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 1rex_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.082 0.000 0.838 1 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 2 V N 5.018 124.912 119.914 -0.034 0.000 2.328 2 V HA 0.426 4.549 4.120 0.005 0.000 0.278 2 V C -0.282 175.839 176.094 0.045 0.000 1.021 2 V CA -0.596 61.744 62.300 0.068 0.000 0.838 2 V CB 0.352 32.206 31.823 0.052 0.000 0.999 2 V HN 0.557 nan 8.190 nan 0.000 0.447 3 F N 2.504 122.457 119.950 0.006 0.000 2.450 3 F HA 0.297 4.827 4.527 0.004 0.000 0.339 3 F C 1.133 176.902 175.800 -0.051 0.000 1.146 3 F CA -0.026 57.940 58.000 -0.057 0.000 1.267 3 F CB 0.634 39.544 39.000 -0.149 0.000 1.178 3 F HN 0.471 nan 8.300 nan 0.000 0.585 4 E N 1.283 121.548 120.200 0.109 0.000 2.319 4 E HA 0.197 4.550 4.350 0.005 0.000 0.268 4 E C 0.989 177.548 176.600 -0.067 0.000 1.050 4 E CA -0.609 55.819 56.400 0.046 0.000 0.878 4 E CB 1.173 30.885 29.700 0.020 0.000 1.066 4 E HN 0.525 nan 8.360 nan 0.000 0.406 5 R N 1.339 121.782 120.500 -0.094 0.000 2.122 5 R HA -0.230 4.113 4.340 0.005 0.000 0.236 5 R C 1.778 177.975 176.300 -0.172 0.000 1.129 5 R CA 2.388 58.351 56.100 -0.228 0.000 0.925 5 R CB -0.481 29.822 30.300 0.005 0.000 0.850 5 R HN 0.670 nan 8.270 nan 0.000 0.431 6 c N 0.459 119.022 118.600 -0.060 0.000 2.432 6 c HA -0.015 4.558 4.570 0.005 0.000 0.280 6 c C 2.516 176.590 174.090 -0.027 0.000 1.353 6 c CA 0.630 56.938 56.329 -0.035 0.000 1.766 6 c CB -0.832 41.674 42.510 -0.007 0.000 1.924 6 c HN 0.661 nan 8.230 nan 0.000 0.509 7 E N 0.773 120.972 120.200 -0.002 0.000 2.077 7 E HA -0.242 4.111 4.350 0.005 0.000 0.193 7 E C 2.052 178.703 176.600 0.085 0.000 0.989 7 E CA 1.142 57.581 56.400 0.065 0.000 0.800 7 E CB -0.170 29.594 29.700 0.107 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.834 122.043 121.223 -0.024 0.000 2.056 8 L HA -0.037 4.306 4.340 0.005 0.000 0.207 8 L C 2.283 179.010 176.870 -0.239 0.000 1.078 8 L CA 2.092 56.739 54.840 -0.321 0.000 0.749 8 L CB -0.723 40.953 42.059 -0.639 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.252 122.473 122.820 -0.158 0.000 1.883 9 A HA -0.234 4.089 4.320 0.005 0.000 0.217 9 A C 2.427 179.981 177.584 -0.051 0.000 1.186 9 A CA 1.935 53.925 52.037 -0.079 0.000 0.624 9 A CB -0.563 18.418 19.000 -0.031 0.000 0.822 9 A HN 0.513 nan 8.150 nan 0.000 0.444 10 R N -1.092 119.387 120.500 -0.035 0.000 2.092 10 R HA -0.064 4.279 4.340 0.005 0.000 0.231 10 R C 2.223 178.507 176.300 -0.027 0.000 1.119 10 R CA 1.651 57.740 56.100 -0.017 0.000 0.970 10 R CB -0.645 29.654 30.300 -0.001 0.000 0.864 10 R HN 0.542 nan 8.270 nan 0.000 0.440 11 T N 1.695 116.227 114.554 -0.037 0.000 2.737 11 T HA -0.069 4.284 4.350 0.005 0.000 0.265 11 T C 1.898 176.541 174.700 -0.095 0.000 1.038 11 T CA 0.977 63.051 62.100 -0.043 0.000 1.144 11 T CB -0.116 68.739 68.868 -0.021 0.000 0.866 11 T HN 0.125 nan 8.240 nan 0.000 0.434 12 L N 0.596 121.736 121.223 -0.138 0.000 2.083 12 L HA -0.079 4.264 4.340 0.005 0.000 0.209 12 L C 2.709 179.510 176.870 -0.115 0.000 1.083 12 L CA 1.289 56.033 54.840 -0.159 0.000 0.752 12 L CB -0.453 41.510 42.059 -0.160 0.000 0.899 12 L HN 0.219 nan 8.230 nan 0.000 0.433 13 K N 0.372 120.735 120.400 -0.061 0.000 2.026 13 K HA -0.184 4.139 4.320 0.005 0.000 0.208 13 K C 2.305 178.885 176.600 -0.032 0.000 1.048 13 K CA 1.322 57.593 56.287 -0.028 0.000 0.929 13 K CB 0.013 32.511 32.500 -0.004 0.000 0.713 13 K HN 0.158 nan 8.250 nan 0.000 0.439 14 R N 0.251 120.730 120.500 -0.035 0.000 2.120 14 R HA -0.072 4.271 4.340 0.005 0.000 0.234 14 R C 1.914 178.188 176.300 -0.044 0.000 1.123 14 R CA 1.062 57.145 56.100 -0.029 0.000 0.975 14 R CB -0.163 30.125 30.300 -0.021 0.000 0.866 14 R HN 0.247 nan 8.270 nan 0.000 0.446 15 L N -0.151 121.027 121.223 -0.075 0.000 2.627 15 L HA 0.153 4.496 4.340 0.005 0.000 0.233 15 L C 0.883 177.678 176.870 -0.125 0.000 1.144 15 L CA 0.248 55.026 54.840 -0.103 0.000 0.892 15 L CB 0.199 42.177 42.059 -0.136 0.000 1.039 15 L HN 0.399 nan 8.230 nan 0.000 0.442 16 G N -0.377 108.374 108.800 -0.083 0.000 2.160 16 G HA2 -0.281 3.682 3.960 0.005 0.000 0.244 16 G HA3 -0.281 3.682 3.960 0.005 0.000 0.244 16 G C 0.764 175.631 174.900 -0.055 0.000 1.022 16 G CA 0.205 45.278 45.100 -0.044 0.000 0.741 16 G HN 0.165 nan 8.290 nan 0.000 0.508 17 M N -0.023 119.497 119.600 -0.133 0.000 2.514 17 M HA 0.137 4.620 4.480 0.005 0.000 0.258 17 M C 0.858 177.241 176.300 0.137 0.000 1.119 17 M CA 0.219 