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 1bwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS 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 0.000 176.594 176.600 -0.011 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 2 V N 5.171 125.068 119.914 -0.028 0.000 2.333 2 V HA 0.391 4.504 4.120 -0.012 0.000 0.274 2 V C -0.195 175.913 176.094 0.024 0.000 1.028 2 V CA -0.518 61.829 62.300 0.077 0.000 0.851 2 V CB 0.212 32.084 31.823 0.081 0.000 1.000 2 V HN 0.554 nan 8.190 nan 0.000 0.456 3 F N 2.633 122.598 119.950 0.025 0.000 2.444 3 F HA 0.550 5.078 4.527 0.002 0.000 0.331 3 F C 1.301 177.015 175.800 -0.143 0.000 1.167 3 F CA 0.637 58.586 58.000 -0.085 0.000 1.262 3 F CB 0.786 39.675 39.000 -0.184 0.000 1.196 3 F HN 0.532 nan 8.300 nan 0.000 0.583 4 G N 1.355 110.175 108.800 0.033 0.000 2.451 4 G HA2 0.262 4.214 3.960 -0.012 0.000 0.303 4 G HA3 0.262 4.214 3.960 -0.012 0.000 0.303 4 G C 0.648 175.404 174.900 -0.240 0.000 1.166 4 G CA -0.622 44.454 45.100 -0.040 0.000 0.884 4 G HN 0.753 nan 8.290 nan 0.000 0.514 5 R N -0.107 120.254 120.500 -0.232 0.000 2.080 5 R HA -0.138 4.195 4.340 -0.012 0.000 0.236 5 R C 2.313 178.511 176.300 -0.170 0.000 1.137 5 R CA 2.272 58.189 56.100 -0.305 0.000 0.943 5 R CB -0.637 29.716 30.300 0.089 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.461 119.030 118.600 -0.051 0.000 2.450 6 c HA -0.003 4.559 4.570 -0.012 0.000 0.279 6 c C 2.506 176.585 174.090 -0.018 0.000 1.335 6 c CA 0.583 56.902 56.329 -0.016 0.000 1.749 6 c CB -0.734 41.782 42.510 0.009 0.000 1.963 6 c HN 0.652 nan 8.230 nan 0.000 0.501 7 E N 0.741 120.941 120.200 -0.000 0.000 2.077 7 E HA -0.234 4.109 4.350 -0.012 0.000 0.193 7 E C 2.047 178.701 176.600 0.091 0.000 0.989 7 E CA 1.084 57.532 56.400 0.080 0.000 0.800 7 E CB -0.153 29.627 29.700 0.133 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.779 121.971 121.223 -0.052 0.000 2.056 8 L HA -0.018 4.315 4.340 -0.012 0.000 0.207 8 L C 2.274 179.004 176.870 -0.234 0.000 1.078 8 L CA 2.022 56.645 54.840 -0.362 0.000 0.749 8 L CB -0.689 40.995 42.059 -0.624 0.000 0.901 8 L HN 0.167 nan 8.230 nan 0.000 0.433 9 A N -0.259 122.476 122.820 -0.141 0.000 1.892 9 A HA -0.195 4.118 4.320 -0.012 0.000 0.218 9 A C 2.459 180.019 177.584 -0.041 0.000 1.188 9 A CA 2.139 54.142 52.037 -0.058 0.000 0.631 9 A CB -1.254 17.746 19.000 -0.001 0.000 0.822 9 A HN 0.583 nan 8.150 nan 0.000 0.447 10 A N -0.377 122.428 122.820 -0.026 0.000 1.898 10 A HA 0.194 4.507 4.320 -0.012 0.000 0.216 10 A C 2.520 180.096 177.584 -0.012 0.000 1.181 10 A CA 2.081 54.112 52.037 -0.010 0.000 0.620 10 A CB -1.025 17.980 19.000 0.008 0.000 0.819 10 A HN 1.090 nan 8.150 nan 0.000 0.442 11 A N -0.599 122.218 122.820 -0.006 0.000 1.902 11 A HA -0.110 4.203 4.320 -0.012 0.000 0.217 11 A C 2.262 179.879 177.584 0.054 0.000 1.181 11 A CA 1.804 53.867 52.037 0.042 0.000 0.623 11 A CB -0.527 18.494 19.000 0.034 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -0.973 118.579 119.600 -0.081 0.000 2.175 12 M HA -0.131 4.342 4.480 -0.012 0.000 0.264 12 M C 2.272 178.515 176.300 -0.095 0.000 1.063 12 M CA 1.887 57.107 55.300 -0.132 0.000 1.119 12 M CB -0.254 32.228 32.600 -0.196 0.000 1.377 12 M HN 0.476 nan 8.290 nan 0.000 0.415 13 K N 0.624 120.989 120.400 -0.059 0.000 2.026 13 K HA -0.202 4.111 4.320 -0.012 0.000 0.208 13 K C 2.125 178.689 176.600 -0.059 0.000 1.048 13 K CA 1.436 57.696 56.287 -0.045 0.000 0.929 13 K CB -0.131 32.358 32.500 -0.018 0.000 0.713 13 K HN 0.165 nan 8.250 nan 0.000 0.439 14 R N -0.233 120.223 120.500 -0.074 0.000 2.159 14 R HA -0.149 4.183 4.340 -0.012 0.000 0.237 14 R C 0.971 177.124 176.300 -0.245 0.000 1.131 14 R CA 1.750 57.758 56.100 -0.152 0.000 0.982 14 R CB -0.160 30.027 30.300 -0.188 0.000 0.868 14 R HN 0.391 nan 8.270 nan 0.000 0.453 15 H N -1.484 117.510 119.070 -0.127 0.000 2.536 15 H HA 0.217 4.765 4.556 -0.014 0.000 0.276 15 H C 0.761 175.975 175.328 -0.190 0.000 1.019 15 H CA 0.662 56.615 56.048 -0.158 0.000 1.159 15 H CB 0.882 30.526 29.762 -0.197 0.000 1.373 15 H HN 0.535 nan 8.280 nan 0.000 0.584 16 G N 0.494 109.247 108.800 -0.079 0.000 2.137 16 G HA2 -0.277 3.675 3.960 -0.012 0.000 0.237 16 G HA3 -0.277 3.675 3.960 -0.012 0.000 0.237 16 G C 0.876 175.701 174.900 -0.124 0.000 1.002 16 G CA 0.396 45.452 45.100 -0.073 0.000 0.702 16 G HN 0.446 nan 8.290 nan 0.000 0.515 17 L N -0.161 120.920 121.223 -0.236 0.000 2.375 17 L HA 0.160 4.492 4.340 -0.012 0.000 