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 1jbt_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL NPKTNKWEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKEDPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.704 177.584 0.200 0.000 1.274 1 A CA 0.000 52.123 52.037 0.142 0.000 0.836 1 A CB 0.000 19.127 19.000 0.211 0.000 0.831 2 T N 0.808 115.478 114.554 0.193 0.000 2.881 2 T HA 0.564 4.913 4.350 -0.002 0.000 0.291 2 T C -1.316 173.540 174.700 0.260 0.000 0.990 2 T CA 0.038 62.285 62.100 0.245 0.000 0.976 2 T CB 0.492 69.442 68.868 0.135 0.000 0.970 2 T HN 0.510 nan 8.240 nan 0.000 0.438 3 W N 1.882 123.298 121.300 0.195 0.000 2.449 3 W HA 0.580 5.239 4.660 -0.002 0.000 0.331 3 W C 0.242 176.904 176.519 0.239 0.000 1.119 3 W CA -0.483 57.000 57.345 0.229 0.000 1.240 3 W CB 1.050 30.634 29.460 0.207 0.000 1.251 3 W HN 0.393 nan 8.180 nan 0.000 0.576 4 T N 2.603 117.372 114.554 0.359 0.000 2.847 4 T HA 0.446 4.794 4.350 -0.002 0.000 0.291 4 T C -0.972 173.885 174.700 0.262 0.000 0.998 4 T CA -0.520 61.737 62.100 0.263 0.000 0.967 4 T CB 0.330 69.277 68.868 0.131 0.000 0.954 4 T HN 0.306 nan 8.240 nan 0.000 0.441 5 c N 3.613 122.391 118.600 0.298 0.000 2.417 5 c HA 0.656 5.225 4.570 -0.002 0.000 0.324 5 c C -0.008 174.186 174.090 0.174 0.000 1.240 5 c CA -1.018 55.448 56.329 0.229 0.000 1.632 5 c CB -0.020 42.639 42.510 0.248 0.000 2.241 5 c HN 0.771 nan 8.230 nan 0.000 0.499 6 I N 3.945 124.589 120.570 0.123 0.000 2.306 6 I HA 0.285 4.454 4.170 -0.002 0.000 0.288 6 I C 0.234 176.412 176.117 0.101 0.000 1.036 6 I CA 0.318 61.678 61.300 0.100 0.000 1.221 6 I CB 0.071 38.116 38.000 0.075 0.000 1.385 6 I HN 0.629 nan 8.210 nan 0.000 0.472 7 N N 6.516 125.286 118.700 0.117 0.000 2.446 7 N HA 0.261 5.000 4.740 -0.002 0.000 0.265 7 N C -0.753 174.843 175.510 0.144 0.000 0.975 7 N CA -0.558 52.569 53.050 0.127 0.000 0.928 7 N CB 1.222 39.797 38.487 0.148 0.000 1.160 7 N HN 0.521 nan 8.380 nan 0.000 0.495 8 Q N 2.041 121.930 119.800 0.147 0.000 2.311 8 Q HA 0.107 4.445 4.340 -0.002 0.000 0.272 8 Q C -0.565 175.661 176.000 0.375 0.000 1.012 8 Q CA 0.429 56.365 55.803 0.221 0.000 0.891 8 Q CB 0.954 29.787 28.738 0.159 0.000 1.201 8 Q HN 0.456 nan 8.270 nan 0.000 0.391 9 Q N 1.775 121.798 119.800 0.371 0.000 2.347 9 Q HA 0.339 4.677 4.340 -0.002 0.000 0.271 9 Q C -1.327 174.711 176.000 0.062 0.000 1.064 9 Q CA -0.982 55.007 55.803 0.309 0.000 0.800 9 Q CB 2.044 30.875 28.738 0.155 0.000 1.304 9 Q HN 0.468 nan 8.270 nan 0.000 0.438 10 L N 3.527 124.481 121.223 -0.447 0.000 2.485 10 L HA 0.114 4.452 4.340 -0.002 0.000 0.279 10 L C -0.138 176.478 176.870 -0.424 0.000 1.124 10 L CA 0.208 54.491 54.840 -0.929 0.000 0.888 10 L CB 0.020 41.109 42.059 -1.616 0.000 1.217 10 L HN 0.529 nan 8.230 nan 0.000 0.464 11 N N 6.527 125.061 118.700 -0.276 0.000 2.452 11 N HA 0.066 4.805 4.740 -0.002 0.000 0.266 11 N C -1.890 173.515 175.510 -0.176 0.000 1.209 11 N CA -1.248 51.706 53.050 -0.160 0.000 0.929 11 N CB 1.482 39.911 38.487 -0.097 0.000 1.063 11 N HN 0.398 nan 8.380 nan 0.000 0.472 12 P HA -0.145 nan 4.420 nan 0.000 0.215 12 P C 0.778 178.023 177.300 -0.091 0.000 1.157 12 P CA 1.864 64.895 63.100 -0.114 0.000 0.874 12 P CB 0.333 31.986 31.700 -0.078 0.000 0.790 13 K N -1.248 119.110 120.400 -0.071 0.000 2.116 13 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 13 K C 1.967 178.535 176.600 -0.053 0.000 1.052 13 K CA 1.804 58.059 56.287 -0.053 0.000 0.952 13 K CB -0.667 31.810 32.500 -0.038 0.000 0.729 13 K HN 0.278 nan 8.250 nan 0.000 0.446 14 T N -1.332 113.185 114.554 -0.061 0.000 3.113 14 T HA -0.024 4.325 4.350 -0.002 0.000 0.256 14 T C 0.881 175.540 174.700 -0.069 0.000 1.131 14 T CA 0.455 62.524 62.100 -0.052 0.000 1.074 14 T CB -0.166 68.677 68.868 -0.041 0.000 0.944 14 T HN 0.145 nan 8.240 nan 0.000 0.516 15 N N 1.370 120.005 118.700 -0.108 0.000 2.690 15 N HA -0.209 4.529 4.740 -0.002 0.000 0.249 15 N C -0.096 175.312 175.510 -0.171 0.000 1.125 15 N CA 1.736 54.701 53.050 -0.142 0.000 0.794 15 N CB -1.141 37.298 38.487 -0.080 0.000 1.152 15 N HN 0.973 nan 8.380 nan 0.000 0.571 16 K N -1.155 119.154 120.400 -0.151 0.000 2.258 16 K HA 0.506 4.825 4.320 -0.002 0.000 0.236 16 K C -0.884 175.615 176.600 -0.168 0.000 1.008 16 K CA -0.817 55.419 56.287 -0.085 0.000 0.869 16 K CB 0.737 33.250 32.500 0.020 0.000 1.171 16 K HN 0.075 nan 8.250 nan 0.000 0.447 17 W N 2.301 123.608 121.300 0.012 0.000 2.308 17 W HA 0.241 4.899 4.660 -0.002 0.000 0.311 17 W C -0.503 176.027 176.519 0.017 0.000 1.088 17 W CA -0.311 57.043 57.345 0.016 0.000 1.309 17 W CB 1.042 30.511 29.460 0.016 0.000 1.229 17 W HN 0.535 nan 8.180 nan 0.000 0.427 18 E N 2.049 122.363 120.200 0.189 0.000 2.171 18 E HA 0.252 4.601 4.350 -0.002 0.000 0.271 18 E C -0.706 175.976 176.600 0.136 0.000 0.916 18 E CA -0.946 55.533 56.400 0.131 0.000 0.774 18 E CB 1.703 31.444 29.700 0.069 0.000 1.128 18 E HN 0.225 nan 8.360 nan 0.000 0.403 19 D N 2.805 123.273 120.400 0.114 0.000 2.450 19 D HA 0.068 4.706 4.640 -0.002 0.000 0.247 19 D C -0.515 175.836 176.300 0.085 0.000 1.162 19 D CA 0.381 54.442 54.000 0.101 0.000 