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 3kei_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVVVTTIMES PYVMYKKNHE MFEGNDKYEG YCVDLASEIA KHIGIKYKIA DATA SEQUENCE IVPDGKYGAR DADTKIWNGM VGELVYGKAE IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLAKQTEIA YGTVDSGSTK EFFRRSKIAV DATA SEQUENCE YEKMWTYMRS AEPSVFTRTT AEGVARVRKS KGKFAFLLES TMNEYTEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGVAT PKGSSLRTPV NLAVLKLSEA GVLDKLKNKW DATA SEQUENCE WYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.116 62.100 0.027 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 V N 3.421 123.375 119.914 0.066 0.000 2.488 2 V HA 0.296 4.415 4.120 -0.001 0.000 0.277 2 V C 0.539 176.676 176.094 0.072 0.000 1.046 2 V CA -0.502 61.834 62.300 0.060 0.000 0.986 2 V CB 1.389 33.248 31.823 0.061 0.000 0.989 2 V HN 0.750 nan 8.190 nan 0.000 0.475 3 V N 6.575 126.510 119.914 0.036 0.000 2.455 3 V HA 0.173 4.292 4.120 -0.001 0.000 0.273 3 V C 0.181 176.283 176.094 0.013 0.000 1.045 3 V CA -0.189 62.128 62.300 0.029 0.000 0.976 3 V CB 1.349 33.178 31.823 0.011 0.000 0.993 3 V HN 0.602 nan 8.190 nan 0.000 0.475 4 V N 4.673 124.602 119.914 0.025 0.000 2.333 4 V HA 0.257 4.376 4.120 -0.001 0.000 0.274 4 V C 0.525 176.586 176.094 -0.055 0.000 1.028 4 V CA -0.214 62.075 62.300 -0.019 0.000 0.851 4 V CB 1.597 33.420 31.823 0.000 0.000 1.000 4 V HN 0.935 nan 8.190 nan 0.000 0.456 5 T N 4.187 118.696 114.554 -0.076 0.000 2.869 5 T HA 0.509 4.858 4.350 -0.001 0.000 0.295 5 T C -0.077 174.546 174.700 -0.128 0.000 0.987 5 T CA 0.323 62.366 62.100 -0.096 0.000 1.109 5 T CB 0.913 69.732 68.868 -0.082 0.000 0.932 5 T HN 0.914 nan 8.240 nan 0.000 0.518 6 T N 3.517 117.971 114.554 -0.165 0.000 2.731 6 T HA 0.654 5.004 4.350 -0.001 0.000 0.300 6 T C -1.718 172.835 174.700 -0.245 0.000 1.283 6 T CA -0.677 61.302 62.100 -0.202 0.000 1.005 6 T CB 1.129 69.867 68.868 -0.216 0.000 1.420 6 T HN 0.653 nan 8.240 nan 0.000 0.503 7 I N 1.705 122.108 120.570 -0.278 0.000 2.647 7 I HA 0.514 4.683 4.170 -0.001 0.000 0.295 7 I C -0.481 175.479 176.117 -0.261 0.000 1.078 7 I CA -1.192 59.919 61.300 -0.315 0.000 1.048 7 I CB 1.866 39.558 38.000 -0.514 0.000 1.239 7 I HN 0.568 nan 8.210 nan 0.000 0.421 8 M N 5.638 125.097 119.600 -0.235 0.000 2.538 8 M HA 0.215 4.694 4.480 -0.001 0.000 0.327 8 M C -0.700 175.530 176.300 -0.117 0.000 1.545 8 M CA 0.417 55.596 55.300 -0.202 0.000 1.380 8 M CB -0.933 31.539 32.600 -0.212 0.000 1.657 8 M HN 0.408 nan 8.290 nan 0.000 0.459 9 E N 1.698 121.855 120.200 -0.071 0.000 2.287 9 E HA 0.353 4.703 4.350 -0.001 0.000 0.274 9 E C -1.207 175.415 176.600 0.036 0.000 0.896 9 E CA -0.220 56.208 56.400 0.047 0.000 0.788 9 E CB 1.320 31.099 29.700 0.131 0.000 1.244 9 E HN 0.468 nan 8.360 nan 0.000 0.408 10 S N 5.662 121.316 115.700 -0.077 0.000 2.548 10 S HA 0.282 4.751 4.470 -0.001 0.000 0.277 10 S C -1.898 172.182 174.600 -0.866 0.000 1.315 10 S CA -0.906 57.065 58.200 -0.381 0.000 1.050 10 S CB 0.983 64.063 63.200 -0.200 0.000 0.918 10 S HN 0.508 nan 8.310 nan 0.000 0.497 11 P HA 0.199 nan 4.420 nan 0.000 0.259 11 P C -0.062 176.684 177.300 -0.924 0.000 1.530 11 P CA -0.061 62.305 63.100 -1.223 0.000 1.022 11 P CB -0.080 30.734 31.700 -1.476 0.000 1.514 12 Y N 0.007 120.024 120.300 -0.472 0.000 2.153 12 Y HA -0.003 4.546 4.550 -0.001 0.000 0.289 12 Y C 1.380 177.081 175.900 -0.331 0.000 1.127 12 Y CA 0.967 58.906 58.100 -0.268 0.000 1.131 12 Y CB -0.408 37.981 38.460 -0.119 0.000 0.995 12 Y HN -0.261 nan 8.280 nan 0.000 0.505 13 V N 1.227 121.057 119.914 -0.140 0.000 2.612 13 V HA 0.380 4.499 4.120 -0.001 0.000 0.301 13 V C -0.619 175.353 176.094 -0.203 0.000 1.059 13 V CA -0.912 61.262 62.300 -0.210 0.000 0.886 13 V CB 1.717 33.398 31.823 -0.237 0.000 1.007 13 V HN 0.120 nan 8.190 nan 0.000 0.426 14 M N 3.320 122.818 119.600 -0.171 0.000 2.550 14 M HA 0.584 5.064 4.480 -0.001 0.000 0.292 14 M C -1.493 174.796 176.300 -0.019 0.000 1.221 14 M CA -0.759 54.469 55.300 -0.119 0.000 0.873 14 M CB 2.854 35.397 32.600 -0.094 0.000 1.727 14 M HN 0.474 nan 8.290 nan 0.000 0.459 15 Y N 2.047 122.328 120.300 -0.032 0.000 2.526 15 Y HA 0.152 4.702 4.550 -0.001 0.000 0.330 15 Y C 0.619 176.492 175.900 -0.045 0.000 1.156 15 Y CA 0.026 58.047 58.100 -0.130 0.000 1.419 15 Y CB 0.276 38.492 38.460 -0.408 0.000 1.250 15 Y HN 0.408 nan 8.280 nan 0.000 0.540 16 K N 2.070 122.543 120.400 0.121 0.000 2.336 16 K HA -0.017 4.303 4.320 -0.001 0.000 0.262 16 K C 0.126 176.813 176.600 0.145 0.000 0.992 16 K CA -0.481 55.829 56.287 0.038 0.000 0.927 16 K CB 0.409 32.767 32.500 -0.238 0.000 0.956 16 K HN 0.395 nan 8.250 nan 0.000 0.495 17 K N 2.399 122.874 120.400 0.126 0.000 2.451 17 K HA -0.086 4.234 4.320 -0.001 0.000 0.280 17 K C -0.434 176.268 176.600 0.169 0.000 1.020 17 K CA 0.489 56.863 56.287 0.145 0.000 1.008 17 K CB 0.011 32.580 32.500 0.115 0.000 0.917 17 K HN 0.571 nan 8.250 nan 0.000 0.478 18 N N 2.465 121.231 118.700 0.110 0.000 2.754 18 N HA -0.234 4.506 4.740 -0.001 0.000 0.248 18 N C 0.019 175.585 175.510 0.093 0.000 1.093 18 N CA 1.323 54.392 53.050 0.032 0.000 0.699 18 N CB -2.080 36.452 38.487 0.076 0.000 1.016 18 N HN 0.935 nan 8.380 nan 0.000 0.552 19 H N -0.563 118.545 119.070 0.063 0.000 2.457 19 H HA -0.080 4.476 4.556 -0.001 0.000 0.297 19 H C 1.396 176.731 175.328 0.010 0.000 1.092 19 H CA 1.819 57.880 56.048 0.021 0.000 1.309 19 H CB -0.108 29.487 29.762 -0.278 0.000 1.382 19 H HN 0.387 nan 8.280 nan 0.000 0.535 20 E N 1.131 120.987 120.200 -0.572 0.000 2.267 20 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 20 E C 2.208 178.722 176.600 -0.144 0.000 0.998 20 E CA 1.500 57.697 56.400 -0.338 0.000 0.830 20 E CB -0.341 29.129 29.700 -0.383 0.000 0.751 20 E HN 0.910 nan 8.360 nan 0.000 0.491 21 M N -1.070 118.459 119.600 -0.119 0.000 2.541 21 M HA 0.207 4.686 4.480 -0.001 0.000 0.252 21 M C -0.290 175.841 176.300 -0.281 0.000 1.125 21 M CA 0.443 55.617 55.300 -0.210 0.000 1.091 21 M CB 0.287 32.708 32.600 -0.298 0.000 1.420 21 M HN -0.168 nan 8.290 nan 0.000 0.486 22 F N 1.805 121.709 119.950 -0.076 0.000 2.408 22 F HA 0.489 5.015 4.527 -0.001 0.000 0.325 22 F C 0.271 176.040 175.800 -0.051 0.000 1.082 22 F CA -0.671 57.298 58.000 -0.051 0.000 1.032 22 F CB 0.873 39.848 39.000 -0.042 0.000 1.259 22 F HN 0.051 nan 8.300 nan 0.000 0.503 23 E N 0.074 120.374 120.200 0.167 0.000 2.212 23 E HA 0.514 4.864 4.350 -0.001 0.000 0.268 23 E C 0.368 177.019 176.600 0.084 0.000 0.902 23 E CA -0.467 55.984 56.400 0.085 0.000 0.779 23 E CB 1.880 31.607 29.700 0.045 0.000 1.172 23 E HN 0.768 nan 8.360 nan 0.000 0.409 24 G N 3.178 112.022 108.800 0.073 0.000 2.596 24 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.295 24 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.295 24 G C 0.718 175.703 174.900 0.142 0.000 1.240 24 G CA 0.542 45.699 45.100 0.095 0.000 0.985 24 G HN 0.628 nan 8.290 nan 0.000 0.555 25 N N 1.630 120.408 118.700 0.129 0.000 2.272 25 N HA -0.052 4.687 4.740 -0.001 0.000 0.185 25 N C 1.517 177.129 175.510 0.169 0.000 1.014 25 N CA 1.618 54.789 53.050 0.201 0.000 0.870 25 N CB -0.313 38.190 38.487 0.026 0.000 0.975 25 N HN 0.573 nan 8.380 nan 0.000 0.433 26 D N 0.437 120.882 120.400 0.075 0.000 2.363 26 D HA -0.018 4.622 4.640 -0.001 0.000 0.226 26 D C 1.191 177.385 176.300 -0.177 0.000 1.020 26 D CA 0.351 54.361 54.000 0.017 0.000 0.892 26 D CB 0.117 41.007 40.800 0.150 0.000 0.900 26 D HN 0.378 nan 8.370 nan 0.000 0.531 27 K N -0.108 120.175 120.400 -0.195 0.000 2.365 27 K HA -0.055 4.264 4.320 -0.001 0.000 0.199 27 K C 0.046 176.375 176.600 -0.451 0.000 1.045 27 K CA 0.620 56.686 56.287 -0.369 0.000 0.962 27 K CB 0.242 32.422 32.500 -0.533 0.000 0.759 27 K HN 0.170 nan 8.250 nan 0.000 0.469 28 Y N 0.874 121.161 120.300 -0.022 0.000 2.509 28 Y HA 0.251 4.800 4.550 -0.001 0.000 0.341 28 Y C 0.039 175.887 175.900 -0.086 0.000 1.038 28 Y CA -1.377 56.693 58.100 -0.051 0.000 1.089 28 Y CB 1.474 39.892 38.460 -0.071 0.000 1.241 28 Y HN -0.006 nan 8.280 nan 0.000 0.468 29 E N 0.253 120.490 120.200 0.060 0.000 2.429 29 E HA 0.849 5.198 4.350 -0.001 0.000 0.276 29 E C -0.702 175.700 176.600 -0.330 0.000 0.953 29 E CA -1.229 55.156 56.400 -0.025 0.000 0.787 29 E CB 2.695 32.465 29.700 0.116 0.000 1.307 29 E HN 0.903 nan 8.360 nan 0.000 0.458 30 G N -0.003 108.337 108.800 -0.767 0.000 2.369 30 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.307 30 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.307 30 G C -0.586 173.514 174.900 -1.335 0.000 1.327 30 G CA -0.313 43.810 45.100 -1.628 0.000 0.963 30 G HN 0.617 nan 8.290 nan 0.000 0.590 31 Y N -0.099 119.335 120.300 -1.443 0.000 2.081 31 Y HA -0.160 4.390 4.550 -0.001 0.000 0.280 31 Y C 2.989 178.772 175.900 -0.195 0.000 1.163 31 Y CA 3.210 60.984 58.100 -0.545 0.000 1.135 31 Y CB -0.391 38.017 38.460 -0.086 0.000 0.970 31 Y HN 0.547 nan 8.280 nan 0.000 0.498 32 C N -1.134 118.199 119.300 0.054 0.000 2.468 32 C HA -0.043 4.417 4.460 -0.001 0.000 0.277 32 C C 2.742 177.646 174.990 -0.144 0.000 1.400 32 C CA 0.686 59.697 59.018 -0.012 0.000 1.770 32 C CB -1.084 26.695 27.740 0.064 0.000 