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 1tev_1_A DATA FIRST_RESID 3 DATA SEQUENCE PLVVFVLGGP GAGKGTQCAR IVEKYGYTHL SAGELLRDER KNPDSQYGEL DATA SEQUENCE IEKYIKEGKI VPVEITISLL KREMDQTMAA NAQKNKFLID GFPRNQDNLQ DATA SEQUENCE GWNKTMDGKA DVSFVLFFDC NNEICIERCL ERGKSSGRSD DNRESLEKRI DATA SEQUENCE QTYLQSTKPI IDLYEEMGKV KKIDASKSVD EVFDEVVQIF DKEG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.393 177.300 0.154 0.000 1.155 3 P CA 0.000 63.200 63.100 0.167 0.000 0.800 3 P CB 0.000 31.776 31.700 0.126 0.000 0.726 4 L N 1.617 122.938 121.223 0.164 0.000 2.317 4 L HA 0.827 5.167 4.340 -0.000 0.000 0.281 4 L C -0.319 176.632 176.870 0.137 0.000 1.024 4 L CA -1.200 53.694 54.840 0.090 0.000 0.810 4 L CB 2.109 44.172 42.059 0.006 0.000 1.240 4 L HN 0.093 nan 8.230 nan 0.000 0.427 5 V N 3.490 123.421 119.914 0.028 0.000 2.604 5 V HA 0.475 4.595 4.120 -0.000 0.000 0.305 5 V C -0.323 175.592 176.094 -0.299 0.000 1.043 5 V CA -0.627 61.634 62.300 -0.066 0.000 0.888 5 V CB 2.680 34.382 31.823 -0.202 0.000 0.995 5 V HN 0.417 nan 8.190 nan 0.000 0.429 6 V N 4.984 124.757 119.914 -0.235 0.000 2.448 6 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 6 V C -0.681 175.284 176.094 -0.215 0.000 1.025 6 V CA -0.572 61.472 62.300 -0.427 0.000 0.859 6 V CB 1.528 33.069 31.823 -0.471 0.000 0.988 6 V HN 0.616 nan 8.190 nan 0.000 0.431 7 F N 3.778 123.615 119.950 -0.189 0.000 2.396 7 F HA 0.516 5.043 4.527 -0.000 0.000 0.343 7 F C 0.329 176.123 175.800 -0.009 0.000 1.104 7 F CA -0.804 57.129 58.000 -0.112 0.000 1.161 7 F CB 1.538 40.407 39.000 -0.219 0.000 1.146 7 F HN 0.133 nan 8.300 nan 0.000 0.522 8 V N 5.696 125.796 119.914 0.310 0.000 2.357 8 V HA 0.472 4.591 4.120 -0.000 0.000 0.284 8 V C -0.187 176.107 176.094 0.333 0.000 1.018 8 V CA -0.644 61.856 62.300 0.333 0.000 0.841 8 V CB 1.353 33.387 31.823 0.353 0.000 0.991 8 V HN 0.510 nan 8.190 nan 0.000 0.437 9 L N 4.054 125.520 121.223 0.406 0.000 2.341 9 L HA 1.062 5.402 4.340 -0.000 0.000 0.267 9 L C 0.314 177.555 176.870 0.617 0.000 1.009 9 L CA -0.565 54.551 54.840 0.460 0.000 0.819 9 L CB 2.308 44.571 42.059 0.341 0.000 1.323 9 L HN 0.811 nan 8.230 nan 0.000 0.425 10 G N 0.214 109.359 108.800 0.575 0.000 2.318 10 G HA2 0.384 4.344 3.960 -0.000 0.000 0.302 10 G HA3 0.384 4.344 3.960 -0.000 0.000 0.302 10 G C -0.732 174.021 174.900 -0.245 0.000 1.633 10 G CA -0.377 44.947 45.100 0.373 0.000 0.965 10 G HN 0.861 nan 8.290 nan 0.000 0.698 11 G N 0.666 109.287 108.800 -0.299 0.000 2.653 11 G HA2 0.699 4.659 3.960 -0.000 0.000 0.265 11 G HA3 0.699 4.659 3.960 -0.000 0.000 0.265 11 G C -2.005 172.709 174.900 -0.310 0.000 1.237 11 G CA -0.878 43.872 45.100 -0.584 0.000 0.946 11 G HN 0.597 nan 8.290 nan 0.000 0.522 12 P HA 0.172 nan 4.420 nan 0.000 0.268 12 P C 0.778 178.018 177.300 -0.101 0.000 1.205 12 P CA 1.193 64.203 63.100 -0.149 0.000 0.771 12 P CB 1.011 32.647 31.700 -0.106 0.000 0.858 13 G N 2.203 110.947 108.800 -0.093 0.000 2.179 13 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 13 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 13 G C 0.941 175.793 174.900 -0.080 0.000 0.977 13 G CA 0.310 45.366 45.100 -0.074 0.000 0.641 13 G HN 0.740 nan 8.290 nan 0.000 0.533 14 A N -0.062 122.698 122.820 -0.101 0.000 2.208 14 A HA 0.551 4.871 4.320 -0.000 0.000 0.209 14 A C 2.538 180.027 177.584 -0.159 0.000 1.161 14 A CA 1.906 53.891 52.037 -0.086 0.000 0.782 14 A CB -0.435 18.538 19.000 -0.044 0.000 0.816 14 A HN 2.465 nan 8.150 nan 0.000 0.477 15 G N -0.548 108.121 108.800 -0.218 0.000 2.131 15 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 15 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 15 G C 0.843 175.429 174.900 -0.522 0.000 0.990 15 G CA 0.694 45.622 45.100 -0.287 0.000 0.671 15 G HN 0.502 nan 8.290 nan 0.000 0.521 16 K N 0.084 120.137 120.400 -0.577 0.000 2.032 16 K HA -0.041 4.279 4.320 -0.000 0.000 0.209 16 K C 2.846 179.220 176.600 -0.377 0.000 1.048 16 K CA 1.607 57.516 56.287 -0.630 0.000 0.927 16 K CB -0.462 31.862 32.500 -0.294 0.000 0.712 16 K HN 0.427 nan 8.250 nan 0.000 0.441 17 G N 0.831 109.483 108.800 -0.247 0.000 2.491 17 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 17 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 17 G C 1.493 176.265 174.900 -0.214 0.000 1.180 17 G CA 1.724 46.715 45.100 -0.182 0.000 0.774 17 G HN 0.281 nan 8.290 nan 0.000 0.562 18 T N 0.876 115.304 114.554 -0.209 0.000 2.746 18 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 18 T C 2.421 176.985 174.700 -0.227 0.000 1.039 18 T CA 1.478 63.459 62.100 -0.199 0.000 1.142 18 T CB -0.178 68.588 68.868 -0.169 0.000 0.866 18 T HN 0.190 nan 8.240 nan 0.000 0.444 19 Q N 0.313 119.978 119.800 -0.226 0.000 2.172 19 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 19 Q C 2.740 178.660 176.000 -0.134 0.000 0.964 19 Q CA 0.765 56.497 55.803 -0.118 0.000 0.855 19 Q CB -1.042 27.706 28.738 0.017 0.000 0.918 19 Q HN 0.557 nan 8.270 nan 0.000 0.444 20 C N 0.712 119.877 119.300 -0.225 0.000 2.446 20 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 20 C C 2.857 177.668 174.990 -0.298 0.000 1.275 20 C CA 0.681 59.515 59.018 -0.306 0.000 1.727 20 C CB -1.130 26.230 27.740 -0.633 0.000 2.010 20 C HN 0.587 nan 8.230 nan 0.000 0.486 21 A N 0.510 123.162 122.820 -0.280 0.000 1.902 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 21 A C 2.157 179.624 177.584 -0.196 0.000 1.181 21 A CA 1.659 53.576 52.037 -0.201 0.000 0.623 21 A CB -0.495 18.398 19.000 -0.177 0.000 0.818 21 A HN 0.600 nan 8.150 nan 0.000 0.443 22 R N -0.530 119.806 120.500 -0.273 0.000 2.081 22 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 22 R C 1.883 178.101 176.300 -0.137 0.000 1.131 22 R CA 1.632 57.493 56.100 -0.399 0.000 0.960 22 R CB -0.424 29.337 30.300 -0.898 0.000 0.856 22 R HN 0.618 nan 8.270 nan 0.000 0.436 23 I N -0.441 120.092 120.570 -0.062 0.000 2.439 23 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 23 I C 1.868 177.997 176.117 0.021 0.000 1.139 23 I CA 0.736 62.015 61.300 -0.035 0.000 1.438 23 I CB -0.029 37.739 38.000 -0.385 0.000 1.085 23 I HN -0.010 nan 8.210 nan 0.000 0.427 24 V N 0.397 120.305 119.914 -0.009 0.000 2.358 24 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 24 V C 2.552 178.668 176.094 0.037 0.000 1.047 24 V CA 1.694 64.028 62.300 0.058 0.000 1.035 24 V CB -0.527 31.317 31.823 0.034 0.000 0.658 24 V HN 0.402 nan 8.190 nan 0.000 0.452 25 E N 0.438 120.623 120.200 -0.024 0.000 2.017 25 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 25 E C 2.308 178.870 176.600 -0.063 0.000 0.997 25 E CA 1.817 58.190 56.400 -0.046 0.000 0.804 25 E CB -0.116 29.534 29.700 -0.084 0.000 0.757 25 E HN 0.546 nan 8.360 nan 0.000 0.448 26 K N -0.975 119.355 120.400 -0.117 0.000 2.062 26 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 26 K C 1.602 177.958 176.600 -0.407 0.000 1.051 26 K CA 1.171 57.269 56.287 -0.314 0.000 0.941 26 K CB -0.018 32.197 32.500 -0.475 0.000 0.719 26 K HN 