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 3o12_1_A DATA FIRST_RESID 7 DATA SEQUENCE TELSQGTWLN KPKSVFQEAG KVTLETDEKT DFWRETFYGF TRDSGHFLGV DATA SEQUENCE ETGSAFTAQV RVQGSYESLY DQAGIXVRID DGHWLKAGIE ISDGHAXLSS DATA SEQUENCE VLTNGKSDWS TAVYGGNARD FWLRVTVEKG VLRIQVSSDK KTWPLVRLAP DATA SEQUENCE FPTSDHYLVG PXACTPERGG LKVTFSEWSL TAPLG 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.854 174.700 0.257 0.000 1.109 7 T CA 0.000 62.183 62.100 0.139 0.000 1.349 7 T CB 0.000 68.941 68.868 0.121 0.000 0.612 8 E N 1.654 121.950 120.200 0.160 0.000 2.374 8 E HA 0.229 4.587 4.350 0.014 0.000 0.260 8 E C 1.184 177.764 176.600 -0.034 0.000 1.101 8 E CA -0.665 55.838 56.400 0.171 0.000 0.907 8 E CB 1.147 30.895 29.700 0.081 0.000 1.014 8 E HN 0.420 nan 8.360 nan 0.000 0.427 9 L N 2.442 123.552 121.223 -0.188 0.000 2.079 9 L HA -0.212 4.137 4.340 0.014 0.000 0.210 9 L C 2.080 178.691 176.870 -0.431 0.000 1.081 9 L CA 2.220 56.688 54.840 -0.620 0.000 0.752 9 L CB -0.796 40.958 42.059 -0.508 0.000 0.896 9 L HN 0.574 nan 8.230 nan 0.000 0.433 10 S N -2.044 113.517 115.700 -0.231 0.000 2.555 10 S HA -0.099 4.380 4.470 0.014 0.000 0.230 10 S C 1.536 176.030 174.600 -0.177 0.000 0.978 10 S CA 0.325 58.416 58.200 -0.180 0.000 0.934 10 S CB -0.411 62.738 63.200 -0.085 0.000 0.766 10 S HN 0.530 nan 8.310 nan 0.000 0.533 11 Q N 1.200 120.887 119.800 -0.187 0.000 2.403 11 Q HA 0.307 4.655 4.340 0.014 0.000 0.203 11 Q C 1.021 176.887 176.000 -0.225 0.000 0.932 11 Q CA 0.312 56.023 55.803 -0.154 0.000 0.945 11 Q CB -0.141 28.543 28.738 -0.090 0.000 1.045 11 Q HN 0.659 nan 8.270 nan 0.000 0.511 12 G N 0.234 108.819 108.800 -0.358 0.000 2.599 12 G HA2 0.363 4.331 3.960 0.014 0.000 0.264 12 G HA3 0.363 4.331 3.960 0.014 0.000 0.264 12 G C -0.588 174.053 174.900 -0.432 0.000 1.200 12 G CA -0.073 44.746 45.100 -0.468 0.000 0.896 12 G HN 0.003 nan 8.290 nan 0.000 0.536 13 T N 0.272 114.561 114.554 -0.441 0.000 2.841 13 T HA 0.322 4.680 4.350 0.014 0.000 0.283 13 T C -0.820 173.650 174.700 -0.382 0.000 1.000 13 T CA -0.186 61.731 62.100 -0.305 0.000 0.977 13 T CB 1.112 69.883 68.868 -0.162 0.000 0.979 13 T HN 0.460 nan 8.240 nan 0.000 0.446 14 W N 2.492 123.688 121.300 -0.174 0.000 2.238 14 W HA 0.494 5.165 4.660 0.019 0.000 0.321 14 W C -0.029 176.454 176.519 -0.061 0.000 1.293 14 W CA -0.633 56.625 57.345 -0.145 0.000 1.204 14 W CB 0.461 29.867 29.460 -0.090 0.000 1.167 14 W HN 0.331 nan 8.180 nan 0.000 0.553 15 L N 4.691 126.094 121.223 0.300 0.000 2.287 15 L HA 0.356 4.704 4.340 0.014 0.000 0.287 15 L C -0.211 176.879 176.870 0.367 0.000 1.022 15 L CA -0.554 54.480 54.840 0.323 0.000 0.814 15 L CB 0.290 42.598 42.059 0.416 0.000 1.217 15 L HN 0.684 nan 8.230 nan 0.000 0.420 16 N N 2.847 121.685 118.700 0.230 0.000 2.681 16 N HA -0.233 4.515 4.740 0.014 0.000 0.259 16 N C -0.581 175.034 175.510 0.175 0.000 1.066 16 N CA 0.759 53.907 53.050 0.164 0.000 0.717 16 N CB -0.734 37.808 38.487 0.092 0.000 0.885 16 N HN 0.645 nan 8.380 nan 0.000 0.547 17 K N 1.085 121.467 120.400 -0.029 0.000 2.484 17 K HA 0.082 4.411 4.320 0.014 0.000 0.280 17 K C -2.183 174.127 176.600 -0.484 0.000 1.013 17 K CA -1.025 54.923 56.287 -0.565 0.000 1.029 17 K CB 0.549 32.659 32.500 -0.650 0.000 0.902 17 K HN 0.008 nan 8.250 nan 0.000 0.481 18 P HA 0.009 nan 4.420 nan 0.000 0.269 18 P C -0.275 176.784 177.300 -0.402 0.000 1.215 18 P CA -0.069 62.642 63.100 -0.649 0.000 0.780 18 P CB 0.618 31.798 31.700 -0.866 0.000 0.898 19 K N -0.034 120.222 120.400 -0.240 0.000 2.147 19 K HA -0.034 4.295 4.320 0.014 0.000 0.205 19 K C 0.817 177.324 176.600 -0.156 0.000 1.049 19 K CA 1.241 57.430 56.287 -0.162 0.000 0.936 19 K CB -0.065 32.377 32.500 -0.098 0.000 0.722 19 K HN 0.308 nan 8.250 nan 0.000 0.446 20 S N 0.918 116.516 115.700 -0.170 0.000 2.566 20 S HA 0.397 4.875 4.470 0.014 0.000 0.324 20 S C -1.288 173.233 174.600 -0.131 0.000 1.081 20 S CA -0.692 57.445 58.200 -0.104 0.000 1.105 20 S CB 1.102 64.271 63.200 -0.053 0.000 0.981 20 S HN 0.022 nan 8.310 nan 0.000 0.464 21 V N 7.245 127.109 119.914 -0.084 0.000 2.891 21 V HA 0.863 4.991 4.120 0.014 0.000 0.304 21 V C -1.810 174.335 176.094 0.086 0.000 1.171 21 V CA -0.879 61.371 62.300 -0.083 0.000 0.943 21 V CB 1.822 33.502 31.823 -0.239 0.000 1.037 21 V HN 0.850 nan 8.190 nan 0.000 0.427 22 F N 3.237 123.183 119.950 -0.008 0.000 2.613 22 F HA 0.784 5.319 4.527 0.014 0.000 0.314 22 F C -0.786 175.038 175.800 0.040 0.000 1.075 22 F CA -0.802 57.203 58.000 0.008 0.000 0.945 22 F CB 1.896 40.892 39.000 -0.007 0.000 1.310 22 F HN 0.647 nan 8.300 nan 0.000 0.467 23 Q N 1.633 121.559 119.800 0.210 0.000 2.274 23 Q HA 0.530 4.878 4.340 0.014 0.000 0.260 23 Q C -1.385 174.728 176.000 0.188 0.000 0.974 23 Q CA -0.497 55.370 55.803 0.107 0.000 0.876 23 Q CB 2.102 30.893 28.738 0.088 0.000 1.297 23 Q HN 0.923 nan 8.270 nan 0.000 0.446 24 E N 0.647 120.913 120.200 0.110 0.000 2.393 24 E HA 0.569 4.927 4.350 0.014 0.000 0.265 24 E C -1.296 175.344 176.600 0.068 0.000 0.941 24 E CA -1.130 55.340 56.400 0.117 0.000 0.801 24 E CB 1.598 31.379 29.700 0.136 0.000 1.313 24 E HN 0.743 nan 8.360 nan 0.000 0.435 25 A N 0.574 123.431 122.820 0.063 0.000 2.515 25 A HA 0.393 4.722 4.320 0.014 0.000 0.263 25 A C 1.096 178.712 177.584 0.054 0.000 1.096 25 A CA 1.020 53.087 52.037 0.051 0.000 0.769 25 A CB -1.186 17.843 19.000 0.049 0.000 1.040 25 A HN 0.850 nan 8.150 nan 0.000 0.505 26 G N 2.135 110.964 108.800 0.048 0.000 2.162 26 G HA2 -0.230 3.738 3.960 0.014 0.000 0.260 26 G HA3 -0.230 3.738 3.960 0.014 0.000 0.260 26 G C 0.096 175.033 174.900 0.061 0.000 0.976 26 G CA 0.879 46.019 45.100 0.067 0.000 0.655 26 G HN 0.905 nan 8.290 nan 0.000 0.533 27 K N -1.009 119.410 120.400 0.032 0.000 2.477 27 K HA 0.752 5.080 4.320 0.014 0.000 0.255 27 K C -1.356 175.230 176.600 -0.023 0.000 0.952 27 K CA -0.900 55.398 56.287 0.018 0.000 0.826 27 K CB 3.409 35.916 32.500 0.012 0.000 1.331 27 K HN 0.389 nan 8.250 nan 0.000 0.437 28 V N 1.291 121.195 119.914 -0.016 0.000 2.686 28 V HA 0.487 4.616 4.120 0.014 0.000 0.306 28 V C -1.521 174.521 176.094 -0.087 0.000 1.065 