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 1ir8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQMNS RWWcNDGRTP 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.211 125.120 119.914 -0.007 0.000 2.318 2 V HA 0.384 4.497 4.120 -0.012 0.000 0.271 2 V C -0.200 175.924 176.094 0.051 0.000 1.030 2 V CA -0.513 61.844 62.300 0.095 0.000 0.844 2 V CB 0.090 31.967 31.823 0.090 0.000 1.015 2 V HN 0.546 nan 8.190 nan 0.000 0.460 3 F N 2.635 122.605 119.950 0.034 0.000 2.450 3 F HA 0.541 5.069 4.527 0.003 0.000 0.339 3 F C 1.308 177.026 175.800 -0.137 0.000 1.146 3 F CA 0.602 58.559 58.000 -0.072 0.000 1.267 3 F CB 0.762 39.670 39.000 -0.153 0.000 1.178 3 F HN 0.526 nan 8.300 nan 0.000 0.585 4 G N 1.527 110.343 108.800 0.025 0.000 2.451 4 G HA2 0.258 4.210 3.960 -0.012 0.000 0.303 4 G HA3 0.258 4.210 3.960 -0.012 0.000 0.303 4 G C 0.688 175.437 174.900 -0.253 0.000 1.166 4 G CA -0.619 44.447 45.100 -0.057 0.000 0.884 4 G HN 0.757 nan 8.290 nan 0.000 0.514 5 R N 0.124 120.452 120.500 -0.287 0.000 2.097 5 R HA -0.162 4.171 4.340 -0.012 0.000 0.236 5 R C 2.322 178.514 176.300 -0.180 0.000 1.135 5 R CA 2.363 58.251 56.100 -0.354 0.000 0.934 5 R CB -0.655 29.658 30.300 0.022 0.000 0.846 5 R HN 0.548 nan 8.270 nan 0.000 0.431 6 c N 0.413 118.976 118.600 -0.061 0.000 2.435 6 c HA -0.014 4.549 4.570 -0.012 0.000 0.279 6 c C 2.512 176.592 174.090 -0.017 0.000 1.321 6 c CA 0.629 56.946 56.329 -0.021 0.000 1.752 6 c CB -0.782 41.730 42.510 0.003 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.738 120.937 120.200 -0.002 0.000 2.072 7 E HA -0.223 4.120 4.350 -0.012 0.000 0.191 7 E C 2.063 178.728 176.600 0.108 0.000 0.985 7 E CA 1.028 57.476 56.400 0.081 0.000 0.801 7 E CB -0.159 29.614 29.700 0.121 0.000 0.750 7 E HN 0.504 nan 8.360 nan 0.000 0.452 8 L N 0.944 122.155 121.223 -0.018 0.000 2.056 8 L HA -0.055 4.278 4.340 -0.012 0.000 0.207 8 L C 2.306 179.045 176.870 -0.218 0.000 1.078 8 L CA 2.139 56.791 54.840 -0.314 0.000 0.749 8 L CB -0.782 40.950 42.059 -0.546 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.262 122.480 122.820 -0.131 0.000 1.892 9 A HA -0.208 4.105 4.320 -0.012 0.000 0.218 9 A C 2.471 180.034 177.584 -0.036 0.000 1.188 9 A CA 2.257 54.260 52.037 -0.056 0.000 0.631 9 A CB -1.332 17.668 19.000 -0.000 0.000 0.822 9 A HN 0.598 nan 8.150 nan 0.000 0.447 10 A N -0.368 122.442 122.820 -0.017 0.000 1.902 10 A HA 0.146 4.459 4.320 -0.012 0.000 0.217 10 A C 2.517 180.106 177.584 0.009 0.000 1.181 10 A CA 2.242 54.281 52.037 0.003 0.000 0.623 10 A CB -1.028 17.984 19.000 0.020 0.000 0.818 10 A HN 1.128 nan 8.150 nan 0.000 0.443 11 A N -0.718 122.110 122.820 0.014 0.000 1.930 11 A HA -0.076 4.237 4.320 -0.012 0.000 0.217 11 A C 2.255 179.878 177.584 0.065 0.000 1.175 11 A CA 1.731 53.809 52.037 0.068 0.000 0.627 11 A CB -0.506 18.514 19.000 0.034 0.000 0.815 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.925 118.619 119.600 -0.092 0.000 2.132 12 M HA -0.127 4.346 4.480 -0.012 0.000 0.263 12 M C 2.283 178.523 176.300 -0.100 0.000 1.065 12 M CA 1.901 57.107 55.300 -0.156 0.000 1.122 12 M CB -0.276 32.192 32.600 -0.220 0.000 1.365 12 M HN 0.467 nan 8.290 nan 0.000 0.411 13 K N 0.739 121.106 120.400 -0.056 0.000 2.026 13 K HA -0.208 4.104 4.320 -0.012 0.000 0.208 13 K C 2.130 178.704 176.600 -0.043 0.000 1.048 13 K CA 1.520 57.784 56.287 -0.038 0.000 0.929 13 K CB -0.163 32.330 32.500 -0.012 0.000 0.713 13 K HN 0.167 nan 8.250 nan 0.000 0.439 14 R N -0.205 120.270 120.500 -0.042 0.000 2.159 14 R HA -0.162 4.171 4.340 -0.012 0.000 0.237 14 R C 0.965 177.141 176.300 -0.206 0.000 1.131 14 R CA 1.823 57.858 56.100 -0.109 0.000 0.982 14 R CB -0.208 30.023 30.300 -0.115 0.000 0.868 14 R HN 0.384 nan 8.270 nan 0.000 0.453 15 H N -1.319 117.679 119.070 -0.119 0.000 2.536 15 H HA 0.229 4.777 4.556 -0.014 0.000 0.276 15 H C 0.772 175.992 175.328 -0.178 0.000 1.019 15 H CA 0.725 56.684 56.048 -0.150 0.000 1.159 15 H CB 0.882 30.532 29.762 -0.188 0.000 1.373 15 H HN 0.550 nan 8.280 nan 0.000 0.584 16 G N 0.444 109.201 108.800 -0.072 0.000 2.147 16 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.244 16 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.244 16 G C 0.919 175.751 174.900 -0.113 0.000 1.005 16 G CA 0.454 45.515 45.100 -0.065 0.000 0.713 16 G HN 0.454 nan 8.290 nan 0.000 0.515 17 L N -0.214 120.867 121.223 -0.237 0.000 2.307 17 L HA 0.144 4.477 4.340 -0.012 0.000 0.211 17 L C 1.389 178.166 176.870 -0.154 0.000 1.099 17 L CA 0.427 54.997 54.840 -0.450 0.000 0.816 17 L CB -0.079 41.424 42.059 -0.927 0.000 0.952 17 L HN 0.300 nan 8.230 nan 0.000 0.455 18 D N 1.125 121.515 120.400 -0.018 0.000 2.451 18 D HA -0.087 4.545 4.640 -0.012 0.000 0.254 18 D C 0.475 176.880 176.300 0.175 0.000 1.204 18 D CA 0.635 54.707 54.000 0.119 0.000 0.896 18 D CB 0.096 40.943 40.800 0.078 0.000 1.136 18 D HN 0.136 nan 8.370 nan 0.000 0.499 19 N N 1.480 120.341 118.700 0.268 0.000 2.800 19 N HA -0.312 4.420 4.740 -0.012 0.000 0.250 19 N C -0.846 174.806 175.510 0.237 0.000 1.078 19 N CA 0.461 53.646 53.050 0.225 0.000 0.804 19 N CB -1.614 36.944 38.487 0.118 0.000 1.135 19 N HN 0.503 nan 8.380 nan 0.000 0.565 20 Y N 1.871 122.304 120.300 0.222 0.000 2.544 20 Y HA 0.090 4.633 4.550 -0.011 0.000 0.330 20 Y C 0.991 177.075 175.900 0.307 0.000 1.136 20 Y CA 0.172 58.381 58.100 0.183 0.000 1.417 20 Y CB 0.389 38.891 38.460 0.071 0.000 1.229 20 Y HN 0.051 nan 8.280 nan 0.000 0.532 21 R N 3.954 124.293 120.500 -0.268 0.000 3.758 21 R HA -0.206 4.126 4.340 -0.012 0.000 0.299 21 R C 0.988 177.274 176.300 -0.022 0.000 1.182 21 R CA 0.988 57.035 56.100 -0.089 0.000 0.809 21 R CB -2.183 28.190 30.300 0.122 0.000 1.249 21 R HN 1.463 nan 8.270 nan 0.000 0.497 22 G N -1.523 107.249 108.800 -0.046 0.000 2.179 22 G HA2 -0.375 3.578 3.960 -0.012 0.000 0.260 22 G HA3 -0.375 3.578 3.960 -0.012 0.000 0.260 22 G C -0.214 174.557 174.900 -0.215 0.000 0.977 22 G CA 0.507 45.513 45.100 -0.156 0.000 0.641 22 G HN 0.370 nan 8.290 nan 0.000 0.533 23 Y N 2.416 122.777 120.300 0.102 0.000 2.404 23 Y HA 0.529 5.072 4.550 -0.012 0.000 0.344 23 Y C 1.250 177.262 175.900 0.185 0.000 0.970 23 Y CA -0.285 57.843 58.100 0.047 0.000 1.180 23 Y CB 1.102 39.431 38.460 -0.218 0.000 1.138 23 Y HN 0.382 nan 8.280 nan 0.000 0.510 24 S N 2.342 118.185 115.700 0.238 0.000 2.569 24 S HA -0.044 4.419 4.470 -0.012 0.000 0.274 24 S C 1.191 175.987 174.600 0.326 0.000 1.353 24 S CA -0.689 57.654 58.200 0.238 0.000 1.023 24 S CB 0.697 63.997 63.200 0.168 0.000 0.876 24 S HN 0.746 nan 8.310 nan 0.000 0.540 25 L N 2.791 124.192 121.223 0.296 0.000 2.043 25 L HA 0.058 4.391 4.340 -0.012 0.000 0.212 25 L C 2.542 179.578 176.870 0.277 0.000 1.075 25 L CA 2.494 57.520 54.840 0.310 0.000 0.752 25 L CB -1.612 40.555 42.059 0.179 0.000 0.891 25 L HN 1.026 nan 8.230 nan 0.000 0.432 26 G N -0.946 107.997 108.800 0.238 0.000 2.475 26 G HA2 -0.325 3.628 3.960 -0.012 0.000 0.220 26 G HA3 -0.325 3.628 3.960 -0.012 0.000 0.220 26 G C 1.499 176.523 174.900 0.207 0.000 1.125 26 G CA 0.894 46.156 45.100 0.269 0.000 0.755 26 G HN 0.484 nan 8.290 nan 0.000 0.565 27 N N 0.238 119.034 118.700 0.159 0.000 2.084 27 N HA -0.119 4.613 4.740 -0.012 0.000 0.190 27 N C 2.009 177.411 175.510 -0.181 0.000 1.030 27 N CA 1.327 54.413 53.050 0.061 0.000 0.849 27 N CB -0.319 38.137 38.487 -0.052 0.000 1.012 27 N HN 0.599 nan 8.380 nan 0.000 0.423 28 W N 1.215 122.448 121.300 -0.111 0.000 2.381 28 W HA -0.041 4.611 4.660 -0.012 0.000 0.301 28 W C 2.361 178.736 176.519 -0.240 0.000 1.205 28 W CA 0.107 57.296 57.345 -0.260 0.000 1.285 28 W CB -0.712 28.605 29.460 -0.238 0.000 1.133 28 W HN -0.184 nan 8.180 nan 0.000 0.521 29 V N -0.505 119.444 119.914 0.057 0.000 2.427 29 V HA -0.310 3.802 4.120 -0.012 0.000 0.248 29 V C 2.163 178.061 176.094 -0.326 0.000 1.051 29 V CA 1.689 63.978 62.300 -0.019 0.000 1.048 29 V CB -1.106 30.773 31.823 0.094 0.000 0.666 29 V HN 0.432 nan 8.190 nan 0.000 0.456 30 c N 0.493 118.750 118.600 -0.573 0.000 2.429 30 c HA -0.079 4.484 4.570 -0.012 0.000 0.277 30 c C 3.100 176.842 174.090 -0.582 0.000 1.262 30 c CA 0.879 56.542 56.329 -1.109 0.000 1.733 30 c CB -1.169 40.944 42.510 -0.663 0.000 2.010 30 c HN 0.573 nan 8.230 nan 0.000 0.483 31 A N 0.444 123.115 122.820 -0.249 0.000 1.908 31 A HA 0.065 4.378 4.320 -0.012 0.000 0.218 31 A C 2.482 179.914 177.584 -0.252 0.000 1.181 31 A CA 2.350 54.286 52.037 -0.169 0.000 0.627 31 A CB -1.197 17.609 19.000 -0.324 0.000 0.818 31 A HN 0.873 nan 8.150 nan 0.000 0.445 32 A N -0.174 122.490 122.820 -0.261 0.000 1.930 32 A HA -0.126 4.186 4.320 -0.012 0.000 0.217 32 A C 2.048 179.403 177.584 -0.383 0.000 1.175 32 A CA 2.345 54.272 52.037 -0.183 0.000 0.627 32 A CB -0.405 18.591 19.000 -0.006 0.000 0.815 32 A HN 0.488 nan 8.150 nan 0.000 0.443 33 K N -0.348 119.597 120.400 -0.759 0.000 2.009 33 K HA -0.130 4.183 4.320 -0.012 0.000 0.210 33 K C 1.278 177.321 176.600 -0.927 0.000 1.049 33 K CA 2.020 57.451 56.287 -1.427 0.000 0.929 33 K CB -0.693 30.727 32.500 -1.800 0.000 0.714 33 K HN 0.354 nan 8.250 nan 0.000 0.440 34 F N 1.135 120.852 119.950 -0.390 0.000 2.615 34 F HA 0.125 4.646 4.527 -0.010 0.000 0.297 34 F C 2.087 177.806 175.800 -0.134 0.000 1.124 34 F CA 0.566 58.437 58.000 -0.216 0.000 1.451 34 F CB -0.115 38.791 39.000 -0.157 0.000 1.103 34 F HN 0.103 nan 8.300 nan 0.000 0.569 35 E N -0.273 119.923 120.200 -0.006 0.000 2.086 35 E HA -0.051 4.291 4.350 -0.012 0.000 0.190 35 E C 1.946 178.549 176.600 0.006 0.000 0.975 35 E CA 1.569 57.991 56.400 0.037 0.000 0.813 35 E CB -0.191 29.536 29.700 0.044 0.000 0.768 35 E HN 0.405 nan 8.360 nan 0.000 0.457 36 S N -0.947 114.716 115.700 -0.062 0.000 2.817 36 S HA 0.102 4.564 4.470 -0.012 0.000 0.262 36 S C 0.438 174.988 174.600 -0.083 0.000 1.051 36 S CA 0.208 58.386 58.200 -0.037 0.000 1.185 36 S CB 0.272 63.477 63.200 0.009 0.000 1.152 36 S HN 0.075 nan 8.310 nan 0.000 0.653 37 N N 1.057 119.611 118.700 -0.244 0.000 2.747 37 N HA -0.211 4.521 4.740 -0.012 0.000 0.249 37 N C -0.459 174.926 175.510 -0.208 0.000 1.107 37 N CA 0.884 53.725 53.050 -0.348 0.000 0.707 37 N CB -2.420 35.986 38.487 -0.134 0.000 1.054 37 N HN 0.578 nan 8.380 nan 0.000 0.555 38 F N -3.734 116.194 119.950 -0.037 0.000 2.988 38 F HA -0.267 4.253 4.527 -0.012 0.000 0.287 38 F C 0.726 176.587 175.800 0.102 0.000 0.781 38 F CA 0.758 58.769 58.000 0.018 0.000 1.221 38 F CB -2.100 36.935 39.000 0.060 0.000 1.392 38 F HN 0.434 nan 8.300 nan 0.000 0.425 39 N N 0.722 119.545 118.700 0.205 0.000 2.437 39 N HA 0.321 5.054 4.740 -0.012 0.000 0.259 39 N C 1.140 176.740 175.510 0.150 0.000 0.983 39 N CA 0.477 53.629 53.050 0.169 0.000 0.937 39 N CB 1.290 39.838 38.487 0.102 0.000 1.122 39 N HN 0.182 nan 8.380 nan 0.000 0.499 40 T N 0.839 115.502 114.554 0.182 0.000 2.881 40 T HA -0.141 4.201 4.350 -0.012 0.000 0.270 40 T C 1.022 175.793 174.700 0.119 0.000 1.068 40 T CA 1.225 63.418 62.100 0.154 0.000 1.131 40 T CB -0.112 68.864 68.868 0.180 0.000 0.871 40 T HN 0.585 nan 8.240 nan 0.000 0.479 41 Q N 0.938 120.800 119.800 0.102 0.000 2.403 41 Q HA 0.435 4.768 4.340 -0.012 0.000 0.203 41 Q C 0.820 176.866 176.000 0.077 0.000 0.932 41 Q CA -0.144 55.713 55.803 0.089 0.000 0.945 41 Q CB 0.014 28.794 28.738 0.070 0.000 1.045 41 Q HN 0.711 nan 8.270 nan 0.000 0.511 42 A N 1.771 124.633 122.820 0.070 0.000 2.520 42 A HA 0.265 4.578 4.320 -0.012 0.000 0.245 42 A C 0.389 177.978 177.584 0.009 0.000 1.072 42 A CA 0.263 52.323 52.037 0.039 0.000 0.761 42 A CB 0.130 19.152 19.000 0.037 0.000 1.004 42 A HN 0.228 nan 8.150 nan 0.000 0.499 43 T N 0.392 114.917 114.554 -0.048 0.000 2.909 43 T HA 0.702 5.045 4.350 -0.012 0.000 0.299 43 T C -0.983 173.630 174.700 -0.145 0.000 1.073 43 T CA -1.073 60.919 62.100 -0.179 0.000 0.999 43 T CB 1.603 70.331 68.868 -0.233 0.000 1.098 43 T HN 0.551 nan 8.240 nan 0.000 0.477 44 N N 1.131 119.717 118.700 -0.191 0.000 2.478 44 N HA 0.337 5.070 4.740 -0.012 0.000 0.291 44 N C -1.245 174.195 175.510 -0.117 0.000 1.090 44 N CA -0.645 52.341 53.050 -0.106 0.000 0.911 44 N CB 3.197 41.656 38.487 -0.047 0.000 1.546 44 N HN 0.643 nan 8.380 nan 0.000 0.500 45 R N 1.466 121.917 120.500 -0.081 0.000 2.404 45 R HA 0.366 4.699 4.340 -0.012 0.000 0.291 45 R C -0.370 175.916 176.300 -0.024 0.000 1.025 45 R CA -0.414 55.651 56.100 -0.058 0.000 0.991 45 R CB 0.656 30.931 30.300 -0.042 0.000 1.053 45 R HN 0.469 nan 8.270 nan 0.000 0.479 46 N N 0.351 119.045 118.700 -0.010 0.000 2.477 46 N HA 0.084 4.817 4.740 -0.012 0.000 0.284 46 N C 0.728 176.241 175.510 0.005 0.000 1.182 46 N CA -0.146 52.908 53.050 0.006 0.000 0.949 46 N CB 1.674 40.175 38.487 0.023 0.000 1.204 46 N HN 0.694 nan 8.380 nan 0.000 0.526 47 T N -2.190 112.370 114.554 0.009 0.000 2.759 47 T HA -0.222 4.120 4.350 -0.012 0.000 0.269 47 T C 0.947 175.649 174.700 0.004 0.000 1.042 47 T CA 1.447 63.551 62.100 0.006 0.000 1.140 47 T CB -0.330 68.544 68.868 0.009 0.000 0.864 47 T HN 0.640 nan 8.240 nan 0.000 0.455 48 D N 1.426 121.829 120.400 0.006 0.000 2.378 48 D HA 0.170 4.803 4.640 -0.012 0.000 0.227 48 D C 1.692 177.985 176.300 -0.012 0.000 1.012 48 D CA 0.756 54.754 54.000 -0.002 0.000 0.905 48 D CB -0.835 39.965 40.800 0.001 0.000 0.895 48 D HN 0.684 nan 8.370 nan 0.000 0.532 49 G N 0.122 108.918 108.800 -0.007 0.000 2.241 49 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.244 49 