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 2xcn_1_B 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 TMR 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 0.000 175.996 176.000 -0.007 0.000 1.003 28 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 28 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 29 V N 0.809 120.718 119.914 -0.008 0.000 2.686 29 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 29 V C 0.307 176.397 176.094 -0.008 0.000 1.055 29 V CA 0.093 62.390 62.300 -0.006 0.000 1.050 29 V CB 1.199 33.018 31.823 -0.006 0.000 0.984 29 V HN 0.347 nan 8.190 nan 0.000 0.482 30 E N 2.025 122.222 120.200 -0.005 0.000 2.199 30 E HA 0.606 4.956 4.350 -0.000 0.000 0.269 30 E C 0.039 176.637 176.600 -0.003 0.000 0.899 30 E CA -0.537 55.859 56.400 -0.006 0.000 0.772 30 E CB 2.203 31.901 29.700 -0.004 0.000 1.155 30 E HN 0.879 nan 8.360 nan 0.000 0.408 31 G N 1.492 110.290 108.800 -0.004 0.000 2.367 31 G HA2 0.198 4.158 3.960 -0.000 0.000 0.314 31 G HA3 0.198 4.158 3.960 -0.000 0.000 0.314 31 G C 0.089 174.995 174.900 0.009 0.000 1.130 31 G CA -0.370 44.730 45.100 -0.000 0.000 0.864 31 G HN 0.441 nan 8.290 nan 0.000 0.486 32 E N 0.051 120.261 120.200 0.016 0.000 2.230 32 E HA 0.061 4.410 4.350 -0.000 0.000 0.192 32 E C 0.665 177.290 176.600 0.041 0.000 0.987 32 E CA 0.403 56.821 56.400 0.031 0.000 0.841 32 E CB 0.482 30.203 29.700 0.034 0.000 0.783 32 E HN 0.206 nan 8.360 nan 0.000 0.481 33 V N 1.936 121.867 119.914 0.029 0.000 2.444 33 V HA 0.273 4.393 4.120 -0.000 0.000 0.294 33 V C -0.748 175.351 176.094 0.009 0.000 1.022 33 V CA -0.895 61.425 62.300 0.033 0.000 0.850 33 V CB 1.546 33.388 31.823 0.032 0.000 0.992 33 V HN -0.005 nan 8.190 nan 0.000 0.426 34 Q N 3.939 123.743 119.800 0.007 0.000 2.245 34 Q HA 0.634 4.974 4.340 -0.000 0.000 0.256 34 Q C -0.640 175.323 176.000 -0.062 0.000 0.942 34 Q CA -0.225 55.559 55.803 -0.033 0.000 0.896 34 Q CB 2.156 30.869 28.738 -0.043 0.000 1.272 34 Q HN 0.663 nan 8.270 nan 0.000 0.442 35 I N 2.824 123.340 120.570 -0.091 0.000 2.304 35 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 35 I C -0.185 175.820 176.117 -0.187 0.000 1.018 35 I CA -0.942 60.282 61.300 -0.126 0.000 1.260 35 I CB 0.398 38.335 38.000 -0.104 0.000 1.390 35 I HN 0.367 nan 8.210 nan 0.000 0.475 36 V N 2.138 121.864 119.914 -0.314 0.000 3.113 36 V HA 0.777 4.897 4.120 -0.000 0.000 0.316 36 V C -0.230 175.590 176.094 -0.456 0.000 1.125 36 V CA -0.398 61.656 62.300 -0.411 0.000 1.026 36 V CB 2.142 33.651 31.823 -0.523 0.000 1.080 36 V HN 0.649 nan 8.190 nan 0.000 0.444 37 S N 0.655 116.172 115.700 -0.306 0.000 2.572 37 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 37 S C -0.170 174.429 174.600 -0.002 0.000 1.150 37 S CA -0.152 57.983 58.200 -0.109 0.000 0.944 37 S CB 1.936 65.101 63.200 -0.058 0.000 1.071 37 S HN 1.385 nan 8.310 nan 0.000 0.479 38 T N 0.010 114.651 114.554 0.145 0.000 2.888 38 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 38 T C 1.513 176.259 174.700 0.077 0.000 1.013 38 T CA -0.127 62.048 62.100 0.127 0.000 0.938 38 T CB 0.501 69.477 68.868 0.180 0.000 1.298 38 T HN 0.541 nan 8.240 nan 0.000 0.580 39 A N 0.437 123.292 122.820 0.058 0.000 1.930 39 A HA 0.041 4.360 4.320 -0.000 0.000 0.217 39 A C 2.397 180.010 177.584 0.048 0.000 1.175 39 A CA 2.077 54.138 52.037 0.040 0.000 0.627 39 A CB -1.680 17.337 19.000 0.029 0.000 0.815 39 A HN 0.985 nan 8.150 nan 0.000 0.443 40 T N -1.587 113.002 114.554 0.059 0.000 2.739 40 T HA 0.133 4.483 4.350 -0.000 0.000 0.246 40 T C 1.101 175.851 174.700 0.083 0.000 1.058 40 T CA 0.795 62.930 62.100 0.059 0.000 1.184 40 T CB -0.337 68.558 68.868 0.045 0.000 0.887 40 T HN 0.444 nan 8.240 nan 0.000 0.408 41 Q N 0.611 120.484 119.800 0.121 0.000 2.171 41 Q HA 0.623 4.963 4.340 -0.000 0.000 0.217 41 Q C -0.461 175.694 176.000 0.260 0.000 0.995 41 Q CA -0.368 55.539 55.803 0.175 0.000 0.979 41 Q CB 1.133 29.965 28.738 0.156 0.000 1.152 41 Q HN 0.441 nan 8.270 nan 0.000 0.525 42 T N 0.681 115.417 114.554 0.304 0.000 3.109 42 T HA 0.660 5.010 4.350 -0.000 0.000 0.311 42 T C -1.684 173.216 174.700 0.334 0.000 1.011 42 T CA -0.576 61.664 62.100 0.233 0.000 1.026 42 T CB 0.173 69.093 68.868 0.087 0.000 1.047 42 T HN 0.487 nan 8.240 nan 0.000 0.448 43 F N 2.996 122.965 119.950 0.031 0.000 3.129 43 F HA 0.828 5.355 4.527 0.000 0.000 0.326 43 F C -2.233 173.595 175.800 0.046 0.000 1.202 43 F CA -1.560 56.467 58.000 0.045 0.000 0.929 43 F CB 0.771 39.799 39.000 0.048 0.000 1.473 43 F HN 0.444 nan 8.300 nan 0.000 0.512 44 L N 1.226 122.561 121.223 0.187 0.000 2.319 44 L HA 0.922 5.262 4.340 -0.000 0.000 0.267 44 L C -0.466 176.489 176.870 0.142 0.000 1.011 44 L CA -1.183 53.702 54.840 0.074 0.000 0.818 44 L CB 1.779 43.913 42.059 0.126 0.000 1.316 44 L HN 1.003 nan 8.230 nan 0.000 0.432 45 A N 0.651 123.527 122.820 0.094 0.000 2.469 45 A HA 0.895 5.215 4.320 -0.000 0.000 0.299 45 A C -0.894 176.785 177.584 0.159 0.000 1.098 45 A CA -0.457 51.688 52.037 0.181 0.000 0.737 45 A CB 2.057 21.184 19.000 0.212 0.000 1.312 45 A HN 0.580 nan 8.150 nan 0.000 0.414 46 T N 0.688 115.371 114.554 0.213 0.000 2.928 46 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 46 T C -0.851 173.999 174.700 0.250 0.000 1.000 46 T CA -0.210 62.006 62.100 0.194 0.000 0.989 46 T CB 0.770 69.747 68.868 0.182 