0.087 nan 8.250 nan 0.000 0.440 27 Y N -0.938 119.415 120.300 0.089 0.000 2.467 27 Y HA 0.286 4.836 4.550 -0.000 0.000 0.250 27 Y C 1.067 177.083 175.900 0.193 0.000 1.155 27 Y CA 0.091 58.296 58.100 0.176 0.000 1.249 27 Y CB 1.119 39.732 38.460 0.256 0.000 1.146 27 Y HN 0.248 nan 8.280 nan 0.000 0.524 28 G N -0.202 108.729 108.800 0.219 0.000 2.179 28 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 28 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 28 G C -0.210 174.751 174.900 0.102 0.000 1.010 28 G CA -0.154 45.019 45.100 0.120 0.000 0.736 28 G HN 0.283 nan 8.290 nan 0.000 0.513 29 Y N 0.565 120.882 120.300 0.028 0.000 2.457 29 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 29 Y C 1.528 177.399 175.900 -0.048 0.000 1.240 29 Y CA 0.707 58.788 58.100 -0.032 0.000 1.437 29 Y CB 0.803 39.286 38.460 0.038 0.000 1.328 29 Y HN 0.088 nan 8.280 nan 0.000 0.588 30 T N 3.022 117.571 114.554 -0.009 0.000 2.767 30 T HA 0.102 4.452 4.350 -0.000 0.000 0.284 30 T C -0.653 174.227 174.700 0.299 0.000 0.973 30 T CA -0.597 61.562 62.100 0.099 0.000 0.996 30 T CB -0.030 68.856 68.868 0.030 0.000 0.927 30 T HN 0.538 nan 8.240 nan 0.000 0.456 31 H N 4.575 123.749 119.070 0.174 0.000 2.668 31 H HA 0.404 4.960 4.556 -0.000 0.000 0.303 31 H C -0.911 174.524 175.328 0.178 0.000 1.074 31 H CA -0.640 55.512 56.048 0.174 0.000 1.406 31 H CB 0.445 30.272 29.762 0.107 0.000 1.442 31 H HN 0.428 nan 8.280 nan 0.000 0.482 32 L N 4.374 125.554 121.223 -0.070 0.000 2.296 32 L HA 0.240 4.580 4.340 -0.000 0.000 0.286 32 L C -0.036 176.661 176.870 -0.288 0.000 1.023 32 L CA -0.655 54.106 54.840 -0.132 0.000 0.812 32 L CB 1.835 43.913 42.059 0.030 0.000 1.223 32 L HN 0.539 nan 8.230 nan 0.000 0.421 33 S N 1.524 117.069 115.700 -0.258 0.000 2.438 33 S HA 0.376 4.846 4.470 -0.000 0.000 0.316 33 S C 0.892 175.467 174.600 -0.042 0.000 1.084 33 S CA -0.423 57.688 58.200 -0.148 0.000 1.107 33 S CB 1.821 64.951 63.200 -0.118 0.000 0.981 33 S HN 0.767 nan 8.310 nan 0.000 0.466 34 A N 3.767 126.591 122.820 0.008 0.000 1.898 34 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 34 A C 2.156 179.755 177.584 0.025 0.000 1.181 34 A CA 1.696 53.746 52.037 0.021 0.000 0.620 34 A CB -1.177 17.870 19.000 0.078 0.000 0.819 34 A HN 0.836 nan 8.150 nan 0.000 0.442 35 G N -0.441 108.381 108.800 0.037 0.000 2.440 35 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 35 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 35 G C 1.524 176.437 174.900 0.022 0.000 1.154 35 G CA 1.140 46.260 45.100 0.033 0.000 0.767 35 G HN 0.628 nan 8.290 nan 0.000 0.552 36 E N 0.185 120.393 120.200 0.013 0.000 2.170 36 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 36 E C 2.509 179.117 176.600 0.013 0.000 0.981 36 E CA 0.122 56.529 56.400 0.012 0.000 0.830 36 E CB -0.141 29.564 29.700 0.008 0.000 0.775 36 E HN 0.453 nan 8.360 nan 0.000 0.470 37 L N 0.692 121.920 121.223 0.008 0.000 2.093 37 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 37 L C 2.704 179.590 176.870 0.027 0.000 1.085 37 L CA 0.525 55.374 54.840 0.015 0.000 0.755 37 L CB -0.373 41.691 42.059 0.007 0.000 0.904 37 L HN 0.217 nan 8.230 nan 0.000 0.435 38 L N 0.202 121.438 121.223 0.022 0.000 2.056 38 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 38 L C 2.766 179.657 176.870 0.035 0.000 1.078 38 L CA 1.650 56.506 54.840 0.028 0.000 0.749 38 L CB -0.653 41.416 42.059 0.016 0.000 0.901 38 L HN 0.154 nan 8.230 nan 0.000 0.433 39 R N -0.633 119.884 120.500 0.029 0.000 2.091 39 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 39 R C 1.769 178.088 176.300 0.031 0.000 1.136 39 R CA 2.000 58.117 56.100 0.029 0.000 0.959 39 R CB -0.453 29.861 30.300 0.024 0.000 0.856 39 R HN 0.397 nan 8.270 nan 0.000 0.437 40 D N 0.226 120.644 120.400 0.030 0.000 2.178 40 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 40 D C 1.743 178.065 176.300 0.037 0.000 0.974 40 D CA 1.067 55.085 54.000 0.030 0.000 0.841 40 D CB -0.118 40.698 40.800 0.026 0.000 0.953 40 D HN 0.316 nan 8.370 nan 0.000 0.478 41 E N 0.868 121.099 120.200 0.050 0.000 2.106 41 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 41 E C 2.013 178.653 176.600 0.067 0.000 0.984 41 E CA 0.731 57.173 56.400 0.070 0.000 0.806 41 E CB 0.058 29.825 29.700 0.112 0.000 0.750 41 E HN 0.099 nan 8.360 nan 0.000 0.458 42 R N 0.143 120.679 120.500 0.060 0.000 2.092 42 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 42 R C 1.879 178.204 176.300 0.043 0.000 1.119 42 R CA 1.372 57.505 56.100 0.056 0.000 0.970 42 R CB 0.040 30.370 30.300 0.050 0.000 0.864 42 R HN 0.026 nan 8.270 nan 0.000 0.440 43 K N -0.122 120.299 120.400 0.035 0.000 2.167 43 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 43 K C 0.105 176.718 176.600 0.023 0.000 1.052 43 K CA 0.494 56.797 56.287 0.026 0.000 0.956 43 K CB 0.024 32.538 32.500 0.023 0.000 0.735 43 K HN 0.126 nan 8.250 nan 0.000 0.451 44 N N 1.917 120.631 118.700 0.023 0.000 2.399 44 N HA 0.006 4.746 4.740 -0.000 0.000 0.259 44 N C -2.021 173.500 175.510 0.020 0.000 1.160 44 N CA -1.167 51.894 53.050 0.017 0.000 0.946 44 N CB 1.261 39.757 38.487 0.014 0.000 1.156 44 N HN -0.022 nan 8.380 nan 0.000 0.489 45 P HA -0.016 nan 4.420 nan 0.000 0.231 45 P C -0.016 177.288 177.300 0.007 0.000 1.168 45 P CA 0.655 63.765 63.100 0.016 0.000 0.779 45 P CB 0.253 31.962 31.700 0.015 0.000 0.844 46 D N 0.438 120.839 120.400 0.002 0.000 2.254 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 46 D C 1.071 177.359 176.300 -0.020 0.000 0.998 46 D CA 1.117 55.113 54.000 -0.008 0.000 0.885 46 D CB -1.073 39.723 40.800 -0.007 0.000 0.915 46 D HN 0.297 nan 8.370 nan 0.000 0.460 47 S N -1.018 114.672 115.700 -0.017 0.000 2.655 47 S HA 0.098 4.568 4.470 -0.000 0.000 0.265 47 S C 1.194 175.742 174.600 -0.088 0.000 1.240 47 S CA -0.786 57.391 58.200 -0.039 0.000 0.986 47 S CB 1.618 64.812 63.200 -0.010 0.000 0.985 47 S HN 0.161 nan 8.310 nan 0.000 0.562 48 Q N -0.444 119.244 119.800 -0.187 0.000 2.061 48 Q HA -0.160 4.179 4.340 -0.000 0.000 0.204 48 Q C 0.591 176.356 176.000 -0.392 0.000 0.984 48 Q CA 1.892 57.455 55.803 -0.400 0.000 0.846 48 Q CB -0.220 28.092 28.738 -0.710 0.000 0.902 48 Q HN 0.892 nan 8.270 nan 0.000 0.421 49 Y N -1.729 118.581 120.300 0.018 0.000 2.481 49 Y HA 0.335 4.885 4.550 -0.000 0.000 0.247 49 Y C 1.678 177.601 175.900 0.038 0.000 1.151 49 Y CA 0.016 58.134 58.100 0.030 0.000 1.238 49 Y CB 0.029 38.507 38.460 0.030 0.000 1.179 49 Y HN 0.171 nan 8.280 nan 0.000 0.524 50 G N 0.419 109.294 108.800 0.125 0.000 2.446 50 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 50 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 50 G C 1.589 176.542 174.900 0.087 0.000 1.168 50 G CA 0.944 46.100 45.100 0.094 0.000 0.771 50 G HN 0.346 nan 8.290 nan 0.000 0.551 51 E N -0.355 119.887 120.200 0.070 0.000 2.204 51 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 51 E C 2.414 179.055 176.600 0.067 0.000 0.989 51 E CA 0.482 56.914 56.400 0.054 0.000 