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 3ie3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYASLIYTN 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 0.000 177.239 177.300 -0.101 0.000 1.155 1 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 P HA 0.003 nan 4.420 nan 0.000 0.225 2 P C -0.347 176.766 177.300 -0.312 0.000 1.156 2 P CA 1.090 63.997 63.100 -0.321 0.000 0.787 2 P CB 0.192 31.581 31.700 -0.518 0.000 0.802 3 Y N -0.051 120.222 120.300 -0.046 0.000 2.342 3 Y HA 0.499 5.052 4.550 0.005 0.000 0.334 3 Y C 0.658 176.455 175.900 -0.173 0.000 1.067 3 Y CA -0.760 57.229 58.100 -0.186 0.000 1.128 3 Y CB 1.231 39.706 38.460 0.025 0.000 1.200 3 Y HN -0.319 nan 8.280 nan 0.000 0.464 4 T N 2.912 117.306 114.554 -0.267 0.000 2.879 4 T HA 0.493 4.846 4.350 0.004 0.000 0.290 4 T C -0.984 173.602 174.700 -0.188 0.000 0.993 4 T CA -0.666 61.360 62.100 -0.124 0.000 0.975 4 T CB 1.258 70.057 68.868 -0.114 0.000 0.981 4 T HN 0.277 nan 8.240 nan 0.000 0.439 5 V N 3.881 123.865 119.914 0.116 0.000 2.370 5 V HA 0.436 4.559 4.120 0.004 0.000 0.279 5 V C -0.174 176.005 176.094 0.141 0.000 1.029 5 V CA -0.664 61.746 62.300 0.184 0.000 0.870 5 V CB 1.535 33.515 31.823 0.261 0.000 0.984 5 V HN 0.722 nan 8.190 nan 0.000 0.451 6 V N 6.437 126.411 119.914 0.100 0.000 2.334 6 V HA 0.560 4.682 4.120 0.004 0.000 0.281 6 V C -0.785 175.374 176.094 0.108 0.000 1.016 6 V CA -0.481 61.865 62.300 0.076 0.000 0.832 6 V CB 0.871 32.716 31.823 0.037 0.000 0.999 6 V HN 0.769 nan 8.190 nan 0.000 0.439 7 Y N 4.102 124.319 120.300 -0.138 0.000 2.689 7 Y HA 0.642 5.194 4.550 0.003 0.000 0.333 7 Y C -0.564 175.154 175.900 -0.302 0.000 1.208 7 Y CA -2.032 55.910 58.100 -0.264 0.000 1.055 7 Y CB 1.559 39.980 38.460 -0.064 0.000 1.304 7 Y HN 0.486 nan 8.280 nan 0.000 0.455 8 F N 3.860 123.428 119.950 -0.636 0.000 2.485 8 F HA 0.279 4.809 4.527 0.005 0.000 0.327 8 F C -1.648 173.985 175.800 -0.278 0.000 1.203 8 F CA -1.721 55.977 58.000 -0.503 0.000 1.295 8 F CB -0.093 38.493 39.000 -0.689 0.000 1.191 8 F HN 0.194 nan 8.300 nan 0.000 0.588 9 P HA 0.139 nan 4.420 nan 0.000 0.235 9 P C -0.899 176.428 177.300 0.045 0.000 1.765 9 P CA 0.481 63.615 63.100 0.057 0.000 1.034 9 P CB 0.083 31.809 31.700 0.044 0.000 1.984 10 V N 2.473 122.438 119.914 0.085 0.000 3.048 10 V HA 0.283 4.406 4.120 0.004 0.000 0.303 10 V C 1.543 177.793 176.094 0.260 0.000 1.214 10 V CA -0.759 61.606 62.300 0.107 0.000 0.984 10 V CB 2.631 34.480 31.823 0.044 0.000 1.054 10 V HN 0.121 nan 8.190 nan 0.000 0.430 11 R N 1.907 122.503 120.500 0.160 0.000 2.060 11 R HA 0.174 4.516 4.340 0.004 0.000 0.225 11 R C 1.650 178.109 176.300 0.265 0.000 1.155 11 R CA 1.292 57.483 56.100 0.151 0.000 0.930 11 R CB -0.523 29.763 30.300 -0.023 0.000 0.829 11 R HN 1.154 nan 8.270 nan 0.000 0.433 12 G N 1.068 110.019 108.800 0.252 0.000 2.684 12 G HA2 -0.414 3.548 3.960 0.004 0.000 0.332 12 G HA3 -0.414 3.548 3.960 0.004 0.000 0.332 12 G C 0.537 175.549 174.900 0.187 0.000 1.306 12 G CA 0.943 46.228 45.100 0.308 0.000 1.002 12 G HN 0.420 nan 8.290 nan 0.000 0.545 13 R N -0.672 119.920 120.500 0.154 0.000 2.319 13 R HA 0.247 4.589 4.340 0.004 0.000 0.204 13 R C 1.789 177.938 176.300 -0.252 0.000 0.954 13 R CA 0.643 56.723 56.100 -0.033 0.000 1.066 13 R CB -0.302 30.009 30.300 0.017 0.000 0.991 13 R HN 0.395 nan 8.270 nan 0.000 0.486 14 C N -0.910 118.178 119.300 -0.352 0.000 3.070 14 C HA 0.291 4.754 4.460 0.004 0.000 0.280 14 C C 2.444 177.376 174.990 -0.097 0.000 1.264 14 C CA -0.155 58.664 59.018 -0.332 0.000 1.690 14 C CB 0.109 27.565 27.740 -0.474 0.000 2.049 14 C HN 0.544 nan 8.230 nan 0.000 0.636 15 A N 1.359 124.193 122.820 0.023 0.000 1.883 15 A HA -0.025 4.298 4.320 0.004 0.000 0.217 15 A C 2.357 180.006 177.584 0.109 0.000 1.186 15 A CA 2.230 54.364 52.037 0.160 0.000 0.624 15 A CB -0.875 18.241 19.000 0.194 0.000 0.822 15 A HN 0.546 nan 8.150 nan 0.000 0.444 16 A N 0.195 123.030 122.820 0.025 0.000 1.877 16 A HA -0.003 4.320 4.320 0.004 0.000 0.216 16 A C 2.146 179.641 177.584 -0.148 0.000 1.186 16 A CA 1.800 53.838 52.037 0.001 0.000 0.620 16 A CB -0.847 18.162 19.000 0.015 0.000 0.822 16 A HN 1.085 nan 8.150 nan 0.000 0.443 17 L N -1.832 119.246 121.223 -0.241 0.000 2.141 17 L HA 0.019 4.361 4.340 0.004 0.000 0.209 17 L C 2.157 178.680 176.870 -0.579 0.000 1.094 17 L CA 1.952 56.536 54.840 -0.426 0.000 0.763 17 L CB -0.699 41.075 42.059 -0.475 0.000 0.908 17 L HN 0.178 nan 8.230 nan 0.000 0.437 18 R N -0.277 119.948 120.500 -0.458 0.000 2.075 18 R HA 0.015 4.357 4.340 0.004 0.000 0.232 18 R C 2.324 178.183 176.300 -0.735 0.000 1.126 18 R CA 1.960 57.695 56.100 -0.608 0.000 0.963 18 R CB -0.474 29.812 30.300 -0.022 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.435 19 M N 0.503 119.871 119.600 -0.387 0.000 2.080 19 M HA -0.213 4.269 4.480 0.004 0.000 0.260 19 M C 2.408 178.330 176.300 -0.629 0.000 1.068 19 M CA 1.587 56.687 55.300 -0.335 0.000 1.109 19 M CB -0.423 32.195 32.600 0.031 0.000 1.342 19 M HN 0.241 nan 8.290 nan 0.000 0.405 20 L N 0.653 121.295 121.223 -0.968 0.000 1.989 20 L HA -0.262 4.080 4.340 0.004 0.000 0.211 20 L C 2.294 178.665 176.870 -0.831 0.000 1.071 20 L CA 1.567 55.533 54.840 -1.457 0.000 0.749 20 L CB -0.252 41.151 42.059 -1.092 0.000 0.890 20 L HN 0.265 nan 8.230 nan 0.000 0.431 21 L N -0.488 120.277 121.223 -0.764 0.000 2.046 21 L HA -0.208 4.135 4.340 0.004 0.000 0.208 21 L C 2.815 179.506 176.870 -0.299 0.000 1.077 21 L CA 1.230 55.707 54.840 -0.605 0.000 0.747 21 L CB -0.782 40.652 42.059 -1.043 0.000 0.896 21 L HN 0.386 nan 8.230 nan 0.000 0.432 22 A N -0.273 122.320 122.820 -0.378 0.000 1.877 22 A HA -0.286 4.037 4.320 0.004 0.000 0.216 22 A C 1.982 179.516 177.584 -0.084 0.000 1.186 22 A CA 2.143 54.096 52.037 -0.140 0.000 0.620 22 A CB -0.665 18.022 19.000 -0.521 0.000 0.822 22 A HN 0.416 nan 8.150 nan 0.000 0.443 23 D N -1.131 119.183 120.400 -0.144 0.000 2.219 23 D HA -0.095 4.548 4.640 0.004 0.000 0.205 23 D C 1.776 178.078 176.300 0.003 0.000 0.970 23 D CA 0.887 54.884 54.000 -0.006 0.000 0.851 23 D CB 0.017 40.896 40.800 0.132 0.000 0.943 23 D HN 0.306 nan 8.370 nan 0.000 0.488 24 Q N -0.640 119.120 119.800 -0.067 0.000 2.360 24 Q HA 0.206 4.549 4.340 0.004 0.000 0.202 24 Q C 1.193 177.201 176.000 0.013 0.000 0.915 24 Q CA 0.649 56.435 55.803 -0.028 0.000 0.943 24 Q CB 0.625 29.315 28.738 -0.080 0.000 1.064 24 Q HN 0.357 nan 8.270 nan 0.000 0.511 25 G N 1.565 110.384 108.800 0.032 0.000 2.221 25 G HA2 -0.224 3.739 3.960 0.004 0.000 0.265 25 G HA3 -0.224 3.739 3.960 0.004 0.000 0.265 25 G C -0.020 174.941 174.900 0.103 0.000 1.041 25 G CA 0.066 45.206 45.100 0.067 0.000 0.807 25 G HN 0.171 nan 8.290 nan 0.000 0.502 26 Q N 0.075 119.963 119.800 0.147 0.000 2.230 26 Q HA 0.598 4.940 4.340 0.004 0.000 0.248 26 Q C 0.241 176.459 176.000 0.364 0.000 0.915 26 Q CA -0.208 55.739 55.803 0.239 0.000 0.900 26 Q CB 1.656 30.552 28.738 0.262 0.000 1.229 26 Q HN 0.287 nan 8.270 nan 0.000 0.439 27 S N 2.032 117.918 115.700 0.310 0.000 2.525 27 S HA 0.657 5.130 4.470 0.004 0.000 0.278 27 S C -0.620 174.248 174.600 0.446 0.000 1.234 27 S CA -0.727 57.623 58.200 0.249 0.000 1.058 27 S CB 0.429 