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 3dwt_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.090 176.094 -0.006 0.000 1.182 2 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 2 V CB 0.000 31.596 31.823 -0.378 0.000 1.184 3 Q N 4.698 124.481 119.800 -0.029 0.000 2.394 3 Q HA 0.824 5.165 4.340 0.002 0.000 0.273 3 Q C -1.692 174.298 176.000 -0.017 0.000 1.089 3 Q CA -0.999 54.826 55.803 0.037 0.000 0.812 3 Q CB 2.841 31.614 28.738 0.058 0.000 1.353 3 Q HN 0.716 nan 8.270 nan 0.000 0.438 4 L N 1.685 122.921 121.223 0.023 0.000 2.309 4 L HA 0.676 5.017 4.340 0.002 0.000 0.282 4 L C -0.759 176.119 176.870 0.014 0.000 1.036 4 L CA -1.233 53.598 54.840 -0.014 0.000 0.806 4 L CB 1.749 43.788 42.059 -0.033 0.000 1.220 4 L HN 0.467 nan 8.230 nan 0.000 0.429 5 V N 2.189 122.104 119.914 0.002 0.000 2.531 5 V HA 0.318 4.439 4.120 0.002 0.000 0.301 5 V C -0.447 175.680 176.094 0.055 0.000 1.034 5 V CA -0.708 61.609 62.300 0.029 0.000 0.865 5 V CB 1.963 33.795 31.823 0.015 0.000 0.995 5 V HN 0.712 nan 8.190 nan 0.000 0.424 6 E N 2.422 122.675 120.200 0.089 0.000 2.109 6 E HA 0.555 4.906 4.350 0.002 0.000 0.278 6 E C -0.432 176.243 176.600 0.124 0.000 0.954 6 E CA -0.222 56.272 56.400 0.157 0.000 0.779 6 E CB 1.706 31.526 29.700 0.199 0.000 1.093 6 E HN 0.713 nan 8.360 nan 0.000 0.401 7 S N 1.195 116.971 115.700 0.127 0.000 2.647 7 S HA 0.722 5.193 4.470 0.002 0.000 0.284 7 S C 0.560 175.184 174.600 0.039 0.000 1.134 7 S CA -0.196 58.042 58.200 0.063 0.000 1.027 7 S CB 0.881 64.107 63.200 0.044 0.000 1.180 7 S HN 0.842 nan 8.310 nan 0.000 0.521 8 G N -0.514 108.281 108.800 -0.009 0.000 2.726 8 G HA2 0.287 4.248 3.960 0.002 0.000 0.261 8 G HA3 0.287 4.248 3.960 0.002 0.000 0.261 8 G C 0.330 175.192 174.900 -0.063 0.000 1.352 8 G CA -0.271 44.795 45.100 -0.057 0.000 0.906 8 G HN 1.994 nan 8.290 nan 0.000 0.566 9 G N -2.899 105.832 108.800 -0.115 0.000 2.479 9 G HA2 0.601 4.562 3.960 0.002 0.000 0.686 9 G HA3 0.601 4.562 3.960 0.002 0.000 0.686 9 G C 0.779 175.625 174.900 -0.091 0.000 1.295 9 G CA 0.646 45.678 45.100 -0.114 0.000 0.922 9 G HN 3.211 nan 8.290 nan 0.000 0.582 10 G N -1.769 106.985 108.800 -0.076 0.000 2.334 10 G HA2 0.609 4.570 3.960 0.002 0.000 0.315 10 G HA3 0.609 4.570 3.960 0.002 0.000 0.315 10 G C -0.164 174.705 174.900 -0.052 0.000 1.284 10 G CA 0.646 45.713 45.100 -0.055 0.000 0.985 10 G HN 2.639 nan 8.290 nan 0.000 0.504 11 S N -1.390 114.288 115.700 -0.037 0.000 2.454 11 S HA 0.821 5.292 4.470 0.002 0.000 0.306 11 S C -0.437 174.143 174.600 -0.033 0.000 1.100 11 S CA -0.078 58.105 58.200 -0.028 0.000 1.087 11 S CB 1.829 65.021 63.200 -0.013 0.000 1.019 11 S HN 2.158 nan 8.310 nan 0.000 0.480 12 V N 2.485 122.379 119.914 -0.032 0.000 3.040 12 V HA 0.540 4.661 4.120 0.002 0.000 0.312 12 V C -0.898 175.185 176.094 -0.018 0.000 1.115 12 V CA -0.848 61.432 62.300 -0.033 0.000 0.998 12 V CB 2.158 33.950 31.823 -0.052 0.000 1.042 12 V HN 1.095 nan 8.190 nan 0.000 0.433 13 Q N 2.830 122.620 119.800 -0.016 0.000 2.293 13 Q HA 0.667 5.008 4.340 0.002 0.000 0.251 13 Q C 0.221 176.217 176.000 -0.006 0.000 0.930 13 Q CA 0.027 55.825 55.803 -0.008 0.000 0.893 13 Q CB 1.470 30.203 28.738 -0.009 0.000 1.215 13 Q HN 1.185 nan 8.270 nan 0.000 0.425 14 A N 2.415 125.236 122.820 0.002 0.000 2.609 14 A HA 0.273 4.594 4.320 0.002 0.000 0.232 14 A C 1.191 178.777 177.584 0.003 0.000 1.041 14 A CA 1.019 53.061 52.037 0.008 0.000 0.753 14 A CB -0.731 18.276 19.000 0.011 0.000 0.966 14 A HN 1.332 nan 8.150 nan 0.000 0.510 15 G N 1.189 109.994 108.800 0.007 0.000 2.199 15 G HA2 -0.005 3.956 3.960 0.002 0.000 0.254 15 G HA3 -0.005 3.956 3.960 0.002 0.000 0.254 15 G C 1.075 175.970 174.900 -0.008 0.000 0.982 15 G CA 0.717 45.819 45.100 0.002 0.000 0.632 15 G HN 2.076 nan 8.290 nan 0.000 0.529 16 G N -0.402 108.389 108.800 -0.015 0.000 2.588 16 G HA2 0.601 4.562 3.960 0.002 0.000 0.281 16 G HA3 0.601 4.562 3.960 0.002 0.000 0.281 16 G C 0.163 175.034 174.900 -0.048 0.000 1.236 16 G CA 0.945 46.026 45.100 -0.031 0.000 0.969 16 G HN 1.238 nan 8.290 nan 0.000 0.504 17 S N -1.579 114.080 115.700 -0.069 0.000 2.648 17 S HA 0.804 5.275 4.470 0.002 0.000 0.305 17 S C -0.966 173.552 174.600 -0.137 0.000 1.094 17 S CA -0.744 57.394 