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 1i3v_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGDSLKL ScEASGDSIG TYVIGWFRQA PGKERIYLAT DATA SEQUENCE IGRNLVGPSD FYTRYADSVK GRFAVSRDNA KNTVNLQMNS LKPEDTAVYY DATA SEQUENCE cAAKTTTWGG NDPNNWNYWG QGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.760 176.000 -0.399 0.000 1.003 1 Q CA 0.000 55.660 55.803 -0.238 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 2 V N 0.965 120.385 119.914 -0.824 0.000 3.012 2 V HA 0.487 4.609 4.120 0.002 0.000 0.307 2 V C -1.111 174.723 176.094 -0.433 0.000 1.166 2 V CA -0.945 61.012 62.300 -0.570 0.000 0.974 2 V CB 2.013 33.380 31.823 -0.759 0.000 1.040 2 V HN 0.073 nan 8.190 nan 0.000 0.428 3 Q N 2.847 122.507 119.800 -0.233 0.000 2.312 3 Q HA 0.783 5.124 4.340 0.002 0.000 0.263 3 Q C -1.490 174.440 176.000 -0.116 0.000 0.995 3 Q CA -0.630 55.099 55.803 -0.123 0.000 0.853 3 Q CB 2.931 31.631 28.738 -0.062 0.000 1.300 3 Q HN 0.628 nan 8.270 nan 0.000 0.448 4 L N 1.876 123.054 121.223 -0.075 0.000 2.362 4 L HA 0.552 4.893 4.340 0.002 0.000 0.271 4 L C -0.688 176.166 176.870 -0.027 0.000 1.002 4 L CA -0.890 53.903 54.840 -0.078 0.000 0.818 4 L CB 1.997 43.989 42.059 -0.112 0.000 1.298 4 L HN 0.497 nan 8.230 nan 0.000 0.420 5 Q N 1.865 121.649 119.800 -0.027 0.000 2.263 5 Q HA 0.381 4.722 4.340 0.002 0.000 0.266 5 Q C -1.470 174.538 176.000 0.013 0.000 1.002 5 Q CA -0.496 55.309 55.803 0.002 0.000 0.790 5 Q CB 1.996 30.737 28.738 0.004 0.000 1.272 5 Q HN 0.492 nan 8.270 nan 0.000 0.435 6 E N 0.970 121.190 120.200 0.033 0.000 2.319 6 E HA 0.771 5.122 4.350 0.002 0.000 0.268 6 E C -0.801 175.840 176.600 0.067 0.000 1.050 6 E CA -0.286 56.166 56.400 0.087 0.000 0.878 6 E CB 1.494 31.273 29.700 0.133 0.000 1.066 6 E HN 0.630 nan 8.360 nan 0.000 0.406 7 S N -0.557 115.190 115.700 0.079 0.000 2.588 7 S HA 0.710 5.181 4.470 0.002 0.000 0.269 7 S C 0.467 175.073 174.600 0.009 0.000 1.157 7 S CA -0.452 57.767 58.200 0.031 0.000 0.824 7 S CB 1.546 64.758 63.200 0.020 0.000 1.126 7 S HN 1.003 nan 8.310 nan 0.000 0.464 8 G N -0.272 108.514 108.800 -0.023 0.000 2.184 8 G HA2 0.077 4.038 3.960 0.002 0.000 0.206 8 G HA3 0.077 4.038 3.960 0.002 0.000 0.206 8 G C 0.652 175.500 174.900 -0.087 0.000 0.995 8 G CA 0.054 45.117 45.100 -0.061 0.000 0.651 8 G HN 1.565 nan 8.290 nan 0.000 0.511 9 G N -0.232 108.528 108.800 -0.065 0.000 2.636 9 G HA2 0.732 4.693 3.960 0.002 0.000 0.246 9 G HA3 0.732 4.693 3.960 0.002 0.000 0.246 9 G C 0.589 175.452 174.900 -0.062 0.000 1.216 9 G CA 0.897 45.952 45.100 -0.076 0.000 0.854 9 G HN 1.704 nan 8.290 nan 0.000 0.572 10 G N -1.120 107.644 108.800 -0.061 0.000 2.324 10 G HA2 0.461 4.423 3.960 0.002 0.000 0.293 10 G HA3 0.461 4.423 3.960 0.002 0.000 0.293 10 G C -1.770 173.105 174.900 -0.041 0.000 1.297 10 G CA -0.717 44.357 45.100 -0.044 0.000 0.853 10 G HN 1.107 nan 8.290 nan 0.000 0.535 11 L N 1.089 122.293 121.223 -0.031 0.000 2.276 11 L HA 0.768 5.109 4.340 0.002 0.000 0.286 11 L C 0.449 177.300 176.870 -0.033 0.000 1.061 11 L CA -0.439 54.386 54.840 -0.024 0.000 0.807 11 L CB 1.099 43.150 42.059 -0.014 0.000 1.177 11 L HN 1.189 nan 8.230 nan 0.000 0.429 12 V N 1.950 121.843 119.914 -0.034 0.000 3.141 12 V HA 0.621 4.742 4.120 0.002 0.000 0.312 12 V C -0.631 175.448 176.094 -0.025 0.000 1.157 12 V CA -0.918 61.360 62.300 -0.038 0.000 1.041 12 V CB 1.560 33.348 31.823 -0.058 0.000 1.071 12 V HN 0.877 nan 8.190 nan 0.000 0.441 13 Q N 1.080 120.866 119.800 -0.024 0.000 2.205 13 Q HA 0.734 5.075 4.340 0.002 0.000 0.249 13 Q C 0.163 176.155 176.000 -0.013 0.000 0.948 13 Q CA -0.372 55.422 55.803 -0.015 0.000 0.895 13 Q CB 1.802 30.531 28.738 -0.014 0.000 1.249 13 Q HN 1.351 nan 8.270 nan 0.000 0.458 14 A N 0.992 123.809 122.820 -0.005 0.000 2.540 14 A HA 0.421 4.742 4.320 0.002 0.000 0.239 14 A C 1.010 178.590 177.584 -0.006 0.000 1.061 14 A CA 0.873 52.909 52.037 -0.001 0.000 0.758 14 A CB -0.596 18.407 19.000 0.005 0.000 0.991 14 A HN 1.168 nan 8.150 nan 0.000 0.502 15 G N 1.914 110.711 108.800 -0.006 0.000 2.308 15 G HA2 -0.200 3.761 3.960 0.002 0.000 0.221 15 G HA3 -0.200 3.761 3.960 0.002 0.000 0.221 15 G C 0.159 175.046 174.900 -0.021 0.000 1.032 15 G CA 0.358 45.452 45.100 -0.011 0.000 0.623 15 G HN 0.800 nan 8.290 nan 0.000 0.506 16 D N 0.911 121.294 120.400 -0.029 0.000 2.369 16 D HA 0.595 5.236 4.640 0.002 0.000 0.241 16 D C 0.531 176.794 176.300 -0.062 0.000 1.271 16 D CA 0.717 54.691 54.000 -0.044 