63.681 63.200 0.088 0.000 0.983 27 S HN 0.568 nan 8.310 nan 0.000 0.495 28 W N 1.984 123.343 121.300 0.098 0.000 3.118 28 W HA 0.682 5.344 4.660 0.004 0.000 0.328 28 W C -1.503 175.051 176.519 0.059 0.000 1.239 28 W CA -1.015 56.397 57.345 0.112 0.000 1.176 28 W CB 0.865 30.421 29.460 0.160 0.000 1.433 28 W HN 0.481 nan 8.180 nan 0.000 0.562 29 K N 1.742 122.242 120.400 0.166 0.000 2.138 29 K HA 0.278 4.600 4.320 0.004 0.000 0.263 29 K C -0.669 176.031 176.600 0.166 0.000 0.965 29 K CA -0.409 55.901 56.287 0.039 0.000 0.868 29 K CB 1.322 33.840 32.500 0.030 0.000 1.083 29 K HN 0.537 nan 8.250 nan 0.000 0.443 30 E N 3.294 123.546 120.200 0.086 0.000 2.109 30 E HA 0.145 4.497 4.350 0.004 0.000 0.278 30 E C -1.030 175.630 176.600 0.100 0.000 0.954 30 E CA -0.335 56.165 56.400 0.166 0.000 0.779 30 E CB 1.664 31.466 29.700 0.170 0.000 1.093 30 E HN 0.535 nan 8.360 nan 0.000 0.401 31 E N 1.955 122.216 120.200 0.101 0.000 2.113 31 E HA 0.291 4.643 4.350 0.004 0.000 0.273 31 E C -0.626 176.012 176.600 0.064 0.000 0.924 31 E CA -0.567 55.872 56.400 0.064 0.000 0.764 31 E CB 1.890 31.617 29.700 0.044 0.000 1.104 31 E HN 0.132 nan 8.360 nan 0.000 0.406 32 V N 3.846 123.792 119.914 0.054 0.000 2.465 32 V HA 0.181 4.303 4.120 0.004 0.000 0.279 32 V C 0.047 176.156 176.094 0.024 0.000 1.045 32 V CA -0.684 61.642 62.300 0.044 0.000 0.938 32 V CB 1.509 33.364 31.823 0.055 0.000 0.986 32 V HN 0.396 nan 8.190 nan 0.000 0.467 33 V N 4.625 124.525 119.914 -0.023 0.000 2.347 33 V HA 0.371 4.494 4.120 0.004 0.000 0.280 33 V C 0.603 176.759 176.094 0.103 0.000 1.021 33 V CA -0.487 61.812 62.300 -0.001 0.000 0.847 33 V CB 1.687 33.413 31.823 -0.163 0.000 0.990 33 V HN 1.054 nan 8.190 nan 0.000 0.444 34 T N 1.889 116.526 114.554 0.139 0.000 2.828 34 T HA 0.322 4.674 4.350 0.004 0.000 0.290 34 T C 1.331 176.166 174.700 0.225 0.000 1.019 34 T CA -0.462 61.728 62.100 0.151 0.000 1.031 34 T CB 1.493 70.423 68.868 0.103 0.000 1.001 34 T HN 0.167 nan 8.240 nan 0.000 0.531 35 V N 1.590 121.602 119.914 0.163 0.000 2.332 35 V HA -0.179 3.943 4.120 0.004 0.000 0.248 35 V C 2.811 179.021 176.094 0.192 0.000 1.055 35 V CA 2.142 64.538 62.300 0.160 0.000 1.038 35 V CB -1.018 30.842 31.823 0.062 0.000 0.651 35 V HN 0.928 nan 8.190 nan 0.000 0.450 36 E N 0.005 120.286 120.200 0.135 0.000 2.031 36 E HA -0.204 4.149 4.350 0.004 0.000 0.193 36 E C 2.296 178.975 176.600 0.131 0.000 0.994 36 E CA 1.875 58.340 56.400 0.109 0.000 0.800 36 E CB -0.472 29.272 29.700 0.073 0.000 0.752 36 E HN 0.571 nan 8.360 nan 0.000 0.447 37 T N 0.964 115.610 114.554 0.155 0.000 2.759 37 T HA -0.197 4.155 4.350 0.004 0.000 0.269 37 T C 1.258 176.086 174.700 0.214 0.000 1.042 37 T CA 1.012 63.205 62.100 0.155 0.000 1.140 37 T CB -0.325 68.635 68.868 0.154 0.000 0.864 37 T HN 0.400 nan 8.240 nan 0.000 0.455 38 W N 1.647 123.006 121.300 0.099 0.000 2.381 38 W HA -0.107 4.555 4.660 0.004 0.000 0.301 38 W C 2.051 178.620 176.519 0.083 0.000 1.205 38 W CA 0.991 58.415 57.345 0.132 0.000 1.285 38 W CB -0.156 29.472 29.460 0.280 0.000 1.133 38 W HN 0.363 nan 8.180 nan 0.000 0.521 39 Q N -0.072 119.820 119.800 0.152 0.000 2.224 39 Q HA -0.213 4.129 4.340 0.004 0.000 0.203 39 Q C 2.124 178.101 176.000 -0.039 0.000 0.970 39 Q CA 1.114 56.934 55.803 0.028 0.000 0.865 39 Q CB -0.364 28.417 28.738 0.072 0.000 0.922 39 Q HN 0.232 nan 8.270 nan 0.000 0.445 40 E N -0.197 119.991 120.200 -0.020 0.000 2.085 40 E HA -0.206 4.146 4.350 0.004 0.000 0.194 40 E C 1.291 177.836 176.600 -0.092 0.000 0.994 40 E CA 1.615 57.992 56.400 -0.038 0.000 0.801 40 E CB 0.040 29.734 29.700 -0.010 0.000 0.743 40 E HN 0.481 nan 8.360 nan 0.000 0.453 41 G N -0.391 108.307 108.800 -0.170 0.000 2.284 41 G HA2 -0.337 3.626 3.960 0.004 0.000 0.216 41 G HA3 -0.337 3.626 3.960 0.004 0.000 0.216 41 G C 1.289 176.054 174.900 -0.224 0.000 1.009 41 G CA 1.130 46.086 45.100 -0.240 0.000 0.625 41 G HN 0.472 nan 8.290 nan 0.000 0.501 42 S N 0.436 116.052 115.700 -0.140 0.000 2.355 42 S HA 0.093 4.565 4.470 0.004 0.000 0.222 42 S C 2.294 176.834 174.600 -0.100 0.000 1.031 42 S CA 1.798 59.939 58.200 -0.098 0.000 0.993 42 S CB -0.292 62.877 63.200 -0.051 0.000 0.859 42 S HN 1.084 nan 8.310 nan 0.000 0.453 43 L N 2.081 123.250 121.223 -0.090 0.000 2.017 43 L HA 0.027 4.369 4.340 0.004 0.000 0.208 43 L C 2.582 179.380 176.870 -0.119 0.000 1.073 43 L CA 2.164 56.989 54.840 -0.026 0.000 0.745 43 L CB -0.836 41.285 42.059 0.104 0.000 0.894 43 L HN 0.398 nan 8.230 nan 0.000 0.432 44 K N -0.620 119.492 120.400 -0.479 0.000 2.032 44 K HA -0.210 4.112 4.320 0.004 0.000 0.209 44 K C 1.975 178.410 176.600 -0.276 0.000 1.048 44 K CA 1.576 57.448 56.287 -0.691 0.000 0.927 44 K CB -0.343 31.410 32.500 -1.245 0.000 0.712 44 K HN 0.450 nan 8.250 nan 0.000 0.441 45 A N 0.732 123.414 122.820 -0.229 0.000 1.972 45 A HA -0.153 4.170 4.320 0.004 0.000 0.219 45 A C 2.051 179.574 177.584 -0.102 0.000 1.169 45 A CA 2.122 54.075 52.037 -0.140 0.000 0.635 45 A CB -0.636 18.293 19.000 -0.117 0.000 0.810 45 A HN 0.586 nan 8.150 nan 0.000 0.446 46 S N -1.783 113.872 115.700 -0.076 0.000 2.527 46 S HA 0.028 4.500 4.470 0.004 0.000 0.222 46 S C 0.661 175.234 174.600 -0.045 0.000 0.985 46 S CA 0.236 58.414 58.200 -0.036 0.000 0.921 46 S CB -1.036 62.170 63.200 0.010 0.000 0.772 46 S HN 0.440 nan 8.310 nan 0.000 0.529 47 C N 2.498 121.750 119.300 -0.079 0.000 2.593 47 C HA 0.391 4.854 4.460 0.004 0.000 0.409 47 C C 1.865 176.521 174.990 -0.556 0.000 1.304 47 C CA -0.748 58.094 59.018 -0.292 0.000 2.007 47 C CB 0.178 27.911 27.740 -0.011 0.000 2.614 47 C HN 0.622 nan 8.230 nan 0.000 0.585 48 L N 3.315 123.854 121.223 -1.140 0.000 1.997 48 L HA -0.175 4.168 4.340 0.004 0.000 0.216 48 L C 1.286 177.745 176.870 -0.685 0.000 1.074 48 L CA 2.339 56.651 54.840 -0.881 0.000 0.763 48 L CB -0.569 40.855 42.059 -1.058 0.000 0.890 48 L HN 0.794 nan 8.230 nan 0.000 0.434 49 Y N -0.382 119.752 120.300 -0.276 0.000 2.658 49 Y HA 0.491 5.044 4.550 0.005 0.000 0.276 49 Y C 1.588 177.474 175.900 -0.022 0.000 1.167 49 Y CA -0.303 57.741 58.100 -0.094 0.000 1.230 49 Y CB -0.221 38.220 38.460 -0.031 0.000 1.144 49 Y HN 0.247 nan 8.280 nan 0.000 0.529 50 G N 0.518 109.345 108.800 0.044 0.000 2.179 50 G HA2 -0.260 3.703 3.960 0.004 0.000 0.257 50 G HA3 -0.260 3.703 3.960 0.004 0.000 0.257 50 G C -0.003 175.119 174.900 0.371 0.000 1.010 50 G CA 0.299 45.472 45.100 0.121 0.000 0.736 50 G HN 0.426 nan 8.290 nan 0.000 0.513 51 Q N -1.561 118.472 119.800 0.388 0.000 2.553 51 Q HA 0.766 5.108 4.340 0.004 0.000 0.293 51 Q C -0.287 175.942 176.000 0.382 0.000 1.038 51 Q CA -0.988 55.086 55.803 0.451 0.000 0.777 51 Q CB 1.964 30.889 28.738 0.311 0.000 1.487 51 Q HN 0.231 nan 8.270 nan 0.000 0.426 52 L N 1.458 122.810 121.223 0.215 0.000 2.313 52 L HA 0.625 4.967 4.340 0.004 0.000 0.268 52 L C -2.166 174.884 176.870 0.300 0.000 1.010 52 L CA -2.102 52.848 54.840 0.184 0.000 0.814 52 L CB 1.413 43.353 42.059 -0.199 0.000 1.304 52 L HN 0.429 nan 8.230 nan 0.000 0.441 53 P HA 0.122 nan 4.420 nan 0.000 0.274 53 P C -1.434 175.956 177.300 0.149 0.000 1.231 53 P CA -0.378 62.788 63.100 0.109 0.000 0.790 53 P CB 1.136 32.737 31.700 -0.164 0.000 0.951 54 K N 