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 8gss_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.105 177.300 -0.324 0.000 1.155 1 P CA 0.000 62.692 63.100 -0.681 0.000 0.800 1 P CB 0.000 31.347 31.700 -0.589 0.000 0.726 2 P HA 0.403 nan 4.420 nan 0.000 0.276 2 P C -1.225 175.873 177.300 -0.338 0.000 1.244 2 P CA -0.232 62.676 63.100 -0.319 0.000 0.801 2 P CB 0.274 31.883 31.700 -0.152 0.000 1.006 3 Y N -0.609 119.659 120.300 -0.054 0.000 2.387 3 Y HA 0.566 5.115 4.550 -0.002 0.000 0.336 3 Y C 0.515 176.319 175.900 -0.160 0.000 1.067 3 Y CA -0.469 57.509 58.100 -0.203 0.000 1.114 3 Y CB 1.382 39.833 38.460 -0.014 0.000 1.208 3 Y HN 0.145 nan 8.280 nan 0.000 0.458 4 T N 2.614 117.032 114.554 -0.226 0.000 2.928 4 T HA 0.483 4.832 4.350 -0.002 0.000 0.296 4 T C -1.133 173.494 174.700 -0.122 0.000 1.000 4 T CA -0.653 61.398 62.100 -0.080 0.000 0.989 4 T CB 1.232 70.046 68.868 -0.089 0.000 1.005 4 T HN 0.281 nan 8.240 nan 0.000 0.442 5 V N 3.830 123.826 119.914 0.137 0.000 2.370 5 V HA 0.467 4.586 4.120 -0.002 0.000 0.283 5 V C -0.172 176.006 176.094 0.141 0.000 1.023 5 V CA -0.688 61.726 62.300 0.191 0.000 0.857 5 V CB 1.597 33.575 31.823 0.258 0.000 0.985 5 V HN 0.728 nan 8.190 nan 0.000 0.443 6 V N 6.350 126.321 119.914 0.094 0.000 2.347 6 V HA 0.584 4.703 4.120 -0.002 0.000 0.280 6 V C -0.753 175.392 176.094 0.086 0.000 1.021 6 V CA -0.466 61.874 62.300 0.066 0.000 0.847 6 V CB 0.977 32.821 31.823 0.034 0.000 0.990 6 V HN 0.781 nan 8.190 nan 0.000 0.444 7 Y N 4.370 124.573 120.300 -0.161 0.000 2.689 7 Y HA 0.634 5.183 4.550 -0.002 0.000 0.333 7 Y C -0.817 174.890 175.900 -0.321 0.000 1.208 7 Y CA -1.924 55.993 58.100 -0.305 0.000 1.055 7 Y CB 1.475 39.878 38.460 -0.096 0.000 1.304 7 Y HN 0.474 nan 8.280 nan 0.000 0.455 8 F N 3.861 123.414 119.950 -0.663 0.000 2.440 8 F HA 0.337 4.863 4.527 -0.002 0.000 0.323 8 F C -1.590 174.013 175.800 -0.328 0.000 1.192 8 F CA -1.896 55.789 58.000 -0.526 0.000 1.252 8 F CB 0.002 38.584 39.000 -0.695 0.000 1.214 8 F HN 0.202 nan 8.300 nan 0.000 0.578 9 P HA 0.107 nan 4.420 nan 0.000 0.231 9 P C -0.929 176.386 177.300 0.024 0.000 1.756 9 P CA 0.367 63.489 63.100 0.037 0.000 0.990 9 P CB -0.269 31.450 31.700 0.032 0.000 1.973 10 V N -1.434 118.509 119.914 0.049 0.000 3.147 10 V HA 0.459 4.578 4.120 -0.002 0.000 0.306 10 V C 1.257 177.488 176.094 0.228 0.000 1.209 10 V CA -1.185 61.165 62.300 0.083 0.000 1.023 10 V CB 2.456 34.311 31.823 0.054 0.000 1.059 10 V HN -0.057 nan 8.190 nan 0.000 0.435 11 R N 1.753 122.336 120.500 0.138 0.000 2.055 11 R HA 0.245 4.584 4.340 -0.002 0.000 0.228 11 R C 1.814 178.269 176.300 0.259 0.000 1.143 11 R CA 1.399 57.578 56.100 0.131 0.000 0.945 11 R CB -0.832 29.440 30.300 -0.046 0.000 0.841 11 R HN 1.407 nan 8.270 nan 0.000 0.429 12 G N 1.404 110.357 108.800 0.254 0.000 2.672 12 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.356 12 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.356 12 G C 0.608 175.617 174.900 0.182 0.000 1.312 12 G CA 1.070 46.352 45.100 0.303 0.000 0.980 12 G HN 0.407 nan 8.290 nan 0.000 0.540 13 R N -0.756 119.833 120.500 0.149 0.000 2.323 13 R HA 0.212 4.551 4.340 -0.002 0.000 0.198 13 R C 1.865 178.017 176.300 -0.247 0.000 0.988 13 R CA 0.664 56.737 56.100 -0.045 0.000 1.041 13 R CB -0.328 29.963 30.300 -0.015 0.000 0.926 13 R HN 0.386 nan 8.270 nan 0.000 0.476 14 C N -1.024 118.079 119.300 -0.328 0.000 3.065 14 C HA 0.294 4.753 4.460 -0.002 0.000 0.285 14 C C 2.470 177.402 174.990 -0.097 0.000 1.257 14 C CA -0.151 58.671 59.018 -0.327 0.000 1.691 14 C CB 0.104 27.561 27.740 -0.472 0.000 2.089 14 C HN 0.550 nan 8.230 nan 0.000 0.630 15 A N 1.398 124.234 122.820 0.027 0.000 1.892 15 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 15 A C 2.355 180.004 177.584 0.108 0.000 1.188 15 A CA 2.330 54.466 52.037 0.165 0.000 0.631 15 A CB -0.915 18.202 19.000 0.194 0.000 0.822 15 A HN 0.560 nan 8.150 nan 0.000 0.447 16 A N 0.126 122.959 122.820 0.022 0.000 1.877 16 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 16 A C 2.154 179.641 177.584 -0.162 0.000 1.186 16 A CA 1.805 53.839 52.037 -0.005 0.000 0.620 16 A CB -0.849 18.158 19.000 0.013 0.000 0.822 16 A HN 1.095 nan 8.150 nan 0.000 0.443 17 L N -1.904 119.164 121.223 -0.258 0.000 2.141 17 L HA 0.014 4.353 4.340 -0.002 0.000 0.209 17 L C 2.174 178.680 176.870 -0.607 0.000 1.094 17 L CA 1.960 56.531 54.840 -0.449 0.000 0.763 17 L CB -0.667 41.090 42.059 -0.503 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.437 18 R N -0.245 119.960 120.500 -0.492 0.000 2.075 18 R HA 0.039 4.378 4.340 -0.002 0.000 0.232 18 R C 2.315 178.111 176.300 -0.840 0.000 1.126 18 R CA 1.903 57.589 56.100 -0.691 0.000 0.963 18 R CB -0.462 29.785 30.300 -0.089 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.435 19 M N 0.484 119.811 119.600 -0.455 0.000 2.117 19 M HA -0.186 4.293 4.480 -0.002 0.000 0.262 19 M C 2.378 178.299 176.300 -0.631 0.000 1.065 19 M CA 1.502 56.583 55.300 -0.365 0.000 1.114 19 M CB -0.342 32.272 32.600 0.024 0.000 1.361 19 M HN 0.240 nan 8.290 nan 0.000 0.408 20 L N 0.665 121.316 121.223 -0.953 0.000 1.994 20 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 20 L C 2.283 178.661 176.870 -0.820 0.000 1.071 20 L CA 1.459 55.441 54.840 -1.430 0.000 0.745 20 L CB -0.241 41.143 42.059 -1.125 0.000 0.892 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 L N -0.239 120.519 121.223 -0.775 0.000 2.012 21 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 21 L C 2.857 179.538 176.870 -0.315 0.000 1.073 21 L CA 1.376 55.839 54.840 -0.627 0.000 0.748 21 L CB -0.878 40.514 42.059 -1.110 0.000 0.891 21 L HN 0.401 nan 8.230 nan 0.000 0.431 22 A N -0.170 122.423 122.820 -0.378 0.000 1.858 22 A HA -0.303 4.016 4.320 -0.002 0.000 0.216 22 A C 1.990 179.543 177.584 -0.053 0.000 1.190 22 A CA 2.213 54.198 52.037 -0.087 0.000 0.617 22 A CB -0.763 18.013 19.000 -0.374 0.000 0.827 22 A HN 0.439 nan 8.150 nan 0.000 0.443 23 D N -1.030 119.296 120.400 -0.123 0.000 2.218 23 D HA -0.109 4.530 4.640 -0.002 0.000 0.204 23 D C 1.663 177.967 176.300 0.006 0.000 0.976 23 D CA 0.956 54.956 54.000 0.000 0.000 0.853 23 D CB -0.008 40.865 40.800 0.121 0.000 0.939 23 D HN 0.318 nan 8.370 nan 0.000 0.481 24 Q N -0.572 119.190 119.800 -0.063 0.000 2.322 24 Q HA 0.211 4.550 4.340 -0.002 0.000 0.203 24 Q C 1.149 177.161 176.000 0.020 0.000 0.923 24 Q CA 0.584 56.373 55.803 -0.024 0.000 0.949 24 Q CB 0.455 29.149 28.738 -0.073 0.000 1.039 24 Q HN 0.366 nan 8.270 nan 0.000 0.496 25 G N 1.564 110.389 108.800 0.041 0.000 2.249 25 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.273 25 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.273 25 G C -0.006 174.960 174.900 0.111 0.000 1.036 25 G CA 0.136 45.281 45.100 0.074 0.000 0.824 25 G HN 0.198 nan 8.290 nan 0.000 0.504 26 Q N -0.055 119.838 119.800 0.155 0.000 2.222 26 Q HA 0.634 4.973 4.340 -0.002 0.000 0.252 26 Q C 0.108 176.345 176.000 0.395 0.000 0.926 26 Q CA -0.232 55.725 55.803 0.256 0.000 0.899 26 Q CB 1.772 30.674 28.738 0.274 0.000 1.250 26 Q HN 0.257 nan 8.270 nan 0.000 0.441 27 S N 1.672 117.580 115.700 0.347 0.000 2.565 27 S HA 0.743 5.212 4.470 -0.002 0.000 0.290 27 S C -0.800 174.082 174.600 0.470 0.000 1.150 27 S CA -0.748 57.617 58.200 0.274 0.000 1.058 27 S CB 0.694 63.947 63.200 0.089 0.000 1.032 27 S HN 