0.215 17 L C 1.307 178.103 176.870 -0.124 0.000 1.108 17 L CA 0.302 54.888 54.840 -0.424 0.000 0.830 17 L CB -0.013 41.512 42.059 -0.890 0.000 0.959 17 L HN 0.260 nan 8.230 nan 0.000 0.457 18 D N 1.263 121.661 120.400 -0.003 0.000 2.389 18 D HA -0.075 4.557 4.640 -0.012 0.000 0.263 18 D C 0.551 176.946 176.300 0.160 0.000 1.255 18 D CA 0.551 54.619 54.000 0.113 0.000 0.914 18 D CB 0.159 41.003 40.800 0.073 0.000 1.116 18 D HN 0.060 nan 8.370 nan 0.000 0.502 19 N N 2.290 121.136 118.700 0.244 0.000 2.878 19 N HA -0.295 4.437 4.740 -0.012 0.000 0.247 19 N C -0.708 174.941 175.510 0.232 0.000 1.021 19 N CA 0.312 53.487 53.050 0.209 0.000 0.873 19 N CB -1.823 36.730 38.487 0.110 0.000 1.128 19 N HN 0.548 nan 8.380 nan 0.000 0.571 20 Y N 2.644 123.067 120.300 0.205 0.000 2.650 20 Y HA 0.036 4.579 4.550 -0.011 0.000 0.331 20 Y C 1.330 177.408 175.900 0.297 0.000 1.165 20 Y CA 0.587 58.791 58.100 0.173 0.000 1.473 20 Y CB 0.395 38.890 38.460 0.059 0.000 1.224 20 Y HN 0.040 nan 8.280 nan 0.000 0.533 21 R N 3.824 124.173 120.500 -0.252 0.000 3.758 21 R HA -0.208 4.124 4.340 -0.012 0.000 0.299 21 R C 0.992 177.278 176.300 -0.023 0.000 1.182 21 R CA 1.009 57.054 56.100 -0.093 0.000 0.809 21 R CB -2.136 28.230 30.300 0.111 0.000 1.249 21 R HN 1.452 nan 8.270 nan 0.000 0.497 22 G N -1.515 107.262 108.800 -0.039 0.000 2.176 22 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.253 22 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.253 22 G C -0.236 174.533 174.900 -0.219 0.000 0.979 22 G CA 0.420 45.431 45.100 -0.149 0.000 0.641 22 G HN 0.349 nan 8.290 nan 0.000 0.530 23 Y N 2.454 122.819 120.300 0.108 0.000 2.404 23 Y HA 0.529 5.071 4.550 -0.012 0.000 0.344 23 Y C 1.247 177.259 175.900 0.186 0.000 0.970 23 Y CA -0.269 57.871 58.100 0.067 0.000 1.180 23 Y CB 1.123 39.496 38.460 -0.144 0.000 1.138 23 Y HN 0.375 nan 8.280 nan 0.000 0.510 24 S N 2.408 118.251 115.700 0.239 0.000 2.576 24 S HA -0.034 4.429 4.470 -0.012 0.000 0.272 24 S C 1.191 175.978 174.600 0.310 0.000 1.352 24 S CA -0.732 57.607 58.200 0.233 0.000 1.021 24 S CB 0.733 64.031 63.200 0.163 0.000 0.887 24 S HN 0.754 nan 8.310 nan 0.000 0.542 25 L N 2.850 124.243 121.223 0.282 0.000 2.081 25 L HA 0.031 4.363 4.340 -0.012 0.000 0.212 25 L C 2.471 179.501 176.870 0.267 0.000 1.080 25 L CA 2.473 57.490 54.840 0.295 0.000 0.754 25 L CB -1.604 40.559 42.059 0.173 0.000 0.893 25 L HN 1.021 nan 8.230 nan 0.000 0.433 26 G N -0.961 107.979 108.800 0.233 0.000 2.450 26 G HA2 -0.319 3.634 3.960 -0.012 0.000 0.220 26 G HA3 -0.319 3.634 3.960 -0.012 0.000 0.220 26 G C 1.500 176.527 174.900 0.212 0.000 1.130 26 G CA 0.866 46.124 45.100 0.263 0.000 0.760 26 G HN 0.495 nan 8.290 nan 0.000 0.557 27 N N 0.098 118.891 118.700 0.156 0.000 2.142 27 N HA -0.104 4.628 4.740 -0.012 0.000 0.186 27 N C 1.984 177.363 175.510 -0.218 0.000 1.023 27 N CA 1.176 54.255 53.050 0.049 0.000 0.852 27 N CB -0.270 38.188 38.487 -0.049 0.000 0.998 27 N HN 0.586 nan 8.380 nan 0.000 0.424 28 W N 1.156 122.392 121.300 -0.107 0.000 2.388 28 W HA -0.023 4.630 4.660 -0.013 0.000 0.294 28 W C 2.339 178.719 176.519 -0.230 0.000 1.212 28 W CA 0.082 57.275 57.345 -0.254 0.000 1.271 28 W CB -0.682 28.637 29.460 -0.235 0.000 1.126 28 W HN -0.195 nan 8.180 nan 0.000 0.535 29 V N -0.535 119.413 119.914 0.057 0.000 2.358 29 V HA -0.315 3.797 4.120 -0.012 0.000 0.246 29 V C 2.162 178.074 176.094 -0.304 0.000 1.047 29 V CA 1.690 63.986 62.300 -0.008 0.000 1.035 29 V CB -1.119 30.766 31.823 0.102 0.000 0.658 29 V HN 0.416 nan 8.190 nan 0.000 0.452 30 c N 0.428 118.706 118.600 -0.536 0.000 2.429 30 c HA -0.092 4.471 4.570 -0.012 0.000 0.277 30 c C 3.099 176.876 174.090 -0.522 0.000 1.262 30 c CA 0.907 56.631 56.329 -1.008 0.000 1.733 30 c CB -1.170 41.001 42.510 -0.565 0.000 2.010 30 c HN 0.579 nan 8.230 nan 0.000 0.483 31 A N 0.370 123.045 122.820 -0.241 0.000 1.902 31 A HA 0.072 4.385 4.320 -0.012 0.000 0.217 31 A C 2.473 179.909 177.584 -0.247 0.000 1.181 31 A CA 2.329 54.255 52.037 -0.185 0.000 0.623 31 A CB -1.186 17.578 19.000 -0.393 0.000 0.818 31 A HN 0.844 nan 8.150 nan 0.000 0.443 32 A N -0.065 122.606 122.820 -0.247 0.000 1.902 32 A HA -0.147 4.166 4.320 -0.012 0.000 0.217 32 A C 2.061 179.445 177.584 -0.334 0.000 1.181 32 A CA 2.382 54.323 52.037 -0.160 0.000 0.623 32 A CB -0.437 18.568 19.000 0.009 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 K N -0.564 119.410 120.400 -0.709 0.000 2.009 33 K HA -0.134 4.178 4.320 -0.012 0.000 0.210 33 K C 1.275 177.317 176.600 -0.930 0.000 1.049 33 K CA 2.008 57.461 56.287 -1.390 0.000 0.929 33 K CB -0.624 30.767 32.500 -1.848 0.000 0.714 33 K HN 0.361 nan 8.250 nan 0.000 0.440 34 F N 1.014 120.728 119.950 -0.394 0.000 2.615 34 F HA 0.138 4.659 4.527 -0.010 0.000 0.297 34 F C 2.063 177.783 175.800 -0.133 0.000 1.124 34 F CA 0.514 58.381 58.000 -0.222 0.000 1.451 34 F CB -0.035 38.865 39.000 -0.165 0.000 1.103 34 F HN 0.087 nan 8.300 nan 0.000 0.569 35 E N -0.311 119.889 120.200 0.001 0.000 2.086 35 E HA -0.042 4.301 4.350 -0.012 0.000 0.190 35 E C 1.931 178.540 176.600 0.015 0.000 0.975 35 E CA 1.546 57.972 56.400 0.044 0.000 0.813 35 E CB -0.208 29.523 29.700 0.052 0.000 0.768 35 E HN 0.386 nan 8.360 nan 0.000 0.457 36 S N -0.681 114.992 115.700 -0.045 0.000 2.787 36 S HA 0.101 4.564 4.470 -0.012 0.000 0.255 36 S C 0.454 175.018 174.600 -0.059 0.000 1.051 36 S CA 0.147 58.335 58.200 -0.021 0.000 1.124 36 S CB 0.237 63.452 63.200 0.026 0.000 1.104 36 S HN 0.069 nan 8.310 nan 0.000 0.623 37 N N 1.121 119.697 118.700 -0.206 0.000 2.735 37 N HA -0.222 4.511 4.740 -0.012 0.000 0.248 37 N C -0.431 174.995 175.510 -0.141 0.000 1.083 37 N CA 0.896 53.765 53.050 -0.301 0.000 0.703 37 N CB -2.377 36.036 38.487 -0.123 0.000 1.005 37 N HN 0.561 nan 8.380 nan 0.000 0.550 38 F N -3.806 116.122 119.950 -0.037 0.000 2.953 38 F HA -0.270 4.250 4.527 -0.012 0.000 0.292 38 F C 0.767 176.633 175.800 0.110 0.000 0.747 38 F CA 0.773 58.787 58.000 0.022 0.000 1.222 38 F CB -2.107 36.929 39.000 0.060 0.000 1.457 38 F HN 0.434 nan 8.300 nan 0.000 0.383 39 N N 0.804 119.636 118.700 0.220 0.000 2.437 39 N HA 0.310 5.043 4.740 -0.012 0.000 0.259 39 N C 1.155 176.760 175.510 0.157 0.000 0.983 39 N CA 0.546 53.701 53.050 0.174 0.000 0.937 39 N CB 1.239 39.789 38.487 0.106 0.000 1.122 39 N HN 0.188 nan 8.380 nan 0.000 0.499 40 T N 0.789 115.454 114.554 0.185 0.000 2.929 40 T HA -0.136 4.206 4.350 -0.012 0.000 0.271 40 T C 0.979 175.751 174.700 0.120 0.000 1.085 40 T CA 1.219 63.414 62.100 0.158 0.000 1.125 40 T CB -0.096 68.880 68.868 0.180 0.000 0.874 40 T HN 0.591 nan 8.240 nan 0.000 0.494 41 Q N 0.796 120.656 119.800 0.101 0.000 2.360 41 Q HA 0.456 4.788 4.340 -0.012 0.000 0.202 41 Q C 0.818 176.863 176.000 0.074 0.000 0.915 41 Q CA -0.189 55.666 55.803 0.088 0.000 0.943 41 Q CB 0.139 28.918 28.738 0.068 0.000 1.064 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 1.815 124.676 122.820 0.068 0.000 2.511 42 A HA 0.276 4.588 4.320 -0.012 0.000 0.242 42 A C 0.386 177.971 177.584 0.001 0.000 1.069 42 A CA 0.282 52.341 52.037 0.036 0.000 0.763 42 A CB 0.131 19.153 19.000 0.037 0.000 1.001 42 A HN 0.226 nan 8.150 nan 0.000 0.498 43 T N 0.213 114.734 114.554 -0.055 0.000 2.909 43 T HA 0.695 5.037 4.350 -0.012 0.000 0.299 43 T C -0.876 173.738 174.700 -0.144 0.000 1.073 43 T CA -0.959 61.030 62.100 -0.186 0.000 0.999 43 T CB 1.436 70.169 68.868 -0.226 0.000 1.098 43 T HN 0.592 nan 8.240 nan 0.000 0.477 44 N N 0.212 118.800 118.700 -0.185 0.000 2.425 44 N HA 0.543 5.275 4.740 -0.012 0.000 0.289 44 N C -1.336 174.108 175.510 -0.109 0.000 1.074 44 N CA -0.805 52.184 53.050 -0.102 0.000 0.905 44 N CB 2.094 40.554 38.487 -0.046 0.000 1.586 44 N HN 0.538 nan 8.380 nan 0.000 0.490 45 R N 1.371 121.828 120.500 -0.072 0.000 2.390 45 R HA 0.383 4.715 4.340 -0.012 0.000 0.291 45 R C -0.777 175.510 176.300 -0.021 0.000 1.070 45 R CA -0.165 55.906 56.100 -0.049 0.000 1.014 45 R CB 0.107 30.388 30.300 -0.032 0.000 1.007 45 R HN 0.608 nan 8.270 nan 0.000 0.466 46 N N -0.208 118.487 118.700 -0.008 0.000 2.477 46 N HA 0.160 4.892 4.740 -0.012 0.000 0.284 46 N C 0.524 176.037 175.510 0.006 0.000 1.182 46 N CA -0.222 52.833 53.050 0.007 0.000 0.949 46 N CB 1.441 39.942 38.487 0.023 0.000 1.204 46 N HN 0.713 nan 8.380 nan 0.000 0.526 47 T N -2.653 111.907 114.554 0.009 0.000 2.881 47 T HA -0.198 4.145 4.350 -0.012 0.000 0.270 47 T C 1.099 175.800 174.700 0.003 0.000 1.068 47 T CA 1.247 63.350 62.100 0.005 0.000 1.131 47 T CB -0.343 68.529 68.868 0.007 0.000 0.871 47 T HN 0.685 nan 8.240 nan 0.000 0.479 48 D N 1.359 121.762 120.400 0.005 0.000 2.378 48 D HA 0.171 4.804 4.640 -0.012 0.000 0.227 48 D C 1.691 177.984 176.300 -0.012 0.000 1.012 48 D CA 0.731 54.729 54.000 -0.004 0.000 0.905 48 D CB -0.819 39.980 40.800 -0.002 0.000 0.895 48 D HN 0.640 nan 8.370 nan 0.000 0.532 49 G N -0.044 108.752 108.800 -0.006 0.000 2.213 49 G HA2 -0.288 3.664 3.960 -0.012 0.000 