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 1her_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS 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 0.000 176.554 176.600 -0.077 0.000 0.988 1 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 1 K CB 0.000 32.295 32.500 -0.341 0.000 1.064 2 V N 5.697 125.571 119.914 -0.067 0.000 2.339 2 V HA 0.327 4.440 4.120 -0.012 0.000 0.261 2 V C -0.113 175.990 176.094 0.016 0.000 1.058 2 V CA -0.318 62.016 62.300 0.058 0.000 0.897 2 V CB -0.453 31.413 31.823 0.072 0.000 1.052 2 V HN 0.508 nan 8.190 nan 0.000 0.480 3 F N 2.547 122.524 119.950 0.045 0.000 2.444 3 F HA 0.535 5.064 4.527 0.003 0.000 0.331 3 F C 1.316 177.047 175.800 -0.116 0.000 1.167 3 F CA 0.267 58.229 58.000 -0.063 0.000 1.262 3 F CB 0.543 39.444 39.000 -0.165 0.000 1.196 3 F HN 0.503 nan 8.300 nan 0.000 0.583 4 G N 1.072 109.888 108.800 0.028 0.000 2.420 4 G HA2 0.249 4.202 3.960 -0.012 0.000 0.284 4 G HA3 0.249 4.202 3.960 -0.012 0.000 0.284 4 G C 0.747 175.485 174.900 -0.270 0.000 1.177 4 G CA -0.602 44.466 45.100 -0.053 0.000 0.841 4 G HN 0.758 nan 8.290 nan 0.000 0.527 5 R N 0.565 120.895 120.500 -0.284 0.000 2.112 5 R HA -0.173 4.160 4.340 -0.012 0.000 0.242 5 R C 2.309 178.489 176.300 -0.200 0.000 1.137 5 R CA 2.381 58.267 56.100 -0.356 0.000 0.944 5 R CB -0.553 29.793 30.300 0.077 0.000 0.857 5 R HN 0.587 nan 8.270 nan 0.000 0.435 6 c N 0.178 118.736 118.600 -0.071 0.000 2.450 6 c HA -0.014 4.549 4.570 -0.012 0.000 0.279 6 c C 2.521 176.592 174.090 -0.031 0.000 1.335 6 c CA 0.630 56.941 56.329 -0.029 0.000 1.749 6 c CB -0.775 41.735 42.510 0.001 0.000 1.963 6 c HN 0.653 nan 8.230 nan 0.000 0.501 7 E N 0.870 121.057 120.200 -0.022 0.000 2.072 7 E HA -0.224 4.119 4.350 -0.012 0.000 0.191 7 E C 2.062 178.684 176.600 0.037 0.000 0.985 7 E CA 1.022 57.445 56.400 0.039 0.000 0.801 7 E CB -0.180 29.575 29.700 0.091 0.000 0.750 7 E HN 0.512 nan 8.360 nan 0.000 0.452 8 L N 0.944 122.128 121.223 -0.066 0.000 2.056 8 L HA -0.051 4.282 4.340 -0.012 0.000 0.207 8 L C 2.343 179.097 176.870 -0.194 0.000 1.078 8 L CA 2.103 56.786 54.840 -0.261 0.000 0.749 8 L CB -0.700 41.041 42.059 -0.528 0.000 0.901 8 L HN 0.197 nan 8.230 nan 0.000 0.433 9 A N -0.372 122.370 122.820 -0.130 0.000 1.908 9 A HA -0.192 4.121 4.320 -0.012 0.000 0.218 9 A C 2.445 180.009 177.584 -0.033 0.000 1.181 9 A CA 2.080 54.086 52.037 -0.051 0.000 0.627 9 A CB -1.232 17.769 19.000 0.003 0.000 0.818 9 A HN 0.585 nan 8.150 nan 0.000 0.445 10 A N -0.461 122.346 122.820 -0.022 0.000 1.930 10 A HA 0.227 4.540 4.320 -0.012 0.000 0.217 10 A C 2.476 180.063 177.584 0.004 0.000 1.175 10 A CA 1.928 53.964 52.037 -0.003 0.000 0.627 10 A CB -0.895 18.110 19.000 0.008 0.000 0.815 10 A HN 1.046 nan 8.150 nan 0.000 0.443 11 A N -0.611 122.211 122.820 0.004 0.000 1.930 11 A HA -0.044 4.269 4.320 -0.012 0.000 0.217 11 A C 2.233 179.851 177.584 0.057 0.000 1.175 11 A CA 1.630 53.702 52.037 0.059 0.000 0.627 11 A CB -0.497 18.511 19.000 0.015 0.000 0.815 11 A HN 0.515 nan 8.150 nan 0.000 0.443 12 M N -0.883 118.667 119.600 -0.083 0.000 2.117 12 M HA -0.144 4.329 4.480 -0.012 0.000 0.262 12 M C 2.277 178.523 176.300 -0.090 0.000 1.065 12 M CA 1.916 57.130 55.300 -0.144 0.000 1.114 12 M CB -0.283 32.201 32.600 -0.193 0.000 1.361 12 M HN 0.440 nan 8.290 nan 0.000 0.408 13 K N 0.518 120.890 120.400 -0.047 0.000 2.026 13 K HA -0.216 4.097 4.320 -0.012 0.000 0.208 13 K C 2.103 178.683 176.600 -0.033 0.000 1.048 13 K CA 1.600 57.870 56.287 -0.029 0.000 0.929 13 K CB -0.125 32.372 32.500 -0.006 0.000 0.713 13 K HN 0.132 nan 8.250 nan 0.000 0.439 14 R N -0.292 120.192 120.500 -0.026 0.000 2.127 14 R HA -0.152 4.181 4.340 -0.012 0.000 0.238 14 R C 1.109 177.323 176.300 -0.142 0.000 1.134 14 R CA 1.765 57.819 56.100 -0.076 0.000 0.975 14 R CB -0.157 30.099 30.300 -0.074 0.000 0.865 14 R HN 0.359 nan 8.270 nan 0.000 0.447 15 H N -1.475 117.519 119.070 -0.126 0.000 2.536 15 H HA 0.225 4.773 4.556 -0.013 0.000 0.276 15 H C 0.879 176.091 175.328 -0.193 0.000 1.019 15 H CA 0.764 56.717 56.048 -0.160 0.000 1.159 15 H CB 0.811 30.456 29.762 -0.194 0.000 1.373 15 H HN 0.533 nan 8.280 nan 0.000 0.584 16 G N 0.203 108.956 108.800 -0.078 0.000 2.159 16 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.256 16 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.256 16 G C 1.037 175.855 174.900 -0.137 0.000 0.977 16 G CA 0.471 45.523 45.100 -0.079 0.000 0.652 16 G HN 0.448 nan 8.290 nan 0.000 0.531 17 