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.244 49 G C 0.518 175.416 174.900 -0.003 0.000 0.998 49 G CA 0.491 45.586 45.100 -0.008 0.000 0.621 49 G HN 0.829 nan 8.290 nan 0.000 0.519 50 S N -0.255 115.442 115.700 -0.004 0.000 2.608 50 S HA 0.692 5.154 4.470 -0.012 0.000 0.261 50 S C 0.019 174.636 174.600 0.028 0.000 1.314 50 S CA 0.855 59.064 58.200 0.015 0.000 0.992 50 S CB 1.847 65.048 63.200 0.002 0.000 0.935 50 S HN 0.814 nan 8.310 nan 0.000 0.564 51 T N 1.169 115.762 114.554 0.066 0.000 2.912 51 T HA 0.470 4.813 4.350 -0.012 0.000 0.299 51 T C -1.676 172.982 174.700 -0.070 0.000 1.052 51 T CA -0.726 61.332 62.100 -0.070 0.000 0.996 51 T CB 1.494 70.252 68.868 -0.183 0.000 1.070 51 T HN 0.622 nan 8.240 nan 0.000 0.465 52 D N 1.404 121.694 120.400 -0.183 0.000 2.177 52 D HA 0.472 5.105 4.640 -0.012 0.000 0.247 52 D C -0.937 175.219 176.300 -0.240 0.000 1.063 52 D CA -0.007 53.975 54.000 -0.029 0.000 0.867 52 D CB 1.094 41.916 40.800 0.038 0.000 1.168 52 D HN 0.404 nan 8.370 nan 0.000 0.445 53 Y N 0.120 120.486 120.300 0.110 0.000 2.462 53 Y HA 0.527 5.068 4.550 -0.014 0.000 0.346 53 Y C 1.050 177.005 175.900 0.091 0.000 0.976 53 Y CA -0.451 57.704 58.100 0.091 0.000 1.044 53 Y CB 2.232 40.743 38.460 0.085 0.000 1.230 53 Y HN 0.641 nan 8.280 nan 0.000 0.455 54 G N 1.706 110.637 108.800 0.219 0.000 2.725 54 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.220 54 G HA3 -0.280 3.672 3.960 -0.012 0.000 0.220 54 G C 0.538 175.502 174.900 0.107 0.000 1.357 54 G CA -0.122 45.071 45.100 0.154 0.000 0.866 54 G HN 0.862 nan 8.290 nan 0.000 0.548 55 I N -0.357 120.259 120.570 0.077 0.000 2.335 55 I HA -0.002 4.160 4.170 -0.012 0.000 0.251 55 I C 2.034 178.158 176.117 0.011 0.000 1.129 55 I CA 1.526 62.850 61.300 0.040 0.000 1.402 55 I CB -0.112 37.887 38.000 -0.002 0.000 1.069 55 I HN 0.375 nan 8.210 nan 0.000 0.424 56 L N 0.367 121.615 121.223 0.041 0.000 2.857 56 L HA 0.184 4.516 4.340 -0.012 0.000 0.249 56 L C -0.017 177.027 176.870 0.290 0.000 1.172 56 L CA -0.163 54.714 54.840 0.061 0.000 0.980 56 L CB 0.222 42.275 42.059 -0.010 0.000 1.299 56 L HN 0.191 nan 8.230 nan 0.000 0.535 57 Q N 0.852 120.782 119.800 0.217 0.000 2.447 57 Q HA -0.194 4.139 4.340 -0.012 0.000 0.348 57 Q C -0.298 175.868 176.000 0.276 0.000 1.421 57 Q CA 1.222 57.160 55.803 0.226 0.000 0.978 57 Q CB -1.295 27.557 28.738 0.191 0.000 1.191 57 Q HN 0.509 nan 8.270 nan 0.000 0.371 58 M N 0.973 120.747 119.600 0.290 0.000 2.180 58 M HA 0.192 4.664 4.480 -0.012 0.000 0.358 58 M C 0.950 177.487 176.300 0.395 0.000 1.233 58 M CA 0.017 55.492 55.300 0.292 0.000 1.114 58 M CB 0.748 33.488 32.600 0.233 0.000 1.594 58 M HN 0.123 nan 8.290 nan 0.000 0.467 59 N N 1.096 120.074 118.700 0.463 0.000 2.497 59 N HA 0.021 4.753 4.740 -0.012 0.000 0.268 59 N C 0.712 176.437 175.510 0.359 0.000 1.171 59 N CA -0.026 53.270 53.050 0.410 0.000 0.948 59 N CB 1.026 39.758 38.487 0.409 0.000 1.069 59 N HN 0.816 nan 8.380 nan 0.000 0.460 60 S N 3.505 119.369 115.700 0.273 0.000 2.515 60 S HA -0.097 4.366 4.470 -0.012 0.000 0.231 60 S C 1.714 176.284 174.600 -0.051 0.000 0.987 60 S CA 0.411 58.702 58.200 0.152 0.000 0.936 60 S CB -0.006 63.329 63.200 0.224 0.000 0.766 60 S HN 0.691 nan 8.310 nan 0.000 0.528 61 R N -0.541 119.863 120.500 -0.161 0.000 2.148 61 R HA 0.022 4.354 4.340 -0.012 0.000 0.223 61 R C 1.066 176.828 176.300 -0.896 0.000 1.088 61 R CA 1.565 57.337 56.100 -0.546 0.000 0.985 61 R CB -0.036 29.856 30.300 -0.680 0.000 0.880 61 R HN 0.643 nan 8.270 nan 0.000 0.451 62 W N -2.649 118.458 121.300 -0.322 0.000 3.471 62 W HA 0.230 4.883 4.660 -0.013 0.000 0.230 62 W C 1.321 177.371 176.519 -0.781 0.000 1.105 62 W CA -0.706 56.213 57.345 -0.711 0.000 1.631 62 W CB -0.445 28.263 29.460 -1.253 0.000 0.848 62 W HN -0.031 nan 8.180 nan 0.000 0.766 63 W N 0.663 122.093 121.300 0.216 0.000 2.576 63 W HA 0.215 4.868 4.660 -0.012 0.000 0.275 63 W C 0.930 177.483 176.519 0.057 0.000 1.241 63 W CA 0.469 57.889 57.345 0.126 0.000 1.328 63 W CB -0.389 29.143 29.460 0.120 0.000 1.092 63 W HN -0.268 nan 8.180 nan 0.000 0.586 64 c N -1.004 117.700 118.600 0.174 0.000 3.236 64 c HA 0.654 5.216 4.570 -0.012 0.000 0.312 64 c C -0.675 173.399 174.090 -0.027 0.000 1.374 64 c CA -1.447 54.916 56.329 0.057 0.000 1.455 64 c CB 0.975 43.493 42.510 0.013 0.000 1.834 64 c HN 0.178 nan 8.230 nan 0.000 0.460 65 N N 0.695 119.357 118.700 -0.063 0.000 2.424 65 N HA 0.487 5.220 4.740 -0.012 0.000 0.271 65 N C 0.040 