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 3kfm_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 0.000 174.724 174.700 0.040 0.000 1.109 1 T CA 0.000 62.118 62.100 0.031 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 V N 2.213 122.168 119.914 0.068 0.000 2.435 2 V HA 0.521 4.641 4.120 -0.001 0.000 0.290 2 V C 0.149 176.284 176.094 0.069 0.000 1.030 2 V CA -0.804 61.532 62.300 0.061 0.000 0.881 2 V CB 1.824 33.686 31.823 0.064 0.000 0.983 2 V HN 0.779 nan 8.190 nan 0.000 0.445 3 V N 5.639 125.574 119.914 0.035 0.000 2.432 3 V HA 0.231 4.350 4.120 -0.001 0.000 0.271 3 V C 0.091 176.194 176.094 0.015 0.000 1.046 3 V CA -0.222 62.096 62.300 0.029 0.000 0.945 3 V CB 1.458 33.289 31.823 0.013 0.000 0.992 3 V HN 0.620 nan 8.190 nan 0.000 0.471 4 V N 4.799 124.731 119.914 0.030 0.000 2.311 4 V HA 0.267 4.386 4.120 -0.001 0.000 0.275 4 V C 0.494 176.560 176.094 -0.048 0.000 1.022 4 V CA -0.185 62.109 62.300 -0.010 0.000 0.830 4 V CB 1.625 33.458 31.823 0.017 0.000 1.012 4 V HN 0.936 nan 8.190 nan 0.000 0.452 5 T N 4.079 118.589 114.554 -0.073 0.000 2.897 5 T HA 0.562 4.912 4.350 -0.001 0.000 0.294 5 T C -0.076 174.539 174.700 -0.143 0.000 1.004 5 T CA 0.314 62.354 62.100 -0.100 0.000 1.106 5 T CB 1.114 69.931 68.868 -0.086 0.000 0.949 5 T HN 0.917 nan 8.240 nan 0.000 0.520 6 T N 3.151 117.594 114.554 -0.186 0.000 2.661 6 T HA 0.640 4.990 4.350 -0.001 0.000 0.305 6 T C -1.897 172.638 174.700 -0.275 0.000 1.441 6 T CA -0.644 61.315 62.100 -0.235 0.000 0.999 6 T CB 0.962 69.684 68.868 -0.244 0.000 1.650 6 T HN 0.661 nan 8.240 nan 0.000 0.489 7 I N 1.445 121.831 120.570 -0.307 0.000 2.802 7 I HA 0.516 4.685 4.170 -0.001 0.000 0.298 7 I C -0.836 175.138 176.117 -0.239 0.000 1.176 7 I CA -1.262 59.856 61.300 -0.303 0.000 1.025 7 I CB 2.048 39.760 38.000 -0.480 0.000 1.243 7 I HN 0.581 nan 8.210 nan 0.000 0.424 8 M N 5.036 124.527 119.600 -0.181 0.000 2.292 8 M HA 0.270 4.750 4.480 -0.001 0.000 0.342 8 M C -0.656 175.620 176.300 -0.041 0.000 1.538 8 M CA 0.342 55.560 55.300 -0.137 0.000 1.163 8 M CB -0.720 31.826 32.600 -0.090 0.000 1.823 8 M HN 0.407 nan 8.290 nan 0.000 0.462 9 E N 1.863 122.053 120.200 -0.016 0.000 2.349 9 E HA 0.341 4.691 4.350 -0.001 0.000 0.290 9 E C -1.391 175.240 176.600 0.052 0.000 0.901 9 E CA -0.118 56.334 56.400 0.085 0.000 0.800 9 E CB 1.216 31.022 29.700 0.178 0.000 1.303 9 E HN 0.523 nan 8.360 nan 0.000 0.397 10 S N 5.681 121.349 115.700 -0.054 0.000 2.548 10 S HA 0.293 4.762 4.470 -0.001 0.000 0.277 10 S C -1.880 172.215 174.600 -0.842 0.000 1.315 10 S CA -0.813 57.197 58.200 -0.318 0.000 1.050 10 S CB 0.978 64.096 63.200 -0.137 0.000 0.918 10 S HN 0.508 nan 8.310 nan 0.000 0.497 11 P HA 0.185 nan 4.420 nan 0.000 0.249 11 P C -0.156 176.659 177.300 -0.808 0.000 1.583 11 P CA -0.027 62.449 63.100 -1.039 0.000 0.988 11 P CB -0.066 30.926 31.700 -1.179 0.000 1.530 12 Y N -0.104 119.955 120.300 -0.401 0.000 2.176 12 Y HA 0.029 4.579 4.550 -0.001 0.000 0.291 12 Y C 1.447 177.161 175.900 -0.310 0.000 1.122 12 Y CA 0.892 58.843 58.100 -0.247 0.000 1.128 12 Y CB -0.290 38.088 38.460 -0.136 0.000 1.005 12 Y HN -0.250 nan 8.280 nan 0.000 0.509 13 V N 1.348 121.186 119.914 -0.127 0.000 2.686 13 V HA 0.437 4.556 4.120 -0.001 0.000 0.306 13 V C -0.575 175.389 176.094 -0.217 0.000 1.065 13 V CA -0.923 61.249 62.300 -0.213 0.000 0.894 13 V CB 1.832 33.506 31.823 -0.249 0.000 1.004 13 V HN 0.128 nan 8.190 nan 0.000 0.424 14 M N 3.172 122.648 119.600 -0.207 0.000 2.622 14 M HA 0.573 5.053 4.480 -0.001 0.000 0.276 14 M C -1.761 174.450 176.300 -0.147 0.000 1.265 14 M CA -0.701 54.498 55.300 -0.168 0.000 0.850 14 M CB 2.641 35.186 32.600 -0.092 0.000 1.720 14 M HN 0.452 nan 8.290 nan 0.000 0.465 15 Y N 1.536 121.825 120.300 -0.018 0.000 2.335 15 Y HA 0.322 4.872 4.550 -0.001 0.000 0.331 15 Y C 0.475 176.348 175.900 -0.045 0.000 1.094 15 Y CA -0.031 57.995 58.100 -0.124 0.000 1.253 15 Y CB 0.628 38.914 38.460 -0.290 0.000 1.203 15 Y HN 0.391 nan 8.280 nan 0.000 0.508 16 K N 1.608 122.071 120.400 0.105 0.000 2.180 16 K HA 0.082 4.401 4.320 -0.001 0.000 0.251 16 K C -0.079 176.648 176.600 0.212 0.000 1.014 16 K CA -0.860 55.468 56.287 0.068 0.000 0.913 16 K CB 0.458 32.829 32.500 -0.214 0.000 1.008 16 K HN 0.385 nan 8.250 nan 0.000 0.490 17 K N 2.352 122.874 120.400 0.203 0.000 2.395 17 K HA -0.085 4.235 4.320 -0.001 0.000 0.283 17 K C -0.903 175.879 176.600 0.303 0.000 1.068 17 K CA 0.496 56.915 56.287 0.220 0.000 1.039 17 K CB -0.474 32.131 32.500 0.174 0.000 0.924 17 K HN 0.548 nan 8.250 nan 0.000 0.468 18 N N 2.534 121.385 118.700 0.251 0.000 2.780 18 N HA -0.211 4.529 4.740 -0.001 0.000 0.247 18 N C -0.135 175.496 175.510 0.200 0.000 1.076 18 N CA 1.324 54.456 53.050 0.137 0.000 0.688 18 N CB -2.306 36.219 38.487 0.063 0.000 0.957 18 N HN 0.950 nan 8.380 nan 0.000 0.551 19 H N -0.440 118.773 119.070 0.238 0.000 2.472 19 H HA -0.253 4.303 4.556 -0.001 0.000 0.296 19 H C 1.728 177.182 175.328 0.209 0.000 1.120 19 H CA 1.654 57.887 56.048 0.309 0.000 1.250 19 H CB -0.014 29.812 29.762 0.108 0.000 1.366 19 H HN 0.744 nan 8.280 nan 0.000 0.524 20 E N 2.017 121.977 120.200 -0.400 0.000 2.114 20 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 20 E C 2.241 178.749 176.600 -0.154 0.000 1.008 20 E CA 2.009 58.232 56.400 -0.295 0.000 0.810 20 E CB -0.502 29.010 29.700 -0.313 0.000 0.739 20 E HN 0.874 nan 8.360 nan 0.000 0.456 21 M N -0.351 119.128 119.600 -0.201 0.000 2.460 21 M HA 0.107 4.587 4.480 -0.001 0.000 0.263 21 M C -0.015 176.038 176.300 -0.411 0.000 1.071 21 M CA 0.824 55.917 55.300 -0.344 0.000 1.096 21 M CB -0.331 31.968 32.600 -0.503 0.000 1.408 21 M HN -0.104 nan 8.290 nan 0.000 0.463 22 F N 2.228 122.159 119.950 -0.032 0.000 2.411 22 F HA 0.440 4.966 4.527 -0.001 0.000 0.324 22 F C 0.337 176.124 175.800 -0.021 0.000 1.086 22 F CA -1.005 56.986 58.000 -0.014 0.000 1.028 22 F CB 0.888 39.890 39.000 0.003 0.000 1.284 22 F HN 0.112 nan 8.300 nan 0.000 0.501 23 E N -0.053 120.262 120.200 0.192 0.000 2.272 23 E HA 0.613 4.963 4.350 -0.001 0.000 0.269 23 E C 0.198 176.848 176.600 0.083 0.000 0.877 23 E CA -0.862 55.596 56.400 0.097 0.000 0.755 23 E CB 1.879 31.613 29.700 0.057 0.000 1.192 23 E HN 0.792 nan 8.360 nan 0.000 0.422 24 G N 3.711 112.554 108.800 0.071 0.000 2.622 24 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.307 24 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.307 24 G C 0.619 175.592 174.900 0.121 0.000 1.226 24 G CA 0.655 45.804 45.100 0.082 0.000 0.997 24 G HN 0.627 nan 8.290 nan 0.000 0.551 25 N N 1.573 120.332 118.700 0.098 0.000 2.223 25 N HA -0.028 4.711 4.740 -0.001 0.000 0.185 25 N C 1.534 177.113 175.510 0.115 0.000 1.016 25 N CA 1.584 54.724 53.050 0.149 0.000 0.863 25 N CB -0.424 38.061 38.487 -0.003 0.000 0.983 25 N HN 0.526 nan 8.380 nan 0.000 0.429 26 D N 0.548 120.978 120.400 0.050 0.000 2.384 26 D HA -0.069 4.571 4.640 -0.001 0.000 0.222 26 D C 1.405 177.621 176.300 -0.139 0.000 0.976 26 D CA 0.592 54.595 54.000 0.004 0.000 0.915 26 D CB 0.036 40.905 40.800 0.115 0.000 0.896 26 D HN 0.382 nan 8.370 nan 0.000 0.523 27 K N -0.483 119.828 120.400 -0.147 0.000 2.167 27 K HA -0.042 4.278 4.320 -0.001 0.000 0.203 27 K C 0.153 176.486 176.600 -0.445 0.000 1.052 27 K CA 0.537 56.645 56.287 -0.297 0.000 0.956 27 K CB 0.225 32.447 32.500 -0.463 0.000 0.735 27 K HN 0.193 nan 8.250 nan 0.000 0.451 28 Y N 1.430 121.683 120.300 -0.077 0.000 2.419 28 Y HA 0.190 4.740 4.550 -0.001 0.000 0.328 28 Y C 0.139 175.956 175.900 -0.138 0.000 1.162 28 Y CA -1.160 56.853 58.100 -0.145 0.000 1.174 28 Y CB 1.127 39.484 38.460 -0.172 0.000 1.228 28 Y HN 0.030 nan 8.280 nan 0.000 0.473 29 E N 0.333 120.535 120.200 0.004 0.000 2.393 29 E HA 0.874 5.224 4.350 -0.001 0.000 0.273 29 E C -0.586 175.838 176.600 -0.292 0.000 0.918 29 E CA -1.209 55.171 56.400 -0.033 0.000 0.773 29 E CB 2.691 32.450 29.700 0.099 0.000 1.275 29 E HN 0.847 nan 8.360 nan 0.000 0.451 30 G N 0.252 108.664 108.800 -0.646 0.000 2.356 30 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.288 30 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.288 30 G C -0.751 173.378 174.900 -1.284 0.000 1.302 30 G CA -0.318 43.936 45.100 -1.410 0.000 0.887 30 G HN 0.569 nan 8.290 nan 0.000 0.521 31 Y N -0.047 119.474 120.300 -1.298 0.000 2.145 31 Y HA -0.072 4.477 4.550 -0.001 0.000 0.286 31 Y C 2.900 178.689 175.900 -0.186 0.000 1.145 31 Y CA 3.022 60.789 58.100 -0.554 0.000 1.148 31 Y CB -0.329 38.061 38.460 -0.116 0.000 0.981 31 Y HN 0.487 nan 8.280 nan 0.000 0.507 32 C N -1.169 118.175 119.300 0.073 0.000 2.468 32 C HA -0.012 4.448 4.460 -0.001 0.000 0.277 32 C C 2.730 177.637 174.990 -0.139 0.000 1.400 32 C CA 0.610 59.623 59.018 -0.009 0.000 1.770 32 C CB -1.042 26.711 27.740 0.022 0.000 1.905 32 C HN 0.474 nan 8.230 nan 0.000 0.519 33 V N 1.300 121.124 119.914 -0.150 0.000 2.307 33 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 33 V C 2.138 178.197 176.094 -0.058 0.000 1.045 33 V CA 2.194 64.440 62.300 -0.090 0.000 1.024 33 V CB -0.627 31.150 31.823 -0.076 0.000 0.651 33 V HN 0.418 nan 