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 2ec2_1_E DATA FIRST_RESID 2 DATA SEQUENCE EYKSTRHAKY LCNYHFVWIP KYRRKVLTGE VAEYTKEVLR TIAEELGcEV DATA SEQUENCE LALEVMPDHI HLFVNcPPRY APSYLANYFK GKSARLILKK FQELKKSTNG DATA SEQUENCE KLWTRSYFVS TSGNVSSETI KKYIEEQWA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.432 176.600 -0.281 0.000 1.382 2 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 2 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 3 Y N 2.466 122.693 120.300 -0.121 0.000 2.356 3 Y HA 0.455 5.004 4.550 -0.001 0.000 0.334 3 Y C 0.299 176.044 175.900 -0.258 0.000 0.958 3 Y CA -0.712 57.276 58.100 -0.187 0.000 1.196 3 Y CB 1.589 39.967 38.460 -0.136 0.000 1.137 3 Y HN 0.215 nan 8.280 nan 0.000 0.485 4 K N 2.062 122.241 120.400 -0.369 0.000 2.202 4 K HA 0.594 4.913 4.320 -0.001 0.000 0.264 4 K C -0.336 175.917 176.600 -0.578 0.000 1.010 4 K CA -0.350 55.632 56.287 -0.508 0.000 0.940 4 K CB 0.828 32.902 32.500 -0.710 0.000 0.983 4 K HN 0.681 nan 8.250 nan 0.000 0.475 5 S N -0.344 115.209 115.700 -0.246 0.000 2.533 5 S HA 0.436 4.905 4.470 -0.001 0.000 0.271 5 S C -0.247 174.393 174.600 0.068 0.000 1.143 5 S CA -0.898 57.279 58.200 -0.038 0.000 0.891 5 S CB 1.564 64.771 63.200 0.012 0.000 1.105 5 S HN 0.695 nan 8.310 nan 0.000 0.468 6 T N 0.204 114.838 114.554 0.134 0.000 2.765 6 T HA 0.517 4.866 4.350 -0.001 0.000 0.251 6 T C 1.261 175.967 174.700 0.010 0.000 1.027 6 T CA -0.826 61.311 62.100 0.060 0.000 1.030 6 T CB 0.218 69.109 68.868 0.038 0.000 1.935 6 T HN 0.588 nan 8.240 nan 0.000 0.563 7 R N 0.560 121.001 120.500 -0.099 0.000 2.070 7 R HA -0.019 4.320 4.340 -0.001 0.000 0.227 7 R C 2.188 178.503 176.300 0.024 0.000 1.147 7 R CA 1.595 57.602 56.100 -0.154 0.000 0.924 7 R CB -0.775 29.224 30.300 -0.502 0.000 0.827 7 R HN 0.656 nan 8.270 nan 0.000 0.431 8 H N -0.946 118.155 119.070 0.050 0.000 2.586 8 H HA 0.439 4.995 4.556 -0.001 0.000 0.273 8 H C 0.109 175.486 175.328 0.083 0.000 0.997 8 H CA 0.016 56.098 56.048 0.056 0.000 1.177 8 H CB 0.463 30.244 29.762 0.031 0.000 1.471 8 H HN 0.190 nan 8.280 nan 0.000 0.538 9 A N 1.064 123.987 122.820 0.171 0.000 2.365 9 A HA 0.560 4.880 4.320 -0.001 0.000 0.318 9 A C -0.500 177.207 177.584 0.205 0.000 1.091 9 A CA -0.821 51.324 52.037 0.179 0.000 0.763 9 A CB 1.961 21.062 19.000 0.167 0.000 1.248 9 A HN 0.142 nan 8.150 nan 0.000 0.442 10 K N 1.510 122.001 120.400 0.151 0.000 2.307 10 K HA 0.622 4.942 4.320 -0.001 0.000 0.263 10 K C -1.433 175.226 176.600 0.099 0.000 0.973 10 K CA -0.327 56.013 56.287 0.089 0.000 0.846 10 K CB 0.570 33.129 32.500 0.098 0.000 1.100 10 K HN 0.767 nan 8.250 nan 0.000 0.438 11 Y N 2.250 122.605 120.300 0.091 0.000 2.524 11 Y HA 0.653 5.202 4.550 -0.001 0.000 0.347 11 Y C -1.889 174.051 175.900 0.066 0.000 1.005 11 Y CA -1.498 56.646 58.100 0.074 0.000 1.025 11 Y CB 1.405 39.873 38.460 0.013 0.000 1.275 11 Y HN 0.410 nan 8.280 nan 0.000 0.460 12 L N 3.806 125.096 121.223 0.111 0.000 2.415 12 L HA 0.698 5.038 4.340 -0.001 0.000 0.268 12 L C -1.853 174.988 176.870 -0.048 0.000 0.984 12 L CA -0.298 54.454 54.840 -0.146 0.000 0.853 12 L CB 0.887 42.562 42.059 -0.640 0.000 1.215 12 L HN 0.975 nan 8.230 nan 0.000 0.419 13 C N 3.774 123.074 119.300 -0.000 0.000 2.409 13 C HA 0.532 4.991 4.460 -0.001 0.000 0.297 13 C C -0.165 174.565 174.990 -0.433 0.000 1.083 13 C CA -0.825 58.073 59.018 -0.200 0.000 1.515 13 C CB -0.313 27.417 27.740 -0.015 0.000 1.869 13 C HN 0.715 nan 8.230 nan 0.000 0.413 14 N N 1.962 120.335 118.700 -0.545 0.000 2.443 14 N HA 0.633 5.372 4.740 -0.001 0.000 0.295 14 N C -1.150 173.956 175.510 -0.674 0.000 1.076 14 N CA -0.182 52.572 53.050 -0.493 0.000 0.919 14 N CB 1.016 39.354 38.487 -0.248 0.000 1.176 14 N HN 0.559 nan 8.380 nan 0.000 0.487 15 Y N -0.296 120.004 120.300 0.001 0.000 2.457 15 Y HA 0.297 4.847 4.550 -0.001 0.000 0.343 15 Y C 0.035 175.873 175.900 -0.104 0.000 0.994 15 Y CA -0.935 57.086 58.100 -0.133 0.000 1.031 15 Y CB 1.342 39.513 38.460 -0.483 0.000 1.246 15 Y HN 0.358 nan 8.280 nan 0.000 0.449 16 H N 3.327 122.460 119.070 0.105 0.000 2.620 16 H HA 0.282 4.837 4.556 -0.001 0.000 0.313 16 H C -1.232 174.068 175.328 -0.047 0.000 1.075 16 H CA -0.098 56.004 56.048 0.091 0.000 1.397 16 H CB 0.713 30.546 29.762 0.118 0.000 1.446 16 H HN 0.528 nan 8.280 nan 0.000 0.493 17 F N 1.912 122.058 119.950 0.326 0.000 2.458 17 F HA 0.343 4.869 4.527 -0.001 0.000 0.336 17 F C -0.005 176.023 175.800 0.380 0.000 1.114 17 F CA -0.811 57.413 58.000 0.374 0.000 0.987 17 F CB 1.711 