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 2dr3_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRRVKTGIPG VDEILHGGIP ERNVVLLSGG PGTGKTIFSQ QFLWNGLKMG DATA SEQUENCE EPGIYVALEE HPVQVRQNMA QFGWDVKPYE EKGMFAMVDA FTAGIGXXXX DATA SEQUENCE XEKYIVHDLT DIREFIEVLR QAIRDINAKR VVVDSVTTLY INKPAMARSI DATA SEQUENCE ILQLKRVLAG TGCTSIFVSQ VSVGERGFGG PGVEHGVDGI IRLDLDEIDG DATA SEQUENCE ELKRSLIVWK MRGTSHSMRR HPFDITDKGI IVYPDKVLKR GKVLE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 R N 1.286 121.788 120.500 0.003 0.000 2.590 3 R HA 0.444 4.784 4.340 0.000 0.000 0.274 3 R C 0.095 176.398 176.300 0.005 0.000 1.061 3 R CA -0.567 55.534 56.100 0.002 0.000 1.081 3 R CB 0.379 30.678 30.300 -0.002 0.000 0.984 3 R HN 0.432 nan 8.270 nan 0.000 0.448 4 R N 1.419 121.923 120.500 0.007 0.000 2.664 4 R HA 0.383 4.723 4.340 0.000 0.000 0.286 4 R C -0.697 175.610 176.300 0.011 0.000 0.967 4 R CA -1.059 55.049 56.100 0.012 0.000 0.933 4 R CB 1.555 31.865 30.300 0.018 0.000 1.146 4 R HN 0.277 nan 8.270 nan 0.000 0.468 5 V N 3.930 123.859 119.914 0.026 0.000 2.370 5 V HA 0.223 4.343 4.120 0.000 0.000 0.279 5 V C 0.138 176.259 176.094 0.046 0.000 1.029 5 V CA -0.896 61.425 62.300 0.035 0.000 0.870 5 V CB 1.290 33.164 31.823 0.085 0.000 0.984 5 V HN 0.398 nan 8.190 nan 0.000 0.451 6 K N 3.165 123.568 120.400 0.005 0.000 2.312 6 K HA 0.203 4.523 4.320 0.000 0.000 0.287 6 K C 1.386 177.987 176.600 0.002 0.000 1.062 6 K CA 0.073 56.358 56.287 -0.004 0.000 0.934 6 K CB 1.233 33.712 32.500 -0.036 0.000 1.027 6 K HN 0.885 nan 8.250 nan 0.000 0.478 7 T N -0.937 113.642 114.554 0.041 0.000 2.904 7 T HA -0.021 4.329 4.350 0.000 0.000 0.267 7 T C 1.449 176.106 174.700 -0.072 0.000 1.059 7 T CA 0.988 63.135 62.100 0.078 0.000 1.137 7 T CB -0.159 68.739 68.868 0.050 0.000 0.879 7 T HN 0.756 nan 8.240 nan 0.000 0.467 8 G N 1.442 110.189 108.800 -0.088 0.000 2.212 8 G HA2 -0.234 3.726 3.960 0.000 0.000 0.266 8 G HA3 -0.234 3.726 3.960 0.000 0.000 0.266 8 G C 0.128 174.949 174.900 -0.131 0.000 0.978 8 G CA 0.197 45.234 45.100 -0.106 0.000 0.632 8 G HN 0.689 nan 8.290 nan 0.000 0.537 9 I N 2.716 123.170 120.570 -0.193 0.000 2.436 9 I HA 0.217 4.387 4.170 0.000 0.000 0.289 9 I C -1.738 174.268 176.117 -0.185 0.000 1.083 9 I CA -1.959 59.185 61.300 -0.261 0.000 1.372 9 I CB 0.847 38.544 38.000 -0.504 0.000 1.408 9 I HN -0.122 nan 8.210 nan 0.000 0.516 10 P HA -0.094 nan 4.420 nan 0.000 0.259 10 P C 0.941 178.152 177.300 -0.150 0.000 1.163 10 P CA 1.067 64.094 63.100 -0.123 0.000 0.760 10 P CB 0.406 32.035 31.700 -0.118 0.000 0.762 11 G N 1.686 110.419 108.800 -0.112 0.000 2.363 11 G HA2 -0.344 3.616 3.960 0.000 0.000 0.238 11 G HA3 -0.344 3.616 3.960 0.000 0.000 0.238 11 G C 1.101 175.944 174.900 -0.094 0.000 1.062 11 G CA 0.276 45.309 45.100 -0.112 0.000 0.629 11 G HN 0.399 nan 8.290 nan 0.000 0.514 12 V N 1.559 121.419 119.914 -0.090 0.000 2.295 12 V HA -0.104 4.016 4.120 0.000 0.000 0.246 12 V C 2.522 178.603 176.094 -0.021 0.000 1.049 12 V CA 2.757 65.029 62.300 -0.047 0.000 1.024 12 V CB -0.488 31.299 31.823 -0.060 0.000 0.648 12 V HN 0.446 nan 8.190 nan 0.000 0.447 13 D N -0.346 120.039 120.400 -0.025 0.000 2.219 13 D HA -0.135 4.505 4.640 0.000 0.000 0.205 13 D C 2.162 178.479 176.300 0.029 0.000 0.970 13 D CA 0.921 54.922 54.000 0.003 0.000 0.851 13 D CB -0.116 40.681 40.800 -0.005 0.000 0.943 13 D HN 0.482 nan 8.370 nan 0.000 0.488 14 E N 0.550 120.759 120.200 0.014 0.000 2.028 14 E HA -0.043 4.307 4.350 0.000 0.000 0.191 14 E C 2.231 178.895 176.600 0.106 0.000 0.988 14 E CA 0.341 56.767 56.400 0.043 0.000 0.799 14 E CB -0.241 29.458 29.700 -0.001 0.000 0.755 14 E HN 0.276 nan 8.360 nan 0.000 0.447 15 I N 0.357 120.943 120.570 0.027 0.000 2.335 15 I HA -0.222 3.948 4.170 0.000 0.000 0.251 15 I C 1.420 177.544 176.117 0.011 0.000 1.129 15 I CA 0.924 62.237 61.300 0.023 0.000 1.402 15 I CB -0.016 37.965 38.000 -0.032 0.000 1.069 15 I HN 0.088 nan 8.210 nan 0.000 0.424 16 L N -0.327 120.911 121.223 0.024 0.000 2.629 16 L HA 0.109 4.449 4.340 0.000 0.000 0.230 16 L C 0.168 177.093 176.870 0.092 0.000 1.151 16 L CA 0.096 54.934 54.840 -0.004 0.000 0.924 16 L CB -0.797 41.260 42.059 -0.003 0.000 1.137 16 L HN 0.328 nan 8.230 nan 0.000 0.457 17 H N -0.047 119.047 119.070 0.041 0.000 2.692 17 H HA -0.219 4.337 4.556 0.000 0.000 0.316 17 H C 1.310 176.647 175.328 0.015 0.000 1.176 17 H CA 0.011 56.074 56.048 0.025 0.000 1.142 17 H CB -1.033 28.749 29.762 0.032 0.000 1.475 17 H HN 0.670 nan 8.280 nan 0.000 0.423 18 G N -1.786 107.087 108.800 0.122 0.000 2.617 18 G HA2 0.139 4.099 3.960 0.000 0.000 0.197 18 G HA3 0.139 4.099 3.960 0.000 0.000 0.197 18 G C 0.527 175.453 174.900 0.042 0.000 1.017 18 G CA 0.348 45.486 45.100 0.063 0.000 0.713 18 G HN 1.485 nan 8.290 nan 0.000 0.481 19 G N -0.691 108.136 108.800 0.045 0.000 2.347 19 G HA2 0.360 4.320 3.960 0.000 0.000 0.341 19 G HA3 0.360 4.320 3.960 0.000 0.000 0.341 19 G C -0.585 174.327 174.900 0.022 0.000 1.287 19 G CA -0.359 44.759 45.100 0.030 0.000 0.984 19 G HN 0.984 nan 8.290 nan 0.000 0.526 20 I N 2.014 122.598 120.570 0.023 0.000 2.517 20 I HA 0.204 4.374 4.170 0.000 0.000 0.285 20 I C -1.884 174.236 176.117 0.005 0.000 1.106 20 I CA -1.326 59.974 61.300 0.000 0.000 1.402 20 I CB 1.136 39.136 38.000 -0.001 0.000 1.399 20 I HN 0.103 nan 8.210 nan 0.000 0.535 21 P HA -0.039 nan 4.420 nan 0.000 0.263 21 P C -0.203 177.093 177.300 -0.008 0.000 1.195 21 P CA -0.050 63.047 63.100 -0.004 0.000 0.762 21 P CB 0.373 32.068 31.700 -0.009 0.000 0.799 22 E N 4.040 124.240 120.200 -0.000 0.000 2.653 22 E HA -0.190 4.160 4.350 0.000 0.000 0.264 22 E C 0.356 176.949 176.600 -0.011 0.000 0.949 22 E CA 0.450 56.849 56.400 -0.000 0.000 0.953 22 E CB 0.007 29.706 29.700 -0.001 0.000 0.925 22 E HN 0.352 nan 8.360 nan 0.000 0.475 23 R N 0.920 121.413 120.500 -0.011 0.000 3.840 23 R HA -0.210 4.130 4.340 0.000 0.000 0.464 23 R C -0.390 175.879 176.300 -0.052 0.000 0.986 23 R CA 0.758 56.843 56.100 -0.024 0.000 1.305 23 R CB -1.779 28.509 30.300 -0.020 0.000 1.950 23 R HN 0.543 nan 8.270 nan 0.000 0.526 24 N N 0.615 119.279 118.700 -0.061 0.000 2.479 24 N HA 0.187 4.927 4.740 0.000 0.000 0.257 24 N C -0.500 174.910 175.510 -0.166 0.000 1.232 24 N CA 0.168 53.157 53.050 -0.102 0.000 0.920 24 N CB 0.884 39.312 38.487 -0.098 0.000 1.105 24 N HN -0.039 nan 8.380 nan 0.000 0.444 25 V N 2.820 122.590 119.914 -0.240 0.000 2.347 25 V HA 0.278 4.398 4.120 0.000 0.000 0.280 25 V C -0.339 175.520 176.094 -0.391 0.000 1.021 25 V CA -0.650 61.394 62.300 -0.427 0.000 0.847 25 V CB 1.362 32.830 31.823 -0.591 0.000 0.990 25 V HN 0.302 nan 8.190 nan 0.000 0.444 26 V N 6.756 126.441 119.914 -0.383 0.000 2.370 26 V HA 0.376 4.496 4.120 0.000 0.000 0.283 26 V C -0.098 175.832 176.094 -0.273 0.000 1.023 26 V CA -0.649 61.468 62.300 -0.306 0.000 0.857 26 V CB 1.619 33.269 31.823 -0.289 0.000 0.985 26 V HN 0.670 nan 8.190 nan 0.000 0.443 27 L N 6.107 127.199 121.223 -0.219 0.000 2.315 27 L HA 0.432 4.772 4.340 0.000 0.000 0.283 27 L C -0.425 176.334 176.870 -0.186 0.000 1.089 27 L CA 0.058 54.822 54.840 -0.128 0.000 0.833 27 L CB 0.941 42.938 42.059 -0.103 0.000 1.170 27 L HN 0.631 nan 8.230 nan 0.000 0.442 28 L N 5.240 126.367 121.223 -0.161 0.000 2.264 28 L HA 0.483 4.823 4.340 0.000 0.000 0.287 28 L C -0.149 176.639 176.870 -0.136 0.000 1.039 28 L CA 0.537 55.233 54.840 -0.240 0.000 0.829 28 L CB 0.945 42.817 42.059 -0.311 0.000 1.211 28 L HN 0.683 nan 8.230 nan 0.000 0.427 29 S N 3.338 118.970 115.700 -0.113 0.000 2.501 29 S HA 0.988 5.458 4.470 0.000 0.000 0.301 29 S C -0.293 174.319 174.600 0.020 0.000 1.096 29 S CA 0.162 58.357 58.200 -0.008 0.000 1.063 29 S CB 1.247 64.495 63.200 0.081 0.000 1.042 29 S HN 1.096 nan 8.310 nan 0.000 0.494 30 G N 1.583 110.405 108.800 0.036 0.000 2.340 30 G HA2 0.480 4.440 3.960 0.000 0.000 0.298 30 G HA3 0.480 4.440 3.960 0.000 0.000 0.298 30 G C -0.192 174.731 174.900 0.037 0.000 1.498 30 G CA -0.214 44.913 45.100 0.044 0.000 0.847 30 G HN 1.007 nan 8.290 nan 0.000 0.594 31 G N -0.161 108.662 108.800 0.037 0.000 2.611 31 G HA2 0.665 4.625 3.960 0.000 0.000 0.273 31 G HA3 0.665 4.625 3.960 0.000 0.000 0.273 31 G C -2.096 172.830 174.900 0.044 0.000 1.305 31 G CA -0.858 44.261 45.100 0.031 0.000 1.010 31 G HN 