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 1lcn_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 2 V N 5.194 125.108 119.914 0.001 0.000 2.333 2 V HA 0.409 4.672 4.120 0.239 0.000 0.274 2 V C -0.204 175.927 176.094 0.062 0.000 1.028 2 V CA -0.549 61.813 62.300 0.104 0.000 0.851 2 V CB 0.254 32.135 31.823 0.097 0.000 1.000 2 V HN 0.546 nan 8.190 nan 0.000 0.456 3 F N 2.572 122.547 119.950 0.041 0.000 2.410 3 F HA 0.558 5.233 4.527 0.247 0.000 0.334 3 F C 1.312 177.045 175.800 -0.112 0.000 1.134 3 F CA 0.521 58.484 58.000 -0.062 0.000 1.227 3 F CB 0.810 39.717 39.000 -0.155 0.000 1.194 3 F HN 0.545 nan 8.300 nan 0.000 0.571 4 G N 1.567 110.406 108.800 0.065 0.000 2.476 4 G HA2 0.235 4.339 3.960 0.239 0.000 0.286 4 G HA3 0.235 4.339 3.960 0.239 0.000 0.286 4 G C 0.719 175.502 174.900 -0.195 0.000 1.177 4 G CA -0.596 44.497 45.100 -0.011 0.000 0.870 4 G HN 0.776 nan 8.290 nan 0.000 0.528 5 R N 0.156 120.530 120.500 -0.211 0.000 2.094 5 R HA -0.146 4.338 4.340 0.239 0.000 0.239 5 R C 2.255 178.438 176.300 -0.196 0.000 1.137 5 R CA 2.282 58.182 56.100 -0.333 0.000 0.943 5 R CB -0.590 29.739 30.300 0.047 0.000 0.850 5 R HN 0.537 nan 8.270 nan 0.000 0.433 6 c N 0.400 118.962 118.600 -0.065 0.000 2.446 6 c HA 0.016 4.729 4.570 0.239 0.000 0.279 6 c C 2.461 176.536 174.090 -0.025 0.000 1.366 6 c CA 0.475 56.787 56.329 -0.028 0.000 1.763 6 c CB -0.668 41.843 42.510 0.002 0.000 1.929 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 0.850 121.045 120.200 -0.008 0.000 2.051 7 E HA -0.229 4.264 4.350 0.239 0.000 0.192 7 E C 2.058 178.713 176.600 0.091 0.000 0.991 7 E CA 1.090 57.534 56.400 0.073 0.000 0.799 7 E CB -0.165 29.607 29.700 0.121 0.000 0.748 7 E HN 0.490 nan 8.360 nan 0.000 0.449 8 L N 0.897 122.095 121.223 -0.043 0.000 2.056 8 L HA -0.027 4.456 4.340 0.239 0.000 0.207 8 L C 2.283 179.007 176.870 -0.243 0.000 1.078 8 L CA 2.087 56.717 54.840 -0.349 0.000 0.749 8 L CB -0.741 40.934 42.059 -0.640 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.374 122.353 122.820 -0.155 0.000 1.908 9 A HA -0.156 4.307 4.320 0.239 0.000 0.218 9 A C 2.454 180.010 177.584 -0.047 0.000 1.181 9 A CA 1.984 53.978 52.037 -0.071 0.000 0.627 9 A CB -1.178 17.813 19.000 -0.015 0.000 0.818 9 A HN 0.578 nan 8.150 nan 0.000 0.445 10 A N -0.255 122.547 122.820 -0.031 0.000 1.898 10 A HA 0.192 4.656 4.320 0.239 0.000 0.216 10 A C 2.525 180.100 177.584 -0.016 0.000 1.181 10 A CA 2.051 54.080 52.037 -0.013 0.000 0.620 10 A CB -1.054 17.949 19.000 0.005 0.000 0.819 10 A HN 1.075 nan 8.150 nan 0.000 0.442 11 A N -0.448 122.368 122.820 -0.007 0.000 1.902 11 A HA -0.153 4.311 4.320 0.239 0.000 0.217 11 A C 2.279 179.890 177.584 0.044 0.000 1.181 11 A CA 1.910 53.969 52.037 0.038 0.000 0.623 11 A CB -0.562 18.453 19.000 0.024 0.000 0.818 11 A HN 0.538 nan 8.150 nan 0.000 0.443 12 M N -0.999 118.552 119.600 -0.082 0.000 2.132 12 M HA -0.131 4.493 4.480 0.239 0.000 0.263 12 M C 2.289 178.524 176.300 -0.108 0.000 1.065 12 M CA 1.937 57.156 55.300 -0.135 0.000 1.122 12 M CB -0.298 32.188 32.600 -0.192 0.000 1.365 12 M HN 0.470 nan 8.290 nan 0.000 0.411 13 K N 0.530 120.889 120.400 -0.069 0.000 2.148 13 K HA -0.180 4.283 4.320 0.239 0.000 0.204 13 K C 2.102 178.660 176.600 -0.070 0.000 1.050 13 K CA 1.280 57.535 56.287 -0.054 0.000 0.942 13 K CB -0.012 32.474 32.500 -0.023 0.000 0.724 13 K HN 0.169 nan 8.250 nan 0.000 0.446 14 R N -0.434 120.015 120.500 -0.085 0.000 2.115 14 R HA -0.084 4.400 4.340 0.239 0.000 0.230 14 R C 1.413 177.565 176.300 -0.247 0.000 1.111 14 R CA 1.171 57.176 56.100 -0.159 0.000 0.976 14 R CB -0.020 30.166 30.300 -0.190 0.000 0.870 14 R HN 0.361 nan 8.270 nan 0.000 0.445 15 H N -0.991 117.993 119.070 -0.145 0.000 2.547 15 H HA 0.118 4.806 4.556 0.219 0.000 0.274 15 H C 0.697 175.887 175.328 -0.230 0.000 1.024 15 H CA 0.866 56.804 56.048 -0.183 0.000 1.155 15 H CB 0.657 30.287 29.762 -0.220 0.000 1.344 15 H HN 0.563 nan 8.280 nan 0.000 0.598 16 G N 1.176 109.907 108.800 -0.115 0.000 2.147 16 G HA2 -0.261 3.843 3.960 0.239 0.000 0.244 16 G HA3 -0.261 3.843 3.960 0.239 0.000 0.244 16 G C 1.052 175.837 174.900 -0.191 0.000 1.005 16 G CA 0.313 45.343 45.100 -0.116 0.000 0.713 16 G HN 0.431 nan 8.290 nan 0.000 0.515 17 L N -0.264 120.773 121.223 -0.310 0.000 2.418 17 L HA 0.140 4.624 4.340 0.239 0.000 0.218 17 L C 1.317 178.091 176.870 -0.160 0.000 1.125 17 L CA 0.352 54.865 54.840 -0.544 0.000 