1.971 122.428 120.400 0.095 0.000 2.207 54 K HA 0.516 4.839 4.320 0.004 0.000 0.255 54 K C -1.772 174.816 176.600 -0.021 0.000 0.941 54 K CA -0.688 55.550 56.287 -0.082 0.000 0.825 54 K CB 0.908 33.386 32.500 -0.037 0.000 1.119 54 K HN 0.348 nan 8.250 nan 0.000 0.430 55 F N 2.454 122.234 119.950 -0.282 0.000 2.556 55 F HA 0.341 4.870 4.527 0.005 0.000 0.314 55 F C -1.263 174.441 175.800 -0.159 0.000 1.106 55 F CA -0.409 57.485 58.000 -0.176 0.000 0.911 55 F CB 2.214 41.108 39.000 -0.176 0.000 1.190 55 F HN 0.518 nan 8.300 nan 0.000 0.448 56 Q N 3.746 123.146 119.800 -0.666 0.000 2.333 56 Q HA 0.315 4.657 4.340 0.004 0.000 0.267 56 Q C -1.764 173.940 176.000 -0.492 0.000 1.012 56 Q CA -0.894 54.655 55.803 -0.424 0.000 0.824 56 Q CB 2.226 30.807 28.738 -0.261 0.000 1.290 56 Q HN 0.477 nan 8.270 nan 0.000 0.449 57 D N 2.191 122.509 120.400 -0.138 0.000 2.420 57 D HA 0.380 5.022 4.640 0.004 0.000 0.255 57 D C 0.630 176.929 176.300 -0.002 0.000 1.185 57 D CA 0.510 54.555 54.000 0.075 0.000 0.904 57 D CB 0.546 41.608 40.800 0.436 0.000 1.102 57 D HN 0.697 nan 8.370 nan 0.000 0.534 58 G N 4.703 113.459 108.800 -0.073 0.000 2.611 58 G HA2 -0.353 3.609 3.960 0.004 0.000 0.301 58 G HA3 -0.353 3.609 3.960 0.004 0.000 0.301 58 G C 0.716 175.583 174.900 -0.055 0.000 1.233 58 G CA 0.647 45.709 45.100 -0.063 0.000 0.993 58 G HN 0.613 nan 8.290 nan 0.000 0.553 59 D N 0.393 120.771 120.400 -0.036 0.000 2.340 59 D HA 0.246 4.888 4.640 0.004 0.000 0.220 59 D C 1.118 177.398 176.300 -0.034 0.000 1.039 59 D CA 0.188 54.168 54.000 -0.034 0.000 0.866 59 D CB 0.026 40.813 40.800 -0.023 0.000 0.913 59 D HN 0.530 nan 8.370 nan 0.000 0.523 60 L N 1.481 122.684 121.223 -0.035 0.000 2.283 60 L HA 0.325 4.668 4.340 0.004 0.000 0.287 60 L C -0.678 176.148 176.870 -0.073 0.000 1.073 60 L CA 0.148 54.960 54.840 -0.047 0.000 0.822 60 L CB 1.074 43.102 42.059 -0.051 0.000 1.186 60 L HN -0.213 nan 8.230 nan 0.000 0.436 61 T N 6.826 121.333 114.554 -0.079 0.000 2.749 61 T HA 0.557 4.909 4.350 0.004 0.000 0.287 61 T C -0.152 174.445 174.700 -0.171 0.000 0.970 61 T CA -0.279 61.738 62.100 -0.139 0.000 0.980 61 T CB 0.498 69.296 68.868 -0.117 0.000 0.924 61 T HN 0.416 nan 8.240 nan 0.000 0.456 62 L N 3.264 124.351 121.223 -0.227 0.000 2.333 62 L HA 0.675 5.017 4.340 0.004 0.000 0.269 62 L C -0.989 175.634 176.870 -0.410 0.000 1.010 62 L CA -1.180 53.553 54.840 -0.179 0.000 0.818 62 L CB 1.490 43.510 42.059 -0.064 0.000 1.306 62 L HN 0.598 nan 8.230 nan 0.000 0.430 63 Y N -0.196 120.147 120.300 0.072 0.000 2.630 63 Y HA 0.535 5.087 4.550 0.004 0.000 0.337 63 Y C -0.651 175.317 175.900 0.113 0.000 1.051 63 Y CA -0.850 57.316 58.100 0.111 0.000 1.121 63 Y CB 1.447 39.992 38.460 0.143 0.000 1.299 63 Y HN 0.429 nan 8.280 nan 0.000 0.498 64 Q N 0.034 120.000 119.800 0.276 0.000 2.554 64 Q HA -0.125 4.217 4.340 0.004 0.000 0.224 64 Q C 0.803 176.811 176.000 0.014 0.000 1.291 64 Q CA 0.532 56.420 55.803 0.142 0.000 0.526 64 Q CB -0.935 27.888 28.738 0.141 0.000 0.663 64 Q HN 1.003 nan 8.270 nan 0.000 0.319 65 S N 1.269 116.959 115.700 -0.017 0.000 2.374 65 S HA -0.198 4.274 4.470 0.004 0.000 0.227 65 S C 1.145 175.665 174.600 -0.134 0.000 1.037 65 S CA 1.574 59.712 58.200 -0.102 0.000 1.024 65 S CB 0.015 63.165 63.200 -0.085 0.000 0.861 65 S HN 0.642 nan 8.310 nan 0.000 0.456 66 N N 1.159 119.810 118.700 -0.081 0.000 2.331 66 N HA -0.002 4.741 4.740 0.004 0.000 0.180 66 N C 1.639 177.050 175.510 -0.165 0.000 1.019 66 N CA 1.457 54.445 53.050 -0.103 0.000 0.881 66 N CB -0.767 37.704 38.487 -0.026 0.000 0.972 66 N HN 0.506 nan 8.380 nan 0.000 0.435 67 T N 1.931 116.419 114.554 -0.110 0.000 2.777 67 T HA 0.030 4.383 4.350 0.004 0.000 0.266 67 T C 2.139 176.727 174.700 -0.187 0.000 1.040 67 T CA 0.635 62.673 62.100 -0.104 0.000 1.141 67 T CB -0.061 68.795 68.868 -0.020 0.000 0.868 67 T HN 0.163 nan 8.240 nan 0.000 0.444 68 I N 0.733 121.147 120.570 -0.261 0.000 2.179 68 I HA -0.143 4.029 4.170 0.004 0.000 0.242 68 I C 2.281 178.103 176.117 -0.493 0.000 1.088 68 I CA 1.184 62.206 61.300 -0.464 0.000 1.357 68 I CB -0.481 37.129 38.000 -0.650 0.000 1.051 68 I HN 0.180 nan 8.210 nan 0.000 0.409 69 L N 0.217 121.172 121.223 -0.447 0.000 2.012 69 L HA -0.220 4.122 4.340 0.004 0.000 0.210 69 L C 2.837 179.218 176.870 -0.814 0.000 1.073 69 L CA 1.564 56.099 54.840 -0.509 0.000 0.748 69 L CB -0.550 41.304 42.059 -0.341 0.000 0.891 69 L HN 0.165 nan 8.230 nan 0.000 0.431 70 R N -1.363 118.620 120.500 -0.861 0.000 2.092 70 R HA -0.198 4.144 4.340 0.004 0.000 0.231 70 R C 2.310 178.423 176.300 -0.312 0.000 1.119 70 R CA 1.423 57.008 56.100 -0.858 0.000 0.970 70 R CB -0.484 29.559 30.300 -0.427 0.000 0.864 70 R HN 0.390 nan 8.270 nan 0.000 0.440 71 H N 1.032 119.922 119.070 -0.300 0.000 2.293 71 H HA -0.047 4.511 4.556 0.004 0.000 0.300 71 H C 1.892 177.122 175.328 -0.164 0.000 1.082 71 H CA 1.677 57.624 56.048 -0.168 0.000 1.308 71 H CB -0.228 29.442 29.762 -0.154 0.000 1.375 71 H HN 0.038 nan 8.280 nan 0.000 0.495 72 L N -0.550 120.442 121.223 -0.386 0.000 2.083 72 L HA -0.068 4.274 4.340 0.004 0.000 0.209 72 L C 2.836 179.556 176.870 -0.250 0.000 1.083 72 L CA 1.033 55.632 54.840 -0.402 0.000 0.752 72 L CB -0.828 40.945 42.059 -0.476 0.000 0.899 72 L HN 0.503 nan 8.230 nan 0.000 0.433 73 G N -0.204 108.462 108.800 -0.223 0.000 2.459 73 G HA2 -0.257 3.705 3.960 0.004 0.000 0.217 73 G HA3 -0.257 3.705 3.960 0.004 0.000 0.217 73 G C 1.780 176.766 174.900 0.143 0.000 1.183 73 G CA 0.560 45.660 45.100 -0.000 0.000 0.776 73 G HN 0.241 nan 8.290 nan 0.000 0.552 74 R N -0.091 120.508 120.500 0.165 0.000 2.066 74 R HA -0.063 4.279 4.340 0.004 0.000 0.232 74 R C 3.141 179.447 176.300 0.011 0.000 1.131 74 R CA 1.870 58.059 56.100 0.149 0.000 0.955 74 R CB -0.613 29.742 30.300 0.091 0.000 0.851 74 R HN 0.553 nan 8.270 nan 0.000 0.432 75 T N -0.994 113.498 114.554 -0.104 0.000 2.821 75 T HA -0.054 4.299 4.350 0.004 0.000 0.267 75 T C 1.688 176.362 174.700 -0.044 0.000 1.046 75 T CA 0.943 62.978 62.100 -0.109 0.000 1.139 75 T CB -0.104 68.629 68.868 -0.225 0.000 0.871 75 T HN 0.145 nan 8.240 nan 0.000 0.454 76 L N 0.693 121.890 121.223 -0.045 0.000 2.628 76 L HA 0.433 4.776 4.340 0.004 0.000 0.229 76 L C 1.592 178.467 176.870 0.008 0.000 1.137 76 L CA 0.109 54.939 54.840 -0.016 0.000 0.909 76 L CB -0.363 41.671 42.059 -0.042 0.000 1.137 76 L HN 0.574 nan 8.230 nan 0.000 0.470 77 G N 1.479 110.297 108.800 0.030 0.000 2.256 77 G HA2 -0.265 3.697 3.960 0.004 0.000 0.272 77 G HA3 -0.265 3.697 3.960 0.004 0.000 0.272 77 G C 0.111 175.044 174.900 0.054 0.000 1.076 77 G CA -0.002 45.125 45.100 0.045 0.000 0.882 77 G HN 0.357 nan 8.290 nan 0.000 0.497 78 L N -0.971 120.311 121.223 0.099 0.000 3.096 78 L HA 0.433 4.775 4.340 0.004 0.000 0.272 78 L C 0.251 177.225 176.870 0.173 0.000 1.311 78 L CA -0.635 54.259 54.840 0.089 0.000 0.943 78 L CB 0.352 42.472 42.059 0.101 0.000 1.348 78 L HN 0.183 nan 8.230 nan 0.000 0.562 79 Y N 1.060 121.405 120.300 0.076 0.000 2.734 79 Y HA 0.523 5.075 4.550 0.004 0.000 0.251 79 Y C 0.772 176.693 175.900 0.034 0.000 1.049 79 Y CA -0.505 57.668 58.100 0.121 0.000 1.103 79 Y CB 0.778 39.346 38.460 0.180 0.000 1.201 79 Y HN 