8.190 nan 0.000 0.449 34 D N -0.098 120.258 120.400 -0.075 0.000 2.104 34 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 34 D C 1.941 178.160 176.300 -0.135 0.000 0.994 34 D CA 1.153 55.133 54.000 -0.033 0.000 0.830 34 D CB -0.381 40.458 40.800 0.064 0.000 0.959 34 D HN 0.288 nan 8.370 nan 0.000 0.452 35 L N 0.974 122.040 121.223 -0.263 0.000 2.012 35 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 35 L C 2.143 178.869 176.870 -0.240 0.000 1.073 35 L CA 1.928 56.591 54.840 -0.296 0.000 0.748 35 L CB -0.993 40.825 42.059 -0.402 0.000 0.891 35 L HN 0.000 nan 8.230 nan 0.000 0.431 36 A N -1.729 120.940 122.820 -0.252 0.000 1.908 36 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 36 A C 2.539 179.880 177.584 -0.405 0.000 1.181 36 A CA 2.140 53.960 52.037 -0.361 0.000 0.627 36 A CB -1.225 17.565 19.000 -0.351 0.000 0.818 36 A HN 0.538 nan 8.150 nan 0.000 0.445 37 S N -0.855 114.743 115.700 -0.171 0.000 2.359 37 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 37 S C 2.009 176.575 174.600 -0.056 0.000 1.035 37 S CA 1.618 59.806 58.200 -0.021 0.000 1.018 37 S CB -0.357 62.890 63.200 0.079 0.000 0.876 37 S HN 0.589 nan 8.310 nan 0.000 0.448 38 E N 0.716 120.879 120.200 -0.061 0.000 2.072 38 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 38 E C 2.141 178.769 176.600 0.047 0.000 0.985 38 E CA 0.936 57.333 56.400 -0.006 0.000 0.801 38 E CB -0.356 29.351 29.700 0.013 0.000 0.750 38 E HN 0.578 nan 8.360 nan 0.000 0.452 39 I N 1.098 121.648 120.570 -0.034 0.000 2.202 39 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 39 I C 2.539 178.635 176.117 -0.035 0.000 1.091 39 I CA 0.998 62.283 61.300 -0.026 0.000 1.368 39 I CB -0.395 37.531 38.000 -0.124 0.000 1.058 39 I HN -0.005 nan 8.210 nan 0.000 0.410 40 A N 0.712 123.442 122.820 -0.150 0.000 1.940 40 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 40 A C 2.376 179.962 177.584 0.003 0.000 1.176 40 A CA 2.028 54.001 52.037 -0.106 0.000 0.631 40 A CB -0.544 18.318 19.000 -0.230 0.000 0.814 40 A HN 0.382 nan 8.150 nan 0.000 0.446 41 K N -1.406 118.989 120.400 -0.008 0.000 2.025 41 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 41 K C 2.052 178.618 176.600 -0.056 0.000 1.049 41 K CA 1.402 57.667 56.287 -0.037 0.000 0.933 41 K CB -0.344 32.098 32.500 -0.096 0.000 0.714 41 K HN 0.601 nan 8.250 nan 0.000 0.438 42 H N 0.745 119.803 119.070 -0.019 0.000 2.353 42 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 42 H C 2.047 177.367 175.328 -0.013 0.000 1.090 42 H CA 1.868 57.906 56.048 -0.016 0.000 1.327 42 H CB 0.013 29.761 29.762 -0.024 0.000 1.383 42 H HN 0.455 nan 8.280 nan 0.000 0.508 43 I N -3.088 117.544 120.570 0.103 0.000 3.883 43 I HA 0.295 4.465 4.170 -0.001 0.000 0.326 43 I C 0.970 177.108 176.117 0.036 0.000 1.283 43 I CA 0.602 61.934 61.300 0.054 0.000 1.161 43 I CB 0.357 38.372 38.000 0.026 0.000 1.012 43 I HN 0.142 nan 8.210 nan 0.000 0.421 44 G N 3.673 112.494 108.800 0.035 0.000 2.298 44 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.287 44 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.287 44 G C -0.153 174.772 174.900 0.041 0.000 1.075 44 G CA 0.554 45.673 45.100 0.032 0.000 0.960 44 G HN 0.795 nan 8.290 nan 0.000 0.502 45 I N -3.637 116.969 120.570 0.060 0.000 2.740 45 I HA 0.806 4.976 4.170 -0.001 0.000 0.303 45 I C 0.060 176.263 176.117 0.144 0.000 1.044 45 I CA -1.677 59.671 61.300 0.081 0.000 1.064 45 I CB 1.695 39.736 38.000 0.068 0.000 1.249 45 I HN -0.067 nan 8.210 nan 0.000 0.433 46 K N 3.327 123.796 120.400 0.115 0.000 2.143 46 K HA 0.498 4.817 4.320 -0.001 0.000 0.272 46 K C -1.433 175.267 176.600 0.167 0.000 1.001 46 K CA -0.484 55.868 56.287 0.109 0.000 0.915 46 K CB 1.321 33.839 32.500 0.028 0.000 1.047 46 K HN 0.677 nan 8.250 nan 0.000 0.458 47 Y N -0.822 119.478 120.300 -0.001 0.000 2.597 47 Y HA 0.642 5.191 4.550 -0.001 0.000 0.340 47 Y C -1.340 174.560 175.900 0.001 0.000 1.097 47 Y CA -1.495 56.601 58.100 -0.006 0.000 1.037 47 Y CB 1.473 39.923 38.460 -0.017 0.000 1.305 47 Y HN 0.338 nan 8.280 nan 0.000 0.463 48 K N 2.708 123.156 120.400 0.080 0.000 2.471 48 K HA 0.556 4.876 4.320 -0.001 0.000 0.252 48 K C -1.810 174.844 176.600 0.089 0.000 0.938 48 K CA -0.561 55.733 56.287 0.012 0.000 0.796 48 K CB 1.279 33.783 32.500 0.007 0.000 1.161 48 K HN 0.850 nan 8.250 nan 0.000 0.425 49 I N 3.621 124.238 120.570 0.077 0.000 2.452 49 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 49 I C -0.149 175.955 176.117 -0.021 0.000 1.079 49 I CA -0.297 61.009 61.300 0.009 0.000 1.387 49 I CB 1.137 39.101 38.000 -0.060 0.000 1.404 49 I HN 0.696 nan 8.210 nan 0.000 0.522 50 A N 8.263 131.048 122.820 -0.058 0.000 2.311 50 A HA 0.577 4.896 4.320 -0.001 0.000 0.306 50 A C -0.358 177.164 177.584 -0.103 0.000 1.189 50 A CA -0.649 51.362 52.037 -0.044 0.000 0.791 50 A CB 0.598 19.592 19.000 -0.010 0.000 1.172 50 A HN 0.504 nan 8.150 nan 0.000 0.481 51 I N 2.684 123.186 120.570 -0.114 0.000 2.598 51 I HA -0.003 4.167 4.170 -0.001 0.000 0.284 51 I C 1.030 177.100 176.117 -0.078 0.000 1.140 51 I CA 0.071 61.287 61.300 -0.140 0.000 1.420 51 I CB 0.837 38.776 38.000 -0.102 0.000 1.387 51 I HN 0.404 nan 8.210 nan 0.000 0.553 52 V N 10.590 130.441 119.914 -0.104 0.000 2.506 52 V HA -0.027 4.093 4.120 -0.001 0.000 0.296 52 V C -1.060 175.014 176.094 -0.033 0.000 1.004 52 V CA -0.513 61.745 62.300 -0.070 0.000 1.150 52 V CB 0.502 32.264 31.823 -0.101 0.000 0.911 52 V HN 0.659 nan 8.190 nan 0.000 0.476 53 P HA -0.176 nan 4.420 nan 0.000 0.216 53 P C 0.982 178.292 177.300 0.015 0.000 1.154 53 P CA 1.806 64.914 63.100 0.013 0.000 0.865 53 P CB 0.056 31.768 31.700 0.020 0.000 0.789 54 D N -2.028 118.380 120.400 0.014 0.000 2.340 54 D HA 0.076 4.716 4.640 -0.001 0.000 0.220 54 D C 1.166 177.477 176.300 0.018 0.000 1.039 54 D CA 0.546 54.559 54.000 0.022 0.000 0.866 54 D CB -1.167 39.653 40.800 0.032 0.000 0.913 54 D HN 0.174 nan 8.370 nan 0.000 0.523 55 G N 0.461 109.258 108.800 -0.005 0.000 2.305 55 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.287 55 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.287 55 G C -0.044 174.853 174.900 -0.005 0.000 1.036 55 G CA 0.582 45.672 45.100 -0.017 0.000 0.887 55 G HN 0.510 nan 8.290 nan 0.000 0.505 56 K N -2.162 118.225 120.400 -0.022 0.000 2.395 56 K HA 0.641 4.961 4.320 -0.001 0.000 0.245 56 K C 0.396 176.980 176.600 -0.026 0.000 1.017 56 K CA -1.119 55.199 56.287 0.052 0.000 0.852 56 K CB 1.241 33.795 32.500 0.091 0.000 1.311 56 K HN -0.020 nan 8.250 nan 0.000 0.452 57 Y N -0.100 120.231 120.300 0.051 0.000 2.314 57 Y HA 0.234 4.784 4.550 -0.001 0.000 0.294 57 Y C 0.902 176.860 175.900 0.097 0.000 1.139 57 Y CA 0.588 58.719 58.100 0.052 0.000 1.162 57 Y CB 0.996 39.483 38.460 0.045 0.000 1.121 57 Y HN 0.759 nan 8.280 nan 0.000 0.529 58 G N -0.254 108.726 108.800 0.299 0.000 2.040 58 G HA2 0.486 4.445 3.960 -0.001 0.000 0.195 58 G HA3 0.486 4.445 3.960 -0.001 0.000 0.195 58 G C -1.616 173.506 174.900 0.370 0.000 2.245 58 G CA -0.304 44.999 45.100 0.338 0.000 0.911 58 G HN 0.383 nan 8.290 nan 0.000 0.566 59 A N 2.375 125.329 122.820 0.224 0.000 2.469 59 A HA 0.947 5.267 4.320 -0.001 0.000 0.299 59 A C -0.187 177.108 177.584 -0.482 0.000 1.098 59 A CA -0.917 51.080 52.037 -0.067 0.000 0.737 59 A CB 1.802 20.767 19.000 -0.057 0.000 1.312 59 A HN 0.815 nan 8.150 nan 0.000 0.414 60 R N 1.451 121.296 120.500 -1.092 0.000 2.255 60 R HA 0.207 4.546 4.340 -0.001 0.000 0.326 60 R C -0.981 174.991 176.300 -0.548 0.000 0.986 60 R CA -0.529 54.825 56.100 -1.243 0.000 0.847 60 R CB 0.685 29.843 30.300 -1.903 0.000 1.111 60 R HN 0.871 nan 8.270 nan 0.000 0.452 61 D N 3.288 123.486 120.400 -0.337 0.000 2.493 61 D HA -0.049 4.590 4.640 -0.001 0.000 0.240 61 D C 0.688 176.890 176.300 -0.163 0.000 1.142 61 D CA 0.366 54.255 54.000 -0.185 0.000 0.872 61 D CB 1.459 42.192 40.800 -0.112 0.000 1.173 61 D HN 0.689 nan 8.370 nan 0.000 0.467 62 A N 4.412 127.161 122.820 -0.118 0.000 1.969 62 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 62 A C 1.608 179.156 177.584 -0.060 0.000 1.169 62 A CA 1.175 53.158 52.037 -0.089 0.000 0.635 62 A CB 0.075 19.035 19.000 -0.066 0.000 0.810 62 A HN 0.586 nan 8.150 nan 0.000 0.445 63 D N -0.735 119.635 120.400 -0.051 0.000 2.214 63 D HA -0.062 4.577 4.640 -0.001 0.000 0.217 63 D C 2.294 178.576 176.300 -0.029 0.000 0.973 63 D CA 2.209 56.189 54.000 -0.033 0.000 0.880 63 D CB -0.902 39.882 40.800 -0.026 0.000 1.031 63 D HN 0.535 nan 8.370 nan 0.000 0.468 64 T N -1.225 113.308 114.554 -0.035 0.000 3.055 64 T HA -0.004 4.346 4.350 -0.001 0.000 0.265 64 T C 0.977 175.667 174.700 -0.017 0.000 1.111 64 T CA 0.562 62.646 62.100 -0.025 0.000 1.118 64 T CB -0.059 68.792 68.868 -0.029 0.000 0.909 64 T HN 0.134 nan 8.240 nan 0.000 0.501 65 K N 0.055 120.432 120.400 -0.039 0.000 3.349 65 K HA -0.147 4.172 4.320 -0.001 0.000 0.310 65 K C -0.270 176.344 176.600 0.023 0.000 1.267 65 K CA 0.634 56.903 56.287 -0.030 0.000 0.920 65 K CB -2.026 30.491 32.500 0.028 0.000 1.240 65 K HN 0.544 nan 8.250 nan 0.000 0.453 66 I N 0.506 121.085 120.570 0.015 0.000 