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 2grn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQDPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAP 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 S N -2.377 113.343 115.700 0.034 0.000 2.601 2 S HA 0.359 4.944 4.470 0.192 0.000 0.244 2 S C 1.446 176.074 174.600 0.047 0.000 1.001 2 S CA 0.223 58.452 58.200 0.048 0.000 0.984 2 S CB 0.200 63.432 63.200 0.054 0.000 0.842 2 S HN 0.638 nan 8.310 nan 0.000 0.474 3 G N 2.539 111.359 108.800 0.035 0.000 2.450 3 G HA2 -0.110 3.964 3.960 0.192 0.000 0.220 3 G HA3 -0.110 3.964 3.960 0.192 0.000 0.220 3 G C 1.166 176.086 174.900 0.033 0.000 1.130 3 G CA 0.960 46.078 45.100 0.030 0.000 0.760 3 G HN 0.595 nan 8.290 nan 0.000 0.557 4 I N 1.021 121.612 120.570 0.035 0.000 2.286 4 I HA -0.071 4.214 4.170 0.192 0.000 0.245 4 I C 3.263 179.408 176.117 0.047 0.000 1.104 4 I CA 0.808 62.125 61.300 0.028 0.000 1.397 4 I CB -0.226 37.784 38.000 0.017 0.000 1.072 4 I HN 0.227 nan 8.210 nan 0.000 0.417 5 A N 1.238 124.110 122.820 0.087 0.000 1.877 5 A HA -0.156 4.279 4.320 0.192 0.000 0.216 5 A C 2.303 179.966 177.584 0.133 0.000 1.186 5 A CA 1.406 53.550 52.037 0.180 0.000 0.620 5 A CB -0.899 18.240 19.000 0.232 0.000 0.822 5 A HN 0.368 nan 8.150 nan 0.000 0.443 6 L N -0.468 120.802 121.223 0.078 0.000 2.083 6 L HA -0.177 4.278 4.340 0.192 0.000 0.209 6 L C 2.851 179.751 176.870 0.050 0.000 1.083 6 L CA 1.424 56.295 54.840 0.053 0.000 0.752 6 L CB -0.506 41.576 42.059 0.039 0.000 0.899 6 L HN 0.332 nan 8.230 nan 0.000 0.433 7 S N -0.344 115.383 115.700 0.046 0.000 2.356 7 S HA -0.215 4.370 4.470 0.192 0.000 0.223 7 S C 2.023 176.651 174.600 0.046 0.000 1.032 7 S CA 1.529 59.752 58.200 0.037 0.000 1.005 7 S CB -0.215 63.001 63.200 0.025 0.000 0.867 7 S HN 0.323 nan 8.310 nan 0.000 0.449 8 R N 1.669 122.200 120.500 0.052 0.000 2.073 8 R HA 0.074 4.529 4.340 0.192 0.000 0.234 8 R C 2.001 178.360 176.300 0.098 0.000 1.134 8 R CA 1.487 57.623 56.100 0.061 0.000 0.952 8 R CB -1.012 29.303 30.300 0.025 0.000 0.850 8 R HN 0.388 nan 8.270 nan 0.000 0.433 9 L N 0.224 121.506 121.223 0.099 0.000 2.131 9 L HA -0.082 4.373 4.340 0.192 0.000 0.210 9 L C 2.530 179.492 176.870 0.153 0.000 1.092 9 L CA 1.296 56.172 54.840 0.061 0.000 0.759 9 L CB -0.625 41.400 42.059 -0.057 0.000 0.903 9 L HN 0.392 nan 8.230 nan 0.000 0.435 10 A N -0.769 122.112 122.820 0.101 0.000 1.933 10 A HA -0.201 4.234 4.320 0.192 0.000 0.218 10 A C 2.264 179.912 177.584 0.106 0.000 1.175 10 A CA 1.246 53.335 52.037 0.087 0.000 0.628 10 A CB -0.281 18.751 19.000 0.052 0.000 0.814 10 A HN 0.366 nan 8.150 nan 0.000 0.444 11 Q N -0.214 119.645 119.800 0.098 0.000 2.123 11 Q HA -0.094 4.361 4.340 0.192 0.000 0.199 11 Q C 1.862 177.947 176.000 0.141 0.000 0.966 11 Q CA 1.128 56.990 55.803 0.099 0.000 0.845 11 Q CB -0.375 28.406 28.738 0.071 0.000 0.907 11 Q HN 0.706 nan 8.270 nan 0.000 0.439 12 E N 0.655 120.951 120.200 0.160 0.000 2.110 12 E HA -0.191 4.274 4.350 0.192 0.000 0.193 12 E C 2.032 178.836 176.600 0.340 0.000 0.988 12 E CA 0.725 57.242 56.400 0.194 0.000 0.804 12 E CB -0.104 29.646 29.700 0.083 0.000 0.745 12 E HN 0.281 nan 8.360 nan 0.000 0.458 13 R N 1.463 122.202 120.500 0.398 0.000 2.073 13 R HA -0.131 4.324 4.340 0.192 0.000 0.234 13 R C 2.137 178.603 176.300 0.277 0.000 1.134 13 R CA 1.506 57.836 56.100 0.384 0.000 0.952 13 R CB 0.045 30.435 30.300 0.149 0.000 0.850 13 R HN -0.011 nan 8.270 nan 0.000 0.433 14 K N -0.019 120.496 120.400 0.191 0.000 2.057 14 K HA -0.082 4.352 4.320 0.192 0.000 0.207 14 K C 2.135 178.838 176.600 0.171 0.000 1.049 14 K CA 1.323 57.699 56.287 0.149 0.000 0.931 14 K CB -0.133 32.427 32.500 0.101 0.000 0.714 14 K HN 0.251 nan 8.250 nan 0.000 0.440 15 A N 1.623 124.559 122.820 0.193 0.000 1.877 15 A HA -0.199 4.236 4.320 0.192 0.000 0.216 15 A C 1.936 179.663 177.584 0.237 0.000 1.186 15 A CA 1.185 53.331 52.037 0.181 0.000 0.620 15 A CB -0.959 18.145 19.000 0.174 0.000 0.822 15 A HN 0.614 nan 8.150 nan 0.000 0.443 16 W N 0.959 122.345 121.300 0.144 0.000 2.355 16 W HA -0.175 4.601 4.660 0.193 0.000 0.309 16 W C 2.173 178.824 176.519 0.220 0.000 1.206 16 W CA 1.874 59.321 57.345 0.170 0.000 1.284 16 W CB -0.308 29.258 29.460 0.177 0.000 1.145 16 W HN 0.336 nan 8.180 nan 0.000 0.502 17 R N 0.304 121.000 120.500 0.326 0.000 2.120 17 R HA -0.170 4.285 4.340 0.192 0.000 0.234 17 R C 2.314 178.696 176.300 0.137 0.000 1.123 17 R CA 1.678 57.911 56.100 0.223 0.000 0.975 17 R CB -0.469 29.944 30.300 0.189 0.000 0.866 17 R HN 0.096 nan 8.270 nan 0.000 0.446 18 K N 0.429 120.892 120.400 0.105 0.000 2.103 18 K HA -0.107 4.327 4.320 0.192 0.000 0.204 18 K C -0.414 176.181 176.600 -0.009 0.000 1.052 18 K CA 1.336 57.652 56.287 0.048 0.000 0.945 18 K CB 0.265 32.794 32.500 0.050 0.000 0.722 18 K HN -0.017 nan 8.250 nan 0.000 0.443 19 D N -0.421 119.957 120.400 -0.037 0.000 2.871 19 D HA 0.121 4.876 4.640 0.192 0.000 0.209 19 D C -1.688 174.454 176.300 -0.262 0.000 1.292 19 D CA -0.676 53.230 54.000 -0.155 0.000 0.869 19 D CB 0.779 41.516 40.800 -0.105 0.000 1.663 19 D HN 0.327 nan 8.370 nan 0.000 0.557 20 H N 0.954 119.731 119.070 -0.489 0.000 3.017 20 H HA 0.584 5.255 4.556 0.192 0.000 0.346 20 H C -2.926 172.130 175.328 -0.454 