40.900 39.000 0.314 0.000 1.130 17 F HN 0.133 nan 8.300 nan 0.000 0.458 18 V N 2.936 123.279 119.914 0.715 0.000 2.569 18 V HA 0.467 4.587 4.120 -0.001 0.000 0.301 18 V C -1.251 175.132 176.094 0.482 0.000 1.044 18 V CA -0.847 61.692 62.300 0.399 0.000 0.874 18 V CB 1.410 33.337 31.823 0.173 0.000 1.002 18 V HN 0.836 nan 8.190 nan 0.000 0.424 19 W N 6.054 127.414 121.300 0.100 0.000 3.018 19 W HA 0.922 5.582 4.660 -0.000 0.000 0.352 19 W C -1.513 175.025 176.519 0.032 0.000 1.230 19 W CA -1.239 56.131 57.345 0.042 0.000 1.162 19 W CB 1.225 30.635 29.460 -0.083 0.000 1.483 19 W HN 0.652 nan 8.180 nan 0.000 0.584 20 I N -1.650 119.084 120.570 0.273 0.000 3.074 20 I HA 0.775 4.945 4.170 -0.001 0.000 0.310 20 I C -2.767 173.671 176.117 0.535 0.000 1.153 20 I CA -3.048 58.404 61.300 0.253 0.000 0.993 20 I CB 2.168 40.279 38.000 0.185 0.000 1.237 20 I HN 0.125 nan 8.210 nan 0.000 0.443 21 P HA 0.144 nan 4.420 nan 0.000 0.272 21 P C -0.020 177.364 177.300 0.140 0.000 1.223 21 P CA -0.279 63.031 63.100 0.349 0.000 0.784 21 P CB 0.799 32.603 31.700 0.173 0.000 0.923 22 K N 2.346 122.727 120.400 -0.031 0.000 2.107 22 K HA -0.173 4.146 4.320 -0.001 0.000 0.211 22 K C -0.279 175.893 176.600 -0.712 0.000 1.049 22 K CA 1.906 57.956 56.287 -0.395 0.000 0.927 22 K CB -0.623 31.550 32.500 -0.545 0.000 0.714 22 K HN 0.536 nan 8.250 nan 0.000 0.452 23 Y N -1.000 119.344 120.300 0.074 0.000 2.457 23 Y HA 0.403 4.952 4.550 -0.001 0.000 0.343 23 Y C -0.137 175.794 175.900 0.053 0.000 0.994 23 Y CA -1.230 56.904 58.100 0.058 0.000 1.031 23 Y CB 1.674 40.155 38.460 0.035 0.000 1.246 23 Y HN -0.266 nan 8.280 nan 0.000 0.449 24 R N 1.527 122.142 120.500 0.191 0.000 4.219 24 R HA 0.047 4.386 4.340 -0.001 0.000 0.203 24 R C 0.581 176.937 176.300 0.093 0.000 2.173 24 R CA -0.088 56.083 56.100 0.118 0.000 1.776 24 R CB -0.254 30.102 30.300 0.093 0.000 1.150 24 R HN 0.372 nan 8.270 nan 0.000 0.637 25 R N 1.285 121.849 120.500 0.107 0.000 2.362 25 R HA -0.037 4.302 4.340 -0.001 0.000 0.204 25 R C 0.126 176.443 176.300 0.029 0.000 1.088 25 R CA 0.146 56.285 56.100 0.065 0.000 1.121 25 R CB -0.547 29.796 30.300 0.071 0.000 0.954 25 R HN 0.300 nan 8.270 nan 0.000 0.478 26 K N -0.020 120.395 120.400 0.024 0.000 3.156 26 K HA -0.165 4.154 4.320 -0.001 0.000 0.266 26 K C 0.678 177.270 176.600 -0.014 0.000 0.966 26 K CA 0.297 56.584 56.287 -0.001 0.000 0.719 26 K CB -1.064 31.431 32.500 -0.009 0.000 1.333 26 K HN 0.001 nan 8.250 nan 0.000 0.468 27 V N -0.071 119.839 119.914 -0.007 0.000 2.591 27 V HA -0.146 3.974 4.120 -0.001 0.000 0.249 27 V C 1.364 177.419 176.094 -0.066 0.000 1.053 27 V CA 1.280 63.557 62.300 -0.037 0.000 1.068 27 V CB -0.067 31.736 31.823 -0.033 0.000 0.689 27 V HN 0.345 nan 8.190 nan 0.000 0.462 28 L N 2.569 123.770 121.223 -0.036 0.000 2.391 28 L HA 0.234 4.573 4.340 -0.001 0.000 0.249 28 L C 0.212 177.047 176.870 -0.058 0.000 1.308 28 L CA 0.101 54.917 54.840 -0.039 0.000 1.209 28 L CB -0.856 41.205 42.059 0.003 0.000 1.401 28 L HN 0.389 nan 8.230 nan 0.000 0.416 29 T N -2.669 111.839 114.554 -0.077 0.000 2.912 29 T HA 0.734 5.084 4.350 -0.001 0.000 0.299 29 T C 0.595 175.255 174.700 -0.067 0.000 1.052 29 T CA -0.116 61.947 62.100 -0.063 0.000 0.996 29 T CB 2.398 71.233 68.868 -0.054 0.000 1.070 29 T HN 0.499 nan 8.240 nan 0.000 0.465 30 G N 2.642 111.419 108.800 -0.039 0.000 2.602 30 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.310 30 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.310 30 G C 0.794 175.687 174.900 -0.012 0.000 1.183 30 G CA 0.980 46.067 45.100 -0.021 0.000 0.979 30 G HN 0.971 nan 8.290 nan 0.000 0.545 31 E N -0.007 120.185 120.200 -0.013 0.000 2.285 31 E HA 0.223 4.572 4.350 -0.001 0.000 0.194 31 E C 2.730 179.318 176.600 -0.020 0.000 0.997 31 E CA 1.280 57.709 56.400 0.048 0.000 0.845 31 E CB -0.038 29.741 29.700 0.133 0.000 0.782 31 E HN 0.410 nan 8.360 nan 0.000 0.491 32 V N 0.345 120.093 119.914 -0.277 0.000 2.323 32 V HA -0.182 3.938 4.120 -0.001 0.000 0.244 32 V C 2.267 178.313 176.094 -0.080 0.000 1.041 32 V CA 1.584 63.625 62.300 -0.432 0.000 1.025 32 V CB -0.744 30.730 31.823 -0.582 0.000 0.656 32 V HN 0.394 nan 8.190 nan 0.000 0.451 33 A N -0.384 122.406 122.820 -0.050 0.000 1.948 33 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 33 A C 2.275 179.893 177.584 0.058 0.000 1.177 33 A CA 2.076 54.116 52.037 0.005 0.000 0.636 33 A CB -0.468 18.522 19.000 -0.017 0.000 0.815 33 A HN 0.508 nan 8.150 nan 0.000 0.449 34 E N -0.786 119.466 120.200 0.086 0.000 2.007 34 