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 2oc8_1_C DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SSGGPLLCPA GHAVGLFRAA VCTRGVAKAV DFIPVENLET DATA SEQUENCE TM 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.993 176.000 -0.011 0.000 1.003 28 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 28 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 29 V N 1.233 121.140 119.914 -0.011 0.000 3.178 29 V HA 0.159 4.279 4.120 -0.000 0.000 0.306 29 V C 0.545 176.631 176.094 -0.012 0.000 1.107 29 V CA 0.459 62.753 62.300 -0.010 0.000 1.195 29 V CB 0.891 32.708 31.823 -0.009 0.000 0.993 29 V HN 0.268 nan 8.190 nan 0.000 0.493 30 E N 1.031 121.224 120.200 -0.011 0.000 2.222 30 E HA 0.565 4.915 4.350 -0.000 0.000 0.267 30 E C -0.025 176.569 176.600 -0.010 0.000 0.884 30 E CA -0.484 55.910 56.400 -0.012 0.000 0.764 30 E CB 2.117 31.811 29.700 -0.010 0.000 1.169 30 E HN 0.882 nan 8.360 nan 0.000 0.413 31 G N 1.612 110.405 108.800 -0.011 0.000 2.367 31 G HA2 0.197 4.157 3.960 -0.000 0.000 0.314 31 G HA3 0.197 4.157 3.960 -0.000 0.000 0.314 31 G C 0.119 175.019 174.900 0.001 0.000 1.130 31 G CA -0.279 44.817 45.100 -0.008 0.000 0.864 31 G HN 0.472 nan 8.290 nan 0.000 0.486 32 E N 0.038 120.243 120.200 0.009 0.000 2.276 32 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 32 E C 0.629 177.252 176.600 0.039 0.000 0.983 32 E CA 0.290 56.704 56.400 0.024 0.000 0.861 32 E CB 0.653 30.367 29.700 0.024 0.000 0.817 32 E HN 0.226 nan 8.360 nan 0.000 0.485 33 V N 2.104 122.034 119.914 0.028 0.000 2.384 33 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 33 V C -0.710 175.387 176.094 0.006 0.000 1.020 33 V CA -0.788 61.533 62.300 0.034 0.000 0.850 33 V CB 1.448 33.290 31.823 0.032 0.000 0.987 33 V HN 0.035 nan 8.190 nan 0.000 0.436 34 Q N 4.015 123.816 119.800 0.002 0.000 2.271 34 Q HA 0.583 4.923 4.340 -0.000 0.000 0.258 34 Q C -0.566 175.393 176.000 -0.070 0.000 0.936 34 Q CA -0.172 55.606 55.803 -0.043 0.000 0.909 34 Q CB 2.143 30.843 28.738 -0.063 0.000 1.253 34 Q HN 0.666 nan 8.270 nan 0.000 0.440 35 I N 3.525 124.037 120.570 -0.097 0.000 2.281 35 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 35 I C -0.028 175.970 176.117 -0.199 0.000 1.085 35 I CA -0.730 60.490 61.300 -0.132 0.000 1.257 35 I CB -0.011 37.919 38.000 -0.117 0.000 1.430 35 I HN 0.383 nan 8.210 nan 0.000 0.489 36 V N 3.264 122.991 119.914 -0.311 0.000 3.096 36 V HA 0.908 5.028 4.120 -0.000 0.000 0.319 36 V C 0.037 175.783 176.094 -0.580 0.000 1.082 36 V CA -0.343 61.694 62.300 -0.438 0.000 1.022 36 V CB 1.837 33.350 31.823 -0.516 0.000 1.103 36 V HN 0.762 nan 8.190 nan 0.000 0.455 37 S N 0.568 115.991 115.700 -0.461 0.000 2.543 37 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 37 S C -0.437 174.101 174.600 -0.104 0.000 1.149 37 S CA -0.060 57.965 58.200 -0.292 0.000 0.866 37 S CB 1.354 64.469 63.200 -0.142 0.000 1.111 37 S HN 1.793 nan 8.310 nan 0.000 0.457 38 T N -0.247 114.352 114.554 0.074 0.000 2.864 38 T HA 0.821 5.171 4.350 -0.000 0.000 0.276 38 T C 1.550 176.291 174.700 0.068 0.000 1.006 38 T CA -0.340 61.824 62.100 0.107 0.000 0.970 38 T CB 0.458 69.448 68.868 0.203 0.000 1.420 38 T HN 1.305 nan 8.240 nan 0.000 0.601 39 A N 0.424 123.279 122.820 0.058 0.000 1.929 39 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 39 A C 2.394 180.007 177.584 0.049 0.000 1.176 39 A CA 1.807 53.868 52.037 0.040 0.000 0.628 39 A CB -1.580 17.437 19.000 0.029 0.000 0.816 39 A HN 0.965 nan 8.150 nan 0.000 0.444 40 T N -1.559 113.033 114.554 0.064 0.000 2.978 40 T HA 0.161 4.511 4.350 -0.000 0.000 0.262 40 T C 0.842 175.592 174.700 0.083 0.000 1.063 40 T CA 0.775 62.911 62.100 0.062 0.000 1.140 40 T CB -0.226 68.673 68.868 0.051 0.000 0.886 40 T HN 0.770 nan 8.240 nan 0.000 0.470 41 Q N -0.183 119.695 119.800 0.130 0.000 2.831 41 Q HA 0.671 5.011 4.340 -0.000 0.000 0.322 41 Q C -1.746 174.398 176.000 0.241 0.000 0.923 41 Q CA -1.149 54.762 55.803 0.179 0.000 0.767 41 Q CB 1.494 30.343 28.738 0.186 0.000 1.469 41 Q HN 0.032 nan 8.270 nan 0.000 0.496 42 T N 0.804 115.521 114.554 0.273 0.000 2.909 42 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 42 T C -1.175 173.729 174.700 0.340 0.000 1.073 42 T CA -0.474 61.712 62.100 0.144 0.000 0.999 42 T CB 0.876 69.760 68.868 0.026 0.000 1.098 42 T HN 0.594 nan 8.240 nan 0.000 0.477 43 F N -0.514 119.439 119.950 0.004 0.000 3.461 43 F HA 0.804 5.331 4.527 -0.000 0.000 0.328 43 F C -2.175 173.636 175.800 0.018 0.000 1.160 43 F CA -1.611 56.396 58.000 0.011 0.000 0.879 43 F CB 0.621 39.619 39.000 -0.003 0.000 1.559 43 F HN 0.408 nan 8.300 nan 0.000 0.510 44 L N 0.868 122.209 121.223 0.197 0.000 2.301 44 L HA 0.955 5.294 4.340 -0.000 0.000 0.264 44 L C -0.659 176.321 176.870 0.183 0.000 1.016 44 L CA -1.259 53.638 54.840 0.094 0.000 0.821 44 L CB 1.870 44.004 42.059 0.126 0.000 1.346 44 L HN 0.989 nan 8.230 nan 0.000 0.429 45 A N 0.166 123.066 122.820 0.134 0.000 2.498 45 A HA 0.873 5.193 4.320 -0.000 0.000 0.298 45 A C -0.985 176.709 177.584 0.182 0.000 1.075 45 A CA -0.438 51.729 52.037 0.217 0.000 0.714 45 A CB 2.024 21.156 19.000 0.219 0.000 1.299 45 A HN 0.581 nan 8.150 nan 0.000 0.407 46 T N 0.925 115.625 114.554 0.243 0.000 2.937 46 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 46 T C -0.749 174.117 