1.905 32 C HN 0.502 nan 8.230 nan 0.000 0.519 33 V N 1.271 121.090 119.914 -0.157 0.000 2.307 33 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 33 V C 2.117 178.175 176.094 -0.060 0.000 1.045 33 V CA 2.182 64.429 62.300 -0.089 0.000 1.024 33 V CB -0.624 31.161 31.823 -0.063 0.000 0.651 33 V HN 0.448 nan 8.190 nan 0.000 0.449 34 D N -0.142 120.210 120.400 -0.079 0.000 2.117 34 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 34 D C 1.955 178.176 176.300 -0.133 0.000 0.982 34 D CA 1.022 55.001 54.000 -0.035 0.000 0.828 34 D CB -0.308 40.532 40.800 0.067 0.000 0.967 34 D HN 0.319 nan 8.370 nan 0.000 0.464 35 L N 0.966 122.031 121.223 -0.263 0.000 2.046 35 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 35 L C 2.115 178.832 176.870 -0.255 0.000 1.077 35 L CA 1.719 56.376 54.840 -0.306 0.000 0.747 35 L CB -0.772 41.017 42.059 -0.449 0.000 0.896 35 L HN -0.024 nan 8.230 nan 0.000 0.432 36 A N -1.641 121.018 122.820 -0.268 0.000 1.908 36 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 36 A C 2.536 179.865 177.584 -0.426 0.000 1.181 36 A CA 2.052 53.849 52.037 -0.400 0.000 0.627 36 A CB -1.210 17.540 19.000 -0.416 0.000 0.818 36 A HN 0.532 nan 8.150 nan 0.000 0.445 37 S N -0.812 114.790 115.700 -0.163 0.000 2.368 37 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 37 S C 1.994 176.569 174.600 -0.042 0.000 1.030 37 S CA 1.604 59.803 58.200 -0.001 0.000 0.999 37 S CB -0.379 62.873 63.200 0.087 0.000 0.844 37 S HN 0.567 nan 8.310 nan 0.000 0.459 38 E N 0.825 120.991 120.200 -0.057 0.000 2.051 38 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 38 E C 2.130 178.754 176.600 0.041 0.000 0.991 38 E CA 1.160 57.556 56.400 -0.007 0.000 0.799 38 E CB -0.437 29.271 29.700 0.012 0.000 0.748 38 E HN 0.599 nan 8.360 nan 0.000 0.449 39 I N 1.177 121.723 120.570 -0.041 0.000 2.179 39 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 39 I C 2.562 178.658 176.117 -0.036 0.000 1.088 39 I CA 1.090 62.372 61.300 -0.030 0.000 1.357 39 I CB -0.388 37.539 38.000 -0.122 0.000 1.051 39 I HN -0.004 nan 8.210 nan 0.000 0.409 40 A N 0.815 123.557 122.820 -0.130 0.000 1.940 40 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 40 A C 2.381 179.969 177.584 0.006 0.000 1.176 40 A CA 2.170 54.166 52.037 -0.068 0.000 0.631 40 A CB -0.596 18.359 19.000 -0.076 0.000 0.814 40 A HN 0.427 nan 8.150 nan 0.000 0.446 41 K N -1.438 118.952 120.400 -0.018 0.000 2.057 41 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 41 K C 1.971 178.509 176.600 -0.104 0.000 1.050 41 K CA 1.506 57.752 56.287 -0.068 0.000 0.935 41 K CB -0.331 32.091 32.500 -0.129 0.000 0.715 41 K HN 0.616 nan 8.250 nan 0.000 0.439 42 H N 0.477 119.538 119.070 -0.015 0.000 2.395 42 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 42 H C 2.061 177.382 175.328 -0.011 0.000 1.070 42 H CA 1.755 57.795 56.048 -0.013 0.000 1.356 42 H CB 0.122 29.872 29.762 -0.020 0.000 1.401 42 H HN 0.470 nan 8.280 nan 0.000 0.524 43 I N -3.181 117.447 120.570 0.096 0.000 3.968 43 I HA 0.340 4.509 4.170 -0.001 0.000 0.328 43 I C 0.925 177.061 176.117 0.032 0.000 1.290 43 I CA 0.499 61.830 61.300 0.051 0.000 1.163 43 I CB 0.564 38.580 38.000 0.026 0.000 1.024 43 I HN 0.103 nan 8.210 nan 0.000 0.413 44 G N 3.596 112.414 108.800 0.030 0.000 2.326 44 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.286 44 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.286 44 G C -0.224 174.698 174.900 0.036 0.000 1.096 44 G CA 0.494 45.611 45.100 0.028 0.000 1.003 44 G HN 0.809 nan 8.290 nan 0.000 0.503 45 I N -3.481 117.122 120.570 0.054 0.000 2.689 45 I HA 0.811 4.981 4.170 -0.001 0.000 0.299 45 I C -0.048 176.154 176.117 0.141 0.000 1.059 45 I CA -1.650 59.696 61.300 0.076 0.000 1.055 45 I CB 1.785 39.821 38.000 0.061 0.000 1.243 45 I HN -0.045 nan 8.210 nan 0.000 0.425 46 K N 3.753 124.222 120.400 0.116 0.000 2.143 46 K HA 0.526 4.846 4.320 -0.001 0.000 0.272 46 K C -1.492 175.211 176.600 0.172 0.000 1.001 46 K CA -0.565 55.788 56.287 0.109 0.000 0.915 46 K CB 1.437 33.953 32.500 0.027 0.000 1.047 46 K HN 0.690 nan 8.250 nan 0.000 0.458 47 Y N -1.074 119.223 120.300 -0.004 0.000 2.562 47 Y HA 0.519 5.069 4.550 -0.001 0.000 0.345 47 Y C -1.269 174.631 175.900 -0.000 0.000 1.045 47 Y CA -1.362 56.732 58.100 -0.009 0.000 1.028 47 Y CB 1.445 39.892 38.460 -0.021 0.000 1.297 47 Y HN 0.351 nan 8.280 nan 0.000 0.463 48 K N 3.620 124.058 120.400 0.062 0.000 2.463 48 K HA 0.542 4.862 4.320 -0.001 0.000 0.255 48 K C -1.475 175.176 176.600 0.085 0.000 0.942 48 K CA -0.655 55.636 56.287 0.007 0.000 0.814 48 K CB 1.318 33.822 32.500 0.007 0.000 1.122 48 K HN 0.911 nan 8.250 nan 0.000 0.425 49 I N 3.278 123.896 120.570 0.081 0.000 2.533 49 I HA 0.108 4.277 4.170 -0.001 0.000 0.284 49 I C 0.030 176.129 176.117 -0.030 0.000 1.109 49 I CA 0.040 61.344 61.300 0.007 0.000 1.412 49 I CB 1.189 39.134 38.000 -0.093 0.000 1.396 49 I HN 0.627 nan 8.210 nan 0.000 0.543 50 A N 8.250 131.030 122.820 -0.066 0.000 2.340 50 A HA 0.552 4.871 4.320 -0.001 0.000 0.297 50 A C -0.378 177.140 177.584 -0.110 0.000 1.195 50 A CA -0.643 51.363 52.037 -0.052 0.000 0.769 50 A CB 0.492 19.482 19.000 -0.018 0.000 1.163 50 A HN 0.494 nan 8.150 nan 0.000 0.472 51 I N 2.680 123.172 120.570 -0.131 0.000 2.598 51 I HA -0.012 4.157 4.170 -0.001 0.000 0.284 51 I C 1.062 177.120 176.117 -0.100 0.000 1.140 51 I CA 0.191 61.394 61.300 -0.160 0.000 1.420 51 I CB 0.888 38.799 38.000 -0.149 0.000 1.387 51 I HN 0.422 nan 8.210 nan 0.000 0.553 52 V N 10.603 130.445 119.914 -0.120 0.000 2.506 52 V HA -0.036 4.084 4.120 -0.001 0.000 0.296 52 V C -1.075 174.986 176.094 -0.055 0.000 1.004 52 V CA -0.489 61.760 62.300 -0.085 0.000 1.150 52 V CB 0.510 32.267 31.823 -0.110 0.000 0.911 52 V HN 0.666 nan 8.190 nan 0.000 0.476 53 P HA -0.171 nan 4.420 nan 0.000 0.216 53 P C 1.023 178.319 177.300 -0.007 0.000 1.157 53 P CA 1.851 64.946 63.100 -0.007 0.000 0.880 53 P CB 0.058 31.761 31.700 0.004 0.000 0.791 54 D N -2.172 118.224 120.400 -0.005 0.000 2.349 54 D HA 0.071 4.711 4.640 -0.001 0.000 0.215 54 D C 1.308 177.603 176.300 -0.009 0.000 1.016 54 D CA 0.744 54.745 54.000 0.002 0.000 0.870 54 D CB -1.026 39.785 40.800 0.018 0.000 0.917 54 D HN 0.226 nan 8.370 nan 0.000 0.524 55 G N 0.223 108.998 108.800 -0.041 0.000 2.160 55 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.251 55 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.251 55 G C 0.006 174.853 174.900 -0.089 0.000 1.008 55 G CA 0.406 45.462 45.100 -0.072 0.000 0.724 55 G HN 0.504 nan 8.290 nan 0.000 0.514 56 K N -1.478 118.878 120.400 -0.074 0.000 2.208 56 K HA 0.611 4.931 4.320 -0.001 0.000 0.247 56 K C 0.680 177.220 176.600 -0.099 0.000 0.953 56 K CA -1.064 55.210 56.287 -0.021 0.000 0.837 56 K CB 1.215 33.755 32.500 0.067 0.000 1.131 56 K HN 0.015 nan 8.250 nan 0.000 0.431 57 Y N 0.629 120.956 120.300 0.046 0.000 2.130 57 Y HA 0.031 4.581 4.550 -0.001 0.000 0.287 57 Y C 1.179 177.129 175.900 0.084 0.000 1.124 57 Y CA 1.280 59.404 58.100 0.039 0.000 1.118 57 Y CB 0.417 38.898 38.460 0.036 0.000 0.994 57 Y HN 0.784 nan 8.280 nan 0.000 0.497 58 G N -0.853 108.124 108.800 0.295 0.000 2.177 58 G HA2 0.482 4.442 3.960 -0.001 0.000 0.202 58 G HA3 0.482 4.442 3.960 -0.001 0.000 0.202 58 G C -1.781 173.338 174.900 0.366 0.000 1.581 58 G CA -0.445 44.839 45.100 0.307 0.000 0.983 58 G HN 0.432 nan 8.290 nan 0.000 0.689 59 A N 2.363 125.358 122.820 0.292 0.000 2.556 59 A HA 0.951 5.270 4.320 -0.001 0.000 0.294 59 A C -0.194 177.261 177.584 -0.214 0.000 1.091 59 A CA -0.806 51.292 52.037 0.102 0.000 0.704 59 A CB 1.834 20.853 19.000 0.032 0.000 1.300 59 A HN 1.161 nan 8.150 nan 0.000 0.406 60 R N 1.103 121.171 120.500 -0.719 0.000 2.312 60 R HA 0.306 4.646 4.340 -0.001 0.000 0.311 60 R C -1.245 174.782 176.300 -0.455 0.000 1.004 60 R CA -0.489 55.017 56.100 -0.991 0.000 0.902 60 R CB 0.792 30.109 30.300 -1.638 0.000 1.073 60 R HN 0.707 nan 8.270 nan 0.000 0.457 61 D N 3.783 123.998 120.400 -0.309 0.000 2.342 61 D HA 0.049 4.689 4.640 -0.001 0.000 0.260 61 D C 0.762 176.968 176.300 -0.157 0.000 1.278 61 D CA 0.206 54.103 54.000 -0.171 0.000 0.910 61 D CB 1.256 41.993 40.800 -0.106 0.000 1.079 61 D HN 0.655 nan 8.370 nan 0.000 0.496 62 A N 3.923 126.666 122.820 -0.128 0.000 2.272 62 A HA -0.170 4.149 4.320 -0.001 0.000 0.213 62 A C 1.385 178.930 177.584 -0.065 0.000 1.183 62 A CA 1.099 53.079 52.037 -0.095 0.000 0.719 62 A CB 0.050 19.011 19.000 -0.066 0.000 0.771 62 A HN 0.492 nan 8.150 nan 0.000 0.484 63 D N -1.477 118.885 120.400 -0.063 0.000 3.012 63 D HA -0.013 4.627 4.640 -0.001 0.000 0.284 63 D C 2.238 178.514 176.300 -0.040 0.000 1.259 63 D CA 2.055 56.029 54.000 -0.042 0.000 1.036 63 D CB -0.726 40.053 40.800 -0.035 0.000 1.167 63 D HN 0.464 nan 8.370 nan 0.000 0.429 64 T N -1.031 113.495 114.554 -0.046 0.000 3.067 64 T HA 0.041 4.391 4.350 -0.001 0.000 0.261 64 T C 0.789 175.468 174.700 -0.036 0.000 1.110 64 T CA 0.297 62.376 62.100 -0.035 0.000 1.113 64 T CB 0.216 69.063 68.868 -0.034 0.000 0.917 64 T HN -0.046 nan 8.240 nan 0.000 0.499 65 K N 0.242 120.596 120.400 -0.076 0.000 3.407 65 K HA -0.137 