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 1qvg_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.830 174.900 -0.117 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 2 I N -1.679 118.790 120.570 -0.169 0.000 3.418 2 I HA 0.791 4.961 4.170 0.000 0.000 0.279 2 I C 0.029 176.012 176.117 -0.224 0.000 1.143 2 I CA -0.468 60.689 61.300 -0.238 0.000 0.983 2 I CB 1.258 39.015 38.000 -0.405 0.000 1.558 2 I HN 0.398 nan 8.210 nan 0.000 0.766 3 S N -0.389 115.166 115.700 -0.241 0.000 2.541 3 S HA 0.435 4.905 4.470 0.000 0.000 0.271 3 S C -1.213 173.274 174.600 -0.189 0.000 1.133 3 S CA -0.518 57.576 58.200 -0.176 0.000 0.876 3 S CB 1.121 64.285 63.200 -0.060 0.000 1.105 3 S HN 0.464 nan 8.310 nan 0.000 0.470 4 Y N 2.244 122.516 120.300 -0.046 0.000 2.802 4 Y HA -0.034 4.516 4.550 0.000 0.000 0.333 4 Y C 1.959 177.831 175.900 -0.046 0.000 1.244 4 Y CA 0.292 58.375 58.100 -0.027 0.000 1.558 4 Y CB 0.096 38.548 38.460 -0.014 0.000 1.233 4 Y HN 0.798 nan 8.280 nan 0.000 0.547 5 S N 0.567 116.303 115.700 0.059 0.000 2.593 5 S HA 0.247 4.717 4.470 0.000 0.000 0.217 5 S C 0.184 174.752 174.600 -0.053 0.000 0.966 5 S CA -0.203 58.002 58.200 0.009 0.000 0.914 5 S CB -0.249 62.980 63.200 0.048 0.000 0.776 5 S HN 0.270 nan 8.310 nan 0.000 0.523 6 V N 1.272 121.138 119.914 -0.081 0.000 2.962 6 V HA 0.395 4.515 4.120 0.000 0.000 0.313 6 V C -0.556 175.501 176.094 -0.061 0.000 1.099 6 V CA -1.134 61.077 62.300 -0.149 0.000 0.971 6 V CB 2.121 33.716 31.823 -0.380 0.000 1.028 6 V HN 0.278 nan 8.190 nan 0.000 0.430 7 E N 1.990 122.153 120.200 -0.062 0.000 2.289 7 E HA 0.620 4.970 4.350 0.000 0.000 0.278 7 E C -0.370 176.194 176.600 -0.059 0.000 1.032 7 E CA -0.268 56.103 56.400 -0.048 0.000 0.854 7 E CB 1.617 31.296 29.700 -0.036 0.000 1.046 7 E HN 0.814 nan 8.360 nan 0.000 0.409 8 A N 3.428 126.204 122.820 -0.073 0.000 2.356 8 A HA 0.179 4.499 4.320 0.000 0.000 0.310 8 A C -0.747 176.801 177.584 -0.061 0.000 1.075 8 A CA -0.824 51.165 52.037 -0.080 0.000 0.746 8 A CB 1.135 20.056 19.000 -0.132 0.000 1.221 8 A HN 0.623 nan 8.150 nan 0.000 0.443 9 D N 4.694 125.072 120.400 -0.038 0.000 2.338 9 D HA 0.143 4.783 4.640 0.000 0.000 0.255 9 D C -1.236 175.063 176.300 -0.002 0.000 1.237 9 D CA -1.429 52.563 54.000 -0.014 0.000 0.883 9 D CB 1.338 42.138 40.800 0.001 0.000 1.087 9 D HN 0.273 nan 8.370 nan 0.000 0.485 10 P HA -0.159 nan 4.420 nan 0.000 0.217 10 P C 0.707 178.076 177.300 0.115 0.000 1.148 10 P CA 0.872 63.992 63.100 0.033 0.000 0.828 10 P CB 0.536 32.246 31.700 0.016 0.000 0.783 11 D N -0.136 120.324 120.400 0.100 0.000 2.178 11 D HA -0.061 4.579 4.640 0.000 0.000 0.202 11 D C 1.343 177.810 176.300 0.278 0.000 0.974 11 D CA 1.812 55.893 54.000 0.134 0.000 0.841 11 D CB -0.138 40.701 40.800 0.064 0.000 0.953 11 D HN 0.354 nan 8.370 nan 0.000 0.478 12 T N -2.631 112.056 114.554 0.222 0.000 3.380 12 T HA 0.288 4.638 4.350 0.000 0.000 0.289 12 T C 0.103 174.780 174.700 -0.039 0.000 1.012 12 T CA -0.508 61.730 62.100 0.230 0.000 0.944 12 T CB 0.688 69.626 68.868 0.117 0.000 1.172 12 T HN -0.278 nan 8.240 nan 0.000 0.502 13 T N 1.673 116.174 114.554 -0.089 0.000 2.952 13 T HA 0.736 5.086 4.350 0.000 0.000 0.305 13 T C -1.202 173.334 174.700 -0.274 0.000 1.064 13 T CA -0.458 61.503 62.100 -0.232 0.000 1.008 13 T CB 1.713 70.512 68.868 -0.116 0.000 1.078 13 T HN 0.543 nan 8.240 nan 0.000 0.459 14 A N 3.384 126.009 122.820 -0.325 0.000 2.355 14 A HA 0.904 5.224 4.320 0.000 0.000 0.324 14 A C -0.583 176.922 177.584 -0.131 0.000 1.117 14 A CA -0.705 51.206 52.037 -0.210 0.000 0.785 14 A CB 1.155 20.008 19.000 -0.245 0.000 1.254 14 A HN 0.732 nan 8.150 nan 0.000 0.453 15 K N -0.237 120.109 120.400 -0.089 0.000 2.400 15 K HA 0.859 5.179 4.320 0.000 0.000 0.246 15 K C -0.968 175.677 176.600 0.075 0.000 0.995 15 K CA -0.648 55.609 56.287 -0.050 0.000 0.840 15 K CB 2.692 35.006 32.500 -0.310 0.000 1.293 15 K HN 1.122 nan 8.250 nan 0.000 0.445 16 A N 1.578 124.523 122.820 0.208 0.000 2.594 16 A HA 0.637 4.957 4.320 0.000 0.000 0.296 16 A C -1.587 176.070 177.584 0.120 0.000 1.056 16 A CA -0.725 51.398 52.037 0.143 0.000 0.693 16 A CB 1.244 20.277 19.000 0.055 0.000 1.278 16 A HN 0.582 nan 8.150 nan 0.000 0.408 17 M N 1.604 121.225 119.600 0.035 0.000 2.575 17 M HA 0.550 5.030 4.480 0.000 0.000 0.284 17 M C -1.455 174.796 176.300 -0.081 0.000 1.253 17 M CA -0.429 54.829 55.300 -0.070 0.000 0.861 17 M CB 2.367 34.880 32.600 -0.144 0.000 1.733 17 M HN 0.600 nan 8.290 nan 0.000 0.462 18 L N 2.057 123.212 121.223 -0.114 0.000 2.346 18 L HA 0.613 4.953 4.340 0.000 0.000 0.276 18 L C -0.562 176.259 176.870 -0.080 0.000 1.006 18 L CA -0.962 53.819 54.840 -0.097 0.000 0.817 18 L CB 1.535 43.515 42.059 -0.131 0.000 1.272 18 L HN 0.546 nan 8.230 nan 0.000 0.421 19 R N 2.498 122.963 120.500 -0.058 0.000 2.437 19 R HA 0.255 4.595 4.340 0.000 0.000 0.310 19 R C -0.230 176.047 176.300 -0.039 0.000 0.955 19 R CA -0.657 55.411 56.100 -0.054 0.000 0.851 19 R CB 1.430 31.701 30.300 -0.048 0.000 1.161 19 R HN 0.637 nan 8.270 nan 0.000 0.446 20 E N 1.320 121.496 120.200 -0.041 0.000 2.294 20 E HA -0.253 4.097 4.350 0.000 0.000 