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 3obi_1_C DATA FIRST_RESID 3 DATA SEQUENCE HHQYVLTLSC PDRAGIVSAV STFLFENGQN ILDAQQYNDT ESGHFFXRVV DATA SEQUENCE FNAAAKVIPL ASLRTGFGVI AAKFTXGWHX RDRETRRKVX LLVSQSDHCL DATA SEQUENCE ADILYRWRVG DLHXIPTAIV SNHPRETFSG FDFGDIPFYH FPVNKDTRRQ DATA SEQUENCE QEAAITALIA QTHTDLVVLA RYXQILSDEX SARLAGRCIN IHHSFLPGFK DATA SEQUENCE GAKPYHQAFD RGVKLIGATA HYVTSALDEG PIIDQDVERI SHRDTPADLV DATA SEQUENCE RKGRDIERRV LSRALHYHLD DRVILNGRKT VVFT 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.207 175.328 -0.202 0.000 0.993 3 H CA 0.000 55.984 56.048 -0.107 0.000 1.023 3 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 4 H N 1.275 120.245 119.070 -0.166 0.000 2.732 4 H HA 0.407 4.963 4.556 -0.000 0.000 0.351 4 H C 0.363 175.364 175.328 -0.546 0.000 1.090 4 H CA 0.775 56.604 56.048 -0.366 0.000 1.431 4 H CB 1.006 30.487 29.762 -0.468 0.000 1.447 4 H HN 0.785 nan 8.280 nan 0.000 0.582 5 Q N 1.836 121.361 119.800 -0.459 0.000 2.274 5 Q HA 0.375 4.714 4.340 -0.000 0.000 0.260 5 Q C -1.066 174.494 176.000 -0.734 0.000 0.974 5 Q CA -0.728 54.788 55.803 -0.479 0.000 0.876 5 Q CB 1.681 30.269 28.738 -0.250 0.000 1.297 5 Q HN 0.564 nan 8.270 nan 0.000 0.446 6 Y N -0.310 119.695 120.300 -0.492 0.000 2.524 6 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 6 Y C -0.520 175.008 175.900 -0.620 0.000 1.012 6 Y CA -1.044 56.679 58.100 -0.628 0.000 1.068 6 Y CB 1.773 39.656 38.460 -0.962 0.000 1.249 6 Y HN 0.340 nan 8.280 nan 0.000 0.468 7 V N 4.372 124.199 119.914 -0.146 0.000 2.531 7 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 7 V C -1.757 174.390 176.094 0.089 0.000 1.034 7 V CA -0.773 61.517 62.300 -0.017 0.000 0.865 7 V CB 1.627 33.461 31.823 0.019 0.000 0.995 7 V HN 0.640 nan 8.190 nan 0.000 0.424 8 L N 6.995 128.331 121.223 0.189 0.000 2.313 8 L HA 0.916 5.256 4.340 -0.000 0.000 0.283 8 L C -0.011 176.953 176.870 0.158 0.000 1.013 8 L CA 0.426 55.363 54.840 0.161 0.000 0.816 8 L CB 2.001 44.111 42.059 0.085 0.000 1.236 8 L HN 0.885 nan 8.230 nan 0.000 0.419 9 T N 3.325 118.002 114.554 0.205 0.000 2.893 9 T HA 0.843 5.193 4.350 -0.000 0.000 0.291 9 T C -0.727 174.152 174.700 0.297 0.000 1.028 9 T CA -0.715 61.531 62.100 0.244 0.000 0.995 9 T CB 1.668 70.682 68.868 0.243 0.000 1.051 9 T HN 0.895 nan 8.240 nan 0.000 0.470 10 L N -1.133 120.266 121.223 0.294 0.000 2.653 10 L HA 0.930 5.270 4.340 -0.000 0.000 0.257 10 L C -0.866 176.127 176.870 0.203 0.000 0.969 10 L CA -0.889 54.129 54.840 0.297 0.000 0.869 10 L CB 1.788 44.032 42.059 0.308 0.000 1.439 10 L HN 0.987 nan 8.230 nan 0.000 0.414 11 S N 0.344 116.114 115.700 0.116 0.000 2.549 11 S HA 0.994 5.463 4.470 -0.000 0.000 0.280 11 S C -0.412 174.170 174.600 -0.029 0.000 1.109 11 S CA -0.097 58.011 58.200 -0.154 0.000 0.905 11 S CB 1.253 64.282 63.200 -0.286 0.000 1.081 11 S HN 2.087 nan 8.310 nan 0.000 0.477 12 C N -1.323 117.943 119.300 -0.057 0.000 3.306 12 C HA 0.804 5.264 4.460 -0.000 0.000 0.335 12 C C -3.300 171.734 174.990 0.072 0.000 1.382 12 C CA -1.845 57.221 59.018 0.080 0.000 1.254 12 C CB 0.369 28.169 27.740 0.101 0.000 1.555 12 C HN 0.644 nan 8.230 nan 0.000 0.463 13 P HA 0.187 nan 4.420 nan 0.000 0.265 13 P C -0.575 176.673 177.300 -0.087 0.000 1.193 13 P CA 0.735 63.724 63.100 -0.186 0.000 0.765 13 P CB 0.327 31.959 31.700 -0.114 0.000 0.823 14 D N 2.301 122.631 120.400 -0.117 0.000 2.414 14 D HA 0.245 4.885 4.640 -0.000 0.000 0.242 14 D C 0.060 176.323 176.300 -0.061 0.000 1.129 14 D CA 0.449 54.422 54.000 -0.046 0.000 0.885 14 D CB 0.420 41.218 40.800 -0.003 0.000 1.198 14 D HN 0.203 nan 8.370 nan 0.000 0.437 15 R N 1.807 122.253 120.500 -0.089 0.000 2.687 15 R HA 0.576 4.916 4.340 -0.000 0.000 0.265 15 R C -1.576 174.662 176.300 -0.105 0.000 1.048 15 R CA -0.857 55.216 56.100 -0.045 0.000 0.884 15 R CB 0.775 31.113 30.300 0.063 0.000 1.258 15 R HN 0.447 nan 8.270 nan 0.000 0.469 16 A N 0.852 123.636 122.820 -0.060 0.000 2.462 16 A HA 0.460 4.780 4.320 -0.000 0.000 0.243 16 A C 1.094 178.650 177.584 -0.048 0.000 1.076 16 A CA 0.870 52.860 52.037 -0.078 0.000 0.773 16 A CB -0.069 18.906 19.000 -0.042 0.000 1.010 16 A HN 1.527 nan 8.150 nan 0.000 0.493 17 G N 1.201 109.933 108.800 -0.114 0.000 2.136 17 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 17 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 17 G C 0.621 175.392 174.900 -0.214 0.000 0.989 17 G CA 0.507 45.556 45.100 -0.084 0.000 0.682 17 G HN 0.688 nan 8.290 nan 0.000 0.522 18 I N -0.209 120.093 120.570 -0.448 0.000 2.233 18 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 18 I C 2.731 178.598 176.117 -0.417 0.000 1.093 18 I CA 1.488 62.348 61.300 -0.733 0.000 1.380 18 I CB -0.423 37.114 38.000 -0.771 0.000 1.067 18 I HN 0.170 nan 8.210 nan 0.000 0.413 19 V N -0.118 119.634 119.914 -0.269 0.000 2.343 19 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 19 V C 2.594 178.651 176.094 -0.062 0.000 1.051 19 V CA 2.118 64.373 62.300 -0.075 0.000 1.036 19 V CB -0.701 31.127 31.823 0.008 0.000 0.654 19 V HN 0.458 nan 8.190 nan 0.000 0.451 20 S N 0.074 115.725 115.700 -0.081 0.000 2.359 20 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 20 S C 2.130 176.725 174.600 -0.009 0.000 1.035 20 S CA 1.843 60.024 58.200 -0.031 0.000 1.018 20 S CB -0.346 62.841 63.200 -0.022 0.000 0.876 20 S HN 0.629 nan 8.310 nan 0.000 0.448 21 A N 0.564 123.347 122.820 -0.063 0.000 1.873 21 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 21 A C 2.353 179.948 177.584 0.019 0.000 1.186 21 A CA 1.729 53.752 52.037 -0.022 0.000 0.616 21 A CB -0.951 18.000 19.000 -0.081 0.000 0.823 21 A HN 0.459 nan 8.150 nan 0.000 0.442 22 V N 0.919 120.821 119.914 -0.020 0.000 2.307 22 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 22 V C 3.002 179.189 176.094 0.155 0.000 1.045 22 V CA 2.343 64.721 62.300 0.129 0.000 1.024 22 V CB -0.934 30.953 31.823 0.106 0.000 0.651 22 V HN 0.790 nan 8.190 nan 0.000 0.449 23 S N -0.424 115.325 115.700 0.080 0.000 2.383 23 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 23 S C 1.918 176.591 174.600 0.122 0.000 1.026 23 S CA 1.792 60.033 58.200 0.068 0.000 0.981 23 S CB -0.779 62.436 63.200 0.026 0.000 0.818 23 S HN 0.560 nan 8.310 nan 0.000 0.472 24 T N 1.795 116.432 114.554 0.140 0.000 2.821 24 T HA 0.036 4.386 4.350 -0.000 0.000 0.267 24 T C 1.255 176.054 174.700 0.165 0.000 1.046 24 T CA 1.279 63.494 62.100 0.191 0.000 1.139 24 T CB -0.586 68.372 68.868 0.150 0.000 0.871 24 T HN 0.475 nan 8.240 nan 0.000 0.454 25 F N 1.899 121.868 119.950 0.031 0.000 2.095 25 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 25 F C 1.868 177.648 175.800 -0.034 0.000 1.104 25 F CA 1.252 59.254 58.000 0.002 0.000 1.232 25 F CB -0.495 38.530 39.000 0.043 0.000 0.987 25 F HN 0.048 nan 8.300 nan 0.000 0.475 26 L N -1.109 120.075 121.223 -0.066 0.000 2.056 26 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 26 L C 2.429 179.219 176.870 -0.134 0.000 1.078 26 L CA 1.241 55.931 54.840 -0.250 0.000 0.749 26 L CB -0.946 40.966 42.059 -0.245 0.000 0.901 26 L HN 0.242 nan 8.230 nan 0.000 0.433 27 F N 1.432 121.288 119.950 -0.156 0.000 2.075 27 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 27 F C 2.395 178.116 175.800 -0.131 0.000 1.113 27 F CA 1.703 59.638 58.000 -0.109 0.000 1.218 27 F CB -0.390 38.572 39.000 -0.062 0.000 0.984 27 F HN 0.065 nan 8.300 nan 0.000 0.472 28 E N -0.380 119.590 120.200 -0.384 0.000 2.265 28 E HA -0.173 4.176 4.350 -0.000 0.000 0.196 28 E C 1.058 177.421 176.600 -0.395 0.000 0.996 28 E CA 0.834 56.951 56.400 -0.471 0.000 0.832 28 E CB -0.288 29.236 29.700 -0.294 0.000 0.756 28 E HN 0.474 nan 8.360 nan 0.000 0.491 29 N N 0.061 118.506 118.700 -0.425 0.000 2.313 29 N HA 0.023 4.763 4.740 -0.000 0.000 0.207 29 N C 0.531 175.901 175.510 -0.233 0.000 1.141 29 N CA 0.610 53.428 53.050 -0.386 0.000 0.830 29 N CB 1.220 39.330 38.487 -0.627 0.000 1.008 29 N HN 0.194 nan 8.380 nan 0.000 0.481 30 G N 1.127 109.813 108.800 -0.191 0.000 2.198 30 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 30 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 30 G C 0.038 174.939 174.900 0.001 0.000 1.025 30 G CA 0.243 45.293 45.100 -0.083 0.000 0.769 30 G HN 0.250 nan 8.290 nan 0.000 0.507 31 Q N -0.631 119.169 119.800 -0.001 0.000 2.215 31 Q HA 0.611 4.951 4.340 -0.000 0.000 0.256 31 Q C -0.216 175.857 176.000 0.121 0.000 0.972 31 Q CA -0.867 54.991 55.803 0.093 0.000 0.889 31 Q CB 1.500 30.255 28.738 0.029 0.000 1.281 31 Q HN 0.295 nan 8.270 nan 0.000 0.456 32 N N 0.333 119.141 118.700 0.180 0.000 2.296 32 N HA 0.403 5.143 4.740 -0.000 0.000 0.294 32 N C -1.192 174.429 175.510 0.185 0.000 1.033 32 N CA -0.404 52.735 53.050 0.149 0.000 0.839 32 N CB 1.056 39.617 38.487 0.122 0.000 1.395 32 N HN 0.470 nan 8.380 nan 0.000 0.479 33 I N 4.182 124.832 120.570 0.132 0.000 2.471 33 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 33 I C 1.016 177.195 176.117 0.104 0.000 1.079 33 I CA -0.127 61.257 61.300 0.141 0.000 1.398 33 I CB 0.843 38.893 38.000 0.084 0.000 1.403 33 I HN 0.534 nan 8.210 nan 0.000 0.530 34 L N 4.218 125.507 121.223 0.110 0.000 2.388 34 L HA 0.277 4.617 4.340 -0.000 0.000 0.209 34 L C 0.439 177.334 176.870 0.043 0.000 1.061 34 L CA 0.620 55.498 54.840 0.064 0.000 0.834 34 L CB 0.162 42.252 42.059 0.052 0.000 1.029 34 L HN 0.624 nan 8.230 nan 0.000 0.473 35 D N -0.269 120.158 120.400 0.046 0.000 2.937 35 D HA 0.559 