0.000 1.286 20 H CA -1.748 53.823 56.048 -0.795 0.000 1.120 20 H CB 0.686 29.253 29.762 -1.991 0.000 1.860 20 H HN 0.169 nan 8.280 nan 0.000 0.542 21 P HA 0.055 nan 4.420 nan 0.000 0.268 21 P C -0.195 177.203 177.300 0.163 0.000 1.204 21 P CA -0.167 62.856 63.100 -0.128 0.000 0.768 21 P CB 0.562 32.047 31.700 -0.359 0.000 0.842 22 F N 2.252 122.243 119.950 0.069 0.000 2.563 22 F HA 0.309 4.952 4.527 0.193 0.000 0.363 22 F C 1.588 177.582 175.800 0.323 0.000 1.123 22 F CA 1.902 59.984 58.000 0.135 0.000 1.307 22 F CB 0.081 39.121 39.000 0.066 0.000 1.115 22 F HN 0.751 nan 8.300 nan 0.000 0.592 23 G N 3.888 112.303 108.800 -0.641 0.000 2.268 23 G HA2 -0.304 3.771 3.960 0.192 0.000 0.240 23 G HA3 -0.304 3.771 3.960 0.192 0.000 0.240 23 G C 0.117 174.976 174.900 -0.068 0.000 1.010 23 G CA 0.016 44.857 45.100 -0.431 0.000 0.618 23 G HN 0.578 nan 8.290 nan 0.000 0.516 24 F N 0.653 120.657 119.950 0.090 0.000 2.371 24 F HA 0.652 5.293 4.527 0.191 0.000 0.329 24 F C 0.703 176.711 175.800 0.347 0.000 1.107 24 F CA -0.628 57.537 58.000 0.275 0.000 1.137 24 F CB 1.824 41.110 39.000 0.477 0.000 1.214 24 F HN 0.035 nan 8.300 nan 0.000 0.536 25 V N 1.484 121.675 119.914 0.462 0.000 2.709 25 V HA 0.842 5.077 4.120 0.192 0.000 0.308 25 V C -0.843 175.346 176.094 0.159 0.000 1.062 25 V CA -1.020 61.468 62.300 0.313 0.000 0.901 25 V CB 1.696 33.602 31.823 0.139 0.000 1.003 25 V HN 0.884 nan 8.190 nan 0.000 0.425 26 A N 4.068 126.888 122.820 0.000 0.000 2.604 26 A HA 0.775 5.210 4.320 0.192 0.000 0.285 26 A C -1.054 176.440 177.584 -0.150 0.000 1.095 26 A CA -0.395 51.487 52.037 -0.258 0.000 0.842 26 A CB 1.420 19.743 19.000 -1.129 0.000 1.385 26 A HN 1.631 nan 8.150 nan 0.000 0.404 27 V N -0.220 119.631 119.914 -0.104 0.000 2.760 27 V HA 0.805 5.040 4.120 0.192 0.000 0.309 27 V C -3.222 172.550 176.094 -0.537 0.000 1.077 27 V CA -2.644 59.449 62.300 -0.345 0.000 0.910 27 V CB 1.789 33.507 31.823 -0.174 0.000 1.008 27 V HN 0.472 nan 8.190 nan 0.000 0.424 28 P HA 0.253 nan 4.420 nan 0.000 0.268 28 P C 0.439 177.504 177.300 -0.392 0.000 1.205 28 P CA 0.379 62.907 63.100 -0.952 0.000 0.771 28 P CB 0.476 31.593 31.700 -0.973 0.000 0.858 29 T N 0.650 115.070 114.554 -0.223 0.000 2.754 29 T HA 0.326 4.790 4.350 0.192 0.000 0.286 29 T C 0.123 174.756 174.700 -0.112 0.000 0.997 29 T CA -0.645 61.385 62.100 -0.117 0.000 0.982 29 T CB 0.428 69.267 68.868 -0.048 0.000 1.027 29 T HN 0.107 nan 8.240 nan 0.000 0.529 30 K N 1.698 122.054 120.400 -0.074 0.000 2.156 30 K HA 0.447 4.882 4.320 0.192 0.000 0.254 30 K C -0.083 176.493 176.600 -0.040 0.000 0.950 30 K CA -0.825 55.425 56.287 -0.061 0.000 0.849 30 K CB 1.236 33.705 32.500 -0.051 0.000 1.100 30 K HN 0.563 nan 8.250 nan 0.000 0.434 31 N N 1.576 120.256 118.700 -0.034 0.000 2.434 31 N HA 0.190 5.045 4.740 0.192 0.000 0.266 31 N C -1.741 173.758 175.510 -0.019 0.000 1.223 31 N CA -1.525 51.512 53.050 -0.022 0.000 0.972 31 N CB 0.388 38.864 38.487 -0.018 0.000 1.207 31 N HN 0.130 nan 8.380 nan 0.000 0.525 32 P HA -0.130 nan 4.420 nan 0.000 0.218 32 P C 0.481 177.774 177.300 -0.012 0.000 1.148 32 P CA 1.240 64.333 63.100 -0.011 0.000 0.822 32 P CB 0.105 31.800 31.700 -0.008 0.000 0.784 33 D N -1.868 118.525 120.400 -0.012 0.000 2.363 33 D HA 0.034 4.789 4.640 0.192 0.000 0.226 33 D C 1.465 177.757 176.300 -0.014 0.000 1.020 33 D CA 0.830 54.823 54.000 -0.011 0.000 0.892 33 D CB -0.846 39.948 40.800 -0.010 0.000 0.900 33 D HN 0.261 nan 8.370 nan 0.000 0.531 34 G N 0.074 108.863 108.800 -0.018 0.000 2.234 34 G HA2 -0.285 3.790 3.960 0.192 0.000 0.235 34 G HA3 -0.285 3.790 3.960 0.192 0.000 0.235 34 G C 0.583 175.466 174.900 -0.029 0.000 0.997 34 G CA 0.456 45.543 45.100 -0.022 0.000 0.623 34 G HN 0.791 nan 8.290 nan 0.000 0.514 35 T N -1.074 113.464 114.554 -0.027 0.000 2.860 35 T HA 0.577 5.042 4.350 0.192 0.000 0.299 35 T C 0.768 175.440 174.700 -0.047 0.000 1.045 35 T CA 0.288 62.368 62.100 -0.032 0.000 1.071 35 T CB 1.508 70.362 68.868 -0.024 0.000 0.985 35 T HN 0.560 nan 8.240 nan 0.000 0.537 36 M N 2.231 121.795 119.600 -0.060 0.000 2.217 36 M HA 0.155 4.750 4.480 0.192 0.000 0.354 36 M C 0.321 176.574 176.300 -0.078 0.000 1.225 36 M CA 0.022 55.266 55.300 -0.092 0.000 1.137 36 M CB 0.175 32.705 32.600 -0.117 0.000 1.576 36 M HN 0.854 nan 8.290 nan 0.000 0.461 37 N N 4.883 123.529 118.700 -0.091 0.000 2.699 37 N HA 0.232 5.087 4.740 0.192 0.000 0.232 37 N C 0.240 175.720 175.510 -0.051 0.000 1.027 37 N CA -0.378 52.644 53.050 -0.046 0.000 0.920 37 N CB 0.561 39.035 38.487 -0.023 0.000 1.148 37 N HN 0.815 nan 8.380 nan 0.000 0.509 38 L N 2.328 123.539 121.223 -0.020 0.000 2.549 38 L HA -0.038 4.417 4.340 0.192 0.000 0.229 38 L C 1.650 178.675 176.870 0.259 0.000 1.158 38 L CA 0.522 55.401 54.840 0.066 0.000 0.842 38 L CB -0.108 41.986 42.059 0.059 0.000 0.952 38 L HN 0.702 nan 8.230 nan 0.000 0.452 39 M N -1.256 118.457 119.600 0.189 0.000 2.556 39 M HA 0.110 4.705 4.480 0.192 0.000 0.245 39 M C 0.351 176.876 176.300 0.376 0.000 1.128 39 M CA 0.532 55.984 55.300 0.254 0.000 1.069 39 M CB -0.747 31.935 32.600 0.137 0.000 1.469 39 M HN 0.096 nan 8.290 nan 0.000 0.494 40 N N 0.081 118.997 118.700 0.360 0.000 2.549 40 N HA 0.174 5.029 4.740 0.192 0.000 0.281 40 N C -2.324 173.394 175.510 0.346 