0.228 20 E C -0.325 176.264 176.600 -0.018 0.000 1.253 20 E CA 0.692 57.072 56.400 -0.033 0.000 0.716 20 E CB -0.480 29.201 29.700 -0.032 0.000 1.184 20 E HN 0.192 nan 8.360 nan 0.000 0.374 21 R N 1.088 121.584 120.500 -0.008 0.000 2.491 21 R HA 0.095 4.435 4.340 0.000 0.000 0.283 21 R C 0.468 176.778 176.300 0.018 0.000 1.072 21 R CA 0.263 56.370 56.100 0.011 0.000 1.048 21 R CB 0.376 30.691 30.300 0.026 0.000 0.983 21 R HN 0.321 nan 8.270 nan 0.000 0.450 22 Q N 4.447 124.258 119.800 0.018 0.000 2.441 22 Q HA 0.323 4.663 4.340 0.000 0.000 0.234 22 Q C 0.081 176.098 176.000 0.028 0.000 1.078 22 Q CA 0.076 55.888 55.803 0.014 0.000 0.907 22 Q CB 0.530 29.274 28.738 0.010 0.000 1.269 22 Q HN 0.491 nan 8.270 nan 0.000 0.502 23 M N -1.644 117.975 119.600 0.031 0.000 2.833 23 M HA 0.380 4.860 4.480 0.000 0.000 0.270 23 M C -0.720 175.585 176.300 0.008 0.000 1.209 23 M CA -1.045 54.280 55.300 0.041 0.000 0.826 23 M CB 1.593 34.252 32.600 0.097 0.000 1.657 23 M HN 0.121 nan 8.290 nan 0.000 0.492 24 S N 0.717 116.374 115.700 -0.073 0.000 2.596 24 S HA 0.078 4.548 4.470 0.000 0.000 0.298 24 S C 0.268 174.819 174.600 -0.083 0.000 1.255 24 S CA -0.196 57.857 58.200 -0.245 0.000 1.083 24 S CB -0.098 62.581 63.200 -0.868 0.000 0.837 24 S HN 0.646 nan 8.310 nan 0.000 0.499 25 F N 5.521 125.352 119.950 -0.197 0.000 2.456 25 F HA 0.201 4.728 4.527 0.000 0.000 0.298 25 F C 1.658 177.363 175.800 -0.158 0.000 1.104 25 F CA 1.039 58.962 58.000 -0.128 0.000 1.435 25 F CB -0.164 38.763 39.000 -0.121 0.000 1.078 25 F HN 0.651 nan 8.300 nan 0.000 0.546 26 K N -0.842 119.301 120.400 -0.428 0.000 2.116 26 K HA -0.073 4.247 4.320 0.000 0.000 0.203 26 K C 1.860 178.256 176.600 -0.341 0.000 1.052 26 K CA 1.394 57.361 56.287 -0.534 0.000 0.952 26 K CB -0.363 31.751 32.500 -0.643 0.000 0.729 26 K HN 0.453 nan 8.250 nan 0.000 0.446 27 H N -0.091 118.790 119.070 -0.315 0.000 2.357 27 H HA -0.018 4.538 4.556 0.000 0.000 0.301 27 H C 2.253 177.425 175.328 -0.261 0.000 1.082 27 H CA 0.865 56.741 56.048 -0.286 0.000 1.342 27 H CB 0.260 29.976 29.762 -0.075 0.000 1.389 27 H HN 0.077 nan 8.280 nan 0.000 0.511 28 S N 1.137 116.816 115.700 -0.036 0.000 2.353 28 S HA -0.180 4.290 4.470 0.000 0.000 0.222 28 S C 1.889 176.408 174.600 -0.135 0.000 1.035 28 S CA 1.277 59.477 58.200 -0.000 0.000 1.025 28 S CB -0.160 63.193 63.200 0.256 0.000 0.902 28 S HN 0.390 nan 8.310 nan 0.000 0.440 29 K N 1.580 121.811 120.400 -0.281 0.000 2.034 29 K HA -0.192 4.128 4.320 0.000 0.000 0.214 29 K C 2.467 178.920 176.600 -0.246 0.000 1.051 29 K CA 1.507 57.613 56.287 -0.302 0.000 0.931 29 K CB -0.521 31.726 32.500 -0.422 0.000 0.715 29 K HN 0.379 nan 8.250 nan 0.000 0.446 30 A N 1.513 124.164 122.820 -0.282 0.000 1.883 30 A HA -0.170 4.150 4.320 0.000 0.000 0.217 30 A C 2.199 179.669 177.584 -0.190 0.000 1.186 30 A CA 1.459 53.349 52.037 -0.245 0.000 0.624 30 A CB -0.647 18.166 19.000 -0.312 0.000 0.822 30 A HN 0.208 nan 8.150 nan 0.000 0.444 31 I N -0.372 120.044 120.570 -0.257 0.000 2.142 31 I HA -0.302 3.868 4.170 0.000 0.000 0.240 31 I C 3.043 178.971 176.117 -0.315 0.000 1.078 31 I CA 1.086 62.166 61.300 -0.365 0.000 1.343 31 I CB -0.572 36.937 38.000 -0.819 0.000 1.046 31 I HN 0.389 nan 8.210 nan 0.000 0.405 32 A N 0.982 123.655 122.820 -0.245 0.000 1.842 32 A HA -0.319 4.001 4.320 0.000 0.000 0.217 32 A C 2.415 179.955 177.584 -0.073 0.000 1.206 32 A CA 2.343 54.384 52.037 0.006 0.000 0.630 32 A CB -1.003 18.048 19.000 0.085 0.000 0.839 32 A HN 0.375 nan 8.150 nan 0.000 0.447 33 R N -0.442 119.990 120.500 -0.113 0.000 2.162 33 R HA -0.318 4.022 4.340 0.000 0.000 0.245 33 R C 2.179 178.400 176.300 -0.132 0.000 1.129 33 R CA 2.577 58.600 56.100 -0.127 0.000 0.940 33 R CB -0.431 29.771 30.300 -0.164 0.000 0.875 33 R HN 0.611 nan 8.270 nan 0.000 0.437 34 E N 0.671 120.781 120.200 -0.149 0.000 2.077 34 E HA -0.178 4.172 4.350 0.000 0.000 0.193 34 E C 1.900 178.355 176.600 -0.242 0.000 0.989 34 E CA 1.977 58.262 56.400 -0.192 0.000 0.800 34 E CB -0.286 29.306 29.700 -0.180 0.000 0.746 34 E HN 0.699 nan 8.360 nan 0.000 0.452 35 I N -1.756 118.705 120.570 -0.182 0.000 3.251 35 I HA 0.107 4.277 4.170 0.000 0.000 0.277 35 I C 0.998 177.071 176.117 -0.073 0.000 1.268 35 I CA -0.120 61.095 61.300 -0.142 0.000 1.449 35 I CB -0.239 37.743 38.000 -0.030 0.000 1.083 35 I HN -0.143 nan 8.210 nan 0.000 0.464 36 K N 2.234 122.598 120.400 -0.060 0.000 2.448 36 K HA 0.219 4.539 4.320 0.000 0.000 0.278 36 K C 1.195 177.770 176.600 -0.041 0.000 1.009 36 K CA 1.186 57.451 56.287 -0.036 0.000 0.995 36 K CB 0.279 32.757 32.500 -0.036 0.000 0.917 36 K HN 0.501 nan 8.250 nan 0.000 0.481 37 G N 2.827 111.615 108.800 -0.020 0.000 2.241 37 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 37 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 37 G C -0.010 174.874 174.900 -0.026 0.000 0.998 37 G CA 0.281 45.368 45.100 -0.021 0.000 0.621 37 G HN 0.607 nan 8.290 nan 0.000 0.519 38 K N 0.378 120.757 120.400 -0.034 0.000 2.118 38 K HA 0.512 4.832 4.320 0.000 0.000 0.240 38 K C 0.094 176.689 176.600 -0.007 0.000 1.035 38 K CA 0.009 56.278 56.287 -0.031 0.000 0.899 38 K CB 0.490 