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 2zc3_1_D DATA FIRST_RESID 73 DATA SEQUENCE PAKRGTIYDR NGVPIAEDAT SYNVYAVIDE XXXXXXXXXX YVEKTQFNKV DATA SEQUENCE AEVFHKYLDM EESYVREQLS QPNLKQVSFG AKGNGITYAN MMSIKKEXXX DATA SEQUENCE XXVKGIDFTT SPNRSYPNGQ FASSFIGLAQ LHENEDGSKS LLGTSGMESS DATA SEQUENCE LNSILAGTDG 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 73 P HA 0.000 nan 4.420 nan 0.000 0.216 73 P C 0.000 177.367 177.300 0.112 0.000 1.155 73 P CA 0.000 63.167 63.100 0.112 0.000 0.800 73 P CB 0.000 31.800 31.700 0.167 0.000 0.726 74 A N 1.484 124.352 122.820 0.080 0.000 2.454 74 A HA 0.420 4.740 4.320 0.000 0.000 0.260 74 A C 0.269 177.880 177.584 0.045 0.000 1.106 74 A CA -0.149 51.922 52.037 0.055 0.000 0.780 74 A CB 0.017 19.037 19.000 0.033 0.000 1.044 74 A HN 0.408 nan 8.150 nan 0.000 0.498 75 K N 1.317 121.722 120.400 0.009 0.000 2.319 75 K HA 0.119 4.439 4.320 0.000 0.000 0.265 75 K C 0.384 176.949 176.600 -0.058 0.000 1.000 75 K CA -0.128 56.128 56.287 -0.051 0.000 0.943 75 K CB 0.682 33.072 32.500 -0.185 0.000 0.950 75 K HN 0.743 nan 8.250 nan 0.000 0.485 76 R N 0.889 121.345 120.500 -0.074 0.000 2.298 76 R HA 0.086 4.426 4.340 0.000 0.000 0.310 76 R C 0.112 176.350 176.300 -0.104 0.000 1.068 76 R CA -0.143 55.911 56.100 -0.078 0.000 0.957 76 R CB 0.591 30.841 30.300 -0.083 0.000 1.003 76 R HN 0.810 nan 8.270 nan 0.000 0.454 77 G N 2.563 111.314 108.800 -0.082 0.000 2.474 77 G HA2 -0.052 3.908 3.960 0.000 0.000 0.233 77 G HA3 -0.052 3.908 3.960 0.000 0.000 0.233 77 G C -0.460 174.354 174.900 -0.144 0.000 1.278 77 G CA -0.228 44.821 45.100 -0.084 0.000 0.861 77 G HN 0.596 nan 8.290 nan 0.000 0.567 78 T N 1.625 116.062 114.554 -0.195 0.000 2.889 78 T HA 0.313 4.664 4.350 0.000 0.000 0.291 78 T C 0.633 175.107 174.700 -0.377 0.000 0.995 78 T CA 0.047 61.904 62.100 -0.405 0.000 1.092 78 T CB 1.038 69.448 68.868 -0.764 0.000 0.954 78 T HN 0.291 nan 8.240 nan 0.000 0.506 79 I N 3.458 123.816 120.570 -0.353 0.000 2.312 79 I HA 0.291 4.461 4.170 0.000 0.000 0.291 79 I C -0.616 175.335 176.117 -0.277 0.000 1.031 79 I CA -0.453 60.722 61.300 -0.207 0.000 1.293 79 I CB 0.292 38.236 38.000 -0.094 0.000 1.403 79 I HN 0.570 nan 8.210 nan 0.000 0.484 80 Y N 4.290 124.578 120.300 -0.019 0.000 2.568 80 Y HA 0.281 4.831 4.550 0.000 0.000 0.327 80 Y C 0.499 176.413 175.900 0.023 0.000 1.163 80 Y CA -0.886 57.205 58.100 -0.015 0.000 1.219 80 Y CB 0.817 39.267 38.460 -0.016 0.000 1.308 80 Y HN 0.561 nan 8.280 nan 0.000 0.503 81 D N 0.024 120.565 120.400 0.235 0.000 2.447 81 D HA 0.079 4.720 4.640 0.000 0.000 0.265 81 D C 0.998 177.383 176.300 0.140 0.000 1.250 81 D CA -0.516 53.595 54.000 0.186 0.000 1.046 81 D CB 0.487 41.400 40.800 0.188 0.000 1.095 81 D HN 0.679 nan 8.370 nan 0.000 0.555 82 R N -0.518 120.049 120.500 0.112 0.000 2.193 82 R HA -0.048 4.293 4.340 0.000 0.000 0.229 82 R C 0.367 176.689 176.300 0.036 0.000 1.110 82 R CA 1.172 57.315 56.100 0.071 0.000 0.988 82 R CB -0.519 29.820 30.300 0.065 0.000 0.871 82 R HN 0.277 nan 8.270 nan 0.000 0.458 83 N N -0.277 118.443 118.700 0.033 0.000 2.177 83 N HA 0.130 4.870 4.740 0.000 0.000 0.218 83 N C 0.299 175.781 175.510 -0.048 0.000 1.182 83 N CA 0.687 53.735 53.050 -0.004 0.000 0.882 83 N CB 1.706 40.199 38.487 0.009 0.000 1.052 83 N HN 0.486 nan 8.380 nan 0.000 0.519 84 G N 0.513 109.281 108.800 -0.054 0.000 2.130 84 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 84 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 84 G C -0.229 174.681 174.900 0.016 0.000 0.999 84 G CA -0.208 44.769 45.100 -0.206 0.000 0.686 84 G HN 0.143 nan 8.290 nan 0.000 0.515 85 V N 1.752 121.742 119.914 0.127 0.000 2.488 85 V HA 0.407 4.527 4.120 0.000 0.000 0.277 85 V C -1.463 174.746 176.094 0.190 0.000 1.046 85 V CA -1.401 60.980 62.300 0.136 0.000 0.986 85 V CB 1.295 33.161 31.823 0.072 0.000 0.989 85 V HN 0.174 nan 8.190 nan 0.000 0.475 86 P HA 0.333 nan 4.420 nan 0.000 0.271 86 P C 0.319 177.506 177.300 -0.189 0.000 1.216 86 P CA 0.101 63.165 63.100 -0.059 0.000 0.771 86 P CB 1.054 32.700 31.700 -0.090 0.000 0.864 87 I N 1.356 121.779 120.570 -0.246 0.000 3.443 87 I HA 0.240 4.410 4.170 0.000 0.000 0.277 87 I C 0.660 176.664 176.117 -0.187 0.000 1.169 87 I CA 0.372 61.520 61.300 -0.254 0.000 1.419 87 I CB 0.227 38.130 38.000 -0.162 0.000 1.331 87 I HN 0.254 nan 8.210 nan 0.000 0.458 88 A N 2.186 124.850 122.820 -0.260 0.000 2.410 88 A HA 0.591 4.911 4.320 0.000 0.000 0.289 88 A C -0.823 176.506 177.584 -0.424 0.000 1.200 88 A CA -0.393 51.401 52.037 -0.406 0.000 0.751 88 A CB 0.309 19.161 19.000 -0.247 0.000 1.161 88 A HN 0.290 nan 8.150 nan 0.000 0.459 89 E N 2.282 122.223 120.200 -0.431 0.000 2.248 89 E HA 0.371 4.722 4.350 0.000 0.000 0.267 89 E C -1.394 175.030 176.600 -0.294 0.000 0.877 89 E CA -0.933 55.261 56.400 -0.344 0.000 0.759 89 E CB 1.855 31.377 29.700 -0.297 0.000 1.182 89 E HN 0.366 nan 8.360 nan 0.000 0.418 90 D N 2.256 122.513 120.400 -0.239 0.000 