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 3ccq_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 S N 2.015 117.712 115.700 -0.005 0.000 2.707 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.276 2 S C 1.440 176.036 174.600 -0.008 0.000 1.179 2 S CA -0.840 57.358 58.200 -0.004 0.000 0.992 2 S CB 1.772 64.972 63.200 0.000 0.000 1.030 2 S HN 0.772 nan 8.310 nan 0.000 0.554 3 K N 0.880 121.276 120.400 -0.006 0.000 2.009 3 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 3 K C 2.071 178.661 176.600 -0.016 0.000 1.049 3 K CA 1.470 57.750 56.287 -0.011 0.000 0.929 3 K CB -0.371 32.127 32.500 -0.003 0.000 0.714 3 K HN 0.627 nan 8.250 nan 0.000 0.440 4 K N 0.568 120.969 120.400 0.001 0.000 2.059 4 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 4 K C 2.162 178.760 176.600 -0.003 0.000 1.050 4 K CA 1.847 58.142 56.287 0.014 0.000 0.927 4 K CB -0.146 32.372 32.500 0.031 0.000 0.714 4 K HN -0.022 nan 8.250 nan 0.000 0.447 5 K N 1.280 121.676 120.400 -0.006 0.000 2.147 5 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 5 K C 1.572 178.155 176.600 -0.030 0.000 1.049 5 K CA 1.408 57.689 56.287 -0.010 0.000 0.936 5 K CB 0.021 32.517 32.500 -0.006 0.000 0.722 5 K HN 0.063 nan 8.250 nan 0.000 0.446 6 R N -0.226 120.248 120.500 -0.044 0.000 2.310 6 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 6 R C 1.482 177.716 176.300 -0.109 0.000 0.933 6 R CA 0.134 56.199 56.100 -0.059 0.000 1.054 6 R CB 0.186 30.458 30.300 -0.046 0.000 0.985 6 R HN 0.212 nan 8.270 nan 0.000 0.489 7 Q N 0.556 120.252 119.800 -0.172 0.000 2.224 7 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 7 Q C 0.403 176.171 176.000 -0.386 0.000 0.970 7 Q CA 0.807 56.371 55.803 -0.398 0.000 0.865 7 Q CB 0.034 28.350 28.738 -0.704 0.000 0.922 7 Q HN 0.078 nan 8.270 nan 0.000 0.445 8 R N 0.626 121.026 120.500 -0.167 0.000 2.473 8 R HA 0.126 4.466 4.340 -0.000 0.000 0.315 8 R C 0.938 177.206 176.300 -0.052 0.000 0.972 8 R CA 1.023 57.089 56.100 -0.057 0.000 1.047 8 R CB -0.348 29.947 30.300 -0.008 0.000 0.932 8 R HN 0.496 nan 8.270 nan 0.000 0.411 9 G N 1.125 109.909 108.800 -0.026 0.000 2.231 9 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.206 9 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.206 9 G C 0.770 175.657 174.900 -0.022 0.000 0.996 9 G CA 0.299 45.389 45.100 -0.018 0.000 0.645 9 G HN 0.577 nan 8.290 nan 0.000 0.498 10 S N 0.240 115.909 115.700 -0.052 0.000 2.496 10 S HA 0.208 4.678 4.470 -0.000 0.000 0.224 10 S C 1.639 176.255 174.600 0.027 0.000 0.996 10 S CA 1.381 59.559 58.200 -0.037 0.000 0.927 10 S CB 0.219 63.358 63.200 -0.103 0.000 0.774 10 S HN 1.595 nan 8.310 nan 0.000 0.524 11 R N 0.389 120.933 120.500 0.074 0.000 1.384 11 R HA -0.283 4.057 4.340 -0.000 0.000 0.053 11 R C 1.256 177.657 176.300 0.170 0.000 0.951 11 R CA 2.601 58.762 56.100 0.103 0.000 1.970 11 R CB -2.688 27.637 30.300 0.041 0.000 0.294 11 R HN 0.660 nan 8.270 nan 0.000 0.723 12 T N -2.490 112.150 114.554 0.144 0.000 3.086 12 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 12 T C 0.439 175.272 174.700 0.223 0.000 1.074 12 T CA 0.537 62.730 62.100 0.155 0.000 0.988 12 T CB -0.306 68.624 68.868 0.103 0.000 0.988 12 T HN 0.604 nan 8.240 nan 0.000 0.530 13 H N 1.206 120.290 119.070 0.022 0.000 2.594 13 H HA -0.225 4.331 4.556 -0.000 0.000 0.316 13 H C 1.567 176.910 175.328 0.024 0.000 1.107 13 H CA 0.620 56.681 56.048 0.021 0.000 1.133 13 H CB -1.635 28.140 29.762 0.022 0.000 1.459 13 H HN 0.832 nan 8.280 nan 0.000 0.411 14 G N -1.356 107.498 108.800 0.091 0.000 2.184 14 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 14 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 14 G C 1.215 176.162 174.900 0.077 0.000 0.975 14 G CA 0.533 45.672 45.100 0.065 0.000 0.642 14 G HN 0.816 nan 8.290 nan 0.000 0.536 15 G N -0.284 108.572 108.800 0.094 0.000 2.848 15 G HA2 0.507 4.467 3.960 -0.000 0.000 0.208 15 G HA3 0.507 4.467 3.960 -0.000 0.000 0.208 15 G C 1.650 176.585 174.900 0.059 0.000 1.152 15 G CA 1.528 46.680 45.100 0.087 0.000 0.789 15 G HN 2.080 nan 8.290 nan 0.000 0.531 16 G N -0.250 108.581 108.800 0.053 0.000 2.498 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.251 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.251 16 G C 0.463 175.385 174.900 0.036 0.000 1.170 16 G CA 0.293 45.415 45.100 0.038 0.000 0.944 16 G HN 1.206 nan 8.290 nan 0.000 0.567 17 S N 0.822 116.532 115.700 0.018 0.000 2.560 17 S HA 0.271 4.741 4.470 -0.000 0.000 0.284 17 S C 1.763 176.376 174.600 0.022 0.000 1.327 17 S CA 0.876 59.096 58.200 0.032 0.000 1.055 17 S CB 0.442 63.640 63.200 -0.002 0.000 0.868 17 S HN 1.590 nan 8.310 nan 0.000 0.506 18 H N 4.243 123.297 119.070 -0.027 0.000 2.518 18 H HA 0.058 4.614 4.556 -0.000 0.000 0.289 18 H C 0.996 176.290 175.328 -0.056 0.000 1.051 18 H CA 1.402 57.431 56.048 -0.032 0.000 1.280 18 H CB -0.079 29.672 29.762 -0.017 0.000 1.380 18 H HN 0.679 nan 8.280 nan 0.000 0.566 19 K N 0.183 120.241 120.400 -0.570 0.000 2.525 19 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 