0.879 19 D CB 0.806 41.652 40.800 0.077 0.000 1.163 19 D HN 0.194 nan 8.370 nan 0.000 0.472 20 K N 1.560 122.016 120.400 0.093 0.000 2.274 20 K HA 0.220 4.538 4.320 -0.002 0.000 0.262 20 K C -0.156 176.488 176.600 0.073 0.000 0.961 20 K CA -0.690 55.643 56.287 0.076 0.000 0.833 20 K CB 1.453 34.003 32.500 0.083 0.000 1.102 20 K HN 0.224 nan 8.250 nan 0.000 0.436 21 R N 5.012 125.544 120.500 0.055 0.000 2.202 21 R HA 0.322 4.661 4.340 -0.002 0.000 0.334 21 R C -0.976 175.343 176.300 0.032 0.000 1.036 21 R CA -0.298 55.834 56.100 0.054 0.000 0.878 21 R CB 0.239 30.564 30.300 0.041 0.000 1.067 21 R HN 0.531 nan 8.270 nan 0.000 0.457 22 L N 5.615 126.864 121.223 0.045 0.000 2.322 22 L HA 0.424 4.763 4.340 -0.002 0.000 0.281 22 L C -1.009 175.768 176.870 -0.156 0.000 1.014 22 L CA -1.249 53.548 54.840 -0.073 0.000 0.815 22 L CB 1.671 43.719 42.059 -0.018 0.000 1.247 22 L HN 0.481 nan 8.230 nan 0.000 0.421 23 L N 4.113 125.158 121.223 -0.297 0.000 2.296 23 L HA 0.483 4.822 4.340 -0.002 0.000 0.286 23 L C -0.761 175.903 176.870 -0.343 0.000 1.023 23 L CA -0.187 54.544 54.840 -0.182 0.000 0.812 23 L CB 0.962 42.990 42.059 -0.051 0.000 1.223 23 L HN 0.248 nan 8.230 nan 0.000 0.421 24 Y N 0.172 120.558 120.300 0.143 0.000 2.429 24 Y HA 0.534 5.082 4.550 -0.002 0.000 0.342 24 Y C 0.488 176.474 175.900 0.144 0.000 1.004 24 Y CA -0.899 57.272 58.100 0.118 0.000 1.075 24 Y CB 2.131 40.636 38.460 0.075 0.000 1.214 24 Y HN 0.502 nan 8.280 nan 0.000 0.455 25 S N 2.240 118.077 115.700 0.227 0.000 2.439 25 S HA 0.060 4.529 4.470 -0.002 0.000 0.282 25 S C 1.003 175.647 174.600 0.073 0.000 1.170 25 S CA -0.486 57.801 58.200 0.144 0.000 1.054 25 S CB 0.933 64.181 63.200 0.081 0.000 0.956 25 S HN 0.916 nan 8.310 nan 0.000 0.490 26 Q N 4.656 124.498 119.800 0.070 0.000 2.096 26 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 26 Q C 2.121 177.919 176.000 -0.338 0.000 0.982 26 Q CA 1.884 57.555 55.803 -0.219 0.000 0.850 26 Q CB -0.450 28.193 28.738 -0.157 0.000 0.901 26 Q HN 0.988 nan 8.270 nan 0.000 0.422 27 A N 1.160 123.883 122.820 -0.162 0.000 1.873 27 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 27 A C 1.969 179.493 177.584 -0.100 0.000 1.193 27 A CA 1.974 53.935 52.037 -0.127 0.000 0.629 27 A CB -0.501 18.470 19.000 -0.049 0.000 0.826 27 A HN 0.364 nan 8.150 nan 0.000 0.447 28 K N -0.449 119.920 120.400 -0.051 0.000 2.147 28 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 28 K C 2.264 178.835 176.600 -0.048 0.000 1.049 28 K CA 0.964 57.236 56.287 -0.024 0.000 0.936 28 K CB -0.308 32.209 32.500 0.027 0.000 0.722 28 K HN 0.466 nan 8.250 nan 0.000 0.446 29 A N 1.805 124.573 122.820 -0.085 0.000 1.902 29 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 29 A C 1.894 179.394 177.584 -0.141 0.000 1.181 29 A CA 1.494 53.473 52.037 -0.097 0.000 0.623 29 A CB -0.339 18.603 19.000 -0.098 0.000 0.818 29 A HN 0.295 nan 8.150 nan 0.000 0.443 30 E N -0.471 119.604 120.200 -0.208 0.000 2.072 30 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 30 E C 2.289 178.766 176.600 -0.205 0.000 0.985 30 E CA 1.171 57.428 56.400 -0.237 0.000 0.801 30 E CB -0.248 29.337 29.700 -0.191 0.000 0.750 30 E HN 0.609 nan 8.360 nan 0.000 0.452 31 S N 1.022 116.704 115.700 -0.031 0.000 2.365 31 S HA -0.267 4.202 4.470 -0.002 0.000 0.225 31 S C 1.694 176.280 174.600 -0.023 0.000 1.039 31 S CA 1.938 60.181 58.200 0.072 0.000 1.033 31 S CB -0.427 62.764 63.200 -0.014 0.000 0.887 31 S HN 0.268 nan 8.310 nan 0.000 0.447 32 N N 0.761 119.404 118.700 -0.094 0.000 2.036 32 N HA -0.159 4.580 4.740 -0.002 0.000 0.195 32 N C 2.095 177.486 175.510 -0.199 0.000 1.037 32 N CA 1.786 54.808 53.050 -0.046 0.000 0.855 32 N CB -0.340 38.190 38.487 0.070 0.000 1.033 32 N HN 0.691 nan 8.380 nan 0.000 0.423 33 S N 0.428 115.863 115.700 -0.442 0.000 2.419 33 S HA -0.179 4.289 4.470 -0.002 0.000 0.235 33 S C 1.561 175.749 174.600 -0.686 0.000 1.019 33 S CA 0.940 58.598 58.200 -0.903 0.000 0.982 33 S CB -0.469 61.861 63.200 -1.450 0.000 0.789 33 S HN 0.386 nan 8.310 nan 0.000 0.490 34 H N 0.833 119.778 119.070 -0.209 0.000 2.317 34 H HA 0.091 4.646 4.556 -0.003 0.000 0.304 34 H C 2.024 177.322 175.328 -0.050 0.000 1.067 34 H CA 1.679 57.669 56.048 -0.096 0.000 1.352 34 H CB -0.960 28.797 29.762 -0.009 0.000 1.398 34 H HN 0.529 nan 8.280 nan 0.000 0.510 35 H N 0.659 119.718 119.070 -0.017 0.000 2.557 35 H HA 0.122 4.676 4.556 -0.002 0.000 0.287 35 H C 0.598 175.878 175.328 -0.081 0.000 1.043 35 H CA 0.618 56.668 56.048 0.003 0.000 1.226 35 H CB -0.132 29.673 29.762 0.071 0.000 1.361 35 H HN 0.261 nan 8.280 nan 0.000 0.592 36 A N 1.708 124.395 122.820 -0.222 0.000 2.301 36 A HA 0.375 4.694 4.320 -0.002 0.000 0.312 36 A C -2.092 175.217 177.584 -0.458 0.000 1.182 36 A CA -1.737 49.941 52.037 -0.597 0.000 0.826 36 A CB 0.557 18.844 19.000 -1.189 0.000 1.134 36 A HN 0.010 nan 8.150 nan 0.000 0.501 37 P HA -0.092 nan 4.420 nan 0.000 0.267 37 P C -0.313 176.909 177.300 -0.130 0.000 1.195 37 P CA 0.013 62.940 63.100 -0.288 0.000 0.773 37 P CB 0.614 32.115 31.700 -0.332 0.000 0.837 38 L N 2.533 123.753 121.223 -0.005 0.000 2.512 38 L