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 1flu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDARTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.617 176.600 0.028 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 V N 3.778 123.696 119.914 0.005 0.000 2.350 2 V HA 0.603 4.716 4.120 -0.012 0.000 0.276 2 V C -0.091 176.041 176.094 0.064 0.000 1.028 2 V CA -0.760 61.605 62.300 0.108 0.000 0.860 2 V CB 0.104 31.985 31.823 0.098 0.000 0.990 2 V HN 0.734 nan 8.190 nan 0.000 0.453 3 F N 2.582 122.560 119.950 0.046 0.000 2.406 3 F HA 0.584 5.113 4.527 0.003 0.000 0.327 3 F C 1.254 176.988 175.800 -0.109 0.000 1.153 3 F CA 0.474 58.437 58.000 -0.061 0.000 1.218 3 F CB 0.872 39.776 39.000 -0.160 0.000 1.215 3 F HN 0.545 nan 8.300 nan 0.000 0.570 4 G N 1.411 110.244 108.800 0.054 0.000 2.451 4 G HA2 0.260 4.213 3.960 -0.012 0.000 0.303 4 G HA3 0.260 4.213 3.960 -0.012 0.000 0.303 4 G C 0.668 175.445 174.900 -0.204 0.000 1.166 4 G CA -0.602 44.489 45.100 -0.016 0.000 0.884 4 G HN 0.752 nan 8.290 nan 0.000 0.514 5 R N 0.078 120.459 120.500 -0.199 0.000 2.097 5 R HA -0.151 4.182 4.340 -0.012 0.000 0.236 5 R C 2.347 178.553 176.300 -0.157 0.000 1.135 5 R CA 2.326 58.262 56.100 -0.272 0.000 0.934 5 R CB -0.630 29.727 30.300 0.094 0.000 0.846 5 R HN 0.555 nan 8.270 nan 0.000 0.431 6 c N 0.384 118.958 118.600 -0.044 0.000 2.435 6 c HA -0.009 4.553 4.570 -0.012 0.000 0.279 6 c C 2.501 176.584 174.090 -0.013 0.000 1.321 6 c CA 0.545 56.866 56.329 -0.013 0.000 1.752 6 c CB -0.771 41.744 42.510 0.010 0.000 1.959 6 c HN 0.648 nan 8.230 nan 0.000 0.500 7 E N 0.764 120.967 120.200 0.004 0.000 2.051 7 E HA -0.244 4.099 4.350 -0.012 0.000 0.192 7 E C 2.058 178.730 176.600 0.119 0.000 0.991 7 E CA 1.163 57.612 56.400 0.081 0.000 0.799 7 E CB -0.177 29.592 29.700 0.114 0.000 0.748 7 E HN 0.513 nan 8.360 nan 0.000 0.449 8 L N 0.880 122.108 121.223 0.008 0.000 2.017 8 L HA -0.080 4.253 4.340 -0.012 0.000 0.208 8 L C 2.318 179.063 176.870 -0.210 0.000 1.073 8 L CA 2.149 56.816 54.840 -0.288 0.000 0.745 8 L CB -0.742 40.967 42.059 -0.583 0.000 0.894 8 L HN 0.181 nan 8.230 nan 0.000 0.432 9 A N -0.352 122.387 122.820 -0.135 0.000 1.917 9 A HA -0.229 4.084 4.320 -0.012 0.000 0.219 9 A C 2.450 180.011 177.584 -0.039 0.000 1.182 9 A CA 2.265 54.267 52.037 -0.059 0.000 0.633 9 A CB -1.273 17.724 19.000 -0.005 0.000 0.819 9 A HN 0.605 nan 8.150 nan 0.000 0.448 10 A N -0.439 122.368 122.820 -0.021 0.000 1.873 10 A HA 0.215 4.528 4.320 -0.012 0.000 0.215 10 A C 2.531 180.111 177.584 -0.006 0.000 1.186 10 A CA 2.042 54.075 52.037 -0.006 0.000 0.616 10 A CB -1.053 17.954 19.000 0.010 0.000 0.823 10 A HN 1.106 nan 8.150 nan 0.000 0.442 11 A N -0.585 122.244 122.820 0.014 0.000 1.902 11 A HA -0.129 4.184 4.320 -0.012 0.000 0.217 11 A C 2.276 179.917 177.584 0.094 0.000 1.181 11 A CA 1.852 53.933 52.037 0.073 0.000 0.623 11 A CB -0.538 18.520 19.000 0.098 0.000 0.818 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 M N -0.963 118.600 119.600 -0.062 0.000 2.117 12 M HA -0.151 4.322 4.480 -0.012 0.000 0.262 12 M C 2.313 178.550 176.300 -0.105 0.000 1.065 12 M CA 2.051 57.270 55.300 -0.136 0.000 1.114 12 M CB -0.284 32.188 32.600 -0.214 0.000 1.361 12 M HN 0.496 nan 8.290 nan 0.000 0.408 13 K N 0.652 121.010 120.400 -0.071 0.000 2.026 13 K HA -0.228 4.085 4.320 -0.012 0.000 0.208 13 K C 2.103 178.663 176.600 -0.067 0.000 1.048 13 K CA 1.652 57.906 56.287 -0.055 0.000 0.929 13 K CB -0.200 32.285 32.500 -0.025 0.000 0.713 13 K HN 0.183 nan 8.250 nan 0.000 0.439 14 R N -0.181 120.270 120.500 -0.082 0.000 2.127 14 R HA -0.169 4.164 4.340 -0.012 0.000 0.238 14 R C 0.988 177.134 176.300 -0.258 0.000 1.134 14 R CA 1.950 57.953 56.100 -0.162 0.000 0.975 14 R CB -0.257 29.929 30.300 -0.190 0.000 0.865 14 R HN 0.410 nan 8.270 nan 0.000 0.447 15 H N -1.266 117.728 119.070 -0.127 0.000 2.536 15 H HA 0.234 4.782 4.556 -0.014 0.000 0.276 15 H C 0.674 175.890 175.328 -0.187 0.000 1.019 15 H CA 0.660 56.614 56.048 -0.157 0.000 1.159 15 H CB 0.865 30.509 29.762 -0.196 0.000 1.373 15 H HN 0.566 nan 8.280 nan 0.000 0.584 16 G N 0.602 109.354 108.800 -0.080 0.000 2.160 16 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.244 16 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.244 16 G C 0.821 175.643 174.900 -0.129 0.000 1.022 16 G CA 0.401 45.457 45.100 -0.073 0.000 0.741 16 G HN 0.453 nan 8.290 nan 0.000 0.508 17 L N -0.406 120.669 121.223 -0.247 0.000 2.307 