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 1rag_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 T N 1.457 115.981 114.554 -0.049 0.000 3.291 2 T HA 0.443 4.793 4.350 -0.000 0.000 0.344 2 T C -0.713 174.086 174.700 0.166 0.000 1.293 2 T CA -0.459 61.666 62.100 0.042 0.000 1.108 2 T CB 0.463 69.370 68.868 0.066 0.000 1.231 2 T HN 0.901 nan 8.240 nan 0.000 0.474 3 H N 3.057 122.102 119.070 -0.042 0.000 5.172 3 H HA -0.103 4.453 4.556 -0.000 0.000 0.156 3 H C 0.782 176.102 175.328 -0.013 0.000 0.434 3 H CA 0.731 56.764 56.048 -0.024 0.000 1.266 3 H CB -1.465 28.282 29.762 -0.024 0.000 1.408 3 H HN 0.627 nan 8.280 nan 0.000 0.990 4 D N 1.361 121.825 120.400 0.106 0.000 2.242 4 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 4 D C 1.231 177.554 176.300 0.038 0.000 1.005 4 D CA 2.507 56.543 54.000 0.059 0.000 0.856 4 D CB -0.060 40.767 40.800 0.044 0.000 1.001 4 D HN 0.852 nan 8.370 nan 0.000 0.452 5 N N -1.060 117.661 118.700 0.035 0.000 6.832 5 N HA -0.316 4.424 4.740 -0.000 0.000 0.417 5 N C -0.357 175.161 175.510 0.014 0.000 0.938 5 N CA 1.680 54.743 53.050 0.022 0.000 1.317 5 N CB -0.419 38.078 38.487 0.017 0.000 0.820 5 N HN 0.346 nan 8.380 nan 0.000 0.305 6 K N -1.521 118.885 120.400 0.009 0.000 2.477 6 K HA 0.378 4.698 4.320 -0.000 0.000 0.208 6 K C 0.629 177.231 176.600 0.002 0.000 1.117 6 K CA -0.017 56.274 56.287 0.006 0.000 1.039 6 K CB 0.205 32.709 32.500 0.006 0.000 0.937 6 K HN 0.316 nan 8.250 nan 0.000 0.570 7 L N 1.687 122.911 121.223 0.002 0.000 2.610 7 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 7 L C 0.399 177.267 176.870 -0.003 0.000 1.149 7 L CA 1.219 56.059 54.840 0.001 0.000 0.872 7 L CB -0.168 41.893 42.059 0.002 0.000 0.992 7 L HN 0.480 nan 8.230 nan 0.000 0.447 8 Q N -0.801 118.996 119.800 -0.006 0.000 3.256 8 Q HA 0.394 4.734 4.340 -0.000 0.000 0.182 8 Q C -0.900 175.096 176.000 -0.007 0.000 0.867 8 Q CA -0.378 55.417 55.803 -0.012 0.000 1.337 8 Q CB -1.014 nan 28.738 nan 0.000 1.538 8 Q HN -0.086 nan 8.270 nan 0.000 0.646 9 V N 1.106 121.018 119.914 -0.003 0.000 3.319 9 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 9 V C 0.765 176.866 176.094 0.012 0.000 1.094 9 V CA -0.188 62.116 62.300 0.007 0.000 1.106 9 V CB 1.632 33.459 31.823 0.008 0.000 1.099 9 V HN 0.907 nan 8.190 nan 0.000 0.476 10 E N 0.180 120.397 120.200 0.028 0.000 2.355 10 E HA 0.646 4.996 4.350 -0.000 0.000 0.261 10 E C -0.267 176.374 176.600 0.068 0.000 0.943 10 E CA -0.839 55.586 56.400 0.042 0.000 0.806 10 E CB 1.687 31.415 29.700 0.046 0.000 1.286 10 E HN 0.949 nan 8.360 nan 0.000 0.424 11 A N 1.747 124.625 122.820 0.097 0.000 2.062 11 A HA -0.161 4.159 4.320 -0.000 0.000 0.330 11 A C 0.233 177.944 177.584 0.212 0.000 0.781 11 A CA 0.851 52.994 52.037 0.177 0.000 1.457 11 A CB -1.510 17.640 19.000 0.251 0.000 0.630 11 A HN 0.477 nan 8.150 nan 0.000 0.241 12 I N 0.400 121.048 120.570 0.131 0.000 2.677 12 I HA 0.677 4.847 4.170 -0.000 0.000 0.305 12 I C 0.310 176.410 176.117 -0.028 0.000 0.988 12 I CA -1.048 60.288 61.300 0.061 0.000 1.260 12 I CB 1.527 39.520 38.000 -0.012 0.000 1.410 12 I HN 0.668 nan 8.210 nan 0.000 0.523 13 K N 4.138 124.436 120.400 -0.170 0.000 2.307 13 K HA 0.550 4.870 4.320 -0.000 0.000 0.263 13 K C -0.508 175.960 176.600 -0.221 0.000 0.973 13 K CA -0.845 55.169 56.287 -0.456 0.000 0.846 13 K CB 1.497 33.514 32.500 -0.805 0.000 1.100 13 K HN 0.868 nan 8.250 nan 0.000 0.438 14 R N 1.495 121.896 120.500 -0.166 0.000 1.324 14 R HA -0.152 4.188 4.340 -0.000 0.000 0.410 14 R C -0.624 175.597 176.300 -0.130 0.000 1.331 14 R CA 1.008 57.101 56.100 -0.012 0.000 1.209 14 R CB -1.200 29.133 30.300 0.055 0.000 3.484 14 R HN 1.322 nan 8.270 nan 0.000 0.489 15 G N 1.671 110.299 108.800 -0.287 0.000 2.352 15 G HA2 0.205 4.165 3.960 -0.000 0.000 0.283 15 G HA3 0.205 4.165 3.960 -0.000 0.000 0.283 15 G C -1.311 173.297 174.900 -0.486 0.000 1.308 15 G CA -0.294 44.417 45.100 -0.648 0.000 0.892 15 G HN 0.588 nan 8.290 nan 0.000 0.504 16 T N -0.049 114.279 114.554 -0.376 0.000 2.823 16 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 16 T C -0.614 174.016 174.700 -0.116 0.000 0.998 16 T CA -0.399 61.579 62.100 -0.203 0.000 0.994 16 T CB 1.872 70.622 68.868 -0.196 0.000 0.960 16 T HN 0.818 nan 8.240 nan 0.000 0.448 17 V N 4.219 124.095 119.914 -0.064 0.000 2.407 17 V HA 0.461 4.580 4.120 -0.000 0.000 0.291 17 V C -0.541 175.530 176.094 -0.039 0.000 1.018 17 V CA -0.759 61.512 62.300 -0.048 0.000 0.842 17 V CB 1.375 33.179 31.823 -0.031 0.000 0.996 17 V HN 0.784 nan 8.190 nan 0.000 0.426 18 I N 4.642 125.186 120.570 -0.043 0.000 2.307 18 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 18 I C -0.251 175.840 176.117 -0.044 0.000 1.021 18 I CA 0.149 61.428 61.300 -0.034 0.000 1.224 18 I CB 1.313 39.290 38.000 -0.038 0.000 1.376 18 I HN 0.569 nan 8.210 nan 0.000 0.470 19 D N 3.229 123.597 120.400 -0.054 0.000 2.450 19 D HA 0.429 5.069 4.640 -0.000 0.000 0.238 19 D C -0.335 175.897 176.300 -0.112 0.000 1.020 19 D CA -0.378 53.538 54.000 -0.140 0.000 1.010 19 D CB 0.812 41.486 40.800 -0.211 0.000 1.342 19 D HN 0.548 nan 8.370 nan 0.000 0.530 20 H N -0.621 118.459 119.070 0.016 0.000 2.880 20 H HA -0.137 4.419 4.556 -0.000 0.000 0.304 20 H C -0.395 174.948 175.328 0.025 0.000 1.259 20 H CA 0.267 56.327 