2.487 90 D HA 0.083 4.724 4.640 0.000 0.000 0.243 90 D C -0.602 175.596 176.300 -0.171 0.000 1.154 90 D CA 0.341 54.225 54.000 -0.194 0.000 0.876 90 D CB 1.040 41.739 40.800 -0.168 0.000 1.161 90 D HN 0.586 nan 8.370 nan 0.000 0.478 91 A N 3.362 126.090 122.820 -0.155 0.000 2.795 91 A HA 0.221 4.541 4.320 0.000 0.000 0.282 91 A C 0.334 177.838 177.584 -0.133 0.000 0.964 91 A CA -0.549 51.413 52.037 -0.125 0.000 1.045 91 A CB 0.117 19.047 19.000 -0.117 0.000 1.174 91 A HN 0.406 nan 8.150 nan 0.000 0.493 92 T N 2.436 116.893 114.554 -0.163 0.000 2.834 92 T HA 0.373 4.724 4.350 0.000 0.000 0.298 92 T C 0.860 175.284 174.700 -0.460 0.000 0.966 92 T CA 0.699 62.628 62.100 -0.285 0.000 1.141 92 T CB 0.611 69.302 68.868 -0.296 0.000 0.905 92 T HN 0.711 nan 8.240 nan 0.000 0.535 93 S N 2.745 118.177 115.700 -0.446 0.000 2.722 93 S HA 0.719 5.189 4.470 0.000 0.000 0.292 93 S C -1.179 173.042 174.600 -0.632 0.000 1.135 93 S CA -0.845 57.112 58.200 -0.405 0.000 1.003 93 S CB 0.681 63.799 63.200 -0.135 0.000 1.067 93 S HN 0.576 nan 8.310 nan 0.000 0.546 94 Y N -0.275 120.057 120.300 0.053 0.000 2.499 94 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 94 Y C -0.056 175.968 175.900 0.207 0.000 0.987 94 Y CA -1.093 57.077 58.100 0.117 0.000 1.044 94 Y CB 1.872 40.338 38.460 0.011 0.000 1.245 94 Y HN 0.640 nan 8.280 nan 0.000 0.461 95 N N 1.229 120.188 118.700 0.432 0.000 2.354 95 N HA 0.353 5.093 4.740 0.000 0.000 0.287 95 N C -1.476 174.230 175.510 0.326 0.000 1.016 95 N CA -0.520 52.720 53.050 0.317 0.000 0.871 95 N CB 2.950 41.563 38.487 0.211 0.000 1.299 95 N HN 0.406 nan 8.380 nan 0.000 0.482 96 V N 3.508 123.522 119.914 0.167 0.000 2.567 96 V HA 0.519 4.640 4.120 0.000 0.000 0.289 96 V C -0.984 175.228 176.094 0.197 0.000 1.049 96 V CA -0.041 62.164 62.300 -0.159 0.000 0.969 96 V CB 0.283 31.870 31.823 -0.393 0.000 0.995 96 V HN 0.695 nan 8.190 nan 0.000 0.471 97 Y N 3.826 124.121 120.300 -0.008 0.000 2.677 97 Y HA 0.922 5.472 4.550 0.001 0.000 0.334 97 Y C -0.679 175.336 175.900 0.192 0.000 1.154 97 Y CA -0.967 57.227 58.100 0.156 0.000 1.070 97 Y CB 1.535 40.024 38.460 0.048 0.000 1.294 97 Y HN 0.779 nan 8.280 nan 0.000 0.475 98 A N 1.009 124.004 122.820 0.291 0.000 2.427 98 A HA 0.691 5.011 4.320 0.000 0.000 0.298 98 A C -1.980 175.723 177.584 0.198 0.000 1.036 98 A CA -0.785 51.352 52.037 0.166 0.000 0.701 98 A CB 1.382 20.542 19.000 0.267 0.000 1.250 98 A HN 0.744 nan 8.150 nan 0.000 0.412 99 V N 3.602 123.618 119.914 0.170 0.000 2.383 99 V HA 0.330 4.450 4.120 0.000 0.000 0.275 99 V C 0.836 177.059 176.094 0.215 0.000 1.036 99 V CA 0.209 62.626 62.300 0.195 0.000 0.889 99 V CB 0.872 32.819 31.823 0.207 0.000 0.985 99 V HN 0.863 nan 8.190 nan 0.000 0.459 100 I N -0.519 120.151 120.570 0.166 0.000 4.154 100 I HA 0.420 4.590 4.170 0.000 0.000 0.334 100 I C 0.502 176.630 176.117 0.018 0.000 1.371 100 I CA -0.179 61.242 61.300 0.201 0.000 1.110 100 I CB 0.587 38.709 38.000 0.204 0.000 1.085 100 I HN 0.411 nan 8.210 nan 0.000 0.398 101 D N 4.590 124.938 120.400 -0.086 0.000 2.363 101 D HA 0.046 4.686 4.640 0.000 0.000 0.263 101 D C 0.189 176.074 176.300 -0.691 0.000 1.258 101 D CA 0.425 54.279 54.000 -0.243 0.000 0.907 101 D CB 0.700 41.421 40.800 -0.132 0.000 1.107 101 D HN 0.658 nan 8.370 nan 0.000 0.495 114 V N 0.399 120.408 119.914 0.159 0.000 2.555 114 V HA 0.309 4.430 4.120 0.000 0.000 0.286 114 V C 0.525 176.712 176.094 0.155 0.000 1.044 114 V CA 0.012 62.381 62.300 0.116 0.000 1.026 114 V CB 1.260 33.232 31.823 0.249 0.000 0.981 114 V HN 1.004 nan 8.190 nan 0.000 0.480 115 E N 2.510 122.669 120.200 -0.069 0.000 2.285 115 E HA 0.030 4.380 4.350 0.000 0.000 0.194 115 E C 0.967 177.449 176.600 -0.198 0.000 0.997 115 E CA 0.714 57.056 56.400 -0.097 0.000 0.845 115 E CB -0.001 29.592 29.700 -0.178 0.000 0.782 115 E HN 0.889 nan 8.360 nan 0.000 0.491 116 K N -1.980 118.053 120.400 -0.612 0.000 3.088 116 K HA -0.179 4.141 4.320 0.000 0.000 0.351 116 K C 1.667 177.686 176.600 -0.968 0.000 0.649 116 K CA 1.170 56.666 56.287 -1.319 0.000 1.514 116 K CB -1.435 30.698 32.500 -0.613 0.000 1.031 116 K HN 0.153 nan 8.250 nan 0.000 0.538 117 T N 0.684 114.968 114.554 -0.450 0.000 2.942 117 T HA -0.039 4.312 4.350 0.000 0.000 0.265 117 T C 1.378 175.991 174.700 -0.146 0.000 1.062 117 T CA 1.608 63.563 62.100 -0.240 0.000 1.139 117 T CB 0.012 68.793 68.868 -0.145 0.000 0.883 117 T HN 0.316 nan 8.240 nan 0.000 0.468 118 Q N -0.158 119.570 119.800 -0.120 0.000 2.515 118 Q HA 0.098 4.438 4.340 0.000 0.000 0.212 118 Q C -0.082 176.036 176.000 0.198 0.000 0.970 118 Q CA -0.068 55.750 55.803 0.024 0.000 0.941 118 Q CB -0.014 28.736 28.738 0.019 0.000 0.998 118 Q HN 0.444 nan 8.270 nan 0.000 0.518 119 F N 0.969 120.890 119.950 -0.048 0.000 2.532 119 F HA -0.033 4.494 4.527 0.000 0.000 0.323 119 F C 1.443 177.209 175.800 -0.058 0.000 1.234 119 F CA -0.130 57.836 58.000 -0.057 0.000 1.323 119 F CB -0.135 38.845 39.000 -0.034 0.000 1.183 119 