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 1rqx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXXS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 N N 0.708 119.449 118.700 0.068 0.000 2.607 2 N HA 0.442 5.182 4.740 -0.000 0.000 0.271 2 N C -1.000 174.603 175.510 0.156 0.000 1.142 2 N CA -0.590 52.506 53.050 0.077 0.000 0.810 2 N CB 1.703 40.217 38.487 0.045 0.000 1.306 2 N HN 0.823 nan 8.380 nan 0.000 0.536 3 L N 2.769 124.084 121.223 0.153 0.000 2.209 3 L HA 0.267 4.607 4.340 -0.000 0.000 0.207 3 L C 1.550 178.612 176.870 0.320 0.000 1.094 3 L CA 1.549 56.538 54.840 0.247 0.000 0.790 3 L CB -0.218 41.900 42.059 0.097 0.000 0.932 3 L HN 0.555 nan 8.230 nan 0.000 0.447 4 Q N 0.421 120.324 119.800 0.171 0.000 2.308 4 Q HA -0.211 4.129 4.340 -0.000 0.000 0.209 4 Q C 2.424 178.471 176.000 0.078 0.000 0.985 4 Q CA 2.196 58.073 55.803 0.125 0.000 0.881 4 Q CB -0.810 27.963 28.738 0.057 0.000 0.917 4 Q HN 0.614 nan 8.270 nan 0.000 0.443 5 R N 0.105 120.600 120.500 -0.008 0.000 2.152 5 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 5 R C 0.367 176.459 176.300 -0.346 0.000 1.117 5 R CA 1.308 57.254 56.100 -0.258 0.000 0.981 5 R CB -1.123 28.882 30.300 -0.491 0.000 0.870 5 R HN 0.227 nan 8.270 nan 0.000 0.451 6 F N 1.500 121.527 119.950 0.128 0.000 2.415 6 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 6 F C -1.733 174.171 175.800 0.175 0.000 1.119 6 F CA -3.316 54.795 58.000 0.185 0.000 1.069 6 F CB 1.618 40.785 39.000 0.278 0.000 1.124 6 F HN -0.005 nan 8.300 nan 0.000 0.472 7 P HA 0.110 nan 4.420 nan 0.000 0.269 7 P C -0.927 176.310 177.300 -0.104 0.000 1.209 7 P CA -0.432 62.705 63.100 0.061 0.000 0.776 7 P CB 1.255 32.984 31.700 0.050 0.000 0.876 8 R N 2.646 123.002 120.500 -0.240 0.000 2.476 8 R HA 0.292 4.632 4.340 -0.000 0.000 0.305 8 R C -1.376 174.787 176.300 -0.228 0.000 0.965 8 R CA -0.813 54.987 56.100 -0.499 0.000 0.867 8 R CB 0.748 30.670 30.300 -0.630 0.000 1.176 8 R HN 0.420 nan 8.270 nan 0.000 0.447 9 Y N 7.111 127.253 120.300 -0.262 0.000 2.404 9 Y HA 0.302 4.852 4.550 -0.000 0.000 0.344 9 Y C -1.952 173.862 175.900 -0.142 0.000 0.995 9 Y CA -2.434 55.574 58.100 -0.153 0.000 1.201 9 Y CB 0.999 39.389 38.460 -0.116 0.000 1.151 9 Y HN 0.477 nan 8.280 nan 0.000 0.517 10 P HA -0.015 nan 4.420 nan 0.000 0.261 10 P C -0.208 177.128 177.300 0.061 0.000 1.203 10 P CA 0.713 63.764 63.100 -0.081 0.000 0.767 10 P CB 0.843 32.448 31.700 -0.158 0.000 0.785 11 L N 2.309 123.531 121.223 -0.001 0.000 3.039 11 L HA 0.145 4.485 4.340 -0.000 0.000 0.269 11 L C 1.366 178.106 176.870 -0.217 0.000 1.169 11 L CA 0.138 54.935 54.840 -0.072 0.000 0.986 11 L CB 0.469 42.496 42.059 -0.052 0.000 1.377 11 L HN 0.377 nan 8.230 nan 0.000 0.575 12 T N -4.446 109.991 114.554 -0.196 0.000 2.919 12 T HA 0.406 4.756 4.350 -0.000 0.000 0.282 12 T C 0.588 175.138 174.700 -0.249 0.000 1.020 12 T CA -0.461 61.464 62.100 -0.293 0.000 0.994 12 T CB 1.122 69.898 68.868 -0.152 0.000 1.180 12 T HN -0.130 nan 8.240 nan 0.000 0.566 13 F N 0.961 120.894 119.950 -0.028 0.000 2.367 13 F HA 0.488 5.015 4.527 -0.000 0.000 0.298 13 F C 1.884 177.669 175.800 -0.025 0.000 1.094 13 F CA 0.812 58.796 58.000 -0.026 0.000 1.409 13 F CB -0.517 38.472 39.000 -0.019 0.000 1.064 13 F HN 1.181 nan 8.300 nan 0.000 0.528 14 G N -1.063 107.816 108.800 0.133 0.000 2.350 14 G HA2 0.155 4.115 3.960 -0.000 0.000 0.282 14 G HA3 0.155 4.115 3.960 -0.000 0.000 0.282 14 G C -2.889 172.042 174.900 0.051 0.000 1.314 14 G CA -1.149 43.992 45.100 0.068 0.000 0.915 14 G HN -0.195 nan 8.290 nan 0.000 0.499 15 P HA 0.267 nan 4.420 nan 0.000 0.265 15 P C 0.536 177.857 177.300 0.035 0.000 1.187 15 P CA 0.595 63.698 63.100 0.006 0.000 0.766 15 P CB 0.301 31.991 31.700 -0.017 0.000 0.820 16 T N 0.899 115.474 114.554 0.034 0.000 2.869 16 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 16 T C -2.082 172.652 174.700 0.056 0.000 0.987 16 T CA -1.835 60.306 62.100 0.069 0.000 1.109 16 T CB 0.203 69.129 68.868 0.098 0.000 0.932 16 T HN 0.286 nan 8.240 nan 0.000 0.518 17 P HA 0.352 nan 4.420 nan 0.000 0.272 17 P C -0.659 176.697 177.300 0.093 0.000 1.230 17 P CA -0.513 62.630 63.100 0.072 0.000 0.788 17 P CB 0.736 32.478 31.700 0.072 0.000 0.949 18 I N 1.809 122.446 120.570 0.112 0.000 2.406 18 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 18 I C 0.411 176.663 176.117 0.225 0.000 0.999 18 I CA -0.514 60.884 61.300 0.163 0.000 1.124 18 I CB 1.506 39.611 38.000 0.174 0.000 1.289 18 I HN 0.244 nan 8.210 nan 0.000 0.441 19 Q N 7.005 126.945 119.800 0.233 0.000 2.377 19 Q HA 0.510 4.850 4.340 -0.000 0.000 0.271 19 Q C -2.639 173.466 176.000 0.175 0.000 1.077 19 Q CA -2.074 53.845 55.803 0.192 0.000 0.820 19 Q CB 2.300 31.110 28.738 0.120 0.000 1.347 19 Q HN 0.287 nan 8.270 nan 0.000 0.444 20 P HA 0.157 nan 4.420 nan 0.000 0.279 20 P C -0.830 176.388 177.300 -0.137 0.000 1.239 20 P CA -0.167 62.804 63.100 -0.216 0.000 0.789 20 P CB 0.583 32.171 31.700 -0.187 0.000 0.933 21 L N 1.977 123.089 121.223 -0.186 0.000 2.719 21 L HA 0.353 4.693 4.340 -0.000 0.000 0.236 21 L C 1.474 178.282 176.870 -0.103 0.000 1.221 21 L CA -0.394 54.387 54.840 -0.098 0.000 1.048 21 L CB 0.109 42.123 42.059 -0.075 0.000 1.364 21 L HN 0.400 nan 8.230 nan 0.000 0.447 22 A N 1.120 123.884 122.820 -0.094 0.000 1.902 22 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 22 A C 2.393 179.963 177.584 -0.023 0.000 1.181 22 A CA 1.237 53.238 52.037 -0.060 0.000 0.623 22 A CB -0.143 18.827 19.000 -0.050 0.000 0.818 22 A HN 0.577 nan 8.150 nan 0.000 0.443 23 R N -1.166 119.321 120.500 -0.021 0.000 2.081 23 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 23 R C 2.138 178.448 176.300 0.017 0.000 1.131 23 R CA 1.471 57.571 56.100 -0.000 0.000 0.960 23 R CB -0.629 29.664 30.300 -0.013 0.000 0.856 23 R HN 0.505 nan 8.270 nan 0.000 0.436 24 L N 0.819 122.033 121.223 -0.014 0.000 2.056 24 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 24 L C 2.082 178.970 176.870 0.031 0.000 1.078 24 L CA 1.721 56.558 54.840 -0.005 0.000 0.749 24 L CB -0.440 41.584 42.059 -0.057 0.000 0.901 24 L HN -0.039 nan 8.230 nan 0.000 0.433 25 S N -0.196 115.502 115.700 -0.004 0.000 2.359 25 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 25 S C 1.995 176.602 174.600 0.010 0.000 1.035 25 S CA 1.887 60.082 58.200 -0.008 0.000 1.018 25 S CB -0.382 62.806 63.200 -0.019 0.000 0.876 25 S HN 0.483 nan 8.310 nan 0.000 0.448 26 K N 0.153 120.568 120.400 0.025 0.000 2.057 26 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 26 K C 2.093 178.713 176.600 0.034 0.000 1.049 26 K CA 1.613 57.916 56.287 0.025 0.000 0.931 26 K CB -0.230 32.287 32.500 0.029 0.000 0.714 26 K HN 0.445 nan 8.250 nan 0.000 0.440 27 H N 0.218 119.275 119.070 -0.021 0.000 2.421 27 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 27 H C 1.527 176.846 175.328 -0.015 0.000 1.087 27 H CA 1.683 57.721 56.048 -0.018 0.000 1.330 27 H CB 0.095 29.845 29.762 -0.021 0.000 1.388 27 H HN 0.165 nan 8.280 nan 0.000 0.526 28 L N -1.612 119.637 121.223 0.043 0.000 2.558 28 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 28 L C 1.638 178.488 176.870 -0.034 0.000 1.128 28 L CA 0.652 55.495 54.840 0.006 0.000 0.868 28 L CB 0.554 42.643 42.059 0.050 0.000 1.006 28 L HN 0.605 nan 8.230 nan 0.000 0.454 29 G N -1.904 106.869 108.800 -0.045 0.000 2.613 29 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.199 29 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.199 29 G C 0.894 175.770 174.900 -0.041 0.000 0.991 29 G CA -0.250 44.822 45.100 -0.045 0.000 0.756 29 G HN 0.305 nan 8.290 nan 0.000 0.515 30 G N 0.234 109.008 108.800 -0.042 0.000 2.186 30 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.266 30 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.266 30 G C 1.045 175.880 174.900 -0.109 0.000 0.982 30 G CA 1.759 46.831 45.100 -0.047 0.000 0.670 30 G HN 0.829 nan 8.290 nan 0.000 0.533 31 K N -1.064 119.265 120.400 -0.118 0.000 2.314 31 K HA 0.356 4.676 4.320 -0.000 0.000 0.198 31 K C 0.572 177.015 176.600 -0.261 0.000 1.045 31 K CA 0.798 57.001 56.287 -0.141 0.000 0.988 31 K CB 0.774 33.239 32.500 -0.059 0.000 0.783 31 K HN 0.302 nan 8.250 nan 0.000 0.484 32 V N 2.379 122.125 119.914 -0.279 0.000 2.531 32 V HA 0.154 4.274 4.120 -0.000 0.000 0.301 32 V C -0.770 175.123 176.094 -0.335 0.000 1.034 32 V CA -1.075 61.047 62.300 -0.298 0.000 0.865 32 V CB 1.464 33.212 31.823 -0.125 0.000 0.995 32 V HN 0.207 nan 8.190 nan 0.000 0.424 33 H N 5.399 124.482 119.070 0.022 0.000 2.846 33 H HA 0.453 5.009 4.556 -0.000 0.000 0.278 33 H C -0.393 175.008 175.328 0.122 0.000 1.117 33 H CA -0.182 55.892 56.048 0.043 0.000 1.406 33 H CB 0.922 30.760 29.762 0.127 0.000 1.445 33 H HN 0.438 nan 8.280 nan 0.000 0.469 34 L N 4.011 125.269 121.223 0.058 0.000 2.334 34 L HA 0.325 4.665 4.340 -0.000 0.000 0.277 34 L C -0.422 176.447 176.870 -0.001 0.000 1.075 34 L CA -0.567 54.328 54.840 0.093 0.000 0.804 34 L CB 0.532 42.592 42.059 0.002 0.000 1.174 34 L HN 0.435 nan 8.230 nan 0.000 0.438 35 Y N 0.743 121.125 120.300 0.137 0.000 2.698 35 Y HA 0.784 5.334 4.550 -0.000 0.000 0.332 35 Y C -0.063 175.923 175.900 0.143 0.000 1.119 35 Y CA -1.127 57.066 58.100 0.154 0.000 1.109 35 Y CB 1.986 40.577 38.460 0.219 0.000 1.308 35 Y HN 0.520 nan 8.280 nan 0.000 0.499 36 A N 1.229 124.238 122.820 0.315 0.000 2.408 36 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 36 A C -1.469 176.261 177.584 0.242 0.000 1.040 36 A CA -0.894 51.330 52.037 0.313 0.000 0.707 36 A CB 1.317 20.495 19.000 0.296 0.000 1.235 36 A HN 0.626 nan 8.150 nan 0.000 0.418 37 K N 2.192 122.726 120.400 0.224 0.000 2.263 37 K HA 0.349 4.669 4.320 -0.000 0.000 0.272 37 K C -0.410 176.327 176.600 0.229 0.000 1.033 37 K CA -0.708 55.689 56.287 0.182 0.000 0.884 37 K CB 0.547 33.152 32.500 0.175 0.000 1.107 37 K HN 0.583 nan 8.250 nan 0.000 0.460 38 R N 3.923 124.528 120.500 0.176 0.000 3.688 38 R HA 0.016 4.356 4.340 -0.000 0.000 0.194 38 R C 0.166 176.546 176.300 0.134 0.000 1.677 38 R CA -0.009 56.174 56.100 0.139 0.000 1.351 38 R CB -0.033 30.322 30.300 0.091 0.000 1.338 38 R HN 0.695 nan 8.270 nan 0.000 0.731 39 E N 1.164 121.473 120.200 0.182 0.000 2.208 39 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 39 E C 1.089 177.756 176.600 0.113 0.000 0.988 39 E CA 0.972 57.480 56.400 0.181 0.000 0.828 39 E CB 0.202 30.060 29.700 0.262 0.000 0.763 39 E HN 0.532 nan 8.360 nan 0.000 0.478 40 D N -0.258 120.168 120.400 0.043 0.000 2.310 40 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 40 D C 0.819 177.127 176.300 0.014 0.000 0.965 40 D CA 0.407 54.386 54.000 -0.036 0.000 0.879 40 D CB -0.403 40.174 40.800 -0.371 0.000 0.921 40 D HN 0.053 nan 8.370 nan 0.000 0.510 41 C N 2.081 121.408 119.300 0.045 0.000 2.469 41 C HA 0.247 4.707 4.460 -0.000 0.000 0.298 41 C C 1.483 176.580 174.990 0.178 0.000 1.436 41 C CA -0.671 58.418 59.018 0.119 0.000 1.783 41 C CB -1.449 26.352 27.740 0.103 0.000 2.726 41 C HN 0.375 nan 8.230 nan 0.000 0.541 42 N N 0.190 118.950 118.700 0.101 0.000 2.353 42 N HA 0.017 4.757 4.740 -0.000 0.000 0.185 42 N C 0.169 175.535 175.510 -0.240 0.000 1.098 42 N CA 0.455 53.529 53.050 0.041 0.000 0.872 42 N CB 0.247 38.741 38.487 0.012 0.000 0.970 42 N HN 0.405 nan 8.380 nan 0.000 0.467 43 S N -2.346 113.163 115.700 -0.319 0.000 2.607 43 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 43 S C 0.197 174.502 174.600 -0.493 0.000 1.148 43 S CA -0.391 57.374 58.200 -0.725 0.000 0.833 43 S CB 1.137 64.096 63.200 -0.402 0.000 1.130 43 S HN 0.169 nan 8.310 nan 0.000 0.470 44 G N 1.117 109.589 