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 1jit_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 0.000 176.634 176.600 0.056 0.000 0.988 1 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 2 V N 5.407 125.330 119.914 0.015 0.000 2.348 2 V HA 0.394 4.507 4.120 -0.013 0.000 0.270 2 V C -0.114 176.009 176.094 0.049 0.000 1.037 2 V CA -0.461 61.904 62.300 0.109 0.000 0.872 2 V CB 0.168 32.047 31.823 0.093 0.000 1.002 2 V HN 0.536 nan 8.190 nan 0.000 0.464 3 F N 2.623 122.588 119.950 0.025 0.000 2.406 3 F HA 0.590 5.119 4.527 0.002 0.000 0.327 3 F C 1.247 176.959 175.800 -0.148 0.000 1.153 3 F CA 0.456 58.403 58.000 -0.089 0.000 1.218 3 F CB 0.844 39.729 39.000 -0.192 0.000 1.215 3 F HN 0.540 nan 8.300 nan 0.000 0.570 4 G N 1.251 110.052 108.800 0.002 0.000 2.477 4 G HA2 0.279 4.231 3.960 -0.013 0.000 0.304 4 G HA3 0.279 4.231 3.960 -0.013 0.000 0.304 4 G C 0.655 175.405 174.900 -0.250 0.000 1.175 4 G CA -0.609 44.457 45.100 -0.056 0.000 0.907 4 G HN 0.741 nan 8.290 nan 0.000 0.509 5 R N -0.151 120.219 120.500 -0.216 0.000 2.082 5 R HA -0.141 4.191 4.340 -0.013 0.000 0.234 5 R C 2.389 178.595 176.300 -0.156 0.000 1.136 5 R CA 2.329 58.268 56.100 -0.269 0.000 0.935 5 R CB -0.714 29.646 30.300 0.100 0.000 0.842 5 R HN 0.537 nan 8.270 nan 0.000 0.430 6 c N 0.578 119.152 118.600 -0.043 0.000 2.435 6 c HA -0.030 4.532 4.570 -0.013 0.000 0.279 6 c C 2.539 176.621 174.090 -0.013 0.000 1.321 6 c CA 0.781 57.103 56.329 -0.012 0.000 1.752 6 c CB -0.825 41.690 42.510 0.010 0.000 1.959 6 c HN 0.668 nan 8.230 nan 0.000 0.500 7 E N 0.643 120.842 120.200 -0.002 0.000 2.077 7 E HA -0.237 4.106 4.350 -0.013 0.000 0.193 7 E C 2.032 178.707 176.600 0.125 0.000 0.989 7 E CA 1.089 57.532 56.400 0.072 0.000 0.800 7 E CB -0.153 29.598 29.700 0.084 0.000 0.746 7 E HN 0.515 nan 8.360 nan 0.000 0.452 8 L N 0.727 121.955 121.223 0.008 0.000 2.072 8 L HA 0.024 4.356 4.340 -0.013 0.000 0.205 8 L C 2.272 179.027 176.870 -0.193 0.000 1.079 8 L CA 1.994 56.687 54.840 -0.244 0.000 0.752 8 L CB -0.712 41.027 42.059 -0.532 0.000 0.906 8 L HN 0.170 nan 8.230 nan 0.000 0.436 9 A N -0.289 122.461 122.820 -0.117 0.000 1.908 9 A HA -0.166 4.146 4.320 -0.013 0.000 0.218 9 A C 2.451 180.019 177.584 -0.027 0.000 1.181 9 A CA 2.013 54.022 52.037 -0.046 0.000 0.627 9 A CB -1.196 17.810 19.000 0.010 0.000 0.818 9 A HN 0.570 nan 8.150 nan 0.000 0.445 10 A N -0.308 122.506 122.820 -0.009 0.000 1.898 10 A HA 0.195 4.508 4.320 -0.013 0.000 0.216 10 A C 2.514 180.108 177.584 0.016 0.000 1.181 10 A CA 2.035 54.079 52.037 0.010 0.000 0.620 10 A CB -1.012 18.003 19.000 0.024 0.000 0.819 10 A HN 1.069 nan 8.150 nan 0.000 0.442 11 A N -0.460 122.369 122.820 0.016 0.000 1.902 11 A HA -0.127 4.185 4.320 -0.013 0.000 0.217 11 A C 2.270 179.869 177.584 0.025 0.000 1.181 11 A CA 1.846 53.911 52.037 0.046 0.000 0.623 11 A CB -0.547 18.454 19.000 0.001 0.000 0.818 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 M N -0.908 118.625 119.600 -0.112 0.000 2.132 12 M HA -0.137 4.336 4.480 -0.013 0.000 0.263 12 M C 2.294 178.536 176.300 -0.096 0.000 1.065 12 M CA 1.947 57.145 55.300 -0.170 0.000 1.122 12 M CB -0.320 32.146 32.600 -0.224 0.000 1.365 12 M HN 0.470 nan 8.290 nan 0.000 0.411 13 K N 0.717 121.090 120.400 -0.046 0.000 2.032 13 K HA -0.212 4.100 4.320 -0.013 0.000 0.209 13 K C 2.173 178.758 176.600 -0.025 0.000 1.048 13 K CA 1.480 57.753 56.287 -0.023 0.000 0.927 13 K CB -0.179 32.322 32.500 0.001 0.000 0.712 13 K HN 0.188 nan 8.250 nan 0.000 0.441 14 R N -0.175 120.319 120.500 -0.011 0.000 2.120 14 R HA -0.148 4.184 4.340 -0.013 0.000 0.234 14 R C 0.929 177.140 176.300 -0.148 0.000 1.123 14 R CA 1.701 57.764 56.100 -0.062 0.000 0.975 14 R CB -0.164 30.105 30.300 -0.052 0.000 0.866 14 R HN 0.375 nan 8.270 nan 0.000 0.446 15 H N -1.380 117.613 119.070 -0.129 0.000 2.524 15 H HA 0.221 4.769 4.556 -0.014 0.000 0.280 15 H C 0.809 176.019 175.328 -0.196 0.000 1.018 15 H CA 0.751 56.701 56.048 -0.163 0.000 1.165 15 H CB 0.830 30.468 29.762 -0.207 0.000 1.411 15 H HN 0.547 nan 8.280 nan 0.000 0.569 16 G N 0.373 109.127 108.800 -0.078 0.000 2.136 16 G HA2 -0.287 3.666 3.960 -0.013 0.000 0.242 16 G HA3 -0.287 3.666 3.960 -0.013 0.000 0.242 16 G C 0.972 175.798 174.900 -0.123 0.000 0.989 16 G CA 0.446 45.502 45.100 -0.075 0.000 0.682 16 G HN 0.454 nan 8.290 nan 0.000 0.522 17 L N -0.064 121.008 121.223 -0.253 0.000 2.341 17 L HA 0.149 4.481 4.340 -0.013 0.000 0.214 17 L C 1.379 