F HN 0.136 nan 8.300 nan 0.000 0.589 120 N N -1.378 117.397 118.700 0.125 0.000 2.292 120 N HA -0.269 4.471 4.740 0.000 0.000 0.219 120 N C 1.326 176.840 175.510 0.006 0.000 1.011 120 N CA 1.723 54.799 53.050 0.042 0.000 2.776 120 N CB -0.742 37.775 38.487 0.048 0.000 0.819 120 N HN 0.444 nan 8.380 nan 0.000 0.457 121 K N 0.809 121.218 120.400 0.015 0.000 2.057 121 K HA 0.082 4.402 4.320 0.000 0.000 0.206 121 K C 1.727 178.299 176.600 -0.047 0.000 1.050 121 K CA 1.509 57.794 56.287 -0.002 0.000 0.935 121 K CB -0.246 32.258 32.500 0.007 0.000 0.715 121 K HN 0.204 nan 8.250 nan 0.000 0.439 122 V N 1.291 121.140 119.914 -0.109 0.000 2.515 122 V HA -0.197 3.923 4.120 0.000 0.000 0.250 122 V C 2.367 178.184 176.094 -0.461 0.000 1.058 122 V CA 1.832 63.931 62.300 -0.336 0.000 1.064 122 V CB -0.609 30.975 31.823 -0.399 0.000 0.675 122 V HN 0.276 nan 8.190 nan 0.000 0.461 123 A N -0.611 122.063 122.820 -0.242 0.000 2.014 123 A HA -0.160 4.160 4.320 0.000 0.000 0.218 123 A C 2.169 179.755 177.584 0.004 0.000 1.163 123 A CA 1.454 53.411 52.037 -0.132 0.000 0.652 123 A CB -0.297 18.663 19.000 -0.066 0.000 0.808 123 A HN 0.602 nan 8.150 nan 0.000 0.449 124 E N -0.504 119.701 120.200 0.007 0.000 2.112 124 E HA -0.057 4.293 4.350 0.000 0.000 0.190 124 E C 1.848 178.526 176.600 0.131 0.000 0.979 124 E CA 1.020 57.456 56.400 0.061 0.000 0.814 124 E CB -0.026 29.691 29.700 0.028 0.000 0.762 124 E HN 0.394 nan 8.360 nan 0.000 0.460 125 V N 0.659 120.661 119.914 0.147 0.000 2.548 125 V HA -0.175 3.946 4.120 0.000 0.000 0.249 125 V C 1.697 178.023 176.094 0.388 0.000 1.055 125 V CA 1.209 63.662 62.300 0.255 0.000 1.065 125 V CB -0.388 31.596 31.823 0.269 0.000 0.681 125 V HN 0.207 nan 8.190 nan 0.000 0.462 126 F N 0.044 120.007 119.950 0.022 0.000 2.407 126 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 126 F C 2.280 178.103 175.800 0.039 0.000 1.097 126 F CA 1.304 59.296 58.000 -0.012 0.000 1.422 126 F CB -0.866 38.055 39.000 -0.132 0.000 1.067 126 F HN 0.291 nan 8.300 nan 0.000 0.539 127 H N -0.412 118.749 119.070 0.151 0.000 2.482 127 H HA 0.021 4.577 4.556 -0.000 0.000 0.286 127 H C 2.268 177.594 175.328 -0.002 0.000 1.017 127 H CA 1.342 57.425 56.048 0.059 0.000 1.322 127 H CB 0.183 29.969 29.762 0.040 0.000 1.426 127 H HN 0.106 nan 8.280 nan 0.000 0.546 128 K N -0.754 119.660 120.400 0.024 0.000 1.991 128 K HA -0.110 4.210 4.320 0.000 0.000 0.207 128 K C 0.865 177.260 176.600 -0.342 0.000 1.045 128 K CA 1.585 57.756 56.287 -0.192 0.000 0.937 128 K CB 0.053 32.419 32.500 -0.224 0.000 0.720 128 K HN 0.309 nan 8.250 nan 0.000 0.438 129 Y N -1.210 119.075 120.300 -0.026 0.000 2.462 129 Y HA 0.149 4.699 4.550 0.000 0.000 0.253 129 Y C 1.197 177.048 175.900 -0.082 0.000 1.095 129 Y CA -0.131 57.938 58.100 -0.052 0.000 1.283 129 Y CB 0.648 39.081 38.460 -0.045 0.000 1.138 129 Y HN 0.007 nan 8.280 nan 0.000 0.522 130 L N -0.034 121.207 121.223 0.030 0.000 2.693 130 L HA 0.174 4.514 4.340 0.000 0.000 0.235 130 L C 0.038 176.864 176.870 -0.073 0.000 1.127 130 L CA 0.352 55.159 54.840 -0.054 0.000 0.914 130 L CB 0.112 42.058 42.059 -0.189 0.000 1.193 130 L HN 0.094 nan 8.230 nan 0.000 0.502 131 D N 1.302 121.638 120.400 -0.106 0.000 3.278 131 D HA -0.256 4.385 4.640 0.000 0.000 0.233 131 D C -0.302 175.942 176.300 -0.093 0.000 1.149 131 D CA 0.744 54.650 54.000 -0.156 0.000 0.957 131 D CB -0.379 40.350 40.800 -0.119 0.000 0.913 131 D HN 0.213 nan 8.370 nan 0.000 0.409 132 M N 1.687 121.266 119.600 -0.035 0.000 2.433 132 M HA 0.201 4.681 4.480 0.000 0.000 0.290 132 M C -0.890 175.552 176.300 0.235 0.000 1.173 132 M CA -0.755 54.587 55.300 0.071 0.000 0.905 132 M CB 1.864 34.538 32.600 0.123 0.000 1.692 132 M HN -0.082 nan 8.290 nan 0.000 0.462 133 E N 1.782 122.087 120.200 0.175 0.000 2.415 133 E HA -0.043 4.307 4.350 0.000 0.000 0.263 133 E C 0.369 177.098 176.600 0.216 0.000 0.995 133 E CA 0.191 56.715 56.400 0.206 0.000 0.915 133 E CB 0.521 30.308 29.700 0.146 0.000 0.951 133 E HN 0.579 nan 8.360 nan 0.000 0.449 134 E N 2.063 122.329 120.200 0.109 0.000 2.160 134 E HA -0.235 4.116 4.350 0.000 0.000 0.195 134 E C 1.471 178.112 176.600 0.068 0.000 0.991 134 E CA 1.422 57.846 56.400 0.040 0.000 0.810 134 E CB 0.131 29.769 29.700 -0.103 0.000 0.742 134 E HN 0.617 nan 8.360 nan 0.000 0.466 135 S N -0.469 115.282 115.700 0.084 0.000 2.402 135 S HA -0.210 4.260 4.470 0.000 0.000 0.229 135 S C 1.963 176.634 174.600 0.118 0.000 1.021 135 S CA 0.905 59.154 58.200 0.082 0.000 0.974 135 S CB -0.647 62.598 63.200 0.075 0.000 0.800 135 S HN 0.474 nan 8.310 nan 0.000 0.484 136 Y N 2.654 122.991 120.300 0.062 0.000 2.224 136 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 136 Y C 2.230 178.203 175.900 0.122 0.000 1.146 136 Y CA 1.415 59.569 58.100 0.090 0.000 1.182 136 Y CB -0.351 38.180 38.460 0.118 0.000 0.983 136 Y HN 0.152 nan 8.280 nan 0.000 0.524 137 V N 0.577 120.614 119.914 0.206 0.000 2.427 137 V HA -0.261 3.859 4.120 0.000 0.000 0.248 