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 1gka_1_B DATA FIRST_RESID 1 DATA SEQUENCE DGIPSFVTAG KcASVANQDN FDLRRYAGRW YQTHIIENAY QPVTRcIHSN DATA SEQUENCE YEYSTNDYGF KVTTAGFNPN DEYLKIDFKV YPTKEFPAAH MLIDAPSVFA DATA SEQUENCE APYEVIETDY ETYSCVYScI TTDNYKSEFA FVFSRTPQTS GPAVEKTAAV DATA SEQUENCE FNKNGVEFSK FVPVSHTAEc VYRA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.271 176.300 -0.049 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 G N 1.154 109.918 108.800 -0.060 0.000 2.582 2 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.222 2 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.222 2 G C -1.134 173.697 174.900 -0.116 0.000 1.311 2 G CA -0.308 44.740 45.100 -0.088 0.000 0.915 2 G HN 0.592 nan 8.290 nan 0.000 0.528 3 I N 2.459 122.933 120.570 -0.159 0.000 2.359 3 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 3 I C -1.502 174.448 176.117 -0.278 0.000 0.987 3 I CA -1.687 59.483 61.300 -0.216 0.000 1.225 3 I CB 1.451 39.301 38.000 -0.251 0.000 1.366 3 I HN 0.446 nan 8.210 nan 0.000 0.466 4 P HA -0.033 nan 4.420 nan 0.000 0.269 4 P C 0.672 177.611 177.300 -0.601 0.000 1.205 4 P CA 0.054 62.815 63.100 -0.565 0.000 0.780 4 P CB 0.409 31.505 31.700 -1.006 0.000 0.858 5 S N 0.492 115.896 115.700 -0.493 0.000 2.470 5 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 5 S C 1.448 175.892 174.600 -0.261 0.000 1.006 5 S CA 0.332 58.355 58.200 -0.294 0.000 0.934 5 S CB -0.988 62.127 63.200 -0.141 0.000 0.778 5 S HN 0.481 nan 8.310 nan 0.000 0.517 6 F N 1.635 121.544 119.950 -0.068 0.000 2.780 6 F HA 0.494 5.021 4.527 -0.000 0.000 0.299 6 F C 0.379 176.101 175.800 -0.130 0.000 1.146 6 F CA -1.092 56.858 58.000 -0.082 0.000 1.428 6 F CB -1.182 37.811 39.000 -0.011 0.000 1.115 6 F HN -0.098 nan 8.300 nan 0.000 0.583 7 V N 2.133 121.854 119.914 -0.320 0.000 2.740 7 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 7 V C 0.591 176.651 176.094 -0.057 0.000 1.054 7 V CA 0.299 62.519 62.300 -0.133 0.000 1.106 7 V CB 0.770 32.462 31.823 -0.218 0.000 0.957 7 V HN 0.584 nan 8.190 nan 0.000 0.486 8 T N 1.232 115.798 114.554 0.020 0.000 2.838 8 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 8 T C -0.311 174.471 174.700 0.136 0.000 1.113 8 T CA -0.372 61.757 62.100 0.048 0.000 1.008 8 T CB 1.738 70.595 68.868 -0.017 0.000 1.259 8 T HN 1.015 nan 8.240 nan 0.000 0.520 9 A N -0.096 122.779 122.820 0.091 0.000 2.407 9 A HA 0.733 5.053 4.320 -0.000 0.000 0.248 9 A C 1.069 178.579 177.584 -0.124 0.000 1.082 9 A CA 0.396 52.412 52.037 -0.035 0.000 0.785 9 A CB -0.973 17.993 19.000 -0.057 0.000 1.020 9 A HN 2.469 nan 8.150 nan 0.000 0.489 10 G N 1.311 109.956 108.800 -0.259 0.000 2.675 10 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 10 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 10 G C -0.574 174.257 174.900 -0.116 0.000 1.215 10 G CA -0.329 44.668 45.100 -0.172 0.000 0.777 10 G HN 0.912 nan 8.290 nan 0.000 0.638 11 K N -0.170 120.179 120.400 -0.086 0.000 2.102 11 K HA 0.550 4.870 4.320 -0.000 0.000 0.244 11 K C 0.907 177.502 176.600 -0.009 0.000 1.021 11 K CA -0.359 55.902 56.287 -0.043 0.000 0.913 11 K CB 0.757 33.239 32.500 -0.030 0.000 1.062 11 K HN 0.621 nan 8.250 nan 0.000 0.485 12 c N 1.412 120.019 118.600 0.012 0.000 2.702 12 c HA 0.164 4.734 4.570 -0.000 0.000 0.411 12 c C 1.127 175.281 174.090 0.106 0.000 1.286 12 c CA -0.611 55.761 56.329 0.072 0.000 1.979 12 c CB -0.461 42.087 42.510 0.063 0.000 2.728 12 c HN 0.793 nan 8.230 nan 0.000 0.652 13 A N 2.155 125.091 122.820 0.194 0.000 2.407 13 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 13 A C 0.579 178.208 177.584 0.074 0.000 1.082 13 A CA 0.140 52.220 52.037 0.071 0.000 0.785 13 A CB 0.246 19.210 19.000 -0.061 0.000 1.020 13 A HN 0.965 nan 8.150 nan 0.000 0.489 14 S N 2.052 117.760 115.700 0.013 0.000 3.489 14 S HA 0.399 4.869 4.470 -0.000 0.000 0.227 14 S C 0.099 174.683 174.600 -0.026 0.000 1.360 14 S CA -0.306 57.904 58.200 0.016 0.000 0.934 14 S CB -1.491 61.718 63.200 0.016 0.000 1.410 14 S HN 1.361 nan 8.310 nan 0.000 0.483 15 V N 2.552 122.431 119.914 -0.058 0.000 3.185 15 V HA 0.819 4.939 4.120 -0.000 0.000 0.305 15 V C 0.700 176.756 176.094 -0.063 0.000 1.090 15 V CA -0.636 61.600 62.300 -0.107 0.000 1.107 15 V CB 0.185 31.898 31.823 -0.184 0.000 1.061 15 V HN 0.770 nan 8.190 nan 0.000 0.480 16 A N 2.436 125.213 122.820 -0.072 0.000 2.322 16 A HA 0.612 4.932 4.320 -0.000 0.000 0.269 16 A C 0.090 177.635 177.584 -0.065 0.000 1.094 16 A CA -0.709 51.297 52.037 -0.051 0.000 0.807 16 A CB -0.058 18.915 19.000 -0.045 0.000 1.047 16 A HN 0.947 nan 8.150 nan 0.000 0.487 17 N N 1.271 119.945 118.700 -0.044 0.000 2.443 17 N HA 0.205 4.945 4.740 -0.000 0.000 0.295 17 N C -0.386 175.091 175.510 -0.055 0.000 1.076 17 N CA -0.480 52.529 53.050 -0.068 0.000 0.919 17 N CB 1.079 39.551 38.487 -0.025 0.000 1.176 17 N HN 0.636 nan 8.380 nan 0.000 0.487 18 Q N 1.004 120.742 119.800 -0.102 0.000 2.333 18 Q HA -0.081 4.259 4.340 -0.000 0.000 0.299 18 Q C 0.377 176.414 176.000 0.062 0.000 1.067 18 Q CA 0.633 56.417 55.803 -0.032 0.000 0.943 18 Q CB 0.741 29.460 28.738 -0.031 0.000 1.233 18 Q HN 0.509 nan 8.270 nan 0.000 0.401 19 D N 1.491 121.944 120.400 0.089 0.000 2.077 19 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 19 D C -0.130 176.270 176.300 0.167 0.000 0.983 19 D CA 1.260 55.328 54.000 0.112 0.000 0.841 19 D CB 0.316 41.168 40.800 0.087 0.000 0.992 19 D HN 0.442 nan 8.370 nan 0.000 0.450 20 N N 0.591 119.411 118.700 0.200 0.000 2.558 20 N HA 0.080 4.820 4.740 -0.000 0.000 0.242 20 N C -0.950 174.745 175.510 0.309 0.000 0.979 20 N CA -0.372 52.805 53.050 0.212 0.000 0.931 20 N CB 0.867 39.439 38.487 0.142 0.000 1.122 20 N HN -0.023 nan 8.380 nan 0.000 0.508 21 F N 1.922 121.966 119.950 0.157 0.000 2.472 21 F HA 0.087 4.614 4.527 -0.000 0.000 0.364 21 F C 0.645 176.576 175.800 0.218 0.000 1.090 21 F CA -0.512 57.608 58.000 0.201 0.000 1.188 21 F CB 0.492 39.562 39.000 0.118 0.000 1.105 21 F HN 0.263 nan 8.300 nan 0.000 0.536 22 D N 6.732 126.926 120.400 -0.343 0.000 2.485 22 D HA 0.128 4.768 4.640 -0.000 0.000 0.229 22 D C 1.115 177.116 176.300 -0.497 0.000 1.101 22 D CA -0.215 53.570 54.000 -0.359 0.000 0.906 22 D CB 0.687 41.251 40.800 -0.393 0.000 1.019 22 D HN 0.502 nan 8.370 nan 0.000 0.516 23 L N 3.172 124.135 121.223 -0.434 0.000 2.064 23 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 23 L C 2.533 179.193 176.870 -0.350 0.000 1.077 23 L CA 1.581 56.232 54.840 -0.316 0.000 0.766 23 L CB -0.568 41.283 42.059 -0.346 0.000 0.890 23 L HN 0.385 nan 8.230 nan 0.000 0.435 24 R N -0.378 119.700 120.500 -0.702 0.000 2.120 24 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 24 R C 2.357 178.502 176.300 -0.260 0.000 1.123 24 R CA 1.343 57.056 56.100 -0.646 0.000 0.975 24 R CB -0.097 29.883 30.300 -0.534 0.000 0.866 24 R HN 0.292 nan 8.270 nan 0.000 0.446 25 R N -1.212 119.132 120.500 -0.260 0.000 2.193 25 R HA -0.106 4.234 4.340 -0.000 0.000 0.213 25 R C 1.448 177.824 176.300 0.127 0.000 1.055 25 R CA 0.826 56.792 56.100 -0.223 0.000 0.995 25 R CB -0.078 29.802 30.300 -0.700 0.000 0.893 25 R HN 0.285 nan 8.270 nan 0.000 0.459 26 Y N 1.160 121.539 120.300 0.132 0.000 2.578 26 Y HA 0.175 4.725 4.550 -0.000 0.000 0.297 26 Y C 0.748 176.769 175.900 0.201 0.000 1.176 26 Y CA -0.499 57.786 58.100 0.309 0.000 1.315 26 Y CB -0.055 38.550 38.460 0.243 0.000 1.031 26 Y HN -0.022 nan 8.280 nan 0.000 0.524 27 A N -0.050 122.915 122.820 0.241 0.000 2.327 27 A HA 0.600 4.920 4.320 -0.000 0.000 0.255 27 A C 0.964 178.495 177.584 -0.087 0.000 1.099 27 A CA 0.570 52.723 52.037 0.194 0.000 0.801 27 A CB -0.589 18.574 19.000 0.272 0.000 1.062 27 A HN 0.800 nan 8.150 nan 0.000 0.496 28 G N -0.547 108.230 108.800 -0.039 0.000 2.342 28 G HA2 0.252 4.212 3.960 -0.000 0.000 0.220 28 G HA3 0.252 4.212 3.960 -0.000 0.000 0.220 28 G C -0.312 174.451 174.900 -0.228 0.000 1.243 28 G CA -0.016 44.968 45.100 -0.192 0.000 1.083 28 G HN 1.462 nan 8.290 nan 0.000 0.500 29 R N -0.908 119.371 120.500 -0.368 0.000 2.407 29 R HA 0.711 5.051 4.340 -0.000 0.000 0.303 29 R C -1.388 174.599 176.300 -0.522 0.000 0.981 29 R CA -0.695 55.198 56.100 -0.345 0.000 0.905 29 R CB 1.007 31.086 30.300 -0.368 0.000 1.099 29 R HN 0.665 nan 8.270 nan 0.000 0.459 30 W N 3.715 124.788 121.300 -0.379 0.000 2.998 30 W HA 0.382 5.042 4.660 -0.000 0.000 0.335 30 W C -1.237 175.152 176.519 -0.217 0.000 1.110 30 W CA -0.673 56.490 57.345 -0.303 0.000 1.230 30 W CB 1.686 30.894 29.460 -0.420 0.000 1.405 30 W HN 0.457 nan 8.180 nan 0.000 0.493 31 Y N 1.470 121.987 120.300 0.360 0.000 2.361 31 Y HA 0.358 4.908 4.550 -0.000 0.000 0.332 31 Y C 0.417 176.560 175.900 0.404 0.000 1.101 31 Y CA -0.990 57.267 58.100 0.263 0.000 1.137 31 Y CB 1.282 39.706 38.460 -0.059 0.000 1.207 31 Y HN 0.184 nan 8.280 nan 0.000 0.463 32 Q N 1.116 121.273 119.800 0.594 0.000 2.294 32 Q HA 0.169 4.509 4.340 -0.000 0.000 0.257 32 Q C 0.467 176.754 176.000 0.478 0.000 0.955 32 Q CA -0.031 56.030 55.803 0.430 0.000 0.936 32 Q CB 1.094 30.035 28.738 0.339 0.000 1.188 32 Q HN 0.953 nan 8.270 nan 0.000 0.420 33 T N -1.475 113.309 114.554 0.383 0.000 2.969 33 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 33 T C 0.327 175.126 174.700 0.165 0.000 1.021 33 T CA 0.101 62.413 62.100 0.353 0.000 1.003 33 T CB 0.377 69.463 68.868 0.363 0.000 1.040 33 T HN 0.525 nan 8.240 nan 0.000 0.492 34 H N 0.906 120.126 119.070 0.249 0.000 2.877 34 H HA 0.598 5.154 4.556 -0.000 0.000 0.347 34 H C -0.981 174.509 175.328 0.271 0.000 1.042 34 H CA -0.892 55.297 56.048 0.236 0.000 1.276 34 H CB 2.453 32.373 29.762 0.263 0.000 1.681 34 H HN 0.456 nan 8.280 nan 0.000 0.521 35 I N 0.092 120.807 120.570 0.242 0.000 2.969 35 I HA 0.519 4.689 4.170 -0.000 0.000 0.307 35 I C -0.963 175.045 176.117 -0.182 0.000 1.149 35 I CA -1.168 60.159 61.300 0.046 0.000 1.008 35 I CB 2.674 40.641 38.000 -0.055 0.000 1.232 35 I HN 0.415 nan 8.210 nan 0.000 0.435 36 I N 3.335 123.565 120.570 -0.568 0.000 2.352 36 I HA 0.135 4.304 4.170 -0.000 0.000 0.290 36 I C 0.328 176.257 176.117 -0.313 0.000 1.036 36 I CA -0.376 60.553 61.300 -0.618 0.000 1.336 36 I CB 1.002 38.515 38.000 -0.811 0.000 1.407 36 I HN 0.680 nan 8.210 nan 0.000 0.497 37 E N 5.951 126.035 120.200 -0.193 0.000 2.585 37 E HA -0.103 4.247 4.350 -0.000 0.000 0.252 37 E C -0.400 176.173 176.600 -0.044 0.000 0.981 37 E CA 0.143 56.480 56.400 -0.105 0.000 0.943 37 E CB -0.040 29.620 29.700 -0.068 0.000 0.923 37 E HN 0.567 nan 8.360 nan 0.000 0.486 38 N N 1.959 120.593 118.700 -0.109 0.000 2.443 38 N HA 0.318 5.058 4.740 -0.000 0.000 0.269 38 N C 0.438 175.779 175.510 -0.282 0.000 0.985 38 N CA -0.246 52.649 53.050 -0.259 0.000 0.921 38 N CB 1.159 39.368 38.487 -0.464 0.000 1.195 38 N HN 0.482 nan 8.380 nan 0.000 0.492 39 A N 3.123 125.754 122.820 -0.315 0.000 1.972 39 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 39 A C 0.919 178.264 177.584 -0.398 0.000 1.169 39 A CA 1.116 52.961 52.037 -0.320 0.000 0.635 39 A CB -0.712 18.109 19.000 -0.298 0.000 0.810 39 A HN 0.840 nan 8.150 nan 0.000 0.446 40 Y N -0.648 119.457 120.300 -0.324 0.000 2.578 40 Y HA 0.112 4.662 4.550 -0.000 0.000 0.297 40 Y C 1.330 177.119 175.900 -0.185 0.000 1.176 40 Y CA 0.670 58.632 58.100 -0.229 0.000 1.315 40 Y CB -0.030 38.260 38.460 -0.284 0.000 1.031 40 Y HN 0.378 nan 8.280 nan 0.000 0.524 41 Q N 2.275 122.033 119.800 -0.069 0.000 2.431 41 Q HA 0.152 4.491 4.340 -0.000 0.000 0.249 41 Q C -1.712 174.273 176.000 -0.025 0.000 1.025 41 Q CA -2.061 53.720 55.803 -0.037 0.000 0.835 41 Q CB 1.116 29.847 28.738 -0.011 0.000 1.207 41 Q HN 0.085 nan 8.270 nan 0.000 0.490 42 P HA -0.121 nan 4.420 nan 0.000 0.216 42 P C 0.562 177.873 177.300 0.019 0.000 1.153 42 P CA 0.723 63.824 63.100 0.002 0.000 0.848 42 P CB -0.119 31.587 31.700 0.009 0.000 0.787 43 V N -0.744 119.184 119.914 0.023 0.000 2.715 43 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 43 V C 1.249 177.376 176.094 0.055 0.000 1.054 43 V CA 0.785 63.112 62.300 0.046 0.000 1.077 43 V CB 0.283 32.119 31.823 0.022 0.000 0.972 43 V HN 0.307 nan 8.190 nan 0.000 0.484 44 T N 0.814 115.413 114.554 0.074 0.000 3.041 44 T HA 0.313 4.663 4.350 -0.000 0.000 0.276 44 T C 0.422 175.153 174.700 0.052 0.000 0.948 44 T CA 0.082 62.215 62.100 0.055 0.000 0.885 44 T CB -0.034 68.857 68.868 0.038 0.000 1.175 44 T HN 1.084 nan 8.240 nan 0.000 0.529 45 R N -0.911 119.640 120.500 0.085 0.000 2.740 45 R HA 0.651 4.991 4.340 -0.000 0.000 0.273 45 R C -0.329 175.999 176.300 0.047 0.000 0.998 45 R CA -0.189 55.935 56.100 0.040 0.000 0.900 45 R CB 0.512 30.857 30.300 0.075 0.000 1.223 45 R HN 0.055 nan 8.270 nan 0.000 0.466 46 c N 1.484 120.002 118.600 -0.136 0.000 4.392 46 c HA -0.131 4.438 4.570 -0.000 0.000 0.280 46 c C 0.774 175.083 174.090 0.364 0.000 1.381 46 c CA 0.142 56.517 56.329 0.076 0.000 1.871 46 c CB -2.578 39.996 42.510 0.106 0.000 1.323 46 c HN 0.740 nan 8.230 nan 0.000 0.772 47 I N 3.098 123.796 120.570 0.215 0.000 2.845 47 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 47 I C 1.072 177.503 176.117 0.523 0.000 1.202 47 I CA 1.397 62.881 61.300 0.307 0.000 1.406 47 I CB 0.054 38.189 38.000 0.226 0.000 1.383 47 I HN 0.563 nan 8.210 nan 0.000 0.549 48 H N 4.135 123.368 119.070 0.272 0.000 2.985 48 H HA 0.792 5.348 4.556 -0.000 0.000 0.360 48 H C -1.099 174.285 175.328 0.094 0.000 1.221 48 H CA -0.974 55.180 56.048 0.177 0.000 1.121 48 H CB 1.791 31.598 29.762 0.076 0.000 1.854 48 H HN 0.506 nan 8.280 nan 0.000 0.551 49 S N 1.114 116.761 115.700 -0.089 0.000 2.643 49 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 49 S C -1.266 173.326 174.600 -0.013 0.000 1.166 49 S CA -1.112 57.025 58.200 -0.106 0.000 0.815 49 S CB 2.061 65.249 63.200 -0.019 0.000 1.139 49 S HN 0.829 nan 8.310 nan 0.000 0.472 50 N N -0.475 118.202 118.700 -0.039 0.000 2.410 50 N HA 0.517 5.257 4.740 -0.000 0.000 0.287 50 N C -2.398 173.119 175.510 0.012 0.000 1.044 50 N CA -0.389 52.673 53.050 0.019 0.000 0.881 50 N CB 0.980 39.462 38.487 -0.008 0.000 1.405 50 N HN 0.610 nan 8.380 nan 0.000 0.490 51 Y N 1.327 121.580 120.300 -0.079 0.000 2.504 51 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 51 Y C 0.214 176.213 175.900 0.165 0.000 0.974 51 Y CA -0.779 57.300 58.100 -0.035 0.000 1.232 51 Y CB 0.800 39.132 38.460 -0.213 0.000 1.108 51 Y HN 0.508 nan 8.280 nan 0.000 0.509 52 E N 3.521 123.882 120.200 0.267 0.000 2.152 52 E HA 0.098 4.448 4.350 -0.000 0.000 0.285 52 E C -1.439 175.369 176.600 0.345 0.000 1.043 52 E CA -0.644 55.901 56.400 0.241 0.000 0.839 52 E CB 0.501 30.259 29.700 0.096 0.000 1.069 52 E HN 0.559 nan 8.360 nan 0.000 0.399 53 Y N 4.205 124.607 120.300 0.171 0.000 2.365 53 Y HA 0.226 4.776 4.550 -0.000 0.000 0.340 53 Y C -0.211 175.658 175.900 -0.053 0.000 1.016 53 Y CA -0.325 57.770 58.100 -0.009 0.000 1.196 53 Y CB 0.988 39.426 38.460 -0.037 0.000 1.167 53 Y HN 0.468 nan 8.280 nan 0.000 0.509 54 S N 3.326 118.675 115.700 -0.585 0.000 2.654 54 S HA 0.330 4.800 4.470 -0.000 0.000 0.283 54 S C 0.511 174.518 174.600 -0.989 0.000 1.180 54 S CA -0.071 57.798 58.200 -0.552 0.000 1.021 54 S CB 1.533 64.550 63.200 -0.306 0.000 1.018 54 S HN 0.849 nan 8.310 nan 0.000 0.532 55 T N 1.656 115.882 114.554 -0.546 0.000 3.058 55 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 55 T C 0.657 175.241 174.700 -0.194 0.000 0.974 55 T CA -0.236 61.598 62.100 -0.443 0.000 0.893 55 T CB -0.378 68.358 68.868 -0.220 0.000 1.138 55 T HN 0.656 nan 8.240 nan 0.000 0.529 56 N N 0.953 119.552 118.700 -0.169 0.000 2.325 56 N HA 0.061 4.801 4.740 -0.000 0.000 0.182 56 N C 0.410 175.864 175.510 -0.093 0.000 1.088 56 N CA 0.498 53.484 53.050 -0.107 0.000 0.879 56 N CB 0.471 38.902 38.487 -0.094 0.000 0.983 56 N HN 0.399 nan 8.380 nan 0.000 0.471 57 D N -0.197 120.127 120.400 -0.127 0.000 2.379 57 D HA -0.035 4.605 4.640 -0.000 0.000 0.218 57 D C 0.082 176.361 176.300 -0.034 0.000 1.006 57 D CA 0.128 54.059 54.000 -0.116 0.000 0.893 57 D CB 0.018 40.723 40.800 -0.159 0.000 1.019 57 D HN 0.064 nan 8.370 nan 0.000 0.503 58 Y N 0.668 120.806 120.300 -0.270 0.000 3.018 58 Y HA -0.096 4.454 4.550 -0.000 0.000 0.181 58 Y C -0.137 175.698 175.900 -0.109 0.000 1.542 58 Y CA 0.489 58.483 58.100 -0.178 0.000 0.975 58 Y CB -1.109 37.319 38.460 -0.053 0.000 1.379 58 Y HN 0.094 nan 8.280 nan 0.000 0.423 59 G N 0.876 109.520 108.800 -0.260 0.000 2.548 59 G HA2 0.576 4.536 3.960 -0.000 0.000 0.301 59 G HA3 0.576 4.536 3.960 -0.000 0.000 0.301 59 G C -1.532 173.192 174.900 -0.294 0.000 1.349 59 G CA -0.692 44.292 45.100 -0.193 0.000 0.792 59 G HN 0.250 nan 8.290 nan 0.000 0.481 60 F N -0.287 119.740 119.950 0.129 0.000 2.538 60 F HA 0.686 5.213 4.527 -0.000 0.000 0.325 60 F C 0.495 176.277 175.800 -0.030 0.000 1.066 60 F CA -0.737 57.324 58.000 0.103 0.000 0.946 60 F CB 2.783 41.880 39.000 0.162 0.000 1.199 60 F HN 0.177 nan 8.300 nan 0.000 0.473 61 K N 2.063 122.524 120.400 0.101 0.000 2.478 61 K HA 0.515 4.835 4.320 -0.000 0.000 0.236 61 K C -1.448 175.034 176.600 -0.197 0.000 1.021 61 K CA -0.295 55.957 56.287 -0.058 0.000 1.010 61 K CB 0.953 33.432 32.500 -0.036 0.000 1.331 61 K HN 0.413 nan 8.250 nan 0.000 0.470 62 V N 2.655 122.266 119.914 -0.506 0.000 2.546 62 V HA 0.289 4.409 4.120 -0.000 0.000 0.284 62 V C 0.060 175.683 176.094 -0.786 0.000 1.050 62 V CA -0.279 61.502 62.300 -0.865 0.000 0.981 62 V CB 1.703 32.514 31.823 -1.687 0.000 0.990 62 V HN 0.656 nan 8.190 nan 0.000 0.474 63 T N 3.311 117.571 114.554 -0.489 0.000 2.824 63 T HA 0.513 4.862 4.350 -0.000 0.000 0.282 63 T C -0.196 174.374 174.700 -0.217 0.000 0.993 63 T CA -0.357 61.574 62.100 -0.281 0.000 0.967 63 T CB 1.593 70.371 68.868 -0.150 0.000 0.960 63 T HN 0.701 nan 8.240 nan 0.000 0.441 64 T N 2.227 116.719 114.554 -0.102 0.000 2.908 64 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 64 T C -0.897 173.683 174.700 -0.200 0.000 1.034 64 T CA -0.503 61.529 62.100 -0.114 0.000 1.010 64 T CB 1.614 70.526 68.868 0.073 0.000 1.068 64 T HN 0.881 nan 8.240 nan 0.000 0.481 65 A N 0.751 123.334 122.820 -0.394 0.000 2.612 65 A HA 1.007 5.327 4.320 -0.000 0.000 0.293 65 A C -0.225 177.187 177.584 -0.287 0.000 1.075 65 A CA -0.045 51.746 52.037 -0.410 0.000 0.680 65 A CB 1.513 20.285 19.000 -0.380 0.000 1.279 65 A HN 1.368 nan 