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 1qsp_1_B DATA FIRST_RESID 3 DATA SEQUENCE TIPSEIINWT ILNEIISMDD DDSDFSKGLI IQFIDQAQTT FAQMQRQLDG DATA SEQUENCE EKNLTELDNL GHFLKGSSAA LGLQRIAWVC ERIQNLGRKM EHFFPNKTEL DATA SEQUENCE VNTLSDKSII NGINIDEDDE EIKIQVDDKD ENSIYLILIA KALNQSRLEF DATA SEQUENCE KLARIELSKY YNTNL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.538 174.700 -0.270 0.000 1.109 3 T CA 0.000 62.143 62.100 0.072 0.000 1.349 3 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 4 I N 3.459 123.444 120.570 -0.974 0.000 2.648 4 I HA 0.259 4.429 4.170 0.000 0.000 0.284 4 I C -1.919 173.831 176.117 -0.613 0.000 1.153 4 I CA -1.737 58.649 61.300 -1.524 0.000 1.426 4 I CB 0.948 37.926 38.000 -1.703 0.000 1.381 4 I HN 0.378 nan 8.210 nan 0.000 0.571 5 P HA 0.088 nan 4.420 nan 0.000 0.269 5 P C -0.096 177.094 177.300 -0.184 0.000 1.215 5 P CA -0.112 62.870 63.100 -0.196 0.000 0.780 5 P CB 0.723 32.354 31.700 -0.114 0.000 0.898 6 S N -0.401 115.227 115.700 -0.121 0.000 2.446 6 S HA -0.026 4.444 4.470 0.000 0.000 0.225 6 S C 0.366 174.928 174.600 -0.063 0.000 1.016 6 S CA 0.912 59.057 58.200 -0.093 0.000 0.943 6 S CB -0.272 62.891 63.200 -0.063 0.000 0.786 6 S HN 0.549 nan 8.310 nan 0.000 0.508 7 E N 0.435 120.603 120.200 -0.052 0.000 2.266 7 E HA 0.386 4.736 4.350 0.000 0.000 0.277 7 E C 0.698 177.263 176.600 -0.060 0.000 1.018 7 E CA -0.180 56.200 56.400 -0.034 0.000 0.840 7 E CB 0.732 30.426 29.700 -0.011 0.000 1.082 7 E HN 0.071 nan 8.360 nan 0.000 0.395 8 I N 1.362 121.902 120.570 -0.050 0.000 2.286 8 I HA -0.070 4.100 4.170 0.000 0.000 0.245 8 I C 0.545 176.577 176.117 -0.142 0.000 1.104 8 I CA 0.986 62.248 61.300 -0.064 0.000 1.397 8 I CB 0.112 38.094 38.000 -0.031 0.000 1.072 8 I HN 0.372 nan 8.210 nan 0.000 0.417 9 I N 1.087 121.520 120.570 -0.227 0.000 2.406 9 I HA 0.151 4.321 4.170 0.000 0.000 0.290 9 I C -0.277 175.538 176.117 -0.502 0.000 0.999 9 I CA -0.617 60.398 61.300 -0.474 0.000 1.124 9 I CB 1.358 38.837 38.000 -0.867 0.000 1.289 9 I HN 0.036 nan 8.210 nan 0.000 0.441 10 N N 5.824 124.283 118.700 -0.402 0.000 2.415 10 N HA 0.055 4.795 4.740 0.000 0.000 0.250 10 N C 0.406 175.733 175.510 -0.304 0.000 1.127 10 N CA 0.029 52.929 53.050 -0.251 0.000 0.945 10 N CB 0.433 38.826 38.487 -0.157 0.000 1.196 10 N HN 0.540 nan 8.380 nan 0.000 0.499 11 W N 2.056 123.315 121.300 -0.068 0.000 2.392 11 W HA -0.101 4.559 4.660 0.000 0.000 0.279 11 W C 2.055 178.536 176.519 -0.062 0.000 1.225 11 W CA 0.518 57.815 57.345 -0.081 0.000 1.233 11 W CB -0.097 29.317 29.460 -0.076 0.000 1.122 11 W HN 0.435 nan 8.180 nan 0.000 0.561 12 T N 0.798 115.426 114.554 0.123 0.000 2.720 12 T HA -0.240 4.110 4.350 0.000 0.000 0.268 12 T C 1.672 176.395 174.700 0.037 0.000 1.037 12 T CA 1.625 63.769 62.100 0.073 0.000 1.144 12 T CB -0.384 68.509 68.868 0.042 0.000 0.864 12 T HN 0.108 nan 8.240 nan 0.000 0.444 13 I N 0.070 120.631 120.570 -0.015 0.000 2.206 13 I HA -0.053 4.117 4.170 0.000 0.000 0.239 13 I C 2.359 178.452 176.117 -0.040 0.000 1.078 13 I CA 0.733 62.010 61.300 -0.039 0.000 1.367 13 I CB -0.379 37.570 38.000 -0.085 0.000 1.078 13 I HN 0.132 nan 8.210 nan 0.000 0.413 14 L N 1.396 122.553 121.223 -0.111 0.000 2.042 14 L HA -0.242 4.098 4.340 0.000 0.000 0.210 14 L C 2.180 179.076 176.870 0.043 0.000 1.076 14 L CA 1.865 56.636 54.840 -0.116 0.000 0.749 14 L CB -0.975 40.856 42.059 -0.380 0.000 0.893 14 L HN 0.233 nan 8.230 nan 0.000 0.432 15 N N -0.304 118.487 118.700 0.152 0.000 2.149 15 N HA -0.192 4.548 4.740 0.000 0.000 0.188 15 N C 1.692 177.266 175.510 0.107 0.000 1.019 15 N CA 1.385 54.531 53.050 0.161 0.000 0.857 15 N CB -0.179 38.404 38.487 0.159 0.000 0.997 15 N HN 0.455 nan 8.380 nan 0.000 0.426 16 E N 0.554 120.803 120.200 0.081 0.000 2.077 16 E HA -0.106 4.244 4.350 0.000 0.000 0.193 16 E C 2.069 178.734 176.600 0.107 0.000 0.989 16 E CA 0.595 57.040 56.400 0.076 0.000 0.800 16 E CB -0.255 29.477 29.700 0.054 0.000 0.746 16 E HN 0.320 nan 8.360 nan 0.000 0.452 17 I N 1.161 121.798 120.570 0.112 0.000 2.315 17 I HA -0.208 3.963 4.170 0.000 0.000 0.248 17 I C 2.358 178.627 176.117 0.252 0.000 1.117 17 I CA 0.847 62.260 61.300 0.189 0.000 1.404 17 I CB -0.299 37.752 38.000 0.085 0.000 1.071 17 I HN 0.038 nan 8.210 nan 0.000 0.419 18 I N -0.566 120.114 120.570 0.184 0.000 2.493 18 I HA -0.246 3.924 4.170 0.000 0.000 0.254 18 I C 2.384 178.617 176.117 0.193 0.000 1.160 18 I CA 0.804 62.231 61.300 0.212 0.000 1.445 18 I CB -0.352 37.759 38.000 0.184 0.000 1.086 18 I HN 0.116 nan 8.210 nan 0.000 0.433 19 S N 0.829 116.617 115.700 0.147 0.000 2.387 19 S HA -0.154 4.316 4.470 0.000 0.000 0.230 19 S C 1.758 176.417 174.600 0.097 0.000 1.035 19 S CA 1.356 59.618 58.200 0.104 0.000 1.014 19 S CB -0.221 63.024 63.200 0.075 0.000 0.836 19 S HN 0.427 nan 8.310 nan 0.000 0.466 20 M N 1.099 120.774 119.600 0.125 0.000 2.691 20 M HA 0.044 4.524 4.480 0.000 0.000 0.227 20 M C 0.379 176.735 176.300 0.092 0.000 1.120 20 M CA 0.471 55.794 55.300 0.038 0.000 1.034 20 M CB -0.292 32.246 32.600 -0.103 0.000 1.675 20 M HN 0.042 nan 8.290 nan 0.000 0.514 21 D N 0.836 121.347 120.400 0.184 0.000 2.333 21 D HA -0.064 4.576 4.640 0.000 0.000 0.208 21 D C 1.409 177.777 176.300 0.112 0.000 0.984 21 D CA 0.618 54.737 54.000 0.198 0.000 0.873 21 D CB 0.039 40.978 40.800 0.232 0.000 0.935 21 D HN 0.287 nan 8.370 nan 0.000 0.521 22 D N 1.151 121.596 120.400 0.076 0.000 2.116 22 D HA -0.140 4.500 4.640 0.000 0.000 0.193 22 D C 0.741 177.061 176.300 0.034 0.000 0.998 22 D CA 1.109 55.138 54.000 0.049 0.000 0.836 22 D CB 0.012 40.832 40.800 0.033 0.000 0.951 22 D HN 0.258 nan 8.370 nan 0.000 0.449 23 D N -0.158 120.251 120.400 0.016 0.000 2.424 23 D HA 0.069 4.709 4.640 0.000 0.000 0.220 23 D C -0.346 175.959 176.300 0.008 