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 194l_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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 2 V N 5.220 125.126 119.914 -0.014 0.000 2.333 2 V HA 0.409 4.522 4.120 -0.012 0.000 0.274 2 V C -0.256 175.863 176.094 0.042 0.000 1.028 2 V CA -0.532 61.825 62.300 0.096 0.000 0.851 2 V CB 0.184 32.063 31.823 0.094 0.000 1.000 2 V HN 0.550 nan 8.190 nan 0.000 0.456 3 F N 2.602 122.584 119.950 0.052 0.000 2.410 3 F HA 0.556 5.085 4.527 0.004 0.000 0.334 3 F C 1.318 177.069 175.800 -0.082 0.000 1.134 3 F CA 0.505 58.475 58.000 -0.049 0.000 1.227 3 F CB 0.807 39.714 39.000 -0.155 0.000 1.194 3 F HN 0.541 nan 8.300 nan 0.000 0.571 4 G N 1.684 110.528 108.800 0.073 0.000 2.507 4 G HA2 0.223 4.176 3.960 -0.012 0.000 0.271 4 G HA3 0.223 4.176 3.960 -0.012 0.000 0.271 4 G C 0.760 175.554 174.900 -0.176 0.000 1.189 4 G CA -0.591 44.514 45.100 0.009 0.000 0.859 4 G HN 0.775 nan 8.290 nan 0.000 0.542 5 R N 0.131 120.526 120.500 -0.174 0.000 2.097 5 R HA -0.159 4.174 4.340 -0.012 0.000 0.236 5 R C 2.319 178.522 176.300 -0.161 0.000 1.135 5 R CA 2.337 58.273 56.100 -0.273 0.000 0.934 5 R CB -0.648 29.723 30.300 0.118 0.000 0.846 5 R HN 0.550 nan 8.270 nan 0.000 0.431 6 c N 0.405 118.980 118.600 -0.042 0.000 2.450 6 c HA -0.006 4.557 4.570 -0.012 0.000 0.279 6 c C 2.509 176.591 174.090 -0.014 0.000 1.335 6 c CA 0.594 56.915 56.329 -0.014 0.000 1.749 6 c CB -0.759 41.758 42.510 0.011 0.000 1.963 6 c HN 0.654 nan 8.230 nan 0.000 0.501 7 E N 0.774 120.979 120.200 0.008 0.000 2.077 7 E HA -0.236 4.107 4.350 -0.012 0.000 0.193 7 E C 2.055 178.720 176.600 0.108 0.000 0.989 7 E CA 1.103 57.557 56.400 0.090 0.000 0.800 7 E CB -0.162 29.623 29.700 0.142 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.452 8 L N 0.890 122.095 121.223 -0.030 0.000 2.027 8 L HA -0.052 4.282 4.340 -0.012 0.000 0.206 8 L C 2.313 179.041 176.870 -0.236 0.000 1.074 8 L CA 2.130 56.764 54.840 -0.343 0.000 0.745 8 L CB -0.788 40.901 42.059 -0.617 0.000 0.898 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.244 122.486 122.820 -0.150 0.000 1.892 9 A HA -0.232 4.081 4.320 -0.012 0.000 0.218 9 A C 2.464 180.021 177.584 -0.045 0.000 1.188 9 A CA 2.351 54.349 52.037 -0.065 0.000 0.631 9 A CB -1.343 17.652 19.000 -0.007 0.000 0.822 9 A HN 0.602 nan 8.150 nan 0.000 0.447 10 A N -0.456 122.347 122.820 -0.028 0.000 1.902 10 A HA 0.181 4.494 4.320 -0.012 0.000 0.217 10 A C 2.522 180.096 177.584 -0.017 0.000 1.181 10 A CA 2.148 54.178 52.037 -0.013 0.000 0.623 10 A CB -1.028 17.975 19.000 0.006 0.000 0.818 10 A HN 1.124 nan 8.150 nan 0.000 0.443 11 A N -0.561 122.254 122.820 -0.008 0.000 1.902 11 A HA -0.113 4.200 4.320 -0.012 0.000 0.217 11 A C 2.265 179.884 177.584 0.058 0.000 1.181 11 A CA 1.810 53.872 52.037 0.041 0.000 0.623 11 A CB -0.531 18.486 19.000 0.029 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -1.002 118.548 119.600 -0.084 0.000 2.132 12 M HA -0.137 4.337 4.480 -0.012 0.000 0.263 12 M C 2.279 178.516 176.300 -0.106 0.000 1.065 12 M CA 1.959 57.175 55.300 -0.140 0.000 1.122 12 M CB -0.283 32.192 32.600 -0.208 0.000 1.365 12 M HN 0.471 nan 8.290 nan 0.000 0.411 13 K N 0.305 120.663 120.400 -0.069 0.000 2.026 13 K HA -0.161 4.152 4.320 -0.012 0.000 0.208 13 K C 2.247 178.806 176.600 -0.069 0.000 1.048 13 K CA 1.249 57.504 56.287 -0.053 0.000 0.929 13 K CB -0.080 32.405 32.500 -0.025 0.000 0.713 13 K HN 0.107 nan 8.250 nan 0.000 0.439 14 R N 0.036 120.483 120.500 -0.089 0.000 2.127 14 R HA -0.135 4.198 4.340 -0.012 0.000 0.238 14 R C 1.238 177.390 176.300 -0.247 0.000 1.134 14 R CA 1.723 57.722 56.100 -0.168 0.000 0.975 14 R CB -0.272 29.895 30.300 -0.222 0.000 0.865 14 R HN 0.446 nan 8.270 nan 0.000 0.447 15 H N -1.626 117.365 119.070 -0.131 0.000 2.543 15 H HA 0.147 4.695 4.556 -0.013 0.000 0.269 15 H C 0.957 176.167 175.328 -0.198 0.000 1.005 15 H CA 0.610 56.560 56.048 -0.164 0.000 1.146 15 H CB 0.412 30.052 29.762 -0.204 0.000 1.353 15 H HN 0.512 nan 8.280 nan 0.000 0.595 16 G N 0.478 109.228 108.800 -0.083 0.000 2.147 16 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.244 16 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.244 16 G C 0.884 175.706 174.900 -0.129 0.000 1.005 16 G CA 0.376 45.430 45.100 -0.077 0.000 0.713 16 G HN 0.449 nan 8.290 nan 0.000 0.515 17 L N -0.137 120.931 121.223 -0.259 0.000 2.418 17 L HA 0.152 4.485 4.340 -0.012 0.000 0.218 17 L C 1.283 178.060 176.870 -0.154 0.000 1.125 17 L CA 0.316 54.869 54.840 -0.478 0.000 0.835 17 L CB -0.014 41.455 42.059 -0.984 0.000 0.953 17 L HN 0.255 nan 8.230 nan 0.000 0.454 18 D N 1.318 121.713 120.400 -0.009 0.000 2.382 18 D HA -0.061 4.572 4.640 -0.012 0.000 0.259 18 D C 0.564 176.967 176.300 0.172 0.000 1.224 18 D CA 0.496 54.569 54.000 0.122 0.000 0.894 18 D CB 0.147 40.994 40.800 0.078 0.000 1.127 18 D HN 0.078 nan 8.370 nan 0.000 0.487 19 N N 2.424 121.281 118.700 0.261 0.000 2.800 19 N HA -0.307 4.426 4.740 -0.012 0.000 0.250 19 N C -0.694 174.950 175.510 0.224 0.000 1.078 19 N CA 0.323 53.501 53.050 0.213 0.000 0.804 19 N CB -1.740 36.813 38.487 0.110 0.000 1.135 19 N HN 0.540 nan 8.380 nan 0.000 0.565 20 Y N 2.612 123.045 120.300 0.222 0.000 2.569 20 Y HA 0.031 4.575 4.550 -0.010 0.000 0.332 20 Y C 1.244 177.337 175.900 0.322 0.000 1.120 20 Y CA 0.503 58.711 58.100 0.179 0.000 1.416 20 Y CB 0.416 38.902 38.460 0.043 0.000 1.210 20 Y HN 0.043 nan 8.280 nan 0.000 0.528 21 R N 3.789 124.098 120.500 -0.317 0.000 3.758 21 R HA -0.206 4.127 4.340 -0.012 0.000 0.299 21 R C 0.998 177.294 176.300 -0.007 0.000 1.182 21 R CA 0.961 56.999 56.100 -0.104 0.000 0.809 21 R CB -2.338 28.027 30.300 0.109 0.000 1.249 21 R HN 1.468 nan 8.270 nan 0.000 0.497 22 G N -1.471 107.308 108.800 -0.036 0.000 2.159 22 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.256 22 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.256 22 G C -0.208 174.567 174.900 -0.207 0.000 0.977 22 G CA 0.522 45.539 45.100 -0.139 0.000 0.652 22 G HN 0.392 nan 8.290 nan 0.000 0.531 23 Y N 2.370 122.734 120.300 0.107 0.000 2.404 23 Y HA 0.517 5.061 4.550 -0.011 0.000 0.344 23 Y C 1.261 177.276 175.900 0.192 0.000 0.970 23 Y CA -0.255 57.879 58.100 0.057 0.000 1.180 23 Y CB 1.070 39.419 38.460 -0.185 0.000 1.138 23 Y HN 0.373 nan 8.280 nan 0.000 0.510 24 S N 2.356 118.196 115.700 0.233 0.000 2.576 24 S HA -0.043 4.420 4.470 -0.012 0.000 0.272 24 S C 1.188 175.981 174.600 0.322 0.000 1.352 24 S CA -0.732 57.609 58.200 0.234 0.000 1.021 24 S CB 0.747 64.044 63.200 0.161 0.000 0.887 24 S HN 0.754 nan 8.310 nan 0.000 0.542 25 L N 2.953 124.359 121.223 0.305 0.000 2.081 25 L HA 0.026 4.359 4.340 -0.012 0.000 0.212 25 L C 2.477 179.513 176.870 0.277 0.000 1.080 25 L CA 2.454 57.488 54.840 0.323 0.000 0.754 25 L CB -1.571 40.596 42.059 0.182 0.000 0.893 25 L HN 1.024 nan 8.230 nan 0.000 0.433 26 G N -1.048 107.892 108.800 0.234 0.000 2.450 26 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.220 26 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.220 26 G C 1.504 176.525 174.900 0.201 0.000 1.130 26 G CA 0.827 46.086 45.100 0.264 0.000 0.760 26 G HN 0.477 nan 8.290 nan 0.000 0.557 27 N N 0.164 118.945 118.700 0.135 0.000 2.142 27 N HA -0.106 4.627 4.740 -0.012 0.000 0.186 27 N C 1.988 177.347 175.510 -0.252 0.000 1.023 27 N CA 1.179 54.240 53.050 0.018 0.000 0.852 27 N CB -0.283 38.147 38.487 -0.096 0.000 0.998 27 N HN 0.594 nan 8.380 nan 0.000 0.424 28 W N 1.161 122.393 121.300 -0.114 0.000 2.381 28 W HA -0.039 4.614 4.660 -0.012 0.000 0.301 28 W C 2.352 178.726 176.519 -0.241 0.000 1.205 28 W CA 0.103 57.291 57.345 -0.262 0.000 1.285 28 W CB -0.702 28.616 29.460 -0.236 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.465 119.481 119.914 0.054 0.000 2.358 29 V HA -0.319 3.794 4.120 -0.012 0.000 0.246 29 V C 2.170 178.084 176.094 -0.299 0.000 1.047 29 V CA 1.694 63.981 62.300 -0.022 0.000 1.035 29 V CB -1.185 30.691 31.823 0.088 0.000 0.658 29 V HN 0.427 nan 8.190 nan 0.000 0.452 30 c N 0.486 118.747 118.600 -0.565 0.000 2.432 30 c HA -0.108 4.455 4.570 -0.012 0.000 0.277 30 c C 3.102 176.857 174.090 -0.559 0.000 1.249 30 c CA 0.936 56.605 56.329 -1.100 0.000 1.725 30 c CB -1.188 40.916 42.510 -0.677 0.000 2.028 30 c HN 0.579 nan 8.230 nan 0.000 0.477 31 A N 0.421 123.094 122.820 -0.245 0.000 1.877 31 A HA 0.073 4.386 4.320 -0.012 0.000 0.216 31 A C 2.493 179.944 177.584 -0.221 0.000 1.186 31 A CA 2.372 54.306 52.037 -0.171 0.000 0.620 31 A CB -1.238 17.530 19.000 -0.387 0.000 0.822 31 A HN 0.861 nan 8.150 nan 0.000 0.443 32 A N -0.008 122.684 122.820 -0.213 0.000 1.877 32 A HA -0.181 4.132 4.320 -0.012 0.000 0.216 32 A C 2.068 179.505 177.584 -0.245 0.000 1.186 32 A CA 2.500 54.474 52.037 -0.104 0.000 0.620 32 A CB -0.472 18.561 19.000 0.056 0.000 0.822 32 A HN 0.493 nan 8.150 nan 0.000 0.443 33 K N -0.524 119.532 120.400 -0.573 0.000 2.020 33 K HA -0.149 4.164 4.320 -0.012 0.000 