0.000 1.005 46 T HN 0.728 nan 8.240 nan 0.000 0.442 47 C N 4.434 123.838 119.300 0.173 0.000 2.415 47 C HA 0.637 5.097 4.460 -0.000 0.000 0.369 47 C C 0.210 175.324 174.990 0.207 0.000 1.279 47 C CA -0.690 58.428 59.018 0.167 0.000 1.886 47 C CB -1.624 26.167 27.740 0.085 0.000 2.468 47 C HN 0.704 nan 8.230 nan 0.000 0.553 48 I N 3.272 124.040 120.570 0.329 0.000 2.569 48 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 48 I C 0.153 176.446 176.117 0.293 0.000 1.088 48 I CA -0.385 61.084 61.300 0.281 0.000 1.047 48 I CB 1.323 39.477 38.000 0.255 0.000 1.237 48 I HN 0.783 nan 8.210 nan 0.000 0.421 49 N N 4.386 123.177 118.700 0.151 0.000 2.714 49 N HA -0.233 4.507 4.740 -0.000 0.000 0.252 49 N C 0.943 176.514 175.510 0.102 0.000 1.014 49 N CA 0.605 53.726 53.050 0.118 0.000 0.735 49 N CB -0.545 38.021 38.487 0.132 0.000 0.924 49 N HN 1.213 nan 8.380 nan 0.000 0.540 50 G N -2.323 106.518 108.800 0.068 0.000 2.205 50 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 50 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 50 G C 0.098 174.991 174.900 -0.012 0.000 0.980 50 G CA 0.373 45.492 45.100 0.032 0.000 0.632 50 G HN 0.405 nan 8.290 nan 0.000 0.533 51 V N 0.688 120.565 119.914 -0.062 0.000 2.459 51 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 51 V C 0.714 176.543 176.094 -0.442 0.000 1.029 51 V CA -0.379 61.713 62.300 -0.346 0.000 0.874 51 V CB 1.703 33.084 31.823 -0.738 0.000 0.985 51 V HN 0.672 nan 8.190 nan 0.000 0.438 52 C N 6.881 125.998 119.300 -0.304 0.000 2.168 52 C HA 0.535 4.995 4.460 -0.000 0.000 0.333 52 C C -0.205 174.733 174.990 -0.087 0.000 1.106 52 C CA -1.071 57.911 59.018 -0.060 0.000 1.574 52 C CB -1.610 26.209 27.740 0.132 0.000 2.055 52 C HN 0.804 nan 8.230 nan 0.000 0.473 53 W N 4.037 125.395 121.300 0.096 0.000 2.283 53 W HA 0.622 5.282 4.660 -0.000 0.000 0.341 53 W C 0.875 177.434 176.519 0.067 0.000 1.206 53 W CA -0.037 57.318 57.345 0.017 0.000 1.294 53 W CB 0.874 30.328 29.460 -0.010 0.000 1.154 53 W HN 0.662 nan 8.180 nan 0.000 0.613 54 T N -0.830 113.882 114.554 0.264 0.000 2.630 54 T HA 0.478 4.828 4.350 -0.000 0.000 0.300 54 T C -1.377 173.399 174.700 0.126 0.000 1.261 54 T CA -0.624 61.625 62.100 0.248 0.000 1.060 54 T CB 0.216 69.322 68.868 0.396 0.000 1.670 54 T HN 0.501 nan 8.240 nan 0.000 0.473 55 V N 1.587 121.529 119.914 0.047 0.000 2.481 55 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 55 V C 0.995 176.947 176.094 -0.236 0.000 1.042 55 V CA -0.529 61.661 62.300 -0.184 0.000 0.928 55 V CB 0.851 32.344 31.823 -0.550 0.000 0.986 55 V HN 0.916 nan 8.190 nan 0.000 0.462 56 Y N 4.124 124.295 120.300 -0.214 0.000 2.181 56 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 56 Y C 2.564 178.361 175.900 -0.172 0.000 1.146 56 Y CA 2.542 60.555 58.100 -0.145 0.000 1.164 56 Y CB -0.239 38.182 38.460 -0.064 0.000 0.982 56 Y HN 0.923 nan 8.280 nan 0.000 0.515 57 H N -2.444 116.584 119.070 -0.071 0.000 2.561 57 H HA 0.059 4.615 4.556 0.000 0.000 0.278 57 H C 1.798 176.911 175.328 -0.358 0.000 1.014 57 H CA 0.934 56.884 56.048 -0.164 0.000 1.211 57 H CB -0.283 29.422 29.762 -0.096 0.000 1.365 57 H HN 0.476 nan 8.280 nan 0.000 0.594 58 G N 0.288 108.628 108.800 -0.766 0.000 2.645 58 G HA2 0.165 4.125 3.960 -0.000 0.000 0.207 58 G HA3 0.165 4.125 3.960 -0.000 0.000 0.207 58 G C 1.805 176.374 174.900 -0.551 0.000 1.145 58 G CA 0.425 44.847 45.100 -1.129 0.000 0.831 58 G HN 0.500 nan 8.290 nan 0.000 0.563 59 A N 0.017 122.657 122.820 -0.301 0.000 1.975 59 A HA 0.481 4.801 4.320 -0.000 0.000 0.215 59 A C 2.028 179.535 177.584 -0.128 0.000 1.170 59 A CA 1.668 53.750 52.037 0.075 0.000 0.656 59 A CB -0.855 18.238 19.000 0.154 0.000 0.821 59 A HN 1.712 nan 8.150 nan 0.000 0.449 60 G N -0.831 107.654 108.800 -0.526 0.000 2.574 60 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.286 60 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.286 60 G C 0.661 175.320 174.900 -0.402 0.000 1.212 60 G CA 1.462 46.132 45.100 -0.717 0.000 0.979 60 G HN 1.319 nan 8.290 nan 0.000 0.557 61 T N -0.827 113.674 114.554 -0.090 0.000 3.215 61 T HA 0.510 4.860 4.350 -0.000 0.000 0.271 61 T C 0.897 175.666 174.700 0.115 0.000 1.012 61 T CA 0.191 62.332 62.100 0.069 0.000 0.899 61 T CB 0.094 69.032 68.868 0.117 0.000 1.089 61 T HN 0.708 nan 8.240 nan 0.000 0.552 62 R N 2.397 122.979 120.500 0.137 0.000 2.734 62 R HA 0.308 4.648 4.340 -0.000 0.000 0.266 62 R C 0.757 177.254 176.300 0.329 0.000 1.044 62 R CA 0.091 56.304 56.100 0.189 0.000 1.128 62 R CB 0.197 30.604 30.300 0.178 0.000 1.010 62 R HN 0.489 nan 8.270 nan 0.000 0.461 63 T N -0.742 113.935 114.554 0.205 0.000 2.868 63 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 63 T C 0.533 175.188 174.700 -0.075 0.000 1.028 63 T CA -0.773 61.426 62.100 0.164 0.000 1.059 63 T CB 0.917 69.811 68.868 0.045 0.000 0.991 63 T HN 0.486 nan 8.240 nan 0.000 0.531 64 I N 1.268 121.550 120.570 -0.479 0.000 2.428 64 I HA 0.584 4.754 4.170 -0.000 0.000 0.296 64 I C 0.477 176.345 176.117 -0.416 0.000 0.985 64 I CA -1.051 59.772 61.300 -0.794 0.000 1.260 64 I CB 1.070 38.087 38.000 -1.639 0.000 1.389 64 I HN 0.987 nan 8.210 nan 0.000 0.484 65 A N 5.322 127.947 122.820 -0.324 0.000 2.407 65 A HA 0.579 4.899 4.320 -0.000 0.000 0.248 65 A C -0.156 177.315 177.584 -0.188 0.000 1.082 65 A CA 0.177 52.093 52.037 -0.202 0.000 0.785 65 A CB 0.409 19.313 19.000 -0.160 0.000 1.020 65 A HN 0.810 nan 8.150 nan 0.000 0.489 66 S N 0.750 116.371 115.700 -0.131 0.000 2.638 66 S HA 0.719 5.189 4.470 -0.000 0.000 0.274 66 S C -2.781 171.773 174.600 -0.077 0.000 1.157 66 S CA -0.869 57.268 58.200 -0.106 0.000 0.826 66 S CB 1.393 64.534 63.200 -0.098 0.000 1.139 66 S HN 0.298 nan 8.310 nan 0.000 0.474 67 P HA 0.345 nan 4.420 nan 0.000 0.249 67 P C 0.233 177.508 177.300 -0.042 0.000 1.229 67 P CA 0.314 63.384 63.100 -0.050 0.000 0.788 67 P CB -0.009 31.665 31.700 -0.044 0.000 1.072 68 K N -0.405 119.969 120.400 -0.043 0.000 2.372 68 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 68 K C 0.747 177.326 176.600 -0.036 0.000 1.022 68 K CA 0.157 56.423 56.287 -0.035 0.000 1.125 68 K CB 0.362 32.843 32.500 -0.031 0.000 0.855 68 K HN 0.149 nan 8.250 nan 0.000 0.524 69 G N 1.763 110.536 108.800 -0.044 0.000 2.434 69 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.671 69 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.671 69 G C -3.054 171.812 174.900 -0.055 0.000 1.280 69 G CA -1.373 43.701 45.100 -0.044 0.000 0.975 69 G HN -0.157 nan 8.290 nan 0.000 0.510 70 P HA 0.442 nan 4.420 nan 0.000 0.269 70 P C -0.231 177.039 177.300 -0.049 0.000 1.209 70 P CA -0.250 62.815 63.100 -0.058 0.000 0.776 70 P CB 1.052 32.733 31.700 -0.031 0.000 0.876 71 V N 3.796 123.669 119.914 -0.068 0.000 2.487 71 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 71 V C 0.567 176.697 176.094 0.059 0.000 1.028 71 V CA -0.912 61.373 62.300 -0.025 0.000 0.860 71 V CB 1.317 33.108 31.823 -0.055 0.000 0.991 71 V HN 0.457 nan 8.190 nan 0.000 0.427 72 I N 1.432 122.062 120.570 0.099 0.000 2.720 72 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 72 I C 0.418 176.691 176.117 0.261 0.000 1.090 72 I CA -0.305 61.091 61.300 0.159 0.000 1.384 72 I CB 0.402 38.448 38.000 0.077 0.000 1.420 72 I HN 0.612 nan 8.210 nan 0.000 0.575 73 Q N 3.524 123.470 119.800 0.243 0.000 2.349 73 Q HA 0.052 4.392 4.340 -0.000 0.000 0.287 73 Q C 0.402 176.382 176.000 -0.033 0.000 1.044 73 Q CA 0.289 56.116 55.803 0.040 0.000 0.918 73 Q CB 1.237 29.912 28.738 -0.106 0.000 1.242 73 Q HN 0.767 nan 8.270 nan 0.000 0.405 74 M N 1.783 121.323 119.600 -0.100 0.000 2.534 74 M HA 0.075 4.555 4.480 -0.000 0.000 0.263 74 M C -0.864 175.116 176.300 -0.534 0.000 1.152 74 M CA 0.803 55.944 55.300 -0.266 0.000 1.145 74 M CB 0.764 33.248 32.600 -0.192 0.000 1.333 74 M HN 0.560 nan 8.290 nan 0.000 0.477 75 Y N -1.068 119.160 120.300 -0.121 0.000 2.470 75 Y HA 0.429 4.978 4.550 -0.001 0.000 0.341 75 Y C -0.760 175.115 175.900 -0.041 0.000 1.021 75 Y CA -1.078 56.999 58.100 -0.039 0.000 1.025 75 Y CB 2.023 40.510 38.460 0.045 0.000 1.266 75 Y HN -0.253 nan 8.280 nan 0.000 0.448 76 T N 2.773 117.412 114.554 0.141 0.000 2.921 76 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 76 T C -1.109 173.633 174.700 0.070 0.000 1.013 76 T CA -0.947 61.210 62.100 0.095 0.000 0.990 76 T CB 1.033 69.943 68.868 0.070 0.000 1.023 76 T HN 0.524 nan 8.240 nan 0.000 0.447 77 N N 2.966 121.684 118.700 0.030 0.000 2.726 77 N HA 0.148 4.888 4.740 -0.000 0.000 0.253 77 N C 1.114 176.540 175.510 -0.140 0.000 1.530 77 N CA -0.237 52.796 53.050 -0.028 0.000 0.772 77 N CB 0.752 39.252 38.487 0.021 0.000 1.220 77 N HN 0.342 nan 8.380 nan 0.000 0.508 78 V N 0.211 119.954 119.914 -0.285 0.000 2.546 78 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 78 V C 1.738 177.653 176.094 -0.299 0.000 1.076 78 V CA 1.535 63.513 62.300 -0.537 0.000 1.087 78 V CB -0.254 31.228 31.823 -0.569 0.000 0.674 78 V HN 0.418 nan 8.190 nan 0.000 0.470 79 D N 0.545 120.842 120.400 -0.171 0.000 2.088 79 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 79 D C 2.169 178.417 176.300 -0.086 0.000 0.992 79 D CA 1.666 55.601 54.000 -0.108 0.000 0.831 79 D CB -0.292 40.462 40.800 -0.076 0.000 0.973 79 D HN 0.553 nan 8.370 nan 0.000 0.447 80 Q N 0.195 119.951 119.800 -0.073 0.000 2.373 80 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 80 Q C -0.349 175.635 176.000 -0.025 0.000 0.942 80 Q CA 0.015 55.788 55.803 -0.051 0.000 0.953 80 Q CB 0.331 29.037 28.738 -0.054 0.000 1.022 80 Q HN 0.117 nan 8.270 nan 0.000 0.502 81 D N 0.047 120.436 120.400 -0.018 0.000 2.837 81 D HA -0.193 4.447 4.640 -0.000 0.000 0.230 81 D C -1.427 174.917 176.300 0.074 0.000 1.152 81 D CA 0.528 54.566 54.000 0.063 0.000 0.736 81 D CB -0.797 40.061 40.800 0.097 0.000 1.084 81 D HN 0.229 nan 8.370 nan 0.000 0.429 82 L N -0.202 121.057 121.223 0.061 0.000 2.349 82 L HA 0.702 5.042 4.340 -0.000 0.000 0.278 82 L C -1.129 175.822 176.870 0.135 0.000 0.996 82 L CA -0.692 54.197 54.840 0.083 0.000 0.825 82 L CB 2.072 44.148 42.059 0.028 0.000 1.243 82 L HN -0.143 nan 8.230 nan 0.000 0.412 83 V N 3.739 123.722 119.914 0.115 0.000 2.735 83 V HA 0.931 5.050 4.120 -0.000 0.000 0.310 83 V C 0.032 176.055 176.094 -0.119 0.000 1.061 83 V CA -0.214 62.064 62.300 -0.036 0.000 0.913 83 V CB 2.074 33.769 31.823 -0.213 0.000 1.005 83 V HN 0.899 nan 8.190 nan 0.000 0.428 84 G N 3.385 112.007 108.800 -0.297 0.000 2.719 84 G HA2 0.596 4.556 3.960 -0.000 0.000 0.298 84 G HA3 0.596 4.556 3.960 -0.000 0.000 0.298 84 G C -1.357 173.228 174.900 -0.524 0.000 1.433 84 G CA -0.434 44.322 45.100 -0.574 0.000 1.034 84 G HN 0.498 nan 8.290 nan 0.000 0.517 