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 3ko7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFXXXXXXXX DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.424 176.300 0.206 0.000 1.140 1 M CA 0.000 55.500 55.300 0.333 0.000 0.988 1 M CB 0.000 32.810 32.600 0.351 0.000 1.302 2 R N 0.551 121.162 120.500 0.184 0.000 2.670 2 R HA 0.949 5.289 4.340 -0.000 0.000 0.289 2 R C -1.477 174.840 176.300 0.029 0.000 0.965 2 R CA -0.969 55.112 56.100 -0.031 0.000 0.899 2 R CB 2.469 32.663 30.300 -0.177 0.000 1.173 2 R HN 1.085 nan 8.270 nan 0.000 0.456 3 V N 2.859 122.750 119.914 -0.039 0.000 2.841 3 V HA 0.479 4.598 4.120 -0.000 0.000 0.310 3 V C -1.266 174.892 176.094 0.107 0.000 1.090 3 V CA -0.697 61.644 62.300 0.068 0.000 0.930 3 V CB 2.478 34.353 31.823 0.086 0.000 1.014 3 V HN 0.470 nan 8.190 nan 0.000 0.425 4 V N 7.559 127.604 119.914 0.219 0.000 2.357 4 V HA 0.537 4.657 4.120 -0.000 0.000 0.284 4 V C -0.176 176.073 176.094 0.257 0.000 1.018 4 V CA -0.352 62.106 62.300 0.262 0.000 0.841 4 V CB 1.450 33.422 31.823 0.249 0.000 0.991 4 V HN 0.682 nan 8.190 nan 0.000 0.437 5 I N 4.974 125.642 120.570 0.163 0.000 2.377 5 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 5 I C -0.108 176.073 176.117 0.107 0.000 0.987 5 I CA -0.346 61.019 61.300 0.107 0.000 1.185 5 I CB 1.551 39.588 38.000 0.062 0.000 1.341 5 I HN 0.546 nan 8.210 nan 0.000 0.455 6 Q N 5.038 124.896 119.800 0.098 0.000 2.356 6 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 6 Q C -0.721 175.295 176.000 0.026 0.000 1.058 6 Q CA -0.932 54.919 55.803 0.079 0.000 0.802 6 Q CB 3.105 31.934 28.738 0.151 0.000 1.303 6 Q HN 0.462 nan 8.270 nan 0.000 0.444 7 R N 1.906 122.388 120.500 -0.029 0.000 2.267 7 R HA 0.374 4.714 4.340 -0.000 0.000 0.319 7 R C -0.657 175.652 176.300 0.015 0.000 1.067 7 R CA -0.196 55.861 56.100 -0.072 0.000 0.936 7 R CB 0.446 30.573 30.300 -0.289 0.000 1.006 7 R HN 0.487 nan 8.270 nan 0.000 0.452 8 V N 1.462 121.426 119.914 0.083 0.000 2.914 8 V HA 0.456 4.576 4.120 -0.000 0.000 0.314 8 V C 0.112 176.236 176.094 0.051 0.000 1.084 8 V CA -0.892 61.442 62.300 0.057 0.000 0.963 8 V CB 2.221 34.064 31.823 0.034 0.000 1.025 8 V HN 0.746 nan 8.190 nan 0.000 0.432 9 K N 1.918 122.327 120.400 0.014 0.000 2.356 9 K HA 0.574 4.894 4.320 -0.000 0.000 0.195 9 K C 0.606 177.177 176.600 -0.047 0.000 1.037 9 K CA 0.949 57.220 56.287 -0.026 0.000 1.014 9 K CB 0.524 33.017 32.500 -0.011 0.000 0.815 9 K HN 1.220 nan 8.250 nan 0.000 0.507 10 G N -0.834 107.951 108.800 -0.025 0.000 2.442 10 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 10 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 10 G C -1.940 172.952 174.900 -0.014 0.000 1.564 10 G CA -0.368 44.715 45.100 -0.027 0.000 0.828 10 G HN 0.045 nan 8.290 nan 0.000 0.571 11 A N 0.751 123.560 122.820 -0.018 0.000 2.456 11 A HA 0.737 5.057 4.320 -0.000 0.000 0.288 11 A C -0.944 176.630 177.584 -0.017 0.000 1.042 11 A CA -0.463 51.565 52.037 -0.015 0.000 0.738 11 A CB 0.881 19.866 19.000 -0.025 0.000 1.266 11 A HN 0.853 nan 8.150 nan 0.000 0.407 12 I N 2.768 123.333 120.570 -0.008 0.000 2.339 12 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 12 I C -0.330 175.785 176.117 -0.005 0.000 0.994 12 I CA -0.446 60.850 61.300 -0.006 0.000 1.191 12 I CB 1.578 39.578 38.000 -0.001 0.000 1.343 12 I HN 0.641 nan 8.210 nan 0.000 0.458 13 L N 6.245 127.464 121.223 -0.007 0.000 2.265 13 L HA 0.448 4.787 4.340 -0.000 0.000 0.288 13 L C -0.375 176.498 176.870 0.005 0.000 1.058 13 L CA 0.299 55.134 54.840 -0.007 0.000 0.809 13 L CB 0.843 42.894 42.059 -0.014 0.000 1.179 13 L HN 0.584 nan 8.230 nan 0.000 0.429 14 S N 3.676 119.382 115.700 0.010 0.000 2.557 14 S HA 0.621 5.091 4.470 -0.000 0.000 0.291 14 S C -0.685 173.943 174.600 0.047 0.000 1.116 14 S CA -0.672 57.546 58.200 0.030 0.000 0.992 14 S CB 1.919 65.142 63.200 0.038 0.000 1.028 14 S HN 0.487 nan 8.310 nan 0.000 0.484 15 V N 1.267 121.219 119.914 0.063 0.000 2.994 15 V HA 0.665 4.784 4.120 -0.000 0.000 0.318 15 V C 0.371 176.536 176.094 0.119 0.000 1.085 15 V CA -1.221 61.141 62.300 0.103 0.000 0.998 15 V CB 1.052 32.925 31.823 0.083 0.000 1.063 15 V HN 0.794 nan 8.190 nan 0.000 0.447 28 E N 1.803 122.027 120.200 0.041 0.000 2.176 28 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 28 E C -1.033 175.585 176.600 0.030 0.000 0.893 28 E CA -0.725 55.694 56.400 0.032 0.000 0.761 28 E CB 1.646 31.364 29.700 0.031 0.000 1.133 28 E HN 0.437 nan 8.360 nan 0.000 0.409 29 I N 6.810 127.394 120.570 0.023 0.000 2.494 29 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 29 I C 1.230 177.357 176.117 0.017 0.000 1.106 29 I CA 0.532 61.843 61.300 0.018 0.000 1.369 29 I CB 0.263 38.270 38.000 0.012 0.000 1.410 29 I HN 0.668 nan 8.210 nan 0.000 0.523 30 I N 1.886 122.466 120.570 0.017 0.000 4.035 30 I HA 0.290 4.460 4.170 -0.000 0.000 0.321 30 I C 0.300 176.424 176.117 0.013 