0.000 1.150 23 D CA 0.065 54.068 54.000 0.004 0.000 0.831 23 D CB 0.719 41.508 40.800 -0.018 0.000 0.981 23 D HN 0.051 nan 8.370 nan 0.000 0.500 24 D N -0.501 119.923 120.400 0.040 0.000 2.881 24 D HA 0.042 4.682 4.640 0.000 0.000 0.238 24 D C 0.871 177.256 176.300 0.142 0.000 1.368 24 D CA -0.148 53.895 54.000 0.071 0.000 0.871 24 D CB 0.350 41.164 40.800 0.024 0.000 1.516 24 D HN -0.327 nan 8.370 nan 0.000 0.544 25 S N 0.655 116.423 115.700 0.114 0.000 2.381 25 S HA -0.194 4.276 4.470 0.000 0.000 0.230 25 S C 1.135 175.829 174.600 0.156 0.000 1.052 25 S CA 1.267 59.543 58.200 0.126 0.000 1.068 25 S CB 0.056 63.309 63.200 0.089 0.000 0.918 25 S HN 0.504 nan 8.310 nan 0.000 0.448 26 D N -0.265 120.221 120.400 0.142 0.000 2.328 26 D HA 0.195 4.835 4.640 0.000 0.000 0.221 26 D C 1.121 177.505 176.300 0.138 0.000 1.072 26 D CA -0.115 53.954 54.000 0.115 0.000 0.850 26 D CB -0.113 40.729 40.800 0.070 0.000 0.922 26 D HN 0.289 nan 8.370 nan 0.000 0.516 27 F N 2.773 122.760 119.950 0.061 0.000 2.011 27 F HA -0.325 4.202 4.527 0.000 0.000 0.296 27 F C 2.555 178.393 175.800 0.063 0.000 1.144 27 F CA 2.287 60.321 58.000 0.056 0.000 1.185 27 F CB -0.637 38.397 39.000 0.056 0.000 0.961 27 F HN -0.004 nan 8.300 nan 0.000 0.485 28 S N -0.009 115.636 115.700 -0.091 0.000 2.359 28 S HA -0.314 4.156 4.470 0.000 0.000 0.224 28 S C 2.203 176.712 174.600 -0.152 0.000 1.035 28 S CA 1.568 59.670 58.200 -0.164 0.000 1.018 28 S CB -0.991 62.313 63.200 0.174 0.000 0.876 28 S HN 0.568 nan 8.310 nan 0.000 0.448 29 K N 1.499 121.828 120.400 -0.118 0.000 2.063 29 K HA -0.081 4.239 4.320 0.000 0.000 0.208 29 K C 2.307 178.761 176.600 -0.244 0.000 1.048 29 K CA 1.451 57.507 56.287 -0.385 0.000 0.928 29 K CB -1.013 31.267 32.500 -0.368 0.000 0.713 29 K HN 0.506 nan 8.250 nan 0.000 0.442 30 G N 1.147 109.852 108.800 -0.158 0.000 2.418 30 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 30 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 30 G C 1.346 176.166 174.900 -0.133 0.000 1.158 30 G CA 0.582 45.614 45.100 -0.114 0.000 0.771 30 G HN 0.158 nan 8.290 nan 0.000 0.545 31 L N 0.842 121.929 121.223 -0.227 0.000 2.042 31 L HA -0.032 4.308 4.340 0.000 0.000 0.210 31 L C 2.807 179.628 176.870 -0.081 0.000 1.076 31 L CA 0.945 55.667 54.840 -0.197 0.000 0.749 31 L CB -0.563 41.290 42.059 -0.343 0.000 0.893 31 L HN 0.128 nan 8.230 nan 0.000 0.432 32 I N -0.815 119.697 120.570 -0.097 0.000 2.179 32 I HA -0.284 3.887 4.170 0.000 0.000 0.242 32 I C 2.579 178.733 176.117 0.061 0.000 1.088 32 I CA 1.433 62.730 61.300 -0.006 0.000 1.357 32 I CB -0.894 37.060 38.000 -0.078 0.000 1.051 32 I HN 0.203 nan 8.210 nan 0.000 0.409 33 I N 0.371 120.923 120.570 -0.029 0.000 2.264 33 I HA -0.344 3.826 4.170 0.000 0.000 0.248 33 I C 2.705 178.834 176.117 0.020 0.000 1.111 33 I CA 1.319 62.614 61.300 -0.009 0.000 1.382 33 I CB -0.312 37.660 38.000 -0.047 0.000 1.060 33 I HN 0.390 nan 8.210 nan 0.000 0.418 34 Q N 0.577 120.387 119.800 0.018 0.000 2.079 34 Q HA -0.258 4.082 4.340 0.000 0.000 0.200 34 Q C 2.297 178.324 176.000 0.045 0.000 0.974 34 Q CA 1.823 57.639 55.803 0.023 0.000 0.840 34 Q CB -0.155 28.593 28.738 0.017 0.000 0.898 34 Q HN 0.486 nan 8.270 nan 0.000 0.430 35 F N 1.039 120.968 119.950 -0.036 0.000 2.134 35 F HA -0.215 4.312 4.527 0.000 0.000 0.299 35 F C 1.816 177.631 175.800 0.024 0.000 1.097 35 F CA 1.017 58.998 58.000 -0.031 0.000 1.264 35 F CB -0.158 38.818 39.000 -0.039 0.000 1.001 35 F HN 0.068 nan 8.300 nan 0.000 0.479 36 I N 0.707 121.290 120.570 0.022 0.000 2.208 36 I HA -0.324 3.846 4.170 0.000 0.000 0.245 36 I C 2.379 178.459 176.117 -0.061 0.000 1.097 36 I CA 1.902 63.255 61.300 0.088 0.000 1.363 36 I CB -1.427 36.673 38.000 0.167 0.000 1.051 36 I HN 0.333 nan 8.210 nan 0.000 0.413 37 D N 0.550 120.906 120.400 -0.074 0.000 2.097 37 D HA -0.211 4.430 4.640 0.000 0.000 0.195 37 D C 2.110 178.305 176.300 -0.176 0.000 0.989 37 D CA 1.325 55.274 54.000 -0.086 0.000 0.827 37 D CB 0.189 40.961 40.800 -0.046 0.000 0.966 37 D HN 0.451 nan 8.370 nan 0.000 0.456 38 Q N 0.196 119.865 119.800 -0.218 0.000 2.084 38 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 38 Q C 2.290 178.038 176.000 -0.419 0.000 0.978 38 Q CA 1.367 57.042 55.803 -0.213 0.000 0.844 38 Q CB -0.117 28.570 28.738 -0.085 0.000 0.898 38 Q HN 0.267 nan 8.270 nan 0.000 0.426 39 A N 0.956 123.306 122.820 -0.783 0.000 1.883 39 A HA -0.278 4.042 4.320 0.000 0.000 0.217 39 A C 1.966 178.858 177.584 -1.153 0.000 1.186 39 A CA 1.652 52.950 52.037 -1.231 0.000 0.624 39 A CB -0.545 17.412 19.000 -1.738 0.000 0.822 39 A HN 0.341 nan 8.150 nan 0.000 0.444 40 Q N -1.054 118.351 119.800 -0.658 0.000 2.124 40 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 40 Q C 2.146 178.022 176.000 -0.206 0.000 0.977 40 Q CA 1.954 57.581 55.803 -0.294 0.000 0.850 40 Q CB -0.277 28.429 28.738 -0.053 0.000 0.901 40 Q HN 0.699 nan 8.270 nan 0.000 0.429 41 T N -0.213 114.206 114.554 -0.225 0.000 2.857 41 T HA -0.096 4.254 4.350 0.000 0.000 0.266 41 T C 1.831 176.434 174.700 -0.162 0.000 1.048 41 T CA 1.569 63.577 62.100 -0.153 0.000 1.139 41 T CB -0.258 68.527 68.868 -0.138 0.000 0.874 41 T HN 0.317 nan 8.240 nan 0.000 0.455 42 T N 1.921 116.321 114.554 -0.256 0.000 2.777 42 T HA 0.003 4.353 4.350 0.000 0.000 0.266 42 T C 1.550 176.201 174.700 -0.081 0.000 1.040 42 T CA 0.821 62.802 62.100 -0.198 0.000 1.141 42 T CB -0.401 68.341 68.868 -0.211 0.000 0.868 42 T HN 0.232 nan 8.240 nan 0.000 0.444 43 F N 1.986 121.851 119.950 -0.140 0.000 2.134 43 F HA 0.086 4.613 4.527 0.000 0.000 0.299 43 F C 2.705 178.455 175.800 -0.083 0.000 1.097 43 F CA 0.109 58.036 58.000 -0.121 0.000 1.264 43 F CB -1.445 37.460 39.000 -0.158 0.000 1.001 43 F HN 0.155 nan 8.300 nan 0.000 0.479 44 A N -0.314 122.565 122.820 