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 1gy5_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKANE NPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.421 176.600 -0.299 0.000 0.988 4 K CA 0.000 56.168 56.287 -0.198 0.000 0.838 4 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 5 P HA -0.022 nan 4.420 nan 0.000 0.269 5 P C 0.655 177.580 177.300 -0.624 0.000 1.217 5 P CA -0.449 62.256 63.100 -0.659 0.000 0.783 5 P CB 0.695 31.586 31.700 -1.348 0.000 0.898 6 I N 1.333 121.686 120.570 -0.362 0.000 2.286 6 I HA -0.185 3.991 4.170 0.010 0.000 0.248 6 I C 1.966 177.957 176.117 -0.209 0.000 1.115 6 I CA 1.593 62.774 61.300 -0.198 0.000 1.392 6 I CB -0.847 37.142 38.000 -0.018 0.000 1.065 6 I HN 0.553 nan 8.210 nan 0.000 0.418 7 W N 1.851 123.098 121.300 -0.088 0.000 2.374 7 W HA -0.184 4.478 4.660 0.004 0.000 0.288 7 W C 2.058 178.446 176.519 -0.218 0.000 1.218 7 W CA 1.284 58.531 57.345 -0.164 0.000 1.245 7 W CB -1.149 28.260 29.460 -0.086 0.000 1.126 7 W HN 0.208 nan 8.180 nan 0.000 0.545 8 E N 1.048 120.734 120.200 -0.858 0.000 2.031 8 E HA -0.266 4.090 4.350 0.010 0.000 0.193 8 E C 2.211 178.559 176.600 -0.419 0.000 0.994 8 E CA 2.458 58.519 56.400 -0.565 0.000 0.800 8 E CB -0.683 28.641 29.700 -0.626 0.000 0.752 8 E HN 0.546 nan 8.360 nan 0.000 0.447 9 Q N -0.235 119.351 119.800 -0.358 0.000 2.084 9 Q HA -0.142 4.204 4.340 0.010 0.000 0.202 9 Q C 2.170 178.015 176.000 -0.258 0.000 0.978 9 Q CA 1.434 57.089 55.803 -0.248 0.000 0.844 9 Q CB -0.137 28.487 28.738 -0.190 0.000 0.898 9 Q HN 0.398 nan 8.270 nan 0.000 0.426 10 I N 0.355 120.737 120.570 -0.314 0.000 2.163 10 I HA -0.157 4.019 4.170 0.010 0.000 0.240 10 I C 2.381 178.264 176.117 -0.390 0.000 1.081 10 I CA 1.631 62.690 61.300 -0.402 0.000 1.353 10 I CB -1.838 35.750 38.000 -0.687 0.000 1.054 10 I HN 0.240 nan 8.210 nan 0.000 0.407 11 G N 1.533 110.042 108.800 -0.484 0.000 2.545 11 G HA2 -0.309 3.657 3.960 0.010 0.000 0.217 11 G HA3 -0.309 3.657 3.960 0.010 0.000 0.217 11 G C 1.813 176.441 174.900 -0.454 0.000 1.218 11 G CA 1.926 46.672 45.100 -0.591 0.000 0.787 11 G HN 0.526 nan 8.290 nan 0.000 0.571 12 S N 0.173 115.532 115.700 -0.568 0.000 2.399 12 S HA -0.140 4.336 4.470 0.010 0.000 0.231 12 S C 2.402 176.992 174.600 -0.016 0.000 1.022 12 S CA 1.858 60.018 58.200 -0.066 0.000 0.983 12 S CB -0.533 62.672 63.200 0.009 0.000 0.803 12 S HN 0.384 nan 8.310 nan 0.000 0.480 13 S N 0.804 116.456 115.700 -0.080 0.000 2.368 13 S HA -0.064 4.413 4.470 0.010 0.000 0.224 13 S C 1.507 176.108 174.600 0.001 0.000 1.029 13 S CA 1.031 59.208 58.200 -0.037 0.000 0.988 13 S CB -0.744 62.413 63.200 -0.072 0.000 0.838 13 S HN 0.606 nan 8.310 nan 0.000 0.462 14 F N 1.519 121.381 119.950 -0.146 0.000 2.134 14 F HA -0.006 4.525 4.527 0.007 0.000 0.299 14 F C 1.710 177.436 175.800 -0.124 0.000 1.097 14 F CA 1.259 59.183 58.000 -0.128 0.000 1.264 14 F CB -0.445 38.418 39.000 -0.227 0.000 1.001 14 F HN 0.212 nan 8.300 nan 0.000 0.479 15 I N 0.891 121.420 120.570 -0.068 0.000 2.226 15 I HA -0.312 3.864 4.170 0.010 0.000 0.245 15 I C 2.635 178.770 176.117 0.029 0.000 1.100 15 I CA 1.803 63.048 61.300 -0.092 0.000 1.374 15 I CB -1.055 37.106 38.000 0.268 0.000 1.057 15 I HN 0.362 nan 8.210 nan 0.000 0.413 16 Q N -0.363 119.487 119.800 0.083 0.000 2.079 16 Q HA -0.279 4.067 4.340 0.010 0.000 0.200 16 Q C 2.423 178.451 176.000 0.046 0.000 0.974 16 Q CA 1.640 57.517 55.803 0.124 0.000 0.840 16 Q CB -0.373 28.420 28.738 0.093 0.000 0.898 16 Q HN 0.645 nan 8.270 nan 0.000 0.430 17 H N -0.729 118.247 119.070 -0.156 0.000 2.423 17 H HA -0.167 4.394 4.556 0.009 0.000 0.297 17 H C 1.701 176.842 175.328 -0.312 0.000 1.075 17 H CA 1.483 57.405 56.048 -0.209 0.000 1.342 17 H CB -0.022 29.604 29.762 -0.227 0.000 1.395 17 H HN 0.445 nan 8.280 nan 0.000 0.530 18 Y N 0.604 120.460 120.300 -0.740 0.000 2.263 18 Y HA -0.210 4.349 4.550 0.015 0.000 0.292 18 Y C 1.536 177.090 175.900 -0.576 0.000 1.130 18 Y CA 1.375 58.963 58.100 -0.853 0.000 1.179 18 Y CB -0.534 37.172 38.460 -1.258 0.000 0.998 18 Y HN 0.096 nan 8.280 nan 0.000 0.532 19 Y N 0.465 120.726 120.300 -0.066 0.000 2.395 19 Y HA -0.106 4.448 4.550 0.007 0.000 0.293 19 Y C 2.470 178.300 175.900 -0.116 