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 1mhw_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDCSSED MDHGVLVVGY GFES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.649 177.584 0.109 0.000 1.274 1 A CA 0.000 52.094 52.037 0.094 0.000 0.836 1 A CB 0.000 19.072 19.000 0.119 0.000 0.831 2 P HA 0.400 nan 4.420 nan 0.000 0.272 2 P C 0.541 177.938 177.300 0.160 0.000 1.240 2 P CA -0.396 62.750 63.100 0.077 0.000 0.791 2 P CB 0.688 32.382 31.700 -0.011 0.000 0.978 3 R N 0.574 121.129 120.500 0.093 0.000 2.092 3 R HA 0.023 4.363 4.340 -0.000 0.000 0.231 3 R C 0.217 176.659 176.300 0.237 0.000 1.119 3 R CA 1.320 57.489 56.100 0.115 0.000 0.970 3 R CB -0.333 29.971 30.300 0.006 0.000 0.864 3 R HN 0.527 nan 8.270 nan 0.000 0.440 4 S N -1.364 114.359 115.700 0.039 0.000 2.549 4 S HA 0.660 5.130 4.470 -0.000 0.000 0.280 4 S C -1.623 172.676 174.600 -0.502 0.000 1.109 4 S CA -0.816 57.275 58.200 -0.182 0.000 0.905 4 S CB 2.766 65.958 63.200 -0.014 0.000 1.081 4 S HN -0.091 nan 8.310 nan 0.000 0.477 5 V N 1.997 121.437 119.914 -0.791 0.000 2.808 5 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 5 V C -1.485 174.248 176.094 -0.602 0.000 1.099 5 V CA -0.631 61.201 62.300 -0.781 0.000 0.920 5 V CB 2.212 33.463 31.823 -0.953 0.000 1.014 5 V HN 0.914 nan 8.190 nan 0.000 0.425 6 D N 2.326 122.378 120.400 -0.580 0.000 2.328 6 D HA 0.263 4.903 4.640 -0.000 0.000 0.243 6 D C 0.191 176.277 176.300 -0.357 0.000 1.324 6 D CA -0.436 53.348 54.000 -0.360 0.000 0.966 6 D CB 0.827 41.500 40.800 -0.212 0.000 1.324 6 D HN 0.506 nan 8.370 nan 0.000 0.549 7 W N 2.166 123.368 121.300 -0.164 0.000 2.468 7 W HA -0.047 4.613 4.660 -0.000 0.000 0.262 7 W C 2.141 178.593 176.519 -0.111 0.000 1.241 7 W CA 0.085 57.292 57.345 -0.231 0.000 1.232 7 W CB 0.166 29.445 29.460 -0.301 0.000 1.124 7 W HN 0.261 nan 8.180 nan 0.000 0.597 8 R N 0.477 121.038 120.500 0.102 0.000 2.096 8 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 8 R C 1.673 177.995 176.300 0.037 0.000 1.127 8 R CA 1.545 57.684 56.100 0.065 0.000 0.968 8 R CB -0.494 29.824 30.300 0.030 0.000 0.861 8 R HN 0.350 nan 8.270 nan 0.000 0.440 9 E N 0.463 120.664 120.200 0.001 0.000 2.338 9 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 9 E C 1.007 177.638 176.600 0.052 0.000 1.007 9 E CA 0.640 57.038 56.400 -0.003 0.000 0.849 9 E CB 0.212 29.880 29.700 -0.054 0.000 0.774 9 E HN 0.162 nan 8.360 nan 0.000 0.506 10 K N -0.502 119.974 120.400 0.127 0.000 2.358 10 K HA 0.133 4.453 4.320 -0.000 0.000 0.197 10 K C 1.001 177.781 176.600 0.301 0.000 1.025 10 K CA 0.531 56.990 56.287 0.287 0.000 1.104 10 K CB 1.187 33.957 32.500 0.451 0.000 0.855 10 K HN 0.212 nan 8.250 nan 0.000 0.531 11 G N 1.359 110.191 108.800 0.054 0.000 2.136 11 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 11 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 11 G C 0.378 174.764 174.900 -0.857 0.000 0.989 11 G CA 0.026 44.923 45.100 -0.339 0.000 0.682 11 G HN 0.285 nan 8.290 nan 0.000 0.522 12 Y N -0.323 119.666 120.300 -0.518 0.000 2.546 12 Y HA 0.397 4.947 4.550 -0.000 0.000 0.287 12 Y C 1.384 177.168 175.900 -0.194 0.000 1.158 12 Y CA 0.489 58.368 58.100 -0.369 0.000 1.307 12 Y CB 0.672 39.119 38.460 -0.023 0.000 1.036 12 Y HN 0.217 nan 8.280 nan 0.000 0.532 13 V N 0.402 120.310 119.914 -0.011 0.000 2.588 13 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 13 V C 0.195 176.278 176.094 -0.017 0.000 1.042 13 V CA -1.235 61.077 62.300 0.020 0.000 0.877 13 V CB 1.470 33.333 31.823 0.066 0.000 0.996 13 V HN 0.173 nan 8.190 nan 0.000 0.425 14 T N 3.123 117.676 114.554 -0.001 0.000 2.788 14 T HA 0.521 4.871 4.350 -0.000 0.000 0.287 14 T C -2.174 172.533 174.700 0.013 0.000 1.007 14 T CA -1.254 60.847 62.100 0.002 0.000 1.005 14 T CB 0.693 69.570 68.868 0.014 0.000 1.012 14 T HN 0.481 nan 8.240 nan 0.000 0.530 15 P HA 0.246 nan 4.420 nan 0.000 0.271 15 P C -0.523 176.787 177.300 0.016 0.000 1.233 15 P CA -0.682 62.426 63.100 0.013 0.000 0.789 15 P CB 0.209 31.916 31.700 0.012 0.000 0.951 16 V N 1.837 121.756 119.914 0.008 0.000 2.599 16 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 16 V C 0.834 176.918 176.094 -0.016 0.000 1.034 16 V CA 0.756 63.054 62.300 -0.004 0.000 1.115 16 V CB -0.342 31.474 31.823 -0.012 0.000 0.934 16 V HN 0.478 nan 8.190 nan 0.000 0.485 17 K N 3.333 123.709 120.400 -0.041 0.000 2.288 17 K HA 0.474 4.794 4.320 -0.000 0.000 0.234 17 K C -0.319 176.129 176.600 -0.253 0.000 1.037 17 K CA -0.988 55.254 56.287 -0.076 0.000 0.914 17 K CB 0.849 33.394 32.500 0.076 0.000 1.197 17 K HN 0.544 nan 8.250 nan 0.000 0.471 18 N N 1.693 120.202 118.700 -0.317 0.000 2.504 18 N HA 0.011 4.751 4.740 -0.000 0.000 0.280 18 N C 0.084 175.296 175.510 -0.496 0.000 1.052 18 N CA -0.153 52.691 53.050 -0.342 0.000 0.887 18 N CB 1.502 39.921 38.487 -0.113 0.000 1.323 18 N HN 0.667 nan 8.380 nan 0.000 0.509 19 Q N 2.469 121.808 119.800 -0.768 0.000 2.369 19 Q HA 0.136 4.475 4.340 -0.000 0.000 0.206 19 Q C 0.926 176.985 176.000 0.098 0.000 0.963 19 Q CA 0.787 56.268 55.803 -0.536 0.000 0.894 19 Q CB -0.051 28.373 28.738 -0.524 0.000 0.965 19 Q HN 0.666 nan 8.270 nan 0.000 0.475 20 G N 1.752 110.557 108.800 0.009 0.000 2.601 20 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.261 20 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.261 20 G C -0.586 174.341 174.900 0.045 0.000 1.289 20 G CA 0.138 45.273 45.100 0.058 0.000 0.920 20 G HN 0.507 nan 8.290 nan 0.000 0.571 21 Q N -0.262 119.562 119.800 0.040 0.000 3.184 21 Q HA 0.451 4.791 4.340 -0.000 0.000 0.288 21 Q C -0.141 175.887 176.000 0.046 0.000 1.412 21 Q CA 0.183 56.002 55.803 0.028 0.000 0.991 21 Q CB -0.760 27.987 28.738 0.015 0.000 1.688 21 Q HN 1.019 nan 8.270 nan 0.000 0.554 22 c N 0.569 119.214 118.600 0.075 0.000 2.931 22 c HA 0.587 5.157 4.570 -0.000 0.000 0.370 22 c C 0.718 174.883 174.090 0.126 0.000 1.071 22 c CA -0.473 55.921 56.329 0.108 0.000 1.266 22 c CB 1.123 43.723 42.510 0.150 0.000 1.691 22 c HN 0.727 nan 8.230 nan 0.000 0.511 23 G