8.150 nan 0.000 0.411 66 G N -0.827 107.755 108.800 -0.363 0.000 2.360 66 G HA2 0.507 4.467 3.960 -0.000 0.000 0.276 66 G HA3 0.507 4.467 3.960 -0.000 0.000 0.276 66 G C -1.397 173.376 174.900 -0.212 0.000 1.256 66 G CA -0.621 44.379 45.100 -0.167 0.000 0.890 66 G HN 0.828 nan 8.290 nan 0.000 0.486 67 F N 0.588 120.596 119.950 0.098 0.000 2.483 67 F HA 0.509 5.036 4.527 0.000 0.000 0.329 67 F C 0.884 176.711 175.800 0.045 0.000 1.064 67 F CA -1.109 56.945 58.000 0.091 0.000 0.986 67 F CB 1.823 40.892 39.000 0.116 0.000 1.218 67 F HN 0.263 nan 8.300 nan 0.000 0.484 68 N N 2.482 121.352 118.700 0.282 0.000 2.288 68 N HA 0.117 4.857 4.740 -0.000 0.000 0.237 68 N C -1.637 173.933 175.510 0.100 0.000 1.311 68 N CA -1.207 51.925 53.050 0.136 0.000 0.909 68 N CB 0.581 39.129 38.487 0.102 0.000 1.167 68 N HN 0.239 nan 8.380 nan 0.000 0.476 69 P HA 0.013 nan 4.420 nan 0.000 0.235 69 P C 0.014 177.321 177.300 0.011 0.000 1.177 69 P CA 0.691 63.810 63.100 0.032 0.000 0.785 69 P CB 0.624 32.335 31.700 0.019 0.000 0.885 70 N N 0.083 118.790 118.700 0.011 0.000 2.620 70 N HA 0.106 4.846 4.740 -0.000 0.000 0.307 70 N C 0.244 175.737 175.510 -0.027 0.000 1.316 70 N CA -0.261 52.784 53.050 -0.008 0.000 0.931 70 N CB 0.588 39.077 38.487 0.002 0.000 1.116 70 N HN -0.349 nan 8.380 nan 0.000 0.573 71 D N -0.438 119.928 120.400 -0.056 0.000 2.593 71 D HA 0.112 4.752 4.640 -0.000 0.000 0.241 71 D C -0.645 175.593 176.300 -0.104 0.000 1.257 71 D CA 0.048 53.961 54.000 -0.146 0.000 0.828 71 D CB 0.125 40.776 40.800 -0.247 0.000 1.049 71 D HN 0.522 nan 8.370 nan 0.000 0.490 72 E N 0.292 120.525 120.200 0.055 0.000 2.374 72 E HA 0.104 4.453 4.350 -0.000 0.000 0.260 72 E C -0.462 176.382 176.600 0.406 0.000 1.101 72 E CA -0.507 55.996 56.400 0.172 0.000 0.907 72 E CB 1.139 30.920 29.700 0.135 0.000 1.014 72 E HN 0.096 nan 8.360 nan 0.000 0.427 73 Y N 1.983 122.486 120.300 0.339 0.000 2.434 73 Y HA 0.297 4.847 4.550 -0.000 0.000 0.341 73 Y C -1.390 174.624 175.900 0.191 0.000 0.965 73 Y CA -0.746 57.582 58.100 0.379 0.000 1.205 73 Y CB 0.186 38.850 38.460 0.341 0.000 1.121 73 Y HN 0.348 nan 8.280 nan 0.000 0.507 74 L N 5.771 126.929 121.223 -0.108 0.000 2.352 74 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 74 L C -0.617 176.080 176.870 -0.288 0.000 1.034 74 L CA -0.695 54.077 54.840 -0.113 0.000 0.806 74 L CB 1.530 43.572 42.059 -0.028 0.000 1.244 74 L HN 0.558 nan 8.230 nan 0.000 0.447 75 K N 1.840 122.164 120.400 -0.125 0.000 2.545 75 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 75 K C -1.570 175.015 176.600 -0.024 0.000 0.948 75 K CA -0.503 55.721 56.287 -0.104 0.000 0.827 75 K CB 1.132 33.622 32.500 -0.018 0.000 1.128 75 K HN 0.370 nan 8.250 nan 0.000 0.429 76 I N 2.332 122.899 120.570 -0.005 0.000 2.577 76 I HA 0.255 4.425 4.170 -0.000 0.000 0.305 76 I C -0.357 175.818 176.117 0.097 0.000 0.986 76 I CA -0.272 61.069 61.300 0.067 0.000 1.189 76 I CB 1.732 39.800 38.000 0.115 0.000 1.355 76 I HN 0.550 nan 8.210 nan 0.000 0.476 77 D N 4.916 125.392 120.400 0.127 0.000 2.513 77 D HA 0.269 4.909 4.640 -0.000 0.000 0.295 77 D C -0.706 175.659 176.300 0.108 0.000 1.202 77 D CA -0.091 53.945 54.000 0.060 0.000 0.849 77 D CB 0.331 41.145 40.800 0.023 0.000 1.116 77 D HN 0.202 nan 8.370 nan 0.000 0.502 78 F N -0.730 119.178 119.950 -0.070 0.000 2.452 78 F HA 0.660 5.187 4.527 -0.000 0.000 0.353 78 F C 0.274 176.047 175.800 -0.045 0.000 1.089 78 F CA -1.017 56.950 58.000 -0.056 0.000 1.080 78 F CB 1.275 40.231 39.000 -0.074 0.000 1.399 78 F HN -0.384 nan 8.300 nan 0.000 0.492 79 K N 0.510 120.995 120.400 0.142 0.000 2.259 79 K HA 0.742 5.062 4.320 -0.000 0.000 0.249 79 K C -1.846 174.854 176.600 0.168 0.000 0.942 79 K CA -0.946 55.405 56.287 0.106 0.000 0.816 79 K CB 2.437 35.077 32.500 0.233 0.000 1.155 79 K HN 0.564 nan 8.250 nan 0.000 0.428 80 V N 3.954 123.958 119.914 0.151 0.000 2.733 80 V HA 0.496 4.615 4.120 -0.000 0.000 0.306 80 V C -1.718 174.505 176.094 0.215 0.000 1.084 80 V CA -0.737 61.588 62.300 0.042 0.000 0.905 80 V CB 1.434 33.224 31.823 -0.056 0.000 1.010 80 V HN 0.798 nan 8.190 nan 0.000 0.424 81 Y N 4.172 124.530 120.300 0.097 0.000 2.581 81 Y HA 0.839 5.389 4.550 -0.000 0.000 0.337 81 Y C -3.061 172.858 175.900 0.032 0.000 1.108 81 Y CA -2.896 55.234 58.100 0.049 0.000 1.033 81 Y CB 1.465 39.924 38.460 -0.002 0.000 1.318 81 Y HN 0.412 nan 8.280 nan 0.000 0.459 82 P HA 0.345 nan 4.420 nan 0.000 0.275 82 P C -0.670 176.760 177.300 0.216 0.000 1.266 82 P CA 0.026 63.197 63.100 0.118 0.000 0.793 82 P CB 1.774 33.421 31.700 -0.088 0.000 1.074 83 T N -0.449 114.230 114.554 0.208 0.000 2.883 83 T HA 0.145 4.495 4.350 -0.000 0.000 0.301 83 T C 0.974 175.746 174.700 0.120 0.000 1.158 83 T CA -0.625 61.590 62.100 0.193 0.000 1.007 83 T CB 1.672 70.662 68.868 0.204 0.000 1.186 83 T HN 0.321 nan 8.240 nan 0.000 0.499 84 K N 0.872 121.313 120.400 0.068 0.000 2.074 84 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 84 K C 1.402 177.956 176.600 -0.077 0.000 1.048 84 K CA 1.914 58.209 56.287 0.015 0.000 0.926 84 K CB 0.016 32.515 32.500 -0.002 0.000 0.713 84 K HN 0.461 nan 8.250 nan 0.000 0.444 85 E N -0.874 119.190 120.200 -0.227 0.000 2.204 85 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 85 E C -0.174 176.016 176.600 -0.682 0.000 0.989 85 E CA 0.986 57.052 56.400 -0.556 0.000 0.824 85 E CB 0.093 29.218 29.700 -0.959 0.000 0.756 85 E HN 0.160 nan 8.360 nan 0.000 0.477 86 F N -1.093 118.818 119.950 -0.065 0.000 2.629 86 F HA 0.415 4.941 4.527 -0.000 0.000 0.316 86 F C -2.111 173.703 175.800 0.023 0.000 1.081 86 F CA -3.020 54.944 58.000 -0.059 0.000 0.954 86 F CB 0.596 39.467 39.000 -0.215 0.000 1.337 86 F HN -0.314 nan 8.300 nan 0.000 0.474 87 P HA -0.021 nan 4.420 nan 0.000 0.266 87 P C 0.247 177.692 177.300 0.242 0.000 1.186 87 P CA 0.274 63.511 63.100 0.229 0.000 0.767 87 P CB 0.622 32.438 31.700 0.193 0.000 0.820 88 A N 3.068 126.051 122.820 0.271 0.000 2.076 88 A HA -0.126 4.193 4.320 -0.000 0.000 0.220 88 A C 2.077 179.795 177.584 0.223 0.000 1.160 88 A CA 1.833 54.056 52.037 0.309 0.000 0.653 88 