85 W N 0.886 122.077 121.300 -0.183 0.000 2.485 85 W HA 0.421 5.081 4.660 -0.000 0.000 0.364 85 W C -2.317 174.093 176.519 -0.182 0.000 1.171 85 W CA -2.300 54.965 57.345 -0.133 0.000 1.304 85 W CB 1.277 30.686 29.460 -0.086 0.000 1.335 85 W HN 0.262 nan 8.180 nan 0.000 0.643 86 P HA 0.072 nan 4.420 nan 0.000 0.267 86 P C -0.201 177.119 177.300 0.033 0.000 1.209 86 P CA 0.283 63.409 63.100 0.042 0.000 0.763 86 P CB 0.214 31.936 31.700 0.036 0.000 0.816 87 A N 6.625 129.444 122.820 -0.001 0.000 2.546 87 A HA 0.264 4.584 4.320 -0.000 0.000 0.243 87 A C -1.429 176.148 177.584 -0.012 0.000 1.063 87 A CA -0.530 51.508 52.037 -0.000 0.000 0.757 87 A CB -1.098 17.901 19.000 -0.001 0.000 0.991 87 A HN 0.430 nan 8.150 nan 0.000 0.503 88 P HA 0.163 nan 4.420 nan 0.000 0.289 88 P C -0.599 176.678 177.300 -0.039 0.000 1.299 88 P CA -0.415 62.653 63.100 -0.053 0.000 0.766 88 P CB 0.424 32.072 31.700 -0.087 0.000 1.226 89 Q N -1.151 118.622 119.800 -0.045 0.000 2.314 89 Q HA 0.430 4.770 4.340 -0.000 0.000 0.258 89 Q C 0.743 176.723 176.000 -0.033 0.000 0.954 89 Q CA 0.425 56.207 55.803 -0.034 0.000 0.890 89 Q CB 0.280 28.996 28.738 -0.036 0.000 1.210 89 Q HN 0.859 nan 8.270 nan 0.000 0.410 90 G N 1.360 110.145 108.800 -0.024 0.000 2.165 90 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 90 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 90 G C -0.141 174.749 174.900 -0.017 0.000 1.035 90 G CA 0.225 45.313 45.100 -0.021 0.000 0.744 90 G HN 0.721 nan 8.290 nan 0.000 0.501 91 S N -1.010 114.682 115.700 -0.012 0.000 2.570 91 S HA 0.917 5.387 4.470 -0.000 0.000 0.286 91 S C -0.395 174.206 174.600 0.003 0.000 1.099 91 S CA -0.127 58.071 58.200 -0.004 0.000 0.913 91 S CB 2.325 65.523 63.200 -0.003 0.000 1.085 91 S HN 1.318 nan 8.310 nan 0.000 0.480 92 R N 0.594 121.100 120.500 0.010 0.000 2.725 92 R HA 0.740 5.080 4.340 -0.000 0.000 0.277 92 R C -1.110 175.204 176.300 0.023 0.000 0.987 92 R CA -0.725 55.382 56.100 0.012 0.000 0.901 92 R CB 1.527 31.832 30.300 0.008 0.000 1.207 92 R HN 0.496 nan 8.270 nan 0.000 0.463 93 S N 2.081 117.795 115.700 0.024 0.000 2.610 93 S HA 0.395 4.864 4.470 -0.000 0.000 0.273 93 S C 0.259 174.870 174.600 0.019 0.000 1.274 93 S CA -0.777 57.445 58.200 0.038 0.000 1.023 93 S CB 0.686 63.912 63.200 0.044 0.000 0.962 93 S HN 0.346 nan 8.310 nan 0.000 0.523 94 L N 1.708 122.948 121.223 0.028 0.000 2.454 94 L HA 0.430 4.770 4.340 -0.000 0.000 0.256 94 L C 0.374 177.212 176.870 -0.054 0.000 1.136 94 L CA -0.572 54.260 54.840 -0.014 0.000 0.804 94 L CB 0.754 42.821 42.059 0.013 0.000 1.181 94 L HN 0.564 nan 8.230 nan 0.000 0.469 95 T N -0.101 114.353 114.554 -0.166 0.000 2.859 95 T HA 0.384 4.734 4.350 -0.000 0.000 0.281 95 T C -2.555 172.057 174.700 -0.147 0.000 1.005 95 T CA -1.775 60.205 62.100 -0.199 0.000 1.025 95 T CB 1.383 70.024 68.868 -0.379 0.000 0.977 95 T HN 0.261 nan 8.240 nan 0.000 0.458 96 P HA 0.091 nan 4.420 nan 0.000 0.265 96 P C 0.243 177.570 177.300 0.045 0.000 1.193 96 P CA -0.640 62.452 63.100 -0.014 0.000 0.765 96 P CB 0.121 31.811 31.700 -0.016 0.000 0.823 97 C N 3.969 123.322 119.300 0.088 0.000 2.596 97 C HA 0.148 4.608 4.460 -0.000 0.000 0.414 97 C C 1.722 176.770 174.990 0.097 0.000 1.396 97 C CA 1.173 60.275 59.018 0.140 0.000 1.698 97 C CB -1.299 26.491 27.740 0.084 0.000 2.572 97 C HN 0.806 nan 8.230 nan 0.000 0.604 98 T N 0.885 115.506 114.554 0.113 0.000 3.058 98 T HA 0.032 4.381 4.350 -0.000 0.000 0.278 98 T C 1.150 175.876 174.700 0.044 0.000 0.974 98 T CA 0.549 62.691 62.100 0.071 0.000 0.893 98 T CB -0.824 68.092 68.868 0.080 0.000 1.138 98 T HN 1.019 nan 8.240 nan 0.000 0.529 99 C N 0.663 119.981 119.300 0.030 0.000 2.563 99 C HA 0.663 5.122 4.460 -0.000 0.000 0.268 99 C C 2.480 177.477 174.990 0.012 0.000 1.365 99 C CA 0.010 59.033 59.018 0.009 0.000 1.754 99 C CB -1.327 26.403 27.740 -0.017 0.000 1.932 99 C HN 0.859 nan 8.230 nan 0.000 0.536 100 G N 1.369 110.180 108.800 0.018 0.000 2.175 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 100 G C 0.360 175.269 174.900 0.014 0.000 0.979 100 G CA 0.859 45.970 45.100 0.019 0.000 0.663 100 G HN 1.182 nan 8.290 nan 0.000 0.533 101 S N -0.760 114.946 115.700 0.009 0.000 2.549 101 S HA 0.362 4.832 4.470 -0.000 0.000 0.278 101 S C 1.540 176.140 174.600 -0.001 0.000 1.344 101 S CA 1.058 59.262 58.200 0.005 0.000 1.025 101 S CB 0.788 63.993 63.200 0.009 0.000 0.851 101 S HN 0.641 nan 8.310 nan 0.000 0.530 102 S N 1.363 117.057 115.700 -0.009 0.000 2.539 102 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 102 S C -0.566 173.996 174.600 -0.063 0.000 0.987 102 S CA -0.394 57.796 58.200 -0.017 0.000 0.929 102 S CB 0.055 63.252 63.200 -0.005 0.000 0.832 102 S HN 0.706 nan 8.310 nan 0.000 0.492 103 D N 2.378 122.729 120.400 -0.081 0.000 2.347 103 D HA 0.366 5.006 4.640 -0.000 0.000 0.235 103 D C -0.359 175.736 176.300 -0.343 0.000 1.149 103 D CA 0.151 54.039 54.000 -0.186 0.000 0.850 103 D CB 0.973 41.724 40.800 -0.082 0.000 1.061 103 D HN 0.234 nan 8.370 nan 0.000 0.487 104 L N 1.751 122.646 121.223 -0.547 0.000 2.301 104 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 104 L C -0.983 175.325 176.870 -0.936 0.000 1.016 104 L CA -1.152 53.373 54.840 -0.525 0.000 0.821 104 L CB 1.425 43.310 42.059 -0.291 0.000 1.346 104 L HN 0.248 nan 8.230 nan 0.000 0.429 105 Y N 0.957 