0.584 nan 8.310 nan 0.000 0.510 28 W N 1.554 122.914 121.300 0.100 0.000 3.074 28 W HA 0.709 5.368 4.660 -0.003 0.000 0.332 28 W C -1.570 174.987 176.519 0.064 0.000 1.253 28 W CA -1.020 56.394 57.345 0.115 0.000 1.180 28 W CB 0.771 30.330 29.460 0.165 0.000 1.445 28 W HN 0.538 nan 8.180 nan 0.000 0.573 29 K N 1.509 122.008 120.400 0.165 0.000 2.207 29 K HA 0.346 4.665 4.320 -0.002 0.000 0.255 29 K C -0.724 175.973 176.600 0.162 0.000 0.941 29 K CA -0.430 55.879 56.287 0.036 0.000 0.825 29 K CB 1.495 34.011 32.500 0.028 0.000 1.119 29 K HN 0.490 nan 8.250 nan 0.000 0.430 30 E N 3.013 123.270 120.200 0.095 0.000 2.151 30 E HA 0.165 4.514 4.350 -0.002 0.000 0.275 30 E C -1.091 175.570 176.600 0.102 0.000 0.936 30 E CA -0.408 56.093 56.400 0.169 0.000 0.777 30 E CB 1.847 31.651 29.700 0.174 0.000 1.108 30 E HN 0.555 nan 8.360 nan 0.000 0.401 31 E N 1.961 122.222 120.200 0.102 0.000 2.141 31 E HA 0.261 4.610 4.350 -0.002 0.000 0.259 31 E C -0.723 175.915 176.600 0.062 0.000 0.883 31 E CA -0.503 55.936 56.400 0.065 0.000 0.744 31 E CB 1.740 31.468 29.700 0.048 0.000 1.150 31 E HN 0.141 nan 8.360 nan 0.000 0.420 32 V N 3.785 123.734 119.914 0.057 0.000 2.488 32 V HA 0.107 4.226 4.120 -0.002 0.000 0.277 32 V C 0.212 176.323 176.094 0.028 0.000 1.046 32 V CA -0.498 61.830 62.300 0.045 0.000 0.986 32 V CB 1.228 33.085 31.823 0.056 0.000 0.989 32 V HN 0.371 nan 8.190 nan 0.000 0.475 33 V N 5.066 124.970 119.914 -0.017 0.000 2.370 33 V HA 0.371 4.490 4.120 -0.002 0.000 0.279 33 V C 0.663 176.834 176.094 0.129 0.000 1.029 33 V CA -0.406 61.907 62.300 0.021 0.000 0.870 33 V CB 1.668 33.419 31.823 -0.120 0.000 0.984 33 V HN 1.065 nan 8.190 nan 0.000 0.451 34 T N 1.972 116.616 114.554 0.149 0.000 2.816 34 T HA 0.348 4.696 4.350 -0.002 0.000 0.282 34 T C 1.216 176.047 174.700 0.219 0.000 0.993 34 T CA -0.476 61.715 62.100 0.152 0.000 0.994 34 T CB 1.548 70.479 68.868 0.105 0.000 1.025 34 T HN 0.144 nan 8.240 nan 0.000 0.529 35 V N 1.418 121.427 119.914 0.159 0.000 2.343 35 V HA -0.107 4.012 4.120 -0.002 0.000 0.247 35 V C 2.792 178.998 176.094 0.187 0.000 1.051 35 V CA 1.810 64.212 62.300 0.170 0.000 1.036 35 V CB -0.908 30.961 31.823 0.075 0.000 0.654 35 V HN 0.820 nan 8.190 nan 0.000 0.451 36 E N 0.061 120.338 120.200 0.130 0.000 2.077 36 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 36 E C 2.303 178.976 176.600 0.122 0.000 0.989 36 E CA 1.829 58.290 56.400 0.102 0.000 0.800 36 E CB -1.007 28.735 29.700 0.069 0.000 0.746 36 E HN 0.570 nan 8.360 nan 0.000 0.452 37 T N 0.837 115.487 114.554 0.159 0.000 2.708 37 T HA -0.149 4.199 4.350 -0.002 0.000 0.266 37 T C 1.425 176.262 174.700 0.228 0.000 1.037 37 T CA 1.060 63.261 62.100 0.168 0.000 1.146 37 T CB -0.371 68.605 68.868 0.181 0.000 0.865 37 T HN 0.379 nan 8.240 nan 0.000 0.435 38 W N 1.848 123.210 121.300 0.105 0.000 2.355 38 W HA -0.165 4.495 4.660 -0.001 0.000 0.309 38 W C 2.200 178.768 176.519 0.081 0.000 1.206 38 W CA 1.202 58.627 57.345 0.134 0.000 1.284 38 W CB -0.169 29.440 29.460 0.249 0.000 1.145 38 W HN 0.386 nan 8.180 nan 0.000 0.502 39 Q N -0.196 119.682 119.800 0.130 0.000 2.170 39 Q HA -0.239 4.099 4.340 -0.002 0.000 0.203 39 Q C 2.097 178.066 176.000 -0.051 0.000 0.976 39 Q CA 1.274 57.082 55.803 0.008 0.000 0.858 39 Q CB -0.513 28.258 28.738 0.055 0.000 0.907 39 Q HN 0.273 nan 8.270 nan 0.000 0.433 40 E N -0.026 120.160 120.200 -0.023 0.000 2.160 40 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 40 E C 1.344 177.889 176.600 -0.091 0.000 0.991 40 E CA 1.431 57.809 56.400 -0.036 0.000 0.810 40 E CB -0.033 29.664 29.700 -0.005 0.000 0.742 40 E HN 0.492 nan 8.360 nan 0.000 0.466 41 G N -0.066 108.631 108.800 -0.172 0.000 2.299 41 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.237 41 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.237 41 G C 1.301 176.073 174.900 -0.213 0.000 1.027 41 G CA 1.379 46.333 45.100 -0.243 0.000 0.619 41 G HN 0.533 nan 8.290 nan 0.000 0.513 42 S N 0.337 115.961 115.700 -0.127 0.000 2.402 42 S HA 0.159 4.628 4.470 -0.002 0.000 0.229 42 S C 2.261 176.812 174.600 -0.083 0.000 1.021 42 S CA 1.439 59.586 58.200 -0.089 0.000 0.974 42 S CB -0.158 63.014 63.200 -0.046 0.000 0.800 42 S HN 0.724 nan 8.310 nan 0.000 0.484 43 L N 1.310 122.488 121.223 -0.076 0.000 2.027 43 L HA -0.057 4.282 4.340 -0.002 0.000 0.206 43 L C 2.785 179.612 176.870 -0.071 0.000 1.074 43 L CA 2.039 56.879 54.840 0.000 0.000 0.745 43 L CB -0.577 41.554 42.059 0.120 0.000 0.898 43 L HN 0.426 nan 8.230 nan 0.000 0.433 44 K N 0.015 120.177 120.400 -0.397 0.000 2.020 44 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 44 K C 1.960 178.418 176.600 -0.236 0.000 1.050 44 K CA 1.760 57.683 56.287 -0.607 0.000 0.929 44 K CB -0.192 31.599 32.500 -1.181 0.000 0.714 44 K HN 0.408 nan 8.250 nan 0.000 0.443 45 A N 0.787 123.481 122.820 -0.210 0.000 1.978 45 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 45 A C 2.076 179.603 177.584 -0.096 0.000 1.170 45 A CA 2.211 54.169 52.037 -0.132 0.000 0.636 45 A CB -0.710 18.222 19.000 -0.113 0.000 0.810 45 A HN 0.604 nan 8.150 nan 0.000 0.448 46 S N -1.704 113.956 115.700 -0.066 0.000 2.522 46 S HA 0.002 4.471 4.470 -0.002 0.000 0.227 46 S C 0.692 175.264 174.600 -0.046 0.000 0.986 46 S CA 0.309 58.490 58.200 -0.033 0.000 0.929 46 S CB -1.120 62.089 63.200 0.014 0.000 0.769 46 S HN 0.443 nan 8.310 nan 0.000 0.529 47 C N 2.546 121.803 119.300 -0.072 0.000 2.585 47 C HA 0.357 4.816 4.460 -0.002 0.000 0.406 47 C C 1.881 176.534 174.990 -0.562 0.000 1.312 47 C CA -0.707 58.140 59.018 -0.284 0.000 1.924 47 C CB -0.003 27.738 27.740 0.002 0.000 2.578 47 C HN 0.628 nan 8.230 nan 0.000 0.580 48 L N 3.552 124.101 121.223 -1.123 0.000 2.021 48 L HA -0.184 4.155 4.340 -0.002 0.000 0.215 48 L C 1.290 177.737 176.870 -0.706 0.000 1.074 48 L CA 2.342 56.660 54.840 -0.870 0.000 0.760 48 L CB -0.524 40.919 42.059 -1.026 0.000 0.889 48 L HN 0.802 nan 8.230 nan 0.000 0.433 49 Y N -0.606 119.522 120.300 -0.286 0.000 2.636 49 Y HA 0.478 5.027 4.550 -0.002 0.000 0.260 49 Y C 1.587 177.473 175.900 -0.025 0.000 1.177 49 Y CA -0.234 57.807 58.100 -0.099 0.000 1.209 49 Y CB -0.154 38.284 38.460 -0.037 0.000 1.166 49 Y HN 0.221 nan 8.280 nan 0.000 0.531 50 G N 0.658 109.485 108.800 0.045 0.000 2.203 50 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.263 50 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.263 50 G C -0.026 175.108 174.900 0.390 0.000 1.012 50 G CA 0.315 45.499 45.100 0.139 0.000 0.749 50 G HN 0.424 nan 8.290 nan 0.000 0.512 51 Q N -1.511 118.516 119.800 0.379 0.000 2.501 51 Q HA 0.758 5.096 4.340 -0.002 0.000 0.288 51 Q C -0.218 175.987 176.000 0.341 0.000 1.051 51 Q CA -1.007 55.046 55.803 0.418 0.000 0.788 51 Q CB 1.963 30.878 28.738 0.296 0.000 1.469 51 Q HN 0.233 nan 8.270 nan 0.000 0.416 52 L N 1.591 122.921 121.223 0.178 0.000 2.313 52 L HA 0.619 4.958 4.340 -0.002 0.000 0.268 52 L C -2.115 174.912 176.870 0.262 0.000 1.010 52 L CA -2.090 52.830 54.840 0.133 0.000 0.814 52 L CB 1.288 43.174 42.059 -0.289 0.000 1.304 52 L HN 0.423 nan 8.230 nan 0.000 0.441 53 P HA 0.113 nan 4.420 nan 0.000 0.272 53 P C -1.475 175.894 177.300 0.116 0.000 1.223 53 P CA -0.391 62.747 63.100 0.064 0.000 0.784 53 P CB 1.242 32.810 31.700 -0.220 0.000 0.923 54 K N 1.933 122.374 120.400 0.068 0.000 2.292 54 K HA 0.496 4.815 4.320 -0.002 0.000 0.257 54 K C -1.841 174.736 176.600 -0.039 0.000 0.940 54 K CA -0.697 55.533 56.287 -0.094 0.000 0.811 54 K CB 0.984 33.471 32.500 -0.021 0.000 1.120 54 K HN 0.339 nan 8.250 nan 0.000 0.428 55 F N 2.649 122.411 119.950 -0.314 0.000 2.540 55 F HA 0.371 4.897 4.527 -0.002 0.000 0.317 55 F C -1.179 174.513 175.800 -0.180 0.000 1.104 55 F CA -0.374 57.507 58.000 -0.198 0.000 0.913 55 F CB 2.181 41.063 39.000 -0.196 0.000 1.170 55 F HN 0.522 nan 8.300 nan 0.000 0.450 56 Q N 3.712 123.108 119.800 -0.673 0.000 2.340 56 Q HA 0.323 4.662 4.340 -0.002 0.000 0.268 56 Q C -1.824 173.861 176.000 -0.524 0.000 1.031 56 Q CA -0.911 54.627 55.803 -0.442 0.000 0.804 56 Q CB 2.363 30.942 28.738 -0.265 0.000 1.286 56 Q HN 0.496 nan 8.270 nan 0.000 0.448 57 D N 1.935 122.213 120.400 -0.202 0.000 2.375 57 D HA 0.378 5.017 4.640 -0.002 0.000 0.259 57 D C 0.558 176.837 176.300 -0.034 0.000 1.235 57 D CA 0.598 54.597 54.000 -0.003 0.000 0.924 57 D CB 0.578 41.583 40.800 0.341 0.000 1.143 57 D HN 0.710 nan 8.370 nan 0.000 0.529 58 G N 4.418 113.163 108.800 -0.093 0.000 2.565 58 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.295 58 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.295 58 G C 0.706 175.571 174.900 -0.058 0.000 1.165 58 G CA 0.456 45.513 45.100 -0.072 0.000 0.977 58 G HN 0.506 nan 8.290 nan 0.000 0.546 59 D N 0.814 121.193 120.400 -0.036 0.000 2.349 59 D HA 0.157 4.796 4.640 -0.002 0.000 0.215 59 D C 1.278 177.559 176.300 -0.033 0.000 1.016 59 D CA 0.156 54.137 54.000 -0.031 0.000 0.870 59 D CB 0.194 40.983 40.800 -0.019 0.000 0.917 59 D HN 0.293 nan 8.370 nan 0.000 0.524 60 L N 1.186 122.388 121.223 -0.035 0.000 2.326 60 L HA 0.195 4.534 4.340 -0.002 0.000 0.278 60 L C -0.385 176.438 176.870 -0.080 0.000 1.092 60 L CA 0.353 55.164 54.840 -0.047 0.000 0.810 60 L CB 1.148 43.179 42.059 -0.047 0.000 1.153 60 L HN -0.200 nan 8.230 nan 0.000 0.439 61 T N 5.901 120.405 114.554 -0.085 0.000 2.824 61 T HA 0.594 4.943 4.350 -0.002 0.000 0.282 61 T C -0.395 174.207 174.700 -0.164 0.000 0.993 61 T CA -0.387 61.625 62.100 -0.147 0.000 0.967 61 T CB 1.518 70.307 68.868 -0.132 0.000 0.960 61 T HN 0.373 nan 8.240 nan 0.000 0.441 62 L N 2.710 123.797 121.223 -0.226 0.000 2.354 62 L HA 0.693 5.032 4.340 -0.002 0.000 0.264 62 L C -1.311 175.363 176.870 -0.327 0.000 1.008 62 L CA -1.146 53.599 54.840 -0.158 0.000 0.819 62 L CB 1.890 43.901 42.059 -0.079 0.000 1.339 62 L HN 0.614 nan 8.230 nan 0.000 0.420 63 Y N -0.100 120.248 120.300 0.079 0.000 2.602 63 Y HA 0.563 5.112 4.550 -0.002 0.000 0.342 63 Y C -0.715 175.249 175.900 0.106 0.000 1.029 63 Y CA -0.749 57.421 58.100 0.116 0.000 1.080 63 Y CB 1.741 40.302 38.460 0.169 0.000 1.284 63 Y HN 0.436 nan 8.280 nan 0.000 0.485 64 Q N -0.066 119.884 119.800 0.249 0.000 2.636 64 Q HA -0.123 4.216 4.340 -0.002 0.000 0.197 64 Q C 0.724 176.717 176.000 -0.012 0.000 1.323 64 Q CA 0.548 56.416 55.803 0.109 0.000 0.441 64 Q CB -0.884 27.912 28.738 0.096 0.000 0.598 64 Q HN 0.990 nan 8.270 nan 0.000 0.320 65 S N 1.209 116.881 115.700 -0.047 0.000 2.370 65 S HA -0.169 4.300 4.470 -0.002 0.000 0.226 65 S C 1.123 175.630 174.600 -0.154 0.000 1.033 65 S CA 1.502 59.624 58.200 -0.130 0.000 1.011 65 S CB 0.026 63.157 63.200 -0.115 0.000 0.852 65 S HN 0.634 nan 8.310 nan 0.000 0.457 66 N N 1.193 119.833 118.700 -0.100 0.000 2.331 66 N HA -0.004 4.734 4.740 -0.002 0.000 0.180 66 N C 1.611 177.007 175.510 -0.189 0.000 1.019 66 N CA 1.481 54.459 53.050 -0.121 0.000 0.881 66 N CB -0.730 37.732 38.487 -0.042 0.000 0.972 66 N HN 0.498 nan 8.380 nan 0.000 0.435 67 T N 1.767 116.242 114.554 -0.131 0.000 2.777 67 T HA 0.073 4.422 4.350 -0.002 0.000 0.266 67 T C 2.131 176.715 174.700 -0.193 0.000 1.040 67 T CA 0.514 62.544 62.100 -0.116 0.000 1.141 67 T CB 0.008 68.859 68.868 -0.028 0.000 0.868 67 T HN 0.154 nan 8.240 nan 0.000 0.444 68 I N 0.705 121.113 120.570 -0.269 0.000 2.226 68 I HA -0.125 4.043 4.170 -0.002 0.000 0.245 68 I C 2.249 178.072 176.117 -0.491 0.000 1.100 68 I CA 1.131 62.153 61.300 -0.463 0.000 1.374 68 I CB -0.410 37.190 38.000 -0.668 0.000 1.057 68 I HN 0.185 nan 8.210 nan 0.000 0.413 69 L N 0.210 121.159 121.223 -0.457 0.000 2.017 69 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 69 L C 2.817 179.202 176.870 -0.810 0.000 1.073 69 L CA 1.524 56.058 54.840 -0.510 0.000 0.745 69 L CB -0.529 41.324 42.059 -0.343 0.000 0.894 69 L HN 0.161 nan 8.230 nan 0.000 0.432 70 R N -1.334 118.618 120.500 -0.913 0.000 2.092 70 R HA -0.201 4.138 4.340 -0.002 0.000 0.231 70 R C 2.294 178.390 176.300 -0.340 0.000 1.119 70 R CA 1.388 56.920 56.100 -0.945 0.000 0.970 70 R CB -0.469 29.527 30.300 -0.506 0.000 0.864 70 R HN 0.393 nan 8.270 nan 0.000 0.440 71 H N 0.998 119.880 119.070 -0.314 0.000 2.321 71 H HA -0.039 4.517 4.556 -0.002 0.000 0.300 71 H C 1.890 177.123 175.328 -0.159 0.000 1.087 71 H CA 1.630 57.577 56.048 -0.168 0.000 1.319 71 H CB -0.207 29.461 29.762 -0.157 0.000 1.379 71 H HN 0.037 nan 8.280 nan 0.000 0.501 72 L N -0.605 120.385 121.223 -0.389 0.000 2.056 72 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 72 L C 2.845 179.568 176.870 -0.244 0.000 1.078 72 L CA 1.131 55.733 54.840 -0.396 0.000 0.749 72 L CB -0.846 40.938 42.059 -0.459 0.000 0.901 72 L HN 0.508 nan 8.230 nan 0.000 0.433 73 G N -0.269 108.409 108.800 -0.204 0.000 2.418 73 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 73 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 73 G C 1.737 176.713 174.900 0.127 0.000 1.158 73 G CA 0.779 45.888 45.100 0.015 0.000 0.771 73 G HN 0.251 nan 8.290 nan 0.000 0.545 74 R N 0.279 120.862 120.500 0.138 0.000 2.070 74 R HA -0.106 4.233 4.340 -0.002 0.000 0.233 74 R C 2.932 179.239 176.300 0.012 0.000 1.137 74 R CA 2.225 58.420 56.100 0.158 0.000 0.945 74 R CB -0.688 29.680 30.300 0.114 0.000 0.845 74 R HN 0.464 nan 8.270 nan 0.000 0.430 75 T N -1.197 113.291 114.554 -0.109 0.000 2.951 75 T HA -0.050 4.299 4.350 -0.002 0.000 0.268 75 T C 1.516 176.190 174.700 -0.045 0.000 1.073 75 T CA 0.629 62.668 62.100 -0.101 0.000 1.134 75 T CB 0.059 68.806 68.868 -0.202 0.000 0.884 75 T HN 0.099 nan 8.240 nan 0.000 0.479 76 L N 1.058 122.254 121.223 -0.045 0.000 2.607 76 L HA 0.498 4.836 4.340 -0.002 0.000 0.228 76 L C 1.766 178.641 176.870 0.008 0.000 1.123 76 L CA 0.410 55.240 54.840 -0.016 0.000 0.890 76 L CB -0.606 41.428 42.059 -0.041 0.000 1.103 76 L HN 0.622 nan 8.230 nan 0.000 0.468 77 G N 0.288 109.106 108.800 0.030 0.000 2.225 77 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.264 77 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.264 77 G C 0.088 175.021 174.900 0.054 0.000 1.060 77 G CA 0.076 45.203 45.100 0.045 0.000 0.833 77 G HN 0.136 nan 8.290 nan 0.000 0.498 78 L N -0.211 121.069 121.223 0.095 0.000 3.100 78 L HA 0.481 4.820 4.340 -0.002 0.000 0.259 78 L C 0.067 177.046 176.870 0.181 0.000 1.316 78 L CA -1.047 53.845 54.840 0.086 0.000 0.992 78 L CB -0.298 41.819 42.059 0.097 0.000 1.390 78 L HN 0.308 nan 8.230 nan 0.000 0.550 79 Y N 0.194 120.539 120.300 0.076 0.000 2.658 79 Y HA 0.574 5.123 4.550 -0.002 0.000 0.273 79 Y C 0.872 176.794 175.900 0.037 0.000 0.992 79 Y CA -0.668 57.505 58.100 0.121 0.000 1.105 79 Y CB 0.657 39.224 38.460 0.178 0.000 1.188 79 Y HN 0.339 nan 8.280 nan 0.000 0.616 80 G N 1.511 110.411 108.800 0.167 0.000 2.758 80 