HA 0.198 4.536 4.340 -0.002 0.000 0.247 38 L C -0.003 176.971 176.870 0.174 0.000 1.204 38 L CA 0.256 55.161 54.840 0.110 0.000 1.153 38 L CB -1.017 41.098 42.059 0.093 0.000 1.415 38 L HN 0.534 nan 8.230 nan 0.000 0.406 39 S N 0.933 116.708 115.700 0.126 0.000 2.732 39 S HA 0.493 4.961 4.470 -0.002 0.000 0.293 39 S C -0.894 173.777 174.600 0.118 0.000 1.159 39 S CA -0.861 57.409 58.200 0.116 0.000 0.847 39 S CB 2.427 65.676 63.200 0.081 0.000 1.169 39 S HN 0.352 nan 8.310 nan 0.000 0.501 40 D N 0.146 120.606 120.400 0.099 0.000 2.458 40 D HA 0.474 5.112 4.640 -0.002 0.000 0.258 40 D C 0.616 177.003 176.300 0.144 0.000 1.134 40 D CA 0.518 54.605 54.000 0.144 0.000 0.915 40 D CB -0.033 40.818 40.800 0.085 0.000 1.028 40 D HN 1.237 nan 8.370 nan 0.000 0.508 41 G N 3.647 112.567 108.800 0.200 0.000 2.222 41 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.234 41 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.234 41 G C 0.410 175.375 174.900 0.108 0.000 0.698 41 G CA 0.302 45.504 45.100 0.170 0.000 1.094 41 G HN 0.589 nan 8.290 nan 0.000 0.316 42 K N 0.108 120.585 120.400 0.129 0.000 2.702 42 K HA 0.146 4.465 4.320 -0.002 0.000 0.182 42 K C 0.760 177.447 176.600 0.145 0.000 1.167 42 K CA 0.302 56.652 56.287 0.105 0.000 1.128 42 K CB 0.611 33.160 32.500 0.081 0.000 0.838 42 K HN 0.709 nan 8.250 nan 0.000 0.491 43 T N -3.825 110.849 114.554 0.200 0.000 2.952 43 T HA 0.395 4.744 4.350 -0.002 0.000 0.286 43 T C 1.460 176.301 174.700 0.235 0.000 1.024 43 T CA -0.240 62.029 62.100 0.281 0.000 1.029 43 T CB 1.765 70.909 68.868 0.460 0.000 1.094 43 T HN 0.083 nan 8.240 nan 0.000 0.515 44 G N 1.081 110.011 108.800 0.217 0.000 2.529 44 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.219 44 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.219 44 G C 1.766 176.774 174.900 0.180 0.000 1.177 44 G CA 1.436 46.628 45.100 0.153 0.000 0.773 44 G HN 1.110 nan 8.290 nan 0.000 0.573 45 S N -0.620 115.236 115.700 0.260 0.000 2.489 45 S HA 0.080 4.549 4.470 -0.002 0.000 0.228 45 S C 1.605 176.394 174.600 0.314 0.000 0.995 45 S CA 1.505 59.906 58.200 0.336 0.000 0.934 45 S CB -0.112 63.395 63.200 0.512 0.000 0.771 45 S HN 1.781 nan 8.310 nan 0.000 0.522 46 S N -1.933 113.932 115.700 0.274 0.000 2.252 46 S HA -0.168 4.300 4.470 -0.002 0.000 0.255 46 S C -0.291 174.404 174.600 0.160 0.000 1.283 46 S CA 0.208 58.495 58.200 0.144 0.000 1.272 46 S CB -2.476 60.715 63.200 -0.015 0.000 1.577 46 S HN 0.638 nan 8.310 nan 0.000 0.626 47 Y N 3.137 123.712 120.300 0.458 0.000 2.420 47 Y HA 0.744 5.293 4.550 -0.002 0.000 0.334 47 Y C -1.995 174.232 175.900 0.545 0.000 1.094 47 Y CA -1.734 56.627 58.100 0.435 0.000 1.126 47 Y CB 1.339 39.980 38.460 0.302 0.000 1.217 47 Y HN 0.094 nan 8.280 nan 0.000 0.462 48 P HA 0.228 nan 4.420 nan 0.000 0.278 48 P C -1.283 176.213 177.300 0.328 0.000 1.258 48 P CA -0.012 63.407 63.100 0.532 0.000 0.811 48 P CB 1.717 33.646 31.700 0.382 0.000 1.063 49 H N -2.374 116.865 119.070 0.280 0.000 2.990 49 H HA 0.385 4.940 4.556 -0.002 0.000 0.336 49 H C -1.413 174.060 175.328 0.241 0.000 1.306 49 H CA -1.079 55.078 56.048 0.182 0.000 1.118 49 H CB -0.408 29.387 29.762 0.054 0.000 1.856 49 H HN 0.372 nan 8.280 nan 0.000 0.538 50 W N 2.975 124.424 121.300 0.247 0.000 2.385 50 W HA 0.183 4.843 4.660 0.000 0.000 0.336 50 W C -1.116 175.517 176.519 0.189 0.000 1.351 50 W CA -0.550 56.845 57.345 0.083 0.000 1.295 50 W CB -0.117 29.066 29.460 -0.462 0.000 1.239 50 W HN 0.476 nan 8.180 nan 0.000 0.565 51 F N 8.255 128.144 119.950 -0.101 0.000 2.308 51 F HA 0.187 4.713 4.527 -0.002 0.000 0.370 51 F C 1.714 177.125 175.800 -0.648 0.000 1.100 51 F CA -0.299 57.520 58.000 -0.303 0.000 1.108 51 F CB 0.653 39.600 39.000 -0.089 0.000 1.293 51 F HN 0.441 nan 8.300 nan 0.000 0.478 52 T N 1.223 114.895 114.554 -1.470 0.000 2.867 52 T HA -0.142 4.206 4.350 -0.002 0.000 0.268 52 T C 1.375 175.661 174.700 -0.690 0.000 1.057 52 T CA 1.418 62.745 62.100 -1.289 0.000 1.136 52 T CB -0.465 67.667 68.868 -1.226 0.000 0.874 52 T HN 0.702 nan 8.240 nan 0.000 0.466 53 N N 0.916 118.957 118.700 -1.098 0.000 2.708 53 N HA -0.170 4.568 4.740 -0.002 0.000 0.251 53 N C 0.789 176.008 175.510 -0.486 0.000 1.123 53 N CA 1.665 54.309 53.050 -0.676 0.000 0.739 53 N CB -1.600 36.812 38.487 -0.123 0.000 1.113 53 N HN 1.357 nan 8.380 nan 0.000 0.561 54 G N -2.348 106.153 108.800 -0.497 0.000 2.165 54 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.226 54 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.226 54 G C -0.541 174.096 174.900 -0.439 0.000 1.035 54 G CA 0.282 45.112 45.100 -0.450 0.000 0.744 54 G HN 0.484 nan 8.290 nan 0.000 0.501 55 Y N 0.153 120.367 120.300 -0.143 0.000 2.524 55 Y HA 0.517 5.066 4.550 -0.002 0.000 0.347 55 Y C 0.406 176.333 175.900 0.044 0.000 1.005 55 Y CA -0.873 57.219 58.100 -0.014 0.000 1.025 55 Y CB 1.485 39.986 38.460 0.068 0.000 1.275 55 Y HN 0.302 nan 8.280 nan 0.000 0.460 56 D N -0.589 119.978 120.400 0.278 0.000 2.433 56 D HA 0.305 4.944 4.640 -0.002 0.000 0.255 56 D C 1.454 177.986 176.300 0.387 0.000 1.226 56 D CA -0.366 53.803 54.000 0.282 0.000 1.015 56 D