0.000 1.123 19 Y CA 1.279 59.320 58.100 -0.100 0.000 1.227 19 Y CB -0.552 37.919 38.460 0.018 0.000 1.012 19 Y HN 0.217 nan 8.280 nan 0.000 0.552 20 Q N -0.883 118.900 119.800 -0.029 0.000 2.119 20 Q HA -0.154 4.192 4.340 0.010 0.000 0.201 20 Q C 2.008 177.929 176.000 -0.132 0.000 0.972 20 Q CA 1.080 56.855 55.803 -0.047 0.000 0.847 20 Q CB -0.248 28.455 28.738 -0.058 0.000 0.903 20 Q HN 0.347 nan 8.270 nan 0.000 0.433 21 L N -0.411 120.631 121.223 -0.301 0.000 2.072 21 L HA -0.112 4.235 4.340 0.010 0.000 0.205 21 L C 1.963 178.683 176.870 -0.250 0.000 1.079 21 L CA 1.498 56.141 54.840 -0.329 0.000 0.752 21 L CB -0.612 41.140 42.059 -0.512 0.000 0.906 21 L HN 0.147 nan 8.230 nan 0.000 0.436 22 F N 0.484 120.164 119.950 -0.450 0.000 2.171 22 F HA -0.214 4.322 4.527 0.015 0.000 0.300 22 F C 1.952 177.685 175.800 -0.110 0.000 1.090 22 F CA 1.650 59.444 58.000 -0.343 0.000 1.293 22 F CB -0.145 38.552 39.000 -0.506 0.000 1.013 22 F HN 0.216 nan 8.300 nan 0.000 0.486 23 D N -1.033 119.492 120.400 0.209 0.000 2.348 23 D HA -0.005 4.641 4.640 0.010 0.000 0.211 23 D C 1.276 177.620 176.300 0.073 0.000 0.998 23 D CA 0.564 54.683 54.000 0.199 0.000 0.873 23 D CB -0.108 40.813 40.800 0.202 0.000 0.925 23 D HN 0.375 nan 8.370 nan 0.000 0.524 24 N N 0.351 119.052 118.700 0.002 0.000 2.266 24 N HA -0.007 4.740 4.740 0.010 0.000 0.217 24 N C -0.525 174.950 175.510 -0.058 0.000 1.211 24 N CA 0.272 53.309 53.050 -0.022 0.000 0.881 24 N CB 1.583 40.059 38.487 -0.020 0.000 1.153 24 N HN 0.161 nan 8.380 nan 0.000 0.489 25 D N -0.098 120.240 120.400 -0.103 0.000 3.117 25 D HA 0.117 4.763 4.640 0.010 0.000 0.241 25 D C 0.374 176.565 176.300 -0.183 0.000 1.385 25 D CA -0.323 53.604 54.000 -0.122 0.000 0.855 25 D CB -0.026 40.718 40.800 -0.094 0.000 1.498 25 D HN -0.171 nan 8.370 nan 0.000 0.584 26 R N 0.176 120.529 120.500 -0.244 0.000 2.127 26 R HA -0.114 4.232 4.340 0.010 0.000 0.238 26 R C 2.035 178.177 176.300 -0.263 0.000 1.134 26 R CA 2.113 57.999 56.100 -0.357 0.000 0.975 26 R CB -0.272 29.724 30.300 -0.507 0.000 0.865 26 R HN 0.542 nan 8.270 nan 0.000 0.447 27 T N -1.344 113.095 114.554 -0.192 0.000 3.025 27 T HA -0.086 4.270 4.350 0.010 0.000 0.270 27 T C 1.493 176.131 174.700 -0.104 0.000 1.126 27 T CA 0.790 62.805 62.100 -0.141 0.000 1.105 27 T CB 0.084 68.885 68.868 -0.111 0.000 0.884 27 T HN 0.069 nan 8.240 nan 0.000 0.522 28 Q N -0.241 119.491 119.800 -0.114 0.000 2.280 28 Q HA 0.327 4.674 4.340 0.010 0.000 0.201 28 Q C 1.589 177.541 176.000 -0.078 0.000 0.890 28 Q CA -0.046 55.709 55.803 -0.080 0.000 0.947 28 Q CB 0.170 28.860 28.738 -0.080 0.000 1.081 28 Q HN 0.405 nan 8.270 nan 0.000 0.502 29 L N 0.021 121.185 121.223 -0.099 0.000 2.156 29 L HA 0.028 4.375 4.340 0.010 0.000 0.208 29 L C 2.112 179.050 176.870 0.113 0.000 1.095 29 L CA 1.509 56.317 54.840 -0.054 0.000 0.770 29 L CB -0.954 41.064 42.059 -0.068 0.000 0.914 29 L HN 0.244 nan 8.230 nan 0.000 0.439 30 G N -0.929 107.948 108.800 0.130 0.000 2.475 30 G HA2 -0.316 3.650 3.960 0.010 0.000 0.220 30 G HA3 -0.316 3.650 3.960 0.010 0.000 0.220 30 G C 1.599 176.610 174.900 0.186 0.000 1.125 30 G CA 0.805 46.035 45.100 0.217 0.000 0.755 30 G HN 0.524 nan 8.290 nan 0.000 0.565 31 A N 0.805 123.681 122.820 0.094 0.000 2.178 31 A HA 0.103 4.429 4.320 0.010 0.000 0.218 31 A C 2.235 179.865 177.584 0.077 0.000 1.157 31 A CA 1.258 53.342 52.037 0.078 0.000 0.689 31 A CB -0.395 18.640 19.000 0.059 0.000 0.787 31 A HN 0.864 nan 8.150 nan 0.000 0.465 32 I N -5.431 115.152 120.570 0.021 0.000 3.883 32 I HA 0.319 4.495 4.170 0.010 0.000 0.326 32 I C -0.128 175.912 176.117 -0.128 0.000 1.283 32 I CA -0.460 60.828 61.300 -0.021 0.000 1.161 32 I CB 0.019 38.007 38.000 -0.020 0.000 1.012 32 I HN 0.082 nan 8.210 nan 0.000 0.421 33 Y N 2.299 122.702 120.300 0.171 0.000 2.528 33 Y HA 0.716 5.271 4.550 0.008 0.000 0.335 33 Y C 0.327 176.287 175.900 0.100 0.000 1.093 33 Y CA -1.420 56.767 58.100 0.146 0.000 1.134 33 Y CB 1.411 39.954 38.460 0.138 0.000 1.253 33 Y HN 0.009 nan 8.280 nan 0.000 0.478 34 I N -2.543 118.192 120.570 0.274 0.000 3.445 34 I HA 0.548 4.724 4.170 0.010 0.000 0.303 34 I C 0.027 176.226 176.117 0.136 0.000 1.129 34 I CA -0.917 60.478 61.300 0.159 