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.686 80 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.686 80 G C 0.564 175.498 174.900 0.056 0.000 1.389 80 G CA -0.172 44.981 45.100 0.090 0.000 0.845 80 G HN 0.478 nan 8.290 nan 0.000 0.572 81 K N -0.377 120.042 120.400 0.030 0.000 2.400 81 K HA 0.315 4.633 4.320 -0.002 0.000 0.194 81 K C 0.504 177.111 176.600 0.012 0.000 1.033 81 K CA 1.322 57.621 56.287 0.019 0.000 1.021 81 K CB 0.242 32.751 32.500 0.014 0.000 0.808 81 K HN 0.856 nan 8.250 nan 0.000 0.505 82 D N -1.066 119.341 120.400 0.013 0.000 2.677 82 D HA 0.012 4.651 4.640 -0.002 0.000 0.298 82 D C 0.337 176.634 176.300 -0.004 0.000 1.250 82 D CA -0.835 53.165 54.000 0.001 0.000 0.888 82 D CB 0.621 41.422 40.800 0.002 0.000 1.397 82 D HN -0.118 nan 8.370 nan 0.000 0.461 83 Q N -0.715 119.075 119.800 -0.015 0.000 2.135 83 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 83 Q C 1.763 177.762 176.000 -0.001 0.000 0.981 83 Q CA 1.847 57.636 55.803 -0.022 0.000 0.856 83 Q CB -0.048 28.675 28.738 -0.024 0.000 0.902 83 Q HN 0.633 nan 8.270 nan 0.000 0.425 84 Q N 0.931 120.735 119.800 0.006 0.000 2.079 84 Q HA -0.194 4.145 4.340 -0.002 0.000 0.200 84 Q C 1.717 177.733 176.000 0.026 0.000 0.974 84 Q CA 1.215 57.026 55.803 0.014 0.000 0.840 84 Q CB 0.147 28.891 28.738 0.009 0.000 0.898 84 Q HN 0.373 nan 8.270 nan 0.000 0.430 85 E N -0.120 120.097 120.200 0.029 0.000 2.110 85 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 85 E C 1.909 178.556 176.600 0.078 0.000 0.988 85 E CA 0.797 57.221 56.400 0.040 0.000 0.804 85 E CB -0.097 29.625 29.700 0.036 0.000 0.745 85 E HN 0.496 nan 8.360 nan 0.000 0.458 86 A N 1.535 124.413 122.820 0.098 0.000 1.902 86 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 86 A C 2.390 180.102 177.584 0.213 0.000 1.181 86 A CA 1.740 53.897 52.037 0.200 0.000 0.623 86 A CB -0.533 18.459 19.000 -0.014 0.000 0.818 86 A HN 0.297 nan 8.150 nan 0.000 0.443 87 A N -0.279 122.605 122.820 0.106 0.000 1.898 87 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 87 A C 2.150 179.779 177.584 0.074 0.000 1.181 87 A CA 1.447 53.538 52.037 0.090 0.000 0.620 87 A CB -0.570 18.459 19.000 0.048 0.000 0.819 87 A HN 0.477 nan 8.150 nan 0.000 0.442 88 L N -0.581 120.671 121.223 0.050 0.000 2.093 88 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 88 L C 2.474 179.343 176.870 -0.001 0.000 1.085 88 L CA 0.853 55.704 54.840 0.019 0.000 0.755 88 L CB -0.592 41.472 42.059 0.007 0.000 0.904 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 V N -0.211 119.702 119.914 -0.002 0.000 2.343 89 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 89 V C 2.137 178.158 176.094 -0.122 0.000 1.051 89 V CA 1.845 64.062 62.300 -0.139 0.000 1.036 89 V CB -0.487 31.214 31.823 -0.203 0.000 0.654 89 V HN 0.430 nan 8.190 nan 0.000 0.451 90 D N -0.607 119.838 120.400 0.075 0.000 2.117 90 D HA -0.198 4.441 4.640 -0.002 0.000 0.197 90 D C 2.062 178.409 176.300 0.077 0.000 0.987 90 D CA 1.534 55.619 54.000 0.142 0.000 0.829 90 D CB -0.241 40.687 40.800 0.212 0.000 0.961 90 D HN 0.391 nan 8.370 nan 0.000 0.460 91 M N 0.413 120.042 119.600 0.049 0.000 2.108 91 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 91 M C 1.921 178.239 176.300 0.030 0.000 1.066 91 M CA 1.205 56.523 55.300 0.030 0.000 1.107 91 M CB 0.124 32.730 32.600 0.009 0.000 1.356 91 M HN -0.149 nan 8.290 nan 0.000 0.406 92 V N 0.723 120.647 119.914 0.017 0.000 2.307 92 V HA -0.271 3.848 4.120 -0.002 0.000 0.245 92 V C 1.999 178.147 176.094 0.089 0.000 1.045 92 V CA 2.260 64.597 62.300 0.062 0.000 1.024 92 V CB -1.110 30.711 31.823 -0.002 0.000 0.651 92 V HN 0.567 nan 8.190 nan 0.000 0.449 93 N N 0.310 119.017 118.700 0.012 0.000 2.149 93 N HA -0.187 4.552 4.740 -0.002 0.000 0.188 93 N C 1.449 177.021 175.510 0.104 0.000 1.019 93 N CA 1.581 54.665 53.050 0.056 0.000 0.857 93 N CB -0.189 38.378 38.487 0.133 0.000 0.997 93 N HN 0.437 nan 8.380 nan 0.000 0.426 94 D N -1.001 119.459 120.400 0.101 0.000 2.144 94 D HA -0.044 4.595 4.640 -0.002 0.000 0.199 94 D C 1.858 178.222 176.300 0.106 0.000 0.984 94 D CA 1.232 55.288 54.000 0.092 0.000 0.834 94 D CB -0.801 40.042 40.800 0.073 0.000 0.955 94 D HN 0.427 nan 8.370 nan 0.000 0.465 95 G N 0.498 109.377 108.800 0.132 0.000 2.418 95 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 95 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 95 G C 1.841 176.944 174.900 0.339 0.000 1.158 95 G CA 0.673 45.885 45.100 0.187 0.000 0.771 95 G HN 0.231 nan 8.290 nan 0.000 0.545 96 V N 0.932 121.014 119.914 0.279 0.000 2.295 96 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 96 V C 2.682 178.834 176.094 0.098 0.000 1.049 96 V CA 2.328 64.681 62.300 0.089 0.000 1.024 96 V CB -0.298 31.495 31.823 -0.049 0.000 0.648 96 V HN 0.499 nan 8.190 nan 0.000 0.447 97 E N 0.718 120.980 120.200 0.103 0.000 2.085 97 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 97 E C 1.762 178.431 176.600 0.116 0.000 0.994 97 E CA 1.849 58.307 56.400 0.096 0.000 0.801 97 E CB -0.410 29.339 29.700 0.082 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.272 120.200 120.400 0.120 0.000 2.104 98 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 98 D C 1.851 178.244 176.300 0.155 0.000 0.994 98 D CA 1.096 55.167 54.000 0.119 0.000 0.830 98 D CB -0.386 40.471 40.800 0.095 0.000 0.959 98 D HN 0.229 nan 8.370 nan 0.000 0.452 99 L N 0.791 122.122 121.223 0.180 0.000 2.141 99 L HA -0.024 4.315 4.340 -0.002 0.000 0.209 99 L C 2.184 179.235 176.870 0.300 0.000 1.094 99 L CA 1.419 56.393 54.840 0.223 0.000 0.763 99 L CB -0.402 41.772 42.059 0.191 0.000 0.908 99 L HN -0.123 nan 8.230 nan 0.000 0.437 100 R N -1.468 119.169 120.500 0.229 0.000 2.096 100 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 100 R C 2.311 178.786 176.300 0.293 0.000 1.127 100 R CA 1.835 58.082 56.100 0.245 0.000 0.968 100 R CB -0.568 29.818 30.300 0.144 0.000 0.861 100 R HN 0.495 nan 8.270 nan 0.000 0.440 101 C N 0.665 120.100 119.300 0.224 0.000 2.429 101 C HA -0.021 4.438 4.460 -0.002 0.000 0.277 101 C C 2.364 177.489 174.990 0.225 0.000 1.262 101 C CA 0.798 59.933 59.018 0.195 0.000 1.733 101 C CB -0.550 27.273 27.740 0.139 0.000 2.010 101 C HN 0.511 nan 8.230 nan 0.000 0.483 102 K N -0.497 120.070 120.400 0.277 0.000 2.097 102 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 102 K C 1.928 178.745 176.600 0.362 0.000 1.050 102 K CA 1.494 57.983 56.287 0.336 0.000 0.938 102 K CB -0.375 32.364 32.500 0.397 0.000 0.718 102 K HN 0.655 nan 8.250 nan 0.000 0.442 103 Y N 1.754 122.217 120.300 0.271 0.000 2.145 103 Y HA -0.201 4.349 4.550 -0.001 0.000 0.286 103 Y C 1.876 177.770 175.900 -0.011 0.000 1.145 103 Y CA 1.381 59.507 58.100 0.043 0.000 1.148 103 Y CB -0.165 38.367 38.460 0.120 0.000 0.981 103 Y HN -0.084 nan 8.280 nan 0.000 0.507 104 I N -0.699 120.003 120.570 0.220 0.000 2.208 104 I HA -0.346 3.823 4.170 -0.002 0.000 0.245 104 I C 2.808 179.012 176.117 0.145 0.000 1.097 104 I CA 1.701 63.129 61.300 0.213 0.000 1.363 104 I CB -0.635 37.543 38.000 0.297 0.000 1.051 104 I HN 0.268 nan 8.210 nan 0.000 0.413 105 S N 0.836 116.599 115.700 0.104 0.000 2.359 105 S HA -0.209 4.260 4.470 -0.002 0.000 0.224 105 S C 1.997 176.597 174.600 0.001 0.000 1.035 105 S CA 1.549 59.796 58.200 0.079 0.000 1.018 105 S CB -0.346 62.909 63.200 0.092 0.000 0.876 105 S HN 0.334 