55.401 55.300 -0.198 0.000 1.111 17 M CB -0.411 31.818 32.600 -0.619 0.000 1.390 17 M HN 0.255 nan 8.290 nan 0.000 0.475 18 D N 1.173 121.648 120.400 0.125 0.000 2.349 18 D HA 0.316 4.959 4.640 0.005 0.000 0.266 18 D C 1.181 177.595 176.300 0.190 0.000 1.293 18 D CA 1.238 55.347 54.000 0.181 0.000 0.926 18 D CB 0.133 40.999 40.800 0.109 0.000 1.090 18 D HN 0.566 nan 8.370 nan 0.000 0.502 19 G N 3.593 112.529 108.800 0.227 0.000 2.157 19 G HA2 -0.327 3.636 3.960 0.005 0.000 0.248 19 G HA3 -0.327 3.636 3.960 0.005 0.000 0.248 19 G C 0.263 175.265 174.900 0.169 0.000 0.979 19 G CA 0.096 45.286 45.100 0.151 0.000 0.650 19 G HN 0.583 nan 8.290 nan 0.000 0.529 20 Y N 1.984 122.396 120.300 0.186 0.000 2.650 20 Y HA 0.363 4.916 4.550 0.005 0.000 0.331 20 Y C 1.599 177.582 175.900 0.140 0.000 1.165 20 Y CA 0.765 58.964 58.100 0.165 0.000 1.473 20 Y CB 0.200 38.779 38.460 0.199 0.000 1.224 20 Y HN 0.369 nan 8.280 nan 0.000 0.533 21 R N 4.180 124.424 120.500 -0.428 0.000 3.627 21 R HA -0.239 4.104 4.340 0.005 0.000 0.281 21 R C 0.968 177.189 176.300 -0.132 0.000 1.140 21 R CA 0.936 56.860 56.100 -0.293 0.000 0.761 21 R CB -1.753 28.397 30.300 -0.249 0.000 1.181 21 R HN 1.367 nan 8.270 nan 0.000 0.472 22 G N -0.496 108.254 108.800 -0.083 0.000 2.159 22 G HA2 -0.309 3.654 3.960 0.005 0.000 0.256 22 G HA3 -0.309 3.654 3.960 0.005 0.000 0.256 22 G C 0.201 175.063 174.900 -0.063 0.000 0.977 22 G CA 0.354 45.419 45.100 -0.058 0.000 0.652 22 G HN 0.405 nan 8.290 nan 0.000 0.531 23 I N 2.476 123.010 120.570 -0.059 0.000 2.304 23 I HA 0.410 4.583 4.170 0.005 0.000 0.291 23 I C 1.156 177.252 176.117 -0.035 0.000 1.018 23 I CA -0.278 60.907 61.300 -0.190 0.000 1.260 23 I CB 1.516 39.172 38.000 -0.573 0.000 1.390 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.519 121.203 115.700 -0.027 0.000 2.593 24 S HA 0.120 4.593 4.470 0.005 0.000 0.269 24 S C 0.962 175.666 174.600 0.174 0.000 1.334 24 S CA -0.671 57.581 58.200 0.086 0.000 1.015 24 S CB 1.230 64.477 63.200 0.077 0.000 0.912 24 S HN 0.613 nan 8.310 nan 0.000 0.541 25 L N 2.143 123.509 121.223 0.239 0.000 2.042 25 L HA 0.000 4.343 4.340 0.005 0.000 0.210 25 L C 2.636 179.651 176.870 0.242 0.000 1.076 25 L CA 2.398 57.413 54.840 0.291 0.000 0.749 25 L CB -1.585 40.580 42.059 0.178 0.000 0.893 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.738 122.194 122.820 0.186 0.000 1.940 26 A HA -0.228 4.095 4.320 0.005 0.000 0.219 26 A C 2.144 179.828 177.584 0.167 0.000 1.176 26 A CA 1.874 54.033 52.037 0.204 0.000 0.631 26 A CB -0.732 18.396 19.000 0.212 0.000 0.814 26 A HN 0.620 nan 8.150 nan 0.000 0.446 27 N N -1.097 117.679 118.700 0.126 0.000 2.142 27 N HA -0.167 4.576 4.740 0.005 0.000 0.186 27 N C 1.615 177.148 175.510 0.038 0.000 1.023 27 N CA 1.399 54.515 53.050 0.111 0.000 0.852 27 N CB -0.376 38.124 38.487 0.021 0.000 0.998 27 N HN 0.779 nan 8.380 nan 0.000 0.424 28 W N 1.105 122.414 121.300 0.014 0.000 2.388 28 W HA 0.027 4.689 4.660 0.004 0.000 0.294 28 W C 2.412 178.945 176.519 0.024 0.000 1.212 28 W CA 0.145 57.465 57.345 -0.041 0.000 1.271 28 W CB -0.116 29.314 29.460 -0.051 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.869 118.873 119.600 0.237 0.000 2.132 29 M HA -0.186 4.297 4.480 0.005 0.000 0.263 29 M C 2.216 178.472 176.300 -0.074 0.000 1.065 29 M CA 1.206 56.585 55.300 0.131 0.000 1.122 29 M CB -1.903 30.786 32.600 0.148 0.000 1.365 29 M HN 0.187 nan 8.290 nan 0.000 0.411 30 c N 0.730 119.127 118.600 -0.338 0.000 2.425 30 c HA -0.160 4.413 4.570 0.005 0.000 0.277 30 c C 2.820 176.866 174.090 -0.073 0.000 1.280 30 c CA 0.863 56.812 56.329 -0.633 0.000 1.744 30 c CB -1.257 40.978 42.510 -0.458 0.000 1.989 30 c HN 0.525 nan 8.230 nan 0.000 0.491 31 L N 2.095 123.369 121.223 0.085 0.000 1.994 31 L HA 0.056 4.399 4.340 0.005 0.000 0.208 31 L C 2.680 179.599 176.870 0.082 0.000 1.071 31 L CA 2.735 57.643 54.840 0.113 0.000 0.745 31 L CB -1.060 40.983 42.059 -0.027 0.000 0.892 31 L HN 0.331 nan 8.230 nan 0.000 0.431 32 A N -0.469 122.440 122.820 0.149 0.000 1.908 32 A HA -0.275 4.048 4.320 0.005 0.000 0.218 32 A C 2.326 179.852 177.584 -0.098 0.000 1.181 32 A CA 2.069 54.149 52.037 0.072 0.000 0.627 32 A CB -0.698 18.348 19.000 0.076 0.000 0.818 32 A HN 0.502 nan 8.150 nan 0.000 0.445 33 K N -0.660 119.597 120.400 -0.238 0.000 2.009 33 K HA -0.192 4.131 4.320 0.005 0.000 0.210 33 K C 1.571 177.742 176.600 -0.715 0.000 1.049 33 K CA 2.125 57.932 56.287 -0.800 0.000 