CB 0.529 41.424 40.800 0.158 0.000 1.091 56 D HN 0.690 nan 8.370 nan 0.000 0.527 57 G N -0.967 108.026 108.800 0.322 0.000 2.564 57 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 57 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 57 G C 1.021 175.909 174.900 -0.020 0.000 1.124 57 G CA 0.367 45.499 45.100 0.053 0.000 0.764 57 G HN 0.422 nan 8.290 nan 0.000 0.550 58 N N 0.036 118.759 118.700 0.040 0.000 2.420 58 N HA 0.095 4.834 4.740 -0.002 0.000 0.185 58 N C 1.737 177.243 175.510 -0.005 0.000 1.033 58 N CA 1.326 54.377 53.050 0.001 0.000 0.879 58 N CB 0.460 38.959 38.487 0.019 0.000 1.071 58 N HN 0.384 nan 8.380 nan 0.000 0.437 59 G N 0.639 109.461 108.800 0.037 0.000 2.559 59 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.202 59 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.202 59 G C -0.101 174.833 174.900 0.056 0.000 0.992 59 G CA -0.415 44.655 45.100 -0.049 0.000 0.764 59 G HN 0.228 nan 8.290 nan 0.000 0.525 60 K N 1.222 121.699 120.400 0.128 0.000 2.368 60 K HA 0.597 4.916 4.320 -0.002 0.000 0.282 60 K C 0.369 177.125 176.600 0.259 0.000 1.035 60 K CA -0.561 55.819 56.287 0.154 0.000 0.973 60 K CB 0.689 33.245 32.500 0.095 0.000 0.957 60 K HN 0.226 nan 8.250 nan 0.000 0.474 61 L N 5.865 127.242 121.223 0.257 0.000 2.367 61 L HA 0.240 4.579 4.340 -0.002 0.000 0.275 61 L C -0.441 176.447 176.870 0.030 0.000 1.129 61 L CA -0.127 54.804 54.840 0.152 0.000 0.839 61 L CB 0.313 42.414 42.059 0.070 0.000 1.133 61 L HN 0.599 nan 8.230 nan 0.000 0.453 62 I N 5.708 126.254 120.570 -0.040 0.000 2.581 62 I HA 0.019 4.188 4.170 -0.002 0.000 0.285 62 I C 0.750 176.831 176.117 -0.061 0.000 1.129 62 I CA 0.036 61.306 61.300 -0.051 0.000 1.397 62 I CB -0.138 37.807 38.000 -0.092 0.000 1.399 62 I HN 0.650 nan 8.210 nan 0.000 0.537 63 K N 5.429 125.808 120.400 -0.035 0.000 2.530 63 K HA -0.067 4.251 4.320 -0.002 0.000 0.280 63 K C 0.886 177.457 176.600 -0.049 0.000 1.004 63 K CA 1.061 57.327 56.287 -0.034 0.000 1.071 63 K CB 0.167 32.654 32.500 -0.022 0.000 0.876 63 K HN 0.958 nan 8.250 nan 0.000 0.487 64 G N 4.167 112.937 108.800 -0.050 0.000 2.289 64 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.280 64 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.280 64 G C -0.371 174.484 174.900 -0.075 0.000 1.089 64 G CA 0.104 45.172 45.100 -0.054 0.000 0.939 64 G HN 0.577 nan 8.290 nan 0.000 0.499 65 R N -1.018 119.425 120.500 -0.096 0.000 2.707 65 R HA 0.741 5.079 4.340 -0.002 0.000 0.272 65 R C -0.869 175.343 176.300 -0.146 0.000 1.011 65 R CA -0.508 55.514 56.100 -0.131 0.000 0.893 65 R CB 1.594 31.789 30.300 -0.176 0.000 1.233 65 R HN 0.241 nan 8.270 nan 0.000 0.464 66 T N 2.305 116.767 114.554 -0.153 0.000 2.890 66 T HA 0.408 4.757 4.350 -0.002 0.000 0.295 66 T C -2.462 172.133 174.700 -0.175 0.000 0.993 66 T CA -1.250 60.764 62.100 -0.144 0.000 0.979 66 T CB 1.972 70.785 68.868 -0.092 0.000 0.967 66 T HN 0.211 nan 8.240 nan 0.000 0.441 67 P HA 0.274 nan 4.420 nan 0.000 0.272 67 P C -0.025 177.207 177.300 -0.113 0.000 1.230 67 P CA -0.759 62.219 63.100 -0.202 0.000 0.788 67 P CB 0.478 32.039 31.700 -0.231 0.000 0.949 68 I N 1.554 122.060 120.570 -0.107 0.000 2.634 68 I HA 0.076 4.244 4.170 -0.002 0.000 0.284 68 I C 0.936 176.884 176.117 -0.283 0.000 1.124 68 I CA 0.045 61.190 61.300 -0.257 0.000 1.417 68 I CB 0.026 37.730 38.000 -0.494 0.000 1.396 68 I HN 0.274 nan 8.210 nan 0.000 0.571 69 K N 5.729 125.971 120.400 -0.263 0.000 2.292 69 K HA 0.221 4.540 4.320 -0.002 0.000 0.270 69 K C 0.140 176.634 176.600 -0.176 0.000 1.062 69 K CA -0.396 55.822 56.287 -0.115 0.000 0.916 69 K CB 0.568 33.049 32.500 -0.032 0.000 1.166 69 K HN 0.337 nan 8.250 nan 0.000 0.458 70 F N 1.014 121.022 119.950 0.097 0.000 2.615 70 F HA 0.082 4.607 4.527 -0.002 0.000 0.297 70 F C 1.763 177.629 175.800 0.109 0.000 1.124 70 F CA 1.037 59.091 58.000 0.089 0.000 1.451 70 F CB 0.204 39.230 39.000 0.043 0.000 1.103 70 F HN 0.901 nan 8.300 nan 0.000 0.569 71 G N 0.736 109.680 108.800 0.241 0.000 2.143 71 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.249 71 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.249 71 G C 0.305 175.314 174.900 0.181 0.000 0.981 71 G CA 0.232 45.447 45.100 0.192 0.000 0.665 71 G HN 0.376 nan 8.290 nan 0.000 0.528 72 K N -0.457 120.057 120.400 0.189 0.000 2.565 72 K HA 0.708 5.027 4.320 -0.002 0.000 0.249 72 K C 1.468 178.138 176.600 0.117 0.000 0.958 72 K CA -0.053 56.316 56.287 0.138 0.000 0.806 72 K CB 1.072 33.646 32.500 0.124 0.000 1.194 72 K HN 0.501 nan 8.250 nan 0.000 0.434 73 A N 3.319 126.191 122.820 0.086 0.000 1.882 73 A HA -0.281 4.038 4.320 -0.002 0.000 0.220 73 A C 1.334 178.953 177.584 0.058 0.000 1.253 73 A CA 2.500 54.576 52.037 0.066 0.000 0.664 73 A CB -0.751 18.273 19.000 0.041 0.000 0.838 73 A HN 0.944 nan 8.150 nan 0.000 0.460 74 D N -1.333 119.090 120.400 0.037 0.000 2.228 74 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 74 D C 1.863 178.192 176.300 0.048 0.000 0.988 74 D CA 1.341 55.353 54.000 0.021 0.000 0.864 74 D CB -0.388 40.413 40.800 0.002 0.000 0.928 74 D HN 0.513 nan 8.370 nan 0.000 0.469 75 c N 0.039 118.678 