N 4.535 113.419 108.800 0.140 0.000 3.401 23 G HA2 0.419 4.378 3.960 -0.000 0.000 0.251 23 G HA3 0.419 4.378 3.960 -0.000 0.000 0.251 23 G C 0.452 175.504 174.900 0.254 0.000 0.960 23 G CA 0.618 45.825 45.100 0.177 0.000 1.900 23 G HN 1.247 nan 8.290 nan 0.000 0.645 27 A N 1.380 123.591 122.820 -1.015 0.000 1.897 27 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 27 A C 1.743 178.975 177.584 -0.587 0.000 1.181 27 A CA 1.776 53.242 52.037 -0.951 0.000 0.620 27 A CB -1.198 16.922 19.000 -1.466 0.000 0.821 27 A HN 0.160 nan 8.150 nan 0.000 0.443 28 F N 0.105 119.791 119.950 -0.441 0.000 2.186 28 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 28 F C 2.953 178.646 175.800 -0.178 0.000 1.090 28 F CA 1.535 59.360 58.000 -0.292 0.000 1.307 28 F CB -0.340 38.488 39.000 -0.286 0.000 1.019 28 F HN 0.268 nan 8.300 nan 0.000 0.489 29 S N -0.125 115.571 115.700 -0.006 0.000 2.368 29 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 29 S C 2.278 176.883 174.600 0.008 0.000 1.030 29 S CA 1.116 59.312 58.200 -0.006 0.000 0.999 29 S CB -0.493 62.685 63.200 -0.036 0.000 0.844 29 S HN 0.289 nan 8.310 nan 0.000 0.459 30 A N 1.012 123.783 122.820 -0.081 0.000 1.873 30 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 30 A C 2.485 180.138 177.584 0.115 0.000 1.186 30 A CA 2.330 54.319 52.037 -0.080 0.000 0.616 30 A CB -1.702 17.112 19.000 -0.310 0.000 0.823 30 A HN 0.769 nan 8.150 nan 0.000 0.442 31 T N -2.398 112.139 114.554 -0.028 0.000 2.788 31 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 31 T C 1.904 176.632 174.700 0.046 0.000 1.044 31 T CA 1.631 63.724 62.100 -0.011 0.000 1.139 31 T CB -0.988 67.793 68.868 -0.145 0.000 0.867 31 T HN 0.433 nan 8.240 nan 0.000 0.454 32 G N 1.442 110.272 108.800 0.050 0.000 2.421 32 G HA2 0.029 3.989 3.960 -0.000 0.000 0.216 32 G HA3 0.029 3.989 3.960 -0.000 0.000 0.216 32 G C 1.936 176.894 174.900 0.098 0.000 1.171 32 G CA 0.912 46.054 45.100 0.071 0.000 0.775 32 G HN 0.750 nan 8.290 nan 0.000 0.543 33 A N 0.226 123.135 122.820 0.148 0.000 1.898 33 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 33 A C 2.380 180.019 177.584 0.092 0.000 1.181 33 A CA 1.195 53.320 52.037 0.148 0.000 0.620 33 A CB -0.403 18.762 19.000 0.275 0.000 0.819 33 A HN 0.351 nan 8.150 nan 0.000 0.442 34 L N -0.766 120.543 121.223 0.143 0.000 2.093 34 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 34 L C 2.515 179.418 176.870 0.055 0.000 1.085 34 L CA 1.625 56.515 54.840 0.083 0.000 0.755 34 L CB -0.408 41.739 42.059 0.147 0.000 0.904 34 L HN 0.521 nan 8.230 nan 0.000 0.435 35 E N -0.524 119.715 120.200 0.064 0.000 2.085 35 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 35 E C 2.004 178.636 176.600 0.053 0.000 0.994 35 E CA 1.185 57.617 56.400 0.053 0.000 0.801 35 E CB -0.288 29.439 29.700 0.044 0.000 0.743 35 E HN 0.603 nan 8.360 nan 0.000 0.453 36 G N 0.659 109.496 108.800 0.061 0.000 2.421 36 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 36 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 36 G C 1.514 176.422 174.900 0.012 0.000 1.171 36 G CA 0.419 45.573 45.100 0.089 0.000 0.775 36 G HN 0.084 nan 8.290 nan 0.000 0.543 37 Q N -0.265 119.529 119.800 -0.010 0.000 2.119 37 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 37 Q C 2.718 178.676 176.000 -0.070 0.000 0.972 37 Q CA 0.703 56.474 55.803 -0.054 0.000 0.847 37 Q CB -0.382 28.313 28.738 -0.071 0.000 0.903 37 Q HN 0.359 nan 8.270 nan 0.000 0.433 38 M N -0.601 118.978 119.600 -0.033 0.000 2.159 38 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 38 M C 2.035 178.294 176.300 -0.068 0.000 1.063 38 M CA 0.981 56.260 55.300 -0.034 0.000 1.110 38 M CB -1.062 31.544 32.600 0.009 0.000 1.374 38 M HN 0.131 nan 8.290 nan 0.000 0.411 39 F N 1.164 120.985 119.950 -0.214 0.000 2.134 39 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 39 F C 2.651 178.206 175.800 -0.407 0.000 1.097 39 F CA 1.721 59.539 58.000 -0.303 0.000 1.264 39 F CB -0.389 38.373 39.000 -0.397 0.000 1.001 39 F HN 0.085 nan 8.300 nan 0.000 0.479 40 R N 0.728 120.931 120.500 -0.494 0.000 2.105 40 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 40 R C 2.403 178.518 176.300 -0.307 0.000 1.135 40 R CA 1.904 57.737 56.100 -0.445 0.000 0.967 40 R CB -0.393 29.789 30.300 -0.197 0.000 0.861 40 R HN 0.336 nan 8.270 nan 0.000 0.442 41 K N -0.470 119.789 120.400 -0.235 0.000 2.116 41 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 41 K C 1.544 178.035 176.600 -0.183 0.000 1.052 41 K CA 1.730 57.918 56.287 -0.165 0.000 0.952 41 K CB 0.171 32.605 32.500 -0.110 0.000 0.729 41 K HN 0.369 nan 8.250 nan 0.000 0.446 42 T N -4.753 109.664 114.554 -0.229 0.000 2.971 42 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 42 T C 1.205 175.733 174.700 -0.287 0.000 1.022 42 T CA 0.554 62.536 62.100 -0.198 0.000 0.980 42 T CB 0.783 69.580 68.868 -0.118 0.000 1.044 42 T HN 0.317 nan 8.240 nan 0.000 0.501 43 G N 2.242 110.703 108.800 -0.563 0.000 2.159 43 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 43 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 43 G C 0.014 174.671 174.900 -0.405 0.000 0.977 43 G CA -0.065 44.575 45.100 -0.766 0.000 0.652 43 G HN 0.727 nan 8.290 nan 0.000 0.531 44 R N -0.530 119.875 120.500 -0.159 0.000 2.393 44 R HA 0.582 4.922 4.340 -0.000 0.000 0.315 44 R C -0.888 175.587 176.300 0.292 0.000 0.952 44 R CA -0.992 55.178 56.100 0.115 0.000 0.842 44 R CB 2.001 32.324 30.300 0.038 0.000 1.163 44 R HN 0.166 nan 8.270 nan 0.000 0.450 45 L N 5.213 126.642 121.223 0.343 0.000 2.268 45 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 45 L C -0.843 176.084 176.870 0.094 0.000 1.064 45 L CA 0.035 54.985 54.840 0.183 0.000 0.824 45 L CB 0.456 42.513 42.059 -0.005 0.000 1.202 45 L HN 0.558 nan 8.230 nan 0.000 0.433 46 I N 3.709 124.327 120.570 0.080 0.000 2.447 46 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 46 I C 0.180 176.326 176.117 0.048 0.000 1.023 46 I CA -0.613 60.724 61.300 0.061 0.000 1.083 46 I CB 1.908 39.947 38.000 0.066 0.000 1.245 