19 K C 1.243 177.646 176.600 -0.330 0.000 1.029 19 K CA 0.077 56.053 56.287 -0.518 0.000 1.029 19 K CB 0.319 32.614 32.500 -0.341 0.000 0.814 19 K HN 0.273 nan 8.250 nan 0.000 0.503 20 N N 1.279 119.795 118.700 -0.307 0.000 2.178 20 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 20 N C 0.317 175.428 175.510 -0.664 0.000 1.048 20 N CA 0.908 53.672 53.050 -0.476 0.000 0.855 20 N CB -0.059 38.199 38.487 -0.381 0.000 1.028 20 N HN -0.006 nan 8.380 nan 0.000 0.441 21 R N 2.016 122.299 120.500 -0.362 0.000 3.572 21 R HA 0.107 4.447 4.340 -0.000 0.000 0.186 21 R C 0.699 176.959 176.300 -0.066 0.000 1.727 21 R CA 0.209 56.237 56.100 -0.120 0.000 1.267 21 R CB 0.151 30.461 30.300 0.017 0.000 1.318 21 R HN 0.238 nan 8.270 nan 0.000 0.718 22 R N -0.279 120.177 120.500 -0.074 0.000 2.120 22 R HA 0.333 4.673 4.340 -0.000 0.000 0.117 22 R C 1.246 177.560 176.300 0.023 0.000 1.688 22 R CA -0.236 55.844 56.100 -0.034 0.000 1.540 22 R CB -0.211 30.049 30.300 -0.067 0.000 1.245 22 R HN 0.412 nan 8.270 nan 0.000 0.482 23 G N -0.543 108.272 108.800 0.024 0.000 2.582 23 G HA2 0.298 4.258 3.960 -0.000 0.000 0.232 23 G HA3 0.298 4.258 3.960 -0.000 0.000 0.232 23 G C 0.593 175.530 174.900 0.061 0.000 1.458 23 G CA 0.234 45.355 45.100 0.036 0.000 1.062 23 G HN 0.485 nan 8.290 nan 0.000 0.566 24 A N -0.926 121.922 122.820 0.045 0.000 2.121 24 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 24 A C 2.430 180.049 177.584 0.059 0.000 1.154 24 A CA 1.897 53.963 52.037 0.047 0.000 0.679 24 A CB -0.821 18.200 19.000 0.036 0.000 0.795 24 A HN 0.918 nan 8.150 nan 0.000 0.458 25 G N -1.134 107.700 108.800 0.058 0.000 2.432 25 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 25 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 25 G C 1.460 176.422 174.900 0.102 0.000 1.135 25 G CA 1.252 46.384 45.100 0.054 0.000 0.767 25 G HN 0.693 nan 8.290 nan 0.000 0.550 26 H N 1.061 120.129 119.070 -0.002 0.000 2.521 26 H HA 0.099 4.654 4.556 -0.000 0.000 0.286 26 H C 2.121 177.458 175.328 0.015 0.000 1.034 26 H CA 0.796 56.844 56.048 -0.000 0.000 1.278 26 H CB 0.089 29.847 29.762 -0.007 0.000 1.386 26 H HN 0.374 nan 8.280 nan 0.000 0.567 27 R N -1.347 119.161 120.500 0.013 0.000 2.508 27 R HA 0.256 4.596 4.340 -0.000 0.000 0.300 27 R C 0.857 177.185 176.300 0.046 0.000 0.970 27 R CA 0.367 56.445 56.100 -0.037 0.000 1.102 27 R CB 0.631 30.911 30.300 -0.033 0.000 1.246 27 R HN 0.268 nan 8.270 nan 0.000 0.539 28 G N 1.273 110.121 108.800 0.080 0.000 2.246 28 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.273 28 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.273 28 G C 0.414 175.437 174.900 0.205 0.000 1.055 28 G CA 0.217 45.406 45.100 0.149 0.000 0.851 28 G HN 0.788 nan 8.290 nan 0.000 0.500 29 G N -1.852 107.013 108.800 0.107 0.000 2.555 29 G HA2 0.222 4.182 3.960 -0.000 0.000 0.686 29 G HA3 0.222 4.182 3.960 -0.000 0.000 0.686 29 G C -0.343 174.598 174.900 0.069 0.000 1.275 29 G CA -0.183 44.974 45.100 0.094 0.000 0.871 29 G HN 0.895 nan 8.290 nan 0.000 0.603 30 R N 0.546 121.077 120.500 0.051 0.000 2.410 30 R HA 0.566 4.906 4.340 -0.000 0.000 0.288 30 R C 1.378 177.699 176.300 0.036 0.000 1.051 30 R CA 0.632 56.755 56.100 0.037 0.000 1.021 30 R CB 1.050 31.368 30.300 0.029 0.000 1.032 30 R HN 2.314 nan 8.270 nan 0.000 0.481 31 G N 2.411 111.229 108.800 0.030 0.000 2.583 31 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 31 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 31 G C 0.194 175.119 174.900 0.042 0.000 1.203 31 G CA 0.434 45.552 45.100 0.030 0.000 0.987 31 G HN 0.658 nan 8.290 nan 0.000 0.554 32 D N 2.389 122.819 120.400 0.049 0.000 2.325 32 D HA 0.471 5.111 4.640 -0.000 0.000 0.234 32 D C 1.502 177.811 176.300 0.014 0.000 1.122 32 D CA 0.955 54.999 54.000 0.072 0.000 0.850 32 D CB -0.563 40.298 40.800 0.102 0.000 0.921 32 D HN 0.863 nan 8.370 nan 0.000 0.513 33 A N -0.523 122.307 122.820 0.015 0.000 2.561 33 A HA 0.368 4.688 4.320 -0.000 0.000 0.234 33 A C 1.603 179.139 177.584 -0.079 0.000 1.055 33 A CA 0.780 52.822 52.037 0.009 0.000 0.756 33 A CB -0.022 19.018 19.000 0.067 0.000 0.986 33 A HN 0.412 nan 8.150 nan 0.000 0.505 34 G N 1.840 110.578 108.800 -0.104 0.000 2.153 34 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 34 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 34 G C 0.690 175.358 174.900 -0.387 0.000 0.994 34 G CA 0.961 45.864 45.100 -0.329 0.000 0.698 34 G HN 1.630 nan 8.290 nan 0.000 0.521 35 R N 0.611 120.900 120.500 -0.352 0.000 2.377 35 R HA 0.141 4.481 4.340 -0.000 0.000 0.207 35 R C 1.184 177.250 176.300 -0.391 0.000 1.075 35 R CA 1.734 57.446 56.100 -0.647 0.000 1.035 35 R CB -0.134 29.746 30.300 -0.700 0.000 0.857 35 R HN 0.466 nan 8.270 nan 0.000 0.475 36 D N -2.157 118.131 120.400 -0.187 0.000 2.602 36 D HA 0.147 4.787 4.640 -0.000 0.000 0.265 36 D C 0.199 176.465 176.300 -0.057 0.000 1.454 36 D CA -0.374 53.575 54.000 -0.085 0.000 0.795 36 D CB 0.336 41.084 40.800 -0.086 0.000 1.140 36 D HN -0.015 nan 8.370 nan 0.000 0.486 37 K N 