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 3alq_1_W DATA FIRST_RESID 17 DATA SEQUENCE TcRLREYYDQ TAQMccSKcS PGQHAKVFcT KTSDTVcDSc EDSTYTQLWN DATA SEQUENCE WVPEcLScGS RcSSDQVETQ AcTREQNRIc TcRPGWYcAL SKQEGcRLcA DATA SEQUENCE PLRKcRPGFG VARPGTETSD VVcKPcAPGT FSNTTSSTDI cRPHQIcNVV DATA SEQUENCE AIPGNASMDA Vc 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.706 174.700 0.009 0.000 1.109 17 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 17 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 18 c N 1.569 120.182 118.600 0.022 0.000 2.349 18 c HA 0.672 5.242 4.570 -0.000 0.000 0.361 18 c C 1.367 175.454 174.090 -0.006 0.000 1.189 18 c CA -1.044 55.292 56.329 0.011 0.000 2.155 18 c CB 0.676 43.195 42.510 0.016 0.000 2.336 18 c HN 0.866 nan 8.230 nan 0.000 0.540 19 R N 0.198 120.683 120.500 -0.026 0.000 2.896 19 R HA 0.314 4.654 4.340 -0.000 0.000 0.283 19 R C -0.093 176.179 176.300 -0.047 0.000 1.201 19 R CA -0.470 55.606 56.100 -0.040 0.000 1.178 19 R CB 0.109 30.375 30.300 -0.055 0.000 1.152 19 R HN 0.578 nan 8.270 nan 0.000 0.590 20 L N 1.148 122.325 121.223 -0.077 0.000 2.397 20 L HA 0.070 4.410 4.340 -0.000 0.000 0.271 20 L C 0.355 177.104 176.870 -0.201 0.000 1.148 20 L CA 0.271 55.038 54.840 -0.121 0.000 0.825 20 L CB 0.421 42.396 42.059 -0.141 0.000 1.117 20 L HN 0.606 nan 8.230 nan 0.000 0.456 21 R N 0.918 121.264 120.500 -0.256 0.000 3.963 21 R HA -0.175 4.165 4.340 -0.000 0.000 0.394 21 R C -0.915 175.346 176.300 -0.065 0.000 1.131 21 R CA 1.170 57.065 56.100 -0.341 0.000 1.059 21 R CB -1.442 28.437 30.300 -0.700 0.000 1.614 21 R HN 0.679 nan 8.270 nan 0.000 0.546 22 E N -0.530 119.663 120.200 -0.011 0.000 2.288 22 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 22 E C -0.966 175.677 176.600 0.073 0.000 0.885 22 E CA -1.063 55.344 56.400 0.013 0.000 0.767 22 E CB 1.619 31.279 29.700 -0.066 0.000 1.220 22 E HN 0.177 nan 8.360 nan 0.000 0.427 23 Y N -0.692 119.518 120.300 -0.150 0.000 2.570 23 Y HA 0.503 5.053 4.550 -0.000 0.000 0.345 23 Y C -1.461 174.318 175.900 -0.201 0.000 1.014 23 Y CA -1.507 56.462 58.100 -0.218 0.000 1.063 23 Y CB 0.718 38.775 38.460 -0.671 0.000 1.272 23 Y HN 0.531 nan 8.280 nan 0.000 0.477 24 Y N 3.043 123.218 120.300 -0.208 0.000 2.365 24 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 24 Y C -0.286 175.485 175.900 -0.214 0.000 1.016 24 Y CA -0.291 57.661 58.100 -0.247 0.000 1.196 24 Y CB 0.518 38.924 38.460 -0.090 0.000 1.167 24 Y HN 0.807 nan 8.280 nan 0.000 0.509 25 D N 5.391 125.311 120.400 -0.800 0.000 2.274 25 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 25 D C 0.178 176.230 176.300 -0.413 0.000 1.104 25 D CA -0.045 53.699 54.000 -0.427 0.000 0.840 25 D CB 1.604 42.149 40.800 -0.424 0.000 1.100 25 D HN 0.840 nan 8.370 nan 0.000 0.477 26 Q N 1.416 121.178 119.800 -0.063 0.000 1.993 26 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 26 Q C 1.848 177.825 176.000 -0.038 0.000 0.984 26 Q CA 1.655 57.477 55.803 0.032 0.000 0.837 26 Q CB -0.072 28.729 28.738 0.104 0.000 0.902 26 Q HN 0.526 nan 8.270 nan 0.000 0.423 27 T N 0.638 115.172 114.554 -0.034 0.000 2.760 27 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 27 T C 1.579 176.241 174.700 -0.063 0.000 1.047 27 T CA 1.428 63.506 62.100 -0.038 0.000 1.139 27 T CB -0.177 68.670 68.868 -0.036 0.000 0.855 27 T HN 0.411 nan 8.240 nan 0.000 0.471 28 A N -0.382 122.365 122.820 -0.122 0.000 2.343 28 A HA 0.212 4.532 4.320 -0.000 0.000 0.223 28 A C 1.013 178.484 177.584 -0.188 0.000 1.214 28 A CA 0.071 52.023 52.037 -0.141 0.000 0.900 28 A CB 0.265 19.170 19.000 -0.158 0.000 0.942 28 A HN 0.310 nan 8.150 nan 0.000 0.507 29 Q N -1.943 117.709 119.800 -0.246 0.000 2.416 29 Q HA -0.206 4.134 4.340 -0.000 0.000 0.235 29 Q C -0.057 175.743 176.000 -0.333 0.000 0.773 29 Q CA 1.673 57.364 55.803 -0.187 0.000 1.286 29 Q CB -2.094 26.629 28.738 -0.025 0.000 1.556 29 Q HN 0.752 nan 8.270 nan 0.000 0.650 30 M N -1.190 118.039 119.600 -0.618 0.000 2.846 30 M HA 0.407 4.887 4.480 -0.000 0.000 0.282 30 M C -0.230 175.670 176.300 -0.667 0.000 1.266 30 M CA -0.713 54.302 55.300 -0.475 0.000 0.766 30 M CB 1.919 34.379 32.600 -0.233 0.000 1.739 30 M HN 0.030 nan 8.290 nan 0.000 0.442 31 c N 0.992 119.399 118.600 -0.323 0.000 2.536 31 c HA 0.586 5.156 4.570 -0.000 0.000 0.396 31 c C -0.159 173.700 174.090 -0.386 0.000 1.279 31 c CA -0.505 55.633 56.329 -0.319 0.000 2.148 31 c CB -0.450 41.985 42.510 -0.125 0.000 2.584 31 c HN 0.740 nan 8.230 nan 0.000 0.579 32 c N 1.649 119.914 118.600 -0.558 0.000 2.994 32 c HA 0.577 5.147 4.570 -0.000 0.000 0.304 32 c C 0.227 174.145 174.090 -0.287 0.000 1.273 32 c CA -0.567 55.493 56.329 -0.448 0.000 1.537 32 c CB 1.554 43.725 42.510 -0.564 0.000 2.001 32 c HN 0.926 nan 8.230 nan 0.000 0.471 33 S N 1.128 116.772 115.700 -0.093 0.000 2.565 33 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 33 S C -0.129 174.590 174.600 0.199 0.000 1.326 33 S CA -0.165 58.059 58.200 0.039 0.000 1.045 33 S CB 0.306 63.532 63.200 0.044 0.000 0.918 33 S HN 0.520 nan 8.310 nan 0.000 0.505 34 K N 1.315 121.897 120.400 0.304 0.000 2.143 34 K HA 0.322 4.642 4.320 -0.000 0.000 0.272 34 K C -0.321 176.551 176.600 0.454 0.000 1.001 34 K CA -0.611 55.952 56.287 0.459 0.000 0.915 34 K CB 0.743 33.583 32.500 0.568 0.000 1.047 34 K HN 0.579 nan 8.250 nan 0.000 0.458 35 c N 1.993 120.781 118.600 0.313 0.000 2.689 35 c HA 0.086 4.656 4.570 -0.000 0.000 0.409 35 c C 1.228 175.367 174.090 0.081 0.000 1.293 35 c CA -0.530 55.894 56.329 0.158 0.000 2.136 35 c CB -0.087 42.436 42.510 0.022 0.000 2.719 35 c HN 0.864 nan 8.230 nan 0.000 0.644 36 S N 1.989 117.534 115.700 -0.258 0.000 2.687 36 S