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 2znm_1_C DATA FIRST_RESID 3 DATA SEQUENCE LTEGEDYLVL DKPIPQEQSG KIEVLEFFGY FCVHCHHFDP LLLKLGKALP DATA SEQUENCE SDAYLRTEHV VWQPEXLGLA RXAAAVNLSG LKYQANPAVF KAVYEQKIRL DATA SEQUENCE ENRSVAGKWA LSQKGFDGKK LXRAYDSPEA AAAALKXQKL TEQYRIDSTP DATA SEQUENCE TVIVGGKYRV IFNNGFDGGV HTIKELVAKV REERKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.977 176.870 0.178 0.000 1.165 3 L CA 0.000 54.914 54.840 0.124 0.000 0.813 3 L CB 0.000 42.061 42.059 0.004 0.000 0.961 4 T N 0.550 115.196 114.554 0.153 0.000 2.786 4 T HA 0.259 4.609 4.350 0.000 0.000 0.283 4 T C -0.292 174.332 174.700 -0.127 0.000 0.992 4 T CA -0.505 61.623 62.100 0.048 0.000 0.954 4 T CB 2.232 71.103 68.868 0.005 0.000 0.934 4 T HN 0.490 nan 8.240 nan 0.000 0.440 5 E N 1.642 121.653 120.200 -0.315 0.000 2.376 5 E HA 0.338 4.688 4.350 0.000 0.000 0.266 5 E C 1.202 177.563 176.600 -0.399 0.000 1.009 5 E CA 0.918 56.840 56.400 -0.797 0.000 0.902 5 E CB 0.074 29.443 29.700 -0.552 0.000 0.972 5 E HN 0.985 nan 8.360 nan 0.000 0.439 6 G N 3.915 112.481 108.800 -0.389 0.000 2.232 6 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 6 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 6 G C 0.722 175.549 174.900 -0.122 0.000 0.996 6 G CA 0.583 45.570 45.100 -0.189 0.000 0.626 6 G HN 0.679 nan 8.290 nan 0.000 0.509 7 E N -0.220 119.906 120.200 -0.123 0.000 2.399 7 E HA 0.249 4.599 4.350 0.000 0.000 0.206 7 E C 1.379 177.964 176.600 -0.025 0.000 0.812 7 E CA 0.866 57.234 56.400 -0.053 0.000 1.138 7 E CB 0.056 29.736 29.700 -0.033 0.000 1.140 7 E HN 0.325 nan 8.360 nan 0.000 0.536 8 D N -0.192 120.199 120.400 -0.016 0.000 2.469 8 D HA 0.098 4.738 4.640 0.000 0.000 0.213 8 D C 0.051 176.413 176.300 0.104 0.000 1.135 8 D CA -0.196 53.824 54.000 0.034 0.000 0.834 8 D CB -0.019 40.817 40.800 0.060 0.000 1.009 8 D HN 0.426 nan 8.370 nan 0.000 0.507 9 Y N -1.557 118.716 120.300 -0.045 0.000 2.656 9 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 9 Y C -2.325 173.591 175.900 0.026 0.000 1.179 9 Y CA -1.601 56.484 58.100 -0.025 0.000 1.050 9 Y CB 0.995 39.431 38.460 -0.041 0.000 1.308 9 Y HN -0.173 nan 8.280 nan 0.000 0.456 10 L N 2.599 123.914 121.223 0.153 0.000 2.401 10 L HA 0.686 5.026 4.340 0.000 0.000 0.266 10 L C -1.034 175.998 176.870 0.270 0.000 0.991 10 L CA -1.480 53.404 54.840 0.073 0.000 0.818 10 L CB 2.464 44.552 42.059 0.049 0.000 1.321 10 L HN 0.634 nan 8.230 nan 0.000 0.413 11 V N 3.624 123.667 119.914 0.214 0.000 2.488 11 V HA 0.233 4.353 4.120 0.000 0.000 0.277 11 V C 0.381 176.503 176.094 0.048 0.000 1.046 11 V CA -0.479 61.919 62.300 0.163 0.000 0.986 11 V CB 0.986 32.905 31.823 0.160 0.000 0.989 11 V HN 0.469 nan 8.190 nan 0.000 0.475 12 L N 3.442 124.658 121.223 -0.012 0.000 2.380 12 L HA 0.227 4.567 4.340 0.000 0.000 0.273 12 L C 1.382 178.253 176.870 0.003 0.000 1.138 12 L CA -0.307 54.536 54.840 0.005 0.000 0.832 12 L CB 0.370 42.425 42.059 -0.005 0.000 1.124 12 L HN 0.613 nan 8.230 nan 0.000 0.454 13 D N 1.597 122.015 120.400 0.029 0.000 2.104 13 D HA -0.088 4.552 4.640 0.000 0.000 0.194 13 D C 0.355 176.677 176.300 0.037 0.000 0.994 13 D CA 1.646 55.663 54.000 0.029 0.000 0.830 13 D CB 0.331 41.150 40.800 0.032 0.000 0.959 13 D HN 0.403 nan 8.370 nan 0.000 0.452 14 K N 1.253 121.698 120.400 0.074 0.000 2.483 14 K HA 0.319 4.639 4.320 0.000 0.000 0.256 14 K C -2.495 174.184 176.600 0.131 0.000 0.961 14 K CA -1.618 54.737 56.287 0.114 0.000 0.873 14 K CB 2.583 35.175 32.500 0.152 0.000 1.107 14 K HN 0.017 nan 8.250 nan 0.000 0.432 15 P HA 0.193 nan 4.420 nan 0.000 0.275 15 P C -0.303 176.947 177.300 -0.082 0.000 1.228 15 P CA -0.221 62.852 63.100 -0.044 0.000 0.786 15 P CB 0.794 32.457 31.700 -0.062 0.000 0.927 16 I N 4.112 124.519 120.570 -0.271 0.000 2.325 16 I HA 0.190 4.360 4.170 0.000 0.000 0.291 16 I C -1.705 174.328 176.117 -0.140 0.000 1.019 16 I CA -2.391 58.663 61.300 -0.410 0.000 1.302 16 I CB 0.783 38.442 38.000 -0.568 0.000 1.401 16 I HN 0.173 nan 8.210 nan 0.000 0.485 17 P HA 0.032 nan 4.420 nan 0.000 0.264 17 P C -0.780 176.525 177.300 0.007 0.000 1.193 17 P CA -0.054 63.051 63.100 0.008 0.000 0.763 17 P CB 0.508 32.238 31.700 0.050 0.000 0.810 18 Q N 1.611 121.427 119.800 0.026 0.000 2.454 18 Q HA 0.030 4.370 4.340 0.000 0.000 0.247 18 Q C 1.349 177.408 176.000 0.098 0.000 1.028 18 Q CA -0.054 55.794 55.803 0.075 0.000 0.910 18 Q CB 0.670 29.481 28.738 0.122 0.000 1.276 18 Q HN 0.474 nan 8.270 nan 0.000 0.489 19 E N 0.459 120.752 120.200 0.156 0.000 2.106 19 E HA -0.172 4.179 4.350 0.000 0.000 0.192 19 E C -0.200 176.406 176.600 0.010 0.000 0.984 19 E CA 1.017 57.466 56.400 0.081 0.000 0.806 19 E CB 0.315 30.066 29.700 0.085 0.000 0.750 19 E HN 0.431 nan 8.360 nan 0.000 0.458 20 Q N 0.188 120.007 119.800 0.032 0.000 2.292 20 Q HA 0.298 4.638 4.340 0.000 0.000 0.270 20 Q C -1.224 174.804 176.000 0.047 0.000 1.024 20 Q CA -0.459 55.303 55.803 -0.068 0.000 0.768 20 Q CB 2.437 30.971 28.738 -0.340 0.000 1.250 20 Q HN -0.080 nan 8.270 nan 0.000 0.447 21 S N 0.417 116.130 115.700 0.021 0.000 2.593 21 S HA 0.526 4.996 4.470 0.000 0.000 0.269 21 S C 1.166 175.783 174.600 0.028 0.000 1.334 21 S CA 0.326 58.547 58.200 0.034 0.000 1.015 21 S CB 0.950 64.161 63.200 0.018 0.000 0.912 21 S HN 1.029 nan 8.310 nan 0.000 0.541 22 G N 0.629 109.451 108.800 0.037 0.000 2.199 22 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 22 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 22 G C -0.098 174.833 174.900 0.051 0.000 0.982 22 G CA 0.371 45.489 45.100 0.031 0.000 0.632 22 G HN 0.613 nan 8.290 nan 0.000 0.529 23 K N -0.762 119.698 120.400 0.099 0.000 2.466 23 K HA 0.717 5.037 4.320 0.000 0.000 0.260 23 K C -0.629 176.074 176.600 0.171 0.000 1.011 23 K CA -1.095 55.287 56.287 0.158 0.000 0.871 23 K CB 1.835 34.482 32.500 0.245 0.000 1.404 23 K HN 0.089 nan 8.250 nan 0.000 0.450 24 I N 1.657 122.288 120.570 0.102 0.000 2.304 24 I HA 0.145 4.315 4.170 0.000 0.000 0.291 24 I C 0.090 176.079 176.117 -0.213 0.000 1.018 24 I CA -0.208 