32.959 32.500 -0.050 0.000 1.085 38 K HN 0.058 nan 8.250 nan 0.000 0.498 39 T N 0.804 115.359 114.554 0.002 0.000 2.845 39 T HA 0.175 4.525 4.350 0.000 0.000 0.288 39 T C 1.210 175.925 174.700 0.024 0.000 0.980 39 T CA -0.142 61.965 62.100 0.012 0.000 1.071 39 T CB 1.359 70.237 68.868 0.016 0.000 0.941 39 T HN 0.642 nan 8.240 nan 0.000 0.487 40 A N 3.882 126.716 122.820 0.024 0.000 1.971 40 A HA -0.112 4.208 4.320 0.000 0.000 0.222 40 A C 2.368 179.982 177.584 0.049 0.000 1.182 40 A CA 2.499 54.559 52.037 0.037 0.000 0.649 40 A CB -1.271 17.745 19.000 0.027 0.000 0.818 40 A HN 0.930 nan 8.150 nan 0.000 0.458 41 G N -0.692 108.134 108.800 0.043 0.000 2.414 41 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 41 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 41 G C 1.386 176.321 174.900 0.058 0.000 1.188 41 G CA 0.941 46.070 45.100 0.048 0.000 0.783 41 G HN 0.681 nan 8.290 nan 0.000 0.537 42 E N 0.825 121.056 120.200 0.052 0.000 2.070 42 E HA -0.141 4.209 4.350 0.000 0.000 0.197 42 E C 2.934 179.594 176.600 0.100 0.000 1.004 42 E CA 0.897 57.334 56.400 0.062 0.000 0.805 42 E CB -0.299 29.421 29.700 0.035 0.000 0.744 42 E HN 0.390 nan 8.360 nan 0.000 0.451 43 A N 1.303 124.176 122.820 0.088 0.000 1.859 43 A HA -0.229 4.091 4.320 0.000 0.000 0.217 43 A C 2.614 180.305 177.584 0.177 0.000 1.198 43 A CA 2.005 54.121 52.037 0.132 0.000 0.629 43 A CB -1.086 17.978 19.000 0.106 0.000 0.830 43 A HN 0.139 nan 8.150 nan 0.000 0.446 44 V N 0.731 120.720 119.914 0.126 0.000 2.252 44 V HA -0.326 3.794 4.120 0.000 0.000 0.249 44 V C 2.274 178.430 176.094 0.103 0.000 1.056 44 V CA 2.397 64.762 62.300 0.109 0.000 1.022 44 V CB -1.068 30.802 31.823 0.079 0.000 0.641 44 V HN 0.527 nan 8.190 nan 0.000 0.445 45 D N -1.087 119.372 120.400 0.098 0.000 2.126 45 D HA -0.244 4.396 4.640 0.000 0.000 0.190 45 D C 1.943 178.299 176.300 0.093 0.000 1.001 45 D CA 2.158 56.208 54.000 0.083 0.000 0.841 45 D CB -0.368 40.482 40.800 0.083 0.000 0.949 45 D HN 0.595 nan 8.370 nan 0.000 0.446 46 Y N 1.742 122.058 120.300 0.027 0.000 2.030 46 Y HA -0.220 4.330 4.550 0.000 0.000 0.274 46 Y C 2.403 178.320 175.900 0.028 0.000 1.153 46 Y CA 1.565 59.680 58.100 0.024 0.000 1.115 46 Y CB -0.672 37.799 38.460 0.018 0.000 0.969 46 Y HN -0.086 nan 8.280 nan 0.000 0.488 47 L N 0.172 121.409 121.223 0.023 0.000 2.189 47 L HA -0.241 4.099 4.340 0.000 0.000 0.214 47 L C 2.189 179.006 176.870 -0.088 0.000 1.097 47 L CA 1.769 56.569 54.840 -0.066 0.000 0.764 47 L CB -0.669 41.451 42.059 0.102 0.000 0.900 47 L HN 0.416 nan 8.230 nan 0.000 0.436 48 E N 0.193 120.365 120.200 -0.047 0.000 2.158 48 E HA -0.092 4.258 4.350 0.000 0.000 0.191 48 E C 2.350 178.904 176.600 -0.078 0.000 0.982 48 E CA 0.858 57.236 56.400 -0.037 0.000 0.823 48 E CB -0.029 29.668 29.700 -0.005 0.000 0.766 48 E HN 0.505 nan 8.360 nan 0.000 0.468 49 A N 1.112 123.858 122.820 -0.124 0.000 1.929 49 A HA -0.095 4.225 4.320 0.000 0.000 0.216 49 A C 2.482 179.967 177.584 -0.165 0.000 1.176 49 A CA 0.809 52.766 52.037 -0.134 0.000 0.628 49 A CB -0.523 18.397 19.000 -0.134 0.000 0.816 49 A HN 0.077 nan 8.150 nan 0.000 0.444 50 V N 0.599 120.353 119.914 -0.266 0.000 2.233 50 V HA -0.300 3.820 4.120 0.000 0.000 0.247 50 V C 2.409 178.467 176.094 -0.060 0.000 1.050 50 V CA 2.157 64.358 62.300 -0.166 0.000 1.010 50 V CB -0.812 30.842 31.823 -0.282 0.000 0.637 50 V HN 0.583 nan 8.190 nan 0.000 0.444 51 I N 0.081 120.608 120.570 -0.072 0.000 2.315 51 I HA -0.273 3.897 4.170 0.000 0.000 0.251 51 I C 2.566 178.640 176.117 -0.071 0.000 1.125 51 I CA 1.744 63.019 61.300 -0.042 0.000 1.392 51 I CB -0.341 37.645 38.000 -0.024 0.000 1.065 51 I HN 0.374 nan 8.210 nan 0.000 0.424 52 E N 0.885 121.028 120.200 -0.095 0.000 2.158 52 E HA -0.050 4.300 4.350 0.000 0.000 0.191 52 E C 1.504 177.984 176.600 -0.199 0.000 0.982 52 E CA 1.139 57.470 56.400 -0.115 0.000 0.823 52 E CB -0.014 29.630 29.700 -0.093 0.000 0.766 52 E HN 0.436 nan 8.360 nan 0.000 0.468 53 G N 0.017 108.649 108.800 -0.280 0.000 2.148 53 G HA2 -0.190 3.770 3.960 0.000 0.000 0.203 53 G HA3 -0.190 3.770 3.960 0.000 0.000 0.203 53 G C 0.445 175.057 174.900 -0.480 0.000 0.993 53 G CA 0.387 45.105 45.100 -0.637 0.000 0.661 53 G HN 0.342 nan 8.290 nan 0.000 0.518 54 D N -0.643 119.638 120.400 -0.197 0.000 2.392 54 D HA 0.159 4.799 4.640 0.000 0.000 0.206 54 D C 0.922 177.237 176.300 0.024 0.000 1.046 54 D CA 0.676 54.627 54.000 -0.082 0.000 0.865 54 D CB 0.632 41.394 40.800 -0.064 0.000 0.969 54 D HN 0.439 nan 8.370 nan 0.000 0.509 55 Q N 1.233 121.061 119.800 0.048 0.000 2.321 55 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 55 Q C -2.814 173.271 176.000 0.142 0.000 1.032 55 Q CA -2.026 53.811 55.803 0.057 0.000 0.784 55 Q CB 3.177 31.837 28.738 -0.130 0.000 1.264 55 Q HN -0.104 nan 8.270 nan 0.000 0.448 56 P HA 0.240 nan 4.420 nan 0.000 0.293 56 P C -0.915 176.336 177.300 -0.083 0.000 1.291 56 P CA -0.538 62.440 63.100 -0.205 0.000 0.867 56 P CB 1.558 33.061 31.700 -0.328 0.000 1.074 57 V N 4.902 124.717 119.914 -0.165 0.000 2.389 57 V HA 0.180 4.300 4.120 0.000 0.000 0.264 57 V C -2.025 174.113 176.094 0.073 0.000 1.049 