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 3p0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.443 32.600 -0.261 0.000 1.302 2 D N 1.695 121.958 120.400 -0.229 0.000 2.639 2 D HA 0.367 5.006 4.640 -0.002 0.000 0.233 2 D C -1.309 174.952 176.300 -0.064 0.000 1.161 2 D CA 0.219 54.173 54.000 -0.077 0.000 1.003 2 D CB -0.199 40.569 40.800 -0.052 0.000 1.034 2 D HN 0.207 nan 8.370 nan 0.000 0.514 3 F N 1.983 121.984 119.950 0.085 0.000 2.382 3 F HA 0.473 4.998 4.527 -0.003 0.000 0.331 3 F C 1.203 177.053 175.800 0.083 0.000 1.121 3 F CA -0.178 57.874 58.000 0.085 0.000 1.183 3 F CB 0.834 39.866 39.000 0.053 0.000 1.207 3 F HN -0.081 nan 8.300 nan 0.000 0.555 4 R N 2.825 123.483 120.500 0.265 0.000 2.668 4 R HA 0.564 4.903 4.340 -0.002 0.000 0.272 4 R C -1.059 175.287 176.300 0.076 0.000 1.019 4 R CA -0.822 55.353 56.100 0.126 0.000 0.894 4 R CB 2.019 32.334 30.300 0.026 0.000 1.228 4 R HN 0.788 nan 8.270 nan 0.000 0.460 5 I N -2.091 118.503 120.570 0.040 0.000 2.750 5 I HA 0.931 5.099 4.170 -0.002 0.000 0.308 5 I C -0.036 176.080 176.117 -0.002 0.000 1.016 5 I CA -0.892 60.420 61.300 0.020 0.000 1.098 5 I CB 2.575 40.588 38.000 0.021 0.000 1.279 5 I HN 0.534 nan 8.210 nan 0.000 0.454 6 G N 3.170 111.968 108.800 -0.002 0.000 2.619 6 G HA2 0.640 4.599 3.960 -0.002 0.000 0.296 6 G HA3 0.640 4.599 3.960 -0.002 0.000 0.296 6 G C -1.717 173.195 174.900 0.019 0.000 1.334 6 G CA -0.622 44.480 45.100 0.002 0.000 0.934 6 G HN 0.864 nan 8.290 nan 0.000 0.476 7 Q N -0.583 119.238 119.800 0.035 0.000 2.421 7 Q HA 0.808 5.147 4.340 -0.002 0.000 0.280 7 Q C -0.409 175.638 176.000 0.078 0.000 1.085 7 Q CA -0.896 54.937 55.803 0.051 0.000 0.807 7 Q CB 2.127 30.894 28.738 0.048 0.000 1.405 7 Q HN 1.052 nan 8.270 nan 0.000 0.419 8 G N 0.318 109.177 108.800 0.098 0.000 2.660 8 G HA2 0.584 4.542 3.960 -0.002 0.000 0.294 8 G HA3 0.584 4.542 3.960 -0.002 0.000 0.294 8 G C -2.357 172.660 174.900 0.195 0.000 1.369 8 G CA -0.818 44.365 45.100 0.138 0.000 0.912 8 G HN 0.608 nan 8.290 nan 0.000 0.479 9 Y N 0.643 120.986 120.300 0.072 0.000 2.504 9 Y HA 0.658 5.207 4.550 -0.002 0.000 0.344 9 Y C -1.744 174.210 175.900 0.089 0.000 1.023 9 Y CA -0.918 57.224 58.100 0.070 0.000 1.020 9 Y CB 2.790 41.284 38.460 0.057 0.000 1.282 9 Y HN 0.648 nan 8.280 nan 0.000 0.454 10 D N 2.987 122.992 120.400 -0.658 0.000 2.655 10 D HA 0.586 5.225 4.640 -0.002 0.000 0.229 10 D C -2.028 173.881 176.300 -0.650 0.000 1.229 10 D CA -0.223 53.469 54.000 -0.512 0.000 0.807 10 D CB 2.646 43.413 40.800 -0.055 0.000 1.514 10 D HN 0.544 nan 8.370 nan 0.000 0.444 11 V N 2.895 122.558 119.914 -0.419 0.000 3.012 11 V HA 0.583 4.701 4.120 -0.002 0.000 0.307 11 V C -1.778 174.165 176.094 -0.252 0.000 1.166 11 V CA -0.292 61.878 62.300 -0.217 0.000 0.974 11 V CB 2.129 33.898 31.823 -0.090 0.000 1.040 11 V HN 0.716 nan 8.190 nan 0.000 0.428 12 H N 3.357 122.420 119.070 -0.011 0.000 2.895 12 H HA 0.444 4.998 4.556 -0.003 0.000 0.373 12 H C -0.982 174.352 175.328 0.010 0.000 1.174 12 H CA -0.630 55.422 56.048 0.007 0.000 1.144 12 H CB 2.371 32.134 29.762 0.002 0.000 1.793 12 H HN 0.687 nan 8.280 nan 0.000 0.551 13 Q N 1.179 121.059 119.800 0.133 0.000 2.373 13 Q HA 0.158 4.497 4.340 -0.002 0.000 0.255 13 Q C -0.552 175.504 176.000 0.092 0.000 0.980 13 Q CA -0.507 55.346 55.803 0.084 0.000 0.882 13 Q CB 1.277 30.043 28.738 0.048 0.000 1.249 13 Q HN 0.137 nan 8.270 nan 0.000 0.438 14 L N 3.398 124.671 121.223 0.082 0.000 2.272 14 L HA 0.420 4.759 4.340 -0.002 0.000 0.289 14 L C -0.877 176.034 176.870 0.067 0.000 1.032 14 L CA -0.351 54.539 54.840 0.084 0.000 0.810 14 L CB 1.336 43.461 42.059 0.110 0.000 1.205 14 L HN 0.477 nan 8.230 nan 0.000 0.422 15 V N 3.315 123.258 119.914 0.049 0.000 3.007 15 V HA 0.803 4.921 4.120 -0.002 0.000 0.311 15 V C -2.721 173.377 176.094 0.008 0.000 1.120 15 V CA -2.333 59.982 62.300 0.024 0.000 0.980 15 V CB 1.732 33.563 31.823 0.013 0.000 1.033 15 V HN 0.611 nan 8.190 nan 0.000 0.429 16 P HA 0.396 nan 4.420 nan 0.000 0.269 16 P C 0.885 178.171 177.300 -0.024 0.000 1.215 16 P CA 1.649 64.732 63.100 -0.029 0.000 0.780 16 P CB 0.864 32.545 31.700 -0.031 0.000 0.898 17 G N 0.387 109.168 108.800 -0.031 0.000 2.143 17 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.249 17 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.249 17 G C 0.030 174.914 174.900 -0.026 0.000 0.981 17 G CA -0.350 44.734 45.100 -0.028 0.000 0.665 17 G HN 0.559 nan 8.290 nan 0.000 0.528 18 R N 0.193 120.679 120.500 -0.023 0.000 2.670 18 R HA 0.492 4.830 4.340 -0.002 0.000 0.289 18 R C -2.608 173.679 176.300 -0.022 0.000 0.965 18 R CA -1.906 54.178 56.100 -0.027 0.000 0.899 18 R CB 1.938 32.220 30.300 -0.030 0.000 1.173 18 R HN 0.112 nan 8.270 nan 0.000 0.456 19 P HA 0.031 nan 4.420 nan 0.000 0.268 19 P C -0.395 176.884 177.300 -0.036 0.000 1.205 19 P CA -0.515 62.565 63.100 -0.032 0.000 0.771 19 P CB 0.647 32.318 31.700 -0.048 0.000 0.858 20 L N 4.672 125.883 121.223 -0.020 0.000 2.295 20 L HA 0.340 4.679 4.340 -0.002 0.000 0.288 20 L C -0.430 176.381 176.870 -0.099 0.000 1.079 20 L CA -0.002 54.811 54.840 -0.045 0.000 0.830 20 L CB -0.711 41.344 42.059 -0.007 0.000 1.200 20 L HN 0.217 nan 8.230 nan 0.000 0.438 21 I N 6.853 127.351 120.570 -0.121 0.000 2.411 21 I HA 0.418 4.586 4.170 -0.002 0.000 0.284 21 I C -0.659 175.364 176.117 -0.157 0.000 1.012 21 I CA -0.306 60.912 61.300 -0.137 0.000 1.119 21 I CB 1.216 39.137 38.000 -0.132 0.000 1.261 21 I HN 0.448 nan 8.210 nan 