61.082 61.300 -0.017 0.000 1.260 24 I CB 1.175 39.156 38.000 -0.032 0.000 1.390 24 I HN 0.483 nan 8.210 nan 0.000 0.475 25 E N 6.258 126.257 120.200 -0.334 0.000 2.227 25 E HA 0.394 4.744 4.350 0.000 0.000 0.282 25 E C -1.323 175.016 176.600 -0.435 0.000 1.015 25 E CA -0.635 55.305 56.400 -0.766 0.000 0.823 25 E CB 1.429 30.792 29.700 -0.561 0.000 1.081 25 E HN 0.375 nan 8.360 nan 0.000 0.396 26 V N 6.527 126.172 119.914 -0.448 0.000 2.294 26 V HA 0.197 4.318 4.120 0.000 0.000 0.272 26 V C -0.392 175.582 176.094 -0.199 0.000 1.027 26 V CA -0.723 61.437 62.300 -0.233 0.000 0.823 26 V CB 0.705 32.431 31.823 -0.163 0.000 1.030 26 V HN 0.573 nan 8.190 nan 0.000 0.457 27 L N 4.545 125.677 121.223 -0.152 0.000 2.275 27 L HA 0.595 4.935 4.340 0.000 0.000 0.288 27 L C -0.115 176.697 176.870 -0.097 0.000 1.046 27 L CA 0.336 55.078 54.840 -0.163 0.000 0.805 27 L CB 1.282 43.219 42.059 -0.203 0.000 1.193 27 L HN 0.718 nan 8.230 nan 0.000 0.426 28 E N 4.635 124.769 120.200 -0.109 0.000 2.155 28 E HA 0.285 4.635 4.350 0.000 0.000 0.264 28 E C -1.483 175.101 176.600 -0.027 0.000 0.886 28 E CA -0.681 55.727 56.400 0.014 0.000 0.752 28 E CB 0.746 30.481 29.700 0.058 0.000 1.133 28 E HN 0.578 nan 8.360 nan 0.000 0.414 29 F N 5.422 125.452 119.950 0.133 0.000 2.438 29 F HA 0.287 4.814 4.527 0.000 0.000 0.356 29 F C 0.220 176.080 175.800 0.100 0.000 1.099 29 F CA -0.298 57.758 58.000 0.092 0.000 1.185 29 F CB 0.382 39.417 39.000 0.058 0.000 1.115 29 F HN 0.369 nan 8.300 nan 0.000 0.526 30 F N 0.662 120.561 119.950 -0.085 0.000 2.706 30 F HA 1.004 5.531 4.527 0.000 0.000 0.328 30 F C -0.553 174.820 175.800 -0.712 0.000 1.123 30 F CA -1.709 56.138 58.000 -0.256 0.000 0.978 30 F CB 1.328 40.215 39.000 -0.188 0.000 1.404 30 F HN 0.531 nan 8.300 nan 0.000 0.497 31 G N -0.654 107.458 108.800 -1.148 0.000 2.696 31 G HA2 0.422 4.382 3.960 0.000 0.000 0.295 31 G HA3 0.422 4.382 3.960 0.000 0.000 0.295 31 G C -1.646 172.615 174.900 -1.065 0.000 1.398 31 G CA -0.663 43.189 45.100 -2.081 0.000 0.920 31 G HN 0.676 nan 8.290 nan 0.000 0.492 32 Y N 0.836 120.796 120.300 -0.567 0.000 2.616 32 Y HA 0.053 4.603 4.550 0.000 0.000 0.296 32 Y C 2.123 178.074 175.900 0.086 0.000 1.154 32 Y CA 0.446 58.383 58.100 -0.272 0.000 1.325 32 Y CB -0.270 38.020 38.460 -0.284 0.000 1.007 32 Y HN 0.607 nan 8.280 nan 0.000 0.542 33 F N -3.712 116.443 119.950 0.343 0.000 2.797 33 F HA 0.273 4.800 4.527 0.000 0.000 0.302 33 F C 0.586 176.545 175.800 0.264 0.000 1.130 33 F CA -1.646 56.549 58.000 0.325 0.000 1.387 33 F CB -1.517 37.599 39.000 0.194 0.000 1.107 33 F HN -0.245 nan 8.300 nan 0.000 0.577 34 C N 3.016 122.413 119.300 0.162 0.000 2.566 34 C HA 0.432 4.892 4.460 0.000 0.000 0.393 34 C C 0.785 175.670 174.990 -0.174 0.000 1.309 34 C CA -1.031 58.010 59.018 0.038 0.000 1.801 34 C CB -0.348 27.394 27.740 0.004 0.000 2.493 34 C HN 0.192 nan 8.230 nan 0.000 0.575 35 V N 5.301 125.010 119.914 -0.341 0.000 2.461 35 V HA 0.260 4.380 4.120 0.000 0.000 0.275 35 V C -0.012 175.724 176.094 -0.596 0.000 1.047 35 V CA -0.056 61.899 62.300 -0.575 0.000 0.955 35 V CB 0.213 31.705 31.823 -0.552 0.000 0.988 35 V HN 0.890 nan 8.190 nan 0.000 0.471 36 H N 1.867 120.802 119.070 -0.227 0.000 2.637 36 H HA 0.269 4.825 4.556 0.000 0.000 0.363 36 H C 0.739 175.849 175.328 -0.363 0.000 1.131 36 H CA -0.589 55.279 56.048 -0.301 0.000 1.183 36 H CB 1.649 31.173 29.762 -0.397 0.000 1.637 36 H HN 0.740 nan 8.280 nan 0.000 0.531 37 C N 1.999 121.144 119.300 -0.259 0.000 2.376 37 C HA -0.206 4.254 4.460 0.000 0.000 0.275 37 C C 1.497 176.197 174.990 -0.483 0.000 1.200 37 C CA 1.162 59.948 59.018 -0.386 0.000 1.756 37 C CB -0.640 26.862 27.740 -0.397 0.000 2.050 37 C HN 0.807 nan 8.230 nan 0.000 0.460 38 H N -1.260 117.649 119.070 -0.268 0.000 2.487 38 H HA 0.186 4.742 4.556 0.000 0.000 0.290 38 H C 0.236 175.644 175.328 0.134 0.000 1.081 38 H CA 0.334 56.358 56.048 -0.039 0.000 1.116 38 H CB -0.433 29.410 29.762 0.135 0.000 1.560 38 H HN 0.689 nan 8.280 nan 0.000 0.548 39 H N -0.800 118.332 119.070 0.104 0.000 2.992 39 H HA -0.188 4.368 4.556 0.000 0.000 0.266 39 H C -0.358 174.958 175.328 -0.020 0.000 1.200 39 H CA 1.278 57.381 56.048 0.092 0.000 1.135 39 H CB -2.274 27.612 29.762 0.207 0.000 1.282 39 H HN 0.419 nan 8.280 nan 0.000 0.351 40 F N -1.216 118.677 119.950 -0.094 0.000 2.599 40 F HA 0.533 5.060 4.527 0.000 0.000 0.311 40 F C -0.422 175.045 175.800 -0.556 0.000 1.076 40 F CA -1.565 56.296 58.000 -0.231 0.000 0.937 40 F CB 1.289 40.274 39.000 -0.025 0.000 1.282 40 F HN -0.222 nan 8.300 nan 0.000 0.460 41 D N 4.255 124.314 120.400 -0.569 0.000 2.339 41 D HA 0.222 4.862 4.640 0.000 0.000 0.256 41 D C -1.614 174.578 176.300 -0.180 0.000 1.214 41 D CA -2.102 51.419 54.000 -0.797 0.000 0.877 41 D CB 1.657 42.237 40.800 -0.366 0.000 1.111 41 D HN 0.369 nan 8.370 nan 0.000 0.478 42 P HA -0.102 nan 4.420 nan 0.000 0.222 42 P C 1.737 179.229 177.300 0.320 0.000 1.153 42 P CA 0.109 63.259 63.100 0.084 0.000 0.798 42 P CB 0.517 32.121 31.700 -0.159 0.000 0.796 43 L N -0.328 121.131 121.223 0.394 0.000 2.012 43 L HA -0.158 4.182 4.340 0.000 0.000 0.210 43 L C 2.284 179.239 176.870 0.142 0.000 1.073 43 L CA 1.775 56.788 54.840 0.289 0.000 0.748 43 L CB -1.490 40.669 42.059 0.167 0.000 0.891 43 L HN -0.181 nan 8.230 nan 0.000 0.431 44 L N -0.897 120.390 121.223 0.107 0.000 2.079 44 L HA -0.232 4.108 4.340 0.000 0.000 0.210 44 L C 2.398 179.321 176.870 0.088 0.000 1.081 44 L CA 1.601 56.485 54.840 0.075 0.000 0.752 44 L CB -1.072 41.018 42.059 0.052 0.000 0.896 44 L HN 0.334 nan 8.230 nan 0.000 0.433 45 L N -1.079 120.222 121.223 0.130 0.000 1.994 45 L HA -0.230 4.110 4.340 0.000 0.000 0.208 45 L C 2.717 179.636 176.870 0.082 0.000 1.071 45 L CA 1.489 56.385 54.840 0.092 0.000 0.745 45 L CB -0.287 41.865 42.059 0.156 0.000 0.892 45 L HN 0.255 nan 8.230 nan 0.000 0.431 46 K N 0.111 120.595 120.400 0.141 0.000 1.987 46 K HA -0.223 4.097 4.320 0.000 0.000 0.216 46 K C 2.112 178.745 176.600 0.056 0.000 1.051 46 K CA 1.666 58.024 56.287 0.118 0.000 