58.200 -0.104 0.000 0.983 17 S CB 1.176 64.321 63.200 -0.092 0.000 1.101 17 S HN 0.679 nan 8.310 nan 0.000 0.514 18 L N 2.300 123.403 121.223 -0.200 0.000 2.666 18 L HA 0.492 4.833 4.340 0.002 0.000 0.259 18 L C -1.196 175.489 176.870 -0.307 0.000 0.919 18 L CA -0.427 54.274 54.840 -0.231 0.000 0.927 18 L CB 1.796 43.705 42.059 -0.251 0.000 1.423 18 L HN 0.819 nan 8.230 nan 0.000 0.426 19 R N 5.040 125.383 120.500 -0.261 0.000 2.393 19 R HA 0.658 4.999 4.340 0.002 0.000 0.315 19 R C -1.587 174.533 176.300 -0.301 0.000 0.952 19 R CA -0.587 55.339 56.100 -0.290 0.000 0.842 19 R CB 1.218 31.402 30.300 -0.193 0.000 1.163 19 R HN 0.606 nan 8.270 nan 0.000 0.450 20 L N 2.191 123.139 121.223 -0.458 0.000 2.357 20 L HA 0.448 4.789 4.340 0.002 0.000 0.273 20 L C 0.192 176.896 176.870 -0.276 0.000 1.080 20 L CA -0.478 54.087 54.840 -0.459 0.000 0.803 20 L CB 1.778 43.286 42.059 -0.917 0.000 1.174 20 L HN 0.579 nan 8.230 nan 0.000 0.443 21 S N 1.022 116.759 115.700 0.061 0.000 2.549 21 S HA 0.591 5.062 4.470 0.002 0.000 0.280 21 S C -1.467 173.387 174.600 0.424 0.000 1.109 21 S CA -0.519 57.824 58.200 0.238 0.000 0.905 21 S CB 1.695 64.951 63.200 0.094 0.000 1.081 21 S HN 0.720 nan 8.310 nan 0.000 0.477 22 c N 3.664 122.503 118.600 0.398 0.000 2.551 22 c HA 0.821 5.392 4.570 0.002 0.000 0.332 22 c C -0.638 173.494 174.090 0.070 0.000 1.139 22 c CA -0.056 56.387 56.329 0.189 0.000 1.328 22 c CB 0.388 42.879 42.510 -0.032 0.000 1.903 22 c HN 0.886 nan 8.230 nan 0.000 0.459 23 T N 4.625 119.183 114.554 0.006 0.000 2.807 23 T HA 0.691 5.042 4.350 0.002 0.000 0.279 23 T C -0.081 174.563 174.700 -0.093 0.000 0.993 23 T CA -0.191 61.868 62.100 -0.068 0.000 0.970 23 T CB 1.575 70.396 68.868 -0.077 0.000 0.950 23 T HN 1.086 nan 8.240 nan 0.000 0.441 24 A N 2.554 125.283 122.820 -0.152 0.000 2.309 24 A HA 0.667 4.988 4.320 0.002 0.000 0.290 24 A C 0.422 177.900 177.584 -0.177 0.000 1.206 24 A CA -0.461 51.483 52.037 -0.155 0.000 0.850 24 A CB 0.356 19.288 19.000 -0.114 0.000 1.118 24 A HN 0.671 nan 8.150 nan 0.000 0.523 25 S N 2.126 117.748 115.700 -0.131 0.000 2.568 25 S HA 0.672 5.143 4.470 0.002 0.000 0.302 25 S C 0.408 174.957 174.600 -0.084 0.000 1.082 25 S CA 0.369 58.509 58.200 -0.099 0.000 1.009 25 S CB 0.908 64.072 63.200 -0.061 0.000 1.069 25 S HN 2.484 nan 8.310 nan 0.000 0.500 26 G N 1.834 110.595 108.800 -0.064 0.000 2.511 26 G HA2 0.245 4.206 3.960 0.002 0.000 0.175 26 G HA3 0.245 4.206 3.960 0.002 0.000 0.175 26 G C 0.332 175.206 174.900 -0.042 0.000 0.233 26 G CA 0.192 45.268 45.100 -0.040 0.000 1.033 26 G HN 1.303 nan 8.290 nan 0.000 0.464 27 G N 0.592 109.373 108.800 -0.033 0.000 2.677 27 G HA2 0.929 4.890 3.960 0.002 0.000 0.283 27 G HA3 0.929 4.890 3.960 0.002 0.000 0.283 27 G C -0.409 174.500 174.900 0.016 0.000 1.221 27 G CA 0.591 45.682 45.100 -0.015 0.000 0.851 27 G HN 1.421 nan 8.290 nan 0.000 0.504 32 Y N 3.865 124.200 120.300 0.058 0.000 2.200 32 Y HA -0.047 4.504 4.550 0.002 0.000 0.290 32 Y C 2.548 178.563 175.900 0.192 0.000 1.137 32 Y CA 2.829 60.934 58.100 0.008 0.000 1.163 32 Y CB -0.472 37.939 38.460 -0.081 0.000 0.988 32 Y HN 0.811 nan 8.280 nan 0.000 0.518 33 S N -2.030 113.783 115.700 0.189 0.000 2.559 33 S HA -0.162 4.309 4.470 0.002 0.000 0.250 33 S C 1.496 176.126 174.600 0.050 0.000 0.977 33 S CA 1.433 59.687 58.200 0.091 0.000 0.958 33 S CB -0.908 62.349 63.200 0.094 0.000 0.751 33 S HN 0.475 nan 8.310 nan 0.000 0.534 34 T N 0.958 115.581 114.554 0.115 0.000 3.081 34 T HA 0.342 4.694 4.350 0.002 0.000 0.250 34 T C -0.130 174.478 174.700 -0.152 0.000 1.100 34 T CA 0.016 62.109 62.100 -0.012 0.000 1.038 34 T CB -0.195 68.656 68.868 -0.029 0.000 0.962 34 T HN 0.355 nan 8.240 nan 0.000 0.516 35 F N 1.598 121.411 119.950 -0.229 0.000 2.397 35 F HA 0.561 5.089 4.527 0.002 0.000 0.331 35 F C 0.654 176.309 175.800 -0.242 0.000 1.090 35 F CA -1.239 56.611 58.000 -0.250 0.000 1.065 35 F CB 1.271 40.045 39.000 -0.376 0.000 1.184 35 F HN -0.237 nan 8.300 nan 0.000 0.499 36 S N 3.017 118.699 115.700 -0.030 0.000 2.454 36 S HA 0.787 5.258 4.470 0.002 0.000 0.306 36 S C -0.713 174.069 174.600 0.303 0.000 1.100 36 S CA -0.601 57.539 58.200 -0.101 0.000 1.087 36 S CB 0.924 63.708 63.200 -0.693 0.000 1.019 36 S HN 0.369 