A CB -1.193 18.062 19.000 0.425 0.000 0.801 88 A HN 0.610 nan 8.150 nan 0.000 0.455 89 A N -1.572 121.285 122.820 0.061 0.000 2.239 89 A HA 0.032 4.352 4.320 -0.000 0.000 0.209 89 A C 0.942 178.409 177.584 -0.195 0.000 1.171 89 A CA 0.751 52.546 52.037 -0.403 0.000 0.768 89 A CB -0.681 18.064 19.000 -0.425 0.000 0.790 89 A HN 0.746 nan 8.150 nan 0.000 0.478 90 H N -0.221 118.796 119.070 -0.088 0.000 2.683 90 H HA 0.603 5.159 4.556 -0.000 0.000 0.270 90 H C -0.067 175.276 175.328 0.026 0.000 1.201 90 H CA -0.736 55.265 56.048 -0.079 0.000 1.277 90 H CB 0.019 29.677 29.762 -0.174 0.000 1.400 90 H HN 0.280 nan 8.280 nan 0.000 0.504 91 M N 3.416 123.173 119.600 0.261 0.000 2.531 91 M HA 0.300 4.780 4.480 -0.000 0.000 0.262 91 M C -0.823 175.596 176.300 0.198 0.000 1.168 91 M CA -0.988 54.438 55.300 0.210 0.000 0.926 91 M CB 1.702 34.372 32.600 0.116 0.000 1.445 91 M HN 0.463 nan 8.290 nan 0.000 0.531 92 L N 0.761 121.980 121.223 -0.007 0.000 2.362 92 L HA 0.607 4.947 4.340 -0.000 0.000 0.271 92 L C -1.589 175.122 176.870 -0.265 0.000 1.002 92 L CA -0.674 54.103 54.840 -0.105 0.000 0.818 92 L CB 1.627 43.586 42.059 -0.167 0.000 1.298 92 L HN 0.600 nan 8.230 nan 0.000 0.420 93 I N 3.591 124.083 120.570 -0.129 0.000 2.312 93 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 93 I C -0.788 175.257 176.117 -0.120 0.000 1.008 93 I CA -0.201 61.041 61.300 -0.097 0.000 1.226 93 I CB 1.359 39.334 38.000 -0.041 0.000 1.371 93 I HN 0.533 nan 8.210 nan 0.000 0.468 94 D N 6.660 127.014 120.400 -0.076 0.000 2.772 94 D HA 0.403 5.042 4.640 -0.000 0.000 0.273 94 D C -0.176 176.174 176.300 0.083 0.000 1.233 94 D CA -0.173 53.832 54.000 0.008 0.000 0.984 94 D CB 0.605 41.475 40.800 0.116 0.000 1.000 94 D HN 0.541 nan 8.370 nan 0.000 0.514 95 A N 2.845 125.671 122.820 0.011 0.000 2.303 95 A HA 0.562 4.882 4.320 -0.000 0.000 0.317 95 A C -1.063 176.522 177.584 0.002 0.000 1.149 95 A CA -1.016 51.041 52.037 0.033 0.000 0.822 95 A CB 0.863 19.786 19.000 -0.128 0.000 1.131 95 A HN 0.307 nan 8.150 nan 0.000 0.493 96 P HA -0.299 nan 4.420 nan 0.000 0.212 96 P C 1.611 178.907 177.300 -0.006 0.000 1.128 96 P CA 2.502 65.613 63.100 0.017 0.000 0.961 96 P CB -0.022 31.699 31.700 0.034 0.000 0.782 97 S N -0.640 115.064 115.700 0.008 0.000 2.335 97 S HA -0.022 4.448 4.470 -0.000 0.000 0.217 97 S C 1.084 175.688 174.600 0.006 0.000 1.032 97 S CA 0.480 58.693 58.200 0.023 0.000 0.985 97 S CB -1.081 62.158 63.200 0.065 0.000 0.896 97 S HN 0.004 nan 8.310 nan 0.000 0.445 98 V N 3.514 123.427 119.914 -0.001 0.000 2.790 98 V HA -0.063 4.057 4.120 -0.000 0.000 0.304 98 V C 0.415 176.404 176.094 -0.175 0.000 1.142 98 V CA 0.111 62.339 62.300 -0.120 0.000 1.282 98 V CB -0.948 30.729 31.823 -0.244 0.000 0.877 98 V HN 0.365 nan 8.190 nan 0.000 0.504 99 F N 2.463 122.210 119.950 -0.339 0.000 2.629 99 F HA 0.270 4.797 4.527 -0.000 0.000 0.369 99 F C 1.099 176.806 175.800 -0.156 0.000 1.125 99 F CA 0.387 58.275 58.000 -0.188 0.000 1.330 99 F CB 0.052 38.951 39.000 -0.169 0.000 1.071 99 F HN 0.692 nan 8.300 nan 0.000 0.595 100 A N 2.826 125.627 122.820 -0.032 0.000 2.546 100 A HA 0.501 4.821 4.320 -0.000 0.000 0.243 100 A C 0.057 177.673 177.584 0.053 0.000 1.063 100 A CA 0.343 52.377 52.037 -0.004 0.000 0.757 100 A CB -0.506 18.502 19.000 0.014 0.000 0.991 100 A HN 1.048 nan 8.150 nan 0.000 0.503 101 A N 4.107 126.933 122.820 0.010 0.000 2.515 101 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 101 A C -2.949 174.660 177.584 0.043 0.000 1.094 101 A CA -1.699 50.353 52.037 0.025 0.000 0.718 101 A CB 1.576 20.558 19.000 -0.029 0.000 1.307 101 A HN 0.657 nan 8.150 nan 0.000 0.408 102 P HA 0.344 nan 4.420 nan 0.000 0.282 102 P C -1.605 175.733 177.300 0.064 0.000 1.259 102 P CA -0.178 62.954 63.100 0.053 0.000 0.826 102 P CB 0.969 32.655 31.700 -0.024 0.000 1.064 103 Y N 0.275 120.547 120.300 -0.047 0.000 2.646 103 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 103 Y C -0.138 175.697 175.900 -0.109 0.000 1.004 103 Y CA -0.479 57.611 58.100 -0.016 0.000 1.301 103 Y CB 0.943 39.417 38.460 0.024 0.000 1.093 103 Y HN 0.281 nan 8.280 nan 0.000 0.530 104 E N 4.173 124.289 120.200 -0.141 0.000 2.130 104 E HA 0.268 4.618 4.350 -0.000 0.000 0.284 104 E C -0.938 175.550 176.600 -0.186 0.000 1.018 104 E CA -0.567 55.712 56.400 -0.202 0.000 0.817 104 E CB 1.566 31.138 29.700 -0.213 0.000 1.078 104 E HN 0.312 nan 8.360 nan 0.000 0.396 105 V N 6.328 126.067 119.914 -0.292 0.000 2.339 105 V HA 0.045 4.165 4.120 -0.000 0.000 0.261 105 V C 1.232 177.156 176.094 -0.284 0.000 1.058 105 V CA 0.227 62.309 62.300 -0.364 0.000 0.897 105 V CB 0.288 31.670 31.823 -0.735 0.000 1.052 105 V HN 0.776 nan 8.190 nan 0.000 0.480 106 I N 2.797 123.245 120.570 -0.203 0.000 2.113 106 I HA -0.059 4.111 4.170 -0.000 0.000 0.238 106 I C 1.215 177.227 176.117 -0.175 0.000 1.070 106 I CA 1.507 62.694 61.300 -0.187 0.000 1.332 106 I CB 0.305 38.154 38.000 -0.252 0.000 1.044 106 I HN 0.635 nan 8.210 nan 0.000 0.402 107 E N -0.930 119.162 120.200 -0.179 0.000 2.343 107 E HA 0.346 4.695 4.350 -0.000 0.000 0.278 107 E C -1.215 175.254 176.600 -0.217 0.000 0.910 107 E CA -0.371 55.950 56.400 -0.133 0.000 0.757 107 E CB 2.082 31.754 29.700 -0.047 0.000 1.218 107 E HN -0.080 nan 8.360 nan 0.000 0.435 108 T N 1.139 115.501 114.554 -0.320 0.000 2.894 108 T HA 0.190 4.540 4.350 -0.000 0.000 0.309 108 T C -0.829 173.490 174.700 -0.634 0.000 1.208 108 T CA -0.426 61.313 62.100 -0.600 0.000 1.016 108 T CB 1.253 69.850 68.868 -0.453 0.000 1.192 108 T HN 0.631 nan 8.240 nan 0.000 0.491 109 D N 1.322 121.282 120.400 -0.734 0.000 2.398 109 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 109 D C 0.752 177.094 176.300 0.071 0.000 1.094 109 D CA 0.122 53.981 54.000 -0.234 0.000 0.839 109 D CB -0.216 40.533 40.800 -0.086 0.000 0.963 109 D HN 0.723 nan 8.370 nan 0.000 0.506 110 Y N 0.269 120.597 120.300 0.046 0.000 2.902 110 Y HA -0.345 4.205 4.550 -0.000 0.000 0.486 110 Y C 1.685 177.580 175.900 -0.009 0.000 1.163 110 Y CA 1.923 60.104 58.100 0.136 0.000 2.765 110 Y CB -1.399 37.104 38.460 0.073 