2.519 66 I HA 0.088 4.258 4.170 -0.001 0.000 0.287 66 I C 0.528 176.705 176.117 0.101 0.000 1.047 66 I CA -0.316 61.066 61.300 0.137 0.000 1.381 66 I CB 0.386 38.407 38.000 0.034 0.000 1.417 66 I HN -0.005 nan 8.210 nan 0.000 0.540 67 W N 6.003 127.489 121.300 0.311 0.000 2.338 67 W HA 0.237 4.896 4.660 -0.001 0.000 0.307 67 W C 0.398 177.046 176.519 0.215 0.000 1.167 67 W CA -0.263 57.201 57.345 0.199 0.000 1.208 67 W CB 0.630 30.133 29.460 0.073 0.000 1.228 67 W HN 0.501 nan 8.180 nan 0.000 0.499 68 N N 1.788 120.669 118.700 0.303 0.000 2.566 68 N HA 0.743 5.482 4.740 -0.001 0.000 0.299 68 N C 0.858 176.493 175.510 0.209 0.000 1.277 68 N CA 0.151 53.329 53.050 0.214 0.000 0.965 68 N CB -0.455 38.100 38.487 0.115 0.000 1.142 68 N HN 0.645 nan 8.380 nan 0.000 0.596 69 G N -0.649 108.227 108.800 0.128 0.000 2.578 69 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.284 69 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.284 69 G C 0.724 175.652 174.900 0.047 0.000 1.283 69 G CA 0.798 45.943 45.100 0.074 0.000 0.944 69 G HN 0.668 nan 8.290 nan 0.000 0.558 70 M N -0.784 118.809 119.600 -0.013 0.000 2.117 70 M HA -0.094 4.386 4.480 -0.001 0.000 0.262 70 M C 2.844 179.120 176.300 -0.040 0.000 1.065 70 M CA 1.946 57.214 55.300 -0.053 0.000 1.114 70 M CB -0.531 32.002 32.600 -0.112 0.000 1.361 70 M HN 0.372 nan 8.290 nan 0.000 0.408 71 V N 0.368 120.281 119.914 -0.001 0.000 2.287 71 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 71 V C 2.587 178.620 176.094 -0.101 0.000 1.053 71 V CA 2.253 64.501 62.300 -0.088 0.000 1.027 71 V CB -1.775 30.020 31.823 -0.048 0.000 0.646 71 V HN 0.643 nan 8.190 nan 0.000 0.447 72 G N -0.192 108.656 108.800 0.079 0.000 2.529 72 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 72 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 72 G C 1.433 176.376 174.900 0.072 0.000 1.177 72 G CA 0.983 46.174 45.100 0.152 0.000 0.773 72 G HN 0.513 nan 8.290 nan 0.000 0.573 73 E N 0.424 120.657 120.200 0.054 0.000 2.118 73 E HA -0.091 4.259 4.350 -0.001 0.000 0.195 73 E C 2.692 179.270 176.600 -0.036 0.000 0.992 73 E CA 0.606 57.025 56.400 0.032 0.000 0.804 73 E CB -0.297 29.404 29.700 0.000 0.000 0.741 73 E HN 0.493 nan 8.360 nan 0.000 0.458 74 L N 0.122 121.277 121.223 -0.114 0.000 1.988 74 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 74 L C 2.627 179.362 176.870 -0.224 0.000 1.071 74 L CA 0.780 55.520 54.840 -0.166 0.000 0.744 74 L CB -0.716 41.212 42.059 -0.219 0.000 0.893 74 L HN -0.030 nan 8.230 nan 0.000 0.433 75 V N -0.781 118.910 119.914 -0.371 0.000 2.332 75 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 75 V C 1.855 177.646 176.094 -0.504 0.000 1.055 75 V CA 1.919 63.881 62.300 -0.563 0.000 1.038 75 V CB -0.647 30.637 31.823 -0.898 0.000 0.651 75 V HN 0.396 nan 8.190 nan 0.000 0.450 76 Y N -0.100 120.179 120.300 -0.035 0.000 2.461 76 Y HA 0.427 4.976 4.550 -0.001 0.000 0.277 76 Y C 1.745 177.634 175.900 -0.019 0.000 1.182 76 Y CA 0.325 58.418 58.100 -0.012 0.000 1.276 76 Y CB -0.030 38.439 38.460 0.014 0.000 1.087 76 Y HN 0.334 nan 8.280 nan 0.000 0.519 77 G N 0.652 109.468 108.800 0.026 0.000 2.176 77 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.252 77 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.252 77 G C 1.057 175.972 174.900 0.024 0.000 1.024 77 G CA 0.308 45.414 45.100 0.010 0.000 0.755 77 G HN 0.283 nan 8.290 nan 0.000 0.507 78 K N -0.589 119.831 120.400 0.033 0.000 2.262 78 K HA 0.509 4.829 4.320 -0.001 0.000 0.200 78 K C 1.212 177.816 176.600 0.006 0.000 1.049 78 K CA 1.227 57.531 56.287 0.029 0.000 0.979 78 K CB 0.465 32.993 32.500 0.048 0.000 0.773 78 K HN 1.085 nan 8.250 nan 0.000 0.474 79 A N 0.603 123.414 122.820 -0.014 0.000 2.515 79 A HA 0.446 4.765 4.320 -0.001 0.000 0.296 79 A C 0.182 177.740 177.584 -0.043 0.000 1.094 79 A CA -0.553 51.468 52.037 -0.027 0.000 0.718 79 A CB 1.538 20.516 19.000 -0.037 0.000 1.307 79 A HN 0.005 nan 8.150 nan 0.000 0.408 80 E N -0.275 119.902 120.200 -0.038 0.000 2.276 80 E HA 0.195 4.545 4.350 -0.001 0.000 0.193 80 E C -0.213 176.347 176.600 -0.066 0.000 0.983 80 E CA 0.689 57.060 56.400 -0.047 0.000 0.861 80 E CB 0.625 30.308 29.700 -0.028 0.000 0.817 80 E HN 0.568 nan 8.360 nan 0.000 0.485 81 I N -0.683 119.845 120.570 -0.069 0.000 2.722 81 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 81 I C -1.999 174.062 176.117 -0.093 0.000 1.267 81 I CA -0.782 60.467 61.300 -0.086 0.000 1.036 81 I CB 1.877 39.826 38.000 -0.084 0.000 1.281 81 I HN -0.197 nan 8.210 nan 0.000 0.423 82 A N 8.343 131.104 122.820 -0.098 0.000 2.258 82 A HA 0.782 5.101 4.320 -0.001 0.000 0.316 82 A C -0.876 176.669 177.584 -0.066 0.000 1.279 82 A CA -0.449 51.532 52.037 -0.092 0.000 0.876 82 A CB 0.458 19.400 19.000 -0.096 0.000 1.170 82 A HN 0.633 nan 8.150 nan 0.000 0.520 83 I N 2.601 123.111 120.570 -0.100 0.000 2.437 83 I HA 0.611 4.781 4.170 -0.001 0.000 0.279 83 I C 0.176 176.224 176.117 -0.115 0.000 1.028 83 I CA 0.052 61.277 61.300 -0.125 0.000 1.142 83 I CB 1.325 39.205 38.000 -0.199 0.000 1.266 83 I HN 0.784 nan 8.210 nan 0.000 0.461 84 A N 7.485 130.282 122.820 -0.039 0.000 2.586 84 A HA 0.674 4.993 4.320 -0.001 0.000 0.291 84 A C -2.822 174.685 177.584 -0.129 0.000 1.062 84 A CA -0.964 51.014 52.037 -0.099 0.000 0.666 84 A CB 1.384 20.296 19.000 -0.147 0.000 1.281 84 A HN 0.354 nan 8.150 nan 0.000 0.421 85 P HA 0.249 nan 4.420 nan 0.000 0.231 85 P C -0.714 176.080 177.300 -0.842 0.000 1.756 85 P CA 0.223 62.472 63.100 -1.417 0.000 0.990 85 P CB -0.430 30.087 31.700 -1.972 0.000 1.973 86 L N 2.050 123.145 121.223 -0.215 0.000 2.255 86 L HA 0.317 4.657 4.340 -0.001 0.000 0.289 86 L C 0.047 177.035 176.870 0.197 0.000 1.046 86 L CA 0.067 55.005 54.840 0.163 0.000 0.816 86 L CB 0.705 42.965 42.059 0.334 0.000 1.197 86 L HN -0.063 nan 8.230 nan 0.000 0.427 87 T N 6.430 121.070 114.554 0.144 0.000 2.834 87 T HA 0.304 4.653 4.350 -0.001 0.000 0.298 87 T C 0.638 175.212 174.700 -0.211 0.000 0.966 87 T CA -0.018 62.103 62.100 0.035 0.000 1.141 87 T CB -0.041 68.825 68.868 -0.005 0.000 0.905 87 T HN 0.410 nan 8.240 nan 0.000 0.535 88 I N 4.823 125.066 120.570 -0.544 0.000 2.578 88 I HA 0.128 4.297 4.170 -0.001 0.000 0.286 88 I C 1.154 177.044 176.117 -0.377 0.000 1.126 88 I CA 0.105 60.855 61.300 -0.915 0.000 1.380 88 I CB -0.337 37.132 38.000 -0.885 0.000 1.408 88 I HN 0.696 nan 8.210 nan 0.000 0.532 89 T N 2.730 117.180 114.554 -0.173 0.000 2.906 89 T HA 0.358 4.707 4.350 -0.001 0.000 0.295 89 T C 0.456 175.201 174.700 0.075 0.000 1.061 89 T CA -0.933 61.160 62.100 -0.012 0.000 1.000 89 T CB 2.080 70.981 68.868 0.055 0.000 1.103 89 T HN 0.409 nan 8.240 nan 0.000 0.486 90 L N 3.085 124.340 121.223 0.053 0.000 1.970 90 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 90 L C 2.776 179.712 176.870 0.111 0.000 1.071 90 L CA 2.645 57.525 54.840 0.066 0.000 0.751 90 L CB -0.933 41.149 42.059 0.038 0.000 0.889 90 L HN 0.803 nan 8.230 nan 0.000 0.432 91 V N -1.641 118.357 119.914 0.139 0.000 2.317 91 V HA -0.342 3.778 4.120 -0.001 0.000 0.251 91 V C 2.581 178.823 176.094 0.246 0.000 1.065 91 V CA 2.333 64.767 62.300 0.223 0.000 1.049 91 V CB -1.141 30.844 31.823 0.270 0.000 0.651 91 V HN 0.563 nan 8.190 nan 0.000 0.450 92 R N 0.245 120.883 120.500 0.229 0.000 2.066 92 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 92 R C 2.479 178.777 176.300 -0.002 0.000 1.131 92 R CA 1.696 57.853 56.100 0.095 0.000 0.955 92 R CB -0.421 30.072 30.300 0.322 0.000 0.851 92 R HN 0.662 nan 8.270 nan 0.000 0.432 93 E N 1.258 121.566 120.200 0.180 0.000 2.204 93 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 93 E C 1.363 177.963 176.600 0.000 0.000 0.990 93 E CA 1.301 57.782 56.400 0.134 0.000 0.821 93 E CB 0.095 29.916 29.700 0.202 0.000 0.750 93 E HN 0.313 nan 8.360 nan 0.000 0.477 94 E N -0.730 119.469 120.200 -0.000 0.000 2.265 94 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 94 E C 1.828 178.364 176.600 -0.108 0.000 0.996 94 E CA 1.343 57.729 56.400 -0.023 0.000 0.832 94 E CB 0.209 29.931 29.700 0.036 0.000 0.756 94 E HN 0.413 nan 8.360 nan 0.000 0.491 95 V N -1.784 117.986 119.914 -0.240 0.000 3.570 95 V HA 0.252 4.371 4.120 -0.001 0.000 0.257 95 V C 0.801 176.653 176.094 -0.403 0.000 1.272 95 V CA -0.227 61.836 62.300 -0.396 0.000 1.079 95 V CB -0.194 31.156 31.823 -0.789 0.000 0.829 95 V HN 0.115 nan 8.190 nan 0.000 0.454 96 I N -2.483 117.857 120.570 -0.382 0.000 3.145 96 I HA 0.718 4.887 4.170 -0.001 0.000 0.313 96 I C -1.583 174.349 176.117 -0.309 0.000 1.122 96 I CA -0.873 60.198 61.300 -0.381 0.000 0.987 96 I CB 2.150 39.846 38.000 -0.506 0.000 1.236 96 I HN -0.192 nan 8.210 nan 0.000 0.453 97 D N 2.177 122.410 120.400 -0.278 0.000 2.198 97 D HA 0.463 5.103 4.640 -0.001 0.000 0.245 97 D C -1.233 174.936 176.300 -0.219 0.000 1.079 97 D CA 0.237 54.134 54.000 -0.172 0.000 0.854 97 D CB 1.761 42.501 40.800 -0.101 0.000 1.148 97 D HN 0.246 nan 8.370 nan 0.000 0.456 98 F N 1.044 120.974 119.950 -0.032 0.000 2.443 98 F HA 0.189 4.715 4.527 -0.001 0.000 0.335 98 F C 1.303 177.106 175.800 0.004 0.000 