L N 0.093 121.163 121.223 -0.255 0.000 2.240 17 L HA 0.145 4.478 4.340 -0.012 0.000 0.211 17 L C 1.371 178.156 176.870 -0.143 0.000 1.106 17 L CA 0.526 55.097 54.840 -0.448 0.000 0.793 17 L CB -0.116 41.415 42.059 -0.881 0.000 0.927 17 L HN 0.251 nan 8.230 nan 0.000 0.446 18 D N 1.087 121.489 120.400 0.003 0.000 2.434 18 D HA -0.076 4.557 4.640 -0.012 0.000 0.252 18 D C 0.585 176.994 176.300 0.182 0.000 1.185 18 D CA 0.505 54.585 54.000 0.134 0.000 0.886 18 D CB 0.174 41.031 40.800 0.094 0.000 1.148 18 D HN 0.089 nan 8.370 nan 0.000 0.483 19 N N 2.283 121.141 118.700 0.264 0.000 2.800 19 N HA -0.314 4.419 4.740 -0.012 0.000 0.250 19 N C -0.642 175.003 175.510 0.225 0.000 1.078 19 N CA 0.358 53.535 53.050 0.213 0.000 0.804 19 N CB -1.796 36.758 38.487 0.112 0.000 1.135 19 N HN 0.551 nan 8.380 nan 0.000 0.565 20 Y N 2.796 123.226 120.300 0.216 0.000 2.677 20 Y HA -0.001 4.543 4.550 -0.011 0.000 0.335 20 Y C 1.210 177.296 175.900 0.311 0.000 1.162 20 Y CA 0.560 58.768 58.100 0.180 0.000 1.483 20 Y CB 0.337 38.819 38.460 0.037 0.000 1.209 20 Y HN 0.035 nan 8.280 nan 0.000 0.528 21 R N 3.843 124.157 120.500 -0.311 0.000 3.770 21 R HA -0.199 4.134 4.340 -0.012 0.000 0.305 21 R C 1.007 177.295 176.300 -0.019 0.000 1.184 21 R CA 0.951 56.980 56.100 -0.119 0.000 0.823 21 R CB -2.231 28.114 30.300 0.075 0.000 1.285 21 R HN 1.464 nan 8.270 nan 0.000 0.499 22 G N -1.534 107.243 108.800 -0.039 0.000 2.179 22 G HA2 -0.375 3.578 3.960 -0.012 0.000 0.260 22 G HA3 -0.375 3.578 3.960 -0.012 0.000 0.260 22 G C -0.215 174.554 174.900 -0.218 0.000 0.977 22 G CA 0.505 45.517 45.100 -0.147 0.000 0.641 22 G HN 0.368 nan 8.290 nan 0.000 0.533 23 Y N 2.177 122.540 120.300 0.105 0.000 2.353 23 Y HA 0.543 5.086 4.550 -0.012 0.000 0.340 23 Y C 1.150 177.175 175.900 0.208 0.000 0.972 23 Y CA -0.310 57.829 58.100 0.064 0.000 1.157 23 Y CB 1.308 39.645 38.460 -0.205 0.000 1.157 23 Y HN 0.361 nan 8.280 nan 0.000 0.495 24 S N 2.695 118.541 115.700 0.243 0.000 2.579 24 S HA 0.007 4.469 4.470 -0.012 0.000 0.275 24 S C 1.182 175.978 174.600 0.327 0.000 1.345 24 S CA -0.763 57.583 58.200 0.242 0.000 1.031 24 S CB 0.806 64.106 63.200 0.166 0.000 0.892 24 S HN 0.765 nan 8.310 nan 0.000 0.529 25 L N 3.244 124.646 121.223 0.298 0.000 2.034 25 L HA -0.035 4.298 4.340 -0.012 0.000 0.217 25 L C 2.493 179.531 176.870 0.281 0.000 1.077 25 L CA 2.629 57.648 54.840 0.299 0.000 0.769 25 L CB -1.628 40.536 42.059 0.175 0.000 0.890 25 L HN 1.028 nan 8.230 nan 0.000 0.435 26 G N -1.157 107.788 108.800 0.241 0.000 2.462 26 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.220 26 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.220 26 G C 1.495 176.526 174.900 0.218 0.000 1.121 26 G CA 0.838 46.099 45.100 0.268 0.000 0.758 26 G HN 0.498 nan 8.290 nan 0.000 0.559 27 N N 0.198 119.000 118.700 0.170 0.000 2.106 27 N HA -0.107 4.626 4.740 -0.012 0.000 0.188 27 N C 1.985 177.400 175.510 -0.158 0.000 1.029 27 N CA 1.180 54.278 53.050 0.079 0.000 0.848 27 N CB -0.304 38.149 38.487 -0.057 0.000 1.007 27 N HN 0.590 nan 8.380 nan 0.000 0.423 28 W N 1.196 122.453 121.300 -0.072 0.000 2.358 28 W HA -0.051 4.602 4.660 -0.012 0.000 0.303 28 W C 2.357 178.754 176.519 -0.204 0.000 1.208 28 W CA 0.143 57.355 57.345 -0.222 0.000 1.274 28 W CB -0.726 28.610 29.460 -0.206 0.000 1.138 28 W HN -0.184 nan 8.180 nan 0.000 0.515 29 V N -0.469 119.500 119.914 0.092 0.000 2.358 29 V HA -0.316 3.796 4.120 -0.012 0.000 0.246 29 V C 2.192 178.143 176.094 -0.239 0.000 1.047 29 V CA 1.707 64.022 62.300 0.026 0.000 1.035 29 V CB -1.127 30.770 31.823 0.125 0.000 0.658 29 V HN 0.435 nan 8.190 nan 0.000 0.452 30 c N 0.520 118.850 118.600 -0.451 0.000 2.429 30 c HA -0.131 4.432 4.570 -0.012 0.000 0.277 30 c C 3.082 176.854 174.090 -0.531 0.000 1.262 30 c CA 0.999 56.773 56.329 -0.925 0.000 1.733 30 c CB -1.191 40.957 42.510 -0.602 0.000 2.010 30 c HN 0.578 nan 8.230 nan 0.000 0.483 31 A N 0.255 122.938 122.820 -0.229 0.000 1.902 31 A HA 0.115 4.428 4.320 -0.012 0.000 0.217 31 A C 2.471 179.912 177.584 -0.238 0.000 1.181 31 A CA 2.212 54.148 52.037 -0.168 0.000 0.623 31 A CB -1.122 17.690 19.000 -0.312 0.000 0.818 31 A HN 0.855 nan 8.150 nan 0.000 0.443 32 A N -0.046 122.633 122.820 -0.234 0.000 1.898 32 A HA -0.127 4.186 4.320 -0.012 0.000 0.216 32 A C 2.055 179.425 177.584 -0.357 0.000 1.181 32 A CA 2.281 54.225 52.037 -0.155 0.000 0.620 32 A CB -0.417 18.600 19.000 0.028 0.000 0.819 32 A HN 0.499 nan 8.150 nan 0.000 0.442 33 K N -0.584 119.376 120.400 -0.734 0.000 2.009 33 K HA -0.137 4.176 4.320 -0.012 0.000 0.210 33 K C 1.345 177.414 176.600 -0.884 0.000 1.049 33 K CA 1.990 57.451 56.287 -1.376 0.000 0.929 33 K CB -0.601 30.801 32.500 -1.831 0.000 0.714 33 K HN 0.348 nan 8.250 nan 0.000 0.440 34 F N 1.262 120.978 119.950 -0.390 0.000 2.456 34 F HA 0.057 4.579 4.527 -0.010 0.000 0.298 34 F C 2.156 177.877 175.800 -0.133 0.000 1.104 34 F CA 0.716 58.582 58.000 -0.223 0.000 1.435 34 F CB -0.236 38.660 39.000 -0.174 0.000 1.078 34 F HN 0.103 nan 8.300 nan 0.000 0.546 35 E N -0.222 119.981 120.200 0.005 0.000 2.051 35 E HA -0.065 4.278 4.350 -0.012 0.000 0.189 35 E C 1.976 178.589 176.600 0.022 0.000 0.979 35 E CA 1.663 58.092 56.400 0.049 0.000 0.803 35 E CB -0.346 29.393 29.700 0.064 0.000 0.761 35 E HN 0.393 nan 8.360 nan 0.000 0.451 36 S N -0.682 114.997 115.700 -0.036 0.000 2.787 36 S HA 0.108 4.571 4.470 -0.012 0.000 0.255 36 S C 0.430 174.996 174.600 -0.057 0.000 1.051 36 S CA 0.205 58.396 58.200 -0.015 0.000 1.124 36 S CB 0.162 63.381 63.200 0.031 0.000 1.104 36 S HN 0.103 nan 8.310 nan 0.000 0.623 37 N N 1.124 119.704 118.700 -0.200 0.000 2.725 37 N HA -0.235 4.498 4.740 -0.012 0.000 0.249 37 N C -0.399 175.009 175.510 -0.169 0.000 1.103 37 N CA 0.943 53.822 53.050 -0.286 0.000 0.707 37 N CB -2.283 36.134 38.487 -0.117 0.000 1.043 37 N HN 0.563 nan 8.380 nan 0.000 0.553 38 F N -3.890 116.045 119.950 -0.025 0.000 2.953 38 F HA -0.263 4.257 4.527 -0.012 0.000 0.292 38 F C 0.742 176.622 175.800 0.133 0.000 0.747 38 F CA 0.732 58.752 58.000 0.034 0.000 1.222 38 F CB -2.099 36.947 39.000 0.076 0.000 1.457 38 F HN 0.410 nan 8.300 nan 0.000 0.383 39 N N 0.720 119.557 118.700 0.229 0.000 2.439 39 N HA 0.312 5.045 4.740 -0.012 0.000 0.249 39 N C 1.017 176.638 175.510 0.184 0.000 1.003 39 N CA 0.587 53.753 53.050 0.193 0.000 0.942 39 N CB 1.282 39.834 38.487 0.109 0.000 1.115 39 N HN 0.119 nan 8.380 nan 0.000 0.505 40 S N 2.845 118.689 115.700 0.240 0.000 2.469 40 S HA -0.140 4.323 4.470 -0.012 0.000 0.238 40 S C 0.986 175.669 174.600 0.139 0.000 0.998 40 S CA 0.959 59.280 58.200 0.202 0.000 0.957 40 S CB -0.130 63.232 63.200 0.270 0.000 0.764 40 S HN 0.714 nan 8.310 nan 0.000 0.514 41 Q N 0.749 120.617 119.800 0.113 0.000 2.319 41 Q HA 0.421 4.753 4.340 -0.012 0.000 0.202 41 Q C 0.528 176.571 176.000 0.071 0.000 0.896 41 Q CA 0.085 55.942 55.803 0.090 0.000 0.942 41 Q CB 0.238 29.018 28.738 0.069 0.000 1.083 41 Q HN 0.710 nan 8.270 nan 0.000 0.510 42 A N 1.906 124.767 122.820 0.069 0.000 2.520 42 A HA 0.268 4.580 4.320 -0.012 0.000 0.245 42 A C 0.404 177.987 177.584 -0.003 0.000 1.072 42 A CA 0.391 52.449 52.037 0.036 0.000 0.761 42 A CB 0.076 19.101 19.000 0.041 0.000 1.004 42 A HN 0.230 nan 8.150 nan 0.000 0.499 43 T N 0.371 114.888 114.554 -0.062 0.000 2.916 43 T HA 0.717 5.060 4.350 -0.012 0.000 0.305 43 T C -1.062 173.550 174.700 -0.148 0.000 1.119 43 T CA -1.084 60.899 62.100 -0.196 0.000 1.008 43 T CB 1.626 70.325 68.868 -0.283 0.000 1.129 43 T HN 0.577 nan 8.240 nan 0.000 0.480 44 N N 0.929 119.515 118.700 -0.190 0.000 2.493 44 N HA 0.351 5.084 4.740 -0.012 0.000 0.279 44 N C -1.296 174.145 175.510 -0.115 0.000 1.082 44 N CA -0.674 52.313 53.050 -0.106 0.000 0.963 44 N CB 3.079 41.537 38.487 -0.048 0.000 1.627 44 N HN 0.758 nan 8.380 nan 0.000 0.499 45 R N 1.288 121.740 120.500 -0.080 0.000 2.457 45 R HA 0.419 4.752 4.340 -0.012 0.000 0.284 45 R C -0.525 175.760 176.300 -0.026 0.000 1.024 45 R CA -0.161 55.904 56.100 -0.059 0.000 1.025 45 R CB 0.659 30.933 30.300 -0.044 0.000 1.063 45 R HN 0.538 nan 8.270 nan 0.000 0.493 46 N N -0.478 118.215 118.700 -0.012 0.000 2.483 46 N HA 0.198 4.931 4.740 -0.012 0.000 0.285 46 N C 0.471 175.981 175.510 0.000 0.000 1.210 46 N CA -0.319 52.733 53.050 0.003 0.000 0.931 46 N CB 1.447 39.945 38.487 0.019 0.000 1.220 46 N HN 0.753 nan 8.380 nan 0.000 0.542 47 T N -2.295 112.262 114.554 0.005 0.000 2.708 47 T HA -0.227 4.115 4.350 -0.012 0.000 0.266 47 T C 1.218 175.917 174.700 -0.002 0.000 1.037 47 T CA 1.593 63.695 62.100 0.002 0.000 1.146 47 T CB -0.592 68.279 68.868 0.006 0.000 0.865 47 T HN 0.714 nan 8.240 nan 0.000 0.435 48 D N 1.857 122.256 120.400 -0.001 0.000 2.403 48 D HA 0.111 4.744 4.640 -0.012 0.000 0.227 48 D C 1.707 177.993 176.300 -0.023 0.000 0.995 48 D CA 0.937 54.929 54.000 -0.012 0.000 0.928 48 D CB -1.130 39.661 40.800 -0.015 0.000 0.887 48 D HN 0.786 nan 8.370 nan 0.000 0.529 49 G N -0.425 108.367 108.800 -0.015 0.000 