0.000 0.448 22 I N 4.740 125.223 120.570 -0.144 0.000 2.499 22 I HA 0.416 4.584 4.170 -0.002 0.000 0.288 22 I C 0.906 176.961 176.117 -0.103 0.000 1.048 22 I CA -0.652 60.569 61.300 -0.132 0.000 1.062 22 I CB 2.038 39.967 38.000 -0.119 0.000 1.238 22 I HN 0.807 nan 8.210 nan 0.000 0.426 23 G N 4.015 112.758 108.800 -0.094 0.000 2.283 23 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.280 23 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.280 23 G C 1.029 175.892 174.900 -0.062 0.000 1.029 23 G CA 0.732 45.792 45.100 -0.066 0.000 0.840 23 G HN 1.648 nan 8.290 nan 0.000 0.505 24 G N -3.187 105.565 108.800 -0.081 0.000 2.184 24 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.264 24 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.264 24 G C 0.457 175.317 174.900 -0.067 0.000 0.975 24 G CA 0.634 45.691 45.100 -0.072 0.000 0.642 24 G HN 1.683 nan 8.290 nan 0.000 0.536 25 V N 1.995 121.866 119.914 -0.073 0.000 2.406 25 V HA 0.489 4.608 4.120 -0.002 0.000 0.272 25 V C 0.810 176.834 176.094 -0.117 0.000 1.043 25 V CA 0.068 62.323 62.300 -0.074 0.000 0.915 25 V CB 1.459 33.249 31.823 -0.055 0.000 0.988 25 V HN 0.268 nan 8.190 nan 0.000 0.466 26 T N 7.170 121.663 114.554 -0.101 0.000 2.752 26 T HA 0.468 4.817 4.350 -0.002 0.000 0.295 26 T C -0.034 174.570 174.700 -0.161 0.000 0.923 26 T CA 0.261 62.295 62.100 -0.109 0.000 1.112 26 T CB -0.087 68.740 68.868 -0.070 0.000 0.884 26 T HN 0.378 nan 8.240 nan 0.000 0.525 27 I N 6.171 126.614 120.570 -0.212 0.000 2.354 27 I HA 0.295 4.463 4.170 -0.002 0.000 0.292 27 I C -2.070 173.980 176.117 -0.111 0.000 0.989 27 I CA -2.806 58.297 61.300 -0.330 0.000 1.188 27 I CB 1.624 39.344 38.000 -0.467 0.000 1.342 27 I HN 0.326 nan 8.210 nan 0.000 0.457 28 P HA 0.054 nan 4.420 nan 0.000 0.262 28 P C -1.328 176.068 177.300 0.161 0.000 1.199 28 P CA 0.484 63.613 63.100 0.049 0.000 0.763 28 P CB 0.079 31.816 31.700 0.062 0.000 0.790 29 Y N 1.392 121.668 120.300 -0.041 0.000 2.583 29 Y HA 0.055 4.605 4.550 -0.000 0.000 0.330 29 Y C 0.825 176.708 175.900 -0.029 0.000 1.185 29 Y CA -0.925 57.156 58.100 -0.032 0.000 1.107 29 Y CB 1.370 39.805 38.460 -0.043 0.000 1.344 29 Y HN 0.392 nan 8.280 nan 0.000 0.463 30 E N 2.789 122.661 120.200 -0.548 0.000 2.511 30 E HA 0.102 4.451 4.350 -0.002 0.000 0.196 30 E C -0.384 176.046 176.600 -0.282 0.000 1.066 30 E CA 0.629 56.806 56.400 -0.372 0.000 0.871 30 E CB 0.601 30.078 29.700 -0.372 0.000 0.863 30 E HN 0.589 nan 8.360 nan 0.000 0.520 31 R N -0.783 119.573 120.500 -0.240 0.000 2.867 31 R HA 0.704 5.042 4.340 -0.002 0.000 0.268 31 R C -0.286 176.108 176.300 0.157 0.000 1.014 31 R CA -0.470 55.633 56.100 0.004 0.000 0.946 31 R CB 2.200 32.534 30.300 0.057 0.000 1.208 31 R HN 0.095 nan 8.270 nan 0.000 0.477 32 G N 0.462 109.312 108.800 0.083 0.000 2.725 32 G HA2 0.549 4.508 3.960 -0.002 0.000 0.288 32 G HA3 0.549 4.508 3.960 -0.002 0.000 0.288 32 G C -1.357 173.552 174.900 0.016 0.000 1.399 32 G CA -0.861 44.266 45.100 0.045 0.000 0.859 32 G HN 0.251 nan 8.290 nan 0.000 0.479 33 L N 0.226 121.427 121.223 -0.037 0.000 2.350 33 L HA 0.469 4.807 4.340 -0.002 0.000 0.275 33 L C -0.323 176.503 176.870 -0.072 0.000 1.099 33 L CA -0.759 54.050 54.840 -0.052 0.000 0.808 33 L CB 1.537 43.513 42.059 -0.137 0.000 1.149 33 L HN 0.341 nan 8.230 nan 0.000 0.442 34 L N 2.594 123.820 121.223 0.005 0.000 2.275 34 L HA 0.837 5.176 4.340 -0.002 0.000 0.288 34 L C 0.083 177.019 176.870 0.111 0.000 1.046 34 L CA 0.502 55.356 54.840 0.024 0.000 0.805 34 L CB 1.021 43.107 42.059 0.045 0.000 1.193 34 L HN 0.644 nan 8.230 nan 0.000 0.426 35 G N 2.632 111.452 108.800 0.033 0.000 2.495 35 G HA2 0.164 4.122 3.960 -0.002 0.000 0.294 35 G HA3 0.164 4.122 3.960 -0.002 0.000 0.294 35 G C -0.054 174.866 174.900 0.034 0.000 1.397 35 G CA -0.485 44.704 45.100 0.147 0.000 0.790 35 G HN 0.575 nan 8.290 nan 0.000 0.486 36 H N -0.383 118.806 119.070 0.199 0.000 2.436 36 H HA 0.054 4.610 4.556 -0.001 0.000 0.294 36 H C 2.234 177.540 175.328 -0.037 0.000 1.048 36 H CA 1.525 57.673 56.048 0.167 0.000 1.353 36 H CB 0.331 30.321 29.762 0.380 0.000 1.414 36 H HN 0.504 nan 8.280 nan 0.000 0.536 37 S N 1.197 116.828 115.700 -0.116 0.000 2.546 37 S HA -0.046 4.423 4.470 -0.002 0.000 0.265 37 S C 1.179 175.675 174.600 -0.173 0.000 1.190 37 S CA -0.083 57.898 58.200 -0.365 0.000 1.014 37 S CB 0.532 63.412 63.200 -0.534 0.000 1.087 37 S HN 0.311 nan 8.310 nan 0.000 0.525 38 D N -0.514 119.779 120.400 -0.179 0.000 2.392 38 D HA 0.144 4.783 4.640 -0.002 0.000 0.228 38 D C 1.068 177.231 176.300 -0.228 0.000 1.003 38 D CA 0.767 54.668 54.000 -0.165 0.000 0.917 38 D CB -0.986 39.723 40.800 -0.151 0.000 0.890 38 D HN 1.236 nan 8.370 nan 0.000 0.532 39 A N 0.072 122.735 122.820 -0.261 0.000 2.860 39 A HA -0.244 4.075 4.320 -0.002 0.000 0.267 39 A C 0.435 177.596 177.584 -0.705 0.000 1.421 39 A CA 0.739 52.423 52.037 -0.589 0.000 0.831 39 A CB -2.416 16.224 19.000 -0.600 0.000 1.041 39 A HN 0.420 nan 8.150 nan 0.000 0.623 40 D N 0.246 120.253 120.400 -0.655 0.000 2.398 40 D HA 0.253 4.892 4.640 -0.002 0.000 0.250 40 D C 1.254 177.159 176.300 -0.659 0.000 1.287 40 D CA 0.919 54.592 54.000 -0.545 0.000 0.992 40 D CB 0.760 41.340 40.800 -0.367 0.000 1.071 40 D HN 0.464 nan 8.370 nan 0.000 0.514 41 V N 5.261 124.965 119.914 -0.350 0.000 2.407 41 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 41 V C 2.124 178.166 176.094 -0.086 0.000 1.055 41 V CA 1.466 63.703 62.300 -0.106 0.000 1.049 41 V CB -0.231 31.613 