HA 0.510 4.980 4.470 -0.000 0.000 0.283 36 S C -2.932 171.300 174.600 -0.613 0.000 1.170 36 S CA -1.187 56.416 58.200 -0.996 0.000 1.008 36 S CB 0.687 63.267 63.200 -1.033 0.000 1.026 36 S HN 0.543 nan 8.310 nan 0.000 0.541 37 P HA 0.201 nan 4.420 nan 0.000 0.263 37 P C 1.068 178.231 177.300 -0.228 0.000 1.175 37 P CA 1.714 64.602 63.100 -0.354 0.000 0.761 37 P CB 0.037 31.542 31.700 -0.325 0.000 0.794 38 G N 1.815 110.545 108.800 -0.117 0.000 2.234 38 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 38 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 38 G C -0.214 174.653 174.900 -0.054 0.000 0.997 38 G CA 0.205 45.267 45.100 -0.064 0.000 0.623 38 G HN 0.725 nan 8.290 nan 0.000 0.514 39 Q N -0.177 119.570 119.800 -0.089 0.000 2.372 39 Q HA 0.708 5.048 4.340 -0.000 0.000 0.273 39 Q C -0.218 175.748 176.000 -0.056 0.000 1.078 39 Q CA -0.678 55.079 55.803 -0.077 0.000 0.806 39 Q CB 1.412 30.079 28.738 -0.118 0.000 1.332 39 Q HN 0.832 nan 8.270 nan 0.000 0.435 40 H N 0.348 119.368 119.070 -0.084 0.000 2.760 40 H HA 0.813 5.369 4.556 -0.000 0.000 0.301 40 H C -1.012 174.257 175.328 -0.098 0.000 1.498 40 H CA -0.791 55.203 56.048 -0.091 0.000 1.525 40 H CB 1.057 30.766 29.762 -0.088 0.000 1.771 40 H HN 0.751 nan 8.280 nan 0.000 0.827 41 A N 0.601 123.372 122.820 -0.082 0.000 2.252 41 A HA 0.230 4.550 4.320 -0.000 0.000 0.309 41 A C 1.037 178.505 177.584 -0.194 0.000 1.285 41 A CA -0.643 51.228 52.037 -0.275 0.000 0.900 41 A CB 0.337 19.036 19.000 -0.502 0.000 1.157 41 A HN 0.881 nan 8.150 nan 0.000 0.536 42 K N 1.987 122.217 120.400 -0.282 0.000 2.166 42 K HA 0.225 4.545 4.320 -0.000 0.000 0.201 42 K C -0.414 176.175 176.600 -0.018 0.000 1.052 42 K CA 1.116 57.353 56.287 -0.084 0.000 0.969 42 K CB 0.247 32.670 32.500 -0.129 0.000 0.761 42 K HN 0.488 nan 8.250 nan 0.000 0.459 43 V N 2.178 122.041 119.914 -0.084 0.000 2.567 43 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 43 V C -0.943 175.140 176.094 -0.017 0.000 1.047 43 V CA -0.919 61.392 62.300 0.019 0.000 0.880 43 V CB 1.222 33.065 31.823 0.033 0.000 1.009 43 V HN 0.035 nan 8.190 nan 0.000 0.429 44 F N 3.134 123.127 119.950 0.071 0.000 2.459 44 F HA 0.290 4.817 4.527 -0.000 0.000 0.346 44 F C 1.373 177.193 175.800 0.034 0.000 1.128 44 F CA -0.198 57.851 58.000 0.082 0.000 1.268 44 F CB 0.336 39.395 39.000 0.099 0.000 1.161 44 F HN 0.723 nan 8.300 nan 0.000 0.583 45 c N 1.953 120.655 118.600 0.171 0.000 2.638 45 c HA 0.396 4.966 4.570 -0.000 0.000 0.410 45 c C 0.770 174.877 174.090 0.028 0.000 1.404 45 c CA -0.800 55.555 56.329 0.043 0.000 1.651 45 c CB -1.574 40.906 42.510 -0.050 0.000 2.495 45 c HN 0.932 nan 8.230 nan 0.000 0.606 46 T N 1.016 115.578 114.554 0.014 0.000 2.816 46 T HA 0.247 4.597 4.350 -0.000 0.000 0.282 46 T C 0.936 175.614 174.700 -0.037 0.000 0.993 46 T CA -0.253 61.846 62.100 -0.003 0.000 0.994 46 T CB 0.815 69.686 68.868 0.005 0.000 1.025 46 T HN 0.838 nan 8.240 nan 0.000 0.529 47 K N 0.082 120.458 120.400 -0.040 0.000 2.103 47 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 47 K C 2.363 178.935 176.600 -0.046 0.000 1.048 47 K CA 2.227 58.482 56.287 -0.054 0.000 0.930 47 K CB -0.832 31.643 32.500 -0.042 0.000 0.716 47 K HN 0.871 nan 8.250 nan 0.000 0.444 48 T N -2.413 112.122 114.554 -0.032 0.000 2.814 48 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 48 T C 1.220 175.903 174.700 -0.029 0.000 1.037 48 T CA 0.557 62.642 62.100 -0.027 0.000 1.143 48 T CB -0.459 68.399 68.868 -0.017 0.000 0.866 48 T HN 0.213 nan 8.240 nan 0.000 0.431 49 S N 0.840 116.525 115.700 -0.024 0.000 2.713 49 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 49 S C -0.497 174.083 174.600 -0.033 0.000 1.168 49 S CA -0.866 57.320 58.200 -0.023 0.000 0.994 49 S CB 1.241 64.434 63.200 -0.011 0.000 1.054 49 S HN 0.450 nan 8.310 nan 0.000 0.555 50 D N -0.498 119.884 120.400 -0.030 0.000 2.494 50 D HA 0.435 5.075 4.640 -0.000 0.000 0.259 50 D C -0.492 175.795 176.300 -0.022 0.000 1.109 50 D CA -0.473 53.504 54.000 -0.039 0.000 1.040 50 D CB 1.355 42.133 40.800 -0.037 0.000 1.175 50 D HN 0.580 nan 8.370 nan 0.000 0.584 51 T N 0.328 114.870 114.554 -0.019 0.000 2.928 51 T HA 0.267 4.617 4.350 -0.000 0.000 0.305 51 T C -0.081 174.603 174.700 -0.026 0.000 1.035 51 T CA -0.259 61.835 62.100 -0.010 0.000 1.145 51 T CB 0.483 69.365 68.868 0.024 0.000 0.963 51 T HN 0.092 nan 8.240 nan 0.000 0.545 52 V N 3.531 123.414 119.914 -0.052 0.000 2.370 52 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 52 V C 0.350 176.368 176.094 -0.126 0.000 1.023 52 V CA -0.756 61.504 62.300 -0.067 0.000 0.857 52 V CB 0.858 32.650 31.823 -0.051 0.000 0.985 52 V HN 1.078 nan 8.190 nan 0.000 0.443 53 c N 3.587 122.110 118.600 -0.127 0.000 2.531 53 c HA 0.837 5.407 4.570 -0.000 0.000 0.369 53 c C -0.105 173.834 174.090 -0.252 0.000 1.258 53 c CA -0.497 55.708 56.329 -0.207 0.000 1.876 53 c CB 1.600 44.032 42.510 -0.131 0.000 2.256 53 c HN 1.008 nan 8.230 nan 0.000 0.510 54 D N -0.582 119.582 120.400 -0.393 0.000 2.803 54 D HA 0.363 5.003 4.640 -0.000 0.000 0.218 54 D C -0.818 175.354 176.300 -0.214 0.000 1.245 54 D CA -0.115 53.707 54.000 -0.296 0.000 0.821 54 D CB 1.471 42.096 40.800 -0.292 0.000 1.626 54 D HN 0.529 nan 8.370 nan 0.000 0.487 55 S N 1.115 116.771 115.700 -0.073 0.000 2.579 55 S HA 0.217 4.687 4.470 -0.000 0.000 0.275 55 S C 0.074 174.717 174.600 0.073 0.000 1.345 55 S CA -0.580 57.612 58.200 -0.012 0.000 1.031 55 S CB 0.440 63.632 63.200 -0.013 0.000 0.892 55 S HN 0.589 nan 8.310 nan 0.000 0.529 56 c N 2.580 121.223 118.600 0.072 0.000 2.652 56 c HA 0.244 4.814 4.570 -0.000 0.000 0.412 56 c C 1.545 175.662 174.090 0.046 0.000 1.294 56 c CA -0.486 