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 3bv9_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YANIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 17 V N 5.768 125.709 119.914 0.046 0.000 2.481 17 V HA 0.449 4.557 4.120 -0.019 0.000 0.286 17 V C 0.760 176.881 176.094 0.045 0.000 1.042 17 V CA -0.317 62.008 62.300 0.043 0.000 0.928 17 V CB 1.358 33.208 31.823 0.045 0.000 0.986 17 V HN 0.854 nan 8.190 nan 0.000 0.462 18 E N 1.522 121.743 120.200 0.035 0.000 2.637 18 E HA -0.179 4.159 4.350 -0.019 0.000 0.265 18 E C 0.489 177.110 176.600 0.034 0.000 1.073 18 E CA 1.040 57.460 56.400 0.033 0.000 0.778 18 E CB -1.178 28.547 29.700 0.041 0.000 1.362 18 E HN 1.005 nan 8.360 nan 0.000 0.413 19 G N -0.257 108.556 108.800 0.021 0.000 2.671 19 G HA2 0.709 4.657 3.960 -0.019 0.000 0.275 19 G HA3 0.709 4.657 3.960 -0.019 0.000 0.275 19 G C -0.091 174.806 174.900 -0.005 0.000 1.368 19 G CA 0.307 45.413 45.100 0.010 0.000 1.044 19 G HN 0.319 nan 8.290 nan 0.000 0.543 20 S N -1.170 114.518 115.700 -0.020 0.000 2.627 20 S HA 0.508 4.967 4.470 -0.019 0.000 0.283 20 S C -1.389 173.183 174.600 -0.048 0.000 1.127 20 S CA -0.843 57.344 58.200 -0.023 0.000 0.863 20 S CB 2.002 65.196 63.200 -0.010 0.000 1.121 20 S HN 0.371 nan 8.310 nan 0.000 0.479 21 D N 1.653 122.029 120.400 -0.039 0.000 2.472 21 D HA 0.454 5.083 4.640 -0.019 0.000 0.237 21 D C 0.525 176.800 176.300 -0.040 0.000 1.141 21 D CA 0.548 54.516 54.000 -0.052 0.000 0.875 21 D CB 0.660 41.457 40.800 -0.006 0.000 1.192 21 D HN 0.864 nan 8.370 nan 0.000 0.450 22 A N 2.729 125.509 122.820 -0.066 0.000 2.407 22 A HA 0.180 4.488 4.320 -0.019 0.000 0.248 22 A C 0.547 178.177 177.584 0.076 0.000 1.082 22 A CA -0.335 51.677 52.037 -0.041 0.000 0.785 22 A CB 0.282 19.220 19.000 -0.104 0.000 1.020 22 A HN 0.541 nan 8.150 nan 0.000 0.489 23 E N 0.667 120.867 120.200 0.000 0.000 2.371 23 E HA 0.216 4.555 4.350 -0.019 0.000 0.257 23 E C -0.180 176.391 176.600 -0.048 0.000 1.134 23 E CA -0.597 55.795 56.400 -0.013 0.000 0.919 23 E CB 0.532 30.203 29.700 -0.047 0.000 1.025 23 E HN 0.482 nan 8.360 nan 0.000 0.438 24 I N 1.865 122.359 120.570 -0.126 0.000 2.683 24 I HA -0.041 4.118 4.170 -0.019 0.000 0.286 24 I C 1.472 177.531 176.117 -0.098 0.000 1.175 24 I CA 1.059 62.257 61.300 -0.171 0.000 1.429 24 I CB -0.402 37.512 38.000 -0.143 0.000 1.371 24 I HN 0.913 nan 8.210 nan 0.000 0.569 25 G N 5.517 114.283 108.800 -0.057 0.000 2.166 25 G HA2 -0.353 3.596 3.960 -0.019 0.000 0.260 25 G HA3 -0.353 3.596 3.960 -0.019 0.000 0.260 25 G C 1.015 175.742 174.900 -0.288 0.000 0.986 25 G CA 0.700 45.700 45.100 -0.166 0.000 0.683 25 G HN 0.637 nan 8.290 nan 0.000 0.527 26 M N -0.178 119.263 119.600 -0.265 0.000 2.254 26 M HA 0.173 4.642 4.480 -0.019 0.000 0.265 26 M C 1.511 177.445 176.300 -0.610 0.000 1.066 26 M CA 1.941 57.030 55.300 -0.351 0.000 1.123 26 M CB 0.253 32.712 32.600 -0.235 0.000 1.388 26 M HN 0.336 nan 8.290 nan 0.000 0.425 27 S N 0.441 115.757 115.700 -0.641 0.000 2.128 27 S HA 0.325 4.783 4.470 -0.019 0.000 0.157 27 S C -1.923 172.076 174.600 -1.003 0.000 1.650 27 S CA -1.356 56.236 58.200 -1.015 0.000 1.269 27 S CB 0.528 63.393 63.200 -0.558 0.000 1.227 27 S HN 0.222 nan 8.310 nan 0.000 0.405 28 P HA 0.009 nan 4.420 nan 0.000 0.231 28 P C 0.581 177.703 177.300 -0.296 0.000 1.158 28 P CA 0.443 63.232 63.100 -0.519 0.000 0.763 28 P CB -0.334 31.141 31.700 -0.375 0.000 0.805 29 W N -1.109 120.187 121.300 -0.006 0.000 3.290 29 W HA 0.446 5.094 4.660 -0.021 0.000 0.287 29 W C 0.564 177.121 176.519 0.064 0.000 1.288 29 W CA -0.755 56.601 57.345 0.018 0.000 1.725 29 W CB -1.410 28.050 29.460 0.000 0.000 1.103 29 W HN -0.154 nan 8.180 nan 0.000 0.670 30 Q N 1.945 121.780 119.800 0.058 0.000 2.311 30 Q HA 0.303 4.631 4.340 -0.019 0.000 0.272 30 Q C -0.705 175.444 176.000 0.248 0.000 1.012 30 Q CA 0.338 56.241 55.803 0.166 0.000 0.891 30 Q CB 0.888 29.665 28.738 0.065 0.000 1.201 30 Q HN 0.113 nan 8.270 nan 0.000 0.391 31 V N 5.248 125.327 119.914 0.275 0.000 2.735 31 V HA 0.476 4.584 4.120 -0.019 0.000 0.310 31 V C -0.430 175.812 176.094 0.246 0.000 1.061 31 V CA -0.788 61.660 62.300 0.247 0.000 0.913 31 V CB 2.107 34.055 31.823 0.207 0.000 1.005 31 V HN 0.841 nan 8.190 nan 0.000 0.428 32 M N 4.578 124.292 119.600 0.190 0.000 2.268 32 M HA 0.524 4.992 4.480 -0.019 0.000 0.344 32 M C -1.136 175.188 176.300 0.039 0.000 1.106 32 M CA -0.688 54.640 55.300 0.046 0.000 1.010 32 M CB 1.756 34.313 32.600 -0.073 0.000 1.649 32 M HN 0.454 nan 8.290 nan 0.000 0.443 33 L N 4.412 125.577 121.223 -0.097 0.000 2.272 33 L HA 0.630 4.958 4.340 -0.019 0.000 0.289 33 L C -1.765 174.995 176.870 -0.184 0.000 1.032 33 L CA 0.206 55.028 54.840 -0.031 0.000 0.810 33 L CB 0.362 42.411 42.059 -0.016 0.000 1.205 33 L HN 0.475 nan 8.230 nan 0.000 0.422 34 F N 4.101 124.043 119.950 -0.014 0.000 2.522 34 F HA 0.608 5.124 4.527 -0.018 0.000 0.324 34 F C 0.668 176.456 175.800 -0.020 0.000 1.077 34 F CA -0.657 57.328 58.000 -0.024 0.000 0.944 34 F CB 1.620 40.599 39.000 -0.036 0.000 1.175 34 F HN 0.507 nan 8.300 nan 0.000 0.468 35 R N 0.124 120.730 120.500 0.177 0.000 2.562 35 R HA 0.366 4.694 4.340 -0.019 0.000 0.217 35 R C -0.012 176.349 176.300 0.102 0.000 1.234 35 R CA -0.477 55.680 56.100 0.095 0.000 1.027 35 R CB 0.563 30.895 30.300 0.054 0.000 1.525 35 R HN 0.605 nan 8.270 nan 0.000 0.527 36 S N 1.562 117.268 115.700 0.010 0.000 2.498 36 S HA 0.182 4.641 4.470 -0.019 0.000 0.281 36 S C -1.916 172.688 174.600 0.006 0.000 1.265 36 S CA -1.398 56.804 58.200 0.003 0.000 1.071 36 S CB 0.330 63.526 63.200 -0.007 0.000 0.894 36 S HN 0.378 nan 8.310 nan 0.000 0.491 37 P HA 0.162 nan 4.420 nan 0.000 0.275 37 P C -0.717 176.597 177.300 0.024 0.000 1.227 37 P CA -0.521 62.584 63.100 0.008 0.000 0.781 37 P CB 0.454 32.157 31.700 0.005 0.000 0.906 38 Q N 1.747 121.560 119.800 0.021 0.000 2.269 38 Q HA 0.025 4.353 4.340 -0.019 0.000 0.300 38 Q C -0.294 175.768 176.000 0.104 0.000 1.070 38 Q CA 1.084 56.916 55.803 0.049 0.000 0.957 38 Q CB 0.153 28.890 28.738 -0.002 0.000 1.131 38 Q HN 0.520 nan 8.270 nan 0.000 0.377 39 E N 3.812 124.128 120.200 0.192 0.000 2.388 39 E HA 0.219 4.557 4.350 -0.019 0.000 0.289 39 E C -1.842 174.825 176.600 0.111 0.000 0.944 39 E CA -0.902 55.588 56.400 0.150 0.000 0.792 39 E CB 0.728 30.463 29.700 0.058 0.000 1.239 39 E HN 0.582 nan 8.360 nan 0.000 0.412 40 L N 5.855 127.034 121.223 -0.074 0.000 2.418 40 L HA 0.221 4.549 4.340 -0.019 0.000 0.274 40 L C -0.199 176.498 176.870 -0.289 0.000 1.135 40 L CA 0.594 55.105 54.840 -0.548 0.000 0.870 40 L CB 0.395 42.137 42.059 -0.528 0.000 1.154 40 L HN 0.819 nan 8.230 nan 0.000 0.462 41 L N 3.831 124.881 121.223 -0.289 0.000 2.362 41 L HA 0.246 4.574 4.340 -0.019 0.000 0.204 41 L C 0.469 177.278 176.870 -0.103 0.000 1.060 41 L CA 0.179 54.938 54.840 -0.136 0.000 0.827 41 L CB 0.150 42.156 42.059 -0.089 0.000 1.027 41 L HN 0.605 nan 8.230 nan 0.000 0.474 42 c N -1.827 116.698 118.600 -0.126 0.000 3.284 42 c HA 0.632 5.191 4.570 -0.019 0.000 0.348 42 c C 0.270 174.349 174.090 -0.018 0.000 1.448 42 c CA -0.967 55.329 56.329 -0.055 0.000 1.223 42 c CB 1.084 43.553 42.510 -0.068 0.000 1.588 42 c HN 0.403 nan 8.230 nan 0.000 0.451 43 G N -0.030 108.799 108.800 0.049 0.000 2.511 43 G HA2 0.896 4.844 3.960 -0.019 0.000 0.316 43 G HA3 0.896 4.844 3.960 -0.019 0.000 0.316 43 G C -0.731 174.232 174.900 0.106 0.000 1.210 43 G CA 0.398 45.571 45.100 0.121 0.000 0.969 43 G HN 1.670 nan 8.290 nan 0.000 0.492 44 A N -0.895 122.018 122.820 0.154 0.000 2.511 44 A HA 0.842 5.151 4.320 -0.019 0.000 0.293 44 A C -0.460 177.248 177.584 0.205 0.000 1.098 44 A CA 0.153 52.285 52.037 0.158 0.000 0.643 44 A CB 0.973 20.058 19.000 0.140 0.000 1.302 44 A HN 2.131 nan 8.150 nan 0.000 0.446 45 S N -0.699 115.128 115.700 0.212 0.000 2.564 45 S HA 0.702 5.161 4.470 -0.019 0.000 0.274 45 S C -1.315 173.428 174.600 0.238 0.000 1.124 45 S CA -0.586 57.765 