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 2dqi_1_Y 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 0.000 176.616 176.600 0.027 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 2 V N 4.753 124.662 119.914 -0.008 0.000 2.350 2 V HA 0.449 4.569 4.120 0.000 0.000 0.285 2 V C -0.467 175.657 176.094 0.051 0.000 1.014 2 V CA -0.651 61.711 62.300 0.103 0.000 0.831 2 V CB 0.572 32.455 31.823 0.099 0.000 1.000 2 V HN 0.561 nan 8.190 nan 0.000 0.433 3 F N 2.416 122.373 119.950 0.012 0.000 2.410 3 F HA 0.588 5.115 4.527 0.000 0.000 0.334 3 F C 1.293 176.978 175.800 -0.192 0.000 1.134 3 F CA 0.403 58.336 58.000 -0.112 0.000 1.227 3 F CB 0.786 39.657 39.000 -0.215 0.000 1.194 3 F HN 0.533 nan 8.300 nan 0.000 0.571 4 G N 1.312 110.107 108.800 -0.009 0.000 2.425 4 G HA2 0.280 4.241 3.960 0.000 0.000 0.302 4 G HA3 0.280 4.241 3.960 0.000 0.000 0.302 4 G C 0.697 175.421 174.900 -0.293 0.000 1.159 4 G CA -0.615 44.438 45.100 -0.079 0.000 0.865 4 G HN 0.755 nan 8.290 nan 0.000 0.515 5 R N 0.336 120.666 120.500 -0.283 0.000 2.122 5 R HA -0.191 4.149 4.340 0.000 0.000 0.236 5 R C 2.420 178.620 176.300 -0.165 0.000 1.129 5 R CA 2.532 58.454 56.100 -0.298 0.000 0.925 5 R CB -0.808 29.558 30.300 0.110 0.000 0.850 5 R HN 0.552 nan 8.270 nan 0.000 0.431 6 c N 0.604 119.175 118.600 -0.049 0.000 2.413 6 c HA -0.078 4.492 4.570 0.000 0.000 0.277 6 c C 2.596 176.676 174.090 -0.016 0.000 1.265 6 c CA 1.053 57.374 56.329 -0.014 0.000 1.752 6 c CB -0.992 41.521 42.510 0.005 0.000 1.998 6 c HN 0.690 nan 8.230 nan 0.000 0.489 7 E N 0.540 120.733 120.200 -0.012 0.000 2.085 7 E HA -0.252 4.098 4.350 0.000 0.000 0.194 7 E C 2.027 178.684 176.600 0.096 0.000 0.994 7 E CA 1.241 57.679 56.400 0.063 0.000 0.801 7 E CB -0.210 29.548 29.700 0.097 0.000 0.743 7 E HN 0.523 nan 8.360 nan 0.000 0.453 8 L N 0.650 121.853 121.223 -0.033 0.000 2.109 8 L HA 0.040 4.380 4.340 0.000 0.000 0.207 8 L C 2.242 179.004 176.870 -0.180 0.000 1.086 8 L CA 1.895 56.569 54.840 -0.276 0.000 0.760 8 L CB -0.573 41.138 42.059 -0.580 0.000 0.910 8 L HN 0.195 nan 8.230 nan 0.000 0.437 9 A N -0.348 122.414 122.820 -0.097 0.000 1.902 9 A HA -0.121 4.199 4.320 0.000 0.000 0.217 9 A C 2.441 180.020 177.584 -0.008 0.000 1.181 9 A CA 1.800 53.825 52.037 -0.020 0.000 0.623 9 A CB -1.095 17.924 19.000 0.032 0.000 0.818 9 A HN 0.548 nan 8.150 nan 0.000 0.443 10 A N -0.308 122.513 122.820 0.001 0.000 1.898 10 A HA 0.235 4.555 4.320 0.000 0.000 0.216 10 A C 2.492 180.090 177.584 0.022 0.000 1.181 10 A CA 1.880 53.927 52.037 0.016 0.000 0.620 10 A CB -0.945 18.070 19.000 0.026 0.000 0.819 10 A HN 1.003 nan 8.150 nan 0.000 0.442 11 A N -0.323 122.512 122.820 0.026 0.000 1.877 11 A HA -0.123 4.198 4.320 0.000 0.000 0.216 11 A C 2.256 179.875 177.584 0.059 0.000 1.186 11 A CA 1.813 53.892 52.037 0.071 0.000 0.620 11 A CB -0.557 18.469 19.000 0.043 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 M N -0.892 118.668 119.600 -0.067 0.000 2.229 12 M HA -0.127 4.354 4.480 0.000 0.000 0.264 12 M C 2.252 178.515 176.300 -0.062 0.000 1.063 12 M CA 1.740 56.976 55.300 -0.107 0.000 1.114 12 M CB -0.295 32.214 32.600 -0.152 0.000 1.387 12 M HN 0.465 nan 8.290 nan 0.000 0.420 13 K N 0.723 121.108 120.400 -0.024 0.000 2.026 13 K HA -0.194 4.126 4.320 0.000 0.000 0.208 13 K C 2.116 178.699 176.600 -0.029 0.000 1.048 13 K CA 1.464 57.742 56.287 -0.014 0.000 0.929 13 K CB -0.062 32.442 32.500 0.007 0.000 0.713 13 K HN 0.145 nan 8.250 nan 0.000 0.439 14 R N -0.259 120.225 120.500 -0.026 0.000 2.120 14 R HA -0.115 4.225 4.340 0.000 0.000 0.234 14 R C 1.501 177.694 176.300 -0.177 0.000 1.123 14 R CA 1.377 57.427 56.100 -0.084 0.000 0.975 14 R CB -0.085 30.170 30.300 -0.074 0.000 0.866 14 R HN 0.362 nan 8.270 nan 0.000 0.446 15 H N -0.900 118.097 119.070 -0.122 0.000 2.555 15 H HA 0.111 4.668 4.556 0.000 0.000 0.283 15 H C 0.502 175.705 175.328 -0.209 0.000 1.037 15 H CA 0.731 56.681 56.048 -0.164 0.000 1.169 15 H CB 0.347 29.987 29.762 -0.204 0.000 1.375 15 H HN 0.540 nan 8.280 nan 0.000 0.582 16 G N 1.425 110.166 108.800 -0.098 0.000 2.273 16 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 16 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 16 G C 0.836 175.642 174.900 -0.156 0.000 1.047 16 G CA 0.283 45.327 45.100 -0.094 0.000 0.869 16 G HN 0.461 nan 8.290 nan 0.000 0.502 17 L N -0.726 120.361 121.223 -0.227 0.000 2.616 17 L HA 0.218 4.559 4.340 0.000 0.000 0.229 