178.193 176.870 -0.093 0.000 1.115 17 L CA 0.502 55.069 54.840 -0.454 0.000 0.820 17 L CB -0.041 41.429 42.059 -0.981 0.000 0.944 17 L HN 0.302 nan 8.230 nan 0.000 0.452 18 D N 1.035 121.447 120.400 0.020 0.000 2.412 18 D HA -0.072 4.560 4.640 -0.013 0.000 0.257 18 D C 0.594 177.010 176.300 0.194 0.000 1.217 18 D CA 0.491 54.579 54.000 0.147 0.000 0.897 18 D CB 0.184 41.040 40.800 0.094 0.000 1.132 18 D HN 0.065 nan 8.370 nan 0.000 0.493 19 N N 2.212 121.077 118.700 0.274 0.000 2.878 19 N HA -0.298 4.434 4.740 -0.013 0.000 0.247 19 N C -0.758 174.896 175.510 0.241 0.000 1.021 19 N CA 0.351 53.531 53.050 0.216 0.000 0.873 19 N CB -1.833 36.724 38.487 0.117 0.000 1.128 19 N HN 0.546 nan 8.380 nan 0.000 0.571 20 Y N 2.918 123.364 120.300 0.243 0.000 2.677 20 Y HA 0.034 4.577 4.550 -0.011 0.000 0.335 20 Y C 1.257 177.351 175.900 0.324 0.000 1.162 20 Y CA 0.539 58.765 58.100 0.210 0.000 1.483 20 Y CB 0.326 38.855 38.460 0.116 0.000 1.209 20 Y HN 0.036 nan 8.280 nan 0.000 0.528 21 R N 3.852 124.197 120.500 -0.259 0.000 3.770 21 R HA -0.200 4.132 4.340 -0.013 0.000 0.305 21 R C 0.995 177.260 176.300 -0.057 0.000 1.184 21 R CA 0.953 56.984 56.100 -0.115 0.000 0.823 21 R CB -2.162 28.183 30.300 0.074 0.000 1.285 21 R HN 1.434 nan 8.270 nan 0.000 0.499 22 G N -1.393 107.367 108.800 -0.066 0.000 2.179 22 G HA2 -0.371 3.582 3.960 -0.013 0.000 0.260 22 G HA3 -0.371 3.582 3.960 -0.013 0.000 0.260 22 G C -0.250 174.492 174.900 -0.262 0.000 0.977 22 G CA 0.478 45.472 45.100 -0.176 0.000 0.641 22 G HN 0.351 nan 8.290 nan 0.000 0.533 23 Y N 2.374 122.728 120.300 0.089 0.000 2.404 23 Y HA 0.532 5.074 4.550 -0.013 0.000 0.344 23 Y C 1.206 177.204 175.900 0.164 0.000 0.970 23 Y CA -0.334 57.785 58.100 0.032 0.000 1.180 23 Y CB 1.145 39.474 38.460 -0.219 0.000 1.138 23 Y HN 0.375 nan 8.280 nan 0.000 0.510 24 S N 2.453 118.284 115.700 0.219 0.000 2.576 24 S HA -0.017 4.445 4.470 -0.013 0.000 0.272 24 S C 1.212 175.993 174.600 0.302 0.000 1.352 24 S CA -0.739 57.596 58.200 0.226 0.000 1.021 24 S CB 0.771 64.067 63.200 0.158 0.000 0.887 24 S HN 0.765 nan 8.310 nan 0.000 0.542 25 L N 3.142 124.541 121.223 0.294 0.000 2.051 25 L HA 0.005 4.337 4.340 -0.013 0.000 0.214 25 L C 2.497 179.528 176.870 0.269 0.000 1.076 25 L CA 2.547 57.574 54.840 0.312 0.000 0.758 25 L CB -1.556 40.614 42.059 0.186 0.000 0.890 25 L HN 1.027 nan 8.230 nan 0.000 0.433 26 G N -0.896 108.042 108.800 0.230 0.000 2.469 26 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.220 26 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.220 26 G C 1.499 176.518 174.900 0.199 0.000 1.136 26 G CA 0.995 46.249 45.100 0.257 0.000 0.759 26 G HN 0.516 nan 8.290 nan 0.000 0.562 27 N N 0.176 118.965 118.700 0.148 0.000 2.120 27 N HA -0.116 4.616 4.740 -0.013 0.000 0.188 27 N C 2.014 177.417 175.510 -0.179 0.000 1.024 27 N CA 1.340 54.427 53.050 0.062 0.000 0.852 27 N CB -0.302 38.178 38.487 -0.013 0.000 1.003 27 N HN 0.604 nan 8.380 nan 0.000 0.424 28 W N 1.134 122.375 121.300 -0.097 0.000 2.388 28 W HA -0.014 4.638 4.660 -0.013 0.000 0.294 28 W C 2.327 178.704 176.519 -0.236 0.000 1.212 28 W CA 0.026 57.218 57.345 -0.255 0.000 1.271 28 W CB -0.671 28.643 29.460 -0.244 0.000 1.126 28 W HN -0.190 nan 8.180 nan 0.000 0.535 29 V N -0.513 119.435 119.914 0.056 0.000 2.453 29 V HA -0.302 3.810 4.120 -0.013 0.000 0.247 29 V C 2.154 178.070 176.094 -0.296 0.000 1.048 29 V CA 1.681 63.971 62.300 -0.015 0.000 1.049 29 V CB -1.051 30.823 31.823 0.085 0.000 0.672 29 V HN 0.418 nan 8.190 nan 0.000 0.457 30 c N 0.489 118.762 118.600 -0.545 0.000 2.425 30 c HA -0.080 4.483 4.570 -0.013 0.000 0.277 30 c C 3.061 176.835 174.090 -0.527 0.000 1.280 30 c CA 0.880 56.578 56.329 -1.051 0.000 1.744 30 c CB -1.153 40.962 42.510 -0.660 0.000 1.989 30 c HN 0.572 nan 8.230 nan 0.000 0.491 31 A N 0.272 122.951 122.820 -0.235 0.000 1.898 31 A HA 0.140 4.453 4.320 -0.013 0.000 0.216 31 A C 2.466 179.917 177.584 -0.221 0.000 1.181 31 A CA 2.099 54.041 52.037 -0.157 0.000 0.620 31 A CB -1.099 17.696 19.000 -0.341 0.000 0.819 31 A HN 0.816 nan 8.150 nan 0.000 0.442 32 A N -0.078 122.606 122.820 -0.228 0.000 1.930 32 A HA -0.113 4.200 4.320 -0.013 0.000 0.217 32 A C 2.051 179.440 177.584 -0.325 0.000 1.175 32 A CA 2.289 54.239 52.037 -0.146 0.000 0.627 32 A CB -0.399 18.616 19.000 0.026 0.000 0.815 32 A HN 0.463 nan 8.150 nan 0.000 0.443 33 K N -0.373 119.604 120.400 -0.704 0.000 2.009 33 K HA -0.128 4.184 4.320 -0.013 