58.200 0.252 0.000 0.869 45 S CB 1.442 64.783 63.200 0.235 0.000 1.105 45 S HN 1.780 nan 8.310 nan 0.000 0.472 46 L N 2.871 124.256 121.223 0.269 0.000 2.265 46 L HA 0.563 4.892 4.340 -0.019 0.000 0.288 46 L C 0.515 177.498 176.870 0.189 0.000 1.058 46 L CA -0.406 54.576 54.840 0.237 0.000 0.809 46 L CB 0.603 42.802 42.059 0.233 0.000 1.179 46 L HN 0.860 nan 8.230 nan 0.000 0.429 47 I N 1.085 121.767 120.570 0.187 0.000 4.082 47 I HA 0.422 4.580 4.170 -0.019 0.000 0.337 47 I C 0.274 176.483 176.117 0.153 0.000 1.352 47 I CA 0.215 61.590 61.300 0.126 0.000 1.097 47 I CB 0.043 38.110 38.000 0.111 0.000 1.048 47 I HN 0.595 nan 8.210 nan 0.000 0.393 48 S N 0.527 116.375 115.700 0.246 0.000 2.683 48 S HA 0.160 4.619 4.470 -0.019 0.000 0.269 48 S C -0.242 174.613 174.600 0.424 0.000 1.165 48 S CA 0.011 58.407 58.200 0.326 0.000 0.840 48 S CB 0.837 64.240 63.200 0.339 0.000 1.169 48 S HN 0.251 nan 8.310 nan 0.000 0.490 49 D N -0.126 120.507 120.400 0.388 0.000 2.363 49 D HA 0.091 4.720 4.640 -0.019 0.000 0.220 49 D C 1.079 177.420 176.300 0.068 0.000 0.994 49 D CA 0.428 54.529 54.000 0.168 0.000 0.890 49 D CB -0.094 40.536 40.800 -0.283 0.000 0.906 49 D HN 0.456 nan 8.370 nan 0.000 0.530 50 R N -1.580 118.955 120.500 0.059 0.000 2.541 50 R HA 0.168 4.497 4.340 -0.019 0.000 0.332 50 R C -0.793 175.306 176.300 -0.336 0.000 0.951 50 R CA -0.265 55.736 56.100 -0.165 0.000 1.136 50 R CB 0.538 30.664 30.300 -0.291 0.000 1.449 50 R HN 0.100 nan 8.270 nan 0.000 0.531 51 W N 0.596 121.955 121.300 0.098 0.000 2.656 51 W HA 0.490 5.138 4.660 -0.020 0.000 0.327 51 W C -0.423 176.160 176.519 0.106 0.000 1.041 51 W CA -0.716 56.682 57.345 0.088 0.000 1.229 51 W CB 1.872 31.363 29.460 0.051 0.000 1.397 51 W HN -0.383 nan 8.180 nan 0.000 0.479 52 V N 4.782 124.921 119.914 0.375 0.000 2.540 52 V HA 0.416 4.524 4.120 -0.019 0.000 0.302 52 V C -0.844 175.419 176.094 0.282 0.000 1.035 52 V CA -1.047 61.420 62.300 0.277 0.000 0.873 52 V CB 1.607 33.554 31.823 0.206 0.000 0.992 52 V HN 0.334 nan 8.190 nan 0.000 0.428 53 L N 4.412 125.776 121.223 0.234 0.000 2.309 53 L HA 0.872 5.200 4.340 -0.019 0.000 0.282 53 L C 0.027 177.006 176.870 0.182 0.000 1.036 53 L CA 1.016 55.986 54.840 0.216 0.000 0.806 53 L CB 1.748 43.923 42.059 0.194 0.000 1.220 53 L HN 0.875 nan 8.230 nan 0.000 0.429 54 T N 2.749 117.399 114.554 0.160 0.000 2.645 54 T HA 0.796 5.134 4.350 -0.019 0.000 0.300 54 T C -1.443 173.286 174.700 0.049 0.000 1.210 54 T CA -0.047 62.111 62.100 0.096 0.000 1.034 54 T CB 1.083 69.987 68.868 0.061 0.000 1.537 54 T HN 0.850 nan 8.240 nan 0.000 0.492 55 A N 0.676 123.468 122.820 -0.047 0.000 2.309 55 A HA 0.725 5.033 4.320 -0.019 0.000 0.298 55 A C 1.510 178.961 177.584 -0.223 0.000 1.165 55 A CA 0.275 52.240 52.037 -0.120 0.000 0.821 55 A CB 0.314 19.181 19.000 -0.222 0.000 1.102 55 A HN 1.223 nan 8.150 nan 0.000 0.500 56 A N 1.470 124.115 122.820 -0.292 0.000 1.940 56 A HA -0.209 4.100 4.320 -0.019 0.000 0.219 56 A C 1.825 179.156 177.584 -0.423 0.000 1.176 56 A CA 1.947 53.660 52.037 -0.540 0.000 0.631 56 A CB -1.102 17.117 19.000 -1.302 0.000 0.814 56 A HN 1.126 nan 8.150 nan 0.000 0.446 57 H N -1.768 117.160 119.070 -0.237 0.000 2.543 57 H HA -0.080 4.464 4.556 -0.020 0.000 0.286 57 H C 1.786 177.078 175.328 -0.060 0.000 1.037 57 H CA 1.350 57.371 56.048 -0.045 0.000 1.250 57 H CB -0.737 29.078 29.762 0.088 0.000 1.373 57 H HN 0.432 nan 8.280 nan 0.000 0.580 58 c N 1.198 119.576 118.600 -0.370 0.000 2.446 58 c HA 0.189 4.748 4.570 -0.019 0.000 0.279 58 c C 1.559 175.575 174.090 -0.123 0.000 1.366 58 c CA -0.127 56.058 56.329 -0.239 0.000 1.763 58 c CB -0.682 41.681 42.510 -0.244 0.000 1.929 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N 0.094 121.240 121.223 -0.129 0.000 2.365 59 L HA 0.464 4.792 4.340 -0.019 0.000 0.267 59 L C 0.732 177.535 176.870 -0.110 0.000 1.033 59 L CA -0.160 54.621 54.840 -0.098 0.000 0.802 59 L CB 1.020 43.027 42.059 -0.087 0.000 1.267 59 L HN 0.126 nan 8.230 nan 0.000 0.457 60 T N -3.583 110.953 114.554 -0.031 0.000 2.922 60 T HA 0.176 4.514 4.350 -0.019 0.000 0.281 60 T C 0.898 175.577 174.700 -0.036 0.000 1.005 60 T CA -0.587 61.490 62.100 -0.040 0.000 0.982 60 T CB 1.213 70.059 68.868 -0.036 0.000 1.158 60 T HN 0.706 nan 8.240 nan 0.000 0.566 61 E N 1.057 121.228 120.200 -0.049 0.000 2.209 61 E HA -0.208 4.131 4.350 -0.019 0.000 0.196 61 E C 1.207 177.793 176.600 -0.023 0.000 0.993 61 E CA 1.533 57.910 56.400 -0.039 0.000 0.819 61 E CB -0.863 28.802 29.700 -0.058 0.000 0.745 61 E HN 0.720 nan 8.360 nan 0.000 0.477 62 N N 1.016 119.703 118.700 -0.022 0.000 2.494 62 N HA -0.045 4.683 4.740 -0.019 0.000 0.182 62 N C 0.708 176.213 175.510 -0.009 0.000 1.076 62 N CA 0.966 54.007 53.050 -0.015 0.000 0.908 62 N CB 0.200 38.678 38.487 -0.014 0.000 0.967 62 N HN 0.163 nan 8.380 nan 0.000 0.449 63 D N -0.221 120.175 120.400 -0.007 0.000 2.350 63 D HA 0.129 4.757 4.640 -0.019 0.000 0.213 63 D C 0.195 176.502 176.300 0.013 0.000 1.031 63 D CA 0.407 54.407 54.000 -0.000 0.000 0.861 63 D CB 0.696 41.494 40.800 -0.004 0.000 0.926 63 D HN 0.230 nan 8.370 nan 0.000 0.520 64 L N 0.177 121.409 121.223 0.015 0.000 2.283 64 L HA 0.627 4.955 4.340 -0.019 0.000 0.259 64 L C -0.391 176.506 176.870 0.044 0.000 1.027 64 L CA -1.164 53.699 54.840 0.039 0.000 0.828 64 L CB 2.185 44.264 42.059 0.034 0.000 1.380 64 L HN -0.197 nan 8.230 nan 0.000 0.425 65 L N -0.620 120.653 121.223 0.084 0.000 2.600 65 L HA 0.966 5.294 4.340 -0.019 0.000 0.257 65 L C -1.321 175.638 176.870 0.149 0.000 1.048 65 L CA -0.946 53.939 54.840 0.075 0.000 0.869 65 L CB 2.135 44.209 42.059 0.025 0.000 1.482 65 L HN 0.417 nan 8.230 nan 0.000 0.408 66 V N -1.368 118.622 119.914 0.127 0.000 2.962 66 V HA 0.737 4.846 4.120 -0.019 0.000 0.313 66 V C -0.758 175.431 176.094 0.158 0.000 1.099 66 V CA -0.729 61.686 62.300 0.192 0.000 0.971 66 V CB 2.013 33.924 31.823 0.146 0.000 1.028 66 V HN 0.938 nan 8.190 nan 0.000 0.430 67 R N 2.419 123.052 120.500 0.222 0.000 2.534 67 R HA 0.792 5.120 4.340 -0.019 0.000 0.301 67 R C -1.299 175.090 176.300 0.148 0.000 0.961 67 R CA -0.603 55.578 56.100 0.136 0.000 0.871 67 R CB 2.203 32.567 30.300 0.107 0.000 1.170 67 R HN 0.790 nan 8.270 nan 0.000 0.446 68 I N 0.394 121.036 120.570 0.120 0.000 2.569 68 I HA 0.395 4.554 4.170 -0.019 0.000 0.296 68 I C 0.933 177.125 176.117 0.125 0.000 1.028 68 I CA -0.543 60.843 61.300 0.143 0.000 1.082 68 I CB 2.167 40.255 38.000 0.147 0.000 1.264 68 I HN 0.902 nan 8.210 nan 0.000 0.429 69 G N 3.398 112.289 108.800 0.151 0.000 2.141 69 G HA2 -0.218 3.731 3.960 -0.019 0.000 0.242 69 G HA3 -0.218 3.731 3.960 -0.019 0.000 0.242 69 G C 0.108 175.081 174.900 0.122 0.000 0.982 69 G CA -0.307 44.878 45.100 0.141 0.000 0.662 69 G HN 0.586 nan 8.290 nan 0.000 0.527 70 K N -1.121 119.387 120.400 0.179 0.000 2.118 70 K HA 0.562 4.870 4.320 -0.019 0.000 0.264 70 K C 0.802 177.660 176.600 0.430 0.000 1.000 70 K CA -0.242 56.163 56.287 0.195 0.000 0.929 70 K CB 1.076 33.604 32.500 0.047 0.000 1.021 70 K HN 0.338 nan 8.250 nan 0.000 0.463 71 H N -0.525 118.701 119.070 0.261 0.000 2.381 71 H HA 0.147 4.691 4.556 -0.019 0.000 0.252 71 H C -0.240 175.331 175.328 0.405 0.000 0.920 71 H CA 0.236 56.457 56.048 0.288 0.000 1.100 71 H CB 0.798 30.616 29.762 0.094 0.000 1.435 71 H HN 0.391 nan 8.280 nan 0.000 0.454 72 S N 0.984 116.828 115.700 0.241 0.000 2.433 72 S HA 0.303 4.761 4.470 -0.019 0.000 0.310 72 S C 0.914 175.540 174.600 0.042 0.000 1.097 72 S CA -0.770 57.519 58.200 0.148 0.000 1.103 72 S CB 0.898 64.165 63.200 0.112 0.000 0.992 72 S HN 0.331 nan 8.310 nan 0.000 0.469 73 R N 2.384 122.871 120.500 -0.022 0.000 2.096 73 R HA -0.086 4.242 4.340 -0.019 0.000 0.240 73 R C 1.964 178.211 176.300 -0.088 0.000 1.139 73 R CA 2.295 58.245 56.100 -0.249 0.000 0.952 73 R CB -1.312 28.883 30.300 -0.176 0.000 0.854 73 R HN 0.864 nan 8.270 nan 0.000 0.436 74 T N -2.298 112.248 114.554 -0.015 0.000 3.107 