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 34 E C 1.880 178.604 176.600 0.207 0.000 0.999 34 E CA 1.572 58.050 56.400 0.130 0.000 0.811 34 E CB -0.721 29.062 29.700 0.138 0.000 0.762 34 E HN 0.589 nan 8.360 nan 0.000 0.450 35 Y N 1.905 122.285 120.300 0.135 0.000 2.102 35 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 35 Y C 2.477 178.475 175.900 0.164 0.000 1.178 35 Y CA 2.452 60.663 58.100 0.185 0.000 1.146 35 Y CB -0.841 37.828 38.460 0.347 0.000 0.968 35 Y HN 0.112 nan 8.280 nan 0.000 0.504 36 T N 0.319 114.987 114.554 0.190 0.000 2.607 36 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 36 T C 1.965 176.708 174.700 0.071 0.000 1.049 36 T CA 2.016 64.197 62.100 0.135 0.000 1.162 36 T CB -0.470 68.512 68.868 0.189 0.000 0.863 36 T HN 0.347 nan 8.240 nan 0.000 0.424 37 K N 0.982 121.419 120.400 0.063 0.000 2.103 37 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 37 K C 2.352 178.970 176.600 0.030 0.000 1.048 37 K CA 1.434 57.742 56.287 0.036 0.000 0.930 37 K CB -0.117 32.403 32.500 0.033 0.000 0.716 37 K HN 0.301 nan 8.250 nan 0.000 0.444 38 E N 0.658 120.878 120.200 0.034 0.000 2.072 38 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 38 E C 2.071 178.645 176.600 -0.042 0.000 0.985 38 E CA 1.619 58.031 56.400 0.020 0.000 0.801 38 E CB 0.083 29.832 29.700 0.081 0.000 0.750 38 E HN 0.358 nan 8.360 nan 0.000 0.452 39 V N -1.188 118.640 119.914 -0.144 0.000 2.446 39 V HA -0.119 4.001 4.120 -0.001 0.000 0.244 39 V C 2.547 178.646 176.094 0.010 0.000 1.039 39 V CA 0.819 63.029 62.300 -0.151 0.000 1.045 39 V CB -0.815 30.799 31.823 -0.349 0.000 0.681 39 V HN 0.112 nan 8.190 nan 0.000 0.459 40 L N -0.086 121.174 121.223 0.061 0.000 2.043 40 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 40 L C 3.068 180.018 176.870 0.134 0.000 1.075 40 L CA 2.485 57.410 54.840 0.142 0.000 0.752 40 L CB -0.669 41.434 42.059 0.074 0.000 0.891 40 L HN 0.301 nan 8.230 nan 0.000 0.432 41 R N -0.599 119.940 120.500 0.066 0.000 2.081 41 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 41 R C 2.498 178.846 176.300 0.081 0.000 1.131 41 R CA 2.005 58.141 56.100 0.060 0.000 0.960 41 R CB -0.266 30.055 30.300 0.036 0.000 0.856 41 R HN 0.433 nan 8.270 nan 0.000 0.436 42 T N -0.717 113.878 114.554 0.068 0.000 2.896 42 T HA -0.009 4.341 4.350 -0.001 0.000 0.263 42 T C 1.902 176.654 174.700 0.086 0.000 1.050 42 T CA 0.834 62.972 62.100 0.064 0.000 1.140 42 T CB -0.118 68.773 68.868 0.039 0.000 0.877 42 T HN 0.192 nan 8.240 nan 0.000 0.457 43 I N 1.835 122.480 120.570 0.125 0.000 2.194 43 I HA -0.151 4.019 4.170 -0.001 0.000 0.246 43 I C 3.133 179.314 176.117 0.108 0.000 1.093 43 I CA 1.423 62.807 61.300 0.140 0.000 1.355 43 I CB -0.617 37.508 38.000 0.207 0.000 1.046 43 I HN 0.386 nan 8.210 nan 0.000 0.413 44 A N 0.014 122.994 122.820 0.266 0.000 1.930 44 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 44 A C 2.276 179.910 177.584 0.084 0.000 1.175 44 A CA 1.425 53.606 52.037 0.240 0.000 0.627 44 A CB -0.425 18.773 19.000 0.329 0.000 0.815 44 A HN 0.310 nan 8.150 nan 0.000 0.443 45 E N 0.472 120.718 120.200 0.077 0.000 2.085 45 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 45 E C 1.883 178.501 176.600 0.029 0.000 0.994 45 E CA 1.545 57.974 56.400 0.048 0.000 0.801 45 E CB -0.354 29.374 29.700 0.047 0.000 0.743 45 E HN 0.753 nan 8.360 nan 0.000 0.453 46 E N -0.074 120.139 120.200 0.022 0.000 2.058 46 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 46 E C 2.290 178.869 176.600 -0.035 0.000 0.997 46 E CA 1.168 57.573 56.400 0.009 0.000 0.801 46 E CB -0.152 29.570 29.700 0.036 0.000 0.746 46 E HN 0.240 nan 8.360 nan 0.000 0.450 47 L N -1.014 120.133 121.223 -0.127 0.000 2.240 47 L HA 0.042 4.381 4.340 -0.001 0.000 0.211 47 L C 1.412 178.307 176.870 0.043 0.000 1.106 47 L CA 0.668 55.395 54.840 -0.187 0.000 0.793 47 L CB 0.035 41.752 42.059 -0.570 0.000 0.927 47 L HN 0.368 nan 8.230 nan 0.000 0.446 48 G N -0.869 107.954 108.800 0.038 0.000 2.145 48 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.176 48 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.176 48 G C -0.085 174.878 174.900 0.104 0.000 1.013 48 G CA -0.295 44.856 45.100 0.084 0.000 0.689 48 G HN 0.253 nan 8.290 nan 0.000 0.506 49 c N 0.170 118.820 118.600 0.084 0.000 2.366 49 c HA 0.771 5.340 4.570 -0.001 0.000 0.345 49 c C 0.578 174.711 174.090 0.072 0.000 1.209 49 c CA -0.768 55.625 56.329 0.106 0.000 2.050 49 c CB 1.433 44.037 42.510 0.157 0.000 2.359 49 c HN 0.719 nan 8.230 nan 0.000 0.527 