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 3p65_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.617 176.600 0.029 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 2 V N 5.193 125.107 119.914 0.001 0.000 2.328 2 V HA 0.418 4.537 4.120 -0.002 0.000 0.278 2 V C -0.371 175.762 176.094 0.064 0.000 1.021 2 V CA -0.519 61.845 62.300 0.106 0.000 0.838 2 V CB 0.326 32.209 31.823 0.099 0.000 0.999 2 V HN 0.560 nan 8.190 nan 0.000 0.447 3 F N 2.680 122.657 119.950 0.044 0.000 2.418 3 F HA 0.548 5.072 4.527 -0.005 0.000 0.341 3 F C 1.356 177.114 175.800 -0.070 0.000 1.120 3 F CA 0.469 58.436 58.000 -0.054 0.000 1.232 3 F CB 0.846 39.750 39.000 -0.160 0.000 1.175 3 F HN 0.550 nan 8.300 nan 0.000 0.569 4 G N 2.016 110.862 108.800 0.076 0.000 2.569 4 G HA2 0.136 4.095 3.960 -0.002 0.000 0.249 4 G HA3 0.136 4.095 3.960 -0.002 0.000 0.249 4 G C 0.849 175.633 174.900 -0.193 0.000 1.216 4 G CA -0.526 44.582 45.100 0.014 0.000 0.845 4 G HN 0.798 nan 8.290 nan 0.000 0.568 5 R N 0.078 120.478 120.500 -0.167 0.000 2.070 5 R HA -0.118 4.221 4.340 -0.002 0.000 0.233 5 R C 2.372 178.580 176.300 -0.153 0.000 1.137 5 R CA 2.061 57.995 56.100 -0.277 0.000 0.945 5 R CB -0.648 29.753 30.300 0.168 0.000 0.845 5 R HN 0.553 nan 8.270 nan 0.000 0.430 6 c N 0.703 119.284 118.600 -0.032 0.000 2.435 6 c HA -0.021 4.548 4.570 -0.002 0.000 0.279 6 c C 2.526 176.609 174.090 -0.012 0.000 1.321 6 c CA 0.673 56.996 56.329 -0.009 0.000 1.752 6 c CB -0.789 41.730 42.510 0.016 0.000 1.959 6 c HN 0.649 nan 8.230 nan 0.000 0.500 7 E N 0.655 120.861 120.200 0.009 0.000 2.085 7 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 7 E C 2.027 178.693 176.600 0.111 0.000 0.994 7 E CA 1.200 57.655 56.400 0.091 0.000 0.801 7 E CB -0.169 29.613 29.700 0.137 0.000 0.743 7 E HN 0.503 nan 8.360 nan 0.000 0.453 8 L N 0.749 121.937 121.223 -0.057 0.000 2.056 8 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 8 L C 2.271 178.990 176.870 -0.253 0.000 1.078 8 L CA 2.031 56.647 54.840 -0.373 0.000 0.749 8 L CB -0.772 40.885 42.059 -0.670 0.000 0.901 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 A N -0.371 122.356 122.820 -0.156 0.000 1.908 9 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 9 A C 2.446 180.004 177.584 -0.043 0.000 1.181 9 A CA 2.077 54.072 52.037 -0.069 0.000 0.627 9 A CB -1.196 17.799 19.000 -0.008 0.000 0.818 9 A HN 0.562 nan 8.150 nan 0.000 0.445 10 A N -0.466 122.341 122.820 -0.021 0.000 1.930 10 A HA 0.227 4.546 4.320 -0.002 0.000 0.217 10 A C 2.473 180.061 177.584 0.006 0.000 1.175 10 A CA 1.912 53.949 52.037 0.000 0.000 0.627 10 A CB -0.890 18.121 19.000 0.019 0.000 0.815 10 A HN 1.045 nan 8.150 nan 0.000 0.443 11 A N -0.616 122.211 122.820 0.013 0.000 1.930 11 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 11 A C 2.231 179.849 177.584 0.058 0.000 1.175 11 A CA 1.671 53.750 52.037 0.070 0.000 0.627 11 A CB -0.497 18.535 19.000 0.054 0.000 0.815 11 A HN 0.510 nan 8.150 nan 0.000 0.443 12 M N -1.063 118.480 119.600 -0.095 0.000 2.159 12 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 12 M C 2.226 178.467 176.300 -0.099 0.000 1.063 12 M CA 1.991 57.200 55.300 -0.152 0.000 1.110 12 M CB -0.181 32.293 32.600 -0.210 0.000 1.374 12 M HN 0.408 nan 8.290 nan 0.000 0.411 13 K N 0.490 120.857 120.400 -0.055 0.000 2.025 13 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 13 K C 2.027 178.597 176.600 -0.051 0.000 1.049 13 K CA 1.343 57.606 56.287 -0.040 0.000 0.933 13 K CB -0.203 32.288 32.500 -0.014 0.000 0.714 13 K HN 0.061 nan 8.250 nan 0.000 0.438 14 R N -0.352 120.114 120.500 -0.057 0.000 2.127 14 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 14 R C 1.073 177.230 176.300 -0.238 0.000 1.134 14 R CA 1.448 57.463 56.100 -0.141 0.000 0.975 14 R CB -0.196 30.002 30.300 -0.171 0.000 0.865 14 R HN 0.489 nan 8.270 nan 0.000 0.447 15 H N -1.463 117.538 119.070 -0.116 0.000 2.524 15 H HA 0.114 4.669 4.556 -0.003 0.000 0.280 15 H C 0.882 176.105 175.328 -0.176 0.000 1.018 15 H CA 0.721 56.683 56.048 -0.143 0.000 1.165 15 H CB 0.773 30.428 29.762 -0.178 0.000 1.411 15 H HN 0.505 nan 8.280 nan 0.000 0.569 16 G N 1.308 110.065 108.800 -0.072 0.000 2.136 16 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 16 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 16 G C 0.935 175.765 174.900 -0.117 0.000 0.989 16 G CA 0.331 45.392 45.100 -0.065 0.000 0.682 16 G HN 0.342 nan 8.290 nan 0.000 0.522 17 L N 1.182 122.255 121.223 -0.251 0.000 2.341 17 L HA 0.295 4.634 