0.324 nan 8.280 nan 0.000 0.618 80 G N 1.461 110.356 108.800 0.159 0.000 2.781 80 G HA2 -0.272 3.690 3.960 0.004 0.000 0.683 80 G HA3 -0.272 3.690 3.960 0.004 0.000 0.683 80 G C 0.651 175.586 174.900 0.058 0.000 1.390 80 G CA -0.155 44.996 45.100 0.086 0.000 0.850 80 G HN 0.447 nan 8.290 nan 0.000 0.557 81 K N -0.424 119.995 120.400 0.032 0.000 2.314 81 K HA 0.268 4.590 4.320 0.004 0.000 0.198 81 K C 0.594 177.203 176.600 0.015 0.000 1.045 81 K CA 1.555 57.855 56.287 0.020 0.000 0.988 81 K CB 0.187 32.696 32.500 0.015 0.000 0.783 81 K HN 0.860 nan 8.250 nan 0.000 0.484 82 D N -1.112 119.298 120.400 0.016 0.000 2.759 82 D HA 0.016 4.659 4.640 0.004 0.000 0.321 82 D C 0.384 176.683 176.300 -0.001 0.000 1.267 82 D CA -0.805 53.197 54.000 0.003 0.000 0.933 82 D CB 0.572 41.374 40.800 0.004 0.000 1.431 82 D HN -0.126 nan 8.370 nan 0.000 0.504 83 Q N -0.850 118.944 119.800 -0.011 0.000 2.124 83 Q HA -0.202 4.140 4.340 0.004 0.000 0.202 83 Q C 1.817 177.819 176.000 0.003 0.000 0.977 83 Q CA 1.637 57.429 55.803 -0.018 0.000 0.850 83 Q CB -0.014 28.712 28.738 -0.021 0.000 0.901 83 Q HN 0.597 nan 8.270 nan 0.000 0.429 84 Q N 0.885 120.690 119.800 0.008 0.000 2.084 84 Q HA -0.202 4.141 4.340 0.004 0.000 0.202 84 Q C 1.695 177.710 176.000 0.026 0.000 0.978 84 Q CA 1.266 57.078 55.803 0.015 0.000 0.844 84 Q CB 0.146 28.890 28.738 0.010 0.000 0.898 84 Q HN 0.357 nan 8.270 nan 0.000 0.426 85 E N -0.168 120.050 120.200 0.030 0.000 2.110 85 E HA -0.189 4.163 4.350 0.004 0.000 0.193 85 E C 1.917 178.565 176.600 0.080 0.000 0.988 85 E CA 0.764 57.188 56.400 0.041 0.000 0.804 85 E CB -0.099 29.622 29.700 0.035 0.000 0.745 85 E HN 0.493 nan 8.360 nan 0.000 0.458 86 A N 1.606 124.489 122.820 0.106 0.000 1.908 86 A HA -0.175 4.148 4.320 0.004 0.000 0.218 86 A C 2.406 180.123 177.584 0.223 0.000 1.181 86 A CA 1.830 53.998 52.037 0.218 0.000 0.627 86 A CB -0.603 18.406 19.000 0.014 0.000 0.818 86 A HN 0.304 nan 8.150 nan 0.000 0.445 87 A N -0.241 122.646 122.820 0.112 0.000 1.902 87 A HA -0.051 4.272 4.320 0.004 0.000 0.217 87 A C 2.160 179.789 177.584 0.074 0.000 1.181 87 A CA 1.525 53.618 52.037 0.092 0.000 0.623 87 A CB -0.610 18.420 19.000 0.050 0.000 0.818 87 A HN 0.490 nan 8.150 nan 0.000 0.443 88 L N -0.594 120.658 121.223 0.049 0.000 2.093 88 L HA -0.144 4.198 4.340 0.004 0.000 0.208 88 L C 2.494 179.360 176.870 -0.007 0.000 1.085 88 L CA 0.911 55.761 54.840 0.017 0.000 0.755 88 L CB -0.660 41.402 42.059 0.005 0.000 0.904 88 L HN 0.237 nan 8.230 nan 0.000 0.435 89 V N -0.159 119.747 119.914 -0.013 0.000 2.295 89 V HA -0.288 3.834 4.120 0.004 0.000 0.246 89 V C 2.167 178.179 176.094 -0.138 0.000 1.049 89 V CA 1.914 64.120 62.300 -0.157 0.000 1.024 89 V CB -0.492 31.188 31.823 -0.239 0.000 0.648 89 V HN 0.418 nan 8.190 nan 0.000 0.447 90 D N -0.583 119.856 120.400 0.066 0.000 2.123 90 D HA -0.228 4.415 4.640 0.004 0.000 0.196 90 D C 2.053 178.399 176.300 0.077 0.000 0.992 90 D CA 1.650 55.735 54.000 0.142 0.000 0.833 90 D CB -0.278 40.650 40.800 0.215 0.000 0.954 90 D HN 0.389 nan 8.370 nan 0.000 0.455 91 M N 0.278 119.907 119.600 0.049 0.000 2.108 91 M HA -0.178 4.304 4.480 0.004 0.000 0.261 91 M C 1.944 178.264 176.300 0.033 0.000 1.066 91 M CA 1.193 56.511 55.300 0.031 0.000 1.107 91 M CB 0.107 32.713 32.600 0.010 0.000 1.356 91 M HN -0.136 nan 8.290 nan 0.000 0.406 92 V N 0.739 120.666 119.914 0.022 0.000 2.261 92 V HA -0.288 3.834 4.120 0.004 0.000 0.246 92 V C 1.994 178.147 176.094 0.097 0.000 1.047 92 V CA 2.321 64.666 62.300 0.075 0.000 1.015 92 V CB -1.144 30.683 31.823 0.008 0.000 0.642 92 V HN 0.571 nan 8.190 nan 0.000 0.446 93 N N 0.229 118.940 118.700 0.019 0.000 2.166 93 N HA -0.181 4.561 4.740 0.004 0.000 0.186 93 N C 1.461 177.034 175.510 0.106 0.000 1.019 93 N CA 1.512 54.599 53.050 0.062 0.000 0.856 93 N CB -0.192 38.381 38.487 0.143 0.000 0.993 93 N HN 0.446 nan 8.380 nan 0.000 0.426 94 D N -0.873 119.589 120.400 0.103 0.000 2.144 94 D HA -0.074 4.569 4.640 0.004 0.000 0.199 94 D C 1.863 178.227 176.300 0.106 0.000 0.984 94 D CA 1.283 55.339 54.000 0.094 0.000 0.834 94 D CB -0.830 40.015 40.800 0.074 0.000 0.955 94 D HN 0.437 nan 8.370 nan 0.000 0.465 95 G N 0.614 109.494 108.800 0.133 0.000 2.418 95 G HA2 -0.195 3.767 3.960 0.004 0.000 0.217 95 G HA3 -0.195 3.767 3.960 0.004 0.000 0.217 95 G C 1.865 176.961 174.900 0.327 0.000 1.158 95 G CA 0.734 45.948 45.100 0.191 0.000 0.771 95 G HN 0.237 nan 8.290 nan 0.000 0.545 96 V N 0.984 121.062 119.914 0.273 0.000 2.295 96 V HA -0.176 3.947 4.120 0.004 0.000 0.246 96 V C 2.680 178.835 176.094 0.102 0.000 1.049 96 V CA 2.359 64.713 62.300 0.090 0.000 1.024 96 V CB -0.360 31.430 31.823 -0.055 0.000 0.648 96 V HN 0.503 nan 8.190 nan 0.000 0.447 97 E N 0.734 120.996 120.200 0.104 0.000 2.085 97 E HA -0.246 4.107 4.350 0.004 0.000 0.194 97 E C 1.760 178.431 176.600 0.118 0.000 0.994 97 E CA 1.862 58.322 56.400 0.100 0.000 0.801 97 E CB -0.439 29.312 29.700 0.085 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.301 120.171 120.400 0.119 0.000 2.116 98 D HA -0.171 4.472 4.640 0.004 0.000 0.193 98 D C 1.837 178.228 176.300 0.150 0.000 0.998 98 D CA 1.184 55.254 54.000 0.116 0.000 0.836 98 D CB -0.392 40.463 40.800 0.092 0.000 0.951 98 D HN 0.229 nan 8.370 nan 0.000 0.449 99 L N 0.711 122.038 121.223 0.175 0.000 2.093 99 L HA -0.025 4.317 4.340 0.004 0.000 0.208 99 L C 2.194 179.246 176.870 0.304 0.000 1.085 99 L CA 1.461 56.430 54.840 0.216 0.000 0.755 99 L CB -0.417 41.750 42.059 0.180 0.000 0.904 99 L HN -0.118 nan 8.230 nan 0.000 0.435 100 R N -1.410 119.232 120.500 0.237 0.000 2.105 100 R HA -0.191 4.152 4.340 0.004 0.000 0.239 100 R C 2.326 178.803 176.300 0.296 0.000 1.135 100 R CA 1.917 58.169 56.100 0.254 0.000 0.967 100 R CB -0.563 29.829 30.300 0.153 0.000 0.861 100 R HN 0.505 nan 8.270 nan 0.000 0.442 101 C N 0.565 120.001 119.300 0.226 0.000 2.429 101 C HA -0.034 4.429 4.460 0.004 0.000 0.277 101 C C 2.394 177.519 174.990 0.225 0.000 1.262 101 C CA 0.779 59.915 59.018 0.197 0.000 1.733 101 C CB -0.597 27.228 27.740 0.141 0.000 2.010 101 C HN 0.513 nan 8.230 nan 0.000 0.483 102 K N -0.365 120.197 120.400 0.271 0.000 2.057 102 K HA -0.187 4.135 4.320 0.004 0.000 0.207 102 K C 1.944 178.773 176.600 0.381 0.000 1.049 102 K CA 1.712 58.200 56.287 0.335 0.000 0.931 102 K CB -0.424 32.303 32.500 0.377 0.000 0.714 102 K HN 0.655 nan 8.250 nan 0.000 0.440 103 Y N 1.470 121.946 120.300 0.293 0.000 2.097 103 Y HA -0.295 4.257 4.550 0.002 0.000 0.282 103 Y C 2.234 178.122 175.900 -0.020 0.000 1.152 103 Y CA 1.682 59.813 58.100 0.053 0.000 1.136 103 Y CB -0.376 38.157 38.460 0.121 0.000 0.975 103 Y HN 0.049 nan 8.280 nan 0.000 0.498 104 A N -0.850 122.093 122.820 0.205 0.000 1.902 104 A HA -0.222 4.100 4.320 0.004 0.000 0.217 104 A C 2.484 180.148 177.584 0.135 0.000 1.181 104 A CA 1.986 54.141 52.037 0.198 0.000 0.623 104 A CB -1.451 17.745 19.000 0.327 0.000 0.818 104 A HN 0.541 nan 8.150 nan 0.000 0.443 105 S N -0.818 114.944 115.700 0.104 0.000 2.368 105 S HA -0.153 4.320 4.470 0.004 0.000 0.225 105 S C 1.929 176.528 174.600 -0.002 0.000 1.030 105 S CA 1.546 59.794 58.200 0.080 0.000 0.999 105 S CB -0.487 62.769 63.200 0.095 