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 1n0t_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.004 0.000 1.109 5 T CA 0.000 62.120 62.100 0.033 0.000 1.349 5 T CB 0.000 68.883 68.868 0.025 0.000 0.612 6 V N 3.037 122.951 119.914 0.001 0.000 2.555 6 V HA 0.256 4.376 4.120 -0.001 0.000 0.286 6 V C 0.449 176.540 176.094 -0.004 0.000 1.044 6 V CA -0.371 61.868 62.300 -0.103 0.000 1.026 6 V CB 1.294 32.883 31.823 -0.390 0.000 0.981 6 V HN 0.727 nan 8.190 nan 0.000 0.480 7 V N 6.517 126.407 119.914 -0.040 0.000 2.353 7 V HA 0.217 4.337 4.120 -0.001 0.000 0.264 7 V C 0.099 176.184 176.094 -0.015 0.000 1.049 7 V CA -0.300 61.995 62.300 -0.008 0.000 0.896 7 V CB 1.299 33.107 31.823 -0.024 0.000 1.025 7 V HN 0.616 nan 8.190 nan 0.000 0.475 8 V N 4.424 124.361 119.914 0.037 0.000 2.383 8 V HA 0.330 4.450 4.120 -0.001 0.000 0.275 8 V C 0.531 176.613 176.094 -0.020 0.000 1.036 8 V CA -0.146 62.164 62.300 0.017 0.000 0.889 8 V CB 1.687 33.563 31.823 0.089 0.000 0.985 8 V HN 0.870 nan 8.190 nan 0.000 0.459 9 T N 4.001 118.522 114.554 -0.054 0.000 2.795 9 T HA 0.589 4.938 4.350 -0.001 0.000 0.282 9 T C -0.180 174.459 174.700 -0.102 0.000 0.980 9 T CA 0.068 62.122 62.100 -0.077 0.000 1.012 9 T CB 1.229 70.050 68.868 -0.078 0.000 0.936 9 T HN 0.931 nan 8.240 nan 0.000 0.457 10 T N 3.706 118.176 114.554 -0.140 0.000 2.618 10 T HA 0.737 5.087 4.350 -0.001 0.000 0.286 10 T C -1.654 172.916 174.700 -0.216 0.000 1.027 10 T CA -0.678 61.321 62.100 -0.169 0.000 1.063 10 T CB 1.104 69.869 68.868 -0.171 0.000 1.440 10 T HN 0.676 nan 8.240 nan 0.000 0.505 11 I N 1.508 121.937 120.570 -0.235 0.000 2.752 11 I HA 0.448 4.618 4.170 -0.001 0.000 0.295 11 I C -1.337 174.671 176.117 -0.181 0.000 1.219 11 I CA -1.167 59.982 61.300 -0.252 0.000 1.030 11 I CB 1.700 39.447 38.000 -0.421 0.000 1.259 11 I HN 0.449 nan 8.210 nan 0.000 0.423 12 L N 5.469 126.609 121.223 -0.138 0.000 2.456 12 L HA 0.304 4.644 4.340 -0.001 0.000 0.277 12 L C -0.327 176.526 176.870 -0.027 0.000 1.124 12 L CA 0.675 55.471 54.840 -0.073 0.000 0.880 12 L CB -0.377 41.660 42.059 -0.037 0.000 1.192 12 L HN 0.584 nan 8.230 nan 0.000 0.463 13 E N 1.698 121.902 120.200 0.006 0.000 2.349 13 E HA 0.270 4.620 4.350 -0.001 0.000 0.290 13 E C -1.110 175.511 176.600 0.035 0.000 0.901 13 E CA -0.225 56.221 56.400 0.076 0.000 0.800 13 E CB 1.301 31.101 29.700 0.166 0.000 1.303 13 E HN 0.450 nan 8.360 nan 0.000 0.397 14 S N 5.681 121.325 115.700 -0.093 0.000 2.549 14 S HA 0.279 4.749 4.470 -0.001 0.000 0.279 14 S C -1.902 172.165 174.600 -0.889 0.000 1.321 14 S CA -0.740 57.232 58.200 -0.380 0.000 1.054 14 S CB 0.917 63.981 63.200 -0.227 0.000 0.899 14 S HN 0.480 nan 8.310 nan 0.000 0.497 15 P HA 0.229 nan 4.420 nan 0.000 0.262 15 P C -0.222 176.564 177.300 -0.857 0.000 1.651 15 P CA -0.153 62.338 63.100 -1.015 0.000 1.119 15 P CB -0.016 31.035 31.700 -1.082 0.000 1.552 16 Y N 0.014 120.079 120.300 -0.391 0.000 2.153 16 Y HA 0.029 4.579 4.550 -0.001 0.000 0.289 16 Y C 1.424 177.160 175.900 -0.273 0.000 1.127 16 Y CA 0.998 58.961 58.100 -0.228 0.000 1.131 16 Y CB -0.197 38.201 38.460 -0.103 0.000 0.995 16 Y HN -0.231 nan 8.280 nan 0.000 0.505 17 V N 1.206 121.073 119.914 -0.079 0.000 2.668 17 V HA 0.391 4.511 4.120 -0.001 0.000 0.304 17 V C -0.717 175.334 176.094 -0.071 0.000 1.071 17 V CA -0.952 61.280 62.300 -0.112 0.000 0.894 17 V CB 1.803 33.541 31.823 -0.141 0.000 1.008 17 V HN 0.092 nan 8.190 nan 0.000 0.425 18 M N 4.580 124.169 119.600 -0.018 0.000 2.484 18 M HA 0.613 5.092 4.480 -0.001 0.000 0.289 18 M C -0.928 175.449 176.300 0.130 0.000 1.206 18 M CA -0.515 54.807 55.300 0.037 0.000 0.892 18 M CB 2.765 35.363 32.600 -0.003 0.000 1.712 18 M HN 0.400 nan 8.290 nan 0.000 0.462 19 M N 2.133 121.789 119.600 0.092 0.000 2.185 19 M HA 0.336 4.815 4.480 -0.001 0.000 0.357 19 M C -0.218 176.118 176.300 0.060 0.000 1.260 19 M CA -0.312 54.985 55.300 -0.006 0.000 1.124 19 M CB 0.731 33.170 32.600 -0.268 0.000 1.600 19 M HN 0.546 nan 8.290 nan 0.000 0.467 20 K N 1.840 122.284 120.400 0.073 0.000 2.440 20 K HA -0.057 4.262 4.320 -0.001 0.000 0.270 20 K C 0.958 177.659 176.600 0.168 0.000 0.980 20 K CA 0.113 56.468 56.287 0.113 0.000 0.953 20 K CB 0.705 33.256 32.500 0.085 0.000 0.925 20 K HN 0.551 nan 8.250 nan 0.000 0.497 21 K N 2.107 122.577 120.400 0.117 0.000 2.103 21 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 21 K C 0.967 177.574 176.600 0.011 0.000 1.048 21 K CA 1.874 58.215 56.287 0.091 0.000 0.930 21 K CB 0.039 32.571 32.500 0.054 0.000 0.716 21 K HN 0.632 nan 8.250 nan 0.000 0.444 22 N N 0.589 119.285 118.700 -0.007 0.000 2.327 22 N HA -0.071 4.669 4.740 -0.001 0.000 0.231 22 N C 0.729 176.173 175.510 -0.109 0.000 1.130 22 N CA 0.182 53.184 53.050 -0.080 0.000 0.845 22 N CB -0.387 38.077 38.487 -0.038 0.000 1.073 22 N HN 0.489 nan 8.380 nan 0.000 0.496 23 H N 0.119 119.160 119.070 -0.048 0.000 2.426 23 H HA -0.009 4.546 4.556 -0.001 0.000 0.298 23 H C 1.134 176.414 175.328 -0.080 0.000 1.107 23 H CA 1.409 57.403 56.048 -0.090 0.000 1.298 23 H CB -0.059 29.624 29.762 -0.132 0.000 1.377 23 H HN 0.132 nan 8.280 nan 0.000 0.519 24 E N 0.559 120.482 120.200 -0.462 0.000 2.209 24 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 24 E C 1.595 178.133 176.600 -0.103 0.000 0.993 24 E CA 1.297 57.557 56.400 -0.233 0.000 0.819 24 E CB -0.135 29.399 29.700 -0.275 0.000 0.745 24 E HN 0.712 nan 8.360 nan 0.000 0.477 25 M N 0.307 119.849 119.600 -0.098 0.000 2.431 25 M HA 0.174 4.653 4.480 -0.001 0.000 0.237 25 M C 0.369 176.647 176.300 -0.036 0.000 1.130 25 M CA 0.149 55.415 55.300 -0.056 0.000 1.002 25 M CB 0.399 32.968 32.600 -0.052 0.000 1.524 25 M HN -0.114 nan 8.290 nan 0.000 0.482 26 L N -0.580 120.623 121.223 -0.033 0.000 2.286 26 L HA 0.574 4.914 4.340 -0.001 0.000 0.265 26 L C -0.215 176.635 176.870 -0.033 0.000 1.012 26 L CA -0.900 53.923 54.840 -0.028 0.000 0.818 26 L CB 1.829 43.871 42.059 -0.028 0.000 1.337 26 L HN 0.013 nan 8.230 nan 0.000 0.438 27 E N -0.497 119.682 120.200 -0.035 0.000 2.312 27 E HA 0.519 4.869 4.350 -0.001 0.000 0.267 27 E C -0.072 176.504 176.600 -0.039 0.000 0.894 27 E CA -0.206 56.173 56.400 -0.034 0.000 0.773 27 E CB 2.276 31.962 29.700 -0.022 0.000 1.241 27 E HN 0.774 nan 8.360 nan 0.000 0.432 28 G N 2.342 111.124 108.800 -0.029 0.000 2.634 28 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.309 28 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.309 28 G C 0.576 175.487 174.900 0.018 0.000 1.265 28 G CA 0.846 45.943 45.100 -0.006 0.000 0.998 28 G HN 0.780 nan 8.290 nan 0.000 0.551 29 N N 0.872 119.591 118.700 0.033 0.000 2.289 29 N HA -0.056 4.684 4.740 -0.001 0.000 0.184 29 N C 2.033 177.601 175.510 0.096 0.000 1.016 29 N CA 1.084 54.204 53.050 0.117 0.000 0.872 29 N CB -0.081 38.407 38.487 0.002 0.000 0.973 29 N HN 0.697 nan 8.380 nan 0.000 0.433 30 E N 1.658 121.864 120.200 0.010 0.000 2.333 30 E HA -0.141 4.208 4.350 -0.001 0.000 0.198 30 E C 1.595 178.159 176.600 -0.061 0.000 1.007 30 E CA 0.571 56.970 56.400 -0.002 0.000 0.845 30 E CB 0.176 29.870 29.700 -0.010 0.000 0.766 30 E HN 0.345 nan 8.360 nan 0.000 0.507 31 R N -0.746 119.627 120.500 -0.211 0.000 2.148 31 R HA -0.061 4.279 4.340 -0.001 0.000 0.227 31 R C 0.114 176.129 176.300 -0.476 0.000 1.103 31 R CA 0.785 56.641 56.100 -0.407 0.000 0.983 31 R CB -0.008 29.855 30.300 -0.728 0.000 0.874 31 R HN 0.153 nan 8.270 nan 0.000 0.451 32 Y N 0.270 120.581 120.300 0.019 0.000 2.567 32 Y HA 0.344 4.894 4.550 -0.001 0.000 0.333 32 Y C 0.098 176.009 175.900 0.018 0.000 1.106 32 Y CA -1.402 56.699 58.100 0.000 0.000 1.157 32 Y CB 1.236 39.684 38.460 -0.020 0.000 1.277 32 Y HN -0.005 nan 8.280 nan 0.000 0.490 33 E N -0.416 119.877 120.200 0.155 0.000 2.407 33 E HA 0.751 5.101 4.350 -0.001 0.000 0.279 33 E C -0.837 175.602 176.600 -0.270 0.000 1.012 33 E CA -1.106 55.333 56.400 0.065 0.000 0.800 33 E CB 2.239 32.071 29.700 0.219 0.000 1.276 33 E HN 0.966 nan 8.360 nan 0.000 0.452 34 G N 0.127 108.449 108.800 -0.796 0.000 2.369 34 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.307 34 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.307 34 G C -0.606 173.416 174.900 -1.464 0.000 1.327 34 G CA -0.311 43.759 45.100 -1.717 0.000 0.963 34 G HN 0.623 nan 8.290 nan 0.000 0.590 35 Y N -0.034 119.363 120.300 -1.506 0.000 2.114 35 Y HA -0.142 4.407 4.550 -0.001 0.000 0.282 35 Y C 2.967 178.763 175.900 -0.174 0.000 1.165 35 Y CA 3.113 60.875 58.100 -0.563 0.000 1.148 35 Y CB -0.465 37.966 38.460 -0.048 0.000 0.972 35 Y HN 0.545 nan 8.280 nan 0.000 0.504 36 C N -1.033 118.352 119.300 0.142 0.000 2.448 36 C HA -0.053 4.406 4.460 -0.001 0.000 0.280 36 C C 2.776 177.722 174.990 -0.073 0.000 1.398 36 C CA 0.758 59.813 59.018 0.063 0.000 1.774 36 C CB -1.159 26.644 27.740 0.105 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.170 121.028 119.914 -0.094 0.000 2.358 37 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 37 V C 2.100 178.197 176.094 0.005 0.000 1.047 37 V CA 2.133 64.424 62.300 -0.016 0.000 1.035 37 V CB -0.589 31.241 31.823 0.012 0.000 0.658 37 V HN 