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 1n61_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVPFE E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.605 176.600 0.009 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.510 32.500 0.017 0.000 1.064 4 A N 1.209 124.031 122.820 0.003 0.000 2.306 4 A HA 0.478 4.798 4.320 -0.000 0.000 0.314 4 A C -1.040 176.578 177.584 0.056 0.000 1.164 4 A CA -0.224 51.822 52.037 0.015 0.000 0.822 4 A CB 0.426 19.411 19.000 -0.025 0.000 1.130 4 A HN 0.730 nan 8.150 nan 0.000 0.496 5 H N 1.846 120.895 119.070 -0.036 0.000 2.562 5 H HA 0.614 5.170 4.556 -0.000 0.000 0.314 5 H C -0.457 174.845 175.328 -0.042 0.000 1.079 5 H CA -0.466 55.564 56.048 -0.029 0.000 1.349 5 H CB 0.492 30.245 29.762 -0.016 0.000 1.432 5 H HN 0.647 nan 8.280 nan 0.000 0.479 6 I N 1.165 121.524 120.570 -0.353 0.000 2.689 6 I HA 0.604 4.774 4.170 -0.000 0.000 0.299 6 I C -1.134 174.742 176.117 -0.402 0.000 1.059 6 I CA -0.940 60.137 61.300 -0.372 0.000 1.055 6 I CB 2.686 40.525 38.000 -0.268 0.000 1.243 6 I HN 0.547 nan 8.210 nan 0.000 0.425 7 E N 5.859 125.881 120.200 -0.296 0.000 2.263 7 E HA 0.703 5.053 4.350 -0.000 0.000 0.268 7 E C -1.225 175.329 176.600 -0.077 0.000 0.884 7 E CA -0.702 55.601 56.400 -0.163 0.000 0.766 7 E CB 2.930 32.539 29.700 -0.152 0.000 1.196 7 E HN 0.711 nan 8.360 nan 0.000 0.416 8 L N -1.308 119.906 121.223 -0.016 0.000 2.656 8 L HA 0.762 5.102 4.340 -0.000 0.000 0.252 8 L C -0.922 175.972 176.870 0.041 0.000 1.129 8 L CA -0.888 53.958 54.840 0.011 0.000 0.962 8 L CB 2.167 44.237 42.059 0.018 0.000 1.565 8 L HN 0.230 nan 8.230 nan 0.000 0.389 9 T N 1.384 115.965 114.554 0.044 0.000 2.841 9 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 9 T C -0.625 174.108 174.700 0.056 0.000 0.991 9 T CA -0.135 61.995 62.100 0.050 0.000 0.966 9 T CB 1.422 70.305 68.868 0.026 0.000 0.962 9 T HN 0.458 nan 8.240 nan 0.000 0.438 10 I N 3.042 123.656 120.570 0.073 0.000 2.466 10 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 10 I C -0.191 175.960 176.117 0.055 0.000 1.026 10 I CA -0.981 60.356 61.300 0.061 0.000 1.078 10 I CB 1.632 39.675 38.000 0.072 0.000 1.249 10 I HN 0.594 nan 8.210 nan 0.000 0.429 11 N N 4.752 123.450 118.700 -0.002 0.000 2.708 11 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 11 N C 0.914 176.293 175.510 -0.219 0.000 1.097 11 N CA 1.397 54.411 53.050 -0.060 0.000 0.710 11 N CB -0.986 37.503 38.487 0.002 0.000 1.032 11 N HN 1.205 nan 8.380 nan 0.000 0.551 12 G N -1.757 106.943 108.800 -0.166 0.000 2.176 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 12 G C -0.196 174.572 174.900 -0.220 0.000 0.979 12 G CA 0.647 45.612 45.100 -0.226 0.000 0.641 12 G HN 0.759 nan 8.290 nan 0.000 0.530 13 H N 0.859 119.930 119.070 0.001 0.000 2.457 13 H HA 0.515 5.071 4.556 -0.000 0.000 0.335 13 H C -2.439 172.896 175.328 0.012 0.000 1.115 13 H CA -2.114 53.936 56.048 0.005 0.000 1.219 13 H CB 1.688 31.450 29.762 -0.000 0.000 1.471 13 H HN 0.091 nan 8.280 nan 0.000 0.491 14 P HA 0.018 nan 4.420 nan 0.000 0.268 14 P C -0.837 176.515 177.300 0.086 0.000 1.205 14 P CA -0.044 63.110 63.100 0.089 0.000 0.771 14 P CB 0.788 32.528 31.700 0.067 0.000 0.858 15 V N 2.969 122.932 119.914 0.081 0.000 2.638 15 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 15 V C -0.172 175.971 176.094 0.082 0.000 1.052 15 V CA -0.471 61.886 62.300 0.095 0.000 0.885 15 V CB 1.906 33.814 31.823 0.142 0.000 0.999 15 V HN 0.507 nan 8.190 nan 0.000 0.424 16 E N 2.744 122.998 120.200 0.090 0.000 2.234 16 E HA 0.823 5.173 4.350 -0.000 0.000 0.266 16 E C -0.931 175.744 176.600 0.125 0.000 0.877 16 E CA -0.419 56.026 56.400 0.074 0.000 0.758 16 E CB 2.081 31.842 29.700 0.102 0.000 1.170 16 E HN 0.961 nan 8.360 nan 0.000 0.415 17 A N 3.937 126.822 122.820 0.108 0.000 2.609 17 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 17 A C -1.787 175.866 177.584 0.116 0.000 1.096 17 A CA -0.728 51.405 52.037 0.159 0.000 0.684 17 A CB 1.129 20.317 19.000 0.313 0.000 1.282 17 A HN 0.573 nan 8.150 nan 0.000 0.412 18 L N 1.192 122.490 121.223 0.124 0.000 2.322 18 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 18 L C -0.496 176.409 176.870 0.060 0.000 1.014 18 L CA -0.963 53.928 54.840 0.085 0.000 0.815 18 L CB 1.735 43.844 42.059 0.084 0.000 1.247 18 L HN 0.719 nan 8.230 nan 0.000 0.421 19 V N -1.049 118.867 119.914 0.004 0.000 2.925 19 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 19 V C -0.465 175.624 176.094 -0.009 0.000 1.104 19 V CA -0.989 61.308 62.300 -0.005 0.000 0.954 19 V CB 2.032 33.785 31.823 -0.117 0.000 1.022 19 V HN 0.570 nan 8.190 nan 0.000 0.427 20 E N 3.050 123.256 120.200 0.010 0.000 2.383 20 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 20 E C -1.914 174.659 176.600 -0.045 0.000 1.050 20 E CA -1.779 54.613 56.400 -0.013 0.000 0.896 20 E CB 1.463 31.163 29.700 0.001 0.000 0.982 20 E HN 0.532 nan 8.360 nan 0.000 0.424 21 P HA -0.163 nan 4.420 nan 0.000 0.216 21 P C 1.052 178.170 177.300 -0.303 0.000 1.150 21 P CA 1.568 64.558 63.100 -0.184 0.000 0.837 21 P CB 0.141 31.713 31.700 -0.214 0.000 0.786 22 R N -1.714 118.651 120.500 -0.224 0.000 2.313 22 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 22 R C 0.133 176.562 176.300 0.215 0.000 0.958 22 R CA 0.369 56.356 56.100 -0.188 0.000 1.047 22 R CB -1.286 28.969 30.300 -0.076 0.000 0.955 22 R HN -0.066 nan 8.270 nan 0.000 0.481 23 T N 2.730 117.392 114.554 0.180 0.000 2.829 23 T HA 0.134 4.484 4.350 -0.000 0.000 0.293 23 T C 0.275 175.198 174.700 0.372 0.000 0.970 23 T CA -0.106 62.150 62.100 0.260 0.000 1.168 23 T CB 0.506 69.487 68.868 0.189 0.000 0.911 23 T HN 0.140 nan 8.240 nan 