0.000 1.084 40 N CA -0.100 53.114 53.050 0.273 0.000 0.862 40 N CB 1.186 39.736 38.487 0.104 0.000 1.333 40 N HN -0.075 nan 8.380 nan 0.000 0.523 41 W N 1.429 122.737 121.300 0.013 0.000 2.606 41 W HA 0.472 5.247 4.660 0.192 0.000 0.332 41 W C 0.264 176.735 176.519 -0.081 0.000 1.052 41 W CA -0.607 56.719 57.345 -0.031 0.000 1.223 41 W CB 1.010 30.464 29.460 -0.011 0.000 1.383 41 W HN 0.227 nan 8.180 nan 0.000 0.524 42 E N 2.188 122.458 120.200 0.116 0.000 2.109 42 E HA 0.467 4.932 4.350 0.192 0.000 0.278 42 E C -0.744 175.879 176.600 0.038 0.000 0.954 42 E CA -0.362 56.063 56.400 0.042 0.000 0.779 42 E CB 0.927 30.630 29.700 0.005 0.000 1.093 42 E HN 0.265 nan 8.360 nan 0.000 0.401 43 C N 1.985 121.293 119.300 0.014 0.000 2.771 43 C HA 0.942 5.516 4.460 0.192 0.000 0.333 43 C C -0.146 174.855 174.990 0.017 0.000 1.267 43 C CA -0.666 58.356 59.018 0.005 0.000 1.721 43 C CB 1.264 28.980 27.740 -0.041 0.000 2.222 43 C HN 0.806 nan 8.230 nan 0.000 0.485 44 A N 0.885 123.732 122.820 0.046 0.000 2.459 44 A HA 0.828 5.263 4.320 0.192 0.000 0.296 44 A C -1.321 176.254 177.584 -0.014 0.000 1.039 44 A CA -0.251 51.804 52.037 0.030 0.000 0.698 44 A CB 0.644 19.647 19.000 0.005 0.000 1.261 44 A HN 0.775 nan 8.150 nan 0.000 0.405 45 I N 4.073 124.631 120.570 -0.020 0.000 2.389 45 I HA 0.400 4.684 4.170 0.192 0.000 0.288 45 I C -2.293 173.716 176.117 -0.181 0.000 0.999 45 I CA -2.233 58.929 61.300 -0.229 0.000 1.129 45 I CB 2.706 40.739 38.000 0.055 0.000 1.288 45 I HN 0.435 nan 8.210 nan 0.000 0.444 46 P HA 0.155 nan 4.420 nan 0.000 0.284 46 P C 0.028 177.352 177.300 0.040 0.000 1.253 46 P CA -0.140 62.837 63.100 -0.205 0.000 0.800 46 P CB 1.169 32.714 31.700 -0.259 0.000 0.961 47 G N 2.873 111.821 108.800 0.246 0.000 2.491 47 G HA2 0.044 4.119 3.960 0.192 0.000 0.238 47 G HA3 0.044 4.119 3.960 0.192 0.000 0.238 47 G C -0.195 174.862 174.900 0.261 0.000 1.277 47 G CA -0.366 45.000 45.100 0.444 0.000 0.851 47 G HN 0.523 nan 8.290 nan 0.000 0.573 48 K N 1.230 121.778 120.400 0.248 0.000 2.339 48 K HA 0.134 4.569 4.320 0.192 0.000 0.286 48 K C 0.717 177.440 176.600 0.204 0.000 1.050 48 K CA -0.397 56.012 56.287 0.203 0.000 0.956 48 K CB 0.438 33.039 32.500 0.169 0.000 0.990 48 K HN 0.459 nan 8.250 nan 0.000 0.475 49 K N 2.370 122.874 120.400 0.174 0.000 2.485 49 K HA -0.027 4.407 4.320 0.192 0.000 0.277 49 K C 0.637 177.321 176.600 0.140 0.000 0.990 49 K CA 1.385 57.762 56.287 0.150 0.000 0.994 49 K CB 0.254 32.833 32.500 0.132 0.000 0.906 49 K HN 0.867 nan 8.250 nan 0.000 0.488 50 G N 1.918 110.795 108.800 0.129 0.000 2.195 50 G HA2 -0.265 3.810 3.960 0.192 0.000 0.246 50 G HA3 -0.265 3.810 3.960 0.192 0.000 0.246 50 G C 0.080 175.063 174.900 0.138 0.000 0.984 50 G CA 0.461 45.631 45.100 0.116 0.000 0.633 50 G HN 0.842 nan 8.290 nan 0.000 0.525 51 T N -2.423 112.241 114.554 0.184 0.000 2.942 51 T HA 0.755 5.220 4.350 0.192 0.000 0.289 51 T C -1.273 173.568 174.700 0.234 0.000 1.044 51 T CA -0.998 61.247 62.100 0.242 0.000 1.023 51 T CB 2.952 72.025 68.868 0.342 0.000 1.123 51 T HN -0.046 nan 8.240 nan 0.000 0.512 52 P HA 0.039 nan 4.420 nan 0.000 0.239 52 P C 0.130 177.410 177.300 -0.033 0.000 1.184 52 P CA 0.535 63.654 63.100 0.032 0.000 0.760 52 P CB -0.149 31.510 31.700 -0.068 0.000 0.884 53 W N 0.588 121.975 121.300 0.145 0.000 3.197 53 W HA 0.229 4.999 4.660 0.183 0.000 0.274 53 W C 1.020 177.694 176.519 0.258 0.000 1.297 53 W CA -0.289 57.199 57.345 0.238 0.000 1.662 53 W CB -0.341 29.238 29.460 0.198 0.000 1.106 53 W HN -0.012 nan 8.180 nan 0.000 0.663 54 E N 0.346 120.747 120.200 0.334 0.000 2.442 54 E HA 0.217 4.681 4.350 0.192 0.000 0.262 54 E C 1.460 178.152 176.600 0.152 0.000 1.004 54 E CA 1.321 57.855 56.400 0.224 0.000 0.928 54 E CB 0.355 30.153 29.700 0.163 0.000 0.937 54 E HN 0.295 nan 8.360 nan 0.000 0.446 55 G N 2.524 111.387 108.800 0.105 0.000 2.225 55 G HA2 -0.243 3.832 3.960 0.192 0.000 0.254 55 G HA3 -0.243 3.832 3.960 0.192 0.000 0.254 55 G C 0.357 175.243 174.900 -0.023 0.000 0.988 55 G CA 0.016 45.141 45.100 0.042 0.000 0.625 55 G HN 0.855 nan 8.290 nan 0.000 0.527 56 G N -0.489 108.281 108.800 -0.051 0.000 2.412 56 G HA2 0.650 4.725 3.960 0.192 0.000 0.318 56 G HA3 0.650 4.725 3.960 0.192 0.000 0.318 56 G C -0.618 173.882 174.900 -0.667 0.000 1.146 56 G CA -0.460 44.419 45.100 -0.369 0.000 0.882 56 G HN 0.791 nan 8.290 nan 0.000 0.501 57 L N 2.304 123.101 121.223 -0.709 0.000 2.345 57 L HA 0.556 5.011 4.340 0.192 0.000 0.274 57 L C -1.486 175.029 176.870 -0.592 0.000 0.999 57 L CA -0.717 53.817 54.840 -0.509 0.000 0.849 57 L CB 0.752 42.675 42.059 -0.226 0.000 1.220 57 L HN 0.385 nan 8.230 nan 0.000 0.422 58 F N 4.263 124.211 119.950 -0.003 0.000 2.371 58 F HA 0.436 5.081 4.527 0.196 0.000 0.363 58 F C 0.697 176.535 175.800 0.063 0.000 1.122 58 F CA -0.620 57.357 58.000 -0.038 0.000 1.129 58 F CB 0.848 39.838 39.000 -0.016 0.000 1.173 58 F HN 0.275 nan 8.300 nan 0.000 0.489 59 K N 5.070 125.539 120.400 0.115 0.000 2.218 59 K HA 0.730 5.165 4.320 0.192 0.000 0.276 59 K C -0.543 176.140 176.600 0.139 0.000 1.022 59 K CA -0.594 55.748 56.287 0.093 0.000 0.946 59 K CB 1.276 33.791 32.500 0.024 0.000 1.000 59 K HN 0.700 nan 8.250 nan 0.000 0.468 60 L N -1.168 120.057 121.223 0.003 0.000 2.540 60 L HA 0.619 