174.700 0.277 0.000 0.991 46 T CA -0.241 61.988 62.100 0.215 0.000 0.990 46 T CB 0.692 69.680 68.868 0.200 0.000 0.991 46 T HN 0.713 nan 8.240 nan 0.000 0.440 47 C N 4.618 124.029 119.300 0.185 0.000 2.464 47 C HA 0.559 5.019 4.460 -0.000 0.000 0.370 47 C C 0.338 175.458 174.990 0.216 0.000 1.267 47 C CA -0.695 58.428 59.018 0.175 0.000 1.781 47 C CB -1.850 25.943 27.740 0.088 0.000 2.431 47 C HN 0.715 nan 8.230 nan 0.000 0.556 48 I N 4.344 125.124 120.570 0.350 0.000 2.500 48 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 48 I C -0.608 175.718 176.117 0.349 0.000 1.063 48 I CA -0.324 61.157 61.300 0.302 0.000 1.062 48 I CB 1.407 39.566 38.000 0.265 0.000 1.223 48 I HN 0.609 nan 8.210 nan 0.000 0.435 49 N N 4.878 123.693 118.700 0.191 0.000 2.727 49 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 49 N C 0.910 176.514 175.510 0.157 0.000 1.040 49 N CA 1.382 54.531 53.050 0.166 0.000 0.712 49 N CB -1.020 37.579 38.487 0.187 0.000 0.912 49 N HN 1.179 nan 8.380 nan 0.000 0.545 50 G N -3.074 105.789 108.800 0.105 0.000 2.270 50 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 50 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 50 G C 0.187 175.102 174.900 0.026 0.000 0.982 50 G CA 0.717 45.856 45.100 0.064 0.000 0.628 50 G HN 0.650 nan 8.290 nan 0.000 0.544 51 V N 0.347 120.263 119.914 0.003 0.000 2.612 51 V HA 0.581 4.701 4.120 -0.000 0.000 0.301 51 V C 0.775 176.665 176.094 -0.340 0.000 1.046 51 V CA -0.413 61.723 62.300 -0.273 0.000 0.946 51 V CB 1.796 33.203 31.823 -0.694 0.000 1.003 51 V HN 0.590 nan 8.190 nan 0.000 0.459 52 C N 5.924 125.059 119.300 -0.275 0.000 2.203 52 C HA 0.595 5.055 4.460 -0.000 0.000 0.325 52 C C -0.425 174.555 174.990 -0.017 0.000 1.156 52 C CA -1.012 57.994 59.018 -0.020 0.000 1.597 52 C CB -1.462 26.360 27.740 0.138 0.000 2.148 52 C HN 0.812 nan 8.230 nan 0.000 0.472 53 W N 3.915 125.332 121.300 0.194 0.000 2.375 53 W HA 0.667 5.327 4.660 -0.000 0.000 0.336 53 W C 0.701 177.317 176.519 0.162 0.000 1.160 53 W CA -0.141 57.282 57.345 0.131 0.000 1.266 53 W CB 1.159 30.664 29.460 0.075 0.000 1.195 53 W HN 0.654 nan 8.180 nan 0.000 0.599 54 T N -0.553 114.218 114.554 0.362 0.000 2.700 54 T HA 0.377 4.727 4.350 -0.000 0.000 0.307 54 T C -1.398 173.381 174.700 0.130 0.000 1.580 54 T CA -0.831 61.440 62.100 0.285 0.000 0.992 54 T CB 0.367 69.497 68.868 0.438 0.000 1.577 54 T HN 0.544 nan 8.240 nan 0.000 0.496 55 V N 2.743 122.655 119.914 -0.004 0.000 2.530 55 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 55 V C 1.209 177.147 176.094 -0.260 0.000 1.048 55 V CA -0.302 61.876 62.300 -0.203 0.000 0.997 55 V CB 0.400 31.879 31.823 -0.574 0.000 0.987 55 V HN 0.938 nan 8.190 nan 0.000 0.477 56 Y N 4.625 124.810 120.300 -0.193 0.000 2.207 56 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 56 Y C 2.429 178.237 175.900 -0.152 0.000 1.156 56 Y CA 2.464 60.484 58.100 -0.133 0.000 1.182 56 Y CB -0.168 38.263 38.460 -0.050 0.000 0.979 56 Y HN 0.920 nan 8.280 nan 0.000 0.521 57 H N -2.273 116.777 119.070 -0.033 0.000 2.562 57 H HA 0.176 4.732 4.556 -0.000 0.000 0.272 57 H C 1.556 176.678 175.328 -0.342 0.000 1.019 57 H CA 0.802 56.770 56.048 -0.132 0.000 1.160 57 H CB -0.213 29.503 29.762 -0.075 0.000 1.334 57 H HN 0.482 nan 8.280 nan 0.000 0.611 58 G N 0.125 108.476 108.800 -0.748 0.000 2.907 58 G HA2 0.217 4.177 3.960 -0.000 0.000 0.200 58 G HA3 0.217 4.177 3.960 -0.000 0.000 0.200 58 G C 1.653 176.133 174.900 -0.700 0.000 1.101 58 G CA 0.437 44.766 45.100 -1.285 0.000 0.806 58 G HN 0.476 nan 8.290 nan 0.000 0.640 59 A N -0.353 122.264 122.820 -0.338 0.000 1.901 59 A HA 0.526 4.846 4.320 -0.000 0.000 0.210 59 A C 1.971 179.444 177.584 -0.186 0.000 1.208 59 A CA 1.722 53.791 52.037 0.053 0.000 0.644 59 A CB -0.744 18.399 19.000 0.239 0.000 0.863 59 A HN 1.819 nan 8.150 nan 0.000 0.454 60 G N -1.146 107.310 108.800 -0.573 0.000 2.552 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 60 G C 0.878 175.405 174.900 -0.623 0.000 1.174 60 G CA 1.365 45.867 45.100 -0.996 0.000 0.955 60 G HN 1.323 nan 8.290 nan 0.000 0.546 61 T N -0.992 113.418 114.554 -0.241 0.000 3.044 61 T HA 0.480 4.830 4.350 -0.000 0.000 0.260 61 T C 1.013 175.730 174.700 0.028 0.000 1.019 61 T CA 0.679 62.754 62.100 -0.041 0.000 0.921 61 T CB 0.334 69.225 68.868 0.038 0.000 1.053 61 T HN 0.665 nan 8.240 nan 0.000 0.533 62 R N 1.810 122.338 120.500 0.047 0.000 2.619 62 R HA 0.156 4.495 4.340 -0.000 0.000 0.268 62 R C 0.260 176.765 176.300 0.343 0.000 0.990 62 R CA 0.494 56.690 56.100 0.160 0.000 1.092 62 R CB 0.170 30.576 30.300 0.177 0.000 0.935 62 R HN 0.186 nan 8.270 nan 0.000 0.415 63 T N 2.753 117.467 114.554 0.266 0.000 2.922 63 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 63 T C -0.014 174.744 174.700 0.097 0.000 1.005 63 T CA -0.683 61.599 62.100 0.303 0.000 1.061 63 T CB 0.593 69.537 68.868 0.128 0.000 1.007 63 T HN 0.425 nan 8.240 nan 0.000 0.502 64 I N 3.246 123.643 120.570 -0.289 0.000 2.440 64 I HA 0.619 4.788 4.170 -0.000 0.000 0.294 64 I C 0.491 176.376 176.117 -0.387 0.000 0.995 64 I CA -0.765 60.103 61.300 -0.720 0.000 1.306 64 I CB 1.084 38.115 38.000 -1.615 0.000 1.407 64 I HN 0.781 nan 8.210 nan 0.000 0.501 65 A N 5.266 127.895 122.820 -0.317 0.000 2.407 65 A HA 0.507 4.827 4.320 -0.000 0.000 0.248 