0.592 nan 8.290 nan 0.000 0.509 32 P HA 0.177 nan 4.420 nan 0.000 0.271 32 P C 0.589 177.925 177.300 0.060 0.000 1.216 32 P CA 1.141 64.270 63.100 0.049 0.000 0.771 32 P CB 1.030 32.754 31.700 0.041 0.000 0.864 33 G N 2.821 111.667 108.800 0.076 0.000 2.160 33 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 33 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 33 G C 0.638 175.603 174.900 0.108 0.000 1.008 33 G CA 0.593 45.746 45.100 0.088 0.000 0.724 33 G HN 0.696 nan 8.290 nan 0.000 0.514 34 T N -2.773 111.855 114.554 0.124 0.000 3.107 34 T HA 0.449 4.799 4.350 0.000 0.000 0.249 34 T C 2.107 176.975 174.700 0.281 0.000 1.096 34 T CA 1.277 63.482 62.100 0.176 0.000 1.012 34 T CB 0.552 69.511 68.868 0.152 0.000 0.977 34 T HN 2.133 nan 8.240 nan 0.000 0.527 35 G N 1.742 110.676 108.800 0.223 0.000 2.131 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 35 G C 0.725 175.732 174.900 0.178 0.000 0.990 35 G CA 0.263 45.510 45.100 0.245 0.000 0.671 35 G HN 0.524 nan 8.290 nan 0.000 0.521 36 K N -0.459 120.011 120.400 0.117 0.000 2.057 36 K HA -0.036 4.284 4.320 0.000 0.000 0.206 36 K C 2.564 179.245 176.600 0.134 0.000 1.050 36 K CA 1.738 58.059 56.287 0.057 0.000 0.935 36 K CB -0.260 32.251 32.500 0.018 0.000 0.715 36 K HN 0.330 nan 8.250 nan 0.000 0.439 37 T N 1.847 116.497 114.554 0.160 0.000 2.737 37 T HA -0.067 4.283 4.350 0.000 0.000 0.265 37 T C 1.950 176.776 174.700 0.211 0.000 1.038 37 T CA 1.066 63.294 62.100 0.213 0.000 1.144 37 T CB -0.184 68.807 68.868 0.204 0.000 0.866 37 T HN 0.120 nan 8.240 nan 0.000 0.434 38 I N 0.329 120.995 120.570 0.159 0.000 2.208 38 I HA -0.153 4.017 4.170 0.000 0.000 0.245 38 I C 2.120 178.289 176.117 0.087 0.000 1.097 38 I CA 1.307 62.644 61.300 0.061 0.000 1.363 38 I CB -0.394 37.572 38.000 -0.055 0.000 1.051 38 I HN 0.146 nan 8.210 nan 0.000 0.413 39 F N 1.984 121.914 119.950 -0.033 0.000 2.102 39 F HA -0.286 4.241 4.527 0.000 0.000 0.298 39 F C 2.905 178.688 175.800 -0.028 0.000 1.105 39 F CA 1.830 59.784 58.000 -0.076 0.000 1.239 39 F CB -0.510 38.419 39.000 -0.118 0.000 0.991 39 F HN 0.132 nan 8.300 nan 0.000 0.474 40 S N -0.580 115.364 115.700 0.407 0.000 2.402 40 S HA -0.226 4.244 4.470 0.000 0.000 0.229 40 S C 1.842 176.646 174.600 0.339 0.000 1.021 40 S CA 1.278 59.701 58.200 0.372 0.000 0.974 40 S CB -0.715 62.671 63.200 0.311 0.000 0.800 40 S HN 0.651 nan 8.310 nan 0.000 0.484 41 Q N 0.524 120.443 119.800 0.198 0.000 2.137 41 Q HA 0.008 4.348 4.340 0.000 0.000 0.198 41 Q C 2.448 178.264 176.000 -0.307 0.000 0.960 41 Q CA 1.154 56.989 55.803 0.054 0.000 0.847 41 Q CB -0.212 28.567 28.738 0.068 0.000 0.915 41 Q HN 0.698 nan 8.270 nan 0.000 0.448 42 Q N -0.105 119.376 119.800 -0.531 0.000 2.124 42 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 42 Q C 1.762 177.513 176.000 -0.416 0.000 0.977 42 Q CA 1.142 56.425 55.803 -0.866 0.000 0.850 42 Q CB -0.036 28.316 28.738 -0.643 0.000 0.901 42 Q HN 0.368 nan 8.270 nan 0.000 0.429 43 F N 0.422 120.169 119.950 -0.338 0.000 2.171 43 F HA -0.174 4.353 4.527 0.000 0.000 0.300 43 F C 1.477 177.192 175.800 -0.142 0.000 1.090 43 F CA 1.254 59.127 58.000 -0.212 0.000 1.293 43 F CB -0.105 38.848 39.000 -0.079 0.000 1.013 43 F HN 0.020 nan 8.300 nan 0.000 0.486 44 L N -0.855 120.247 121.223 -0.202 0.000 2.095 44 L HA -0.183 4.157 4.340 0.000 0.000 0.204 44 L C 2.556 179.275 176.870 -0.250 0.000 1.080 44 L CA 1.121 55.831 54.840 -0.218 0.000 0.759 44 L CB -1.023 41.151 42.059 0.192 0.000 0.914 44 L HN 0.475 nan 8.230 nan 0.000 0.439 45 W N 1.802 122.814 121.300 -0.480 0.000 2.354 45 W HA -0.229 4.431 4.660 0.000 0.000 0.315 45 W C 2.121 178.346 176.519 -0.490 0.000 1.206 45 W CA 1.596 58.599 57.345 -0.569 0.000 1.290 45 W CB -0.248 28.683 29.460 -0.882 0.000 1.152 45 W HN 0.256 nan 8.180 nan 0.000 0.489 46 N N 0.539 118.980 118.700 -0.432 0.000 2.149 46 N HA -0.145 4.595 4.740 0.000 0.000 0.188 46 N C 1.926 177.161 175.510 -0.458 0.000 1.019 46 N CA 2.015 54.816 53.050 -0.414 0.000 0.857 46 N CB -1.295 37.032 38.487 -0.267 0.000 0.997 46 N HN 0.319 nan 8.380 nan 0.000 0.426 47 G N 1.468 109.978 108.800 -0.483 0.000 2.421 47 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 47 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 47 G C 1.665 176.309 174.900 -0.426 0.000 1.171 47 G CA 0.512 45.352 45.100 -0.432 0.000 0.775 47 G HN 0.247 nan 8.290 nan 0.000 0.543 48 L N 0.074 120.952 121.223 -0.576 0.000 2.013 48 L HA -0.126 4.214 4.340 0.000 0.000 0.212 48 L C 2.868 179.368 176.870 -0.616 0.000 1.073 48 L CA 1.552 55.957 54.840 -0.725 0.000 0.753 48 L CB -0.445 40.790 42.059 -1.373 0.000 0.890 48 L HN 0.157 nan 8.230 nan 0.000 0.432 49 K N -0.336 119.630 120.400 -0.723 0.000 2.360 49 K HA -0.124 4.196 4.320 0.000 0.000 0.201 49 K C 1.751 178.202 176.600 -0.248 0.000 1.046 49 K CA 1.213 57.233 56.287 -0.445 0.000 0.940 49 K CB -0.053 32.176 32.500 -0.451 0.000 0.748 49 K HN 0.383 nan 8.250 nan 0.000 0.465 50 M N -1.060 118.386 119.600 -0.256 0.000 2.371 50 M HA 0.111 4.591 4.480 0.000 0.000 0.246 50 M C 0.659 176.880 176.300 -0.131 0.000 1.103 50 M CA 0.235 55.434 55.300 -0.167 0.000 1.010 50 M CB 1.254 33.753 32.600 -0.169 0.000 1.457 50 M HN 0.307 nan 8.290 nan 0.000 0.486 51 G N 1.446 110.164 108.800 -0.136 0.000 2.143 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 51 G C -0.313 174.533 174.900 -0.090 0.000 0.981 51 G CA -0.147 44.904 45.100 -0.081 0.000 0.665 51 G HN 0.536 nan 8.290 nan 0.000 0.528 52 E N 1.221 121.336 120.200 -0.141 0.000 2.081 52 E HA 0.375 4.725 4.350 0.000 0.000 0.281 52 E C -2.464 174.055 176.600 -0.135 0.000 0.986 52 E CA -1.975 54.345 56.400 -0.133 0.000 0.796 52 E CB 1.336 30.936 29.700 -0.168 0.000 1.085 52 E HN 0.164 nan 8.360 nan 0.000 0.398 53 P HA 0.040 nan 4.420 nan 0.000 0.268 53 P C -0.320 176.930 177.300 -0.082 0.000 1.204 53 P CA 0.026 63.096 63.100 -0.050 0.000 0.768 53 P CB 0.916 32.599 31.700 -0.029 0.000 0.842 54 G N 1.994 110.758 108.800 -0.060 0.000 2.574 54 G HA2 0.761 4.721 3.960 0.000 0.000 0.299 54 G HA3 0.761 4.721 3.960 0.000 0.000 0.299 54 G C -1.528 173.138 174.900 -0.389 0.000 1.298 54 G CA -0.627 44.397 45.100 -0.126 0.000 0.952 54 G HN 0.381 nan 8.290 nan 0.000 0.477 55 I N 0.288 120.667 120.570 -0.320 0.000 2.533 55 I HA 0.281 4.451 4.170 0.000 0.000 0.290 55 I C -1.637 174.364 176.117 -0.193 0.000 1.056 55 I CA -0.820 60.223 61.300 -0.428 0.000 1.057 55 I CB 2.643 40.452 38.000 -0.319 0.000 1.240 55 I HN 0.530 nan 8.210 nan 0.000 0.423 56 Y N 6.780 126.884 120.300 -0.327 0.000 2.356 56 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 56 Y C -0.789 175.066 175.900 -0.076 0.000 0.958 56 Y CA -0.716 57.348 58.100 -0.060 0.000 1.196 56 Y CB 1.277 39.815 38.460 0.130 0.000 1.137 56 Y HN 0.235 nan 8.280 nan 0.000 0.485 57 V N 6.767 126.474 119.914 -0.346 0.000 2.353 57 V HA 0.498 4.618 4.120 0.000 0.000 0.264 57 V C 0.238 176.150 176.094 -0.302 0.000 1.049 57 V CA -0.497 61.652 62.300 -0.252 0.000 0.896 57 V CB 0.343 32.050 31.823 -0.193 0.000 1.025 57 V HN 0.909 nan 8.190 nan 0.000 0.475 58 A N 5.517 128.296 122.820 -0.068 0.000 2.269 58 A HA 0.717 5.037 4.320 0.000 0.000 0.302 58 A C 0.222 177.865 177.584 0.098 0.000 1.266 58 A CA -0.210 51.862 52.037 0.059 0.000 0.894 58 A CB 0.353 19.479 19.000 0.210 0.000 1.147 58 A HN 0.797 nan 8.150 nan 0.000 0.537 59 L N 1.341 122.625 121.223 0.100 0.000 2.966 59 L HA 0.255 4.595 4.340 0.000 0.000 0.262 59 L C 1.308 178.356 176.870 0.297 0.000 1.165 59 L CA 0.452 55.411 54.840 0.198 0.000 0.978 59 L CB 0.368 42.485 42.059 0.097 0.000 1.337 59 L HN 0.619 nan 8.230 nan 0.000 0.563 60 E N -0.072 120.230 120.200 0.170 0.000 2.434 60 E HA 0.274 4.624 4.350 0.000 0.000 0.207 60 E C 0.024 176.531 176.600 -0.154 0.000 0.929 60 E CA 0.328 56.812 56.400 0.139 0.000 1.001 60 E CB 0.953 30.704 29.700 0.086 0.000 1.016 60 E HN 0.433 nan 8.360 nan 0.000 0.502 61 E N -0.198 119.645 120.200 -0.596 0.000 2.429 61 E HA 0.238 4.588 4.350 0.000 0.000 0.276 61 E C -0.687 175.136 176.600 -1.296 0.000 0.953 61 E CA -0.720 55.021 56.400 -1.098 0.000 0.787 61 E CB 1.863 31.351 29.700 -0.354 0.000 1.307 61 E HN 0.013 nan 8.360 nan 0.000 0.458 62 H N 1.631 120.045 119.070 -1.092 0.000 2.629 62 H HA 0.093 4.649 4.556 0.000 0.000 0.357 62 H C -1.865 