0.000 0.210 33 K C 1.273 177.346 176.600 -0.878 0.000 1.049 33 K CA 1.994 57.450 56.287 -1.385 0.000 0.929 33 K CB -0.677 30.749 32.500 -1.790 0.000 0.714 33 K HN 0.356 nan 8.250 nan 0.000 0.440 34 F N 1.113 120.837 119.950 -0.377 0.000 2.615 34 F HA 0.120 4.640 4.527 -0.011 0.000 0.297 34 F C 2.060 177.789 175.800 -0.118 0.000 1.124 34 F CA 0.553 58.431 58.000 -0.203 0.000 1.451 34 F CB -0.079 38.833 39.000 -0.147 0.000 1.103 34 F HN 0.103 nan 8.300 nan 0.000 0.569 35 E N -0.313 119.902 120.200 0.025 0.000 2.086 35 E HA -0.039 4.303 4.350 -0.013 0.000 0.190 35 E C 1.868 178.483 176.600 0.025 0.000 0.975 35 E CA 1.521 57.958 56.400 0.062 0.000 0.813 35 E CB -0.180 29.567 29.700 0.078 0.000 0.768 35 E HN 0.398 nan 8.360 nan 0.000 0.457 36 S N -0.837 114.840 115.700 -0.038 0.000 2.817 36 S HA 0.101 4.563 4.470 -0.013 0.000 0.262 36 S C 0.379 174.942 174.600 -0.061 0.000 1.051 36 S CA 0.190 58.379 58.200 -0.019 0.000 1.185 36 S CB 0.145 63.359 63.200 0.024 0.000 1.152 36 S HN 0.096 nan 8.310 nan 0.000 0.653 37 N N 1.193 119.768 118.700 -0.209 0.000 2.735 37 N HA -0.222 4.510 4.740 -0.013 0.000 0.248 37 N C -0.425 174.987 175.510 -0.163 0.000 1.083 37 N CA 0.871 53.732 53.050 -0.314 0.000 0.703 37 N CB -2.396 36.017 38.487 -0.123 0.000 1.005 37 N HN 0.551 nan 8.380 nan 0.000 0.550 38 F N -3.805 116.122 119.950 -0.038 0.000 3.034 38 F HA -0.273 4.247 4.527 -0.013 0.000 0.286 38 F C 0.746 176.602 175.800 0.092 0.000 0.804 38 F CA 0.834 58.842 58.000 0.014 0.000 1.161 38 F CB -2.118 36.916 39.000 0.057 0.000 1.317 38 F HN 0.471 nan 8.300 nan 0.000 0.453 39 N N 0.730 119.553 118.700 0.206 0.000 2.457 39 N HA 0.301 5.034 4.740 -0.013 0.000 0.250 39 N C 1.151 176.748 175.510 0.146 0.000 0.982 39 N CA 0.521 53.672 53.050 0.168 0.000 0.941 39 N CB 1.200 39.749 38.487 0.103 0.000 1.120 39 N HN 0.188 nan 8.380 nan 0.000 0.505 40 T N 0.706 115.366 114.554 0.177 0.000 2.929 40 T HA -0.127 4.215 4.350 -0.013 0.000 0.271 40 T C 0.919 175.687 174.700 0.114 0.000 1.085 40 T CA 1.206 63.393 62.100 0.145 0.000 1.125 40 T CB -0.087 68.888 68.868 0.177 0.000 0.874 40 T HN 0.583 nan 8.240 nan 0.000 0.494 41 Q N 0.797 120.656 119.800 0.099 0.000 2.320 41 Q HA 0.474 4.806 4.340 -0.013 0.000 0.201 41 Q C 0.692 176.731 176.000 0.066 0.000 0.910 41 Q CA -0.270 55.583 55.803 0.084 0.000 0.946 41 Q CB 0.230 29.009 28.738 0.068 0.000 1.062 41 Q HN 0.688 nan 8.270 nan 0.000 0.503 42 A N 1.801 124.658 122.820 0.062 0.000 2.477 42 A HA 0.308 4.621 4.320 -0.013 0.000 0.246 42 A C 0.405 177.985 177.584 -0.008 0.000 1.078 42 A CA 0.248 52.303 52.037 0.030 0.000 0.770 42 A CB 0.159 19.180 19.000 0.035 0.000 1.011 42 A HN 0.227 nan 8.150 nan 0.000 0.494 43 T N 0.083 114.601 114.554 -0.062 0.000 2.909 43 T HA 0.709 5.052 4.350 -0.013 0.000 0.299 43 T C -0.937 173.678 174.700 -0.142 0.000 1.073 43 T CA -0.987 61.001 62.100 -0.187 0.000 0.999 43 T CB 1.455 70.173 68.868 -0.249 0.000 1.098 43 T HN 0.592 nan 8.240 nan 0.000 0.477 44 N N 0.277 118.869 118.700 -0.180 0.000 2.503 44 N HA 0.390 5.122 4.740 -0.013 0.000 0.287 44 N C -1.245 174.202 175.510 -0.104 0.000 1.096 44 N CA -0.700 52.291 53.050 -0.099 0.000 0.936 44 N CB 2.300 40.761 38.487 -0.043 0.000 1.570 44 N HN 0.585 nan 8.380 nan 0.000 0.504 45 R N 1.514 121.970 120.500 -0.073 0.000 2.410 45 R HA 0.387 4.720 4.340 -0.013 0.000 0.288 45 R C -0.640 175.649 176.300 -0.018 0.000 1.051 45 R CA -0.263 55.808 56.100 -0.048 0.000 1.021 45 R CB 0.513 30.793 30.300 -0.034 0.000 1.032 45 R HN 0.643 nan 8.270 nan 0.000 0.481 46 N N -0.726 117.972 118.700 -0.003 0.000 2.485 46 N HA 0.114 4.846 4.740 -0.013 0.000 0.280 46 N C 0.911 176.425 175.510 0.007 0.000 1.205 46 N CA -0.474 52.582 53.050 0.010 0.000 0.959 46 N CB 1.423 39.925 38.487 0.026 0.000 1.206 46 N HN 0.588 nan 8.380 nan 0.000 0.545 47 T N -2.746 111.814 114.554 0.010 0.000 2.881 47 T HA -0.199 4.143 4.350 -0.013 0.000 0.270 47 T C 1.087 175.789 174.700 0.003 0.000 1.068 47 T CA 1.308 63.412 62.100 0.006 0.000 1.131 47 T CB -0.360 68.513 68.868 0.008 0.000 0.871 47 T HN 0.692 nan 8.240 nan 0.000 0.479 48 D N 1.168 121.571 120.400 0.005 0.000 2.352 48 D HA 0.180 4.812 4.640 -0.013 0.000 0.232 48 D C 1.670 177.961 176.300 -0.015 0.000 1.055 48 D CA 0.689 54.686 54.000 -0.005 0.000 0.891 48 D CB -0.760 40.038 40.800 -0.004 0.000 0.897 48 D HN 0.651 nan 8.370 nan 0.000 0.529 49 G N 0.159 108.954 108.800 -0.007 0.000 2.217 49 G HA2 -0.296 3.657 3.960 -0.013 0.000 0.246 