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 1tzm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 N N 0.925 119.657 118.700 0.053 0.000 2.491 2 N HA 0.522 5.262 4.740 -0.000 0.000 0.274 2 N C -0.953 174.628 175.510 0.118 0.000 1.023 2 N CA -0.661 52.426 53.050 0.062 0.000 0.902 2 N CB 1.940 40.451 38.487 0.040 0.000 1.267 2 N HN 0.870 nan 8.380 nan 0.000 0.503 3 L N 2.490 123.780 121.223 0.113 0.000 2.253 3 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 3 L C 1.797 178.822 176.870 0.258 0.000 1.078 3 L CA 0.610 55.556 54.840 0.175 0.000 0.805 3 L CB 0.051 42.155 42.059 0.074 0.000 0.963 3 L HN 0.637 nan 8.230 nan 0.000 0.459 4 Q N 0.939 120.832 119.800 0.154 0.000 2.443 4 Q HA -0.230 4.110 4.340 -0.000 0.000 0.213 4 Q C 2.045 178.093 176.000 0.081 0.000 0.982 4 Q CA 1.915 57.795 55.803 0.128 0.000 0.894 4 Q CB -0.362 28.413 28.738 0.061 0.000 0.947 4 Q HN 0.412 nan 8.270 nan 0.000 0.480 5 R N -0.329 120.180 120.500 0.016 0.000 2.152 5 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 5 R C 0.221 176.299 176.300 -0.370 0.000 1.117 5 R CA 1.523 57.481 56.100 -0.237 0.000 0.981 5 R CB -0.999 29.044 30.300 -0.428 0.000 0.870 5 R HN 0.296 nan 8.270 nan 0.000 0.451 6 F N 1.104 121.134 119.950 0.133 0.000 2.421 6 F HA 0.461 4.988 4.527 -0.000 0.000 0.337 6 F C -1.790 174.113 175.800 0.171 0.000 1.105 6 F CA -3.208 54.903 58.000 0.186 0.000 1.049 6 F CB 1.818 40.989 39.000 0.284 0.000 1.139 6 F HN -0.018 nan 8.300 nan 0.000 0.479 7 P HA 0.159 nan 4.420 nan 0.000 0.275 7 P C -1.045 176.203 177.300 -0.087 0.000 1.227 7 P CA -0.512 62.629 63.100 0.068 0.000 0.781 7 P CB 1.309 33.045 31.700 0.061 0.000 0.906 8 R N 2.749 123.097 120.500 -0.254 0.000 2.409 8 R HA 0.298 4.637 4.340 -0.000 0.000 0.313 8 R C -1.318 174.836 176.300 -0.244 0.000 0.953 8 R CA -0.805 54.974 56.100 -0.534 0.000 0.849 8 R CB 0.630 30.493 30.300 -0.728 0.000 1.171 8 R HN 0.426 nan 8.270 nan 0.000 0.458 9 Y N 7.035 127.183 120.300 -0.253 0.000 2.365 9 Y HA 0.297 4.847 4.550 -0.000 0.000 0.340 9 Y C -1.950 173.864 175.900 -0.144 0.000 1.016 9 Y CA -2.133 55.879 58.100 -0.148 0.000 1.196 9 Y CB 1.030 39.426 38.460 -0.108 0.000 1.167 9 Y HN 0.483 nan 8.280 nan 0.000 0.509 10 P HA 0.044 nan 4.420 nan 0.000 0.271 10 P C -0.414 176.869 177.300 -0.029 0.000 1.233 10 P CA 0.527 63.528 63.100 -0.164 0.000 0.764 10 P CB 1.116 32.682 31.700 -0.222 0.000 0.825 11 L N 2.095 123.287 121.223 -0.052 0.000 3.360 11 L HA 0.152 4.492 4.340 -0.000 0.000 0.303 11 L C 1.058 177.782 176.870 -0.244 0.000 1.218 11 L CA 0.061 54.838 54.840 -0.105 0.000 1.059 11 L CB 0.591 42.625 42.059 -0.042 0.000 1.468 11 L HN 0.364 nan 8.230 nan 0.000 0.614 12 T N -4.037 110.384 114.554 -0.222 0.000 2.938 12 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 12 T C 0.463 175.000 174.700 -0.271 0.000 1.028 12 T CA -0.477 61.442 62.100 -0.302 0.000 1.005 12 T CB 1.180 69.960 68.868 -0.146 0.000 1.157 12 T HN -0.138 nan 8.240 nan 0.000 0.550 13 F N 0.970 120.900 119.950 -0.034 0.000 2.710 13 F HA 0.478 5.004 4.527 -0.000 0.000 0.298 13 F C 1.841 177.622 175.800 -0.032 0.000 1.137 13 F CA 0.649 58.630 58.000 -0.032 0.000 1.444 13 F CB -0.518 38.469 39.000 -0.022 0.000 1.111 13 F HN 1.197 nan 8.300 nan 0.000 0.580 14 G N -0.735 108.130 108.800 0.109 0.000 2.325 14 G HA2 0.084 4.044 3.960 -0.000 0.000 0.285 14 G HA3 0.084 4.044 3.960 -0.000 0.000 0.285 14 G C -2.830 172.092 174.900 0.037 0.000 1.303 14 G CA -1.229 43.903 45.100 0.052 0.000 0.970 14 G HN -0.172 nan 8.290 nan 0.000 0.490 15 P HA 0.286 nan 4.420 nan 0.000 0.267 15 P C 0.478 177.790 177.300 0.021 0.000 1.201 15 P CA 0.631 63.725 63.100 -0.009 0.000 0.775 15 P CB 0.090 31.772 31.700 -0.031 0.000 0.854 16 T N -0.924 113.637 114.554 0.012 0.000 2.882 16 T HA 0.463 4.813 4.350 -0.000 0.000 0.287 16 T C -2.266 172.458 174.700 0.039 0.000 0.992 16 T CA -2.108 60.023 62.100 0.051 0.000 1.076 16 T CB 0.752 69.670 68.868 0.083 0.000 0.961 16 T HN 0.279 nan 8.240 nan 0.000 0.490 17 P HA 0.405 nan 4.420 nan 0.000 0.274 17 P C -0.738 176.613 177.300 0.084 0.000 1.237 17 P CA -0.613 62.525 63.100 0.063 0.000 0.793 17 P CB 0.877 32.615 31.700 0.065 0.000 0.977 18 I N 1.797 122.428 120.570 0.103 0.000 2.378 18 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 18 I C 0.405 176.648 176.117 0.210 0.000 0.992 18 I CA -0.513 60.877 61.300 0.150 0.000 1.154 18 I CB 1.491 39.591 38.000 0.167 0.000 1.315 18 I HN 0.232 nan 8.210 nan 0.000 0.448 19 Q N 7.694 127.628 119.800 0.223 0.000 2.342 19 Q HA 0.478 4.818 4.340 -0.000 0.000 0.267 19 Q C -2.523 173.611 176.000 0.223 0.000 1.038 19 Q CA -1.936 53.989 55.803 0.203 0.000 0.832 19 Q CB 2.427 31.244 28.738 0.132 0.000 1.323 19 Q HN 0.321 nan 8.270 nan 0.000 0.448 20 P HA 0.137 nan 4.420 nan 0.000 0.278 20 P C -0.725 176.525 177.300 -0.084 0.000 1.238 20 P CA -0.203 62.834 63.100 -0.104 0.000 0.794 20 P CB 0.938 32.556 31.700 -0.136 0.000 0.955 21 L N 2.087 123.220 121.223 -0.150 0.000 2.719 21 L HA 0.284 4.624 4.340 -0.000 0.000 0.236 21 L C 1.771 178.585 176.870 -0.094 0.000 1.221 21 L CA -0.442 54.352 54.840 -0.077 0.000 1.048 21 L CB 0.165 42.192 42.059 -0.053 0.000 1.364 21 L HN 0.372 nan 8.230 nan 0.000 0.447 22 A N 0.959 123.725 122.820 -0.090 0.000 1.908 22 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 22 A C 2.396 179.966 177.584 -0.024 0.000 1.181 22 A CA 1.448 53.446 52.037 -0.065 0.000 0.627 22 A CB -0.175 18.793 19.000 -0.053 0.000 0.818 22 A HN 0.586 nan 8.150 nan 0.000 0.445 23 R N -1.357 119.133 120.500 -0.017 0.000 2.066 23 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 23 R C 2.124 178.438 176.300 0.025 0.000 1.131 23 R CA 1.371 57.473 56.100 0.004 0.000 0.955 23 R CB -0.673 29.622 30.300 -0.008 0.000 0.851 23 R HN 0.474 nan 8.270 nan 0.000 0.432 24 L N 1.130 122.350 121.223 -0.006 0.000 2.046 24 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 24 L C 2.049 178.949 176.870 0.050 0.000 1.077 24 L CA 1.752 56.597 54.840 0.007 0.000 0.747 24 L CB -0.483 41.549 42.059 -0.045 0.000 0.896 24 L HN 0.015 nan 8.230 nan 0.000 0.432 25 S N -0.369 115.341 115.700 0.017 0.000 2.353 25 S HA -0.269 4.200 4.470 -0.000 0.000 0.222 25 S C 1.953 176.574 174.600 0.036 0.000 1.035 25 S CA 1.776 59.989 58.200 0.020 0.000 1.025 25 S CB -0.392 62.815 63.200 0.013 0.000 0.902 25 S HN 0.493 nan 8.310 nan 0.000 0.440 26 K N 0.553 120.978 120.400 0.042 0.000 2.026 26 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 26 K C 2.140 178.761 176.600 0.036 0.000 1.048 26 K CA 1.752 58.060 56.287 0.035 0.000 0.929 26 K CB -0.305 32.215 32.500 0.033 0.000 0.713 26 K HN 0.444 nan 8.250 nan 0.000 0.439 27 H N 0.374 119.437 119.070 -0.012 0.000 2.390 27 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 27 H C 1.387 176.709 175.328 -0.009 0.000 1.106 27 H CA 1.918 57.959 56.048 -0.012 0.000 1.297 27 H CB 0.031 29.783 29.762 -0.017 0.000 1.375 27 H HN 0.186 nan 8.280 nan 0.000 0.509 28 L N -1.005 120.250 121.223 0.054 0.000 2.611 28 L HA 0.231 4.571 4.340 -0.000 0.000 0.229 28 L C 1.500 178.357 176.870 -0.021 0.000 1.137 28 L CA 0.529 55.379 54.840 0.016 0.000 0.901 28 L CB 0.386 42.486 42.059 0.067 0.000 1.098 28 L HN 0.663 nan 8.230 nan 0.000 0.456 29 G N -1.070 107.708 108.800 -0.036 0.000 2.229 29 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.189 29 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.189 29 G C 0.927 175.817 174.900 -0.017 0.000 1.000 29 G CA -0.240 44.841 45.100 -0.031 0.000 0.663 29 G HN 0.442 nan 8.290 nan 0.000 0.493 30 G N -0.016 108.779 108.800 -0.007 0.000 2.186 30 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.266 30 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.266 30 G C 1.234 176.112 174.900 -0.038 0.000 0.982 30 G CA 1.730 46.833 45.100 0.005 0.000 0.670 30 G HN 0.762 nan 8.290 nan 0.000 0.533 31 K N -0.750 119.610 120.400 -0.066 0.000 2.228 31 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 31 K C 1.114 177.572 176.600 -0.235 0.000 1.051 31 K CA 0.772 56.999 56.287 -0.101 0.000 0.960 31 K CB 0.268 32.742 32.500 -0.043 0.000 0.743 31 K HN 0.405 nan 8.250 nan 0.000 0.458 32 V N 2.298 122.075 119.914 -0.228 0.000 2.680 32 V HA 0.174 4.294 4.120 -0.000 0.000 0.309 32 V C -0.594 175.314 176.094 -0.310 0.000 1.052 32 V CA -0.971 61.154 62.300 -0.292 0.000 0.908 32 V CB 1.890 33.664 31.823 -0.082 0.000 1.001 32 V HN 0.200 nan 8.190 nan 0.000 0.431 33 H N 5.098 124.190 119.070 0.038 0.000 2.741 33 H HA 0.464 5.020 4.556 -0.000 0.000 0.282 33 H C -0.483 174.894 175.328 0.081 0.000 1.122 33 H CA -0.319 55.744 56.048 0.026 0.000 1.293 33 H CB 0.708 30.538 29.762 0.112 0.000 1.415 33 H HN 0.409 nan 8.280 nan 0.000 0.472 34 L N 3.885 125.127 121.223 0.031 0.000 2.312 34 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 34 L C -0.477 176.368 176.870 -0.042 0.000 1.070 34 L CA -0.554 54.326 54.840 0.067 0.000 0.805 34 L CB 0.372 42.437 42.059 0.010 0.000 1.174 34 L HN 0.390 nan 8.230 nan 0.000 0.434 35 Y N 0.858 121.221 120.300 0.105 0.000 2.634 35 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 35 Y C -0.045 175.910 175.900 0.091 0.000 1.058 35 Y CA -1.053 57.113 58.100 0.111 0.000 1.081 35 Y CB 2.102 40.646 38.460 0.140 0.000 1.295 35 Y HN 0.573 nan 8.280 nan 0.000 0.487 36 A N 1.294 124.285 122.820 0.285 0.000 2.449 36 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 36 A C -1.466 176.248 177.584 0.217 0.000 1.048 36 A CA -0.969 51.238 52.037 0.284 0.000 0.708 36 A CB 1.603 20.790 19.000 0.312 0.000 1.274 36 A HN 0.652 nan 8.150 nan 0.000 0.410 37 K N 1.879 122.408 120.400 0.216 0.000 2.367 37 K HA 0.314 4.634 4.320 -0.000 0.000 0.263 37 K C -0.440 176.298 176.600 0.230 0.000 1.000 37 K CA -0.710 55.688 56.287 0.186 0.000 0.891 37 K CB 0.558 33.175 32.500 0.195 0.000 1.117 37 K HN 0.584 nan 8.250 nan 0.000 0.443 38 R N 3.679 124.281 120.500 0.171 0.000 4.113 38 R HA -0.011 4.329 4.340 -0.000 0.000 0.179 38 R C 0.214 176.588 176.300 0.124 0.000 1.781 38 R CA 0.062 56.237 56.100 0.125 0.000 1.402 38 R CB -0.312 30.035 30.300 0.077 0.000 1.375 38 R HN 0.677 nan 8.270 nan 0.000 0.786 39 E N 1.167 121.477 120.200 0.183 0.000 2.204 39 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 39 E C 1.107 177.776 176.600 0.114 0.000 0.990 39 E CA 1.120 57.633 56.400 0.189 0.000 0.821 39 E CB 0.139 30.008 29.700 0.282 0.000 0.750 39 E HN 0.550 nan 8.360 nan 0.000 0.477 40 D N -0.325 120.099 120.400 0.039 0.000 2.310 40 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 40 D C 0.909 177.221 176.300 0.020 0.000 0.965 40 D CA 0.421 54.403 54.000 -0.030 0.000 0.879 40 D CB -0.369 40.232 40.800 -0.331 0.000 0.921 40 D HN 0.086 nan 8.370 nan 0.000 0.510 41 C N 1.852 121.184 119.300 0.053 