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 2lym_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 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 2 V N 4.922 124.826 119.914 -0.016 0.000 2.328 2 V HA 0.420 4.532 4.120 -0.013 0.000 0.278 2 V C -0.312 175.809 176.094 0.045 0.000 1.021 2 V CA -0.520 61.834 62.300 0.090 0.000 0.838 2 V CB 0.280 32.154 31.823 0.086 0.000 0.999 2 V HN 0.551 nan 8.190 nan 0.000 0.447 3 F N 2.409 122.375 119.950 0.027 0.000 2.380 3 F HA 0.622 5.150 4.527 0.002 0.000 0.325 3 F C 1.260 176.967 175.800 -0.155 0.000 1.136 3 F CA 0.339 58.281 58.000 -0.096 0.000 1.171 3 F CB 1.010 39.899 39.000 -0.185 0.000 1.230 3 F HN 0.543 nan 8.300 nan 0.000 0.554 4 G N 1.191 110.000 108.800 0.015 0.000 2.451 4 G HA2 0.264 4.216 3.960 -0.013 0.000 0.303 4 G HA3 0.264 4.216 3.960 -0.013 0.000 0.303 4 G C 0.603 175.339 174.900 -0.273 0.000 1.166 4 G CA -0.619 44.442 45.100 -0.065 0.000 0.884 4 G HN 0.767 nan 8.290 nan 0.000 0.514 5 R N -0.025 120.322 120.500 -0.254 0.000 2.082 5 R HA -0.141 4.192 4.340 -0.013 0.000 0.234 5 R C 2.301 178.504 176.300 -0.162 0.000 1.136 5 R CA 2.289 58.211 56.100 -0.296 0.000 0.935 5 R CB -0.732 29.626 30.300 0.096 0.000 0.842 5 R HN 0.528 nan 8.270 nan 0.000 0.430 6 c N 0.688 119.258 118.600 -0.049 0.000 2.435 6 c HA -0.027 4.535 4.570 -0.013 0.000 0.279 6 c C 2.573 176.652 174.090 -0.017 0.000 1.321 6 c CA 0.805 57.126 56.329 -0.014 0.000 1.752 6 c CB -0.809 41.705 42.510 0.008 0.000 1.959 6 c HN 0.669 nan 8.230 nan 0.000 0.500 7 E N 0.638 120.835 120.200 -0.004 0.000 2.077 7 E HA -0.247 4.095 4.350 -0.013 0.000 0.193 7 E C 2.052 178.705 176.600 0.088 0.000 0.989 7 E CA 1.187 57.631 56.400 0.072 0.000 0.800 7 E CB -0.184 29.593 29.700 0.129 0.000 0.746 7 E HN 0.541 nan 8.360 nan 0.000 0.452 8 L N 0.755 121.945 121.223 -0.056 0.000 2.056 8 L HA -0.030 4.302 4.340 -0.013 0.000 0.207 8 L C 2.331 179.063 176.870 -0.231 0.000 1.078 8 L CA 2.020 56.651 54.840 -0.349 0.000 0.749 8 L CB -0.597 41.080 42.059 -0.635 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.326 122.411 122.820 -0.137 0.000 1.948 9 A HA -0.194 4.118 4.320 -0.013 0.000 0.220 9 A C 2.437 179.996 177.584 -0.041 0.000 1.177 9 A CA 2.000 54.003 52.037 -0.056 0.000 0.636 9 A CB -1.182 17.821 19.000 0.006 0.000 0.815 9 A HN 0.589 nan 8.150 nan 0.000 0.449 10 A N -0.417 122.386 122.820 -0.028 0.000 1.898 10 A HA 0.236 4.548 4.320 -0.013 0.000 0.216 10 A C 2.487 180.064 177.584 -0.011 0.000 1.181 10 A CA 1.886 53.918 52.037 -0.008 0.000 0.620 10 A CB -0.920 18.086 19.000 0.010 0.000 0.819 10 A HN 1.043 nan 8.150 nan 0.000 0.442 11 A N -0.690 122.123 122.820 -0.012 0.000 1.930 11 A HA -0.056 4.256 4.320 -0.013 0.000 0.217 11 A C 2.234 179.828 177.584 0.015 0.000 1.175 11 A CA 1.696 53.750 52.037 0.028 0.000 0.627 11 A CB -0.482 18.530 19.000 0.019 0.000 0.815 11 A HN 0.514 nan 8.150 nan 0.000 0.443 12 M N -1.012 118.529 119.600 -0.098 0.000 2.200 12 M HA -0.099 4.373 4.480 -0.013 0.000 0.265 12 M C 2.259 178.495 176.300 -0.107 0.000 1.066 12 M CA 1.484 56.694 55.300 -0.150 0.000 1.127 12 M CB -0.190 32.285 32.600 -0.208 0.000 1.379 12 M HN 0.385 nan 8.290 nan 0.000 0.420 13 K N 0.484 120.846 120.400 -0.064 0.000 2.026 13 K HA -0.206 4.106 4.320 -0.013 0.000 0.208 13 K C 2.122 178.689 176.600 -0.055 0.000 1.048 13 K CA 1.418 57.679 56.287 -0.043 0.000 0.929 13 K CB -0.157 32.334 32.500 -0.016 0.000 0.713 13 K HN 0.222 nan 8.250 nan 0.000 0.439 14 R N -0.172 120.288 120.500 -0.067 0.000 2.152 14 R HA -0.139 4.194 4.340 -0.013 0.000 0.232 14 R C 0.972 177.142 176.300 -0.217 0.000 1.117 14 R CA 1.564 57.583 56.100 -0.135 0.000 0.981 14 R CB -0.127 30.077 30.300 -0.160 0.000 0.870 14 R HN 0.347 nan 8.270 nan 0.000 0.451 15 H N -1.461 117.537 119.070 -0.119 0.000 2.524 15 H HA 0.194 4.741 4.556 -0.015 0.000 0.280 15 H C 0.744 175.963 175.328 -0.183 0.000 1.018 15 H CA 0.609 56.566 56.048 -0.151 0.000 1.165 15 H CB 0.807 30.457 29.762 -0.186 0.000 1.411 15 H HN 0.551 nan 8.280 nan 0.000 0.569 16 G N 0.513 109.268 108.800 -0.074 0.000 2.143 16 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.248 16 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.248 16 G C 0.930 175.766 174.900 -0.106 0.000 0.991 16 G CA 0.478 45.540 45.100 -0.063 0.000 0.689 16 G HN 0.443 nan 8.290 nan 0.000 0.522 17 L N -0.155 120.926 121.223 -0.236 0.000 2.341 17 L HA 0.152 4.485 4.340 -0.013 0.000 0.214 17 L C 1.402 178.207 176.870 -0.109 0.000 1.115 17 L CA 0.398 54.988 54.840 -0.417 0.000 0.820 17 L CB -0.084 41.403 42.059 -0.953 0.000 0.944 17 L HN 0.279 nan 8.230 nan 0.000 0.452 18 D N 1.060 121.468 120.400 0.014 0.000 2.434 18 D HA -0.064 4.568 4.640 -0.013 0.000 0.252 18 D C 0.509 176.917 176.300 0.180 0.000 1.185 18 D CA 0.535 54.619 54.000 0.141 0.000 0.886 18 D CB 0.103 40.961 40.800 0.095 0.000 1.148 18 D HN 0.164 nan 8.370 nan 0.000 0.483 19 N N 1.367 120.219 118.700 0.254 0.000 2.753 19 N HA -0.329 4.403 4.740 -0.013 0.000 0.251 19 N C -0.749 174.903 175.510 0.236 0.000 1.097 19 N CA 0.285 53.460 53.050 0.208 0.000 0.786 19 N CB -1.493 37.059 38.487 0.108 0.000 1.137 19 N HN 0.484 nan 8.380 nan 0.000 0.566 20 Y N 2.115 122.550 120.300 0.226 0.000 2.632 20 Y HA -0.009 4.534 4.550 -0.012 0.000 0.329 20 Y C 1.022 177.108 175.900 0.310 0.000 1.174 20 Y CA 0.278 58.494 58.100 0.192 0.000 1.469 20 Y CB 0.368 38.877 38.460 0.080 0.000 1.242 20 Y HN 0.035 nan 8.280 nan 0.000 0.540 21 R N 3.873 124.220 120.500 -0.254 0.000 3.627 21 R HA -0.230 4.102 4.340 -0.013 0.000 0.281 21 R C 1.000 177.300 176.300 -0.000 0.000 1.140 21 R CA 1.042 57.095 56.100 -0.078 0.000 0.761 21 R CB -2.252 28.108 30.300 0.100 0.000 1.181 21 R HN 1.425 nan 8.270 nan 0.000 0.472 22 G N -1.679 107.104 108.800 -0.029 0.000 2.175 22 G HA2 -0.357 3.595 3.960 -0.013 0.000 0.244 22 G HA3 -0.357 3.595 3.960 -0.013 0.000 0.244 22 G C -0.232 174.532 174.900 -0.227 0.000 0.982 22 G CA 0.320 45.329 45.100 -0.153 0.000 0.641 22 G HN 0.359 nan 8.290 nan 0.000 0.527 23 Y N 2.434 122.793 120.300 0.099 0.000 2.367 23 Y HA 0.540 5.082 4.550 -0.013 0.000 0.342 23 Y C 1.207 177.206 175.900 0.166 0.000 0.979 23 Y CA -0.210 57.911 58.100 0.034 0.000 1.161 23 Y CB 1.281 39.606 38.460 -0.224 0.000 1.155 23 Y HN 0.374 nan 8.280 nan 0.000 0.503 24 S N 3.187 119.011 115.700 0.206 0.000 2.589 24 S HA 0.050 4.512 4.470 -0.013 0.000 0.265 24 S C 1.318 176.100 174.600 0.304 0.000 1.342 24 S CA -0.724 57.607 58.200 0.219 0.000 1.005 24 S CB 0.678 63.967 63.200 0.149 0.000 0.909 24 S HN 0.888 nan 8.310 nan 0.000 0.555 25 L N 1.769 123.164 121.223 0.286 0.000 2.021 25 L HA -0.133 4.199 4.340 -0.013 0.000 0.215 25 L C 2.665 179.695 176.870 0.266 0.000 1.074 25 L CA 2.222 57.241 54.840 0.298 0.000 0.760 25 L CB -1.527 40.638 42.059 0.177 0.000 0.889 25 L HN 1.066 nan 8.230 nan 0.000 0.433 26 G N -0.517 108.420 108.800 0.229 0.000 2.475 26 G HA2 -0.325 3.628 3.960 -0.013 0.000 0.220 26 G HA3 -0.325 3.628 3.960 -0.013 0.000 0.220 26 G C 1.359 176.375 174.900 0.194 0.000 1.125 26 G CA 0.858 46.113 45.100 0.258 0.000 0.755 26 G HN 0.438 nan 8.290 nan 0.000 0.565 27 N N 0.129 118.914 118.700 0.140 0.000 2.120 27 N HA -0.110 4.622 4.740 -0.013 0.000 0.188 27 N C 2.015 177.413 175.510 -0.186 0.000 1.024 27 N CA 1.262 54.341 53.050 0.048 0.000 0.852 27 N CB -0.289 38.156 38.487 -0.069 0.000 1.003 27 N HN 0.601 nan 8.380 nan 0.000 0.424 28 W N 1.327 122.569 121.300 -0.097 0.000 2.379 28 W HA -0.066 4.587 4.660 -0.013 0.000 0.307 28 W C 2.414 178.797 176.519 -0.225 0.000 1.200 28 W CA 0.162 57.360 57.345 -0.246 0.000 1.297 28 W CB -0.807 28.519 29.460 -0.223 0.000 1.140 28 W HN -0.199 nan 8.180 nan 0.000 0.507 29 V N -0.198 119.758 119.914 0.070 0.000 2.295 29 V HA -0.366 3.746 4.120 -0.013 0.000 0.246 29 V C 2.201 178.132 176.094 -0.271 0.000 1.049 29 V CA 1.794 64.097 62.300 0.006 0.000 1.024 29 V CB -1.370 30.522 31.823 0.116 0.000 0.648 29 V HN 0.462 nan 8.190 nan 0.000 0.447 30 c N 0.371 118.642 118.600 -0.548 0.000 2.429 30 c HA -0.109 4.453 4.570 -0.013 0.000 0.277 30 c C 3.094 176.882 174.090 -0.503 0.000 1.262 30 c CA 0.892 56.599 56.329 -1.037 0.000 1.733 30 c CB -1.245 40.870 42.510 -0.658 0.000 2.010 30 c HN 0.589 nan 8.230 nan 0.000 0.483 31 A N 0.428 123.114 122.820 -0.223 0.000 1.877 31 A HA 0.081 4.393 4.320 -0.013 0.000 0.216 31 A C 2.499 179.956 177.584 -0.212 0.000 1.186 31 A CA 2.366 54.310 52.037 -0.155 0.000 0.620 31 A CB -1.242 17.536 19.000 -0.368 0.000 0.822 31 A HN 0.858 nan 8.150 nan 0.000 0.443 32 A N 0.089 122.778 122.820 -0.218 0.000 1.877 32 A HA -0.188 4.124 4.320 -0.013 0.000 0.216 32 A C 2.074 179.472 177.584 -0.310 0.000 1.186 32 A CA 2.531 54.487 52.037 -0.134 0.000 0.620 32 A CB -0.491 18.540 19.000 0.052 0.000 0.822 32 A HN 0.503 nan 8.150 nan 0.000 0.443 33 K N -0.330 119.678 120.400 -0.653 0.000 2.044 33 K HA -0.130 4.182 4.320 -0.013 0.000 0.210 33 K C 1.389 177.472 176.600 -0.862 0.000 1.049 33 K CA 2.178 57.661 56.287 -1.340 0.000 0.927 33 K CB -0.728 30.738 32.500 -1.722 0.000 0.713 33 K HN 0.475 nan 8.250 nan 0.000 0.443 34 F N 0.462 120.186 119.950 -0.378 0.000 2.615 34 F HA 0.101 4.621 4.527 -0.011 0.000 0.297 34 F C 2.131 177.855 175.800 -0.127 0.000 1.124 34 F CA 0.123 57.997 58.000 -0.211 0.000 1.451 34 F CB 0.194 39.097 39.000 -0.160 0.000 1.103 34 F HN 0.048 nan 8.300 nan 0.000 0.569 35 E N -0.070 120.140 120.200 0.018 0.000 2.122 35 E HA -0.077 4.265 4.350 -0.013 0.000 0.190 35 E C 1.890 178.505 176.600 0.027 0.000 0.977 35 E CA 1.533 57.969 56.400 0.060 0.000 0.820 35 E CB -0.099 29.648 29.700 0.078 0.000 0.770 35 E HN 0.381 nan 8.360 nan 0.000 0.462 36 S N -0.939 114.740 115.700 -0.035 0.000 2.817 36 S HA 0.090 4.552 4.470 -0.013 0.000 0.262 36 S C 0.475 175.043 174.600 -0.053 0.000 1.051 36 S CA 0.167 58.359 58.200 -0.013 0.000 1.185 36 S CB 0.209 63.429 63.200 0.034 0.000 1.152 36 S HN 0.063 nan 8.310 nan 0.000 0.653 37 N N 1.126 119.707 118.700 -0.199 0.000 2.725 37 N HA -0.221 4.511 4.740 -0.013 0.000 0.249 37 N C -0.432 174.991 175.510 -0.146 0.000 1.103 37 N CA 0.964 53.826 53.050 -0.313 0.000 0.707 37 N CB -2.228 36.182 38.487 -0.128 0.000 1.043 37 N HN 0.587 nan 8.380 nan 0.000 0.553 38 F N -3.884 116.054 119.950 -0.021 0.000 2.884 38 F HA -0.249 4.271 4.527 -0.013 0.000 0.294 38 F C 0.695 176.564 175.800 0.115 0.000 0.723 38 F CA 0.647 58.667 58.000 0.034 0.000 1.294 38 F CB -2.098 36.942 39.000 0.067 0.000 1.551 38 F HN 0.408 nan 8.300 nan 0.000 0.363 39 N N 0.902 119.742 118.700 0.233 0.000 2.437 39 N HA 0.301 5.033 4.740 -0.013 0.000 0.259 39 N C 1.188 176.798 175.510 0.167 0.000 0.983 39 N CA 0.610 53.770 53.050 0.183 0.000 0.937 39 N CB 1.297 39.851 38.487 0.112 0.000 1.122 39 N HN 0.202 nan 8.380 nan 0.000 0.499 40 T N 0.779 115.449 114.554 0.194 0.000 2.977 40 T HA -0.130 4.212 4.350 -0.013 0.000 0.271 40 T C 0.950 175.724 174.700 0.123 0.000 1.105 40 T CA 1.236 63.433 62.100 0.162 0.000 1.116 40 T CB -0.072 68.906 68.868 0.183 0.000 0.878 40 T HN 0.590 nan 8.240 nan 0.000 0.509 41 Q N 0.723 120.586 119.800 0.104 0.000 2.320 41 Q HA 0.469 4.801 4.340 -0.013 0.000 0.201 41 Q C 0.715 176.762 176.000 0.078 0.000 0.910 41 Q CA -0.255 55.602 55.803 0.090 0.000 0.946 41 Q CB 0.237 29.017 28.738 0.070 0.000 1.062 41 Q HN 0.691 nan 8.270 nan 0.000 0.503 42 A N 1.833 124.698 122.820 0.074 0.000 2.520 42 A HA 0.250 4.562 4.320 -0.013 0.000 0.245 42 A C 0.402 177.995 177.584 0.015 0.000 1.072 42 A CA 0.256 52.319 52.037 0.043 0.000 0.761 42 A CB 0.054 19.081 19.000 0.046 0.000 1.004 42 A HN 0.222 nan 8.150 nan 0.000 0.499 43 T N 0.700 115.230 114.554 -0.039 0.000 2.900 43 T HA 0.716 5.059 4.350 -0.013 0.000 0.295 43 T C -0.854 173.768 174.700 -0.130 0.000 1.044 43 T CA -1.080 60.923 62.100 -0.162 0.000 0.995 43 T CB 1.555 70.296 68.868 -0.212 0.000 1.072 43 T HN 0.562 nan 8.240 nan 0.000 0.473 44 N N 0.956 119.552 118.700 -0.174 0.000 2.369 44 N HA 0.410 5.142 4.740 -0.013 0.000 0.287 44 N C -1.289 174.152 175.510 -0.113 0.000 1.067 44 N CA -0.739 52.251 53.050 -0.100 0.000 0.888 44 N CB 3.001 41.461 38.487 -0.045 0.000 1.616 44 N HN 0.612 nan 8.380 nan 0.000 0.482 45 R N 1.095 121.549 120.500 -0.077 0.000 2.404 45 R HA 0.367 4.699 4.340 -0.013 0.000 0.291 45 R C -0.505 175.779 176.300 -0.027 0.000 1.025 45 R CA -0.197 55.868 56.100 -0.058 0.000 0.991 45 R CB 0.424 30.700 30.300 -0.041 0.000 1.053 45 R HN 0.573 nan 8.270 nan 0.000 0.479 46 N N -0.194 118.498 118.700 -0.014 0.000 2.482 46 N HA 0.149 4.881 4.740 -0.013 0.000 0.279 46 N C 0.536 176.046 175.510 -0.000 0.000 1.182 46 N CA -0.226 52.825 53.050 0.002 0.000 0.969 46 N CB 1.401 39.899 38.487 0.018 0.000 1.201 46 N HN 0.757 nan 8.380 nan 0.000 0.523 47 T N -2.539 112.018 114.554 0.005 0.000 2.833 47 T HA -0.205 4.137 4.350 -0.013 0.000 0.269 47 T C 1.117 175.816 174.700 -0.001 0.000 1.054 47 T CA 1.415 63.517 62.100 0.002 0.000 1.135 47 T CB -0.401 68.470 68.868 0.006 0.000 0.869 47 T HN 0.690 nan 8.240 nan 0.000 0.466 48 D N 1.161 121.560 120.400 -0.001 0.000 2.363 48 D HA 0.178 4.810 4.640 -0.013 0.000 0.226 48 D C 1.689 177.975 176.300 -0.023 0.000 1.020 48 D CA 0.748 54.741 54.000 -0.012 0.000 0.892 48 D CB -0.870 39.923 40.800 -0.011 0.000 0.900 48 D HN 0.700 nan 8.370 nan 0.000 0.531 49 G N -0.014 108.776 108.800 -0.017 0.000 2.175 49 G HA2 -0.274 3.679 3.960 -0.013 0.000 0.244 49 G HA3 -0.274 3.679 3.960 -0.013 0.000 0.244 49 G C 0.414 175.305 174.900 -0.014 0.000 0.982 49 G CA 0.406 45.496 45.100 -0.017 0.000 0.641 49 G HN 0.791 nan 8.290 nan 0.000 0.527 50 S N -0.525 115.166 115.700 -0.016 0.000 2.645 50 S HA 0.784 5.246 4.470 -0.013 0.000 0.266 50 S C 0.014 174.626 174.600 0.019 0.000 1.258 50 S CA 0.553 58.754 58.200 0.002 0.000 0.990 50 S CB 2.094 65.286 63.200 -0.013 0.000 0.967 50 S HN 0.698 nan 8.310 nan 0.000 0.556 51 T N 1.102 115.694 114.554 0.065 0.000 2.909 51 T HA 0.487 4.829 4.350 -0.013 0.000 0.299 51 T C -1.675 172.974 174.700 -0.085 0.000 1.073 51 T CA -0.723 61.325 62.100 -0.087 0.000 0.999 51 T CB 1.501 70.233 68.868 -0.228 0.000 1.098 51 T HN 0.615 nan 8.240 nan 0.000 0.477 52 D N 1.297 121.578 120.400 -0.198 0.000 2.168 52 D HA 0.481 5.114 4.640 -0.013 0.000 0.246 52 D C -1.019 175.144 176.300 -0.229 0.000 1.050 52 D CA 0.000 53.974 54.000 -0.044 0.000 0.857 52 D CB 1.173 41.986 40.800 0.021 0.000 1.169 52 D HN 0.427 nan 8.370 nan 0.000 0.453 53 Y N 0.150 120.509 120.300 0.098 0.000 2.406 53 Y HA 0.519 5.060 4.550 -0.014 0.000 0.340 53 Y C 0.938 176.889 175.900 0.085 0.000 0.975 53 Y CA -0.416 57.733 58.100 0.082 0.000 1.056 53 Y CB 2.344 40.849 38.460 0.075 0.000 1.210 53 Y HN 0.646 nan 8.280 nan 0.000 0.448 54 G N 1.660 110.583 108.800 0.206 0.000 2.685 54 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.387 54 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.387 54 G C 0.362 175.333 174.900 0.118 0.000 1.324 54 G CA -0.220 44.975 45.100 0.158 0.000 0.878 54 G HN 0.791 nan 8.290 nan 0.000 0.527 55 I N -0.258 120.367 120.570 0.091 0.000 2.315 55 I HA -0.027 4.135 4.170 -0.013 0.000 0.251 55 I C 2.088 178.229 176.117 0.039 0.000 1.125 55 I CA 1.901 63.237 61.300 0.059 0.000 1.392 55 I CB -0.100 37.904 38.000 0.008 0.000 1.065 55 I HN 0.400 nan 8.210 nan 0.000 0.424 56 L N 0.056 121.323 121.223 0.074 0.000 2.857 56 L HA 0.212 4.544 4.340 -0.013 0.000 0.249 56 L C 0.027 177.103 176.870 0.343 0.000 1.172 56 L CA -0.184 54.726 54.840 0.117 0.000 0.980 56 L CB 0.143 42.247 42.059 0.074 0.000 1.299 56 L HN 0.140 nan 8.230 nan 0.000 0.535 57 Q N 1.313 121.254 119.800 0.234 0.000 2.437 57 Q HA -0.181 4.151 4.340 -0.013 0.000 0.354 57 Q C -0.262 175.896 176.000 0.262 0.000 1.402 57 Q CA 1.035 56.973 55.803 0.225 0.000 1.020 57 Q CB -1.570 27.286 28.738 0.197 0.000 1.220 57 Q HN 0.496 nan 8.270 nan 0.000 0.368 58 I N 0.961 121.689 120.570 0.264 0.000 2.474 58 I HA 0.130 4.292 4.170 -0.013 0.000 0.287 58 I C 1.187 177.494 176.117 0.317 0.000 1.048 58 I CA -0.165 61.264 61.300 0.214 0.000 1.383 58 I CB 0.811 38.910 38.000 0.165 0.000 1.412 58 I HN 0.174 nan 8.210 nan 0.000 0.531 59 N N 3.450 122.372 118.700 0.369 0.000 2.479 59 N HA 0.049 4.781 4.740 -0.013 0.000 0.285 59 N C 0.930 176.678 175.510 0.397 0.000 1.075 59 N CA -0.152 53.131 53.050 0.389 0.000 0.967 59 N CB 1.540 40.263 38.487 0.392 0.000 1.137 59 N HN 0.718 nan 8.380 nan 0.000 0.472 60 S N 3.280 119.153 115.700 0.288 0.000 2.474 60 S HA -0.100 4.362 4.470 -0.013 0.000 0.235 60 S C 1.720 176.295 174.600 -0.041 0.000 0.997 60 S CA 0.397 58.696 58.200 0.165 0.000 0.949 60 S CB 0.031 63.374 63.200 0.238 0.000 0.766 60 S HN 0.602 nan 8.310 nan 0.000 0.517 61 R N 0.579 120.973 120.500 -0.177 0.000 2.092 61 R HA 0.060 4.392 4.340 -0.013 0.000 0.231 61 R C 1.099 176.850 176.300 -0.915 0.000 1.119 61 R CA 1.769 57.489 56.100 -0.632 0.000 0.970 61 R CB -0.553 29.237 30.300 -0.851 0.000 0.864 61 R HN 0.706 nan 8.270 nan 0.000 0.440 62 W N -3.558 117.578 121.300 -0.273 0.000 2.968 62 W HA 0.260 4.912 4.660 -0.014 0.000 0.253 62 W C 1.255 177.367 176.519 -0.678 0.000 1.150 62 W CA -0.612 56.322 57.345 -0.684 0.000 1.463 62 W CB -0.267 28.346 29.460 -1.411 0.000 0.906 62 W HN -0.016 nan 8.180 nan 0.000 0.650 63 W N -0.043 121.370 121.300 0.189 0.000 2.842 63 W HA 0.277 4.930 4.660 -0.013 0.000 0.267 63 W C 0.743 177.293 176.519 0.051 0.000 1.219 63 W CA 0.065 57.484 57.345 0.123 0.000 1.458 63 W CB -0.072 29.461 29.460 0.121 0.000 1.006 63 W HN -0.297 nan 8.180 nan 0.000 0.603 64 c N -0.729 117.987 118.600 0.192 0.000 3.171 64 c HA 0.683 5.245 4.570 -0.013 0.000 0.308 64 c C -0.684 173.397 174.090 -0.016 0.000 1.334 64 c CA -1.355 55.011 56.329 0.062 0.000 1.473 64 c CB 0.959 43.479 42.510 0.015 0.000 1.866 64 c HN 0.180 nan 8.230 nan 0.000 0.465 65 N N 0.691 119.359 118.700 -0.053 0.000 2.419 65 N HA 0.500 5.232 4.740 -0.013 0.000 0.277 65 N C 0.153 