17 L HA 0.153 4.486 4.340 -0.012 0.000 0.211 17 L C 1.347 178.118 176.870 -0.165 0.000 1.099 17 L CA 0.266 54.825 54.840 -0.468 0.000 0.816 17 L CB -0.038 41.457 42.059 -0.940 0.000 0.952 17 L HN 0.282 nan 8.230 nan 0.000 0.455 18 D N 1.238 121.621 120.400 -0.028 0.000 2.426 18 D HA -0.081 4.552 4.640 -0.012 0.000 0.261 18 D C 0.441 176.835 176.300 0.157 0.000 1.245 18 D CA 0.657 54.720 54.000 0.104 0.000 0.917 18 D CB 0.109 40.949 40.800 0.067 0.000 1.123 18 D HN 0.116 nan 8.370 nan 0.000 0.508 19 N N 1.584 120.434 118.700 0.250 0.000 2.800 19 N HA -0.304 4.428 4.740 -0.012 0.000 0.250 19 N C -0.830 174.817 175.510 0.228 0.000 1.078 19 N CA 0.458 53.637 53.050 0.215 0.000 0.804 19 N CB -1.638 36.916 38.487 0.113 0.000 1.135 19 N HN 0.500 nan 8.380 nan 0.000 0.565 20 Y N 1.801 122.224 120.300 0.205 0.000 2.632 20 Y HA 0.097 4.641 4.550 -0.011 0.000 0.329 20 Y C 0.956 177.038 175.900 0.305 0.000 1.174 20 Y CA 0.205 58.407 58.100 0.171 0.000 1.469 20 Y CB 0.421 38.910 38.460 0.048 0.000 1.242 20 Y HN 0.062 nan 8.280 nan 0.000 0.540 21 R N 3.752 124.060 120.500 -0.320 0.000 3.758 21 R HA -0.208 4.125 4.340 -0.012 0.000 0.299 21 R C 0.981 177.283 176.300 0.004 0.000 1.182 21 R CA 1.007 57.039 56.100 -0.113 0.000 0.809 21 R CB -2.303 28.051 30.300 0.090 0.000 1.249 21 R HN 1.496 nan 8.270 nan 0.000 0.497 22 G N -1.820 106.969 108.800 -0.018 0.000 2.159 22 G HA2 -0.371 3.582 3.960 -0.012 0.000 0.256 22 G HA3 -0.371 3.582 3.960 -0.012 0.000 0.256 22 G C -0.242 174.556 174.900 -0.170 0.000 0.977 22 G CA 0.417 45.446 45.100 -0.118 0.000 0.652 22 G HN 0.376 nan 8.290 nan 0.000 0.531 23 Y N 2.283 122.647 120.300 0.106 0.000 2.385 23 Y HA 0.531 5.074 4.550 -0.012 0.000 0.341 23 Y C 1.231 177.252 175.900 0.202 0.000 0.965 23 Y CA -0.264 57.872 58.100 0.060 0.000 1.180 23 Y CB 1.221 39.559 38.460 -0.203 0.000 1.139 23 Y HN 0.373 nan 8.280 nan 0.000 0.502 24 S N 2.204 118.055 115.700 0.251 0.000 2.569 24 S HA -0.044 4.419 4.470 -0.012 0.000 0.274 24 S C 1.134 175.937 174.600 0.338 0.000 1.353 24 S CA -0.679 57.668 58.200 0.246 0.000 1.023 24 S CB 0.722 64.025 63.200 0.172 0.000 0.876 24 S HN 0.752 nan 8.310 nan 0.000 0.540 25 L N 2.683 124.088 121.223 0.303 0.000 2.079 25 L HA 0.074 4.407 4.340 -0.012 0.000 0.210 25 L C 2.530 179.566 176.870 0.277 0.000 1.081 25 L CA 2.389 57.417 54.840 0.314 0.000 0.752 25 L CB -1.557 40.607 42.059 0.175 0.000 0.896 25 L HN 1.027 nan 8.230 nan 0.000 0.433 26 G N -0.834 108.111 108.800 0.242 0.000 2.469 26 G HA2 -0.343 3.610 3.960 -0.012 0.000 0.220 26 G HA3 -0.343 3.610 3.960 -0.012 0.000 0.220 26 G C 1.508 176.544 174.900 0.226 0.000 1.136 26 G CA 0.966 46.232 45.100 0.277 0.000 0.759 26 G HN 0.478 nan 8.290 nan 0.000 0.562 27 N N 0.238 119.041 118.700 0.172 0.000 2.084 27 N HA -0.123 4.610 4.740 -0.012 0.000 0.190 27 N C 2.022 177.427 175.510 -0.176 0.000 1.030 27 N CA 1.380 54.470 53.050 0.067 0.000 0.849 27 N CB -0.331 38.109 38.487 -0.077 0.000 1.012 27 N HN 0.599 nan 8.380 nan 0.000 0.423 28 W N 1.206 122.442 121.300 -0.107 0.000 2.388 28 W HA -0.041 4.611 4.660 -0.012 0.000 0.294 28 W C 2.365 178.749 176.519 -0.225 0.000 1.212 28 W CA 0.125 57.319 57.345 -0.252 0.000 1.271 28 W CB -0.690 28.628 29.460 -0.238 0.000 1.126 28 W HN -0.181 nan 8.180 nan 0.000 0.535 29 V N -0.563 119.393 119.914 0.070 0.000 2.379 29 V HA -0.306 3.807 4.120 -0.012 0.000 0.245 29 V C 2.175 178.113 176.094 -0.261 0.000 1.044 29 V CA 1.673 63.973 62.300 0.000 0.000 1.036 29 V CB -1.139 30.741 31.823 0.095 0.000 0.664 29 V HN 0.419 nan 8.190 nan 0.000 0.453 30 c N 0.549 118.847 118.600 -0.503 0.000 2.413 30 c HA -0.132 4.431 4.570 -0.012 0.000 0.276 30 c C 3.092 176.869 174.090 -0.523 0.000 1.248 30 c CA 0.999 56.722 56.329 -1.011 0.000 1.742 30 c CB -1.184 40.992 42.510 -0.556 0.000 2.017 30 c HN 0.578 nan 8.230 nan 0.000 0.481 31 A N 0.394 123.084 122.820 -0.216 0.000 1.877 31 A HA 0.087 4.400 4.320 -0.012 0.000 0.216 31 A C 2.499 179.957 177.584 -0.210 0.000 1.186 31 A CA 2.337 54.289 52.037 -0.142 0.000 0.620 31 A CB -1.255 17.559 19.000 -0.310 0.000 0.822 31 A HN 0.876 nan 8.150 nan 0.000 0.443 32 A N -0.084 122.613 122.820 -0.206 0.000 1.933 32 A HA -0.164 4.148 4.320 -0.012 0.000 0.218 32 A C 2.058 179.455 177.584 -0.312 0.000 1.175 32 A CA 2.428 54.394 52.037 -0.118 0.000 0.628 32 A CB -0.432 18.603 19.000 0.059 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.559 119.442 120.400 -0.664 0.000 2.009 33 K HA -0.126 4.187 4.320 -0.012 0.000 0.210 33 K C 1.278 177.324 176.600 -0.924 0.000 1.049 33 K CA 1.991 57.455 56.287 -1.372 0.000 0.929 33 K CB -0.622 30.828 32.500 -1.749 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.440 34 F N 1.063 120.789 119.950 -0.373 0.000 2.615 34 F HA 0.135 4.657 4.527 -0.010 0.000 0.297 34 F C 2.069 177.795 175.800 -0.123 0.000 1.124 34 F CA 0.530 58.405 58.000 -0.208 0.000 1.451 34 F CB -0.045 38.863 39.000 -0.153 0.000 1.103 34 F HN 0.089 nan 8.300 nan 0.000 0.569 35 E N -0.291 119.916 120.200 0.013 0.000 2.086 35 E HA -0.044 4.299 4.350 -0.012 0.000 0.190 35 E C 1.929 178.541 176.600 0.019 0.000 0.975 35 E CA 1.578 58.011 56.400 0.055 0.000 0.813 35 E CB -0.209 29.537 29.700 0.076 0.000 0.768 35 E HN 0.396 nan 8.360 nan 0.000 0.457 36 S N -0.724 114.949 115.700 -0.045 0.000 2.787 36 S HA 0.094 4.557 4.470 -0.012 0.000 0.255 36 S C 0.468 175.023 174.600 -0.074 0.000 1.051 36 S CA 0.193 58.380 58.200 -0.022 0.000 1.124 36 S CB 0.266 63.482 63.200 0.028 0.000 1.104 36 S HN 0.079 nan 8.310 nan 0.000 0.623 37 N N 1.144 119.702 118.700 -0.238 0.000 2.754 37 N HA -0.220 4.512 4.740 -0.012 0.000 0.248 37 N C -0.413 174.960 175.510 -0.228 0.000 1.093 37 N CA 0.886 53.716 53.050 -0.366 0.000 0.699 37 N CB -2.447 35.945 38.487 -0.159 0.000 1.016 37 N HN 0.560 nan 8.380 nan 0.000 0.552 38 F N -3.793 116.136 119.950 -0.035 0.000 2.953 38 F HA -0.268 4.251 4.527 -0.013 0.000 0.292 38 F C 0.773 176.638 175.800 0.109 0.000 0.747 38 F CA 0.793 58.808 58.000 0.025 0.000 1.222 38 F CB -2.164 36.874 39.000 0.064 0.000 1.457 38 F HN 0.462 nan 8.300 nan 0.000 0.383 39 N N 0.800 119.630 118.700 0.217 0.000 2.437 39 N HA 0.320 5.053 4.740 -0.012 0.000 0.259 39 N C 1.143 176.747 175.510 0.157 0.000 0.983 39 N CA 0.532 53.687 53.050 0.174 0.000 0.937 39 N CB 1.223 39.773 38.487 0.106 0.000 1.122 39 N HN 0.189 nan 8.380 nan 0.000 0.499 40 T N 0.785 115.451 114.554 0.187 0.000 2.929 40 T HA -0.137 4.206 4.350 -0.012 0.000 0.271 40 T C 0.980 175.755 174.700 0.125 0.000 1.085 40 T CA 1.214 63.411 62.100 0.161 0.000 1.125 40 T CB -0.111 68.870 68.868 0.189 0.000 0.874 40 T HN 0.584 nan 8.240 nan 0.000 0.494 41 Q N 0.868 120.732 119.800 0.107 0.000 2.365 41 Q HA 0.449 4.782 4.340 -0.012 0.000 0.203 41 Q C 0.743 176.792 176.000 0.082 0.000 0.929 41 Q CA -0.203 55.656 55.803 0.093 0.000 0.948 41 Q CB 0.114 28.896 28.738 0.073 0.000 1.043 41 Q HN 0.705 nan 8.270 nan 0.000 0.505 42 A N 1.705 124.572 122.820 0.078 0.000 2.477 42 A HA 0.321 4.634 4.320 -0.012 0.000 0.246 42 A C 0.366 177.963 177.584 0.021 0.000 1.078 42 A CA 0.186 52.252 52.037 0.047 0.000 0.770 42 A CB 0.209 19.236 19.000 0.044 0.000 1.011 42 A HN 0.220 nan 8.150 nan 0.000 0.494 43 T N 0.264 114.799 114.554 -0.032 0.000 2.916 43 T HA 0.695 5.038 4.350 -0.012 0.000 0.305 43 T C -1.042 173.584 174.700 -0.123 0.000 1.119 43 T CA -1.075 60.937 62.100 -0.147 0.000 1.008 43 T CB 1.599 70.346 68.868 -0.202 0.000 1.129 43 T HN 0.557 nan 8.240 nan 0.000 0.480 44 N N 1.140 119.741 118.700 -0.165 0.000 2.425 44 N HA 0.328 5.061 4.740 -0.012 0.000 0.289 44 N C -1.180 174.261 175.510 -0.114 0.000 1.074 44 N CA -0.659 52.333 53.050 -0.097 0.000 0.905 44 N CB 3.205 41.666 38.487 -0.043 0.000 1.586 44 N HN 0.577 nan 8.380 nan 0.000 0.490 45 R N 1.335 121.785 120.500 -0.083 0.000 2.459 45 R HA 0.356 4.688 4.340 -0.012 0.000 0.281 45 R C -0.344 175.936 176.300 -0.033 0.000 1.050 45 R CA -0.379 55.682 56.100 -0.065 0.000 1.055 45 R CB 0.708 30.980 30.300 -0.046 0.000 1.045 45 R HN 0.499 nan 8.270 nan 0.000 0.495 46 N N -0.135 118.552 118.700 -0.021 0.000 2.459 46 N HA 0.089 4.822 4.740 -0.012 0.000 0.288 46 N C 0.794 176.301 175.510 -0.005 0.000 1.186 46 N CA -0.216 52.831 53.050 -0.005 0.000 0.917 46 N CB 1.719 40.211 38.487 0.008 0.000 1.219 46 N HN 0.623 nan 8.380 nan 0.000 0.525 47 T N -2.467 112.087 114.554 0.000 0.000 2.833 47 T HA -0.191 4.152 4.350 -0.012 0.000 0.269 47 T C 0.902 175.599 174.700 -0.005 0.000 1.054 47 T CA 1.301 63.400 62.100 -0.002 0.000 1.135 47 T CB -0.310 68.559 68.868 0.002 0.000 0.869 47 T HN 0.606 nan 8.240 nan 0.000 0.466 48 D N 1.282 121.679 120.400 -0.004 0.000 2.378 48 D HA 0.189 4.822 4.640 -0.012 0.000 0.227 48 D C 1.680 177.966 176.300 -0.024 0.000 1.012 48 D CA 0.715 54.707 54.000 -0.014 0.000 0.905 48 D CB -0.857 39.934 40.800 -0.015 0.000 0.895 48 D HN 0.668 nan 8.370 nan 0.000 0.532 49 G N -0.126 108.664 108.800 -0.017 0.000 2.213 49 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.236 