0.929 33 K CB -0.686 31.339 32.500 -0.792 0.000 0.714 33 K HN 0.642 nan 8.250 nan 0.000 0.440 34 W N 0.984 122.198 121.300 -0.142 0.000 2.584 34 W HA 0.047 4.708 4.660 0.002 0.000 0.264 34 W C 2.074 178.568 176.519 -0.041 0.000 1.264 34 W CA 0.214 57.512 57.345 -0.078 0.000 1.306 34 W CB 0.212 29.641 29.460 -0.050 0.000 1.110 34 W HN 0.125 nan 8.180 nan 0.000 0.606 35 E N -0.302 119.962 120.200 0.107 0.000 2.076 35 E HA -0.098 4.255 4.350 0.005 0.000 0.190 35 E C 1.960 178.589 176.600 0.048 0.000 0.979 35 E CA 1.789 58.252 56.400 0.106 0.000 0.807 35 E CB -0.395 29.359 29.700 0.091 0.000 0.761 35 E HN 0.309 nan 8.360 nan 0.000 0.454 36 S N -2.406 113.271 115.700 -0.039 0.000 2.817 36 S HA 0.318 4.791 4.470 0.005 0.000 0.262 36 S C 1.273 175.797 174.600 -0.126 0.000 1.051 36 S CA 0.474 58.644 58.200 -0.051 0.000 1.185 36 S CB 1.001 64.183 63.200 -0.031 0.000 1.152 36 S HN 0.238 nan 8.310 nan 0.000 0.653 37 G N 1.393 110.018 108.800 -0.292 0.000 2.198 37 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 37 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 37 G C 0.247 174.961 174.900 -0.310 0.000 1.025 37 G CA 0.086 44.923 45.100 -0.439 0.000 0.769 37 G HN 0.933 nan 8.290 nan 0.000 0.507 38 Y N -2.931 117.307 120.300 -0.102 0.000 4.272 38 Y HA -0.185 4.369 4.550 0.006 0.000 0.232 38 Y C 0.762 176.674 175.900 0.020 0.000 1.149 38 Y CA 0.398 58.454 58.100 -0.073 0.000 1.961 38 Y CB -2.260 36.192 38.460 -0.014 0.000 1.611 38 Y HN 0.702 nan 8.280 nan 0.000 0.682 39 N N 0.746 119.505 118.700 0.099 0.000 2.444 39 N HA 0.309 5.052 4.740 0.005 0.000 0.262 39 N C 0.982 176.531 175.510 0.066 0.000 0.974 39 N CA 0.333 53.435 53.050 0.088 0.000 0.933 39 N CB 1.208 39.719 38.487 0.040 0.000 1.137 39 N HN 0.225 nan 8.380 nan 0.000 0.498 40 T N 1.169 115.782 114.554 0.098 0.000 3.035 40 T HA -0.009 4.344 4.350 0.005 0.000 0.268 40 T C 1.167 175.911 174.700 0.073 0.000 1.109 40 T CA 0.897 63.043 62.100 0.076 0.000 1.119 40 T CB -0.033 68.902 68.868 0.112 0.000 0.900 40 T HN 0.513 nan 8.240 nan 0.000 0.503 41 R N 1.307 121.846 120.500 0.065 0.000 2.297 41 R HA 0.500 4.843 4.340 0.005 0.000 0.197 41 R C 1.107 177.447 176.300 0.067 0.000 0.943 41 R CA 0.194 56.334 56.100 0.067 0.000 1.038 41 R CB -0.098 30.230 30.300 0.047 0.000 0.957 41 R HN 0.420 nan 8.270 nan 0.000 0.484 42 A N 2.051 124.905 122.820 0.057 0.000 2.546 42 A HA 0.162 4.485 4.320 0.005 0.000 0.243 42 A C 0.442 178.051 177.584 0.042 0.000 1.063 42 A CA 0.505 52.569 52.037 0.045 0.000 0.757 42 A CB 0.002 19.024 19.000 0.037 0.000 0.991 42 A HN 0.318 nan 8.150 nan 0.000 0.503 43 T N 0.261 114.817 114.554 0.004 0.000 2.916 43 T HA 0.676 5.029 4.350 0.005 0.000 0.305 43 T C -0.912 173.756 174.700 -0.053 0.000 1.119 43 T CA -0.949 61.101 62.100 -0.083 0.000 1.008 43 T CB 1.345 70.138 68.868 -0.124 0.000 1.129 43 T HN 0.601 nan 8.240 nan 0.000 0.480 44 N N 0.894 119.547 118.700 -0.079 0.000 2.519 44 N HA 0.357 5.100 4.740 0.005 0.000 0.291 44 N C -1.988 173.534 175.510 0.019 0.000 1.107 44 N CA -0.698 52.351 53.050 -0.001 0.000 0.904 44 N CB 1.586 40.088 38.487 0.025 0.000 1.500 44 N HN 0.691 nan 8.380 nan 0.000 0.510 45 Y N 2.128 122.386 120.300 -0.070 0.000 2.319 45 Y HA 0.310 4.862 4.550 0.004 0.000 0.328 45 Y C -0.434 175.454 175.900 -0.019 0.000 1.133 45 Y CA -0.467 57.600 58.100 -0.054 0.000 1.265 45 Y CB 0.613 39.049 38.460 -0.039 0.000 1.218 45 Y HN 0.461 nan 8.280 nan 0.000 0.508 46 N N 5.670 123.984 118.700 -0.643 0.000 2.609 46 N HA 0.265 5.008 4.740 0.005 0.000 0.234 46 N C 0.467 175.480 175.510 -0.828 0.000 1.001 46 N CA 0.295 53.043 53.050 -0.502 0.000 0.926 46 N CB 1.617 39.951 38.487 -0.255 0.000 1.130 46 N HN 0.861 nan 8.380 nan 0.000 0.510 47 A N 2.000 124.420 122.820 -0.667 0.000 1.978 47 A HA -0.106 4.217 4.320 0.005 0.000 0.220 47 A C 2.070 179.525 177.584 -0.215 0.000 1.170 47 A CA 2.018 53.807 52.037 -0.412 0.000 0.636 47 A CB -0.640 18.311 19.000 -0.081 0.000 0.810 47 A HN 0.599 nan 8.150 nan 0.000 0.448 48 G N 0.393 109.088 108.800 -0.175 0.000 2.418 48 G HA2 -0.204 3.759 3.960 0.005 0.000 0.217 48 G HA3 -0.204 3.759 3.960 0.005 0.000 0.217 48 G C 0.973 175.820 174.900 -0.088 0.000 1.158 48 G CA 1.471 46.513 45.100 -0.097 0.000 0.771 48 G HN 0.724 nan 8.290 nan 0.000 0.545 49 D N -2.210 118.115 120.400 -0.125 0.000 2.503 49 D HA 0.103 4.746 4.640 0.005 0.000 0.218 49 D C 1.111 177.356 176.300 -0.091 0.000 1.183 49 D CA -0.566 53.380 54.000 -0.089 0.000 