175.603 175.510 -0.099 0.000 1.006 65 N CA -0.071 52.941 53.050 -0.063 0.000 0.923 65 N CB 1.080 39.539 38.487 -0.047 0.000 1.140 65 N HN 0.851 nan 8.380 nan 0.000 0.488 66 D N 2.225 122.580 120.400 -0.075 0.000 2.469 66 D HA 0.180 4.812 4.640 -0.013 0.000 0.213 66 D C 1.055 177.349 176.300 -0.010 0.000 1.135 66 D CA 0.215 54.181 54.000 -0.057 0.000 0.834 66 D CB -0.335 40.475 40.800 0.017 0.000 1.009 66 D HN 0.709 nan 8.370 nan 0.000 0.507 67 G N 2.036 110.824 108.800 -0.019 0.000 2.166 67 G HA2 -0.386 3.566 3.960 -0.013 0.000 0.260 67 G HA3 -0.386 3.566 3.960 -0.013 0.000 0.260 67 G C 0.834 175.730 174.900 -0.007 0.000 0.986 67 G CA 0.626 45.717 45.100 -0.015 0.000 0.683 67 G HN 0.658 nan 8.290 nan 0.000 0.527 68 R N -1.328 119.173 120.500 0.002 0.000 2.590 68 R HA 0.399 4.732 4.340 -0.013 0.000 0.410 68 R C -0.202 176.094 176.300 -0.007 0.000 1.010 68 R CA 0.303 56.406 56.100 0.004 0.000 1.155 68 R CB 0.004 30.318 30.300 0.022 0.000 1.455 68 R HN 0.162 nan 8.270 nan 0.000 0.567 69 T N 3.081 117.620 114.554 -0.025 0.000 3.250 69 T HA 0.314 4.656 4.350 -0.013 0.000 0.391 69 T C -2.607 172.043 174.700 -0.082 0.000 1.502 69 T CA -1.530 60.538 62.100 -0.053 0.000 1.320 69 T CB 1.269 70.099 68.868 -0.063 0.000 1.102 69 T HN 0.039 nan 8.240 nan 0.000 0.610 70 P HA 0.077 nan 4.420 nan 0.000 0.259 70 P C 1.018 178.253 177.300 -0.108 0.000 1.163 70 P CA 0.825 63.880 63.100 -0.074 0.000 0.760 70 P CB 0.067 31.731 31.700 -0.059 0.000 0.762 71 G N 2.051 110.788 108.800 -0.105 0.000 2.314 71 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.292 71 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.292 71 G C 0.322 175.100 174.900 -0.204 0.000 1.059 71 G CA 0.295 45.315 45.100 -0.133 0.000 0.982 71 G HN 0.825 nan 8.290 nan 0.000 0.505 72 S N -1.043 114.541 115.700 -0.193 0.000 2.603 72 S HA 0.540 5.002 4.470 -0.013 0.000 0.268 72 S C 1.474 175.951 174.600 -0.204 0.000 1.317 72 S CA -0.262 57.788 58.200 -0.250 0.000 1.012 72 S CB 1.093 64.188 63.200 -0.175 0.000 0.926 72 S HN 0.392 nan 8.310 nan 0.000 0.539 73 R N 1.529 121.895 120.500 -0.224 0.000 2.308 73 R HA 0.098 4.430 4.340 -0.013 0.000 0.202 73 R C 0.122 176.367 176.300 -0.091 0.000 0.898 73 R CA 0.180 56.200 56.100 -0.134 0.000 1.046 73 R CB -0.693 29.545 30.300 -0.102 0.000 1.026 73 R HN 0.882 nan 8.270 nan 0.000 0.512 74 N N 1.388 120.041 118.700 -0.079 0.000 2.686 74 N HA -0.194 4.538 4.740 -0.013 0.000 0.261 74 N C 0.474 175.993 175.510 0.016 0.000 1.001 74 N CA 0.098 53.137 53.050 -0.019 0.000 0.764 74 N CB -0.797 37.680 38.487 -0.017 0.000 0.898 74 N HN 0.101 nan 8.380 nan 0.000 0.544 75 L N -0.542 120.691 121.223 0.017 0.000 2.141 75 L HA -0.015 4.317 4.340 -0.013 0.000 0.209 75 L C 2.069 179.058 176.870 0.198 0.000 1.094 75 L CA 1.277 56.160 54.840 0.072 0.000 0.763 75 L CB -0.737 41.258 42.059 -0.106 0.000 0.908 75 L HN 0.671 nan 8.230 nan 0.000 0.437 76 c N -0.758 117.998 118.600 0.261 0.000 2.626 76 c HA 0.209 4.771 4.570 -0.013 0.000 0.266 76 c C 1.188 175.339 174.090 0.102 0.000 1.317 76 c CA -0.483 55.962 56.329 0.193 0.000 1.716 76 c CB -1.713 40.918 42.510 0.201 0.000 1.819 76 c HN 0.720 nan 8.230 nan 0.000 0.578 77 N N 0.315 119.061 118.700 0.077 0.000 2.727 77 N HA -0.200 4.532 4.740 -0.013 0.000 0.251 77 N C -1.101 174.423 175.510 0.025 0.000 1.040 77 N CA 0.531 53.605 53.050 0.039 0.000 0.712 77 N CB -1.066 37.442 38.487 0.035 0.000 0.912 77 N HN 0.542 nan 8.380 nan 0.000 0.545 78 I N -0.155 120.426 120.570 0.018 0.000 2.787 78 I HA 0.476 4.638 4.170 -0.013 0.000 0.294 78 I C -2.443 173.656 176.117 -0.029 0.000 1.365 78 I CA -1.874 59.425 61.300 -0.002 0.000 1.029 78 I CB 2.096 40.101 38.000 0.009 0.000 1.313 78 I HN -0.104 nan 8.210 nan 0.000 0.431 79 P HA 0.188 nan 4.420 nan 0.000 0.275 79 P C 0.551 177.759 177.300 -0.153 0.000 1.227 79 P CA -0.117 62.929 63.100 -0.089 0.000 0.781 79 P CB 0.586 32.244 31.700 -0.070 0.000 0.906 80 c N 1.246 119.672 118.600 -0.289 0.000 2.419 80 c HA -0.135 4.427 4.570 -0.013 0.000 0.281 80 c C 2.824 176.655 174.090 -0.433 0.000 1.336 80 c CA 1.735 57.731 56.329 -0.555 0.000 1.770 80 c CB -1.838 39.869 42.510 -1.338 0.000 1.929 80 c HN 0.709 nan 8.230 nan 0.000 0.509 81 S N 2.042 117.581 115.700 -0.268 0.000 2.400 81 S HA -0.158 4.304 4.470 -0.013 0.000 0.232 81 S C 1.940 176.513 174.600 -0.045 0.000 1.025 81 S CA 1.435 59.576 58.200 -0.099 0.000 0.993 81 S CB -0.542 62.630 63.200 -0.046 0.000 0.808 81 S HN 0.653 