31.823 0.035 0.000 0.662 41 V HN 0.546 nan 8.190 nan 0.000 0.455 42 L N -0.292 120.867 121.223 -0.107 0.000 2.044 42 L HA -0.046 4.293 4.340 -0.002 0.000 0.205 42 L C 2.190 179.039 176.870 -0.034 0.000 1.075 42 L CA 2.042 56.848 54.840 -0.058 0.000 0.747 42 L CB -0.579 41.445 42.059 -0.059 0.000 0.903 42 L HN 0.284 nan 8.230 nan 0.000 0.435 43 L N -1.050 120.131 121.223 -0.070 0.000 2.083 43 L HA -0.252 4.086 4.340 -0.002 0.000 0.209 43 L C 2.543 179.491 176.870 0.130 0.000 1.083 43 L CA 1.588 56.426 54.840 -0.003 0.000 0.752 43 L CB -1.025 41.016 42.059 -0.031 0.000 0.899 43 L HN 0.471 nan 8.230 nan 0.000 0.433 44 H N -0.414 118.683 119.070 0.045 0.000 2.353 44 H HA -0.118 4.437 4.556 -0.003 0.000 0.300 44 H C 2.398 177.779 175.328 0.088 0.000 1.090 44 H CA 0.709 56.818 56.048 0.102 0.000 1.327 44 H CB 0.095 29.951 29.762 0.157 0.000 1.383 44 H HN 0.397 nan 8.280 nan 0.000 0.508 45 A N 1.258 124.185 122.820 0.178 0.000 1.883 45 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 45 A C 2.396 180.033 177.584 0.088 0.000 1.186 45 A CA 1.438 53.541 52.037 0.110 0.000 0.624 45 A CB -0.720 18.310 19.000 0.051 0.000 0.822 45 A HN 0.305 nan 8.150 nan 0.000 0.444 46 I N -0.517 120.089 120.570 0.059 0.000 2.286 46 I HA -0.215 3.953 4.170 -0.002 0.000 0.248 46 I C 2.564 178.678 176.117 -0.005 0.000 1.115 46 I CA 1.667 62.980 61.300 0.022 0.000 1.392 46 I CB -0.605 37.397 38.000 0.003 0.000 1.065 46 I HN 0.261 nan 8.210 nan 0.000 0.418 47 T N -0.074 114.489 114.554 0.015 0.000 2.684 47 T HA -0.207 4.141 4.350 -0.002 0.000 0.267 47 T C 1.579 176.262 174.700 -0.027 0.000 1.036 47 T CA 1.642 63.703 62.100 -0.065 0.000 1.148 47 T CB -0.306 68.607 68.868 0.075 0.000 0.863 47 T HN 0.278 nan 8.240 nan 0.000 0.436 48 D N 0.966 121.449 120.400 0.138 0.000 2.117 48 D HA 0.000 4.639 4.640 -0.002 0.000 0.197 48 D C 2.301 178.676 176.300 0.126 0.000 0.987 48 D CA 1.154 55.273 54.000 0.199 0.000 0.829 48 D CB -0.417 40.497 40.800 0.191 0.000 0.961 48 D HN 0.383 nan 8.370 nan 0.000 0.460 49 A N 0.165 123.025 122.820 0.067 0.000 1.933 49 A HA -0.118 4.200 4.320 -0.002 0.000 0.218 49 A C 2.384 179.961 177.584 -0.011 0.000 1.175 49 A CA 0.923 52.981 52.037 0.034 0.000 0.628 49 A CB -0.647 18.369 19.000 0.026 0.000 0.814 49 A HN 0.243 nan 8.150 nan 0.000 0.444 50 L N -2.179 119.001 121.223 -0.071 0.000 2.044 50 L HA -0.094 4.244 4.340 -0.002 0.000 0.205 50 L C 2.416 179.217 176.870 -0.114 0.000 1.075 50 L CA 0.961 55.717 54.840 -0.140 0.000 0.747 50 L CB -0.534 41.382 42.059 -0.238 0.000 0.903 50 L HN 0.316 nan 8.230 nan 0.000 0.435 51 F N 0.532 120.439 119.950 -0.072 0.000 2.161 51 F HA -0.127 4.399 4.527 -0.003 0.000 0.300 51 F C 2.445 178.196 175.800 -0.082 0.000 1.089 51 F CA 1.201 59.140 58.000 -0.100 0.000 1.282 51 F CB -1.411 37.536 39.000 -0.089 0.000 1.010 51 F HN 0.017 nan 8.300 nan 0.000 0.485 52 G N -0.667 108.213 108.800 0.134 0.000 2.404 52 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.215 52 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.215 52 G C 1.943 176.830 174.900 -0.022 0.000 1.174 52 G CA 0.857 45.991 45.100 0.057 0.000 0.780 52 G HN 0.451 nan 8.290 nan 0.000 0.537 53 A N 1.050 123.827 122.820 -0.071 0.000 1.940 53 A HA 0.227 4.546 4.320 -0.002 0.000 0.219 53 A C 2.621 179.985 177.584 -0.367 0.000 1.176 53 A CA 2.299 54.239 52.037 -0.160 0.000 0.631 53 A CB -0.576 18.334 19.000 -0.149 0.000 0.814 53 A HN 0.874 nan 8.150 nan 0.000 0.446 54 A N -1.911 120.653 122.820 -0.428 0.000 2.251 54 A HA 0.507 4.825 4.320 -0.002 0.000 0.209 54 A C 1.379 178.842 177.584 -0.202 0.000 1.187 54 A CA 1.089 52.714 52.037 -0.688 0.000 0.823 54 A CB -0.881 17.880 19.000 -0.399 0.000 0.846 54 A HN 2.071 nan 8.150 nan 0.000 0.486 55 A N -1.201 121.569 122.820 -0.084 0.000 2.739 55 A HA -0.148 4.171 4.320 -0.002 0.000 0.296 55 A C 0.587 178.199 177.584 0.046 0.000 1.488 55 A CA 1.126 53.167 52.037 0.006 0.000 0.746 55 A CB -2.289 16.728 19.000 0.027 0.000 1.047 55 A HN 0.646 nan 8.150 nan 0.000 0.477 56 L N -1.103 120.163 121.223 0.072 0.000 2.818 56 L HA 0.468 4.806 4.340 -0.002 0.000 0.243 56 L C 1.658 178.552 176.870 0.039 0.000 1.185 56 L CA 0.472 55.371 54.840 0.098 0.000 0.988 56 L CB -0.284 41.879 42.059 0.174 0.000 1.292 56 L HN 1.472 nan 8.230 nan 0.000 0.519 57 G N 1.695 110.501 108.800 0.010 0.000 2.554 57 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.253 57 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.253 57 G C -0.684 174.214 174.900 -0.002 0.000 1.172 57 G CA 0.167 45.249 45.100 -0.031 0.000 0.950 57 G HN 0.477 nan 8.290 nan 0.000 0.557 58 D N -1.637 118.728 120.400 -0.057 0.000 2.664 58 D HA 0.586 5.224 4.640 -0.002 0.000 0.292 58 D C 1.166 177.470 176.300 0.007 0.000 1.214 58 D CA -0.110 53.918 54.000 0.046 0.000 0.932 58 D CB 0.555 41.392 40.800 0.061 0.000 1.420 58 D HN 0.939 nan 8.370 nan 0.000 0.471 59 I N -0.022 120.667 120.570 0.199 0.000 2.394 59 I HA 0.001 4.170 4.170 -0.002 0.000 0.251 59 I C 1.801 177.996 176.117 0.130 0.000 1.136 59 I CA 1.698 63.182 61.300 0.307 0.000 1.425 59 I CB -0.238 37.981 38.000 0.366 0.000 1.079 59 I HN 0.597 nan 8.210 nan 0.000 0.425 60 G N 0.511 109.328 108.800 0.028 0.000 2.421 60 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.217 60 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.217 60 G C 1.763 176.571 174.900 -0.153 0.000 1.143 60 G CA 0.548 45.608 45.100 -0.067 0.000 0.784 60 G HN 0.378 nan 8.290 nan 0.000 0.541 61 R N -0.453 119.928 120.500 -0.199 