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 2zq4_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 0.000 176.617 176.600 0.028 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 2 V N 2.177 122.097 119.914 0.010 0.000 2.350 2 V HA 0.406 4.525 4.120 -0.000 0.000 0.276 2 V C -0.626 175.501 176.094 0.055 0.000 1.028 2 V CA -0.500 61.867 62.300 0.112 0.000 0.860 2 V CB 0.206 32.094 31.823 0.109 0.000 0.990 2 V HN 0.550 nan 8.190 nan 0.000 0.453 3 F N 2.511 122.491 119.950 0.050 0.000 2.406 3 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 3 F C 1.249 176.960 175.800 -0.148 0.000 1.153 3 F CA 0.474 58.432 58.000 -0.070 0.000 1.218 3 F CB 0.889 39.796 39.000 -0.155 0.000 1.215 3 F HN 0.552 nan 8.300 nan 0.000 0.570 4 G N 1.353 110.155 108.800 0.004 0.000 2.451 4 G HA2 0.259 4.219 3.960 -0.000 0.000 0.303 4 G HA3 0.259 4.219 3.960 -0.000 0.000 0.303 4 G C 0.679 175.387 174.900 -0.321 0.000 1.166 4 G CA -0.609 44.439 45.100 -0.087 0.000 0.884 4 G HN 0.756 nan 8.290 nan 0.000 0.514 5 R N 0.022 120.320 120.500 -0.337 0.000 2.097 5 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 5 R C 2.299 178.494 176.300 -0.175 0.000 1.135 5 R CA 2.386 58.277 56.100 -0.349 0.000 0.934 5 R CB -0.626 29.706 30.300 0.053 0.000 0.846 5 R HN 0.541 nan 8.270 nan 0.000 0.431 6 c N 0.311 118.872 118.600 -0.064 0.000 2.450 6 c HA 0.008 4.578 4.570 -0.000 0.000 0.279 6 c C 2.492 176.568 174.090 -0.023 0.000 1.335 6 c CA 0.467 56.781 56.329 -0.025 0.000 1.749 6 c CB -0.702 41.806 42.510 -0.004 0.000 1.963 6 c HN 0.647 nan 8.230 nan 0.000 0.501 7 E N 0.684 120.877 120.200 -0.011 0.000 2.085 7 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 7 E C 2.025 178.683 176.600 0.096 0.000 0.994 7 E CA 1.175 57.614 56.400 0.066 0.000 0.801 7 E CB -0.143 29.619 29.700 0.103 0.000 0.743 7 E HN 0.517 nan 8.360 nan 0.000 0.453 8 L N 0.663 121.866 121.223 -0.033 0.000 2.072 8 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 8 L C 2.280 179.038 176.870 -0.187 0.000 1.079 8 L CA 1.934 56.609 54.840 -0.275 0.000 0.752 8 L CB -0.655 41.087 42.059 -0.529 0.000 0.906 8 L HN 0.159 nan 8.230 nan 0.000 0.436 9 A N -0.332 122.420 122.820 -0.114 0.000 1.917 9 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 9 A C 2.438 180.001 177.584 -0.035 0.000 1.182 9 A CA 2.097 54.107 52.037 -0.045 0.000 0.633 9 A CB -1.169 17.834 19.000 0.006 0.000 0.819 9 A HN 0.569 nan 8.150 nan 0.000 0.448 10 A N -0.412 122.393 122.820 -0.025 0.000 1.898 10 A HA 0.238 4.558 4.320 -0.000 0.000 0.216 10 A C 2.523 180.093 177.584 -0.023 0.000 1.181 10 A CA 1.934 53.962 52.037 -0.015 0.000 0.620 10 A CB -1.035 17.965 19.000 0.000 0.000 0.819 10 A HN 1.078 nan 8.150 nan 0.000 0.442 11 A N -0.459 122.354 122.820 -0.010 0.000 1.902 11 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 11 A C 2.264 179.867 177.584 0.032 0.000 1.181 11 A CA 1.885 53.934 52.037 0.020 0.000 0.623 11 A CB -0.548 18.476 19.000 0.040 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -1.085 118.473 119.600 -0.069 0.000 2.175 12 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 12 M C 2.254 178.493 176.300 -0.102 0.000 1.063 12 M CA 1.831 57.060 55.300 -0.118 0.000 1.119 12 M CB -0.251 32.234 32.600 -0.192 0.000 1.377 12 M HN 0.464 nan 8.290 nan 0.000 0.415 13 K N 0.674 121.032 120.400 -0.070 0.000 2.026 13 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 13 K C 1.981 178.533 176.600 -0.080 0.000 1.048 13 K CA 1.472 57.725 56.287 -0.056 0.000 0.929 13 K CB 0.010 32.493 32.500 -0.029 0.000 0.713 13 K HN 0.234 nan 8.250 nan 0.000 0.439 14 R N -0.670 119.763 120.500 -0.111 0.000 2.159 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 14 R C 1.362 177.486 176.300 -0.293 0.000 1.131 14 R CA 1.536 57.517 56.100 -0.197 0.000 0.982 14 R CB -0.303 29.837 30.300 -0.266 0.000 0.868 14 R HN 0.426 nan 8.270 nan 0.000 0.453 15 H N -1.098 117.892 119.070 -0.134 0.000 2.524 15 H HA 0.178 4.734 4.556 -0.000 0.000 0.280 15 H C 0.902 176.109 175.328 -0.201 0.000 1.018 15 H CA 0.416 56.362 56.048 -0.170 0.000 1.165 15 H CB 0.666 30.297 29.762 -0.219 0.000 1.411 15 H HN 0.421 nan 8.280 nan 0.000 0.569 16 G N 0.655 109.404 108.800 -0.085 0.000 2.160 16 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.251 16 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.251 16 G C 0.883 175.715 174.900 -0.114 0.000 1.008 16 G CA 0.419 45.478 45.100 -0.067 0.000 0.724 16 G HN 0.462 nan 8.290 nan 0.000 0.514 17 L N -0.280 120.799 121.223 -0.240 0.000 2.418 17 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 