65 A C -0.198 177.267 177.584 -0.199 0.000 1.082 65 A CA 0.016 51.931 52.037 -0.203 0.000 0.785 65 A CB 0.572 19.473 19.000 -0.164 0.000 1.020 65 A HN 0.684 nan 8.150 nan 0.000 0.489 66 S N 1.122 116.739 115.700 -0.138 0.000 2.556 66 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 66 S C -2.323 172.227 174.600 -0.084 0.000 1.135 66 S CA -0.832 57.299 58.200 -0.115 0.000 0.858 66 S CB 1.766 64.904 63.200 -0.103 0.000 1.114 66 S HN 0.501 nan 8.310 nan 0.000 0.468 67 P HA 0.089 nan 4.420 nan 0.000 0.239 67 P C 0.192 177.464 177.300 -0.047 0.000 1.184 67 P CA 0.644 63.711 63.100 -0.056 0.000 0.760 67 P CB 0.011 31.681 31.700 -0.051 0.000 0.884 68 K N -0.345 120.025 120.400 -0.049 0.000 2.387 68 K HA 0.394 4.714 4.320 -0.000 0.000 0.203 68 K C 0.738 177.314 176.600 -0.039 0.000 1.030 68 K CA 0.217 56.480 56.287 -0.040 0.000 1.099 68 K CB 0.794 33.272 32.500 -0.037 0.000 0.863 68 K HN 0.157 nan 8.250 nan 0.000 0.529 69 G N 2.749 111.520 108.800 -0.048 0.000 2.541 69 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 69 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 69 G C -3.066 171.800 174.900 -0.056 0.000 1.286 69 G CA -1.282 43.791 45.100 -0.045 0.000 0.894 69 G HN -0.120 nan 8.290 nan 0.000 0.575 70 P HA 0.365 nan 4.420 nan 0.000 0.264 70 P C 0.011 177.288 177.300 -0.038 0.000 1.193 70 P CA 0.324 63.393 63.100 -0.052 0.000 0.763 70 P CB 1.456 33.141 31.700 -0.026 0.000 0.810 71 V N 5.643 125.524 119.914 -0.056 0.000 2.448 71 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 71 V C 0.211 176.354 176.094 0.082 0.000 1.025 71 V CA -1.217 61.073 62.300 -0.016 0.000 0.859 71 V CB 0.919 32.711 31.823 -0.052 0.000 0.988 71 V HN 0.497 nan 8.190 nan 0.000 0.431 72 I N 3.864 124.506 120.570 0.119 0.000 2.945 72 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 72 I C 0.340 176.615 176.117 0.263 0.000 1.093 72 I CA -0.457 60.961 61.300 0.197 0.000 1.336 72 I CB 0.627 38.676 38.000 0.080 0.000 1.435 72 I HN 0.691 nan 8.210 nan 0.000 0.593 73 Q N 3.617 123.503 119.800 0.143 0.000 2.311 73 Q HA 0.133 4.473 4.340 -0.000 0.000 0.272 73 Q C 0.337 176.227 176.000 -0.184 0.000 1.012 73 Q CA 0.146 55.843 55.803 -0.176 0.000 0.891 73 Q CB 1.302 29.815 28.738 -0.376 0.000 1.201 73 Q HN 0.725 nan 8.270 nan 0.000 0.391 74 M N 1.400 120.815 119.600 -0.308 0.000 2.334 74 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 74 M C -0.489 175.339 176.300 -0.787 0.000 1.082 74 M CA 1.212 56.160 55.300 -0.585 0.000 1.141 74 M CB 0.438 32.533 32.600 -0.840 0.000 1.380 74 M HN 0.512 nan 8.290 nan 0.000 0.440 75 Y N -1.213 119.007 120.300 -0.134 0.000 2.524 75 Y HA 0.518 5.068 4.550 -0.000 0.000 0.347 75 Y C -0.452 175.409 175.900 -0.066 0.000 1.005 75 Y CA -1.355 56.717 58.100 -0.046 0.000 1.025 75 Y CB 1.752 40.251 38.460 0.065 0.000 1.275 75 Y HN -0.262 nan 8.280 nan 0.000 0.460 76 T N 2.294 116.942 114.554 0.157 0.000 2.993 76 T HA 0.343 4.693 4.350 -0.000 0.000 0.312 76 T C -1.538 173.222 174.700 0.099 0.000 1.115 76 T CA -1.019 61.150 62.100 0.115 0.000 1.027 76 T CB 1.351 70.277 68.868 0.097 0.000 1.116 76 T HN 0.552 nan 8.240 nan 0.000 0.464 77 N N 2.640 121.375 118.700 0.058 0.000 2.751 77 N HA 0.141 4.881 4.740 -0.000 0.000 0.238 77 N C 0.788 176.202 175.510 -0.160 0.000 1.351 77 N CA -0.261 52.772 53.050 -0.029 0.000 0.751 77 N CB 0.822 39.321 38.487 0.021 0.000 1.342 77 N HN 0.315 nan 8.380 nan 0.000 0.540 78 V N 1.099 120.782 119.914 -0.385 0.000 2.392 78 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 78 V C 1.922 177.830 176.094 -0.309 0.000 1.059 78 V CA 2.200 64.097 62.300 -0.671 0.000 1.051 78 V CB -0.551 30.808 31.823 -0.774 0.000 0.658 78 V HN 0.595 nan 8.190 nan 0.000 0.455 79 D N 0.286 120.571 120.400 -0.191 0.000 2.088 79 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 79 D C 2.155 178.403 176.300 -0.085 0.000 0.992 79 D CA 1.645 55.575 54.000 -0.117 0.000 0.831 79 D CB -0.169 40.580 40.800 -0.085 0.000 0.973 79 D HN 0.504 nan 8.370 nan 0.000 0.447 80 Q N -0.498 119.261 119.800 -0.070 0.000 2.482 80 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 80 Q C -0.084 175.903 176.000 -0.022 0.000 0.961 80 Q CA 0.584 56.358 55.803 -0.049 0.000 0.945 80 Q CB 0.338 29.044 28.738 -0.053 0.000 1.012 80 Q HN 0.308 nan 8.270 nan 0.000 0.515 81 D N -0.382 120.006 120.400 -0.020 0.000 2.870 81 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 81 D C -1.428 174.926 176.300 0.090 0.000 1.147 81 D CA 0.415 54.449 54.000 0.058 0.000 0.757 81 D CB -0.881 39.978 40.800 0.099 0.000 1.091 81 D HN 0.161 nan 8.370 nan 0.000 0.429 82 L N 0.349 121.616 121.223 0.074 0.000 2.341 82 L HA 0.735 5.074 4.340 -0.000 0.000 0.278 82 L C -0.543 176.435 176.870 0.181 0.000 1.005 82 L CA -0.843 54.069 54.840 0.119 0.000 0.818 82 L CB 1.891 43.985 42.059 0.058 0.000 1.259 82 L HN 0.082 nan 8.230 nan 0.000 0.418 83 V N 1.398 121.417 119.914 0.175 0.000 3.007 83 V HA 1.095 5.215 4.120 -0.000 0.000 0.311 83 V C -0.519 175.534 176.094 -0.068 0.000 1.120 83 V CA 0.000 62.311 62.300 0.017 0.000 0.980 83 V CB 1.653 33.355 31.823 -0.201 0.000 1.033 83 V HN 1.021 nan 8.190 nan 0.000 0.429 84 G N 2.508 111.124 108.800 -0.307 0.000 2.766 84 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 84 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 84 G C -1.427 173.215 174.900 -0.430 0.000 1.431 84 G CA -0.615 44.188 45.100 -0.495 0.000 1.042 84 G HN 0.810 nan 8.290 nan 0.000 0.542 85 W N 0.921 122.093 121.300 -0.215 0.000 2.703 85 W HA 0.505 5.165 4.660 -0.000 0.000 0.359 85 W C -2.074 174.317 176.519 -0.213 0.000 1.168 85 W CA -1.940 55.296 57.345 -0.181 0.000 1.177 85 W CB 1.682 31.072 29.460 -0.116 0.000 1.434 85 W HN 0.292 nan 8.180 nan 0.000 0.618 86 P HA 0.146 nan 4.420 nan 0.000 0.271 86 P C -0.319 176.985 177.300 0.006 0.000 1.216 86 P CA 0.083 63.185 63.100 0.003 0.000 0.776 86 P CB 0.622 32.316 31.700 -0.010 0.000 0.881 87 A N 5.757 128.568 122.820 -0.014 0.000 2.567 87 A HA 0.214 4.534 4.320 -0.000 0.000 0.240 87 A C -1.343 176.221 177.584 -0.034 0.000 1.053 87 A CA -0.542 51.487 52.037 -0.013 0.000 0.755 87 A CB -1.357 17.642 19.000 -0.002 0.000 0.978 87 A HN 0.479 nan 8.150 nan 0.000 0.507 88 P HA 0.142 nan 4.420 nan 0.000 0.293 88 P C -0.542 176.723 177.300 -0.059 0.000 1.298 88 P CA -0.304 62.745 63.100 -0.084 0.000 0.757 88 P CB 0.458 32.083 31.700 -0.125 0.000 1.262 89 Q N -1.657 118.104 119.800 -0.064 0.000 2.306 89 Q HA 0.440 4.780 4.340 -0.000 0.000 0.241 89 Q C 0.834 176.807 176.000 -0.045 0.000 0.948 89 Q CA 0.102 55.876 55.803 -0.048 0.000 0.886 89 Q CB 0.321 29.029 28.738 -0.049 0.000 1.227 89 Q HN 0.844 nan 8.270 nan 0.000 0.457 90 G N 0.977 109.757 108.800 -0.034 0.000 2.147 90 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 90 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 90 G C -0.035 174.849 174.900 -0.026 0.000 1.005 90 G CA 0.400 45.482 45.100 -0.030 0.000 0.713 90 G HN 0.716 nan 8.290 nan 0.000 0.515 91 S N -0.893 114.794 115.700 -0.022 0.000 2.566 91 S HA 0.894 5.364 4.470 -0.000 0.000 0.298 91 S C -0.275 174.323 174.600 -0.004 0.000 1.083 91 S CA -0.107 58.086 58.200 -0.012 0.000 0.978 91 S CB 2.313 65.506 63.200 -0.012 0.000 1.073 91 S HN 1.265 nan 8.310 nan 0.000 0.491 92 R N 0.617 121.119 120.500 0.004 0.000 2.673 92 R HA 0.673 5.013 4.340 -0.000 0.000 0.281 92 R C -1.163 175.147 176.300 0.017 0.000 0.991 92 R CA -0.643 55.460 56.100 0.006 0.000 0.896 92 R CB 1.475 31.774 30.300 -0.000 0.000 1.201 92 R HN 0.509 nan 8.270 nan 0.000 0.457 93 S N 2.139 117.852 115.700 0.021 0.000 2.584 93 S HA 0.247 4.717 4.470 -0.000 0.000 0.273 93 S C -0.173 174.434 174.600 0.012 0.000 1.311 93 S CA -0.628 57.594 58.200 0.037 0.000 1.034 93 S CB 0.698 63.929 63.200 0.052 0.000 0.939 93 S HN 0.374 nan 8.310 nan 0.000 0.513 94 L N 2.704 123.941 121.223 0.025 0.000 2.399 94 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 94 L C 0.428 177.264 176.870 -0.058 0.000 1.114 94 L CA 0.312 55.139 54.840 -0.022 0.000 0.804 94 L CB 1.020 43.088 42.059 0.015 0.000 1.146 94 L HN 0.623 nan 8.230 nan 0.000 0.451 95 T N 4.369 118.811 114.554 -0.187 0.000 2.837 95 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 95 T C -2.434 172.184 174.700 -0.136 0.000 0.984 95 T CA -1.187 60.770 62.100 -0.237 0.000 1.049 95 T CB 1.199 69.728 68.868 -0.564 0.000 0.947 95 T HN 0.379 nan 8.240 nan 0.000 0.472 96 P HA 0.157 nan 4.420 nan 0.000 0.272 96 P C -0.110 177.295 177.300 0.174 0.000 1.223 96 P CA -0.655 62.477 63.100 0.053 0.000 0.784 96 P CB 0.413 32.133 31.700 0.033 0.000 0.923 97 C N 2.369 121.751 119.300 0.137 0.000 2.644 97 C HA 0.299 4.759 4.460 -0.000 0.000 0.417 97 C C 1.267 176.301 174.990 0.074 0.000 1.304 97 C CA 0.751 59.846 59.018 0.127 0.000 2.035 97 C CB -1.075 26.696 27.740 0.052 0.000 2.673 97 C HN 0.745 nan 8.230 nan 0.000 0.602 98 T N 0.209 114.779 114.554 0.028 0.000 3.337 98 T HA 0.144 4.494 4.350 -0.000 0.000 0.299 98 T C 0.374 175.060 174.700 -0.022 0.000 0.998 98 T CA 0.212 62.320 62.100 0.013 0.000 0.948 98 T CB -0.884 68.004 68.868 0.035 0.000 1.170 98 T HN 0.952 nan 8.240 nan 0.000 0.508 99 C N -0.869 118.408 119.300 -0.038 0.000 3.642 99 C HA 0.750 5.210 4.460 -0.000 0.000 0.305 99 C C 2.093 177.072 174.990 -0.018 0.000 1.492 99 C CA -0.134 58.861 59.018 -0.039 0.000 1.809 99 C CB -0.898 26.802 27.740 -0.067 0.000 2.639 99 C HN 0.794 nan 8.230 nan 0.000 0.672 100 G N 2.182 110.978 108.800 -0.007 0.000 2.269 100 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.277 100 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.277 100 G C 0.218 175.120 174.900 0.003 0.000 1.008 100 G CA 0.917 46.019 45.100 0.004 0.000 0.774 100 G HN 1.089 nan 8.290 nan 0.000 0.511 101 S N -1.053 114.645 115.700 -0.003 0.000 2.572 101 S HA 0.489 4.959 4.470 -0.000 0.000 0.279 101 S C 1.530 176.129 174.600 -0.001 0.000 1.341 101 S CA 0.615 58.815 58.200 -0.000 0.000 1.043 101 S CB 0.912 64.115 63.200 0.004 0.000 0.887 101 S HN 0.464 nan 8.310 nan 0.000 0.516 102 S N 1.855 117.552 115.700 -0.005 0.000 2.540 102 S HA 0.166 4.636 4.470 -0.000 0.000 0.218 102 S C -0.407 174.162 174.600 -0.051 0.000 0.977 102 S CA -0.330 57.864 58.200 -0.011 0.000 0.918 102 S CB 0.067 63.267 63.200 0.000 0.000 0.806 102 S HN 0.713 nan 8.310 nan 0.000 0.496 103 D N 2.659 123.022 120.400 -0.061 0.000 2.494 103 D HA 0.246 4.886 4.640 -0.000 0.000 0.217 103 D C -0.615 175.530 176.300 -0.258 0.000 1.153 103 D CA -0.124 53.787 54.000 -0.149 0.000 0.954 103 D CB 0.587 41.353 40.800 -0.057 0.000 1.034 103 D HN 0.098 nan 8.370 nan 0.000 0.518 104 L N 1.640 122.662 121.223 -0.335 0.000 2.439 104 L