0.824 51 E CB -0.079 29.640 29.700 0.032 0.000 0.756 51 E HN 0.368 nan 8.360 nan 0.000 0.477 52 L N 0.966 122.259 121.223 0.116 0.000 2.072 52 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 52 L C 2.054 179.040 176.870 0.195 0.000 1.079 52 L CA 1.320 56.243 54.840 0.138 0.000 0.752 52 L CB -0.264 41.927 42.059 0.220 0.000 0.906 52 L HN 0.030 nan 8.230 nan 0.000 0.436 53 I N -0.218 120.479 120.570 0.212 0.000 2.286 53 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 53 I C 2.491 178.710 176.117 0.171 0.000 1.115 53 I CA 1.620 63.054 61.300 0.223 0.000 1.392 53 I CB -0.391 37.696 38.000 0.145 0.000 1.065 53 I HN 0.456 nan 8.210 nan 0.000 0.418 54 E N 1.567 121.829 120.200 0.103 0.000 2.118 54 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 54 E C 2.075 178.694 176.600 0.032 0.000 0.992 54 E CA 1.271 57.707 56.400 0.060 0.000 0.804 54 E CB 0.134 29.857 29.700 0.039 0.000 0.741 54 E HN 0.366 nan 8.360 nan 0.000 0.458 55 K N -0.185 120.209 120.400 -0.010 0.000 2.025 55 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 55 K C 2.153 178.675 176.600 -0.131 0.000 1.049 55 K CA 1.444 57.664 56.287 -0.111 0.000 0.933 55 K CB -0.566 31.802 32.500 -0.222 0.000 0.714 55 K HN 0.292 nan 8.250 nan 0.000 0.438 56 Y N 1.631 121.940 120.300 0.015 0.000 2.128 56 Y HA -0.205 4.344 4.550 -0.000 0.000 0.284 56 Y C 2.407 178.314 175.900 0.012 0.000 1.154 56 Y CA 0.814 58.921 58.100 0.011 0.000 1.149 56 Y CB -0.476 37.990 38.460 0.009 0.000 0.976 56 Y HN -0.056 nan 8.280 nan 0.000 0.505 57 I N 0.365 121.032 120.570 0.162 0.000 2.118 57 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 57 I C 2.203 178.355 176.117 0.058 0.000 1.070 57 I CA 1.543 62.899 61.300 0.092 0.000 1.327 57 I CB -1.198 36.844 38.000 0.071 0.000 1.034 57 I HN 0.215 nan 8.210 nan 0.000 0.405 58 K N 0.740 121.161 120.400 0.036 0.000 2.103 58 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 58 K C 1.777 178.386 176.600 0.014 0.000 1.048 58 K CA 1.254 57.550 56.287 0.016 0.000 0.930 58 K CB -0.271 32.227 32.500 -0.003 0.000 0.716 58 K HN 0.533 nan 8.250 nan 0.000 0.444 59 E N -0.540 119.670 120.200 0.017 0.000 2.502 59 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 59 E C 0.574 177.199 176.600 0.042 0.000 1.062 59 E CA 0.256 56.668 56.400 0.020 0.000 0.867 59 E CB 0.129 29.834 29.700 0.009 0.000 0.888 59 E HN 0.422 nan 8.360 nan 0.000 0.510 60 G N 2.392 111.224 108.800 0.052 0.000 2.246 60 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.273 60 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.273 60 G C -0.062 174.877 174.900 0.065 0.000 1.055 60 G CA 0.686 45.816 45.100 0.050 0.000 0.851 60 G HN 0.175 nan 8.290 nan 0.000 0.500 61 K N -0.643 119.819 120.400 0.104 0.000 2.318 61 K HA 0.707 5.026 4.320 -0.000 0.000 0.249 61 K C 0.430 177.089 176.600 0.099 0.000 0.942 61 K CA -1.227 55.138 56.287 0.129 0.000 0.808 61 K CB 1.557 34.196 32.500 0.232 0.000 1.189 61 K HN 0.231 nan 8.250 nan 0.000 0.428 62 I N 3.448 124.035 120.570 0.028 0.000 2.588 62 I HA 0.069 4.239 4.170 -0.000 0.000 0.283 62 I C -0.454 175.542 176.117 -0.202 0.000 1.119 62 I CA -0.511 60.761 61.300 -0.047 0.000 1.419 62 I CB 0.883 38.858 38.000 -0.043 0.000 1.394 62 I HN 0.275 nan 8.210 nan 0.000 0.562 63 V N 10.032 129.807 119.914 -0.232 0.000 2.485 63 V HA 0.117 4.237 4.120 -0.000 0.000 0.287 63 V C -1.719 174.151 176.094 -0.372 0.000 1.022 63 V CA -1.026 61.014 62.300 -0.433 0.000 1.067 63 V CB 0.033 31.733 31.823 -0.206 0.000 0.967 63 V HN 0.699 nan 8.190 nan 0.000 0.479 64 P HA 0.044 nan 4.420 nan 0.000 0.268 64 P C 0.935 178.137 177.300 -0.165 0.000 1.205 64 P CA 0.071 63.008 63.100 -0.271 0.000 0.771 64 P CB 1.178 32.721 31.700 -0.262 0.000 0.858 65 V N 2.583 122.456 119.914 -0.068 0.000 2.568 65 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 65 V C 2.053 178.126 176.094 -0.034 0.000 1.072 65 V CA 2.122 64.428 62.300 0.011 0.000 1.084 65 V CB -0.998 30.898 31.823 0.121 0.000 0.676 65 V HN 0.499 nan 8.190 nan 0.000 0.469 66 E N 0.165 120.324 120.200 -0.067 0.000 2.130 66 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 66 E C 1.911 178.399 176.600 -0.187 0.000 0.998 66 E CA 2.009 58.350 56.400 -0.098 0.000 0.806 66 E CB -0.316 29.334 29.700 -0.084 0.000 0.738 66 E HN 0.701 nan 8.360 nan 0.000 0.459 67 I N 0.110 120.533 120.570 -0.246 0.000 2.202 67 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 67 I C 2.148 178.096 176.117 -0.281 0.000 1.091 67 I CA 1.208 62.273 61.300 -0.392 0.000 1.368 67 I CB -0.330 37.458 38.000 -0.352 0.000 1.058 67 I HN 0.108 nan 8.210 nan 0.000 0.410 68 T N 1.174 115.621 114.554 -0.177 0.000 2.746 68 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 68 T C 1.890 176.469 174.700 -0.202 0.000 1.039 68 T CA 1.408 63.419 62.100 -0.149 0.000 1.142 68 T CB -0.226 68.584 68.868 -0.096 0.000 0.866 68 T HN 0.235 nan 8.240 nan 0.000 0.444 69 I N 0.955 121.405 120.570 -0.200 0.000 2.252 69 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 69 I C 2.646 178.692 176.117 -0.119 0.000 1.102 69 I CA 0.857 62.060 61.300 -0.162 0.000 1.385 69 I CB -0.366 37.582 38.000 -0.087 0.000 1.064 69 I HN 0.169 nan 8.210 nan 0.000 0.414 70 S N 1.086 116.706 115.700 -0.132 0.000 2.383 70 S HA -0.130 4.339 4.470 -0.000 0.000 0.229 70 S C 2.001 176.607 174.600 0.009 0.000 1.030 70 S CA 1.287 59.445 58.200 -0.070 0.000 1.002 70 S CB -0.374 62.760 63.200 -0.110 0.000 0.829 70 S HN 0.342 nan 8.310 nan 0.000 0.467 71 L N 0.844 122.061 121.223 -0.010 0.000 2.027 71 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 71 L C 2.278 179.144 176.870 -0.005 0.000 1.074 71 L CA 0.960 55.826 54.840 0.044 0.000 0.745 71 L CB -0.620 41.459 42.059 0.032 0.000 0.898 71 L HN 0.269 nan 8.230 nan 0.000 0.433 72 L N 0.045 121.242 121.223 -0.044 0.000 2.042 72 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 72 L C 2.731 179.564 176.870 -0.061 0.000 1.076 72 L CA 1.541 56.357 54.840 -0.041 0.000 0.749 72 L CB -0.532 41.523 42.059 -0.007 0.000 0.893 72 L HN 0.282 nan 8.230 nan 0.000 0.432 73 K N 0.302 120.668 120.400 -0.056 0.000 2.155 73 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 73 K C 2.343 178.896 176.600 -0.078 0.000 1.052 73 K CA 1.061 57.293 56.287 -0.092 0.000 0.948 73 K CB 0.037 32.472 32.500 -0.108 0.000 0.728 73 K HN 0.143 nan 8.250 nan 0.000 0.448 74 R N 0.550 121.031 120.500 -0.031 0.000 2.075 74 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 74 R C 1.782 178.068 176.300 -0.024 0.000 1.126 74 R CA 1.321 57.414 56.100 -0.011 0.000 0.963 74 R CB 0.062 30.381 30.300 0.032 0.000 0.858 74 R HN 0.178 nan 8.270 nan 0.000 0.435 75 E N 0.426 120.606 120.200 -0.034 0.000 2.110 75 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 75 E C 1.990 178.547 176.600 -0.070 0.000 0.988 75 E CA 1.337 57.722 56.400 -0.026 0.000 0.804 75 E CB -0.138 29.553 29.700 -0.015 0.000 0.745 75 E HN 0.464 nan 8.360 nan 0.000 0.458 76 M N 0.638 120.093 119.600 -0.242 0.000 2.099 76 