50 E N 0.804 121.026 120.200 0.037 0.000 2.231 50 E HA 0.514 4.863 4.350 -0.001 0.000 0.277 50 E C -1.312 175.263 176.600 -0.040 0.000 0.999 50 E CA -0.400 55.997 56.400 -0.005 0.000 0.827 50 E CB 1.025 30.704 29.700 -0.034 0.000 1.101 50 E HN 0.475 nan 8.360 nan 0.000 0.393 51 V N 6.787 126.680 119.914 -0.036 0.000 2.353 51 V HA 0.063 4.182 4.120 -0.001 0.000 0.264 51 V C 1.042 177.082 176.094 -0.089 0.000 1.049 51 V CA -0.096 62.166 62.300 -0.062 0.000 0.896 51 V CB 0.546 32.352 31.823 -0.028 0.000 1.025 51 V HN 0.821 nan 8.190 nan 0.000 0.475 52 L N 4.009 125.122 121.223 -0.184 0.000 2.068 52 L HA 0.335 4.675 4.340 -0.001 0.000 0.204 52 L C 1.067 177.944 176.870 0.013 0.000 1.076 52 L CA 1.316 56.049 54.840 -0.178 0.000 0.753 52 L CB -0.146 41.602 42.059 -0.518 0.000 0.910 52 L HN 0.728 nan 8.230 nan 0.000 0.439 53 A N -0.462 122.413 122.820 0.091 0.000 2.609 53 A HA 0.734 5.054 4.320 -0.001 0.000 0.291 53 A C -1.909 175.731 177.584 0.093 0.000 1.096 53 A CA -0.357 51.780 52.037 0.166 0.000 0.684 53 A CB 2.150 21.349 19.000 0.332 0.000 1.282 53 A HN -0.029 nan 8.150 nan 0.000 0.412 54 L N 0.987 122.263 121.223 0.087 0.000 2.949 54 L HA 0.433 4.773 4.340 -0.001 0.000 0.258 54 L C -1.338 175.566 176.870 0.056 0.000 0.941 54 L CA -0.186 54.670 54.840 0.027 0.000 1.053 54 L CB 1.601 43.647 42.059 -0.023 0.000 1.550 54 L HN 0.849 nan 8.230 nan 0.000 0.493 55 E N 4.705 124.959 120.200 0.089 0.000 2.191 55 E HA 0.448 4.798 4.350 -0.001 0.000 0.263 55 E C -1.229 175.366 176.600 -0.008 0.000 0.881 55 E CA -0.815 55.618 56.400 0.056 0.000 0.757 55 E CB 2.370 32.125 29.700 0.092 0.000 1.147 55 E HN 0.327 nan 8.360 nan 0.000 0.414 56 V N 5.179 125.062 119.914 -0.052 0.000 2.222 56 V HA 0.082 4.201 4.120 -0.001 0.000 0.253 56 V C 0.421 176.425 176.094 -0.150 0.000 1.210 56 V CA -0.288 61.953 62.300 -0.098 0.000 1.079 56 V CB 0.010 31.808 31.823 -0.043 0.000 1.265 56 V HN 0.736 nan 8.190 nan 0.000 0.494 57 M N 5.081 124.495 119.600 -0.310 0.000 2.226 57 M HA 0.243 4.723 4.480 -0.001 0.000 0.324 57 M C -1.081 175.045 176.300 -0.289 0.000 1.112 57 M CA -2.242 52.813 55.300 -0.407 0.000 1.176 57 M CB 0.412 32.479 32.600 -0.888 0.000 1.430 57 M HN 0.117 nan 8.290 nan 0.000 0.462 58 P HA -0.130 nan 4.420 nan 0.000 0.220 58 P C 0.502 177.760 177.300 -0.071 0.000 1.148 58 P CA 1.325 64.364 63.100 -0.102 0.000 0.803 58 P CB 0.099 31.756 31.700 -0.072 0.000 0.782 59 D N -2.138 118.203 120.400 -0.099 0.000 2.433 59 D HA -0.018 4.621 4.640 -0.001 0.000 0.211 59 D C 0.393 176.721 176.300 0.047 0.000 1.114 59 D CA 0.016 54.015 54.000 -0.002 0.000 0.837 59 D CB -0.355 40.461 40.800 0.027 0.000 0.984 59 D HN 0.309 nan 8.370 nan 0.000 0.505 60 H N -1.628 117.416 119.070 -0.042 0.000 3.017 60 H HA 0.549 5.105 4.556 -0.001 0.000 0.346 60 H C -1.386 173.811 175.328 -0.218 0.000 1.286 60 H CA -1.048 54.929 56.048 -0.118 0.000 1.120 60 H CB 1.070 30.765 29.762 -0.112 0.000 1.860 60 H HN -0.187 nan 8.280 nan 0.000 0.542 61 I N 1.877 122.325 120.570 -0.204 0.000 2.441 61 I HA 0.180 4.349 4.170 -0.001 0.000 0.295 61 I C -0.371 175.644 176.117 -0.170 0.000 0.994 61 I CA -0.690 60.373 61.300 -0.394 0.000 1.144 61 I CB 1.943 39.237 38.000 -1.177 0.000 1.314 61 I HN 0.567 nan 8.210 nan 0.000 0.445 62 H N 7.184 126.197 119.070 -0.094 0.000 2.860 62 H HA 0.375 4.930 4.556 -0.001 0.000 0.312 62 H C -1.997 173.324 175.328 -0.010 0.000 0.995 62 H CA -0.830 55.190 56.048 -0.045 0.000 1.311 62 H CB 1.756 31.515 29.762 -0.006 0.000 1.478 62 H HN 0.411 nan 8.280 nan 0.000 0.508 63 L N 6.869 127.886 121.223 -0.344 0.000 2.287 63 L HA 0.365 4.705 4.340 -0.001 0.000 0.287 63 L C -1.840 174.939 176.870 -0.152 0.000 1.022 63 L CA -0.557 54.136 54.840 -0.245 0.000 0.814 63 L CB 0.778 42.721 42.059 -0.193 0.000 1.217 63 L HN 0.433 nan 8.230 nan 0.000 0.420 64 F N 6.732 126.465 119.950 -0.360 0.000 2.426 64 F HA 0.746 5.272 4.527 -0.001 0.000 0.348 64 F C -0.759 174.956 175.800 -0.141 0.000 1.124 64 F CA -0.948 56.876 58.000 -0.293 0.000 1.008 64 F CB 1.494 40.334 39.000 -0.267 0.000 1.139 64 F HN 0.356 nan 8.300 nan 0.000 0.452 65 V N 3.369 123.155 119.914 -0.212 0.000 3.049 65 V HA 0.520 4.640 4.120 -0.001 0.000 0.309 65 V C -1.060 174.890 176.094 -0.239 0.000 1.148 65 V CA -1.104 61.084 62.300 -0.186 0.000 0.990 65 V CB 1.889 33.776 31.823 0.106 0.000 1.039 65 V HN 0.792 nan 8.190 nan 0.000 0.430 66 N N 1.282 119.875 118.700 -0.177 0.000 2.501 66 N HA 0.402 5.142 4.740 -0.001 0.000 0.245 66 N C -1.044 174.519 175.510 0.089 0.000 0.974 66 N