nan 8.310 nan 0.000 0.480 37 L N 1.834 123.274 121.223 0.362 0.000 2.341 37 L HA 0.946 5.287 4.340 0.002 0.000 0.267 37 L C 0.415 177.491 176.870 0.344 0.000 1.009 37 L CA -0.567 54.464 54.840 0.318 0.000 0.819 37 L CB 2.094 44.192 42.059 0.065 0.000 1.323 37 L HN 0.765 nan 8.230 nan 0.000 0.425 38 G N -0.185 108.490 108.800 -0.207 0.000 2.733 38 G HA2 0.537 4.499 3.960 0.002 0.000 0.297 38 G HA3 0.537 4.499 3.960 0.002 0.000 0.297 38 G C -2.527 172.226 174.900 -0.244 0.000 1.422 38 G CA -0.488 44.542 45.100 -0.116 0.000 0.942 38 G HN 0.379 nan 8.290 nan 0.000 0.510 39 W N 0.526 121.868 121.300 0.069 0.000 2.433 39 W HA 0.735 5.396 4.660 0.001 0.000 0.315 39 W C -0.799 175.814 176.519 0.157 0.000 1.087 39 W CA -0.442 57.023 57.345 0.199 0.000 1.205 39 W CB 1.639 31.241 29.460 0.236 0.000 1.288 39 W HN 0.266 nan 8.180 nan 0.000 0.504 40 F N 2.315 122.469 119.950 0.341 0.000 2.579 40 F HA 0.671 5.199 4.527 0.002 0.000 0.324 40 F C 0.360 176.298 175.800 0.231 0.000 1.058 40 F CA -1.588 56.582 58.000 0.285 0.000 0.944 40 F CB 1.810 41.030 39.000 0.367 0.000 1.245 40 F HN 0.279 nan 8.300 nan 0.000 0.477 41 R N 0.959 121.567 120.500 0.179 0.000 2.855 41 R HA 0.758 5.099 4.340 0.002 0.000 0.266 41 R C -1.891 174.451 176.300 0.069 0.000 1.034 41 R CA -1.032 54.982 56.100 -0.142 0.000 0.944 41 R CB 2.538 32.302 30.300 -0.894 0.000 1.219 41 R HN 0.693 nan 8.270 nan 0.000 0.474 42 Q N 1.242 121.080 119.800 0.063 0.000 2.313 42 Q HA 0.511 4.852 4.340 0.002 0.000 0.255 42 Q C -1.926 174.123 176.000 0.081 0.000 0.944 42 Q CA -0.529 55.346 55.803 0.119 0.000 0.881 42 Q CB 2.386 31.273 28.738 0.248 0.000 1.375 42 Q HN 0.865 nan 8.270 nan 0.000 0.422 43 A N 4.178 127.030 122.820 0.054 0.000 2.269 43 A HA 0.829 5.150 4.320 0.002 0.000 0.319 43 A C -2.516 175.099 177.584 0.051 0.000 1.110 43 A CA -1.607 50.463 52.037 0.055 0.000 0.847 43 A CB 0.450 19.478 19.000 0.046 0.000 1.161 43 A HN 0.586 nan 8.150 nan 0.000 0.497 44 P HA 0.320 nan 4.420 nan 0.000 0.266 44 P C 0.945 178.263 177.300 0.029 0.000 1.215 44 P CA 1.845 64.968 63.100 0.039 0.000 0.763 44 P CB 0.665 32.387 31.700 0.036 0.000 0.806 45 G N 2.632 111.447 108.800 0.024 0.000 2.659 45 G HA2 -0.211 3.750 3.960 0.002 0.000 0.212 45 G HA3 -0.211 3.750 3.960 0.002 0.000 0.212 45 G C 0.089 174.998 174.900 0.015 0.000 1.226 45 G CA -0.457 44.654 45.100 0.017 0.000 0.739 45 G HN 0.548 nan 8.290 nan 0.000 0.528 46 Q N 1.491 121.302 119.800 0.019 0.000 2.417 46 Q HA 0.514 4.855 4.340 0.002 0.000 0.241 46 Q C 0.337 176.347 176.000 0.017 0.000 1.008 46 Q CA -0.047 55.767 55.803 0.017 0.000 0.901 46 Q CB 0.903 29.652 28.738 0.019 0.000 1.259 46 Q HN 0.677 nan 8.270 nan 0.000 0.489 47 E N 0.710 120.918 120.200 0.013 0.000 2.620 47 E HA 0.151 4.502 4.350 0.002 0.000 0.255 47 E C -0.356 176.258 176.600 0.023 0.000 1.346 47 E CA -0.534 55.870 56.400 0.006 0.000 1.013 47 E CB 0.543 30.245 29.700 0.003 0.000 1.131 47 E HN 0.274 nan 8.360 nan 0.000 0.608 48 R N 1.373 121.882 120.500 0.015 0.000 2.234 48 R HA 0.051 4.392 4.340 0.002 0.000 0.324 48 R C -0.337 176.049 176.300 0.144 0.000 1.054 48 R CA -0.086 56.057 56.100 0.072 0.000 0.912 48 R CB 0.381 30.673 30.300 -0.012 0.000 1.030 48 R HN 0.515 nan 8.270 nan 0.000 0.455 49 E N 3.360 123.642 120.200 0.136 0.000 2.243 49 E HA 0.596 4.947 4.350 0.002 0.000 0.260 49 E C -1.206 175.386 176.600 -0.013 0.000 0.985 49 E CA -1.241 55.207 56.400 0.080 0.000 0.858 49 E CB 1.443 31.148 29.700 0.008 0.000 1.210 49 E HN 0.532 nan 8.360 nan 0.000 0.411 50 A N 0.888 123.553 122.820 -0.257 0.000 2.293 50 A HA 0.457 4.778 4.320 0.002 0.000 0.302 50 A C 0.306 177.704 177.584 -0.310 0.000 1.119 50 A CA -0.687 50.917 52.037 -0.722 0.000 0.823 50 A CB 1.374 19.907 19.000 -0.778 0.000 1.097 50 A HN 0.464 nan 8.150 nan 0.000 0.491 51 V N 0.292 120.073 119.914 -0.221 0.000 2.996 51 V HA 0.531 4.652 4.120 0.002 0.000 0.235 51 V C 0.881 177.043 176.094 0.113 0.000 1.205 51 V CA 1.407 63.727 62.300 0.034 0.000 1.225 51 V CB 0.092 32.069 31.823 0.257 0.000 0.995 51 V HN 1.310 nan 8.190 nan 0.000 0.484 52 A N -0.793 122.085 122.820 0.096 0.000 2.601 52 A HA 0.933 5.254 4.320 0.002 0.000 0.291 52 A C -1.227 176.397 177.584 0.066 0.000 1.075 52 A CA 0.132 52.189 52.037 0.034 0.000 