137 V C 2.283 178.347 176.094 -0.050 0.000 1.051 137 V CA 2.096 64.479 62.300 0.138 0.000 1.048 137 V CB -0.589 31.230 31.823 -0.006 0.000 0.666 137 V HN 0.326 nan 8.190 nan 0.000 0.456 138 R N 0.213 120.667 120.500 -0.078 0.000 2.075 138 R HA -0.158 4.183 4.340 0.000 0.000 0.232 138 R C 2.334 178.555 176.300 -0.133 0.000 1.126 138 R CA 1.687 57.714 56.100 -0.121 0.000 0.963 138 R CB -0.351 29.939 30.300 -0.017 0.000 0.858 138 R HN 0.608 nan 8.270 nan 0.000 0.435 139 E N 0.555 120.684 120.200 -0.119 0.000 2.058 139 E HA -0.220 4.130 4.350 0.000 0.000 0.194 139 E C 2.232 178.709 176.600 -0.204 0.000 0.997 139 E CA 1.079 57.395 56.400 -0.141 0.000 0.801 139 E CB 0.002 29.606 29.700 -0.161 0.000 0.746 139 E HN 0.265 nan 8.360 nan 0.000 0.450 140 Q N 0.303 119.925 119.800 -0.296 0.000 2.084 140 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 140 Q C 2.387 178.205 176.000 -0.303 0.000 0.978 140 Q CA 1.129 56.722 55.803 -0.350 0.000 0.844 140 Q CB -0.224 28.233 28.738 -0.467 0.000 0.898 140 Q HN 0.370 nan 8.270 nan 0.000 0.426 141 L N 0.194 121.224 121.223 -0.322 0.000 2.291 141 L HA -0.048 4.293 4.340 0.000 0.000 0.214 141 L C 1.752 178.513 176.870 -0.181 0.000 1.120 141 L CA 0.558 55.129 54.840 -0.450 0.000 0.799 141 L CB 0.017 41.352 42.059 -1.207 0.000 0.925 141 L HN -0.012 nan 8.230 nan 0.000 0.446 142 S N -1.237 114.410 115.700 -0.088 0.000 2.605 142 S HA 0.083 4.553 4.470 0.000 0.000 0.217 142 S C 0.514 175.120 174.600 0.010 0.000 0.958 142 S CA -0.203 58.035 58.200 0.064 0.000 0.919 142 S CB -0.063 63.180 63.200 0.072 0.000 0.780 142 S HN 0.362 nan 8.310 nan 0.000 0.507 143 Q N 2.643 122.415 119.800 -0.045 0.000 2.300 143 Q HA 0.151 4.491 4.340 0.000 0.000 0.280 143 Q C -2.371 173.617 176.000 -0.021 0.000 1.033 143 Q CA -1.123 54.650 55.803 -0.051 0.000 0.903 143 Q CB 0.142 28.824 28.738 -0.093 0.000 1.195 143 Q HN 0.180 nan 8.270 nan 0.000 0.386 144 P HA 0.123 nan 4.420 nan 0.000 0.281 144 P C -0.524 176.764 177.300 -0.019 0.000 1.249 144 P CA -0.360 62.734 63.100 -0.010 0.000 0.810 144 P CB 0.681 32.376 31.700 -0.009 0.000 1.008 145 N N -1.067 117.622 118.700 -0.018 0.000 2.800 145 N HA -0.155 4.585 4.740 0.000 0.000 0.250 145 N C -0.908 174.585 175.510 -0.028 0.000 1.078 145 N CA 0.852 53.888 53.050 -0.023 0.000 0.804 145 N CB -1.576 36.898 38.487 -0.022 0.000 1.135 145 N HN 0.414 nan 8.380 nan 0.000 0.565 146 L N 0.618 121.824 121.223 -0.029 0.000 2.313 146 L HA 0.275 4.616 4.340 0.000 0.000 0.283 146 L C 1.496 178.350 176.870 -0.027 0.000 1.013 146 L CA -0.624 54.194 54.840 -0.035 0.000 0.816 146 L CB 1.683 43.712 42.059 -0.051 0.000 1.236 146 L HN -0.117 nan 8.230 nan 0.000 0.419 147 K N 1.670 122.054 120.400 -0.028 0.000 1.991 147 K HA -0.068 4.252 4.320 0.000 0.000 0.207 147 K C 0.328 176.932 176.600 0.006 0.000 1.045 147 K CA 1.134 57.409 56.287 -0.021 0.000 0.937 147 K CB 0.123 32.609 32.500 -0.024 0.000 0.720 147 K HN 0.608 nan 8.250 nan 0.000 0.438 148 Q N 0.127 119.928 119.800 0.002 0.000 2.399 148 Q HA 0.581 4.922 4.340 0.000 0.000 0.276 148 Q C -1.158 174.827 176.000 -0.025 0.000 1.098 148 Q CA -0.935 54.889 55.803 0.035 0.000 0.827 148 Q CB 2.399 31.175 28.738 0.063 0.000 1.386 148 Q HN -0.167 nan 8.270 nan 0.000 0.443 149 V N 1.271 121.165 119.914 -0.033 0.000 2.760 149 V HA 0.418 4.538 4.120 0.000 0.000 0.309 149 V C -0.616 175.301 176.094 -0.296 0.000 1.077 149 V CA -0.475 61.705 62.300 -0.201 0.000 0.910 149 V CB 2.281 33.924 31.823 -0.300 0.000 1.008 149 V HN 0.984 nan 8.190 nan 0.000 0.424 150 S N 2.838 118.335 115.700 -0.337 0.000 2.690 150 S HA 0.704 5.174 4.470 0.000 0.000 0.285 150 S C -0.448 173.803 174.600 -0.581 0.000 1.135 150 S CA -0.221 57.828 58.200 -0.251 0.000 1.020 150 S CB 0.929 64.101 63.200 -0.047 0.000 1.159 150 S HN 0.586 nan 8.310 nan 0.000 0.534 151 F N 0.528 120.579 119.950 0.169 0.000 2.856 151 F HA 0.431 4.959 4.527 0.001 0.000 0.333 151 F C 1.085 177.068 175.800 0.304 0.000 1.200 151 F CA 0.265 58.434 58.000 0.283 0.000 1.128 151 F CB 0.185 39.378 39.000 0.321 0.000 1.172 151 F HN 0.913 nan 8.300 nan 0.000 0.511 152 G N 1.414 110.398 108.800 0.307 0.000 2.645 152 G HA2 -0.128 3.832 3.960 0.000 0.000 0.239 152 G HA3 -0.128 3.832 3.960 0.000 0.000 0.239 152 G C 1.098 176.076 174.900 0.130 0.000 1.331 152 G CA 0.003 45.229 45.100 0.209 0.000 0.890 152 G HN 0.585 nan 8.290 nan 0.000 0.572 153 A N -1.015 121.842 122.820 0.062 0.000 1.972 153 A HA 0.032 4.352 4.320 0.000 0.000 0.219 153 A C 2.261 179.858 177.584 0.022 0.000 1.169 153 A CA 2.419 54.475 52.037 0.032 0.000 0.635 153 A CB -0.347 18.656 19.000 0.006 0.000 0.810 153 A HN 0.576 nan 8.150 nan 0.000 0.446 154 K N -0.532 119.870 120.400 0.003 0.000 2.365 154 K HA -0.041 4.280 4.320 0.000 0.000 0.199 154 K C 1.661 178.263 176.600 0.003 0.000 1.045 154 K CA 0.936 57.215 56.287 -0.014 0.000 0.962 154 K CB -0.378 32.090 32.500 -0.054 0.000 0.759 154 K HN 0.465 nan 8.250 nan 0.000 0.469 155 G N 1.027 109.864 108.800 