46 I HN 0.502 nan 8.210 nan 0.000 0.434 47 S N 6.851 122.574 115.700 0.038 0.000 2.525 47 S HA 0.334 4.804 4.470 -0.000 0.000 0.285 47 S C -0.201 174.413 174.600 0.024 0.000 1.283 47 S CA -0.156 58.060 58.200 0.026 0.000 1.072 47 S CB 0.044 63.259 63.200 0.025 0.000 0.867 47 S HN 0.360 nan 8.310 nan 0.000 0.492 48 L N 3.666 124.890 121.223 0.002 0.000 2.375 48 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 48 L C 0.644 177.471 176.870 -0.072 0.000 1.058 48 L CA -0.759 54.077 54.840 -0.007 0.000 0.803 48 L CB 1.480 43.541 42.059 0.004 0.000 1.212 48 L HN 0.562 nan 8.230 nan 0.000 0.451 49 S N 0.213 115.874 115.700 -0.065 0.000 2.405 49 S HA 0.103 4.573 4.470 -0.000 0.000 0.291 49 S C 0.695 175.118 174.600 -0.294 0.000 1.137 49 S CA -0.529 57.583 58.200 -0.148 0.000 1.061 49 S CB 0.455 63.586 63.200 -0.115 0.000 1.001 49 S HN 0.612 nan 8.310 nan 0.000 0.507 50 E N 3.273 123.211 120.200 -0.437 0.000 2.106 50 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 50 E C 1.896 178.249 176.600 -0.412 0.000 0.984 50 E CA 0.871 56.887 56.400 -0.639 0.000 0.806 50 E CB -0.135 28.764 29.700 -1.334 0.000 0.750 50 E HN 0.711 nan 8.360 nan 0.000 0.458 51 Q N 0.770 120.426 119.800 -0.241 0.000 2.135 51 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 51 Q C 1.735 177.396 176.000 -0.565 0.000 0.981 51 Q CA 1.878 57.534 55.803 -0.246 0.000 0.856 51 Q CB -0.346 28.314 28.738 -0.130 0.000 0.902 51 Q HN 0.415 nan 8.270 nan 0.000 0.425 52 N N -1.270 116.895 118.700 -0.892 0.000 2.104 52 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 52 N C 1.580 176.862 175.510 -0.380 0.000 1.024 52 N CA 1.140 53.719 53.050 -0.784 0.000 0.853 52 N CB -0.060 38.169 38.487 -0.430 0.000 1.008 52 N HN 0.272 nan 8.380 nan 0.000 0.424 53 L N 0.189 121.214 121.223 -0.331 0.000 2.027 53 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 53 L C 2.397 179.220 176.870 -0.078 0.000 1.074 53 L CA 0.667 55.349 54.840 -0.265 0.000 0.745 53 L CB -0.467 41.476 42.059 -0.193 0.000 0.898 53 L HN 0.091 nan 8.230 nan 0.000 0.433 54 V N 0.044 119.893 119.914 -0.107 0.000 2.287 54 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 54 V C 2.017 178.145 176.094 0.057 0.000 1.053 54 V CA 2.051 64.396 62.300 0.076 0.000 1.027 54 V CB -0.495 31.332 31.823 0.006 0.000 0.646 54 V HN 0.458 nan 8.190 nan 0.000 0.447 55 D N -1.132 119.254 120.400 -0.023 0.000 2.234 55 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 55 D C 1.794 178.093 176.300 -0.002 0.000 0.962 55 D CA 1.362 55.379 54.000 0.030 0.000 0.855 55 D CB -0.079 40.798 40.800 0.128 0.000 0.951 55 D HN 0.517 nan 8.370 nan 0.000 0.500 56 c N 0.049 118.573 118.600 -0.127 0.000 3.230 56 c HA 0.147 4.717 4.570 -0.000 0.000 0.300 56 c C 1.958 175.823 174.090 -0.375 0.000 1.292 56 c CA -0.156 56.061 56.329 -0.187 0.000 1.707 56 c CB -0.516 41.904 42.510 -0.151 0.000 2.181 56 c HN 0.242 nan 8.230 nan 0.000 0.655 57 S N 0.852 116.278 115.700 -0.456 0.000 2.679 57 S HA 0.194 4.664 4.470 -0.000 0.000 0.233 57 S C 1.517 176.028 174.600 -0.148 0.000 0.951 57 S CA 0.633 58.626 58.200 -0.346 0.000 0.973 57 S CB -0.333 62.675 63.200 -0.321 0.000 0.778 57 S HN 0.559 nan 8.310 nan 0.000 0.477 58 G N 3.010 111.749 108.800 -0.103 0.000 2.418 58 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 58 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 58 G C -0.728 174.116 174.900 -0.093 0.000 1.158 58 G CA 0.519 45.565 45.100 -0.090 0.000 0.771 58 G HN 0.532 nan 8.290 nan 0.000 0.545 59 P HA -0.046 nan 4.420 nan 0.000 0.219 59 P C 1.413 178.653 177.300 -0.100 0.000 1.146 59 P CA 0.938 64.010 63.100 -0.046 0.000 0.808 59 P CB 0.116 31.824 31.700 0.013 0.000 0.779 60 Q N -1.918 117.811 119.800 -0.118 0.000 2.403 60 Q HA 0.299 4.639 4.340 -0.000 0.000 0.203 60 Q C 1.412 177.066 176.000 -0.576 0.000 0.932 60 Q CA 0.866 56.533 55.803 -0.227 0.000 0.945 60 Q CB -0.433 28.266 28.738 -0.065 0.000 1.045 60 Q HN 0.227 nan 8.270 nan 0.000 0.511 61 G N -0.713 107.827 108.800 -0.434 0.000 2.211 61 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 61 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 61 G C 0.000 174.750 174.900 -0.251 0.000 0.997 61 G CA -0.444 44.355 45.100 -0.501 0.000 0.652 61 G HN 0.237 nan 8.290 nan 0.000 0.500 62 N N 0.856 119.399 118.700 -0.262 0.000 2.513 62 N HA 0.426 5.166 4.740 -0.000 0.000 0.274 62 N C 0.353 175.714 175.510 -0.248 0.000 1.189 62 N CA 0.134 52.946 53.050 -0.396 0.000 0.975 62 N CB 0.763 38.778 38.487 -0.787 0.000 1.157 62 N HN 0.463 nan 8.380 nan 0.000 0.465 63 E N 0.407 120.471 120.200 -0.227 0.000 2.939 63 E HA 0.237 4.587 4.350 -0.000 0.000 0.215 63 E C 0.996 177.633 176.600 0.061 0.000 1.025 63 E CA -0.519 55.842 56.400 -0.065 0.000 1.259 63 E CB 0.042 29.711 29.700 -0.051 0.000 1.228 63 E HN 0.820 nan 8.360 nan 0.000 0.443 64 G N 1.060 109.962 108.800 0.171 0.000 2.660 64 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.321 64 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.321 64 G C 1.219 176.352 174.900 0.388 0.000 1.246 64 G CA 0.499 45.792 45.100 0.322 0.000 1.000 64 G HN 0.479 nan 8.290 nan 0.000 0.550 65 c N 1.509 120.245 118.600 0.226 0.000 2.491 65 c HA 0.142 4.712 4.570 -0.000 0.000 0.277 65 c C 2.209 176.406 174.090 0.178 0.000 1.455 65 c CA 0.916 57.364 56.329 0.198 0.000 1.758 65 c CB -1.296 41.284 42.510 0.116 0.000 1.745 65 c HN 0.567 nan 8.230 nan 0.000 0.558 66 N N 0.655 119.444 118.700 0.149 0.000 2.322 66 N HA 0.257 4.997 4.740 -0.000 0.000 0.194 66 N C 0.748 176.311 175.510 0.089 0.000 1.126 66 N CA 0.898 54.004 53.050 0.093 0.000 0.845 66 N CB 0.480 38.994 38.487 0.046 0.000 0.976 66 N HN 0.650 nan 8.380 nan 0.000 0.475 67 G N -1.280 107.629 108.800 0.182 0.000 2.423 67 G HA2 0.329 4.289 3.960 -0.000 0.000 0.684 67 G HA3 0.329 4.289 3.960 -0.000 0.000 0.684 67 G C -0.538 174.104 174.900 -0.432 0.000 1.309 67 G CA -0.576 44.568 45.100 0.074 0.000 0.950 67 G HN 0.470 nan 8.290 nan 0.000 0.587 68 G N -1.576 106.739 108.800 -0.809 0.000 2.320 68 