118.600 0.064 0.000 2.519 75 c HA 0.029 4.597 4.570 -0.002 0.000 0.281 75 c C 2.043 176.267 174.090 0.224 0.000 1.331 75 c CA -0.013 56.361 56.329 0.076 0.000 1.725 75 c CB -0.304 42.210 42.510 0.008 0.000 2.079 75 c HN 0.332 nan 8.230 nan 0.000 0.496 76 D N 0.389 120.926 120.400 0.228 0.000 2.277 76 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 76 D C 1.259 177.671 176.300 0.187 0.000 0.962 76 D CA 0.446 54.596 54.000 0.250 0.000 0.865 76 D CB -0.346 40.574 40.800 0.200 0.000 0.939 76 D HN 0.421 nan 8.370 nan 0.000 0.510 77 R N 1.705 122.281 120.500 0.126 0.000 2.585 77 R HA 0.052 4.390 4.340 -0.002 0.000 0.275 77 R C -2.393 173.931 176.300 0.040 0.000 1.018 77 R CA -1.025 55.120 56.100 0.075 0.000 1.072 77 R CB 0.245 30.574 30.300 0.047 0.000 0.953 77 R HN -0.116 nan 8.270 nan 0.000 0.419 78 P HA 0.052 nan 4.420 nan 0.000 0.266 78 P C -2.306 174.930 177.300 -0.107 0.000 1.195 78 P CA -0.739 62.090 63.100 -0.452 0.000 0.768 78 P CB 0.387 31.822 31.700 -0.441 0.000 0.838 79 P HA 0.192 nan 4.420 nan 0.000 0.276 79 P C -0.857 176.260 177.300 -0.305 0.000 1.252 79 P CA -0.180 62.862 63.100 -0.096 0.000 0.802 79 P CB 0.604 32.430 31.700 0.209 0.000 1.035 80 K N 1.206 121.246 120.400 -0.600 0.000 2.675 80 K HA 0.265 4.584 4.320 -0.002 0.000 0.224 80 K C -1.442 174.986 176.600 -0.288 0.000 1.003 80 K CA -0.459 55.568 56.287 -0.434 0.000 1.034 80 K CB -0.396 31.802 32.500 -0.503 0.000 1.218 80 K HN 0.534 nan 8.250 nan 0.000 0.507 81 H N 2.032 120.803 119.070 -0.498 0.000 2.505 81 H HA 0.517 5.073 4.556 -0.001 0.000 0.338 81 H C -0.932 174.059 175.328 -0.562 0.000 1.057 81 H CA -0.476 55.085 56.048 -0.812 0.000 1.202 81 H CB 1.439 30.154 29.762 -1.745 0.000 1.466 81 H HN 0.569 nan 8.280 nan 0.000 0.499 82 S N 3.504 118.684 115.700 -0.868 0.000 2.646 82 S HA 0.041 4.510 4.470 -0.002 0.000 0.276 82 S C 1.386 175.513 174.600 -0.788 0.000 1.222 82 S CA -0.734 57.106 58.200 -0.601 0.000 1.014 82 S CB 1.705 64.681 63.200 -0.373 0.000 0.991 82 S HN 0.739 nan 8.310 nan 0.000 0.533 83 Q N 1.676 121.221 119.800 -0.426 0.000 2.197 83 Q HA -0.255 4.084 4.340 -0.002 0.000 0.211 83 Q C 1.650 177.449 176.000 -0.335 0.000 0.993 83 Q CA 1.762 57.380 55.803 -0.308 0.000 0.883 83 Q CB -0.221 28.420 28.738 -0.162 0.000 0.916 83 Q HN 0.736 nan 8.270 nan 0.000 0.418 84 N N -1.249 117.238 118.700 -0.354 0.000 2.282 84 N HA 0.006 4.745 4.740 -0.002 0.000 0.185 84 N C 0.605 175.903 175.510 -0.354 0.000 1.099 84 N CA 1.025 53.920 53.050 -0.258 0.000 0.878 84 N CB 0.789 39.186 38.487 -0.150 0.000 0.993 84 N HN 0.184 nan 8.380 nan 0.000 0.481 85 G N 1.284 109.690 108.800 -0.658 0.000 2.326 85 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.286 85 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.286 85 G C 0.027 174.759 174.900 -0.280 0.000 1.096 85 G CA 0.455 45.146 45.100 -0.681 0.000 1.003 85 G HN 0.447 nan 8.290 nan 0.000 0.503 86 M N -0.243 119.253 119.600 -0.174 0.000 3.401 86 M HA 0.244 4.723 4.480 -0.002 0.000 0.488 86 M C 1.100 177.417 176.300 0.029 0.000 1.561 86 M CA 0.115 55.412 55.300 -0.006 0.000 0.745 86 M CB 1.026 33.625 32.600 -0.002 0.000 1.531 86 M HN 0.507 nan 8.290 nan 0.000 0.548 87 G N 1.503 110.296 108.800 -0.012 0.000 2.406 87 G HA2 0.148 4.107 3.960 -0.002 0.000 0.251 87 G HA3 0.148 4.107 3.960 -0.002 0.000 0.251 87 G C 0.991 175.927 174.900 0.060 0.000 1.271 87 G CA -0.386 44.712 45.100 -0.003 0.000 0.859 87 G HN 0.410 nan 8.290 nan 0.000 0.540 88 K N 1.411 121.836 120.400 0.041 0.000 2.520 88 K HA -0.115 4.203 4.320 -0.002 0.000 0.197 88 K C 0.401 177.033 176.600 0.055 0.000 1.044 88 K CA 1.433 57.747 56.287 0.045 0.000 0.938 88 K CB 0.166 32.678 32.500 0.021 0.000 0.767 88 K HN 0.482 nan 8.250 nan 0.000 0.481 89 D N 0.834 121.272 120.400 0.063 0.000 2.380 89 D HA 0.011 4.650 4.640 -0.002 0.000 0.212 89 D C -0.482 175.909 176.300 0.153 0.000 1.021 89 D CA -0.043 54.010 54.000 0.088 0.000 0.884 89 D CB 0.068 40.904 40.800 0.060 0.000 1.001 89 D HN 0.162 nan 8.370 nan 0.000 0.506 90 D N 1.002 121.479 120.400 0.128 0.000 2.601 90 D HA -0.026 4.613 4.640 -0.002 0.000 0.229 90 D C 0.099 176.572 176.300 0.289 0.000 1.140 90 D CA 1.173 55.272 54.000 0.164 0.000 0.862 90 D CB 0.143 41.061 40.800 0.198 0.000 1.192 90 D HN 0.375 nan 8.370 nan 0.000 0.480 91 H N -0.476 118.723 119.070 0.216 0.000 3.235 91 H HA 0.489 5.043 4.556 -0.003 0.000 0.324 91 H C -1.471 173.944 175.328 0.146 0.000 1.059 91 H CA -1.043 55.062 56.048 0.095 0.000 1.497 91 H CB -0.272 29.510 29.762 0.034 0.000 1.986 91 H HN 0.401 nan 8.280 nan 0.000 0.444 92 Y N 0.869 121.250 120.300 0.136 0.000 2.744 92 Y HA 0.650 5.198 4.550 -0.003 0.000 0.330 92 Y C -1.619 174.406 175.900 0.209 0.000 1.263 92 Y CA -1.866 56.307 58.100 0.123 0.000 1.065 92 Y CB 1.028 39.408 38.460 -0.134 0.000 1.306 92 Y HN 0.527 nan 8.280 nan 0.000 0.459 93 L N 2.084 123.603 121.223 0.492 0.000 2.399 93 L HA 0.607 4.946 4.340 -0.002 0.000 0.265 93 L C -0.682 176.380 176.870 0.320 0.000 1.089 93 L CA -0.843 54.154 54.840 0.262 0.000 0.802 93 L CB 1.264 43.504 42.059 0.302 0.000 1.180 93 L HN 0.542 nan 8.230 nan 0.000 0.454 94 L N 1.380 