0.236 49 G HA3 -0.288 3.664 3.960 -0.012 0.000 0.236 49 G C 0.469 175.370 174.900 0.003 0.000 0.991 49 G CA 0.425 45.522 45.100 -0.006 0.000 0.629 49 G HN 0.828 nan 8.290 nan 0.000 0.517 50 S N -0.295 115.408 115.700 0.005 0.000 2.645 50 S HA 0.746 5.209 4.470 -0.012 0.000 0.266 50 S C -0.036 174.588 174.600 0.040 0.000 1.258 50 S CA 0.693 58.911 58.200 0.030 0.000 0.990 50 S CB 2.036 65.251 63.200 0.025 0.000 0.967 50 S HN 0.727 nan 8.310 nan 0.000 0.556 51 T N 1.281 115.883 114.554 0.081 0.000 2.893 51 T HA 0.462 4.805 4.350 -0.012 0.000 0.293 51 T C -1.609 173.046 174.700 -0.075 0.000 1.027 51 T CA -0.712 61.352 62.100 -0.060 0.000 0.988 51 T CB 1.441 70.204 68.868 -0.175 0.000 1.043 51 T HN 0.619 nan 8.240 nan 0.000 0.461 52 D N 1.496 121.783 120.400 -0.189 0.000 2.177 52 D HA 0.432 5.064 4.640 -0.012 0.000 0.247 52 D C -0.921 175.217 176.300 -0.270 0.000 1.063 52 D CA 0.045 54.013 54.000 -0.053 0.000 0.867 52 D CB 1.015 41.828 40.800 0.021 0.000 1.168 52 D HN 0.408 nan 8.370 nan 0.000 0.445 53 Y N 0.209 120.570 120.300 0.103 0.000 2.425 53 Y HA 0.502 5.044 4.550 -0.014 0.000 0.344 53 Y C 1.104 177.056 175.900 0.087 0.000 0.969 53 Y CA -0.424 57.728 58.100 0.086 0.000 1.052 53 Y CB 2.123 40.631 38.460 0.080 0.000 1.215 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.824 110.750 108.800 0.210 0.000 2.693 54 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.226 54 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.226 54 G C 0.588 175.554 174.900 0.111 0.000 1.354 54 G CA 0.048 45.240 45.100 0.153 0.000 0.873 54 G HN 0.800 nan 8.290 nan 0.000 0.562 55 I N -0.159 120.462 120.570 0.085 0.000 2.248 55 I HA -0.045 4.117 4.170 -0.012 0.000 0.248 55 I C 2.155 178.286 176.117 0.023 0.000 1.107 55 I CA 2.106 63.435 61.300 0.049 0.000 1.373 55 I CB -0.125 37.872 38.000 -0.005 0.000 1.055 55 I HN 0.409 nan 8.210 nan 0.000 0.418 56 L N 0.301 121.556 121.223 0.054 0.000 2.769 56 L HA 0.210 4.543 4.340 -0.012 0.000 0.240 56 L C 0.092 177.142 176.870 0.300 0.000 1.163 56 L CA -0.157 54.730 54.840 0.078 0.000 0.962 56 L CB 0.002 42.082 42.059 0.035 0.000 1.258 56 L HN 0.175 nan 8.230 nan 0.000 0.513 57 Q N 1.155 121.087 119.800 0.220 0.000 2.443 57 Q HA -0.189 4.144 4.340 -0.012 0.000 0.337 57 Q C -0.153 176.011 176.000 0.273 0.000 1.401 57 Q CA 0.975 56.913 55.803 0.224 0.000 0.943 57 Q CB -1.604 27.250 28.738 0.192 0.000 1.177 57 Q HN 0.505 nan 8.270 nan 0.000 0.394 58 I N 1.114 121.853 120.570 0.280 0.000 2.496 58 I HA 0.044 4.207 4.170 -0.012 0.000 0.285 58 I C 1.325 177.644 176.117 0.337 0.000 1.080 58 I CA 0.051 61.499 61.300 0.247 0.000 1.404 58 I CB 0.514 38.630 38.000 0.194 0.000 1.403 58 I HN 0.180 nan 8.210 nan 0.000 0.539 59 N N 3.815 122.739 118.700 0.374 0.000 2.529 59 N HA 0.004 4.737 4.740 -0.012 0.000 0.278 59 N C 0.993 176.738 175.510 0.392 0.000 1.146 59 N CA -0.057 53.224 53.050 0.385 0.000 0.980 59 N CB 1.252 39.954 38.487 0.358 0.000 1.124 59 N HN 0.711 nan 8.380 nan 0.000 0.458 60 S N 3.233 119.112 115.700 0.300 0.000 2.489 60 S HA -0.080 4.382 4.470 -0.012 0.000 0.228 60 S C 1.735 176.344 174.600 0.014 0.000 0.995 60 S CA 0.284 58.594 58.200 0.184 0.000 0.934 60 S CB 0.014 63.356 63.200 0.236 0.000 0.771 60 S HN 0.710 nan 8.310 nan 0.000 0.522 61 R N -0.274 120.196 120.500 -0.050 0.000 2.115 61 R HA 0.009 4.341 4.340 -0.012 0.000 0.230 61 R C 1.093 177.005 176.300 -0.645 0.000 1.111 61 R CA 1.701 57.588 56.100 -0.356 0.000 0.976 61 R CB -0.115 29.932 30.300 -0.422 0.000 0.870 61 R HN 0.624 nan 8.270 nan 0.000 0.445 62 W N -3.040 118.080 121.300 -0.300 0.000 3.231 62 W HA 0.254 4.906 4.660 -0.013 0.000 0.234 62 W C 1.029 177.090 176.519 -0.763 0.000 1.099 62 W CA -0.773 56.172 57.345 -0.666 0.000 1.467 62 W CB -0.085 28.680 29.460 -1.158 0.000 0.800 62 W HN -0.011 nan 8.180 nan 0.000 0.739 63 W N 0.202 121.623 121.300 0.202 0.000 2.808 63 W HA 0.265 4.918 4.660 -0.012 0.000 0.266 63 W C 0.835 177.386 176.519 0.053 0.000 1.247 63 W CA 0.191 57.606 57.345 0.116 0.000 1.440 63 W CB -0.194 29.327 29.460 0.101 0.000 1.040 63 W HN -0.292 nan 8.180 nan 0.000 0.606 64 c N -0.812 117.897 118.600 0.181 0.000 3.241 64 c HA 0.642 5.204 4.570 -0.012 0.000 0.312 64 c C -0.707 173.375 174.090 -0.013 0.000 1.350 64 c CA -1.361 55.007 56.329 0.064 0.000 1.415 64 c CB 1.043 43.563 42.510 0.017 0.000 1.770 64 c HN 0.139 nan 8.230 nan 0.000 0.466 65 N N 0.990 119.660 118.700 -0.051 0.000 2.425 65 N HA 0.460 5.192 4.740 -0.012 