56.048 0.019 0.000 1.153 20 H CB -1.368 28.404 29.762 0.016 0.000 1.395 20 H HN 0.257 nan 8.280 nan 0.000 0.420 21 I N 1.366 121.975 120.570 0.065 0.000 2.441 21 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 21 I C -1.734 174.431 176.117 0.080 0.000 1.049 21 I CA -1.836 59.507 61.300 0.070 0.000 1.381 21 I CB 0.917 38.944 38.000 0.045 0.000 1.409 21 I HN -0.059 nan 8.210 nan 0.000 0.523 22 P HA -0.040 nan 4.420 nan 0.000 0.267 22 P C -0.516 176.827 177.300 0.072 0.000 1.201 22 P CA -0.153 62.995 63.100 0.081 0.000 0.775 22 P CB 0.481 32.232 31.700 0.085 0.000 0.854 23 A N 2.820 125.676 122.820 0.061 0.000 2.531 23 A HA 0.013 4.333 4.320 -0.000 0.000 0.236 23 A C 0.897 178.517 177.584 0.061 0.000 1.062 23 A CA 0.254 52.323 52.037 0.053 0.000 0.760 23 A CB -0.505 18.520 19.000 0.041 0.000 0.995 23 A HN 0.691 nan 8.150 nan 0.000 0.501 24 Q N -0.494 119.342 119.800 0.060 0.000 2.305 24 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 24 Q C 0.899 176.961 176.000 0.103 0.000 0.663 24 Q CA 1.581 57.427 55.803 0.072 0.000 1.389 24 Q CB -1.595 27.175 28.738 0.054 0.000 1.566 24 Q HN 0.809 nan 8.270 nan 0.000 0.755 25 I N -1.040 119.593 120.570 0.105 0.000 2.852 25 I HA -0.001 4.169 4.170 -0.000 0.000 0.264 25 I C 2.454 178.629 176.117 0.097 0.000 1.179 25 I CA 1.455 62.825 61.300 0.116 0.000 1.480 25 I CB -1.439 36.642 38.000 0.136 0.000 1.111 25 I HN 0.227 nan 8.210 nan 0.000 0.441 26 G N 1.179 110.038 108.800 0.097 0.000 2.491 26 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 26 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 26 G C 1.713 176.673 174.900 0.100 0.000 1.180 26 G CA 0.770 45.921 45.100 0.084 0.000 0.774 26 G HN 0.323 nan 8.290 nan 0.000 0.562 27 F N 1.870 121.819 119.950 -0.001 0.000 2.171 27 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 27 F C 2.730 178.515 175.800 -0.025 0.000 1.090 27 F CA 1.708 59.702 58.000 -0.010 0.000 1.293 27 F CB -0.068 38.926 39.000 -0.010 0.000 1.013 27 F HN 0.026 nan 8.300 nan 0.000 0.486 28 K N 0.385 120.810 120.400 0.041 0.000 2.020 28 K HA -0.230 4.089 4.320 -0.000 0.000 0.212 28 K C 2.116 178.586 176.600 -0.217 0.000 1.050 28 K CA 2.174 58.398 56.287 -0.105 0.000 0.929 28 K CB -0.904 31.548 32.500 -0.080 0.000 0.714 28 K HN 0.361 nan 8.250 nan 0.000 0.443 29 L N 0.863 122.021 121.223 -0.109 0.000 2.042 29 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 29 L C 2.449 179.306 176.870 -0.022 0.000 1.076 29 L CA 0.682 55.537 54.840 0.024 0.000 0.749 29 L CB -0.522 41.565 42.059 0.047 0.000 0.893 29 L HN 0.156 nan 8.230 nan 0.000 0.432 30 L N -0.072 121.063 121.223 -0.147 0.000 2.012 30 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 30 L C 2.916 179.628 176.870 -0.263 0.000 1.073 30 L CA 2.327 57.051 54.840 -0.193 0.000 0.748 30 L CB -1.598 40.302 42.059 -0.264 0.000 0.891 30 L HN 0.424 nan 8.230 nan 0.000 0.431 31 S N -0.692 114.743 115.700 -0.441 0.000 2.335 31 S HA -0.158 4.312 4.470 -0.000 0.000 0.217 31 S C 2.065 176.498 174.600 -0.278 0.000 1.032 31 S CA 0.625 58.588 58.200 -0.395 0.000 0.985 31 S CB -0.953 61.941 63.200 -0.511 0.000 0.896 31 S HN 0.198 nan 8.310 nan 0.000 0.445 32 L N 0.423 121.443 121.223 -0.339 0.000 2.043 32 L HA 0.103 4.443 4.340 -0.000 0.000 0.212 32 L C 1.407 177.946 176.870 -0.552 0.000 1.075 32 L CA 1.633 56.172 54.840 -0.502 0.000 0.752 32 L CB -0.795 40.796 42.059 -0.779 0.000 0.891 32 L HN 0.338 nan 8.230 nan 0.000 0.432 33 F N -0.496 119.368 119.950 -0.144 0.000 2.684 33 F HA 0.206 4.733 4.527 -0.000 0.000 0.298 33 F C 0.743 176.494 175.800 -0.081 0.000 1.120 33 F CA -0.794 57.151 58.000 -0.092 0.000 1.332 33 F CB -0.219 38.730 39.000 -0.085 0.000 0.986 33 F HN -0.184 nan 8.300 nan 0.000 0.524 34 K N 0.801 121.201 120.400 -0.001 0.000 3.213 34 K HA -0.223 4.097 4.320 -0.000 0.000 0.266 34 K C 0.857 177.456 176.600 -0.003 0.000 0.911 34 K CA 0.367 56.642 56.287 -0.021 0.000 0.684 34 K CB -2.003 30.488 32.500 -0.015 0.000 1.402 34 K HN 0.499 nan 8.250 nan 0.000 0.465 35 L N -0.334 120.886 121.223 -0.005 0.000 2.551 35 L HA -0.083 4.257 4.340 -0.000 0.000 0.228 35 L C 1.955 178.809 176.870 -0.026 0.000 1.153 35 L CA 1.566 56.401 54.840 -0.010 0.000 0.851 35 L CB -0.370 41.680 42.059 -0.015 0.000 0.959 35 L HN 0.366 nan 8.230 nan 0.000 0.451 36 T N -4.812 109.722 114.554 -0.033 0.000 3.060 36 T HA 0.070 4.420 4.350 -0.000 0.000 0.249 36 T C 0.818 175.505 174.700 -0.022 0.000 1.079 36 T CA -0.153 61.928 62.100 -0.031 0.000 1.013 36 T CB 0.028 68.871 68.868 -0.041 0.000 0.975 36 T HN 0.246 nan 8.240 nan 0.000 0.518 37 E N 2.158 122.346 120.200 -0.019 0.000 2.201 37 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 37 E C -0.372 176.222 176.600 -0.010 0.000 1.228 37 E CA -0.181 56.212 56.400 -0.013 0.000 1.305 37 E CB 0.364 30.057 29.700 -0.012 0.000 1.381 37 E HN 0.301 nan 8.360 nan 0.000 0.475 38 T N -0.465 114.082 114.554 -0.012 0.000 2.821 38 T HA 0.154 4.503 4.350 -0.000 0.000 0.306 38 T C -0.676 174.017 174.700 -0.012 0.000 1.313 38 T CA -0.520 61.572 62.100 -0.013 0.000 1.012 38 T CB 1.894 70.750 68.868 -0.020 0.000 1.298 38 T HN 0.003 nan 8.240 nan 0.000 0.502 39 D N 0.378 120.771 120.400 -0.012 0.000 2.379 39 D HA 0.242 4.882 4.640 -0.000 0.000 0.208 39 D C 0.267 176.559 176.300 -0.013 0.000 1.065 39 D CA 0.204 54.198 