122.551 121.223 -0.087 0.000 2.381 94 L HA 0.464 4.802 4.340 -0.002 0.000 0.268 94 L C -0.577 176.180 176.870 -0.190 0.000 0.997 94 L CA -0.594 54.151 54.840 -0.157 0.000 0.818 94 L CB 2.306 43.981 42.059 -0.640 0.000 1.310 94 L HN 0.644 nan 8.230 nan 0.000 0.416 95 E N 2.016 122.199 120.200 -0.029 0.000 2.183 95 E HA 0.645 4.994 4.350 -0.002 0.000 0.271 95 E C -1.664 174.987 176.600 0.086 0.000 0.919 95 E CA -0.603 55.745 56.400 -0.087 0.000 0.781 95 E CB 2.748 32.350 29.700 -0.164 0.000 1.140 95 E HN 0.351 nan 8.360 nan 0.000 0.402 96 F N 2.578 122.442 119.950 -0.143 0.000 2.596 96 F HA 0.429 4.955 4.527 -0.002 0.000 0.311 96 F C -2.831 172.689 175.800 -0.466 0.000 1.116 96 F CA -2.427 55.461 58.000 -0.186 0.000 0.957 96 F CB 2.239 41.269 39.000 0.050 0.000 1.250 96 F HN 0.337 nan 8.300 nan 0.000 0.444 97 P HA 0.179 nan 4.420 nan 0.000 0.266 97 P C -1.014 175.632 177.300 -1.089 0.000 1.195 97 P CA 0.262 62.535 63.100 -1.378 0.000 0.768 97 P CB 0.870 31.514 31.700 -1.762 0.000 0.838 98 T N 2.276 116.175 114.554 -1.092 0.000 2.916 98 T HA 0.724 5.073 4.350 -0.002 0.000 0.305 98 T C -1.601 172.620 174.700 -0.798 0.000 1.119 98 T CA -0.453 61.221 62.100 -0.710 0.000 1.008 98 T CB 0.303 68.929 68.868 -0.404 0.000 1.129 98 T HN 0.050 nan 8.240 nan 0.000 0.480 99 F N 2.717 122.722 119.950 0.090 0.000 2.593 99 F HA 0.480 5.006 4.527 -0.002 0.000 0.320 99 F C -1.687 174.266 175.800 0.256 0.000 1.060 99 F CA -2.279 55.879 58.000 0.263 0.000 0.940 99 F CB 1.324 40.418 39.000 0.157 0.000 1.268 99 F HN 0.330 nan 8.300 nan 0.000 0.475 100 P HA -0.184 nan 4.420 nan 0.000 0.215 100 P C 0.675 178.034 177.300 0.098 0.000 1.157 100 P CA 1.848 64.908 63.100 -0.065 0.000 0.874 100 P CB -0.067 31.511 31.700 -0.203 0.000 0.790 101 D N -1.960 118.541 120.400 0.168 0.000 2.378 101 D HA 0.010 4.649 4.640 -0.002 0.000 0.222 101 D C 1.456 177.869 176.300 0.189 0.000 0.980 101 D CA 0.983 55.071 54.000 0.146 0.000 0.907 101 D CB -1.233 39.636 40.800 0.116 0.000 0.899 101 D HN 0.240 nan 8.370 nan 0.000 0.527 102 G N 0.587 109.537 108.800 0.249 0.000 2.189 102 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.267 102 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.267 102 G C 0.376 175.406 174.900 0.217 0.000 0.975 102 G CA 0.442 45.665 45.100 0.204 0.000 0.644 102 G HN 0.916 nan 8.290 nan 0.000 0.537 103 H N 1.027 120.193 119.070 0.160 0.000 2.948 103 H HA 0.304 4.859 4.556 -0.002 0.000 0.351 103 H C -0.614 174.853 175.328 0.232 0.000 1.079 103 H CA 0.386 56.506 56.048 0.120 0.000 1.407 103 H CB 0.643 30.416 29.762 0.019 0.000 1.373 103 H HN 0.207 nan 8.280 nan 0.000 0.605 104 D N 2.781 123.303 120.400 0.203 0.000 2.371 104 D HA -0.022 4.617 4.640 -0.002 0.000 0.256 104 D C -0.004 176.488 176.300 0.320 0.000 1.193 104 D CA 0.031 54.184 54.000 0.255 0.000 0.881 104 D CB 0.172 41.107 40.800 0.226 0.000 1.143 104 D HN 0.485 nan 8.370 nan 0.000 0.473 105 Y N 2.387 122.868 120.300 0.302 0.000 2.511 105 Y HA -0.023 4.525 4.550 -0.003 0.000 0.332 105 Y C 0.478 176.617 175.900 0.398 0.000 1.177 105 Y CA -0.087 58.167 58.100 0.256 0.000 1.422 105 Y CB 0.563 38.986 38.460 -0.061 0.000 1.271 105 Y HN 0.022 nan 8.280 nan 0.000 0.550 106 K N 8.227 128.372 120.400 -0.425 0.000 2.243 106 K HA 0.056 4.374 4.320 -0.002 0.000 0.232 106 K C 0.476 176.798 176.600 -0.463 0.000 1.237 106 K CA 0.070 56.122 56.287 -0.392 0.000 1.161 106 K CB -1.439 30.867 32.500 -0.324 0.000 1.505 106 K HN 0.684 nan 8.250 nan 0.000 0.271 107 F N -1.445 118.549 119.950 0.075 0.000 2.225 107 F HA -0.163 4.363 4.527 -0.002 0.000 0.302 107 F C 0.590 176.520 175.800 0.216 0.000 1.068 107 F CA 0.646 58.858 58.000 0.352 0.000 1.327 107 F CB -0.210 39.162 39.000 0.621 0.000 1.043 107 F HN 0.155 nan 8.300 nan 0.000 0.506 108 D N 0.968 121.132 120.400 -0.393 0.000 2.970 108 D HA 0.247 4.885 4.640 -0.002 0.000 0.282 108 D C -0.744 175.493 176.300 -0.106 0.000 1.291 108 D CA -0.097 53.823 54.000 -0.133 0.000 0.967 108 D CB 0.067 40.738 40.800 -0.215 0.000 1.017 108 D HN 0.288 nan 8.370 nan 0.000 0.512 109 S N 0.237 115.914 115.700 -0.039 0.000 2.680 109 S HA 0.382 4.851 4.470 -0.002 0.000 0.262 109 S C -0.735 173.885 174.600 0.034 0.000 1.138 109 S CA -1.092 57.090 58.200 -0.031 0.000 1.072 109 S CB 1.416 64.563 63.200 -0.090 0.000 1.097 109 S HN 0.104 nan 8.310 nan 0.000 0.468 110 K N 1.834 122.262 120.400 0.047 0.000 2.270 110 K HA 0.524 4.842 4.320 -0.002 0.000 0.255 110 K C -1.034 175.593 176.600 0.046 0.000 0.936 110 K CA -0.652 55.675 56.287 0.067 0.000 0.809 110 K CB 0.784 33.327 32.500 0.072 0.000 1.131 110 K HN 0.609 nan 8.250 nan 0.000 0.427 111 K N 2.383 122.813 120.400 0.049 0.000 5.349 111 K HA -0.103 4.216 4.320 -0.002 0.000 0.360 111 K C -2.525 174.089 176.600 0.023 0.000 0.960 111 K CA 0.285 56.593 56.287 0.036 0.000 1.134 111 K CB -0.687 31.832 32.500 0.032 0.000 1.782 111 K HN 0.509 nan 8.250 nan 0.000 0.408 112 P HA 0.207 nan 4.420 nan 0.000 0.290 112 P C -0.843 176.480 177.300 0.038 0.000 1.276 112 P CA -0.571 62.547 63.100 0.030 0.000 0.808 112 P CB 1.363 33.074 31.700 0.019 0.000 0.966 113 K N 1.859 122.300 120.400 0.070 