5.073 4.340 0.192 0.000 0.256 60 L C -1.149 175.645 176.870 -0.125 0.000 1.001 60 L CA -1.278 53.478 54.840 -0.140 0.000 0.843 60 L CB 2.057 43.809 42.059 -0.511 0.000 1.436 60 L HN 0.509 nan 8.230 nan 0.000 0.410 61 R N 2.073 122.486 120.500 -0.144 0.000 2.514 61 R HA 0.750 5.205 4.340 0.192 0.000 0.301 61 R C -1.384 174.800 176.300 -0.193 0.000 0.962 61 R CA -0.707 55.327 56.100 -0.110 0.000 0.882 61 R CB 1.734 31.990 30.300 -0.074 0.000 1.143 61 R HN 0.848 nan 8.270 nan 0.000 0.452 62 M N 5.999 125.487 119.600 -0.186 0.000 2.114 62 M HA 0.352 4.947 4.480 0.192 0.000 0.332 62 M C -1.145 174.893 176.300 -0.436 0.000 1.014 62 M CA -0.559 54.499 55.300 -0.403 0.000 0.956 62 M CB 1.741 34.048 32.600 -0.489 0.000 1.551 62 M HN 0.353 nan 8.290 nan 0.000 0.427 63 L N 3.912 124.813 121.223 -0.537 0.000 2.313 63 L HA 0.619 5.074 4.340 0.192 0.000 0.283 63 L C -1.137 175.357 176.870 -0.627 0.000 1.013 63 L CA -0.524 54.084 54.840 -0.388 0.000 0.816 63 L CB 1.110 43.035 42.059 -0.223 0.000 1.236 63 L HN 0.520 nan 8.230 nan 0.000 0.419 64 F N 1.811 121.609 119.950 -0.255 0.000 2.450 64 F HA 0.479 5.124 4.527 0.197 0.000 0.332 64 F C 0.544 176.244 175.800 -0.166 0.000 1.093 64 F CA -0.752 57.051 58.000 -0.329 0.000 1.003 64 F CB 1.298 39.987 39.000 -0.519 0.000 1.151 64 F HN 0.299 nan 8.300 nan 0.000 0.474 65 K N 1.170 121.590 120.400 0.034 0.000 2.090 65 K HA 0.153 4.588 4.320 0.192 0.000 0.250 65 K C 0.084 176.748 176.600 0.107 0.000 1.004 65 K CA -0.710 55.601 56.287 0.040 0.000 0.919 65 K CB 0.819 33.317 32.500 -0.003 0.000 1.045 65 K HN 0.513 nan 8.250 nan 0.000 0.471 66 D N 1.375 121.819 120.400 0.074 0.000 2.265 66 D HA -0.158 4.597 4.640 0.192 0.000 0.208 66 D C 0.964 177.322 176.300 0.097 0.000 0.977 66 D CA 1.314 55.362 54.000 0.081 0.000 0.871 66 D CB -0.018 40.811 40.800 0.049 0.000 0.925 66 D HN 0.561 nan 8.370 nan 0.000 0.485 67 D N -0.804 119.654 120.400 0.096 0.000 2.325 67 D HA -0.133 4.622 4.640 0.192 0.000 0.225 67 D C 0.444 176.825 176.300 0.136 0.000 1.096 67 D CA -0.566 53.488 54.000 0.090 0.000 0.844 67 D CB -0.846 39.987 40.800 0.057 0.000 0.925 67 D HN 0.150 nan 8.370 nan 0.000 0.513 68 Y N 2.908 123.241 120.300 0.054 0.000 2.597 68 Y HA 0.145 4.810 4.550 0.191 0.000 0.336 68 Y C -1.628 174.334 175.900 0.104 0.000 1.216 68 Y CA -1.600 56.557 58.100 0.094 0.000 1.463 68 Y CB 0.924 39.463 38.460 0.132 0.000 1.303 68 Y HN -0.138 nan 8.280 nan 0.000 0.576 69 P HA 0.081 nan 4.420 nan 0.000 0.253 69 P C 0.336 177.747 177.300 0.185 0.000 1.459 69 P CA 0.388 63.216 63.100 -0.452 0.000 0.908 69 P CB 0.344 31.674 31.700 -0.617 0.000 1.470 70 S N -0.142 115.642 115.700 0.140 0.000 2.402 70 S HA -0.022 4.563 4.470 0.192 0.000 0.229 70 S C 1.206 175.970 174.600 0.274 0.000 1.021 70 S CA 0.775 59.092 58.200 0.196 0.000 0.974 70 S CB -0.202 63.057 63.200 0.098 0.000 0.800 70 S HN 0.464 nan 8.310 nan 0.000 0.484 71 S N 1.389 117.160 115.700 0.118 0.000 2.578 71 S HA 0.621 5.206 4.470 0.192 0.000 0.301 71 S C -3.076 171.136 174.600 -0.646 0.000 1.091 71 S CA -1.794 56.303 58.200 -0.171 0.000 1.032 71 S CB 1.952 65.089 63.200 -0.104 0.000 1.064 71 S HN 0.012 nan 8.310 nan 0.000 0.508 72 P HA 0.431 nan 4.420 nan 0.000 0.278 72 P C -2.744 174.074 177.300 -0.803 0.000 1.258 72 P CA -1.742 60.345 63.100 -1.688 0.000 0.811 72 P CB -0.117 30.817 31.700 -1.277 0.000 1.063 73 P HA 0.268 nan 4.420 nan 0.000 0.279 73 P C -0.718 176.218 177.300 -0.607 0.000 1.252 73 P CA -0.371 62.224 63.100 -0.842 0.000 0.811 73 P CB 0.920 31.797 31.700 -1.373 0.000 1.035 74 K N 1.274 121.354 120.400 -0.534 0.000 2.211 74 K HA 0.400 4.835 4.320 0.192 0.000 0.275 74 K C -1.311 175.064 176.600 -0.375 0.000 1.024 74 K CA -0.473 55.595 56.287 -0.366 0.000 0.887 74 K CB 0.234 32.571 32.500 -0.272 0.000 1.084 74 K HN 0.434 nan 8.250 nan 0.000 0.463 75 C N 4.692 123.801 119.300 -0.319 0.000 2.281 75 C HA 0.479 5.054 4.460 0.192 0.000 0.325 75 C C -0.781 174.038 174.990 -0.286 0.000 1.282 75 C CA -0.913 57.903 59.018 -0.337 0.000 1.640 75 C CB 0.113 27.634 27.740 -0.365 0.000 2.288 75 C HN 0.772 nan 8.230 nan 0.000 0.507 76 K N 2.502 122.739 120.400 -0.272 0.000 2.507 76 K HA 0.478 4.913 4.320 0.192 0.000 0.252 76 K C -1.108 175.390 176.600 -0.170 0.000 0.943 76 K CA -0.367 55.817 56.287 -0.171 0.000 0.808 76 K CB 1.596 34.044 32.500 -0.088 0.000 1.142 76 K HN 0.423 nan 8.250 nan 0.000 0.426 77 F N 2.211 122.133 119.950 -0.046 0.000 2.529 77 F HA 0.062 4.698 4.527 0.181 0.000 0.365 77 F C 0.627 176.406 175.800 -0.035 0.000 1.102 77 F CA 0.379 58.350 58.000 -0.048 0.000 1.271 77 F CB 0.665 39.635 39.000 -0.050 0.000 1.120 77 F HN 0.364 nan 8.300 nan 0.000 0.579 78 E N 5.269 125.566 120.200 0.162 0.000 2.279 78 E HA 0.260 4.725 4.350 0.192 0.000 0.252 78 E C -2.376 174.251 176.600 0.045 0.000 0.894 78 E CA -1.892 54.559 56.400 0.085 0.000 0.785 78 E CB 1.663 31.391 29.700 0.046 0.000 1.237 78 E HN 0.301 nan 8.360 nan 0.000 0.418 79 P HA 0.284 nan 4.420 nan 0.000 0.277 79 P C -2.659 174.709 177.300 0.114 0.000 1.271 79 P CA -1.733 61.430 63.100 0.104 0.000 0.795 79 P CB -0.033 31.771 31.700 0.174 0.000 1.101 80 P HA 0.154 nan 4.420 nan 0.000 0.267 80 P C -0.387 176.993 177.300 0.134 0.000 1.200 80 P CA 0.552 63.747 63.100 0.158 0.000 0.772 80 P CB 0.300 