54.000 -0.010 0.000 0.848 39 D CB 0.436 41.232 40.800 -0.006 0.000 0.949 39 D HN 0.279 nan 8.370 nan 0.000 0.509 40 Q N 0.511 120.299 119.800 -0.021 0.000 2.368 40 Q HA 0.250 4.590 4.340 -0.000 0.000 0.237 40 Q C 0.303 176.287 176.000 -0.027 0.000 0.987 40 Q CA -0.040 55.746 55.803 -0.028 0.000 0.896 40 Q CB 0.681 29.392 28.738 -0.044 0.000 1.241 40 Q HN 0.126 nan 8.270 nan 0.000 0.485 41 R N 1.235 121.720 120.500 -0.026 0.000 2.442 41 R HA 0.333 4.673 4.340 -0.000 0.000 0.291 41 R C -0.074 176.209 176.300 -0.029 0.000 1.069 41 R CA 0.017 56.105 56.100 -0.020 0.000 1.022 41 R CB 0.204 30.496 30.300 -0.014 0.000 0.976 41 R HN 0.483 nan 8.270 nan 0.000 0.443 42 I N 1.554 122.111 120.570 -0.021 0.000 2.474 42 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 42 I C -0.029 176.080 176.117 -0.012 0.000 1.005 42 I CA -0.491 60.795 61.300 -0.024 0.000 1.113 42 I CB 2.370 40.358 38.000 -0.021 0.000 1.289 42 I HN 0.432 nan 8.210 nan 0.000 0.436 43 T N 6.581 121.127 114.554 -0.012 0.000 2.824 43 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 43 T C -0.410 174.289 174.700 -0.002 0.000 0.993 43 T CA -0.386 61.712 62.100 -0.003 0.000 0.967 43 T CB 1.365 70.233 68.868 -0.001 0.000 0.960 43 T HN 0.260 nan 8.240 nan 0.000 0.441 44 I N 1.534 122.109 120.570 0.008 0.000 2.545 44 I HA 0.668 4.838 4.170 -0.000 0.000 0.292 44 I C 0.349 176.475 176.117 0.015 0.000 1.040 44 I CA -1.036 60.272 61.300 0.013 0.000 1.068 44 I CB 2.362 40.381 38.000 0.031 0.000 1.251 44 I HN 0.744 nan 8.210 nan 0.000 0.424 45 G N 5.763 114.570 108.800 0.010 0.000 2.544 45 G HA2 0.723 4.683 3.960 -0.000 0.000 0.313 45 G HA3 0.723 4.683 3.960 -0.000 0.000 0.313 45 G C -1.457 173.451 174.900 0.014 0.000 1.316 45 G CA -0.323 44.782 45.100 0.008 0.000 0.944 45 G HN 0.248 nan 8.290 nan 0.000 0.489 46 L N 1.946 123.179 121.223 0.016 0.000 2.365 46 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 46 L C 0.122 177.000 176.870 0.012 0.000 1.000 46 L CA -0.832 54.021 54.840 0.021 0.000 0.819 46 L CB 1.560 43.635 42.059 0.026 0.000 1.284 46 L HN 0.636 nan 8.230 nan 0.000 0.418 47 N N 2.921 121.630 118.700 0.015 0.000 2.681 47 N HA -0.188 4.552 4.740 -0.000 0.000 0.259 47 N C -1.015 174.501 175.510 0.010 0.000 1.066 47 N CA 0.670 53.728 53.050 0.013 0.000 0.717 47 N CB -0.856 37.635 38.487 0.007 0.000 0.885 47 N HN 0.440 nan 8.380 nan 0.000 0.547 48 L N 0.775 122.004 121.223 0.010 0.000 2.358 48 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 48 L C -1.682 175.195 176.870 0.011 0.000 1.032 48 L CA -1.766 53.078 54.840 0.006 0.000 0.805 48 L CB 1.440 43.498 42.059 -0.002 0.000 1.253 48 L HN 0.000 nan 8.230 nan 0.000 0.452 49 P HA 0.217 nan 4.420 nan 0.000 0.285 49 P C -0.942 176.373 177.300 0.024 0.000 1.259 49 P CA -0.119 62.992 63.100 0.017 0.000 0.794 49 P CB 2.127 33.835 31.700 0.013 0.000 0.940 50 S N 1.122 116.845 115.700 0.040 0.000 2.661 50 S HA 0.598 5.068 4.470 -0.000 0.000 0.268 50 S C -0.377 174.268 174.600 0.074 0.000 1.162 50 S CA -0.339 57.897 58.200 0.060 0.000 0.817 50 S CB 0.440 63.689 63.200 0.082 0.000 1.141 50 S HN 0.617 nan 8.310 nan 0.000 0.477 51 G N 1.680 110.541 108.800 0.102 0.000 2.163 51 G HA2 0.135 4.095 3.960 -0.000 0.000 0.239 51 G HA3 0.135 4.095 3.960 -0.000 0.000 0.239 51 G C -0.309 174.627 174.900 0.060 0.000 1.148 51 G CA 0.165 45.316 45.100 0.084 0.000 0.880 51 G HN 0.558 nan 8.290 nan 0.000 0.466 52 E N 1.999 122.210 120.200 0.018 0.000 2.168 52 E HA 0.024 4.373 4.350 -0.000 0.000 0.254 52 E C 0.744 177.350 176.600 0.009 0.000 1.228 52 E CA 0.325 56.734 56.400 0.015 0.000 0.956 52 E CB 0.729 30.432 29.700 0.005 0.000 1.031 52 E HN 0.661 nan 8.360 nan 0.000 0.441 53 M N 0.220 119.843 119.600 0.038 0.000 2.114 53 M HA 0.109 4.589 4.480 -0.000 0.000 0.325 53 M C 1.070 177.396 176.300 0.043 0.000 0.946 53 M CA 0.908 56.235 55.300 0.045 0.000 1.137 53 M CB 0.723 33.373 32.600 0.082 0.000 2.041 53 M HN 0.592 nan 8.290 nan 0.000 0.692 54 G N 2.161 110.987 108.800 0.044 0.000 4.365 54 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.214 54 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.214 54 G C 0.239 175.161 174.900 0.036 0.000 1.450 54 G CA 0.296 45.416 45.100 0.034 0.000 0.937 54 G HN 0.468 nan 8.290 nan 0.000 0.625 55 R N 1.339 121.861 120.500 0.037 0.000 2.513 55 R HA 0.631 4.971 4.340 -0.000 0.000 0.301 55 R C -0.033 176.293 176.300 0.043 0.000 0.968 55 R CA -0.226 55.894 56.100 0.033 0.000 0.872 55 R CB 1.112 31.427 30.300 0.025 0.000 1.177 55 R HN 0.763 nan 8.270 nan 0.000 0.444 56 K N 1.558 121.981 120.400 0.038 0.000 2.263 56 K HA 0.564 4.884 4.320 -0.000 0.000 0.249 56 K C -1.259 175.355 176.600 0.023 0.000 1.076 56 K CA -1.048 55.264 56.287 0.041 0.000 0.884 56 K CB 1.617 34.145 32.500 0.046 0.000 1.394 56 K HN 0.255 nan 8.250 nan 0.000 0.476 57 D N -0.006 120.405 120.400 0.019 0.000 2.477 57 D HA 0.569 5.208 4.640 -0.000 0.000 0.234 57 D C -1.264 175.031 176.300 -0.009 0.000 1.048 57 D CA -0.504 53.506 54.000 0.016 0.000 0.959 57 D CB 2.165 42.988 40.800 0.039 0.000 1.408 57 D HN 0.546 nan 8.370 nan 0.000 0.496 58 L N 0.378 121.595 121.223 -0.011 0.000 2.506 58 L HA 0.600 4.940 4.340 -0.000 0.000 0.257 58 L C -1.819 175.041 176.870 -0.017 0.000 0.964 58 L CA -0.553 54.269 54.840 -0.031 0.000 0.836 58 L CB 1.953 43.980 42.059 -0.052 0.000 1.384 58 L HN 0.371 nan 8.230 nan 0.000 0.410 59 I N 3.473 124.028 120.570 -0.025 0.000 2.499 59 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 59 I C -1.001 175.095 176.117 -0.036 0.000 1.048 59 I CA -0.611 60.675 61.300 -0.023 0.000 1.062 59 I CB 2.174 40.161 38.000 -0.023 0.000 1.238 59 I HN 0.517 nan 8.210 nan 0.000 0.426 60 K N 7.490 127.868 120.400 -0.036 0.000 2.413 60 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 60 K C -1.205 175.359 176.600 -0.060 0.000 0.946 60 K CA -0.497 55.761 56.287 -0.048 0.000 0.823 60 K CB 2.343 34.824 32.500 -0.033 0.000 1.109 60 K HN 0.455 nan 8.250 nan 0.000 0.427 61 I N 2.572 123.086 120.570 -0.092 0.000 2.411 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 61 I C -0.038 175.987 176.117 -0.154 0.000 1.012 61 I CA -0.732 60.505 61.300 -0.107 0.000 1.119 61 I CB 1.612 39.544 38.000 -0.113 0.000 1.261 61 I HN 0.454 nan 8.210 nan 0.000 0.448 62 E N 4.607 124.732 120.200 -0.125 0.000 2.373 62 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 62 E C 0.348 176.840 176.600 -0.181 0.000 1.073 62 E CA -0.126 56.185 56.400 -0.149 0.000 0.894 62 E CB 0.424 30.070 29.700 -0.090 0.000 1.008 62 E HN 0.628 nan 8.360 nan 0.000 0.420 63 N N -0.624 117.945 118.700 -0.218 0.000 2.853 63 N HA -0.206 4.533 4.740 -0.000 0.000 0.239 63 N C -0.622 174.761 175.510 -0.212 0.000 0.967 63 N CA 0.898 53.853 53.050 -0.159 0.000 0.973 63 N CB -0.820 37.636 38.487 -0.051 0.000 1.104 63 N HN 0.351 nan 8.380 nan 0.000 0.602 64 T N 0.635 114.996 114.554 -0.322 0.000 2.837 64 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 64 T C -0.455 173.950 174.700 -0.491 0.000 0.984 64 T CA -0.045 61.917 62.100 -0.231 0.000 1.049 64 T CB 0.773 69.551 68.868 -0.151 0.000 0.947 64 T HN 0.070 nan 8.240 nan 0.000 0.472 65 F N 3.703 123.642 119.950 -0.019 0.000 2.500 65 F HA 0.423 4.950 4.527 -0.000 0.000 0.349 65 F C -0.310 175.478 175.800 -0.019 0.000 1.127 65 F CA -1.379 56.609 58.000 -0.020 0.000 0.998 65 F CB 0.970 39.958 39.000 -0.019 0.000 1.237 65 F HN 0.358 nan 8.300 nan 0.000 0.439 66 L N 1.014 122.273 121.223 0.059 0.000 2.289 66 L HA 0.924 5.264 4.340 -0.000 0.000 0.285 66 L C -0.090 176.808 176.870 0.047 0.000 1.049 66 L CA -0.094 54.765 54.840 0.031 0.000 0.804 66 L CB 1.506 43.551 42.059 -0.024 0.000 1.195 66 L HN 0.404 nan 8.230 nan 0.000 0.428 67 S N 0.367 116.091 115.700 0.039 0.000 2.636 67 S HA 0.490 4.960 4.470 -0.000 0.000 0.268 67 S C 0.004 174.614 174.600 0.016 0.000 1.159 67 S CA 0.235 58.454 58.200 0.033 0.000 0.815 67 S CB 1.432 64.669 63.200 0.062 0.000 1.130 67 S HN 0.889 nan 8.310 nan 0.000 0.471 68 E N 0.968 121.175 120.200 0.012 0.000 4.201 68 E HA -0.332 4.017 4.350 -0.000 0.000 0.197 68 E C 0.429 177.030 176.600 0.001 0.000 1.283 68 E CA 3.094 59.498 56.400 0.006 0.000 2.240 68 E CB -1.464 28.240 29.700 0.008 0.000 1.878 68 E HN 0.812 nan 8.360 nan 0.000 0.315 69 D N -0.249 120.153 120.400 0.003 0.000 2.327 69 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 69 D C 1.834 178.128 176.300 -0.010 0.000 0.989 69 D CA 0.894 54.896 54.000 0.004 0.000 0.873 69 D CB -0.284 40.525 40.800 0.016 0.000 0.955 69 D HN 0.426 nan 8.370 nan 0.000 0.515 70 Q N 0.449 120.237 119.800 -0.020 0.000 2.079 70 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 70 Q C 2.127 178.053 176.000 -0.123 0.000 0.974 70 Q CA 1.117 56.882 55.803 -0.063 0.000 0.840 70 Q CB 0.023 28.733 28.738 -0.048 0.000 0.898 70 Q HN 0.203 nan 8.270 nan 0.000 0.430 71 V N 1.317 121.185 119.914 -0.077 0.000 2.407 71 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 71 V C 1.299 177.350 176.094 -0.072 0.000 1.055 71 V CA 1.858 64.111 62.300 -0.078 0.000 1.049 71 V CB -0.387 31.417 31.823 -0.033 0.000 0.662 71 V HN 0.322 nan 8.190 nan 0.000 0.455 72 D N -0.748 119.626 120.400 -0.044 0.000 2.224 72 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 72 D C 2.182 178.474 176.300 -0.013 0.000 0.965 72 D CA 0.668 54.657 54.000 -0.020 0.000 0.852 72 D CB -0.136 40.663 40.800 -0.001 0.000 0.947 72 D HN 0.355 nan 8.370 nan 0.000 0.494 73 Q N -0.175 119.597 119.800 -0.046 0.000 2.437 73 Q HA 0.062 4.402 4.340 -0.000 0.000 0.210 73 Q C 1.645 177.602 176.000 -0.072 0.000 0.972 73 Q CA 0.456 56.256 55.803 -0.006 0.000 0.903 73 Q CB -0.019 28.708 28.738 -0.019 0.000 0.967 73 Q HN 0.328 nan 8.270 nan 0.000 0.486 74 L N -1.321 119.809 121.223 -0.154 0.000 2.554 74 L HA 0.149 4.489 4.340 -0.000 0.000 0.226 74 L C 1.956 178.888 176.870 0.103 0.000 1.137 74 L CA 0.426 55.225 54.840 -0.068 0.000 0.863 74 L CB -0.428 41.554 42.059 -0.128 0.000 0.985 74 L HN 0.131 nan 8.230 nan 0.000 0.451 75 A N 0.541 123.397 122.820 0.061 0.000 2.067 75 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 75 A C 2.083 179.669 177.584 0.003 0.000 1.158 75 A CA 1.038 53.096 52.037 0.035 0.000 0.661 75 A CB -0.250 18.754 19.000 0.007 0.000 0.801 75 A HN 0.290 nan 8.150 nan 0.000 0.452 76 L N -2.071 119.110 121.223 -0.069 0.000 2.313 76 L HA -0.045 4.294 4.340 -0.000 0.000 0.214 76 L C 1.869 178.557 176.870 -0.303 0.000 1.119 76 L CA 1.487 56.167 54.840 -0.266 0.000 0.809 76 L CB -1.819 39.910 42.059 -0.551 0.000 0.933 76 L HN 0.544 nan 8.230 nan 0.000 0.449 77 Y N -0.212 120.149 120.300 0.101 0.000 2.522 77 Y HA 0.415 4.965 4.550 -0.000 0.000 0.277 77 