0.942 46 K CB -0.668 31.939 32.500 0.179 0.000 0.722 46 K HN 0.335 nan 8.250 nan 0.000 0.444 47 L N -0.122 121.126 121.223 0.041 0.000 2.042 47 L HA -0.172 4.168 4.340 0.000 0.000 0.210 47 L C 2.508 179.384 176.870 0.010 0.000 1.076 47 L CA 1.487 56.332 54.840 0.009 0.000 0.749 47 L CB -0.904 41.154 42.059 -0.003 0.000 0.893 47 L HN 0.371 nan 8.230 nan 0.000 0.432 48 G N -0.355 108.458 108.800 0.021 0.000 2.462 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 48 G C 1.729 176.632 174.900 0.004 0.000 1.121 48 G CA 0.520 45.629 45.100 0.016 0.000 0.758 48 G HN 0.200 nan 8.290 nan 0.000 0.559 49 K N 0.260 120.662 120.400 0.003 0.000 2.242 49 K HA 0.305 4.625 4.320 0.000 0.000 0.200 49 K C 2.528 179.128 176.600 0.001 0.000 1.050 49 K CA 0.879 57.164 56.287 -0.003 0.000 0.981 49 K CB -0.030 32.469 32.500 -0.002 0.000 0.795 49 K HN 0.249 nan 8.250 nan 0.000 0.477 50 A N 0.969 123.790 122.820 0.003 0.000 2.044 50 A HA 0.190 4.510 4.320 0.000 0.000 0.213 50 A C 1.056 178.633 177.584 -0.012 0.000 1.169 50 A CA -0.027 52.009 52.037 -0.002 0.000 0.724 50 A CB -0.087 18.913 19.000 0.000 0.000 0.840 50 A HN 0.089 nan 8.150 nan 0.000 0.463 51 L N 2.187 123.402 121.223 -0.012 0.000 2.416 51 L HA 0.217 4.557 4.340 0.000 0.000 0.272 51 L C -1.725 175.140 176.870 -0.009 0.000 1.161 51 L CA -1.634 53.195 54.840 -0.018 0.000 0.845 51 L CB 0.429 42.477 42.059 -0.019 0.000 1.119 51 L HN 0.244 nan 8.230 nan 0.000 0.464 52 P HA 0.100 nan 4.420 nan 0.000 0.277 52 P C 0.356 177.661 177.300 0.008 0.000 1.271 52 P CA -0.537 62.560 63.100 -0.005 0.000 0.795 52 P CB 0.887 32.580 31.700 -0.012 0.000 1.101 53 S N -0.335 115.371 115.700 0.010 0.000 2.442 53 S HA -0.131 4.339 4.470 0.000 0.000 0.236 53 S C 1.038 175.658 174.600 0.034 0.000 1.007 53 S CA 1.497 59.709 58.200 0.020 0.000 0.965 53 S CB -0.826 62.381 63.200 0.012 0.000 0.773 53 S HN 0.633 nan 8.310 nan 0.000 0.504 54 D N 0.464 120.882 120.400 0.030 0.000 2.328 54 D HA 0.291 4.931 4.640 0.000 0.000 0.221 54 D C 0.248 176.592 176.300 0.073 0.000 1.072 54 D CA 0.045 54.073 54.000 0.046 0.000 0.850 54 D CB -0.112 40.704 40.800 0.027 0.000 0.922 54 D HN 0.297 nan 8.370 nan 0.000 0.516 55 A N 0.142 123.002 122.820 0.066 0.000 2.354 55 A HA 0.706 5.026 4.320 0.000 0.000 0.321 55 A C -1.214 176.449 177.584 0.131 0.000 1.125 55 A CA -0.971 51.095 52.037 0.049 0.000 0.799 55 A CB 1.277 20.259 19.000 -0.031 0.000 1.293 55 A HN 0.306 nan 8.150 nan 0.000 0.452 56 Y N -0.825 119.465 120.300 -0.017 0.000 2.597 56 Y HA 0.764 5.314 4.550 0.000 0.000 0.340 56 Y C -1.610 174.279 175.900 -0.018 0.000 1.097 56 Y CA -1.637 56.454 58.100 -0.015 0.000 1.037 56 Y CB 0.852 39.303 38.460 -0.014 0.000 1.305 56 Y HN 0.441 nan 8.280 nan 0.000 0.463 57 L N 3.545 124.802 121.223 0.057 0.000 2.307 57 L HA 0.591 4.931 4.340 0.000 0.000 0.282 57 L C -0.265 176.642 176.870 0.062 0.000 1.051 57 L CA -0.611 54.215 54.840 -0.023 0.000 0.804 57 L CB 1.372 43.440 42.059 0.015 0.000 1.197 57 L HN 0.885 nan 8.230 nan 0.000 0.431 58 R N 1.449 121.928 120.500 -0.036 0.000 2.628 58 R HA 0.718 5.058 4.340 0.000 0.000 0.288 58 R C -1.218 175.036 176.300 -0.076 0.000 0.980 58 R CA -0.380 55.720 56.100 0.000 0.000 0.891 58 R CB 1.699 32.008 30.300 0.016 0.000 1.188 58 R HN 0.763 nan 8.270 nan 0.000 0.450 59 T N 0.510 115.029 114.554 -0.060 0.000 2.841 59 T HA 0.525 4.875 4.350 0.000 0.000 0.283 59 T C -0.778 173.939 174.700 0.029 0.000 1.000 59 T CA -0.935 61.136 62.100 -0.048 0.000 0.977 59 T CB 2.018 70.793 68.868 -0.155 0.000 0.979 59 T HN 0.441 nan 8.240 nan 0.000 0.446 60 E N 1.548 121.761 120.200 0.021 0.000 2.256 60 E HA 0.224 4.575 4.350 0.000 0.000 0.268 60 E C -1.255 175.323 176.600 -0.035 0.000 0.877 60 E CA -0.665 55.727 56.400 -0.013 0.000 0.757 60 E CB 2.043 31.593 29.700 -0.250 0.000 1.183 60 E HN 0.904 nan 8.360 nan 0.000 0.418 61 H N 1.501 120.378 119.070 -0.321 0.000 2.742 61 H HA 0.213 4.770 4.556 0.000 0.000 0.302 61 H C 0.148 175.237 175.328 -0.398 0.000 1.069 61 H CA -0.314 55.243 56.048 -0.818 0.000 1.446 61 H CB 0.672 29.932 29.762 -0.838 0.000 1.462 61 H HN 0.165 nan 8.280 nan 0.000 0.499 62 V N 5.530 125.191 119.914 -0.422 0.000 2.928 62 V HA -0.075 4.045 4.120 0.000 0.000 0.307 62 V C -0.213 175.723 176.094 -0.263 0.000 1.105 62 V CA 0.487 62.562 62.300 -0.375 0.000 1.223 62 V CB 0.945 32.260 31.823 -0.845 0.000 0.930 62 V HN 0.586 nan 8.190 nan 0.000 0.499 63 V N 5.270 125.042 119.914 -0.237 0.000 2.439 63 V HA 0.252 4.372 4.120 0.000 0.000 0.277 63 V C -0.172 175.929 176.094 0.012 0.000 1.008 63 V CA -0.606 61.637 62.300 -0.095 0.000 0.846 63 V CB 1.272 33.091 31.823 -0.005 0.000 1.031 63 V HN 0.989 nan 8.190 nan 0.000 0.441 64 W N 1.107 122.451 121.300 0.073 0.000 2.762 64 W HA 0.305 4.965 4.660 0.000 0.000 0.265 64 W C 0.795 177.321 176.519 0.012 0.000 1.263 64 W CA 0.114 57.476 57.345 0.028 0.000 1.411 64 W CB 0.335 29.801 29.460 0.010 0.000 1.065 64 W HN 0.405 nan 8.180 nan 0.000 0.609 65 Q N -0.043 119.887 119.800 0.216 0.000 2.413 65 Q HA 0.229 4.569 4.340 0.000 0.000 0.276 65 Q C -1.338 174.709 176.000 0.078 0.000 1.099 65 Q CA -1.951 53.926 55.803 0.124 0.000 0.814 65 Q CB 1.670 30.469 28.738 0.102 0.000 1.379 65 Q HN -0.187 nan 8.270 nan 0.000 0.436 66 P HA -0.209 nan 4.420 nan 0.000 0.217 66 P C -0.333 176.985 177.300 0.029 0.000 1.148 66 P CA 1.324 64.446 63.100 0.036 0.000 0.828 66 P CB 0.465 32.183 31.700 0.029 0.000 0.783 70 G N 1.064 109.839 108.800 -0.041 0.000 2.432 70 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 70 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 70 G C 1.386 176.261 174.900 -0.042 0.000 1.135 70 G CA 0.967 46.063 45.100 -0.006 0.000 0.767 70 G HN 0.270 nan 8.290 nan 0.000 0.550 71 L N 0.317 121.459 121.223 -0.135 0.000 2.072 71 L HA 0.029 4.369 4.340 0.000 0.000 0.205 71 L C 3.386 179.968 176.870 -0.481 0.000 1.079 71 L CA 0.966 55.639 54.840 -0.278 0.000 0.752 71 L CB -0.459 41.401 42.059 -0.332 0.000 0.906 71 L HN 0.318 nan 8.230 nan 0.000 0.436 72 A N 0.045 122.556 122.820 -0.514 0.000 1.978 72 A HA -0.199 4.121 4.320 0.000 0.000 0.220 72 A C 1.751 179.224 177.584 -0.185 0.000 1.170 72 A CA 0.804 52.634 52.037 -0.345 0.000 0.636 72 A CB -0.450 18.438 19.000 -0.187 0.000 0.810 72 A HN 0.321 nan 8.150 nan 0.000 0.448 76 A N 0.743 123.582 122.820 0.030 0.000 1.877 76 A HA 0.251 4.571 4.320 0.000 0.000 0.216 76 A C 2.425 180.008 177.584 -0.002 0.000 1.186 76 A CA 2.671 54.702 52.037 -0.009 0.000 0.620 76 A CB -1.121 17.840 19.000 -0.065 0.000 0.822 76 A HN 1.683 nan 8.150 nan 0.000 0.443 77 A N -0.590 122.234 122.820 0.008 0.000 1.865 77 A HA -0.078 4.242 4.320 0.000 0.000 0.217 77 A C 2.265 179.883 177.584 0.056 0.000 1.191 77 A CA 1.992 54.069 52.037 0.067 0.000 0.623 77 A CB -1.156 17.975 19.000 0.219 0.000 0.826 77 A HN 0.437 nan 8.150 nan 0.000 0.444 78 V N 0.744 120.690 119.914 0.053 0.000 2.287 78 V HA -0.304 3.816 4.120 0.000 0.000 0.248 78 V C 2.479 178.549 176.094 -0.040 0.000 1.053 78 V CA 2.554 64.850 62.300 -0.005 0.000 1.027 78 V CB -1.091 30.744 31.823 0.020 0.000 0.646 78 V HN 0.797 nan 8.190 nan 0.000 0.447 79 N N 0.226 118.914 118.700 -0.020 0.000 2.039 79 N HA -0.149 4.592 4.740 0.000 0.000 0.193 79 N C 1.667 177.155 175.510 -0.036 0.000 1.044 79 N CA 1.882 54.906 53.050 -0.043 0.000 0.847 79 N CB -0.394 38.081 38.487 -0.020 0.000 1.030 79 N HN 0.404 nan 8.380 nan 0.000 0.422 80 L N 0.067 121.281 121.223 -0.016 0.000 2.187 80 L HA -0.123 4.217 4.340 0.000 0.000 0.213 80 L C 2.110 178.978 176.870 -0.004 0.000 1.100 80 L CA 1.382 56.216 54.840 -0.009 0.000 0.765 80 L CB -0.520 41.537 42.059 -0.003 0.000 0.904 80 L HN 0.353 nan 8.230 nan 0.000 0.437 81 S N -0.751 114.948 115.700 -0.001 0.000 2.603 81 S HA 0.116 4.586 4.470 0.000 0.000 0.220 81 S C 1.538 176.130 174.600 -0.013 0.000 0.967 81 S CA 0.298 58.501 58.200 0.006 0.000 0.920 81 S CB 0.106 63.320 63.200 0.023 0.000 0.773 81 S HN 0.520 nan 8.310 nan 0.000 0.529 82 G N 1.028 109.807 108.800 -0.036 0.000 2.176 82 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 82 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 82 G C 0.187 175.045 174.900 -0.069 0.000 1.024 82 G CA 0.526 45.598 45.100 -0.047 0.000 0.755 82 G HN 0.598 nan 8.290 nan 0.000 0.507 83 L N -0.915 120.242 121.223 -0.109 0.000 3.066 83 L HA 0.289 4.629 4.340 0.000 0.000 0.265 83 L C 2.217 178.952 176.870 -0.226 0.000 1.232 83 L CA -0.334 54.417 54.840 -0.148 0.000 1.031 83 L CB 0.143 42.095 42.059 -0.180 0.000 1.379 83 L HN 0.121 nan 8.230 nan 0.000 0.563 84 K N 0.143 120.362 120.400 -0.300 0.000 2.020 84 K HA -0.202 4.119 4.320 0.000 0.000 0.212 84 K C 1.557 177.957 176.600 -0.332 0.000 1.050 84 K CA 1.917 57.958 56.287 -0.409 0.000 0.929 84 K CB -0.170 31.899 32.500 -0.718 0.000 0.714 84 K HN 0.254 nan 8.250 nan 0.000 0.443 85 Y N 0.988 121.273 120.300 -0.024 0.000 2.420 85 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 85 Y C 2.248 178.138 175.900 -0.016 0.000 1.119 85 Y CA 0.631 58.720 58.100 -0.017 0.000 1.229 85 Y CB -0.247 38.191 38.460 -0.037 0.000 1.026 85 Y HN 0.101 nan 8.280 nan 0.000 0.554 86 Q N -0.357 119.477 119.800 0.057 0.000 2.187 86 Q HA 0.057 4.397 4.340 0.000 0.000 0.199 86 Q C 2.267 178.190 176.000 -0.128 0.000 0.957 86 Q CA 1.389 57.206 55.803 0.024 0.000 0.857 86 Q CB -0.100 28.664 28.738 0.043 0.000 0.929 86 Q HN 0.437 nan 8.270 nan 0.000 0.453 87 A N -0.050 122.548 122.820 -0.370 0.000 1.993 87 A HA 0.035 4.355 4.320 0.000 0.000 0.207 87 A C 1.642 179.138 177.584 -0.146 0.000 1.224 87 A CA 0.234 51.872 52.037 -0.666 0.000 0.749 87 A CB -0.042 18.345 19.000 -1.021 0.000 0.884 87 A HN 0.157 nan 8.150 nan 0.000 0.467 88 N N 0.783 119.476 118.700 -0.010 0.000 2.061 88 N HA -0.123 4.618 4.740 0.000 0.000 0.193 88 N C -0.935 174.801 175.510 0.376 0.000 1.030 88 N CA 1.913 55.074 53.050 0.183 0.000 0.856 88 N CB -1.403 37.276 38.487 0.321 0.000 1.023 88 N HN 0.280 nan 8.380 nan 0.000 0.424 89 P HA -0.073 nan 4.420 nan 0.000 0.216 89 P C 1.004 178.436 177.300 0.220 0.000 1.150 89 P CA 1.542 64.866 63.100 0.375 0.000 0.837 89 P CB -0.093 31.775 31.700 0.280 0.000 0.786 90 A N -0.812 122.141 122.820 0.222 0.000 1.969 90 A HA -0.112 4.208 4.320 0.000 0.000 0.218 90 A C 2.288 180.054 177.584 0.302 0.000 1.169 90 A CA 1.525 53.746 52.037 0.306 0.000 0.635 90 A CB -1.576 17.728 19.000 0.506 0.000 0.810 90 A HN 0.036 nan 8.150 nan 0.000 0.445 91 V N -1.219 118.745 119.914 0.083 0.000 2.270 91 V HA -0.211 3.909 4.120 0.000 0.000 0.245 91 V C 2.254 178.080 176.094 -0.447 0.000 1.043 91 V CA 1.948 63.998 62.300 -0.416 0.000 1.014 91 V CB -1.091 30.216 31.823 -0.861 0.000 0.645 91 V HN 0.523 nan 8.190 nan 0.000 0.447 92 F N 0.772 120.574 119.950 -0.246 0.000 2.087 92 F HA -0.245 4.282 4.527 0.000 0.000 0.299 92 F C 2.501 177.859 175.800 -0.737 0.000 1.100 92 F CA 2.315 60.106 58.000 -0.349 0.000 1.226 92 F CB -0.517 38.411 39.000 -0.120 0.000 0.983 92 F HN 0.044 nan 8.300 nan 0.000 0.479 93 K N 0.188 120.464 120.400 -0.206 0.000 2.057 93 K HA -0.166 4.154 4.320 0.000 0.000 0.207 93 K C 2.244 178.830 176.600 -0.023 0.000 1.049 93 K CA 1.210 57.413 56.287 -0.140 0.000 0.931 93 K CB -0.327 32.076 32.500 -0.161 0.000 0.714 93 K HN 0.228 nan 8.250 nan 0.000 0.440 94 A N 0.605 123.391 122.820 -0.057 0.000 1.933 94 A HA -0.096 4.224 4.320 0.000 0.000 0.218 94 A C 2.199 179.734 177.584 -0.082 0.000 1.175 94 A CA 1.483 53.462 52.037 -0.096 0.000 0.628 94 A CB -0.472 18.275 19.000 -0.422 0.000 0.814 94 A HN 0.175 nan 8.150 nan 0.000 0.444 95 V N -0.965 118.891 119.914 -0.096 0.000 2.307 95 V HA -0.233 3.887 4.120 0.000 0.000 0.245 95 V C 2.429 178.690 176.094 0.279 0.000 1.045 95 V CA 1.706 64.049 62.300 0.071 0.000 1.024 95 V CB -1.090 30.806 31.823 0.121 0.000 0.651 95 V HN 0.619 nan 8.190 nan 0.000 0.449 96 Y N 1.133 121.544 120.300 0.185 0.000 2.114 96 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 96 Y C 2.616 178.591 175.900 0.126 0.000 1.165 96 Y CA 1.230 59.435 58.100 0.176 0.000 1.148 96 Y CB -1.146 37.446 38.460 0.221 0.000 0.972 96 Y HN 0.411 nan 8.280 nan 0.000 0.504 97 E N -0.559 119.811 120.200 