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 68 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 68 G C -1.611 172.818 174.900 -0.785 0.000 1.306 68 G CA -0.342 43.986 45.100 -1.288 0.000 0.836 68 G HN 1.292 nan 8.290 nan 0.000 0.517 69 L N 0.307 121.106 121.223 -0.707 0.000 2.381 69 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 69 L C 1.158 177.797 176.870 -0.386 0.000 0.997 69 L CA -1.042 53.475 54.840 -0.538 0.000 0.818 69 L CB 2.158 43.650 42.059 -0.945 0.000 1.310 69 L HN 0.598 nan 8.230 nan 0.000 0.416 70 M N 0.344 119.748 119.600 -0.327 0.000 2.149 70 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 70 M C 1.316 177.095 176.300 -0.870 0.000 1.064 70 M CA 1.621 56.598 55.300 -0.539 0.000 1.102 70 M CB -0.429 31.872 32.600 -0.498 0.000 1.369 70 M HN 0.536 nan 8.290 nan 0.000 0.408 71 D N -1.069 118.927 120.400 -0.674 0.000 2.178 71 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 71 D C 1.932 177.983 176.300 -0.416 0.000 0.980 71 D CA 1.213 54.724 54.000 -0.815 0.000 0.842 71 D CB -0.253 39.883 40.800 -1.106 0.000 0.948 71 D HN 0.335 nan 8.370 nan 0.000 0.472 72 Y N 1.062 121.144 120.300 -0.363 0.000 2.242 72 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 72 Y C 2.440 178.276 175.900 -0.105 0.000 1.137 72 Y CA 0.176 58.154 58.100 -0.203 0.000 1.181 72 Y CB -1.069 37.230 38.460 -0.268 0.000 0.989 72 Y HN -0.081 nan 8.280 nan 0.000 0.527 73 A N -0.196 122.617 122.820 -0.012 0.000 1.898 73 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 73 A C 1.974 179.663 177.584 0.176 0.000 1.181 73 A CA 1.318 53.403 52.037 0.079 0.000 0.620 73 A CB -1.171 17.845 19.000 0.027 0.000 0.819 73 A HN 0.281 nan 8.150 nan 0.000 0.442 74 F N -0.027 119.993 119.950 0.117 0.000 2.171 74 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 74 F C 2.517 178.446 175.800 0.215 0.000 1.090 74 F CA 1.485 59.574 58.000 0.149 0.000 1.293 74 F CB -1.091 37.991 39.000 0.137 0.000 1.013 74 F HN 0.288 nan 8.300 nan 0.000 0.486 75 Q N -0.374 119.675 119.800 0.416 0.000 2.084 75 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 75 Q C 2.178 178.309 176.000 0.218 0.000 0.978 75 Q CA 1.726 57.737 55.803 0.346 0.000 0.844 75 Q CB -0.910 28.024 28.738 0.327 0.000 0.898 75 Q HN 0.520 nan 8.270 nan 0.000 0.426 76 Y N -0.368 119.994 120.300 0.103 0.000 2.097 76 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 76 Y C 1.917 177.830 175.900 0.023 0.000 1.152 76 Y CA 1.892 60.015 58.100 0.038 0.000 1.136 76 Y CB -0.548 37.926 38.460 0.024 0.000 0.975 76 Y HN -0.016 nan 8.280 nan 0.000 0.498 77 V N 1.292 121.214 119.914 0.013 0.000 2.282 77 V HA -0.407 3.713 4.120 -0.000 0.000 0.249 77 V C 2.502 178.501 176.094 -0.159 0.000 1.057 77 V CA 2.475 64.707 62.300 -0.112 0.000 1.032 77 V CB -1.006 30.895 31.823 0.130 0.000 0.645 77 V HN 0.604 nan 8.190 nan 0.000 0.447 78 Q N -0.310 119.470 119.800 -0.032 0.000 2.016 78 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 78 Q C 2.005 177.950 176.000 -0.091 0.000 0.978 78 Q CA 2.077 57.862 55.803 -0.029 0.000 0.833 78 Q CB -0.175 28.590 28.738 0.045 0.000 0.895 78 Q HN 0.630 nan 8.270 nan 0.000 0.427 79 D N 0.298 120.634 120.400 -0.106 0.000 2.123 79 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 79 D C 1.558 177.736 176.300 -0.204 0.000 0.992 79 D CA 1.364 55.292 54.000 -0.119 0.000 0.833 79 D CB -0.454 40.295 40.800 -0.085 0.000 0.954 79 D HN 0.307 nan 8.370 nan 0.000 0.455 80 N N -0.319 118.132 118.700 -0.415 0.000 2.396 80 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 80 N C 1.004 176.319 175.510 -0.325 0.000 1.028 80 N CA 1.363 54.096 53.050 -0.529 0.000 0.893 80 N CB 0.100 37.875 38.487 -1.187 0.000 0.967 80 N HN 0.187 nan 8.380 nan 0.000 0.440 81 G N -1.860 106.806 108.800 -0.225 0.000 2.147 81 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.244 81 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.244 81 G C 0.305 175.178 174.900 -0.045 0.000 1.005 81 G CA 0.475 45.519 45.100 -0.094 0.000 0.713 81 G HN 0.872 nan 8.290 nan 0.000 0.515 82 G N -1.887 106.836 108.800 -0.128 0.000 2.336 82 G HA2 0.592 4.551 3.960 -0.000 0.000 0.300 82 G HA3 0.592 4.551 3.960 -0.000 0.000 0.300 82 G C -1.809 173.078 174.900 -0.023 0.000 1.375 82 G CA -0.005 45.106 45.100 0.018 0.000 0.885 82 G HN 1.597 nan 8.290 nan 0.000 0.599 83 L N 0.467 121.807 121.223 0.196 0.000 2.543 83 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 83 L C -1.096 175.969 176.870 0.325 0.000 0.945 83 L CA -0.708 54.285 54.840 0.255 0.000 0.869 83 L CB 2.062 44.222 42.059 0.168 0.000 1.294 83 L HN 0.588 nan 8.230 nan 0.000 0.405 84 D N 1.854 122.499 120.400 0.408 0.000 2.357 84 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 84 D C 0.046 176.469 176.300 0.205 0.000 1.153 84 D CA 0.182 54.382 54.000 0.333 0.000 0.918 84 D CB 1.301 42.359 40.800 0.429 0.000 1.181 84 D HN 0.654 nan 8.370 nan 0.000 0.435 85 S N 0.262 116.071 115.700 0.182 0.000 2.585 85 S HA 0.005 4.475 4.470 -0.000 0.000 0.273 85 S C 1.150 175.806 174.600 0.094 0.000 1.339 85 S CA -0.525 57.745 58.200 0.117 0.000 1.028 85 S CB 1.552 64.818 63.200 0.110 0.000 0.906 85 S HN 0.444 nan 8.310 nan 0.000 0.528 86 E N 0.881 121.114 120.200 0.055 0.000 2.085 86 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 86 E C 1.885 178.521 176.600 0.061 0.000 0.994 86 E CA 1.834 58.260 56.400 0.044 0.000 0.801 86 E CB -0.249 29.466 29.700 0.024 0.000 0.743 86 E HN 0.818 nan 8.360 nan 0.000 0.453 87 E N -0.086 120.141 120.200 0.044 0.000 2.110 87 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 87 E C 1.918 178.504 176.600 -0.023 0.000 0.988 87 E CA 1.590 58.001 56.400 0.018 0.000 0.804 87 E CB -0.182 29.525 29.700 0.011 0.000 0.745 87 E HN 0.359 nan 8.360 nan 0.000 0.458 88 S N -1.056 114.621 115.700 -0.038 0.000 2.461 88 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 88 S C 0.725 175.299 174.600 -0.043 0.000 1.005 88 S CA 0.169 58.259 58.200 -0.185 0.000 0.942 88 S CB -0.037 63.000 63.200 -0.273 0.000 0.776 88 S HN 0.313 nan 8.310 nan 0.000 0.514 89 Y N 2.439 