173.411 175.328 -0.087 0.000 1.121 62 H CA -1.528 54.359 56.048 -0.268 0.000 1.406 62 H CB 1.357 31.162 29.762 0.071 0.000 1.456 62 H HN 0.189 nan 8.280 nan 0.000 0.579 63 P HA -0.195 nan 4.420 nan 0.000 0.217 63 P C 1.671 179.042 177.300 0.118 0.000 1.148 63 P CA 0.927 63.988 63.100 -0.066 0.000 0.834 63 P CB 0.306 31.935 31.700 -0.118 0.000 0.783 64 V N -0.753 119.391 119.914 0.383 0.000 2.287 64 V HA -0.291 3.829 4.120 0.000 0.000 0.248 64 V C 2.335 178.512 176.094 0.139 0.000 1.053 64 V CA 1.992 64.458 62.300 0.276 0.000 1.027 64 V CB -1.228 30.756 31.823 0.267 0.000 0.646 64 V HN 0.127 nan 8.190 nan 0.000 0.447 65 Q N -0.489 119.384 119.800 0.121 0.000 2.123 65 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 65 Q C 2.179 178.185 176.000 0.011 0.000 0.966 65 Q CA 1.339 57.164 55.803 0.038 0.000 0.845 65 Q CB -0.488 28.253 28.738 0.006 0.000 0.907 65 Q HN 0.537 nan 8.270 nan 0.000 0.439 66 V N 0.820 120.734 119.914 0.001 0.000 2.407 66 V HA -0.282 3.838 4.120 0.000 0.000 0.248 66 V C 2.074 178.150 176.094 -0.030 0.000 1.055 66 V CA 1.928 64.199 62.300 -0.048 0.000 1.049 66 V CB -0.488 31.270 31.823 -0.109 0.000 0.662 66 V HN 0.316 nan 8.190 nan 0.000 0.455 67 R N -0.203 120.306 120.500 0.016 0.000 2.081 67 R HA -0.170 4.170 4.340 0.000 0.000 0.235 67 R C 2.442 178.742 176.300 -0.001 0.000 1.131 67 R CA 1.579 57.693 56.100 0.022 0.000 0.960 67 R CB -0.367 29.969 30.300 0.060 0.000 0.856 67 R HN 0.612 nan 8.270 nan 0.000 0.436 68 Q N 0.324 120.123 119.800 -0.001 0.000 2.050 68 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 68 Q C 1.831 177.797 176.000 -0.056 0.000 0.980 68 Q CA 1.275 57.062 55.803 -0.027 0.000 0.840 68 Q CB -0.127 28.600 28.738 -0.019 0.000 0.898 68 Q HN 0.348 nan 8.270 nan 0.000 0.424 69 N N 0.375 119.056 118.700 -0.032 0.000 2.166 69 N HA -0.104 4.636 4.740 0.000 0.000 0.186 69 N C 1.718 177.240 175.510 0.019 0.000 1.019 69 N CA 1.224 54.260 53.050 -0.024 0.000 0.856 69 N CB -0.141 38.371 38.487 0.042 0.000 0.993 69 N HN 0.285 nan 8.380 nan 0.000 0.426 70 M N 0.535 120.169 119.600 0.057 0.000 2.175 70 M HA -0.036 4.444 4.480 0.000 0.000 0.264 70 M C 2.200 178.444 176.300 -0.094 0.000 1.063 70 M CA 1.133 56.513 55.300 0.134 0.000 1.119 70 M CB -0.208 32.481 32.600 0.148 0.000 1.377 70 M HN 0.117 nan 8.290 nan 0.000 0.415 71 A N -0.009 122.735 122.820 -0.126 0.000 1.978 71 A HA -0.206 4.114 4.320 0.000 0.000 0.220 71 A C 1.928 179.330 177.584 -0.303 0.000 1.170 71 A CA 1.455 53.374 52.037 -0.196 0.000 0.636 71 A CB -0.674 18.255 19.000 -0.120 0.000 0.810 71 A HN 0.581 nan 8.150 nan 0.000 0.448 72 Q N -2.108 117.487 119.800 -0.342 0.000 2.488 72 Q HA -0.021 4.319 4.340 0.000 0.000 0.211 72 Q C 0.567 176.144 176.000 -0.704 0.000 0.967 72 Q CA 0.687 56.208 55.803 -0.470 0.000 0.926 72 Q CB -0.081 28.362 28.738 -0.492 0.000 0.992 72 Q HN 0.761 nan 8.270 nan 0.000 0.506 73 F N -1.028 118.469 119.950 -0.755 0.000 2.695 73 F HA 0.258 4.785 4.527 0.000 0.000 0.303 73 F C 1.352 176.369 175.800 -1.304 0.000 1.091 73 F CA 0.513 57.806 58.000 -1.179 0.000 1.300 73 F CB 1.131 38.850 39.000 -2.135 0.000 1.071 73 F HN 0.080 nan 8.300 nan 0.000 0.578 74 G N -0.957 107.367 108.800 -0.794 0.000 2.134 74 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 74 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 74 G C -0.375 174.092 174.900 -0.721 0.000 0.993 74 G CA -0.463 44.290 45.100 -0.579 0.000 0.669 74 G HN 0.161 nan 8.290 nan 0.000 0.519 75 W N 1.653 122.469 121.300 -0.806 0.000 2.313 75 W HA 0.591 5.251 4.660 0.000 0.000 0.315 75 W C -0.462 175.605 176.519 -0.753 0.000 0.917 75 W CA -2.138 54.275 57.345 -1.553 0.000 1.626 75 W CB 0.210 28.927 29.460 -1.239 0.000 1.574 75 W HN 0.156 nan 8.180 nan 0.000 0.395 76 D N 1.966 122.203 120.400 -0.272 0.000 2.365 76 D HA 0.119 4.760 4.640 0.000 0.000 0.237 76 D C 1.152 177.669 176.300 0.360 0.000 1.190 76 D CA -0.020 54.023 54.000 0.072 0.000 0.867 76 D CB 1.487 42.343 40.800 0.093 0.000 1.050 76 D HN 0.148 nan 8.370 nan 0.000 0.491 77 V N 2.132 122.158 119.914 0.187 0.000 3.306 77 V HA -0.006 4.114 4.120 0.000 0.000 0.264 77 V C 1.973 178.185 176.094 0.197 0.000 1.149 77 V CA 0.533 62.904 62.300 0.118 0.000 1.143 77 V CB -0.393 31.133 31.823 -0.495 0.000 0.767 77 V HN 0.156 nan 8.190 nan 0.000 0.476 78 K N 1.750 122.242 120.400 0.154 0.000 2.015 78 K HA -0.083 4.237 4.320 0.000 0.000 0.216 78 K C 0.105 176.768 176.600 0.105 0.000 1.052 78 K CA 2.543 58.906 56.287 0.126 0.000 0.937 78 K CB -2.119 30.432 32.500 0.085 0.000 0.719 78 K HN 0.452 nan 8.250 nan 0.000 0.446 79 P HA -0.165 nan 4.420 nan 0.000 0.217 79 P C 0.870 178.080 177.300 -0.149 0.000 1.148 79 P CA 1.344 64.392 63.100 -0.087 0.000 0.828 79 P CB -0.040 31.548 31.700 -0.186 0.000 0.783 80 Y N -0.367 119.967 120.300 0.056 0.000 2.286 80 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 80 Y C 2.364 178.341 175.900 0.127 0.000 1.124 80 Y CA 1.063 59.200 58.100 0.061 0.000 1.178 80 Y CB -0.788 37.687 38.460 0.024 0.000 1.010 80 Y HN 0.023 nan 8.280 nan 0.000 0.536 81 E N 0.214 120.596 120.200 0.303 0.000 2.150 81 E HA -0.196 4.154 4.350 0.000 0.000 0.193 81 E C 1.682 178.385 176.600 0.171 0.000 0.985 81 E CA 1.199 57.767 56.400 0.280 0.000 0.814 81 E CB -0.085 29.783 29.700 0.281 0.000 0.752 81 E HN 0.609 nan 8.360 nan 0.000 0.466 82 E N 0.444 120.713 120.200 0.115 0.000 2.274 82 E HA -0.086 4.264 4.350 0.000 0.000 0.194 82 E C 1.434 178.065 176.600 0.051 0.000 0.996 82 E CA 0.528 56.968 56.400 0.066 0.000 0.840 82 E CB 0.148 29.868 29.700 0.034 0.000 0.772 82 E HN 0.066 nan 8.360 nan 0.000 0.491 83 K N -0.260 120.174 120.400 0.057 0.000 2.404 83 K HA 0.071 4.391 4.320 0.000 0.000 0.194 83 K C 0.699 177.345 176.600 0.076 0.000 1.023 83 K CA 0.428 56.741 56.287 0.043 0.000 1.094 83 K CB 0.840 33.344 32.500 0.006 0.000 0.841 83 K HN 0.186 nan 8.250 nan 0.000 0.523 84 G N 1.838 110.703 108.800 0.108 0.000 2.221 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 84 G C 0.498 175.469 174.900 0.118 0.000 1.041 84 G CA 0.344 45.511 45.100 0.111 0.000 0.807 84 G HN 0.281 nan 8.290 nan 0.000 0.502 85 M N -1.793 117.913 119.600 0.175 0.000 2.308 85 M HA 0.454 4.934 4.480 0.000 0.000 0.269 85 M C 0.361 176.795 176.300 0.223 0.000 1.040 85 M CA 0.271 55.678 55.300 0.178 0.000 1.024 85 M CB 0.693 33.436 32.600 0.238 0.000 1.465 85 M HN 0.253 nan 8.290 nan 0.000 0.517 86 F N 0.370 120.372 119.950 0.087 0.000 2.626 86 F HA 0.742 5.269 4.527 0.000 0.000 0.311 86 F C -1.601 174.254 175.800 0.091 0.000 1.088 86 F CA -0.966 57.072 58.000 0.063 0.000 0.949 86 F CB 1.495 40.549 39.000 0.091 0.000 1.322 86 F HN -0.168 nan 8.300 nan 0.000 0.461 87 A N 5.197 127.622 122.820 -0.659 0.000 2.547 87 A HA 0.759 5.079 4.320 0.000 0.000 0.297 87 A C -1.852 175.478 177.584 -0.423 0.000 1.056 87 A CA -0.767 51.097 52.037 -0.289 0.000 0.688 87 A CB 1.704 20.542 19.000 -0.270 0.000 1.282 87 A HN 0.612 nan 8.150 nan 0.000 0.400 88 M N 2.310 121.902 119.600 -0.013 0.000 2.227 88 M HA 0.405 4.885 4.480 0.000 0.000 0.335 88 M C -0.893 175.441 176.300 0.057 0.000 1.053 88 M CA -0.582 54.757 55.300 0.066 0.000 0.973 88 M CB 1.395 34.113 32.600 0.197 0.000 1.623 88 M HN 0.398 nan 8.290 nan 0.000 0.434 89 V N 2.582 122.476 119.914 -0.032 0.000 2.370 89 V HA 0.155 4.275 4.120 0.000 0.000 0.279 89 V C -0.163 175.905 176.094 -0.044 0.000 1.029 89 V CA -0.678 61.581 62.300 -0.068 0.000 0.870 89 V CB 1.565 33.241 31.823 -0.246 0.000 0.984 89 V HN 0.711 nan 8.190 nan 0.000 0.451 90 D N 4.784 125.165 120.400 -0.030 0.000 2.453 90 D HA 0.407 5.047 4.640 0.000 0.000 0.223 90 D C 0.528 176.823 176.300 -0.007 0.000 1.183 90 D CA -0.053 53.929 54.000 -0.030 0.000 0.933 90 D CB 1.118 41.882 40.800 -0.059 0.000 1.038 90 D HN 0.625 nan 8.370 nan 0.000 0.513 91 A N 3.565 126.411 122.820 0.043 0.000 2.637 91 A HA 0.194 4.514 4.320 0.000 0.000 0.293 91 A C 0.596 178.281 177.584 0.169 0.000 1.216 91 A CA -0.559 51.523 52.037 0.075 0.000 0.956 91 A CB -0.495 18.564 19.000 0.099 0.000 1.174 91 A HN 0.549 nan 8.150 nan 0.000 0.525 92 F N -0.071 119.889 119.950 0.017 0.000 2.390 92 F HA 0.071 4.598 4.527 0.000 0.000 0.281 92 F C 2.108 177.951 175.800 0.073 0.000 1.016 92 F CA 1.983 60.011 58.000 0.048 0.000 1.286 92 F CB -0.353 38.682 39.000 0.058 0.000 1.134 