5.199 4.640 -0.000 0.000 0.215 35 D C -1.763 174.542 176.300 0.008 0.000 1.274 35 D CA 0.013 54.024 54.000 0.019 0.000 0.869 35 D CB 2.573 43.382 40.800 0.015 0.000 1.675 35 D HN 0.017 nan 8.370 nan 0.000 0.538 36 A N 3.084 125.886 122.820 -0.031 0.000 2.574 36 A HA 0.712 5.032 4.320 -0.000 0.000 0.297 36 A C -1.453 176.035 177.584 -0.161 0.000 1.062 36 A CA -0.628 51.365 52.037 -0.074 0.000 0.686 36 A CB 1.938 20.926 19.000 -0.019 0.000 1.285 36 A HN 0.424 nan 8.150 nan 0.000 0.403 37 Q N 0.182 119.786 119.800 -0.326 0.000 2.345 37 Q HA 0.616 4.956 4.340 -0.000 0.000 0.275 37 Q C -1.620 174.065 176.000 -0.526 0.000 1.063 37 Q CA -0.712 54.789 55.803 -0.504 0.000 0.819 37 Q CB 2.635 30.821 28.738 -0.920 0.000 1.356 37 Q HN 0.695 nan 8.270 nan 0.000 0.418 38 Q N 1.101 120.754 119.800 -0.245 0.000 2.397 38 Q HA 0.620 4.960 4.340 -0.000 0.000 0.275 38 Q C -1.879 174.159 176.000 0.064 0.000 1.090 38 Q CA -0.737 54.993 55.803 -0.122 0.000 0.809 38 Q CB 2.586 31.328 28.738 0.006 0.000 1.362 38 Q HN 0.600 nan 8.270 nan 0.000 0.431 39 Y N 1.030 121.241 120.300 -0.149 0.000 2.479 39 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 39 Y C -1.730 174.094 175.900 -0.127 0.000 1.055 39 Y CA -0.885 57.206 58.100 -0.015 0.000 1.023 39 Y CB 1.749 40.301 38.460 0.153 0.000 1.287 39 Y HN 0.674 nan 8.280 nan 0.000 0.447 40 N N 4.611 122.860 118.700 -0.751 0.000 2.511 40 N HA 0.136 4.876 4.740 -0.000 0.000 0.249 40 N C -1.631 173.428 175.510 -0.752 0.000 0.971 40 N CA -0.344 52.483 53.050 -0.372 0.000 0.938 40 N CB 0.873 39.414 38.487 0.091 0.000 1.131 40 N HN 0.758 nan 8.380 nan 0.000 0.505 41 D N 2.494 122.669 120.400 -0.376 0.000 2.402 41 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 41 D C 1.091 177.430 176.300 0.065 0.000 1.226 41 D CA -0.028 53.943 54.000 -0.049 0.000 0.918 41 D CB 0.488 41.499 40.800 0.351 0.000 1.043 41 D HN 0.621 nan 8.370 nan 0.000 0.506 42 T N 0.351 114.917 114.554 0.020 0.000 3.035 42 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 42 T C 1.343 176.085 174.700 0.069 0.000 1.109 42 T CA 0.385 62.512 62.100 0.045 0.000 1.119 42 T CB 0.265 69.151 68.868 0.031 0.000 0.900 42 T HN 0.316 nan 8.240 nan 0.000 0.503 43 E N 2.200 122.457 120.200 0.095 0.000 2.051 43 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 43 E C 2.339 179.010 176.600 0.118 0.000 0.979 43 E CA 1.556 58.013 56.400 0.096 0.000 0.803 43 E CB -0.208 29.549 29.700 0.096 0.000 0.761 43 E HN 0.699 nan 8.360 nan 0.000 0.451 44 S N -1.080 114.727 115.700 0.178 0.000 2.528 44 S HA 0.172 4.642 4.470 -0.000 0.000 0.219 44 S C 1.368 176.117 174.600 0.248 0.000 0.985 44 S CA 0.801 59.158 58.200 0.261 0.000 0.914 44 S CB 0.186 63.603 63.200 0.361 0.000 0.776 44 S HN 0.398 nan 8.310 nan 0.000 0.526 45 G N 0.947 109.824 108.800 0.128 0.000 2.225 45 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 45 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 45 G C -0.333 174.431 174.900 -0.227 0.000 1.060 45 G CA 0.235 45.312 45.100 -0.038 0.000 0.833 45 G HN 0.753 nan 8.290 nan 0.000 0.498 46 H N -1.800 117.338 119.070 0.114 0.000 2.637 46 H HA 0.699 5.255 4.556 -0.000 0.000 0.363 46 H C -0.733 174.609 175.328 0.023 0.000 1.131 46 H CA -0.756 55.307 56.048 0.026 0.000 1.183 46 H CB 1.626 31.386 29.762 -0.003 0.000 1.637 46 H HN 0.198 nan 8.280 nan 0.000 0.531 47 F N 2.445 122.252 119.950 -0.239 0.000 2.492 47 F HA 0.580 5.107 4.527 -0.000 0.000 0.327 47 F C -1.414 174.129 175.800 -0.429 0.000 1.079 47 F CA -0.704 57.200 58.000 -0.161 0.000 0.967 47 F CB 0.658 39.599 39.000 -0.099 0.000 1.169 47 F HN 0.412 nan 8.300 nan 0.000 0.472 51 V N 4.356 124.315 119.914 0.075 0.000 2.525 51 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 51 V C -0.397 175.831 176.094 0.225 0.000 1.034 51 V CA -0.854 61.525 62.300 0.130 0.000 0.863 51 V CB 1.916 33.833 31.823 0.158 0.000 0.999 51 V HN 0.471 nan 8.190 nan 0.000 0.423 52 V N 6.274 126.287 119.914 0.165 0.000 2.394 52 V HA 0.710 4.830 4.120 -0.000 0.000 0.282 52 V C -0.388 175.826 176.094 0.201 0.000 1.031 52 V CA -0.342 62.015 62.300 0.095 0.000 0.881 52 V CB 1.070 32.908 31.823 0.025 0.000 0.982 52 V HN 0.834 nan 8.190 nan 0.000 0.451 53 F N 3.191 123.192 119.950 0.086 0.000 2.685 53 F HA 0.907 5.434 4.527 -0.000 0.000 0.315 53 F C -0.751 175.139 175.800 0.149 0.000 1.126 53 F CA -1.072 56.990 58.000 0.103 0.000 0.950 53 F CB 1.843 40.907 39.000 0.107 0.000 1.360 53 F HN 0.493 nan 8.300 nan 0.000 0.469 54 N N 0.768 119.658 118.700 0.317 0.000 2.774 54 N HA 0.667 5.407 4.740 -0.000 0.000 0.264 54 N C -1.540 174.155 175.510 0.308 0.000 1.415 54 N CA -0.654 52.539 53.050 0.240 0.000 0.815 54 N CB 1.207 39.736 38.487 0.071 0.000 1.514 54 N HN 1.058 nan 8.380 nan 0.000 0.523 55 A N -0.763 122.211 122.820 0.257 0.000 2.477 55 A HA 0.599 4.919 4.320 -0.000 0.000 0.246 55 A C 0.650 178.313 177.584 0.132 0.000 1.078 55 A CA 0.482 52.636 52.037 0.195 0.000 0.770 55 A CB -0.537 18.564 19.000 0.168 0.000 1.011 55 A HN 1.038 nan 8.150 nan 0.000 0.494 56 A N 2.216 125.101 122.820 0.107 0.000 2.336 56 A HA 0.640 4.960 4.320 -0.000 0.000 0.212 56 A C 1.941 179.559 177.584 0.057 0.000 2.317 56 A CA 0.753 52.839 52.037 0.081 0.000 1.564 56 A CB -0.927 18.128 19.000 0.091 0.000 1.096 56 A HN 1.698 nan 8.150 nan 0.000 0.441 57 A N -0.693 122.153 122.820 0.043 0.000 2.119 57 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 57 A C 0.745 178.333 177.584 0.007 0.000 1.153 57 A CA 1.012 53.060 52.037 0.019 0.000 0.692 57 A CB -0.273 18.728 19.000 0.003 0.000 0.799 57 A HN 0.452 nan 8.150 nan 0.000 0.458 58 K N -0.458 119.948 120.400 0.010 0.000 2.507 58 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 58 K C -1.572 175.051 176.600 0.037 0.000 0.943 58 K CA -0.589 55.701 56.287 0.005 0.000 0.794 58 K CB 2.820 35.300 32.500 -0.033 0.000 1.188 58 K HN -0.119 nan 8.250 nan 0.000 0.428 59 V N 5.146 125.087 119.914 0.046 0.000 2.322 59 V HA 0.270 4.390 4.120 -0.000 0.000 0.258 59 V C -0.069 176.058 176.094 0.056 0.000 1.074 59 V CA -0.356 61.992 62.300 0.078 0.000 0.909 59 V CB -0.213 31.659 31.823 0.083 0.000 1.090 59 V HN 0.621 nan 8.190 nan 0.000 0.486 60 I N 7.174 127.773 120.570 0.049 0.000 2.336 60 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 60 I C -2.120 173.995 176.117 -0.004 0.000 0.991 60 I CA -2.007 59.299 61.300 0.009 0.000 1.227 60 I CB 2.116 40.100 38.000 -0.026 0.000 1.366 60 I HN 0.379 nan 8.210 nan 0.000 0.466 61 P HA 0.029 nan 4.420 nan 0.000 0.272 61 P C 0.614 177.860 177.300 -0.090 0.000 1.223 61 P CA -0.467 62.620 63.100 -0.022 0.000 0.784 61 P CB 0.801 32.501 31.700 -0.000 0.000 0.923 62 L N 3.360 124.492 121.223 -0.152 0.000 2.013 62 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 62 L C 2.124 178.971 176.870 -0.039 0.000 1.073 62 L CA 2.600 57.325 54.840 -0.192 0.000 0.753 62 L CB -1.644 40.354 42.059 -0.103 0.000 0.890 62 L HN 0.466 nan 8.230 nan 0.000 0.432 63 A N -1.712 121.106 122.820 -0.003 0.000 1.917 63 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 63 A C 2.551 180.171 177.584 0.060 0.000 1.182 63 A CA 2.241 54.298 52.037 0.033 0.000 0.633 63 A CB -1.183 17.832 19.000 0.025 0.000 0.819 63 A HN 0.575 nan 8.150 nan 0.000 0.448 64 S N -0.853 114.874 115.700 0.044 0.000 2.371 64 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 64 S C 1.915 176.584 174.600 0.116 0.000 1.029 64 S CA 1.144 59.382 58.200 0.064 0.000 0.978 64 S CB -0.437 62.782 63.200 0.033 0.000 0.833 64 S HN 0.491 nan 8.310 nan 0.000 0.466 65 L N 0.772 122.058 121.223 0.106 0.000 2.056 65 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 65 L C 2.882 179.939 176.870 0.312 0.000 1.078 65 L CA 1.259 56.231 54.840 0.219 0.000 0.749 65 L CB -0.450 41.682 42.059 0.122 0.000 0.901 65 L HN 0.259 nan 8.230 nan 0.000 0.433 66 R N -0.614 120.038 120.500 0.254 0.000 2.083 66 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 66 R C 2.310 178.832 176.300 0.371 0.000 1.137 66 R CA 2.078 58.418 56.100 0.399 0.000 0.951 66 R CB -0.740 29.738 30.300 0.296 0.000 0.851 66 R HN 0.330 nan 8.270 nan 0.000 0.434 67 T N -0.215 114.480 114.554 0.236 0.000 2.652 67 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 67 T C 1.897 176.684 174.700 0.146 0.000 1.039 67 T CA 1.575 63.779 62.100 0.173 0.000 1.153 67 T CB -0.696 68.245 68.868 0.121 0.000 0.863 67 T HN 0.564 nan 8.240 nan 0.000 0.428 68 G N 0.466 109.388 108.800 0.203 0.000 2.446 68 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 68 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 68 G C 1.369 176.253 174.900 -0.027 0.000 1.168 68 G CA 0.491 45.748 45.100 0.262 0.000 0.771 68 G HN 0.465 nan 8.290 nan 0.000 0.551 69 F N 2.489 122.176 119.950 -0.438 0.000 2.293 69 F HA 0.078 4.605 4.527 -0.000 0.000 0.300 69 F C 2.560 177.892 175.800 -0.781 0.000 1.086 69 F CA 1.039 58.386 58.000 -1.088 0.000 1.375 69 F CB -0.305 38.039 39.000 -1.094 0.000 1.045 69 F HN 0.127 nan 8.300 nan 0.000 0.516 70 G N -0.151 108.452 108.800 -0.328 0.000 2.475 70 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 70 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 70 G C 1.766 176.523 174.900 -0.239 0.000 1.125 70 G CA 1.272 46.297 45.100 -0.126 0.000 0.755 70 G HN 0.333 nan 8.290 nan 0.000 0.565 71 V N 0.902 120.655 119.914 -0.268 0.000 2.307 71 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 71 V C 2.764 178.667 176.094 -0.318 0.000 1.045 71 V CA 1.566 63.733 62.300 -0.223 0.000 1.024 71 V CB -0.343 31.390 31.823 -0.150 0.000 0.651 71 V HN 0.405 nan 8.190 nan 0.000 0.449 72 I N 0.452 120.693 120.570 -0.549 0.000 2.202 72 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 72 I C 2.664 178.485 176.117 -0.494 0.000 1.091 72 I CA 1.465 62.433 61.300 -0.553 0.000 1.368 72 I CB -0.576 36.858 38.000 -0.943 0.000 1.058 72 I HN 0.276 nan 8.210 nan 0.000 0.410 73 A N 0.687 123.025 122.820 -0.803 0.000 1.940 73 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 73 A C 2.513 180.011 177.584 -0.142 0.000 1.176 73 A CA 1.921 53.658 52.037 -0.500 0.000 0.631 73 A CB -0.779 17.812 19.000 -0.681 0.000 0.814 73 A HN 0.445 nan 8.150 nan 0.000 0.446 74 A N -0.085 122.653 122.820 -0.136 0.000 1.873 74 A HA -0.134 4.185 4.320 -0.000 0.000 0.215 74 A C 2.130 179.650 177.584 -0.107 0.000 1.186 74 A CA 1.930 53.925 52.037 -0.069 0.000 0.616 74 A CB -0.469 18.493 19.000 -0.063 0.000 0.823 74 A HN 0.573 nan 8.150 nan 0.000 0.442 75 K N -1.330 118.962 120.400 -0.181 0.000 2.032 75 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 75 K C 1.170 177.527 176.600 -0.405 0.000 1.048 75 K CA 1.822 57.919 56.287 -0.317 0.000 0.927 75 K CB -0.304 31.930 32.500 -0.444 0.000 0.712 75 K HN 0.415 nan 8.250 nan 0.000 0.441 76 F N 1.456 121.314 119.950 -0.153 0.000 2.765 76 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 76 F C 0.410 176.167 175.800 -0.072 0.000 1.111 76 F CA 0.238 58.166 58.000 -0.121 0.000 1.359 76 F CB 0.076 38.989 39.000 -0.146 0.000 1.097 76 F HN -0.007 nan 8.300 nan 0.000 0.577 80 W N 2.294 123.677 121.300 0.137 0.000 3.074 80 W HA 0.839 5.499 4.660 -0.000 0.000 0.332 80 W C -1.809 174.835 176.519 0.207 0.000 1.253 80 W CA -1.134 56.317 57.345 0.176 0.000 1.180 80 W CB 1.155 30.761 29.460 0.243 0.000 1.445 80 W HN 0.813 nan 8.180 nan 0.000 0.573 84 D N 0.891 121.370 120.400 0.131 0.000 2.348 84 D HA 0.147 4.787 4.640 -0.000 0.000 0.253 84 D C 0.691 176.973 176.300 -0.030 0.000 1.161 84 D CA -0.255 53.773 54.000 0.048 0.000 0.876 84 D CB 1.138 41.954 40.800 0.027 0.000 1.160 84 D HN 0.448 nan 8.370 nan 0.000 0.459 85 R N 2.795 123.230 120.500 -0.109 0.000 2.127 85 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 85 R C 1.329 177.599 176.300 -0.051 0.000 1.134 85 R CA 0.811 56.868 56.100 -0.071 0.000 0.975 85 R CB -0.020 30.215 30.300 -0.109 0.000 0.865 85 R HN 0.595 nan 8.270 nan 0.000 0.447 86 E N 0.488 120.655 120.200 -0.056 0.000 2.347 86 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 86 E C -0.004 176.595 176.600 -0.003 0.000 1.008 86 E CA 0.445 56.822 56.400 -0.039 0.000 0.852 86 E CB 0.034 29.728 29.700 -0.011 0.000 0.783 86 E HN 0.167 nan 8.360 nan 0.000 0.505 87 T N 2.506 117.070 114.554 0.017 0.000 2.743 87 T HA 0.170 4.520 4.350 -0.000 0.000 0.290 87 T C 0.367 175.101 174.700 0.056 0.000 0.908 87 T CA -0.062 62.060 62.100 0.037 0.000 1.092 87 T CB 0.325 69.220 68.868 0.044 0.000 0.882 87 T HN -0.035 nan 8.240 nan 0.000 0.531 88 R N 2.874 123.412 120.500 0.064 0.000 2.491 88 R HA 0.254 4.594 4.340 -0.000 0.000 0.283 88 R C 0.701 177.048 176.300 0.079 0.000 1.072 88 R CA -0.413 55.742 56.100 0.092 0.000 1.048 88 R CB 0.783 31.153 30.300 0.118 0.000 0.983 88 R HN 0.489 nan 8.270 nan 0.000 0.450 89 R N 2.043 122.595 120.500 0.087 0.000 2.594 89 R HA 0.048 4.388 4.340 -0.000 0.000 0.272 89 R C -0.173 176.146 176.300 0.031 0.000 1.074 89 R CA 0.092 56.234 56.100 0.069 0.000 1.105 89 R CB 0.610 30.965 30.300 0.092 0.000 1.008 89 R HN 0.329 nan 8.270 nan 0.000 0.472 90 K N 2.018 122.426 120.400 0.013 0.000 2.262 90 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 90 K C -0.519 176.049 176.600 -0.053 0.000 1.066 90 K CA -0.335 55.939 56.287 -0.022 0.000 0.901 90 K CB 1.246 33.747 32.500 0.002 0.000 1.089 90 K HN 0.222 nan 8.250 nan 0.000 0.476 94 L N 3.312 124.377 121.223 -0.263 0.000 2.317 94 L HA 0.822 5.162 4.340 -0.000 0.000 0.281 94 L C -0.251 176.574 176.870 -0.076 0.000 1.024 94 L CA -0.385 54.255 54.840 -0.333 0.000 0.810 94 L CB 1.856 43.474 42.059 -0.736 0.000 1.240 94 L HN 0.367 nan 8.230 nan 0.000 0.427 95 V N 2.051 122.027 119.914 0.102 0.000 3.049 95 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 95 V C -0.197 176.225 176.094 0.546 0.000 1.148 95 V CA 0.025 62.502 62.300 0.295 0.000 0.990 95 V CB 2.589 34.504 31.823 0.152 0.000 1.039 95 V HN 0.819 nan 8.190 nan 0.000 0.430 96 S N 2.321 118.327 115.700 0.510 0.000 3.226 96 S HA 0.246 4.716 4.470 -0.000 0.000 0.195 96 S C 0.927 175.771 174.600 0.407 0.000 0.793 96 S CA 0.506 59.003 58.200 0.494 0.000 0.816 96 S CB 0.443 63.796 63.200 0.254 0.000 0.847 96 S HN 0.852 nan 8.310 nan 0.000 0.630 97 Q N 0.247 120.160 119.800 0.188 0.000 2.599 97 Q HA 0.362 4.702 4.340 -0.000 0.000 0.229 97 Q C -0.248 175.783 176.000 0.051 0.000 0.800 97 Q CA 0.004 55.768 55.803 -0.064 0.000 0.937 97 Q CB 0.334 28.994 28.738 -0.131 0.000 1.285 97 Q HN 0.203 nan 8.270 nan 0.000 0.600 98 S N 2.923 118.725 115.700 0.171 0.000 2.516 98 S HA -0.015 4.455 4.470 -0.000 0.000 0.282 98 S C 0.050 174.850 174.600 0.333 0.000 1.286 98 S CA 0.191 58.555 58.200 0.272 0.000 1.066 98 S CB 0.470 63.886 63.200 0.361 0.000 0.884 98 S HN 0.358 nan 8.310 nan 0.000 0.491 99 D N 1.047 121.689 120.400 0.403 0.000 2.369 99 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 99 D C 1.322 177.844 176.300 0.370 0.000 1.077 99 D CA 0.069 54.345 54.000 0.460 0.000 0.842 99 D CB -0.270 40.967 40.800 0.727 0.000 0.947 99 D HN 0.761 nan 8.370 nan 0.000 0.509 100 H N -0.087 119.121 119.070 0.230 0.000 2.326 100 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 100 H C 1.404 176.830 175.328 0.163 0.000 1.081 100 H CA 1.313 57.465 56.048 0.174 0.000 1.334 100 H CB -1.011 28.820 29.762 0.116 0.000 1.385 100 H HN 0.187 nan 8.280 nan 0.000 0.504 101 C N 1.055 120.131 119.300 -0.374 0.000 2.453 101 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 101 C C 3.072 178.052 174.990 -0.017 0.000 1.262 101 C CA 0.578 59.493 59.018 -0.172 0.000 1.718 101 C CB -1.185 26.402 27.740 -0.254 0.000 2.031 101 C HN 0.502 nan 8.230 nan 0.000 0.480 102 L N 2.259 123.479 121.223 -0.004 0.000 1.990 102 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 102 L C 2.604 179.579 176.870 0.175 0.000 1.072 102 L CA 2.639 57.493 54.840 0.023 0.000 0.755 102 L CB -1.019 41.004 42.059 -0.059 0.000 0.889 102 L HN 0.284 nan 8.230 nan 0.000 0.432 103 A N -1.025 121.996 122.820 0.335 0.000 1.908 103 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 103 A C 2.104 179.872 177.584 0.307 0.000 1.181 103 A CA 2.070 54.374 52.037 0.444 0.000 0.627 103 A CB -1.130 18.111 19.000 0.400 0.000 0.818 103 A HN 0.619 nan 8.150 nan 0.000 0.445 104 D N -0.472 120.065 120.400 0.228 0.000 2.117 104 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 104 D C 1.751 178.190 176.300 0.232 0.000 0.987 104 D CA 1.282 55.416 54.000 0.223 0.000 0.829 104 D CB -0.163 40.734 40.800 0.161 0.000 0.961 104 D HN 0.493 nan 8.370 nan 0.000 0.460 105 I N -0.015 120.654 120.570 0.165 0.000 2.202 105 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 105 I C 2.257 178.503 176.117 0.215 0.000 1.091 105 I CA 0.637 62.016 61.300 0.131 0.000 1.368 105 I CB -0.167 37.860 38.000 0.045 0.000 1.058 105 I HN 0.112 nan 8.210 nan 0.000 0.410 106 L N -0.542 120.840 121.223 0.265 0.000 2.046 106 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 106 L C 2.721 179.842 176.870 0.418 0.000 1.077 106 L CA 1.521 56.605 54.840 0.407 0.000 0.747 106 L CB -0.856 41.457 42.059 0.423 0.000 0.896 106 L HN 0.271 nan 8.230 nan 0.000 0.432 107 Y N 1.128 121.555 120.300 0.212 0.000 2.097 107 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 107 Y C 2.792 178.745 175.900 0.088 0.000 1.152 107 Y CA 1.505 59.680 58.100 0.125 0.000 1.136 107 Y CB -0.202 38.311 38.460 0.090 0.000 0.975 107 Y HN -0.021 nan 8.280 nan 0.000 0.498 108 R N -0.695 119.798 120.500 -0.012 0.000 2.120 108 R HA -0.219 4.121 4.340 -0.000 0.000 0.234 108 R C 2.048 178.301 176.300 -0.080 0.000 1.123 108 R CA 1.514 57.526 56.100 -0.146 0.000 0.975 108 R CB -1.583 28.712 30.300 -0.009 0.000 0.866 108 R HN 0.645 nan 8.270 nan 0.000 0.446 109 W N 2.033 123.267 121.300 -0.110 0.000 2.408 109 W HA -0.070 4.589 4.660 -0.000 0.000 0.311 109 W C 2.008 178.478 176.519 -0.080 0.000 1.190 109 W CA 0.991 58.290 57.345 -0.076 0.000 1.321 109 W CB -0.284 29.168 29.460 -0.014 0.000 1.143 109 W HN -0.119 nan 8.180 nan 0.000 0.501 110 R N 0.212 120.470 120.500 -0.404 0.000 2.117 110 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 110 R C 1.952 177.983 176.300 -0.448 0.000 1.143 110 R CA 2.289 58.033 56.100 -0.592 0.000 0.968 110 R CB -1.095 29.047 30.300 -0.264 0.000 0.863 110 R HN 0.354 nan 8.270 nan 0.000 0.444 111 V N -3.021 116.640 119.914 -0.421 0.000 3.649 111 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 111 V C 1.050 176.980 176.094 -0.272 0.000 1.281 111 V CA 0.697 62.779 62.300 -0.362 0.000 1.143 111 V CB 0.104 31.621 31.823 -0.511 0.000 0.892 111 V HN 0.466 nan 8.190 nan 0.000 0.441 112 G N 0.405 109.044 108.800 -0.269 0.000 2.157 112 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 112 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 112 G C 0.295 174.985 174.900 -0.349 0.000 0.979 112 G CA 0.431 45.409 45.100 -0.204 0.000 0.650 112 G HN 0.527 nan 8.290 nan 0.000 0.529 113 D N -0.141 120.076 120.400 -0.304 0.000 2.289 113 D HA 0.167 4.807 4.640 -0.000 0.000 