0.835 17 L CB -0.024 41.432 42.059 -1.004 0.000 0.953 17 L HN 0.253 nan 8.230 nan 0.000 0.454 18 D N 1.169 121.567 120.400 -0.004 0.000 2.363 18 D HA -0.052 4.732 4.640 0.239 0.000 0.263 18 D C 0.529 176.942 176.300 0.190 0.000 1.258 18 D CA 0.447 54.526 54.000 0.132 0.000 0.907 18 D CB 0.181 41.031 40.800 0.082 0.000 1.107 18 D HN 0.044 nan 8.370 nan 0.000 0.495 19 N N 2.253 121.119 118.700 0.277 0.000 2.828 19 N HA -0.304 4.580 4.740 0.239 0.000 0.248 19 N C -0.662 174.999 175.510 0.252 0.000 1.044 19 N CA 0.375 53.562 53.050 0.227 0.000 0.851 19 N CB -1.991 36.570 38.487 0.123 0.000 1.136 19 N HN 0.539 nan 8.380 nan 0.000 0.572 20 Y N 2.536 122.977 120.300 0.235 0.000 2.650 20 Y HA 0.065 4.584 4.550 -0.051 0.000 0.331 20 Y C 1.423 177.514 175.900 0.319 0.000 1.165 20 Y CA 0.496 58.716 58.100 0.199 0.000 1.473 20 Y CB 0.375 38.886 38.460 0.086 0.000 1.224 20 Y HN 0.061 nan 8.280 nan 0.000 0.533 21 R N 3.987 124.335 120.500 -0.253 0.000 3.770 21 R HA -0.205 4.278 4.340 0.239 0.000 0.305 21 R C 0.921 177.200 176.300 -0.035 0.000 1.184 21 R CA 1.014 57.051 56.100 -0.105 0.000 0.823 21 R CB -1.936 28.412 30.300 0.081 0.000 1.285 21 R HN 1.452 nan 8.270 nan 0.000 0.499 22 G N -1.173 107.599 108.800 -0.046 0.000 2.143 22 G HA2 -0.357 3.747 3.960 0.239 0.000 0.249 22 G HA3 -0.357 3.747 3.960 0.239 0.000 0.249 22 G C -0.336 174.420 174.900 -0.240 0.000 0.981 22 G CA 0.508 45.516 45.100 -0.153 0.000 0.665 22 G HN 0.358 nan 8.290 nan 0.000 0.528 23 Y N 2.034 122.411 120.300 0.127 0.000 2.369 23 Y HA 0.545 5.227 4.550 0.220 0.000 0.337 23 Y C 1.151 177.179 175.900 0.215 0.000 0.961 23 Y CA -0.384 57.769 58.100 0.088 0.000 1.186 23 Y CB 1.302 39.686 38.460 -0.126 0.000 1.139 23 Y HN 0.388 nan 8.280 nan 0.000 0.494 24 S N 2.317 118.177 115.700 0.266 0.000 2.576 24 S HA -0.027 4.587 4.470 0.239 0.000 0.272 24 S C 1.180 175.991 174.600 0.351 0.000 1.352 24 S CA -0.698 57.657 58.200 0.259 0.000 1.021 24 S CB 0.724 64.034 63.200 0.183 0.000 0.887 24 S HN 0.762 nan 8.310 nan 0.000 0.542 25 L N 2.717 124.129 121.223 0.315 0.000 2.081 25 L HA 0.058 4.542 4.340 0.239 0.000 0.212 25 L C 2.425 179.471 176.870 0.293 0.000 1.080 25 L CA 2.443 57.478 54.840 0.326 0.000 0.754 25 L CB -1.573 40.596 42.059 0.184 0.000 0.893 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.807 108.144 108.800 0.250 0.000 2.442 26 G HA2 -0.331 3.772 3.960 0.239 0.000 0.219 26 G HA3 -0.331 3.772 3.960 0.239 0.000 0.219 26 G C 1.514 176.545 174.900 0.219 0.000 1.141 26 G CA 0.868 46.134 45.100 0.277 0.000 0.763 26 G HN 0.484 nan 8.290 nan 0.000 0.554 27 N N 0.168 118.969 118.700 0.168 0.000 2.120 27 N HA -0.110 4.773 4.740 0.239 0.000 0.188 27 N C 1.986 177.394 175.510 -0.171 0.000 1.024 27 N CA 1.213 54.310 53.050 0.079 0.000 0.852 27 N CB -0.283 38.199 38.487 -0.009 0.000 1.003 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 1.032 122.290 121.300 -0.070 0.000 2.409 28 W HA -0.022 4.818 4.660 0.299 0.000 0.299 28 W C 2.353 178.755 176.519 -0.195 0.000 1.203 28 W CA 0.056 57.268 57.345 -0.221 0.000 1.298 28 W CB -0.715 28.618 29.460 -0.211 0.000 1.127 28 W HN -0.199 nan 8.180 nan 0.000 0.528 29 V N -0.414 119.559 119.914 0.099 0.000 2.358 29 V HA -0.326 3.937 4.120 0.239 0.000 0.246 29 V C 2.164 178.143 176.094 -0.193 0.000 1.047 29 V CA 1.711 64.038 62.300 0.044 0.000 1.035 29 V CB -1.174 30.733 31.823 0.139 0.000 0.658 29 V HN 0.427 nan 8.190 nan 0.000 0.452 30 c N 0.412 118.742 118.600 -0.451 0.000 2.429 30 c HA -0.094 4.620 4.570 0.239 0.000 0.277 30 c C 3.090 176.889 174.090 -0.485 0.000 1.262 30 c CA 0.884 56.623 56.329 -0.984 0.000 1.733 30 c CB -1.186 40.894 42.510 -0.718 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.340 123.047 122.820 -0.188 0.000 1.902 31 A HA 0.086 4.549 4.320 0.239 0.000 0.217 31 A C 2.473 179.944 177.584 -0.189 0.000 1.181 31 A CA 2.256 54.225 52.037 -0.114 0.000 0.623 31 A CB -1.174 17.637 19.000 -0.315 0.000 0.818 31 A HN 0.838 nan 8.150 nan 0.000 0.443 32 A N -0.151 122.553 122.820 -0.193 0.000 1.933 32 A HA -0.142 4.322 4.320 0.239 0.000 0.218 32 A C 2.058 179.451 177.584 -0.318 0.000 1.175 32 A CA 2.355 54.322 52.037 -0.117 0.000 0.628 32 A CB -0.404 18.633 19.000 0.063 0.000 0.814 32 A HN 0.483 nan 8.150 nan 0.000 0.444 33 K N -0.504 119.480 120.400 -0.693 0.000 2.032 33 K HA -0.109 4.355 4.320 0.239 0.000 0.209 33 K C 1.250 177.290 176.600 -0.934 0.000 1.048 33 K CA 1.921 57.385 56.287 -1.371 0.000 0.927 33 K CB -0.608 30.853 32.500 -1.731 0.000 0.712 33 K HN 0.371 nan 8.250 nan 0.000 0.441 34 F N 1.027 120.759 119.950 -0.363 0.000 2.615 34 F HA 0.148 4.818 4.527 0.238 0.000 0.297 34 F C 2.050 177.782 175.800 -0.113 0.000 1.124 34 F CA 0.474 58.352 58.000 -0.204 0.000 1.451 34 F CB -0.067 38.836 39.000 -0.162 0.000 1.103 34 F HN 0.070 nan 8.300 nan 0.000 0.569 35 E N -0.189 120.022 120.200 0.020 0.000 2.086 35 E HA -0.050 4.443 4.350 0.239 0.000 0.190 35 E C 1.936 178.552 176.600 0.026 0.000 0.975 35 E CA 1.615 58.053 56.400 0.064 0.000 0.813 35 E CB -0.241 29.514 29.700 0.091 0.000 0.768 35 E HN 0.394 nan 8.360 nan 0.000 0.457 36 S N -0.716 114.963 115.700 -0.036 0.000 2.787 36 S HA 0.101 4.714 4.470 0.239 0.000 0.255 36 S C 0.429 174.991 174.600 -0.064 0.000 1.051 36 S CA 0.109 58.299 58.200 -0.016 0.000 1.124 36 S CB 0.262 63.483 63.200 0.035 0.000 1.104 36 S HN 0.061 nan 8.310 nan 0.000 0.623 37 N N 1.147 119.714 118.700 -0.222 0.000 2.754 37 N HA -0.214 4.670 4.740 0.239 0.000 0.248 37 N C -0.406 174.994 175.510 -0.183 0.000 1.093 37 N CA 0.876 53.721 53.050 -0.341 0.000 0.699 37 N CB -2.404 35.995 38.487 -0.147 0.000 1.016 37 N HN 0.550 nan 8.380 nan 0.000 0.552 38 F N -3.730 116.203 119.950 -0.028 0.000 2.973 38 F HA -0.280 4.390 4.527 0.238 0.000 0.299 38 F C 0.874 176.744 175.800 0.117 0.000 0.737 38 F CA 0.784 58.803 58.000 0.033 0.000 1.151 38 F CB -2.111 36.929 39.000 0.066 0.000 1.440 38 F HN 0.425 nan 8.300 nan 0.000 0.367 39 N N 0.950 119.782 118.700 0.219 0.000 2.426 39 N HA 0.278 5.161 4.740 0.239 0.000 0.257 39 N C 1.188 176.797 175.510 0.165 0.000 1.002 39 N CA 0.648 53.803 53.050 0.175 0.000 0.942 39 N CB 1.202 39.751 38.487 0.105 0.000 1.112 39 N HN 0.212 nan 8.380 nan 0.000 0.499 40 T N 0.489 115.158 114.554 0.193 0.000 3.035 40 T HA -0.075 4.418 4.350 0.239 0.000 0.268 40 T C 0.876 175.652 174.700 0.127 0.000 1.109 40 T CA 1.008 63.210 62.100 0.169 0.000 1.119 40 T CB 0.007 68.995 68.868 0.201 0.000 0.900 40 T HN 0.492 nan 8.240 nan 0.000 0.503 41 Q N 0.805 120.669 119.800 0.108 0.000 2.319 41 Q HA 0.433 4.916 4.340 0.239 0.000 0.202 41 Q C 0.868 176.921 176.000 0.088 0.000 0.896 41 Q CA 0.053 55.914 55.803 0.095 0.000 0.942 41 Q CB 0.169 28.951 28.738 0.073 0.000 1.083 41 Q HN 0.708 nan 8.270 nan 0.000 0.510 42 A N 2.277 125.146 122.820 0.083 0.000 2.520 42 A HA 0.279 4.742 4.320 0.239 0.000 0.245 42 A C 0.418 178.023 177.584 0.036 0.000 1.072 42 A CA 0.371 52.441 52.037 0.055 0.000 0.761 42 A CB -0.023 19.008 19.000 0.051 0.000 1.004 42 A HN 0.225 nan 8.150 nan 0.000 0.499 43 T N 0.297 114.842 114.554 -0.016 0.000 2.921 43 T HA 0.592 5.085 4.350 0.239 0.000 0.297 43 T C -0.931 173.693 174.700 -0.126 0.000 1.013 43 T CA -0.821 61.201 62.100 -0.130 0.000 0.990 43 T CB 1.281 70.059 68.868 -0.149 0.000 1.023 43 T HN 0.600 nan 8.240 nan 0.000 0.447 44 N N 1.139 119.739 118.700 -0.167 0.000 2.346 44 N HA 0.439 5.323 4.740 0.239 0.000 0.289 44 N C -0.776 174.657 175.510 -0.129 0.000 1.027 44 N CA -0.745 52.242 53.050 -0.103 0.000 0.864 44 N CB 1.370 39.830 38.487 -0.047 0.000 1.370 44 N HN 0.410 nan 8.380 nan 0.000 0.481 45 R N 2.450 122.894 120.500 -0.092 0.000 2.298 45 R HA 0.312 4.795 4.340 0.239 0.000 0.310 45 R C -0.792 175.479 176.300 -0.048 0.000 1.068 45 R CA -0.249 55.804 56.100 -0.078 0.000 0.957 45 R CB -0.135 30.132 30.300 -0.054 0.000 1.003 45 R HN 0.674 nan 8.270 nan 0.000 0.454 46 N N 0.609 119.282 118.700 -0.045 0.000 2.492 46 N HA 0.072 4.955 4.740 0.239 0.000 0.289 46 N C 0.922 176.417 175.510 -0.024 0.000 1.133 46 N CA -0.153 52.883 53.050 -0.024 0.000 0.961 46 N CB 1.416 39.893 38.487 -0.017 0.000 1.186 46 N HN 0.481 nan 8.380 nan 0.000 0.493 47 T N -3.038 111.508 114.554 -0.014 0.000 3.098 47 T HA -0.130 4.363 4.350 0.239 0.000 0.266 47 T C 0.533 175.221 174.700 -0.019 0.000 1.145 47 T CA 0.727 62.819 62.100 -0.014 0.000 1.092 47 T CB -0.294 68.571 68.868 -0.006 0.000 0.908 47 T HN 0.547 nan 8.240 nan 0.000 0.526 48 D N 0.111 120.495 120.400 -0.026 0.000 2.325 48 D HA 0.329 5.112 4.640 0.239 0.000 0.225 48 D C 1.575 177.839 176.300 -0.060 0.000 1.096 48 D CA 0.247 54.224 54.000 -0.039 0.000 0.844 48 D CB -0.563 40.212 40.800 -0.041 0.000 0.925 48 D HN 0.475 nan 8.370 nan 0.000 0.513 49 G N -0.134 108.635 108.800 -0.051 0.000 2.195 49 G HA2 -0.277 3.827 3.960 0.239 0.000 0.246 49 G HA3 -0.277 3.827 3.960 0.239 0.000 0.246 49 G C 0.454 