0.000 0.535 24 L N 3.917 125.352 121.223 0.355 0.000 2.483 24 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 24 L C 1.817 178.772 176.870 0.142 0.000 1.213 24 L CA -0.611 54.331 54.840 0.170 0.000 0.843 24 L CB 0.145 42.228 42.059 0.039 0.000 1.107 24 L HN 0.543 nan 8.230 nan 0.000 0.487 25 L N 3.261 124.518 121.223 0.057 0.000 2.042 25 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 25 L C 2.045 178.973 176.870 0.098 0.000 1.076 25 L CA 1.759 56.662 54.840 0.105 0.000 0.749 25 L CB -0.516 41.569 42.059 0.043 0.000 0.893 25 L HN 0.672 nan 8.230 nan 0.000 0.432 26 I N -0.560 119.983 120.570 -0.045 0.000 2.194 26 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 26 I C 2.346 178.428 176.117 -0.058 0.000 1.093 26 I CA 1.954 63.186 61.300 -0.114 0.000 1.355 26 I CB -0.514 37.345 38.000 -0.234 0.000 1.046 26 I HN 0.479 nan 8.210 nan 0.000 0.413 27 H N -1.666 117.457 119.070 0.088 0.000 2.363 27 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 27 H C 1.945 177.345 175.328 0.120 0.000 1.074 27 H CA 1.640 57.743 56.048 0.091 0.000 1.354 27 H CB -0.324 29.497 29.762 0.098 0.000 1.397 27 H HN 0.403 nan 8.280 nan 0.000 0.516 28 F N 1.468 121.499 119.950 0.136 0.000 2.095 28 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 28 F C 2.017 177.847 175.800 0.049 0.000 1.104 28 F CA 1.408 59.456 58.000 0.081 0.000 1.232 28 F CB -0.498 38.539 39.000 0.062 0.000 0.987 28 F HN 0.048 nan 8.300 nan 0.000 0.475 29 I N -0.045 120.481 120.570 -0.074 0.000 2.179 29 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 29 I C 2.589 178.605 176.117 -0.168 0.000 1.088 29 I CA 1.523 62.701 61.300 -0.203 0.000 1.357 29 I CB -0.425 37.540 38.000 -0.058 0.000 1.051 29 I HN 0.099 nan 8.210 nan 0.000 0.409 30 R N 0.110 120.573 120.500 -0.061 0.000 2.062 30 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 30 R C 2.219 178.505 176.300 -0.024 0.000 1.125 30 R CA 0.908 56.992 56.100 -0.027 0.000 0.966 30 R CB -0.067 30.258 30.300 0.041 0.000 0.861 30 R HN 0.295 nan 8.270 nan 0.000 0.433 31 E N 0.529 120.734 120.200 0.009 0.000 2.140 31 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 31 E C 1.945 178.526 176.600 -0.032 0.000 0.973 31 E CA 1.011 57.419 56.400 0.013 0.000 0.829 31 E CB 0.203 29.937 29.700 0.056 0.000 0.781 31 E HN 0.413 nan 8.360 nan 0.000 0.466 32 Q N -0.096 119.648 119.800 -0.094 0.000 2.226 32 Q HA 0.038 4.378 4.340 -0.000 0.000 0.199 32 Q C 1.921 177.780 176.000 -0.234 0.000 0.945 32 Q CA 0.527 56.249 55.803 -0.135 0.000 0.861 32 Q CB 0.336 29.026 28.738 -0.080 0.000 0.953 32 Q HN 0.065 nan 8.270 nan 0.000 0.490 33 Q N 0.370 119.938 119.800 -0.387 0.000 2.408 33 Q HA 0.062 4.402 4.340 -0.000 0.000 0.205 33 Q C -0.254 175.637 176.000 -0.180 0.000 0.919 33 Q CA 0.312 55.919 55.803 -0.327 0.000 0.932 33 Q CB 0.188 28.648 28.738 -0.464 0.000 1.058 33 Q HN 0.447 nan 8.270 nan 0.000 0.517 34 N N 0.296 118.911 118.700 -0.141 0.000 2.735 34 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 34 N C -0.931 174.531 175.510 -0.080 0.000 1.083 34 N CA -0.044 52.956 53.050 -0.084 0.000 0.703 34 N CB -1.391 37.058 38.487 -0.064 0.000 1.005 34 N HN 0.174 nan 8.380 nan 0.000 0.550 35 L N 1.395 122.557 121.223 -0.102 0.000 2.397 35 L HA 0.193 4.533 4.340 -0.000 0.000 0.263 35 L C 1.484 178.300 176.870 -0.089 0.000 1.136 35 L CA -0.209 54.575 54.840 -0.093 0.000 1.019 35 L CB 0.206 42.203 42.059 -0.105 0.000 1.352 35 L HN 0.220 nan 8.230 nan 0.000 0.420 36 T N -3.647 110.869 114.554 -0.064 0.000 3.169 36 T HA 0.029 4.379 4.350 -0.000 0.000 0.250 36 T C 1.747 176.388 174.700 -0.098 0.000 1.111 36 T CA 0.351 62.428 62.100 -0.039 0.000 1.010 36 T CB 0.436 69.314 68.868 0.016 0.000 0.984 36 T HN 0.552 nan 8.240 nan 0.000 0.537 37 G N 1.861 110.554 108.800 -0.179 0.000 2.404 37 G HA2 0.225 4.185 3.960 -0.000 0.000 0.215 37 G HA3 0.225 4.185 3.960 -0.000 0.000 0.215 37 G C 0.843 175.338 174.900 -0.675 0.000 1.174 37 G CA 0.145 45.045 45.100 -0.334 0.000 0.780 37 G HN 0.845 nan 8.290 nan 0.000 0.537 38 A N 0.079 122.638 122.820 -0.434 0.000 2.511 38 A HA 0.501 4.821 4.320 -0.000 0.000 0.242 38 A C -0.307 177.024 177.584 -0.421 0.000 1.069 38 A CA 0.075 51.866 52.037 -0.410 0.000 0.763 38 A CB -0.086 18.786 19.000 -0.213 0.000 1.001 38 A HN 0.619 nan 8.150 nan 0.000 0.498 39 H N -0.135 118.783 119.070 -0.254 0.000 2.834 39 H HA 0.604 5.160 4.556 -0.000 0.000 0.369 39 H C -0.928 174.290 175.328 -0.183 0.000 1.174 39 H CA -0.872 54.977 56.048 -0.332 0.000 1.165 39 H CB 1.820 31.033 29.762 -0.915 0.000 1.820 39 H HN 0.554 nan 8.280 nan 0.000 0.558 40 I N 1.188 121.815 120.570 0.095 0.000 2.339 40 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 40 I C 0.716 176.964 176.117 0.218 0.000 0.994 40 I CA 0.051 61.416 61.300 0.107 0.000 1.191 40 I CB 1.611 39.669 38.000 0.096 0.000 1.343 40 I HN 0.882 nan 8.210 nan 0.000 0.458 41 G N 4.866 113.771 108.800 0.174 0.000 3.228 41 G HA2 0.291 4.251 3.960 -0.000 0.000 0.245 41 G HA3 0.291 4.251 3.960 -0.000 0.000 0.245 41 G C 0.046 175.020 174.900 0.123 0.000 1.051 41 G CA 0.192 45.414 45.100 0.203 0.000 0.809 41 G HN 0.714 nan 8.290 nan 0.000 0.531 42 C N -0.936 118.423 119.300 0.098 0.000 3.295 42 C HA 0.688 5.148 4.460 -0.000 0.000 0.341 42 C C -0.791 174.242 174.990 0.072 0.000 1.418 42 C CA -0.176 58.894 59.018 0.087 0.000 1.240 42 C CB 1.681 29.487 27.740 0.109 0.000 1.562 42 C HN 0.165 nan 8.230 nan 0.000 0.457 43 D N -0.724 119.721 120.400 0.075 0.000 2.535 43 D HA 0.179 4.819 4.640 -0.000 0.000 0.229 43 D C 0.894 177.232 176.300 0.063 0.000 1.238 43 D CA 0.715 54.752 54.000 0.061 0.000 0.824 43 D CB -0.239 40.597 40.800 0.061 0.000 1.045 43 D HN 0.926 nan 