0.212 33 K C 1.312 177.399 176.600 -0.855 0.000 1.050 33 K CA 2.064 57.574 56.287 -1.294 0.000 0.929 33 K CB -0.690 30.767 32.500 -1.738 0.000 0.714 33 K HN 0.364 nan 8.250 nan 0.000 0.443 34 F N 1.071 120.804 119.950 -0.363 0.000 2.615 34 F HA 0.122 4.643 4.527 -0.010 0.000 0.297 34 F C 2.082 177.814 175.800 -0.114 0.000 1.124 34 F CA 0.572 58.451 58.000 -0.202 0.000 1.451 34 F CB -0.102 38.807 39.000 -0.151 0.000 1.103 34 F HN 0.102 nan 8.300 nan 0.000 0.569 35 E N -0.339 119.880 120.200 0.032 0.000 2.086 35 E HA -0.044 4.299 4.350 -0.012 0.000 0.190 35 E C 1.926 178.547 176.600 0.034 0.000 0.975 35 E CA 1.543 57.984 56.400 0.069 0.000 0.813 35 E CB -0.204 29.547 29.700 0.085 0.000 0.768 35 E HN 0.394 nan 8.360 nan 0.000 0.457 36 S N -0.840 114.845 115.700 -0.025 0.000 2.787 36 S HA 0.106 4.569 4.470 -0.012 0.000 0.255 36 S C 0.420 174.989 174.600 -0.051 0.000 1.051 36 S CA 0.153 58.349 58.200 -0.006 0.000 1.124 36 S CB 0.237 63.462 63.200 0.041 0.000 1.104 36 S HN 0.066 nan 8.310 nan 0.000 0.623 37 N N 1.126 119.705 118.700 -0.202 0.000 2.754 37 N HA -0.213 4.520 4.740 -0.012 0.000 0.248 37 N C -0.434 174.962 175.510 -0.190 0.000 1.093 37 N CA 0.894 53.748 53.050 -0.327 0.000 0.699 37 N CB -2.366 36.041 38.487 -0.133 0.000 1.016 37 N HN 0.560 nan 8.380 nan 0.000 0.552 38 F N -3.810 116.127 119.950 -0.021 0.000 2.953 38 F HA -0.271 4.249 4.527 -0.012 0.000 0.292 38 F C 0.784 176.658 175.800 0.123 0.000 0.747 38 F CA 0.735 58.758 58.000 0.037 0.000 1.222 38 F CB -2.122 36.925 39.000 0.078 0.000 1.457 38 F HN 0.423 nan 8.300 nan 0.000 0.383 39 N N 0.895 119.732 118.700 0.229 0.000 2.426 39 N HA 0.286 5.019 4.740 -0.012 0.000 0.257 39 N C 1.194 176.804 175.510 0.166 0.000 1.002 39 N CA 0.599 53.758 53.050 0.182 0.000 0.942 39 N CB 1.217 39.770 38.487 0.109 0.000 1.112 39 N HN 0.210 nan 8.380 nan 0.000 0.499 40 T N 0.783 115.456 114.554 0.198 0.000 2.962 40 T HA -0.126 4.217 4.350 -0.012 0.000 0.270 40 T C 0.972 175.749 174.700 0.127 0.000 1.088 40 T CA 1.211 63.412 62.100 0.168 0.000 1.127 40 T CB -0.073 68.913 68.868 0.197 0.000 0.883 40 T HN 0.582 nan 8.240 nan 0.000 0.493 41 Q N 0.751 120.616 119.800 0.108 0.000 2.360 41 Q HA 0.460 4.793 4.340 -0.012 0.000 0.202 41 Q C 0.807 176.854 176.000 0.079 0.000 0.915 41 Q CA -0.192 55.666 55.803 0.093 0.000 0.943 41 Q CB 0.183 28.964 28.738 0.072 0.000 1.064 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 1.837 124.701 122.820 0.074 0.000 2.511 42 A HA 0.274 4.588 4.320 -0.012 0.000 0.242 42 A C 0.392 177.982 177.584 0.010 0.000 1.069 42 A CA 0.304 52.366 52.037 0.042 0.000 0.763 42 A CB 0.111 19.138 19.000 0.044 0.000 1.001 42 A HN 0.226 nan 8.150 nan 0.000 0.498 43 T N 0.248 114.776 114.554 -0.044 0.000 2.909 43 T HA 0.700 5.044 4.350 -0.012 0.000 0.299 43 T C -0.883 173.737 174.700 -0.134 0.000 1.073 43 T CA -0.970 61.030 62.100 -0.167 0.000 0.999 43 T CB 1.421 70.160 68.868 -0.214 0.000 1.098 43 T HN 0.609 nan 8.240 nan 0.000 0.477 44 N N 0.171 118.765 118.700 -0.177 0.000 2.425 44 N HA 0.513 5.246 4.740 -0.012 0.000 0.289 44 N C -1.316 174.125 175.510 -0.115 0.000 1.074 44 N CA -0.808 52.181 53.050 -0.101 0.000 0.905 44 N CB 2.286 40.745 38.487 -0.046 0.000 1.586 44 N HN 0.629 nan 8.380 nan 0.000 0.490 45 R N 1.345 121.797 120.500 -0.079 0.000 2.357 45 R HA 0.372 4.705 4.340 -0.012 0.000 0.296 45 R C -0.745 175.537 176.300 -0.030 0.000 1.052 45 R CA -0.191 55.873 56.100 -0.060 0.000 0.988 45 R CB 0.267 30.542 30.300 -0.041 0.000 1.025 45 R HN 0.608 nan 8.270 nan 0.000 0.469 46 N N 0.055 118.743 118.700 -0.020 0.000 2.482 46 N HA 0.128 4.861 4.740 -0.012 0.000 0.279 46 N C 0.684 176.191 175.510 -0.005 0.000 1.182 46 N CA -0.244 52.804 53.050 -0.003 0.000 0.969 46 N CB 1.403 39.896 38.487 0.010 0.000 1.201 46 N HN 0.722 nan 8.380 nan 0.000 0.523 47 T N -2.477 112.077 114.554 0.000 0.000 2.759 47 T HA -0.219 4.124 4.350 -0.012 0.000 0.269 47 T C 1.117 175.813 174.700 -0.007 0.000 1.042 47 T CA 1.451 63.550 62.100 -0.002 0.000 1.140 47 T CB -0.426 68.444 68.868 0.002 0.000 0.864 47 T HN 0.697 nan 8.240 nan 0.000 0.455 48 D N 1.301 121.696 120.400 -0.009 0.000 2.378 48 D HA 0.192 4.825 4.640 -0.012 0.000 0.227 48 D C 1.690 177.971 176.300 -0.032 0.000 1.012 48 D CA 0.753 54.740 54.000 -0.022 0.000 0.905 48 D CB -0.865 39.919 40.800 -0.028 0.000 0.895 48 D HN 0.688 nan 8.370 nan 0.000 0.532 49 G N -0.181 108.605 108.800 -0.024 0.000 2.213 49 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.236 