0.000 2.647 41 C HA 0.203 4.663 4.460 -0.000 0.000 0.296 41 C C 1.733 176.843 174.990 0.200 0.000 1.403 41 C CA -0.581 58.515 59.018 0.130 0.000 1.781 41 C CB -1.323 26.480 27.740 0.104 0.000 2.464 41 C HN 0.390 nan 8.230 nan 0.000 0.559 42 N N 0.613 119.385 118.700 0.119 0.000 2.463 42 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 42 N C 0.245 175.644 175.510 -0.185 0.000 1.078 42 N CA 0.698 53.786 53.050 0.064 0.000 0.902 42 N CB 0.166 38.671 38.487 0.030 0.000 0.970 42 N HN 0.412 nan 8.380 nan 0.000 0.451 43 S N -2.507 113.037 115.700 -0.260 0.000 2.556 43 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 43 S C 0.320 174.649 174.600 -0.452 0.000 1.135 43 S CA -0.425 57.367 58.200 -0.680 0.000 0.858 43 S CB 1.244 64.217 63.200 -0.378 0.000 1.114 43 S HN 0.210 nan 8.310 nan 0.000 0.468 44 G N 1.540 109.987 108.800 -0.589 0.000 3.042 44 G HA2 0.240 4.200 3.960 -0.000 0.000 0.212 44 G HA3 0.240 4.200 3.960 -0.000 0.000 0.212 44 G C 0.053 174.857 174.900 -0.159 0.000 1.166 44 G CA -0.087 44.974 45.100 -0.065 0.000 0.767 44 G HN 0.592 nan 8.290 nan 0.000 0.546 45 L N 1.411 122.496 121.223 -0.230 0.000 2.328 45 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 45 L C 1.089 177.868 176.870 -0.152 0.000 1.111 45 L CA -0.243 54.487 54.840 -0.184 0.000 0.909 45 L CB 0.603 42.545 42.059 -0.196 0.000 1.277 45 L HN 0.187 nan 8.230 nan 0.000 0.433 46 A N 3.048 125.732 122.820 -0.226 0.000 2.687 46 A HA -0.264 4.056 4.320 -0.000 0.000 0.299 46 A C 0.798 178.294 177.584 -0.146 0.000 1.497 46 A CA 1.117 52.979 52.037 -0.291 0.000 0.751 46 A CB -2.008 16.942 19.000 -0.084 0.000 1.048 46 A HN 0.859 nan 8.150 nan 0.000 0.464 47 F N -4.489 115.465 119.950 0.007 0.000 2.590 47 F HA -0.188 4.339 4.527 -0.000 0.000 0.471 47 F C 2.254 178.052 175.800 -0.004 0.000 0.551 47 F CA 1.707 59.716 58.000 0.015 0.000 1.228 47 F CB -1.774 37.239 39.000 0.022 0.000 1.862 47 F HN 2.263 nan 8.300 nan 0.000 0.271 48 G N -0.099 108.763 108.800 0.104 0.000 2.614 48 G HA2 0.291 4.251 3.960 -0.000 0.000 0.303 48 G HA3 0.291 4.251 3.960 -0.000 0.000 0.303 48 G C 1.304 176.251 174.900 0.079 0.000 1.270 48 G CA 1.507 46.633 45.100 0.043 0.000 0.988 48 G HN 2.315 nan 8.290 nan 0.000 0.551 49 G N -1.791 107.048 108.800 0.066 0.000 2.384 49 G HA2 0.345 4.305 3.960 -0.000 0.000 0.668 49 G HA3 0.345 4.305 3.960 -0.000 0.000 0.668 49 G C 0.715 175.682 174.900 0.111 0.000 1.280 49 G CA 0.805 45.959 45.100 0.089 0.000 0.992 49 G HN 2.193 nan 8.290 nan 0.000 0.512 50 N N 0.257 119.046 118.700 0.147 0.000 2.132 50 N HA -0.188 4.551 4.740 -0.000 0.000 0.191 50 N C 1.673 177.322 175.510 0.232 0.000 1.015 50 N CA 2.148 55.361 53.050 0.272 0.000 0.864 50 N CB -0.328 38.241 38.487 0.136 0.000 1.006 50 N HN 0.513 nan 8.380 nan 0.000 0.430 51 K N 0.258 120.718 120.400 0.101 0.000 2.152 51 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 51 K C 2.015 178.663 176.600 0.080 0.000 1.048 51 K CA 1.349 57.683 56.287 0.077 0.000 0.933 51 K CB -0.942 31.577 32.500 0.032 0.000 0.721 51 K HN 0.405 nan 8.250 nan 0.000 0.447 52 T N 0.945 115.536 114.554 0.061 0.000 2.821 52 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 52 T C 1.951 176.668 174.700 0.028 0.000 1.046 52 T CA 1.082 63.196 62.100 0.023 0.000 1.139 52 T CB -0.038 68.820 68.868 -0.018 0.000 0.871 52 T HN 0.294 nan 8.240 nan 0.000 0.454 53 R N 1.288 121.815 120.500 0.044 0.000 2.081 53 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 53 R C 2.265 178.606 176.300 0.068 0.000 1.131 53 R CA 1.369 57.463 56.100 -0.010 0.000 0.960 53 R CB -0.056 30.120 30.300 -0.206 0.000 0.856 53 R HN 0.327 nan 8.270 nan 0.000 0.436 54 K N 0.389 120.870 120.400 0.135 0.000 2.009 54 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 54 K C 2.153 178.827 176.600 0.123 0.000 1.049 54 K CA 1.642 58.020 56.287 0.151 0.000 0.929 54 K CB -0.266 32.318 32.500 0.141 0.000 0.714 54 K HN 0.207 nan 8.250 nan 0.000 0.440 55 L N 1.381 122.650 121.223 0.076 0.000 2.187 55 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 55 L C 2.240 179.130 176.870 0.034 0.000 1.100 55 L CA 1.163 56.027 54.840 0.040 0.000 0.765 55 L CB -0.424 41.644 42.059 0.016 0.000 0.904 55 L HN 0.265 nan 8.230 nan 0.000 0.437 56 E N -0.523 119.704 120.200 0.045 0.000 2.118 56 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 56 E C 1.737 178.288 176.600 -0.081 0.000 0.992 56 E CA 1.517 57.907 56.400 -0.017 0.000 0.804 56 E CB -0.136 29.513 29.700 -0.085 0.000 0.741 56 E HN 0.552 nan 8.360 nan 0.000 0.458 57 Y N -0.532 119.779 120.300 0.018 0.000 2.490 57 Y HA 0.013 4.562 4.550 -0.000 0.000 0.281 57 Y C 1.652 177.566 175.900 0.023 0.000 1.174 57 Y CA 0.161 58.278 58.100 0.028 0.000 1.295 57 Y CB 0.353 38.808 38.460 -0.008 0.000 1.062 57 Y HN -0.007 nan 8.280 nan 0.000 0.522 58 L N -1.296 119.985 121.223 0.096 0.000 2.425 58 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 58 L C 1.920 178.721 176.870 -0.115 0.000 1.065 58 L CA 0.504 55.366 54.840 0.036 0.000 0.842 58 L CB -0.222 41.833 42.059 -0.006 0.000 1.033 58 L HN 0.116 nan 8.230 nan 0.000 0.474 59 I N 0.619 121.101 120.570 -0.148 0.000 2.226 59 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 59 I C -0.241 175.739 176.117 -0.229 0.000 1.100 59 I CA 1.467 62.597 61.300 -0.284 0.000 1.374 59 I CB -2.235 35.559 38.000 -0.343 0.000 1.057 59 I HN 0.166 nan 8.210 nan 0.000 0.413 60 P HA -0.210 nan 4.420 nan 0.000 0.216 60 P C 1.680 178.961 177.300 -0.032 0.000 1.153 60 P CA 1.538 64.642 63.100 0.006 0.000 0.858 60 P CB -0.008 31.736 31.700 0.073 0.000 0.789 61 E N -0.288 119.897 120.200 -0.025 0.000 2.077 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 61 E C 1.953 178.482 176.600 -0.117 0.000 0.989 61 E CA 1.221 57.633 56.400 0.020 0.000 0.800 61 E CB -0.611 29.206 29.700 0.194 0.000 0.746 61 E HN 0.066 nan 8.360 nan 0.000 0.452 62 A N 0.881 123.383 122.820 -0.530 0.000 1.933 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 62 A C 2.172 179.616 177.584 -0.234 0.000 1.175 62 A CA 1.233 52.876 52.037 -0.657 0.000 0.628 62 A CB -0.574 17.778 19.000 -1.080 0.000 0.814 62 A HN 0.318 nan 8.150 nan 0.000 0.444 63 L N -0.974 120.128 121.223 -0.202 0.000 2.044 63 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 63 L C 3.104 179.949 176.870 -0.042 0.000 1.075 63 L CA 0.914 55.689 54.840 -0.108 0.000 0.747 63 L CB -0.642 41.358 42.059 -0.097 0.000 0.903 63 L HN 0.396 nan 8.230 nan 0.000 0.435 64 A N -0.091 122.717 122.820 -0.020 0.000 1.917 64 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 64 A C 2.150 179.750 177.584 0.027 0.000 1.182 64 A CA 1.818 53.864 52.037 0.016 0.000 0.633 64 A CB -0.580 18.443 19.000 0.039 0.000 0.819 64 A HN 0.533 nan 8.150 nan 0.000 0.448 65 Q N -1.443 118.381 119.800 0.040 0.000 2.482 65 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 65 Q C 1.023 177.048 176.000 0.041 0.000 0.961 65 Q CA 0.300 56.140 55.803 0.062 0.000 0.945 65 Q CB -0.125 28.687 28.738 0.123 0.000 1.012 65 Q HN 0.913 nan 8.270 nan 0.000 0.515 66 G N 0.793 109.602 108.800 0.015 0.000 2.249 66 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 66 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 66 G C 0.103 175.009 174.900 0.010 0.000 1.036 66 G CA -0.065 45.038 45.100 0.005 0.000 0.824 66 G HN 0.398 nan 8.290 nan 0.000 0.504 67 C N 0.439 119.748 119.300 0.015 0.000 2.657 67 C HA 0.493 4.953 4.460 -0.000 0.000 0.404 67 C C 1.474 176.464 174.990 0.001 0.000 1.291 67 C CA 0.445 59.484 59.018 0.036 0.000 2.218 67 C CB 1.143 28.943 27.740 0.099 0.000 2.687 67 C HN 0.701 nan 8.230 nan 0.000 0.634 68 D N -0.631 119.773 120.400 0.008 0.000 2.500 68 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 68 D C -0.153 176.144 176.300 -0.005 0.000 1.159 68 D CA 0.180 54.175 54.000 -0.009 0.000 0.828 68 D CB 0.133 40.928 40.800 -0.009 0.000 1.039 68 D HN 0.523 nan 8.370 nan 0.000 0.512 69 T N 0.971 115.534 114.554 0.015 0.000 2.921 69 T HA 0.451 4.801 4.350 -0.000 0.000 0.297 69 T C -0.384 174.348 174.700 0.053 0.000 1.013 69 T CA -0.651 61.460 62.100 0.018 0.000 0.990 69 T CB 2.044 70.915 68.868 0.005 0.000 1.023 69 T HN 0.005 nan 8.240 nan 0.000 0.447 70 L N 2.952 124.207 121.223 0.052 0.000 2.275 70 L HA 0.708 5.048 4.340 -0.000 0.000 0.288 70 L C -0.537 176.385 176.870 0.086 0.000 1.046 70 L CA -0.996 53.906 54.840 0.103 0.000 0.805 70 L CB 1.300 43.409 42.059 0.083 0.000 1.193 70 L HN 0.334 nan 8.230 nan 0.000 0.426 71 V N 2.463 122.440 119.914 0.104 0.000 2.540 71 V HA 0.602 4.721 4.120 -0.000 0.000 0.302 71 V C -0.128 176.114 176.094 0.248 0.000 1.035 71 V CA -0.209 62.127 62.300 0.061 0.000 0.873 71 V CB 1.845 33.583 31.823 -0.141 0.000 0.992 71 V HN 0.881 nan 8.190 nan 0.000 0.428 72 S N 3.712 119.609 115.700 0.329 0.000 2.819 72 S HA 0.854 5.324 4.470 -0.000 0.000 0.299 72 S C -1.500 173.389 174.600 0.482 0.000 1.192 72 S CA -0.484 58.010 58.200 0.489 0.000 0.847 72 S CB 1.783 65.127 63.200 0.240 0.000 1.224 72 S HN 0.729 nan 8.310 nan 0.000 0.537 73 I N -0.241 120.468 120.570 0.231 0.000 3.004 73 I HA 0.734 4.904 4.170 -0.000 0.000 0.305 73 I C -0.776 175.311 176.117 -0.049 0.000 1.312 73 I CA -0.058 61.313 61.300 0.119 0.000 0.992 73 I CB 1.903 39.996 38.000 0.154 0.000 1.282 73 I HN 0.936 nan 8.210 nan 0.000 0.449 74 G N 2.972 111.584 108.800 -0.313 0.000 2.356 74 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 74 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 74 G C -0.813 173.348 174.900 -1.233 0.000 1.423 74 G CA -0.182 44.429 45.100 -0.815 0.000 0.806 74 G HN 0.948 nan 8.290 nan 0.000 0.527 75 G N -0.909 107.015 108.800 -1.459 0.000 2.683 75 G HA2 0.426 4.386 3.960 -0.000 0.000 0.260 75 G HA3 0.426 4.386 3.960 -0.000 0.000 0.260 75 G C 1.363 176.072 174.900 -0.318 0.000 1.238 75 G CA -0.190 44.413 45.100 -0.829 0.000 0.934 75 G HN 0.531 nan 8.290 nan 0.000 0.534 76 I N -0.461 120.030 120.570 -0.132 0.000 2.145 76 I HA -0.153 4.017 4.170 -0.000 0.000 0.244 76 I C 2.229 178.220 176.117 -0.210 0.000 1.075 76 I CA 1.479 62.702 61.300 -0.127 0.000 1.332 76 I CB -0.835 37.139 38.000 -0.044 0.000 1.033 76 I HN 0.344 nan 8.210 nan 0.000 0.410 77 Q N 0.700 120.371 119.800 -0.215 0.000 2.212 77 Q HA 0.136 4.476 4.340 -0.000 0.000 0.213 77 Q C 0.580 176.591 176.000 0.019 0.000 0.874 77 Q CA -0.126 55.577 55.803 -0.167 0.000 0.965 77 Q CB 0.147 28.737 28.738 -0.248 0.000 1.074 77 Q HN 0.359 nan 8.270 nan 0.000 0.473 78 S N 1.076 116.783 115.700 0.010 0.000 2.563 78 S HA 0.006 4.476 4.470 -0.000 0.000 0.294 78 S C 1.110 175.755 174.600 0.075 0.000 1.279 78 S CA -0.089 58.155 58.200 0.073 0.000 1.069 78 S CB 0.444 63.612 63.200 -0.053 0.000 0.828 78 S HN 0.275 nan 8.310 nan 0.000 0.497 79 N N 3.254 122.022 118.700 0.114 0.000 