4.182 4.320 -0.001 0.000 0.312 65 K C -0.104 176.442 176.600 -0.091 0.000 1.302 65 K CA 0.493 56.716 56.287 -0.106 0.000 0.931 65 K CB -2.689 29.791 32.500 -0.034 0.000 1.257 65 K HN 0.550 nan 8.250 nan 0.000 0.454 66 I N 0.858 121.399 120.570 -0.048 0.000 2.371 66 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 66 I C 0.681 176.836 176.117 0.063 0.000 1.028 66 I CA -0.581 60.773 61.300 0.090 0.000 1.345 66 I CB 0.321 38.336 38.000 0.024 0.000 1.407 66 I HN -0.036 nan 8.210 nan 0.000 0.501 67 W N 6.543 128.017 121.300 0.290 0.000 2.266 67 W HA 0.140 4.799 4.660 -0.001 0.000 0.317 67 W C 0.567 177.217 176.519 0.219 0.000 1.310 67 W CA -0.161 57.307 57.345 0.206 0.000 1.207 67 W CB 0.292 29.820 29.460 0.113 0.000 1.199 67 W HN 0.530 nan 8.180 nan 0.000 0.544 68 N N 1.915 120.814 118.700 0.332 0.000 2.671 68 N HA 0.780 5.520 4.740 -0.001 0.000 0.303 68 N C 0.621 176.262 175.510 0.218 0.000 1.277 68 N CA 0.059 53.243 53.050 0.223 0.000 0.933 68 N CB 0.062 38.623 38.487 0.122 0.000 1.190 68 N HN 0.679 nan 8.380 nan 0.000 0.600 69 G N -0.784 108.095 108.800 0.132 0.000 2.601 69 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.261 69 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.261 69 G C 0.635 175.571 174.900 0.060 0.000 1.289 69 G CA 0.491 45.639 45.100 0.081 0.000 0.920 69 G HN 0.671 nan 8.290 nan 0.000 0.571 70 M N -0.500 119.106 119.600 0.009 0.000 2.159 70 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 70 M C 2.777 179.064 176.300 -0.021 0.000 1.063 70 M CA 1.944 57.228 55.300 -0.027 0.000 1.110 70 M CB -0.520 32.039 32.600 -0.067 0.000 1.374 70 M HN 0.386 nan 8.290 nan 0.000 0.411 71 V N 0.322 120.248 119.914 0.020 0.000 2.287 71 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 71 V C 2.602 178.650 176.094 -0.076 0.000 1.053 71 V CA 2.231 64.488 62.300 -0.072 0.000 1.027 71 V CB -1.755 30.050 31.823 -0.029 0.000 0.646 71 V HN 0.627 nan 8.190 nan 0.000 0.447 72 G N -0.287 108.589 108.800 0.126 0.000 2.446 72 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 72 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 72 G C 1.453 176.452 174.900 0.165 0.000 1.168 72 G CA 0.812 46.059 45.100 0.246 0.000 0.771 72 G HN 0.489 nan 8.290 nan 0.000 0.551 73 E N 0.439 120.690 120.200 0.085 0.000 2.118 73 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 73 E C 2.682 179.274 176.600 -0.014 0.000 0.992 73 E CA 0.581 57.010 56.400 0.048 0.000 0.804 73 E CB -0.347 29.356 29.700 0.006 0.000 0.741 73 E HN 0.475 nan 8.360 nan 0.000 0.458 74 L N 0.090 121.258 121.223 -0.092 0.000 2.044 74 L HA -0.119 4.220 4.340 -0.001 0.000 0.205 74 L C 2.571 179.314 176.870 -0.211 0.000 1.075 74 L CA 0.624 55.371 54.840 -0.154 0.000 0.747 74 L CB -0.507 41.423 42.059 -0.214 0.000 0.903 74 L HN -0.028 nan 8.230 nan 0.000 0.435 75 V N -0.916 118.794 119.914 -0.341 0.000 2.332 75 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 75 V C 1.680 177.443 176.094 -0.551 0.000 1.055 75 V CA 1.855 63.818 62.300 -0.561 0.000 1.038 75 V CB -0.641 30.664 31.823 -0.863 0.000 0.651 75 V HN 0.408 nan 8.190 nan 0.000 0.450 76 Y N -0.230 120.058 120.300 -0.020 0.000 2.468 76 Y HA 0.467 5.016 4.550 -0.001 0.000 0.268 76 Y C 1.748 177.641 175.900 -0.011 0.000 1.177 76 Y CA 0.358 58.458 58.100 0.000 0.000 1.265 76 Y CB 0.212 38.686 38.460 0.024 0.000 1.103 76 Y HN 0.305 nan 8.280 nan 0.000 0.522 77 G N 0.537 109.361 108.800 0.041 0.000 2.147 77 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 77 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 77 G C 1.072 175.989 174.900 0.029 0.000 1.005 77 G CA 0.270 45.381 45.100 0.018 0.000 0.713 77 G HN 0.255 nan 8.290 nan 0.000 0.515 78 K N -0.389 120.037 120.400 0.042 0.000 2.400 78 K HA 0.547 4.867 4.320 -0.001 0.000 0.194 78 K C 1.052 177.657 176.600 0.008 0.000 1.033 78 K CA 1.131 57.438 56.287 0.033 0.000 1.021 78 K CB 0.503 33.033 32.500 0.050 0.000 0.808 78 K HN 1.246 nan 8.250 nan 0.000 0.505 79 A N 0.449 123.263 122.820 -0.011 0.000 2.572 79 A HA 0.518 4.837 4.320 -0.001 0.000 0.295 79 A C -0.473 177.085 177.584 -0.044 0.000 1.072 79 A CA -0.531 51.490 52.037 -0.027 0.000 0.691 79 A CB 1.227 20.203 19.000 -0.039 0.000 1.291 79 A HN -0.058 nan 8.150 nan 0.000 0.404 80 E N -0.078 120.096 120.200 -0.042 0.000 2.431 80 E HA 0.381 4.730 4.350 -0.001 0.000 0.200 80 E C -0.060 176.496 176.600 -0.073 0.000 0.995 80 E CA 0.567 56.936 56.400 -0.051 0.000 0.915 80 E CB 0.906 30.588 29.700 -0.030 0.000 0.930 80 E HN 0.552 nan 8.360 nan 0.000 0.496 81 I N -0.466 120.057 120.570 -0.079 0.000 2.842 81 I HA 0.540 4.709 4.170 -0.001 0.000 0.297 81 I C -1.871 174.182 176.117 -0.108 0.000 1.380 81 I CA -1.186 60.053 61.300 -0.102 0.000 1.018 81 I CB 1.710 39.652 38.000 -0.096 0.000 1.311 81 I HN -0.108 nan 8.210 nan 0.000 0.439 82 A N 7.956 130.702 122.820 -0.124 0.000 2.287 82 A HA 0.775 5.095 4.320 -0.001 0.000 0.317 82 A C -0.983 176.551 177.584 -0.084 0.000 1.220 82 A CA -0.402 51.570 52.037 -0.108 0.000 0.835 82 A CB 0.493 19.424 19.000 -0.115 0.000 1.180 82 A HN 0.570 nan 8.150 nan 0.000 0.500 83 I N 2.653 123.163 120.570 -0.102 0.000 2.464 83 I HA 0.598 4.768 4.170 -0.001 0.000 0.277 83 I C 0.231 176.293 176.117 -0.091 0.000 1.040 83 I CA 0.104 61.334 61.300 -0.117 0.000 1.153 83 I CB 1.120 39.004 38.000 -0.193 0.000 1.274 83 I HN 0.758 nan 8.210 nan 0.000 0.469 84 A N 7.098 129.915 122.820 -0.005 0.000 2.586 84 A HA 0.714 5.034 4.320 -0.001 0.000 0.290 84 A C -2.827 174.736 177.584 -0.036 0.000 1.086 84 A CA -1.050 50.959 52.037 -0.048 0.000 0.665 84 A CB 1.352 20.286 19.000 -0.110 0.000 1.279 84 A HN 0.311 nan 8.150 nan 0.000 0.423 85 P HA 0.260 nan 4.420 nan 0.000 0.235 85 P C -0.823 175.948 177.300 -0.883 0.000 1.765 85 P CA 0.291 62.642 63.100 -1.248 0.000 1.034 85 P CB -0.414 30.215 31.700 -1.786 0.000 1.984 86 L N 2.361 123.397 121.223 -0.312 0.000 2.265 86 L HA 0.361 4.701 4.340 -0.001 0.000 0.289 86 L C 0.056 177.020 176.870 0.156 0.000 1.033 86 L CA -0.028 54.844 54.840 0.053 0.000 0.814 86 L CB 1.125 43.324 42.059 0.233 0.000 1.203 86 L HN -0.046 nan 8.230 nan 0.000 0.423 87 T N 6.200 120.822 114.554 0.113 0.000 2.870 87 T HA 0.348 4.698 4.350 -0.001 0.000 0.300 87 T C 0.514 175.063 174.700 -0.251 0.000 0.989 87 T CA 0.022 62.152 62.100 0.051 0.000 1.139 87 T CB 0.104 68.977 68.868 0.008 0.000 0.920 87 T HN 0.407 nan 8.240 nan 0.000 0.537 88 I N 4.453 124.712 120.570 -0.520 0.000 2.505 88 I HA 0.202 4.372 4.170 -0.001 0.000 0.287 88 I C 1.110 176.923 176.117 -0.506 0.000 1.104 88 I CA -0.012 60.691 61.300 -0.995 0.000 1.387 88 I CB -0.035 37.513 38.000 -0.752 0.000 1.404 88 I HN 0.709 nan 8.210 nan 0.000 0.528 89 T N 2.609 116.913 114.554 -0.417 0.000 2.896 89 T HA 0.342 4.691 4.350 -0.001 0.000 0.297 89 T C 0.494 175.148 174.700 -0.077 0.000 1.108 89 T CA -0.911 61.094 62.100 -0.159 0.000 1.004 89 T CB 1.858 70.697 68.868 -0.048 0.000 1.159 89 T HN 0.392 nan 8.240 nan 0.000 0.499 90 L N 2.571 123.774 121.223 -0.034 0.000 1.989 90 L HA -0.058 4.282 4.340 -0.001 0.000 0.211 90 L C 2.700 179.604 176.870 0.057 0.000 1.071 90 L CA 2.717 57.559 54.840 0.003 0.000 0.749 90 L CB -0.906 41.152 42.059 -0.002 0.000 0.890 90 L HN 0.795 nan 8.230 nan 0.000 0.431 91 V N -2.294 117.679 119.914 0.099 0.000 2.407 91 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 91 V C 2.579 178.805 176.094 0.221 0.000 1.055 91 V CA 1.997 64.419 62.300 0.203 0.000 1.049 91 V CB -1.041 30.942 31.823 0.266 0.000 0.662 91 V HN 0.500 nan 8.190 nan 0.000 0.455 92 R N 0.189 120.784 120.500 0.159 0.000 2.090 92 R HA -0.066 4.274 4.340 -0.001 0.000 0.228 92 R C 2.412 178.769 176.300 0.095 0.000 1.110 92 R CA 1.498 57.632 56.100 0.056 0.000 0.973 92 R CB -0.356 30.098 30.300 0.257 0.000 0.869 92 R HN 0.579 nan 8.270 nan 0.000 0.440 93 E N 1.161 121.464 120.200 0.172 0.000 2.265 93 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 93 E C 1.173 177.801 176.600 0.046 0.000 0.996 93 E CA 1.218 57.711 56.400 0.155 0.000 0.832 93 E CB 0.123 29.882 29.700 0.098 0.000 0.756 93 E HN 0.324 nan 8.360 nan 0.000 0.491 94 E N -0.924 119.292 120.200 0.027 0.000 2.347 94 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 94 E C 1.631 178.205 176.600 -0.044 0.000 1.008 94 E CA 1.141 57.550 56.400 0.014 0.000 0.852 94 E CB 0.397 30.134 29.700 0.062 0.000 0.783 94 E HN 0.365 nan 8.360 nan 0.000 0.505 95 V N -1.952 117.875 119.914 -0.145 0.000 3.562 95 V HA 0.280 4.400 4.120 -0.001 0.000 0.270 95 V C 0.648 176.554 176.094 -0.313 0.000 1.418 95 V CA -0.367 61.771 62.300 -0.271 0.000 1.033 95 V CB -0.122 31.393 31.823 -0.514 0.000 0.820 95 V HN 0.114 nan 8.190 nan 0.000 0.441 96 I N -2.622 117.778 120.570 -0.282 0.000 3.264 96 I HA 0.753 4.923 4.170 -0.001 0.000 0.315 96 I C -1.562 174.421 176.117 -0.223 0.000 1.154 96 I CA -0.819 60.298 61.300 -0.306 0.000 0.962 96 I CB 2.220 39.948 38.000 -0.455 0.000 1.265 96 I HN -0.176 nan 8.210 nan 0.000 0.463 97 D N 1.474 121.718 120.400 -0.260 0.000 2.228 97 D HA 0.587 5.227 4.640 -0.001 0.000 0.247 97 D C -1.365 174.764 176.300 -0.284 0.000 0.995 97 D CA 0.181 54.094 54.000 -0.145 0.000 0.903 97 D CB 2.187 