28 V CA -0.144 62.129 62.300 -0.044 0.000 0.894 28 V CB 2.132 33.970 31.823 0.024 0.000 1.004 28 V HN 0.817 nan 8.190 nan 0.000 0.424 29 T N 8.047 122.371 114.554 -0.384 0.000 2.809 29 T HA 0.716 5.074 4.350 0.014 0.000 0.284 29 T C -0.735 173.750 174.700 -0.359 0.000 0.992 29 T CA -0.282 61.530 62.100 -0.480 0.000 0.957 29 T CB 1.096 69.395 68.868 -0.947 0.000 0.942 29 T HN 0.836 nan 8.240 nan 0.000 0.439 30 L N 0.653 121.793 121.223 -0.138 0.000 2.327 30 L HA 0.865 5.213 4.340 0.014 0.000 0.258 30 L C -0.671 176.147 176.870 -0.086 0.000 1.024 30 L CA -0.916 53.863 54.840 -0.102 0.000 0.825 30 L CB 1.548 43.579 42.059 -0.047 0.000 1.386 30 L HN 0.409 nan 8.230 nan 0.000 0.417 31 E N 0.439 120.577 120.200 -0.103 0.000 2.187 31 E HA 0.452 4.810 4.350 0.014 0.000 0.268 31 E C -0.806 175.728 176.600 -0.109 0.000 0.896 31 E CA -0.814 55.541 56.400 -0.075 0.000 0.766 31 E CB 1.904 31.577 29.700 -0.045 0.000 1.142 31 E HN 0.845 nan 8.360 nan 0.000 0.408 32 T N 0.267 114.807 114.554 -0.023 0.000 2.898 32 T HA 0.126 4.484 4.350 0.014 0.000 0.301 32 T C 0.139 174.910 174.700 0.117 0.000 1.049 32 T CA -0.779 61.374 62.100 0.088 0.000 1.095 32 T CB 0.776 69.773 68.868 0.216 0.000 0.976 32 T HN 0.183 nan 8.240 nan 0.000 0.539 33 D N 1.295 121.886 120.400 0.319 0.000 2.312 33 D HA 0.214 4.863 4.640 0.014 0.000 0.248 33 D C 0.692 177.030 176.300 0.065 0.000 1.086 33 D CA -0.490 53.595 54.000 0.141 0.000 0.948 33 D CB 0.875 41.762 40.800 0.145 0.000 1.162 33 D HN 0.846 nan 8.370 nan 0.000 0.446 34 E N -0.138 120.067 120.200 0.007 0.000 2.408 34 E HA 0.046 4.405 4.350 0.014 0.000 0.259 34 E C -0.512 176.046 176.600 -0.070 0.000 1.110 34 E CA -0.531 55.854 56.400 -0.026 0.000 0.929 34 E CB 0.515 30.198 29.700 -0.028 0.000 0.971 34 E HN 0.243 nan 8.360 nan 0.000 0.438 35 K N 0.072 120.416 120.400 -0.094 0.000 3.150 35 K HA -0.156 4.172 4.320 0.014 0.000 0.267 35 K C -0.852 175.629 176.600 -0.198 0.000 1.028 35 K CA 1.049 57.250 56.287 -0.144 0.000 0.753 35 K CB -2.123 30.298 32.500 -0.131 0.000 1.288 35 K HN 0.825 nan 8.250 nan 0.000 0.473 36 T N -1.672 112.747 114.554 -0.224 0.000 2.807 36 T HA 0.653 5.011 4.350 0.014 0.000 0.279 36 T C -0.624 173.867 174.700 -0.348 0.000 0.993 36 T CA -0.913 60.976 62.100 -0.352 0.000 0.970 36 T CB 2.846 71.416 68.868 -0.497 0.000 0.950 36 T HN 0.176 nan 8.240 nan 0.000 0.441 37 D N 0.594 120.720 120.400 -0.457 0.000 2.653 37 D HA 0.531 5.179 4.640 0.014 0.000 0.258 37 D C -1.956 174.039 176.300 -0.508 0.000 1.252 37 D CA -0.724 53.061 54.000 -0.359 0.000 0.777 37 D CB 1.668 42.329 40.800 -0.231 0.000 1.339 37 D HN 0.464 nan 8.370 nan 0.000 0.422 38 F N 1.921 121.841 119.950 -0.051 0.000 2.539 38 F HA 0.588 5.123 4.527 0.015 0.000 0.328 38 F C -0.716 175.298 175.800 0.358 0.000 1.148 38 F CA -0.710 57.232 58.000 -0.097 0.000 0.940 38 F CB 1.700 40.325 39.000 -0.626 0.000 1.194 38 F HN 0.188 nan 8.300 nan 0.000 0.438 39 W N 4.991 126.581 121.300 0.482 0.000 3.571 39 W HA 0.448 5.117 4.660 0.014 0.000 0.294 39 W C -1.804 174.970 176.519 0.425 0.000 1.257 39 W CA -0.733 56.893 57.345 0.468 0.000 1.206 39 W CB 2.071 31.706 29.460 0.292 0.000 1.325 39 W HN 0.396 nan 8.180 nan 0.000 0.546 40 R N 4.427 124.720 120.500 -0.344 0.000 2.412 40 R HA 0.192 4.541 4.340 0.014 0.000 0.304 40 R C 0.435 176.528 176.300 -0.346 0.000 1.066 40 R CA -0.079 55.902 56.100 -0.199 0.000 0.923 40 R CB 1.956 32.138 30.300 -0.197 0.000 1.156 40 R HN 0.679 nan 8.270 nan 0.000 0.513 41 E N 0.444 120.637 120.200 -0.013 0.000 4.724 41 E HA -0.206 4.153 4.350 0.014 0.000 0.169 41 E C -0.573 176.117 176.600 0.149 0.000 1.223 41 E CA 2.409 58.841 56.400 0.053 0.000 2.386 41 E CB -1.212 28.478 29.700 -0.017 0.000 1.790 41 E HN 0.582 nan 8.360 nan 0.000 0.449 42 T N 0.894 115.503 114.554 0.091 0.000 2.800 42 T HA 0.215 4.573 4.350 0.014 0.000 0.283 42 T C 0.831 175.829 174.700 0.496 0.000 0.999 42 T CA 1.082 63.329 62.100 0.244 0.000 1.176 42 T CB -0.267 68.699 68.868 0.163 0.000 0.973 42 T HN 0.579 nan 8.240 nan 0.000 0.519 43 F N 2.563 122.544 119.950 0.052 0.000 2.555 43 F HA -0.406 4.130 4.527 0.014 0.000 0.693 43 F C 0.973 176.611 175.800 -0.270 0.000 0.487 43 F CA 2.106 60.015 58.000 -0.152 0.000 0.748 43 F CB -1.450 37.377 39.000 -0.289 0.000 1.624 43 F HN 0.691 nan 8.300 nan 0.000 0.266 44 Y N 0.695 120.923 120.300 -0.120 0.000 2.457 44 Y HA 0.332 4.890 4.550 0.014 0.000 0.292 44 Y C 2.125 177.750 175.900 -0.459 0.000 1.125 44 Y CA 1.444 59.245 58.100 -0.498 0.000 1.254 44 Y CB -0.662 37.216 38.460 -0.970 0.000 1.012 44 Y HN 0.580 nan 8.280 nan 0.000 0.555 45 G N 0.266 108.976 108.800 -0.149 0.000 2.160 45 G HA2 -0.299 3.670 3.960 0.014 0.000 0.251 45 G HA3 -0.299 3.670 3.960 0.014 0.000 0.251 45 G C -0.190 174.757 174.900 0.079 0.000 1.008 45 G CA 0.400 45.480 45.100 -0.033 0.000 0.724 45 G HN 0.396 nan 8.290 nan 0.000 0.514 46 F N -1.470 118.615 119.950 0.226 0.000 2.620 46 F HA 0.916 5.451 4.527 0.013 0.000 0.320 46 F C -0.174 175.781 175.800 0.259 0.000 1.069 46 F CA -1.647 56.460 58.000 0.178 0.000 0.953 46 F CB 1.020 40.084 39.000 0.106 0.000 1.322 46 F HN 0.043 nan 8.300 nan 0.000 0.479 47 T N 2.159 117.032 114.554 0.532 0.000 2.841 47 T HA 0.644 5.002 4.350 0.014 0.000 0.283 47 T C -0.850 174.060 174.700 0.349 0.000 1.000 47 T CA -0.873 61.483 62.100 0.427 0.000 0.977 47 T CB 1.467 70.483 68.868 0.247 0.000 0.979 47 T HN 0.507 nan 8.240 nan 0.000 0.446 48 R N 2.064 122.774 120.500 0.350 0.000 2.575 48 R HA 0.430 4.778 4.340 0.014 0.000 0.293 48 R C -1.177 175.204 176.300 0.134 0.000 0.983 48 R CA -0.689 55.500 56.100 0.148 0.000 0.887 48 R CB 1.972 32.306 30.300 0.057 0.000 1.184 48 R HN 0.614 nan 8.270 nan 0.000 0.445 49 D N 0.371 120.779 120.400 0.013 0.000 2.837 49 D HA 0.053 4.701 4.640 0.014 0.000 0.340 49 D C 0.386 176.561 176.300 -0.207 0.000 1.451 49 D CA 0.092 54.109 54.000 0.028 0.000 0.798 49 D CB 0.593 41.490 40.800 0.163 0.000 1.169 49 D HN 0.463 nan 8.370 nan 0.000 0.449 50 S N -1.838 113.589 115.700 -0.454 0.000 2.540 50 S HA 0.330 4.808 4.470 0.014 0.000 0.218 50 S C 1.285 175.473 174.600 -0.687 0.000 0.977 50 S CA -0.353 57.590 58.200 -0.429 0.000 0.918 50 S CB 0.574 63.586 63.200 -0.313 0.000 0.806 50 S HN 0.179 nan 8.310 nan 0.000 0.496 51 G N 1.399 109.399 108.800 -1.333 0.000 2.636 51 G HA2 0.335 4.303 3.960 0.014 0.000 0.246 51 G HA3 0.335 4.303 3.960 0.014 0.000 0.246 51 G C -0.522 174.099 174.900 -0.465 0.000 1.216 51 G CA -0.438 43.934 45.100 -1.214 0.000 0.854 51 G HN 0.481 nan 8.290 nan 0.000 0.572 52 H N -0.239 118.880 119.070 0.080 0.000 2.580 52 H HA 0.351 4.915 4.556 0.013 0.000 0.322 52 H C -1.110 174.541 175.328 0.537 0.000 1.082 52 H CA -0.117 56.110 56.048 0.298 0.000 1.383 52 H CB 1.314 31.213 29.762 0.228 0.000 1.450 52 H HN 0.294 nan 8.280 nan 0.000 0.505 53 F N 4.274 124.513 119.950 0.483 0.000 2.607 53 F HA 0.248 4.784 4.527 0.014 0.000 0.322 53 F C -1.899 173.860 175.800 -0.069 0.000 1.176 53 F CA -1.210 56.896 58.000 0.176 0.000 0.977 53 F CB 1.044 40.113 39.000 0.114 0.000 1.242 53 F HN 0.303 nan 8.300 nan 0.000 0.465 54 L N 6.501 127.151 121.223 -0.956 0.000 2.272 54 L HA 0.771 5.120 4.340 0.014 0.000 0.284 54 L C -0.216 175.756 176.870 -1.497 0.000 1.045 54 L CA -0.179 53.755 54.840 -1.510 0.000 0.842 54 L CB 0.696 41.665 42.059 -1.818 0.000 1.224 54 L HN 0.745 nan 8.230 nan 0.000 0.430 55 G N 4.746 112.638 108.800 -1.514 0.000 2.335 55 G HA2 0.550 4.519 3.960 0.014 0.000 0.316 55 G HA3 0.550 4.519 3.960 0.014 0.000 0.316 55 G C -1.102 173.438 174.900 -0.599 0.000 1.129 55 G CA -0.432 43.955 45.100 -1.190 0.000 0.899 55 G HN 0.421 nan 8.290 nan 0.000 0.448 56 V N 2.404 122.067 119.914 -0.419 0.000 2.394 56 V HA 0.288 4.416 4.120 0.014 0.000 0.282 56 V C 0.436 176.465 176.094 -0.108 0.000 1.031 56 V CA -0.791 61.360 62.300 -0.248 0.000 0.881 56 V CB 1.512 33.236 31.823 -0.164 0.000 0.982 56 V HN 0.859 nan 8.190 nan 0.000 0.451 57 E N 3.034 123.185 120.200 -0.082 0.000 2.313 57 E HA 0.418 4.777 4.350 0.014 0.000 0.276 57 E C 0.031 176.644 176.600 0.021 0.000 1.031 57 E CA -0.287 56.096 56.400 -0.029 0.000 0.857 57 E CB 1.092 30.751 29.700 -0.068 0.000 1.040 57 E HN 0.910 nan 8.360 nan 0.000 0.408 58 T N 0.668 115.269 114.554 0.079 0.000 2.905 58 T HA 0.677 5.035 4.350 0.014 0.000 0.283 58 T C 0.654 175.530 174.700 0.294 0.000 1.031 58 T CA -0.421 61.754 62.100 0.124 0.000 1.002 58 T CB 1.539 70.410 68.868 0.005 0.000 1.200 58 T HN 0.428 nan 8.240 nan 0.000 0.560 59 G N 0.097 109.049 108.800 0.254 0.000 2.582 59 G HA2 0.366 4.334 3.960 0.014 0.000 0.232 59 G HA3 0.366 4.334 3.960 0.014 0.000 0.232 59 G C 1.135 176.156 174.900 0.202 0.000 1.458 59 G CA 0.041 45.245 45.100 0.173 0.000 1.062 59 G HN 1.135 nan 8.290 nan 0.000 0.566 60 S N -1.470 114.298 115.700 0.113 0.000 2.562 60 S HA 0.528 5.006 4.470 0.014 0.000 0.221 60 S C 0.643 175.450 174.600 0.345 0.000 0.975 60 S CA 0.657 58.957 58.200 0.165 0.000 0.918 60 S CB -0.070 63.147 63.200 0.028 0.000 0.772 60 S HN 1.412 nan 8.310 nan 0.000 0.531 61 A N 0.771 123.775 122.820 0.306 0.000 2.574 61 A HA 0.751 5.080 4.320 0.014 0.000 0.297 61 A C -1.035 176.696 177.584 0.244 0.000 1.062 61 A CA -1.025 51.125 52.037 0.189 0.000 0.686 61 A CB 0.938 19.976 19.000 0.064 0.000 1.285 61 A HN 0.963 nan 8.150 nan 0.000 0.403 62 F N -1.398 118.549 119.950 -0.006 0.000 2.741 62 F HA 0.823 5.356 4.527 0.010 0.000 0.311 62 F C -0.841 174.908 175.800 -0.086 0.000 1.149 62 F CA -0.628 57.355 58.000 -0.029 0.000 0.930 62 F CB 1.234 40.240 39.000 0.011 0.000 1.312 62 F HN 0.420 nan 8.300 nan 0.000 0.450 63 T N 1.882 116.474 114.554 0.063 0.000 2.824 63 T HA 0.834 5.192 4.350 0.014 0.000 0.282 63 T C -0.826 173.916 174.700 0.070 0.000 0.993 63 T CA -0.415 61.663 62.100 -0.037 0.000 0.967 63 T CB 1.409 70.192 68.868 -0.140 0.000 0.960 63 T HN 0.998 nan 8.240 nan 0.000 0.441 64 A N 3.044 125.905 122.820 0.069 0.000 2.401 64 A HA 0.867 5.196 4.320 0.014 0.000 0.310 64 A C -0.811 176.647 177.584 -0.210 0.000 1.075 64 A CA -0.737 51.193 52.037 -0.178 0.000 0.746 64 A CB 1.849 20.817 19.000 -0.053 0.000 1.277 64 A HN 0.718 nan 8.150 nan 0.000 0.425 65 Q N 0.576 120.150 119.800 -0.377 0.000 2.379 65 Q HA 0.713 5.061 4.340 0.014 0.000 0.278 65 Q C -2.242 173.783 176.000 0.041 0.000 1.068 65 Q CA -0.560 55.188 55.803 -0.091 0.000 0.816 65 Q CB 2.577 31.249 28.738 -0.110 0.000 1.387 65 Q HN 1.006 nan 8.270 nan 0.000 0.413 66 V N 2.448 122.553 119.914 0.319 0.000 3.147 66 V HA 0.570 4.699 4.120 0.014 0.000 0.299 66 V C -1.712 174.556 176.094 0.291 0.000 1.302 66 V CA -0.659 61.882 62.300 0.402 0.000 1.015 66 V CB 2.399 34.544 31.823 0.536 0.000 1.086 66 V HN 0.876 nan 8.190 nan 0.000 0.437 67 R N 3.207 123.758 120.500 0.085 0.000 2.368 67 R HA 0.812 5.160 4.340 0.014 0.000 0.302 67 R C -1.739 174.315 176.300 -0.411 0.000 1.002 67 R CA -0.359 55.458 56.100 -0.471 0.000 0.929 67 R CB 1.778 31.715 30.300 -0.605 0.000 1.073 67 R HN 0.569 nan 8.270 nan 0.000 0.464 68 V N 4.748 124.214 119.914 -0.747 0.000 2.443 68 V HA 0.277 4.406 4.120 0.014 0.000 0.293 68 V C -0.749 174.903 176.094 -0.736 0.000 1.021 68 V CA -0.707 61.113 62.300 -0.801 0.000 0.848 68 V CB 1.647 32.857 31.823 -1.021 0.000 0.998 68 V HN 0.800 nan 8.190 nan 0.000 0.424 69 Q N 3.175 122.632 119.800 -0.572 0.000 2.454 69 Q HA 0.600 4.949 4.340 0.014 0.000 0.255 69 Q C 0.188 175.969 176.000 -0.365 0.000 1.034 69 Q CA -0.264 55.317 55.803 -0.371 0.000 0.736 69 Q CB 2.269 30.826 28.738 -0.302 0.000 1.210 69 Q HN 0.921 nan 8.270 nan 0.000 0.500 70 G N 0.256 108.863 108.800 -0.321 0.000 2.454 70 G HA2 0.448 4.416 3.960 0.014 0.000 0.329 70 G HA3 0.448 4.416 3.960 0.014 0.000 0.329 70 G C -0.420 174.108 174.900 -0.620 0.000 1.177 70 G CA -0.567 44.160 45.100 -0.621 0.000 0.951 70 G HN 0.366 nan 8.290 nan 0.000 0.485 71 S N 0.713 116.066 115.700 -0.579 0.000 2.891 71 S HA 0.291 4.769 4.470 0.014 0.000 0.186 71 S C -0.789 173.644 174.600 -0.277 0.000 1.401 71 S CA -0.399 57.617 58.200 -0.308 0.000 1.035 71 S CB -0.411 62.688 63.200 -0.168 0.000 1.293 71 S HN 0.437 nan 8.310 nan 0.000 0.493 72 Y N 1.600 121.922 120.300 0.036 0.000 2.411 72 Y HA 0.238 4.796 4.550 0.013 0.000 0.333 72 Y C 1.437 177.357 175.900 0.034 0.000 1.186 72 Y CA -0.156 57.971 