49 G HA3 -0.296 3.657 3.960 -0.013 0.000 0.246 49 G C 0.449 175.350 174.900 0.001 0.000 0.990 49 G CA 0.473 45.569 45.100 -0.007 0.000 0.627 49 G HN 0.826 nan 8.290 nan 0.000 0.522 50 S N -0.368 115.334 115.700 0.004 0.000 2.645 50 S HA 0.758 5.220 4.470 -0.013 0.000 0.266 50 S C -0.045 174.585 174.600 0.050 0.000 1.258 50 S CA 0.663 58.881 58.200 0.030 0.000 0.990 50 S CB 2.107 65.320 63.200 0.022 0.000 0.967 50 S HN 0.705 nan 8.310 nan 0.000 0.556 51 T N 1.399 116.017 114.554 0.106 0.000 2.893 51 T HA 0.466 4.808 4.350 -0.013 0.000 0.293 51 T C -1.617 173.095 174.700 0.020 0.000 1.027 51 T CA -0.719 61.378 62.100 -0.005 0.000 0.988 51 T CB 1.428 70.229 68.868 -0.112 0.000 1.043 51 T HN 0.630 nan 8.240 nan 0.000 0.461 52 D N 1.586 121.914 120.400 -0.120 0.000 2.177 52 D HA 0.440 5.072 4.640 -0.013 0.000 0.247 52 D C -0.906 175.290 176.300 -0.174 0.000 1.063 52 D CA 0.007 54.016 54.000 0.014 0.000 0.867 52 D CB 1.036 41.866 40.800 0.050 0.000 1.168 52 D HN 0.390 nan 8.370 nan 0.000 0.445 53 Y N 0.170 120.530 120.300 0.098 0.000 2.462 53 Y HA 0.526 5.068 4.550 -0.014 0.000 0.346 53 Y C 1.101 177.051 175.900 0.082 0.000 0.976 53 Y CA -0.553 57.596 58.100 0.082 0.000 1.044 53 Y CB 2.096 40.602 38.460 0.075 0.000 1.230 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 1.745 110.669 108.800 0.205 0.000 2.741 54 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.222 54 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.222 54 G C 0.674 175.634 174.900 0.100 0.000 1.364 54 G CA -0.113 45.072 45.100 0.142 0.000 0.866 54 G HN 0.920 nan 8.290 nan 0.000 0.555 55 I N -0.385 120.224 120.570 0.065 0.000 2.335 55 I HA -0.054 4.109 4.170 -0.013 0.000 0.251 55 I C 1.955 178.081 176.117 0.015 0.000 1.129 55 I CA 1.698 63.017 61.300 0.030 0.000 1.402 55 I CB -0.136 37.840 38.000 -0.041 0.000 1.069 55 I HN 0.385 nan 8.210 nan 0.000 0.424 56 L N 0.593 121.844 121.223 0.047 0.000 2.857 56 L HA 0.177 4.510 4.340 -0.013 0.000 0.249 56 L C 0.039 177.101 176.870 0.319 0.000 1.172 56 L CA -0.180 54.714 54.840 0.090 0.000 0.980 56 L CB 0.175 42.257 42.059 0.037 0.000 1.299 56 L HN 0.209 nan 8.230 nan 0.000 0.535 57 Q N 1.269 121.204 119.800 0.224 0.000 2.437 57 Q HA -0.190 4.143 4.340 -0.013 0.000 0.354 57 Q C -0.160 176.000 176.000 0.267 0.000 1.402 57 Q CA 1.012 56.951 55.803 0.226 0.000 1.020 57 Q CB -1.555 27.300 28.738 0.195 0.000 1.220 57 Q HN 0.511 nan 8.270 nan 0.000 0.368 58 I N 1.201 121.934 120.570 0.272 0.000 2.471 58 I HA 0.051 4.213 4.170 -0.013 0.000 0.286 58 I C 1.323 177.637 176.117 0.330 0.000 1.079 58 I CA -0.031 61.410 61.300 0.234 0.000 1.398 58 I CB 0.539 38.647 38.000 0.180 0.000 1.403 58 I HN 0.197 nan 8.210 nan 0.000 0.530 59 N N 3.981 122.901 118.700 0.368 0.000 2.520 59 N HA -0.015 4.718 4.740 -0.013 0.000 0.273 59 N C 1.026 176.766 175.510 0.384 0.000 1.155 59 N CA -0.003 53.279 53.050 0.386 0.000 0.967 59 N CB 1.213 39.920 38.487 0.366 0.000 1.092 59 N HN 0.711 nan 8.380 nan 0.000 0.457 60 S N 3.180 119.051 115.700 0.285 0.000 2.489 60 S HA -0.088 4.375 4.470 -0.013 0.000 0.228 60 S C 1.730 176.327 174.600 -0.006 0.000 0.995 60 S CA 0.206 58.500 58.200 0.157 0.000 0.934 60 S CB 0.060 63.378 63.200 0.197 0.000 0.771 60 S HN 0.657 nan 8.310 nan 0.000 0.522 61 R N 0.587 121.044 120.500 -0.071 0.000 2.096 61 R HA -0.000 4.332 4.340 -0.013 0.000 0.235 61 R C 0.998 176.881 176.300 -0.695 0.000 1.127 61 R CA 1.865 57.718 56.100 -0.412 0.000 0.968 61 R CB -0.469 29.535 30.300 -0.493 0.000 0.861 61 R HN 0.667 nan 8.270 nan 0.000 0.440 62 W N -3.479 117.635 121.300 -0.310 0.000 3.097 62 W HA 0.279 4.930 4.660 -0.013 0.000 0.245 62 W C 1.212 177.301 176.519 -0.716 0.000 1.120 62 W CA -0.632 56.314 57.345 -0.664 0.000 1.468 62 W CB -0.384 28.376 29.460 -1.167 0.000 0.851 62 W HN -0.019 nan 8.180 nan 0.000 0.692 63 W N 0.528 121.947 121.300 0.199 0.000 2.872 63 W HA 0.291 4.944 4.660 -0.012 0.000 0.266 63 W C 0.820 177.365 176.519 0.044 0.000 1.276 63 W CA 0.116 57.526 57.345 0.109 0.000 1.471 63 W CB -0.294 29.222 29.460 0.093 0.000 1.071 63 W HN -0.273 nan 8.180 nan 0.000 0.619 64 c N -0.868 117.837 118.600 0.176 0.000 3.241 64 c HA 0.660 5.222 4.570 -0.013 0.000 0.312 64 c C -0.715 173.358 174.090 -0.028 0.000 1.350 64 c CA -1.415 54.944 56.329 0.051 0.000 1.415 64 c CB 1.038 43.545 42.510 -0.005 0.000 1.770 64 c HN 0.152 nan 8.230 nan 0.000 0.466 65 N N 0.787 119.450 118.700 -0.063 0.000 2.425 65 N HA 0.515 5.247 4.740 -0.013 