2.176 49 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.253 49 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.253 49 G C 0.447 175.339 174.900 -0.013 0.000 0.979 49 G CA 0.577 45.667 45.100 -0.016 0.000 0.641 49 G HN 0.875 nan 8.290 nan 0.000 0.530 50 S N -0.637 115.054 115.700 -0.015 0.000 2.655 50 S HA 0.804 5.267 4.470 -0.012 0.000 0.265 50 S C -0.018 174.600 174.600 0.031 0.000 1.240 50 S CA 0.551 58.752 58.200 0.003 0.000 0.986 50 S CB 2.138 65.324 63.200 -0.024 0.000 0.985 50 S HN 0.711 nan 8.310 nan 0.000 0.562 51 T N 1.052 115.658 114.554 0.088 0.000 2.909 51 T HA 0.473 4.816 4.350 -0.012 0.000 0.299 51 T C -1.734 172.980 174.700 0.025 0.000 1.073 51 T CA -0.721 61.360 62.100 -0.031 0.000 0.999 51 T CB 1.479 70.251 68.868 -0.160 0.000 1.098 51 T HN 0.612 nan 8.240 nan 0.000 0.477 52 D N 1.489 121.823 120.400 -0.110 0.000 2.198 52 D HA 0.457 5.089 4.640 -0.012 0.000 0.245 52 D C -0.970 175.262 176.300 -0.114 0.000 1.079 52 D CA 0.051 54.070 54.000 0.031 0.000 0.854 52 D CB 0.978 41.812 40.800 0.056 0.000 1.148 52 D HN 0.385 nan 8.370 nan 0.000 0.456 53 Y N 0.245 120.604 120.300 0.099 0.000 2.425 53 Y HA 0.520 5.062 4.550 -0.013 0.000 0.344 53 Y C 1.046 176.998 175.900 0.087 0.000 0.969 53 Y CA -0.512 57.638 58.100 0.084 0.000 1.052 53 Y CB 2.170 40.675 38.460 0.075 0.000 1.215 53 Y HN 0.642 nan 8.280 nan 0.000 0.451 54 G N 1.745 110.669 108.800 0.207 0.000 2.725 54 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.220 54 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.220 54 G C 0.626 175.594 174.900 0.113 0.000 1.357 54 G CA -0.072 45.120 45.100 0.153 0.000 0.866 54 G HN 0.839 nan 8.290 nan 0.000 0.548 55 I N -0.216 120.402 120.570 0.081 0.000 2.315 55 I HA -0.059 4.104 4.170 -0.012 0.000 0.251 55 I C 2.069 178.200 176.117 0.023 0.000 1.125 55 I CA 1.793 63.119 61.300 0.042 0.000 1.392 55 I CB -0.113 37.869 38.000 -0.029 0.000 1.065 55 I HN 0.382 nan 8.210 nan 0.000 0.424 56 L N 0.013 121.274 121.223 0.062 0.000 2.808 56 L HA 0.195 4.528 4.340 -0.012 0.000 0.246 56 L C 0.108 177.173 176.870 0.325 0.000 1.153 56 L CA -0.177 54.727 54.840 0.107 0.000 0.956 56 L CB 0.179 42.265 42.059 0.045 0.000 1.270 56 L HN 0.143 nan 8.230 nan 0.000 0.528 57 Q N 1.119 121.058 119.800 0.231 0.000 2.439 57 Q HA -0.186 4.146 4.340 -0.012 0.000 0.325 57 Q C -0.105 176.058 176.000 0.272 0.000 1.372 57 Q CA 0.957 56.900 55.803 0.233 0.000 0.909 57 Q CB -1.679 27.178 28.738 0.198 0.000 1.167 57 Q HN 0.517 nan 8.270 nan 0.000 0.418 58 I N 1.256 121.992 120.570 0.278 0.000 2.533 58 I HA 0.022 4.185 4.170 -0.012 0.000 0.284 58 I C 1.361 177.674 176.117 0.327 0.000 1.109 58 I CA 0.093 61.535 61.300 0.237 0.000 1.412 58 I CB 0.410 38.524 38.000 0.189 0.000 1.396 58 I HN 0.176 nan 8.210 nan 0.000 0.543 59 N N 4.164 123.079 118.700 0.357 0.000 2.513 59 N HA -0.033 4.700 4.740 -0.012 0.000 0.268 59 N C 1.040 176.762 175.510 0.353 0.000 1.180 59 N CA 0.006 53.280 53.050 0.374 0.000 0.948 59 N CB 1.075 39.795 38.487 0.389 0.000 1.083 59 N HN 0.710 nan 8.380 nan 0.000 0.455 60 S N 3.262 119.109 115.700 0.246 0.000 2.527 60 S HA -0.078 4.385 4.470 -0.012 0.000 0.222 60 S C 1.748 176.294 174.600 -0.091 0.000 0.985 60 S CA 0.126 58.397 58.200 0.118 0.000 0.921 60 S CB 0.069 63.377 63.200 0.179 0.000 0.772 60 S HN 0.719 nan 8.310 nan 0.000 0.529 61 R N 0.456 120.812 120.500 -0.239 0.000 2.081 61 R HA -0.051 4.282 4.340 -0.012 0.000 0.235 61 R C 1.248 176.934 176.300 -1.025 0.000 1.131 61 R CA 2.114 57.801 56.100 -0.687 0.000 0.960 61 R CB -0.316 29.445 30.300 -0.898 0.000 0.856 61 R HN 0.634 nan 8.270 nan 0.000 0.436 62 W N -2.872 118.255 121.300 -0.289 0.000 2.968 62 W HA 0.293 4.946 4.660 -0.013 0.000 0.253 62 W C 1.378 177.491 176.519 -0.676 0.000 1.150 62 W CA -0.784 56.175 57.345 -0.642 0.000 1.463 62 W CB -0.356 28.276 29.460 -1.380 0.000 0.906 62 W HN -0.005 nan 8.180 nan 0.000 0.650 63 W N 0.630 122.061 121.300 0.218 0.000 2.630 63 W HA 0.216 4.869 4.660 -0.012 0.000 0.271 63 W C 0.905 177.454 176.519 0.050 0.000 1.244 63 W CA 0.430 57.852 57.345 0.129 0.000 1.353 63 W CB -0.274 29.261 29.460 0.124 0.000 1.080 63 W HN -0.272 nan 8.180 nan 0.000 0.594 64 c N -1.128 117.573 118.600 0.169 0.000 3.241 64 c HA 0.617 5.180 4.570 -0.012 0.000 0.312 64 c C -0.691 173.379 174.090 -0.034 0.000 1.350 64 c CA -1.453 54.906 56.329 0.050 0.000 1.415 64 c CB 0.934 43.442 42.510 -0.002 0.000 1.770 64 c HN 0.145 nan 8.230 nan 0.000 0.466 65 N N 0.976 119.639 118.700 -0.063 0.000 2.422 65 N HA 0.474 5.207 4.740 -0.012 0.000 0.266 65 N C 0.148 175.589 175.510 -0.114 0.000 1.007 65 N CA -0.008 52.996 53.050 -0.076 0.000 0.941 65 N CB 0.955 39.410 38.487 -0.053 0.000 1.115 65 N HN 0.856 nan 8.380 nan 0.000 0.492 66 D N 2.109 122.453 120.400 -0.093 0.000 2.469 66 D HA 0.185 4.817 4.640 -0.012 0.000 0.213 66 D C 1.046 177.335 176.300 -0.018 0.000 1.135 66 D CA 0.190 54.145 54.000 -0.075 0.000 0.834 66 D CB -0.336 40.453 40.800 -0.018 0.000 1.009 66 D HN 0.654 nan 8.370 nan 0.000 0.507 67 G N 2.065 110.849 108.800 -0.026 0.000 2.168 67 G HA2 -0.379 3.574 3.960 -0.012 0.000 0.263 67 G HA3 -0.379 3.574 3.960 -0.012 0.000 0.263 67 G C 0.823 175.718 174.900 -0.009 0.000 0.977 67 G CA 0.577 45.667 45.100 -0.018 0.000 0.659 67 G HN 0.676 nan 8.290 nan 0.000 0.533 68 R N -1.292 119.206 120.500 -0.002 0.000 2.544 68 R HA 0.358 4.691 4.340 -0.012 0.000 0.426 68 R C -0.376 175.917 176.300 -0.010 0.000 0.943 68 R CA 0.273 56.373 56.100 -0.001 0.000 1.162 68 R CB -0.063 30.248 30.300 0.018 0.000 1.588 68 R HN 0.177 nan 8.270 nan 0.000 0.563 69 T N 3.098 117.635 114.554 -0.028 0.000 2.963 69 T HA 0.361 4.704 4.350 -0.012 0.000 0.343 69 T C -2.693 171.953 174.700 -0.089 0.000 1.146 69 T CA -1.670 60.395 62.100 -0.059 0.000 1.016 69 T CB 1.645 70.472 68.868 -0.068 0.000 1.046 69 T HN 0.025 nan 8.240 nan 0.000 0.496 70 P HA 0.338 nan 4.420 nan 0.000 0.267 70 P C 1.029 178.259 177.300 -0.117 0.000 1.209 70 P CA 0.508 63.558 63.100 -0.083 0.000 0.763 70 P CB 0.373 32.035 31.700 -0.064 0.000 0.816 71 G N 1.672 110.404 108.800 -0.114 0.000 2.136 71 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.242 71 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.242 71 G C 0.372 175.139 174.900 -0.223 0.000 0.989 71 G CA 0.105 45.114 45.100 -0.151 0.000 0.682 71 G HN 0.775 nan 8.290 nan 0.000 0.522 72 S N -0.853 114.733 115.700 -0.190 0.000 2.564 72 S HA 0.504 4.967 4.470 -0.012 0.000 0.278 72 S C 1.679 176.168 174.600 -0.185 0.000 1.333 72 S CA 0.189 58.253 58.200 -0.227 0.000 1.048 72 S CB 0.716 63.826 63.200 -0.151 0.000 0.900 72 S HN 0.434 nan 8.310 nan 0.000 0.505 73 R N 2.191 122.568 120.500 -0.205 0.000 2.237 73 R HA 0.143 4.476 4.340 -0.012 0.000 0.195 73 R C 0.303 176.555 176.300 -0.080 0.000 0.956 73 R CA 0.261 56.293 56.100 -0.113 0.000 1.029 73 R CB -0.213 30.053 30.300 -0.057 0.000 0.972 73 R HN 0.798 nan 8.270 nan 0.000 0.493 74 N N 1.070 119.722 118.700 -0.080 0.000 2.740 74 N HA -0.177 4.556 4.740 -0.012 0.000 0.248 74 N C 0.387 175.906 175.510 0.015 0.000 1.062 74 N CA 0.245 53.282 53.050 -0.022 0.000 0.704 74 N CB -1.258 37.217 38.487 -0.021 0.000 0.968 74 N HN 0.246 nan 8.380 nan 0.000 0.547 75 L N -1.528 119.693 121.223 -0.004 0.000 2.189 75 L HA -0.227 4.106 4.340 -0.012 0.000 0.214 75 L C 1.951 178.935 176.870 0.191 0.000 1.097 75 L CA 1.619 56.491 54.840 0.053 0.000 0.764 75 L CB -0.339 41.662 42.059 -0.097 0.000 0.900 75 L HN 0.478 nan 8.230 nan 0.000 0.436 76 c N -1.012 117.737 118.600 0.250 0.000 2.697 76 c HA 0.090 4.652 4.570 -0.012 0.000 0.267 76 c C 1.344 175.498 174.090 0.107 0.000 1.278 76 c CA -0.518 55.932 56.329 0.203 0.000 1.708 76 c CB -1.713 40.925 42.510 0.213 0.000 1.860 76 c HN 0.681 nan 8.230 nan 0.000 0.589 77 N N 1.285 120.033 118.700 0.080 0.000 2.727 77 N HA -0.198 4.535 4.740 -0.012 0.000 0.251 77 N C -0.756 174.771 175.510 0.028 0.000 1.040 77 N CA 0.701 53.776 53.050 0.041 0.000 0.712 77 N CB -0.879 37.630 38.487 0.037 0.000 0.912 77 N HN 0.744 nan 8.380 nan 0.000 0.545 78 I N -3.323 117.261 120.570 0.023 0.000 3.004 78 I HA 0.612 4.775 4.170 -0.012 0.000 0.305 78 I C -2.823 173.280 176.117 -0.024 0.000 1.312 78 I CA -2.186 59.117 61.300 0.004 0.000 0.992 78 I CB 2.122 40.128 38.000 0.010 0.000 1.282 78 I HN -0.215 nan 8.210 nan 0.000 0.449 79 P HA 0.173 nan 4.420 nan 0.000 0.276 79 P C 0.427 177.647 177.300 -0.132 0.000 1.230 79 P CA -0.279 62.775 63.100 -0.077 0.000 0.776 79 P CB 1.048 32.715 31.700 -0.056 0.000 0.888 80 c N 1.639 120.083 118.600 -0.259 0.000 2.410 80 c HA -0.134 4.429 4.570 -0.012 0.000 0.281 80 c C 2.839 176.705 174.090 -0.372 0.000 1.318 80 c CA 1.792 57.822 56.329 -0.499 0.000 1.776 80 c CB -1.867 39.881 42.510 -1.270 0.000 1.942 80 c HN 0.701 nan 8.230 nan 0.000 0.508 81 S N 1.777 117.348 115.700 -0.215 0.000 2.419 81 S HA -0.062 4.401 4.470 -0.012 0.000 0.233 81 S C 1.907 176.501 174.600 -0.011 0.000 1.016 81 S CA 1.211 59.378 58.200 -0.055 0.000 0.974 81 S CB -0.472 