0.671 52 A CB 1.515 20.594 19.000 0.132 0.000 1.277 52 A HN 0.845 nan 8.150 nan 0.000 0.417 53 A N 0.007 122.860 122.820 0.055 0.000 2.594 53 A HA 0.869 5.190 4.320 0.002 0.000 0.291 53 A C -1.400 176.396 177.584 0.352 0.000 1.105 53 A CA -0.223 51.978 52.037 0.273 0.000 0.694 53 A CB 1.234 20.354 19.000 0.200 0.000 1.291 53 A HN 1.955 nan 8.150 nan 0.000 0.410 54 I N 0.877 121.726 120.570 0.465 0.000 2.563 54 I HA 0.595 4.766 4.170 0.002 0.000 0.285 54 I C 0.217 176.468 176.117 0.223 0.000 1.123 54 I CA -0.448 61.048 61.300 0.326 0.000 1.059 54 I CB 1.188 39.321 38.000 0.222 0.000 1.229 54 I HN 1.012 nan 8.210 nan 0.000 0.442 55 A N 4.881 127.778 122.820 0.129 0.000 2.386 55 A HA 0.581 4.902 4.320 0.002 0.000 0.246 55 A C 0.574 178.144 177.584 -0.024 0.000 1.089 55 A CA 0.289 52.171 52.037 -0.258 0.000 0.790 55 A CB 0.382 19.173 19.000 -0.349 0.000 1.042 55 A HN 0.840 nan 8.150 nan 0.000 0.497 56 S N 0.151 115.848 115.700 -0.005 0.000 2.552 56 S HA 0.481 4.952 4.470 0.002 0.000 0.271 56 S C 0.723 175.382 174.600 0.099 0.000 1.168 56 S CA 0.294 58.519 58.200 0.041 0.000 1.026 56 S CB -0.074 63.115 63.200 -0.018 0.000 1.120 56 S HN 0.997 nan 8.310 nan 0.000 0.514 57 M N 0.197 119.794 119.600 -0.005 0.000 2.545 57 M HA -0.235 4.246 4.480 0.002 0.000 0.192 57 M C 0.881 177.176 176.300 -0.007 0.000 0.512 57 M CA 0.959 56.219 55.300 -0.066 0.000 0.508 57 M CB -2.105 30.340 32.600 -0.258 0.000 1.844 57 M HN 1.197 nan 8.290 nan 0.000 0.756 58 G N -2.387 106.441 108.800 0.047 0.000 3.768 58 G HA2 0.286 4.247 3.960 0.002 0.000 0.214 58 G HA3 0.286 4.247 3.960 0.002 0.000 0.214 58 G C 0.612 175.560 174.900 0.081 0.000 1.058 58 G CA 0.310 45.447 45.100 0.061 0.000 0.890 58 G HN 1.360 nan 8.290 nan 0.000 0.393 59 G N 0.099 108.963 108.800 0.107 0.000 2.151 59 G HA2 -0.071 3.890 3.960 0.002 0.000 0.156 59 G HA3 -0.071 3.890 3.960 0.002 0.000 0.156 59 G C 0.207 175.167 174.900 0.100 0.000 1.017 59 G CA 0.022 45.184 45.100 0.103 0.000 0.686 59 G HN 1.008 nan 8.290 nan 0.000 0.503 60 L N 2.266 123.567 121.223 0.129 0.000 2.462 60 L HA 0.437 4.778 4.340 0.002 0.000 0.272 60 L C 1.438 178.328 176.870 0.034 0.000 1.166 60 L CA 0.812 55.692 54.840 0.066 0.000 0.880 60 L CB 0.698 42.865 42.059 0.181 0.000 1.142 60 L HN 0.460 nan 8.230 nan 0.000 0.473 61 T N -0.083 114.349 114.554 -0.203 0.000 2.945 61 T HA 0.669 5.020 4.350 0.002 0.000 0.286 61 T C -0.802 173.498 174.700 -0.666 0.000 1.025 61 T CA -0.670 61.305 62.100 -0.207 0.000 1.039 61 T CB 1.567 70.371 68.868 -0.107 0.000 1.068 61 T HN 0.268 nan 8.240 nan 0.000 0.497 62 Y N -0.726 119.398 120.300 -0.293 0.000 2.544 62 Y HA 0.621 5.172 4.550 0.001 0.000 0.342 62 Y C -1.166 174.422 175.900 -0.520 0.000 1.062 62 Y CA -1.347 56.610 58.100 -0.238 0.000 1.023 62 Y CB 1.803 40.201 38.460 -0.103 0.000 1.308 62 Y HN 0.727 nan 8.280 nan 0.000 0.457 63 Y N 0.219 120.612 120.300 0.154 0.000 2.576 63 Y HA 0.777 5.328 4.550 0.001 0.000 0.346 63 Y C 0.068 175.985 175.900 0.028 0.000 1.018 63 Y CA -1.540 56.609 58.100 0.082 0.000 1.050 63 Y CB 1.808 40.299 38.460 0.052 0.000 1.280 63 Y HN 0.739 nan 8.280 nan 0.000 0.474 64 A N 1.066 123.966 122.820 0.134 0.000 2.322 64 A HA 0.223 4.544 4.320 0.002 0.000 0.269 64 A C 0.699 178.299 177.584 0.026 0.000 1.094 64 A CA -0.338 51.718 52.037 0.032 0.000 0.807 64 A CB 0.180 19.162 19.000 -0.031 0.000 1.047 64 A HN 0.900 nan 8.150 nan 0.000 0.487 65 D N 1.210 121.612 120.400 0.003 0.000 2.087 65 D HA -0.189 4.452 4.640 0.002 0.000 0.192 65 D C 2.278 178.543 176.300 -0.059 0.000 0.993 65 D CA 2.296 56.289 54.000 -0.012 0.000 0.828 65 D CB -0.558 40.236 40.800 -0.010 0.000 0.968 65 D HN 0.723 nan 8.370 nan 0.000 0.448 66 S N 0.371 116.024 115.700 -0.079 0.000 2.484 66 S HA -0.156 4.315 4.470 0.002 0.000 0.250 66 S C 1.876 176.345 174.600 -0.218 0.000 0.995 66 S CA 1.493 59.622 58.200 -0.118 0.000 0.967 66 S CB -0.486 62.651 63.200 -0.105 0.000 0.752 66 S HN 0.289 nan 8.310 nan 0.000 0.517 67 V N -3.417 116.329 119.914 -0.279 0.000 3.502 67 V HA 0.446 4.567 4.120 0.002 0.000 0.288 67 V C 0.415 176.330 176.094 -0.299 0.000 1.461 67 V CA -0.537 61.453 62.300 -0.517 0.000 1.029 67 V CB -0.524 30.658 31.823 -1.069 0.000 0.843 67 V HN 0.293 nan 8.190 nan 0.000 0.438 68 K