92 F HN 0.142 nan 8.300 nan 0.000 0.597 93 T N 1.448 115.986 114.554 -0.028 0.000 2.620 93 T HA -0.317 4.034 4.350 0.000 0.000 0.267 93 T C 2.143 176.753 174.700 -0.151 0.000 1.044 93 T CA 2.094 64.121 62.100 -0.121 0.000 1.161 93 T CB -1.130 67.805 68.868 0.112 0.000 0.862 93 T HN 0.388 nan 8.240 nan 0.000 0.438 94 A N 1.267 124.057 122.820 -0.050 0.000 2.024 94 A HA 0.066 4.386 4.320 0.000 0.000 0.220 94 A C 2.622 180.167 177.584 -0.066 0.000 1.164 94 A CA 1.889 53.914 52.037 -0.020 0.000 0.643 94 A CB -1.329 17.690 19.000 0.031 0.000 0.806 94 A HN 0.561 nan 8.150 nan 0.000 0.451 95 G N 0.235 108.960 108.800 -0.124 0.000 2.448 95 G HA2 0.028 3.988 3.960 0.000 0.000 0.219 95 G HA3 0.028 3.988 3.960 0.000 0.000 0.219 95 G C 1.028 175.839 174.900 -0.148 0.000 1.127 95 G CA 1.120 46.146 45.100 -0.123 0.000 0.766 95 G HN 1.042 nan 8.290 nan 0.000 0.552 96 I N -3.314 117.122 120.570 -0.224 0.000 3.083 96 I HA 0.580 4.750 4.170 0.000 0.000 0.336 96 I C 0.696 176.740 176.117 -0.122 0.000 1.497 96 I CA -0.317 60.882 61.300 -0.169 0.000 0.936 96 I CB 0.260 38.132 38.000 -0.214 0.000 1.671 96 I HN 0.225 nan 8.210 nan 0.000 0.535 104 K N 2.292 122.621 120.400 -0.118 0.000 2.113 104 K HA -0.101 4.219 4.320 0.000 0.000 0.208 104 K C -0.264 176.022 176.600 -0.523 0.000 1.047 104 K CA 1.395 57.469 56.287 -0.355 0.000 0.928 104 K CB 0.045 32.234 32.500 -0.518 0.000 0.716 104 K HN 0.422 nan 8.250 nan 0.000 0.446 105 Y N 0.416 120.692 120.300 -0.040 0.000 2.345 105 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 105 Y C -0.434 175.393 175.900 -0.121 0.000 0.959 105 Y CA -0.837 57.211 58.100 -0.087 0.000 1.204 105 Y CB 1.107 39.505 38.460 -0.103 0.000 1.135 105 Y HN -0.115 nan 8.280 nan 0.000 0.477 106 I N 3.291 123.830 120.570 -0.052 0.000 2.686 106 I HA 0.479 4.649 4.170 0.000 0.000 0.295 106 I C -1.147 174.770 176.117 -0.332 0.000 1.114 106 I CA -1.225 59.960 61.300 -0.192 0.000 1.038 106 I CB 2.438 40.278 38.000 -0.266 0.000 1.238 106 I HN 0.120 nan 8.210 nan 0.000 0.420 107 V N 4.869 124.622 119.914 -0.269 0.000 2.313 107 V HA 0.211 4.331 4.120 0.000 0.000 0.278 107 V C 0.371 176.367 176.094 -0.163 0.000 1.017 107 V CA -0.350 61.830 62.300 -0.201 0.000 0.823 107 V CB 0.839 32.613 31.823 -0.082 0.000 1.010 107 V HN 0.733 nan 8.190 nan 0.000 0.443 108 H N 1.669 120.761 119.070 0.038 0.000 2.470 108 H HA 0.074 4.630 4.556 0.000 0.000 0.289 108 H C 0.458 175.805 175.328 0.032 0.000 1.033 108 H CA 1.000 57.067 56.048 0.032 0.000 1.331 108 H CB 0.451 30.228 29.762 0.026 0.000 1.414 108 H HN 0.659 nan 8.280 nan 0.000 0.545 109 D N -0.474 120.013 120.400 0.145 0.000 2.788 109 D HA 0.159 4.799 4.640 0.000 0.000 0.247 109 D C -0.481 175.872 176.300 0.088 0.000 1.236 109 D CA -0.427 53.633 54.000 0.100 0.000 0.898 109 D CB 1.300 42.154 40.800 0.090 0.000 1.401 109 D HN 0.038 nan 8.370 nan 0.000 0.549 110 L N 3.273 124.535 121.223 0.065 0.000 2.818 110 L HA 0.188 4.528 4.340 0.000 0.000 0.243 110 L C 1.667 178.551 176.870 0.023 0.000 1.185 110 L CA -0.076 54.797 54.840 0.054 0.000 0.988 110 L CB 0.173 42.257 42.059 0.041 0.000 1.292 110 L HN 0.471 nan 8.230 nan 0.000 0.519 111 T N -0.423 114.149 114.554 0.029 0.000 2.665 111 T HA -0.105 4.245 4.350 0.000 0.000 0.268 111 T C 0.405 175.115 174.700 0.016 0.000 1.035 111 T CA 1.351 63.462 62.100 0.019 0.000 1.151 111 T CB -0.073 68.808 68.868 0.023 0.000 0.862 111 T HN 0.281 nan 8.240 nan 0.000 0.438 112 D N -1.036 119.379 120.400 0.026 0.000 2.419 112 D HA 0.413 5.053 4.640 0.000 0.000 0.234 112 D C 0.352 176.669 176.300 0.028 0.000 1.014 112 D CA -0.784 53.229 54.000 0.021 0.000 0.919 112 D CB 1.487 42.304 40.800 0.028 0.000 1.366 112 D HN -0.129 nan 8.370 nan 0.000 0.490 113 I N 1.074 121.651 120.570 0.011 0.000 3.564 113 I HA 0.021 4.191 4.170 0.000 0.000 0.294 113 I C 1.962 178.132 176.117 0.089 0.000 1.289 113 I CA 0.677 61.983 61.300 0.009 0.000 1.325 113 I CB -0.257 37.712 38.000 -0.053 0.000 1.039 113 I HN 0.252 nan 8.210 nan 0.000 0.474 114 R N 1.036 121.580 120.500 0.074 0.000 2.080 114 R HA -0.223 4.117 4.340 0.000 0.000 0.236 114 R C 2.254 178.615 176.300 0.102 0.000 1.137 114 R CA 2.230 58.377 56.100 0.079 0.000 0.943 114 R CB -0.516 29.818 30.300 0.057 0.000 0.846 114 R HN 0.511 nan 8.270 nan 0.000 0.431 115 E N -1.106 119.159 120.200 0.107 0.000 2.150 115 E HA -0.204 4.146 4.350 0.000 0.000 0.193 115 E C 1.699 178.365 176.600 0.109 0.000 0.985 115 E CA 0.994 57.452 56.400 0.098 0.000 0.814 115 E CB -0.175 29.582 29.700 0.096 0.000 0.752 115 E HN 0.390 nan 8.360 nan 0.000 0.466 116 F N 1.225 121.170 119.950 -0.007 0.000 2.102 116 F HA -0.173 4.354 4.527 0.000 0.000 0.298 116 F C 1.942 177.728 175.800 -0.023 0.000 1.105 116 F CA 1.542 59.528 58.000 -0.025 0.000 1.239 116 F CB -0.125 38.854 39.000 -0.036 0.000 0.991 116 F HN -0.010 nan 8.300 nan 0.000 0.474 117 I N 0.202 120.941 120.570 0.282 0.000 2.142 117 I HA -0.293 3.877 4.170 0.000 0.000 0.240 117 I C 2.315 178.465 176.117 0.054 0.000 1.078 117 I CA 1.721 63.122 61.300 0.168 0.000 1.343 117 I CB -0.670 37.414 38.000 0.140 0.000 1.046 117 I HN 0.185 nan 8.210 nan 0.000 0.405 118 E N 0.396 120.626 120.200 0.049 0.000 2.070 118 E HA -0.227 4.123 4.350 0.000 0.000 0.197 118 E C 2.290 178.888 176.600 -0.002 0.000 1.004 118 E CA 1.698 58.114 56.400 0.027 0.000 0.805 118 E CB -0.196 29.527 29.700 0.038 0.000 0.744 118 E HN 0.322 nan 8.360 nan 0.000 0.451 119 V N 1.235 121.128 119.914 -0.036 0.000 2.427 119 V HA -0.217 3.903 4.120 0.000 0.000 0.248 119 V C 2.267 178.270 176.094 -0.151 0.000 1.051 119 V CA 1.302 63.562 62.300 -0.067 0.000 1.048 119 V CB -0.365 31.388 31.823 -0.116 0.000 0.666 119 V HN 0.214 nan 8.190 nan 0.000 0.456 120 L N 0.301 121.396 121.223 -0.213 0.000 2.046 120 L HA -0.114 4.226 4.340 0.000 0.000 0.208 120 L C 2.549 179.330 176.870 -0.148 0.000 1.077 120 L CA 1.871 56.569 54.840 -0.237 0.000 0.747 120 L CB -0.670 41.278 42.059 -0.184 0.000 0.896 120 L HN 0.146 nan 8.230 nan 0.000 0.432 121 R N -1.063 119.395 120.500 -0.071 0.000 2.091 121 R HA -0.171 4.169 4.340 0.000 0.000 0.238 121 R C 2.324 178.598 176.300 -0.043 0.000 1.136 121 R CA 1.356 57.433 56.100 -0.038 0.000 0.959 121 R CB -0.372 29.925 30.300 -0.004 0.000 0.856 121 R HN 0.455 nan 8.270 nan 0.000 0.437 122 Q N 0.226 120.008 119.800 -0.030 0.000 2.050 122 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 122 Q C 2.099 178.091 176.000 -0.014 0.000 0.980 122 Q CA 2.023 57.841 55.803 0.025 0.000 0.840 122 Q CB -0.317 28.484 28.738 0.105 0.000 0.898 122 Q HN 0.346 nan 8.270 nan 0.000 0.424 123 A N 0.437 123.119 122.820 -0.231 0.000 1.933 123 A HA -0.143 4.177 4.320 0.000 0.000 0.218 123 A C 2.196 179.613 177.584 -0.279 0.000 1.175 123 A CA 1.128 52.828 52.037 -0.562 0.000 0.628 123 A CB -0.639 17.759 19.000 -1.002 0.000 0.814 123 A HN 0.371 nan 8.150 nan 0.000 0.444 124 I N 0.040 120.497 120.570 -0.189 0.000 2.142 124 I HA -0.329 3.841 4.170 0.000 0.000 0.240 124 I C 2.803 178.881 176.117 -0.065 0.000 1.078 124 I CA 1.983 63.213 61.300 -0.116 0.000 1.343 124 I CB -0.403 37.550 38.000 -0.079 0.000 1.046 124 I HN 0.494 nan 8.210 nan 0.000 0.405 125 R N 0.613 121.091 120.500 -0.037 0.000 2.115 125 R HA -0.125 4.215 4.340 0.000 0.000 0.230 125 R C 1.571 177.874 176.300 0.005 0.000 1.111 125 R CA 1.597 57.691 56.100 -0.010 0.000 0.976 125 R CB -0.691 29.610 30.300 0.002 0.000 0.870 125 R HN 0.209 nan 8.270 nan 0.000 0.445 126 D N 1.647 122.059 120.400 0.021 0.000 2.123 126 D HA -0.140 4.500 4.640 0.000 0.000 0.196 126 D C 1.778 178.106 176.300 0.046 0.000 0.992 126 D CA 1.859 55.896 54.000 0.062 0.000 0.833 126 D CB 0.032 40.926 40.800 0.156 0.000 0.954 126 D HN 0.590 nan 8.370 nan 0.000 0.455 127 I N -3.970 116.608 120.570 0.012 0.000 4.025 127 I HA 0.221 4.391 4.170 0.000 0.000 0.336 127 I C -0.686 175.427 176.117 -0.007 0.000 1.390 127 I CA -0.226 61.081 61.300 0.011 0.000 1.099 127 I CB 0.193 38.193 38.000 0.000 0.000 1.049 127 I HN -0.204 nan 8.210 nan 0.000 0.394 128 N N 2.279 120.969 118.700 -0.016 0.000 2.727 128 N HA -0.166 4.574 4.740 0.000 0.000 0.251 128 N C 0.389 175.878 175.510 -0.035 0.000 1.040 128 N CA 0.837 53.875 53.050 -0.020 0.000 0.712 128 N CB -1.140 37.342 38.487 -0.010 0.000 0.912 128 N HN 0.691 nan 8.380 nan 0.000 0.545 129 A N 