0.000 2.096 61 R HA -0.083 4.255 4.340 -0.002 0.000 0.235 61 R C 2.130 178.119 176.300 -0.518 0.000 1.127 61 R CA 1.360 57.255 56.100 -0.341 0.000 0.968 61 R CB -0.394 29.675 30.300 -0.384 0.000 0.861 61 R HN 0.424 nan 8.270 nan 0.000 0.440 62 H N -1.594 117.149 119.070 -0.544 0.000 2.465 62 H HA 0.041 4.596 4.556 -0.003 0.000 0.289 62 H C -0.207 174.658 175.328 -0.771 0.000 1.022 62 H CA 0.749 56.307 56.048 -0.817 0.000 1.340 62 H CB 0.449 29.410 29.762 -1.336 0.000 1.437 62 H HN 0.064 nan 8.280 nan 0.000 0.539 63 F N 1.451 121.428 119.950 0.046 0.000 2.676 63 F HA 0.179 4.704 4.527 -0.002 0.000 0.371 63 F C 0.144 175.802 175.800 -0.236 0.000 1.141 63 F CA -1.165 56.862 58.000 0.045 0.000 1.133 63 F CB 0.992 40.144 39.000 0.254 0.000 1.376 63 F HN -0.161 nan 8.300 nan 0.000 0.491 64 S N -0.228 115.403 115.700 -0.115 0.000 2.548 64 S HA 0.163 4.632 4.470 -0.002 0.000 0.277 64 S C 0.924 175.224 174.600 -0.499 0.000 1.315 64 S CA -0.588 57.440 58.200 -0.288 0.000 1.050 64 S CB 0.943 64.042 63.200 -0.168 0.000 0.918 64 S HN 0.575 nan 8.310 nan 0.000 0.497 65 D N 2.049 122.040 120.400 -0.681 0.000 2.371 65 D HA -0.129 4.509 4.640 -0.002 0.000 0.221 65 D C 1.662 177.803 176.300 -0.264 0.000 0.986 65 D CA 1.121 54.740 54.000 -0.635 0.000 0.899 65 D CB -1.011 39.427 40.800 -0.603 0.000 0.902 65 D HN 0.711 nan 8.370 nan 0.000 0.530 66 T N -3.024 111.411 114.554 -0.199 0.000 3.051 66 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 66 T C 0.668 175.342 174.700 -0.042 0.000 1.127 66 T CA 0.261 62.298 62.100 -0.105 0.000 1.107 66 T CB -0.288 68.527 68.868 -0.089 0.000 0.898 66 T HN 0.020 nan 8.240 nan 0.000 0.517 67 D N 2.308 122.698 120.400 -0.017 0.000 2.295 67 D HA 0.209 4.847 4.640 -0.002 0.000 0.248 67 D C -1.627 174.735 176.300 0.103 0.000 1.154 67 D CA -2.266 51.765 54.000 0.052 0.000 0.857 67 D CB 1.960 42.811 40.800 0.085 0.000 1.117 67 D HN 0.003 nan 8.370 nan 0.000 0.468 68 P HA -0.122 nan 4.420 nan 0.000 0.217 68 P C 1.095 178.463 177.300 0.114 0.000 1.148 68 P CA 1.052 64.207 63.100 0.093 0.000 0.828 68 P CB 0.255 31.992 31.700 0.063 0.000 0.783 69 R N -2.279 118.290 120.500 0.116 0.000 2.189 69 R HA -0.062 4.276 4.340 -0.002 0.000 0.223 69 R C 2.059 178.438 176.300 0.132 0.000 1.092 69 R CA 0.659 56.820 56.100 0.103 0.000 0.989 69 R CB -0.803 29.553 30.300 0.093 0.000 0.876 69 R HN 0.193 nan 8.270 nan 0.000 0.457 70 F N 2.338 122.310 119.950 0.036 0.000 2.293 70 F HA -0.069 4.456 4.527 -0.003 0.000 0.300 70 F C 1.252 177.090 175.800 0.064 0.000 1.086 70 F CA 0.994 59.019 58.000 0.042 0.000 1.375 70 F CB -0.283 38.745 39.000 0.046 0.000 1.045 70 F HN -0.166 nan 8.300 nan 0.000 0.516 71 K N 0.768 121.263 120.400 0.159 0.000 2.436 71 K HA 0.420 4.739 4.320 -0.002 0.000 0.282 71 K C 1.160 177.752 176.600 -0.013 0.000 1.044 71 K CA 0.241 56.593 56.287 0.108 0.000 1.028 71 K CB -1.146 31.436 32.500 0.137 0.000 0.919 71 K HN 0.904 nan 8.250 nan 0.000 0.474 72 G N 0.541 109.303 108.800 -0.064 0.000 2.180 72 G HA2 0.057 4.015 3.960 -0.002 0.000 0.263 72 G HA3 0.057 4.015 3.960 -0.002 0.000 0.263 72 G C 0.636 175.450 174.900 -0.144 0.000 0.989 72 G CA 0.843 45.886 45.100 -0.095 0.000 0.692 72 G HN 2.184 nan 8.290 nan 0.000 0.526 73 A N -0.022 122.656 122.820 -0.236 0.000 2.565 73 A HA 0.391 4.709 4.320 -0.002 0.000 0.237 73 A C 0.676 178.132 177.584 -0.213 0.000 1.053 73 A CA 0.819 52.705 52.037 -0.250 0.000 0.755 73 A CB 0.288 19.045 19.000 -0.406 0.000 0.980 73 A HN 0.616 nan 8.150 nan 0.000 0.506 74 D N 2.238 122.546 120.400 -0.153 0.000 2.339 74 D HA 0.188 4.827 4.640 -0.002 0.000 0.256 74 D C 0.997 177.218 176.300 -0.132 0.000 1.214 74 D CA 0.371 54.297 54.000 -0.123 0.000 0.877 74 D CB 0.703 41.448 40.800 -0.093 0.000 1.111 74 D HN 0.306 nan 8.370 nan 0.000 0.478 75 S N 3.670 119.308 115.700 -0.104 0.000 2.447 75 S HA -0.085 4.384 4.470 -0.002 0.000 0.233 75 S C 1.793 176.357 174.600 -0.060 0.000 1.006 75 S CA 0.520 58.689 58.200 -0.051 0.000 0.957 75 S CB 0.100 63.302 63.200 0.003 0.000 0.773 75 S HN 0.533 nan 8.310 nan 0.000 0.507 76 R N 1.213 121.671 120.500 -0.071 0.000 2.092 76 R HA 0.039 4.378 4.340 -0.002 0.000 0.231 76 R C 2.557 178.817 176.300 -0.066 0.000 1.119 76 R CA 1.206 57.270 56.100 -0.059 0.000 0.970 76 R CB -0.432 29.837 30.300 -0.052 0.000 0.864 76 R HN 0.393 nan 8.270 nan 0.000 0.440 77 A N 1.428 124.197 122.820 -0.085 0.000 1.930 77 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 77 A C 2.189 179.689 177.584 -0.140 0.000 1.175 77 A CA 0.997 52.981 52.037 -0.087 0.000 0.627 77 A CB -0.462 18.489 19.000 -0.083 0.000 0.815 77 A HN 0.147 nan 8.150 nan 0.000 0.443 78 L N -1.095 119.983 121.223 -0.242 0.000 2.046 78 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 78 L C 2.566 179.337 176.870 -0.165 0.000 1.077 78 L CA 1.181 55.745 54.840 -0.460 0.000 0.747 78 L CB -0.612 41.119 42.059 -0.547 0.000 0.896 78 L HN 0.445 nan 8.230 nan 0.000 0.432 79 L N 0.034 121.210 121.223 -0.078 0.000 2.046 79 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 79 L C 2.740 179.590 176.870 -0.034 0.000 1.077 79 L CA 1.663 56.478 54.840 -0.041 0.000 0.747 79 L CB -0.524 41.514 42.059 -0.034 0.000 0.896 79 L HN 0.080 nan 8.230 nan 0.000 0.432 80 R N -0.679 119.806 120.500 -0.024 0.000 2.096 80 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 80 R C 2.180 178.504 176.300 0.040 0.000 1.127 80 R CA 1.389 57.488 56.100 -0.001 0.000 0.968 80 R CB -0.304 29.994 30.300 -0.002 0.000 0.861 80 R HN 0.372 nan 8.270 nan 