121.213 120.300 -0.073 0.000 2.331 105 Y HA 0.438 4.988 4.550 0.000 0.000 0.326 105 Y C -0.440 175.410 175.900 -0.084 0.000 1.020 105 Y CA -0.485 57.579 58.100 -0.060 0.000 1.136 105 Y CB 1.948 40.385 38.460 -0.040 0.000 1.157 105 Y HN 0.318 nan 8.280 nan 0.000 0.444 106 L N 3.966 125.191 121.223 0.002 0.000 2.371 106 L HA 0.712 5.051 4.340 -0.000 0.000 0.272 106 L C -0.899 175.955 176.870 -0.027 0.000 1.124 106 L CA -0.415 54.382 54.840 -0.071 0.000 0.816 106 L CB 0.785 42.731 42.059 -0.188 0.000 1.129 106 L HN 0.472 nan 8.230 nan 0.000 0.448 107 V N 3.723 123.616 119.914 -0.036 0.000 2.384 107 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 107 V C 0.429 176.496 176.094 -0.046 0.000 1.020 107 V CA -0.380 61.908 62.300 -0.019 0.000 0.850 107 V CB 1.381 33.208 31.823 0.006 0.000 0.987 107 V HN 0.944 nan 8.190 nan 0.000 0.436 108 T N 2.035 116.549 114.554 -0.065 0.000 2.788 108 T HA 0.292 4.642 4.350 -0.000 0.000 0.280 108 T C 1.072 175.727 174.700 -0.075 0.000 0.984 108 T CA -0.384 61.664 62.100 -0.087 0.000 0.972 108 T CB 0.697 69.472 68.868 -0.153 0.000 1.039 108 T HN 0.761 nan 8.240 nan 0.000 0.530 109 R N -0.711 119.716 120.500 -0.122 0.000 2.323 109 R HA 0.114 4.454 4.340 -0.000 0.000 0.198 109 R C 0.643 176.721 176.300 -0.370 0.000 0.988 109 R CA 0.721 56.696 56.100 -0.209 0.000 1.041 109 R CB -0.657 29.506 30.300 -0.228 0.000 0.926 109 R HN 0.785 nan 8.270 nan 0.000 0.476 110 H N 0.460 119.477 119.070 -0.088 0.000 2.520 110 H HA 0.421 4.977 4.556 -0.000 0.000 0.284 110 H C 0.470 175.757 175.328 -0.068 0.000 1.037 110 H CA 0.342 56.340 56.048 -0.084 0.000 1.168 110 H CB 1.150 30.836 29.762 -0.127 0.000 1.497 110 H HN 0.390 nan 8.280 nan 0.000 0.547 111 A N 0.790 123.610 122.820 -0.001 0.000 2.832 111 A HA -0.229 4.091 4.320 -0.000 0.000 0.280 111 A C -0.282 177.309 177.584 0.013 0.000 1.464 111 A CA 0.806 52.844 52.037 0.002 0.000 0.804 111 A CB -1.856 17.148 19.000 0.007 0.000 1.020 111 A HN 0.465 nan 8.150 nan 0.000 0.563 112 D N -0.664 119.735 120.400 -0.002 0.000 2.304 112 D HA 0.475 5.114 4.640 -0.000 0.000 0.247 112 D C 0.129 176.447 176.300 0.030 0.000 1.089 112 D CA 0.035 54.046 54.000 0.019 0.000 0.910 112 D CB 1.581 42.367 40.800 -0.024 0.000 1.199 112 D HN 0.179 nan 8.370 nan 0.000 0.426 113 V N 2.779 122.735 119.914 0.069 0.000 2.417 113 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 113 V C 0.241 176.412 176.094 0.128 0.000 1.024 113 V CA -0.643 61.706 62.300 0.082 0.000 0.861 113 V CB 1.466 33.326 31.823 0.062 0.000 0.985 113 V HN 0.346 nan 8.190 nan 0.000 0.436 114 I N 7.368 128.010 120.570 0.119 0.000 2.382 114 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 114 I C -2.424 173.741 176.117 0.079 0.000 1.007 114 I CA -2.083 59.279 61.300 0.104 0.000 1.142 114 I CB 2.322 40.361 38.000 0.065 0.000 1.289 114 I HN 0.433 nan 8.210 nan 0.000 0.453 115 P HA 0.163 nan 4.420 nan 0.000 0.268 115 P C -0.824 176.397 177.300 -0.131 0.000 1.205 115 P CA -0.073 62.986 63.100 -0.070 0.000 0.771 115 P CB 0.980 32.694 31.700 0.023 0.000 0.858 116 V N 3.404 123.170 119.914 -0.246 0.000 2.817 116 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 116 V C -0.281 175.716 176.094 -0.162 0.000 1.151 116 V CA -0.713 61.498 62.300 -0.148 0.000 0.929 116 V CB 2.462 34.215 31.823 -0.115 0.000 1.030 116 V HN 0.404 nan 8.190 nan 0.000 0.427 117 R N 3.642 124.095 120.500 -0.078 0.000 2.295 117 R HA 0.510 4.850 4.340 -0.000 0.000 0.324 117 R C -0.114 176.185 176.300 -0.001 0.000 0.968 117 R CA -0.519 55.546 56.100 -0.059 0.000 0.837 117 R CB 0.859 31.135 30.300 -0.041 0.000 1.133 117 R HN 0.725 nan 8.270 nan 0.000 0.450 118 R N 4.128 124.634 120.500 0.009 0.000 2.458 118 R HA 0.040 4.380 4.340 -0.000 0.000 0.303 118 R C 0.163 176.497 176.300 0.057 0.000 1.013 118 R CA -0.035 56.112 56.100 0.078 0.000 1.026 118 R CB 0.433 30.782 30.300 0.081 0.000 0.948 118 R HN 0.615 nan 8.270 nan 0.000 0.417 119 R N 3.259 123.797 120.500 0.063 0.000 1.909 119 R HA 0.162 4.502 4.340 -0.000 0.000 0.173 119 R C 1.323 177.633 176.300 0.016 0.000 1.536 119 R CA 1.044 57.160 56.100 0.027 0.000 1.352 119 R CB -1.214 29.094 30.300 0.013 0.000 0.888 119 R HN 0.791 nan 8.270 nan 0.000 0.503 120 G N 0.449 109.242 108.800 -0.011 0.000 3.311 120 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.169 120 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.169 120 G C 0.147 175.027 174.900 -0.032 0.000 1.852 120 G CA 0.273 45.354 45.100 -0.031 0.000 1.010 120 G HN 0.246 nan 8.290 nan 0.000 0.530 121 D N -0.833 119.511 120.400 -0.093 0.000 2.355 121 D HA 0.141 4.781 4.640 -0.000 0.000 0.206 121 D C 1.760 177.889 176.300 -0.286 0.000 1.010 121 D CA 1.071 55.014 54.000 -0.096 0.000 0.875 121 D CB 0.619 41.364 40.800 -0.090 0.000 0.966 121 D HN 0.291 nan 8.370 nan 0.000 0.512 122 S N -1.281 114.086 115.700 -0.555 0.000 3.051 122 S HA 0.282 4.752 4.470 -0.000 0.000 0.250 122 S C 0.350 174.357 174.600 -0.989 0.000 0.906 122 S CA -0.688 56.755 58.200 -1.263 0.000 1.234 122 S CB 1.048 63.841 63.200 -0.677 0.000 1.175 122 S HN -0.086 nan 8.310 nan 0.000 0.635 123 R N 1.120 121.344 120.500 -0.460 0.000 2.562 123 R HA 0.758 5.098 4.340 -0.000 0.000 0.298 123 R C -0.311 176.047 176.300 0.097 0.000 0.961 123 R CA 0.154 56.176 56.100 -0.130 0.000 0.881 123 R CB 1.520 31.773 30.300 -0.077 0.000 1.159 