0.099 0.000 1.933 44 A HA -0.217 4.103 4.320 0.000 0.000 0.218 44 A C 2.172 179.765 177.584 0.014 0.000 1.175 44 A CA 1.603 53.664 52.037 0.040 0.000 0.628 44 A CB -0.762 18.243 19.000 0.009 0.000 0.814 44 A HN 0.476 nan 8.150 nan 0.000 0.444 45 Q N -1.033 118.764 119.800 -0.005 0.000 2.123 45 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 45 Q C 2.191 178.189 176.000 -0.002 0.000 0.966 45 Q CA 1.425 57.216 55.803 -0.020 0.000 0.845 45 Q CB -0.265 28.441 28.738 -0.053 0.000 0.907 45 Q HN 0.705 nan 8.270 nan 0.000 0.439 46 M N 0.251 119.867 119.600 0.026 0.000 2.117 46 M HA -0.222 4.258 4.480 0.000 0.000 0.262 46 M C 2.278 178.585 176.300 0.012 0.000 1.065 46 M CA 1.405 56.723 55.300 0.030 0.000 1.114 46 M CB -0.172 32.472 32.600 0.073 0.000 1.361 46 M HN 0.109 nan 8.290 nan 0.000 0.408 47 Q N 0.852 120.663 119.800 0.019 0.000 2.084 47 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 47 Q C 1.923 177.921 176.000 -0.003 0.000 0.978 47 Q CA 1.868 57.672 55.803 0.002 0.000 0.844 47 Q CB -0.275 28.467 28.738 0.006 0.000 0.898 47 Q HN 0.442 nan 8.270 nan 0.000 0.426 48 R N -0.731 119.767 120.500 -0.002 0.000 2.096 48 R HA -0.165 4.175 4.340 0.000 0.000 0.235 48 R C 2.029 178.323 176.300 -0.010 0.000 1.127 48 R CA 1.443 57.538 56.100 -0.008 0.000 0.968 48 R CB -0.107 30.186 30.300 -0.012 0.000 0.861 48 R HN 0.238 nan 8.270 nan 0.000 0.440 49 Q N 0.855 120.649 119.800 -0.010 0.000 2.020 49 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 49 Q C 2.320 178.315 176.000 -0.009 0.000 0.982 49 Q CA 1.632 57.428 55.803 -0.011 0.000 0.838 49 Q CB -0.340 28.391 28.738 -0.012 0.000 0.899 49 Q HN 0.432 nan 8.270 nan 0.000 0.423 50 L N 0.948 122.165 121.223 -0.009 0.000 2.079 50 L HA -0.219 4.121 4.340 0.000 0.000 0.210 50 L C 1.575 178.440 176.870 -0.007 0.000 1.081 50 L CA 1.187 56.022 54.840 -0.010 0.000 0.752 50 L CB -0.338 41.711 42.059 -0.017 0.000 0.896 50 L HN 0.130 nan 8.230 nan 0.000 0.433 51 D N -0.887 119.508 120.400 -0.008 0.000 2.348 51 D HA 0.037 4.677 4.640 0.000 0.000 0.211 51 D C 1.377 177.674 176.300 -0.005 0.000 0.998 51 D CA 0.921 54.917 54.000 -0.006 0.000 0.873 51 D CB 0.401 41.197 40.800 -0.006 0.000 0.925 51 D HN 0.345 nan 8.370 nan 0.000 0.524 52 G N 1.111 109.907 108.800 -0.006 0.000 2.930 52 G HA2 -0.003 3.957 3.960 0.000 0.000 0.209 52 G HA3 -0.003 3.957 3.960 0.000 0.000 0.209 52 G C 0.958 175.854 174.900 -0.006 0.000 2.018 52 G CA -0.045 45.051 45.100 -0.007 0.000 0.751 52 G HN 0.189 nan 8.290 nan 0.000 0.770 53 E N 0.524 120.719 120.200 -0.008 0.000 2.418 53 E HA 0.036 4.386 4.350 0.000 0.000 0.197 53 E C 0.046 176.642 176.600 -0.006 0.000 1.026 53 E CA 0.611 57.006 56.400 -0.008 0.000 0.862 53 E CB -0.273 29.420 29.700 -0.011 0.000 0.799 53 E HN 0.429 nan 8.360 nan 0.000 0.518 54 K N 1.218 121.615 120.400 -0.005 0.000 3.148 54 K HA -0.175 4.145 4.320 0.000 0.000 0.267 54 K C -0.477 176.120 176.600 -0.004 0.000 0.996 54 K CA 0.593 56.879 56.287 -0.002 0.000 0.737 54 K CB -1.660 30.844 32.500 0.005 0.000 1.308 54 K HN 0.244 nan 8.250 nan 0.000 0.470 55 N N 1.537 120.230 118.700 -0.011 0.000 2.420 55 N HA 0.129 4.869 4.740 0.000 0.000 0.249 55 N C 0.854 176.350 175.510 -0.023 0.000 1.033 55 N CA -0.141 52.898 53.050 -0.018 0.000 0.944 55 N CB 0.699 39.174 38.487 -0.021 0.000 1.113 55 N HN 0.223 nan 8.380 nan 0.000 0.502 56 L N 2.259 123.464 121.223 -0.029 0.000 2.191 56 L HA -0.139 4.202 4.340 0.000 0.000 0.212 56 L C 1.909 178.750 176.870 -0.047 0.000 1.103 56 L CA 0.985 55.800 54.840 -0.042 0.000 0.769 56 L CB -0.327 41.690 42.059 -0.070 0.000 0.908 56 L HN 0.495 nan 8.230 nan 0.000 0.438 57 T N -1.172 113.355 114.554 -0.045 0.000 2.777 57 T HA -0.131 4.219 4.350 0.000 0.000 0.266 57 T C 1.839 176.519 174.700 -0.034 0.000 1.040 57 T CA 0.940 63.013 62.100 -0.045 0.000 1.141 57 T CB -0.036 68.806 68.868 -0.044 0.000 0.868 57 T HN 0.240 nan 8.240 nan 0.000 0.444 58 E N 1.051 121.233 120.200 -0.029 0.000 2.106 58 E HA 0.008 4.358 4.350 0.000 0.000 0.192 58 E C 2.283 178.875 176.600 -0.013 0.000 0.984 58 E CA 0.680 57.065 56.400 -0.024 0.000 0.806 58 E CB -0.353 29.331 29.700 -0.028 0.000 0.750 58 E HN 0.461 nan 8.360 nan 0.000 0.458 59 L N 1.155 122.369 121.223 -0.014 0.000 2.131 59 L HA -0.199 4.141 4.340 0.000 0.000 0.210 59 L C 2.397 179.270 176.870 0.005 0.000 1.092 59 L CA 1.142 55.978 54.840 -0.005 0.000 0.759 59 L CB -0.360 41.690 42.059 -0.015 0.000 0.903 59 L HN 0.083 nan 8.230 nan 0.000 0.435 60 D N 0.345 120.741 120.400 -0.007 0.000 2.084 60 D HA -0.188 4.452 4.640 0.000 0.000 0.196 60 D C 1.804 178.133 176.300 0.048 0.000 0.985 60 D CA 1.391 55.391 54.000 0.001 0.000 0.826 60 D CB -0.060 40.719 40.800 -0.035 0.000 0.978 60 D HN 0.200 nan 8.370 nan 0.000 0.456 61 N N 0.456 119.175 118.700 0.032 0.000 2.069 61 N HA -0.147 4.593 4.740 0.000 0.000 0.191 61 N C 1.915 177.508 175.510 0.139 0.000 1.031 61 N CA 0.556 53.650 53.050 0.074 0.000 0.852 61 N CB -0.546 37.952 38.487 0.018 0.000 1.018 61 N HN 0.229 nan 8.380 nan 0.000 0.423 62 L N 0.869 122.141 121.223 0.083 0.000 2.012 62 L HA -0.061 4.279 4.340 0.000 0.000 0.210 62 L C 2.479 179.452 176.870 0.171 0.000 1.073 62 L CA 1.698 56.603 54.840 0.107 0.000 0.748 62 L CB -1.855 40.233 42.059 0.049 0.000 0.891 62 L HN 0.204 nan 8.230 nan 0.000 0.431 63 G N -1.951 106.919 108.800 0.117 0.000 2.418 63 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 63 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 63 G C 1.605 176.566 174.900 0.102 0.000 1.158 63 G CA 1.072 46.228 45.100 0.093 0.000 0.771 63 G HN 0.497 nan 8.290 nan 0.000 0.545 64 H N -0.129 118.969 119.070 0.047 0.000 2.319 64 H HA -0.136 4.420 4.556 0.000 0.000 0.299 64 H C 2.070 177.428 175.328 0.051 0.000 1.092 64 H CA 1.998 58.068 56.048 0.037 0.000 1.302 64 