0.827 49 D CB -0.170 40.587 40.800 -0.071 0.000 1.034 49 D HN 0.265 nan 8.370 nan 0.000 0.510 50 R N -0.326 120.088 120.500 -0.143 0.000 3.878 50 R HA -0.141 4.202 4.340 0.005 0.000 0.330 50 R C -0.255 176.078 176.300 0.055 0.000 1.186 50 R CA 0.996 57.088 56.100 -0.013 0.000 0.885 50 R CB -2.708 27.645 30.300 0.088 0.000 1.377 50 R HN 0.513 nan 8.270 nan 0.000 0.523 51 S N -1.096 114.559 115.700 -0.075 0.000 2.718 51 S HA 0.748 5.221 4.470 0.005 0.000 0.300 51 S C 0.082 174.708 174.600 0.043 0.000 1.117 51 S CA -0.553 57.653 58.200 0.011 0.000 1.002 51 S CB 2.819 65.989 63.200 -0.050 0.000 1.092 51 S HN 0.091 nan 8.310 nan 0.000 0.542 52 T N 1.473 116.094 114.554 0.111 0.000 2.912 52 T HA 0.477 4.830 4.350 0.005 0.000 0.299 52 T C -1.758 172.905 174.700 -0.062 0.000 1.052 52 T CA -0.736 61.363 62.100 -0.001 0.000 0.996 52 T CB 1.408 70.208 68.868 -0.113 0.000 1.070 52 T HN 0.636 nan 8.240 nan 0.000 0.465 53 D N 1.833 122.169 120.400 -0.108 0.000 2.198 53 D HA 0.365 5.008 4.640 0.005 0.000 0.245 53 D C -0.864 175.369 176.300 -0.111 0.000 1.079 53 D CA -0.011 54.014 54.000 0.042 0.000 0.854 53 D CB 1.149 42.023 40.800 0.123 0.000 1.148 53 D HN 0.426 nan 8.370 nan 0.000 0.456 54 Y N 0.384 120.794 120.300 0.184 0.000 2.393 54 Y HA 0.486 5.040 4.550 0.006 0.000 0.341 54 Y C 1.230 177.218 175.900 0.147 0.000 0.988 54 Y CA -0.290 57.900 58.100 0.150 0.000 1.078 54 Y CB 2.083 40.625 38.460 0.137 0.000 1.203 54 Y HN 0.648 nan 8.280 nan 0.000 0.453 55 G N 2.011 110.966 108.800 0.258 0.000 2.698 55 G HA2 -0.319 3.644 3.960 0.005 0.000 0.233 55 G HA3 -0.319 3.644 3.960 0.005 0.000 0.233 55 G C 0.699 175.636 174.900 0.062 0.000 1.352 55 G CA 0.028 45.218 45.100 0.150 0.000 0.879 55 G HN 0.876 nan 8.290 nan 0.000 0.567 56 I N -1.059 119.468 120.570 -0.073 0.000 2.335 56 I HA -0.048 4.125 4.170 0.005 0.000 0.251 56 I C 1.983 177.912 176.117 -0.314 0.000 1.129 56 I CA 1.943 63.086 61.300 -0.262 0.000 1.402 56 I CB -0.140 37.563 38.000 -0.494 0.000 1.069 56 I HN 0.378 nan 8.210 nan 0.000 0.424 57 F N 0.594 120.566 119.950 0.037 0.000 2.695 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.702 176.609 175.800 0.178 0.000 1.091 57 F CA -0.487 57.506 58.000 -0.010 0.000 1.300 57 F CB -0.214 38.774 39.000 -0.020 0.000 1.071 57 F HN -0.006 nan 8.300 nan 0.000 0.578 58 Q N 1.077 121.086 119.800 0.348 0.000 2.454 58 Q HA -0.209 4.134 4.340 0.005 0.000 0.341 58 Q C -0.281 176.031 176.000 0.521 0.000 1.437 58 Q CA 0.593 56.617 55.803 0.367 0.000 0.935 58 Q CB -1.814 27.106 28.738 0.303 0.000 1.164 58 Q HN 0.454 nan 8.270 nan 0.000 0.373 59 I N 1.118 121.993 120.570 0.509 0.000 2.416 59 I HA 0.091 4.264 4.170 0.005 0.000 0.288 59 I C 1.295 177.702 176.117 0.483 0.000 1.051 59 I CA -0.101 61.495 61.300 0.493 0.000 1.375 59 I CB 0.644 38.892 38.000 0.413 0.000 1.407 59 I HN 0.175 nan 8.210 nan 0.000 0.516 60 N N 3.810 122.810 118.700 0.500 0.000 2.530 60 N HA -0.005 4.738 4.740 0.005 0.000 0.273 60 N C 0.976 176.690 175.510 0.340 0.000 1.173 60 N CA -0.033 53.259 53.050 0.403 0.000 0.967 60 N CB 1.201 39.904 38.487 0.360 0.000 1.109 60 N HN 0.704 nan 8.380 nan 0.000 0.453 61 S N 3.032 118.886 115.700 0.257 0.000 2.561 61 S HA -0.055 4.418 4.470 0.005 0.000 0.225 61 S C 1.669 176.239 174.600 -0.051 0.000 0.977 61 S CA 0.204 58.504 58.200 0.166 0.000 0.926 61 S CB 0.103 63.468 63.200 0.275 0.000 0.769 61 S HN 0.702 nan 8.310 nan 0.000 0.533 62 R N 0.112 120.471 120.500 -0.234 0.000 2.075 62 R HA 0.045 4.388 4.340 0.005 0.000 0.226 62 R C 1.266 177.142 176.300 -0.707 0.000 1.114 62 R CA 1.374 57.139 56.100 -0.558 0.000 0.972 62 R CB -0.196 29.543 30.300 -0.935 0.000 0.869 62 R HN 0.539 nan 8.270 nan 0.000 0.437 63 Y N -2.663 117.420 120.300 -0.362 0.000 2.558 63 Y HA 0.182 4.735 4.550 0.005 0.000 0.273 63 Y C 1.347 176.739 175.900 -0.846 0.000 1.100 63 Y CA -0.132 57.507 58.100 -0.769 0.000 1.276 63 Y CB -0.166 37.520 38.460 -1.291 0.000 1.196 63 Y HN 0.043 nan 8.280 nan 0.000 0.527 64 W N -0.304 121.062 121.300 0.111 0.000 2.780 64 W HA 0.239 4.901 4.660 0.004 0.000 0.272 64 W C 0.581 177.102 176.519 0.003 0.000 1.116 64 W CA 0.153 57.532 57.345 0.056 0.000 1.600 64 W CB -0.323 29.187 29.460 0.083 0.000 1.086 64 W HN -0.057 nan 8.180 nan 0.000 0.584 65 c N 0.277 119.001 118.600 0.207 0.000 2.667 65 c HA 0.689 5.262 4.570 0.005 0.000 0.323 65 c C -0.379 173.708 174.090 -0.004 0.000 1.214 65 c CA -1.229 55.144 56.329 0.073 0.000 1.721 65 c CB 0.887 43.425 