1.104 98 F CA -0.774 57.223 58.000 -0.006 0.000 1.013 98 F CB 1.338 40.335 39.000 -0.005 0.000 1.136 98 F HN 0.134 nan 8.300 nan 0.000 0.470 99 S N 3.115 118.968 115.700 0.256 0.000 2.617 99 S HA 0.297 4.767 4.470 -0.001 0.000 0.259 99 S C 0.110 174.800 174.600 0.150 0.000 1.301 99 S CA -1.027 57.272 58.200 0.165 0.000 0.984 99 S CB 0.488 63.779 63.200 0.151 0.000 0.954 99 S HN 0.386 nan 8.310 nan 0.000 0.572 100 K N 1.501 121.953 120.400 0.087 0.000 2.494 100 K HA 0.178 4.498 4.320 -0.001 0.000 0.273 100 K C -2.479 174.153 176.600 0.053 0.000 0.970 100 K CA -1.479 54.834 56.287 0.044 0.000 0.963 100 K CB -0.788 31.728 32.500 0.027 0.000 0.913 100 K HN 0.490 nan 8.250 nan 0.000 0.502 101 P HA -0.031 nan 4.420 nan 0.000 0.264 101 P C 0.260 177.552 177.300 -0.014 0.000 1.193 101 P CA 0.179 63.202 63.100 -0.128 0.000 0.763 101 P CB 0.002 31.578 31.700 -0.206 0.000 0.810 102 F N 1.385 121.376 119.950 0.068 0.000 2.776 102 F HA 0.451 4.978 4.527 -0.001 0.000 0.300 102 F C 0.550 176.414 175.800 0.107 0.000 1.116 102 F CA -0.144 57.920 58.000 0.107 0.000 1.375 102 F CB 0.015 39.119 39.000 0.174 0.000 1.109 102 F HN 0.107 nan 8.300 nan 0.000 0.585 103 M N 0.472 119.883 119.600 -0.314 0.000 2.365 103 M HA 0.486 4.965 4.480 -0.001 0.000 0.287 103 M C -1.491 174.559 176.300 -0.416 0.000 1.154 103 M CA -0.289 54.846 55.300 -0.276 0.000 0.941 103 M CB 2.076 34.539 32.600 -0.229 0.000 1.704 103 M HN -0.107 nan 8.290 nan 0.000 0.479 104 S N 4.503 120.012 115.700 -0.317 0.000 2.509 104 S HA 0.920 5.389 4.470 -0.001 0.000 0.297 104 S C -1.103 173.287 174.600 -0.349 0.000 1.118 104 S CA -0.747 57.262 58.200 -0.319 0.000 1.074 104 S CB 1.304 64.380 63.200 -0.206 0.000 1.038 104 S HN 0.609 nan 8.310 nan 0.000 0.498 105 L N -0.277 120.724 121.223 -0.371 0.000 2.963 105 L HA 1.079 5.419 4.340 -0.001 0.000 0.273 105 L C -0.395 176.302 176.870 -0.287 0.000 1.078 105 L CA -0.788 53.855 54.840 -0.329 0.000 0.970 105 L CB 0.905 42.705 42.059 -0.433 0.000 1.564 105 L HN 0.745 nan 8.230 nan 0.000 0.381 106 G N -0.492 108.158 108.800 -0.250 0.000 2.677 106 G HA2 0.657 4.616 3.960 -0.001 0.000 0.291 106 G HA3 0.657 4.616 3.960 -0.001 0.000 0.291 106 G C -1.440 173.303 174.900 -0.263 0.000 1.435 106 G CA -0.925 44.014 45.100 -0.269 0.000 0.826 106 G HN 0.744 nan 8.290 nan 0.000 0.491 107 I N 1.452 121.806 120.570 -0.360 0.000 2.692 107 I HA 0.359 4.529 4.170 -0.001 0.000 0.284 107 I C 0.913 176.905 176.117 -0.209 0.000 1.159 107 I CA 0.293 61.401 61.300 -0.320 0.000 1.423 107 I CB 1.215 38.911 38.000 -0.508 0.000 1.380 107 I HN 0.602 nan 8.210 nan 0.000 0.580 108 S N 5.886 121.510 115.700 -0.127 0.000 2.697 108 S HA 0.710 5.179 4.470 -0.001 0.000 0.289 108 S C -0.779 173.794 174.600 -0.045 0.000 1.149 108 S CA -0.973 57.186 58.200 -0.068 0.000 0.850 108 S CB 1.701 64.878 63.200 -0.039 0.000 1.151 108 S HN 0.403 nan 8.310 nan 0.000 0.491 109 I N 1.595 122.153 120.570 -0.019 0.000 2.339 109 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 109 I C -0.302 175.821 176.117 0.011 0.000 0.994 109 I CA -0.445 60.845 61.300 -0.017 0.000 1.191 109 I CB 1.629 39.616 38.000 -0.023 0.000 1.343 109 I HN 0.626 nan 8.210 nan 0.000 0.458 110 M N 8.616 128.239 119.600 0.038 0.000 2.180 110 M HA 0.596 5.076 4.480 -0.001 0.000 0.350 110 M C -0.946 175.399 176.300 0.074 0.000 1.125 110 M CA -0.493 54.861 55.300 0.090 0.000 1.031 110 M CB 1.129 33.840 32.600 0.186 0.000 1.623 110 M HN 0.607 nan 8.290 nan 0.000 0.451 111 I N 1.032 121.636 120.570 0.057 0.000 2.957 111 I HA 0.609 4.778 4.170 -0.001 0.000 0.310 111 I C -0.936 175.217 176.117 0.060 0.000 1.063 111 I CA -1.140 60.186 61.300 0.044 0.000 1.033 111 I CB 1.817 39.826 38.000 0.016 0.000 1.230 111 I HN 0.661 nan 8.210 nan 0.000 0.447 112 K N 2.632 123.067 120.400 0.059 0.000 2.298 112 K HA 0.261 4.581 4.320 -0.001 0.000 0.280 112 K C -0.397 176.226 176.600 0.039 0.000 1.032 112 K CA -0.438 55.883 56.287 0.055 0.000 0.958 112 K CB 0.760 33.297 32.500 0.060 0.000 0.978 112 K HN 0.562 nan 8.250 nan 0.000 0.472 113 K N 2.041 122.461 120.400 0.034 0.000 2.466 113 K HA -0.057 4.263 4.320 -0.001 0.000 0.278 113 K C 0.651 177.265 176.600 0.023 0.000 1.048 113 K CA 1.252 57.555 56.287 0.027 0.000 1.088 113 K CB 0.263 32.778 32.500 0.024 0.000 0.884 113 K HN 0.976 nan 8.250 nan 0.000 0.478 114 G N 2.360 111.171 108.800 0.018 0.000 2.231 114 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.206 114 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.206 114 G C 0.150 175.058 174.900 0.013 0.000 0.996 114 G CA -0.312 44.797 45.100 0.015 0.000 0.645 114 G HN 0.561 nan 8.290 nan 0.000 0.498 115 T N 3.978 118.540 114.554 0.014 0.000 2.834 115 T HA 0.462 4.811 4.350 -0.001 0.000 0.298 115 T C -1.734 172.965 174.700 -0.002 0.000 0.966 115 T CA -0.061 62.044 62.100 0.008 0.000 1.141 115 T CB 1.692 70.565 68.868 0.009 0.000 0.905 115 T HN 0.180 nan 8.240 nan 0.000 0.535 116 P HA 0.286 nan 4.420 nan 0.000 0.226 116 P C -0.853 176.432 177.300 -0.024 0.000 1.783 116 P CA -0.084 63.010 63.100 -0.011 0.000 0.980 116 P CB -0.272 31.423 31.700 -0.009 0.000 1.967 117 I N 1.087 121.640 120.570 -0.028 0.000 2.569 117 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 117 I C 0.835 176.932 176.117 -0.035 0.000 1.088 117 I CA -0.595 60.677 61.300 -0.046 0.000 1.047 117 I CB 2.428 40.386 38.000 -0.071 0.000 1.237 117 I HN 0.044 nan 8.210 nan 0.000 0.421 118 E N 2.810 122.989 120.200 -0.035 0.000 2.641 118 E HA 0.147 4.497 4.350 -0.001 0.000 0.224 118 E C -0.243 176.344 176.600 -0.022 0.000 0.951 118 E CA -0.005 56.382 56.400 -0.022 0.000 1.102 118 E CB 1.108 30.798 29.700 -0.016 0.000 1.091 118 E HN 0.671 nan 8.360 nan 0.000 0.507 119 S N -1.428 114.251 115.700 -0.035 0.000 2.578 119 S HA 0.536 5.005 4.470 -0.001 0.000 0.272 119 S C 0.680 175.256 174.600 -0.040 0.000 1.145 119 S CA -0.353 57.834 58.200 -0.022 0.000 0.835 119 S CB 1.193 64.385 63.200 -0.014 0.000 1.104 119 S HN -0.023 nan 8.310 nan 0.000 0.458 120 A N 1.229 124.059 122.820 0.017 0.000 1.903 120 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 120 A C 1.887 179.450 177.584 -0.036 0.000 1.191 120 A CA 2.210 54.272 52.037 0.043 0.000 0.638 120 A CB -1.293 17.878 19.000 0.284 0.000 0.823 120 A HN 0.972 nan 8.150 nan 0.000 0.451 121 E N -0.698 119.481 120.200 -0.034 0.000 2.204 121 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 121 E C 1.125 177.681 176.600 -0.073 0.000 0.990 121 E CA 1.211 57.576 56.400 -0.058 0.000 0.821 121 E CB -0.097 29.573 29.700 -0.051 0.000 0.750 121 E HN 0.578 nan 8.360 nan 0.000 0.477 122 D N 0.109 120.460 120.400 -0.081 0.000 2.149 122 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 122 D C 1.989 178.201 176.300 -0.147 0.000 0.972 122 D CA 0.618 54.563 54.000 -0.092 0.000 0.835 122 D CB -0.089 40.664 40.800 -0.078 0.000 0.966 122 D HN 0.225 nan 8.370 nan 0.000 0.476 123 L N 0.497 121.575 121.223 -0.242 0.000 2.056 123 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 123 L C 2.437 179.075 176.870 -0.386 0.000 1.078 123 L CA 1.142 55.699 54.840 -0.472 0.000 0.749 123 L CB -0.384 41.142 42.059 -0.888 0.000 0.901 123 L HN -0.020 nan 8.230 nan 0.000 0.433 124 A N 0.928 123.608 122.820 -0.234 0.000 1.969 124 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 124 A C 2.134 179.700 177.584 -0.031 0.000 1.169 124 A CA 1.581 53.577 52.037 -0.067 0.000 0.635 124 A CB -0.402 18.595 19.000 -0.005 0.000 0.810 124 A HN 0.535 nan 8.150 nan 0.000 0.445 125 K N -0.403 119.966 120.400 -0.053 0.000 2.487 125 K HA 0.065 4.385 4.320 -0.001 0.000 0.192 125 K C 0.097 176.682 176.600 -0.026 0.000 1.027 125 K CA 0.376 56.645 56.287 -0.030 0.000 1.054 125 K CB -0.116 32.364 32.500 -0.032 0.000 0.824 125 K HN 0.626 nan 8.250 nan 0.000 0.510 126 Q N -0.743 119.034 119.800 -0.038 0.000 2.553 126 Q HA 0.319 4.659 4.340 -0.001 0.000 0.293 126 Q C 0.038 176.017 176.000 -0.036 0.000 1.038 126 Q CA -0.803 54.983 55.803 -0.028 0.000 0.777 126 Q CB 1.574 30.293 28.738 -0.032 0.000 1.487 126 Q HN 0.049 nan 8.270 nan 0.000 0.426 127 T N -4.249 110.294 114.554 -0.018 0.000 2.986 127 T HA 0.151 4.500 4.350 -0.001 0.000 0.264 127 T C 1.055 175.767 174.700 0.021 0.000 0.964 127 T CA 0.444 62.535 62.100 -0.015 0.000 0.895 127 T CB 0.096 68.991 68.868 0.045 0.000 1.163 127 T HN 0.537 nan 8.240 nan 0.000 0.517 128 E N 1.941 122.152 120.200 0.019 0.000 2.110 128 E HA 0.051 4.400 4.350 -0.001 0.000 0.193 128 E C 0.157 176.784 176.600 0.044 0.000 0.988 128 E CA 0.843 57.261 56.400 0.031 0.000 0.804 128 E CB -0.399 29.313 29.700 0.019 0.000 0.745 128 E HN 0.698 nan 8.360 nan 0.000 0.458 129 I N 1.370 121.964 120.570 0.039 0.000 2.307 129 I HA 0.312 4.482 4.170 -0.001 0.000 0.289 129 I C 0.023 176.204 176.117 0.107 0.000 1.021 129 I CA -0.784 60.554 61.300 0.063 0.000 1.224 129 I CB 1.324 39.342 38.000 0.029 0.000 1.376 129 I HN 0.060 nan 8.210 nan 0.000 0.470 130 A N 7.016 129.926 122.820 0.150 0.000 2.406 130 A HA 0.565 4.885 4.320 -0.001 0.000 0.243 130 A C -0.798 176.872 177.584 0.142 0.000 1.082 130 A CA 0.233 52.388 52.037 0.196 0.000 0.786 130 A CB 