42.932 40.800 -0.091 0.000 1.205 97 D HN 0.325 nan 8.370 nan 0.000 0.459 98 F N 0.229 120.161 119.950 -0.030 0.000 2.551 98 F HA 0.219 4.745 4.527 -0.001 0.000 0.316 98 F C 0.983 176.789 175.800 0.010 0.000 1.089 98 F CA -0.882 57.115 58.000 -0.004 0.000 0.915 98 F CB 1.635 40.634 39.000 -0.002 0.000 1.186 98 F HN 0.139 nan 8.300 nan 0.000 0.456 99 S N 2.174 118.008 115.700 0.223 0.000 2.589 99 S HA 0.279 4.749 4.470 -0.001 0.000 0.265 99 S C -0.002 174.696 174.600 0.164 0.000 1.342 99 S CA -1.031 57.265 58.200 0.161 0.000 1.005 99 S CB 0.496 63.790 63.200 0.158 0.000 0.909 99 S HN 0.402 nan 8.310 nan 0.000 0.555 100 K N 1.357 121.819 120.400 0.103 0.000 2.494 100 K HA 0.181 4.500 4.320 -0.001 0.000 0.273 100 K C -2.495 174.159 176.600 0.090 0.000 0.970 100 K CA -1.464 54.863 56.287 0.068 0.000 0.963 100 K CB -0.827 31.699 32.500 0.042 0.000 0.913 100 K HN 0.476 nan 8.250 nan 0.000 0.502 101 P HA -0.037 nan 4.420 nan 0.000 0.264 101 P C 0.262 177.594 177.300 0.054 0.000 1.193 101 P CA 0.167 63.244 63.100 -0.038 0.000 0.763 101 P CB 0.057 31.681 31.700 -0.128 0.000 0.810 102 F N 1.536 121.549 119.950 0.104 0.000 2.754 102 F HA 0.461 4.988 4.527 -0.001 0.000 0.297 102 F C 0.490 176.368 175.800 0.129 0.000 1.122 102 F CA -0.052 58.029 58.000 0.136 0.000 1.400 102 F CB 0.106 39.227 39.000 0.202 0.000 1.117 102 F HN 0.112 nan 8.300 nan 0.000 0.587 103 M N 0.459 119.880 119.600 -0.299 0.000 2.413 103 M HA 0.473 4.953 4.480 -0.001 0.000 0.287 103 M C -1.544 174.501 176.300 -0.424 0.000 1.186 103 M CA -0.351 54.776 55.300 -0.287 0.000 0.927 103 M CB 2.156 34.587 32.600 -0.280 0.000 1.715 103 M HN -0.113 nan 8.290 nan 0.000 0.478 104 S N 4.401 119.902 115.700 -0.331 0.000 2.475 104 S HA 0.904 5.374 4.470 -0.001 0.000 0.298 104 S C -1.163 173.221 174.600 -0.359 0.000 1.119 104 S CA -0.753 57.251 58.200 -0.326 0.000 1.085 104 S CB 1.366 64.442 63.200 -0.205 0.000 1.028 104 S HN 0.588 nan 8.310 nan 0.000 0.489 105 L N -0.176 120.820 121.223 -0.380 0.000 2.892 105 L HA 1.077 5.416 4.340 -0.001 0.000 0.269 105 L C -0.452 176.248 176.870 -0.282 0.000 1.058 105 L CA -0.676 53.957 54.840 -0.344 0.000 0.923 105 L CB 1.000 42.767 42.059 -0.488 0.000 1.518 105 L HN 0.728 nan 8.230 nan 0.000 0.402 106 G N -0.289 108.370 108.800 -0.235 0.000 2.692 106 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 106 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 106 G C -1.286 173.466 174.900 -0.246 0.000 1.423 106 G CA -0.969 43.984 45.100 -0.246 0.000 0.843 106 G HN 0.789 nan 8.290 nan 0.000 0.486 107 I N 1.414 121.772 120.570 -0.353 0.000 2.752 107 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 107 I C 0.962 176.932 176.117 -0.246 0.000 1.188 107 I CA 0.547 61.636 61.300 -0.352 0.000 1.427 107 I CB 1.088 38.718 38.000 -0.616 0.000 1.365 107 I HN 0.617 nan 8.210 nan 0.000 0.585 108 S N 5.966 121.573 115.700 -0.156 0.000 2.685 108 S HA 0.717 5.186 4.470 -0.001 0.000 0.282 108 S C -0.837 173.723 174.600 -0.067 0.000 1.159 108 S CA -0.978 57.168 58.200 -0.091 0.000 0.833 108 S CB 1.640 64.813 63.200 -0.044 0.000 1.151 108 S HN 0.391 nan 8.310 nan 0.000 0.485 109 I N 1.584 122.131 120.570 -0.039 0.000 2.378 109 I HA 0.425 4.594 4.170 -0.001 0.000 0.291 109 I C -0.272 175.850 176.117 0.008 0.000 0.992 109 I CA -0.513 60.765 61.300 -0.036 0.000 1.154 109 I CB 1.745 39.714 38.000 -0.052 0.000 1.315 109 I HN 0.671 nan 8.210 nan 0.000 0.448 110 M N 8.480 128.105 119.600 0.041 0.000 2.268 110 M HA 0.650 5.130 4.480 -0.001 0.000 0.344 110 M C -1.148 175.195 176.300 0.072 0.000 1.106 110 M CA -0.527 54.828 55.300 0.091 0.000 1.010 110 M CB 1.367 34.077 32.600 0.184 0.000 1.649 110 M HN 0.639 nan 8.290 nan 0.000 0.443 111 I N 0.950 121.556 120.570 0.060 0.000 2.892 111 I HA 0.589 4.759 4.170 -0.001 0.000 0.306 111 I C -0.977 175.178 176.117 0.063 0.000 1.078 111 I CA -1.094 60.236 61.300 0.050 0.000 1.032 111 I CB 1.885 39.900 38.000 0.025 0.000 1.229 111 I HN 0.692 nan 8.210 nan 0.000 0.435 112 K N 3.143 123.583 120.400 0.066 0.000 2.350 112 K HA 0.219 4.539 4.320 -0.001 0.000 0.279 112 K C -0.342 176.283 176.600 0.043 0.000 1.027 112 K CA -0.325 55.998 56.287 0.059 0.000 0.969 112 K CB 0.647 33.186 32.500 0.064 0.000 0.954 112 K HN 0.584 nan 8.250 nan 0.000 0.474 113 K N 2.084 122.506 120.400 0.037 0.000 2.504 113 K HA -0.097 4.223 4.320 -0.001 0.000 0.278 113 K C 0.784 177.400 176.600 0.026 0.000 1.025 113 K CA 1.256 57.561 56.287 0.029 0.000 1.093 113 K CB 0.164 32.680 32.500 0.026 0.000 0.873 113 K HN 0.980 nan 8.250 nan 0.000 0.483 114 G N 2.281 111.094 108.800 0.021 0.000 2.194 114 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 114 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 114 G C 0.198 175.109 174.900 0.018 0.000 0.987 114 G CA -0.005 45.106 45.100 0.018 0.000 0.635 114 G HN 0.583 nan 8.290 nan 0.000 0.520 115 T N 3.862 118.429 114.554 0.021 0.000 2.867 115 T HA 0.431 4.780 4.350 -0.001 0.000 0.297 115 T C -1.564 173.141 174.700 0.010 0.000 0.989 115 T CA 0.266 62.377 62.100 0.019 0.000 1.159 115 T CB 1.506 70.388 68.868 0.023 0.000 0.928 115 T HN 0.221 nan 8.240 nan 0.000 0.538 116 P HA 0.283 nan 4.420 nan 0.000 0.226 116 P C -0.869 176.427 177.300 -0.007 0.000 1.783 116 P CA -0.055 63.046 63.100 0.001 0.000 0.980 116 P CB -0.288 31.413 31.700 0.002 0.000 1.967 117 I N 1.933 122.497 120.570 -0.011 0.000 2.569 117 I HA 0.175 4.345 4.170 -0.001 0.000 0.290 117 I C 0.991 177.096 176.117 -0.020 0.000 1.088 117 I CA -0.636 60.649 61.300 -0.025 0.000 1.047 117 I CB 2.496 40.471 38.000 -0.042 0.000 1.237 117 I HN 0.171 nan 8.210 nan 0.000 0.421 118 E N 3.245 123.432 120.200 -0.021 0.000 2.676 118 E HA 0.244 4.593 4.350 -0.001 0.000 0.225 118 E C -0.122 176.470 176.600 -0.013 0.000 0.944 118 E CA -0.199 56.193 56.400 -0.013 0.000 1.156 118 E CB 0.966 30.662 29.700 -0.008 0.000 1.117 118 E HN 0.506 nan 8.360 nan 0.000 0.523 119 S N -1.037 114.650 115.700 -0.022 0.000 2.611 119 S HA 0.621 5.091 4.470 -0.001 0.000 0.268 119 S C 0.656 175.245 174.600 -0.019 0.000 1.156 119 S CA -0.385 57.810 58.200 -0.008 0.000 0.817 119 S CB 1.077 64.278 63.200 0.002 0.000 1.122 119 S HN 0.096 nan 8.310 nan 0.000 0.466 120 A N 0.656 123.497 122.820 0.035 0.000 1.930 120 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 120 A C 1.922 179.524 177.584 0.030 0.000 1.175 120 A CA 2.109 54.188 52.037 0.070 0.000 0.627 120 A CB -1.202 17.990 19.000 0.320 0.000 0.815 120 A HN 0.943 nan 8.150 nan 0.000 0.443 121 E N 0.807 121.022 120.200 0.025 0.000 2.077 121 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 121 E C 1.328 177.914 176.600 -0.024 0.000 0.989 121 E CA 1.673 58.072 56.400 -0.003 0.000 0.800 121 E CB -0.338 29.356 29.700 -0.010 0.000 0.746 121 E HN 0.527 nan 8.360 nan 0.000 0.452 122 D N -0.242 120.137 120.400 -0.034 0.000 2.123 122 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 122 D C 2.026 178.281 176.300 -0.076 0.000 0.992 122 D CA 0.934 54.907 54.000 -0.045 0.000 0.833 122 D CB -0.233 40.541 40.800 -0.043 0.000 0.954 122 D HN 0.246 nan 8.370 nan 0.000 0.455 123 L N 0.380 121.516 121.223 -0.145 0.000 2.017 123 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 123 L C 2.438 179.212 176.870 -0.160 0.000 1.073 123 L CA 1.240 55.914 54.840 -0.276 0.000 0.745 123 L CB -0.372 41.278 42.059 -0.682 0.000 0.894 123 L HN -0.013 nan 8.230 nan 0.000 0.432 124 A N 0.682 123.447 122.820 -0.091 0.000 2.015 124 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 124 A C 2.102 179.702 177.584 0.026 0.000 1.163 124 A CA 1.527 53.584 52.037 0.033 0.000 0.646 124 A CB -0.386 18.659 19.000 0.075 0.000 0.806 124 A HN 0.534 nan 8.150 nan 0.000 0.448 125 K N -0.350 120.049 120.400 -0.002 0.000 2.458 125 K HA 0.109 4.429 4.320 -0.001 0.000 0.194 125 K C 0.156 176.750 176.600 -0.010 0.000 1.024 125 K CA 0.216 56.502 56.287 -0.002 0.000 1.108 125 K CB -0.052 32.445 32.500 -0.006 0.000 0.846 125 K HN 0.594 nan 8.250 nan 0.000 0.518 126 Q N -0.649 119.140 119.800 -0.017 0.000 2.605 126 Q HA 0.339 4.678 4.340 -0.001 0.000 0.296 126 Q C 0.120 176.086 176.000 -0.057 0.000 1.056 126 Q CA -0.741 55.047 55.803 -0.026 0.000 0.778 126 Q CB 1.558 30.285 28.738 -0.019 0.000 1.497 126 Q HN 0.051 nan 8.270 nan 0.000 0.443 127 T N -4.496 110.020 114.554 -0.062 0.000 3.009 127 T HA 0.266 4.615 4.350 -0.001 0.000 0.267 127 T C 0.674 175.335 174.700 -0.064 0.000 0.942 127 T CA 0.172 62.207 62.100 -0.108 0.000 0.883 127 T CB -0.021 68.803 68.868 -0.073 0.000 1.192 127 T HN 0.556 nan 8.240 nan 0.000 0.524 128 E N 1.030 121.215 120.200 -0.025 0.000 2.106 128 E HA 0.124 4.474 4.350 -0.001 0.000 0.192 128 E C 0.017 176.629 176.600 0.021 0.000 0.984 128 E CA 0.723 57.124 56.400 0.001 0.000 0.806 128 E CB 0.026 29.730 29.700 0.007 0.000 0.750 128 E HN 0.588 nan 8.360 nan 0.000 0.458 129 I N 1.195 121.781 120.570 0.026 0.000 2.321 129 I HA 0.214 4.383 4.170 -0.001 0.000 0.291 129 I C 0.021 176.193 176.117 0.092 0.000 0.998 129 I CA -0.732 60.610 61.300 0.069 0.000 1.227 129 I CB 1.526 39.563 38.000 0.061 0.000 1.368 129 I HN -0.062 nan 8.210 nan 0.000 0.466 130 A N 6.814 129.718 122.820 0.140 