17 L C 1.120 177.958 176.870 -0.052 0.000 1.110 17 L CA -0.084 54.514 54.840 -0.403 0.000 0.884 17 L CB 0.280 41.827 42.059 -0.853 0.000 1.115 17 L HN 0.246 nan 8.230 nan 0.000 0.481 18 D N 1.233 121.659 120.400 0.042 0.000 2.346 18 D HA -0.003 4.637 4.640 0.000 0.000 0.260 18 D C 0.516 176.919 176.300 0.172 0.000 1.252 18 D CA 0.326 54.409 54.000 0.138 0.000 0.895 18 D CB 0.164 41.018 40.800 0.091 0.000 1.097 18 D HN 0.067 nan 8.370 nan 0.000 0.489 19 N N 2.996 121.843 118.700 0.245 0.000 2.780 19 N HA -0.281 4.460 4.740 0.000 0.000 0.248 19 N C -1.520 174.125 175.510 0.226 0.000 1.102 19 N CA 0.272 53.447 53.050 0.208 0.000 0.697 19 N CB -1.944 36.614 38.487 0.118 0.000 1.028 19 N HN 0.458 nan 8.380 nan 0.000 0.554 20 Y N 1.799 122.229 120.300 0.217 0.000 2.404 20 Y HA 0.389 4.940 4.550 0.000 0.000 0.344 20 Y C 0.607 176.675 175.900 0.279 0.000 0.995 20 Y CA -0.366 57.838 58.100 0.174 0.000 1.201 20 Y CB 0.533 39.035 38.460 0.070 0.000 1.151 20 Y HN 0.173 nan 8.280 nan 0.000 0.517 21 R N 4.503 124.815 120.500 -0.313 0.000 3.251 21 R HA -0.206 4.134 4.340 0.000 0.000 0.249 21 R C 1.003 177.306 176.300 0.005 0.000 0.949 21 R CA 0.919 56.918 56.100 -0.167 0.000 0.645 21 R CB -2.231 27.969 30.300 -0.167 0.000 1.065 21 R HN 1.399 nan 8.270 nan 0.000 0.452 22 G N -1.611 107.169 108.800 -0.033 0.000 2.184 22 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 22 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 22 G C -0.273 174.503 174.900 -0.208 0.000 0.975 22 G CA 0.606 45.623 45.100 -0.137 0.000 0.642 22 G HN 0.429 nan 8.290 nan 0.000 0.536 23 Y N 2.127 122.513 120.300 0.144 0.000 2.342 23 Y HA 0.545 5.096 4.550 0.001 0.000 0.338 23 Y C 1.103 177.146 175.900 0.238 0.000 0.965 23 Y CA -0.394 57.789 58.100 0.138 0.000 1.159 23 Y CB 1.390 39.878 38.460 0.046 0.000 1.157 23 Y HN 0.358 nan 8.280 nan 0.000 0.486 24 S N 2.347 118.217 115.700 0.282 0.000 2.584 24 S HA 0.019 4.489 4.470 0.000 0.000 0.270 24 S C 1.174 175.974 174.600 0.334 0.000 1.346 24 S CA -0.746 57.609 58.200 0.259 0.000 1.018 24 S CB 0.836 64.144 63.200 0.179 0.000 0.899 24 S HN 0.760 nan 8.310 nan 0.000 0.542 25 L N 2.663 124.069 121.223 0.305 0.000 2.043 25 L HA 0.014 4.354 4.340 0.000 0.000 0.212 25 L C 2.459 179.504 176.870 0.292 0.000 1.075 25 L CA 2.508 57.543 54.840 0.325 0.000 0.752 25 L CB -1.520 40.657 42.059 0.197 0.000 0.891 25 L HN 1.007 nan 8.230 nan 0.000 0.432 26 G N -0.964 107.982 108.800 0.243 0.000 2.450 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 26 G C 1.497 176.506 174.900 0.182 0.000 1.130 26 G CA 0.878 46.134 45.100 0.260 0.000 0.760 26 G HN 0.493 nan 8.290 nan 0.000 0.557 27 N N 0.184 118.959 118.700 0.124 0.000 2.120 27 N HA -0.115 4.625 4.740 0.000 0.000 0.188 27 N C 1.973 177.318 175.510 -0.275 0.000 1.024 27 N CA 1.298 54.348 53.050 -0.001 0.000 0.852 27 N CB -0.277 38.121 38.487 -0.149 0.000 1.003 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.007 122.242 121.300 -0.109 0.000 2.418 28 W HA 0.011 4.671 4.660 0.000 0.000 0.292 28 W C 2.352 178.742 176.519 -0.214 0.000 1.213 28 W CA -0.051 57.134 57.345 -0.266 0.000 1.283 28 W CB -0.765 28.540 29.460 -0.258 0.000 1.119 28 W HN -0.203 nan 8.180 nan 0.000 0.542 29 V N -0.258 119.712 119.914 0.093 0.000 2.307 29 V HA -0.337 3.783 4.120 0.000 0.000 0.245 29 V C 2.202 178.212 176.094 -0.139 0.000 1.045 29 V CA 1.790 64.135 62.300 0.075 0.000 1.024 29 V CB -1.262 30.672 31.823 0.185 0.000 0.651 29 V HN 0.421 nan 8.190 nan 0.000 0.449 30 c N 0.373 118.717 118.600 -0.426 0.000 2.429 30 c HA -0.114 4.456 4.570 0.000 0.000 0.277 30 c C 3.091 176.913 174.090 -0.446 0.000 1.262 30 c CA 0.876 56.623 56.329 -0.971 0.000 1.733 30 c CB -1.233 40.801 42.510 -0.793 0.000 2.010 30 c HN 0.589 nan 8.230 nan 0.000 0.483 31 A N 0.421 123.124 122.820 -0.195 0.000 1.877 31 A HA 0.058 4.378 4.320 0.000 0.000 0.216 31 A C 2.497 179.950 177.584 -0.220 0.000 1.186 31 A CA 2.366 54.313 52.037 -0.151 0.000 0.620 31 A CB -1.264 17.472 19.000 -0.440 0.000 0.822 31 A HN 0.858 nan 8.150 nan 0.000 0.443 32 A N -0.159 122.532 122.820 -0.216 0.000 1.933 32 A HA -0.178 4.142 4.320 0.000 0.000 0.218 32 A C 2.061 179.437 177.584 -0.347 0.000 1.175 32 A CA 2.471 54.424 52.037 -0.140 0.000 0.628 32 A CB -0.431 18.605 19.000 0.060 0.000 0.814 32 A HN 0.496 nan 8.150 nan 0.000 0.444 33 K N -0.571 119.393 120.400 -0.726 0.000 2.009 33 K HA -0.110 4.211 4.320 0.000 0.000 0.210 33 K C 1.245 