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 76 M C 1.686 177.926 176.300 -0.100 0.000 1.067 76 M CA 1.317 56.340 55.300 -0.461 0.000 1.124 76 M CB -0.159 32.011 32.600 -0.717 0.000 1.353 76 M HN -0.105 nan 8.290 nan 0.000 0.410 77 D N 0.180 120.536 120.400 -0.073 0.000 2.123 77 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 77 D C 2.028 178.342 176.300 0.023 0.000 0.992 77 D CA 1.296 55.289 54.000 -0.013 0.000 0.833 77 D CB -0.302 40.485 40.800 -0.022 0.000 0.954 77 D HN 0.457 nan 8.370 nan 0.000 0.455 78 Q N -0.345 119.469 119.800 0.023 0.000 2.123 78 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 78 Q C 2.095 178.136 176.000 0.068 0.000 0.966 78 Q CA 1.221 57.047 55.803 0.038 0.000 0.845 78 Q CB -0.040 28.715 28.738 0.029 0.000 0.907 78 Q HN 0.205 nan 8.270 nan 0.000 0.439 79 T N 0.922 115.544 114.554 0.113 0.000 2.746 79 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 79 T C 1.763 176.547 174.700 0.141 0.000 1.039 79 T CA 1.151 63.349 62.100 0.163 0.000 1.142 79 T CB -0.069 68.991 68.868 0.320 0.000 0.866 79 T HN 0.234 nan 8.240 nan 0.000 0.444 80 M N 0.528 120.220 119.600 0.154 0.000 2.288 80 M HA 0.130 4.610 4.480 -0.000 0.000 0.266 80 M C 2.742 179.080 176.300 0.063 0.000 1.072 80 M CA 0.818 56.185 55.300 0.112 0.000 1.132 80 M CB -0.276 32.402 32.600 0.130 0.000 1.386 80 M HN 0.262 nan 8.290 nan 0.000 0.432 81 A N 0.435 123.286 122.820 0.052 0.000 2.015 81 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 81 A C 2.277 179.880 177.584 0.030 0.000 1.163 81 A CA 1.751 53.809 52.037 0.034 0.000 0.646 81 A CB -0.615 18.401 19.000 0.025 0.000 0.806 81 A HN 0.477 nan 8.150 nan 0.000 0.448 82 A N -1.484 121.358 122.820 0.036 0.000 2.072 82 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 82 A C 0.897 178.498 177.584 0.027 0.000 1.156 82 A CA 1.095 53.150 52.037 0.030 0.000 0.701 82 A CB -0.033 18.987 19.000 0.034 0.000 0.816 82 A HN 0.412 nan 8.150 nan 0.000 0.458 83 N N -1.716 117.003 118.700 0.031 0.000 2.969 83 N HA 0.280 5.020 4.740 -0.000 0.000 0.230 83 N C 0.186 175.710 175.510 0.023 0.000 1.397 83 N CA 0.470 53.534 53.050 0.022 0.000 0.762 83 N CB 0.591 39.089 38.487 0.018 0.000 1.495 83 N HN 0.065 nan 8.380 nan 0.000 0.583 84 A N 1.431 124.264 122.820 0.021 0.000 2.131 84 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 84 A C 1.681 179.272 177.584 0.012 0.000 1.158 84 A CA 1.192 53.243 52.037 0.024 0.000 0.665 84 A CB 0.011 19.023 19.000 0.020 0.000 0.795 84 A HN 0.608 nan 8.150 nan 0.000 0.460 85 Q N -0.167 119.633 119.800 -0.000 0.000 2.331 85 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 85 Q C 0.259 176.228 176.000 -0.050 0.000 0.944 85 Q CA 0.551 56.344 55.803 -0.017 0.000 0.892 85 Q CB -0.006 28.725 28.738 -0.012 0.000 0.983 85 Q HN 0.419 nan 8.270 nan 0.000 0.482 86 K N 3.203 123.570 120.400 -0.054 0.000 2.278 86 K HA 0.034 4.354 4.320 -0.000 0.000 0.237 86 K C 0.547 177.022 176.600 -0.208 0.000 1.229 86 K CA -0.007 56.203 56.287 -0.128 0.000 1.155 86 K CB -0.315 32.136 32.500 -0.082 0.000 1.590 86 K HN 0.240 nan 8.250 nan 0.000 0.290 87 N N 0.374 118.936 118.700 -0.230 0.000 2.214 87 N HA -0.005 4.735 4.740 -0.000 0.000 0.214 87 N C -0.469 174.838 175.510 -0.337 0.000 1.132 87 N CA -0.273 52.687 53.050 -0.150 0.000 0.856 87 N CB 0.559 39.034 38.487 -0.020 0.000 1.020 87 N HN 0.088 nan 8.380 nan 0.000 0.509 88 K N 0.584 120.544 120.400 -0.732 0.000 2.244 88 K HA 0.397 4.717 4.320 -0.000 0.000 0.260 88 K C -1.386 174.624 176.600 -0.984 0.000 0.951 88 K CA -0.488 55.305 56.287 -0.824 0.000 0.826 88 K CB 1.419 33.157 32.500 -1.269 0.000 1.108 88 K HN -0.093 nan 8.250 nan 0.000 0.433 89 F N 2.276 122.190 119.950 -0.059 0.000 2.529 89 F HA 0.381 4.908 4.527 -0.000 0.000 0.320 89 F C -0.163 175.824 175.800 0.312 0.000 1.118 89 F CA -0.893 57.200 58.000 0.155 0.000 0.915 89 F CB 1.283 40.336 39.000 0.088 0.000 1.161 89 F HN 0.144 nan 8.300 nan 0.000 0.445 90 L N 4.848 126.386 121.223 0.524 0.000 2.264 90 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 90 L C -0.601 176.489 176.870 0.367 0.000 1.044 90 L CA -0.383 54.695 54.840 0.397 0.000 0.807 90 L CB 1.069 43.352 42.059 0.372 0.000 1.192 90 L HN 0.560 nan 8.230 nan 0.000 0.425 91 I N 3.636 124.390 120.570 0.307 0.000 2.389 91 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 91 I C -0.844 175.452 176.117 0.298 0.000 0.999 91 I CA -0.589 60.880 61.300 0.282 0.000 1.129 91 I CB 1.887 40.087 38.000 0.333 0.000 1.288 91 I HN 0.560 nan 8.210 nan 0.000 0.444 92 D N 3.890 124.418 120.400 0.213 0.000 2.477 92 D HA 0.546 5.185 4.640 -0.000 0.000 0.234 92 D C 0.647 177.034 176.300 0.145 0.000 1.048 92 D CA -0.415 53.706 54.000 0.203 0.000 0.959 92 D CB 1.874 42.823 40.800 0.249 0.000 1.408 92 D HN 0.699 nan 8.370 nan 0.000 0.496 93 G N -0.894 107.990 108.800 0.141 0.000 2.162 93 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 93 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 93 G C -0.126 174.875 174.900 0.169 0.000 0.976 93 G CA 0.493 45.672 45.100 0.130 0.000 0.655 93 G HN 0.787 nan 8.290 nan 0.000 0.533 94 F N 1.126 121.036 119.950 -0.066 0.000 2.635 94 F HA 0.613 5.140 4.527 -0.000 0.000 0.314 94 F C -2.592 172.905 175.800 -0.505 0.000 1.119 94 F CA -1.840 56.037 58.000 -0.206 0.000 1.000 94 F CB 2.187 41.089 39.000 -0.164 0.000 1.278 94 F HN -0.040 nan 8.300 nan 0.000 0.446 95 P HA 0.382 nan 4.420 nan 0.000 0.281 95 P C -0.626 176.276 177.300 -0.663 0.000 1.249 95 P CA -0.388 61.788 63.100 -1.539 0.000 0.810 95 P CB 1.636 32.480 31.700 -1.427 0.000 1.008 96 R N 1.048 121.265 120.500 -0.471 0.000 2.237 96 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 96 R C 0.319 176.440 176.300 -0.298 0.000 0.956 96 R CA 0.475 56.415 56.100 -0.267 0.000 1.029 96 R CB -0.192 30.040 30.300 -0.113 0.000 0.972 96 R HN 0.660 nan 8.270 nan 0.000 0.493 97 N N -1.593 116.925 118.700 -0.303 0.000 3.116 97 N HA -0.098 4.642 4.740 -0.000 0.000 0.244 97 N C 0.026 175.403 175.510 -0.222 0.000 1.485 97 N CA -0.835 52.073 53.050 -0.236 0.000 0.884 97 N CB 0.471 38.861 38.487 -0.162 0.000 1.415 97 N HN -0.141 nan 8.380 nan 0.000 0.524 98 Q N -0.818 118.885 119.800 -0.163 0.000 2.297 98 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 98 Q C -0.144 175.800 176.000 -0.093 0.000 0.962 98 Q CA 1.300 57.024 55.803 -0.132 0.000 0.879 98 Q CB -0.194 28.479 28.738 -0.108 0.000 0.947 98 Q HN 0.635 nan 8.270 nan 0.000 0.462 99 D N 0.732 121.084 120.400 -0.079 0.000 2.144 99 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 99 D C 1.349 177.638 176.300 -0.018 0.000 0.978 99 D CA 0.867 54.843 54.000 -0.040 0.000 0.833 99 D CB 0.081 40.861 40.800 -0.033 0.000 0.961 99 D HN 0.345 nan 8.370 nan 0.000 0.470 100 N N 0.982 119.643 118.700 -0.064 0.000 2.104 100 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 100 N C 1.794 177.305 175.510 0.003 0.000 1.024 100 N CA 0.418 53.445 53.050 -0.038 0.000 0.853 100 N CB -0.486 37.828 38.487 -0.288 0.000 1.008 100 N HN 0.168 nan 