0.000 1.289 30 I CA 0.314 61.625 61.300 0.019 0.000 1.236 30 I CB 0.568 38.584 38.000 0.027 0.000 1.076 30 I HN 0.346 nan 8.210 nan 0.000 0.418 31 S N 0.812 116.516 115.700 0.006 0.000 2.536 31 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 31 S C -1.025 173.570 174.600 -0.008 0.000 1.134 31 S CA -0.625 57.574 58.200 -0.001 0.000 0.897 31 S CB 2.108 65.306 63.200 -0.004 0.000 1.094 31 S HN 0.274 nan 8.310 nan 0.000 0.473 32 E N 1.955 122.148 120.200 -0.012 0.000 2.278 32 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 32 E C -1.151 175.436 176.600 -0.020 0.000 0.890 32 E CA -0.554 55.837 56.400 -0.015 0.000 0.770 32 E CB 2.129 31.822 29.700 -0.012 0.000 1.212 32 E HN 0.679 nan 8.360 nan 0.000 0.415 33 I N -0.370 120.185 120.570 -0.026 0.000 2.689 33 I HA 0.555 4.725 4.170 -0.000 0.000 0.299 33 I C 0.040 176.133 176.117 -0.041 0.000 1.059 33 I CA -0.853 60.430 61.300 -0.029 0.000 1.055 33 I CB 1.730 39.715 38.000 -0.025 0.000 1.243 33 I HN 0.193 nan 8.210 nan 0.000 0.425 34 K N 2.888 123.253 120.400 -0.059 0.000 3.551 34 K HA 0.303 4.623 4.320 -0.000 0.000 0.224 34 K C -0.030 176.477 176.600 -0.155 0.000 1.133 34 K CA -0.438 55.792 56.287 -0.095 0.000 1.644 34 K CB -0.316 32.122 32.500 -0.103 0.000 2.278 34 K HN 0.648 nan 8.250 nan 0.000 0.616 35 N N 0.866 119.373 118.700 -0.321 0.000 2.492 35 N HA 0.154 4.894 4.740 -0.000 0.000 0.262 35 N C 0.470 175.660 175.510 -0.533 0.000 1.202 35 N CA 0.796 53.505 53.050 -0.567 0.000 0.926 35 N CB 0.947 38.709 38.487 -1.208 0.000 1.078 35 N HN 0.643 nan 8.380 nan 0.000 0.454 36 G N 1.215 109.965 108.800 -0.084 0.000 2.480 36 G HA2 0.102 4.062 3.960 -0.000 0.000 0.109 36 G HA3 0.102 4.062 3.960 -0.000 0.000 0.109 36 G C -1.771 173.361 174.900 0.386 0.000 1.172 36 G CA -0.718 44.545 45.100 0.271 0.000 1.091 36 G HN 0.390 nan 8.290 nan 0.000 0.464 37 L N 0.696 122.055 121.223 0.226 0.000 2.436 37 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 37 L C -0.751 176.118 176.870 -0.002 0.000 0.974 37 L CA -0.707 54.214 54.840 0.134 0.000 0.826 37 L CB 2.367 44.521 42.059 0.160 0.000 1.291 37 L HN 0.597 nan 8.230 nan 0.000 0.406 38 I N 2.221 122.757 120.570 -0.057 0.000 2.336 38 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 38 I C -0.830 175.113 176.117 -0.290 0.000 0.991 38 I CA -0.130 61.036 61.300 -0.224 0.000 1.227 38 I CB 0.853 38.691 38.000 -0.271 0.000 1.366 38 I HN 0.639 nan 8.210 nan 0.000 0.466 39 C N 7.580 126.657 119.300 -0.372 0.000 2.321 39 C HA 0.414 4.873 4.460 -0.000 0.000 0.323 39 C C -0.369 174.435 174.990 -0.310 0.000 1.191 39 C CA -0.749 58.131 59.018 -0.230 0.000 1.455 39 C CB -0.483 27.192 27.740 -0.108 0.000 2.083 39 C HN 0.514 nan 8.230 nan 0.000 0.442 40 F N 3.776 123.737 119.950 0.018 0.000 2.404 40 F HA 0.395 4.921 4.527 -0.000 0.000 0.359 40 F C 0.255 176.077 175.800 0.037 0.000 1.134 40 F CA -0.491 57.512 58.000 0.005 0.000 1.160 40 F CB 0.394 39.378 39.000 -0.026 0.000 1.186 40 F HN 0.349 nan 8.300 nan 0.000 0.526 41 L N 4.326 125.665 121.223 0.194 0.000 2.276 41 L HA 0.665 5.004 4.340 -0.000 0.000 0.286 41 L C 0.073 177.087 176.870 0.240 0.000 1.024 41 L CA -0.437 54.535 54.840 0.221 0.000 0.826 41 L CB 0.790 43.015 42.059 0.277 0.000 1.211 41 L HN 0.537 nan 8.230 nan 0.000 0.422 42 G N 6.216 115.160 108.800 0.240 0.000 2.319 42 G HA2 0.552 4.512 3.960 -0.000 0.000 0.308 42 G HA3 0.552 4.512 3.960 -0.000 0.000 0.308 42 G C -0.611 174.677 174.900 0.647 0.000 1.117 42 G CA -0.431 44.899 45.100 0.384 0.000 0.903 42 G HN 0.605 nan 8.290 nan 0.000 0.436 43 I N 2.673 123.621 120.570 0.630 0.000 2.336 43 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 43 I C 0.404 176.599 176.117 0.131 0.000 0.991 43 I CA -0.836 60.739 61.300 0.457 0.000 1.227 43 I CB 1.281 39.552 38.000 0.452 0.000 1.366 43 I HN 0.443 nan 8.210 nan 0.000 0.466 44 H N 5.795 124.819 119.070 -0.077 0.000 2.505 44 H HA 0.220 4.775 4.556 -0.000 0.000 0.355 44 H C 0.657 175.845 175.328 -0.233 0.000 1.179 44 H CA -0.048 55.740 56.048 -0.434 0.000 1.343 44 H CB 1.618 31.189 29.762 -0.318 0.000 1.501 44 H HN 0.580 nan 8.280 nan 0.000 0.569 45 K N 1.365 121.600 120.400 -0.275 0.000 1.987 45 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 45 K C 1.228 177.913 176.600 0.142 0.000 1.051 45 K CA 1.905 58.163 56.287 -0.048 0.000 0.942 45 K CB 0.029 32.469 32.500 -0.098 0.000 0.722 45 K HN 0.538 nan 8.250 nan 0.000 0.444 46 N N 1.623 120.563 118.700 0.400 0.000 2.627 46 N HA -0.069 4.670 4.740 -0.000 0.000 0.196 46 N C -0.768 174.810 175.510 0.113 0.000 1.268 46 N CA 0.536 53.699 53.050 0.188 0.000 0.904 46 N CB -0.264 38.307 38.487 0.141 0.000 1.016 46 N HN 0.207 nan 8.380 nan 0.000 0.448 47 D N 0.782 121.249 120.400 0.112 0.000 2.358 47 D HA 0.021 4.661 4.640 -0.000 0.000 0.258 47 D C 0.898 177.186 176.300 -0.020 0.000 1.223 47 D CA 0.205 54.249 54.000 0.073 0.000 0.886 47 D CB 0.730 41.549 40.800 0.031 0.000 1.120 