42.510 0.047 0.000 2.275 65 c HN 0.236 nan 8.230 nan 0.000 0.491 66 N N 0.901 119.573 118.700 -0.047 0.000 2.408 66 N HA 0.425 5.168 4.740 0.005 0.000 0.280 66 N C 0.015 175.484 175.510 -0.068 0.000 1.002 66 N CA -0.146 52.873 53.050 -0.052 0.000 0.907 66 N CB 1.112 39.569 38.487 -0.050 0.000 1.161 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 2.060 122.440 120.400 -0.032 0.000 2.469 67 D HA 0.205 4.848 4.640 0.005 0.000 0.213 67 D C 1.168 177.476 176.300 0.013 0.000 1.135 67 D CA 0.284 54.274 54.000 -0.017 0.000 0.834 67 D CB -0.286 40.554 40.800 0.068 0.000 1.009 67 D HN 0.687 nan 8.370 nan 0.000 0.507 68 G N 1.960 110.762 108.800 0.003 0.000 2.284 68 G HA2 -0.424 3.539 3.960 0.005 0.000 0.261 68 G HA3 -0.424 3.539 3.960 0.005 0.000 0.261 68 G C 0.973 175.881 174.900 0.014 0.000 0.997 68 G CA 0.824 45.927 45.100 0.004 0.000 0.621 68 G HN 0.619 nan 8.290 nan 0.000 0.534 69 K N -0.067 120.353 120.400 0.033 0.000 2.387 69 K HA 0.362 4.685 4.320 0.005 0.000 0.203 69 K C -0.005 176.624 176.600 0.049 0.000 1.030 69 K CA 0.336 56.646 56.287 0.038 0.000 1.099 69 K CB 0.525 33.050 32.500 0.041 0.000 0.863 69 K HN 0.206 nan 8.250 nan 0.000 0.529 70 T N 3.971 118.548 114.554 0.038 0.000 2.744 70 T HA 0.314 4.667 4.350 0.005 0.000 0.291 70 T C -2.601 172.085 174.700 -0.023 0.000 0.957 70 T CA -1.530 60.582 62.100 0.020 0.000 1.002 70 T CB 1.524 70.397 68.868 0.009 0.000 0.919 70 T HN 0.044 nan 8.240 nan 0.000 0.468 71 P HA 0.331 nan 4.420 nan 0.000 0.271 71 P C 0.893 178.147 177.300 -0.078 0.000 1.216 71 P CA 0.219 63.295 63.100 -0.040 0.000 0.776 71 P CB 0.413 32.096 31.700 -0.027 0.000 0.881 72 G N 1.628 110.385 108.800 -0.073 0.000 2.249 72 G HA2 -0.124 3.839 3.960 0.005 0.000 0.273 72 G HA3 -0.124 3.839 3.960 0.005 0.000 0.273 72 G C 0.410 175.226 174.900 -0.140 0.000 1.036 72 G CA -0.058 44.986 45.100 -0.094 0.000 0.824 72 G HN 0.832 nan 8.290 nan 0.000 0.504 73 A N -0.879 121.866 122.820 -0.125 0.000 2.488 73 A HA 0.646 4.969 4.320 0.005 0.000 0.249 73 A C 1.393 178.893 177.584 -0.140 0.000 1.083 73 A CA 0.565 52.512 52.037 -0.150 0.000 0.768 73 A CB 0.869 19.808 19.000 -0.101 0.000 1.017 73 A HN 1.018 nan 8.150 nan 0.000 0.496 74 V N 2.098 121.904 119.914 -0.179 0.000 2.949 74 V HA 0.004 4.127 4.120 0.005 0.000 0.245 74 V C 1.103 177.087 176.094 -0.183 0.000 1.086 74 V CA 0.906 63.111 62.300 -0.158 0.000 1.097 74 V CB -1.213 30.507 31.823 -0.173 0.000 0.762 74 V HN 1.066 nan 8.190 nan 0.000 0.470 75 N N 0.295 118.879 118.700 -0.193 0.000 2.714 75 N HA -0.249 4.494 4.740 0.005 0.000 0.253 75 N C 0.780 176.078 175.510 -0.353 0.000 1.024 75 N CA 0.791 53.714 53.050 -0.213 0.000 0.726 75 N CB -0.938 37.422 38.487 -0.212 0.000 0.908 75 N HN 0.529 nan 8.380 nan 0.000 0.542 76 A N -0.708 122.004 122.820 -0.181 0.000 2.019 76 A HA -0.122 4.201 4.320 0.005 0.000 0.219 76 A C 2.366 180.019 177.584 0.115 0.000 1.164 76 A CA 1.522 53.534 52.037 -0.042 0.000 0.644 76 A CB -0.465 18.570 19.000 0.059 0.000 0.805 76 A HN 0.687 nan 8.150 nan 0.000 0.449 77 c N -1.978 116.725 118.600 0.173 0.000 2.562 77 c HA 0.200 4.773 4.570 0.005 0.000 0.266 77 c C 0.655 174.861 174.090 0.193 0.000 1.382 77 c CA 0.149 56.609 56.329 0.219 0.000 1.742 77 c CB -1.835 40.805 42.510 0.217 0.000 1.812 77 c HN 0.798 nan 8.230 nan 0.000 0.559 78 H N -0.802 118.323 119.070 0.092 0.000 2.677 78 H HA -0.137 4.422 4.556 0.005 0.000 0.321 78 H C -0.416 174.938 175.328 0.044 0.000 1.171 78 H CA 0.602 56.683 56.048 0.054 0.000 1.139 78 H CB -1.559 28.230 29.762 0.045 0.000 1.515 78 H HN 0.459 nan 8.280 nan 0.000 0.423 79 L N -0.061 121.200 121.223 0.063 0.000 2.409 79 L HA 0.421 4.764 4.340 0.005 0.000 0.262 79 L C 0.205 177.075 176.870 -0.001 0.000 0.992 79 L CA -0.895 53.972 54.840 0.045 0.000 0.817 79 L CB 2.188 44.281 42.059 0.057 0.000 1.350 79 L HN 0.264 nan 8.230 nan 0.000 0.411 80 S N 0.283 115.972 115.700 -0.018 0.000 2.548 80 S HA 0.062 4.535 4.470 0.005 0.000 0.277 80 S C 1.106 175.636 174.600 -0.117 0.000 1.315 80 S CA -0.656 57.508 58.200 -0.060 0.000 1.050 80 S CB 0.960 64.133 63.200 -0.045 0.000 0.918 80 S HN 0.746 nan 8.310 nan 0.000 0.497 81 c N 3.693 122.151 118.600 -0.236 0.000 2.419 81 c HA -0.021 4.552 4.570 0.005 0.000 0.283 81 c C 3.001 176.846 174.090 -0.408 0.000 1.373 81 c CA 0.968 57.008 56.329 -0.482 0.000 1.781 81 c CB -1.901 39.938 42.510 -1.120 0.000 1.886 81 c HN 1.000 nan 8.230 nan 0.000 0.520 82 S N 1.039 116.599 115.700 -0.233 