8.380 nan 0.000 0.424 101 L N 1.280 122.429 121.223 -0.123 0.000 2.109 101 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 101 L C 2.210 179.172 176.870 0.154 0.000 1.086 101 L CA 1.560 56.387 54.840 -0.021 0.000 0.760 101 L CB -0.798 41.198 42.059 -0.106 0.000 0.910 101 L HN 0.212 nan 8.230 nan 0.000 0.437 102 Q N -0.861 118.987 119.800 0.079 0.000 2.084 102 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 102 Q C 2.053 178.132 176.000 0.131 0.000 0.978 102 Q CA 1.653 57.508 55.803 0.087 0.000 0.844 102 Q CB -0.438 28.320 28.738 0.033 0.000 0.898 102 Q HN 0.622 nan 8.270 nan 0.000 0.426 103 G N 0.866 109.755 108.800 0.148 0.000 2.446 103 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 103 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 103 G C 1.080 176.111 174.900 0.218 0.000 1.168 103 G CA 0.738 45.930 45.100 0.154 0.000 0.771 103 G HN 0.597 nan 8.290 nan 0.000 0.551 104 W N 1.818 123.233 121.300 0.192 0.000 2.332 104 W HA -0.150 4.510 4.660 -0.000 0.000 0.321 104 W C 2.107 178.722 176.519 0.160 0.000 1.219 104 W CA 1.661 59.148 57.345 0.237 0.000 1.277 104 W CB -0.468 29.263 29.460 0.451 0.000 1.161 104 W HN 0.178 nan 8.180 nan 0.000 0.476 105 N N 0.722 119.621 118.700 0.330 0.000 2.166 105 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 105 N C 1.698 177.225 175.510 0.028 0.000 1.019 105 N CA 1.738 54.900 53.050 0.185 0.000 0.856 105 N CB -0.621 37.994 38.487 0.214 0.000 0.993 105 N HN 0.307 nan 8.380 nan 0.000 0.426 106 K N -0.142 120.274 120.400 0.027 0.000 2.097 106 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 106 K C 1.955 178.517 176.600 -0.064 0.000 1.050 106 K CA 1.590 57.870 56.287 -0.011 0.000 0.938 106 K CB -0.036 32.467 32.500 0.006 0.000 0.718 106 K HN 0.382 nan 8.250 nan 0.000 0.442 107 T N -2.093 112.395 114.554 -0.110 0.000 3.051 107 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 107 T C 1.535 176.076 174.700 -0.264 0.000 1.085 107 T CA 0.228 62.233 62.100 -0.158 0.000 1.109 107 T CB 0.282 69.065 68.868 -0.142 0.000 0.921 107 T HN -0.086 nan 8.240 nan 0.000 0.488 108 M N 1.186 120.541 119.600 -0.409 0.000 2.313 108 M HA 0.360 4.840 4.480 -0.000 0.000 0.273 108 M C -0.121 175.995 176.300 -0.306 0.000 1.049 108 M CA -0.222 54.752 55.300 -0.542 0.000 1.004 108 M CB -0.078 31.762 32.600 -1.267 0.000 1.461 108 M HN 0.154 nan 8.290 nan 0.000 0.514 109 D N 0.966 121.258 120.400 -0.179 0.000 2.390 109 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 109 D C 1.219 177.480 176.300 -0.066 0.000 1.144 109 D CA 1.333 55.286 54.000 -0.077 0.000 0.880 109 D CB 0.978 41.763 40.800 -0.025 0.000 1.182 109 D HN 0.577 nan 8.370 nan 0.000 0.451 110 G N 3.231 112.007 108.800 -0.039 0.000 2.159 110 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.256 110 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.256 110 G C 1.011 175.884 174.900 -0.045 0.000 0.977 110 G CA 0.654 45.734 45.100 -0.032 0.000 0.652 110 G HN 0.568 nan 8.290 nan 0.000 0.531 111 K N -0.863 119.496 120.400 -0.070 0.000 2.544 111 K HA 0.639 4.959 4.320 -0.000 0.000 0.213 111 K C 0.462 177.026 176.600 -0.060 0.000 1.392 111 K CA 0.786 57.024 56.287 -0.081 0.000 0.980 111 K CB 1.285 33.703 32.500 -0.136 0.000 1.177 111 K HN 1.057 nan 8.250 nan 0.000 0.570 112 A N 0.883 123.681 122.820 -0.036 0.000 2.594 112 A HA 0.476 4.796 4.320 -0.000 0.000 0.296 112 A C -2.079 175.572 177.584 0.112 0.000 1.061 112 A CA -0.823 51.245 52.037 0.052 0.000 0.689 112 A CB 1.275 20.333 19.000 0.097 0.000 1.280 112 A HN -0.032 nan 8.150 nan 0.000 0.406 113 D N 1.031 121.502 120.400 0.118 0.000 2.308 113 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 113 D C -0.446 175.905 176.300 0.085 0.000 1.059 113 D CA -0.029 54.037 54.000 0.111 0.000 0.830 113 D CB 1.963 42.807 40.800 0.074 0.000 1.161 113 D HN 0.234 nan 8.370 nan 0.000 0.494 114 V N 3.032 122.998 119.914 0.086 0.000 2.387 114 V HA 0.051 4.171 4.120 -0.000 0.000 0.260 114 V C 1.411 177.474 176.094 -0.052 0.000 1.054 114 V CA 0.037 62.282 62.300 -0.091 0.000 0.967 114 V CB 0.878 32.631 31.823 -0.117 0.000 1.036 114 V HN 0.554 nan 8.190 nan 0.000 0.481 115 S N 4.865 120.494 115.700 -0.118 0.000 2.348 115 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 115 S C 0.314 174.990 174.600 0.126 0.000 1.033 115 S CA 1.542 59.746 58.200 0.006 0.000 1.010 115 S CB -0.114 63.071 63.200 -0.026 0.000 0.891 115 S HN 0.826 nan 8.310 nan 0.000 0.442 116 F N -2.498 117.356 119.950 -0.159 0.000 2.858 116 F HA 0.698 5.224 4.527 -0.000 0.000 0.319 116 F C -1.696 173.945 175.800 -0.265 0.000 1.166 116 F CA -1.534 56.345 58.000 -0.202 0.000 0.899 116 F CB 1.081 39.970 39.000 -0.184 0.000 1.332 116 F HN -0.285 nan 8.300 nan 0.000 0.461 117 V N 2.506 122.395 119.914 -0.041 0.000 2.495 117 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 117 V C -0.557 175.615 176.094 0.131 0.000 1.031 117 V CA -0.722 61.526 62.300 -0.086 0.000 0.871 117 V CB 1.802 33.456 31.823 -0.282 0.000 0.988 117 V HN 0.728 nan 8.190 nan 0.000 0.432 118 L N 4.873 126.184 121.223 0.147 0.000 2.295 118 L HA 0.554 4.893 4.340 -0.000 0.000 0.285 118 L C -1.210 175.756 176.870 0.159 0.000 1.035 118 L CA -0.441 54.470 54.840 0.117 0.000 0.806 118 L CB 1.429 43.571 42.059 0.137 0.000 1.214 118 L HN 0.625 nan 8.230 nan 0.000 0.426 119 F N 4.756 124.622 119.950 -0.140 0.000 2.496 119 F HA 0.444 4.970 4.527 -0.000 0.000 0.341 119 F C -1.111 174.605 175.800 -0.139 0.000 1.134 119 F CA -1.280 56.697 58.000 -0.040 0.000 0.968 119 F CB 0.874 39.881 39.000 0.012 0.000 1.205 119 F HN 0.113 nan 8.300 nan 0.000 0.436 120 F N 4.725 124.568 119.950 -0.179 0.000 2.390 120 F HA 0.306 4.833 4.527 0.000 0.000 0.361 120 F C 0.070 175.505 175.800 -0.607 0.000 1.124 120 F CA -0.203 57.623 58.000 -0.288 0.000 1.149 120 F CB 0.686 39.634 39.000 -0.087 0.000 1.160 120 F HN 0.407 nan 8.300 nan 0.000 0.501 121 D N 3.131 123.223 120.400 -0.513 0.000 2.646 121 D HA 0.705 5.345 4.640 -0.000 0.000 0.245 121 D C -1.121 175.072 176.300 -0.178 0.000 1.099 121 D CA -0.141 53.553 54.000 -0.510 0.000 0.849 121 D CB 1.323 41.663 40.800 -0.768 0.000 1.448 121 D HN 0.659 nan 8.370 nan 0.000 0.489 122 C N 1.857 121.103 119.300 -0.089 0.000 3.249 122 C HA 0.704 5.164 4.460 -0.000 0.000 0.350 122 C C -0.960 174.029 174.990 -0.002 0.000 1.431 122 C CA -1.189 57.810 59.018 -0.032 0.000 1.209 122 C CB -0.007 27.722 27.740 -0.019 0.000 1.546 122 C HN 0.759 nan 8.230 nan 0.000 0.450 123 N N 1.484 120.187 118.700 0.005 0.000 2.482 123 N HA 0.246 4.986 4.740 -0.000 0.000 0.260 123 N C 0.482 176.002 175.510 0.017 0.000 1.236 123 N CA 0.010 53.070 53.050 0.017 0.000 0.938 123 N CB 0.343 38.838 38.487 0.015 0.000 1.128 123 N HN 0.671 nan 8.380 nan 0.000 0.448 124 N N 0.796 119.511 118.700 0.026 0.000 2.061 124 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 124 N C 1.176 176.693 175.510 0.012 0.000 1.030 124 N CA 1.441 54.505 53.050 0.024 0.000 0.856 124 N CB -0.462 38.043 38.487 0.030 0.000 