108.800 -0.547 0.000 3.088 44 G HA2 0.256 4.216 3.960 -0.000 0.000 0.217 44 G HA3 0.256 4.216 3.960 -0.000 0.000 0.217 44 G C 0.006 174.789 174.900 -0.194 0.000 1.159 44 G CA -0.113 44.915 45.100 -0.120 0.000 0.760 44 G HN 0.575 nan 8.290 nan 0.000 0.550 45 L N 1.593 122.665 121.223 -0.252 0.000 2.358 45 L HA 0.438 4.778 4.340 -0.000 0.000 0.274 45 L C 1.056 177.824 176.870 -0.171 0.000 1.136 45 L CA -0.318 54.400 54.840 -0.204 0.000 0.970 45 L CB 0.552 42.479 42.059 -0.221 0.000 1.314 45 L HN 0.193 nan 8.230 nan 0.000 0.427 46 A N 3.032 125.711 122.820 -0.235 0.000 2.560 46 A HA -0.261 4.059 4.320 -0.000 0.000 0.299 46 A C 0.809 178.290 177.584 -0.171 0.000 1.484 46 A CA 1.051 52.915 52.037 -0.288 0.000 0.749 46 A CB -1.934 17.012 19.000 -0.089 0.000 1.072 46 A HN 0.849 nan 8.150 nan 0.000 0.426 47 F N -3.944 116.003 119.950 -0.004 0.000 2.590 47 F HA -0.208 4.319 4.527 -0.000 0.000 0.471 47 F C 2.222 178.014 175.800 -0.013 0.000 0.551 47 F CA 1.768 59.770 58.000 0.003 0.000 1.228 47 F CB -1.756 37.251 39.000 0.012 0.000 1.862 47 F HN 2.301 nan 8.300 nan 0.000 0.271 48 G N -0.161 108.692 108.800 0.088 0.000 2.614 48 G HA2 0.292 4.252 3.960 -0.000 0.000 0.303 48 G HA3 0.292 4.252 3.960 -0.000 0.000 0.303 48 G C 1.206 176.153 174.900 0.078 0.000 1.270 48 G CA 1.392 46.513 45.100 0.035 0.000 0.988 48 G HN 2.251 nan 8.290 nan 0.000 0.551 49 G N -1.982 106.856 108.800 0.064 0.000 2.331 49 G HA2 0.399 4.359 3.960 -0.000 0.000 0.402 49 G HA3 0.399 4.359 3.960 -0.000 0.000 0.402 49 G C 0.659 175.624 174.900 0.109 0.000 1.275 49 G CA 0.749 45.901 45.100 0.087 0.000 1.003 49 G HN 2.110 nan 8.290 nan 0.000 0.500 50 N N 0.156 118.943 118.700 0.145 0.000 2.137 50 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 50 N C 1.614 177.274 175.510 0.251 0.000 1.017 50 N CA 2.084 55.302 53.050 0.281 0.000 0.859 50 N CB -0.329 38.252 38.487 0.157 0.000 1.002 50 N HN 0.427 nan 8.380 nan 0.000 0.428 51 K N 0.206 120.674 120.400 0.113 0.000 2.280 51 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 51 K C 1.895 178.542 176.600 0.078 0.000 1.047 51 K CA 0.911 57.251 56.287 0.089 0.000 0.942 51 K CB -1.029 31.494 32.500 0.038 0.000 0.739 51 K HN 0.363 nan 8.250 nan 0.000 0.457 52 T N 0.720 115.308 114.554 0.057 0.000 2.904 52 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 52 T C 1.899 176.605 174.700 0.011 0.000 1.059 52 T CA 0.891 62.999 62.100 0.013 0.000 1.137 52 T CB 0.054 68.907 68.868 -0.025 0.000 0.879 52 T HN 0.283 nan 8.240 nan 0.000 0.467 53 R N 1.254 121.767 120.500 0.022 0.000 2.075 53 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 53 R C 2.204 178.527 176.300 0.038 0.000 1.126 53 R CA 1.297 57.372 56.100 -0.042 0.000 0.963 53 R CB -0.035 30.115 30.300 -0.250 0.000 0.858 53 R HN 0.279 nan 8.270 nan 0.000 0.435 54 K N 0.545 121.009 120.400 0.107 0.000 2.009 54 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 54 K C 2.107 178.783 176.600 0.127 0.000 1.049 54 K CA 1.741 58.118 56.287 0.151 0.000 0.929 54 K CB -0.319 32.278 32.500 0.163 0.000 0.714 54 K HN 0.197 nan 8.250 nan 0.000 0.440 55 L N 1.509 122.774 121.223 0.069 0.000 2.351 55 L HA -0.201 4.139 4.340 -0.000 0.000 0.220 55 L C 2.022 178.899 176.870 0.012 0.000 1.127 55 L CA 1.045 55.901 54.840 0.026 0.000 0.786 55 L CB -0.429 41.626 42.059 -0.006 0.000 0.914 55 L HN 0.257 nan 8.230 nan 0.000 0.443 56 E N -0.916 119.300 120.200 0.028 0.000 2.268 56 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 56 E C 1.452 177.944 176.600 -0.181 0.000 0.995 56 E CA 1.091 57.456 56.400 -0.058 0.000 0.836 56 E CB 0.015 29.649 29.700 -0.110 0.000 0.763 56 E HN 0.587 nan 8.360 nan 0.000 0.491 57 Y N -0.748 119.563 120.300 0.018 0.000 2.478 57 Y HA 0.043 4.593 4.550 -0.000 0.000 0.261 57 Y C 1.672 177.597 175.900 0.041 0.000 1.127 57 Y CA 0.071 58.194 58.100 0.037 0.000 1.288 57 Y CB 0.480 38.945 38.460 0.008 0.000 1.084 57 Y HN -0.023 nan 8.280 nan 0.000 0.530 58 L N -0.998 120.282 121.223 0.096 0.000 2.253 58 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 58 L C 2.022 178.798 176.870 -0.158 0.000 1.078 58 L CA 0.698 55.558 54.840 0.033 0.000 0.805 58 L CB -0.626 41.431 42.059 -0.004 0.000 0.963 58 L HN 0.105 nan 8.230 nan 0.000 0.459 59 I N 0.598 121.058 120.570 -0.184 0.000 2.145 59 I HA -0.253 3.917 4.170 -0.000 0.000 0.244 59 I C -0.096 175.879 176.117 -0.237 0.000 1.075 59 I CA 2.009 63.131 61.300 -0.297 0.000 1.332 59 I CB -2.397 35.394 38.000 -0.348 0.000 1.033 59 I HN 0.176 nan 8.210 nan 0.000 0.410 60 P HA -0.210 nan 4.420 nan 0.000 0.215 60 P C 1.741 179.024 177.300 -0.028 0.000 1.157 60 P CA 1.637 64.738 63.100 0.002 0.000 0.874 60 P CB -0.048 31.687 31.700 0.058 0.000 0.790 61 E N -0.758 119.431 120.200 -0.020 0.000 2.153 61 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 61 E C 1.911 178.461 176.600 -0.083 0.000 0.988 61 E CA 0.994 57.421 56.400 0.045 0.000 0.811 61 E CB -0.442 29.399 29.700 0.234 0.000 0.746 61 E HN 0.069 nan 8.360 nan 0.000 0.466 62 A N 0.849 123.365 122.820 -0.507 0.000 1.877 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 62 A C 2.141 179.606 177.584 -0.198 0.000 1.186 62 A CA 1.103 52.759 52.037 -0.635 0.000 0.620 62 A CB -0.588 17.841 19.000 -0.951 0.000 0.822 62 A HN 0.269 nan 8.150 nan 0.000 0.443 63 L N -0.854 120.269 121.223 -0.168 0.000 2.027 63 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 63 L C 3.118 179.976 176.870 -0.020 0.000 1.074 63 L CA 1.001 55.795 54.840 -0.076 0.000 0.745 63 L CB -0.694 41.334 42.059 -0.053 0.000 0.898 63 L HN 0.419 nan 8.230 nan 0.000 0.433 64 A N -0.320 122.498 122.820 -0.004 0.000 1.948 64 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 64 A C 2.162 179.768 177.584 0.037 0.000 1.177 64 A CA 1.773 53.826 52.037 0.026 0.000 0.636 64 A CB -0.521 18.506 19.000 0.044 0.000 0.815 64 A HN 0.524 nan 8.150 nan 0.000 0.449 65 Q N -1.802 118.030 119.800 0.052 0.000 2.451 65 Q HA 0.225 4.565 4.340 -0.000 0.000 0.206 65 Q C 1.084 177.116 176.000 0.053 0.000 0.947 65 Q CA 0.331 56.178 55.803 0.075 0.000 0.937 65 Q CB -0.027 28.797 28.738 0.143 0.000 1.025 65 Q HN 0.907 nan 8.270 nan 0.000 0.511 66 G N 0.750 109.567 108.800 0.028 0.000 2.198 66 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 66 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 66 G C 0.110 175.023 174.900 0.022 0.000 1.025 66 G CA 0.012 45.122 45.100 0.017 0.000 0.769 66 G HN 0.386 nan 8.290 nan 0.000 0.507 67 C N 0.730 120.052 119.300 0.036 0.000 2.657 67 C HA 0.482 4.942 4.460 -0.000 0.000 0.404 67 C C 1.446 176.445 174.990 0.015 0.000 1.291 67 C CA 0.369 59.419 59.018 0.053 0.000 2.218 67 C CB 1.084 28.902 27.740 0.130 0.000 2.687 67 C HN 0.670 nan 8.230 nan 0.000 0.634 68 D N -0.504 119.905 120.400 0.015 0.000 2.469 68 D HA 0.057 4.697 4.640 -0.000 0.000 0.213 68 D C -0.191 176.108 176.300 -0.000 0.000 1.135 68 D CA 0.165 54.163 54.000 -0.003 0.000 0.834 68 D CB 0.191 40.989 40.800 -0.005 0.000 1.009 68 D HN 0.526 nan 8.370 nan 0.000 0.507 69 T N 1.021 115.586 114.554 0.018 0.000 2.991 69 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 69 T C -0.400 174.331 174.700 0.051 0.000 1.015 69 T CA -0.608 61.503 62.100 0.018 0.000 1.007 69 T CB 1.962 70.832 68.868 0.005 0.000 1.034 69 T HN 0.008 nan 8.240 nan 0.000 0.446 70 L N 3.092 124.345 121.223 0.050 0.000 2.275 70 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 70 L C -0.492 176.423 176.870 0.076 0.000 1.046 70 L CA -0.959 53.938 54.840 0.096 0.000 0.805 70 L CB 1.258 43.361 42.059 0.073 0.000 1.193 70 L HN 0.334 nan 8.230 nan 0.000 0.426 71 V N 2.523 122.489 119.914 0.085 0.000 2.487 71 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 71 V C -0.140 176.076 176.094 0.203 0.000 1.028 71 V CA -0.230 62.104 62.300 0.057 0.000 0.860 71 V CB 1.746 33.505 31.823 -0.107 0.000 0.991 71 V HN 0.850 nan 8.190 nan 0.000 0.427 72 S N 3.886 119.747 115.700 0.270 0.000 2.720 72 S HA 0.853 5.323 4.470 -0.000 0.000 0.287 72 S C -1.297 173.513 174.600 0.350 0.000 1.168 72 S CA -0.513 57.913 58.200 0.376 0.000 0.832 72 S CB 1.879 65.196 63.200 0.194 0.000 1.166 72 S HN 0.708 nan 8.310 nan 0.000 0.493 73 I N -0.140 120.518 120.570 0.148 0.000 3.006 73 I HA 0.789 4.959 4.170 -0.000 0.000 0.306 73 I C -0.501 175.521 176.117 -0.158 0.000 1.250 73 I CA -0.149 61.149 61.300 -0.003 0.000 0.996 73 I CB 1.954 39.892 38.000 -0.103 0.000 1.261 73 I HN 0.903 nan 8.210 nan 0.000 0.442 74 G N 2.579 111.131 108.800 -0.413 0.000 2.320 74 G HA2 0.453 4.413 3.960 -0.000 0.000 0.296 74 G HA3 0.453 4.413 3.960 -0.000 0.000 0.296 74 G C -0.902 173.309 174.900 -1.148 0.000 1.306 74 G CA -0.187 44.441 45.100 -0.787 0.000 0.836 74 G HN 0.937 nan 8.290 nan 0.000 0.517 75 G N -1.230 106.956 108.800 -1.023 0.000 2.651 75 G HA2 0.460 4.419 3.960 -0.000 0.000 0.260 75 G HA3 0.460 4.419 3.960 -0.000 0.000 0.260 75 G C 1.291 176.067 174.900 -0.207 0.000 1.216 75 G CA -0.252 44.529 45.100 -0.532 0.000 0.913 75 G HN 0.672 nan 8.290 nan 0.000 0.535 76 I N -0.639 119.901 120.570 -0.049 0.000 2.208 76 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 76 I C 2.024 178.053 176.117 -0.147 0.000 1.097 76 I CA 1.120 62.382 61.300 -0.064 0.000 1.363 76 I CB 0.034 38.063 38.000 0.047 0.000 1.051 76 I HN 0.245 nan 8.210 nan 0.000 0.413 77 Q N 0.799 120.518 119.800 -0.134 0.000 2.211 77 Q HA 0.190 4.530 4.340 -0.000 0.000 0.231 77 Q C 0.284 176.312 176.000 0.047 0.000 0.865 77 Q CA -0.056 55.674 55.803 -0.122 0.000 0.997 77 Q CB 0.285 28.920 28.738 -0.171 0.000 1.101 77 Q HN 0.238 nan 8.270 nan 0.000 0.468 78 S N 0.942 116.669 115.700 0.045 0.000 2.546 78 S HA 0.038 4.508 4.470 -0.000 0.000 0.290 78 S C 1.173 175.821 174.600 0.081 0.000 1.290 78 S CA -0.123 58.132 58.200 0.092 0.000 1.069 78 S CB 0.406 63.601 63.200 -0.009 0.000 0.846 78 S HN 0.301 nan 8.310 nan 0.000 0.495 79 N N 3.389 122.154 118.700 0.109 0.000 2.251 79 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 79 N C 1.750 177.290 175.510 0.049 0.000 1.019 79 N CA 1.017 54.112 53.050 0.076 0.000 0.862 79 N CB -0.483 38.038 38.487 0.057 0.000 0.992 79 N HN 0.814 nan 8.380 nan 0.000 0.429 80 Q N 1.485 121.309 119.800 0.039 0.000 2.014 80 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 80 Q C 1.934 177.953 176.000 0.033 0.000 0.993 80 Q CA 3.009 58.831 55.803 0.032 0.000 0.850 80 Q CB -0.814 27.945 28.738 0.035 0.000 0.916 80 Q HN 0.454 nan 8.270 nan 0.000 0.417 81 T N -1.362 113.206 114.554 0.023 0.000 2.759 81 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 81 T C 1.871 176.586 174.700 0.025 0.000 1.042 81 T CA 1.257 63.370 62.100 0.021 0.000 1.140 81 T CB -0.445 68.421 68.868 -0.003 0.000 0.864 81 T HN 0.319 nan 8.240 nan 0.000 0.455 82 R N 1.379 121.897 120.500 0.029 0.000 2.073 82 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 82 R C 2.514 178.833 176.300 0.033 0.000 1.134 82 R CA 1.798 57.920 56.100 0.037 0.000 0.952 82 R CB -0.531 29.803 30.300 0.057 0.000 0.850 82 R HN 0.601 nan 8.270 nan 0.000 0.433 83 Q N -0.108 119.713 119.800 0.034 0.000 2.084 83 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 83 Q C 2.189 178.194 176.000 0.008 0.000 0.978 83 Q CA 1.748 57.562 55.803 0.019 0.000 0.844 83 Q CB -0.047 28.704 28.738 0.022 0.000 0.898 83 Q HN 0.162 nan 8.270 nan 0.000 0.426 84 V N 0.880 120.806 119.914 0.020 0.000 2.490 84 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 84 V C 2.188 178.291 176.094 0.016 0.000 1.061 84 V CA 1.740 64.053 62.300 0.022 0.000 1.064 84 V CB -0.881 30.970 31.823 0.047 0.000 0.670 84 V HN 0.412 nan 8.190 nan 0.000 0.461 85 A N -0.164 122.666 122.820 0.018 0.000 1.898 85 