Y C 1.431 177.376 175.900 0.076 0.000 1.104 77 Y CA 0.351 58.512 58.100 0.101 0.000 1.260 77 Y CB 0.175 38.722 38.460 0.145 0.000 1.151 77 Y HN 0.062 nan 8.280 nan 0.000 0.539 78 A N 0.679 123.631 122.820 0.220 0.000 3.453 78 A HA 0.353 4.673 4.320 -0.000 0.000 0.262 78 A C -2.165 175.471 177.584 0.086 0.000 1.026 78 A CA -0.805 51.314 52.037 0.137 0.000 0.938 78 A CB 0.054 19.129 19.000 0.126 0.000 1.246 78 A HN 0.017 nan 8.150 nan 0.000 0.546 79 P HA -0.100 nan 4.420 nan 0.000 0.229 79 P C 0.534 177.854 177.300 0.032 0.000 1.160 79 P CA 1.086 64.207 63.100 0.036 0.000 0.777 79 P CB 0.331 32.042 31.700 0.019 0.000 0.814 80 Q N -0.591 119.236 119.800 0.044 0.000 2.186 80 Q HA 0.411 4.751 4.340 -0.000 0.000 0.241 80 Q C 0.414 176.459 176.000 0.075 0.000 0.849 80 Q CA -0.538 55.289 55.803 0.039 0.000 1.053 80 Q CB 0.719 29.472 28.738 0.025 0.000 1.146 80 Q HN 0.142 nan 8.270 nan 0.000 0.475 81 A N 0.429 123.298 122.820 0.082 0.000 2.259 81 A HA 0.643 4.963 4.320 -0.000 0.000 0.278 81 A C 0.044 177.684 177.584 0.092 0.000 1.107 81 A CA -0.032 52.068 52.037 0.104 0.000 0.828 81 A CB 0.757 19.794 19.000 0.062 0.000 1.111 81 A HN 0.127 nan 8.150 nan 0.000 0.498 82 T N 0.011 114.623 114.554 0.096 0.000 2.886 82 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 82 T C -1.054 173.669 174.700 0.038 0.000 1.012 82 T CA -0.346 61.800 62.100 0.076 0.000 0.982 82 T CB 1.517 70.461 68.868 0.126 0.000 1.018 82 T HN 0.472 nan 8.240 nan 0.000 0.451 83 V N 4.183 124.113 119.914 0.027 0.000 2.284 83 V HA 0.335 4.455 4.120 -0.000 0.000 0.274 83 V C -0.091 176.020 176.094 0.028 0.000 1.023 83 V CA -1.040 61.268 62.300 0.014 0.000 0.808 83 V CB 0.575 32.401 31.823 0.004 0.000 1.035 83 V HN 0.773 nan 8.190 nan 0.000 0.445 84 N N 4.139 122.854 118.700 0.025 0.000 2.529 84 N HA 0.376 5.116 4.740 -0.000 0.000 0.278 84 N C -0.171 175.372 175.510 0.054 0.000 1.146 84 N CA -0.372 52.701 53.050 0.039 0.000 0.980 84 N CB 1.980 40.485 38.487 0.030 0.000 1.124 84 N HN 0.581 nan 8.380 nan 0.000 0.458 85 R N 2.173 122.732 120.500 0.097 0.000 2.437 85 R HA 0.488 4.827 4.340 -0.000 0.000 0.310 85 R C -1.352 175.060 176.300 0.187 0.000 0.955 85 R CA -0.528 55.691 56.100 0.199 0.000 0.851 85 R CB 0.631 31.066 30.300 0.225 0.000 1.161 85 R HN 0.413 nan 8.270 nan 0.000 0.446 86 I N 2.869 123.573 120.570 0.223 0.000 2.509 86 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 86 I C -1.040 175.200 176.117 0.204 0.000 1.020 86 I CA -0.315 61.071 61.300 0.143 0.000 1.088 86 I CB 2.197 40.228 38.000 0.052 0.000 1.267 86 I HN 0.675 nan 8.210 nan 0.000 0.430 87 D N 4.544 125.007 120.400 0.104 0.000 2.990 87 D HA 0.291 4.931 4.640 -0.000 0.000 0.227 87 D C -0.450 175.848 176.300 -0.004 0.000 1.249 87 D CA -0.294 53.746 54.000 0.068 0.000 0.891 87 D CB 0.962 41.786 40.800 0.040 0.000 1.647 87 D HN 0.495 nan 8.370 nan 0.000 0.530 88 N N 3.652 122.303 118.700 -0.082 0.000 2.705 88 N HA -0.271 4.469 4.740 -0.000 0.000 0.255 88 N C -0.497 174.998 175.510 -0.025 0.000 1.008 88 N CA 0.741 53.725 53.050 -0.109 0.000 0.742 88 N CB -0.475 38.011 38.487 -0.001 0.000 0.906 88 N HN 0.631 nan 8.380 nan 0.000 0.541 89 Y N -3.061 117.265 120.300 0.043 0.000 4.819 89 Y HA -0.294 4.256 4.550 -0.000 0.000 0.230 89 Y C 0.472 176.394 175.900 0.037 0.000 1.009 89 Y CA 1.331 59.454 58.100 0.038 0.000 1.971 89 Y CB -1.217 37.264 38.460 0.035 0.000 1.587 89 Y HN 0.310 nan 8.280 nan 0.000 0.587 90 E N -0.280 119.994 120.200 0.123 0.000 2.199 90 E HA 0.467 4.816 4.350 -0.000 0.000 0.269 90 E C -0.273 176.371 176.600 0.072 0.000 0.899 90 E CA -0.887 55.569 56.400 0.093 0.000 0.772 90 E CB 2.134 31.878 29.700 0.073 0.000 1.155 90 E HN -0.107 nan 8.360 nan 0.000 0.408 91 V N 3.836 123.790 119.914 0.066 0.000 2.266 91 V HA -0.048 4.072 4.120 -0.000 0.000 0.240 91 V C 1.396 177.520 176.094 0.050 0.000 1.225 91 V CA 0.369 62.705 62.300 0.059 0.000 1.237 91 V CB 0.175 32.029 31.823 0.051 0.000 1.343 91 V HN 0.481 nan 8.190 nan 0.000 0.496 92 V N 4.047 123.992 119.914 0.051 0.000 3.510 92 V HA 0.347 4.467 4.120 -0.000 0.000 0.270 92 V C 1.026 177.137 176.094 0.028 0.000 1.201 92 V CA 1.329 63.647 62.300 0.031 0.000 1.166 92 V CB -0.304 31.529 31.823 0.017 0.000 0.825 92 V HN 0.825 nan 8.190 nan 0.000 0.484 93 G N 0.241 109.067 108.800 0.043 0.000 2.717 93 G HA2 0.403 4.362 3.960 -0.000 0.000 0.300 93 G HA3 0.403 4.362 3.960 -0.000 0.000 0.300 93 G C -1.382 173.545 174.900 0.045 0.000 1.424 93 G CA -0.748 44.375 45.100 0.038 0.000 1.033 93 G HN 0.119 nan 8.290 nan 0.000 0.577 94 K N 1.373 121.794 120.400 0.035 0.000 2.413 94 K HA 0.687 5.007 4.320 -0.000 0.000 0.257 94 K C -0.406 176.212 176.600 0.030 0.000 0.946 94 K CA -0.668 55.641 56.287 0.036 0.000 0.823 94 K CB 2.059 34.581 32.500 0.036 0.000 1.109 94 K HN 0.713 nan 8.250 nan 0.000 0.427 95 S N 2.653 118.370 115.700 0.029 0.000 2.704 95 S HA 0.647 5.117 4.470 -0.000 0.000 0.296 95 S C -0.553 174.060 174.600 0.022 0.000 1.138 95 S CA -1.166 57.047 58.200 0.022 0.000 0.875 95 S CB 2.038 65.249 63.200 0.018 0.000 1.151 95 S HN 0.545 nan 8.310 nan 0.000 0.500 96 R N -0.304 120.206 120.500 0.016 0.000 2.807 96 R HA 0.593 4.933 4.340 -0.000 0.000 0.276 96 R C -3.194 173.111 176.300 0.008 0.000 0.979 96 R CA -2.250 53.860 56.100 0.017 0.000 0.928 96 R CB 0.887 31.197 