0.000 0.268 65 N C -0.057 175.387 175.510 -0.110 0.000 0.991 65 N CA -0.090 52.917 53.050 -0.072 0.000 0.931 65 N CB 1.059 39.515 38.487 -0.051 0.000 1.130 65 N HN 0.852 nan 8.380 nan 0.000 0.493 66 D N 2.133 122.480 120.400 -0.089 0.000 2.513 66 D HA 0.195 4.827 4.640 -0.013 0.000 0.222 66 D C 1.052 177.342 176.300 -0.017 0.000 1.210 66 D CA 0.040 53.994 54.000 -0.076 0.000 0.825 66 D CB -0.384 40.394 40.800 -0.036 0.000 1.037 66 D HN 0.694 nan 8.370 nan 0.000 0.506 67 G N 2.180 110.965 108.800 -0.026 0.000 2.175 67 G HA2 -0.399 3.553 3.960 -0.013 0.000 0.265 67 G HA3 -0.399 3.553 3.960 -0.013 0.000 0.265 67 G C 0.884 175.779 174.900 -0.008 0.000 0.979 67 G CA 0.712 45.802 45.100 -0.017 0.000 0.663 67 G HN 0.673 nan 8.290 nan 0.000 0.533 68 R N -1.260 119.241 120.500 0.002 0.000 2.569 68 R HA 0.363 4.696 4.340 -0.013 0.000 0.422 68 R C -0.306 175.991 176.300 -0.005 0.000 0.980 68 R CA 0.291 56.394 56.100 0.004 0.000 1.164 68 R CB 0.032 30.347 30.300 0.024 0.000 1.520 68 R HN 0.147 nan 8.270 nan 0.000 0.567 69 T N 3.019 117.560 114.554 -0.023 0.000 3.253 69 T HA 0.330 4.672 4.350 -0.013 0.000 0.391 69 T C -2.620 172.031 174.700 -0.081 0.000 1.527 69 T CA -1.488 60.583 62.100 -0.048 0.000 1.268 69 T CB 1.390 70.227 68.868 -0.053 0.000 1.126 69 T HN 0.029 nan 8.240 nan 0.000 0.620 70 P HA 0.148 nan 4.420 nan 0.000 0.261 70 P C 1.068 178.299 177.300 -0.114 0.000 1.173 70 P CA 1.007 64.060 63.100 -0.078 0.000 0.760 70 P CB 0.215 31.879 31.700 -0.060 0.000 0.783 71 G N 1.959 110.690 108.800 -0.114 0.000 2.249 71 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.273 71 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.273 71 G C 0.268 175.033 174.900 -0.225 0.000 1.036 71 G CA 0.288 45.301 45.100 -0.145 0.000 0.824 71 G HN 0.779 nan 8.290 nan 0.000 0.504 72 S N -1.024 114.544 115.700 -0.219 0.000 2.690 72 S HA 0.889 5.351 4.470 -0.013 0.000 0.291 72 S C 0.377 174.829 174.600 -0.247 0.000 1.138 72 S CA -0.989 57.026 58.200 -0.308 0.000 1.013 72 S CB 2.244 65.296 63.200 -0.247 0.000 1.053 72 S HN 0.457 nan 8.310 nan 0.000 0.539 73 R N 0.690 121.018 120.500 -0.285 0.000 2.782 73 R HA 0.467 4.799 4.340 -0.013 0.000 0.258 73 R C -0.751 175.482 176.300 -0.113 0.000 1.055 73 R CA -0.727 55.275 56.100 -0.163 0.000 1.065 73 R CB 0.413 30.643 30.300 -0.117 0.000 1.172 73 R HN 0.799 nan 8.270 nan 0.000 0.510 74 N N 1.408 120.075 118.700 -0.055 0.000 2.703 74 N HA 0.144 4.876 4.740 -0.013 0.000 0.283 74 N C 0.509 176.041 175.510 0.037 0.000 1.851 74 N CA -0.039 53.008 53.050 -0.005 0.000 0.826 74 N CB 0.101 38.582 38.487 -0.010 0.000 1.239 74 N HN 0.545 nan 8.380 nan 0.000 0.495 75 L N -0.775 120.473 121.223 0.040 0.000 2.187 75 L HA -0.131 4.201 4.340 -0.013 0.000 0.213 75 L C 1.379 178.373 176.870 0.208 0.000 1.100 75 L CA 0.946 55.849 54.840 0.104 0.000 0.765 75 L CB -0.193 41.885 42.059 0.032 0.000 0.904 75 L HN 0.456 nan 8.230 nan 0.000 0.437 76 c N -0.322 118.427 118.600 0.249 0.000 2.696 76 c HA 0.118 4.681 4.570 -0.013 0.000 0.264 76 c C 1.061 175.214 174.090 0.105 0.000 1.288 76 c CA -0.568 55.879 56.329 0.196 0.000 1.717 76 c CB -1.277 41.361 42.510 0.213 0.000 1.893 76 c HN 0.600 nan 8.230 nan 0.000 0.577 77 N N 1.547 120.296 118.700 0.082 0.000 2.738 77 N HA -0.184 4.548 4.740 -0.013 0.000 0.249 77 N C -0.602 174.925 175.510 0.029 0.000 1.047 77 N CA 1.467 54.543 53.050 0.044 0.000 0.707 77 N CB -1.351 37.160 38.487 0.040 0.000 0.937 77 N HN 0.755 nan 8.380 nan 0.000 0.545 78 I N -4.776 115.809 120.570 0.025 0.000 2.913 78 I HA 0.630 4.793 4.170 -0.013 0.000 0.302 78 I C -3.038 173.065 176.117 -0.023 0.000 1.246 78 I CA -2.411 58.891 61.300 0.004 0.000 1.010 78 I CB 2.690 40.695 38.000 0.009 0.000 1.259 78 I HN -0.326 nan 8.210 nan 0.000 0.434 79 P HA 0.259 nan 4.420 nan 0.000 0.275 79 P C 0.298 177.518 177.300 -0.132 0.000 1.227 79 P CA -0.380 62.674 63.100 -0.077 0.000 0.781 79 P CB 0.958 32.624 31.700 -0.057 0.000 0.906 80 c N 1.118 119.563 118.600 -0.257 0.000 2.411 80 c HA -0.156 4.406 4.570 -0.013 0.000 0.279 80 c C 2.717 176.590 174.090 -0.361 0.000 1.288 80 c CA 1.882 57.917 56.329 -0.490 0.000 1.764 80 c CB -1.808 39.983 42.510 -1.198 0.000 1.974 80 c HN 0.696 nan 8.230 nan 0.000 0.498 81 S N 1.862 117.433 115.700 -0.215 0.000 2.419 81 S HA -0.126 4.336 4.470 -0.013 0.000 0.235 81 S C 1.860 176.452 174.600 -0.013 0.000 1.019 81 S CA 1.376 59.545 58.200 -0.053 0.000 0.982 81 S CB -0.489 62.701 63.200 -0.018 0.000 0.789 