0.000 2.400 82 S HA -0.134 4.339 4.470 0.005 0.000 0.232 82 S C 2.018 176.590 174.600 -0.046 0.000 1.025 82 S CA 1.450 59.588 58.200 -0.103 0.000 0.993 82 S CB -0.236 62.932 63.200 -0.055 0.000 0.808 82 S HN 0.651 nan 8.310 nan 0.000 0.478 83 A N 0.966 123.760 122.820 -0.044 0.000 2.070 83 A HA 0.128 4.451 4.320 0.005 0.000 0.220 83 A C 1.848 179.443 177.584 0.018 0.000 1.159 83 A CA 1.008 53.042 52.037 -0.005 0.000 0.656 83 A CB -0.528 18.474 19.000 0.003 0.000 0.800 83 A HN 0.615 nan 8.150 nan 0.000 0.453 84 L N -0.988 120.245 121.223 0.017 0.000 2.612 84 L HA 0.180 4.523 4.340 0.005 0.000 0.230 84 L C 0.958 177.890 176.870 0.104 0.000 1.140 84 L CA 0.068 54.953 54.840 0.075 0.000 0.896 84 L CB -0.108 42.025 42.059 0.123 0.000 1.065 84 L HN 0.307 nan 8.230 nan 0.000 0.447 85 L N -0.876 120.397 121.223 0.082 0.000 2.857 85 L HA 0.217 4.560 4.340 0.005 0.000 0.249 85 L C 0.605 177.513 176.870 0.063 0.000 1.172 85 L CA -0.127 54.772 54.840 0.097 0.000 0.980 85 L CB 0.246 42.377 42.059 0.120 0.000 1.299 85 L HN 0.290 nan 8.230 nan 0.000 0.535 86 Q N 0.072 119.902 119.800 0.050 0.000 2.382 86 Q HA 0.033 4.376 4.340 0.005 0.000 0.229 86 Q C 0.133 176.161 176.000 0.047 0.000 1.006 86 Q CA -0.422 55.404 55.803 0.038 0.000 0.916 86 Q CB 1.267 30.023 28.738 0.031 0.000 1.235 86 Q HN 0.020 nan 8.270 nan 0.000 0.512 87 D N 0.153 120.569 120.400 0.028 0.000 2.194 87 D HA -0.089 4.554 4.640 0.005 0.000 0.204 87 D C 0.169 176.506 176.300 0.063 0.000 0.964 87 D CA 0.841 54.851 54.000 0.017 0.000 0.846 87 D CB 0.073 40.849 40.800 -0.040 0.000 0.962 87 D HN 0.358 nan 8.370 nan 0.000 0.490 88 N N 1.322 120.052 118.700 0.050 0.000 2.430 88 N HA 0.020 4.763 4.740 0.005 0.000 0.265 88 N C 0.838 176.389 175.510 0.068 0.000 1.100 88 N CA -0.080 53.008 53.050 0.064 0.000 0.961 88 N CB 0.854 39.359 38.487 0.030 0.000 1.075 88 N HN 0.114 nan 8.380 nan 0.000 0.478 89 I N 1.439 122.057 120.570 0.080 0.000 3.810 89 I HA 0.220 4.393 4.170 0.005 0.000 0.322 89 I C 1.526 177.639 176.117 -0.006 0.000 1.288 89 I CA -0.322 60.988 61.300 0.017 0.000 1.143 89 I CB 0.080 38.036 38.000 -0.073 0.000 1.012 89 I HN 0.332 nan 8.210 nan 0.000 0.423 90 A N 1.853 124.672 122.820 -0.001 0.000 1.917 90 A HA -0.220 4.103 4.320 0.005 0.000 0.219 90 A C 1.952 179.526 177.584 -0.017 0.000 1.182 90 A CA 2.253 54.279 52.037 -0.020 0.000 0.633 90 A CB -0.560 18.433 19.000 -0.013 0.000 0.819 90 A HN 0.523 nan 8.150 nan 0.000 0.448 91 D N -0.174 120.229 120.400 0.005 0.000 2.144 91 D HA -0.003 4.640 4.640 0.005 0.000 0.200 91 D C 2.277 178.598 176.300 0.034 0.000 0.978 91 D CA 1.367 55.377 54.000 0.017 0.000 0.833 91 D CB -0.406 40.409 40.800 0.025 0.000 0.961 91 D HN 0.433 nan 8.370 nan 0.000 0.470 92 A N 0.876 123.730 122.820 0.057 0.000 1.902 92 A HA -0.137 4.186 4.320 0.005 0.000 0.217 92 A C 2.559 180.225 177.584 0.138 0.000 1.181 92 A CA 1.127 53.243 52.037 0.132 0.000 0.623 92 A CB -0.788 18.288 19.000 0.126 0.000 0.818 92 A HN 0.129 nan 8.150 nan 0.000 0.443 93 V N -0.198 119.748 119.914 0.052 0.000 2.343 93 V HA -0.254 3.869 4.120 0.005 0.000 0.247 93 V C 3.062 179.036 176.094 -0.199 0.000 1.051 93 V CA 1.968 64.208 62.300 -0.100 0.000 1.036 93 V CB -1.119 30.611 31.823 -0.155 0.000 0.654 93 V HN 0.626 nan 8.190 nan 0.000 0.451 94 A N -1.411 121.337 122.820 -0.120 0.000 1.933 94 A HA -0.290 4.033 4.320 0.005 0.000 0.218 94 A C 2.393 179.925 177.584 -0.087 0.000 1.175 94 A CA 2.123 54.090 52.037 -0.116 0.000 0.628 94 A CB -1.103 17.867 19.000 -0.050 0.000 0.814 94 A HN 0.614 nan 8.150 nan 0.000 0.444 95 c N -0.986 117.593 118.600 -0.036 0.000 2.457 95 c HA 0.234 4.807 4.570 0.005 0.000 0.278 95 c C 3.163 177.190 174.090 -0.106 0.000 1.309 95 c CA 0.911 57.232 56.329 -0.013 0.000 1.735 95 c CB -1.255 41.294 42.510 0.065 0.000 1.992 95 c HN 0.673 nan 8.230 nan 0.000 0.493 96 A N 0.396 123.145 122.820 -0.117 0.000 1.933 96 A HA -0.185 4.138 4.320 0.005 0.000 0.218 96 A C 2.195 179.705 177.584 -0.123 0.000 1.175 96 A CA 1.815 53.767 52.037 -0.142 0.000 0.628 96 A CB -0.557 18.104 19.000 -0.565 0.000 0.814 96 A HN 0.755 nan 8.150 nan 0.000 0.444 97 K N -0.946 119.297 120.400 -0.261 0.000 2.097 97 K HA -0.164 4.159 4.320 0.005 0.000 0.206 97 K C 2.321 178.931 176.600 0.016 0.000 1.049 97 K CA 1.463 57.604 56.287 -0.243 0.000 0.933 97 K CB -0.130 31.991 32.500 -0.631 0.000 0.717 97 K HN 0.347 nan 8.250 nan 0.000 0.442 98 R N 1.398 121.870 120.500 -0.047 0.000 2.073 98 R HA -0.103 