N 1.135 121.434 120.400 -0.167 0.000 2.485 68 K HA 0.409 4.730 4.320 0.002 0.000 0.277 68 K C 1.365 177.858 176.600 -0.179 0.000 0.990 68 K CA 1.407 57.582 56.287 -0.187 0.000 0.994 68 K CB 0.407 32.867 32.500 -0.067 0.000 0.906 68 K HN 0.735 nan 8.250 nan 0.000 0.488 69 G N 3.713 112.375 108.800 -0.230 0.000 2.420 69 G HA2 -0.313 3.648 3.960 0.002 0.000 0.221 69 G HA3 -0.313 3.648 3.960 0.002 0.000 0.221 69 G C 1.067 175.913 174.900 -0.088 0.000 1.117 69 G CA 0.368 45.387 45.100 -0.135 0.000 0.657 69 G HN 0.685 nan 8.290 nan 0.000 0.512 70 R N -0.636 119.841 120.500 -0.039 0.000 2.074 70 R HA 0.344 4.686 4.340 0.002 0.000 0.218 70 R C 0.645 177.078 176.300 0.220 0.000 1.137 70 R CA 0.561 56.722 56.100 0.101 0.000 0.998 70 R CB -0.104 30.308 30.300 0.187 0.000 0.895 70 R HN 0.271 nan 8.270 nan 0.000 0.442 71 F N 1.410 121.273 119.950 -0.145 0.000 2.429 71 F HA 0.205 4.733 4.527 0.002 0.000 0.348 71 F C 0.258 175.953 175.800 -0.175 0.000 1.109 71 F CA -0.222 57.718 58.000 -0.100 0.000 1.232 71 F CB 1.235 40.252 39.000 0.029 0.000 1.157 71 F HN -0.171 nan 8.300 nan 0.000 0.564 72 T N 5.052 119.681 114.554 0.126 0.000 2.985 72 T HA 0.388 4.739 4.350 0.002 0.000 0.315 72 T C -0.379 174.475 174.700 0.258 0.000 1.001 72 T CA -0.432 61.772 62.100 0.172 0.000 1.016 72 T CB 0.955 69.854 68.868 0.053 0.000 0.993 72 T HN 0.512 nan 8.240 nan 0.000 0.454 73 I N 3.373 124.218 120.570 0.459 0.000 2.499 73 I HA 0.719 4.890 4.170 0.002 0.000 0.296 73 I C 0.111 176.374 176.117 0.244 0.000 0.992 73 I CA 0.110 61.590 61.300 0.300 0.000 1.297 73 I CB 0.883 39.069 38.000 0.310 0.000 1.410 73 I HN 0.798 nan 8.210 nan 0.000 0.507 74 S N 6.549 122.382 115.700 0.222 0.000 2.752 74 S HA 0.742 5.213 4.470 0.002 0.000 0.284 74 S C -1.009 173.714 174.600 0.205 0.000 1.189 74 S CA -1.058 57.252 58.200 0.184 0.000 0.835 74 S CB 1.979 65.260 63.200 0.135 0.000 1.192 74 S HN 0.925 nan 8.310 nan 0.000 0.506 75 R N -0.309 120.297 120.500 0.176 0.000 2.680 75 R HA 0.691 5.032 4.340 0.002 0.000 0.269 75 R C -2.352 174.047 176.300 0.164 0.000 1.026 75 R CA -0.709 55.516 56.100 0.207 0.000 0.889 75 R CB 1.504 31.946 30.300 0.237 0.000 1.241 75 R HN 0.574 nan 8.270 nan 0.000 0.463 76 D N 1.157 121.654 120.400 0.162 0.000 2.346 76 D HA 0.201 4.842 4.640 0.002 0.000 0.255 76 D C -0.228 176.115 176.300 0.072 0.000 1.276 76 D CA -0.426 53.626 54.000 0.087 0.000 0.941 76 D CB 1.047 41.865 40.800 0.031 0.000 1.199 76 D HN 0.548 nan 8.370 nan 0.000 0.537 77 N N 1.451 120.246 118.700 0.159 0.000 2.272 77 N HA -0.157 4.584 4.740 0.002 0.000 0.185 77 N C 1.593 177.121 175.510 0.029 0.000 1.014 77 N CA 0.848 54.031 53.050 0.221 0.000 0.870 77 N CB 0.217 38.844 38.487 0.234 0.000 0.975 77 N HN 0.458 nan 8.380 nan 0.000 0.433 78 A N 1.609 124.430 122.820 0.002 0.000 1.873 78 A HA -0.093 4.228 4.320 0.002 0.000 0.215 78 A C 1.976 179.504 177.584 -0.093 0.000 1.186 78 A CA 1.253 53.272 52.037 -0.030 0.000 0.616 78 A CB -0.217 18.776 19.000 -0.013 0.000 0.823 78 A HN 0.228 nan 8.150 nan 0.000 0.442 79 K N -0.740 119.590 120.400 -0.117 0.000 2.444 79 K HA 0.069 4.391 4.320 0.002 0.000 0.193 79 K C -0.444 175.968 176.600 -0.313 0.000 1.024 79 K CA 0.254 56.446 56.287 -0.157 0.000 1.077 79 K CB 0.032 32.472 32.500 -0.100 0.000 0.833 79 K HN 0.456 nan 8.250 nan 0.000 0.517 80 N N 1.462 119.840 118.700 -0.536 0.000 2.714 80 N HA -0.133 4.608 4.740 0.002 0.000 0.253 80 N C -1.449 173.476 175.510 -0.976 0.000 1.024 80 N CA 1.153 53.405 53.050 -1.330 0.000 0.726 80 N CB -1.281 36.651 38.487 -0.925 0.000 0.908 80 N HN 0.112 nan 8.380 nan 0.000 0.542 81 T N -1.043 113.234 114.554 -0.460 0.000 2.900 81 T HA 0.681 5.032 4.350 0.002 0.000 0.295 81 T C -0.056 174.747 174.700 0.171 0.000 1.044 81 T CA -0.630 61.423 62.100 -0.078 0.000 0.995 81 T CB 2.431 71.276 68.868 -0.038 0.000 1.072 81 T HN -0.075 nan 8.240 nan 0.000 0.473 82 V N 2.179 122.240 119.914 0.246 0.000 2.667 82 V HA 0.779 4.900 4.120 0.002 0.000 0.308 82 V C -0.103 176.254 176.094 0.439 0.000 1.048 82 V CA -0.667 61.841 62.300 0.347 0.000 0.928 82 V CB 2.052 34.064 31.823 0.315 0.000 1.004 82 V HN 1.040 nan 8.190 nan 0.000 0.444 83 T N 4.578 119.374 114.554 0.403 0.000 2.916 83 T HA 0.583 4.934 4.350 0.002 0.000 0.298 83 T C -1.204 