0.000 0.440 81 E N 0.736 120.986 120.200 0.084 0.000 2.072 81 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 81 E C 1.945 178.698 176.600 0.255 0.000 0.985 81 E CA 1.214 57.738 56.400 0.207 0.000 0.801 81 E CB -0.468 29.426 29.700 0.323 0.000 0.750 81 E HN 0.311 nan 8.360 nan 0.000 0.452 82 C N 0.343 119.780 119.300 0.228 0.000 2.393 82 C HA -0.100 4.359 4.460 -0.002 0.000 0.276 82 C C 2.788 177.682 174.990 -0.159 0.000 1.215 82 C CA 1.877 60.818 59.018 -0.128 0.000 1.743 82 C CB -1.427 25.989 27.740 -0.540 0.000 2.044 82 C HN 0.547 nan 8.230 nan 0.000 0.464 83 A N 0.774 123.538 122.820 -0.093 0.000 1.940 83 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 83 A C 2.442 180.035 177.584 0.015 0.000 1.176 83 A CA 2.771 54.779 52.037 -0.050 0.000 0.631 83 A CB -1.172 17.810 19.000 -0.030 0.000 0.814 83 A HN 1.020 nan 8.150 nan 0.000 0.446 84 S N -0.214 115.513 115.700 0.046 0.000 2.383 84 S HA -0.165 4.303 4.470 -0.002 0.000 0.227 84 S C 2.007 176.663 174.600 0.093 0.000 1.026 84 S CA 1.170 59.411 58.200 0.069 0.000 0.981 84 S CB -0.428 62.819 63.200 0.079 0.000 0.818 84 S HN 0.619 nan 8.310 nan 0.000 0.472 85 R N 0.530 121.102 120.500 0.120 0.000 2.075 85 R HA 0.077 4.416 4.340 -0.002 0.000 0.232 85 R C 2.352 178.746 176.300 0.156 0.000 1.126 85 R CA 1.271 57.463 56.100 0.153 0.000 0.963 85 R CB -0.746 29.682 30.300 0.213 0.000 0.858 85 R HN 0.331 nan 8.270 nan 0.000 0.435 86 V N 1.166 121.151 119.914 0.119 0.000 2.343 86 V HA -0.267 3.851 4.120 -0.002 0.000 0.247 86 V C 2.448 178.671 176.094 0.215 0.000 1.051 86 V CA 2.043 64.435 62.300 0.153 0.000 1.036 86 V CB -0.706 31.137 31.823 0.034 0.000 0.654 86 V HN 0.417 nan 8.190 nan 0.000 0.451 87 A N -0.731 122.167 122.820 0.130 0.000 1.902 87 A HA -0.304 4.014 4.320 -0.002 0.000 0.217 87 A C 2.157 179.790 177.584 0.081 0.000 1.181 87 A CA 2.161 54.257 52.037 0.099 0.000 0.623 87 A CB -0.565 18.472 19.000 0.062 0.000 0.818 87 A HN 0.521 nan 8.150 nan 0.000 0.443 88 Q N -0.346 119.508 119.800 0.090 0.000 2.170 88 Q HA 0.030 4.369 4.340 -0.002 0.000 0.203 88 Q C 1.887 177.928 176.000 0.069 0.000 0.976 88 Q CA 1.640 57.486 55.803 0.070 0.000 0.858 88 Q CB -0.553 28.232 28.738 0.078 0.000 0.907 88 Q HN 0.593 nan 8.270 nan 0.000 0.433 89 A N -1.328 121.570 122.820 0.129 0.000 2.168 89 A HA 0.326 4.645 4.320 -0.002 0.000 0.215 89 A C 1.450 179.002 177.584 -0.054 0.000 1.152 89 A CA 1.015 53.136 52.037 0.140 0.000 0.716 89 A CB -0.414 18.795 19.000 0.349 0.000 0.794 89 A HN 0.583 nan 8.150 nan 0.000 0.465 90 G N -2.722 106.019 108.800 -0.098 0.000 2.154 90 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.186 90 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.186 90 G C -0.160 174.494 174.900 -0.411 0.000 1.000 90 G CA -0.169 44.757 45.100 -0.290 0.000 0.664 90 G HN 0.293 nan 8.290 nan 0.000 0.513 91 F N 1.268 121.216 119.950 -0.003 0.000 2.450 91 F HA 0.779 5.305 4.527 -0.002 0.000 0.332 91 F C 0.605 176.399 175.800 -0.010 0.000 1.093 91 F CA -0.382 57.612 58.000 -0.010 0.000 1.003 91 F CB 2.065 41.067 39.000 0.004 0.000 1.151 91 F HN 0.278 nan 8.300 nan 0.000 0.474 92 A N 3.836 126.751 122.820 0.157 0.000 2.317 92 A HA 0.757 5.075 4.320 -0.002 0.000 0.327 92 A C -0.542 177.110 177.584 0.112 0.000 1.178 92 A CA -0.658 51.437 52.037 0.096 0.000 0.817 92 A CB 0.369 19.395 19.000 0.043 0.000 1.189 92 A HN 0.737 nan 8.150 nan 0.000 0.489 93 I N 2.752 123.371 120.570 0.081 0.000 2.395 93 I HA 0.244 4.413 4.170 -0.002 0.000 0.289 93 I C 1.156 177.318 176.117 0.074 0.000 1.023 93 I CA -0.532 60.809 61.300 0.069 0.000 1.350 93 I CB 1.031 39.051 38.000 0.034 0.000 1.409 93 I HN 0.736 nan 8.210 nan 0.000 0.507 94 R N 4.060 124.618 120.500 0.097 0.000 2.123 94 R HA 0.205 4.544 4.340 -0.002 0.000 0.209 94 R C 0.139 176.477 176.300 0.065 0.000 1.078 94 R CA 0.550 56.714 56.100 0.105 0.000 1.028 94 R CB -0.188 30.221 30.300 0.182 0.000 0.939 94 R HN 0.864 nan 8.270 nan 0.000 0.463 95 N N -1.048 117.682 118.700 0.050 0.000 2.961 95 N HA 0.107 4.845 4.740 -0.002 0.000 0.245 95 N C -1.554 173.966 175.510 0.017 0.000 1.404 95 N CA -0.477 52.589 53.050 0.027 0.000 0.880 95 N CB 1.816 40.314 38.487 0.019 0.000 1.461 95 N HN -0.239 nan 8.380 nan 0.000 0.510 96 V N 0.500 120.419 119.914 0.009 0.000 2.709 96 V HA 0.468 4.587 4.120 -0.002 0.000 0.308 96 V C -1.058 175.038 176.094 0.003 0.000 1.062 96 V CA -0.465 61.837 62.300 0.004 0.000 0.901 96 V CB 1.706 33.528 31.823 -0.002 0.000 1.003 96 V HN 0.893 nan 8.190 nan 0.000 0.425 97 D N 2.131 122.534 120.400 0.005 0.000 2.490 97 D HA 0.860 5.499 4.640 -0.002 0.000 0.232 97 D C -0.702 175.602 176.300 0.008 0.000 1.053 97 D CA 0.003 54.005 54.000 0.004 0.000 0.914 97 D CB 2.527 43.330 40.800 0.004 0.000 1.431 97 D HN 0.783 nan 8.370 nan 0.000 0.483 98 S N 0.027 115.731 115.700 0.007 0.000 2.611 98 S HA 0.758 5.227 4.470 -0.002 0.000 0.268 98 S C -1.352 173.253 174.600 0.007 0.000 1.156 98 S CA -0.830 57.375 58.200 0.010 0.000 0.817 98 S CB 1.651 64.854 63.200 0.005 0.000 1.122 98 S HN 0.316 nan 8.310 nan 0.000 0.466 99 T N 1.340 115.900 114.554 0.010 0.000 2.921 99 T HA 0.576 4.925 4.350 -0.002 0.000 0.297 99 T C -0.860 173.840 174.700 0.001 0.000 1.013 99 T CA -0.448 61.655 62.100 0.006 0.000 0.990 99 T CB 0.827 69.704 68.868 0.014 0.000 1.023 99 T HN 0.636 nan 8.240 nan 0.000 0.447 100 I N 3.302 123.867 120.570 -0.008 0.000 2.377 100 I HA 0.505 4.674 4.170 -0.002 0.000 0.293 100 I C -0.461 175.648 176.117 -0.014 0.000 0.987 100 I CA -0.823 