nan 8.310 nan 0.000 0.478 82 A N 1.710 124.496 122.820 -0.057 0.000 2.070 82 A HA 0.201 4.513 4.320 -0.013 0.000 0.220 82 A C 2.136 179.715 177.584 -0.008 0.000 1.159 82 A CA 1.123 53.145 52.037 -0.025 0.000 0.656 82 A CB -0.757 18.225 19.000 -0.028 0.000 0.800 82 A HN 0.607 nan 8.150 nan 0.000 0.453 83 L N -0.799 120.421 121.223 -0.005 0.000 2.610 83 L HA 0.073 4.405 4.340 -0.013 0.000 0.232 83 L C 1.479 178.399 176.870 0.083 0.000 1.149 83 L CA 0.161 55.025 54.840 0.040 0.000 0.872 83 L CB -0.224 41.878 42.059 0.071 0.000 0.992 83 L HN 0.355 nan 8.230 nan 0.000 0.447 84 L N -1.545 119.729 121.223 0.085 0.000 2.616 84 L HA 0.129 4.462 4.340 -0.013 0.000 0.229 84 L C 1.450 178.368 176.870 0.080 0.000 1.110 84 L CA -0.127 54.776 54.840 0.106 0.000 0.884 84 L CB 0.203 42.335 42.059 0.123 0.000 1.115 84 L HN 0.127 nan 8.230 nan 0.000 0.481 85 S N 0.097 115.832 115.700 0.059 0.000 2.580 85 S HA -0.035 4.427 4.470 -0.013 0.000 0.266 85 S C 1.548 176.192 174.600 0.074 0.000 1.354 85 S CA 0.241 58.471 58.200 0.050 0.000 1.008 85 S CB 1.077 64.295 63.200 0.030 0.000 0.898 85 S HN 0.381 nan 8.310 nan 0.000 0.555 86 S N 1.222 116.957 115.700 0.058 0.000 2.453 86 S HA -0.013 4.449 4.470 -0.013 0.000 0.231 86 S C 0.485 175.163 174.600 0.129 0.000 1.005 86 S CA 0.331 58.574 58.200 0.071 0.000 0.949 86 S CB -0.348 62.845 63.200 -0.012 0.000 0.774 86 S HN 0.803 nan 8.310 nan 0.000 0.510 87 D N 2.154 122.605 120.400 0.085 0.000 2.325 87 D HA 0.157 4.789 4.640 -0.013 0.000 0.251 87 D C 0.945 177.257 176.300 0.019 0.000 1.196 87 D CA -0.533 53.512 54.000 0.075 0.000 0.866 87 D CB 0.761 41.586 40.800 0.042 0.000 1.101 87 D HN 0.474 nan 8.370 nan 0.000 0.476 88 I N 0.824 121.369 120.570 -0.042 0.000 3.684 88 I HA 0.028 4.190 4.170 -0.013 0.000 0.304 88 I C 1.396 177.312 176.117 -0.335 0.000 1.278 88 I CA -0.328 60.868 61.300 -0.173 0.000 1.272 88 I CB -0.142 37.701 38.000 -0.262 0.000 1.029 88 I HN 0.087 nan 8.210 nan 0.000 0.458 89 T N 1.917 116.245 114.554 -0.377 0.000 2.653 89 T HA -0.273 4.069 4.350 -0.013 0.000 0.268 89 T C 2.096 176.661 174.700 -0.224 0.000 1.035 89 T CA 2.251 64.111 62.100 -0.399 0.000 1.154 89 T CB -0.297 68.498 68.868 -0.121 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.441 90 A N 0.701 123.444 122.820 -0.129 0.000 1.968 90 A HA -0.007 4.306 4.320 -0.013 0.000 0.217 90 A C 2.628 180.157 177.584 -0.093 0.000 1.169 90 A CA 1.689 53.677 52.037 -0.082 0.000 0.638 90 A CB -0.728 18.246 19.000 -0.042 0.000 0.812 90 A HN 0.415 nan 8.150 nan 0.000 0.446 91 S N -0.458 115.177 115.700 -0.109 0.000 2.348 91 S HA -0.131 4.331 4.470 -0.013 0.000 0.221 91 S C 1.958 176.464 174.600 -0.157 0.000 1.033 91 S CA 1.487 59.632 58.200 -0.093 0.000 1.010 91 S CB -0.415 62.735 63.200 -0.083 0.000 0.891 91 S HN 0.341 nan 8.310 nan 0.000 0.442 92 V N 2.723 122.481 119.914 -0.260 0.000 2.287 92 V HA -0.254 3.859 4.120 -0.013 0.000 0.248 92 V C 1.895 177.804 176.094 -0.309 0.000 1.053 92 V CA 1.902 63.990 62.300 -0.353 0.000 1.027 92 V CB -1.004 30.560 31.823 -0.432 0.000 0.646 92 V HN 0.524 nan 8.190 nan 0.000 0.447 93 N N -0.906 117.660 118.700 -0.225 0.000 2.104 93 N HA -0.246 4.486 4.740 -0.013 0.000 0.190 93 N C 1.920 177.352 175.510 -0.129 0.000 1.024 93 N CA 1.606 54.557 53.050 -0.165 0.000 0.853 93 N CB -0.317 38.112 38.487 -0.096 0.000 1.008 93 N HN 0.526 nan 8.380 nan 0.000 0.424 94 c N 0.955 119.497 118.600 -0.097 0.000 2.446 94 c HA 0.093 4.655 4.570 -0.013 0.000 0.277 94 c C 2.932 176.938 174.090 -0.139 0.000 1.275 94 c CA 0.807 57.094 56.329 -0.069 0.000 1.727 94 c CB -1.155 41.344 42.510 -0.017 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.420 123.180 122.820 -0.100 0.000 1.908 95 A HA -0.204 4.108 4.320 -0.013 0.000 0.218 95 A C 2.179 179.760 177.584 -0.005 0.000 1.181 95 A CA 1.947 54.017 52.037 0.056 0.000 0.627 95 A CB -0.596 18.397 19.000 -0.011 0.000 0.818 95 A HN 0.755 nan 8.150 nan 0.000 0.445 96 K N -0.517 119.746 120.400 -0.228 0.000 2.063 96 K HA -0.185 4.127 4.320 -0.013 0.000 0.208 96 K C 2.164 178.765 176.600 0.002 0.000 1.048 96 K CA 1.858 57.970 56.287 -0.292 0.000 0.928 96 K CB -0.156 31.988 32.500 -0.593 0.000 0.713 96 K HN 0.345 nan 8.250 nan 0.000 0.442 97 K N 0.898 121.280 120.400 -0.030 0.000 2.057 97 K HA -0.062 4.250 4.320 -0.013 0.000 0.207 97 K C 1.885 178.437 176.600 -0.080 0.000 1.049 97 K CA 1.108 57.412 56.287 0.028 0.000 0.931 97 K CB -0.032 32.520 32.500 0.087 0.000 0.714 97 K HN 