0.000 0.268 65 N C 0.044 175.495 175.510 -0.098 0.000 0.991 65 N CA -0.071 52.941 53.050 -0.063 0.000 0.931 65 N CB 1.008 39.467 38.487 -0.047 0.000 1.130 65 N HN 0.858 nan 8.380 nan 0.000 0.493 66 D N 2.166 122.521 120.400 -0.075 0.000 2.469 66 D HA 0.186 4.819 4.640 -0.012 0.000 0.213 66 D C 1.047 177.339 176.300 -0.014 0.000 1.135 66 D CA 0.147 54.109 54.000 -0.064 0.000 0.834 66 D CB -0.403 40.390 40.800 -0.012 0.000 1.009 66 D HN 0.669 nan 8.370 nan 0.000 0.507 67 G N 2.129 110.916 108.800 -0.021 0.000 2.175 67 G HA2 -0.387 3.565 3.960 -0.012 0.000 0.265 67 G HA3 -0.387 3.565 3.960 -0.012 0.000 0.265 67 G C 0.831 175.727 174.900 -0.006 0.000 0.979 67 G CA 0.639 45.730 45.100 -0.015 0.000 0.663 67 G HN 0.678 nan 8.290 nan 0.000 0.533 68 R N -1.418 119.084 120.500 0.004 0.000 2.563 68 R HA 0.381 4.714 4.340 -0.012 0.000 0.443 68 R C -0.355 175.945 176.300 -0.001 0.000 0.956 68 R CA 0.234 56.338 56.100 0.007 0.000 1.141 68 R CB -0.018 30.297 30.300 0.025 0.000 1.553 68 R HN 0.144 nan 8.270 nan 0.000 0.577 69 T N 3.009 117.553 114.554 -0.018 0.000 3.060 69 T HA 0.347 4.690 4.350 -0.012 0.000 0.367 69 T C -2.636 172.020 174.700 -0.073 0.000 1.229 69 T CA -1.510 60.565 62.100 -0.041 0.000 1.104 69 T CB 1.579 70.423 68.868 -0.040 0.000 1.083 69 T HN 0.015 nan 8.240 nan 0.000 0.524 70 P HA 0.230 nan 4.420 nan 0.000 0.261 70 P C 1.035 178.269 177.300 -0.110 0.000 1.183 70 P CA 0.855 63.910 63.100 -0.075 0.000 0.761 70 P CB 0.243 31.907 31.700 -0.059 0.000 0.785 71 G N 2.044 110.776 108.800 -0.113 0.000 2.198 71 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.257 71 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.257 71 G C 0.205 174.970 174.900 -0.225 0.000 1.042 71 G CA 0.179 45.192 45.100 -0.146 0.000 0.791 71 G HN 0.759 nan 8.290 nan 0.000 0.502 72 S N -1.187 114.380 115.700 -0.221 0.000 2.617 72 S HA 0.831 5.293 4.470 -0.012 0.000 0.283 72 S C 0.222 174.674 174.600 -0.247 0.000 1.189 72 S CA -0.816 57.200 58.200 -0.308 0.000 1.036 72 S CB 2.207 65.258 63.200 -0.249 0.000 1.014 72 S HN 0.508 nan 8.310 nan 0.000 0.522 73 R N 1.141 121.461 120.500 -0.299 0.000 2.536 73 R HA 0.453 4.785 4.340 -0.012 0.000 0.279 73 R C -0.249 175.976 176.300 -0.125 0.000 1.001 73 R CA -0.497 55.504 56.100 -0.164 0.000 1.027 73 R CB 0.454 30.695 30.300 -0.098 0.000 1.096 73 R HN 0.717 nan 8.270 nan 0.000 0.502 74 N N 2.711 121.374 118.700 -0.063 0.000 2.990 74 N HA 0.118 4.851 4.740 -0.012 0.000 0.288 74 N C 0.164 175.688 175.510 0.024 0.000 1.624 74 N CA -0.046 52.993 53.050 -0.018 0.000 0.961 74 N CB 0.225 38.703 38.487 -0.015 0.000 1.259 74 N HN 0.609 nan 8.380 nan 0.000 0.489 75 L N -0.630 120.604 121.223 0.018 0.000 2.187 75 L HA -0.138 4.195 4.340 -0.012 0.000 0.213 75 L C 1.389 178.381 176.870 0.204 0.000 1.100 75 L CA 0.885 55.776 54.840 0.085 0.000 0.765 75 L CB -0.217 41.823 42.059 -0.033 0.000 0.904 75 L HN 0.465 nan 8.230 nan 0.000 0.437 76 c N -0.895 117.854 118.600 0.248 0.000 2.697 76 c HA 0.091 4.654 4.570 -0.012 0.000 0.267 76 c C 1.294 175.447 174.090 0.104 0.000 1.278 76 c CA -0.501 55.945 56.329 0.196 0.000 1.708 76 c CB -1.688 40.948 42.510 0.209 0.000 1.860 76 c HN 0.635 nan 8.230 nan 0.000 0.589 77 N N 1.402 120.150 118.700 0.081 0.000 2.696 77 N HA -0.192 4.541 4.740 -0.012 0.000 0.256 77 N C -0.753 174.774 175.510 0.027 0.000 1.031 77 N CA 0.747 53.823 53.050 0.042 0.000 0.730 77 N CB -0.826 37.684 38.487 0.037 0.000 0.894 77 N HN 0.764 nan 8.380 nan 0.000 0.544 78 I N -3.798 116.785 120.570 0.022 0.000 2.984 78 I HA 0.620 4.783 4.170 -0.012 0.000 0.303 78 I C -3.018 173.083 176.117 -0.025 0.000 1.381 78 I CA -2.257 59.044 61.300 0.001 0.000 0.988 78 I CB 2.194 40.196 38.000 0.004 0.000 1.307 78 I HN -0.236 nan 8.210 nan 0.000 0.460 79 P HA 0.278 nan 4.420 nan 0.000 0.279 79 P C 0.275 177.490 177.300 -0.142 0.000 1.239 79 P CA -0.437 62.613 63.100 -0.083 0.000 0.789 79 P CB 0.994 32.655 31.700 -0.066 0.000 0.933 80 c N 0.847 119.284 118.600 -0.272 0.000 2.411 80 c HA -0.146 4.417 4.570 -0.012 0.000 0.279 80 c C 2.715 176.563 174.090 -0.404 0.000 1.288 80 c CA 1.819 57.835 56.329 -0.523 0.000 1.764 80 c CB -1.839 39.903 42.510 -1.279 0.000 1.974 80 c HN 0.694 nan 8.230 nan 0.000 0.498 81 S N 2.006 117.558 115.700 -0.246 0.000 2.419 81 S HA -0.138 4.325 4.470 -0.012 0.000 0.235 81 S C 1.927 176.508 174.600 -0.031 0.000 1.019 81 S CA 1.362 59.513 58.200 -0.080 0.000 0.982 81 S CB -0.538 62.641 63.200 -0.036 0.000 0.789 81 S HN 