0.282 0.000 2.110 97 E HA -0.230 4.120 4.350 0.000 0.000 0.193 97 E C 0.783 177.458 176.600 0.126 0.000 0.988 97 E CA 1.165 57.672 56.400 0.178 0.000 0.804 97 E CB -0.175 29.613 29.700 0.146 0.000 0.745 97 E HN 0.452 nan 8.360 nan 0.000 0.458 98 Q N -1.735 118.131 119.800 0.111 0.000 2.374 98 Q HA -0.283 4.057 4.340 0.000 0.000 0.218 98 Q C 0.994 177.027 176.000 0.054 0.000 0.691 98 Q CA 1.065 56.916 55.803 0.080 0.000 1.340 98 Q CB -1.043 27.747 28.738 0.086 0.000 1.498 98 Q HN 0.188 nan 8.270 nan 0.000 0.739 99 K N 0.442 120.875 120.400 0.055 0.000 2.155 99 K HA 0.040 4.360 4.320 0.000 0.000 0.203 99 K C 1.230 177.850 176.600 0.033 0.000 1.052 99 K CA 1.382 57.697 56.287 0.047 0.000 0.948 99 K CB 0.059 32.594 32.500 0.058 0.000 0.728 99 K HN 0.488 nan 8.250 nan 0.000 0.448 100 I N -2.456 118.124 120.570 0.017 0.000 2.740 100 I HA 0.406 4.576 4.170 0.000 0.000 0.303 100 I C -0.790 175.309 176.117 -0.031 0.000 1.044 100 I CA -1.294 60.004 61.300 -0.003 0.000 1.064 100 I CB 2.127 40.126 38.000 -0.001 0.000 1.249 100 I HN -0.303 nan 8.210 nan 0.000 0.433 101 R N 2.877 123.360 120.500 -0.027 0.000 2.391 101 R HA 0.333 4.673 4.340 0.000 0.000 0.310 101 R C 0.446 176.708 176.300 -0.062 0.000 1.174 101 R CA -0.575 55.507 56.100 -0.031 0.000 1.118 101 R CB 0.776 31.071 30.300 -0.008 0.000 1.134 101 R HN 0.694 nan 8.270 nan 0.000 0.524 102 L N 2.944 124.098 121.223 -0.115 0.000 2.465 102 L HA -0.019 4.321 4.340 0.000 0.000 0.224 102 L C 0.993 177.799 176.870 -0.107 0.000 1.145 102 L CA 1.584 56.310 54.840 -0.190 0.000 0.834 102 L CB 0.008 41.861 42.059 -0.343 0.000 0.944 102 L HN 0.564 nan 8.230 nan 0.000 0.451 103 E N -0.644 119.527 120.200 -0.049 0.000 2.268 103 E HA -0.068 4.282 4.350 0.000 0.000 0.195 103 E C 0.421 177.035 176.600 0.024 0.000 0.995 103 E CA 0.381 56.780 56.400 -0.003 0.000 0.836 103 E CB -0.198 29.505 29.700 0.005 0.000 0.763 103 E HN 0.497 nan 8.360 nan 0.000 0.491 104 N N 1.292 119.994 118.700 0.003 0.000 2.458 104 N HA 0.032 4.772 4.740 0.000 0.000 0.270 104 N C 0.843 176.353 175.510 -0.001 0.000 1.102 104 N CA -0.179 52.879 53.050 0.013 0.000 0.967 104 N CB 1.262 39.752 38.487 0.003 0.000 1.078 104 N HN -0.039 nan 8.380 nan 0.000 0.471 105 R N 2.587 123.105 120.500 0.029 0.000 2.091 105 R HA -0.160 4.180 4.340 0.000 0.000 0.238 105 R C 2.048 178.311 176.300 -0.061 0.000 1.136 105 R CA 2.252 58.342 56.100 -0.017 0.000 0.959 105 R CB -0.749 29.601 30.300 0.083 0.000 0.856 105 R HN 0.690 nan 8.270 nan 0.000 0.437 106 S N -0.729 114.961 115.700 -0.018 0.000 2.356 106 S HA -0.123 4.347 4.470 0.000 0.000 0.223 106 S C 2.120 176.713 174.600 -0.012 0.000 1.032 106 S CA 1.432 59.624 58.200 -0.013 0.000 1.005 106 S CB -0.921 62.280 63.200 0.001 0.000 0.867 106 S HN 0.107 nan 8.310 nan 0.000 0.449 107 V N 2.914 122.822 119.914 -0.010 0.000 2.295 107 V HA -0.134 3.987 4.120 0.000 0.000 0.246 107 V C 3.191 179.299 176.094 0.024 0.000 1.049 107 V CA 1.761 64.064 62.300 0.006 0.000 1.024 107 V CB -1.590 30.228 31.823 -0.009 0.000 0.648 107 V HN 0.679 nan 8.190 nan 0.000 0.447 108 A N 0.435 123.228 122.820 -0.044 0.000 1.908 108 A HA -0.141 4.180 4.320 0.000 0.000 0.218 108 A C 2.408 180.027 177.584 0.059 0.000 1.181 108 A CA 2.135 54.143 52.037 -0.049 0.000 0.627 108 A CB -1.269 17.576 19.000 -0.257 0.000 0.818 108 A HN 0.547 nan 8.150 nan 0.000 0.445 109 G N -0.394 108.371 108.800 -0.058 0.000 2.421 109 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 109 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 109 G C 1.641 176.548 174.900 0.012 0.000 1.171 109 G CA 1.283 46.360 45.100 -0.040 0.000 0.775 109 G HN 0.612 nan 8.290 nan 0.000 0.543 110 K N -0.598 119.820 120.400 0.030 0.000 2.057 110 K HA -0.153 4.167 4.320 0.000 0.000 0.207 110 K C 2.122 178.752 176.600 0.050 0.000 1.049 110 K CA 1.367 57.669 56.287 0.026 0.000 0.931 110 K CB -0.399 32.119 32.500 0.030 0.000 0.714 110 K HN 0.430 nan 8.250 nan 0.000 0.440 111 W N 0.925 122.183 121.300 -0.070 0.000 2.338 111 W HA -0.200 4.460 4.660 0.000 0.000 0.304 111 W C 1.823 178.299 176.519 -0.072 0.000 1.212 111 W CA 2.304 59.611 57.345 -0.063 0.000 1.264 111 W CB -0.397 29.030 29.460 -0.055 0.000 1.142 111 W HN 0.161 nan 8.180 nan 0.000 0.512 112 A N 0.049 122.798 122.820 -0.118 0.000 1.929 112 A HA -0.079 4.241 4.320 0.000 0.000 0.216 112 A C 1.981 179.315 177.584 -0.417 0.000 1.176 112 A CA 1.361 53.153 52.037 -0.409 0.000 0.628 112 A CB -0.872 18.152 19.000 0.040 0.000 0.816 112 A HN 0.329 nan 8.150 nan 0.000 0.444 113 L N 0.722 121.801 121.223 -0.240 0.000 2.291 113 L HA -0.081 4.259 4.340 0.000 0.000 0.214 113 L C 2.507 179.223 176.870 -0.256 0.000 1.120 113 L CA 2.018 56.733 54.840 -0.209 0.000 0.799 113 L CB -0.897 41.092 42.059 -0.117 0.000 0.925 113 L HN 0.640 nan 8.230 nan 0.000 0.446 114 S N -1.887 113.633 115.700 -0.298 0.000 2.593 114 S HA -0.011 4.460 4.470 0.000 0.000 0.217 114 S C 0.897 175.256 174.600 -0.402 0.000 0.966 114 S CA -0.267 57.763 58.200 -0.283 0.000 0.914 114 S CB 0.048 63.126 63.200 -0.203 0.000 0.776 114 S HN 0.229 nan 8.310 nan 0.000 0.523 115 Q N 1.454 120.885 119.800 -0.614 0.000 2.286 115 Q HA 0.469 4.810 4.340 0.000 0.000 0.257 115 Q C 0.521 176.122 176.000 -0.665 0.000 0.941 115 Q CA 0.051 55.383 55.803 -0.784 0.000 0.912 115 Q CB 1.547 29.499 28.738 -1.310 0.000 1.192 115 Q HN 0.196 nan 8.270 nan 0.000 0.410 116 K N 1.389 121.514 120.400 -0.458 0.000 2.334 116 K HA 0.235 4.555 4.320 0.000 0.000 0.195 116 K C 1.180 177.636 176.600 -0.239 0.000 1.045 116 K CA 0.778 56.889 56.287 -0.294 0.000 1.004 116 K CB 0.354 32.746 32.500 -0.180 0.000 0.837 116 K HN 0.710 nan 8.250 nan 0.000 0.510 117 G N 0.074 108.733 108.800 -0.236 0.000 3.088 117 G HA2 0.224 4.184 3.960 0.000 0.000 0.212 117 G HA3 0.224 4.184 3.960 0.000 0.000 0.212 117 G C -0.176 174.812 174.900 0.147 0.000 1.173 117 G CA 0.064 45.160 45.100 -0.008 0.000 0.779 117 G HN 0.267 nan 8.290 nan 0.000 0.540 118 F N -2.709 117.196 119.950 -0.074 0.000 2.878 118 F HA 0.434 4.961 4.527 0.000 0.000 0.322 118 F C -1.856 