57 V CA -1.841 60.499 62.300 0.067 0.000 0.932 57 V CB 0.436 32.345 31.823 0.144 0.000 1.011 57 V HN 0.515 nan 8.190 nan 0.000 0.475 58 P HA 0.062 nan 4.420 nan 0.000 0.264 58 P C -0.618 176.866 177.300 0.306 0.000 1.193 58 P CA 0.511 63.696 63.100 0.141 0.000 0.763 58 P CB 0.086 31.806 31.700 0.033 0.000 0.810 59 F N 3.497 123.446 119.950 -0.002 0.000 2.332 59 F HA 0.258 4.785 4.527 0.000 0.000 0.368 59 F C 1.421 177.206 175.800 -0.025 0.000 1.110 59 F CA -0.473 57.518 58.000 -0.014 0.000 1.087 59 F CB 1.242 40.275 39.000 0.054 0.000 1.235 59 F HN 0.252 nan 8.300 nan 0.000 0.470 60 K N 1.755 122.023 120.400 -0.219 0.000 2.348 60 K HA 0.005 4.325 4.320 0.000 0.000 0.194 60 K C 1.402 177.809 176.600 -0.322 0.000 1.052 60 K CA 0.215 56.145 56.287 -0.596 0.000 1.004 60 K CB 0.529 32.415 32.500 -1.024 0.000 0.873 60 K HN 0.575 nan 8.250 nan 0.000 0.523 61 Q N 0.008 119.604 119.800 -0.340 0.000 2.481 61 Q HA 0.028 4.368 4.340 0.000 0.000 0.219 61 Q C 0.173 175.918 176.000 -0.425 0.000 0.920 61 Q CA 0.314 55.856 55.803 -0.435 0.000 0.915 61 Q CB 0.727 29.065 28.738 -0.667 0.000 1.057 61 Q HN 0.259 nan 8.270 nan 0.000 0.581 62 H N 1.872 120.881 119.070 -0.102 0.000 2.508 62 H HA 0.164 4.720 4.556 0.000 0.000 0.224 62 H C -0.413 174.969 175.328 0.089 0.000 1.723 62 H CA -0.104 55.911 56.048 -0.055 0.000 1.251 62 H CB 0.044 29.705 29.762 -0.169 0.000 1.627 62 H HN 0.436 nan 8.280 nan 0.000 0.543 63 N N -0.461 118.376 118.700 0.228 0.000 2.187 63 N HA -0.076 4.664 4.740 0.000 0.000 0.212 63 N C -0.004 175.633 175.510 0.213 0.000 1.152 63 N CA -0.335 52.895 53.050 0.299 0.000 0.872 63 N CB 0.077 38.778 38.487 0.357 0.000 1.025 63 N HN 0.056 nan 8.380 nan 0.000 0.514 64 S N -0.204 115.597 115.700 0.169 0.000 2.596 64 S HA 0.386 4.856 4.470 0.000 0.000 0.298 64 S C 1.448 176.111 174.600 0.104 0.000 1.255 64 S CA 0.066 58.337 58.200 0.119 0.000 1.083 64 S CB 0.027 63.285 63.200 0.096 0.000 0.837 64 S HN 0.699 nan 8.310 nan 0.000 0.499 65 G N 1.630 110.475 108.800 0.074 0.000 2.168 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 65 G C 0.103 175.030 174.900 0.046 0.000 0.977 65 G CA 0.066 45.194 45.100 0.047 0.000 0.659 65 G HN 1.065 nan 8.290 nan 0.000 0.533 66 V N 0.862 120.824 119.914 0.080 0.000 2.649 66 V HA 0.615 4.735 4.120 0.000 0.000 0.292 66 V C 1.358 177.472 176.094 0.033 0.000 1.055 66 V CA 0.140 62.477 62.300 0.062 0.000 1.023 66 V CB 1.453 33.341 31.823 0.108 0.000 0.992 66 V HN 0.677 nan 8.190 nan 0.000 0.480 67 G N 2.057 110.852 108.800 -0.009 0.000 2.395 67 G HA2 0.363 4.323 3.960 0.000 0.000 0.283 67 G HA3 0.363 4.323 3.960 0.000 0.000 0.283 67 G C -0.295 174.638 174.900 0.056 0.000 1.178 67 G CA -0.433 44.647 45.100 -0.032 0.000 0.837 67 G HN 0.844 nan 8.290 nan 0.000 0.518 68 H N 0.834 119.858 119.070 -0.077 0.000 2.948 68 H HA 0.122 4.678 4.556 0.000 0.000 0.351 68 H C -0.057 175.227 175.328 -0.073 0.000 1.079 68 H CA -0.023 55.970 56.048 -0.091 0.000 1.407 68 H CB 0.856 30.559 29.762 -0.099 0.000 1.373 68 H HN 0.083 nan 8.280 nan 0.000 0.605 69 K N 1.596 122.013 120.400 0.030 0.000 2.376 69 K HA 0.101 4.421 4.320 0.000 0.000 0.257 69 K C 0.802 177.405 176.600 0.005 0.000 0.939 69 K CA -0.400 55.889 56.287 0.002 0.000 0.809 69 K CB 2.014 34.477 32.500 -0.063 0.000 1.121 69 K HN 0.716 nan 8.250 nan 0.000 0.425 70 S N 2.385 118.099 115.700 0.023 0.000 2.370 70 S HA -0.174 4.296 4.470 0.000 0.000 0.226 70 S C 1.352 175.962 174.600 0.017 0.000 1.033 70 S CA 1.010 59.219 58.200 0.016 0.000 1.011 70 S CB -0.134 63.079 63.200 0.021 0.000 0.852 70 S HN 0.559 nan 8.310 nan 0.000 0.457 71 K N 0.946 121.365 120.400 0.033 0.000 2.360 71 K HA 0.109 4.429 4.320 0.000 0.000 0.201 71 K C 0.043 176.668 176.600 0.042 0.000 1.046 71 K CA 0.344 56.656 56.287 0.042 0.000 0.945 71 K CB -0.358 32.181 32.500 0.065 0.000 0.750 71 K HN 0.247 nan 8.250 nan 0.000 0.464 72 V N 2.553 122.485 119.914 0.030 0.000 2.521 72 V HA -0.026 4.094 4.120 0.000 0.000 0.286 72 V C -0.188 175.936 176.094 0.050 0.000 1.034 72 V CA -0.154 62.178 62.300 0.052 0.000 1.045 72 V CB 0.966 32.833 31.823 0.072 0.000 0.974 72 V HN 0.112 nan 8.190 nan 0.000 0.480 73 D N 3.175 123.612 120.400 0.062 0.000 2.256 73 D HA 0.571 5.211 4.640 0.000 0.000 0.240 73 D C 0.824 177.171 176.300 0.078 0.000 1.062 73 D CA 0.873 54.903 54.000 0.050 0.000 0.832 73 D CB 1.361 42.181 40.800 0.034 0.000 1.135 73 D HN 0.773 nan 8.370 nan 0.000 0.484 74 G N 3.287 112.130 108.800 0.072 0.000 2.179 74 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 74 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 74 G C 0.005 175.043 174.900 0.231 0.000 0.977 74 G CA 0.318 45.482 45.100 0.107 0.000 0.641 74 G HN 0.490 nan 8.290 nan 0.000 0.533 75 W N -0.268 120.988 121.300 -0.073 0.000 3.069 75 W HA 0.455 5.115 4.660 0.000 0.000 0.390 75 W C -0.092 176.337 176.519 -0.149 0.000 1.130 75 W CA 0.459 57.746 57.345 -0.096 0.000 1.138 75 W CB 1.011 30.428 29.460 -0.072 0.000 1.497 75 W HN 0.089 nan 8.180 nan 0.000 0.600 76 D N 0.403 120.305 120.400 -0.830 0.000 2.871 76 D HA 0.223 4.863 4.640 0.000 0.000 0.291 76 D C 0.402 176.470 176.300 -0.387 0.000 1.150 76 D CA 