0.000 2.287 130 A HA 0.711 5.031 4.320 -0.001 0.000 0.273 130 A C -0.955 176.695 177.584 0.110 0.000 1.091 130 A CA 0.005 52.141 52.037 0.164 0.000 0.817 130 A CB 0.431 19.632 19.000 0.336 0.000 1.069 130 A HN 0.725 nan 8.150 nan 0.000 0.492 131 Y N -2.347 117.973 120.300 0.033 0.000 2.558 131 Y HA 0.703 5.253 4.550 -0.001 0.000 0.333 131 Y C -0.063 175.741 175.900 -0.160 0.000 1.125 131 Y CA -0.468 57.420 58.100 -0.353 0.000 1.039 131 Y CB 0.645 38.946 38.460 -0.266 0.000 1.331 131 Y HN 1.096 nan 8.280 nan 0.000 0.456 132 G N 0.200 108.951 108.800 -0.083 0.000 2.782 132 G HA2 0.687 4.647 3.960 -0.001 0.000 0.304 132 G HA3 0.687 4.647 3.960 -0.001 0.000 0.304 132 G C -1.267 173.618 174.900 -0.025 0.000 1.315 132 G CA -0.457 44.587 45.100 -0.093 0.000 0.791 132 G HN 1.230 nan 8.290 nan 0.000 0.519 133 T N -3.322 111.282 114.554 0.083 0.000 2.838 133 T HA 0.667 5.017 4.350 -0.001 0.000 0.292 133 T C -0.610 174.393 174.700 0.505 0.000 1.113 133 T CA -0.515 61.638 62.100 0.088 0.000 1.008 133 T CB 1.511 70.523 68.868 0.239 0.000 1.259 133 T HN 1.182 nan 8.240 nan 0.000 0.520 134 V N 1.352 121.504 119.914 0.398 0.000 2.924 134 V HA 0.290 4.409 4.120 -0.001 0.000 0.305 134 V C -0.135 176.179 176.094 0.367 0.000 1.073 134 V CA -0.078 62.502 62.300 0.467 0.000 1.098 134 V CB 0.582 32.650 31.823 0.408 0.000 1.000 134 V HN 0.981 nan 8.190 nan 0.000 0.484 135 D N 2.933 123.518 120.400 0.308 0.000 2.357 135 D HA 0.247 4.887 4.640 -0.001 0.000 0.242 135 D C 0.723 177.122 176.300 0.165 0.000 1.153 135 D CA 0.741 54.850 54.000 0.181 0.000 0.918 135 D CB 1.123 42.008 40.800 0.142 0.000 1.181 135 D HN 0.794 nan 8.370 nan 0.000 0.435 136 S N -1.051 114.712 115.700 0.104 0.000 3.635 136 S HA -0.084 4.386 4.470 -0.001 0.000 0.328 136 S C 0.398 175.101 174.600 0.170 0.000 1.135 136 S CA 0.701 58.974 58.200 0.121 0.000 0.942 136 S CB -1.417 61.862 63.200 0.132 0.000 0.930 136 S HN 0.810 nan 8.310 nan 0.000 0.512 137 G N 0.587 109.466 108.800 0.131 0.000 3.022 137 G HA2 0.657 4.616 3.960 -0.001 0.000 0.284 137 G HA3 0.657 4.616 3.960 -0.001 0.000 0.284 137 G C 0.560 175.493 174.900 0.056 0.000 1.375 137 G CA 0.082 45.237 45.100 0.093 0.000 0.902 137 G HN 0.670 nan 8.290 nan 0.000 0.538 138 S N -1.331 114.373 115.700 0.007 0.000 2.428 138 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 138 S C 1.973 176.588 174.600 0.026 0.000 1.014 138 S CA 1.939 60.145 58.200 0.009 0.000 0.957 138 S CB -0.319 62.867 63.200 -0.024 0.000 0.784 138 S HN 0.442 nan 8.310 nan 0.000 0.499 139 T N 2.312 116.879 114.554 0.021 0.000 2.737 139 T HA 0.004 4.354 4.350 -0.001 0.000 0.265 139 T C 1.742 176.610 174.700 0.280 0.000 1.038 139 T CA 1.487 63.634 62.100 0.079 0.000 1.144 139 T CB -0.272 68.611 68.868 0.025 0.000 0.866 139 T HN 0.523 nan 8.240 nan 0.000 0.434 140 K N 0.877 121.420 120.400 0.239 0.000 2.032 140 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 140 K C 2.352 178.985 176.600 0.056 0.000 1.048 140 K CA 1.690 58.135 56.287 0.265 0.000 0.927 140 K CB -0.081 32.510 32.500 0.152 0.000 0.712 140 K HN 0.187 nan 8.250 nan 0.000 0.441 141 E N 0.185 120.385 120.200 -0.000 0.000 2.085 141 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 141 E C 1.683 178.197 176.600 -0.142 0.000 0.994 141 E CA 1.436 57.771 56.400 -0.107 0.000 0.801 141 E CB -0.402 29.271 29.700 -0.045 0.000 0.743 141 E HN 0.395 nan 8.360 nan 0.000 0.453 142 F N -0.223 119.606 119.950 -0.203 0.000 2.091 142 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 142 F C 1.663 177.220 175.800 -0.405 0.000 1.103 142 F CA 1.852 59.658 58.000 -0.322 0.000 1.228 142 F CB -0.392 38.354 39.000 -0.423 0.000 0.984 142 F HN 0.072 nan 8.300 nan 0.000 0.477 143 F N 0.387 120.297 119.950 -0.066 0.000 2.146 143 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 143 F C 2.676 178.053 175.800 -0.706 0.000 1.096 143 F CA 1.630 59.541 58.000 -0.148 0.000 1.275 143 F CB -0.889 38.276 39.000 0.274 0.000 1.008 143 F HN -0.136 nan 8.300 nan 0.000 0.480 144 R N 0.355 120.174 120.500 -1.135 0.000 2.103 144 R HA -0.159 4.180 4.340 -0.001 0.000 0.242 144 R C 1.952 177.819 176.300 -0.722 0.000 1.142 144 R CA 1.467 56.603 56.100 -1.605 0.000 0.960 144 R CB 0.006 29.650 30.300 -1.094 0.000 0.858 144 R HN 0.037 nan 8.270 nan 0.000 0.439 145 R N -0.022 120.179 120.500 -0.498 0.000 2.290 145 R HA 0.145 4.485 4.340 -0.001 0.000 0.197 145 R C 0.653 176.766 176.300 -0.312 0.000 0.913 145 R CA 0.124 56.027 56.100 -0.329 0.000 1.040 145 R CB -0.084 30.053 30.300 -0.270 0.000 0.992 145 R HN 0.045 nan 8.270 nan 0.000 0.500 146 S N 1.440 116.896 115.700 -0.407 0.000 2.549 146 S HA 0.059 4.529 4.470 -0.001 0.000 0.283 146 S C 0.809 175.322 174.600 -0.145 0.000 1.320 146 S CA 0.016 58.001 58.200 -0.359 0.000 1.058 146 S CB 0.514 63.441 63.200 -0.456 0.000 0.882 146 S HN -0.028 nan 8.310 nan 0.000 0.498 147 K N 3.744 124.077 120.400 -0.112 0.000 2.414 147 K HA 0.313 4.632 4.320 -0.001 0.000 0.204 147 K C -0.221 176.353 176.600 -0.045 0.000 1.026 147 K CA -0.022 56.234 56.287 -0.052 0.000 1.108 147 K CB 0.021 32.491 32.500 -0.050 0.000 0.855 147 K HN 0.593 nan 8.250 nan 0.000 0.517 148 I N 1.323 121.859 120.570 -0.056 0.000 2.416 148 I HA -0.002 4.168 4.170 -0.001 0.000 0.288 148 I C 1.643 177.695 176.117 -0.107 0.000 1.051 148 I CA -0.278 60.958 61.300 -0.107 0.000 1.375 148 I CB 1.446 39.339 38.000 -0.179 0.000 1.407 148 I HN 0.047 nan 8.210 nan 0.000 0.516 149 A N 6.223 128.984 122.820 -0.098 0.000 1.884 149 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 149 A C 2.277 179.841 177.584 -0.033 0.000 1.197 149 A CA 2.420 54.430 52.037 -0.046 0.000 0.637 149 A CB -0.806 18.166 19.000 -0.046 0.000 0.827 149 A HN 0.665 nan 8.150 nan 0.000 0.450 150 V N -1.170 118.655 119.914 -0.149 0.000 2.332 150 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 150 V C 2.340 178.516 176.094 0.137 0.000 1.055 150 V CA 2.468 64.714 62.300 -0.090 0.000 1.038 150 V CB -0.765 30.925 31.823 -0.222 0.000 0.651 150 V HN 0.655 nan 8.190 nan 0.000 0.450 151 Y N 0.705 121.125 120.300 0.200 0.000 2.337 151 Y HA 0.034 4.583 4.550 -0.001 0.000 0.293 151 Y C 2.535 178.663 175.900 0.380 0.000 1.123 151 Y CA 0.887 59.192 58.100 0.343 0.000 1.201 151 Y CB -0.877 37.669 38.460 0.145 0.000 1.011 151 Y HN 0.398 nan 8.280 nan 0.000 0.545 152 E N 0.437 120.845 120.200 0.347 0.000 2.077 152 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 152 E C 2.121 178.927 176.600 0.343 0.000 0.989 152 E CA 1.142 57.733 56.400 0.317 0.000 0.800 152 E CB -0.076 29.731 29.700 0.178 0.000 0.746 152 E HN 0.364 nan 8.360 nan 0.000 0.452 153 K N 0.505 121.070 120.400 0.275 0.000 2.057 153 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 153 K C 2.139 178.940 176.600 0.334 0.000 1.049 153 K CA 1.178 57.611 56.287 0.244 0.000 0.931 153 K CB 0.030 32.634 32.500 0.173 0.000 0.714 153 K HN 0.066 nan 8.250 nan 0.000 0.440 154 M N -0.456 119.408 119.600 0.440 0.000 2.117 154 M HA -0.206 4.274 4.480 -0.001 0.000 0.262 154 M C 2.073 178.675 176.300 0.503 0.000 1.065 154 M CA 1.548 57.177 55.300 0.548 0.000 1.114 154 M CB -0.450 32.476 32.600 0.542 0.000 1.361 154 M HN 0.417 nan 8.290 nan 0.000 0.408 155 W N 1.254 122.757 121.300 0.339 0.000 2.355 155 W HA -0.194 4.466 4.660 -0.001 0.000 0.309 155 W C 1.741 178.369 176.519 0.182 0.000 1.206 155 W CA 1.812 59.318 57.345 0.269 0.000 1.284 155 W CB -0.327 29.316 29.460 0.305 0.000 1.145 155 W HN 0.166 nan 8.180 nan 0.000 0.502 156 T N 0.445 115.056 114.554 0.095 0.000 2.720 156 T HA -0.324 4.026 4.350 -0.001 0.000 0.268 156 T C 1.311 175.948 174.700 -0.104 0.000 1.037 156 T CA 2.061 64.122 62.100 -0.064 0.000 1.144 156 T CB -0.951 67.965 68.868 0.080 0.000 0.864 156 T HN 0.388 nan 8.240 nan 0.000 0.444 157 Y N 1.686 121.931 120.300 -0.091 0.000 2.089 157 Y HA -0.078 4.471 4.550 -0.001 0.000 0.282 157 Y C 2.310 178.059 175.900 -0.252 0.000 1.139 157 Y CA 1.283 59.293 58.100 -0.149 0.000 1.123 157 Y CB -0.537 37.846 38.460 -0.128 0.000 0.980 157 Y HN 0.087 nan 8.280 nan 0.000 0.493 158 M N 0.065 119.231 119.600 -0.722 0.000 2.117 158 M HA -0.210 4.269 4.480 -0.001 0.000 0.262 158 M C 2.474 178.457 176.300 -0.529 0.000 1.065 158 M CA 1.981 56.770 55.300 -0.852 0.000 1.114 158 M CB -0.448 31.893 32.600 -0.431 0.000 1.361 158 M HN 0.258 nan 8.290 nan 0.000 0.408 159 R N -0.137 119.983 120.500 -0.632 0.000 2.127 159 R HA -0.106 4.234 4.340 -0.001 0.000 0.238 159 R C 1.263 177.364 176.300 -0.333 0.000 1.134 159 R CA 1.597 57.314 56.100 -0.638 0.000 0.975 159 R CB 0.057 29.676 30.300 -1.136 0.000 0.865 159 R HN 0.210 nan 8.270 nan 0.000 0.447 160 S N -0.529 114.964 115.700 -0.344 0.000 2.559 160 S HA 0.317 4.786 4.470 -0.001 0.000 0.226 160 S C -0.119 174.342 174.600 -0.232 0.000 1.000 160 S CA -0.111 57.953 58.200 -0.227 0.000 0.948 160 S CB 1.205 64.302 63.200 -0.171 0.000 0.870 160 S HN 0.442 nan 8.310 nan 0.000 0.497 161 A N 2.204 124.797 122.820 -0.379 0.000 2.462 161 A HA 0.431 4.751 4.320 -0.001 0.000 0.243 161 A C 0.147 177.621 177.584 -0.183 0.000 1.076 161 A CA 0.220 52.036 52.037 -0.368 0.000 0.773 161 A CB 0.276 18.849 19.000 -0.712 0.000 