1.023 124 N HN 0.840 nan 8.380 nan 0.000 0.424 125 E N 0.839 121.046 120.200 0.011 0.000 2.085 125 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 125 E C 1.882 178.483 176.600 0.000 0.000 0.994 125 E CA 1.016 57.419 56.400 0.006 0.000 0.801 125 E CB -0.379 29.324 29.700 0.006 0.000 0.743 125 E HN 0.434 nan 8.360 nan 0.000 0.453 126 I N -0.284 120.285 120.570 -0.001 0.000 2.315 126 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 126 I C 2.326 178.436 176.117 -0.012 0.000 1.117 126 I CA 0.722 62.019 61.300 -0.006 0.000 1.404 126 I CB -0.254 37.743 38.000 -0.005 0.000 1.071 126 I HN 0.269 nan 8.210 nan 0.000 0.419 127 C N 0.826 120.119 119.300 -0.011 0.000 2.413 127 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 127 C C 2.727 177.705 174.990 -0.020 0.000 1.228 127 C CA 0.740 59.746 59.018 -0.020 0.000 1.731 127 C CB -0.825 26.905 27.740 -0.017 0.000 2.042 127 C HN 0.427 nan 8.230 nan 0.000 0.468 128 I N 0.749 121.312 120.570 -0.011 0.000 2.163 128 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 128 I C 2.637 178.747 176.117 -0.012 0.000 1.085 128 I CA 1.550 62.844 61.300 -0.009 0.000 1.347 128 I CB -0.627 37.372 38.000 -0.002 0.000 1.044 128 I HN 0.460 nan 8.210 nan 0.000 0.408 129 E N 0.720 120.914 120.200 -0.011 0.000 2.077 129 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 129 E C 2.326 178.916 176.600 -0.016 0.000 0.989 129 E CA 1.139 57.533 56.400 -0.011 0.000 0.800 129 E CB -0.232 29.463 29.700 -0.009 0.000 0.746 129 E HN 0.504 nan 8.360 nan 0.000 0.452 130 R N 0.313 120.800 120.500 -0.021 0.000 2.083 130 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 130 R C 2.635 178.918 176.300 -0.029 0.000 1.137 130 R CA 1.744 57.827 56.100 -0.028 0.000 0.951 130 R CB -0.505 29.773 30.300 -0.036 0.000 0.851 130 R HN 0.216 nan 8.270 nan 0.000 0.434 131 C N 0.507 119.790 119.300 -0.029 0.000 2.429 131 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 131 C C 2.572 177.550 174.990 -0.020 0.000 1.262 131 C CA 0.476 59.477 59.018 -0.027 0.000 1.733 131 C CB -0.874 26.850 27.740 -0.027 0.000 2.010 131 C HN 0.439 nan 8.230 nan 0.000 0.483 132 L N 1.238 122.451 121.223 -0.016 0.000 2.093 132 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 132 L C 2.864 179.726 176.870 -0.013 0.000 1.085 132 L CA 1.997 56.829 54.840 -0.012 0.000 0.755 132 L CB -0.800 41.253 42.059 -0.009 0.000 0.904 132 L HN 0.559 nan 8.230 nan 0.000 0.435 133 E N 0.169 120.360 120.200 -0.015 0.000 2.152 133 E HA -0.224 4.125 4.350 -0.000 0.000 0.192 133 E C 2.220 178.810 176.600 -0.017 0.000 0.983 133 E CA 0.641 57.032 56.400 -0.015 0.000 0.818 133 E CB -0.181 29.509 29.700 -0.016 0.000 0.758 133 E HN 0.373 nan 8.360 nan 0.000 0.467 134 R N 0.790 121.278 120.500 -0.020 0.000 2.096 134 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 134 R C 2.476 178.765 176.300 -0.017 0.000 1.127 134 R CA 1.443 57.530 56.100 -0.022 0.000 0.968 134 R CB -0.475 29.808 30.300 -0.027 0.000 0.861 134 R HN 0.376 nan 8.270 nan 0.000 0.440 135 G N 0.875 109.666 108.800 -0.015 0.000 2.484 135 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.215 135 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.215 135 G C 1.272 176.166 174.900 -0.010 0.000 1.219 135 G CA 0.936 46.029 45.100 -0.012 0.000 0.791 135 G HN 0.193 nan 8.290 nan 0.000 0.550 136 K N 0.499 120.893 120.400 -0.009 0.000 2.015 136 K HA -0.131 4.189 4.320 -0.000 0.000 0.216 136 K C 2.529 179.124 176.600 -0.009 0.000 1.052 136 K CA 1.888 58.170 56.287 -0.008 0.000 0.937 136 K CB -0.505 31.990 32.500 -0.008 0.000 0.719 136 K HN 0.233 nan 8.250 nan 0.000 0.446 137 S N -0.165 115.528 115.700 -0.010 0.000 2.584 137 S HA -0.033 4.436 4.470 -0.000 0.000 0.240 137 S C -0.178 174.416 174.600 -0.011 0.000 0.975 137 S CA 0.669 58.863 58.200 -0.011 0.000 0.949 137 S CB -0.277 62.915 63.200 -0.013 0.000 0.761 137 S HN 0.456 nan 8.310 nan 0.000 0.536 138 S N -0.502 115.192 115.700 -0.010 0.000 2.673 138 S HA 0.648 5.118 4.470 -0.000 0.000 0.256 138 S C 0.635 175.230 174.600 -0.007 0.000 1.141 138 S CA -0.401 57.794 58.200 -0.009 0.000 1.109 138 S CB 1.037 64.231 63.200 -0.010 0.000 1.101 138 S HN 0.402 nan 8.310 nan 0.000 0.471 139 G N 3.084 111.881 108.800 -0.006 0.000 4.230 139 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.340 139 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.340 139 G C 0.110 175.008 174.900 -0.004 0.000 1.315 139 G CA 0.795 45.892 45.100 -0.004 0.000 1.033 139 G HN 1.017 nan 8.290 nan 0.000 0.741 140 R N -0.646 119.851 120.500 -0.004 0.000 3.062 140 R HA 0.400 4.740 4.340 -0.000 0.000 0.279 140 R C -1.099 175.199 176.300 -0.004 0.000 1.003 140 R CA 0.075 56.173 56.100 -0.004 0.000 0.872 140 R CB 0.340 30.638 30.300 -0.003 0.000 1.280 140 R HN 0.656 nan 8.270 nan 0.000 0.516 141 S N 0.657 116.354 115.700 -0.005 0.000 2.549 141 S HA 0.022 4.492 4.470 -0.000 0.000 0.279 141 S C 0.856 175.455 174.600 -0.002 0.000 1.321 141 S CA 0.201 58.398 58.200 -0.004 0.000 1.054 141 S CB 0.751 63.948 63.200 -0.006 0.000 0.899 141 S HN 0.515 nan 8.310 nan 0.000 0.497 142 D N 2.532 122.932 120.400 -0.001 0.000 2.149 142 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 142 D C -0.008 176.292 176.300 0.001 0.000 1.001 142 D CA 1.215 55.215 54.000 0.001 0.000 0.849 142 D CB -0.072 40.730 40.800 0.002 0.000 0.939 142 D HN 0.388 nan 8.370 nan 0.000 0.449 143 D N 1.090 121.489 120.400 -0.001 0.000 2.277 143 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 143 D C 0.032 176.331 176.300 -0.001 0.000 1.134 143 D CA -0.313 53.687 54.000 -0.001 0.000 0.863 143 D CB 0.748 41.547 40.800 -0.003 0.000 1.143 143 D HN 0.286 nan 8.370 nan 0.000 0.458 144 N N 1.387 120.087 118.700 0.001 0.000 2.478 144 N HA 0.096 4.836 4.740 -0.000 0.000 0.275 144 N C 0.917 176.428 175.510 0.001 0.000 1.221 144 N CA -0.638 52.412 53.050 0.001 0.000 0.979 144 N CB 1.016 39.504 38.487 0.002 0.000 1.202 144 N HN 0.283 nan 8.380 nan 0.000 0.564 145 R N -0.184 120.317 120.500 0.001 0.000 2.103 145 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 145 R C 1.457 177.761 176.300 0.005 0.000 1.142 145 R CA 2.239 58.340 56.100 0.002 0.000 0.960 145 R CB -0.243 30.058 30.300 0.002 0.000 0.858 145 R HN 0.879 nan 8.270 nan 0.000 0.439 146 E N -0.518 119.685 120.200 0.006 0.000 2.230 146 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 146 E C 1.513 178.118 176.600 0.010 0.000 0.987 146 E CA 1.073 57.478 56.400 0.008 0.000 0.841 146 E CB 0.083 29.787 29.700 0.008 0.000 0.783 146 E HN 0.251 nan 8.360 nan 0.000 0.481 147 S N 1.158 116.863 115.700 0.009 0.000 2.402 147 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 147 S C 1.921 176.528 174.600 0.011 0.000 1.021 147 S CA 0.680 58.887 58.200 0.010 0.000 0.974 147 S CB -0.161 63.044 63.200 0.008 0.000 0.800 147 S HN 0.217 nan 8.310 nan 0.000 0.484 148 L N 1.207 122.435 121.223 0.007 0.000 2.044 148 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 148 L C 2.824 179.702 176.870 0.013 