0.441 nan 8.190 nan 0.000 0.452 38 D N -0.109 120.279 120.400 -0.020 0.000 2.117 38 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 38 D C 1.940 178.187 176.300 -0.087 0.000 0.982 38 D CA 1.014 55.023 54.000 0.016 0.000 0.828 38 D CB -0.308 40.559 40.800 0.112 0.000 0.967 38 D HN 0.314 nan 8.370 nan 0.000 0.464 39 L N 1.040 122.137 121.223 -0.211 0.000 2.017 39 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 39 L C 2.124 178.872 176.870 -0.203 0.000 1.073 39 L CA 1.828 56.513 54.840 -0.258 0.000 0.745 39 L CB -0.871 40.965 42.059 -0.373 0.000 0.894 39 L HN -0.016 nan 8.230 nan 0.000 0.432 40 A N -0.464 122.240 122.820 -0.194 0.000 1.908 40 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 40 A C 2.460 179.819 177.584 -0.375 0.000 1.181 40 A CA 2.142 54.008 52.037 -0.284 0.000 0.627 40 A CB -1.257 17.601 19.000 -0.237 0.000 0.818 40 A HN 0.602 nan 8.150 nan 0.000 0.445 41 A N -0.613 122.122 122.820 -0.142 0.000 1.877 41 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 41 A C 1.970 179.502 177.584 -0.086 0.000 1.186 41 A CA 1.724 53.749 52.037 -0.020 0.000 0.620 41 A CB -0.469 18.595 19.000 0.107 0.000 0.822 41 A HN 0.459 nan 8.150 nan 0.000 0.443 42 E N 0.020 120.181 120.200 -0.064 0.000 2.058 42 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 42 E C 1.984 178.585 176.600 0.002 0.000 0.997 42 E CA 1.287 57.688 56.400 0.001 0.000 0.801 42 E CB -0.460 29.241 29.700 0.002 0.000 0.746 42 E HN 0.733 nan 8.360 nan 0.000 0.450 43 I N 0.997 121.494 120.570 -0.121 0.000 2.226 43 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 43 I C 2.486 178.388 176.117 -0.358 0.000 1.100 43 I CA 1.027 62.235 61.300 -0.152 0.000 1.374 43 I CB -0.324 37.592 38.000 -0.139 0.000 1.057 43 I HN -0.001 nan 8.210 nan 0.000 0.413 44 A N 0.678 123.152 122.820 -0.577 0.000 1.877 44 A HA -0.276 4.043 4.320 -0.001 0.000 0.216 44 A C 2.374 179.580 177.584 -0.631 0.000 1.186 44 A CA 1.990 53.392 52.037 -1.059 0.000 0.620 44 A CB -0.556 18.049 19.000 -0.658 0.000 0.822 44 A HN 0.316 nan 8.150 nan 0.000 0.443 45 K N -1.530 118.689 120.400 -0.302 0.000 2.097 45 K HA -0.209 4.110 4.320 -0.001 0.000 0.206 45 K C 1.854 178.307 176.600 -0.246 0.000 1.049 45 K CA 1.780 57.935 56.287 -0.221 0.000 0.933 45 K CB -0.229 32.170 32.500 -0.168 0.000 0.717 45 K HN 0.686 nan 8.250 nan 0.000 0.442 46 H N -1.766 117.197 119.070 -0.178 0.000 2.470 46 H HA 0.019 4.575 4.556 -0.001 0.000 0.289 46 H C 1.564 176.828 175.328 -0.106 0.000 1.033 46 H CA 1.282 57.261 56.048 -0.114 0.000 1.331 46 H CB 0.273 29.984 29.762 -0.084 0.000 1.414 46 H HN 0.198 nan 8.280 nan 0.000 0.545 47 C N -0.304 118.951 119.300 -0.075 0.000 2.799 47 C HA 0.358 4.818 4.460 -0.001 0.000 0.267 47 C C 1.315 176.295 174.990 -0.016 0.000 1.257 47 C CA 0.510 59.522 59.018 -0.011 0.000 1.702 47 C CB -0.676 27.121 27.740 0.096 0.000 1.934 47 C HN 0.814 nan 8.230 nan 0.000 0.594 48 G N 2.175 110.886 108.800 -0.149 0.000 2.370 48 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.295 48 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.295 48 G C -0.475 174.465 174.900 0.066 0.000 1.045 48 G CA 0.584 45.646 45.100 -0.064 0.000 1.199 48 G HN 0.819 nan 8.290 nan 0.000 0.513 49 F N -2.053 117.929 119.950 0.053 0.000 2.645 49 F HA 0.854 5.381 4.527 -0.000 0.000 0.310 49 F C -0.416 175.468 175.800 0.141 0.000 1.102 49 F CA -2.540 55.503 58.000 0.072 0.000 0.952 49 F CB 1.099 40.133 39.000 0.056 0.000 1.326 49 F HN 0.076 nan 8.300 nan 0.000 0.456 50 K N 1.357 122.055 120.400 0.498 0.000 2.110 50 K HA 0.561 4.880 4.320 -0.001 0.000 0.263 50 K C -1.657 175.246 176.600 0.506 0.000 0.975 50 K CA -0.784 55.731 56.287 0.380 0.000 0.895 50 K CB 1.899 34.492 32.500 0.156 0.000 1.060 50 K HN 0.808 nan 8.250 nan 0.000 0.448 51 Y N -1.194 119.238 120.300 0.221 0.000 2.625 51 Y HA 0.610 5.159 4.550 -0.001 0.000 0.338 51 Y C -1.266 174.691 175.900 0.095 0.000 1.123 51 Y CA -1.635 56.564 58.100 0.166 0.000 1.046 51 Y CB 1.149 39.774 38.460 0.276 0.000 1.299 51 Y HN 0.309 nan 8.280 nan 0.000 0.464 52 K N 2.284 122.741 120.400 0.095 0.000 2.413 52 K HA 0.533 4.853 4.320 -0.001 0.000 0.257 52 K C -1.966 174.699 176.600 0.109 0.000 0.946 52 K CA -0.634 55.662 56.287 0.016 0.000 0.823 52 K CB 0.992 33.501 32.500 0.014 0.000 1.109 52 K HN 0.890 nan 8.250 nan 0.000 0.427 53 L N 4.403 125.691 121.223 0.109 0.000 2.313 53 L HA 0.347 4.686 4.340 -0.001 0.000 0.282 53 L C 0.131 177.008 176.870 0.010 0.000 1.092 53 L CA -0.306 54.582 54.840 0.081 0.000 0.831 53 L CB 0.925 43.023 42.059 0.065 0.000 1.159 53 L HN 0.843 nan 8.230 nan 0.000 0.442 54 T N 1.252 115.782 114.554 -0.039 0.000 2.841 54 T HA 0.565 4.915 4.350 -0.001 0.000 0.283 54 T C -0.277 174.354 174.700 -0.114 0.000 1.000 54 T CA -0.896 61.177 62.100 -0.045 0.000 0.977 54 T CB 1.755 70.612 68.868 -0.018 0.000 0.979 54 T HN 0.129 nan 8.240 nan 0.000 0.446 55 I N 3.432 123.934 120.570 -0.114 0.000 2.371 55 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 55 I C 1.072 177.133 176.117 -0.093 0.000 1.028 55 I CA -1.117 60.098 61.300 -0.140 0.000 1.345 55 I CB 1.090 39.022 38.000 -0.115 0.000 1.407 55 I HN 0.656 nan 8.210 nan 0.000 0.501 56 V N 7.652 127.498 119.914 -0.113 0.000 2.584 56 V HA 0.006 4.125 4.120 -0.001 0.000 0.303 56 V C 1.661 177.720 176.094 -0.058 0.000 1.035 56 V CA 0.942 63.189 62.300 -0.087 0.000 1.172 56 V CB 0.902 32.653 31.823 -0.121 0.000 0.896 56 V HN 1.046 nan 8.190 nan 0.000 0.486 57 G N 5.072 113.854 108.800 -0.029 0.000 2.469 57 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 57 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 57 G C 0.827 175.722 174.900 -0.009 0.000 1.136 57 G CA 0.996 46.089 45.100 -0.012 0.000 0.759 57 G HN 1.030 nan 8.290 nan 0.000 0.562 58 D N -1.153 119.243 120.400 -0.008 0.000 2.363 58 D HA 0.255 4.894 4.640 -0.001 0.000 0.214 58 D C 1.601 177.894 176.300 -0.012 0.000 1.093 58 D CA 0.282 54.282 54.000 0.001 0.000 0.837 58 D CB -0.598 40.215 40.800 0.021 0.000 0.948 58 D HN 0.455 nan 8.370 nan 0.000 0.507 59 G N 0.409 109.183 108.800 -0.044 0.000 2.203 59 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.263 59 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.263 59 G C 0.075 174.926 174.900 -0.082 0.000 1.012 59 G CA 0.624 45.682 45.100 -0.070 0.000 0.749 59 G HN 0.497 nan 8.290 nan 0.000 0.512 60 K N -1.901 118.453 120.400 -0.076 0.000 2.295 60 K HA 0.630 4.949 4.320 -0.001 0.000 0.239 60 K C 0.609 177.137 176.600 -0.120 0.000 0.991 60 K CA -1.082 55.190 56.287 -0.024 0.000 0.845 60 K CB 1.134 33.674 32.500 0.066 0.000 1.197 60 K HN -0.009 nan 8.250 nan 0.000 0.441 61 Y N 0.174 120.496 120.300 0.035 0.000 2.177 61 Y HA 0.141 4.691 4.550 -0.001 0.000 0.291 61 Y C 1.121 177.067 175.900 0.077 0.000 1.117 61 Y CA 0.891 59.011 58.100 0.033 0.000 1.114 61 Y CB 0.555 39.028 38.460 0.022 0.000 1.017 61 Y HN 0.748 nan 8.280 nan 0.000 0.505 62 G N -0.623 108.354 108.800 0.295 0.000 2.110 62 G HA2 0.503 4.463 3.960 -0.001 0.000 0.218 62 G HA3 0.503 4.463 3.960 -0.001 0.000 0.218 62 G C -1.744 173.406 174.900 0.417 0.000 2.460 62 G CA -0.233 45.062 45.100 0.324 0.000 0.838 62 G HN 0.394 nan 8.290 nan 0.000 0.534 63 A N 2.433 125.458 122.820 0.341 0.000 2.475 63 A HA 0.920 5.239 4.320 -0.001 0.000 0.301 63 A C -0.269 177.207 177.584 -0.180 0.000 1.059 63 A CA -0.881 51.230 52.037 0.124 0.000 0.710 63 A CB 1.794 20.831 19.000 0.062 0.000 1.288 63 A HN 0.786 nan 8.150 nan 0.000 0.408 64 R N 1.762 121.842 120.500 -0.700 0.000 2.229 64 R HA 0.173 4.512 4.340 -0.001 0.000 0.328 64 R C -0.871 175.168 176.300 -0.434 0.000 1.009 64 R CA -0.510 55.021 56.100 -0.949 0.000 0.864 64 R CB 0.620 29.948 30.300 -1.620 0.000 1.085 64 R HN 0.845 nan 8.270 nan 0.000 0.453 65 D N 3.887 124.124 120.400 -0.272 0.000 2.479 65 D HA -0.076 4.564 4.640 -0.001 0.000 0.257 65 D C 0.800 177.005 176.300 -0.158 0.000 1.230 65 D CA 0.326 54.235 54.000 -0.152 0.000 0.912 65 D CB 1.041 41.786 40.800 -0.092 0.000 1.130 65 D HN 0.693 nan 8.370 nan 0.000 0.515 66 A N 4.153 126.896 122.820 -0.128 0.000 2.194 66 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 66 A C 1.413 178.952 177.584 -0.076 0.000 1.162 66 A CA 1.271 53.245 52.037 -0.104 0.000 0.674 66 A CB 0.163 19.118 19.000 -0.075 0.000 0.789 66 A HN 0.627 nan 8.150 nan 0.000 0.470 67 D N -3.113 117.247 120.400 -0.067 0.000 2.449 67 D HA 0.016 4.656 4.640 -0.001 0.000 0.255 67 D C 1.575 177.849 176.300 -0.043 0.000 1.121 67 D CA 1.191 55.163 54.000 -0.047 0.000 0.830 67 D CB 0.290 41.069 40.800 -0.035 0.000 1.280 67 D HN 0.556 nan 8.370 nan 0.000 0.522 68 T N -1.667 112.855 114.554 -0.053 0.000 3.023 68 T HA 0.139 4.489 4.350 -0.001 0.000 0.253 68 T C 0.886 175.560 174.700 -0.043 0.000 1.038 68 T CA 0.015 62.090 62.100 -0.042 0.000 0.962 68 T CB 0.374 69.219 68.868 -0.038 0.000 1.018 68 T HN -0.069 nan 8.240 nan 0.000 0.521 69 K N 0.536 120.893 120.400 -0.072 0.000 3.130 69 K HA -0.126 4.194 4.320 -0.001 0.000 0.282 69 K C -0.463 176.109 176.600 -0.047 0.000 1.145 69 K CA 0.597 56.837 56.287 -0.079 0.000 0.831 69 K CB -1.906 30.583 32.500 -0.018 0.000 1.226 