nan 8.310 nan 0.000 0.448 106 L N 1.915 123.064 121.223 -0.123 0.000 1.970 106 L HA -0.050 4.289 4.340 -0.002 0.000 0.212 106 L C 2.109 178.869 176.870 -0.183 0.000 1.071 106 L CA 1.839 56.540 54.840 -0.233 0.000 0.751 106 L CB -0.731 40.976 42.059 -0.586 0.000 0.889 106 L HN 0.296 nan 8.230 nan 0.000 0.432 107 I N -0.832 119.529 120.570 -0.348 0.000 2.151 107 I HA -0.337 3.831 4.170 -0.002 0.000 0.243 107 I C 2.412 178.282 176.117 -0.413 0.000 1.080 107 I CA 1.922 62.964 61.300 -0.430 0.000 1.339 107 I CB -1.388 36.132 38.000 -0.800 0.000 1.039 107 I HN 0.353 nan 8.210 nan 0.000 0.409 108 Y N 0.224 120.453 120.300 -0.118 0.000 2.497 108 Y HA -0.025 4.524 4.550 -0.002 0.000 0.265 108 Y C 2.355 178.226 175.900 -0.048 0.000 1.111 108 Y CA 1.054 59.104 58.100 -0.083 0.000 1.288 108 Y CB -0.124 38.294 38.460 -0.071 0.000 1.082 108 Y HN 0.284 nan 8.280 nan 0.000 0.536 109 T N -4.670 109.942 114.554 0.097 0.000 2.986 109 T HA 0.216 4.565 4.350 -0.002 0.000 0.264 109 T C 0.467 175.191 174.700 0.039 0.000 0.964 109 T CA 0.187 62.326 62.100 0.065 0.000 0.895 109 T CB -0.024 68.881 68.868 0.063 0.000 1.163 109 T HN 0.066 nan 8.240 nan 0.000 0.517 110 N N 0.023 118.739 118.700 0.027 0.000 2.550 110 N HA 0.220 4.958 4.740 -0.002 0.000 0.277 110 N C -0.258 175.249 175.510 -0.004 0.000 1.595 110 N CA -0.503 52.556 53.050 0.015 0.000 0.888 110 N CB -0.175 38.317 38.487 0.008 0.000 1.424 110 N HN 0.237 nan 8.380 nan 0.000 0.501 111 Y N 1.047 121.280 120.300 -0.111 0.000 2.089 111 Y HA -0.123 4.426 4.550 -0.002 0.000 0.282 111 Y C 1.665 177.511 175.900 -0.090 0.000 1.139 111 Y CA 2.091 60.107 58.100 -0.141 0.000 1.123 111 Y CB 0.315 38.670 38.460 -0.176 0.000 0.980 111 Y HN 0.194 nan 8.280 nan 0.000 0.493 112 E N 0.200 120.450 120.200 0.084 0.000 2.038 112 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 112 E C 2.270 178.840 176.600 -0.050 0.000 1.000 112 E CA 1.679 58.092 56.400 0.021 0.000 0.803 112 E CB -0.679 29.058 29.700 0.061 0.000 0.750 112 E HN 0.529 nan 8.360 nan 0.000 0.448 113 A N -0.077 122.725 122.820 -0.030 0.000 2.021 113 A HA 0.135 4.454 4.320 -0.002 0.000 0.216 113 A C 2.214 179.773 177.584 -0.041 0.000 1.163 113 A CA 1.308 53.329 52.037 -0.027 0.000 0.676 113 A CB -0.428 18.568 19.000 -0.007 0.000 0.818 113 A HN 0.310 nan 8.150 nan 0.000 0.453 114 G N -0.816 107.945 108.800 -0.064 0.000 2.986 114 G HA2 0.033 3.992 3.960 -0.002 0.000 0.213 114 G HA3 0.033 3.992 3.960 -0.002 0.000 0.213 114 G C 1.349 176.205 174.900 -0.074 0.000 1.156 114 G CA 0.656 45.728 45.100 -0.046 0.000 0.763 114 G HN 0.509 nan 8.290 nan 0.000 0.547 115 K N 0.851 121.123 120.400 -0.213 0.000 2.032 115 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 115 K C 1.834 178.398 176.600 -0.059 0.000 1.048 115 K CA 1.825 57.959 56.287 -0.256 0.000 0.927 115 K CB -0.067 32.109 32.500 -0.540 0.000 0.712 115 K HN 0.065 nan 8.250 nan 0.000 0.441 116 D N 0.992 121.359 120.400 -0.054 0.000 2.104 116 D HA -0.169 4.469 4.640 -0.002 0.000 0.194 116 D C 1.632 177.952 176.300 0.033 0.000 0.994 116 D CA 1.326 55.323 54.000 -0.004 0.000 0.830 116 D CB -0.425 40.368 40.800 -0.012 0.000 0.959 116 D HN 0.294 nan 8.370 nan 0.000 0.452 117 D N -0.678 119.745 120.400 0.038 0.000 2.117 117 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 117 D C 1.945 178.292 176.300 0.078 0.000 0.987 117 D CA 0.577 54.606 54.000 0.048 0.000 0.829 117 D CB -0.484 40.342 40.800 0.044 0.000 0.961 117 D HN 0.291 nan 8.370 nan 0.000 0.460 118 Y N 1.438 121.733 120.300 -0.009 0.000 2.145 118 Y HA -0.238 4.311 4.550 -0.002 0.000 0.286 118 Y C 2.258 178.187 175.900 0.048 0.000 1.145 118 Y CA 1.261 59.374 58.100 0.021 0.000 1.148 118 Y CB -0.268 38.193 38.460 0.002 0.000 0.981 118 Y HN -0.207 nan 8.280 nan 0.000 0.507 119 V N 0.714 120.760 119.914 0.220 0.000 2.407 119 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 119 V C 2.351 178.483 176.094 0.062 0.000 1.055 119 V CA 2.280 64.673 62.300 0.155 0.000 1.049 119 V CB -0.653 31.250 31.823 0.133 0.000 0.662 119 V HN 0.342 nan 8.190 nan 0.000 0.455 120 K N 0.287 120.710 120.400 0.039 0.000 2.148 120 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 120 K C 1.980 178.577 176.600 -0.006 0.000 1.050 120 K CA 1.414 57.713 56.287 0.020 0.000 0.942 120 K CB -0.200 32.309 32.500 0.016 0.000 0.724 120 K HN 0.458 nan 8.250 nan 0.000 0.446 121 A N 0.895 123.685 122.820 -0.049 0.000 2.178 121 A HA 0.042 4.361 4.320 -0.002 0.000 0.211 121 A C 1.874 179.383 177.584 -0.125 0.000 1.157 121 A CA 0.124 52.108 52.037 -0.089 0.000 0.780 121 A CB -0.283 18.642 19.000 -0.125 0.000 0.828 121 A HN 0.324 nan 8.150 nan 0.000 0.476 122 L N 0.016 121.160 121.223 -0.133 0.000 2.013 122 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 122 L C -0.539 176.320 176.870 -0.019 0.000 1.073 122 L CA 2.172 56.948 54.840 -0.107 0.000 0.753 122 L CB -1.161 40.908 42.059 0.017 0.000 0.890 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 P HA -0.159 nan 4.420 nan 0.000 0.216 123 P C 1.414 178.812 177.300 0.162 0.000 1.153 123 P CA 1.791 65.044 63.100 0.255 0.000 0.858 123 P CB -0.243 31.590 31.700 0.221 0.000 0.789 124 G N -0.638 108.192 108.800 0.050 0.000 2.422 124 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 124 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 124 G C 1.528 176.391 174.900 -0.062 0.000 1.140 124 G CA 0.503 45.605 45.100 0.002 0.000 0.775 124 G HN 0.229 nan 8.290 nan 0.000 0.545 125 Q N -0.214 119.531 119.800 -0.091 0.000 2.245 125 Q HA 0.195 4.534 4.340 -0.002 0.000 0.201 125 Q C 2.600 178.527 176.000 -0.121 0.000 0.955 125 Q CA 0.461 56.196 55.803 -0.112 0.000 0.870 125 Q CB -0.027 28.635 28.738 -0.126 0.000 0.945 125 Q HN 0.493 nan 8.270 nan 0.000 0.461 126 L N 0.155 121.254 121.223 -0.207 0.000 2.249 126 L HA 0.003 4.342 4.340 -0.002 0.000 0.207 126 L C 2.433 179.009 176.870 -0.490 0.000 1.090 126 L CA 0.394 55.031 54.840 -0.339 0.000 0.802 126 L CB -0.256 41.381 42.059 -0.704 0.000 0.947 126 L HN 0.119 nan 8.230 nan 0.000 0.453 127 K N 0.969 121.131 120.400 -0.397 0.000 2.089 127 K HA -0.219 4.100 4.320 -0.002 0.000 0.210 127 K C -0.556 175.925 176.600 -0.198 0.000 1.048 127 K CA 1.845 58.045 56.287 -0.144 0.000 0.926 127 K CB -0.789 31.759 32.500 0.081 0.000 0.714 127 K HN 0.144 nan 8.250 nan 0.000 0.448 128 P HA -0.154 nan 4.420 nan 0.000 0.216 128 P C 0.704 177.702 177.300 -0.503 0.000 1.150 128 P CA 1.353 64.176 63.100 -0.460 0.000 0.843 128 P CB -0.035 31.256 31.700 -0.682 0.000 0.787 129 F N -0.686 119.142 119.950 -0.203 0.000 2.259 129 F HA -0.053 4.472 4.527 -0.003 0.000 0.298 129 F C 2.402 178.071 175.800 -0.219 0.000 1.088 129 F CA 0.937 58.802 58.000 -0.225 0.000 1.358 129 F CB -1.110 37.731 39.000 -0.264 0.000 1.040 129 F HN -0.065 nan 8.300 nan 0.000 0.505 130 E N 0.351 120.516 120.200 -0.058 0.000 2.072 130 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 130 E C 2.071 178.660 176.600 -0.019 0.000 0.985 130 E CA 1.949 58.347 56.400 -0.003 0.000 0.801 130 E CB -0.471 29.321 29.700 0.153 0.000 0.750 130 E HN 0.208 nan 8.360 nan 0.000 0.452 131 T N 0.876 115.401 114.554 -0.049 0.000 2.746 131 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 131 T C 1.833 176.492 174.700 -0.070 0.000 1.039 131 T CA 1.329 63.395 62.100 -0.057 0.000 1.142 131 T CB -0.301 68.517 68.868 -0.084 0.000 0.866 131 T HN 0.115 