2.290 79 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 79 N C 1.741 177.279 175.510 0.045 0.000 1.016 79 N CA 1.031 54.126 53.050 0.075 0.000 0.871 79 N CB -0.464 38.053 38.487 0.049 0.000 0.987 79 N HN 0.841 nan 8.380 nan 0.000 0.431 80 Q N 1.483 121.305 119.800 0.036 0.000 2.045 80 Q HA -0.156 4.183 4.340 -0.000 0.000 0.206 80 Q C 1.933 177.955 176.000 0.037 0.000 0.991 80 Q CA 2.920 58.742 55.803 0.032 0.000 0.851 80 Q CB -0.785 27.977 28.738 0.039 0.000 0.911 80 Q HN 0.443 nan 8.270 nan 0.000 0.418 81 T N -1.592 112.979 114.554 0.029 0.000 2.833 81 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 81 T C 1.873 176.591 174.700 0.030 0.000 1.054 81 T CA 1.175 63.292 62.100 0.029 0.000 1.135 81 T CB -0.383 68.487 68.868 0.003 0.000 0.869 81 T HN 0.300 nan 8.240 nan 0.000 0.466 82 R N 1.240 121.759 120.500 0.032 0.000 2.075 82 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 82 R C 2.426 178.749 176.300 0.038 0.000 1.126 82 R CA 1.507 57.631 56.100 0.039 0.000 0.963 82 R CB -0.408 29.927 30.300 0.058 0.000 0.858 82 R HN 0.585 nan 8.270 nan 0.000 0.435 83 Q N -0.217 119.607 119.800 0.040 0.000 2.167 83 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 83 Q C 2.135 178.147 176.000 0.020 0.000 0.970 83 Q CA 1.328 57.147 55.803 0.028 0.000 0.855 83 Q CB 0.145 28.901 28.738 0.030 0.000 0.911 83 Q HN 0.134 nan 8.270 nan 0.000 0.438 84 V N 0.730 120.663 119.914 0.032 0.000 2.427 84 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 84 V C 2.189 178.300 176.094 0.029 0.000 1.051 84 V CA 1.725 64.047 62.300 0.037 0.000 1.048 84 V CB -0.769 31.091 31.823 0.062 0.000 0.666 84 V HN 0.391 nan 8.190 nan 0.000 0.456 85 A N -0.099 122.737 122.820 0.028 0.000 1.933 85 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 85 A C 2.359 179.952 177.584 0.015 0.000 1.175 85 A CA 1.992 54.042 52.037 0.022 0.000 0.628 85 A CB -0.591 18.422 19.000 0.021 0.000 0.814 85 A HN 0.564 nan 8.150 nan 0.000 0.444 86 A N -0.889 121.937 122.820 0.010 0.000 1.970 86 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 86 A C 2.156 179.749 177.584 0.014 0.000 1.170 86 A CA 1.443 53.481 52.037 0.001 0.000 0.645 86 A CB -0.565 18.421 19.000 -0.023 0.000 0.816 86 A HN 0.319 nan 8.150 nan 0.000 0.447 87 V N -0.256 119.661 119.914 0.006 0.000 2.379 87 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 87 V C 3.029 179.132 176.094 0.016 0.000 1.044 87 V CA 1.663 63.968 62.300 0.010 0.000 1.036 87 V CB -0.992 30.817 31.823 -0.022 0.000 0.664 87 V HN 0.585 nan 8.190 nan 0.000 0.453 88 A N 0.248 123.069 122.820 0.001 0.000 1.865 88 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 88 A C 2.463 180.044 177.584 -0.004 0.000 1.191 88 A CA 2.291 54.321 52.037 -0.013 0.000 0.623 88 A CB -0.987 18.012 19.000 -0.001 0.000 0.826 88 A HN 0.563 nan 8.150 nan 0.000 0.444 89 A N -0.766 122.063 122.820 0.015 0.000 1.859 89 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 89 A C 2.067 179.669 177.584 0.029 0.000 1.198 89 A CA 2.503 54.551 52.037 0.018 0.000 0.629 89 A CB -1.169 17.846 19.000 0.026 0.000 0.830 89 A HN 0.797 nan 8.150 nan 0.000 0.446 90 H N -0.237 118.812 119.070 -0.035 0.000 2.319 90 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 90 H C 1.730 177.041 175.328 -0.029 0.000 1.097 90 H CA 2.084 58.116 56.048 -0.026 0.000 1.285 90 H CB -0.288 29.460 29.762 -0.023 0.000 1.368 90 H HN 0.370 nan 8.280 nan 0.000 0.495 91 L N -1.248 119.935 121.223 -0.067 0.000 2.201 91 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 91 L C 1.744 178.537 176.870 -0.130 0.000 1.105 91 L CA 0.888 55.638 54.840 -0.150 0.000 0.775 91 L CB -0.159 41.796 42.059 -0.174 0.000 0.913 91 L HN 0.718 nan 8.230 nan 0.000 0.440 92 G N -0.564 108.181 108.800 -0.092 0.000 2.134 92 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.209 92 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.209 92 G C 0.124 174.992 174.900 -0.053 0.000 0.993 92 G CA -0.190 44.868 45.100 -0.070 0.000 0.669 92 G HN 0.170 nan 8.290 nan 0.000 0.519 93 M N -0.076 119.493 119.600 -0.052 0.000 2.528 93 M HA 0.484 4.964 4.480 -0.000 0.000 0.318 93 M C 0.771 177.058 176.300 -0.022 0.000 1.195 93 M CA -0.641 54.635 55.300 -0.039 0.000 1.000 93 M CB 1.421 33.991 32.600 -0.050 0.000 1.615 93 M HN 0.057 nan 8.290 nan 0.000 0.469 94 K N 0.191 120.582 120.400 -0.014 0.000 2.149 94 K HA 0.428 4.747 4.320 -0.000 0.000 0.245 94 K C -0.821 175.779 176.600 0.002 0.000 1.024 94 K CA -0.445 55.838 56.287 -0.007 0.000 0.899 94 K CB 0.945 33.441 32.500 -0.007 0.000 1.038 94 K HN 0.645 nan 8.250 nan 0.000 0.496 95 C N 1.330 120.634 119.300 0.005 0.000 2.752 95 C HA 0.439 4.898 4.460 -0.000 0.000 0.360 95 C C -1.406 173.592 174.990 0.013 0.000 1.081 95 C CA -0.544 58.484 59.018 0.016 0.000 1.272 95 C CB 0.647 28.399 27.740 0.019 0.000 1.754 95 C HN 0.477 nan 8.230 nan 0.000 0.483 96 V N 7.152 127.075 119.914 0.016 0.000 2.487 96 V HA 0.566 4.685 4.120 -0.000 0.000 0.298 96 V C -0.416 175.700 176.094 0.036 0.000 1.028 96 V CA -0.332 61.974 62.300 0.009 0.000 0.860 96 V CB 1.655 33.467 31.823 -0.020 0.000 0.991 96 V HN 0.763 nan 8.190 nan 0.000 0.427 97 L N 5.197 126.444 121.223 0.041 0.000 2.356 97 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 97 L C -0.598 176.311 176.870 0.065 0.000 0.996 97 L CA -0.890 53.989 54.840 0.066 0.000 0.822 97 L CB 2.223 44.306 42.059 0.040 0.000 1.256 97 L HN 0.318 nan 8.230 nan 0.000 0.413 98 V N 3.534 123.517 119.914 0.116 0.000 2.334 98 V HA 0.219 4.339 4.120 -0.000 0.000 0.267 98 V C -0.107 176.004 176.094 0.029 0.000 1.040 98 V CA -0.582 61.785 62.300 0.111 0.000 0.866 98 V CB 0.961 32.925 31.823 0.235 0.000 1.019 98 V HN 0.656 nan 8.190 nan 0.000 0.468 99 Q N 4.569 124.358 119.800 -0.017 0.000 2.340 99 Q HA 0.485 4.824 4.340 -0.000 0.000 0.259 99 Q C -0.392 175.548 176.000 -0.100 0.000 0.964 99 Q CA -0.193 55.547 55.803 -0.105 0.000 0.900 99 Q CB 2.298 30.989 28.738 -0.078 0.000 1.228 99 Q HN 0.707 nan 8.270 nan 0.000 0.449 100 E N 1.516 121.576 120.200 -0.235 0.000 2.222 100 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 100 E C -0.414 176.120 176.600 -0.110 0.000 0.963 100 E CA -0.881 55.456 56.400 -0.106 0.000 0.837 100 E CB 1.113 30.852 29.700 0.066 0.000 1.183 100 E HN 0.226 nan 8.360 nan 0.000 0.403 101 N N 1.777 120.548 118.700 0.117 0.000 2.602 101 N HA 0.035 4.775 4.740 -0.000 0.000 0.238 101 N C -0.531 175.215 175.510 0.394 0.000 1.084 101 N CA -0.110 53.060 53.050 0.199 0.000 0.952 101 N CB 0.131 38.720 38.487 0.171 0.000 1.244 101 N HN 0.511 nan 8.380 nan 0.000 0.512 102 W N 2.290 123.719 121.300 0.216 0.000 3.256 102 W HA 0.203 4.863 4.660 -0.000 0.000 0.269 102 W C -0.043 176.649 176.519 0.289 0.000 1.310 102 W CA -0.133 57.362 57.345 0.250 0.000 1.673 102 W CB -0.182 29.478 29.460 0.333 0.000 1.115 102 W HN 0.103 nan 8.180 nan 0.000 0.686 103 V N 1.681 121.853 119.914 0.430 0.000 2.604 103 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 103 V C 0.152 176.343 176.094 0.162 0.000 1.043 103 V CA -1.143 61.313 62.300 0.259 0.000 0.888 103 V CB 1.756 33.681 31.823 0.169 0.000 0.995 103 V HN -0.158 nan 8.190 nan 0.000 0.429 104 N N 3.745 122.521 118.700 0.127 0.000 2.895 104 N HA 0.220 4.960 4.740 -0.000 0.000 0.277 104 N C -1.209 174.362 175.510 0.102 0.000 1.185 104 N CA 0.253 53.354 53.050 0.085 0.000 1.106 104 N CB -0.056 38.473 38.487 0.069 0.000 1.422 104 N HN 0.709 nan 8.380 nan 0.000 0.521 105 Y N -0.057 120.144 120.300 -0.165 0.000 2.513 105 Y HA 0.290 4.840 4.550 -0.000 0.000 0.340 105 Y C -0.267 175.409 175.900 -0.373 0.000 1.055 105 Y CA -1.263 56.657 58.100 -0.300 0.000 1.020 105 Y CB 1.407 39.579 38.460 -0.479 0.000 1.301 105 Y HN 0.195 nan 8.280 nan 0.000 0.453 106 S N 1.705 116.972 115.700 -0.722 0.000 2.901 106 S HA 0.196 4.665 4.470 -0.000 0.000 0.248 106 S C -0.802 173.485 174.600 -0.521 0.000 1.021 106 S CA -0.651 57.259 58.200 -0.483 0.000 1.090 106 S CB -0.388 62.646 63.200 -0.276 0.000 1.039 106 S HN 0.694 nan 8.310 nan 0.000 0.514 107 D N 1.769 121.699 120.400 -0.784 0.000 2.472 107 D HA 0.433 5.073 4.640 -0.000 0.000 0.237 107 D C 1.485 177.696 176.300 -0.148 0.000 1.141 107 D CA 0.586 54.315 54.000 -0.451 0.000 0.875 107 D CB 0.883 41.502 40.800 -0.301 0.000 1.192 107 D HN 0.302 nan 8.370 nan 0.000 0.450 108 A N 2.804 125.566 122.820 -0.096 0.000 1.986 108 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 108 A C 1.748 179.345 177.584 0.022 0.000 1.171 108 A CA 1.924 53.941 52.037 -0.034 0.000 0.640 108 A CB -0.546 18.438 19.000 -0.027 0.000 0.811 108 A HN 0.798 nan 8.150 nan 0.000 0.451 109 V N -5.387 114.564 119.914 0.060 0.000 3.276 109 V HA 0.251 4.370 4.120 -0.000 0.000 0.319 109 V C 1.509 177.669 176.094 0.110 0.000 1.427 109 V CA -0.000 62.344 62.300 0.075 0.000 1.102 109 V CB -1.283 30.580 31.823 0.066 0.000 1.020 109 V HN 0.341 nan 8.190 nan 0.000 0.456 110 Y N 3.898 124.184 120.300 -0.022 0.000 2.181 110 Y HA -0.229 4.320 4.550 -0.000 0.000 0.284 110 Y C 2.025 177.923 175.900 -0.004 0.000 1.179 110 Y CA 2.391 60.481 58.100 -0.016 0.000 1.179 110 Y CB 0.082 38.534 38.460 -0.014 0.000 0.973 110 Y HN 0.669 nan 8.280 nan 0.000 0.519 111 D N -1.584 118.852 120.400 0.060 0.000 2.395 111 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 111 D C 1.014 177.304 176.300 -0.018 0.000 1.146 111 D CA 0.114 54.106 54.000 -0.014 0.000 0.830 111 D CB -0.270 40.551 40.800 0.034 0.000 0.958 111 D HN 0.350 nan 8.370 nan 0.000 0.501 112 R N -0.256 120.237 120.500 -0.012 0.000 2.539 112 R HA 0.217 4.557 4.340 -0.000 0.000 0.342 112 R C 0.207 176.509 176.300 0.003 0.000 0.941 112 R CA -0.041 56.059 56.100 0.001 0.000 1.146 112 R CB 1.611 31.921 30.300 0.017 0.000 1.541 112 R HN 0.158 nan 8.270 nan 0.000 0.525 113 V N -4.235 115.672 119.914 -0.011 0.000 3.105 113 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 113 V C 0.905 176.992 176.094 -0.012 0.000 1.282 113 V CA -0.246 62.058 62.300 0.006 0.000 1.065 113 V CB 0.759 32.599 31.823 0.028 0.000 1.136 113 V HN 0.271 nan 8.190 nan 0.000 0.469 114 G N 0.875 109.684 108.800 0.014 0.000 2.634 114 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.309 114 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.309 114 G C 0.682 175.598 174.900 0.027 0.000 1.265 114 G CA 1.039 46.149 45.100 0.017 0.000 0.998 114 G HN 1.049 nan 8.290 nan 0.000 0.551 115 N N 0.023 118.729 118.700 0.012 0.000 2.084 115 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 115 N C 2.405 177.919 175.510 0.008 0.000 1.030 115 N CA 1.573 54.640 53.050 0.029 0.000 0.849 115 N CB -0.230 38.273 38.487 0.027 0.000 1.012 115 N HN 0.552 nan 8.380 nan 0.000 0.423 116 I N 1.297 121.845 120.570 -0.035 0.000 2.394 116 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 