69 K HN 0.569 nan 8.250 nan 0.000 0.478 70 I N 0.562 121.101 120.570 -0.050 0.000 2.377 70 I HA 0.225 4.395 4.170 -0.001 0.000 0.293 70 I C 0.263 176.425 176.117 0.074 0.000 0.987 70 I CA -0.759 60.591 61.300 0.084 0.000 1.185 70 I CB 0.779 38.802 38.000 0.038 0.000 1.341 70 I HN 0.014 nan 8.210 nan 0.000 0.455 71 W N 6.268 127.739 121.300 0.286 0.000 2.287 71 W HA 0.177 4.837 4.660 -0.001 0.000 0.313 71 W C 0.515 177.157 176.519 0.206 0.000 1.267 71 W CA -0.084 57.362 57.345 0.169 0.000 1.201 71 W CB 0.545 30.012 29.460 0.012 0.000 1.196 71 W HN 0.516 nan 8.180 nan 0.000 0.536 72 N N 1.748 120.650 118.700 0.336 0.000 2.725 72 N HA 0.779 5.519 4.740 -0.001 0.000 0.312 72 N C 0.648 176.282 175.510 0.206 0.000 1.295 72 N CA 0.039 53.227 53.050 0.230 0.000 0.914 72 N CB -0.187 38.382 38.487 0.136 0.000 1.177 72 N HN 0.669 nan 8.380 nan 0.000 0.601 73 G N -0.765 108.108 108.800 0.122 0.000 2.633 73 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.263 73 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.263 73 G C 0.649 175.566 174.900 0.029 0.000 1.310 73 G CA 0.584 45.720 45.100 0.060 0.000 0.914 73 G HN 0.680 nan 8.290 nan 0.000 0.569 74 M N -0.691 118.893 119.600 -0.027 0.000 2.159 74 M HA -0.095 4.385 4.480 -0.001 0.000 0.263 74 M C 2.774 179.030 176.300 -0.074 0.000 1.063 74 M CA 1.897 57.161 55.300 -0.060 0.000 1.110 74 M CB -0.497 32.050 32.600 -0.088 0.000 1.374 74 M HN 0.362 nan 8.290 nan 0.000 0.411 75 V N 0.226 120.108 119.914 -0.054 0.000 2.343 75 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 75 V C 2.569 178.523 176.094 -0.233 0.000 1.051 75 V CA 2.206 64.391 62.300 -0.191 0.000 1.036 75 V CB -1.562 30.139 31.823 -0.203 0.000 0.654 75 V HN 0.628 nan 8.190 nan 0.000 0.451 76 G N -0.386 108.393 108.800 -0.035 0.000 2.418 76 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 76 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 76 G C 1.431 176.298 174.900 -0.055 0.000 1.158 76 G CA 0.665 45.758 45.100 -0.010 0.000 0.771 76 G HN 0.503 nan 8.290 nan 0.000 0.545 77 E N 0.426 120.620 120.200 -0.010 0.000 2.118 77 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 77 E C 2.619 179.171 176.600 -0.081 0.000 0.992 77 E CA 0.636 57.030 56.400 -0.010 0.000 0.804 77 E CB -0.232 29.450 29.700 -0.030 0.000 0.741 77 E HN 0.472 nan 8.360 nan 0.000 0.458 78 L N 0.449 121.570 121.223 -0.171 0.000 2.068 78 L HA -0.090 4.250 4.340 -0.001 0.000 0.204 78 L C 2.656 179.367 176.870 -0.265 0.000 1.076 78 L CA 0.902 55.616 54.840 -0.210 0.000 0.753 78 L CB -0.631 41.275 42.059 -0.255 0.000 0.910 78 L HN 0.040 nan 8.230 nan 0.000 0.439 79 V N -3.952 115.700 119.914 -0.437 0.000 2.970 79 V HA -0.193 3.926 4.120 -0.001 0.000 0.260 79 V C 1.395 177.234 176.094 -0.426 0.000 1.100 79 V CA 1.139 63.127 62.300 -0.519 0.000 1.122 79 V CB -0.991 30.373 31.823 -0.764 0.000 0.721 79 V HN 0.334 nan 8.190 nan 0.000 0.483 80 Y N 1.762 122.039 120.300 -0.039 0.000 2.607 80 Y HA 0.653 5.203 4.550 -0.000 0.000 0.266 80 Y C 1.887 177.773 175.900 -0.025 0.000 1.178 80 Y CA -1.107 56.985 58.100 -0.015 0.000 1.226 80 Y CB -0.203 38.263 38.460 0.010 0.000 1.144 80 Y HN 0.379 nan 8.280 nan 0.000 0.528 81 G N 0.874 109.697 108.800 0.039 0.000 2.249 81 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.273 81 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.273 81 G C 1.069 175.976 174.900 0.013 0.000 1.036 81 G CA 0.714 45.820 45.100 0.010 0.000 0.824 81 G HN 0.494 nan 8.290 nan 0.000 0.504 82 K N -0.641 119.768 120.400 0.015 0.000 2.352 82 K HA 0.543 4.862 4.320 -0.001 0.000 0.194 82 K C 1.073 177.663 176.600 -0.016 0.000 1.038 82 K CA 0.892 57.185 56.287 0.010 0.000 1.023 82 K CB 0.713 33.232 32.500 0.033 0.000 0.840 82 K HN 0.730 nan 8.250 nan 0.000 0.519 83 A N 0.497 123.293 122.820 -0.039 0.000 2.556 83 A HA 0.331 4.650 4.320 -0.001 0.000 0.294 83 A C -0.806 176.730 177.584 -0.079 0.000 1.091 83 A CA -0.737 51.266 52.037 -0.055 0.000 0.704 83 A CB 1.269 20.233 19.000 -0.061 0.000 1.300 83 A HN -0.060 nan 8.150 nan 0.000 0.406 84 D N -0.146 120.201 120.400 -0.090 0.000 2.277 84 D HA 0.195 4.835 4.640 -0.001 0.000 0.209 84 D C 0.241 176.462 176.300 -0.131 0.000 0.970 84 D CA 1.240 55.169 54.000 -0.117 0.000 0.874 84 D CB 0.742 41.456 40.800 -0.144 0.000 0.982 84 D HN 0.488 nan 8.370 nan 0.000 0.504 85 I N -0.527 119.972 120.570 -0.118 0.000 2.908 85 I HA 0.458 4.627 4.170 -0.001 0.000 0.300 85 I C -2.054 174.011 176.117 -0.088 0.000 1.385 85 I CA -0.905 60.328 61.300 -0.110 0.000 1.004 85 I CB 2.244 40.178 38.000 -0.109 0.000 1.309 85 I HN -0.191 nan 8.210 nan 0.000 0.449 86 A N 7.705 130.478 122.820 -0.079 0.000 2.291 86 A HA 0.763 5.082 4.320 -0.001 0.000 0.311 86 A C -1.102 176.472 177.584 -0.017 0.000 1.224 86 A CA -0.418 51.583 52.037 -0.059 0.000 0.821 86 A CB 0.603 19.561 19.000 -0.070 0.000 1.172 86 A HN 0.554 nan 8.150 nan 0.000 0.494 87 I N 2.630 123.179 120.570 -0.035 0.000 2.405 87 I HA 0.625 4.795 4.170 -0.001 0.000 0.280 87 I C 0.263 176.357 176.117 -0.039 0.000 1.027 87 I CA 0.067 61.343 61.300 -0.040 0.000 1.161 87 I CB 1.269 39.212 38.000 -0.095 0.000 1.300 87 I HN 0.813 nan 8.210 nan 0.000 0.463 88 A N 7.802 130.641 122.820 0.032 0.000 2.515 88 A HA 0.644 4.963 4.320 -0.001 0.000 0.292 88 A C -2.819 174.776 177.584 0.018 0.000 1.065 88 A CA -0.872 51.153 52.037 -0.019 0.000 0.641 88 A CB 1.199 20.146 19.000 -0.088 0.000 1.306 88 A HN 0.369 nan 8.150 nan 0.000 0.441 89 P HA 0.278 nan 4.420 nan 0.000 0.235 89 P C -0.832 176.011 177.300 -0.760 0.000 1.765 89 P CA 0.237 62.664 63.100 -1.121 0.000 1.034 89 P CB -0.380 30.203 31.700 -1.861 0.000 1.984 90 L N 2.484 123.598 121.223 -0.181 0.000 2.255 90 L HA 0.311 4.650 4.340 -0.001 0.000 0.289 90 L C 0.100 177.025 176.870 0.091 0.000 1.046 90 L CA 0.010 54.905 54.840 0.091 0.000 0.816 90 L CB 0.671 42.900 42.059 0.284 0.000 1.197 90 L HN -0.028 nan 8.230 nan 0.000 0.427 91 T N 6.267 120.860 114.554 0.065 0.000 2.902 91 T HA 0.221 4.570 4.350 -0.001 0.000 0.301 91 T C 0.616 175.127 174.700 -0.316 0.000 1.012 91 T CA 0.193 62.273 62.100 -0.033 0.000 1.151 91 T CB -0.136 68.709 68.868 -0.039 0.000 0.946 91 T HN 0.399 nan 8.240 nan 0.000 0.542 92 I N 4.575 124.782 120.570 -0.604 0.000 2.505 92 I HA 0.177 4.347 4.170 -0.001 0.000 0.287 92 I C 1.176 177.018 176.117 -0.458 0.000 1.104 92 I CA 0.015 60.680 61.300 -1.058 0.000 1.387 92 I CB 0.032 37.513 38.000 -0.865 0.000 1.404 92 I HN 0.720 nan 8.210 nan 0.000 0.528 93 T N 2.795 117.197 114.554 -0.253 0.000 2.901 93 T HA 0.340 4.690 4.350 -0.001 0.000 0.293 93 T C 0.509 175.240 174.700 0.052 0.000 1.084 93 T CA -0.909 61.160 62.100 -0.051 0.000 1.008 93 T CB 1.840 70.725 68.868 0.027 0.000 1.170 93 T HN 0.367 nan 8.240 nan 0.000 0.509 94 L N 2.516 123.768 121.223 0.048 0.000 1.970 94 L HA -0.032 4.307 4.340 -0.001 0.000 0.212 94 L C 2.686 179.629 176.870 0.121 0.000 1.071 94 L CA 2.684 57.568 54.840 0.072 0.000 0.751 94 L CB -1.032 41.056 42.059 0.047 0.000 0.889 94 L HN 0.795 nan 8.230 nan 0.000 0.432 95 V N -2.373 117.635 119.914 0.156 0.000 2.594 95 V HA -0.214 3.906 4.120 -0.001 0.000 0.253 95 V C 2.553 178.825 176.094 0.297 0.000 1.069 95 V CA 1.899 64.347 62.300 0.248 0.000 1.082 95 V CB -1.059 30.936 31.823 0.287 0.000 0.680 95 V HN 0.502 nan 8.190 nan 0.000 0.469 96 R N 0.364 121.010 120.500 0.243 0.000 2.075 96 R HA -0.034 4.306 4.340 -0.001 0.000 0.226 96 R C 2.417 178.742 176.300 0.042 0.000 1.114 96 R CA 1.446 57.608 56.100 0.104 0.000 0.972 96 R CB -0.308 30.184 30.300 0.321 0.000 0.869 96 R HN 0.613 nan 8.270 nan 0.000 0.437 97 E N 1.256 121.589 120.200 0.222 0.000 2.333 97 E HA -0.172 4.178 4.350 -0.001 0.000 0.198 97 E C 1.215 177.827 176.600 0.020 0.000 1.007 97 E CA 1.092 57.590 56.400 0.164 0.000 0.845 97 E CB 0.168 30.002 29.700 0.223 0.000 0.766 97 E HN 0.327 nan 8.360 nan 0.000 0.507 98 E N -0.669 119.545 120.200 0.023 0.000 2.274 98 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 98 E C 1.743 178.305 176.600 -0.063 0.000 0.996 98 E CA 1.272 57.678 56.400 0.010 0.000 0.840 98 E CB 0.337 30.080 29.700 0.072 0.000 0.772 98 E HN 0.376 nan 8.360 nan 0.000 0.491 99 V N -1.486 118.318 119.914 -0.185 0.000 3.645 99 V HA 0.289 4.408 4.120 -0.001 0.000 0.275 99 V C 0.666 176.540 176.094 -0.367 0.000 1.356 99 V CA -0.321 61.794 62.300 -0.308 0.000 1.051 99 V CB -0.419 31.070 31.823 -0.557 0.000 0.828 99 V HN 0.129 nan 8.190 nan 0.000 0.441 100 I N -3.286 117.065 120.570 -0.366 0.000 3.102 100 I HA 0.717 4.886 4.170 -0.001 0.000 0.310 100 I C -1.744 174.151 176.117 -0.369 0.000 1.246 100 I CA -0.822 60.236 61.300 -0.404 0.000 0.979 100 I CB 2.191 39.856 38.000 -0.558 0.000 1.267 100 I HN -0.211 nan 8.210 nan 0.000 0.451 101 D N 2.109 122.310 120.400 -0.333 0.000 2.175 101 D HA 0.560 5.199 4.640 -0.001 0.000 0.248 101 D C -1.306 174.816 176.300 -0.296 0.000 1.047 101 D CA 0.295 54.169 54.000 -0.211 0.000 0.883 101 D CB 1.834 42.567 40.800 -0.112 0.000 1.180 101 D HN 0.276 nan 8.370 nan 0.000 0.438 102 F N 0.538 120.472 119.950 -0.026 0.000 2.495 102 F HA 0.237 4.764 4.527 -0.001 0.000 0.327 102 F