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 85 A C 2.411 179.999 177.584 0.007 0.000 1.181 85 A CA 1.930 53.975 52.037 0.014 0.000 0.620 85 A CB -0.641 18.368 19.000 0.016 0.000 0.819 85 A HN 0.546 nan 8.150 nan 0.000 0.442 86 A N -0.526 122.294 122.820 -0.000 0.000 1.855 86 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 86 A C 2.213 179.797 177.584 0.000 0.000 1.191 86 A CA 1.651 53.681 52.037 -0.011 0.000 0.613 86 A CB -1.050 17.927 19.000 -0.038 0.000 0.829 86 A HN 0.372 nan 8.150 nan 0.000 0.442 87 V N 0.186 120.090 119.914 -0.016 0.000 2.282 87 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 87 V C 3.071 179.168 176.094 0.004 0.000 1.057 87 V CA 2.139 64.430 62.300 -0.016 0.000 1.032 87 V CB -1.397 30.396 31.823 -0.049 0.000 0.645 87 V HN 0.641 nan 8.190 nan 0.000 0.447 88 A N 0.103 122.918 122.820 -0.009 0.000 1.859 88 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 88 A C 2.472 180.051 177.584 -0.009 0.000 1.198 88 A CA 2.719 54.746 52.037 -0.017 0.000 0.629 88 A CB -1.123 17.874 19.000 -0.005 0.000 0.830 88 A HN 0.640 nan 8.150 nan 0.000 0.446 89 A N -1.161 121.665 122.820 0.010 0.000 1.908 89 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 89 A C 2.039 179.636 177.584 0.022 0.000 1.181 89 A CA 2.378 54.423 52.037 0.012 0.000 0.627 89 A CB -0.976 18.035 19.000 0.018 0.000 0.818 89 A HN 0.840 nan 8.150 nan 0.000 0.445 90 H N -0.377 118.666 119.070 -0.046 0.000 2.421 90 H HA 0.049 4.605 4.556 -0.000 0.000 0.298 90 H C 1.447 176.750 175.328 -0.042 0.000 1.087 90 H CA 1.829 57.853 56.048 -0.039 0.000 1.330 90 H CB -0.169 29.567 29.762 -0.043 0.000 1.388 90 H HN 0.391 nan 8.280 nan 0.000 0.526 91 L N -1.249 119.901 121.223 -0.121 0.000 2.567 91 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 91 L C 1.573 178.365 176.870 -0.131 0.000 1.119 91 L CA 0.482 55.212 54.840 -0.182 0.000 0.871 91 L CB 0.316 42.260 42.059 -0.191 0.000 1.036 91 L HN 0.601 nan 8.230 nan 0.000 0.459 92 G N 0.197 108.941 108.800 -0.094 0.000 2.132 92 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 92 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 92 G C 0.149 175.019 174.900 -0.050 0.000 0.989 92 G CA -0.086 44.974 45.100 -0.066 0.000 0.676 92 G HN 0.207 nan 8.290 nan 0.000 0.522 93 M N -0.072 119.498 119.600 -0.049 0.000 2.478 93 M HA 0.458 4.938 4.480 -0.000 0.000 0.327 93 M C 0.826 177.114 176.300 -0.020 0.000 1.187 93 M CA -0.584 54.694 55.300 -0.036 0.000 1.022 93 M CB 1.429 34.003 32.600 -0.044 0.000 1.629 93 M HN 0.058 nan 8.290 nan 0.000 0.461 94 K N 0.261 120.654 120.400 -0.012 0.000 2.118 94 K HA 0.480 4.800 4.320 -0.000 0.000 0.240 94 K C -0.805 175.795 176.600 0.001 0.000 1.035 94 K CA -0.501 55.782 56.287 -0.006 0.000 0.899 94 K CB 1.076 33.573 32.500 -0.006 0.000 1.085 94 K HN 0.679 nan 8.250 nan 0.000 0.498 95 C N 0.987 120.290 119.300 0.005 0.000 2.811 95 C HA 0.464 4.924 4.460 -0.000 0.000 0.352 95 C C -1.492 173.507 174.990 0.014 0.000 1.098 95 C CA -0.535 58.491 59.018 0.014 0.000 1.295 95 C CB 0.771 28.521 27.740 0.016 0.000 1.758 95 C HN 0.469 nan 8.230 nan 0.000 0.488 96 V N 6.915 126.841 119.914 0.019 0.000 2.487 96 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 96 V C -0.485 175.637 176.094 0.046 0.000 1.028 96 V CA -0.328 61.983 62.300 0.019 0.000 0.860 96 V CB 1.667 33.488 31.823 -0.003 0.000 0.991 96 V HN 0.776 nan 8.190 nan 0.000 0.427 97 L N 5.217 126.468 121.223 0.047 0.000 2.362 97 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 97 L C -0.646 176.259 176.870 0.059 0.000 0.998 97 L CA -0.917 53.961 54.840 0.063 0.000 0.820 97 L CB 2.234 44.313 42.059 0.033 0.000 1.270 97 L HN 0.331 nan 8.230 nan 0.000 0.415 98 V N 3.058 123.029 119.914 0.096 0.000 2.364 98 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 98 V C -0.174 175.900 176.094 -0.033 0.000 1.036 98 V CA -0.636 61.709 62.300 0.075 0.000 0.880 98 V CB 1.149 33.086 31.823 0.189 0.000 0.991 98 V HN 0.656 nan 8.190 nan 0.000 0.460 99 Q N 4.283 124.048 119.800 -0.058 0.000 2.368 99 Q HA 0.500 4.840 4.340 -0.000 0.000 0.263 99 Q C -0.494 175.421 176.000 -0.143 0.000 1.009 99 Q CA -0.223 55.497 55.803 -0.139 0.000 0.818 99 Q CB 2.483 31.172 28.738 -0.083 0.000 1.239 99 Q HN 0.741 nan 8.270 nan 0.000 0.464 100 E N 1.286 121.303 120.200 -0.306 0.000 2.227 100 E HA 0.238 4.588 4.350 -0.000 0.000 0.268 100 E C -0.448 176.090 176.600 -0.104 0.000 0.990 100 E CA -0.799 55.492 56.400 -0.182 0.000 0.856 100 E CB 0.980 30.601 29.700 -0.132 0.000 1.159 100 E HN 0.251 nan 8.360 nan 0.000 0.401 101 N N 1.483 120.251 118.700 0.113 0.000 2.968 101 N HA 0.037 4.777 4.740 -0.000 0.000 0.271 101 N C -0.472 175.270 175.510 0.387 0.000 1.174 101 N CA -0.020 53.153 53.050 0.205 0.000 1.096 101 N CB 0.126 38.710 38.487 0.161 0.000 1.403 101 N HN 0.446 nan 8.380 nan 0.000 0.522 102 W N 1.412 122.823 121.300 0.186 0.000 3.047 102 W HA 0.197 4.857 4.660 -0.000 0.000 0.250 102 W C -0.189 176.500 176.519 0.284 0.000 1.314 102 W CA -0.128 57.343 57.345 0.210 0.000 1.540 102 W CB -0.251 29.358 29.460 0.249 0.000 1.127 102 W HN 0.045 nan 8.180 nan 0.000 0.679 103 V N 1.760 121.941 119.914 0.445 0.000 2.588 103 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 103 V C 0.107 176.307 176.094 0.176 0.000 1.042 103 V CA -1.148 61.329 62.300 0.295 0.000 0.877 103 V CB 1.766 33.724 31.823 0.225 0.000 0.996 103 V HN -0.151 nan 8.190 nan 0.000 0.425 104 N N 3.949 122.732 118.700 0.139 0.000 3.050 104 N HA 0.194 4.934 4.740 -0.000 0.000 0.289 104 N C -1.109 174.461 175.510 0.101 0.000 1.209 104 N CA 0.221 53.325 53.050 0.090 0.000 1.154 104 N CB -0.039 38.491 38.487 0.072 0.000 1.444 104 N HN 0.713 nan 8.380 nan 0.000 0.529 105 Y N 0.244 120.451 120.300 -0.155 0.000 2.534 105 Y HA 0.366 4.916 4.550 -0.000 0.000 0.345 105 Y C -0.902 174.785 175.900 -0.354 0.000 1.031 105 Y CA -1.392 56.538 58.100 -0.284 0.000 1.022 105 Y CB 1.546 39.740 38.460 -0.444 0.000 1.292 105 Y HN 0.169 nan 8.280 nan 0.000 0.459 106 S N 3.172 118.381 115.700 -0.819 0.000 2.383 106 S HA 0.348 4.818 4.470 -0.000 0.000 0.196 106 S C -1.641 172.555 174.600 -0.674 0.000 1.364 106 S CA -0.770 57.080 58.200 -0.583 0.000 1.212 106 S CB 0.627 63.638 63.200 -0.314 0.000 1.171 106 S HN 0.634 nan 8.310 nan 0.000 0.456 107 D N 2.081 122.079 120.400 -0.670 0.000 2.163 107 D HA 0.707 5.347 4.640 -0.000 0.000 0.248 107 D C 1.224 177.445 176.300 -0.132 0.000 1.035 107 D CA -0.323 53.442 54.000 -0.393 0.000 0.872 107 D CB 1.742 42.414 40.800 -0.213 0.000 1.183 107 D HN 0.433 nan 8.370 nan 0.000 0.445 108 A N 2.412 125.179 122.820 -0.088 0.000 2.024 108 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 108 A C 1.561 179.158 177.584 0.021 0.000 1.164 108 A CA 1.914 53.932 52.037 -0.032 0.000 0.643 108 A CB -0.514 18.470 19.000 -0.027 0.000 0.806 108 A HN 0.813 nan 8.150 nan 0.000 0.451 109 V N -5.153 114.795 119.914 0.057 0.000 3.085 109 V HA 0.284 4.404 4.120 -0.000 0.000 0.345 109 V C 1.341 177.500 176.094 0.110 0.000 1.397 109 V CA -0.061 62.282 62.300 0.072 0.000 1.165 109 V CB -1.270 30.592 31.823 0.064 0.000 1.153 109 V HN 0.354 nan 8.190 nan 0.000 0.495 110 Y N 3.553 123.845 120.300 -0.013 0.000 2.256 110 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 110 Y C 1.926 177.836 175.900 0.018 0.000 1.155 110 Y CA 2.219 60.321 58.100 0.003 0.000 1.203 110 Y CB 0.250 38.711 38.460 0.001 0.000 0.980 110 Y HN 0.660 nan 8.280 nan 0.000 0.530 111 D N -1.607 118.838 120.400 0.075 0.000 2.463 111 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 111 D C 1.043 177.340 176.300 -0.005 0.000 1.174 111 D CA 0.040 54.041 54.000 0.002 0.000 0.829 111 D CB -0.261 40.571 40.800 0.052 0.000 0.993 111 D HN 0.316 nan 8.370 nan 0.000 0.497 112 R N -0.236 120.263 120.500 -0.001 0.000 2.541 112 R HA 0.225 4.565 4.340 -0.000 0.000 0.332 112 R C 0.129 176.434 176.300 0.008 0.000 0.951 112 R CA -0.043 56.062 56.100 0.008 0.000 1.136 112 R CB 1.694 32.007 30.300 0.021 0.000 1.449 112 R HN 0.178 nan 8.270 nan 0.000 0.531 113 V N -4.310 115.602 119.914 -0.005 0.000 3.156 113 V HA 0.898 5.018 4.120 -0.000 0.000 0.311 113 V C 0.763 176.853 176.094 -0.007 0.000 1.208 113 V CA -0.144 62.161 62.300 0.010 0.000 1.063 113 V CB 1.048 32.889 31.823 0.030 0.000 1.098 113 V HN 0.292 nan 8.190 nan 0.000 0.452 114 G N 1.262 110.072 108.800 0.017 0.000 2.611 114 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.301 114 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.301 114 G C 0.698 175.614 174.900 0.027 0.000 1.233 114 G CA 1.008 46.118 45.100 0.018 0.000 0.993 114 G HN 1.112 nan 8.290 nan 0.000 0.553 115 N N 0.067 118.775 118.700 0.014 0.000 2.069 115 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 115 N C 2.426 177.941 175.510 0.009 0.000 1.031 115 N CA 1.716 54.783 53.050 0.028 0.000 0.852 115 N CB -0.276 38.226 38.487 0.026 0.000 1.018 115 N HN 0.574 nan 8.380 nan 0.000 0.423 116 I N 1.388 121.940 120.570 -0.030 0.000 2.315 116 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 116 I C 2.640 178.753 176.117 -0.006 0.000 1.117 116 I CA 1.158 62.441 61.300 -0.028 0.000 1.404 116 I CB -0.081 37.884 38.000 -0.059 0.000 1.071 116 I HN 0.189 nan 8.210 nan 0.000 0.419 117 Q N 0.493 120.292 119.800 -0.000 0.000 2.061 117 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 117 Q C 2.274 178.290 176.000 0.027 0.000 0.984 117 Q CA 2.250 58.062 55.803 0.015 0.000 0.846 117 Q CB -0.178 28.574 28.738 0.023 0.000 0.902 117 Q HN 0.527 nan 8.270 nan 0.000 0.421 118 M N -0.149 119.476 119.600 0.041 0.000 2.159 118 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 118 M C 2.339 178.657 176.300 0.030 0.000 1.063 118 M CA 1.379 56.707 55.300 0.048 0.000 1.110 118 M CB 0.020 32.669 32.600 0.082 0.000 1.374 118 M HN 0.168 nan 8.290 nan 0.000 0.411 119 S N 0.103 115.818 115.700 0.024 0.000 2.368 119 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 119 S C 1.843 176.451 174.600 0.013 0.000 1.030 119 S CA 1.088 59.298 58.200 0.017 0.000 0.999 119 S CB -0.280 62.928 63.200 0.012 0.000 0.844 119 S HN 0.437 nan 8.310 nan 0.000 0.459 120 R N 0.557 121.065 120.500 0.012 0.000 2.075 120 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 120 R C 2.219 178.526 176.300 0.011 0.000 1.126 120 R CA 1.162 57.269 56.100 0.010 0.000 0.963 120 R CB -0.532 29.774 30.300 0.010 0.000 0.858 120 R HN 0.405 nan 8.270 nan 0.000 0.435 121 I N 1.151 121.729 120.570 0.014 0.000 2.226 121 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 121 I C 2.009 178.131 176.117 0.009 0.000 1.100 121 I CA 1.235 62.542 61.300 0.013 0.000 1.374 121 I CB -0.218 37.792 38.000 0.017 0.000 1.057 121 I HN 0.140 nan 8.210 nan 0.000 0.413 122 L N 0.646 121.874 121.223 0.009 0.000 2.642 122 L HA -0.053 4.286 4.340 -0.000 0.000 0.236 122 L C 1.647 178.520 176.870 0.006 0.000 1.169 122 L CA 0.834 55.678 54.840 0.006 0.000 0.851 122 L CB -0.703 41.359 42.059 0.006 0.000 0.968 122 L HN 0.578 nan 8.230 nan 0.000 0.453 123 G N -0.779 108.025 108.800 0.006 0.000 2.176 123 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 123 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 123 G C 0.449 175.352 174.900 0.005 0.000 0.979 123 G CA -0.019 45.084 45.100 0.005 0.000 0.641 123 G HN 0.536 nan 8.290 nan 0.000 0.530 124 A N 0.161 122.985 122.820 0.008 0.000 2.425 124 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 124 A C 0.470 178.059 177.584 0.009 0.000 1.077 124 A CA 0.658 52.701 52.037 0.009 0.000 0.781 124 A CB 0.340 19.348 19.000 0.013 0.000 1.020 124 A HN 0.466 nan 8.150 nan 0.000 0.494 125 D N 2.114 122.519 120.400 0.009 0.000 2.393 125 D HA 0.288 