8.370 nan 0.000 0.500 44 T N -4.142 110.469 114.554 0.094 0.000 3.144 44 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 44 T C 0.487 175.154 174.700 -0.054 0.000 0.966 44 T CA 0.134 62.294 62.100 0.100 0.000 0.907 44 T CB -0.106 68.929 68.868 0.279 0.000 1.152 44 T HN -0.061 nan 8.240 nan 0.000 0.532 45 S N 0.480 116.143 115.700 -0.062 0.000 3.482 45 S HA -0.200 4.270 4.470 -0.000 0.000 0.294 45 S C 0.618 175.082 174.600 -0.227 0.000 1.244 45 S CA 1.177 59.286 58.200 -0.151 0.000 0.911 45 S CB -2.157 60.932 63.200 -0.186 0.000 1.070 45 S HN 0.864 nan 8.310 nan 0.000 0.614 46 H N -0.173 118.894 119.070 -0.006 0.000 2.486 46 H HA 0.118 4.674 4.556 -0.000 0.000 0.287 46 H C 2.429 177.761 175.328 0.006 0.000 1.010 46 H CA 1.425 57.472 56.048 -0.002 0.000 1.324 46 H CB -0.095 29.671 29.762 0.007 0.000 1.446 46 H HN 0.795 nan 8.280 nan 0.000 0.537 47 C N -0.733 118.646 119.300 0.130 0.000 2.485 47 C HA 0.401 4.861 4.460 -0.000 0.000 0.277 47 C C 2.288 177.319 174.990 0.070 0.000 1.376 47 C CA 0.394 59.476 59.018 0.107 0.000 1.759 47 C CB -0.520 27.287 27.740 0.111 0.000 1.970 47 C HN 0.700 nan 8.230 nan 0.000 0.509 48 G N 0.576 109.395 108.800 0.031 0.000 2.168 48 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.263 48 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.263 48 G C 1.203 176.101 174.900 -0.003 0.000 0.977 48 G CA 0.776 45.879 45.100 0.006 0.000 0.659 48 G HN 1.476 nan 8.290 nan 0.000 0.533 49 A N -0.233 122.592 122.820 0.008 0.000 2.121 49 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 49 A C 2.489 180.022 177.584 -0.084 0.000 1.154 49 A CA 2.303 54.325 52.037 -0.024 0.000 0.679 49 A CB -0.831 18.173 19.000 0.006 0.000 0.795 49 A HN 1.794 nan 8.150 nan 0.000 0.458 50 C N -1.852 117.407 119.300 -0.069 0.000 2.625 50 C HA 0.321 4.781 4.460 -0.000 0.000 0.285 50 C C 0.844 175.781 174.990 -0.089 0.000 1.279 50 C CA -0.437 58.525 59.018 -0.093 0.000 1.698 50 C CB -2.205 25.484 27.740 -0.085 0.000 1.821 50 C HN 0.320 nan 8.230 nan 0.000 0.600 51 T N 2.919 117.426 114.554 -0.078 0.000 2.867 51 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 51 T C 0.315 174.973 174.700 -0.070 0.000 0.989 51 T CA 0.650 62.712 62.100 -0.063 0.000 1.159 51 T CB 0.642 69.482 68.868 -0.047 0.000 0.928 51 T HN 0.792 nan 8.240 nan 0.000 0.538 52 V N 0.573 120.455 119.914 -0.053 0.000 3.074 52 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 52 V C -0.731 175.353 176.094 -0.017 0.000 1.117 52 V CA -1.375 60.898 62.300 -0.045 0.000 1.014 52 V CB 2.324 34.122 31.823 -0.041 0.000 1.057 52 V HN 0.628 nan 8.190 nan 0.000 0.438 53 D N 1.295 121.695 120.400 -0.001 0.000 2.274 53 D HA 0.613 5.253 4.640 -0.000 0.000 0.239 53 D C -0.909 175.403 176.300 0.021 0.000 1.104 53 D CA 0.031 54.050 54.000 0.033 0.000 0.840 53 D CB 1.336 42.197 40.800 0.101 0.000 1.100 53 D HN 0.847 nan 8.370 nan 0.000 0.477 54 L N 3.564 124.796 121.223 0.014 0.000 2.441 54 L HA 0.310 4.650 4.340 -0.000 0.000 0.270 54 L C -0.881 175.993 176.870 0.007 0.000 0.973 54 L CA -0.609 54.236 54.840 0.009 0.000 0.842 54 L CB 1.389 43.449 42.059 0.002 0.000 1.239 54 L HN 0.364 nan 8.230 nan 0.000 0.406 55 D N 4.561 124.966 120.400 0.008 0.000 2.692 55 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 55 D C 1.066 177.367 176.300 0.002 0.000 1.172 55 D CA 1.749 55.751 54.000 0.004 0.000 0.636 55 D CB -0.798 40.002 40.800 0.000 0.000 1.028 55 D HN 1.160 nan 8.370 nan 0.000 0.419 56 G N -1.366 107.438 108.800 0.006 0.000 2.136 56 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.242 56 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.242 56 G C 0.264 175.160 174.900 -0.006 0.000 0.989 56 G CA 0.569 45.668 45.100 -0.003 0.000 0.682 56 G HN 0.456 nan 8.290 nan 0.000 0.522 57 M N 0.351 119.951 119.600 -0.000 0.000 2.530 57 M HA 0.511 4.991 4.480 -0.000 0.000 0.307 57 M C -0.129 176.171 176.300 0.000 0.000 1.161 57 M CA -0.673 54.625 55.300 -0.004 0.000 0.903 57 M CB 2.370 34.965 32.600 -0.008 0.000 1.711 57 M HN 0.003 nan 8.290 nan 0.000 0.451 58 S N 1.807 117.504 115.700 -0.004 0.000 2.465 58 S HA 0.515 4.985 4.470 -0.000 0.000 0.279 58 S C -0.448 174.139 174.600 -0.021 0.000 1.201 58 S CA -0.695 57.501 58.200 -0.007 0.000 1.053 58 S CB 0.438 63.633 63.200 -0.007 0.000 0.953 58 S HN 0.428 nan 8.310 nan 0.000 0.488 59 V N 4.411 124.309 119.914 -0.026 0.000 2.604 59 V HA 0.342 4.462 4.120 -0.000 0.000 0.305 59 V C -0.142 175.921 176.094 -0.050 0.000 1.043 59 V CA -1.023 61.254 62.300 -0.039 0.000 0.888 59 V CB 1.972 33.774 31.823 -0.035 0.000 0.995 59 V HN 0.716 nan 8.190 nan 0.000 0.429 60 K N 2.342 122.704 120.400 -0.063 0.000 2.220 60 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 60 K C 1.242 177.789 176.600 -0.089 0.000 1.098 60 K CA 0.151 56.393 56.287 -0.074 0.000 0.928 60 K CB 0.612 33.064 32.500 -0.080 0.000 1.214 60 K HN 0.872 nan 8.250 nan 0.000 0.442 61 S N 0.437 116.087 115.700 -0.083 0.000 2.507 61 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 61 S C 1.932 176.457 174.600 -0.124 0.000 0.988 61 S CA 0.809 58.957 58.200 -0.087 0.000 0.944 61 S CB -0.691 62.472 63.200 -0.062 0.000 0.762 61 S HN 0.814 nan 8.310 nan 0.000 0.526 62 C N 0.353 119.571 119.300 -0.136 0.000 2.522 62 C HA 0.284 4.744 4.460 -0.000 0.000 0.271 62 C C 1.484 176.364 174.990 -0.185 0.000 1.425 62 C CA 0.105 59.025 59.018 -0.164 0.000 1.751 62 C CB -1.832 25.831 27.740 -0.129 0.000 1.775 62 C HN 0.482 nan 8.230 nan 0.000 0.557 63 T N 0.916 115.356 114.554 -0.190 0.000 3.331 63 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 63 T C -0.398 174.132 174.700 -0.283 0.000 1.010 63 T CA 0.162 62.127 62.100 -0.225 0.000 0.928 63 T CB -0.262 68.510 68.868 -0.159 0.000 1.154 63 T HN 0.703 nan 8.240 nan 0.000 0.516 64 M N 0.939 120.333 119.600 -0.343 0.000 2.413 64 M HA 0.575 5.055 4.480 -0.000 0.000 0.287 64 M C -1.850 174.222 176.300 -0.379 0.000 1.186 64 M CA -0.806 54.305 55.300 -0.315 0.000 0.927 64 M CB 1.662 34.180 32.600 -0.136 0.000 1.715 64 M HN -0.054 nan 8.290 nan 0.000 0.478 65 F N 1.772 121.713 119.950 -0.015 0.000 2.375 65 F HA 0.549 5.076 4.527 -0.000 0.000 0.333 65 F C 1.347 177.120 175.800 -0.046 0.000 1.104 65 F CA 0.228 58.217 58.000 -0.017 0.000 1.149 65 F CB 1.153 40.141 39.000 -0.019 0.000 1.190 65 F HN 0.806 nan 8.300 nan 0.000 0.533 66 A N 1.594 124.489 122.820 0.126 0.000 1.940 66 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 66 A C 2.155 179.670 177.584 -0.115 0.000 1.176 66 A CA 2.169 54.160 52.037 -0.077 0.000 0.631 66 A CB -1.298 17.528 19.000 -0.289 0.000 0.814 66 A HN 0.760 nan 8.150 nan 0.000 0.446 67 V N -2.365 117.525 119.914 -0.039 0.000 2.594 67 V HA -0.309 3.811 4.120 -0.000 0.000 0.253 67 V C 1.992 178.073 176.094 -0.021 0.000 1.069 67 V CA 2.201 64.467 62.300 -0.057 0.000 1.082 67 V CB -1.298 30.496 31.823 -0.048 0.000 0.680 67 V HN 0.637 nan 8.190 nan 0.000 0.469 68 Q N 0.923 120.746 119.800 0.038 0.000 2.364 68 Q HA 0.148 4.488 4.340 -0.000 0.000 0.207 68 Q C 2.091 178.089 176.000 -0.004 0.000 0.970 68 Q CA 1.346 57.168 55.803 0.033 0.000 0.888 68 Q CB -0.261 28.516 28.738 0.065 0.000 0.951 68 Q HN 0.785 nan 8.270 nan 0.000 0.469 69 A N 0.749 123.553 122.820 -0.028 0.000 2.345 69 A HA 0.033 4.353 4.320 -0.000 0.000 0.225 69 A C 0.334 177.887 177.584 -0.053 0.000 1.243 69 A CA -0.422 51.596 52.037 -0.032 0.000 0.875 69 A CB -0.079 18.909 19.000 -0.020 0.000 0.929 69 A HN 0.145 nan 8.150 nan 0.000 0.502 70 N N 0.691 119.348 118.700 -0.071 0.000 2.357 70 N HA 0.246 4.986 4.740 -0.000 0.000 0.257 70 N C 1.318 176.796 175.510 -0.052 0.000 1.250 70 N CA 1.701 54.702 53.050 -0.083 0.000 0.862 70 N CB 0.239 38.673 38.487 -0.088 0.000 1.066 70 N HN 0.629 nan 8.380 nan 0.000 0.468 71 G N 1.074 109.844 108.800 -0.050 0.000 2.205 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.261 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.261 71 G C 0.302 175.194 174.900 -0.014 0.000 0.980 71 G CA 0.581 45.664 45.100 -0.029 0.000 0.632 71 G HN 0.958 nan 8.290 nan 0.000 0.533 72 A N -0.348 122.466 122.820 -0.011 0.000 2.272 72 A HA 0.808 5.128 4.320 -0.000 0.000 0.275 72 A C 0.665 178.254 177.584 0.009 0.000 1.096 72 A CA 0.884 52.921 52.037 -0.000 0.000 0.822 72 A CB 1.087 20.088 19.000 0.001 0.000 1.088 72 A HN 1.491 nan 8.150 nan 0.000 0.495 73 S N -0.004 115.702 115.700 0.010 0.000 2.456 73 S HA 0.643 5.113 4.470 -0.000 0.000 0.316 73 S C -0.684 173.926 174.600 0.017 0.000 1.089 73 S CA -0.503 57.705 58.200 0.014 0.000 1.101 73 S CB -0.196 63.008 63.200 0.008 0.000 0.995 73 S HN 0.450 nan 8.310 nan 0.000 0.468 74 I N 3.618 124.201 120.570 0.022 0.000 2.530 74 I HA 0.395 4.565 4.170 -0.000 0.000 0.297 74 I C -0.243 175.876 176.117 0.003 0.000 1.011 74 I CA -0.642 60.668 61.300 0.018 0.000 1.107 74 I CB 2.550 40.571 38.000 0.034 0.000 1.285 74 I HN 0.459 nan 8.210 nan 0.000 0.436 75 T N 2.904 117.452 114.554 -0.010 0.000 2.807 75 T HA 0.479 4.829 4.350 -0.000 0.000 0.279 75 T C 0.025 174.688 174.700 -0.062 0.000 0.993 75 T CA -0.649 61.426 62.100 -0.042 0.000 0.970 75 T CB 1.586 70.420 68.868 -0.057 0.000 0.950 75 T HN 0.762 nan 8.240 nan 0.000 0.441 76 T N -0.236 114.272 114.554 -0.077 0.000 2.919 76 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 76 T C 1.320 175.943 174.700 -0.129 0.000 1.020 76 T CA -0.826 61.214 62.100 -0.100 0.000 0.994 76 T CB 0.771 69.584 68.868 -0.091 0.000 1.180 76 T HN 0.222 nan 8.240 nan 0.000 0.566 77 I N 0.821 121.302 120.570 -0.149 0.000 2.361 77 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 77 I C 2.083 178.122 176.117 -0.130 0.000 1.133 77 I CA 1.512 62.715 61.300 -0.162 0.000 1.413 77 I CB -0.821 37.068 38.000 -0.186 0.000 1.073 77 I HN 0.781 nan 8.210 nan 0.000 0.424 78 E N 0.094 120.231 120.200 -0.107 0.000 2.265 78 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 78 E C 2.081 178.644 176.600 -0.062 0.000 0.996 78 E CA 1.059 57.415 56.400 -0.074 0.000 0.832 78 E CB -0.555 29.111 29.700 -0.057 0.000 0.756 78 E HN 0.576 nan 8.360 nan 0.000 0.491 79 G N -0.536 108.216 108.800 -0.081 0.000 2.985 79 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 79 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 79 G C 1.184 176.017 174.900 -0.112 0.000 1.165 79 G CA -0.078 44.971 45.100 -0.084 0.000 0.776 79 G HN 0.053 nan 8.290 nan 0.000 0.541 80 M N 0.928 120.452 119.600 -0.127 0.000 2.357 80 M HA 0.263 4.743 4.480 -0.000 0.000 0.266 80 M C 1.701 177.948 176.300 -0.088 0.000 1.095 80 M CA 0.100 55.311 55.300 -0.149 0.000 1.156 80 M CB -0.628 31.865 32.600 -0.179 0.000 1.365 80 M HN 0.183 nan 8.290 nan 0.000 0.447 81 A N 0.955 123.738 122.820 -0.063 0.000 2.386 81 A HA 0.548 4.868 4.320 -0.000 0.000 0.248 81 A C 0.524 178.092 177.584 -0.026 0.000 1.082 81 A CA 0.006 52.022 52.037 -0.034 0.000 0.789 81 A CB 0.021 19.005 19.000 -0.026 0.000 1.025 81 A HN 0.421 nan 8.150 nan 0.000 0.490 82 A N 2.205 125.018 122.820 -0.011 0.000 2.310 82 A HA 0.542 4.862 4.320 -0.000 0.000 0.260 82 A C -1.179 176.402 177.584 -0.005 0.000 1.112 82 A CA -0.729 51.304 52.037 -0.007 0.000 0.804 82 A CB -0.347 18.654 19.000 0.002 0.000 1.081 82 A HN 0.642 nan 8.150 nan 0.000 0.499 83 P HA -0.055 nan 4.420 nan 0.000 0.227 83 P C 0.243 177.547 177.300 0.006 0.000 1.161 83 P CA 1.252 64.355 63.100 0.004 0.000 0.788 83 P CB -0.108 31.594 31.700 0.004 0.000 0.822 84 D N -0.861 