0.277 120.664 120.400 -0.022 0.000 4.110 37 K HA 0.117 4.437 4.320 -0.000 0.000 0.278 37 K C 1.833 178.541 176.600 0.180 0.000 1.347 37 K CA 0.127 56.450 56.287 0.059 0.000 1.625 37 K CB -0.422 32.151 32.500 0.122 0.000 2.825 37 K HN 0.088 nan 8.250 nan 0.000 0.700 38 H N 0.983 120.126 119.070 0.121 0.000 2.395 38 H HA 0.154 4.710 4.556 -0.000 0.000 0.299 38 H C 0.191 175.619 175.328 0.168 0.000 1.070 38 H CA 0.979 57.118 56.048 0.152 0.000 1.356 38 H CB 0.145 29.962 29.762 0.092 0.000 1.401 38 H HN 0.289 nan 8.280 nan 0.000 0.524 39 E N 0.969 120.982 120.200 -0.312 0.000 2.511 39 E HA 0.092 4.442 4.350 -0.000 0.000 0.214 39 E C 0.548 177.068 176.600 -0.134 0.000 1.062 39 E CA -0.469 55.844 56.400 -0.145 0.000 1.213 39 E CB -0.064 29.517 29.700 -0.199 0.000 1.214 39 E HN 0.489 nan 8.360 nan 0.000 0.441 40 F N -0.132 119.708 119.950 -0.184 0.000 2.293 40 F HA -0.043 4.483 4.527 -0.000 0.000 0.300 40 F C 0.968 176.710 175.800 -0.097 0.000 1.086 40 F CA 0.307 58.162 58.000 -0.241 0.000 1.375 40 F CB -0.412 38.422 39.000 -0.277 0.000 1.045 40 F HN -0.004 nan 8.300 nan 0.000 0.516 41 H N 2.194 120.726 119.070 -0.897 0.000 2.972 41 H HA -0.018 4.538 4.556 -0.000 0.000 0.343 41 H C 0.221 175.470 175.328 -0.131 0.000 1.054 41 H CA 0.709 56.396 56.048 -0.602 0.000 1.412 41 H CB -0.251 29.176 29.762 -0.558 0.000 1.385 41 H HN 0.377 nan 8.280 nan 0.000 0.600 42 N N 1.391 120.116 118.700 0.041 0.000 2.696 42 N HA -0.222 4.517 4.740 -0.000 0.000 0.256 42 N C -1.159 174.350 175.510 -0.003 0.000 1.031 42 N CA 0.392 53.455 53.050 0.022 0.000 0.730 42 N CB -1.047 37.427 38.487 -0.022 0.000 0.894 42 N HN 0.601 nan 8.380 nan 0.000 0.544 43 H N -0.402 118.673 119.070 0.008 0.000 2.759 43 H HA 0.264 4.820 4.556 -0.000 0.000 0.354 43 H C -0.627 174.717 175.328 0.027 0.000 1.074 43 H CA -0.696 55.360 56.048 0.013 0.000 1.226 43 H CB 1.114 30.888 29.762 0.020 0.000 1.648 43 H HN 0.140 nan 8.280 nan 0.000 0.529 44 E N 5.060 125.327 120.200 0.111 0.000 2.415 44 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 44 E C -1.938 174.724 176.600 0.103 0.000 0.995 44 E CA -1.432 55.017 56.400 0.081 0.000 0.915 44 E CB 0.408 30.135 29.700 0.045 0.000 0.951 44 E HN 0.403 nan 8.360 nan 0.000 0.449 45 P HA -0.063 nan 4.420 nan 0.000 0.269 45 P C -0.240 177.084 177.300 0.040 0.000 1.217 45 P CA 0.173 63.307 63.100 0.055 0.000 0.783 45 P CB 0.628 32.351 31.700 0.038 0.000 0.898 46 L N 0.722 121.958 121.223 0.022 0.000 2.473 46 L HA 0.509 4.848 4.340 -0.000 0.000 0.268 46 L C 1.329 178.207 176.870 0.012 0.000 1.215 46 L CA 0.756 55.604 54.840 0.014 0.000 0.823 46 L CB -0.365 41.693 42.059 -0.003 0.000 1.099 46 L HN 0.830 nan 8.230 nan 0.000 0.483 47 G N 1.288 110.095 108.800 0.013 0.000 2.347 47 G HA2 0.022 3.982 3.960 -0.000 0.000 0.477 47 G HA3 0.022 3.982 3.960 -0.000 0.000 0.477 47 G C -1.698 173.213 174.900 0.017 0.000 1.349 47 G CA -0.944 44.164 45.100 0.013 0.000 1.000 47 G HN 0.458 nan 8.290 nan 0.000 0.605 48 K N -0.342 120.070 120.400 0.019 0.000 2.259 48 K HA 0.752 5.072 4.320 -0.000 0.000 0.252 48 K C -0.743 175.874 176.600 0.029 0.000 0.936 48 K CA -0.732 55.570 56.287 0.025 0.000 0.810 48 K CB 2.082 34.597 32.500 0.027 0.000 1.143 48 K HN 0.559 nan 8.250 nan 0.000 0.427 49 S N 1.293 117.014 115.700 0.034 0.000 2.677 49 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 49 S C -0.217 174.416 174.600 0.055 0.000 1.159 49 S CA 0.347 58.571 58.200 0.040 0.000 1.001 49 S CB 0.928 64.145 63.200 0.027 0.000 1.032 49 S HN 0.957 nan 8.310 nan 0.000 0.487 50 G N 3.601 112.456 108.800 0.092 0.000 2.645 50 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 50 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 50 G C -0.578 174.465 174.900 0.238 0.000 1.322 50 G CA 0.375 45.573 45.100 0.163 0.000 0.898 50 G HN 1.854 nan 8.290 nan 0.000 0.573 51 F N -2.055 117.897 119.950 0.003 0.000 2.664 51 F HA 0.907 5.433 4.527 -0.000 0.000 0.317 51 F C -0.542 175.260 175.800 0.003 0.000 1.108 51 F CA -1.426 56.576 58.000 0.003 0.000 0.957 51 F CB 1.527 40.529 39.000 0.003 0.000 1.365 51 F HN 0.590 nan 8.300 nan 0.000 0.475 52 K N 1.548 121.888 120.400 -0.100 0.000 2.316 52 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 52 K C -1.103 175.473 176.600 -0.041 0.000 0.934 52 K CA -1.018 55.145 56.287 -0.206 0.000 0.802 52 K CB 2.686 35.140 32.500 -0.078 0.000 1.171 52 K HN 0.628 nan 8.250 nan 0.000 0.426 53 R N 2.111 122.553 120.500 -0.097 0.000 2.457 53 R HA 0.293 4.632 4.340 -0.000 0.000 0.284 53 R C -2.235 174.080 176.300 0.025 0.000 1.024 53 R CA -1.893 54.232 56.100 0.043 0.000 1.025 53 R CB 0.557 30.878 30.300 0.035 0.000 1.063 53 R HN 0.408 nan 8.270 nan 0.000 0.493 54 P HA -0.082 nan 4.420 nan 0.000 0.264 54 P C -0.145 177.164 177.300 0.016 0.000 1.193 54 P CA 0.277 63.395 63.100 0.030 0.000 0.763 54 P CB 0.697 32.418 31.700 0.036 0.000 0.810 55 Q N 2.931 122.735 119.800 0.007 0.000 2.152 55 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 55 Q C 1.496 177.499 176.000 0.005 0.000 0.985 55 Q CA 1.813 57.617 55.803 