49 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.236 49 G C 0.470 175.362 174.900 -0.014 0.000 0.991 49 G CA 0.389 45.478 45.100 -0.018 0.000 0.629 49 G HN 0.826 nan 8.290 nan 0.000 0.517 50 S N -0.293 115.398 115.700 -0.014 0.000 2.624 50 S HA 0.748 5.211 4.470 -0.012 0.000 0.263 50 S C 0.005 174.609 174.600 0.006 0.000 1.287 50 S CA 0.720 58.922 58.200 0.004 0.000 0.990 50 S CB 1.985 65.182 63.200 -0.004 0.000 0.950 50 S HN 0.733 nan 8.310 nan 0.000 0.561 51 T N 1.252 115.823 114.554 0.028 0.000 2.900 51 T HA 0.473 4.815 4.350 -0.012 0.000 0.295 51 T C -1.643 172.969 174.700 -0.146 0.000 1.044 51 T CA -0.743 61.278 62.100 -0.132 0.000 0.995 51 T CB 1.421 70.104 68.868 -0.309 0.000 1.072 51 T HN 0.625 nan 8.240 nan 0.000 0.473 52 D N 1.580 121.851 120.400 -0.216 0.000 2.198 52 D HA 0.406 5.039 4.640 -0.012 0.000 0.245 52 D C -0.918 175.256 176.300 -0.209 0.000 1.079 52 D CA -0.029 53.937 54.000 -0.057 0.000 0.854 52 D CB 1.114 41.925 40.800 0.019 0.000 1.148 52 D HN 0.419 nan 8.370 nan 0.000 0.456 53 Y N 0.313 120.674 120.300 0.101 0.000 2.409 53 Y HA 0.504 5.046 4.550 -0.014 0.000 0.343 53 Y C 1.165 177.118 175.900 0.089 0.000 0.973 53 Y CA -0.381 57.770 58.100 0.086 0.000 1.064 53 Y CB 2.135 40.642 38.460 0.079 0.000 1.207 53 Y HN 0.646 nan 8.280 nan 0.000 0.452 54 G N 1.898 110.836 108.800 0.230 0.000 2.741 54 G HA2 -0.313 3.639 3.960 -0.012 0.000 0.222 54 G HA3 -0.313 3.639 3.960 -0.012 0.000 0.222 54 G C 0.679 175.650 174.900 0.119 0.000 1.364 54 G CA -0.032 45.164 45.100 0.161 0.000 0.866 54 G HN 0.906 nan 8.290 nan 0.000 0.555 55 I N -0.395 120.228 120.570 0.088 0.000 2.315 55 I HA -0.083 4.079 4.170 -0.012 0.000 0.251 55 I C 2.041 178.177 176.117 0.031 0.000 1.125 55 I CA 1.930 63.262 61.300 0.054 0.000 1.392 55 I CB -0.125 37.872 38.000 -0.004 0.000 1.065 55 I HN 0.392 nan 8.210 nan 0.000 0.424 56 L N 0.374 121.634 121.223 0.062 0.000 2.857 56 L HA 0.192 4.524 4.340 -0.012 0.000 0.249 56 L C 0.089 177.154 176.870 0.324 0.000 1.172 56 L CA -0.184 54.712 54.840 0.094 0.000 0.980 56 L CB 0.175 42.258 42.059 0.039 0.000 1.299 56 L HN 0.191 nan 8.230 nan 0.000 0.535 57 Q N 1.150 121.091 119.800 0.234 0.000 2.443 57 Q HA -0.185 4.147 4.340 -0.012 0.000 0.337 57 Q C -0.150 176.013 176.000 0.271 0.000 1.401 57 Q CA 0.965 56.907 55.803 0.232 0.000 0.943 57 Q CB -1.658 27.201 28.738 0.202 0.000 1.177 57 Q HN 0.503 nan 8.270 nan 0.000 0.394 58 I N 1.091 121.830 120.570 0.283 0.000 2.556 58 I HA 0.039 4.201 4.170 -0.012 0.000 0.284 58 I C 1.333 177.645 176.117 0.326 0.000 1.114 58 I CA 0.070 61.520 61.300 0.250 0.000 1.418 58 I CB 0.477 38.603 38.000 0.210 0.000 1.394 58 I HN 0.170 nan 8.210 nan 0.000 0.552 59 N N 3.971 122.881 118.700 0.349 0.000 2.514 59 N HA 0.002 4.735 4.740 -0.012 0.000 0.277 59 N C 1.023 176.756 175.510 0.371 0.000 1.126 59 N CA -0.077 53.187 53.050 0.356 0.000 0.978 59 N CB 1.267 39.946 38.487 0.321 0.000 1.106 59 N HN 0.714 nan 8.380 nan 0.000 0.461 60 S N 3.391 119.260 115.700 0.283 0.000 2.481 60 S HA -0.094 4.369 4.470 -0.012 0.000 0.231 60 S C 1.743 176.339 174.600 -0.006 0.000 0.996 60 S CA 0.345 58.654 58.200 0.181 0.000 0.942 60 S CB -0.011 63.338 63.200 0.249 0.000 0.768 60 S HN 0.710 nan 8.310 nan 0.000 0.520 61 R N -0.295 120.147 120.500 -0.097 0.000 2.115 61 R HA -0.011 4.322 4.340 -0.012 0.000 0.230 61 R C 1.156 176.991 176.300 -0.775 0.000 1.111 61 R CA 1.755 57.588 56.100 -0.445 0.000 0.976 61 R CB -0.112 29.855 30.300 -0.555 0.000 0.870 61 R HN 0.634 nan 8.270 nan 0.000 0.445 62 W N -2.809 118.319 121.300 -0.286 0.000 3.097 62 W HA 0.241 4.893 4.660 -0.013 0.000 0.245 62 W C 1.124 177.170 176.519 -0.788 0.000 1.120 62 W CA -0.772 56.168 57.345 -0.674 0.000 1.468 62 W CB -0.144 28.608 29.460 -1.181 0.000 0.851 62 W HN -0.003 nan 8.180 nan 0.000 0.692 63 W N 0.242 121.669 121.300 0.212 0.000 2.762 63 W HA 0.257 4.910 4.660 -0.012 0.000 0.265 63 W C 0.862 177.415 176.519 0.058 0.000 1.263 63 W CA 0.141 57.561 57.345 0.124 0.000 1.411 63 W CB -0.257 29.268 29.460 0.109 0.000 1.065 63 W HN -0.289 nan 8.180 nan 0.000 0.609 64 c N -0.890 117.821 118.600 0.185 0.000 3.236 64 c HA 0.672 5.235 4.570 -0.012 0.000 0.312 64 c C -0.674 173.413 174.090 -0.005 0.000 1.374 64 c CA -1.401 54.970 56.329 0.069 0.000 1.455 64 c CB 1.002 43.524 42.510 0.020 0.000 1.834 64 c HN 0.161 nan 8.230 nan 0.000 0.460 65 N N 0.677 119.351 118.700 -0.044 0.000 2.419 65 N HA 0.525 5.258 4.740 -0.012 0.000 0.277 65 N C -0.057 175.403 175.510 -0.084 0.000 1.006 65 N CA -0.087 52.931 53.050 -0.054 0.000 0.923 65 N CB 1.108 39.569 38.487 -0.042 0.000 1.140 65 N HN 0.859 nan 8.380 nan 0.000 0.488 66 D N 2.780 123.148 120.400 -0.053 0.000 2.503 66 D HA 0.170 4.803 4.640 -0.012 0.000 0.218 66 D C 0.608 176.906 176.300 -0.003 0.000 1.183 66 D CA 0.214 54.193 54.000 -0.036 0.000 0.827 66 D CB -0.328 40.498 40.800 0.042 0.000 1.034 66 D HN 0.578 nan 8.370 nan 0.000 0.510 67 A N 1.447 124.257 122.820 -0.016 0.000 2.910 67 A HA -0.310 4.003 4.320 -0.012 0.000 0.267 67 A C 1.300 178.881 177.584 -0.005 0.000 1.310 67 A CA 1.904 53.933 52.037 -0.014 0.000 0.934 67 A CB -2.339 16.654 19.000 -0.012 0.000 1.057 67 A HN 0.639 nan 8.150 nan 0.000 0.742 68 R N -1.776 118.727 120.500 0.005 0.000 2.592 68 R HA 0.356 4.688 4.340 -0.012 0.000 0.439 68 R C -0.499 175.800 176.300 -0.001 0.000 0.995 68 R CA 0.532 56.636 56.100 0.007 0.000 1.141 68 R CB -0.219 30.096 30.300 0.025 0.000 1.495 68 R HN 0.258 nan 8.270 nan 0.000 0.579 69 T N 2.626 117.168 114.554 -0.020 0.000 3.150 69 T HA 0.338 4.680 4.350 -0.012 0.000 0.383 69 T C -2.655 171.997 174.700 -0.080 0.000 1.313 69 T CA -1.439 60.633 62.100 -0.045 0.000 1.235 69 T CB 1.620 70.461 68.868 -0.045 0.000 1.088 69 T HN 0.009 nan 8.240 nan 0.000 0.556 70 P HA 0.248 nan 4.420 nan 0.000 0.261 70 P C 1.179 178.405 177.300 -0.123 0.000 1.183 70 P CA 1.206 64.256 63.100 -0.083 0.000 0.761 70 P CB 0.362 32.025 31.700 -0.062 0.000 0.785 71 G N 2.036 110.755 108.800 -0.135 0.000 2.258 71 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.233 71 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.233 71 G C 0.644 175.386 174.900 -0.265 0.000 1.006 71 G CA 0.137 45.126 45.100 -0.185 0.000 0.620 71 G HN 0.783 nan 8.290 nan 0.000 0.511 72 S N 0.112 115.659 115.700 -0.254 0.000 2.558 72 S HA 0.207 4.670 4.470 -0.012 0.000 0.297 72 S C 1.595 176.041 174.600 -0.257 0.000 1.283 72 S CA 1.064 59.090 58.200 -0.291 0.000 1.044 72 S CB 0.537 63.631 63.200 -0.176 0.000 0.789 72 S HN 0.444 nan 8.310 nan 0.000 0.500 73 R N 1.875 122.206 120.500 -0.282 0.000 2.344 73 R HA 0.102 4.435 4.340 -0.012 0.000 0.209 73 R C 0.372 176.612 176.300 -0.100 0.000 0.886 73 R CA 0.272 56.269 56.100 -0.171 0.000 1.040 73 R CB -0.430 29.793 30.300 -0.128 0.000 1.114 73 R HN 0.868 nan 8.270 nan 0.000 0.547 74 N N 1.569 120.217 118.700 -0.087 0.000 2.705 74 N HA -0.187 4.546 4.740 -0.012 0.000 0.255 74 N C 0.463 175.984 175.510 0.018 0.000 1.008 74 N CA 0.198 53.237 53.050 -0.018 0.000 0.742 74 N CB -1.246 37.231 38.487 -0.016 0.000 0.906 74 N HN 0.270 nan 8.380 nan 0.000 0.541 75 L N -1.551 119.673 121.223 0.001 0.000 2.265 75 L HA -0.151 4.181 4.340 -0.012 0.000 0.215 75 L C 1.930 178.926 176.870 0.211 0.000 1.117 75 L CA 1.106 55.982 54.840 0.060 0.000 0.782 75 L CB -0.168 41.818 42.059 -0.122 0.000 0.914 75 L HN 0.480 nan 8.230 nan 0.000 0.441 76 c N -0.551 118.208 118.600 0.266 0.000 2.697 76 c HA 0.133 4.696 4.570 -0.012 0.000 0.267 76 c C 1.086 175.244 174.090 0.113 0.000 1.278 76 c CA -0.641 55.819 56.329 0.218 0.000 1.708 76 c CB -1.335 41.319 42.510 0.240 0.000 1.860 76 c HN 0.566 nan 8.230 nan 0.000 0.589 77 N N 1.808 120.559 118.700 0.085 0.000 2.696 77 N HA -0.176 4.556 4.740 -0.012 0.000 0.256 77 N C -0.741 174.787 175.510 0.029 0.000 1.031 77 N CA 1.391 54.468 53.050 0.044 0.000 0.730 77 N CB -1.016 37.494 38.487 0.038 0.000 0.894 77 N HN 0.756 nan 8.380 nan 0.000 0.544 78 I N -3.640 116.944 120.570 0.024 0.000 2.841 78 I HA 0.594 4.757 4.170 -0.012 0.000 0.298 78 I C -2.852 173.248 176.117 -0.028 0.000 1.304 78 I CA -2.059 59.242 61.300 0.001 0.000 1.019 78 I CB 2.787 40.790 38.000 0.005 0.000 1.282 78 I HN -0.246 nan 8.210 nan 0.000 0.432 79 P HA 0.166 nan 4.420 nan 0.000 0.275 79 P C 0.529 177.737 177.300 -0.153 0.000 1.227 79 P CA -0.212 62.836 63.100 -0.087 0.000 0.781 79 P CB 1.492 33.151 31.700 -0.068 0.000 0.906 80 c N 1.584 120.013 118.600 -0.286 0.000 2.403 80 c HA -0.139 4.424 4.570 -0.012 0.000 0.282 80 c C 2.943 176.743 174.090 -0.482 0.000 1.297 80 c CA 1.823 57.805 56.329 -0.579 0.000 1.785 80 c CB -1.977 39.725 42.510 -1.347 0.000 1.963 80 c HN 0.703 nan 8.230 nan 0.000 0.507 81 S N 1.963 117.494 115.700 -0.282 0.000 2.419 81 S HA -0.111 4.351 4.470 -0.012 0.000 0.233 81 S C 1.953 176.521 174.600 -0.054 0.000 1.016 81 S CA 1.275 59.409 58.200 -0.110 0.000 0.974 81 S CB -0.541 62.628 63.200 -0.052 0.000 0.786 