0.663 nan 8.310 nan 0.000 0.490 82 A N 1.772 124.563 122.820 -0.047 0.000 2.019 82 A HA 0.179 4.492 4.320 -0.012 0.000 0.219 82 A C 2.135 179.718 177.584 -0.001 0.000 1.164 82 A CA 1.137 53.163 52.037 -0.019 0.000 0.644 82 A CB -0.757 18.229 19.000 -0.023 0.000 0.805 82 A HN 0.593 nan 8.150 nan 0.000 0.449 83 L N -0.835 120.389 121.223 0.002 0.000 2.552 83 L HA 0.058 4.390 4.340 -0.012 0.000 0.227 83 L C 1.416 178.337 176.870 0.086 0.000 1.146 83 L CA 0.207 55.074 54.840 0.045 0.000 0.858 83 L CB -0.198 41.909 42.059 0.080 0.000 0.969 83 L HN 0.352 nan 8.230 nan 0.000 0.451 84 L N -1.691 119.585 121.223 0.088 0.000 2.640 84 L HA 0.142 4.474 4.340 -0.012 0.000 0.230 84 L C 1.362 178.281 176.870 0.081 0.000 1.123 84 L CA -0.195 54.709 54.840 0.108 0.000 0.900 84 L CB 0.152 42.288 42.059 0.128 0.000 1.146 84 L HN 0.073 nan 8.230 nan 0.000 0.484 85 S N 0.109 115.845 115.700 0.060 0.000 2.576 85 S HA -0.029 4.434 4.470 -0.012 0.000 0.272 85 S C 1.555 176.199 174.600 0.074 0.000 1.352 85 S CA 0.232 58.462 58.200 0.051 0.000 1.021 85 S CB 0.991 64.211 63.200 0.032 0.000 0.887 85 S HN 0.407 nan 8.310 nan 0.000 0.542 86 S N 1.517 117.253 115.700 0.061 0.000 2.453 86 S HA -0.025 4.437 4.470 -0.012 0.000 0.231 86 S C 0.367 175.044 174.600 0.128 0.000 1.005 86 S CA 0.414 58.657 58.200 0.072 0.000 0.949 86 S CB -0.306 62.894 63.200 -0.001 0.000 0.774 86 S HN 0.779 nan 8.310 nan 0.000 0.510 87 D N 1.918 122.370 120.400 0.086 0.000 2.313 87 D HA 0.216 4.849 4.640 -0.012 0.000 0.239 87 D C 1.056 177.369 176.300 0.021 0.000 1.142 87 D CA -0.776 53.272 54.000 0.079 0.000 0.847 87 D CB 0.747 41.577 40.800 0.050 0.000 1.082 87 D HN 0.413 nan 8.370 nan 0.000 0.480 88 I N 0.861 121.411 120.570 -0.033 0.000 3.444 88 I HA -0.040 4.123 4.170 -0.012 0.000 0.287 88 I C 1.186 177.097 176.117 -0.344 0.000 1.302 88 I CA -0.042 61.146 61.300 -0.186 0.000 1.368 88 I CB -0.325 37.500 38.000 -0.291 0.000 1.048 88 I HN 0.123 nan 8.210 nan 0.000 0.487 89 T N 2.118 116.459 114.554 -0.355 0.000 2.624 89 T HA -0.282 4.060 4.350 -0.012 0.000 0.268 89 T C 2.163 176.738 174.700 -0.209 0.000 1.041 89 T CA 2.320 64.212 62.100 -0.347 0.000 1.159 89 T CB -0.399 68.420 68.868 -0.082 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.434 90 A N 1.036 123.784 122.820 -0.119 0.000 1.902 90 A HA -0.109 4.203 4.320 -0.012 0.000 0.217 90 A C 2.652 180.183 177.584 -0.089 0.000 1.181 90 A CA 2.094 54.085 52.037 -0.077 0.000 0.623 90 A CB -0.923 18.055 19.000 -0.038 0.000 0.818 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.673 114.965 115.700 -0.104 0.000 2.368 91 S HA -0.111 4.352 4.470 -0.012 0.000 0.225 91 S C 1.916 176.420 174.600 -0.160 0.000 1.030 91 S CA 1.360 59.506 58.200 -0.090 0.000 0.999 91 S CB -0.382 62.772 63.200 -0.076 0.000 0.844 91 S HN 0.345 nan 8.310 nan 0.000 0.459 92 V N 2.861 122.616 119.914 -0.265 0.000 2.295 92 V HA -0.166 3.946 4.120 -0.012 0.000 0.246 92 V C 2.129 178.036 176.094 -0.311 0.000 1.049 92 V CA 1.594 63.679 62.300 -0.359 0.000 1.024 92 V CB -0.781 30.765 31.823 -0.460 0.000 0.648 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.549 118.017 118.700 -0.224 0.000 2.104 93 N HA -0.191 4.542 4.740 -0.012 0.000 0.190 93 N C 1.844 177.275 175.510 -0.132 0.000 1.024 93 N CA 1.807 54.756 53.050 -0.168 0.000 0.853 93 N CB -0.910 37.519 38.487 -0.096 0.000 1.008 93 N HN 0.558 nan 8.380 nan 0.000 0.424 94 c N 0.825 119.367 118.600 -0.098 0.000 2.440 94 c HA 0.177 4.740 4.570 -0.012 0.000 0.278 94 c C 2.727 176.737 174.090 -0.134 0.000 1.295 94 c CA 0.868 57.157 56.329 -0.067 0.000 1.738 94 c CB -1.229 41.274 42.510 -0.012 0.000 1.987 94 c HN 0.465 nan 8.230 nan 0.000 0.492 95 A N 0.286 123.046 122.820 -0.100 0.000 1.933 95 A HA -0.175 4.138 4.320 -0.012 0.000 0.218 95 A C 2.195 179.774 177.584 -0.009 0.000 1.175 95 A CA 1.749 53.813 52.037 0.045 0.000 0.628 95 A CB -0.551 18.460 19.000 0.017 0.000 0.814 95 A HN 0.756 nan 8.150 nan 0.000 0.444 96 K N -0.207 120.062 120.400 -0.219 0.000 2.097 96 K HA -0.131 4.181 4.320 -0.012 0.000 0.206 96 K C 2.035 178.648 176.600 0.021 0.000 1.049 96 K CA 1.628 57.761 56.287 -0.256 0.000 0.933 96 K CB -0.142 32.018 32.500 -0.567 0.000 0.717 96 K HN 0.432 nan 8.250 nan 0.000 0.442 97 K N 0.627 121.006 120.400 -0.035 0.000 2.097 97 K HA -0.046 4.267 4.320 -0.012 0.000 0.205 97 K C 2.096 178.645 176.600 -0.086 0.000 1.050 97 K CA 1.017 57.316 56.287 0.020 0.000 0.938 97 K CB -0.062 32.485 32.500 0.077 0.000 0.718 