0.187 53.758 54.000 -0.714 0.000 0.999 76 D CB -0.520 39.491 40.800 -1.316 0.000 1.452 76 D HN 0.283 nan 8.370 nan 0.000 0.465 77 A N -0.086 122.576 122.820 -0.264 0.000 2.351 77 A HA 0.689 5.009 4.320 0.000 0.000 0.257 77 A C 0.574 178.233 177.584 0.124 0.000 1.087 77 A CA 0.420 52.504 52.037 0.078 0.000 0.798 77 A CB 0.422 19.552 19.000 0.216 0.000 1.033 77 A HN 0.616 nan 8.150 nan 0.000 0.488 78 G N 0.388 109.110 108.800 -0.130 0.000 2.519 78 G HA2 0.551 4.511 3.960 0.000 0.000 0.292 78 G HA3 0.551 4.511 3.960 0.000 0.000 0.292 78 G C -1.038 173.367 174.900 -0.823 0.000 1.507 78 G CA -0.782 44.070 45.100 -0.413 0.000 0.806 78 G HN 0.833 nan 8.290 nan 0.000 0.523 79 R N -1.418 118.321 120.500 -1.270 0.000 2.962 79 R HA 0.558 4.898 4.340 0.000 0.000 0.256 79 R C -1.318 174.344 176.300 -1.063 0.000 1.199 79 R CA -0.923 54.464 56.100 -1.189 0.000 1.012 79 R CB 1.553 31.210 30.300 -1.072 0.000 1.289 79 R HN 0.509 nan 8.270 nan 0.000 0.462 80 Y N 0.299 120.427 120.300 -0.287 0.000 2.747 80 Y HA 0.314 4.864 4.550 0.000 0.000 0.362 80 Y C -2.086 173.722 175.900 -0.153 0.000 1.026 80 Y CA -2.164 55.824 58.100 -0.186 0.000 1.135 80 Y CB 0.818 39.190 38.460 -0.145 0.000 1.175 80 Y HN 0.199 nan 8.280 nan 0.000 0.643 81 P HA 0.022 nan 4.420 nan 0.000 0.259 81 P C 0.543 177.856 177.300 0.021 0.000 1.635 81 P CA 0.138 63.187 63.100 -0.085 0.000 1.199 81 P CB 0.272 31.873 31.700 -0.165 0.000 1.850 82 E N 2.453 122.681 120.200 0.047 0.000 2.106 82 E HA -0.213 4.137 4.350 0.000 0.000 0.192 82 E C 1.646 178.294 176.600 0.079 0.000 0.984 82 E CA 0.874 57.304 56.400 0.052 0.000 0.806 82 E CB -0.205 29.518 29.700 0.039 0.000 0.750 82 E HN 0.215 nan 8.360 nan 0.000 0.458 83 K N 0.800 121.264 120.400 0.106 0.000 1.985 83 K HA -0.110 4.210 4.320 0.000 0.000 0.210 83 K C 2.309 179.001 176.600 0.154 0.000 1.047 83 K CA 1.386 57.746 56.287 0.121 0.000 0.932 83 K CB -0.396 32.182 32.500 0.129 0.000 0.716 83 K HN 0.202 nan 8.250 nan 0.000 0.439 84 A N 0.688 123.624 122.820 0.193 0.000 1.908 84 A HA -0.178 4.142 4.320 0.000 0.000 0.218 84 A C 2.190 179.922 177.584 0.248 0.000 1.181 84 A CA 2.247 54.428 52.037 0.239 0.000 0.627 84 A CB -0.753 18.381 19.000 0.224 0.000 0.818 84 A HN 0.399 nan 8.150 nan 0.000 0.445 85 S N -0.336 115.441 115.700 0.127 0.000 2.370 85 S HA -0.167 4.303 4.470 0.000 0.000 0.226 85 S C 1.936 176.648 174.600 0.187 0.000 1.033 85 S CA 1.685 59.952 58.200 0.111 0.000 1.011 85 S CB -0.239 62.984 63.200 0.039 0.000 0.852 85 S HN 0.657 nan 8.310 nan 0.000 0.457 86 K N 1.299 121.788 120.400 0.147 0.000 2.097 86 K HA 0.023 4.343 4.320 0.000 0.000 0.206 86 K C 2.299 178.987 176.600 0.147 0.000 1.049 86 K CA 1.169 57.530 56.287 0.124 0.000 0.933 86 K CB -0.271 32.283 32.500 0.089 0.000 0.717 86 K HN 0.336 nan 8.250 nan 0.000 0.442 87 A N 0.415 123.346 122.820 0.186 0.000 2.066 87 A HA -0.081 4.239 4.320 0.000 0.000 0.218 87 A C 1.733 179.386 177.584 0.115 0.000 1.157 87 A CA 0.982 53.103 52.037 0.139 0.000 0.670 87 A CB -0.434 18.653 19.000 0.145 0.000 0.804 87 A HN 0.156 nan 8.150 nan 0.000 0.453 88 F N -0.255 119.727 119.950 0.053 0.000 2.293 88 F HA 0.079 4.606 4.527 0.000 0.000 0.297 88 F C 1.919 177.749 175.800 0.050 0.000 1.089 88 F CA 0.741 58.774 58.000 0.054 0.000 1.377 88 F CB -0.202 38.837 39.000 0.065 0.000 1.051 88 F HN 0.088 nan 8.300 nan 0.000 0.511 89 L N -0.528 120.818 121.223 0.204 0.000 2.362 89 L HA -0.173 4.167 4.340 0.000 0.000 0.219 89 L C 1.427 178.340 176.870 0.072 0.000 1.134 89 L CA 0.915 55.830 54.840 0.126 0.000 0.807 89 L CB -0.447 41.676 42.059 0.106 0.000 0.927 89 L HN 0.040 nan 8.230 nan 0.000 0.447 90 D N -0.519 119.913 120.400 0.052 0.000 2.216 90 D HA -0.102 4.538 4.640 0.000 0.000 0.208 90 D C 1.911 178.208 176.300 -0.005 0.000 0.960 90 D CA 0.517 54.530 54.000 0.021 0.000 0.861 90 D CB 0.140 40.948 40.800 0.013 0.000 0.985 90 D HN 0.052 nan 8.370 nan 0.000 0.493 91 L N 0.351 121.549 121.223 -0.042 0.000 2.056 91 L HA -0.027 4.313 4.340 0.000 0.000 0.207 91 L C 1.843 178.698 176.870 -0.024 0.000 1.078 91 L CA 1.465 56.257 54.840 -0.081 0.000 0.749 91 L CB -0.460 41.462 42.059 -0.228 0.000 0.901 91 L HN 0.034 nan 8.230 nan 0.000 0.433 92 L N -0.620 120.611 121.223 0.014 0.000 2.056 92 L HA -0.192 4.148 4.340 0.000 0.000 0.207 92 L C 2.586 179.477 176.870 0.034 0.000 1.078 92 L CA 1.592 56.455 54.840 0.039 0.000 0.749 92 L CB -0.578 41.527 42.059 0.076 0.000 0.901 92 L HN 0.415 nan 8.230 nan 0.000 0.433 93 E N 0.481 120.702 120.200 0.034 0.000 2.097 93 E HA -0.312 4.038 4.350 0.000 0.000 0.196 93 E C 1.875 178.490 176.600 0.025 0.000 1.000 93 E CA 1.902 58.321 56.400 0.031 0.000 0.804 93 E CB 0.001 29.718 29.700 0.029 0.000 0.740 93 E HN 0.404 nan 8.360 nan 0.000 0.454 94 N N -0.210 118.500 118.700 0.017 0.000 2.106 94 N HA -0.111 4.629 4.740 0.000 0.000 0.188 94 N C 1.631 177.154 175.510 0.022 0.000 1.029 94 N CA 1.670 54.729 53.050 0.015 0.000 0.848 94 N CB -0.211 38.279 38.487 0.006 0.000 1.007 94 N HN 0.235 nan 8.380 nan 0.000 0.423 95 A N -0.098 122.734 122.820 0.020 0.000 1.902 95 A HA -0.054 4.266 4.320 0.000 0.000 0.217 95 A C 2.275 179.872 177.584 0.021 0.000 