175.317 174.900 -0.062 0.000 0.984 49 G CA 0.352 45.420 45.100 -0.054 0.000 0.633 49 G HN 0.846 nan 8.290 nan 0.000 0.525 50 S N -0.619 115.035 115.700 -0.077 0.000 2.713 50 S HA 0.856 5.469 4.470 0.239 0.000 0.283 50 S C -0.206 174.363 174.600 -0.052 0.000 1.161 50 S CA 0.483 58.639 58.200 -0.073 0.000 0.999 50 S CB 2.482 65.604 63.200 -0.130 0.000 1.039 50 S HN 0.729 nan 8.310 nan 0.000 0.548 51 T N 1.340 115.872 114.554 -0.038 0.000 2.912 51 T HA 0.468 4.962 4.350 0.239 0.000 0.299 51 T C -1.788 172.779 174.700 -0.220 0.000 1.052 51 T CA -0.737 61.252 62.100 -0.185 0.000 0.996 51 T CB 1.488 70.156 68.868 -0.334 0.000 1.070 51 T HN 0.633 nan 8.240 nan 0.000 0.465 52 D N 1.554 121.798 120.400 -0.260 0.000 2.198 52 D HA 0.414 5.197 4.640 0.239 0.000 0.245 52 D C -0.907 175.229 176.300 -0.273 0.000 1.079 52 D CA 0.014 53.952 54.000 -0.103 0.000 0.854 52 D CB 1.128 41.929 40.800 0.002 0.000 1.148 52 D HN 0.419 nan 8.370 nan 0.000 0.456 53 Y N 0.272 120.630 120.300 0.096 0.000 2.409 53 Y HA 0.504 5.197 4.550 0.237 0.000 0.343 53 Y C 1.145 177.097 175.900 0.087 0.000 0.973 53 Y CA -0.346 57.803 58.100 0.082 0.000 1.064 53 Y CB 2.160 40.664 38.460 0.073 0.000 1.207 53 Y HN 0.642 nan 8.280 nan 0.000 0.452 54 G N 1.835 110.771 108.800 0.228 0.000 2.681 54 G HA2 -0.302 3.801 3.960 0.239 0.000 0.220 54 G HA3 -0.302 3.801 3.960 0.239 0.000 0.220 54 G C 0.555 175.527 174.900 0.121 0.000 1.353 54 G CA -0.036 45.161 45.100 0.162 0.000 0.872 54 G HN 0.850 nan 8.290 nan 0.000 0.557 55 I N -0.887 119.739 120.570 0.094 0.000 2.454 55 I HA -0.022 4.291 4.170 0.239 0.000 0.254 55 I C 1.795 177.938 176.117 0.042 0.000 1.156 55 I CA 1.197 62.535 61.300 0.063 0.000 1.433 55 I CB -0.092 37.919 38.000 0.018 0.000 1.082 55 I HN 0.328 nan 8.210 nan 0.000 0.432 56 L N 0.489 121.756 121.223 0.073 0.000 2.857 56 L HA 0.221 4.704 4.340 0.239 0.000 0.249 56 L C 0.343 177.399 176.870 0.311 0.000 1.172 56 L CA 0.386 55.295 54.840 0.115 0.000 0.980 56 L CB -0.591 41.522 42.059 0.090 0.000 1.299 56 L HN 0.303 nan 8.230 nan 0.000 0.535 57 Q N 0.754 120.688 119.800 0.224 0.000 2.443 57 Q HA -0.210 4.273 4.340 0.239 0.000 0.337 57 Q C 0.081 176.233 176.000 0.253 0.000 1.401 57 Q CA 0.784 56.718 55.803 0.217 0.000 0.943 57 Q CB -1.633 27.219 28.738 0.189 0.000 1.177 57 Q HN 0.410 nan 8.270 nan 0.000 0.394 58 I N 1.023 121.754 120.570 0.268 0.000 2.496 58 I HA 0.011 4.324 4.170 0.239 0.000 0.285 58 I C 1.100 177.417 176.117 0.332 0.000 1.080 58 I CA -0.156 61.300 61.300 0.260 0.000 1.404 58 I CB 0.523 38.658 38.000 0.225 0.000 1.403 58 I HN 0.162 nan 8.210 nan 0.000 0.539 59 N N 3.092 122.028 118.700 0.393 0.000 2.520 59 N HA 0.014 4.897 4.740 0.239 0.000 0.273 59 N C 1.025 176.731 175.510 0.327 0.000 1.155 59 N CA -0.013 53.253 53.050 0.361 0.000 0.967 59 N CB 0.950 39.672 38.487 0.392 0.000 1.092 59 N HN 0.594 nan 8.380 nan 0.000 0.457 60 S N 2.791 118.625 115.700 0.223 0.000 2.522 60 S HA -0.060 4.553 4.470 0.239 0.000 0.227 60 S C 1.731 176.289 174.600 -0.071 0.000 0.986 60 S CA 0.246 58.531 58.200 0.141 0.000 0.929 60 S CB -0.086 63.255 63.200 0.235 0.000 0.769 60 S HN 0.702 nan 8.310 nan 0.000 0.529 61 R N -0.121 120.227 120.500 -0.253 0.000 2.093 61 R HA 0.078 4.561 4.340 0.239 0.000 0.224 61 R C 1.383 177.249 176.300 -0.722 0.000 1.101 61 R CA 1.455 57.175 56.100 -0.633 0.000 0.979 61 R CB -0.073 29.531 30.300 -1.160 0.000 0.877 61 R HN 0.564 nan 8.270 nan 0.000 0.441 62 W N -1.892 119.214 121.300 -0.322 0.000 2.873 62 W HA 0.169 4.973 4.660 0.239 0.000 0.282 62 W C 0.912 176.958 176.519 -0.788 0.000 1.118 62 W CA -0.447 56.494 57.345 -0.673 0.000 1.480 62 W CB -0.337 28.482 29.460 -1.069 0.000 0.954 62 W HN 0.113 nan 8.180 nan 0.000 0.591 63 W N 0.728 122.150 121.300 0.203 0.000 2.699 63 W HA 0.108 4.919 4.660 0.253 0.000 0.267 63 W C 0.962 177.522 176.519 0.068 0.000 1.182 63 W CA 0.597 58.018 57.345 0.126 0.000 1.453 63 W CB -0.260 29.271 29.460 0.120 0.000 1.054 63 W HN -0.333 nan 8.180 nan 0.000 0.595 64 c N -0.624 118.113 118.600 0.228 0.000 2.802 64 c HA 0.548 5.261 4.570 0.239 0.000 0.307 64 c C -0.420 173.681 174.090 0.019 0.000 1.222 64 c CA -1.268 55.122 56.329 0.102 0.000 1.580 64 c CB 0.875 43.425 42.510 0.066 0.000 2.119 64 c HN 0.305 nan 8.230 nan 0.000 0.479 65 N N 1.258 119.944 118.700 -0.023 0.000 2.422 65 N HA 0.287 5.170 4.740 0.239 0.000 0.266 65 N C -0.265 175.194 175.510 -0.084 0.000 1.007 65 N CA -0.066 