116 I C 2.575 178.685 176.117 -0.011 0.000 1.136 116 I CA 1.002 62.280 61.300 -0.036 0.000 1.425 116 I CB -0.009 37.947 38.000 -0.073 0.000 1.079 116 I HN 0.187 nan 8.210 nan 0.000 0.425 117 Q N 0.589 120.387 119.800 -0.004 0.000 2.050 117 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 117 Q C 2.306 178.321 176.000 0.025 0.000 0.980 117 Q CA 2.043 57.854 55.803 0.013 0.000 0.840 117 Q CB -0.141 28.611 28.738 0.023 0.000 0.898 117 Q HN 0.494 nan 8.270 nan 0.000 0.424 118 M N -0.081 119.544 119.600 0.041 0.000 2.149 118 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 118 M C 2.338 178.654 176.300 0.028 0.000 1.064 118 M CA 1.422 56.750 55.300 0.047 0.000 1.102 118 M CB -0.037 32.612 32.600 0.082 0.000 1.369 118 M HN 0.184 nan 8.290 nan 0.000 0.408 119 S N -0.013 115.701 115.700 0.022 0.000 2.368 119 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 119 S C 1.831 176.438 174.600 0.011 0.000 1.030 119 S CA 1.124 59.333 58.200 0.016 0.000 0.999 119 S CB -0.246 62.960 63.200 0.010 0.000 0.844 119 S HN 0.440 nan 8.310 nan 0.000 0.459 120 R N 0.429 120.935 120.500 0.010 0.000 2.092 120 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 120 R C 2.152 178.457 176.300 0.009 0.000 1.119 120 R CA 1.085 57.190 56.100 0.008 0.000 0.970 120 R CB -0.403 29.901 30.300 0.007 0.000 0.864 120 R HN 0.402 nan 8.270 nan 0.000 0.440 121 I N 0.921 121.498 120.570 0.011 0.000 2.315 121 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 121 I C 1.741 177.862 176.117 0.006 0.000 1.117 121 I CA 1.144 62.450 61.300 0.010 0.000 1.404 121 I CB -0.142 37.865 38.000 0.012 0.000 1.071 121 I HN 0.120 nan 8.210 nan 0.000 0.419 122 L N 0.898 122.125 121.223 0.007 0.000 2.700 122 L HA 0.028 4.367 4.340 -0.000 0.000 0.240 122 L C 1.537 178.410 176.870 0.005 0.000 1.162 122 L CA 0.661 55.504 54.840 0.005 0.000 0.874 122 L CB -0.798 41.265 42.059 0.005 0.000 1.001 122 L HN 0.539 nan 8.230 nan 0.000 0.447 123 G N -0.442 108.361 108.800 0.005 0.000 2.143 123 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 123 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 123 G C 0.384 175.287 174.900 0.005 0.000 0.981 123 G CA 0.022 45.124 45.100 0.004 0.000 0.665 123 G HN 0.539 nan 8.290 nan 0.000 0.528 124 A N -0.151 122.673 122.820 0.008 0.000 2.371 124 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 124 A C 0.282 177.871 177.584 0.008 0.000 1.089 124 A CA 0.546 52.589 52.037 0.010 0.000 0.794 124 A CB 0.508 19.517 19.000 0.014 0.000 1.029 124 A HN 0.547 nan 8.150 nan 0.000 0.488 125 D N 1.748 122.153 120.400 0.008 0.000 2.380 125 D HA 0.358 4.998 4.640 -0.000 0.000 0.230 125 D C -0.767 175.538 176.300 0.009 0.000 1.154 125 D CA 0.005 54.009 54.000 0.006 0.000 0.859 125 D CB 0.565 41.366 40.800 0.002 0.000 1.045 125 D HN 0.104 nan 8.370 nan 0.000 0.495 126 V N 6.141 126.060 119.914 0.008 0.000 2.334 126 V HA 0.316 4.435 4.120 -0.000 0.000 0.267 126 V C 0.588 176.688 176.094 0.009 0.000 1.040 126 V CA -0.551 61.753 62.300 0.008 0.000 0.866 126 V CB 0.435 32.259 31.823 0.002 0.000 1.019 126 V HN 0.386 nan 8.190 nan 0.000 0.468 127 R N 5.455 125.964 120.500 0.014 0.000 2.215 127 R HA 0.540 4.880 4.340 -0.000 0.000 0.336 127 R C -0.925 175.387 176.300 0.021 0.000 0.996 127 R CA -0.514 55.597 56.100 0.018 0.000 0.847 127 R CB 1.112 31.426 30.300 0.023 0.000 1.127 127 R HN 0.592 nan 8.270 nan 0.000 0.465 128 L N 4.638 125.873 121.223 0.019 0.000 2.278 128 L HA 0.227 4.567 4.340 -0.000 0.000 0.287 128 L C 0.872 177.763 176.870 0.034 0.000 1.072 128 L CA -0.712 54.141 54.840 0.022 0.000 0.819 128 L CB 0.857 42.928 42.059 0.021 0.000 1.176 128 L HN 0.404 nan 8.230 nan 0.000 0.435 140 S N 4.257 120.035 115.700 0.130 0.000 2.429 140 S HA -0.238 4.232 4.470 -0.000 0.000 0.263 140 S C 1.472 176.197 174.600 0.207 0.000 1.084 140 S CA 2.188 60.484 58.200 0.160 0.000 1.284 140 S CB -0.464 62.852 63.200 0.193 0.000 1.192 140 S HN 0.677 nan 8.310 nan 0.000 0.436 141 W N 1.411 122.744 121.300 0.054 0.000 2.335 141 W HA -0.196 4.464 4.660 -0.000 0.000 0.311 141 W C 2.367 178.904 176.519 0.031 0.000 1.213 141 W CA 2.093 59.466 57.345 0.047 0.000 1.274 141 W CB -0.622 28.872 29.460 0.055 0.000 1.148 141 W HN 0.517 nan 8.180 nan 0.000 0.498 142 E N 1.031 121.257 120.200 0.043 0.000 2.077 142 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 142 E C 1.530 178.058 176.600 -0.120 0.000 0.989 142 E CA 2.159 58.498 56.400 -0.101 0.000 0.800 142 E CB -0.652 29.061 29.700 0.022 0.000 0.746 142 E HN 0.130 nan 8.360 nan 0.000 0.452 143 D N -0.102 120.270 120.400 -0.047 0.000 2.116 143 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 143 D C 1.765 178.012 176.300 -0.088 0.000 0.998 143 D CA 1.949 55.922 54.000 -0.044 0.000 0.836 143 D CB -0.548 40.249 40.800 -0.004 0.000 0.951 143 D HN 0.306 nan 8.370 nan 0.000 0.449 144 A N 0.535 123.285 122.820 -0.116 0.000 1.859 144 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 144 A C 2.354 179.813 177.584 -0.208 0.000 1.198 144 A CA 1.531 53.477 52.037 -0.151 0.000 0.629 144 A CB -1.080 17.812 19.000 -0.180 0.000 0.830 144 A HN 0.253 nan 8.150 nan 0.000 0.446 145 L N -0.974 120.045 121.223 -0.341 0.000 1.990 145 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 145 L C 3.210 179.977 176.870 -0.172 0.000 1.072 145 L CA 2.221 56.876 54.840 -0.307 0.000 0.755 145 L CB -1.279 40.532 42.059 -0.412 0.000 0.889 145 L HN 0.665 nan 8.230 nan 0.000 0.432 146 E N 0.593 120.708 120.200 -0.141 0.000 2.049 146 E HA -0.317 4.033 4.350 -0.000 0.000 0.198 146 E C 2.231 178.790 176.600 -0.068 0.000 1.007 146 E CA 2.163 58.513 56.400 -0.085 0.000 0.809 146 E CB -1.234 28.428 29.700 -0.063 0.000 0.749 146 E HN 0.691 nan 8.360 nan 0.000 0.450 147 S N 0.132 115.790 115.700 -0.069 0.000 2.374 147 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 147 S C 2.247 176.818 174.600 -0.048 0.000 1.037 147 S CA 1.946 60.116 58.200 -0.050 0.000 1.024 147 S CB -0.802 62.371 63.200 -0.046 0.000 0.861 147 S HN 0.485 nan 8.310 nan 0.000 0.456 148 V N 2.673 122.550 119.914 -0.063 0.000 2.237 148 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 148 V C 2.932 179.003 176.094 -0.038 0.000 1.046 148 V CA 2.268 64.538 62.300 -0.050 0.000 1.007 148 V CB -1.026 30.761 31.823 -0.060 0.000 0.638 148 V HN 0.462 nan 8.190 nan 0.000 0.445 149 R N 0.580 121.054 120.500 -0.043 0.000 2.143 149 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 149 R C 2.440 178.725 176.300 -0.024 0.000 1.126 149 R CA 1.953 58.034 56.100 -0.031 0.000 0.927 149 R CB -1.065 29.214 30.300 -0.034 0.000 0.860 149 R HN 0.532 nan 8.270 nan 0.000 0.433 150 A N 0.977 123.781 122.820 -0.027 0.000 1.997 150 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 150 A C 2.252 179.826 177.584 -0.017 0.000 1.172 150 A CA 1.954 53.979 52.037 -0.020 0.000 0.645 150 A CB -0.686 18.301 19.000 -0.022 0.000 0.813 150 A HN 0.504 nan 8.150 nan 0.000 0.454 151 A N -2.321 120.488 122.820 -0.019 0.000 2.208 151 A HA 0.415 4.735 4.320 -0.000 0.000 0.209 151 A C 1.734 179.310 177.584 -0.013 0.000 1.161 151 A CA 1.240 53.268 52.037 -0.015 0.000 0.782 151 A CB -0.671 18.319 19.000 -0.017 0.000 0.816 151 A HN 1.950 nan 8.150 nan 0.000 0.477 152 G N -2.419 106.373 108.800 -0.013 0.000 2.138 152 G HA2 0.124 4.084 3.960 -0.000 0.000 0.193 152 G HA3 0.124 4.084 3.960 -0.000 0.000 0.193 152 G C 0.453 175.347 174.900 -0.010 0.000 0.998 152 G CA 0.053 45.147 45.100 -0.010 0.000 0.668 152 G HN 1.352 nan 8.290 nan 0.000 0.516 153 G N -0.766 108.027 108.800 -0.012 0.000 2.568 153 G HA2 0.653 4.613 3.960 -0.000 0.000 0.313 153 G HA3 0.653 4.613 3.960 -0.000 0.000 0.313 153 G C -0.637 174.259 174.900 -0.007 0.000 1.227 153 G CA -0.577 44.517 45.100 -0.009 0.000 0.979 153 G HN 0.375 nan 8.290 nan 0.000 0.486 154 K N 1.713 122.114 120.400 0.003 0.000 2.404 154 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 154 K C -2.472 174.146 176.600 0.029 0.000 1.026 154 K CA -1.901 54.395 56.287 0.015 0.000 0.951 154 K CB 1.914 34.428 32.500 0.024 0.000 1.203 154 K HN 0.251 nan 8.250 nan 0.000 0.446 155 P HA 0.020 nan 4.420 nan 0.000 0.285 155 P C -1.451 175.899 177.300 0.083 0.000 1.259 155 P CA -0.366 62.747 63.100 0.022 0.000 0.794 155 P CB 0.613 32.279 31.700 -0.056 0.000 0.940 156 Y N 3.106 123.404 120.300 -0.004 0.000 2.335 156 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 156 Y C -0.161 175.784 175.900 0.074 0.000 0.987 156 Y CA -0.700 57.425 58.100 0.041 0.000 1.140 156 Y CB 0.957 39.442 38.460 0.042 0.000 1.173 156 Y HN 0.490 nan 8.280 nan 0.000 0.486 157 A N 7.899 130.561 122.820 -0.264 0.000 2.354 157 A HA 0.534 4.854 4.320 -0.000 0.000 0.281 157 A C -0.726 176.920 177.584 0.104 0.000 1.174 157 A CA -0.370 51.668 52.037 0.002 0.000 0.828 157 A CB -0.437 18.620 19.000 0.094 0.000 1.099 157 A HN 0.777 nan 8.150 nan 0.000 0.516 158 I N 5.754 126.564 120.570 0.400 0.000 2.437 158 I HA 0.277 4.446 4.170 -0.000 0.000 0.279 158 I C -2.126 174.114 176.117 0.205 0.000 1.028 158 I CA -2.118 59.345 61.300 0.272 0.000 1.142 158 I CB 2.046 40.186 38.000 0.233 0.000 1.266 158 I HN 0.516 nan 8.210 nan 0.000 0.461 159 P HA 0.066 nan 4.420 nan 0.000 0.271 159 P C -0.101 177.094 177.300 -0.175 0.000 1.233 159 P CA -0.245 62.681 63.100 -0.290 0.000 0.789 159 P CB 0.797 32.405 31.700 -0.154 0.000 0.951 160 A N 1.356 124.052 122.820 -0.206 0.000 2.598 160 A HA 0.289 4.609 4.320 -0.000 0.000 0.239 160 A C 1.646 179.237 177.584 0.012 0.000 1.032 160 A CA 0.892 52.930 52.037 0.000 0.000 0.760 160 A CB -1.741 17.354 19.000 0.158 0.000 0.946 160 A HN 0.933 nan 8.150 nan 0.000 0.512 161 G N 0.994 109.821 108.800 0.045 0.000 2.200 161 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 161 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 161 G C 1.042 175.943 174.900 0.002 0.000 0.993 161 G CA 0.815 45.924 45.100 0.015 0.000 0.701 161 G HN 2.119 nan 8.290 nan 0.000 0.524 162 C N -1.912 117.393 119.300 0.008 0.000 4.570 162 C HA -0.297 4.163 4.460 -0.000 0.000 0.280 162 C C 2.809 177.812 174.990 0.021 0.000 1.622 162 C CA 1.572 60.594 59.018 0.007 0.000 1.837 162 C CB -2.293 25.450 27.740 0.004 0.000 1.869 162 C HN 0.849 nan 8.230 nan 0.000 0.686 163 S N 0.004 115.706 115.700 0.002 0.000 2.354 163 S HA -0.186 4.284 4.470 -0.000 0.000 0.219 163 S C 0.761 175.371 174.600 0.016 0.000 1.035 163 S CA 1.925 60.122 58.200 -0.004 0.000 1.037 163 S CB -0.223 62.954 63.200 -0.038 0.000 0.956 163 S HN 0.782 nan 8.310 nan 0.000 0.428 164 D N 1.559 121.959 120.400 0.000 0.000 2.608 164 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 164 D C -0.371 175.964 176.300 0.059 0.000 1.123 164 D CA 0.158 54.157 54.000 -0.001 0.000 1.030 164 D CB -0.379 40.392 40.800 -0.049 