4.928 4.640 -0.000 0.000 0.232 125 D C -0.830 175.477 176.300 0.011 0.000 1.192 125 D CA -0.009 53.996 54.000 0.008 0.000 0.882 125 D CB 0.501 41.305 40.800 0.005 0.000 1.038 125 D HN 0.084 nan 8.370 nan 0.000 0.499 126 V N 6.251 126.171 119.914 0.010 0.000 2.334 126 V HA 0.267 4.387 4.120 -0.000 0.000 0.267 126 V C 0.782 176.882 176.094 0.010 0.000 1.040 126 V CA -0.566 61.739 62.300 0.009 0.000 0.866 126 V CB 0.526 32.351 31.823 0.004 0.000 1.019 126 V HN 0.318 nan 8.190 nan 0.000 0.468 127 R N 5.530 126.038 120.500 0.015 0.000 2.204 127 R HA 0.518 4.858 4.340 -0.000 0.000 0.341 127 R C -0.961 175.349 176.300 0.017 0.000 1.035 127 R CA -0.426 55.686 56.100 0.019 0.000 0.887 127 R CB 0.869 31.185 30.300 0.028 0.000 1.114 127 R HN 0.583 nan 8.270 nan 0.000 0.473 128 L N 4.463 125.696 121.223 0.016 0.000 2.264 128 L HA 0.319 4.659 4.340 -0.000 0.000 0.289 128 L C 0.636 177.523 176.870 0.028 0.000 1.044 128 L CA -0.781 54.069 54.840 0.017 0.000 0.807 128 L CB 1.237 43.308 42.059 0.019 0.000 1.192 128 L HN 0.365 nan 8.230 nan 0.000 0.425 141 W N 3.089 124.412 121.300 0.039 0.000 2.329 141 W HA -0.093 4.567 4.660 -0.000 0.000 0.324 141 W C 1.759 178.291 176.519 0.023 0.000 1.222 141 W CA 2.117 59.483 57.345 0.035 0.000 1.270 141 W CB -0.126 29.362 29.460 0.047 0.000 1.167 141 W HN 0.313 nan 8.180 nan 0.000 0.467 142 E N 0.867 121.091 120.200 0.040 0.000 2.153 142 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 142 E C 1.375 177.913 176.600 -0.104 0.000 0.988 142 E CA 1.919 58.249 56.400 -0.118 0.000 0.811 142 E CB -0.760 28.942 29.700 0.003 0.000 0.746 142 E HN 0.508 nan 8.360 nan 0.000 0.466 143 D N 0.856 121.240 120.400 -0.028 0.000 2.178 143 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 143 D C 1.865 178.132 176.300 -0.056 0.000 0.974 143 D CA 1.473 55.459 54.000 -0.024 0.000 0.841 143 D CB -0.022 40.787 40.800 0.015 0.000 0.953 143 D HN 0.188 nan 8.370 nan 0.000 0.478 144 A N 0.405 123.178 122.820 -0.080 0.000 1.872 144 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 144 A C 2.127 179.610 177.584 -0.170 0.000 1.187 144 A CA 0.783 52.759 52.037 -0.102 0.000 0.614 144 A CB -0.777 18.170 19.000 -0.088 0.000 0.826 144 A HN 0.145 nan 8.150 nan 0.000 0.442 145 L N -0.773 120.274 121.223 -0.293 0.000 1.989 145 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 145 L C 2.710 179.478 176.870 -0.170 0.000 1.071 145 L CA 1.954 56.615 54.840 -0.297 0.000 0.749 145 L CB -0.569 41.232 42.059 -0.429 0.000 0.890 145 L HN 0.468 nan 8.230 nan 0.000 0.431 146 E N -0.115 120.002 120.200 -0.138 0.000 2.118 146 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 146 E C 2.295 178.856 176.600 -0.065 0.000 0.992 146 E CA 1.558 57.907 56.400 -0.085 0.000 0.804 146 E CB -0.216 29.446 29.700 -0.063 0.000 0.741 146 E HN 0.256 nan 8.360 nan 0.000 0.458 147 S N -1.110 114.551 115.700 -0.065 0.000 2.374 147 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 147 S C 1.947 176.520 174.600 -0.044 0.000 1.037 147 S CA 1.474 59.647 58.200 -0.045 0.000 1.024 147 S CB -0.401 62.774 63.200 -0.041 0.000 0.861 147 S HN 0.217 nan 8.310 nan 0.000 0.456 148 V N 1.967 121.846 119.914 -0.058 0.000 2.358 148 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 148 V C 2.621 178.692 176.094 -0.038 0.000 1.047 148 V CA 2.053 64.324 62.300 -0.047 0.000 1.035 148 V CB -0.713 31.074 31.823 -0.059 0.000 0.658 148 V HN 0.446 nan 8.190 nan 0.000 0.452 149 R N 0.557 121.030 120.500 -0.045 0.000 2.070 149 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 149 R C 2.472 178.757 176.300 -0.025 0.000 1.138 149 R CA 1.545 57.624 56.100 -0.034 0.000 0.936 149 R CB -0.877 29.399 30.300 -0.039 0.000 0.839 149 R HN 0.482 nan 8.270 nan 0.000 0.429 150 A N 1.217 124.021 122.820 -0.027 0.000 2.093 150 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 150 A C 2.177 179.752 177.584 -0.016 0.000 1.162 150 A CA 1.869 53.894 52.037 -0.020 0.000 0.655 150 A CB -0.563 18.425 19.000 -0.020 0.000 0.805 150 A HN 0.464 nan 8.150 nan 0.000 0.461 151 A N -2.407 120.402 122.820 -0.018 0.000 2.218 151 A HA 0.436 4.755 4.320 -0.000 0.000 0.209 151 A C 1.720 179.297 177.584 -0.012 0.000 1.168 151 A CA 1.146 53.175 52.037 -0.014 0.000 0.804 151 A CB -0.570 18.421 19.000 -0.015 0.000 0.834 151 A HN 1.885 nan 8.150 nan 0.000 0.482 152 G N -2.268 106.524 108.800 -0.013 0.000 2.148 152 G HA2 0.072 4.032 3.960 -0.000 0.000 0.203 152 G HA3 0.072 4.032 3.960 -0.000 0.000 0.203 152 G C 0.529 175.423 174.900 -0.009 0.000 0.993 152 G CA 0.104 45.198 45.100 -0.010 0.000 0.661 152 G HN 1.351 nan 8.290 nan 0.000 0.518 153 G N -0.734 108.059 108.800 -0.012 0.000 2.537 153 G HA2 0.650 4.610 3.960 -0.000 0.000 0.323 153 G HA3 0.650 4.610 3.960 -0.000 0.000 0.323 153 G C -0.626 174.268 174.900 -0.008 0.000 1.207 153 G CA -0.424 44.671 45.100 -0.009 0.000 0.976 153 G HN 0.400 nan 8.290 nan 0.000 0.487 154 K N 1.492 121.893 120.400 0.001 0.000 2.425 154 K HA 0.410 4.730 4.320 -0.000 0.000 0.259 154 K C -2.526 174.087 176.600 0.022 0.000 0.978 154 K CA -1.906 54.386 56.287 0.009 0.000 0.883 154 K CB 2.260 34.773 32.500 0.021 0.000 1.110 154 K HN 0.256 nan 8.250 nan 0.000 0.436 155 P HA 0.062 nan 4.420 nan 0.000 0.286 155 P C -1.547 175.785 177.300 0.054 0.000 1.261 155 P CA -0.430 62.674 63.100 0.008 0.000 0.821 155 P CB 0.716 32.375 31.700 -0.069 0.000 1.013 156 Y N 2.316 122.605 120.300 -0.018 0.000 2.356 156 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 156 Y C -0.244 175.680 175.900 0.041 0.000 0.958 156 Y CA -0.824 57.289 58.100 0.021 0.000 1.196 156 Y CB 0.894 39.370 38.460 0.026 0.000 1.137 156 Y HN 0.486 nan 8.280 nan 0.000 0.485 157 A N 8.031 130.617 122.820 -0.390 0.000 2.395 157 A HA 0.449 4.769 4.320 -0.000 0.000 0.286 157 A C -0.597 177.002 177.584 0.026 0.000 1.193 157 A CA -0.231 51.726 52.037 -0.134 0.000 0.852 157 A CB -0.696 18.262 19.000 -0.071 0.000 1.118 157 A HN 0.778 nan 8.150 nan 0.000 0.524 158 I N 6.159 126.889 120.570 0.267 0.000 2.359 158 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 158 I C -1.937 174.358 176.117 0.297 0.000 1.018 158 I CA -2.109 59.337 61.300 0.244 0.000 1.173 158 I CB 1.779 39.904 38.000 0.209 0.000 1.326 158 I HN 0.511 nan 8.210 nan 0.000 0.462 159 P HA 0.072 nan 4.420 nan 0.000 0.273 159 P C -0.235 177.033 177.300 -0.054 0.000 1.250 159 P CA -0.394 62.681 63.100 -0.040 0.000 0.793 159 P CB 0.670 32.380 31.700 0.015 0.000 1.011 160 A N 0.622 123.374 122.820 -0.114 0.000 2.573 160 A HA 0.297 4.617 4.320 -0.000 0.000 0.250 160 A C 1.616 179.220 177.584 0.034 0.000 1.049 160 A CA 0.840 52.887 52.037 0.017 0.000 0.767 160 A CB -1.869 17.208 19.000 0.127 0.000 0.965 160 A HN 0.904 nan 8.150 nan 0.000 0.514 161 G N 1.403 110.231 108.800 0.047 0.000 2.186 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.266 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.266 161 G C 0.974 175.884 174.900 0.018 0.000 0.982 161 G CA 0.692 45.807 45.100 0.025 0.000 0.670 161 G HN 2.133 nan 8.290 nan 0.000 0.533 162 C N -1.785 117.529 119.300 0.023 0.000 4.473 162 C HA -0.266 4.194 4.460 -0.000 0.000 0.272 162 C C 2.694 177.704 174.990 0.034 0.000 1.434 162 C CA 1.318 60.344 59.018 0.014 0.000 1.761 162 C CB -2.456 25.290 27.740 0.009 0.000 1.564 162 C HN 0.824 nan 8.230 nan 0.000 0.725 163 S N 0.076 115.792 115.700 0.025 0.000 2.349 163 S HA -0.138 4.332 4.470 -0.000 0.000 0.216 163 S C 0.900 175.529 174.600 0.048 0.000 1.033 163 S CA 1.478 59.690 58.200 0.020 0.000 1.021 163 S CB -0.142 63.049 63.200 -0.014 0.000 0.968 163 S HN 0.733 nan 8.310 nan 0.000 0.426 164 D N 1.728 122.152 120.400 0.040 0.000 2.600 164 D HA 0.068 4.708 4.640 -0.000 0.000 0.226 164 D C -0.511 175.860 176.300 0.119 0.000 1.119 164 D CA 0.307 54.335 54.000 0.046 0.000 1.051 164 D CB -0.559 40.244 40.800 0.005 0.000 1.106 164 D HN 0.340 nan 8.370 nan 0.000 0.491 165 H N 1.321 120.398 119.070 0.012 0.000 2.974 165 H HA 0.216 4.772 4.556 -0.000 0.000 0.366 165 H C -2.154 173.187 175.328 0.022 0.000 1.155 165 H CA -1.328 54.738 56.048 0.030 0.000 1.186 165 H CB 2.342 32.139 29.762 0.057 0.000 1.799 165 H HN -0.066 nan 8.280 nan 0.000 0.541 166 P HA -0.115 nan 4.420 nan 0.000 0.216 166 P C 1.305 178.659 177.300 0.090 0.000 1.154 166 P CA 1.396 64.485 63.100 -0.018 0.000 0.865 166 P CB 0.322 31.957 31.700 -0.108 0.000 0.789 167 L N -2.592 118.833 121.223 0.335 0.000 2.607 167 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 167 L C 2.334 179.273 176.870 0.115 0.000 1.123 167 L CA 0.440 55.389 54.840 0.182 0.000 0.890 167 L CB -0.962 41.275 42.059 0.297 0.000 1.103 167 L HN 0.004 nan 8.230 nan 0.000 0.468 168 G N 0.515 109.427 108.800 0.185 0.000 2.501 168 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 168 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 168 G C 1.364 176.286 174.900 0.036 0.000 1.114 168 G CA 0.830 45.981 45.100 0.085 0.000 0.757 168 G HN 0.497 nan 8.290 nan 0.000 0.559 169 G N -0.268 108.523 108.800 -0.016 0.000 3.159 169 G HA2 0.248 4.208 3.960 -0.000 0.000 0.232 169 G HA3 0.248 4.208 3.960 -0.000 0.000 0.232 169 G C 1.511 176.341 174.900 -0.116 0.000 1.116 169 G CA -0.198 44.884 45.100 -0.030 0.000 0.767 169 G HN 0.366 nan 8.290 nan 0.000 0.547 170 L N 0.869 121.934 121.223 -0.265 0.000 2.046 170 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 170 L C 3.091 179.580 176.870 -0.634 0.000 1.077 170 L CA 1.243 55.734 54.840 -0.583 0.000 0.747 170 L CB -0.615 40.874 42.059 -0.951 0.000 0.896 170 L HN 0.290 nan 8.230 nan 0.000 0.432 171 G N 0.118 108.696 108.800 -0.369 0.000 2.529 171 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 171 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 171 G C 1.235 175.990 174.900 -0.242 0.000 1.177 171 G CA 0.822 45.826 45.100 -0.160 0.000 0.773 171 G HN 0.277 nan 8.290 nan 0.000 0.573 172 F N 0.185 120.099 119.950 -0.060 0.000 2.811 172 F HA 0.203 4.730 4.527 -0.000 0.000 0.301 172 F C 2.294 178.095 175.800 0.003 0.000 1.151 172 F CA -0.199 57.798 58.000 -0.004 0.000 1.412 172 F CB 0.484 39.417 39.000 -0.111 0.000 1.113 172 F HN -0.035 nan 8.300 nan 0.000 0.579 173 V N -0.710 119.196 119.914 -0.013 0.000 2.535 173 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 173 V C 2.607 178.649 176.094 -0.086 0.000 1.045 173 V CA 1.806 64.065 62.300 -0.068 0.000 1.058 173 V CB -1.132 30.607 31.823 -0.140 0.000 0.689 173 V HN 0.406 nan 8.190 nan 0.000 0.461 174 G N -0.508 108.230 108.800 -0.105 0.000 2.422 174 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 174 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 174 G C 1.547 176.412 174.900 -0.058 0.000 1.146 174 G CA 0.922 45.984 45.100 -0.063 0.000 0.769 174 G HN 0.479 nan 8.290 nan 0.000 0.547 175 F N 2.517 122.344 119.950 -0.205 0.000 2.065 175 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 175 F C 2.761 178.475 175.800 -0.143 0.000 1.112 175 F CA 1.809 59.712 58.000 -0.161 0.000 1.212 175 F CB -0.314 38.628 39.000 -0.096 0.000 0.975 175 F HN 0.219 nan 8.300 nan 0.000 0.476 176 A N -0.526 122.233 122.820 -0.103 0.000 1.972 176 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 176 A C 2.023 179.321 177.584 -0.476 0.000 1.169 176 A CA 1.780 53.386 52.037 -0.718 0.000 0.635 176 A CB -0.891 17.394 19.000 -1.193 0.000 0.810 176 A HN 0.551 nan 8.150 nan 0.000 0.446 177 E N -0.174 119.860 120.200 -0.277 0.000 2.017 177 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 177 E C 1.992 178.494 176.600 -0.163 0.000 0.997 177 E CA 1.532 57.827 56.400 -0.175 0.000 0.804 177 E CB -0.217 29.419 29.700 -0.107 0.000 0.757 177 E HN 0.684 nan 8.360 