0.000 0.844 105 S HN 0.525 nan 8.310 nan 0.000 0.459 106 L N 1.810 122.961 121.223 -0.119 0.000 1.976 106 L HA -0.021 4.322 4.340 0.004 0.000 0.209 106 L C 2.113 178.853 176.870 -0.217 0.000 1.071 106 L CA 1.796 56.495 54.840 -0.234 0.000 0.746 106 L CB -0.710 41.023 42.059 -0.543 0.000 0.890 106 L HN 0.283 nan 8.230 nan 0.000 0.432 107 I N -0.802 119.536 120.570 -0.387 0.000 2.151 107 I HA -0.335 3.837 4.170 0.004 0.000 0.243 107 I C 2.438 178.309 176.117 -0.409 0.000 1.080 107 I CA 1.925 62.951 61.300 -0.457 0.000 1.339 107 I CB -1.349 36.131 38.000 -0.868 0.000 1.039 107 I HN 0.338 nan 8.210 nan 0.000 0.409 108 Y N 0.330 120.569 120.300 -0.102 0.000 2.503 108 Y HA -0.037 4.516 4.550 0.005 0.000 0.278 108 Y C 2.439 178.314 175.900 -0.042 0.000 1.111 108 Y CA 1.148 59.205 58.100 -0.071 0.000 1.270 108 Y CB -0.214 38.208 38.460 -0.063 0.000 1.063 108 Y HN 0.299 nan 8.280 nan 0.000 0.548 109 T N -4.723 109.885 114.554 0.091 0.000 2.958 109 T HA 0.233 4.585 4.350 0.004 0.000 0.256 109 T C 0.412 175.134 174.700 0.037 0.000 0.983 109 T CA 0.206 62.344 62.100 0.064 0.000 0.924 109 T CB -0.008 68.898 68.868 0.063 0.000 1.136 109 T HN 0.049 nan 8.240 nan 0.000 0.506 110 N N 0.122 118.835 118.700 0.022 0.000 2.609 110 N HA 0.247 4.990 4.740 0.004 0.000 0.251 110 N C -0.505 174.999 175.510 -0.009 0.000 1.526 110 N CA -0.463 52.594 53.050 0.012 0.000 0.931 110 N CB -0.090 38.401 38.487 0.006 0.000 1.460 110 N HN 0.234 nan 8.380 nan 0.000 0.526 111 Y N 0.643 120.876 120.300 -0.111 0.000 2.114 111 Y HA 0.046 4.607 4.550 0.018 0.000 0.284 111 Y C 2.179 178.025 175.900 -0.089 0.000 1.119 111 Y CA 1.867 59.882 58.100 -0.141 0.000 1.108 111 Y CB 0.172 38.529 38.460 -0.173 0.000 0.995 111 Y HN 0.290 nan 8.280 nan 0.000 0.491 112 E N 0.500 120.779 120.200 0.131 0.000 2.051 112 E HA -0.217 4.136 4.350 0.004 0.000 0.192 112 E C 2.151 178.736 176.600 -0.025 0.000 0.991 112 E CA 1.378 57.816 56.400 0.063 0.000 0.799 112 E CB -0.310 29.443 29.700 0.089 0.000 0.748 112 E HN 0.538 nan 8.360 nan 0.000 0.449 113 A N -0.021 122.790 122.820 -0.015 0.000 2.016 113 A HA 0.042 4.365 4.320 0.004 0.000 0.217 113 A C 2.229 179.793 177.584 -0.032 0.000 1.162 113 A CA 1.446 53.473 52.037 -0.016 0.000 0.662 113 A CB -0.350 18.650 19.000 0.000 0.000 0.812 113 A HN 0.359 nan 8.150 nan 0.000 0.450 114 G N -1.043 107.719 108.800 -0.062 0.000 2.921 114 G HA2 0.037 4.000 3.960 0.004 0.000 0.213 114 G HA3 0.037 4.000 3.960 0.004 0.000 0.213 114 G C 1.378 176.237 174.900 -0.067 0.000 1.143 114 G CA 0.627 45.700 45.100 -0.045 0.000 0.764 114 G HN 0.483 nan 8.290 nan 0.000 0.542 115 K N 0.774 121.057 120.400 -0.195 0.000 2.032 115 K HA -0.135 4.188 4.320 0.004 0.000 0.209 115 K C 1.842 178.411 176.600 -0.052 0.000 1.048 115 K CA 1.687 57.829 56.287 -0.241 0.000 0.927 115 K CB -0.045 32.169 32.500 -0.477 0.000 0.712 115 K HN 0.058 nan 8.250 nan 0.000 0.441 116 D N 1.026 121.401 120.400 -0.041 0.000 2.104 116 D HA -0.171 4.471 4.640 0.004 0.000 0.194 116 D C 1.641 177.960 176.300 0.031 0.000 0.994 116 D CA 1.334 55.335 54.000 0.001 0.000 0.830 116 D CB -0.416 40.381 40.800 -0.005 0.000 0.959 116 D HN 0.263 nan 8.370 nan 0.000 0.452 117 D N -0.673 119.749 120.400 0.035 0.000 2.117 117 D HA -0.154 4.489 4.640 0.004 0.000 0.197 117 D C 1.943 178.283 176.300 0.067 0.000 0.987 117 D CA 0.573 54.599 54.000 0.042 0.000 0.829 117 D CB -0.478 40.345 40.800 0.038 0.000 0.961 117 D HN 0.282 nan 8.370 nan 0.000 0.460 118 Y N 1.274 121.564 120.300 -0.017 0.000 2.145 118 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 118 Y C 2.223 178.146 175.900 0.039 0.000 1.145 118 Y CA 1.211 59.318 58.100 0.011 0.000 1.148 118 Y CB -0.239 38.214 38.460 -0.011 0.000 0.981 118 Y HN -0.196 nan 8.280 nan 0.000 0.507 119 V N 0.368 120.412 119.914 0.217 0.000 2.427 119 V HA -0.254 3.868 4.120 0.004 0.000 0.248 119 V C 2.264 178.395 176.094 0.061 0.000 1.051 119 V CA 2.102 64.498 62.300 0.159 0.000 1.048 119 V CB -0.650 31.253 31.823 0.134 0.000 0.666 119 V HN 0.225 nan 8.190 nan 0.000 0.456 120 K N 1.400 121.820 120.400 0.034 0.000 2.097 120 K HA -0.065 4.257 4.320 0.004 0.000 0.206 120 K C 1.945 178.536 176.600 -0.015 0.000 1.049 120 K CA 1.746 58.040 56.287 0.012 0.000 0.933 120 K CB -0.577 31.928 32.500 0.009 0.000 0.717 120 K HN 0.402 nan 8.250 nan 0.000 0.442 121 A N 0.080 122.863 122.820 -0.061 0.000 2.119 121 A HA 0.039 4.361 4.320 0.004 0.000 0.216 121 A C 1.891 179.397 177.584 -0.131 0.000 1.152 121 A CA 0.707 52.682 52.037 -0.103 0.000 0.708 121 A CB -0.471 18.440 19.000 -0.148 0.000 0.805 121 A HN 0.329 nan 8.150 nan 0.000 0.460 122 L N 0.699 121.842 121.223 -0.133 0.000 2.012 122 L HA -0.060 4.282 4.340 0.004 0.000 0.210 122 L C -0.781 176.087 176.870 -0.004 0.000 1.073 122 L CA 2.397 57.171 54.840 -0.110 0.000 0.748 122 L CB -1.185 40.879 42.059 0.007 0.000 0.891 122 L HN 0.153 nan 8.230 nan 0.000 0.431 123 P HA -0.116 nan 4.420 nan 0.000 0.215 123 P C 1.609 179.023 177.300 0.190 0.000 1.153 123 P CA 1.834 65.103 63.100 0.283 0.000 0.853 123 P CB -0.417 31.416 31.700 0.222 0.000 0.788 124 G N -0.462 108.376 108.800 0.063 0.000 2.448 124 G HA2 -0.237 3.726 3.960 0.004 0.000 0.219 124 G HA3 -0.237 3.726 3.960 0.004 0.000 0.219 124 G C 1.540 176.401 174.900 -0.064 0.000 1.127 124 G CA 0.549 45.652 45.100 0.004 0.000 0.766 124 G HN 0.235 nan 8.290 nan 0.000 0.552 125 Q N -0.296 119.451 119.800 -0.088 0.000 2.269 125 Q HA 0.200 4.543 4.340 0.004 0.000 0.201 125 Q C 2.610 178.543 176.000 -0.112 0.000 0.946 125 Q CA 0.454 56.191 55.803 -0.110 0.000 0.877 125 Q CB -0.004 28.658 28.738 -0.126 0.000 0.963 125 Q HN 0.501 nan 8.270 nan 0.000 0.472 126 L N 0.101 121.216 121.223 -0.180 0.000 2.307 126 L HA 0.023 4.365 4.340 0.004 0.000 0.211 126 L C 2.423 178.989 176.870 -0.506 0.000 1.099 126 L CA 0.348 55.016 54.840 -0.286 0.000 0.816 126 L CB -0.238 41.500 42.059 -0.534 0.000 0.952 126 L HN 0.111 nan 8.230 nan 0.000 0.455 127 K N 0.965 121.081 120.400 -0.473 0.000 2.089 127 K HA -0.204 4.118 4.320 0.004 0.000 0.210 127 K C -0.552 175.890 176.600 -0.264 0.000 1.048 127 K CA 1.740 57.858 56.287 -0.281 0.000 0.926 127 K CB -0.748 31.773 32.500 0.034 0.000 0.714 127 K HN 0.163 nan 8.250 nan 0.000 0.448 128 P HA -0.150 nan 4.420 nan 0.000 0.216 128 P C 0.748 177.757 177.300 -0.486 0.000 1.150 128 P CA 1.341 64.162 63.100 -0.465 0.000 0.843 128 P CB -0.055 31.244 31.700 -0.669 0.000 0.787 129 F N -0.372 119.443 119.950 -0.226 0.000 2.206 129 F HA -0.061 4.467 4.527 0.001 0.000 0.298 129 F C 2.466 178.116 175.800 -0.250 0.000 1.090 129 F CA 0.966 58.819 58.000 -0.244 0.000 1.323 129 F CB -1.253 37.583 39.000 -0.274 0.000 1.028 129 F HN -0.060 nan 8.300 nan 0.000 0.492 130 E N 0.487 120.628 120.200 -0.099 0.000 2.077 130 E HA -0.163 4.190 4.350 0.004 0.000 0.193 130 E C 2.071 178.645 176.600 -0.042 0.000 0.989 130 E CA 2.127 58.493 56.400 -0.056 0.000 0.800 130 E CB -0.501 29.223 29.700 0.040 0.000 0.746 130 E HN 0.229 nan 8.360 nan 0.000 0.452 131 T N 0.902 115.416 114.554 -0.067 0.000 2.684 131 T HA -0.150 4.203 4.350 0.004 0.000 0.267 131 T C 1.826 176.484 174.700 -0.070 0.000 1.036 131 T CA 1.503 63.566 62.100 -0.062 0.000 1.148 131 T CB -0.331 