60.467 61.300 -0.017 0.000 1.185 100 I CB 1.353 39.337 38.000 -0.027 0.000 1.341 100 I HN 0.472 nan 8.210 nan 0.000 0.455 101 I N 5.955 126.518 120.570 -0.011 0.000 2.355 101 I HA 0.706 4.875 4.170 -0.002 0.000 0.288 101 I C -0.139 175.969 176.117 -0.016 0.000 0.999 101 I CA -0.310 60.983 61.300 -0.012 0.000 1.163 101 I CB 1.531 39.528 38.000 -0.005 0.000 1.316 101 I HN 0.648 nan 8.210 nan 0.000 0.454 102 A N 5.177 127.981 122.820 -0.026 0.000 2.465 102 A HA 0.329 4.647 4.320 -0.002 0.000 0.292 102 A C 0.282 177.847 177.584 -0.033 0.000 1.041 102 A CA -0.489 51.528 52.037 -0.034 0.000 0.718 102 A CB 1.986 20.947 19.000 -0.066 0.000 1.266 102 A HN 0.671 nan 8.150 nan 0.000 0.403 103 Q N 0.961 120.749 119.800 -0.019 0.000 2.124 103 Q HA 0.111 4.450 4.340 -0.002 0.000 0.202 103 Q C 0.507 176.497 176.000 -0.017 0.000 0.977 103 Q CA 1.886 57.684 55.803 -0.008 0.000 0.850 103 Q CB 0.143 28.889 28.738 0.014 0.000 0.901 103 Q HN 1.452 nan 8.270 nan 0.000 0.429 104 A N 0.391 123.181 122.820 -0.049 0.000 2.597 104 A HA 0.595 4.913 4.320 -0.002 0.000 0.292 104 A C -2.722 174.661 177.584 -0.335 0.000 1.057 104 A CA -1.095 50.882 52.037 -0.101 0.000 0.674 104 A CB 1.058 20.079 19.000 0.036 0.000 1.278 104 A HN 0.075 nan 8.150 nan 0.000 0.416 105 P HA 0.488 nan 4.420 nan 0.000 0.286 105 P C -0.106 177.115 177.300 -0.131 0.000 1.293 105 P CA -0.149 62.759 63.100 -0.320 0.000 0.770 105 P CB 0.275 31.714 31.700 -0.435 0.000 1.206 106 K N 0.741 121.121 120.400 -0.034 0.000 2.402 106 K HA 0.134 4.453 4.320 -0.002 0.000 0.285 106 K C 1.000 177.624 176.600 0.040 0.000 1.054 106 K CA 0.158 56.444 56.287 -0.003 0.000 1.001 106 K CB -1.353 31.151 32.500 0.006 0.000 0.946 106 K HN 0.441 nan 8.250 nan 0.000 0.473 107 L N 1.669 122.907 121.223 0.025 0.000 2.416 107 L HA 0.058 4.397 4.340 -0.002 0.000 0.216 107 L C 3.010 179.903 176.870 0.038 0.000 1.098 107 L CA 0.877 55.764 54.840 0.079 0.000 0.840 107 L CB -0.168 41.902 42.059 0.018 0.000 0.981 107 L HN 0.837 nan 8.230 nan 0.000 0.462 108 A N 1.673 124.481 122.820 -0.021 0.000 1.903 108 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 108 A C -0.096 177.417 177.584 -0.118 0.000 1.191 108 A CA 2.025 54.030 52.037 -0.054 0.000 0.638 108 A CB -1.918 17.052 19.000 -0.051 0.000 0.823 108 A HN 0.312 nan 8.150 nan 0.000 0.451 109 P HA -0.078 nan 4.420 nan 0.000 0.234 109 P C 0.373 177.376 177.300 -0.496 0.000 1.167 109 P CA 1.062 63.941 63.100 -0.369 0.000 0.763 109 P CB -0.215 31.214 31.700 -0.451 0.000 0.835 110 H N -1.743 117.309 119.070 -0.030 0.000 2.705 110 H HA 0.204 4.759 4.556 -0.002 0.000 0.269 110 H C 1.912 177.221 175.328 -0.032 0.000 0.998 110 H CA -0.300 55.729 56.048 -0.032 0.000 1.193 110 H CB 0.324 30.061 29.762 -0.040 0.000 1.485 110 H HN 0.033 nan 8.280 nan 0.000 0.521 111 I N 1.547 122.140 120.570 0.037 0.000 2.163 111 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 111 I C 1.700 177.822 176.117 0.007 0.000 1.085 111 I CA 1.285 62.596 61.300 0.018 0.000 1.347 111 I CB -0.566 37.432 38.000 -0.003 0.000 1.044 111 I HN 0.096 nan 8.210 nan 0.000 0.408 112 D N 0.919 121.317 120.400 -0.005 0.000 2.144 112 D HA -0.110 4.528 4.640 -0.002 0.000 0.199 112 D C 2.233 178.534 176.300 0.002 0.000 0.984 112 D CA 1.473 55.469 54.000 -0.006 0.000 0.834 112 D CB -0.022 40.770 40.800 -0.014 0.000 0.955 112 D HN 0.318 nan 8.370 nan 0.000 0.465 113 A N 0.213 123.040 122.820 0.012 0.000 1.969 113 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 113 A C 2.222 179.812 177.584 0.010 0.000 1.169 113 A CA 1.011 53.058 52.037 0.017 0.000 0.635 113 A CB -0.415 18.608 19.000 0.038 0.000 0.810 113 A HN 0.150 nan 8.150 nan 0.000 0.445 114 M N -1.234 118.374 119.600 0.013 0.000 2.099 114 M HA -0.120 4.359 4.480 -0.002 0.000 0.262 114 M C 2.390 178.686 176.300 -0.007 0.000 1.067 114 M CA 1.879 57.177 55.300 -0.002 0.000 1.124 114 M CB -0.361 32.237 32.600 -0.003 0.000 1.353 114 M HN 0.491 nan 8.290 nan 0.000 0.410 115 R N 0.838 121.336 120.500 -0.004 0.000 2.096 115 R HA -0.189 4.150 4.340 -0.002 0.000 0.240 115 R C 2.121 178.418 176.300 -0.006 0.000 1.139 115 R CA 1.937 58.034 56.100 -0.005 0.000 0.952 115 R CB -0.353 29.945 30.300 -0.004 0.000 0.854 115 R HN 0.374 nan 8.270 nan 0.000 0.436 116 A N 1.223 124.040 122.820 -0.004 0.000 1.902 116 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 116 A C 1.807 179.386 177.584 -0.007 0.000 1.181 116 A CA 1.688 53.722 52.037 -0.005 0.000 0.623 116 A CB -0.584 18.414 19.000 -0.003 0.000 0.818 116 A HN 0.446 nan 8.150 nan 0.000 0.443 117 N N 0.154 118.848 118.700 -0.010 0.000 2.084 117 N HA -0.098 4.641 4.740 -0.002 0.000 0.190 117 N C 1.629 177.129 175.510 -0.017 0.000 1.030 117 N CA 1.616 54.657 53.050 -0.015 0.000 0.849 117 N CB -0.488 37.986 38.487 -0.021 0.000 1.012 117 N HN 0.561 nan 8.380 nan 0.000 0.423 118 I N 1.104 121.664 120.570 -0.016 0.000 2.226 118 I HA -0.227 3.941 4.170 -0.002 0.000 0.245 118 I C 2.290 178.400 176.117 -0.012 0.000 1.100 118 I CA 1.083 62.374 61.300 -0.016 0.000 1.374 118 I CB -0.257 37.734 38.000 -0.015 0.000 1.057 118 I HN 0.063 nan 8.210 nan 0.000 0.413 119 A N 0.618 123.433 122.820 -0.008 0.000 1.898 119 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 119 A C 2.552 180.134 177.584 -0.004 0.000 1.181 119 A CA 1.731 53.765 52.037 -0.005 0.000 0.620 119 A CB -0.890 18.108 19.000 -0.002 0.000 0.819 119 A HN 0.411 nan 8.150 nan 0.000 0.442 120 A N 0.255 123.071 122.820 -0.006 0.000 1.883 120 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 