nan 0.000 0.448 178 E N -0.525 119.564 120.200 -0.185 0.000 2.086 178 E HA -0.240 4.110 4.350 -0.000 0.000 0.200 178 E C 2.034 178.520 176.600 -0.189 0.000 1.012 178 E CA 1.588 57.878 56.400 -0.183 0.000 0.812 178 E CB -0.006 29.558 29.700 -0.227 0.000 0.743 178 E HN 0.117 nan 8.360 nan 0.000 0.453 179 V N 0.720 120.474 119.914 -0.267 0.000 2.343 179 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 179 V C 2.339 178.438 176.094 0.009 0.000 1.051 179 V CA 1.881 64.107 62.300 -0.125 0.000 1.036 179 V CB -0.463 31.347 31.823 -0.021 0.000 0.654 179 V HN 0.252 nan 8.190 nan 0.000 0.451 180 R N -0.059 120.431 120.500 -0.016 0.000 2.073 180 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 180 R C 2.481 178.762 176.300 -0.032 0.000 1.134 180 R CA 1.533 57.636 56.100 0.006 0.000 0.952 180 R CB -0.671 29.619 30.300 -0.017 0.000 0.850 180 R HN 0.532 nan 8.270 nan 0.000 0.433 181 A N 1.230 124.018 122.820 -0.054 0.000 1.908 181 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 181 A C 2.022 179.568 177.584 -0.064 0.000 1.181 181 A CA 1.443 53.447 52.037 -0.056 0.000 0.627 181 A CB -0.424 18.542 19.000 -0.056 0.000 0.818 181 A HN 0.385 nan 8.150 nan 0.000 0.445 182 Q N -0.836 118.928 119.800 -0.060 0.000 2.230 182 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 182 Q C 1.815 177.742 176.000 -0.122 0.000 0.963 182 Q CA 1.266 57.032 55.803 -0.062 0.000 0.866 182 Q CB -0.095 28.628 28.738 -0.025 0.000 0.931 182 Q HN 0.782 nan 8.270 nan 0.000 0.452 183 E N 0.783 120.916 120.200 -0.112 0.000 2.152 183 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 183 E C 1.976 178.406 176.600 -0.285 0.000 0.983 183 E CA 0.724 56.962 56.400 -0.270 0.000 0.818 183 E CB -0.054 29.563 29.700 -0.139 0.000 0.758 183 E HN 0.325 nan 8.360 nan 0.000 0.467 184 A N 1.788 124.513 122.820 -0.159 0.000 1.883 184 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 184 A C 1.960 179.457 177.584 -0.145 0.000 1.186 184 A CA 1.671 53.633 52.037 -0.125 0.000 0.624 184 A CB -0.466 18.488 19.000 -0.078 0.000 0.822 184 A HN 0.175 nan 8.150 nan 0.000 0.444 185 E N -0.139 119.974 120.200 -0.144 0.000 2.077 185 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 185 E C 1.927 178.417 176.600 -0.184 0.000 0.989 185 E CA 1.221 57.545 56.400 -0.128 0.000 0.800 185 E CB -0.333 29.310 29.700 -0.094 0.000 0.746 185 E HN 0.630 nan 8.360 nan 0.000 0.452 186 L N -0.302 120.713 121.223 -0.346 0.000 2.275 186 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 186 L C 1.536 178.120 176.870 -0.476 0.000 1.119 186 L CA 0.705 55.212 54.840 -0.556 0.000 0.790 186 L CB -0.468 40.812 42.059 -1.298 0.000 0.919 186 L HN 0.364 nan 8.230 nan 0.000 0.443 187 G N 0.690 109.262 108.800 -0.380 0.000 2.160 187 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 187 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 187 G C -0.061 174.804 174.900 -0.058 0.000 1.022 187 G CA 0.317 45.325 45.100 -0.155 0.000 0.741 187 G HN 0.402 nan 8.290 nan 0.000 0.508 188 F N -2.599 117.249 119.950 -0.170 0.000 2.719 188 F HA 0.791 5.318 4.527 -0.000 0.000 0.309 188 F C -0.739 174.867 175.800 -0.324 0.000 1.138 188 F CA -2.212 55.653 58.000 -0.226 0.000 0.943 188 F CB 0.772 39.618 39.000 -0.257 0.000 1.304 188 F HN 0.017 nan 8.300 nan 0.000 0.445 189 K N 1.547 121.951 120.400 0.006 0.000 2.164 189 K HA 0.571 4.891 4.320 -0.000 0.000 0.258 189 K C -1.542 174.981 176.600 -0.129 0.000 0.951 189 K CA -0.695 55.541 56.287 -0.085 0.000 0.844 189 K CB 1.796 34.288 32.500 -0.012 0.000 1.099 189 K HN 0.475 nan 8.250 nan 0.000 0.435 190 F N 1.666 121.642 119.950 0.042 0.000 2.429 190 F HA 0.021 4.548 4.527 -0.000 0.000 0.348 190 F C 1.542 177.288 175.800 -0.090 0.000 1.109 190 F CA 0.051 58.039 58.000 -0.018 0.000 1.232 190 F CB 0.591 39.561 39.000 -0.050 0.000 1.157 190 F HN 0.587 nan 8.300 nan 0.000 0.564 191 D N 1.325 121.757 120.400 0.055 0.000 2.183 191 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 191 D C -0.200 175.759 176.300 -0.569 0.000 0.962 191 D CA 1.589 55.453 54.000 -0.227 0.000 0.849 191 D CB 0.151 40.882 40.800 -0.114 0.000 0.978 191 D HN 0.353 nan 8.370 nan 0.000 0.488 192 Y N -1.100 119.230 120.300 0.051 0.000 2.638 192 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 192 Y C -0.354 175.534 175.900 -0.021 0.000 1.084 192 Y CA -1.124 56.994 58.100 0.029 0.000 1.068 192 Y CB 1.942 40.492 38.460 0.150 0.000 1.294 192 Y HN -0.442 nan 8.280 nan 0.000 0.480 193 V N 1.787 121.786 119.914 0.142 0.000 2.668 193 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 193 V C -1.177 174.969 176.094 0.087 0.000 1.071 193 V CA -0.868 61.465 62.300 0.055 0.000 0.894 193 V CB 1.968 33.776 31.823 -0.026 0.000 1.008 193 V HN 0.524 nan 8.190 nan 0.000 0.425 194 V N 5.310 125.264 119.914 0.066 0.000 2.394 194 V HA 0.693 4.813 4.120 -0.000 0.000 0.282 194 V C -0.280 175.735 176.094 -0.131 0.000 1.031 194 V CA -0.428 61.895 62.300 0.038 0.000 0.881 194 V CB 1.785 33.695 31.823 0.145 0.000 0.982 194 V HN 0.632 nan 8.190 nan 0.000 0.451 195 V N 5.643 125.480 119.914 -0.128 0.000 2.888 195 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 195 V C -0.558 175.445 176.094 -0.151 0.000 1.114 195 V CA -0.585 61.584 62.300 -0.219 0.000 0.940 195 V CB 2.097 33.771 31.823 -0.248 0.000 1.021 195 V HN 1.057 nan 8.190 nan 0.000 0.426 196 C N 4.958 124.160 119.300 -0.163 0.000 2.452 196 C HA 0.823 5.283 4.460 -0.000 0.000 0.379 196 C C 0.481 175.429 174.990 -0.070 0.000 1.275 196 C CA 0.152 59.135 59.018 -0.058 0.000 2.056 196 C CB 0.133 27.879 27.740 0.010 0.000 2.506 196 C HN 0.981 nan 8.230 nan 0.000 0.560 197 S N 3.346 119.043 115.700 -0.005 0.000 2.521 197 S HA 0.716 5.186 4.470 -0.000 0.000 0.295 197 S C 0.110 174.741 174.600 0.052 0.000 1.098 197 S CA -0.582 57.606 58.200 -0.021 0.000 0.999 197 S CB 1.948 65.122 63.200 -0.043 0.000 1.034 197 S HN 0.736 nan 8.310 nan 0.000 0.483 198 V N 1.548 121.485 119.914 0.039 0.000 4.454 198 V HA 0.035 4.155 4.120 -0.000 0.000 0.159 198 V C 2.155 178.239 176.094 -0.017 0.000 1.262 198 V CA 0.567 62.910 62.300 0.072 0.000 1.223 198 V CB -0.469 31.509 31.823 0.258 0.000 1.452 198 V HN 0.876 nan 8.190 nan 0.000 0.595 199 T N -1.631 112.908 114.554 -0.025 0.000 3.067 199 T HA 0.322 4.672 4.350 -0.000 0.000 0.261 199 T C 1.557 176.222 174.700 -0.059 0.000 1.110 199 T CA 1.796 63.864 62.100 -0.053 0.000 1.113 199 T CB 0.731 69.581 68.868 -0.030 0.000 0.917 199 T HN 1.396 nan 8.240 nan 0.000 0.499 200 G N 1.270 110.028 108.800 -0.070 0.000 2.308 200 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.221 200 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.221 200 G C 1.321 176.166 174.900 -0.091 0.000 1.032 200 G CA 0.725 45.779 45.100 -0.077 0.000 0.623 200 G HN 1.177 nan 8.290 nan 0.000 0.506 201 S N 0.253 115.905 115.700 -0.080 0.000 2.507 201 S HA 0.061 4.531 4.470 -0.000 0.000 0.235 201 S C 1.975 176.499 174.600 -0.127 0.000 0.988 201 S CA 2.152 60.313 58.200 -0.065 0.000 0.944 201 S CB -0.351 62.843 63.200 -0.012 0.000 0.762 201 S HN 0.571 nan 8.310 nan 0.000 0.526 202 T N 2.248 116.627 114.554 -0.291 0.000 2.698 202 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 202 T C 1.884 176.296 174.700 -0.481 0.000 1.044 202 T CA 1.492 63.174 62.100 -0.697 0.000 1.149 202 T CB -0.438 67.889 68.868 -0.902 0.000 0.864 202 T HN 0.577 nan 8.240 nan 0.000 0.419 203 Q N 0.548 120.163 119.800 -0.307 0.000 2.124 203 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 203 Q C 2.411 178.367 176.000 -0.073 0.000 0.977 203 Q CA 1.310 57.010 55.803 -0.171 0.000 0.850 203 Q CB -0.288 28.382 28.738 -0.114 0.000 0.901 203 Q HN 0.517 nan 8.270 nan 0.000 0.429 204 A N 0.531 123.309 122.820 -0.070 0.000 1.865 204 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 204 A C 2.296 179.885 177.584 0.007 0.000 1.191 204 A CA 1.807 53.830 52.037 -0.023 0.000 0.623 204 A CB -1.572 17.412 19.000 -0.028 0.000 0.826 204 A HN 0.598 nan 8.150 nan 0.000 0.444 205 G N -1.078 107.733 108.800 0.017 0.000 2.450 205 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 205 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 205 G C 1.643 176.604 174.900 0.102 0.000 1.130 205 G CA 1.241 46.380 45.100 0.064 0.000 0.760 205 G HN 0.471 nan 8.290 nan 0.000 0.557 206 M N -0.162 119.516 119.600 0.131 0.000 2.132 206 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 206 M C 2.716 179.194 176.300 0.297 0.000 1.065 206 M CA 0.860 56.319 55.300 0.264 0.000 1.122 206 M CB -0.240 32.507 32.600 0.245 0.000 1.365 206 M HN 0.121 nan 8.290 nan 0.000 0.411 207 V N -0.187 119.833 119.914 0.176 0.000 2.255 207 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 207 V C 2.317 178.488 176.094 0.128 0.000 1.051 207 V CA 1.766 64.157 62.300 0.153 0.000 1.018 207 V CB -0.698 31.173 31.823 0.080 0.000 0.641 207 V HN 0.269 nan 8.190 nan 0.000 0.445 208 V N 0.821 120.779 119.914 0.073 0.000 2.233 208 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 208 V C 2.671 178.780 176.094 0.025 0.000 1.050 208 V CA 2.419 64.742 62.300 0.039 0.000 1.010 208 V CB -1.523 30.303 31.823 0.005 0.000 0.637 208 V HN 0.625 nan 8.190 nan 0.000 0.444 209 G N -1.196 107.595 108.800 -0.016 0.000 2.442 209 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 209 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 209 G C 1.350 176.147 174.900 -0.171 0.000 1.141 209 G CA 0.824 45.843 45.100 -0.136 0.000 0.763 209 G HN 0.487 nan 8.290 nan 0.000 0.554 210 F N 1.104 121.101 119.950 0.078 0.000 2.743 210 F HA 0.397 4.924 4.527 -0.000 0.000 0.297 210 F C 2.642 178.471 175.800 0.048 0.000 1.131 210 F CA -0.032 58.010 58.000 0.070 0.000 1.426 210 F CB 0.116 39.169 39.000 0.090 0.000 1.116 210 F HN 0.219 nan 8.300 nan 0.000 0.583 211 A N 0.064 122.994 122.820 0.184 0.000 1.968 211 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 211 A C 2.452 180.089 177.584 0.089 0.000 1.169 211 A CA 1.289 53.397 52.037 0.119 0.000 0.638 211 A CB -1.038 18.012 19.000 0.082 0.000 0.812 211 A HN 0.238 nan 8.150 nan 0.000 0.446 212 A N 0.880 123.740 122.820 0.067 0.000 2.032 212 A HA -0.181 4.138 4.320 -0.000 0.000 0.221 212 A C 1.313 178.930 177.584 0.054 0.000 1.165 212 A CA 2.030 54.091 52.037 0.040 0.000 0.645 212 A CB -0.528 18.474 19.000 0.004 0.000 0.807 212 A HN 0.685 nan 8.150 nan 0.000 0.453 213 D N -4.094 116.362 120.400 0.093 0.000 2.571 213 D HA 0.386 5.026 4.640 -0.000 0.000 0.239 213 D C 0.779 177.135 176.300 0.093 0.000 1.267 213 D CA 0.411 54.465 54.000 0.091 0.000 0.823 213 D CB -0.528 40.335 40.800 0.104 0.000 1.056 213 D HN 0.703 nan 8.370 nan 0.000 0.494 214 G N 1.009 109.863 108.800 0.089 0.000 2.160 214 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 214 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 214 G C 0.749 175.689 174.900 0.068 0.000 1.022 214 G CA 0.072 45.214 45.100 0.069 0.000 0.741 214 G HN 0.443 nan 8.290 nan 0.000 0.508 215 R N -0.639 119.926 120.500 0.109 0.000 2.565 215 R HA 0.513 4.853 4.340 -0.000 0.000 0.347 215 R C 2.419 178.759 176.300 0.068 0.000 1.010 215 R CA 0.502 56.635 56.100 0.055 0.000 1.126 215 R CB 0.241 30.547 30.300 0.009 0.000 1.331 215 R HN 0.397 nan 8.270 nan 0.000 0.552 216 A N 2.285 125.181 122.820 0.127 0.000 1.948 216 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 216 A C 1.659 179.290 177.584 0.079 0.000 1.177 216 A CA 2.100 54.216 52.037 0.132 0.000 0.636 216 A CB -0.301 18.767 19.000 0.113 0.000 0.815 216 A HN 0.407 nan 8.150 nan 0.000 0.449 217 D N -1.433 119.003 120.400 0.060 0.000 2.363 217 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 217 D C 1.271 177.618 