119.543 120.400 0.006 0.000 2.336 84 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 84 D C 1.453 177.758 176.300 0.008 0.000 1.061 84 D CA 0.610 54.615 54.000 0.008 0.000 0.875 84 D CB -0.626 40.180 40.800 0.009 0.000 0.904 84 D HN 0.249 nan 8.370 nan 0.000 0.525 85 G N 0.005 108.810 108.800 0.007 0.000 2.279 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.223 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.223 85 G C 0.542 175.447 174.900 0.009 0.000 1.015 85 G CA 0.237 45.341 45.100 0.007 0.000 0.621 85 G HN 0.821 nan 8.290 nan 0.000 0.506 86 T N 1.093 115.654 114.554 0.012 0.000 2.884 86 T HA 0.633 4.983 4.350 -0.000 0.000 0.298 86 T C 0.755 175.465 174.700 0.017 0.000 0.998 86 T CA -0.525 61.586 62.100 0.018 0.000 1.124 86 T CB 1.296 70.178 68.868 0.023 0.000 0.931 86 T HN 0.583 nan 8.240 nan 0.000 0.531 87 L N 3.323 124.560 121.223 0.024 0.000 2.436 87 L HA 0.318 4.658 4.340 -0.000 0.000 0.265 87 L C 1.479 178.370 176.870 0.036 0.000 1.168 87 L CA -0.944 53.909 54.840 0.022 0.000 0.815 87 L CB 0.624 42.699 42.059 0.026 0.000 1.109 87 L HN 1.006 nan 8.230 nan 0.000 0.462 88 S N 1.242 116.957 115.700 0.025 0.000 2.587 88 S HA 0.140 4.610 4.470 -0.000 0.000 0.260 88 S C 1.161 175.816 174.600 0.092 0.000 1.353 88 S CA -0.086 58.140 58.200 0.044 0.000 0.995 88 S CB 1.186 64.395 63.200 0.015 0.000 0.912 88 S HN 0.709 nan 8.310 nan 0.000 0.568 89 A N 1.399 124.288 122.820 0.116 0.000 1.883 89 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 89 A C 2.246 179.969 177.584 0.232 0.000 1.186 89 A CA 1.660 53.803 52.037 0.177 0.000 0.624 89 A CB -1.141 17.946 19.000 0.145 0.000 0.822 89 A HN 0.837 nan 8.150 nan 0.000 0.444 90 L N -1.027 120.313 121.223 0.196 0.000 2.017 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 90 L C 2.962 179.972 176.870 0.234 0.000 1.073 90 L CA 1.740 56.731 54.840 0.251 0.000 0.745 90 L CB -0.574 41.587 42.059 0.170 0.000 0.894 90 L HN 0.488 nan 8.230 nan 0.000 0.432 91 Q N -0.451 119.401 119.800 0.087 0.000 2.096 91 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 91 Q C 2.137 178.199 176.000 0.103 0.000 0.982 91 Q CA 2.052 57.882 55.803 0.045 0.000 0.850 91 Q CB -0.173 28.560 28.738 -0.008 0.000 0.901 91 Q HN 0.481 nan 8.270 nan 0.000 0.422 92 E N -0.201 120.063 120.200 0.106 0.000 2.106 92 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 92 E C 1.983 178.537 176.600 -0.077 0.000 0.984 92 E CA 1.110 57.548 56.400 0.064 0.000 0.806 92 E CB -0.172 29.612 29.700 0.142 0.000 0.750 92 E HN 0.411 nan 8.360 nan 0.000 0.458 93 G N -0.190 108.606 108.800 -0.007 0.000 2.422 93 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 93 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 93 G C 1.188 175.996 174.900 -0.154 0.000 1.140 93 G CA 0.323 45.249 45.100 -0.289 0.000 0.775 93 G HN 0.221 nan 8.290 nan 0.000 0.545 94 F N 0.626 120.521 119.950 -0.093 0.000 2.171 94 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 94 F C 2.703 178.465 175.800 -0.062 0.000 1.090 94 F CA 1.391 59.357 58.000 -0.057 0.000 1.293 94 F CB -0.118 38.868 39.000 -0.024 0.000 1.013 94 F HN 0.056 nan 8.300 nan 0.000 0.486 95 R N -0.382 120.168 120.500 0.085 0.000 2.062 95 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 95 R C 2.214 178.487 176.300 -0.045 0.000 1.128 95 R CA 1.232 57.352 56.100 0.034 0.000 0.960 95 R CB -0.160 30.154 30.300 0.023 0.000 0.855 95 R HN 0.079 nan 8.270 nan 0.000 0.432 96 M N -0.082 119.414 119.600 -0.175 0.000 2.149 96 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 96 M C 1.603 177.806 176.300 -0.162 0.000 1.064 96 M CA 1.430 56.592 55.300 -0.229 0.000 1.102 96 M CB -0.285 31.994 32.600 -0.535 0.000 1.369 96 M HN 0.243 nan 8.290 nan 0.000 0.408 97 M N -1.818 117.677 119.600 -0.176 0.000 2.371 97 M HA 0.067 4.547 4.480 -0.000 0.000 0.246 97 M C -0.004 176.290 176.300 -0.009 0.000 1.103 97 M CA 0.197 55.434 55.300 -0.105 0.000 1.010 97 M CB -1.291 31.211 32.600 -0.162 0.000 1.457 97 M HN 0.369 nan 8.290 nan 0.000 0.486 98 H N 0.587 119.594 119.070 -0.105 0.000 2.748 98 H HA -0.131 4.425 4.556 -0.000 0.000 0.322 98 H C 0.868 176.146 175.328 -0.083 0.000 1.208 98 H CA 0.594 56.603 56.048 -0.066 0.000 1.151 98 H CB -1.689 28.044 29.762 -0.050 0.000 1.505 98 H HN 0.486 nan 8.280 nan 0.000 0.429 99 G N 0.717 109.406 108.800 -0.185 0.000 3.262 99 G HA2 0.428 4.388 3.960 -0.000 0.000 0.228 99 G HA3 0.428 4.388 3.960 -0.000 0.000 0.228 99 G C 0.397 175.258 174.900 -0.065 0.000 1.197 99 G CA 0.293 45.219 45.100 -0.289 0.000 0.819 99 G HN 0.687 nan 8.290 nan 0.000 0.531 100 L N -5.125 116.055 121.223 -0.072 0.000 2.540 100 L HA 0.705 5.045 4.340 -0.000 0.000 0.256 100 L C -0.241 176.600 176.870 -0.048 0.000 1.001 100 L CA -1.085 53.762 54.840 0.011 0.000 0.843 100 L CB 1.416 43.562 42.059 0.145 0.000 1.436 100 L HN -0.056 nan 8.230 nan 0.000 0.410 101 Q N 0.472 120.267 119.800 -0.008 0.000 2.013 101 Q HA 0.104 4.444 4.340 -0.000 0.000 0.158 101 Q C 1.746 177.779 176.000 0.055 0.000 0.517 101 Q CA 0.712 56.538 55.803 0.039 0.000 0.753 101 Q CB 0.336 29.073 28.738 -0.003 0.000 1.005 101 Q HN 0.962 nan 8.270 nan 0.000 0.393 102 C N 0.244 119.567 119.300 0.040 0.000 2.432 102 C HA 0.330 4.790 4.460 -0.000 0.000 0.280 102 C C 1.734 176.778 174.990 0.091 0.000 1.353 102 C CA 0.579 59.626 59.018 0.049 0.000 1.766 102 C CB -1.143 26.610 27.740 0.021 0.000 1.924 102 C HN 0.882 nan 8.230 nan 0.000 0.509 103 G N -1.004 107.860 108.800 0.107 0.000 2.179 103 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 103 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 103 G C 0.371 175.390 174.900 0.198 0.000 0.977 103 G CA 0.638 45.816 45.100 0.130 0.000 