0.000 0.870 110 Y HN 0.121 nan 8.280 nan 0.000 0.536 111 E N -0.891 119.401 120.200 0.152 0.000 2.299 111 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 111 E C 1.773 178.391 176.600 0.030 0.000 0.998 111 E CA 1.439 57.860 56.400 0.034 0.000 0.851 111 E CB 0.025 29.761 29.700 0.059 0.000 0.795 111 E HN 0.662 nan 8.360 nan 0.000 0.492 112 T N -0.841 113.793 114.554 0.133 0.000 3.221 112 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 112 T C -0.335 174.632 174.700 0.445 0.000 0.988 112 T CA 0.004 62.254 62.100 0.249 0.000 1.163 112 T CB 0.318 69.365 68.868 0.298 0.000 1.098 112 T HN 0.193 nan 8.240 nan 0.000 0.422 113 Y N 0.052 120.515 120.300 0.271 0.000 2.605 113 Y HA 0.830 5.380 4.550 -0.000 0.000 0.343 113 Y C -0.649 175.358 175.900 0.177 0.000 1.036 113 Y CA -1.334 56.930 58.100 0.272 0.000 1.065 113 Y CB 1.610 40.139 38.460 0.114 0.000 1.288 113 Y HN -0.006 nan 8.280 nan 0.000 0.481 114 S N 0.987 116.709 115.700 0.036 0.000 2.575 114 S HA 0.599 5.069 4.470 -0.000 0.000 0.278 114 S C -1.806 172.831 174.600 0.062 0.000 1.139 114 S CA -0.563 57.529 58.200 -0.179 0.000 0.954 114 S CB 0.722 63.572 63.200 -0.583 0.000 1.054 114 S HN 0.884 nan 8.310 nan 0.000 0.483 115 C N 4.873 124.167 119.300 -0.011 0.000 2.251 115 C HA 0.683 5.143 4.460 -0.000 0.000 0.323 115 C C -0.032 174.944 174.990 -0.023 0.000 1.241 115 C CA -0.689 58.286 59.018 -0.072 0.000 1.601 115 C CB -0.368 27.122 27.740 -0.418 0.000 2.251 115 C HN 0.691 nan 8.230 nan 0.000 0.488 116 V N 4.183 124.240 119.914 0.238 0.000 2.435 116 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 116 V C -0.693 175.665 176.094 0.439 0.000 1.030 116 V CA -0.532 61.877 62.300 0.182 0.000 0.881 116 V CB 1.420 33.258 31.823 0.025 0.000 0.983 116 V HN 0.725 nan 8.190 nan 0.000 0.445 117 Y N 3.058 123.425 120.300 0.112 0.000 2.468 117 Y HA 0.727 5.277 4.550 -0.000 0.000 0.342 117 Y C 0.026 175.936 175.900 0.017 0.000 1.021 117 Y CA -0.928 57.259 58.100 0.146 0.000 1.079 117 Y CB 2.180 40.721 38.460 0.135 0.000 1.226 117 Y HN 0.586 nan 8.280 nan 0.000 0.460 118 S N 4.889 120.351 115.700 -0.396 0.000 2.653 118 S HA 0.579 5.049 4.470 -0.000 0.000 0.268 118 S C -1.956 172.350 174.600 -0.489 0.000 1.153 118 S CA -0.421 57.580 58.200 -0.333 0.000 1.036 118 S CB 0.041 63.233 63.200 -0.012 0.000 1.103 118 S HN 0.937 nan 8.310 nan 0.000 0.466 119 c N 6.524 124.813 118.600 -0.519 0.000 2.931 119 c HA 0.623 5.193 4.570 -0.000 0.000 0.370 119 c C -1.451 172.508 174.090 -0.218 0.000 1.071 119 c CA -0.546 55.519 56.329 -0.440 0.000 1.266 119 c CB 0.096 42.191 42.510 -0.692 0.000 1.691 119 c HN 0.923 nan 8.230 nan 0.000 0.511 120 I N 5.159 125.654 120.570 -0.125 0.000 2.339 120 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 120 I C 0.744 176.846 176.117 -0.025 0.000 0.994 120 I CA 0.239 61.515 61.300 -0.041 0.000 1.191 120 I CB 2.071 40.073 38.000 0.002 0.000 1.343 120 I HN 0.637 nan 8.210 nan 0.000 0.458 121 T N 4.317 118.870 114.554 -0.001 0.000 2.907 121 T HA 0.104 4.454 4.350 -0.000 0.000 0.298 121 T C 0.827 175.549 174.700 0.038 0.000 1.017 121 T CA 0.062 62.170 62.100 0.014 0.000 1.118 121 T CB 1.495 70.376 68.868 0.021 0.000 0.948 121 T HN 0.674 nan 8.240 nan 0.000 0.531 122 T N 1.201 115.791 114.554 0.059 0.000 3.234 122 T HA 0.099 4.449 4.350 -0.000 0.000 0.235 122 T C 0.931 175.690 174.700 0.099 0.000 0.971 122 T CA 0.251 62.396 62.100 0.076 0.000 1.292 122 T CB 0.138 69.049 68.868 0.073 0.000 0.994 122 T HN 0.530 nan 8.240 nan 0.000 0.412 123 D N -0.292 120.203 120.400 0.158 0.000 3.195 123 D HA 0.269 4.909 4.640 -0.000 0.000 0.245 123 D C 0.697 177.028 176.300 0.052 0.000 1.462 123 D CA 0.172 54.241 54.000 0.115 0.000 1.259 123 D CB 0.340 41.235 40.800 0.157 0.000 1.199 123 D HN 0.039 nan 8.370 nan 0.000 0.345 124 N N -0.466 118.245 118.700 0.018 0.000 2.365 124 N HA 0.124 4.864 4.740 -0.000 0.000 0.257 124 N C -1.211 173.886 175.510 -0.688 0.000 1.287 124 N CA 0.025 52.905 53.050 -0.283 0.000 0.882 124 N CB 1.455 39.739 38.487 -0.339 0.000 1.250 124 N HN 0.166 nan 8.380 nan 0.000 0.507 125 Y N 0.406 120.687 120.300 -0.032 0.000 2.669 125 Y HA 0.444 4.994 4.550 -0.000 0.000 0.335 125 Y C 0.084 175.953 175.900 -0.051 0.000 1.116 125 Y CA -1.031 57.041 58.100 -0.047 0.000 1.081 125 Y CB 1.443 39.869 38.460 -0.057 0.000 1.297 125 Y HN -0.163 nan 8.280 nan 0.000 0.484 126 K N -0.934 119.523 120.400 0.095 0.000 2.533 126 K HA 0.800 5.120 4.320 -0.000 0.000 0.272 126 K C -1.670 174.917 176.600 -0.022 0.000 0.985 126 K CA -1.023 55.269 56.287 0.009 0.000 0.876 126 K CB 2.116 34.588 32.500 -0.047 0.000 1.452 126 K HN 0.425 nan 8.250 nan 0.000 0.439 127 S N 0.867 116.524 115.700 -0.072 0.000 2.622 127 S HA 0.159 4.629 4.470 -0.000 0.000 0.283 127 S C -1.287 173.007 174.600 -0.511 0.000 1.197 127 S CA -0.611 57.524 58.200 -0.109 0.000 1.146 127 S CB 0.625 63.940 63.200 0.191 0.000 1.007 127 S HN 0.569 nan 8.310 nan 0.000 0.478 128 E N 3.678 123.447 120.200 -0.719 0.000 2.158 128 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 128 E C -1.459 174.496 176.600 -1.074 0.000 0.911 128 E CA -0.534 55.403 56.400 -0.771 0.000 0.767 128 E CB 0.757 30.218 29.700 -0.399 0.000 1.120 128 E HN 0.414 nan 8.360 nan 0.000 0.405 129 F N 2.128 121.815 119.950 -0.438 0.000 2.577 129 F HA 0.796 5.323 4.527 -0.000 0.000 0.318 129 F C 0.162 175.619 175.800 -0.571 0.000 1.065 129 F CA -0.799 56.891 58.000 -0.517 0.000 0.929 129 F CB 2.320 41.044 39.000 -0.461 0.000 1.237 129 F HN 0.539 nan 8.300 nan 0.000 0.468 130 A N 1.523 123.990 122.820 -0.589 0.000 2.594 130 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 130 A C -2.019 175.159 177.584 -0.677 0.000 1.105 130 A CA -0.655 51.136 52.037 -0.410 0.000 0.694 130 A CB 1.308 20.149 19.000 -0.265 0.000 1.291 130 A HN 0.591 nan 8.150 nan 0.000 0.410 131 F N -0.663 119.416 119.950 0.216 0.000 2.599 131 F HA 0.621 5.148 4.527 -0.000 0.000 0.311 131 F C -0.218 175.719 175.800 0.229 0.000 1.076 131 F CA -0.822 57.195 58.000 0.027 0.000 0.937 131 F CB 2.595 41.232 39.000 -0.606 0.000 1.282 131 F HN 0.258 nan 8.300 nan 0.000 0.460 132 