4.340 -0.002 0.000 0.214 17 L C 1.319 178.070 176.870 -0.198 0.000 1.115 17 L CA 1.069 55.623 54.840 -0.477 0.000 0.820 17 L CB -0.141 41.385 42.059 -0.888 0.000 0.944 17 L HN 0.409 nan 8.230 nan 0.000 0.452 18 D N -0.417 119.964 120.400 -0.032 0.000 2.401 18 D HA -0.045 4.594 4.640 -0.002 0.000 0.254 18 D C 0.854 177.260 176.300 0.176 0.000 1.192 18 D CA 0.329 54.399 54.000 0.117 0.000 0.885 18 D CB 0.260 41.108 40.800 0.080 0.000 1.147 18 D HN 0.137 nan 8.370 nan 0.000 0.478 19 N N 2.076 120.936 118.700 0.267 0.000 2.753 19 N HA -0.292 4.447 4.740 -0.002 0.000 0.251 19 N C -1.116 174.540 175.510 0.243 0.000 1.097 19 N CA 0.421 53.606 53.050 0.225 0.000 0.786 19 N CB -2.039 36.517 38.487 0.114 0.000 1.137 19 N HN 0.569 nan 8.380 nan 0.000 0.566 20 Y N 1.857 122.297 120.300 0.232 0.000 2.544 20 Y HA 0.133 4.683 4.550 0.001 0.000 0.330 20 Y C 1.259 177.362 175.900 0.338 0.000 1.136 20 Y CA 0.401 58.618 58.100 0.196 0.000 1.417 20 Y CB 0.441 38.931 38.460 0.051 0.000 1.229 20 Y HN 0.119 nan 8.280 nan 0.000 0.532 21 R N 3.945 124.290 120.500 -0.258 0.000 3.741 21 R HA -0.225 4.114 4.340 -0.002 0.000 0.292 21 R C 0.974 177.300 176.300 0.044 0.000 1.176 21 R CA 1.046 57.123 56.100 -0.038 0.000 0.794 21 R CB -2.111 28.314 30.300 0.207 0.000 1.213 21 R HN 1.409 nan 8.270 nan 0.000 0.494 22 G N -1.391 107.406 108.800 -0.004 0.000 2.159 22 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.256 22 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.256 22 G C -0.241 174.550 174.900 -0.182 0.000 0.977 22 G CA 0.481 45.512 45.100 -0.115 0.000 0.652 22 G HN 0.390 nan 8.290 nan 0.000 0.531 23 Y N 2.339 122.708 120.300 0.115 0.000 2.404 23 Y HA 0.517 5.067 4.550 -0.001 0.000 0.344 23 Y C 1.275 177.284 175.900 0.182 0.000 0.970 23 Y CA -0.225 57.898 58.100 0.038 0.000 1.180 23 Y CB 1.083 39.393 38.460 -0.250 0.000 1.138 23 Y HN 0.385 nan 8.280 nan 0.000 0.510 24 S N 2.356 118.184 115.700 0.214 0.000 2.580 24 S HA -0.043 4.426 4.470 -0.002 0.000 0.266 24 S C 1.178 175.969 174.600 0.318 0.000 1.354 24 S CA -0.710 57.628 58.200 0.229 0.000 1.008 24 S CB 0.712 64.005 63.200 0.154 0.000 0.898 24 S HN 0.757 nan 8.310 nan 0.000 0.555 25 L N 2.629 124.029 121.223 0.295 0.000 2.079 25 L HA 0.072 4.411 4.340 -0.002 0.000 0.210 25 L C 2.439 179.464 176.870 0.258 0.000 1.081 25 L CA 2.429 57.452 54.840 0.304 0.000 0.752 25 L CB -1.540 40.623 42.059 0.174 0.000 0.896 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.932 108.001 108.800 0.223 0.000 2.450 26 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.220 26 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.220 26 G C 1.492 176.511 174.900 0.198 0.000 1.130 26 G CA 0.794 46.045 45.100 0.252 0.000 0.760 26 G HN 0.481 nan 8.290 nan 0.000 0.557 27 N N 0.241 119.030 118.700 0.149 0.000 2.084 27 N HA -0.125 4.614 4.740 -0.002 0.000 0.190 27 N C 2.003 177.412 175.510 -0.167 0.000 1.030 27 N CA 1.312 54.401 53.050 0.065 0.000 0.849 27 N CB -0.298 38.188 38.487 -0.002 0.000 1.012 27 N HN 0.595 nan 8.380 nan 0.000 0.423 28 W N 1.166 122.421 121.300 -0.075 0.000 2.381 28 W HA -0.035 4.626 4.660 0.001 0.000 0.301 28 W C 2.364 178.752 176.519 -0.218 0.000 1.205 28 W CA 0.071 57.276 57.345 -0.232 0.000 1.285 28 W CB -0.671 28.659 29.460 -0.218 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.416 119.541 119.914 0.071 0.000 2.358 29 V HA -0.329 3.790 4.120 -0.002 0.000 0.246 29 V C 2.164 178.091 176.094 -0.279 0.000 1.047 29 V CA 1.705 63.994 62.300 -0.018 0.000 1.035 29 V CB -1.186 30.684 31.823 0.078 0.000 0.658 29 V HN 0.434 nan 8.190 nan 0.000 0.452 30 c N 0.492 118.784 118.600 -0.515 0.000 2.429 30 c HA -0.092 4.477 4.570 -0.002 0.000 0.277 30 c C 3.086 176.871 174.090 -0.508 0.000 1.262 30 c CA 0.889 56.626 56.329 -0.987 0.000 1.733 30 c CB -1.187 40.956 42.510 -0.612 0.000 2.010 30 c HN 0.576 nan 8.230 nan 0.000 0.483 31 A N 0.367 123.061 122.820 -0.210 0.000 1.902 31 A HA 0.103 4.421 4.320 -0.002 0.000 0.217 31 A C 2.483 179.944 177.584 -0.205 0.000 1.181 31 A CA 2.232 54.183 52.037 -0.143 0.000 0.623 31 A CB -1.171 17.631 19.000 -0.332 0.000 0.818 31 A HN 0.854 nan 8.150 nan 0.000 0.443 32 A N -0.055 122.646 122.820 -0.199 0.000 1.933 32 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 32 A C 2.055 179.497 177.584 -0.237 0.000 1.175 32 A CA 2.343 54.317 52.037 -0.104 0.000 0.628 32 A CB -0.406 18.616 19.000 0.036 0.000 0.814 32 A HN 0.497 nan 8.150 nan 0.000 0.444 33 K N -0.619 119.438 120.400 -0.572 0.000 2.026 33 