47 D HN 0.234 nan 8.370 nan 0.000 0.482 48 T N -0.460 114.164 114.554 0.116 0.000 2.814 48 T HA 0.077 4.427 4.350 -0.000 0.000 0.284 48 T C 1.168 176.145 174.700 0.461 0.000 0.998 48 T CA -0.857 61.370 62.100 0.211 0.000 0.935 48 T CB 0.767 69.724 68.868 0.148 0.000 1.167 48 T HN 0.549 nan 8.240 nan 0.000 0.545 49 W N 0.294 121.771 121.300 0.294 0.000 2.699 49 W HA 0.006 4.665 4.660 -0.000 0.000 0.249 49 W C 1.224 177.846 176.519 0.171 0.000 1.280 49 W CA 0.459 57.970 57.345 0.277 0.000 1.345 49 W CB 0.067 29.628 29.460 0.168 0.000 1.128 49 W HN 0.731 nan 8.180 nan 0.000 0.642 50 E N 0.302 120.580 120.200 0.131 0.000 2.216 50 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 50 E C 1.470 178.064 176.600 -0.010 0.000 0.988 50 E CA 1.012 57.419 56.400 0.012 0.000 0.834 50 E CB -0.276 29.455 29.700 0.051 0.000 0.772 50 E HN 0.424 nan 8.360 nan 0.000 0.479 51 D N 0.564 121.001 120.400 0.062 0.000 2.194 51 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 51 D C 1.813 178.165 176.300 0.087 0.000 0.964 51 D CA 0.820 54.888 54.000 0.113 0.000 0.846 51 D CB 0.203 41.123 40.800 0.200 0.000 0.962 51 D HN 0.073 nan 8.370 nan 0.000 0.490 52 A N 1.222 124.019 122.820 -0.039 0.000 1.873 52 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 52 A C 2.363 179.658 177.584 -0.481 0.000 1.186 52 A CA 0.735 52.595 52.037 -0.294 0.000 0.616 52 A CB -0.778 17.797 19.000 -0.709 0.000 0.823 52 A HN 0.136 nan 8.150 nan 0.000 0.442 53 L N -2.134 118.708 121.223 -0.635 0.000 2.083 53 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 53 L C 2.571 179.284 176.870 -0.262 0.000 1.083 53 L CA 1.680 56.217 54.840 -0.504 0.000 0.752 53 L CB -0.570 41.240 42.059 -0.414 0.000 0.899 53 L HN 0.584 nan 8.230 nan 0.000 0.433 54 Y N 0.453 120.613 120.300 -0.233 0.000 2.145 54 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 54 Y C 2.460 178.283 175.900 -0.128 0.000 1.145 54 Y CA 1.449 59.465 58.100 -0.141 0.000 1.148 54 Y CB 0.080 38.489 38.460 -0.084 0.000 0.981 54 Y HN -0.023 nan 8.280 nan 0.000 0.507 55 I N 0.239 120.779 120.570 -0.050 0.000 2.113 55 I HA -0.321 3.848 4.170 -0.000 0.000 0.238 55 I C 2.441 178.448 176.117 -0.183 0.000 1.070 55 I CA 1.624 62.887 61.300 -0.063 0.000 1.332 55 I CB -1.424 36.612 38.000 0.060 0.000 1.044 55 I HN 0.282 nan 8.210 nan 0.000 0.402 56 I N 0.300 120.645 120.570 -0.374 0.000 2.151 56 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 56 I C 2.865 178.701 176.117 -0.468 0.000 1.080 56 I CA 1.580 62.413 61.300 -0.779 0.000 1.339 56 I CB -0.535 36.859 38.000 -1.008 0.000 1.039 56 I HN 0.218 nan 8.210 nan 0.000 0.409 57 R N 1.003 121.279 120.500 -0.373 0.000 2.080 57 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 57 R C 2.385 178.534 176.300 -0.251 0.000 1.137 57 R CA 1.477 57.404 56.100 -0.288 0.000 0.943 57 R CB -0.023 30.108 30.300 -0.283 0.000 0.846 57 R HN 0.199 nan 8.270 nan 0.000 0.431 58 K N 0.074 120.280 120.400 -0.324 0.000 2.097 58 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 58 K C 2.200 178.738 176.600 -0.103 0.000 1.050 58 K CA 1.285 57.417 56.287 -0.260 0.000 0.938 58 K CB -0.443 31.831 32.500 -0.375 0.000 0.718 58 K HN 0.337 nan 8.250 nan 0.000 0.442 59 C N 1.092 120.372 119.300 -0.034 0.000 2.432 59 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 59 C C 2.792 177.835 174.990 0.088 0.000 1.249 59 C CA 0.546 59.621 59.018 0.095 0.000 1.725 59 C CB -1.014 26.899 27.740 0.289 0.000 2.028 59 C HN 0.379 nan 8.230 nan 0.000 0.477 60 L N 0.814 122.057 121.223 0.035 0.000 2.201 60 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 60 L C 1.975 178.806 176.870 -0.065 0.000 1.105 60 L CA 1.308 56.121 54.840 -0.044 0.000 0.775 60 L CB -0.514 41.484 42.059 -0.101 0.000 0.913 60 L HN 0.518 nan 8.230 nan 0.000 0.440 61 N N -0.830 117.840 118.700 -0.050 0.000 2.181 61 N HA 0.193 4.933 4.740 -0.000 0.000 0.207 61 N C 0.356 175.868 175.510 0.003 0.000 1.182 61 N CA -0.069 52.958 53.050 -0.039 0.000 0.893 61 N CB 0.949 39.395 38.487 -0.069 0.000 1.032 61 N HN 0.190 nan 8.380 nan 0.000 0.513 62 L N 2.247 123.481 121.223 0.018 0.000 2.534 62 L HA 0.071 4.411 4.340 -0.000 0.000 0.271 62 L C 0.592 177.537 176.870 0.125 0.000 1.178 62 L CA 0.285 55.151 54.840 0.044 0.000 0.907 62 L CB 0.289 42.361 42.059 0.021 0.000 1.164 62 L HN -0.190 nan 8.230 nan 0.000 0.482 63 R N 4.931 125.514 120.500 0.138 0.000 2.612 63 R HA 0.167 4.507 4.340 -0.000 0.000 0.273 63 R C 0.564 177.046 176.300 0.303 0.000 1.376 63 R CA -0.037 56.192 56.100 0.214 0.000 1.171 63 R CB 0.205 30.609 30.300 0.175 0.000 1.151 63 R HN 0.640 nan 8.270 nan 0.000 0.560 64 L N 0.910 122.286 121.223 0.254 0.000 2.664 64 L HA 0.263 4.603 4.340 -0.000 0.000 0.233 64 L C 0.252 176.934 176.870 -0.314 0.000 1.113 64 L CA -0.130 54.727 54.840 0.029 0.000 0.896 64 L CB 0.262 42.121 42.059 -0.334 0.000 1.163 64 L HN 0.431 nan 8.230 nan 0.000 0.497 65 W N 0.749 122.054 