97 K HN 0.087 nan 8.250 nan 0.000 0.442 98 I N 0.413 120.753 120.570 -0.383 0.000 2.142 98 I HA -0.264 3.899 4.170 -0.012 0.000 0.240 98 I C 2.290 178.262 176.117 -0.242 0.000 1.078 98 I CA 0.999 61.881 61.300 -0.697 0.000 1.343 98 I CB -0.268 37.085 38.000 -1.078 0.000 1.046 98 I HN -0.026 nan 8.210 nan 0.000 0.405 99 V N -0.021 119.913 119.914 0.033 0.000 2.867 99 V HA -0.200 3.912 4.120 -0.012 0.000 0.260 99 V C 2.100 178.290 176.094 0.159 0.000 1.099 99 V CA 2.034 64.432 62.300 0.164 0.000 1.122 99 V CB -0.132 31.943 31.823 0.420 0.000 0.708 99 V HN 0.378 nan 8.190 nan 0.000 0.490 100 S N -0.770 115.024 115.700 0.156 0.000 2.548 100 S HA -0.031 4.431 4.470 -0.012 0.000 0.215 100 S C 1.386 176.039 174.600 0.088 0.000 0.976 100 S CA 0.644 58.926 58.200 0.136 0.000 0.908 100 S CB -0.069 63.228 63.200 0.162 0.000 0.781 100 S HN 0.739 nan 8.310 nan 0.000 0.519 101 D N 0.924 121.365 120.400 0.069 0.000 2.351 101 D HA 0.053 4.686 4.640 -0.012 0.000 0.216 101 D C 1.485 177.804 176.300 0.032 0.000 0.968 101 D CA 1.300 55.342 54.000 0.070 0.000 0.899 101 D CB -0.070 40.798 40.800 0.114 0.000 0.907 101 D HN 0.459 nan 8.370 nan 0.000 0.514 102 G N -0.456 108.362 108.800 0.030 0.000 2.796 102 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.198 102 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.198 102 G C 0.980 175.895 174.900 0.025 0.000 1.062 102 G CA 0.022 45.135 45.100 0.022 0.000 0.752 102 G HN 0.186 nan 8.290 nan 0.000 0.487 103 N N 2.212 120.916 118.700 0.007 0.000 2.322 103 N HA 0.394 5.127 4.740 -0.012 0.000 0.194 103 N C 1.578 177.111 175.510 0.038 0.000 1.126 103 N CA 1.658 54.721 53.050 0.020 0.000 0.845 103 N CB 0.364 38.847 38.487 -0.006 0.000 0.976 103 N HN 1.383 nan 8.380 nan 0.000 0.475 104 G N 1.671 110.495 108.800 0.039 0.000 2.566 104 G HA2 -0.354 3.598 3.960 -0.012 0.000 0.280 104 G HA3 -0.354 3.598 3.960 -0.012 0.000 0.280 104 G C 0.776 175.558 174.900 -0.196 0.000 1.225 104 G CA 0.341 45.464 45.100 0.039 0.000 0.966 104 G HN 0.257 nan 8.290 nan 0.000 0.560 105 M N 1.578 120.799 119.600 -0.632 0.000 2.659 105 M HA 0.043 4.516 4.480 -0.012 0.000 0.243 105 M C 1.912 178.103 176.300 -0.182 0.000 1.111 105 M CA 0.422 55.223 55.300 -0.832 0.000 1.070 105 M CB -0.344 30.825 32.600 -2.386 0.000 1.525 105 M HN 0.456 nan 8.290 nan 0.000 0.517 106 N N 1.039 119.781 118.700 0.070 0.000 2.520 106 N HA -0.050 4.682 4.740 -0.012 0.000 0.185 106 N C 1.606 177.188 175.510 0.121 0.000 1.068 106 N CA 0.893 54.117 53.050 0.290 0.000 0.911 106 N CB 0.010 38.636 38.487 0.232 0.000 0.961 106 N HN 0.350 nan 8.380 nan 0.000 0.446 107 A N 0.149 122.932 122.820 -0.062 0.000 2.070 107 A HA -0.101 4.212 4.320 -0.012 0.000 0.220 107 A C 0.628 178.028 177.584 -0.307 0.000 1.159 107 A CA 0.519 52.383 52.037 -0.287 0.000 0.656 107 A CB -0.188 18.428 19.000 -0.640 0.000 0.800 107 A HN 0.275 nan 8.150 nan 0.000 0.453 108 W N 0.182 121.480 121.300 -0.002 0.000 2.283 108 W HA 0.384 5.037 4.660 -0.012 0.000 0.317 108 W C 0.638 177.227 176.519 0.117 0.000 1.042 108 W CA -0.897 56.473 57.345 0.042 0.000 1.348 108 W CB 1.073 30.532 29.460 -0.002 0.000 1.216 108 W HN -0.027 nan 8.180 nan 0.000 0.404 109 V N 3.733 123.792 119.914 0.242 0.000 2.332 109 V HA -0.342 3.771 4.120 -0.012 0.000 0.248 109 V C 2.277 178.457 176.094 0.144 0.000 1.055 109 V CA 2.732 65.128 62.300 0.160 0.000 1.038 109 V CB -1.012 30.871 31.823 0.099 0.000 0.651 109 V HN 0.694 nan 8.190 nan 0.000 0.450 110 A N -1.221 121.704 122.820 0.174 0.000 1.969 110 A HA -0.248 4.065 4.320 -0.012 0.000 0.218 110 A C 1.923 179.571 177.584 0.107 0.000 1.169 110 A CA 1.665 53.767 52.037 0.109 0.000 0.635 110 A CB -0.779 18.309 19.000 0.147 0.000 0.810 110 A HN 0.746 nan 8.150 nan 0.000 0.445 111 W N 0.566 121.891 121.300 0.042 0.000 2.379 111 W HA -0.124 4.528 4.660 -0.013 0.000 0.307 111 W C 2.376 178.893 176.519 -0.003 0.000 1.200 111 W CA 1.869 59.205 57.345 -0.015 0.000 1.297 111 W CB -0.232 29.183 29.460 -0.075 0.000 1.140 111 W HN 0.235 nan 8.180 nan 0.000 0.507 112 R N 0.123 120.649 120.500 0.043 0.000 2.091 112 R HA -0.180 4.152 4.340 -0.012 0.000 0.238 112 R C 1.689 177.842 176.300 -0.245 0.000 1.136 112 R CA 1.796 57.798 56.100 -0.165 0.000 0.959 112 R CB -0.544 29.812 30.300 0.093 0.000 0.856 112 R HN 0.213 nan 8.270 nan 0.000 0.437 113 N N -0.096 118.514 118.700 -0.151 0.000 2.415 113 N HA -0.024 4.709 4.740 -0.012 0.000 0.176 113 N C 0.938 176.315 175.510 -0.221 0.000 1.042 113 N