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 33 K C 1.201 177.317 176.600 -0.807 0.000 1.048 33 K CA 1.901 57.447 56.287 -1.236 0.000 0.929 33 K CB -0.574 30.870 32.500 -1.760 0.000 0.713 33 K HN 0.358 nan 8.250 nan 0.000 0.439 34 F N 1.068 120.811 119.950 -0.345 0.000 2.664 34 F HA 0.174 4.699 4.527 -0.002 0.000 0.296 34 F C 1.965 177.701 175.800 -0.108 0.000 1.125 34 F CA 0.355 58.240 58.000 -0.193 0.000 1.444 34 F CB -0.002 38.914 39.000 -0.141 0.000 1.114 34 F HN 0.060 nan 8.300 nan 0.000 0.576 35 E N -0.160 120.064 120.200 0.041 0.000 2.076 35 E HA -0.072 4.277 4.350 -0.002 0.000 0.190 35 E C 1.911 178.530 176.600 0.032 0.000 0.979 35 E CA 1.652 58.093 56.400 0.069 0.000 0.807 35 E CB -0.283 29.468 29.700 0.085 0.000 0.761 35 E HN 0.397 nan 8.360 nan 0.000 0.454 36 S N -0.862 114.823 115.700 -0.024 0.000 2.817 36 S HA 0.100 4.569 4.470 -0.002 0.000 0.262 36 S C 0.453 175.025 174.600 -0.047 0.000 1.051 36 S CA 0.098 58.296 58.200 -0.004 0.000 1.185 36 S CB 0.194 63.418 63.200 0.041 0.000 1.152 36 S HN 0.044 nan 8.310 nan 0.000 0.653 37 N N 1.245 119.831 118.700 -0.191 0.000 2.708 37 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 37 N C -0.440 174.983 175.510 -0.145 0.000 1.097 37 N CA 0.974 53.838 53.050 -0.310 0.000 0.710 37 N CB -2.225 36.183 38.487 -0.132 0.000 1.032 37 N HN 0.597 nan 8.380 nan 0.000 0.551 38 F N -3.772 116.163 119.950 -0.024 0.000 2.884 38 F HA -0.252 4.273 4.527 -0.003 0.000 0.294 38 F C 0.765 176.633 175.800 0.114 0.000 0.723 38 F CA 0.576 58.591 58.000 0.026 0.000 1.294 38 F CB -2.107 36.931 39.000 0.062 0.000 1.551 38 F HN 0.372 nan 8.300 nan 0.000 0.363 39 N N 1.046 119.880 118.700 0.223 0.000 2.439 39 N HA 0.259 4.997 4.740 -0.002 0.000 0.249 39 N C 1.246 176.852 175.510 0.159 0.000 1.003 39 N CA 0.719 53.874 53.050 0.176 0.000 0.942 39 N CB 1.201 39.752 38.487 0.108 0.000 1.115 39 N HN 0.241 nan 8.380 nan 0.000 0.505 40 T N 0.810 115.477 114.554 0.188 0.000 2.929 40 T HA -0.136 4.213 4.350 -0.002 0.000 0.271 40 T C 1.004 175.776 174.700 0.120 0.000 1.085 40 T CA 1.221 63.416 62.100 0.159 0.000 1.125 40 T CB -0.050 68.928 68.868 0.183 0.000 0.874 40 T HN 0.568 nan 8.240 nan 0.000 0.494 41 Q N 0.846 120.708 119.800 0.103 0.000 2.320 41 Q HA 0.466 4.805 4.340 -0.002 0.000 0.201 41 Q C 0.779 176.827 176.000 0.080 0.000 0.910 41 Q CA -0.215 55.642 55.803 0.091 0.000 0.946 41 Q CB 0.141 28.922 28.738 0.070 0.000 1.062 41 Q HN 0.694 nan 8.270 nan 0.000 0.503 42 A N 1.950 124.814 122.820 0.074 0.000 2.546 42 A HA 0.209 4.528 4.320 -0.002 0.000 0.243 42 A C 0.430 178.024 177.584 0.017 0.000 1.063 42 A CA 0.392 52.455 52.037 0.045 0.000 0.757 42 A CB 0.023 19.051 19.000 0.047 0.000 0.991 42 A HN 0.235 nan 8.150 nan 0.000 0.503 43 T N 0.718 115.250 114.554 -0.037 0.000 2.893 43 T HA 0.688 5.036 4.350 -0.002 0.000 0.293 43 T C -0.908 173.712 174.700 -0.134 0.000 1.027 43 T CA -1.069 60.937 62.100 -0.157 0.000 0.988 43 T CB 1.492 70.244 68.868 -0.194 0.000 1.043 43 T HN 0.561 nan 8.240 nan 0.000 0.461 44 N N 1.284 119.879 118.700 -0.175 0.000 2.397 44 N HA 0.381 5.120 4.740 -0.002 0.000 0.291 44 N C -1.205 174.230 175.510 -0.125 0.000 1.065 44 N CA -0.745 52.240 53.050 -0.108 0.000 0.884 44 N CB 2.928 41.385 38.487 -0.051 0.000 1.551 44 N HN 0.588 nan 8.380 nan 0.000 0.487 45 R N 1.283 121.729 120.500 -0.089 0.000 2.308 45 R HA 0.276 4.615 4.340 -0.002 0.000 0.305 45 R C -0.403 175.871 176.300 -0.043 0.000 1.053 45 R CA -0.117 55.941 56.100 -0.071 0.000 0.957 45 R CB 0.212 30.482 30.300 -0.050 0.000 1.022 45 R HN 0.546 nan 8.270 nan 0.000 0.461 46 N N 0.349 119.027 118.700 -0.036 0.000 2.495 46 N HA 0.092 4.831 4.740 -0.002 0.000 0.280 46 N C 0.749 176.246 175.510 -0.022 0.000 1.168 46 N CA -0.069 52.968 53.050 -0.022 0.000 0.978 46 N CB 1.297 39.774 38.487 -0.017 0.000 1.191 46 N HN 0.736 nan 8.380 nan 0.000 0.497 47 T N -2.246 112.298 114.554 -0.017 0.000 2.737 47 T HA -0.257 4.092 4.350 -0.002 0.000 0.269 47 T C 1.106 175.792 174.700 -0.023 0.000 1.040 47 T CA 1.638 63.727 62.100 -0.018 0.000 1.142 47 T CB -0.394 68.466 68.868 -0.014 0.000 0.861 47 T HN 0.720 nan 8.240 nan 0.000 0.456 48 D N 1.004 121.386 120.400 -0.029 0.000 2.349 48 D HA 0.241 4.880 4.640 -0.002 0.000 0.224 48 D C 1.654 177.928 176.300 -0.044 0.000 1.029 48 D CA 0.619 54.595 54.000 -0.040 0.000 0.879 48 D CB -0.698 40.070 40.800 -0.054 0.000 0.906 48 D HN 0.674 nan 8.370 nan 0.000 0.528 49 G N 0.085 108.865 108.800 -0.034 0.000 2.217 49 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.246 