121.300 0.007 0.000 2.627 65 W HA 0.337 4.997 4.660 -0.000 0.000 0.339 65 W C -0.434 176.000 176.519 -0.142 0.000 1.058 65 W CA -0.862 56.433 57.345 -0.082 0.000 1.223 65 W CB 1.371 30.829 29.460 -0.003 0.000 1.389 65 W HN -0.088 nan 8.180 nan 0.000 0.541 66 N N 2.734 121.438 118.700 0.006 0.000 2.458 66 N HA 0.042 4.782 4.740 -0.000 0.000 0.270 66 N C -0.263 175.260 175.510 0.022 0.000 1.102 66 N CA -0.004 53.011 53.050 -0.059 0.000 0.967 66 N CB 0.739 39.140 38.487 -0.143 0.000 1.078 66 N HN 0.262 nan 8.380 nan 0.000 0.471 67 N N 2.293 121.002 118.700 0.016 0.000 2.419 67 N HA 0.066 4.806 4.740 -0.000 0.000 0.277 67 N C -0.096 175.414 175.510 0.000 0.000 1.006 67 N CA -0.207 52.849 53.050 0.010 0.000 0.923 67 N CB 0.959 39.450 38.487 0.008 0.000 1.140 67 N HN 0.389 nan 8.380 nan 0.000 0.488 68 D N 2.839 123.237 120.400 -0.002 0.000 4.315 68 D HA -0.352 4.288 4.640 -0.000 0.000 0.333 68 D C 0.681 176.978 176.300 -0.005 0.000 0.542 68 D CA 2.095 56.093 54.000 -0.003 0.000 1.002 68 D CB -0.578 40.220 40.800 -0.003 0.000 0.440 68 D HN 0.630 nan 8.370 nan 0.000 0.310 69 N N 1.307 120.005 118.700 -0.002 0.000 2.290 69 N HA 0.031 4.770 4.740 -0.000 0.000 0.179 69 N C 0.098 175.608 175.510 -0.001 0.000 1.016 69 N CA 0.808 53.857 53.050 -0.001 0.000 0.871 69 N CB 0.201 38.691 38.487 0.004 0.000 0.987 69 N HN 0.299 nan 8.380 nan 0.000 0.431 70 K N 0.702 121.104 120.400 0.004 0.000 2.218 70 K HA 0.204 4.524 4.320 -0.000 0.000 0.276 70 K C -0.002 176.591 176.600 -0.011 0.000 1.022 70 K CA -0.148 56.148 56.287 0.014 0.000 0.946 70 K CB 0.916 33.434 32.500 0.030 0.000 1.000 70 K HN 0.113 nan 8.250 nan 0.000 0.468 71 T N -1.632 112.918 114.554 -0.007 0.000 2.902 71 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 71 T C -0.426 174.288 174.700 0.024 0.000 1.009 71 T CA -0.829 61.198 62.100 -0.122 0.000 1.051 71 T CB 0.118 68.900 68.868 -0.144 0.000 0.999 71 T HN 0.783 nan 8.240 nan 0.000 0.474 72 W N 1.007 122.323 121.300 0.026 0.000 6.199 72 W HA -0.140 4.520 4.660 -0.000 0.000 0.416 72 W C 0.307 176.848 176.519 0.037 0.000 1.636 72 W CA 0.688 58.045 57.345 0.019 0.000 1.040 72 W CB -1.792 27.667 29.460 -0.002 0.000 2.854 72 W HN 0.965 nan 8.180 nan 0.000 1.467 73 D N -0.299 120.208 120.400 0.179 0.000 2.461 73 D HA 0.047 4.687 4.640 -0.000 0.000 0.266 73 D C 0.776 177.148 176.300 0.119 0.000 1.085 73 D CA 0.840 54.917 54.000 0.129 0.000 0.887 73 D CB 0.434 41.280 40.800 0.076 0.000 1.309 73 D HN -0.226 nan 8.370 nan 0.000 0.498 74 K N 1.128 121.623 120.400 0.157 0.000 2.259 74 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 74 K C -0.377 176.377 176.600 0.255 0.000 0.936 74 K CA -0.723 55.643 56.287 0.132 0.000 0.810 74 K CB 1.572 34.102 32.500 0.050 0.000 1.143 74 K HN 0.207 nan 8.250 nan 0.000 0.427 75 N N -0.985 117.801 118.700 0.144 0.000 2.502 75 N HA 0.145 4.885 4.740 -0.000 0.000 0.280 75 N C 0.873 176.404 175.510 0.037 0.000 1.223 75 N CA -0.788 52.385 53.050 0.204 0.000 0.966 75 N CB 0.266 38.806 38.487 0.088 0.000 1.203 75 N HN 0.095 nan 8.380 nan 0.000 0.565 76 V N 0.148 120.132 119.914 0.117 0.000 2.324 76 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 76 V C 1.927 177.837 176.094 -0.307 0.000 1.060 76 V CA 1.992 64.227 62.300 -0.110 0.000 1.042 76 V CB -0.718 31.174 31.823 0.116 0.000 0.650 76 V HN 0.711 nan 8.190 nan 0.000 0.450 77 K N -0.747 119.426 120.400 -0.378 0.000 2.025 77 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 77 K C 1.935 178.433 176.600 -0.170 0.000 1.049 77 K CA 1.624 57.688 56.287 -0.373 0.000 0.933 77 K CB -0.450 31.815 32.500 -0.392 0.000 0.714 77 K HN 0.438 nan 8.250 nan 0.000 0.438 78 D N 1.169 121.460 120.400 -0.182 0.000 2.157 78 D HA -0.187 4.453 4.640 -0.000 0.000 0.191 78 D C 1.607 177.749 176.300 -0.264 0.000 1.004 78 D CA 1.265 55.164 54.000 -0.167 0.000 0.854 78 D CB -0.075 40.648 40.800 -0.129 0.000 0.936 78 D HN 0.167 nan 8.370 nan 0.000 0.446 79 L N -0.006 120.924 121.223 -0.488 0.000 2.592 79 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 79 L C 0.210 176.676 176.870 -0.674 0.000 1.127 79 L CA -0.073 54.295 54.840 -0.786 0.000 0.884 79 L CB -0.135 40.983 42.059 -1.570 0.000 1.065 79 L HN 0.010 nan 8.230 nan 0.000 0.457 80 N N -0.095 118.421 118.700 -0.307 0.000 2.740 80 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 80 N C -0.529 175.044 175.510 0.106 0.000 1.062 80 N CA 0.823 53.858 53.050 -0.024 0.000 0.704 80 N CB -0.872 37.603 38.487 -0.020 0.000 0.968 80 N HN 0.218 nan 8.380 nan 0.000 0.547 81 Y N 0.824 121.102 120.300 -0.037 0.000 2.418 81 Y HA 0.414 4.964 4.550 -0.000 0.000 0.327 81 Y C 1.309 177.278 175.900 0.114 0.000 1.309 81 Y CA -0.824 57.239 58.100 -0.062 0.000 1.423 81 Y CB 0.643 38.937 38.460 -0.276 0.000 1.423 81 Y HN 0.029 nan 8.280 nan 0.000 0.532 82 E N 0.292 120.640 120.200 0.246 0.000 2.235 82 E HA 0.636 4.986 4.350 -0.000 0.000 0.265 82 E C -1.645 175.043 