120 A C 1.750 179.330 177.584 -0.007 0.000 1.186 120 A CA 1.949 53.982 52.037 -0.006 0.000 0.624 120 A CB -0.616 18.379 19.000 -0.008 0.000 0.822 120 A HN 0.472 nan 8.150 nan 0.000 0.444 121 D N -0.185 120.209 120.400 -0.011 0.000 2.183 121 D HA -0.038 4.601 4.640 -0.002 0.000 0.203 121 D C 1.609 177.902 176.300 -0.012 0.000 0.969 121 D CA 0.873 54.865 54.000 -0.014 0.000 0.842 121 D CB -0.185 40.602 40.800 -0.021 0.000 0.957 121 D HN 0.476 nan 8.370 nan 0.000 0.484 122 L N 0.173 121.389 121.223 -0.011 0.000 2.592 122 L HA 0.061 4.399 4.340 -0.002 0.000 0.227 122 L C 0.124 176.994 176.870 0.001 0.000 1.127 122 L CA -0.162 54.673 54.840 -0.009 0.000 0.884 122 L CB -0.105 41.947 42.059 -0.012 0.000 1.065 122 L HN -0.119 nan 8.230 nan 0.000 0.457 123 D N 1.391 121.792 120.400 0.002 0.000 2.697 123 D HA -0.205 4.433 4.640 -0.002 0.000 0.238 123 D C -0.617 175.688 176.300 0.008 0.000 1.152 123 D CA 0.750 54.754 54.000 0.005 0.000 0.666 123 D CB -0.910 39.895 40.800 0.008 0.000 1.037 123 D HN 0.187 nan 8.370 nan 0.000 0.423 124 L N 0.080 121.307 121.223 0.007 0.000 2.333 124 L HA 0.679 5.017 4.340 -0.002 0.000 0.269 124 L C -1.699 175.175 176.870 0.007 0.000 1.010 124 L CA -2.091 52.755 54.840 0.010 0.000 0.818 124 L CB 1.707 43.772 42.059 0.010 0.000 1.306 124 L HN -0.080 nan 8.230 nan 0.000 0.430 125 P HA 0.103 nan 4.420 nan 0.000 0.272 125 P C 0.839 178.142 177.300 0.005 0.000 1.223 125 P CA -0.298 62.806 63.100 0.007 0.000 0.784 125 P CB 0.861 32.566 31.700 0.009 0.000 0.923 126 L N 0.953 122.177 121.223 0.003 0.000 2.081 126 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 126 L C 1.640 178.511 176.870 0.002 0.000 1.080 126 L CA 2.061 56.902 54.840 0.001 0.000 0.754 126 L CB -0.834 41.225 42.059 -0.000 0.000 0.893 126 L HN 0.487 nan 8.230 nan 0.000 0.433 127 D N -0.762 119.640 120.400 0.003 0.000 2.324 127 D HA -0.103 4.535 4.640 -0.002 0.000 0.235 127 D C 1.398 177.701 176.300 0.006 0.000 1.095 127 D CA 0.312 54.314 54.000 0.003 0.000 0.871 127 D CB -0.087 40.715 40.800 0.003 0.000 0.906 127 D HN 0.240 nan 8.370 nan 0.000 0.522 128 R N -0.350 120.155 120.500 0.008 0.000 2.543 128 R HA 0.312 4.651 4.340 -0.002 0.000 0.323 128 R C -0.705 175.600 176.300 0.007 0.000 1.002 128 R CA -0.176 55.931 56.100 0.011 0.000 1.106 128 R CB 1.433 31.743 30.300 0.017 0.000 1.280 128 R HN 0.008 nan 8.270 nan 0.000 0.549 129 V N 0.700 120.616 119.914 0.004 0.000 2.638 129 V HA 0.340 4.459 4.120 -0.002 0.000 0.306 129 V C -1.039 175.055 176.094 -0.001 0.000 1.052 129 V CA -1.079 61.222 62.300 0.001 0.000 0.885 129 V CB 2.189 34.011 31.823 -0.001 0.000 0.999 129 V HN 0.118 nan 8.190 nan 0.000 0.424 130 N N 2.285 120.984 118.700 -0.001 0.000 2.260 130 N HA 0.767 5.505 4.740 -0.002 0.000 0.293 130 N C -1.689 173.819 175.510 -0.003 0.000 1.058 130 N CA -0.314 52.735 53.050 -0.002 0.000 0.824 130 N CB 2.334 40.820 38.487 -0.002 0.000 1.551 130 N HN 0.406 nan 8.380 nan 0.000 0.475 131 V N 2.757 122.669 119.914 -0.004 0.000 2.577 131 V HA 0.512 4.631 4.120 -0.002 0.000 0.303 131 V C -0.565 175.526 176.094 -0.005 0.000 1.042 131 V CA -0.737 61.560 62.300 -0.005 0.000 0.872 131 V CB 1.664 33.484 31.823 -0.006 0.000 0.998 131 V HN 0.585 nan 8.190 nan 0.000 0.423 132 K N 2.755 123.153 120.400 -0.004 0.000 2.267 132 K HA 0.918 5.237 4.320 -0.002 0.000 0.246 132 K C -0.638 175.958 176.600 -0.007 0.000 0.954 132 K CA -0.654 55.630 56.287 -0.005 0.000 0.824 132 K CB 2.739 35.238 32.500 -0.003 0.000 1.167 132 K HN 0.788 nan 8.250 nan 0.000 0.431 133 A N 2.259 125.074 122.820 -0.008 0.000 2.386 133 A HA 0.675 4.994 4.320 -0.002 0.000 0.311 133 A C -1.125 176.453 177.584 -0.011 0.000 1.068 133 A CA -0.760 51.270 52.037 -0.011 0.000 0.743 133 A CB 1.105 20.097 19.000 -0.013 0.000 1.258 133 A HN 0.466 nan 8.150 nan 0.000 0.429 134 K N 0.969 121.361 120.400 -0.012 0.000 2.469 134 K HA 0.577 4.895 4.320 -0.002 0.000 0.254 134 K C -0.114 176.476 176.600 -0.016 0.000 0.939 134 K CA -0.353 55.926 56.287 -0.012 0.000 0.812 134 K CB 2.033 34.528 32.500 -0.008 0.000 1.301 134 K HN 0.952 nan 8.250 nan 0.000 0.433 135 T N -1.656 112.888 114.554 -0.017 0.000 2.824 135 T HA 0.238 4.586 4.350 -0.002 0.000 0.277 135 T C 0.627 175.313 174.700 -0.023 0.000 0.975 135 T CA -0.356 61.733 62.100 -0.019 0.000 0.966 135 T CB 0.708 69.567 68.868 -0.015 0.000 1.054 135 T HN 0.396 nan 8.240 nan 0.000 0.533 136 N N 0.342 119.023 118.700 -0.031 0.000 2.320 136 N HA 0.107 4.845 4.740 -0.002 0.000 0.237 136 N C -0.258 175.230 175.510 -0.037 0.000 1.129 136 N CA -0.144 52.881 53.050 -0.043 0.000 0.854 136 N CB -0.501 37.941 38.487 -0.075 0.000 1.083 136 N HN 0.620 nan 8.380 nan 0.000 0.504 137 E N 0.909 121.094 120.200 -0.025 0.000 2.294 137 E HA -0.302 4.046 4.350 -0.002 0.000 0.228 137 E C -0.366 176.223 176.600 -0.019 0.000 1.253 137 E CA 0.685 57.074 56.400 -0.019 0.000 0.716 137 E CB -1.147 28.543 29.700 -0.017 0.000 1.184 137 E HN 0.595 nan 8.360 nan 0.000 0.374 138 K N -2.417 117.971 120.400 -0.019 0.000 3.446 138 K HA -0.219 4.100 4.320 -0.002 0.000 0.312 138 K C 0.350 176.937 176.600 -0.023 0.000 1.329 138 K CA 1.117 57.395 56.287 -0.014 0.000 0.935 138 K CB -1.395 31.102 32.500 -0.006 0.000 1.281 138 K HN 0.241 nan 8.250 nan 0.000 0.457 139 L N 1.075 122.274 121.223 -0.040 0.000 2.312 139 L HA 0.473 4.812 4.340 -0.002 0.000 0.281 139 L C 1.280 178.095 176.870 -0.091 0.000 1.070 139 L CA 0.672 55.480 54.840 -0.052 0.000 0.805 139 L CB 1.370 43.398 42.059 -0.053 0.000 1.174 139 L HN 0.397 nan 8.230 nan 0.000 0.434 140 G N 1.977 110.735 108.800 -0.070 0.000 2.750 140 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.228 140 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.228 140 G C 0.157 175.007 174.900 -0.083 0.000 1.367 140 G CA 0.464 45.500 45.100 -0.106 0.000 0.871 140 G HN 0.854 nan 8.290 nan 0.000 0.560 141 Y N -1.359 118.958 120.300 0.029 0.000 2.256 141 Y HA 0.141 4.689 4.550 -0.002 0.000 0.288 141 Y C 2.740 178.660 175.900 0.032 0.000 1.155 141 Y CA 1.669 59.788 58.100 0.031 0.000 1.203 141 Y CB -0.554 37.927 38.460 0.034 0.000 0.980 141 Y HN 0.374 nan 8.280 nan 0.000 0.530 142 L N 0.727 121.793 121.223 -0.262 0.000 2.056 142 L HA -0.066 4.272 4.340 -0.002 0.000 0.207 142 L C 2.797 179.643 176.870 -0.039 0.000 1.078 142 L CA 1.264 56.045 54.840 -0.099 0.000 0.749 142 L CB -1.010 40.928 42.059 -0.201 0.000 0.901 142 L HN 0.513 nan 8.230 nan 0.000 0.433 143 G N -0.463 108.297 108.800 -0.066 0.000 2.443 143 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.219 143 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.219 143 G C 1.657 176.564 174.900 0.011 0.000 1.131 143 G CA 0.084 45.169 45.100 -0.025 0.000 0.775 143 G HN 0.278 nan 8.290 nan 0.000 0.547 144 R N 0.045 120.563 120.500 0.031 0.000 2.313 144 R HA 0.173 4.511 4.340 -0.002 0.000 0.199 144 R C 1.658 178.001 176.300 0.071 0.000 0.958 144 R CA 0.402 56.535 56.100 0.055 0.000 1.047 144 R CB 0.040 30.383 30.300 0.071 0.000 0.955 144 R HN 0.332 nan 8.270 nan 0.000 0.481 145 G N 1.697 110.541 108.800 0.075 0.000 2.198 145 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 145 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 145 G C 0.427 175.393 174.900 0.111 0.000 1.025 145 G CA 0.539 45.693 45.100 0.090 0.000 0.769 145 G HN 0.468 nan 8.290 nan 0.000 0.507 146 E N -0.668 119.614 120.200 0.136 0.000 2.371 146 E HA 0.346 4.694 4.350 -0.002 0.000 0.194 146 E C 1.532 178.212 176.600 0.134 0.000 1.012 146 E CA 0.578 57.057 56.400 0.131 0.000 0.860 146 E CB 0.382 30.171 29.700 0.149 0.000 0.811 146 E HN 0.721 nan 8.360 nan 0.000 0.502 147 G N 0.223 109.129 108.800 0.176 0.000 2.645 147 G HA2 0.612 4.570 3.960 -0.002 0.000 0.292 147 G HA3 0.612 4.570 3.960 -0.002 0.000 0.292 147 G C -1.533 173.447 174.900 0.134 0.000 1.415 147 G CA -0.790 44.403 45.100 0.155 0.000 0.785 147 G HN -0.028 nan 8.290 nan 0.000 0.483 148 I N 0.311 120.942 120.570 0.102 0.000 2.582 148 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 148 I C -0.523 175.620 176.117 0.044 0.000 1.066 148 I CA -0.621 60.712 61.300 0.055 0.000 1.053 148 I CB 2.528 40.532 38.000 0.008 0.000 1.241 148 I HN 0.628 nan 8.210 nan 0.000 0.421 149 E N 4.777 124.989 120.200 0.020 0.000 2.207 149 E HA 0.815 5.164 4.350 -0.002 0.000 0.270 149 E C -1.487 175.079 176.600 -0.056 0.000 0.927 149 E CA -0.663 55.714 56.400 -0.039 0.000 0.799 149 E CB 2.204 31.919 29.700 0.025 0.000 1.172 149 E HN 0.710 nan 8.360 nan 0.000 0.404 150 A N 3.361 126.112 122.820 -0.114 0.000 2.435 150 A HA 0.507 4.826 4.320 -0.002 0.000 0.304 150 A C -1.244 176.318 177.584 -0.037 0.000 1.064 150 A CA -0.684 51.319 52.037 -0.057 0.000 0.727 150 A CB 1.718 20.692 19.000 -0.045 0.000 1.284 150 A HN 0.671 nan 8.150 nan 0.000 0.415 151 Q N -0.175 119.640 119.800 0.026 0.000 2.377 151 Q HA 0.756 5.094 4.340 -0.002 0.000 0.271 151 Q C -0.674 175.357 176.000 0.052 0.000 1.077 151 Q CA -0.777 55.071 55.803 0.075 0.000 0.820 151 Q CB 2.597 31.392 28.738 0.095 0.000 1.347 151 Q HN 1.108 nan 8.270 nan 0.000 0.444 152 A N 0.788 123.646 122.820 0.063 0.000 2.539 152 A HA 0.934 5.253 4.320 -0.002 0.000 0.296 152 A C -1.735 175.874 177.584 0.041 0.000 1.073 152 A CA -0.473 51.589 52.037 0.042 0.000 0.700 152 A CB 1.843 20.866 19.000 0.037 0.000 1.296 152 A HN 0.700 nan 8.150 nan 0.000 0.405 153 A N 0.066 122.902 122.820 0.026 0.000 2.449 153 A HA 0.951 5.270 4.320 -0.002 0.000 0.302 153 A C -0.393 177.198 177.584 0.012 0.000 1.048 153 A CA 0.060 52.109 52.037 0.021 0.000 0.708 153 A CB 1.442 20.453 19.000 0.018 0.000 1.274 153 A HN 2.539 nan 8.150 nan 0.000 0.410 154 A N 1.039 123.864 122.820 0.008 0.000 2.449 154 A HA 0.759 5.078 4.320 -0.002 0.000 0.302 154 A C -1.540 176.052 177.584 0.014 0.000 1.048 154 A CA -0.441 51.599 52.037 0.005 0.000 0.708 154 A CB 1.409 20.401 19.000 -0.012 0.000 1.274 154 A HN 1.792 nan 8.150 nan 0.000 0.410 155 L N 2.887 124.130 121.223 0.032 0.000 2.341 155 L HA 0.820 5.158 4.340 -0.002 0.000 0.278 155 L C -0.347 176.587 176.870 0.108 0.000 1.005 155 L CA -0.389 54.494 54.840 0.072 0.000 0.818 155 L CB 1.804 43.905 42.059 0.069 0.000 1.259 155 L HN 1.097 nan 8.230 nan 0.000 0.418 156 V N 2.976 122.970 119.914 0.134 0.000 3.126 156 V HA 0.877 4.995 4.120 -0.002 0.000 0.314 156 V C -1.419 174.815 176.094 0.233 0.000 1.138 156 V CA -0.807 61.583 62.300 0.151 0.000 1.034 156 V CB 1.911 33.766 31.823 0.055 0.000 1.075 156 V HN 0.680 nan 8.190 nan 0.000 0.442 157 V N 1.437 121.462 119.914 0.186 0.000 2.686 157 V HA 0.686 4.804 4.120 -0.002 0.000 0.306 157 V C -0.072 176.075 176.094 0.088 0.000 1.065 157 V CA -0.522 61.778 62.300 -0.000 0.000 0.894 157 V CB 1.813 33.398 31.823 -0.397 0.000 1.004 157 V HN 1.276 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.511 120.500 0.018 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 158 R CA 0.000 55.912 56.100 -0.314 0.000 0.921 158 R CB 0.000 30.009 30.300 -0.484 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535