0.000 0.942 16 D CB 0.933 41.704 40.800 -0.048 0.000 1.129 16 D HN 0.249 nan 8.370 nan 0.000 0.476 17 S N -0.593 115.058 115.700 -0.082 0.000 2.600 17 S HA 0.697 5.169 4.470 0.002 0.000 0.300 17 S C -0.986 173.524 174.600 -0.149 0.000 1.087 17 S CA -0.624 57.505 58.200 -0.119 0.000 0.965 17 S CB 1.799 64.936 63.200 -0.105 0.000 1.089 17 S HN 0.280 nan 8.310 nan 0.000 0.496 18 L N 1.958 123.050 121.223 -0.218 0.000 2.466 18 L HA 0.607 4.949 4.340 0.002 0.000 0.258 18 L C -1.257 175.439 176.870 -0.290 0.000 0.973 18 L CA -0.390 54.310 54.840 -0.234 0.000 0.826 18 L CB 1.969 43.869 42.059 -0.264 0.000 1.372 18 L HN 0.652 nan 8.230 nan 0.000 0.409 19 K N 4.200 124.457 120.400 -0.239 0.000 2.394 19 K HA 0.676 4.997 4.320 0.002 0.000 0.260 19 K C -1.626 174.832 176.600 -0.236 0.000 0.967 19 K CA -0.490 55.651 56.287 -0.244 0.000 0.855 19 K CB 0.894 33.300 32.500 -0.157 0.000 1.101 19 K HN 0.659 nan 8.250 nan 0.000 0.433 20 L N 2.118 123.146 121.223 -0.325 0.000 2.344 20 L HA 0.484 4.825 4.340 0.002 0.000 0.272 20 L C -0.204 176.631 176.870 -0.058 0.000 1.035 20 L CA -0.907 53.796 54.840 -0.228 0.000 0.807 20 L CB 1.983 43.814 42.059 -0.380 0.000 1.237 20 L HN 0.603 nan 8.230 nan 0.000 0.442 21 S N 0.276 116.044 115.700 0.114 0.000 2.500 21 S HA 0.360 4.831 4.470 0.002 0.000 0.301 21 S C -1.022 173.756 174.600 0.297 0.000 1.092 21 S CA -0.558 57.759 58.200 0.196 0.000 1.030 21 S CB 1.857 65.109 63.200 0.086 0.000 1.031 21 S HN 0.692 nan 8.310 nan 0.000 0.483 22 c N 3.977 122.742 118.600 0.274 0.000 2.294 22 c HA 0.523 5.095 4.570 0.002 0.000 0.319 22 c C -0.373 173.726 174.090 0.015 0.000 1.164 22 c CA -0.502 55.865 56.329 0.062 0.000 1.497 22 c CB -1.365 41.027 42.510 -0.197 0.000 2.061 22 c HN 0.930 nan 8.230 nan 0.000 0.438 23 E N 3.899 124.101 120.200 0.003 0.000 2.175 23 E HA 0.623 4.974 4.350 0.002 0.000 0.278 23 E C -0.157 176.416 176.600 -0.044 0.000 0.969 23 E CA -0.248 56.145 56.400 -0.011 0.000 0.796 23 E CB 1.813 31.514 29.700 0.002 0.000 1.104 23 E HN 0.837 nan 8.360 nan 0.000 0.395 24 A N 2.396 125.183 122.820 -0.055 0.000 2.282 24 A HA 0.715 5.037 4.320 0.002 0.000 0.319 24 A C -0.369 177.180 177.584 -0.059 0.000 1.121 24 A CA -0.464 51.523 52.037 -0.084 0.000 0.836 24 A CB 1.284 20.219 19.000 -0.108 0.000 1.146 24 A HN 0.479 nan 8.150 nan 0.000 0.494 25 S N -1.441 114.215 115.700 -0.072 0.000 2.541 25 S HA 0.662 5.133 4.470 0.002 0.000 0.271 25 S C 0.635 175.195 174.600 -0.066 0.000 1.133 25 S CA 0.305 58.475 58.200 -0.051 0.000 0.876 25 S CB 1.739 64.916 63.200 -0.039 0.000 1.105 25 S HN 2.383 nan 8.310 nan 0.000 0.470 26 G N 1.511 110.285 108.800 -0.043 0.000 2.268 26 G HA2 -0.163 3.799 3.960 0.002 0.000 0.240 26 G HA3 -0.163 3.799 3.960 0.002 0.000 0.240 26 G C -0.258 174.624 174.900 -0.030 0.000 1.010 26 G CA 0.617 45.691 45.100 -0.044 0.000 0.618 26 G HN 0.770 nan 8.290 nan 0.000 0.516 27 D N -1.176 119.211 120.400 -0.022 0.000 2.725 27 D HA 0.538 5.180 4.640 0.002 0.000 0.292 27 D C -0.489 175.839 176.300 0.046 0.000 1.288 27 D CA 0.508 54.526 54.000 0.030 0.000 0.784 27 D CB 0.895 41.747 40.800 0.087 0.000 1.308 27 D HN 0.389 nan 8.370 nan 0.000 0.429 28 S N 0.506 116.258 115.700 0.087 0.000 2.537 28 S HA 0.325 4.796 4.470 0.002 0.000 0.275 28 S C 1.280 175.982 174.600 0.170 0.000 1.272 28 S CA -0.533 57.715 58.200 0.081 0.000 1.050 28 S CB 0.516 63.748 63.200 0.054 0.000 0.961 28 S HN 0.446 nan 8.310 nan 0.000 0.496 29 I N 4.465 125.100 120.570 0.108 0.000 3.291 29 I HA 0.118 4.289 4.170 0.002 0.000 0.279 29 I C 1.972 178.173 176.117 0.139 0.000 1.294 29 I CA 0.717 62.102 61.300 0.142 0.000 1.428 29 I CB -0.455 37.553 38.000 0.013 0.000 1.070 29 I HN 0.896 nan 8.210 nan 0.000 0.478 30 G N -0.016 108.826 108.800 0.070 0.000 2.470 30 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 30 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 30 G C 1.333 176.233 174.900 0.000 0.000 1.121 30 G CA 1.236 46.344 45.100 0.014 0.000 0.766 30 G HN 0.493 nan 8.290 nan 0.000 0.553 31 T N -2.956 111.574 114.554 -0.040 0.000 3.176 31 T HA 0.435 4.786 4.350 0.002 0.000 0.263 31 T C -0.146 174.375 174.700 -0.300 0.000 1.021 31 T CA -0.560 61.432 62.100 -0.180 0.000 0.905 31 T CB -0.173 68.530 68.868 -0.275 0.000 1.057 31 T HN 0.140 nan 8.240 nan 0.000 0.558 32 Y N 0.312 120.607 120.300 -0.007 0.000 2.468 32 Y HA 0.603 5.154 4.550 0.002 0.000 0.342 32 Y C 0.014 175.925 175.900 0.018 0.000 1.021 32 Y CA -1.528 56.578 