52.958 53.050 -0.045 0.000 0.941 65 N CB 1.020 39.486 38.487 -0.035 0.000 1.115 65 N HN 0.919 nan 8.380 nan 0.000 0.492 66 D N 2.789 123.149 120.400 -0.066 0.000 2.469 66 D HA 0.143 4.927 4.640 0.239 0.000 0.215 66 D C 1.134 177.419 176.300 -0.025 0.000 1.154 66 D CA 0.132 54.088 54.000 -0.073 0.000 0.832 66 D CB -0.126 40.664 40.800 -0.017 0.000 1.008 66 D HN 0.792 nan 8.370 nan 0.000 0.506 67 G N 2.145 110.929 108.800 -0.027 0.000 2.175 67 G HA2 -0.393 3.710 3.960 0.239 0.000 0.265 67 G HA3 -0.393 3.710 3.960 0.239 0.000 0.265 67 G C 0.839 175.731 174.900 -0.013 0.000 0.979 67 G CA 0.682 45.770 45.100 -0.021 0.000 0.663 67 G HN 0.651 nan 8.290 nan 0.000 0.533 68 R N -1.162 119.335 120.500 -0.005 0.000 2.592 68 R HA 0.386 4.870 4.340 0.239 0.000 0.439 68 R C -0.458 175.832 176.300 -0.017 0.000 0.995 68 R CA 0.047 56.144 56.100 -0.005 0.000 1.141 68 R CB 0.066 30.373 30.300 0.012 0.000 1.495 68 R HN 0.163 nan 8.270 nan 0.000 0.579 69 T N 3.035 117.567 114.554 -0.035 0.000 2.809 69 T HA 0.375 4.869 4.350 0.239 0.000 0.296 69 T C -2.636 172.007 174.700 -0.095 0.000 1.015 69 T CA -1.667 60.391 62.100 -0.069 0.000 0.954 69 T CB 1.993 70.809 68.868 -0.086 0.000 0.950 69 T HN -0.018 nan 8.240 nan 0.000 0.450 70 P HA 0.282 nan 4.420 nan 0.000 0.265 70 P C 0.993 178.215 177.300 -0.129 0.000 1.193 70 P CA 0.606 63.652 63.100 -0.091 0.000 0.765 70 P CB 0.351 32.007 31.700 -0.074 0.000 0.823 71 G N 1.697 110.431 108.800 -0.110 0.000 2.176 71 G HA2 -0.242 3.861 3.960 0.239 0.000 0.252 71 G HA3 -0.242 3.861 3.960 0.239 0.000 0.252 71 G C 0.324 175.117 174.900 -0.179 0.000 1.024 71 G CA -0.117 44.907 45.100 -0.126 0.000 0.755 71 G HN 0.560 nan 8.290 nan 0.000 0.507 72 S N -0.483 115.120 115.700 -0.162 0.000 2.562 72 S HA 0.406 5.020 4.470 0.239 0.000 0.281 72 S C 1.534 176.057 174.600 -0.128 0.000 1.333 72 S CA -0.166 57.928 58.200 -0.178 0.000 1.052 72 S CB 1.058 64.184 63.200 -0.124 0.000 0.884 72 S HN 0.454 nan 8.310 nan 0.000 0.506 73 R N 1.805 122.224 120.500 -0.136 0.000 2.191 73 R HA 0.212 4.696 4.340 0.239 0.000 0.196 73 R C 0.267 176.536 176.300 -0.052 0.000 0.991 73 R CA 0.104 56.158 56.100 -0.075 0.000 1.075 73 R CB -0.691 29.580 30.300 -0.048 0.000 1.040 73 R HN 0.910 nan 8.270 nan 0.000 0.526 74 N N 1.405 120.075 118.700 -0.051 0.000 2.727 74 N HA -0.160 4.724 4.740 0.239 0.000 0.251 74 N C 0.368 175.905 175.510 0.044 0.000 1.040 74 N CA -0.230 52.824 53.050 0.007 0.000 0.712 74 N CB -0.624 37.864 38.487 0.001 0.000 0.912 74 N HN 0.183 nan 8.380 nan 0.000 0.545 75 L N -0.931 120.321 121.223 0.048 0.000 2.275 75 L HA -0.125 4.358 4.340 0.239 0.000 0.215 75 L C 2.124 179.136 176.870 0.238 0.000 1.119 75 L CA 0.952 55.862 54.840 0.117 0.000 0.790 75 L CB -0.119 41.959 42.059 0.032 0.000 0.919 75 L HN 0.543 nan 8.230 nan 0.000 0.443 76 c N -0.494 118.277 118.600 0.285 0.000 2.696 76 c HA 0.129 4.842 4.570 0.239 0.000 0.264 76 c C 1.331 175.493 174.090 0.120 0.000 1.288 76 c CA -0.431 56.030 56.329 0.219 0.000 1.717 76 c CB -1.446 41.203 42.510 0.232 0.000 1.893 76 c HN 0.719 nan 8.230 nan 0.000 0.577 77 N N 0.937 119.695 118.700 0.097 0.000 2.714 77 N HA -0.197 4.686 4.740 0.239 0.000 0.253 77 N C -0.984 174.548 175.510 0.037 0.000 1.024 77 N CA 1.074 54.157 53.050 0.055 0.000 0.726 77 N CB -1.248 37.268 38.487 0.047 0.000 0.908 77 N HN 0.618 nan 8.380 nan 0.000 0.542 78 I N -3.462 117.128 120.570 0.034 0.000 2.918 78 I HA 0.657 4.971 4.170 0.239 0.000 0.301 78 I C -2.682 173.426 176.117 -0.014 0.000 1.312 78 I CA -2.216 59.090 61.300 0.010 0.000 1.007 78 I CB 1.772 39.779 38.000 0.013 0.000 1.281 78 I HN -0.185 nan 8.210 nan 0.000 0.440 79 P HA 0.162 nan 4.420 nan 0.000 0.275 79 P C 0.373 177.593 177.300 -0.133 0.000 1.228 79 P CA -0.198 62.855 63.100 -0.078 0.000 0.786 79 P CB 1.189 32.849 31.700 -0.067 0.000 0.927 80 c N 1.451 119.899 118.600 -0.252 0.000 2.419 80 c HA -0.118 4.595 4.570 0.239 0.000 0.281 80 c C 2.956 176.785 174.090 -0.436 0.000 1.336 80 c CA 1.711 57.751 56.329 -0.481 0.000 1.770 80 c CB -1.860 39.981 42.510 -1.114 0.000 1.929 80 c HN 0.718 nan 8.230 nan 0.000 0.509 81 S N 1.853 117.379 115.700 -0.290 0.000 2.419 81 S HA -0.097 4.516 4.470 0.239 0.000 0.233 81 S C 1.879 176.438 174.600 -0.069 0.000 1.016 81 S CA 1.321 59.435 58.200 -0.144 0.000 0.974 81 S CB -0.463 62.687 63.200 -0.084 0.000 0.786 81 S HN 0.635 nan 8.310 nan 0.000 0.492 82 A N 1.336 124.115 122.820 -0.068 0.000 