58.100 0.045 0.000 1.381 72 Y CB 0.468 38.967 38.460 0.064 0.000 1.273 72 Y HN 0.502 nan 8.280 nan 0.000 0.546 73 E N -0.023 120.274 120.200 0.162 0.000 2.629 73 E HA 0.167 4.525 4.350 0.014 0.000 0.203 73 E C -0.715 175.925 176.600 0.067 0.000 0.939 73 E CA 0.009 56.463 56.400 0.091 0.000 1.439 73 E CB 0.840 30.570 29.700 0.050 0.000 1.490 73 E HN 0.478 nan 8.360 nan 0.000 0.804 74 S N 0.715 116.463 115.700 0.080 0.000 2.564 74 S HA 0.363 4.841 4.470 0.014 0.000 0.274 74 S C -1.004 173.611 174.600 0.024 0.000 1.124 74 S CA -0.818 57.408 58.200 0.043 0.000 0.869 74 S CB 2.110 65.338 63.200 0.047 0.000 1.105 74 S HN 0.166 nan 8.310 nan 0.000 0.472 75 L N 3.195 124.386 121.223 -0.054 0.000 2.640 75 L HA 0.071 4.420 4.340 0.014 0.000 0.280 75 L C -0.287 176.511 176.870 -0.120 0.000 1.229 75 L CA 1.506 56.214 54.840 -0.220 0.000 0.919 75 L CB -1.077 40.763 42.059 -0.365 0.000 1.168 75 L HN 0.805 nan 8.230 nan 0.000 0.496 76 Y N 1.177 121.505 120.300 0.047 0.000 4.936 76 Y HA -0.259 4.299 4.550 0.014 0.000 0.266 76 Y C 0.619 176.555 175.900 0.059 0.000 0.909 76 Y CA 0.523 58.640 58.100 0.028 0.000 1.828 76 Y CB -2.536 35.907 38.460 -0.029 0.000 1.283 76 Y HN 0.654 nan 8.280 nan 0.000 0.511 77 D N 2.657 123.182 120.400 0.209 0.000 2.493 77 D HA 0.281 4.929 4.640 0.014 0.000 0.240 77 D C 0.287 176.761 176.300 0.289 0.000 1.142 77 D CA 0.912 55.059 54.000 0.245 0.000 0.872 77 D CB 0.386 41.358 40.800 0.288 0.000 1.173 77 D HN 0.389 nan 8.370 nan 0.000 0.467 78 Q N 0.338 120.324 119.800 0.310 0.000 2.345 78 Q HA 0.799 5.148 4.340 0.014 0.000 0.275 78 Q C -1.264 174.985 176.000 0.415 0.000 1.063 78 Q CA -1.081 54.912 55.803 0.317 0.000 0.819 78 Q CB 2.573 31.455 28.738 0.240 0.000 1.356 78 Q HN 0.454 nan 8.270 nan 0.000 0.418 79 A N 0.564 123.676 122.820 0.487 0.000 2.594 79 A HA 0.999 5.327 4.320 0.014 0.000 0.295 79 A C -0.492 177.410 177.584 0.531 0.000 1.071 79 A CA 0.165 52.508 52.037 0.510 0.000 0.685 79 A CB 1.839 21.111 19.000 0.454 0.000 1.285 79 A HN 0.901 nan 8.150 nan 0.000 0.405 80 G N -0.249 108.887 108.800 0.561 0.000 2.600 80 G HA2 0.452 4.420 3.960 0.014 0.000 0.103 80 G HA3 0.452 4.420 3.960 0.014 0.000 0.103 80 G C -1.145 174.020 174.900 0.442 0.000 1.090 80 G CA 0.282 45.700 45.100 0.531 0.000 1.090 80 G HN 1.336 nan 8.290 nan 0.000 0.500 84 R N 3.440 124.079 120.500 0.232 0.000 2.621 84 R HA 0.745 5.093 4.340 0.014 0.000 0.284 84 R C -0.503 176.035 176.300 0.398 0.000 0.998 84 R CA -0.625 55.629 56.100 0.258 0.000 0.895 84 R CB 2.010 32.257 30.300 -0.088 0.000 1.195 84 R HN 0.711 nan 8.270 nan 0.000 0.450 85 I N 1.415 122.223 120.570 0.397 0.000 2.685 85 I HA 0.139 4.317 4.170 0.014 0.000 0.251 85 I C -0.010 176.226 176.117 0.198 0.000 1.102 85 I CA 0.401 61.851 61.300 0.249 0.000 1.442 85 I CB 0.228 38.309 38.000 0.134 0.000 1.194 85 I HN 0.689 nan 8.210 nan 0.000 0.448 86 D N -1.470 119.082 120.400 0.253 0.000 2.838 86 D HA 0.023 4.671 4.640 0.014 0.000 0.334 86 D C -0.168 176.315 176.300 0.305 0.000 1.315 86 D CA -0.375 53.764 54.000 0.232 0.000 0.917 86 D CB 0.007 40.922 40.800 0.192 0.000 1.435 86 D HN -0.025 nan 8.370 nan 0.000 0.517 87 D N -1.204 119.351 120.400 0.258 0.000 2.350 87 D HA 0.044 4.692 4.640 0.014 0.000 0.216 87 D C 1.585 178.091 176.300 0.342 0.000 0.968 87 D CA 1.197 55.386 54.000 0.314 0.000 0.894 87 D CB -0.560 40.374 40.800 0.223 0.000 0.909 87 D HN 0.523 nan 8.370 nan 0.000 0.520 88 G N -1.704 107.185 108.800 0.149 0.000 3.020 88 G HA2 0.065 4.034 3.960 0.014 0.000 0.217 88 G HA3 0.065 4.034 3.960 0.014 0.000 0.217 88 G C -0.415 174.057 174.900 -0.714 0.000 1.144 88 G CA -0.374 44.584 45.100 -0.236 0.000 0.760 88 G HN 0.349 nan 8.290 nan 0.000 0.548 89 H N -0.143 118.900 119.070 -0.045 0.000 3.177 89 H HA 0.450 5.014 4.556 0.014 0.000 0.314 89 H C -0.869 174.548 175.328 0.148 0.000 1.059 89 H CA -1.236 54.736 56.048 -0.127 0.000 1.515 89 H CB 0.564 30.225 29.762 -0.168 0.000 1.672 89 H HN 0.430 nan 8.280 nan 0.000 0.514 90 W N 2.593 124.022 121.300 0.216 0.000 2.989 90 W HA 0.595 5.263 4.660 0.012 0.000 0.344 90 W C -2.399 174.228 176.519 0.180 0.000 1.233 90 W CA -1.104 56.372 57.345 0.219 0.000 1.187 90 W CB 1.472 30.872 29.460 -0.100 0.000 1.443 90 W HN 0.473 nan 8.180 nan 0.000 0.573 91 L N 2.703 124.195 121.223 0.448 0.000 2.422 91 L HA 0.647 4.995 4.340 0.014 0.000 0.264 91 L C -0.852 176.162 176.870 0.240 0.000 0.984 91 L CA -0.478 54.520 54.840 0.263 0.000 0.819 91 L CB 2.049 44.069 42.059 -0.065 0.000 1.330 91 L HN 0.493 nan 8.230 nan 0.000 0.410 92 K N 4.016 124.587 120.400 0.284 0.000 2.375 92 K HA 0.995 5.324 4.320 0.014 0.000 0.249 92 K C -1.622 175.094 176.600 0.194 0.000 0.942 92 K CA -0.742 55.642 56.287 0.161 0.000 0.806 92 K CB 2.404 34.974 32.500 0.116 0.000 1.227 92 K HN 0.682 nan 8.250 nan 0.000 0.430 93 A N 0.936 123.868 122.820 0.186 0.000 2.574 93 A HA 0.880 5.209 4.320 0.014 0.000 0.297 93 A C -0.431 177.284 177.584 0.218 0.000 1.062 93 A CA -0.117 52.034 52.037 0.189 0.000 0.686 93 A CB 1.673 20.767 19.000 0.158 0.000 1.285 93 A HN 1.211 nan 8.150 nan 0.000 0.403 94 G N 0.084 108.976 108.800 0.152 0.000 2.441 94 G HA2 0.417 4.385 3.960 0.014 0.000 0.222 94 G HA3 0.417 4.385 3.960 0.014 0.000 0.222 94 G C -1.604 173.222 174.900 -0.124 0.000 1.254 94 G CA -0.414 44.762 45.100 0.126 0.000 0.959 94 G HN 0.852 nan 8.290 nan 0.000 0.474 95 I N 1.599 122.076 120.570 -0.154 0.000 2.428 95 I HA 0.622 4.800 4.170 0.014 0.000 0.296 95 I C 0.135 176.158 176.117 -0.157 0.000 0.985 95 I CA -0.205 60.888 61.300 -0.345 0.000 1.260 95 I CB 1.302 38.918 38.000 -0.640 0.000 1.389 95 I HN 0.725 nan 8.210 nan 0.000 0.484 96 E N 5.549 125.683 120.200 -0.109 0.000 2.331 96 E HA 0.374 4.732 4.350 0.014 0.000 0.275 96 E C -1.554 175.055 176.600 0.015 0.000 0.895 96 E CA -0.695 55.724 56.400 0.032 0.000 0.753 96 E CB 2.312 32.119 29.700 0.178 0.000 1.216 96 E HN 0.255 nan 8.360 nan 0.000 0.434 97 I N 3.873 124.467 120.570 0.041 0.000 2.291 97 I HA 0.215 4.393 4.170 0.014 0.000 0.292 97 I C 0.000 176.116 176.117 -0.002 0.000 1.064 97 I CA -0.043 61.266 61.300 0.016 0.000 1.269 97 I CB -0.330 37.678 38.000 0.013 0.000 1.418 97 I HN 0.501 nan 8.210 nan 0.000 0.485 98 S N 4.175 119.899 115.700 0.039 0.000 2.556 98 S HA 0.621 5.099 4.470 0.014 0.000 0.271 98 S C -0.201 174.424 174.600 0.042 0.000 1.135 98 S CA -0.651 57.577 58.200 0.048 0.000 0.858 98 S CB 2.996 66.368 63.200 0.286 0.000 1.114 98 S HN 0.627 nan 8.310 nan 0.000 0.468 99 D N 1.277 121.687 120.400 0.017 0.000 3.996 99 D HA -0.202 4.446 4.640 0.014 0.000 0.140 99 D C 1.245 177.513 176.300 -0.052 0.000 0.829 99 D CA 2.612 56.617 54.000 0.009 0.000 1.111 99 D CB -1.547 39.283 40.800 0.051 0.000 0.516 99 D HN 0.963 nan 8.370 nan 0.000 0.517 100 G N -0.816 107.943 108.800 -0.068 0.000 2.833 100 G HA2 0.137 4.105 3.960 0.014 0.000 0.210 100 G HA3 0.137 4.105 3.960 0.014 0.000 0.210 100 G C 0.610 175.162 174.900 -0.580 0.000 1.139 100 G CA 0.619 45.492 45.100 -0.379 0.000 0.771 100 G HN 0.543 nan 8.290 nan 0.000 0.535 101 H N -1.314 117.752 119.070 -0.008 0.000 2.960 101 H HA 0.624 5.188 4.556 0.014 0.000 0.303 101 H C -0.102 175.222 175.328 -0.007 0.000 1.412 101 H CA -0.621 55.425 56.048 -0.003 0.000 1.227 101 H CB 1.220 30.982 29.762 0.001 0.000 1.912 101 H HN 0.140 nan 8.280 nan 0.000 0.583 105 S N 2.562 118.297 115.700 0.058 0.000 2.549 105 S HA 1.005 5.483 4.470 0.014 0.000 0.280 105 S C -1.111 173.631 174.600 0.237 0.000 1.109 105 S CA 0.288 58.621 58.200 0.223 0.000 0.905 105 S CB 1.675 65.107 63.200 0.387 0.000 1.081 105 S HN 1.195 nan 8.310 nan 0.000 0.477 106 S N 1.851 117.737 115.700 0.310 0.000 2.546 106 S HA 0.802 5.280 4.470 0.014 0.000 0.274 106 S C -1.497 173.329 174.600 0.376 0.000 1.121 106 S CA -0.676 57.691 58.200 0.279 0.000 0.887 106 S CB 1.446 64.751 63.200 0.174 0.000 1.094 106 S HN 0.677 nan 8.310 nan 0.000 0.474 107 V N 2.899 123.004 119.914 0.318 0.000 2.482 107 V HA 0.491 4.619 4.120 0.014 0.000 0.295 107 V C -0.718 175.455 176.094 0.131 0.000 1.026 107 V CA -0.603 61.865 62.300 0.280 0.000 0.856 107 V CB 1.408 33.436 31.823 0.342 0.000 1.001 107 V HN 0.942 nan 8.190 nan 0.000 0.424 108 L N 4.626 125.861 121.223 0.020 0.000 2.272 108 L HA 0.646 4.994 4.340 0.014 0.000 0.289 108 L C -0.137 176.575 176.870 -0.263 0.000 1.032 108 L CA 0.194 55.005 54.840 -0.047 0.000 0.810 108 L CB 1.507 43.586 42.059 0.033 0.000 1.205 108 L HN 0.675 nan 8.230 nan 0.000 0.422 109 T N 3.570 117.821 114.554 -0.505 0.000 2.772 109 T HA 0.299 4.657 4.350 0.014 0.000 0.288 109 T C -0.398 173.979 174.700 -0.538 0.000 0.994 109 T CA -0.436 61.180 62.100 -0.807 0.000 0.951 109 T CB 0.471 68.250 68.868 -1.816 0.000 0.933 109 T HN 0.423 nan 8.240 nan 0.000 0.447 110 N N 2.297 120.763 118.700 -0.391 0.000 2.746 110 N HA 0.403 5.151 4.740 0.014 0.000 0.250 110 N C 1.048 176.349 175.510 -0.347 0.000 1.146 110 N CA 0.686 53.554 53.050 -0.304 0.000 0.828 110 N CB 0.561 38.984 38.487 -0.106 0.000 1.158 110 N HN 0.880 nan 8.380 nan 0.000 0.519 111 G N 2.810 111.280 108.800 -0.550 0.000 3.444 111 G HA2 -0.281 3.687 3.960 0.014 0.000 0.222 111 G HA3 -0.281 3.687 3.960 0.014 0.000 0.222 111 G C -0.111 174.595 174.900 -0.324 0.000 1.358 111 G CA 0.366 45.245 45.100 -0.369 0.000 0.880 111 G HN 0.539 nan 8.290 nan 0.000 0.555 112 K N 0.364 120.575 120.400 -0.315 0.000 2.395 112 K HA 0.651 4.979 4.320 0.014 0.000 0.247 112 K C -0.712 175.623 176.600 -0.442 0.000 0.973 112 K CA -0.471 55.617 56.287 -0.330 0.000 0.828 112 K CB 2.062 34.439 32.500 -0.205 0.000 1.272 112 K HN 0.190 nan 8.250 nan 0.000 0.439 113 S N 1.310 116.647 115.700 -0.605 0.000 2.545 113 S HA 0.097 4.575 4.470 0.014 0.000 0.275 113 S C -0.687 173.679 174.600 -0.390 0.000 1.299 113 S CA -0.341 57.417 58.200 -0.736 0.000 1.048 113 S CB 0.552 62.873 63.200 -1.465 0.000 0.938 113 S HN 0.494 nan 8.310 nan 0.000 0.496 114 D N 1.790 122.071 120.400 -0.199 0.000 2.462 114 D HA 0.243 4.892 4.640 0.014 0.000 0.245 114 D C -1.555 174.866 176.300 0.202 0.000 1.122 114 D CA -0.492 53.523 54.000 0.024 0.000 0.864 114 D CB 0.528 41.325 40.800 -0.005 0.000 1.098 114 D HN 0.481 nan 8.370 nan 0.000 0.541 115 W N 4.486 125.861 121.300 0.124 0.000 2.429 115 W HA 0.543 5.211 4.660 0.013 0.000 0.314 115 W C -0.985 175.624 176.519 0.149 0.000 1.062 115 W CA -1.214 56.266 57.345 0.225 0.000 1.211 115 W CB 1.001 30.744 29.460 0.472 0.000 1.305 115 W HN 0.276 nan 8.180 nan 0.000 0.476 116 S N 4.058 119.879 115.700 0.202 0.000 2.526 116 S HA 0.838 5.316 4.470 0.014 0.000 0.293 116 S C -0.868 173.686 174.600 -0.077 0.000 1.092 116 S CA -0.648 57.524 58.200 -0.047 0.000 0.980 116 S CB 2.268 65.484 63.200 0.026 0.000 1.048 116 S HN 0.530 nan 8.310 nan 0.000 0.483 117 T N 0.460 114.899 114.554 -0.192 0.000 2.889 117 T HA 0.785 5.143 4.350 0.014 0.000 0.315 117 T C -1.554 173.093 174.700 -0.089 0.000 1.291 117 T CA -0.025 62.008 62.100 -0.113 0.000 1.028 117 T CB 1.374 70.122 68.868 -0.199 0.000 1.235 117 T HN 1.741 nan 8.240 nan 0.000 0.491 118 A N 2.053 124.855 122.820 -0.029 0.000 2.604 118 A HA 0.693 5.022 4.320 0.014 0.000 0.295 118 A C -0.939 176.642 177.584 -0.005 0.000 1.067 118 A CA -0.628 51.391 52.037 -0.029 0.000 0.683 118 A CB 1.127 20.114 19.000 -0.021 0.000 1.281 118 A HN 0.846 nan 8.150 nan 0.000 0.407 119 V N 1.813 121.702 119.914 -0.042 0.000 2.599 119 V HA 0.043 4.171 4.120 0.014 0.000 0.300 119 V C 0.031 176.131 176.094 0.009 0.000 1.034 119 V CA 0.502 62.766 62.300 -0.060 0.000 1.115 119 V CB 0.033 31.717 31.823 -0.232 0.000 0.934 119 V HN 0.763 nan 8.190 nan 0.000 0.485 120 Y N 3.807 124.045 120.300 -0.104 0.000 2.335 120 Y HA 0.517 5.076 4.550 0.014 0.000 0.331 120 Y C 1.169 177.017 175.900 -0.087 0.000 1.094 120 Y CA -0.523 57.514 58.100 -0.105 0.000 1.253 120 Y CB 1.440 39.813 38.460 -0.145 0.000 1.203 120 Y HN 0.643 nan 8.280 nan 0.000 0.508 121 G N 3.456 111.911 108.800 -0.576 0.000 2.880 121 G HA2 0.207 4.175 3.960 0.014 0.000 0.209 121 G HA3 0.207 4.175 3.960 0.014 0.000 0.209 121 G C 0.622 175.141 174.900 -0.634 0.000 1.157 121 G CA 0.402 45.213 45.100 -0.482 0.000 0.779 121 G HN 0.949 nan 8.290 nan 0.000 0.539 122 G N -0.008 107.993 108.800 -1.331 0.000 2.641 122 G HA2 0.342 4.311 3.960 0.014 0.000 0.239 