CA -0.098 52.896 53.050 -0.095 0.000 0.941 66 N CB 1.441 39.838 38.487 -0.150 0.000 1.122 66 N HN 0.850 nan 8.380 nan 0.000 0.507 67 c N 3.355 122.079 118.600 0.207 0.000 2.399 67 c HA 0.577 5.146 4.570 -0.001 0.000 0.348 67 c C -1.991 172.207 174.090 0.180 0.000 1.183 67 c CA -1.058 55.427 56.329 0.261 0.000 2.023 67 c CB 1.482 44.203 42.510 0.350 0.000 2.361 67 c HN 0.613 nan 8.230 nan 0.000 0.521 68 P HA 0.054 nan 4.420 nan 0.000 0.267 68 P C -1.929 175.173 177.300 -0.328 0.000 1.201 68 P CA -0.345 62.569 63.100 -0.310 0.000 0.775 68 P CB 0.149 31.702 31.700 -0.245 0.000 0.854 69 P HA -0.034 nan 4.420 nan 0.000 0.236 69 P C 0.886 178.040 177.300 -0.244 0.000 1.177 69 P CA 0.969 63.876 63.100 -0.321 0.000 0.773 69 P CB -0.001 31.489 31.700 -0.350 0.000 0.878 70 R N -1.644 118.619 120.500 -0.396 0.000 2.307 70 R HA -0.003 4.337 4.340 -0.001 0.000 0.199 70 R C -0.105 175.942 176.300 -0.422 0.000 1.000 70 R CA 0.280 56.126 56.100 -0.424 0.000 1.023 70 R CB -0.767 29.207 30.300 -0.542 0.000 0.908 70 R HN 0.071 nan 8.270 nan 0.000 0.473 71 Y N 1.631 121.806 120.300 -0.208 0.000 2.350 71 Y HA 0.431 4.980 4.550 -0.001 0.000 0.340 71 Y C 0.519 176.339 175.900 -0.134 0.000 1.006 71 Y CA -1.589 56.370 58.100 -0.235 0.000 1.166 71 Y CB 1.167 39.525 38.460 -0.171 0.000 1.168 71 Y HN 0.096 nan 8.280 nan 0.000 0.502 72 A N 6.270 129.113 122.820 0.038 0.000 2.425 72 A HA 0.330 4.649 4.320 -0.001 0.000 0.249 72 A C -1.625 175.982 177.584 0.037 0.000 1.084 72 A CA -1.271 50.789 52.037 0.039 0.000 0.781 72 A CB 0.302 19.333 19.000 0.052 0.000 1.019 72 A HN 0.601 nan 8.150 nan 0.000 0.490 73 P HA -0.166 nan 4.420 nan 0.000 0.218 73 P C 1.622 178.952 177.300 0.051 0.000 1.148 73 P CA 1.974 65.025 63.100 -0.082 0.000 0.822 73 P CB 0.101 31.677 31.700 -0.205 0.000 0.784 74 S N -2.202 113.535 115.700 0.062 0.000 2.453 74 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 74 S C 2.024 176.555 174.600 -0.116 0.000 1.005 74 S CA 0.444 58.639 58.200 -0.009 0.000 0.949 74 S CB -1.596 61.688 63.200 0.140 0.000 0.774 74 S HN 0.178 nan 8.310 nan 0.000 0.510 75 Y N 1.930 122.146 120.300 -0.140 0.000 2.263 75 Y HA 0.191 4.740 4.550 -0.001 0.000 0.292 75 Y C 1.890 177.630 175.900 -0.266 0.000 1.130 75 Y CA 1.027 59.039 58.100 -0.147 0.000 1.179 75 Y CB -0.217 38.204 38.460 -0.065 0.000 0.998 75 Y HN 0.184 nan 8.280 nan 0.000 0.532 76 L N -0.244 120.888 121.223 -0.151 0.000 2.109 76 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 76 L C 2.794 179.270 176.870 -0.656 0.000 1.086 76 L CA 1.021 55.608 54.840 -0.421 0.000 0.760 76 L CB -0.840 41.054 42.059 -0.275 0.000 0.910 76 L HN 0.334 nan 8.230 nan 0.000 0.437 77 A N 0.457 122.828 122.820 -0.748 0.000 1.877 77 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 77 A C 2.052 179.180 177.584 -0.760 0.000 1.186 77 A CA 1.871 53.352 52.037 -0.926 0.000 0.620 77 A CB -0.584 17.633 19.000 -1.305 0.000 0.822 77 A HN 0.450 nan 8.150 nan 0.000 0.443 78 N N -1.316 117.015 118.700 -0.615 0.000 2.104 78 N HA -0.192 4.548 4.740 -0.001 0.000 0.190 78 N C 1.632 176.825 175.510 -0.528 0.000 1.024 78 N CA 1.764 54.510 53.050 -0.508 0.000 0.853 78 N CB -0.663 37.571 38.487 -0.420 0.000 1.008 78 N HN 0.676 nan 8.380 nan 0.000 0.424 79 Y N 0.382 120.226 120.300 -0.760 0.000 2.163 79 Y HA -0.143 4.406 4.550 -0.001 0.000 0.288 79 Y C 1.917 177.435 175.900 -0.637 0.000 1.136 79 Y CA 1.373 59.025 58.100 -0.747 0.000 1.147 79 Y CB -0.265 37.634 38.460 -0.935 0.000 0.987 79 Y HN -0.127 nan 8.280 nan 0.000 0.509 80 F N 0.104 119.814 119.950 -0.400 0.000 2.293 80 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 80 F C 2.087 177.522 175.800 -0.609 0.000 1.086 80 F CA 1.397 59.124 58.000 -0.455 0.000 1.375 80 F CB -0.335 38.320 39.000 -0.575 0.000 1.045 80 F HN -0.031 nan 8.300 nan 0.000 0.516 81 K N -0.764 119.258 120.400 -0.629 0.000 2.168 81 K HA 0.110 4.429 4.320 -0.001 0.000 0.201 81 K C 2.451 178.984 176.600 -0.111 0.000 1.049 81 K CA 0.692 56.593 56.287 -0.644 0.000 0.974 81 K CB -0.645 31.281 32.500 -0.957 0.000 0.792 81 K HN 0.226 nan 8.250 nan 0.000 0.463 82 G N 1.941 110.602 108.800 -0.231 0.000 2.514 82 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 82 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 82 G C 1.418 176.242 174.900 -0.127 0.000 1.198 82 G CA 1.183 46.173 45.100 -0.184 0.000 0.780 82 G HN 0.107 nan 8.290 nan 0.000 0.565 83 K N 0.984 121.263 120.400 -0.202 0.000 2.062 83 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 83 K C 3.024 179.634 176.600 