177.264 176.600 -0.968 0.000 1.049 33 K CA 1.969 57.399 56.287 -1.428 0.000 0.929 33 K CB -0.615 30.850 32.500 -1.724 0.000 0.714 33 K HN 0.381 nan 8.250 nan 0.000 0.440 34 F N 0.865 120.573 119.950 -0.402 0.000 2.664 34 F HA 0.166 4.693 4.527 0.000 0.000 0.296 34 F C 2.022 177.745 175.800 -0.128 0.000 1.125 34 F CA 0.406 58.271 58.000 -0.225 0.000 1.444 34 F CB 0.118 39.010 39.000 -0.180 0.000 1.114 34 F HN 0.061 nan 8.300 nan 0.000 0.576 35 E N -0.306 119.902 120.200 0.013 0.000 2.086 35 E HA -0.037 4.314 4.350 0.000 0.000 0.190 35 E C 1.845 178.457 176.600 0.020 0.000 0.975 35 E CA 1.532 57.967 56.400 0.058 0.000 0.813 35 E CB -0.211 29.536 29.700 0.079 0.000 0.768 35 E HN 0.376 nan 8.360 nan 0.000 0.457 36 S N -0.663 115.010 115.700 -0.045 0.000 2.787 36 S HA 0.103 4.573 4.470 0.000 0.000 0.255 36 S C 0.363 174.923 174.600 -0.067 0.000 1.051 36 S CA 0.161 58.348 58.200 -0.021 0.000 1.124 36 S CB 0.110 63.326 63.200 0.027 0.000 1.104 36 S HN 0.099 nan 8.310 nan 0.000 0.623 37 N N 1.216 119.784 118.700 -0.219 0.000 2.740 37 N HA -0.226 4.514 4.740 0.000 0.000 0.248 37 N C -0.414 175.002 175.510 -0.157 0.000 1.062 37 N CA 0.872 53.722 53.050 -0.333 0.000 0.704 37 N CB -2.383 36.012 38.487 -0.154 0.000 0.968 37 N HN 0.551 nan 8.380 nan 0.000 0.547 38 F N -3.640 116.285 119.950 -0.041 0.000 3.006 38 F HA -0.270 4.257 4.527 0.000 0.000 0.289 38 F C 0.812 176.678 175.800 0.111 0.000 0.772 38 F CA 0.771 58.785 58.000 0.024 0.000 1.162 38 F CB -2.029 37.012 39.000 0.068 0.000 1.382 38 F HN 0.480 nan 8.300 nan 0.000 0.406 39 N N 0.914 119.744 118.700 0.216 0.000 2.437 39 N HA 0.233 4.974 4.740 0.000 0.000 0.259 39 N C 1.194 176.798 175.510 0.157 0.000 0.983 39 N CA 0.733 53.887 53.050 0.174 0.000 0.937 39 N CB 1.333 39.882 38.487 0.103 0.000 1.122 39 N HN 0.223 nan 8.380 nan 0.000 0.499 40 T N 0.797 115.463 114.554 0.187 0.000 3.113 40 T HA -0.048 4.302 4.350 0.000 0.000 0.263 40 T C 1.085 175.856 174.700 0.118 0.000 1.143 40 T CA 0.955 63.151 62.100 0.160 0.000 1.090 40 T CB 0.198 69.185 68.868 0.198 0.000 0.922 40 T HN 0.336 nan 8.240 nan 0.000 0.521 41 Q N 0.767 120.628 119.800 0.101 0.000 2.356 41 Q HA 0.568 4.909 4.340 0.000 0.000 0.205 41 Q C 0.936 176.983 176.000 0.079 0.000 0.901 41 Q CA 0.080 55.936 55.803 0.087 0.000 0.938 41 Q CB 0.084 28.863 28.738 0.068 0.000 1.081 41 Q HN 0.721 nan 8.270 nan 0.000 0.517 42 A N 0.571 123.435 122.820 0.073 0.000 2.584 42 A HA 0.219 4.539 4.320 0.000 0.000 0.239 42 A C -0.213 177.386 177.584 0.025 0.000 1.043 42 A CA 0.793 52.858 52.037 0.046 0.000 0.756 42 A CB 0.038 19.066 19.000 0.047 0.000 0.963 42 A HN 0.145 nan 8.150 nan 0.000 0.511 43 T N 3.438 117.977 114.554 -0.026 0.000 3.143 43 T HA 0.467 4.817 4.350 0.000 0.000 0.312 43 T C -1.054 173.563 174.700 -0.138 0.000 0.986 43 T CA -0.538 61.482 62.100 -0.134 0.000 1.024 43 T CB 0.885 69.690 68.868 -0.106 0.000 1.030 43 T HN 0.723 nan 8.240 nan 0.000 0.448 44 N N 1.830 120.422 118.700 -0.181 0.000 2.410 44 N HA 0.382 5.122 4.740 0.000 0.000 0.287 44 N C -0.588 174.845 175.510 -0.128 0.000 1.044 44 N CA -0.921 52.062 53.050 -0.111 0.000 0.881 44 N CB 1.657 40.115 38.487 -0.049 0.000 1.405 44 N HN 0.281 nan 8.380 nan 0.000 0.490 45 R N 1.632 122.076 120.500 -0.094 0.000 2.490 45 R HA 0.325 4.666 4.340 0.000 0.000 0.280 45 R C -0.242 176.041 176.300 -0.028 0.000 1.077 45 R CA -0.330 55.731 56.100 -0.066 0.000 1.065 45 R CB 0.492 30.768 30.300 -0.041 0.000 1.003 45 R HN 0.564 nan 8.270 nan 0.000 0.470 46 N N 0.124 118.818 118.700 -0.010 0.000 2.483 46 N HA 0.154 4.894 4.740 0.000 0.000 0.285 46 N C 0.668 176.184 175.510 0.011 0.000 1.210 46 N CA -0.458 52.598 53.050 0.010 0.000 0.931 46 N CB 1.299 39.804 38.487 0.030 0.000 1.220 46 N HN 0.348 nan 8.380 nan 0.000 0.542 47 T N 0.060 114.624 114.554 0.016 0.000 2.788 47 T HA -0.157 4.193 4.350 0.000 0.000 0.268 47 T C 0.936 175.643 174.700 0.013 0.000 1.044 47 T CA 1.405 63.513 62.100 0.014 0.000 1.139 47 T CB -0.321 68.557 68.868 0.017 0.000 0.867 47 T HN 0.642 nan 8.240 nan 0.000 0.454 48 D N 0.571 120.982 120.400 0.019 0.000 2.352 48 D HA 0.158 4.798 4.640 0.000 0.000 0.232 48 D C 1.459 177.757 176.300 -0.002 0.000 1.055 48 D CA 0.735 54.742 54.000 0.012 0.000 0.891 48 D CB -0.722 40.093 40.800 0.025 0.000 0.897 48 D HN 0.487 nan 8.370 nan 0.000 0.529 49 G N -0.070 108.731 108.800 0.002 0.000 2.175 49 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 49 