0.000 0.989 34 I CB 1.718 39.787 38.000 0.114 0.000 1.314 34 I HN 0.331 nan 8.210 nan 0.000 0.488 35 D N 1.288 121.743 120.400 0.091 0.000 2.219 35 D HA -0.029 4.617 4.640 0.010 0.000 0.205 35 D C 1.712 178.055 176.300 0.071 0.000 0.970 35 D CA 1.618 55.660 54.000 0.070 0.000 0.851 35 D CB 0.088 40.917 40.800 0.050 0.000 0.943 35 D HN 0.662 nan 8.370 nan 0.000 0.488 36 A N 0.212 123.079 122.820 0.078 0.000 2.307 36 A HA 0.157 4.483 4.320 0.010 0.000 0.218 36 A C 0.956 178.600 177.584 0.099 0.000 1.228 36 A CA -0.141 51.941 52.037 0.075 0.000 0.857 36 A CB 0.112 19.150 19.000 0.063 0.000 0.897 36 A HN -0.051 nan 8.150 nan 0.000 0.495 37 S N -0.317 115.461 115.700 0.131 0.000 2.564 37 S HA 0.340 4.816 4.470 0.010 0.000 0.278 37 S C -0.134 174.542 174.600 0.126 0.000 1.333 37 S CA -0.103 58.205 58.200 0.180 0.000 1.048 37 S CB 0.482 63.869 63.200 0.312 0.000 0.900 37 S HN 0.451 nan 8.310 nan 0.000 0.505 38 C N 3.617 123.003 119.300 0.144 0.000 2.455 38 C HA 0.721 5.187 4.460 0.010 0.000 0.320 38 C C -0.364 174.716 174.990 0.151 0.000 1.226 38 C CA -0.772 58.319 59.018 0.122 0.000 1.569 38 C CB 0.625 28.428 27.740 0.106 0.000 2.200 38 C HN 0.784 nan 8.230 nan 0.000 0.491 39 L N 3.174 124.497 121.223 0.166 0.000 2.381 39 L HA 0.672 5.018 4.340 0.010 0.000 0.274 39 L C -0.289 176.772 176.870 0.317 0.000 0.988 39 L CA 0.362 55.346 54.840 0.240 0.000 0.824 39 L CB 1.852 44.032 42.059 0.201 0.000 1.263 39 L HN 0.728 nan 8.230 nan 0.000 0.410 40 T N 5.064 119.792 114.554 0.290 0.000 2.893 40 T HA 0.238 4.594 4.350 0.010 0.000 0.324 40 T C -1.214 173.702 174.700 0.360 0.000 1.082 40 T CA -0.072 62.185 62.100 0.263 0.000 0.983 40 T CB 0.349 69.299 68.868 0.137 0.000 1.005 40 T HN 0.559 nan 8.240 nan 0.000 0.475 41 W N 3.678 125.160 121.300 0.303 0.000 2.291 41 W HA 0.245 4.917 4.660 0.019 0.000 0.312 41 W C 0.013 176.703 176.519 0.286 0.000 1.061 41 W CA -0.744 56.798 57.345 0.330 0.000 1.296 41 W CB 0.122 29.770 29.460 0.314 0.000 1.223 41 W HN 0.886 nan 8.180 nan 0.000 0.421 42 E N 3.411 123.610 120.200 -0.002 0.000 2.494 42 E HA -0.267 4.089 4.350 0.010 0.000 0.249 42 E C 1.080 177.740 176.600 0.100 0.000 1.184 42 E CA 1.034 57.439 56.400 0.007 0.000 0.727 42 E CB -1.198 28.559 29.700 0.095 0.000 1.281 42 E HN 0.962 nan 8.360 nan 0.000 0.405 43 G N -0.624 108.235 108.800 0.097 0.000 2.284 43 G HA2 -0.309 3.658 3.960 0.010 0.000 0.216 43 G HA3 -0.309 3.658 3.960 0.010 0.000 0.216 43 G C 0.089 175.033 174.900 0.074 0.000 1.009 43 G CA 0.094 45.240 45.100 0.077 0.000 0.625 43 G HN 0.274 nan 8.290 nan 0.000 0.501 44 Q N 1.127 121.006 119.800 0.133 0.000 2.286 44 Q HA 0.512 4.859 4.340 0.010 0.000 0.257 44 Q C -0.319 175.607 176.000 -0.124 0.000 0.941 44 Q CA -0.147 55.648 55.803 -0.013 0.000 0.912 44 Q CB 1.105 29.877 28.738 0.056 0.000 1.192 44 Q HN 0.264 nan 8.270 nan 0.000 0.410 45 Q N 2.263 121.877 119.800 -0.310 0.000 2.256 45 Q HA 0.413 4.759 4.340 0.010 0.000 0.254 45 Q C -1.181 174.468 176.000 -0.585 0.000 0.916 45 Q CA 0.035 55.686 55.803 -0.253 0.000 0.932 45 Q CB 0.894 29.555 28.738 -0.128 0.000 1.207 45 Q HN 0.471 nan 8.270 nan 0.000 0.426 46 F N 1.189 121.165 119.950 0.044 0.000 2.547 46 F HA 0.352 4.884 4.527 0.008 0.000 0.316 46 F C 0.179 175.980 175.800 0.001 0.000 1.121 46 F CA -0.733 57.273 58.000 0.010 0.000 0.911 46 F CB 1.825 40.816 39.000 -0.014 0.000 1.179 46 F HN 0.185 nan 8.300 nan 0.000 0.443 47 Q N 2.166 122.049 119.800 0.138 0.000 2.321 47 Q HA 0.669 5.015 4.340 0.010 0.000 0.270 47 Q C -0.310 175.731 176.000 0.069 0.000 1.032 47 Q CA -0.992 54.862 55.803 0.086 0.000 0.784 47 Q CB 2.587 31.356 28.738 0.052 0.000 1.264 47 Q HN 0.998 nan 8.270 nan 0.000 0.448 48 G N 1.695 110.527 108.800 0.053 0.000 2.674 48 G HA2 -0.206 3.760 3.960 0.010 0.000 0.686 48 G HA3 -0.206 3.760 3.960 0.010 0.000 0.686 48 G C 0.050 174.954 174.900 0.008 0.000 1.195 48 G CA -0.205 44.919 45.100 0.040 0.000 0.776 48 G HN 0.647 nan 8.290 nan 0.000 0.654 49 K N 0.684 121.100 120.400 0.026 0.000 2.032 49 K HA -0.027 4.300 4.320 0.010 0.000 0.209 49 K C 2.927 179.513 176.600 -0.023 0.000 1.048 49 K CA 2.614 58.911 56.287 0.017 0.000 0.927 49 K CB -0.340 32.207 32.500 0.079 0.000 0.712 49 K HN 1.155 nan 8.250 