nan 8.240 nan 0.000 0.444 132 L N 0.314 121.480 121.223 -0.095 0.000 2.042 132 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 132 L C 2.507 179.334 176.870 -0.073 0.000 1.076 132 L CA 1.201 55.993 54.840 -0.080 0.000 0.749 132 L CB -0.555 41.462 42.059 -0.069 0.000 0.893 132 L HN 0.256 nan 8.230 nan 0.000 0.432 133 L N -0.672 120.495 121.223 -0.093 0.000 2.017 133 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 133 L C 2.893 179.729 176.870 -0.056 0.000 1.073 133 L CA 1.657 56.435 54.840 -0.103 0.000 0.745 133 L CB -0.579 41.390 42.059 -0.149 0.000 0.894 133 L HN 0.417 nan 8.230 nan 0.000 0.432 134 S N -0.825 114.851 115.700 -0.039 0.000 2.399 134 S HA -0.258 4.211 4.470 -0.002 0.000 0.231 134 S C 1.801 176.386 174.600 -0.024 0.000 1.022 134 S CA 1.072 59.258 58.200 -0.023 0.000 0.983 134 S CB -0.426 62.767 63.200 -0.012 0.000 0.803 134 S HN 0.493 nan 8.310 nan 0.000 0.480 135 Q N 0.999 120.781 119.800 -0.030 0.000 2.297 135 Q HA 0.121 4.460 4.340 -0.002 0.000 0.204 135 Q C 0.625 176.613 176.000 -0.020 0.000 0.962 135 Q CA 0.633 56.420 55.803 -0.025 0.000 0.879 135 Q CB -0.271 28.448 28.738 -0.032 0.000 0.947 135 Q HN 0.525 nan 8.270 nan 0.000 0.462 136 N N 1.485 120.172 118.700 -0.022 0.000 3.331 136 N HA -0.006 4.733 4.740 -0.002 0.000 0.303 136 N C -1.077 174.428 175.510 -0.008 0.000 1.326 136 N CA 0.128 53.171 53.050 -0.011 0.000 1.207 136 N CB -0.295 38.186 38.487 -0.009 0.000 1.477 136 N HN 0.076 nan 8.380 nan 0.000 0.541 137 Q N -0.155 119.640 119.800 -0.008 0.000 2.452 137 Q HA -0.224 4.115 4.340 -0.002 0.000 0.318 137 Q C 0.797 176.790 176.000 -0.011 0.000 1.386 137 Q CA 0.675 56.474 55.803 -0.007 0.000 0.872 137 Q CB -1.838 26.900 28.738 -0.001 0.000 1.151 137 Q HN 0.729 nan 8.270 nan 0.000 0.417 138 G N -1.701 107.090 108.800 -0.014 0.000 2.195 138 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 138 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 138 G C 0.669 175.556 174.900 -0.020 0.000 0.984 138 G CA 0.384 45.475 45.100 -0.015 0.000 0.633 138 G HN 1.723 nan 8.290 nan 0.000 0.525 139 G N -0.165 108.618 108.800 -0.027 0.000 2.273 139 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.280 139 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.280 139 G C 0.827 175.708 174.900 -0.032 0.000 1.047 139 G CA 1.522 46.600 45.100 -0.037 0.000 0.869 139 G HN 0.967 nan 8.290 nan 0.000 0.502 140 K N -0.759 119.614 120.400 -0.044 0.000 2.361 140 K HA 0.084 4.403 4.320 -0.002 0.000 0.196 140 K C 2.342 178.857 176.600 -0.142 0.000 1.039 140 K CA 1.418 57.665 56.287 -0.066 0.000 1.001 140 K CB 0.164 32.632 32.500 -0.054 0.000 0.795 140 K HN 0.637 nan 8.250 nan 0.000 0.495 141 T N -1.772 112.669 114.554 -0.188 0.000 3.330 141 T HA 0.241 4.590 4.350 -0.002 0.000 0.185 141 T C 0.320 174.633 174.700 -0.645 0.000 0.874 141 T CA -0.356 61.446 62.100 -0.497 0.000 1.268 141 T CB -0.131 68.502 68.868 -0.392 0.000 1.866 141 T HN -0.127 nan 8.240 nan 0.000 0.395 142 F N -0.493 119.500 119.950 0.071 0.000 2.631 142 F HA 0.670 5.199 4.527 0.004 0.000 0.350 142 F C 1.226 177.058 175.800 0.053 0.000 1.080 142 F CA -1.521 56.546 58.000 0.113 0.000 1.026 142 F CB 0.704 39.714 39.000 0.017 0.000 1.347 142 F HN 0.100 nan 8.300 nan 0.000 0.501 143 I N 0.454 121.165 120.570 0.236 0.000 2.394 143 I HA 0.011 4.180 4.170 -0.002 0.000 0.251 143 I C 0.013 176.136 176.117 0.010 0.000 1.136 143 I CA 1.272 62.571 61.300 -0.000 0.000 1.425 143 I CB 0.014 37.976 38.000 -0.064 0.000 1.079 143 I HN 0.105 nan 8.210 nan 0.000 0.425 144 V N 0.796 120.737 119.914 0.045 0.000 2.569 144 V HA 0.703 4.822 4.120 -0.002 0.000 0.301 144 V C 0.361 176.488 176.094 0.055 0.000 1.044 144 V CA -0.325 61.987 62.300 0.019 0.000 0.874 144 V CB 0.603 32.410 31.823 -0.027 0.000 1.002 144 V HN 0.577 nan 8.190 nan 0.000 0.424 145 G N 5.057 113.891 108.800 0.057 0.000 2.601 145 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.252 145 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.252 145 G C -0.007 174.980 174.900 0.145 0.000 1.294 145 G CA 0.482 45.625 45.100 0.071 0.000 0.912 145 G HN 1.186 nan 8.290 nan 0.000 0.574 146 D N -0.054 120.436 120.400 0.151 0.000 2.501 146 D HA 0.296 4.935 4.640 -0.002 0.000 0.226 146 D C 0.790 177.281 176.300 0.317 0.000 1.198 146 D CA 0.691 54.847 54.000 0.260 0.000 0.830 146 D CB -0.031 40.859 40.800 0.150 0.000 1.014 146 D HN 1.012 nan 8.370 nan 0.000 0.496 147 Q N -0.674 119.172 119.800 0.076 0.000 2.389 147 Q HA 0.430 4.769 4.340 -0.002 0.000 0.277 147 Q C -0.756 174.735 176.000 -0.847 0.000 1.082 147 Q CA -1.133 54.463 55.803 -0.345 0.000 0.810 147 Q CB 1.976 30.617 28.738 -0.162 0.000 1.374 147 Q HN 0.120 nan 8.270 nan 0.000 0.422 148 I N 2.240 121.966 120.570 -1.407 0.000 2.754 148 I HA 0.145 4.313 4.170 -0.002 0.000 0.285 148 I C -0.346 175.502 176.117 -0.447 0.000 1.166 148 I CA 0.487 61.124 61.300 -1.104 0.000 1.417 148 I CB 0.788 38.242 38.000 -0.909 0.000 1.382 148 I HN 0.949 nan 8.210 nan 0.000 0.588 149 S N 4.885 120.385 115.700 -0.334 0.000 2.661 149 S HA 0.344 4.813 4.470 -0.002 0.000 0.285 149 S C 0.497 175.005 174.600 -0.154 0.000 1.138 149 S CA -0.691 57.375 58.200 -0.222 0.000 0.855 149 S CB 1.131 64.137 63.200 -0.324 0.000 1.136 149 S HN 0.646 nan 8.310 nan 0.000 0.484 150 F N 0.215 120.122 119.950 -0.072 0.000 2.250 150 F HA 0.191 4.717 4.527 -0.001 0.000 0.301 150 F C 2.184 177.975 175.800 -0.014 0.000 1.077 150 F CA 0.784 58.785 58.000 0.001 0.000 1.348 150 F CB -1.082 37.810 39.000 -0.181 0.000 1.040 150 F HN 0.652 nan 8.300 nan 0.000 0.509 151 A N 0.725 123.088 122.820 -0.762 0.000 1.972 151 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 151 A C 2.033 179.504 177.584 -0.189 0.000 1.169 151 A CA 1.780 53.535 52.037 -0.471 0.000 0.635 151 A CB -0.942 17.721 19.000 -0.561 0.000 0.810 151 A HN 0.494 nan 8.150 nan 0.000 0.446 152 D N -1.129 119.152 120.400 -0.198 0.000 2.117 152 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 152 D C 1.645 177.842 176.300 -0.171 0.000 0.987 152 D CA 1.487 55.407 54.000 -0.132 0.000 0.829 152 D CB -0.267 40.378 40.800 -0.259 0.000 0.961 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 Y N 1.080 121.357 120.300 -0.039 0.000 2.242 153 Y HA -0.129 4.421 4.550 -0.001 0.000 0.291 153 Y C 2.292 178.171 175.900 -0.034 0.000 1.137 153 Y CA 0.733 58.807 58.100 -0.044 0.000 1.181 153 Y CB -0.552 37.867 38.460 -0.068 0.000 0.989 153 Y HN -0.061 nan 8.280 nan 0.000 0.527 154 N N 0.445 119.212 118.700 0.112 0.000 2.142 154 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 154 N C 1.810 177.303 175.510 -0.028 0.000 1.023 154 N CA 0.918 53.994 53.050 0.044 0.000 0.852 154 N CB -0.449 38.068 38.487 0.050 0.000 0.998 154 N HN 0.299 nan 8.380 nan 0.000 0.424 155 L N 0.469 121.651 121.223 -0.068 0.000 2.017 155 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 155 L C 2.114 178.947 176.870 -0.062 0.000 1.073 155 L CA 1.271 56.013 54.840 -0.163 0.000 0.745 155 L CB -1.111 40.842 42.059 -0.176 0.000 0.894 155 L HN 0.231 nan 8.230 nan 0.000 0.432 156 L N -0.010 121.229 121.223 0.028 0.000 2.013 156 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 156 L C 2.195 179.077 176.870 0.021 0.000 1.073 156 L CA 2.450 57.301 54.840 0.019 0.000 0.753 156 L CB -1.105 40.924 42.059 -0.049 0.000 0.890 156 L HN 0.538 nan 8.230 nan 0.000 0.432 157 D N -1.157 