49 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.236 49 G C 0.482 175.369 174.900 -0.020 0.000 0.991 49 G CA 0.395 45.481 45.100 -0.023 0.000 0.629 49 G HN 0.833 nan 8.290 nan 0.000 0.517 50 S N -0.316 115.368 115.700 -0.026 0.000 2.624 50 S HA 0.739 5.202 4.470 -0.012 0.000 0.263 50 S C 0.012 174.616 174.600 0.008 0.000 1.287 50 S CA 0.763 58.958 58.200 -0.009 0.000 0.990 50 S CB 1.961 65.141 63.200 -0.033 0.000 0.950 50 S HN 0.755 nan 8.310 nan 0.000 0.561 51 T N 1.164 115.744 114.554 0.043 0.000 2.909 51 T HA 0.479 4.822 4.350 -0.012 0.000 0.299 51 T C -1.673 172.962 174.700 -0.109 0.000 1.073 51 T CA -0.722 61.321 62.100 -0.095 0.000 0.999 51 T CB 1.492 70.228 68.868 -0.219 0.000 1.098 51 T HN 0.627 nan 8.240 nan 0.000 0.477 52 D N 1.335 121.609 120.400 -0.210 0.000 2.177 52 D HA 0.476 5.109 4.640 -0.012 0.000 0.247 52 D C -0.949 175.180 176.300 -0.284 0.000 1.063 52 D CA 0.001 53.960 54.000 -0.069 0.000 0.867 52 D CB 1.069 41.879 40.800 0.017 0.000 1.168 52 D HN 0.404 nan 8.370 nan 0.000 0.445 53 Y N 0.095 120.454 120.300 0.098 0.000 2.425 53 Y HA 0.522 5.064 4.550 -0.013 0.000 0.344 53 Y C 1.052 177.004 175.900 0.086 0.000 0.969 53 Y CA -0.478 57.672 58.100 0.083 0.000 1.052 53 Y CB 2.218 40.723 38.460 0.075 0.000 1.215 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.759 110.689 108.800 0.217 0.000 2.725 54 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.220 54 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.220 54 G C 0.570 175.540 174.900 0.118 0.000 1.357 54 G CA -0.100 45.094 45.100 0.157 0.000 0.866 54 G HN 0.877 nan 8.290 nan 0.000 0.548 55 I N -0.278 120.346 120.570 0.090 0.000 2.454 55 I HA 0.003 4.166 4.170 -0.012 0.000 0.254 55 I C 2.003 178.144 176.117 0.040 0.000 1.156 55 I CA 1.444 62.782 61.300 0.062 0.000 1.433 55 I CB -0.130 37.880 38.000 0.017 0.000 1.082 55 I HN 0.376 nan 8.210 nan 0.000 0.432 56 L N 0.238 121.504 121.223 0.072 0.000 2.808 56 L HA 0.175 4.508 4.340 -0.012 0.000 0.246 56 L C 0.119 177.186 176.870 0.328 0.000 1.153 56 L CA -0.136 54.774 54.840 0.117 0.000 0.956 56 L CB 0.224 42.329 42.059 0.078 0.000 1.270 56 L HN 0.182 nan 8.230 nan 0.000 0.528 57 Q N 1.166 121.104 119.800 0.231 0.000 2.443 57 Q HA -0.187 4.146 4.340 -0.012 0.000 0.337 57 Q C -0.169 175.987 176.000 0.259 0.000 1.401 57 Q CA 0.981 56.918 55.803 0.223 0.000 0.943 57 Q CB -1.654 27.203 28.738 0.198 0.000 1.177 57 Q HN 0.500 nan 8.270 nan 0.000 0.394 58 I N 1.137 121.868 120.570 0.270 0.000 2.471 58 I HA 0.051 4.214 4.170 -0.012 0.000 0.286 58 I C 1.308 177.626 176.117 0.335 0.000 1.079 58 I CA 0.022 61.465 61.300 0.238 0.000 1.398 58 I CB 0.524 38.635 38.000 0.184 0.000 1.403 58 I HN 0.162 nan 8.210 nan 0.000 0.530 59 N N 4.109 123.035 118.700 0.377 0.000 2.497 59 N HA -0.005 4.728 4.740 -0.012 0.000 0.271 59 N C 1.032 176.767 175.510 0.375 0.000 1.142 59 N CA -0.075 53.202 53.050 0.378 0.000 0.965 59 N CB 1.223 39.925 38.487 0.357 0.000 1.077 59 N HN 0.712 nan 8.380 nan 0.000 0.462 60 S N 3.314 119.178 115.700 0.273 0.000 2.515 60 S HA -0.111 4.352 4.470 -0.012 0.000 0.231 60 S C 1.728 176.303 174.600 -0.042 0.000 0.987 60 S CA 0.270 58.564 58.200 0.157 0.000 0.936 60 S CB 0.029 63.361 63.200 0.219 0.000 0.766 60 S HN 0.687 nan 8.310 nan 0.000 0.528 61 R N 0.491 120.896 120.500 -0.158 0.000 2.120 61 R HA 0.005 4.339 4.340 -0.012 0.000 0.234 61 R C 1.017 176.802 176.300 -0.858 0.000 1.123 61 R CA 1.794 57.556 56.100 -0.562 0.000 0.975 61 R CB -0.431 29.427 30.300 -0.735 0.000 0.866 61 R HN 0.672 nan 8.270 nan 0.000 0.446 62 W N -3.642 117.482 121.300 -0.293 0.000 2.974 62 W HA 0.293 4.946 4.660 -0.012 0.000 0.250 62 W C 1.061 177.154 176.519 -0.709 0.000 1.074 62 W CA -0.729 56.218 57.345 -0.664 0.000 1.410 62 W CB -0.147 28.576 29.460 -1.228 0.000 0.846 62 W HN -0.033 nan 8.180 nan 0.000 0.680 63 W N 0.246 121.662 121.300 0.195 0.000 2.915 63 W HA 0.300 4.953 4.660 -0.011 0.000 0.276 63 W C 0.728 177.279 176.519 0.052 0.000 1.215 63 W CA -0.006 57.410 57.345 0.119 0.000 1.514 63 W CB 0.071 29.595 29.460 0.106 0.000 1.017 63 W HN -0.286 nan 8.180 nan 0.000 0.598 64 c N -0.854 117.858 118.600 0.187 0.000 3.241 64 c HA 0.654 5.217 4.570 -0.012 0.000 0.312 64 c C -0.703 173.379 174.090 -0.013 0.000 1.350 64 c CA -1.342 55.026 56.329 0.065 0.000 1.415 64 c CB 1.019 43.537 42.510 0.014 0.000 1.770 64 c HN 0.141 nan 8.230 nan 0.000 0.466 65 N N 0.885 119.553 118.700 -0.052 0.000 2.425 65 N HA 0.479 