0.000 1.093 164 D HN 0.279 nan 8.370 nan 0.000 0.497 165 H N 1.383 120.437 119.070 -0.026 0.000 3.029 165 H HA 0.220 4.775 4.556 -0.000 0.000 0.358 165 H C -2.193 173.131 175.328 -0.006 0.000 1.129 165 H CA -1.515 54.529 56.048 -0.008 0.000 1.230 165 H CB 2.084 31.854 29.762 0.013 0.000 1.827 165 H HN -0.023 nan 8.280 nan 0.000 0.530 166 P HA -0.145 nan 4.420 nan 0.000 0.218 166 P C 1.301 178.671 177.300 0.118 0.000 1.152 166 P CA 1.524 64.617 63.100 -0.013 0.000 0.857 166 P CB 0.315 31.953 31.700 -0.104 0.000 0.787 167 L N -2.942 118.529 121.223 0.413 0.000 2.585 167 L HA 0.247 4.587 4.340 -0.000 0.000 0.226 167 L C 2.414 179.318 176.870 0.056 0.000 1.113 167 L CA 0.524 55.450 54.840 0.143 0.000 0.876 167 L CB -1.106 41.075 42.059 0.203 0.000 1.072 167 L HN -0.009 nan 8.230 nan 0.000 0.468 168 G N 0.840 109.718 108.800 0.130 0.000 2.532 168 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.222 168 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.222 168 G C 1.403 176.311 174.900 0.013 0.000 1.102 168 G CA 0.936 46.064 45.100 0.046 0.000 0.742 168 G HN 0.508 nan 8.290 nan 0.000 0.577 169 G N -0.179 108.603 108.800 -0.030 0.000 3.020 169 G HA2 0.255 4.215 3.960 -0.000 0.000 0.217 169 G HA3 0.255 4.215 3.960 -0.000 0.000 0.217 169 G C 1.566 176.389 174.900 -0.128 0.000 1.144 169 G CA -0.003 45.068 45.100 -0.049 0.000 0.760 169 G HN 0.402 nan 8.290 nan 0.000 0.548 170 L N 0.833 121.892 121.223 -0.273 0.000 2.056 170 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 170 L C 3.093 179.621 176.870 -0.570 0.000 1.078 170 L CA 1.003 55.511 54.840 -0.553 0.000 0.749 170 L CB -0.771 40.719 42.059 -0.949 0.000 0.901 170 L HN 0.226 nan 8.230 nan 0.000 0.433 171 G N 0.557 109.154 108.800 -0.338 0.000 2.574 171 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.220 171 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.220 171 G C 1.288 176.034 174.900 -0.256 0.000 1.173 171 G CA 1.102 46.114 45.100 -0.148 0.000 0.772 171 G HN 0.283 nan 8.290 nan 0.000 0.585 172 F N 0.083 119.988 119.950 -0.076 0.000 2.780 172 F HA 0.186 4.713 4.527 -0.000 0.000 0.299 172 F C 2.468 178.245 175.800 -0.038 0.000 1.146 172 F CA -0.177 57.804 58.000 -0.032 0.000 1.428 172 F CB 0.264 39.187 39.000 -0.128 0.000 1.115 172 F HN -0.027 nan 8.300 nan 0.000 0.583 173 V N -0.327 119.569 119.914 -0.031 0.000 2.379 173 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 173 V C 2.663 178.694 176.094 -0.104 0.000 1.044 173 V CA 2.035 64.286 62.300 -0.082 0.000 1.036 173 V CB -1.249 30.491 31.823 -0.138 0.000 0.664 173 V HN 0.425 nan 8.190 nan 0.000 0.453 174 G N -0.750 107.973 108.800 -0.128 0.000 2.450 174 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.220 174 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.220 174 G C 1.552 176.403 174.900 -0.082 0.000 1.130 174 G CA 1.001 46.050 45.100 -0.085 0.000 0.760 174 G HN 0.500 nan 8.290 nan 0.000 0.557 175 F N 2.444 122.237 119.950 -0.262 0.000 2.095 175 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 175 F C 2.736 178.412 175.800 -0.207 0.000 1.104 175 F CA 1.626 59.491 58.000 -0.225 0.000 1.232 175 F CB -0.266 38.626 39.000 -0.180 0.000 0.987 175 F HN 0.218 nan 8.300 nan 0.000 0.475 176 A N -0.430 122.287 122.820 -0.171 0.000 1.930 176 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 176 A C 2.029 179.371 177.584 -0.403 0.000 1.175 176 A CA 1.656 53.261 52.037 -0.719 0.000 0.627 176 A CB -0.868 17.346 19.000 -1.311 0.000 0.815 176 A HN 0.484 nan 8.150 nan 0.000 0.443 177 E N 0.010 120.059 120.200 -0.252 0.000 2.038 177 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 177 E C 1.977 178.490 176.600 -0.145 0.000 1.000 177 E CA 1.694 58.002 56.400 -0.153 0.000 0.803 177 E CB -0.224 29.417 29.700 -0.098 0.000 0.750 177 E HN 0.716 nan 8.360 nan 0.000 0.448 178 E N -0.605 119.488 120.200 -0.180 0.000 2.085 178 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 178 E C 1.991 178.478 176.600 -0.189 0.000 0.994 178 E CA 1.452 57.742 56.400 -0.182 0.000 0.801 178 E CB 0.056 29.616 29.700 -0.233 0.000 0.743 178 E HN 0.150 nan 8.360 nan 0.000 0.453 179 V N 1.007 120.772 119.914 -0.249 0.000 2.407 179 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 179 V C 2.388 178.479 176.094 -0.006 0.000 1.055 179 V CA 2.052 64.282 62.300 -0.117 0.000 1.049 179 V CB -0.503 31.314 31.823 -0.011 0.000 0.662 179 V HN 0.261 nan 8.190 nan 0.000 0.455 180 R N 0.050 120.538 120.500 -0.020 0.000 2.075 180 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 180 R C 2.482 178.748 176.300 -0.057 0.000 1.126 180 R CA 1.370 57.463 56.100 -0.012 0.000 0.963 180 R CB -0.603 29.692 30.300 -0.009 0.000 0.858 180 R HN 0.526 nan 8.270 nan 0.000 0.435 181 A N 1.433 124.212 122.820 -0.068 0.000 1.883 181 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 181 A C 2.065 179.597 177.584 -0.087 0.000 1.186 181 A CA 1.386 53.380 52.037 -0.071 0.000 0.624 181 A CB -0.468 18.493 19.000 -0.066 0.000 0.822 181 A HN 0.341 nan 8.150 nan 0.000 0.444 182 Q N -0.673 119.074 119.800 -0.088 0.000 2.167 182 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 182 Q C 1.929 177.822 176.000 -0.179 0.000 0.970 182 Q CA 1.397 57.141 55.803 -0.097 0.000 0.855 182 Q CB -0.165 28.540 28.738 -0.055 0.000 0.911 182 Q HN 0.764 nan 8.270 nan 0.000 0.438 183 E N 0.683 120.769 120.200 -0.189 0.000 2.110 183 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 183 E C 1.975 178.361 176.600 -0.355 0.000 0.988 183 E CA 0.819 56.993 56.400 -0.378 0.000 0.804 183 E CB -0.095 29.450 29.700 -0.257 0.000 0.745 183 E HN 0.349 nan 8.360 nan 0.000 0.458 184 A N 1.882 124.581 122.820 -0.202 0.000 1.834 184 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 184 A C 1.941 179.427 177.584 -0.163 0.000 1.203 184 A CA 1.751 53.697 52.037 -0.151 0.000 0.621 184 A CB -0.719 18.224 19.000 -0.095 0.000 0.841 184 A HN 0.186 nan 8.150 nan 0.000 0.446 185 E N -0.273 119.842 120.200 -0.141 0.000 2.169 185 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 185 E C 1.738 178.250 176.600 -0.147 0.000 1.016 185 E CA 1.510 57.841 56.400 -0.115 0.000 0.817 185 E CB -0.434 29.212 29.700 -0.091 0.000 0.736 185 E HN 0.659 nan 8.360 nan 0.000 0.462 186 L N -0.768 120.286 121.223 -0.282 0.000 2.509 186 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 186 L C 1.455 178.151 176.870 -0.291 0.000 1.123 186 L CA 0.351 54.966 54.840 -0.376 0.000 0.856 186 L CB -0.080 41.448 42.059 -0.886 0.000 0.985 186 L HN 0.279 nan 8.230 nan 0.000 0.456 187 G N 1.145 109.799 108.800 -0.243 0.000 2.176 187 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 187 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 187 G C -0.004 174.907 174.900 0.018 0.000 1.024 187 G CA 0.539 45.595 45.100 -0.073 0.000 0.755 187 G HN 0.430 nan 8.290 nan 0.000 0.507 188 F N -2.925 116.922 119.950 -0.172 0.000 2.858 188 F HA 0.816 5.343 4.527 -0.000 0.000 0.319 188 F C -0.828 174.772 175.800 -0.332 0.000 1.166 188 F CA -1.949 55.918 58.000 -0.221 0.000 0.899 188 F CB 0.645 39.506 39.000 -0.232 0.000 1.332 188 F HN 0.048 nan 8.300 nan 0.000 0.461 189 K N 0.554 120.938 120.400 -0.028 0.000 2.395 189 K HA 0.645 4.965 4.320 -0.000 0.000 0.247 189 K C -1.874 174.612 176.600 -0.190 0.000 0.973 189 K CA -0.792 55.370 56.287 -0.208 0.000 0.828 189 K CB 2.349 34.803 32.500 -0.076 0.000 1.272 189 K HN 0.445 nan 8.250 nan 0.000 0.439 190 F N 1.217 121.188 119.950 0.035 0.000 2.385 190 F HA 0.144 4.670 4.527 -0.000 0.000 0.336 190 F C 1.357 177.107 175.800 -0.084 0.000 1.100 190 F CA -0.268 57.729 58.000 -0.005 0.000 1.116 190 F CB 0.837 39.811 39.000 -0.044 0.000 1.166 190 F HN 0.548 nan 8.300 nan 0.000 0.511 191 D N 1.074 121.524 120.400 0.083 0.000 2.240 191 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 191 D C -0.390 175.553 176.300 -0.596 0.000 0.963 191 D CA 1.381 55.242 54.000 -0.231 0.000 0.863 191 D CB 0.249 40.976 40.800 -0.121 0.000 0.973 191 D HN 0.341 nan 8.370 nan 0.000 0.501 192 Y N -0.730 119.570 120.300 0.001 0.000 2.588 192 Y HA 0.430 4.979 4.550 -0.000 0.000 0.343 192 Y C -0.432 175.431 175.900 -0.063 0.000 1.065 192 Y CA -1.093 56.987 58.100 -0.034 0.000 1.038 192 Y CB 2.067 40.529 38.460 0.003 0.000 1.297 192 Y HN -0.429 nan 8.280 nan 0.000 0.467 193 V N 2.761 122.733 119.914 0.097 0.000 2.531 193 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 193 V C -0.846 175.301 176.094 0.088 0.000 1.034 193 V CA -0.865 61.464 62.300 0.047 0.000 0.865 193 V CB 1.763 33.587 31.823 0.001 0.000 0.995 193 V HN 0.560 nan 8.190 nan 0.000 0.424 194 V N 5.673 125.635 119.914 0.080 0.000 2.427 194 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 194 V C -0.240 175.788 176.094 -0.109 0.000 1.034 194 V CA -0.338 62.004 62.300 0.071 0.000 0.893 194 V CB 1.792 33.740 31.823 0.209 0.000 0.982 194 V HN 0.616 nan 8.190 nan 0.000 0.452 195 V N 5.578 125.424 119.914 -0.113 0.000 2.932 195 V HA 0.468 4.588 4.120 -0.000 0.000 0.307 195 V C -0.634 175.374 176.094 -0.144 0.000 1.147 195 V CA -0.626 61.543 62.300 -0.217 0.000 0.951 195 V CB 2.056 33.735 31.823 -0.240 0.000 1.031 195 V HN 1.060 nan 8.190 nan 0.000 0.426 196 C N 5.376 124.583 119.300 -0.155 0.000 2.435 196 C HA 0.819 5.279 4.460 -0.000 0.000 0.375 196 C C 0.488 175.447 174.990 -0.052 0.000 1.281 196 C CA 0.123 59.116 59.018 -0.042 0.000 1.963 196 C CB -0.155 27.608 27.740 0.040 0.000 2.490 196 C HN 0.968 nan 8.230 nan 0.000 0.557 197 S N 3.752 119.455 115.700 0.004 0.000 2.521 197 S HA 0.683 5.153 4.470 -0.000 0.000 0.295 197 S C 0.162 174.790 174.600 0.047 0.000 1.098 197 S CA -0.627 57.562 58.200 -0.018 0.000 0.999 197 S CB 1.923 65.095 63.200 -0.046 0.000 1.034 197 S HN 0.721 nan 8.310 nan 0.000 0.483 198 V N 1.440 121.376 119.914 0.036 0.000 3.629 198 V HA 0.017 4.137 4.120 -0.000 0.000 0.194 198 V C 2.133 178.205 176.094 -0.037 0.000 1.343 198 V CA 0.694 63.025 62.300 0.052 0.000 1.292 198 V CB -0.281 31.678 31.823 0.227 0.000 1.287 198 V HN 0.899 nan 8.190 nan 0.000 0.554 199 T N -1.956 112.573 114.554 -0.042 0.000 3.081 199 T HA 0.364 4.713 4.350 -0.000 0.000 0.255 199 T C 1.536 176.190 174.700 -0.076 0.000 1.113 199 T CA 1.639 63.695 62.100 -0.074 0.000 1.082 199 T CB 0.847 69.681 68.868 -0.056 0.000 0.939 199 T HN 1.225 nan 8.240 nan 0.000 0.506 200 G N 1.368 110.120 108.800 -0.080 0.000 2.345 200 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.218 200 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.218 200 G C 1.380 176.223 174.900 -0.095 0.000 1.058 200 G CA 0.745 45.796 45.100 -0.082 0.000 0.632 200 G HN 1.166 nan 8.290 nan 0.000 0.508 201 S N 0.325 115.973 115.700 -0.087 0.000 2.447 201 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 201 S C 2.086 176.604 