0.641 103 G HN 0.654 nan 8.290 nan 0.000 0.533 104 Y N 0.669 121.000 120.300 0.052 0.000 2.337 104 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 104 Y C 2.963 178.985 175.900 0.203 0.000 1.123 104 Y CA 2.182 60.322 58.100 0.066 0.000 1.201 104 Y CB -0.259 38.150 38.460 -0.085 0.000 1.011 104 Y HN 0.773 nan 8.280 nan 0.000 0.545 105 C N -1.959 117.450 119.300 0.182 0.000 2.539 105 C HA 0.096 4.556 4.460 -0.000 0.000 0.268 105 C C 2.252 177.261 174.990 0.031 0.000 1.395 105 C CA 0.666 59.743 59.018 0.099 0.000 1.757 105 C CB -1.359 26.447 27.740 0.110 0.000 1.851 105 C HN 0.425 nan 8.230 nan 0.000 0.545 106 T N 2.740 117.306 114.554 0.021 0.000 2.777 106 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 106 T C -0.340 174.239 174.700 -0.203 0.000 1.040 106 T CA 2.149 64.202 62.100 -0.078 0.000 1.141 106 T CB -1.245 67.595 68.868 -0.047 0.000 0.868 106 T HN 0.424 nan 8.240 nan 0.000 0.444 107 P HA -0.056 nan 4.420 nan 0.000 0.215 107 P C 1.756 178.932 177.300 -0.207 0.000 1.153 107 P CA 1.202 64.153 63.100 -0.248 0.000 0.853 107 P CB -0.449 31.044 31.700 -0.345 0.000 0.788 108 G N -1.306 107.396 108.800 -0.163 0.000 2.421 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 108 G C 1.492 176.353 174.900 -0.065 0.000 1.143 108 G CA 0.716 45.753 45.100 -0.105 0.000 0.784 108 G HN 0.150 nan 8.290 nan 0.000 0.541 109 M N 0.504 120.070 119.600 -0.057 0.000 2.132 109 M HA 0.191 4.671 4.480 -0.000 0.000 0.263 109 M C 2.327 178.588 176.300 -0.064 0.000 1.065 109 M CA 1.129 56.434 55.300 0.009 0.000 1.122 109 M CB -0.344 32.321 32.600 0.107 0.000 1.365 109 M HN 0.212 nan 8.290 nan 0.000 0.411 110 I N -0.964 119.436 120.570 -0.283 0.000 2.252 110 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 110 I C 1.982 178.032 176.117 -0.112 0.000 1.102 110 I CA 0.817 61.931 61.300 -0.310 0.000 1.385 110 I CB -0.385 37.326 38.000 -0.482 0.000 1.064 110 I HN 0.286 nan 8.210 nan 0.000 0.414 111 M N 0.018 119.554 119.600 -0.107 0.000 2.175 111 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 111 M C 2.346 178.666 176.300 0.033 0.000 1.063 111 M CA 1.527 56.798 55.300 -0.047 0.000 1.119 111 M CB -1.298 31.256 32.600 -0.076 0.000 1.377 111 M HN 0.105 nan 8.290 nan 0.000 0.415 112 R N 0.560 121.070 120.500 0.016 0.000 2.070 112 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 112 R C 2.131 178.473 176.300 0.070 0.000 1.137 112 R CA 2.303 58.425 56.100 0.037 0.000 0.945 112 R CB -0.915 29.402 30.300 0.028 0.000 0.845 112 R HN 0.273 nan 8.270 nan 0.000 0.430 113 S N -0.352 115.406 115.700 0.096 0.000 2.399 113 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 113 S C 1.635 176.319 174.600 0.139 0.000 1.022 113 S CA 1.372 59.652 58.200 0.133 0.000 0.983 113 S CB -0.566 62.757 63.200 0.205 0.000 0.803 113 S HN 0.629 nan 8.310 nan 0.000 0.480 114 H N 1.616 120.700 119.070 0.023 0.000 2.352 114 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 114 H C 2.275 177.612 175.328 0.014 0.000 1.097 114 H CA 1.990 58.047 56.048 0.014 0.000 1.311 114 H CB -0.045 29.711 29.762 -0.011 0.000 1.377 114 H HN 0.085 nan 8.280 nan 0.000 0.504 115 R N 0.165 120.660 120.500 -0.010 0.000 2.093 115 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 115 R C 2.278 178.548 176.300 -0.049 0.000 1.101 115 R CA 1.103 57.152 56.100 -0.084 0.000 0.979 115 R CB -1.046 29.248 30.300 -0.009 0.000 0.877 115 R HN 0.445 nan 8.270 nan 0.000 0.441 116 L N 0.433 121.658 121.223 0.004 0.000 2.013 116 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 116 L C 1.765 178.642 176.870 0.011 0.000 1.073 116 L CA 1.870 56.723 54.840 0.022 0.000 0.753 116 L CB -0.532 41.560 42.059 0.055 0.000 0.890 116 L HN 0.287 nan 8.230 nan 0.000 0.432 117 L N -1.206 120.021 121.223 0.008 0.000 2.465 117 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 117 L C 2.439 179.286 176.870 -0.038 0.000 1.145 117 L CA 0.603 55.445 54.840 0.004 0.000 0.834 117 L CB -0.415 41.663 42.059 0.033 0.000 0.944 117 L HN 0.460 nan 8.230 nan 0.000 0.451 118 Q N -0.190 119.559 119.800 -0.085 0.000 2.163 118 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 118 Q C 1.868 177.835 176.000 -0.056 0.000 0.954 118 Q CA 0.913 56.660 55.803 -0.094 0.000 0.851 118 Q CB 0.135 28.779 28.738 -0.157 0.000 0.928 118 Q HN 0.538 nan 8.270 nan 0.000 0.459 119 E N 0.863 121.039 120.200 -0.039 0.000 2.077 119 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 119 E C 0.572 177.166 176.600 -0.011 0.000 0.989 119 E CA 0.707 57.096 56.400 -0.017 0.000 0.800 119 E CB 0.155 29.856 29.700 0.001 0.000 0.746 119 E HN 0.035 nan 8.360 nan 0.000 0.452 120 N N -0.723 117.973 118.700 -0.006 0.000 2.653 120 N HA 0.124 4.864 4.740 -0.000 0.000 0.261 120 N C -2.561 172.946 175.510 -0.006 0.000 1.216 120 N CA -1.792 51.256 53.050 -0.003 0.000 0.784 120 N CB 1.248 39.748 38.487 0.020 0.000 1.327 120 N HN -0.259 nan 8.380 nan 0.000 0.539 121 P HA 0.088 nan 4.420 nan 0.000 0.226 121 P C -0.467 176.818 177.300 -0.025 0.000 1.153 121 P CA 0.820 63.906 63.100 -0.023 0.000 0.777 121 P CB 0.448 32.126 31.700 -0.038 0.000 0.794 122 S N 0.180 115.845 115.700 -0.058 0.000 2.112 122 S HA 0.291 4.761 4.470 -0.000 0.000 0.151 122 S C -2.601 171.981 174.600 -0.031 0.000 1.723 122 S CA -0.930 57.211 58.200 -0.098 0.000 1.263 122 S CB 0.752 63.756 63.200 -0.326 0.000 1.194 122 S HN 0.066 nan 8.310 nan 0.000 0.419 123 P HA 0.290 nan 4.420 nan 0.000 0.284 123 P C 0.239 177.732 177.300 0.322 0.000 1.258 123 P CA -0.310 62.889 63.100 0.164 0.000 0.824 123 P CB 0.722 32.496 31.700 0.123 0.000 1.038 124 T N -2.238 112.490 114.554 0.291 0.000 2.766 124 T HA 0.053 4.403 4.350 -0.000 0.000 0.295 124 T C 1.287 176.046 