173.898 175.800 -0.078 0.000 1.154 118 F CA -2.018 55.947 58.000 -0.058 0.000 0.896 118 F CB 0.654 39.629 39.000 -0.041 0.000 1.313 118 F HN -0.124 nan 8.300 nan 0.000 0.451 119 D N 1.031 121.522 120.400 0.153 0.000 2.338 119 D HA 0.406 5.047 4.640 0.000 0.000 0.255 119 D C 1.077 177.450 176.300 0.121 0.000 1.237 119 D CA 0.831 54.856 54.000 0.042 0.000 0.883 119 D CB 1.530 42.368 40.800 0.063 0.000 1.087 119 D HN 0.891 nan 8.370 nan 0.000 0.485 120 G N 3.650 112.393 108.800 -0.095 0.000 2.430 120 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 120 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 120 G C 1.370 176.290 174.900 0.033 0.000 1.146 120 G CA 0.178 45.258 45.100 -0.034 0.000 0.793 120 G HN 0.444 nan 8.290 nan 0.000 0.537 121 K N 0.291 120.689 120.400 -0.002 0.000 2.057 121 K HA -0.055 4.265 4.320 0.000 0.000 0.207 121 K C 2.374 179.002 176.600 0.046 0.000 1.049 121 K CA 1.184 57.478 56.287 0.012 0.000 0.931 121 K CB -0.099 32.397 32.500 -0.006 0.000 0.714 121 K HN 0.252 nan 8.250 nan 0.000 0.440 122 K N 1.034 121.472 120.400 0.062 0.000 2.057 122 K HA -0.107 4.213 4.320 0.000 0.000 0.206 122 K C 1.142 177.799 176.600 0.094 0.000 1.050 122 K CA 0.318 56.647 56.287 0.071 0.000 0.935 122 K CB -0.159 32.383 32.500 0.068 0.000 0.715 122 K HN -0.069 nan 8.250 nan 0.000 0.439 126 A N -0.023 122.859 122.820 0.103 0.000 1.897 126 A HA -0.112 4.208 4.320 0.000 0.000 0.215 126 A C 1.700 179.349 177.584 0.109 0.000 1.181 126 A CA 1.440 53.529 52.037 0.087 0.000 0.620 126 A CB -0.626 18.417 19.000 0.072 0.000 0.821 126 A HN 0.393 nan 8.150 nan 0.000 0.443 127 Y N 1.061 121.379 120.300 0.030 0.000 2.165 127 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 127 Y C 1.449 177.361 175.900 0.020 0.000 1.155 127 Y CA 2.172 60.288 58.100 0.027 0.000 1.164 127 Y CB 0.045 38.530 38.460 0.041 0.000 0.978 127 Y HN 0.330 nan 8.280 nan 0.000 0.513 128 D N -0.216 120.328 120.400 0.241 0.000 2.363 128 D HA -0.018 4.622 4.640 0.000 0.000 0.220 128 D C 0.775 177.112 176.300 0.061 0.000 0.994 128 D CA 0.814 54.905 54.000 0.153 0.000 0.890 128 D CB -0.325 40.557 40.800 0.136 0.000 0.906 128 D HN 0.276 nan 8.370 nan 0.000 0.530 129 S N 0.960 116.684 115.700 0.039 0.000 2.576 129 S HA 0.142 4.612 4.470 0.000 0.000 0.276 129 S C -1.433 173.162 174.600 -0.008 0.000 1.339 129 S CA -1.049 57.160 58.200 0.016 0.000 1.039 129 S CB 2.007 65.216 63.200 0.014 0.000 0.902 129 S HN -0.138 nan 8.310 nan 0.000 0.516 130 P HA -0.130 nan 4.420 nan 0.000 0.216 130 P C 0.883 178.171 177.300 -0.020 0.000 1.150 130 P CA 1.351 64.444 63.100 -0.012 0.000 0.837 130 P CB -0.035 31.662 31.700 -0.004 0.000 0.786 131 E N 0.323 120.514 120.200 -0.016 0.000 2.160 131 E HA -0.118 4.232 4.350 0.000 0.000 0.195 131 E C 2.239 178.819 176.600 -0.033 0.000 0.991 131 E CA 1.568 57.957 56.400 -0.019 0.000 0.810 131 E CB -1.061 28.632 29.700 -0.012 0.000 0.742 131 E HN 0.256 nan 8.360 nan 0.000 0.466 132 A N 0.881 123.672 122.820 -0.049 0.000 1.929 132 A HA 0.064 4.384 4.320 0.000 0.000 0.216 132 A C 2.333 179.847 177.584 -0.117 0.000 1.176 132 A CA 1.427 53.411 52.037 -0.089 0.000 0.628 132 A CB -0.658 18.268 19.000 -0.123 0.000 0.816 132 A HN 0.284 nan 8.150 nan 0.000 0.444 133 A N 0.137 122.899 122.820 -0.098 0.000 1.858 133 A HA 0.158 4.479 4.320 0.000 0.000 0.216 133 A C 2.521 180.070 177.584 -0.059 0.000 1.190 133 A CA 2.109 54.093 52.037 -0.089 0.000 0.617 133 A CB -1.116 17.849 19.000 -0.058 0.000 0.827 133 A HN 1.044 nan 8.150 nan 0.000 0.443 134 A N -0.217 122.580 122.820 -0.038 0.000 1.933 134 A HA 0.138 4.458 4.320 0.000 0.000 0.218 134 A C 2.484 180.057 177.584 -0.018 0.000 1.175 134 A CA 2.177 54.202 52.037 -0.021 0.000 0.628 134 A CB -0.974 18.018 19.000 -0.012 0.000 0.814 134 A HN 1.078 nan 8.150 nan 0.000 0.444 135 A N -0.271 122.532 122.820 -0.028 0.000 1.930 135 A HA 0.202 4.522 4.320 0.000 0.000 0.217 135 A C 2.475 180.044 177.584 -0.024 0.000 1.175 135 A CA 1.936 53.961 52.037 -0.020 0.000 0.627 135 A CB -0.899 18.086 19.000 -0.025 0.000 0.815 135 A HN 1.019 nan 8.150 nan 0.000 0.443 136 A N -0.326 122.462 122.820 -0.053 0.000 1.930 136 A HA 0.027 4.347 4.320 0.000 0.000 0.217 136 A C 2.154 179.720 177.584 -0.030 0.000 1.175 136 A CA 1.363 53.362 52.037 -0.062 0.000 0.627 136 A CB -0.540 18.392 19.000 -0.114 0.000 0.815 136 A HN 0.456 nan 8.150 nan 0.000 0.443 137 L N -0.333 120.876 121.223 -0.022 0.000 2.017 137 L HA -0.115 4.226 4.340 0.000 0.000 0.208 137 L C 1.717 178.600 176.870 0.022 0.000 1.073 137 L CA 1.164 56.003 54.840 -0.002 0.000 0.745 137 L CB -0.464 41.593 42.059 -0.004 0.000 0.894 137 L HN 0.387 nan 8.230 nan 0.000 0.432 141 K N 1.025 121.470 120.400 0.075 0.000 2.026 141 K HA -0.009 4.311 4.320 0.000 0.000 0.208 141 K C 1.950 178.617 176.600 0.113 0.000 1.048 141 K CA 1.731 58.060 56.287 0.069 0.000 0.929 141 K CB -0.023 32.516 32.500 0.064 0.000 0.713 141 K HN 0.203 nan 8.250 nan 0.000 0.439 142 L N 0.400 121.754 121.223 0.217 0.000 2.042 142 L HA -0.218 4.122 4.340 0.000 0.000 0.210 142 L C 2.280 179.336 176.870 0.308 0.000 1.076 142 L CA 1.396 56.479 54.840 0.404 0.000 0.749 142 L CB -0.736 41.623 42.059 0.501 0.000 0.893 142 L HN 0.259 nan 8.230 nan 0.000 0.432 143 T N -1.022 113.643 114.554 0.184 0.000 2.821 143 T HA -0.158 4.192 4.350 0.000 0.000 0.267 143 T C 1.732 176.476 174.700 0.074 0.000 1.046 143 T CA 1.290 63.435 62.100 0.074 0.000 1.139 143 T CB -0.105 68.817 68.868 0.090 0.000 0.871 143 T HN 0.407 nan 8.240 nan 0.000 0.454 144 E N 0.702 120.939 120.200 0.062 0.000 2.076 144 E HA -0.049 4.301 4.350 0.000 0.000 0.190 144 E C 2.355 178.925 176.600 -0.051 0.000 0.979 144 E CA 0.530 56.943 56.400 0.021 0.000 0.807 144 E CB -0.043 29.669 29.700 0.019 0.000 0.761 144 E HN 0.449 nan 8.360 nan 0.000 0.454 145 Q N -0.240 119.486 119.800 -0.124 0.000 2.187 145 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 145 Q C 0.626 176.334 176.000 -0.486 0.000 0.957 145 Q CA 1.003 56.594 55.803 -0.353 0.000 0.857 145 Q CB 0.292 28.709 28.738 -0.535 0.000 0.929 145 Q HN 0.332 