55.890 56.329 0.078 0.000 2.127 56 c CB -0.566 41.970 42.510 0.043 0.000 2.691 56 c HN 0.895 nan 8.230 nan 0.000 0.615 57 E N 0.612 120.831 120.200 0.031 0.000 4.019 57 E HA 0.119 4.469 4.350 -0.000 0.000 0.547 57 E C -0.355 176.254 176.600 0.015 0.000 0.480 57 E CA -0.128 56.283 56.400 0.019 0.000 3.361 57 E CB 0.198 29.903 29.700 0.008 0.000 2.299 57 E HN 0.621 nan 8.360 nan 0.000 0.456 58 D N 0.556 120.961 120.400 0.008 0.000 2.389 58 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 58 D C -0.577 175.732 176.300 0.015 0.000 1.128 58 D CA 0.317 54.322 54.000 0.009 0.000 0.884 58 D CB 0.683 41.485 40.800 0.003 0.000 1.194 58 D HN 0.431 nan 8.370 nan 0.000 0.441 59 S N -0.232 115.481 115.700 0.022 0.000 3.559 59 S HA -0.202 4.268 4.470 -0.000 0.000 0.369 59 S C 0.303 174.942 174.600 0.065 0.000 0.987 59 S CA 0.891 59.112 58.200 0.034 0.000 1.187 59 S CB -2.049 61.163 63.200 0.020 0.000 0.914 59 S HN 0.664 nan 8.310 nan 0.000 0.480 60 T N 0.480 115.084 114.554 0.082 0.000 2.923 60 T HA 0.688 5.038 4.350 -0.000 0.000 0.311 60 T C -1.034 173.757 174.700 0.151 0.000 1.183 60 T CA -0.394 61.760 62.100 0.090 0.000 1.020 60 T CB 1.445 70.311 68.868 -0.003 0.000 1.165 60 T HN 0.963 nan 8.240 nan 0.000 0.482 61 Y N -0.139 120.138 120.300 -0.037 0.000 2.705 61 Y HA 0.818 5.368 4.550 -0.000 0.000 0.332 61 Y C -1.061 174.811 175.900 -0.047 0.000 1.221 61 Y CA -0.920 57.156 58.100 -0.041 0.000 1.059 61 Y CB 1.354 39.789 38.460 -0.042 0.000 1.298 61 Y HN 0.740 nan 8.280 nan 0.000 0.459 62 T N -0.760 113.798 114.554 0.006 0.000 3.105 62 T HA 0.285 4.635 4.350 -0.000 0.000 0.321 62 T C -0.654 174.086 174.700 0.067 0.000 1.135 62 T CA -0.501 61.548 62.100 -0.085 0.000 1.053 62 T CB 1.579 70.375 68.868 -0.120 0.000 1.133 62 T HN 1.012 nan 8.240 nan 0.000 0.463 63 Q N 1.804 121.658 119.800 0.090 0.000 2.217 63 Q HA 0.468 4.808 4.340 -0.000 0.000 0.217 63 Q C -0.309 175.680 176.000 -0.017 0.000 0.844 63 Q CA -0.383 55.456 55.803 0.061 0.000 0.957 63 Q CB 0.072 28.881 28.738 0.119 0.000 1.127 63 Q HN 0.608 nan 8.270 nan 0.000 0.503 64 L N -0.226 120.970 121.223 -0.045 0.000 2.333 64 L HA 0.537 4.877 4.340 -0.000 0.000 0.263 64 L C -1.039 175.796 176.870 -0.058 0.000 1.014 64 L CA -0.964 53.867 54.840 -0.017 0.000 0.820 64 L CB 1.126 43.206 42.059 0.036 0.000 1.352 64 L HN 0.059 nan 8.230 nan 0.000 0.421 65 W N 2.115 123.435 121.300 0.035 0.000 2.381 65 W HA 0.280 4.940 4.660 -0.000 0.000 0.321 65 W C 0.417 176.972 176.519 0.060 0.000 1.407 65 W CA 0.396 57.779 57.345 0.064 0.000 1.274 65 W CB 0.086 29.603 29.460 0.095 0.000 1.310 65 W HN 0.642 nan 8.180 nan 0.000 0.551 66 N N 1.748 120.594 118.700 0.243 0.000 2.902 66 N HA 0.700 5.440 4.740 -0.000 0.000 0.268 66 N C -1.592 174.055 175.510 0.229 0.000 1.450 66 N CA -1.274 51.820 53.050 0.073 0.000 0.819 66 N CB 1.155 39.593 38.487 -0.081 0.000 1.540 66 N HN 0.363 nan 8.380 nan 0.000 0.545 67 W N 0.201 121.441 121.300 -0.100 0.000 1.375 67 W HA 0.566 5.226 4.660 0.000 0.000 0.310 67 W C -1.596 174.906 176.519 -0.029 0.000 0.887 67 W CA -1.086 56.175 57.345 -0.139 0.000 1.672 67 W CB -0.083 29.210 29.460 -0.278 0.000 1.824 67 W HN 0.456 nan 8.180 nan 0.000 0.448 68 V N -0.336 119.559 119.914 -0.031 0.000 2.617 68 V HA 0.622 4.742 4.120 -0.000 0.000 0.298 68 V C -1.665 174.491 176.094 0.102 0.000 1.048 68 V CA -2.332 59.968 62.300 0.001 0.000 0.964 68 V CB 1.756 33.525 31.823 -0.091 0.000 1.004 68 V HN 0.005 nan 8.190 nan 0.000 0.466 69 P HA 0.013 nan 4.420 nan 0.000 0.216 69 P C 0.226 177.527 177.300 0.001 0.000 1.153 69 P CA 1.400 64.620 63.100 0.201 0.000 0.848 69 P CB 0.231 32.040 31.700 0.182 0.000 0.787 70 E N -2.526 117.593 120.200 -0.134 0.000 2.445 70 E HA 0.296 4.646 4.350 -0.000 0.000 0.273 70 E C -0.671 175.766 176.600 -0.271 0.000 0.961 70 E CA -0.779 55.396 56.400 -0.374 0.000 0.807 70 E CB 1.223 30.767 29.700 -0.260 0.000 1.362 70 E HN -0.141 nan 8.360 nan 0.000 0.453 71 c N 0.449 118.874 118.600 -0.292 0.000 2.347 71 c HA 0.502 5.071 4.570 -0.000 0.000 0.366 71 c C 0.496 174.434 174.090 -0.254 0.000 1.241 71 c CA -0.648 55.549 56.329 -0.219 0.000 2.360 71 c CB -0.091 42.328 42.510 -0.153 0.000 2.290 71 c HN 0.419 nan 8.230 nan 0.000 0.587 72 L N 1.714 122.696 121.223 -0.403 0.000 2.350 72 L HA 0.257 4.597 4.340 -0.000 0.000 0.275 72 L C 0.507 177.202 176.870 -0.292 0.000 1.099 72 L CA 0.230 54.793 54.840 -0.462 0.000 0.808 72 L CB 0.501 42.046 42.059 -0.856 0.000 1.149 72 L HN 0.675 nan 8.230 nan 0.000 0.442 73 S N 0.956 116.591 115.700 -0.110 0.000 2.533 73 S HA 0.068 4.538 4.470 -0.000 0.000 0.282 73 S C 0.030 174.735 174.600 0.176 0.000 1.304 73 S CA -0.642 57.569 58.200 0.019 0.000 1.063 73 S CB 0.457 63.659 63.200 0.004 0.000 0.881 73 S HN 0.563 nan 8.310 nan 0.000 0.493 74 c N 3.729 122.447 118.600 0.195 0.000 2.652 74 c HA 0.492 5.062 4.570 -0.000 0.000 0.412 74 c C 1.573 175.709 174.090 0.077 0.000 1.294 74 c CA -0.582 55.849 56.329 0.170 0.000 2.127 74 c CB -0.506 42.056 42.510 0.086 0.000 2.691 74 c HN 0.968 nan 8.230 nan 0.000 0.615 75 G N 2.907 111.731 108.800 0.040 0.000 2.594 75 G HA2 0.400 4.359 3.960 -0.000 0.000 0.243 75 G HA3 0.400 4.359 3.960 -0.000 0.000 0.243 75 G C 0.246 175.144 174.900 -0.003 0.000 1.229 75 G CA 0.011 45.120 45.100 0.014 0.000 0.843 75 G HN 1.058 nan 8.290 nan 0.000 0.578 76 S N 1.038 116.735 115.700 -0.006 0.000 2.589 76 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 76 S C 0.714 175.301 174.600 -0.022 0.000 1.342 76 S CA -0.478 57.714 58.200 -0.012 0.000 1.005 76 S CB 0.640 63.833 63.200 -0.012 0.000 0.909 76 S HN 0.664 nan 8.310 nan 0.000 0.555 77 R N -0.140 120.345 120.500 -0.025 0.000 2.758 77 R HA 0.087 