174.600 -0.136 0.000 1.006 201 S CA 2.383 60.537 58.200 -0.075 0.000 0.957 201 S CB -0.509 62.673 63.200 -0.030 0.000 0.773 201 S HN 0.634 nan 8.310 nan 0.000 0.507 202 T N 1.857 116.244 114.554 -0.279 0.000 2.737 202 T HA -0.080 4.269 4.350 -0.000 0.000 0.265 202 T C 1.913 176.303 174.700 -0.517 0.000 1.038 202 T CA 1.563 63.270 62.100 -0.654 0.000 1.144 202 T CB -0.396 67.972 68.868 -0.832 0.000 0.866 202 T HN 0.608 nan 8.240 nan 0.000 0.434 203 Q N 0.370 119.982 119.800 -0.312 0.000 2.123 203 Q HA -0.004 4.336 4.340 -0.000 0.000 0.199 203 Q C 2.481 178.431 176.000 -0.083 0.000 0.966 203 Q CA 1.151 56.843 55.803 -0.186 0.000 0.845 203 Q CB -0.244 28.422 28.738 -0.121 0.000 0.907 203 Q HN 0.515 nan 8.270 nan 0.000 0.439 204 A N 0.575 123.351 122.820 -0.074 0.000 1.883 204 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 204 A C 2.268 179.852 177.584 -0.000 0.000 1.186 204 A CA 1.729 53.749 52.037 -0.027 0.000 0.624 204 A CB -1.489 17.492 19.000 -0.033 0.000 0.822 204 A HN 0.593 nan 8.150 nan 0.000 0.444 205 G N -0.604 108.198 108.800 0.004 0.000 2.476 205 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 205 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 205 G C 1.667 176.615 174.900 0.081 0.000 1.164 205 G CA 1.375 46.506 45.100 0.052 0.000 0.768 205 G HN 0.481 nan 8.290 nan 0.000 0.560 206 M N -0.178 119.486 119.600 0.107 0.000 2.086 206 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 206 M C 2.733 179.188 176.300 0.259 0.000 1.067 206 M CA 0.923 56.341 55.300 0.198 0.000 1.116 206 M CB -0.480 32.238 32.600 0.197 0.000 1.348 206 M HN 0.108 nan 8.290 nan 0.000 0.407 207 V N 0.109 120.126 119.914 0.171 0.000 2.282 207 V HA -0.257 3.862 4.120 -0.000 0.000 0.249 207 V C 2.350 178.526 176.094 0.137 0.000 1.057 207 V CA 1.814 64.210 62.300 0.160 0.000 1.032 207 V CB -0.580 31.291 31.823 0.081 0.000 0.645 207 V HN 0.287 nan 8.190 nan 0.000 0.447 208 V N 0.549 120.508 119.914 0.075 0.000 2.307 208 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 208 V C 2.637 178.746 176.094 0.025 0.000 1.045 208 V CA 2.178 64.503 62.300 0.042 0.000 1.024 208 V CB -1.406 30.421 31.823 0.007 0.000 0.651 208 V HN 0.616 nan 8.190 nan 0.000 0.449 209 G N -1.131 107.653 108.800 -0.027 0.000 2.448 209 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 209 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 209 G C 1.314 176.117 174.900 -0.160 0.000 1.127 209 G CA 0.655 45.670 45.100 -0.141 0.000 0.766 209 G HN 0.494 nan 8.290 nan 0.000 0.552 210 F N 0.824 120.821 119.950 0.077 0.000 2.754 210 F HA 0.419 4.946 4.527 -0.000 0.000 0.297 210 F C 2.620 178.447 175.800 0.045 0.000 1.122 210 F CA -0.158 57.882 58.000 0.068 0.000 1.400 210 F CB 0.052 39.103 39.000 0.085 0.000 1.117 210 F HN 0.199 nan 8.300 nan 0.000 0.587 211 A N 0.367 123.306 122.820 0.198 0.000 1.898 211 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 211 A C 2.456 180.098 177.584 0.097 0.000 1.181 211 A CA 1.546 53.657 52.037 0.123 0.000 0.620 211 A CB -1.208 17.843 19.000 0.084 0.000 0.819 211 A HN 0.238 nan 8.150 nan 0.000 0.442 212 A N 0.523 123.390 122.820 0.078 0.000 2.093 212 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 212 A C 1.371 178.993 177.584 0.063 0.000 1.162 212 A CA 2.217 54.286 52.037 0.053 0.000 0.655 212 A CB -0.595 18.419 19.000 0.024 0.000 0.805 212 A HN 0.744 nan 8.150 nan 0.000 0.461 213 D N -4.521 115.940 120.400 0.101 0.000 2.527 213 D HA 0.355 4.994 4.640 -0.000 0.000 0.224 213 D C 0.823 177.175 176.300 0.087 0.000 1.217 213 D CA 0.594 54.651 54.000 0.094 0.000 0.819 213 D CB -0.581 40.291 40.800 0.120 0.000 1.061 213 D HN 0.785 nan 8.370 nan 0.000 0.515 214 G N 1.024 109.877 108.800 0.089 0.000 2.182 214 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 214 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 214 G C 0.665 175.595 174.900 0.051 0.000 1.042 214 G CA 0.069 45.207 45.100 0.064 0.000 0.775 214 G HN 0.414 nan 8.290 nan 0.000 0.501 215 R N -0.728 119.820 120.500 0.081 0.000 2.565 215 R HA 0.513 4.852 4.340 -0.000 0.000 0.347 215 R C 2.456 178.764 176.300 0.013 0.000 1.010 215 R CA 0.529 56.629 56.100 -0.001 0.000 1.126 215 R CB 0.150 30.403 30.300 -0.078 0.000 1.331 215 R HN 0.434 nan 8.270 nan 0.000 0.552 216 A N 2.517 125.397 122.820 0.100 0.000 1.870 216 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 216 A C 1.638 179.259 177.584 0.063 0.000 1.224 216 A CA 2.258 54.365 52.037 0.116 0.000 0.650 216 A CB -0.576 18.484 19.000 0.101 0.000 0.836 216 A HN 0.472 nan 8.150 nan 0.000 0.454 217 D N -0.655 119.775 120.400 0.049 0.000 2.400 217 D HA -0.119 4.521 4.640 -0.000 0.000 0.242 217 D C 1.343 177.681 176.300 0.063 0.000 1.077 217 D CA 0.630 54.662 54.000 0.054 0.000 0.943 217 D CB -0.459 40.372 40.800 0.052 0.000 0.882 217 D HN 0.611 nan 8.370 nan 0.000 0.529 218 R N -0.458 120.048 120.500 0.009 0.000 2.365 218 R HA 0.182 4.521 4.340 -0.000 0.000 0.223 218 R C 0.159 176.481 176.300 0.036 0.000 0.899 218 R CA -0.157 55.941 56.100 -0.003 0.000 1.059 218 R CB 1.147 31.311 30.300 -0.227 0.000 1.086 218 R HN 0.036 nan 8.270 nan 0.000 0.522 219 V N 3.076 122.993 119.914 0.005 0.000 2.352 219 V HA 0.098 4.218 4.120 -0.000 0.000 0.253 219 V C 0.004 176.141 176.094 0.072 0.000 1.083 219 V CA -0.117 62.196 62.300 0.022 0.000 0.993 219 V CB 0.231 32.093 31.823 0.064 0.000 1.111 219 V HN 0.100 nan 8.190 nan 0.000 0.490 220 I N 5.049 125.687 120.570 0.113 0.000 2.329 220 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 220 I C 1.281 177.434 176.117 0.060 0.000 1.109 220 I CA 0.781 62.148 61.300 0.113 0.000 1.297 220 I CB 0.633 38.734 38.000 0.169 0.000 1.433 220 I HN 0.572 nan 8.210 nan 0.000 0.509 221 G N 5.320 114.143 108.800 0.039 0.000 2.467 221 G HA2 0.493 4.453 3.960 -0.000 0.000 0.257 221 G HA3 0.493 4.453 3.960 -0.000 0.000 0.257 221 G C -0.616 174.308 174.900 0.041 0.000 1.227 221 G CA -0.290 44.819 45.100 0.015 0.000 0.835 221 G HN 0.354 nan 8.290 nan 0.000 0.556 222 V N 2.601 122.537 119.914 0.037 0.000 2.419 222 V HA 0.134 4.254 4.120 -0.000 0.000 0.287 222 V C -0.290 175.855 176.094 0.085 0.000 1.017 222 V CA -0.896 61.453 62.300 0.083 0.000 0.844 222 V CB 1.222 33.076 31.823 0.052 0.000 1.011 222 V HN 0.909 nan 8.190 nan 0.000 0.429 223 D N 4.121 124.575 120.400 0.090 0.000 2.455 223 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 223 D C 0.689 177.048 176.300 0.099 0.000 1.138 223 D CA 0.772 54.815 54.000 0.072 0.000 0.877 223 D CB 1.670 42.496 40.800 0.043 0.000 1.187 223 D HN 0.672 nan 8.370 nan 0.000 0.451 224 A N 2.404 125.290 122.820 0.111 0.000 2.628 224 A HA 0.143 4.463 4.320 -0.000 0.000 0.267 224 A C 1.531 179.214 177.584 0.165 0.000 1.159 224 A CA 0.380 52.497 52.037 0.133 0.000 0.972 224 A CB -0.221 18.881 19.000 0.170 0.000 1.211 224 A HN 0.496 nan 8.150 nan 0.000 0.576 225 S N -0.793 114.969 115.700 0.103 0.000 2.425 225 S HA 0.350 4.820 4.470 -0.000 0.000 0.225 225 S C 1.431 176.069 174.600 0.062 0.000 1.024 225 S CA 1.288 59.521 58.200 0.055 0.000 0.951 225 S CB -0.088 63.088 63.200 -0.041 0.000 0.796 225 S HN 2.055 nan 8.310 nan 0.000 0.498 226 A N 0.445 123.290 122.820 0.043 0.000 2.952 226 A HA -0.166 4.153 4.320 -0.000 0.000 0.252 226 A C 0.461 178.042 177.584 -0.004 0.000 1.323 226 A CA 1.279 53.329 52.037 0.023 0.000 0.957 226 A CB -2.329 16.697 19.000 0.044 0.000 1.130 226 A HN 0.600 nan 8.150 nan 0.000 0.799 227 K N -1.131 119.257 120.400 -0.019 0.000 3.301 227 K HA 0.230 4.550 4.320 -0.000 0.000 0.170 227 K C -1.985 174.591 176.600 -0.040 0.000 1.061 227 K CA -0.845 55.418 56.287 -0.039 0.000 0.807 227 K CB 1.598 34.060 32.500 -0.064 0.000 0.889 227 K HN 0.295 nan 8.250 nan 0.000 0.564 228 P HA -0.308 nan 4.420 nan 0.000 0.216 228 P C 1.283 178.565 177.300 -0.030 0.000 1.154 228 P CA 1.668 64.752 63.100 -0.026 0.000 0.865 228 P CB 0.378 32.063 31.700 -0.024 0.000 0.789 229 A N 0.233 123.033 122.820 -0.033 0.000 1.865 229 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 229 A C 2.584 180.145 177.584 -0.038 0.000 1.191 229 A CA 2.309 54.326 52.037 -0.033 0.000 0.623 229 A CB -1.736 17.245 19.000 -0.033 0.000 0.826 229 A HN 0.264 nan 8.150 nan 0.000 0.444 230 Q N -1.124 118.648 119.800 -0.047 0.000 1.993 230 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 230 Q C 2.169 178.133 176.000 -0.060 0.000 0.984 230 Q CA 2.309 58.077 55.803 -0.058 0.000 0.837 230 Q CB -0.393 28.300 28.738 -0.075 0.000 0.902 230 Q HN 0.606 nan 8.270 nan 0.000 0.423 231 T N 1.013 115.531 114.554 -0.061 0.000 2.665 231 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 231 T C 1.707 176.380 174.700 -0.044 0.000 1.035 231 T CA 1.692 63.758 62.100 -0.058 0.000 1.151 231 T CB -0.372 68.469 68.868 -0.045 0.000 0.862 231 T HN 0.360 nan 8.240 nan 0.000 0.438 232 R N 0.820 121.300 120.500 -0.034 0.000 2.127 232 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 232 R C 2.298 178.582 176.300 -0.027 0.000 1.134 232 R CA 1.785 57.870 56.100 -0.025 0.000 0.975 232 R CB -0.160 30.128 30.300 -0.020 0.000 0.865 232 R HN 0.290 nan 8.270 nan 0.000 0.447 233 E N 0.582 120.762 120.200 -0.033 0.000 2.107 233 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 233 E C 1.843 178.422 176.600 -0.035 0.000 0.982 233 E CA 1.390 57.772 56.400 -0.032 0.000 0.809 233 E CB 0.064 29.743 29.700 -0.035 0.000 0.756 233 E HN 0.455 nan 8.360 nan 0.000 0.459 234 Q N -0.295 119.478 119.800 -0.045 0.000 2.172 234 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 234 Q C 2.249 178.224 176.000 -0.042 0.000 0.964 234 Q CA 1.242 57.016 55.803 -0.048 0.000 0.855 234 Q CB -0.016 28.684 28.738 -0.063 0.000 0.918 234 Q HN 0.386 nan 8.270 nan 0.000 0.444 235 I N 0.339 120.885 120.570 -0.039 0.000 2.202 235 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 235 I C 2.164 178.267 176.117 -0.023 0.000 1.091 235 I CA 1.183 62.461 61.300 -0.036 0.000 1.368 235 I CB -0.466 37.514 38.000 -0.033 0.000 1.058 235 I HN 0.187 nan 8.210 nan 0.000 0.410 236 T N 0.670 115.212 114.554 -0.019 0.000 2.652 236 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 236 T C 1.936 176.628 174.700 -0.012 0.000 1.039 236 T CA 1.882 63.975 62.100 -0.011 0.000 1.153 236 T CB -0.394 68.467 68.868 -0.011 0.000 0.863 236 T HN 0.354 nan 8.240 nan 0.000 0.428 237 R N 0.998 121.487 120.500 -0.018 0.000 2.088 237 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 237 R C 2.474 178.763 176.300 -0.018 0.000 1.136 237 R CA 1.713 57.802 56.100 -0.018 0.000 0.926 237 R CB -0.692 29.594 30.300 -0.024 0.000 0.837 237 R HN 0.353 nan 8.270 nan 0.000 0.429 238 I N 1.371 121.928 120.570 -0.022 0.000 2.185 238 I HA -0.341 3.828 4.170 -0.000 0.000 0.246 238 I C 2.686 178.792 176.117 -0.019 0.000 1.088 238 I CA 