1.181 95 A CA 1.490 53.538 52.037 0.019 0.000 0.623 95 A CB -0.841 18.166 19.000 0.012 0.000 0.818 95 A HN 0.189 nan 8.150 nan 0.000 0.443 96 V N -0.117 119.814 119.914 0.028 0.000 2.809 96 V HA -0.105 4.015 4.120 0.000 0.000 0.256 96 V C 2.639 178.768 176.094 0.058 0.000 1.080 96 V CA 1.529 63.852 62.300 0.038 0.000 1.102 96 V CB -1.112 30.735 31.823 0.040 0.000 0.705 96 V HN 0.619 nan 8.190 nan 0.000 0.475 97 G N 0.496 109.326 108.800 0.051 0.000 2.414 97 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 97 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 97 G C 1.338 176.292 174.900 0.090 0.000 1.188 97 G CA 0.946 46.081 45.100 0.058 0.000 0.783 97 G HN 0.602 nan 8.290 nan 0.000 0.537 98 N N 1.108 119.856 118.700 0.081 0.000 2.166 98 N HA -0.067 4.673 4.740 0.000 0.000 0.186 98 N C 2.499 178.114 175.510 0.175 0.000 1.019 98 N CA 0.757 53.878 53.050 0.118 0.000 0.856 98 N CB -0.150 38.383 38.487 0.078 0.000 0.993 98 N HN 0.358 nan 8.380 nan 0.000 0.426 99 A N 1.509 124.411 122.820 0.136 0.000 1.933 99 A HA -0.169 4.151 4.320 0.000 0.000 0.218 99 A C 1.729 179.505 177.584 0.320 0.000 1.175 99 A CA 1.459 53.615 52.037 0.198 0.000 0.628 99 A CB -0.194 18.831 19.000 0.042 0.000 0.814 99 A HN 0.152 nan 8.150 nan 0.000 0.444 100 D N -1.252 119.271 120.400 0.205 0.000 2.091 100 D HA -0.127 4.513 4.640 0.000 0.000 0.199 100 D C 1.618 178.013 176.300 0.159 0.000 0.980 100 D CA 1.618 55.720 54.000 0.170 0.000 0.831 100 D CB -0.657 40.217 40.800 0.124 0.000 0.987 100 D HN 0.667 nan 8.370 nan 0.000 0.460 101 H N 0.688 119.805 119.070 0.077 0.000 2.566 101 H HA -0.022 4.534 4.556 0.000 0.000 0.285 101 H C 1.133 176.490 175.328 0.048 0.000 1.041 101 H CA 1.111 57.189 56.048 0.051 0.000 1.207 101 H CB 0.058 29.848 29.762 0.046 0.000 1.353 101 H HN 0.134 nan 8.280 nan 0.000 0.604 102 Q N -1.409 118.432 119.800 0.067 0.000 2.217 102 Q HA 0.204 4.544 4.340 0.000 0.000 0.217 102 Q C 0.972 176.836 176.000 -0.227 0.000 0.844 102 Q CA 0.267 56.058 55.803 -0.019 0.000 0.957 102 Q CB 1.236 30.123 28.738 0.249 0.000 1.127 102 Q HN 0.613 nan 8.270 nan 0.000 0.503 103 G N 0.578 109.290 108.800 -0.146 0.000 2.157 103 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 103 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 103 G C -0.114 174.649 174.900 -0.228 0.000 0.982 103 G CA -0.145 44.824 45.100 -0.218 0.000 0.650 103 G HN 0.237 nan 8.290 nan 0.000 0.527 104 F N 0.207 120.156 119.950 -0.002 0.000 2.403 104 F HA 0.625 5.152 4.527 0.000 0.000 0.326 104 F C 0.707 176.513 175.800 0.010 0.000 1.099 104 F CA -0.648 57.354 58.000 0.003 0.000 1.036 104 F CB 0.634 39.639 39.000 0.007 0.000 1.336 104 F HN -0.063 nan 8.300 nan 0.000 0.497 105 D N 0.184 120.738 120.400 0.257 0.000 2.499 105 D HA 0.235 4.875 4.640 0.000 0.000 0.225 105 D C 1.115 177.485 176.300 0.115 0.000 1.124 105 D CA -0.095 53.988 54.000 0.138 0.000 0.938 105 D CB 0.553 41.412 40.800 0.099 0.000 1.014 105 D HN 0.572 nan 8.370 nan 0.000 0.517 106 G N 2.840 111.706 108.800 0.110 0.000 2.764 106 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 106 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 106 G C 1.190 176.114 174.900 0.039 0.000 1.259 106 G CA 1.007 46.145 45.100 0.063 0.000 0.793 106 G HN 0.593 nan 8.290 nan 0.000 0.633 107 E N 0.719 120.946 120.200 0.045 0.000 2.147 107 E HA -0.180 4.170 4.350 0.000 0.000 0.199 107 E C 2.732 179.351 176.600 0.032 0.000 1.005 107 E CA 0.969 57.392 56.400 0.038 0.000 0.810 107 E CB -0.290 29.434 29.700 0.040 0.000 0.736 107 E HN 0.471 nan 8.360 nan 0.000 0.460 108 A N 0.736 123.577 122.820 0.036 0.000 2.167 108 A HA 0.018 4.338 4.320 0.000 0.000 0.214 108 A C 1.212 178.807 177.584 0.019 0.000 1.151 108 A CA 0.139 52.195 52.037 0.031 0.000 0.735 108 A CB -0.245 18.779 19.000 0.040 0.000 0.802 108 A HN 0.110 nan 8.150 nan 0.000 0.467 109 M N 1.028 120.631 119.600 0.005 0.000 2.238 109 M HA 0.101 4.581 4.480 0.000 0.000 0.347 109 M C -0.166 176.122 176.300 -0.020 0.000 1.173 109 M CA 0.272 55.556 55.300 -0.027 0.000 1.147 109 M CB 0.759 33.308 32.600 -0.085 0.000 1.547 109 M HN 0.128 nan 8.290 nan 0.000 0.455 110 T N 4.193 118.733 114.554 -0.023 0.000 2.869 110 T HA 0.347 4.697 4.350 0.000 0.000 0.295 110 T C 0.329 175.022 174.700 -0.012 0.000 0.987 110 T CA -0.390 61.703 62.100 -0.012 0.000 1.109 110 T CB 0.263 69.126 68.868 -0.008 0.000 0.932 110 T HN 0.442 nan 8.240 nan 0.000 0.518 111 I N 3.954 124.525 120.570 0.001 0.000 2.293 111 I HA 0.100 4.270 4.170 0.000 0.000 0.299 111 I C 1.697 177.830 176.117 0.026 0.000 1.153 111 I CA -0.032 61.276 61.300 0.013 0.000 1.302 111 I CB 0.325 38.335 38.000 0.018 0.000 1.460 111 I HN 0.707 nan 8.210 nan 0.000 0.552 112 K N 5.465 125.889 120.400 0.039 0.000 2.155 112 K HA -0.065 4.255 4.320 0.000 0.000 0.203 112 K C 0.540 177.229 176.600 0.147 0.000 1.052 112 K CA 1.138 57.464 56.287 0.064 0.000 0.948 112 K CB 0.362 32.889 32.500 0.045 0.000 0.728 112 K HN 0.591 nan 8.250 nan 0.000 0.448 113 H N -1.026 118.061 119.070 0.028 0.000 3.086 113 H HA 0.309 4.865 4.556 0.000 0.000 0.353 113 H C -2.220 173.154 175.328 0.076 0.000 1.134 113 H CA -0.693 55.387 56.048 