0.207 113 D C 1.319 177.466 176.300 -0.256 0.000 0.966 113 D CA 0.668 54.497 54.000 -0.285 0.000 0.868 113 D CB 0.250 40.911 40.800 -0.231 0.000 0.943 113 D HN 0.478 nan 8.370 nan 0.000 0.514 114 L N 1.355 122.468 121.223 -0.183 0.000 2.319 114 L HA 0.278 4.618 4.340 -0.000 0.000 0.281 114 L C 0.068 176.947 176.870 0.015 0.000 1.005 114 L CA -0.677 54.151 54.840 -0.020 0.000 0.828 114 L CB 1.792 43.902 42.059 0.085 0.000 1.227 114 L HN -0.041 nan 8.230 nan 0.000 0.415 118 P HA 0.130 nan 4.420 nan 0.000 0.271 118 P C 0.858 177.985 177.300 -0.287 0.000 1.226 118 P CA 0.008 62.813 63.100 -0.490 0.000 0.765 118 P CB 0.722 31.970 31.700 -0.753 0.000 0.835 119 T N 0.722 115.158 114.554 -0.196 0.000 3.010 119 T HA 0.456 4.806 4.350 -0.000 0.000 0.252 119 T C 0.595 175.250 174.700 -0.075 0.000 1.047 119 T CA 0.482 62.517 62.100 -0.107 0.000 1.140 119 T CB 0.091 68.911 68.868 -0.079 0.000 0.885 119 T HN 0.552 nan 8.240 nan 0.000 0.464 120 A N 0.133 122.879 122.820 -0.124 0.000 2.597 120 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 120 A C -1.813 175.639 177.584 -0.220 0.000 1.057 120 A CA -1.009 50.978 52.037 -0.083 0.000 0.674 120 A CB 0.751 19.759 19.000 0.012 0.000 1.278 120 A HN 0.353 nan 8.150 nan 0.000 0.416 121 I N 1.381 121.775 120.570 -0.294 0.000 2.362 121 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 121 I C -0.739 175.061 176.117 -0.529 0.000 0.994 121 I CA -0.847 60.178 61.300 -0.460 0.000 1.158 121 I CB 1.769 39.345 38.000 -0.706 0.000 1.315 121 I HN 0.345 nan 8.210 nan 0.000 0.451 122 V N 4.854 124.491 119.914 -0.462 0.000 2.604 122 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 122 V C -0.261 175.625 176.094 -0.347 0.000 1.043 122 V CA -0.410 61.635 62.300 -0.426 0.000 0.888 122 V CB 1.974 33.674 31.823 -0.204 0.000 0.995 122 V HN 0.763 nan 8.190 nan 0.000 0.429 123 S N 2.025 117.558 115.700 -0.279 0.000 2.564 123 S HA 0.362 4.831 4.470 -0.000 0.000 0.274 123 S C 0.548 175.336 174.600 0.314 0.000 1.124 123 S CA -0.619 57.664 58.200 0.139 0.000 0.869 123 S CB 1.607 65.015 63.200 0.346 0.000 1.105 123 S HN 0.897 nan 8.310 nan 0.000 0.472 124 N N 2.148 121.068 118.700 0.367 0.000 2.461 124 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 124 N C -0.210 175.329 175.510 0.048 0.000 1.134 124 N CA 0.431 53.588 53.050 0.178 0.000 0.878 124 N CB -0.242 38.227 38.487 -0.028 0.000 0.972 124 N HN 0.553 nan 8.380 nan 0.000 0.456 125 H N 0.414 119.714 119.070 0.383 0.000 2.621 125 H HA 0.466 5.022 4.556 -0.000 0.000 0.360 125 H C -2.358 172.902 175.328 -0.113 0.000 1.163 125 H CA -1.834 54.303 56.048 0.149 0.000 1.194 125 H CB 2.031 31.861 29.762 0.114 0.000 1.649 125 H HN 0.011 nan 8.280 nan 0.000 0.532 126 P HA 0.021 nan 4.420 nan 0.000 0.269 126 P C 1.025 178.354 177.300 0.049 0.000 1.215 126 P CA -0.271 62.587 63.100 -0.404 0.000 0.780 126 P CB 1.224 32.766 31.700 -0.264 0.000 0.898 127 R N 2.657 123.139 120.500 -0.031 0.000 2.119 127 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 127 R C 1.468 177.692 176.300 -0.127 0.000 1.146 127 R CA 2.041 57.860 56.100 -0.468 0.000 0.962 127 R CB -1.167 28.847 30.300 -0.478 0.000 0.863 127 R HN 0.525 nan 8.270 nan 0.000 0.442 128 E N -0.734 119.426 120.200 -0.067 0.000 2.472 128 E HA -0.090 4.260 4.350 -0.000 0.000 0.200 128 E C 1.176 177.757 176.600 -0.032 0.000 1.046 128 E CA 1.244 57.622 56.400 -0.037 0.000 0.871 128 E CB 0.003 29.681 29.700 -0.036 0.000 0.806 128 E HN 0.647 nan 8.360 nan 0.000 0.533 129 T N -1.403 113.119 114.554 -0.053 0.000 3.085 129 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 129 T C 0.411 174.925 174.700 -0.311 0.000 1.127 129 T CA 0.197 62.180 62.100 -0.195 0.000 1.103 129 T CB -0.197 68.495 68.868 -0.293 0.000 0.921 129 T HN -0.101 nan 8.240 nan 0.000 0.510 130 F N 2.524 122.470 119.950 -0.007 0.000 2.422 130 F HA 0.622 5.149 4.527 -0.000 0.000 0.333 130 F C 0.597 176.447 175.800 0.084 0.000 1.095 130 F CA -0.901 57.154 58.000 0.093 0.000 1.038 130 F CB 1.826 40.888 39.000 0.102 0.000 1.156 130 F HN 0.130 nan 8.300 nan 0.000 0.483 131 S N 0.027 115.913 115.700 0.309 0.000 2.564 131 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 131 S C 0.082 174.678 174.600 -0.007 0.000 1.124 131 S CA -0.402 57.865 58.200 0.112 0.000 0.869 131 S CB 1.634 64.847 63.200 0.022 0.000 1.105 131 S HN 1.539 nan 8.310 nan 0.000 0.472 132 G N 0.013 108.737 108.800 -0.128 0.000 2.143 132 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 132 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 132 G C -0.399 174.194 174.900 -0.512 0.000 0.981 132 G CA 0.048 44.965 45.100 -0.305 0.000 0.665 132 G HN 0.697 nan 8.290 nan 0.000 0.528 133 F N 0.475 120.298 119.950 -0.212 0.000 2.480 133 F HA 0.638 5.165 4.527 -0.000 0.000 0.329 133 F C -0.004 175.493 175.800 -0.505 0.000 1.091 133 F CA -1.263 56.488 58.000 -0.415 0.000 0.972 133 F CB 2.102 40.618 39.000 -0.806 0.000 1.150 133 F HN -0.024 nan 8.300 nan 0.000 0.467 134 D N 2.430 122.707 120.400 -0.204 0.000 2.420 134 D HA 0.241 4.881 4.640 -0.000 0.000 0.255 134 D C -0.067 176.206 176.300 -0.045 0.000 1.185 134 D CA -0.394 53.513 54.000 -0.156 0.000 0.904 134 D CB 0.307 41.079 40.800 -0.046 0.000 1.102 134 D HN 0.206 nan 8.370 nan 0.000 0.534 135 F N 2.249 122.274 119.950 0.126 0.000 2.771 135 F HA 0.232 4.759 4.527 -0.000 0.000 0.299 135 F C 2.185 178.056 175.800 0.119 0.000 1.177 135 F CA 0.454 58.522 58.000 0.114 0.000 1.450 135 F CB -0.652 38.377 39.000 0.049 0.000 1.114 135 F HN 0.587 nan 8.300 nan 0.000 0.587 136 G N 1.602 110.539 108.800 0.228 0.000 2.596 136 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.304 136 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.304 136 G C 0.737 175.734 174.900 0.163 0.000 1.189 136 G CA 0.678 45.884 45.100 0.175 0.000 0.986 136 G HN 0.393 nan 8.290 nan 0.000 0.548 137 D N 1.019 121.518 120.400 0.165 0.000 2.328 137 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 137 D C 1.068 177.433 176.300 0.108 0.000 1.072 137 D CA -0.025 54.051 54.000 0.126 0.000 0.850 137 D CB -0.342 40.528 40.800 0.115 0.000 0.922 137 D HN 0.662 nan 8.370 nan 0.000 0.516 138 I N 2.213 122.856 120.570 0.122 0.000 2.325 138 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 138 I C -2.083 174.054 176.117 0.033 0.000 1.019 138 I CA -2.040 59.278 61.300 0.029 0.000 1.302 138 I CB 1.155 39.121 38.000 -0.057 0.000 1.401 138 I HN -0.196 nan 8.210 nan 0.000 0.485 139 P HA 0.175 nan 4.420 nan 0.000 0.284 139 P C -1.071 176.164 177.300 -0.108 0.000 1.253 139 P CA -0.272 62.791 63.100 -0.062 0.000 0.800 139 P CB 1.066 32.699 31.700 -0.110 0.000 0.961 140 F N 3.631 123.411 119.950 -0.284 0.000 2.420 140 F HA 0.466 4.993 4.527 -0.000 0.000 0.342 140 F C -1.091 174.460 175.800 -0.415 0.000 1.113 140 F CA -0.570 57.263 58.000 -0.277 0.000 1.059 140 F CB 0.860 39.778 39.000 -0.137 0.000 1.128 140 F HN 0.198 nan 8.300 nan 0.000 0.475 141 Y N 4.701 124.557 120.300 -0.740 0.000 2.393 141 Y HA 0.287 4.837 4.550 -0.000 0.000 0.341 141 Y C -0.389 174.982 175.900 -0.883 0.000 0.988 141 Y CA -0.845 56.813 58.100 -0.735 0.000 1.078 141 Y CB 1.207 39.102 38.460 -0.943 0.000 1.203 141 Y HN 0.564 nan 8.280 nan 0.000 0.453 142 H N 4.470 123.260 119.070 -0.467 0.000 2.623 142 H HA 0.362 4.918 4.556 -0.000 0.000 0.299 142 H C -1.739 173.414 175.328 -0.291 0.000 1.052 142 H CA -0.768 55.151 56.048 -0.215 0.000 1.231 142 H CB 0.357 30.195 29.762 0.127 0.000 1.389 142 H HN 0.534 nan 8.280 nan 0.000 0.469 143 F N 7.381 127.284 119.950 -0.079 0.000 2.311 143 F HA 0.271 4.798 4.527 -0.000 0.000 0.371 143 F C -2.016 173.671 175.800 -0.190 0.000 1.083 143 F CA -2.739 55.164 58.000 -0.161 0.000 1.113 143 F CB 0.857 39.806 39.000 -0.085 0.000 1.349 143 F HN 0.476 nan 8.300 nan 0.000 0.470 144 P HA 0.170 nan 4.420 nan 0.000 0.269 144 P C -0.675 176.630 177.300 0.009 0.000 1.215 144 P CA -0.009 63.040 63.100 -0.085 0.000 0.780 144 P CB 2.347 33.974 31.700 -0.121 0.000 0.898 145 V N 1.745 121.667 119.914 0.014 0.000 3.048 145 V HA 0.547 4.666 4.120 -0.000 0.000 0.303 145 V C -1.236 174.858 176.094 -0.000 0.000 1.214 145 V CA -0.497 61.809 62.300 0.009 0.000 0.984 145 V CB 2.275 34.109 31.823 0.019 0.000 1.054 145 V HN 0.925 nan 8.190 nan 0.000 0.430 146 N N 3.079 121.779 118.700 0.001 0.000 3.102 146 N HA 0.428 5.168 4.740 -0.000 0.000 0.299 146 N C 0.397 175.906 175.510 -0.001 0.000 1.482 146 N CA -0.357 52.694 53.050 0.002 0.000 0.785 146 N CB 0.920 39.413 38.487 0.009 0.000 1.680 146 N HN 0.625 nan 8.380 nan 0.000 0.594 147 K N -1.321 119.079 120.400 0.000 0.000 2.160 147 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 147 K C -0.121 176.478 176.600 -0.002 0.000 1.047 147 K CA 1.780 58.066 56.287 -0.001 0.000 0.930 147 K CB -0.276 32.225 32.500 0.001 0.000 0.720 147 K HN 0.440 nan 8.250 nan 0.000 0.450 148 D N 0.736 121.135 120.400 -0.001 0.000 2.348 148 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 148 D C 1.013 177.309 176.300 -0.006 0.000 0.998 148 D CA 1.385 55.384 54.000 -0.003 0.000 0.873 148 D CB 0.567 41.367 40.800 -0.000 0.000 0.925 148 D HN 0.538 nan 8.370 nan 0.000 0.524 149 T N -2.324 112.226 114.554 -0.006 0.000 3.215 149 T HA 0.206 4.556 4.350 -0.000 0.000 0.271 149 T C 1.436 176.126 174.700 -0.016 0.000 1.012 149 T CA -0.512 61.582 62.100 -0.011 0.000 0.899 149 T CB 0.705 69.569 68.868 -0.006 0.000 1.089 149 T HN -0.095 nan 8.240 nan 0.000 0.552 150 R N 1.372 121.864 120.500 -0.014 0.000 2.096 150 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 150 R C 2.559 178.841 176.300 -0.030 0.000 1.127 150 R CA 1.183 57.274 56.100 -0.015 0.000 0.968 150 R CB -0.169 30.126 30.300 -0.008 0.000 0.861 150 R HN 0.416 nan 8.270 nan 0.000 0.440 151 R N 0.151 120.632 120.500 -0.032 0.000 2.073 151 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 151 R C 2.067 178.329 176.300 -0.063 0.000 1.134 151 R CA 1.992 58.065 56.100 -0.044 0.000 0.952 151 R CB -0.045 30.233 30.300 -0.036 0.000 0.850 151 R HN 0.233 nan 8.270 nan 0.000 0.433 152 Q N 0.165 119.930 119.800 -0.058 0.000 2.079 152 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 152 Q C 2.064 177.995 176.000 -0.114 0.000 0.974 152 Q CA 1.723 57.482 55.803 -0.073 0.000 0.840 152 Q CB -0.199 28.510 28.738 -0.048 0.000 0.898 152 Q HN 0.381 nan 8.270 nan 0.000 0.430 153 Q N 0.714 120.456 119.800 -0.097 0.000 2.046 153 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 153 Q C 1.710 177.580 176.000 -0.217 0.000 0.975 153 Q CA 1.386 57.107 55.803 -0.137 0.000 0.836 153 Q CB 0.076 28.790 28.738 -0.040 0.000 0.896 153 Q HN 0.508 nan 8.270 nan 0.000 0.428 154 E N 0.004 120.118 120.200 -0.143 0.000 2.110 154 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 154 E C 1.902 178.379 176.600 -0.204 0.000 0.988 154 E CA 0.887 57.196 56.400 -0.152 0.000 0.804 154 E CB -0.096 29.551 29.700 -0.089 0.000 0.745 154 E HN 0.426 nan 8.360 nan 0.000 0.458 155 A N 1.566 124.274 122.820 -0.187 0.000 1.902 155 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 155 A C 2.402 179.821 177.584 -0.275 0.000 1.181 155 A CA 1.719 53.643 52.037 -0.188 0.000 0.623 155 A CB -0.598 18.318 19.000 -0.139 0.000 0.818 155 A HN 0.297 nan 8.150 nan 0.000 0.443 156 A N -0.030 122.557 122.820 -0.388 0.000 1.902 156 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 156 A C 2.132 179.215 177.584 -0.835 0.000 1.181 156 A CA 1.532 53.189 52.037 -0.633 0.000 0.623 156 A CB -0.608 17.869 19.000 -0.871 0.000 0.818 156 A HN 0.502 nan 8.150 nan 0.000 0.443 157 I N -0.544 119.556 120.570 -0.783 0.000 2.179 157 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 157 I C 2.601 178.505 176.117 -0.355 0.000 1.088 157 I CA 1.768 62.731 61.300 -0.561 0.000 1.357 157 I CB -0.771 37.003 38.000 -0.377 0.000 1.051 157 I HN 0.251 nan 8.210 nan 0.000 0.409 158 T N 0.898 115.280 114.554 -0.286 0.000 2.684 158 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 158 T C 2.066 176.641 174.700 -0.207 0.000 1.036 158 T CA 1.563 63.536 62.100 -0.210 0.000 1.148 158 T CB -0.356 68.411 68.868 -0.168 0.000 0.863 158 T HN 0.492 nan 8.240 nan 0.000 0.436 159 A N 1.080 123.766 122.820 -0.224 0.000 1.902 159 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 159 A C 2.241 179.707 177.584 -0.197 0.000 1.181 159 A CA 1.319 53.241 52.037 -0.191 0.000 0.623 159 A CB -0.802 18.093 19.000 -0.174 0.000 0.818 159 A HN 0.403 nan 8.150 nan 0.000 0.443 160 L N -0.148 120.927 121.223 -0.248 0.000 2.093 160 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 160 L C 2.221 178.965 176.870 -0.210 0.000 1.085 160 L CA 1.513 56.208 54.840 -0.242 0.000 0.755 160 L CB -0.415 41.447 42.059 -0.328 0.000 0.904 160 L HN 0.437 nan 8.230 nan 0.000 0.435 161 I N -0.547 119.898 120.570 -0.209 0.000 2.151 161 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 161 I C 2.542 178.550 176.117 -0.181 0.000 1.080 161 I CA 1.434 62.628 61.300 -0.177 0.000 1.339 161 I CB -0.589 37.311 38.000 -0.167 0.000 1.039 161 I HN 0.361 nan 8.210 nan 0.000 0.409 162 A N -0.297 122.403 122.820 -0.200 0.000 1.873 162 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 162 A C 2.323 179.706 177.584 -0.335 0.000 1.186 162 A CA 1.540 53.425 52.037 -0.254 0.000 0.616 162 A CB -0.713 18.167 19.000 -0.200 0.000 0.823 162 A HN 0.499 nan 8.150 nan 0.000 0.442 163 Q N -0.068 119.602 119.800 -0.216 0.000 2.135 163 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 163 Q C 1.822 177.771 176.000 -0.085 0.000 0.981 163 Q CA 2.271 57.987 55.803 -0.144 0.000 0.856 163 Q CB -0.252 28.437 28.738 -0.081 0.000 0.902 163 Q HN 0.725 nan 8.270 nan 0.000 0.425 164 T N -4.036 110.469 114.554 -0.081 0.000 3.086 164 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 164 T C -0.335 174.433 174.700 0.112 0.000 1.074 164 T CA 0.392 62.509 62.100 0.029 0.000 0.988 164 T CB -0.209 68.644 68.868 -0.024 0.000 0.988 164 T HN 0.508 nan 8.240 nan 0.000 0.530 165 H N 0.603 119.644 119.070 -0.047 0.000 2.741 165 H HA -0.122 4.434 4.556 -0.000 0.000 0.305 165 H C -0.074 175.226 175.328 -0.046 0.000 1.169 165 H CA 0.825 56.849 56.048 -0.040 0.000 1.144 165 H CB -2.718 27.029 29.762 -0.024 0.000 1.397 165 H HN 0.361 nan 8.280 nan 0.000 0.409 166 T N 0.527 115.075 114.554 -0.010 0.000 2.902 166 T HA -0.019 4.330 4.350 -0.000 0.000 0.301 166 T C 1.240 175.920 174.700 -0.034 0.000 1.012 166 T CA 0.073 62.151 62.100 -0.037 0.000 1.151 166 T CB 0.632 69.448 68.868 -0.087 0.000 0.946 166 T HN 0.335 nan 8.240 nan 0.000 0.542 167 D N 1.320 121.708 120.400 -0.020 0.000 2.338 167 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 167 D C 0.195 176.487 176.300 -0.013 0.000 0.997 167 D CA 0.331 54.325 54.000 -0.009 0.000 0.880 167 D CB 0.445 41.257 40.800 0.020 0.000 0.980 167 D HN 0.227 nan 8.370 nan 0.000 0.509 168 L N 0.445 121.642 121.223 -0.044 0.000 2.472 168 L HA 0.374 4.714 4.340 -0.000 0.000 0.260 168 L C -1.729 175.067 176.870 -0.124 0.000 0.963 168 L CA -0.743 54.046 54.840 -0.086 0.000 0.829 168 L CB 2.473 44.466 42.059 -0.110 0.000 1.348 168 L HN -0.348 nan 8.230 nan 0.000 0.408 169 V N 4.867 124.699 119.914 -0.137 0.000 2.448 169 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 169 V C -0.643 175.356 176.094 -0.159 0.000 1.025 169 V CA -0.675 61.533 62.300 -0.154 0.000 0.859 169 V CB 1.849 33.584 31.823 -0.146 0.000 0.988 169 V HN 0.525 nan 8.190 nan 0.000 0.431 170 V N 6.160 125.972 119.914 -0.170 0.000 2.384 170 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 170 V C 0.010 176.018 176.094 -0.144 0.000 1.020 170 V CA -0.553 61.653 62.300 -0.157 0.000 0.850 170 V CB 1.694 33.426 31.823 -0.151 0.000 0.987 170 V HN 0.656 nan 8.190 nan 0.000 0.436 171 L N 4.722 125.880 121.223 -0.108 0.000 2.356 171 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 171 L C 0.931 177.795 176.870 -0.010 0.000 1.132 171 L CA -0.163 54.656 54.840 -0.036 0.000 0.923 171 L CB 0.630 42.706 42.059 0.029 0.000 1.278 171 L HN 0.766 nan 8.230 nan 0.000 0.436 172 A N 4.896 127.707 122.820 -0.015 0.000 3.056 172 A HA 0.297 4.617 4.320 -0.000 0.000 0.274 172 A C 0.833 178.434 177.584 0.028 0.000 1.661 172 A CA -0.387 51.632 52.037 -0.030 0.000 1.363 172 A CB -0.370 18.591 19.000 -0.065 0.000 1.139 172 A HN 0.721 nan 8.150 nan 0.000 0.598 173 R N -1.101 119.438 120.500 0.066 0.000 3.651 173 R HA -0.213 4.126 4.340 -0.000 0.000 0.292 173 R C -0.290 176.127 176.300 0.195 0.000 1.161 173 R CA 0.837 57.014 56.100 0.127 0.000 0.787 173 R CB -2.758 27.615 30.300 0.121 0.000 1.249 173 R HN 0.780 nan 8.270 nan 0.000 0.476 177 I N 4.570 125.123 120.570 -0.029 0.000 2.471 177 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 177 I C 0.101 176.253 176.117 0.059 0.000 1.079 177 I CA -0.382 60.936 61.300 0.030 0.000 1.398 177 I CB 0.402 38.412 38.000 0.016 0.000 1.403 177 I HN 0.549 nan 8.210 nan 0.000 0.530 178 L N 6.090 127.365 121.223 0.087 0.000 2.426 178 L HA 0.157 4.496 4.340 -0.000 0.000 0.271 178 L C 0.964 177.857 176.870 0.037 0.000 1.169 178 L CA -0.301 54.581 54.840 0.070 0.000 0.836 178 L CB 0.662 42.760 42.059 0.064 0.000 1.112 178 L HN 0.729 nan 8.230 nan 0.000 0.465 179 S N 0.550 116.262 115.700 0.020 0.000 2.580 179 S HA 0.008 4.478 4.470 -0.000 0.000 0.266 179 S C 0.643 175.247 174.600 0.008 0.000 1.354 179 S CA -0.645 57.560 58.200 0.008 0.000 1.008 179 S CB 0.884 64.082 63.200 -0.003 0.000 0.898 179 S HN 0.602 nan 8.310 nan 0.000 0.555 180 D N 1.061 121.464 120.400 0.006 0.000 2.149 180 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 180 D C 1.217 177.516 176.300 -0.002 0.000 0.990 180 D CA 1.315 55.318 54.000 0.006 0.000 0.839 180 D CB -0.392 40.411 40.800 0.004 0.000 0.948 180 D HN 0.814 nan 8.370 nan 0.000 0.460 184 A N 2.330 125.145 122.820 -0.009 0.000 1.873 184 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 184 A C 1.886 179.453 177.584 -0.029 0.000 1.186 184 A CA 1.585 53.612 52.037 -0.015 0.000 0.616 184 A CB -0.541 18.451 19.000 -0.014 0.000 0.823 184 A HN 0.424 nan 8.150 nan 0.000 0.442 185 R N -0.675 119.804 120.500 -0.035 0.000 2.127 185 R HA -0.041 4.299 4.340 -0.000 0.000 0.238 185 R C 1.062 177.330 176.300 -0.054 0.000 1.134 185 R CA 1.274 57.346 56.100 -0.047 0.000 0.975 185 R CB -0.372 29.894 30.300 -0.056 0.000 0.865 185 R HN 0.483 nan 8.270 nan 0.000 0.447 186 L N 0.780 121.973 121.223 -0.049 0.000 2.685 186 L HA 0.257 4.597 4.340 -0.000 0.000 0.233 186 L C 0.341 177.180 176.870 -0.051 0.000 1.173 186 L CA -0.701 54.108 54.840 -0.052 0.000 0.961 186 L CB 0.187 42.216 42.059 -0.050 0.000 1.217 186 L HN 0.043 nan 8.230 nan 0.000 0.478 187 A N 0.354 123.140 122.820 -0.056 0.000 2.566 187 A HA 0.323 4.643 4.320 -0.000 0.000 0.245 187 A C 1.550 179.043 177.584 -0.152 0.000 1.056 187 A CA 0.850 52.841 52.037 -0.078 0.000 0.757 187 A CB -0.290 18.672 19.000 -0.064 0.000 0.979 187 A HN 0.680 nan 8.150 nan 0.000 0.508 188 G N 2.404 111.032 108.800 -0.287 0.000 2.196 188 