C 1.073 176.882 175.800 0.015 0.000 1.103 102 F CA -0.812 57.187 58.000 -0.002 0.000 0.949 102 F CB 1.491 40.487 39.000 -0.006 0.000 1.142 102 F HN 0.136 nan 8.300 nan 0.000 0.457 103 S N 2.417 118.278 115.700 0.268 0.000 2.634 103 S HA 0.405 4.874 4.470 -0.001 0.000 0.261 103 S C -0.022 174.673 174.600 0.159 0.000 1.271 103 S CA -1.034 57.272 58.200 0.176 0.000 0.985 103 S CB 0.594 63.904 63.200 0.182 0.000 0.968 103 S HN 0.379 nan 8.310 nan 0.000 0.568 104 K N 1.804 122.266 120.400 0.104 0.000 2.336 104 K HA 0.259 4.579 4.320 -0.001 0.000 0.262 104 K C -2.324 174.311 176.600 0.058 0.000 0.992 104 K CA -1.843 54.477 56.287 0.056 0.000 0.927 104 K CB -0.515 32.008 32.500 0.038 0.000 0.956 104 K HN 0.546 nan 8.250 nan 0.000 0.495 105 P HA -0.053 nan 4.420 nan 0.000 0.264 105 P C 0.121 177.415 177.300 -0.010 0.000 1.193 105 P CA 0.219 63.251 63.100 -0.112 0.000 0.763 105 P CB 0.086 31.667 31.700 -0.198 0.000 0.810 106 F N 1.475 121.467 119.950 0.070 0.000 2.749 106 F HA 0.498 5.025 4.527 -0.001 0.000 0.300 106 F C 0.568 176.436 175.800 0.114 0.000 1.103 106 F CA -0.467 57.600 58.000 0.111 0.000 1.342 106 F CB 0.155 39.261 39.000 0.177 0.000 1.098 106 F HN 0.134 nan 8.300 nan 0.000 0.586 107 M N 0.371 119.804 119.600 -0.280 0.000 2.414 107 M HA 0.461 4.940 4.480 -0.001 0.000 0.287 107 M C -1.438 174.594 176.300 -0.448 0.000 1.181 107 M CA -0.294 54.866 55.300 -0.233 0.000 0.933 107 M CB 2.111 34.648 32.600 -0.105 0.000 1.732 107 M HN -0.080 nan 8.290 nan 0.000 0.486 108 S N 3.864 119.348 115.700 -0.360 0.000 2.690 108 S HA 0.960 5.430 4.470 -0.001 0.000 0.291 108 S C -0.908 173.414 174.600 -0.462 0.000 1.138 108 S CA -0.793 57.174 58.200 -0.387 0.000 1.013 108 S CB 1.566 64.619 63.200 -0.245 0.000 1.053 108 S HN 0.677 nan 8.310 nan 0.000 0.539 109 L N -2.015 118.948 121.223 -0.434 0.000 3.119 109 L HA 0.990 5.330 4.340 -0.001 0.000 0.283 109 L C -0.650 176.037 176.870 -0.306 0.000 1.028 109 L CA -0.987 53.624 54.840 -0.383 0.000 0.975 109 L CB 1.169 42.909 42.059 -0.532 0.000 1.543 109 L HN 0.833 nan 8.230 nan 0.000 0.390 110 G N -0.037 108.609 108.800 -0.257 0.000 2.523 110 G HA2 0.518 4.478 3.960 -0.001 0.000 0.291 110 G HA3 0.518 4.478 3.960 -0.001 0.000 0.291 110 G C -1.575 173.171 174.900 -0.257 0.000 1.450 110 G CA -0.939 44.000 45.100 -0.268 0.000 0.790 110 G HN 0.732 nan 8.290 nan 0.000 0.496 111 I N 1.722 122.082 120.570 -0.350 0.000 2.618 111 I HA 0.333 4.503 4.170 -0.001 0.000 0.284 111 I C 0.904 176.883 176.117 -0.230 0.000 1.146 111 I CA 0.382 61.487 61.300 -0.325 0.000 1.425 111 I CB 1.006 38.685 38.000 -0.534 0.000 1.383 111 I HN 0.611 nan 8.210 nan 0.000 0.562 112 S N 6.462 122.071 115.700 -0.153 0.000 2.661 112 S HA 0.712 5.181 4.470 -0.001 0.000 0.285 112 S C -0.764 173.788 174.600 -0.080 0.000 1.138 112 S CA -0.969 57.173 58.200 -0.098 0.000 0.855 112 S CB 1.874 65.035 63.200 -0.065 0.000 1.136 112 S HN 0.402 nan 8.310 nan 0.000 0.484 113 I N 1.712 122.252 120.570 -0.049 0.000 2.339 113 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 113 I C -0.235 175.873 176.117 -0.016 0.000 0.994 113 I CA -0.437 60.835 61.300 -0.046 0.000 1.191 113 I CB 1.633 39.605 38.000 -0.047 0.000 1.343 113 I HN 0.620 nan 8.210 nan 0.000 0.458 114 M N 8.638 128.240 119.600 0.003 0.000 2.205 114 M HA 0.632 5.112 4.480 -0.001 0.000 0.344 114 M C -1.121 175.212 176.300 0.056 0.000 1.085 114 M CA -0.528 54.808 55.300 0.061 0.000 1.001 114 M CB 1.335 34.018 32.600 0.139 0.000 1.626 114 M HN 0.625 nan 8.290 nan 0.000 0.442 115 I N 0.967 121.567 120.570 0.050 0.000 2.892 115 I HA 0.582 4.752 4.170 -0.001 0.000 0.306 115 I C -1.039 175.113 176.117 0.058 0.000 1.078 115 I CA -1.136 60.188 61.300 0.041 0.000 1.032 115 I CB 1.988 39.998 38.000 0.016 0.000 1.229 115 I HN 0.692 nan 8.210 nan 0.000 0.435 116 K N 3.024 123.461 120.400 0.062 0.000 2.270 116 K HA 0.232 4.551 4.320 -0.001 0.000 0.276 116 K C -0.207 176.419 176.600 0.044 0.000 1.023 116 K CA -0.431 55.892 56.287 0.060 0.000 0.955 116 K CB 0.812 33.350 32.500 0.064 0.000 0.975 116 K HN 0.611 nan 8.250 nan 0.000 0.471 117 K N 1.659 122.083 120.400 0.040 0.000 2.530 117 K HA -0.108 4.211 4.320 -0.001 0.000 0.280 117 K C 0.704 177.320 176.600 0.028 0.000 1.004 117 K CA 1.561 57.867 56.287 0.032 0.000 1.071 117 K CB 0.155 32.673 32.500 0.030 0.000 0.876 117 K HN 0.938 nan 8.250 nan 0.000 0.487 118 G N 2.301 111.115 108.800 0.023 0.000 2.213 118 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.226 118 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.226 118 G C 0.157 175.068 174.900 0.018 0.000 0.992 118 G CA 0.021 45.132 45.100 0.019 0.000 0.632 118 G HN 0.603 nan 8.290 nan 0.000 0.511 119 T N 4.162 118.728 114.554 0.020 0.000 2.853 119 T HA 0.446 4.796 4.350 -0.001 0.000 0.298 119 T C -1.546 173.158 174.700 0.006 0.000 0.978 119 T CA 0.197 62.307 62.100 0.016 0.000 1.152 119 T CB 1.603 70.482 68.868 0.018 0.000 0.914 119 T HN 0.236 nan 8.240 nan 0.000 0.539 120 P HA 0.279 nan 4.420 nan 0.000 0.226 120 P C -0.894 176.397 177.300 -0.015 0.000 1.783 120 P CA -0.036 63.061 63.100 -0.004 0.000 0.980 120 P CB -0.242 31.457 31.700 -0.001 0.000 1.967 121 I N 2.017 122.575 120.570 -0.019 0.000 2.656 121 I HA 0.176 4.346 4.170 -0.001 0.000 0.292 121 I C 0.920 177.019 176.117 -0.029 0.000 1.144 121 I CA -0.591 60.687 61.300 -0.037 0.000 1.038 121 I CB 2.743 40.708 38.000 -0.058 0.000 1.244 121 I HN 0.181 nan 8.210 nan 0.000 0.420 122 E N 2.904 123.086 120.200 -0.031 0.000 2.743 122 E HA 0.213 4.563 4.350 -0.001 0.000 0.222 122 E C -0.246 176.343 176.600 -0.020 0.000 0.959 122 E CA -0.138 56.249 56.400 -0.020 0.000 1.198 122 E CB 1.073 30.765 29.700 -0.013 0.000 1.100 122 E HN 0.509 nan 8.360 nan 0.000 0.518 123 S N -1.039 114.643 115.700 -0.030 0.000 2.611 123 S HA 0.618 5.088 4.470 -0.001 0.000 0.268 123 S C 0.703 175.287 174.600 -0.027 0.000 1.156 123 S CA -0.305 57.887 58.200 -0.014 0.000 0.817 123 S CB 1.143 64.340 63.200 -0.004 0.000 1.122 123 S HN 0.082 nan 8.310 nan 0.000 0.466 124 A N 0.853 123.693 122.820 0.033 0.000 1.902 124 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 124 A C 1.923 179.513 177.584 0.010 0.000 1.181 124 A CA 1.967 54.045 52.037 0.068 0.000 0.623 124 A CB -1.270 17.928 19.000 0.329 0.000 0.818 124 A HN 0.976 nan 8.150 nan 0.000 0.443 125 E N -0.313 119.896 120.200 0.015 0.000 2.118 125 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 125 E C 1.324 177.893 176.600 -0.051 0.000 0.992 125 E CA 1.301 57.689 56.400 -0.019 0.000 0.804 125 E CB -0.100 29.584 29.700 -0.028 0.000 0.741 125 E HN 0.540 nan 8.360 nan 0.000 0.458 126 D N 0.416 120.778 120.400 -0.063 0.000 2.087 126 D HA -0.186 4.453 4.640 -0.001 0.000 0.192 126 D C 2.062 178.284 176.300 -0.130 0.000 0.993 126 D CA 0.983 54.937 54.000 -0.077 0.000 0.828 126 D CB -0.341 40.417 40.800 -0.070 0.000 0.968 126 D HN 0.219 nan 8.370 nan 0.000 0.448 127 L N 0.912 121.997 121.223 -0.229 0.000 2.012 127 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 127 L C 2.562 179.208 176.870 -0.373 0.000 1.073 127 L CA 1.612 56.181 54.840 -0.453 0.000 0.748 127 L CB -0.672 40.847 42.059 -0.899 0.000 0.891 127 L HN 0.106 nan 8.230 nan 0.000 0.431 128 S N -0.538 115.022 115.700 -0.233 0.000 2.440 128 S HA -0.214 4.256 4.470 -0.001 0.000 0.238 128 S C 1.789 176.384 174.600 -0.009 0.000 1.010 128 S CA 1.086 59.263 58.200 -0.039 0.000 0.972 128 S CB -0.316 62.909 63.200 0.041 0.000 0.774 128 S HN 0.419 nan 8.310 nan 0.000 0.501 129 K N 0.724 121.101 120.400 -0.038 0.000 2.426 129 K HA 0.116 4.436 4.320 -0.001 0.000 0.193 129 K C 0.626 177.216 176.600 -0.017 0.000 1.028 129 K CA 0.269 56.546 56.287 -0.017 0.000 1.047 129 K CB 0.166 32.654 32.500 -0.021 0.000 0.821 129 K HN 0.735 nan 8.250 nan 0.000 0.513 130 Q N -1.609 118.170 119.800 -0.034 0.000 2.668 130 Q HA 0.295 4.635 4.340 -0.001 0.000 0.298 130 Q C 0.407 176.382 176.000 -0.041 0.000 1.071 130 Q CA -0.781 55.008 55.803 -0.023 0.000 0.789 130 Q CB 1.115 29.839 28.738 -0.022 0.000 1.497 130 Q HN -0.041 nan 8.270 nan 0.000 0.460 131 T N -5.067 109.481 114.554 -0.009 0.000 3.028 131 T HA 0.134 4.483 4.350 -0.001 0.000 0.262 131 T C 1.143 175.875 174.700 0.053 0.000 0.916 131 T CA 0.406 62.510 62.100 0.007 0.000 0.873 131 T CB -0.158 68.765 68.868 0.091 0.000 1.232 131 T HN 0.636 nan 8.240 nan 0.000 0.529 132 E N 1.609 121.834 120.200 0.041 0.000 2.097 132 E HA -0.031 4.318 4.350 -0.001 0.000 0.196 132 E C 0.106 176.744 176.600 0.064 0.000 1.000 132 E CA 0.984 57.412 56.400 0.047 0.000 0.804 132 E CB -0.259 29.460 29.700 0.032 0.000 0.740 132 E HN 0.669 nan 8.360 nan 0.000 0.454 133 I N 1.721 122.329 120.570 0.062 0.000 2.291 133 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 133 I C 0.092 176.295 176.117 0.143 0.000 1.050 133 I CA -0.722 60.629 61.300 0.086 0.000 1.245 133 I CB 1.164 39.193 38.000 0.048 0.000 1.405 133 I HN 0.136 nan 8.210 nan 0.000 0.478 134 A N 7.241 130.168 122.820 0.179 0.000 2.366 134 A HA 0.564 4.883 4.320 -0.001 0.000 0.249 134 A C -0.784 176.915 177.584 0.193 0.000 1.084 134 A CA 0.142 52.314 52.037 0.225 0.000 