4.427 4.340 -0.000 0.000 0.263 77 R C 0.063 176.340 176.300 -0.038 0.000 1.010 77 R CA -0.171 55.910 56.100 -0.032 0.000 1.114 77 R CB -0.264 30.018 30.300 -0.031 0.000 0.985 77 R HN 0.660 nan 8.270 nan 0.000 0.439 78 c N 1.635 120.207 118.600 -0.047 0.000 2.679 78 c HA 0.020 4.590 4.570 -0.000 0.000 0.417 78 c C 1.638 175.693 174.090 -0.059 0.000 1.302 78 c CA -0.176 56.120 56.329 -0.056 0.000 1.973 78 c CB 0.481 42.951 42.510 -0.067 0.000 2.715 78 c HN 0.739 nan 8.230 nan 0.000 0.628 79 S N 1.858 117.521 115.700 -0.062 0.000 2.606 79 S HA 0.265 4.735 4.470 -0.000 0.000 0.257 79 S C 0.518 175.065 174.600 -0.089 0.000 1.327 79 S CA -0.309 57.852 58.200 -0.064 0.000 0.984 79 S CB 0.374 63.540 63.200 -0.057 0.000 0.941 79 S HN 0.993 nan 8.310 nan 0.000 0.576 80 S N 1.301 116.948 115.700 -0.088 0.000 2.579 80 S HA 0.203 4.673 4.470 -0.000 0.000 0.275 80 S C 0.007 174.491 174.600 -0.193 0.000 1.345 80 S CA -0.109 58.022 58.200 -0.116 0.000 1.031 80 S CB 0.231 63.381 63.200 -0.084 0.000 0.892 80 S HN 0.790 nan 8.310 nan 0.000 0.529 81 D N 0.044 120.286 120.400 -0.265 0.000 3.090 81 D HA -0.135 4.505 4.640 -0.000 0.000 0.215 81 D C -0.219 175.808 176.300 -0.454 0.000 1.140 81 D CA 1.186 54.895 54.000 -0.485 0.000 0.937 81 D CB -0.909 39.434 40.800 -0.761 0.000 1.108 81 D HN 0.794 nan 8.370 nan 0.000 0.420 82 Q N -0.616 119.021 119.800 -0.271 0.000 2.359 82 Q HA 0.678 5.018 4.340 -0.000 0.000 0.275 82 Q C -0.380 175.524 176.000 -0.159 0.000 1.082 82 Q CA -0.865 54.816 55.803 -0.204 0.000 0.849 82 Q CB 2.874 31.527 28.738 -0.141 0.000 1.377 82 Q HN -0.065 nan 8.270 nan 0.000 0.452 83 V N 1.019 120.858 119.914 -0.125 0.000 2.483 83 V HA 0.178 4.298 4.120 -0.000 0.000 0.297 83 V C -0.559 175.491 176.094 -0.074 0.000 1.027 83 V CA -0.734 61.508 62.300 -0.096 0.000 0.855 83 V CB 1.574 33.344 31.823 -0.088 0.000 0.995 83 V HN 0.754 nan 8.190 nan 0.000 0.424 84 E N 2.757 122.917 120.200 -0.066 0.000 1.881 84 E HA 0.050 4.400 4.350 -0.000 0.000 0.264 84 E C 1.191 177.760 176.600 -0.052 0.000 1.243 84 E CA 0.328 56.693 56.400 -0.058 0.000 0.965 84 E CB 0.610 30.277 29.700 -0.055 0.000 1.055 84 E HN 0.919 nan 8.360 nan 0.000 0.412 85 T N 0.927 115.451 114.554 -0.050 0.000 3.067 85 T HA -0.050 4.300 4.350 -0.000 0.000 0.261 85 T C 0.679 175.352 174.700 -0.044 0.000 1.110 85 T CA 0.120 62.195 62.100 -0.042 0.000 1.113 85 T CB 0.236 69.083 68.868 -0.036 0.000 0.917 85 T HN 0.418 nan 8.240 nan 0.000 0.499 86 Q N 0.121 119.889 119.800 -0.053 0.000 2.359 86 Q HA 0.659 4.999 4.340 -0.000 0.000 0.274 86 Q C -1.763 174.194 176.000 -0.072 0.000 1.074 86 Q CA -0.984 54.782 55.803 -0.061 0.000 0.810 86 Q CB 2.164 30.861 28.738 -0.069 0.000 1.342 86 Q HN 0.352 nan 8.270 nan 0.000 0.427 87 A N 1.932 124.710 122.820 -0.070 0.000 2.310 87 A HA 0.410 4.730 4.320 -0.000 0.000 0.299 87 A C -0.331 177.197 177.584 -0.094 0.000 1.147 87 A CA -0.551 51.444 52.037 -0.070 0.000 0.818 87 A CB 0.675 19.643 19.000 -0.053 0.000 1.096 87 A HN 0.905 nan 8.150 nan 0.000 0.495 88 c N 4.007 122.552 118.600 -0.093 0.000 2.624 88 c HA 0.552 5.122 4.570 -0.000 0.000 0.397 88 c C 1.128 175.174 174.090 -0.073 0.000 1.331 88 c CA 0.599 56.861 56.329 -0.112 0.000 1.716 88 c CB -1.824 40.639 42.510 -0.080 0.000 2.452 88 c HN 1.078 nan 8.230 nan 0.000 0.586 89 T N 3.562 118.067 114.554 -0.082 0.000 2.678 89 T HA 0.444 4.794 4.350 -0.000 0.000 0.260 89 T C 1.087 175.799 174.700 0.019 0.000 0.932 89 T CA -0.590 61.490 62.100 -0.032 0.000 1.043 89 T CB 0.707 69.552 68.868 -0.039 0.000 1.413 89 T HN 0.649 nan 8.240 nan 0.000 0.568 90 R N 0.083 120.598 120.500 0.026 0.000 2.200 90 R HA 0.169 4.509 4.340 -0.000 0.000 0.208 90 R C 1.727 178.078 176.300 0.085 0.000 1.033 90 R CA 1.000 57.135 56.100 0.059 0.000 1.000 90 R CB 0.058 30.369 30.300 0.019 0.000 0.906 90 R HN 0.699 nan 8.270 nan 0.000 0.462 91 E N 0.103 120.325 120.200 0.037 0.000 2.498 91 E HA 0.014 4.364 4.350 -0.000 0.000 0.203 91 E C -0.300 176.315 176.600 0.025 0.000 1.013 91 E CA -0.036 56.379 56.400 0.026 0.000 0.927 91 E CB 0.690 30.372 29.700 -0.029 0.000 1.012 91 E HN 0.299 nan 8.360 nan 0.000 0.482 92 Q N 0.099 119.857 119.800 -0.070 0.000 2.527 92 Q HA 0.311 4.651 4.340 -0.000 0.000 0.280 92 Q C -1.378 174.209 176.000 -0.688 0.000 0.977 92 Q CA -1.011 54.613 55.803 -0.299 0.000 0.837 92 Q CB 0.885 29.518 28.738 -0.174 0.000 1.454 92 Q HN -0.119 nan 8.270 nan 0.000 0.387 93 N N 0.550 118.668 118.700 -0.971 0.000 2.463 93 N HA 0.261 5.001 4.740 -0.000 0.000 0.270 93 N C -0.902 174.387 175.510 -0.368 0.000 1.205 93 N CA -0.613 51.910 53.050 -0.877 0.000 0.974 93 N CB 1.365 39.365 38.487 -0.811 0.000 1.197 93 N HN 0.607 nan 8.380 nan 0.000 0.504 94 R N 1.701 122.057 120.500 -0.240 0.000 2.590 94 R HA 0.263 4.603 4.340 -0.000 0.000 0.274 94 R C -0.626 175.607 176.300 -0.112 0.000 1.061 94 R CA 0.120 56.137 56.100 -0.139 0.000 1.081 94 R CB 0.137 30.381 30.300 -0.093 0.000 0.984 94 R HN 0.585 nan 8.270 nan 0.000 0.448 95 I N 4.520 125.036 120.570 -0.089 0.000 2.439 95 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 95 I C -0.614 175.469 176.117 -0.058 0.000 1.021 95 I CA -0.821 60.438 61.300 -0.069 0.000 1.091 95 I CB 1.848 39.809 38.000 -0.065 0.000 1.242 95 I HN 0.647 nan 8.210 nan 0.000 0.439 96 c N 4.053 122.621 118.600 -0.052 0.000 2.366 96 c HA 0.805 5.375 4.570 -0.000 0.000 0.345 96 c C 0.525 174.586 174.090 -0.048 0.000 1.209 96 c CA -0.272 56.024 56.329 -0.055 0.000 2.050 96 c CB 1.288 43.764 42.510 -0.058 0.000 2.359 96 c HN 0.721 nan 8.230 nan 0.000 0.527 97 T N 0.335 114.855 114.554 -0.056 0.000 2.883 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 97 T C -0.689 173.970 174.700 -0.067 0.000 1.117 97 T CA -0.407 61.667 62.100 -0.045 0.000 1.006 97 T CB 0.964 69.813 68.868 -0.032 0.000 1.191 97 T HN 0.722 nan 8.240 nan 0.000 0.508 98 c N 2.997 121.572 118.600 -0.041 0.000 2.452 98 c HA 0.449 5.019 4.570 -0.000 0.000 0.379 98 c C 1.210 175.266 174.090 -0.058 0.000 1.275 98 c CA -0.942 55.351 56.329 -0.059 0.000 2.056 98 c CB -0.652 41.885 42.510 0.045 0.000 2.506 98 c HN 0.846 nan 8.230 nan 0.000 0.560 99 R N 2.821 123.210 120.500 -0.185 0.000 2.641 99 R HA 0.323 4.662 4.340 -0.000 0.000 0.269 99 R C -2.771 173.561 176.300 0.053 0.000 1.074 99 R CA -1.091 54.928 56.100 -0.136 0.000 1.133 99 R CB -0.566 29.563 30.300 -0.286 0.000 1.029 99 R HN 0.375 nan 8.270 nan 0.000 0.488 100 P HA -0.031 nan 4.420 nan 0.000 0.264 100 P C 0.553 178.025 177.300 0.286 0.000 1.183 100 P CA 1.320 64.511 63.100 0.152 0.000 0.763 100 P CB 0.556 32.311 31.700 0.090 0.000 0.807 101 G N 0.067 109.018 108.800 0.253 0.000 2.175 101 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 101 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 101 G C -0.625 174.366 174.900 0.152 0.000 0.982 101 G CA -0.647 44.575 45.100 0.203 0.000 0.641 101 G HN 0.377 nan 8.290 nan 0.000 0.527 102 W N -0.138 121.186 121.300 0.040 0.000 2.820 102 W HA 0.789 5.449 4.660 0.000 0.000 0.350 102 W C 0.074 176.645 176.519 0.087 0.000 1.116 102 W CA -1.401 55.957 57.345 0.021 0.000 1.146 102 W CB 0.753 30.181 29.460 -0.053 0.000 1.433 102 W HN 0.368 nan 8.180 nan 0.000 0.561 103 Y N -1.012 119.412 120.300 0.207 0.000 2.576 103 Y HA 0.647 5.197 4.550 -0.000 0.000 0.346 103 Y C -0.633 175.339 175.900 0.121 0.000 1.018 103 Y CA -2.297 55.874 58.100 0.118 0.000 1.050 103 Y CB 0.702 39.193 38.460 0.052 0.000 1.280 103 Y HN 0.449 nan 8.280 nan 0.000 0.474 104 c N 3.380 122.082 118.600 0.170 0.000 2.540 104 c HA 0.608 5.178 4.570 -0.000 0.000 0.377 104 c C 1.573 175.733 174.090 0.117 0.000 1.274 104 c CA 0.404 56.773 56.329 0.066 0.000 1.718 104 c CB -1.328 41.230 42.510 0.081 0.000 2.391 104 c HN 1.017 nan 8.230 nan 0.000 0.565 105 A N 5.145 127.937 122.820 -0.047 0.000 1.929 105 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 105 A C 0.825 178.457 177.584 0.078 0.000 1.176 105 A CA 0.968 53.043 52.037 0.062 0.000 0.628 105 A CB -0.051 18.924 19.000 -0.040 0.000 0.816 105 A HN 0.810 nan 8.150 nan 0.000 0.444 106 L N 0.988 122.233 121.223 0.037 0.000 2.427 106 L HA 0.344 4.684 4.340 -0.000 0.000 0.264 106 L C -0.819 176.068 176.870 0.027 0.000 0.989 106 L CA -0.522 54.338 54.840 0.033 0.000 0.865 106 L CB 1.773 43.843 42.059 0.019 0.000 1.209 106 L HN 0.133 nan 8.230 nan 0.000 0.430 107 S N 3.472 119.192 115.700 0.034 0.000 2.585 107 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 107 S C -0.145 174.465 174.600 0.016 0.000 1.339 107 S CA -0.246 57.970 58.200 0.027 0.000 1.028 107 S CB 1.415 64.633 63.200 0.031 0.000 0.906 107 S HN 0.541 nan 8.310 nan 0.000 0.528 108 K N 0.359 120.766 120.400 0.011 0.000 2.245 108 K HA 0.271 4.591 4.320 -0.000 0.000 0.234 108 K C 1.064 177.669 176.600 0.008 0.000 1.021 108 K CA -0.744 55.547 56.287 0.007 0.000 0.898 108 K CB 0.458 32.958 32.500 -0.000 0.000 1.163 108 K HN 0.393 nan 8.250 nan 0.000 0.459 109 Q N 0.703 120.509 119.800 0.009 0.000 2.173 109 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 109 Q C -0.314 175.690 176.000 0.008 0.000 0.989 109 Q CA 1.712 57.522 55.803 0.011 0.000 0.872 109 Q CB 0.094 28.841 28.738 0.017 0.000 0.909 109 Q HN 0.578 nan 8.270 nan 0.000 0.420 110 E N -1.831 118.370 120.200 0.001 0.000 2.367 110 E HA 0.419 4.768 4.350 -0.000 0.000 0.292 110 E C -0.560 176.031 176.600 -0.015 0.000 0.900 110 E CA 0.267 56.662 56.400 -0.008 0.000 0.807 110 E CB 0.741 30.432 29.700 -0.016 0.000 1.337 110 E HN 0.246 nan 8.360 nan 0.000 0.394 111 G N 1.855 110.649 108.800 -0.010 0.000 2.416 111 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.203 111 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.203 111 G C -1.046 173.850 174.900 -0.006 0.000 1.227 111 G CA -0.394 44.698 45.100 -0.014 0.000 1.041 111 G HN 0.811 nan 8.290 nan 0.000 0.546 112 c N -0.349 118.243 118.600 -0.013 0.000 2.779 112 c HA 0.951 5.521 4.570 -0.000 0.000 0.314 112 c C 1.468 175.547 174.090 -0.018 0.000 1.231 112 c CA 0.390 56.714 56.329 -0.009 0.000 1.652 112 c CB 1.644 44.149 42.510 -0.009 0.000 2.198 112 c HN 1.056 nan 8.230 nan 0.000 0.483 113 R N 1.079 121.571 120.500 -0.013 0.000 2.302 113 R HA 0.389 4.729 4.340 -0.000 0.000 0.187 113 R C -0.819 175.468 176.300 -0.021 0.000 0.904 113 R CA 0.116 56.206 56.100 -0.016 0.000 1.105 113 R CB 0.211 30.507 30.300 -0.007 0.000 1.239 113 R HN 0.562 nan 8.270 nan 0.000 0.620 114 L N 1.701 122.914 121.223 -0.017 0.000 2.343 114 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 114 L C -1.435 175.415 176.870 -0.033 0.000 0.996 114 L CA -0.480 54.349 54.840 -0.020 0.000 0.831 114 L CB 1.528 43.580 42.059 -0.011 0.000 1.232 114 L HN 0.150 nan 8.230 nan 0.000 0.413 115 c N 3.978 122.570 118.600 -0.014 0.000 2.370 115 c HA 0.948 5.518 4.570 -0.000 0.000 0.354 115 c C 0.489 174.670 174.090 0.152 0.000 1.218 115 c CA -0.341 56.009 56.329 0.035 0.000 2.154 115 c CB 0.523 43.041 42.510 0.013 0.000 2.391 115 c HN 0.993 nan 8.230 nan 0.000 0.540 116 A N 3.536 126.333 122.820 -0.038 0.000 2.449 116 A HA 0.847 5.167 4.320 -0.000 0.000 0.302 116 A C -3.050 174.218 177.584 -0.527 0.000 1.048 116 A CA -1.356 50.510 52.037 -0.286 0.000 0.708 116 A CB 1.092 19.726 19.000 -0.610 0.000 1.274 116 A HN 0.604 nan 8.150 nan 0.000 0.410 117 P HA 0.244 nan 4.420 nan 0.000 0.271 117 P C -0.468 176.617 177.300 -0.359 0.000 1.216 117 P CA 0.008 62.421 63.100 -1.145 0.000 