58.100 0.011 0.000 1.079 32 Y CB 1.643 40.114 38.460 0.018 0.000 1.226 32 Y HN -0.137 nan 8.280 nan 0.000 0.460 33 V N 5.020 125.057 119.914 0.205 0.000 2.530 33 V HA 0.199 4.321 4.120 0.002 0.000 0.282 33 V C -0.114 176.153 176.094 0.287 0.000 1.048 33 V CA -0.374 62.033 62.300 0.180 0.000 0.997 33 V CB 0.605 32.486 31.823 0.096 0.000 0.987 33 V HN 0.467 nan 8.190 nan 0.000 0.477 34 I N 4.050 124.766 120.570 0.243 0.000 2.404 34 I HA 0.642 4.813 4.170 0.002 0.000 0.293 34 I C 0.564 176.773 176.117 0.153 0.000 0.992 34 I CA 0.007 61.398 61.300 0.152 0.000 1.149 34 I CB 1.491 39.481 38.000 -0.017 0.000 1.315 34 I HN 0.703 nan 8.210 nan 0.000 0.446 35 G N 4.609 113.360 108.800 -0.082 0.000 2.519 35 G HA2 0.601 4.562 3.960 0.002 0.000 0.307 35 G HA3 0.601 4.562 3.960 0.002 0.000 0.307 35 G C -2.235 172.374 174.900 -0.484 0.000 1.266 35 G CA -0.438 44.483 45.100 -0.299 0.000 0.970 35 G HN 0.491 nan 8.290 nan 0.000 0.481 36 W N 0.218 121.303 121.300 -0.358 0.000 2.632 36 W HA 0.729 5.390 4.660 0.002 0.000 0.328 36 W C -1.004 175.230 176.519 -0.474 0.000 1.044 36 W CA -0.481 56.751 57.345 -0.188 0.000 1.225 36 W CB 2.144 31.562 29.460 -0.070 0.000 1.396 36 W HN 0.309 nan 8.180 nan 0.000 0.499 37 F N 1.677 121.779 119.950 0.254 0.000 2.650 37 F HA 0.692 5.220 4.527 0.002 0.000 0.320 37 F C 0.016 175.937 175.800 0.200 0.000 1.091 37 F CA -1.522 56.589 58.000 0.185 0.000 0.962 37 F CB 2.013 41.132 39.000 0.199 0.000 1.363 37 F HN 0.257 nan 8.300 nan 0.000 0.482 38 R N 0.878 121.506 120.500 0.214 0.000 2.680 38 R HA 0.657 4.999 4.340 0.002 0.000 0.269 38 R C -2.047 174.282 176.300 0.048 0.000 1.026 38 R CA -1.017 55.039 56.100 -0.073 0.000 0.889 38 R CB 2.419 32.254 30.300 -0.775 0.000 1.241 38 R HN 0.722 nan 8.270 nan 0.000 0.463 39 Q N 2.081 121.921 119.800 0.067 0.000 2.275 39 Q HA 0.547 4.888 4.340 0.002 0.000 0.266 39 Q C -1.480 174.550 176.000 0.051 0.000 1.002 39 Q CA -0.611 55.238 55.803 0.078 0.000 0.761 39 Q CB 2.319 31.129 28.738 0.120 0.000 1.255 39 Q HN 0.837 nan 8.270 nan 0.000 0.446 40 A N 5.177 128.015 122.820 0.030 0.000 2.371 40 A HA 0.417 4.739 4.320 0.002 0.000 0.257 40 A C -1.772 175.836 177.584 0.040 0.000 1.089 40 A CA -1.131 50.927 52.037 0.036 0.000 0.794 40 A CB -0.013 19.006 19.000 0.031 0.000 1.029 40 A HN 0.797 nan 8.150 nan 0.000 0.488 41 P HA -0.268 nan 4.420 nan 0.000 0.227 41 P C 1.066 178.382 177.300 0.027 0.000 1.106 41 P CA 2.750 65.872 63.100 0.036 0.000 0.998 41 P CB 0.142 31.862 31.700 0.032 0.000 0.769 42 G N -2.532 106.281 108.800 0.022 0.000 3.899 42 G HA2 0.193 4.154 3.960 0.002 0.000 0.293 42 G HA3 0.193 4.154 3.960 0.002 0.000 0.293 42 G C 0.079 174.987 174.900 0.013 0.000 1.054 42 G CA -0.197 44.912 45.100 0.015 0.000 0.846 42 G HN 0.219 nan 8.290 nan 0.000 0.525 43 K N 0.447 120.857 120.400 0.016 0.000 2.316 43 K HA 0.424 4.745 4.320 0.002 0.000 0.234 43 K C -0.047 176.560 176.600 0.012 0.000 1.054 43 K CA -0.820 55.477 56.287 0.016 0.000 0.879 43 K CB 1.491 34.004 32.500 0.021 0.000 1.252 43 K HN 0.292 nan 8.250 nan 0.000 0.471 44 E N 1.214 121.423 120.200 0.016 0.000 2.408 44 E HA 0.043 4.394 4.350 0.002 0.000 0.259 44 E C -0.372 176.245 176.600 0.028 0.000 1.110 44 E CA -0.431 55.977 56.400 0.014 0.000 0.929 44 E CB 0.730 30.447 29.700 0.029 0.000 0.971 44 E HN 0.300 nan 8.360 nan 0.000 0.438 45 R N 2.298 122.806 120.500 0.013 0.000 2.267 45 R HA 0.227 4.568 4.340 0.002 0.000 0.319 45 R C -0.264 176.134 176.300 0.164 0.000 1.067 45 R CA -0.235 55.892 56.100 0.044 0.000 0.936 45 R CB 0.060 30.305 30.300 -0.092 0.000 1.006 45 R HN 0.652 nan 8.270 nan 0.000 0.452 46 I N 1.601 122.296 120.570 0.210 0.000 2.603 46 I HA 0.386 4.557 4.170 0.002 0.000 0.300 46 I C -0.867 175.418 176.117 0.281 0.000 1.017 46 I CA -1.323 60.123 61.300 0.242 0.000 1.098 46 I CB 1.427 39.503 38.000 0.127 0.000 1.279 46 I HN 0.577 nan 8.210 nan 0.000 0.437 47 Y N 5.225 125.570 120.300 0.074 0.000 2.411 47 Y HA 0.419 4.970 4.550 0.002 0.000 0.333 47 Y C -0.179 175.587 175.900 -0.224 0.000 1.186 47 Y CA -0.008 57.883 58.100 -0.349 0.000 1.381 47 Y CB 1.095 39.440 38.460 -0.191 0.000 1.273 47 Y HN 0.683 nan 8.280 nan 0.000 0.546 48 L N 4.310 124.895 121.223 -1.063 0.000 2.586 48 L HA 0.580 4.922 4.340 0.002 0.000 0.204 48 L C 0.263 176.583 176.870 -0.916 0.000 1.053 48 L CA 0.266 54.685 54.840 -0.701 0.000 0.856 48 L CB 0.092 42.053 42.059 -0.162 0.000 1.192 48 L HN 0.736 nan 8.230 nan 0.000 0.484 49 A N -0.673 