0.794 134 A CB 0.285 19.451 19.000 0.276 0.000 1.034 134 A HN 0.721 nan 8.150 nan 0.000 0.491 135 Y N -2.044 118.294 120.300 0.063 0.000 2.519 135 Y HA 0.717 5.267 4.550 -0.001 0.000 0.336 135 Y C -0.035 175.840 175.900 -0.041 0.000 1.089 135 Y CA -0.429 57.549 58.100 -0.203 0.000 1.025 135 Y CB 0.731 39.066 38.460 -0.210 0.000 1.318 135 Y HN 1.109 nan 8.280 nan 0.000 0.452 136 G N 0.367 109.191 108.800 0.039 0.000 2.706 136 G HA2 0.681 4.640 3.960 -0.001 0.000 0.307 136 G HA3 0.681 4.640 3.960 -0.001 0.000 0.307 136 G C -1.204 173.877 174.900 0.301 0.000 1.307 136 G CA -0.386 44.770 45.100 0.093 0.000 0.790 136 G HN 1.257 nan 8.290 nan 0.000 0.503 137 T N -2.760 112.054 114.554 0.433 0.000 2.696 137 T HA 0.641 4.991 4.350 -0.001 0.000 0.291 137 T C -0.733 174.358 174.700 0.651 0.000 1.095 137 T CA -0.743 61.672 62.100 0.524 0.000 1.026 137 T CB 1.264 70.383 68.868 0.418 0.000 1.390 137 T HN 0.550 nan 8.240 nan 0.000 0.513 138 L N 1.954 123.489 121.223 0.520 0.000 2.483 138 L HA 0.219 4.558 4.340 -0.001 0.000 0.275 138 L C 1.586 178.645 176.870 0.315 0.000 1.220 138 L CA 0.394 55.468 54.840 0.390 0.000 0.833 138 L CB -0.073 42.152 42.059 0.278 0.000 1.102 138 L HN 0.844 nan 8.230 nan 0.000 0.490 139 D N -0.106 120.417 120.400 0.206 0.000 2.263 139 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 139 D C 0.614 176.898 176.300 -0.027 0.000 0.971 139 D CA 0.838 54.854 54.000 0.027 0.000 0.867 139 D CB 0.521 41.340 40.800 0.033 0.000 0.929 139 D HN 0.626 nan 8.370 nan 0.000 0.492 140 S N -2.357 113.376 115.700 0.054 0.000 2.671 140 S HA 0.714 5.184 4.470 -0.001 0.000 0.277 140 S C 0.017 174.662 174.600 0.075 0.000 1.165 140 S CA 0.014 58.239 58.200 0.042 0.000 0.822 140 S CB 2.474 65.692 63.200 0.030 0.000 1.150 140 S HN 0.315 nan 8.310 nan 0.000 0.479 141 G N 0.485 109.318 108.800 0.055 0.000 2.423 141 G HA2 0.158 4.118 3.960 -0.001 0.000 0.684 141 G HA3 0.158 4.118 3.960 -0.001 0.000 0.684 141 G C 0.471 175.399 174.900 0.048 0.000 1.309 141 G CA 0.400 45.533 45.100 0.054 0.000 0.950 141 G HN 1.952 nan 8.290 nan 0.000 0.587 142 S N -1.403 114.315 115.700 0.030 0.000 2.423 142 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 142 S C 2.171 176.800 174.600 0.048 0.000 1.014 142 S CA 2.452 60.664 58.200 0.021 0.000 0.965 142 S CB -0.355 62.838 63.200 -0.011 0.000 0.785 142 S HN 1.045 nan 8.310 nan 0.000 0.495 143 T N 2.371 116.964 114.554 0.065 0.000 2.674 143 T HA -0.054 4.296 4.350 -0.001 0.000 0.265 143 T C 1.760 176.642 174.700 0.303 0.000 1.039 143 T CA 1.673 63.849 62.100 0.127 0.000 1.150 143 T CB -0.320 68.622 68.868 0.123 0.000 0.864 143 T HN 0.586 nan 8.240 nan 0.000 0.427 144 K N 0.743 121.301 120.400 0.263 0.000 2.032 144 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 144 K C 2.258 178.887 176.600 0.047 0.000 1.048 144 K CA 1.277 57.732 56.287 0.281 0.000 0.927 144 K CB 0.020 32.642 32.500 0.205 0.000 0.712 144 K HN 0.111 nan 8.250 nan 0.000 0.441 145 E N 0.216 120.415 120.200 -0.003 0.000 2.110 145 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 145 E C 1.739 178.255 176.600 -0.140 0.000 0.988 145 E CA 0.886 57.218 56.400 -0.113 0.000 0.804 145 E CB -0.360 29.308 29.700 -0.054 0.000 0.745 145 E HN 0.369 nan 8.360 nan 0.000 0.458 146 F N 0.707 120.540 119.950 -0.193 0.000 2.091 146 F HA -0.253 4.274 4.527 -0.001 0.000 0.299 146 F C 2.028 177.600 175.800 -0.380 0.000 1.103 146 F CA 1.440 59.260 58.000 -0.299 0.000 1.228 146 F CB -0.434 38.330 39.000 -0.394 0.000 0.984 146 F HN -0.089 nan 8.300 nan 0.000 0.477 147 F N 0.459 120.287 119.950 -0.204 0.000 2.146 147 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 147 F C 2.751 178.101 175.800 -0.751 0.000 1.096 147 F CA 1.763 59.588 58.000 -0.291 0.000 1.275 147 F CB -0.875 38.211 39.000 0.144 0.000 1.008 147 F HN -0.135 nan 8.300 nan 0.000 0.480 148 R N 0.657 120.500 120.500 -1.095 0.000 2.105 148 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 148 R C 1.911 177.818 176.300 -0.656 0.000 1.135 148 R CA 1.611 56.811 56.100 -1.500 0.000 0.967 148 R CB -0.098 29.566 30.300 -1.059 0.000 0.861 148 R HN 0.253 nan 8.270 nan 0.000 0.442 149 R N -0.435 119.788 120.500 -0.462 0.000 2.290 149 R HA 0.122 4.462 4.340 -0.001 0.000 0.197 149 R C 0.781 176.906 176.300 -0.292 0.000 0.913 149 R CA -0.043 55.877 56.100 -0.299 0.000 1.040 149 R CB 0.352 30.511 30.300 -0.235 0.000 0.992 149 R HN -0.022 nan 8.270 nan 0.000 0.500 150 S N 1.303 116.757 115.700 -0.410 0.000 2.558 150 S HA -0.019 4.450 4.470 -0.001 0.000 0.288 150 S C 0.750 175.268 174.600 -0.137 0.000 1.318 150 S CA 0.218 58.203 58.200 -0.358 0.000 1.056 150 S CB 0.606 63.539 63.200 -0.445 0.000 0.853 150 S HN 0.205 nan 8.310 nan 0.000 0.505 151 K N 3.121 123.462 120.400 -0.099 0.000 2.358 151 K HA 0.258 4.577 4.320 -0.001 0.000 0.200 151 K C -0.256 176.325 176.600 -0.031 0.000 1.030 151 K CA -0.232 56.028 56.287 -0.045 0.000 1.097 151 K CB 0.289 32.762 32.500 -0.045 0.000 0.862 151 K HN 0.489 nan 8.250 nan 0.000 0.534 152 I N 1.622 122.172 120.570 -0.033 0.000 2.416 152 I HA 0.039 4.209 4.170 -0.001 0.000 0.288 152 I C 1.671 177.739 176.117 -0.082 0.000 1.051 152 I CA 0.060 61.302 61.300 -0.096 0.000 1.375 152 I CB 0.641 38.513 38.000 -0.214 0.000 1.407 152 I HN 0.106 nan 8.210 nan 0.000 0.516 153 A N 6.994 129.761 122.820 -0.088 0.000 1.869 153 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 153 A C 2.222 179.795 177.584 -0.018 0.000 1.203 153 A CA 2.292 54.307 52.037 -0.037 0.000 0.638 153 A CB -0.814 18.158 19.000 -0.047 0.000 0.831 153 A HN 0.588 nan 8.150 nan 0.000 0.450 154 V N -1.007 118.829 119.914 -0.129 0.000 2.287 154 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 154 V C 2.395 178.583 176.094 0.157 0.000 1.053 154 V CA 2.231 64.487 62.300 -0.073 0.000 1.027 154 V CB -1.036 30.646 31.823 -0.236 0.000 0.646 154 V HN 0.549 nan 8.190 nan 0.000 0.447 155 F N 0.623 120.682 119.950 0.181 0.000 2.186 155 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 155 F C 2.235 178.267 175.800 0.388 0.000 1.090 155 F CA 1.287 59.476 58.000 0.314 0.000 1.307 155 F CB -1.087 37.935 39.000 0.037 0.000 1.019 155 F HN 0.300 nan 8.300 nan 0.000 0.489 156 D N 0.262 120.896 120.400 0.389 0.000 2.144 156 D HA -0.176 4.464 4.640 -0.001 0.000 0.200 156 D C 2.219 178.751 176.300 0.387 0.000 0.978 156 D CA 1.139 55.355 54.000 0.361 0.000 0.833 156 D CB -0.086 40.838 40.800 0.208 0.000 0.961 156 D HN 0.160 nan 8.370 nan 0.000 0.470 157 K N -0.474 120.108 120.400 0.304 0.000 2.097 157 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 157 K C 2.083 178.886 176.600 0.339 0.000 1.050 157 K CA 0.957 57.399 56.287 0.258 0.000 0.938 157 K CB -0.055 32.553 32.500 0.181 0.000 0.718 157 K HN 0.217 nan 8.250 nan 0.000 0.442 158 M N -0.382 119.483 119.600 0.442 0.000 2.175 158 M HA -0.171 4.308 4.480 -0.001 0.000 0.264 158 M C 2.042 178.613 176.300 0.452 0.000 1.063 158 M CA 1.424 57.032 55.300 0.514 0.000 1.119 158 M CB -0.408 32.517 32.600 0.542 0.000 1.377 158 M HN 0.402 nan 8.290 nan 0.000 0.415 159 W N 1.112 122.593 121.300 0.302 0.000 2.355 159 W HA -0.199 4.461 4.660 -0.001 0.000 0.309 159 W C 1.704 178.322 176.519 0.165 0.000 1.206 159 W CA 1.718 59.203 57.345 0.233 0.000 1.284 159 W CB -0.331 29.310 29.460 0.302 0.000 1.145 159 W HN 0.124 nan 8.180 nan 0.000 0.502 160 T N 0.374 114.982 114.554 0.090 0.000 2.788 160 T HA -0.308 4.042 4.350 -0.001 0.000 0.268 160 T C 1.326 175.944 174.700 -0.137 0.000 1.044 160 T CA 1.996 64.040 62.100 -0.093 0.000 1.139 160 T CB -0.818 68.087 68.868 0.063 0.000 0.867 160 T HN 0.414 nan 8.240 nan 0.000 0.454 161 Y N 1.396 121.634 120.300 -0.104 0.000 2.145 161 Y HA -0.086 4.463 4.550 -0.001 0.000 0.286 161 Y C 2.263 177.976 175.900 -0.312 0.000 1.145 161 Y CA 1.306 59.306 58.100 -0.167 0.000 1.148 161 Y CB -0.431 37.960 38.460 -0.115 0.000 0.981 161 Y HN 0.102 nan 8.280 nan 0.000 0.507 162 M N 0.129 119.406 119.600 -0.539 0.000 2.108 162 M HA -0.229 4.251 4.480 -0.001 0.000 0.261 162 M C 2.238 178.154 176.300 -0.640 0.000 1.066 162 M CA 1.899 56.766 55.300 -0.722 0.000 1.107 162 M CB -0.308 32.071 32.600 -0.369 0.000 1.356 162 M HN 0.247 nan 8.290 nan 0.000 0.406 163 R N -0.249 119.908 120.500 -0.572 0.000 2.115 163 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 163 R C 2.291 178.399 176.300 -0.320 0.000 1.111 163 R CA 1.757 57.604 56.100 -0.422 0.000 0.976 163 R CB -0.363 29.578 30.300 -0.600 0.000 0.870 163 R HN 0.452 nan 8.270 nan 0.000 0.445 164 S N 0.114 115.587 115.700 -0.378 0.000 2.524 164 S HA 0.209 4.679 4.470 -0.001 0.000 0.216 164 S C 0.936 175.331 174.600 -0.342 0.000 0.987 164 S CA -0.154 57.872 58.200 -0.289 0.000 0.909 164 S CB 0.333 63.403 63.200 -0.217 0.000 0.781 164 S HN 0.242 nan 8.310 nan 0.000 0.521 165 A N 1.660 124.140 122.820 -0.567 0.000 2.498 165 A HA 0.442 4.762 4.320 -0.001 0.000 0.239 165 A C 0.144 177.539 177.584 -0.315 0.000 1.068 165 A CA -0.049 51.649 52.037 -0.564 0.000 0.766 165 A CB 0.079 18.493 19.000 -0.977 0.000 1.003 165 A HN 0.596 nan 8.150 nan 0.000 0.497 166 E N 2.165 122.242 120.200 -0.205 0.000 2.275 166 