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 49 G C 0.425 175.328 174.900 0.005 0.000 0.982 49 G CA 0.470 45.569 45.100 -0.002 0.000 0.641 49 G HN 0.832 nan 8.290 nan 0.000 0.527 50 S N -0.746 114.962 115.700 0.013 0.000 2.707 50 S HA 0.849 5.319 4.470 0.000 0.000 0.276 50 S C -0.136 174.487 174.600 0.038 0.000 1.179 50 S CA 0.511 58.733 58.200 0.038 0.000 0.992 50 S CB 2.379 65.608 63.200 0.047 0.000 1.030 50 S HN 0.734 nan 8.310 nan 0.000 0.554 51 T N 1.200 115.794 114.554 0.066 0.000 2.933 51 T HA 0.470 4.820 4.350 0.000 0.000 0.305 51 T C -1.887 172.758 174.700 -0.091 0.000 1.092 51 T CA -0.678 61.370 62.100 -0.086 0.000 1.008 51 T CB 1.520 70.244 68.868 -0.240 0.000 1.102 51 T HN 0.615 nan 8.240 nan 0.000 0.469 52 D N 1.666 121.961 120.400 -0.176 0.000 2.198 52 D HA 0.449 5.089 4.640 0.000 0.000 0.245 52 D C -0.929 175.264 176.300 -0.179 0.000 1.079 52 D CA 0.028 54.015 54.000 -0.022 0.000 0.854 52 D CB 0.850 41.678 40.800 0.046 0.000 1.148 52 D HN 0.381 nan 8.370 nan 0.000 0.456 53 Y N 0.509 120.873 120.300 0.107 0.000 2.393 53 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 53 Y C 1.141 177.095 175.900 0.090 0.000 0.988 53 Y CA -0.548 57.605 58.100 0.089 0.000 1.078 53 Y CB 2.058 40.566 38.460 0.080 0.000 1.203 53 Y HN 0.618 nan 8.280 nan 0.000 0.453 54 G N 1.585 110.517 108.800 0.220 0.000 2.760 54 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 54 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 54 G C 0.394 175.361 174.900 0.113 0.000 1.359 54 G CA -0.196 44.997 45.100 0.155 0.000 0.861 54 G HN 0.802 nan 8.290 nan 0.000 0.541 55 I N -0.323 120.297 120.570 0.083 0.000 2.315 55 I HA -0.017 4.154 4.170 0.000 0.000 0.251 55 I C 1.927 178.055 176.117 0.020 0.000 1.125 55 I CA 1.984 63.312 61.300 0.047 0.000 1.392 55 I CB -0.135 37.860 38.000 -0.009 0.000 1.065 55 I HN 0.411 nan 8.210 nan 0.000 0.424 56 L N 0.569 121.824 121.223 0.054 0.000 3.066 56 L HA 0.242 4.582 4.340 0.000 0.000 0.265 56 L C 0.003 177.062 176.870 0.316 0.000 1.232 56 L CA -0.240 54.652 54.840 0.088 0.000 1.031 56 L CB 0.032 42.112 42.059 0.036 0.000 1.379 56 L HN 0.129 nan 8.230 nan 0.000 0.563 57 Q N 1.250 121.184 119.800 0.225 0.000 2.431 57 Q HA -0.191 4.150 4.340 0.000 0.000 0.344 57 Q C -0.081 176.079 176.000 0.266 0.000 1.384 57 Q CA 1.023 56.963 55.803 0.229 0.000 0.984 57 Q CB -1.571 27.291 28.738 0.208 0.000 1.204 57 Q HN 0.525 nan 8.270 nan 0.000 0.392 58 I N 1.067 121.801 120.570 0.274 0.000 2.533 58 I HA -0.023 4.147 4.170 0.000 0.000 0.284 58 I C 1.124 177.455 176.117 0.356 0.000 1.109 58 I CA -0.093 61.363 61.300 0.260 0.000 1.412 58 I CB 0.365 38.499 38.000 0.225 0.000 1.396 58 I HN 0.166 nan 8.210 nan 0.000 0.543 59 N N 3.520 122.471 118.700 0.417 0.000 2.520 59 N HA 0.008 4.748 4.740 0.000 0.000 0.273 59 N C 1.051 176.780 175.510 0.365 0.000 1.155 59 N CA -0.021 53.271 53.050 0.404 0.000 0.967 59 N CB 0.956 39.700 38.487 0.428 0.000 1.092 59 N HN 0.596 nan 8.380 nan 0.000 0.457 60 S N 2.958 118.834 115.700 0.294 0.000 2.561 60 S HA -0.042 4.428 4.470 0.000 0.000 0.225 60 S C 1.625 176.241 174.600 0.027 0.000 0.977 60 S CA 0.244 58.559 58.200 0.192 0.000 0.926 60 S CB -0.095 63.268 63.200 0.272 0.000 0.769 60 S HN 0.717 nan 8.310 nan 0.000 0.533 61 R N -0.694 119.783 120.500 -0.039 0.000 2.156 61 R HA 0.158 4.498 4.340 0.000 0.000 0.207 61 R C 1.115 177.067 176.300 -0.579 0.000 1.040 61 R CA 0.769 56.677 56.100 -0.320 0.000 1.013 61 R CB -0.011 30.050 30.300 -0.397 0.000 0.931 61 R HN 0.561 nan 8.270 nan 0.000 0.465 62 W N -1.675 119.447 121.300 -0.298 0.000 2.893 62 W HA 0.243 4.903 4.660 0.001 0.000 0.253 62 W C 1.253 177.268 176.519 -0.840 0.000 1.171 62 W CA -0.535 56.396 57.345 -0.690 0.000 1.480 62 W CB -0.171 28.641 29.460 -1.080 0.000 0.963 62 W HN 0.002 nan 8.180 nan 0.000 0.637 63 W N -0.142 121.276 121.300 0.197 0.000 2.699 63 W HA 0.203 4.864 4.660 0.000 0.000 0.267 63 W C 0.882 177.435 176.519 0.057 0.000 1.182 63 W CA 0.300 57.710 57.345 0.109 0.000 1.453 63 W CB -0.589 28.922 29.460 0.085 0.000 1.054 63 W HN -0.333 nan 8.180 nan 0.000 0.595 64 c N 0.023 118.760 118.600 0.228 0.000 2.848 64 c HA 0.686 5.256 4.570 0.000 0.000 0.317 64 c C -0.409 173.691 174.090 0.016 0.000 1.260 64 c CA -1.301 55.086 56.329 0.097 0.000 1.656 64 c CB 0.911 43.453 42.510 0.055 0.000 2.174 64 c HN 0.219 nan 8.230 nan 0.000 0.479 65 N N 0.891 119.572 118.700 -0.030 0.000 2.425 65 N HA 0.419 5.159 4.740 