123 R HN 0.314 nan 8.270 nan 0.000 0.450 124 G N 0.820 109.737 108.800 0.195 0.000 2.696 124 G HA2 0.445 4.405 3.960 -0.000 0.000 0.295 124 G HA3 0.445 4.405 3.960 -0.000 0.000 0.295 124 G C -1.570 173.393 174.900 0.105 0.000 1.398 124 G CA -0.707 44.502 45.100 0.182 0.000 0.920 124 G HN 0.604 nan 8.290 nan 0.000 0.492 125 S N 1.097 116.829 115.700 0.053 0.000 2.473 125 S HA 0.606 5.076 4.470 -0.000 0.000 0.307 125 S C -0.000 174.606 174.600 0.010 0.000 1.094 125 S CA -0.857 57.363 58.200 0.033 0.000 1.070 125 S CB 1.477 64.689 63.200 0.021 0.000 1.019 125 S HN 0.623 nan 8.310 nan 0.000 0.480 126 L N 3.825 125.056 121.223 0.014 0.000 2.534 126 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 126 L C 1.415 178.281 176.870 -0.007 0.000 1.178 126 L CA -0.403 54.437 54.840 -0.001 0.000 0.907 126 L CB -0.229 41.836 42.059 0.010 0.000 1.164 126 L HN 0.757 nan 8.230 nan 0.000 0.482 127 L N 1.597 122.809 121.223 -0.018 0.000 2.349 127 L HA -0.109 4.231 4.340 -0.000 0.000 0.220 127 L C 0.805 177.670 176.870 -0.008 0.000 1.130 127 L CA 1.143 55.975 54.840 -0.014 0.000 0.791 127 L CB -0.408 41.641 42.059 -0.017 0.000 0.918 127 L HN 0.616 nan 8.230 nan 0.000 0.444 128 S N -0.815 114.880 115.700 -0.008 0.000 2.721 128 S HA 0.416 4.886 4.470 -0.000 0.000 0.264 128 S C -2.351 172.237 174.600 -0.019 0.000 1.161 128 S CA -0.948 57.243 58.200 -0.016 0.000 1.113 128 S CB 1.757 64.944 63.200 -0.021 0.000 1.079 128 S HN -0.122 nan 8.310 nan 0.000 0.479 129 P HA 0.430 nan 4.420 nan 0.000 0.274 129 P C -0.602 176.680 177.300 -0.030 0.000 1.231 129 P CA -0.445 62.651 63.100 -0.008 0.000 0.790 129 P CB 0.546 32.246 31.700 -0.000 0.000 0.951 130 R N 0.510 120.997 120.500 -0.021 0.000 2.733 130 R HA 0.526 4.866 4.340 -0.000 0.000 0.272 130 R C -3.189 173.110 176.300 -0.002 0.000 1.029 130 R CA -2.337 53.728 56.100 -0.059 0.000 0.888 130 R CB -0.277 29.914 30.300 -0.182 0.000 1.251 130 R HN 0.120 nan 8.270 nan 0.000 0.464 131 P HA -0.076 nan 4.420 nan 0.000 0.264 131 P C 0.832 178.197 177.300 0.109 0.000 1.173 131 P CA -0.105 63.021 63.100 0.043 0.000 0.761 131 P CB 0.478 32.199 31.700 0.035 0.000 0.794 132 I N 2.655 123.287 120.570 0.103 0.000 2.493 132 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 132 I C 2.036 178.247 176.117 0.156 0.000 1.160 132 I CA 1.918 63.296 61.300 0.129 0.000 1.445 132 I CB -0.903 37.157 38.000 0.100 0.000 1.086 132 I HN 0.358 nan 8.210 nan 0.000 0.433 133 S N -0.350 115.436 115.700 0.143 0.000 2.442 133 S HA -0.260 4.210 4.470 -0.000 0.000 0.236 133 S C 1.996 176.715 174.600 0.197 0.000 1.007 133 S CA 0.739 59.028 58.200 0.148 0.000 0.965 133 S CB -0.948 62.321 63.200 0.114 0.000 0.773 133 S HN 0.532 nan 8.310 nan 0.000 0.504 134 Y N 2.100 122.441 120.300 0.067 0.000 2.561 134 Y HA 0.318 4.868 4.550 -0.000 0.000 0.291 134 Y C 1.370 177.335 175.900 0.108 0.000 1.141 134 Y CA 0.473 58.613 58.100 0.067 0.000 1.303 134 Y CB 0.029 38.509 38.460 0.033 0.000 1.015 134 Y HN 0.294 nan 8.280 nan 0.000 0.547 135 L N -0.665 120.665 121.223 0.178 0.000 3.069 135 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 135 L C 0.117 177.115 176.870 0.213 0.000 1.201 135 L CA -0.205 54.721 54.840 0.143 0.000 1.015 135 L CB 0.015 42.172 42.059 0.164 0.000 1.371 135 L HN -0.238 nan 8.230 nan 0.000 0.574 136 K N 1.463 121.974 120.400 0.186 0.000 2.368 136 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 136 K C 1.104 177.802 176.600 0.163 0.000 1.035 136 K CA 0.842 57.236 56.287 0.178 0.000 0.973 136 K CB 0.809 33.398 32.500 0.149 0.000 0.957 136 K HN 0.270 nan 8.250 nan 0.000 0.474 137 G N 1.630 110.538 108.800 0.179 0.000 2.141 137 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 137 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 137 G C 0.481 175.493 174.900 0.187 0.000 0.982 137 G CA 0.326 45.526 45.100 0.166 0.000 0.662 137 G HN 0.570 nan 8.290 nan 0.000 0.527 138 S N -0.133 115.731 115.700 0.274 0.000 2.559 138 S HA 0.324 4.794 4.470 -0.000 0.000 0.226 138 S C 1.193 176.115 174.600 0.536 0.000 1.000 138 S CA 0.526 58.922 58.200 0.327 0.000 0.948 138 S CB 0.474 63.828 63.200 0.257 0.000 0.870 138 S HN 1.154 nan 8.310 nan 0.000 0.497 139 S N 1.044 116.982 115.700 0.396 0.000 2.549 139 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 139 S C 1.341 176.086 174.600 0.242 0.000 1.320 139 S CA 0.215 58.493 58.200 0.131 0.000 1.058 139 S CB 0.791 63.953 63.200 -0.063 0.000 0.882 139 S HN 0.666 nan 8.310 nan 0.000 0.498 140 G N 1.764 110.692 108.800 0.213 0.000 2.175 140 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.244 140 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.244 140 G C 0.476 175.522 174.900 0.243 0.000 0.982 140 G CA -0.182 45.058 45.100 0.233 0.000 0.641 140 G HN 1.313 nan 8.290 nan 0.000 0.527 141 G N 0.625 109.601 108.800 0.295 0.000 2.636 141 G HA2 0.565 4.525 3.960 -0.000 0.000 0.246 141 G HA3 0.565 4.525 3.960 -0.000 0.000 0.246 141 G C -1.790 173.215 174.900 0.175 0.000 1.216 141 G CA -0.029 45.198 45.100 0.212 0.000 0.854 141 G HN 0.384 nan 8.290 nan 0.000 0.572 142 P HA 0.524 nan 4.420 nan 0.000 0.285 142 P C -1.147 176.150 177.300 -0.006 0.000 1.285 142 P CA -0.807 62.324 63.100 0.051 0.000 0.854 142 P CB 2.031 33.758 31.700 0.044 0.000 1.180 143 L N 0.904 122.080 121.223 -0.078 0.000 2.349 143 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 