5.213 4.740 -0.012 0.000 0.268 65 N C 0.098 175.547 175.510 -0.101 0.000 0.991 65 N CA -0.062 52.950 53.050 -0.063 0.000 0.931 65 N CB 1.017 39.476 38.487 -0.047 0.000 1.130 65 N HN 0.849 nan 8.380 nan 0.000 0.493 66 D N 2.141 122.496 120.400 -0.076 0.000 2.469 66 D HA 0.187 4.820 4.640 -0.012 0.000 0.213 66 D C 1.061 177.352 176.300 -0.015 0.000 1.135 66 D CA 0.163 54.125 54.000 -0.065 0.000 0.834 66 D CB -0.366 40.436 40.800 0.004 0.000 1.009 66 D HN 0.676 nan 8.370 nan 0.000 0.507 67 G N 2.094 110.880 108.800 -0.022 0.000 2.175 67 G HA2 -0.383 3.570 3.960 -0.012 0.000 0.265 67 G HA3 -0.383 3.570 3.960 -0.012 0.000 0.265 67 G C 0.780 175.676 174.900 -0.007 0.000 0.979 67 G CA 0.593 45.683 45.100 -0.016 0.000 0.663 67 G HN 0.681 nan 8.290 nan 0.000 0.533 68 R N -1.404 119.097 120.500 0.001 0.000 2.582 68 R HA 0.414 4.747 4.340 -0.012 0.000 0.453 68 R C -0.353 175.943 176.300 -0.007 0.000 0.969 68 R CA 0.199 56.301 56.100 0.003 0.000 1.113 68 R CB -0.064 30.248 30.300 0.021 0.000 1.507 68 R HN 0.134 nan 8.270 nan 0.000 0.587 69 T N 2.553 117.091 114.554 -0.026 0.000 3.241 69 T HA 0.335 4.679 4.350 -0.012 0.000 0.387 69 T C -2.641 172.008 174.700 -0.085 0.000 1.451 69 T CA -1.467 60.599 62.100 -0.056 0.000 1.363 69 T CB 1.496 70.325 68.868 -0.064 0.000 1.074 69 T HN 0.011 nan 8.240 nan 0.000 0.598 70 P HA 0.157 nan 4.420 nan 0.000 0.261 70 P C 1.079 178.314 177.300 -0.109 0.000 1.173 70 P CA 1.050 64.104 63.100 -0.077 0.000 0.760 70 P CB 0.214 31.878 31.700 -0.060 0.000 0.783 71 G N 2.127 110.865 108.800 -0.103 0.000 2.249 71 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.273 71 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.273 71 G C 0.284 175.069 174.900 -0.192 0.000 1.036 71 G CA 0.297 45.323 45.100 -0.123 0.000 0.824 71 G HN 0.768 nan 8.290 nan 0.000 0.504 72 S N -0.932 114.647 115.700 -0.200 0.000 2.687 72 S HA 0.857 5.320 4.470 -0.012 0.000 0.283 72 S C 0.501 174.972 174.600 -0.215 0.000 1.170 72 S CA -0.963 57.061 58.200 -0.293 0.000 1.008 72 S CB 2.223 65.264 63.200 -0.265 0.000 1.026 72 S HN 0.439 nan 8.310 nan 0.000 0.541 73 R N 0.817 121.171 120.500 -0.244 0.000 2.607 73 R HA 0.423 4.756 4.340 -0.012 0.000 0.261 73 R C -0.532 175.707 176.300 -0.102 0.000 1.051 73 R CA -0.638 55.387 56.100 -0.126 0.000 1.110 73 R CB 0.281 30.544 30.300 -0.061 0.000 1.158 73 R HN 0.809 nan 8.270 nan 0.000 0.543 74 N N 1.454 120.124 118.700 -0.050 0.000 2.672 74 N HA 0.124 4.858 4.740 -0.012 0.000 0.295 74 N C 0.598 176.129 175.510 0.036 0.000 1.924 74 N CA -0.031 53.017 53.050 -0.003 0.000 0.851 74 N CB 0.051 38.533 38.487 -0.007 0.000 1.281 74 N HN 0.522 nan 8.380 nan 0.000 0.494 75 L N -0.805 120.435 121.223 0.028 0.000 2.187 75 L HA -0.146 4.187 4.340 -0.012 0.000 0.213 75 L C 1.408 178.407 176.870 0.215 0.000 1.100 75 L CA 0.969 55.863 54.840 0.089 0.000 0.765 75 L CB -0.277 41.758 42.059 -0.040 0.000 0.904 75 L HN 0.434 nan 8.230 nan 0.000 0.437 76 c N -0.677 118.080 118.600 0.262 0.000 2.697 76 c HA 0.124 4.687 4.570 -0.012 0.000 0.267 76 c C 1.247 175.400 174.090 0.105 0.000 1.278 76 c CA -0.582 55.869 56.329 0.202 0.000 1.708 76 c CB -1.358 41.281 42.510 0.215 0.000 1.860 76 c HN 0.603 nan 8.230 nan 0.000 0.589 77 N N 1.580 120.329 118.700 0.081 0.000 2.727 77 N HA -0.177 4.556 4.740 -0.012 0.000 0.251 77 N C -0.706 174.819 175.510 0.026 0.000 1.040 77 N CA 1.398 54.473 53.050 0.042 0.000 0.712 77 N CB -1.094 37.416 38.487 0.037 0.000 0.912 77 N HN 0.779 nan 8.380 nan 0.000 0.545 78 I N -3.909 116.673 120.570 0.020 0.000 2.918 78 I HA 0.628 4.791 4.170 -0.012 0.000 0.301 78 I C -2.849 173.250 176.117 -0.030 0.000 1.312 78 I CA -2.012 59.287 61.300 -0.002 0.000 1.007 78 I CB 2.708 40.708 38.000 0.001 0.000 1.281 78 I HN -0.253 nan 8.210 nan 0.000 0.440 79 P HA 0.179 nan 4.420 nan 0.000 0.279 79 P C 0.444 177.652 177.300 -0.153 0.000 1.239 79 P CA -0.228 62.818 63.100 -0.090 0.000 0.789 79 P CB 1.500 33.158 31.700 -0.070 0.000 0.933 80 c N 1.540 119.966 118.600 -0.290 0.000 2.410 80 c HA -0.128 4.435 4.570 -0.012 0.000 0.281 80 c C 2.940 176.763 174.090 -0.445 0.000 1.318 80 c CA 1.781 57.774 56.329 -0.561 0.000 1.776 80 c CB -1.931 39.779 42.510 -1.335 0.000 1.942 80 c HN 0.713 nan 8.230 nan 0.000 0.508 81 S N 1.871 117.411 115.700 -0.267 0.000 2.419 81 S HA -0.104 4.359 4.470 -0.012 0.000 0.233 81 S C 1.910 176.485 174.600 -0.042 0.000 1.016 81 S CA 1.284 59.427 58.200 -0.096 0.000 0.974 81 S CB -0.484 62.688 63.200 -0.046 0.000 0.786 81 S HN 0.653 nan 8.310 nan 0.000 0.492 82 A N 1.832 124.617 122.820 -0.058 0.000 2.019 82 A HA 0.188 4.501 4.320 -0.012 0.000 0.219 82 A C 2.125 179.704 177.584 -0.007 0.000 1.164 82 A CA 1.108 53.129 52.037 -0.026 0.000 0.644 82 A CB -0.753 18.229 19.000 -0.030 0.000 0.805 82 A HN 0.587 nan 8.150 nan 0.000 0.449 83 L N -0.771 120.449 121.223 -0.005 0.000 2.610 83 L HA 0.051 4.384 4.340 -0.012 0.000 0.232 83 L C 1.442 178.364 176.870 0.087 0.000 1.149 83 L CA 0.213 55.079 54.840 0.043 0.000 0.872 83 L CB -0.189 41.919 42.059 0.081 0.000 0.992 83 L HN 0.357 nan 8.230 nan 0.000 0.447 84 L N -1.846 119.429 121.223 0.086 0.000 2.640 84 L HA 0.146 4.479 4.340 -0.012 0.000 0.230 84 L C 1.377 178.297 176.870 0.083 0.000 1.123 84 L CA -0.192 54.713 54.840 0.108 0.000 0.900 84 L CB 0.189 42.324 42.059 0.128 0.000 1.146 84 L HN 0.073 nan 8.230 nan 0.000 0.484 85 S N -0.403 115.334 115.700 0.061 0.000 2.569 85 S HA -0.009 4.454 4.470 -0.012 0.000 0.274 85 S C 1.468 176.117 174.600 0.082 0.000 1.353 85 S CA -0.125 58.107 58.200 0.054 0.000 1.023 85 S CB 1.116 64.336 63.200 0.033 0.000 0.876 85 S HN 0.219 nan 8.310 nan 0.000 0.540 86 S N 1.390 117.132 115.700 0.070 0.000 2.481 86 S HA -0.012 4.451 4.470 -0.012 0.000 0.231 86 S C 0.439 175.129 174.600 0.151 0.000 0.996 86 S CA 0.410 58.662 58.200 0.087 0.000 0.942 86 S CB -0.205 62.999 63.200 0.006 0.000 0.768 86 S HN 0.792 nan 8.310 nan 0.000 0.520 87 D N 1.644 122.103 120.400 0.098 0.000 2.313 87 D HA 0.140 4.773 4.640 -0.012 0.000 0.239 87 D C 1.048 177.361 176.300 0.021 0.000 1.142 87 D CA -0.470 53.581 54.000 0.086 0.000 0.847 87 D CB 0.656 41.487 40.800 0.052 0.000 1.082 87 D HN 0.306 nan 8.370 nan 0.000 0.480 88 I N 0.949 121.496 120.570 -0.040 0.000 3.444 88 I HA -0.061 4.102 4.170 -0.012 0.000 0.287 88 I C 1.277 177.176 176.117 -0.364 0.000 1.302 88 I CA -0.025 61.152 61.300 -0.205 0.000 1.368 88 I CB -0.283 37.520 38.000 -0.328 0.000 1.048 88 I HN 0.098 nan 8.210 nan 0.000 0.487 89 T N 2.090 116.418 114.554 -0.377 0.000 2.624 89 T HA -0.273 4.070 4.350 -0.012 0.000 0.268 89 T C 2.164 176.733 174.700 -0.218 0.000 1.041 89 T CA 2.255 64.136 62.100 -0.364 0.000 1.159 89 T CB -0.394 68.412 68.868 -0.103 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.044 123.787 122.820 -0.128 0.000 1.902 90 A HA -0.097 4.216 4.320 -0.012 0.000 0.217 90 A C 2.655 180.181 177.584 -0.097 0.000 1.181 90 A CA 2.031 54.018 52.037 -0.084 0.000 0.623 90 A CB -0.929 18.045 19.000 -0.044 0.000 0.818 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 S N -0.581 115.051 115.700 -0.112 0.000 2.356 91 S HA -0.131 4.332 4.470 -0.012 0.000 0.223 91 S C 1.940 176.438 174.600 -0.170 0.000 1.032 91 S CA 1.469 59.609 58.200 -0.100 0.000 1.005 91 S CB -0.441 62.706 63.200 -0.089 0.000 0.867 91 S HN 0.352 nan 8.310 nan 0.000 0.449 92 V N 2.900 122.647 119.914 -0.278 0.000 2.295 92 V HA -0.180 3.933 4.120 -0.012 0.000 0.246 92 V C 2.125 178.023 176.094 -0.327 0.000 1.049 92 V CA 1.662 63.739 62.300 -0.372 0.000 1.024 92 V CB -0.832 30.712 31.823 -0.464 0.000 0.648 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.558 117.998 118.700 -0.239 0.000 2.104 93 N HA -0.186 4.547 4.740 -0.012 0.000 0.190 93 N C 1.841 177.265 175.510 -0.144 0.000 1.024 93 N CA 1.784 54.725 53.050 -0.182 0.000 0.853 93 N CB -0.908 37.514 38.487 -0.108 0.000 1.008 93 N HN 0.568 nan 8.380 nan 0.000 0.424 94 c N 0.839 119.373 118.600 -0.110 0.000 2.466 94 c HA 0.178 4.741 4.570 -0.012 0.000 0.278 94 c C 2.744 176.743 174.090 -0.151 0.000 1.288 94 c CA 0.885 57.166 56.329 -0.079 0.000 1.722 94 c CB -1.224 41.271 42.510 -0.024 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.352 123.102 122.820 -0.117 0.000 1.940 95 A HA -0.197 4.116 4.320 -0.012 0.000 0.219 95 A C 2.192 179.757 177.584 -0.032 0.000 1.176 95 A CA 1.850 53.900 52.037 0.023 0.000 0.631 95 A CB -0.578 18.413 19.000 -0.015 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.183 120.073 120.400 -0.240 0.000 2.097 96 K HA -0.133 4.180 4.320 -0.012 0.000 0.206 96 K C 2.010 178.621 176.600 0.017 0.000 1.049 96 K CA 1.583 57.706 56.287 -0.274 0.000 0.933 96 K CB -0.140 32.002 32.500 -0.596 0.000 0.717 96 K HN 0.465 nan 8.250 nan 0.000 0.442 97 K N 0.625 120.997 120.400 -0.047 0.000 2.057 97 K HA -0.057 4.256 4.320 -0.012 0.000 0.206 97 K C 2.125 178.663 176.600 -0.102 0.000 1.050 97 K CA 1.097 57.388 56.287 0.007 0.000 0.935 97 K CB -0.110 32.429 32.500 0.065 0.000 