nan 8.270 nan 0.000 0.453 146 Y N -0.026 120.274 120.300 0.000 0.000 2.555 146 Y HA 0.323 4.873 4.550 0.000 0.000 0.259 146 Y C -0.303 175.562 175.900 -0.059 0.000 1.179 146 Y CA -0.299 57.789 58.100 -0.021 0.000 1.230 146 Y CB 0.413 38.870 38.460 -0.004 0.000 1.146 146 Y HN -0.002 nan 8.280 nan 0.000 0.526 147 R N -0.070 120.448 120.500 0.030 0.000 3.225 147 R HA -0.222 4.118 4.340 0.000 0.000 0.245 147 R C -0.941 175.359 176.300 -0.001 0.000 0.928 147 R CA 0.288 56.395 56.100 0.012 0.000 0.632 147 R CB -2.558 27.743 30.300 0.001 0.000 1.038 147 R HN 0.232 nan 8.270 nan 0.000 0.461 148 I N 1.037 121.581 120.570 -0.042 0.000 2.505 148 I HA -0.023 4.147 4.170 0.000 0.000 0.287 148 I C 1.215 177.433 176.117 0.169 0.000 1.104 148 I CA 0.686 61.933 61.300 -0.089 0.000 1.387 148 I CB 0.847 38.522 38.000 -0.541 0.000 1.404 148 I HN 0.116 nan 8.210 nan 0.000 0.528 149 D N 2.319 122.780 120.400 0.101 0.000 2.423 149 D HA 0.118 4.758 4.640 0.000 0.000 0.208 149 D C 0.147 176.409 176.300 -0.063 0.000 1.068 149 D CA 0.504 54.475 54.000 -0.048 0.000 0.860 149 D CB 0.524 41.264 40.800 -0.101 0.000 0.992 149 D HN 0.555 nan 8.370 nan 0.000 0.504 150 S N -1.129 114.710 115.700 0.232 0.000 2.579 150 S HA 0.701 5.171 4.470 0.000 0.000 0.272 150 S C -0.526 174.327 174.600 0.422 0.000 1.141 150 S CA -0.766 57.611 58.200 0.294 0.000 0.843 150 S CB 2.111 65.391 63.200 0.134 0.000 1.122 150 S HN -0.024 nan 8.310 nan 0.000 0.468 151 T N -0.489 114.318 114.554 0.422 0.000 2.876 151 T HA 0.805 5.155 4.350 0.000 0.000 0.289 151 T C -3.126 171.684 174.700 0.184 0.000 1.014 151 T CA -1.485 60.788 62.100 0.289 0.000 0.986 151 T CB 1.043 70.047 68.868 0.226 0.000 1.021 151 T HN 0.644 nan 8.240 nan 0.000 0.458 152 P HA 0.379 nan 4.420 nan 0.000 0.285 152 P C -0.674 176.753 177.300 0.212 0.000 1.259 152 P CA -0.206 62.980 63.100 0.143 0.000 0.794 152 P CB 1.178 32.922 31.700 0.073 0.000 0.940 153 T N 1.006 115.751 114.554 0.319 0.000 2.779 153 T HA 0.452 4.802 4.350 0.000 0.000 0.280 153 T C -0.745 174.202 174.700 0.411 0.000 0.987 153 T CA -0.536 61.794 62.100 0.382 0.000 0.966 153 T CB 0.544 69.588 68.868 0.294 0.000 0.933 153 T HN 0.117 nan 8.240 nan 0.000 0.442 154 V N 6.619 126.764 119.914 0.385 0.000 2.448 154 V HA 0.552 4.672 4.120 0.000 0.000 0.295 154 V C -0.163 176.026 176.094 0.158 0.000 1.025 154 V CA -0.796 61.656 62.300 0.253 0.000 0.859 154 V CB 1.297 33.270 31.823 0.249 0.000 0.988 154 V HN 0.874 nan 8.190 nan 0.000 0.431 155 I N 4.840 125.482 120.570 0.120 0.000 2.433 155 I HA 0.523 4.693 4.170 0.000 0.000 0.292 155 I C -0.619 175.503 176.117 0.009 0.000 1.001 155 I CA -0.850 60.497 61.300 0.077 0.000 1.119 155 I CB 2.206 40.265 38.000 0.097 0.000 1.289 155 I HN 0.272 nan 8.210 nan 0.000 0.438 156 V N 4.797 124.726 119.914 0.025 0.000 2.398 156 V HA 0.511 4.631 4.120 0.000 0.000 0.286 156 V C 0.954 177.064 176.094 0.026 0.000 1.026 156 V CA -0.161 62.138 62.300 -0.001 0.000 0.868 156 V CB 1.069 32.887 31.823 -0.008 0.000 0.982 156 V HN 1.083 nan 8.190 nan 0.000 0.443 157 G N 3.553 112.331 108.800 -0.037 0.000 2.168 157 G HA2 -0.046 3.915 3.960 0.000 0.000 0.257 157 G HA3 -0.046 3.915 3.960 0.000 0.000 0.257 157 G C 1.187 176.050 174.900 -0.061 0.000 0.997 157 G CA 0.668 45.753 45.100 -0.026 0.000 0.708 157 G HN 2.316 nan 8.290 nan 0.000 0.520 158 G N -0.980 107.771 108.800 -0.082 0.000 2.189 158 G HA2 -0.338 3.623 3.960 0.000 0.000 0.267 158 G HA3 -0.338 3.623 3.960 0.000 0.000 0.267 158 G C 0.817 175.625 174.900 -0.154 0.000 0.975 158 G CA 1.575 46.609 45.100 -0.109 0.000 0.644 158 G HN 1.163 nan 8.290 nan 0.000 0.537 159 K N -1.637 118.632 120.400 -0.217 0.000 2.504 159 K HA 0.349 4.669 4.320 0.000 0.000 0.203 159 K C -0.405 175.846 176.600 -0.581 0.000 1.350 159 K CA -0.031 55.974 56.287 -0.471 0.000 0.953 159 K CB 0.709 32.771 32.500 -0.731 0.000 1.243 159 K HN 0.270 nan 8.250 nan 0.000 0.534 160 Y N 1.309 121.611 120.300 0.004 0.000 2.326 160 Y HA 0.384 4.934 4.550 0.000 0.000 0.331 160 Y C -0.420 175.504 175.900 0.041 0.000 0.962 160 Y CA -1.038 57.086 58.100 0.040 0.000 1.167 160 Y CB 1.317 39.745 38.460 -0.054 0.000 1.148 160 Y HN -0.162 nan 8.280 nan 0.000 0.463 161 R N 3.087 123.716 120.500 0.215 0.000 2.265 161 R HA 0.479 4.819 4.340 0.000 0.000 0.314 161 R C -1.007 175.369 176.300 0.126 0.000 1.053 161 R CA -0.458 55.731 56.100 0.148 0.000 0.931 161 R CB 0.729 31.105 30.300 0.127 0.000 1.024 161 R HN 0.580 nan 8.270 nan 0.000 0.457 162 V N 6.863 126.784 119.914 0.011 0.000 2.585 162 V HA 0.071 4.191 4.120 0.000 0.000 0.296 162 V C 0.746 176.735 176.094 -0.175 0.000 1.035 162 V CA 0.241 62.431 62.300 -0.183 0.000 1.084 162 V CB 0.788 32.283 31.823 -0.546 0.000 0.953 162 V HN 0.637 nan 8.190 nan 0.000 0.483 163 I N 5.205 125.694 120.570 -0.136 0.000 2.312 163 I HA 0.304 4.474 4.170 0.000 0.000 0.290 163 I C -0.398 175.648 176.117 -0.119 0.000 1.008 163 I CA -0.214 61.057 61.300 -0.049 0.000 1.226 163 I CB 0.775 38.781 38.000 0.010 0.000 1.371 163 I HN 0.442 nan 8.210 nan 0.000 0.468 164 F N 6.355 126.344 119.950 0.065 0.000 2.651 164 F HA 0.081 4.608 4.527 0.000 0.000 0.347 164 F C 1.574 177.405 175.800 0.053 0.000 1.284 164 F CA -0.261 57.774 58.000 0.059 0.000 1.175 164 F CB -0.270 38.770 39.000 0.067 0.000 1.542 164 F HN 0.559 nan 8.300 nan 0.000 0.661 165 N N 0.569 119.349 118.700 0.133 0.000 2.254 165 N HA -0.021 4.719 4.740 0.000 0.000 0.190 165 N C 0.259 175.822 175.510 0.089 0.000 1.107 165 N CA 0.239 53.347 53.050 0.096 0.000 0.869 165 N CB 0.009 38.527 38.487 0.053 0.000 0.983 165 N HN 0.461 nan 8.380 nan 0.000 0.487 166 N N -0.245 118.519 118.700 0.108 0.000 2.466 166 N HA 0.309 5.049 4.740 0.000 0.000 0.272 166 N C 0.209 175.796 175.510 0.128 0.000 1.455 166 N CA 0.401 53.506 53.050 0.091 0.000 0.875 166 N CB 0.887 39.407 38.487 0.054 0.000 1.372 166 N HN 0.347 nan 8.380 nan 0.000 0.492 167 G N 0.739 109.645 108.800 0.177 0.000 2.562 167 G HA2 -0.388 3.572 3.960 0.000 0.000 0.250 167 G HA3 -0.388 3.572 3.960 0.000 0.000 0.250 167 G C 0.413 175.489 174.900 