174.700 0.099 0.000 1.024 124 T CA -0.241 61.985 62.100 0.209 0.000 1.018 124 T CB 0.605 69.563 68.868 0.149 0.000 1.002 124 T HN 0.559 nan 8.240 nan 0.000 0.532 125 E N 0.570 120.787 120.200 0.028 0.000 2.085 125 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 125 E C 2.305 178.931 176.600 0.043 0.000 0.994 125 E CA 1.216 57.631 56.400 0.024 0.000 0.801 125 E CB -0.659 29.037 29.700 -0.008 0.000 0.743 125 E HN 0.799 nan 8.360 nan 0.000 0.453 126 A N 0.968 123.811 122.820 0.039 0.000 1.933 126 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 126 A C 1.922 179.560 177.584 0.089 0.000 1.175 126 A CA 1.714 53.780 52.037 0.048 0.000 0.628 126 A CB -0.527 18.485 19.000 0.020 0.000 0.814 126 A HN 0.375 nan 8.150 nan 0.000 0.444 127 E N -0.360 119.894 120.200 0.090 0.000 2.153 127 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 127 E C 1.821 178.510 176.600 0.149 0.000 0.988 127 E CA 1.103 57.579 56.400 0.126 0.000 0.811 127 E CB -0.266 29.496 29.700 0.104 0.000 0.746 127 E HN 0.718 nan 8.360 nan 0.000 0.466 128 I N 0.745 121.383 120.570 0.113 0.000 2.163 128 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 128 I C 2.498 178.663 176.117 0.080 0.000 1.081 128 I CA 1.149 62.507 61.300 0.096 0.000 1.353 128 I CB -0.210 37.840 38.000 0.082 0.000 1.054 128 I HN 0.019 nan 8.210 nan 0.000 0.407 129 R N 0.130 120.671 120.500 0.068 0.000 2.080 129 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 129 R C 2.389 178.708 176.300 0.031 0.000 1.137 129 R CA 1.982 58.094 56.100 0.020 0.000 0.943 129 R CB -0.696 29.609 30.300 0.007 0.000 0.846 129 R HN 0.244 nan 8.270 nan 0.000 0.431 130 F N 0.973 120.905 119.950 -0.030 0.000 2.126 130 F HA -0.122 4.405 4.527 0.000 0.000 0.299 130 F C 2.170 177.962 175.800 -0.014 0.000 1.096 130 F CA 1.804 59.789 58.000 -0.025 0.000 1.255 130 F CB -0.433 38.559 39.000 -0.013 0.000 0.997 130 F HN 0.050 nan 8.300 nan 0.000 0.479 131 G N 0.484 109.322 108.800 0.063 0.000 2.509 131 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 131 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 131 G C 1.271 176.140 174.900 -0.051 0.000 1.124 131 G CA 0.872 45.977 45.100 0.010 0.000 0.776 131 G HN 0.622 nan 8.290 nan 0.000 0.547 132 I N -2.313 118.224 120.570 -0.055 0.000 3.877 132 I HA 0.465 4.635 4.170 -0.000 0.000 0.332 132 I C 1.730 177.786 176.117 -0.100 0.000 1.525 132 I CA -0.067 61.209 61.300 -0.039 0.000 1.146 132 I CB 0.464 38.488 38.000 0.041 0.000 1.137 132 I HN -0.089 nan 8.210 nan 0.000 0.424 133 G N 1.496 110.175 108.800 -0.201 0.000 2.470 133 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 133 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 133 G C 1.369 176.186 174.900 -0.138 0.000 1.121 133 G CA 0.713 45.681 45.100 -0.220 0.000 0.766 133 G HN 0.583 nan 8.290 nan 0.000 0.553 134 G N -0.401 108.331 108.800 -0.114 0.000 3.026 134 G HA2 0.099 4.059 3.960 -0.000 0.000 0.208 134 G HA3 0.099 4.059 3.960 -0.000 0.000 0.208 134 G C 0.394 175.291 174.900 -0.005 0.000 1.169 134 G CA -0.432 44.632 45.100 -0.059 0.000 0.788 134 G HN 0.343 nan 8.290 nan 0.000 0.533 135 N N 0.541 119.254 118.700 0.022 0.000 2.442 135 N HA 0.374 5.114 4.740 -0.000 0.000 0.274 135 N C -1.000 174.610 175.510 0.168 0.000 1.002 135 N CA -0.340 52.759 53.050 0.083 0.000 0.910 135 N CB 2.327 40.870 38.487 0.093 0.000 1.244 135 N HN -0.023 nan 8.380 nan 0.000 0.492 136 L N 1.263 122.589 121.223 0.173 0.000 2.334 136 L HA 0.505 4.845 4.340 -0.000 0.000 0.277 136 L C 0.134 177.116 176.870 0.187 0.000 1.075 136 L CA -0.678 54.304 54.840 0.238 0.000 0.804 136 L CB 1.555 43.712 42.059 0.163 0.000 1.174 136 L HN 0.480 nan 8.230 nan 0.000 0.438 137 C N 3.042 122.405 119.300 0.105 0.000 2.498 137 C HA 0.447 4.907 4.460 -0.000 0.000 0.316 137 C C 1.286 176.176 174.990 -0.167 0.000 1.209 137 C CA -0.623 58.333 59.018 -0.103 0.000 1.518 137 C CB 1.628 29.191 27.740 -0.294 0.000 2.147 137 C HN 0.874 nan 8.230 nan 0.000 0.483 138 R N 2.316 122.765 120.500 -0.085 0.000 2.223 138 R HA 0.078 4.418 4.340 -0.000 0.000 0.198 138 R C 1.474 177.711 176.300 -0.105 0.000 0.984 138 R CA 0.957 57.011 56.100 -0.076 0.000 1.018 138 R CB -0.373 29.907 30.300 -0.034 0.000 0.945 138 R HN 0.885 nan 8.270 nan 0.000 0.479 139 C N -0.657 118.570 119.300 -0.121 0.000 2.513 139 C HA 0.058 4.518 4.460 -0.000 0.000 0.292 139 C C 2.477 177.378 174.990 -0.149 0.000 1.359 139 C CA 0.953 59.909 59.018 -0.105 0.000 1.778 139 C CB -0.342 27.354 27.740 -0.073 0.000 2.180 139 C HN 0.537 nan 8.230 nan 0.000 0.509 140 T N -2.419 111.999 114.554 -0.227 0.000 3.037 140 T HA 0.308 4.658 4.350 -0.000 0.000 0.251 140 T C 1.626 176.193 174.700 -0.221 0.000 1.079 140 T CA 1.218 63.176 62.100 -0.237 0.000 1.067 140 T CB -0.185 68.528 68.868 -0.258 0.000 0.948 140 T HN 0.876 nan 8.240 nan 0.000 0.496 141 G N 1.010 109.633 108.800 -0.295 0.000 2.187 141 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.261 141 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.261 141 G C 0.579 175.457 174.900 -0.035 0.000 1.000 141 G CA 0.604 45.605 45.100 -0.164 0.000 0.718 141 G HN 0.655 nan 8.290 nan 0.000 0.519 142 Y N -2.968 117.315 120.300 -0.029 0.000 3.681 142 Y HA -0.416 4.134 4.550 0.000 0.000 0.406 142 Y C 2.128 177.998 175.900 -0.050 0.000 1.163 142 Y CA 2.690 60.772 58.100 -0.030 0.000 2.338 142 Y CB -1.759 36.696 38.460 -0.008 0.000 0.885 142 Y HN 0.582 nan 8.280 nan 0.000 0.491 143 Q N 0.636 120.483 119.800 0.079 0.000 2.061 143 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 143 Q C 1.595 177.582 176.000 -0.023 0.000 0.984 143 Q CA 2.170 57.993 55.803 0.032 0.000 0.846 143 Q CB -0.150 28.599 28.738 0.019 0.000 0.902 143 Q HN 