175.482 175.510 -0.113 0.000 0.985 65 N CA -0.111 52.894 53.050 -0.075 0.000 0.921 65 N CB 1.047 39.500 38.487 -0.056 0.000 1.149 65 N HN 0.838 nan 8.380 nan 0.000 0.492 66 D N 2.304 122.648 120.400 -0.094 0.000 2.431 66 D HA 0.188 4.820 4.640 -0.012 0.000 0.213 66 D C 1.036 177.319 176.300 -0.028 0.000 1.130 66 D CA 0.117 54.063 54.000 -0.090 0.000 0.834 66 D CB -0.369 40.403 40.800 -0.047 0.000 0.985 66 D HN 0.720 nan 8.370 nan 0.000 0.504 67 G N 2.135 110.916 108.800 -0.032 0.000 2.168 67 G HA2 -0.379 3.573 3.960 -0.012 0.000 0.263 67 G HA3 -0.379 3.573 3.960 -0.012 0.000 0.263 67 G C 0.773 175.667 174.900 -0.010 0.000 0.977 67 G CA 0.564 45.651 45.100 -0.021 0.000 0.659 67 G HN 0.673 nan 8.290 nan 0.000 0.533 68 R N -1.411 119.088 120.500 -0.002 0.000 2.563 68 R HA 0.403 4.735 4.340 -0.012 0.000 0.443 68 R C -0.409 175.887 176.300 -0.006 0.000 0.956 68 R CA 0.189 56.291 56.100 0.002 0.000 1.141 68 R CB -0.049 30.264 30.300 0.022 0.000 1.553 68 R HN 0.147 nan 8.270 nan 0.000 0.577 69 T N 2.580 117.117 114.554 -0.027 0.000 3.064 69 T HA 0.345 4.688 4.350 -0.012 0.000 0.367 69 T C -2.672 171.976 174.700 -0.086 0.000 1.202 69 T CA -1.455 60.612 62.100 -0.054 0.000 1.133 69 T CB 1.684 70.516 68.868 -0.060 0.000 1.074 69 T HN -0.001 nan 8.240 nan 0.000 0.519 70 P HA 0.275 nan 4.420 nan 0.000 0.263 70 P C 1.108 178.335 177.300 -0.122 0.000 1.195 70 P CA 0.990 64.040 63.100 -0.083 0.000 0.762 70 P CB 0.309 31.970 31.700 -0.064 0.000 0.799 71 G N 1.980 110.703 108.800 -0.128 0.000 2.157 71 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.248 71 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.248 71 G C 0.494 175.245 174.900 -0.249 0.000 0.979 71 G CA 0.121 45.120 45.100 -0.169 0.000 0.650 71 G HN 0.771 nan 8.290 nan 0.000 0.529 72 S N -0.467 115.097 115.700 -0.228 0.000 2.558 72 S HA 0.350 4.813 4.470 -0.012 0.000 0.288 72 S C 1.715 176.171 174.600 -0.241 0.000 1.318 72 S CA 0.642 58.678 58.200 -0.274 0.000 1.056 72 S CB 0.585 63.679 63.200 -0.176 0.000 0.853 72 S HN 0.454 nan 8.310 nan 0.000 0.505 73 R N 2.271 122.600 120.500 -0.286 0.000 2.223 73 R HA 0.095 4.427 4.340 -0.012 0.000 0.198 73 R C 0.402 176.637 176.300 -0.108 0.000 0.984 73 R CA 0.321 56.317 56.100 -0.174 0.000 1.018 73 R CB -0.298 29.923 30.300 -0.132 0.000 0.945 73 R HN 0.827 nan 8.270 nan 0.000 0.479 74 N N 1.406 120.044 118.700 -0.104 0.000 2.705 74 N HA -0.183 4.550 4.740 -0.012 0.000 0.255 74 N C 0.319 175.839 175.510 0.015 0.000 1.008 74 N CA 0.232 53.264 53.050 -0.031 0.000 0.742 74 N CB -1.105 37.366 38.487 -0.027 0.000 0.906 74 N HN 0.265 nan 8.380 nan 0.000 0.541 75 L N -1.566 119.663 121.223 0.011 0.000 2.265 75 L HA -0.149 4.183 4.340 -0.012 0.000 0.215 75 L C 1.908 178.904 176.870 0.210 0.000 1.117 75 L CA 1.125 56.019 54.840 0.090 0.000 0.782 75 L CB -0.195 41.869 42.059 0.008 0.000 0.914 75 L HN 0.460 nan 8.230 nan 0.000 0.441 76 c N 0.451 119.203 118.600 0.253 0.000 2.791 76 c HA 0.091 4.653 4.570 -0.012 0.000 0.270 76 c C 1.074 175.229 174.090 0.107 0.000 1.257 76 c CA -0.502 55.947 56.329 0.201 0.000 1.699 76 c CB -1.747 40.896 42.510 0.222 0.000 1.904 76 c HN 0.783 nan 8.230 nan 0.000 0.603 77 N N 1.689 120.438 118.700 0.082 0.000 2.688 77 N HA -0.243 4.490 4.740 -0.012 0.000 0.258 77 N C -0.478 175.049 175.510 0.028 0.000 1.016 77 N CA 1.335 54.411 53.050 0.042 0.000 0.747 77 N CB -1.863 36.645 38.487 0.036 0.000 0.895 77 N HN 0.773 nan 8.380 nan 0.000 0.543 78 I N -5.512 115.073 120.570 0.024 0.000 2.918 78 I HA 0.622 4.785 4.170 -0.012 0.000 0.301 78 I C -2.883 173.219 176.117 -0.025 0.000 1.312 78 I CA -2.440 58.862 61.300 0.003 0.000 1.007 78 I CB 2.670 40.676 38.000 0.011 0.000 1.281 78 I HN -0.259 nan 8.210 nan 0.000 0.440 79 P HA 0.161 nan 4.420 nan 0.000 0.275 79 P C 0.483 177.699 177.300 -0.139 0.000 1.228 79 P CA -0.223 62.827 63.100 -0.084 0.000 0.786 79 P CB 1.478 33.139 31.700 -0.066 0.000 0.927 80 c N 1.524 119.962 118.600 -0.270 0.000 2.410 80 c HA -0.132 4.431 4.570 -0.012 0.000 0.281 80 c C 2.949 176.815 174.090 -0.373 0.000 1.318 80 c CA 1.783 57.810 56.329 -0.504 0.000 1.776 80 c CB -1.973 39.781 42.510 -1.260 0.000 1.942 80 c HN 0.712 nan 8.230 nan 0.000 0.508 81 S N 1.906 117.471 115.700 -0.225 0.000 2.419 81 S HA -0.109 4.354 4.470 -0.012 0.000 0.233 81 S C 1.938 176.522 174.600 -0.027 0.000 1.016 81 S CA 1.287 59.443 58.200 -0.074 0.000 0.974 81 S CB -0.505 62.673 63.200 -0.037 0.000 0.786 81 S HN 0.660 nan 