nan 0.000 0.441 50 A N 0.957 123.772 122.820 -0.007 0.000 1.883 50 A HA -0.163 4.163 4.320 0.010 0.000 0.217 50 A C 2.355 179.912 177.584 -0.046 0.000 1.186 50 A CA 2.200 54.224 52.037 -0.022 0.000 0.624 50 A CB -0.983 18.013 19.000 -0.005 0.000 0.822 50 A HN 0.533 nan 8.150 nan 0.000 0.444 51 A N -0.466 122.344 122.820 -0.018 0.000 1.930 51 A HA 0.000 4.326 4.320 0.010 0.000 0.217 51 A C 2.128 179.637 177.584 -0.126 0.000 1.175 51 A CA 1.392 53.431 52.037 0.003 0.000 0.627 51 A CB -0.538 18.541 19.000 0.131 0.000 0.815 51 A HN 0.508 nan 8.150 nan 0.000 0.443 52 I N -0.488 119.988 120.570 -0.156 0.000 2.202 52 I HA -0.193 3.983 4.170 0.010 0.000 0.242 52 I C 2.317 178.229 176.117 -0.343 0.000 1.091 52 I CA 1.104 62.215 61.300 -0.315 0.000 1.368 52 I CB -0.348 37.380 38.000 -0.454 0.000 1.058 52 I HN 0.138 nan 8.210 nan 0.000 0.410 53 V N 0.821 120.599 119.914 -0.228 0.000 2.407 53 V HA -0.304 3.823 4.120 0.010 0.000 0.248 53 V C 2.478 178.429 176.094 -0.238 0.000 1.055 53 V CA 2.104 64.294 62.300 -0.183 0.000 1.049 53 V CB -0.721 31.046 31.823 -0.094 0.000 0.662 53 V HN 0.505 nan 8.190 nan 0.000 0.455 54 E N 0.458 120.521 120.200 -0.228 0.000 2.077 54 E HA -0.314 4.042 4.350 0.010 0.000 0.193 54 E C 2.211 178.600 176.600 -0.352 0.000 0.989 54 E CA 1.684 57.944 56.400 -0.232 0.000 0.800 54 E CB -0.023 29.581 29.700 -0.161 0.000 0.746 54 E HN 0.483 nan 8.360 nan 0.000 0.452 55 K N 0.868 120.951 120.400 -0.529 0.000 2.001 55 K HA -0.105 4.221 4.320 0.010 0.000 0.208 55 K C 2.141 178.324 176.600 -0.695 0.000 1.048 55 K CA 1.407 57.237 56.287 -0.762 0.000 0.932 55 K CB -0.544 31.117 32.500 -1.398 0.000 0.715 55 K HN 0.192 nan 8.250 nan 0.000 0.437 56 L N 0.420 121.263 121.223 -0.633 0.000 2.083 56 L HA -0.162 4.184 4.340 0.010 0.000 0.209 56 L C 2.329 178.844 176.870 -0.591 0.000 1.083 56 L CA 1.505 55.958 54.840 -0.646 0.000 0.752 56 L CB -0.500 41.275 42.059 -0.474 0.000 0.899 56 L HN 0.165 nan 8.230 nan 0.000 0.433 57 S N -0.369 115.066 115.700 -0.442 0.000 2.402 57 S HA -0.132 4.344 4.470 0.010 0.000 0.229 57 S C 2.081 176.478 174.600 -0.338 0.000 1.021 57 S CA 1.395 59.382 58.200 -0.354 0.000 0.974 57 S CB -0.177 62.870 63.200 -0.256 0.000 0.800 57 S HN 0.612 nan 8.310 nan 0.000 0.484 58 S N 1.060 116.545 115.700 -0.357 0.000 2.561 58 S HA 0.157 4.633 4.470 0.010 0.000 0.225 58 S C 0.526 174.908 174.600 -0.363 0.000 0.977 58 S CA -0.106 57.912 58.200 -0.304 0.000 0.926 58 S CB -0.669 62.372 63.200 -0.265 0.000 0.769 58 S HN 0.334 nan 8.310 nan 0.000 0.533 59 L N 2.939 123.841 121.223 -0.536 0.000 2.490 59 L HA 0.204 4.550 4.340 0.010 0.000 0.274 59 L C -1.499 175.059 176.870 -0.520 0.000 1.201 59 L CA -1.349 53.052 54.840 -0.732 0.000 0.869 59 L CB 0.081 41.370 42.059 -1.282 0.000 1.123 59 L HN 0.119 nan 8.230 nan 0.000 0.484 60 P HA -0.020 nan 4.420 nan 0.000 0.246 60 P C -0.255 177.151 177.300 0.177 0.000 1.686 60 P CA 0.253 63.313 63.100 -0.066 0.000 0.867 60 P CB -0.517 31.186 31.700 0.004 0.000 1.733 61 F N 0.840 120.787 119.950 -0.005 0.000 2.515 61 F HA 0.186 4.718 4.527 0.009 0.000 0.353 61 F C 1.853 177.658 175.800 0.008 0.000 1.213 61 F CA -0.857 57.164 58.000 0.034 0.000 1.194 61 F CB 0.474 39.531 39.000 0.095 0.000 1.488 61 F HN 0.024 nan 8.300 nan 0.000 0.619 62 Q N 2.044 121.956 119.800 0.188 0.000 1.965 62 Q HA -0.135 4.211 4.340 0.010 0.000 0.200 62 Q C 1.006 177.055 176.000 0.081 0.000 0.981 62 Q CA 1.168 57.028 55.803 0.095 0.000 0.834 62 Q CB 0.123 28.901 28.738 0.066 0.000 0.900 62 Q HN 0.409 nan 8.270 nan 0.000 0.426 63 K N 0.716 121.158 120.400 0.069 0.000 2.753 63 K HA 0.338 4.664 4.320 0.010 0.000 0.185 63 K C -1.550 175.060 176.600 0.016 0.000 1.071 63 K CA -0.153 56.160 56.287 0.043 0.000 0.999 63 K CB 0.425 32.941 32.500 0.026 0.000 1.244 63 K HN 0.100 nan 8.250 nan 0.000 0.594 64 I N 1.569 122.151 120.570 0.020 0.000 2.577 64 I HA 0.307 4.483 4.170 0.010 0.000 0.305 64 I C -1.176 174.938 176.117 -0.004 0.000 0.986 64 I CA -0.515 60.735 61.300 -0.084 0.000 1.189 64 I CB 1.633 39.457 38.000 -0.293 0.000 1.355 64 I HN 0.615 nan 8.210 nan 0.000 0.476 65 Q N 4.655 124.409 119.800 -0.077 0.000 2.289 65 Q HA 0.377 4.723 4.340 0.010 0.000 0.270 65 Q C -1.891 174.057 176.000 -0.086 0.000 1.038 65 Q CA -0.743 55.067 55.803 0.012 0.000 0.812 65 Q CB 1.657 30.400 28.738 0.009 0.000 1.300 65 Q HN 0.711 nan 8.270 nan 0.000 0.427 66 H N 0.685 119.732 119.070 -0.040 0.000 2.458 66 H HA 0.471 5.032 4.556 0.008 0.000 0.330 66 H C -0.812 174.491 175.328 -0.042 0.000 1.111 66 H CA -0.200 55.803 56.048 -0.075 0.000 1.245 66 H CB 1.889 31.511 29.762 -0.233 0.000 1.456 66 H HN 0.529 nan 8.280 nan 0.000 0.488 67 S N 3.673 119.428 115.700 0.091 0.000 2.596 67 S HA 0.381 4.857 4.470 0.010 0.000 0.318 67 S C -0.522 174.086 174.600 0.014 0.000 1.097 67 S CA -1.011 57.214 58.200 0.041 0.000 1.080 67 S CB 0.511 63.725 63.200 0.023 0.000 0.991 67 S HN 0.379 nan 8.310 nan 0.000 0.471 68 I N 4.112 124.671 120.570 -0.019 0.000 2.436 68 I HA 0.147 4.324 4.170 0.010 0.000 0.289 68 I C 1.373 177.452 176.117 -0.063 0.000 1.083 68 I CA 0.092 61.358 61.300 -0.056 0.000 1.372 68 I CB -0.130 37.866 38.000 -0.007 0.000 1.408 68 I HN 0.737 nan 8.210 nan 0.000 0.516 69 T N 5.005 119.481 114.554 -0.129 0.000 2.814 69 T HA 0.248 4.605 4.350 0.010 0.000 0.254 69 T C 0.714 175.362 174.700 -0.087 0.000 1.037 69 T CA 0.922 62.959 62.100 -0.105 0.000 1.143 69 T CB 0.332 69.111 68.868 -0.149 0.000 0.866 69 T HN 0.769 nan 8.240 nan 0.000 0.431 70 A N 1.038 123.776 122.820 -0.136 0.000 2.594 70 A HA 0.695 5.021 4.320 0.010 0.000 0.295 70 A C -1.795 175.723 177.584 -0.110 0.000 1.071 70 A CA -0.974 51.004 52.037 -0.100 0.000 0.685 70 A CB 1.373 20.314 19.000 -0.098 0.000 1.285 70 A HN 0.336 nan 8.150 nan 0.000 0.405 71 Q N 1.113 120.863 119.800 -0.083 0.000 2.284 71 Q HA 0.651 4.997 4.340 0.010 0.000 0.269 71 Q C -2.002 173.847 176.000 -0.252 0.000 1.026 71 Q CA -0.860 54.860 55.803 -0.139 0.000 0.831 71 Q CB 2.470 31.183 28.738 -0.041 0.000 1.322 71 Q HN 0.517 nan 8.270 nan 0.000 0.419 72 D N 1.902 122.098 120.400 -0.339 0.000 2.498 72 D HA 0.454 5.100 4.640 0.010 0.000 0.247 72 D C -0.768 175.283 176.300 -0.415 0.000 1.070 72 D CA -0.368 53.471 54.000 -0.269 0.000 0.842 72 D CB 1.506 42.248 40.800 -0.097 0.000 1.361 72 D HN 0.470 nan 8.370 nan 0.000 0.484 73 H N 0.827 119.996 119.070 0.165 0.000 2.747 73 H HA 0.498 5.069 4.556 0.024 0.000 0.371 73 H C -0.394 175.071 175.328 0.228 0.000 1.161 73 H CA -0.448 55.731 56.048 0.219 0.000 1.167 73 H CB 2.385 32.324 29.762 0.293 0.000 1.732 73 H HN 0.295 nan 8.280 nan 0.000 0.544 74 Q N 1.380 121.278 119.800 0.163 0.000 2.391 74 Q HA 0.323 4.670 4.340 0.010 0.000 0.279 74 Q C -2.882 172.864 176.000 -0.424 0.000 1.028 74 Q CA -1.896 53.769 55.803 -0.229 0.000 0.836 74 Q CB 4.007 32.662 28.738 -0.138 0.000 1.414 74 Q HN 0.376 nan 8.270 nan 0.000 0.397 75 P HA 0.179 nan 4.420 nan 0.000 0.287 75 P C -0.920 176.215 177.300 -0.275 0.000 1.270 75 P CA -0.297 62.501 63.100 -0.505 0.000 0.844 75 P CB 1.592 32.844 31.700 -0.746 0.000 1.068 76 T N -2.092 112.387 114.554 -0.126 0.000 2.950 76 T HA 0.462 4.819 4.350 0.010 0.000 0.288 76 T C -1.957 172.713 174.700 -0.051 0.000 1.035 76 T CA -2.209 59.846 62.100 -0.076 0.000 1.028 76 T CB 0.780 69.634 68.868 -0.023 0.000 1.109 76 T HN 0.056 nan 8.240 nan 0.000 0.514 77 P HA -0.068 nan 4.420 nan 0.000 0.216 77 P C 0.783 178.080 177.300 -0.005 0.000 1.153 77 P CA 1.042 64.128 63.100 -0.024 0.000 0.858 77 P CB 0.026 31.714 31.700 -0.019 0.000 0.789 78 D N -1.324 119.079 120.400 0.005 0.000 2.324 78 D HA 0.059 4.705 4.640 0.010 0.000 0.235 78 D C 0.051 176.372 176.300 0.037 0.000 1.095 78 D CA 0.412 54.423 54.000 0.017 0.000 0.871 78 D CB -0.213 40.598 40.800 0.018 0.000 0.906 78 D HN -0.022 nan 8.370 nan 0.000 0.522 79 S N -0.571 115.156 115.700 0.046 0.000 3.672 79 S HA -0.168 4.309 4.470 0.010 0.000 0.319 79 S C 0.434 175.144 174.600 0.183 0.000 1.151 79 S CA 0.122 58.381 58.200 0.099 0.000 0.911 79 S CB -2.072 61.183 63.200 0.093 0.000 0.939 79 S HN 0.398 nan 8.310 nan 0.000 0.524 80 C N 0.860 120.244 119.300 0.140 0.000 2.328 80 C HA 0.787 5.253 4.460 0.010 0.000 0.378 80 C C 0.787 175.853 174.990 0.127 0.000 1.249 80 C CA -0.728 58.409 59.018 0.199 0.000 2.204 80 C CB 0.545 28.356 27.740 0.119 0.000 2.218 80 C HN 0.628 nan 8.230 nan 0.000 0.564 81 I N 1.692 122.315 120.570 0.089 0.000 2.465 81 I HA 0.459 4.635 4.170 0.010 0.000 