176.600 0.146 0.000 0.940 82 E CA -0.855 55.660 56.400 0.192 0.000 0.819 82 E CB 1.771 31.518 29.700 0.078 0.000 1.206 82 E HN 0.207 nan 8.360 nan 0.000 0.409 83 L N 1.699 122.982 121.223 0.099 0.000 2.346 83 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 83 L C -1.296 175.517 176.870 -0.095 0.000 1.006 83 L CA -0.752 54.085 54.840 -0.006 0.000 0.817 83 L CB 1.324 43.338 42.059 -0.075 0.000 1.272 83 L HN 0.354 nan 8.230 nan 0.000 0.421 84 L N 5.115 126.265 121.223 -0.123 0.000 2.298 84 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 84 L C -0.861 175.876 176.870 -0.222 0.000 1.013 84 L CA -0.329 54.420 54.840 -0.152 0.000 0.824 84 L CB 0.881 42.864 42.059 -0.127 0.000 1.221 84 L HN 0.297 nan 8.230 nan 0.000 0.418 85 I N 6.645 127.094 120.570 -0.202 0.000 2.339 85 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 85 I C -0.294 175.818 176.117 -0.007 0.000 0.994 85 I CA -0.606 60.594 61.300 -0.167 0.000 1.191 85 I CB 1.412 39.261 38.000 -0.251 0.000 1.343 85 I HN 0.210 nan 8.210 nan 0.000 0.458 86 V N 4.484 124.361 119.914 -0.062 0.000 2.588 86 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 86 V C 0.367 176.462 176.094 0.001 0.000 1.042 86 V CA -0.745 61.528 62.300 -0.046 0.000 0.877 86 V CB 2.001 33.724 31.823 -0.167 0.000 0.996 86 V HN 0.838 nan 8.190 nan 0.000 0.425 87 S N 3.279 118.897 115.700 -0.138 0.000 2.528 87 S HA 0.365 4.834 4.470 -0.000 0.000 0.277 87 S C -0.291 174.205 174.600 -0.173 0.000 1.297 87 S CA -0.107 57.950 58.200 -0.238 0.000 1.052 87 S CB 0.588 63.277 63.200 -0.852 0.000 0.917 87 S HN 0.763 nan 8.310 nan 0.000 0.492 88 Q N 4.458 124.230 119.800 -0.047 0.000 3.090 88 Q HA 0.319 4.659 4.340 -0.000 0.000 0.241 88 Q C -0.114 175.833 176.000 -0.088 0.000 0.958 88 Q CA -0.482 55.250 55.803 -0.117 0.000 0.715 88 Q CB 0.015 28.762 28.738 0.016 0.000 1.298 88 Q HN 0.807 nan 8.270 nan 0.000 0.468 89 F N -0.266 119.615 119.950 -0.114 0.000 2.699 89 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 89 F C 1.388 177.205 175.800 0.027 0.000 1.154 89 F CA 0.782 58.770 58.000 -0.020 0.000 1.457 89 F CB -0.435 38.444 39.000 -0.201 0.000 1.106 89 F HN 0.353 nan 8.300 nan 0.000 0.585 90 T N -1.829 112.445 114.554 -0.467 0.000 3.118 90 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 90 T C 1.539 176.265 174.700 0.043 0.000 1.139 90 T CA 0.553 62.572 62.100 -0.135 0.000 1.085 90 T CB -0.681 67.995 68.868 -0.320 0.000 0.934 90 T HN 0.505 nan 8.240 nan 0.000 0.518 91 L N -0.699 120.481 121.223 -0.071 0.000 2.465 91 L HA 0.285 4.625 4.340 -0.000 0.000 0.224 91 L C 0.369 177.046 176.870 -0.321 0.000 1.145 91 L CA 0.336 55.033 54.840 -0.239 0.000 0.834 91 L CB -0.326 41.519 42.059 -0.357 0.000 0.944 91 L HN 0.229 nan 8.230 nan 0.000 0.451 102 D N 1.214 121.228 120.400 -0.643 0.000 2.505 102 D HA 0.624 5.264 4.640 -0.000 0.000 0.249 102 D C -0.899 175.037 176.300 -0.607 0.000 1.082 102 D CA -0.445 53.187 54.000 -0.613 0.000 0.839 102 D CB 0.860 41.560 40.800 -0.167 0.000 1.317 102 D HN 0.133 nan 8.370 nan 0.000 0.497 103 F N 2.204 122.195 119.950 0.068 0.000 2.623 103 F HA 0.285 4.812 4.527 -0.000 0.000 0.361 103 F C 1.335 177.103 175.800 -0.054 0.000 1.469 103 F CA -0.619 57.434 58.000 0.088 0.000 1.126 103 F CB 0.182 39.304 39.000 0.203 0.000 1.221 103 F HN 0.465 nan 8.300 nan 0.000 0.536 104 H N 0.162 119.271 119.070 0.065 0.000 2.462 104 H HA 0.143 4.699 4.556 -0.000 0.000 0.292 104 H C 1.890 177.166 175.328 -0.087 0.000 1.049 104 H CA 1.459 57.506 56.048 -0.001 0.000 1.334 104 H CB 0.479 30.231 29.762 -0.016 0.000 1.404 104 H HN 0.429 nan 8.280 nan 0.000 0.544 105 L N 0.328 121.520 121.223 -0.051 0.000 2.554 105 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 105 L C 1.138 177.558 176.870 -0.750 0.000 1.137 105 L CA -0.189 54.390 54.840 -0.436 0.000 0.863 105 L CB 0.098 41.861 42.059 -0.494 0.000 0.985 105 L HN 0.038 nan 8.230 nan 0.000 0.451 106 A N 0.653 123.235 122.820 -0.396 0.000 2.328 106 A HA 0.229 4.549 4.320 -0.000 0.000 0.284 106 A C 0.178 177.657 177.584 -0.175 0.000 1.160 106 A CA -0.336 51.508 52.037 -0.322 0.000 0.818 106 A CB 0.257 19.280 19.000 0.039 0.000 1.087 106 A HN 0.085 nan 8.150 nan 0.000 0.504 107 K N 2.144 122.455 120.400 -0.147 0.000 2.448 107 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 107 K C -0.003 176.581 176.600 -0.027 0.000 1.009 107 K CA 0.251 56.494 56.287 -0.074 0.000 0.995 107 K CB 0.285 32.750 32.500 -0.059 0.000 0.917 107 K HN 0.807 nan 8.250 nan 0.000 0.481 108 E N 4.243 124.422 120.200 -0.035 0.000 2.608 108 E HA -0.110 4.240 4.350 -0.000 0.000 0.259 108 E C -1.806 174.790 176.600 -0.007 0.000 0.951 108 E CA -1.090 55.289 56.400 -0.035 0.000 0.945 108 E CB 0.398 30.079 29.700 -0.032 0.000 0.916 108 E HN 0.364 nan 8.360 nan 0.000 0.477 109 P HA -0.143 nan 4.420 nan 0.000 0.229 109 P C 0.255 177.514 177.300 -0.069 0.000 1.150 109 P CA 0.951 64.108 63.100 0.095 0.000 0.765 