74 T HA 0.254 4.593 4.350 -0.019 0.000 0.249 74 T C 0.616 175.330 174.700 0.022 0.000 1.096 74 T CA -0.139 61.965 62.100 0.007 0.000 1.012 74 T CB 0.186 69.066 68.868 0.019 0.000 0.977 74 T HN -0.015 nan 8.240 nan 0.000 0.527 75 R N 0.101 120.617 120.500 0.027 0.000 2.670 75 R HA 0.583 4.911 4.340 -0.019 0.000 0.289 75 R C -0.892 175.443 176.300 0.058 0.000 0.965 75 R CA -0.918 55.208 56.100 0.044 0.000 0.899 75 R CB 1.331 31.651 30.300 0.034 0.000 1.173 75 R HN 0.227 nan 8.270 nan 0.000 0.456 76 Y N 1.765 122.043 120.300 -0.038 0.000 2.675 76 Y HA 0.628 5.167 4.550 -0.019 0.000 0.446 76 Y C -0.676 175.198 175.900 -0.044 0.000 1.418 76 Y CA -0.563 57.506 58.100 -0.051 0.000 1.932 76 Y CB 0.678 39.104 38.460 -0.055 0.000 1.777 76 Y HN 0.597 nan 8.280 nan 0.000 0.650 77 A N 1.386 123.830 122.820 -0.627 0.000 2.513 77 A HA 0.432 4.740 4.320 -0.019 0.000 0.296 77 A C -0.709 176.740 177.584 -0.226 0.000 1.052 77 A CA -0.212 51.599 52.037 -0.376 0.000 0.714 77 A CB 0.490 19.470 19.000 -0.033 0.000 1.279 77 A HN 0.872 nan 8.150 nan 0.000 0.397 78 N N 0.151 118.764 118.700 -0.146 0.000 2.878 78 N HA -0.178 4.550 4.740 -0.019 0.000 0.247 78 N C 0.531 175.977 175.510 -0.107 0.000 1.021 78 N CA 1.979 54.982 53.050 -0.080 0.000 0.873 78 N CB -1.107 37.353 38.487 -0.045 0.000 1.128 78 N HN 0.714 nan 8.380 nan 0.000 0.571 79 I N 0.255 120.707 120.570 -0.197 0.000 3.746 79 I HA -0.004 4.154 4.170 -0.019 0.000 0.262 79 I C 0.901 176.935 176.117 -0.138 0.000 1.153 79 I CA -0.145 61.023 61.300 -0.221 0.000 1.395 79 I CB 0.098 37.809 38.000 -0.481 0.000 1.589 79 I HN 0.079 nan 8.210 nan 0.000 0.441 80 E N 3.580 123.658 120.200 -0.202 0.000 2.383 80 E HA 0.213 4.552 4.350 -0.019 0.000 0.264 80 E C -0.844 175.736 176.600 -0.034 0.000 1.050 80 E CA -0.204 56.132 56.400 -0.107 0.000 0.896 80 E CB 0.791 30.401 29.700 -0.149 0.000 0.982 80 E HN -0.009 nan 8.360 nan 0.000 0.424 81 K N 2.337 122.752 120.400 0.025 0.000 2.385 81 K HA 0.526 4.835 4.320 -0.019 0.000 0.248 81 K C -0.773 175.856 176.600 0.048 0.000 0.955 81 K CA -0.886 55.429 56.287 0.047 0.000 0.816 81 K CB 2.312 34.850 32.500 0.063 0.000 1.250 81 K HN 0.689 nan 8.250 nan 0.000 0.434 82 I N -0.223 120.369 120.570 0.037 0.000 2.646 82 I HA 0.437 4.595 4.170 -0.019 0.000 0.299 82 I C -1.000 175.127 176.117 0.016 0.000 1.036 82 I CA -0.234 61.077 61.300 0.017 0.000 1.074 82 I CB 1.934 39.925 38.000 -0.014 0.000 1.258 82 I HN 0.579 nan 8.210 nan 0.000 0.430 83 S N 7.091 122.802 115.700 0.017 0.000 2.537 83 S HA 0.585 5.044 4.470 -0.019 0.000 0.270 83 S C -0.805 173.800 174.600 0.007 0.000 1.142 83 S CA -0.871 57.336 58.200 0.011 0.000 0.870 83 S CB 1.368 64.579 63.200 0.020 0.000 1.112 83 S HN 0.536 nan 8.310 nan 0.000 0.466 84 M N 3.071 122.667 119.600 -0.007 0.000 2.227 84 M HA 0.472 4.941 4.480 -0.019 0.000 0.316 84 M C -0.597 175.695 176.300 -0.014 0.000 1.144 84 M CA -0.272 55.023 55.300 -0.009 0.000 1.121 84 M CB 0.316 32.906 32.600 -0.017 0.000 1.440 84 M HN 0.588 nan 8.290 nan 0.000 0.473 85 L N 0.724 121.938 121.223 -0.015 0.000 2.307 85 L HA 0.296 4.624 4.340 -0.019 0.000 0.284 85 L C 1.338 178.183 176.870 -0.041 0.000 1.023 85 L CA -0.261 54.562 54.840 -0.027 0.000 0.810 85 L CB 1.486 43.538 42.059 -0.011 0.000 1.231 85 L HN 0.788 nan 8.230 nan 0.000 0.423 86 E N 2.245 122.408 120.200 -0.060 0.000 2.076 86 E HA -0.081 4.257 4.350 -0.019 0.000 0.190 86 E C 0.107 176.675 176.600 -0.053 0.000 0.979 86 E CA 1.002 57.372 56.400 -0.049 0.000 0.807 86 E CB 0.574 30.241 29.700 -0.054 0.000 0.761 86 E HN 0.442 nan 8.360 nan 0.000 0.454 87 K N -0.416 119.937 120.400 -0.078 0.000 2.587 87 K HA 0.416 4.725 4.320 -0.019 0.000 0.276 87 K C -1.869 174.600 176.600 -0.218 0.000 0.956 87 K CA -0.449 55.727 56.287 -0.184 0.000 0.857 87 K CB 1.316 33.669 32.500 -0.246 0.000 1.431 87 K HN 0.014 nan 8.250 nan 0.000 0.420 88 I N 2.952 123.309 120.570 -0.354 0.000 2.603 88 I HA 0.488 4.647 4.170 -0.019 0.000 0.300 88 I C -1.086 174.751 176.117 -0.467 0.000 1.017 88 I CA -0.972 60.206 61.300 -0.204 0.000 1.098 88 I CB 1.434 39.377 38.000 -0.094 0.000 1.279 88 I HN 0.539 nan 8.210 nan 0.000 0.437 89 Y N 5.442 125.823 120.300 0.135 0.000 2.386 89 Y HA 0.560 5.098 4.550 -0.020 0.000 0.334 89 Y C -0.391 175.687 175.900 0.297 0.000 1.002 89 Y CA -0.614 57.598 58.100 0.187 0.000 1.068 89 Y CB 1.567 40.143 38.460 0.193 0.000 1.203 89 Y HN 0.228 nan 8.280 nan 0.000 0.443 90 I N 2.858 123.609 120.570 0.302 0.000 2.493 90 I HA 0.227 4.385 4.170 -0.019 0.000 0.298 90 I C 0.084 176.142 176.117 -0.099 0.000 0.998 90 I CA -1.093 60.254 61.300 0.077 0.000 1.137 90 I CB 1.292 39.292 38.000 0.001 0.000 1.310 90 I HN 0.635 nan 8.210 nan 0.000 0.445 91 H N 7.937 126.567 119.070 -0.733 0.000 3.094 91 H HA 0.016 4.561 4.556 -0.019 0.000 0.320 91 H C -1.616 173.487 175.328 -0.376 0.000 1.000 91 H CA -0.795 54.565 56.048 -1.148 0.000 1.413 91 H CB 1.289 30.436 29.762 -1.025 0.000 1.405 91 H HN 0.362 nan 8.280 nan 0.000 0.586 92 P HA -0.138 nan 4.420 nan 0.000 0.219 92 P C 0.886 178.272 177.300 0.143 0.000 1.146 92 P CA 1.128 64.240 63.100 0.020 0.000 0.808 92 P CB 0.371 32.071 31.700 0.000 0.000 0.779 93 R N -1.358 119.333 120.500 0.319 0.000 2.388 93 R HA 0.095 4.424 4.340 -0.019 0.000 0.247 93 R C 0.415 176.777 176.300 0.103 0.000 0.931 93 R CA -0.703 55.506 56.100 0.182 0.000 1.082 93 R CB -0.929 29.465 30.300 0.156 0.000 1.135 93 R HN 0.268 nan 8.270 nan 0.000 0.525 94 Y N 2.292 122.599 120.300 0.012 0.000 2.721 94 Y HA -0.044 4.494 4.550 -0.020 0.000 0.329 94 Y C 0.017 175.948 175.900 0.052 0.000 1.211 94 Y CA -0.439 57.646 58.100 -0.025 0.000 1.512 94 Y CB 0.152 38.614 38.460 0.005 0.000 1.249 94 Y HN -0.128 nan 8.280 nan 0.000 0.549 95 N N 8.569 127.060 118.700 -0.347 0.000 2.699 95 N HA 0.062 4.791 4.740 -0.019 0.000 0.232 95 N C -0.698 174.502 175.510 -0.516 0.000 1.027 95 N CA -0.718 52.088 53.050 -0.407 0.000 0.920 95 N CB -0.021 38.335 38.487 -0.219 0.000 1.148 95 N HN 0.802 nan 8.380 nan 0.000 0.509 96 W N 3.389 124.182 121.300 -0.845 0.000 2.136 96 W HA 0.322 4.971 4.660 -0.020 0.000 0.436 96 W C 0.036 176.368 176.519 -0.312 0.000 0.624 96 W CA -0.773 56.241 57.345 -0.552 0.000 2.276 96 W CB -0.971 28.247 29.460 -0.404 0.000 1.277 96 W HN 0.318 nan 8.180 nan 0.000 0.595 97 E N 3.877 123.919 120.200 -0.263 0.000 3.495 97 E HA -0.303 4.035 4.350 -0.019 0.000 0.272 97 E C 1.434 177.879 176.600 -0.258 0.000 0.845 97 E CA 1.809 58.064 56.400 -0.241 0.000 0.974 97 E CB 0.362 29.936 29.700 -0.211 0.000 0.919 97 E HN 0.580 nan 8.360 nan 0.000 0.556 98 N N 4.254 122.750 118.700 -0.340 0.000 2.656 98 N HA -0.332 4.396 4.740 -0.019 0.000 0.244 98 N C 0.603 175.859 175.510 -0.422 0.000 1.151 98 N CA 1.750 54.506 53.050 -0.489 0.000 0.865 98 N CB -1.694 36.560 38.487 -0.387 0.000 1.177 98 N HN 0.678 nan 8.380 nan 0.000 0.586 99 L N -2.172 118.911 121.223 -0.232 0.000 3.717 99 L HA -0.250 4.078 4.340 -0.019 0.000 0.411 99 L C 0.061 176.986 176.870 0.092 0.000 1.233 99 L CA 0.956 55.788 54.840 -0.014 0.000 0.917 99 L CB -2.061 40.011 42.059 0.021 0.000 1.902 99 L HN 0.403 nan 8.230 nan 0.000 0.894 100 D N 1.579 121.981 120.400 0.003 0.000 2.455 100 D HA 0.207 4.835 4.640 -0.019 0.000 0.241 100 D C 0.874 177.209 176.300 0.058 0.000 1.138 100 D CA 0.384 54.402 54.000 0.030 0.000 0.877 100 D CB 0.455 41.235 40.800 -0.034 0.000 1.187 100 D HN 0.223 nan 8.370 nan 0.000 0.451 101 R N 1.774 122.281 120.500 0.011 0.000 3.261 101 R HA -0.204 4.124 4.340 -0.019 0.000 0.257 101 R C -0.834 175.485 176.300 0.030 0.000 1.014 101 R CA 0.452 56.475 56.100 -0.127 0.000 0.681 101 R CB -1.797 28.213 30.300 -0.483 0.000 1.155 101 R HN 0.472 nan 8.270 nan 0.000 0.424 102 D N 1.482 121.962 120.400 0.133 0.000 2.551 102 D HA 0.344 4.972 4.640 -0.019 0.000 0.223 102 D C -0.169 176.127 176.300 -0.007 0.000 1.144 102 D CA 0.080 54.149 54.000 0.115 0.000 1.025 102 D CB 0.102 41.068 40.800 0.277 0.000 1.085 102 D HN 0.413 nan 