0.214 19.403 19.000 0.316 0.000 1.029 130 A HN 0.721 nan 8.150 nan 0.000 0.495 131 Y N -2.083 118.216 120.300 -0.002 0.000 2.592 131 Y HA 0.731 5.280 4.550 -0.001 0.000 0.334 131 Y C -0.067 175.820 175.900 -0.021 0.000 1.136 131 Y CA -0.555 57.364 58.100 -0.303 0.000 1.042 131 Y CB 0.660 38.946 38.460 -0.291 0.000 1.325 131 Y HN 1.178 nan 8.280 nan 0.000 0.457 132 G N 0.066 108.899 108.800 0.053 0.000 2.619 132 G HA2 0.630 4.589 3.960 -0.001 0.000 0.305 132 G HA3 0.630 4.589 3.960 -0.001 0.000 0.305 132 G C -1.412 173.696 174.900 0.347 0.000 1.330 132 G CA -0.427 44.755 45.100 0.135 0.000 0.789 132 G HN 1.259 nan 8.290 nan 0.000 0.487 133 T N -2.975 111.845 114.554 0.443 0.000 2.865 133 T HA 0.666 5.015 4.350 -0.001 0.000 0.294 133 T C -0.219 174.904 174.700 0.706 0.000 1.119 133 T CA -0.330 62.042 62.100 0.454 0.000 1.007 133 T CB 1.526 70.631 68.868 0.395 0.000 1.225 133 T HN 1.498 nan 8.240 nan 0.000 0.515 134 V N 1.578 121.825 119.914 0.555 0.000 2.788 134 V HA 0.202 4.322 4.120 -0.001 0.000 0.307 134 V C 0.218 176.537 176.094 0.375 0.000 1.069 134 V CA 0.256 62.847 62.300 0.486 0.000 1.173 134 V CB 0.459 32.497 31.823 0.358 0.000 0.925 134 V HN 1.035 nan 8.190 nan 0.000 0.492 135 D N 3.620 124.205 120.400 0.307 0.000 2.341 135 D HA 0.291 4.931 4.640 -0.001 0.000 0.245 135 D C 0.653 177.011 176.300 0.097 0.000 1.106 135 D CA 1.159 55.264 54.000 0.174 0.000 0.905 135 D CB 1.185 42.074 40.800 0.147 0.000 1.202 135 D HN 0.865 nan 8.370 nan 0.000 0.426 136 S N 0.186 115.898 115.700 0.021 0.000 3.586 136 S HA -0.092 4.378 4.470 -0.001 0.000 0.309 136 S C 0.436 175.061 174.600 0.042 0.000 1.195 136 S CA 0.724 58.935 58.200 0.017 0.000 0.895 136 S CB -1.545 61.673 63.200 0.030 0.000 0.983 136 S HN 0.754 nan 8.310 nan 0.000 0.563 137 G N 0.894 109.721 108.800 0.045 0.000 3.175 137 G HA2 0.644 4.604 3.960 -0.001 0.000 0.255 137 G HA3 0.644 4.604 3.960 -0.001 0.000 0.255 137 G C 0.707 175.621 174.900 0.023 0.000 1.352 137 G CA 0.134 45.248 45.100 0.023 0.000 1.037 137 G HN 0.701 nan 8.290 nan 0.000 0.556 138 S N -1.274 114.425 115.700 -0.001 0.000 2.453 138 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 138 S C 1.993 176.610 174.600 0.028 0.000 1.005 138 S CA 1.908 60.111 58.200 0.005 0.000 0.949 138 S CB -0.366 62.822 63.200 -0.021 0.000 0.774 138 S HN 0.425 nan 8.310 nan 0.000 0.510 139 T N 2.266 116.848 114.554 0.046 0.000 2.737 139 T HA 0.005 4.355 4.350 -0.001 0.000 0.265 139 T C 1.745 176.637 174.700 0.321 0.000 1.038 139 T CA 1.371 63.544 62.100 0.122 0.000 1.144 139 T CB -0.259 68.670 68.868 0.102 0.000 0.866 139 T HN 0.481 nan 8.240 nan 0.000 0.434 140 K N 0.698 121.262 120.400 0.273 0.000 2.097 140 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 140 K C 2.300 178.929 176.600 0.049 0.000 1.049 140 K CA 1.443 57.906 56.287 0.293 0.000 0.933 140 K CB -0.044 32.554 32.500 0.164 0.000 0.717 140 K HN 0.144 nan 8.250 nan 0.000 0.442 141 E N 0.109 120.304 120.200 -0.009 0.000 2.106 141 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 141 E C 1.609 178.136 176.600 -0.122 0.000 0.984 141 E CA 0.988 57.318 56.400 -0.117 0.000 0.806 141 E CB -0.323 29.340 29.700 -0.063 0.000 0.750 141 E HN 0.341 nan 8.360 nan 0.000 0.458 142 F N -0.264 119.571 119.950 -0.191 0.000 2.091 142 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 142 F C 1.632 177.215 175.800 -0.361 0.000 1.103 142 F CA 1.652 59.468 58.000 -0.305 0.000 1.228 142 F CB -0.365 38.385 39.000 -0.417 0.000 0.984 142 F HN 0.057 nan 8.300 nan 0.000 0.477 143 F N 0.276 120.162 119.950 -0.107 0.000 2.206 143 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 143 F C 2.704 178.156 175.800 -0.579 0.000 1.090 143 F CA 1.565 59.472 58.000 -0.155 0.000 1.323 143 F CB -0.852 38.325 39.000 0.296 0.000 1.028 143 F HN -0.146 nan 8.300 nan 0.000 0.492 144 R N 0.258 120.217 120.500 -0.901 0.000 2.091 144 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 144 R C 2.173 178.053 176.300 -0.701 0.000 1.136 144 R CA 1.299 56.503 56.100 -1.493 0.000 0.959 144 R CB 0.003 29.627 30.300 -1.127 0.000 0.856 144 R HN 0.039 nan 8.270 nan 0.000 0.437 145 R N 0.256 120.480 120.500 -0.460 0.000 2.210 145 R HA 0.109 4.449 4.340 -0.001 0.000 0.203 145 R C 0.861 176.991 176.300 -0.284 0.000 1.010 145 R CA 0.157 56.077 56.100 -0.302 0.000 1.008 145 R CB -0.456 29.704 30.300 -0.233 0.000 0.923 145 R HN 0.054 nan 8.270 nan 0.000 0.469 146 S N 1.008 116.472 115.700 -0.393 0.000 2.558 146 S HA -0.008 4.462 4.470 -0.001 0.000 0.291 146 S C 0.858 175.372 174.600 -0.144 0.000 1.306 146 S CA 0.362 58.343 58.200 -0.367 0.000 1.056 146 S CB 0.590 63.493 63.200 -0.495 0.000 0.836 146 S HN 0.147 nan 8.310 nan 0.000 0.504 147 K N 3.008 123.349 120.400 -0.098 0.000 2.413 147 K HA 0.340 4.659 4.320 -0.001 0.000 0.204 147 K C -0.362 176.233 176.600 -0.009 0.000 1.041 147 K CA -0.069 56.198 56.287 -0.034 0.000 1.082 147 K CB 0.338 32.816 32.500 -0.036 0.000 0.871 147 K HN 0.600 nan 8.250 nan 0.000 0.535 148 I N 1.279 121.850 120.570 0.003 0.000 2.416 148 I HA 0.023 4.192 4.170 -0.001 0.000 0.288 148 I C 1.559 177.658 176.117 -0.030 0.000 1.051 148 I CA -0.327 60.966 61.300 -0.011 0.000 1.375 148 I CB 1.455 39.470 38.000 0.024 0.000 1.407 148 I HN 0.127 nan 8.210 nan 0.000 0.516 149 A N 6.277 129.069 122.820 -0.046 0.000 1.896 149 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 149 A C 2.260 179.828 177.584 -0.028 0.000 1.206 149 A CA 2.377 54.401 52.037 -0.022 0.000 0.647 149 A CB -0.763 18.220 19.000 -0.028 0.000 0.828 149 A HN 0.662 nan 8.150 nan 0.000 0.455 150 V N -1.268 118.556 119.914 -0.151 0.000 2.343 150 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 150 V C 2.362 178.464 176.094 0.012 0.000 1.051 150 V CA 2.391 64.595 62.300 -0.159 0.000 1.036 150 V CB -0.731 30.901 31.823 -0.318 0.000 0.654 150 V HN 0.670 nan 8.190 nan 0.000 0.451 151 Y N 0.099 120.514 120.300 0.190 0.000 2.314 151 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 151 Y C 2.598 178.730 175.900 0.387 0.000 1.129 151 Y CA 1.046 59.353 58.100 0.345 0.000 1.201 151 Y CB -0.716 37.811 38.460 0.112 0.000 0.999 151 Y HN 0.292 nan 8.280 nan 0.000 0.541 152 E N 1.280 121.690 120.200 0.349 0.000 2.077 152 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 152 E C 2.073 178.864 176.600 0.318 0.000 0.989 152 E CA 1.116 57.707 56.400 0.319 0.000 0.800 152 E CB -0.038 29.772 29.700 0.183 0.000 0.746 152 E HN 0.459 nan 8.360 nan 0.000 0.452 153 K N -0.119 120.424 120.400 0.238 0.000 2.063 153 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 153 K C 2.360 179.131 176.600 0.286 0.000 1.048 153 K CA 1.572 57.984 56.287 0.208 0.000 0.928 153 K CB -0.055 32.528 32.500 0.139 0.000 0.713 153 K HN 0.099 nan 8.250 nan 0.000 0.442 154 M N -0.548 119.278 119.600 0.376 0.000 2.175 154 M HA -0.178 4.302 4.480 -0.001 0.000 0.264 154 M C 2.036 178.586 176.300 0.416 0.000 1.063 154 M CA 1.440 57.016 55.300 0.459 0.000 1.119 154 M CB -0.387 32.509 32.600 0.495 0.000 1.377 154 M HN 0.421 nan 8.290 nan 0.000 0.415 155 W N 1.652 123.131 121.300 0.299 0.000 2.379 155 W HA -0.213 4.447 4.660 -0.001 0.000 0.307 155 W C 2.259 178.889 176.519 0.185 0.000 1.200 155 W CA 2.112 59.608 57.345 0.251 0.000 1.297 155 W CB -0.396 29.238 29.460 0.289 0.000 1.140 155 W HN 0.369 nan 8.180 nan 0.000 0.507 156 T N -1.411 113.139 114.554 -0.006 0.000 2.684 156 T HA -0.367 3.982 4.350 -0.001 0.000 0.267 156 T C 1.714 176.311 174.700 -0.172 0.000 1.036 156 T CA 1.736 63.748 62.100 -0.146 0.000 1.148 156 T CB -1.522 67.369 68.868 0.039 0.000 0.863 156 T HN 0.383 nan 8.240 nan 0.000 0.436 157 Y N 1.872 122.087 120.300 -0.142 0.000 2.097 157 Y HA -0.053 4.497 4.550 -0.001 0.000 0.282 157 Y C 2.592 178.296 175.900 -0.328 0.000 1.152 157 Y CA 1.576 59.558 58.100 -0.197 0.000 1.136 157 Y CB -0.461 37.900 38.460 -0.165 0.000 0.975 157 Y HN 0.099 nan 8.280 nan 0.000 0.498 158 M N -0.052 119.314 119.600 -0.390 0.000 2.149 158 M HA -0.233 4.247 4.480 -0.001 0.000 0.261 158 M C 2.439 178.403 176.300 -0.560 0.000 1.064 158 M CA 1.781 56.737 55.300 -0.574 0.000 1.102 158 M CB -0.376 32.071 32.600 -0.255 0.000 1.369 158 M HN 0.261 nan 8.290 nan 0.000 0.408 159 R N -0.357 119.788 120.500 -0.591 0.000 2.153 159 R HA -0.024 4.316 4.340 -0.001 0.000 0.218 159 R C 1.594 177.699 176.300 -0.324 0.000 1.072 159 R CA 1.240 57.030 56.100 -0.517 0.000 0.990 159 R CB 0.044 29.697 30.300 -1.077 0.000 0.889 159 R HN 0.242 nan 8.270 nan 0.000 0.452 160 S N 0.353 115.822 115.700 -0.385 0.000 2.503 160 S HA 0.222 4.692 4.470 -0.001 0.000 0.217 160 S C 0.537 174.948 174.600 -0.314 0.000 0.999 160 S CA 0.186 58.214 58.200 -0.286 0.000 0.914 160 S CB 0.449 63.508 63.200 -0.237 0.000 0.782 160 S HN 0.431 nan 8.310 nan 0.000 0.520 161 A N 2.135 124.662 122.820 -0.488 0.000 2.520 161 A HA 0.258 4.578 4.320 -0.001 0.000 0.245 161 A C 0.111 177.529 177.584 -0.276 0.000 1.072 161 A CA 0.271 52.007 52.037 -0.503 0.000 0.761 161 A CB 0.138 18.648 19.000 -0.817 0.000 1.004 161 A HN 0.389 nan 8.150 nan 0.000 0.499 162 E N 2.605 122.687 120.200 -0.197 0.000 2.224 162 E HA 0.424 