109 P CB 0.266 32.021 31.700 0.093 0.000 0.783 110 N N -0.212 118.450 118.700 -0.063 0.000 2.258 110 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 110 N C 1.516 176.985 175.510 -0.069 0.000 1.029 110 N CA 1.057 54.057 53.050 -0.084 0.000 0.857 110 N CB -0.420 38.040 38.487 -0.046 0.000 1.008 110 N HN 0.285 nan 8.380 nan 0.000 0.433 111 E N 1.358 121.542 120.200 -0.026 0.000 2.150 111 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 111 E C 1.841 178.476 176.600 0.059 0.000 0.985 111 E CA 0.986 57.392 56.400 0.010 0.000 0.814 111 E CB -0.053 29.646 29.700 -0.002 0.000 0.752 111 E HN 0.309 nan 8.360 nan 0.000 0.466 112 A N 1.208 124.057 122.820 0.048 0.000 1.929 112 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 112 A C 2.149 179.725 177.584 -0.012 0.000 1.176 112 A CA 0.710 52.851 52.037 0.172 0.000 0.628 112 A CB -0.419 18.766 19.000 0.309 0.000 0.816 112 A HN 0.239 nan 8.150 nan 0.000 0.444 113 L N -0.359 120.586 121.223 -0.463 0.000 2.017 113 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 113 L C 2.173 178.942 176.870 -0.168 0.000 1.073 113 L CA 2.153 56.526 54.840 -0.779 0.000 0.745 113 L CB -0.493 41.153 42.059 -0.689 0.000 0.894 113 L HN 0.386 nan 8.230 nan 0.000 0.432 114 I N -1.397 119.156 120.570 -0.029 0.000 2.252 114 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 114 I C 2.234 178.460 176.117 0.182 0.000 1.102 114 I CA 1.339 62.680 61.300 0.068 0.000 1.385 114 I CB -0.456 37.578 38.000 0.056 0.000 1.064 114 I HN 0.327 nan 8.210 nan 0.000 0.414 115 F N 0.025 120.041 119.950 0.110 0.000 2.171 115 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 115 F C 2.336 178.316 175.800 0.300 0.000 1.090 115 F CA 1.976 60.107 58.000 0.217 0.000 1.293 115 F CB -0.717 38.419 39.000 0.226 0.000 1.013 115 F HN 0.299 nan 8.300 nan 0.000 0.486 116 Y N 1.113 121.561 120.300 0.246 0.000 2.242 116 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 116 Y C 2.163 178.150 175.900 0.145 0.000 1.137 116 Y CA 1.970 60.210 58.100 0.233 0.000 1.181 116 Y CB -0.691 38.002 38.460 0.388 0.000 0.989 116 Y HN 0.022 nan 8.280 nan 0.000 0.527 117 N N 0.583 119.337 118.700 0.090 0.000 2.188 117 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 117 N C 1.574 177.072 175.510 -0.020 0.000 1.018 117 N CA 1.522 54.566 53.050 -0.009 0.000 0.858 117 N CB -0.279 38.240 38.487 0.053 0.000 0.989 117 N HN 0.415 nan 8.380 nan 0.000 0.426 118 K N 0.767 121.176 120.400 0.015 0.000 2.147 118 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 118 K C 2.036 178.753 176.600 0.194 0.000 1.049 118 K CA 0.662 56.976 56.287 0.045 0.000 0.936 118 K CB -0.024 32.459 32.500 -0.029 0.000 0.722 118 K HN 0.138 nan 8.250 nan 0.000 0.446 119 I N 0.719 121.339 120.570 0.083 0.000 2.202 119 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 119 I C 1.884 178.088 176.117 0.145 0.000 1.091 119 I CA 0.772 62.095 61.300 0.038 0.000 1.368 119 I CB -0.165 37.812 38.000 -0.040 0.000 1.058 119 I HN 0.092 nan 8.210 nan 0.000 0.410 120 I N 0.708 121.269 120.570 -0.014 0.000 2.226 120 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 120 I C 2.079 178.250 176.117 0.089 0.000 1.100 120 I CA 1.716 63.007 61.300 -0.015 0.000 1.374 120 I CB -1.355 36.512 38.000 -0.221 0.000 1.057 120 I HN 0.269 nan 8.210 nan 0.000 0.413 121 D N 0.244 120.681 120.400 0.061 0.000 2.149 121 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 121 D C 2.117 178.476 176.300 0.098 0.000 0.972 121 D CA 0.824 54.863 54.000 0.065 0.000 0.835 121 D CB -0.065 40.755 40.800 0.033 0.000 0.966 121 D HN 0.279 nan 8.370 nan 0.000 0.476 122 E N -0.034 120.245 120.200 0.131 0.000 2.106 122 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 122 E C 1.745 178.375 176.600 0.050 0.000 0.984 122 E CA 0.582 57.050 56.400 0.113 0.000 0.806 122 E CB -0.345 29.474 29.700 0.198 0.000 0.750 122 E HN 0.137 nan 8.360 nan 0.000 0.458 123 F N 0.995 120.959 119.950 0.023 0.000 2.069 123 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 123 F C 2.185 178.028 175.800 0.073 0.000 1.113 123 F CA 1.727 59.748 58.000 0.034 0.000 1.214 123 F CB -0.230 38.775 39.000 0.008 0.000 0.978 123 F HN -0.015 nan 8.300 nan 0.000 0.474 124 K N -0.007 120.539 120.400 0.243 0.000 2.032 124 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 124 K C 2.034 178.693 176.600 0.098 0.000 1.048 124 K CA 1.716 58.081 56.287 0.130 0.000 0.927 124 K CB -0.231 32.310 32.500 0.068 0.000 0.712 124 K HN 0.093 nan 8.250 nan 0.000 0.441 125 K N 0.811 121.263 120.400 0.087 0.000 2.044 125 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 125 K C 2.184 178.827 176.600 0.071 0.000 1.049 125 K CA 1.745 58.070 56.287 0.063 0.000 0.927 125 K CB 0.014 32.549 32.500 0.058 0.000 0.713 125 K HN 0.189 nan 8.250 nan 0.000 0.443 126 Q N -1.592 118.256 119.800 0.081 0.000 2.311 126 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 126 Q C 1.010 177.110 176.000 