H CB -0.469 29.317 29.762 0.040 0.000 1.373 64 H HN 0.294 nan 8.280 nan 0.000 0.497 65 F N 0.055 119.996 119.950 -0.017 0.000 2.095 65 F HA -0.173 4.354 4.527 0.000 0.000 0.298 65 F C 2.151 177.898 175.800 -0.088 0.000 1.104 65 F CA 1.431 59.392 58.000 -0.065 0.000 1.232 65 F CB -0.688 38.302 39.000 -0.017 0.000 0.987 65 F HN 0.282 nan 8.300 nan 0.000 0.475 66 L N 1.035 122.103 121.223 -0.259 0.000 2.201 66 L HA -0.108 4.232 4.340 0.000 0.000 0.212 66 L C 2.459 179.205 176.870 -0.207 0.000 1.105 66 L CA 1.669 56.321 54.840 -0.314 0.000 0.775 66 L CB -1.027 40.980 42.059 -0.086 0.000 0.913 66 L HN 0.249 nan 8.230 nan 0.000 0.440 67 K N -0.922 119.376 120.400 -0.169 0.000 2.063 67 K HA -0.149 4.171 4.320 0.000 0.000 0.208 67 K C 1.951 178.432 176.600 -0.199 0.000 1.048 67 K CA 1.424 57.627 56.287 -0.139 0.000 0.928 67 K CB -0.478 31.940 32.500 -0.136 0.000 0.713 67 K HN 0.440 nan 8.250 nan 0.000 0.442 68 G N 0.242 108.856 108.800 -0.310 0.000 2.453 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 68 G C 1.501 176.254 174.900 -0.245 0.000 1.201 68 G CA 0.989 45.920 45.100 -0.282 0.000 0.784 68 G HN 0.351 nan 8.290 nan 0.000 0.545 69 S N 1.215 116.722 115.700 -0.322 0.000 2.359 69 S HA -0.217 4.253 4.470 0.000 0.000 0.223 69 S C 2.800 177.291 174.600 -0.181 0.000 1.039 69 S CA 2.097 60.177 58.200 -0.200 0.000 1.042 69 S CB -0.525 62.571 63.200 -0.173 0.000 0.915 69 S HN 0.671 nan 8.310 nan 0.000 0.439 70 S N 2.461 118.069 115.700 -0.153 0.000 2.368 70 S HA 0.029 4.499 4.470 0.000 0.000 0.224 70 S C 2.078 176.512 174.600 -0.278 0.000 1.029 70 S CA 0.890 58.884 58.200 -0.344 0.000 0.988 70 S CB -0.707 62.428 63.200 -0.108 0.000 0.838 70 S HN 0.530 nan 8.310 nan 0.000 0.462 71 A N 2.296 125.012 122.820 -0.174 0.000 1.902 71 A HA 0.269 4.589 4.320 0.000 0.000 0.217 71 A C 2.536 180.031 177.584 -0.148 0.000 1.181 71 A CA 1.777 53.733 52.037 -0.135 0.000 0.623 71 A CB -1.497 17.445 19.000 -0.096 0.000 0.818 71 A HN 0.898 nan 8.150 nan 0.000 0.443 72 A N -0.624 122.103 122.820 -0.155 0.000 2.019 72 A HA 0.019 4.339 4.320 0.000 0.000 0.219 72 A C 1.912 179.402 177.584 -0.156 0.000 1.164 72 A CA 1.417 53.376 52.037 -0.129 0.000 0.644 72 A CB -0.444 18.490 19.000 -0.110 0.000 0.805 72 A HN 0.479 nan 8.150 nan 0.000 0.449 73 L N -1.650 119.431 121.223 -0.237 0.000 2.607 73 L HA 0.246 4.586 4.340 0.000 0.000 0.228 73 L C 1.575 178.272 176.870 -0.287 0.000 1.123 73 L CA 0.469 55.144 54.840 -0.275 0.000 0.890 73 L CB 0.008 41.829 42.059 -0.396 0.000 1.103 73 L HN 0.554 nan 8.230 nan 0.000 0.468 74 G N 0.694 109.345 108.800 -0.248 0.000 2.143 74 G HA2 -0.273 3.687 3.960 0.000 0.000 0.249 74 G HA3 -0.273 3.687 3.960 0.000 0.000 0.249 74 G C 0.319 175.061 174.900 -0.264 0.000 0.981 74 G CA -0.237 44.717 45.100 -0.244 0.000 0.665 74 G HN 0.262 nan 8.290 nan 0.000 0.528 75 L N 1.540 122.599 121.223 -0.273 0.000 2.480 75 L HA 0.186 4.527 4.340 0.000 0.000 0.243 75 L C 2.204 179.010 176.870 -0.106 0.000 1.315 75 L CA 0.302 55.011 54.840 -0.218 0.000 1.231 75 L CB -0.145 41.734 42.059 -0.301 0.000 1.444 75 L HN 0.586 nan 8.230 nan 0.000 0.409 76 Q N 0.235 119.981 119.800 -0.089 0.000 2.226 76 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 76 Q C 1.671 177.706 176.000 0.059 0.000 0.975 76 Q CA 1.212 57.004 55.803 -0.018 0.000 0.866 76 Q CB -0.094 28.621 28.738 -0.037 0.000 0.915 76 Q HN 0.540 nan 8.270 nan 0.000 0.440 77 R N 0.353 120.878 120.500 0.040 0.000 2.119 77 R HA 0.101 4.442 4.340 0.000 0.000 0.222 77 R C 2.257 178.683 176.300 0.209 0.000 1.088 77 R CA 1.094 57.248 56.100 0.091 0.000 0.984 77 R CB -0.106 30.207 30.300 0.021 0.000 0.884 77 R HN 0.304 nan 8.270 nan 0.000 0.447 78 I N 0.581 121.255 120.570 0.174 0.000 2.252 78 I HA -0.215 3.955 4.170 0.000 0.000 0.245 78 I C 2.535 178.776 176.117 0.207 0.000 1.102 78 I CA 1.092 62.530 61.300 0.231 0.000 1.385 78 I CB -0.348 37.813 38.000 0.268 0.000 1.064 78 I HN 0.166 nan 8.210 nan 0.000 0.414 79 A N 0.092 122.998 122.820 0.143 0.000 1.933 79 A HA -0.274 4.046 4.320 0.000 0.000 0.218 79 A C 2.113 179.795 177.584 0.163 0.000 1.175 79 A CA 1.461 53.559 52.037 0.102 0.000 0.628 79 A CB -1.150 17.874 19.000 0.041 0.000 0.814 79 A HN 0.672 nan 8.150 nan 0.000 0.444 80 W N 0.527 121.850 121.300 0.037 0.000 2.355 80 W HA -0.166 4.494 4.660 0.000 0.000 0.309 80 W C 1.933 178.510 176.519 0.098 0.000 1.206 80 W CA 2.226 59.606 57.345 0.057 0.000 1.284 80 W CB -0.164 29.326 29.460 0.050 0.000 1.145 80 W HN 0.103 nan 8.180 nan 0.000 0.502 81 V N 0.089 120.253 119.914 0.417 0.000 2.407 81 V HA -0.356 3.764 4.120 0.000 0.000 0.248 81 V C 2.249 178.358 176.094 0.024 0.000 1.055 81 V CA 1.848 64.299 62.300 0.251 0.000 1.049 81 V CB -1.339 30.697 31.823 0.355 0.000 0.662 81 V HN 0.356 nan 8.190 nan 0.000 0.455 82 C N -0.123 119.215 119.300 0.063 0.000 2.422 82 C HA -0.157 4.303 4.460 0.000 0.000 0.279 82 C C 2.744 177.708 174.990 -0.043 0.000 1.305 82 C CA 1.321 60.352 59.018 0.022 0.000 1.757 82 C CB -0.889 26.880 27.740 0.049 0.000 1.962 82 C HN 0.701 nan 8.230 nan 0.000 0.499 83 E N 0.439 120.584 120.200 -0.092 0.000 2.204 83 E HA -0.158 4.192 4.350 0.000 0.000 0.194 83 E C 2.286 178.772 176.600 -0.191 0.000 0.989 83 E CA 0.740 57.061 56.400 -0.132 0.000 0.824 83 E CB 0.034 29.634 29.700 -0.165 0.000 0.756 83 E HN 0.448 nan 8.360 nan 0.000 0.477 84 R N 0.482 120.815 120.500 -0.279 0.000 2.066 84 R HA -0.070 4.270 4.340 0.000 0.000 0.232 84 R C 2.427 178.629 176.300 -0.164 0.000 1.131 84 R CA 1.010 56.964 56.100 -0.243 0.000 0.955 84 R CB -0.837 29.341 30.300 -0.203 0.000 0.851 84 R HN 0.348 nan 8.270 nan 0.000 0.432 85 I N 1.114 121.585 120.570 -0.166 0.000 2.163 85 I HA -0.328 3.842 4.170 0.000 0.000 0.243 85 I C 2.860 178.933 176.117 -0.074 0.000 1.085 85 I CA 1.428 62.650 