V N 3.034 123.146 119.914 0.329 0.000 2.305 132 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 132 V C -0.959 175.267 176.094 0.220 0.000 1.020 132 V CA -0.639 61.853 62.300 0.319 0.000 0.811 132 V CB 0.413 32.454 31.823 0.363 0.000 1.031 132 V HN 0.469 nan 8.190 nan 0.000 0.439 133 F N 2.713 122.791 119.950 0.214 0.000 2.404 133 F HA 0.656 5.183 4.527 -0.000 0.000 0.345 133 F C 0.749 176.723 175.800 0.289 0.000 1.110 133 F CA 0.160 58.242 58.000 0.138 0.000 1.130 133 F CB 1.876 40.673 39.000 -0.338 0.000 1.129 133 F HN 0.426 nan 8.300 nan 0.000 0.500 134 S N 2.394 118.475 115.700 0.634 0.000 2.599 134 S HA 0.496 4.966 4.470 -0.000 0.000 0.287 134 S C 0.680 175.627 174.600 0.578 0.000 1.105 134 S CA -0.861 57.679 58.200 0.567 0.000 0.899 134 S CB 1.426 64.839 63.200 0.354 0.000 1.100 134 S HN 0.612 nan 8.310 nan 0.000 0.482 135 R N 1.157 121.858 120.500 0.336 0.000 2.297 135 R HA 0.133 4.473 4.340 -0.000 0.000 0.197 135 R C 0.392 176.834 176.300 0.236 0.000 0.943 135 R CA 0.438 56.590 56.100 0.087 0.000 1.038 135 R CB -0.538 29.671 30.300 -0.151 0.000 0.957 135 R HN 0.814 nan 8.270 nan 0.000 0.484 136 T N -0.729 113.957 114.554 0.220 0.000 2.885 136 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 136 T C -2.518 172.025 174.700 -0.262 0.000 1.019 136 T CA -2.115 60.006 62.100 0.035 0.000 1.010 136 T CB 2.891 71.762 68.868 0.005 0.000 1.022 136 T HN -0.151 nan 8.240 nan 0.000 0.466 137 P HA 0.277 nan 4.420 nan 0.000 0.227 137 P C -0.589 176.409 177.300 -0.503 0.000 1.801 137 P CA -0.316 62.067 63.100 -1.195 0.000 0.971 137 P CB 0.021 30.751 31.700 -1.617 0.000 1.653 138 Q N 0.159 119.805 119.800 -0.258 0.000 2.368 138 Q HA 0.239 4.578 4.340 -0.000 0.000 0.256 138 Q C 1.366 177.370 176.000 0.008 0.000 0.980 138 Q CA -0.069 55.687 55.803 -0.077 0.000 0.887 138 Q CB 0.955 29.676 28.738 -0.029 0.000 1.221 138 Q HN 0.005 nan 8.270 nan 0.000 0.458 139 T N -0.004 114.593 114.554 0.072 0.000 3.118 139 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 139 T C 1.186 176.035 174.700 0.249 0.000 1.139 139 T CA 1.297 63.504 62.100 0.177 0.000 1.085 139 T CB 0.184 69.153 68.868 0.167 0.000 0.934 139 T HN 0.396 nan 8.240 nan 0.000 0.518 140 S N -0.592 115.197 115.700 0.148 0.000 2.559 140 S HA 0.458 4.928 4.470 -0.000 0.000 0.226 140 S C 1.347 175.985 174.600 0.063 0.000 1.000 140 S CA 0.223 58.495 58.200 0.121 0.000 0.948 140 S CB -0.500 62.752 63.200 0.086 0.000 0.870 140 S HN 0.705 nan 8.310 nan 0.000 0.497 141 G N 2.595 111.431 108.800 0.059 0.000 2.492 141 G HA2 0.078 4.038 3.960 -0.000 0.000 0.308 141 G HA3 0.078 4.038 3.960 -0.000 0.000 0.308 141 G C -1.032 173.870 174.900 0.003 0.000 1.323 141 G CA 0.088 45.207 45.100 0.032 0.000 1.132 141 G HN 0.394 nan 8.290 nan 0.000 0.630 142 P HA 0.093 nan 4.420 nan 0.000 0.236 142 P C 1.590 178.832 177.300 -0.096 0.000 1.177 142 P CA 1.156 64.227 63.100 -0.047 0.000 0.773 142 P CB 0.169 31.854 31.700 -0.024 0.000 0.878 143 A N 0.894 123.706 122.820 -0.013 0.000 1.835 143 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 143 A C 2.388 179.888 177.584 -0.140 0.000 1.199 143 A CA 2.193 54.232 52.037 0.003 0.000 0.615 143 A CB -1.656 17.449 19.000 0.175 0.000 0.838 143 A HN 0.027 nan 8.150 nan 0.000 0.444 144 V N 0.066 119.903 119.914 -0.129 0.000 2.278 144 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 144 V C 2.554 178.383 176.094 -0.442 0.000 1.062 144 V CA 2.637 64.737 62.300 -0.334 0.000 1.038 144 V CB -1.066 30.547 31.823 -0.352 0.000 0.646 144 V HN 0.617 nan 8.190 nan 0.000 0.447 145 E N 0.239 120.250 120.200 -0.314 0.000 2.049 145 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 145 E C 2.129 178.507 176.600 -0.371 0.000 1.007 145 E CA 1.780 57.994 56.400 -0.311 0.000 0.809 145 E CB -0.345 29.228 29.700 -0.212 0.000 0.749 145 E HN 0.498 nan 8.360 nan 0.000 0.450 146 K N -0.612 119.542 120.400 -0.410 0.000 1.985 146 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 146 K C 2.205 178.511 176.600 -0.490 0.000 1.047 146 K CA 2.123 58.092 56.287 -0.530 0.000 0.932 146 K CB -0.895 31.046 32.500 -0.932 0.000 0.716 146 K HN 0.104 nan 8.250 nan 0.000 0.439 147 T N 0.159 114.438 114.554 -0.458 0.000 2.821 147 T HA -0.026 4.323 4.350 -0.000 0.000 0.267 147 T C 1.687 176.141 174.700 -0.411 0.000 1.046 147 T CA 1.203 63.099 62.100 -0.341 0.000 1.139 147 T CB -0.372 68.412 68.868 -0.138 0.000 0.871 147 T HN 0.384 nan 8.240 nan 0.000 0.454 148 A N 1.195 123.577 122.820 -0.730 0.000 2.019 148 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 148 A C 2.526 179.850 177.584 -0.434 0.000 1.164 148 A CA 1.775 53.177 52.037 -1.059 0.000 0.644 148 A CB -0.874 17.061 19.000 -1.776 0.000 0.805 148 A HN 0.507 nan 8.150 nan 0.000 0.449 149 A N -0.333 122.273 122.820 -0.356 0.000 1.841 149 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 149 A C 2.200 179.688 177.584 -0.159 0.000 1.195 149 A CA 1.786 53.694 52.037 -0.215 0.000 0.611 149 A CB -1.158 17.717 19.000 -0.209 0.000 0.835 149 A HN 0.440 nan 8.150 nan 0.000 0.443 150 V N -0.884 118.906 119.914 -0.207 0.000 2.282 150 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 150 V C 2.369 178.361 176.094 -0.169 0.000 1.057 150 V CA 2.396 64.570 62.300 -0.209 0.000 1.032 150 V CB -1.174 30.476 31.823 -0.289 0.000 0.645 150 V HN 0.574 nan 8.190 nan 0.000 0.447 151 F N 0.469 120.359 119.950 -0.101 0.000 2.095 151 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 151 F C 2.576 178.355 175.800 -0.035 0.000 1.104 151 F CA 1.740 59.714 58.000 -0.043 0.000 1.232 151 F CB -0.416 38.622 39.000 0.063 0.000 0.987 151 F HN 0.204 nan 8.300 nan 0.000 0.475 152 N N 0.750 119.547 118.700 0.162 0.000 2.043 152 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 152 N C 1.530 177.057 175.510 0.028 0.000 1.037 152 N CA 1.376 54.477 53.050 0.085 0.000 0.851 152 N CB -0.539 37.974 38.487 0.043 0.000 1.027 152 N HN 0.301 nan 8.380 nan 0.000 0.422 153 K N 0.610 121.005 120.400 -0.009 0.000 2.442 153 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 153 K C 0.913 177.494 176.600 -0.031 0.000 1.044 153 K CA 0.606 56.877 