0.167 0.000 0.954 126 Q CA 0.925 56.773 55.803 0.073 0.000 0.885 126 Q CB 0.212 28.947 28.738 -0.005 0.000 0.963 126 Q HN 0.329 nan 8.270 nan 0.000 0.471 127 Y N -0.296 120.028 120.300 0.039 0.000 3.131 127 Y HA 0.339 4.889 4.550 -0.000 0.000 0.163 127 Y C -0.446 175.475 175.900 0.036 0.000 0.886 127 Y CA -0.130 57.998 58.100 0.047 0.000 1.800 127 Y CB 0.698 39.212 38.460 0.091 0.000 1.321 127 Y HN -0.111 nan 8.280 nan 0.000 0.387 128 N N 0.533 119.100 118.700 -0.221 0.000 2.521 128 N HA 0.107 4.847 4.740 -0.000 0.000 0.269 128 N C -0.680 174.712 175.510 -0.197 0.000 1.079 128 N CA 0.051 52.904 53.050 -0.327 0.000 0.980 128 N CB 1.335 39.438 38.487 -0.641 0.000 1.667 128 N HN 0.364 nan 8.380 nan 0.000 0.498 129 D N 1.131 121.468 120.400 -0.106 0.000 2.182 129 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 129 D C 0.137 176.394 176.300 -0.072 0.000 0.986 129 D CA 1.454 55.419 54.000 -0.058 0.000 0.847 129 D CB 0.354 41.131 40.800 -0.038 0.000 0.942 129 D HN 0.522 nan 8.370 nan 0.000 0.467 130 D N -1.017 119.318 120.400 -0.107 0.000 2.328 130 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 130 D C 1.112 177.353 176.300 -0.098 0.000 1.072 130 D CA 0.263 54.210 54.000 -0.088 0.000 0.850 130 D CB 0.386 41.138 40.800 -0.081 0.000 0.922 130 D HN 0.195 nan 8.370 nan 0.000 0.516 131 K N -0.053 120.263 120.400 -0.141 0.000 2.402 131 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 131 K C 0.100 176.703 176.600 0.004 0.000 1.056 131 K CA -0.136 56.091 56.287 -0.101 0.000 1.069 131 K CB 1.924 34.239 32.500 -0.307 0.000 0.888 131 K HN 0.049 nan 8.250 nan 0.000 0.546 132 I N 2.426 122.987 120.570 -0.016 0.000 2.307 132 I HA 0.260 4.429 4.170 -0.000 0.000 0.289 132 I C -0.126 175.962 176.117 -0.048 0.000 1.021 132 I CA -0.739 60.547 61.300 -0.023 0.000 1.224 132 I CB 0.894 38.896 38.000 0.002 0.000 1.376 132 I HN -0.285 nan 8.210 nan 0.000 0.470 133 K N 6.309 126.672 120.400 -0.061 0.000 2.156 133 K HA 0.752 5.072 4.320 -0.000 0.000 0.250 133 K C -0.347 176.220 176.600 -0.055 0.000 0.955 133 K CA -0.525 55.734 56.287 -0.046 0.000 0.855 133 K CB 2.346 34.825 32.500 -0.035 0.000 1.101 133 K HN 0.655 nan 8.250 nan 0.000 0.434 134 I N -2.474 118.092 120.570 -0.007 0.000 3.145 134 I HA 0.793 4.963 4.170 -0.000 0.000 0.313 134 I C 0.350 176.506 176.117 0.066 0.000 1.122 134 I CA -0.869 60.463 61.300 0.053 0.000 0.987 134 I CB 2.085 40.163 38.000 0.130 0.000 1.236 134 I HN 0.515 nan 8.210 nan 0.000 0.453 135 G N 1.228 110.091 108.800 0.106 0.000 2.975 135 G HA2 0.420 4.379 3.960 -0.000 0.000 0.159 135 G HA3 0.420 4.379 3.960 -0.000 0.000 0.159 135 G C -0.842 174.110 174.900 0.086 0.000 1.525 135 G CA -0.535 44.598 45.100 0.054 0.000 1.075 135 G HN 0.698 nan 8.290 nan 0.000 0.574 136 K N -0.151 120.278 120.400 0.048 0.000 2.705 136 K HA 0.248 4.568 4.320 -0.000 0.000 0.238 136 K C -1.255 175.380 176.600 0.058 0.000 0.996 136 K CA -0.670 55.664 56.287 0.079 0.000 1.007 136 K CB 0.940 33.481 32.500 0.068 0.000 1.206 136 K HN 0.277 nan 8.250 nan 0.000 0.488 137 F N 2.266 122.156 119.950 -0.099 0.000 2.537 137 F HA -0.105 4.422 4.527 -0.000 0.000 0.402 137 F C 1.473 177.235 175.800 -0.062 0.000 1.005 137 F CA 2.479 60.376 58.000 -0.172 0.000 1.203 137 F CB 0.485 39.352 39.000 -0.223 0.000 0.955 137 F HN 0.934 nan 8.300 nan 0.000 0.547 138 G N 3.575 112.299 108.800 -0.127 0.000 2.175 138 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 138 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 138 G C 0.099 175.042 174.900 0.072 0.000 0.979 138 G CA 0.274 45.391 45.100 0.029 0.000 0.663 138 G HN 0.712 nan 8.290 nan 0.000 0.533 139 N N -0.915 117.820 118.700 0.059 0.000 2.472 139 N HA 0.444 5.184 4.740 -0.000 0.000 0.289 139 N C -0.568 174.995 175.510 0.088 0.000 1.156 139 N CA -0.669 52.434 53.050 0.087 0.000 0.940 139 N CB 1.187 39.724 38.487 0.084 0.000 1.200 139 N HN 0.181 nan 8.380 nan 0.000 0.511 140 Y N 1.630 121.944 120.300 0.024 0.000 2.442 140 Y HA 0.188 4.738 4.550 -0.000 0.000 0.330 140 Y C -0.416 175.492 175.900 0.012 0.000 1.129 140 Y CA 0.268 58.377 58.100 0.015 0.000 1.365 140 Y CB 0.415 38.884 38.460 0.016 0.000 1.233 140 Y HN 0.370 nan 8.280 nan 0.000 0.529 141 M N 4.953 124.175 119.600 -0.630 0.000 2.644 141 M HA 0.289 4.769 4.480 -0.000 0.000 0.304 141 M C -1.316 174.675 176.300 -0.515 0.000 1.215 141 M CA -0.790 54.286 55.300 -0.373 0.000 0.871 141 M CB 2.248 34.725 32.600 -0.205 0.000 1.740 141 M HN 0.691 nan 8.290 nan 0.000 0.464 142 N N 1.657 120.263 118.700 -0.156 0.000 2.483 142 N HA 0.622 5.361 4.740 -0.000 0.000 0.267 142 N C -1.933 173.558 175.510 -0.032 0.000 0.998 142 N CA -0.389 52.623 53.050 -0.064 0.000 0.918 142 N CB 1.053 39.581 38.487 0.068 0.000 1.215 142 N HN 0.551 nan 8.380 nan 0.000 0.500 143 I N 1.642 122.195 120.570 -0.028 0.000 2.411 143 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 143 I C -0.672 175.456 