0.052 0.000 1.248 113 H CB 2.042 31.842 29.762 0.064 0.000 1.878 113 H HN -0.061 nan 8.280 nan 0.000 0.527 114 V N 3.877 123.483 119.914 -0.514 0.000 2.737 114 V HA 0.755 4.875 4.120 0.000 0.000 0.298 114 V C -1.778 174.115 176.094 -0.335 0.000 1.163 114 V CA 0.277 62.392 62.300 -0.308 0.000 0.925 114 V CB 1.172 32.975 31.823 -0.033 0.000 1.037 114 V HN 1.016 nan 8.190 nan 0.000 0.433 115 A N 5.179 127.877 122.820 -0.203 0.000 2.520 115 A HA 1.025 5.345 4.320 0.000 0.000 0.298 115 A C -0.531 177.130 177.584 0.128 0.000 1.051 115 A CA -0.092 51.924 52.037 -0.035 0.000 0.690 115 A CB 1.941 20.974 19.000 0.056 0.000 1.281 115 A HN 2.187 nan 8.150 nan 0.000 0.402 116 A N 1.168 124.037 122.820 0.082 0.000 2.325 116 A HA 0.841 5.162 4.320 0.000 0.000 0.333 116 A C -0.839 176.812 177.584 0.112 0.000 1.155 116 A CA -0.372 51.810 52.037 0.242 0.000 0.814 116 A CB 0.543 19.738 19.000 0.324 0.000 1.206 116 A HN 0.988 nan 8.150 nan 0.000 0.482 117 H N 0.143 119.341 119.070 0.213 0.000 2.771 117 H HA 0.407 4.963 4.556 0.000 0.000 0.361 117 H C -0.669 174.417 175.328 -0.403 0.000 1.108 117 H CA -0.612 55.424 56.048 -0.020 0.000 1.201 117 H CB 1.599 31.333 29.762 -0.046 0.000 1.681 117 H HN 0.648 nan 8.280 nan 0.000 0.534 118 K N 2.655 122.525 120.400 -0.882 0.000 2.292 118 K HA 0.190 4.510 4.320 0.000 0.000 0.290 118 K C 0.100 176.477 176.600 -0.372 0.000 1.083 118 K CA -0.128 55.625 56.287 -0.890 0.000 0.918 118 K CB 0.404 32.165 32.500 -1.231 0.000 1.089 118 K HN 0.441 nan 8.250 nan 0.000 0.473 119 V N 2.963 122.737 119.914 -0.232 0.000 3.406 119 V HA 0.157 4.277 4.120 0.000 0.000 0.263 119 V C 0.966 176.989 176.094 -0.118 0.000 1.172 119 V CA 0.993 63.210 62.300 -0.138 0.000 1.140 119 V CB -0.083 31.680 31.823 -0.100 0.000 0.784 119 V HN 1.042 nan 8.190 nan 0.000 0.467 120 G N -0.431 108.289 108.800 -0.134 0.000 2.344 120 G HA2 0.334 4.294 3.960 0.000 0.000 0.282 120 G HA3 0.334 4.294 3.960 0.000 0.000 0.282 120 G C -1.732 173.113 174.900 -0.091 0.000 1.281 120 G CA -0.676 44.366 45.100 -0.097 0.000 0.877 120 G HN 0.117 nan 8.290 nan 0.000 0.494 121 E N -0.125 120.038 120.200 -0.062 0.000 2.308 121 E HA 0.322 4.672 4.350 0.000 0.000 0.275 121 E C -0.960 175.621 176.600 -0.030 0.000 0.890 121 E CA -0.646 55.724 56.400 -0.050 0.000 0.754 121 E CB 2.723 32.395 29.700 -0.046 0.000 1.207 121 E HN 0.532 nan 8.360 nan 0.000 0.426 122 Q N 3.263 123.050 119.800 -0.022 0.000 2.323 122 Q HA 0.098 4.438 4.340 0.000 0.000 0.257 122 Q C -0.669 175.335 176.000 0.007 0.000 1.022 122 Q CA -0.153 55.647 55.803 -0.005 0.000 0.919 122 Q CB 0.672 29.411 28.738 0.002 0.000 1.220 122 Q HN 0.432 nan 8.270 nan 0.000 0.427 123 Q N 2.064 121.871 119.800 0.012 0.000 2.332 123 Q HA 0.425 4.765 4.340 0.000 0.000 0.263 123 Q C -0.208 175.824 176.000 0.053 0.000 0.979 123 Q CA 0.045 55.864 55.803 0.027 0.000 0.885 123 Q CB 1.304 30.054 28.738 0.021 0.000 1.218 123 Q HN 0.757 nan 8.270 nan 0.000 0.405 124 G N 1.330 110.183 108.800 0.088 0.000 2.574 124 G HA2 0.637 4.597 3.960 0.000 0.000 0.299 124 G HA3 0.637 4.597 3.960 0.000 0.000 0.299 124 G C -1.423 173.573 174.900 0.160 0.000 1.298 124 G CA -0.608 44.576 45.100 0.140 0.000 0.952 124 G HN 0.361 nan 8.290 nan 0.000 0.477 125 R N -0.109 120.466 120.500 0.125 0.000 2.532 125 R HA 0.567 4.907 4.340 0.000 0.000 0.297 125 R C -0.894 175.410 176.300 0.007 0.000 0.984 125 R CA -0.873 55.278 56.100 0.085 0.000 0.884 125 R CB 1.637 31.960 30.300 0.039 0.000 1.182 125 R HN 0.440 nan 8.270 nan 0.000 0.442 126 K N 4.829 125.220 120.400 -0.014 0.000 2.265 126 K HA 0.531 4.851 4.320 0.000 0.000 0.267 126 K C -2.596 173.913 176.600 -0.153 0.000 0.994 126 K CA -2.336 53.811 56.287 -0.234 0.000 0.860 126 K CB 1.399 33.605 32.500 -0.491 0.000 1.099 126 K HN 0.274 nan 8.250 nan 0.000 0.448 127 P HA 0.160 nan 4.420 nan 0.000 0.268 127 P C -0.744 176.495 177.300 -0.102 0.000 1.205 127 P CA -0.169 62.869 63.100 -0.102 0.000 0.771 127 P CB 0.681 32.322 31.700 -0.099 0.000 0.858 128 R N 1.301 121.766 120.500 -0.057 0.000 2.930 128 R HA 0.755 5.095 4.340 0.000 0.000 0.257 128 R C -0.334 175.949 176.300 -0.029 0.000 1.107 128 R CA -1.174 54.901 56.100 -0.041 0.000 0.999 128 R CB 1.159 31.451 30.300 -0.013 0.000 1.209 128 R HN 0.461 nan 8.270 nan 0.000 0.486 129 A N 0.995 123.804 122.820 -0.019 0.000 2.366 129 A HA 0.388 4.708 4.320 0.000 0.000 0.249 129 A C 0.439 178.018 177.584 -0.009 0.000 1.084 129 A CA -0.017 52.012 52.037 -0.014 0.000 0.794 129 A CB 0.059 19.054 19.000 -0.009 0.000 1.034 129 A HN 0.779 nan 8.150 nan 0.000 0.491 130 M N -0.744 118.851 119.600 -0.008 0.000 2.976 130 M HA -0.178 4.302 4.480 0.000 0.000 0.209 130 M C 0.983 177.280 176.300 -0.006 0.000 0.579 130 M CA 1.420 56.717 55.300 -0.005 0.000 0.783 130 M CB -2.716 29.883 32.600 -0.001 0.000 2.807 130 M HN 2.490 nan 8.290 nan 0.000 0.362 131 G N 0.576 109.370 108.800 -0.010 0.000 2.153 131 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 131 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 131 G C 0.144 175.039 174.900 -0.009 0.000 0.994 131 G CA 0.891 45.985 45.100 -0.010 0.000 0.698 131 G HN 0.859 nan 8.290 nan 0.000 