0.219 123.007 122.820 -0.053 0.000 2.483 129 A HA 0.201 4.521 4.320 0.000 0.000 0.238 129 A C 1.316 178.868 177.584 -0.053 0.000 1.070 129 A CA 0.491 52.486 52.037 -0.069 0.000 0.770 129 A CB 0.603 19.544 19.000 -0.098 0.000 1.008 129 A HN 0.266 nan 8.150 nan 0.000 0.497 130 K N 0.556 120.920 120.400 -0.061 0.000 2.462 130 K HA 0.140 4.460 4.320 0.000 0.000 0.201 130 K C 0.157 176.736 176.600 -0.035 0.000 1.268 130 K CA 0.697 56.955 56.287 -0.049 0.000 0.933 130 K CB 0.510 32.971 32.500 -0.066 0.000 1.162 130 K HN 0.766 nan 8.250 nan 0.000 0.527 131 R N 0.939 121.401 120.500 -0.062 0.000 2.534 131 R HA 0.566 4.906 4.340 0.000 0.000 0.301 131 R C -0.880 175.446 176.300 0.042 0.000 0.961 131 R CA -0.585 55.506 56.100 -0.016 0.000 0.871 131 R CB 2.432 32.554 30.300 -0.296 0.000 1.170 131 R HN -0.248 nan 8.270 nan 0.000 0.446 132 V N 2.815 122.829 119.914 0.168 0.000 2.789 132 V HA 0.492 4.612 4.120 0.000 0.000 0.311 132 V C -0.719 175.508 176.094 0.221 0.000 1.073 132 V CA -0.833 61.542 62.300 0.126 0.000 0.921 132 V CB 2.591 34.463 31.823 0.082 0.000 1.009 132 V HN 0.441 nan 8.190 nan 0.000 0.426 133 V N 4.045 124.046 119.914 0.145 0.000 2.577 133 V HA 0.507 4.627 4.120 0.000 0.000 0.303 133 V C -0.710 175.327 176.094 -0.094 0.000 1.042 133 V CA -0.563 61.801 62.300 0.107 0.000 0.872 133 V CB 2.274 34.207 31.823 0.184 0.000 0.998 133 V HN 0.600 nan 8.190 nan 0.000 0.423 134 V N 3.652 123.548 119.914 -0.029 0.000 2.313 134 V HA 0.481 4.601 4.120 0.000 0.000 0.278 134 V C -0.717 175.268 176.094 -0.183 0.000 1.017 134 V CA -0.342 61.875 62.300 -0.139 0.000 0.823 134 V CB 1.583 33.306 31.823 -0.167 0.000 1.010 134 V HN 0.860 nan 8.190 nan 0.000 0.443 135 D N 3.616 123.841 120.400 -0.292 0.000 2.446 135 D HA 0.476 5.116 4.640 0.000 0.000 0.251 135 D C -0.231 176.019 176.300 -0.083 0.000 1.137 135 D CA 0.116 54.015 54.000 -0.169 0.000 0.890 135 D CB 1.682 42.383 40.800 -0.164 0.000 1.071 135 D HN 0.625 nan 8.370 nan 0.000 0.528 136 S N 1.145 116.803 115.700 -0.069 0.000 2.599 136 S HA 0.351 4.822 4.470 0.000 0.000 0.294 136 S C 0.884 175.361 174.600 -0.205 0.000 1.094 136 S CA -0.680 57.453 58.200 -0.111 0.000 0.931 136 S CB 1.742 64.900 63.200 -0.070 0.000 1.093 136 S HN 0.025 nan 8.310 nan 0.000 0.488 137 V N 1.957 121.716 119.914 -0.259 0.000 2.515 137 V HA -0.112 4.008 4.120 0.000 0.000 0.250 137 V C 2.422 178.152 176.094 -0.607 0.000 1.058 137 V CA 2.708 64.761 62.300 -0.411 0.000 1.064 137 V CB -1.188 30.407 31.823 -0.381 0.000 0.675 137 V HN 1.094 nan 8.190 nan 0.000 0.461 138 T N -0.718 113.554 114.554 -0.469 0.000 2.720 138 T HA -0.212 4.138 4.350 0.000 0.000 0.268 138 T C 1.809 176.087 174.700 -0.703 0.000 1.037 138 T CA 2.093 63.805 62.100 -0.646 0.000 1.144 138 T CB -0.451 68.287 68.868 -0.216 0.000 0.864 138 T HN 0.536 nan 8.240 nan 0.000 0.444 139 T N 2.216 116.528 114.554 -0.403 0.000 2.897 139 T HA 0.057 4.407 4.350 0.000 0.000 0.271 139 T C 1.765 176.271 174.700 -0.322 0.000 1.084 139 T CA 0.647 62.586 62.100 -0.268 0.000 1.123 139 T CB -0.385 68.403 68.868 -0.132 0.000 0.865 139 T HN 0.323 nan 8.240 nan 0.000 0.496 140 L N 0.318 121.243 121.223 -0.497 0.000 2.376 140 L HA -0.013 4.327 4.340 0.000 0.000 0.219 140 L C 1.374 178.085 176.870 -0.265 0.000 1.133 140 L CA 0.984 55.584 54.840 -0.400 0.000 0.816 140 L CB -0.136 41.639 42.059 -0.473 0.000 0.933 140 L HN 0.543 nan 8.230 nan 0.000 0.449 141 Y N -5.285 114.952 120.300 -0.105 0.000 2.890 141 Y HA 0.285 4.835 4.550 0.000 0.000 0.266 141 Y C 1.223 177.091 175.900 -0.052 0.000 1.090 141 Y CA -1.076 56.978 58.100 -0.077 0.000 1.258 141 Y CB -1.218 37.192 38.460 -0.083 0.000 1.346 141 Y HN -0.121 nan 8.280 nan 0.000 0.578 142 I N 1.267 121.811 120.570 -0.043 0.000 2.530 142 I HA -0.220 3.950 4.170 0.000 0.000 0.257 142 I C 0.577 176.727 176.117 0.054 0.000 1.179 142 I CA 1.641 62.964 61.300 0.038 0.000 1.440 142 I CB 0.161 38.131 38.000 -0.051 0.000 1.087 142 I HN 0.317 nan 8.210 nan 0.000 0.440 143 N N 1.216 119.937 118.700 0.035 0.000 2.275 143 N HA 0.161 4.901 4.740 0.000 0.000 0.236 143 N C -0.472 175.061 175.510 0.038 0.000 1.154 143 N CA 0.221 53.288 53.050 0.028 0.000 0.866 143 N CB 0.565 39.057 38.487 0.008 0.000 1.093 143 N HN 0.308 nan 8.380 nan 0.000 0.515 144 K N 0.470 120.914 120.400 0.073 0.000 3.350 144 K HA 0.203 4.523 4.320 0.000 0.000 0.167 144 K C -1.962 174.681 176.600 0.073 0.000 1.058 144 K CA -1.084 55.242 56.287 0.065 0.000 0.783 144 K CB 1.830 34.375 32.500 0.074 0.000 0.872 144 K HN -0.135 nan 8.250 nan 0.000 0.561 145 P HA -0.205 nan 4.420 nan 0.000 0.216 145 P C 1.118 178.378 177.300 -0.065 0.000 1.150 145 P CA 1.151 64.257 63.100 0.010 0.000 0.837 145 P CB 0.284 31.988 31.700 0.006 0.000 0.786 146 A N -0.928 121.870 122.820 -0.037 0.000 2.121 146 A HA -0.061 4.259 4.320 0.000 0.000 0.218 146 A C 1.986 179.531 177.584 -0.065 0.000 1.154 146 A CA 1.227 53.234 52.037 -0.050 0.000 0.679 146 A CB -1.041 17.943 19.000 -0.027 0.000 0.795 146 A HN 0.050 nan 8.150 nan 0.000 0.458 147 M N -0.966 118.601 119.600 -0.055 0.000 2.502 147 M HA 0.195 4.675 4.480 0.000 0.000 0.243 147 M C 2.167 178.391 176.300 -0.126 0.000 1.130 147 M CA 0.655 55.924 55.300 -0.051 0.000 1.055 147 M CB -1.133 31.470 32.600 0.005 0.000 1.457 147 M HN 0.462 nan 8.290 nan 0.000 0.488 148 A N 1.040 123.671 122.820 -0.315 0.000 1.851 148 A HA -0.217 4.103 4.320 0.000 0.000 0.216 148 A C 2.342 179.696 177.584 -0.383 0.000 1.195 148 A CA 2.083 53.668 52.037 -0.754 0.000 0.622 148 A CB -0.713 17.599 19.000 -1.146 0.000 0.831 148 A HN 0.462 nan 8.150 nan 0.000 0.444 149 R N 0.172 120.530 120.500 -0.237 0.000 2.115 149 R HA -0.216 4.124 4.340 0.000 0.000 0.239 149 R C 2.540 178.798 176.300 -0.070 0.000 1.133 149 R CA 2.729 58.758 56.100 -0.119 0.000 0.935 149 R CB -0.458 29.796 30.300 -0.077 0.000 0.853 149 R HN 0.660 nan 8.270 nan 0.000 0.433 150 S N -0.075 115.589 115.700 -0.061 0.000 2.402 150 S HA -0.110 4.360 4.470 0.000 0.000 0.229 150 S C 2.118 176.706 174.600 -0.021 0.000 1.021 150 S CA 1.241 59.423 58.200 -0.030 0.000 0.974 150 S CB -0.424 62.761 63.200 -0.025 0.000 0.800 150 S HN 0.422 nan 8.310 nan 0.000 0.484 151 I N 1.121 121.668 120.570 -0.038 0.000 2.202 151 I HA -0.124 4.046 4.170 0.000 0.000 0.242 151 I C 2.304 178.423 176.117 0.002 0.000 1.091 151 I CA 1.048 62.333 61.300 -0.026 0.000 1.368 151 I CB -0.313 37.691 38.000 0.005 0.000 1.058 151 I HN 0.293 nan 8.210 nan 0.000 0.410 152 I N 0.657 121.241 120.570 0.024 0.000 2.226 152 I HA -0.255 3.915 4.170 0.000 0.000 0.245 152 I C 2.501 178.703 176.117 0.142 0.000 1.100 152 I CA 1.768 63.149 61.300 0.136 0.000 1.374 152 I CB -0.939 37.130 38.000 0.115 0.000 1.057 152 I HN 0.248 nan 8.210 nan 0.000 0.413 153 L N -0.196 121.066 121.223 0.064 0.000 2.141 153 L HA -0.192 4.148 4.340 0.000 0.000 0.209 153 L C 2.580 179.484 176.870 0.056 0.000 1.094 153 L CA 1.024 55.895 54.840 0.052 0.000 0.763 153 L CB -0.485 41.588 42.059 0.023 0.000 0.908 153 L HN 0.301 nan 8.230 nan 0.000 0.437 154 Q N -0.105 119.726 119.800 0.051 0.000 2.083 154 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 154 Q C 2.376 178.427 176.000 0.084 0.000 0.969 154 Q CA 1.106 56.939 55.803 0.051 0.000 0.838 154 Q CB -0.057 28.701 28.738 0.033 0.000 0.900 154 Q HN 0.486 nan 8.270 nan 0.000 0.436 155 L N 0.905 122.197 121.223 0.116 0.000 2.046 155 L HA -0.190 4.150 4.340 0.000 0.000 0.208 155 L C 2.583 179.587 176.870 0.224 0.000 1.077 155 L CA 1.220 56.174 54.840 0.190 0.000 0.747 155 L CB -0.513 41.677 42.059 0.218 0.000 0.896 155 L HN 0.200 nan 8.230 nan 0.000 0.432 156 K N 0.835 121.359 120.400 0.207 0.000 2.063 156 K HA -0.262 4.058 4.320 0.000 0.000 0.208 156 K C 2.355 178.985 176.600 0.050 0.000 1.048 156 K CA 1.698 58.038 56.287 0.087 0.000 0.928 156 K CB -0.087 32.434 32.500 0.036 0.000 0.713 156 K HN 0.146 nan 8.250 nan 0.000 0.442 157 R N 0.416 120.948 120.500 0.054 0.000 2.081 157 R HA -0.105 4.235 4.340 0.000 0.000 0.235 157 R C 2.067 178.390 176.300 0.040 0.000 1.131 157 R CA 1.525 57.646 56.100 0.036 0.000 0.960 157 R CB -0.257 30.064 30.300 0.033 0.000 0.856 157 R HN 0.087 nan 8.270 nan 0.000 0.436 158 V N 1.516 121.466 119.914 0.059 0.000 2.295 158 V HA -0.259 3.861 4.120 0.000 0.000 0.246 158 V C 2.432 178.555 176.094 0.048 0.000 1.049 