0.000 2.205 113 K HA 0.137 4.455 4.320 -0.002 0.000 0.279 113 K C 0.169 176.841 176.600 0.120 0.000 1.027 113 K CA -0.467 55.884 56.287 0.108 0.000 0.932 113 K CB 0.712 33.305 32.500 0.156 0.000 1.032 113 K HN 0.435 nan 8.250 nan 0.000 0.466 114 E N 3.101 123.366 120.200 0.108 0.000 2.290 114 E HA -0.054 4.295 4.350 -0.002 0.000 0.277 114 E C -0.886 175.953 176.600 0.398 0.000 1.035 114 E CA -0.419 56.067 56.400 0.144 0.000 0.873 114 E CB 0.769 30.420 29.700 -0.082 0.000 1.029 114 E HN 0.518 nan 8.360 nan 0.000 0.419 115 D N 5.971 126.544 120.400 0.290 0.000 2.472 115 D HA -0.046 4.592 4.640 -0.002 0.000 0.248 115 D C -1.534 175.009 176.300 0.404 0.000 1.174 115 D CA -1.322 52.851 54.000 0.288 0.000 0.883 115 D CB 1.024 41.944 40.800 0.199 0.000 1.149 115 D HN 0.255 nan 8.370 nan 0.000 0.488 116 P HA 0.117 nan 4.420 nan 0.000 0.245 116 P C 0.751 177.987 177.300 -0.106 0.000 1.212 116 P CA 0.466 63.465 63.100 -0.167 0.000 0.774 116 P CB 0.014 31.430 31.700 -0.473 0.000 0.999 117 G N 2.004 110.897 108.800 0.155 0.000 2.697 117 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.240 117 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.240 117 G C -1.826 173.088 174.900 0.024 0.000 1.346 117 G CA 0.136 45.326 45.100 0.151 0.000 0.887 117 G HN 0.105 nan 8.290 nan 0.000 0.569 118 P HA 0.352 nan 4.420 nan 0.000 0.234 118 P C 0.759 177.955 177.300 -0.175 0.000 1.175 118 P CA 1.655 64.781 63.100 0.043 0.000 0.801 118 P CB 0.379 32.152 31.700 0.122 0.000 0.891 119 A N 0.556 123.199 122.820 -0.295 0.000 2.294 119 A HA 0.737 5.055 4.320 -0.002 0.000 0.330 119 A C 0.108 177.296 177.584 -0.660 0.000 1.133 119 A CA -0.472 51.256 52.037 -0.514 0.000 0.836 119 A CB 1.118 19.658 19.000 -0.768 0.000 1.190 119 A HN -0.104 nan 8.150 nan 0.000 0.492 120 R N -0.305 119.813 120.500 -0.637 0.000 2.774 120 R HA 0.565 4.904 4.340 -0.002 0.000 0.272 120 R C -1.541 174.440 176.300 -0.531 0.000 1.000 120 R CA -0.697 55.044 56.100 -0.599 0.000 0.906 120 R CB 1.543 31.518 30.300 -0.541 0.000 1.227 120 R HN 0.688 nan 8.270 nan 0.000 0.468 121 V N 2.280 121.957 119.914 -0.394 0.000 2.483 121 V HA 0.523 4.642 4.120 -0.002 0.000 0.295 121 V C -0.792 175.134 176.094 -0.281 0.000 1.035 121 V CA -0.740 61.357 62.300 -0.338 0.000 0.896 121 V CB 1.453 33.172 31.823 -0.174 0.000 0.986 121 V HN 0.577 nan 8.190 nan 0.000 0.447 122 I N 8.949 129.223 120.570 -0.494 0.000 2.359 122 I HA 0.502 4.671 4.170 -0.002 0.000 0.284 122 I C -0.416 175.438 176.117 -0.439 0.000 1.018 122 I CA -0.080 60.916 61.300 -0.507 0.000 1.173 122 I CB 0.987 38.507 38.000 -0.801 0.000 1.326 122 I HN 0.742 nan 8.210 nan 0.000 0.462 123 Y N 3.187 123.254 120.300 -0.389 0.000 2.650 123 Y HA 0.902 5.451 4.550 -0.002 0.000 0.331 123 Y C 0.440 176.231 175.900 -0.181 0.000 1.082 123 Y CA -1.791 56.128 58.100 -0.301 0.000 1.171 123 Y CB -0.204 38.135 38.460 -0.202 0.000 1.326 123 Y HN 0.487 nan 8.280 nan 0.000 0.513 124 T N -1.622 112.885 114.554 -0.078 0.000 2.862 124 T HA 0.466 4.814 4.350 -0.002 0.000 0.276 124 T C -1.479 173.133 174.700 -0.148 0.000 0.974 124 T CA -0.458 61.571 62.100 -0.118 0.000 0.966 124 T CB 1.187 70.022 68.868 -0.057 0.000 1.072 124 T HN 0.791 nan 8.240 nan 0.000 0.538 125 Y N 1.786 121.887 120.300 -0.331 0.000 2.391 125 Y HA 0.505 5.053 4.550 -0.003 0.000 0.341 125 Y C -2.249 173.490 175.900 -0.270 0.000 0.965 125 Y CA -2.462 55.387 58.100 -0.418 0.000 1.067 125 Y CB 2.684 40.570 38.460 -0.957 0.000 1.199 125 Y HN 0.465 nan 8.280 nan 0.000 0.450 126 P HA 0.066 nan 4.420 nan 0.000 0.267 126 P C -0.307 176.773 177.300 -0.368 0.000 1.289 126 P CA 0.503 63.020 63.100 -0.970 0.000 0.866 126 P CB 0.611 31.701 31.700 -1.016 0.000 1.309 127 N N 1.634 120.205 118.700 -0.214 0.000 2.512 127 N HA -0.063 4.676 4.740 -0.002 0.000 0.183 127 N C 0.316 175.834 175.510 0.013 0.000 1.073 127 N CA 0.447 53.447 53.050 -0.083 0.000 0.911 127 N CB -0.426 38.026 38.487 -0.059 0.000 0.964 127 N HN 0.219 nan 8.380 nan 0.000 0.447 128 K N 0.332 120.765 120.400 0.056 0.000 3.244 128 K HA -0.117 4.202 4.320 -0.002 0.000 0.270 128 K C -1.032 175.651 176.600 0.139 0.000 1.016 128 K CA 0.077 56.492 56.287 0.213 0.000 0.754 128 K CB -1.560 31.035 32.500 0.158 0.000 1.326 128 K HN -0.017 nan 8.250 nan 0.000 0.465 129 V N 1.986 121.957 119.914 0.093 0.000 2.406 129 V HA 0.174 4.293 4.120 -0.002 0.000 0.272 129 V C 0.420 176.548 176.094 0.058 0.000 1.043 129 V CA -0.547 61.798 62.300 0.075 0.000 0.915 129 V CB 0.500 32.342 31.823 0.030 0.000 0.988 129 V HN 0.267 nan 8.190 nan 0.000 0.466 130 F N 4.847 124.764 119.950 -0.055 0.000 2.557 130 F HA 0.090 4.615 4.527 -0.002 0.000 0.384 130 F C 1.128 176.836 175.800 -0.153 0.000 1.057 130 F CA 0.156 58.082 58.000 -0.123 0.000 1.169 130 F CB 0.391 39.319 39.000 -0.121 0.000 1.070 130 F HN 0.596 nan 8.300 nan 0.000 0.554 131 c N 3.683 121.699 118.600 -0.973 0.000 2.587 131 c HA 0.682 5.251 4.570 -0.002 0.000 0.287 131 c C 1.185 174.661 174.090 -1.023 0.000 1.374 131 c CA 0.461 56.221 56.329 -0.947 0.000 1.770 131 c CB -0.564 41.098 42.510 -1.414 0.000 2.137 131 c HN 1.048 nan 8.230 nan 0.000 0.550 132 G N -0.602 