176.300 0.078 0.000 1.020 217 D CA 0.322 54.360 54.000 0.063 0.000 0.892 217 D CB -0.294 40.541 40.800 0.058 0.000 0.900 217 D HN 0.270 nan 8.370 nan 0.000 0.531 218 R N 0.232 120.749 120.500 0.028 0.000 2.334 218 R HA 0.192 4.532 4.340 -0.000 0.000 0.216 218 R C 0.173 176.513 176.300 0.067 0.000 0.905 218 R CA -0.149 55.963 56.100 0.020 0.000 1.064 218 R CB 0.028 30.198 30.300 -0.217 0.000 1.046 218 R HN 0.104 nan 8.270 nan 0.000 0.508 219 V N 3.383 123.315 119.914 0.029 0.000 2.356 219 V HA 0.219 4.339 4.120 -0.000 0.000 0.258 219 V C 0.648 176.788 176.094 0.077 0.000 1.065 219 V CA -0.253 62.063 62.300 0.028 0.000 0.935 219 V CB 0.651 32.504 31.823 0.049 0.000 1.061 219 V HN 0.054 nan 8.190 nan 0.000 0.484 220 I N 5.055 125.690 120.570 0.109 0.000 2.281 220 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 220 I C 1.162 177.308 176.117 0.048 0.000 1.085 220 I CA 0.103 61.462 61.300 0.099 0.000 1.257 220 I CB 0.816 38.904 38.000 0.147 0.000 1.430 220 I HN 0.650 nan 8.210 nan 0.000 0.489 221 G N 5.699 114.516 108.800 0.028 0.000 2.390 221 G HA2 0.468 4.428 3.960 -0.000 0.000 0.270 221 G HA3 0.468 4.428 3.960 -0.000 0.000 0.270 221 G C -0.473 174.444 174.900 0.028 0.000 1.211 221 G CA -0.218 44.884 45.100 0.004 0.000 0.842 221 G HN 0.345 nan 8.290 nan 0.000 0.519 222 V N 2.625 122.556 119.914 0.028 0.000 2.448 222 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 222 V C -0.220 175.920 176.094 0.076 0.000 1.025 222 V CA -0.803 61.542 62.300 0.076 0.000 0.859 222 V CB 1.667 33.526 31.823 0.059 0.000 0.988 222 V HN 0.888 nan 8.190 nan 0.000 0.431 223 D N 3.849 124.302 120.400 0.088 0.000 2.350 223 D HA 0.533 5.173 4.640 -0.000 0.000 0.249 223 D C 0.496 176.857 176.300 0.102 0.000 1.119 223 D CA 0.303 54.348 54.000 0.075 0.000 0.886 223 D CB 1.778 42.605 40.800 0.046 0.000 1.195 223 D HN 0.666 nan 8.370 nan 0.000 0.437 224 A N 2.348 125.241 122.820 0.122 0.000 2.603 224 A HA 0.158 4.478 4.320 -0.000 0.000 0.277 224 A C 1.387 179.086 177.584 0.192 0.000 1.158 224 A CA 0.325 52.445 52.037 0.138 0.000 0.962 224 A CB -0.166 18.936 19.000 0.171 0.000 1.189 224 A HN 0.486 nan 8.150 nan 0.000 0.552 225 S N -1.161 114.628 115.700 0.149 0.000 2.456 225 S HA 0.405 4.875 4.470 -0.000 0.000 0.224 225 S C 1.381 176.031 174.600 0.084 0.000 1.035 225 S CA 1.224 59.494 58.200 0.117 0.000 0.940 225 S CB 0.030 63.225 63.200 -0.008 0.000 0.799 225 S HN 2.020 nan 8.310 nan 0.000 0.508 226 A N 0.572 123.424 122.820 0.054 0.000 2.952 226 A HA -0.161 4.159 4.320 -0.000 0.000 0.252 226 A C 0.441 178.023 177.584 -0.004 0.000 1.323 226 A CA 1.221 53.275 52.037 0.027 0.000 0.957 226 A CB -2.340 16.687 19.000 0.045 0.000 1.130 226 A HN 0.561 nan 8.150 nan 0.000 0.799 227 K N -0.936 119.452 120.400 -0.020 0.000 3.253 227 K HA 0.244 4.564 4.320 -0.000 0.000 0.174 227 K C -1.960 174.617 176.600 -0.039 0.000 1.071 227 K CA -0.958 55.303 56.287 -0.042 0.000 0.836 227 K CB 1.536 33.992 32.500 -0.074 0.000 0.922 227 K HN 0.307 nan 8.250 nan 0.000 0.565 228 P HA -0.296 nan 4.420 nan 0.000 0.217 228 P C 1.232 178.514 177.300 -0.029 0.000 1.151 228 P CA 1.548 64.634 63.100 -0.024 0.000 0.849 228 P CB 0.390 32.077 31.700 -0.022 0.000 0.787 229 A N 0.345 123.145 122.820 -0.033 0.000 1.858 229 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 229 A C 2.458 180.019 177.584 -0.039 0.000 1.190 229 A CA 1.976 53.993 52.037 -0.033 0.000 0.617 229 A CB -1.485 17.495 19.000 -0.033 0.000 0.827 229 A HN 0.220 nan 8.150 nan 0.000 0.443 230 Q N -0.973 118.797 119.800 -0.050 0.000 2.002 230 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 230 Q C 2.271 178.237 176.000 -0.058 0.000 0.988 230 Q CA 2.039 57.806 55.803 -0.060 0.000 0.843 230 Q CB -0.682 28.006 28.738 -0.083 0.000 0.908 230 Q HN 0.655 nan 8.270 nan 0.000 0.420 231 T N 0.971 115.490 114.554 -0.058 0.000 2.699 231 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 231 T C 1.738 176.415 174.700 -0.038 0.000 1.036 231 T CA 1.617 63.686 62.100 -0.051 0.000 1.147 231 T CB -0.256 68.588 68.868 -0.038 0.000 0.862 231 T HN 0.284 nan 8.240 nan 0.000 0.446 232 R N 0.814 121.296 120.500 -0.030 0.000 2.081 232 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 232 R C 2.516 178.802 176.300 -0.023 0.000 1.131 232 R CA 1.549 57.635 56.100 -0.023 0.000 0.960 232 R CB -0.187 30.102 30.300 -0.018 0.000 0.856 232 R HN 0.334 nan 8.270 nan 0.000 0.436 233 E N 0.618 120.802 120.200 -0.028 0.000 2.106 233 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 233 E C 1.773 178.356 176.600 -0.028 0.000 0.984 233 E CA 1.456 57.841 56.400 -0.026 0.000 0.806 233 E CB 0.006 29.689 29.700 -0.029 0.000 0.750 233 E HN 0.479 nan 8.360 nan 0.000 0.458 234 Q N 0.173 119.952 119.800 -0.036 0.000 2.079 234 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 234 Q C 2.405 178.386 176.000 -0.032 0.000 0.974 234 Q CA 1.418 57.199 55.803 -0.038 0.000 0.840 234 Q CB -0.047 28.660 28.738 -0.051 0.000 0.898 234 Q HN 0.329 nan 8.270 nan 0.000 0.430 235 I N -0.095 120.455 120.570 -0.033 0.000 2.179 235 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 235 I C 2.182 178.288 176.117 -0.018 0.000 1.088 235 I CA 1.514 62.796 61.300 -0.030 0.000 1.357 235 I CB -0.479 37.503 38.000 -0.029 0.000 1.051 235 I HN 0.254 nan 8.210 nan 0.000 0.409 236 T N 0.360 114.906 114.554 -0.014 0.000 2.652 236 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 236 T C 1.982 176.678 174.700 -0.007 0.000 1.039 236 T CA 1.804 63.901 62.100 -0.007 0.000 1.153 236 T CB -0.370 68.495 68.868 -0.006 0.000 0.863 236 T HN 0.337 nan 8.240 nan 0.000 0.428 237 R N 0.756 121.250 120.500 -0.011 0.000 2.091 237 R HA -0.023 4.316 4.340 -0.000 0.000 0.238 237 R C 2.351 178.645 176.300 -0.009 0.000 1.136 237 R CA 1.498 57.592 56.100 -0.010 0.000 0.959 237 R CB -0.469 29.823 30.300 -0.014 0.000 0.856 237 R HN 0.395 nan 8.270 nan 0.000 0.437 238 I N 0.836 121.399 120.570 -0.012 0.000 2.394 238 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 238 I C 2.526 178.637 176.117 -0.011 0.000 1.136 238 I CA 0.973 62.266 61.300 -0.011 0.000 1.425 238 I CB -0.302 37.689 38.000 -0.014 0.000 1.079 238 I HN 0.334 nan 8.210 nan 0.000 0.425 239 A N 0.912 123.728 122.820 -0.008 0.000 1.898 239 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 239 A C 2.401 179.986 177.584 0.001 0.000 1.181 239 A CA 1.329 53.365 52.037 -0.001 0.000 0.620 239 A CB -0.463 18.541 19.000 0.007 0.000 0.819 239 A HN 0.276 nan 8.150 nan 0.000 0.442 240 R N -0.433 120.068 120.500 0.001 0.000 2.081 240 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 240 R C 2.512 178.813 176.300 0.003 0.000 1.131 240 R CA 1.798 57.901 56.100 0.004 0.000 0.960 240 R CB -0.289 30.013 30.300 0.004 0.000 0.856 240 R HN 0.728 nan 8.270 nan 0.000 0.436 241 Q N -0.750 119.049 119.800 -0.002 0.000 2.079 241 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 241 Q C 1.889 177.883 176.000 -0.009 0.000 0.974 241 Q CA 1.662 57.464 55.803 -0.002 0.000 0.840 241 Q CB -0.058 28.677 28.738 -0.005 0.000 0.898 241 Q HN 0.252 nan 8.270 nan 0.000 0.430 242 T N 1.181 115.722 114.554 -0.022 0.000 2.867 242 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 242 T C 1.982 176.662 174.700 -0.032 0.000 1.057 242 T CA 1.028 63.099 62.100 -0.048 0.000 1.136 242 T CB -0.199 68.633 68.868 -0.059 0.000 0.874 242 T HN 0.392 nan 8.240 nan 0.000 0.466 243 A N 1.596 124.410 122.820 -0.009 0.000 1.902 243 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 243 A C 2.224 179.820 177.584 0.020 0.000 1.181 243 A CA 1.896 53.937 52.037 0.006 0.000 0.623 243 A CB -0.580 18.427 19.000 0.013 0.000 0.818 243 A HN 0.633 nan 8.150 nan 0.000 0.443 244 E N -0.308 119.906 120.200 0.022 0.000 2.051 244 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 244 E C 1.932 178.570 176.600 0.062 0.000 0.991 244 E CA 1.237 57.659 56.400 0.037 0.000 0.799 244 E CB -0.141 29.578 29.700 0.031 0.000 0.748 244 E HN 0.341 nan 8.360 nan 0.000 0.449 245 K N 0.393 120.826 120.400 0.056 0.000 2.074 245 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 245 K C 2.162 178.888 176.600 0.210 0.000 1.048 245 K CA 1.685 58.039 56.287 0.112 0.000 0.926 245 K CB -0.318 32.165 32.500 -0.028 0.000 0.713 245 K HN 0.344 nan 8.250 nan 0.000 0.444 246 V N -2.948 117.030 119.914 0.107 0.000 3.649 246 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 246 V C 0.829 176.991 176.094 0.113 0.000 1.281 246 V CA 0.510 62.903 62.300 0.155 0.000 1.143 246 V CB -0.362 31.491 31.823 0.050 0.000 0.892 246 V HN 0.357 nan 8.190 nan 0.000 0.441 247 G N 0.991 109.844 108.800 0.088 0.000 2.272 247 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 247 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 247 G C -0.291 174.635 174.900 0.043 0.000 1.067 247 G CA 0.341 45.477 45.100 0.061 0.000 0.902 247 G HN 0.889 nan 8.290 nan 0.000 0.500 248 L N 0.069 121.314 121.223 0.036 0.000 2.499 248 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 248 L C 1.014 177.900 176.870 0.027 0.000 1.195 248 L CA 0.431 55.287 54.840 0.028 0.000 0.882 248 L CB 0.235 42.308 42.059 0.024 0.000 1.133 248 L HN 0.343 nan 8.230 nan 0.000 0.483 249 E N 6.433 126.648 120.200 0.025 0.000 2.515 249 E HA 0.179 4.529 4.350 -0.000 0.000 0.315 249 E C -0.133 176.481 176.600 0.023 0.000 1.523 249 E CA 0.026 56.439 56.400 0.023 0.000 1.704 249 E CB 0.022 29.734 29.700 0.020 0.000 1.395 249 E HN 0.459 nan 8.360 nan 0.000 0.490 250 R N 0.149 120.663 120.500 0.023 0.000 2.993 250 R HA 0.102 4.442 4.340 -0.000 0.000 0.288 250 R C -1.800 174.514 176.300 0.022 0.000 0.982 250 R CA -0.697 55.416 56.100 0.023 0.000 0.832 250 R CB 1.074 31.390 30.300 0.026 0.000 1.340 250 R HN 0.054 nan 8.270 nan 0.000 0.516 251 D N 1.633 122.046 120.400 0.022 0.000 2.168 251 D HA 0.331 4.971 4.640 -0.000 0.000 0.246 251 D C -0.227 176.086 176.300 0.022 0.000 1.050 251 D CA -0.331 53.681 54.000 0.020 0.000 0.857 251 D CB 1.408 42.218 40.800 0.017 0.000 1.169 251 D HN 0.231 nan 8.370 nan 0.000 0.453 252 I N 3.521 124.104 120.570 0.021 0.000 2.363 252 I HA 0.101 4.270 4.170 -0.000 0.000 0.292 252 I C 0.598 176.727 176.117 0.020 0.000 1.075 252 I CA -0.227 61.087 61.300 0.023 0.000 1.333 252 I CB 0.188 38.200 38.000 0.021 0.000 1.415 252 I HN 0.183 nan 8.210 nan 0.000 0.502 253 M N 5.919 125.532 119.600 0.022 0.000 2.359 253 M HA 0.356 4.836 4.480 -0.000 0.000 0.322 253 M C 1.484 177.794 176.300 0.017 0.000 1.166 253 M CA -0.397 54.914 55.300 0.018 0.000 1.067 253 M CB 0.521 33.133 32.600 0.019 0.000 1.523 253 M HN 0.430 nan 8.290 nan 0.000 0.467 254 R N 0.795 121.303 120.500 0.013 0.000 2.200 254 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 254 R C 1.744 178.053 176.300 0.015 0.000 1.127 254 R CA 1.517 57.624 56.100 0.011 0.000 0.989 254 R CB -0.328 29.976 30.300 0.006 0.000 0.869 254 R HN 0.814 nan 8.270 nan 0.000 0.459 255 A N 0.954 123.785 122.820 0.019 0.000 2.066 255 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 255 A C 1.233 178.835 177.584 0.031 0.000 1.157 255 A CA 1.171 53.222 52.037 0.023 0.000 0.670 255 A CB -0.002 19.012 19.000 0.024 0.000 0.804 255 A HN 0.142 nan 8.150 nan 0.000 0.453 256 D N -0.580 119.840 120.400 0.032 0.000 2.363 256 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 256 D C -0.082 176.243 176.300 0.042 0.000 0.994 256 D CA 0.594 54.619 54.000 0.042 0.000 0.890 256 D CB 0.288 41.114 40.800 0.044 0.000 0.906 256 D HN 0.163 nan 8.370 nan 0.000 0.530 257 V N 2.162 122.094 119.914 0.030 0.000 2.275 257 V HA 0.164 4.284 4.120 -0.000 0.000 0.272 257 V C 0.057 176.165 176.094 0.023 0.000 1.028 257 V CA -0.622 61.693 