121.579 122.820 -0.946 0.000 2.601 49 A HA 0.602 4.923 4.320 0.002 0.000 0.291 49 A C -1.040 176.449 177.584 -0.159 0.000 1.075 49 A CA -0.099 51.635 52.037 -0.506 0.000 0.671 49 A CB 1.623 20.519 19.000 -0.174 0.000 1.277 49 A HN -0.036 nan 8.150 nan 0.000 0.417 50 T N -0.314 114.235 114.554 -0.009 0.000 2.909 50 T HA 0.684 5.035 4.350 0.002 0.000 0.299 50 T C -1.296 173.439 174.700 0.057 0.000 1.073 50 T CA -0.407 61.800 62.100 0.178 0.000 0.999 50 T CB 1.053 70.170 68.868 0.415 0.000 1.098 50 T HN 1.328 nan 8.240 nan 0.000 0.477 51 I N 3.485 124.139 120.570 0.139 0.000 2.439 51 I HA 0.662 4.833 4.170 0.002 0.000 0.285 51 I C 0.741 176.970 176.117 0.187 0.000 1.021 51 I CA -0.561 60.807 61.300 0.114 0.000 1.091 51 I CB 1.046 39.098 38.000 0.087 0.000 1.242 51 I HN 0.926 nan 8.210 nan 0.000 0.439 52 G N 5.918 114.906 108.800 0.313 0.000 2.631 52 G HA2 0.144 4.105 3.960 0.002 0.000 0.271 52 G HA3 0.144 4.105 3.960 0.002 0.000 0.271 52 G C 0.598 175.613 174.900 0.191 0.000 1.302 52 G CA -0.495 44.786 45.100 0.301 0.000 1.002 52 G HN 0.826 nan 8.290 nan 0.000 0.519 53 R N -1.088 119.508 120.500 0.161 0.000 2.334 53 R HA 0.189 4.531 4.340 0.002 0.000 0.212 53 R C -0.316 176.176 176.300 0.321 0.000 0.897 53 R CA -0.374 55.802 56.100 0.126 0.000 1.056 53 R CB 0.109 30.443 30.300 0.057 0.000 1.046 53 R HN 0.252 nan 8.270 nan 0.000 0.513 54 N N 1.123 120.018 118.700 0.325 0.000 2.443 54 N HA 0.219 4.961 4.740 0.002 0.000 0.295 54 N C -1.008 174.650 175.510 0.247 0.000 1.076 54 N CA -0.670 52.539 53.050 0.264 0.000 0.919 54 N CB 1.359 39.912 38.487 0.110 0.000 1.176 54 N HN -0.063 nan 8.380 nan 0.000 0.487 55 L N 1.628 122.860 121.223 0.015 0.000 2.410 55 L HA 0.094 4.435 4.340 0.002 0.000 0.273 55 L C 1.347 178.173 176.870 -0.073 0.000 1.152 55 L CA 0.371 55.068 54.840 -0.238 0.000 0.855 55 L CB 1.017 42.902 42.059 -0.290 0.000 1.129 55 L HN 0.392 nan 8.230 nan 0.000 0.463 56 V N 3.494 123.375 119.914 -0.056 0.000 3.307 56 V HA 0.480 4.602 4.120 0.002 0.000 0.253 56 V C 0.784 176.862 176.094 -0.027 0.000 1.149 56 V CA 1.119 63.425 62.300 0.009 0.000 1.112 56 V CB 0.777 32.644 31.823 0.074 0.000 0.777 56 V HN 0.836 nan 8.190 nan 0.000 0.464 57 G N -1.360 107.395 108.800 -0.075 0.000 2.721 57 G HA2 0.454 4.415 3.960 0.002 0.000 0.296 57 G HA3 0.454 4.415 3.960 0.002 0.000 0.296 57 G C -2.440 172.390 174.900 -0.116 0.000 1.383 57 G CA -0.162 44.896 45.100 -0.069 0.000 0.788 57 G HN -0.008 nan 8.290 nan 0.000 0.500 58 P HA -0.063 nan 4.420 nan 0.000 0.216 58 P C 1.378 178.601 177.300 -0.127 0.000 1.153 58 P CA 2.010 65.054 63.100 -0.092 0.000 0.858 58 P CB 0.406 32.075 31.700 -0.053 0.000 0.789 59 S N -2.107 113.527 115.700 -0.111 0.000 2.749 59 S HA 0.153 4.624 4.470 0.002 0.000 0.246 59 S C -0.491 174.042 174.600 -0.112 0.000 1.023 59 S CA -0.397 57.741 58.200 -0.104 0.000 1.012 59 S CB -0.422 62.759 63.200 -0.032 0.000 0.942 59 S HN -0.104 nan 8.310 nan 0.000 0.531 60 D N 0.738 121.036 120.400 -0.170 0.000 2.593 60 D HA 0.420 5.061 4.640 0.002 0.000 0.251 60 D C -0.864 175.334 176.300 -0.171 0.000 1.140 60 D CA -0.219 53.727 54.000 -0.090 0.000 0.855 60 D CB 1.022 41.813 40.800 -0.014 0.000 1.267 60 D HN 0.147 nan 8.370 nan 0.000 0.532 61 F N 1.102 121.088 119.950 0.059 0.000 2.370 61 F HA 0.248 4.777 4.527 0.002 0.000 0.324 61 F C 0.720 176.575 175.800 0.091 0.000 1.116 61 F CA -0.936 57.115 58.000 0.084 0.000 1.123 61 F CB 0.584 39.635 39.000 0.086 0.000 1.238 61 F HN 0.270 nan 8.300 nan 0.000 0.536 62 Y N 1.323 121.751 120.300 0.213 0.000 2.805 62 Y HA 0.196 4.747 4.550 0.002 0.000 0.337 62 Y C 0.028 175.994 175.900 0.111 0.000 1.252 62 Y CA 0.413 58.585 58.100 0.121 0.000 1.515 62 Y CB 0.212 38.724 38.460 0.086 0.000 1.305 62 Y HN 0.536 nan 8.280 nan 0.000 0.600 63 T N 5.186 119.195 114.554 -0.909 0.000 2.916 63 T HA 0.864 5.215 4.350 0.002 0.000 0.305 63 T C -1.123 173.063 174.700 -0.856 0.000 1.119 63 T CA -0.275 61.422 62.100 -0.671 0.000 1.008 63 T CB 0.996 69.722 68.868 -0.237 0.000 1.129 63 T HN 0.935 nan 8.240 nan 0.000 0.480 64 R N 1.916 121.996 120.500 -0.699 0.000 2.626 64 R HA 0.797 5.138 4.340 0.002 0.000 0.274 64 R C -2.251 173.709 176.300 -0.565 0.000 1.031 64 R CA -0.806 55.053 56.100 -0.402 0.000 0.898 64 R CB 0.857 31.128 30.300 -0.048 0.000 1.222 64 R HN 0.719 nan 8.270 nan 0.000 0.455 65 Y N 0.190 120.518 120.300 0.046 0.000 2.524 65 Y HA 0.758 5.310 4.550 0.002 0.000 0.347 65 Y C 0.646 176.568 175.900 