0.016 0.000 1.051 83 K CA 1.234 57.435 56.287 -0.142 0.000 0.941 83 K CB -0.400 31.963 32.500 -0.229 0.000 0.719 83 K HN 0.439 nan 8.250 nan 0.000 0.440 84 S N 0.732 116.505 115.700 0.121 0.000 2.353 84 S HA -0.199 4.270 4.470 -0.001 0.000 0.222 84 S C 2.285 177.064 174.600 0.298 0.000 1.035 84 S CA 1.290 59.656 58.200 0.277 0.000 1.025 84 S CB -0.823 62.668 63.200 0.486 0.000 0.902 84 S HN 0.234 nan 8.310 nan 0.000 0.440 85 A N 2.313 125.349 122.820 0.360 0.000 1.873 85 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 85 A C 2.363 179.969 177.584 0.037 0.000 1.193 85 A CA 1.712 53.786 52.037 0.062 0.000 0.629 85 A CB -0.901 18.073 19.000 -0.044 0.000 0.826 85 A HN 0.558 nan 8.150 nan 0.000 0.447 86 R N -0.940 119.583 120.500 0.037 0.000 2.341 86 R HA 0.034 4.374 4.340 -0.001 0.000 0.213 86 R C 1.451 177.789 176.300 0.063 0.000 1.082 86 R CA 0.689 56.801 56.100 0.019 0.000 1.017 86 R CB -0.245 30.044 30.300 -0.018 0.000 0.860 86 R HN 0.599 nan 8.270 nan 0.000 0.473 87 L N -1.201 120.091 121.223 0.114 0.000 2.347 87 L HA 0.031 4.371 4.340 -0.001 0.000 0.196 87 L C 1.837 178.947 176.870 0.399 0.000 1.072 87 L CA 0.199 55.158 54.840 0.199 0.000 0.817 87 L CB -0.134 41.989 42.059 0.108 0.000 1.029 87 L HN 0.044 nan 8.230 nan 0.000 0.478 88 I N 0.316 121.130 120.570 0.407 0.000 2.099 88 I HA -0.336 3.833 4.170 -0.001 0.000 0.239 88 I C 2.383 178.736 176.117 0.392 0.000 1.066 88 I CA 1.620 63.261 61.300 0.567 0.000 1.324 88 I CB -0.394 37.812 38.000 0.343 0.000 1.037 88 I HN 0.122 nan 8.210 nan 0.000 0.401 89 L N 0.009 121.341 121.223 0.181 0.000 2.189 89 L HA -0.271 4.068 4.340 -0.001 0.000 0.214 89 L C 2.489 179.404 176.870 0.076 0.000 1.097 89 L CA 1.333 56.230 54.840 0.097 0.000 0.764 89 L CB -0.622 41.444 42.059 0.013 0.000 0.900 89 L HN 0.256 nan 8.230 nan 0.000 0.436 90 K N 0.730 121.173 120.400 0.073 0.000 2.021 90 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 90 K C 1.977 178.532 176.600 -0.074 0.000 1.047 90 K CA 1.284 57.578 56.287 0.011 0.000 0.943 90 K CB -0.055 32.458 32.500 0.023 0.000 0.725 90 K HN -0.070 nan 8.250 nan 0.000 0.439 91 K N -0.660 119.657 120.400 -0.139 0.000 2.525 91 K HA 0.011 4.331 4.320 -0.001 0.000 0.192 91 K C -0.850 175.159 176.600 -0.985 0.000 1.029 91 K CA 0.359 56.307 56.287 -0.565 0.000 1.029 91 K CB 0.166 32.135 32.500 -0.886 0.000 0.814 91 K HN 0.065 nan 8.250 nan 0.000 0.503 92 F N 0.110 120.023 119.950 -0.063 0.000 3.167 92 F HA 0.207 4.733 4.527 -0.001 0.000 0.389 92 F C 0.616 176.395 175.800 -0.036 0.000 1.233 92 F CA -0.839 57.130 58.000 -0.051 0.000 1.238 92 F CB 1.303 40.281 39.000 -0.038 0.000 1.971 92 F HN -0.207 nan 8.300 nan 0.000 0.651 93 Q N 0.432 120.269 119.800 0.062 0.000 2.226 93 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 93 Q C 1.546 177.577 176.000 0.051 0.000 0.975 93 Q CA 1.347 57.173 55.803 0.037 0.000 0.866 93 Q CB 0.183 28.922 28.738 0.002 0.000 0.915 93 Q HN 0.610 nan 8.270 nan 0.000 0.440 94 E N 0.734 120.979 120.200 0.075 0.000 2.118 94 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 94 E C 1.954 178.582 176.600 0.046 0.000 0.992 94 E CA 0.716 57.151 56.400 0.058 0.000 0.804 94 E CB -0.208 29.532 29.700 0.068 0.000 0.741 94 E HN 0.292 nan 8.360 nan 0.000 0.458 95 L N -0.074 121.188 121.223 0.066 0.000 2.156 95 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 95 L C 2.379 179.257 176.870 0.012 0.000 1.095 95 L CA 0.982 55.837 54.840 0.024 0.000 0.770 95 L CB -0.238 41.826 42.059 0.009 0.000 0.914 95 L HN 0.083 nan 8.230 nan 0.000 0.439 96 K N 0.450 120.865 120.400 0.025 0.000 2.097 96 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 96 K C 1.987 178.593 176.600 0.009 0.000 1.049 96 K CA 1.308 57.601 56.287 0.009 0.000 0.933 96 K CB 0.176 32.682 32.500 0.011 0.000 0.717 96 K HN 0.153 nan 8.250 nan 0.000 0.442 97 K N 0.296 120.705 120.400 0.015 0.000 1.964 97 K HA -0.085 4.234 4.320 -0.001 0.000 0.218 97 K C 1.627 178.237 176.600 0.017 0.000 1.043 97 K CA 1.818 58.113 56.287 0.013 0.000 0.966 97 K CB -0.291 32.217 32.500 0.013 0.000 0.739 97 K HN 0.147 nan 8.250 nan 0.000 0.443 98 S N -0.011 115.700 115.700 0.018 0.000 2.988 98 S HA -0.040 4.430 4.470 -0.001 0.000 0.237 98 S C 0.898 175.525 174.600 0.046 0.000 0.989 98 S CA 0.889 59.103 58.200 0.024 0.000 1.054 98 S CB -0.062 63.148 63.200 0.018 0.000 0.818 98 S HN 0.277 nan 8.310 nan 0.000 0.526 99 T N 1.194 115.774 114.554 0.043 0.000 3.147 99 T HA 0.173 4.522 4.350 -0.001 0.000 0.275 99 T C 0.122 174.850 174.700 0.046 0.000 0.879 99 T