81 S HN 0.659 nan 8.310 nan 0.000 0.490 82 A N 1.417 124.216 122.820 -0.035 0.000 2.121 82 A HA 0.269 4.581 4.320 -0.013 0.000 0.218 82 A C 2.068 179.656 177.584 0.007 0.000 1.154 82 A CA 0.878 52.910 52.037 -0.009 0.000 0.679 82 A CB -0.664 18.327 19.000 -0.016 0.000 0.795 82 A HN 0.598 nan 8.150 nan 0.000 0.458 83 L N -0.901 120.330 121.223 0.013 0.000 2.599 83 L HA 0.117 4.449 4.340 -0.013 0.000 0.230 83 L C 1.272 178.195 176.870 0.088 0.000 1.141 83 L CA 0.163 55.032 54.840 0.050 0.000 0.877 83 L CB -0.088 42.019 42.059 0.081 0.000 1.009 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -1.656 119.623 121.223 0.093 0.000 2.640 84 L HA 0.163 4.495 4.340 -0.013 0.000 0.230 84 L C 1.304 178.224 176.870 0.083 0.000 1.123 84 L CA -0.172 54.733 54.840 0.108 0.000 0.900 84 L CB 0.269 42.408 42.059 0.133 0.000 1.146 84 L HN 0.078 nan 8.230 nan 0.000 0.484 85 S N 0.115 115.853 115.700 0.063 0.000 2.576 85 S HA -0.019 4.444 4.470 -0.013 0.000 0.272 85 S C 1.527 176.175 174.600 0.081 0.000 1.352 85 S CA 0.173 58.407 58.200 0.057 0.000 1.021 85 S CB 1.026 64.249 63.200 0.038 0.000 0.887 85 S HN 0.392 nan 8.310 nan 0.000 0.542 86 S N 1.399 117.145 115.700 0.076 0.000 2.515 86 S HA -0.002 4.460 4.470 -0.013 0.000 0.231 86 S C 0.317 175.008 174.600 0.152 0.000 0.987 86 S CA 0.267 58.531 58.200 0.106 0.000 0.936 86 S CB -0.293 62.923 63.200 0.028 0.000 0.766 86 S HN 0.777 nan 8.310 nan 0.000 0.528 87 D N 2.009 122.465 120.400 0.093 0.000 2.317 87 D HA 0.214 4.847 4.640 -0.013 0.000 0.234 87 D C 1.015 177.321 176.300 0.010 0.000 1.112 87 D CA -0.818 53.227 54.000 0.074 0.000 0.840 87 D CB 0.792 41.623 40.800 0.052 0.000 1.078 87 D HN 0.410 nan 8.370 nan 0.000 0.486 88 I N 0.918 121.446 120.570 -0.071 0.000 3.444 88 I HA -0.027 4.136 4.170 -0.013 0.000 0.287 88 I C 1.188 177.111 176.117 -0.325 0.000 1.302 88 I CA -0.100 61.066 61.300 -0.222 0.000 1.368 88 I CB -0.275 37.495 38.000 -0.384 0.000 1.048 88 I HN 0.103 nan 8.210 nan 0.000 0.487 89 T N 2.115 116.507 114.554 -0.269 0.000 2.624 89 T HA -0.282 4.061 4.350 -0.013 0.000 0.268 89 T C 2.172 176.799 174.700 -0.123 0.000 1.041 89 T CA 2.339 64.333 62.100 -0.177 0.000 1.159 89 T CB -0.393 68.508 68.868 0.055 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.434 90 A N 1.156 123.931 122.820 -0.075 0.000 1.908 90 A HA -0.131 4.181 4.320 -0.013 0.000 0.218 90 A C 2.647 180.188 177.584 -0.072 0.000 1.181 90 A CA 2.187 54.193 52.037 -0.051 0.000 0.627 90 A CB -0.960 18.026 19.000 -0.023 0.000 0.818 90 A HN 0.456 nan 8.150 nan 0.000 0.445 91 S N -0.599 115.044 115.700 -0.095 0.000 2.368 91 S HA -0.125 4.337 4.470 -0.013 0.000 0.225 91 S C 1.918 176.421 174.600 -0.160 0.000 1.030 91 S CA 1.406 59.550 58.200 -0.094 0.000 0.999 91 S CB -0.474 62.667 63.200 -0.099 0.000 0.844 91 S HN 0.348 nan 8.310 nan 0.000 0.459 92 V N 2.757 122.519 119.914 -0.255 0.000 2.295 92 V HA -0.232 3.881 4.120 -0.013 0.000 0.246 92 V C 1.917 177.834 176.094 -0.296 0.000 1.049 92 V CA 1.791 63.883 62.300 -0.347 0.000 1.024 92 V CB -0.937 30.635 31.823 -0.419 0.000 0.648 92 V HN 0.523 nan 8.190 nan 0.000 0.447 93 N N -0.970 117.613 118.700 -0.195 0.000 2.166 93 N HA -0.228 4.505 4.740 -0.013 0.000 0.186 93 N C 1.894 177.329 175.510 -0.124 0.000 1.019 93 N CA 1.533 54.493 53.050 -0.150 0.000 0.856 93 N CB -0.270 38.172 38.487 -0.076 0.000 0.993 93 N HN 0.522 nan 8.380 nan 0.000 0.426 94 c N 0.821 119.363 118.600 -0.095 0.000 2.457 94 c HA 0.152 4.715 4.570 -0.013 0.000 0.278 94 c C 2.884 176.891 174.090 -0.138 0.000 1.309 94 c CA 0.701 56.987 56.329 -0.070 0.000 1.735 94 c CB -1.098 41.401 42.510 -0.019 0.000 1.992 94 c HN 0.457 nan 8.230 nan 0.000 0.493 95 A N 0.382 123.138 122.820 -0.107 0.000 1.933 95 A HA -0.175 4.137 4.320 -0.013 0.000 0.218 95 A C 2.197 179.775 177.584 -0.010 0.000 1.175 95 A CA 1.748 53.803 52.037 0.029 0.000 0.628 95 A CB -0.564 18.417 19.000 -0.032 0.000 0.814 95 A HN 0.751 nan 8.150 nan 0.000 0.444 96 K N -0.114 120.161 120.400 -0.207 0.000 2.097 96 K HA -0.139 4.173 4.320 -0.013 0.000 0.206 96 K C 1.986 178.620 176.600 0.056 0.000 1.049 96 K CA 1.616 57.776 56.287 -0.211 0.000 0.933 96 K CB -0.135 32.039 32.500 -0.544 0.000 0.717 96 K HN 0.479 nan 8.250 nan 0.000 0.442 97 K N 0.585 120.971 120.400 -0.024 0.000 2.062 97 K HA -0.039 4.273 4.320 -0.013 0.000 0.205 97 K C 2.114 178.668 176.600 -0.077 0.000 1.051 97 K CA 1.040 57.340 56.287 0.022 0.000 0.941 97 K CB -0.097 32.439 32.500 0.060 