0.036 0.000 1.005 65 Y CA -0.805 57.287 58.100 -0.013 0.000 1.025 65 Y CB 2.703 41.133 38.460 -0.051 0.000 1.275 65 Y HN 1.012 nan 8.280 nan 0.000 0.460 66 A N 0.994 123.878 122.820 0.107 0.000 2.322 66 A HA 0.252 4.573 4.320 0.002 0.000 0.269 66 A C 0.656 178.269 177.584 0.048 0.000 1.094 66 A CA -0.382 51.727 52.037 0.119 0.000 0.807 66 A CB 0.225 19.242 19.000 0.028 0.000 1.047 66 A HN 0.886 nan 8.150 nan 0.000 0.487 67 D N 0.992 121.422 120.400 0.049 0.000 2.182 67 D HA -0.163 4.478 4.640 0.002 0.000 0.201 67 D C 2.258 178.526 176.300 -0.053 0.000 0.986 67 D CA 2.058 56.062 54.000 0.005 0.000 0.847 67 D CB -0.240 40.571 40.800 0.018 0.000 0.942 67 D HN 0.669 nan 8.370 nan 0.000 0.467 68 S N -0.001 115.657 115.700 -0.070 0.000 2.442 68 S HA -0.118 4.354 4.470 0.002 0.000 0.236 68 S C 1.916 176.370 174.600 -0.243 0.000 1.007 68 S CA 1.259 59.386 58.200 -0.121 0.000 0.965 68 S CB -0.243 62.897 63.200 -0.099 0.000 0.773 68 S HN 0.264 nan 8.310 nan 0.000 0.504 69 V N -2.971 116.754 119.914 -0.316 0.000 3.432 69 V HA 0.447 4.568 4.120 0.002 0.000 0.298 69 V C 0.361 176.215 176.094 -0.400 0.000 1.464 69 V CA -0.616 61.336 62.300 -0.581 0.000 1.046 69 V CB -0.695 30.469 31.823 -1.099 0.000 0.887 69 V HN 0.260 nan 8.190 nan 0.000 0.441 70 K N 1.516 121.777 120.400 -0.232 0.000 2.484 70 K HA 0.404 4.725 4.320 0.002 0.000 0.280 70 K C 1.372 177.827 176.600 -0.242 0.000 1.013 70 K CA 1.477 57.619 56.287 -0.243 0.000 1.029 70 K CB 0.204 32.651 32.500 -0.090 0.000 0.902 70 K HN 0.791 nan 8.250 nan 0.000 0.481 71 G N 3.809 112.428 108.800 -0.303 0.000 2.268 71 G HA2 -0.303 3.658 3.960 0.002 0.000 0.240 71 G HA3 -0.303 3.658 3.960 0.002 0.000 0.240 71 G C 0.989 175.803 174.900 -0.142 0.000 1.010 71 G CA 0.423 45.408 45.100 -0.190 0.000 0.618 71 G HN 0.685 nan 8.290 nan 0.000 0.516 72 R N -1.151 119.272 120.500 -0.129 0.000 2.250 72 R HA 0.416 4.757 4.340 0.002 0.000 0.194 72 R C 0.112 176.567 176.300 0.257 0.000 0.927 72 R CA 0.247 56.365 56.100 0.030 0.000 1.052 72 R CB 0.315 30.638 30.300 0.038 0.000 1.055 72 R HN 0.252 nan 8.270 nan 0.000 0.537 73 F N 0.372 120.185 119.950 -0.229 0.000 2.492 73 F HA 0.664 5.192 4.527 0.002 0.000 0.327 73 F C -0.065 175.581 175.800 -0.256 0.000 1.079 73 F CA -2.400 55.482 58.000 -0.197 0.000 0.967 73 F CB 1.738 40.670 39.000 -0.113 0.000 1.169 73 F HN -0.144 nan 8.300 nan 0.000 0.472 74 A N 2.190 125.043 122.820 0.055 0.000 2.381 74 A HA 0.671 4.993 4.320 0.002 0.000 0.299 74 A C -1.654 176.018 177.584 0.146 0.000 1.049 74 A CA -0.751 51.350 52.037 0.108 0.000 0.715 74 A CB 1.622 20.629 19.000 0.012 0.000 1.222 74 A HN 0.611 nan 8.150 nan 0.000 0.428 75 V N 2.804 122.889 119.914 0.285 0.000 2.532 75 V HA 0.861 4.982 4.120 0.002 0.000 0.295 75 V C 0.013 176.194 176.094 0.143 0.000 1.041 75 V CA 0.471 62.859 62.300 0.147 0.000 0.926 75 V CB 1.805 33.722 31.823 0.157 0.000 0.992 75 V HN 1.588 nan 8.190 nan 0.000 0.457 76 S N 6.358 122.130 115.700 0.121 0.000 2.564 76 S HA 0.691 5.162 4.470 0.002 0.000 0.274 76 S C -0.891 173.766 174.600 0.094 0.000 1.124 76 S CA -0.943 57.329 58.200 0.121 0.000 0.869 76 S CB 1.911 65.171 63.200 0.099 0.000 1.105 76 S HN 1.009 nan 8.310 nan 0.000 0.472 77 R N 0.447 120.987 120.500 0.067 0.000 2.514 77 R HA 0.530 4.871 4.340 0.002 0.000 0.301 77 R C -1.820 174.479 176.300 -0.002 0.000 0.962 77 R CA -0.352 55.709 56.100 -0.065 0.000 0.882 77 R CB 1.257 31.297 30.300 -0.434 0.000 1.143 77 R HN 0.759 nan 8.270 nan 0.000 0.452 78 D N 2.832 123.228 120.400 -0.007 0.000 2.400 78 D HA 0.186 4.828 4.640 0.002 0.000 0.272 78 D C -0.122 176.182 176.300 0.007 0.000 1.220 78 D CA -0.310 53.709 54.000 0.031 0.000 0.897 78 D CB 0.496 41.320 40.800 0.041 0.000 1.134 78 D HN 0.695 nan 8.370 nan 0.000 0.507 79 N N 1.126 119.822 118.700 -0.006 0.000 2.137 79 N HA -0.217 4.524 4.740 0.002 0.000 0.190 79 N C 1.736 177.259 175.510 0.022 0.000 1.017 79 N CA 1.212 54.260 53.050 -0.003 0.000 0.859 79 N CB 0.238 38.734 38.487 0.015 0.000 1.002 79 N HN 0.399 nan 8.380 nan 0.000 0.428 80 A N 1.220 124.063 122.820 0.037 0.000 1.978 80 A HA -0.129 4.192 4.320 0.002 0.000 0.220 80 A C 1.795 179.393 177.584 0.024 0.000 1.170 80 A CA 1.345 53.402 52.037 0.034 0.000 0.636 80 A CB -0.053 18.971 19.000 0.040 0.000 0.810 80 A HN 0.207 nan 8.150 nan 0.000 0.448 81 K N -1.329 119.084 120.400 0.022 0.000 2.372 81 K HA 0.080 4.401 4.320 0.002 0.000 0.200 81 K C -0.057 176.550 176.600 0.011 0.000 1.022 81 K