4.774 4.350 -0.001 0.000 0.265 162 E C -2.161 174.381 176.600 -0.096 0.000 0.878 162 E CA -1.587 54.740 56.400 -0.122 0.000 0.759 162 E CB 1.420 31.067 29.700 -0.089 0.000 1.164 162 E HN 0.738 nan 8.360 nan 0.000 0.414 163 P HA 0.030 nan 4.420 nan 0.000 0.273 163 P C -0.084 177.150 177.300 -0.110 0.000 1.250 163 P CA -0.493 62.558 63.100 -0.082 0.000 0.793 163 P CB 0.740 32.396 31.700 -0.073 0.000 1.011 164 S N -0.514 115.137 115.700 -0.081 0.000 2.558 164 S HA 0.021 4.491 4.470 -0.001 0.000 0.291 164 S C 1.087 175.598 174.600 -0.148 0.000 1.306 164 S CA -0.210 57.945 58.200 -0.074 0.000 1.056 164 S CB -0.137 63.086 63.200 0.038 0.000 0.836 164 S HN 0.359 nan 8.310 nan 0.000 0.504 165 V N 2.790 122.522 119.914 -0.303 0.000 3.621 165 V HA 0.473 4.593 4.120 -0.001 0.000 0.285 165 V C -0.178 175.755 176.094 -0.268 0.000 1.346 165 V CA -0.227 61.898 62.300 -0.292 0.000 1.104 165 V CB -1.038 30.589 31.823 -0.327 0.000 0.913 165 V HN 0.604 nan 8.190 nan 0.000 0.432 166 F N 2.306 122.312 119.950 0.094 0.000 2.408 166 F HA 0.674 5.201 4.527 -0.001 0.000 0.344 166 F C 0.878 176.738 175.800 0.101 0.000 1.112 166 F CA -0.393 57.698 58.000 0.152 0.000 1.096 166 F CB 1.553 40.633 39.000 0.133 0.000 1.129 166 F HN 0.090 nan 8.300 nan 0.000 0.486 167 T N 0.321 115.072 114.554 0.328 0.000 2.895 167 T HA 0.392 4.742 4.350 -0.001 0.000 0.283 167 T C 1.223 176.037 174.700 0.191 0.000 1.014 167 T CA -0.945 61.255 62.100 0.167 0.000 1.037 167 T CB 1.733 70.617 68.868 0.027 0.000 1.006 167 T HN 0.519 nan 8.240 nan 0.000 0.468 168 R N 0.980 121.552 120.500 0.121 0.000 2.091 168 R HA -0.010 4.330 4.340 -0.001 0.000 0.238 168 R C 1.275 177.662 176.300 0.144 0.000 1.136 168 R CA 1.775 57.946 56.100 0.117 0.000 0.959 168 R CB -0.817 29.531 30.300 0.079 0.000 0.856 168 R HN 0.963 nan 8.270 nan 0.000 0.437 169 T N -5.339 109.300 114.554 0.141 0.000 2.883 169 T HA 0.263 4.613 4.350 -0.001 0.000 0.296 169 T C 0.964 175.789 174.700 0.209 0.000 1.117 169 T CA -0.647 61.553 62.100 0.167 0.000 1.006 169 T CB 2.001 70.947 68.868 0.130 0.000 1.191 169 T HN -0.076 nan 8.240 nan 0.000 0.508 170 T N 1.469 116.178 114.554 0.258 0.000 2.635 170 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 170 T C 2.408 177.238 174.700 0.217 0.000 1.040 170 T CA 2.085 64.393 62.100 0.347 0.000 1.156 170 T CB -0.997 68.047 68.868 0.293 0.000 0.863 170 T HN 0.887 nan 8.240 nan 0.000 0.430 171 A N 1.208 124.116 122.820 0.146 0.000 1.917 171 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 171 A C 2.221 179.812 177.584 0.011 0.000 1.182 171 A CA 2.232 54.321 52.037 0.087 0.000 0.633 171 A CB -0.777 18.273 19.000 0.084 0.000 0.819 171 A HN 0.676 nan 8.150 nan 0.000 0.448 172 E N -0.685 119.509 120.200 -0.010 0.000 2.085 172 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 172 E C 2.074 178.534 176.600 -0.233 0.000 0.994 172 E CA 1.211 57.559 56.400 -0.087 0.000 0.801 172 E CB -0.455 29.210 29.700 -0.058 0.000 0.743 172 E HN 0.522 nan 8.360 nan 0.000 0.453 173 G N 0.355 108.920 108.800 -0.391 0.000 2.402 173 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 173 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 173 G C 1.665 176.187 174.900 -0.630 0.000 1.162 173 G CA 0.851 45.326 45.100 -1.041 0.000 0.777 173 G HN 0.237 nan 8.290 nan 0.000 0.539 174 V N 1.612 121.379 119.914 -0.244 0.000 2.332 174 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 174 V C 3.323 179.404 176.094 -0.021 0.000 1.055 174 V CA 2.056 64.357 62.300 0.001 0.000 1.038 174 V CB -0.821 31.059 31.823 0.095 0.000 0.651 174 V HN 0.473 nan 8.190 nan 0.000 0.450 175 A N -0.311 122.470 122.820 -0.064 0.000 1.933 175 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 175 A C 2.413 179.951 177.584 -0.077 0.000 1.175 175 A CA 1.935 53.939 52.037 -0.054 0.000 0.628 175 A CB -0.520 18.445 19.000 -0.058 0.000 0.814 175 A HN 0.485 nan 8.150 nan 0.000 0.444 176 R N -0.531 119.875 120.500 -0.158 0.000 2.115 176 R HA -0.025 4.314 4.340 -0.001 0.000 0.226 176 R C 1.874 178.171 176.300 -0.006 0.000 1.100 176 R CA 1.288 57.256 56.100 -0.220 0.000 0.980 176 R CB -0.258 29.684 30.300 -0.598 0.000 0.875 176 R HN 0.315 nan 8.270 nan 0.000 0.445 177 V N 1.071 121.079 119.914 0.157 0.000 2.261 177 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 177 V C 2.343 178.514 176.094 0.128 0.000 1.047 177 V CA 1.969 64.423 62.300 0.256 0.000 1.015 177 V CB -0.481 31.481 31.823 0.232 0.000 0.642 177 V HN 0.380 nan 8.190 nan 0.000 0.446 178 R N -0.105 120.439 120.500 0.074 0.000 2.105 178 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 178 R C 2.213 178.533 176.300 0.033 0.000 1.135 178 R CA 1.430 57.558 56.100 0.046 0.000 0.967 178 R CB -0.240 30.077 30.300 0.029 0.000 0.861 178 R HN 0.425 nan 8.270 nan 0.000 0.442 179 K N -0.533 119.878 120.400 0.019 0.000 2.393 179 K HA 0.125 4.444 4.320 -0.001 0.000 0.193 179 K C 0.958 177.565 176.600 0.012 0.000 1.026 179 K CA 0.249 56.538 56.287 0.004 0.000 1.064 179 K CB 0.710 33.197 32.500 -0.023 0.000 0.833 179 K HN -0.073 nan 8.250 nan 0.000 0.521 180 S N 0.713 116.437 115.700 0.040 0.000 2.597 180 S HA 0.117 4.586 4.470 -0.001 0.000 0.224 180 S C -0.230 174.409 174.600 0.064 0.000 0.955 180 S CA -0.084 58.151 58.200 0.057 0.000 0.933 180 S CB 0.080 63.348 63.200 0.113 0.000 0.788 180 S HN 0.213 nan 8.310 nan 0.000 0.488 181 K N 0.378 120.808 120.400 0.050 0.000 3.020 181 K HA -0.231 4.089 4.320 -0.001 0.000 0.266 181 K C 0.769 177.399 176.600 0.049 0.000 1.067 181 K CA 0.405 56.718 56.287 0.042 0.000 0.780 181 K CB -1.959 30.559 32.500 0.031 0.000 1.220 181 K HN 0.631 nan 8.250 nan 0.000 0.483 182 G N -0.221 108.619 108.800 0.065 0.000 2.141 182 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.231 182 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.231 182 G C 0.511 175.454 174.900 0.073 0.000 0.984 182 G CA 0.395 45.532 45.100 0.062 0.000 0.660 182 G HN 0.177 nan 8.290 nan 0.000 0.525 183 K N -0.759 119.702 120.400 0.102 0.000 2.374 183 K HA 0.365 4.684 4.320 -0.001 0.000 0.196 183 K C 0.127 176.852 176.600 0.209 0.000 1.023 183 K CA -0.151 56.209 56.287 0.120 0.000 1.103 183 K CB 0.453 33.011 32.500 0.098 0.000 0.848 183 K HN 0.502 nan 8.250 nan 0.000 0.528 184 F N 0.788 120.767 119.950 0.048 0.000 2.529 184 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 184 F C -1.115 174.748 175.800 0.104 0.000 1.118 184 F CA -1.027 57.016 58.000 0.071 0.000 0.915 184 F CB 1.425 40.444 39.000 0.032 0.000 1.161 184 F HN -0.119 nan 8.300 nan 0.000 0.445 185 A N 6.154 128.630 122.820 -0.573 0.000 2.340 185 A HA 0.672 4.992 4.320 -0.001 0.000 0.331 185 A C -2.004 175.188 177.584 -0.653 0.000 1.140 185 A CA -0.585 51.208 52.037 -0.407 0.000 0.801 185 A CB 0.835 19.722 19.000 -0.188 0.000 1.234 185 A HN 0.841 nan 8.150 nan 0.000 0.469 186 F N 1.738 121.458 119.950 -0.384 0.000 2.482 186 F HA 0.602 5.128 4.527 -0.001 0.000 0.331 186 F C -0.884 174.902 175.800 -0.024 0.000 1.115 186 F CA -0.963 56.934 58.000 -0.172 0.000 0.955 186 F CB 1.346 40.411 39.000 0.108 0.000 1.136 186 F HN 0.410 nan 8.300 nan 0.000 0.452 187 L N 7.903 128.922 121.223 -0.340 0.000 2.262 187 L HA 0.527 4.866 4.340 -0.001 0.000 0.288 187 L C -0.599 175.933 176.870 -0.562 0.000 1.035 187 L CA -0.454 54.216 54.840 -0.283 0.000 0.820 187 L CB 1.074 43.128 42.059 -0.008 0.000 1.204 187 L HN 0.561 nan 8.230 nan 0.000 0.424 188 L N -0.175 120.799 121.223 -0.415 0.000 2.389 188 L HA 0.675 5.015 4.340 -0.001 0.000 0.249 188 L C -0.832 175.953 176.870 -0.140 0.000 1.083 188 L CA -1.103 53.532 54.840 -0.341 0.000 0.876 188 L CB 1.886 43.713 42.059 -0.385 0.000 1.489 188 L HN 0.288 nan 8.230 nan 0.000 0.412 189 E N 0.430 120.591 120.200 -0.065 0.000 2.354 189 E HA 0.133 4.483 4.350 -0.001 0.000 0.269 189 E C 0.872 177.486 176.600 0.024 0.000 1.036 189 E CA 0.360 56.736 56.400 -0.039 0.000 0.876 189 E CB 1.499 31.203 29.700 0.007 0.000 1.009 189 E HN 0.736 nan 8.360 nan 0.000 0.416 190 S N 1.401 117.090 115.700 -0.018 0.000 2.402 190 S HA -0.257 4.213 4.470 -0.001 0.000 0.233 190 S C 1.898 176.582 174.600 0.141 0.000 1.030 190 S CA 1.819 60.037 58.200 0.030 0.000 1.003 190 S CB -0.777 62.407 63.200 -0.026 0.000 0.813 190 S HN 0.718 nan 8.310 nan 0.000 0.477 191 T N 0.588 115.249 114.554 0.179 0.000 2.708 191 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 191 T C 1.761 176.815 174.700 0.590 0.000 1.037 191 T CA 1.511 63.848 62.100 0.395 0.000 1.146 191 T CB -0.608 68.526 68.868 0.443 0.000 0.865 191 T HN 0.310 nan 8.240 nan 0.000 0.435 192 M N 1.837 121.685 119.600 0.414 0.000 2.175 192 M HA 0.083 4.563 4.480 -0.001 0.000 0.264 192 M C 2.339 178.809 176.300 0.283 0.000 1.063 192 M CA 0.942 56.433 55.300 0.319 0.000 1.119 192 M CB -0.860 31.905 32.600 0.276 0.000 1.377 192 M HN 0.190 nan 8.290 nan 0.000 0.415 193 N N 0.665 119.503 118.700 0.231 0.000 2.043 193 N HA -0.189 4.550 4.740 -0.001 0.000 0.193 193 N C 1.545 177.168 175.510 0.188 0.000 1.037 193 N CA 1.737 54.895 53.050 0.181 0.000 0.851 193 N CB -0.109 38.453 38.487 0.124 0.000 1.027 193 N HN 0.474 nan 8.380 nan 0.000 0.422 