49 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.246 49 G C 0.509 175.396 174.900 -0.022 0.000 0.990 49 G CA 0.439 45.523 45.100 -0.027 0.000 0.627 49 G HN 0.835 nan 8.290 nan 0.000 0.522 50 S N -0.310 115.372 115.700 -0.030 0.000 2.608 50 S HA 0.688 5.157 4.470 -0.002 0.000 0.261 50 S C 0.069 174.666 174.600 -0.004 0.000 1.314 50 S CA 0.864 59.058 58.200 -0.009 0.000 0.992 50 S CB 1.809 64.992 63.200 -0.029 0.000 0.935 50 S HN 0.764 nan 8.310 nan 0.000 0.564 51 T N 1.224 115.795 114.554 0.028 0.000 2.893 51 T HA 0.487 4.836 4.350 -0.002 0.000 0.293 51 T C -1.634 172.991 174.700 -0.125 0.000 1.027 51 T CA -0.712 61.316 62.100 -0.121 0.000 0.988 51 T CB 1.462 70.182 68.868 -0.247 0.000 1.043 51 T HN 0.627 nan 8.240 nan 0.000 0.461 52 D N 1.420 121.685 120.400 -0.226 0.000 2.168 52 D HA 0.454 5.093 4.640 -0.002 0.000 0.246 52 D C -0.993 175.154 176.300 -0.254 0.000 1.050 52 D CA -0.039 53.915 54.000 -0.076 0.000 0.857 52 D CB 1.059 41.867 40.800 0.014 0.000 1.169 52 D HN 0.411 nan 8.370 nan 0.000 0.453 53 Y N 0.325 120.681 120.300 0.094 0.000 2.391 53 Y HA 0.532 5.089 4.550 0.011 0.000 0.341 53 Y C 1.047 176.996 175.900 0.082 0.000 0.965 53 Y CA -0.431 57.716 58.100 0.079 0.000 1.067 53 Y CB 2.172 40.675 38.460 0.073 0.000 1.199 53 Y HN 0.650 nan 8.280 nan 0.000 0.450 54 G N 1.979 110.899 108.800 0.200 0.000 2.660 54 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.215 54 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.215 54 G C 0.707 175.673 174.900 0.111 0.000 1.345 54 G CA -0.355 44.835 45.100 0.150 0.000 0.877 54 G HN 0.996 nan 8.290 nan 0.000 0.549 55 I N -1.648 118.968 120.570 0.077 0.000 2.454 55 I HA 0.099 4.268 4.170 -0.002 0.000 0.254 55 I C 1.953 178.088 176.117 0.030 0.000 1.156 55 I CA 1.896 63.224 61.300 0.047 0.000 1.433 55 I CB -0.533 37.454 38.000 -0.022 0.000 1.082 55 I HN 0.337 nan 8.210 nan 0.000 0.432 56 L N 0.973 122.233 121.223 0.062 0.000 2.857 56 L HA 0.241 4.580 4.340 -0.002 0.000 0.249 56 L C 0.019 177.074 176.870 0.309 0.000 1.172 56 L CA -0.063 54.840 54.840 0.105 0.000 0.980 56 L CB 0.046 42.134 42.059 0.048 0.000 1.299 56 L HN 0.213 nan 8.230 nan 0.000 0.535 57 Q N 1.036 120.972 119.800 0.227 0.000 2.453 57 Q HA -0.174 4.165 4.340 -0.002 0.000 0.330 57 Q C -0.218 175.939 176.000 0.261 0.000 1.417 57 Q CA 0.942 56.876 55.803 0.219 0.000 0.902 57 Q CB -1.664 27.186 28.738 0.187 0.000 1.154 57 Q HN 0.498 nan 8.270 nan 0.000 0.395 58 I N 0.986 121.720 120.570 0.273 0.000 2.496 58 I HA 0.065 4.234 4.170 -0.002 0.000 0.285 58 I C 1.142 177.457 176.117 0.331 0.000 1.080 58 I CA 0.112 61.561 61.300 0.249 0.000 1.404 58 I CB 0.648 38.766 38.000 0.197 0.000 1.403 58 I HN 0.197 nan 8.210 nan 0.000 0.539 59 N N 3.089 122.009 118.700 0.367 0.000 2.455 59 N HA 0.060 4.799 4.740 -0.002 0.000 0.280 59 N C 1.117 176.828 175.510 0.335 0.000 1.055 59 N CA -0.354 52.893 53.050 0.327 0.000 0.961 59 N CB 1.017 39.657 38.487 0.255 0.000 1.121 59 N HN 0.688 nan 8.380 nan 0.000 0.476 60 S N 3.262 119.128 115.700 0.277 0.000 2.507 60 S HA -0.104 4.365 4.470 -0.002 0.000 0.235 60 S C 1.770 176.378 174.600 0.013 0.000 0.988 60 S CA 0.260 58.566 58.200 0.177 0.000 0.944 60 S CB -0.104 63.234 63.200 0.231 0.000 0.762 60 S HN 0.603 nan 8.310 nan 0.000 0.526 61 R N -0.193 120.260 120.500 -0.079 0.000 2.115 61 R HA 0.003 4.342 4.340 -0.002 0.000 0.230 61 R C 1.091 177.059 176.300 -0.553 0.000 1.111 61 R CA 1.500 57.395 56.100 -0.341 0.000 0.976 61 R CB -0.215 29.833 30.300 -0.420 0.000 0.870 61 R HN 0.703 nan 8.270 nan 0.000 0.445 62 W N -2.728 118.373 121.300 -0.332 0.000 3.283 62 W HA 0.091 4.747 4.660 -0.006 0.000 0.235 62 W C 1.285 177.384 176.519 -0.701 0.000 1.123 62 W CA -0.678 56.234 57.345 -0.722 0.000 1.534 62 W CB -0.042 28.543 29.460 -1.459 0.000 0.839 62 W HN -0.005 nan 8.180 nan 0.000 0.734 63 W N -0.363 121.069 121.300 0.220 0.000 2.901 63 W HA 0.245 4.900 4.660 -0.009 0.000 0.281 63 W C 0.709 177.268 176.519 0.067 0.000 1.167 63 W CA -0.108 57.315 57.345 0.130 0.000 1.506 63 W CB 0.001 29.520 29.460 0.099 0.000 0.985 63 W HN -0.314 nan 8.180 nan 0.000 0.590 64 c N -0.749 117.982 118.600 0.218 0.000 3.171 64 c HA 0.681 5.250 4.570 -0.002 0.000 0.308 64 c C -0.595 173.504 174.090 0.016 0.000 1.334 64 c CA -1.332 55.049 56.329 0.087 0.000 1.473 64 c CB 1.003 43.526 42.510 0.022 0.000 1.866 64 c HN 0.150 nan 8.230 nan 0.000 0.465 65 N N 0.771 119.454 118.700 -0.028 0.000 2.419 65 N HA 0.496 5.235 4.740 -0.002 0.000 0.277 65 