2.121 82 A HA 0.309 4.772 4.320 0.239 0.000 0.218 82 A C 2.009 179.585 177.584 -0.012 0.000 1.154 82 A CA 0.751 52.770 52.037 -0.030 0.000 0.679 82 A CB -0.634 18.349 19.000 -0.028 0.000 0.795 82 A HN 0.596 nan 8.150 nan 0.000 0.458 83 L N -0.922 120.293 121.223 -0.014 0.000 2.591 83 L HA 0.180 4.664 4.340 0.239 0.000 0.228 83 L C 1.010 177.925 176.870 0.074 0.000 1.133 83 L CA 0.087 54.947 54.840 0.033 0.000 0.880 83 L CB -0.026 42.072 42.059 0.065 0.000 1.033 83 L HN 0.314 nan 8.230 nan 0.000 0.450 84 L N -0.824 120.437 121.223 0.064 0.000 2.769 84 L HA 0.170 4.653 4.340 0.239 0.000 0.240 84 L C 1.225 178.137 176.870 0.069 0.000 1.163 84 L CA -0.238 54.657 54.840 0.092 0.000 0.962 84 L CB 0.107 42.229 42.059 0.105 0.000 1.258 84 L HN 0.219 nan 8.230 nan 0.000 0.513 85 S N -1.823 113.909 115.700 0.053 0.000 2.634 85 S HA 0.187 4.801 4.470 0.239 0.000 0.261 85 S C 1.207 175.850 174.600 0.072 0.000 1.271 85 S CA -0.418 57.810 58.200 0.047 0.000 0.985 85 S CB 1.524 64.742 63.200 0.030 0.000 0.968 85 S HN 0.075 nan 8.310 nan 0.000 0.568 86 S N 0.926 116.661 115.700 0.059 0.000 2.446 86 S HA 0.009 4.622 4.470 0.239 0.000 0.225 86 S C 0.502 175.185 174.600 0.140 0.000 1.016 86 S CA 0.598 58.838 58.200 0.068 0.000 0.943 86 S CB -0.521 62.677 63.200 -0.003 0.000 0.786 86 S HN 0.908 nan 8.310 nan 0.000 0.508 87 D N 1.612 122.074 120.400 0.103 0.000 2.198 87 D HA 0.130 4.913 4.640 0.239 0.000 0.245 87 D C 0.945 177.273 176.300 0.046 0.000 1.079 87 D CA -0.586 53.486 54.000 0.119 0.000 0.854 87 D CB 1.081 41.931 40.800 0.082 0.000 1.148 87 D HN 0.350 nan 8.370 nan 0.000 0.456 88 I N -0.967 119.591 120.570 -0.019 0.000 3.444 88 I HA -0.097 4.217 4.170 0.239 0.000 0.287 88 I C 1.136 177.049 176.117 -0.341 0.000 1.302 88 I CA -0.165 61.025 61.300 -0.185 0.000 1.368 88 I CB -0.502 37.316 38.000 -0.303 0.000 1.048 88 I HN 0.133 nan 8.210 nan 0.000 0.487 89 T N 2.090 116.434 114.554 -0.351 0.000 2.624 89 T HA -0.294 4.200 4.350 0.239 0.000 0.268 89 T C 2.165 176.737 174.700 -0.214 0.000 1.041 89 T CA 2.320 64.206 62.100 -0.358 0.000 1.159 89 T CB -0.418 68.403 68.868 -0.078 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.154 123.903 122.820 -0.120 0.000 1.877 90 A HA -0.112 4.351 4.320 0.239 0.000 0.216 90 A C 2.662 180.195 177.584 -0.085 0.000 1.186 90 A CA 2.122 54.115 52.037 -0.074 0.000 0.620 90 A CB -0.992 17.987 19.000 -0.036 0.000 0.822 90 A HN 0.445 nan 8.150 nan 0.000 0.443 91 S N -0.612 115.030 115.700 -0.097 0.000 2.368 91 S HA -0.126 4.487 4.470 0.239 0.000 0.225 91 S C 1.899 176.411 174.600 -0.146 0.000 1.030 91 S CA 1.436 59.588 58.200 -0.081 0.000 0.999 91 S CB -0.412 62.748 63.200 -0.068 0.000 0.844 91 S HN 0.342 nan 8.310 nan 0.000 0.459 92 V N 2.482 122.242 119.914 -0.257 0.000 2.358 92 V HA -0.193 4.070 4.120 0.239 0.000 0.246 92 V C 1.842 177.758 176.094 -0.296 0.000 1.047 92 V CA 1.710 63.800 62.300 -0.350 0.000 1.035 92 V CB -0.910 30.633 31.823 -0.467 0.000 0.658 92 V HN 0.509 nan 8.190 nan 0.000 0.452 93 N N -0.915 117.657 118.700 -0.214 0.000 2.166 93 N HA -0.218 4.666 4.740 0.239 0.000 0.186 93 N C 1.893 177.337 175.510 -0.110 0.000 1.019 93 N CA 1.524 54.484 53.050 -0.151 0.000 0.856 93 N CB -0.278 38.156 38.487 -0.089 0.000 0.993 93 N HN 0.514 nan 8.380 nan 0.000 0.426 94 c N 0.737 119.286 118.600 -0.085 0.000 2.457 94 c HA 0.182 4.895 4.570 0.239 0.000 0.278 94 c C 2.848 176.871 174.090 -0.111 0.000 1.309 94 c CA 0.685 56.980 56.329 -0.058 0.000 1.735 94 c CB -1.119 41.388 42.510 -0.005 0.000 1.992 94 c HN 0.463 nan 8.230 nan 0.000 0.493 95 A N 0.367 123.146 122.820 -0.068 0.000 1.972 95 A HA -0.172 4.291 4.320 0.239 0.000 0.219 95 A C 2.204 179.815 177.584 0.045 0.000 1.169 95 A CA 1.714 53.801 52.037 0.082 0.000 0.635 95 A CB -0.562 18.454 19.000 0.027 0.000 0.810 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.332 119.981 120.400 -0.145 0.000 2.097 96 K HA -0.124 4.340 4.320 0.239 0.000 0.206 96 K C 2.042 178.690 176.600 0.080 0.000 1.049 96 K CA 1.566 57.778 56.287 -0.125 0.000 0.933 96 K CB -0.124 32.157 32.500 -0.365 0.000 0.717 96 K HN 0.430 nan 8.250 nan 0.000 0.442 97 K N 0.704 121.095 120.400 -0.015 0.000 2.062 97 K HA -0.017 4.446 4.320 0.239 0.000 0.205 97 K C 2.070 178.592 176.600 -0.129 0.000 1.051 97 K CA 0.982 57.262 56.287 -0.010 0.000 0.941 97 K CB -0.019 32.486 32.500 0.008 0.000 0.719 97 K HN 0.061 nan 8.250 nan 0.000 0.440 98 I N 0.447 120.783 