HA 0.348 4.688 4.340 -0.000 0.000 0.259 104 L C -0.333 176.150 176.870 -0.645 0.000 1.129 104 L CA -0.570 54.078 54.840 -0.320 0.000 0.803 104 L CB 0.142 42.061 42.059 -0.234 0.000 1.161 104 L HN 0.218 nan 8.230 nan 0.000 0.462 105 Y N 1.065 121.320 120.300 -0.076 0.000 2.361 105 Y HA 0.519 5.069 4.550 -0.000 0.000 0.328 105 Y C -0.565 175.286 175.900 -0.083 0.000 1.044 105 Y CA -0.640 57.424 58.100 -0.059 0.000 1.085 105 Y CB 1.824 40.263 38.460 -0.034 0.000 1.194 105 Y HN 0.324 nan 8.280 nan 0.000 0.438 106 L N 4.258 125.485 121.223 0.006 0.000 2.289 106 L HA 0.762 5.102 4.340 -0.000 0.000 0.285 106 L C -1.083 175.773 176.870 -0.024 0.000 1.049 106 L CA -0.543 54.253 54.840 -0.073 0.000 0.804 106 L CB 0.984 42.915 42.059 -0.213 0.000 1.195 106 L HN 0.457 nan 8.230 nan 0.000 0.428 107 V N 3.843 123.745 119.914 -0.019 0.000 2.370 107 V HA 0.444 4.564 4.120 -0.000 0.000 0.283 107 V C 0.526 176.609 176.094 -0.019 0.000 1.023 107 V CA -0.378 61.922 62.300 -0.001 0.000 0.857 107 V CB 1.222 33.056 31.823 0.018 0.000 0.985 107 V HN 0.919 nan 8.190 nan 0.000 0.443 108 T N 1.986 116.514 114.554 -0.043 0.000 2.824 108 T HA 0.293 4.643 4.350 -0.000 0.000 0.277 108 T C 1.174 175.836 174.700 -0.063 0.000 0.975 108 T CA -0.485 61.579 62.100 -0.060 0.000 0.966 108 T CB 0.738 69.516 68.868 -0.149 0.000 1.054 108 T HN 0.757 nan 8.240 nan 0.000 0.533 109 R N -0.239 120.187 120.500 -0.124 0.000 2.328 109 R HA -0.040 4.300 4.340 -0.000 0.000 0.207 109 R C 0.888 176.960 176.300 -0.380 0.000 1.056 109 R CA 1.013 56.972 56.100 -0.235 0.000 1.016 109 R CB -0.542 29.584 30.300 -0.290 0.000 0.872 109 R HN 0.699 nan 8.270 nan 0.000 0.471 110 H N 0.090 119.124 119.070 -0.059 0.000 2.594 110 H HA 0.332 4.888 4.556 -0.000 0.000 0.279 110 H C 0.741 176.047 175.328 -0.037 0.000 1.042 110 H CA 0.312 56.329 56.048 -0.051 0.000 1.177 110 H CB 1.191 30.907 29.762 -0.077 0.000 1.524 110 H HN 0.379 nan 8.280 nan 0.000 0.537 111 A N 1.126 123.961 122.820 0.025 0.000 2.969 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.252 111 A C -0.318 177.287 177.584 0.035 0.000 1.377 111 A CA 0.743 52.793 52.037 0.022 0.000 0.859 111 A CB -1.816 17.198 19.000 0.023 0.000 1.077 111 A HN 0.326 nan 8.150 nan 0.000 0.671 112 D N -0.379 120.039 120.400 0.029 0.000 2.264 112 D HA 0.493 5.133 4.640 -0.000 0.000 0.249 112 D C 0.136 176.466 176.300 0.050 0.000 1.070 112 D CA 0.114 54.145 54.000 0.051 0.000 0.912 112 D CB 1.659 42.470 40.800 0.018 0.000 1.193 112 D HN 0.241 nan 8.370 nan 0.000 0.427 113 V N 3.130 123.098 119.914 0.090 0.000 2.459 113 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 113 V C 0.316 176.498 176.094 0.147 0.000 1.029 113 V CA -0.674 61.688 62.300 0.103 0.000 0.874 113 V CB 1.483 33.362 31.823 0.093 0.000 0.985 113 V HN 0.350 nan 8.190 nan 0.000 0.438 114 I N 6.656 127.302 120.570 0.127 0.000 2.382 114 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 114 I C -2.566 173.578 176.117 0.046 0.000 1.007 114 I CA -2.034 59.329 61.300 0.105 0.000 1.142 114 I CB 2.404 40.450 38.000 0.076 0.000 1.289 114 I HN 0.404 nan 8.210 nan 0.000 0.453 115 P HA 0.147 nan 4.420 nan 0.000 0.271 115 P C -0.890 176.296 177.300 -0.190 0.000 1.220 115 P CA 0.007 63.006 63.100 -0.168 0.000 0.768 115 P CB 0.875 32.539 31.700 -0.060 0.000 0.848 116 V N 4.066 123.798 119.914 -0.303 0.000 2.841 116 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 116 V C -0.157 175.826 176.094 -0.185 0.000 1.090 116 V CA -0.749 61.442 62.300 -0.181 0.000 0.930 116 V CB 2.461 34.200 31.823 -0.140 0.000 1.014 116 V HN 0.342 nan 8.190 nan 0.000 0.425 117 R N 3.101 123.545 120.500 -0.093 0.000 2.338 117 R HA 0.465 4.805 4.340 -0.000 0.000 0.317 117 R C -0.244 176.054 176.300 -0.003 0.000 0.968 117 R CA -0.550 55.511 56.100 -0.064 0.000 0.849 117 R CB 0.856 31.129 30.300 -0.045 0.000 1.128 117 R HN 0.715 nan 8.270 nan 0.000 0.448 118 R N 3.713 124.224 120.500 0.017 0.000 2.404 118 R HA 0.075 4.415 4.340 -0.000 0.000 0.315 118 R C 0.094 176.432 176.300 0.063 0.000 1.032 118 R CA -0.031 56.125 56.100 0.094 0.000 0.992 118 R CB 0.540 30.908 30.300 0.114 0.000 0.959 118 R HN 0.566 nan 8.270 nan 0.000 0.428 119 R N 2.334 122.873 120.500 0.065 0.000 2.280 119 R HA 0.224 4.564 4.340 -0.000 0.000 0.195 119 R C 0.501 176.807 176.300 0.011 0.000 0.935 119 R CA 0.496 56.612 56.100 0.027 0.000 1.033 119 R CB 1.026 31.336 30.300 0.018 0.000 0.964 119 R HN 0.832 nan 8.270 nan 0.000 0.489 120 G N -0.737 108.070 108.800 0.012 0.000 2.349 120 G HA2 0.032 3.992 3.960 -0.000 0.000 0.294 120 G HA3 0.032 3.992 3.960 -0.000 0.000 0.294 120 G C -0.552 174.316 174.900 -0.054 0.000 1.380 120 G CA -0.557 44.528 45.100 -0.024 0.000 0.811 120 G HN -0.161 nan 8.290 nan 0.000 0.519 121 D N -0.251 120.105 120.400 -0.073 0.000 2.191 121 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 121 D C 2.285 178.396 176.300 -0.316 0.000 1.007 121 D CA 2.851 56.793 54.000 -0.097 0.000 0.865 121 D CB 0.139 40.883 40.800 -0.092 0.000 0.929 121 D HN 0.615 nan 8.370 nan 0.000 0.447 122 S N -2.241 113.141 115.700 -0.530 0.000 2.952 122 S HA 0.360 4.829 4.470 -0.000 0.000 0.251 122 S C 0.156 174.179 174.600 -0.962 0.000 1.021 122 S CA -0.795 56.746 58.200 -1.098 0.000 1.067 122 S CB 1.050 63.914 63.200 -0.560 0.000 1.002 122 S HN 0.009 nan 8.310 nan 