0.771 117 P CB 0.386 31.467 31.700 -1.031 0.000 0.864 118 L N 3.368 124.467 121.223 -0.205 0.000 2.499 118 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 118 L C 1.566 178.397 176.870 -0.064 0.000 1.195 118 L CA 0.039 54.884 54.840 0.009 0.000 0.882 118 L CB 0.016 42.078 42.059 0.005 0.000 1.133 118 L HN 0.441 nan 8.230 nan 0.000 0.483 119 R N 3.368 123.845 120.500 -0.039 0.000 2.740 119 R HA 0.007 4.347 4.340 -0.000 0.000 0.263 119 R C -0.546 175.707 176.300 -0.078 0.000 0.997 119 R CA 0.196 56.254 56.100 -0.071 0.000 1.108 119 R CB 0.464 30.714 30.300 -0.083 0.000 0.969 119 R HN 0.430 nan 8.270 nan 0.000 0.431 120 K N 2.909 123.260 120.400 -0.082 0.000 2.274 120 K HA 0.227 4.547 4.320 -0.000 0.000 0.262 120 K C -0.912 175.645 176.600 -0.072 0.000 0.961 120 K CA -0.520 55.725 56.287 -0.069 0.000 0.833 120 K CB 1.932 34.394 32.500 -0.064 0.000 1.102 120 K HN 0.580 nan 8.250 nan 0.000 0.436 121 c N 4.517 123.089 118.600 -0.046 0.000 2.252 121 c HA 0.223 4.793 4.570 -0.000 0.000 0.342 121 c C 1.011 175.115 174.090 0.022 0.000 1.110 121 c CA -0.716 55.601 56.329 -0.021 0.000 1.581 121 c CB -1.218 41.304 42.510 0.020 0.000 2.087 121 c HN 0.625 nan 8.230 nan 0.000 0.500 122 R N 2.850 123.348 120.500 -0.003 0.000 2.919 122 R HA 0.034 4.374 4.340 -0.000 0.000 0.271 122 R C -2.383 174.016 176.300 0.165 0.000 0.995 122 R CA -0.486 55.650 56.100 0.061 0.000 1.158 122 R CB -0.406 29.911 30.300 0.029 0.000 1.071 122 R HN 0.357 nan 8.270 nan 0.000 0.476 123 P HA 0.003 nan 4.420 nan 0.000 0.267 123 P C 0.430 177.838 177.300 0.181 0.000 1.205 123 P CA 1.012 64.190 63.100 0.130 0.000 0.765 123 P CB 0.739 32.498 31.700 0.098 0.000 0.828 124 G N 1.776 110.629 108.800 0.089 0.000 2.259 124 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 124 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 124 G C -0.223 174.479 174.900 -0.330 0.000 1.001 124 G CA -0.533 44.516 45.100 -0.086 0.000 0.627 124 G HN 0.420 nan 8.290 nan 0.000 0.501 125 F N 1.036 120.977 119.950 -0.015 0.000 2.532 125 F HA 0.695 5.222 4.527 -0.000 0.000 0.321 125 F C 0.788 176.557 175.800 -0.051 0.000 1.089 125 F CA -0.220 57.763 58.000 -0.030 0.000 0.926 125 F CB 2.271 41.256 39.000 -0.026 0.000 1.168 125 F HN 0.283 nan 8.300 nan 0.000 0.459 126 G N 0.684 109.541 108.800 0.094 0.000 2.568 126 G HA2 0.554 4.514 3.960 -0.000 0.000 0.313 126 G HA3 0.554 4.514 3.960 -0.000 0.000 0.313 126 G C -1.422 173.494 174.900 0.027 0.000 1.227 126 G CA -0.875 44.235 45.100 0.016 0.000 0.979 126 G HN 0.429 nan 8.290 nan 0.000 0.486 127 V N 1.665 121.575 119.914 -0.008 0.000 2.421 127 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 127 V C 1.341 177.427 176.094 -0.014 0.000 1.031 127 V CA 0.589 62.881 62.300 -0.012 0.000 1.032 127 V CB 0.297 32.105 31.823 -0.025 0.000 1.009 127 V HN 0.967 nan 8.190 nan 0.000 0.477 128 A N 5.680 128.496 122.820 -0.007 0.000 1.861 128 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 128 A C 1.401 178.973 177.584 -0.019 0.000 1.199 128 A CA 0.647 52.678 52.037 -0.010 0.000 0.613 128 A CB 0.107 19.108 19.000 0.001 0.000 0.846 128 A HN 0.643 nan 8.150 nan 0.000 0.446 129 R N 0.233 120.718 120.500 -0.025 0.000 2.451 129 R HA 0.417 4.757 4.340 -0.000 0.000 0.307 129 R C -3.129 173.146 176.300 -0.041 0.000 0.965 129 R CA -2.183 53.898 56.100 -0.032 0.000 0.865 129 R CB 1.523 31.802 30.300 -0.036 0.000 1.174 129 R HN 0.113 nan 8.270 nan 0.000 0.455 130 P HA 0.073 nan 4.420 nan 0.000 0.271 130 P C -0.323 176.948 177.300 -0.047 0.000 1.238 130 P CA -0.152 62.928 63.100 -0.034 0.000 0.794 130 P CB 0.595 32.282 31.700 -0.021 0.000 0.959 131 G N -0.529 108.245 108.800 -0.044 0.000 2.451 131 G HA2 0.555 4.515 3.960 -0.000 0.000 0.303 131 G HA3 0.555 4.515 3.960 -0.000 0.000 0.303 131 G C -0.566 174.325 174.900 -0.015 0.000 1.166 131 G CA -0.249 44.815 45.100 -0.059 0.000 0.884 131 G HN 0.415 nan 8.290 nan 0.000 0.514 132 T N -0.804 113.744 114.554 -0.010 0.000 2.644 132 T HA 0.298 4.648 4.350 -0.000 0.000 0.253 132 T C 1.372 176.124 174.700 0.086 0.000 0.910 132 T CA -0.086 62.031 62.100 0.029 0.000 1.066 132 T CB 1.280 70.156 68.868 0.014 0.000 1.484 132 T HN 0.657 nan 8.240 nan 0.000 0.560 133 E N 0.260 120.512 120.200 0.087 0.000 2.442 133 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 133 E C 1.155 177.846 176.600 0.152 0.000 1.030 133 E CA 0.802 57.275 56.400 0.121 0.000 0.869 133 E CB -0.144 29.603 29.700 0.078 0.000 0.857 133 E HN 0.657 nan 8.360 nan 0.000 0.505 134 T N -1.519 113.106 114.554 0.119 0.000 3.170 134 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 134 T C 0.067 174.819 174.700 0.086 0.000 0.992 134 T CA -0.062 62.114 62.100 0.125 0.000 0.909 134 T CB 0.404 69.315 68.868 0.071 0.000 1.133 134 T HN 0.133 nan 8.240 nan 0.000 0.530 135 S N -0.084 115.620 115.700 0.007 0.000 2.536 135 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 135 S C -1.394 172.911 174.600 -0.490 0.000 1.134 135 S CA -0.824 57.261 58.200 -0.192 0.000 0.897 135 S CB 2.222 65.354 63.200 -0.112 0.000 1.094 135 S HN 0.097 nan 8.310 nan 0.000 0.473 136 D N 0.433 120.354 120.400 -0.798 0.000 2.433 136 D HA 0.441 5.081 4.640 -0.000 0.000 0.255 136 D C -0.351 175.730 176.300 -0.365 0.000 1.226 136 D CA -0.542 52.921 54.000 -0.894 0.000 1.015 136 D CB 1.274 41.553 40.800 -0.868 0.000 1.091 136 D HN 0.410 nan 8.370 nan 0.000 0.527 137 V N 1.177 120.944 119.914 -0.246 0.000 2.583 137 V HA 0.202 4.322 4.120 -0.000 0.000 0.287 137 V C -0.131 175.890 176.094 -0.121 0.000 1.051 137 V CA -0.520 61.698 62.300 -0.137 0.000 1.010 137 V CB 1.491 33.260 31.823 -0.091 0.000 0.988 137 V HN 0.288 nan 8.190 nan 0.000 0.478 138 V N 5.193 125.054 119.914 -0.088 0.000 2.333 138 V HA 0.270 4.390 4.120 -0.000 0.000 0.274 138 V C 0.349 176.421 176.094 -0.036 0.000 1.028 138 V CA -0.564 61.696 62.300 -0.066 0.000 0.851 138 V CB 0.871 32.661 31.823 -0.054 0.000 1.000 138 V HN 0.981 nan 8.190 nan 0.000 0.456 139 c N 4.322 122.903 118.600 -0.033 0.000 2.553 139 c HA 0.628 5.198 4.570 -0.000 0.000 0.345 139 c C 0.418 174.558 174.090 0.084 0.000 1.369 139 c CA -0.460 55.878 56.329 0.016 0.000 2.447 139 c CB 0.611 43.101 42.510 -0.033 0.000 2.358 139 c HN 0.986 nan 8.230 nan 0.000 0.676 140 K N 1.180 121.695 120.400 0.191 0.000 2.587 140 K HA 0.278 4.598 4.320 -0.000 0.000 0.256 140 K C -3.166 173.545 176.600 0.185 0.000 0.974 140 K CA -0.867 55.528 56.287 0.180 0.000 0.855 140 K CB 1.561 34.099 32.500 0.064 0.000 1.292 140 K HN 0.232 nan 8.250 nan 0.000 0.444 141 P HA -0.011 nan 4.420 nan 0.000 0.262 141 P C -0.420 176.750 177.300 -0.218 0.000 1.182 141 P CA -0.223 62.646 63.100 -0.384 0.000 0.761 141 P CB 0.317 31.840 31.700 -0.294 0.000 0.795 142 c N 3.651 122.097 118.600 -0.258 0.000 2.637 142 c HA 0.436 5.006 4.570 -0.000 0.000 0.418 142 c C 1.336 175.358 174.090 -0.114 0.000 1.319 142 c CA -0.263 55.978 56.329 -0.146 0.000 1.949 142 c CB -0.584 41.847 42.510 -0.132 0.000 2.639 142 c HN 0.603 nan 8.230 nan 0.000 0.594 143 A N 5.344 128.119 122.820 -0.076 0.000 2.313 143 A HA 0.553 4.873 4.320 -0.000 0.000 0.261 143 A C -2.286 175.282 177.584 -0.026 0.000 1.090 143 A CA -0.959 51.050 52.037 -0.047 0.000 0.807 143 A CB -0.404 18.576 19.000 -0.032 0.000 1.055 143 A HN 0.710 nan 8.150 nan 0.000 0.492 144 P HA 0.267 nan 4.420 nan 0.000 0.261 144 P C 0.867 178.207 177.300 0.067 0.000 1.183 144 P CA 1.893 65.029 63.100 0.060 0.000 0.761 144 P CB 0.545 32.273 31.700 0.046 0.000 0.785 145 G N 1.660 110.542 108.800 0.138 0.000 2.231 145 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 145 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 145 G C 0.162 174.848 174.900 -0.356 0.000 0.996 145 G CA 0.188 45.343 45.100 0.090 0.000 0.645 145 G HN 0.804 nan 8.290 nan 0.000 0.498 146 T N -0.901 113.405 114.554 -0.414 0.000 2.916 146 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 146 T C -0.596 173.983 174.700 -0.201 0.000 1.064 146 T CA -0.305 61.603 62.100 -0.319 0.000 1.011 146 T CB 2.727 71.505 68.868 -0.150 0.000 1.152 146 T HN 1.642 nan 8.240 nan 0.000 0.510 147 F N -1.878 117.896 119.950 -0.293 0.000 2.686 147 F HA 0.852 5.378 4.527 -0.000 0.000 0.311 147 F C -0.915 174.843 175.800 -0.071 0.000 1.128 147 F CA -1.373 56.546 58.000 -0.135 0.000 0.946 147 F CB 1.679 40.654 39.000 -0.040 0.000 1.336 147 F HN 0.698 nan 8.300 nan 0.000 0.457 148 S N 1.747 117.374 115.700 -0.122 0.000 2.496 148 S HA 0.233 4.703 4.470 -0.000 0.000 0.221 148 S C -0.510 174.094 174.600 0.007 0.000 1.260 148 S CA -0.617 57.470 58.200 -0.187 0.000 1.181 148 S CB -0.172 62.966 63.200 -0.104 0.000 1.136 148 S HN 0.871 nan 8.310 nan 0.000 0.467 149 N N 2.772 121.509 118.700 0.063 0.000 2.362 149 N HA 0.047 4.787 4.740 -0.000 0.000 0.211 149 N C -0.034 175.517 175.510 0.067 0.000 1.170 149 N CA -0.184 52.947 53.050 0.135 0.000 0.828 149 N CB 0.612 39.239 38.487 0.233 0.000 1.034 149 N HN 0.463 nan 8.380 nan 0.000 0.475 150 T N -0.797 113.772 114.554 0.025 0.000 2.909 150 T HA 0.308 4.658 4.350 -0.000 0.000 0.299 150 T C -1.160 173.549 174.700 0.015 0.000 1.073 150 T CA -0.366 61.742 62.100 0.015 0.000 0.999 150 T CB 1.381 70.244 68.868 -0.008 0.000 1.098 150 T HN 0.048 nan 8.240 nan 0.000 0.477 151 T N 3.561 118.124 114.554 0.014 0.000 2.794 151 T HA 0.548 4.898 4.350 -0.000 0.000 0.304 151 T C -0.429 174.267 174.700 -0.007 0.000 0.973 151 T CA -0.226 61.879 62.100 0.007 0.000 0.972 151 T CB 0.225 69.095 68.868 0.003 0.000 0.952 151 T HN 0.552 nan 8.240 nan 0.000 0.509 152 S N 1.542 117.235 115.700 -0.012 0.000 2.540 152 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 152 S C 0.779 175.364 174.600 -0.025 0.000 1.123 152 S CA -0.767 57.422 58.200 -0.020 0.000 0.907 152 S CB 1.343 64.530 63.200 -0.023 0.000 1.081 152 S HN 0.568 nan 8.310 nan 0.000 0.476 153 S N 1.870 117.552 115.700 -0.029 0.000 2.660 153 S HA 0.170 4.640 4.470 -0.000 0.000 0.227 153 S C 0.956 175.541 174.600 -0.026 0.000 0.948 153 S CA 0.517 58.697 58.200 -0.033 0.000 0.948 153 S CB -0.441 62.736 63.200 -0.039 0.000 0.779 153 S HN 0.887 nan 8.310 nan 0.000 0.487 154 T N -3.473 111.066 114.554 -0.024 0.000 3.236 154 T HA 0.208 4.558 4.350 -0.000 0.000 0.265 154 T C -0.324 174.357 174.700 -0.032 0.000 0.912 154 T CA -0.224 61.862 62.100 -0.023 0.000 0.946 154 T CB -0.590 68.268 68.868 -0.016 0.000 1.241 154 T HN 0.161 nan 8.240 nan 0.000 0.513 155 D N 2.976 123.353 120.400 -0.038 0.000 2.488 155 D HA 0.374 5.014 4.640 -0.000 0.000 0.238 155 D C 0.363 176.621 176.300 -0.069 0.000 1.138 155 D CA 0.012 53.977 54.000 -0.059 0.000 0.873 155 D CB 0.573 41.332 40.800 -0.068 0.000 1.183 155 D HN 0.699 nan 8.370 nan 0.000 0.458 156 I N -1.799 118.717 120.570 -0.089 0.000 2.822 156 I HA 0.391 4.561 4.170 -0.000 0.000 0.312 156 I C -0.317 175.712 176.117 -0.146 0.000 1.011 156 I CA -1.165 60.081 61.300 -0.091 0.000 1.105 156 I CB 1.387 39.343 38.000 -0.072 0.000 1.291 156 I HN 0.128 nan 8.210 nan 0.000 0.474 157 c N 4.607 123.128 118.600 -0.131 0.000 2.693 157 c HA 0.151 4.721 4.570 -0.000 0.000 0.393 157 c C 1.102 175.074 174.090 -0.196 0.000 1.348 157 c CA -0.413 55.809 56.329 -0.178 0.000 1.508 157 c CB -2.201 40.236 42.510 -0.122 0.000 2.295 157 c HN 0.711 nan 8.230 nan 0.000 0.605 158 R N 3.671 123.978 120.500 -0.321 0.000 2.500 158 R HA 0.518 4.858 4.340 -0.000 0.000 0.275 158 R C -2.948 173.302 176.300 -0.083 0.000 1.051 