68.485 68.868 -0.086 0.000 0.863 131 T HN 0.130 nan 8.240 nan 0.000 0.436 132 L N 0.300 121.468 121.223 -0.092 0.000 2.042 132 L HA -0.076 4.266 4.340 0.004 0.000 0.210 132 L C 2.540 179.366 176.870 -0.073 0.000 1.076 132 L CA 1.137 55.931 54.840 -0.078 0.000 0.749 132 L CB -0.598 41.417 42.059 -0.073 0.000 0.893 132 L HN 0.255 nan 8.230 nan 0.000 0.432 133 L N -0.420 120.745 121.223 -0.096 0.000 2.017 133 L HA -0.222 4.120 4.340 0.004 0.000 0.208 133 L C 2.899 179.735 176.870 -0.057 0.000 1.073 133 L CA 1.688 56.466 54.840 -0.104 0.000 0.745 133 L CB -0.588 41.379 42.059 -0.154 0.000 0.894 133 L HN 0.431 nan 8.230 nan 0.000 0.432 134 S N -0.851 114.825 115.700 -0.041 0.000 2.419 134 S HA -0.246 4.226 4.470 0.004 0.000 0.233 134 S C 1.682 176.268 174.600 -0.023 0.000 1.016 134 S CA 1.049 59.235 58.200 -0.023 0.000 0.974 134 S CB -0.288 62.905 63.200 -0.012 0.000 0.786 134 S HN 0.531 nan 8.310 nan 0.000 0.492 135 Q N 0.666 120.448 119.800 -0.029 0.000 2.319 135 Q HA 0.302 4.644 4.340 0.004 0.000 0.202 135 Q C -0.238 175.751 176.000 -0.019 0.000 0.896 135 Q CA -0.089 55.699 55.803 -0.024 0.000 0.942 135 Q CB 0.103 28.824 28.738 -0.029 0.000 1.083 135 Q HN 0.536 nan 8.270 nan 0.000 0.510 136 N N 0.753 119.441 118.700 -0.021 0.000 2.682 136 N HA 0.076 4.818 4.740 0.004 0.000 0.252 136 N C -1.192 174.312 175.510 -0.009 0.000 1.081 136 N CA -0.149 52.894 53.050 -0.010 0.000 0.844 136 N CB 0.380 38.863 38.487 -0.006 0.000 1.167 136 N HN -0.018 nan 8.380 nan 0.000 0.523 137 Q N 2.063 121.859 119.800 -0.006 0.000 2.453 137 Q HA -0.205 4.137 4.340 0.004 0.000 0.294 137 Q C 0.711 176.701 176.000 -0.016 0.000 1.295 137 Q CA 0.875 56.673 55.803 -0.008 0.000 0.853 137 Q CB -1.691 27.045 28.738 -0.004 0.000 1.193 137 Q HN 0.997 nan 8.270 nan 0.000 0.461 138 G N -1.671 107.120 108.800 -0.015 0.000 2.187 138 G HA2 -0.195 3.768 3.960 0.004 0.000 0.261 138 G HA3 -0.195 3.768 3.960 0.004 0.000 0.261 138 G C 0.773 175.661 174.900 -0.019 0.000 1.000 138 G CA 0.833 45.924 45.100 -0.016 0.000 0.718 138 G HN 1.654 nan 8.290 nan 0.000 0.519 139 G N -1.070 107.713 108.800 -0.027 0.000 2.148 139 G HA2 -0.307 3.655 3.960 0.004 0.000 0.254 139 G HA3 -0.307 3.655 3.960 0.004 0.000 0.254 139 G C 0.932 175.814 174.900 -0.030 0.000 0.981 139 G CA 1.327 46.406 45.100 -0.034 0.000 0.670 139 G HN 0.868 nan 8.290 nan 0.000 0.528 140 K N -0.055 120.318 120.400 -0.046 0.000 2.426 140 K HA 0.106 4.429 4.320 0.004 0.000 0.193 140 K C 2.122 178.631 176.600 -0.151 0.000 1.028 140 K CA 1.367 57.612 56.287 -0.070 0.000 1.047 140 K CB 0.197 32.664 32.500 -0.055 0.000 0.821 140 K HN 0.671 nan 8.250 nan 0.000 0.513 141 T N -1.962 112.482 114.554 -0.184 0.000 2.638 141 T HA 0.290 4.643 4.350 0.004 0.000 0.169 141 T C 0.296 174.632 174.700 -0.607 0.000 0.790 141 T CA -0.398 61.441 62.100 -0.436 0.000 1.151 141 T CB -0.035 68.722 68.868 -0.186 0.000 2.581 141 T HN -0.137 nan 8.240 nan 0.000 0.391 142 F N -0.785 119.204 119.950 0.065 0.000 2.661 142 F HA 0.672 5.201 4.527 0.003 0.000 0.347 142 F C 1.165 176.985 175.800 0.032 0.000 1.086 142 F CA -1.414 56.649 58.000 0.105 0.000 1.016 142 F CB 0.806 39.816 39.000 0.016 0.000 1.368 142 F HN 0.181 nan 8.300 nan 0.000 0.505 143 I N 0.405 121.104 120.570 0.215 0.000 2.439 143 I HA 0.044 4.217 4.170 0.004 0.000 0.251 143 I C 0.000 176.119 176.117 0.003 0.000 1.139 143 I CA 1.250 62.542 61.300 -0.013 0.000 1.438 143 I CB 0.076 38.027 38.000 -0.081 0.000 1.085 143 I HN 0.096 nan 8.210 nan 0.000 0.427 144 V N 1.030 120.963 119.914 0.032 0.000 2.577 144 V HA 0.715 4.837 4.120 0.004 0.000 0.303 144 V C 0.386 176.508 176.094 0.047 0.000 1.042 144 V CA -0.297 62.010 62.300 0.011 0.000 0.872 144 V CB 0.543 32.345 31.823 -0.036 0.000 0.998 144 V HN 0.597 nan 8.190 nan 0.000 0.423 145 G N 5.098 113.930 108.800 0.053 0.000 2.601 145 G HA2 -0.213 3.749 3.960 0.004 0.000 0.252 145 G HA3 -0.213 3.749 3.960 0.004 0.000 0.252 145 G C 0.078 175.061 174.900 0.139 0.000 1.294 145 G CA 0.496 45.636 45.100 0.066 0.000 0.912 145 G HN 1.130 nan 8.290 nan 0.000 0.574 146 D N -0.041 120.439 120.400 0.134 0.000 2.440 146 D HA 0.268 4.910 4.640 0.004 0.000 0.216 146 D C 0.886 177.345 176.300 0.264 0.000 1.150 146 D CA 0.902 55.035 54.000 0.222 0.000 0.832 146 D CB 0.020 40.896 40.800 0.128 0.000 0.992 146 D HN 1.033 nan 8.370 nan 0.000 0.502 147 Q N -0.625 119.196 119.800 0.035 0.000 2.423 147 Q HA 0.445 4.788 4.340 0.004 0.000 0.278 147 Q C -0.691 174.788 176.000 -0.869 0.000 1.097 147 Q CA -1.156 54.435 55.803 -0.354 0.000 0.809 147 Q CB 1.954 30.585 28.738 -0.178 0.000 1.391 147 Q HN 0.096 nan 8.270 nan 0.000 0.428 148 I N 2.316 122.048 120.570 -1.396 0.000 2.692 148 I HA 0.112 4.285 4.170 0.004 0.000 0.284 148 I C -0.360 175.470 176.117 -0.478 0.000 1.159 148 I CA 0.481 61.090 61.300 -1.152 0.000 1.423 148 I CB 0.720 38.170 38.000 -0.918 0.000 1.380 148 I HN 0.926 nan 8.210 nan 0.000 0.580 149 S N 5.310 120.791 115.700 -0.367 0.000 2.671 149 S HA 0.360 4.833 4.470 0.004 0.000 0.299 149 S C 0.598 175.099 174.600 -0.166 0.000 1.116 149 S CA -0.683 57.367 58.200 -0.250 0.000 0.912 149 S CB 1.175 64.160 63.200 -0.357 0.000 1.130 149 S HN 0.645 nan 8.310 nan 0.000 0.501 150 F N 0.136 120.039 119.950 -0.078 0.000 2.250 150 F HA 0.168 4.697 4.527 0.004 0.000 0.301 150 F C 2.177 177.962 175.800 -0.025 0.000 1.077 150 F CA 0.780 58.776 58.000 -0.007 0.000 1.348 150 F CB -1.106 37.788 39.000 -0.176 0.000 1.040 150 F HN 0.638 nan 8.300 nan 0.000 0.509 151 A N 0.783 123.165 122.820 -0.730 0.000 1.972 151 A HA -0.162 4.161 4.320 0.004 0.000 0.219 151 A C 2.039 179.512 177.584 -0.184 0.000 1.169 151 A CA 1.750 53.522 52.037 -0.443 0.000 0.635 151 A CB -0.962 17.715 19.000 -0.539 0.000 0.810 151 A HN 0.486 nan 8.150 nan 0.000 0.446 152 D N -1.029 119.256 120.400 -0.191 0.000 2.097 152 D HA -0.175 4.468 4.640 0.004 0.000 0.195 152 D C 1.686 177.893 176.300 -0.156 0.000 0.989 152 D CA 1.589 55.518 54.000 -0.118 0.000 0.827 152 D CB -0.309 40.355 40.800 -0.226 0.000 0.966 152 D HN 0.611 nan 8.370 nan 0.000 0.456 153 Y N 1.109 121.385 120.300 -0.040 0.000 2.181 153 Y HA -0.151 4.401 4.550 0.004 0.000 0.288 153 Y C 2.320 178.199 175.900 -0.034 0.000 1.146 153 Y CA 0.873 58.946 58.100 -0.045 0.000 1.164 153 Y CB -0.625 37.795 38.460 -0.068 0.000 0.982 153 Y HN -0.053 nan 8.280 nan 0.000 0.515 154 N N 0.433 119.201 118.700 0.112 0.000 2.106 154 N HA -0.151 4.591 4.740 0.004 0.000 0.188 154 N C 1.832 177.326 175.510 -0.027 0.000 1.029 154 N CA 0.970 54.047 53.050 0.044 0.000 0.848 154 N CB -0.521 37.996 38.487 0.051 0.000 1.007 154 N HN 0.288 nan 8.380 nan 0.000 0.423 155 L N 0.494 121.672 121.223 -0.075 0.000 2.012 155 L HA -0.058 4.284 4.340 0.004 0.000 0.210 155 L C 2.137 178.974 176.870 -0.055 0.000 1.073 155 L CA 1.360 56.100 54.840 -0.166 0.000 0.748 155 L CB -1.107 40.834 42.059 -0.198 0.000 0.891 155 L HN 0.264 nan 8.230 nan 0.000 0.431 156 L N -0.110 121.129 121.223 0.026 0.000 2.013 156 L HA -0.265 4.077 4.340 0.004 0.000 0.212 156 L C 2.190 179.075 176.870 0.025 0.000 1.073 156 L CA 2.419 57.271 54.840 0.019 0.000 0.753 156 L CB -1.035 40.993 42.059 -0.051 0.000 0.890 156 L HN 0.539 nan 8.230 nan 0.000 0.432 