E HA 0.440 4.789 4.350 -0.001 0.000 0.270 166 E C -2.327 174.219 176.600 -0.090 0.000 0.882 166 E CA -1.583 54.740 56.400 -0.128 0.000 0.758 166 E CB 1.400 31.045 29.700 -0.093 0.000 1.195 166 E HN 0.757 nan 8.360 nan 0.000 0.419 167 P HA 0.031 nan 4.420 nan 0.000 0.275 167 P C -0.060 177.172 177.300 -0.114 0.000 1.270 167 P CA -0.526 62.525 63.100 -0.081 0.000 0.791 167 P CB 0.603 32.264 31.700 -0.066 0.000 1.089 168 S N -0.682 114.964 115.700 -0.091 0.000 2.558 168 S HA 0.025 4.495 4.470 -0.001 0.000 0.293 168 S C 1.101 175.604 174.600 -0.163 0.000 1.292 168 S CA -0.274 57.869 58.200 -0.095 0.000 1.063 168 S CB -0.274 62.941 63.200 0.026 0.000 0.831 168 S HN 0.344 nan 8.310 nan 0.000 0.499 169 V N 3.317 123.030 119.914 -0.335 0.000 3.647 169 V HA 0.443 4.562 4.120 -0.001 0.000 0.279 169 V C 0.074 176.026 176.094 -0.237 0.000 1.314 169 V CA -0.209 61.933 62.300 -0.263 0.000 1.125 169 V CB -1.187 30.428 31.823 -0.346 0.000 0.907 169 V HN 0.611 nan 8.190 nan 0.000 0.434 170 F N 1.513 121.504 119.950 0.068 0.000 2.377 170 F HA 0.730 5.257 4.527 -0.000 0.000 0.328 170 F C 0.316 176.152 175.800 0.060 0.000 1.094 170 F CA -0.795 57.271 58.000 0.111 0.000 1.093 170 F CB 1.611 40.660 39.000 0.082 0.000 1.214 170 F HN 0.033 nan 8.300 nan 0.000 0.518 171 V N 0.003 120.094 119.914 0.295 0.000 3.001 171 V HA 0.588 4.708 4.120 -0.001 0.000 0.314 171 V C 0.403 176.582 176.094 0.141 0.000 1.099 171 V CA -1.149 61.226 62.300 0.124 0.000 0.989 171 V CB 2.108 33.931 31.823 -0.001 0.000 1.040 171 V HN 0.771 nan 8.190 nan 0.000 0.434 172 R N 0.700 121.247 120.500 0.078 0.000 2.127 172 R HA 0.205 4.545 4.340 -0.001 0.000 0.217 172 R C 0.686 177.037 176.300 0.085 0.000 1.074 172 R CA 1.281 57.427 56.100 0.077 0.000 0.991 172 R CB 0.101 30.429 30.300 0.048 0.000 0.895 172 R HN 0.979 nan 8.270 nan 0.000 0.450 173 T N -4.658 109.939 114.554 0.071 0.000 2.864 173 T HA 0.208 4.558 4.350 -0.001 0.000 0.299 173 T C 0.820 175.570 174.700 0.083 0.000 1.166 173 T CA -0.820 61.332 62.100 0.086 0.000 1.007 173 T CB 2.013 70.920 68.868 0.064 0.000 1.219 173 T HN -0.197 nan 8.240 nan 0.000 0.506 174 T N 1.200 115.839 114.554 0.142 0.000 2.720 174 T HA -0.046 4.304 4.350 -0.001 0.000 0.268 174 T C 2.375 177.116 174.700 0.069 0.000 1.037 174 T CA 1.750 63.966 62.100 0.192 0.000 1.144 174 T CB -0.842 68.166 68.868 0.233 0.000 0.864 174 T HN 0.851 nan 8.240 nan 0.000 0.444 175 A N 1.368 124.223 122.820 0.059 0.000 1.908 175 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 175 A C 2.231 179.797 177.584 -0.029 0.000 1.181 175 A CA 1.996 54.051 52.037 0.031 0.000 0.627 175 A CB -0.660 18.364 19.000 0.040 0.000 0.818 175 A HN 0.616 nan 8.150 nan 0.000 0.445 176 E N -0.664 119.504 120.200 -0.054 0.000 2.077 176 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 176 E C 2.087 178.568 176.600 -0.199 0.000 0.989 176 E CA 1.040 57.381 56.400 -0.097 0.000 0.800 176 E CB -0.410 29.244 29.700 -0.075 0.000 0.746 176 E HN 0.525 nan 8.360 nan 0.000 0.452 177 G N 0.471 109.051 108.800 -0.368 0.000 2.418 177 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 177 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 177 G C 1.655 176.306 174.900 -0.415 0.000 1.158 177 G CA 0.912 45.550 45.100 -0.771 0.000 0.771 177 G HN 0.229 nan 8.290 nan 0.000 0.545 178 V N 1.523 121.313 119.914 -0.208 0.000 2.343 178 V HA -0.115 4.005 4.120 -0.001 0.000 0.247 178 V C 3.313 179.421 176.094 0.023 0.000 1.051 178 V CA 2.006 64.321 62.300 0.025 0.000 1.036 178 V CB -0.784 31.092 31.823 0.088 0.000 0.654 178 V HN 0.468 nan 8.190 nan 0.000 0.451 179 A N -0.156 122.653 122.820 -0.019 0.000 1.969 179 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 179 A C 2.386 179.958 177.584 -0.020 0.000 1.169 179 A CA 1.886 53.916 52.037 -0.013 0.000 0.635 179 A CB -0.528 18.456 19.000 -0.026 0.000 0.810 179 A HN 0.494 nan 8.150 nan 0.000 0.445 180 R N -0.465 119.998 120.500 -0.062 0.000 2.092 180 R HA -0.053 4.286 4.340 -0.001 0.000 0.231 180 R C 1.808 178.158 176.300 0.084 0.000 1.119 180 R CA 1.477 57.517 56.100 -0.101 0.000 0.970 180 R CB -0.286 29.789 30.300 -0.374 0.000 0.864 180 R HN 0.300 nan 8.270 nan 0.000 0.440 181 V N 0.823 120.860 119.914 0.206 0.000 2.307 181 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 181 V C 2.308 178.484 176.094 0.136 0.000 1.045 181 V CA 1.898 64.350 62.300 0.252 0.000 1.024 181 V CB -0.470 31.485 31.823 0.221 0.000 0.651 181 V HN 0.358 nan 8.190 nan 0.000 0.449 182 R N 0.089 120.643 120.500 0.089 0.000 2.115 182 R HA -0.095 4.245 4.340 -0.001 0.000 0.230 182 R C 2.060 178.387 176.300 0.044 0.000 1.111 182 R CA 1.165 57.300 56.100 0.059 0.000 0.976 182 R CB -0.172 30.154 30.300 0.043 0.000 0.870 182 R HN 0.477 nan 8.270 nan 0.000 0.445 183 K N -0.517 119.903 120.400 0.034 0.000 2.374 183 K HA 0.148 4.468 4.320 -0.001 0.000 0.196 183 K C 0.877 177.492 176.600 0.024 0.000 1.023 183 K CA 0.134 56.432 56.287 0.019 0.000 1.103 183 K CB 0.840 33.338 32.500 -0.003 0.000 0.848 183 K HN -0.072 nan 8.250 nan 0.000 0.528 184 S N 1.128 116.858 115.700 0.051 0.000 2.634 184 S HA 0.087 4.557 4.470 -0.001 0.000 0.221 184 S C -0.236 174.404 174.600 0.067 0.000 0.952 184 S CA -0.075 58.163 58.200 0.063 0.000 0.930 184 S CB -0.053 63.218 63.200 0.119 0.000 0.780 184 S HN 0.229 nan 8.310 nan 0.000 0.498 185 K N 0.742 121.175 120.400 0.054 0.000 3.071 185 K HA -0.230 4.090 4.320 -0.001 0.000 0.262 185 K C 0.856 177.489 176.600 0.054 0.000 0.977 185 K CA 0.289 56.604 56.287 0.046 0.000 0.721 185 K CB -2.179 30.342 32.500 0.035 0.000 1.293 185 K HN 0.603 nan 8.250 nan 0.000 0.475 186 G N -0.161 108.680 108.800 0.069 0.000 2.179 186 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 186 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 186 G C 0.575 175.522 174.900 0.079 0.000 0.977 186 G CA 0.562 45.702 45.100 0.066 0.000 0.641 186 G HN 0.261 nan 8.290 nan 0.000 0.533 187 K N -0.807 119.655 120.400 0.104 0.000 2.417 187 K HA 0.289 4.608 4.320 -0.001 0.000 0.196 187 K C -0.196 176.527 176.600 0.205 0.000 1.023 187 K CA -0.122 56.237 56.287 0.121 0.000 1.122 187 K CB 0.345 32.904 32.500 0.098 0.000 0.850 187 K HN 0.577 nan 8.250 nan 0.000 0.521 188 Y N 0.154 120.492 120.300 0.064 0.000 2.396 188 Y HA 0.466 5.015 4.550 -0.001 0.000 0.332 188 Y C -1.548 174.421 175.900 0.115 0.000 1.034 188 Y CA -1.366 56.786 58.100 0.087 0.000 1.057 188 Y CB 1.508 40.002 38.460 0.057 0.000 1.220 188 Y HN -0.025 nan 8.280 nan 0.000 0.440 189 A N 5.240 127.762 122.820 -0.496 0.000 2.330 189 A HA 0.632 4.951 4.320 -0.001 0.000 0.327 189 A C -2.362 174.921 177.584 -0.501 0.000 1.155 189 A CA -0.554 51.296 52.037 -0.312 0.000 0.803 189 A CB 0.720 19.630 19.000 -0.149 0.000 1.208 189 A HN 0.681 nan 8.150 nan 0.000 0.477 190 Y N 2.236 122.355 120.300 -0.301 0.000 2.352 190 Y HA 0.607 5.156 4.550 -0.001 0.000 0.339 190 Y C -1.005 174.890 175.900 -0.008 0.000 0.992 190 Y CA -1.317 56.706 58.100 -0.129 0.000 1.100 190 Y CB 1.294 39.809 38.460 0.092 0.000 1.192 190 Y HN 0.557 nan 8.280 nan 0.000 0.458 191 L N 8.178 129.204 121.223 -0.328 0.000 2.260 191 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 191 L C -0.465 176.056 176.870 -0.582 0.000 1.057 191 L CA -0.312 54.353 54.840 -0.292 0.000 0.811 191 L CB 0.518 42.572 42.059 -0.009 0.000 1.184 191 L HN 0.708 nan 8.230 nan 0.000 0.429 192 L N -0.253 120.713 121.223 -0.429 0.000 2.654 192 L HA 0.621 4.961 4.340 -0.001 0.000 0.257 192 L C -0.670 176.109 176.870 -0.151 0.000 1.093 192 L CA -1.089 53.545 54.840 -0.343 0.000 0.903 192 L CB 1.745 43.562 42.059 -0.404 0.000 1.520 192 L HN 0.268 nan 8.230 nan 0.000 0.402 193 E N 0.622 120.778 120.200 -0.073 0.000 2.417 193 E HA 0.043 4.393 4.350 -0.001 0.000 0.261 193 E C 1.025 177.629 176.600 0.007 0.000 1.000 193 E CA 0.618 56.995 56.400 -0.039 0.000 0.919 193 E CB 1.156 30.869 29.700 0.023 0.000 0.955 193 E HN 0.725 nan 8.360 nan 0.000 0.455 194 S N 1.845 117.524 115.700 -0.035 0.000 2.387 194 S HA -0.281 4.189 4.470 -0.001 0.000 0.230 194 S C 1.954 176.610 174.600 0.093 0.000 1.035 194 S CA 1.899 60.099 58.200 -0.001 0.000 1.014 194 S CB -0.750 62.413 63.200 -0.063 0.000 0.836 194 S HN 0.736 nan 8.310 nan 0.000 0.466 195 T N -0.373 114.258 114.554 0.128 0.000 2.788 195 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 195 T C 1.705 176.706 174.700 0.501 0.000 1.044 195 T CA 1.521 63.800 62.100 0.298 0.000 1.139 195 T CB -0.568 68.547 68.868 0.412 0.000 0.867 195 T HN 0.375 nan 8.240 nan 0.000 0.454 196 M N 2.131 121.951 119.600 0.367 0.000 2.200 196 M HA 0.123 4.602 4.480 -0.001 0.000 0.265 196 M C 1.985 178.474 176.300 0.314 0.000 1.066 196 M CA 1.286 56.794 55.300 0.348 0.000 1.127 196 M CB -0.986 31.771 32.600 0.263 0.000 1.379 196 M HN 0.179 nan 8.290 nan 0.000 0.420 197 N N 0.634 119.472 118.700 0.230 0.000 2.043 197 N HA -0.191 4.548 4.740 -0.001 0.000 0.193 197 N C 1.482 177.117 175.510 0.208 0.000 1.037 197 N CA 2.073 55.231 53.050 0.179 0.000 0.851 197 N CB -0.237 38.314 38.487 0.106 0.000 1.027 197 N HN 0.600 nan 8.380 nan 0.000 0.422 198 E N -1.314 119.044 120.200 0.263 