62.722 63.200 -0.011 0.000 0.786 81 S HN 0.635 nan 8.310 nan 0.000 0.492 82 A N 1.730 124.530 122.820 -0.032 0.000 2.076 82 A HA 0.162 4.475 4.320 -0.012 0.000 0.220 82 A C 2.100 179.690 177.584 0.010 0.000 1.160 82 A CA 1.115 53.148 52.037 -0.007 0.000 0.653 82 A CB -0.745 18.246 19.000 -0.015 0.000 0.801 82 A HN 0.603 nan 8.150 nan 0.000 0.455 83 L N -0.830 120.401 121.223 0.014 0.000 2.599 83 L HA 0.099 4.432 4.340 -0.012 0.000 0.230 83 L C 1.315 178.239 176.870 0.091 0.000 1.141 83 L CA 0.153 55.023 54.840 0.050 0.000 0.877 83 L CB -0.109 41.995 42.059 0.075 0.000 1.009 83 L HN 0.366 nan 8.230 nan 0.000 0.447 84 L N -1.688 119.592 121.223 0.095 0.000 2.640 84 L HA 0.148 4.481 4.340 -0.012 0.000 0.230 84 L C 1.304 178.231 176.870 0.095 0.000 1.123 84 L CA -0.131 54.778 54.840 0.116 0.000 0.900 84 L CB 0.297 42.436 42.059 0.133 0.000 1.146 84 L HN 0.078 nan 8.230 nan 0.000 0.484 85 S N -0.549 115.196 115.700 0.075 0.000 2.589 85 S HA 0.047 4.510 4.470 -0.012 0.000 0.265 85 S C 1.456 176.116 174.600 0.101 0.000 1.342 85 S CA -0.217 58.023 58.200 0.067 0.000 1.005 85 S CB 1.274 64.502 63.200 0.046 0.000 0.909 85 S HN 0.215 nan 8.310 nan 0.000 0.555 86 S N 1.231 116.982 115.700 0.085 0.000 2.453 86 S HA -0.010 4.452 4.470 -0.012 0.000 0.231 86 S C 0.448 175.157 174.600 0.181 0.000 1.005 86 S CA 0.387 58.648 58.200 0.102 0.000 0.949 86 S CB -0.230 62.968 63.200 -0.003 0.000 0.774 86 S HN 0.801 nan 8.310 nan 0.000 0.510 87 D N 1.735 122.200 120.400 0.108 0.000 2.316 87 D HA 0.131 4.764 4.640 -0.012 0.000 0.245 87 D C 1.025 177.335 176.300 0.015 0.000 1.171 87 D CA -0.455 53.595 54.000 0.083 0.000 0.856 87 D CB 0.614 41.448 40.800 0.056 0.000 1.090 87 D HN 0.321 nan 8.370 nan 0.000 0.476 88 I N 0.993 121.517 120.570 -0.077 0.000 3.444 88 I HA -0.056 4.107 4.170 -0.012 0.000 0.287 88 I C 1.383 177.293 176.117 -0.345 0.000 1.302 88 I CA -0.019 61.141 61.300 -0.234 0.000 1.368 88 I CB -0.256 37.511 38.000 -0.388 0.000 1.048 88 I HN 0.102 nan 8.210 nan 0.000 0.487 89 T N 2.023 116.380 114.554 -0.328 0.000 2.624 89 T HA -0.283 4.059 4.350 -0.012 0.000 0.268 89 T C 2.084 176.699 174.700 -0.143 0.000 1.041 89 T CA 2.316 64.269 62.100 -0.244 0.000 1.159 89 T CB -0.389 68.498 68.868 0.030 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.434 90 A N 0.776 123.545 122.820 -0.084 0.000 1.969 90 A HA -0.015 4.298 4.320 -0.012 0.000 0.218 90 A C 2.612 180.153 177.584 -0.072 0.000 1.169 90 A CA 1.700 53.703 52.037 -0.057 0.000 0.635 90 A CB -0.668 18.319 19.000 -0.022 0.000 0.810 90 A HN 0.429 nan 8.150 nan 0.000 0.445 91 S N -0.443 115.201 115.700 -0.094 0.000 2.368 91 S HA -0.119 4.344 4.470 -0.012 0.000 0.224 91 S C 1.927 176.443 174.600 -0.141 0.000 1.029 91 S CA 1.376 59.528 58.200 -0.080 0.000 0.988 91 S CB -0.388 62.762 63.200 -0.083 0.000 0.838 91 S HN 0.354 nan 8.310 nan 0.000 0.462 92 V N 2.710 122.482 119.914 -0.237 0.000 2.255 92 V HA -0.256 3.857 4.120 -0.012 0.000 0.247 92 V C 1.907 177.832 176.094 -0.281 0.000 1.051 92 V CA 1.931 64.032 62.300 -0.331 0.000 1.018 92 V CB -0.980 30.591 31.823 -0.420 0.000 0.641 92 V HN 0.519 nan 8.190 nan 0.000 0.445 93 N N -0.975 117.612 118.700 -0.188 0.000 2.104 93 N HA -0.237 4.496 4.740 -0.012 0.000 0.190 93 N C 1.917 177.363 175.510 -0.107 0.000 1.024 93 N CA 1.566 54.532 53.050 -0.139 0.000 0.853 93 N CB -0.311 38.134 38.487 -0.069 0.000 1.008 93 N HN 0.526 nan 8.380 nan 0.000 0.424 94 c N 0.868 119.422 118.600 -0.077 0.000 2.446 94 c HA 0.069 4.632 4.570 -0.012 0.000 0.277 94 c C 2.912 176.933 174.090 -0.115 0.000 1.275 94 c CA 0.930 57.231 56.329 -0.046 0.000 1.727 94 c CB -1.154 41.358 42.510 0.003 0.000 2.010 94 c HN 0.482 nan 8.230 nan 0.000 0.486 95 A N 0.200 122.973 122.820 -0.079 0.000 1.940 95 A HA -0.198 4.115 4.320 -0.012 0.000 0.219 95 A C 2.194 179.789 177.584 0.019 0.000 1.176 95 A CA 1.869 53.943 52.037 0.062 0.000 0.631 95 A CB -0.592 18.419 19.000 0.018 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.396 119.894 120.400 -0.184 0.000 2.097 96 K HA -0.122 4.191 4.320 -0.012 0.000 0.206 96 K C 1.962 178.594 176.600 0.052 0.000 1.049 96 K CA 1.323 57.488 56.287 -0.204 0.000 0.933 96 K CB -0.083 32.105 32.500 -0.521 0.000 0.717 96 K HN 0.240 nan 8.250 nan 0.000 0.442 97 K N 0.829 121.225 120.400 -0.008 0.000 2.097 97 K HA -0.059 4.254 4.320 -0.012 0.000 0.205 97 K C 2.091 178.662 176.600 -0.049 0.000 1.050 97 K CA 1.078 57.393 56.287 0.047 0.000 0.938 97 K CB -0.205 32.357 32.500 0.103 0.000 