158 V CA 1.842 64.175 62.300 0.056 0.000 1.024 158 V CB -0.409 31.460 31.823 0.077 0.000 0.648 158 V HN 0.330 nan 8.190 nan 0.000 0.447 159 L N -0.039 121.223 121.223 0.065 0.000 2.017 159 L HA -0.138 4.202 4.340 0.000 0.000 0.208 159 L C 2.696 179.576 176.870 0.016 0.000 1.073 159 L CA 1.707 56.575 54.840 0.047 0.000 0.745 159 L CB -0.780 41.321 42.059 0.070 0.000 0.894 159 L HN 0.346 nan 8.230 nan 0.000 0.432 160 A N 0.092 122.916 122.820 0.006 0.000 1.930 160 A HA -0.083 4.237 4.320 0.000 0.000 0.217 160 A C 2.363 179.948 177.584 0.000 0.000 1.175 160 A CA 1.491 53.524 52.037 -0.006 0.000 0.627 160 A CB -1.193 17.798 19.000 -0.015 0.000 0.815 160 A HN 0.447 nan 8.150 nan 0.000 0.443 161 G N -0.556 108.248 108.800 0.008 0.000 2.470 161 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 161 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 161 G C 1.387 176.291 174.900 0.005 0.000 1.121 161 G CA 1.716 46.820 45.100 0.008 0.000 0.766 161 G HN 0.738 nan 8.290 nan 0.000 0.553 162 T N -3.331 111.226 114.554 0.005 0.000 3.145 162 T HA 0.431 4.782 4.350 0.000 0.000 0.255 162 T C 1.622 176.319 174.700 -0.004 0.000 1.039 162 T CA 0.758 62.858 62.100 0.000 0.000 0.928 162 T CB 0.332 69.199 68.868 -0.001 0.000 1.029 162 T HN 1.200 nan 8.240 nan 0.000 0.554 163 G N 0.591 109.389 108.800 -0.003 0.000 2.143 163 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 163 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 163 G C 0.219 175.116 174.900 -0.006 0.000 0.991 163 G CA -0.165 44.931 45.100 -0.006 0.000 0.689 163 G HN 0.732 nan 8.290 nan 0.000 0.522 164 C N 0.342 119.641 119.300 -0.001 0.000 2.398 164 C HA 0.771 5.231 4.460 0.000 0.000 0.364 164 C C 0.830 175.828 174.990 0.013 0.000 1.219 164 C CA -0.079 58.943 59.018 0.007 0.000 2.312 164 C CB 1.272 29.020 27.740 0.013 0.000 2.428 164 C HN 0.491 nan 8.230 nan 0.000 0.564 165 T N 2.564 117.145 114.554 0.045 0.000 2.786 165 T HA 0.552 4.902 4.350 0.000 0.000 0.283 165 T C -0.398 174.376 174.700 0.123 0.000 0.992 165 T CA -0.165 61.973 62.100 0.062 0.000 0.954 165 T CB 1.060 69.992 68.868 0.106 0.000 0.934 165 T HN 0.778 nan 8.240 nan 0.000 0.440 166 S N 2.647 118.341 115.700 -0.010 0.000 2.634 166 S HA 0.740 5.210 4.470 0.000 0.000 0.296 166 S C -0.693 173.776 174.600 -0.218 0.000 1.104 166 S CA -0.932 57.251 58.200 -0.028 0.000 0.920 166 S CB 1.472 64.658 63.200 -0.023 0.000 1.111 166 S HN 0.582 nan 8.310 nan 0.000 0.493 167 I N 1.936 122.424 120.570 -0.137 0.000 2.436 167 I HA 0.398 4.568 4.170 0.000 0.000 0.289 167 I C -1.476 174.733 176.117 0.154 0.000 1.010 167 I CA -0.497 60.700 61.300 -0.171 0.000 1.098 167 I CB 1.305 39.142 38.000 -0.271 0.000 1.266 167 I HN 0.441 nan 8.210 nan 0.000 0.434 168 F N 5.950 125.833 119.950 -0.111 0.000 2.361 168 F HA 0.336 4.863 4.527 0.000 0.000 0.364 168 F C 0.237 175.985 175.800 -0.087 0.000 1.117 168 F CA -1.083 56.871 58.000 -0.076 0.000 1.071 168 F CB 1.458 40.428 39.000 -0.050 0.000 1.188 168 F HN -0.020 nan 8.300 nan 0.000 0.464 169 V N 3.030 122.996 119.914 0.086 0.000 2.508 169 V HA 0.193 4.313 4.120 0.000 0.000 0.281 169 V C 0.398 176.499 176.094 0.012 0.000 1.041 169 V CA -0.093 62.218 62.300 0.019 0.000 1.016 169 V CB 1.213 33.042 31.823 0.011 0.000 0.984 169 V HN 0.738 nan 8.190 nan 0.000 0.478 170 S N 5.152 120.862 115.700 0.017 0.000 2.530 170 S HA 0.414 4.884 4.470 0.000 0.000 0.322 170 S C -0.397 174.217 174.600 0.022 0.000 1.085 170 S CA -0.811 57.408 58.200 0.031 0.000 1.096 170 S CB 0.742 63.982 63.200 0.068 0.000 0.988 170 S HN 0.785 nan 8.310 nan 0.000 0.466 171 Q N 3.042 122.847 119.800 0.009 0.000 2.279 171 Q HA 0.515 4.855 4.340 0.000 0.000 0.256 171 Q C -0.783 175.227 176.000 0.018 0.000 0.937 171 Q CA -0.589 55.221 55.803 0.012 0.000 0.933 171 Q CB 1.505 30.243 28.738 0.001 0.000 1.189 171 Q HN 0.453 nan 8.270 nan 0.000 0.417 172 V N 1.616 121.540 119.914 0.017 0.000 2.823 172 V HA 0.324 4.444 4.120 0.000 0.000 0.312 172 V C -0.073 176.023 176.094 0.002 0.000 1.072 172 V CA -0.866 61.438 62.300 0.006 0.000 0.937 172 V CB 2.211 34.031 31.823 -0.005 0.000 1.013 172 V HN 0.934 nan 8.190 nan 0.000 0.430 173 S N 2.295 117.993 115.700 -0.004 0.000 2.580 173 S HA 0.506 4.976 4.470 0.000 0.000 0.274 173 S C -0.057 174.538 174.600 -0.009 0.000 1.329 173 S CA -0.657 57.541 58.200 -0.003 0.000 1.036 173 S CB 1.241 64.439 63.200 -0.004 0.000 0.919 173 S HN 0.505 nan 8.310 nan 0.000 0.515 174 V N 3.354 123.267 119.914 -0.001 0.000 2.814 174 V HA 0.368 4.488 4.120 0.000 0.000 0.307 174 V C 1.782 177.868 176.094 -0.013 0.000 1.089 174 V CA 1.773 64.071 62.300 -0.003 0.000 1.212 174 V CB -0.234 31.591 31.823 0.004 0.000 0.912 174 V HN 1.456 nan 8.190 nan 0.000 0.497 175 G N 3.356 112.145 108.800 -0.018 0.000 2.729 175 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 175 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 175 G C 0.347 175.219 174.900 -0.047 0.000 1.252 175 G CA 0.311 45.396 45.100 -0.026 0.000 0.751 175 G HN 0.860 nan 8.290 nan 0.000 0.527 176 E N 1.701 121.868 120.200 -0.055 0.000 2.366 176 E HA 0.402 4.752 4.350 0.000 0.000 0.266 176 E C 1.274 177.796 176.600 -0.131 0.000 1.015 176 E CA -0.304 56.044 56.400 -0.088 0.000 0.906 176 E CB 0.245 29.897 29.700 -0.080 0.000 0.979 176 E HN 0.553 nan 8.360 nan 0.000 0.443 177 R N 3.291 123.680 120.500 -0.186 0.000 2.335 177 R HA 0.153 4.493 4.340 0.000 0.000 0.223 177 R C 0.958 176.946 176.300 -0.520 0.000 0.940 177 R CA 0.085 56.012 56.100 -0.288 0.000 1.086 177 R CB 0.309 30.449 30.300 -0.267 0.000 1.073 177 R HN 0.444 nan 8.270 nan 0.000 0.504 178 G N 0.138 108.697 108.800 -0.402 0.000 2.716 178 G HA2 0.029 3.989 3.960 0.000 0.000 0.251 178 G HA3 0.029 3.989 3.960 0.000 0.000 0.251 178 G C -0.117 174.441 174.900 -0.571 0.000 1.224 178 G CA -0.361 44.444 45.100 -0.491 0.000 0.891 178 G HN 0.133 nan 8.290 nan 0.000 0.561 179 F N -0.849 118.989 119.950 -0.188 0.000 2.717 179 F HA 0.371 4.898 4.527 0.000 0.000 0.297 179 F C 1.914 177.659 175.800 -0.093 0.000 1.113 179 F CA 0.240 58.140 58.000 -0.168 0.000 1.319 179 F CB 0.893 39.764 39.000 -0.215 0.000 1.097 179 F HN 0.671 nan 8.300 nan 0.000 0.595 180 G N -1.198 107.643 108.800 0.069 0.000 4.080 180 G HA2 0.382 4.342 3.960 0.000 0.000 0.219 180 G HA3 0.382 4.342 3.960 0.000 0.000 0.219 180 G C 0.472 175.397 174.900 0.041 0.000 0.843 180 G CA 0.245 45.391 45.100 0.076 0.000 0.856 180 G HN 0.739 nan 8.290 nan 0.000 0.616 181 G N -0.497 108.301 108.800 -0.003 0.000 2.384 181 G HA2 0.298 4.258 3.960 0.000 0.000 0.668 181 G HA3 0.298 4.258 3.960 0.000 0.000 0.668 181 G C -3.119 171.778 174.900 -0.005 0.000 1.280 181 G CA -0.218 44.872 45.100 -0.017 0.000 0.992 181 G HN 0.422 nan 8.290 nan 0.000 0.512 182 P HA 0.344 nan 4.420 nan 0.000 0.263 182 P C 1.225 178.565 177.300 0.068 0.000 1.195 182 P CA 2.288 65.428 63.100 0.067 0.000 0.762 182 P CB 0.728 32.439 31.700 0.019 0.000 0.799 183 G N 2.198 111.141 108.800 0.238 0.000 2.609 183 G HA2 -0.376 3.584 3.960 0.000 0.000 0.235 183 G HA3 -0.376 3.584 3.960 0.000 0.000 0.235 183 G C 1.194 176.149 174.900 0.091 0.000 1.177 183 G CA 0.459 45.654 45.100 0.159 0.000 0.707 183 G HN 0.516 nan 8.290 nan 0.000 0.513 184 V N 2.325 122.238 119.914 -0.002 0.000 2.261 184 V HA -0.122 3.998 4.120 0.000 0.000 0.246 184 V C 2.780 178.873 176.094 -0.001 0.000 1.047 184 V CA 3.246 65.535 62.300 -0.018 0.000 1.015 184 V CB -0.428 31.368 31.823 -0.045 0.000 0.642 184 V HN 0.821 nan 8.190 nan 0.000 0.446 185 E N -1.744 118.426 120.200 -0.050 0.000 2.333 185 E HA -0.257 4.093 4.350 0.000 0.000 0.198 185 E C 1.836 178.309 176.600 -0.211 0.000 1.007 185 E CA 1.568 57.896 56.400 -0.119 0.000 0.845 185 E CB -0.464 29.191 29.700 -0.076 0.000 0.766 185 E HN 0.780 nan 8.360 nan 0.000 0.507 186 H N 0.278 119.361 119.070 0.023 0.000 2.465 186 H HA 0.119 4.675 4.556 0.000 0.000 0.289 186 H C 2.265 177.592 175.328 -0.001 0.000 1.022 186 H CA 1.119 57.176 56.048 0.015 0.000 1.340 186 H CB 0.210 29.978 29.762 0.011 0.000 1.437 186 H HN 0.374 nan 8.280 nan 0.000 0.539 187 G N 1.615 110.473 108.800 0.096 0.000 2.464 187 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 187 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 187 G C 0.948 175.854 174.900 0.008 0.000 1.138 187 G CA 0.707 45.838 