32.093 31.700 0.154 0.000 0.855 81 L N 2.390 123.652 121.223 0.065 0.000 2.334 81 L HA 0.458 4.913 4.340 0.192 0.000 0.272 81 L C 0.228 177.205 176.870 0.177 0.000 1.020 81 L CA -1.012 53.852 54.840 0.041 0.000 0.812 81 L CB 0.876 42.738 42.059 -0.328 0.000 1.264 81 L HN 0.295 nan 8.230 nan 0.000 0.439 82 F N 3.472 123.483 119.950 0.102 0.000 2.462 82 F HA 0.298 4.944 4.527 0.198 0.000 0.360 82 F C -0.177 175.764 175.800 0.235 0.000 1.134 82 F CA 0.312 58.384 58.000 0.119 0.000 1.148 82 F CB -0.289 38.732 39.000 0.035 0.000 1.147 82 F HN 0.329 nan 8.300 nan 0.000 0.550 83 H N 7.122 126.048 119.070 -0.239 0.000 3.140 83 H HA 0.201 4.867 4.556 0.183 0.000 0.336 83 H C -2.619 172.611 175.328 -0.164 0.000 1.142 83 H CA -1.309 54.674 56.048 -0.109 0.000 1.308 83 H CB 2.428 32.185 29.762 -0.008 0.000 1.970 83 H HN 0.216 nan 8.280 nan 0.000 0.521 84 P HA -0.062 nan 4.420 nan 0.000 0.218 84 P C 0.081 177.335 177.300 -0.077 0.000 1.148 84 P CA 1.508 64.466 63.100 -0.237 0.000 0.822 84 P CB 0.275 31.746 31.700 -0.382 0.000 0.784 85 N N -1.737 117.074 118.700 0.186 0.000 2.251 85 N HA 0.129 4.984 4.740 0.192 0.000 0.217 85 N C -0.872 174.630 175.510 -0.012 0.000 1.124 85 N CA -0.084 53.000 53.050 0.057 0.000 0.843 85 N CB 0.491 39.031 38.487 0.088 0.000 1.024 85 N HN -0.082 nan 8.380 nan 0.000 0.501 86 V N 1.638 121.577 119.914 0.042 0.000 2.409 86 V HA 0.265 4.500 4.120 0.192 0.000 0.291 86 V C -0.367 175.744 176.094 0.029 0.000 1.020 86 V CA -0.935 61.396 62.300 0.052 0.000 0.848 86 V CB 0.352 32.250 31.823 0.124 0.000 0.990 86 V HN 0.139 nan 8.190 nan 0.000 0.430 87 Y N 5.991 126.327 120.300 0.060 0.000 2.511 87 Y HA 0.120 4.669 4.550 -0.001 0.000 0.347 87 Y C -1.109 174.828 175.900 0.061 0.000 1.257 87 Y CA -0.936 57.189 58.100 0.042 0.000 1.469 87 Y CB 0.202 38.673 38.460 0.020 0.000 1.353 87 Y HN 0.470 nan 8.280 nan 0.000 0.617 88 P HA -0.162 nan 4.420 nan 0.000 0.222 88 P C 1.238 178.625 177.300 0.145 0.000 1.147 88 P CA 2.068 65.270 63.100 0.170 0.000 0.790 88 P CB 0.120 31.904 31.700 0.141 0.000 0.780 89 S N -2.161 113.624 115.700 0.141 0.000 2.489 89 S HA 0.145 4.730 4.470 0.192 0.000 0.228 89 S C 1.775 176.437 174.600 0.104 0.000 0.995 89 S CA 0.975 59.224 58.200 0.082 0.000 0.934 89 S CB -1.002 62.204 63.200 0.011 0.000 0.771 89 S HN 0.270 nan 8.310 nan 0.000 0.522 90 G N 0.099 108.998 108.800 0.164 0.000 2.231 90 G HA2 -0.195 3.880 3.960 0.192 0.000 0.206 90 G HA3 -0.195 3.880 3.960 0.192 0.000 0.206 90 G C 0.179 175.188 174.900 0.181 0.000 0.996 90 G CA -0.073 45.140 45.100 0.188 0.000 0.645 90 G HN 0.581 nan 8.290 nan 0.000 0.498 91 T N 2.056 116.707 114.554 0.162 0.000 2.867 91 T HA 0.425 4.890 4.350 0.192 0.000 0.297 91 T C 0.696 175.508 174.700 0.186 0.000 0.989 91 T CA 0.452 62.633 62.100 0.135 0.000 1.159 91 T CB 1.707 70.654 68.868 0.133 0.000 0.928 91 T HN 0.623 nan 8.240 nan 0.000 0.538 92 V N 3.464 123.400 119.914 0.038 0.000 2.509 92 V HA 0.298 4.533 4.120 0.192 0.000 0.284 92 V C 0.445 176.531 176.094 -0.013 0.000 1.047 92 V CA -0.961 61.343 62.300 0.005 0.000 0.952 92 V CB 1.155 32.916 31.823 -0.104 0.000 0.988 92 V HN 0.987 nan 8.190 nan 0.000 0.469 93 C N 5.841 125.120 119.300 -0.035 0.000 2.329 93 C HA 0.843 5.418 4.460 0.192 0.000 0.329 93 C C -0.169 174.797 174.990 -0.041 0.000 1.275 93 C CA -0.428 58.569 59.018 -0.036 0.000 1.726 93 C CB 0.397 28.085 27.740 -0.086 0.000 2.291 93 C HN 0.741 nan 8.230 nan 0.000 0.514 94 L N 2.369 123.577 121.223 -0.024 0.000 2.545 94 L HA 0.356 4.811 4.340 0.192 0.000 0.258 94 L C 0.990 177.868 176.870 0.014 0.000 0.942 94 L CA 0.278 55.111 54.840 -0.011 0.000 0.855 94 L CB 1.973 44.023 42.059 -0.015 0.000 1.374 94 L HN 0.689 nan 8.230 nan 0.000 0.411 95 S N 2.647 118.359 115.700 0.020 0.000 2.370 95 S HA -0.161 4.424 4.470 0.192 0.000 0.226 95 S C 1.684 176.331 174.600 0.078 0.000 1.033 95 S CA 2.060 60.282 58.200 0.038 0.000 1.011 95 S CB -0.487 62.729 63.200 0.027 0.000 0.852 95 S HN 0.688 nan 8.310 nan 0.000 0.457 96 I N -1.135 119.488 120.570 0.088 0.000 3.083 96 I HA 0.056 4.341 4.170 0.192 0.000 0.273 96 I C 1.079 177.364 176.117 0.280 0.000 1.297 96 I CA 1.148 62.546 61.300 0.162 0.000 1.452 96 I CB -0.363 37.712 38.000 0.125 0.000 1.078 96 I HN 0.146 nan 8.210 nan 0.000 0.484 97 L N 1.072 122.379 121.223 0.140 0.000 2.741 97 L HA 0.375 4.830 4.340 0.192 0.000 0.237 97 L C -0.071 176.795 176.870 -0.007 0.000 1.178 97 L CA 0.126 54.992 54.840 0.042 0.000 0.973 97 L CB -0.001 42.030 42.059 -0.047 0.000 1.255 97 L HN 0.253 nan 8.230 nan 0.000 0.498 98 E N 0.192 120.442 120.200 0.083 0.000 2.185 98 E HA 0.091 4.556 4.350 0.192 0.000 0.261 98 E C 0.181 176.857 176.600 0.127 0.000 0.879 98 E CA -0.220 56.211 56.400 0.052 0.000 0.756 98 E CB 2.095 31.821 29.700 0.043 0.000 1.152 98 E HN 0.072 nan 8.360 nan 0.000 0.416 99 E N 2.246 122.489 120.200 0.072 0.000 2.097 99 E HA -0.250 4.215 4.350 0.192 0.000 0.196 99 E C 0.755 177.436 176.600 0.135 0.000 1.000 99 E CA 1.962 58.450 56.400 0.147 0.000 0.804 99 E CB 0.216 29.948 29.700 0.054 0.000 0.740 99 E HN 0.537 nan 8.360 nan 0.000 0.454 100 D N -1.217 119.229 120.400 0.076 0.000 2.328 100 D HA 0.026 4.781 4.640 0.192 0.000 0.226 100 D C 0.894 177.226 176.300 0.054 0.000 1.066 100 D CA 0.222 54.256 54.000 0.057 