17 L C 1.304 178.117 176.870 -0.095 0.000 1.125 17 L CA 0.322 54.901 54.840 -0.435 0.000 0.835 17 L CB -0.002 41.475 42.059 -0.970 0.000 0.953 17 L HN 0.247 nan 8.230 nan 0.000 0.454 18 D N 1.255 121.666 120.400 0.017 0.000 2.363 18 D HA -0.028 4.612 4.640 -0.000 0.000 0.263 18 D C 0.381 176.787 176.300 0.177 0.000 1.258 18 D CA 0.487 54.568 54.000 0.135 0.000 0.907 18 D CB -0.065 40.786 40.800 0.084 0.000 1.107 18 D HN 0.181 nan 8.370 nan 0.000 0.495 19 N N 1.617 120.470 118.700 0.256 0.000 2.850 19 N HA -0.311 4.429 4.740 -0.000 0.000 0.249 19 N C -0.756 174.886 175.510 0.220 0.000 1.060 19 N CA 0.228 53.401 53.050 0.205 0.000 0.825 19 N CB -1.683 36.868 38.487 0.106 0.000 1.132 19 N HN 0.471 nan 8.380 nan 0.000 0.564 20 Y N 2.246 122.676 120.300 0.217 0.000 2.650 20 Y HA 0.045 4.595 4.550 -0.000 0.000 0.331 20 Y C 1.063 177.144 175.900 0.302 0.000 1.165 20 Y CA 0.244 58.456 58.100 0.186 0.000 1.473 20 Y CB 0.371 38.886 38.460 0.092 0.000 1.224 20 Y HN 0.035 nan 8.280 nan 0.000 0.533 21 R N 3.982 124.283 120.500 -0.332 0.000 3.741 21 R HA -0.220 4.120 4.340 -0.000 0.000 0.292 21 R C 0.978 177.240 176.300 -0.063 0.000 1.176 21 R CA 1.060 57.070 56.100 -0.150 0.000 0.794 21 R CB -2.116 28.191 30.300 0.012 0.000 1.213 21 R HN 1.449 nan 8.270 nan 0.000 0.494 22 G N -1.858 106.891 108.800 -0.086 0.000 2.176 22 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.232 22 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.232 22 G C -0.324 174.384 174.900 -0.320 0.000 0.986 22 G CA 0.230 45.188 45.100 -0.236 0.000 0.643 22 G HN 0.320 nan 8.290 nan 0.000 0.522 23 Y N 2.454 122.817 120.300 0.104 0.000 2.369 23 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 23 Y C 1.120 177.132 175.900 0.188 0.000 0.961 23 Y CA -0.368 57.772 58.100 0.067 0.000 1.186 23 Y CB 1.301 39.675 38.460 -0.143 0.000 1.139 23 Y HN 0.372 nan 8.280 nan 0.000 0.494 24 S N 2.666 118.518 115.700 0.252 0.000 2.580 24 S HA 0.028 4.498 4.470 -0.000 0.000 0.266 24 S C 1.339 176.139 174.600 0.335 0.000 1.354 24 S CA -0.675 57.673 58.200 0.247 0.000 1.008 24 S CB 0.670 63.972 63.200 0.169 0.000 0.898 24 S HN 0.877 nan 8.310 nan 0.000 0.555 25 L N 1.441 122.846 121.223 0.304 0.000 2.043 25 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 25 L C 2.673 179.712 176.870 0.281 0.000 1.075 25 L CA 2.131 57.160 54.840 0.316 0.000 0.752 25 L CB -1.511 40.655 42.059 0.178 0.000 0.891 25 L HN 1.061 nan 8.230 nan 0.000 0.432 26 G N -0.601 108.336 108.800 0.229 0.000 2.469 26 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 26 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 26 G C 1.210 176.204 174.900 0.156 0.000 1.136 26 G CA 1.269 46.514 45.100 0.241 0.000 0.759 26 G HN 0.488 nan 8.290 nan 0.000 0.562 27 N N -0.142 118.632 118.700 0.122 0.000 2.069 27 N HA -0.135 4.604 4.740 -0.000 0.000 0.191 27 N C 1.886 177.270 175.510 -0.210 0.000 1.031 27 N CA 1.609 54.669 53.050 0.017 0.000 0.852 27 N CB -0.277 38.121 38.487 -0.149 0.000 1.018 27 N HN 0.627 nan 8.380 nan 0.000 0.423 28 W N 0.414 121.629 121.300 -0.142 0.000 2.381 28 W HA -0.041 4.618 4.660 -0.001 0.000 0.301 28 W C 2.082 178.455 176.519 -0.243 0.000 1.205 28 W CA 0.231 57.407 57.345 -0.283 0.000 1.285 28 W CB -0.634 28.676 29.460 -0.250 0.000 1.133 28 W HN -0.129 nan 8.180 nan 0.000 0.521 29 V N -0.491 119.456 119.914 0.054 0.000 2.358 29 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 29 V C 2.160 178.097 176.094 -0.263 0.000 1.047 29 V CA 1.720 64.030 62.300 0.016 0.000 1.035 29 V CB -1.230 30.669 31.823 0.128 0.000 0.658 29 V HN 0.421 nan 8.190 nan 0.000 0.452 30 c N 0.463 118.703 118.600 -0.601 0.000 2.429 30 c HA -0.098 4.471 4.570 -0.000 0.000 0.277 30 c C 3.087 176.839 174.090 -0.563 0.000 1.262 30 c CA 0.866 56.493 56.329 -1.171 0.000 1.733 30 c CB -1.207 40.728 42.510 -0.957 0.000 2.010 30 c HN 0.581 nan 8.230 nan 0.000 0.483 31 A N 0.375 123.047 122.820 -0.247 0.000 1.877 31 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 31 A C 2.484 179.942 177.584 -0.209 0.000 1.186 31 A CA 2.290 54.235 52.037 -0.152 0.000 0.620 31 A CB -1.202 17.575 19.000 -0.372 0.000 0.822 31 A HN 0.844 nan 8.150 nan 0.000 0.443 32 A N -0.203 122.489 122.820 -0.213 0.000 1.930 32 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 32 A C 2.054 179.441 177.584 -0.328 0.000 1.175 32 A CA 2.335 54.293 52.037 -0.133 0.000 0.627 32 A CB -0.405 18.633 19.000 0.063 0.000 0.815 32 A HN 0.486 nan 8.150 nan 0.000 0.443 33 K N -0.577 119.403 120.400 -0.700 0.000 2.009 33 