157 D N -1.133 119.290 120.400 0.039 0.000 2.097 157 D HA -0.250 4.392 4.640 0.004 0.000 0.195 157 D C 2.190 178.492 176.300 0.004 0.000 0.989 157 D CA 1.507 55.538 54.000 0.051 0.000 0.827 157 D CB -0.195 40.644 40.800 0.065 0.000 0.966 157 D HN 0.321 nan 8.370 nan 0.000 0.456 158 L N 0.072 121.278 121.223 -0.028 0.000 2.043 158 L HA -0.136 4.206 4.340 0.004 0.000 0.212 158 L C 2.158 179.077 176.870 0.080 0.000 1.075 158 L CA 1.545 56.375 54.840 -0.018 0.000 0.752 158 L CB -0.389 41.608 42.059 -0.105 0.000 0.891 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 L N -1.547 119.682 121.223 0.010 0.000 2.056 159 L HA -0.210 4.133 4.340 0.004 0.000 0.207 159 L C 2.479 179.403 176.870 0.090 0.000 1.078 159 L CA 1.099 55.967 54.840 0.046 0.000 0.749 159 L CB -0.557 41.520 42.059 0.030 0.000 0.901 159 L HN 0.289 nan 8.230 nan 0.000 0.433 160 L N 0.218 121.480 121.223 0.065 0.000 2.017 160 L HA -0.228 4.114 4.340 0.004 0.000 0.208 160 L C 2.570 179.477 176.870 0.061 0.000 1.073 160 L CA 1.588 56.472 54.840 0.073 0.000 0.745 160 L CB -0.521 41.592 42.059 0.089 0.000 0.894 160 L HN 0.350 nan 8.230 nan 0.000 0.432 161 I N -3.488 117.082 120.570 -0.000 0.000 2.546 161 I HA -0.224 3.948 4.170 0.004 0.000 0.255 161 I C 2.143 178.203 176.117 -0.096 0.000 1.163 161 I CA 1.421 62.666 61.300 -0.093 0.000 1.457 161 I CB -0.608 37.211 38.000 -0.302 0.000 1.092 161 I HN 0.198 nan 8.210 nan 0.000 0.434 162 H N 1.088 120.154 119.070 -0.007 0.000 2.462 162 H HA 0.038 4.594 4.556 0.000 0.000 0.292 162 H C 2.078 177.475 175.328 0.115 0.000 1.049 162 H CA 1.152 57.258 56.048 0.096 0.000 1.334 162 H CB 0.131 29.948 29.762 0.092 0.000 1.404 162 H HN 0.318 nan 8.280 nan 0.000 0.544 163 E N 0.244 120.554 120.200 0.183 0.000 2.204 163 E HA -0.095 4.257 4.350 0.004 0.000 0.194 163 E C 2.233 178.902 176.600 0.114 0.000 0.989 163 E CA 0.513 56.996 56.400 0.140 0.000 0.824 163 E CB 0.070 29.836 29.700 0.111 0.000 0.756 163 E HN 0.298 nan 8.360 nan 0.000 0.477 164 V N 1.151 121.125 119.914 0.099 0.000 2.379 164 V HA -0.210 3.912 4.120 0.004 0.000 0.245 164 V C 2.418 178.573 176.094 0.103 0.000 1.044 164 V CA 1.159 63.511 62.300 0.086 0.000 1.036 164 V CB -0.398 31.466 31.823 0.069 0.000 0.664 164 V HN 0.170 nan 8.190 nan 0.000 0.453 165 L N 0.484 121.783 121.223 0.128 0.000 2.056 165 L HA 0.198 4.541 4.340 0.004 0.000 0.207 165 L C 1.293 178.248 176.870 0.142 0.000 1.078 165 L CA 2.053 56.979 54.840 0.145 0.000 0.749 165 L CB -0.319 41.839 42.059 0.165 0.000 0.901 165 L HN 0.230 nan 8.230 nan 0.000 0.433 166 A N -0.325 122.596 122.820 0.167 0.000 3.030 166 A HA 0.590 4.913 4.320 0.004 0.000 0.335 166 A C -2.548 175.116 177.584 0.133 0.000 1.089 166 A CA -1.209 50.920 52.037 0.154 0.000 0.807 166 A CB -0.283 18.837 19.000 0.199 0.000 1.099 166 A HN 0.078 nan 8.150 nan 0.000 0.474 167 P HA 0.228 nan 4.420 nan 0.000 0.261 167 P C 1.174 178.523 177.300 0.082 0.000 1.183 167 P CA 2.269 65.421 63.100 0.087 0.000 0.761 167 P CB 0.671 32.412 31.700 0.068 0.000 0.785 168 G N 2.542 111.392 108.800 0.083 0.000 2.141 168 G HA2 -0.356 3.607 3.960 0.004 0.000 0.242 168 G HA3 -0.356 3.607 3.960 0.004 0.000 0.242 168 G C 1.088 176.043 174.900 0.091 0.000 0.982 168 G CA 0.145 45.289 45.100 0.073 0.000 0.662 168 G HN 0.691 nan 8.290 nan 0.000 0.527 169 C N -0.717 118.661 119.300 0.130 0.000 2.419 169 C HA 0.327 4.790 4.460 0.004 0.000 0.281 169 C C 2.422 177.557 174.990 0.242 0.000 1.336 169 C CA 1.139 60.262 59.018 0.175 0.000 1.770 169 C CB -1.151 26.712 27.740 0.205 0.000 1.929 169 C HN 0.459 nan 8.230 nan 0.000 0.509 170 L N 1.083 122.432 121.223 0.211 0.000 2.591 170 L HA 0.083 4.426 4.340 0.004 0.000 0.228 170 L C 1.712 178.668 176.870 0.143 0.000 1.133 170 L CA 0.444 55.439 54.840 0.259 0.000 0.880 170 L CB -0.636 41.541 42.059 0.196 0.000 1.033 170 L HN 0.224 nan 8.230 nan 0.000 0.450 171 D N 1.388 121.825 120.400 0.062 0.000 2.182 171 D HA -0.155 4.487 4.640 0.004 0.000 0.201 171 D C 2.114 178.353 176.300 -0.103 0.000 0.986 171 D CA 1.348 55.344 54.000 -0.007 0.000 0.847 171 D CB 0.213 41.006 40.800 -0.013 0.000 0.942 171 D HN 0.315 nan 8.370 nan 0.000 0.467 172 A N -0.649 122.022 122.820 -0.249 0.000 2.208 172 A HA 0.087 4.409 4.320 0.004 0.000 0.209 172 A C 0.097 177.180 177.584 -0.835 0.000 1.161 172 A CA 0.113 51.788 52.037 -0.604 0.000 0.782 172 A CB -0.133 18.341 19.000 -0.876 0.000 0.816 172 A HN 0.081 nan 8.150 nan 0.000 0.477 173 F N -1.077 118.880 119.950 0.011 0.000 2.686 173 F HA 0.362 4.888 4.527 -0.002 0.000 0.365 173 F C -2.188 173.619 175.800 0.012 0.000 1.196 173 F CA -2.347 55.658 58.000 0.009 0.000 1.198 173 F CB 1.401 40.409 39.000 0.014 0.000 1.454 173 F HN -0.043 nan 8.300 nan 0.000 0.539 174 P HA -0.149 nan 4.420 nan 0.000 0.216 174 P C 1.822 179.174 177.300 0.085 0.000 1.150 174 P CA 1.482 64.626 63.100 0.073 0.000 0.837 174 P CB 0.418 32.139 31.700 0.035 0.000 0.786 175 L N -1.707 119.571 121.223 0.090 0.000 2.072 175 L HA -0.115 4.227 4.340 0.004 0.000 0.205 175 L C 2.499 179.418 176.870 0.082 0.000 1.079 175 L CA 1.177 56.055 54.840 0.063 0.000 0.752 175 L CB -0.985 41.090 42.059 0.027 0.000 0.906 175 L HN -0.045 nan 8.230 nan 0.000 0.436 176 L N -0.841 120.438 121.223 0.093 0.000 2.083 176 L HA -0.219 4.123 4.340 0.004 0.000 0.209 176 L C 2.879 179.852 176.870 0.172 0.000 1.083 176 L CA 1.227 56.127 54.840 0.099 0.000 0.752 176 L CB -0.450 41.642 42.059 0.055 0.000 0.899 176 L HN 0.259 nan 8.230 nan 0.000 0.433 177 S N -0.301 115.488 115.700 0.148 0.000 2.348 177 S HA -0.191 4.281 4.470 0.004 0.000 0.221 177 S C 2.119 176.776 174.600 0.094 0.000 1.033 177 S CA 1.350 59.621 58.200 0.117 0.000 1.010 177 S CB -0.098 63.160 63.200 0.097 0.000 0.891 177 S HN 0.446 nan 8.310 nan 0.000 0.442 178 A N -0.087 122.786 122.820 0.088 0.000 1.930 178 A HA -0.034 4.288 4.320 0.004 0.000 0.217 178 A C 2.005 179.628 177.584 0.066 0.000 1.175 178 A CA 1.620 53.692 52.037 0.057 0.000 0.627 178 A CB -1.120 17.905 19.000 0.042 0.000 0.815 178 A HN 0.781 nan 8.150 nan 0.000 0.443 179 Y N 0.664 120.941 120.300 -0.038 0.000 2.128 179 Y HA -0.202 4.350 4.550 0.004 0.000 0.284 179 Y C 2.271 178.139 175.900 -0.053 0.000 1.154 179 Y CA 2.050 60.112 58.100 -0.063 0.000 1.149 179 Y CB -0.371 38.054 38.460 -0.058 0.000 0.976 179 Y HN 0.065 nan 8.280 nan 0.000 0.505 180 V N 0.243 120.162 119.914 0.009 0.000 2.295 180 V HA -0.276 3.846 4.120 0.004 0.000 0.246 180 V C 2.634 178.672 176.094 -0.094 0.000 1.049 180 V CA 1.998 64.252 62.300 -0.077 0.000 1.024 180 V CB -1.588 30.255 31.823 0.034 0.000 0.648 180 V HN 0.639 nan 8.190 nan 0.000 0.447 181 G N -0.555 108.219 108.800 -0.043 0.000 2.418 181 G HA2 -0.308 3.655 3.960 0.004 0.000 0.217 181 G HA3 -0.308 3.655 3.960 0.004 0.000 0.217 181 G C 1.722 176.579 174.900 -0.072 0.000 1.158 181 G CA 1.036 46.111 45.100 -0.041 0.000 0.771 181 G HN 0.435 nan 8.290 nan 0.000 0.545 182 R N -0.657 119.782 120.500 -0.102 0.000 2.070 182 R HA 0.015 4.358 4.340 0.004 0.000 0.233 182 R C 2.501 178.707 176.300 -0.157 0.000 1.137 182 R CA 1.106 57.130 56.100 -0.127 0.000 0.945 182 R CB -0.365 29.845 30.300 -0.150 0.000 0.845 182 R HN 0.298 nan 8.270 nan 0.000 0.430 183 L N 0.399 121.470 