8.370 nan 0.000 0.506 103 I N 0.910 121.402 120.570 -0.130 0.000 2.827 103 I HA 0.688 4.847 4.170 -0.019 0.000 0.298 103 I C -1.771 174.303 176.117 -0.072 0.000 1.235 103 I CA -0.642 60.641 61.300 -0.028 0.000 1.021 103 I CB 1.799 39.861 38.000 0.103 0.000 1.259 103 I HN 0.254 nan 8.210 nan 0.000 0.427 104 A N 6.882 129.778 122.820 0.126 0.000 2.594 104 A HA 0.829 5.137 4.320 -0.019 0.000 0.295 104 A C -2.117 175.706 177.584 0.397 0.000 1.071 104 A CA -0.518 51.670 52.037 0.251 0.000 0.685 104 A CB 1.730 20.769 19.000 0.066 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.405 105 L N 1.036 122.570 121.223 0.517 0.000 2.354 105 L HA 0.737 5.066 4.340 -0.019 0.000 0.269 105 L C -0.506 176.672 176.870 0.513 0.000 1.005 105 L CA -0.384 54.727 54.840 0.452 0.000 0.819 105 L CB 2.144 44.364 42.059 0.267 0.000 1.311 105 L HN 0.763 nan 8.230 nan 0.000 0.423 106 M N 2.895 122.779 119.600 0.474 0.000 2.263 106 M HA 0.401 4.869 4.480 -0.019 0.000 0.295 106 M C -0.904 175.509 176.300 0.189 0.000 1.028 106 M CA -0.517 54.967 55.300 0.307 0.000 0.921 106 M CB 2.446 35.149 32.600 0.171 0.000 1.601 106 M HN 0.354 nan 8.290 nan 0.000 0.440 107 K N 3.839 124.211 120.400 -0.047 0.000 2.211 107 K HA 0.592 4.900 4.320 -0.019 0.000 0.275 107 K C -1.095 175.340 176.600 -0.275 0.000 1.024 107 K CA -0.479 55.476 56.287 -0.553 0.000 0.887 107 K CB 1.012 33.058 32.500 -0.756 0.000 1.084 107 K HN 0.723 nan 8.250 nan 0.000 0.463 108 L N 4.469 125.529 121.223 -0.272 0.000 2.417 108 L HA 0.127 4.455 4.340 -0.019 0.000 0.268 108 L C 1.505 178.293 176.870 -0.136 0.000 1.158 108 L CA -0.085 54.674 54.840 -0.135 0.000 0.819 108 L CB 0.654 42.660 42.059 -0.089 0.000 1.112 108 L HN 0.722 nan 8.230 nan 0.000 0.458 109 K N 1.135 121.487 120.400 -0.080 0.000 2.283 109 K HA -0.000 4.308 4.320 -0.019 0.000 0.202 109 K C -0.016 176.547 176.600 -0.062 0.000 1.048 109 K CA 1.202 57.450 56.287 -0.064 0.000 0.948 109 K CB 0.222 32.698 32.500 -0.040 0.000 0.742 109 K HN 0.476 nan 8.250 nan 0.000 0.458 110 K N 0.137 120.500 120.400 -0.062 0.000 2.508 110 K HA 0.296 4.604 4.320 -0.019 0.000 0.260 110 K C -2.838 173.723 176.600 -0.065 0.000 0.949 110 K CA -2.023 54.230 56.287 -0.057 0.000 0.834 110 K CB 2.233 34.709 32.500 -0.039 0.000 1.365 110 K HN -0.184 nan 8.250 nan 0.000 0.437 111 P HA 0.039 nan 4.420 nan 0.000 0.271 111 P C -0.492 176.765 177.300 -0.071 0.000 1.216 111 P CA -0.386 62.662 63.100 -0.087 0.000 0.776 111 P CB 1.023 32.655 31.700 -0.113 0.000 0.881 112 V N 2.533 122.419 119.914 -0.046 0.000 2.567 112 V HA 0.544 4.652 4.120 -0.019 0.000 0.289 112 V C 0.010 176.062 176.094 -0.070 0.000 1.049 112 V CA -0.683 61.619 62.300 0.002 0.000 0.969 112 V CB 0.986 32.870 31.823 0.103 0.000 0.995 112 V HN 0.757 nan 8.190 nan 0.000 0.471 113 A N 6.328 129.134 122.820 -0.022 0.000 2.366 113 A HA 0.632 4.941 4.320 -0.019 0.000 0.272 113 A C -0.431 177.237 177.584 0.140 0.000 1.135 113 A CA -0.322 51.686 52.037 -0.048 0.000 0.804 113 A CB -0.065 18.938 19.000 0.004 0.000 1.064 113 A HN 0.681 nan 8.150 nan 0.000 0.499 114 F N 1.581 121.562 119.950 0.051 0.000 2.410 114 F HA 0.531 5.046 4.527 -0.018 0.000 0.334 114 F C 1.278 177.131 175.800 0.088 0.000 1.134 114 F CA -0.157 57.887 58.000 0.074 0.000 1.227 114 F CB 1.087 40.126 39.000 0.064 0.000 1.194 114 F HN 0.779 nan 8.300 nan 0.000 0.571 115 S N -0.367 115.513 115.700 0.300 0.000 2.800 115 S HA 0.327 4.786 4.470 -0.019 0.000 0.293 115 S C 0.018 174.639 174.600 0.036 0.000 1.209 115 S CA -0.756 57.544 58.200 0.166 0.000 0.884 115 S CB 1.207 64.527 63.200 0.200 0.000 1.244 115 S HN 0.329 nan 8.310 nan 0.000 0.540 116 D N -0.013 120.291 120.400 -0.160 0.000 2.263 116 D HA 0.059 4.687 4.640 -0.019 0.000 0.208 116 D C 0.690 176.619 176.300 -0.619 0.000 0.971 116 D CA 1.440 55.157 54.000 -0.471 0.000 0.867 116 D CB -0.280 40.052 40.800 -0.781 0.000 0.929 116 D HN 0.593 nan 8.370 nan 0.000 0.492 117 Y N -0.680 119.609 120.300 -0.019 0.000 2.444 117 Y HA 0.365 4.903 4.550 -0.020 0.000 0.249 117 Y C 0.707 176.594 175.900 -0.021 0.000 1.134 117 Y CA -0.199 57.874 58.100 -0.044 0.000 1.261 117 Y CB 0.932 39.374 38.460 -0.029 0.000 1.143 117 Y HN -0.203 nan 8.280 nan 0.000 0.523 118 I N 0.351 121.004 120.570 0.138 0.000 2.468 118 I HA 0.353 4.512 4.170 -0.019 0.000 0.285 118 I C -1.317 174.854 176.117 0.090 0.000 1.039 118 I CA -0.550 60.838 61.300 0.146 0.000 1.074 118 I CB 1.728 39.867 38.000 0.233 0.000 1.228 118 I HN 0.049 nan 8.210 nan 0.000 0.436 119 H N 7.157 126.142 119.070 -0.142 0.000 3.123 119 H HA 0.358 4.902 4.556 -0.019 0.000 0.346 119 H C -2.926 172.325 175.328 -0.129 0.000 1.138 119 H CA -0.857 54.978 56.048 -0.354 0.000 1.273 119 H CB 2.989 32.637 29.762 -0.190 0.000 1.926 119 H HN 0.215 nan 8.280 nan 0.000 0.524 120 P HA 0.098 nan 4.420 nan 0.000 0.274 120 P C -0.568 176.767 177.300 0.058 0.000 1.231 120 P CA -0.258 62.757 63.100 -0.141 0.000 0.790 120 P CB 1.792 33.336 31.700 -0.259 0.000 0.951 121 V N 2.937 122.793 119.914 -0.097 0.000 2.837 121 V HA 0.256 4.364 4.120 -0.019 0.000 0.310 121 V C -0.044 175.849 176.094 -0.335 0.000 1.059 121 V CA -0.430 61.517 62.300 -0.588 0.000 1.004 121 V CB 1.270 32.416 31.823 -1.129 0.000 1.045 121 V HN 0.703 nan 8.190 nan 0.000 0.465 122 C N 5.251 124.299 119.300 -0.420 0.000 2.459 122 C HA 0.523 4.971 4.460 -0.019 0.000 0.374 122 C C 0.134 175.048 174.990 -0.127 0.000 1.241 122 C CA -0.808 58.005 59.018 -0.341 0.000 2.352 122 C CB 0.226 27.488 27.740 -0.796 0.000 2.490 122 C HN 0.735 nan 8.230 nan 0.000 0.583 123 L N 4.390 125.647 121.223 0.057 0.000 2.309 123 L HA 0.422 4.750 4.340 -0.019 0.000 0.282 123 L C -1.838 175.263 176.870 0.386 0.000 1.036 123 L CA -1.402 53.557 54.840 0.199 0.000 0.806 123 L CB 1.259 43.400 42.059 0.137 0.000 1.220 123 L HN 0.474 nan 8.230 nan 0.000 0.429 124 P HA 0.071 nan 4.420 nan 0.000 0.272 124 P C -1.538 175.878 177.300 0.193 0.000 1.223 124 P CA -0.307 62.905 63.100 0.187 0.000 0.784 124 P CB 0.863 32.591 31.700 0.046 0.000 0.923 125 D N 0.752 121.135 120.400 -0.029 0.000 2.442 125 D HA 0.223 4.852 4.640 -0.019 0.000 0.254 125 D C 1.273 177.346 176.300 -0.379 0.000 1.069 125 D CA -0.997 53.009 54.000 0.011 0.000 1.017 125 D CB 0.807 41.615 40.800 0.014 0.000 1.172 125 D HN 0.248 nan 8.370 nan 0.000 0.561 126 R N -0.262 120.063 120.500 -0.292 0.000 2.096 126 R HA -0.228 4.100 4.340 -0.019 0.000 0.240 126 R C 1.849 177.878 176.300 -0.451 0.000 1.139 126 R CA 1.985 57.751 56.100 -0.556 0.000 0.952 126 R CB -0.132 30.119 30.300 -0.081 0.000 0.854 126 R HN 0.731 nan 8.270 nan 0.000 0.436 127 E N -0.136 119.901 120.200 -0.272 0.000 2.110 127 E HA -0.100 4.238 4.350 -0.019 0.000 0.193 127 E C -0.324 176.102 176.600 -0.289 0.000 0.988 127 E CA 1.154 57.418 56.400 -0.227 0.000 0.804 127 E CB 0.022 29.632 29.700 -0.149 0.000 0.745 127 E HN 0.199 nan 8.360 nan 0.000 0.458 128 T N 1.897 116.223 114.554 -0.380 0.000 2.784 128 T HA 0.159 4.497 4.350 -0.019 0.000 0.291 128 T C 0.780 175.233 174.700 -0.410 0.000 0.942 128 T CA 0.516 62.341 62.100 -0.457 0.000 1.161 128 T CB 0.593 69.012 68.868 -0.749 0.000 0.885 128 T HN 0.332 nan 8.240 nan 0.000 0.534 129 L N 1.042 122.189 121.223 -0.128 0.000 2.614 129 L HA -0.128 4.200 4.340 -0.019 0.000 0.457 129 L C 0.278 177.045 176.870 -0.172 0.000 0.720 129 L CA 0.166 54.991 54.840 -0.025 0.000 2.903 129 L CB -1.024 41.007 42.059 -0.047 0.000 0.873 129 L HN 0.436 nan 8.230 nan 0.000 0.686 130 L N 3.209 124.261 121.223 -0.285 0.000 2.391 130 L HA 0.265 4.594 4.340 -0.019 0.000 0.249 130 L C 0.453 177.085 176.870 -0.397 0.000 1.308 130 L CA 1.235 55.852 54.840 -0.372 0.000 1.209 130 L CB -0.305 41.528 42.059 -0.377 0.000 1.401 130 L HN 0.144 nan 8.230 nan 0.000 0.416 131 Q N 1.013 120.485 119.800 -0.547 0.000 2.375 131 Q HA 0.608 4.936 4.340 -0.019 0.000 0.271 131 Q C -0.210 175.529 176.000 -0.436 0.000 1.074 131 Q CA -0.733 54.692 55.803 -0.630 0.000 0.808 131 Q CB 2.276 30.284 