0.076 nan 8.250 nan 0.000 0.440 98 I N -0.474 119.860 120.570 -0.394 0.000 2.179 98 I HA -0.256 3.907 4.170 -0.013 0.000 0.242 98 I C 2.113 178.098 176.117 -0.219 0.000 1.088 98 I CA 0.901 61.799 61.300 -0.670 0.000 1.357 98 I CB -0.326 37.001 38.000 -1.121 0.000 1.051 98 I HN -0.020 nan 8.210 nan 0.000 0.409 99 V N 0.015 119.949 119.914 0.033 0.000 2.720 99 V HA -0.217 3.895 4.120 -0.013 0.000 0.256 99 V C 2.175 178.359 176.094 0.149 0.000 1.082 99 V CA 2.079 64.473 62.300 0.155 0.000 1.101 99 V CB -0.136 31.922 31.823 0.392 0.000 0.693 99 V HN 0.384 nan 8.190 nan 0.000 0.479 100 S N -0.748 115.047 115.700 0.158 0.000 2.558 100 S HA -0.035 4.427 4.470 -0.013 0.000 0.217 100 S C 1.351 176.012 174.600 0.101 0.000 0.975 100 S CA 0.651 58.942 58.200 0.152 0.000 0.912 100 S CB -0.126 63.183 63.200 0.181 0.000 0.776 100 S HN 0.699 nan 8.310 nan 0.000 0.526 101 D N 0.709 121.159 120.400 0.084 0.000 2.378 101 D HA 0.141 4.773 4.640 -0.013 0.000 0.227 101 D C 1.445 177.770 176.300 0.041 0.000 1.012 101 D CA 0.963 55.017 54.000 0.089 0.000 0.905 101 D CB -0.095 40.795 40.800 0.150 0.000 0.895 101 D HN 0.445 nan 8.370 nan 0.000 0.532 102 G N -0.126 108.696 108.800 0.037 0.000 2.391 102 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.204 102 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.204 102 G C 0.931 175.844 174.900 0.023 0.000 1.012 102 G CA -0.013 45.102 45.100 0.025 0.000 0.651 102 G HN 0.329 nan 8.290 nan 0.000 0.494 103 N N 1.992 120.695 118.700 0.005 0.000 2.235 103 N HA 0.344 5.077 4.740 -0.013 0.000 0.209 103 N C 1.546 177.071 175.510 0.025 0.000 1.122 103 N CA 1.077 54.136 53.050 0.014 0.000 0.845 103 N CB 1.150 39.632 38.487 -0.010 0.000 1.004 103 N HN 1.225 nan 8.380 nan 0.000 0.499 104 G N 2.207 111.025 108.800 0.030 0.000 2.574 104 G HA2 -0.355 3.597 3.960 -0.013 0.000 0.282 104 G HA3 -0.355 3.597 3.960 -0.013 0.000 0.282 104 G C 0.806 175.569 174.900 -0.228 0.000 1.257 104 G CA 0.256 45.364 45.100 0.013 0.000 0.956 104 G HN 0.224 nan 8.290 nan 0.000 0.560 105 M N 1.436 120.635 119.600 -0.668 0.000 2.630 105 M HA -0.011 4.462 4.480 -0.013 0.000 0.254 105 M C 2.110 178.271 176.300 -0.233 0.000 1.092 105 M CA 0.833 55.594 55.300 -0.898 0.000 1.087 105 M CB -0.456 30.657 32.600 -2.478 0.000 1.453 105 M HN 0.493 nan 8.290 nan 0.000 0.509 106 N N 1.123 119.842 118.700 0.031 0.000 2.443 106 N HA -0.089 4.643 4.740 -0.013 0.000 0.184 106 N C 1.633 177.197 175.510 0.091 0.000 1.037 106 N CA 1.171 54.370 53.050 0.249 0.000 0.896 106 N CB -0.104 38.507 38.487 0.206 0.000 0.959 106 N HN 0.351 nan 8.380 nan 0.000 0.442 107 A N 0.223 122.991 122.820 -0.086 0.000 2.076 107 A HA -0.124 4.189 4.320 -0.013 0.000 0.220 107 A C 0.594 177.983 177.584 -0.325 0.000 1.160 107 A CA 0.628 52.487 52.037 -0.295 0.000 0.653 107 A CB -0.238 18.382 19.000 -0.634 0.000 0.801 107 A HN 0.299 nan 8.150 nan 0.000 0.455 108 W N -0.171 121.125 121.300 -0.005 0.000 2.282 108 W HA 0.361 5.013 4.660 -0.012 0.000 0.322 108 W C 1.097 177.685 176.519 0.115 0.000 1.011 108 W CA -0.832 56.537 57.345 0.039 0.000 1.392 108 W CB 1.117 30.578 29.460 0.000 0.000 1.215 108 W HN 0.044 nan 8.180 nan 0.000 0.394 109 V N 4.861 124.913 119.914 0.230 0.000 2.392 109 V HA -0.304 3.808 4.120 -0.013 0.000 0.249 109 V C 1.934 178.111 176.094 0.139 0.000 1.059 109 V CA 3.090 65.482 62.300 0.154 0.000 1.051 109 V CB -0.284 31.597 31.823 0.096 0.000 0.658 109 V HN 0.553 nan 8.190 nan 0.000 0.455 110 A N -1.450 121.471 122.820 0.169 0.000 2.014 110 A HA -0.192 4.120 4.320 -0.013 0.000 0.218 110 A C 1.887 179.529 177.584 0.097 0.000 1.163 110 A CA 1.468 53.562 52.037 0.095 0.000 0.652 110 A CB -0.943 18.136 19.000 0.131 0.000 0.808 110 A HN 0.884 nan 8.150 nan 0.000 0.449 111 W N 1.115 122.441 121.300 0.045 0.000 2.379 111 W HA -0.166 4.486 4.660 -0.014 0.000 0.307 111 W C 2.291 178.805 176.519 -0.007 0.000 1.200 111 W CA 1.942 59.280 57.345 -0.012 0.000 1.297 111 W CB -0.132 29.292 29.460 -0.060 0.000 1.140 111 W HN 0.247 nan 8.180 nan 0.000 0.507 112 R N -0.145 120.375 120.500 0.033 0.000 2.081 112 R HA -0.156 4.176 4.340 -0.013 0.000 0.235 112 R C 1.780 177.927 176.300 -0.256 0.000 1.131 112 R CA 1.633 57.636 56.100 -0.162 0.000 0.960 112 R CB -0.911 29.422 30.300 0.054 0.000 0.856 112 R HN 0.227 nan 8.270 nan 0.000 0.436 113 N N 0.251 118.854 118.700 -0.162 0.000 2.376 113 N HA -0.028 4.704 4.740 -0.013 0.000 0.177 113 N C 1.246 176.610 175.510 -0.243 0.000 