CA 0.146 62.279 62.100 0.056 0.000 0.863 99 T CB -0.324 68.543 68.868 -0.002 0.000 1.236 99 T HN 0.513 nan 8.240 nan 0.000 0.582 100 N N 1.196 119.915 118.700 0.032 0.000 2.727 100 N HA -0.165 4.574 4.740 -0.001 0.000 0.251 100 N C 0.823 176.335 175.510 0.005 0.000 1.040 100 N CA 1.690 54.754 53.050 0.023 0.000 0.712 100 N CB -1.503 37.007 38.487 0.038 0.000 0.912 100 N HN 0.734 nan 8.380 nan 0.000 0.545 101 G N -0.467 108.328 108.800 -0.008 0.000 2.200 101 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.268 101 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.268 101 G C 0.044 174.917 174.900 -0.046 0.000 0.986 101 G CA 1.039 46.124 45.100 -0.024 0.000 0.677 101 G HN 0.619 nan 8.290 nan 0.000 0.532 102 K N -0.040 120.331 120.400 -0.048 0.000 2.414 102 K HA 0.437 4.756 4.320 -0.001 0.000 0.251 102 K C 0.945 177.460 176.600 -0.141 0.000 1.037 102 K CA -0.780 55.465 56.287 -0.070 0.000 0.980 102 K CB 1.270 33.751 32.500 -0.030 0.000 1.280 102 K HN 0.097 nan 8.250 nan 0.000 0.451 103 L N 2.397 123.459 121.223 -0.269 0.000 2.068 103 L HA 0.120 4.459 4.340 -0.001 0.000 0.204 103 L C -0.074 176.514 176.870 -0.470 0.000 1.076 103 L CA 1.474 56.002 54.840 -0.519 0.000 0.753 103 L CB 0.084 41.598 42.059 -0.910 0.000 0.910 103 L HN 0.434 nan 8.230 nan 0.000 0.439 104 W N -0.287 121.026 121.300 0.022 0.000 2.578 104 W HA 0.508 5.168 4.660 -0.001 0.000 0.353 104 W C 0.787 177.302 176.519 -0.007 0.000 1.088 104 W CA -0.756 56.621 57.345 0.052 0.000 1.235 104 W CB 0.302 29.796 29.460 0.056 0.000 1.362 104 W HN -0.092 nan 8.180 nan 0.000 0.592 105 T N -0.204 114.538 114.554 0.313 0.000 2.689 105 T HA 0.070 4.420 4.350 -0.001 0.000 0.308 105 T C 1.342 176.141 174.700 0.164 0.000 1.021 105 T CA -0.448 61.745 62.100 0.154 0.000 0.973 105 T CB 0.556 69.504 68.868 0.133 0.000 1.113 105 T HN 0.520 nan 8.240 nan 0.000 0.522 106 R N 0.035 120.602 120.500 0.111 0.000 2.100 106 R HA 0.123 4.463 4.340 -0.001 0.000 0.220 106 R C 1.389 177.772 176.300 0.138 0.000 1.091 106 R CA 0.486 56.646 56.100 0.100 0.000 0.986 106 R CB -1.254 29.088 30.300 0.070 0.000 0.888 106 R HN 0.532 nan 8.270 nan 0.000 0.444 107 S N 0.130 115.913 115.700 0.138 0.000 2.614 107 S HA 0.386 4.855 4.470 -0.001 0.000 0.265 107 S C -0.707 174.048 174.600 0.258 0.000 1.303 107 S CA -0.601 57.679 58.200 0.134 0.000 1.000 107 S CB 0.290 63.535 63.200 0.075 0.000 0.935 107 S HN 0.375 nan 8.310 nan 0.000 0.551 108 Y N 0.445 120.834 120.300 0.148 0.000 2.638 108 Y HA 0.707 5.257 4.550 -0.001 0.000 0.335 108 Y C -1.625 174.449 175.900 0.292 0.000 1.155 108 Y CA -1.690 56.553 58.100 0.239 0.000 1.046 108 Y CB 0.635 39.202 38.460 0.178 0.000 1.303 108 Y HN 0.576 nan 8.280 nan 0.000 0.460 109 F N 3.098 123.232 119.950 0.306 0.000 2.467 109 F HA 0.754 5.280 4.527 -0.001 0.000 0.336 109 F C -1.754 174.235 175.800 0.315 0.000 1.123 109 F CA -1.154 56.945 58.000 0.166 0.000 0.964 109 F CB 1.581 40.646 39.000 0.108 0.000 1.136 109 F HN 0.652 nan 8.300 nan 0.000 0.447 110 V N 5.584 125.217 119.914 -0.468 0.000 2.604 110 V HA 0.754 4.873 4.120 -0.001 0.000 0.305 110 V C -1.367 174.288 176.094 -0.732 0.000 1.043 110 V CA -0.154 61.877 62.300 -0.448 0.000 0.888 110 V CB 1.914 33.675 31.823 -0.104 0.000 0.995 110 V HN 0.893 nan 8.190 nan 0.000 0.429 111 S N 4.068 119.505 115.700 -0.437 0.000 2.619 111 S HA 0.581 5.050 4.470 -0.001 0.000 0.280 111 S C -0.298 174.343 174.600 0.068 0.000 1.150 111 S CA -0.143 57.944 58.200 -0.190 0.000 0.978 111 S CB 1.476 64.581 63.200 -0.159 0.000 1.041 111 S HN 1.195 nan 8.310 nan 0.000 0.485 112 T N 2.424 117.023 114.554 0.075 0.000 2.932 112 T HA 0.515 4.865 4.350 -0.001 0.000 0.312 112 T C 0.404 175.165 174.700 0.102 0.000 1.071 112 T CA -0.391 61.749 62.100 0.067 0.000 1.128 112 T CB 1.145 70.036 68.868 0.038 0.000 0.984 112 T HN 0.492 nan 8.240 nan 0.000 0.549 113 S N 0.353 116.118 115.700 0.108 0.000 2.732 113 S HA 0.851 5.321 4.470 -0.001 0.000 0.293 113 S C -0.118 174.538 174.600 0.092 0.000 1.159 113 S CA 0.246 58.545 58.200 0.165 0.000 0.847 113 S CB 1.079 64.495 63.200 0.361 0.000 1.169 113 S HN 2.067 nan 8.310 nan 0.000 0.501 114 G N 1.845 110.708 108.800 0.104 0.000 2.712 114 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.686 114 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.686 114 G C -1.308 173.615 174.900 0.039 0.000 1.181 114 G CA -0.803 44.327 45.100 0.050 0.000 0.762 114 G HN 0.764 nan 8.290 nan 0.000 0.641 115 N N -1.272 117.451 118.700 0.039 0.000 2.456 115 N HA 0.731 5.470 4.740 -0.001 