0.000 1.075 148 L CA 1.171 56.014 54.840 0.005 0.000 0.747 148 L CB -0.398 41.660 42.059 -0.001 0.000 0.903 148 L HN 0.280 nan 8.230 nan 0.000 0.435 149 E N 0.461 120.670 120.200 0.014 0.000 2.110 149 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 149 E C 2.119 178.736 176.600 0.028 0.000 0.988 149 E CA 1.273 57.685 56.400 0.021 0.000 0.804 149 E CB 0.160 29.870 29.700 0.018 0.000 0.745 149 E HN 0.297 nan 8.360 nan 0.000 0.458 150 K N 0.594 121.010 120.400 0.025 0.000 2.057 150 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 150 K C 2.216 178.840 176.600 0.041 0.000 1.050 150 K CA 1.109 57.414 56.287 0.029 0.000 0.935 150 K CB 0.037 32.551 32.500 0.023 0.000 0.715 150 K HN -0.078 nan 8.250 nan 0.000 0.439 151 R N 0.105 120.629 120.500 0.040 0.000 2.092 151 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 151 R C 2.257 178.609 176.300 0.087 0.000 1.119 151 R CA 1.578 57.710 56.100 0.055 0.000 0.970 151 R CB -0.208 30.111 30.300 0.032 0.000 0.864 151 R HN 0.253 nan 8.270 nan 0.000 0.440 152 I N 0.518 121.129 120.570 0.068 0.000 2.252 152 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 152 I C 2.396 178.592 176.117 0.132 0.000 1.102 152 I CA 1.045 62.401 61.300 0.093 0.000 1.385 152 I CB -0.181 37.851 38.000 0.054 0.000 1.064 152 I HN 0.162 nan 8.210 nan 0.000 0.414 153 Q N 0.225 120.079 119.800 0.089 0.000 2.050 153 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 153 Q C 2.412 178.458 176.000 0.076 0.000 0.980 153 Q CA 2.373 58.221 55.803 0.076 0.000 0.840 153 Q CB -0.813 27.954 28.738 0.049 0.000 0.898 153 Q HN 0.614 nan 8.270 nan 0.000 0.424 154 T N -2.549 112.050 114.554 0.075 0.000 3.055 154 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 154 T C 1.749 176.485 174.700 0.061 0.000 1.111 154 T CA 0.636 62.767 62.100 0.051 0.000 1.118 154 T CB -0.350 68.541 68.868 0.037 0.000 0.909 154 T HN 0.268 nan 8.240 nan 0.000 0.501 155 Y N 1.565 121.871 120.300 0.010 0.000 2.220 155 Y HA 0.226 4.776 4.550 0.000 0.000 0.291 155 Y C 2.033 177.941 175.900 0.012 0.000 1.129 155 Y CA 0.880 58.986 58.100 0.010 0.000 1.161 155 Y CB -0.260 38.218 38.460 0.030 0.000 0.997 155 Y HN 0.126 nan 8.280 nan 0.000 0.522 156 L N 0.190 121.509 121.223 0.159 0.000 2.046 156 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 156 L C 2.631 179.473 176.870 -0.047 0.000 1.077 156 L CA 1.898 56.789 54.840 0.084 0.000 0.747 156 L CB -0.686 41.467 42.059 0.157 0.000 0.896 156 L HN 0.327 nan 8.230 nan 0.000 0.432 157 Q N -0.291 119.490 119.800 -0.032 0.000 2.124 157 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 157 Q C 2.246 178.178 176.000 -0.113 0.000 0.977 157 Q CA 1.949 57.718 55.803 -0.056 0.000 0.850 157 Q CB 0.117 28.839 28.738 -0.028 0.000 0.901 157 Q HN 0.389 nan 8.270 nan 0.000 0.429 158 S N -0.214 115.388 115.700 -0.164 0.000 2.406 158 S HA -0.083 4.386 4.470 -0.000 0.000 0.228 158 S C 1.847 176.279 174.600 -0.280 0.000 1.020 158 S CA 1.461 59.536 58.200 -0.208 0.000 0.965 158 S CB -0.053 63.012 63.200 -0.224 0.000 0.798 158 S HN 0.689 nan 8.310 nan 0.000 0.488 159 T N -1.128 113.192 114.554 -0.389 0.000 3.060 159 T HA 0.262 4.612 4.350 -0.000 0.000 0.249 159 T C 1.468 175.987 174.700 -0.301 0.000 1.079 159 T CA 0.176 62.029 62.100 -0.412 0.000 1.013 159 T CB 0.030 68.524 68.868 -0.623 0.000 0.975 159 T HN -0.038 nan 8.240 nan 0.000 0.518 160 K N 2.615 122.878 120.400 -0.229 0.000 2.032 160 K HA 0.022 4.342 4.320 -0.000 0.000 0.209 160 K C -0.895 175.615 176.600 -0.150 0.000 1.048 160 K CA 0.864 57.046 56.287 -0.176 0.000 0.927 160 K CB -1.361 31.074 32.500 -0.108 0.000 0.712 160 K HN 0.315 nan 8.250 nan 0.000 0.441 161 P HA -0.066 nan 4.420 nan 0.000 0.218 161 P C 1.194 178.421 177.300 -0.121 0.000 1.149 161 P CA 1.128 64.158 63.100 -0.115 0.000 0.817 161 P CB 0.020 31.654 31.700 -0.109 0.000 0.785 162 I N -1.079 119.408 120.570 -0.138 0.000 2.202 162 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 162 I C 2.126 178.242 176.117 -0.003 0.000 1.091 162 I CA 1.188 62.440 61.300 -0.081 0.000 1.368 162 I CB -0.610 37.323 38.000 -0.113 0.000 1.058 162 I HN -0.134 nan 8.210 nan 0.000 0.410 163 I N 0.726 121.230 120.570 -0.110 0.000 2.179 163 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 163 I C 2.209 178.302 176.117 -0.040 0.000 1.088 163 I CA 1.667 62.898 61.300 -0.116 0.000 1.357 163 I CB -1.457 36.344 38.000 -0.331 0.000 1.051 163 I HN 0.254 nan 8.210 nan 0.000 0.409 164 D N 0.863 121.220 120.400 -0.071 0.000 2.116 164 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 164 D C 2.267 178.538 176.300 -0.049 0.000 0.998 164 D CA 1.163 55.133 54.000 -0.051 0.000 0.836 164 D CB -0.407 40.356 40.800 -0.062 0.000 0.951 164 D HN 0.286 nan 8.370 nan 0.000 0.449 165 L N -0.716 120.454 121.223 -0.089 0.000 2.056 165 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 165 L C 2.220 178.986 176.870 -0.172 0.000 1.078 165 L CA 1.403 56.147 54.840 -0.161 0.000 0.749 165 L CB -0.335 41.565 42.059 -0.264 0.000 0.901 165 L HN 0.033 nan 8.230 nan 0.000 0.433 166 Y N -0.537 119.755 120.300 -0.013 0.000 2.373 166 Y HA -0.188 4.362 4.550 -0.000 0.000 0.293 166 Y C 2.544 178.450 175.900 0.009 0.000 1.129 166 Y CA 1.022 59.130 58.100 0.013 0.000 1.226 166 Y CB 0.014 38.492 38.460 0.029 0.000 1.000 166 Y HN 0.290 nan 8.280 nan 0.000 0.549 167 E N 0.661 120.935 120.200 0.123 0.000 2.058 167 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 167 E C 2.028 178.653 176.600 0.042 0.000 0.997 167 E CA 1.447 57.888 56.400 0.068 0.000 0.801 167 E CB -0.091 29.630 29.700 0.034 0.000 0.746 167 E HN 0.197 nan 8.360 nan 0.000 0.450 168 E N -0.116 120.094 120.200 0.016 0.000 2.130 168 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 168 E C 1.653 178.260 176.600 0.012 0.000 0.998 168 E CA 1.519 57.919 56.400 -0.000 0.000 0.806 168 E CB -0.190 29.494 29.700 -0.027 0.000 0.738 168 E HN 0.521 nan 8.360 nan 0.000 0.459 169 M N -2.503 117.116 119.600 0.031 0.000 2.493 169 M HA 0.339 4.819 4.480 -0.000 0.000 0.244 169 M C 0.868 177.210 176.300 0.071 0.000 1.182 169 M CA 0.716 56.046 55.300 0.049 0.000 0.981 169 M CB 0.251 32.885 32.600 0.056 0.000 1.551 169 M HN 0.033 nan 8.290 nan 0.000 0.476 170 G N 2.244 111.082 108.800 0.063 0.000 2.176 170 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 170 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 170 G C 0.578 175.514 174.900 0.060 0.000 1.024 170 G CA 0.607 45.735 45.100 0.047 0.000 0.755 170 G HN 0.613 nan 8.290 nan 0.000 0.507 171 K N -0.968 119.503 120.400 0.119 0.000 2.402 171 K HA 0.321 4.641 4.320 -0.000 0.000 0.204 171 K C 0.696 177.363 176.600 0.112 0.000 1.056 171 K CA -0.063 56.310 56.287 0.144 0.000 1.069 171 K CB 1.256 33.913 32.500 0.262 0.000 0.888 171 K HN 0.247 nan 8.250 nan 0.000 0.546 172 V N 3.654 123.626 119.914 0.097 0.000 2.432 172 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 172 V C -0.099 176.010 176.094 0.025 0.000 1.046 172 V CA -0.361 61.986 62.300 0.078 0.000 