176.117 0.017 0.000 1.012 143 I CA -0.811 60.489 61.300 -0.001 0.000 1.119 143 I CB 1.572 39.579 38.000 0.012 0.000 1.261 143 I HN 0.313 nan 8.210 nan 0.000 0.448 144 D N 6.658 127.066 120.400 0.014 0.000 2.316 144 D HA 0.295 4.934 4.640 -0.000 0.000 0.245 144 D C -0.582 175.728 176.300 0.017 0.000 1.171 144 D CA 0.029 54.038 54.000 0.016 0.000 0.856 144 D CB 2.621 43.428 40.800 0.013 0.000 1.090 144 D HN 0.138 nan 8.370 nan 0.000 0.476 145 V N 2.774 122.704 119.914 0.027 0.000 2.444 145 V HA 0.159 4.279 4.120 -0.000 0.000 0.294 145 V C 0.411 176.521 176.094 0.025 0.000 1.022 145 V CA -0.632 61.687 62.300 0.032 0.000 0.850 145 V CB 1.962 33.826 31.823 0.068 0.000 0.992 145 V HN 0.438 nan 8.190 nan 0.000 0.426 146 T N 4.823 119.387 114.554 0.016 0.000 3.162 146 T HA 0.205 4.555 4.350 -0.000 0.000 0.316 146 T C 0.392 175.103 174.700 0.018 0.000 1.182 146 T CA -0.270 61.838 62.100 0.013 0.000 1.015 146 T CB -0.685 68.186 68.868 0.004 0.000 1.089 146 T HN 0.543 nan 8.240 nan 0.000 0.646 147 N N 3.313 122.026 118.700 0.022 0.000 2.454 147 N HA 0.012 4.752 4.740 -0.000 0.000 0.260 147 N C -0.366 175.152 175.510 0.013 0.000 1.218 147 N CA 0.227 53.290 53.050 0.022 0.000 0.904 147 N CB 0.830 39.331 38.487 0.023 0.000 1.065 147 N HN 0.529 nan 8.380 nan 0.000 0.462 148 D N 1.336 121.740 120.400 0.008 0.000 2.464 148 D HA 0.454 5.094 4.640 -0.000 0.000 0.243 148 D C 0.812 177.096 176.300 -0.026 0.000 1.104 148 D CA -0.246 53.755 54.000 0.002 0.000 0.883 148 D CB 0.031 40.849 40.800 0.030 0.000 1.050 148 D HN 0.714 nan 8.370 nan 0.000 0.524 149 G N 4.095 112.884 108.800 -0.018 0.000 3.246 149 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.196 149 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.196 149 G C -1.784 173.115 174.900 -0.003 0.000 2.019 149 G CA -0.244 44.842 45.100 -0.023 0.000 1.385 149 G HN 0.582 nan 8.290 nan 0.000 0.484 150 P HA 0.687 nan 4.420 nan 0.000 0.274 150 P C -0.887 176.422 177.300 0.015 0.000 1.256 150 P CA -0.471 62.632 63.100 0.005 0.000 0.795 150 P CB 1.526 33.234 31.700 0.012 0.000 1.038 151 V N 0.241 120.160 119.914 0.009 0.000 2.525 151 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 151 V C -0.530 175.584 176.094 0.034 0.000 1.034 151 V CA -0.350 61.974 62.300 0.040 0.000 0.863 151 V CB 1.807 33.644 31.823 0.023 0.000 0.999 151 V HN 0.644 nan 8.190 nan 0.000 0.423 152 T N 6.279 120.860 114.554 0.046 0.000 2.881 152 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 152 T C -0.706 174.024 174.700 0.050 0.000 0.990 152 T CA -0.345 61.785 62.100 0.051 0.000 0.976 152 T CB 1.240 70.132 68.868 0.040 0.000 0.970 152 T HN 0.308 nan 8.240 nan 0.000 0.438 153 I N 3.338 123.948 120.570 0.067 0.000 2.465 153 I HA 0.415 4.584 4.170 -0.000 0.000 0.291 153 I C -0.993 175.204 176.117 0.133 0.000 1.014 153 I CA -1.090 60.248 61.300 0.063 0.000 1.093 153 I CB 1.853 39.864 38.000 0.019 0.000 1.267 153 I HN 0.671 nan 8.210 nan 0.000 0.431 154 Y N 6.891 127.190 120.300 -0.002 0.000 2.364 154 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 154 Y C -0.954 174.961 175.900 0.025 0.000 0.975 154 Y CA -0.830 57.275 58.100 0.008 0.000 1.089 154 Y CB 1.523 39.977 38.460 -0.011 0.000 1.192 154 Y HN 0.417 nan 8.280 nan 0.000 0.454 155 I N 5.759 125.958 120.570 -0.619 0.000 2.499 155 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 155 I C -1.354 174.338 176.117 -0.708 0.000 1.048 155 I CA -0.784 60.231 61.300 -0.476 0.000 1.062 155 I CB 1.841 39.775 38.000 -0.109 0.000 1.238 155 I HN 0.522 nan 8.210 nan 0.000 0.426 156 D N 4.007 124.101 120.400 -0.509 0.000 2.414 156 D HA 0.148 4.788 4.640 -0.000 0.000 0.232 156 D C 1.164 177.437 176.300 -0.044 0.000 1.070 156 D CA -0.323 53.541 54.000 -0.227 0.000 0.839 156 D CB 1.622 42.392 40.800 -0.050 0.000 1.079 156 D HN 0.671 nan 8.370 nan 0.000 0.521 157 T N 0.350 114.923 114.554 0.031 0.000 3.098 157 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 157 T C 1.216 175.950 174.700 0.057 0.000 1.145 157 T CA 0.997 63.096 62.100 -0.001 0.000 1.092 157 T CB -0.355 68.559 68.868 0.077 0.000 0.908 157 T HN 0.514 nan 8.240 nan 0.000 0.526 158 H N -0.029 118.994 119.070 -0.078 0.000 2.548 158 H HA 0.118 4.674 4.556 -0.000 0.000 0.265 158 H C 1.135 176.424 175.328 -0.065 0.000 0.969 158 H CA 0.303 56.301 56.048 -0.082 0.000 1.155 158 H CB 0.367 30.082 29.762 -0.079 0.000 1.394 158 H HN 0.386 nan 8.280 nan 0.000 0.570 159 D N 0.816 121.246 120.400 0.051 0.000 2.240 159 D HA 0.018 4.658 4.640 -0.000 0.000 0.206 159 D C 1.475 177.745 176.300 -0.050 0.000 0.963 159 D CA 0.367 54.373 54.000 0.011 0.000 0.863 159 D CB 0.005 40.824 40.800 0.031 0.000 0.973 159 D HN 0.224 nan 8.370 nan 0.000 0.501 160 I N 0.000 120.496 120.570 -0.123 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.177 61.300 -0.205 0.000 1.566 160 I CB 0.000 37.698 38.000 -0.503 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494