8.310 nan 0.000 0.492 82 A N 2.016 124.811 122.820 -0.042 0.000 1.972 82 A HA 0.149 4.462 4.320 -0.012 0.000 0.219 82 A C 2.176 179.763 177.584 0.005 0.000 1.169 82 A CA 1.240 53.269 52.037 -0.014 0.000 0.635 82 A CB -0.797 18.193 19.000 -0.018 0.000 0.810 82 A HN 0.583 nan 8.150 nan 0.000 0.446 83 L N -0.734 120.495 121.223 0.010 0.000 2.551 83 L HA 0.012 4.344 4.340 -0.012 0.000 0.228 83 L C 1.526 178.448 176.870 0.086 0.000 1.153 83 L CA 0.291 55.162 54.840 0.052 0.000 0.851 83 L CB -0.267 41.846 42.059 0.091 0.000 0.959 83 L HN 0.364 nan 8.230 nan 0.000 0.451 84 L N -1.621 119.654 121.223 0.087 0.000 2.607 84 L HA 0.125 4.457 4.340 -0.012 0.000 0.228 84 L C 1.388 178.306 176.870 0.080 0.000 1.123 84 L CA -0.205 54.698 54.840 0.104 0.000 0.890 84 L CB 0.107 42.240 42.059 0.124 0.000 1.103 84 L HN 0.089 nan 8.230 nan 0.000 0.468 85 S N 0.069 115.805 115.700 0.060 0.000 2.576 85 S HA -0.017 4.445 4.470 -0.012 0.000 0.272 85 S C 1.545 176.191 174.600 0.076 0.000 1.352 85 S CA 0.177 58.408 58.200 0.052 0.000 1.021 85 S CB 1.064 64.285 63.200 0.034 0.000 0.887 85 S HN 0.389 nan 8.310 nan 0.000 0.542 86 S N 1.543 117.281 115.700 0.063 0.000 2.453 86 S HA -0.033 4.430 4.470 -0.012 0.000 0.231 86 S C 0.447 175.126 174.600 0.131 0.000 1.005 86 S CA 0.397 58.642 58.200 0.075 0.000 0.949 86 S CB -0.339 62.858 63.200 -0.004 0.000 0.774 86 S HN 0.794 nan 8.310 nan 0.000 0.510 87 D N 2.063 122.513 120.400 0.083 0.000 2.316 87 D HA 0.181 4.814 4.640 -0.012 0.000 0.245 87 D C 1.047 177.357 176.300 0.016 0.000 1.171 87 D CA -0.676 53.366 54.000 0.070 0.000 0.856 87 D CB 0.687 41.513 40.800 0.044 0.000 1.090 87 D HN 0.448 nan 8.370 nan 0.000 0.476 88 I N 0.920 121.460 120.570 -0.049 0.000 3.444 88 I HA -0.041 4.122 4.170 -0.012 0.000 0.287 88 I C 1.273 177.196 176.117 -0.323 0.000 1.302 88 I CA -0.077 61.104 61.300 -0.198 0.000 1.368 88 I CB -0.267 37.536 38.000 -0.329 0.000 1.048 88 I HN 0.101 nan 8.210 nan 0.000 0.487 89 T N 2.040 116.410 114.554 -0.306 0.000 2.624 89 T HA -0.283 4.060 4.350 -0.012 0.000 0.268 89 T C 2.155 176.768 174.700 -0.145 0.000 1.041 89 T CA 2.268 64.225 62.100 -0.239 0.000 1.159 89 T CB -0.418 68.442 68.868 -0.013 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.083 123.851 122.820 -0.087 0.000 1.902 90 A HA -0.102 4.210 4.320 -0.012 0.000 0.217 90 A C 2.657 180.198 177.584 -0.073 0.000 1.181 90 A CA 2.055 54.059 52.037 -0.056 0.000 0.623 90 A CB -0.954 18.032 19.000 -0.024 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.443 91 S N -0.590 115.055 115.700 -0.092 0.000 2.368 91 S HA -0.130 4.332 4.470 -0.012 0.000 0.225 91 S C 1.918 176.423 174.600 -0.159 0.000 1.030 91 S CA 1.445 59.591 58.200 -0.090 0.000 0.999 91 S CB -0.423 62.722 63.200 -0.091 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.526 122.290 119.914 -0.250 0.000 2.295 92 V HA -0.220 3.892 4.120 -0.012 0.000 0.246 92 V C 1.860 177.781 176.094 -0.288 0.000 1.049 92 V CA 1.811 63.909 62.300 -0.336 0.000 1.024 92 V CB -0.957 30.625 31.823 -0.401 0.000 0.648 92 V HN 0.515 nan 8.190 nan 0.000 0.447 93 N N -0.882 117.702 118.700 -0.193 0.000 2.120 93 N HA -0.228 4.505 4.740 -0.012 0.000 0.188 93 N C 1.922 177.360 175.510 -0.119 0.000 1.024 93 N CA 1.555 54.517 53.050 -0.147 0.000 0.852 93 N CB -0.318 38.124 38.487 -0.075 0.000 1.003 93 N HN 0.501 nan 8.380 nan 0.000 0.424 94 c N 0.924 119.473 118.600 -0.085 0.000 2.446 94 c HA 0.068 4.631 4.570 -0.012 0.000 0.277 94 c C 2.914 176.930 174.090 -0.123 0.000 1.275 94 c CA 0.894 57.190 56.329 -0.055 0.000 1.727 94 c CB -1.171 41.339 42.510 0.000 0.000 2.010 94 c HN 0.482 nan 8.230 nan 0.000 0.486 95 A N 0.300 123.063 122.820 -0.095 0.000 1.940 95 A HA -0.215 4.098 4.320 -0.012 0.000 0.219 95 A C 2.189 179.767 177.584 -0.010 0.000 1.176 95 A CA 1.946 54.007 52.037 0.040 0.000 0.631 95 A CB -0.595 18.369 19.000 -0.060 0.000 0.814 95 A HN 0.765 nan 8.150 nan 0.000 0.446 96 K N -0.221 120.040 120.400 -0.231 0.000 2.097 96 K HA -0.144 4.169 4.320 -0.012 0.000 0.206 96 K C 2.065 178.665 176.600 0.001 0.000 1.049 96 K CA 1.652 57.764 56.287 -0.292 0.000 0.933 96 K CB -0.157 31.980 32.500 -0.606 0.000 0.717 96 K HN 0.466 nan 8.250 nan 0.000 0.442 97 K N 0.694 121.071 120.400 -0.039 0.000 2.025 97 K HA -0.075 4.238 4.320 -0.012 0.000 0.207 97 K C 2.130 178.687 176.600 -0.071 0.000 1.049 97 K CA 1.211 57.509 56.287 0.019 0.000 0.933 97 K CB -0.141 32.400 32.500 0.069 0.000 0.714 97 K HN 0.096 nan 8.250 