0.000 0.574 123 R N 0.766 120.943 120.500 -0.538 0.000 2.686 123 R HA 0.804 5.144 4.340 -0.000 0.000 0.283 123 R C -0.551 175.793 176.300 0.072 0.000 0.978 123 R CA 0.030 56.030 56.100 -0.168 0.000 0.897 123 R CB 1.647 31.889 30.300 -0.096 0.000 1.192 123 R HN 0.316 nan 8.270 nan 0.000 0.457 124 G N 0.955 109.850 108.800 0.157 0.000 2.719 124 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 124 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 124 G C -1.511 173.440 174.900 0.085 0.000 1.411 124 G CA -0.627 44.571 45.100 0.163 0.000 0.991 124 G HN 0.650 nan 8.290 nan 0.000 0.509 125 S N 1.834 117.559 115.700 0.041 0.000 2.457 125 S HA 0.600 5.070 4.470 -0.000 0.000 0.289 125 S C 0.274 174.873 174.600 -0.002 0.000 1.163 125 S CA -0.802 57.410 58.200 0.020 0.000 1.078 125 S CB 1.181 64.387 63.200 0.010 0.000 0.987 125 S HN 0.571 nan 8.310 nan 0.000 0.482 126 L N 3.569 124.793 121.223 0.001 0.000 2.490 126 L HA 0.109 4.448 4.340 -0.000 0.000 0.274 126 L C 1.412 178.270 176.870 -0.019 0.000 1.201 126 L CA -0.387 54.445 54.840 -0.014 0.000 0.869 126 L CB 0.094 42.155 42.059 0.003 0.000 1.123 126 L HN 0.763 nan 8.230 nan 0.000 0.484 127 L N 1.588 122.791 121.223 -0.033 0.000 2.376 127 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 127 L C 0.274 177.134 176.870 -0.017 0.000 1.133 127 L CA 0.840 55.663 54.840 -0.029 0.000 0.816 127 L CB -0.161 41.876 42.059 -0.038 0.000 0.933 127 L HN 0.628 nan 8.230 nan 0.000 0.449 128 S N -0.987 114.704 115.700 -0.015 0.000 2.609 128 S HA 0.328 4.798 4.470 -0.000 0.000 0.250 128 S C -2.434 172.155 174.600 -0.019 0.000 1.112 128 S CA -0.882 57.307 58.200 -0.019 0.000 1.102 128 S CB 1.807 64.992 63.200 -0.025 0.000 1.124 128 S HN -0.157 nan 8.310 nan 0.000 0.460 129 P HA 0.180 nan 4.420 nan 0.000 0.266 129 P C -0.358 176.929 177.300 -0.021 0.000 1.193 129 P CA -0.079 63.020 63.100 -0.001 0.000 0.770 129 P CB 0.508 32.210 31.700 0.004 0.000 0.836 130 R N 2.643 123.144 120.500 0.003 0.000 2.837 130 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 130 R C -2.712 173.609 176.300 0.036 0.000 0.993 130 R CA -2.546 53.535 56.100 -0.032 0.000 0.931 130 R CB 0.239 30.529 30.300 -0.018 0.000 1.206 130 R HN 0.213 nan 8.270 nan 0.000 0.474 131 P HA 0.100 nan 4.420 nan 0.000 0.267 131 P C 1.033 178.411 177.300 0.130 0.000 1.200 131 P CA -0.016 63.123 63.100 0.066 0.000 0.772 131 P CB 0.590 32.322 31.700 0.054 0.000 0.855 132 I N 2.173 122.811 120.570 0.114 0.000 2.335 132 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 132 I C 1.633 177.849 176.117 0.164 0.000 1.129 132 I CA 2.104 63.487 61.300 0.138 0.000 1.402 132 I CB -0.157 37.908 38.000 0.107 0.000 1.069 132 I HN 0.354 nan 8.210 nan 0.000 0.424 133 S N 0.288 116.078 115.700 0.149 0.000 2.383 133 S HA -0.321 4.149 4.470 -0.000 0.000 0.229 133 S C 2.033 176.757 174.600 0.206 0.000 1.030 133 S CA 1.404 59.697 58.200 0.154 0.000 1.002 133 S CB -1.171 62.103 63.200 0.123 0.000 0.829 133 S HN 0.664 nan 8.310 nan 0.000 0.467 134 Y N 1.901 122.249 120.300 0.080 0.000 2.207 134 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 134 Y C 1.646 177.628 175.900 0.136 0.000 1.156 134 Y CA 1.046 59.196 58.100 0.083 0.000 1.182 134 Y CB -0.289 38.202 38.460 0.051 0.000 0.979 134 Y HN 0.206 nan 8.280 nan 0.000 0.521 135 L N 0.088 121.427 121.223 0.193 0.000 2.592 135 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 135 L C 0.678 177.687 176.870 0.232 0.000 1.127 135 L CA 0.398 55.336 54.840 0.163 0.000 0.884 135 L CB -0.459 41.740 42.059 0.234 0.000 1.065 135 L HN -0.161 nan 8.230 nan 0.000 0.457 136 K N 0.354 120.870 120.400 0.194 0.000 2.484 136 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 136 K C 1.259 177.958 176.600 0.164 0.000 1.013 136 K CA 0.835 57.229 56.287 0.179 0.000 1.029 136 K CB 0.022 32.613 32.500 0.152 0.000 0.902 136 K HN 0.268 nan 8.250 nan 0.000 0.481 137 G N 1.754 110.653 108.800 0.166 0.000 2.184 137 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 137 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 137 G C 0.603 175.600 174.900 0.161 0.000 0.975 137 G CA 0.569 45.760 45.100 0.152 0.000 0.642 137 G HN 0.569 nan 8.290 nan 0.000 0.536 138 S N -0.323 115.517 115.700 0.233 0.000 2.556 138 S HA 0.409 4.879 4.470 -0.000 0.000 0.216 138 S C 1.061 175.937 174.600 0.460 0.000 0.970 138 S CA 0.640 59.018 58.200 0.296 0.000 0.912 138 S CB 0.674 64.038 63.200 0.274 0.000 0.790 138 S HN 0.790 nan 8.310 nan 0.000 0.504 139 S N 1.044 116.902 115.700 0.262 0.000 2.537 139 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 139 S C 1.336 176.031 174.600 0.157 0.000 1.299 139 S CA 0.888 59.082 58.200 -0.010 0.000 1.067 139 S CB 0.201 63.301 63.200 -0.167 0.000 0.864 139 S HN 0.737 nan 8.310 nan 0.000 0.494 140 G N 3.259 112.158 108.800 0.164 0.000 2.238 140 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 140 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 140 G C 0.582 175.627 174.900 0.241 0.000 0.996 140 G CA 0.038 45.267 45.100 0.215 0.000 0.632 140 G HN 1.222 nan 8.290 nan 0.000 0.503 141 G N 0.926 109.890 108.800 0.273 0.000 2.712 141 G HA2 0.528 4.488 3.960 -0.000 0.000 0.258 141 G HA3 0.528 4.488 3.960 -0.000 0.000 0.258 141 G C -1.986 173.024 174.900 0.183 0.000 1.241 141 G CA 0.049 45.276 45.100 0.213 0.000 