61.300 -0.131 0.000 1.347 85 I CB -0.390 37.552 38.000 -0.097 0.000 1.044 85 I HN 0.281 nan 8.210 nan 0.000 0.408 86 Q N 1.252 121.022 119.800 -0.049 0.000 2.050 86 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 86 Q C 1.910 177.881 176.000 -0.047 0.000 0.980 86 Q CA 2.063 57.854 55.803 -0.020 0.000 0.840 86 Q CB -0.119 28.635 28.738 0.027 0.000 0.898 86 Q HN 0.567 nan 8.270 nan 0.000 0.424 87 N N -0.141 118.520 118.700 -0.065 0.000 2.244 87 N HA -0.145 4.595 4.740 0.000 0.000 0.183 87 N C 1.749 177.209 175.510 -0.084 0.000 1.016 87 N CA 1.030 54.036 53.050 -0.074 0.000 0.866 87 N CB -0.009 38.430 38.487 -0.081 0.000 0.980 87 N HN 0.291 nan 8.380 nan 0.000 0.430 88 L N -2.556 118.627 121.223 -0.065 0.000 2.446 88 L HA 0.408 4.748 4.340 0.000 0.000 0.219 88 L C 1.923 178.770 176.870 -0.038 0.000 1.116 88 L CA 0.912 55.743 54.840 -0.015 0.000 0.844 88 L CB -0.537 41.549 42.059 0.045 0.000 0.970 88 L HN -0.153 nan 8.230 nan 0.000 0.457 89 G N -0.314 108.446 108.800 -0.068 0.000 2.511 89 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 89 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 89 G C 1.701 176.513 174.900 -0.147 0.000 1.133 89 G CA 0.163 45.209 45.100 -0.089 0.000 0.792 89 G HN 0.382 nan 8.290 nan 0.000 0.539 90 R N 0.030 120.445 120.500 -0.142 0.000 2.359 90 R HA 0.191 4.531 4.340 0.000 0.000 0.231 90 R C 0.699 176.882 176.300 -0.195 0.000 0.913 90 R CA -0.073 55.941 56.100 -0.142 0.000 1.075 90 R CB -0.110 30.132 30.300 -0.097 0.000 1.087 90 R HN 0.138 nan 8.270 nan 0.000 0.515 91 K N -0.783 119.425 120.400 -0.320 0.000 3.130 91 K HA -0.235 4.085 4.320 0.000 0.000 0.282 91 K C 0.590 177.072 176.600 -0.197 0.000 1.145 91 K CA 1.114 57.134 56.287 -0.446 0.000 0.831 91 K CB -0.831 31.351 32.500 -0.530 0.000 1.226 91 K HN 0.314 nan 8.250 nan 0.000 0.478 92 M N -0.242 119.259 119.600 -0.165 0.000 2.541 92 M HA 0.043 4.523 4.480 0.000 0.000 0.252 92 M C 0.326 176.510 176.300 -0.193 0.000 1.125 92 M CA 1.026 56.263 55.300 -0.105 0.000 1.091 92 M CB 0.190 32.755 32.600 -0.058 0.000 1.420 92 M HN 0.136 nan 8.290 nan 0.000 0.486 93 E N -1.239 118.767 120.200 -0.324 0.000 2.336 93 E HA 0.303 4.653 4.350 0.000 0.000 0.267 93 E C -0.773 175.502 176.600 -0.541 0.000 0.906 93 E CA -0.396 55.820 56.400 -0.306 0.000 0.781 93 E CB 1.481 31.141 29.700 -0.067 0.000 1.261 93 E HN 0.207 nan 8.360 nan 0.000 0.436 94 H N 0.079 119.280 119.070 0.217 0.000 3.007 94 H HA 0.274 4.830 4.556 0.000 0.000 0.251 94 H C -1.228 174.226 175.328 0.209 0.000 1.188 94 H CA -0.193 55.951 56.048 0.160 0.000 1.017 94 H CB 0.591 30.423 29.762 0.117 0.000 1.805 94 H HN 0.305 nan 8.280 nan 0.000 0.659 95 F N 0.865 120.884 119.950 0.115 0.000 2.654 95 F HA 0.512 5.039 4.527 0.000 0.000 0.308 95 F C -2.497 173.417 175.800 0.191 0.000 1.108 95 F CA -1.680 56.393 58.000 0.121 0.000 0.957 95 F CB 1.579 40.636 39.000 0.095 0.000 1.309 95 F HN -0.106 nan 8.300 nan 0.000 0.446 96 F N 6.189 125.587 119.950 -0.921 0.000 2.588 96 F HA 0.678 5.205 4.527 0.000 0.000 0.318 96 F C -2.687 172.530 175.800 -0.973 0.000 1.155 96 F CA -2.284 55.300 58.000 -0.694 0.000 0.967 96 F CB 1.678 40.497 39.000 -0.302 0.000 1.236 96 F HN 0.294 nan 8.300 nan 0.000 0.455 97 P HA 0.114 nan 4.420 nan 0.000 0.271 97 P C -0.823 176.199 177.300 -0.463 0.000 1.233 97 P CA -0.132 62.526 63.100 -0.737 0.000 0.789 97 P CB 0.559 32.013 31.700 -0.411 0.000 0.951 98 N N 0.762 119.352 118.700 -0.183 0.000 2.445 98 N HA 0.041 4.781 4.740 0.000 0.000 0.264 98 N C 1.136 176.614 175.510 -0.055 0.000 1.227 98 N CA -0.327 52.681 53.050 -0.069 0.000 0.963 98 N CB 0.560 39.041 38.487 -0.009 0.000 1.188 98 N HN 0.423 nan 8.380 nan 0.000 0.491 99 K N 0.492 120.893 120.400 0.002 0.000 2.032 99 K HA -0.143 4.177 4.320 0.000 0.000 0.209 99 K C 1.392 177.989 176.600 -0.005 0.000 1.048 99 K CA 1.605 57.902 56.287 0.016 0.000 0.927 99 K CB -0.085 32.436 32.500 0.035 0.000 0.712 99 K HN 0.484 nan 8.250 nan 0.000 0.441 100 T N 1.148 115.699 114.554 -0.004 0.000 2.720 100 T HA -0.158 4.192 4.350 0.000 0.000 0.268 100 T C 1.438 176.126 174.700 -0.020 0.000 1.037 100 T CA 1.710 63.806 62.100 -0.007 0.000 1.144 100 T CB -0.186 68.682 68.868 0.000 0.000 0.864 100 T HN 0.414 nan 8.240 nan 0.000 0.444 101 E N 0.493 120.676 120.200 -0.029 0.000 2.047 101 E HA -0.067 4.283 4.350 0.000 0.000 0.191 101 E C 2.175 178.733 176.600 -0.070 0.000 0.987 101 E CA 0.712 57.088 56.400 -0.039 0.000 0.799 101 E CB -0.150 29.530 29.700 -0.033 0.000 0.752 101 E HN 0.236 nan 8.360 nan 0.000 0.449 102 L N 0.787 121.957 121.223 -0.088 0.000 2.046 102 L HA -0.137 4.203 4.340 0.000 0.000 0.208 102 L C 2.740 179.559 176.870 -0.085 0.000 1.077 102 L CA 1.376 56.147 54.840 -0.115 0.000 0.747 102 L CB -1.489 40.513 42.059 -0.095 0.000 0.896 102 L HN 0.179 nan 8.230 nan 0.000 0.432 103 V N -1.741 118.146 119.914 -0.045 0.000 2.548 103 V HA -0.123 3.998 4.120 0.000 0.000 0.249 103 V C 2.109 178.180 176.094 -0.038 0.000 1.055 103 V CA 1.480 63.761 62.300 -0.032 0.000 1.065 103 V CB -0.649 31.168 31.823 -0.011 0.000 0.681 103 V HN 0.364 nan 8.190 nan 0.000 0.462 104 N N 1.579 120.255 118.700 -0.040 0.000 2.585 104 N HA -0.097 4.643 4.740 0.000 0.000 0.188 104 N C 1.829 177.309 175.510 -0.050 0.000 1.102 104 N CA 1.823 54.851 53.050 -0.037 0.000 0.920 104 N CB -0.345 38.124 38.487 -0.029 0.000 0.963 104 N HN 0.893 nan 8.380 nan 0.000 0.447 105 T N -2.228 112.281 114.554 -0.075 0.000 3.088 105 T HA 0.134 4.484 4.350 0.000 0.000 0.259 105 T C 1.016 175.669 174.700 -0.078 0.000 1.122 105 T CA -0.113 61.931 62.100 -0.093 0.000 1.095 105 T CB -0.039 68.736 68.868 -0.154 0.000 0.930 105 T HN 0.003 nan 8.240 nan 0.000 0.508 106 L N 3.016 124.203 121.223 -0.060 0.000 2.490 106 L HA 0.119 4.459 4.340 0.000 0.000 0.274 106 L C 1.986 