30.300 0.016 0.000 1.191 96 R HN 0.378 nan 8.270 nan 0.000 0.471 97 P HA 0.096 nan 4.420 nan 0.000 0.271 97 P C -0.815 176.485 177.300 0.000 0.000 1.226 97 P CA 0.289 63.388 63.100 -0.001 0.000 0.765 97 P CB 0.884 32.584 31.700 -0.001 0.000 0.835 98 S N 2.303 118.002 115.700 -0.002 0.000 2.654 98 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 98 S C -0.175 174.424 174.600 -0.003 0.000 1.180 98 S CA -0.593 57.605 58.200 -0.003 0.000 1.021 98 S CB 0.465 63.663 63.200 -0.002 0.000 1.018 98 S HN 0.319 nan 8.310 nan 0.000 0.532 99 L N 5.032 126.250 121.223 -0.008 0.000 2.418 99 L HA 0.308 4.648 4.340 -0.000 0.000 0.274 99 L C -1.869 175.002 176.870 0.002 0.000 1.135 99 L CA -1.092 53.742 54.840 -0.010 0.000 0.870 99 L CB 0.097 42.141 42.059 -0.026 0.000 1.154 99 L HN 0.395 nan 8.230 nan 0.000 0.462 100 P HA 0.129 nan 4.420 nan 0.000 0.276 100 P C -0.495 176.821 177.300 0.028 0.000 1.252 100 P CA -0.444 62.671 63.100 0.026 0.000 0.802 100 P CB 0.663 32.389 31.700 0.043 0.000 1.035 101 E N 0.379 120.596 120.200 0.027 0.000 2.489 101 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 101 E C 0.491 177.117 176.600 0.042 0.000 1.057 101 E CA 0.026 56.443 56.400 0.027 0.000 0.866 101 E CB 0.319 30.029 29.700 0.017 0.000 0.916 101 E HN 0.288 nan 8.360 nan 0.000 0.500 102 R N 0.362 120.897 120.500 0.059 0.000 2.594 102 R HA 0.491 4.831 4.340 -0.000 0.000 0.265 102 R C -1.739 174.628 176.300 0.112 0.000 1.070 102 R CA -0.560 55.587 56.100 0.079 0.000 0.909 102 R CB 1.712 32.044 30.300 0.054 0.000 1.243 102 R HN 0.056 nan 8.270 nan 0.000 0.455 103 I N 2.594 123.261 120.570 0.162 0.000 2.439 103 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 103 I C -1.045 175.203 176.117 0.219 0.000 1.021 103 I CA -0.656 60.763 61.300 0.198 0.000 1.091 103 I CB 2.110 40.237 38.000 0.212 0.000 1.242 103 I HN 0.483 nan 8.210 nan 0.000 0.439 104 D N 4.961 125.473 120.400 0.186 0.000 2.272 104 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 104 D C 0.547 176.938 176.300 0.153 0.000 0.990 104 D CA -0.193 53.904 54.000 0.162 0.000 0.931 104 D CB 0.864 41.733 40.800 0.116 0.000 1.195 104 D HN 0.499 nan 8.370 nan 0.000 0.477 105 N N -0.325 118.456 118.700 0.134 0.000 2.886 105 N HA -0.223 4.517 4.740 -0.000 0.000 0.223 105 N C 1.027 176.569 175.510 0.052 0.000 0.828 105 N CA 0.993 54.095 53.050 0.087 0.000 1.180 105 N CB -0.773 37.746 38.487 0.054 0.000 0.972 105 N HN 0.250 nan 8.380 nan 0.000 0.616 106 V N 1.022 120.961 119.914 0.042 0.000 3.235 106 V HA 0.152 4.272 4.120 -0.000 0.000 0.259 106 V C 1.207 177.305 176.094 0.007 0.000 1.133 106 V CA 0.754 63.023 62.300 -0.053 0.000 1.128 106 V CB 0.002 31.733 31.823 -0.153 0.000 0.757 106 V HN 0.130 nan 8.190 nan 0.000 0.469 107 L N -1.016 120.254 121.223 0.078 0.000 2.331 107 L HA 0.565 4.904 4.340 -0.000 0.000 0.268 107 L C -0.765 176.156 176.870 0.086 0.000 1.015 107 L CA -0.602 54.244 54.840 0.011 0.000 0.807 107 L CB 1.971 43.926 42.059 -0.173 0.000 1.293 107 L HN -0.222 nan 8.230 nan 0.000 0.451 108 V N 0.174 120.096 119.914 0.012 0.000 2.531 108 V HA 0.168 4.288 4.120 -0.000 0.000 0.301 108 V C -0.391 175.772 176.094 0.115 0.000 1.034 108 V CA -0.855 61.516 62.300 0.118 0.000 0.865 108 V CB 1.734 33.605 31.823 0.080 0.000 0.995 108 V HN 0.875 nan 8.190 nan 0.000 0.424 109 C N 8.960 128.454 119.300 0.323 0.000 2.648 109 C HA 0.211 4.671 4.460 -0.000 0.000 0.406 109 C C 0.012 175.069 174.990 0.111 0.000 1.406 109 C CA -0.762 58.476 59.018 0.367 0.000 1.610 109 C CB 0.132 28.038 27.740 0.277 0.000 2.451 109 C HN 0.833 nan 8.230 nan 0.000 0.608 110 P HA -0.085 nan 4.420 nan 0.000 0.234 110 P C 0.027 177.206 177.300 -0.202 0.000 1.167 110 P CA 0.790 63.684 63.100 -0.343 0.000 0.763 110 P CB -0.187 31.136 31.700 -0.629 0.000 0.835 111 N N 0.686 119.364 118.700 -0.037 0.000 2.401 111 N HA 0.036 4.776 4.740 -0.000 0.000 0.255 111 N C 0.890 176.553 175.510 0.255 0.000 1.110 111 N CA 0.045 53.211 53.050 0.193 0.000 0.949 111 N CB 0.325 39.062 38.487 0.416 0.000 1.110 111 N HN -0.172 nan 8.380 nan 0.000 0.490 112 S N 2.919 118.698 115.700 0.133 0.000 2.420 112 S HA -0.188 4.282 4.470 -0.000 0.000 0.237 112 S C 1.298 175.984 174.600 0.143 0.000 1.023 112 S CA 1.084 59.324 58.200 0.067 0.000 0.991 112 S CB -0.261 62.942 63.200 0.006 0.000 0.792 112 S HN 0.717 nan 8.310 nan 0.000 0.488 113 N N 0.387 119.177 118.700 0.150 0.000 2.280 113 N HA 0.113 4.853 4.740 -0.000 0.000 0.192 113 N C 0.147 175.733 175.510 0.127 0.000 1.109 113 N CA -0.303 52.819 53.050 0.121 0.000 0.855 113 N CB -0.142 38.399 38.487 0.089 0.000 0.974 113 N HN 0.419 nan 8.380 nan 0.000 0.482 114 C N 0.051 119.448 119.300 0.162 0.000 2.703 114 C HA 0.128 4.588 4.460 -0.000 0.000 0.411 114 C C 2.175 177.150 174.990 -0.026 0.000 1.290 114 C CA -0.503 58.548 59.018 0.054 0.000 2.054 114 C CB -0.719 27.026 27.740 0.007 0.000 2.732 114 C HN 0.487 nan 8.230 nan 0.000 0.650 115 I N 3.404 123.915 120.570 -0.099 0.000 3.226 115 I HA 0.001 4.171 4.170 -0.000 0.000 0.277 115 I C 2.387 178.337 176.117 -0.279 0.000 1.243 115 I CA 1.730 62.947 61.300 -0.139 0.000 1.459 115 I CB 0.000 37.931 38.000 -0.116 0.000 1.093 115 I HN 0.881 nan 8.210 nan 0.000 0.453 116 S N -0.966 114.478 115.700 -0.427 0.000 2.440 116 S HA -0.256 4.214 4.470 -0.000 0.000 0.238 116 S C 1.856 