0.001 0.000 0.863 55 Q CB -0.322 28.414 28.738 -0.003 0.000 0.904 55 Q HN 0.662 nan 8.270 nan 0.000 0.422 56 K N -0.166 120.240 120.400 0.010 0.000 2.505 56 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 56 K C 1.037 177.647 176.600 0.017 0.000 1.025 56 K CA 0.336 56.630 56.287 0.012 0.000 1.086 56 K CB 0.496 33.003 32.500 0.012 0.000 0.840 56 K HN -0.065 nan 8.250 nan 0.000 0.514 57 V N 0.822 120.748 119.914 0.020 0.000 3.477 57 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 57 V C 0.179 176.289 176.094 0.028 0.000 1.433 57 V CA -0.105 62.212 62.300 0.027 0.000 1.052 57 V CB 0.094 31.937 31.823 0.034 0.000 0.895 57 V HN 0.312 nan 8.190 nan 0.000 0.438 58 Q N 0.840 120.651 119.800 0.019 0.000 2.230 58 Q HA 0.518 4.858 4.340 -0.000 0.000 0.253 58 Q C -0.669 175.344 176.000 0.022 0.000 0.919 58 Q CA -0.150 55.661 55.803 0.015 0.000 0.908 58 Q CB 1.905 30.641 28.738 -0.004 0.000 1.245 58 Q HN 0.493 nan 8.270 nan 0.000 0.437 59 E N 1.290 121.510 120.200 0.033 0.000 2.207 59 E HA 0.260 4.610 4.350 -0.000 0.000 0.270 59 E C -1.063 175.537 176.600 -0.001 0.000 0.927 59 E CA -0.542 55.888 56.400 0.049 0.000 0.799 59 E CB 1.938 31.717 29.700 0.132 0.000 1.172 59 E HN 0.379 nan 8.360 nan 0.000 0.404 60 E N 1.956 122.131 120.200 -0.041 0.000 2.182 60 E HA 0.444 4.794 4.350 -0.000 0.000 0.258 60 E C -1.585 174.880 176.600 -0.226 0.000 0.879 60 E CA -0.678 55.658 56.400 -0.106 0.000 0.754 60 E CB 1.191 30.844 29.700 -0.077 0.000 1.162 60 E HN 0.574 nan 8.360 nan 0.000 0.419 61 A N 3.176 125.773 122.820 -0.371 0.000 2.309 61 A HA 0.669 4.988 4.320 -0.000 0.000 0.298 61 A C -0.141 177.220 177.584 -0.371 0.000 1.165 61 A CA -0.238 51.401 52.037 -0.664 0.000 0.821 61 A CB 1.091 19.466 19.000 -1.041 0.000 1.102 61 A HN 0.636 nan 8.150 nan 0.000 0.500 62 A N 2.671 125.301 122.820 -0.317 0.000 2.302 62 A HA 0.597 4.917 4.320 -0.000 0.000 0.295 62 A C 0.700 178.177 177.584 -0.179 0.000 1.235 62 A CA 0.251 52.175 52.037 -0.189 0.000 0.876 62 A CB -0.402 18.516 19.000 -0.136 0.000 1.133 62 A HN 1.331 nan 8.150 nan 0.000 0.533 63 T N 0.185 114.656 114.554 -0.138 0.000 2.952 63 T HA 0.766 5.116 4.350 -0.000 0.000 0.286 63 T C -0.279 174.371 174.700 -0.083 0.000 1.024 63 T CA -0.706 61.326 62.100 -0.113 0.000 1.029 63 T CB 1.328 70.139 68.868 -0.095 0.000 1.094 63 T HN 0.957 nan 8.240 nan 0.000 0.515 64 I N 0.534 121.060 120.570 -0.072 0.000 2.731 64 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 64 I C -1.721 174.375 176.117 -0.034 0.000 1.399 64 I CA -0.768 60.501 61.300 -0.052 0.000 1.048 64 I CB 2.018 39.985 38.000 -0.055 0.000 1.345 64 I HN 0.679 nan 8.210 nan 0.000 0.425 65 D N 6.147 126.535 120.400 -0.020 0.000 2.304 65 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 65 D C 1.439 177.744 176.300 0.008 0.000 1.089 65 D CA -0.112 53.887 54.000 -0.002 0.000 0.910 65 D CB 2.334 43.133 40.800 -0.001 0.000 1.199 65 D HN 0.482 nan 8.370 nan 0.000 0.426 66 V N 1.743 121.674 119.914 0.029 0.000 2.453 66 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 66 V C 2.238 178.348 176.094 0.026 0.000 1.068 66 V CA 1.700 64.024 62.300 0.041 0.000 1.070 66 V CB -0.718 31.142 31.823 0.062 0.000 0.664 66 V HN 0.593 nan 8.190 nan 0.000 0.461 67 R N 0.821 121.332 120.500 0.020 0.000 2.127 67 R HA -0.249 4.091 4.340 -0.000 0.000 0.238 67 R C 2.414 178.714 176.300 0.001 0.000 1.134 67 R CA 2.147 58.256 56.100 0.014 0.000 0.975 67 R CB -0.364 29.942 30.300 0.010 0.000 0.865 67 R HN 0.797 nan 8.270 nan 0.000 0.447 68 E N 0.308 120.503 120.200 -0.008 0.000 2.072 68 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 68 E C 1.994 178.574 176.600 -0.033 0.000 0.982 68 E CA 1.110 57.498 56.400 -0.021 0.000 0.803 68 E CB -0.020 29.666 29.700 -0.023 0.000 0.755 68 E HN 0.451 nan 8.360 nan 0.000 0.453 69 I N 0.926 121.478 120.570 -0.029 0.000 2.163 69 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 69 I C 2.264 178.330 176.117 -0.085 0.000 1.081 69 I CA 1.503 62.773 61.300 -0.049 0.000 1.353 69 I CB -0.348 37.639 38.000 -0.021 0.000 1.054 69 I HN 0.118 nan 8.210 nan 0.000 0.407 70 D N 0.939 121.314 120.400 -0.043 0.000 2.149 70 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 70 D C 2.016 178.284 176.300 -0.053 0.000 0.990 70 D CA 1.285 55.267 54.000 -0.029 0.000 0.839 70 D CB 0.049 40.897 40.800 0.080 0.000 0.948 70 D HN 0.299 nan 8.370 nan 0.000 0.460 71 E N -0.723 119.458 120.200 -0.032 0.000 2.409 71 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 71 E C 0.626 177.182 176.600 -0.074 0.000 1.024 71 E CA 0.398 56.782 56.400 -0.028 0.000 0.861 71 E CB 0.114 29.805 29.700 -0.015 0.000 0.788 71 E HN 0.358 nan 8.360 nan 0.000 0.521 72 N N 0.146 118.772 118.700 -0.123 0.000 2.197 72 N HA -0.001 4.738 4.740 -0.000 0.000 0.228 72 N C 1.626 176.991 175.510 -0.241 0.000 1.212 72 N CA 0.244 53.208 53.050 -0.143 0.000 0.883 72 N CB 1.197 39.624 38.487 -0.101 0.000 1.107 72 N HN 0.034 nan 8.380 nan 0.000 0.519 73 V N -0.067 119.603 119.914 -0.406 0.000 2.252 73 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 