1.010 161 A HN 0.182 nan 8.150 nan 0.000 0.493 162 E N 2.361 122.498 120.200 -0.106 0.000 2.246 162 E HA 0.444 4.794 4.350 -0.001 0.000 0.266 162 E C -2.253 174.325 176.600 -0.037 0.000 0.880 162 E CA -1.347 55.017 56.400 -0.060 0.000 0.762 162 E CB 1.344 31.019 29.700 -0.041 0.000 1.180 162 E HN 0.719 nan 8.360 nan 0.000 0.416 163 P HA 0.103 nan 4.420 nan 0.000 0.274 163 P C 0.096 177.362 177.300 -0.057 0.000 1.256 163 P CA -0.468 62.606 63.100 -0.042 0.000 0.795 163 P CB 0.625 32.300 31.700 -0.042 0.000 1.038 164 S N -0.392 115.288 115.700 -0.035 0.000 2.558 164 S HA 0.003 4.472 4.470 -0.001 0.000 0.293 164 S C 1.127 175.693 174.600 -0.057 0.000 1.292 164 S CA -0.185 58.009 58.200 -0.011 0.000 1.063 164 S CB -0.179 63.062 63.200 0.069 0.000 0.831 164 S HN 0.356 nan 8.310 nan 0.000 0.499 165 V N 3.129 122.952 119.914 -0.152 0.000 3.650 165 V HA 0.449 4.568 4.120 -0.001 0.000 0.271 165 V C 0.081 176.095 176.094 -0.133 0.000 1.281 165 V CA -0.127 62.082 62.300 -0.152 0.000 1.120 165 V CB -1.018 30.639 31.823 -0.278 0.000 0.856 165 V HN 0.633 nan 8.190 nan 0.000 0.443 166 F N 2.629 122.656 119.950 0.129 0.000 2.404 166 F HA 0.644 5.171 4.527 -0.001 0.000 0.345 166 F C 0.964 176.860 175.800 0.160 0.000 1.110 166 F CA -0.194 57.918 58.000 0.185 0.000 1.130 166 F CB 1.460 40.542 39.000 0.137 0.000 1.129 166 F HN 0.107 nan 8.300 nan 0.000 0.500 167 T N 0.226 115.023 114.554 0.405 0.000 2.925 167 T HA 0.434 4.784 4.350 -0.001 0.000 0.285 167 T C 1.124 175.966 174.700 0.238 0.000 1.021 167 T CA -1.014 61.231 62.100 0.241 0.000 1.042 167 T CB 1.819 70.780 68.868 0.155 0.000 1.037 167 T HN 0.442 nan 8.240 nan 0.000 0.481 168 R N 0.782 121.372 120.500 0.151 0.000 2.092 168 R HA 0.086 4.426 4.340 -0.001 0.000 0.231 168 R C 1.370 177.765 176.300 0.157 0.000 1.119 168 R CA 1.279 57.460 56.100 0.135 0.000 0.970 168 R CB -0.911 29.439 30.300 0.083 0.000 0.864 168 R HN 0.954 nan 8.270 nan 0.000 0.440 169 T N -4.560 110.085 114.554 0.151 0.000 2.901 169 T HA 0.292 4.642 4.350 -0.001 0.000 0.293 169 T C 0.997 175.823 174.700 0.209 0.000 1.084 169 T CA -0.656 61.547 62.100 0.172 0.000 1.008 169 T CB 2.083 71.012 68.868 0.102 0.000 1.170 169 T HN -0.100 nan 8.240 nan 0.000 0.509 170 T N 1.307 116.023 114.554 0.272 0.000 2.684 170 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 170 T C 2.411 177.178 174.700 0.112 0.000 1.036 170 T CA 1.709 64.000 62.100 0.319 0.000 1.148 170 T CB -0.897 68.181 68.868 0.349 0.000 0.863 170 T HN 0.856 nan 8.240 nan 0.000 0.436 171 A N 1.372 124.246 122.820 0.090 0.000 1.940 171 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 171 A C 2.226 179.784 177.584 -0.043 0.000 1.176 171 A CA 2.044 54.102 52.037 0.035 0.000 0.631 171 A CB -0.672 18.356 19.000 0.047 0.000 0.814 171 A HN 0.643 nan 8.150 nan 0.000 0.446 172 E N -0.585 119.582 120.200 -0.055 0.000 2.110 172 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 172 E C 2.067 178.515 176.600 -0.253 0.000 0.988 172 E CA 1.040 57.376 56.400 -0.106 0.000 0.804 172 E CB -0.410 29.259 29.700 -0.052 0.000 0.745 172 E HN 0.525 nan 8.360 nan 0.000 0.458 173 G N 0.565 109.071 108.800 -0.490 0.000 2.404 173 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 173 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 173 G C 1.657 176.141 174.900 -0.693 0.000 1.174 173 G CA 0.917 45.313 45.100 -1.172 0.000 0.780 173 G HN 0.222 nan 8.290 nan 0.000 0.537 174 V N 1.710 121.381 119.914 -0.405 0.000 2.295 174 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 174 V C 3.358 179.425 176.094 -0.046 0.000 1.049 174 V CA 2.094 64.339 62.300 -0.091 0.000 1.024 174 V CB -1.004 30.830 31.823 0.019 0.000 0.648 174 V HN 0.472 nan 8.190 nan 0.000 0.447 175 A N -0.107 122.670 122.820 -0.071 0.000 1.908 175 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 175 A C 2.395 179.943 177.584 -0.061 0.000 1.181 175 A CA 2.263 54.270 52.037 -0.049 0.000 0.627 175 A CB -0.602 18.366 19.000 -0.053 0.000 0.818 175 A HN 0.503 nan 8.150 nan 0.000 0.445 176 R N -0.532 119.894 120.500 -0.124 0.000 2.081 176 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 176 R C 1.967 178.284 176.300 0.030 0.000 1.131 176 R CA 1.704 57.695 56.100 -0.181 0.000 0.960 176 R CB -0.436 29.557 30.300 -0.511 0.000 0.856 176 R HN 0.310 nan 8.270 nan 0.000 0.436 177 V N 0.996 121.033 119.914 0.205 0.000 2.255 177 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 177 V C 2.355 178.530 176.094 0.134 0.000 1.051 177 V CA 2.146 64.607 62.300 0.269 0.000 1.018 177 V CB -0.518 31.439 31.823 0.223 0.000 0.641 177 V HN 0.397 nan 8.190 nan 0.000 0.445 178 R N -0.032 120.514 120.500 0.077 0.000 2.120 178 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 178 R C 2.160 178.482 176.300 0.037 0.000 1.123 178 R CA 1.117 57.247 56.100 0.050 0.000 0.975 178 R CB -0.215 30.104 30.300 0.031 0.000 0.866 178 R HN 0.498 nan 8.270 nan 0.000 0.446 179 K N -0.437 119.977 120.400 0.024 0.000 2.393 179 K HA 0.131 4.450 4.320 -0.001 0.000 0.193 179 K C 1.004 177.615 176.600 0.017 0.000 1.026 179 K CA 0.315 56.607 56.287 0.008 0.000 1.064 179 K CB 0.726 33.215 32.500 -0.017 0.000 0.833 179 K HN -0.041 nan 8.250 nan 0.000 0.521 180 S N 0.854 116.581 115.700 0.045 0.000 2.577 180 S HA 0.111 4.581 4.470 -0.001 0.000 0.219 180 S C -0.173 174.469 174.600 0.070 0.000 0.962 180 S CA -0.120 58.115 58.200 0.059 0.000 0.921 180 S CB 0.108 63.370 63.200 0.103 0.000 0.789 180 S HN 0.223 nan 8.310 nan 0.000 0.497 181 K N 0.448 120.882 120.400 0.058 0.000 3.117 181 K HA -0.209 4.111 4.320 -0.001 0.000 0.269 181 K C 0.809 177.443 176.600 0.056 0.000 1.098 181 K CA 0.279 56.595 56.287 0.049 0.000 0.785 181 K CB -2.139 30.383 32.500 0.036 0.000 1.242 181 K HN 0.600 nan 8.250 nan 0.000 0.491 182 G N -0.127 108.717 108.800 0.073 0.000 2.176 182 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.253 182 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.253 182 G C 0.578 175.530 174.900 0.086 0.000 0.979 182 G CA 0.532 45.675 45.100 0.071 0.000 0.641 182 G HN 0.203 nan 8.290 nan 0.000 0.530 183 K N -0.620 119.847 120.400 0.111 0.000 2.404 183 K HA 0.402 4.722 4.320 -0.001 0.000 0.194 183 K C 0.016 176.754 176.600 0.231 0.000 1.023 183 K CA -0.138 56.226 56.287 0.129 0.000 1.094 183 K CB 0.165 32.726 32.500 0.101 0.000 0.841 183 K HN 0.512 nan 8.250 nan 0.000 0.523 184 F N 0.424 120.412 119.950 0.063 0.000 2.561 184 F HA 0.512 5.039 4.527 -0.001 0.000 0.313 184 F C -1.190 174.683 175.800 0.123 0.000 1.126 184 F CA -0.987 57.069 58.000 0.093 0.000 0.918 184 F CB 1.457 40.496 39.000 0.065 0.000 1.199 184 F HN -0.109 nan 8.300 nan 0.000 0.444 185 A N 5.628 128.167 122.820 -0.467 0.000 2.356 185 A HA 0.754 5.074 4.320 -0.001 0.000 0.323 185 A C -2.124 175.146 177.584 -0.522 0.000 1.119 185 A CA -0.594 51.255 52.037 -0.313 0.000 0.790 185 A CB 1.046 19.955 19.000 -0.151 0.000 1.273 185 A HN 0.806 nan 8.150 nan 0.000 0.452 186 F N 1.232 120.990 119.950 -0.320 0.000 2.507 186 F HA 0.614 5.141 4.527 -0.001 0.000 0.325 186 F C -0.983 174.783 175.800 -0.057 0.000 1.116 186 F CA -0.837 57.057 58.000 -0.177 0.000 0.930 186 F CB 1.487 40.523 39.000 0.060 0.000 1.146 186 F HN 0.427 nan 8.300 nan 0.000 0.447 187 L N 7.602 128.501 121.223 -0.539 0.000 2.257 187 L HA 0.576 4.915 4.340 -0.001 0.000 0.290 187 L C -0.688 175.839 176.870 -0.572 0.000 1.044 187 L CA -0.449 54.158 54.840 -0.389 0.000 0.810 187 L CB 1.058 42.996 42.059 -0.201 0.000 1.193 187 L HN 0.572 nan 8.230 nan 0.000 0.425 188 L N -0.041 120.998 121.223 -0.306 0.000 2.600 188 L HA 0.633 4.972 4.340 -0.001 0.000 0.257 188 L C -0.912 175.913 176.870 -0.074 0.000 1.048 188 L CA -1.084 53.640 54.840 -0.195 0.000 0.869 188 L CB 1.923 43.949 42.059 -0.054 0.000 1.482 188 L HN 0.331 nan 8.230 nan 0.000 0.408 189 E N 0.579 120.766 120.200 -0.021 0.000 2.398 189 E HA 0.098 4.447 4.350 -0.001 0.000 0.263 189 E C 0.915 177.548 176.600 0.055 0.000 1.046 189 E CA 0.447 56.840 56.400 -0.012 0.000 0.908 189 E CB 1.346 31.065 29.700 0.032 0.000 0.963 189 E HN 0.756 nan 8.360 nan 0.000 0.431 190 S N 1.560 117.261 115.700 0.001 0.000 2.387 190 S HA -0.273 4.197 4.470 -0.001 0.000 0.230 190 S C 1.949 176.636 174.600 0.145 0.000 1.035 190 S CA 1.886 60.110 58.200 0.040 0.000 1.014 190 S CB -0.903 62.281 63.200 -0.027 0.000 0.836 190 S HN 0.734 nan 8.310 nan 0.000 0.466 191 T N 1.500 116.156 114.554 0.170 0.000 2.652 191 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 191 T C 1.918 176.980 174.700 0.604 0.000 1.039 191 T CA 1.684 63.999 62.100 0.358 0.000 1.153 191 T CB -0.760 68.357 68.868 0.414 0.000 0.863 191 T HN 0.439 nan 8.240 nan 0.000 0.428 192 M N 1.295 121.181 119.600 0.476 0.000 2.175 192 M HA 0.014 4.494 4.480 -0.001 0.000 0.264 192 M C 2.542 179.059 176.300 0.360 0.000 1.063 192 M CA 1.245 56.799 55.300 0.424 0.000 1.119 192 M CB -0.649 32.174 32.600 0.372 0.000 1.377 192 M HN 0.204 nan 8.290 nan 0.000 0.415 193 N N 1.010 119.885 118.700 0.291 0.000 2.058 193 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 193 N C 1.428 177.082 175.510 0.241 0.000 1.037 193 N CA 1.633 54.821 53.050 0.230 0.000 0.848 193 N CB -0.090 38.493 38.487 0.160 0.000 1.021 193 N HN 0.393 nan 8.380 nan 0.000 0.422 194 E N -1.153 119.229 120.200 0.304 0.000 2.118 194 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 194 E C 1.686 178.520 176.600 0.389 0.000 0.992 194 E CA 1.002 57.618 56.400 0.360 0.000 0.804 194 E CB -0.236 29.724 29.700 0.433 0.000 0.741 194 E HN 0.460 nan 8.360 nan 0.000 0.458 195 Y N 1.591 122.045 120.300 0.256 0.000 2.114 195 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 195 Y C 2.413 178.296 175.900 -0.029 0.000 1.143 195 Y CA 1.990 60.032 58.100 -0.097 0.000 1.135 195 Y CB -0.625 37.560 38.460 -0.458 0.000 0.980 195 Y HN -0.097 nan 8.280 nan 0.000 0.499 196 T N 0.343 114.881 114.554 -0.027 0.000 2.759 196 T HA -0.254 4.096 4.350 -0.001 0.000 0.269 196 T C 1.712 176.362 174.700 -0.084 0.000 1.042 196 T CA 1.691 63.742 62.100 -0.083 0.000 1.140 196 T CB -0.369 68.557 68.868 0.097 0.000 0.864 196 T HN 0.492 nan 8.240 nan 0.000 0.455 197 E N 0.420 120.623 120.200 0.006 0.000 2.267 197 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 197 E C 1.245 177.842 176.600 -0.004 0.000 0.998 197 E CA 0.725 57.143 56.400 0.029 0.000 0.830 197 E CB 0.151 29.904 29.700 0.087 0.000 0.751 197 E HN 0.356 nan 8.360 nan 0.000 0.491 198 Q N 0.294 120.055 119.800 -0.066 0.000 2.189 198 Q HA 0.173 4.512 4.340 -0.001 0.000 0.221 198 Q C -0.342 175.555 176.000 -0.172 0.000 0.848 198 Q CA 0.068 55.831 55.803 -0.066 0.000 1.007 198 Q CB 0.823 29.578 28.738 0.028 0.000 1.116 198 Q HN 0.027 nan 8.270 nan 0.000 0.481 199 R N 0.718 121.092 120.500 -0.211 0.000 2.562 199 R HA 0.400 4.739 4.340 -0.001 0.000 0.298 199 R C -0.110 176.136 176.300 -0.091 0.000 0.961 199 R CA -0.673 55.306 56.100 -0.202 0.000 0.881 199 R CB 1.800 31.913 30.300 -0.312 0.000 1.159 199 R HN 0.001 nan 8.270 nan 0.000 0.450 200 K N 2.753 123.120 120.400 -0.056 0.000 2.469 200 K HA 0.035 4.355 4.320 -0.001 0.000 0.274 200 K C -1.378 175.213 176.600 -0.015 0.000 0.983 200 K CA -0.788 55.485 56.287 -0.023 0.000 0.974 200 K CB 0.460 32.954 32.500 -0.010 0.000 0.913 200 K HN 0.306 nan 8.250 nan 0.000 0.493 201 P HA 0.121 nan 4.420 nan 0.000 0.253 201 P C -0.787 176.515 177.300 0.002 0.000 1.459 201 P CA -0.119 62.982 63.100 0.001 0.000 0.908 201 P CB -0.358 31.347 31.700 0.007 0.000 1.470 202 c N 0.973 119.571 118.600 -0.004 0.000 4.350 202 c HA -0.114 4.455 4.570 -0.001 0.000 0.302 202 c C 1.136 175.233 174.090 0.012 0.000 1.390 202 c CA 0.991 57.321 56.329 0.001 0.000 2.016 202 c CB -3.041 39.470 42.510 0.002 0.000 1.271 202 c HN 0.519 nan 8.230 nan 0.000 0.760 203 D N -0.429 119.981 120.400 0.016 0.000 2.433 203 D HA 0.166 4.806 4.640 -0.001 0.000 0.211 203 D C 0.597 176.917 176.300 0.034 0.000 1.114 203 D CA 0.858 54.873 54.000 0.024 0.000 0.837 203 D CB 0.040 40.855 40.800 0.024 0.000 0.984 203 D HN 0.704 nan 8.370 nan 0.000 0.505 204 T N -1.486 113.090 114.554 0.037 0.000 2.932 204 T HA 0.733 5.083 4.350 -0.001 0.000 0.289 204 T C 0.013 174.743 174.700 0.050 0.000 1.039 204 T CA -0.931 61.200 62.100 0.052 0.000 1.024 204 T CB 2.230 71.138 68.868 0.067 0.000 1.090 204 T HN 0.226 nan 8.240 nan 0.000 0.496 205 M N -0.265 119.369 119.600 0.057 0.000 2.603 205 M HA 0.579 5.058 4.480 -0.001 0.000 0.275 205 M C -1.291 175.044 176.300 0.059 0.000 1.226 205 M CA -1.152 54.182 55.300 0.056 0.000 0.870 205 M CB 2.279 34.905 32.600 0.042 0.000 1.716 205 M HN 0.678 nan 8.290 nan 0.000 0.482 206 K N 2.157 122.594 120.400 0.062 0.000 2.276 206 K HA 0.614 4.933 4.320 -0.001 0.000 0.283 206 K C -1.060 175.559 176.600 0.031 0.000 1.044 206 K CA -0.598 55.720 56.287 0.052 0.000 0.944 206 K CB 1.080 33.617 32.500 0.063 0.000 1.012 206 K HN 0.687 nan 8.250 nan 0.000 0.472 207 V N 0.818 120.742 119.914 0.017 0.000 2.680 207 V HA 0.869 4.989 4.120 -0.001 0.000 0.309 207 V C 0.188 176.281 176.094 -0.002 0.000 1.052 207 V CA 0.082 62.385 62.300 0.006 0.000 0.908 207 V CB 0.668 32.492 31.823 0.001 0.000 1.001 207 V HN 1.110 nan 8.190 nan 0.000 0.431 208 G N 2.384 111.183 108.800 -0.002 0.000 2.782 208 G HA2 0.315 4.274 3.960 -0.001 0.000 0.228 208 G HA3 0.315 4.274 3.960 -0.001 0.000 0.228 208 G C 0.221 175.117 174.900 -0.007 0.000 1.372 208 G CA -0.051 45.047 45.100 -0.003 0.000 0.862 208 G HN 2.089 nan 8.290 nan 0.000 0.547 209 G N -0.569 108.227 108.800 -0.007 0.000 2.528 209 G HA2 0.529 4.488 3.960 -0.001 0.000 0.289 209 G HA3 0.529 4.488 3.960 -0.001 0.000 0.289 209 G C 0.117 174.998 174.900 -0.032 0.000 1.192 209 G CA -0.118 44.972 45.100 -0.017 0.000 0.921 209 G HN 0.854 nan 8.290 nan 0.000 0.512 210 N N -0.328 118.339 118.700 -0.055 0.000 2.479 210 N HA 0.072 4.811 4.740 -0.001 0.000 0.257 210 N C 1.502 176.947 175.510 -0.108 0.000 1.232 210 N CA -0.341 52.649 53.050 -0.100 0.000 0.920 210 N CB 1.440 39.855 38.487 -0.120 0.000 1.105 210 N HN 0.318 nan 8.380 nan 0.000 0.444 211 L N -0.191 120.909 121.223 -0.205 0.000 2.341 211 L HA 0.011 4.350 4.340 -0.001 0.000 0.214 211 L C 0.232 176.974 176.870 -0.214 0.000 1.115 211 L CA 0.738 55.435 54.840 -0.238 0.000 0.820 211 L CB -0.421 41.277 42.059 -0.601 0.000 0.944 211 L HN 0.608 nan 8.230 nan 0.000 0.452 212 D N -2.484 117.753 120.400 -0.271 0.000 2.752 212 D HA 0.327 4.966 4.640 -0.001 0.000 0.313 212 D C -0.899 175.305 176.300 -0.161 0.000 1.225 212 D CA -0.602 53.293 54.000 -0.174 0.000 0.976 212 D CB 1.435 42.120 40.800 -0.192 0.000 1.443 212 D HN -0.291 nan 8.370 nan 0.000 0.515 213 S N -0.888 114.735 115.700 -0.128 0.000 2.733 213 S HA 0.652 5.121 4.470 -0.001 0.000 0.294 213 S C -0.602 173.908 174.600 -0.150 0.000 1.149 213 S CA -0.921 57.196 58.200 -0.137 0.000 1.034 213 S CB 1.090 64.229 63.200 -0.101 0.000 1.015 213 S HN 0.650 nan 8.310 nan 0.000 0.486 214 K N 1.040 121.321 120.400 -0.198 0.000 2.395 214 K HA 0.858 5.178 4.320 -0.001 0.000 0.272 214 K C -0.598 175.830 176.600 -0.288 0.000 0.984 214 K CA -1.261 54.897 56.287 -0.216 0.000 0.816 214 K CB 0.836 33.211 32.500 -0.208 0.000 1.504 214 K HN 0.593 nan 8.250 nan 0.000 0.375 215 G N -0.184 108.428 108.800 -0.313 0.000 2.690 215 G HA2 0.553 4.512 3.960 -0.001 0.000 0.293 215 G HA3 0.553 4.512 3.960 -0.001 0.000 0.293 215 G C -1.968 172.720 174.900 -0.353 0.000 1.399 215 G CA -0.595 44.275 45.100 -0.383 0.000 0.890 215 G HN 0.279 nan 8.290 nan 0.000 0.485 216 Y N -0.090 119.939 120.300 -0.453 0.000 2.310 216 Y HA 0.674 5.224 4.550 -0.001 0.000 0.326 216 Y C 0.941 176.556 175.900 -0.475 0.000 1.151 216 Y CA -0.947 56.834 58.100 -0.532 0.000 1.195 216 Y CB 1.938 39.868 38.460 -0.884 0.000 1.210 216 Y HN 0.689 nan 8.280 nan 0.000 0.483 217 G N 0.913 109.814 108.800 0.168 0.000 2.533 217 G HA2 0.538 4.497 3.960 -0.001 0.000 0.304 217 G HA3 0.538 4.497 3.960 -0.001 0.000 0.304 217 G C -1.673 173.606 174.900 0.631 0.000 1.263 217 G CA -0.841 44.526 45.100 0.445 0.000 0.964 217 G HN 0.420 nan 8.290 nan 0.000 0.479 218 V N 1.011 121.218 119.914 0.488 0.000 2.455 218 V HA 0.533 4.653 4.120 -0.001 0.000 0.273 218 V C 0.786 176.903 176.094 0.039 0.000 1.045 218 V CA -0.206 62.227 62.300 0.221 0.000 0.976 218 V CB 0.712 32.586 31.823 0.085 0.000 0.993 218 V HN 0.995 nan 8.190 nan 0.000 0.475 219 A N 4.561 127.302 122.820 -0.132 0.000 2.312 219 A HA 0.912 5.231 4.320 -0.001 0.000 0.328 219 A C 0.200 177.616 177.584 -0.281 0.000 1.158 219 A CA -0.361 51.428 52.037 -0.413 0.000 0.821 219 A CB 1.263 19.812 19.000 -0.752 0.000 1.170 219 A HN 0.899 nan 8.150 nan 0.000 0.490 220 T N -0.267 114.114 114.554 -0.289 0.000 2.903 220 T HA 0.754 5.104 4.350 -0.001 0.000 0.299 220 T C -3.206 171.364 174.700 -0.217 0.000 1.093 220 T CA -2.034 59.946 62.100 -0.199 0.000 1.002 220 T CB 1.610 70.399 68.868 -0.132 0.000 1.127 220 T HN 0.333 nan 8.240 nan 0.000 0.488 221 P HA 0.247 nan 4.420 nan 0.000 0.272 221 P C -0.365 176.850 177.300 -0.142 0.000 1.223 221 P CA -0.638 62.356 63.100 -0.176 0.000 0.784 221 P CB 0.397 32.012 31.700 -0.140 0.000 0.923 222 K N 1.496 121.811 120.400 -0.142 0.000 2.524 222 K HA 0.157 4.476 4.320 -0.001 0.000 0.279 222 K C 1.526 178.080 176.600 -0.076 0.000 0.993 222 K CA 1.275 57.501 56.287 -0.102 0.000 1.030 222 K CB -0.892 31.551 32.500 -0.095 0.000 0.891 222 K HN 0.898 nan 8.250 nan 0.000 0.488 223 G N 1.332 110.096 108.800 -0.058 0.000 2.176 223 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.253 223 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.253 223 G C 0.296 175.171 174.900 -0.042 0.000 0.979 223 G CA 0.529 45.603 45.100 -0.044 0.000 0.641 223 G HN 0.639 nan 8.290 nan 0.000 0.530 224 S N 0.551 116.220 115.700 -0.052 0.000 2.533 224 S HA 0.461 4.930 4.470 -0.001 0.000 0.282 224 S C 1.913 176.492 174.600 -0.036 0.000 1.304 224 S CA 0.904 59.075 58.200 -0.048 0.000 1.063 224 S CB 0.845 64.007 63.200 -0.063 0.000 0.881 224 S HN 1.486 nan 8.310 nan 0.000 0.493 225 S N 5.019 120.703 115.700 -0.028 0.000 2.507 225 S HA 0.005 4.474 4.470 -0.001 0.000 0.235 225 S C 1.467 176.055 174.600 -0.020 0.000 0.988 225 S CA 0.494 58.682 58.200 -0.020 0.000 0.944 225 S CB -0.456 62.736 63.200 -0.014 0.000 0.762 225 S HN 0.755 nan 8.310 nan 0.000 0.526 226 L N 0.558 121.765 121.223 -0.028 0.000 2.492 