4.240 4.340 0.005 0.000 0.234 98 R C 1.882 178.106 176.300 -0.127 0.000 1.134 98 R CA 1.422 57.524 56.100 0.003 0.000 0.952 98 R CB -0.857 29.477 30.300 0.057 0.000 0.850 98 R HN -0.041 nan 8.270 nan 0.000 0.433 99 V N 0.799 120.437 119.914 -0.460 0.000 2.252 99 V HA -0.264 3.859 4.120 0.005 0.000 0.249 99 V C 2.253 178.146 176.094 -0.335 0.000 1.056 99 V CA 2.034 63.800 62.300 -0.890 0.000 1.022 99 V CB -0.777 30.367 31.823 -1.132 0.000 0.641 99 V HN 0.479 nan 8.190 nan 0.000 0.445 100 V N -1.584 118.288 119.914 -0.071 0.000 3.444 100 V HA 0.007 4.130 4.120 0.005 0.000 0.271 100 V C 2.039 178.163 176.094 0.050 0.000 1.188 100 V CA 1.192 63.510 62.300 0.029 0.000 1.168 100 V CB -1.030 30.892 31.823 0.165 0.000 0.810 100 V HN 0.434 nan 8.190 nan 0.000 0.500 101 R N 0.334 120.877 120.500 0.071 0.000 2.299 101 R HA 0.134 4.477 4.340 0.005 0.000 0.197 101 R C 0.006 176.332 176.300 0.044 0.000 0.971 101 R CA 0.198 56.340 56.100 0.070 0.000 1.030 101 R CB -0.050 30.316 30.300 0.110 0.000 0.932 101 R HN 0.534 nan 8.270 nan 0.000 0.477 102 D N 0.081 120.505 120.400 0.040 0.000 2.329 102 D HA 0.097 4.740 4.640 0.005 0.000 0.246 102 D C -1.517 174.781 176.300 -0.004 0.000 1.111 102 D CA -2.151 51.874 54.000 0.043 0.000 0.941 102 D CB 1.005 41.855 40.800 0.085 0.000 1.169 102 D HN -0.256 nan 8.370 nan 0.000 0.441 103 P HA -0.204 nan 4.420 nan 0.000 0.217 103 P C 1.145 178.420 177.300 -0.042 0.000 1.158 103 P CA 1.478 64.563 63.100 -0.025 0.000 0.887 103 P CB 0.266 31.954 31.700 -0.020 0.000 0.792 104 Q N -1.213 118.560 119.800 -0.046 0.000 2.181 104 Q HA -0.067 4.276 4.340 0.005 0.000 0.205 104 Q C 1.459 177.398 176.000 -0.103 0.000 0.980 104 Q CA 1.183 56.949 55.803 -0.063 0.000 0.862 104 Q CB -0.616 28.084 28.738 -0.064 0.000 0.905 104 Q HN 0.265 nan 8.270 nan 0.000 0.429 105 G N 1.010 109.744 108.800 -0.110 0.000 2.550 105 G HA2 -0.375 3.588 3.960 0.005 0.000 0.277 105 G HA3 -0.375 3.588 3.960 0.005 0.000 0.277 105 G C 0.465 175.246 174.900 -0.199 0.000 1.190 105 G CA 0.158 45.165 45.100 -0.155 0.000 0.971 105 G HN 0.424 nan 8.290 nan 0.000 0.559 106 I N 1.115 121.465 120.570 -0.367 0.000 3.001 106 I HA 0.081 4.254 4.170 0.005 0.000 0.268 106 I C 2.661 178.607 176.117 -0.284 0.000 1.267 106 I CA 1.102 62.145 61.300 -0.428 0.000 1.472 106 I CB -0.151 37.188 38.000 -1.101 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.468 107 R N 0.419 120.775 120.500 -0.240 0.000 2.237 107 R HA -0.077 4.266 4.340 0.005 0.000 0.219 107 R C 2.263 178.608 176.300 0.075 0.000 1.080 107 R CA 1.032 57.152 56.100 0.033 0.000 0.995 107 R CB -0.218 30.098 30.300 0.027 0.000 0.875 107 R HN 0.455 nan 8.270 nan 0.000 0.462 108 A N 0.203 123.000 122.820 -0.038 0.000 1.978 108 A HA -0.149 4.174 4.320 0.005 0.000 0.220 108 A C 0.282 177.812 177.584 -0.090 0.000 1.170 108 A CA 0.757 52.702 52.037 -0.154 0.000 0.636 108 A CB -0.249 18.498 19.000 -0.421 0.000 0.810 108 A HN 0.295 nan 8.150 nan 0.000 0.448 109 W N 0.291 121.623 121.300 0.054 0.000 2.342 109 W HA 0.377 5.039 4.660 0.005 0.000 0.310 109 W C 0.709 177.328 176.519 0.167 0.000 1.128 109 W CA -0.763 56.654 57.345 0.121 0.000 1.322 109 W CB 1.041 30.581 29.460 0.134 0.000 1.251 109 W HN 0.021 nan 8.180 nan 0.000 0.439 110 V N 3.768 123.873 119.914 0.317 0.000 2.392 110 V HA -0.339 3.784 4.120 0.005 0.000 0.249 110 V C 2.350 178.570 176.094 0.211 0.000 1.059 110 V CA 2.478 64.912 62.300 0.222 0.000 1.051 110 V CB -1.160 30.750 31.823 0.144 0.000 0.658 110 V HN 0.716 nan 8.190 nan 0.000 0.455 111 A N -0.787 122.181 122.820 0.247 0.000 1.978 111 A HA -0.299 4.024 4.320 0.005 0.000 0.220 111 A C 1.938 179.607 177.584 0.141 0.000 1.170 111 A CA 2.037 54.177 52.037 0.171 0.000 0.636 111 A CB -0.910 18.222 19.000 0.221 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.568 121.922 121.300 0.090 0.000 2.358 112 W HA -0.168 4.495 4.660 0.005 0.000 0.303 112 W C 2.259 178.776 176.519 -0.003 0.000 1.208 112 W CA 1.934 59.297 57.345 0.030 0.000 1.274 112 W CB -0.113 29.371 29.460 0.041 0.000 1.138 112 W HN 0.256 nan 8.180 nan 0.000 0.515 113 R N 0.122 120.683 120.500 0.101 0.000 2.092 113 R HA -0.145 4.198 4.340 0.005 0.000 0.231 113 R C 1.957 178.130 176.300 -0.211 0.000 1.119 113 R CA 1.833 57.879 56.100 -0.090 0.000 0.970 113 R CB -0.672 29.686 30.300 0.097 0.000 0.864 113 R HN 0.156 nan 8.270 nan 0.000 0.440 114 N N 0.409 119.021 118.700 -0.147 0.000 2.171 114 N HA -0.113 4.630 4.740 0.005 0.000 0.184 114 