28.738 -1.217 0.000 1.327 131 Q HN 0.406 nan 8.270 nan 0.000 0.441 132 A N 0.351 123.010 122.820 -0.268 0.000 2.540 132 A HA 0.439 4.747 4.320 -0.019 0.000 0.239 132 A C 1.211 178.762 177.584 -0.056 0.000 1.061 132 A CA 1.250 53.202 52.037 -0.143 0.000 0.758 132 A CB -0.440 18.495 19.000 -0.108 0.000 0.991 132 A HN 1.065 nan 8.150 nan 0.000 0.502 133 G N 0.447 109.255 108.800 0.014 0.000 2.268 133 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.240 133 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.240 133 G C 0.109 175.137 174.900 0.213 0.000 1.010 133 G CA 0.411 45.572 45.100 0.103 0.000 0.618 133 G HN 0.780 nan 8.290 nan 0.000 0.516 134 Y N 1.935 122.204 120.300 -0.052 0.000 2.359 134 Y HA 0.549 5.086 4.550 -0.021 0.000 0.330 134 Y C 1.151 177.033 175.900 -0.030 0.000 1.143 134 Y CA -0.541 57.529 58.100 -0.049 0.000 1.318 134 Y CB 0.689 39.106 38.460 -0.071 0.000 1.234 134 Y HN 0.128 nan 8.280 nan 0.000 0.522 135 K N 1.645 122.093 120.400 0.080 0.000 2.130 135 K HA 0.663 4.972 4.320 -0.019 0.000 0.268 135 K C 0.270 176.854 176.600 -0.026 0.000 0.983 135 K CA -0.562 55.739 56.287 0.023 0.000 0.893 135 K CB 1.433 33.922 32.500 -0.018 0.000 1.066 135 K HN 0.857 nan 8.250 nan 0.000 0.450 136 G N 0.973 109.671 108.800 -0.170 0.000 2.788 136 G HA2 0.538 4.487 3.960 -0.019 0.000 0.293 136 G HA3 0.538 4.487 3.960 -0.019 0.000 0.293 136 G C -1.404 173.099 174.900 -0.661 0.000 1.305 136 G CA -0.643 44.068 45.100 -0.649 0.000 1.005 136 G HN 0.512 nan 8.290 nan 0.000 0.496 137 R N -0.498 119.602 120.500 -0.667 0.000 2.561 137 R HA 0.623 4.951 4.340 -0.019 0.000 0.297 137 R C -1.626 174.487 176.300 -0.312 0.000 0.969 137 R CA -0.429 55.478 56.100 -0.322 0.000 0.879 137 R CB 2.108 32.372 30.300 -0.060 0.000 1.178 137 R HN 0.329 nan 8.270 nan 0.000 0.445 138 V N 3.147 122.977 119.914 -0.140 0.000 2.555 138 V HA 0.546 4.655 4.120 -0.019 0.000 0.302 138 V C -0.308 175.793 176.094 0.010 0.000 1.038 138 V CA -0.612 61.703 62.300 0.025 0.000 0.887 138 V CB 1.973 33.904 31.823 0.180 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.501 115.067 114.554 0.021 0.000 2.909 139 T HA 0.953 5.292 4.350 -0.019 0.000 0.299 139 T C -0.216 174.432 174.700 -0.085 0.000 1.073 139 T CA -0.309 61.745 62.100 -0.076 0.000 0.999 139 T CB 2.114 70.907 68.868 -0.126 0.000 1.098 139 T HN 1.421 nan 8.240 nan 0.000 0.477 140 G N -0.102 108.569 108.800 -0.215 0.000 2.328 140 G HA2 0.407 4.356 3.960 -0.019 0.000 0.295 140 G HA3 0.407 4.356 3.960 -0.019 0.000 0.295 140 G C -1.387 173.362 174.900 -0.252 0.000 1.413 140 G CA -0.850 44.151 45.100 -0.163 0.000 0.817 140 G HN 0.663 nan 8.290 nan 0.000 0.546 141 W N 1.297 122.590 121.300 -0.012 0.000 3.067 141 W HA 0.383 5.033 4.660 -0.017 0.000 0.417 141 W C 1.084 177.594 176.519 -0.015 0.000 1.029 141 W CA -0.147 57.184 57.345 -0.023 0.000 1.992 141 W CB 0.897 30.334 29.460 -0.038 0.000 1.122 141 W HN 0.823 nan 8.180 nan 0.000 0.681 142 G N 1.426 110.319 108.800 0.154 0.000 2.631 142 G HA2 -0.025 3.924 3.960 -0.019 0.000 0.271 142 G HA3 -0.025 3.924 3.960 -0.019 0.000 0.271 142 G C 0.341 175.296 174.900 0.091 0.000 1.302 142 G CA -0.419 44.748 45.100 0.111 0.000 1.002 142 G HN -0.072 nan 8.290 nan 0.000 0.519 143 N N -0.722 118.026 118.700 0.080 0.000 2.416 143 N HA 0.031 4.760 4.740 -0.019 0.000 0.246 143 N C 1.405 176.954 175.510 0.065 0.000 1.260 143 N CA -0.198 52.897 53.050 0.075 0.000 0.897 143 N CB 1.175 39.709 38.487 0.079 0.000 1.110 143 N HN 0.317 nan 8.380 nan 0.000 0.439 144 L N -0.039 121.221 121.223 0.062 0.000 2.418 144 L HA 0.133 4.462 4.340 -0.019 0.000 0.218 144 L C 0.942 177.842 176.870 0.051 0.000 1.125 144 L CA 0.708 55.578 54.840 0.051 0.000 0.835 144 L CB -0.051 42.036 42.059 0.047 0.000 0.953 144 L HN 0.473 nan 8.230 nan 0.000 0.454 145 K N -0.527 119.909 120.400 0.061 0.000 2.568 145 K HA 0.074 4.383 4.320 -0.019 0.000 0.273 145 K C 0.300 176.940 176.600 0.068 0.000 0.951 145 K CA -0.462 55.858 56.287 0.056 0.000 0.854 145 K CB 1.990 34.522 32.500 0.053 0.000 1.424 145 K HN -0.169 nan 8.250 nan 0.000 0.427 146 E N 0.446 120.677 120.200 0.053 0.000 2.150 146 E HA -0.070 4.269 4.350 -0.019 0.000 0.193 146 E C 0.125 176.766 176.600 0.069 0.000 0.985 146 E CA 1.346 57.780 56.400 0.058 0.000 0.814 146 E CB 0.259 29.979 29.700 0.035 0.000 0.752 146 E HN 0.649 nan 8.360 nan 0.000 0.466 147 T N -1.715 112.861 114.554 0.036 0.000 2.948 147 T HA 0.439 4.778 4.350 -0.019 0.000 0.285 147 T C -0.174 174.565 174.700 0.064 0.000 1.019 147 T CA -1.005 61.082 62.100 -0.022 0.000 1.013 147 T CB 1.234 70.024 68.868 -0.130 0.000 1.117 147 T HN 0.318 nan 8.240 nan 0.000 0.533 148 W N -0.569 120.740 121.300 0.015 0.000 2.992 148 W HA 0.689 5.339 4.660 -0.017 0.000 0.342 148 W C -0.739 175.787 176.519 0.012 0.000 1.176 148 W CA -1.317 56.037 57.345 0.014 0.000 1.118 148 W CB 1.550 31.019 29.460 0.015 0.000 1.457 148 W HN 0.745 nan 8.180 nan 0.000 0.573 149 K N 0.295 120.800 120.400 0.174 0.000 2.574 149 K HA 0.325 4.634 4.320 -0.019 0.000 0.215 149 K C 0.329 176.989 176.600 0.099 0.000 1.485 149 K CA 0.354 56.731 56.287 0.150 0.000 1.006 149 K CB 1.458 34.048 32.500 0.150 0.000 1.254 149 K HN 0.861 nan 8.250 nan 0.000 0.580 150 G N 2.405 111.254 108.800 0.081 0.000 3.153 150 G HA2 -0.214 3.735 3.960 -0.019 0.000 0.686 150 G HA3 -0.214 3.735 3.960 -0.019 0.000 0.686 150 G C -1.062 173.877 174.900 0.065 0.000 0.995 150 G CA -0.681 44.458 45.100 0.066 0.000 0.783 150 G HN 0.120 nan 8.290 nan 0.000 0.551 151 Q N 2.548 122.385 119.800 0.063 0.000 2.363 151 Q HA 0.493 4.822 4.340 -0.019 0.000 0.265 151 Q C -1.708 174.345 176.000 0.089 0.000 1.032 151 Q CA -1.536 54.313 55.803 0.077 0.000 0.746 151 Q CB 2.598 31.374 28.738 0.063 0.000 1.237 151 Q HN 0.658 nan 8.270 nan 0.000 0.475 152 P HA 0.090 nan 4.420 nan 0.000 0.272 152 P C -0.285 177.119 177.300 0.174 0.000 1.223 152 P CA -0.117 63.048 63.100 0.109 0.000 0.784 152 P CB 1.681 33.424 31.700 0.072 0.000 0.923 153 S N 0.248 116.024 115.700 0.127 0.000 2.421 153 S HA 0.057 4.515 4.470 -0.019 0.000 0.224 153 S C 0.966 175.693 174.600 0.211 0.000 1.035 153 S CA 0.125 58.410 58.200 0.141 0.000 0.953 153 S CB 0.060 63.306 63.200 0.077 0.000 0.810 153 S HN 0.314 nan 8.310 nan 0.000 0.497 154 V N 3.172 123.135 119.914 0.083 0.000 2.567 154 V HA 0.307 4.416 4.120 -0.019 0.000 0.289 154 V C 0.001 175.960 176.094 -0.225 0.000 1.049 154 V CA -0.930 61.315 62.300 -0.092 0.000 0.969 154 V CB 1.266 32.968 31.823 -0.202 0.000 0.995 154 V HN 0.322 nan 8.190 nan 0.000 0.471 155 L N 5.152 126.070 121.223 -0.508 0.000 2.593 155 L HA 0.047 4.375 4.340 -0.019 0.000 0.287 155 L C 0.223 176.751 176.870 -0.570 0.000 1.243 155 L CA 1.052 55.250 54.840 -1.071 0.000 0.890 155 L CB 0.078 41.542 42.059 -0.992 0.000 1.134 155 L HN 0.645 nan 8.230 nan 0.000 0.502 156 Q N 3.792 123.291 119.800 -0.502 0.000 2.257 156 Q HA 0.639 4.968 4.340 -0.019 0.000 0.262 156 Q C -1.105 174.768 176.000 -0.211 0.000 0.997 156 Q CA -0.534 55.115 55.803 -0.256 0.000 0.873 156 Q CB 2.297 30.941 28.738 -0.158 0.000 1.312 156 Q HN 0.593 nan 8.270 nan 0.000 0.450 157 V N 1.116 120.953 119.914 -0.128 0.000 2.888 157 V HA 0.746 4.855 4.120 -0.019 0.000 0.309 157 V C -1.630 174.439 176.094 -0.040 0.000 1.114 157 V CA -0.640 61.602 62.300 -0.095 0.000 0.940 157 V CB 2.301 34.059 31.823 -0.108 0.000 1.021 157 V HN 0.527 nan 8.190 nan 0.000 0.426 158 V N 6.112 126.015 119.914 -0.018 0.000 2.888 158 V HA 0.679 4.788 4.120 -0.019 0.000 0.309 158 V C -1.186 174.912 176.094 0.007 0.000 1.114 158 V CA -0.668 61.644 62.300 0.020 0.000 0.940 158 V CB 2.642 34.498 31.823 0.054 0.000 1.021 158 V HN 0.994 nan 8.190 nan 0.000 0.426 159 N N 5.746 124.467 118.700 0.035 0.000 2.421 159 N HA 0.711 5.440 4.740 -0.019 0.000 0.285 159 N C -1.168 174.344 175.510 0.004 0.000 1.027 159 N CA -0.156 52.894 53.050 -0.000 0.000 0.918 159 N CB 1.811 40.319 38.487 0.034 0.000 1.152 159 N HN 0.595 nan 8.380 nan 0.000 