178.838 176.870 -0.029 0.000 1.201 106 L CA -0.280 54.535 54.840 -0.042 0.000 0.869 106 L CB 0.585 42.628 42.059 -0.026 0.000 1.123 106 L HN 0.350 nan 8.230 nan 0.000 0.484 107 S N 0.247 115.934 115.700 -0.021 0.000 2.387 107 S HA -0.096 4.374 4.470 0.000 0.000 0.226 107 S C 0.560 175.159 174.600 -0.001 0.000 1.026 107 S CA 0.415 58.609 58.200 -0.010 0.000 0.972 107 S CB -0.013 63.186 63.200 -0.002 0.000 0.814 107 S HN 0.718 nan 8.310 nan 0.000 0.477 108 D N 1.006 121.409 120.400 0.005 0.000 2.462 108 D HA 0.319 4.959 4.640 0.000 0.000 0.249 108 D C 0.397 176.701 176.300 0.007 0.000 1.117 108 D CA -0.500 53.506 54.000 0.010 0.000 0.900 108 D CB 0.804 41.617 40.800 0.022 0.000 1.039 108 D HN -0.075 nan 8.370 nan 0.000 0.516 109 K N 1.129 121.531 120.400 0.002 0.000 2.555 109 K HA -0.040 4.280 4.320 0.000 0.000 0.193 109 K C 1.565 178.169 176.600 0.005 0.000 1.032 109 K CA 0.253 56.540 56.287 0.001 0.000 1.004 109 K CB -0.129 32.369 32.500 -0.003 0.000 0.804 109 K HN 0.403 nan 8.250 nan 0.000 0.496 110 S N 0.816 116.521 115.700 0.008 0.000 2.481 110 S HA -0.052 4.418 4.470 0.000 0.000 0.231 110 S C 1.884 176.492 174.600 0.013 0.000 0.996 110 S CA 0.270 58.476 58.200 0.010 0.000 0.942 110 S CB -0.418 62.788 63.200 0.010 0.000 0.768 110 S HN 0.326 nan 8.310 nan 0.000 0.520 111 I N -0.010 120.570 120.570 0.016 0.000 2.756 111 I HA 0.040 4.210 4.170 0.000 0.000 0.262 111 I C 1.199 177.325 176.117 0.016 0.000 1.225 111 I CA 0.925 62.237 61.300 0.020 0.000 1.472 111 I CB 0.024 38.038 38.000 0.025 0.000 1.094 111 I HN 0.240 nan 8.210 nan 0.000 0.454 112 I N 0.380 120.957 120.570 0.012 0.000 3.883 112 I HA -0.005 4.165 4.170 0.000 0.000 0.326 112 I C 1.629 177.752 176.117 0.009 0.000 1.283 112 I CA 0.607 61.913 61.300 0.011 0.000 1.161 112 I CB -0.558 37.447 38.000 0.008 0.000 1.012 112 I HN 0.155 nan 8.210 nan 0.000 0.421 113 N N 0.308 119.014 118.700 0.009 0.000 2.069 113 N HA -0.142 4.598 4.740 0.000 0.000 0.191 113 N C 1.784 177.299 175.510 0.008 0.000 1.031 113 N CA 1.299 54.354 53.050 0.008 0.000 0.852 113 N CB -0.238 38.253 38.487 0.007 0.000 1.018 113 N HN 0.395 nan 8.380 nan 0.000 0.423 114 G N 0.439 109.244 108.800 0.009 0.000 3.042 114 G HA2 0.183 4.143 3.960 0.000 0.000 0.212 114 G HA3 0.183 4.143 3.960 0.000 0.000 0.212 114 G C 0.472 175.377 174.900 0.009 0.000 1.166 114 G CA -0.229 44.876 45.100 0.009 0.000 0.767 114 G HN 0.310 nan 8.290 nan 0.000 0.546 115 I N -2.602 117.974 120.570 0.010 0.000 2.822 115 I HA 0.617 4.787 4.170 0.000 0.000 0.312 115 I C -1.091 175.033 176.117 0.011 0.000 1.011 115 I CA -1.416 59.890 61.300 0.011 0.000 1.105 115 I CB 2.135 40.142 38.000 0.012 0.000 1.291 115 I HN -0.154 nan 8.210 nan 0.000 0.474 116 N N 4.518 123.225 118.700 0.011 0.000 2.485 116 N HA 0.279 5.019 4.740 0.000 0.000 0.243 116 N C 0.549 176.067 175.510 0.014 0.000 0.987 116 N CA -0.618 52.438 53.050 0.011 0.000 0.940 116 N CB 0.792 39.285 38.487 0.011 0.000 1.122 116 N HN 0.670 nan 8.380 nan 0.000 0.509 117 I N 1.521 122.099 120.570 0.014 0.000 2.623 117 I HA -0.174 3.996 4.170 0.000 0.000 0.261 117 I C 0.391 176.518 176.117 0.017 0.000 1.204 117 I CA 1.102 62.411 61.300 0.017 0.000 1.444 117 I CB -0.559 37.450 38.000 0.016 0.000 1.094 117 I HN 0.594 nan 8.210 nan 0.000 0.451 118 D N -0.562 119.846 120.400 0.014 0.000 2.433 118 D HA -0.023 4.617 4.640 0.000 0.000 0.211 118 D C 1.758 178.064 176.300 0.010 0.000 1.114 118 D CA 0.053 54.059 54.000 0.012 0.000 0.837 118 D CB 0.447 41.254 40.800 0.010 0.000 0.984 118 D HN 0.362 nan 8.370 nan 0.000 0.505 119 E N 1.612 121.819 120.200 0.012 0.000 2.086 119 E HA -0.223 4.127 4.350 0.000 0.000 0.205 119 E C 0.670 177.278 176.600 0.013 0.000 1.027 119 E CA 1.591 57.999 56.400 0.013 0.000 0.830 119 E CB 0.185 29.895 29.700 0.016 0.000 0.751 119 E HN -0.005 nan 8.360 nan 0.000 0.456 120 D N 0.771 121.180 120.400 0.014 0.000 2.328 120 D HA 0.009 4.649 4.640 0.000 0.000 0.226 120 D C -0.530 175.766 176.300 -0.007 0.000 1.066 120 D CA 0.181 54.189 54.000 0.012 0.000 0.861 120 D CB -0.227 40.590 40.800 0.027 0.000 0.912 120 D HN 0.194 nan 8.370 nan 0.000 0.521 121 D N 1.689 122.084 120.400 -0.007 0.000 2.443 121 D HA 0.049 4.689 4.640 0.000 0.000 0.239 121 D C 0.624 176.914 176.300 -0.017 0.000 1.136 121 D CA 0.548 54.538 54.000 -0.017 0.000 0.879 121 D CB 0.990 41.785 40.800 -0.007 0.000 1.195 121 D HN -0.103 nan 8.370 nan 0.000 0.443 122 E N 1.112 121.296 120.200 -0.027 0.000 2.191 122 E HA 0.158 4.508 4.350 0.000 0.000 0.274 122 E C -0.132 176.457 176.600 -0.018 0.000 0.948 122 E CA -0.534 55.853 56.400 -0.022 0.000 0.802 122 E CB 1.475 31.157 29.700 -0.030 0.000 1.137 122 E HN 0.389 nan 8.360 nan 0.000 0.397 123 E N 2.234 122.427 120.200 -0.012 0.000 2.392 123 E HA 0.093 4.443 4.350 0.000 0.000 0.264 123 E C -0.288 176.305 176.600 -0.012 0.000 1.024 123 E CA -0.212 56.182 56.400 -0.009 0.000 0.903 123 E CB 0.608 30.305 29.700 -0.005 0.000 0.963 123 E HN 0.378 nan 8.360 nan 0.000 0.432 124 I N 5.006 125.570 120.570 -0.010 0.000 2.322 124 I HA 0.049 4.219 4.170 0.000 0.000 0.292 124 I C 0.524 176.636 176.117 -0.007 0.000 1.060 124 I CA 0.160 61.453 61.300 -0.012 0.000 1.309 124 I CB 0.565 38.559 38.000 -0.011 0.000 1.415 124 I HN 0.410 nan 8.210 nan 0.000 0.492 125 K N 6.053 126.449 120.400 -0.007 0.000 2.570 125 K HA 0.340 4.660 4.320 0.000 0.000 0.210 125 K C -0.440 176.159 176.600 -0.002 0.000 1.048 125 K CA -0.047 56.237 56.287 -0.004 0.000 1.167 125 K CB 0.254 32.751 32.500 -0.004 0.000 0.892 125 K HN 0.435 nan 8.250 nan 0.000 0.480 126 I N 2.359 122.928 120.570 -0.002 0.000 2.307 126 I HA 0.157 4.327 4.170 0.000 0.000 0.289 126 I C -0.092 176.027 176.117 0.002 0.000 1.021 126 I CA -0.760 60.541 61.300 0.001 0.000 1.224 126 I CB 0.907 38.908 38.000 0.002 0.000 1.376 