73 V C 2.644 178.376 176.094 -0.604 0.000 1.056 73 V CA 2.481 64.350 62.300 -0.719 0.000 1.022 73 V CB -1.874 29.149 31.823 -1.333 0.000 0.641 73 V HN 0.287 nan 8.190 nan 0.000 0.445 74 T N -0.188 114.126 114.554 -0.400 0.000 2.746 74 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 74 T C 1.946 176.593 174.700 -0.090 0.000 1.039 74 T CA 1.949 63.956 62.100 -0.156 0.000 1.142 74 T CB -0.808 68.025 68.868 -0.057 0.000 0.866 74 T HN 0.496 nan 8.240 nan 0.000 0.444 75 L N 0.109 121.271 121.223 -0.102 0.000 2.201 75 L HA 0.205 4.545 4.340 -0.000 0.000 0.212 75 L C 1.576 178.409 176.870 -0.061 0.000 1.105 75 L CA 0.665 55.467 54.840 -0.063 0.000 0.775 75 L CB -0.652 41.371 42.059 -0.060 0.000 0.913 75 L HN 0.247 nan 8.230 nan 0.000 0.440 76 L N 0.866 122.030 121.223 -0.098 0.000 2.727 76 L HA 0.150 4.490 4.340 -0.000 0.000 0.237 76 L C 1.765 178.617 176.870 -0.030 0.000 1.370 76 L CA -0.476 54.319 54.840 -0.074 0.000 1.248 76 L CB 0.124 42.117 42.059 -0.110 0.000 1.556 76 L HN 0.109 nan 8.230 nan 0.000 0.420 77 A N 0.878 123.696 122.820 -0.002 0.000 2.015 77 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 77 A C 2.143 179.748 177.584 0.036 0.000 1.163 77 A CA 1.277 53.335 52.037 0.035 0.000 0.646 77 A CB -0.094 18.924 19.000 0.030 0.000 0.806 77 A HN 0.556 nan 8.150 nan 0.000 0.448 78 A N -0.270 122.560 122.820 0.018 0.000 2.268 78 A HA 0.246 4.565 4.320 -0.000 0.000 0.221 78 A C -0.154 177.443 177.584 0.022 0.000 1.287 78 A CA 0.170 52.218 52.037 0.017 0.000 0.902 78 A CB -0.293 18.711 19.000 0.007 0.000 0.877 78 A HN 0.440 nan 8.150 nan 0.000 0.487 79 D N 0.243 120.664 120.400 0.036 0.000 2.964 79 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 79 D C -1.519 174.833 176.300 0.085 0.000 1.223 79 D CA -0.580 53.448 54.000 0.047 0.000 0.889 79 D CB 1.263 42.081 40.800 0.030 0.000 1.609 79 D HN 0.056 nan 8.370 nan 0.000 0.523 80 D N 0.616 121.061 120.400 0.075 0.000 3.450 80 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 80 D C 0.074 176.446 176.300 0.120 0.000 1.070 80 D CA 0.876 54.922 54.000 0.077 0.000 0.743 80 D CB 0.497 41.334 40.800 0.061 0.000 1.157 80 D HN -0.008 nan 8.370 nan 0.000 0.557 81 V N 2.436 122.388 119.914 0.062 0.000 2.260 81 V HA 0.462 4.582 4.120 -0.000 0.000 0.262 81 V C 0.946 176.968 176.094 -0.120 0.000 1.163 81 V CA -0.529 61.756 62.300 -0.025 0.000 1.194 81 V CB 0.308 32.118 31.823 -0.021 0.000 1.339 81 V HN 0.688 nan 8.190 nan 0.000 0.492 82 A N 2.704 125.467 122.820 -0.096 0.000 2.262 82 A HA 0.413 4.733 4.320 -0.000 0.000 0.275 82 A C 0.916 178.413 177.584 -0.146 0.000 1.402 82 A CA -0.130 51.855 52.037 -0.087 0.000 0.817 82 A CB 0.076 19.053 19.000 -0.037 0.000 1.271 82 A HN 0.824 nan 8.150 nan 0.000 0.520 90 R N 1.891 122.519 120.500 0.213 0.000 2.502 90 R HA 0.832 5.172 4.340 -0.000 0.000 0.300 90 R C -2.430 173.939 176.300 0.114 0.000 0.984 90 R CA -0.631 55.546 56.100 0.128 0.000 0.882 90 R CB 2.179 32.526 30.300 0.079 0.000 1.180 90 R HN 0.637 nan 8.270 nan 0.000 0.444 91 V N 4.061 124.033 119.914 0.095 0.000 2.623 91 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 91 V C -1.414 174.720 176.094 0.068 0.000 1.054 91 V CA -0.759 61.582 62.300 0.068 0.000 0.882 91 V CB 2.038 33.885 31.823 0.040 0.000 1.002 91 V HN 0.815 nan 8.190 nan 0.000 0.424 92 D N 4.952 125.383 120.400 0.053 0.000 2.374 92 D HA 0.230 4.870 4.640 -0.000 0.000 0.240 92 D C 1.119 177.437 176.300 0.029 0.000 1.229 92 D CA 0.102 54.132 54.000 0.050 0.000 0.895 92 D CB 1.642 42.466 40.800 0.040 0.000 1.046 92 D HN 0.317 nan 8.370 nan 0.000 0.498 93 V N 5.217 125.147 119.914 0.026 0.000 2.317 93 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 93 V C 2.423 178.506 176.094 -0.018 0.000 1.065 93 V CA 1.818 64.113 62.300 -0.007 0.000 1.049 93 V CB -0.580 31.217 31.823 -0.044 0.000 0.651 93 V HN 0.605 nan 8.190 nan 0.000 0.450 94 R N 0.273 120.767 120.500 -0.011 0.000 2.170 94 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 94 R C 1.824 178.118 176.300 -0.009 0.000 1.145 94 R CA 1.710 57.803 56.100 -0.011 0.000 0.984 94 R CB -0.397 29.904 30.300 0.002 0.000 0.869 94 R HN 0.616 nan 8.270 nan 0.000 0.455 95 D N -0.608 119.789 120.400 -0.004 0.000 2.333 95 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 95 D C 1.778 178.071 176.300 -0.012 0.000 0.984 95 D CA 0.626 54.623 54.000 -0.005 0.000 0.873 95 D CB 0.217 41.018 40.800 0.002 0.000 0.935 95 D HN 0.065 nan 8.370 nan 0.000 0.521 96 V N 0.802 120.706 119.914 -0.016 0.000 2.300 96 V HA -0.058 4.062 4.120 -0.000 0.000 0.241 96 V C 1.280 177.357 176.094 -0.029 0.000 1.034 96 V CA 0.478 62.764 62.300 -0.024 0.000 1.021 96 V CB -0.332 31.475 31.823 -0.027 0.000 0.662 96 V HN -0.059 nan 8.190 nan 0.000 0.458 97 V N 1.841 121.734 119.914 -0.034 0.000 2.599 97 V HA 0.023 4.142 4.120 -0.000 0.000 0.300 97 V C 0.401 176.474 176.094 -0.036 0.000 1.034 97 V CA -0.002 62.273 62.300 -0.041 0.000 1.115 97 V CB -0.227 31.564 31.823 -0.053 0.000 0.934 97 V HN 0.511 nan 8.190 nan 0.000 0.485 98 E N 2.980 123.158 