194 E N -1.130 119.225 120.200 0.258 0.000 2.110 194 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 194 E C 1.771 178.511 176.600 0.233 0.000 0.988 194 E CA 0.975 57.553 56.400 0.298 0.000 0.804 194 E CB -0.266 29.685 29.700 0.419 0.000 0.745 194 E HN 0.458 nan 8.360 nan 0.000 0.458 195 Y N 1.729 122.050 120.300 0.035 0.000 2.114 195 Y HA -0.242 4.308 4.550 -0.001 0.000 0.284 195 Y C 2.394 178.171 175.900 -0.205 0.000 1.143 195 Y CA 1.991 59.841 58.100 -0.417 0.000 1.135 195 Y CB -0.583 37.449 38.460 -0.714 0.000 0.980 195 Y HN -0.097 nan 8.280 nan 0.000 0.499 196 T N 0.086 114.560 114.554 -0.133 0.000 2.833 196 T HA -0.211 4.139 4.350 -0.001 0.000 0.269 196 T C 1.683 176.301 174.700 -0.136 0.000 1.054 196 T CA 1.514 63.517 62.100 -0.162 0.000 1.135 196 T CB -0.319 68.579 68.868 0.050 0.000 0.869 196 T HN 0.506 nan 8.240 nan 0.000 0.466 197 E N 0.587 120.757 120.200 -0.048 0.000 2.204 197 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 197 E C 1.731 178.308 176.600 -0.037 0.000 0.990 197 E CA 0.843 57.241 56.400 -0.003 0.000 0.821 197 E CB 0.047 29.786 29.700 0.065 0.000 0.750 197 E HN 0.214 nan 8.360 nan 0.000 0.477 198 Q N 0.315 120.042 119.800 -0.121 0.000 2.212 198 Q HA 0.146 4.485 4.340 -0.001 0.000 0.213 198 Q C -0.994 174.882 176.000 -0.208 0.000 0.874 198 Q CA 0.020 55.748 55.803 -0.124 0.000 0.965 198 Q CB 0.438 29.104 28.738 -0.121 0.000 1.074 198 Q HN -0.042 nan 8.270 nan 0.000 0.473 199 R N 0.365 120.728 120.500 -0.228 0.000 2.599 199 R HA 0.372 4.711 4.340 -0.001 0.000 0.295 199 R C -0.427 175.806 176.300 -0.111 0.000 0.963 199 R CA -0.684 55.280 56.100 -0.227 0.000 0.883 199 R CB 1.196 31.297 30.300 -0.332 0.000 1.171 199 R HN 0.057 nan 8.270 nan 0.000 0.450 200 K N 2.847 123.202 120.400 -0.075 0.000 2.485 200 K HA 0.033 4.352 4.320 -0.001 0.000 0.277 200 K C -1.474 175.109 176.600 -0.029 0.000 0.990 200 K CA -0.858 55.406 56.287 -0.037 0.000 0.994 200 K CB 0.487 32.974 32.500 -0.022 0.000 0.906 200 K HN 0.277 nan 8.250 nan 0.000 0.488 201 P HA 0.160 nan 4.420 nan 0.000 0.254 201 P C -0.785 176.513 177.300 -0.005 0.000 1.494 201 P CA -0.176 62.920 63.100 -0.007 0.000 0.961 201 P CB -0.316 31.385 31.700 0.001 0.000 1.493 202 c N 0.580 119.173 118.600 -0.012 0.000 4.350 202 c HA -0.119 4.450 4.570 -0.001 0.000 0.302 202 c C 1.079 175.174 174.090 0.008 0.000 1.390 202 c CA 0.895 57.221 56.329 -0.005 0.000 2.016 202 c CB -3.116 39.394 42.510 -0.000 0.000 1.271 202 c HN 0.497 nan 8.230 nan 0.000 0.760 203 D N -0.155 120.252 120.400 0.012 0.000 2.363 203 D HA 0.189 4.828 4.640 -0.001 0.000 0.214 203 D C 0.629 176.947 176.300 0.031 0.000 1.093 203 D CA 0.817 54.830 54.000 0.021 0.000 0.837 203 D CB 0.016 40.829 40.800 0.021 0.000 0.948 203 D HN 0.730 nan 8.370 nan 0.000 0.507 204 T N -1.757 112.817 114.554 0.033 0.000 2.932 204 T HA 0.741 5.091 4.350 -0.001 0.000 0.289 204 T C -0.004 174.723 174.700 0.046 0.000 1.039 204 T CA -0.969 61.160 62.100 0.048 0.000 1.024 204 T CB 2.194 71.100 68.868 0.062 0.000 1.090 204 T HN 0.222 nan 8.240 nan 0.000 0.496 205 M N -0.414 119.218 119.600 0.054 0.000 2.603 205 M HA 0.604 5.084 4.480 -0.001 0.000 0.275 205 M C -1.235 175.099 176.300 0.058 0.000 1.226 205 M CA -1.188 54.144 55.300 0.054 0.000 0.870 205 M CB 2.208 34.835 32.600 0.044 0.000 1.716 205 M HN 0.662 nan 8.290 nan 0.000 0.482 206 K N 1.824 122.261 120.400 0.061 0.000 2.205 206 K HA 0.682 5.001 4.320 -0.001 0.000 0.279 206 K C -1.170 175.451 176.600 0.035 0.000 1.027 206 K CA -0.642 55.676 56.287 0.053 0.000 0.932 206 K CB 1.190 33.730 32.500 0.066 0.000 1.032 206 K HN 0.689 nan 8.250 nan 0.000 0.466 207 V N 0.682 120.609 119.914 0.021 0.000 2.789 207 V HA 0.829 4.949 4.120 -0.001 0.000 0.311 207 V C 0.258 176.355 176.094 0.004 0.000 1.073 207 V CA -0.153 62.153 62.300 0.011 0.000 0.921 207 V CB 0.658 32.483 31.823 0.003 0.000 1.009 207 V HN 1.104 nan 8.190 nan 0.000 0.426 208 G N 2.322 111.124 108.800 0.003 0.000 2.749 208 G HA2 0.267 4.227 3.960 -0.001 0.000 0.242 208 G HA3 0.267 4.227 3.960 -0.001 0.000 0.242 208 G C 0.319 175.220 174.900 0.001 0.000 1.364 208 G CA 0.116 45.218 45.100 0.002 0.000 0.888 208 G HN 2.099 nan 8.290 nan 0.000 0.566 209 G N -0.766 108.035 108.800 0.001 0.000 2.557 209 G HA2 0.528 4.487 3.960 -0.001 0.000 0.292 209 G HA3 0.528 4.487 3.960 -0.001 0.000 0.292 209 G C -0.007 174.881 174.900 -0.019 0.000 1.237 209 G CA -0.140 44.955 45.100 -0.008 0.000 0.978 209 G HN 0.815 nan 8.290 nan 0.000 0.498 210 N N -0.349 118.323 118.700 -0.045 0.000 2.525 210 N HA 0.171 4.910 4.740 -0.001 0.000 0.271 210 N C 1.508 176.958 175.510 -0.100 0.000 1.194 210 N CA -0.449 52.546 53.050 -0.092 0.000 0.964 210 N CB 1.600 40.013 38.487 -0.123 0.000 1.126 210 N HN 0.313 nan 8.380 nan 0.000 0.452 211 L N -0.325 120.783 121.223 -0.191 0.000 2.313 211 L HA 0.055 4.394 4.340 -0.001 0.000 0.214 211 L C 0.371 177.059 176.870 -0.303 0.000 1.119 211 L CA 0.691 55.399 54.840 -0.220 0.000 0.809 211 L CB -0.488 41.288 42.059 -0.472 0.000 0.933 211 L HN 0.590 nan 8.230 nan 0.000 0.449 212 D N -2.196 117.968 120.400 -0.393 0.000 2.825 212 D HA 0.325 4.964 4.640 -0.001 0.000 0.327 212 D C -0.907 175.244 176.300 -0.249 0.000 1.277 212 D CA -0.600 53.210 54.000 -0.317 0.000 0.950 212 D CB 1.594 42.092 40.800 -0.502 0.000 1.438 212 D HN -0.260 nan 8.370 nan 0.000 0.526 213 S N -0.946 114.629 115.700 -0.208 0.000 2.668 213 S HA 0.642 5.112 4.470 -0.001 0.000 0.277 213 S C -0.936 173.546 174.600 -0.197 0.000 1.170 213 S CA -0.888 57.200 58.200 -0.187 0.000 0.994 213 S CB 1.067 64.187 63.200 -0.133 0.000 1.051 213 S HN 0.682 nan 8.310 nan 0.000 0.484 214 K N 1.055 121.311 120.400 -0.241 0.000 2.544 214 K HA 0.821 5.141 4.320 -0.001 0.000 0.282 214 K C -0.543 175.853 176.600 -0.340 0.000 1.020 214 K CA -1.229 54.901 56.287 -0.263 0.000 0.830 214 K CB 0.804 33.147 32.500 -0.262 0.000 1.521 214 K HN 0.624 nan 8.250 nan 0.000 0.376 215 G N -0.396 108.173 108.800 -0.385 0.000 2.708 215 G HA2 0.583 4.542 3.960 -0.001 0.000 0.289 215 G HA3 0.583 4.542 3.960 -0.001 0.000 0.289 215 G C -1.990 172.599 174.900 -0.517 0.000 1.416 215 G CA -0.647 44.154 45.100 -0.498 0.000 0.829 215 G HN 0.290 nan 8.290 nan 0.000 0.480 216 Y N -0.362 119.598 120.300 -0.567 0.000 2.323 216 Y HA 0.677 5.227 4.550 -0.001 0.000 0.331 216 Y C 0.869 176.349 175.900 -0.701 0.000 1.092 216 Y CA -1.013 56.684 58.100 -0.671 0.000 1.150 216 Y CB 2.007 39.894 38.460 -0.956 0.000 1.200 216 Y HN 0.691 nan 8.280 nan 0.000 0.472 217 G N 1.106 109.897 108.800 -0.015 0.000 2.524 217 G HA2 0.531 4.490 3.960 -0.001 0.000 0.310 217 G HA3 0.531 4.490 3.960 -0.001 0.000 0.310 217 G C -1.567 173.765 174.900 0.720 0.000 1.279 217 G CA -0.837 44.476 45.100 0.356 0.000 0.974 217 G HN 0.440 nan 8.290 nan 0.000 0.484 218 V N 0.960 121.225 119.914 0.585 0.000 2.521 218 V HA 0.488 4.608 4.120 -0.001 0.000 0.286 218 V C 0.830 177.029 176.094 0.175 0.000 1.034 218 V CA 0.008 62.487 62.300 0.299 0.000 1.045 218 V CB 0.790 32.688 31.823 0.126 0.000 0.974 218 V HN 0.998 nan 8.190 nan 0.000 0.480 219 A N 4.488 127.312 122.820 0.006 0.000 2.337 219 A HA 0.907 5.226 4.320 -0.001 0.000 0.329 219 A C 0.134 177.606 177.584 -0.187 0.000 1.146 219 A CA -0.323 51.574 52.037 -0.233 0.000 0.800 219 A CB 1.441 20.145 19.000 -0.494 0.000 1.220 219 A HN 0.924 nan 8.150 nan 0.000 0.472 220 T N -0.383 114.047 114.554 -0.208 0.000 2.901 220 T HA 0.816 5.166 4.350 -0.001 0.000 0.293 220 T C -3.245 171.339 174.700 -0.194 0.000 1.084 220 T CA -2.120 59.883 62.100 -0.161 0.000 1.008 220 T CB 1.737 70.542 68.868 -0.106 0.000 1.170 220 T HN 0.349 nan 8.240 nan 0.000 0.509 221 P HA 0.290 nan 4.420 nan 0.000 0.278 221 P C -0.452 176.761 177.300 -0.145 0.000 1.238 221 P CA -0.701 62.292 63.100 -0.178 0.000 0.794 221 P CB 0.431 32.040 31.700 -0.151 0.000 0.955 222 K N 1.421 121.728 120.400 -0.156 0.000 2.524 222 K HA 0.113 4.433 4.320 -0.001 0.000 0.279 222 K C 1.505 178.052 176.600 -0.088 0.000 0.993 222 K CA 1.337 57.553 56.287 -0.118 0.000 1.030 222 K CB -0.800 31.627 32.500 -0.121 0.000 0.891 222 K HN 0.915 nan 8.250 nan 0.000 0.488 223 G N 1.411 110.171 108.800 -0.067 0.000 2.184 223 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.264 223 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.264 223 G C 0.333 175.205 174.900 -0.046 0.000 0.975 223 G CA 0.647 45.717 45.100 -0.050 0.000 0.642 223 G HN 0.638 nan 8.290 nan 0.000 0.536 224 S N 0.455 116.122 115.700 -0.056 0.000 2.549 224 S HA 0.451 4.921 4.470 -0.001 0.000 0.286 224 S C 1.946 176.524 174.600 -0.037 0.000 1.314 224 S CA 0.891 59.061 58.200 -0.049 0.000 1.062 224 S CB 0.818 63.982 63.200 -0.060 0.000 0.865 224 S HN 1.417 nan 8.310 nan 0.000 0.498 225 S N 4.832 120.515 115.700 -0.028 0.000 2.453 225 S HA 0.015 4.485 4.470 -0.001 0.000 0.231 225 S C 1.505 176.093 174.600 -0.020 0.000 1.005 225 S CA 0.486 58.673 58.200 -0.021 0.000 0.949 225 S CB -0.415 62.776 63.200 -0.015 0.000 0.774 225 S HN 0.739 nan 8.310 nan 0.000 0.510 226 L N 0.871 122.078 121.223 -0.026 0.000 2.599 226 L HA 0.196 4.536 4.340 -0.001 0.000 0.230 226 