0.923 141 G HN 0.423 nan 8.290 nan 0.000 0.548 142 P HA 0.400 nan 4.420 nan 0.000 0.290 142 P C -1.137 176.166 177.300 0.004 0.000 1.283 142 P CA -0.682 62.454 63.100 0.060 0.000 0.869 142 P CB 2.141 33.873 31.700 0.052 0.000 1.100 143 L N 2.890 124.072 121.223 -0.067 0.000 2.324 143 L HA 0.286 4.626 4.340 -0.000 0.000 0.274 143 L C -0.209 176.597 176.870 -0.108 0.000 1.012 143 L CA -0.683 54.063 54.840 -0.157 0.000 0.859 143 L CB 0.714 42.527 42.059 -0.410 0.000 1.224 143 L HN 0.185 nan 8.230 nan 0.000 0.429 144 L N 2.678 123.902 121.223 0.002 0.000 2.399 144 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 144 L C 0.469 177.414 176.870 0.124 0.000 1.114 144 L CA -0.450 54.431 54.840 0.069 0.000 0.804 144 L CB 0.961 43.079 42.059 0.098 0.000 1.146 144 L HN 0.666 nan 8.230 nan 0.000 0.451 145 C N 0.577 119.946 119.300 0.114 0.000 2.328 145 C HA 0.534 4.994 4.460 -0.000 0.000 0.378 145 C C -1.124 173.965 174.990 0.164 0.000 1.249 145 C CA -1.525 57.563 59.018 0.117 0.000 2.204 145 C CB 0.888 28.649 27.740 0.035 0.000 2.218 145 C HN 0.731 nan 8.230 nan 0.000 0.564 146 P HA -0.056 nan 4.420 nan 0.000 0.221 146 P C 1.023 178.314 177.300 -0.015 0.000 1.141 146 P CA 2.489 65.649 63.100 0.099 0.000 0.794 146 P CB -0.077 31.678 31.700 0.093 0.000 0.764 147 A N -1.567 121.237 122.820 -0.026 0.000 2.345 147 A HA 0.516 4.836 4.320 -0.000 0.000 0.225 147 A C 1.576 179.233 177.584 0.122 0.000 1.243 147 A CA 0.481 52.495 52.037 -0.037 0.000 0.875 147 A CB -0.913 17.939 19.000 -0.246 0.000 0.929 147 A HN 0.213 nan 8.150 nan 0.000 0.502 148 G N -0.623 108.237 108.800 0.100 0.000 2.148 148 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 148 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 148 G C 0.060 175.076 174.900 0.193 0.000 0.981 148 G CA 0.489 45.658 45.100 0.115 0.000 0.670 148 G HN 0.768 nan 8.290 nan 0.000 0.528 149 H N 0.119 119.191 119.070 0.004 0.000 2.505 149 H HA 0.539 5.095 4.556 -0.000 0.000 0.351 149 H C 0.828 176.153 175.328 -0.005 0.000 1.151 149 H CA -0.362 55.688 56.048 0.003 0.000 1.339 149 H CB 1.412 31.177 29.762 0.003 0.000 1.483 149 H HN 0.436 nan 8.280 nan 0.000 0.558 150 A N 2.446 125.316 122.820 0.084 0.000 2.451 150 A HA 0.170 4.490 4.320 -0.000 0.000 0.266 150 A C 0.902 178.487 177.584 0.002 0.000 1.119 150 A CA -0.334 51.716 52.037 0.022 0.000 0.786 150 A CB 0.114 19.117 19.000 0.005 0.000 1.061 150 A HN 0.554 nan 8.150 nan 0.000 0.503 151 V N 2.762 122.637 119.914 -0.064 0.000 2.788 151 V HA 0.375 4.495 4.120 -0.000 0.000 0.241 151 V C 1.372 177.369 176.094 -0.161 0.000 1.083 151 V CA 1.565 63.796 62.300 -0.115 0.000 1.103 151 V CB -0.091 31.607 31.823 -0.208 0.000 0.800 151 V HN 1.138 nan 8.190 nan 0.000 0.476 152 G N -0.846 107.805 108.800 -0.248 0.000 2.606 152 G HA2 0.565 4.525 3.960 -0.000 0.000 0.300 152 G HA3 0.565 4.525 3.960 -0.000 0.000 0.300 152 G C -2.438 172.429 174.900 -0.054 0.000 1.360 152 G CA -0.509 44.508 45.100 -0.138 0.000 0.783 152 G HN -0.042 nan 8.290 nan 0.000 0.484 153 L N 0.501 121.784 121.223 0.100 0.000 2.333 153 L HA 0.636 4.976 4.340 -0.000 0.000 0.280 153 L C -0.579 176.468 176.870 0.296 0.000 1.004 153 L CA -0.906 54.023 54.840 0.149 0.000 0.820 153 L CB 1.440 43.560 42.059 0.102 0.000 1.247 153 L HN 0.488 nan 8.230 nan 0.000 0.416 154 F N 4.483 124.502 119.950 0.116 0.000 2.569 154 F HA 0.058 4.585 4.527 -0.000 0.000 0.395 154 F C 1.245 177.146 175.800 0.169 0.000 1.028 154 F CA 0.682 58.775 58.000 0.155 0.000 1.158 154 F CB 0.256 39.326 39.000 0.117 0.000 1.023 154 F HN 0.685 nan 8.300 nan 0.000 0.547 155 R N 3.735 124.293 120.500 0.096 0.000 2.074 155 R HA 0.524 4.864 4.340 -0.000 0.000 0.218 155 R C -0.511 175.618 176.300 -0.284 0.000 1.137 155 R CA 0.870 56.937 56.100 -0.055 0.000 0.998 155 R CB 0.184 30.522 30.300 0.063 0.000 0.895 155 R HN 0.685 nan 8.270 nan 0.000 0.442 156 A N -0.233 122.376 122.820 -0.350 0.000 2.594 156 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 156 A C -1.577 176.034 177.584 0.045 0.000 1.056 156 A CA -0.438 51.414 52.037 -0.308 0.000 0.693 156 A CB 1.118 20.015 19.000 -0.171 0.000 1.278 156 A HN 0.308 nan 8.150 nan 0.000 0.408 157 A N 0.617 123.532 122.820 0.158 0.000 2.388 157 A HA 0.598 4.918 4.320 -0.000 0.000 0.257 157 A C -0.239 177.437 177.584 0.153 0.000 1.095 157 A CA -0.203 52.029 52.037 0.325 0.000 0.791 157 A CB 0.260 19.467 19.000 0.345 0.000 1.029 157 A HN 1.531 nan 8.150 nan 0.000 0.489 158 V N 2.866 122.865 119.914 0.140 0.000 2.293 158 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 158 V C -0.029 176.108 176.094 0.071 0.000 1.021 158 V CA -0.510 61.837 62.300 0.078 0.000 0.815 158 V CB -0.044 31.817 31.823 0.062 0.000 1.025 158 V HN 1.091 nan 8.190 nan 0.000 0.448 159 C N 1.756 121.091 119.300 0.059 0.000 2.561 159 C HA 0.855 5.315 4.460 -0.000 0.000 0.319 159 C C 0.314 175.325 174.990 0.034 0.000 1.198 159 C CA -0.651 58.398 59.018 0.052 0.000 1.665 159 C CB 1.094 28.872 27.740 0.063 0.000 2.258 159 C HN 0.645 nan 8.230 nan 0.000 0.493 160 T N 3.726 118.298 114.554 0.030 0.000 2.756 160 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 160 T C 0.473 175.186 174.700 0.021 0.000 0.985 160 T CA -0.163 61.950 62.100 0.021 0.000 0.955 160 T CB 0.377 69.254 68.868 0.016 0.000 0.930 160 T HN 0.967 nan 8.240 nan 