CA 0.842 53.796 53.050 -0.160 0.000 0.902 113 N CB 0.294 38.718 38.487 -0.105 0.000 0.986 113 N HN 0.270 nan 8.380 nan 0.000 0.447 114 R N -1.639 118.699 120.500 -0.270 0.000 2.517 114 R HA 0.336 4.668 4.340 -0.012 0.000 0.265 114 R C 0.889 177.066 176.300 -0.206 0.000 0.921 114 R CA 0.016 55.920 56.100 -0.326 0.000 1.054 114 R CB 0.493 30.406 30.300 -0.644 0.000 1.340 114 R HN 0.107 nan 8.270 nan 0.000 0.551 115 c N 0.506 118.928 118.600 -0.297 0.000 2.553 115 c HA 0.188 4.750 4.570 -0.012 0.000 0.447 115 c C 0.993 174.804 174.090 -0.465 0.000 1.351 115 c CA -0.447 55.722 56.329 -0.266 0.000 2.354 115 c CB 0.121 42.472 42.510 -0.264 0.000 2.905 115 c HN 0.262 nan 8.230 nan 0.000 0.554 116 K N 1.355 121.168 120.400 -0.978 0.000 2.466 116 K HA 0.271 4.583 4.320 -0.012 0.000 0.278 116 K C 1.144 177.532 176.600 -0.353 0.000 1.048 116 K CA 1.275 57.024 56.287 -0.896 0.000 1.088 116 K CB -0.251 31.588 32.500 -1.101 0.000 0.884 116 K HN 0.677 nan 8.250 nan 0.000 0.478 117 G N 2.574 111.272 108.800 -0.171 0.000 2.162 117 G HA2 -0.306 3.646 3.960 -0.012 0.000 0.260 117 G HA3 -0.306 3.646 3.960 -0.012 0.000 0.260 117 G C 0.184 175.060 174.900 -0.041 0.000 0.976 117 G CA 0.776 45.831 45.100 -0.075 0.000 0.655 117 G HN 0.837 nan 8.290 nan 0.000 0.533 118 T N -2.568 111.970 114.554 -0.027 0.000 2.923 118 T HA 0.549 4.892 4.350 -0.012 0.000 0.281 118 T C -0.092 174.647 174.700 0.065 0.000 0.995 118 T CA 0.165 62.278 62.100 0.022 0.000 0.985 118 T CB 2.006 70.908 68.868 0.055 0.000 1.114 118 T HN 0.081 nan 8.240 nan 0.000 0.548 119 D N 1.132 121.571 120.400 0.065 0.000 2.508 119 D HA 0.141 4.774 4.640 -0.012 0.000 0.224 119 D C 1.591 177.964 176.300 0.122 0.000 1.171 119 D CA -0.460 53.580 54.000 0.067 0.000 1.006 119 D CB -0.243 40.571 40.800 0.023 0.000 1.073 119 D HN 0.509 nan 8.370 nan 0.000 0.513 120 V N 1.547 121.578 119.914 0.195 0.000 2.720 120 V HA -0.169 3.944 4.120 -0.012 0.000 0.256 120 V C 2.019 178.289 176.094 0.294 0.000 1.082 120 V CA 1.047 63.550 62.300 0.338 0.000 1.101 120 V CB -0.509 31.506 31.823 0.320 0.000 0.693 120 V HN 0.447 nan 8.190 nan 0.000 0.479 121 Q N 1.277 121.176 119.800 0.166 0.000 2.226 121 Q HA -0.154 4.178 4.340 -0.012 0.000 0.204 121 Q C 2.180 178.228 176.000 0.080 0.000 0.975 121 Q CA 1.972 57.850 55.803 0.124 0.000 0.866 121 Q CB -0.318 28.468 28.738 0.079 0.000 0.915 121 Q HN 0.752 nan 8.270 nan 0.000 0.440 122 A N -0.504 122.317 122.820 0.002 0.000 2.019 122 A HA -0.167 4.146 4.320 -0.012 0.000 0.219 122 A C 1.589 179.064 177.584 -0.181 0.000 1.164 122 A CA 0.998 52.951 52.037 -0.140 0.000 0.644 122 A CB -1.105 17.730 19.000 -0.275 0.000 0.805 122 A HN 0.559 nan 8.150 nan 0.000 0.449 123 W N 0.110 121.451 121.300 0.068 0.000 2.525 123 W HA 0.047 4.699 4.660 -0.014 0.000 0.259 123 W C 1.645 178.202 176.519 0.063 0.000 1.253 123 W CA 0.917 58.307 57.345 0.076 0.000 1.262 123 W CB -0.119 29.397 29.460 0.094 0.000 1.122 123 W HN 0.513 nan 8.180 nan 0.000 0.607 124 I N -0.625 120.073 120.570 0.214 0.000 4.082 124 I HA 0.279 4.442 4.170 -0.012 0.000 0.337 124 I C 1.132 177.295 176.117 0.076 0.000 1.352 124 I CA -0.606 60.779 61.300 0.141 0.000 1.097 124 I CB -0.526 37.553 38.000 0.132 0.000 1.048 124 I HN -0.245 nan 8.210 nan 0.000 0.393 125 R N 2.043 122.570 120.500 0.045 0.000 2.585 125 R HA 0.277 4.609 4.340 -0.012 0.000 0.275 125 R C 0.882 177.190 176.300 0.014 0.000 1.018 125 R CA 0.895 57.003 56.100 0.014 0.000 1.072 125 R CB 0.174 30.461 30.300 -0.022 0.000 0.953 125 R HN 0.430 nan 8.270 nan 0.000 0.419 126 G N 1.908 110.716 108.800 0.013 0.000 2.205 126 G HA2 -0.318 3.634 3.960 -0.012 0.000 0.261 126 G HA3 -0.318 3.634 3.960 -0.012 0.000 0.261 126 G C 0.051 174.961 174.900 0.017 0.000 0.980 126 G CA 0.199 45.306 45.100 0.012 0.000 0.632 126 G HN 0.752 nan 8.290 nan 0.000 0.533 127 c N 0.579 119.194 118.600 0.025 0.000 2.463 127 c HA 0.647 5.209 4.570 -0.012 0.000 0.380 127 c C 1.176 175.277 174.090 0.019 0.000 1.264 127 c CA -0.691 55.652 56.329 0.024 0.000 2.161 127 c CB 0.940 43.468 42.510 0.031 0.000 2.515 127 c HN 0.541 nan 8.230 nan 0.000 0.565 128 R N 2.190 122.699 120.500 0.015 0.000 2.419 128 R HA 0.396 4.729 4.340 -0.012 0.000 0.305 128 R C -0.529 175.778 176.300 0.011 0.000 1.242 128 R CA -0.279 55.828 56.100 0.012 0.000 1.105 128 R CB -0.346 29.959 30.300 0.008 0.000 1.116 128 R HN 0.550 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 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