0.619 nan 8.270 nan 0.000 0.421 144 N N -0.065 118.592 118.700 -0.072 0.000 2.409 144 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 144 N C 1.563 176.944 175.510 -0.216 0.000 1.032 144 N CA 0.752 53.728 53.050 -0.124 0.000 0.898 144 N CB -0.020 38.376 38.487 -0.151 0.000 0.971 144 N HN 0.360 nan 8.380 nan 0.000 0.441 145 I N 0.023 120.472 120.570 -0.201 0.000 2.226 145 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 145 I C 1.895 177.893 176.117 -0.197 0.000 1.100 145 I CA 0.739 61.861 61.300 -0.298 0.000 1.374 145 I CB -0.243 37.716 38.000 -0.069 0.000 1.057 145 I HN -0.089 nan 8.210 nan 0.000 0.413 146 V N 1.111 120.991 119.914 -0.056 0.000 2.287 146 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 146 V C 2.448 178.521 176.094 -0.034 0.000 1.053 146 V CA 1.881 64.172 62.300 -0.015 0.000 1.027 146 V CB -0.754 31.080 31.823 0.018 0.000 0.646 146 V HN 0.398 nan 8.190 nan 0.000 0.447 147 K N 0.243 120.609 120.400 -0.056 0.000 2.063 147 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 147 K C 2.321 178.898 176.600 -0.040 0.000 1.048 147 K CA 1.556 57.822 56.287 -0.034 0.000 0.928 147 K CB -0.474 32.004 32.500 -0.038 0.000 0.713 147 K HN 0.490 nan 8.250 nan 0.000 0.442 148 A N 1.449 124.157 122.820 -0.186 0.000 1.902 148 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 148 A C 2.106 179.676 177.584 -0.023 0.000 1.181 148 A CA 1.365 53.252 52.037 -0.251 0.000 0.623 148 A CB -0.541 17.958 19.000 -0.836 0.000 0.818 148 A HN 0.193 nan 8.150 nan 0.000 0.443 149 I N -0.840 119.719 120.570 -0.017 0.000 2.353 149 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 149 I C 2.723 178.918 176.117 0.131 0.000 1.119 149 I CA 1.135 62.507 61.300 0.119 0.000 1.417 149 I CB -0.391 37.678 38.000 0.115 0.000 1.078 149 I HN 0.424 nan 8.210 nan 0.000 0.421 150 Q N -0.102 119.761 119.800 0.105 0.000 2.084 150 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 150 Q C 2.176 178.260 176.000 0.138 0.000 0.978 150 Q CA 1.986 57.857 55.803 0.112 0.000 0.844 150 Q CB -0.362 28.423 28.738 0.078 0.000 0.898 150 Q HN 0.524 nan 8.270 nan 0.000 0.426 151 Y N 0.934 121.251 120.300 0.029 0.000 2.128 151 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 151 Y C 2.209 178.142 175.900 0.056 0.000 1.154 151 Y CA 1.579 59.700 58.100 0.036 0.000 1.149 151 Y CB -0.394 38.080 38.460 0.022 0.000 0.976 151 Y HN 0.086 nan 8.280 nan 0.000 0.505 152 A N 0.534 123.548 122.820 0.324 0.000 1.898 152 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 152 A C 2.436 180.079 177.584 0.099 0.000 1.181 152 A CA 1.861 54.041 52.037 0.238 0.000 0.620 152 A CB -1.563 17.596 19.000 0.264 0.000 0.819 152 A HN 0.633 nan 8.150 nan 0.000 0.442 153 A N -0.016 122.863 122.820 0.099 0.000 1.883 153 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 153 A C 2.507 180.104 177.584 0.022 0.000 1.186 153 A CA 2.343 54.418 52.037 0.064 0.000 0.624 153 A CB -1.066 17.986 19.000 0.087 0.000 0.822 153 A HN 1.116 nan 8.150 nan 0.000 0.444 154 A N -0.648 122.171 122.820 -0.002 0.000 1.969 154 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 154 A C 2.058 179.586 177.584 -0.094 0.000 1.169 154 A CA 2.289 54.302 52.037 -0.041 0.000 0.635 154 A CB -0.355 18.606 19.000 -0.065 0.000 0.810 154 A HN 0.433 nan 8.150 nan 0.000 0.445 155 K N 0.325 120.635 120.400 -0.150 0.000 2.025 155 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 155 K C 1.579 178.151 176.600 -0.048 0.000 1.049 155 K CA 1.552 57.755 56.287 -0.139 0.000 0.933 155 K CB -0.549 31.858 32.500 -0.156 0.000 0.714 155 K HN 0.488 nan 8.250 nan 0.000 0.438 156 I N 0.953 121.514 120.570 -0.014 0.000 2.252 156 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 156 I C 1.347 177.459 176.117 -0.008 0.000 1.102 156 I CA 1.179 62.482 61.300 0.004 0.000 1.385 156 I CB -0.283 37.730 38.000 0.022 0.000 1.064 156 I HN 0.198 nan 8.210 nan 0.000 0.414 157 N N 0.672 119.363 118.700 -0.014 0.000 2.457 157 N HA -0.008 4.732 4.740 -0.000 0.000 0.180 157 N C 1.486 176.984 175.510 -0.020 0.000 1.050 157 N CA 1.127 54.166 53.050 -0.018 0.000 0.906 157 N CB 0.089 38.565 38.487 -0.019 0.000 0.968 157 N HN 0.455 nan 8.380 nan 0.000 0.445 158 G N -0.126 108.659 108.800 -0.025 0.000 2.148 158 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 158 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 158 G C -0.233 174.655 174.900 -0.020 0.000 0.981 158 G CA 0.628 45.713 45.100 -0.025 0.000 0.670 158 G HN 0.411 nan 8.290 nan 0.000 0.528 159 V N 1.095 121.000 119.914 -0.015 0.000 2.924 159 V HA 0.698 4.818 4.120 -0.000 0.000 0.300 159 V C -2.246 173.861 176.094 0.021 0.000 1.227 159 V CA -1.172 61.128 62.300 0.001 0.000 0.954 159 V CB 2.626 34.452 31.823 0.006 0.000 1.055 159 V HN 0.145 nan 8.190 nan 0.000 0.429 160 P HA 0.335 nan 4.420 nan 0.000 0.276 160 P C -0.536 176.861 177.300 0.161 0.000 1.261 160 P CA 0.064 63.203 63.100 0.065 0.000 0.800 160 P CB 1.382 33.101 31.700 0.033 0.000 1.066 161 F N 0.012 119.956 119.950 -0.009 0.000 2.060 161 F HA 0.346 4.873 4.527 -0.000 0.000 0.218 161 F C 0.486 176.287 175.800 0.001 0.000 1.186 161 F CA 0.212 58.209 58.000 -0.004 0.000 1.281 161 F CB -0.351 38.649 39.000 -0.001 0.000 1.741 161 F HN 0.230 nan 8.300 nan 0.000 0.359 162 E N 1.037 120.973 120.200 -0.440 0.000 2.280 162 E HA 0.220 4.570 4.350 -0.000 0.000 0.261 162 E C -0.581 175.924 176.600 -0.160 0.000 1.088 162 E CA -0.595 55.554 56.400 -0.419 0.000 0.915 162 E CB 1.055 30.444 29.700 -0.518 0.000 1.141 162 E HN 0.341 nan 8.360 nan 0.000 0.433 163 E N 0.000 120.125 120.200 -0.125 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 163 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440