45.100 0.051 0.000 0.793 187 G HN 0.227 nan 8.290 nan 0.000 0.539 188 V N -2.105 117.797 119.914 -0.020 0.000 3.133 188 V HA 0.329 4.449 4.120 0.000 0.000 0.305 188 V C 0.686 176.724 176.094 -0.094 0.000 1.084 188 V CA -0.363 61.885 62.300 -0.088 0.000 1.089 188 V CB 1.291 33.044 31.823 -0.117 0.000 1.073 188 V HN 0.080 nan 8.190 nan 0.000 0.477 189 D N 1.662 121.984 120.400 -0.131 0.000 2.271 189 D HA 0.204 4.844 4.640 0.000 0.000 0.206 189 D C 0.765 176.995 176.300 -0.117 0.000 0.967 189 D CA 1.597 55.535 54.000 -0.104 0.000 0.867 189 D CB 0.682 41.418 40.800 -0.108 0.000 0.960 189 D HN 0.867 nan 8.370 nan 0.000 0.509 190 G N 0.107 108.809 108.800 -0.163 0.000 2.660 190 G HA2 0.637 4.597 3.960 0.000 0.000 0.294 190 G HA3 0.637 4.597 3.960 0.000 0.000 0.294 190 G C -1.313 173.449 174.900 -0.231 0.000 1.369 190 G CA -0.545 44.441 45.100 -0.190 0.000 0.912 190 G HN -0.010 nan 8.290 nan 0.000 0.479 191 I N 1.060 121.470 120.570 -0.267 0.000 2.500 191 I HA 0.371 4.541 4.170 0.000 0.000 0.286 191 I C -0.908 175.018 176.117 -0.319 0.000 1.063 191 I CA -0.477 60.608 61.300 -0.357 0.000 1.062 191 I CB 2.145 39.807 38.000 -0.564 0.000 1.223 191 I HN 0.184 nan 8.210 nan 0.000 0.435 192 I N 5.564 125.951 120.570 -0.304 0.000 2.389 192 I HA 0.419 4.589 4.170 0.000 0.000 0.288 192 I C -0.229 175.756 176.117 -0.221 0.000 0.999 192 I CA -0.709 60.444 61.300 -0.245 0.000 1.129 192 I CB 1.897 39.717 38.000 -0.300 0.000 1.288 192 I HN 0.482 nan 8.210 nan 0.000 0.444 193 R N 7.153 127.602 120.500 -0.085 0.000 2.346 193 R HA 0.640 4.980 4.340 0.000 0.000 0.311 193 R C -1.660 174.674 176.300 0.056 0.000 0.983 193 R CA -0.224 55.886 56.100 0.017 0.000 0.880 193 R CB 0.844 31.254 30.300 0.183 0.000 1.100 193 R HN 0.593 nan 8.270 nan 0.000 0.453 194 L N 4.129 125.384 121.223 0.052 0.000 2.313 194 L HA 0.499 4.839 4.340 0.000 0.000 0.283 194 L C -0.507 176.476 176.870 0.188 0.000 1.013 194 L CA -0.769 54.172 54.840 0.169 0.000 0.816 194 L CB 1.833 43.964 42.059 0.120 0.000 1.236 194 L HN 0.599 nan 8.230 nan 0.000 0.419 195 D N 3.163 123.696 120.400 0.221 0.000 2.340 195 D HA 0.574 5.214 4.640 0.000 0.000 0.240 195 D C -1.087 175.257 176.300 0.073 0.000 1.001 195 D CA -0.412 53.666 54.000 0.129 0.000 0.888 195 D CB 3.414 44.285 40.800 0.118 0.000 1.310 195 D HN 0.123 nan 8.370 nan 0.000 0.474 196 L N 2.010 123.258 121.223 0.041 0.000 2.471 196 L HA 0.313 4.653 4.340 0.000 0.000 0.263 196 L C -1.583 175.292 176.870 0.009 0.000 0.985 196 L CA -0.321 54.522 54.840 0.005 0.000 0.868 196 L CB 1.187 43.256 42.059 0.016 0.000 1.203 196 L HN 0.145 nan 8.230 nan 0.000 0.429 197 D N 3.358 123.759 120.400 0.002 0.000 2.362 197 D HA 0.225 4.865 4.640 0.000 0.000 0.247 197 D C -0.855 175.446 176.300 0.001 0.000 1.050 197 D CA -0.273 53.731 54.000 0.007 0.000 0.839 197 D CB 2.600 43.410 40.800 0.016 0.000 1.283 197 D HN 0.523 nan 8.370 nan 0.000 0.477 198 E N 2.575 122.777 120.200 0.002 0.000 2.152 198 E HA 0.311 4.661 4.350 0.000 0.000 0.285 198 E C -0.821 175.781 176.600 0.002 0.000 1.043 198 E CA -0.282 56.119 56.400 0.001 0.000 0.839 198 E CB 0.445 30.146 29.700 0.002 0.000 1.069 198 E HN 0.369 nan 8.360 nan 0.000 0.399 199 I N 4.676 125.247 120.570 0.001 0.000 2.439 199 I HA 0.145 4.315 4.170 0.000 0.000 0.285 199 I C -0.633 175.484 176.117 0.001 0.000 1.021 199 I CA -0.708 60.594 61.300 0.002 0.000 1.091 199 I CB 1.633 39.635 38.000 0.003 0.000 1.242 199 I HN 0.602 nan 8.210 nan 0.000 0.439 200 D N 5.690 126.091 120.400 0.002 0.000 2.737 200 D HA -0.175 4.465 4.640 0.000 0.000 0.238 200 D C 1.134 177.434 176.300 0.000 0.000 1.157 200 D CA 1.493 55.494 54.000 0.001 0.000 0.694 200 D CB -0.581 40.219 40.800 0.001 0.000 1.021 200 D HN 1.167 nan 8.370 nan 0.000 0.420 201 G N 0.593 109.393 108.800 0.001 0.000 2.187 201 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 201 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 201 G C 0.130 175.030 174.900 -0.000 0.000 1.000 201 G CA 0.964 46.064 45.100 0.000 0.000 0.718 201 G HN 0.647 nan 8.290 nan 0.000 0.519 202 E N -0.500 119.699 120.200 -0.002 0.000 2.275 202 E HA 0.553 4.903 4.350 0.000 0.000 0.270 202 E C -0.013 176.583 176.600 -0.006 0.000 0.882 202 E CA -0.996 55.402 56.400 -0.004 0.000 0.758 202 E CB 0.964 30.661 29.700 -0.005 0.000 1.195 202 E HN 0.195 nan 8.360 nan 0.000 0.419 203 L N 4.155 125.373 121.223 -0.008 0.000 2.319 203 L HA 0.380 4.720 4.340 0.000 0.000 0.280 203 L C 0.015 176.868 176.870 -0.028 0.000 1.099 203 L CA -0.019 54.813 54.840 -0.014 0.000 0.828 203 L CB 0.635 42.688 42.059 -0.010 0.000 1.150 203 L HN 0.354 nan 8.230 nan 0.000 0.442 204 K N 4.240 124.619 120.400 -0.035 0.000 2.345 204 K HA 0.531 4.851 4.320 0.000 0.000 0.255 204 K C -0.881 175.658 176.600 -0.102 0.000 0.934 204 K CA -0.868 55.384 56.287 -0.057 0.000 0.801 204 K CB 2.372 34.854 32.500 -0.030 0.000 1.137 204 K HN 0.486 nan 8.250 nan 0.000 0.424 205 R N 1.027 121.399 120.500 -0.214 0.000 2.404 205 R HA 0.397 4.737 4.340 0.000 0.000 0.291 205 R C -0.330 175.764 176.300 -0.342 0.000 1.025 205 R CA -0.475 55.364 56.100 -0.434 0.000 0.991 205 R CB 1.385 31.090 30.300 -0.992 0.000 1.053 205 R HN 0.796 nan 8.270 nan 0.000 0.479 206 S N 1.914 117.539 115.700 -0.124 0.000 2.547 206 S HA 0.494 4.965 4.470 0.000 0.000 0.270 206 S C -1.200 173.672 174.600 0.454 0.000 1.150 206 S CA -1.068 57.251 58.200 0.198 0.000 0.850 206 S CB 1.463 64.745 63.200 0.137 0.000 1.118 206 S HN 0.547 nan 8.310 nan 0.000 0.461 207 L N 2.267 123.782 121.223 0.486 0.000 2.362 207 L HA 0.881 5.221 4.340 0.000 0.000 0.271 207 L C -1.554 175.466 176.870 0.249 0.000 1.002 207 L CA -1.062 53.983 54.840 0.343 0.000 0.818 207 L CB 1.589 43.799 42.059 0.253 0.000 1.298 207 L HN 0.946 nan 8.230 nan 0.000 0.420 208 I N 3.783 124.470 120.570 0.194 0.000 2.644 208 I HA 0.337 4.507 4.170 0.000 0.000 0.291 208 I C -1.265 174.928 176.117 0.127 0.000 1.180 208 I CA -0.663 60.746 61.300 0.183 0.000 1.040 208 I CB 2.294 40.444 38.000 0.249 0.000 1.255 208 I HN 0.326 nan 8.210 nan 0.000 0.422 209 V N 8.258 128.200 119.914 0.047 0.000 2.339 209 V HA 0.058 4.178 4.120 0.000 0.000 0.261 209 V C 0.596 176.625 176.094 -0.109 0.000 1.058 209 V CA -0.015 62.215 62.300 -0.115 0.000 0.897 209 V CB 0.798 32.447 31.823 -0.289 0.000 1.052 209 V HN 0.845 nan 8.190 nan 0.000 0.480 210 W N 4.610 125.776 121.300 -0.223 0.000 2.476 210 W HA 0.157 4.817 4.660 0.000 0.000 0.281 210 W C 0.930 177.357 176.519 -0.155 0.000 1.230 210 W CA 0.527 57.782 57.345 -0.150 0.000 1.287 210 W CB 0.572 29.868 29.460 -0.273 0.000 1.108 210 W HN 0.437 nan 8.180 nan 0.000 0.567 211 K N 0.265 120.600 120.400 -0.109 0.000 2.557 211 K HA 0.326 4.646 4.320 0.000 0.000 0.261 211 K C -1.665 174.786 176.600 -0.248 0.000 0.932 211 K CA -0.568 55.651 56.287 -0.114 0.000 0.829 211 K CB 1.552 34.032 32.500 -0.034 0.000 1.358 211 K HN -0.186 nan 8.250 nan 0.000 0.430 212 M N 3.923 123.421 119.600 -0.169 0.000 2.400 212 M HA 0.309 4.789 4.480 0.000 0.000 0.192 212 M C -1.602 174.681 176.300 -0.027 0.000 0.977 212 M CA -0.072 55.135 55.300 -0.154 0.000 0.965 212 M CB 1.067 33.508 32.600 -0.265 0.000 2.816 212 M HN 0.591 nan 8.290 nan 0.000 0.413 213 R N 1.588 122.069 120.500 -0.032 0.000 2.640 213 R HA 0.520 4.860 4.340 0.000 0.000 0.270 213 R C 1.085 177.384 176.300 -0.001 0.000 1.024 213 R CA 1.405 57.501 56.100 -0.006 0.000 1.085 213 R CB 0.266 30.555 30.300 -0.018 0.000 0.963 213 R HN 1.050 nan 8.270 nan 0.000 0.426 214 G N 0.657 109.465 108.800 0.013 0.000 2.141 214 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 214 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 214 G C 0.099 175.017 174.900 0.030 0.000 0.982 214 G CA 0.367 45.475 45.100 0.015 0.000 0.662 214 G HN 0.782 nan 8.290 nan 0.000 0.527 215 T N -1.042 113.543 114.554 0.052 0.000 2.831 215 T HA 0.605 4.955 4.350 0.000 0.000 0.333 215 T C 0.157 174.915 174.700 0.097 0.000 1.684 215 T CA 0.951 63.096 62.100 0.074 0.000 1.049 215 T CB 0.794 69.707 68.868 0.075 0.000 1.518 215 T HN 1.490 nan 8.240 nan 0.000 0.491 216 S N 2.001 117.749 115.700 0.081 0.000 2.669 216 S HA 0.894 5.364 4.470 0.000 0.000 0.270 216 S C -0.362 174.092 174.600 -0.243 0.000 1.225 216 S CA -0.150 58.025 58.200 -0.041 0.000 0.991 216 S CB 0.589 63.865 63.200 0.126 0.000 