176.256 174.600 -0.335 0.000 1.010 116 S CA 1.426 59.328 58.200 -0.497 0.000 0.972 116 S CB -1.045 61.902 63.200 -0.421 0.000 0.774 116 S HN 0.623 nan 8.310 nan 0.000 0.501 117 H N 1.924 120.948 119.070 -0.077 0.000 2.299 117 H HA 0.234 4.790 4.556 -0.000 0.000 0.302 117 H C 2.410 177.707 175.328 -0.051 0.000 1.078 117 H CA 1.236 57.258 56.048 -0.043 0.000 1.323 117 H CB -0.331 29.417 29.762 -0.024 0.000 1.381 117 H HN 0.569 nan 8.280 nan 0.000 0.498 118 A N 0.472 123.314 122.820 0.037 0.000 2.239 118 A HA -0.007 4.313 4.320 -0.000 0.000 0.209 118 A C 0.216 177.780 177.584 -0.032 0.000 1.171 118 A CA 0.636 52.677 52.037 0.007 0.000 0.768 118 A CB 0.081 19.081 19.000 0.000 0.000 0.790 118 A HN 0.319 nan 8.150 nan 0.000 0.478 119 E N -1.559 118.599 120.200 -0.069 0.000 2.429 119 E HA 0.280 4.630 4.350 -0.000 0.000 0.276 119 E C -2.681 173.878 176.600 -0.069 0.000 0.953 119 E CA -2.003 54.351 56.400 -0.078 0.000 0.787 119 E CB 0.716 30.345 29.700 -0.119 0.000 1.307 119 E HN -0.158 nan 8.360 nan 0.000 0.458 120 P HA -0.034 nan 4.420 nan 0.000 0.311 120 P C -0.342 176.946 177.300 -0.021 0.000 1.543 120 P CA 0.503 63.588 63.100 -0.026 0.000 0.766 120 P CB -0.301 31.390 31.700 -0.015 0.000 1.711 121 V N -3.909 115.978 119.914 -0.045 0.000 2.864 121 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 121 V C -0.003 176.093 176.094 0.004 0.000 1.073 121 V CA -1.084 61.210 62.300 -0.009 0.000 0.956 121 V CB 2.191 33.971 31.823 -0.071 0.000 1.023 121 V HN 0.060 nan 8.190 nan 0.000 0.435 122 S N 2.041 117.781 115.700 0.066 0.000 2.690 122 S HA 0.728 5.198 4.470 -0.000 0.000 0.291 122 S C 0.226 174.902 174.600 0.126 0.000 1.138 122 S CA -0.082 58.161 58.200 0.071 0.000 1.013 122 S CB 1.331 64.570 63.200 0.066 0.000 1.053 122 S HN 1.753 nan 8.310 nan 0.000 0.539 123 S N 0.760 116.539 115.700 0.132 0.000 2.593 123 S HA 0.623 5.093 4.470 -0.000 0.000 0.269 123 S C -0.029 174.662 174.600 0.151 0.000 1.334 123 S CA -0.625 57.681 58.200 0.177 0.000 1.015 123 S CB 0.776 64.147 63.200 0.285 0.000 0.912 123 S HN 0.952 nan 8.310 nan 0.000 0.541 124 S N 0.452 116.156 115.700 0.007 0.000 2.562 124 S HA 0.663 5.132 4.470 -0.000 0.000 0.274 124 S C -1.940 172.459 174.600 -0.336 0.000 1.160 124 S CA -0.717 57.462 58.200 -0.034 0.000 0.933 124 S CB 0.320 63.471 63.200 -0.082 0.000 1.100 124 S HN 0.569 nan 8.310 nan 0.000 0.468 125 F N 2.317 122.299 119.950 0.054 0.000 2.540 125 F HA 0.717 5.244 4.527 -0.000 0.000 0.317 125 F C 0.451 176.273 175.800 0.037 0.000 1.104 125 F CA -0.590 57.446 58.000 0.060 0.000 0.913 125 F CB 1.994 41.048 39.000 0.089 0.000 1.170 125 F HN 0.702 nan 8.300 nan 0.000 0.450 126 A N 2.895 125.788 122.820 0.122 0.000 2.331 126 A HA 0.679 4.999 4.320 -0.000 0.000 0.283 126 A C -0.677 176.979 177.584 0.119 0.000 1.142 126 A CA -0.490 51.598 52.037 0.085 0.000 0.812 126 A CB 0.403 19.421 19.000 0.029 0.000 1.074 126 A HN 0.543 nan 8.150 nan 0.000 0.497 127 V N 3.485 123.450 119.914 0.086 0.000 2.539 127 V HA 0.689 4.809 4.120 -0.000 0.000 0.292 127 V C 0.417 176.530 176.094 0.032 0.000 1.045 127 V CA -0.385 61.953 62.300 0.064 0.000 0.945 127 V CB 1.083 32.932 31.823 0.044 0.000 0.993 127 V HN 1.119 nan 8.190 nan 0.000 0.464 128 R N 2.921 123.431 120.500 0.016 0.000 2.710 128 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 128 R C -0.963 175.327 176.300 -0.018 0.000 1.021 128 R CA -1.103 54.997 56.100 -0.000 0.000 0.889 128 R CB 1.472 31.776 30.300 0.006 0.000 1.243 128 R HN 0.524 nan 8.270 nan 0.000 0.464 129 K N 2.156 122.544 120.400 -0.020 0.000 6.402 129 K HA -0.155 4.165 4.320 -0.000 0.000 0.650 129 K C -0.797 175.776 176.600 -0.045 0.000 1.670 129 K CA 0.148 56.419 56.287 -0.026 0.000 1.619 129 K CB 0.193 32.683 32.500 -0.017 0.000 1.825 129 K HN 0.792 nan 8.250 nan 0.000 0.338 130 R N 3.740 124.217 120.500 -0.039 0.000 2.643 130 R HA 0.124 4.464 4.340 -0.000 0.000 0.270 130 R C 1.361 177.633 176.300 -0.047 0.000 1.061 130 R CA 1.545 57.616 56.100 -0.048 0.000 1.107 130 R CB 0.158 30.439 30.300 -0.032 0.000 0.999 130 R HN 1.000 nan 8.270 nan 0.000 0.460 131 A N 3.621 126.406 122.820 -0.058 0.000 3.371 131 A HA -0.440 3.880 4.320 -0.000 0.000 0.235 131 A C 1.189 178.756 177.584 -0.028 0.000 0.430 131 A CA 2.563 54.574 52.037 -0.043 0.000 1.104 131 A CB -2.159 16.826 19.000 -0.024 0.000 1.350 131 A HN 0.978 nan 8.150 nan 0.000 0.660 132 N N 0.345 119.033 118.700 -0.020 0.000 2.521 132 N HA 0.291 5.031 4.740 -0.000 0.000 0.188 132 N C -0.493 175.022 175.510 0.007 0.000 1.146 132 N CA 1.036 54.084 53.050 -0.003 0.000 0.893 132 N CB -0.134 38.352 38.487 -0.001 0.000 0.975 132 N HN 0.609 nan 8.380 nan 0.000 0.451 133 D N 0.382 120.771 120.400 -0.018 0.000 3.554 133 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 133 D C -0.580 175.707 176.300 -0.023 0.000 1.171 133 D CA -0.019 53.965 54.000 -0.026 0.000 0.783 133 D CB -1.104 39.776 40.800 0.132 0.000 0.558 133 D HN 0.105 nan 8.370 nan 0.000 0.257 134 I N -0.360 120.100 120.570 -0.184 0.000 3.384 134 I HA -0.067 4.103 4.170 -0.000 0.000 0.354 134 I C 1.232 177.344 176.117 -0.007 0.000 1.101 134 I CA 1.037 62.225 61.300 -0.187 0.000 1.738 134 I CB -1.239 36.499 38.000 -0.436 0.000 1.174 134 I HN 0.511 nan 8.210 nan 0.000 0.442 135 A N 7.979 130.812 122.820 0.022 0.000 2.355 135 A HA 