0.945 172 V CB 0.938 32.818 31.823 0.094 0.000 0.992 172 V HN 0.058 nan 8.190 nan 0.000 0.471 173 K N 5.211 125.617 120.400 0.011 0.000 2.347 173 K HA 0.392 4.712 4.320 -0.000 0.000 0.262 173 K C -0.296 176.287 176.600 -0.028 0.000 1.052 173 K CA -0.528 55.721 56.287 -0.064 0.000 0.946 173 K CB 1.452 33.842 32.500 -0.184 0.000 1.220 173 K HN 0.489 nan 8.250 nan 0.000 0.450 174 K N 3.362 123.758 120.400 -0.007 0.000 2.298 174 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 174 K C -0.272 176.248 176.600 -0.133 0.000 1.032 174 K CA -0.327 55.950 56.287 -0.017 0.000 0.958 174 K CB 0.601 33.125 32.500 0.040 0.000 0.978 174 K HN 0.399 nan 8.250 nan 0.000 0.472 175 I N 2.675 123.099 120.570 -0.244 0.000 2.509 175 I HA 0.076 4.246 4.170 -0.000 0.000 0.293 175 I C -0.379 175.642 176.117 -0.161 0.000 1.020 175 I CA -0.869 60.292 61.300 -0.231 0.000 1.088 175 I CB 1.677 39.417 38.000 -0.434 0.000 1.267 175 I HN 0.599 nan 8.210 nan 0.000 0.430 176 D N 4.888 125.243 120.400 -0.075 0.000 2.402 176 D HA 0.342 4.982 4.640 -0.000 0.000 0.235 176 D C 0.719 177.026 176.300 0.012 0.000 1.226 176 D CA -0.089 53.886 54.000 -0.041 0.000 0.918 176 D CB 1.044 41.831 40.800 -0.022 0.000 1.043 176 D HN 0.612 nan 8.370 nan 0.000 0.506 177 A N 2.812 125.646 122.820 0.023 0.000 2.278 177 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 177 A C 1.847 179.453 177.584 0.037 0.000 1.213 177 A CA 0.522 52.614 52.037 0.091 0.000 0.840 177 A CB -0.269 18.814 19.000 0.138 0.000 0.866 177 A HN 0.503 nan 8.150 nan 0.000 0.489 178 S N -0.486 115.223 115.700 0.016 0.000 2.496 178 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 178 S C 0.869 175.476 174.600 0.012 0.000 0.996 178 S CA 0.031 58.236 58.200 0.007 0.000 0.927 178 S CB -0.043 63.157 63.200 0.001 0.000 0.774 178 S HN 0.523 nan 8.310 nan 0.000 0.524 179 K N 2.087 122.500 120.400 0.022 0.000 2.155 179 K HA 0.376 4.696 4.320 -0.000 0.000 0.237 179 K C 0.502 177.118 176.600 0.026 0.000 1.040 179 K CA -0.081 56.220 56.287 0.023 0.000 0.912 179 K CB 0.477 32.994 32.500 0.028 0.000 1.137 179 K HN 0.384 nan 8.250 nan 0.000 0.498 180 S N -0.671 115.044 115.700 0.025 0.000 2.600 180 S HA 0.020 4.489 4.470 -0.000 0.000 0.265 180 S C 1.510 176.131 174.600 0.036 0.000 1.325 180 S CA -0.839 57.373 58.200 0.021 0.000 1.002 180 S CB 0.927 64.137 63.200 0.017 0.000 0.921 180 S HN 0.334 nan 8.310 nan 0.000 0.554 181 V N 1.357 121.283 119.914 0.020 0.000 2.277 181 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 181 V C 2.253 178.393 176.094 0.076 0.000 1.067 181 V CA 2.490 64.803 62.300 0.022 0.000 1.047 181 V CB -0.930 30.879 31.823 -0.024 0.000 0.649 181 V HN 0.889 nan 8.190 nan 0.000 0.447 182 D N -0.876 119.568 120.400 0.074 0.000 2.194 182 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 182 D C 2.189 178.571 176.300 0.137 0.000 0.964 182 D CA 0.968 55.044 54.000 0.126 0.000 0.846 182 D CB -0.017 40.834 40.800 0.084 0.000 0.962 182 D HN 0.588 nan 8.370 nan 0.000 0.490 183 E N 0.529 120.783 120.200 0.090 0.000 2.077 183 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 183 E C 2.315 178.969 176.600 0.090 0.000 0.989 183 E CA 0.556 56.999 56.400 0.071 0.000 0.800 183 E CB 0.207 29.935 29.700 0.047 0.000 0.746 183 E HN 0.042 nan 8.360 nan 0.000 0.452 184 V N 0.864 120.851 119.914 0.122 0.000 2.427 184 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 184 V C 1.964 178.191 176.094 0.222 0.000 1.051 184 V CA 1.470 63.867 62.300 0.161 0.000 1.048 184 V CB -0.431 31.508 31.823 0.195 0.000 0.666 184 V HN 0.245 nan 8.190 nan 0.000 0.456 185 F N 1.457 121.448 119.950 0.069 0.000 2.186 185 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 185 F C 2.145 177.986 175.800 0.068 0.000 1.090 185 F CA 1.373 59.415 58.000 0.069 0.000 1.307 185 F CB -0.476 38.545 39.000 0.035 0.000 1.019 185 F HN 0.226 nan 8.300 nan 0.000 0.489 186 D N 0.515 120.908 120.400 -0.013 0.000 2.133 186 D HA -0.214 4.425 4.640 -0.000 0.000 0.195 186 D C 2.129 178.369 176.300 -0.100 0.000 0.997 186 D CA 1.708 55.647 54.000 -0.101 0.000 0.840 186 D CB -0.381 40.409 40.800 -0.017 0.000 0.947 186 D HN 0.480 nan 8.370 nan 0.000 0.452 187 E N 0.115 120.295 120.200 -0.034 0.000 2.077 187 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 187 E C 2.305 178.885 176.600 -0.034 0.000 0.989 187 E CA 0.515 56.895 56.400 -0.032 0.000 0.800 187 E CB 0.128 29.822 29.700 -0.010 0.000 0.746 187 E HN 0.080 nan 8.360 nan 0.000 0.452 188 V N 0.753 120.665 119.914 -0.004 0.000 2.358 188 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 188 V C 2.272 178.389 176.094 0.037 0.000 1.047 188 V CA 1.196 63.547 62.300 0.085 0.000 1.035 188 V CB -0.190 31.767 31.823 0.223 0.000 0.658 188 V HN 0.139 nan 8.190 nan 0.000 0.452 189 V N -0.439 119.348 119.914 -0.213 0.000 2.515 189 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 189 V C 2.425 178.508 176.094 -0.018 0.000 1.058 189 V CA 1.817 64.035 62.300 -0.137 0.000 1.064 189 V CB -0.638 30.983 31.823 -0.336 0.000 0.675 189 V HN 0.605 nan 8.190 nan 0.000 0.461 190 Q N -0.450 119.315 119.800 -0.058 0.000 2.084 190 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 190 Q C 2.227 178.177 176.000 -0.085 0.000 0.978 190 Q CA 1.839 57.607 55.803 -0.057 0.000 0.844 190 Q CB -0.222 28.475 28.738 -0.067 0.000 0.898 190 Q HN 0.578 nan 8.270 nan 0.000 0.426 191 I N -0.479 120.028 120.570 -0.106 0.000 2.163 191 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 191 I C 1.767 177.688 176.117 -0.326 0.000 1.081 191 I CA 1.290 62.434 61.300 -0.260 0.000 1.353 191 I CB -0.175 37.642 38.000 -0.305 0.000 1.054 191 I HN 0.121 nan 8.210 nan 0.000 0.407 192 F N 0.824 120.600 119.950 -0.290 0.000 2.259 192 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 192 F C 2.131 177.753 175.800 -0.296 0.000 1.088 192 F CA 1.082 58.822 58.000 -0.433 0.000 1.358 192 F CB -0.368 38.004 39.000 -1.048 0.000 1.040 192 F HN 0.061 nan 8.300 nan 0.000 0.505 193 D N 0.161 120.584 120.400 0.038 0.000 2.117 193 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 193 D C 2.015 178.326 176.300 0.018 0.000 0.987 193 D CA 1.106 55.166 54.000 0.100 0.000 0.829 193 D CB -0.192 40.669 40.800 0.101 0.000 0.961 193 D HN 0.077 nan 8.370 nan 0.000 0.460 194 K N 0.960 121.328 120.400 -0.053 0.000 1.978 194 K HA -0.122 4.197 4.320 -0.000 0.000 0.221 194 K C 1.768 178.312 176.600 -0.094 0.000 1.036 194 K CA 1.311 57.547 56.287 -0.085 0.000 0.996 194 K CB -0.196 32.221 32.500 -0.138 0.000 0.755 194 K HN -0.039 nan 8.250 nan 0.000 0.445 195 E N -0.222 119.865 120.200 -0.187 0.000 1.984 195 E HA 0.047 4.397 4.350 -0.000 0.000 0.203 195 E C 0.788 177.376 176.600 -0.021 0.000 0.998 195 E CA 1.457 57.766 56.400 -0.151 0.000 0.865 195 E CB -0.408 29.085 29.700 -0.345 0.000 0.806 195 E HN 0.560 nan 8.360 nan 0.000 0.504 196 G N 0.000 108.815 108.800 0.024 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.195 45.100 0.159 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925