CA 0.026 56.323 56.287 0.016 0.000 1.125 81 K CB 0.247 32.758 32.500 0.018 0.000 0.855 81 K HN 0.354 nan 8.250 nan 0.000 0.524 82 N N 1.869 120.574 118.700 0.008 0.000 2.725 82 N HA -0.131 4.610 4.740 0.002 0.000 0.251 82 N C -1.574 173.934 175.510 -0.004 0.000 1.031 82 N CA 1.007 54.057 53.050 0.001 0.000 0.720 82 N CB -1.002 37.485 38.487 -0.001 0.000 0.930 82 N HN 0.125 nan 8.380 nan 0.000 0.543 83 T N -1.092 113.464 114.554 0.003 0.000 2.916 83 T HA 0.649 5.001 4.350 0.002 0.000 0.305 83 T C -0.523 174.196 174.700 0.031 0.000 1.119 83 T CA -0.510 61.602 62.100 0.019 0.000 1.008 83 T CB 2.570 71.457 68.868 0.032 0.000 1.129 83 T HN -0.101 nan 8.240 nan 0.000 0.480 84 V N 2.666 122.626 119.914 0.076 0.000 2.604 84 V HA 0.538 4.659 4.120 0.002 0.000 0.305 84 V C -0.588 175.663 176.094 0.263 0.000 1.043 84 V CA -0.884 61.498 62.300 0.137 0.000 0.888 84 V CB 2.106 34.008 31.823 0.132 0.000 0.995 84 V HN 0.877 nan 8.190 nan 0.000 0.429 85 N N 2.673 121.499 118.700 0.209 0.000 2.362 85 N HA 0.763 5.505 4.740 0.002 0.000 0.299 85 N C -1.472 174.028 175.510 -0.017 0.000 1.170 85 N CA -0.669 52.452 53.050 0.118 0.000 0.825 85 N CB 2.275 40.774 38.487 0.020 0.000 1.299 85 N HN 0.497 nan 8.380 nan 0.000 0.502 86 L N 1.834 122.849 121.223 -0.348 0.000 2.377 86 L HA 0.387 4.728 4.340 0.002 0.000 0.270 86 L C -1.197 175.356 176.870 -0.529 0.000 0.991 86 L CA -0.578 53.867 54.840 -0.658 0.000 0.851 86 L CB 1.322 42.447 42.059 -1.556 0.000 1.218 86 L HN 0.502 nan 8.230 nan 0.000 0.420 87 Q N 5.023 124.609 119.800 -0.355 0.000 2.294 87 Q HA 0.578 4.919 4.340 0.002 0.000 0.257 87 Q C -1.376 174.345 176.000 -0.465 0.000 0.955 87 Q CA 0.347 55.959 55.803 -0.319 0.000 0.936 87 Q CB 1.066 29.701 28.738 -0.170 0.000 1.188 87 Q HN 0.698 nan 8.270 nan 0.000 0.420 88 M N 4.265 123.519 119.600 -0.576 0.000 2.125 88 M HA 0.464 4.945 4.480 0.002 0.000 0.321 88 M C -0.854 175.246 176.300 -0.333 0.000 0.983 88 M CA -0.707 54.110 55.300 -0.806 0.000 0.934 88 M CB 1.435 33.332 32.600 -1.171 0.000 1.542 88 M HN 0.526 nan 8.290 nan 0.000 0.424 89 N N 0.652 119.292 118.700 -0.100 0.000 2.432 89 N HA 0.413 5.154 4.740 0.002 0.000 0.292 89 N C -0.386 175.146 175.510 0.038 0.000 1.193 89 N CA -0.336 52.694 53.050 -0.034 0.000 0.878 89 N CB 1.763 40.235 38.487 -0.025 0.000 1.252 89 N HN 0.670 nan 8.380 nan 0.000 0.520 90 S N -0.184 115.520 115.700 0.006 0.000 3.524 90 S HA -0.183 4.289 4.470 0.002 0.000 0.377 90 S C 0.236 174.862 174.600 0.044 0.000 0.949 90 S CA 0.118 58.328 58.200 0.016 0.000 1.264 90 S CB -1.627 61.582 63.200 0.015 0.000 0.918 90 S HN 0.387 nan 8.310 nan 0.000 0.517 91 L N 0.915 122.155 121.223 0.029 0.000 2.453 91 L HA 0.198 4.540 4.340 0.002 0.000 0.272 91 L C 0.835 177.729 176.870 0.041 0.000 1.182 91 L CA 0.580 55.449 54.840 0.048 0.000 0.858 91 L CB 0.348 42.405 42.059 -0.003 0.000 1.120 91 L HN 0.323 nan 8.230 nan 0.000 0.474 92 K N 3.645 124.082 120.400 0.062 0.000 2.281 92 K HA 0.359 4.680 4.320 0.002 0.000 0.242 92 K C -1.915 174.717 176.600 0.053 0.000 0.971 92 K CA -1.693 54.621 56.287 0.045 0.000 0.834 92 K CB 1.560 34.084 32.500 0.040 0.000 1.181 92 K HN 0.127 nan 8.250 nan 0.000 0.435 93 P HA -0.188 nan 4.420 nan 0.000 0.218 93 P C 0.090 177.424 177.300 0.056 0.000 1.148 93 P CA 1.278 64.403 63.100 0.042 0.000 0.822 93 P CB 0.215 31.932 31.700 0.029 0.000 0.784 94 E N -0.774 119.457 120.200 0.053 0.000 2.463 94 E HA -0.136 4.215 4.350 0.002 0.000 0.201 94 E C 0.768 177.421 176.600 0.089 0.000 1.045 94 E CA 0.556 56.990 56.400 0.056 0.000 0.872 94 E CB -0.434 29.289 29.700 0.038 0.000 0.797 94 E HN 0.387 nan 8.360 nan 0.000 0.538 95 D N 0.495 120.972 120.400 0.128 0.000 2.339 95 D HA -0.008 4.633 4.640 0.002 0.000 0.217 95 D C 0.114 176.581 176.300 0.278 0.000 1.050 95 D CA 0.357 54.496 54.000 0.232 0.000 0.856 95 D CB 0.261 41.224 40.800 0.271 0.000 0.922 95 D HN -0.044 nan 8.370 nan 0.000 0.518 96 T N 1.485 116.142 114.554 0.173 0.000 2.867 96 T HA 0.421 4.772 4.350 0.002 0.000 0.297 96 T C 0.274 175.077 174.700 0.172 0.000 0.989 96 T CA 0.151 62.351 62.100 0.166 0.000 1.159 96 T CB 0.886 69.811 68.868 0.096 0.000 0.928 96 T HN 0.188 nan 8.240 nan 0.000 0.538 97 A N 3.094 126.049 122.820 0.226 0.000 2.361 97 A HA 0.574 4.895 4.320 0.002 0.000 0.297 97 A C -1.406 176.283 177.584 0.175 0.000 1.036 97 A CA -0.781 51.327 52.037 0.119 0.000 0.589 97 A CB 0.613 19.575 19.000 -0.063 0.000 1.418 97 A HN 0.565 nan 8.150 nan 0.000 