0.000 0.861 100 D CB 0.388 41.208 40.800 0.033 0.000 0.912 100 D HN -0.058 nan 8.370 nan 0.000 0.521 101 K N -0.421 120.023 120.400 0.074 0.000 4.643 101 K HA 0.269 4.704 4.320 0.192 0.000 0.226 101 K C 0.397 177.037 176.600 0.066 0.000 1.147 101 K CA -0.104 56.219 56.287 0.060 0.000 1.941 101 K CB 0.213 32.746 32.500 0.055 0.000 2.803 101 K HN -0.214 nan 8.250 nan 0.000 0.590 102 D N 0.023 120.472 120.400 0.081 0.000 2.363 102 D HA -0.011 4.744 4.640 0.192 0.000 0.214 102 D C -0.557 175.791 176.300 0.080 0.000 1.093 102 D CA -0.149 53.885 54.000 0.057 0.000 0.837 102 D CB 0.164 40.986 40.800 0.037 0.000 0.948 102 D HN 0.283 nan 8.370 nan 0.000 0.507 103 W N 2.374 123.668 121.300 -0.009 0.000 2.210 103 W HA 0.206 4.982 4.660 0.194 0.000 0.330 103 W C -0.578 175.936 176.519 -0.008 0.000 1.334 103 W CA 0.094 57.436 57.345 -0.006 0.000 1.227 103 W CB 0.568 30.027 29.460 -0.001 0.000 1.178 103 W HN -0.257 nan 8.180 nan 0.000 0.560 104 R N 5.971 125.729 120.500 -1.237 0.000 2.574 104 R HA 0.186 4.640 4.340 0.192 0.000 0.288 104 R C -1.767 173.688 176.300 -1.407 0.000 1.004 104 R CA -1.692 53.825 56.100 -0.972 0.000 0.895 104 R CB 2.119 32.119 30.300 -0.500 0.000 1.191 104 R HN 0.176 nan 8.270 nan 0.000 0.444 105 P HA -0.290 nan 4.420 nan 0.000 0.219 105 P C 0.832 177.884 177.300 -0.413 0.000 1.151 105 P CA 1.725 64.577 63.100 -0.414 0.000 0.850 105 P CB 0.302 31.892 31.700 -0.182 0.000 0.784 106 A N -1.257 121.318 122.820 -0.409 0.000 2.016 106 A HA -0.027 4.408 4.320 0.192 0.000 0.217 106 A C 1.121 178.559 177.584 -0.243 0.000 1.162 106 A CA 0.132 52.013 52.037 -0.260 0.000 0.662 106 A CB -1.112 17.771 19.000 -0.195 0.000 0.812 106 A HN 0.106 nan 8.150 nan 0.000 0.450 107 I N 2.284 122.601 120.570 -0.421 0.000 2.906 107 I HA -0.065 4.220 4.170 0.192 0.000 0.302 107 I C 1.144 177.261 176.117 0.000 0.000 1.220 107 I CA 0.476 61.630 61.300 -0.243 0.000 1.441 107 I CB 0.316 38.102 38.000 -0.357 0.000 1.336 107 I HN 0.412 nan 8.210 nan 0.000 0.565 108 T N 3.200 117.787 114.554 0.055 0.000 2.927 108 T HA 0.447 4.912 4.350 0.192 0.000 0.281 108 T C 1.188 175.965 174.700 0.128 0.000 0.998 108 T CA -0.799 61.367 62.100 0.111 0.000 1.019 108 T CB 1.577 70.501 68.868 0.093 0.000 1.061 108 T HN 0.429 nan 8.240 nan 0.000 0.518 109 I N 0.502 121.127 120.570 0.090 0.000 2.286 109 I HA -0.100 4.185 4.170 0.192 0.000 0.248 109 I C 2.815 178.966 176.117 0.058 0.000 1.115 109 I CA 1.329 62.619 61.300 -0.016 0.000 1.392 109 I CB -0.350 37.505 38.000 -0.242 0.000 1.065 109 I HN 0.803 nan 8.210 nan 0.000 0.418 110 K N 1.038 121.564 120.400 0.210 0.000 2.063 110 K HA -0.248 4.187 4.320 0.192 0.000 0.208 110 K C 2.118 178.786 176.600 0.114 0.000 1.048 110 K CA 1.645 58.103 56.287 0.285 0.000 0.928 110 K CB -0.053 32.603 32.500 0.261 0.000 0.713 110 K HN 0.382 nan 8.250 nan 0.000 0.442 111 Q N 0.380 120.231 119.800 0.086 0.000 2.084 111 Q HA -0.148 4.307 4.340 0.192 0.000 0.202 111 Q C 2.246 178.281 176.000 0.059 0.000 0.978 111 Q CA 1.745 57.581 55.803 0.055 0.000 0.844 111 Q CB -0.144 28.620 28.738 0.045 0.000 0.898 111 Q HN 0.393 nan 8.270 nan 0.000 0.426 112 I N 0.656 121.268 120.570 0.069 0.000 2.142 112 I HA -0.313 3.972 4.170 0.192 0.000 0.240 112 I C 2.241 178.381 176.117 0.039 0.000 1.078 112 I CA 1.210 62.538 61.300 0.047 0.000 1.343 112 I CB -0.335 37.677 38.000 0.020 0.000 1.046 112 I HN 0.211 nan 8.210 nan 0.000 0.405 113 L N 0.153 121.413 121.223 0.062 0.000 2.083 113 L HA -0.229 4.226 4.340 0.192 0.000 0.209 113 L C 2.532 179.552 176.870 0.251 0.000 1.083 113 L CA 1.308 56.250 54.840 0.170 0.000 0.752 113 L CB -0.501 41.718 42.059 0.266 0.000 0.899 113 L HN 0.302 nan 8.230 nan 0.000 0.433 114 L N -0.672 120.620 121.223 0.114 0.000 2.109 114 L HA -0.087 4.368 4.340 0.192 0.000 0.207 114 L C 2.661 179.595 176.870 0.106 0.000 1.086 114 L CA 1.132 56.035 54.840 0.105 0.000 0.760 114 L CB -0.962 41.099 42.059 0.003 0.000 0.910 114 L HN 0.298 nan 8.230 nan 0.000 0.437 115 G N 0.388 109.229 108.800 0.067 0.000 2.418 115 G HA2 -0.219 3.856 3.960 0.192 0.000 0.217 115 G HA3 -0.219 3.856 3.960 0.192 0.000 0.217 115 G C 1.573 176.486 174.900 0.022 0.000 1.158 115 G CA 0.627 45.751 45.100 0.039 0.000 0.771 115 G HN 0.276 nan 8.290 nan 0.000 0.545 116 I N 0.222 120.807 120.570 0.026 0.000 2.252 116 I HA -0.192 4.093 4.170 0.192 0.000 0.245 116 I C 2.841 178.949 176.117 -0.016 0.000 1.102 116 I CA 1.338 62.629 61.300 -0.014 0.000 1.385 116 I CB -0.266 37.717 38.000 -0.028 0.000 1.064 116 I HN 0.268 nan 8.210 nan 0.000 0.414 117 Q N 1.222 121.074 119.800 0.086 0.000 2.084 117 Q HA -0.297 4.158 4.340 0.192 0.000 0.202 117 Q C 2.164 178.148 176.000 -0.026 0.000 0.978 117 Q CA 2.029 57.874 55.803 0.070 0.000 0.844 117 Q CB -0.098 28.814 28.738 0.290 0.000 0.898 117 Q HN 0.513 nan 8.270 nan 0.000 0.426 118 E N -0.064 120.147 120.200 0.019 0.000 2.110 118 E HA -0.215 4.250 4.350 0.192 0.000 0.193 118 E C 2.072 178.642 176.600 -0.050 0.000 0.988 118 E CA 0.972 57.373 56.400 0.002 0.000 0.804 118 E CB -0.105 29.611 29.700 0.027 0.000 0.745 118 E HN 0.372 nan 8.360 nan 0.000 0.458 119 L N 1.042 122.217 121.223 -0.080 0.000 2.131 119 L HA -0.155 4.300 4.340 0.192 0.000 0.210 119 L C 2.077 178.857 176.870 -0.150 0.000 1.092 119 L CA 1.300 56.083 54.840 -0.095 0.000 0.759 119 L CB -0.316 41.666 42.059 -0.128 0.000 0.903 119 L HN 0.227 nan 8.230 nan 0.000 0.435 120 L N -0.416 120.558 121.223 -0.414 0.000 1.978 120 L HA -0.289 4.166 4.340 0.192 0.000 0.218 120 L C 2.073 178.599 176.870 -0.573 0.000 1.075 120 L CA 2.116 56.421 54.840 -0.892 0.000 0.767 120 L CB -0.698 40.514 42.059 -1.411 0.000 0.890 120 L HN 0.402 nan 8.230 nan 0.000 0.434 121 N N -0.995 117.515 118.700 -0.317 0.000 2.336 121 N HA -0.051 4.804 4.740 0.192 0.000 0.189 121 N C -0.128 175.481 175.510 0.165 0.000 1.113 121 N CA 0.328 53.441 53.050 0.105 0.000 0.858 121 N CB 0.512 39.106 38.487 0.179 0.000 0.970 121 N HN 0.172 nan 8.380 nan 0.000 0.471 122 E N 1.185 121.436 120.200 0.084 0.000 3.303 122 E HA 0.237 4.702 4.350 0.192 0.000 0.215 122 E C -2.558 174.067 176.600 0.042 0.000 1.181 122 E CA -1.595 54.848 56.400 0.072 0.000 0.998 122 E CB 1.109 30.839 29.700 0.050 0.000 1.312 122 E HN 0.364 nan 8.360 nan 0.000 0.412 123 P HA 0.035 nan 4.420 nan 0.000 0.272 123 P C -0.029 177.200 177.300 -0.118 0.000 1.230 123 P CA -0.397 62.662 63.100 -0.068 0.000 0.788 123 P CB 0.837 32.310 31.700 -0.378 0.000 0.949 124 N N 2.091 120.740 118.700 -0.085 0.000 2.767 124 N HA 0.081 4.936 4.740 0.192 0.000 0.238 124 N C 1.017 176.457 175.510 -0.118 0.000 1.083 124 N CA -0.325 52.676 53.050 -0.081 0.000 0.964 124 N CB -0.576 37.882 38.487 -0.048 0.000 1.252 124 N HN 0.137 nan 8.380 nan 0.000 0.512 125 I N 1.509 121.987 120.570 -0.153 0.000 2.756 125 I HA -0.154 4.131 4.170 0.192 0.000 0.262 125 I C 1.376 177.513 176.117 0.034 0.000 1.225 125 I CA 0.840 62.082 61.300 -0.097 0.000 1.472 125 I CB -0.815 37.089 38.000 -0.159 0.000 1.094 125 I HN 0.546 nan 8.210 nan 0.000 0.454 126 Q N 0.311 120.101 119.800 -0.017 0.000 2.230 126 Q HA -0.104 4.351 4.340 0.192 0.000 0.202 126 Q C 0.431 176.383 176.000 -0.079 0.000 0.963 126 Q CA 0.901 56.691 55.803 -0.022 0.000 0.866 126 Q CB -0.059 28.668 28.738 -0.019 0.000 0.931 126 Q HN 0.340 nan 8.270 nan 0.000 0.452 127 D N 0.256 120.596 120.400 -0.101 0.000 2.468 127 D HA 0.159 4.914 4.640 0.192 0.000 0.272 127 D C -2.655 173.542 176.300 -0.172 0.000 1.221 127 D CA -2.140 51.780 54.000 -0.134 0.000 0.860 127 D CB 0.840 41.586 40.800 -0.090 0.000 1.190 127 D HN -0.081 nan 8.370 nan 0.000 0.509 128 P HA 0.225 nan 4.420 nan 0.000 0.274 128 P C -0.032 177.100 177.300 -0.280 0.000 1.231 128 P CA -0.319 62.632 63.100 -0.248 0.000 0.790 128 P CB 2.004 33.496 31.700 -0.348 0.000 0.951 129 A N 2.229 124.855 122.820 -0.323 0.000 2.288 129 A HA 0.106 4.541 4.320 0.192 0.000 0.216 129 A C 0.851 178.244 177.584 -0.319 0.000 1.199 129 A CA 0.362 52.050 52.037 -0.582 0.000 0.891 129 A CB -0.162 18.244 19.000 -0.991 0.000 0.923 129 A HN 0.714 nan 8.150 nan 0.000 0.500 130 Q N -2.660 117.047 119.800 -0.155 0.000 2.345 130 Q HA 0.765 5.220 4.340 0.192 0.000 0.275 130 Q C 0.173 176.174 176.000 0.002 0.000 1.063 130 Q CA -0.304 55.480 55.803 -0.031 0.000 0.819 130 Q CB 1.849 30.593 28.738 0.010 0.000 1.356 130 Q HN 0.047 nan 8.270 nan 0.000 0.418 131 A N 1.607 124.453 122.820 0.044 0.000 1.897 131 A HA -0.185 4.250 4.320 0.192 0.000 0.215 131 A C 1.872 179.543 177.584 0.145 0.000 1.181 131 A CA 1.701 53.792 52.037 0.089 0.000 0.620 131 A CB -0.550 18.496 19.000 0.077 0.000 0.821 131 A HN 0.948 nan 8.150 nan 0.000 0.443 132 E N 0.586 120.865 120.200 0.132 0.000 2.012 132 E HA -0.140 4.325 4.350 0.192 0.000 0.197 132 E C 2.030 178.744 176.600 0.189 0.000 1.007 132 E CA 2.076 58.587 56.400 0.184 0.000 0.816 132 E CB -0.557 29.281 29.700 0.229 0.000 0.762 132 E HN 0.426 nan 8.360 nan 0.000 0.451 133 A N -0.569 122.250 122.820 -0.002 0.000 1.933 133 A HA -0.177 4.258 4.320 0.192 0.000 0.218 133 A C 2.285 179.842 177.584 -0.045 0.000 1.175 133 A CA 1.689 53.541 52.037 -0.308 0.000 0.628 133 A CB -1.124 17.442 19.000 -0.723 0.000 0.814 133 A HN 0.595 nan 8.150 nan 0.000 0.444 134 Y N 1.238 121.467 120.300 -0.118 0.000 2.145 134 Y HA -0.201 4.471 4.550 0.203 0.000 0.286 134 Y C 2.634 178.535 175.900 0.002 0.000 1.145 134 Y CA 2.405 60.442 58.100 -0.106 0.000 1.148 134 Y CB -0.774 37.623 38.460 -0.105 0.000 0.981 134 Y HN 0.300 nan 8.280 nan 0.000 0.507 135 T N 1.389 115.982 114.554 0.065 0.000 2.684 135 T HA -0.215 4.250 4.350 0.192 0.000 0.267 135 T C 1.985 176.675 174.700 -0.015 0.000 1.036 135 T CA 2.203 64.308 62.100 0.008 0.000 1.148 135 T CB -0.491 68.448 68.868 0.118 0.000 0.863 135 T HN 0.373 nan 8.240 nan 0.000 0.436 136 I N -0.301 120.333 120.570 0.105 0.000 2.252 136 I HA -0.156 4.129 4.170 0.192 0.000 0.245 136 I C 2.256 178.429 176.117 0.094 0.000 1.102 136 I CA 1.411 62.812 61.300 0.169 0.000 1.385 136 I CB -0.431 37.806 38.000 0.394 0.000 1.064 136 I HN 0.229 nan 8.210 nan 0.000 0.414 137 Y N 1.107 121.317 120.300 -0.151 0.000 2.165 137 Y HA -0.347 4.320 4.550 0.195 0.000 0.286 137 Y C 2.691 178.377 175.900 -0.356 0.000 1.155 137 Y CA 1.893 59.703 58.100 -0.482 0.000 1.164 137 Y CB -0.272 37.678 38.460 -0.850 0.000 0.978 137 Y HN 0.195 nan 8.280 nan 0.000 0.513 138 C N -0.084 119.104 119.300 -0.187 0.000 2.467 138 C HA -0.086 4.489 4.460 0.192 0.000 0.279 138 C C 2.400 177.290 174.990 -0.168 0.000 1.347 138 C CA 1.050 59.935 59.018 -0.222 0.000 1.748 138 C CB -0.897 26.612 27.740 -0.386 0.000 