122.706 120.300 -0.054 0.000 2.544 89 Y HA 0.522 5.072 4.550 -0.000 0.000 0.347 89 Y C -3.102 172.808 175.900 0.017 0.000 1.089 89 Y CA -3.454 54.641 58.100 -0.009 0.000 1.230 89 Y CB 0.626 39.110 38.460 0.040 0.000 1.101 89 Y HN 0.091 nan 8.280 nan 0.000 0.641 90 P HA -0.071 nan 4.420 nan 0.000 0.266 90 P C -0.856 176.567 177.300 0.206 0.000 1.193 90 P CA 0.419 63.620 63.100 0.169 0.000 0.770 90 P CB 0.461 32.222 31.700 0.102 0.000 0.836 91 Y N 2.617 122.948 120.300 0.053 0.000 2.377 91 Y HA 0.074 4.624 4.550 -0.000 0.000 0.330 91 Y C 1.238 177.176 175.900 0.063 0.000 1.108 91 Y CA 0.408 58.534 58.100 0.043 0.000 1.308 91 Y CB 0.565 39.074 38.460 0.081 0.000 1.216 91 Y HN 0.392 nan 8.280 nan 0.000 0.518 92 E N 4.326 124.206 120.200 -0.534 0.000 2.511 92 E HA 0.209 4.558 4.350 -0.000 0.000 0.209 92 E C 1.049 177.311 176.600 -0.564 0.000 0.986 92 E CA 0.551 56.712 56.400 -0.398 0.000 0.974 92 E CB 0.290 29.885 29.700 -0.175 0.000 1.030 92 E HN 0.779 nan 8.360 nan 0.000 0.490 93 A N 0.912 123.032 122.820 -1.167 0.000 2.860 93 A HA -0.186 4.134 4.320 -0.000 0.000 0.267 93 A C 0.570 178.023 177.584 -0.217 0.000 1.421 93 A CA 1.619 53.285 52.037 -0.619 0.000 0.831 93 A CB -2.125 16.723 19.000 -0.253 0.000 1.041 93 A HN 0.222 nan 8.150 nan 0.000 0.623 94 T N -1.462 112.973 114.554 -0.197 0.000 2.942 94 T HA 0.472 4.822 4.350 -0.000 0.000 0.327 94 T C -1.067 173.610 174.700 -0.038 0.000 1.360 94 T CA 0.160 62.217 62.100 -0.071 0.000 1.055 94 T CB 1.448 70.280 68.868 -0.059 0.000 1.261 94 T HN 0.638 nan 8.240 nan 0.000 0.485 95 E N 2.257 122.462 120.200 0.008 0.000 2.289 95 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 95 E C -0.355 176.262 176.600 0.029 0.000 1.032 95 E CA -0.123 56.296 56.400 0.030 0.000 0.854 95 E CB 0.675 30.407 29.700 0.052 0.000 1.046 95 E HN 0.553 nan 8.360 nan 0.000 0.409 96 E N 1.300 121.527 120.200 0.046 0.000 2.431 96 E HA 0.234 4.584 4.350 -0.000 0.000 0.268 96 E C -0.893 175.750 176.600 0.071 0.000 0.953 96 E CA -0.944 55.487 56.400 0.051 0.000 0.810 96 E CB 1.461 31.191 29.700 0.051 0.000 1.369 96 E HN 0.615 nan 8.360 nan 0.000 0.440 97 S N -0.391 115.347 115.700 0.063 0.000 2.563 97 S HA -0.023 4.447 4.470 -0.000 0.000 0.284 97 S C 0.467 175.138 174.600 0.118 0.000 1.331 97 S CA -0.782 57.461 58.200 0.071 0.000 1.047 97 S CB 0.425 63.655 63.200 0.050 0.000 0.859 97 S HN 0.637 nan 8.310 nan 0.000 0.514 98 c N 3.434 122.112 118.600 0.129 0.000 2.638 98 c HA 0.356 4.926 4.570 -0.000 0.000 0.410 98 c C 0.831 175.046 174.090 0.208 0.000 1.404 98 c CA -0.203 56.247 56.329 0.201 0.000 1.651 98 c CB -1.472 41.144 42.510 0.176 0.000 2.495 98 c HN 1.012 nan 8.230 nan 0.000 0.606 99 K N 4.362 124.927 120.400 0.274 0.000 2.618 99 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 99 K C -0.349 176.327 176.600 0.126 0.000 1.058 99 K CA -0.317 55.992 56.287 0.038 0.000 1.086 99 K CB -0.085 32.230 32.500 -0.308 0.000 0.827 99 K HN 0.785 nan 8.250 nan 0.000 0.481 100 Y N 1.768 122.251 120.300 0.304 0.000 2.805 100 Y HA 0.006 4.556 4.550 -0.000 0.000 0.331 100 Y C -0.259 175.755 175.900 0.190 0.000 1.241 100 Y CA 0.097 58.399 58.100 0.337 0.000 1.546 100 Y CB 0.250 38.909 38.460 0.331 0.000 1.248 100 Y HN 0.082 nan 8.280 nan 0.000 0.559 101 N N 8.442 126.831 118.700 -0.519 0.000 2.524 101 N HA 0.319 5.059 4.740 -0.000 0.000 0.261 101 N C -2.334 172.724 175.510 -0.752 0.000 0.998 101 N CA -2.508 50.261 53.050 -0.469 0.000 0.915 101 N CB 1.884 40.337 38.487 -0.057 0.000 1.187 101 N HN 0.306 nan 8.380 nan 0.000 0.507 102 P HA -0.203 nan 4.420 nan 0.000 0.217 102 P C 1.132 178.290 177.300 -0.237 0.000 1.148 102 P CA 1.287 64.150 63.100 -0.395 0.000 0.834 102 P CB 0.429 32.059 31.700 -0.117 0.000 0.783 103 K N -1.071 119.142 120.400 -0.313 0.000 2.152 103 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 103 K C 0.772 177.055 176.600 -0.528 0.000 1.048 103 K CA 1.317 57.343 56.287 -0.436 0.000 0.933 103 K CB -0.279 31.847 32.500 -0.623 0.000 0.721 103 K HN 0.163 nan 8.250 nan 0.000 0.447 104 Y N 0.356 120.612 120.300 -0.073 0.000 2.571 104 Y HA 0.216 4.766 4.550 -0.000 0.000 0.275 104 Y C 0.408 176.333 175.900 0.042 0.000 1.179 104 Y CA -0.431 57.662 58.100 -0.011 0.000 1.242 104 Y CB 0.469 38.928 38.460 -0.002 0.000 1.126 104 Y HN -0.097 nan 8.280 nan 0.000 0.524 105 S N 0.869 116.642 115.700 0.122 0.000 2.531 105 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 105 S C 0.956 175.638 174.600 0.138 0.000 1.305 105 S CA -0.065 58.252 58.200 0.195 0.000 1.058 105 S CB 0.612 63.949 63.200 0.227 0.000 0.899 105 S HN 0.314 nan 8.310 nan 0.000 0.493 106 V N 1.956 121.954 119.914 0.140 0.000 3.398 106 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 106 V C 0.200 176.342 176.094 0.079 0.000 1.496 106 V CA 0.266 62.624 62.300 0.098 0.000 1.044 106 V CB -0.604 31.278 31.823 0.098 0.000 0.880 106 V HN 0.929 nan 8.190 nan 0.000 0.443 107 A N 0.596 123.470 122.820 0.090 0.000 2.587 107 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 107 A C -1.234 176.388 177.584 0.063 0.000 1.087 107 A CA -0.613 51.465 52.037 0.068 0.000 0.692 107 A CB 1.795 20.838 19.000 0.072 0.000 1.291 107 A HN 0.462 nan 8.150 nan 0.000 0.407 108 N N -0.464 118.259 118.700 0.039 0.000 2.708 108 N HA 0.660 5.400 4.740 -0.000 0.000 0.257 108 N C -2.012 173.507 175.510 0.015 0.000 1.373 108 N CA -0.544 52.521 53.050 0.024 0.000 0.843 108 N CB 2.155 40.648 38.487 0.011 0.000 1.503 108 N HN 0.871 nan 8.380 nan 0.000 0.504 109 D N -2.501 117.907 120.400 0.013 0.000 2.599 109 D HA 0.541 5.181 4.640 -0.000 0.000 0.252 109 D C -0.809 175.491 176.300 0.001 0.000 1.232 109 D CA -0.769 53.232 54.000 0.000 0.000 0.819 109 D CB 0.806 41.604 40.800 -0.003 0.000 1.401 109 D HN 0.563 nan 8.370 nan 0.000 0.429 110 T N -1.012 113.532 114.554 -0.016 0.000 3.269 110 T HA 0.679 5.029 4.350 -0.000 0.000 0.269 110 T C 0.877 175.561 174.700 -0.027 0.000 0.993 110 T CA 0.320 62.408 62.100 -0.021 0.000 0.909 110 T CB -0.759 68.088 68.868 -0.036 0.000 1.115 110 T HN 1.240 nan 8.240 