0.291 81 I C -0.656 175.475 176.117 0.024 0.000 1.014 81 I CA -0.233 61.063 61.300 -0.006 0.000 1.093 81 I CB 1.411 39.319 38.000 -0.154 0.000 1.267 81 I HN 0.504 nan 8.210 nan 0.000 0.431 82 I N 5.336 125.936 120.570 0.050 0.000 2.362 82 I HA 0.422 4.598 4.170 0.010 0.000 0.289 82 I C -0.562 175.649 176.117 0.158 0.000 0.994 82 I CA 0.398 61.749 61.300 0.085 0.000 1.158 82 I CB 1.090 39.116 38.000 0.044 0.000 1.315 82 I HN 0.475 nan 8.210 nan 0.000 0.451 83 S N 8.123 123.957 115.700 0.223 0.000 2.503 83 S HA 0.664 5.140 4.470 0.010 0.000 0.301 83 S C -0.704 174.009 174.600 0.188 0.000 1.087 83 S CA -0.654 57.712 58.200 0.277 0.000 1.042 83 S CB 1.728 65.235 63.200 0.511 0.000 1.043 83 S HN 0.709 nan 8.310 nan 0.000 0.489 84 M N 3.486 123.115 119.600 0.048 0.000 2.259 84 M HA 0.600 5.086 4.480 0.010 0.000 0.304 84 M C -1.877 174.420 176.300 -0.004 0.000 1.019 84 M CA -0.415 54.901 55.300 0.026 0.000 0.922 84 M CB 1.190 33.774 32.600 -0.027 0.000 1.600 84 M HN 0.441 nan 8.290 nan 0.000 0.433 85 V N 4.865 124.809 119.914 0.050 0.000 2.715 85 V HA 0.762 4.888 4.120 0.010 0.000 0.310 85 V C -0.883 175.069 176.094 -0.238 0.000 1.054 85 V CA -0.744 61.562 62.300 0.009 0.000 0.928 85 V CB 2.115 34.118 31.823 0.300 0.000 1.007 85 V HN 0.676 nan 8.190 nan 0.000 0.437 86 V N 2.248 121.911 119.914 -0.419 0.000 2.709 86 V HA 1.024 5.150 4.120 0.010 0.000 0.308 86 V C 0.356 176.023 176.094 -0.712 0.000 1.062 86 V CA 0.429 62.291 62.300 -0.728 0.000 0.901 86 V CB 1.642 32.914 31.823 -0.918 0.000 1.003 86 V HN 1.207 nan 8.190 nan 0.000 0.425 87 G N 3.709 111.926 108.800 -0.972 0.000 2.341 87 G HA2 0.491 4.457 3.960 0.010 0.000 0.299 87 G HA3 0.491 4.457 3.960 0.010 0.000 0.299 87 G C -2.003 172.652 174.900 -0.407 0.000 1.274 87 G CA -0.579 44.164 45.100 -0.595 0.000 0.853 87 G HN 0.521 nan 8.290 nan 0.000 0.493 88 Q N -1.039 118.759 119.800 -0.004 0.000 2.416 88 Q HA 0.730 5.077 4.340 0.010 0.000 0.279 88 Q C -1.192 174.926 176.000 0.196 0.000 1.101 88 Q CA -0.936 54.948 55.803 0.134 0.000 0.830 88 Q CB 2.821 31.579 28.738 0.034 0.000 1.402 88 Q HN 0.739 nan 8.270 nan 0.000 0.445 89 L N -1.752 119.500 121.223 0.049 0.000 2.455 89 L HA 0.696 5.042 4.340 0.010 0.000 0.264 89 L C -1.218 175.539 176.870 -0.188 0.000 0.968 89 L CA -0.660 54.032 54.840 -0.247 0.000 0.827 89 L CB 1.860 43.562 42.059 -0.594 0.000 1.317 89 L HN 0.466 nan 8.230 nan 0.000 0.407 90 K N 2.412 122.687 120.400 -0.207 0.000 2.376 90 K HA 0.930 5.256 4.320 0.010 0.000 0.257 90 K C -1.412 175.085 176.600 -0.171 0.000 0.939 90 K CA -0.513 55.693 56.287 -0.135 0.000 0.809 90 K CB 1.878 34.333 32.500 -0.074 0.000 1.121 90 K HN 1.059 nan 8.250 nan 0.000 0.425 91 A N 4.418 127.153 122.820 -0.141 0.000 2.343 91 A HA 0.458 4.784 4.320 0.010 0.000 0.308 91 A C -0.139 177.424 177.584 -0.034 0.000 1.092 91 A CA -0.658 51.301 52.037 -0.130 0.000 0.751 91 A CB 0.619 19.501 19.000 -0.197 0.000 1.203 91 A HN 1.067 nan 8.150 nan 0.000 0.452 92 N N 0.629 119.325 118.700 -0.007 0.000 1.156 92 N HA -0.236 4.510 4.740 0.010 0.000 0.125 92 N C 0.812 176.326 175.510 0.007 0.000 0.726 92 N CA 1.505 54.564 53.050 0.015 0.000 0.887 92 N CB -0.457 38.053 38.487 0.038 0.000 1.163 92 N HN 0.826 nan 8.380 nan 0.000 0.564 93 E N 2.248 122.457 120.200 0.015 0.000 2.276 93 E HA 0.094 4.450 4.350 0.010 0.000 0.193 93 E C -0.159 176.447 176.600 0.010 0.000 0.983 93 E CA 0.094 56.500 56.400 0.011 0.000 0.861 93 E CB -0.267 29.442 29.700 0.015 0.000 0.817 93 E HN 0.332 nan 8.360 nan 0.000 0.485 94 N N 3.089 121.799 118.700 0.016 0.000 2.181 94 N HA -0.071 4.675 4.740 0.010 0.000 0.251 94 N C -2.179 173.334 175.510 0.005 0.000 1.234 94 N CA 0.177 53.238 53.050 0.018 0.000 0.835 94 N CB 0.005 38.509 38.487 0.028 0.000 1.082 94 N HN 0.172 nan 8.380 nan 0.000 0.460 95 P HA 0.136 nan 4.420 nan 0.000 0.272 95 P C -0.112 177.186 177.300 -0.003 0.000 1.230 95 P CA -0.368 62.733 63.100 0.002 0.000 0.788 95 P CB 0.556 32.260 31.700 0.006 0.000 0.949 96 I N 1.683 122.249 120.570 -0.007 0.000 2.815 96 I HA 0.024 4.200 4.170 0.010 0.000 0.291 96 I C 1.123 177.240 176.117 0.001 0.000 1.209 96 I CA 1.248 62.542 61.300 -0.009 0.000 1.431 96 I CB -0.602 37.395 38.000 -0.006 0.000 1.351 96 I HN 