1.977 138 C HN 0.618 nan 8.230 nan 0.000 0.501 139 Q N -0.321 119.406 119.800 -0.121 0.000 2.376 139 Q HA 0.106 4.561 4.340 0.192 0.000 0.206 139 Q C 0.415 176.378 176.000 -0.062 0.000 0.921 139 Q CA 0.585 56.345 55.803 -0.071 0.000 0.911 139 Q CB 0.276 28.994 28.738 -0.033 0.000 1.032 139 Q HN 0.469 nan 8.270 nan 0.000 0.510 140 N N 0.084 118.745 118.700 -0.064 0.000 2.839 140 N HA 0.081 4.936 4.740 0.192 0.000 0.230 140 N C -0.253 175.228 175.510 -0.048 0.000 1.388 140 N CA 0.039 53.061 53.050 -0.046 0.000 0.747 140 N CB 0.821 39.304 38.487 -0.006 0.000 1.411 140 N HN -0.093 nan 8.380 nan 0.000 0.556 141 R N 1.352 121.772 120.500 -0.132 0.000 2.091 141 R HA 0.006 4.461 4.340 0.192 0.000 0.238 141 R C 1.226 177.521 176.300 -0.010 0.000 1.136 141 R CA 1.827 57.830 56.100 -0.163 0.000 0.959 141 R CB -0.660 29.484 30.300 -0.259 0.000 0.856 141 R HN 0.356 nan 8.270 nan 0.000 0.437 142 V N 0.666 120.568 119.914 -0.019 0.000 2.343 142 V HA -0.197 4.038 4.120 0.192 0.000 0.247 142 V C 2.275 178.375 176.094 0.010 0.000 1.051 142 V CA 2.159 64.458 62.300 -0.003 0.000 1.036 142 V CB -0.565 31.248 31.823 -0.017 0.000 0.654 142 V HN 0.401 nan 8.190 nan 0.000 0.451 143 E N -0.303 119.909 120.200 0.019 0.000 2.106 143 E HA -0.245 4.220 4.350 0.192 0.000 0.192 143 E C 2.029 178.658 176.600 0.049 0.000 0.984 143 E CA 1.558 57.966 56.400 0.014 0.000 0.806 143 E CB -0.540 29.173 29.700 0.020 0.000 0.750 143 E HN 0.670 nan 8.360 nan 0.000 0.458 144 Y N 1.349 121.654 120.300 0.008 0.000 2.128 144 Y HA -0.190 4.471 4.550 0.185 0.000 0.284 144 Y C 1.910 177.854 175.900 0.074 0.000 1.154 144 Y CA 2.228 60.397 58.100 0.115 0.000 1.149 144 Y CB -0.105 38.414 38.460 0.099 0.000 0.976 144 Y HN 0.029 nan 8.280 nan 0.000 0.505 145 E N 0.694 120.927 120.200 0.055 0.000 2.153 145 E HA -0.223 4.242 4.350 0.192 0.000 0.194 145 E C 2.111 178.612 176.600 -0.166 0.000 0.988 145 E CA 1.326 57.683 56.400 -0.072 0.000 0.811 145 E CB -0.375 29.345 29.700 0.034 0.000 0.746 145 E HN 0.550 nan 8.360 nan 0.000 0.466 146 K N 0.989 121.315 120.400 -0.123 0.000 2.057 146 K HA -0.120 4.315 4.320 0.192 0.000 0.207 146 K C 2.148 178.616 176.600 -0.220 0.000 1.049 146 K CA 1.138 57.340 56.287 -0.142 0.000 0.931 146 K CB 0.067 32.505 32.500 -0.104 0.000 0.714 146 K HN -0.042 nan 8.250 nan 0.000 0.440 147 R N 0.005 120.332 120.500 -0.289 0.000 2.092 147 R HA -0.057 4.398 4.340 0.192 0.000 0.231 147 R C 2.278 178.312 176.300 -0.444 0.000 1.119 147 R CA 1.103 56.943 56.100 -0.434 0.000 0.970 147 R CB -0.190 29.680 30.300 -0.716 0.000 0.864 147 R HN 0.041 nan 8.270 nan 0.000 0.440 148 V N 1.113 120.740 119.914 -0.478 0.000 2.358 148 V HA -0.234 4.001 4.120 0.192 0.000 0.246 148 V C 2.304 178.083 176.094 -0.525 0.000 1.047 148 V CA 1.695 63.612 62.300 -0.639 0.000 1.035 148 V CB -0.435 30.877 31.823 -0.853 0.000 0.658 148 V HN 0.295 nan 8.190 nan 0.000 0.452 149 R N 0.103 120.392 120.500 -0.352 0.000 2.081 149 R HA -0.110 4.345 4.340 0.192 0.000 0.235 149 R C 2.439 178.632 176.300 -0.177 0.000 1.131 149 R CA 1.458 57.424 56.100 -0.223 0.000 0.960 149 R CB -0.619 29.591 30.300 -0.150 0.000 0.856 149 R HN 0.529 nan 8.270 nan 0.000 0.436 150 A N 1.123 123.825 122.820 -0.197 0.000 1.933 150 A HA -0.247 4.188 4.320 0.192 0.000 0.218 150 A C 2.113 179.593 177.584 -0.172 0.000 1.175 150 A CA 1.455 53.387 52.037 -0.175 0.000 0.628 150 A CB -0.478 18.406 19.000 -0.194 0.000 0.814 150 A HN 0.396 nan 8.150 nan 0.000 0.444 151 Q N -0.637 119.059 119.800 -0.175 0.000 2.119 151 Q HA -0.047 4.408 4.340 0.192 0.000 0.201 151 Q C 2.121 178.187 176.000 0.110 0.000 0.972 151 Q CA 1.348 57.113 55.803 -0.063 0.000 0.847 151 Q CB -0.323 28.414 28.738 -0.003 0.000 0.903 151 Q HN 0.586 nan 8.270 nan 0.000 0.433 152 A N 1.115 123.978 122.820 0.072 0.000 1.898 152 A HA -0.185 4.250 4.320 0.192 0.000 0.216 152 A C 2.025 179.642 177.584 0.055 0.000 1.181 152 A CA 1.591 53.753 52.037 0.209 0.000 0.620 152 A CB -0.453 18.629 19.000 0.137 0.000 0.819 152 A HN 0.341 nan 8.150 nan 0.000 0.442 153 K N -0.187 120.195 120.400 -0.030 0.000 2.097 153 K HA -0.131 4.304 4.320 0.192 0.000 0.205 153 K C 2.150 178.684 176.600 -0.110 0.000 1.050 153 K CA 1.512 57.762 56.287 -0.062 0.000 0.938 153 K CB -0.125 32.331 32.500 -0.074 0.000 0.718 153 K HN 0.472 nan 8.250 nan 0.000 0.442 154 K N -0.250 120.035 120.400 -0.192 0.000 2.147 154 K HA -0.120 4.315 4.320 0.192 0.000 0.205 154 K C 0.518 176.861 176.600 -0.429 0.000 1.049 154 K CA 1.163 57.232 56.287 -0.362 0.000 0.936 154 K CB 0.052 32.215 32.500 -0.562 0.000 0.722 154 K HN 0.045 nan 8.250 nan 0.000 0.446 155 F N 1.093 121.014 119.950 -0.049 0.000 2.730 155 F HA 0.343 4.984 4.527 0.189 0.000 0.295 155 F C 0.338 176.023 175.800 -0.190 0.000 1.143 155 F CA -0.754 57.180 58.000 -0.109 0.000 1.367 155 F CB 0.019 38.945 39.000 -0.123 0.000 0.970 155 F HN -0.053 nan 8.300 nan 0.000 0.514 156 A N 0.840 123.648 122.820 -0.020 0.000 2.477 156 A HA 0.431 4.866 4.320 0.192 0.000 0.246 156 A C -1.536 176.030 177.584 -0.030 0.000 1.078 156 A CA -1.079 50.931 52.037 -0.046 0.000 0.770 156 A CB -0.384 18.593 19.000 -0.038 0.000 1.011 156 A HN 0.137 nan 8.150 nan 0.000 0.494 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 157 P CB 0.000 31.681 31.700 -0.032 0.000 0.726