126 I HN 0.102 nan 8.210 nan 0.000 0.470 127 Q N 4.220 124.022 119.800 0.004 0.000 2.314 127 Q HA 0.293 4.633 4.340 0.000 0.000 0.258 127 Q C -0.206 175.797 176.000 0.005 0.000 0.954 127 Q CA -0.385 55.421 55.803 0.004 0.000 0.890 127 Q CB 1.105 29.846 28.738 0.004 0.000 1.210 127 Q HN 0.419 nan 8.270 nan 0.000 0.410 128 V N 2.590 122.506 119.914 0.004 0.000 2.493 128 V HA 0.014 4.134 4.120 0.000 0.000 0.292 128 V C -0.124 175.973 176.094 0.006 0.000 1.016 128 V CA 0.289 62.591 62.300 0.004 0.000 1.097 128 V CB 0.220 32.044 31.823 0.002 0.000 0.947 128 V HN 0.686 nan 8.190 nan 0.000 0.479 129 D N 3.751 124.157 120.400 0.009 0.000 2.389 129 D HA 0.176 4.817 4.640 0.000 0.000 0.256 129 D C 0.635 176.944 176.300 0.015 0.000 1.239 129 D CA -0.559 53.448 54.000 0.012 0.000 0.925 129 D CB 1.345 42.154 40.800 0.014 0.000 1.145 129 D HN 0.706 nan 8.370 nan 0.000 0.542 130 D N 2.033 122.440 120.400 0.011 0.000 2.390 130 D HA -0.120 4.520 4.640 0.000 0.000 0.235 130 D C 1.028 177.338 176.300 0.017 0.000 1.040 130 D CA 0.275 54.283 54.000 0.013 0.000 0.923 130 D CB 0.527 41.332 40.800 0.008 0.000 0.886 130 D HN 0.207 nan 8.370 nan 0.000 0.532 131 K N 0.000 120.411 120.400 0.017 0.000 2.308 131 K HA -0.010 4.310 4.320 0.000 0.000 0.197 131 K C 0.020 176.636 176.600 0.026 0.000 1.049 131 K CA 0.008 56.306 56.287 0.019 0.000 0.991 131 K CB 0.317 32.826 32.500 0.014 0.000 0.836 131 K HN 0.090 nan 8.250 nan 0.000 0.500 132 D N 2.205 122.623 120.400 0.029 0.000 2.380 132 D HA -0.031 4.609 4.640 0.000 0.000 0.230 132 D C 0.961 177.298 176.300 0.062 0.000 1.154 132 D CA -0.043 53.981 54.000 0.040 0.000 0.859 132 D CB 0.858 41.679 40.800 0.036 0.000 1.045 132 D HN 0.168 nan 8.370 nan 0.000 0.495 133 E N 2.810 123.055 120.200 0.074 0.000 2.510 133 E HA -0.203 4.147 4.350 0.000 0.000 0.202 133 E C 0.024 176.748 176.600 0.207 0.000 1.072 133 E CA 0.569 57.040 56.400 0.119 0.000 0.883 133 E CB 0.046 29.806 29.700 0.100 0.000 0.818 133 E HN 0.225 nan 8.360 nan 0.000 0.548 134 N N 0.172 118.971 118.700 0.165 0.000 2.254 134 N HA 0.084 4.824 4.740 0.000 0.000 0.190 134 N C 1.190 176.820 175.510 0.200 0.000 1.107 134 N CA 0.281 53.463 53.050 0.220 0.000 0.869 134 N CB 0.477 39.027 38.487 0.104 0.000 0.983 134 N HN 0.043 nan 8.380 nan 0.000 0.487 135 S N 1.331 117.098 115.700 0.112 0.000 2.359 135 S HA -0.079 4.392 4.470 0.000 0.000 0.222 135 S C 1.829 176.440 174.600 0.019 0.000 1.038 135 S CA 0.831 59.064 58.200 0.054 0.000 1.051 135 S CB -0.108 63.108 63.200 0.027 0.000 0.944 135 S HN 0.220 nan 8.310 nan 0.000 0.433 136 I N 0.596 121.134 120.570 -0.053 0.000 2.208 136 I HA -0.184 3.986 4.170 0.000 0.000 0.245 136 I C 2.105 178.106 176.117 -0.192 0.000 1.097 136 I CA 1.580 62.783 61.300 -0.162 0.000 1.363 136 I CB -1.609 36.221 38.000 -0.282 0.000 1.051 136 I HN 0.327 nan 8.210 nan 0.000 0.413 137 Y N 0.257 120.577 120.300 0.032 0.000 2.181 137 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 137 Y C 2.463 178.351 175.900 -0.021 0.000 1.146 137 Y CA 0.807 58.911 58.100 0.006 0.000 1.164 137 Y CB -0.826 37.636 38.460 0.002 0.000 0.982 137 Y HN 0.018 nan 8.280 nan 0.000 0.515 138 L N -0.100 121.202 121.223 0.132 0.000 2.042 138 L HA -0.196 4.144 4.340 0.000 0.000 0.210 138 L C 2.388 179.263 176.870 0.008 0.000 1.076 138 L CA 1.529 56.402 54.840 0.054 0.000 0.749 138 L CB -1.409 40.677 42.059 0.045 0.000 0.893 138 L HN 0.414 nan 8.230 nan 0.000 0.432 139 I N -2.718 117.851 120.570 -0.001 0.000 2.315 139 I HA -0.188 3.982 4.170 0.000 0.000 0.248 139 I C 2.071 178.167 176.117 -0.035 0.000 1.117 139 I CA 1.495 62.784 61.300 -0.018 0.000 1.404 139 I CB -0.627 37.364 38.000 -0.014 0.000 1.071 139 I HN 0.040 nan 8.210 nan 0.000 0.419 140 L N 0.639 121.839 121.223 -0.038 0.000 2.083 140 L HA -0.053 4.287 4.340 0.000 0.000 0.209 140 L C 2.503 179.283 176.870 -0.150 0.000 1.083 140 L CA 1.712 56.518 54.840 -0.057 0.000 0.752 140 L CB -0.895 41.147 42.059 -0.027 0.000 0.899 140 L HN 0.333 nan 8.230 nan 0.000 0.433 141 I N -1.114 119.390 120.570 -0.110 0.000 2.315 141 I HA -0.258 3.912 4.170 0.000 0.000 0.248 141 I C 2.518 178.534 176.117 -0.169 0.000 1.117 141 I CA 0.958 62.164 61.300 -0.157 0.000 1.404 141 I CB -0.411 37.543 38.000 -0.076 0.000 1.071 141 I HN 0.201 nan 8.210 nan 0.000 0.419 142 A N 0.931 123.686 122.820 -0.108 0.000 1.908 142 A HA -0.238 4.082 4.320 0.000 0.000 0.218 142 A C 2.326 179.838 177.584 -0.121 0.000 1.181 142 A CA 1.665 53.645 52.037 -0.095 0.000 0.627 142 A CB -0.425 18.543 19.000 -0.054 0.000 0.818 142 A HN 0.313 nan 8.150 nan 0.000 0.445 143 K N -0.543 119.780 120.400 -0.128 0.000 2.025 143 K HA -0.052 4.268 4.320 0.000 0.000 0.207 143 K C 2.355 178.817 176.600 -0.230 0.000 1.049 143 K CA 1.111 57.340 56.287 -0.097 0.000 0.933 143 K CB -0.336 32.170 32.500 0.010 0.000 0.714 143 K HN 0.437 nan 8.250 nan 0.000 0.438 144 A N 1.454 123.911 122.820 -0.605 0.000 1.933 144 A HA -0.160 4.160 4.320 0.000 0.000 0.218 144 A C 2.073 179.425 177.584 -0.386 0.000 1.175 144 A CA 1.120 52.596 52.037 -0.934 0.000 0.628 144 A CB -0.484 17.791 19.000 -1.207 0.000 0.814 144 A HN 0.225 nan 8.150 nan 0.000 0.444 145 L N 0.429 121.480 121.223 -0.287 0.000 2.083 145 L HA -0.160 4.180 4.340 0.000 0.000 0.209 145 L C 1.796 178.508 176.870 -0.262 0.000 1.083 145 L CA 2.113 56.803 54.840 -0.250 0.000 0.752 145 L CB -0.801 41.147 42.059 -0.185 0.000 0.899 145 L HN 0.324 nan 8.230 nan 0.000 0.433 146 N N -0.625 117.973 118.700 -0.169 0.000 2.166 146 N HA -0.212 4.528 4.740 0.000 0.000 0.186 146 N C 1.838 177.309 175.510 -0.065 0.000 1.019 146 N CA 1.216 54.200 53.050 -0.110 0.000 0.856 146 N CB -0.167 38.289 38.487 -0.051 0.000 0.993 146 N HN 0.469 nan 8.380 nan 0.000 0.426 147 Q N 0.646 120.440 119.800 -0.009 0.000 2.083 147 Q HA 0.098 