0.000 0.451 161 R N 1.890 122.401 120.500 0.018 0.000 3.974 161 R HA -0.209 4.130 4.340 -0.000 0.000 0.376 161 R C 1.563 177.877 176.300 0.025 0.000 0.241 161 R CA 1.023 57.134 56.100 0.018 0.000 1.218 161 R CB -1.707 28.602 30.300 0.015 0.000 1.032 161 R HN 0.745 nan 8.270 nan 0.000 0.547 162 G N 0.673 109.488 108.800 0.026 0.000 3.042 162 G HA2 0.304 4.264 3.960 -0.000 0.000 0.212 162 G HA3 0.304 4.264 3.960 -0.000 0.000 0.212 162 G C -0.077 174.847 174.900 0.041 0.000 1.166 162 G CA 0.436 45.556 45.100 0.034 0.000 0.767 162 G HN 0.260 nan 8.290 nan 0.000 0.546 163 V N 1.222 121.158 119.914 0.037 0.000 2.398 163 V HA 0.737 4.857 4.120 -0.000 0.000 0.286 163 V C 0.039 176.164 176.094 0.051 0.000 1.026 163 V CA -0.972 61.352 62.300 0.040 0.000 0.868 163 V CB 1.121 32.958 31.823 0.023 0.000 0.982 163 V HN 0.286 nan 8.190 nan 0.000 0.443 164 A N 6.063 128.925 122.820 0.071 0.000 2.395 164 A HA 0.424 4.744 4.320 -0.000 0.000 0.286 164 A C 0.803 178.425 177.584 0.064 0.000 1.193 164 A CA -0.109 51.980 52.037 0.087 0.000 0.852 164 A CB 0.159 19.236 19.000 0.128 0.000 1.118 164 A HN 0.985 nan 8.150 nan 0.000 0.524 165 K N 1.587 122.020 120.400 0.055 0.000 2.276 165 K HA 0.351 4.671 4.320 -0.000 0.000 0.198 165 K C 0.713 177.338 176.600 0.042 0.000 1.052 165 K CA 1.106 57.415 56.287 0.038 0.000 0.984 165 K CB 0.414 32.931 32.500 0.028 0.000 0.836 165 K HN 0.769 nan 8.250 nan 0.000 0.490 166 A N 0.779 123.635 122.820 0.061 0.000 2.524 166 A HA 0.682 5.002 4.320 -0.000 0.000 0.286 166 A C -1.248 176.410 177.584 0.123 0.000 1.203 166 A CA -0.677 51.403 52.037 0.072 0.000 0.736 166 A CB 1.546 20.580 19.000 0.058 0.000 1.322 166 A HN -0.046 nan 8.150 nan 0.000 0.424 167 V N -1.976 118.033 119.914 0.158 0.000 2.971 167 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 167 V C -1.412 174.851 176.094 0.282 0.000 1.130 167 V CA -0.841 61.637 62.300 0.296 0.000 0.964 167 V CB 2.000 33.992 31.823 0.282 0.000 1.029 167 V HN 0.777 nan 8.190 nan 0.000 0.427 168 D N 2.313 122.893 120.400 0.300 0.000 2.181 168 D HA 0.757 5.397 4.640 -0.000 0.000 0.248 168 D C -1.048 175.428 176.300 0.294 0.000 1.020 168 D CA 0.212 54.289 54.000 0.129 0.000 0.891 168 D CB 2.115 42.940 40.800 0.042 0.000 1.187 168 D HN 0.714 nan 8.370 nan 0.000 0.443 169 F N -0.482 119.540 119.950 0.120 0.000 2.654 169 F HA 0.498 5.024 4.527 -0.000 0.000 0.308 169 F C -1.409 174.419 175.800 0.046 0.000 1.108 169 F CA -1.229 56.844 58.000 0.122 0.000 0.957 169 F CB 0.426 39.515 39.000 0.149 0.000 1.309 169 F HN 0.088 nan 8.300 nan 0.000 0.446 170 I N 3.542 124.307 120.570 0.325 0.000 2.322 170 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 170 I C -2.335 173.930 176.117 0.246 0.000 1.060 170 I CA -1.780 59.612 61.300 0.153 0.000 1.309 170 I CB 0.797 38.824 38.000 0.044 0.000 1.415 170 I HN 0.319 nan 8.210 nan 0.000 0.492 171 P HA -0.046 nan 4.420 nan 0.000 0.269 171 P C 1.164 178.468 177.300 0.007 0.000 1.209 171 P CA -0.230 62.993 63.100 0.206 0.000 0.776 171 P CB 0.713 32.490 31.700 0.128 0.000 0.876 172 V N 0.975 120.873 119.914 -0.026 0.000 2.594 172 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 172 V C 1.703 177.712 176.094 -0.143 0.000 1.069 172 V CA 1.685 63.909 62.300 -0.126 0.000 1.082 172 V CB -1.410 30.363 31.823 -0.083 0.000 0.680 172 V HN 0.487 nan 8.190 nan 0.000 0.469 173 E N 1.652 121.806 120.200 -0.077 0.000 2.077 173 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 173 E C 1.857 178.386 176.600 -0.117 0.000 0.989 173 E CA 1.758 58.112 56.400 -0.076 0.000 0.800 173 E CB -0.897 28.780 29.700 -0.037 0.000 0.746 173 E HN 0.657 nan 8.360 nan 0.000 0.452 174 N N 0.920 119.541 118.700 -0.132 0.000 2.069 174 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 174 N C 1.845 177.194 175.510 -0.268 0.000 1.031 174 N CA 0.989 53.943 53.050 -0.160 0.000 0.852 174 N CB -0.417 37.982 38.487 -0.146 0.000 1.018 174 N HN 0.069 nan 8.380 nan 0.000 0.423 175 L N 1.289 122.255 121.223 -0.429 0.000 1.994 175 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 175 L C 2.023 178.623 176.870 -0.451 0.000 1.071 175 L CA 1.555 55.923 54.840 -0.788 0.000 0.745 175 L CB -0.786 40.569 42.059 -1.173 0.000 0.892 175 L HN 0.243 nan 8.230 nan 0.000 0.431 176 E N -1.158 118.885 120.200 -0.261 0.000 2.160 176 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 176 E C 2.060 178.604 176.600 -0.094 0.000 0.991 176 E CA 1.628 57.957 56.400 -0.119 0.000 0.810 176 E CB -0.243 29.413 29.700 -0.073 0.000 0.742 176 E HN 0.466 nan 8.360 nan 0.000 0.466 177 T N 0.261 114.746 114.554 -0.114 0.000 2.777 177 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 177 T C 1.948 176.603 174.700 -0.074 0.000 1.040 177 T CA 1.494 63.548 62.100 -0.075 0.000 1.141 177 T CB -0.273 68.550 68.868 -0.074 0.000 0.868 177 T HN 0.158 nan 8.240 nan 0.000 0.444 178 T N 2.204 116.677 114.554 -0.135 0.000 2.977 178 T HA 0.129 4.479 4.350 -0.000 0.000 0.271 178 T C 0.908 175.489 174.700 -0.199 0.000 1.105 178 T CA 0.746 62.766 62.100 -0.134 0.000 1.116 178 T CB -0.222 68.543 68.868 -0.171 0.000 0.878 178 T HN 0.330 nan 8.240 nan 0.000 0.509 179 M N 0.000 119.500 119.600 -0.167 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 179 M CB 0.000 32.614 32.600 0.023 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411