62.300 0.024 0.000 0.810 257 V CB 1.808 33.639 31.823 0.013 0.000 1.043 257 V HN -0.242 nan 8.190 nan 0.000 0.453 258 V N 6.517 126.449 119.914 0.030 0.000 2.383 258 V HA 0.500 4.620 4.120 -0.000 0.000 0.275 258 V C -0.296 175.812 176.094 0.024 0.000 1.036 258 V CA -0.497 61.821 62.300 0.030 0.000 0.889 258 V CB 1.539 33.391 31.823 0.048 0.000 0.985 258 V HN 0.618 nan 8.190 nan 0.000 0.459 259 L N 4.602 125.835 121.223 0.017 0.000 2.471 259 L HA 0.542 4.882 4.340 -0.000 0.000 0.263 259 L C -0.511 176.373 176.870 0.023 0.000 0.985 259 L CA -0.035 54.816 54.840 0.018 0.000 0.868 259 L CB 1.459 43.522 42.059 0.006 0.000 1.203 259 L HN 0.636 nan 8.230 nan 0.000 0.429 260 D N 2.819 123.248 120.400 0.048 0.000 2.389 260 D HA 0.113 4.753 4.640 -0.000 0.000 0.247 260 D C 0.257 176.589 176.300 0.053 0.000 1.128 260 D CA 0.234 54.273 54.000 0.064 0.000 0.884 260 D CB 1.255 42.151 40.800 0.160 0.000 1.194 260 D HN 0.715 nan 8.370 nan 0.000 0.441 261 E N 2.248 122.436 120.200 -0.020 0.000 2.498 261 E HA 0.074 4.424 4.350 -0.000 0.000 0.203 261 E C 1.317 177.823 176.600 -0.156 0.000 1.013 261 E CA -0.155 56.213 56.400 -0.053 0.000 0.927 261 E CB 0.631 30.297 29.700 -0.057 0.000 1.012 261 E HN 0.335 nan 8.360 nan 0.000 0.482 262 R N 0.152 120.450 120.500 -0.337 0.000 2.235 262 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 262 R C 0.523 176.271 176.300 -0.919 0.000 1.059 262 R CA 0.850 56.522 56.100 -0.712 0.000 0.997 262 R CB 0.022 29.680 30.300 -1.070 0.000 0.884 262 R HN 0.107 nan 8.270 nan 0.000 0.462 263 F N -1.196 118.685 119.950 -0.115 0.000 2.735 263 F HA 0.393 4.920 4.527 -0.000 0.000 0.304 263 F C 1.361 177.144 175.800 -0.029 0.000 1.119 263 F CA -0.448 57.476 58.000 -0.128 0.000 1.280 263 F CB 0.598 39.453 39.000 -0.242 0.000 0.994 263 F HN -0.081 nan 8.300 nan 0.000 0.520 264 A N 0.141 123.000 122.820 0.066 0.000 2.115 264 A HA 0.421 4.741 4.320 -0.000 0.000 0.211 264 A C 1.732 179.339 177.584 0.040 0.000 1.169 264 A CA 0.456 52.532 52.037 0.065 0.000 0.787 264 A CB -0.746 18.284 19.000 0.049 0.000 0.858 264 A HN 0.312 nan 8.150 nan 0.000 0.474 265 G N 0.226 109.038 108.800 0.020 0.000 2.690 265 G HA2 0.321 4.281 3.960 -0.000 0.000 0.239 265 G HA3 0.321 4.281 3.960 -0.000 0.000 0.239 265 G C -1.006 173.905 174.900 0.018 0.000 1.233 265 G CA -0.148 44.960 45.100 0.013 0.000 0.847 265 G HN 0.186 nan 8.290 nan 0.000 0.588 266 P HA 0.085 nan 4.420 nan 0.000 0.230 266 P C 0.255 177.563 177.300 0.014 0.000 1.168 266 P CA 0.880 63.984 63.100 0.007 0.000 0.793 266 P CB 0.786 32.490 31.700 0.008 0.000 0.851 267 E N -2.453 117.757 120.200 0.016 0.000 2.447 267 E HA 0.233 4.583 4.350 -0.000 0.000 0.279 267 E C -1.404 175.225 176.600 0.049 0.000 1.053 267 E CA -0.981 55.446 56.400 0.044 0.000 0.840 267 E CB 0.941 30.672 29.700 0.053 0.000 1.409 267 E HN -0.142 nan 8.360 nan 0.000 0.461 268 Y N 0.487 120.775 120.300 -0.020 0.000 2.511 268 Y HA 0.323 4.873 4.550 -0.000 0.000 0.332 268 Y C 1.125 177.016 175.900 -0.015 0.000 1.177 268 Y CA 1.662 59.743 58.100 -0.031 0.000 1.422 268 Y CB 0.662 39.110 38.460 -0.020 0.000 1.271 268 Y HN 0.689 nan 8.280 nan 0.000 0.550 269 G N 4.548 112.807 108.800 -0.903 0.000 2.179 269 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 269 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 269 G C -0.507 174.209 174.900 -0.306 0.000 0.977 269 G CA 0.289 44.988 45.100 -0.667 0.000 0.641 269 G HN 0.701 nan 8.290 nan 0.000 0.533 270 L N 1.896 122.982 121.223 -0.227 0.000 2.362 270 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 270 L C -2.126 174.661 176.870 -0.140 0.000 0.998 270 L CA -2.298 52.458 54.840 -0.141 0.000 0.820 270 L CB 2.703 44.738 42.059 -0.040 0.000 1.270 270 L HN -0.056 nan 8.230 nan 0.000 0.415 271 P HA 0.235 nan 4.420 nan 0.000 0.285 271 P C -1.612 175.658 177.300 -0.050 0.000 1.269 271 P CA -0.614 62.420 63.100 -0.110 0.000 0.844 271 P CB 1.558 33.163 31.700 -0.158 0.000 1.094 272 N N 0.604 119.295 118.700 -0.016 0.000 2.518 272 N HA 0.143 4.883 4.740 -0.000 0.000 0.284 272 N C 0.596 176.085 175.510 -0.035 0.000 1.230 272 N CA -0.549 52.499 53.050 -0.003 0.000 0.941 272 N CB 0.975 39.488 38.487 0.043 0.000 1.219 272 N HN 0.210 nan 8.380 nan 0.000 0.560 273 E N 0.312 120.491 120.200 -0.035 0.000 2.160 273 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 273 E C 1.746 178.279 176.600 -0.112 0.000 0.991 273 E CA 1.479 57.843 56.400 -0.061 0.000 0.810 273 E CB -0.843 28.835 29.700 -0.037 0.000 0.742 273 E HN 0.871 nan 8.360 nan 0.000 0.466 274 G N 0.436 109.147 108.800 -0.149 0.000 2.421 274 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 274 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 274 G C 1.661 176.183 174.900 -0.629 0.000 1.143 274 G CA 1.242 46.059 45.100 -0.472 0.000 0.784 274 G HN 0.245 nan 8.290 nan 0.000 0.541 275 T N 1.907 116.297 114.554 -0.274 0.000 2.643 275 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 275 T C 2.426 177.074 174.700 -0.086 0.000 1.045 275 T CA 1.159 63.197 62.100 -0.104 0.000 1.155 275 T CB -0.345 68.518 68.868 -0.009 0.000 0.863 275 T HN 0.168 nan 8.240 nan 0.000 0.420 276 L N 0.832 122.015 121.223 -0.067 0.000 2.042 276 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 276 L C 2.867 179.731 176.870 -0.009 0.000 1.076 276 L CA 1.667 56.507 54.840 0.000 0.000 0.749 276 L CB -0.684 41.323 42.059 -0.086 0.000 0.893 276 L HN 0.370 nan 8.230 nan 0.000 0.432 277 E N 0.587 120.737 120.200 -0.084 0.000 2.077 277 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 277 E C 2.226 178.776 176.600 -0.085 0.000 0.989 277 E CA 1.217 57.570 56.400 -0.078 0.000 0.800 277 E CB 0.037 29.677 29.700 -0.100 0.000 0.746 277 E HN 0.461 nan 8.360 nan 0.000 0.452 278 A N 1.062 123.802 122.820 -0.132 0.000 1.902 278 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 278 A C 2.154 179.694 177.584 -0.074 0.000 1.181 278 A CA 1.203 53.179 52.037 -0.101 0.000 0.623 278 A CB -0.571 18.374 19.000 -0.092 0.000 0.818 278 A HN 0.319 nan 8.150 nan 0.000 0.443 279 I N -0.887 119.658 120.570 -0.041 0.000 2.226 279 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 279 I C 2.812 178.906 176.117 -0.039 0.000 1.100 279 I CA 1.474 62.755 61.300 -0.032 0.000 1.374 279 I CB -0.259 37.757 38.000 0.027 0.000 1.057 279 I HN 0.288 nan 8.210 nan 0.000 0.413 280 R N 0.282 120.778 120.500 -0.007 0.000 2.062 280 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 280 R C 2.373 178.634 176.300 -0.066 0.000 1.136 280 R CA 1.256 57.345 56.100 -0.018 0.000 0.948 280 R CB -0.511 29.796 30.300 0.011 0.000 0.845 280 R HN 0.316 nan 8.270 nan 0.000 0.430 281 L N 0.271 121.441 121.223 -0.089 0.000 2.012 281 L HA -0.299 4.041 4.340 -0.000 0.000 0.210 281 L C 2.632 179.411 176.870 -0.151 0.000 1.073 281 L CA 1.530 56.282 54.840 -0.147 0.000 0.748 281 L CB -0.356 41.611 42.059 -0.152 0.000 0.891 281 L HN 0.449 nan 8.230 nan 0.000 0.431 282 C N -0.364 118.860 119.300 -0.127 0.000 2.432 282 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 282 C C 3.040 177.970 174.990 -0.100 0.000 1.249 282 C CA 0.926 59.867 59.018 -0.128 0.000 1.725 282 C CB -0.913 26.735 27.740 -0.153 0.000 2.028 282 C HN 0.646 nan 8.230 nan 0.000 0.477 283 A N 0.013 122.782 122.820 -0.085 0.000 1.969 283 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 283 A C 2.256 179.800 177.584 -0.066 0.000 1.169 283 A CA 1.418 53.414 52.037 -0.068 0.000 0.635 283 A CB -0.551 18.406 19.000 -0.072 0.000 0.810 283 A HN 0.750 nan 8.150 nan 0.000 0.445 284 R N -0.821 119.632 120.500 -0.078 0.000 2.275 284 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 284 R C 1.830 178.080 176.300 -0.083 0.000 0.989 284 R CA 1.376 57.431 56.100 -0.075 0.000 1.016 284 R CB -0.053 30.201 30.300 -0.077 0.000 0.918 284 R HN 0.726 nan 8.270 nan 0.000 0.473 285 T N -2.930 111.564 114.554 -0.101 0.000 2.990 285 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 285 T C 1.274 175.937 174.700 -0.061 0.000 1.039 285 T CA 0.074 62.118 62.100 -0.092 0.000 1.036 285 T CB 0.472 69.260 68.868 -0.133 0.000 0.994 285 T HN -0.035 nan 8.240 nan 0.000 0.489 286 E N 0.531 120.696 120.200 -0.057 0.000 2.606 286 E HA 0.289 4.639 4.350 -0.000 0.000 0.224 286 E C 1.377 177.963 176.600 -0.024 0.000 0.930 286 E CA 0.509 56.886 56.400 -0.038 0.000 1.125 286 E CB 0.920 30.596 29.700 -0.041 0.000 1.123 286 E HN 0.572 nan 8.360 nan 0.000 0.522 287 G N 2.464 111.246 108.800 -0.030 0.000 2.148 287 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 287 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 287 G C 0.240 175.133 174.900 -0.012 0.000 0.981 287 G CA 0.803 45.890 45.100 -0.021 0.000 0.670 287 G HN 0.267 nan 8.290 nan 0.000 0.528 288 M N 1.189 120.784 119.600 -0.008 0.000 2.066 288 M HA 0.649 5.129 4.480 -0.000 0.000 0.340 288 M C 0.124 176.441 176.300 0.028 0.000 1.053 288 M CA -0.763 54.553 55.300 0.026 0.000 0.983 288 M CB 0.509 33.141 32.600 0.054 0.000 1.520 288 M HN 0.105 nan 8.290 nan 0.000 0.428 289 L N 4.498 125.746 121.223 0.042 0.000 2.371 289 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 289 L C 0.460 177.404 176.870 0.123 0.000 1.124 289 L CA -0.243 54.610 54.840 0.021 0.000 0.816 289 L CB 1.257 43.296 42.059 -0.033 0.000 1.129 289 L HN 0.728 nan 8.230 nan 0.000 0.448 290 T N -2.343 112.218 114.554 0.013 0.000 2.887 290 T HA 0.484 4.833 4.350 -0.000 0.000 0.292 290 T C -1.016 173.663 174.700 -0.036 0.000 1.087 290 T CA -1.068 61.030 62.100 -0.002 0.000 1.009 290 T CB 2.194 71.013 68.868 -0.082 0.000 1.203 290 T HN 0.614 nan 8.240 nan 0.000 0.518 291 D N -0.105 120.289 120.400 -0.011 0.000 2.326 291 D HA 0.363 5.003 4.640 -0.000 0.000 0.248 291 D C -2.252 173.994 176.300 -0.090 0.000 1.001 291 D CA -2.134 51.837 54.000 -0.048 0.000 0.961 291 D CB 1.657 42.464 40.800 0.012 0.000 1.183 291 D HN 0.187 nan 8.370 nan 0.000 0.502 292 P HA -0.041 nan 4.420 nan 0.000 0.226 292 P C 1.311 178.384 177.300 -0.379 0.000 1.153 292 P CA 0.470 63.391 63.100 -0.299 0.000 0.777 292 P CB 0.387 31.719 31.700 -0.614 0.000 0.794 293 V N -2.604 117.073 119.914 -0.396 0.000 2.436 293 V HA -0.082 4.038 4.120 -0.000 0.000 0.240 293 V C 1.714 177.487 176.094 -0.534 0.000 1.040 293 V CA 1.608 63.569 62.300 -0.564 0.000 1.052 293 V CB -0.881 30.476 31.823 -0.777 0.000 0.707 293 V HN -0.011 nan 8.190 nan 0.000 0.469 294 Y N -0.048 120.227 120.300 -0.041 0.000 2.488 294 Y HA 0.214 4.764 4.550 -0.000 0.000 0.262 294 Y C 2.577 178.473 175.900 -0.007 0.000 1.108 294 Y CA 0.139 58.238 58.100 -0.002 0.000 1.299 294 Y CB -0.600 37.870 38.460 0.017 0.000 1.231 294 Y HN -0.027 nan 8.280 nan 0.000 0.507 295 E N 0.540 120.847 120.200 0.177 0.000 2.160 295 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 295 E C 2.338 178.977 176.600 0.065 0.000 0.991 295 E CA 1.186 57.632 56.400 0.077 0.000 0.810 295 E CB -0.887 28.764 29.700 -0.082 0.000 0.742 295 E HN 0.609 nan 8.360 nan 0.000 0.466 296 G N 1.503 110.319 108.800 0.026 0.000 2.432 296 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 296 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 296 G C 1.613 176.550 174.900 0.061 0.000 1.135 296 G CA 0.655 45.761 45.100 0.011 0.000 0.767 296 G HN 0.243 nan 8.290 nan 0.000 0.550 297 K N 0.782 121.229 120.400 0.078 0.000 2.076 297 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 297 K C 2.988 179.633 176.600 0.075 0.000 1.051 297 K CA 1.278 57.640 56.287 0.125 0.000 0.949 297 K CB -0.069 32.494 32.500 0.106 0.000 0.726 297 K HN 0.434 nan 8.250 nan 0.000 0.443 298 S N 1.107 116.858 115.700 0.085 0.000 2.387 298 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 