0.000 0.000 0.268 65 N C 0.017 175.477 175.510 -0.084 0.000 0.991 65 N CA -0.143 52.878 53.050 -0.049 0.000 0.931 65 N CB 1.033 39.495 38.487 -0.042 0.000 1.130 65 N HN 0.856 nan 8.380 nan 0.000 0.493 66 D N 2.099 122.463 120.400 -0.060 0.000 2.431 66 D HA 0.188 4.828 4.640 0.000 0.000 0.213 66 D C 1.110 177.401 176.300 -0.014 0.000 1.130 66 D CA 0.101 54.065 54.000 -0.060 0.000 0.834 66 D CB -0.442 40.370 40.800 0.021 0.000 0.985 66 D HN 0.688 nan 8.370 nan 0.000 0.504 67 G N 2.123 110.909 108.800 -0.022 0.000 2.186 67 G HA2 -0.411 3.549 3.960 0.000 0.000 0.266 67 G HA3 -0.411 3.549 3.960 0.000 0.000 0.266 67 G C 0.966 175.861 174.900 -0.008 0.000 0.982 67 G CA 0.814 45.903 45.100 -0.018 0.000 0.670 67 G HN 0.662 nan 8.290 nan 0.000 0.533 68 R N -1.059 119.444 120.500 0.005 0.000 2.566 68 R HA 0.338 4.678 4.340 0.000 0.000 0.388 68 R C -0.286 176.015 176.300 0.002 0.000 0.989 68 R CA 0.279 56.384 56.100 0.008 0.000 1.164 68 R CB 0.232 30.548 30.300 0.027 0.000 1.459 68 R HN 0.204 nan 8.270 nan 0.000 0.553 69 T N 2.968 117.515 114.554 -0.012 0.000 2.794 69 T HA 0.417 4.767 4.350 0.000 0.000 0.280 69 T C -2.612 172.044 174.700 -0.073 0.000 0.987 69 T CA -1.586 60.495 62.100 -0.032 0.000 0.993 69 T CB 2.055 70.908 68.868 -0.026 0.000 0.939 69 T HN -0.017 nan 8.240 nan 0.000 0.449 70 P HA 0.306 nan 4.420 nan 0.000 0.267 70 P C 0.829 178.029 177.300 -0.167 0.000 1.205 70 P CA 0.393 63.431 63.100 -0.102 0.000 0.765 70 P CB 0.325 31.976 31.700 -0.081 0.000 0.828 71 G N 2.090 110.788 108.800 -0.170 0.000 2.323 71 G HA2 -0.250 3.710 3.960 0.000 0.000 0.292 71 G HA3 -0.250 3.710 3.960 0.000 0.000 0.292 71 G C 0.380 175.083 174.900 -0.329 0.000 1.040 71 G CA 0.247 45.204 45.100 -0.239 0.000 0.942 71 G HN 0.725 nan 8.290 nan 0.000 0.506 72 S N -1.098 114.455 115.700 -0.245 0.000 2.549 72 S HA 0.462 4.932 4.470 0.000 0.000 0.283 72 S C 1.597 176.054 174.600 -0.239 0.000 1.320 72 S CA 0.171 58.222 58.200 -0.247 0.000 1.058 72 S CB 0.648 63.761 63.200 -0.146 0.000 0.882 72 S HN 0.514 nan 8.310 nan 0.000 0.498 73 R N 2.880 123.217 120.500 -0.272 0.000 2.316 73 R HA 0.236 4.576 4.340 0.000 0.000 0.201 73 R C 0.431 176.661 176.300 -0.116 0.000 0.888 73 R CA 0.228 56.210 56.100 -0.196 0.000 1.041 73 R CB -0.224 29.945 30.300 -0.219 0.000 1.115 73 R HN 0.945 nan 8.270 nan 0.000 0.559 74 N N 1.559 120.197 118.700 -0.104 0.000 2.699 74 N HA -0.197 4.543 4.740 0.000 0.000 0.256 74 N C 0.508 176.031 175.510 0.022 0.000 0.993 74 N CA -0.363 52.674 53.050 -0.023 0.000 0.759 74 N CB -0.482 37.993 38.487 -0.019 0.000 0.906 74 N HN 0.236 nan 8.380 nan 0.000 0.541 75 L N -0.848 120.382 121.223 0.012 0.000 2.127 75 L HA -0.219 4.121 4.340 0.000 0.000 0.211 75 L C 2.120 179.125 176.870 0.225 0.000 1.089 75 L CA 1.262 56.159 54.840 0.096 0.000 0.757 75 L CB -0.183 41.878 42.059 0.004 0.000 0.899 75 L HN 0.587 nan 8.230 nan 0.000 0.434 76 c N -0.390 118.382 118.600 0.287 0.000 2.626 76 c HA 0.104 4.674 4.570 0.000 0.000 0.266 76 c C 1.294 175.456 174.090 0.121 0.000 1.317 76 c CA -0.490 55.972 56.329 0.221 0.000 1.716 76 c CB -1.957 40.694 42.510 0.235 0.000 1.819 76 c HN 0.698 nan 8.230 nan 0.000 0.578 77 N N 0.881 119.637 118.700 0.093 0.000 2.669 77 N HA -0.222 4.519 4.740 0.000 0.000 0.266 77 N C -0.764 174.769 175.510 0.038 0.000 1.024 77 N CA 0.688 53.769 53.050 0.051 0.000 0.766 77 N CB -0.991 37.522 38.487 0.044 0.000 0.898 77 N HN 0.722 nan 8.380 nan 0.000 0.548 78 I N -0.204 120.387 120.570 0.034 0.000 2.842 78 I HA 0.450 4.620 4.170 0.000 0.000 0.297 78 I C -2.550 173.561 176.117 -0.010 0.000 1.380 78 I CA -2.027 59.281 61.300 0.014 0.000 1.018 78 I CB 2.287 40.301 38.000 0.023 0.000 1.311 78 I HN -0.075 nan 8.210 nan 0.000 0.439 79 P HA 0.134 nan 4.420 nan 0.000 0.276 79 P C 0.621 177.842 177.300 -0.131 0.000 1.230 79 P CA -0.094 62.960 63.100 -0.076 0.000 0.776 79 P CB 1.128 32.789 31.700 -0.064 0.000 0.888 80 c N 2.230 120.682 118.600 -0.246 0.000 2.403 80 c HA -0.147 4.423 4.570 0.000 0.000 0.279 80 c C 2.958 176.795 174.090 -0.423 0.000 1.269 80 c CA 1.918 57.964 56.329 -0.473 0.000 1.774 80 c CB -1.911 39.925 42.510 -1.125 0.000 1.993 80 c HN 0.714 nan 8.230 nan 0.000 0.496 81 S N 1.504 117.022 115.700 -0.303 0.000 2.442 81 S HA -0.058 4.412 4.470 0.000 0.000 0.236 81 S C 1.689 176.251 174.600 -0.064 0.000 1.007 81 S CA 1.287 59.401 58.200 -0.143 0.000 0.965 81 S CB -0.394 62.756 63.200 -0.084 0.000 0.773 81 S HN 0.669 