0.485 160 L N 2.486 123.655 121.223 -0.089 0.000 2.422 160 L HA 0.555 4.884 4.340 -0.019 0.000 0.264 160 L C -2.424 174.357 176.870 -0.149 0.000 0.984 160 L CA -1.887 52.836 54.840 -0.194 0.000 0.819 160 L CB 3.209 45.242 42.059 -0.043 0.000 1.330 160 L HN 0.268 nan 8.230 nan 0.000 0.410 161 P HA 0.276 nan 4.420 nan 0.000 0.284 161 P C -0.517 176.762 177.300 -0.035 0.000 1.253 161 P CA -0.292 62.736 63.100 -0.121 0.000 0.800 161 P CB 1.289 32.883 31.700 -0.176 0.000 0.961 162 I N 2.173 122.759 120.570 0.027 0.000 2.692 162 I HA 0.070 4.228 4.170 -0.019 0.000 0.284 162 I C 0.662 176.724 176.117 -0.092 0.000 1.159 162 I CA -0.090 61.190 61.300 -0.032 0.000 1.423 162 I CB 0.608 38.547 38.000 -0.101 0.000 1.380 162 I HN 0.066 nan 8.210 nan 0.000 0.580 163 V N 5.278 125.102 119.914 -0.149 0.000 2.630 163 V HA 0.187 4.295 4.120 -0.019 0.000 0.305 163 V C -0.175 175.808 176.094 -0.185 0.000 1.046 163 V CA -0.893 61.274 62.300 -0.222 0.000 0.934 163 V CB 1.772 33.316 31.823 -0.466 0.000 1.003 163 V HN 0.657 nan 8.190 nan 0.000 0.451 164 E N 2.715 122.821 120.200 -0.156 0.000 2.502 164 E HA 0.038 4.377 4.350 -0.019 0.000 0.261 164 E C 1.048 177.589 176.600 -0.098 0.000 0.974 164 E CA 0.191 56.526 56.400 -0.108 0.000 0.936 164 E CB 0.288 29.940 29.700 -0.080 0.000 0.926 164 E HN 0.397 nan 8.360 nan 0.000 0.459 165 R N 3.655 124.126 120.500 -0.048 0.000 2.105 165 R HA -0.136 4.193 4.340 -0.019 0.000 0.239 165 R C -0.792 175.516 176.300 0.012 0.000 1.135 165 R CA 1.364 57.464 56.100 -0.001 0.000 0.967 165 R CB -1.160 29.162 30.300 0.036 0.000 0.861 165 R HN 0.477 nan 8.270 nan 0.000 0.442 166 P HA -0.096 nan 4.420 nan 0.000 0.217 166 P C 1.346 178.654 177.300 0.014 0.000 1.150 166 P CA 0.987 64.097 63.100 0.016 0.000 0.832 166 P CB 0.077 31.781 31.700 0.007 0.000 0.787 167 V N -0.741 119.153 119.914 -0.034 0.000 2.358 167 V HA -0.259 3.850 4.120 -0.019 0.000 0.246 167 V C 2.516 178.575 176.094 -0.058 0.000 1.047 167 V CA 1.876 64.141 62.300 -0.059 0.000 1.035 167 V CB -1.513 30.217 31.823 -0.154 0.000 0.658 167 V HN 0.200 nan 8.190 nan 0.000 0.452 168 c N 0.017 118.553 118.600 -0.106 0.000 2.413 168 c HA -0.184 4.374 4.570 -0.019 0.000 0.276 168 c C 2.774 177.017 174.090 0.255 0.000 1.236 168 c CA 1.112 57.456 56.329 0.025 0.000 1.735 168 c CB -1.020 41.503 42.510 0.021 0.000 2.031 168 c HN 0.534 nan 8.230 nan 0.000 0.474 169 K N 0.521 121.027 120.400 0.177 0.000 2.057 169 K HA -0.147 4.162 4.320 -0.019 0.000 0.207 169 K C 1.410 178.097 176.600 0.145 0.000 1.049 169 K CA 1.510 57.897 56.287 0.167 0.000 0.931 169 K CB -0.264 32.303 32.500 0.111 0.000 0.714 169 K HN 0.501 nan 8.250 nan 0.000 0.440 170 D N 0.046 120.519 120.400 0.122 0.000 2.317 170 D HA -0.069 4.559 4.640 -0.019 0.000 0.211 170 D C 1.772 178.160 176.300 0.147 0.000 0.966 170 D CA 0.896 54.963 54.000 0.111 0.000 0.876 170 D CB 0.104 40.955 40.800 0.086 0.000 0.927 170 D HN 0.181 nan 8.370 nan 0.000 0.519 171 S N -1.243 114.585 115.700 0.214 0.000 2.522 171 S HA 0.008 4.466 4.470 -0.019 0.000 0.227 171 S C 0.972 175.713 174.600 0.235 0.000 0.986 171 S CA 0.160 58.520 58.200 0.266 0.000 0.929 171 S CB 0.334 63.807 63.200 0.456 0.000 0.769 171 S HN 0.086 nan 8.310 nan 0.000 0.529 172 T N -0.231 114.452 114.554 0.215 0.000 2.843 172 T HA 0.485 4.823 4.350 -0.019 0.000 0.302 172 T C -0.012 174.754 174.700 0.110 0.000 1.232 172 T CA -0.859 61.347 62.100 0.177 0.000 1.009 172 T CB 1.595 70.608 68.868 0.242 0.000 1.254 172 T HN 0.121 nan 8.240 nan 0.000 0.504 173 R N 1.148 121.688 120.500 0.067 0.000 2.254 173 R HA 0.331 4.660 4.340 -0.019 0.000 0.195 173 R C 0.466 176.757 176.300 -0.015 0.000 0.957 173 R CA 0.098 56.213 56.100 0.025 0.000 1.024 173 R CB -0.004 30.302 30.300 0.009 0.000 0.952 173 R HN 0.538 nan 8.270 nan 0.000 0.484 174 I N 2.292 122.841 120.570 -0.035 0.000 2.618 174 I HA -0.026 4.133 4.170 -0.019 0.000 0.284 174 I C 0.903 176.956 176.117 -0.106 0.000 1.146 174 I CA -0.030 61.176 61.300 -0.157 0.000 1.425 174 I CB 0.356 38.130 38.000 -0.377 0.000 1.383 174 I HN 0.009 nan 8.210 nan 0.000 0.562 175 R N 6.762 127.183 120.500 -0.131 0.000 2.537 175 R HA 0.364 4.693 4.340 -0.019 0.000 0.280 175 R C -0.938 175.343 176.300 -0.032 0.000 1.058 175 R CA -0.093 55.968 56.100 -0.065 0.000 1.057 175 R CB 0.452 30.709 30.300 -0.073 0.000 0.973 175 R HN 0.569 nan 8.270 nan 0.000 0.438 176 I N 3.928 124.529 120.570 0.052 0.000 2.378 176 I HA 0.207 4.366 4.170 -0.019 0.000 0.291 176 I C 0.512 176.699 176.117 0.117 0.000 0.992 176 I CA -0.688 60.694 61.300 0.136 0.000 1.154 176 I CB 2.032 40.162 38.000 0.216 0.000 1.315 176 I HN 0.757 nan 8.210 nan 0.000 0.448 177 T N -0.164 114.467 114.554 0.129 0.000 2.923 177 T HA 0.203 4.541 4.350 -0.019 0.000 0.281 177 T C 0.746 175.522 174.700 0.126 0.000 0.995 177 T CA -0.710 61.447 62.100 0.094 0.000 0.985 177 T CB 1.387 70.290 68.868 0.058 0.000 1.114 177 T HN 0.662 nan 8.240 nan 0.000 0.548 178 D N 0.014 120.462 120.400 0.080 0.000 2.378 178 D HA -0.069 4.559 4.640 -0.019 0.000 0.227 178 D C 0.651 176.989 176.300 0.064 0.000 1.012 178 D CA 0.135 54.177 54.000 0.070 0.000 0.905 178 D CB -0.403 40.404 40.800 0.012 0.000 0.895 178 D HN 0.441 nan 8.370 nan 0.000 0.532 179 N N 0.073 118.834 118.700 0.101 0.000 2.268 179 N HA 0.142 4.870 4.740 -0.019 0.000 0.204 179 N C 0.185 175.859 175.510 0.273 0.000 1.124 179 N CA 0.139 53.266 53.050 0.128 0.000 0.838 179 N CB 0.444 38.963 38.487 0.053 0.000 0.994 179 N HN 0.508 nan 8.380 nan 0.000 0.489 180 M N -0.936 118.862 119.600 0.329 0.000 2.575 180 M HA 0.598 5.067 4.480 -0.019 0.000 0.284 180 M C -1.343 175.207 176.300 0.417 0.000 1.253 180 M CA -1.149 54.361 55.300 0.350 0.000 0.861 180 M CB 2.424 35.232 32.600 0.347 0.000 1.733 180 M HN -0.131 nan 8.290 nan 0.000 0.462 181 F N -0.090 119.948 119.950 0.147 0.000 2.664 181 F HA 0.937 5.452 4.527 -0.021 0.000 0.317 181 F C -1.113 174.589 175.800 -0.163 0.000 1.108 181 F CA -1.148 56.845 58.000 -0.011 0.000 0.957 181 F CB 1.114 40.022 39.000 -0.153 0.000 1.365 181 F HN 1.073 nan 8.300 nan 0.000 0.475 182 c N 1.679 120.164 118.600 -0.191 0.000 2.779 182 c HA 1.021 5.579 4.570 -0.019 0.000 0.314 182 c C -0.667 173.278 174.090 -0.241 0.000 1.231 182 c CA -0.029 55.957 56.329 -0.573 0.000 1.652 182 c CB 0.786 42.528 42.510 -1.280 0.000 2.198 182 c HN 1.550 nan 8.230 nan 0.000 0.483 183 A N 1.670 124.402 122.820 -0.147 0.000 2.515 183 A HA 0.755 5.063 4.320 -0.019 0.000 0.298 183 A C -1.605 176.048 177.584 0.115 0.000 1.059 183 A CA -0.454 51.570 52.037 -0.022 0.000 0.698 183 A CB 0.721 19.723 19.000 0.004 0.000 1.289 183 A HN 0.913 nan 8.150 nan 0.000 0.404 184 Y N 1.117 121.532 120.300 0.192 0.000 2.336 184 Y HA 0.262 4.815 4.550 0.004 0.000 0.331 184 Y C 1.503 177.528 175.900 0.209 0.000 1.211 184 Y CA 0.246 58.445 58.100 0.165 0.000 1.346 184 Y CB 1.165 39.676 38.460 0.085 0.000 1.271 184 Y HN 0.735 nan 8.280 nan 0.000 0.538 185 K N 1.549 122.184 120.400 0.392 0.000 2.459 185 K HA 0.016 4.325 4.320 -0.019 0.000 0.193 185 K C 0.022 176.726 176.600 0.173 0.000 1.030 185 K CA 0.133 56.607 56.287 0.310 0.000 1.026 185 K CB -0.003 32.651 32.500 0.256 0.000 0.809 185 K HN 0.628 nan 8.250 nan 0.000 0.504 186 K N 0.960 121.115 120.400 -0.407 0.000 2.734 186 K HA -0.265 4.044 4.320 -0.019 0.000 0.553 186 K C -0.160 176.213 176.600 -0.378 0.000 2.461 186 K CA 1.134 57.067 56.287 -0.590 0.000 1.892 186 K CB -0.081 31.636 32.500 -1.304 0.000 1.781 186 K HN 0.210 nan 8.250 nan 0.000 0.604 187 R N -0.568 119.845 120.500 -0.144 0.000 2.987 187 R HA 0.782 5.111 4.340 -0.019 0.000 0.248 187 R C -0.439 175.978 176.300 0.194 0.000 1.264 187 R CA -0.735 55.405 56.100 0.068 0.000 1.026 187 R CB 2.198 32.510 30.300 0.020 0.000 1.286 187 R HN 0.849 nan 8.270 nan 0.000 0.483 188 G N 0.851 109.750 108.800 0.166 0.000 2.351 188 G HA2 0.269 4.217 3.960 -0.019 0.000 0.472 188 G HA3 0.269 4.217 3.960 -0.019 0.000 0.472 188 G C -2.054 172.927 174.900 