N C 1.176 176.504 175.510 -0.302 0.000 1.021 114 N CA 1.263 54.201 53.050 -0.187 0.000 0.854 114 N CB 0.021 38.423 38.487 -0.142 0.000 0.994 114 N HN 0.315 nan 8.380 nan 0.000 0.426 115 R N -1.157 119.109 120.500 -0.390 0.000 2.476 115 R HA 0.384 4.727 4.340 0.005 0.000 0.276 115 R C 0.599 176.644 176.300 -0.425 0.000 0.941 115 R CA 0.078 55.867 56.100 -0.519 0.000 1.088 115 R CB -0.205 29.496 30.300 -0.997 0.000 1.216 115 R HN 0.172 nan 8.270 nan 0.000 0.533 116 c N 0.091 118.363 118.600 -0.546 0.000 2.683 116 c HA 0.156 4.729 4.570 0.005 0.000 0.491 116 c C 1.116 174.762 174.090 -0.739 0.000 1.342 116 c CA -0.178 55.805 56.329 -0.578 0.000 2.476 116 c CB 0.073 42.142 42.510 -0.734 0.000 3.150 116 c HN 0.480 nan 8.230 nan 0.000 0.551 117 Q N 2.310 121.367 119.800 -1.238 0.000 2.283 117 Q HA -0.017 4.326 4.340 0.005 0.000 0.301 117 Q C -0.113 175.639 176.000 -0.413 0.000 1.063 117 Q CA 0.870 56.071 55.803 -1.002 0.000 0.952 117 Q CB 0.173 28.334 28.738 -0.961 0.000 1.166 117 Q HN 0.566 nan 8.270 nan 0.000 0.381 118 N N 1.934 120.501 118.700 -0.222 0.000 2.741 118 N HA -0.203 4.540 4.740 0.005 0.000 0.250 118 N C -1.226 174.225 175.510 -0.098 0.000 1.115 118 N CA 1.368 54.351 53.050 -0.112 0.000 0.724 118 N CB -0.812 37.617 38.487 -0.096 0.000 1.090 118 N HN 0.625 nan 8.380 nan 0.000 0.558 119 R N -0.313 120.125 120.500 -0.105 0.000 2.919 119 R HA 0.366 4.709 4.340 0.005 0.000 0.260 119 R C -0.585 175.716 176.300 0.001 0.000 1.067 119 R CA -0.898 55.167 56.100 -0.057 0.000 1.003 119 R CB 0.964 31.221 30.300 -0.072 0.000 1.192 119 R HN -0.115 nan 8.270 nan 0.000 0.488 120 D N 1.671 122.085 120.400 0.023 0.000 2.352 120 D HA 0.079 4.722 4.640 0.005 0.000 0.245 120 D C 0.676 177.037 176.300 0.102 0.000 1.224 120 D CA -0.164 53.863 54.000 0.046 0.000 0.879 120 D CB 1.231 42.044 40.800 0.022 0.000 1.057 120 D HN 0.381 nan 8.370 nan 0.000 0.491 121 V N 1.905 121.914 119.914 0.159 0.000 3.542 121 V HA 0.234 4.357 4.120 0.005 0.000 0.296 121 V C 1.864 178.133 176.094 0.292 0.000 1.364 121 V CA -0.085 62.415 62.300 0.334 0.000 1.118 121 V CB -0.330 31.701 31.823 0.346 0.000 0.972 121 V HN 0.305 nan 8.190 nan 0.000 0.430 122 R N 1.873 122.455 120.500 0.137 0.000 2.127 122 R HA -0.207 4.136 4.340 0.005 0.000 0.238 122 R C 2.426 178.760 176.300 0.057 0.000 1.134 122 R CA 2.131 58.290 56.100 0.098 0.000 0.975 122 R CB -0.414 29.919 30.300 0.056 0.000 0.865 122 R HN 0.883 nan 8.270 nan 0.000 0.447 123 Q N -0.207 119.566 119.800 -0.044 0.000 2.248 123 Q HA -0.230 4.113 4.340 0.005 0.000 0.208 123 Q C 1.121 177.024 176.000 -0.162 0.000 0.984 123 Q CA 1.748 57.459 55.803 -0.155 0.000 0.875 123 Q CB -0.488 28.074 28.738 -0.292 0.000 0.910 123 Q HN 0.449 nan 8.270 nan 0.000 0.433 124 Y N 1.058 121.410 120.300 0.087 0.000 2.352 124 Y HA -0.060 4.493 4.550 0.004 0.000 0.292 124 Y C 2.233 178.174 175.900 0.068 0.000 1.136 124 Y CA 1.131 59.291 58.100 0.099 0.000 1.227 124 Y CB 0.277 38.819 38.460 0.136 0.000 0.991 124 Y HN 0.244 nan 8.280 nan 0.000 0.545 125 V N -3.588 116.433 119.914 0.178 0.000 3.528 125 V HA 0.232 4.355 4.120 0.005 0.000 0.294 125 V C 0.231 176.364 176.094 0.065 0.000 1.404 125 V CA -0.371 61.996 62.300 0.111 0.000 1.065 125 V CB -0.119 31.771 31.823 0.112 0.000 0.904 125 V HN -0.052 nan 8.190 nan 0.000 0.435 126 Q N 1.925 121.754 119.800 0.049 0.000 2.289 126 Q HA 0.453 4.796 4.340 0.005 0.000 0.273 126 Q C 1.363 177.376 176.000 0.021 0.000 1.029 126 Q CA 1.240 57.060 55.803 0.028 0.000 0.896 126 Q CB 0.685 29.431 28.738 0.013 0.000 1.182 126 Q HN 0.956 nan 8.270 nan 0.000 0.385 127 G N 1.726 110.538 108.800 0.019 0.000 2.176 127 G HA2 -0.306 3.657 3.960 0.005 0.000 0.253 127 G HA3 -0.306 3.657 3.960 0.005 0.000 0.253 127 G C 0.776 175.684 174.900 0.014 0.000 0.979 127 G CA 0.147 45.255 45.100 0.014 0.000 0.641 127 G HN 0.650 nan 8.290 nan 0.000 0.530 128 c N 0.937 119.548 118.600 0.018 0.000 2.618 128 c HA 0.527 5.100 4.570 0.005 0.000 0.264 128 c C 2.319 176.417 174.090 0.013 0.000 1.334 128 c CA 0.640 56.977 56.329 0.014 0.000 1.731 128 c CB -0.982 41.537 42.510 0.015 0.000 1.852 128 c HN 2.099 nan 8.230 nan 0.000 0.566 129 G N 1.280 110.090 108.800 0.016 0.000 2.198 129 G HA2 -0.148 3.815 3.960 0.005 0.000 0.257 129 G HA3 -0.148 3.815 3.960 0.005 0.000 0.257 129 G C 0.009 174.919 174.900 0.017 0.000 1.042 129 G CA 0.616 45.725 45.100 0.015 0.000 0.791 129 G HN 0.967 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556