298 S C 2.027 176.698 174.600 0.119 0.000 1.026 298 S CA 0.926 59.170 58.200 0.074 0.000 0.972 298 S CB -0.197 63.051 63.200 0.080 0.000 0.814 298 S HN 0.121 nan 8.310 nan 0.000 0.477 299 M N 2.359 122.051 119.600 0.152 0.000 2.086 299 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 299 M C 1.995 178.264 176.300 -0.053 0.000 1.067 299 M CA 1.937 57.217 55.300 -0.033 0.000 1.116 299 M CB -1.230 31.279 32.600 -0.152 0.000 1.348 299 M HN 0.614 nan 8.290 nan 0.000 0.407 300 H N -1.186 117.788 119.070 -0.159 0.000 2.319 300 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 300 H C 1.843 176.860 175.328 -0.519 0.000 1.092 300 H CA 1.302 57.231 56.048 -0.198 0.000 1.302 300 H CB -0.339 29.383 29.762 -0.067 0.000 1.373 300 H HN 0.503 nan 8.280 nan 0.000 0.497 301 G N 0.970 109.196 108.800 -0.958 0.000 2.459 301 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 301 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 301 G C 1.848 176.326 174.900 -0.703 0.000 1.183 301 G CA 0.910 44.923 45.100 -1.812 0.000 0.776 301 G HN 0.485 nan 8.290 nan 0.000 0.552 302 M N 0.037 119.484 119.600 -0.254 0.000 2.080 302 M HA -0.038 4.442 4.480 -0.000 0.000 0.260 302 M C 2.535 178.848 176.300 0.022 0.000 1.068 302 M CA 1.536 56.845 55.300 0.014 0.000 1.109 302 M CB -0.265 32.403 32.600 0.114 0.000 1.342 302 M HN 0.268 nan 8.290 nan 0.000 0.405 303 I N 0.117 120.665 120.570 -0.037 0.000 2.127 303 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 303 I C 2.359 178.502 176.117 0.044 0.000 1.075 303 I CA 1.797 63.106 61.300 0.015 0.000 1.334 303 I CB -0.572 37.440 38.000 0.019 0.000 1.040 303 I HN 0.385 nan 8.210 nan 0.000 0.405 304 E N 0.803 121.014 120.200 0.018 0.000 2.110 304 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 304 E C 2.206 178.838 176.600 0.053 0.000 0.988 304 E CA 1.475 57.927 56.400 0.087 0.000 0.804 304 E CB -0.089 29.724 29.700 0.189 0.000 0.745 304 E HN 0.337 nan 8.360 nan 0.000 0.458 305 M N -0.907 118.684 119.600 -0.014 0.000 2.067 305 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 305 M C 2.160 178.454 176.300 -0.010 0.000 1.069 305 M CA 1.256 56.500 55.300 -0.093 0.000 1.117 305 M CB -0.194 32.244 32.600 -0.271 0.000 1.334 305 M HN 0.046 nan 8.290 nan 0.000 0.407 306 V N 0.054 120.069 119.914 0.168 0.000 2.287 306 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 306 V C 2.338 178.483 176.094 0.085 0.000 1.053 306 V CA 1.986 64.405 62.300 0.199 0.000 1.027 306 V CB -0.840 31.078 31.823 0.159 0.000 0.646 306 V HN 0.460 nan 8.190 nan 0.000 0.447 307 R N 0.186 120.726 120.500 0.066 0.000 2.152 307 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 307 R C 1.902 178.220 176.300 0.030 0.000 1.117 307 R CA 1.580 57.708 56.100 0.046 0.000 0.981 307 R CB -0.149 30.187 30.300 0.060 0.000 0.870 307 R HN 0.524 nan 8.270 nan 0.000 0.451 308 N N -0.821 117.890 118.700 0.020 0.000 2.463 308 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 308 N C 0.850 176.350 175.510 -0.018 0.000 1.078 308 N CA 1.128 54.176 53.050 -0.002 0.000 0.902 308 N CB 0.793 39.272 38.487 -0.013 0.000 0.970 308 N HN 0.441 nan 8.380 nan 0.000 0.451 309 G N 0.792 109.586 108.800 -0.011 0.000 2.157 309 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 309 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 309 G C 0.717 175.588 174.900 -0.048 0.000 0.979 309 G CA 0.361 45.456 45.100 -0.008 0.000 0.650 309 G HN 0.419 nan 8.290 nan 0.000 0.529 310 E N -1.060 119.060 120.200 -0.133 0.000 2.333 310 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 310 E C 0.158 176.528 176.600 -0.383 0.000 1.007 310 E CA 0.372 56.607 56.400 -0.274 0.000 0.845 310 E CB 0.034 29.504 29.700 -0.383 0.000 0.766 310 E HN 0.517 nan 8.360 nan 0.000 0.507 311 F N 0.721 120.601 119.950 -0.117 0.000 2.420 311 F HA 0.295 4.822 4.527 -0.000 0.000 0.342 311 F C -2.005 173.760 175.800 -0.058 0.000 1.113 311 F CA -3.291 54.613 58.000 -0.160 0.000 1.059 311 F CB 0.854 39.758 39.000 -0.160 0.000 1.128 311 F HN -0.265 nan 8.300 nan 0.000 0.475 312 P HA -0.022 nan 4.420 nan 0.000 0.266 312 P C -0.392 176.985 177.300 0.128 0.000 1.195 312 P CA -0.151 63.043 63.100 0.157 0.000 0.768 312 P CB 0.460 32.276 31.700 0.195 0.000 0.838 313 E N 1.652 121.898 120.200 0.076 0.000 2.452 313 E HA 0.163 4.513 4.350 -0.000 0.000 0.261 313 E C 1.137 177.763 176.600 0.044 0.000 0.987 313 E CA 0.979 57.401 56.400 0.037 0.000 0.926 313 E CB -0.334 29.381 29.700 0.025 0.000 0.934 313 E HN 0.746 nan 8.360 nan 0.000 0.452 314 G N 2.936 111.738 108.800 0.003 0.000 2.195 314 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 314 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 314 G C 0.274 175.244 174.900 0.117 0.000 0.984 314 G CA 0.186 45.327 45.100 0.069 0.000 0.633 314 G HN 0.569 nan 8.290 nan 0.000 0.525 315 S N 0.837 116.594 115.700 0.095 0.000 2.562 315 S HA 0.478 4.947 4.470 -0.000 0.000 0.281 315 S C 0.673 175.355 174.600 0.137 0.000 1.333 315 S CA -0.008 58.282 58.200 0.150 0.000 1.052 315 S CB 0.613 63.945 63.200 0.221 0.000 0.884 315 S HN 0.458 nan 8.310 nan 0.000 0.506 316 R N 1.965 122.572 120.500 0.177 0.000 2.246 316 R HA 0.442 4.782 4.340 -0.000 0.000 0.332 316 R C -1.312 175.154 176.300 0.277 0.000 0.974 316 R CA -0.470 55.784 56.100 0.256 0.000 0.837 316 R CB 1.145 31.498 30.300 0.089 0.000 1.145 316 R HN 0.307 nan 8.270 nan 0.000 0.467 317 V N 4.804 124.853 119.914 0.225 0.000 2.435 317 V HA 0.262 4.382 4.120 -0.000 0.000 0.290 317 V C -0.480 175.748 176.094 0.223 0.000 1.030 317 V CA -0.894 61.471 62.300 0.108 0.000 0.881 317 V CB 1.754 33.401 31.823 -0.293 0.000 0.983 317 V HN 0.475 nan 8.190 nan 0.000 0.445 318 L N 6.181 127.457 121.223 0.088 0.000 2.262 318 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 318 L C -0.758 176.162 176.870 0.083 0.000 1.035 318 L CA -0.343 54.459 54.840 -0.064 0.000 0.820 318 L CB 0.597 42.317 42.059 -0.564 0.000 1.204 318 L HN 0.646 nan 8.230 nan 0.000 0.424 319 Y N 4.809 125.140 120.300 0.051 0.000 2.359 319 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 319 Y C 0.116 176.077 175.900 0.101 0.000 1.058 319 Y CA -0.418 57.719 58.100 0.062 0.000 1.244 319 Y CB 0.949 39.442 38.460 0.055 0.000 1.187 319 Y HN 0.754 nan 8.280 nan 0.000 0.510 320 A N 6.458 129.008 122.820 -0.450 0.000 2.260 320 A HA 0.210 4.530 4.320 -0.000 0.000 0.312 320 A C -1.147 176.155 177.584 -0.469 0.000 1.321 320 A CA -0.551 51.350 52.037 -0.227 0.000 0.928 320 A CB -0.528 18.374 19.000 -0.164 0.000 1.158 320 A HN 0.972 nan 8.150 nan 0.000 0.542 321 H N 3.444 122.428 119.070 -0.143 0.000 2.761 321 H HA 0.393 4.949 4.556 -0.000 0.000 0.284 321 H C 0.383 175.728 175.328 0.028 0.000 1.105 321 H CA -0.649 55.416 56.048 0.028 0.000 1.352 321 H CB 0.471 30.403 29.762 0.284 0.000 1.423 321 H HN 0.641 nan 8.280 nan 0.000 0.464 322 L N 4.557 125.904 121.223 0.206 0.000 2.554 322 L HA 0.229 4.568 4.340 -0.000 0.000 0.226 322 L C 1.474 178.467 176.870 0.204 0.000 1.137 322 L CA 0.569 55.495 54.840 0.143 0.000 0.863 322 L CB -0.340 41.681 42.059 -0.062 0.000 0.985 322 L HN 1.013 nan 8.230 nan 0.000 0.451 323 G N -0.631 108.422 108.800 0.421 0.000 2.408 323 G HA2 0.077 4.037 3.960 -0.000 0.000 0.204 323 G HA3 0.077 4.037 3.960 -0.000 0.000 0.204 323 G C 0.534 175.583 174.900 0.247 0.000 1.186 323 G CA -0.437 44.807 45.100 0.239 0.000 1.139 323 G HN 0.434 nan 8.290 nan 0.000 0.563 324 G N -1.951 106.936 108.800 0.145 0.000 2.184 324 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.264 324 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.264 324 G C 1.515 176.482 174.900 0.112 0.000 0.975 324 G CA 1.605 46.798 45.100 0.155 0.000 0.642 324 G HN 1.827 nan 8.290 nan 0.000 0.536 325 V N 1.353 121.303 119.914 0.061 0.000 2.407 325 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 325 V C 0.849 176.900 176.094 -0.072 0.000 1.055 325 V CA 2.626 64.915 62.300 -0.018 0.000 1.049 325 V CB -1.023 30.761 31.823 -0.065 0.000 0.662 325 V HN 0.397 nan 8.190 nan 0.000 0.455 326 P HA -0.218 nan 4.420 nan 0.000 0.218 326 P C 1.553 178.852 177.300 -0.002 0.000 1.146 326 P CA 1.927 64.967 63.100 -0.099 0.000 0.820 326 P CB -0.148 31.514 31.700 -0.063 0.000 0.778 327 A N -1.007 121.842 122.820 0.048 0.000 2.070 327 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 327 A C 1.954 179.661 177.584 0.204 0.000 1.159 327 A CA 0.995 53.104 52.037 0.121 0.000 0.656 327 A CB -1.485 17.611 19.000 0.159 0.000 0.800 327 A HN 0.088 nan 8.150 nan 0.000 0.453 328 L N 0.845 122.127 121.223 0.098 0.000 2.137 328 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 328 L C 1.860 178.851 176.870 0.202 0.000 1.085 328 L CA 1.655 56.550 54.840 0.091 0.000 0.760 328 L CB -1.061 40.937 42.059 -0.101 0.000 0.893 328 L HN 0.456 nan 8.230 nan 0.000 0.434 329 N N -0.647 118.136 118.700 0.139 0.000 2.381 329 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 329 N C 1.643 177.265 175.510 0.186 0.000 1.025 329 N CA 1.195 54.326 53.050 0.135 0.000 0.888 329 N CB -0.121 38.408 38.487 0.070 0.000 0.965 329 N HN 0.462 nan 8.380 nan 0.000 0.438 330 G N -1.049 107.888 108.800 0.227 0.000 2.813 330 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.209 330 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.209 330 G C 0.063 175.025 174.900 0.103 0.000 1.150 330 G CA 0.131 45.342 45.100 0.185 0.000 0.785 330 G HN 0.274 nan 8.290 nan 0.000 0.535 331 Y N 0.796 121.311 120.300 0.358 0.000 2.617 331 Y HA 0.227 4.777 4.550 -0.000 0.000 0.328 331 Y C 1.915 178.061 175.900 0.409 0.000 0.946 331 Y CA -0.680 57.656 58.100 0.393 0.000 1.241 331 Y CB 0.311 38.957 38.460 0.310 0.000 1.226 331 Y HN 0.187 nan 8.280 nan 0.000 0.582 332 S N -0.689 115.257 115.700 0.411 0.000 2.368 332 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 332 S C 1.896 176.691 174.600 0.325 0.000 1.030 332 S CA 1.065 59.472 58.200 0.345 0.000 0.999 332 S CB -0.644 62.696 63.200 0.233 0.000 0.844 332 S HN 0.500 nan 8.310 nan 0.000 0.459 333 F N 2.275 122.318 119.950 0.154 0.000 2.171 333 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 333 F C 1.963 177.789 175.800 0.043 0.000 1.090 333 F CA 1.120 59.172 58.000 0.086 0.000 1.293 333 F CB -0.313 38.715 39.000 0.048 0.000 1.013 333 F HN 0.162 nan 8.300 nan 0.000 0.486 334 I N -0.938 119.759 120.570 0.212 0.000 2.454 334 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 334 I C 1.032 176.911 176.117 -0.397 0.000 1.156 334 I CA 1.195 62.418 61.300 -0.129 0.000 1.433 334 I CB -0.391 37.413 38.000 -0.328 0.000 1.082 334 I HN 0.050 nan 8.210 nan 0.000 0.432 335 F N 0.498 120.472 119.950 0.041 0.000 2.647 335 F HA 0.179 4.706 4.527 -0.000 0.000 0.300 335 F C 2.051 177.820 175.800 -0.052 0.000 1.106 335 F CA -0.394 57.603 58.000 -0.005 0.000 1.313 335 F CB -0.304 38.711 39.000 0.023 0.000 1.007 335 F HN -0.032 nan 8.300 nan 0.000 0.536 336 R N -0.133 120.361 120.500 -0.010 0.000 2.159 336 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 336 R C 0.001 176.268 176.300 -0.056 0.000 1.131 336 R CA 1.869 57.924 56.100 -0.075 0.000 0.982 336 R CB -0.425 29.713 30.300 -0.271 0.000 0.868 336 R HN 0.155 nan 8.270 nan 0.000 0.453 337 D N 0.434 120.799 120.400 -0.058 0.000 2.462 337 D HA 0.243 4.883 4.640 -0.000 0.000 0.221 337 D C 0.427 176.733 176.300 0.009 0.000 1.173 337 D CA 0.795 54.774 54.000 -0.035 0.000 0.831 337 D CB 1.134 41.898 40.800 -0.061 0.000 1.001 337 D HN 0.491 nan 8.370 nan 0.000 0.499 338 G N 0.000 108.838 108.800 0.063 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.163 45.100 0.105 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925