0.253 nan 8.210 nan 0.000 0.585 97 M N 3.527 123.132 119.600 0.009 0.000 2.644 97 M HA 0.586 5.072 4.480 0.010 0.000 0.304 97 M C 0.107 176.451 176.300 0.073 0.000 1.215 97 M CA -0.581 54.740 55.300 0.035 0.000 0.871 97 M CB 2.083 34.710 32.600 0.046 0.000 1.740 97 M HN 0.702 nan 8.290 nan 0.000 0.464 98 G N 0.862 109.707 108.800 0.075 0.000 2.491 98 G HA2 0.823 4.789 3.960 0.010 0.000 0.327 98 G HA3 0.823 4.789 3.960 0.010 0.000 0.327 98 G C -1.536 173.449 174.900 0.141 0.000 1.189 98 G CA -0.357 44.790 45.100 0.078 0.000 0.956 98 G HN 0.710 nan 8.290 nan 0.000 0.491 99 F N -0.671 119.219 119.950 -0.099 0.000 2.769 99 F HA 0.551 5.092 4.527 0.023 0.000 0.313 99 F C -1.448 174.229 175.800 -0.206 0.000 1.146 99 F CA -1.318 56.527 58.000 -0.258 0.000 0.934 99 F CB 1.173 39.994 39.000 -0.298 0.000 1.283 99 F HN 0.833 nan 8.300 nan 0.000 0.443 100 H N 1.330 120.218 119.070 -0.303 0.000 2.806 100 H HA 0.658 5.235 4.556 0.035 0.000 0.367 100 H C -2.027 173.246 175.328 -0.093 0.000 1.136 100 H CA -0.785 55.068 56.048 -0.325 0.000 1.178 100 H CB 2.312 31.877 29.762 -0.328 0.000 1.718 100 H HN 0.990 nan 8.280 nan 0.000 0.540 101 Q N 2.855 122.699 119.800 0.073 0.000 2.359 101 Q HA 0.442 4.789 4.340 0.010 0.000 0.274 101 Q C -1.490 174.413 176.000 -0.162 0.000 1.074 101 Q CA -0.984 54.798 55.803 -0.034 0.000 0.810 101 Q CB 2.781 31.614 28.738 0.159 0.000 1.342 101 Q HN 0.653 nan 8.270 nan 0.000 0.427 102 M N 4.098 123.525 119.600 -0.288 0.000 2.321 102 M HA 0.517 5.003 4.480 0.010 0.000 0.315 102 M C -2.091 174.026 176.300 -0.305 0.000 1.052 102 M CA -0.393 54.799 55.300 -0.180 0.000 0.936 102 M CB 0.977 33.554 32.600 -0.038 0.000 1.639 102 M HN 0.704 nan 8.290 nan 0.000 0.433 103 F N 5.167 125.166 119.950 0.082 0.000 2.518 103 F HA 0.551 5.084 4.527 0.009 0.000 0.323 103 F C -0.674 175.127 175.800 0.002 0.000 1.129 103 F CA -0.877 57.150 58.000 0.046 0.000 0.920 103 F CB 1.650 40.674 39.000 0.040 0.000 1.160 103 F HN 0.457 nan 8.300 nan 0.000 0.440 104 L N 5.139 126.469 121.223 0.180 0.000 2.305 104 L HA 0.681 5.027 4.340 0.010 0.000 0.284 104 L C -1.324 175.570 176.870 0.040 0.000 1.013 104 L CA -0.449 54.450 54.840 0.098 0.000 0.819 104 L CB 0.974 43.090 42.059 0.095 0.000 1.227 104 L HN 0.515 nan 8.230 nan 0.000 0.417 105 L N 4.912 126.134 121.223 -0.002 0.000 2.334 105 L HA 0.648 4.994 4.340 0.010 0.000 0.276 105 L C -0.405 176.621 176.870 0.260 0.000 1.014 105 L CA -0.725 54.119 54.840 0.007 0.000 0.815 105 L CB 1.731 43.663 42.059 -0.213 0.000 1.268 105 L HN 0.576 nan 8.230 nan 0.000 0.428 106 K N 1.726 122.300 120.400 0.290 0.000 2.422 106 K HA 0.328 4.654 4.320 0.010 0.000 0.251 106 K C -1.204 175.359 176.600 -0.062 0.000 0.933 106 K CA -0.730 55.673 56.287 0.193 0.000 0.798 106 K CB 2.136 34.680 32.500 0.074 0.000 1.238 106 K HN 0.595 nan 8.250 nan 0.000 0.428 107 N N 4.097 122.472 118.700 -0.541 0.000 2.420 107 N HA 0.310 5.056 4.740 0.010 0.000 0.249 107 N C -1.194 174.068 175.510 -0.412 0.000 1.033 107 N CA -0.330 52.188 53.050 -0.888 0.000 0.944 107 N CB 0.488 38.103 38.487 -1.454 0.000 1.113 107 N HN 0.418 nan 8.380 nan 0.000 0.502 108 I N 2.686 123.090 120.570 -0.277 0.000 2.569 108 I HA 0.243 4.419 4.170 0.010 0.000 0.296 108 I C 0.373 176.409 176.117 -0.136 0.000 1.028 108 I CA -0.962 60.245 61.300 -0.156 0.000 1.082 108 I CB 1.746 39.699 38.000 -0.079 0.000 1.264 108 I HN 0.707 nan 8.210 nan 0.000 0.429 109 N N 3.536 122.173 118.700 -0.104 0.000 2.708 109 N HA -0.252 4.494 4.740 0.010 0.000 0.249 109 N C -0.238 175.209 175.510 -0.105 0.000 1.097 109 N CA 1.348 54.350 53.050 -0.080 0.000 0.710 109 N CB -0.962 37.493 38.487 -0.052 0.000 1.032 109 N HN 0.866 nan 8.380 nan 0.000 0.551 110 D N -3.128 117.178 120.400 -0.158 0.000 2.945 110 D HA -0.165 4.482 4.640 0.010 0.000 0.225 110 D C -0.318 175.852 176.300 -0.216 0.000 1.158 110 D CA 1.473 55.358 54.000 -0.191 0.000 0.805 110 D CB -1.288 39.443 40.800 -0.114 0.000 1.098 110 D HN 0.764 nan 8.370 nan 0.000 0.426 111 A N -0.541 122.130 122.820 -0.247 0.000 2.435 111 A HA 0.647 4.973 4.320 0.010 0.000 0.304 111 A C -1.088 176.347 177.584 -0.248 0.000 1.064 111 A CA -0.809 51.121 52.037 -0.179 0.000 0.727 111 A CB 1.073 20.040 19.000 -0.056 