nan 0.000 0.543 111 G N 0.730 109.543 108.800 0.023 0.000 2.297 111 G HA2 0.435 4.395 3.960 -0.000 0.000 0.209 111 G HA3 0.435 4.395 3.960 -0.000 0.000 0.209 111 G C -0.881 174.080 174.900 0.102 0.000 1.267 111 G CA -0.201 44.912 45.100 0.022 0.000 1.127 111 G HN 1.311 nan 8.290 nan 0.000 0.498 112 F N -2.554 117.390 119.950 -0.010 0.000 2.711 112 F HA 0.828 5.355 4.527 -0.000 0.000 0.313 112 F C -0.779 175.012 175.800 -0.015 0.000 1.141 112 F CA -1.487 56.480 58.000 -0.056 0.000 0.941 112 F CB 1.537 40.593 39.000 0.093 0.000 1.349 112 F HN 0.655 nan 8.300 nan 0.000 0.464 113 V N 1.443 121.479 119.914 0.202 0.000 2.483 113 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 113 V C -1.307 174.924 176.094 0.228 0.000 1.027 113 V CA -0.583 61.792 62.300 0.125 0.000 0.855 113 V CB 1.570 33.416 31.823 0.038 0.000 0.995 113 V HN 0.684 nan 8.190 nan 0.000 0.424 114 D N 4.628 125.162 120.400 0.224 0.000 2.280 114 D HA 0.462 5.101 4.640 -0.000 0.000 0.243 114 D C 0.062 176.426 176.300 0.107 0.000 1.129 114 D CA 0.016 54.130 54.000 0.190 0.000 0.848 114 D CB 1.627 42.548 40.800 0.201 0.000 1.107 114 D HN 0.347 nan 8.370 nan 0.000 0.471 115 I N 3.336 123.960 120.570 0.090 0.000 2.575 115 I HA 0.121 4.290 4.170 -0.000 0.000 0.285 115 I C -1.658 174.489 176.117 0.050 0.000 1.085 115 I CA -1.539 59.799 61.300 0.063 0.000 1.403 115 I CB 0.260 38.297 38.000 0.061 0.000 1.409 115 I HN 0.098 nan 8.210 nan 0.000 0.557 116 P HA -0.016 nan 4.420 nan 0.000 0.266 116 P C -0.801 176.514 177.300 0.026 0.000 1.193 116 P CA -0.087 63.031 63.100 0.029 0.000 0.770 116 P CB 0.335 32.049 31.700 0.023 0.000 0.836 117 K N 2.099 122.512 120.400 0.021 0.000 2.715 117 K HA 0.116 4.436 4.320 -0.000 0.000 0.248 117 K C -0.089 176.518 176.600 0.012 0.000 1.276 117 K CA 0.235 56.532 56.287 0.017 0.000 1.209 117 K CB -0.270 32.239 32.500 0.015 0.000 1.509 117 K HN 0.355 nan 8.250 nan 0.000 0.261 118 Q N -0.445 119.362 119.800 0.011 0.000 2.315 118 Q HA 0.156 4.496 4.340 -0.000 0.000 0.273 118 Q C -0.000 175.999 176.000 -0.000 0.000 1.053 118 Q CA -0.464 55.342 55.803 0.005 0.000 0.817 118 Q CB 1.722 30.461 28.738 0.002 0.000 1.326 118 Q HN 0.175 nan 8.270 nan 0.000 0.423 119 E N 1.300 121.495 120.200 -0.007 0.000 2.153 119 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 119 E C 1.074 177.646 176.600 -0.047 0.000 0.988 119 E CA 0.941 57.328 56.400 -0.022 0.000 0.811 119 E CB 0.305 29.990 29.700 -0.024 0.000 0.746 119 E HN 0.428 nan 8.360 nan 0.000 0.466 120 K N 0.782 121.158 120.400 -0.040 0.000 2.057 120 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 120 K C 2.076 178.658 176.600 -0.031 0.000 1.049 120 K CA 1.170 57.428 56.287 -0.049 0.000 0.931 120 K CB -0.059 32.421 32.500 -0.033 0.000 0.714 120 K HN 0.057 nan 8.250 nan 0.000 0.440 121 A N 1.239 124.053 122.820 -0.010 0.000 1.930 121 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 121 A C 2.010 179.605 177.584 0.019 0.000 1.175 121 A CA 1.075 53.117 52.037 0.009 0.000 0.627 121 A CB -0.516 18.494 19.000 0.016 0.000 0.815 121 A HN 0.394 nan 8.150 nan 0.000 0.443 122 L N -0.575 120.655 121.223 0.012 0.000 2.083 122 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 122 L C 2.428 179.316 176.870 0.030 0.000 1.083 122 L CA 2.563 57.421 54.840 0.030 0.000 0.752 122 L CB -0.499 41.575 42.059 0.024 0.000 0.899 122 L HN 0.538 nan 8.230 nan 0.000 0.433 123 M N -0.911 118.661 119.600 -0.046 0.000 2.117 123 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 123 M C 2.159 178.484 176.300 0.041 0.000 1.065 123 M CA 1.836 57.060 55.300 -0.127 0.000 1.114 123 M CB -0.170 32.231 32.600 -0.331 0.000 1.361 123 M HN 0.157 nan 8.290 nan 0.000 0.408 124 K N 0.172 120.594 120.400 0.037 0.000 2.097 124 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 124 K C 2.032 178.705 176.600 0.120 0.000 1.049 124 K CA 1.353 57.688 56.287 0.081 0.000 0.933 124 K CB -0.286 32.243 32.500 0.049 0.000 0.717 124 K HN 0.486 nan 8.250 nan 0.000 0.442 125 A N 1.058 123.943 122.820 0.108 0.000 1.873 125 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 125 A C 2.378 180.072 177.584 0.182 0.000 1.186 125 A CA 1.265 53.372 52.037 0.117 0.000 0.616 125 A CB -0.664 18.390 19.000 0.089 0.000 0.823 125 A HN 0.052 nan 8.150 nan 0.000 0.442 126 V N 0.022 120.078 119.914 0.238 0.000 2.287 126 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 126 V C 3.056 179.470 176.094 0.533 0.000 1.053 126 V CA 2.103 64.631 62.300 0.380 0.000 1.027 126 V CB -1.239 30.839 31.823 0.426 0.000 0.646 126 V HN 0.617 nan 8.190 nan 0.000 0.447 127 A N 0.299 123.369 122.820 0.417 0.000 1.972 127 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 127 A C 2.386 180.196 177.584 0.377 0.000 1.169 127 A CA 2.459 54.699 52.037 0.339 0.000 0.635 127 A CB -0.652 18.511 19.000 0.272 0.000 0.810 127 A HN 0.658 nan 8.150 nan 0.000 0.446 128 T N -4.882 109.849 114.554 0.295 0.000 3.014 128 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 128 T C 1.418 176.218 174.700 0.167 0.000 1.060 128 T CA 0.928 63.165 62.100 0.229 0.000 1.040 128 T CB 0.254 69.207 68.868 0.140 0.000 0.971 128 T HN 0.026 nan 8.240 nan 0.000 0.497 129 V N 0.764 120.748 119.914 0.116 0.000 2.627 129 V HA 0.622 4.742 4.120 -0.000 0.000 0.239 129 V C 1.620 177.539 176.094 -0.293 0.000 1.077 129 V CA 1.010 63.291 62.300 -0.033 0.000 1.103 129 V CB -0.204 31.613 31.823 -0.009 0.000 0.802 129 V HN 0.939 nan 8.190 nan 0.000 0.482 130 G N -0.338 108.166 108.800 -0.492 0.000 2.302 130 G HA2 0.054 4.014 3.960 -0.000 0.000 0.276 130 G HA3 0.054 4.014 3.960 -0.000 0.000 0.276 130 G C -3.266 171.284 174.900 -0.583 0.000 1.316 130 G CA -0.760 43.512 45.100 -1.379 0.000 0.988 130 G HN 0.116 nan 8.290 nan 0.000 0.479 131 P HA 0.418 nan 4.420 nan 0.000 0.265 131 P C -0.235 177.086 177.300 0.035 0.000 1.193 131 P CA 0.050 63.151 63.100 0.001 0.000 0.765 131 P CB 0.432 32.166 31.700 0.058 0.000 0.823 132 I N 1.757 122.383 120.570 0.094 0.000 2.433 132 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 132 I C 0.438 