143 L C -0.219 176.591 176.870 -0.099 0.000 0.996 143 L CA -0.276 54.473 54.840 -0.151 0.000 0.825 143 L CB 1.254 43.074 42.059 -0.399 0.000 1.243 143 L HN 0.186 nan 8.230 nan 0.000 0.412 144 L N 2.413 123.636 121.223 0.001 0.000 2.334 144 L HA 0.695 5.035 4.340 -0.000 0.000 0.273 144 L C 0.226 177.175 176.870 0.132 0.000 1.013 144 L CA -0.902 53.978 54.840 0.067 0.000 0.816 144 L CB 1.726 43.843 42.059 0.097 0.000 1.278 144 L HN 0.679 nan 8.230 nan 0.000 0.431 145 C N -0.136 119.226 119.300 0.103 0.000 2.470 145 C HA 0.418 4.878 4.460 -0.000 0.000 0.350 145 C C -0.960 174.133 174.990 0.172 0.000 1.341 145 C CA -1.036 58.051 59.018 0.114 0.000 2.440 145 C CB 0.607 28.372 27.740 0.042 0.000 2.295 145 C HN 0.686 nan 8.230 nan 0.000 0.645 146 P HA -0.171 nan 4.420 nan 0.000 0.219 146 P C 1.590 178.865 177.300 -0.042 0.000 1.158 146 P CA 3.415 66.575 63.100 0.099 0.000 0.895 146 P CB -0.295 31.444 31.700 0.064 0.000 0.792 147 A N -1.486 121.271 122.820 -0.105 0.000 2.216 147 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 147 A C 1.756 179.257 177.584 -0.138 0.000 1.160 147 A CA 1.165 53.060 52.037 -0.237 0.000 0.725 147 A CB -1.437 17.222 19.000 -0.569 0.000 0.784 147 A HN 0.295 nan 8.150 nan 0.000 0.472 148 G N -1.466 107.324 108.800 -0.017 0.000 2.148 148 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 148 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 148 G C 0.077 175.101 174.900 0.208 0.000 0.981 148 G CA 0.543 45.688 45.100 0.074 0.000 0.670 148 G HN 0.814 nan 8.290 nan 0.000 0.528 149 H N 0.074 119.151 119.070 0.013 0.000 2.546 149 H HA 0.547 5.103 4.556 -0.000 0.000 0.365 149 H C 0.799 176.128 175.328 0.002 0.000 1.220 149 H CA -0.380 55.674 56.048 0.009 0.000 1.386 149 H CB 1.229 30.996 29.762 0.009 0.000 1.510 149 H HN 0.442 nan 8.280 nan 0.000 0.591 150 A N 1.858 124.732 122.820 0.090 0.000 2.320 150 A HA 0.268 4.588 4.320 -0.000 0.000 0.287 150 A C 0.687 178.268 177.584 -0.005 0.000 1.181 150 A CA -0.476 51.575 52.037 0.023 0.000 0.831 150 A CB 0.448 19.448 19.000 0.000 0.000 1.102 150 A HN 0.537 nan 8.150 nan 0.000 0.513 151 V N 2.269 122.150 119.914 -0.055 0.000 3.048 151 V HA 0.439 4.559 4.120 -0.000 0.000 0.241 151 V C 1.197 177.212 176.094 -0.131 0.000 1.129 151 V CA 1.314 63.558 62.300 -0.094 0.000 1.128 151 V CB 0.172 31.904 31.823 -0.153 0.000 0.849 151 V HN 1.254 nan 8.190 nan 0.000 0.475 152 G N -0.718 107.967 108.800 -0.192 0.000 2.466 152 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 152 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 152 G C -1.893 172.982 174.900 -0.042 0.000 1.460 152 G CA -0.765 44.283 45.100 -0.086 0.000 0.791 152 G HN 0.046 nan 8.290 nan 0.000 0.505 153 L N 0.335 121.604 121.223 0.077 0.000 2.343 153 L HA 0.623 4.962 4.340 -0.000 0.000 0.275 153 L C -0.320 176.709 176.870 0.265 0.000 1.056 153 L CA -0.914 54.007 54.840 0.134 0.000 0.804 153 L CB 1.677 43.791 42.059 0.091 0.000 1.203 153 L HN 0.564 nan 8.230 nan 0.000 0.440 154 F N 2.207 122.228 119.950 0.119 0.000 2.411 154 F HA 0.395 4.922 4.527 -0.000 0.000 0.350 154 F C 0.822 176.724 175.800 0.169 0.000 1.114 154 F CA -0.125 57.974 58.000 0.165 0.000 1.135 154 F CB 0.858 39.929 39.000 0.118 0.000 1.120 154 F HN 0.412 nan 8.300 nan 0.000 0.495 155 R N 3.611 123.929 120.500 -0.304 0.000 2.119 155 R HA 0.613 4.953 4.340 -0.000 0.000 0.202 155 R C -0.609 175.445 176.300 -0.410 0.000 1.114 155 R CA 0.587 56.532 56.100 -0.258 0.000 1.089 155 R CB 0.430 30.701 30.300 -0.048 0.000 1.000 155 R HN 0.741 nan 8.270 nan 0.000 0.487 156 A N -0.166 122.435 122.820 -0.365 0.000 2.612 156 A HA 0.706 5.026 4.320 -0.000 0.000 0.293 156 A C -1.756 175.862 177.584 0.057 0.000 1.075 156 A CA -0.479 51.435 52.037 -0.204 0.000 0.680 156 A CB 1.510 20.438 19.000 -0.120 0.000 1.279 156 A HN 0.248 nan 8.150 nan 0.000 0.411 157 A N 0.763 123.653 122.820 0.117 0.000 2.260 157 A HA 0.598 4.918 4.320 -0.000 0.000 0.314 157 A C -0.160 177.487 177.584 0.105 0.000 1.257 157 A CA -0.384 51.774 52.037 0.202 0.000 0.871 157 A CB 0.150 19.287 19.000 0.229 0.000 1.166 157 A HN 1.377 nan 8.150 nan 0.000 0.522 158 V N 2.354 122.328 119.914 0.100 0.000 2.529 158 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 158 V C 0.370 176.500 176.094 0.059 0.000 1.028 158 V CA 0.358 62.694 62.300 0.060 0.000 1.074 158 V CB -0.456 31.400 31.823 0.054 0.000 0.958 158 V HN 1.241 nan 8.190 nan 0.000 0.481 159 C N 1.829 121.154 119.300 0.042 0.000 3.113 159 C HA 0.537 4.997 4.460 -0.000 0.000 0.376 159 C C -0.042 174.964 174.990 0.026 0.000 1.077 159 C CA -0.927 58.115 59.018 0.039 0.000 1.253 159 C CB 0.230 28.001 27.740 0.052 0.000 1.637 159 C HN 0.725 nan 8.230 nan 0.000 0.535 160 T N 3.340 117.907 114.554 0.022 0.000 2.856 160 T HA 0.314 4.664 4.350 -0.000 0.000 0.306 160 T C 0.790 175.501 174.700 0.018 0.000 1.062 160 T CA -0.220 61.890 62.100 0.016 0.000 1.083 160 T CB 0.279 69.155 68.868 0.013 0.000 0.984 160 T HN 1.031 nan 8.240 nan 0.000 0.542 161 R N 1.132 121.641 120.500 0.015 0.000 2.583 161 R HA 0.123 4.463 4.340 -0.000 0.000 0.274 161 R C 1.219 177.529 176.300 0.018 0.000 0.998 161 R CA 0.757 56.866 56.100 0.015 0.000 1.081 161 R CB -1.306 29.001 30.300 0.012 0.000 0.940 161 R HN 1.010 nan 8.270 nan 0.000 0.413 162 G N 1.597 110.410 108.800 0.022 0.000 