nan 8.310 nan 0.000 0.504 82 A N 0.775 123.555 122.820 -0.066 0.000 2.238 82 A HA 0.479 4.799 4.320 0.000 0.000 0.208 82 A C 1.632 179.212 177.584 -0.007 0.000 1.177 82 A CA 0.121 52.142 52.037 -0.025 0.000 0.804 82 A CB -0.400 18.586 19.000 -0.023 0.000 0.823 82 A HN 0.562 nan 8.150 nan 0.000 0.482 83 L N -0.536 120.683 121.223 -0.006 0.000 2.791 83 L HA 0.288 4.628 4.340 0.000 0.000 0.239 83 L C 0.543 177.456 176.870 0.071 0.000 1.203 83 L CA 0.048 54.907 54.840 0.033 0.000 1.002 83 L CB 0.129 42.220 42.059 0.053 0.000 1.295 83 L HN 0.290 nan 8.230 nan 0.000 0.504 84 L N -1.320 119.943 121.223 0.067 0.000 2.910 84 L HA 0.218 4.558 4.340 0.000 0.000 0.252 84 L C 1.071 177.984 176.870 0.071 0.000 1.195 84 L CA -0.006 54.888 54.840 0.091 0.000 1.003 84 L CB 0.619 42.743 42.059 0.108 0.000 1.328 84 L HN 0.126 nan 8.230 nan 0.000 0.540 85 S N -1.031 114.702 115.700 0.055 0.000 2.614 85 S HA 0.154 4.624 4.470 0.000 0.000 0.265 85 S C 1.389 176.032 174.600 0.071 0.000 1.303 85 S CA -0.306 57.924 58.200 0.050 0.000 1.000 85 S CB 1.543 64.764 63.200 0.036 0.000 0.935 85 S HN 0.189 nan 8.310 nan 0.000 0.551 86 S N 1.208 116.944 115.700 0.060 0.000 2.453 86 S HA -0.002 4.468 4.470 0.000 0.000 0.231 86 S C 0.438 175.115 174.600 0.128 0.000 1.005 86 S CA 0.393 58.637 58.200 0.073 0.000 0.949 86 S CB -0.263 62.933 63.200 -0.006 0.000 0.774 86 S HN 0.799 nan 8.310 nan 0.000 0.510 87 D N 1.887 122.337 120.400 0.084 0.000 2.325 87 D HA 0.078 4.718 4.640 0.000 0.000 0.251 87 D C 1.088 177.403 176.300 0.025 0.000 1.196 87 D CA -0.319 53.729 54.000 0.079 0.000 0.866 87 D CB 0.550 41.385 40.800 0.057 0.000 1.101 87 D HN 0.340 nan 8.370 nan 0.000 0.476 88 I N 0.985 121.522 120.570 -0.055 0.000 3.444 88 I HA -0.061 4.109 4.170 0.000 0.000 0.287 88 I C 1.350 177.264 176.117 -0.338 0.000 1.302 88 I CA -0.137 61.027 61.300 -0.228 0.000 1.368 88 I CB -0.284 37.477 38.000 -0.399 0.000 1.048 88 I HN 0.099 nan 8.210 nan 0.000 0.487 89 T N 2.154 116.576 114.554 -0.221 0.000 2.592 89 T HA -0.293 4.057 4.350 0.000 0.000 0.267 89 T C 2.129 176.786 174.700 -0.072 0.000 1.060 89 T CA 2.439 64.499 62.100 -0.066 0.000 1.167 89 T CB -0.357 68.572 68.868 0.102 0.000 0.863 89 T HN 0.669 nan 8.240 nan 0.000 0.431 90 A N 0.906 123.697 122.820 -0.048 0.000 1.933 90 A HA -0.065 4.255 4.320 0.000 0.000 0.218 90 A C 2.615 180.169 177.584 -0.050 0.000 1.175 90 A CA 1.940 53.957 52.037 -0.033 0.000 0.628 90 A CB -0.741 18.253 19.000 -0.010 0.000 0.814 90 A HN 0.451 nan 8.150 nan 0.000 0.444 91 S N -0.577 115.080 115.700 -0.071 0.000 2.402 91 S HA -0.080 4.390 4.470 0.000 0.000 0.229 91 S C 1.848 176.372 174.600 -0.127 0.000 1.021 91 S CA 1.247 59.409 58.200 -0.063 0.000 0.974 91 S CB -0.266 62.901 63.200 -0.055 0.000 0.800 91 S HN 0.345 nan 8.310 nan 0.000 0.484 92 V N 2.929 122.715 119.914 -0.214 0.000 2.307 92 V HA -0.136 3.984 4.120 0.000 0.000 0.245 92 V C 2.130 178.068 176.094 -0.260 0.000 1.045 92 V CA 1.399 63.515 62.300 -0.307 0.000 1.024 92 V CB -0.716 30.895 31.823 -0.353 0.000 0.651 92 V HN 0.425 nan 8.190 nan 0.000 0.449 93 N N -0.353 118.251 118.700 -0.160 0.000 2.104 93 N HA -0.207 4.534 4.740 0.000 0.000 0.190 93 N C 1.884 177.337 175.510 -0.096 0.000 1.024 93 N CA 1.892 54.871 53.050 -0.118 0.000 0.853 93 N CB -0.788 37.667 38.487 -0.053 0.000 1.008 93 N HN 0.575 nan 8.380 nan 0.000 0.424 94 c N 0.919 119.479 118.600 -0.068 0.000 2.457 94 c HA 0.226 4.796 4.570 0.000 0.000 0.278 94 c C 2.792 176.825 174.090 -0.095 0.000 1.309 94 c CA 0.796 57.101 56.329 -0.040 0.000 1.735 94 c CB -1.188 41.328 42.510 0.010 0.000 1.992 94 c HN 0.454 nan 8.230 nan 0.000 0.493 95 A N 0.628 123.408 122.820 -0.066 0.000 1.908 95 A HA -0.202 4.118 4.320 0.000 0.000 0.218 95 A C 2.209 179.801 177.584 0.012 0.000 1.181 95 A CA 1.934 54.022 52.037 0.085 0.000 0.627 95 A CB -0.609 18.392 19.000 0.002 0.000 0.818 95 A HN 0.764 nan 8.150 nan 0.000 0.445 96 K N -0.520 119.751 120.400 -0.215 0.000 2.097 96 K HA -0.169 4.151 4.320 0.000 0.000 0.206 96 K C 2.204 178.843 176.600 0.065 0.000 1.049 96 K CA 1.670 57.815 56.287 -0.236 0.000 0.933 96 K CB -0.138 32.032 32.500 -0.551 0.000 0.717 96 K HN 0.524 nan 8.250 nan 0.000 0.442 97 K N 1.276 121.675 120.400 -0.001 0.000 2.057 97 K HA -0.082 4.238 4.320 0.000 0.000 0.206 97 K C 2.008 178.580 176.600 -0.046 0.000 1.050 97 K CA 0.954 57.269 56.287 0.047 0.000 0.935 97 K CB 0.002 32.549 32.500 0.078 0.000 0.715 97 K