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 33 K C 1.265 177.413 176.600 -0.753 0.000 1.049 33 K CA 1.916 57.440 56.287 -1.272 0.000 0.929 33 K CB -0.605 30.978 32.500 -1.527 0.000 0.714 33 K HN 0.341 nan 8.250 nan 0.000 0.440 34 F N 1.095 120.845 119.950 -0.334 0.000 2.615 34 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 34 F C 2.033 177.772 175.800 -0.101 0.000 1.124 34 F CA 0.492 58.386 58.000 -0.178 0.000 1.451 34 F CB -0.030 38.888 39.000 -0.137 0.000 1.103 34 F HN 0.097 nan 8.300 nan 0.000 0.569 35 E N -0.315 119.917 120.200 0.054 0.000 2.060 35 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 35 E C 1.949 178.574 176.600 0.042 0.000 0.974 35 E CA 1.591 58.040 56.400 0.081 0.000 0.808 35 E CB -0.262 29.499 29.700 0.102 0.000 0.768 35 E HN 0.375 nan 8.360 nan 0.000 0.453 36 S N -0.717 114.972 115.700 -0.018 0.000 2.787 36 S HA 0.101 4.570 4.470 -0.000 0.000 0.255 36 S C 0.410 174.991 174.600 -0.033 0.000 1.051 36 S CA 0.183 58.385 58.200 0.005 0.000 1.124 36 S CB 0.150 63.378 63.200 0.047 0.000 1.104 36 S HN 0.097 nan 8.310 nan 0.000 0.623 37 N N 1.267 119.869 118.700 -0.163 0.000 2.740 37 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 37 N C -0.488 174.940 175.510 -0.136 0.000 1.062 37 N CA 0.842 53.738 53.050 -0.257 0.000 0.704 37 N CB -2.404 36.033 38.487 -0.084 0.000 0.968 37 N HN 0.541 nan 8.380 nan 0.000 0.547 38 F N -3.182 116.776 119.950 0.013 0.000 3.069 38 F HA -0.290 4.237 4.527 -0.000 0.000 0.285 38 F C 0.810 176.693 175.800 0.139 0.000 0.827 38 F CA 1.108 59.145 58.000 0.063 0.000 1.108 38 F CB -2.164 36.898 39.000 0.104 0.000 1.252 38 F HN 0.539 nan 8.300 nan 0.000 0.483 39 N N 0.142 118.983 118.700 0.235 0.000 2.425 39 N HA 0.349 5.089 4.740 -0.000 0.000 0.268 39 N C 1.230 176.849 175.510 0.181 0.000 0.991 39 N CA 0.452 53.620 53.050 0.196 0.000 0.931 39 N CB 0.934 39.495 38.487 0.123 0.000 1.130 39 N HN 0.196 nan 8.380 nan 0.000 0.493 40 T N 0.574 115.250 114.554 0.203 0.000 3.007 40 T HA -0.110 4.239 4.350 -0.000 0.000 0.270 40 T C 1.051 175.829 174.700 0.131 0.000 1.107 40 T CA 1.039 63.243 62.100 0.173 0.000 1.118 40 T CB 0.007 68.991 68.868 0.193 0.000 0.889 40 T HN 0.590 nan 8.240 nan 0.000 0.506 41 Q N 0.509 120.376 119.800 0.113 0.000 2.282 41 Q HA 0.466 4.806 4.340 -0.000 0.000 0.206 41 Q C 0.714 176.765 176.000 0.084 0.000 0.878 41 Q CA -0.298 55.563 55.803 0.098 0.000 0.944 41 Q CB 0.433 29.217 28.738 0.077 0.000 1.100 41 Q HN 0.670 nan 8.270 nan 0.000 0.509 42 A N 1.840 124.708 122.820 0.080 0.000 2.511 42 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 42 A C 0.435 178.033 177.584 0.023 0.000 1.069 42 A CA 0.367 52.435 52.037 0.051 0.000 0.763 42 A CB 0.130 19.162 19.000 0.053 0.000 1.001 42 A HN 0.219 nan 8.150 nan 0.000 0.498 43 T N -0.213 114.321 114.554 -0.033 0.000 2.903 43 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 43 T C -0.902 173.719 174.700 -0.132 0.000 1.093 43 T CA -0.886 61.123 62.100 -0.152 0.000 1.002 43 T CB 1.593 70.333 68.868 -0.214 0.000 1.127 43 T HN 0.730 nan 8.240 nan 0.000 0.488 44 N N 0.547 119.139 118.700 -0.179 0.000 2.454 44 N HA 0.357 5.097 4.740 -0.000 0.000 0.291 44 N C -1.014 174.421 175.510 -0.124 0.000 1.079 44 N CA -0.673 52.315 53.050 -0.104 0.000 0.893 44 N CB 1.695 40.153 38.487 -0.049 0.000 1.512 44 N HN 0.577 nan 8.380 nan 0.000 0.497 45 R N 2.348 122.795 120.500 -0.089 0.000 2.357 45 R HA 0.371 4.711 4.340 -0.000 0.000 0.296 45 R C -0.599 175.675 176.300 -0.043 0.000 1.052 45 R CA -0.419 55.638 56.100 -0.072 0.000 0.988 45 R CB 0.582 30.850 30.300 -0.054 0.000 1.025 45 R HN 0.657 nan 8.270 nan 0.000 0.469 46 N N -0.944 117.734 118.700 -0.037 0.000 2.362 46 N HA 0.123 4.863 4.740 -0.000 0.000 0.299 46 N C 1.016 176.512 175.510 -0.023 0.000 1.170 46 N CA -0.506 52.531 53.050 -0.023 0.000 0.825 46 N CB 1.698 40.175 38.487 -0.017 0.000 1.299 46 N HN 0.517 nan 8.380 nan 0.000 0.502 47 T N -2.593 111.951 114.554 -0.016 0.000 2.788 47 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 47 T C 1.060 175.746 174.700 -0.024 0.000 1.044 47 T CA 1.386 63.477 62.100 -0.016 0.000 1.139 47 T CB -0.425 68.437 68.868 -0.010 0.000 0.867 47 T HN 0.695 nan 8.240 nan 0.000 0.454 48 D N 1.382 121.764 120.400 -0.031 0.000 2.358 48 D HA 0.204 4.844 4.640 -0.000 0.000 0.241 48 D C 1.593 177.856 176.300 -0.061 0.000 1.094 48 D CA 0.571 54.541 54.000 -0.050 0.000 0.907 48 D CB -0.992 39.768 40.800 -0.066 0.000 0.893 48 D HN 0.687 nan 8.370 nan 0.000 0.528 49 G N -0.212 108.560 108.800 -0.047 0.000 2.176 49 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 