122 G HA3 0.342 4.311 3.960 0.014 0.000 0.239 122 G C -0.583 174.170 174.900 -0.244 0.000 1.402 122 G CA -0.697 43.958 45.100 -0.742 0.000 1.046 122 G HN 0.137 nan 8.290 nan 0.000 0.565 123 N N 0.282 119.044 118.700 0.103 0.000 2.437 123 N HA 0.368 5.116 4.740 0.014 0.000 0.243 123 N C 1.142 176.891 175.510 0.398 0.000 1.041 123 N CA 0.173 53.347 53.050 0.207 0.000 0.940 123 N CB 1.285 39.872 38.487 0.166 0.000 1.133 123 N HN 0.420 nan 8.380 nan 0.000 0.506 124 A N 4.484 127.514 122.820 0.349 0.000 2.019 124 A HA -0.102 4.226 4.320 0.014 0.000 0.219 124 A C 1.847 179.696 177.584 0.442 0.000 1.164 124 A CA 1.146 53.366 52.037 0.304 0.000 0.644 124 A CB -0.126 18.953 19.000 0.132 0.000 0.805 124 A HN 0.769 nan 8.150 nan 0.000 0.449 125 R N -0.956 119.757 120.500 0.355 0.000 2.313 125 R HA 0.074 4.423 4.340 0.014 0.000 0.199 125 R C -0.653 175.733 176.300 0.142 0.000 0.958 125 R CA 0.596 56.867 56.100 0.286 0.000 1.047 125 R CB 0.190 30.588 30.300 0.163 0.000 0.955 125 R HN 0.349 nan 8.270 nan 0.000 0.481 126 D N 0.172 120.681 120.400 0.181 0.000 2.354 126 D HA 0.122 4.771 4.640 0.014 0.000 0.230 126 D C -1.343 174.980 176.300 0.038 0.000 1.361 126 D CA -0.529 53.442 54.000 -0.049 0.000 0.992 126 D CB 0.428 41.186 40.800 -0.070 0.000 1.409 126 D HN -0.033 nan 8.370 nan 0.000 0.573 127 F N 0.245 120.058 119.950 -0.228 0.000 2.685 127 F HA 0.805 5.340 4.527 0.014 0.000 0.315 127 F C -1.411 174.270 175.800 -0.198 0.000 1.126 127 F CA -1.113 56.840 58.000 -0.079 0.000 0.950 127 F CB 1.335 40.362 39.000 0.045 0.000 1.360 127 F HN 0.011 nan 8.300 nan 0.000 0.469 128 W N 2.219 123.648 121.300 0.216 0.000 2.689 128 W HA 0.748 5.415 4.660 0.012 0.000 0.340 128 W C -1.386 175.402 176.519 0.448 0.000 1.060 128 W CA -0.929 56.549 57.345 0.221 0.000 1.218 128 W CB 2.271 31.860 29.460 0.215 0.000 1.410 128 W HN 0.415 nan 8.180 nan 0.000 0.528 129 L N 2.071 123.689 121.223 0.658 0.000 2.354 129 L HA 0.634 4.983 4.340 0.014 0.000 0.269 129 L C -0.102 177.062 176.870 0.490 0.000 1.005 129 L CA -0.959 54.226 54.840 0.575 0.000 0.819 129 L CB 2.466 44.796 42.059 0.452 0.000 1.311 129 L HN 0.297 nan 8.230 nan 0.000 0.423 130 R N 2.000 122.714 120.500 0.357 0.000 2.532 130 R HA 0.738 5.086 4.340 0.014 0.000 0.297 130 R C -2.088 174.240 176.300 0.047 0.000 0.984 130 R CA -0.471 55.672 56.100 0.072 0.000 0.884 130 R CB 2.351 32.493 30.300 -0.264 0.000 1.182 130 R HN 0.438 nan 8.270 nan 0.000 0.442 131 V N 3.743 123.664 119.914 0.012 0.000 2.656 131 V HA 0.597 4.726 4.120 0.014 0.000 0.307 131 V C -1.239 174.751 176.094 -0.174 0.000 1.051 131 V CA -0.176 62.104 62.300 -0.034 0.000 0.893 131 V CB 2.446 34.297 31.823 0.048 0.000 0.999 131 V HN 0.900 nan 8.190 nan 0.000 0.426 132 T N 5.779 120.153 114.554 -0.299 0.000 2.824 132 T HA 0.645 5.003 4.350 0.014 0.000 0.282 132 T C -0.921 173.417 174.700 -0.602 0.000 0.993 132 T CA -0.364 61.454 62.100 -0.470 0.000 0.967 132 T CB 1.562 70.252 68.868 -0.296 0.000 0.960 132 T HN 0.533 nan 8.240 nan 0.000 0.441 133 V N 3.302 122.634 119.914 -0.968 0.000 2.487 133 V HA 0.690 4.818 4.120 0.014 0.000 0.298 133 V C -0.267 175.551 176.094 -0.460 0.000 1.028 133 V CA -0.593 61.269 62.300 -0.730 0.000 0.860 133 V CB 1.651 32.872 31.823 -1.003 0.000 0.991 133 V HN 0.939 nan 8.190 nan 0.000 0.427 134 E N 3.277 123.348 120.200 -0.215 0.000 2.381 134 E HA 0.379 4.738 4.350 0.014 0.000 0.286 134 E C -0.805 175.778 176.600 -0.028 0.000 0.960 134 E CA -0.762 55.582 56.400 -0.093 0.000 0.793 134 E CB 1.443 31.078 29.700 -0.108 0.000 1.225 134 E HN 0.588 nan 8.360 nan 0.000 0.420 135 K N 2.269 122.680 120.400 0.018 0.000 3.071 135 K HA -0.261 4.067 4.320 0.014 0.000 0.262 135 K C 0.497 177.118 176.600 0.034 0.000 0.977 135 K CA 0.859 57.160 56.287 0.024 0.000 0.721 135 K CB -1.635 30.867 32.500 0.003 0.000 1.293 135 K HN 1.003 nan 8.250 nan 0.000 0.475 136 G N -1.427 107.417 108.800 0.072 0.000 2.160 136 G HA2 -0.286 3.682 3.960 0.014 0.000 0.251 136 G HA3 -0.286 3.682 3.960 0.014 0.000 0.251 136 G C -0.018 174.932 174.900 0.084 0.000 1.008 136 G CA 0.114 45.268 45.100 0.091 0.000 0.724 136 G HN 0.299 nan 8.290 nan 0.000 0.514 137 V N 0.385 120.326 119.914 0.046 0.000 2.638 137 V HA 0.715 4.844 4.120 0.014 0.000 0.306 137 V C 0.153 176.217 176.094 -0.051 0.000 1.052 137 V CA -0.853 61.456 62.300 0.015 0.000 0.885 137 V CB 2.105 33.918 31.823 -0.016 0.000 0.999 137 V HN 0.442 nan 8.190 nan 0.000 0.424 138 L N 5.472 126.660 121.223 -0.058 0.000 2.307 138 L HA 0.705 5.054 4.340 0.014 0.000 0.284 138 L C -0.263 176.527 176.870 -0.133 0.000 1.023 138 L CA -0.348 54.382 54.840 -0.183 0.000 0.810 138 L CB 1.152 43.027 42.059 -0.306 0.000 1.231 138 L HN 0.624 nan 8.230 nan 0.000 0.423 139 R N 5.845 126.253 120.500 -0.154 0.000 2.513 139 R HA 0.603 4.952 4.340 0.014 0.000 0.301 139 R C -1.312 174.943 176.300 -0.075 0.000 0.968 139 R CA -0.624 55.420 56.100 -0.092 0.000 0.872 139 R CB 2.088 32.335 30.300 -0.088 0.000 1.177 139 R HN 0.585 nan 8.270 nan 0.000 0.444 140 I N 2.727 123.286 120.570 -0.018 0.000 2.404 140 I HA 0.316 4.494 4.170 0.014 0.000 0.293 140 I C -0.217 175.952 176.117 0.086 0.000 0.992 140 I CA -0.696 60.626 61.300 0.036 0.000 1.149 140 I CB 1.954 39.987 38.000 0.056 0.000 1.315 140 I HN 0.398 nan 8.210 nan 0.000 0.446 141 Q N 4.095 123.985 119.800 0.149 0.000 2.413 141 Q HA 0.727 5.075 4.340 0.014 0.000 0.276 141 Q C -1.353 174.871 176.000 0.373 0.000 1.099 141 Q CA -0.793 55.159 55.803 0.248 0.000 0.814 141 Q CB 3.686 32.597 28.738 0.290 0.000 1.379 141 Q HN 0.470 nan 8.270 nan 0.000 0.436 142 V N 0.243 120.370 119.914 0.356 0.000 2.914 142 V HA 0.833 4.961 4.120 0.014 0.000 0.314 142 V C -1.445 174.779 176.094 0.217 0.000 1.084 142 V CA -0.262 62.244 62.300 0.342 0.000 0.963 142 V CB 2.292 34.238 31.823 0.206 0.000 1.025 142 V HN 0.763 nan 8.190 nan 0.000 0.432 143 S N 1.683 117.454 115.700 0.117 0.000 2.536 143 S HA 0.467 4.945 4.470 0.014 0.000 0.271 143 S C 0.432 175.131 174.600 0.165 0.000 1.134 143 S CA 0.101 58.172 58.200 -0.215 0.000 0.897 143 S CB 1.982 64.395 63.200 -1.311 0.000 1.094 143 S HN 1.341 nan 8.310 nan 