120.200 -0.036 0.000 2.349 98 E HA 0.349 4.699 4.350 -0.000 0.000 0.262 98 E C 0.200 176.778 176.600 -0.037 0.000 1.088 98 E CA -0.401 55.980 56.400 -0.032 0.000 0.899 98 E CB 0.358 30.041 29.700 -0.030 0.000 1.044 98 E HN 0.779 nan 8.360 nan 0.000 0.420 99 E N -0.742 119.438 120.200 -0.033 0.000 2.513 99 E HA -0.300 4.050 4.350 -0.000 0.000 0.257 99 E C 0.223 176.798 176.600 -0.042 0.000 1.098 99 E CA 0.420 56.798 56.400 -0.037 0.000 0.752 99 E CB -1.644 28.030 29.700 -0.043 0.000 1.324 99 E HN 0.560 nan 8.360 nan 0.000 0.403 100 A N 0.348 123.147 122.820 -0.035 0.000 1.984 100 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 100 A C 1.786 179.356 177.584 -0.022 0.000 1.173 100 A CA 1.143 53.159 52.037 -0.034 0.000 0.673 100 A CB 0.093 19.076 19.000 -0.028 0.000 0.830 100 A HN 0.366 nan 8.150 nan 0.000 0.453 101 D N 1.631 122.021 120.400 -0.017 0.000 2.078 101 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 101 D C 0.764 177.059 176.300 -0.009 0.000 0.990 101 D CA 1.536 55.531 54.000 -0.009 0.000 0.827 101 D CB -0.756 40.039 40.800 -0.008 0.000 0.975 101 D HN 0.671 nan 8.370 nan 0.000 0.451 102 D N 1.272 121.662 120.400 -0.015 0.000 2.378 102 D HA 0.084 4.724 4.640 -0.000 0.000 0.227 102 D C 0.494 176.781 176.300 -0.022 0.000 1.012 102 D CA 0.036 54.026 54.000 -0.016 0.000 0.905 102 D CB 0.080 40.869 40.800 -0.018 0.000 0.895 102 D HN 0.071 nan 8.370 nan 0.000 0.532 103 A N 0.580 123.382 122.820 -0.030 0.000 2.303 103 A HA 0.273 4.593 4.320 -0.000 0.000 0.317 103 A C 0.371 177.944 177.584 -0.018 0.000 1.149 103 A CA -0.570 51.437 52.037 -0.051 0.000 0.822 103 A CB 1.067 20.013 19.000 -0.090 0.000 1.131 103 A HN -0.161 nan 8.150 nan 0.000 0.493 104 D N -0.922 119.472 120.400 -0.010 0.000 2.178 104 D HA 0.109 4.749 4.640 -0.000 0.000 0.202 104 D C -0.091 176.356 176.300 0.245 0.000 0.974 104 D CA 2.738 56.804 54.000 0.112 0.000 0.841 104 D CB -0.072 40.837 40.800 0.183 0.000 0.953 104 D HN 0.632 nan 8.370 nan 0.000 0.478 105 Y N -4.515 115.767 120.300 -0.029 0.000 2.774 105 Y HA 0.438 4.988 4.550 -0.000 0.000 0.346 105 Y C -1.779 174.087 175.900 -0.056 0.000 1.222 105 Y CA -1.547 56.530 58.100 -0.038 0.000 1.088 105 Y CB 0.767 39.206 38.460 -0.035 0.000 1.354 105 Y HN -0.392 nan 8.280 nan 0.000 0.455 106 V N 2.350 122.308 119.914 0.074 0.000 2.435 106 V HA 0.518 4.638 4.120 -0.000 0.000 0.290 106 V C -0.506 175.559 176.094 -0.049 0.000 1.030 106 V CA -0.729 61.534 62.300 -0.062 0.000 0.881 106 V CB 1.351 33.137 31.823 -0.061 0.000 0.983 106 V HN 0.711 nan 8.190 nan 0.000 0.445 107 K N 3.688 124.005 120.400 -0.138 0.000 2.426 107 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 107 K C -1.434 175.051 176.600 -0.191 0.000 0.936 107 K CA -0.561 55.641 56.287 -0.142 0.000 0.801 107 K CB 2.123 34.596 32.500 -0.046 0.000 1.139 107 K HN 0.469 nan 8.250 nan 0.000 0.424 108 V N 5.976 125.709 119.914 -0.303 0.000 2.432 108 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 108 V C 0.080 176.147 176.094 -0.044 0.000 1.043 108 V CA -0.621 61.569 62.300 -0.182 0.000 0.925 108 V CB 0.907 32.601 31.823 -0.215 0.000 0.985 108 V HN 0.688 nan 8.190 nan 0.000 0.466 109 L N 3.561 124.776 121.223 -0.013 0.000 2.344 109 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 109 L C 1.181 178.076 176.870 0.042 0.000 1.035 109 L CA -0.465 54.386 54.840 0.018 0.000 0.807 109 L CB 1.442 43.501 42.059 -0.001 0.000 1.237 109 L HN 0.738 nan 8.230 nan 0.000 0.442 110 G N 1.255 110.085 108.800 0.050 0.000 3.882 110 G HA2 0.448 4.408 3.960 -0.000 0.000 0.283 110 G HA3 0.448 4.408 3.960 -0.000 0.000 0.283 110 G C 0.080 175.001 174.900 0.035 0.000 1.283 110 G CA -0.074 45.057 45.100 0.052 0.000 1.402 110 G HN 0.608 nan 8.290 nan 0.000 0.618 111 A N 0.314 123.149 122.820 0.025 0.000 2.274 111 A HA 0.907 5.227 4.320 -0.000 0.000 0.309 111 A C 0.821 178.415 177.584 0.018 0.000 1.226 111 A CA 0.300 52.347 52.037 0.017 0.000 0.853 111 A CB 0.592 19.597 19.000 0.009 0.000 1.146 111 A HN 1.813 nan 8.150 nan 0.000 0.518 112 G N 1.568 110.379 108.800 0.017 0.000 2.396 112 G HA2 0.114 4.074 3.960 -0.000 0.000 0.254 112 G HA3 0.114 4.074 3.960 -0.000 0.000 0.254 112 G C -0.884 174.029 174.900 0.022 0.000 1.248 112 G CA -0.541 44.570 45.100 0.017 0.000 1.033 112 G HN 0.964 nan 8.290 nan 0.000 0.502 113 Q N -1.386 118.428 119.800 0.023 0.000 2.348 113 Q HA 0.668 5.007 4.340 -0.000 0.000 0.271 113 Q C -0.692 175.332 176.000 0.039 0.000 1.067 113 Q CA -1.007 54.811 55.803 0.025 0.000 0.839 113 Q CB 2.951 31.698 28.738 0.015 0.000 1.354 113 Q HN 0.654 nan 8.270 nan 0.000 0.447 114 V N 1.963 121.902 119.914 0.042 0.000 2.304 114 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 114 V C -0.050 176.069 176.094 0.042 0.000 1.018 114 V CA -0.629 61.712 62.300 0.068 0.000 0.814 114 V CB 0.874 32.741 31.823 0.074 0.000 1.021 114 V HN 0.692 nan 8.190 nan 0.000 0.440 115 R N 3.087 123.600 120.500 0.021 0.000 2.721 115 R HA 0.403 4.743 4.340 -0.000 0.000 0.296 115 R C -0.172 175.860 176.300 -0.447 0.000 1.174 115 R CA -0.086 