0.539 98 V N 0.881 120.845 119.914 0.083 0.000 2.427 98 V HA 0.519 4.640 4.120 0.002 0.000 0.286 98 V C -1.146 174.949 176.094 0.003 0.000 1.034 98 V CA -0.156 62.178 62.300 0.056 0.000 0.893 98 V CB 0.876 32.701 31.823 0.003 0.000 0.982 98 V HN 0.650 nan 8.190 nan 0.000 0.452 99 Y N 4.178 124.445 120.300 -0.055 0.000 2.360 99 Y HA 0.657 5.208 4.550 0.002 0.000 0.337 99 Y C -0.380 175.549 175.900 0.050 0.000 1.039 99 Y CA -0.591 57.596 58.100 0.144 0.000 1.109 99 Y CB 1.485 40.045 38.460 0.167 0.000 1.201 99 Y HN 0.524 nan 8.280 nan 0.000 0.458 100 Y N 1.140 121.710 120.300 0.450 0.000 2.499 100 Y HA 0.587 5.138 4.550 0.002 0.000 0.347 100 Y C -0.141 175.810 175.900 0.085 0.000 0.987 100 Y CA -1.503 56.777 58.100 0.301 0.000 1.044 100 Y CB 1.523 40.190 38.460 0.346 0.000 1.245 100 Y HN 0.716 nan 8.280 nan 0.000 0.461 101 c N 0.489 118.999 118.600 -0.150 0.000 2.454 101 c HA 1.045 5.616 4.570 0.002 0.000 0.336 101 c C -0.139 173.665 174.090 -0.476 0.000 1.189 101 c CA -0.750 55.158 56.329 -0.701 0.000 1.877 101 c CB 0.562 42.313 42.510 -1.265 0.000 2.348 101 c HN 1.055 nan 8.230 nan 0.000 0.508 102 A N 1.101 123.536 122.820 -0.640 0.000 2.566 102 A HA 1.012 5.333 4.320 0.002 0.000 0.292 102 A C -0.692 176.744 177.584 -0.247 0.000 1.112 102 A CA -0.058 51.513 52.037 -0.778 0.000 0.707 102 A CB 1.310 19.190 19.000 -1.867 0.000 1.302 102 A HN 2.433 nan 8.150 nan 0.000 0.409 103 A N 0.853 123.664 122.820 -0.015 0.000 2.414 103 A HA 0.841 5.163 4.320 0.002 0.000 0.306 103 A C -0.561 177.205 177.584 0.304 0.000 1.054 103 A CA -0.434 51.722 52.037 0.199 0.000 0.724 103 A CB 1.162 20.091 19.000 -0.119 0.000 1.267 103 A HN 1.211 nan 8.150 nan 0.000 0.418 104 K N -0.857 119.687 120.400 0.240 0.000 2.509 104 K HA 0.712 5.034 4.320 0.002 0.000 0.266 104 K C -0.122 176.554 176.600 0.127 0.000 0.987 104 K CA -0.183 56.128 56.287 0.039 0.000 0.868 104 K CB 1.649 33.874 32.500 -0.459 0.000 1.421 104 K HN 0.494 nan 8.250 nan 0.000 0.444 105 T N -2.732 111.857 114.554 0.058 0.000 3.085 105 T HA 0.149 4.501 4.350 0.002 0.000 0.264 105 T C 0.123 174.800 174.700 -0.038 0.000 1.019 105 T CA 0.053 62.160 62.100 0.010 0.000 0.910 105 T CB -0.333 68.544 68.868 0.015 0.000 1.059 105 T HN 0.705 nan 8.240 nan 0.000 0.542 106 T N -0.974 113.537 114.554 -0.072 0.000 2.907 106 T HA 0.547 4.898 4.350 0.002 0.000 0.290 106 T C 0.878 175.505 174.700 -0.121 0.000 1.066 106 T CA -0.146 61.927 62.100 -0.046 0.000 1.012 106 T CB 1.710 70.597 68.868 0.032 0.000 1.184 106 T HN 0.082 nan 8.240 nan 0.000 0.522 107 T N -3.571 110.891 114.554 -0.153 0.000 3.054 107 T HA 0.236 4.588 4.350 0.002 0.000 0.255 107 T C 0.074 174.579 174.700 -0.325 0.000 1.035 107 T CA -0.608 61.324 62.100 -0.280 0.000 0.941 107 T CB -0.321 68.315 68.868 -0.387 0.000 1.026 107 T HN 0.621 nan 8.240 nan 0.000 0.533 108 W N 0.985 122.207 121.300 -0.129 0.000 2.141 108 W HA 0.560 5.220 4.660 0.001 0.000 0.354 108 W C 1.622 178.067 176.519 -0.123 0.000 1.297 108 W CA 1.028 58.308 57.345 -0.108 0.000 1.380 108 W CB 0.411 29.818 29.460 -0.087 0.000 1.168 108 W HN 0.402 nan 8.180 nan 0.000 0.639 109 G N -0.043 108.931 108.800 0.290 0.000 4.391 109 G HA2 0.100 4.061 3.960 0.002 0.000 0.210 109 G HA3 0.100 4.061 3.960 0.002 0.000 0.210 109 G C 0.549 175.504 174.900 0.090 0.000 1.547 109 G CA 0.041 45.222 45.100 0.134 0.000 1.103 109 G HN 1.851 nan 8.290 nan 0.000 0.637 110 G N 0.420 109.238 108.800 0.030 0.000 3.276 110 G HA2 0.248 4.209 3.960 0.002 0.000 0.679 110 G HA3 0.248 4.209 3.960 0.002 0.000 0.679 110 G C 0.353 175.264 174.900 0.018 0.000 0.911 110 G CA 0.677 45.784 45.100 0.011 0.000 0.797 110 G HN 2.363 nan 8.290 nan 0.000 0.503 111 N N -0.464 118.228 118.700 -0.012 0.000 2.747 111 N HA -0.198 4.543 4.740 0.002 0.000 0.249 111 N C -0.115 175.421 175.510 0.044 0.000 1.107 111 N CA 2.154 55.078 53.050 -0.209 0.000 0.707 111 N CB -1.426 36.709 38.487 -0.588 0.000 1.054 111 N HN 1.397 nan 8.380 nan 0.000 0.555 112 D N -3.331 117.275 120.400 0.343 0.000 2.645 112 D HA 0.453 5.094 4.640 0.002 0.000 0.228 112 D C -2.222 174.448 176.300 0.617 0.000 1.148 112 D CA -1.732 52.514 54.000 0.410 0.000 0.860 112 D CB 1.341 42.281 40.800 0.233 0.000 1.548 112 D HN -0.263 nan 8.370 nan 0.000 0.460 113 P HA -0.101 nan 4.420 nan 0.000 0.231 113 P C 0.490 178.034 177.300 0.405 0.000 1.158 113 P CA 0.490 63.761 63.100 0.285 0.000 0.763 113 P CB 0.146 31.808 31.700 -0.062 0.000 0.805 114 N N 0.572 119.463 