0.000 0.473 144 S N 1.684 117.453 115.700 0.114 0.000 2.535 144 S HA 0.152 4.630 4.470 0.014 0.000 0.214 144 S C 0.422 175.176 174.600 0.256 0.000 0.980 144 S CA 0.652 59.018 58.200 0.277 0.000 0.907 144 S CB -0.150 63.141 63.200 0.152 0.000 0.790 144 S HN 0.792 nan 8.310 nan 0.000 0.510 145 D N -0.141 120.217 120.400 -0.069 0.000 2.516 145 D HA 0.180 4.828 4.640 0.014 0.000 0.241 145 D C 0.468 176.401 176.300 -0.611 0.000 1.246 145 D CA -0.249 53.628 54.000 -0.206 0.000 0.808 145 D CB -0.500 40.218 40.800 -0.135 0.000 1.147 145 D HN 0.246 nan 8.370 nan 0.000 0.527 146 K N -0.258 119.523 120.400 -1.032 0.000 3.274 146 K HA -0.216 4.112 4.320 0.014 0.000 0.300 146 K C 0.485 176.797 176.600 -0.481 0.000 1.230 146 K CA 1.076 56.710 56.287 -1.089 0.000 0.884 146 K CB -0.336 31.390 32.500 -1.289 0.000 1.242 146 K HN 0.095 nan 8.250 nan 0.000 0.467 147 K N -1.021 119.099 120.400 -0.467 0.000 2.362 147 K HA 0.126 4.454 4.320 0.014 0.000 0.203 147 K C 0.449 176.960 176.600 -0.148 0.000 1.198 147 K CA 0.842 57.018 56.287 -0.185 0.000 0.908 147 K CB 0.594 33.011 32.500 -0.139 0.000 1.236 147 K HN 0.067 nan 8.250 nan 0.000 0.487 148 T N 0.809 115.163 114.554 -0.332 0.000 2.829 148 T HA 0.402 4.760 4.350 0.014 0.000 0.280 148 T C -1.013 173.477 174.700 -0.350 0.000 0.999 148 T CA -0.472 61.522 62.100 -0.177 0.000 0.983 148 T CB 1.020 69.826 68.868 -0.104 0.000 0.968 148 T HN 0.106 nan 8.240 nan 0.000 0.446 149 W N 4.229 125.535 121.300 0.011 0.000 2.148 149 W HA 0.326 4.997 4.660 0.019 0.000 0.288 149 W C -2.370 174.171 176.519 0.037 0.000 0.920 149 W CA -2.192 55.173 57.345 0.033 0.000 1.904 149 W CB 0.217 29.686 29.460 0.014 0.000 2.083 149 W HN 0.409 nan 8.180 nan 0.000 0.398 150 P HA -0.022 nan 4.420 nan 0.000 0.267 150 P C -0.153 177.235 177.300 0.147 0.000 1.200 150 P CA -0.109 63.070 63.100 0.131 0.000 0.772 150 P CB 1.298 33.051 31.700 0.088 0.000 0.855 151 L N 3.804 125.090 121.223 0.104 0.000 2.453 151 L HA 0.007 4.355 4.340 0.014 0.000 0.272 151 L C 0.961 177.878 176.870 0.079 0.000 1.182 151 L CA 0.566 55.457 54.840 0.085 0.000 0.858 151 L CB 0.639 42.730 42.059 0.053 0.000 1.120 151 L HN 0.194 nan 8.230 nan 0.000 0.474 152 V N 3.844 123.805 119.914 0.079 0.000 3.013 152 V HA 0.356 4.484 4.120 0.014 0.000 0.238 152 V C 0.646 176.771 176.094 0.052 0.000 1.161 152 V CA 0.246 62.588 62.300 0.070 0.000 1.170 152 V CB 0.007 31.881 31.823 0.084 0.000 0.917 152 V HN 0.842 nan 8.190 nan 0.000 0.478 153 R N -0.324 120.202 120.500 0.043 0.000 2.594 153 R HA 0.607 4.956 4.340 0.014 0.000 0.265 153 R C -2.276 174.030 176.300 0.010 0.000 1.070 153 R CA -0.497 55.620 56.100 0.029 0.000 0.909 153 R CB 2.139 32.461 30.300 0.037 0.000 1.243 153 R HN 0.195 nan 8.270 nan 0.000 0.455 154 L N 3.222 124.449 121.223 0.007 0.000 2.482 154 L HA 0.907 5.255 4.340 0.014 0.000 0.269 154 L C -1.768 175.104 176.870 0.005 0.000 0.967 154 L CA -0.209 54.628 54.840 -0.004 0.000 0.851 154 L CB 1.791 43.848 42.059 -0.004 0.000 1.242 154 L HN 0.873 nan 8.230 nan 0.000 0.404 155 A N 4.985 127.809 122.820 0.007 0.000 2.606 155 A HA 0.912 5.241 4.320 0.014 0.000 0.293 155 A C -3.042 174.578 177.584 0.059 0.000 1.082 155 A CA -1.319 50.737 52.037 0.032 0.000 0.685 155 A CB 1.747 20.773 19.000 0.045 0.000 1.284 155 A HN 0.440 nan 8.150 nan 0.000 0.408 156 P HA 0.526 nan 4.420 nan 0.000 0.271 156 P C -1.154 176.271 177.300 0.208 0.000 1.218 156 P CA 0.270 63.429 63.100 0.098 0.000 0.780 156 P CB 0.227 31.961 31.700 0.056 0.000 0.901 157 F N 2.847 122.802 119.950 0.008 0.000 2.608 157 F HA 0.464 4.999 4.527 0.012 0.000 0.309 157 F C -2.657 173.189 175.800 0.077 0.000 1.103 157 F CA -2.690 55.333 58.000 0.038 0.000 0.954 157 F CB 1.652 40.662 39.000 0.017 0.000 1.267 157 F HN 0.198 nan 8.300 nan 0.000 0.444 158 P HA 0.141 nan 4.420 nan 0.000 0.266 158 P C -0.666 176.643 177.300 0.016 0.000 1.195 158 P CA -0.012 62.965 63.100 -0.206 0.000 0.768 158 P CB 0.431 31.907 31.700 -0.374 0.000 0.838 159 T N -0.397 114.178 114.554 0.034 0.000 2.900 159 T HA 0.410 4.768 4.350 0.014 0.000 0.307 159 T C 0.129 174.804 174.700 -0.041 0.000 1.065 159 T CA -0.318 61.835 62.100 0.089 0.000 1.105 159 T CB 0.364 69.252 68.868 0.034 0.000 0.979 159 T HN 0.354 nan 8.240 nan 0.000 0.544 160 S N -0.113 115.513 115.700 -0.123 0.000 2.543 160 S HA 0.307 4.786 4.470 0.014 0.000 0.274 160 S C 0.017 174.419 174.600 -0.329 0.000 1.149 160 S CA -0.757 57.238 58.200 -0.341 0.000 0.866 160 S CB 1.632 64.412 63.200 -0.700 0.000 1.111 160 S HN 0.728 nan 8.310 nan 0.000 0.457 161 D N 1.401 121.626 120.400 -0.291 0.000 2.219 161 D HA 0.077 4.726 4.640 0.014 0.000 0.205 161 D C 0.179 176.061 176.300 -0.698 0.000 0.970 161 D CA 1.521 55.279 54.000 -0.404 0.000 0.851 161 D CB -0.007 40.584 40.800 -0.349 0.000 0.943 161 D HN 0.527 nan 8.370 nan 0.000 0.488 162 H N -1.704 117.236 119.070 -0.216 0.000 2.996 162 H HA 0.284 4.845 4.556 0.009 0.000 0.368 162 H C -0.958 174.179 175.328 -0.318 0.000 1.185 162 H CA -0.552 55.410 56.048 -0.145 0.000 1.160 162 H CB 1.001 30.728 29.762 -0.058 0.000 1.820 162 H HN -0.122 nan 8.280 nan 0.000 0.547 163 Y N 0.173 120.618 120.300 0.242 0.000 2.602 163 Y HA 0.482 5.038 4.550 0.010 0.000 0.342 163 Y C -0.097 175.861 175.900 0.096 0.000 1.029 163 Y CA -0.936 57.289 58.100 0.208 0.000 1.080 163 Y CB 1.876 40.518 38.460 0.304 0.000 1.284 163 Y HN 0.258 nan 8.280 nan 0.000 0.485 164 L N 2.120 123.532 121.223 0.314 0.000 2.322 164 L HA 0.788 5.137 4.340 0.014 0.000 0.281 164 L C -0.986 176.059 176.870 0.292 0.000 1.014 164 L CA -0.929 54.052 54.840 0.235 0.000 0.815 164 L CB 1.805 44.063 42.059 0.333 0.000 1.247 164 L HN 0.389 nan 8.230 nan 0.000 0.421 165 V N 2.328 122.324 119.914 0.137 0.000 2.888 165 V HA 1.018 5.147 4.120 0.014 0.000 0.309 165 V C -0.354 175.840 176.094 0.167 0.000 1.114 165 V CA 0.308 62.730 62.300 0.202 0.000 0.940 165 V CB 1.937 33.720 31.823 -0.067 0.000 1.021 165 V HN 0.909 nan 8.190 nan 0.000 0.426 166 G N 5.095 114.048 108.800 0.255 0.000 2.324 166 G HA2 0.391 4.360 3.960 0.014 0.000 0.293 166 G HA3 0.391 4.360 3.960 0.014 0.000 0.293 166 G C -3.484 171.361 