81 S HN 0.672 nan 8.310 nan 0.000 0.492 82 A N 2.015 124.795 122.820 -0.066 0.000 2.024 82 A HA 0.131 4.444 4.320 -0.012 0.000 0.220 82 A C 2.162 179.738 177.584 -0.013 0.000 1.164 82 A CA 1.228 53.246 52.037 -0.031 0.000 0.643 82 A CB -0.797 18.183 19.000 -0.033 0.000 0.806 82 A HN 0.586 nan 8.150 nan 0.000 0.451 83 L N -0.787 120.426 121.223 -0.016 0.000 2.552 83 L HA 0.021 4.354 4.340 -0.012 0.000 0.227 83 L C 1.554 178.470 176.870 0.077 0.000 1.146 83 L CA 0.275 55.135 54.840 0.034 0.000 0.858 83 L CB -0.305 41.795 42.059 0.068 0.000 0.969 83 L HN 0.358 nan 8.230 nan 0.000 0.451 84 L N -1.420 119.850 121.223 0.078 0.000 2.607 84 L HA 0.112 4.445 4.340 -0.012 0.000 0.228 84 L C 1.404 178.322 176.870 0.079 0.000 1.123 84 L CA -0.185 54.717 54.840 0.102 0.000 0.890 84 L CB 0.048 42.180 42.059 0.122 0.000 1.103 84 L HN 0.099 nan 8.230 nan 0.000 0.468 85 S N 0.058 115.792 115.700 0.057 0.000 2.576 85 S HA -0.015 4.448 4.470 -0.012 0.000 0.272 85 S C 1.532 176.179 174.600 0.079 0.000 1.352 85 S CA 0.181 58.412 58.200 0.051 0.000 1.021 85 S CB 1.065 64.284 63.200 0.031 0.000 0.887 85 S HN 0.394 nan 8.310 nan 0.000 0.542 86 S N 1.583 117.325 115.700 0.070 0.000 2.453 86 S HA -0.021 4.442 4.470 -0.012 0.000 0.231 86 S C 0.456 175.144 174.600 0.147 0.000 1.005 86 S CA 0.333 58.588 58.200 0.093 0.000 0.949 86 S CB -0.330 62.876 63.200 0.010 0.000 0.774 86 S HN 0.795 nan 8.310 nan 0.000 0.510 87 D N 2.273 122.728 120.400 0.091 0.000 2.336 87 D HA 0.143 4.775 4.640 -0.012 0.000 0.249 87 D C 1.078 177.394 176.300 0.027 0.000 1.213 87 D CA -0.648 53.401 54.000 0.081 0.000 0.870 87 D CB 0.580 41.408 40.800 0.047 0.000 1.076 87 D HN 0.467 nan 8.370 nan 0.000 0.483 88 I N 1.008 121.566 120.570 -0.019 0.000 3.444 88 I HA -0.061 4.102 4.170 -0.012 0.000 0.287 88 I C 1.168 177.084 176.117 -0.334 0.000 1.302 88 I CA -0.041 61.151 61.300 -0.180 0.000 1.368 88 I CB -0.314 37.505 38.000 -0.302 0.000 1.048 88 I HN 0.101 nan 8.210 nan 0.000 0.487 89 T N 2.012 116.362 114.554 -0.339 0.000 2.624 89 T HA -0.265 4.078 4.350 -0.012 0.000 0.268 89 T C 2.164 176.743 174.700 -0.202 0.000 1.041 89 T CA 2.198 64.098 62.100 -0.334 0.000 1.159 89 T CB -0.379 68.432 68.868 -0.096 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.434 90 A N 1.175 123.924 122.820 -0.119 0.000 1.877 90 A HA -0.110 4.203 4.320 -0.012 0.000 0.216 90 A C 2.661 180.191 177.584 -0.090 0.000 1.186 90 A CA 2.087 54.077 52.037 -0.078 0.000 0.620 90 A CB -0.998 17.977 19.000 -0.040 0.000 0.822 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.609 115.029 115.700 -0.102 0.000 2.368 91 S HA -0.131 4.332 4.470 -0.012 0.000 0.225 91 S C 1.902 176.408 174.600 -0.156 0.000 1.030 91 S CA 1.453 59.599 58.200 -0.089 0.000 0.999 91 S CB -0.419 62.732 63.200 -0.081 0.000 0.844 91 S HN 0.344 nan 8.310 nan 0.000 0.459 92 V N 2.513 122.272 119.914 -0.259 0.000 2.358 92 V HA -0.193 3.920 4.120 -0.012 0.000 0.246 92 V C 1.784 177.694 176.094 -0.308 0.000 1.047 92 V CA 1.715 63.804 62.300 -0.352 0.000 1.035 92 V CB -0.886 30.664 31.823 -0.456 0.000 0.658 92 V HN 0.523 nan 8.190 nan 0.000 0.452 93 N N -1.071 117.497 118.700 -0.219 0.000 2.309 93 N HA -0.190 4.542 4.740 -0.012 0.000 0.182 93 N C 1.841 177.274 175.510 -0.128 0.000 1.018 93 N CA 1.349 54.298 53.050 -0.167 0.000 0.876 93 N CB -0.233 38.197 38.487 -0.096 0.000 0.972 93 N HN 0.506 nan 8.380 nan 0.000 0.434 94 c N 0.681 119.221 118.600 -0.100 0.000 2.475 94 c HA 0.214 4.777 4.570 -0.012 0.000 0.279 94 c C 2.860 176.865 174.090 -0.142 0.000 1.322 94 c CA 0.595 56.883 56.329 -0.068 0.000 1.734 94 c CB -1.046 41.458 42.510 -0.009 0.000 2.005 94 c HN 0.461 nan 8.230 nan 0.000 0.495 95 A N 0.544 123.304 122.820 -0.100 0.000 1.933 95 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 95 A C 2.188 179.766 177.584 -0.009 0.000 1.175 95 A CA 1.782 53.849 52.037 0.050 0.000 0.628 95 A CB -0.567 18.426 19.000 -0.012 0.000 0.814 95 A HN 0.757 nan 8.150 nan 0.000 0.444 96 K N -0.107 120.152 120.400 -0.235 0.000 2.097 96 K HA -0.132 4.181 4.320 -0.012 0.000 0.206 96 K C 1.963 178.562 176.600 -0.001 0.000 1.049 96 K CA 1.552 57.655 56.287 -0.307 0.000 0.933 96 K CB -0.136 32.005 32.500 -0.600 0.000 0.717 96 K HN 0.463 nan 8.250 nan 0.000 0.442 97 K N 0.576 120.947 120.400 -0.049 0.000 2.103 97 K HA -0.032 4.280 4.320 -0.012 0.000 0.204 97 K C 2.136 178.675 176.600 -0.102 0.000 1.052 97 K CA 0.979 57.272 56.287 0.009 0.000 0.945 97 K CB -0.078 32.463 32.500 