226 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 226 L C 2.858 179.710 176.870 -0.030 0.000 1.132 226 L CA 0.286 55.109 54.840 -0.028 0.000 0.850 226 L CB -0.428 41.609 42.059 -0.037 0.000 0.966 226 L HN 0.321 nan 8.230 nan 0.000 0.454 227 R N 0.378 120.858 120.500 -0.033 0.000 2.115 227 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 227 R C 2.110 178.400 176.300 -0.016 0.000 1.133 227 R CA 2.514 58.596 56.100 -0.030 0.000 0.935 227 R CB -0.401 29.880 30.300 -0.032 0.000 0.853 227 R HN 0.218 nan 8.270 nan 0.000 0.433 228 T N 0.814 115.360 114.554 -0.013 0.000 2.737 228 T HA -0.034 4.316 4.350 -0.001 0.000 0.265 228 T C -1.144 173.551 174.700 -0.008 0.000 1.038 228 T CA 1.448 63.544 62.100 -0.007 0.000 1.144 228 T CB -0.905 67.959 68.868 -0.006 0.000 0.866 228 T HN 0.327 nan 8.240 nan 0.000 0.434 229 P HA -0.054 nan 4.420 nan 0.000 0.216 229 P C 1.633 178.926 177.300 -0.012 0.000 1.153 229 P CA 0.651 63.747 63.100 -0.007 0.000 0.858 229 P CB -0.215 31.483 31.700 -0.002 0.000 0.789 230 V N -0.242 119.663 119.914 -0.016 0.000 2.295 230 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 230 V C 2.353 178.444 176.094 -0.005 0.000 1.049 230 V CA 2.253 64.541 62.300 -0.019 0.000 1.024 230 V CB -1.380 30.426 31.823 -0.027 0.000 0.648 230 V HN 0.148 nan 8.190 nan 0.000 0.447 231 N N 0.285 118.987 118.700 0.004 0.000 2.069 231 N HA -0.157 4.582 4.740 -0.001 0.000 0.191 231 N C 1.669 177.179 175.510 0.000 0.000 1.031 231 N CA 1.733 54.794 53.050 0.017 0.000 0.852 231 N CB -0.307 38.191 38.487 0.019 0.000 1.018 231 N HN 0.432 nan 8.380 nan 0.000 0.423 232 L N -0.369 120.845 121.223 -0.015 0.000 2.083 232 L HA -0.078 4.262 4.340 -0.001 0.000 0.209 232 L C 2.430 179.255 176.870 -0.076 0.000 1.083 232 L CA 1.127 55.946 54.840 -0.034 0.000 0.752 232 L CB -0.647 41.394 42.059 -0.030 0.000 0.899 232 L HN 0.228 nan 8.230 nan 0.000 0.433 233 A N -0.103 122.667 122.820 -0.084 0.000 1.902 233 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 233 A C 2.355 179.859 177.584 -0.133 0.000 1.181 233 A CA 1.758 53.700 52.037 -0.159 0.000 0.623 233 A CB -0.803 18.150 19.000 -0.078 0.000 0.818 233 A HN 0.183 nan 8.150 nan 0.000 0.443 234 V N 0.061 119.949 119.914 -0.044 0.000 2.343 234 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 234 V C 2.557 178.658 176.094 0.011 0.000 1.051 234 V CA 1.983 64.292 62.300 0.015 0.000 1.036 234 V CB -0.758 31.122 31.823 0.095 0.000 0.654 234 V HN 0.563 nan 8.190 nan 0.000 0.451 235 L N -0.695 120.524 121.223 -0.008 0.000 2.093 235 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 235 L C 2.587 179.435 176.870 -0.037 0.000 1.085 235 L CA 1.556 56.391 54.840 -0.009 0.000 0.755 235 L CB -0.573 41.481 42.059 -0.009 0.000 0.904 235 L HN 0.274 nan 8.230 nan 0.000 0.435 236 K N 0.196 120.540 120.400 -0.094 0.000 2.026 236 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 236 K C 2.097 178.637 176.600 -0.100 0.000 1.048 236 K CA 1.288 57.494 56.287 -0.134 0.000 0.929 236 K CB -0.264 32.064 32.500 -0.286 0.000 0.713 236 K HN 0.225 nan 8.250 nan 0.000 0.439 237 L N 0.514 121.675 121.223 -0.104 0.000 2.046 237 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 237 L C 2.702 179.586 176.870 0.024 0.000 1.077 237 L CA 0.976 55.803 54.840 -0.021 0.000 0.747 237 L CB -0.526 41.528 42.059 -0.010 0.000 0.896 237 L HN 0.221 nan 8.230 nan 0.000 0.432 238 S N 0.086 115.805 115.700 0.032 0.000 2.351 238 S HA -0.251 4.218 4.470 -0.001 0.000 0.220 238 S C 1.863 176.483 174.600 0.032 0.000 1.035 238 S CA 1.836 60.066 58.200 0.050 0.000 1.031 238 S CB -0.157 63.073 63.200 0.050 0.000 0.928 238 S HN 0.461 nan 8.310 nan 0.000 0.433 239 E N 0.393 120.602 120.200 0.014 0.000 2.204 239 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 239 E C 1.972 178.582 176.600 0.016 0.000 0.989 239 E CA 0.808 57.215 56.400 0.011 0.000 0.824 239 E CB -0.194 29.506 29.700 0.001 0.000 0.756 239 E HN 0.622 nan 8.360 nan 0.000 0.477 240 A N 0.118 122.950 122.820 0.019 0.000 2.238 240 A HA 0.254 4.574 4.320 -0.001 0.000 0.208 240 A C 1.746 179.353 177.584 0.038 0.000 1.177 240 A CA 0.773 52.827 52.037 0.030 0.000 0.804 240 A CB -0.234 18.789 19.000 0.039 0.000 0.823 240 A HN 0.322 nan 8.150 nan 0.000 0.482 241 G N -1.742 107.083 108.800 0.041 0.000 2.179 241 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 241 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 241 G C 0.992 175.929 174.900 0.063 0.000 0.977 241 G CA 0.579 45.709 45.100 0.049 0.000 0.641 241 G HN 0.631 nan 8.290 nan 0.000 0.533 242 V N 0.931 120.882 119.914 0.062 0.000 2.427 242 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 242 V C 2.922 179.065 176.094 0.081 0.000 1.051 242 V CA 2.249 64.588 62.300 0.064 0.000 1.048 242 V CB -0.483 31.374 31.823 0.058 0.000 0.666 242 V HN 0.509 nan 8.190 nan 0.000 0.456 243 L N -0.234 121.052 121.223 0.104 0.000 2.046 243 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 243 L C 2.409 179.411 176.870 0.220 0.000 1.077 243 L CA 1.598 56.549 54.840 0.185 0.000 0.747 243 L CB -0.846 41.348 42.059 0.225 0.000 0.896 243 L HN 0.349 nan 8.230 nan 0.000 0.432 244 D N 0.386 120.874 120.400 0.147 0.000 2.117 244 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 244 D C 2.182 178.572 176.300 0.150 0.000 0.987 244 D CA 1.172 55.250 54.000 0.131 0.000 0.829 244 D CB -0.068 40.783 40.800 0.086 0.000 0.961 244 D HN 0.317 nan 8.370 nan 0.000 0.460 245 K N 0.410 120.886 120.400 0.127 0.000 2.057 245 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 245 K C 2.390 179.085 176.600 0.158 0.000 1.049 245 K CA 0.592 56.948 56.287 0.116 0.000 0.931 245 K CB -0.160 32.388 32.500 0.079 0.000 0.714 245 K HN 0.155 nan 8.250 nan 0.000 0.440 246 L N 1.074 122.416 121.223 0.199 0.000 2.056 246 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 246 L C 2.661 179.899 176.870 0.613 0.000 1.078 246 L CA 1.210 56.238 54.840 0.314 0.000 0.749 246 L CB -0.378 41.714 42.059 0.055 0.000 0.901 246 L HN 0.207 nan 8.230 nan 0.000 0.433 247 K N 0.246 120.977 120.400 0.552 0.000 2.026 247 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 247 K C 1.913 178.732 176.600 0.366 0.000 1.048 247 K CA 1.483 57.999 56.287 0.382 0.000 0.929 247 K CB 0.025 32.535 32.500 0.017 0.000 0.713 247 K HN 0.291 nan 8.250 nan 0.000 0.439 248 N N 1.306 120.185 118.700 0.299 0.000 2.120 248 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 248 N C 1.628 177.264 175.510 0.209 0.000 1.024 248 N CA 1.082 54.314 53.050 0.303 0.000 0.852 248 N CB -0.195 38.425 38.487 0.221 0.000 1.003 248 N HN 0.284 nan 8.380 nan 0.000 0.424 249 K N -0.269 120.201 120.400 0.116 0.000 2.032 249 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 249 K C 1.437 177.880 176.600 -0.262 0.000 1.048 249 K CA 1.353 57.547 56.287 -0.156 0.000 0.927 249 K CB -0.131 32.174 32.500 -0.326 0.000 0.712 249 K HN 0.221 nan 8.250 nan 0.000 0.441 250 W N -1.295 120.154 121.300 0.249 0.000 2.996 250 W HA 0.114 4.773 4.660 -0.001 0.000 0.270 250 W C 1.839 178.362 176.519 0.007 0.000 1.280 250 W CA -0.736 56.685 57.345 0.127 0.000 1.549 250 W CB 0.161 29.690 29.460 0.116 0.000 1.079 250 W HN 0.165 nan 8.180 nan 0.000 0.629 251 W N -2.090 119.187 121.300 -0.039 0.000 2.728 251 W HA -0.009 4.650 4.660 -0.001 0.000 0.270 251 W C 1.309 177.569 176.519 -0.431 0.000 1.150 251 W CA 0.782 57.893 57.345 -0.390 0.000 1.518 251 W CB -0.490 28.284 29.460 -1.144 0.000 1.069 251 W HN -0.112 nan 8.180 nan 0.000 0.590 252 Y N -0.183 120.323 120.300 0.343 0.000 2.607 252 Y HA 0.062 4.612 4.550 -0.001 0.000 0.276 252 Y C 1.853 177.815 175.900 0.103 0.000 1.117 252 Y CA 0.029 58.244 58.100 0.191 0.000 1.273 252 Y CB -1.022 37.539 38.460 0.168 0.000 1.282 252 Y HN -0.251 nan 8.280 nan 0.000 0.514 253 D N 0.772 121.284 120.400 0.187 0.000 2.263 253 D HA -0.091 4.549 4.640 -0.001 0.000 0.208 253 D C 0.818 177.141 176.300 0.038 0.000 0.971 253 D CA 1.243 55.288 54.000 0.076 0.000 0.867 253 D CB -0.112 40.689 40.800 0.001 0.000 0.929 253 D HN 0.295 nan 8.370 nan 0.000 0.492 254 K N 0.356 120.785 120.400 0.049 0.000 2.576 254 K HA 0.273 4.592 4.320 -0.001 0.000 0.209 254 K C 0.597 177.219 176.600 0.037 0.000 1.049 254 K CA -0.324 55.981 56.287 0.031 0.000 1.140 254 K CB 1.233 33.756 32.500 0.039 0.000 0.871 254 K HN -0.062 nan 8.250 nan 0.000 0.479 255 G N 0.749 109.589 108.800 0.067 0.000 2.415 255 G HA2 0.047 4.007 3.960 -0.001 0.000 0.269 255 G HA3 0.047 4.007 3.960 -0.001 0.000 0.269 255 G C 0.051 174.966 174.900 0.025 0.000 1.209 255 G CA -0.303 44.832 45.100 0.058 0.000 0.835 255 G HN 0.272 nan 8.290 nan 0.000 0.534 256 E N 0.321 120.519 120.200 -0.004 0.000 2.562 256 E HA 0.118 4.467 4.350 -0.001 0.000 0.214 256 E C 0.227 176.828 176.600 0.001 0.000 0.979 256 E CA -0.223 56.174 56.400 -0.005 0.000 1.002 256 E CB 0.655 30.340 29.700 -0.025 0.000 1.048 256 E HN 0.429 nan 8.360 nan 0.000 0.488 257 c N 0.000 118.605 118.600 0.009 0.000 2.653 257 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 257 c CA 0.000 56.337 56.329 0.013 0.000 1.963 257 c CB 0.000 42.516 42.510 0.010 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568