119.264 120.400 0.035 0.000 2.123 157 D HA -0.247 4.392 4.640 -0.002 0.000 0.196 157 D C 2.167 178.466 176.300 -0.002 0.000 0.992 157 D CA 1.487 55.515 54.000 0.048 0.000 0.833 157 D CB -0.190 40.648 40.800 0.063 0.000 0.954 157 D HN 0.319 nan 8.370 nan 0.000 0.455 158 L N 0.084 121.281 121.223 -0.043 0.000 2.042 158 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 158 L C 2.149 179.040 176.870 0.034 0.000 1.076 158 L CA 1.514 56.324 54.840 -0.051 0.000 0.749 158 L CB -0.425 41.537 42.059 -0.162 0.000 0.893 158 L HN 0.202 nan 8.230 nan 0.000 0.432 159 L N -1.599 119.606 121.223 -0.030 0.000 2.056 159 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 159 L C 2.492 179.407 176.870 0.075 0.000 1.078 159 L CA 1.154 55.999 54.840 0.009 0.000 0.749 159 L CB -0.620 41.442 42.059 0.004 0.000 0.901 159 L HN 0.278 nan 8.230 nan 0.000 0.433 160 L N 0.314 121.572 121.223 0.058 0.000 1.989 160 L HA -0.245 4.094 4.340 -0.002 0.000 0.211 160 L C 2.610 179.520 176.870 0.066 0.000 1.071 160 L CA 1.717 56.600 54.840 0.071 0.000 0.749 160 L CB -0.616 41.495 42.059 0.086 0.000 0.890 160 L HN 0.351 nan 8.230 nan 0.000 0.431 161 I N -3.284 117.293 120.570 0.013 0.000 2.493 161 I HA -0.254 3.915 4.170 -0.002 0.000 0.254 161 I C 2.170 178.253 176.117 -0.056 0.000 1.160 161 I CA 1.522 62.782 61.300 -0.067 0.000 1.445 161 I CB -0.681 37.149 38.000 -0.284 0.000 1.086 161 I HN 0.220 nan 8.210 nan 0.000 0.433 162 H N 1.049 120.112 119.070 -0.012 0.000 2.428 162 H HA 0.027 4.581 4.556 -0.002 0.000 0.296 162 H C 2.157 177.552 175.328 0.112 0.000 1.062 162 H CA 1.204 57.308 56.048 0.093 0.000 1.350 162 H CB 0.098 29.907 29.762 0.079 0.000 1.403 162 H HN 0.312 nan 8.280 nan 0.000 0.533 163 E N 0.238 120.548 120.200 0.182 0.000 2.150 163 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 163 E C 2.254 178.924 176.600 0.117 0.000 0.985 163 E CA 0.568 57.052 56.400 0.140 0.000 0.814 163 E CB 0.025 29.791 29.700 0.109 0.000 0.752 163 E HN 0.285 nan 8.360 nan 0.000 0.466 164 V N 1.173 121.150 119.914 0.104 0.000 2.379 164 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 164 V C 2.437 178.593 176.094 0.104 0.000 1.044 164 V CA 1.133 63.487 62.300 0.089 0.000 1.036 164 V CB -0.407 31.461 31.823 0.075 0.000 0.664 164 V HN 0.174 nan 8.190 nan 0.000 0.453 165 L N 0.537 121.836 121.223 0.127 0.000 2.056 165 L HA 0.159 4.498 4.340 -0.002 0.000 0.207 165 L C 1.250 178.202 176.870 0.137 0.000 1.078 165 L CA 2.096 57.020 54.840 0.141 0.000 0.749 165 L CB -0.347 41.807 42.059 0.157 0.000 0.901 165 L HN 0.241 nan 8.230 nan 0.000 0.433 166 A N -0.468 122.448 122.820 0.159 0.000 2.815 166 A HA 0.597 4.916 4.320 -0.002 0.000 0.318 166 A C -2.547 175.114 177.584 0.129 0.000 1.186 166 A CA -1.204 50.920 52.037 0.145 0.000 0.754 166 A CB -0.128 18.982 19.000 0.184 0.000 1.151 166 A HN 0.069 nan 8.150 nan 0.000 0.452 167 P HA 0.208 nan 4.420 nan 0.000 0.260 167 P C 1.196 178.547 177.300 0.085 0.000 1.172 167 P CA 2.374 65.526 63.100 0.086 0.000 0.760 167 P CB 0.652 32.393 31.700 0.068 0.000 0.773 168 G N 2.724 111.577 108.800 0.088 0.000 2.159 168 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.256 168 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.256 168 G C 1.100 176.065 174.900 0.109 0.000 0.977 168 G CA 0.154 45.305 45.100 0.084 0.000 0.652 168 G HN 0.693 nan 8.290 nan 0.000 0.531 169 C N -1.341 118.043 119.300 0.141 0.000 2.422 169 C HA 0.382 4.841 4.460 -0.002 0.000 0.286 169 C C 2.249 177.400 174.990 0.268 0.000 1.412 169 C CA 1.058 60.189 59.018 0.189 0.000 1.786 169 C CB -0.872 26.988 27.740 0.200 0.000 1.835 169 C HN 0.292 nan 8.230 nan 0.000 0.533 170 L N 1.200 122.557 121.223 0.223 0.000 2.592 170 L HA 0.179 4.518 4.340 -0.002 0.000 0.227 170 L C 1.814 178.808 176.870 0.205 0.000 1.127 170 L CA 1.132 56.141 54.840 0.281 0.000 0.884 170 L CB -0.792 41.377 42.059 0.183 0.000 1.065 170 L HN 0.223 nan 8.230 nan 0.000 0.457 171 D N 0.416 120.884 120.400 0.113 0.000 2.149 171 D HA -0.140 4.499 4.640 -0.002 0.000 0.198 171 D C 2.022 178.293 176.300 -0.048 0.000 0.990 171 D CA 1.487 55.508 54.000 0.034 0.000 0.839 171 D CB 0.139 40.949 40.800 0.016 0.000 0.948 171 D HN 0.303 nan 8.370 nan 0.000 0.460 172 A N -0.601 122.119 122.820 -0.165 0.000 2.238 172 A HA 0.080 4.399 4.320 -0.002 0.000 0.208 172 A C 0.049 177.204 177.584 -0.716 0.000 1.177 172 A CA 0.009 51.775 52.037 -0.452 0.000 0.804 172 A CB -0.338 18.292 19.000 -0.616 0.000 0.823 172 A HN 0.063 nan 8.150 nan 0.000 0.482 173 F N -0.966 118.990 119.950 0.010 0.000 2.550 173 F HA 0.349 4.874 4.527 -0.003 0.000 0.348 173 F C -2.046 173.761 175.800 0.011 0.000 1.219 173 F CA -2.292 55.713 58.000 0.008 0.000 1.203 173 F CB 1.310 40.317 39.000 0.013 0.000 1.436 173 F HN -0.017 nan 8.300 nan 0.000 0.541 174 P HA -0.224 nan 4.420 nan 0.000 0.215 174 P C 1.889 179.238 177.300 0.082 0.000 1.163 174 P CA 1.302 64.442 63.100 0.067 0.000 0.894 174 P CB 0.384 32.101 31.700 0.028 0.000 0.791 175 L N -1.525 119.748 121.223 0.083 0.000 2.017 175 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 175 L C 2.487 179.406 176.870 0.082 0.000 1.073 175 L CA 1.720 56.596 54.840 0.061 0.000 0.745 175 L CB -1.789 40.286 42.059 0.027 0.000 0.894 175 L HN -0.033 nan 8.230 nan 0.000 0.432 176 L N -1.704 119.574 121.223 0.092 0.000 2.083 176 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 176 L C 2.708 179.678 176.870 0.166 0.000 1.083 176 L CA 1.330 56.225 54.840 0.092 0.000 0.752 176 L CB -0.576 41.510 42.059 0.044 0.000 0.899 176 L HN 0.290 nan 8.230 nan 0.000 0.433 177 S N -0.289 115.498 115.700 0.145 0.000 2.348 177 S HA -0.188 4.281 4.470 -0.002 0.000 0.221 177 S C 2.130 176.787 174.600 0.095 0.000 1.033 177 S CA 1.342 59.611 58.200 0.116 0.000 1.010 177 S CB -0.102 63.158 63.200 0.101 0.000 0.891 177 S HN 0.443 nan 8.310 nan 0.000 0.442 178 A N -0.040 122.833 122.820 0.089 0.000 1.933 178 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 178 A C 2.007 179.634 177.584 0.072 0.000 1.175 178 A CA 1.660 53.733 52.037 0.060 0.000 0.628 178 A CB -1.134 17.893 19.000 0.044 0.000 0.814 178 A HN 0.782 nan 8.150 nan 0.000 0.444 179 Y N 0.612 120.891 120.300 -0.036 0.000 2.145 179 Y HA -0.198 4.350 4.550 -0.004 0.000 0.286 179 Y C 2.273 178.141 175.900 -0.052 0.000 1.145 179 Y CA 2.052 60.115 58.100 -0.062 0.000 1.148 179 Y CB -0.403 38.024 38.460 -0.055 0.000 0.981 179 Y HN 0.057 nan 8.280 nan 0.000 0.507 180 V N 0.354 120.293 119.914 0.041 0.000 2.343 180 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 180 V C 2.605 178.648 176.094 -0.085 0.000 1.051 180 V CA 1.977 64.243 62.300 -0.057 0.000 1.036 180 V CB -1.552 30.297 31.823 0.043 0.000 0.654 180 V HN 0.661 nan 8.190 nan 0.000 0.451 181 G N -0.538 108.239 108.800 -0.038 0.000 2.421 181 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 181 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 181 G C 1.755 176.612 174.900 -0.072 0.000 1.171 181 G CA 0.644 45.721 45.100 -0.038 0.000 0.775 181 G HN 0.394 nan 8.290 nan 0.000 0.543 182 R N -0.634 119.805 120.500 -0.103 0.000 2.070 182 R HA -0.015 4.324 4.340 -0.002 0.000 0.233 182 R C 2.603 178.809 176.300 -0.157 0.000 1.137 182 R CA 1.118 57.141 56.100 -0.129 0.000 0.945 182 R CB -0.608 29.595 30.300 -0.162 0.000 0.845 182 R HN 0.264 nan 8.270 nan 0.000 0.430 183 L N 0.557 121.625 121.223 -0.258 