HN 0.031 nan 8.250 nan 0.000 0.439 98 I N 0.375 120.737 120.570 -0.346 0.000 2.127 98 I HA -0.265 3.905 4.170 0.000 0.000 0.241 98 I C 2.226 178.162 176.117 -0.302 0.000 1.075 98 I CA 1.078 61.896 61.300 -0.804 0.000 1.334 98 I CB -0.255 36.981 38.000 -1.272 0.000 1.040 98 I HN 0.057 nan 8.210 nan 0.000 0.405 99 V N -0.132 119.769 119.914 -0.021 0.000 3.078 99 V HA -0.155 3.965 4.120 0.000 0.000 0.265 99 V C 2.065 178.266 176.094 0.179 0.000 1.122 99 V CA 1.676 64.058 62.300 0.136 0.000 1.141 99 V CB -0.127 31.943 31.823 0.412 0.000 0.735 99 V HN 0.342 nan 8.190 nan 0.000 0.498 100 S N -0.319 115.482 115.700 0.167 0.000 2.603 100 S HA 0.033 4.503 4.470 0.000 0.000 0.220 100 S C 0.580 175.244 174.600 0.107 0.000 0.967 100 S CA 0.209 58.499 58.200 0.150 0.000 0.920 100 S CB -0.207 63.092 63.200 0.165 0.000 0.773 100 S HN 0.847 nan 8.310 nan 0.000 0.529 101 D N -0.070 120.387 120.400 0.094 0.000 2.348 101 D HA 0.425 5.066 4.640 0.000 0.000 0.249 101 D C 1.492 177.829 176.300 0.063 0.000 1.110 101 D CA 0.036 54.088 54.000 0.086 0.000 0.967 101 D CB 0.748 41.615 40.800 0.111 0.000 1.139 101 D HN 0.008 nan 8.370 nan 0.000 0.466 102 G N 1.113 109.941 108.800 0.047 0.000 2.501 102 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 102 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 102 G C 1.175 176.100 174.900 0.042 0.000 1.114 102 G CA 0.250 45.375 45.100 0.042 0.000 0.757 102 G HN 0.532 nan 8.290 nan 0.000 0.559 103 N N 1.064 119.777 118.700 0.021 0.000 2.494 103 N HA 0.027 4.767 4.740 0.000 0.000 0.182 103 N C 1.876 177.397 175.510 0.018 0.000 1.076 103 N CA 0.835 53.889 53.050 0.007 0.000 0.908 103 N CB 0.115 38.577 38.487 -0.043 0.000 0.967 103 N HN 0.403 nan 8.380 nan 0.000 0.449 104 G N 1.807 110.630 108.800 0.039 0.000 2.594 104 G HA2 -0.356 3.604 3.960 0.000 0.000 0.297 104 G HA3 -0.356 3.604 3.960 0.000 0.000 0.297 104 G C 0.766 175.540 174.900 -0.209 0.000 1.273 104 G CA 0.467 45.599 45.100 0.053 0.000 0.974 104 G HN 0.277 nan 8.290 nan 0.000 0.552 105 M N 1.649 120.906 119.600 -0.572 0.000 2.659 105 M HA 0.039 4.519 4.480 0.000 0.000 0.243 105 M C 1.898 177.941 176.300 -0.428 0.000 1.111 105 M CA 0.417 55.205 55.300 -0.854 0.000 1.070 105 M CB -0.330 30.881 32.600 -2.315 0.000 1.525 105 M HN 0.451 nan 8.290 nan 0.000 0.517 106 N N 0.987 119.631 118.700 -0.092 0.000 2.520 106 N HA -0.061 4.679 4.740 0.000 0.000 0.185 106 N C 1.570 177.089 175.510 0.016 0.000 1.068 106 N CA 0.917 54.062 53.050 0.160 0.000 0.911 106 N CB 0.005 38.582 38.487 0.151 0.000 0.961 106 N HN 0.359 nan 8.380 nan 0.000 0.446 107 A N 0.072 122.770 122.820 -0.203 0.000 2.067 107 A HA -0.088 4.232 4.320 0.000 0.000 0.219 107 A C 0.633 177.974 177.584 -0.406 0.000 1.158 107 A CA 0.426 52.226 52.037 -0.394 0.000 0.661 107 A CB -0.178 18.366 19.000 -0.759 0.000 0.801 107 A HN 0.270 nan 8.150 nan 0.000 0.452 108 W N 0.586 121.846 121.300 -0.066 0.000 2.317 108 W HA 0.380 5.040 4.660 0.000 0.000 0.327 108 W C 0.676 177.266 176.519 0.119 0.000 1.036 108 W CA -0.966 56.380 57.345 0.002 0.000 1.419 108 W CB 0.717 30.130 29.460 -0.077 0.000 1.253 108 W HN 0.002 nan 8.180 nan 0.000 0.392 109 V N 3.753 123.801 119.914 0.223 0.000 2.282 109 V HA -0.363 3.757 4.120 0.000 0.000 0.249 109 V C 2.352 178.536 176.094 0.151 0.000 1.057 109 V CA 2.829 65.225 62.300 0.159 0.000 1.032 109 V CB -1.111 30.770 31.823 0.096 0.000 0.645 109 V HN 0.653 nan 8.190 nan 0.000 0.447 110 A N -0.978 121.944 122.820 0.169 0.000 1.902 110 A HA -0.293 4.027 4.320 0.000 0.000 0.217 110 A C 1.964 179.594 177.584 0.077 0.000 1.181 110 A CA 2.039 54.138 52.037 0.102 0.000 0.623 110 A CB -0.956 18.137 19.000 0.154 0.000 0.818 110 A HN 0.777 nan 8.150 nan 0.000 0.443 111 W N 0.598 121.901 121.300 0.005 0.000 2.358 111 W HA -0.197 4.463 4.660 0.000 0.000 0.303 111 W C 2.349 178.829 176.519 -0.066 0.000 1.208 111 W CA 2.028 59.336 57.345 -0.061 0.000 1.274 111 W CB -0.205 29.201 29.460 -0.089 0.000 1.138 111 W HN 0.290 nan 8.180 nan 0.000 0.515 112 R N 0.295 120.865 120.500 0.117 0.000 2.096 112 R HA -0.173 4.167 4.340 0.000 0.000 0.235 112 R C 1.865 178.005 176.300 -0.268 0.000 1.127 112 R CA 2.205 58.220 56.100 -0.142 0.000 0.968 112 R CB -0.655 29.734 30.300 0.148 0.000 0.861 112 R HN 0.379 nan 8.270 nan 0.000 0.440 113 N N -0.944 117.645 118.700 -0.184 0.000 2.333 113 N HA -0.029 4.711 4.740 0.000 0.000 0.178 113 N C 1.168 176.484 175.510 -0.323 0.000 1.018 113 N