56.287 -0.027 0.000 0.941 153 K CB 0.026 32.499 32.500 -0.046 0.000 0.759 153 K HN 0.239 nan 8.250 nan 0.000 0.472 154 N N -0.519 118.164 118.700 -0.029 0.000 2.254 154 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 154 N C 0.676 176.146 175.510 -0.066 0.000 1.107 154 N CA 0.819 53.833 53.050 -0.059 0.000 0.869 154 N CB 1.551 39.978 38.487 -0.100 0.000 0.983 154 N HN 0.342 nan 8.380 nan 0.000 0.487 155 G N 0.442 109.226 108.800 -0.026 0.000 2.141 155 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.164 155 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.164 155 G C -0.432 174.452 174.900 -0.027 0.000 1.009 155 G CA -0.314 44.769 45.100 -0.029 0.000 0.677 155 G HN 0.101 nan 8.290 nan 0.000 0.508 156 V N 1.174 121.101 119.914 0.023 0.000 2.304 156 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 156 V C 0.336 176.505 176.094 0.124 0.000 1.018 156 V CA -1.050 61.266 62.300 0.025 0.000 0.814 156 V CB 1.264 33.067 31.823 -0.033 0.000 1.021 156 V HN 0.383 nan 8.190 nan 0.000 0.440 157 E N 2.608 122.857 120.200 0.082 0.000 2.558 157 E HA -0.032 4.317 4.350 -0.000 0.000 0.255 157 E C 0.496 177.229 176.600 0.222 0.000 0.968 157 E CA 0.148 56.620 56.400 0.120 0.000 0.939 157 E CB 0.294 30.027 29.700 0.055 0.000 0.921 157 E HN 0.582 nan 8.360 nan 0.000 0.477 158 F N 2.571 122.574 119.950 0.089 0.000 2.451 158 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 158 F C 1.960 177.865 175.800 0.175 0.000 1.101 158 F CA 1.187 59.233 58.000 0.077 0.000 1.436 158 F CB -0.134 38.800 39.000 -0.110 0.000 1.074 158 F HN 0.483 nan 8.300 nan 0.000 0.553 159 S N -0.776 114.962 115.700 0.063 0.000 2.419 159 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 159 S C 1.975 176.536 174.600 -0.065 0.000 1.016 159 S CA 1.000 59.192 58.200 -0.013 0.000 0.974 159 S CB -0.576 62.634 63.200 0.016 0.000 0.786 159 S HN 0.411 nan 8.310 nan 0.000 0.492 160 K N 0.259 120.624 120.400 -0.058 0.000 2.280 160 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 160 K C -0.227 176.214 176.600 -0.266 0.000 1.047 160 K CA 0.614 56.797 56.287 -0.173 0.000 0.942 160 K CB -0.169 32.177 32.500 -0.256 0.000 0.739 160 K HN 0.429 nan 8.250 nan 0.000 0.457 161 F N 0.132 119.805 119.950 -0.462 0.000 2.377 161 F HA 0.210 4.737 4.527 -0.000 0.000 0.328 161 F C 0.412 176.025 175.800 -0.311 0.000 1.094 161 F CA -1.235 56.481 58.000 -0.472 0.000 1.093 161 F CB 1.001 39.509 39.000 -0.819 0.000 1.214 161 F HN -0.280 nan 8.300 nan 0.000 0.518 162 V N -0.113 119.803 119.914 0.004 0.000 2.960 162 V HA 0.708 4.828 4.120 -0.000 0.000 0.315 162 V C -2.840 173.242 176.094 -0.021 0.000 1.087 162 V CA -2.683 59.612 62.300 -0.008 0.000 0.982 162 V CB 1.787 33.588 31.823 -0.038 0.000 1.039 162 V HN 0.514 nan 8.190 nan 0.000 0.437 163 P HA 0.406 nan 4.420 nan 0.000 0.286 163 P C -0.833 176.372 177.300 -0.159 0.000 1.261 163 P CA -0.369 62.514 63.100 -0.361 0.000 0.821 163 P CB 1.900 33.415 31.700 -0.309 0.000 1.013 164 V N 1.960 121.802 119.914 -0.120 0.000 2.407 164 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 164 V C 1.095 177.167 176.094 -0.037 0.000 1.037 164 V CA -0.404 61.879 62.300 -0.030 0.000 0.900 164 V CB 0.950 32.809 31.823 0.060 0.000 0.983 164 V HN 0.710 nan 8.190 nan 0.000 0.459 165 S N 5.102 120.763 115.700 -0.065 0.000 2.505 165 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 165 S C -0.270 174.251 174.600 -0.132 0.000 1.274 165 S CA -0.330 57.849 58.200 -0.034 0.000 1.053 165 S CB -0.054 63.148 63.200 0.004 0.000 0.919 165 S HN 0.774 nan 8.310 nan 0.000 0.490 166 H N 4.106 123.237 119.070 0.102 0.000 2.792 166 H HA 0.371 4.927 4.556 -0.000 0.000 0.298 166 H C 0.444 175.828 175.328 0.094 0.000 1.042 166 H CA -0.410 55.719 56.048 0.135 0.000 1.300 166 H CB 1.232 31.070 29.762 0.127 0.000 1.431 166 H HN 0.894 nan 8.280 nan 0.000 0.496 167 T N -1.363 113.285 114.554 0.156 0.000 2.572 167 T HA 0.499 4.849 4.350 -0.000 0.000 0.244 167 T C 1.658 176.399 174.700 0.067 0.000 0.860 167 T CA -0.056 62.105 62.100 0.101 0.000 1.125 167 T CB 0.523 69.438 68.868 0.078 0.000 1.491 167 T HN 0.288 nan 8.240 nan 0.000 0.532 168 A N 0.273 123.121 122.820 0.048 0.000 1.933 168 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 168 A C 2.161 179.761 177.584 0.027 0.000 1.175 168 A CA 2.078 54.130 52.037 0.026 0.000 0.628 168 A CB -1.266 17.748 19.000 0.023 0.000 0.814 168 A HN 0.804 nan 8.150 nan 0.000 0.444 169 E N -0.170 120.070 120.200 0.065 0.000 2.265 169 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 169 E C 0.379 177.077 176.600 0.164 0.000 0.996 169 E CA 0.018 56.493 56.400 0.125 0.000 0.832 169 E CB -0.920 28.875 29.700 0.159 0.000 0.756 169 E HN 0.574 nan 8.360 nan 0.000 0.491 170 c N 0.124 118.744 118.600 0.033 0.000 2.597 170 c HA 0.135 4.705 4.570 -0.000 0.000 0.412 170 c C 0.290 174.157 174.090 -0.373 0.000 1.348 170 c CA -0.514 55.704 56.329 -0.184 0.000 1.769 170 c CB -0.166 42.127 42.510 -0.361 0.000 2.641 170 c HN 0.084 nan 8.230 nan 0.000 0.612 171 V N 4.403 124.047 119.914 -0.450 0.000 2.445 171 V HA 0.192 4.312 4.120 -0.000 0.000 0.283 171 V C -1.119 174.766 176.094 -0.348 0.000 1.014 171 V CA -0.519 61.564 62.300 -0.361 0.000 0.852 171 V CB 0.457 32.148 31.823 -0.221 0.000 1.021 171 V HN 0.731 nan 8.190 nan 0.000 0.435 172 Y N 4.089 124.265 120.300 -0.207 0.000 2.632 172 Y HA 0.395 4.945 4.550 -0.000 0.000 0.336 172 Y C 1.510 177.349 175.900 -0.102 0.000 1.237 172 Y CA -0.737 57.092 58.100 -0.452 0.000 1.595 172 Y CB -0.109 38.231 38.460 -0.201 0.000 1.508 172 Y HN 0.486 nan 8.280 nan 0.000 0.480 173 R N 1.277 121.919 120.500 0.236 0.000 2.189 173 R HA 0.227 4.567 4.340 -0.000 0.000 0.203 173 R C 1.395 177.895 176.300 0.334 0.000 1.012 173 R CA 0.396 56.654 56.100 0.262 0.000 1.015 173 R CB 0.145 30.576 30.300 0.217 0.000 0.938 173 R HN 0.617 nan 8.270 nan 0.000 0.472 174 A N 0.000 123.157 122.820 0.562 0.000 2.254 174 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 174 A CA 0.000 52.197 52.037 0.266 0.000 0.836 174 A CB 0.000 19.039 19.000 0.065 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486