176.621 176.117 0.110 0.000 1.001 132 I CA -0.518 60.842 61.300 0.100 0.000 1.119 132 I CB 1.396 39.461 38.000 0.108 0.000 1.289 132 I HN 0.170 nan 8.210 nan 0.000 0.438 133 S N 5.226 121.011 115.700 0.142 0.000 2.505 133 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 133 S C 0.086 174.730 174.600 0.072 0.000 1.274 133 S CA -0.488 57.785 58.200 0.122 0.000 1.053 133 S CB 0.818 64.133 63.200 0.191 0.000 0.919 133 S HN 0.494 nan 8.310 nan 0.000 0.490 134 V N 0.228 120.157 119.914 0.025 0.000 3.130 134 V HA 1.036 5.156 4.120 -0.000 0.000 0.310 134 V C -0.518 175.551 176.094 -0.043 0.000 1.158 134 V CA -1.309 60.992 62.300 0.003 0.000 1.029 134 V CB 1.577 33.409 31.823 0.015 0.000 1.057 134 V HN 0.860 nan 8.190 nan 0.000 0.436 135 A N 2.773 125.566 122.820 -0.045 0.000 2.350 135 A HA 1.001 5.321 4.320 -0.000 0.000 0.324 135 A C -0.512 177.035 177.584 -0.062 0.000 1.118 135 A CA -0.598 51.399 52.037 -0.067 0.000 0.783 135 A CB 1.219 20.183 19.000 -0.060 0.000 1.236 135 A HN 1.908 nan 8.150 nan 0.000 0.457 136 I N -1.715 118.804 120.570 -0.084 0.000 3.095 136 I HA 0.598 4.767 4.170 -0.000 0.000 0.310 136 I C -1.221 174.836 176.117 -0.099 0.000 1.196 136 I CA -0.959 60.290 61.300 -0.086 0.000 0.985 136 I CB 2.226 40.152 38.000 -0.124 0.000 1.250 136 I HN 0.450 nan 8.210 nan 0.000 0.446 137 D N 2.969 123.322 120.400 -0.078 0.000 2.365 137 D HA 0.526 5.166 4.640 -0.000 0.000 0.237 137 D C 0.291 176.509 176.300 -0.136 0.000 1.190 137 D CA -0.124 53.841 54.000 -0.058 0.000 0.867 137 D CB 1.508 42.331 40.800 0.037 0.000 1.050 137 D HN 0.736 nan 8.370 nan 0.000 0.491 138 A N 2.946 125.599 122.820 -0.279 0.000 2.503 138 A HA 0.383 4.703 4.320 -0.000 0.000 0.263 138 A C 1.372 178.794 177.584 -0.269 0.000 1.258 138 A CA -0.060 51.638 52.037 -0.564 0.000 0.936 138 A CB 0.209 18.604 19.000 -1.009 0.000 1.070 138 A HN 0.514 nan 8.150 nan 0.000 0.522 139 G N 0.164 108.822 108.800 -0.236 0.000 3.397 139 G HA2 0.399 4.359 3.960 -0.000 0.000 0.248 139 G HA3 0.399 4.359 3.960 -0.000 0.000 0.248 139 G C -0.198 174.331 174.900 -0.618 0.000 1.284 139 G CA 0.019 44.901 45.100 -0.362 0.000 1.570 139 G HN 0.612 nan 8.290 nan 0.000 0.587 140 H N -1.568 117.497 119.070 -0.008 0.000 2.851 140 H HA 0.261 4.817 4.556 -0.000 0.000 0.372 140 H C 0.581 175.931 175.328 0.037 0.000 1.158 140 H CA -0.822 55.249 56.048 0.037 0.000 1.159 140 H CB 1.716 31.535 29.762 0.095 0.000 1.757 140 H HN 0.155 nan 8.280 nan 0.000 0.546 141 E N 0.785 121.045 120.200 0.101 0.000 2.204 141 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 141 E C 1.585 178.217 176.600 0.053 0.000 0.990 141 E CA 1.461 57.826 56.400 -0.059 0.000 0.821 141 E CB 0.069 29.782 29.700 0.021 0.000 0.750 141 E HN 0.631 nan 8.360 nan 0.000 0.477 142 S N 0.896 116.754 115.700 0.264 0.000 2.382 142 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 142 S C 1.859 176.741 174.600 0.471 0.000 1.027 142 S CA 0.755 59.187 58.200 0.386 0.000 0.991 142 S CB -0.467 62.958 63.200 0.373 0.000 0.823 142 S HN 0.313 nan 8.310 nan 0.000 0.469 143 F N 1.845 121.915 119.950 0.200 0.000 2.163 143 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 143 F C 1.961 177.706 175.800 -0.091 0.000 1.094 143 F CA 0.767 58.689 58.000 -0.130 0.000 1.290 143 F CB -0.464 38.390 39.000 -0.243 0.000 1.017 143 F HN 0.241 nan 8.300 nan 0.000 0.483 144 L N -0.438 120.745 121.223 -0.067 0.000 2.079 144 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 144 L C 1.298 178.040 176.870 -0.214 0.000 1.081 144 L CA 1.935 56.602 54.840 -0.287 0.000 0.752 144 L CB -1.025 40.676 42.059 -0.596 0.000 0.896 144 L HN 0.081 nan 8.230 nan 0.000 0.433 145 F N -1.901 118.072 119.950 0.039 0.000 2.660 145 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 145 F C 0.420 176.236 175.800 0.027 0.000 1.103 145 F CA -1.462 56.553 58.000 0.025 0.000 1.340 145 F CB -1.630 37.397 39.000 0.045 0.000 1.048 145 F HN -0.027 nan 8.300 nan 0.000 0.551 146 Y N 2.152 122.470 120.300 0.030 0.000 2.717 146 Y HA 0.035 4.585 4.550 -0.000 0.000 0.330 146 Y C 1.085 176.974 175.900 -0.017 0.000 1.217 146 Y CA 0.206 58.300 58.100 -0.009 0.000 1.506 146 Y CB 0.576 38.892 38.460 -0.239 0.000 1.268 146 Y HN 0.070 nan 8.280 nan 0.000 0.561 147 K N 3.759 123.715 120.400 -0.740 0.000 2.353 147 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 147 K C -0.457 175.668 176.600 -0.791 0.000 1.191 147 K CA 0.635 56.576 56.287 -0.577 0.000 0.897 147 K CB 0.586 32.925 32.500 -0.268 0.000 1.283 147 K HN 0.842 nan 8.250 nan 0.000 0.477 148 E N -1.173 118.535 120.200 -0.820 0.000 2.442 148 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 148 E C -0.281 176.256 176.600 -0.105 0.000 1.082 148 E CA -0.799 55.349 56.400 -0.420 0.000 0.861 148 E CB 1.164 30.757 29.700 -0.180 0.000 1.462 148 E HN 0.124 nan 8.360 nan 0.000 0.458 149 G N 0.125 108.974 108.800 0.082 0.000 2.642 149 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 149 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 149 G C -0.550 174.533 174.900 0.305 0.000 1.338 149 G CA -0.276 44.918 45.100 0.157 0.000 0.883 149 G HN 0.616 nan 8.290 nan 0.000 0.570 150 I N 0.558 121.274 120.570 0.243 0.000 2.342 150 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 150 I C 0.181 176.493 176.117 0.324 0.000 1.010 150 I CA -0.536 60.916 61.300 0.255 0.000 1.308 150 I CB 1.254 39.352 38.000 0.162 0.000 1.400 150 I HN 0.520 nan 8.210 nan 0.000 0.488 151 Y N 7.901 128.307 120.300 0.177 0.000 2.393 151 Y HA 0.315 4.865 4.550 -0.000 0.000 0.338 151 Y C -1.161 174.870 175.900 0.217 0.000 1.029 151 Y CA -0.373 57.815 58.100 0.146 0.000 1.239 151 Y CB 0.483 38.870 38.460 -0.123 0.000 1.170 151 Y HN 0.397 nan 8.280 nan 0.000 0.515 152 F N 6.642 126.262 119.950 -0.552 0.000 2.671 152 F HA 0.361 4.888 4.527 -0.000 0.000 0.332 152 F C -1.549 173.900 175.800 -0.586 0.000 1.189 152 F CA -0.785 56.945 58.000 -0.450 0.000 0.988 152 F CB 1.091 39.982 39.000 -0.182 0.000 1.258 152 F HN 0.485 nan 8.300 nan 0.000 0.471 153 E N 8.278 127.765 120.200 -1.188 0.000 