4.438 4.340 0.000 0.000 0.198 147 Q C 1.880 177.908 176.000 0.047 0.000 0.969 147 Q CA 1.260 57.121 55.803 0.097 0.000 0.838 147 Q CB -0.219 28.711 28.738 0.320 0.000 0.900 147 Q HN 0.149 nan 8.270 nan 0.000 0.436 148 S N 0.205 115.872 115.700 -0.056 0.000 2.365 148 S HA -0.188 4.282 4.470 0.000 0.000 0.225 148 S C 1.810 176.315 174.600 -0.159 0.000 1.039 148 S CA 1.449 59.598 58.200 -0.087 0.000 1.033 148 S CB -0.271 62.776 63.200 -0.256 0.000 0.887 148 S HN 0.403 nan 8.310 nan 0.000 0.447 149 R N 0.259 120.543 120.500 -0.360 0.000 2.091 149 R HA -0.092 4.248 4.340 0.000 0.000 0.238 149 R C 2.353 178.693 176.300 0.066 0.000 1.136 149 R CA 1.313 57.294 56.100 -0.199 0.000 0.959 149 R CB -0.544 29.621 30.300 -0.225 0.000 0.856 149 R HN 0.309 nan 8.270 nan 0.000 0.437 150 L N 1.364 122.612 121.223 0.043 0.000 2.056 150 L HA -0.111 4.229 4.340 0.000 0.000 0.207 150 L C 1.885 178.822 176.870 0.112 0.000 1.078 150 L CA 1.848 56.731 54.840 0.072 0.000 0.749 150 L CB -0.308 41.782 42.059 0.053 0.000 0.901 150 L HN 0.021 nan 8.230 nan 0.000 0.433 151 E N -0.661 119.625 120.200 0.143 0.000 2.153 151 E HA -0.245 4.105 4.350 0.000 0.000 0.194 151 E C 2.096 178.852 176.600 0.258 0.000 0.988 151 E CA 1.249 57.753 56.400 0.173 0.000 0.811 151 E CB -0.534 29.282 29.700 0.194 0.000 0.746 151 E HN 0.549 nan 8.360 nan 0.000 0.466 152 F N 2.170 122.215 119.950 0.158 0.000 2.146 152 F HA -0.124 4.403 4.527 0.000 0.000 0.298 152 F C 2.338 178.230 175.800 0.155 0.000 1.096 152 F CA 1.485 59.621 58.000 0.227 0.000 1.275 152 F CB -0.103 39.111 39.000 0.357 0.000 1.008 152 F HN -0.116 nan 8.300 nan 0.000 0.480 153 K N 0.385 120.829 120.400 0.073 0.000 2.057 153 K HA -0.127 4.193 4.320 0.000 0.000 0.206 153 K C 2.150 178.724 176.600 -0.043 0.000 1.050 153 K CA 1.691 57.940 56.287 -0.064 0.000 0.935 153 K CB -0.352 32.154 32.500 0.010 0.000 0.715 153 K HN 0.381 nan 8.250 nan 0.000 0.439 154 L N 0.486 121.720 121.223 0.019 0.000 2.079 154 L HA -0.170 4.170 4.340 0.000 0.000 0.210 154 L C 2.653 179.530 176.870 0.012 0.000 1.081 154 L CA 1.270 56.123 54.840 0.021 0.000 0.752 154 L CB -0.660 41.421 42.059 0.037 0.000 0.896 154 L HN 0.339 nan 8.230 nan 0.000 0.433 155 A N 0.305 123.138 122.820 0.021 0.000 1.898 155 A HA -0.179 4.141 4.320 0.000 0.000 0.216 155 A C 2.377 179.950 177.584 -0.017 0.000 1.181 155 A CA 1.283 53.328 52.037 0.013 0.000 0.620 155 A CB -0.414 18.632 19.000 0.077 0.000 0.819 155 A HN 0.326 nan 8.150 nan 0.000 0.442 156 R N -0.500 119.942 120.500 -0.098 0.000 2.096 156 R HA -0.027 4.314 4.340 0.000 0.000 0.235 156 R C 1.956 178.240 176.300 -0.026 0.000 1.127 156 R CA 1.478 57.511 56.100 -0.111 0.000 0.968 156 R CB -0.500 29.636 30.300 -0.273 0.000 0.861 156 R HN 0.552 nan 8.270 nan 0.000 0.440 157 I N 0.801 121.360 120.570 -0.019 0.000 2.179 157 I HA -0.248 3.922 4.170 0.000 0.000 0.242 157 I C 2.551 178.703 176.117 0.059 0.000 1.088 157 I CA 1.283 62.594 61.300 0.018 0.000 1.357 157 I CB -0.259 37.750 38.000 0.014 0.000 1.051 157 I HN 0.210 nan 8.210 nan 0.000 0.409 158 E N 0.760 120.998 120.200 0.064 0.000 2.051 158 E HA -0.211 4.139 4.350 0.000 0.000 0.192 158 E C 2.359 179.061 176.600 0.168 0.000 0.991 158 E CA 1.339 57.805 56.400 0.109 0.000 0.799 158 E CB -0.159 29.587 29.700 0.078 0.000 0.748 158 E HN 0.470 nan 8.360 nan 0.000 0.449 159 L N 0.543 121.853 121.223 0.146 0.000 2.131 159 L HA -0.159 4.181 4.340 0.000 0.000 0.210 159 L C 2.584 179.664 176.870 0.349 0.000 1.092 159 L CA 0.712 55.710 54.840 0.264 0.000 0.759 159 L CB -0.248 41.937 42.059 0.209 0.000 0.903 159 L HN 0.003 nan 8.230 nan 0.000 0.435 160 S N 0.285 116.108 115.700 0.206 0.000 2.368 160 S HA -0.181 4.289 4.470 0.000 0.000 0.225 160 S C 1.865 176.566 174.600 0.168 0.000 1.030 160 S CA 1.623 59.927 58.200 0.174 0.000 0.999 160 S CB -0.130 63.124 63.200 0.089 0.000 0.844 160 S HN 0.507 nan 8.310 nan 0.000 0.459 161 K N 0.286 120.775 120.400 0.147 0.000 2.148 161 K HA -0.115 4.205 4.320 0.000 0.000 0.204 161 K C 1.983 178.648 176.600 0.109 0.000 1.050 161 K CA 1.351 57.705 56.287 0.111 0.000 0.942 161 K CB -0.489 32.061 32.500 0.083 0.000 0.724 161 K HN 0.431 nan 8.250 nan 0.000 0.446 162 Y N 0.890 121.226 120.300 0.060 0.000 2.163 162 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 162 Y C 1.510 177.335 175.900 -0.124 0.000 1.136 162 Y CA 1.354 59.433 58.100 -0.036 0.000 1.147 162 Y CB -0.114 38.348 38.460 0.003 0.000 0.987 162 Y HN -0.042 nan 8.280 nan 0.000 0.509 163 Y N 0.408 120.766 120.300 0.097 0.000 2.519 163 Y HA 0.048 4.598 4.550 0.000 0.000 0.287 163 Y C 1.104 176.978 175.900 -0.043 0.000 1.128 163 Y CA 0.943 59.043 58.100 -0.001 0.000 1.282 163 Y CB -0.198 38.339 38.460 0.129 0.000 1.027 163 Y HN 0.212 nan 8.280 nan 0.000 0.551 164 N N 0.775 119.532 118.700 0.096 0.000 2.780 164 N HA -0.194 4.546 4.740 0.000 0.000 0.247 164 N C -0.610 174.940 175.510 0.068 0.000 1.076 164 N CA 1.248 54.326 53.050 0.047 0.000 0.688 164 N CB -0.969 37.513 38.487 -0.009 0.000 0.957 164 N HN 0.375 nan 8.380 nan 0.000 0.551 165 T N -0.261 114.347 114.554 0.091 0.000 2.831 165 T HA 0.172 4.522 4.350 0.000 0.000 0.333 165 T C -1.388 173.348 174.700 0.060 0.000 1.684 165 T CA -0.594 61.544 62.100 0.064 0.000 1.049 165 T CB 0.786 69.690 68.868 0.059 0.000 1.518 165 T HN 0.161 nan 8.240 nan 0.000 0.491 166 N N 3.007 121.728 118.700 0.035 0.000 2.429 166 N HA 0.329 5.069 4.740 0.000 0.000 0.271 166 N C -0.246 175.273 175.510 0.015 0.000 1.272 166 N CA 0.320 53.384 53.050 0.023 0.000 0.921 166 N CB -0.162 38.333 38.487 0.013 0.000 1.128 166 N HN 0.451 nan 8.380 nan 0.000 0.481 167 L N 0.000 121.231 121.223 0.014 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 167 L CB 0.000 42.064 42.059 0.008 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502