N C 0.025 175.486 175.510 -0.080 0.000 1.006 65 N CA -0.061 52.966 53.050 -0.038 0.000 0.923 65 N CB 1.047 39.519 38.487 -0.025 0.000 1.140 65 N HN 0.862 nan 8.380 nan 0.000 0.488 66 D N 2.010 122.380 120.400 -0.050 0.000 2.500 66 D HA 0.192 4.831 4.640 -0.002 0.000 0.217 66 D C 1.072 177.375 176.300 0.005 0.000 1.159 66 D CA 0.182 54.159 54.000 -0.037 0.000 0.828 66 D CB -0.345 40.478 40.800 0.040 0.000 1.039 66 D HN 0.685 nan 8.370 nan 0.000 0.512 67 G N 2.083 110.881 108.800 -0.003 0.000 2.189 67 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.267 67 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.267 67 G C 0.812 175.715 174.900 0.005 0.000 0.975 67 G CA 0.600 45.699 45.100 -0.001 0.000 0.644 67 G HN 0.672 nan 8.290 nan 0.000 0.537 68 R N -1.159 119.350 120.500 0.016 0.000 2.615 68 R HA 0.442 4.781 4.340 -0.002 0.000 0.448 68 R C -0.371 175.932 176.300 0.006 0.000 1.009 68 R CA 0.187 56.296 56.100 0.014 0.000 1.111 68 R CB -0.035 30.282 30.300 0.029 0.000 1.461 68 R HN 0.139 nan 8.270 nan 0.000 0.587 69 T N 2.251 116.800 114.554 -0.008 0.000 3.241 69 T HA 0.326 4.675 4.350 -0.002 0.000 0.387 69 T C -2.661 172.001 174.700 -0.062 0.000 1.451 69 T CA -1.468 60.612 62.100 -0.033 0.000 1.363 69 T CB 1.491 70.341 68.868 -0.031 0.000 1.074 69 T HN 0.010 nan 8.240 nan 0.000 0.598 70 P HA 0.240 nan 4.420 nan 0.000 0.262 70 P C 1.155 178.400 177.300 -0.092 0.000 1.182 70 P CA 1.060 64.123 63.100 -0.062 0.000 0.761 70 P CB 0.306 31.975 31.700 -0.051 0.000 0.795 71 G N 1.902 110.650 108.800 -0.088 0.000 2.162 71 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.260 71 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.260 71 G C 0.412 175.212 174.900 -0.167 0.000 0.976 71 G CA 0.306 45.342 45.100 -0.107 0.000 0.655 71 G HN 0.803 nan 8.290 nan 0.000 0.533 72 S N -0.327 115.269 115.700 -0.172 0.000 2.632 72 S HA 0.823 5.292 4.470 -0.002 0.000 0.267 72 S C 0.641 175.153 174.600 -0.147 0.000 1.276 72 S CA -0.473 57.585 58.200 -0.237 0.000 0.998 72 S CB 1.877 64.963 63.200 -0.191 0.000 0.953 72 S HN 0.469 nan 8.310 nan 0.000 0.547 73 R N 0.679 121.099 120.500 -0.133 0.000 2.810 73 R HA 0.469 4.807 4.340 -0.002 0.000 0.245 73 R C -0.690 175.610 176.300 -0.000 0.000 1.168 73 R CA -0.810 55.290 56.100 -0.002 0.000 1.096 73 R CB 0.200 30.595 30.300 0.159 0.000 1.259 73 R HN 0.807 nan 8.270 nan 0.000 0.518 74 N N 1.020 119.735 118.700 0.025 0.000 2.733 74 N HA 0.167 4.906 4.740 -0.002 0.000 0.271 74 N C 0.191 175.745 175.510 0.074 0.000 1.720 74 N CA -0.013 53.066 53.050 0.048 0.000 0.803 74 N CB 0.053 38.557 38.487 0.029 0.000 1.208 74 N HN 0.501 nan 8.380 nan 0.000 0.498 75 L N -0.607 120.668 121.223 0.086 0.000 2.376 75 L HA 0.016 4.355 4.340 -0.002 0.000 0.219 75 L C 1.296 178.300 176.870 0.224 0.000 1.133 75 L CA 0.674 55.586 54.840 0.119 0.000 0.816 75 L CB -0.053 42.009 42.059 0.004 0.000 0.933 75 L HN 0.451 nan 8.230 nan 0.000 0.449 76 c N 0.122 118.885 118.600 0.271 0.000 2.626 76 c HA 0.118 4.687 4.570 -0.002 0.000 0.266 76 c C 0.923 175.073 174.090 0.099 0.000 1.317 76 c CA -0.689 55.751 56.329 0.185 0.000 1.716 76 c CB -1.582 41.039 42.510 0.186 0.000 1.819 76 c HN 0.591 nan 8.230 nan 0.000 0.578 77 N N 1.894 120.646 118.700 0.086 0.000 2.705 77 N HA -0.182 4.557 4.740 -0.002 0.000 0.255 77 N C -0.555 174.974 175.510 0.031 0.000 1.008 77 N CA 1.535 54.614 53.050 0.048 0.000 0.742 77 N CB -1.271 37.240 38.487 0.040 0.000 0.906 77 N HN 0.772 nan 8.380 nan 0.000 0.541 78 I N -4.263 116.324 120.570 0.028 0.000 2.913 78 I HA 0.623 4.792 4.170 -0.002 0.000 0.302 78 I C -2.769 173.335 176.117 -0.022 0.000 1.246 78 I CA -2.344 58.958 61.300 0.003 0.000 1.010 78 I CB 2.838 40.840 38.000 0.002 0.000 1.259 78 I HN -0.292 nan 8.210 nan 0.000 0.434 79 P HA 0.163 nan 4.420 nan 0.000 0.271 79 P C 0.554 177.766 177.300 -0.146 0.000 1.216 79 P CA -0.136 62.915 63.100 -0.082 0.000 0.771 79 P CB 1.197 32.859 31.700 -0.064 0.000 0.864 80 c N 1.771 120.206 118.600 -0.275 0.000 2.411 80 c HA -0.139 4.430 4.570 -0.002 0.000 0.279 80 c C 2.942 176.762 174.090 -0.450 0.000 1.288 80 c CA 1.803 57.797 56.329 -0.558 0.000 1.764 80 c CB -1.888 39.847 42.510 -1.292 0.000 1.974 80 c HN 0.719 nan 8.230 nan 0.000 0.498 81 S N 1.915 117.454 115.700 -0.268 0.000 2.419 81 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 81 S C 1.893 176.465 174.600 -0.047 0.000 1.019 81 S CA 1.375 59.515 58.200 -0.099 0.000 0.982 81 S CB -0.506 62.666 63.200 -0.046 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.468 