0.718 97 K HN 0.200 nan 8.250 nan 0.000 0.442 98 I N 0.347 120.716 120.570 -0.335 0.000 2.142 98 I HA -0.235 3.928 4.170 -0.012 0.000 0.240 98 I C 2.399 178.388 176.117 -0.212 0.000 1.078 98 I CA 0.850 61.765 61.300 -0.641 0.000 1.343 98 I CB -0.406 36.914 38.000 -1.132 0.000 1.046 98 I HN -0.125 nan 8.210 nan 0.000 0.405 99 V N 0.076 120.005 119.914 0.026 0.000 2.720 99 V HA -0.228 3.885 4.120 -0.012 0.000 0.256 99 V C 2.259 178.437 176.094 0.140 0.000 1.082 99 V CA 2.103 64.492 62.300 0.148 0.000 1.101 99 V CB -0.112 31.948 31.823 0.394 0.000 0.693 99 V HN 0.378 nan 8.190 nan 0.000 0.479 100 S N -0.743 115.050 115.700 0.154 0.000 2.562 100 S HA -0.086 4.377 4.470 -0.012 0.000 0.221 100 S C 1.374 176.026 174.600 0.087 0.000 0.975 100 S CA 0.881 59.159 58.200 0.131 0.000 0.918 100 S CB -0.239 63.057 63.200 0.160 0.000 0.772 100 S HN 0.811 nan 8.310 nan 0.000 0.531 101 D N 0.179 120.623 120.400 0.073 0.000 2.352 101 D HA 0.211 4.844 4.640 -0.012 0.000 0.232 101 D C 1.299 177.618 176.300 0.031 0.000 1.055 101 D CA 0.813 54.855 54.000 0.069 0.000 0.891 101 D CB -0.114 40.770 40.800 0.140 0.000 0.897 101 D HN 0.382 nan 8.370 nan 0.000 0.529 102 G N 0.286 109.103 108.800 0.028 0.000 2.981 102 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.199 102 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.199 102 G C 0.883 175.794 174.900 0.019 0.000 1.586 102 G CA -0.005 45.105 45.100 0.016 0.000 1.162 102 G HN 0.362 nan 8.290 nan 0.000 0.538 103 N N 1.980 120.681 118.700 0.002 0.000 2.336 103 N HA 0.397 5.130 4.740 -0.012 0.000 0.189 103 N C 1.471 176.995 175.510 0.023 0.000 1.113 103 N CA 0.744 53.803 53.050 0.015 0.000 0.858 103 N CB 0.724 39.211 38.487 -0.001 0.000 0.970 103 N HN 1.252 nan 8.380 nan 0.000 0.471 104 G N 2.098 110.905 108.800 0.011 0.000 2.574 104 G HA2 -0.388 3.565 3.960 -0.012 0.000 0.286 104 G HA3 -0.388 3.565 3.960 -0.012 0.000 0.286 104 G C 0.712 175.472 174.900 -0.233 0.000 1.212 104 G CA 0.255 45.346 45.100 -0.015 0.000 0.979 104 G HN 0.159 nan 8.290 nan 0.000 0.557 105 M N 1.545 120.756 119.600 -0.647 0.000 2.630 105 M HA 0.005 4.478 4.480 -0.012 0.000 0.254 105 M C 2.126 178.308 176.300 -0.197 0.000 1.092 105 M CA 0.791 55.580 55.300 -0.851 0.000 1.087 105 M CB -0.441 30.704 32.600 -2.424 0.000 1.453 105 M HN 0.487 nan 8.290 nan 0.000 0.509 106 N N 1.188 119.903 118.700 0.025 0.000 2.430 106 N HA -0.108 4.625 4.740 -0.012 0.000 0.186 106 N C 1.647 177.223 175.510 0.110 0.000 1.032 106 N CA 1.243 54.449 53.050 0.260 0.000 0.893 106 N CB -0.120 38.497 38.487 0.215 0.000 0.957 106 N HN 0.357 nan 8.380 nan 0.000 0.442 107 A N 0.458 123.235 122.820 -0.072 0.000 2.024 107 A HA -0.130 4.183 4.320 -0.012 0.000 0.220 107 A C 0.693 178.108 177.584 -0.281 0.000 1.164 107 A CA 0.676 52.550 52.037 -0.271 0.000 0.643 107 A CB -0.275 18.350 19.000 -0.625 0.000 0.806 107 A HN 0.307 nan 8.150 nan 0.000 0.451 108 W N -0.212 121.089 121.300 0.001 0.000 2.311 108 W HA 0.361 5.014 4.660 -0.011 0.000 0.317 108 W C 1.103 177.701 176.519 0.132 0.000 1.065 108 W CA -0.760 56.617 57.345 0.053 0.000 1.364 108 W CB 1.077 30.548 29.460 0.018 0.000 1.233 108 W HN 0.045 nan 8.180 nan 0.000 0.409 109 V N 4.944 125.003 119.914 0.242 0.000 2.332 109 V HA -0.313 3.800 4.120 -0.012 0.000 0.248 109 V C 2.048 178.233 176.094 0.151 0.000 1.055 109 V CA 3.033 65.433 62.300 0.165 0.000 1.038 109 V CB -0.357 31.528 31.823 0.104 0.000 0.651 109 V HN 0.609 nan 8.190 nan 0.000 0.450 110 A N -1.411 121.517 122.820 0.179 0.000 1.969 110 A HA -0.245 4.068 4.320 -0.012 0.000 0.218 110 A C 1.913 179.560 177.584 0.105 0.000 1.169 110 A CA 1.746 53.849 52.037 0.111 0.000 0.635 110 A CB -0.993 18.094 19.000 0.146 0.000 0.810 110 A HN 0.873 nan 8.150 nan 0.000 0.445 111 W N 0.615 121.952 121.300 0.061 0.000 2.355 111 W HA -0.164 4.489 4.660 -0.013 0.000 0.309 111 W C 2.397 178.922 176.519 0.010 0.000 1.206 111 W CA 1.992 59.339 57.345 0.003 0.000 1.284 111 W CB -0.214 29.211 29.460 -0.059 0.000 1.145 111 W HN 0.274 nan 8.180 nan 0.000 0.502 112 R N 0.216 120.764 120.500 0.080 0.000 2.091 112 R HA -0.201 4.132 4.340 -0.012 0.000 0.238 112 R C 1.809 177.969 176.300 -0.233 0.000 1.136 112 R CA 1.998 58.030 56.100 -0.112 0.000 0.959 112 R CB -0.612 29.766 30.300 0.131 0.000 0.856 112 R HN 0.195 nan 8.270 nan 0.000 0.437 113 N N -0.044 118.569 118.700 -0.145 0.000 2.333 113 N HA -0.052 4.681 4.740 -0.012 0.000 0.178 113 N C 1.213 176.590 175.510 -0.222 0.000 1.018 113 N CA 1.000 53.956 