nan 0.000 0.438 98 I N 0.589 120.946 120.570 -0.354 0.000 2.127 98 I HA -0.264 3.898 4.170 -0.012 0.000 0.241 98 I C 2.367 178.344 176.117 -0.234 0.000 1.075 98 I CA 1.021 61.936 61.300 -0.642 0.000 1.334 98 I CB -0.332 37.036 38.000 -1.053 0.000 1.040 98 I HN -0.010 nan 8.210 nan 0.000 0.405 99 V N 0.078 120.012 119.914 0.034 0.000 2.720 99 V HA -0.206 3.907 4.120 -0.012 0.000 0.256 99 V C 2.158 178.346 176.094 0.155 0.000 1.082 99 V CA 2.083 64.476 62.300 0.155 0.000 1.101 99 V CB -0.106 31.968 31.823 0.419 0.000 0.693 99 V HN 0.378 nan 8.190 nan 0.000 0.479 100 S N -0.738 115.060 115.700 0.163 0.000 2.558 100 S HA -0.037 4.425 4.470 -0.012 0.000 0.217 100 S C 1.346 176.000 174.600 0.091 0.000 0.975 100 S CA 0.655 58.942 58.200 0.145 0.000 0.912 100 S CB -0.140 63.166 63.200 0.178 0.000 0.776 100 S HN 0.716 nan 8.310 nan 0.000 0.526 101 D N 0.907 121.346 120.400 0.065 0.000 2.392 101 D HA 0.082 4.714 4.640 -0.012 0.000 0.228 101 D C 1.479 177.798 176.300 0.032 0.000 1.003 101 D CA 1.116 55.156 54.000 0.067 0.000 0.917 101 D CB -0.157 40.703 40.800 0.101 0.000 0.890 101 D HN 0.459 nan 8.370 nan 0.000 0.532 102 G N -0.229 108.589 108.800 0.030 0.000 2.391 102 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.204 102 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.204 102 G C 1.026 175.938 174.900 0.020 0.000 1.012 102 G CA 0.037 45.151 45.100 0.022 0.000 0.651 102 G HN 0.350 nan 8.290 nan 0.000 0.494 103 N N 1.744 120.443 118.700 -0.001 0.000 2.270 103 N HA 0.332 5.065 4.740 -0.012 0.000 0.198 103 N C 1.584 177.102 175.510 0.014 0.000 1.117 103 N CA 1.069 54.121 53.050 0.004 0.000 0.845 103 N CB 0.764 39.234 38.487 -0.028 0.000 0.980 103 N HN 1.077 nan 8.380 nan 0.000 0.486 104 G N 1.891 110.704 108.800 0.022 0.000 2.582 104 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.288 104 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.288 104 G C 0.684 175.442 174.900 -0.238 0.000 1.247 104 G CA 0.169 45.278 45.100 0.015 0.000 0.972 104 G HN 0.234 nan 8.290 nan 0.000 0.557 105 M N 1.514 120.698 119.600 -0.694 0.000 2.686 105 M HA 0.017 4.490 4.480 -0.012 0.000 0.246 105 M C 1.994 178.159 176.300 -0.224 0.000 1.096 105 M CA 0.560 55.324 55.300 -0.893 0.000 1.076 105 M CB -0.385 30.727 32.600 -2.480 0.000 1.504 105 M HN 0.469 nan 8.290 nan 0.000 0.524 106 N N 1.011 119.732 118.700 0.035 0.000 2.453 106 N HA -0.067 4.666 4.740 -0.012 0.000 0.183 106 N C 1.633 177.197 175.510 0.091 0.000 1.041 106 N CA 1.012 54.221 53.050 0.265 0.000 0.900 106 N CB -0.034 38.576 38.487 0.205 0.000 0.961 106 N HN 0.354 nan 8.380 nan 0.000 0.443 107 A N 0.314 123.068 122.820 -0.111 0.000 2.024 107 A HA -0.116 4.196 4.320 -0.012 0.000 0.220 107 A C 0.653 178.015 177.584 -0.371 0.000 1.164 107 A CA 0.626 52.453 52.037 -0.350 0.000 0.643 107 A CB -0.224 18.340 19.000 -0.727 0.000 0.806 107 A HN 0.290 nan 8.150 nan 0.000 0.451 108 W N -0.206 121.088 121.300 -0.010 0.000 2.283 108 W HA 0.365 5.018 4.660 -0.012 0.000 0.317 108 W C 1.065 177.654 176.519 0.116 0.000 1.042 108 W CA -0.849 56.520 57.345 0.040 0.000 1.348 108 W CB 1.081 30.543 29.460 0.004 0.000 1.216 108 W HN 0.035 nan 8.180 nan 0.000 0.404 109 V N 4.790 124.839 119.914 0.225 0.000 2.392 109 V HA -0.315 3.797 4.120 -0.012 0.000 0.249 109 V C 2.009 178.188 176.094 0.142 0.000 1.059 109 V CA 3.007 65.398 62.300 0.153 0.000 1.051 109 V CB -0.308 31.570 31.823 0.091 0.000 0.658 109 V HN 0.598 nan 8.190 nan 0.000 0.455 110 A N -1.377 121.550 122.820 0.179 0.000 1.969 110 A HA -0.227 4.085 4.320 -0.012 0.000 0.218 110 A C 1.902 179.555 177.584 0.115 0.000 1.169 110 A CA 1.666 53.772 52.037 0.116 0.000 0.635 110 A CB -0.929 18.166 19.000 0.158 0.000 0.810 110 A HN 0.865 nan 8.150 nan 0.000 0.445 111 W N 0.617 121.950 121.300 0.056 0.000 2.378 111 W HA -0.137 4.515 4.660 -0.013 0.000 0.313 111 W C 2.366 178.887 176.519 0.003 0.000 1.197 111 W CA 1.892 59.237 57.345 -0.000 0.000 1.304 111 W CB -0.259 29.170 29.460 -0.052 0.000 1.148 111 W HN 0.265 nan 8.180 nan 0.000 0.494 112 R N 0.198 120.721 120.500 0.037 0.000 2.091 112 R HA -0.193 4.139 4.340 -0.012 0.000 0.238 112 R C 1.766 177.915 176.300 -0.251 0.000 1.136 112 R CA 1.960 57.959 56.100 -0.169 0.000 0.959 112 R CB -0.547 29.810 30.300 0.094 0.000 0.856 112 R HN 0.180 nan 8.270 nan 0.000 0.437 113 N N -0.150 118.457 118.700 -0.155 0.000 2.415 113 N HA -0.023 4.709 4.740 -0.012 0.000 0.176 113 N C 0.760 176.134 175.510 -0.226 0.000 