0.000 1.284 111 A HN 0.182 nan 8.150 nan 0.000 0.415 112 W N 2.000 123.297 121.300 -0.006 0.000 2.358 112 W HA 0.470 5.139 4.660 0.014 0.000 0.307 112 W C 0.335 176.841 176.519 -0.022 0.000 1.203 112 W CA -0.063 57.266 57.345 -0.026 0.000 1.279 112 W CB 1.496 30.936 29.460 -0.032 0.000 1.264 112 W HN 0.673 nan 8.180 nan 0.000 0.474 113 V N 1.458 121.468 119.914 0.160 0.000 3.046 113 V HA 0.599 4.725 4.120 0.010 0.000 0.316 113 V C -0.629 175.479 176.094 0.023 0.000 1.104 113 V CA -1.644 60.713 62.300 0.095 0.000 1.006 113 V CB 1.430 33.298 31.823 0.076 0.000 1.058 113 V HN 0.564 nan 8.190 nan 0.000 0.440 114 C N 3.415 122.714 119.300 -0.002 0.000 2.255 114 C HA 0.639 5.105 4.460 0.010 0.000 0.326 114 C C 1.784 176.895 174.990 0.201 0.000 1.258 114 C CA 0.562 59.588 59.018 0.013 0.000 1.676 114 C CB -0.002 27.760 27.740 0.037 0.000 2.314 114 C HN 1.215 nan 8.230 nan 0.000 0.509 115 T N 1.863 116.517 114.554 0.168 0.000 3.044 115 T HA 0.180 4.536 4.350 0.010 0.000 0.255 115 T C 0.455 175.278 174.700 0.204 0.000 1.073 115 T CA 0.486 62.696 62.100 0.183 0.000 1.125 115 T CB -0.133 68.807 68.868 0.121 0.000 0.908 115 T HN 0.757 nan 8.240 nan 0.000 0.480 116 N N 1.462 120.288 118.700 0.210 0.000 2.336 116 N HA 0.406 5.152 4.740 0.010 0.000 0.290 116 N C -2.282 173.367 175.510 0.231 0.000 1.058 116 N CA -0.401 52.766 53.050 0.195 0.000 0.865 116 N CB 2.508 41.072 38.487 0.129 0.000 1.581 116 N HN 0.201 nan 8.380 nan 0.000 0.480 117 D N 2.400 122.934 120.400 0.225 0.000 2.863 117 D HA 0.443 5.089 4.640 0.010 0.000 0.245 117 D C -1.217 175.149 176.300 0.110 0.000 1.211 117 D CA -0.166 53.938 54.000 0.175 0.000 0.888 117 D CB 1.456 42.494 40.800 0.397 0.000 1.483 117 D HN 0.372 nan 8.370 nan 0.000 0.533 118 M N 3.604 123.195 119.600 -0.015 0.000 2.204 118 M HA 0.397 4.883 4.480 0.010 0.000 0.293 118 M C -1.377 174.887 176.300 -0.060 0.000 0.994 118 M CA -0.957 54.349 55.300 0.009 0.000 0.925 118 M CB 2.500 35.099 32.600 -0.002 0.000 1.577 118 M HN 0.341 nan 8.290 nan 0.000 0.439 119 F N 3.201 123.002 119.950 -0.249 0.000 2.540 119 F HA 0.743 5.280 4.527 0.017 0.000 0.317 119 F C -1.098 174.377 175.800 -0.542 0.000 1.104 119 F CA -0.370 57.352 58.000 -0.463 0.000 0.913 119 F CB 1.436 39.992 39.000 -0.739 0.000 1.170 119 F HN 0.504 nan 8.300 nan 0.000 0.450 120 R N 5.836 125.513 120.500 -1.373 0.000 2.584 120 R HA 0.505 4.852 4.340 0.010 0.000 0.276 120 R C -1.432 174.253 176.300 -1.025 0.000 1.046 120 R CA -0.946 54.536 56.100 -1.029 0.000 0.906 120 R CB 2.318 32.182 30.300 -0.728 0.000 1.215 120 R HN 0.685 nan 8.270 nan 0.000 0.449 121 L N 1.507 122.402 121.223 -0.548 0.000 2.472 121 L HA 0.597 4.943 4.340 0.010 0.000 0.260 121 L C 0.207 177.028 176.870 -0.082 0.000 1.209 121 L CA -0.180 54.508 54.840 -0.254 0.000 0.817 121 L CB 0.895 42.919 42.059 -0.057 0.000 1.106 121 L HN 0.691 nan 8.230 nan 0.000 0.479 122 A N 1.403 124.232 122.820 0.015 0.000 2.488 122 A HA 0.579 4.905 4.320 0.010 0.000 0.298 122 A C -0.129 177.484 177.584 0.048 0.000 1.044 122 A CA -0.556 51.534 52.037 0.089 0.000 0.693 122 A CB 1.302 20.403 19.000 0.170 0.000 1.272 122 A HN 0.720 nan 8.150 nan 0.000 0.402 123 L N 1.674 122.901 121.223 0.005 0.000 2.554 123 L HA 0.192 4.538 4.340 0.010 0.000 0.225 123 L C 0.194 176.882 176.870 -0.302 0.000 1.104 123 L CA 0.315 55.065 54.840 -0.149 0.000 0.866 123 L CB -0.119 41.804 42.059 -0.227 0.000 1.047 123 L HN 0.648 nan 8.230 nan 0.000 0.468 124 H N -0.075 119.019 119.070 0.039 0.000 2.533 124 H HA 0.389 4.953 4.556 0.013 0.000 0.343 124 H C -0.084 175.286 175.328 0.069 0.000 1.160 124 H CA 0.080 56.132 56.048 0.007 0.000 1.218 124 H CB 1.202 30.930 29.762 -0.057 0.000 1.566 124 H HN 0.100 nan 8.280 nan 0.000 0.522 125 N N 1.351 120.131 118.700 0.132 0.000 2.604 125 N HA 0.579 5.325 4.740 0.010 0.000 0.297 125 N C -0.915 174.677 175.510 0.137 0.000 1.266 125 N CA -0.331 52.834 53.050 0.193 0.000 0.961 125 N CB 1.275 nan 38.487 nan 0.000 1.166 125 N HN 0.262 nan 8.380 nan 0.000 0.601 126 F N 0.000 119.922 119.950 -0.046 0.000 2.286 126 F HA 0.000 4.491 4.527 -0.061 0.000 0.279 126 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 126 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574