L C 2.739 179.592 176.870 -0.029 0.000 1.141 226 L CA 0.093 54.917 54.840 -0.026 0.000 0.877 226 L CB -0.317 41.723 42.059 -0.031 0.000 1.009 226 L HN 0.362 nan 8.230 nan 0.000 0.447 227 R N 0.087 120.569 120.500 -0.030 0.000 2.088 227 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 227 R C 2.077 178.367 176.300 -0.017 0.000 1.136 227 R CA 2.355 58.438 56.100 -0.028 0.000 0.926 227 R CB -0.339 29.942 30.300 -0.031 0.000 0.837 227 R HN 0.164 nan 8.270 nan 0.000 0.429 228 T N 1.144 115.689 114.554 -0.014 0.000 2.737 228 T HA -0.039 4.311 4.350 -0.001 0.000 0.265 228 T C -1.204 173.489 174.700 -0.011 0.000 1.038 228 T CA 1.431 63.525 62.100 -0.010 0.000 1.144 228 T CB -0.889 67.974 68.868 -0.009 0.000 0.866 228 T HN 0.318 nan 8.240 nan 0.000 0.434 229 P HA -0.077 nan 4.420 nan 0.000 0.215 229 P C 1.721 179.009 177.300 -0.019 0.000 1.163 229 P CA 0.695 63.788 63.100 -0.010 0.000 0.894 229 P CB -0.274 31.423 31.700 -0.005 0.000 0.791 230 V N -0.223 119.679 119.914 -0.020 0.000 2.287 230 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 230 V C 2.362 178.447 176.094 -0.015 0.000 1.053 230 V CA 2.436 64.721 62.300 -0.024 0.000 1.027 230 V CB -1.420 30.388 31.823 -0.025 0.000 0.646 230 V HN 0.173 nan 8.190 nan 0.000 0.447 231 N N -0.039 118.659 118.700 -0.003 0.000 2.142 231 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 231 N C 1.649 177.151 175.510 -0.013 0.000 1.023 231 N CA 1.411 54.466 53.050 0.008 0.000 0.852 231 N CB -0.238 38.257 38.487 0.014 0.000 0.998 231 N HN 0.449 nan 8.380 nan 0.000 0.424 232 L N -0.414 120.792 121.223 -0.028 0.000 2.201 232 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 232 L C 2.357 179.165 176.870 -0.103 0.000 1.105 232 L CA 0.935 55.746 54.840 -0.048 0.000 0.775 232 L CB -0.576 41.462 42.059 -0.036 0.000 0.913 232 L HN 0.237 nan 8.230 nan 0.000 0.440 233 A N -0.112 122.636 122.820 -0.120 0.000 1.898 233 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 233 A C 2.356 179.819 177.584 -0.203 0.000 1.181 233 A CA 1.369 53.262 52.037 -0.241 0.000 0.620 233 A CB -0.651 18.264 19.000 -0.142 0.000 0.819 233 A HN 0.161 nan 8.150 nan 0.000 0.442 234 V N 0.239 120.107 119.914 -0.077 0.000 2.295 234 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 234 V C 2.573 178.659 176.094 -0.013 0.000 1.049 234 V CA 1.936 64.234 62.300 -0.004 0.000 1.024 234 V CB -0.747 31.127 31.823 0.084 0.000 0.648 234 V HN 0.563 nan 8.190 nan 0.000 0.447 235 L N -0.557 120.647 121.223 -0.031 0.000 2.017 235 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 235 L C 2.634 179.472 176.870 -0.053 0.000 1.073 235 L CA 1.769 56.593 54.840 -0.028 0.000 0.745 235 L CB -0.652 41.392 42.059 -0.025 0.000 0.894 235 L HN 0.295 nan 8.230 nan 0.000 0.432 236 K N 0.160 120.491 120.400 -0.117 0.000 2.044 236 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 236 K C 2.076 178.615 176.600 -0.102 0.000 1.049 236 K CA 1.385 57.581 56.287 -0.151 0.000 0.927 236 K CB -0.315 31.971 32.500 -0.356 0.000 0.713 236 K HN 0.239 nan 8.250 nan 0.000 0.443 237 L N 0.413 121.565 121.223 -0.117 0.000 2.056 237 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 237 L C 2.719 179.605 176.870 0.028 0.000 1.078 237 L CA 0.889 55.724 54.840 -0.010 0.000 0.749 237 L CB -0.495 41.563 42.059 -0.001 0.000 0.901 237 L HN 0.221 nan 8.230 nan 0.000 0.433 238 S N 0.077 115.793 115.700 0.027 0.000 2.359 238 S HA -0.267 4.202 4.470 -0.001 0.000 0.223 238 S C 1.853 176.469 174.600 0.026 0.000 1.039 238 S CA 1.916 60.140 58.200 0.041 0.000 1.042 238 S CB -0.157 63.065 63.200 0.036 0.000 0.915 238 S HN 0.458 nan 8.310 nan 0.000 0.439 239 E N 0.176 120.383 120.200 0.011 0.000 2.274 239 E HA 0.072 4.421 4.350 -0.001 0.000 0.194 239 E C 2.018 178.628 176.600 0.018 0.000 0.996 239 E CA 0.721 57.126 56.400 0.010 0.000 0.840 239 E CB -0.167 29.534 29.700 0.000 0.000 0.772 239 E HN 0.627 nan 8.360 nan 0.000 0.491 240 A N 0.083 122.919 122.820 0.027 0.000 2.208 240 A HA 0.248 4.568 4.320 -0.001 0.000 0.209 240 A C 1.755 179.363 177.584 0.039 0.000 1.161 240 A CA 0.876 52.936 52.037 0.039 0.000 0.782 240 A CB -0.095 18.942 19.000 0.062 0.000 0.816 240 A HN 0.329 nan 8.150 nan 0.000 0.477 241 G N -1.968 106.856 108.800 0.039 0.000 2.175 241 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 241 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 241 G C 0.983 175.915 174.900 0.054 0.000 0.982 241 G CA 0.492 45.617 45.100 0.041 0.000 0.641 241 G HN 0.612 nan 8.290 nan 0.000 0.527 242 V N 1.238 121.188 119.914 0.058 0.000 2.427 242 V HA -0.076 4.044 4.120 -0.001 0.000 0.248 242 V C 2.900 179.037 176.094 0.072 0.000 1.051 242 V CA 2.182 64.519 62.300 0.061 0.000 1.048 242 V CB -0.483 31.378 31.823 0.063 0.000 0.666 242 V HN 0.497 nan 8.190 nan 0.000 0.456 243 L N -0.355 120.925 121.223 0.095 0.000 2.017 243 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 243 L C 2.439 179.423 176.870 0.190 0.000 1.073 243 L CA 1.624 56.563 54.840 0.166 0.000 0.745 243 L CB -0.843 41.337 42.059 0.201 0.000 0.894 243 L HN 0.312 nan 8.230 nan 0.000 0.432 244 D N 0.262 120.736 120.400 0.122 0.000 2.123 244 D HA -0.214 4.426 4.640 -0.001 0.000 0.196 244 D C 2.118 178.491 176.300 0.122 0.000 0.992 244 D CA 1.248 55.307 54.000 0.099 0.000 0.833 244 D CB -0.065 40.770 40.800 0.059 0.000 0.954 244 D HN 0.224 nan 8.370 nan 0.000 0.455 245 K N 0.447 120.911 120.400 0.106 0.000 2.032 245 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 245 K C 2.313 179.002 176.600 0.148 0.000 1.048 245 K CA 0.744 57.091 56.287 0.100 0.000 0.927 245 K CB -0.132 32.409 32.500 0.068 0.000 0.712 245 K HN 0.112 nan 8.250 nan 0.000 0.441 246 L N 0.604 121.936 121.223 0.180 0.000 2.141 246 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 246 L C 2.630 179.850 176.870 0.582 0.000 1.094 246 L CA 1.145 56.154 54.840 0.282 0.000 0.763 246 L CB -0.319 41.735 42.059 -0.008 0.000 0.908 246 L HN 0.222 nan 8.230 nan 0.000 0.437 247 K N 0.665 121.359 120.400 0.490 0.000 2.025 247 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 247 K C 1.955 178.771 176.600 0.360 0.000 1.049 247 K CA 1.724 58.175 56.287 0.275 0.000 0.933 247 K CB -0.044 32.380 32.500 -0.128 0.000 0.714 247 K HN 0.122 nan 8.250 nan 0.000 0.438 248 N N 1.132 120.014 118.700 0.303 0.000 2.149 248 N HA -0.229 4.511 4.740 -0.001 0.000 0.188 248 N C 1.655 177.355 175.510 0.318 0.000 1.019 248 N CA 1.653 54.913 53.050 0.349 0.000 0.857 248 N CB -0.014 38.595 38.487 0.204 0.000 0.997 248 N HN 0.201 nan 8.380 nan 0.000 0.426 249 K N -0.995 119.537 120.400 0.220 0.000 2.025 249 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 249 K C 1.490 178.068 176.600 -0.037 0.000 1.049 249 K CA 1.390 57.678 56.287 0.002 0.000 0.933 249 K CB -0.305 32.091 32.500 -0.174 0.000 0.714 249 K HN 0.304 nan 8.250 nan 0.000 0.438 250 W N -0.718 120.802 121.300 0.367 0.000 2.737 250 W HA 0.059 4.718 4.660 -0.001 0.000 0.262 250 W C 1.926 178.607 176.519 0.269 0.000 1.282 250 W CA -0.401 57.131 57.345 0.311 0.000 1.386 250 W CB 0.058 29.720 29.460 0.338 0.000 1.099 250 W HN 0.197 nan 8.180 nan 0.000 0.621 251 W N -2.143 119.259 121.300 0.170 0.000 2.601 251 W HA -0.048 4.612 4.660 -0.001 0.000 0.292 251 W C 1.472 177.820 176.519 -0.285 0.000 1.153 251 W CA 0.908 58.181 57.345 -0.121 0.000 1.448 251 W CB -0.629 28.523 29.460 -0.514 0.000 1.113 251 W HN -0.125 nan 8.180 nan 0.000 0.548 252 Y N -0.247 120.271 120.300 0.362 0.000 2.559 252 Y HA 0.016 4.566 4.550 -0.001 0.000 0.279 252 Y C 2.056 178.021 175.900 0.110 0.000 1.117 252 Y CA 0.350 58.571 58.100 0.200 0.000 1.263 252 Y CB -0.880 37.685 38.460 0.176 0.000 1.230 252 Y HN -0.249 nan 8.280 nan 0.000 0.528 253 D N 0.473 121.006 120.400 0.223 0.000 2.117 253 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 253 D C 1.514 177.839 176.300 0.041 0.000 0.987 253 D CA 1.261 55.317 54.000 0.094 0.000 0.829 253 D CB 0.010 40.826 40.800 0.026 0.000 0.961 253 D HN 0.254 nan 8.370 nan 0.000 0.460 254 K N 0.712 121.131 120.400 0.030 0.000 2.426 254 K HA 0.140 4.460 4.320 -0.001 0.000 0.193 254 K C 1.194 177.808 176.600 0.023 0.000 1.028 254 K CA -0.099 56.194 56.287 0.011 0.000 1.047 254 K CB 0.055 32.565 32.500 0.016 0.000 0.821 254 K HN -0.017 nan 8.250 nan 0.000 0.513 255 G N 1.888 110.711 108.800 0.038 0.000 2.568 255 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.231 255 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.231 255 G C 0.174 175.075 174.900 0.002 0.000 1.261 255 G CA -0.147 44.956 45.100 0.005 0.000 0.855 255 G HN 0.263 nan 8.290 nan 0.000 0.576 256 E N -0.139 120.044 120.200 -0.029 0.000 2.562 256 E HA 0.121 4.470 4.350 -0.001 0.000 0.214 256 E C 0.315 176.912 176.600 -0.005 0.000 0.979 256 E CA -0.260 56.129 56.400 -0.018 0.000 1.002 256 E CB 0.588 30.265 29.700 -0.038 0.000 1.048 256 E HN 0.421 nan 8.360 nan 0.000 0.488 257 c N 0.000 118.603 118.600 0.005 0.000 2.653 257 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 257 c CA 0.000 56.339 56.329 0.016 0.000 1.963 257 c CB 0.000 42.517 42.510 0.012 0.000 2.134 257 c HN 0.000 nan 8.230 nan 0.000 0.568