0.136 0.000 1.570 188 G CA -0.651 44.543 45.100 0.157 0.000 0.921 188 G HN 0.569 nan 8.290 nan 0.000 0.674 189 D N -0.514 119.950 120.400 0.107 0.000 2.742 189 D HA 0.742 5.370 4.640 -0.019 0.000 0.262 189 D C 0.322 176.683 176.300 0.101 0.000 1.240 189 D CA 0.669 54.733 54.000 0.106 0.000 0.752 189 D CB 1.587 42.426 40.800 0.065 0.000 1.290 189 D HN 1.191 nan 8.370 nan 0.000 0.420 190 A N 0.168 123.057 122.820 0.115 0.000 2.259 190 A HA 0.731 5.039 4.320 -0.019 0.000 0.278 190 A C 0.081 177.702 177.584 0.062 0.000 1.107 190 A CA -0.115 51.980 52.037 0.096 0.000 0.828 190 A CB 0.662 19.722 19.000 0.100 0.000 1.111 190 A HN 0.693 nan 8.150 nan 0.000 0.498 191 c N -1.301 117.337 118.600 0.063 0.000 3.292 191 c HA 0.544 5.102 4.570 -0.019 0.000 0.369 191 c C -0.120 174.014 174.090 0.074 0.000 1.664 191 c CA -0.493 55.874 56.329 0.063 0.000 1.204 191 c CB 0.777 43.324 42.510 0.062 0.000 1.978 191 c HN 1.040 nan 8.230 nan 0.000 0.435 192 E N 0.200 120.447 120.200 0.077 0.000 2.529 192 E HA 0.347 4.685 4.350 -0.019 0.000 0.259 192 E C 1.030 177.679 176.600 0.081 0.000 0.966 192 E CA 1.520 57.971 56.400 0.084 0.000 0.937 192 E CB 0.058 29.807 29.700 0.081 0.000 0.923 192 E HN 1.479 nan 8.360 nan 0.000 0.468 193 G N 4.459 113.309 108.800 0.083 0.000 2.217 193 G HA2 -0.236 3.712 3.960 -0.019 0.000 0.246 193 G HA3 -0.236 3.712 3.960 -0.019 0.000 0.246 193 G C 0.566 175.516 174.900 0.084 0.000 0.990 193 G CA 0.288 45.431 45.100 0.072 0.000 0.627 193 G HN 0.685 nan 8.290 nan 0.000 0.522 194 D N 0.895 121.350 120.400 0.091 0.000 2.360 194 D HA 0.197 4.825 4.640 -0.019 0.000 0.210 194 D C 1.246 177.604 176.300 0.096 0.000 1.047 194 D CA 0.578 54.636 54.000 0.096 0.000 0.854 194 D CB 0.217 41.071 40.800 0.089 0.000 0.936 194 D HN 0.354 nan 8.370 nan 0.000 0.514 195 S N -0.304 115.456 115.700 0.101 0.000 2.573 195 S HA 0.261 4.720 4.470 -0.019 0.000 0.297 195 S C 1.583 176.192 174.600 0.014 0.000 1.280 195 S CA 0.875 59.134 58.200 0.098 0.000 1.061 195 S CB 0.899 64.202 63.200 0.171 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.096 110.901 108.800 0.009 0.000 2.253 196 G HA2 -0.195 3.753 3.960 -0.019 0.000 0.251 196 G HA3 -0.195 3.753 3.960 -0.019 0.000 0.251 196 G C 0.437 175.397 174.900 0.100 0.000 0.998 196 G CA -0.023 45.084 45.100 0.013 0.000 0.621 196 G HN 1.142 nan 8.290 nan 0.000 0.524 197 G N 0.921 109.799 108.800 0.129 0.000 2.634 197 G HA2 0.593 4.541 3.960 -0.019 0.000 0.255 197 G HA3 0.593 4.541 3.960 -0.019 0.000 0.255 197 G C -1.874 173.159 174.900 0.222 0.000 1.205 197 G CA -0.160 45.042 45.100 0.170 0.000 0.884 197 G HN 0.392 nan 8.290 nan 0.000 0.549 198 P HA 0.350 nan 4.420 nan 0.000 0.284 198 P C -1.505 175.980 177.300 0.307 0.000 1.258 198 P CA -0.581 62.681 63.100 0.270 0.000 0.824 198 P CB 1.645 33.488 31.700 0.237 0.000 1.038 199 F N 3.654 123.706 119.950 0.170 0.000 2.445 199 F HA 0.412 4.926 4.527 -0.022 0.000 0.348 199 F C -0.787 175.087 175.800 0.124 0.000 1.125 199 F CA -0.744 57.312 58.000 0.092 0.000 0.983 199 F CB 0.862 39.825 39.000 -0.061 0.000 1.198 199 F HN 0.172 nan 8.300 nan 0.000 0.436 200 V N 4.244 124.140 119.914 -0.030 0.000 2.919 200 V HA 0.727 4.835 4.120 -0.019 0.000 0.316 200 V C -0.716 175.449 176.094 0.119 0.000 1.077 200 V CA -0.905 61.478 62.300 0.137 0.000 0.977 200 V CB 2.072 34.030 31.823 0.225 0.000 1.039 200 V HN 0.820 nan 8.190 nan 0.000 0.441 201 M N 2.629 122.361 119.600 0.220 0.000 2.446 201 M HA 0.520 4.989 4.480 -0.019 0.000 0.294 201 M C -0.876 175.375 176.300 -0.083 0.000 1.158 201 M CA -0.557 54.788 55.300 0.074 0.000 0.899 201 M CB 2.744 35.374 32.600 0.050 0.000 1.687 201 M HN 0.798 nan 8.290 nan 0.000 0.455 202 K N 1.457 121.546 120.400 -0.518 0.000 2.264 202 K HA 0.343 4.651 4.320 -0.019 0.000 0.277 202 K C 0.256 176.604 176.600 -0.420 0.000 1.067 202 K CA -0.135 55.593 56.287 -0.931 0.000 0.900 202 K CB 1.372 32.922 32.500 -1.583 0.000 1.124 202 K HN 0.747 nan 8.250 nan 0.000 0.469 203 S N 3.801 119.376 115.700 -0.208 0.000 2.110 203 S HA -0.172 4.286 4.470 -0.019 0.000 0.152 203 S C 0.821 175.332 174.600 -0.149 0.000 1.404 203 S CA 1.228 59.362 58.200 -0.110 0.000 2.390 203 S CB -0.374 62.860 63.200 0.057 0.000 0.276 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 0.551 119.247 118.700 -0.006 0.000 2.300 204 N HA -0.386 4.342 4.740 -0.019 0.000 0.235 204 N C 0.086 175.594 175.510 -0.004 0.000 1.305 204 N CA 1.264 54.322 53.050 0.012 0.000 0.781 204 N CB -1.618 36.901 38.487 0.053 0.000 1.217 204 N HN 0.705 nan 8.380 nan 0.000 0.603 205 N N -1.580 117.093 118.700 -0.045 0.000 2.778 205 N HA -0.191 4.537 4.740 -0.019 0.000 0.249 205 N C -0.874 174.569 175.510 -0.113 0.000 1.069 205 N CA 1.457 54.451 53.050 -0.093 0.000 0.831 205 N CB -0.496 37.961 38.487 -0.051 0.000 1.142 205 N HN 0.555 nan 8.380 nan 0.000 0.573 206 R N -0.754 119.699 120.500 -0.079 0.000 2.536 206 R HA 0.382 4.711 4.340 -0.019 0.000 0.279 206 R C -0.583 175.591 176.300 -0.210 0.000 1.001 206 R CA -0.528 55.503 56.100 -0.115 0.000 1.027 206 R CB 0.675 30.854 30.300 -0.202 0.000 1.096 206 R HN 0.101 nan 8.270 nan 0.000 0.502 207 W N 1.667 122.846 121.300 -0.202 0.000 2.316 207 W HA 0.263 4.910 4.660 -0.022 0.000 0.311 207 W C -0.442 175.780 176.519 -0.496 0.000 1.217 207 W CA 0.099 57.305 57.345 -0.231 0.000 1.199 207 W CB 0.505 29.817 29.460 -0.246 0.000 1.202 207 W HN 0.403 nan 8.180 nan 0.000 0.528 208 Y N 1.209 121.503 120.300 -0.011 0.000 2.409 208 Y HA 0.211 4.749 4.550 -0.020 0.000 0.343 208 Y C 0.147 176.033 175.900 -0.023 0.000 0.973 208 Y CA -1.314 56.753 58.100 -0.054 0.000 1.064 208 Y CB 1.879 40.317 38.460 -0.035 0.000 1.207 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.487 123.349 119.800 0.103 0.000 2.406 209 Q HA 0.192 4.521 4.340 -0.019 0.000 0.242 209 Q C 0.038 176.178 176.000 0.233 0.000 1.036 209 Q CA -0.373 55.507 55.803 0.128 0.000 0.904 209 Q CB 0.546 29.317 28.738 0.055 0.000 1.244 209 Q HN 0.754 nan 8.270 nan 0.000 0.478 210 M N 1.745 121.520 119.600 0.293 0.000 2.435 210 M HA 0.262 4.730 4.480 -0.019 0.000 0.265 210 M C 0.775 177.280 176.300 0.341 0.000 1.104 210 M CA 0.595 56.035 55.300 0.234 0.000 1.140 210 M CB -0.041 32.634 32.600 0.124 0.000 1.372 210 M HN 0.567 nan 8.290 nan 0.000 0.456 211 G N 0.022 109.106 108.800 0.474 0.000 2.708 211 G HA2 0.727 4.676 3.960 -0.019 0.000 0.289 211 G HA3 0.727 4.676 3.960 -0.019 0.000 0.289 211 G C -1.518 173.609 174.900 0.377 0.000 1.416 211 G CA -0.627 44.737 45.100 0.439 0.000 0.829 211 G HN 0.126 nan 8.290 nan 0.000 0.480 212 I N 0.372 121.129 120.570 0.312 0.000 2.498 212 I HA 0.277 4.436 4.170 -0.019 0.000 0.290 212 I C -0.055 176.203 176.117 0.235 0.000 1.032 212 I CA -1.084 60.381 61.300 0.274 0.000 1.073 212 I CB 2.441 40.560 38.000 0.199 0.000 1.251 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 5.000 125.046 119.914 0.219 0.000 2.475 213 V HA -0.042 4.067 4.120 -0.019 0.000 0.292 213 V C 0.881 176.986 176.094 0.018 0.000 1.003 213 V CA 0.801 63.091 62.300 -0.017 0.000 1.120 213 V CB 0.689 32.554 31.823 0.070 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.354 120.998 115.700 -0.092 0.000 2.877 214 S HA 0.316 4.774 4.470 -0.019 0.000 0.230 214 S C 0.031 174.798 174.600 0.278 0.000 0.999 214 S CA -0.043 58.279 58.200 0.203 0.000 0.866 214 S CB 0.485 63.819 63.200 0.223 0.000 0.819 214 S HN 0.859 nan 8.310 nan 0.000 0.607 215 W N -0.118 121.143 121.300 -0.064 0.000 3.025 215 W HA 0.677 5.327 4.660 -0.017 0.000 0.343 215 W C -0.491 176.039 176.519 0.018 0.000 1.246 215 W CA -0.664 56.640 57.345 -0.068 0.000 1.178 215 W CB 0.375 29.763 29.460 -0.119 0.000 1.463 215 W HN 0.478 nan 8.180 nan 0.000 0.578 216 G N 0.274 109.250 108.800 0.292 0.000 2.559 216 G HA2 0.489 4.438 3.960 -0.019 0.000 0.291 216 G HA3 0.489 4.438 3.960 -0.019 0.000 0.291 216 G C -2.054 173.001 174.900 0.258 0.000 1.424 216 G CA -0.827 44.387 45.100 0.191 0.000 0.786 216 G HN 0.495 nan 8.290 nan 0.000 