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.268 188 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.268 188 G C 0.694 175.408 174.900 -0.310 0.000 0.975 188 G CA 0.968 45.712 45.100 -0.592 0.000 0.648 188 G HN 0.927 nan 8.290 nan 0.000 0.538 189 R N -1.264 119.180 120.500 -0.094 0.000 2.616 189 R HA 0.439 4.779 4.340 -0.000 0.000 0.427 189 R C -0.189 176.102 176.300 -0.016 0.000 1.030 189 R CA 0.262 56.359 56.100 -0.005 0.000 1.133 189 R CB 0.658 30.936 30.300 -0.037 0.000 1.444 189 R HN 0.351 nan 8.270 nan 0.000 0.578 190 C N 1.348 120.684 119.300 0.060 0.000 2.516 190 C HA 0.568 5.028 4.460 -0.000 0.000 0.338 190 C C -0.938 174.081 174.990 0.049 0.000 1.132 190 C CA -0.623 58.403 59.018 0.012 0.000 1.310 190 C CB 0.250 27.986 27.740 -0.008 0.000 1.898 190 C HN 0.354 nan 8.230 nan 0.000 0.452 191 I N 5.459 125.972 120.570 -0.095 0.000 2.433 191 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 191 I C -0.274 175.702 176.117 -0.236 0.000 1.001 191 I CA -0.184 60.986 61.300 -0.216 0.000 1.119 191 I CB 1.729 39.559 38.000 -0.283 0.000 1.289 191 I HN 0.652 nan 8.210 nan 0.000 0.438 192 N N 4.976 123.446 118.700 -0.383 0.000 2.402 192 N HA 0.694 5.434 4.740 -0.000 0.000 0.294 192 N C -1.533 173.818 175.510 -0.265 0.000 1.203 192 N CA -0.500 52.355 53.050 -0.325 0.000 0.838 192 N CB 2.006 40.230 38.487 -0.439 0.000 1.306 192 N HN 0.523 nan 8.380 nan 0.000 0.510 193 I N 1.147 121.671 120.570 -0.076 0.000 2.582 193 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 193 I C -1.346 174.833 176.117 0.104 0.000 1.066 193 I CA -0.275 61.008 61.300 -0.027 0.000 1.053 193 I CB 1.339 39.329 38.000 -0.016 0.000 1.241 193 I HN 0.893 nan 8.210 nan 0.000 0.421 194 H N 3.078 122.186 119.070 0.063 0.000 3.008 194 H HA 0.682 5.237 4.556 -0.000 0.000 0.354 194 H C -1.158 174.167 175.328 -0.006 0.000 1.252 194 H CA -0.970 55.080 56.048 0.004 0.000 1.117 194 H CB 0.697 30.419 29.762 -0.066 0.000 1.857 194 H HN 0.670 nan 8.280 nan 0.000 0.547 195 H N 0.091 119.300 119.070 0.230 0.000 2.607 195 H HA 0.766 5.322 4.556 -0.000 0.000 0.367 195 H C -0.814 174.540 175.328 0.044 0.000 1.181 195 H CA -0.547 55.532 56.048 0.051 0.000 1.402 195 H CB 0.916 30.711 29.762 0.054 0.000 1.474 195 H HN 0.633 nan 8.280 nan 0.000 0.596 196 S N 1.124 116.850 115.700 0.045 0.000 2.566 196 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 196 S C -1.393 173.071 174.600 -0.225 0.000 1.157 196 S CA -0.731 57.494 58.200 0.041 0.000 0.938 196 S CB 0.595 63.798 63.200 0.005 0.000 1.087 196 S HN 0.483 nan 8.310 nan 0.000 0.474 197 F N 1.546 121.566 119.950 0.117 0.000 2.575 197 F HA 0.744 5.271 4.527 -0.000 0.000 0.330 197 F C -0.363 175.416 175.800 -0.035 0.000 1.056 197 F CA -1.093 56.944 58.000 0.061 0.000 0.964 197 F CB 1.165 40.270 39.000 0.174 0.000 1.258 197 F HN 0.386 nan 8.300 nan 0.000 0.484 198 L N 4.979 126.322 121.223 0.199 0.000 2.388 198 L HA 0.575 4.914 4.340 -0.000 0.000 0.267 198 L C -2.474 174.401 176.870 0.008 0.000 0.995 198 L CA -1.945 52.925 54.840 0.049 0.000 0.864 198 L CB 0.305 42.396 42.059 0.053 0.000 1.216 198 L HN 0.276 nan 8.230 nan 0.000 0.430 199 P HA 0.340 nan 4.420 nan 0.000 0.276 199 P C 0.005 176.984 177.300 -0.536 0.000 1.261 199 P CA -0.356 62.566 63.100 -0.296 0.000 0.800 199 P CB 0.728 32.234 31.700 -0.323 0.000 1.066 200 G N 0.033 108.625 108.800 -0.346 0.000 2.491 200 G HA2 0.398 4.358 3.960 -0.000 0.000 0.242 200 G HA3 0.398 4.358 3.960 -0.000 0.000 0.242 200 G C -1.039 173.545 174.900 -0.528 0.000 1.266 200 G CA -0.294 44.657 45.100 -0.248 0.000 0.844 200 G HN 0.275 nan 8.290 nan 0.000 0.571 201 F N 0.336 120.333 119.950 0.078 0.000 2.482 201 F HA 0.493 5.020 4.527 -0.000 0.000 0.331 201 F C 0.562 176.398 175.800 0.060 0.000 1.115 201 F CA -0.703 57.297 58.000 -0.000 0.000 0.955 201 F CB 2.498 41.410 39.000 -0.147 0.000 1.136 201 F HN 0.184 nan 8.300 nan 0.000 0.452 202 K N 1.911 122.432 120.400 0.201 0.000 2.324 202 K HA 0.809 5.129 4.320 -0.000 0.000 0.253 202 K C 0.092 176.766 176.600 0.124 0.000 0.932 202 K CA -0.765 55.607 56.287 0.141 0.000 0.799 202 K CB 2.248 34.797 32.500 0.083 0.000 1.154 202 K HN 0.878 nan 8.250 nan 0.000 0.425 203 G N 1.042 109.908 108.800 0.110 0.000 2.428 203 G HA2 0.023 3.983 3.960 -0.000 0.000 0.202 203 G HA3 0.023 3.983 3.960 -0.000 0.000 0.202 203 G C -1.099 173.854 174.900 0.089 0.000 1.247 203 G CA -0.567 44.583 45.100 0.083 0.000 1.020 203 G HN 0.738 nan 8.290 nan 0.000 0.529 204 A N -0.077 122.779 122.820 0.061 0.000 2.440 204 A HA 0.624 4.944 4.320 -0.000 0.000 0.251 204 A C 1.032 178.644 177.584 0.047 0.000 1.089 204 A CA 1.298 53.364 52.037 0.050 0.000 0.779 204 A CB -0.372 18.640 19.000 0.021 0.000 1.022 204 A HN 1.788 nan 8.150 nan 0.000 0.492 205 K N 1.337 121.774 120.400 0.062 0.000 3.619 205 K HA -0.129 4.191 4.320 -0.000 0.000 0.275 205 K C -2.041 174.601 176.600 0.071 0.000 0.993 205 K CA 0.578 56.909 56.287 0.073 0.000 0.787 205 K CB -1.079 31.403 32.500 -0.030 0.000 1.431 205 K HN 0.674 nan 8.250 nan 0.000 0.451 206 P HA -0.201 nan 4.420 nan 0.000 0.220 206 P C 0.901 177.967 177.300 -0.390 0.000 1.148 206 P CA 1.308 64.354 63.100 -0.090 0.000 0.803 206 P CB 0.026 31.773 31.700 0.077 0.000 0.782 207 Y N -0.356 119.858 120.300 -0.143 0.000 2.242 207 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 207 Y C 2.966 178.741 175.900 -0.208 0.000 1.137 207 Y CA 1.335 59.352 58.100 -0.139 0.000 1.181 207 Y CB -1.218 37.251 38.460 0.015 0.000 0.989 207 Y HN 0.175 nan 8.280 nan 0.000 0.527 208 H N -0.618 118.421 119.070 -0.052 0.000 2.395 208 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 208 H C 1.859 177.088 175.328 -0.164 0.000 1.070 208 H CA 1.368 57.380 56.048 -0.060 0.000 1.356 208 H CB 0.093 29.828 29.762 -0.044 0.000 1.401 208 H HN 0.502 nan 8.280 nan 0.000 0.524 209 Q N 0.406 120.041 119.800 -0.275 0.000 2.079 209 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 209 Q C 2.602 177.970 176.000 -1.053 0.000 0.974 209 Q CA 1.065 56.523 55.803 -0.576 0.000 0.840 209 Q CB 0.007 28.343 28.738 -0.669 0.000 0.898 209 Q HN 0.374 nan 8.270 nan 0.000 0.430 210 A N 0.605 122.589 122.820 -1.393 0.000 1.902 210 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 210 A C 1.869 179.192 177.584 -0.434 0.000 1.181 210 A CA 1.206 52.517 52.037 -1.211 0.000 0.623 210 A CB -0.820 17.346 19.000 -1.389 0.000 0.818 210 A HN 0.466 nan 8.150 nan 0.000 0.443 211 F N 1.389 121.104 119.950 -0.392 0.000 2.095 211 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 211 F C 1.712 177.413 175.800 -0.165 0.000 1.104 211 F CA 2.236 60.108 58.000 -0.214 0.000 1.232 211 F CB -0.207 38.661 39.000 -0.219 0.000 0.987 211 F HN 0.240 nan 8.300 nan 0.000 0.475 212 D N -0.094 120.199 120.400 -0.178 0.000 2.178 212 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 212 D C 2.201 178.377 176.300 -0.206 0.000 0.974 212 D CA 0.911 54.791 54.000 -0.200 0.000 0.841 212 D CB -0.375 40.393 40.800 -0.053 0.000 0.953 212 D HN 0.174 nan 8.370 nan 0.000 0.478 213 R N 0.448 120.833 120.500 -0.192 0.000 2.235 213 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 213 R C 0.997 177.256 176.300 -0.069 0.000 1.059 213 R CA 0.991 57.055 56.100 -0.059 0.000 0.997 213 R CB -0.431 29.944 30.300 0.125 0.000 0.884 213 R HN 0.134 nan 8.270 nan 0.000 0.462 214 G N 0.541 109.244 108.800 -0.161 0.000 2.272 214 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 214 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 214 G C 0.122 175.005 174.900 -0.028 0.000 1.067 214 G CA 0.264 45.283 45.100 -0.135 0.000 0.902 214 G HN 0.525 nan 8.290 nan 0.000 0.500 215 V N -2.978 116.949 119.914 0.022 0.000 3.096 215 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 215 V C 1.082 177.225 176.094 0.083 0.000 1.088 215 V CA 0.158 62.518 62.300 0.099 0.000 1.129 215 V CB 1.265 33.216 31.823 0.214 0.000 1.014 215 V HN 0.144 nan 8.190 nan 0.000 0.486 216 K N 2.772 123.223 120.400 0.085 0.000 2.387 216 K HA 0.523 4.843 4.320 -0.000 0.000 0.203 216 K C -0.467 176.176 176.600 0.071 0.000 1.030 216 K CA 0.165 56.491 56.287 0.066 0.000 1.099 216 K CB 0.273 32.803 32.500 0.050 0.000 0.863 216 K HN 0.721 nan 8.250 nan 0.000 0.529 217 L N 0.317 121.601 121.223 0.101 0.000 2.424 217 L HA 0.563 4.902 4.340 -0.000 0.000 0.258 217 L C -1.143 175.795 176.870 0.112 0.000 0.995 217 L CA -0.994 53.896 54.840 0.083 0.000 0.821 217 L CB 2.684 44.780 42.059 0.062 0.000 1.383 217 L HN -0.140 nan 8.230 nan 0.000 0.410 218 I N 0.271 120.855 120.570 0.025 0.000 2.533 218 I HA 0.780 4.950 4.170 -0.000 0.000 0.290 218 I C -0.353 175.675 176.117 -0.148 0.000 1.056 218 I CA -0.069 61.156 61.300 -0.125 0.000 1.057 218 I CB 1.979 39.916 38.000 -0.104 0.000 1.240 218 I HN 0.626 nan 8.210 nan 0.000 0.423 219 G N 4.678 113.329 108.800 -0.250 0.000 2.644 219 G HA2 0.888 4.848 3.960 -0.000 0.000 0.307 219 G HA3 0.888 4.848 3.960 -0.000 0.000 0.307 219 G C -1.729 173.089 174.900 -0.138 0.000 1.250 219 G CA -0.542 44.471 45.100 -0.145 0.000 0.996 219 G HN 0.891 nan 8.290 nan 0.000 0.489 220 A N -0.711 122.058 122.820 -0.085 0.000 2.549 220 A HA 0.842 5.162 4.320 -0.000 0.000 0.297 220 A C -0.681 176.826 177.584 -0.128 0.000 1.061 220 A CA -0.533 51.453 52.037 -0.085 0.000 0.690 220 A CB 1.834 20.815 19.000 -0.031 0.000 1.287 220 A HN 0.808 nan 8.150 nan 0.000 0.402 221 T N 1.236 115.640 114.554 -0.250 0.000 2.879 221 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 