49 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 49 G C 0.414 175.287 174.900 -0.045 0.000 0.979 49 G CA 0.496 45.569 45.100 -0.045 0.000 0.641 49 G HN 0.859 nan 8.290 nan 0.000 0.530 50 S N -0.654 115.013 115.700 -0.055 0.000 2.693 50 S HA 0.830 5.300 4.470 -0.000 0.000 0.276 50 S C -0.122 174.464 174.600 -0.024 0.000 1.192 50 S CA 0.465 58.642 58.200 -0.038 0.000 0.994 50 S CB 2.374 65.529 63.200 -0.075 0.000 1.012 50 S HN 0.658 nan 8.310 nan 0.000 0.550 51 T N 1.372 115.927 114.554 0.001 0.000 2.900 51 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 51 T C -1.653 172.961 174.700 -0.145 0.000 1.044 51 T CA -0.726 61.282 62.100 -0.153 0.000 0.995 51 T CB 1.410 70.100 68.868 -0.297 0.000 1.072 51 T HN 0.629 nan 8.240 nan 0.000 0.473 52 D N 1.652 121.924 120.400 -0.213 0.000 2.198 52 D HA 0.387 5.027 4.640 -0.000 0.000 0.245 52 D C -0.938 175.234 176.300 -0.213 0.000 1.079 52 D CA 0.019 53.985 54.000 -0.056 0.000 0.854 52 D CB 1.091 41.899 40.800 0.014 0.000 1.148 52 D HN 0.422 nan 8.370 nan 0.000 0.456 53 Y N 0.367 120.723 120.300 0.094 0.000 2.376 53 Y HA 0.509 5.058 4.550 -0.000 0.000 0.340 53 Y C 1.109 177.061 175.900 0.087 0.000 0.965 53 Y CA -0.358 57.791 58.100 0.081 0.000 1.078 53 Y CB 2.187 40.690 38.460 0.073 0.000 1.193 53 Y HN 0.646 nan 8.280 nan 0.000 0.452 54 G N 1.810 110.745 108.800 0.225 0.000 2.698 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.225 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.225 54 G C 0.477 175.454 174.900 0.129 0.000 1.345 54 G CA -0.131 45.070 45.100 0.168 0.000 0.871 54 G HN 0.859 nan 8.290 nan 0.000 0.540 55 I N -0.321 120.310 120.570 0.102 0.000 2.454 55 I HA 0.061 4.231 4.170 -0.000 0.000 0.254 55 I C 1.959 178.105 176.117 0.048 0.000 1.156 55 I CA 1.564 62.908 61.300 0.074 0.000 1.433 55 I CB -0.127 37.892 38.000 0.033 0.000 1.082 55 I HN 0.377 nan 8.210 nan 0.000 0.432 56 L N 0.554 121.822 121.223 0.074 0.000 2.857 56 L HA 0.208 4.548 4.340 -0.000 0.000 0.249 56 L C 0.081 177.140 176.870 0.315 0.000 1.172 56 L CA -0.166 54.742 54.840 0.113 0.000 0.980 56 L CB 0.167 42.264 42.059 0.065 0.000 1.299 56 L HN 0.186 nan 8.230 nan 0.000 0.535 57 Q N 0.911 120.849 119.800 0.231 0.000 2.439 57 Q HA -0.189 4.151 4.340 -0.000 0.000 0.325 57 Q C -0.164 175.991 176.000 0.258 0.000 1.372 57 Q CA 0.989 56.929 55.803 0.227 0.000 0.909 57 Q CB -1.702 27.160 28.738 0.207 0.000 1.167 57 Q HN 0.501 nan 8.270 nan 0.000 0.418 58 I N 1.030 121.764 120.570 0.274 0.000 2.529 58 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 58 I C 1.240 177.557 176.117 0.334 0.000 1.082 58 I CA -0.021 61.431 61.300 0.254 0.000 1.406 58 I CB 0.637 38.766 38.000 0.215 0.000 1.405 58 I HN 0.143 nan 8.210 nan 0.000 0.548 59 N N 3.639 122.574 118.700 0.392 0.000 2.499 59 N HA 0.049 4.789 4.740 -0.000 0.000 0.281 59 N C 0.795 176.495 175.510 0.317 0.000 1.098 59 N CA -0.152 53.111 53.050 0.354 0.000 0.979 59 N CB 1.408 40.097 38.487 0.337 0.000 1.121 59 N HN 0.681 nan 8.380 nan 0.000 0.466 60 S N 3.019 118.851 115.700 0.219 0.000 2.562 60 S HA -0.014 4.456 4.470 -0.000 0.000 0.221 60 S C 1.636 176.193 174.600 -0.072 0.000 0.975 60 S CA 0.117 58.392 58.200 0.124 0.000 0.918 60 S CB 0.111 63.438 63.200 0.211 0.000 0.772 60 S HN 0.676 nan 8.310 nan 0.000 0.531 61 R N -0.104 120.255 120.500 -0.236 0.000 2.093 61 R HA 0.085 4.425 4.340 -0.000 0.000 0.224 61 R C 1.177 177.053 176.300 -0.707 0.000 1.101 61 R CA 1.471 57.225 56.100 -0.577 0.000 0.979 61 R CB -0.062 29.697 30.300 -0.901 0.000 0.877 61 R HN 0.616 nan 8.270 nan 0.000 0.441 62 W N -2.571 118.520 121.300 -0.347 0.000 2.866 62 W HA 0.232 4.892 4.660 -0.000 0.000 0.258 62 W C 1.163 177.250 176.519 -0.720 0.000 1.183 62 W CA -0.756 56.142 57.345 -0.745 0.000 1.451 62 W CB 0.015 28.630 29.460 -1.408 0.000 0.959 62 W HN 0.020 nan 8.180 nan 0.000 0.622 63 W N -0.310 121.100 121.300 0.183 0.000 2.798 63 W HA 0.205 4.865 4.660 -0.000 0.000 0.260 63 W C 0.842 177.396 176.519 0.059 0.000 1.165 63 W CA 0.114 57.530 57.345 0.118 0.000 1.501 63 W CB -0.330 29.197 29.460 0.111 0.000 1.023 63 W HN -0.348 nan 8.180 nan 0.000 0.615 64 c N -0.020 118.713 118.600 0.221 0.000 2.848 64 c HA 0.666 5.236 4.570 -0.000 0.000 0.317 64 c C -0.371 173.727 174.090 0.015 0.000 1.260 64 c CA -1.253 55.129 56.329 0.089 0.000 1.656 64 c CB 0.911 43.441 42.510 0.033 0.000 2.174 64 c HN 0.207 nan 8.230 nan 0.000 0.479 65 N N 1.112 119.796 118.700 -0.027 0.000 2.422 65 N HA 0.369 5.108 4.740 -0.000 0.000 0.266 65 N C 0.090 175.551 175.510 -0.081 