124.253 122.820 -0.059 0.000 2.125 82 A HA 0.247 4.566 4.320 -0.002 0.000 0.219 82 A C 2.038 179.615 177.584 -0.012 0.000 1.156 82 A CA 0.917 52.938 52.037 -0.027 0.000 0.671 82 A CB -0.701 18.281 19.000 -0.029 0.000 0.794 82 A HN 0.590 nan 8.150 nan 0.000 0.459 83 L N -0.774 120.443 121.223 -0.010 0.000 2.599 83 L HA 0.124 4.463 4.340 -0.002 0.000 0.230 83 L C 1.261 178.179 176.870 0.079 0.000 1.141 83 L CA 0.107 54.969 54.840 0.036 0.000 0.877 83 L CB -0.060 42.043 42.059 0.072 0.000 1.009 83 L HN 0.342 nan 8.230 nan 0.000 0.447 84 L N -1.882 119.387 121.223 0.077 0.000 2.693 84 L HA 0.173 4.512 4.340 -0.002 0.000 0.235 84 L C 1.279 178.194 176.870 0.075 0.000 1.127 84 L CA -0.128 54.772 54.840 0.100 0.000 0.914 84 L CB 0.358 42.489 42.059 0.119 0.000 1.193 84 L HN 0.084 nan 8.230 nan 0.000 0.502 85 S N 0.010 115.741 115.700 0.053 0.000 2.584 85 S HA -0.010 4.459 4.470 -0.002 0.000 0.270 85 S C 1.584 176.225 174.600 0.068 0.000 1.346 85 S CA 0.247 58.474 58.200 0.045 0.000 1.018 85 S CB 1.121 64.335 63.200 0.025 0.000 0.899 85 S HN 0.395 nan 8.310 nan 0.000 0.542 86 S N 1.853 117.586 115.700 0.056 0.000 2.402 86 S HA -0.087 4.382 4.470 -0.002 0.000 0.229 86 S C 0.563 175.234 174.600 0.118 0.000 1.021 86 S CA 0.687 58.927 58.200 0.066 0.000 0.974 86 S CB -0.440 62.758 63.200 -0.003 0.000 0.800 86 S HN 0.821 nan 8.310 nan 0.000 0.484 87 D N 2.071 122.517 120.400 0.076 0.000 2.343 87 D HA 0.128 4.767 4.640 -0.002 0.000 0.255 87 D C 0.971 177.266 176.300 -0.009 0.000 1.187 87 D CA -0.533 53.504 54.000 0.061 0.000 0.875 87 D CB 0.706 41.531 40.800 0.041 0.000 1.136 87 D HN 0.503 nan 8.370 nan 0.000 0.469 88 I N 0.849 121.360 120.570 -0.099 0.000 3.735 88 I HA 0.030 4.199 4.170 -0.002 0.000 0.310 88 I C 1.219 177.111 176.117 -0.376 0.000 1.270 88 I CA -0.359 60.803 61.300 -0.230 0.000 1.207 88 I CB -0.154 37.650 38.000 -0.328 0.000 1.013 88 I HN 0.091 nan 8.210 nan 0.000 0.452 89 T N 1.885 116.212 114.554 -0.379 0.000 2.635 89 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 89 T C 2.166 176.753 174.700 -0.189 0.000 1.040 89 T CA 2.188 64.096 62.100 -0.322 0.000 1.156 89 T CB -0.274 68.557 68.868 -0.063 0.000 0.863 89 T HN 0.644 nan 8.240 nan 0.000 0.430 90 A N 1.181 123.930 122.820 -0.119 0.000 1.877 90 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 90 A C 2.647 180.175 177.584 -0.094 0.000 1.186 90 A CA 1.975 53.964 52.037 -0.079 0.000 0.620 90 A CB -0.937 18.037 19.000 -0.044 0.000 0.822 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.482 115.155 115.700 -0.106 0.000 2.383 91 S HA -0.135 4.334 4.470 -0.002 0.000 0.229 91 S C 1.903 176.399 174.600 -0.173 0.000 1.030 91 S CA 1.440 59.579 58.200 -0.101 0.000 1.002 91 S CB -0.441 62.705 63.200 -0.089 0.000 0.829 91 S HN 0.351 nan 8.310 nan 0.000 0.467 92 V N 2.780 122.534 119.914 -0.266 0.000 2.295 92 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 92 V C 2.121 178.024 176.094 -0.318 0.000 1.049 92 V CA 1.654 63.740 62.300 -0.357 0.000 1.024 92 V CB -0.799 30.786 31.823 -0.397 0.000 0.648 92 V HN 0.411 nan 8.190 nan 0.000 0.447 93 N N -0.635 117.930 118.700 -0.225 0.000 2.166 93 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 93 N C 1.808 177.225 175.510 -0.156 0.000 1.019 93 N CA 1.732 54.673 53.050 -0.180 0.000 0.856 93 N CB -0.870 37.555 38.487 -0.103 0.000 0.993 93 N HN 0.559 nan 8.380 nan 0.000 0.426 94 c N 0.704 119.229 118.600 -0.124 0.000 2.466 94 c HA 0.193 4.762 4.570 -0.002 0.000 0.278 94 c C 2.732 176.714 174.090 -0.180 0.000 1.288 94 c CA 0.861 57.125 56.329 -0.108 0.000 1.722 94 c CB -1.209 41.275 42.510 -0.044 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.397 123.138 122.820 -0.133 0.000 1.940 95 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 95 A C 2.150 179.697 177.584 -0.063 0.000 1.176 95 A CA 1.917 53.959 52.037 0.008 0.000 0.631 95 A CB -0.566 18.409 19.000 -0.043 0.000 0.814 95 A HN 0.771 nan 8.150 nan 0.000 0.446 96 K N -0.437 119.787 120.400 -0.294 0.000 2.097 96 K HA -0.132 4.186 4.320 -0.002 0.000 0.206 96 K C 2.166 178.746 176.600 -0.034 0.000 1.049 96 K CA 1.512 57.594 56.287 -0.342 0.000 0.933 96 K CB -0.120 31.948 32.500 -0.719 0.000 0.717 96 K HN 0.455 nan 8.250 nan 0.000 0.442 97 K N 1.080 121.423 120.400 -0.096 0.000 2.057 97 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 97 K C 2.024 178.508 176.600 -0.193 0.000 1.050 97 K CA 1.098 57.350 56.287 -0.059 0.000 0.935 97 K CB -0.013 32.476 32.500 -0.019 0.000 0.715 97 K HN 0.070 