0.000 0.719 97 K HN 0.083 nan 8.250 nan 0.000 0.440 98 I N 0.752 121.100 120.570 -0.369 0.000 2.179 98 I HA -0.253 3.909 4.170 -0.013 0.000 0.242 98 I C 2.350 178.334 176.117 -0.223 0.000 1.088 98 I CA 0.985 61.880 61.300 -0.675 0.000 1.357 98 I CB -0.272 37.099 38.000 -1.047 0.000 1.051 98 I HN -0.026 nan 8.210 nan 0.000 0.409 99 V N -0.087 119.853 119.914 0.044 0.000 2.913 99 V HA -0.184 3.928 4.120 -0.013 0.000 0.260 99 V C 2.105 178.292 176.094 0.155 0.000 1.098 99 V CA 2.006 64.405 62.300 0.164 0.000 1.121 99 V CB -0.105 31.966 31.823 0.413 0.000 0.714 99 V HN 0.376 nan 8.190 nan 0.000 0.487 100 S N -0.625 115.166 115.700 0.152 0.000 2.548 100 S HA -0.037 4.425 4.470 -0.013 0.000 0.215 100 S C 1.446 176.099 174.600 0.087 0.000 0.976 100 S CA 0.675 58.953 58.200 0.130 0.000 0.908 100 S CB -0.031 63.261 63.200 0.154 0.000 0.781 100 S HN 0.760 nan 8.310 nan 0.000 0.519 101 D N 1.323 121.768 120.400 0.075 0.000 2.149 101 D HA -0.043 4.589 4.640 -0.013 0.000 0.198 101 D C 1.541 177.865 176.300 0.040 0.000 0.990 101 D CA 1.825 55.874 54.000 0.081 0.000 0.839 101 D CB -0.096 40.779 40.800 0.125 0.000 0.948 101 D HN 0.467 nan 8.370 nan 0.000 0.460 102 G N -1.232 107.586 108.800 0.029 0.000 3.768 102 G HA2 -0.188 3.765 3.960 -0.013 0.000 0.214 102 G HA3 -0.188 3.765 3.960 -0.013 0.000 0.214 102 G C 0.857 175.771 174.900 0.023 0.000 1.058 102 G CA 0.043 45.156 45.100 0.020 0.000 0.890 102 G HN 0.169 nan 8.290 nan 0.000 0.393 103 N N 1.581 120.284 118.700 0.005 0.000 2.322 103 N HA 0.442 5.174 4.740 -0.013 0.000 0.194 103 N C 1.399 176.925 175.510 0.027 0.000 1.126 103 N CA 1.513 54.573 53.050 0.017 0.000 0.845 103 N CB 0.649 39.133 38.487 -0.005 0.000 0.976 103 N HN 1.080 nan 8.380 nan 0.000 0.475 104 G N 1.280 110.096 108.800 0.028 0.000 2.582 104 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.288 104 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.288 104 G C 0.818 175.596 174.900 -0.204 0.000 1.247 104 G CA 0.335 45.444 45.100 0.015 0.000 0.972 104 G HN 0.235 nan 8.290 nan 0.000 0.557 105 M N 1.520 120.743 119.600 -0.628 0.000 2.659 105 M HA 0.026 4.498 4.480 -0.013 0.000 0.243 105 M C 2.025 178.162 176.300 -0.271 0.000 1.111 105 M CA 0.532 55.327 55.300 -0.842 0.000 1.070 105 M CB -0.375 30.787 32.600 -2.396 0.000 1.525 105 M HN 0.472 nan 8.290 nan 0.000 0.517 106 N N 1.035 119.733 118.700 -0.003 0.000 2.443 106 N HA -0.079 4.653 4.740 -0.013 0.000 0.184 106 N C 1.615 177.190 175.510 0.109 0.000 1.037 106 N CA 1.044 54.249 53.050 0.259 0.000 0.896 106 N CB -0.015 38.600 38.487 0.213 0.000 0.959 106 N HN 0.354 nan 8.380 nan 0.000 0.442 107 A N 0.267 123.042 122.820 -0.076 0.000 2.019 107 A HA -0.114 4.198 4.320 -0.013 0.000 0.219 107 A C 0.681 178.070 177.584 -0.325 0.000 1.164 107 A CA 0.587 52.451 52.037 -0.289 0.000 0.644 107 A CB -0.216 18.413 19.000 -0.617 0.000 0.805 107 A HN 0.288 nan 8.150 nan 0.000 0.449 108 W N 0.383 121.678 121.300 -0.009 0.000 2.311 108 W HA 0.362 5.015 4.660 -0.012 0.000 0.317 108 W C 1.189 177.781 176.519 0.122 0.000 1.065 108 W CA -0.314 57.056 57.345 0.041 0.000 1.364 108 W CB 1.150 30.611 29.460 0.002 0.000 1.233 108 W HN 0.127 nan 8.180 nan 0.000 0.409 109 V N 3.344 123.394 119.914 0.226 0.000 2.759 109 V HA -0.194 3.919 4.120 -0.013 0.000 0.256 109 V C 1.682 177.869 176.094 0.156 0.000 1.080 109 V CA 2.574 64.975 62.300 0.167 0.000 1.101 109 V CB -0.242 31.638 31.823 0.094 0.000 0.698 109 V HN 0.490 nan 8.190 nan 0.000 0.477 110 A N -0.753 122.188 122.820 0.200 0.000 1.970 110 A HA -0.084 4.228 4.320 -0.013 0.000 0.216 110 A C 1.867 179.530 177.584 0.132 0.000 1.170 110 A CA 1.264 53.379 52.037 0.130 0.000 0.645 110 A CB -0.898 18.201 19.000 0.166 0.000 0.816 110 A HN 0.890 nan 8.150 nan 0.000 0.447 111 W N 0.682 122.017 121.300 0.059 0.000 2.407 111 W HA -0.086 4.566 4.660 -0.014 0.000 0.305 111 W C 2.316 178.839 176.519 0.007 0.000 1.196 111 W CA 1.690 59.037 57.345 0.004 0.000 1.311 111 W CB -0.171 29.262 29.460 -0.045 0.000 1.135 111 W HN 0.241 nan 8.180 nan 0.000 0.514 112 R N 0.288 120.863 120.500 0.124 0.000 2.081 112 R HA -0.179 4.153 4.340 -0.013 0.000 0.235 112 R C 1.553 177.730 176.300 -0.205 0.000 1.131 112 R CA 1.862 57.909 56.100 -0.089 0.000 0.960 112 R CB -0.595 29.790 30.300 0.142 0.000 0.856 112 R HN 0.213 nan 8.270 nan 0.000 0.436 113 N N -0.044 118.582 118.700 -0.124 0.000 2.405 113 N HA -0.013 4.720 4.740 -0.013 0.000 0.175 113 N C 0.905 176.291 175.510 -0.208 0.000 