2.779 162 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.230 162 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.230 162 G C -0.198 174.722 174.900 0.033 0.000 1.243 162 G CA 0.347 45.462 45.100 0.025 0.000 0.769 162 G HN 0.647 nan 8.290 nan 0.000 0.516 163 V N 1.877 121.809 119.914 0.030 0.000 2.407 163 V HA 0.749 4.869 4.120 -0.000 0.000 0.291 163 V C 0.667 176.786 176.094 0.042 0.000 1.018 163 V CA -0.349 61.969 62.300 0.031 0.000 0.842 163 V CB 1.222 33.054 31.823 0.016 0.000 0.996 163 V HN 1.287 nan 8.190 nan 0.000 0.426 164 A N 4.618 127.474 122.820 0.060 0.000 2.488 164 A HA 0.391 4.711 4.320 -0.000 0.000 0.249 164 A C 0.930 178.549 177.584 0.059 0.000 1.083 164 A CA 0.247 52.330 52.037 0.076 0.000 0.768 164 A CB 0.264 19.331 19.000 0.111 0.000 1.017 164 A HN 0.876 nan 8.150 nan 0.000 0.496 165 K N 0.699 121.134 120.400 0.058 0.000 2.511 165 K HA 0.459 4.779 4.320 -0.000 0.000 0.206 165 K C 0.300 176.928 176.600 0.047 0.000 1.333 165 K CA 0.962 57.274 56.287 0.041 0.000 0.957 165 K CB 0.655 33.174 32.500 0.031 0.000 1.172 165 K HN 0.904 nan 8.250 nan 0.000 0.547 166 A N 0.517 123.378 122.820 0.068 0.000 2.568 166 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 166 A C -1.425 176.240 177.584 0.135 0.000 1.159 166 A CA -0.548 51.539 52.037 0.082 0.000 0.679 166 A CB 1.458 20.495 19.000 0.062 0.000 1.285 166 A HN -0.025 nan 8.150 nan 0.000 0.428 167 V N -1.414 118.607 119.914 0.177 0.000 2.925 167 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 167 V C -1.171 175.081 176.094 0.263 0.000 1.104 167 V CA -0.645 61.834 62.300 0.298 0.000 0.954 167 V CB 1.715 33.781 31.823 0.404 0.000 1.022 167 V HN 0.924 nan 8.190 nan 0.000 0.427 168 D N 2.945 123.483 120.400 0.230 0.000 2.168 168 D HA 0.728 5.368 4.640 -0.000 0.000 0.246 168 D C -0.814 175.606 176.300 0.201 0.000 1.050 168 D CA -0.153 53.892 54.000 0.075 0.000 0.857 168 D CB 1.453 42.247 40.800 -0.010 0.000 1.169 168 D HN 0.738 nan 8.370 nan 0.000 0.453 169 F N 1.459 121.453 119.950 0.074 0.000 2.591 169 F HA 0.529 5.056 4.527 0.000 0.000 0.309 169 F C -1.084 174.725 175.800 0.015 0.000 1.098 169 F CA -1.413 56.631 58.000 0.074 0.000 0.937 169 F CB 0.479 39.557 39.000 0.130 0.000 1.250 169 F HN 0.130 nan 8.300 nan 0.000 0.447 170 I N 5.213 125.922 120.570 0.232 0.000 2.581 170 I HA 0.184 4.354 4.170 -0.000 0.000 0.285 170 I C -1.904 174.350 176.117 0.229 0.000 1.129 170 I CA -1.493 59.873 61.300 0.110 0.000 1.397 170 I CB 0.300 38.313 38.000 0.022 0.000 1.399 170 I HN 0.411 nan 8.210 nan 0.000 0.537 171 P HA 0.023 nan 4.420 nan 0.000 0.274 171 P C 0.749 178.060 177.300 0.019 0.000 1.246 171 P CA -0.253 62.966 63.100 0.198 0.000 0.795 171 P CB 1.447 33.210 31.700 0.106 0.000 1.006 172 V N 0.998 120.909 119.914 -0.005 0.000 2.591 172 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 172 V C 2.102 178.117 176.094 -0.133 0.000 1.053 172 V CA 1.799 64.034 62.300 -0.108 0.000 1.068 172 V CB -1.150 30.626 31.823 -0.078 0.000 0.689 172 V HN 0.476 nan 8.190 nan 0.000 0.462 173 E N 0.287 120.443 120.200 -0.073 0.000 2.204 173 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 173 E C 1.902 178.443 176.600 -0.098 0.000 0.990 173 E CA 1.253 57.612 56.400 -0.069 0.000 0.821 173 E CB -0.454 29.225 29.700 -0.035 0.000 0.750 173 E HN 0.683 nan 8.360 nan 0.000 0.477 174 N N -0.191 118.439 118.700 -0.118 0.000 2.166 174 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 174 N C 1.246 176.618 175.510 -0.230 0.000 1.019 174 N CA 0.624 53.590 53.050 -0.141 0.000 0.856 174 N CB -0.028 38.380 38.487 -0.132 0.000 0.993 174 N HN 0.060 nan 8.380 nan 0.000 0.426 175 L N 1.515 122.518 121.223 -0.367 0.000 2.023 175 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 175 L C 2.089 178.757 176.870 -0.337 0.000 1.073 175 L CA 1.536 55.996 54.840 -0.633 0.000 0.745 175 L CB -0.538 40.914 42.059 -1.011 0.000 0.900 175 L HN 0.090 nan 8.230 nan 0.000 0.435 176 E N -0.935 119.145 120.200 -0.200 0.000 2.160 176 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 176 E C 1.760 178.333 176.600 -0.044 0.000 0.991 176 E CA 1.675 58.025 56.400 -0.083 0.000 0.810 176 E CB -0.174 29.493 29.700 -0.055 0.000 0.742 176 E HN 0.618 nan 8.360 nan 0.000 0.466 177 T N -3.167 111.352 114.554 -0.058 0.000 3.086 177 T HA 0.100 4.449 4.350 -0.000 0.000 0.250 177 T C 1.683 176.383 174.700 -0.001 0.000 1.074 177 T CA 0.267 62.355 62.100 -0.019 0.000 0.988 177 T CB 0.387 69.243 68.868 -0.021 0.000 0.988 177 T HN -0.119 nan 8.240 nan 0.000 0.530 178 T N 1.942 116.478 114.554 -0.030 0.000 2.978 178 T HA 0.263 4.613 4.350 -0.000 0.000 0.262 178 T C 1.756 176.533 174.700 0.129 0.000 1.063 178 T CA 0.580 62.706 62.100 0.044 0.000 1.140 178 T CB -0.271 68.602 68.868 0.008 0.000 0.886 178 T HN 0.332 nan 8.240 nan 0.000 0.470 179 M N 0.227 119.845 119.600 0.030 0.000 2.476 179 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 179 M C 0.948 177.375 176.300 0.211 0.000 1.079 179 M CA 0.971 56.355 55.300 0.139 0.000 1.104 179 M CB 0.135 32.773 32.600 0.062 0.000 1.409 179 M HN -0.028 nan 8.290 nan 0.000 0.467 180 R N 0.000 120.579 120.500 0.131 0.000 2.786 180 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 180 R CA 0.000 56.160 56.100 0.100 0.000 0.921 180 R CB 0.000 30.336 30.300 0.060 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535