0.715 97 K HN 0.097 nan 8.250 nan 0.000 0.439 98 I N 0.607 120.923 120.570 -0.423 0.000 2.142 98 I HA -0.253 3.910 4.170 -0.012 0.000 0.240 98 I C 2.359 178.341 176.117 -0.226 0.000 1.078 98 I CA 0.949 61.821 61.300 -0.714 0.000 1.343 98 I CB -0.312 37.020 38.000 -1.112 0.000 1.046 98 I HN -0.037 nan 8.210 nan 0.000 0.405 99 V N 0.081 120.023 119.914 0.048 0.000 2.867 99 V HA -0.208 3.905 4.120 -0.012 0.000 0.260 99 V C 2.120 178.315 176.094 0.168 0.000 1.099 99 V CA 2.098 64.506 62.300 0.181 0.000 1.122 99 V CB -0.143 31.943 31.823 0.439 0.000 0.708 99 V HN 0.385 nan 8.190 nan 0.000 0.490 100 S N -0.759 115.040 115.700 0.165 0.000 2.548 100 S HA -0.014 4.449 4.470 -0.012 0.000 0.215 100 S C 1.312 175.969 174.600 0.095 0.000 0.976 100 S CA 0.544 58.828 58.200 0.141 0.000 0.908 100 S CB -0.105 63.195 63.200 0.166 0.000 0.781 100 S HN 0.670 nan 8.310 nan 0.000 0.519 101 D N 1.034 121.481 120.400 0.079 0.000 2.392 101 D HA 0.109 4.742 4.640 -0.012 0.000 0.228 101 D C 1.497 177.821 176.300 0.040 0.000 1.003 101 D CA 1.023 55.074 54.000 0.084 0.000 0.917 101 D CB -0.242 40.640 40.800 0.138 0.000 0.890 101 D HN 0.463 nan 8.370 nan 0.000 0.532 102 G N -0.026 108.798 108.800 0.040 0.000 2.339 102 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.209 102 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.209 102 G C 1.077 175.996 174.900 0.032 0.000 1.015 102 G CA 0.052 45.169 45.100 0.029 0.000 0.635 102 G HN 0.292 nan 8.290 nan 0.000 0.499 103 N N 2.174 120.884 118.700 0.017 0.000 2.270 103 N HA 0.373 5.106 4.740 -0.012 0.000 0.198 103 N C 1.606 177.144 175.510 0.047 0.000 1.117 103 N CA 1.556 54.623 53.050 0.028 0.000 0.845 103 N CB 0.520 39.008 38.487 0.001 0.000 0.980 103 N HN 1.415 nan 8.380 nan 0.000 0.486 104 G N 1.890 110.721 108.800 0.052 0.000 2.582 104 G HA2 -0.353 3.600 3.960 -0.012 0.000 0.288 104 G HA3 -0.353 3.600 3.960 -0.012 0.000 0.288 104 G C 0.797 175.581 174.900 -0.193 0.000 1.247 104 G CA 0.343 45.473 45.100 0.049 0.000 0.972 104 G HN 0.259 nan 8.290 nan 0.000 0.557 105 M N 1.514 120.731 119.600 -0.638 0.000 2.659 105 M HA 0.034 4.507 4.480 -0.012 0.000 0.243 105 M C 1.983 178.165 176.300 -0.198 0.000 1.111 105 M CA 0.481 55.277 55.300 -0.840 0.000 1.070 105 M CB -0.348 30.800 32.600 -2.419 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.073 119.821 118.700 0.080 0.000 2.519 106 N HA -0.075 4.658 4.740 -0.012 0.000 0.186 106 N C 1.617 177.213 175.510 0.143 0.000 1.062 106 N CA 1.020 54.261 53.050 0.318 0.000 0.910 106 N CB -0.020 38.619 38.487 0.253 0.000 0.958 106 N HN 0.357 nan 8.380 nan 0.000 0.445 107 A N 0.303 123.096 122.820 -0.046 0.000 2.019 107 A HA -0.111 4.202 4.320 -0.012 0.000 0.219 107 A C 0.682 178.094 177.584 -0.286 0.000 1.164 107 A CA 0.562 52.440 52.037 -0.267 0.000 0.644 107 A CB -0.218 18.416 19.000 -0.609 0.000 0.805 107 A HN 0.289 nan 8.150 nan 0.000 0.449 108 W N -0.092 121.217 121.300 0.015 0.000 2.311 108 W HA 0.349 5.003 4.660 -0.011 0.000 0.317 108 W C 1.131 177.734 176.519 0.140 0.000 1.065 108 W CA -0.780 56.602 57.345 0.061 0.000 1.364 108 W CB 1.042 30.513 29.460 0.017 0.000 1.233 108 W HN 0.050 nan 8.180 nan 0.000 0.409 109 V N 4.956 125.021 119.914 0.251 0.000 2.324 109 V HA -0.331 3.782 4.120 -0.012 0.000 0.250 109 V C 2.028 178.220 176.094 0.163 0.000 1.060 109 V CA 3.082 65.486 62.300 0.173 0.000 1.042 109 V CB -0.363 31.524 31.823 0.108 0.000 0.650 109 V HN 0.606 nan 8.190 nan 0.000 0.450 110 A N -1.467 121.471 122.820 0.196 0.000 1.969 110 A HA -0.234 4.079 4.320 -0.012 0.000 0.218 110 A C 1.913 179.580 177.584 0.137 0.000 1.169 110 A CA 1.716 53.832 52.037 0.132 0.000 0.635 110 A CB -0.967 18.134 19.000 0.169 0.000 0.810 110 A HN 0.879 nan 8.150 nan 0.000 0.445 111 W N 0.546 121.886 121.300 0.066 0.000 2.379 111 W HA -0.111 4.542 4.660 -0.012 0.000 0.307 111 W C 2.357 178.886 176.519 0.017 0.000 1.200 111 W CA 1.779 59.129 57.345 0.007 0.000 1.297 111 W CB -0.196 29.231 29.460 -0.055 0.000 1.140 111 W HN 0.251 nan 8.180 nan 0.000 0.507 112 R N 0.183 120.726 120.500 0.072 0.000 2.081 112 R HA -0.183 4.150 4.340 -0.012 0.000 0.235 112 R C 1.708 177.862 176.300 -0.244 0.000 1.131 112 R CA 1.888 57.895 56.100 -0.156 0.000 0.960 112 R CB -0.557 29.807 30.300 0.107 0.000 0.856 112 R HN 0.191 nan 8.270 nan 0.000 0.436 113 N N -0.076 118.540 118.700 -0.141 0.000 2.415 113 N HA -0.032 4.702 4.740 -0.012 0.000 0.176 113 N C 0.971 176.356 175.510 -0.209 0.000 1.042 113 N CA 0.869 