0.000 1.007 65 N CA -0.118 52.906 53.050 -0.044 0.000 0.941 65 N CB 0.901 39.369 38.487 -0.032 0.000 1.115 65 N HN 0.860 nan 8.380 nan 0.000 0.492 66 D N 2.213 122.575 120.400 -0.064 0.000 2.431 66 D HA 0.187 4.826 4.640 -0.000 0.000 0.213 66 D C 1.089 177.377 176.300 -0.020 0.000 1.130 66 D CA 0.195 54.154 54.000 -0.068 0.000 0.834 66 D CB -0.408 40.384 40.800 -0.013 0.000 0.985 66 D HN 0.680 nan 8.370 nan 0.000 0.504 67 G N 2.054 110.841 108.800 -0.022 0.000 2.189 67 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 67 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 67 G C 1.040 175.936 174.900 -0.007 0.000 0.975 67 G CA 0.669 45.760 45.100 -0.015 0.000 0.644 67 G HN 0.637 nan 8.290 nan 0.000 0.537 68 R N -1.131 119.370 120.500 0.002 0.000 2.531 68 R HA 0.336 4.676 4.340 -0.000 0.000 0.316 68 R C -0.090 176.203 176.300 -0.010 0.000 0.955 68 R CA 0.347 56.449 56.100 0.002 0.000 1.120 68 R CB 0.138 30.450 30.300 0.020 0.000 1.361 68 R HN 0.194 nan 8.270 nan 0.000 0.534 69 T N 4.033 118.573 114.554 -0.023 0.000 2.733 69 T HA 0.210 4.559 4.350 -0.000 0.000 0.294 69 T C -1.665 172.985 174.700 -0.084 0.000 0.956 69 T CA -1.520 60.547 62.100 -0.055 0.000 0.987 69 T CB 1.798 70.629 68.868 -0.062 0.000 0.920 69 T HN 0.026 nan 8.240 nan 0.000 0.470 70 P HA -0.154 nan 4.420 nan 0.000 0.212 70 P C 1.237 178.468 177.300 -0.116 0.000 0.886 70 P CA 1.100 64.146 63.100 -0.089 0.000 1.017 70 P CB -0.245 31.407 31.700 -0.081 0.000 0.686 71 G N 0.030 108.734 108.800 -0.160 0.000 3.392 71 G HA2 0.117 4.077 3.960 -0.000 0.000 0.247 71 G HA3 0.117 4.077 3.960 -0.000 0.000 0.247 71 G C 0.350 175.116 174.900 -0.223 0.000 1.161 71 G CA -0.124 44.874 45.100 -0.170 0.000 1.739 71 G HN 0.415 nan 8.290 nan 0.000 0.619 72 S N 0.199 115.787 115.700 -0.186 0.000 2.544 72 S HA 0.219 4.689 4.470 -0.000 0.000 0.290 72 S C 0.829 175.347 174.600 -0.137 0.000 1.276 72 S CA -0.161 57.926 58.200 -0.188 0.000 1.075 72 S CB 0.377 63.506 63.200 -0.118 0.000 0.849 72 S HN 0.545 nan 8.310 nan 0.000 0.494 73 R N 3.030 123.442 120.500 -0.148 0.000 2.720 73 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 73 R C -0.503 175.761 176.300 -0.059 0.000 0.991 73 R CA -0.783 55.278 56.100 -0.065 0.000 1.010 73 R CB 0.764 31.063 30.300 -0.003 0.000 1.141 73 R HN 0.612 nan 8.270 nan 0.000 0.494 74 N N 2.505 121.194 118.700 -0.017 0.000 2.844 74 N HA 0.141 4.881 4.740 -0.000 0.000 0.268 74 N C 0.063 175.610 175.510 0.062 0.000 1.574 74 N CA -0.076 52.987 53.050 0.021 0.000 0.838 74 N CB 0.404 38.898 38.487 0.012 0.000 1.177 74 N HN 0.585 nan 8.380 nan 0.000 0.495 75 L N -0.435 120.838 121.223 0.083 0.000 2.291 75 L HA 0.019 4.358 4.340 -0.000 0.000 0.214 75 L C 1.437 178.452 176.870 0.241 0.000 1.120 75 L CA 0.621 55.548 54.840 0.145 0.000 0.799 75 L CB -0.049 42.066 42.059 0.094 0.000 0.925 75 L HN 0.470 nan 8.230 nan 0.000 0.446 76 c N -0.473 118.297 118.600 0.283 0.000 2.618 76 c HA 0.118 4.688 4.570 -0.000 0.000 0.264 76 c C 1.300 175.456 174.090 0.110 0.000 1.334 76 c CA -0.392 56.058 56.329 0.200 0.000 1.731 76 c CB -1.502 41.127 42.510 0.198 0.000 1.852 76 c HN 0.738 nan 8.230 nan 0.000 0.566 77 N N 0.186 118.942 118.700 0.092 0.000 2.696 77 N HA -0.220 4.520 4.740 -0.000 0.000 0.256 77 N C -1.030 174.500 175.510 0.034 0.000 1.031 77 N CA 0.546 53.627 53.050 0.052 0.000 0.730 77 N CB -1.091 37.423 38.487 0.045 0.000 0.894 77 N HN 0.578 nan 8.380 nan 0.000 0.544 78 I N -0.119 120.469 120.570 0.031 0.000 2.752 78 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 78 I C -2.491 173.618 176.117 -0.014 0.000 1.219 78 I CA -2.116 59.188 61.300 0.008 0.000 1.030 78 I CB 2.079 40.088 38.000 0.014 0.000 1.259 78 I HN -0.076 nan 8.210 nan 0.000 0.423 79 P HA 0.180 nan 4.420 nan 0.000 0.271 79 P C 0.295 177.517 177.300 -0.130 0.000 1.216 79 P CA -0.204 62.852 63.100 -0.074 0.000 0.776 79 P CB 0.554 32.216 31.700 -0.064 0.000 0.881 80 c N 0.952 119.404 118.600 -0.246 0.000 2.419 80 c HA -0.119 4.451 4.570 -0.000 0.000 0.283 80 c C 2.624 176.467 174.090 -0.412 0.000 1.373 80 c CA 1.645 57.694 56.329 -0.467 0.000 1.781 80 c CB -1.775 40.078 42.510 -1.094 0.000 1.886 80 c HN 0.672 nan 8.230 nan 0.000 0.520 81 S N 1.748 117.295 115.700 -0.256 0.000 2.423 81 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 81 S C 1.893 176.458 174.600 -0.059 0.000 1.014 81 S CA 1.198 59.324 58.200 -0.123 0.000 0.965 81 S CB -0.428 62.732 63.200 -0.067 0.000 0.785 81 S HN 0.625 nan 8.310 nan 0.000 0.495 82 A N 1.777 124.560 122.820 -0.063 0.000 2.067 82 A HA 0.249 4.569 4.320 -0.000 0.000 0.219 82 A C 2.083 179.658 177.584 -0.015 0.000 1.158 82 A CA 0.924 52.943 52.037 -0.030 0.000 0.661 82 A CB -0.690 18.293 19.000 -0.030 0.000 0.801 82 A HN 0.592 nan 8.150 nan 0.000 0.452 83 L N -1.059 120.152 121.223 -0.021 0.000 2.599 83 L HA 0.061 4.401 4.340 -0.000 0.000 0.230 83 L C 1.141 178.054 176.870 0.070 0.000 1.141 83 L CA -0.046 54.807 54.840 0.023 0.000 0.877 83 L CB -0.111 41.974 42.059 0.043 0.000 1.009 83 L HN 0.224 nan 8.230 nan 0.000 0.447 84 L N -0.991 120.271 121.223 0.066 0.000 2.667 84 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 84 L C 1.247 178.162 176.870 0.075 0.000 1.138 84 L CA 0.411 55.310 54.840 0.099 0.000 0.921 84 L CB -0.079 42.050 42.059 0.116 0.000 1.180 84 L HN 0.022 nan 8.230 nan 0.000 0.487 85 S N -1.470 114.263 115.700 0.055 0.000 2.576 85 S HA 0.024 4.494 4.470 -0.000 0.000 0.272 85 S C 1.614 176.259 174.600 0.076 0.000 1.352 85 S CA 0.127 58.357 58.200 0.050 0.000 1.021 85 S CB 0.869 64.089 63.200 0.033 0.000 0.887 85 S HN 0.303 nan 8.310 nan 0.000 0.542 86 S N 1.403 117.143 115.700 0.067 0.000 2.453 86 S HA -0.018 4.451 4.470 -0.000 0.000 0.231 86 S C 0.514 175.198 174.600 0.140 0.000 1.005 86 S CA 0.448 58.697 58.200 0.082 0.000 0.949 86 S CB -0.205 63.006 63.200 0.018 0.000 0.774 86 S HN 0.805 nan 8.310 nan 0.000 0.510 87 D N 1.515 121.977 120.400 0.102 0.000 2.249 87 D HA 0.117 4.757 4.640 -0.000 0.000 0.246 87 D C 0.946 177.284 176.300 0.063 0.000 1.114 87 D CA -0.410 53.654 54.000 0.107 0.000 0.854 87 D CB 0.883 41.721 40.800 0.063 0.000 1.132 87 D HN 0.302 nan 8.370 nan 0.000 0.461 88 I N 1.031 121.619 120.570 0.031 0.000 3.646 88 I HA 0.001 4.171 4.170 -0.000 0.000 0.301 88 I C 1.128 177.077 176.117 -0.279 0.000 1.276 88 I CA -0.205 61.023 61.300 -0.121 0.000 1.254 88 I CB -0.110 37.753 38.000 -0.229 0.000 1.020 88 I HN 0.098 nan 8.210 nan 0.000 0.473 89 T N 1.731 116.124 114.554 -0.269 0.000 2.720 89 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 89 T C 2.141 176.706 174.700 -0.225 0.000 1.037 89 T CA 1.879 63.766 62.100 -0.354 0.000 1.144 89 T CB -0.178 68.622 68.868 -0.114 0.000 0.864 89 T HN 0.635 nan 8.240 nan 0.000 0.444 90 A N 1.037 123.781 122.820 -0.126 0.000 1.930 90 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 90 A C 2.614 180.142 177.584 -0.094 0.000 1.175 90 A CA 1.683 53.669 52.037 -0.086 0.000 0.627 90 A CB -0.733 18.240 19.000 -0.045 0.000 0.815 90 A HN 0.417 nan 8.150 nan 0.000 0.443 91 S N -0.508 115.130 115.700 -0.104 0.000 2.368 91 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 91 S C 1.895 176.400 174.600 -0.160 0.000 1.029 91 S CA 1.425 59.572 58.200 -0.088 0.000 0.988 91 S CB -0.340 62.816 63.200 -0.074 0.000 0.838 91 S HN 0.340 nan 8.310 nan 0.000 0.462 92 V N 2.836 122.585 119.914 -0.275 0.000 2.427 92 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 92 V C 2.044 177.942 176.094 -0.327 0.000 1.051 92 V CA 1.428 63.500 62.300 -0.380 0.000 1.048 92 V CB -0.694 30.815 31.823 -0.523 0.000 0.666 92 V HN 0.417 nan 8.190 nan 0.000 0.456 93 N N -0.665 117.889 118.700 -0.242 0.000 2.244 93 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 93 N C 1.818 177.248 175.510 -0.134 0.000 1.016 93 N CA 1.634 54.575 53.050 -0.183 0.000 0.866 93 N CB -0.713 37.706 38.487 -0.113 0.000 0.980 93 N HN 0.556 nan 8.380 nan 0.000 0.430 94 c N 0.823 119.365 118.600 -0.098 0.000 2.450 94 c HA 0.236 4.806 4.570 -0.000 0.000 0.279 94 c C 2.689 176.717 174.090 -0.104 0.000 1.335 94 c CA 0.806 57.100 56.329 -0.058 0.000 1.749 94 c CB -1.158 41.349 42.510 -0.004 0.000 1.963 94 c HN 0.437 nan 8.230 nan 0.000 0.501 95 A N 0.402 123.173 122.820 -0.083 0.000 1.972 95 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 95 A C 2.222 179.807 177.584 0.001 0.000 1.169 95 A CA 1.660 53.728 52.037 0.052 0.000 0.635 95 A CB -0.567 18.425 19.000 -0.012 0.000 0.810 95 A HN 0.747 nan 8.150 nan 0.000 0.446 96 K N -0.097 120.183 120.400 -0.199 0.000 2.103 96 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 96 K C 2.035 178.655 176.600 0.032 0.000 1.048 96 K CA 1.684 57.835 56.287 -0.227 0.000 0.930 96 K CB -0.149 32.069 32.500 -0.469 0.000 0.716 96 K HN 0.459 nan 8.250 nan 0.000 0.444 97 K N 0.592 120.978 120.400 -0.023 0.000 2.025 97 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 97 K C 2.151 178.696 176.600 -0.091 0.000 1.049 97 K CA 1.158 57.452 56.287 0.011 0.000 0.933 97 K CB -0.144 32.380 32.500 0.041 0.000 0.714 97 K HN 0.091 nan 8.250 nan 0.000 0.438 98 I N 0.688 121.038 120.570 -0.365 0.000 2.163 98 I HA -0.262 