53.050 -0.156 0.000 0.882 113 N CB 0.144 38.570 38.487 -0.101 0.000 0.984 113 N HN 0.314 nan 8.380 nan 0.000 0.434 114 R N -1.413 118.926 120.500 -0.269 0.000 2.394 114 R HA 0.326 4.659 4.340 -0.012 0.000 0.220 114 R C 1.075 177.251 176.300 -0.207 0.000 0.887 114 R CA 0.124 56.029 56.100 -0.324 0.000 1.034 114 R CB 0.369 30.297 30.300 -0.620 0.000 1.179 114 R HN 0.156 nan 8.270 nan 0.000 0.561 115 c N 0.871 119.279 118.600 -0.320 0.000 2.478 115 c HA 0.187 4.750 4.570 -0.012 0.000 0.397 115 c C 1.147 174.942 174.090 -0.492 0.000 1.360 115 c CA -0.442 55.698 56.329 -0.315 0.000 2.191 115 c CB 0.160 42.407 42.510 -0.439 0.000 2.654 115 c HN 0.268 nan 8.230 nan 0.000 0.548 116 K N 1.427 121.235 120.400 -0.987 0.000 2.466 116 K HA 0.255 4.568 4.320 -0.012 0.000 0.278 116 K C 1.033 177.416 176.600 -0.363 0.000 1.048 116 K CA 1.239 56.965 56.287 -0.934 0.000 1.088 116 K CB -0.255 31.456 32.500 -1.315 0.000 0.884 116 K HN 0.664 nan 8.250 nan 0.000 0.478 117 G N 2.794 111.491 108.800 -0.172 0.000 2.160 117 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.251 117 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.251 117 G C 0.099 174.972 174.900 -0.045 0.000 1.008 117 G CA 0.757 45.814 45.100 -0.072 0.000 0.724 117 G HN 0.851 nan 8.290 nan 0.000 0.514 118 T N -2.981 111.555 114.554 -0.029 0.000 2.949 118 T HA 0.564 4.907 4.350 -0.012 0.000 0.287 118 T C -0.072 174.669 174.700 0.068 0.000 1.034 118 T CA 0.114 62.227 62.100 0.022 0.000 1.018 118 T CB 2.130 71.029 68.868 0.051 0.000 1.135 118 T HN 0.126 nan 8.240 nan 0.000 0.532 119 D N 1.533 121.975 120.400 0.071 0.000 2.545 119 D HA 0.086 4.719 4.640 -0.012 0.000 0.227 119 D C 1.596 177.974 176.300 0.129 0.000 1.150 119 D CA -0.390 53.653 54.000 0.072 0.000 1.046 119 D CB -0.352 40.466 40.800 0.029 0.000 1.098 119 D HN 0.538 nan 8.370 nan 0.000 0.502 120 V N 1.051 121.084 119.914 0.199 0.000 3.026 120 V HA -0.173 3.940 4.120 -0.012 0.000 0.265 120 V C 1.755 178.032 176.094 0.306 0.000 1.121 120 V CA 1.113 63.624 62.300 0.352 0.000 1.142 120 V CB -0.576 31.442 31.823 0.326 0.000 0.730 120 V HN 0.395 nan 8.190 nan 0.000 0.503 121 Q N 0.321 120.224 119.800 0.172 0.000 2.364 121 Q HA -0.049 4.284 4.340 -0.012 0.000 0.207 121 Q C 2.411 178.460 176.000 0.082 0.000 0.970 121 Q CA 1.380 57.261 55.803 0.130 0.000 0.888 121 Q CB -0.226 28.559 28.738 0.079 0.000 0.951 121 Q HN 0.834 nan 8.270 nan 0.000 0.469 122 A N -0.065 122.760 122.820 0.007 0.000 1.978 122 A HA -0.190 4.122 4.320 -0.012 0.000 0.220 122 A C 1.397 178.860 177.584 -0.201 0.000 1.170 122 A CA 1.026 52.970 52.037 -0.155 0.000 0.636 122 A CB -0.987 17.816 19.000 -0.328 0.000 0.810 122 A HN 0.527 nan 8.150 nan 0.000 0.448 123 W N 0.102 121.441 121.300 0.065 0.000 2.421 123 W HA -0.017 4.635 4.660 -0.014 0.000 0.270 123 W C 1.653 178.207 176.519 0.057 0.000 1.233 123 W CA 1.074 58.462 57.345 0.071 0.000 1.226 123 W CB -0.223 29.290 29.460 0.087 0.000 1.121 123 W HN 0.539 nan 8.180 nan 0.000 0.579 124 I N -2.327 118.358 120.570 0.192 0.000 4.082 124 I HA 0.315 4.478 4.170 -0.012 0.000 0.337 124 I C 1.113 177.269 176.117 0.065 0.000 1.352 124 I CA -0.613 60.763 61.300 0.127 0.000 1.097 124 I CB -0.382 37.695 38.000 0.128 0.000 1.048 124 I HN -0.323 nan 8.210 nan 0.000 0.393 125 R N 2.319 122.840 120.500 0.034 0.000 2.585 125 R HA 0.301 4.634 4.340 -0.012 0.000 0.275 125 R C 1.271 177.574 176.300 0.004 0.000 1.018 125 R CA 1.528 57.631 56.100 0.006 0.000 1.072 125 R CB 0.222 30.506 30.300 -0.028 0.000 0.953 125 R HN 0.563 nan 8.270 nan 0.000 0.419 126 G N 2.612 111.415 108.800 0.006 0.000 2.199 126 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.254 126 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.254 126 G C -0.015 174.892 174.900 0.011 0.000 0.982 126 G CA 0.099 45.202 45.100 0.005 0.000 0.632 126 G HN 0.704 nan 8.290 nan 0.000 0.529 127 c N 0.812 119.423 118.600 0.019 0.000 2.463 127 c HA 0.642 5.205 4.570 -0.012 0.000 0.380 127 c C 1.173 175.273 174.090 0.017 0.000 1.264 127 c CA -0.732 55.608 56.329 0.019 0.000 2.161 127 c CB 0.855 43.381 42.510 0.025 0.000 2.515 127 c HN 0.586 nan 8.230 nan 0.000 0.565 128 R N 2.661 123.168 120.500 0.013 0.000 2.429 128 R HA 0.499 4.832 4.340 -0.012 0.000 0.302 128 R C -0.852 175.455 176.300 0.012 0.000 1.268 128 R CA 0.077 56.183 56.100 0.011 0.000 1.090 128 R CB -0.346 29.959 30.300 0.008 0.000 1.102 128 R HN 0.735 nan 8.270 nan 0.000 0.522 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502