0.906 5.226 4.320 -0.000 0.000 0.324 135 A C -0.511 177.132 177.584 0.097 0.000 1.117 135 A CA -0.706 51.379 52.037 0.079 0.000 0.785 135 A CB 1.576 20.610 19.000 0.057 0.000 1.254 135 A HN 0.643 nan 8.150 nan 0.000 0.453 136 L N 1.336 122.658 121.223 0.165 0.000 2.385 136 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 136 L C -0.219 176.880 176.870 0.382 0.000 0.990 136 L CA -0.468 54.528 54.840 0.260 0.000 0.821 136 L CB 2.240 44.413 42.059 0.189 0.000 1.279 136 L HN 0.672 nan 8.230 nan 0.000 0.412 137 K N 1.720 122.324 120.400 0.339 0.000 2.274 137 K HA 0.367 4.687 4.320 -0.000 0.000 0.262 137 K C -0.858 175.784 176.600 0.070 0.000 0.961 137 K CA -0.558 55.843 56.287 0.191 0.000 0.833 137 K CB 1.954 34.475 32.500 0.035 0.000 1.102 137 K HN 0.602 nan 8.250 nan 0.000 0.436 138 C N 4.073 123.362 119.300 -0.019 0.000 2.648 138 C HA 0.043 4.503 4.460 -0.000 0.000 0.419 138 C C 2.040 176.845 174.990 -0.309 0.000 1.352 138 C CA 0.056 58.779 59.018 -0.492 0.000 1.816 138 C CB -0.266 27.405 27.740 -0.116 0.000 2.598 138 C HN 0.995 nan 8.230 nan 0.000 0.598 139 K N 3.184 123.325 120.400 -0.432 0.000 2.063 139 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 139 K C 0.988 177.336 176.600 -0.421 0.000 1.048 139 K CA 2.186 58.221 56.287 -0.420 0.000 0.928 139 K CB -0.187 31.960 32.500 -0.588 0.000 0.713 139 K HN 0.894 nan 8.250 nan 0.000 0.442 140 Y N 0.160 120.365 120.300 -0.159 0.000 2.163 140 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 140 Y C 2.726 178.585 175.900 -0.068 0.000 1.112 140 Y CA 1.107 59.147 58.100 -0.102 0.000 1.104 140 Y CB -0.552 37.845 38.460 -0.105 0.000 1.016 140 Y HN 0.362 nan 8.280 nan 0.000 0.497 141 C N -0.333 119.032 119.300 0.107 0.000 2.618 141 C HA 0.216 4.676 4.460 -0.000 0.000 0.264 141 C C 0.719 175.727 174.990 0.030 0.000 1.334 141 C CA -0.217 58.849 59.018 0.080 0.000 1.731 141 C CB -1.373 26.439 27.740 0.121 0.000 1.852 141 C HN 0.635 nan 8.230 nan 0.000 0.566 142 E N -0.182 120.012 120.200 -0.011 0.000 2.476 142 E HA -0.232 4.118 4.350 -0.000 0.000 0.251 142 E C -0.363 176.197 176.600 -0.068 0.000 1.130 142 E CA 0.672 57.044 56.400 -0.046 0.000 0.736 142 E CB -0.990 28.684 29.700 -0.044 0.000 1.298 142 E HN 0.654 nan 8.360 nan 0.000 0.400 143 K N 1.242 121.591 120.400 -0.085 0.000 2.185 143 K HA 0.320 4.640 4.320 -0.000 0.000 0.269 143 K C -0.636 175.660 176.600 -0.506 0.000 0.987 143 K CA -0.421 55.695 56.287 -0.284 0.000 0.865 143 K CB 1.299 33.682 32.500 -0.196 0.000 1.090 143 K HN 0.158 nan 8.250 nan 0.000 0.450 144 E N 3.306 123.180 120.200 -0.543 0.000 2.156 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.279 144 E C -1.109 175.170 176.600 -0.534 0.000 0.965 144 E CA -0.484 55.689 56.400 -0.378 0.000 0.789 144 E CB 0.525 30.127 29.700 -0.163 0.000 1.098 144 E HN 0.343 nan 8.360 nan 0.000 0.397 145 F N 1.038 121.054 119.950 0.109 0.000 2.631 145 F HA 0.342 4.870 4.527 0.000 0.000 0.328 145 F C 0.415 176.252 175.800 0.061 0.000 1.067 145 F CA -0.974 57.072 58.000 0.076 0.000 0.969 145 F CB 1.791 40.835 39.000 0.072 0.000 1.332 145 F HN 0.240 nan 8.300 nan 0.000 0.490 146 S N 0.528 116.379 115.700 0.252 0.000 2.565 146 S HA 0.109 4.579 4.470 -0.000 0.000 0.274 146 S C 1.292 175.975 174.600 0.139 0.000 1.309 146 S CA -0.517 57.784 58.200 0.169 0.000 1.043 146 S CB 0.223 63.482 63.200 0.099 0.000 0.939 146 S HN 0.797 nan 8.310 nan 0.000 0.504 147 H N 5.629 124.709 119.070 0.016 0.000 2.387 147 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 147 H C 1.417 176.712 175.328 -0.055 0.000 1.099 147 H CA 2.108 58.132 56.048 -0.041 0.000 1.315 147 H CB -0.771 28.957 29.762 -0.056 0.000 1.380 147 H HN 0.774 nan 8.280 nan 0.000 0.513 148 N N 1.512 119.821 118.700 -0.652 0.000 2.223 148 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 148 N C 1.985 177.370 175.510 -0.208 0.000 1.016 148 N CA 1.359 54.125 53.050 -0.475 0.000 0.863 148 N CB -0.584 37.674 38.487 -0.383 0.000 0.983 148 N HN 0.272 nan 8.380 nan 0.000 0.429 149 V N 1.388 121.232 119.914 -0.117 0.000 2.379 149 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 149 V C 2.645 178.662 176.094 -0.128 0.000 1.044 149 V CA 0.927 63.178 62.300 -0.083 0.000 1.036 149 V CB -0.355 31.461 31.823 -0.011 0.000 0.664 149 V HN 0.077 nan 8.190 nan 0.000 0.453 150 V N -0.277 119.549 119.914 -0.147 0.000 2.594 150 V HA -0.168 3.952 4.120 -0.000 0.000 0.253 150 V C 1.970 177.963 176.094 -0.169 0.000 1.069 150 V CA 1.477 63.643 62.300 -0.224 0.000 1.082 150 V CB -0.496 31.132 31.823 -0.325 0.000 0.680 150 V HN 0.451 nan 8.190 nan 0.000 0.469 151 L N -0.267 120.875 121.223 -0.136 0.000 2.645 151 L HA 0.164 4.504 4.340 -0.000 0.000 0.235 151 L C 1.933 178.767 176.870 -0.062 0.000 1.150 151 L CA 0.649 55.437 54.840 -0.086 0.000 0.911 151 L CB -0.278 41.720 42.059 -0.101 0.000 1.077 151 L HN 0.304 nan 8.230 nan 0.000 0.438 152 A N -0.844 121.931 122.820 -0.075 0.000 1.984 152 A HA 0.243 4.563 4.320 -0.000 0.000 0.203 152 A C 0.635 178.190 177.584 -0.048 0.000 1.292 152 A CA 0.448 52.454 52.037 -0.053 0.000 0.782 152 A CB 0.248 19.213 19.000 -0.058 0.000 0.924 152 A HN 0.456 nan 8.150 nan 0.000 0.475 153 N N 0.000 118.659 118.700 -0.068 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 153 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667