53.829 53.050 -0.149 0.000 0.902 113 N CB 0.270 38.699 38.487 -0.097 0.000 0.986 113 N HN 0.289 nan 8.380 nan 0.000 0.447 114 R N -1.601 118.750 120.500 -0.249 0.000 2.517 114 R HA 0.330 4.663 4.340 -0.012 0.000 0.265 114 R C 0.953 177.153 176.300 -0.168 0.000 0.921 114 R CA 0.038 55.962 56.100 -0.293 0.000 1.054 114 R CB 0.480 30.426 30.300 -0.590 0.000 1.340 114 R HN 0.112 nan 8.270 nan 0.000 0.551 115 c N 0.556 118.986 118.600 -0.283 0.000 2.478 115 c HA 0.193 4.756 4.570 -0.012 0.000 0.397 115 c C 1.005 174.812 174.090 -0.471 0.000 1.360 115 c CA -0.477 55.694 56.329 -0.263 0.000 2.191 115 c CB 0.104 42.462 42.510 -0.254 0.000 2.654 115 c HN 0.259 nan 8.230 nan 0.000 0.548 116 K N 1.355 121.152 120.400 -1.006 0.000 2.491 116 K HA 0.271 4.584 4.320 -0.012 0.000 0.279 116 K C 1.160 177.549 176.600 -0.352 0.000 1.026 116 K CA 1.266 57.011 56.287 -0.902 0.000 1.070 116 K CB -0.236 31.598 32.500 -1.111 0.000 0.887 116 K HN 0.667 nan 8.250 nan 0.000 0.481 117 G N 2.549 111.250 108.800 -0.166 0.000 2.162 117 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.260 117 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.260 117 G C 0.204 175.082 174.900 -0.036 0.000 0.976 117 G CA 0.794 45.851 45.100 -0.071 0.000 0.655 117 G HN 0.835 nan 8.290 nan 0.000 0.533 118 T N -2.588 111.953 114.554 -0.021 0.000 2.910 118 T HA 0.549 4.892 4.350 -0.012 0.000 0.279 118 T C -0.039 174.706 174.700 0.075 0.000 0.989 118 T CA 0.200 62.319 62.100 0.031 0.000 0.968 118 T CB 1.941 70.852 68.868 0.071 0.000 1.135 118 T HN 0.066 nan 8.240 nan 0.000 0.562 119 D N 1.189 121.635 120.400 0.077 0.000 2.551 119 D HA 0.114 4.748 4.640 -0.012 0.000 0.223 119 D C 1.569 177.951 176.300 0.137 0.000 1.144 119 D CA -0.477 53.568 54.000 0.076 0.000 1.025 119 D CB -0.324 40.493 40.800 0.028 0.000 1.085 119 D HN 0.514 nan 8.370 nan 0.000 0.506 120 V N 1.342 121.383 119.914 0.212 0.000 2.913 120 V HA -0.135 3.978 4.120 -0.012 0.000 0.260 120 V C 1.958 178.240 176.094 0.312 0.000 1.098 120 V CA 0.917 63.441 62.300 0.374 0.000 1.121 120 V CB -0.340 31.687 31.823 0.340 0.000 0.714 120 V HN 0.402 nan 8.190 nan 0.000 0.487 121 Q N 1.408 121.311 119.800 0.171 0.000 2.226 121 Q HA -0.139 4.194 4.340 -0.012 0.000 0.204 121 Q C 2.169 178.216 176.000 0.079 0.000 0.975 121 Q CA 2.004 57.883 55.803 0.125 0.000 0.866 121 Q CB -0.331 28.454 28.738 0.078 0.000 0.915 121 Q HN 0.747 nan 8.270 nan 0.000 0.440 122 A N -0.404 122.415 122.820 -0.001 0.000 2.024 122 A HA -0.173 4.140 4.320 -0.012 0.000 0.220 122 A C 1.608 179.063 177.584 -0.215 0.000 1.164 122 A CA 1.110 53.054 52.037 -0.155 0.000 0.643 122 A CB -1.148 17.680 19.000 -0.285 0.000 0.806 122 A HN 0.562 nan 8.150 nan 0.000 0.451 123 W N 0.019 121.357 121.300 0.063 0.000 2.525 123 W HA 0.053 4.705 4.660 -0.014 0.000 0.259 123 W C 1.690 178.240 176.519 0.053 0.000 1.253 123 W CA 0.945 58.331 57.345 0.068 0.000 1.262 123 W CB -0.138 29.372 29.460 0.084 0.000 1.122 123 W HN 0.530 nan 8.180 nan 0.000 0.607 124 I N -0.660 120.028 120.570 0.198 0.000 4.154 124 I HA 0.333 4.496 4.170 -0.012 0.000 0.334 124 I C 0.809 176.966 176.117 0.067 0.000 1.371 124 I CA -0.719 60.659 61.300 0.130 0.000 1.110 124 I CB -0.330 37.744 38.000 0.125 0.000 1.085 124 I HN -0.317 nan 8.210 nan 0.000 0.398 125 R N 2.207 122.729 120.500 0.037 0.000 2.585 125 R HA 0.484 4.817 4.340 -0.012 0.000 0.275 125 R C 0.942 177.247 176.300 0.008 0.000 1.018 125 R CA 0.671 56.777 56.100 0.010 0.000 1.072 125 R CB -0.427 29.861 30.300 -0.020 0.000 0.953 125 R HN 0.451 nan 8.270 nan 0.000 0.419 126 G N 0.817 109.623 108.800 0.009 0.000 2.199 126 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.254 126 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.254 126 G C 0.060 174.969 174.900 0.014 0.000 0.982 126 G CA 0.118 45.223 45.100 0.008 0.000 0.632 126 G HN 0.836 nan 8.290 nan 0.000 0.529 127 c N 0.565 119.177 118.600 0.021 0.000 2.466 127 c HA 0.668 5.231 4.570 -0.012 0.000 0.379 127 c C 1.134 175.234 174.090 0.017 0.000 1.251 127 c CA -0.629 55.713 56.329 0.021 0.000 2.263 127 c CB 1.008 43.535 42.510 0.027 0.000 2.511 127 c HN 0.556 nan 8.230 nan 0.000 0.573 128 R N 2.121 122.629 120.500 0.013 0.000 2.408 128 R HA 0.441 4.774 4.340 -0.012 0.000 0.308 128 R C -0.599 175.707 176.300 0.009 0.000 1.210 128 R CA -0.359 55.747 56.100 0.010 0.000 1.115 128 R CB -0.275 30.029 30.300 0.007 0.000 1.127 128 R HN 0.574 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502