CA 0.417 53.342 53.050 -0.209 0.000 0.882 113 N CB 0.290 38.691 38.487 -0.143 0.000 0.984 113 N HN 0.041 nan 8.380 nan 0.000 0.434 114 R N -0.648 119.584 120.500 -0.447 0.000 2.373 114 R HA 0.296 4.636 4.340 0.000 0.000 0.221 114 R C 0.916 176.915 176.300 -0.501 0.000 0.893 114 R CA 0.230 55.941 56.100 -0.648 0.000 1.049 114 R CB -0.160 29.282 30.300 -1.430 0.000 1.119 114 R HN 0.288 nan 8.270 nan 0.000 0.535 115 c N 0.165 118.444 118.600 -0.535 0.000 2.426 115 c HA 0.262 4.833 4.570 0.000 0.000 0.436 115 c C 1.158 174.866 174.090 -0.636 0.000 1.380 115 c CA -0.542 55.484 56.329 -0.505 0.000 2.446 115 c CB 0.334 42.499 42.510 -0.575 0.000 2.794 115 c HN 0.225 nan 8.230 nan 0.000 0.559 116 K N 1.260 120.979 120.400 -1.135 0.000 2.453 116 K HA 0.325 4.645 4.320 0.000 0.000 0.280 116 K C 1.108 177.470 176.600 -0.397 0.000 1.045 116 K CA 1.268 57.016 56.287 -0.898 0.000 1.059 116 K CB -0.214 31.615 32.500 -1.118 0.000 0.901 116 K HN 0.677 nan 8.250 nan 0.000 0.475 117 G N 2.395 111.069 108.800 -0.209 0.000 2.213 117 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 117 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 117 G C 0.204 175.059 174.900 -0.074 0.000 0.991 117 G CA 0.390 45.420 45.100 -0.116 0.000 0.629 117 G HN 0.818 nan 8.290 nan 0.000 0.517 118 T N -1.870 112.640 114.554 -0.073 0.000 2.897 118 T HA 0.550 4.900 4.350 0.000 0.000 0.278 118 T C -0.100 174.631 174.700 0.053 0.000 0.981 118 T CA 0.298 62.397 62.100 -0.002 0.000 0.973 118 T CB 1.969 70.857 68.868 0.034 0.000 1.092 118 T HN 0.055 nan 8.240 nan 0.000 0.543 119 D N 1.209 121.655 120.400 0.077 0.000 2.600 119 D HA 0.107 4.747 4.640 0.000 0.000 0.226 119 D C 1.695 178.100 176.300 0.176 0.000 1.119 119 D CA -0.400 53.654 54.000 0.090 0.000 1.051 119 D CB -0.495 40.333 40.800 0.047 0.000 1.106 119 D HN 0.510 nan 8.370 nan 0.000 0.491 120 V N 1.367 121.415 119.914 0.224 0.000 2.568 120 V HA -0.281 3.839 4.120 0.000 0.000 0.253 120 V C 2.149 178.462 176.094 0.365 0.000 1.072 120 V CA 1.648 64.171 62.300 0.372 0.000 1.084 120 V CB -0.965 31.017 31.823 0.265 0.000 0.676 120 V HN 0.351 nan 8.190 nan 0.000 0.469 121 Q N 1.461 121.390 119.800 0.214 0.000 2.234 121 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 121 Q C 2.152 178.233 176.000 0.135 0.000 0.980 121 Q CA 2.071 57.973 55.803 0.165 0.000 0.869 121 Q CB -0.792 28.009 28.738 0.105 0.000 0.912 121 Q HN 0.764 nan 8.270 nan 0.000 0.436 122 A N -0.736 122.133 122.820 0.082 0.000 2.024 122 A HA -0.175 4.146 4.320 0.000 0.000 0.220 122 A C 1.478 178.986 177.584 -0.127 0.000 1.164 122 A CA 1.310 53.305 52.037 -0.070 0.000 0.643 122 A CB -1.088 17.799 19.000 -0.189 0.000 0.806 122 A HN 0.676 nan 8.150 nan 0.000 0.451 123 W N -0.001 121.347 121.300 0.081 0.000 2.699 123 W HA 0.095 4.756 4.660 0.000 0.000 0.249 123 W C 1.620 178.185 176.519 0.076 0.000 1.280 123 W CA 0.901 58.302 57.345 0.094 0.000 1.345 123 W CB -0.163 29.372 29.460 0.124 0.000 1.128 123 W HN 0.532 nan 8.180 nan 0.000 0.642 124 I N -2.916 117.786 120.570 0.220 0.000 4.154 124 I HA 0.352 4.522 4.170 0.000 0.000 0.334 124 I C 1.035 177.200 176.117 0.080 0.000 1.371 124 I CA -0.560 60.828 61.300 0.147 0.000 1.110 124 I CB -0.251 37.836 38.000 0.145 0.000 1.085 124 I HN -0.340 nan 8.210 nan 0.000 0.398 125 R N 2.075 122.607 120.500 0.052 0.000 2.594 125 R HA 0.409 4.750 4.340 0.000 0.000 0.272 125 R C 1.107 177.410 176.300 0.006 0.000 1.074 125 R CA 1.135 57.247 56.100 0.019 0.000 1.105 125 R CB 0.639 30.936 30.300 -0.005 0.000 1.008 125 R HN 0.473 nan 8.270 nan 0.000 0.472 126 G N 1.908 110.711 108.800 0.005 0.000 2.160 126 G HA2 -0.268 3.692 3.960 0.000 0.000 0.251 126 G HA3 -0.268 3.692 3.960 0.000 0.000 0.251 126 G C -0.413 174.491 174.900 0.008 0.000 1.008 126 G CA 0.136 45.236 45.100 0.000 0.000 0.724 126 G HN 0.611 nan 8.290 nan 0.000 0.514 127 c N 0.243 118.853 118.600 0.017 0.000 2.561 127 c HA 0.774 5.344 4.570 0.000 0.000 0.319 127 c C 0.426 174.527 174.090 0.018 0.000 1.198 127 c CA -1.491 54.850 56.329 0.019 0.000 1.665 127 c CB 1.706 44.234 42.510 0.030 0.000 2.258 127 c HN 0.460 nan 8.230 nan 0.000 0.493 128 R N 2.492 123.001 120.500 0.015 0.000 2.216 128 R HA 0.682 5.022 4.340 0.000 0.000 0.332 128 R C -0.680 175.629 176.300 0.016 0.000 1.056 128 R CA 0.143 56.251 56.100 0.013 0.000 0.901 128 R CB 0.139 30.445 30.300 0.010 0.000 1.039 128 R HN 0.673 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502