1.051 113 N CA 0.753 53.717 53.050 -0.143 0.000 0.899 113 N CB 0.325 38.756 38.487 -0.094 0.000 1.000 113 N HN 0.296 nan 8.380 nan 0.000 0.451 114 R N -1.496 118.853 120.500 -0.252 0.000 2.521 114 R HA 0.338 4.670 4.340 -0.013 0.000 0.289 114 R C 0.840 177.024 176.300 -0.193 0.000 0.936 114 R CA 0.011 55.923 56.100 -0.314 0.000 1.089 114 R CB 0.501 30.422 30.300 -0.632 0.000 1.348 114 R HN 0.104 nan 8.270 nan 0.000 0.536 115 c N 0.438 118.863 118.600 -0.292 0.000 2.426 115 c HA 0.187 4.750 4.570 -0.013 0.000 0.436 115 c C 0.981 174.765 174.090 -0.509 0.000 1.380 115 c CA -0.444 55.713 56.329 -0.287 0.000 2.446 115 c CB 0.130 42.458 42.510 -0.302 0.000 2.794 115 c HN 0.264 nan 8.230 nan 0.000 0.559 116 K N 1.313 121.089 120.400 -1.041 0.000 2.491 116 K HA 0.281 4.593 4.320 -0.013 0.000 0.279 116 K C 1.162 177.535 176.600 -0.378 0.000 1.026 116 K CA 1.319 57.042 56.287 -0.940 0.000 1.070 116 K CB -0.217 31.596 32.500 -1.145 0.000 0.887 116 K HN 0.690 nan 8.250 nan 0.000 0.481 117 G N 2.466 111.148 108.800 -0.196 0.000 2.184 117 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.264 117 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.264 117 G C 0.196 175.066 174.900 -0.051 0.000 0.975 117 G CA 0.749 45.794 45.100 -0.091 0.000 0.642 117 G HN 0.850 nan 8.290 nan 0.000 0.536 118 T N -2.456 112.073 114.554 -0.041 0.000 2.923 118 T HA 0.550 4.892 4.350 -0.013 0.000 0.281 118 T C -0.084 174.652 174.700 0.061 0.000 0.995 118 T CA 0.217 62.327 62.100 0.016 0.000 0.985 118 T CB 1.998 70.897 68.868 0.051 0.000 1.114 118 T HN 0.091 nan 8.240 nan 0.000 0.548 119 D N 0.980 121.420 120.400 0.067 0.000 2.551 119 D HA 0.167 4.799 4.640 -0.013 0.000 0.223 119 D C 1.576 177.956 176.300 0.135 0.000 1.144 119 D CA -0.343 53.700 54.000 0.072 0.000 1.025 119 D CB -0.350 40.466 40.800 0.027 0.000 1.085 119 D HN 0.518 nan 8.370 nan 0.000 0.506 120 V N 1.248 121.289 119.914 0.212 0.000 2.867 120 V HA -0.170 3.942 4.120 -0.013 0.000 0.260 120 V C 2.002 178.294 176.094 0.329 0.000 1.099 120 V CA 1.030 63.559 62.300 0.382 0.000 1.122 120 V CB -0.462 31.556 31.823 0.324 0.000 0.708 120 V HN 0.445 nan 8.190 nan 0.000 0.490 121 Q N 1.260 121.168 119.800 0.181 0.000 2.291 121 Q HA -0.143 4.189 4.340 -0.013 0.000 0.206 121 Q C 2.181 178.236 176.000 0.092 0.000 0.976 121 Q CA 1.926 57.810 55.803 0.135 0.000 0.875 121 Q CB -0.314 28.475 28.738 0.085 0.000 0.927 121 Q HN 0.758 nan 8.270 nan 0.000 0.450 122 A N -0.576 122.254 122.820 0.017 0.000 2.070 122 A HA -0.164 4.148 4.320 -0.013 0.000 0.220 122 A C 1.521 178.996 177.584 -0.182 0.000 1.159 122 A CA 0.943 52.901 52.037 -0.131 0.000 0.656 122 A CB -1.056 17.785 19.000 -0.264 0.000 0.800 122 A HN 0.548 nan 8.150 nan 0.000 0.453 123 W N -0.016 121.323 121.300 0.066 0.000 2.699 123 W HA 0.108 4.759 4.660 -0.015 0.000 0.249 123 W C 1.574 178.129 176.519 0.061 0.000 1.280 123 W CA 0.827 58.217 57.345 0.074 0.000 1.345 123 W CB -0.084 29.431 29.460 0.092 0.000 1.128 123 W HN 0.503 nan 8.180 nan 0.000 0.642 124 I N -0.607 120.090 120.570 0.213 0.000 4.240 124 I HA 0.350 4.513 4.170 -0.013 0.000 0.331 124 I C 0.693 176.856 176.117 0.078 0.000 1.381 124 I CA -0.754 60.631 61.300 0.142 0.000 1.136 124 I CB -0.348 37.733 38.000 0.136 0.000 1.137 124 I HN -0.312 nan 8.210 nan 0.000 0.411 125 R N 2.013 122.541 120.500 0.048 0.000 2.590 125 R HA 0.552 4.885 4.340 -0.013 0.000 0.274 125 R C 0.939 177.248 176.300 0.015 0.000 1.061 125 R CA 0.612 56.724 56.100 0.019 0.000 1.081 125 R CB -0.224 30.070 30.300 -0.010 0.000 0.984 125 R HN 0.406 nan 8.270 nan 0.000 0.448 126 G N 0.664 109.473 108.800 0.014 0.000 2.205 126 G HA2 -0.316 3.637 3.960 -0.013 0.000 0.261 126 G HA3 -0.316 3.637 3.960 -0.013 0.000 0.261 126 G C 0.048 174.958 174.900 0.017 0.000 0.980 126 G CA 0.167 45.274 45.100 0.011 0.000 0.632 126 G HN 0.821 nan 8.290 nan 0.000 0.533 127 c N 1.071 119.686 118.600 0.026 0.000 2.536 127 c HA 0.619 5.181 4.570 -0.013 0.000 0.396 127 c C 1.214 175.318 174.090 0.022 0.000 1.279 127 c CA -0.666 55.679 56.329 0.026 0.000 2.148 127 c CB 0.931 43.463 42.510 0.036 0.000 2.584 127 c HN 0.512 nan 8.230 nan 0.000 0.579 128 R N 2.325 122.835 120.500 0.018 0.000 2.308 128 R HA 0.466 4.798 4.340 -0.013 0.000 0.325 128 R C -1.010 175.300 176.300 0.017 0.000 1.161 128 R CA -0.291 55.819 56.100 0.015 0.000 1.022 128 R CB -0.145 30.162 30.300 0.011 0.000 1.091 128 R HN 0.552 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502