1.579 62.866 61.300 -0.022 0.000 1.347 238 I CB -0.495 37.488 38.000 -0.027 0.000 1.041 238 I HN 0.480 nan 8.210 nan 0.000 0.415 239 A N 0.727 123.538 122.820 -0.016 0.000 1.877 239 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 239 A C 2.395 179.976 177.584 -0.004 0.000 1.186 239 A CA 1.648 53.680 52.037 -0.008 0.000 0.620 239 A CB -0.561 18.440 19.000 0.000 0.000 0.822 239 A HN 0.321 nan 8.150 nan 0.000 0.443 240 R N -0.406 120.093 120.500 -0.003 0.000 2.081 240 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 240 R C 2.471 178.771 176.300 -0.001 0.000 1.131 240 R CA 1.729 57.829 56.100 0.001 0.000 0.960 240 R CB -0.368 29.933 30.300 0.001 0.000 0.856 240 R HN 0.718 nan 8.270 nan 0.000 0.436 241 Q N -0.545 119.251 119.800 -0.006 0.000 2.170 241 Q HA -0.101 4.238 4.340 -0.000 0.000 0.203 241 Q C 1.718 177.711 176.000 -0.012 0.000 0.976 241 Q CA 1.631 57.430 55.803 -0.007 0.000 0.858 241 Q CB -0.018 28.713 28.738 -0.012 0.000 0.907 241 Q HN 0.295 nan 8.270 nan 0.000 0.433 242 T N 0.749 115.290 114.554 -0.022 0.000 2.894 242 T HA 0.017 4.367 4.350 -0.000 0.000 0.258 242 T C 1.982 176.665 174.700 -0.027 0.000 1.043 242 T CA 0.903 62.976 62.100 -0.044 0.000 1.141 242 T CB -0.164 68.671 68.868 -0.055 0.000 0.873 242 T HN 0.373 nan 8.240 nan 0.000 0.449 243 A N 1.429 124.244 122.820 -0.008 0.000 1.972 243 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 243 A C 2.152 179.747 177.584 0.019 0.000 1.169 243 A CA 1.879 53.920 52.037 0.007 0.000 0.635 243 A CB -0.519 18.488 19.000 0.013 0.000 0.810 243 A HN 0.616 nan 8.150 nan 0.000 0.446 244 E N -0.228 119.984 120.200 0.020 0.000 2.072 244 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 244 E C 2.027 178.660 176.600 0.056 0.000 0.982 244 E CA 1.279 57.699 56.400 0.033 0.000 0.803 244 E CB -0.140 29.576 29.700 0.027 0.000 0.755 244 E HN 0.598 nan 8.360 nan 0.000 0.453 245 K N 0.490 120.923 120.400 0.055 0.000 2.283 245 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 245 K C 1.545 178.270 176.600 0.208 0.000 1.048 245 K CA 1.243 57.603 56.287 0.122 0.000 0.948 245 K CB 0.254 32.782 32.500 0.046 0.000 0.742 245 K HN 0.208 nan 8.250 nan 0.000 0.458 246 V N -3.220 116.768 119.914 0.123 0.000 3.376 246 V HA 0.391 4.511 4.120 -0.000 0.000 0.313 246 V C 0.484 176.637 176.094 0.099 0.000 1.393 246 V CA 0.012 62.406 62.300 0.156 0.000 1.125 246 V CB -0.092 31.777 31.823 0.077 0.000 1.037 246 V HN 0.232 nan 8.190 nan 0.000 0.440 247 G N 1.263 110.112 108.800 0.081 0.000 2.314 247 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 247 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 247 G C -0.115 174.809 174.900 0.040 0.000 1.059 247 G CA 0.626 45.758 45.100 0.054 0.000 0.982 247 G HN 0.720 nan 8.290 nan 0.000 0.505 248 L N -0.567 120.677 121.223 0.035 0.000 2.461 248 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 248 L C 1.576 178.462 176.870 0.026 0.000 1.197 248 L CA -0.019 54.838 54.840 0.028 0.000 0.836 248 L CB 0.363 42.437 42.059 0.025 0.000 1.105 248 L HN 0.471 nan 8.230 nan 0.000 0.477 249 E N 3.488 123.703 120.200 0.025 0.000 2.502 249 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 249 E C -0.053 176.560 176.600 0.022 0.000 1.062 249 E CA 0.195 56.608 56.400 0.022 0.000 0.867 249 E CB 0.359 30.071 29.700 0.021 0.000 0.888 249 E HN 0.434 nan 8.360 nan 0.000 0.510 250 R N 1.727 122.241 120.500 0.023 0.000 2.803 250 R HA 0.130 4.470 4.340 -0.000 0.000 0.276 250 R C -0.797 175.516 176.300 0.022 0.000 0.978 250 R CA -0.646 55.467 56.100 0.023 0.000 0.939 250 R CB 1.397 31.712 30.300 0.026 0.000 1.179 250 R HN 0.091 nan 8.270 nan 0.000 0.472 251 D N 2.425 122.837 120.400 0.019 0.000 2.210 251 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 251 D C 0.130 176.441 176.300 0.019 0.000 1.062 251 D CA -0.410 53.601 54.000 0.017 0.000 0.891 251 D CB 1.277 42.086 40.800 0.014 0.000 1.186 251 D HN 0.153 nan 8.370 nan 0.000 0.432 252 I N 1.740 122.321 120.570 0.018 0.000 2.471 252 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 252 I C 0.759 176.886 176.117 0.016 0.000 1.079 252 I CA -0.199 61.113 61.300 0.020 0.000 1.398 252 I CB 0.386 38.397 38.000 0.019 0.000 1.403 252 I HN 0.372 nan 8.210 nan 0.000 0.530 253 M N 5.941 125.553 119.600 0.019 0.000 2.359 253 M HA 0.354 4.834 4.480 -0.000 0.000 0.322 253 M C 1.366 177.675 176.300 0.016 0.000 1.166 253 M CA -0.434 54.876 55.300 0.016 0.000 1.067 253 M CB 1.183 33.794 32.600 0.018 0.000 1.523 253 M HN 0.369 nan 8.290 nan 0.000 0.467 254 R N 0.761 121.268 120.500 0.011 0.000 2.152 254 R HA -0.076 4.263 4.340 -0.000 0.000 0.232 254 R C 1.773 178.081 176.300 0.014 0.000 1.117 254 R CA 1.482 57.587 56.100 0.010 0.000 0.981 254 R CB -0.349 29.954 30.300 0.005 0.000 0.870 254 R HN 0.835 nan 8.270 nan 0.000 0.451 255 A N 0.702 123.532 122.820 0.017 0.000 2.209 255 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 255 A C 0.996 178.598 177.584 0.029 0.000 1.158 255 A CA 1.044 53.095 52.037 0.022 0.000 0.742 255 A CB -0.004 19.008 19.000 0.021 0.000 0.790 255 A HN 0.128 nan 8.150 nan 0.000 0.472 256 D N -0.624 119.794 120.400 0.030 0.000 2.323 256 D HA 0.069 4.709 4.640 -0.000 0.000 0.209 256 D C 0.113 176.437 176.300 0.041 0.000 0.973 256 D CA 0.604 54.627 54.000 0.039 0.000 0.874 256 D CB 0.280 41.105 40.800 0.041 0.000 0.930 256 D HN 0.173 nan 8.370 nan 0.000 0.521 257 V N 1.967 121.899 119.914 0.030 0.000 2.350 257 V HA 0.210 4.330 4.120 -0.000 0.000 0.276 257 V C 0.137 176.246 176.094 0.026 0.000 1.028 257 V CA -0.592 61.724 62.300 0.025 0.000 0.860 257 V CB 1.905 33.736 31.823 0.013 0.000 0.990 257 V HN -0.239 nan 8.190 nan 0.000 0.453 258 V N 6.854 126.788 119.914 0.033 0.000 2.334 258 V HA 0.467 4.587 4.120 -0.000 0.000 0.281 258 V C -0.430 175.683 176.094 0.032 0.000 1.016 258 V CA -0.477 61.845 62.300 0.038 0.000 0.832 258 V CB 1.462 33.320 31.823 0.059 0.000 0.999 258 V HN 0.641 nan 8.190 nan 0.000 0.439 259 L N 4.565 125.802 121.223 0.024 0.000 2.388 259 L HA 0.565 4.904 4.340 -0.000 0.000 0.267 259 L C -0.329 176.560 176.870 0.031 0.000 0.995 259 L CA 0.016 54.871 54.840 0.025 0.000 0.864 259 L CB 1.327 43.392 42.059 0.010 0.000 1.216 259 L HN 0.631 nan 8.230 nan 0.000 0.430 260 D N 3.023 123.460 120.400 0.061 0.000 2.389 260 D HA 0.088 4.727 4.640 -0.000 0.000 0.247 260 D C 0.230 176.569 176.300 0.066 0.000 1.128 260 D CA 0.184 54.231 54.000 0.079 0.000 0.884 260 D CB 1.190 42.105 40.800 0.192 0.000 1.194 260 D HN 0.779 nan 8.370 nan 0.000 0.441 261 E N 2.267 122.454 120.200 -0.022 0.000 2.624 261 E HA 0.156 4.506 4.350 -0.000 0.000 0.210 261 E C 1.002 177.492 176.600 -0.183 0.000 0.997 261 E CA -0.317 56.049 56.400 -0.055 0.000 0.999 261 E CB 0.410 30.079 29.700 -0.052 0.000 1.040 261 E HN 0.290 nan 8.360 nan 0.000 0.469 262 R N 0.124 120.385 120.500 -0.399 0.000 2.276 262 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 262 R C 0.258 175.912 176.300 -1.077 0.000 1.017 262 R CA 0.809 56.426 56.100 -0.804 0.000 1.010 262 R CB 0.035 29.667 30.300 -1.113 0.000 0.900 262 R HN 0.176 nan 8.270 nan 0.000 0.469 263 F N -1.655 118.203 119.950 -0.155 0.000 2.683 263 F HA 0.376 4.903 4.527 -0.000 0.000 0.306 263 F C 1.520 177.276 175.800 -0.073 0.000 1.102 263 F CA -0.416 57.460 58.000 -0.207 0.000 1.244 263 F CB 0.443 39.237 39.000 -0.344 0.000 1.029 263 F HN -0.099 nan 8.300 nan 0.000 0.545 264 A N 0.493 123.336 122.820 0.039 0.000 2.072 264 A HA 0.337 4.657 4.320 -0.000 0.000 0.216 264 A C 1.789 179.392 177.584 0.032 0.000 1.156 264 A CA 0.605 52.673 52.037 0.052 0.000 0.701 264 A CB -0.937 18.084 19.000 0.034 0.000 0.816 264 A HN 0.297 nan 8.150 nan 0.000 0.458 265 G N -0.081 108.724 108.800 0.008 0.000 2.614 265 G HA2 0.335 4.295 3.960 -0.000 0.000 0.239 265 G HA3 0.335 4.295 3.960 -0.000 0.000 0.239 265 G C -1.170 173.737 174.900 0.011 0.000 1.240 265 G CA -0.240 44.863 45.100 0.005 0.000 0.842 265 G HN 0.204 nan 8.290 nan 0.000 0.584 266 P HA 0.127 nan 4.420 nan 0.000 0.252 266 P C 0.154 177.460 177.300 0.010 0.000 1.218 266 P CA 0.681 63.782 63.100 0.002 0.000 0.807 266 P CB 0.910 32.612 31.700 0.002 0.000 1.072 267 E N -1.999 118.209 120.200 0.013 0.000 2.429 267 E HA 0.194 4.544 4.350 -0.000 0.000 0.280 267 E C -1.452 175.178 176.600 0.051 0.000 1.068 267 E CA -0.957 55.468 56.400 0.042 0.000 0.837 267 E CB 1.004 30.732 29.700 0.046 0.000 1.357 267 E HN -0.159 nan 8.360 nan 0.000 0.455 268 Y N 0.708 121.002 120.300 -0.010 0.000 2.620 268 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 268 Y C 1.093 176.996 175.900 0.005 0.000 1.186 268 Y CA 1.692 59.781 58.100 -0.019 0.000 1.467 268 Y CB 0.411 38.872 38.460 0.002 0.000 1.262 268 Y HN 0.712 nan 8.280 nan 0.000 0.550 269 G N 4.701 113.002 108.800 -0.832 0.000 2.176 269 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 269 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 269 G C -0.554 174.157 174.900 -0.315 0.000 0.979 269 G CA 0.164 44.850 45.100 -0.690 0.000 0.641 269 G HN 0.707 nan 8.290 nan 0.000 0.530 270 L N 1.765 122.846 121.223 -0.237 0.000 2.362 270 L HA 0.551 4.891 4.340 -0.000 0.000 0.275 270 L C -2.121 174.646 176.870 -0.171 0.000 0.998 270 L CA -2.314 52.424 54.840 -0.169 0.000 0.820 270 L CB 2.699 44.725 42.059 -0.055 0.000 1.270 270 L HN -0.061 nan 8.230 nan 0.000 0.415 271 P HA 0.241 nan 4.420 nan 0.000 0.281 271 P C -1.636 175.621 177.300 -0.073 0.000 1.264 271 P CA -0.635 62.377 63.100 -0.146 0.000 0.824 271 P CB 1.402 32.974 31.700 -0.212 0.000 1.092 272 N N 0.270 118.956 118.700 -0.024 0.000 2.525 272 N HA 0.156 4.896 4.740 -0.000 0.000 0.288 272 N C 0.552 176.041 175.510 -0.035 0.000 1.242 272 N CA -0.572 52.475 53.050 -0.005 0.000 0.905 272 N CB 1.067 39.584 38.487 0.050 0.000 1.258 272 N HN 0.240 nan 8.380 nan 0.000 0.551 273 E N 0.314 120.493 120.200 -0.035 0.000 2.209 273 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 273 E C 1.713 178.250 176.600 -0.105 0.000 0.993 273 E CA 1.120 57.483 56.400 -0.062 0.000 0.819 273 E CB -0.696 28.979 29.700 -0.041 0.000 0.745 273 E HN 0.864 nan 8.360 nan 0.000 0.477 274 G N 0.351 109.078 108.800 -0.121 0.000 2.403 274 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 274 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 274 G C 1.663 176.217 174.900 -0.577 0.000 1.154 274 G CA 1.177 46.025 45.100 -0.420 0.000 0.784 274 G HN 0.243 nan 8.290 nan 0.000 0.538 275 T N 1.882 116.313 114.554 -0.205 0.000 2.684 275 T HA -0.082 4.267 4.350 -0.000 0.000 0.267 275 T C 2.417 177.072 174.700 -0.076 0.000 1.036 275 T CA 1.036 63.101 62.100 -0.058 0.000 1.148 275 T CB -0.274 68.607 68.868 0.022 0.000 0.863 275 T HN 0.159 nan 8.240 nan 0.000 0.436 276 L N 0.643 121.819 121.223 -0.078 0.000 2.046 276 