0.061 0.000 3.042 155 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 155 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 155 G C 0.229 175.189 174.900 0.100 0.000 1.166 155 G CA -0.205 44.939 45.100 0.073 0.000 0.767 155 G HN 0.139 nan 8.290 nan 0.000 0.546 156 N N -0.076 118.672 118.700 0.080 0.000 2.361 156 N HA 0.483 5.223 4.740 0.000 0.000 0.302 156 N C 0.763 176.307 175.510 0.057 0.000 1.074 156 N CA 0.295 53.393 53.050 0.080 0.000 0.850 156 N CB 1.685 40.210 38.487 0.064 0.000 1.228 156 N HN 0.152 nan 8.380 nan 0.000 0.491 157 G N 0.789 109.623 108.800 0.056 0.000 2.160 157 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 157 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 157 G C -0.109 174.816 174.900 0.042 0.000 1.022 157 G CA -0.287 44.831 45.100 0.029 0.000 0.741 157 G HN 0.564 nan 8.290 nan 0.000 0.508 158 I N 2.398 123.020 120.570 0.087 0.000 2.587 158 I HA 0.239 4.409 4.170 0.000 0.000 0.284 158 I C 1.620 177.811 176.117 0.123 0.000 1.134 158 I CA 0.344 61.700 61.300 0.094 0.000 1.410 158 I CB 0.479 38.559 38.000 0.133 0.000 1.392 158 I HN 0.345 nan 8.210 nan 0.000 0.545 159 T N 2.359 116.962 114.554 0.081 0.000 2.802 159 T HA -0.023 4.327 4.350 0.000 0.000 0.305 159 T C 0.955 175.759 174.700 0.173 0.000 1.053 159 T CA -0.166 62.003 62.100 0.115 0.000 1.058 159 T CB 0.656 69.564 68.868 0.068 0.000 0.988 159 T HN 0.561 nan 8.240 nan 0.000 0.539 160 Y N 1.731 122.112 120.300 0.135 0.000 2.207 160 Y HA -0.067 4.483 4.550 -0.000 0.000 0.287 160 Y C 2.639 178.478 175.900 -0.101 0.000 1.156 160 Y CA 1.974 60.125 58.100 0.085 0.000 1.182 160 Y CB -0.939 37.592 38.460 0.118 0.000 0.979 160 Y HN 0.847 nan 8.280 nan 0.000 0.521 161 A N 0.470 123.312 122.820 0.037 0.000 1.877 161 A HA -0.239 4.082 4.320 0.000 0.000 0.216 161 A C 2.000 179.450 177.584 -0.224 0.000 1.186 161 A CA 2.080 54.078 52.037 -0.066 0.000 0.620 161 A CB -0.782 18.224 19.000 0.009 0.000 0.822 161 A HN 0.576 nan 8.150 nan 0.000 0.443 162 N N -0.717 117.865 118.700 -0.197 0.000 2.216 162 N HA -0.091 4.649 4.740 0.000 0.000 0.183 162 N C 1.685 176.955 175.510 -0.399 0.000 1.017 162 N CA 1.329 54.214 53.050 -0.275 0.000 0.861 162 N CB -0.477 37.944 38.487 -0.110 0.000 0.986 162 N HN 0.466 nan 8.380 nan 0.000 0.428 163 M N 0.163 119.484 119.600 -0.464 0.000 2.108 163 M HA -0.097 4.384 4.480 0.000 0.000 0.261 163 M C 1.353 177.188 176.300 -0.776 0.000 1.066 163 M CA 1.429 56.245 55.300 -0.807 0.000 1.107 163 M CB -0.207 31.709 32.600 -1.140 0.000 1.356 163 M HN 0.099 nan 8.290 nan 0.000 0.406 164 M N -0.878 118.292 119.600 -0.717 0.000 2.319 164 M HA -0.077 4.404 4.480 0.000 0.000 0.265 164 M C 2.090 178.147 176.300 -0.404 0.000 1.068 164 M CA 1.026 55.984 55.300 -0.569 0.000 1.118 164 M CB -1.028 31.218 32.600 -0.590 0.000 1.395 164 M HN 0.249 nan 8.290 nan 0.000 0.435 165 S N 1.105 116.524 115.700 -0.469 0.000 2.383 165 S HA -0.021 4.449 4.470 0.000 0.000 0.227 165 S C 1.911 176.256 174.600 -0.424 0.000 1.026 165 S CA 1.015 58.885 58.200 -0.549 0.000 0.981 165 S CB -0.236 62.316 63.200 -1.079 0.000 0.818 165 S HN 0.397 nan 8.310 nan 0.000 0.472 166 I N 1.048 121.418 120.570 -0.332 0.000 2.406 166 I HA -0.076 4.094 4.170 0.000 0.000 0.249 166 I C 2.371 178.495 176.117 0.011 0.000 1.122 166 I CA 0.925 62.190 61.300 -0.058 0.000 1.431 166 I CB -0.184 37.869 38.000 0.089 0.000 1.087 166 I HN 0.105 nan 8.210 nan 0.000 0.424 167 K N 1.609 121.975 120.400 -0.056 0.000 2.209 167 K HA -0.168 4.152 4.320 0.000 0.000 0.204 167 K C 1.776 178.354 176.600 -0.036 0.000 1.048 167 K CA 1.105 57.379 56.287 -0.022 0.000 0.940 167 K CB -0.083 32.356 32.500 -0.102 0.000 0.729 167 K HN 0.428 nan 8.250 nan 0.000 0.451 168 K N 0.563 120.923 120.400 -0.067 0.000 2.505 168 K HA 0.057 4.377 4.320 0.000 0.000 0.192 168 K C -0.039 176.556 176.600 -0.008 0.000 1.025 168 K CA 0.383 56.644 56.287 -0.044 0.000 1.086 168 K CB 0.265 32.727 32.500 -0.063 0.000 0.840 168 K HN 0.037 nan 8.250 nan 0.000 0.514 176 K N 2.723 123.102 120.400 -0.034 0.000 2.502 176 K HA 0.867 5.188 4.320 0.000 0.000 0.254 176 K C 0.477 177.067 176.600 -0.016 0.000 0.947 176 K CA 0.388 56.656 56.287 -0.032 0.000 0.834 176 K CB 1.484 33.954 32.500 -0.051 0.000 1.112 176 K HN 1.016 nan 8.250 nan 0.000 0.427 177 G N 3.880 112.680 108.800 -0.000 0.000 3.246 177 G HA2 -0.002 3.959 3.960 0.000 0.000 0.218 177 G HA3 -0.002 3.959 3.960 0.000 0.000 0.218 177 G C -0.511 174.359 174.900 -0.051 0.000 0.978 177 G CA -0.331 44.785 45.100 0.026 0.000 0.825 177 G HN 0.423 nan 8.290 nan 0.000 0.546 178 I N 2.425 122.946 120.570 -0.082 0.000 2.396 178 I HA 0.508 4.678 4.170 0.000 0.000 0.289 178 I C -0.403 175.525 176.117 -0.315 0.000 1.056 178 I CA 0.051 61.242 61.300 -0.183 0.000 1.365 178 I CB 0.971 38.926 38.000 -0.074 0.000 1.407 178 I HN 0.054 nan 8.210 nan 0.000 0.509 179 D N 5.519 125.507 120.400 -0.686 0.000 2.592 179 D HA 0.580 5.220 4.640 0.000 0.000 0.263 179 D C -1.474 174.356 176.300 -0.783 0.000 1.132 179 D CA -0.262 53.363 54.000 -0.625 0.000 0.996 179 D CB 2.261 42.710 40.800 -0.584 0.000 1.442 179 D HN 0.093 nan 8.370 nan 0.000 0.486 180 F N -0.018 119.891 119.950 -0.069 0.000 2.565 180 F HA 0.394 4.921 4.527 0.000 0.000 0.313 180 F C 0.797 176.779 175.800 0.303 0.000 1.091 180 F CA -0.626 57.459 58.000 0.142 0.000 0.915 180 F CB 2.111 41.144 39.000 0.056 0.000 1.208 180 F HN 0.066 nan 8.300 nan 0.000 0.453 181 T N -2.179 112.680 114.554 0.509 0.000 2.936 181 T HA 0.731 5.081 4.350 0.000 0.000 0.282 181 T C -0.157 174.752 174.700 0.349 0.000 1.003 181 T CA -0.743 61.572 62.100 0.358 0.000 1.005 181 T CB 1.615 70.614 68.868 0.219 0.000 1.097 181 T HN 0.646 nan 8.240 nan 0.000 0.532 182 T N -1.319 113.368 114.554 0.223 0.000 2.895 182 T HA 0.605 4.956 4.350 0.000 0.000 0.283 182 T C -0.314 174.387 174.700 0.002 0.000 1.014 182 T CA -0.858 61.304 62.100 0.103 0.000 1.037 182 T CB 1.353 70.281 68.868 0.099 0.000 1.006 182 T HN 0.479 nan 8.240 nan 0.000 0.468 183 S N 3.839 119.473 115.700 -0.110 0.000 2.426 183 S HA 0.425 4.896 4.470 0.000 0.000 0.236 183 S C -2.617 171.907 174.600 -0.127 0.000 1.368 183 S CA -1.016 57.131 58.200 -0.088 0.000 1.154 183 S CB 0.342 63.499 63.200 -0.072 0.000 1.037 183 S HN 0.608 nan 8.310 nan 0.000 0.481 184 P HA 0.261 nan 4.420 nan 0.000 0.271 184 P C -0.499 176.761 177.300 -0.066 0.000 1.226 184 P CA -0.176 62.879 63.100 -0.075 0.000 0.765 184 P CB 0.331 32.017 31.700 -0.023 0.000 0.835 185 N N 2.396 121.043 118.700 -0.088 0.000 2.500 185 N HA 0.309 5.049 4.740 0.000 0.000 0.291 185 N C -1.276 174.169 175.510 -0.108 0.000 1.092 185 N CA -0.783 52.222 53.050 -0.076 0.000 0.890 185 N CB 1.166 39.606 38.487 -0.078 0.000 1.466 185 N HN 0.005 nan 8.380 nan 0.000 0.507 186 R N 1.538 121.974 120.500 -0.106 0.000 2.297 186 R HA 0.520 4.860 4.340 0.000 0.000 0.308 186 R C -0.740 175.373 176.300 -0.312 0.000 1.029 186 R CA -0.276 55.685 56.100 -0.232 0.000 0.929 186 R CB 0.690 30.858 30.300 -0.220 0.000 1.046 186 R HN 0.418 nan 8.270 nan 0.000 0.461 187 S N 3.980 119.427 115.700 -0.422 0.000 2.437 187 S HA 0.404 4.874 4.470 0.000 0.000 0.305 187 S C -1.340 172.944 174.600 -0.527 0.000 1.109 187 S CA -0.516 57.484 58.200 -0.332 0.000 1.099 187 S CB 0.315 63.391 63.200 -0.206 0.000 1.004 187 S HN 0.559 nan 8.310 nan 0.000 0.475 188 Y N 5.342 125.597 120.300 -0.075 0.000 2.919 188 Y HA 0.352 4.902 4.550 0.001 0.000 0.341 188 Y C -1.804 174.040 175.900 -0.092 0.000 1.045 188 Y CA -1.904 56.142 58.100 -0.090 0.000 1.218 188 Y CB 0.870 39.297 38.460 -0.055 0.000 1.137 188 Y HN 0.567 nan 8.280 nan 0.000 0.577 189 P HA -0.140 nan 4.420 nan 0.000 0.219 189 P C 0.901 178.181 177.300 -0.033 0.000 1.146 189 P CA 1.353 64.426 63.100 -0.043 0.000 0.808 189 P CB 0.435 32.085 31.700 -0.084 0.000 0.779 190 N N -1.019 117.635 118.700 -0.076 0.000 2.461 190 N HA 0.018 4.758 4.740 0.000 0.000 0.188 190 N C 1.448 177.009 175.510 0.084 0.000 1.134 190 N CA 1.139 54.157 53.050 -0.053 0.000 0.878 190 N CB -0.052 38.222 38.487 -0.355 0.000 0.972 190 N HN 0.128 nan 8.380 nan 0.000 0.456 191 G N 1.504 110.353 108.800 0.081 0.000 2.596 191 G HA2 -0.366 3.594 3.960 0.000 0.000 0.304 191 G HA3 -0.366 3.594 3.960 0.000 0.000 0.304 191 G C -0.061 174.903 174.900 0.107 0.000 1.189 191 G CA 0.077 45.229 45.100 0.086 0.000 0.986 191 G HN 0.433 nan 8.290 nan 0.000 0.548 192 Q N 0.653 120.514 119.800 0.102 0.000 2.325 192 Q HA 0.509 4.849 4.340 0.000 0.000 0.256 192 Q C -1.345 174.765 176.000 0.183 0.000 1.142 192 Q CA -0.200 55.661 55.803 0.098 0.000 0.902 192 Q CB -0.297 28.472 28.738 0.052 0.000 1.350 192 Q HN 0.620 nan 8.270 nan 0.000 0.449 193 F N 3.359 123.312 119.950 0.004 0.000 3.287 193 F HA 0.372 4.900 4.527 0.001 0.000 0.379 193 F C -0.101 175.721 175.800 0.036 0.000 1.268 193 F CA 0.122 58.138 58.000 0.026 0.000 1.220 193 F CB 0.622 39.648 39.000 0.045 0.000 1.687 193 F HN 0.626 nan 8.300 nan 0.000 0.648 194 A N 3.155 125.920 122.820 -0.091 0.000 2.665 194 A HA -0.276 4.044 4.320 0.000 0.000 0.301 194 A C 1.613 179.274 177.584 0.128 0.000 1.509 194 A CA 1.286 53.325 52.037 0.004 0.000 0.789 194 A CB -2.192 16.820 19.000 0.019 0.000 1.024 194 A HN 0.858 nan 8.150 nan 0.000 0.460 195 S N 0.177 115.920 115.700 0.072 0.000 2.359 195 S HA -0.248 4.222 4.470 0.000 0.000 0.223 195 S C 2.403 177.016 174.600 0.022 0.000 1.039 195 S CA 2.101 60.317 58.200 0.027 0.000 1.042 195 S CB -0.438 62.752 63.200 -0.016 0.000 0.915 195 S HN 1.767 nan 8.310 nan 0.000 0.439 196 S N 0.957 116.687 115.700 0.049 0.000 2.383 196 S HA -0.055 4.416 4.470 0.000 0.000 0.227 196 S C 1.689 176.364 174.600 0.124 0.000 1.026 196 S CA 0.762 58.997 58.200 0.058 0.000 0.981 196 S CB -0.656 62.575 63.200 0.053 0.000 0.818 196 S HN 0.382 nan 8.310 nan 0.000 0.472 197 F N 2.562 122.506 119.950 -0.010 0.000 2.102 197 F HA 0.070 4.598 4.527 0.000 0.000 0.298 197 F C 1.999 177.814 175.800 0.024 0.000 1.105 197 F CA 0.788 58.790 58.000 0.005 