158 R CA -1.517 54.446 56.100 -0.228 0.000 1.088 158 R CB 0.019 30.143 30.300 -0.294 0.000 1.063 158 R HN 0.247 nan 8.270 nan 0.000 0.511 159 P HA 0.107 nan 4.420 nan 0.000 0.274 159 P C -0.809 176.602 177.300 0.186 0.000 1.237 159 P CA -0.330 62.800 63.100 0.049 0.000 0.793 159 P CB 0.407 32.133 31.700 0.042 0.000 0.977 160 H N -0.562 118.607 119.070 0.165 0.000 2.771 160 H HA 0.057 4.613 4.556 -0.000 0.000 0.364 160 H C 0.735 176.065 175.328 0.003 0.000 1.133 160 H CA -0.035 56.025 56.048 0.021 0.000 1.423 160 H CB 0.375 30.112 29.762 -0.042 0.000 1.425 160 H HN 0.422 nan 8.280 nan 0.000 0.606 161 Q N 2.724 122.572 119.800 0.080 0.000 2.311 161 Q HA 0.109 4.449 4.340 -0.000 0.000 0.272 161 Q C -0.454 175.562 176.000 0.026 0.000 1.012 161 Q CA -0.475 55.349 55.803 0.034 0.000 0.891 161 Q CB 0.399 29.124 28.738 -0.021 0.000 1.201 161 Q HN 0.497 nan 8.270 nan 0.000 0.391 162 I N 0.599 121.186 120.570 0.028 0.000 2.428 162 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 162 I C -0.568 175.551 176.117 0.002 0.000 1.019 162 I CA -0.818 60.492 61.300 0.017 0.000 1.351 162 I CB 0.851 38.865 38.000 0.022 0.000 1.412 162 I HN 0.483 nan 8.210 nan 0.000 0.513 163 c N 4.180 122.777 118.600 -0.006 0.000 2.994 163 c HA 0.265 4.835 4.570 -0.000 0.000 0.305 163 c C 1.333 175.416 174.090 -0.012 0.000 1.251 163 c CA -0.532 55.789 56.329 -0.013 0.000 1.478 163 c CB 1.770 44.265 42.510 -0.025 0.000 1.922 163 c HN 0.954 nan 8.230 nan 0.000 0.472 164 N N 0.306 118.999 118.700 -0.012 0.000 2.171 164 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 164 N C -0.146 175.355 175.510 -0.015 0.000 1.021 164 N CA 1.455 54.498 53.050 -0.011 0.000 0.854 164 N CB 0.233 38.714 38.487 -0.009 0.000 0.994 164 N HN 0.507 nan 8.380 nan 0.000 0.426 165 V N 1.000 120.903 119.914 -0.019 0.000 2.567 165 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 165 V C -0.761 175.314 176.094 -0.030 0.000 1.047 165 V CA -1.001 61.286 62.300 -0.022 0.000 0.880 165 V CB 1.737 33.548 31.823 -0.019 0.000 1.009 165 V HN -0.182 nan 8.190 nan 0.000 0.429 166 V N 4.526 124.418 119.914 -0.037 0.000 2.470 166 V HA 0.350 4.470 4.120 -0.000 0.000 0.276 166 V C 1.299 177.363 176.094 -0.049 0.000 1.040 166 V CA 0.986 63.256 62.300 -0.051 0.000 1.008 166 V CB 0.965 32.751 31.823 -0.062 0.000 0.990 166 V HN 1.081 nan 8.190 nan 0.000 0.477 167 A N 6.085 128.874 122.820 -0.053 0.000 1.843 167 A HA 0.272 4.592 4.320 -0.000 0.000 0.213 167 A C 0.632 178.181 177.584 -0.057 0.000 1.239 167 A CA 0.918 52.926 52.037 -0.048 0.000 0.606 167 A CB -0.131 18.843 19.000 -0.044 0.000 0.903 167 A HN 0.628 nan 8.150 nan 0.000 0.455 168 I N 0.403 120.929 120.570 -0.073 0.000 2.389 168 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 168 I C -2.699 173.344 176.117 -0.124 0.000 0.999 168 I CA -2.373 58.877 61.300 -0.085 0.000 1.129 168 I CB 1.701 39.654 38.000 -0.078 0.000 1.288 168 I HN -0.016 nan 8.210 nan 0.000 0.444 169 P HA 0.124 nan 4.420 nan 0.000 0.265 169 P C 0.240 177.386 177.300 -0.257 0.000 1.193 169 P CA -0.164 62.825 63.100 -0.185 0.000 0.765 169 P CB 0.497 32.117 31.700 -0.133 0.000 0.823 170 G N 2.691 111.202 108.800 -0.482 0.000 2.403 170 G HA2 0.313 4.273 3.960 -0.000 0.000 0.259 170 G HA3 0.313 4.273 3.960 -0.000 0.000 0.259 170 G C -0.080 174.594 174.900 -0.377 0.000 1.244 170 G CA -0.402 44.331 45.100 -0.612 0.000 0.849 170 G HN 0.574 nan 8.290 nan 0.000 0.532 171 N N 0.626 119.300 118.700 -0.044 0.000 2.518 171 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 171 N C 1.250 176.895 175.510 0.225 0.000 1.230 171 N CA -0.289 52.810 53.050 0.082 0.000 0.941 171 N CB 1.143 39.645 38.487 0.024 0.000 1.219 171 N HN 0.372 nan 8.380 nan 0.000 0.560 172 A N -0.018 122.879 122.820 0.129 0.000 2.032 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 172 A C 1.886 179.541 177.584 0.118 0.000 1.165 172 A CA 2.020 54.105 52.037 0.080 0.000 0.645 172 A CB -0.951 18.018 19.000 -0.051 0.000 0.807 172 A HN 0.680 nan 8.150 nan 0.000 0.453 173 S N -1.363 114.411 115.700 0.125 0.000 2.427 173 S HA 0.291 4.761 4.470 -0.000 0.000 0.224 173 S C 0.797 175.543 174.600 0.244 0.000 1.047 173 S CA 0.457 58.744 58.200 0.145 0.000 0.953 173 S CB -0.036 63.218 63.200 0.090 0.000 0.824 173 S HN 0.534 nan 8.310 nan 0.000 0.502 174 M N 1.477 121.179 119.600 0.170 0.000 2.598 174 M HA 0.378 4.858 4.480 -0.000 0.000 0.317 174 M C -0.743 175.464 176.300 -0.156 0.000 1.179 174 M CA -0.655 54.690 55.300 0.075 0.000 0.936 174 M CB 1.411 34.018 32.600 0.012 0.000 1.713 174 M HN 0.056 nan 8.290 nan 0.000 0.460 175 D N 1.288 121.362 120.400 -0.544 0.000 2.329 175 D HA 0.430 5.070 4.640 -0.000 0.000 0.246 175 D C -0.506 175.569 176.300 -0.375 0.000 1.111 175 D CA -0.025 53.481 54.000 -0.823 0.000 0.941 175 D CB 1.564 41.648 40.800 -1.193 0.000 1.169 175 D HN 0.714 nan 8.370 nan 0.000 0.441 176 A N 1.825 124.442 122.820 -0.338 0.000 2.429 176 A HA 0.363 4.683 4.320 -0.000 0.000 0.242 176 A C -0.184 177.298 177.584 -0.169 0.000 1.088 176 A CA -0.214 51.667 52.037 -0.260 0.000 0.784 176 A CB 0.472 19.318 19.000 -0.257 0.000 1.038 176 A HN 0.369 nan 8.150 nan 0.000 0.501 177 V N -0.522 119.315 119.914 -0.127 0.000 2.864 177 V HA 0.601 4.721 4.120 -0.000 0.000 0.314 177 V C -0.030 176.023 176.094 -0.068 0.000 1.073 177 V CA -0.581 61.667 62.300 -0.086 0.000 0.956 177 V CB 1.339 33.119 31.823 -0.071 0.000 1.023 177 V HN 1.193 nan 8.190 nan 0.000 0.435 178 c N 0.000 118.570 118.600 -0.050 0.000 2.653 178 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 178 c CA 0.000 56.306 56.329 -0.039 0.000 1.963 178 c CB 0.000 42.489 42.510 -0.036 0.000 2.134 178 c HN 0.000 nan 8.230 nan 0.000 0.568