121.223 -0.253 0.000 2.093 183 L HA -0.066 4.277 4.340 0.004 0.000 0.208 183 L C 2.309 179.103 176.870 -0.127 0.000 1.085 183 L CA 1.578 56.277 54.840 -0.235 0.000 0.755 183 L CB -0.476 41.325 42.059 -0.430 0.000 0.904 183 L HN 0.114 nan 8.230 nan 0.000 0.435 184 S N -0.647 114.984 115.700 -0.116 0.000 2.442 184 S HA -0.095 4.378 4.470 0.004 0.000 0.236 184 S C 1.968 176.547 174.600 -0.036 0.000 1.007 184 S CA 0.934 59.097 58.200 -0.061 0.000 0.965 184 S CB -0.286 62.883 63.200 -0.053 0.000 0.773 184 S HN 0.483 nan 8.310 nan 0.000 0.504 185 A N 1.108 123.904 122.820 -0.041 0.000 2.178 185 A HA 0.177 4.499 4.320 0.004 0.000 0.211 185 A C 0.876 178.456 177.584 -0.007 0.000 1.157 185 A CA -0.159 51.865 52.037 -0.022 0.000 0.780 185 A CB -0.083 18.901 19.000 -0.027 0.000 0.828 185 A HN 0.337 nan 8.150 nan 0.000 0.476 186 R N 0.627 121.125 120.500 -0.003 0.000 2.486 186 R HA 0.080 4.422 4.340 0.004 0.000 0.303 186 R C -1.798 174.524 176.300 0.035 0.000 0.958 186 R CA -0.940 55.174 56.100 0.024 0.000 1.077 186 R CB 0.107 30.433 30.300 0.043 0.000 0.921 186 R HN 0.177 nan 8.270 nan 0.000 0.406 187 P HA -0.245 nan 4.420 nan 0.000 0.216 187 P C 0.503 177.834 177.300 0.053 0.000 1.157 187 P CA 1.485 64.608 63.100 0.038 0.000 0.880 187 P CB 0.222 31.942 31.700 0.034 0.000 0.791 188 K N -1.285 119.153 120.400 0.062 0.000 2.097 188 K HA -0.115 4.207 4.320 0.004 0.000 0.205 188 K C 1.972 178.637 176.600 0.109 0.000 1.050 188 K CA 0.942 57.277 56.287 0.079 0.000 0.938 188 K CB -0.785 31.756 32.500 0.068 0.000 0.718 188 K HN 0.048 nan 8.250 nan 0.000 0.442 189 L N 1.970 123.252 121.223 0.099 0.000 2.072 189 L HA -0.125 4.218 4.340 0.004 0.000 0.205 189 L C 2.195 179.124 176.870 0.099 0.000 1.079 189 L CA 1.767 56.679 54.840 0.121 0.000 0.752 189 L CB -0.460 41.663 42.059 0.107 0.000 0.906 189 L HN 0.009 nan 8.230 nan 0.000 0.436 190 K N -0.582 119.850 120.400 0.054 0.000 2.044 190 K HA -0.219 4.103 4.320 0.004 0.000 0.210 190 K C 1.970 178.586 176.600 0.027 0.000 1.049 190 K CA 1.663 57.963 56.287 0.022 0.000 0.927 190 K CB -0.266 32.244 32.500 0.016 0.000 0.713 190 K HN 0.423 nan 8.250 nan 0.000 0.443 191 A N 0.647 123.504 122.820 0.061 0.000 1.902 191 A HA -0.170 4.153 4.320 0.004 0.000 0.217 191 A C 2.015 179.653 177.584 0.090 0.000 1.181 191 A CA 1.449 53.526 52.037 0.067 0.000 0.623 191 A CB -0.824 18.224 19.000 0.080 0.000 0.818 191 A HN 0.541 nan 8.150 nan 0.000 0.443 192 F N 0.642 120.586 119.950 -0.010 0.000 2.102 192 F HA -0.117 4.412 4.527 0.003 0.000 0.298 192 F C 1.874 177.619 175.800 -0.092 0.000 1.105 192 F CA 1.689 59.686 58.000 -0.005 0.000 1.239 192 F CB -0.356 38.659 39.000 0.025 0.000 0.991 192 F HN 0.129 nan 8.300 nan 0.000 0.474 193 L N -0.120 120.927 121.223 -0.294 0.000 2.191 193 L HA -0.178 4.165 4.340 0.004 0.000 0.212 193 L C 2.497 179.212 176.870 -0.258 0.000 1.103 193 L CA 1.104 55.586 54.840 -0.595 0.000 0.769 193 L CB -0.983 40.844 42.059 -0.387 0.000 0.908 193 L HN 0.283 nan 8.230 nan 0.000 0.438 194 A N -0.736 122.009 122.820 -0.126 0.000 2.178 194 A HA 0.053 4.375 4.320 0.004 0.000 0.211 194 A C 1.300 178.865 177.584 -0.032 0.000 1.157 194 A CA 0.372 52.385 52.037 -0.041 0.000 0.780 194 A CB -0.208 18.781 19.000 -0.018 0.000 0.828 194 A HN 0.404 nan 8.150 nan 0.000 0.476 195 S N -0.410 115.244 115.700 -0.076 0.000 2.584 195 S HA 0.367 4.839 4.470 0.004 0.000 0.273 195 S C -1.729 172.848 174.600 -0.037 0.000 1.311 195 S CA -0.972 57.197 58.200 -0.052 0.000 1.034 195 S CB 1.035 64.203 63.200 -0.054 0.000 0.939 195 S HN 0.028 nan 8.310 nan 0.000 0.513 196 P HA -0.167 nan 4.420 nan 0.000 0.216 196 P C 1.373 178.667 177.300 -0.011 0.000 1.150 196 P CA 1.390 64.485 63.100 -0.009 0.000 0.843 196 P CB 0.014 31.712 31.700 -0.003 0.000 0.787 197 E N -1.994 118.201 120.200 -0.009 0.000 2.130 197 E HA -0.256 4.096 4.350 0.004 0.000 0.196 197 E C 1.763 178.370 176.600 0.013 0.000 0.998 197 E CA 1.155 57.570 56.400 0.025 0.000 0.806 197 E CB -0.317 29.429 29.700 0.075 0.000 0.738 197 E HN 0.294 nan 8.360 nan 0.000 0.459 198 Y N -0.733 119.405 120.300 -0.269 0.000 2.314 198 Y HA 0.007 4.559 4.550 0.003 0.000 0.294 198 Y C 1.981 177.798 175.900 -0.139 0.000 1.139 198 Y CA 0.696 58.617 58.100 -0.298 0.000 1.162 198 Y CB -0.003 38.045 38.460 -0.686 0.000 1.121 198 Y HN -0.149 nan 8.280 nan 0.000 0.529 199 V N 1.428 121.348 119.914 0.010 0.000 2.407 199 V HA -0.281 3.841 4.120 0.004 0.000 0.248 199 V C 1.321 177.370 176.094 -0.076 0.000 1.055 199 V CA 2.113 64.402 62.300 -0.018 0.000 1.049 199 V CB -0.655 31.191 31.823 0.039 0.000 0.662 199 V HN 0.452 nan 8.190 nan 0.000 0.455 200 N N -0.008 118.659 118.700 -0.056 0.000 2.461 200 N HA 0.138 4.880 4.740 0.004 0.000 0.188 200 N C 0.241 175.720 175.510 -0.052 0.000 1.134 200 N CA 0.338 53.362 53.050 -0.043 0.000 0.878 200 N CB -0.115 38.360 38.487 -0.020 0.000 0.972 200 N HN 0.408 nan 8.380 nan 0.000 0.456 201 L N 2.136 123.305 121.223 -0.090 0.000 2.307 201 L HA 0.397 4.740 4.340 0.004 0.000 0.282 201 L C -2.004 174.800 176.870 -0.110 0.000 1.051 201 L CA -1.830 52.963 54.840 -0.079 0.000 0.804 201 L CB 1.286 43.308 42.059 -0.062 0.000 1.197 201 L HN -0.159 nan 8.230 nan 0.000 0.431 202 P HA 0.169 nan 4.420 nan 0.000 0.274 202 P C 0.821 178.088 177.300 -0.055 0.000 1.237 202 P CA -0.318 62.743 63.100 -0.065 0.000 0.793 202 P CB 1.396 33.067 31.700 -0.048 0.000 0.977 203 I N -0.200 120.341 120.570 -0.048 0.000 2.226 203 I HA -0.154 4.019 4.170 0.004 0.000 0.245 203 I C 1.199 177.353 176.117 0.063 0.000 1.100 203 I CA 1.530 62.828 61.300 -0.004 0.000 1.374 203 I CB -0.340 37.670 38.000 0.017 0.000 1.057 203 I HN 0.376 nan 8.210 nan 0.000 0.413 204 N N -0.337 118.379 118.700 0.028 0.000 2.545 204 N HA 0.281 5.023 4.740 0.004 0.000 0.289 204 N C 0.527 176.064 175.510 0.045 0.000 1.279 204 N CA -0.100 52.986 53.050 0.061 0.000 0.824 204 N CB 1.310 39.718 38.487 -0.131 0.000 1.395 204 N HN -0.016 nan 8.380 nan 0.000 0.526 205 G N -0.449 108.447 108.800 0.161 0.000 3.042 205 G HA2 -0.099 3.864 3.960 0.004 0.000 0.212 205 G HA3 -0.099 3.864 3.960 0.004 0.000 0.212 205 G C 0.576 175.493 174.900 0.029 0.000 1.166 205 G CA 0.017 45.147 45.100 0.050 0.000 0.767 205 G HN 0.623 nan 8.290 nan 0.000 0.546 206 N N -0.813 117.890 118.700 0.004 0.000 2.197 206 N HA 0.185 4.927 4.740 0.004 0.000 0.228 206 N C 1.286 176.709 175.510 -0.145 0.000 1.212 206 N CA 0.111 53.123 53.050 -0.063 0.000 0.883 206 N CB 0.052 38.510 38.487 -0.048 0.000 1.107 206 N HN 0.248 nan 8.380 nan 0.000 0.519 207 G N 0.475 109.188 108.800 -0.144 0.000 2.153 207 G HA2 -0.317 3.645 3.960 0.004 0.000 0.252 207 G HA3 -0.317 3.645 3.960 0.004 0.000 0.252 207 G C -0.416 174.345 174.900 -0.233 0.000 0.994 207 G CA 0.492 45.499 45.100 -0.155 0.000 0.698 207 G HN 0.500 nan 8.290 nan 0.000 0.521 208 K N 0.088 120.291 120.400 -0.329 0.000 2.156 208 K HA 0.664 4.986 4.320 0.004 0.000 0.254 208 K C 0.396 176.775 176.600 -0.368 0.000 0.950 208 K CA -0.453 55.533 56.287 -0.503 0.000 0.849 208 K CB 1.471 33.510 32.500 -0.767 0.000 1.100 208 K HN 0.638 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.624 119.800 -0.294 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481