0.987 216 S HN 1.245 nan 8.310 nan 0.000 0.552 217 H N -2.504 116.248 119.070 -0.531 0.000 2.950 217 H HA 0.619 5.175 4.556 0.000 0.000 0.307 217 H C -0.718 174.301 175.328 -0.514 0.000 1.403 217 H CA -0.682 54.824 56.048 -0.904 0.000 1.145 217 H CB 0.457 29.987 29.762 -0.387 0.000 1.844 217 H HN 0.668 nan 8.280 nan 0.000 0.515 218 S N 0.316 115.916 115.700 -0.166 0.000 2.560 218 S HA 0.076 4.546 4.470 0.000 0.000 0.284 218 S C 0.462 175.121 174.600 0.098 0.000 1.327 218 S CA -0.394 57.864 58.200 0.096 0.000 1.055 218 S CB 0.027 63.422 63.200 0.324 0.000 0.868 218 S HN 0.599 nan 8.310 nan 0.000 0.506 219 M N 4.131 123.737 119.600 0.011 0.000 2.404 219 M HA 0.251 4.731 4.480 0.000 0.000 0.271 219 M C 0.184 176.435 176.300 -0.081 0.000 1.128 219 M CA 0.159 55.424 55.300 -0.059 0.000 0.982 219 M CB -0.445 32.084 32.600 -0.118 0.000 1.445 219 M HN 0.484 nan 8.290 nan 0.000 0.495 220 R N 0.867 121.321 120.500 -0.077 0.000 2.643 220 R HA 0.482 4.822 4.340 0.000 0.000 0.272 220 R C 0.096 176.183 176.300 -0.355 0.000 0.995 220 R CA -0.667 55.295 56.100 -0.230 0.000 1.032 220 R CB 1.667 31.786 30.300 -0.303 0.000 1.126 220 R HN 0.146 nan 8.270 nan 0.000 0.505 221 R N 2.206 122.541 120.500 -0.275 0.000 2.196 221 R HA 0.149 4.489 4.340 0.000 0.000 0.340 221 R C -0.737 175.439 176.300 -0.205 0.000 1.043 221 R CA -0.249 55.770 56.100 -0.135 0.000 0.883 221 R CB 0.326 30.624 30.300 -0.003 0.000 1.078 221 R HN 0.544 nan 8.270 nan 0.000 0.462 222 H N 5.310 124.475 119.070 0.158 0.000 2.458 222 H HA 0.306 4.862 4.556 0.000 0.000 0.330 222 H C -2.142 173.339 175.328 0.256 0.000 1.111 222 H CA -2.135 54.027 56.048 0.190 0.000 1.245 222 H CB 1.693 31.567 29.762 0.186 0.000 1.456 222 H HN 0.526 nan 8.280 nan 0.000 0.488 223 P HA 0.176 nan 4.420 nan 0.000 0.276 223 P C -0.726 176.877 177.300 0.506 0.000 1.244 223 P CA -0.191 63.096 63.100 0.312 0.000 0.801 223 P CB 0.971 32.798 31.700 0.211 0.000 1.006 224 F N -1.355 118.765 119.950 0.282 0.000 2.686 224 F HA 0.645 5.172 4.527 0.000 0.000 0.311 224 F C -1.595 174.347 175.800 0.236 0.000 1.128 224 F CA -1.001 57.139 58.000 0.233 0.000 0.946 224 F CB 1.485 40.556 39.000 0.118 0.000 1.336 224 F HN 0.051 nan 8.300 nan 0.000 0.457 225 D N 1.984 122.646 120.400 0.437 0.000 2.527 225 D HA 0.528 5.168 4.640 0.000 0.000 0.233 225 D C -0.835 175.686 176.300 0.368 0.000 1.063 225 D CA -0.199 53.972 54.000 0.285 0.000 0.880 225 D CB 3.168 44.140 40.800 0.287 0.000 1.457 225 D HN 0.564 nan 8.370 nan 0.000 0.475 226 I N 1.276 122.012 120.570 0.276 0.000 2.354 226 I HA 0.217 4.387 4.170 0.000 0.000 0.292 226 I C 0.938 177.183 176.117 0.212 0.000 0.989 226 I CA -0.227 61.239 61.300 0.275 0.000 1.188 226 I CB 1.626 39.790 38.000 0.273 0.000 1.342 226 I HN 0.385 nan 8.210 nan 0.000 0.457 227 T N -0.183 114.495 114.554 0.207 0.000 2.768 227 T HA 0.328 4.678 4.350 0.000 0.000 0.268 227 T C 0.420 175.249 174.700 0.214 0.000 0.969 227 T CA -0.510 61.696 62.100 0.176 0.000 1.008 227 T CB 1.163 70.116 68.868 0.142 0.000 1.371 227 T HN 0.427 nan 8.240 nan 0.000 0.587 228 D N -0.170 120.304 120.400 0.124 0.000 2.277 228 D HA 0.097 4.737 4.640 0.000 0.000 0.208 228 D C 1.395 177.754 176.300 0.099 0.000 0.962 228 D CA 0.586 54.616 54.000 0.051 0.000 0.865 228 D CB 0.082 40.867 40.800 -0.026 0.000 0.939 228 D HN 0.338 nan 8.370 nan 0.000 0.510 229 K N 0.172 120.649 120.400 0.128 0.000 2.372 229 K HA 0.404 4.724 4.320 0.000 0.000 0.200 229 K C 0.903 177.639 176.600 0.226 0.000 1.022 229 K CA 0.138 56.499 56.287 0.124 0.000 1.125 229 K CB 1.279 33.845 32.500 0.111 0.000 0.855 229 K HN 0.181 nan 8.250 nan 0.000 0.524 230 G N 1.216 110.138 108.800 0.204 0.000 2.384 230 G HA2 -0.161 3.799 3.960 0.000 0.000 0.204 230 G HA3 -0.161 3.799 3.960 0.000 0.000 0.204 230 G C -0.865 174.101 174.900 0.110 0.000 1.237 230 G CA -0.945 44.240 45.100 0.142 0.000 1.060 230 G HN 0.055 nan 8.290 nan 0.000 0.514 231 I N 0.708 121.304 120.570 0.043 0.000 2.499 231 I HA 0.615 4.785 4.170 0.000 0.000 0.296 231 I C 0.245 176.341 176.117 -0.035 0.000 0.992 231 I CA -0.592 60.727 61.300 0.033 0.000 1.297 231 I CB 1.344 39.298 38.000 -0.076 0.000 1.410 231 I HN 0.394 nan 8.210 nan 0.000 0.507 232 I N 5.649 126.209 120.570 -0.016 0.000 2.500 232 I HA 0.295 4.465 4.170 0.000 0.000 0.286 232 I C -0.792 175.134 176.117 -0.318 0.000 1.063 232 I CA -0.640 60.551 61.300 -0.182 0.000 1.062 232 I CB 1.892 39.780 38.000 -0.187 0.000 1.223 232 I HN 0.147 nan 8.210 nan 0.000 0.435 233 V N 6.051 125.774 119.914 -0.318 0.000 2.612 233 V HA 0.319 4.439 4.120 0.000 0.000 0.301 233 V C -0.877 174.972 176.094 -0.409 0.000 1.046 233 V CA -0.610 61.558 62.300 -0.219 0.000 0.946 233 V CB 1.423 33.205 31.823 -0.068 0.000 1.003 233 V HN 0.427 nan 8.190 nan 0.000 0.459 234 Y N 4.134 124.511 120.300 0.128 0.000 2.717 234 Y HA 0.335 4.885 4.550 0.000 0.000 0.329 234 Y C -1.780 174.134 175.900 0.023 0.000 1.017 234 Y CA -2.194 55.955 58.100 0.081 0.000 1.275 234 Y CB 0.983 39.512 38.460 0.114 0.000 1.109 234 Y HN 0.514 nan 8.280 nan 0.000 0.511 235 P HA -0.135 nan 4.420 nan 0.000 0.219 235 P C 0.487 177.798 177.300 0.018 0.000 1.146 235 P CA 1.441 64.380 63.100 -0.268 0.000 0.808 235 P CB 0.410 32.007 31.700 -0.172 0.000 0.779 236 D N -0.954 119.523 120.400 0.129 0.000 2.340 236 D HA 0.060 4.700 4.640 0.000 0.000 0.220 236 D C 0.461 176.865 176.300 0.173 0.000 1.039 236 D CA 0.664 54.750 54.000 0.143 0.000 0.866 236 D CB 0.161 41.026 40.800 0.109 0.000 0.913 236 D HN 0.293 nan 8.370 nan 0.000 0.523 237 K N 0.102 120.653 120.400 0.252 0.000 2.328 237 K HA 0.608 4.928 4.320 0.000 0.000 0.246 237 K C -1.084 175.670 176.600 0.255 0.000 0.955 237 K CA -0.829 55.581 56.287 0.204 0.000 0.817 237 K CB 3.562 36.153 32.500 0.151 0.000 1.208 237 K HN -0.225 nan 8.250 nan 0.000 0.432 238 V N 2.467 122.455 119.914 0.123 0.000 2.962 238 V HA 0.489 4.609 4.120 0.000 0.000 0.313 238 V C -1.854 174.259 176.094 0.032 0.000 1.099 238 V CA -1.044 61.279 62.300 0.038 0.000 0.971 238 V CB 2.039 33.854 31.823 -0.014 0.000 1.028 238 V HN 0.597 nan 8.190 nan 0.000 0.430 239 L N 5.629 126.859 121.223 0.013 0.000 2.280 239 L HA 0.616 4.956 4.340 0.000 0.000 0.287 239 L C -0.316 176.560 176.870 0.011 0.000 1.023 239 L CA 0.231 55.084 54.840 0.022 0.000 0.819 239 L CB 0.911 42.993 42.059 0.038 0.000 1.212 239 L HN 0.677 nan 8.230 nan 0.000 0.420 240 K N 6.469 126.876 120.400 0.011 0.000 2.687 240 K HA 0.302 4.622 4.320 0.000 0.000 0.197 240 K C -0.201 176.406 176.600 0.011 0.000 1.049 240 K CA -0.596 55.696 56.287 0.009 0.000 1.030 240 K CB 0.711 33.214 32.500 0.006 0.000 1.261 240 K HN 0.607 nan 8.250 nan 0.000 0.565 241 R N -0.452 120.057 120.500 0.014 0.000 3.610 241 R HA -0.213 4.127 4.340 0.000 0.000 0.274 241 R C -0.359 175.946 176.300 0.008 0.000 1.123 241 R CA 1.252 57.359 56.100 0.012 0.000 0.747 241 R CB -2.730 27.576 30.300 0.010 0.000 1.149 241 R HN 0.747 nan 8.270 nan 0.000 0.471 242 G N -0.208 108.597 108.800 0.009 0.000 2.368 242 G HA2 0.237 4.197 3.960 0.000 0.000 0.301 242 G HA3 0.237 4.197 3.960 0.000 0.000 0.301 242 G C -1.073 173.832 174.900 0.009 0.000 1.640 242 G CA -0.564 44.539 45.100 0.006 0.000 0.941 242 G HN 0.486 nan 8.290 nan 0.000 0.695 243 K N -0.742 119.661 120.400 0.005 0.000 2.350 243 K HA 0.705 5.025 4.320 0.000 0.000 0.279 243 K C 0.142 176.746 176.600 0.006 0.000 1.027 243 K CA -0.478 55.814 56.287 0.008 0.000 0.969 243 K CB 1.779 34.275 32.500 -0.007 0.000 0.954 243 K HN 1.504 nan 8.250 nan 0.000 0.474 244 V N 0.203 120.127 119.914 0.017 0.000 3.012 244 V HA 0.406 4.526 4.120 0.000 0.000 0.307 244 V C -0.573 175.538 176.094 0.029 0.000 1.166 244 V CA -1.362 60.948 62.300 0.016 0.000 0.974 244 V CB 1.340 33.172 31.823 0.015 0.000 1.040 244 V HN 0.820 nan 8.190 nan 0.000 0.428 245 L N 2.414 123.652 121.223 0.025 0.000 2.461 245 L HA 0.485 4.825 4.340 0.000 0.000 0.272 245 L C 0.714 177.612 176.870 0.047 0.000 1.197 245 L CA 0.747 55.609 54.840 0.036 0.000 0.836 245 L CB 0.692 42.766 42.059 0.025 0.000 1.105 245 L HN 1.152 nan 8.230 nan 0.000 0.477 246 E N 0.000 120.240 120.200 0.066 0.000 2.725 246 E HA 0.000 4.350 4.350 0.000 0.000 0.291 246 E CA 0.000 56.442 56.400 0.070 0.000 0.976 246 E CB 0.000 29.728 29.700 0.047 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440