120.570 -0.390 0.000 2.226 98 I HA -0.261 4.052 4.170 0.239 0.000 0.245 98 I C 2.283 178.252 176.117 -0.245 0.000 1.100 98 I CA 0.916 61.816 61.300 -0.667 0.000 1.374 98 I CB -0.254 37.136 38.000 -1.017 0.000 1.057 98 I HN -0.002 nan 8.210 nan 0.000 0.413 99 V N 0.807 120.756 119.914 0.058 0.000 2.759 99 V HA -0.174 4.089 4.120 0.239 0.000 0.256 99 V C 1.890 178.064 176.094 0.133 0.000 1.080 99 V CA 2.142 64.552 62.300 0.183 0.000 1.101 99 V CB -0.281 31.819 31.823 0.461 0.000 0.698 99 V HN 0.586 nan 8.190 nan 0.000 0.477 100 S N -1.787 113.988 115.700 0.125 0.000 2.573 100 S HA 0.165 4.779 4.470 0.239 0.000 0.244 100 S C 0.654 175.296 174.600 0.069 0.000 0.984 100 S CA 0.138 58.398 58.200 0.100 0.000 1.001 100 S CB 0.273 63.541 63.200 0.113 0.000 0.788 100 S HN 0.568 nan 8.310 nan 0.000 0.456 101 D N 1.323 121.751 120.400 0.047 0.000 2.395 101 D HA 0.362 5.146 4.640 0.239 0.000 0.226 101 D C 1.378 177.698 176.300 0.033 0.000 1.146 101 D CA 0.592 54.633 54.000 0.068 0.000 0.830 101 D CB -0.423 40.462 40.800 0.140 0.000 0.958 101 D HN 0.500 nan 8.370 nan 0.000 0.501 102 G N 0.724 109.540 108.800 0.026 0.000 2.175 102 G HA2 -0.255 3.848 3.960 0.239 0.000 0.244 102 G HA3 -0.255 3.848 3.960 0.239 0.000 0.244 102 G C 0.812 175.718 174.900 0.009 0.000 0.982 102 G CA 0.008 45.117 45.100 0.016 0.000 0.641 102 G HN 0.399 nan 8.290 nan 0.000 0.527 103 N N 0.401 119.101 118.700 -0.001 0.000 2.143 103 N HA 0.355 5.239 4.740 0.239 0.000 0.229 103 N C 1.466 176.981 175.510 0.007 0.000 1.294 103 N CA 1.086 54.134 53.050 -0.002 0.000 0.883 103 N CB 1.181 39.644 38.487 -0.041 0.000 1.148 103 N HN 1.339 nan 8.380 nan 0.000 0.511 104 G N 2.194 111.010 108.800 0.028 0.000 2.574 104 G HA2 -0.349 3.754 3.960 0.239 0.000 0.282 104 G HA3 -0.349 3.754 3.960 0.239 0.000 0.282 104 G C 0.716 175.478 174.900 -0.230 0.000 1.257 104 G CA 0.410 45.530 45.100 0.033 0.000 0.956 104 G HN 0.232 nan 8.290 nan 0.000 0.560 105 M N 1.571 120.751 119.600 -0.700 0.000 2.618 105 M HA 0.059 4.682 4.480 0.239 0.000 0.240 105 M C 1.904 177.951 176.300 -0.422 0.000 1.123 105 M CA 0.284 55.011 55.300 -0.955 0.000 1.060 105 M CB -0.300 30.819 32.600 -2.468 0.000 1.535 105 M HN 0.462 nan 8.290 nan 0.000 0.507 106 N N 1.068 119.715 118.700 -0.087 0.000 2.519 106 N HA -0.075 4.808 4.740 0.239 0.000 0.186 106 N C 1.625 177.171 175.510 0.060 0.000 1.062 106 N CA 0.981 54.145 53.050 0.190 0.000 0.910 106 N CB 0.021 38.611 38.487 0.171 0.000 0.958 106 N HN 0.370 nan 8.380 nan 0.000 0.445 107 A N 0.403 123.142 122.820 -0.135 0.000 2.019 107 A HA -0.107 4.356 4.320 0.239 0.000 0.219 107 A C 0.722 178.074 177.584 -0.388 0.000 1.164 107 A CA 0.569 52.386 52.037 -0.367 0.000 0.644 107 A CB -0.215 18.329 19.000 -0.760 0.000 0.805 107 A HN 0.286 nan 8.150 nan 0.000 0.449 108 W N -0.177 121.103 121.300 -0.034 0.000 2.308 108 W HA 0.358 5.160 4.660 0.236 0.000 0.311 108 W C 1.063 177.658 176.519 0.126 0.000 1.088 108 W CA -0.740 56.624 57.345 0.033 0.000 1.309 108 W CB 1.130 30.579 29.460 -0.018 0.000 1.229 108 W HN 0.038 nan 8.180 nan 0.000 0.427 109 V N 4.850 124.905 119.914 0.234 0.000 2.407 109 V HA -0.292 3.972 4.120 0.239 0.000 0.248 109 V C 2.062 178.256 176.094 0.167 0.000 1.055 109 V CA 2.887 65.290 62.300 0.173 0.000 1.049 109 V CB -0.335 31.550 31.823 0.103 0.000 0.662 109 V HN 0.627 nan 8.190 nan 0.000 0.455 110 A N -1.253 121.684 122.820 0.196 0.000 1.969 110 A HA -0.255 4.208 4.320 0.239 0.000 0.218 110 A C 1.927 179.594 177.584 0.137 0.000 1.169 110 A CA 1.809 53.928 52.037 0.138 0.000 0.635 110 A CB -0.977 18.130 19.000 0.179 0.000 0.810 110 A HN 0.866 nan 8.150 nan 0.000 0.445 111 W N 0.576 121.909 121.300 0.055 0.000 2.381 111 W HA -0.133 4.679 4.660 0.254 0.000 0.301 111 W C 2.340 178.852 176.519 -0.012 0.000 1.205 111 W CA 1.792 59.134 57.345 -0.006 0.000 1.285 111 W CB -0.177 29.251 29.460 -0.054 0.000 1.133 111 W HN 0.273 nan 8.180 nan 0.000 0.521 112 R N 0.318 120.894 120.500 0.126 0.000 2.081 112 R HA -0.182 4.302 4.340 0.239 0.000 0.235 112 R C 1.749 177.915 176.300 -0.224 0.000 1.131 112 R CA 2.211 58.249 56.100 -0.103 0.000 0.960 112 R CB -0.675 29.710 30.300 0.140 0.000 0.856 112 R HN 0.363 nan 8.270 nan 0.000 0.436 113 N N -0.828 117.787 118.700 -0.140 0.000 2.333 113 N HA -0.029 4.854 4.740 0.239 0.000 0.178 113 N C 1.191 176.553 175.510 -0.246 0.000 1.018 113 N CA 0.656 53.608 53.050 -0.163 0.000 0.882 113 N CB 0.261 38.682 38.487 -0.110 0.000 0.984 113 N HN 0.160 nan 8.380 nan 0.000 0.434 114 R N -1.063 119.247 120.500 -0.318 0.000 2.419 114 R HA 0.307 4.791 4.340 0.239 0.000 0.235 114 R C 0.643 176.763 176.300 -0.301 0.000 0.899 114 R CA 0.131 55.975 56.100 -0.428 0.000 1.048 114 R CB 0.507 30.255 30.300 -0.921 0.000 1.182 114 R HN 0.242 nan 8.270 nan 0.000 0.544 115 c N 0.217 118.585 118.600 -0.386 0.000 2.937 115 c HA 0.195 4.909 4.570 0.239 0.000 0.426 115 c C 0.978 174.703 174.090 -0.608 0.000 1.321 115 c CA -0.568 55.525 56.329 -0.394 0.000 2.082 115 c CB 0.188 42.441 42.510 -0.428 0.000 2.834 115 c HN 0.238 nan 8.230 nan 0.000 0.593 116 K N 1.447 121.222 120.400 -1.042 0.000 2.472 116 K HA 0.321 4.785 4.320 0.239 0.000 0.280 116 K C 1.192 177.575 176.600 -0.361 0.000 1.028 116 K CA 1.246 56.985 56.287 -0.914 0.000 1.045 116 K CB -0.154 31.754 32.500 -0.986 0.000 0.902 116 K HN 0.614 nan 8.250 nan 0.000 0.478 117 G N 2.531 111.221 108.800 -0.184 0.000 2.162 117 G HA2 -0.308 3.795 3.960 0.239 0.000 0.260 117 G HA3 -0.308 3.795 3.960 0.239 0.000 0.260 117 G C 0.216 175.088 174.900 -0.046 0.000 0.976 117 G CA 0.794 45.847 45.100 -0.078 0.000 0.655 117 G HN 0.812 nan 8.290 nan 0.000 0.533 118 T N -2.548 111.982 114.554 -0.041 0.000 2.884 118 T HA 0.546 5.040 4.350 0.239 0.000 0.277 118 T C -0.044 174.693 174.700 0.061 0.000 0.976 118 T CA 0.194 62.302 62.100 0.013 0.000 0.956 118 T CB 1.921 70.815 68.868 0.043 0.000 1.113 118 T HN 0.063 nan 8.240 nan 0.000 0.554 119 D N 1.148 121.588 120.400 0.067 0.000 2.508 119 D HA 0.127 4.911 4.640 0.239 0.000 0.224 119 D C 1.550 177.929 176.300 0.132 0.000 1.171 119 D CA -0.551 53.492 54.000 0.071 0.000 1.006 119 D CB -0.265 40.552 40.800 0.028 0.000 1.073 119 D HN 0.501 nan 8.370 nan 0.000 0.513 120 V N 1.959 121.993 119.914 0.200 0.000 3.141 120 V HA -0.206 4.057 4.120 0.239 0.000 0.265 120 V C 2.031 178.315 176.094 0.316 0.000 1.126 120 V CA 1.518 64.032 62.300 0.357 0.000 1.141 120 V CB -1.022 30.996 31.823 0.325 0.000 0.743 120 V HN 0.486 nan 8.190 nan 0.000 0.492 121 Q N 2.287 122.192 119.800 0.174 0.000 2.291 121 Q HA 0.039 4.523 4.340 0.239 0.000 0.205 121 Q C 1.978 178.027 176.000 0.081 0.000 0.970 121 Q CA 2.047 57.928 55.803 0.131 0.000 0.876 121 Q CB -0.744 28.044 28.738 0.083 0.000 0.935 121 Q HN 0.582 nan 8.270 nan 0.000 0.455 122 A N 0.196 123.017 122.820 0.001 0.000 2.019 122 A HA -0.118 4.345 4.320 0.239 0.000 0.219 122 A C 1.402 178.846 177.584 -0.233 0.000 1.164 122 A CA 1.072 53.010 52.037 -0.165 0.000 0.644 122 A CB -1.077 17.739 19.000 -0.306 0.000 0.805 122 A HN 0.692 nan 8.150 nan 0.000 0.449 123 W N -0.158 121.187 121.300 0.075 0.000 2.699 123 W HA 0.097 4.901 4.660 0.239 0.000 0.249 123 W C 1.291 177.850 176.519 0.066 0.000 1.280 123 W CA 0.697 58.092 57.345 0.084 0.000 1.345 123 W CB -0.106 29.417 29.460 0.104 0.000 1.128 123 W HN 0.494 nan 8.180 nan 0.000 0.642 124 I N -0.902 119.789 120.570 0.202 0.000 3.927 124 I HA 0.288 4.602 4.170 0.239 0.000 0.332 124 I C 0.820 176.978 176.117 0.068 0.000 1.485 124 I CA -0.746 60.633 61.300 0.132 0.000 1.131 124 I CB -0.716 37.359 38.000 0.126 0.000 1.092 124 I HN -0.212 nan 8.210 nan 0.000 0.410 125 R N 1.067 121.588 120.500 0.035 0.000 2.537 125 R HA 0.570 5.054 4.340 0.239 0.000 0.280 125 R C 1.035 177.341 176.300 0.011 0.000 1.058 125 R CA 0.432 56.536 56.100 0.006 0.000 1.057 125 R CB 0.072 30.352 30.300 -0.033 0.000 0.973 125 R HN 0.385 nan 8.270 nan 0.000 0.438 126 G N 1.419 110.224 108.800 0.009 0.000 2.212 126 G HA2 -0.331 3.772 3.960 0.239 0.000 0.266 126 G HA3 -0.331 3.772 3.960 0.239 0.000 0.266 126 G C 0.047 174.955 174.900 0.015 0.000 0.978 126 G CA 0.223 45.329 45.100 0.009 0.000 0.632 126 G HN 0.754 nan 8.290 nan 0.000 0.537 127 c N 1.176 119.789 118.600 0.021 0.000 2.452 127 c HA 0.643 5.357 4.570 0.239 0.000 0.379 127 c C 0.988 175.089 174.090 0.018 0.000 1.275 127 c CA -0.730 55.612 56.329 0.021 0.000 2.056 127 c CB 0.578 43.105 42.510 0.028 0.000 2.506 127 c HN 0.485 nan 8.230 nan 0.000 0.560 128 R N 2.695 123.203 120.500 0.013 0.000 2.287 128 R HA 0.499 4.982 4.340 0.239 0.000 0.327 128 R C -0.538 175.768 176.300 0.010 0.000 1.109 128 R CA -0.387 55.719 56.100 0.011 0.000 1.013 128 R CB 0.114 30.419 30.300 0.007 0.000 1.126 128 R HN 0.446 nan 8.270 nan 0.000 0.503 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.483 4.340 0.239 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502