107.294 108.800 -1.506 0.000 2.341 132 G HA2 0.482 4.441 3.960 -0.002 0.000 0.299 132 G HA3 0.482 4.441 3.960 -0.002 0.000 0.299 132 G C -2.025 172.163 174.900 -1.186 0.000 1.274 132 G CA -0.515 43.803 45.100 -1.304 0.000 0.853 132 G HN 0.121 nan 8.290 nan 0.000 0.493 133 I N 1.032 120.891 120.570 -1.185 0.000 2.466 133 I HA 0.559 4.727 4.170 -0.002 0.000 0.289 133 I C 0.141 176.087 176.117 -0.286 0.000 1.026 133 I CA -1.143 59.740 61.300 -0.695 0.000 1.078 133 I CB 1.837 39.409 38.000 -0.714 0.000 1.249 133 I HN 0.572 nan 8.210 nan 0.000 0.429 134 V N 2.903 122.629 119.914 -0.313 0.000 3.113 134 V HA 1.068 5.187 4.120 -0.002 0.000 0.316 134 V C -0.437 175.484 176.094 -0.287 0.000 1.125 134 V CA -0.524 61.651 62.300 -0.208 0.000 1.026 134 V CB 1.833 33.523 31.823 -0.223 0.000 1.080 134 V HN 0.880 nan 8.190 nan 0.000 0.444 135 A N 0.248 122.941 122.820 -0.211 0.000 2.608 135 A HA 0.727 5.046 4.320 -0.002 0.000 0.292 135 A C -0.980 176.504 177.584 -0.165 0.000 1.066 135 A CA -0.750 51.141 52.037 -0.245 0.000 0.676 135 A CB 1.114 20.037 19.000 -0.129 0.000 1.277 135 A HN 1.081 nan 8.150 nan 0.000 0.413 136 H N 0.705 119.754 119.070 -0.035 0.000 2.679 136 H HA 0.196 4.750 4.556 -0.002 0.000 0.369 136 H C 0.811 176.137 175.328 -0.003 0.000 1.178 136 H CA 0.497 56.535 56.048 -0.016 0.000 1.419 136 H CB 1.073 30.828 29.762 -0.011 0.000 1.458 136 H HN 0.759 nan 8.280 nan 0.000 0.605 137 Q N 0.965 120.840 119.800 0.125 0.000 2.165 137 Q HA 0.010 4.349 4.340 -0.002 0.000 0.197 137 Q C 0.554 176.570 176.000 0.027 0.000 0.952 137 Q CA 0.652 56.488 55.803 0.055 0.000 0.848 137 Q CB 0.556 29.301 28.738 0.013 0.000 0.931 137 Q HN 0.370 nan 8.270 nan 0.000 0.470 138 R N 0.104 120.582 120.500 -0.036 0.000 2.288 138 R HA 0.361 4.700 4.340 -0.002 0.000 0.326 138 R C 0.264 176.533 176.300 -0.052 0.000 0.959 138 R CA 0.491 56.509 56.100 -0.137 0.000 0.834 138 R CB 0.590 30.638 30.300 -0.419 0.000 1.157 138 R HN 0.272 nan 8.270 nan 0.000 0.470 139 G N 3.925 112.812 108.800 0.145 0.000 2.629 139 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.313 139 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.313 139 G C 0.017 175.006 174.900 0.149 0.000 1.217 139 G CA 0.690 45.931 45.100 0.234 0.000 0.994 139 G HN 0.771 nan 8.290 nan 0.000 0.549 140 N N 0.975 119.725 118.700 0.083 0.000 2.480 140 N HA 0.314 5.052 4.740 -0.002 0.000 0.281 140 N C -0.301 175.001 175.510 -0.346 0.000 1.381 140 N CA -0.310 52.767 53.050 0.044 0.000 0.903 140 N CB 0.700 39.255 38.487 0.113 0.000 1.274 140 N HN 0.359 nan 8.380 nan 0.000 0.505 141 Q N -0.243 119.249 119.800 -0.513 0.000 2.605 141 Q HA 0.596 4.934 4.340 -0.002 0.000 0.296 141 Q C 0.528 176.188 176.000 -0.565 0.000 1.056 141 Q CA -0.513 54.919 55.803 -0.620 0.000 0.778 141 Q CB 2.046 30.631 28.738 -0.256 0.000 1.497 141 Q HN 0.258 nan 8.270 nan 0.000 0.443 142 G N 1.138 109.751 108.800 -0.310 0.000 2.568 142 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.222 142 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.222 142 G C -0.871 174.073 174.900 0.073 0.000 1.321 142 G CA 0.100 45.142 45.100 -0.097 0.000 0.893 142 G HN 0.733 nan 8.290 nan 0.000 0.569 143 D N -0.520 119.965 120.400 0.142 0.000 2.511 143 D HA 0.663 5.302 4.640 -0.002 0.000 0.276 143 D C 0.476 176.934 176.300 0.262 0.000 1.220 143 D CA -0.767 53.346 54.000 0.189 0.000 1.077 143 D CB 0.513 41.354 40.800 0.069 0.000 1.126 143 D HN 0.609 nan 8.370 nan 0.000 0.583 144 L N -0.987 120.304 121.223 0.112 0.000 2.329 144 L HA 0.558 4.897 4.340 -0.002 0.000 0.279 144 L C 0.120 176.999 176.870 0.016 0.000 1.014 144 L CA -0.879 53.934 54.840 -0.044 0.000 0.814 144 L CB 1.408 43.398 42.059 -0.115 0.000 1.257 144 L HN 0.217 nan 8.230 nan 0.000 0.424 145 R N 2.201 122.689 120.500 -0.021 0.000 2.561 145 R HA 0.458 4.797 4.340 -0.002 0.000 0.297 145 R C -1.036 175.260 176.300 -0.007 0.000 0.969 145 R CA -1.219 54.879 56.100 -0.003 0.000 0.879 145 R CB 2.347 32.652 30.300 0.008 0.000 1.178 145 R HN 0.340 nan 8.270 nan 0.000 0.445 146 L N 2.463 123.679 121.223 -0.011 0.000 2.573 146 L HA -0.073 4.266 4.340 -0.002 0.000 0.290 146 L C -0.580 176.373 176.870 0.139 0.000 1.247 146 L CA 0.578 55.445 54.840 0.045 0.000 0.876 146 L CB 0.208 42.261 42.059 -0.010 0.000 1.123 146 L HN 0.678 nan 8.230 nan 0.000 0.505 147 c N 2.497 121.277 118.600 0.299 0.000 2.345 147 c HA 0.742 5.311 4.570 -0.002 0.000 0.370 147 c C 0.431 174.729 174.090 0.347 0.000 1.209 147 c CA -0.603 55.925 56.329 0.332 0.000 2.133 147 c CB 1.236 43.982 42.510 0.393 0.000 2.293 147 c HN 0.957 nan 8.230 nan 0.000 0.544 148 S N 1.126 116.924 115.700 0.163 0.000 2.646 148 S HA 0.768 5.237 4.470 -0.002 0.000 0.276 148 S C -0.605 173.868 174.600 -0.211 0.000 1.222 148 S CA -0.326 57.853 58.200 -0.034 0.000 1.014 148 S CB 0.853 64.032 63.200 -0.035 0.000 0.991 148 S HN 1.032 nan 8.310 nan 0.000 0.533 149 H N 0.000 118.697 119.070 -0.622 0.000 2.539 149 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 149 H CA 0.000 55.632 56.048 -0.694 0.000 1.023 149 H CB 0.000 28.854 29.762 -1.513 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496