55.913 56.100 -0.167 0.000 1.129 115 R CB 0.005 30.177 30.300 -0.213 0.000 1.316 115 R HN 0.730 nan 8.270 nan 0.000 0.571 116 H N 0.036 119.145 119.070 0.064 0.000 3.017 116 H HA 0.093 4.649 4.556 -0.000 0.000 0.346 116 H C -0.823 174.572 175.328 0.112 0.000 1.286 116 H CA -0.965 55.153 56.048 0.117 0.000 1.120 116 H CB 1.645 31.503 29.762 0.160 0.000 1.860 116 H HN 0.223 nan 8.280 nan 0.000 0.542 117 E N 2.418 122.779 120.200 0.268 0.000 2.089 117 E HA 0.479 4.828 4.350 -0.000 0.000 0.284 117 E C -0.764 175.961 176.600 0.207 0.000 1.023 117 E CA -0.425 56.075 56.400 0.166 0.000 0.819 117 E CB 0.891 30.650 29.700 0.099 0.000 1.076 117 E HN 0.256 nan 8.360 nan 0.000 0.396 118 L N 2.666 123.985 121.223 0.160 0.000 2.342 118 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 118 L C -0.269 176.661 176.870 0.100 0.000 1.008 118 L CA -1.048 53.885 54.840 0.155 0.000 0.818 118 L CB 2.360 44.501 42.059 0.137 0.000 1.296 118 L HN 0.526 nan 8.230 nan 0.000 0.427 119 T N 3.449 118.064 114.554 0.101 0.000 3.060 119 T HA 0.498 4.848 4.350 -0.000 0.000 0.367 119 T C -0.195 174.562 174.700 0.095 0.000 1.229 119 T CA -0.364 61.778 62.100 0.070 0.000 1.104 119 T CB 0.199 69.100 68.868 0.056 0.000 1.083 119 T HN 0.243 nan 8.240 nan 0.000 0.524 120 L N 3.511 124.803 121.223 0.115 0.000 2.334 120 L HA 0.619 4.959 4.340 -0.000 0.000 0.277 120 L C -0.100 176.938 176.870 0.279 0.000 1.075 120 L CA -0.875 54.087 54.840 0.204 0.000 0.804 120 L CB 1.190 43.441 42.059 0.320 0.000 1.174 120 L HN 0.468 nan 8.230 nan 0.000 0.438 121 I N 2.787 123.511 120.570 0.257 0.000 2.411 121 I HA 0.648 4.818 4.170 -0.000 0.000 0.284 121 I C -0.188 176.043 176.117 0.191 0.000 1.012 121 I CA -0.153 61.301 61.300 0.256 0.000 1.119 121 I CB 1.646 39.727 38.000 0.135 0.000 1.261 121 I HN 0.709 nan 8.210 nan 0.000 0.448 122 A N 4.410 127.358 122.820 0.213 0.000 2.583 122 A HA 0.503 4.823 4.320 -0.000 0.000 0.289 122 A C -0.111 177.449 177.584 -0.039 0.000 1.151 122 A CA -0.569 51.394 52.037 -0.123 0.000 0.695 122 A CB 1.385 20.002 19.000 -0.638 0.000 1.290 122 A HN 0.616 nan 8.150 nan 0.000 0.419 123 D N -0.097 120.265 120.400 -0.063 0.000 2.234 123 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 123 D C -0.505 175.798 176.300 0.004 0.000 0.962 123 D CA 1.493 55.502 54.000 0.015 0.000 0.855 123 D CB 0.415 41.261 40.800 0.076 0.000 0.951 123 D HN 0.504 nan 8.370 nan 0.000 0.500 124 D N -1.500 118.842 120.400 -0.098 0.000 2.717 124 D HA 0.316 4.956 4.640 -0.000 0.000 0.223 124 D C -1.647 174.502 176.300 -0.252 0.000 1.240 124 D CA -0.542 53.453 54.000 -0.010 0.000 0.801 124 D CB 1.291 42.158 40.800 0.110 0.000 1.556 124 D HN -0.290 nan 8.370 nan 0.000 0.462 125 F N 0.446 120.431 119.950 0.058 0.000 2.599 125 F HA 0.477 5.004 4.527 -0.000 0.000 0.311 125 F C 0.762 176.586 175.800 0.040 0.000 1.076 125 F CA -0.766 57.262 58.000 0.046 0.000 0.937 125 F CB 1.976 40.996 39.000 0.033 0.000 1.282 125 F HN 0.189 nan 8.300 nan 0.000 0.460 126 S N -0.264 115.567 115.700 0.219 0.000 2.652 126 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 126 S C 0.931 175.606 174.600 0.124 0.000 1.243 126 S CA -0.499 57.781 58.200 0.134 0.000 0.999 126 S CB 1.484 64.737 63.200 0.089 0.000 0.973 126 S HN 0.856 nan 8.310 nan 0.000 0.544 127 E N 1.392 121.641 120.200 0.081 0.000 2.118 127 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 127 E C 1.895 178.526 176.600 0.052 0.000 0.992 127 E CA 1.371 57.805 56.400 0.057 0.000 0.804 127 E CB -0.929 28.796 29.700 0.040 0.000 0.741 127 E HN 0.904 nan 8.360 nan 0.000 0.458 128 G N 0.626 109.460 108.800 0.055 0.000 2.402 128 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 128 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 128 G C 1.666 176.603 174.900 0.063 0.000 1.162 128 G CA 0.849 45.979 45.100 0.049 0.000 0.777 128 G HN 0.405 nan 8.290 nan 0.000 0.539 129 A N 0.775 123.653 122.820 0.096 0.000 1.908 129 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 129 A C 2.425 180.074 177.584 0.108 0.000 1.181 129 A CA 1.753 53.872 52.037 0.137 0.000 0.627 129 A CB -0.400 18.741 19.000 0.235 0.000 0.818 129 A HN 0.358 nan 8.150 nan 0.000 0.445 130 R N -0.673 119.869 120.500 0.070 0.000 2.064 130 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 130 R C 2.237 178.532 176.300 -0.009 0.000 1.144 130 R CA 1.537 57.625 56.100 -0.021 0.000 0.932 130 R CB -0.494 29.779 30.300 -0.046 0.000 0.833 130 R HN 0.669 nan 8.270 nan 0.000 0.429 131 E N 0.673 120.877 120.200 0.007 0.000 2.108 131 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 131 E C 1.987 178.594 176.600 0.011 0.000 1.022 131 E CA 1.734 58.138 56.400 0.007 0.000 0.823 131 E CB -0.057 29.651 29.700 0.013 0.000 0.744 131 E HN 0.311 nan 8.360 nan 0.000 0.456 132 K N 0.197 120.611 120.400 0.023 0.000 2.057 132 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 132 K C 2.244 178.861 176.600 0.029 0.000 1.050 132 K CA 1.083 57.386 56.287 0.028 0.000 0.935 132 K CB -0.044 32.479 32.500 0.038 0.000 0.715 132 K HN -0.005 nan 8.250 nan 0.000 