173.523 174.700 0.046 0.000 1.031 83 T CA -0.324 61.908 62.100 0.220 0.000 0.993 83 T CB 1.715 70.641 68.868 0.096 0.000 1.045 83 T HN 0.439 nan 8.240 nan 0.000 0.454 84 L N 3.549 124.547 121.223 -0.375 0.000 2.345 84 L HA 0.593 4.934 4.340 0.002 0.000 0.274 84 L C -0.541 176.042 176.870 -0.478 0.000 0.999 84 L CA -0.527 53.980 54.840 -0.556 0.000 0.849 84 L CB 1.505 42.803 42.059 -1.269 0.000 1.220 84 L HN 0.555 nan 8.230 nan 0.000 0.422 85 Q N 5.143 124.767 119.800 -0.293 0.000 2.322 85 Q HA 0.503 4.844 4.340 0.002 0.000 0.256 85 Q C -1.299 174.449 176.000 -0.420 0.000 0.960 85 Q CA 0.276 55.905 55.803 -0.290 0.000 0.934 85 Q CB 0.975 29.626 28.738 -0.145 0.000 1.200 85 Q HN 0.662 nan 8.270 nan 0.000 0.435 86 M N 4.629 123.879 119.600 -0.583 0.000 2.047 86 M HA 0.344 4.825 4.480 0.002 0.000 0.342 86 M C 0.208 176.317 176.300 -0.318 0.000 1.058 86 M CA -0.530 54.292 55.300 -0.797 0.000 0.991 86 M CB 1.129 33.038 32.600 -1.153 0.000 1.474 86 M HN 0.565 nan 8.290 nan 0.000 0.419 87 N N 1.404 120.034 118.700 -0.117 0.000 2.258 87 N HA -0.003 4.738 4.740 0.002 0.000 0.183 87 N C 0.335 175.846 175.510 0.001 0.000 1.029 87 N CA 0.916 53.937 53.050 -0.049 0.000 0.857 87 N CB 0.269 38.739 38.487 -0.027 0.000 1.008 87 N HN 0.552 nan 8.380 nan 0.000 0.433 88 N N 1.708 120.447 118.700 0.066 0.000 3.194 88 N HA 0.153 4.894 4.740 0.002 0.000 0.271 88 N C -0.933 174.632 175.510 0.092 0.000 1.308 88 N CA -0.115 52.968 53.050 0.055 0.000 1.042 88 N CB -0.002 38.510 38.487 0.042 0.000 1.310 88 N HN 0.113 nan 8.380 nan 0.000 0.502 89 L N 2.164 123.430 121.223 0.072 0.000 2.513 89 L HA 0.056 4.397 4.340 0.002 0.000 0.272 89 L C 0.656 177.570 176.870 0.073 0.000 1.187 89 L CA 0.550 55.448 54.840 0.095 0.000 0.895 89 L CB 0.308 42.384 42.059 0.028 0.000 1.147 89 L HN 0.125 nan 8.230 nan 0.000 0.483 90 K N 4.200 124.656 120.400 0.092 0.000 2.267 90 K HA 0.357 4.678 4.320 0.002 0.000 0.246 90 K C -1.881 174.760 176.600 0.069 0.000 0.954 90 K CA -1.745 54.578 56.287 0.061 0.000 0.824 90 K CB 1.641 34.170 32.500 0.048 0.000 1.167 90 K HN 0.097 nan 8.250 nan 0.000 0.431 91 P HA -0.238 nan 4.420 nan 0.000 0.218 91 P C 0.375 177.715 177.300 0.067 0.000 1.146 91 P CA 1.268 64.400 63.100 0.053 0.000 0.813 91 P CB 0.240 31.962 31.700 0.037 0.000 0.778 92 E N -0.650 119.586 120.200 0.061 0.000 2.333 92 E HA -0.158 4.193 4.350 0.002 0.000 0.198 92 E C 1.067 177.724 176.600 0.094 0.000 1.007 92 E CA 0.964 57.399 56.400 0.058 0.000 0.845 92 E CB -0.962 28.758 29.700 0.033 0.000 0.766 92 E HN 0.394 nan 8.360 nan 0.000 0.507 93 D N 1.108 121.595 120.400 0.146 0.000 2.289 93 D HA -0.028 4.613 4.640 0.002 0.000 0.207 93 D C 0.150 176.637 176.300 0.311 0.000 0.966 93 D CA 0.460 54.624 54.000 0.273 0.000 0.868 93 D CB -0.269 40.742 40.800 0.352 0.000 0.943 93 D HN 0.013 nan 8.370 nan 0.000 0.514 94 T N 1.644 116.313 114.554 0.193 0.000 2.778 94 T HA 0.356 4.707 4.350 0.002 0.000 0.282 94 T C 0.301 175.116 174.700 0.191 0.000 0.983 94 T CA 0.386 62.590 62.100 0.173 0.000 1.193 94 T CB 0.303 69.231 68.868 0.100 0.000 0.938 94 T HN 0.224 nan 8.240 nan 0.000 0.523 95 A N 3.676 126.653 122.820 0.262 0.000 2.361 95 A HA 0.607 4.928 4.320 0.002 0.000 0.297 95 A C -1.505 176.232 177.584 0.256 0.000 1.036 95 A CA -0.917 51.234 52.037 0.190 0.000 0.589 95 A CB 0.580 19.625 19.000 0.075 0.000 1.418 95 A HN 0.803 nan 8.150 nan 0.000 0.539 96 I N 0.671 121.316 120.570 0.126 0.000 2.339 96 I HA 0.653 4.824 4.170 0.002 0.000 0.290 96 I C -1.538 174.552 176.117 -0.044 0.000 0.994 96 I CA -0.654 60.674 61.300 0.046 0.000 1.191 96 I CB 0.616 38.549 38.000 -0.112 0.000 1.343 96 I HN 0.540 nan 8.210 nan 0.000 0.458 97 Y N 7.090 127.324 120.300 -0.111 0.000 2.327 97 Y HA 0.392 4.943 4.550 0.002 0.000 0.336 97 Y C -0.743 175.181 175.900 0.040 0.000 1.035 97 Y CA -0.292 57.867 58.100 0.099 0.000 1.165 97 Y CB 0.743 39.345 38.460 0.237 0.000 1.181 97 Y HN 0.391 nan 8.280 nan 0.000 0.494 98 Y N 1.491 122.084 120.300 0.489 0.000 2.360 98 Y HA 0.443 4.994 4.550 0.002 0.000 0.337 98 Y C 0.159 176.161 175.900 0.170 0.000 1.039 98 Y CA -1.002 57.322 58.100 0.372 0.000 1.109 98 Y CB 1.358 40.072 38.460 0.424 0.000 1.201 98 Y HN 0.652 nan 8.280 nan 0.000 0.458 99 c N 3.195 121.772 118.600 -0.038 0.000 2.350 99 c HA 0.936 5.507 4.570 0.002 0.000 0.348 99 c C -0.022 173.713 174.090 -0.593 0.000 1.260 99 c CA -0.217 55.694 56.329 -0.696 0.000 1.966 99 c CB -1.159 40.868 42.510 -0.805 0.000 2.380 99 c HN 0.910 nan 8.230 nan 0.000 0.535 100 A N 4.016 126.276 122.820 -0.933 0.000 2.498 100 A HA 0.994 5.316 4.320 0.002 0.000 0.298 100 A C -0.746 176.343 177.584 -0.825 0.000 1.075 100 A CA -0.008 51.237 52.037 -1.319 0.000 0.714 100 A CB 1.519 18.994 19.000 -2.541 0.000 1.299 100 A HN 2.162 nan 8.150 nan 0.000 0.407 101 A N -0.093 122.529 122.820 -0.331 0.000 2.572 101 A HA 0.844 5.165 4.320 0.002 0.000 0.295 101 A C -1.398 176.498 177.584 0.519 0.000 1.072 101 A CA -0.356 51.826 52.037 0.241 0.000 0.691 101 A CB 1.561 20.638 19.000 0.128 0.000 1.291 101 A HN 2.269 nan 8.150 nan 0.000 0.404 102 V N 1.206 121.412 119.914 0.488 0.000 2.969 102 V HA 0.654 4.775 4.120 0.002 0.000 0.304 102 V C -0.701 175.291 176.094 -0.169 0.000 1.192 102 V CA -0.683 61.738 62.300 0.201 0.000 0.962 102 V CB 2.002 33.832 31.823 0.011 0.000 1.045 102 V HN 1.029 nan 8.190 nan 0.000 0.428 103 R N 3.857 124.068 120.500 -0.481 0.000 2.419 103 R HA 0.652 4.993 4.340 0.002 0.000 0.305 103 R C 0.188 176.252 176.300 -0.392 0.000 1.242 103 R CA 0.911 56.477 56.100 -0.890 0.000 1.105 103 R CB 0.172 29.896 30.300 -0.959 0.000 1.116 103 R HN 1.168 nan 8.270 nan 0.000 0.523 104 G N 1.613 110.229 108.800 -0.306 0.000 2.450 104 G HA2 0.126 4.087 3.960 0.002 0.000 0.273 104 G HA3 0.126 4.087 3.960 0.002 0.000 0.273 104 G C -2.355 172.458 174.900 -0.144 0.000 1.221 104 G CA -0.442 44.551 45.100 -0.179 0.000 0.900 104 G HN 0.303 nan 8.290 nan 0.000 0.483 105 Y N -0.403 119.717 120.300 -0.300 0.000 2.597 105 Y HA 0.762 5.313 4.550 0.001 0.000 0.340 105 Y C -1.525 174.197 175.900 -0.295 0.000 1.097 105 Y CA -1.773 56.087 58.100 -0.399 0.000 1.037 105 Y CB 2.150 40.471 38.460 -0.232 0.000 1.305 105 Y HN 1.008 nan 8.280 nan 0.000 0.463 106 F N 1.270 120.717 119.950 -0.838 0.000 2.719 106 F HA 0.560 5.088 4.527 0.001 0.000 0.309 106 F C -1.026 174.269 175.800 -0.840 0.000 1.138 106 F CA -1.512 56.096 58.000 -0.654 0.000 0.943 106 F CB 1.216 39.933 39.000 -0.472 0.000 1.304 106 F HN 0.406 nan 8.300 nan 0.000 0.445 107 M N 0.647 120.090 119.600 -0.261 0.000 2.306 107 M HA 0.367 4.848 4.480 0.002 0.000 0.292 107 M C -0.728 175.277 176.300 -0.493 0.000 1.018 107 M CA -0.022 55.125 55.300 -0.254 0.000 1.007 107 M CB 0.531 33.112 32.600 -0.031 0.000 1.510 107 M HN 0.656 nan 8.290 nan 0.000 0.537 108 R N 0.257 120.351 120.500 -0.677 0.000 2.888 108 R HA 0.521 4.862 4.340 0.002 0.000 0.264 108 R C -0.875 174.939 176.300 -0.810 0.000 1.045 108 R CA -0.831 54.898 56.100 -0.617 0.000 0.962 108 R CB 0.813 30.958 30.300 -0.257 0.000 1.210 108 R HN -0.032 nan 8.270 nan 0.000 0.479 109 L N 3.401 124.359 121.223 -0.441 0.000 2.534 109 L HA 0.244 4.585 4.340 0.002 0.000 0.271 109 L C -2.062 174.565 176.870 -0.404 0.000 1.178 109 L CA -0.966 53.668 54.840 -0.343 0.000 0.907 109 L CB 0.095 42.092 42.059 -0.103 0.000 1.164 109 L HN 0.524 nan 8.230 nan 0.000 0.482 110 P HA 0.326 nan 4.420 nan 0.000 0.307 110 P C -0.991 176.306 177.300 -0.006 0.000 1.306 110 P CA -0.424 62.447 63.100 -0.382 0.000 0.742 110 P CB 0.644 31.919 31.700 -0.707 0.000 1.349 111 S N -2.734 113.089 115.700 0.204 0.000 2.704 111 S HA 0.335 4.806 4.470 0.002 0.000 0.296 111 S C 1.106 176.053 174.600 0.579 0.000 1.138 111 S CA 0.079 58.530 58.200 0.417 0.000 0.875 111 S CB 0.731 64.136 63.200 0.342 0.000 1.151 111 S HN 0.416 nan 8.310 nan 0.000 0.500 112 S N 0.262 116.194 115.700 0.386 0.000 2.402 112 S HA -0.256 4.215 4.470 0.002 0.000 0.233 112 S C 1.477 176.143 174.600 0.109 0.000 1.030 112 S CA 1.466 59.723 58.200 0.095 0.000 1.003 112 S CB -1.254 61.808 63.200 -0.231 0.000 0.813 112 S HN 0.788 nan 8.310 nan 0.000 0.477 113 H N 2.118 121.295 119.070 0.179 0.000 2.422 113 H HA 0.014 4.571 4.556 0.002 0.000 0.298 113 H C 1.938 177.298 175.328 0.054 0.000 1.098 113 H CA 1.391 57.495 56.048 0.092 0.000 1.315 113 H CB -0.508 29.279 29.762 0.043 0.000 1.382 113 H HN 0.515 nan 8.280 nan 0.000 0.523 114 N N 0.399 119.163 118.700 0.106 0.000 2.270 114 N HA -0.070 4.672 4.740 0.002 0.000 0.181 114 N C 0.126 175.467 175.510 -0.281 0.000 1.016 114 N CA 0.492 53.441 53.050 -0.168 0.000 0.870 114 N CB 0.084 38.297 38.487 -0.457 0.000 0.979 114 N HN 0.093 nan 8.380 nan 0.000 0.431 115 F N 0.066 120.036 119.950 0.034 0.000 2.399 115 F HA 0.373 4.902 4.527 0.002 0.000 0.328 115 F C 1.777 177.571 175.800 -0.009 0.000 1.084 115 F CA -0.830 57.129 58.000 -0.068 0.000 1.053 115 F CB 1.437 40.193 39.000 -0.407 0.000 1.209 115 F HN -0.280 nan 8.300 nan 0.000 0.502 116 R N 0.431 121.030 120.500 0.164 0.000 2.121 116 R HA 0.163 4.504 4.340 0.002 0.000 0.206 116 R C -0.563 175.685 176.300 -0.086 0.000 1.094 116 R CA 0.412 56.519 56.100 0.011 0.000 1.055 116 R CB -0.004 30.221 30.300 -0.124 0.000 0.964 116 R HN 0.560 nan 8.270 nan 0.000 0.473 117 Y N -0.700 119.614 120.300 0.023 0.000 2.310 117 Y HA 0.321 4.872 4.550 0.001 0.000 0.326 117 Y C -0.649 175.069 175.900 -0.302 0.000 1.151 117 Y CA -0.697 57.404 58.100 0.001 0.000 1.195 117 Y CB 0.713 39.193 38.460 0.034 0.000 1.210 117 Y HN 0.047 nan 8.280 nan 0.000 0.483 118 W N -0.018 121.333 121.300 0.085 0.000 2.975 118 W HA 0.697 5.358 4.660 0.002 0.000 0.342 118 W C 0.165 176.702 176.519 0.030 0.000 1.168 118 W CA -1.156 56.182 57.345 -0.011 0.000 1.141 118 W CB 1.486 30.893 29.460 -0.089 0.000 1.445 118 W HN 0.699 nan 8.180 nan 0.000 0.560 119 G N 0.156 109.132 108.800 0.292 0.000 2.531 119 G HA2 0.313 4.274 3.960 0.002 0.000 0.313 119 G HA3 0.313 4.274 3.960 0.002 0.000 0.313 119 G C -0.028 175.064 174.900 0.320 0.000 1.238 119 G CA -0.418 44.811 45.100 0.216 0.000 0.994 119 G HN 0.401 nan 8.290 nan 0.000 0.493 120 Q N -0.413 119.528 119.800 0.237 0.000 2.360 120 Q HA 0.234 4.575 4.340 0.002 0.000 0.202 120 Q C 1.081 177.227 176.000 0.244 0.000 0.915 120 Q CA 0.628 56.575 55.803 0.239 0.000 0.943 120 Q CB 0.517 29.340 28.738 0.143 0.000 1.064 120 Q HN 1.159 nan 8.270 nan 0.000 0.511 121 G N 0.738 109.633 108.800 0.160 0.000 2.692 121 G HA2 -0.154 3.807 3.960 0.002 0.000 0.686 121 G HA3 -0.154 3.807 3.960 0.002 0.000 0.686 121 G C -0.702 174.137 174.900 -0.101 0.000 1.243 121 G CA -0.511 44.417 45.100 -0.287 0.000 0.782 121 G HN 0.062 nan 8.290 nan 0.000 0.625 122 T N 1.473 115.974 114.554 -0.088 0.000 2.881 122 T HA 0.540 4.891 4.350 0.002 0.000 0.290 122 T C -0.086 174.627 174.700 0.022 0.000 1.000 122 T CA -0.431 61.677 62.100 0.014 0.000 0.978 122 T CB 1.812 70.726 68.868 0.077 0.000 0.997 122 T HN 0.854 nan 8.240 nan 0.000 0.443 123 Q N 2.513 122.321 119.800 0.014 0.000 2.295 123 Q HA 0.492 4.833 4.340 0.002 0.000 0.259 123 Q C -1.295 174.713 176.000 0.014 0.000 0.976 123 Q CA -0.160 55.662 55.803 0.031 0.000 0.923 123 Q CB 0.505 29.255 28.738 0.021 0.000 1.185 123 Q HN 0.467 nan 8.270 nan 0.000 0.410 124 V N 4.607 124.548 119.914 0.046 0.000 2.443 124 V HA 0.488 4.609 4.120 0.002 0.000 0.293 124 V C -0.621 175.494 176.094 0.035 0.000 1.021 124 V CA -0.645 61.637 62.300 -0.030 0.000 0.848 124 V CB 2.045 33.750 31.823 -0.197 0.000 0.998 124 V HN 0.858 nan 8.190 nan 0.000 0.424 125 T N 4.647 119.204 114.554 0.006 0.000 2.809 125 T HA 0.589 4.940 4.350 0.002 0.000 0.284 125 T C -0.473 174.234 174.700 0.012 0.000 0.992 125 T CA -0.368 61.746 62.100 0.025 0.000 0.957 125 T CB 1.566 70.445 68.868 0.019 0.000 0.942 125 T HN 0.319 nan 8.240 nan 0.000 0.439 126 V N 3.903 123.835 119.914 0.030 0.000 2.448 126 V HA 0.719 4.840 4.120 0.002 0.000 0.295 126 V C 0.061 176.169 176.094 0.024 0.000 1.025 126 V CA -0.792 61.521 62.300 0.023 0.000 0.859 126 V CB 1.635 33.481 31.823 0.038 0.000 0.988 126 V HN 1.041 nan 8.190 nan 0.000 0.431 127 S N 2.493 118.201 115.700 0.015 0.000 2.599 127 S HA 0.696 5.167 4.470 0.002 0.000 0.294 127 S C -0.216 174.391 174.600 0.011 0.000 1.094 127 S CA -0.655 57.554 58.200 0.014 0.000 0.931 127 S CB 1.825 65.031 63.200 0.010 0.000 1.093 127 S HN 0.704 nan 8.310 nan 0.000 0.488 128 S N 0.420 116.126 115.700 0.011 0.000 2.596 128 S HA 0.755 5.226 4.470 0.002 0.000 0.260 128 S C 0.323 174.926 174.600 0.005 0.000 1.336 128 S CA 0.515 58.720 58.200 0.009 0.000 0.993 128 S CB 0.129 63.335 63.200 0.009 0.000 0.923 128 S HN 1.579 nan 8.310 nan 0.000 0.567 129 R N 0.000 120.502 120.500 0.004 0.000 2.786 129 R HA 0.000 4.341 4.340 0.002 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535