1.024 113 N CA 0.922 53.868 53.050 -0.172 0.000 0.893 113 N CB 0.232 38.650 38.487 -0.116 0.000 0.980 113 N HN 0.265 nan 8.380 nan 0.000 0.439 114 R N -1.663 118.655 120.500 -0.302 0.000 2.517 114 R HA 0.321 4.653 4.340 -0.013 0.000 0.265 114 R C 0.878 177.023 176.300 -0.259 0.000 0.921 114 R CA 0.007 55.881 56.100 -0.376 0.000 1.054 114 R CB 0.510 30.384 30.300 -0.710 0.000 1.340 114 R HN 0.132 nan 8.270 nan 0.000 0.551 115 c N 0.587 118.986 118.600 -0.334 0.000 2.378 115 c HA 0.188 4.750 4.570 -0.013 0.000 0.389 115 c C 1.054 174.855 174.090 -0.482 0.000 1.394 115 c CA -0.370 55.771 56.329 -0.313 0.000 2.275 115 c CB 0.073 42.371 42.510 -0.354 0.000 2.567 115 c HN 0.246 nan 8.230 nan 0.000 0.556 116 K N 1.248 121.045 120.400 -1.005 0.000 2.504 116 K HA 0.267 4.580 4.320 -0.013 0.000 0.278 116 K C 1.133 177.516 176.600 -0.362 0.000 1.025 116 K CA 1.255 56.983 56.287 -0.932 0.000 1.093 116 K CB -0.246 31.602 32.500 -1.087 0.000 0.873 116 K HN 0.695 nan 8.250 nan 0.000 0.483 117 G N 2.516 111.213 108.800 -0.172 0.000 2.184 117 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.264 117 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.264 117 G C 0.212 175.087 174.900 -0.042 0.000 0.975 117 G CA 0.757 45.811 45.100 -0.076 0.000 0.642 117 G HN 0.831 nan 8.290 nan 0.000 0.536 118 T N -2.349 112.187 114.554 -0.030 0.000 2.884 118 T HA 0.543 4.885 4.350 -0.013 0.000 0.277 118 T C -0.094 174.650 174.700 0.074 0.000 0.976 118 T CA 0.210 62.326 62.100 0.027 0.000 0.956 118 T CB 1.969 70.873 68.868 0.061 0.000 1.113 118 T HN 0.131 nan 8.240 nan 0.000 0.554 119 D N 0.981 121.428 120.400 0.079 0.000 2.470 119 D HA 0.163 4.795 4.640 -0.013 0.000 0.226 119 D C 1.501 177.892 176.300 0.151 0.000 1.196 119 D CA -0.569 53.481 54.000 0.083 0.000 0.979 119 D CB -0.056 40.766 40.800 0.037 0.000 1.059 119 D HN 0.491 nan 8.370 nan 0.000 0.515 120 V N 1.497 121.544 119.914 0.221 0.000 2.809 120 V HA -0.155 3.957 4.120 -0.013 0.000 0.256 120 V C 1.994 178.297 176.094 0.349 0.000 1.080 120 V CA 0.958 63.494 62.300 0.394 0.000 1.102 120 V CB -0.764 31.259 31.823 0.332 0.000 0.705 120 V HN 0.442 nan 8.190 nan 0.000 0.475 121 Q N 0.501 120.417 119.800 0.193 0.000 2.297 121 Q HA -0.124 4.208 4.340 -0.013 0.000 0.208 121 Q C 2.362 178.419 176.000 0.094 0.000 0.981 121 Q CA 1.546 57.434 55.803 0.141 0.000 0.876 121 Q CB -0.297 28.495 28.738 0.090 0.000 0.921 121 Q HN 0.805 nan 8.270 nan 0.000 0.446 122 A N -0.352 122.478 122.820 0.016 0.000 2.024 122 A HA -0.182 4.131 4.320 -0.013 0.000 0.220 122 A C 1.302 178.766 177.584 -0.200 0.000 1.164 122 A CA 0.932 52.882 52.037 -0.145 0.000 0.643 122 A CB -0.884 17.945 19.000 -0.286 0.000 0.806 122 A HN 0.544 nan 8.150 nan 0.000 0.451 123 W N 0.057 121.398 121.300 0.069 0.000 2.595 123 W HA 0.064 4.715 4.660 -0.015 0.000 0.257 123 W C 1.655 178.211 176.519 0.061 0.000 1.267 123 W CA 0.866 58.257 57.345 0.076 0.000 1.300 123 W CB -0.166 29.352 29.460 0.096 0.000 1.120 123 W HN 0.508 nan 8.180 nan 0.000 0.618 124 I N -1.616 119.082 120.570 0.214 0.000 4.082 124 I HA 0.308 4.470 4.170 -0.013 0.000 0.337 124 I C 1.231 177.393 176.117 0.075 0.000 1.352 124 I CA -0.608 60.775 61.300 0.138 0.000 1.097 124 I CB -0.452 37.629 38.000 0.134 0.000 1.048 124 I HN -0.277 nan 8.210 nan 0.000 0.393 125 R N 2.253 122.780 120.500 0.046 0.000 2.640 125 R HA 0.243 4.575 4.340 -0.013 0.000 0.270 125 R C 1.209 177.516 176.300 0.012 0.000 1.024 125 R CA 1.411 57.520 56.100 0.014 0.000 1.085 125 R CB 0.271 30.562 30.300 -0.016 0.000 0.963 125 R HN 0.509 nan 8.270 nan 0.000 0.426 126 G N 2.322 111.127 108.800 0.010 0.000 2.234 126 G HA2 -0.329 3.623 3.960 -0.013 0.000 0.260 126 G HA3 -0.329 3.623 3.960 -0.013 0.000 0.260 126 G C 0.107 175.015 174.900 0.014 0.000 0.987 126 G CA 0.268 45.373 45.100 0.008 0.000 0.625 126 G HN 0.727 nan 8.290 nan 0.000 0.532 127 c N 0.834 119.448 118.600 0.022 0.000 2.539 127 c HA 0.600 5.162 4.570 -0.013 0.000 0.392 127 c C 1.281 175.382 174.090 0.018 0.000 1.269 127 c CA -0.622 55.720 56.329 0.022 0.000 2.250 127 c CB 0.921 43.449 42.510 0.030 0.000 2.584 127 c HN 0.545 nan 8.230 nan 0.000 0.589 128 R N 2.498 123.006 120.500 0.014 0.000 2.419 128 R HA 0.528 4.861 4.340 -0.013 0.000 0.305 128 R C -0.923 175.384 176.300 0.012 0.000 1.242 128 R CA 0.118 56.225 56.100 0.011 0.000 1.105 128 R CB -0.451 29.854 30.300 0.008 0.000 1.116 128 R HN 0.762 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502