nan 8.250 nan 0.000 0.439 98 I N 0.232 120.509 120.570 -0.488 0.000 2.179 98 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 98 I C 2.246 178.201 176.117 -0.270 0.000 1.088 98 I CA 0.915 61.753 61.300 -0.771 0.000 1.357 98 I CB -0.198 37.128 38.000 -1.124 0.000 1.051 98 I HN 0.015 nan 8.210 nan 0.000 0.409 99 V N -0.092 119.840 119.914 0.030 0.000 3.141 99 V HA -0.117 4.002 4.120 -0.002 0.000 0.265 99 V C 1.931 178.119 176.094 0.157 0.000 1.126 99 V CA 1.656 64.057 62.300 0.168 0.000 1.141 99 V CB -0.106 31.985 31.823 0.447 0.000 0.743 99 V HN 0.353 nan 8.190 nan 0.000 0.492 100 S N -0.584 115.202 115.700 0.143 0.000 2.575 100 S HA -0.002 4.467 4.470 -0.002 0.000 0.215 100 S C 1.313 175.957 174.600 0.073 0.000 0.966 100 S CA 0.610 58.884 58.200 0.124 0.000 0.911 100 S CB 0.002 63.293 63.200 0.151 0.000 0.780 100 S HN 0.763 nan 8.310 nan 0.000 0.514 101 D N 0.758 121.188 120.400 0.051 0.000 2.363 101 D HA 0.154 4.793 4.640 -0.002 0.000 0.220 101 D C 1.426 177.742 176.300 0.026 0.000 0.994 101 D CA 1.015 55.048 54.000 0.055 0.000 0.890 101 D CB -0.047 40.823 40.800 0.117 0.000 0.906 101 D HN 0.420 nan 8.370 nan 0.000 0.530 102 G N -0.160 108.658 108.800 0.032 0.000 2.797 102 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.195 102 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.195 102 G C 0.886 175.811 174.900 0.041 0.000 1.026 102 G CA -0.163 44.955 45.100 0.030 0.000 0.759 102 G HN 0.181 nan 8.290 nan 0.000 0.475 103 N N 1.887 120.608 118.700 0.034 0.000 2.235 103 N HA 0.409 5.148 4.740 -0.002 0.000 0.209 103 N C 1.507 177.049 175.510 0.053 0.000 1.122 103 N CA 1.476 54.555 53.050 0.049 0.000 0.845 103 N CB 0.633 39.143 38.487 0.038 0.000 1.004 103 N HN 1.244 nan 8.380 nan 0.000 0.499 104 G N 1.732 110.564 108.800 0.053 0.000 2.582 104 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.288 104 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.288 104 G C 0.829 175.595 174.900 -0.223 0.000 1.247 104 G CA 0.389 45.509 45.100 0.033 0.000 0.972 104 G HN 0.276 nan 8.290 nan 0.000 0.557 105 M N 1.599 120.780 119.600 -0.698 0.000 2.659 105 M HA 0.048 4.527 4.480 -0.002 0.000 0.243 105 M C 1.951 178.084 176.300 -0.279 0.000 1.111 105 M CA 0.446 55.200 55.300 -0.910 0.000 1.070 105 M CB -0.331 30.758 32.600 -2.518 0.000 1.525 105 M HN 0.468 nan 8.290 nan 0.000 0.517 106 N N 1.148 119.858 118.700 0.016 0.000 2.520 106 N HA -0.072 4.667 4.740 -0.002 0.000 0.185 106 N C 1.664 177.253 175.510 0.133 0.000 1.068 106 N CA 0.998 54.212 53.050 0.272 0.000 0.911 106 N CB -0.018 38.613 38.487 0.241 0.000 0.961 106 N HN 0.357 nan 8.380 nan 0.000 0.446 107 A N 0.684 123.479 122.820 -0.042 0.000 2.024 107 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 107 A C 0.739 178.166 177.584 -0.263 0.000 1.164 107 A CA 0.690 52.584 52.037 -0.239 0.000 0.643 107 A CB -0.311 18.342 19.000 -0.578 0.000 0.806 107 A HN 0.322 nan 8.150 nan 0.000 0.451 108 W N 0.434 121.744 121.300 0.017 0.000 2.317 108 W HA 0.381 5.038 4.660 -0.005 0.000 0.327 108 W C 0.666 177.277 176.519 0.154 0.000 1.036 108 W CA -0.839 56.549 57.345 0.073 0.000 1.419 108 W CB 0.703 30.183 29.460 0.034 0.000 1.253 108 W HN 0.010 nan 8.180 nan 0.000 0.392 109 V N 3.573 123.640 119.914 0.256 0.000 2.324 109 V HA -0.348 3.771 4.120 -0.002 0.000 0.250 109 V C 2.328 178.534 176.094 0.186 0.000 1.060 109 V CA 2.675 65.088 62.300 0.188 0.000 1.042 109 V CB -1.045 30.847 31.823 0.115 0.000 0.650 109 V HN 0.674 nan 8.190 nan 0.000 0.450 110 A N -1.199 121.747 122.820 0.210 0.000 2.015 110 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 110 A C 1.917 179.600 177.584 0.165 0.000 1.163 110 A CA 1.621 53.743 52.037 0.141 0.000 0.646 110 A CB -0.811 18.285 19.000 0.159 0.000 0.806 110 A HN 0.758 nan 8.150 nan 0.000 0.448 111 W N 0.645 121.997 121.300 0.087 0.000 2.355 111 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 111 W C 2.383 178.920 176.519 0.030 0.000 1.206 111 W CA 2.034 59.395 57.345 0.026 0.000 1.284 111 W CB -0.180 29.260 29.460 -0.033 0.000 1.145 111 W HN 0.284 nan 8.180 nan 0.000 0.502 112 R N 0.187 120.764 120.500 0.129 0.000 2.081 112 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 112 R C 1.810 177.985 176.300 -0.208 0.000 1.131 112 R CA 1.967 57.998 56.100 -0.115 0.000 0.960 112 R CB -0.580 29.797 30.300 0.128 0.000 0.856 112 R HN 0.155 nan 8.270 nan 0.000 0.436 113 N N -0.016 118.620 118.700 -0.107 0.000 2.416 113 N HA -0.037 4.702 4.740 -0.002 0.000 0.177 113 N C 0.852 176.246 175.510 -0.193 0.000 1.036 113 N CA 0.924 53.898 53.050 -0.127 0.000 0.901 113 N CB 0.269 38.709 38.487 -0.078 0.000 0.976 113 N HN 0.300 nan 8.380 nan 0.000 0.444 114 R N -1.823 118.538 120.500 -0.233 0.000 2.521 114 R HA 0.338 4.677 4.340 -0.002 0.000 0.289 114 R C 0.809 177.011 176.300 -0.162 0.000 0.936 114 R CA -0.006 55.924 56.100 -0.284 0.000 1.089 114 R CB 0.500 30.442 30.300 -0.597 0.000 1.348 114 R HN 0.109 nan 8.270 nan 0.000 0.536 115 c N 0.449 118.874 118.600 -0.291 0.000 2.553 115 c HA 0.181 4.749 4.570 -0.002 0.000 0.447 115 c C 0.946 174.724 174.090 -0.521 0.000 1.351 115 c CA -0.412 55.734 56.329 -0.305 0.000 2.354 115 c CB 0.184 42.481 42.510 -0.354 0.000 2.905 115 c HN 0.266 nan 8.230 nan 0.000 0.554 116 K N 1.295 121.071 120.400 -1.039 0.000 2.491 116 K HA 0.293 4.612 4.320 -0.002 0.000 0.279 116 K C 1.174 177.558 176.600 -0.359 0.000 1.026 116 K CA 1.302 57.027 56.287 -0.937 0.000 1.070 116 K CB -0.176 31.604 32.500 -1.200 0.000 0.887 116 K HN 0.659 nan 8.250 nan 0.000 0.481 117 G N 2.528 111.225 108.800 -0.172 0.000 2.212 117 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.266 117 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.266 117 G C 0.278 175.155 174.900 -0.038 0.000 0.978 117 G CA 0.785 45.842 45.100 -0.072 0.000 0.632 117 G HN 0.874 nan 8.290 nan 0.000 0.537 118 T N -1.964 112.569 114.554 -0.035 0.000 2.810 118 T HA 0.499 4.848 4.350 -0.002 0.000 0.277 118 T C 0.152 174.890 174.700 0.064 0.000 0.973 118 T CA 0.337 62.450 62.100 0.022 0.000 0.949 118 T CB 1.651 70.555 68.868 0.060 0.000 1.075 118 T HN 0.112 nan 8.240 nan 0.000 0.537 119 D N 1.003 121.444 120.400 0.067 0.000 2.545 119 D HA 0.095 4.734 4.640 -0.002 0.000 0.227 119 D C 1.553 177.927 176.300 0.124 0.000 1.150 119 D CA -0.406 53.634 54.000 0.067 0.000 1.046 119 D CB -0.532 40.281 40.800 0.022 0.000 1.098 119 D HN 0.508 nan 8.370 nan 0.000 0.502 120 V N 1.041 121.072 119.914 0.196 0.000 2.913 120 V HA -0.150 3.969 4.120 -0.002 0.000 0.260 120 V C 1.991 178.272 176.094 0.313 0.000 1.098 120 V CA 1.014 63.529 62.300 0.359 0.000 1.121 120 V CB -0.437 31.573 31.823 0.311 0.000 0.714 120 V HN 0.415 nan 8.190 nan 0.000 0.487 121 Q N 1.234 121.135 119.800 0.168 0.000 2.224 121 Q HA -0.138 4.201 4.340 -0.002 0.000 0.203 121 Q C 2.202 178.250 176.000 0.080 0.000 0.970 121 Q CA 1.863 57.742 55.803 0.128 0.000 0.865 121 Q CB -0.290 28.495 28.738 0.079 0.000 0.922 121 Q HN 0.737 nan 8.270 nan 0.000 0.445 122 A N -0.057 122.759 122.820 -0.006 0.000 1.986 122 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 122 A C 1.584 179.051 177.584 -0.196 0.000 1.171 122 A CA 1.363 53.306 52.037 -0.157 0.000 0.640 122 A CB -1.236 17.582 19.000 -0.303 0.000 0.811 122 A HN 0.593 nan 8.150 nan 0.000 0.451 123 W N -0.064 121.271 121.300 0.058 0.000 2.525 123 W HA 0.061 4.721 4.660 0.000 0.000 0.259 123 W C 1.690 178.241 176.519 0.052 0.000 1.253 123 W CA 0.902 58.286 57.345 0.066 0.000 1.262 123 W CB -0.174 29.334 29.460 0.081 0.000 1.122 123 W HN 0.534 nan 8.180 nan 0.000 0.607 124 I N -2.238 118.457 120.570 0.209 0.000 4.082 124 I HA 0.342 4.511 4.170 -0.002 0.000 0.337 124 I C 1.017 177.178 176.117 0.073 0.000 1.352 124 I CA -0.626 60.755 61.300 0.135 0.000 1.097 124 I CB -0.301 37.776 38.000 0.129 0.000 1.048 124 I HN -0.336 nan 8.210 nan 0.000 0.393 125 R N 2.195 122.720 120.500 0.043 0.000 2.538 125 R HA 0.300 4.639 4.340 -0.002 0.000 0.282 125 R C 1.321 177.628 176.300 0.011 0.000 1.009 125 R CA 1.614 57.721 56.100 0.012 0.000 1.063 125 R CB 0.220 30.505 30.300 -0.024 0.000 0.945 125 R HN 0.590 nan 8.270 nan 0.000 0.414 126 G N 2.616 111.424 108.800 0.012 0.000 2.225 126 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 126 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 126 G C 0.042 174.952 174.900 0.016 0.000 0.988 126 G CA 0.091 45.197 45.100 0.010 0.000 0.625 126 G HN 0.689 nan 8.290 nan 0.000 0.527 127 c N 1.152 119.767 118.600 0.024 0.000 2.536 127 c HA 0.612 5.181 4.570 -0.002 0.000 0.396 127 c C 1.224 175.326 174.090 0.020 0.000 1.279 127 c CA -0.662 55.681 56.329 0.024 0.000 2.148 127 c CB 0.756 43.285 42.510 0.032 0.000 2.584 127 c HN 0.550 nan 8.230 nan 0.000 0.579 128 R N 2.371 122.880 120.500 0.016 0.000 2.309 128 R HA 0.542 4.881 4.340 -0.002 0.000 0.331 128 R C -0.838 175.470 176.300 0.013 0.000 1.116 128 R CA 0.068 56.176 56.100 0.013 0.000 0.970 128 R CB -0.116 30.190 30.300 0.010 0.000 1.024 128 R HN 0.732 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502