118.700 0.319 0.000 2.104 114 N HA -0.090 4.651 4.740 0.002 0.000 0.190 114 N C 0.441 176.094 175.510 0.238 0.000 1.024 114 N CA 1.054 54.231 53.050 0.211 0.000 0.853 114 N CB -0.384 38.182 38.487 0.132 0.000 1.008 114 N HN 0.276 nan 8.380 nan 0.000 0.424 115 N N -0.080 118.780 118.700 0.268 0.000 2.914 115 N HA 0.109 4.850 4.740 0.002 0.000 0.304 115 N C -1.326 174.134 175.510 -0.084 0.000 1.727 115 N CA -0.160 52.942 53.050 0.087 0.000 0.986 115 N CB -0.020 38.458 38.487 -0.016 0.000 1.297 115 N HN 0.136 nan 8.380 nan 0.000 0.490 116 W N 0.489 121.853 121.300 0.107 0.000 2.475 116 W HA 0.473 5.134 4.660 0.002 0.000 0.317 116 W C 1.377 177.870 176.519 -0.042 0.000 1.046 116 W CA -0.830 56.503 57.345 -0.018 0.000 1.215 116 W CB 0.756 30.061 29.460 -0.259 0.000 1.335 116 W HN 0.031 nan 8.180 nan 0.000 0.471 117 N N 1.337 120.014 118.700 -0.038 0.000 2.120 117 N HA -0.163 4.578 4.740 0.002 0.000 0.188 117 N C -0.583 174.569 175.510 -0.598 0.000 1.024 117 N CA 1.325 54.152 53.050 -0.372 0.000 0.852 117 N CB 0.014 38.197 38.487 -0.507 0.000 1.003 117 N HN 0.329 nan 8.380 nan 0.000 0.424 118 Y N -1.720 118.578 120.300 -0.003 0.000 2.492 118 Y HA 0.368 4.919 4.550 0.002 0.000 0.346 118 Y C -0.951 174.795 175.900 -0.257 0.000 0.997 118 Y CA -1.162 56.918 58.100 -0.033 0.000 1.025 118 Y CB 1.142 39.535 38.460 -0.112 0.000 1.263 118 Y HN -0.106 nan 8.280 nan 0.000 0.454 119 W N 0.613 121.975 121.300 0.103 0.000 2.864 119 W HA 0.714 5.375 4.660 0.002 0.000 0.343 119 W C 0.319 176.865 176.519 0.044 0.000 1.109 119 W CA -0.928 56.430 57.345 0.020 0.000 1.192 119 W CB 1.751 31.180 29.460 -0.052 0.000 1.426 119 W HN 0.703 nan 8.180 nan 0.000 0.529 120 G N 0.074 109.032 108.800 0.264 0.000 2.525 120 G HA2 0.172 4.133 3.960 0.002 0.000 0.287 120 G HA3 0.172 4.133 3.960 0.002 0.000 0.287 120 G C 0.141 175.220 174.900 0.299 0.000 1.350 120 G CA -0.343 44.871 45.100 0.191 0.000 1.039 120 G HN 0.568 nan 8.290 nan 0.000 0.513 121 Q N -1.159 118.750 119.800 0.180 0.000 2.398 121 Q HA 0.322 4.663 4.340 0.002 0.000 0.204 121 Q C 0.931 176.969 176.000 0.062 0.000 0.932 121 Q CA 0.776 56.674 55.803 0.158 0.000 0.916 121 Q CB -0.009 28.776 28.738 0.079 0.000 1.024 121 Q HN 1.205 nan 8.270 nan 0.000 0.504 122 G N 0.393 109.110 108.800 -0.138 0.000 2.719 122 G HA2 -0.184 3.778 3.960 0.002 0.000 0.686 122 G HA3 -0.184 3.778 3.960 0.002 0.000 0.686 122 G C -0.770 173.987 174.900 -0.238 0.000 1.201 122 G CA -0.127 44.605 45.100 -0.614 0.000 0.768 122 G HN 0.139 nan 8.290 nan 0.000 0.629 123 T N 0.312 114.770 114.554 -0.160 0.000 2.881 123 T HA 0.590 4.941 4.350 0.002 0.000 0.290 123 T C -0.025 174.682 174.700 0.012 0.000 1.000 123 T CA -0.205 61.875 62.100 -0.034 0.000 0.978 123 T CB 1.659 70.540 68.868 0.021 0.000 0.997 123 T HN 1.022 nan 8.240 nan 0.000 0.443 124 Q N 3.196 123.002 119.800 0.011 0.000 2.304 124 Q HA 0.551 4.892 4.340 0.002 0.000 0.260 124 Q C -1.309 174.718 176.000 0.044 0.000 0.965 124 Q CA -0.150 55.681 55.803 0.047 0.000 0.898 124 Q CB 0.838 29.593 28.738 0.028 0.000 1.196 124 Q HN 0.511 nan 8.270 nan 0.000 0.402 125 V N 4.532 124.505 119.914 0.098 0.000 2.444 125 V HA 0.478 4.599 4.120 0.002 0.000 0.294 125 V C -0.735 175.397 176.094 0.064 0.000 1.022 125 V CA -0.590 61.723 62.300 0.021 0.000 0.850 125 V CB 2.143 33.898 31.823 -0.113 0.000 0.992 125 V HN 0.909 nan 8.190 nan 0.000 0.426 126 T N 4.697 119.264 114.554 0.021 0.000 2.786 126 T HA 0.561 4.912 4.350 0.002 0.000 0.283 126 T C -0.483 174.226 174.700 0.015 0.000 0.992 126 T CA -0.394 61.725 62.100 0.032 0.000 0.954 126 T CB 1.526 70.408 68.868 0.023 0.000 0.934 126 T HN 0.315 nan 8.240 nan 0.000 0.440 127 V N 3.889 123.820 119.914 0.030 0.000 2.357 127 V HA 0.663 4.784 4.120 0.002 0.000 0.284 127 V C 0.287 176.393 176.094 0.019 0.000 1.018 127 V CA -0.782 61.528 62.300 0.018 0.000 0.841 127 V CB 1.240 33.081 31.823 0.029 0.000 0.991 127 V HN 1.030 nan 8.190 nan 0.000 0.437 128 S N 3.659 119.364 115.700 0.009 0.000 2.648 128 S HA 0.841 5.312 4.470 0.002 0.000 0.305 128 S C -0.215 174.389 174.600 0.005 0.000 1.094 128 S CA -0.654 57.551 58.200 0.009 0.000 0.983 128 S CB 2.145 65.349 63.200 0.006 0.000 1.101 128 S HN 0.601 nan 8.310 nan 0.000 0.514 129 S N 0.000 115.704 115.700 0.006 0.000 2.498 129 S HA 0.000 4.471 4.470 0.002 0.000 0.327 129 S CA 0.000 58.202 58.200 0.003 0.000 1.107 129 S CB 0.000 63.203 63.200 0.005 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517