2.102 153 E HA 0.497 4.847 4.350 -0.000 0.000 0.263 153 E C -2.344 173.717 176.600 -0.898 0.000 0.894 153 E CA -2.700 53.182 56.400 -0.864 0.000 0.746 153 E CB 1.618 30.951 29.700 -0.613 0.000 1.129 153 E HN 0.334 nan 8.360 nan 0.000 0.416 154 P HA -0.115 nan 4.420 nan 0.000 0.217 154 P C -0.099 177.013 177.300 -0.313 0.000 1.148 154 P CA 1.080 63.921 63.100 -0.432 0.000 0.828 154 P CB 0.341 31.952 31.700 -0.148 0.000 0.783 155 D N -2.253 117.946 120.400 -0.335 0.000 2.325 155 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 155 D C 0.186 176.328 176.300 -0.263 0.000 1.096 155 D CA -0.023 53.838 54.000 -0.231 0.000 0.844 155 D CB -0.674 40.050 40.800 -0.127 0.000 0.925 155 D HN 0.110 nan 8.370 nan 0.000 0.513 156 C N 0.585 119.666 119.300 -0.363 0.000 2.652 156 C HA 0.312 4.771 4.460 -0.000 0.000 0.412 156 C C 0.985 175.936 174.990 -0.065 0.000 1.294 156 C CA -0.161 58.735 59.018 -0.204 0.000 2.127 156 C CB 0.333 27.939 27.740 -0.224 0.000 2.691 156 C HN 0.175 nan 8.230 nan 0.000 0.615 157 S N 1.794 117.503 115.700 0.015 0.000 2.525 157 S HA 0.341 4.811 4.470 -0.000 0.000 0.290 157 S C 0.613 175.212 174.600 -0.001 0.000 1.152 157 S CA -0.447 57.758 58.200 0.008 0.000 1.072 157 S CB 1.267 64.481 63.200 0.023 0.000 1.027 157 S HN 0.814 nan 8.310 nan 0.000 0.500 158 S N 3.174 118.872 115.700 -0.003 0.000 2.556 158 S HA 0.188 4.657 4.470 -0.000 0.000 0.216 158 S C 0.543 175.142 174.600 -0.002 0.000 0.970 158 S CA -0.098 58.102 58.200 -0.001 0.000 0.912 158 S CB 0.041 63.244 63.200 0.004 0.000 0.790 158 S HN 0.752 nan 8.310 nan 0.000 0.504 159 E N 0.631 120.829 120.200 -0.003 0.000 2.441 159 E HA 0.154 4.504 4.350 -0.000 0.000 0.212 159 E C -0.189 176.404 176.600 -0.012 0.000 0.840 159 E CA 0.102 56.498 56.400 -0.006 0.000 1.143 159 E CB 0.347 30.044 29.700 -0.004 0.000 1.153 159 E HN 0.051 nan 8.360 nan 0.000 0.539 160 D N 0.741 121.134 120.400 -0.010 0.000 2.485 160 D HA 0.274 4.914 4.640 -0.000 0.000 0.229 160 D C -0.916 175.371 176.300 -0.022 0.000 1.101 160 D CA -0.288 53.702 54.000 -0.017 0.000 0.906 160 D CB 0.190 40.982 40.800 -0.013 0.000 1.019 160 D HN -0.126 nan 8.370 nan 0.000 0.516 161 M N 1.864 121.446 119.600 -0.030 0.000 2.478 161 M HA 0.287 4.767 4.480 -0.000 0.000 0.327 161 M C 0.605 176.881 176.300 -0.039 0.000 1.187 161 M CA -0.481 54.796 55.300 -0.038 0.000 1.022 161 M CB 1.889 34.465 32.600 -0.040 0.000 1.629 161 M HN 0.136 nan 8.290 nan 0.000 0.461 162 D N -1.399 118.979 120.400 -0.037 0.000 2.516 162 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 162 D C -0.551 175.778 176.300 0.048 0.000 1.246 162 D CA 0.052 54.041 54.000 -0.018 0.000 0.808 162 D CB 0.024 40.794 40.800 -0.050 0.000 1.147 162 D HN 0.541 nan 8.370 nan 0.000 0.527 163 H N 0.288 119.292 119.070 -0.111 0.000 2.744 163 H HA 0.640 5.196 4.556 -0.000 0.000 0.339 163 H C -0.437 174.849 175.328 -0.070 0.000 1.004 163 H CA -0.577 55.408 56.048 -0.104 0.000 1.257 163 H CB 1.742 31.378 29.762 -0.210 0.000 1.552 163 H HN 0.042 nan 8.280 nan 0.000 0.522 164 G N 3.970 112.650 108.800 -0.201 0.000 2.339 164 G HA2 0.529 4.489 3.960 -0.000 0.000 0.287 164 G HA3 0.529 4.489 3.960 -0.000 0.000 0.287 164 G C -0.440 174.226 174.900 -0.391 0.000 1.163 164 G CA 0.182 45.155 45.100 -0.211 0.000 0.872 164 G HN 0.671 nan 8.290 nan 0.000 0.464 165 V N 0.596 120.349 119.914 -0.267 0.000 3.087 165 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 165 V C -1.107 174.952 176.094 -0.059 0.000 1.333 165 V CA -1.323 60.858 62.300 -0.198 0.000 1.054 165 V CB 1.629 33.331 31.823 -0.202 0.000 1.123 165 V HN 0.710 nan 8.190 nan 0.000 0.473 166 L N 0.396 121.613 121.223 -0.011 0.000 2.409 166 L HA 0.787 5.127 4.340 -0.000 0.000 0.272 166 L C -0.895 176.015 176.870 0.066 0.000 0.980 166 L CA -0.354 54.510 54.840 0.041 0.000 0.826 166 L CB 1.989 44.082 42.059 0.057 0.000 1.268 166 L HN 0.630 nan 8.230 nan 0.000 0.407 167 V N 5.821 125.790 119.914 0.091 0.000 2.385 167 V HA 0.201 4.321 4.120 -0.000 0.000 0.269 167 V C 0.867 177.061 176.094 0.167 0.000 1.043 167 V CA 0.074 62.448 62.300 0.124 0.000 0.906 167 V CB 1.262 33.167 31.823 0.137 0.000 0.995 167 V HN 0.683 nan 8.190 nan 0.000 0.467 168 V N 2.109 122.124 119.914 0.168 0.000 3.621 168 V HA 0.814 4.934 4.120 -0.000 0.000 0.285 168 V C 0.683 176.911 176.094 0.223 0.000 1.346 168 V CA 0.846 63.281 62.300 0.225 0.000 1.104 168 V CB -0.249 31.670 31.823 0.160 0.000 0.913 168 V HN 1.035 nan 8.190 nan 0.000 0.432 169 G N -0.046 108.853 108.800 0.165 0.000 2.344 169 G HA2 0.473 4.433 3.960 -0.000 0.000 0.282 169 G HA3 0.473 4.433 3.960 -0.000 0.000 0.282 169 G C -1.429 173.554 174.900 0.139 0.000 1.281 169 G CA -0.046 45.066 45.100 0.021 0.000 0.877 169 G HN 1.240 nan 8.290 nan 0.000 0.494 170 Y N -2.416 117.890 120.300 0.011 0.000 2.702 170 Y HA 0.837 5.387 4.550 -0.000 0.000 0.336 170 Y C 0.143 176.077 175.900 0.056 0.000 1.203 170 Y CA -0.404 57.722 58.100 0.044 0.000 1.072 170 Y CB 0.980 39.473 38.460 0.055 0.000 1.327 170 Y HN 1.989 nan 8.280 nan 0.000 0.456 171 G N 0.430 109.425 108.800 0.325 0.000 2.494 171 G HA2 0.600 4.560 3.960 -0.000 0.000 0.308 171 G HA3 0.600 4.560 3.960 -0.000 0.000 0.308 171 G C -2.162 172.989 174.900 0.418 0.000 1.263 171 G CA -0.332 44.952 45.100 0.306 0.000 0.840 171 G HN 1.308 nan 8.290 nan 0.000 0.479 172 F N -1.418 118.569 119.950 0.063 0.000 2.668 172 F HA 0.777 5.304 4.527 -0.000 0.000 0.309 172 F C -0.908 174.912 175.800 0.032 0.000 1.117 172 F CA -1.756 56.275 58.000 0.052 0.000 0.951 172 F CB 1.363 40.391 39.000 0.047 0.000 1.323 172 F HN 0.265 nan 8.300 nan 0.000 0.451 173 E N 2.201 122.415 120.200 0.023 0.000 2.129 173 E HA 0.247 4.597 4.350 -0.000 0.000 0.283 173 E C -0.014 176.557 176.600 -0.049 0.000 1.080 173 E CA -0.079 56.277 56.400 -0.074 0.000 0.867 173 E CB 1.241 30.947 29.700 0.010 0.000 1.056 173 E HN 0.715 nan 8.360 nan 0.000 0.404 174 S N 0.000 115.571 115.700 -0.214 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 174 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517