3.907 4.170 -0.000 0.000 0.243 98 I C 2.395 178.369 176.117 -0.240 0.000 1.085 98 I CA 0.999 61.863 61.300 -0.727 0.000 1.347 98 I CB -0.265 37.108 38.000 -1.046 0.000 1.044 98 I HN -0.015 nan 8.210 nan 0.000 0.408 99 V N -0.178 119.756 119.914 0.033 0.000 2.809 99 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 99 V C 2.257 178.443 176.094 0.154 0.000 1.080 99 V CA 2.015 64.400 62.300 0.142 0.000 1.102 99 V CB -0.027 32.015 31.823 0.364 0.000 0.705 99 V HN 0.377 nan 8.190 nan 0.000 0.475 100 S N -0.317 115.481 115.700 0.163 0.000 2.522 100 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 100 S C 1.447 176.104 174.600 0.095 0.000 0.986 100 S CA 1.111 59.394 58.200 0.137 0.000 0.929 100 S CB -0.162 63.131 63.200 0.155 0.000 0.769 100 S HN 0.856 nan 8.310 nan 0.000 0.529 101 D N 0.912 121.364 120.400 0.086 0.000 2.077 101 D HA 0.018 4.658 4.640 -0.000 0.000 0.196 101 D C 1.673 178.008 176.300 0.060 0.000 0.986 101 D CA 1.641 55.702 54.000 0.101 0.000 0.829 101 D CB -0.169 40.750 40.800 0.197 0.000 0.983 101 D HN 0.360 nan 8.370 nan 0.000 0.453 102 G N -1.285 107.539 108.800 0.041 0.000 3.680 102 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.211 102 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.211 102 G C 0.612 175.528 174.900 0.027 0.000 1.509 102 G CA -0.195 44.918 45.100 0.022 0.000 0.868 102 G HN 0.230 nan 8.290 nan 0.000 0.759 103 N N 0.532 119.240 118.700 0.013 0.000 2.321 103 N HA 0.404 5.144 4.740 -0.000 0.000 0.242 103 N C 1.293 176.826 175.510 0.038 0.000 1.141 103 N CA 0.697 53.764 53.050 0.029 0.000 0.864 103 N CB 0.569 39.063 38.487 0.013 0.000 1.100 103 N HN 0.640 nan 8.380 nan 0.000 0.510 104 G N 1.372 110.200 108.800 0.046 0.000 2.629 104 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.313 104 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.313 104 G C 0.624 175.393 174.900 -0.219 0.000 1.217 104 G CA 0.462 45.588 45.100 0.043 0.000 0.994 104 G HN 0.310 nan 8.290 nan 0.000 0.549 105 M N 1.346 120.586 119.600 -0.600 0.000 2.494 105 M HA 0.150 4.630 4.480 -0.000 0.000 0.232 105 M C 1.860 177.984 176.300 -0.294 0.000 1.137 105 M CA 0.367 55.193 55.300 -0.789 0.000 1.012 105 M CB -0.181 31.088 32.600 -2.217 0.000 1.567 105 M HN 0.510 nan 8.290 nan 0.000 0.486 106 N N 1.007 119.677 118.700 -0.050 0.000 2.520 106 N HA -0.056 4.683 4.740 -0.000 0.000 0.185 106 N C 1.743 177.274 175.510 0.036 0.000 1.068 106 N CA 0.768 53.919 53.050 0.169 0.000 0.911 106 N CB 0.013 38.590 38.487 0.150 0.000 0.961 106 N HN 0.336 nan 8.380 nan 0.000 0.446 107 A N 0.378 123.088 122.820 -0.183 0.000 2.024 107 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 107 A C 0.201 177.521 177.584 -0.439 0.000 1.164 107 A CA 0.768 52.556 52.037 -0.414 0.000 0.643 107 A CB -0.173 18.291 19.000 -0.893 0.000 0.806 107 A HN 0.341 nan 8.150 nan 0.000 0.451 108 W N -0.385 120.910 121.300 -0.008 0.000 2.308 108 W HA 0.383 5.043 4.660 0.000 0.000 0.311 108 W C 0.974 177.572 176.519 0.131 0.000 1.088 108 W CA -0.778 56.594 57.345 0.044 0.000 1.309 108 W CB 1.170 30.620 29.460 -0.017 0.000 1.229 108 W HN 0.017 nan 8.180 nan 0.000 0.427 109 V N 4.671 124.717 119.914 0.220 0.000 2.548 109 V HA -0.229 3.890 4.120 -0.000 0.000 0.249 109 V C 1.991 178.174 176.094 0.148 0.000 1.055 109 V CA 2.655 65.051 62.300 0.160 0.000 1.065 109 V CB -0.218 31.660 31.823 0.092 0.000 0.681 109 V HN 0.604 nan 8.190 nan 0.000 0.462 110 A N -1.033 121.894 122.820 0.178 0.000 1.930 110 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 110 A C 1.915 179.579 177.584 0.134 0.000 1.175 110 A CA 1.752 53.860 52.037 0.118 0.000 0.627 110 A CB -0.986 18.116 19.000 0.169 0.000 0.815 110 A HN 0.832 nan 8.150 nan 0.000 0.443 111 W N 0.655 121.991 121.300 0.060 0.000 2.333 111 W HA -0.195 4.465 4.660 -0.001 0.000 0.316 111 W C 2.412 178.932 176.519 0.001 0.000 1.215 111 W CA 2.155 59.502 57.345 0.003 0.000 1.278 111 W CB -0.279 29.158 29.460 -0.039 0.000 1.154 111 W HN 0.266 nan 8.180 nan 0.000 0.486 112 R N 0.067 120.634 120.500 0.112 0.000 2.091 112 R HA -0.213 4.126 4.340 -0.000 0.000 0.238 112 R C 1.862 178.027 176.300 -0.224 0.000 1.136 112 R CA 2.004 58.048 56.100 -0.093 0.000 0.959 112 R CB -0.559 29.821 30.300 0.132 0.000 0.856 112 R HN 0.235 nan 8.270 nan 0.000 0.437 113 N N -0.143 118.474 118.700 -0.140 0.000 2.290 113 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 113 N C 1.135 176.512 175.510 -0.222 0.000 1.016 113 N CA 1.072 54.028 53.050 -0.156 0.000 0.871 113 N CB 0.129 38.549 38.487 -0.112 0.000 0.987 113 N HN 0.253 