174.900 -0.092 0.000 1.297 166 G CA -0.420 44.576 45.100 -0.174 0.000 0.853 166 G HN 0.691 nan 8.290 nan 0.000 0.535 170 C N 1.185 120.621 119.300 0.227 0.000 2.783 170 C HA 0.899 5.367 4.460 0.014 0.000 0.312 170 C C -0.056 174.989 174.990 0.090 0.000 1.182 170 C CA -0.076 58.983 59.018 0.067 0.000 1.432 170 C CB 1.894 29.642 27.740 0.014 0.000 1.933 170 C HN 1.241 nan 8.230 nan 0.000 0.473 171 T N -0.475 114.093 114.554 0.025 0.000 3.009 171 T HA 0.323 4.682 4.350 0.014 0.000 0.346 171 T C -2.446 172.235 174.700 -0.032 0.000 1.092 171 T CA -1.222 60.902 62.100 0.040 0.000 1.080 171 T CB 1.295 70.199 68.868 0.061 0.000 1.037 171 T HN 0.306 nan 8.240 nan 0.000 0.487 172 P HA -0.037 nan 4.420 nan 0.000 0.221 172 P C 0.789 178.018 177.300 -0.119 0.000 1.145 172 P CA 1.038 64.045 63.100 -0.154 0.000 0.795 172 P CB 0.445 31.984 31.700 -0.268 0.000 0.775 173 E N -1.138 119.044 120.200 -0.030 0.000 3.686 173 E HA 0.236 4.595 4.350 0.014 0.000 0.357 173 E C 0.369 176.963 176.600 -0.011 0.000 0.562 173 E CA -0.773 55.618 56.400 -0.016 0.000 2.008 173 E CB 0.081 29.805 29.700 0.040 0.000 2.161 173 E HN -0.129 nan 8.360 nan 0.000 0.464 174 R N 0.960 121.466 120.500 0.009 0.000 2.590 174 R HA 0.192 4.540 4.340 0.014 0.000 0.274 174 R C 0.367 176.676 176.300 0.014 0.000 1.061 174 R CA -0.025 56.079 56.100 0.006 0.000 1.081 174 R CB 0.462 30.768 30.300 0.010 0.000 0.984 174 R HN 0.378 nan 8.270 nan 0.000 0.448 175 G N -0.474 108.332 108.800 0.010 0.000 2.535 175 G HA2 0.409 4.377 3.960 0.014 0.000 0.282 175 G HA3 0.409 4.377 3.960 0.014 0.000 0.282 175 G C 0.538 175.450 174.900 0.020 0.000 1.350 175 G CA 0.020 45.133 45.100 0.023 0.000 1.039 175 G HN 0.718 nan 8.290 nan 0.000 0.509 176 G N -2.297 106.514 108.800 0.019 0.000 2.184 176 G HA2 -0.050 3.918 3.960 0.014 0.000 0.206 176 G HA3 -0.050 3.918 3.960 0.014 0.000 0.206 176 G C 0.261 175.158 174.900 -0.004 0.000 0.995 176 G CA 0.237 45.339 45.100 0.003 0.000 0.651 176 G HN 1.252 nan 8.290 nan 0.000 0.511 177 L N 1.824 123.052 121.223 0.008 0.000 2.477 177 L HA 0.611 4.960 4.340 0.014 0.000 0.272 177 L C 0.608 177.445 176.870 -0.056 0.000 1.157 177 L CA -0.126 54.700 54.840 -0.022 0.000 0.889 177 L CB 0.545 42.614 42.059 0.018 0.000 1.158 177 L HN 0.230 nan 8.230 nan 0.000 0.473 178 K N 4.796 125.133 120.400 -0.104 0.000 2.211 178 K HA 0.650 4.979 4.320 0.014 0.000 0.275 178 K C -1.681 174.797 176.600 -0.205 0.000 1.024 178 K CA -0.655 55.562 56.287 -0.118 0.000 0.887 178 K CB 0.990 33.437 32.500 -0.089 0.000 1.084 178 K HN 0.558 nan 8.250 nan 0.000 0.463 179 V N 2.767 122.558 119.914 -0.205 0.000 2.808 179 V HA 0.300 4.429 4.120 0.014 0.000 0.308 179 V C -0.715 175.148 176.094 -0.386 0.000 1.099 179 V CA -0.955 61.130 62.300 -0.357 0.000 0.920 179 V CB 2.091 33.676 31.823 -0.395 0.000 1.014 179 V HN 0.836 nan 8.190 nan 0.000 0.425 180 T N 4.758 119.030 114.554 -0.470 0.000 2.797 180 T HA 0.717 5.076 4.350 0.014 0.000 0.279 180 T C -0.804 173.575 174.700 -0.535 0.000 0.991 180 T CA -0.061 61.812 62.100 -0.378 0.000 0.979 180 T CB 0.624 69.347 68.868 -0.241 0.000 0.943 180 T HN 0.324 nan 8.240 nan 0.000 0.444 181 F N 2.269 122.143 119.950 -0.126 0.000 2.443 181 F HA 0.686 5.221 4.527 0.014 0.000 0.335 181 F C 0.921 176.680 175.800 -0.069 0.000 1.104 181 F CA -0.518 57.422 58.000 -0.101 0.000 1.013 181 F CB 1.812 40.762 39.000 -0.083 0.000 1.136 181 F HN 0.658 nan 8.300 nan 0.000 0.470 182 S N -0.117 115.665 115.700 0.137 0.000 2.727 182 S HA 0.461 4.939 4.470 0.014 0.000 0.278 182 S C -0.788 173.936 174.600 0.208 0.000 1.186 182 S CA -1.120 57.159 58.200 0.131 0.000 0.836 182 S CB 1.518 64.752 63.200 0.056 0.000 1.186 182 S HN 0.719 nan 8.310 nan 0.000 0.499 183 E N -0.064 120.270 120.200 0.224 0.000 2.360 183 E HA -0.177 4.181 4.350 0.014 0.000 0.238 183 E C -0.805 175.985 176.600 0.316 0.000 1.186 183 E CA 0.785 57.351 56.400 0.276 0.000 0.719 183 E CB -1.211 28.711 29.700 0.370 0.000 1.236 183 E HN 0.565 nan 8.360 nan 0.000 0.386 184 W N 1.660 123.022 121.300 0.103 0.000 2.216 184 W HA 0.245 4.910 4.660 0.008 0.000 0.326 184 W C 0.059 176.617 176.519 0.065 0.000 1.319 184 W CA 0.715 58.106 57.345 0.075 0.000 1.213 184 W CB 0.951 30.422 29.460 0.020 0.000 1.171 184 W HN 0.149 nan 8.180 nan 0.000 0.557 185 S N 6.058 121.266 115.700 -0.819 0.000 2.546 185 S HA 0.637 5.115 4.470 0.014 0.000 0.272 185 S C -1.635 172.381 174.600 -0.974 0.000 1.140 185 S CA -1.032 56.757 58.200 -0.685 0.000 0.920 185 S CB 2.021 65.045 63.200 -0.294 0.000 1.083 185 S HN 0.507 nan 8.310 nan 0.000 0.476 186 L N 2.594 123.465 121.223 -0.587 0.000 2.439 186 L HA 0.885 5.234 4.340 0.014 0.000 0.270 186 L C -0.481 176.322 176.870 -0.112 0.000 0.972 186 L CA 0.402 55.040 54.840 -0.337 0.000 0.836 186 L CB 1.819 43.798 42.059 -0.133 0.000 1.255 186 L HN 1.210 nan 8.230 nan 0.000 0.404 187 T N 1.726 116.249 114.554 -0.050 0.000 2.787 187 T HA 0.905 5.263 4.350 0.014 0.000 0.297 187 T C -0.179 174.547 174.700 0.043 0.000 1.221 187 T CA -0.382 61.712 62.100 -0.010 0.000 1.006 187 T CB 0.897 69.735 68.868 -0.050 0.000 1.328 187 T HN 0.930 nan 8.240 nan 0.000 0.509 188 A N 1.336 124.175 122.820 0.033 0.000 2.406 188 A HA 0.666 4.995 4.320 0.014 0.000 0.243 188 A C -2.395 175.182 177.584 -0.011 0.000 1.082 188 A CA -1.160 50.898 52.037 0.035 0.000 0.786 188 A CB -1.045 17.970 19.000 0.025 0.000 1.029 188 A HN 0.718 nan 8.150 nan 0.000 0.495 189 P HA 0.248 nan 4.420 nan 0.000 0.272 189 P C -0.368 176.893 177.300 -0.064 0.000 1.230 189 P CA -0.237 62.816 63.100 -0.077 0.000 0.788 189 P CB 0.305 31.946 31.700 -0.098 0.000 0.949 190 L N 0.935 122.110 121.223 -0.079 0.000 2.483 190 L HA 0.361 4.709 4.340 0.014 0.000 0.275 190 L C 1.365 178.203 176.870 -0.052 0.000 1.220 190 L CA 0.863 55.664 54.840 -0.065 0.000 0.833 190 L CB -0.902 41.112 42.059 -0.075 0.000 1.102 190 L HN 0.751 nan 8.230 nan 0.000 0.490 191 G N 0.000 108.776 108.800 -0.040 0.000 5.446 191 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 191 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 191 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925