0.521 132 R N 0.043 120.538 120.500 -0.007 0.000 2.787 132 R HA 0.850 5.190 4.340 0.000 0.000 0.271 132 R C -0.255 176.041 176.300 -0.006 0.000 0.993 132 R CA 0.086 56.184 56.100 -0.003 0.000 0.993 132 R CB 1.634 31.935 30.300 0.003 0.000 1.155 132 R HN 0.817 nan 8.270 nan 0.000 0.486 133 A N 1.119 123.939 122.820 0.000 0.000 2.413 133 A HA 0.647 4.967 4.320 0.000 0.000 0.307 133 A C -1.093 176.505 177.584 0.024 0.000 1.087 133 A CA -0.560 51.477 52.037 0.001 0.000 0.750 133 A CB 1.739 20.737 19.000 -0.005 0.000 1.296 133 A HN 0.905 nan 8.150 nan 0.000 0.423 134 S N -0.056 115.671 115.700 0.044 0.000 2.618 134 S HA 0.823 5.293 4.470 0.000 0.000 0.277 134 S C -0.035 174.643 174.600 0.129 0.000 1.138 134 S CA -0.180 58.068 58.200 0.080 0.000 0.844 134 S CB 1.214 64.471 63.200 0.095 0.000 1.127 134 S HN 2.171 nan 8.310 nan 0.000 0.474 135 A N 1.147 124.044 122.820 0.128 0.000 2.483 135 A HA 0.430 4.750 4.320 0.000 0.000 0.238 135 A C -0.344 177.408 177.584 0.281 0.000 1.070 135 A CA -0.238 51.891 52.037 0.152 0.000 0.770 135 A CB -0.106 18.944 19.000 0.082 0.000 1.008 135 A HN 1.003 nan 8.150 nan 0.000 0.497 136 W N 4.114 125.412 121.300 -0.002 0.000 1.851 136 W HA 0.184 4.844 4.660 0.000 0.000 0.303 136 W C -1.179 175.338 176.519 -0.004 0.000 0.969 136 W CA -0.789 56.555 57.345 -0.002 0.000 1.537 136 W CB 0.610 30.070 29.460 0.001 0.000 1.682 136 W HN 0.846 nan 8.180 nan 0.000 0.367 137 N N 1.130 119.811 118.700 -0.032 0.000 2.447 137 N HA 0.451 5.191 4.740 0.000 0.000 0.271 137 N C -0.607 174.843 175.510 -0.099 0.000 1.226 137 N CA -0.240 52.787 53.050 -0.038 0.000 0.980 137 N CB 1.467 39.938 38.487 -0.027 0.000 1.206 137 N HN -0.093 nan 8.380 nan 0.000 0.558 138 S N 0.597 116.263 115.700 -0.056 0.000 2.561 138 S HA 0.505 4.975 4.470 0.000 0.000 0.303 138 S C -2.670 171.898 174.600 -0.054 0.000 1.110 138 S CA -1.016 57.148 58.200 -0.060 0.000 1.034 138 S CB 2.184 65.367 63.200 -0.027 0.000 1.010 138 S HN 0.322 nan 8.310 nan 0.000 0.482 139 P HA 0.266 nan 4.420 nan 0.000 0.275 139 P C -0.981 176.291 177.300 -0.046 0.000 1.228 139 P CA -0.388 62.677 63.100 -0.059 0.000 0.786 139 P CB 0.409 32.088 31.700 -0.035 0.000 0.927 140 Q N 0.878 120.636 119.800 -0.070 0.000 2.341 140 Q HA 0.472 4.812 4.340 0.000 0.000 0.268 140 Q C -1.088 174.865 176.000 -0.078 0.000 1.013 140 Q CA -0.802 54.968 55.803 -0.056 0.000 0.798 140 Q CB 1.735 30.439 28.738 -0.057 0.000 1.253 140 Q HN 0.186 nan 8.270 nan 0.000 0.457 141 V N 1.839 121.737 119.914 -0.027 0.000 2.667 141 V HA 0.459 4.579 4.120 0.000 0.000 0.308 141 V C -0.495 175.598 176.094 -0.002 0.000 1.048 141 V CA -0.751 61.548 62.300 -0.001 0.000 0.928 141 V CB 2.071 33.968 31.823 0.124 0.000 1.004 141 V HN 0.675 nan 8.190 nan 0.000 0.444 142 D N 1.039 121.444 120.400 0.008 0.000 2.433 142 D HA 0.748 5.388 4.640 0.000 0.000 0.236 142 D C -1.264 175.060 176.300 0.040 0.000 1.026 142 D CA -0.100 53.892 54.000 -0.015 0.000 0.884 142 D CB 2.317 43.085 40.800 -0.054 0.000 1.384 142 D HN 0.454 nan 8.370 nan 0.000 0.477 143 V N 1.256 121.147 119.914 -0.038 0.000 2.817 143 V HA 0.386 4.506 4.120 0.000 0.000 0.303 143 V C -1.615 174.413 176.094 -0.110 0.000 1.151 143 V CA -0.658 61.621 62.300 -0.034 0.000 0.929 143 V CB 1.883 33.610 31.823 -0.159 0.000 1.030 143 V HN 0.623 nan 8.190 nan 0.000 0.427 144 E N 6.155 126.316 120.200 -0.065 0.000 2.214 144 E HA 0.750 5.100 4.350 0.000 0.000 0.274 144 E C -1.299 175.310 176.600 0.016 0.000 0.977 144 E CA -0.956 55.398 56.400 -0.078 0.000 0.827 144 E CB 2.707 32.349 29.700 -0.096 0.000 1.130 144 E HN 0.516 nan 8.360 nan 0.000 0.394 145 L N 2.817 124.116 121.223 0.127 0.000 2.464 145 L HA 0.515 4.855 4.340 0.000 0.000 0.266 145 L C -1.837 175.144 176.870 0.184 0.000 0.965 145 L CA -0.658 54.245 54.840 0.106 0.000 0.833 145 L CB 1.831 43.907 42.059 0.029 0.000 1.296 145 L HN 0.749 nan 8.230 nan 0.000 0.405 146 I N 6.088 126.747 120.570 0.148 0.000 2.439 146 I HA 0.370 4.540 4.170 0.000 0.000 0.285 146 I C -0.793 175.333 176.117 0.015 0.000 1.021 146 I CA -0.545 60.806 61.300 0.085 0.000 1.091 146 I CB 1.692 39.770 38.000 0.130 0.000 1.242 146 I HN 0.458 nan 8.210 nan 0.000 0.439 147 L N 6.032 127.222 121.223 -0.056 0.000 2.334 147 L HA 0.498 4.838 4.340 0.000 0.000 0.277 147 L C 0.010 176.781 176.870 -0.165 0.000 1.075 147 L CA -0.209 54.570 54.840 -0.102 0.000 0.804 147 L CB 1.422 43.398 42.059 -0.138 0.000 1.174 147 L HN 0.612 nan 8.230 nan 0.000 0.438 148 E N 2.082 122.203 120.200 -0.130 0.000 2.272 148 E HA 0.240 4.590 4.350 0.000 0.000 0.269 148 E C -1.144 175.395 176.600 -0.101 0.000 0.877 148 E CA -0.723 55.600 56.400 -0.127 0.000 0.755 148 E CB 1.688 31.354 29.700 -0.058 0.000 1.192 148 E HN 0.513 nan 8.360 nan 0.000 0.422 149 E N 3.978 124.127 120.200 -0.087 0.000 2.415 149 E HA 0.083 4.433 4.350 0.000 0.000 0.263 149 E C -1.972 174.637 176.600 0.015 0.000 0.995 149 E CA -1.223 55.179 56.400 0.003 0.000 0.915 149 E CB 0.271 30.036 29.700 0.108 0.000 0.951 149 E HN 0.367 nan 8.360 nan 0.000 0.449 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.110 63.100 0.017 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726