0.000 1.239 197 F CB -0.365 38.636 39.000 0.003 0.000 0.991 197 F HN 0.142 nan 8.300 nan 0.000 0.474 198 I N -0.060 120.544 120.570 0.057 0.000 2.233 198 I HA 0.062 4.232 4.170 0.000 0.000 0.243 198 I C 1.735 177.832 176.117 -0.034 0.000 1.093 198 I CA 1.465 62.758 61.300 -0.011 0.000 1.380 198 I CB -1.970 36.101 38.000 0.119 0.000 1.067 198 I HN 0.285 nan 8.210 nan 0.000 0.413 199 G N 1.240 110.018 108.800 -0.036 0.000 2.681 199 G HA2 -0.205 3.756 3.960 0.000 0.000 0.220 199 G HA3 -0.205 3.756 3.960 0.000 0.000 0.220 199 G C -0.685 174.177 174.900 -0.063 0.000 1.353 199 G CA -0.514 44.557 45.100 -0.047 0.000 0.872 199 G HN 0.229 nan 8.290 nan 0.000 0.557 200 L N -0.004 121.208 121.223 -0.017 0.000 2.410 200 L HA 0.722 5.062 4.340 0.000 0.000 0.270 200 L C 0.527 177.451 176.870 0.090 0.000 0.983 200 L CA -0.644 54.219 54.840 0.038 0.000 0.822 200 L CB 2.177 44.224 42.059 -0.019 0.000 1.285 200 L HN 1.276 nan 8.230 nan 0.000 0.409 201 A N 3.388 126.309 122.820 0.169 0.000 2.260 201 A HA 0.670 4.990 4.320 0.000 0.000 0.308 201 A C -0.582 177.053 177.584 0.085 0.000 1.254 201 A CA -0.342 51.746 52.037 0.086 0.000 0.874 201 A CB 0.806 19.834 19.000 0.046 0.000 1.153 201 A HN 0.760 nan 8.150 nan 0.000 0.527 202 Q N 0.668 120.502 119.800 0.057 0.000 2.297 202 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 202 Q C -0.677 175.364 176.000 0.068 0.000 1.045 202 Q CA -1.181 54.659 55.803 0.062 0.000 0.861 202 Q CB 2.232 31.004 28.738 0.057 0.000 1.344 202 Q HN 0.731 nan 8.270 nan 0.000 0.452 203 L N 2.435 123.696 121.223 0.062 0.000 2.559 203 L HA 0.031 4.371 4.340 0.000 0.000 0.274 203 L C -0.984 175.958 176.870 0.119 0.000 1.205 203 L CA 1.100 55.979 54.840 0.065 0.000 0.907 203 L CB -0.220 41.859 42.059 0.033 0.000 1.153 203 L HN 0.563 nan 8.230 nan 0.000 0.490 204 H N 4.492 123.566 119.070 0.007 0.000 2.679 204 H HA 0.336 4.892 4.556 0.000 0.000 0.360 204 H C -1.227 174.108 175.328 0.012 0.000 1.105 204 H CA -0.805 55.249 56.048 0.009 0.000 1.196 204 H CB 1.540 31.308 29.762 0.010 0.000 1.636 204 H HN 0.819 nan 8.280 nan 0.000 0.531 205 E N 3.853 123.743 120.200 -0.517 0.000 2.227 205 E HA 0.148 4.498 4.350 0.000 0.000 0.282 205 E C -0.529 175.817 176.600 -0.423 0.000 1.015 205 E CA -0.777 55.418 56.400 -0.341 0.000 0.823 205 E CB 0.754 30.318 29.700 -0.228 0.000 1.081 205 E HN 0.556 nan 8.360 nan 0.000 0.396 206 N N 2.692 121.309 118.700 -0.138 0.000 2.434 206 N HA 0.020 4.760 4.740 0.000 0.000 0.266 206 N C 0.773 176.267 175.510 -0.027 0.000 1.223 206 N CA -0.267 52.766 53.050 -0.029 0.000 0.972 206 N CB 0.692 39.206 38.487 0.045 0.000 1.207 206 N HN 0.584 nan 8.380 nan 0.000 0.525 207 E N 0.455 120.663 120.200 0.012 0.000 2.070 207 E HA -0.229 4.121 4.350 0.000 0.000 0.197 207 E C 0.638 177.242 176.600 0.006 0.000 1.004 207 E CA 1.502 57.907 56.400 0.010 0.000 0.805 207 E CB -0.063 29.651 29.700 0.024 0.000 0.744 207 E HN 0.602 nan 8.360 nan 0.000 0.451 208 D N -1.112 119.298 120.400 0.016 0.000 2.378 208 D HA -0.054 4.587 4.640 0.000 0.000 0.227 208 D C 1.301 177.607 176.300 0.010 0.000 1.012 208 D CA 1.018 55.029 54.000 0.018 0.000 0.905 208 D CB 0.293 41.113 40.800 0.033 0.000 0.895 208 D HN 0.330 nan 8.370 nan 0.000 0.532 209 G N 0.407 109.206 108.800 -0.003 0.000 2.217 209 G HA2 -0.308 3.653 3.960 0.000 0.000 0.246 209 G HA3 -0.308 3.653 3.960 0.000 0.000 0.246 209 G C 0.444 175.343 174.900 -0.002 0.000 0.990 209 G CA 0.460 45.552 45.100 -0.013 0.000 0.627 209 G HN 0.829 nan 8.290 nan 0.000 0.522 210 S N -0.157 115.556 115.700 0.021 0.000 2.584 210 S HA 0.643 5.113 4.470 0.000 0.000 0.270 210 S C 0.001 174.619 174.600 0.030 0.000 1.346 210 S CA 0.377 58.604 58.200 0.045 0.000 1.018 210 S CB 1.706 64.950 63.200 0.073 0.000 0.899 210 S HN 0.526 nan 8.310 nan 0.000 0.542 211 K N 0.919 121.346 120.400 0.044 0.000 2.259 211 K HA 0.706 5.026 4.320 0.000 0.000 0.249 211 K C -0.730 175.905 176.600 0.057 0.000 0.942 211 K CA -0.517 55.789 56.287 0.032 0.000 0.816 211 K CB 2.164 34.673 32.500 0.016 0.000 1.155 211 K HN 0.891 nan 8.250 nan 0.000 0.428 212 S N 0.862 116.603 115.700 0.068 0.000 2.656 212 S HA 0.509 4.979 4.470 0.000 0.000 0.273 212 S C -1.016 173.627 174.600 0.070 0.000 1.168 212 S CA -1.109 57.134 58.200 0.071 0.000 0.817 212 S CB 0.586 63.837 63.200 0.085 0.000 1.146 212 S HN 0.355 nan 8.310 nan 0.000 0.475 213 L N 1.195 122.442 121.223 0.040 0.000 2.326 213 L HA 0.650 4.990 4.340 0.000 0.000 0.278 213 L C -1.036 175.848 176.870 0.023 0.000 1.092 213 L CA -0.693 54.162 54.840 0.026 0.000 0.810 213 L CB 1.199 43.252 42.059 -0.010 0.000 1.153 213 L HN 0.633 nan 8.230 nan 0.000 0.439 214 L N 2.375 123.608 121.223 0.017 0.000 2.470 214 L HA 0.595 4.936 4.340 0.000 0.000 0.268 214 L C 0.084 176.939 176.870 -0.025 0.000 0.964 214 L CA -0.023 54.800 54.840 -0.028 0.000 0.839 214 L CB 1.902 43.898 42.059 -0.105 0.000 1.276 214 L HN 0.523 nan 8.230 nan 0.000 0.403 215 G N 1.636 110.419 108.800 -0.029 0.000 2.365 