672 nan 8.240 nan 0.000 0.494 104 H N 1.425 120.444 119.070 -0.086 0.000 3.275 104 H HA 0.490 5.045 4.556 -0.003 0.000 0.326 104 H C -1.455 173.803 175.328 -0.117 0.000 1.096 104 H CA -0.391 55.551 56.048 -0.175 0.000 1.579 104 H CB 1.378 31.028 29.762 -0.187 0.000 1.834 104 H HN 0.465 nan 8.280 nan 0.000 0.510 105 V N 6.404 126.192 119.914 -0.209 0.000 2.432 105 V HA 0.297 4.409 4.120 -0.013 0.000 0.275 105 V C -0.825 175.100 176.094 -0.282 0.000 1.043 105 V CA -0.080 62.135 62.300 -0.143 0.000 0.925 105 V CB 0.281 32.024 31.823 -0.134 0.000 0.985 105 V HN 0.435 nan 8.190 nan 0.000 0.466 106 F N 4.802 124.616 119.950 -0.227 0.000 2.399 106 F HA 0.676 5.198 4.527 -0.008 0.000 0.334 106 F C 1.168 176.894 175.800 -0.124 0.000 1.097 106 F CA 0.123 57.995 58.000 -0.213 0.000 1.076 106 F CB 1.311 40.138 39.000 -0.288 0.000 1.162 106 F HN 0.646 nan 8.300 nan 0.000 0.495 107 G N 0.352 109.194 108.800 0.071 0.000 2.684 107 G HA2 0.257 4.209 3.960 -0.013 0.000 0.255 107 G HA3 0.257 4.209 3.960 -0.013 0.000 0.255 107 G C 0.682 175.703 174.900 0.201 0.000 1.219 107 G CA -0.081 45.066 45.100 0.078 0.000 0.901 107 G HN 0.743 nan 8.290 nan 0.000 0.548 108 S N -0.985 114.789 115.700 0.122 0.000 2.522 108 S HA 0.368 4.830 4.470 -0.013 0.000 0.227 108 S C 1.251 175.997 174.600 0.243 0.000 0.986 108 S CA 0.562 58.854 58.200 0.152 0.000 0.929 108 S CB -0.485 62.741 63.200 0.045 0.000 0.769 108 S HN 2.345 nan 8.310 nan 0.000 0.529 109 G N 0.049 108.970 108.800 0.202 0.000 2.785 109 G HA2 -0.023 3.929 3.960 -0.013 0.000 0.686 109 G HA3 -0.023 3.929 3.960 -0.013 0.000 0.686 109 G C -0.633 174.240 174.900 -0.045 0.000 1.155 109 G CA -0.591 44.473 45.100 -0.059 0.000 0.760 109 G HN 0.334 nan 8.290 nan 0.000 0.624 110 T N 2.293 116.846 114.554 -0.002 0.000 2.758 110 T HA 0.495 4.837 4.350 -0.013 0.000 0.285 110 T C 0.369 175.110 174.700 0.069 0.000 0.981 110 T CA -0.233 61.901 62.100 0.057 0.000 0.965 110 T CB 1.548 70.492 68.868 0.127 0.000 0.927 110 T HN 0.786 nan 8.240 nan 0.000 0.448 111 Q N 3.322 123.146 119.800 0.040 0.000 2.296 111 Q HA 0.382 4.714 4.340 -0.013 0.000 0.263 111 Q C -1.003 175.051 176.000 0.089 0.000 1.026 111 Q CA -0.471 55.366 55.803 0.056 0.000 0.912 111 Q CB 0.242 28.997 28.738 0.029 0.000 1.198 111 Q HN 0.540 nan 8.270 nan 0.000 0.407 112 L N 4.191 125.506 121.223 0.154 0.000 2.275 112 L HA 0.551 4.883 4.340 -0.013 0.000 0.288 112 L C -0.827 176.096 176.870 0.088 0.000 1.046 112 L CA 0.311 55.220 54.840 0.115 0.000 0.805 112 L CB 1.697 43.840 42.059 0.139 0.000 1.193 112 L HN 0.623 nan 8.230 nan 0.000 0.426 113 T N 4.734 119.314 114.554 0.044 0.000 2.771 113 T HA 0.511 4.853 4.350 -0.013 0.000 0.281 113 T C -0.537 174.173 174.700 0.017 0.000 0.982 113 T CA -0.368 61.751 62.100 0.033 0.000 0.978 113 T CB 1.314 70.195 68.868 0.022 0.000 0.930 113 T HN 0.361 nan 8.240 nan 0.000 0.447 114 V N 5.587 125.513 119.914 0.020 0.000 2.333 114 V HA 0.356 4.468 4.120 -0.013 0.000 0.274 114 V C 0.084 176.179 176.094 0.001 0.000 1.028 114 V CA -0.756 61.547 62.300 0.004 0.000 0.851 114 V CB 0.631 32.459 31.823 0.009 0.000 1.000 114 V HN 0.720 nan 8.190 nan 0.000 0.456 115 L N 3.542 124.760 121.223 -0.008 0.000 2.350 115 L HA 0.329 4.661 4.340 -0.013 0.000 0.275 115 L C 1.595 178.459 176.870 -0.009 0.000 1.099 115 L CA -0.015 54.821 54.840 -0.007 0.000 0.808 115 L CB 1.255 43.308 42.059 -0.010 0.000 1.149 115 L HN 0.612 nan 8.230 nan 0.000 0.442 116 S N 1.507 117.204 115.700 -0.006 0.000 2.399 116 S HA 0.003 4.465 4.470 -0.013 0.000 0.231 116 S C 0.568 175.162 174.600 -0.010 0.000 1.022 116 S CA 1.192 59.388 58.200 -0.006 0.000 0.983 116 S CB -0.049 63.149 63.200 -0.003 0.000 0.803 116 S HN 0.735 nan 8.310 nan 0.000 0.480 117 A N 0.172 122.985 122.820 -0.010 0.000 2.427 117 A HA 0.789 5.101 4.320 -0.013 0.000 0.298 117 A C -0.109 177.467 177.584 -0.014 0.000 1.036 117 A CA -0.476 51.554 52.037 -0.013 0.000 0.701 117 A CB 1.005 19.999 19.000 -0.010 0.000 1.250 117 A HN 0.350 nan 8.150 nan 0.000 0.412 118 A N 0.000 122.809 122.820 -0.018 0.000 2.254 118 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 118 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 118 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486