nan 8.380 nan 0.000 0.431 114 R N -1.371 118.969 120.500 -0.266 0.000 2.446 114 R HA 0.341 4.681 4.340 -0.000 0.000 0.254 114 R C 0.893 177.087 176.300 -0.177 0.000 0.918 114 R CA -0.041 55.864 56.100 -0.326 0.000 1.069 114 R CB 0.515 30.400 30.300 -0.692 0.000 1.194 114 R HN 0.142 nan 8.270 nan 0.000 0.534 115 c N 0.345 118.788 118.600 -0.262 0.000 2.374 115 c HA 0.172 4.742 4.570 -0.000 0.000 0.412 115 c C 1.011 174.862 174.090 -0.397 0.000 1.421 115 c CA -0.391 55.796 56.329 -0.237 0.000 2.484 115 c CB 0.068 42.403 42.510 -0.292 0.000 2.598 115 c HN 0.269 nan 8.230 nan 0.000 0.584 116 K N 1.086 120.974 120.400 -0.855 0.000 2.511 116 K HA 0.313 4.633 4.320 -0.000 0.000 0.280 116 K C 1.109 177.510 176.600 -0.331 0.000 1.008 116 K CA 1.326 57.151 56.287 -0.770 0.000 1.050 116 K CB -0.140 31.702 32.500 -1.098 0.000 0.889 116 K HN 0.684 nan 8.250 nan 0.000 0.484 117 G N 2.311 111.007 108.800 -0.173 0.000 2.195 117 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 117 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 117 G C 0.160 175.036 174.900 -0.040 0.000 0.984 117 G CA 0.507 45.555 45.100 -0.087 0.000 0.633 117 G HN 0.865 nan 8.290 nan 0.000 0.525 118 T N -1.794 112.748 114.554 -0.020 0.000 2.948 118 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 118 T C -0.349 174.399 174.700 0.080 0.000 1.019 118 T CA 0.213 62.337 62.100 0.041 0.000 1.013 118 T CB 2.186 71.109 68.868 0.091 0.000 1.117 118 T HN 0.166 nan 8.240 nan 0.000 0.533 119 D N 0.998 121.453 120.400 0.090 0.000 2.359 119 D HA 0.145 4.785 4.640 -0.000 0.000 0.250 119 D C 1.424 177.831 176.300 0.179 0.000 1.264 119 D CA -0.524 53.538 54.000 0.103 0.000 0.911 119 D CB 0.316 41.156 40.800 0.067 0.000 1.056 119 D HN 0.503 nan 8.370 nan 0.000 0.499 120 V N 1.571 121.619 119.914 0.223 0.000 3.306 120 V HA -0.103 4.017 4.120 -0.000 0.000 0.264 120 V C 1.785 178.082 176.094 0.338 0.000 1.149 120 V CA 0.809 63.327 62.300 0.363 0.000 1.143 120 V CB -0.838 31.155 31.823 0.283 0.000 0.767 120 V HN 0.371 nan 8.190 nan 0.000 0.476 121 Q N 1.550 121.475 119.800 0.208 0.000 2.291 121 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 121 Q C 2.385 178.466 176.000 0.134 0.000 0.976 121 Q CA 1.835 57.736 55.803 0.162 0.000 0.875 121 Q CB -0.565 28.237 28.738 0.106 0.000 0.927 121 Q HN 0.762 nan 8.270 nan 0.000 0.450 122 A N -0.228 122.647 122.820 0.091 0.000 2.024 122 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 122 A C 1.278 178.801 177.584 -0.102 0.000 1.164 122 A CA 1.007 53.019 52.037 -0.042 0.000 0.643 122 A CB -0.821 18.097 19.000 -0.137 0.000 0.806 122 A HN 0.563 nan 8.150 nan 0.000 0.451 123 W N 0.002 121.340 121.300 0.063 0.000 2.595 123 W HA 0.089 4.749 4.660 0.000 0.000 0.257 123 W C 1.634 178.187 176.519 0.057 0.000 1.267 123 W CA 0.945 58.330 57.345 0.067 0.000 1.300 123 W CB -0.103 29.408 29.460 0.085 0.000 1.120 123 W HN 0.518 nan 8.180 nan 0.000 0.618 124 I N -0.825 119.872 120.570 0.211 0.000 4.082 124 I HA 0.320 4.490 4.170 -0.000 0.000 0.337 124 I C 1.107 177.267 176.117 0.072 0.000 1.352 124 I CA -0.637 60.745 61.300 0.136 0.000 1.097 124 I CB -0.499 37.578 38.000 0.128 0.000 1.048 124 I HN -0.260 nan 8.210 nan 0.000 0.393 125 R N 1.752 122.279 120.500 0.045 0.000 2.623 125 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 125 R C 1.016 177.320 176.300 0.008 0.000 1.043 125 R CA 0.808 56.918 56.100 0.017 0.000 1.083 125 R CB 0.298 30.594 30.300 -0.007 0.000 0.974 125 R HN 0.382 nan 8.270 nan 0.000 0.436 126 G N 1.526 110.330 108.800 0.007 0.000 2.184 126 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.264 126 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.264 126 G C -0.043 174.862 174.900 0.009 0.000 0.975 126 G CA 0.202 45.304 45.100 0.004 0.000 0.642 126 G HN 0.725 nan 8.290 nan 0.000 0.536 127 c N 0.522 119.132 118.600 0.017 0.000 2.401 127 c HA 0.665 5.235 4.570 -0.000 0.000 0.365 127 c C 1.109 175.207 174.090 0.013 0.000 1.250 127 c CA -0.838 55.501 56.329 0.016 0.000 2.131 127 c CB 0.985 43.509 42.510 0.024 0.000 2.445 127 c HN 0.567 nan 8.230 nan 0.000 0.550 128 R N 2.129 122.634 120.500 0.008 0.000 2.248 128 R HA 0.525 4.865 4.340 -0.000 0.000 0.328 128 R C -0.843 175.460 176.300 0.005 0.000 1.067 128 R CA -0.196 55.908 56.100 0.006 0.000 0.924 128 R CB 0.100 30.401 30.300 0.002 0.000 1.013 128 R HN 0.565 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.227 121.223 0.007 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.843 54.840 0.006 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502