215 G HA2 0.388 4.348 3.960 0.000 0.000 0.249 215 G HA3 0.388 4.348 3.960 0.000 0.000 0.249 215 G C 0.538 175.419 174.900 -0.031 0.000 1.288 215 G CA 0.453 45.541 45.100 -0.019 0.000 0.887 215 G HN 0.856 nan 8.290 nan 0.000 0.524 216 T N -2.126 112.418 114.554 -0.017 0.000 2.986 216 T HA 0.436 4.786 4.350 0.000 0.000 0.264 216 T C 0.741 175.430 174.700 -0.017 0.000 0.964 216 T CA 0.572 62.660 62.100 -0.021 0.000 0.895 216 T CB 0.142 69.004 68.868 -0.009 0.000 1.163 216 T HN 1.273 nan 8.240 nan 0.000 0.517 217 S N -0.842 114.848 115.700 -0.017 0.000 2.595 217 S HA 0.680 5.150 4.470 0.000 0.000 0.270 217 S C 0.418 175.001 174.600 -0.029 0.000 1.145 217 S CA -0.289 57.900 58.200 -0.019 0.000 0.825 217 S CB 1.022 64.213 63.200 -0.014 0.000 1.107 217 S HN 1.481 nan 8.310 nan 0.000 0.461 218 G N 1.392 110.173 108.800 -0.033 0.000 2.564 218 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 218 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 218 G C 0.703 175.537 174.900 -0.110 0.000 1.242 218 G CA 0.498 45.557 45.100 -0.069 0.000 0.951 218 G HN 1.041 nan 8.290 nan 0.000 0.564 219 M N 0.062 119.555 119.600 -0.179 0.000 2.117 219 M HA -0.063 4.417 4.480 0.000 0.000 0.262 219 M C 2.534 178.783 176.300 -0.086 0.000 1.065 219 M CA 2.148 57.348 55.300 -0.168 0.000 1.114 219 M CB -0.507 31.965 32.600 -0.213 0.000 1.361 219 M HN 0.636 nan 8.290 nan 0.000 0.408 220 E N 0.438 120.607 120.200 -0.052 0.000 2.114 220 E HA -0.206 4.144 4.350 0.000 0.000 0.199 220 E C 2.111 178.693 176.600 -0.029 0.000 1.008 220 E CA 2.091 58.478 56.400 -0.021 0.000 0.810 220 E CB -0.358 29.357 29.700 0.024 0.000 0.739 220 E HN 0.610 nan 8.360 nan 0.000 0.456 221 S N -0.056 115.624 115.700 -0.034 0.000 2.421 221 S HA 0.033 4.503 4.470 0.000 0.000 0.224 221 S C 2.253 176.831 174.600 -0.037 0.000 1.035 221 S CA 0.704 58.883 58.200 -0.035 0.000 0.953 221 S CB 0.065 63.246 63.200 -0.032 0.000 0.810 221 S HN -0.000 nan 8.310 nan 0.000 0.497 222 S N 2.053 117.727 115.700 -0.044 0.000 2.383 222 S HA 0.211 4.681 4.470 0.000 0.000 0.227 222 S C 1.234 175.812 174.600 -0.038 0.000 1.026 222 S CA 0.934 59.109 58.200 -0.041 0.000 0.981 222 S CB -0.413 62.756 63.200 -0.051 0.000 0.818 222 S HN 0.479 nan 8.310 nan 0.000 0.472 223 L N 1.752 122.949 121.223 -0.045 0.000 2.912 223 L HA 0.294 4.634 4.340 0.000 0.000 0.240 223 L C 1.413 178.264 176.870 -0.032 0.000 1.262 223 L CA -0.264 54.554 54.840 -0.037 0.000 1.058 223 L CB -0.457 41.577 42.059 -0.043 0.000 1.383 223 L HN 0.161 nan 8.230 nan 0.000 0.512 224 N N 0.594 119.276 118.700 -0.031 0.000 2.058 224 N HA -0.191 4.549 4.740 0.000 0.000 0.191 224 N C 1.920 177.416 175.510 -0.023 0.000 1.037 224 N CA 1.911 54.944 53.050 -0.029 0.000 0.848 224 N CB 0.163 38.630 38.487 -0.033 0.000 1.021 224 N HN 0.169 nan 8.380 nan 0.000 0.422 225 S N 0.149 115.837 115.700 -0.020 0.000 2.381 225 S HA -0.201 4.270 4.470 0.000 0.000 0.230 225 S C 1.983 176.576 174.600 -0.012 0.000 1.052 225 S CA 1.496 59.688 58.200 -0.013 0.000 1.068 225 S CB -0.544 62.649 63.200 -0.011 0.000 0.918 225 S HN 0.366 nan 8.310 nan 0.000 0.448 226 I N 0.836 121.398 120.570 -0.014 0.000 2.252 226 I HA -0.135 4.035 4.170 0.000 0.000 0.245 226 I C 2.046 178.154 176.117 -0.015 0.000 1.102 226 I CA 1.106 62.399 61.300 -0.012 0.000 1.385 226 I CB -0.288 37.705 38.000 -0.011 0.000 1.064 226 I HN 0.201 nan 8.210 nan 0.000 0.414 227 L N 0.086 121.295 121.223 -0.023 0.000 2.240 227 L HA -0.045 4.295 4.340 0.000 0.000 0.211 227 L C 2.681 179.534 176.870 -0.030 0.000 1.106 227 L CA 0.825 55.646 54.840 -0.031 0.000 0.793 227 L CB -0.525 41.509 42.059 -0.041 0.000 0.927 227 L HN 0.201 nan 8.230 nan 0.000 0.446 228 A N -0.187 122.621 122.820 -0.021 0.000 1.855 228 A HA 0.331 4.651 4.320 0.000 0.000 0.213 228 A C 1.435 179.015 177.584 -0.006 0.000 1.195 228 A CA 1.097 53.125 52.037 -0.014 0.000 0.610 228 A CB -0.705 18.289 19.000 -0.010 0.000 0.837 228 A HN 0.432 nan 8.150 nan 0.000 0.444 229 G N -2.316 106.481 108.800 -0.004 0.000 2.725 229 G HA2 0.000 3.960 3.960 0.000 0.000 0.220 229 G HA3 0.000 3.960 3.960 0.000 0.000 0.220 229 G C -0.241 174.665 174.900 0.010 0.000 1.357 229 G CA -0.215 44.886 45.100 0.002 0.000 0.866 229 G HN 1.039 nan 8.290 nan 0.000 0.548 230 T N 1.329 115.891 114.554 0.014 0.000 2.812 230 T HA 0.542 4.892 4.350 0.000 0.000 0.282 230 T C -0.772 173.943 174.700 0.026 0.000 0.990 230 T CA -0.604 61.507 62.100 0.019 0.000 0.960 230 T CB 1.665 70.543 68.868 0.016 0.000 0.948 230 T HN 0.572 nan 8.240 nan 0.000 0.438 231 D N 2.338 122.757 120.400 0.033 0.000 2.390 231 D HA 0.403 5.043 4.640 0.000 0.000 0.249 231 D C 0.682 177.003 176.300 0.035 0.000 1.144 231 D CA 0.311 54.335 54.000 0.040 0.000 0.880 231 D CB 1.469 42.298 40.800 0.049 0.000 1.182 231 D HN 0.659 nan 8.370 nan 0.000 0.451 232 G N 0.000 108.821 108.800 0.035 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.118 45.100 0.029 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925