0.439 133 V N 1.914 121.846 119.914 0.030 0.000 2.307 133 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 133 V C 1.978 178.078 176.094 0.010 0.000 1.045 133 V CA 1.778 64.094 62.300 0.028 0.000 1.024 133 V CB -0.397 31.438 31.823 0.021 0.000 0.651 133 V HN 0.323 nan 8.190 nan 0.000 0.449 134 E N 0.422 120.615 120.200 -0.011 0.000 2.106 134 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 134 E C 2.212 178.811 176.600 -0.002 0.000 0.984 134 E CA 1.088 57.479 56.400 -0.015 0.000 0.806 134 E CB -0.464 29.219 29.700 -0.028 0.000 0.750 134 E HN 0.629 nan 8.360 nan 0.000 0.458 135 G N 0.471 109.273 108.800 0.002 0.000 2.653 135 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 135 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 135 G C 0.997 175.902 174.900 0.009 0.000 1.138 135 G CA 0.611 45.714 45.100 0.005 0.000 0.782 135 G HN 0.266 nan 8.290 nan 0.000 0.535 136 A N -0.486 122.344 122.820 0.016 0.000 2.606 136 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 136 A C 1.393 178.992 177.584 0.026 0.000 1.174 136 A CA 0.672 52.722 52.037 0.022 0.000 0.958 136 A CB -0.250 18.771 19.000 0.035 0.000 1.194 136 A HN 1.442 nan 8.150 nan 0.000 0.526 137 G N -0.685 108.125 108.800 0.017 0.000 2.324 137 G HA2 0.163 4.123 3.960 -0.000 0.000 0.292 137 G HA3 0.163 4.123 3.960 -0.000 0.000 0.292 137 G C 0.461 175.375 174.900 0.022 0.000 1.079 137 G CA 0.446 45.554 45.100 0.015 0.000 1.026 137 G HN 1.535 nan 8.290 nan 0.000 0.506 138 G N -1.158 107.653 108.800 0.018 0.000 2.730 138 G HA2 0.997 4.957 3.960 -0.000 0.000 0.289 138 G HA3 0.997 4.957 3.960 -0.000 0.000 0.289 138 G C -0.232 174.663 174.900 -0.008 0.000 1.341 138 G CA 0.376 45.488 45.100 0.021 0.000 0.932 138 G HN 1.648 nan 8.290 nan 0.000 0.481 139 S N -1.771 113.919 115.700 -0.015 0.000 2.570 139 S HA 0.749 5.219 4.470 -0.000 0.000 0.286 139 S C -1.343 173.197 174.600 -0.100 0.000 1.099 139 S CA -0.794 57.374 58.200 -0.054 0.000 0.913 139 S CB 2.119 65.296 63.200 -0.037 0.000 1.085 139 S HN 0.749 nan 8.310 nan 0.000 0.480 140 V N 1.802 121.594 119.914 -0.203 0.000 2.407 140 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 140 V C -0.593 175.307 176.094 -0.324 0.000 1.018 140 V CA -0.422 61.623 62.300 -0.426 0.000 0.842 140 V CB 1.343 32.662 31.823 -0.839 0.000 0.996 140 V HN 0.971 nan 8.190 nan 0.000 0.426 141 E N 4.092 124.210 120.200 -0.137 0.000 2.134 141 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 141 E C -0.997 175.686 176.600 0.138 0.000 0.959 141 E CA -0.856 55.542 56.400 -0.003 0.000 0.783 141 E CB 2.186 31.913 29.700 0.044 0.000 1.095 141 E HN 0.353 nan 8.360 nan 0.000 0.399 142 L N 3.234 124.523 121.223 0.110 0.000 2.331 142 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 142 L C 0.192 177.137 176.870 0.124 0.000 1.106 142 L CA 0.346 55.301 54.840 0.191 0.000 0.824 142 L CB 1.157 43.289 42.059 0.122 0.000 1.142 142 L HN 0.467 nan 8.230 nan 0.000 0.443 143 T N 3.085 117.713 114.554 0.124 0.000 2.748 143 T HA 0.037 4.386 4.350 -0.000 0.000 0.304 143 T C 1.003 175.730 174.700 0.045 0.000 1.041 143 T CA -0.325 61.818 62.100 0.073 0.000 1.033 143 T CB 0.351 69.254 68.868 0.059 0.000 0.995 143 T HN 0.584 nan 8.240 nan 0.000 0.536 144 D N 0.178 120.597 120.400 0.031 0.000 2.178 144 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 144 D C 2.074 178.379 176.300 0.008 0.000 0.980 144 D CA 0.711 54.722 54.000 0.018 0.000 0.842 144 D CB 0.046 40.855 40.800 0.015 0.000 0.948 144 D HN 0.339 nan 8.370 nan 0.000 0.472 145 L N 1.042 122.269 121.223 0.006 0.000 2.027 145 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 145 L C 2.361 179.212 176.870 -0.032 0.000 1.074 145 L CA 1.542 56.375 54.840 -0.012 0.000 0.745 145 L CB -0.536 41.520 42.059 -0.004 0.000 0.898 145 L HN -0.019 nan 8.230 nan 0.000 0.433 146 G N -0.597 108.195 108.800 -0.013 0.000 2.537 146 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 146 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 146 G C 0.832 175.726 174.900 -0.011 0.000 1.111 146 G CA 0.335 45.426 45.100 -0.015 0.000 0.748 146 G HN 0.548 nan 8.290 nan 0.000 0.564 147 E N 0.295 120.491 120.200 -0.007 0.000 2.705 147 E HA 0.110 4.460 4.350 -0.000 0.000 0.272 147 E C 1.055 177.642 176.600 -0.022 0.000 1.528 147 E CA -0.132 56.265 56.400 -0.006 0.000 1.750 147 E CB 0.084 29.784 29.700 0.000 0.000 1.439 147 E HN 0.606 nan 8.360 nan 0.000 0.449 148 E N 0.394 120.568 120.200 -0.042 0.000 2.251 148 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 148 E C 0.311 176.888 176.600 -0.039 0.000 0.964 148 E CA -0.058 56.309 56.400 -0.055 0.000 0.868 148 E CB 0.352 29.989 29.700 -0.104 0.000 0.828 148 E HN 0.101 nan 8.360 nan 0.000 0.481 149 R N 2.430 122.913 120.500 -0.029 0.000 2.710 149 R HA 0.042 4.382 4.340 -0.000 0.000 0.301 149 R C 0.038 176.335 176.300 -0.006 0.000 1.331 149 R CA 0.583 56.675 56.100 -0.013 0.000 0.996 149 R CB -0.232 30.070 30.300 0.004 0.000 1.075 149 R HN 0.204 nan 8.270 nan 0.000 0.500 150 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481