0.000 2.110 198 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 198 E C 1.643 178.464 176.600 0.369 0.000 0.988 198 E CA 0.869 57.455 56.400 0.309 0.000 0.804 198 E CB -0.245 29.641 29.700 0.309 0.000 0.745 198 E HN 0.464 nan 8.360 nan 0.000 0.458 199 Y N 1.515 121.989 120.300 0.290 0.000 2.133 199 Y HA -0.192 4.358 4.550 -0.001 0.000 0.287 199 Y C 2.030 177.904 175.900 -0.042 0.000 1.134 199 Y CA 1.147 59.220 58.100 -0.045 0.000 1.133 199 Y CB -0.077 38.240 38.460 -0.238 0.000 0.987 199 Y HN -0.055 nan 8.280 nan 0.000 0.502 200 I N 0.841 121.413 120.570 0.004 0.000 2.286 200 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 200 I C 2.371 178.442 176.117 -0.076 0.000 1.115 200 I CA 1.709 62.967 61.300 -0.069 0.000 1.392 200 I CB -1.450 36.600 38.000 0.084 0.000 1.065 200 I HN 0.418 nan 8.210 nan 0.000 0.418 201 E N 0.671 120.871 120.200 -0.000 0.000 2.265 201 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 201 E C 1.198 177.788 176.600 -0.017 0.000 0.996 201 E CA 0.874 57.288 56.400 0.023 0.000 0.832 201 E CB 0.254 30.006 29.700 0.087 0.000 0.756 201 E HN 0.457 nan 8.360 nan 0.000 0.491 202 Q N 0.406 120.142 119.800 -0.106 0.000 2.204 202 Q HA 0.138 4.477 4.340 -0.001 0.000 0.209 202 Q C -0.474 175.396 176.000 -0.216 0.000 0.861 202 Q CA 0.085 55.810 55.803 -0.130 0.000 0.971 202 Q CB 0.790 29.422 28.738 -0.176 0.000 1.095 202 Q HN 0.025 nan 8.270 nan 0.000 0.486 203 R N 0.646 121.009 120.500 -0.229 0.000 2.562 203 R HA 0.418 4.757 4.340 -0.001 0.000 0.298 203 R C -0.052 176.185 176.300 -0.105 0.000 0.961 203 R CA -0.737 55.229 56.100 -0.223 0.000 0.881 203 R CB 1.337 31.450 30.300 -0.312 0.000 1.159 203 R HN -0.066 nan 8.270 nan 0.000 0.450 204 K N 2.202 122.559 120.400 -0.073 0.000 2.380 204 K HA 0.067 4.386 4.320 -0.001 0.000 0.267 204 K C -1.359 175.225 176.600 -0.026 0.000 0.990 204 K CA -0.895 55.370 56.287 -0.036 0.000 0.946 204 K CB 0.352 32.838 32.500 -0.023 0.000 0.937 204 K HN 0.215 nan 8.250 nan 0.000 0.491 205 P HA 0.045 nan 4.420 nan 0.000 0.251 205 P C -0.837 176.463 177.300 -0.000 0.000 1.251 205 P CA 0.169 63.268 63.100 -0.002 0.000 0.763 205 P CB -0.100 31.603 31.700 0.006 0.000 1.067 206 c N -0.253 118.342 118.600 -0.008 0.000 4.268 206 c HA -0.127 4.442 4.570 -0.001 0.000 0.299 206 c C 1.192 175.291 174.090 0.014 0.000 1.429 206 c CA 0.822 57.151 56.329 0.000 0.000 2.018 206 c CB -2.816 39.696 42.510 0.004 0.000 1.277 206 c HN 0.518 nan 8.230 nan 0.000 0.767 207 D N -0.146 120.265 120.400 0.018 0.000 2.395 207 D HA 0.155 4.794 4.640 -0.001 0.000 0.213 207 D C 0.550 176.873 176.300 0.038 0.000 1.110 207 D CA 0.795 54.812 54.000 0.027 0.000 0.835 207 D CB 0.019 40.835 40.800 0.027 0.000 0.965 207 D HN 0.706 nan 8.370 nan 0.000 0.505 208 T N -2.578 112.001 114.554 0.041 0.000 2.932 208 T HA 0.712 5.062 4.350 -0.001 0.000 0.289 208 T C -0.150 174.583 174.700 0.055 0.000 1.039 208 T CA -0.925 61.208 62.100 0.056 0.000 1.024 208 T CB 2.240 71.151 68.868 0.072 0.000 1.090 208 T HN -0.115 nan 8.240 nan 0.000 0.496 209 M N 1.633 121.268 119.600 0.059 0.000 2.484 209 M HA 0.473 4.953 4.480 -0.001 0.000 0.289 209 M C -0.804 175.531 176.300 0.057 0.000 1.206 209 M CA -0.778 54.556 55.300 0.057 0.000 0.892 209 M CB 2.630 35.256 32.600 0.045 0.000 1.712 209 M HN 0.916 nan 8.290 nan 0.000 0.462 210 K N 2.385 122.822 120.400 0.061 0.000 2.211 210 K HA 0.673 4.993 4.320 -0.001 0.000 0.275 210 K C -1.020 175.599 176.600 0.032 0.000 1.024 210 K CA -0.467 55.851 56.287 0.051 0.000 0.887 210 K CB 0.938 33.479 32.500 0.068 0.000 1.084 210 K HN 0.593 nan 8.250 nan 0.000 0.463 211 V N 0.581 120.504 119.914 0.015 0.000 2.914 211 V HA 0.904 5.024 4.120 -0.001 0.000 0.314 211 V C 0.139 176.232 176.094 -0.003 0.000 1.084 211 V CA 0.019 62.322 62.300 0.005 0.000 0.963 211 V CB 0.843 32.665 31.823 -0.001 0.000 1.025 211 V HN 1.080 nan 8.190 nan 0.000 0.432 212 G N 1.534 110.332 108.800 -0.003 0.000 2.846 212 G HA2 0.339 4.298 3.960 -0.001 0.000 0.660 212 G HA3 0.339 4.298 3.960 -0.001 0.000 0.660 212 G C 0.213 175.110 174.900 -0.005 0.000 1.464 212 G CA -0.097 45.002 45.100 -0.002 0.000 0.891 212 G HN 2.137 nan 8.290 nan 0.000 0.552 213 G N -0.095 108.704 108.800 -0.002 0.000 2.562 213 G HA2 0.517 4.476 3.960 -0.001 0.000 0.275 213 G HA3 0.517 4.476 3.960 -0.001 0.000 0.275 213 G C 0.280 175.165 174.900 -0.026 0.000 1.196 213 G CA -0.115 44.977 45.100 -0.013 0.000 0.908 213 G HN 0.878 nan 8.290 nan 0.000 0.524 214 N N -0.808 117.858 118.700 -0.057 0.000 2.415 214 N HA 0.068 4.807 4.740 -0.001 0.000 0.248 214 N C 1.031 176.476 175.510 -0.109 0.000 1.271 214 N CA -0.552 52.434 53.050 -0.107 0.000 0.913 214 N CB 1.301 39.701 38.487 -0.144 0.000 1.129 214 N HN 0.140 nan 8.380 nan 0.000 0.444 215 L N 0.084 121.172 121.223 -0.224 0.000 2.418 215 L HA 0.090 4.430 4.340 -0.001 0.000 0.218 215 L C 0.506 177.164 176.870 -0.352 0.000 1.125 215 L CA 1.007 55.670 54.840 -0.294 0.000 0.835 215 L CB -0.694 40.967 42.059 -0.663 0.000 0.953 215 L HN 0.676 nan 8.230 nan 0.000 0.454 216 D N -3.807 116.357 120.400 -0.393 0.000 2.692 216 D HA 0.351 4.990 4.640 -0.001 0.000 0.303 216 D C -0.927 175.226 176.300 -0.244 0.000 1.278 216 D CA -0.658 53.156 54.000 -0.310 0.000 0.852 216 D CB 1.039 41.533 40.800 -0.510 0.000 1.375 216 D HN -0.260 nan 8.370 nan 0.000 0.453 217 S N -0.720 114.865 115.700 -0.192 0.000 2.594 217 S HA 0.708 5.178 4.470 -0.001 0.000 0.296 217 S C -0.787 173.694 174.600 -0.198 0.000 1.124 217 S CA -0.866 57.222 58.200 -0.187 0.000 1.011 217 S CB 1.442 64.558 63.200 -0.139 0.000 1.016 217 S HN 0.482 nan 8.310 nan 0.000 0.485 218 K N 0.694 120.945 120.400 -0.248 0.000 2.318 218 K HA 0.899 5.218 4.320 -0.001 0.000 0.265 218 K C -0.299 176.092 176.600 -0.347 0.000 1.055 218 K CA -1.171 54.955 56.287 -0.268 0.000 0.896 218 K CB 1.285 33.623 32.500 -0.270 0.000 1.479 218 K HN 0.639 nan 8.250 nan 0.000 0.449 219 G N -0.226 108.345 108.800 -0.382 0.000 2.690 219 G HA2 0.539 4.498 3.960 -0.001 0.000 0.293 219 G HA3 0.539 4.498 3.960 -0.001 0.000 0.293 219 G C -1.902 172.711 174.900 -0.477 0.000 1.399 219 G CA -0.487 44.327 45.100 -0.478 0.000 0.890 219 G HN 0.243 nan 8.290 nan 0.000 0.485 220 Y N -0.198 119.755 120.300 -0.579 0.000 2.334 220 Y HA 0.696 5.245 4.550 -0.001 0.000 0.328 220 Y C 0.902 176.342 175.900 -0.766 0.000 1.130 220 Y CA -0.909 56.772 58.100 -0.698 0.000 1.163 220 Y CB 2.059 39.943 38.460 -0.959 0.000 1.207 220 Y HN 0.715 nan 8.280 nan 0.000 0.471 221 G N 2.207 110.941 108.800 -0.111 0.000 2.574 221 G HA2 0.649 4.609 3.960 -0.001 0.000 0.299 221 G HA3 0.649 4.609 3.960 -0.001 0.000 0.299 221 G C -1.306 173.961 174.900 0.613 0.000 1.298 221 G CA -0.936 44.304 45.100 0.232 0.000 0.952 221 G HN 0.553 nan 8.290 nan 0.000 0.477 222 I N 1.041 121.946 120.570 0.559 0.000 2.474 222 I HA 0.474 4.643 4.170 -0.001 0.000 0.287 222 I C 0.725 176.974 176.117 0.219 0.000 1.048 222 I CA -0.252 61.255 61.300 0.344 0.000 1.383 222 I CB 1.624 39.744 38.000 0.200 0.000 1.412 222 I HN 0.530 nan 8.210 nan 0.000 0.531 223 A N 4.493 127.337 122.820 0.039 0.000 2.355 223 A HA 0.890 5.209 4.320 -0.001 0.000 0.324 223 A C -0.310 177.157 177.584 -0.195 0.000 1.117 223 A CA -0.415 51.486 52.037 -0.227 0.000 0.785 223 A CB 1.459 20.162 19.000 -0.496 0.000 1.254 223 A HN 0.716 nan 8.150 nan 0.000 0.453 224 T N -0.679 113.733 114.554 -0.238 0.000 2.883 224 T HA 0.745 5.094 4.350 -0.001 0.000 0.301 224 T C -3.244 171.324 174.700 -0.219 0.000 1.158 224 T CA -1.935 60.053 62.100 -0.187 0.000 1.007 224 T CB 1.479 70.272 68.868 -0.125 0.000 1.186 224 T HN 0.300 nan 8.240 nan 0.000 0.499 225 P HA 0.216 nan 4.420 nan 0.000 0.269 225 P C -0.409 176.798 177.300 -0.156 0.000 1.215 225 P CA -0.526 62.461 63.100 -0.188 0.000 0.780 225 P CB 0.384 31.993 31.700 -0.151 0.000 0.898 226 K N 1.860 122.168 120.400 -0.153 0.000 2.447 226 K HA 0.205 4.525 4.320 -0.001 0.000 0.281 226 K C 1.444 177.993 176.600 -0.084 0.000 1.031 226 K CA 1.098 57.317 56.287 -0.114 0.000 1.019 226 K CB -0.753 31.684 32.500 -0.104 0.000 0.918 226 K HN 0.867 nan 8.250 nan 0.000 0.476 227 G N 1.702 110.462 108.800 -0.067 0.000 2.157 227 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.248 227 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.248 227 G C 0.266 175.134 174.900 -0.053 0.000 0.979 227 G CA 0.497 45.566 45.100 -0.051 0.000 0.650 227 G HN 0.617 nan 8.290 nan 0.000 0.529 228 S N 0.518 116.178 115.700 -0.067 0.000 2.533 228 S HA 0.457 4.927 4.470 -0.001 0.000 0.282 228 S C 1.714 176.283 174.600 -0.051 0.000 1.304 228 S CA 0.860 59.019 58.200 -0.068 0.000 1.063 228 S CB 0.706 63.853 63.200 -0.088 0.000 0.881 228 S HN 1.492 nan 8.310 nan 0.000 0.493 229 S N 4.477 120.149 115.700 -0.046 0.000 2.720 229 S HA 0.078 4.547 4.470 -0.001 0.000 0.222 229 S C 0.928 175.513 174.600 -0.026 0.000 0.958 229 S CA -0.116 58.066 58.200 -0.030 0.000 0.943 229 S CB -0.120 63.065 63.200 -0.025 0.000 0.779 229 S HN 0.665 nan 8.310 nan 0.000 0.526 230 L N 0.899 122.097 121.223 -0.041 0.000 2.642 230 L HA 0.511 4.850 4.340 -0.001 0.000 0.233 230 L C 2.127 178.992 176.870 -0.008 0.000 1.077 230 L CA 0.959 55.778 54.840 -0.034 0.000 0.879 230 L CB -0.790 41.208 42.059 -0.101 0.000 1.151 230 L HN 0.327 nan 8.230 nan 0.000 0.495 231 G N 0.202 108.988 108.800 -0.023 0.000 2.514 231 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.217 231 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.217 231 G C 1.474 176.381 174.900 0.013 0.000 1.198 231 G CA 0.997 46.090 45.100 -0.012 0.000 0.780 231 G HN 0.474 nan 8.290 nan 0.000 0.565 232 N N 1.620 120.327 118.700 0.012 0.000 2.069 232 N HA -0.145 4.594 4.740 -0.001 0.000 0.191 232 N C 2.515 178.044 175.510 0.033 0.000 1.031 232 N CA 1.861 54.923 53.050 0.020 0.000 0.852 232 N CB -0.390 38.106 38.487 0.015 0.000 1.018 232 N HN 0.260 nan 8.380 nan 0.000 0.423 233 A N 0.929 123.774 122.820 0.042 0.000 1.877 233 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 233 A C 2.627 180.252 177.584 0.068 0.000 1.186 233 A CA 1.657 53.730 52.037 0.060 0.000 0.620 233 A CB -0.881 18.170 19.000 0.085 0.000 0.822 233 A HN 0.209 nan 8.150 nan 0.000 0.443 234 V N 0.804 120.763 119.914 0.076 0.000 2.343 234 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 234 V C 2.433 178.562 176.094 0.059 0.000 1.051 234 V CA 2.331 64.677 62.300 0.078 0.000 1.036 234 V CB -1.165 30.705 31.823 0.078 0.000 0.654 234 V HN 0.773 nan 8.190 nan 0.000 0.451 235 N N 0.453 119.186 118.700 0.055 0.000 2.069 235 N HA -0.164 4.576 4.740 -0.001 0.000 0.191 235 N C 1.665 177.199 175.510 0.040 0.000 1.031 235 N CA 1.722 54.806 53.050 0.057 0.000 0.852 235 N CB -0.310 38.207 38.487 0.050 0.000 1.018 235 N HN 0.447 nan 8.380 nan 0.000 0.423 236 L N -0.449 120.792 121.223 0.030 0.000 2.141 236 L HA -0.037 4.303 4.340 -0.001 0.000 0.209 236 L C 2.384 179.250 176.870 -0.006 0.000 1.094 236 L CA 0.999 55.849 54.840 0.016 0.000 0.763 236 L CB -0.631 41.440 42.059 0.020 0.000 0.908 236 L HN 0.261 nan 8.230 nan 0.000 0.437 237 A N -0.166 122.650 122.820 -0.006 0.000 1.930 237 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 237 A C 2.343 179.877 177.584 -0.084 0.000 1.175 237 A CA 1.434 53.434 52.037 -0.063 0.000 0.627 237 A CB -0.646 18.338 19.000 -0.026 0.000 0.815 237 A HN 0.176 nan 8.150 nan 0.000 0.443 238 V N 0.242 120.149 119.914 -0.012 0.000 2.295 238 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 238 V C 2.567 178.670 176.094 0.015 0.000 1.049 238 V CA 1.930 64.245 62.300 0.026 0.000 1.024 238 V CB -0.774 31.113 31.823 0.107 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.229 121.000 121.223 0.010 0.000 2.046 239 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 239 L C 2.597 179.453 176.870 -0.023 0.000 1.077 239 L CA 2.021 56.864 54.840 0.004 0.000 0.747 239 L CB -0.636 41.427 42.059 0.006 0.000 0.896 239 L HN 0.328 nan 8.230 nan 0.000 0.432 240 K N 0.668 121.032 120.400 -0.060 0.000 2.026 240 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 240 K C 2.162 178.691 176.600 -0.119 0.000 1.048 240 K CA 1.291 57.521 56.287 -0.095 0.000 0.929 240 K CB -0.092 32.316 32.500 -0.155 0.000 0.713 240 K HN 0.210 nan 8.250 nan 0.000 0.439 241 L N 0.953 122.080 121.223 -0.160 0.000 2.079 241 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 241 L C 2.371 179.223 176.870 -0.030 0.000 1.081 241 L CA 1.342 56.108 54.840 -0.122 0.000 0.752 241 L CB -0.643 41.346 42.059 -0.117 0.000 0.896 241 L HN 0.352 nan 8.230 nan 0.000 0.433 242 N N 0.411 119.110 118.700 -0.002 0.000 2.142 242 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 242 N C 1.733 177.251 175.510 0.013 0.000 1.023 242 N CA 1.343 54.410 53.050 0.027 0.000 0.852 242 N CB 0.056 38.567 38.487 0.040 0.000 0.998 242 N HN 0.274 nan 8.380 nan 0.000 0.424 243 E N -0.406 119.793 120.200 -0.001 0.000 2.204 243 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 243 E C 1.446 178.047 176.600 0.002 0.000 0.989 243 E CA 0.693 57.093 56.400 0.000 0.000 0.824 243 E CB 0.002 29.699 29.700 -0.004 0.000 0.756 243 E HN 0.572 nan 8.360 nan 0.000 0.477 244 Q N -0.901 118.898 119.800 -0.003 0.000 2.403 244 Q HA 0.071 4.411 4.340 -0.001 0.000 0.203 244 Q C 1.085 177.095 176.000 0.017 0.000 0.932 244 Q CA 0.440 56.248 55.803 0.008 0.000 0.945 244 Q CB 0.846 29.588 28.738 0.007 0.000 1.045 244 Q HN 0.383 nan 8.270 nan 0.000 0.511 245 G N 0.967 109.779 108.800 0.020 0.000 2.179 245 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 245 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 245 G C 0.624 175.550 174.900 0.043 0.000 0.977 245 G CA 0.314 45.432 45.100 0.031 0.000 0.641 245 G HN 0.384 nan 8.290 nan 0.000 0.533 246 L N 0.427 121.671 121.223 0.035 0.000 2.046 246 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 246 L C 2.794 179.699 176.870 0.059 0.000 1.077 246 L CA 2.502 57.364 54.840 0.037 0.000 0.747 246 L CB -0.812 41.255 42.059 0.013 0.000 0.896 246 L HN 0.495 nan 8.230 nan 0.000 0.432 247 L N -0.440 120.832 121.223 0.081 0.000 2.017 247 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 247 L C 2.364 179.363 176.870 0.215 0.000 1.073 247 L CA 1.518 56.457 54.840 0.165 0.000 0.745 247 L CB -0.779 41.400 42.059 0.200 0.000 0.894 247 L HN 0.266 nan 8.230 nan 0.000 0.432 248 D N 0.050 120.536 120.400 0.143 0.000 2.144 248 D HA -0.187 4.453 4.640 -0.001 0.000 0.200 248 D C 2.111 178.503 176.300 0.153 0.000 0.978 248 D CA 1.066 55.144 54.000 0.130 0.000 0.833 248 D CB -0.001 40.845 40.800 0.076 0.000 0.961 248 D HN 0.252 nan 8.370 nan 0.000 0.470 249 K N 0.738 121.214 120.400 0.126 0.000 2.057 249 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 249 K C 2.293 178.996 176.600 0.173 0.000 1.049 249 K CA 0.701 57.059 56.287 0.118 0.000 0.931 249 K CB -0.086 32.461 32.500 0.077 0.000 0.714 249 K HN 0.099 nan 8.250 nan 0.000 0.440 250 L N 0.669 122.014 121.223 0.203 0.000 2.056 250 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 250 L C 2.585 179.835 176.870 0.633 0.000 1.078 250 L CA 1.173 56.198 54.840 0.308 0.000 0.749 250 L CB -0.446 41.611 42.059 -0.004 0.000 0.901 250 L HN 0.182 nan 8.230 nan 0.000 0.433 251 K N 1.177 121.934 120.400 0.596 0.000 2.002 251 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 251 K C 1.800 178.705 176.600 0.508 0.000 1.048 251 K CA 2.059 58.633 56.287 0.477 0.000 0.930 251 K CB -0.355 32.211 32.500 0.111 0.000 0.714 251 K HN 0.143 nan 8.250 nan 0.000 0.438 252 N N 0.351 119.280 118.700 0.382 0.000 2.223 252 N HA -0.193 4.547 4.740 -0.001 0.000 0.185 252 N C 1.632 177.351 175.510 0.349 0.000 1.016 252 N CA 1.548 54.846 53.050 0.413 0.000 0.863 252 N CB -0.071 38.562 38.487 0.243 0.000 0.983 252 N HN 0.322 nan 8.380 nan 0.000 0.429 253 K N -0.750 119.795 120.400 0.241 0.000 2.002 253 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 253 K C 1.357 177.901 176.600 -0.094 0.000 1.048 253 K CA 1.549 57.833 56.287 -0.006 0.000 0.930 253 K CB -0.299 32.100 32.500 -0.168 0.000 0.714 253 K HN 0.311 nan 8.250 nan 0.000 0.438 254 W N -0.821 120.683 121.300 0.340 0.000 2.770 254 W HA 0.031 4.691 4.660 -0.000 0.000 0.256 254 W C 1.850 178.433 176.519 0.106 0.000 1.291 254 W CA -0.365 57.107 57.345 0.212 0.000 1.396 254 W CB 0.058 29.624 29.460 0.177 0.000 1.114 254 W HN 0.219 nan 8.180 nan 0.000 0.637 255 W N -2.444 118.944 121.300 0.148 0.000 2.699 255 W HA 0.016 4.675 4.660 -0.001 0.000 0.265 255 W C 1.178 177.383 176.519 -0.523 0.000 1.210 255 W CA 0.716 57.962 57.345 -0.165 0.000 1.414 255 W CB -0.396 28.851 29.460 -0.356 0.000 1.043 255 W HN -0.055 nan 8.180 nan 0.000 0.599 256 Y N -0.306 120.182 120.300 0.314 0.000 2.609 256 Y HA 0.040 4.590 4.550 -0.001 0.000 0.281 256 Y C 2.052 177.999 175.900 0.079 0.000 1.132 256 Y CA 0.272 58.470 58.100 0.163 0.000 1.264 256 Y CB -0.839 37.708 38.460 0.145 0.000 1.325 256 Y HN -0.295 nan 8.280 nan 0.000 0.514 257 D N 0.752 121.260 120.400 0.180 0.000 2.178 257 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 257 D C 1.035 177.332 176.300 -0.004 0.000 0.980 257 D CA 1.380 55.416 54.000 0.059 0.000 0.842 257 D CB -0.074 40.722 40.800 -0.006 0.000 0.948 257 D HN 0.340 nan 8.370 nan 0.000 0.472 258 K N 0.379 120.763 120.400 -0.028 0.000 2.397 258 K HA 0.227 4.547 4.320 -0.001 0.000 0.202 258 K C 0.989 177.577 176.600 -0.020 0.000 1.022 258 K CA -0.318 55.942 56.287 -0.046 0.000 1.141 258 K CB 1.222 33.669 32.500 -0.088 0.000 0.857 258 K HN -0.046 nan 8.250 nan 0.000 0.514 259 G N 1.224 110.016 108.800 -0.012 0.000 2.667 259 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.250 259 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.250 259 G C -0.020 174.860 174.900 -0.033 0.000 1.212 259 G CA -0.308 44.761 45.100 -0.053 0.000 0.874 259 G HN 0.255 nan 8.290 nan 0.000 0.561 260 E N -1.174 118.995 120.200 -0.053 0.000 2.693 260 E HA 0.220 4.570 4.350 -0.001 0.000 0.214 260 E C -0.311 176.281 176.600 -0.013 0.000 0.990 260 E CA -0.329 56.053 56.400 -0.031 0.000 1.047 260 E CB 0.557 30.229 29.700 -0.046 0.000 1.039 260 E HN 0.332 nan 8.360 nan 0.000 0.475 261 c N 0.000 118.602 118.600 0.003 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.520 42.510 0.016 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568