1.042 113 N CA 0.850 53.802 53.050 -0.164 0.000 0.902 113 N CB 0.350 38.772 38.487 -0.109 0.000 0.986 113 N HN 0.290 nan 8.380 nan 0.000 0.447 114 R N -1.786 118.548 120.500 -0.277 0.000 2.544 114 R HA 0.334 4.667 4.340 -0.012 0.000 0.303 114 R C 0.768 176.945 176.300 -0.205 0.000 0.939 114 R CA -0.025 55.877 56.100 -0.330 0.000 1.102 114 R CB 0.457 30.355 30.300 -0.670 0.000 1.440 114 R HN 0.094 nan 8.270 nan 0.000 0.532 115 c N 0.474 118.893 118.600 -0.302 0.000 2.426 115 c HA 0.191 4.753 4.570 -0.012 0.000 0.436 115 c C 0.972 174.781 174.090 -0.468 0.000 1.380 115 c CA -0.391 55.772 56.329 -0.277 0.000 2.446 115 c CB 0.127 42.456 42.510 -0.303 0.000 2.794 115 c HN 0.267 nan 8.230 nan 0.000 0.559 116 K N 1.357 121.165 120.400 -0.987 0.000 2.504 116 K HA 0.267 4.579 4.320 -0.012 0.000 0.278 116 K C 1.104 177.497 176.600 -0.344 0.000 1.025 116 K CA 1.309 57.066 56.287 -0.883 0.000 1.093 116 K CB -0.237 31.601 32.500 -1.103 0.000 0.873 116 K HN 0.693 nan 8.250 nan 0.000 0.483 117 G N 2.581 111.284 108.800 -0.163 0.000 2.155 117 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.257 117 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.257 117 G C 0.130 175.007 174.900 -0.038 0.000 0.983 117 G CA 0.778 45.836 45.100 -0.070 0.000 0.676 117 G HN 0.860 nan 8.290 nan 0.000 0.528 118 T N -3.039 111.504 114.554 -0.019 0.000 2.938 118 T HA 0.564 4.907 4.350 -0.012 0.000 0.285 118 T C -0.065 174.680 174.700 0.075 0.000 1.028 118 T CA 0.156 62.274 62.100 0.030 0.000 1.005 118 T CB 2.051 70.956 68.868 0.061 0.000 1.157 118 T HN 0.068 nan 8.240 nan 0.000 0.550 119 D N 1.211 121.657 120.400 0.077 0.000 2.600 119 D HA 0.120 4.753 4.640 -0.012 0.000 0.226 119 D C 1.676 178.060 176.300 0.140 0.000 1.119 119 D CA -0.297 53.749 54.000 0.078 0.000 1.051 119 D CB -0.531 40.287 40.800 0.031 0.000 1.106 119 D HN 0.530 nan 8.370 nan 0.000 0.491 120 V N 0.846 120.889 119.914 0.216 0.000 2.828 120 V HA -0.282 3.831 4.120 -0.012 0.000 0.260 120 V C 1.733 178.019 176.094 0.320 0.000 1.101 120 V CA 1.322 63.846 62.300 0.373 0.000 1.123 120 V CB -0.865 31.153 31.823 0.325 0.000 0.704 120 V HN 0.246 nan 8.190 nan 0.000 0.493 121 Q N 1.661 121.569 119.800 0.181 0.000 2.226 121 Q HA 0.070 4.403 4.340 -0.012 0.000 0.204 121 Q C 2.396 178.450 176.000 0.089 0.000 0.975 121 Q CA 1.876 57.758 55.803 0.133 0.000 0.866 121 Q CB -0.792 27.996 28.738 0.084 0.000 0.915 121 Q HN 0.755 nan 8.270 nan 0.000 0.440 122 A N -0.252 122.577 122.820 0.013 0.000 2.024 122 A HA -0.179 4.134 4.320 -0.012 0.000 0.220 122 A C 1.425 178.893 177.584 -0.192 0.000 1.164 122 A CA 1.076 53.032 52.037 -0.135 0.000 0.643 122 A CB -0.949 17.894 19.000 -0.261 0.000 0.806 122 A HN 0.587 nan 8.150 nan 0.000 0.451 123 W N 0.084 121.424 121.300 0.067 0.000 2.465 123 W HA 0.020 4.671 4.660 -0.014 0.000 0.268 123 W C 1.701 178.253 176.519 0.055 0.000 1.242 123 W CA 1.008 58.397 57.345 0.072 0.000 1.248 123 W CB -0.125 29.390 29.460 0.090 0.000 1.118 123 W HN 0.524 nan 8.180 nan 0.000 0.587 124 I N -2.845 117.850 120.570 0.209 0.000 4.081 124 I HA 0.328 4.491 4.170 -0.012 0.000 0.333 124 I C 0.799 176.959 176.117 0.072 0.000 1.413 124 I CA -0.538 60.844 61.300 0.138 0.000 1.110 124 I CB -0.267 37.813 38.000 0.132 0.000 1.082 124 I HN -0.342 nan 8.210 nan 0.000 0.402 125 R N 2.305 122.830 120.500 0.041 0.000 2.570 125 R HA 0.240 4.573 4.340 -0.012 0.000 0.277 125 R C 1.252 177.558 176.300 0.009 0.000 1.039 125 R CA 1.339 57.446 56.100 0.012 0.000 1.065 125 R CB 0.470 30.759 30.300 -0.020 0.000 0.964 125 R HN 0.620 nan 8.270 nan 0.000 0.428 126 G N 1.840 110.646 108.800 0.010 0.000 2.199 126 G HA2 -0.298 3.654 3.960 -0.012 0.000 0.254 126 G HA3 -0.298 3.654 3.960 -0.012 0.000 0.254 126 G C 0.136 175.044 174.900 0.013 0.000 0.982 126 G CA 0.070 45.175 45.100 0.007 0.000 0.632 126 G HN 0.638 nan 8.290 nan 0.000 0.529 127 c N 0.724 119.336 118.600 0.021 0.000 2.463 127 c HA 0.665 5.228 4.570 -0.012 0.000 0.380 127 c C 1.090 175.191 174.090 0.018 0.000 1.264 127 c CA -0.745 55.596 56.329 0.021 0.000 2.161 127 c CB 0.932 43.459 42.510 0.028 0.000 2.515 127 c HN 0.567 nan 8.230 nan 0.000 0.565 128 R N 2.705 123.213 120.500 0.014 0.000 2.220 128 R HA 0.571 4.903 4.340 -0.012 0.000 0.340 128 R C -0.831 175.477 176.300 0.013 0.000 1.076 128 R CA -0.050 56.057 56.100 0.012 0.000 0.920 128 R CB -0.059 30.246 30.300 0.008 0.000 1.062 128 R HN 0.741 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502