0.000 0.296 115 N C -0.327 175.218 175.510 0.059 0.000 1.102 115 N CA -0.356 52.719 53.050 0.042 0.000 0.924 115 N CB 2.228 40.738 38.487 0.038 0.000 1.186 115 N HN 0.682 nan 8.380 nan 0.000 0.492 116 V N 0.789 120.737 119.914 0.056 0.000 2.864 116 V HA 0.762 4.881 4.120 -0.001 0.000 0.314 116 V C -0.854 175.267 176.094 0.044 0.000 1.073 116 V CA -0.335 62.006 62.300 0.069 0.000 0.956 116 V CB 1.780 33.639 31.823 0.061 0.000 1.023 116 V HN 0.909 nan 8.190 nan 0.000 0.435 117 S N 1.903 117.627 115.700 0.039 0.000 2.570 117 S HA 0.372 4.841 4.470 -0.001 0.000 0.286 117 S C 0.731 175.335 174.600 0.007 0.000 1.099 117 S CA 0.089 58.302 58.200 0.022 0.000 0.913 117 S CB 1.688 64.904 63.200 0.026 0.000 1.085 117 S HN 1.151 nan 8.310 nan 0.000 0.480 118 S N 0.693 116.396 115.700 0.005 0.000 2.507 118 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 118 S C 1.005 175.601 174.600 -0.006 0.000 0.988 118 S CA 0.891 59.090 58.200 -0.001 0.000 0.944 118 S CB -0.598 62.605 63.200 0.005 0.000 0.762 118 S HN 0.763 nan 8.310 nan 0.000 0.526 119 E N 2.069 122.266 120.200 -0.005 0.000 2.015 119 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 119 E C 2.494 179.077 176.600 -0.029 0.000 0.991 119 E CA 1.809 58.203 56.400 -0.009 0.000 0.802 119 E CB -0.946 28.753 29.700 -0.002 0.000 0.759 119 E HN 0.792 nan 8.360 nan 0.000 0.447 120 T N 1.033 115.559 114.554 -0.046 0.000 2.653 120 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 120 T C 1.840 176.480 174.700 -0.100 0.000 1.035 120 T CA 1.405 63.438 62.100 -0.110 0.000 1.154 120 T CB -0.427 68.334 68.868 -0.177 0.000 0.862 120 T HN -0.024 nan 8.240 nan 0.000 0.441 121 I N 1.939 122.468 120.570 -0.069 0.000 2.194 121 I HA -0.145 4.025 4.170 -0.001 0.000 0.246 121 I C 2.475 178.582 176.117 -0.015 0.000 1.093 121 I CA 1.366 62.641 61.300 -0.042 0.000 1.355 121 I CB -1.224 36.760 38.000 -0.028 0.000 1.046 121 I HN 0.287 nan 8.210 nan 0.000 0.413 122 K N 0.862 121.248 120.400 -0.023 0.000 2.002 122 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 122 K C 2.205 178.778 176.600 -0.046 0.000 1.048 122 K CA 1.521 57.793 56.287 -0.024 0.000 0.930 122 K CB -0.219 32.276 32.500 -0.008 0.000 0.714 122 K HN 0.183 nan 8.250 nan 0.000 0.438 123 K N -0.016 120.358 120.400 -0.044 0.000 2.044 123 K HA -0.250 4.069 4.320 -0.001 0.000 0.210 123 K C 2.226 178.777 176.600 -0.082 0.000 1.049 123 K CA 1.795 58.048 56.287 -0.056 0.000 0.927 123 K CB -0.306 32.160 32.500 -0.056 0.000 0.713 123 K HN 0.162 nan 8.250 nan 0.000 0.443 124 Y N 1.539 121.729 120.300 -0.183 0.000 2.151 124 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 124 Y C 1.817 177.570 175.900 -0.245 0.000 1.166 124 Y CA 1.862 59.842 58.100 -0.200 0.000 1.163 124 Y CB -0.206 38.127 38.460 -0.210 0.000 0.974 124 Y HN 0.059 nan 8.280 nan 0.000 0.511 125 I N 0.217 120.585 120.570 -0.337 0.000 2.179 125 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 125 I C 2.353 178.071 176.117 -0.665 0.000 1.088 125 I CA 1.566 62.495 61.300 -0.618 0.000 1.357 125 I CB -0.533 37.192 38.000 -0.459 0.000 1.051 125 I HN 0.246 nan 8.210 nan 0.000 0.409 126 E N 1.195 121.216 120.200 -0.299 0.000 2.086 126 E HA -0.290 4.059 4.350 -0.001 0.000 0.200 126 E C 1.984 178.511 176.600 -0.122 0.000 1.012 126 E CA 1.763 58.106 56.400 -0.095 0.000 0.812 126 E CB -0.539 29.148 29.700 -0.022 0.000 0.743 126 E HN 0.635 nan 8.360 nan 0.000 0.453 127 E N 0.668 120.736 120.200 -0.220 0.000 2.110 127 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 127 E C 2.039 178.485 176.600 -0.257 0.000 0.988 127 E CA 0.702 56.981 56.400 -0.202 0.000 0.804 127 E CB -0.017 29.552 29.700 -0.218 0.000 0.745 127 E HN 0.168 nan 8.360 nan 0.000 0.458 128 Q N -0.762 118.741 119.800 -0.494 0.000 2.472 128 Q HA -0.076 4.264 4.340 -0.001 0.000 0.208 128 Q C 1.212 177.113 176.000 -0.164 0.000 0.958 128 Q CA 0.699 56.224 55.803 -0.462 0.000 0.932 128 Q CB -0.076 28.205 28.738 -0.761 0.000 1.007 128 Q HN 0.550 nan 8.270 nan 0.000 0.508 129 W N 0.628 121.848 121.300 -0.134 0.000 2.863 129 W HA 0.230 4.890 4.660 -0.001 0.000 0.258 129 W C 1.167 177.645 176.519 -0.068 0.000 1.298 129 W CA -0.253 57.041 57.345 -0.084 0.000 1.451 129 W CB 0.505 29.923 29.460 -0.069 0.000 1.107 129 W HN -0.040 nan 8.180 nan 0.000 0.641 130 A N 0.000 122.917 122.820 0.162 0.000 2.254 130 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 130 A CA 0.000 52.085 52.037 0.080 0.000 0.836 130 A CB 0.000 19.017 19.000 0.028 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486