0.068 0.000 0.722 97 K HN 0.124 nan 8.250 nan 0.000 0.443 98 I N 0.726 121.052 120.570 -0.407 0.000 2.202 98 I HA -0.232 3.931 4.170 -0.012 0.000 0.242 98 I C 2.383 178.381 176.117 -0.198 0.000 1.091 98 I CA 0.903 61.795 61.300 -0.680 0.000 1.368 98 I CB -0.280 37.096 38.000 -1.040 0.000 1.058 98 I HN -0.061 nan 8.210 nan 0.000 0.410 99 V N 0.028 119.983 119.914 0.068 0.000 2.759 99 V HA -0.194 3.919 4.120 -0.012 0.000 0.256 99 V C 2.201 178.400 176.094 0.174 0.000 1.080 99 V CA 1.985 64.394 62.300 0.181 0.000 1.101 99 V CB -0.072 31.987 31.823 0.393 0.000 0.698 99 V HN 0.368 nan 8.190 nan 0.000 0.477 100 S N -0.663 115.143 115.700 0.177 0.000 2.528 100 S HA -0.064 4.399 4.470 -0.012 0.000 0.219 100 S C 1.457 176.117 174.600 0.101 0.000 0.985 100 S CA 0.727 59.019 58.200 0.153 0.000 0.914 100 S CB -0.161 63.148 63.200 0.180 0.000 0.776 100 S HN 0.728 nan 8.310 nan 0.000 0.526 101 D N 1.024 121.475 120.400 0.085 0.000 2.354 101 D HA -0.005 4.628 4.640 -0.012 0.000 0.216 101 D C 1.465 177.793 176.300 0.046 0.000 0.970 101 D CA 1.324 55.378 54.000 0.089 0.000 0.905 101 D CB -0.197 40.683 40.800 0.134 0.000 0.903 101 D HN 0.475 nan 8.370 nan 0.000 0.508 102 G N -0.559 108.267 108.800 0.042 0.000 2.428 102 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.199 102 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.199 102 G C 1.033 175.951 174.900 0.030 0.000 1.005 102 G CA 0.125 45.243 45.100 0.030 0.000 0.671 102 G HN 0.299 nan 8.290 nan 0.000 0.485 103 N N 1.168 119.878 118.700 0.017 0.000 2.236 103 N HA 0.461 5.193 4.740 -0.012 0.000 0.196 103 N C 1.426 176.962 175.510 0.044 0.000 1.114 103 N CA 1.684 54.749 53.050 0.025 0.000 0.859 103 N CB 0.717 39.200 38.487 -0.006 0.000 0.982 103 N HN 1.329 nan 8.380 nan 0.000 0.493 104 G N 1.287 110.116 108.800 0.049 0.000 2.564 104 G HA2 -0.366 3.587 3.960 -0.012 0.000 0.273 104 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.273 104 G C 0.731 175.526 174.900 -0.176 0.000 1.242 104 G CA 0.240 45.363 45.100 0.038 0.000 0.951 104 G HN 0.201 nan 8.290 nan 0.000 0.564 105 M N 1.407 120.643 119.600 -0.607 0.000 2.659 105 M HA 0.024 4.497 4.480 -0.012 0.000 0.243 105 M C 1.945 178.180 176.300 -0.110 0.000 1.111 105 M CA 0.506 55.358 55.300 -0.747 0.000 1.070 105 M CB -0.359 30.889 32.600 -2.254 0.000 1.525 105 M HN 0.468 nan 8.290 nan 0.000 0.517 106 N N 0.976 119.742 118.700 0.110 0.000 2.520 106 N HA -0.052 4.681 4.740 -0.012 0.000 0.185 106 N C 1.577 177.169 175.510 0.137 0.000 1.068 106 N CA 0.896 54.133 53.050 0.311 0.000 0.911 106 N CB 0.015 38.645 38.487 0.239 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N 0.032 122.836 122.820 -0.026 0.000 2.067 107 A HA -0.091 4.222 4.320 -0.012 0.000 0.219 107 A C 0.626 178.026 177.584 -0.306 0.000 1.158 107 A CA 0.477 52.358 52.037 -0.259 0.000 0.661 107 A CB -0.148 18.505 19.000 -0.579 0.000 0.801 107 A HN 0.272 nan 8.150 nan 0.000 0.452 108 W N -0.218 121.087 121.300 0.008 0.000 2.283 108 W HA 0.354 5.007 4.660 -0.012 0.000 0.317 108 W C 1.067 177.657 176.519 0.119 0.000 1.042 108 W CA -0.808 56.566 57.345 0.048 0.000 1.348 108 W CB 1.248 30.714 29.460 0.010 0.000 1.216 108 W HN 0.027 nan 8.180 nan 0.000 0.404 109 V N 4.887 124.937 119.914 0.226 0.000 2.392 109 V HA -0.306 3.806 4.120 -0.012 0.000 0.249 109 V C 1.973 178.151 176.094 0.140 0.000 1.059 109 V CA 3.032 65.423 62.300 0.152 0.000 1.051 109 V CB -0.304 31.573 31.823 0.090 0.000 0.658 109 V HN 0.600 nan 8.190 nan 0.000 0.455 110 A N -1.293 121.634 122.820 0.178 0.000 1.969 110 A HA -0.227 4.086 4.320 -0.012 0.000 0.218 110 A C 1.912 179.562 177.584 0.110 0.000 1.169 110 A CA 1.692 53.797 52.037 0.114 0.000 0.635 110 A CB -0.969 18.130 19.000 0.164 0.000 0.810 110 A HN 0.869 nan 8.150 nan 0.000 0.445 111 W N 0.644 121.978 121.300 0.057 0.000 2.379 111 W HA -0.137 4.515 4.660 -0.013 0.000 0.307 111 W C 2.380 178.901 176.519 0.003 0.000 1.200 111 W CA 1.900 59.246 57.345 0.001 0.000 1.297 111 W CB -0.262 29.168 29.460 -0.050 0.000 1.140 111 W HN 0.260 nan 8.180 nan 0.000 0.507 112 R N 0.152 120.665 120.500 0.023 0.000 2.091 112 R HA -0.193 4.140 4.340 -0.012 0.000 0.238 112 R C 1.688 177.834 176.300 -0.256 0.000 1.136 112 R CA 1.903 57.898 56.100 -0.175 0.000 0.959 112 R CB -0.601 29.748 30.300 0.083 0.000 0.856 112 R HN 0.196 nan 8.270 nan 0.000 0.437 113 N N -0.068 118.537 118.700 -0.159 0.000 2.424 113 N HA -0.024 4.709 4.740 -0.012 0.000 0.178 113 N C 0.796 176.165 175.510 -0.236 