0.000 2.046 183 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 183 L C 2.304 179.102 176.870 -0.120 0.000 1.077 183 L CA 1.629 56.331 54.840 -0.231 0.000 0.747 183 L CB -0.603 41.208 42.059 -0.413 0.000 0.896 183 L HN 0.059 nan 8.230 nan 0.000 0.432 184 S N -0.685 114.949 115.700 -0.111 0.000 2.442 184 S HA -0.091 4.378 4.470 -0.002 0.000 0.236 184 S C 1.997 176.577 174.600 -0.033 0.000 1.007 184 S CA 0.902 59.068 58.200 -0.057 0.000 0.965 184 S CB -0.307 62.863 63.200 -0.050 0.000 0.773 184 S HN 0.486 nan 8.310 nan 0.000 0.504 185 A N 1.194 123.991 122.820 -0.038 0.000 2.169 185 A HA 0.154 4.473 4.320 -0.002 0.000 0.212 185 A C 0.922 178.504 177.584 -0.004 0.000 1.153 185 A CA -0.099 51.926 52.037 -0.020 0.000 0.756 185 A CB -0.095 18.890 19.000 -0.026 0.000 0.813 185 A HN 0.348 nan 8.150 nan 0.000 0.471 186 R N 0.630 121.131 120.500 0.001 0.000 2.473 186 R HA 0.097 4.436 4.340 -0.002 0.000 0.315 186 R C -1.777 174.546 176.300 0.038 0.000 0.972 186 R CA -1.038 55.079 56.100 0.028 0.000 1.047 186 R CB -0.027 30.303 30.300 0.050 0.000 0.932 186 R HN 0.170 nan 8.270 nan 0.000 0.411 187 P HA -0.329 nan 4.420 nan 0.000 0.219 187 P C 0.544 177.877 177.300 0.055 0.000 1.159 187 P CA 1.703 64.827 63.100 0.040 0.000 0.944 187 P CB 0.188 31.910 31.700 0.037 0.000 0.792 188 K N -1.097 119.342 120.400 0.066 0.000 2.097 188 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 188 K C 2.215 178.884 176.600 0.115 0.000 1.049 188 K CA 1.041 57.379 56.287 0.085 0.000 0.933 188 K CB -0.762 31.784 32.500 0.076 0.000 0.717 188 K HN 0.144 nan 8.250 nan 0.000 0.442 189 L N 1.366 122.652 121.223 0.105 0.000 2.027 189 L HA -0.211 4.128 4.340 -0.002 0.000 0.206 189 L C 2.631 179.563 176.870 0.105 0.000 1.074 189 L CA 1.409 56.326 54.840 0.127 0.000 0.745 189 L CB -0.248 41.877 42.059 0.111 0.000 0.898 189 L HN 0.185 nan 8.230 nan 0.000 0.433 190 K N -0.094 120.339 120.400 0.054 0.000 2.044 190 K HA -0.249 4.070 4.320 -0.002 0.000 0.210 190 K C 1.976 178.587 176.600 0.019 0.000 1.049 190 K CA 1.645 57.942 56.287 0.017 0.000 0.927 190 K CB -0.155 32.352 32.500 0.012 0.000 0.713 190 K HN 0.373 nan 8.250 nan 0.000 0.443 191 A N 0.797 123.650 122.820 0.055 0.000 1.908 191 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 191 A C 2.025 179.655 177.584 0.076 0.000 1.181 191 A CA 1.631 53.704 52.037 0.060 0.000 0.627 191 A CB -0.867 18.180 19.000 0.078 0.000 0.818 191 A HN 0.555 nan 8.150 nan 0.000 0.445 192 F N 0.544 120.486 119.950 -0.013 0.000 2.113 192 F HA -0.086 4.439 4.527 -0.003 0.000 0.297 192 F C 1.863 177.593 175.800 -0.116 0.000 1.103 192 F CA 1.577 59.572 58.000 -0.009 0.000 1.248 192 F CB -0.317 38.706 39.000 0.039 0.000 0.999 192 F HN 0.128 nan 8.300 nan 0.000 0.475 193 L N -0.095 120.932 121.223 -0.327 0.000 2.191 193 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 193 L C 2.488 179.137 176.870 -0.369 0.000 1.103 193 L CA 1.109 55.550 54.840 -0.665 0.000 0.769 193 L CB -0.992 40.825 42.059 -0.404 0.000 0.908 193 L HN 0.291 nan 8.230 nan 0.000 0.438 194 A N -0.699 122.010 122.820 -0.185 0.000 2.195 194 A HA 0.058 4.377 4.320 -0.002 0.000 0.210 194 A C 1.338 178.883 177.584 -0.064 0.000 1.165 194 A CA 0.338 52.327 52.037 -0.078 0.000 0.806 194 A CB -0.180 18.796 19.000 -0.040 0.000 0.847 194 A HN 0.406 nan 8.150 nan 0.000 0.482 195 S N -0.143 115.486 115.700 -0.118 0.000 2.585 195 S HA 0.286 4.755 4.470 -0.002 0.000 0.273 195 S C -1.722 172.847 174.600 -0.052 0.000 1.339 195 S CA -0.715 57.438 58.200 -0.078 0.000 1.028 195 S CB 0.795 63.946 63.200 -0.082 0.000 0.906 195 S HN 0.052 nan 8.310 nan 0.000 0.528 196 P HA -0.116 nan 4.420 nan 0.000 0.216 196 P C 1.416 178.714 177.300 -0.004 0.000 1.150 196 P CA 1.226 64.322 63.100 -0.007 0.000 0.837 196 P CB 0.008 31.706 31.700 -0.004 0.000 0.786 197 E N -1.888 118.311 120.200 -0.001 0.000 2.187 197 E HA -0.260 4.089 4.350 -0.002 0.000 0.199 197 E C 1.658 178.286 176.600 0.046 0.000 1.004 197 E CA 1.167 57.591 56.400 0.040 0.000 0.813 197 E CB -0.286 29.463 29.700 0.081 0.000 0.736 197 E HN 0.293 nan 8.360 nan 0.000 0.468 198 Y N -0.758 119.414 120.300 -0.214 0.000 2.382 198 Y HA 0.005 4.554 4.550 -0.001 0.000 0.292 198 Y C 2.014 177.844 175.900 -0.117 0.000 1.151 198 Y CA 0.690 58.647 58.100 -0.239 0.000 1.198 198 Y CB -0.084 38.010 38.460 -0.611 0.000 1.195 198 Y HN -0.156 nan 8.280 nan 0.000 0.530 199 V N 1.644 121.602 119.914 0.072 0.000 2.392 199 V HA -0.339 3.780 4.120 -0.002 0.000 0.249 199 V C 1.761 177.827 176.094 -0.048 0.000 1.059 199 V CA 2.232 64.549 62.300 0.028 0.000 1.051 199 V CB -0.736 31.118 31.823 0.052 0.000 0.658 199 V HN 0.481 nan 8.190 nan 0.000 0.455 200 N N -0.212 118.465 118.700 -0.040 0.000 2.381 200 N HA -0.021 4.718 4.740 -0.002 0.000 0.182 200 N C 0.351 175.829 175.510 -0.053 0.000 1.025 200 N CA 0.528 53.557 53.050 -0.035 0.000 0.888 200 N CB -0.311 38.167 38.487 -0.015 0.000 0.965 200 N HN 0.286 nan 8.380 nan 0.000 0.438 201 L N 2.750 123.918 121.223 -0.091 0.000 2.331 201 L HA 0.287 4.626 4.340 -0.002 0.000 0.278 201 L C -1.822 174.981 176.870 -0.111 0.000 1.106 201 L CA -1.917 52.870 54.840 -0.088 0.000 0.824 201 L CB 0.438 42.445 42.059 -0.087 0.000 1.142 201 L HN -0.003 nan 8.230 nan 0.000 0.443 202 P HA 0.177 nan 4.420 nan 0.000 0.274 202 P C 1.107 178.371 177.300 -0.059 0.000 1.231 202 P CA -0.294 62.765 63.100 -0.068 0.000 0.790 202 P CB 1.183 32.848 31.700 -0.058 0.000 0.951 203 I N 0.054 120.593 120.570 -0.052 0.000 2.226 203 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 203 I C 1.135 177.284 176.117 0.053 0.000 1.100 203 I CA 1.525 62.820 61.300 -0.008 0.000 1.374 203 I CB -0.350 37.664 38.000 0.024 0.000 1.057 203 I HN 0.390 nan 8.210 nan 0.000 0.413 204 N N -0.208 118.497 118.700 0.009 0.000 2.453 204 N HA 0.228 4.967 4.740 -0.002 0.000 0.290 204 N C 0.696 176.209 175.510 0.005 0.000 1.250 204 N CA 0.012 53.079 53.050 0.029 0.000 0.815 204 N CB 1.367 39.746 38.487 -0.180 0.000 1.381 204 N HN -0.026 nan 8.380 nan 0.000 0.510 205 G N 0.445 109.322 108.800 0.130 0.000 2.448 205 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 205 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 205 G C 0.867 175.759 174.900 -0.013 0.000 1.127 205 G CA 0.727 45.860 45.100 0.054 0.000 0.766 205 G HN 0.677 nan 8.290 nan 0.000 0.552 206 N N -0.186 118.468 118.700 -0.076 0.000 2.268 206 N HA 0.220 4.959 4.740 -0.002 0.000 0.204 206 N C 1.512 176.908 175.510 -0.190 0.000 1.124 206 N CA 0.496 53.463 53.050 -0.139 0.000 0.838 206 N CB -0.090 38.291 38.487 -0.177 0.000 0.994 206 N HN 0.394 nan 8.380 nan 0.000 0.489 207 G N 0.100 108.795 108.800 -0.176 0.000 2.189 207 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.267 207 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.267 207 G C -0.092 174.666 174.900 -0.236 0.000 0.975 207 G CA 0.611 45.610 45.100 -0.168 0.000 0.644 207 G HN 0.509 nan 8.290 nan 0.000 0.537 208 K N 0.723 120.904 120.400 -0.365 0.000 2.237 208 K HA 0.535 4.854 4.320 -0.002 0.000 0.270 208 K C 0.683 177.049 176.600 -0.390 0.000 1.015 208 K CA 0.455 56.422 56.287 -0.533 0.000 0.949 208 K CB 0.579 32.541 32.500 -0.897 0.000 0.976 208 K HN 0.755 nan 8.250 nan 0.000 0.472 209 Q N 0.000 119.630 119.800 -0.284 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 209 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481