221 T C -0.326 174.235 174.700 -0.232 0.000 0.993 221 T CA 0.133 62.078 62.100 -0.258 0.000 0.975 221 T CB 1.527 70.183 68.868 -0.352 0.000 0.981 221 T HN 1.430 nan 8.240 nan 0.000 0.439 222 A N 3.523 126.276 122.820 -0.110 0.000 2.304 222 A HA 0.856 5.176 4.320 -0.000 0.000 0.323 222 A C -0.534 177.016 177.584 -0.057 0.000 1.195 222 A CA -0.613 51.357 52.037 -0.110 0.000 0.826 222 A CB 0.233 19.159 19.000 -0.124 0.000 1.184 222 A HN 1.103 nan 8.150 nan 0.000 0.496 223 H N -0.985 117.991 119.070 -0.156 0.000 3.017 223 H HA 0.653 5.209 4.556 -0.000 0.000 0.346 223 H C -1.780 173.456 175.328 -0.154 0.000 1.286 223 H CA -0.951 55.009 56.048 -0.147 0.000 1.120 223 H CB 0.284 30.038 29.762 -0.013 0.000 1.860 223 H HN 0.433 nan 8.280 nan 0.000 0.542 224 Y N 0.833 121.192 120.300 0.098 0.000 2.411 224 Y HA 0.308 4.858 4.550 -0.000 0.000 0.333 224 Y C 0.343 176.329 175.900 0.142 0.000 1.186 224 Y CA -0.438 57.687 58.100 0.042 0.000 1.381 224 Y CB 0.882 39.378 38.460 0.061 0.000 1.273 224 Y HN 0.446 nan 8.280 nan 0.000 0.546 225 V N 3.914 123.959 119.914 0.218 0.000 2.530 225 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 225 V C 0.336 176.529 176.094 0.164 0.000 1.048 225 V CA -0.184 62.226 62.300 0.183 0.000 0.997 225 V CB 0.640 32.512 31.823 0.081 0.000 0.987 225 V HN 0.989 nan 8.190 nan 0.000 0.477 226 T N 0.368 115.017 114.554 0.158 0.000 2.742 226 T HA 0.315 4.665 4.350 -0.000 0.000 0.282 226 T C 1.118 175.861 174.700 0.073 0.000 1.025 226 T CA 0.080 62.237 62.100 0.095 0.000 1.020 226 T CB 1.450 70.370 68.868 0.086 0.000 1.317 226 T HN 0.587 nan 8.240 nan 0.000 0.538 227 S N -0.205 115.523 115.700 0.046 0.000 2.474 227 S HA 0.199 4.669 4.470 -0.000 0.000 0.235 227 S C 1.166 175.784 174.600 0.030 0.000 0.997 227 S CA 0.058 58.279 58.200 0.034 0.000 0.949 227 S CB -0.859 62.354 63.200 0.021 0.000 0.766 227 S HN 1.168 nan 8.310 nan 0.000 0.517 228 A N 2.508 125.345 122.820 0.029 0.000 2.376 228 A HA 0.557 4.876 4.320 -0.000 0.000 0.298 228 A C 0.043 177.632 177.584 0.009 0.000 1.271 228 A CA -0.666 51.378 52.037 0.011 0.000 0.926 228 A CB -0.293 18.708 19.000 0.001 0.000 1.141 228 A HN 0.494 nan 8.150 nan 0.000 0.539 229 L N 3.289 124.513 121.223 0.002 0.000 2.771 229 L HA -0.020 4.320 4.340 -0.000 0.000 0.278 229 L C -0.095 176.742 176.870 -0.054 0.000 1.175 229 L CA 1.334 56.172 54.840 -0.003 0.000 0.973 229 L CB -0.904 41.148 42.059 -0.012 0.000 1.286 229 L HN 0.866 nan 8.230 nan 0.000 0.481 230 D N 2.789 123.180 120.400 -0.014 0.000 2.911 230 D HA -0.247 4.392 4.640 -0.000 0.000 0.227 230 D C 0.302 176.360 176.300 -0.403 0.000 1.164 230 D CA 1.476 55.393 54.000 -0.137 0.000 0.782 230 D CB -0.894 39.663 40.800 -0.404 0.000 1.094 230 D HN 0.860 nan 8.370 nan 0.000 0.425 231 E N -0.708 119.322 120.200 -0.283 0.000 2.812 231 E HA 0.315 4.665 4.350 -0.000 0.000 0.211 231 E C 1.192 177.707 176.600 -0.141 0.000 0.986 231 E CA 0.001 56.266 56.400 -0.225 0.000 1.119 231 E CB 0.773 30.410 29.700 -0.105 0.000 1.046 231 E HN 0.274 nan 8.360 nan 0.000 0.474 232 G N 2.022 110.757 108.800 -0.108 0.000 2.563 232 G HA2 0.233 4.193 3.960 -0.000 0.000 0.283 232 G HA3 0.233 4.193 3.960 -0.000 0.000 0.283 232 G C -2.503 172.472 174.900 0.125 0.000 1.309 232 G CA -1.175 43.995 45.100 0.116 0.000 1.022 232 G HN -0.133 nan 8.290 nan 0.000 0.501 233 P HA 0.044 nan 4.420 nan 0.000 0.260 233 P C -0.107 177.289 177.300 0.161 0.000 1.185 233 P CA 0.413 63.618 63.100 0.175 0.000 0.763 233 P CB 0.242 32.092 31.700 0.249 0.000 0.776 234 I N 4.502 125.118 120.570 0.077 0.000 2.471 234 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 234 I C 1.700 177.814 176.117 -0.005 0.000 1.079 234 I CA 0.183 61.506 61.300 0.039 0.000 1.398 234 I CB 0.511 38.513 38.000 0.004 0.000 1.403 234 I HN 0.385 nan 8.210 nan 0.000 0.530 235 I N 3.501 124.041 120.570 -0.050 0.000 2.810 235 I HA 0.111 4.281 4.170 -0.000 0.000 0.262 235 I C 0.295 176.415 176.117 0.005 0.000 1.131 235 I CA 0.739 61.998 61.300 -0.068 0.000 1.453 235 I CB 0.202 38.096 38.000 -0.177 0.000 1.161 235 I HN 0.588 nan 8.210 nan 0.000 0.444 236 D N -0.313 120.090 120.400 0.005 0.000 2.717 236 D HA 0.374 5.014 4.640 -0.000 0.000 0.223 236 D C -1.445 174.853 176.300 -0.003 0.000 1.240 236 D CA -0.336 53.691 54.000 0.045 0.000 0.801 236 D CB 1.572 42.438 40.800 0.109 0.000 1.556 236 D HN -0.021 nan 8.370 nan 0.000 0.462 237 Q N 1.323 121.124 119.800 0.002 0.000 2.345 237 Q HA 0.600 4.940 4.340 -0.000 0.000 0.275 237 Q C -1.658 174.338 176.000 -0.007 0.000 1.063 237 Q CA -0.950 54.840 55.803 -0.021 0.000 0.819 237 Q CB 2.910 31.632 28.738 -0.028 0.000 1.356 237 Q HN 0.413 nan 8.270 nan 0.000 0.418 238 D N 0.220 120.610 120.400 -0.017 0.000 2.639 238 D HA 0.582 5.222 4.640 -0.000 0.000 0.271 238 D C -1.660 174.629 176.300 -0.018 0.000 1.254 238 D CA -0.344 53.651 54.000 -0.008 0.000 0.810 238 D CB 2.435 43.236 40.800 0.002 0.000 1.351 238 D HN 0.337 nan 8.370 nan 0.000 0.427 239 V N -1.620 118.288 119.914 -0.010 0.000 3.102 239 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 239 V C -0.991 175.102 176.094 -0.002 0.000 1.135 239 V CA -0.718 61.574 62.300 -0.013 0.000 1.022 239 V CB 1.951 33.770 31.823 -0.007 0.000 1.056 239 V HN 0.703 nan 8.190 nan 0.000 0.436 240 E N 1.046 121.246 120.200 -0.001 0.000 2.393 240 E HA 0.574 4.924 4.350 -0.000 0.000 0.273 240 E C -1.069 175.541 176.600 0.017 0.000 0.918 240 E CA -1.237 55.169 56.400 0.009 0.000 0.773 240 E CB 2.322 32.029 29.700 0.011 0.000 1.275 240 E HN 0.677 nan 8.360 nan 0.000 0.451 241 R N 1.042 121.553 120.500 0.018 0.000 2.590 241 R HA 0.277 4.617 4.340 -0.000 0.000 0.274 241 R C -0.189 176.128 176.300 0.028 0.000 1.061 241 R CA -0.112 56.001 56.100 0.022 0.000 1.081 241 R CB 0.416 30.723 30.300 0.012 0.000 0.984 241 R HN 0.445 nan 8.270 nan 0.000 0.448 242 I N 1.165 121.758 120.570 0.037 0.000 2.608 242 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 242 I C 0.317 176.443 176.117 0.016 0.000 1.049 242 I CA -0.350 60.976 61.300 0.044 0.000 1.063 242 I CB 1.748 39.802 38.000 0.090 0.000 1.248 242 I HN 0.731 nan 8.210 nan 0.000 0.424 243 S N 3.954 119.639 115.700 -0.025 0.000 2.709 243 S HA 0.425 4.894 4.470 -0.000 0.000 0.302 243 S C 1.149 175.696 174.600 -0.087 0.000 1.127 243 S CA -0.565 57.580 58.200 -0.091 0.000 0.905 243 S CB 1.409 64.463 63.200 -0.244 0.000 1.151 243 S HN 0.741 nan 8.310 nan 0.000 0.510 244 H N 0.765 119.839 119.070 0.008 0.000 2.489 244 H HA -0.012 4.544 4.556 0.000 0.000 0.295 244 H C 1.453 176.804 175.328 0.038 0.000 1.082 244 H CA 1.336 57.382 56.048 -0.003 0.000 1.295 244 H CB -0.308 29.444 29.762 -0.016 0.000 1.380 244 H HN 0.598 nan 8.280 nan 0.000 0.548 245 R N 0.724 121.042 120.500 -0.304 0.000 2.189 245 R HA -0.016 4.323 4.340 -0.000 0.000 0.218 245 R C -0.058 176.248 176.300 0.009 0.000 1.074 245 R CA 0.586 56.628 56.100 -0.096 0.000 0.991 245 R CB 0.143 30.336 30.300 -0.178 0.000 0.883 245 R HN 0.327 nan 8.270 nan 0.000 0.457 246 D N 1.851 122.266 120.400 0.025 0.000 2.358 246 D HA -0.002 4.638 4.640 -0.000 0.000 0.258 246 D C 0.491 176.894 176.300 0.172 0.000 1.223 246 D CA 0.404 54.450 54.000 0.076 0.000 0.886 246 D CB 1.248 42.094 40.800 0.076 0.000 1.120 246 D HN 0.158 nan 8.370 nan 0.000 0.482 247 T N 0.046 114.636 114.554 0.060 0.000 2.754 247 T HA 0.205 4.555 4.350 -0.000 0.000 0.286 247 T C -1.712 172.854 174.700 -0.224 0.000 0.997 247 T CA -1.390 60.658 62.100 -0.087 0.000 0.982 247 T CB 1.070 69.864 68.868 -0.123 0.000 1.027 247 T HN -0.038 nan 8.240 nan 0.000 0.529 248 P HA -0.005 nan 4.420 nan 0.000 0.216 248 P C 1.642 178.796 177.300 -0.243 0.000 1.150 248 P CA 1.480 64.270 63.100 -0.517 0.000 0.837 248 P CB -0.361 30.818 31.700 -0.868 0.000 0.786 249 A N -0.131 122.569 122.820 -0.199 0.000 1.933 249 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 249 A C 1.966 179.501 177.584 -0.081 0.000 1.175 249 A CA 1.926 53.889 52.037 -0.124 0.000 0.628 249 A CB -1.310 17.628 19.000 -0.103 0.000 0.814 249 A HN 0.099 nan 8.150 nan 0.000 0.444 250 D N 0.020 120.385 120.400 -0.058 0.000 2.144 250 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 250 D C 1.945 178.261 176.300 0.027 0.000 0.984 250 D CA 0.873 54.863 54.000 -0.016 0.000 0.834 250 D CB -0.323 40.477 40.800 -0.000 0.000 0.955 250 D HN 0.439 nan 8.370 nan 0.000 0.465 251 L N 0.478 121.742 121.223 0.068 0.000 2.046 251 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 251 L C 2.556 179.568 176.870 0.237 0.000 1.077 251 L CA 0.677 55.636 54.840 0.198 0.000 0.747 251 L CB -0.236 41.999 42.059 0.293 0.000 0.896 251 L HN -0.061 nan 8.230 nan 0.000 0.432 252 V N -0.259 119.674 119.914 0.031 0.000 2.287 252 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 252 V C 2.638 178.663 176.094 -0.114 0.000 1.053 252 V CA 2.074 64.243 62.300 -0.218 0.000 1.027 252 V CB -0.673 30.951 31.823 -0.332 0.000 0.646 252 V HN 0.469 nan 8.190 nan 0.000 0.447 253 R N 0.170 120.624 120.500 -0.076 0.000 2.091 253 R HA -0.195 4.144 4.340 -0.000 0.000 0.238 253 R C 2.390 178.672 176.300 -0.030 0.000 1.136 253 R CA 1.819 57.877 56.100 -0.069 0.000 0.959 253 R CB -0.177 30.092 30.300 -0.050 0.000 0.856 253 R HN 0.476 nan 8.270 nan 0.000 0.437 254 K N -0.770 119.643 120.400 0.021 0.000 2.097 254 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 254 K C 2.062 178.699 176.600 0.062 0.000 1.050 254 K CA 1.179 57.491 56.287 0.041 0.000 0.938 254 K CB -0.222 32.312 32.500 0.057 0.000 0.718 254 K HN 0.371 nan 8.250 nan 0.000 0.442 255 G N 1.604 110.484 108.800 0.134 0.000 2.440 255 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 255 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 255 G C 1.488 176.438 174.900 0.084 0.000 1.154 255 G CA 0.703 45.919 45.100 0.195 0.000 0.767 255 G HN 0.233 nan 8.290 nan 0.000 0.552 256 R N -0.087 120.368 120.500 -0.076 0.000 2.092 256 R HA -0.004 4.335 4.340 -0.000 0.000 0.231 256 R C 2.269 178.568 176.300 -0.003 0.000 1.119 256 R CA 1.285 57.200 56.100 -0.307 0.000 0.970 256 R CB -0.341 29.548 30.300 -0.685 0.000 0.864 256 R HN 0.385 nan 8.270 nan 0.000 0.440 257 D N 0.588 120.991 120.400 0.005 0.000 2.097 257 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 257 D C 1.626 177.965 176.300 0.064 0.000 0.989 257 D CA 0.908 54.935 54.000 0.045 0.000 0.827 257 D CB 0.041 40.854 40.800 0.022 0.000 0.966 257 D HN 0.043 nan 8.370 nan 0.000 0.456 258 I N 0.701 121.303 120.570 0.053 0.000 2.353 258 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 258 I C 1.923 178.077 176.117 0.060 0.000 1.119 258 I CA 1.252 62.577 61.300 0.041 0.000 1.417 258 I CB -0.246 37.761 38.000 0.011 0.000 1.078 258 I HN 0.061 nan 8.210 nan 0.000 0.421 259 E N 0.525 120.792 120.200 0.112 0.000 2.038 259 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 259 E C 2.273 178.948 176.600 0.125 0.000 1.000 259 E CA 1.762 58.247 56.400 0.142 0.000 0.803 259 E CB -0.354 29.515 29.700 0.282 0.000 0.750 259 E HN 0.564 nan 8.360 nan 0.000 0.448 260 R N 1.133 121.749 120.500 0.193 0.000 2.091 260 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 260 R C 2.177 178.519 176.300 0.069 0.000 1.136 260 R CA 1.471 57.651 56.100 0.134 0.000 0.959 260 R CB -0.430 29.983 30.300 0.188 0.000 0.856 260 R HN 0.031 nan 8.270 nan 0.000 0.437 261 R N 0.767 121.303 120.500 0.060 0.000 2.070 261 R HA -0.066 4.274 4.340 -0.000 0.000 0.233 261 R C 2.446 178.741 176.300 -0.009 0.000 1.137 261 R CA 1.786 57.900 56.100 0.023 0.000 0.945 261 R CB -0.454 29.859 30.300 0.021 0.000 0.845 261 R HN 0.083 nan 8.270 nan 0.000 0.430 262 V N 1.190 121.100 119.914 -0.007 0.000 2.358 262 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 262 V C 2.137 178.200 176.094 -0.051 0.000 1.047 262 V CA 1.375 63.657 62.300 -0.030 0.000 1.035 262 V CB -0.420 31.386 31.823 -0.028 0.000 0.658 262 V HN 0.235 nan 8.190 nan 0.000 0.452 263 L N 0.044 121.243 121.223 -0.039 0.000 2.027 263 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 263 L C 2.501 179.334 176.870 -0.062 0.000 1.074 263 L CA 2.084 56.887 54.840 -0.060 0.000 0.745 263 L CB -0.766 41.263 42.059 -0.050 0.000 0.898 263 L HN 0.257 nan 8.230 nan 0.000 0.433 264 S N -0.487 115.191 115.700 -0.037 0.000 2.368 264 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 264 S C 2.080 176.636 174.600 -0.073 0.000 1.030 264 S CA 1.474 59.655 58.200 -0.032 0.000 0.999 264 S CB -0.371 62.830 63.200 0.002 0.000 0.844 264 S HN 0.456 nan 8.310 nan 0.000 0.459 265 R N 1.173 121.599 120.500 -0.124 0.000 2.073 265 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 265 R C 2.419 178.487 176.300 -0.387 0.000 1.134 265 R CA 1.295 57.234 56.100 -0.267 0.000 0.952 265 R CB -0.510 29.632 30.300 -0.262 0.000 0.850 265 R HN 0.367 nan 8.270 nan 0.000 0.433 266 A N 1.148 123.845 122.820 -0.204 0.000 1.908 266 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 266 A C 2.030 179.583 177.584 -0.051 0.000 1.181 266 A CA 1.416 53.396 52.037 -0.095 0.000 0.627 266 A CB -0.703 18.245 19.000 -0.088 0.000 0.818 266 A HN 0.391 nan 8.150 nan 0.000 0.445 267 L N -0.601 120.584 121.223 -0.063 0.000 2.042 267 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 267 L C 2.338 179.239 176.870 0.052 0.000 1.076 267 L CA 2.916 57.747 54.840 -0.016 0.000 0.749 267 L CB -1.056 40.983 42.059 -0.035 0.000 0.893 267 L HN 0.663 nan 8.230 nan 0.000 0.432 268 H N -1.737 117.281 119.070 -0.086 0.000 2.319 268 H HA -0.237 4.319 4.556 -0.000 0.000 0.299 268 H C 1.946 177.305 175.328 0.051 0.000 1.092 268 H CA 2.463 58.471 56.048 -0.066 0.000 1.302 268 H CB -0.339 29.322 29.762 -0.168 0.000 1.373 268 H HN 0.414 nan 8.280 nan 0.000 0.497 269 Y N -0.451 119.801 120.300 -0.081 0.000 2.181 269 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 269 Y C 2.908 178.785 175.900 -0.038 0.000 1.146 269 Y CA 1.597 59.634 58.100 -0.106 0.000 1.164 269 Y CB -1.362 37.093 38.460 -0.008 0.000 0.982 269 Y HN 0.501 nan 8.280 nan 0.000 0.515 270 H N -0.173 118.960 119.070 0.105 0.000 2.293 270 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 270 H C 1.963 177.327 175.328 0.060 0.000 1.082 270 H CA 2.030 58.136 56.048 0.098 0.000 1.308 270 H CB -0.385 29.432 29.762 0.093 0.000 1.375 270 H HN 0.219 nan 8.280 nan 0.000 0.495 271 L N -0.215 121.121 121.223 0.187 0.000 2.275 271 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 271 L C 1.391 178.291 176.870 0.049 0.000 1.119 271 L CA 1.133 56.051 54.840 0.131 0.000 0.790 271 L CB -0.105 42.039 42.059 0.142 0.000 0.919 271 L HN 0.343 nan 8.230 nan 0.000 0.443 272 D N -0.225 120.153 120.400 -0.036 0.000 2.342 272 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 272 D C -0.244 176.065 176.300 0.014 0.000 1.101 272 D CA -0.058 53.919 54.000 -0.039 0.000 0.837 272 D CB -0.104 40.577 40.800 -0.199 0.000 0.938 272 D HN 0.158 nan 8.370 nan 0.000 0.508 273 D N -0.442 119.966 120.400 0.013 0.000 2.723 273 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 273 D C 0.791 177.145 176.300 0.090 0.000 1.138 273 D CA 0.409 54.432 54.000 0.039 0.000 0.676 273 D CB -0.550 40.299 40.800 0.082 0.000 1.069 273 D HN 0.349 nan 8.370 nan 0.000 0.430 274 R N -0.570 119.977 120.500 0.079 0.000 2.334 274 R HA 0.201 4.541 4.340 -0.000 0.000 0.212 274 R C -0.067 176.251 176.300 0.030 0.000 0.897 274 R CA 0.104 56.266 56.100 0.104 0.000 1.056 274 R CB 1.095 31.430 30.300 0.058 0.000 1.046 274 R HN 0.070 nan 8.270 nan 0.000 0.513 275 V N 2.252 122.190 119.914 0.039 0.000 2.417 275 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 275 V C -0.221 175.908 176.094 0.058 0.000 1.024 275 V CA -0.654 61.667 62.300 0.035 0.000 0.861 275 V CB 1.971 33.901 31.823 0.178 0.000 0.985 275 V HN 0.074 nan 8.190 nan 0.000 0.436 276 I N 4.929 125.505 120.570 0.009 0.000 2.498 276 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 276 I C -0.361 175.804 176.117 0.079 0.000 1.032 276 I CA -0.625 60.731 61.300 0.094 0.000 1.073 276 I CB 2.065 40.213 38.000 0.247 0.000 1.251 276 I HN 0.380 nan 8.210 nan 0.000 0.426 277 L N 5.162 126.443 121.223 0.098 0.000 2.456 277 L HA 0.137 4.476 4.340 -0.000 0.000 0.272 277 L C 0.305 177.275 176.870 0.166 0.000 1.189 277 L CA 0.331 55.218 54.840 0.079 0.000 0.846 277 L CB 0.160 42.214 42.059 -0.008 0.000 1.111 277 L HN 0.596 nan 8.230 nan 0.000 0.475 278 N N 1.681 120.436 118.700 0.092 0.000 2.726 278 N HA 0.288 5.028 4.740 -0.000 0.000 0.253 278 N C 0.164 175.697 175.510 0.039 0.000 1.530 278 N CA 0.625 53.749 53.050 0.123 0.000 0.772 278 N CB 0.773 39.249 38.487 -0.018 0.000 1.220 278 N HN 0.802 nan 8.380 nan 0.000 0.508 279 G N 2.538 111.339 108.800 0.003 0.000 2.646 279 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.324 279 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.324 279 G C 0.811 175.725 174.900 0.025 0.000 1.195 279 G CA 0.518 45.618 45.100 0.001 0.000 0.976 279 G HN 0.562 nan 8.290 nan 0.000 0.546 280 R N 1.226 121.743 120.500 0.029 0.000 2.310 280 R HA 0.230 4.570 4.340 -0.000 0.000 0.202 280 R C 0.972 177.296 176.300 0.039 0.000 0.933 280 R CA 0.811 56.933 56.100 0.036 0.000 1.054 280 R CB 0.075 30.392 30.300 0.028 0.000 0.985 280 R HN 0.443 nan 8.270 nan 0.000 0.489 281 K N -0.188 120.230 120.400 0.030 0.000 2.261 281 K HA 0.368 4.688 4.320 -0.000 0.000 0.242 281 K C -0.344 176.257 176.600 0.002 0.000 1.083 281 K CA -0.748 55.543 56.287 0.007 0.000 0.880 281 K CB 1.857 34.343 32.500 -0.023 0.000 1.353 281 K HN -0.123 nan 8.250 nan 0.000 0.486 282 T N -2.475 112.045 114.554 -0.057 0.000 2.906 282 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 282 T C -0.772 173.753 174.700 -0.293 0.000 1.061 282 T CA -0.790 61.247 62.100 -0.105 0.000 1.000 282 T CB 1.403 70.259 68.868 -0.019 0.000 1.103 282 T HN 0.150 nan 8.240 nan 0.000 0.486 283 V N 2.194 121.841 119.914 -0.446 0.000 2.398 283 V HA 0.578 4.697 4.120 -0.000 0.000 0.286 283 V C -0.481 175.239 176.094 -0.624 0.000 1.026 283 V CA -0.642 61.227 62.300 -0.719 0.000 0.868 283 V CB 1.483 32.635 31.823 -1.118 0.000 0.982 283 V HN 0.869 nan 8.190 nan 0.000 0.443 284 V N 5.732 125.272 119.914 -0.623 0.000 2.376 284 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 284 V C -0.660 175.119 176.094 -0.525 0.000 1.015 284 V CA -0.499 61.492 62.300 -0.514 0.000 0.834 284 V CB 1.314 32.874 31.823 -0.439 0.000 1.001 284 V HN 0.670 nan 8.190 nan 0.000 0.428 285 F N 4.049 123.863 119.950 -0.227 0.000 2.462 285 F HA 0.382 4.908 4.527 -0.000 0.000 0.354 285 F C 1.372 177.050 175.800 -0.203 0.000 1.192 285 F CA -0.425 57.470 58.000 -0.175 0.000 1.173 285 F CB 0.432 39.381 39.000 -0.086 0.000 1.402 285 F HN 0.579 nan 8.300 nan 0.000 0.595 286 T N 0.000 114.506 114.554 -0.079 0.000 3.816 286 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 286 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 286 T CB 0.000 68.769 68.868 -0.165 0.000 0.612 286 T HN 0.000 nan 8.240 nan 0.000 0.658