0.000 1.060 113 N CA 0.824 53.772 53.050 -0.169 0.000 0.901 113 N CB 0.326 38.746 38.487 -0.112 0.000 0.979 113 N HN 0.296 nan 8.380 nan 0.000 0.451 114 R N -1.764 118.562 120.500 -0.292 0.000 2.544 114 R HA 0.338 4.670 4.340 -0.012 0.000 0.303 114 R C 0.746 176.907 176.300 -0.232 0.000 0.939 114 R CA -0.005 55.878 56.100 -0.363 0.000 1.102 114 R CB 0.447 30.306 30.300 -0.736 0.000 1.440 114 R HN 0.098 nan 8.270 nan 0.000 0.532 115 c N 0.478 118.891 118.600 -0.311 0.000 2.553 115 c HA 0.194 4.757 4.570 -0.012 0.000 0.447 115 c C 0.978 174.787 174.090 -0.469 0.000 1.351 115 c CA -0.391 55.777 56.329 -0.269 0.000 2.354 115 c CB 0.161 42.522 42.510 -0.249 0.000 2.905 115 c HN 0.255 nan 8.230 nan 0.000 0.554 116 K N 1.421 121.225 120.400 -0.994 0.000 2.491 116 K HA 0.292 4.605 4.320 -0.012 0.000 0.279 116 K C 1.041 177.424 176.600 -0.363 0.000 1.026 116 K CA 1.276 57.012 56.287 -0.918 0.000 1.070 116 K CB -0.235 31.569 32.500 -1.159 0.000 0.887 116 K HN 0.677 nan 8.250 nan 0.000 0.481 117 G N 2.682 111.376 108.800 -0.177 0.000 2.160 117 G HA2 -0.274 3.678 3.960 -0.012 0.000 0.251 117 G HA3 -0.274 3.678 3.960 -0.012 0.000 0.251 117 G C 0.044 174.916 174.900 -0.046 0.000 1.008 117 G CA 0.670 45.722 45.100 -0.080 0.000 0.724 117 G HN 0.838 nan 8.290 nan 0.000 0.514 118 T N -3.216 111.326 114.554 -0.020 0.000 2.910 118 T HA 0.582 4.925 4.350 -0.012 0.000 0.287 118 T C -0.358 174.388 174.700 0.077 0.000 1.050 118 T CA 0.030 62.148 62.100 0.030 0.000 1.011 118 T CB 2.263 71.169 68.868 0.063 0.000 1.195 118 T HN 0.083 nan 8.240 nan 0.000 0.540 119 D N 1.291 121.738 120.400 0.079 0.000 2.508 119 D HA 0.180 4.813 4.640 -0.012 0.000 0.224 119 D C 1.618 178.005 176.300 0.144 0.000 1.171 119 D CA -0.395 53.654 54.000 0.081 0.000 1.006 119 D CB -0.160 40.660 40.800 0.033 0.000 1.073 119 D HN 0.539 nan 8.370 nan 0.000 0.513 120 V N 1.206 121.255 119.914 0.224 0.000 2.913 120 V HA -0.223 3.890 4.120 -0.012 0.000 0.260 120 V C 1.763 178.053 176.094 0.326 0.000 1.098 120 V CA 1.155 63.690 62.300 0.392 0.000 1.121 120 V CB -0.796 31.242 31.823 0.358 0.000 0.714 120 V HN 0.274 nan 8.190 nan 0.000 0.487 121 Q N 1.591 121.498 119.800 0.179 0.000 2.170 121 Q HA 0.018 4.351 4.340 -0.012 0.000 0.203 121 Q C 2.438 178.487 176.000 0.082 0.000 0.976 121 Q CA 2.035 57.917 55.803 0.130 0.000 0.858 121 Q CB -0.769 28.017 28.738 0.080 0.000 0.907 121 Q HN 0.760 nan 8.270 nan 0.000 0.433 122 A N -0.270 122.546 122.820 -0.007 0.000 2.032 122 A HA -0.198 4.115 4.320 -0.012 0.000 0.221 122 A C 1.423 178.879 177.584 -0.212 0.000 1.165 122 A CA 1.262 53.204 52.037 -0.159 0.000 0.645 122 A CB -0.996 17.826 19.000 -0.296 0.000 0.807 122 A HN 0.599 nan 8.150 nan 0.000 0.453 123 W N -0.286 121.058 121.300 0.072 0.000 2.525 123 W HA 0.059 4.710 4.660 -0.014 0.000 0.259 123 W C 1.440 177.996 176.519 0.060 0.000 1.253 123 W CA 0.817 58.209 57.345 0.078 0.000 1.262 123 W CB -0.097 29.422 29.460 0.099 0.000 1.122 123 W HN 0.530 nan 8.180 nan 0.000 0.607 124 I N -2.646 118.048 120.570 0.207 0.000 4.154 124 I HA 0.286 4.449 4.170 -0.012 0.000 0.334 124 I C 0.865 177.026 176.117 0.073 0.000 1.371 124 I CA -0.748 60.634 61.300 0.137 0.000 1.110 124 I CB -0.614 37.466 38.000 0.134 0.000 1.085 124 I HN -0.296 nan 8.210 nan 0.000 0.398 125 R N 1.914 122.439 120.500 0.042 0.000 2.570 125 R HA 0.389 4.722 4.340 -0.012 0.000 0.277 125 R C 1.336 177.642 176.300 0.011 0.000 1.039 125 R CA 1.294 57.401 56.100 0.012 0.000 1.065 125 R CB 0.152 30.439 30.300 -0.022 0.000 0.964 125 R HN 0.590 nan 8.270 nan 0.000 0.428 126 G N 2.541 111.347 108.800 0.010 0.000 2.205 126 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.261 126 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.261 126 G C -0.026 174.883 174.900 0.015 0.000 0.980 126 G CA 0.183 45.288 45.100 0.009 0.000 0.632 126 G HN 0.677 nan 8.290 nan 0.000 0.533 127 c N 0.705 119.318 118.600 0.022 0.000 2.452 127 c HA 0.651 5.214 4.570 -0.012 0.000 0.379 127 c C 1.116 175.217 174.090 0.018 0.000 1.275 127 c CA -0.721 55.621 56.329 0.022 0.000 2.056 127 c CB 0.891 43.419 42.510 0.030 0.000 2.506 127 c HN 0.550 nan 8.230 nan 0.000 0.560 128 R N 2.831 123.339 120.500 0.013 0.000 2.308 128 R HA 0.547 4.879 4.340 -0.012 0.000 0.325 128 R C -0.798 175.509 176.300 0.010 0.000 1.161 128 R CA -0.002 56.105 56.100 0.010 0.000 1.022 128 R CB -0.174 30.130 30.300 0.007 0.000 1.091 128 R HN 0.730 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502