0.292 0.000 1.269 167 G CA 0.143 45.369 45.100 0.211 0.000 0.919 167 G HN 0.255 nan 8.290 nan 0.000 0.574 168 F N 1.099 121.125 119.950 0.127 0.000 2.163 168 F HA 0.099 4.626 4.527 0.000 0.000 0.297 168 F C 2.458 178.343 175.800 0.141 0.000 1.094 168 F CA 2.417 60.497 58.000 0.135 0.000 1.290 168 F CB -0.082 38.957 39.000 0.065 0.000 1.017 168 F HN 0.360 nan 8.300 nan 0.000 0.483 169 D N 0.050 120.613 120.400 0.272 0.000 2.144 169 D HA -0.075 4.565 4.640 0.000 0.000 0.200 169 D C 2.428 178.764 176.300 0.060 0.000 0.978 169 D CA 1.414 55.505 54.000 0.151 0.000 0.833 169 D CB -0.983 39.916 40.800 0.165 0.000 0.961 169 D HN 0.430 nan 8.370 nan 0.000 0.470 170 G N 0.205 109.051 108.800 0.077 0.000 2.422 170 G HA2 -0.114 3.847 3.960 0.000 0.000 0.218 170 G HA3 -0.114 3.847 3.960 0.000 0.000 0.218 170 G C 1.664 176.592 174.900 0.046 0.000 1.140 170 G CA 0.900 46.038 45.100 0.062 0.000 0.775 170 G HN 0.385 nan 8.290 nan 0.000 0.545 171 G N 0.644 109.473 108.800 0.048 0.000 2.421 171 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 171 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 171 G C 1.922 176.760 174.900 -0.103 0.000 1.171 171 G CA 1.642 46.727 45.100 -0.025 0.000 0.775 171 G HN 0.679 nan 8.290 nan 0.000 0.543 172 V N -0.059 119.760 119.914 -0.158 0.000 2.490 172 V HA -0.169 3.951 4.120 0.000 0.000 0.250 172 V C 2.323 178.379 176.094 -0.064 0.000 1.061 172 V CA 2.710 64.921 62.300 -0.149 0.000 1.064 172 V CB -0.710 30.986 31.823 -0.212 0.000 0.670 172 V HN 0.535 nan 8.190 nan 0.000 0.461 173 H N 1.042 120.052 119.070 -0.099 0.000 2.270 173 H HA -0.112 4.444 4.556 0.000 0.000 0.299 173 H C 2.372 177.642 175.328 -0.097 0.000 1.077 173 H CA 2.807 58.809 56.048 -0.076 0.000 1.294 173 H CB -0.684 29.049 29.762 -0.049 0.000 1.371 173 H HN 0.457 nan 8.280 nan 0.000 0.491 174 T N 0.896 115.415 114.554 -0.059 0.000 2.699 174 T HA -0.193 4.157 4.350 0.000 0.000 0.268 174 T C 2.188 176.761 174.700 -0.212 0.000 1.036 174 T CA 1.790 63.806 62.100 -0.141 0.000 1.147 174 T CB -0.381 68.416 68.868 -0.118 0.000 0.862 174 T HN 0.281 nan 8.240 nan 0.000 0.446 175 I N 0.584 121.042 120.570 -0.187 0.000 2.127 175 I HA -0.219 3.952 4.170 0.000 0.000 0.241 175 I C 2.612 178.621 176.117 -0.180 0.000 1.075 175 I CA 1.514 62.713 61.300 -0.169 0.000 1.334 175 I CB -0.287 37.638 38.000 -0.125 0.000 1.040 175 I HN 0.182 nan 8.210 nan 0.000 0.405 176 K N 0.444 120.732 120.400 -0.186 0.000 2.103 176 K HA -0.215 4.105 4.320 0.000 0.000 0.207 176 K C 2.028 178.496 176.600 -0.220 0.000 1.048 176 K CA 1.563 57.740 56.287 -0.183 0.000 0.930 176 K CB -0.129 32.266 32.500 -0.175 0.000 0.716 176 K HN 0.385 nan 8.250 nan 0.000 0.444 177 E N 0.293 120.313 120.200 -0.300 0.000 2.106 177 E HA -0.162 4.188 4.350 0.000 0.000 0.192 177 E C 1.866 178.297 176.600 -0.283 0.000 0.984 177 E CA 0.634 56.855 56.400 -0.298 0.000 0.806 177 E CB 0.044 29.534 29.700 -0.351 0.000 0.750 177 E HN 0.073 nan 8.360 nan 0.000 0.458 178 L N 0.704 121.745 121.223 -0.302 0.000 2.083 178 L HA -0.144 4.196 4.340 0.000 0.000 0.209 178 L C 2.559 179.292 176.870 -0.227 0.000 1.083 178 L CA 1.314 55.951 54.840 -0.339 0.000 0.752 178 L CB -0.885 40.990 42.059 -0.307 0.000 0.899 178 L HN 0.121 nan 8.230 nan 0.000 0.433 179 V N -1.864 117.950 119.914 -0.167 0.000 2.427 179 V HA -0.145 3.975 4.120 0.000 0.000 0.248 179 V C 2.415 178.445 176.094 -0.108 0.000 1.051 179 V CA 1.533 63.763 62.300 -0.116 0.000 1.048 179 V CB -0.954 30.810 31.823 -0.099 0.000 0.666 179 V HN 0.294 nan 8.190 nan 0.000 0.456 180 A N 0.285 123.027 122.820 -0.130 0.000 1.930 180 A HA -0.151 4.170 4.320 0.000 0.000 0.217 180 A C 2.404 179.918 177.584 -0.116 0.000 1.175 180 A CA 1.974 53.945 52.037 -0.111 0.000 0.627 180 A CB -0.660 18.270 19.000 -0.118 0.000 0.815 180 A HN 0.659 nan 8.150 nan 0.000 0.443 181 K N -0.126 120.172 120.400 -0.170 0.000 2.057 181 K HA -0.093 4.228 4.320 0.000 0.000 0.207 181 K C 1.814 178.342 176.600 -0.120 0.000 1.049 181 K CA 1.670 57.843 56.287 -0.190 0.000 0.931 181 K CB -0.259 32.029 32.500 -0.353 0.000 0.714 181 K HN 0.231 nan 8.250 nan 0.000 0.440 182 V N 1.398 121.257 119.914 -0.091 0.000 2.358 182 V HA -0.217 3.903 4.120 0.000 0.000 0.246 182 V C 2.581 178.672 176.094 -0.005 0.000 1.047 182 V CA 2.011 64.314 62.300 0.004 0.000 1.035 182 V CB -0.572 31.274 31.823 0.038 0.000 0.658 182 V HN 0.417 nan 8.190 nan 0.000 0.452 183 R N -0.051 120.432 120.500 -0.028 0.000 2.103 183 R HA -0.206 4.134 4.340 0.000 0.000 0.242 183 R C 2.318 178.607 176.300 -0.018 0.000 1.142 183 R CA 1.854 57.942 56.100 -0.020 0.000 0.960 183 R CB -0.174 30.109 30.300 -0.029 0.000 0.858 183 R HN 0.449 nan 8.270 nan 0.000 0.439 184 E N 0.578 120.760 120.200 -0.030 0.000 2.072 184 E HA -0.203 4.147 4.350 0.000 0.000 0.191 184 E C 1.736 178.330 176.600 -0.011 0.000 0.985 184 E CA 1.671 58.056 56.400 -0.025 0.000 0.801 184 E CB -0.166 29.511 29.700 -0.039 0.000 0.750 184 E HN 0.687 nan 8.360 nan 0.000 0.452 185 E N 0.372 120.570 120.200 -0.004 0.000 2.418 185 E HA -0.101 4.249 4.350 0.000 0.000 0.197 185 E C 1.428 178.041 176.600 0.022 0.000 1.026 185 E CA 0.514 56.925 56.400 0.018 0.000 0.862 185 E CB -0.045 29.682 29.700 0.045 0.000 0.799 185 E HN -0.023 nan 8.360 nan 0.000 0.518 186 R N 0.049 120.558 120.500 0.015 0.000 2.427 186 R HA 0.223 4.563 4.340 0.000 0.000 0.262 186 R C 1.383 177.688 176.300 0.009 0.000 0.943 186 R CA 0.084 56.193 56.100 0.015 0.000 1.081 186 R CB 0.416 30.727 30.300 0.017 0.000 1.166 186 R HN 0.044 nan 8.270 nan 0.000 0.534 187 K N 0.177 120.580 120.400 0.005 0.000 2.266 187 K HA 0.116 4.436 4.320 0.000 0.000 0.209 187 K C 0.638 177.240 176.600 0.004 0.000 1.065 187 K CA 0.132 56.420 56.287 0.003 0.000 0.946 187 K CB 0.445 32.944 32.500 -0.002 0.000 1.069 187 K HN 0.068 nan 8.250 nan 0.000 0.472 188 R N 0.000 120.502 120.500 0.004 0.000 2.786 188 R HA 0.000 4.340 4.340 0.000 0.000 0.208 188 R CA 0.000 56.103 56.100 0.005 0.000 0.921 188 R CB 0.000 30.302 30.300 0.004 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535