0.485 220 c N 0.614 119.235 118.600 0.034 0.000 3.246 220 c HA 0.812 5.370 4.570 -0.019 0.000 0.204 220 c C 0.165 174.263 174.090 0.014 0.000 1.879 220 c CA -0.605 55.742 56.329 0.029 0.000 1.318 220 c CB -1.396 41.139 42.510 0.041 0.000 2.288 220 c HN 0.631 nan 8.230 nan 0.000 0.530 221 R N 0.148 120.622 120.500 -0.044 0.000 3.197 221 R HA 0.154 4.483 4.340 -0.019 0.000 0.261 221 R C -2.132 174.113 176.300 -0.092 0.000 1.015 221 R CA -0.727 55.343 56.100 -0.050 0.000 0.949 221 R CB 0.650 30.929 30.300 -0.035 0.000 1.256 221 R HN 0.174 nan 8.270 nan 0.000 0.514 222 D N 0.681 121.041 120.400 -0.067 0.000 2.458 222 D HA 0.235 4.864 4.640 -0.019 0.000 0.243 222 D C 1.386 177.624 176.300 -0.104 0.000 1.146 222 D CA 2.149 56.102 54.000 -0.078 0.000 0.877 222 D CB 1.006 41.786 40.800 -0.034 0.000 1.176 222 D HN 0.764 nan 8.370 nan 0.000 0.461 223 G N 1.636 110.333 108.800 -0.170 0.000 2.176 223 G HA2 -0.241 3.707 3.960 -0.019 0.000 0.253 223 G HA3 -0.241 3.707 3.960 -0.019 0.000 0.253 223 G C 0.348 175.103 174.900 -0.241 0.000 0.979 223 G CA 0.143 45.167 45.100 -0.127 0.000 0.641 223 G HN 0.422 nan 8.290 nan 0.000 0.530 224 K N -0.511 119.632 120.400 -0.428 0.000 2.221 224 K HA 0.808 5.117 4.320 -0.019 0.000 0.243 224 K C -0.812 175.340 176.600 -0.748 0.000 0.968 224 K CA -0.671 55.421 56.287 -0.326 0.000 0.846 224 K CB 1.623 34.065 32.500 -0.096 0.000 1.141 224 K HN 0.219 nan 8.250 nan 0.000 0.434 225 Y N -1.558 118.742 120.300 -0.001 0.000 2.609 225 Y HA 0.460 4.999 4.550 -0.017 0.000 0.342 225 Y C 0.695 176.439 175.900 -0.261 0.000 1.058 225 Y CA -1.144 56.865 58.100 -0.150 0.000 1.055 225 Y CB 1.967 40.250 38.460 -0.295 0.000 1.292 225 Y HN 0.686 nan 8.280 nan 0.000 0.476 226 G N 0.774 109.497 108.800 -0.129 0.000 2.395 226 G HA2 0.513 4.462 3.960 -0.019 0.000 0.283 226 G HA3 0.513 4.462 3.960 -0.019 0.000 0.283 226 G C -1.561 172.904 174.900 -0.725 0.000 1.178 226 G CA -0.196 44.727 45.100 -0.296 0.000 0.837 226 G HN 0.307 nan 8.290 nan 0.000 0.518 227 F N 0.231 119.645 119.950 -0.894 0.000 2.450 227 F HA 0.580 5.096 4.527 -0.018 0.000 0.332 227 F C -0.491 174.643 175.800 -1.109 0.000 1.093 227 F CA -0.418 56.982 58.000 -0.999 0.000 1.003 227 F CB 2.139 40.129 39.000 -1.684 0.000 1.151 227 F HN 0.319 nan 8.300 nan 0.000 0.474 228 Y N -0.153 119.764 120.300 -0.638 0.000 2.477 228 Y HA 0.389 4.926 4.550 -0.022 0.000 0.347 228 Y C 0.130 175.777 175.900 -0.422 0.000 0.981 228 Y CA -1.437 56.276 58.100 -0.645 0.000 1.033 228 Y CB 1.662 39.355 38.460 -1.279 0.000 1.245 228 Y HN 0.406 nan 8.280 nan 0.000 0.455 229 T N 2.765 117.337 114.554 0.030 0.000 2.888 229 T HA -0.051 4.288 4.350 -0.019 0.000 0.301 229 T C -0.169 174.702 174.700 0.284 0.000 1.001 229 T CA 0.046 62.248 62.100 0.171 0.000 1.147 229 T CB -0.200 68.780 68.868 0.186 0.000 0.931 229 T HN 0.456 nan 8.240 nan 0.000 0.541 230 H N 4.646 123.886 119.070 0.283 0.000 3.109 230 H HA 0.166 4.710 4.556 -0.019 0.000 0.266 230 H C 1.069 176.565 175.328 0.279 0.000 1.334 230 H CA -0.568 55.716 56.048 0.394 0.000 1.456 230 H CB -0.135 29.824 29.762 0.327 0.000 1.587 230 H HN 0.391 nan 8.280 nan 0.000 0.500 231 V N 5.787 125.969 119.914 0.447 0.000 2.287 231 V HA -0.308 3.800 4.120 -0.019 0.000 0.248 231 V C 2.236 178.547 176.094 0.362 0.000 1.053 231 V CA 1.980 64.496 62.300 0.360 0.000 1.027 231 V CB -0.910 31.096 31.823 0.306 0.000 0.646 231 V HN 0.599 nan 8.190 nan 0.000 0.447 232 F N 1.296 121.449 119.950 0.339 0.000 2.161 232 F HA -0.144 4.371 4.527 -0.020 0.000 0.300 232 F C 2.491 178.390 175.800 0.165 0.000 1.089 232 F CA 1.515 59.656 58.000 0.234 0.000 1.282 232 F CB -0.270 38.859 39.000 0.215 0.000 1.010 232 F HN -0.018 nan 8.300 nan 0.000 0.485 233 R N 0.342 120.826 120.500 -0.027 0.000 2.237 233 R HA 0.017 4.346 4.340 -0.019 0.000 0.219 233 R C 1.521 177.744 176.300 -0.130 0.000 1.080 233 R CA 0.849 56.797 56.100 -0.252 0.000 0.995 233 R CB -0.607 29.514 30.300 -0.299 0.000 0.875 233 R HN 0.387 nan 8.270 nan 0.000 0.462 234 L N 0.067 121.299 121.223 0.014 0.000 2.857 234 L HA 0.188 4.517 4.340 -0.019 0.000 0.249 234 L C 1.748 178.720 176.870 0.168 0.000 1.172 234 L CA -0.226 54.704 54.840 0.150 0.000 0.980 234 L CB 0.205 42.407 42.059 0.239 0.000 1.299 234 L HN -0.153 nan 8.230 nan 0.000 0.535 235 K N 1.620 122.008 120.400 -0.020 0.000 2.103 235 K HA -0.211 4.097 4.320 -0.019 0.000 0.207 235 K C 2.047 178.632 176.600 -0.026 0.000 1.048 235 K CA 1.578 57.844 56.287 -0.034 0.000 0.930 235 K CB 0.004 32.406 32.500 -0.164 0.000 0.716 235 K HN 0.134 nan 8.250 nan 0.000 0.444 236 K N -0.919 119.465 120.400 -0.026 0.000 2.032 236 K HA -0.210 4.098 4.320 -0.019 0.000 0.209 236 K C 2.082 178.693 176.600 0.019 0.000 1.048 236 K CA 1.823 58.105 56.287 -0.008 0.000 0.927 236 K CB -0.469 32.039 32.500 0.012 0.000 0.712 236 K HN 0.362 nan 8.250 nan 0.000 0.441 237 W N 1.718 122.983 121.300 -0.058 0.000 2.358 237 W HA -0.137 4.511 4.660 -0.020 0.000 0.303 237 W C 1.583 178.028 176.519 -0.123 0.000 1.208 237 W CA 1.439 58.718 57.345 -0.110 0.000 1.274 237 W CB -0.269 29.096 29.460 -0.160 0.000 1.138 237 W HN 0.020 nan 8.180 nan 0.000 0.515 238 I N 0.614 121.047 120.570 -0.228 0.000 2.163 238 I HA -0.390 3.769 4.170 -0.019 0.000 0.243 238 I C 2.712 178.487 176.117 -0.570 0.000 1.085 238 I CA 1.457 62.439 61.300 -0.530 0.000 1.347 238 I CB -0.838 37.070 38.000 -0.153 0.000 1.044 238 I HN 0.060 nan 8.210 nan 0.000 0.408 239 Q N 0.792 120.391 119.800 -0.335 0.000 2.096 239 Q HA -0.260 4.069 4.340 -0.019 0.000 0.204 239 Q C 2.173 177.971 176.000 -0.336 0.000 0.982 239 Q CA 1.586 57.217 55.803 -0.286 0.000 0.850 239 Q CB -0.403 28.242 28.738 -0.155 0.000 0.901 239 Q HN 0.494 nan 8.270 nan 0.000 0.422 240 K N 0.297 120.492 120.400 -0.342 0.000 2.032 240 K HA -0.141 4.167 4.320 -0.019 0.000 0.209 240 K C 2.028 178.403 176.600 -0.376 0.000 1.048 240 K CA 1.477 57.588 56.287 -0.293 0.000 0.927 240 K CB 0.049 32.410 32.500 -0.231 0.000 0.712 240 K HN 0.012 nan 8.250 nan 0.000 0.441 241 V N 1.496 120.997 119.914 -0.689 0.000 2.295 241 V HA -0.254 3.855 4.120 -0.019 0.000 0.246 241 V C 2.339 178.012 176.094 -0.703 0.000 1.049 241 V CA 1.846 63.674 62.300 -0.787 0.000 1.024 241 V CB -0.337 30.704 31.823 -1.303 0.000 0.648 241 V HN 0.316 nan 8.190 nan 0.000 0.447 242 I N 0.089 120.145 120.570 -0.857 0.000 2.226 242 I HA -0.224 3.934 4.170 -0.019 0.000 0.245 242 I C 2.287 178.253 176.117 -0.252 0.000 1.100 242 I CA 1.613 62.457 61.300 -0.761 0.000 1.374 242 I CB -0.463 37.082 38.000 -0.759 0.000 1.057 242 I HN 0.314 nan 8.210 nan 0.000 0.413 243 D N 0.114 120.381 120.400 -0.223 0.000 2.117 243 D HA -0.232 4.396 4.640 -0.019 0.000 0.198 243 D C 2.078 178.330 176.300 -0.080 0.000 0.982 243 D CA 1.188 55.121 54.000 -0.112 0.000 0.828 243 D CB -0.241 40.492 40.800 -0.112 0.000 0.967 243 D HN 0.425 nan 8.370 nan 0.000 0.464 244 Q N -1.027 118.722 119.800 -0.086 0.000 2.187 244 Q HA -0.063 4.265 4.340 -0.019 0.000 0.199 244 Q C 0.848 176.710 176.000 -0.230 0.000 0.957 244 Q CA 0.888 56.622 55.803 -0.114 0.000 0.857 244 Q CB 0.116 28.843 28.738 -0.018 0.000 0.929 244 Q HN 0.179 nan 8.270 nan 0.000 0.453 245 F N -0.734 119.196 119.950 -0.033 0.000 2.688 245 F HA 0.418 4.933 4.527 -0.019 0.000 0.310 245 F C 0.764 176.723 175.800 0.264 0.000 1.098 245 F CA 0.468 58.544 58.000 0.127 0.000 1.228 245 F CB 1.494 40.578 39.000 0.140 0.000 1.042 245 F HN 0.190 nan 8.300 nan 0.000 0.557 246 G N -0.037 108.974 108.800 0.353 0.000 2.409 246 G HA2 0.354 4.302 3.960 -0.019 0.000 0.421 246 G HA3 0.354 4.302 3.960 -0.019 0.000 0.421 246 G C -0.064 175.134 174.900 0.497 0.000 1.259 246 G CA -0.077 45.220 45.100 0.328 0.000 1.011 246 G HN 0.609 nan 8.290 nan 0.000 0.497 247 E N 0.000 120.371 120.200 0.284 0.000 2.725 247 E HA 0.000 4.338 4.350 -0.019 0.000 0.291 247 E CA 0.000 56.548 56.400 0.246 0.000 0.976 247 E CB 0.000 29.720 29.700 0.034 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440