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 276 L C 2.846 179.706 176.870 -0.016 0.000 1.077 276 L CA 1.480 56.305 54.840 -0.024 0.000 0.747 276 L CB -0.651 41.342 42.059 -0.110 0.000 0.896 276 L HN 0.320 nan 8.230 nan 0.000 0.432 277 E N 0.206 120.351 120.200 -0.092 0.000 2.077 277 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 277 E C 2.309 178.852 176.600 -0.095 0.000 0.989 277 E CA 1.236 57.582 56.400 -0.091 0.000 0.800 277 E CB -0.124 29.503 29.700 -0.122 0.000 0.746 277 E HN 0.503 nan 8.360 nan 0.000 0.452 278 A N 1.021 123.756 122.820 -0.141 0.000 1.930 278 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 278 A C 2.126 179.662 177.584 -0.079 0.000 1.175 278 A CA 0.960 52.932 52.037 -0.109 0.000 0.627 278 A CB -0.500 18.445 19.000 -0.091 0.000 0.815 278 A HN 0.144 nan 8.150 nan 0.000 0.443 279 I N -0.952 119.594 120.570 -0.040 0.000 2.179 279 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 279 I C 2.808 178.903 176.117 -0.038 0.000 1.088 279 I CA 1.452 62.736 61.300 -0.027 0.000 1.357 279 I CB -0.357 37.669 38.000 0.043 0.000 1.051 279 I HN 0.295 nan 8.210 nan 0.000 0.409 280 R N 0.484 120.983 120.500 -0.002 0.000 2.080 280 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 280 R C 2.392 178.651 176.300 -0.067 0.000 1.137 280 R CA 1.392 57.482 56.100 -0.016 0.000 0.943 280 R CB -0.516 29.793 30.300 0.014 0.000 0.846 280 R HN 0.350 nan 8.270 nan 0.000 0.431 281 L N 0.208 121.377 121.223 -0.091 0.000 2.017 281 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 281 L C 2.595 179.370 176.870 -0.158 0.000 1.073 281 L CA 1.500 56.249 54.840 -0.151 0.000 0.745 281 L CB -0.382 41.581 42.059 -0.160 0.000 0.894 281 L HN 0.443 nan 8.230 nan 0.000 0.432 282 C N -0.169 119.051 119.300 -0.133 0.000 2.413 282 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 282 C C 3.038 177.967 174.990 -0.101 0.000 1.248 282 C CA 0.944 59.883 59.018 -0.132 0.000 1.742 282 C CB -0.922 26.726 27.740 -0.154 0.000 2.017 282 C HN 0.656 nan 8.230 nan 0.000 0.481 283 A N 0.296 123.064 122.820 -0.087 0.000 1.898 283 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 283 A C 2.266 179.809 177.584 -0.068 0.000 1.181 283 A CA 1.410 53.405 52.037 -0.070 0.000 0.620 283 A CB -0.550 18.404 19.000 -0.077 0.000 0.819 283 A HN 0.754 nan 8.150 nan 0.000 0.442 284 R N -0.607 119.845 120.500 -0.080 0.000 2.275 284 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 284 R C 1.807 178.055 176.300 -0.087 0.000 0.989 284 R CA 1.392 57.446 56.100 -0.077 0.000 1.016 284 R CB -0.166 30.087 30.300 -0.078 0.000 0.918 284 R HN 0.729 nan 8.270 nan 0.000 0.473 285 T N -2.614 111.876 114.554 -0.107 0.000 3.000 285 T HA 0.154 4.504 4.350 -0.000 0.000 0.248 285 T C 1.397 176.061 174.700 -0.060 0.000 1.034 285 T CA 0.076 62.118 62.100 -0.098 0.000 1.060 285 T CB 0.440 69.220 68.868 -0.146 0.000 0.983 285 T HN -0.017 nan 8.240 nan 0.000 0.482 286 E N 0.649 120.815 120.200 -0.056 0.000 2.541 286 E HA 0.291 4.641 4.350 -0.000 0.000 0.219 286 E C 1.408 177.997 176.600 -0.019 0.000 0.922 286 E CA 0.524 56.904 56.400 -0.033 0.000 1.095 286 E CB 0.895 30.576 29.700 -0.032 0.000 1.112 286 E HN 0.596 nan 8.360 nan 0.000 0.516 287 G N 2.519 111.303 108.800 -0.027 0.000 2.148 287 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 287 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 287 G C 0.217 175.113 174.900 -0.007 0.000 0.981 287 G CA 0.819 45.908 45.100 -0.018 0.000 0.670 287 G HN 0.271 nan 8.290 nan 0.000 0.528 288 M N 1.036 120.637 119.600 0.002 0.000 2.149 288 M HA 0.682 5.162 4.480 -0.000 0.000 0.342 288 M C 0.178 176.503 176.300 0.043 0.000 1.068 288 M CA -0.798 54.529 55.300 0.044 0.000 0.991 288 M CB 0.621 33.270 32.600 0.082 0.000 1.596 288 M HN 0.108 nan 8.290 nan 0.000 0.439 289 L N 4.103 125.363 121.223 0.062 0.000 2.418 289 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 289 L C 0.329 177.271 176.870 0.120 0.000 1.143 289 L CA -0.354 54.504 54.840 0.030 0.000 0.809 289 L CB 1.433 43.479 42.059 -0.022 0.000 1.124 289 L HN 0.760 nan 8.230 nan 0.000 0.456 290 T N -2.833 111.727 114.554 0.010 0.000 2.864 290 T HA 0.468 4.818 4.350 -0.000 0.000 0.299 290 T C -1.178 173.513 174.700 -0.014 0.000 1.166 290 T CA -1.069 61.026 62.100 -0.008 0.000 1.007 290 T CB 2.191 71.008 68.868 -0.084 0.000 1.219 290 T HN 0.634 nan 8.240 nan 0.000 0.506 291 D N -0.003 120.410 120.400 0.022 0.000 2.384 291 D HA 0.366 5.006 4.640 -0.000 0.000 0.250 291 D C -2.072 174.208 176.300 -0.034 0.000 1.029 291 D CA -2.080 51.924 54.000 0.006 0.000 0.990 291 D CB 1.776 42.616 40.800 0.067 0.000 1.175 291 D HN 0.328 nan 8.370 nan 0.000 0.532 292 P HA -0.003 nan 4.420 nan 0.000 0.241 292 P C 1.183 178.281 177.300 -0.338 0.000 1.191 292 P CA 0.165 63.111 63.100 -0.257 0.000 0.771 292 P CB 0.536 31.942 31.700 -0.490 0.000 0.929 293 V N -2.035 117.686 119.914 -0.321 0.000 2.581 293 V HA -0.037 4.083 4.120 -0.000 0.000 0.240 293 V C 1.917 177.734 176.094 -0.462 0.000 1.054 293 V CA 1.462 63.485 62.300 -0.462 0.000 1.076 293 V CB -0.724 30.756 31.823 -0.572 0.000 0.748 293 V HN -0.051 nan 8.190 nan 0.000 0.474 294 Y N -0.083 120.230 120.300 0.022 0.000 2.837 294 Y HA 0.226 4.775 4.550 -0.000 0.000 0.212 294 Y C 2.532 178.453 175.900 0.035 0.000 0.997 294 Y CA 0.088 58.221 58.100 0.055 0.000 1.530 294 Y CB -0.551 37.952 38.460 0.071 0.000 1.272 294 Y HN -0.045 nan 8.280 nan 0.000 0.480 295 E N 0.399 120.732 120.200 0.223 0.000 2.118 295 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 295 E C 2.333 178.994 176.600 0.101 0.000 0.992 295 E CA 1.237 57.710 56.400 0.122 0.000 0.804 295 E CB -0.910 28.775 29.700 -0.025 0.000 0.741 295 E HN 0.611 nan 8.360 nan 0.000 0.458 296 G N 1.487 110.318 108.800 0.053 0.000 2.448 296 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 296 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 296 G C 1.628 176.576 174.900 0.081 0.000 1.127 296 G CA 0.682 45.800 45.100 0.031 0.000 0.766 296 G HN 0.235 nan 8.290 nan 0.000 0.552 297 K N 0.729 121.188 120.400 0.099 0.000 2.062 297 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 297 K C 3.007 179.660 176.600 0.088 0.000 1.051 297 K CA 1.346 57.717 56.287 0.139 0.000 0.941 297 K CB -0.102 32.468 32.500 0.118 0.000 0.719 297 K HN 0.445 nan 8.250 nan 0.000 0.440 298 S N 0.868 116.630 115.700 0.103 0.000 2.406 298 S HA -0.158 4.311 4.470 -0.000 0.000 0.228 298 S C 2.022 176.707 174.600 0.142 0.000 1.020 298 S CA 0.943 59.204 58.200 0.101 0.000 0.965 298 S CB -0.141 63.137 63.200 0.130 0.000 0.798 298 S HN 0.140 nan 8.310 nan 0.000 0.488 299 M N 2.194 121.868 119.600 0.124 0.000 2.099 299 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 299 M C 1.987 178.241 176.300 -0.076 0.000 1.067 299 M CA 2.027 57.263 55.300 -0.107 0.000 1.124 299 M CB -1.276 31.191 32.600 -0.223 0.000 1.353 299 M HN 0.606 nan 8.290 nan 0.000 0.410 300 H N -0.962 118.016 119.070 -0.154 0.000 2.319 300 H HA -0.131 4.425 4.556 -0.000 0.000 0.297 300 H C 1.826 176.872 175.328 -0.470 0.000 1.097 300 H CA 1.369 57.316 56.048 -0.169 0.000 1.285 300 H CB -0.389 29.355 29.762 -0.030 0.000 1.368 300 H HN 0.514 nan 8.280 nan 0.000 0.495 301 G N 0.998 109.308 108.800 -0.816 0.000 2.545 301 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.217 301 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.217 301 G C 1.835 176.304 174.900 -0.719 0.000 1.218 301 G CA 1.045 45.147 45.100 -1.662 0.000 0.787 301 G HN 0.506 nan 8.290 nan 0.000 0.571 302 M N 0.036 119.481 119.600 -0.259 0.000 2.080 302 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 302 M C 2.570 178.876 176.300 0.009 0.000 1.068 302 M CA 1.621 56.919 55.300 -0.003 0.000 1.109 302 M CB -0.279 32.386 32.600 0.109 0.000 1.342 302 M HN 0.279 nan 8.290 nan 0.000 0.405 303 I N 0.097 120.644 120.570 -0.039 0.000 2.208 303 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 303 I C 2.309 178.446 176.117 0.032 0.000 1.097 303 I CA 1.440 62.746 61.300 0.011 0.000 1.363 303 I CB -0.499 37.507 38.000 0.009 0.000 1.051 303 I HN 0.373 nan 8.210 nan 0.000 0.413 304 E N 0.854 121.059 120.200 0.007 0.000 2.072 304 E HA -0.189 4.160 4.350 -0.000 0.000 0.191 304 E C 2.211 178.824 176.600 0.021 0.000 0.985 304 E CA 1.445 57.894 56.400 0.082 0.000 0.801 304 E CB -0.114 29.724 29.700 0.230 0.000 0.750 304 E HN 0.350 nan 8.360 nan 0.000 0.452 305 M N -0.878 118.676 119.600 -0.076 0.000 2.086 305 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 305 M C 2.151 178.362 176.300 -0.148 0.000 1.067 305 M CA 1.183 56.352 55.300 -0.217 0.000 1.116 305 M CB -0.230 32.072 32.600 -0.496 0.000 1.348 305 M HN 0.015 nan 8.290 nan 0.000 0.407 306 V N 0.123 120.069 119.914 0.053 0.000 2.407 306 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 306 V C 2.369 178.493 176.094 0.051 0.000 1.055 306 V CA 1.917 64.302 62.300 0.143 0.000 1.049 306 V CB -0.840 31.083 31.823 0.166 0.000 0.662 306 V HN 0.450 nan 8.190 nan 0.000 0.455 307 R N 0.649 121.170 120.500 0.036 0.000 2.066 307 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 307 R C 1.920 178.226 176.300 0.009 0.000 1.131 307 R CA 1.688 57.804 56.100 0.027 0.000 0.955 307 R CB -0.196 30.131 30.300 0.045 0.000 0.851 307 R HN 0.537 nan 8.270 nan 0.000 0.432 308 N N -0.047 118.651 118.700 -0.004 0.000 2.521 308 N HA 0.001 4.740 4.740 -0.000 0.000 0.188 308 N C 0.403 175.891 175.510 -0.036 0.000 1.146 308 N CA 1.133 54.172 53.050 -0.018 0.000 0.893 308 N CB 0.616 39.089 38.487 -0.023 0.000 0.975 308 N HN 0.472 nan 8.380 nan 0.000 0.451 309 G N 1.445 110.224 108.800 -0.035 0.000 2.272 309 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 309 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 309 G C 0.524 175.382 174.900 -0.071 0.000 1.067 309 G CA 0.227 45.309 45.100 -0.030 0.000 0.902 309 G HN 0.427 nan 8.290 nan 0.000 0.500 310 E N -1.429 118.673 120.200 -0.163 0.000 2.400 310 E HA 0.212 4.562 4.350 -0.000 0.000 0.195 310 E C 0.227 176.616 176.600 -0.352 0.000 1.012 310 E CA 0.020 56.256 56.400 -0.275 0.000 0.875 310 E CB 0.273 29.740 29.700 -0.387 0.000 0.859 310 E HN 0.501 nan 8.360 nan 0.000 0.498 311 F N 1.977 121.841 119.950 -0.143 0.000 2.420 311 F HA 0.273 4.800 4.527 -0.000 0.000 0.342 311 F C -1.848 173.898 175.800 -0.090 0.000 1.113 311 F CA -3.361 54.511 58.000 -0.214 0.000 1.059 311 F CB 0.614 39.475 39.000 -0.230 0.000 1.128 311 F HN -0.172 nan 8.300 nan 0.000 0.475 312 P HA -0.041 nan 4.420 nan 0.000 0.267 312 P C -0.425 176.936 177.300 0.101 0.000 1.200 312 P CA -0.214 62.962 63.100 0.126 0.000 0.772 312 P CB 0.569 32.364 31.700 0.158 0.000 0.855 313 E N 0.982 121.216 120.200 0.057 0.000 2.558 313 E HA 0.165 4.514 4.350 -0.000 0.000 0.255 313 E C 1.162 177.771 176.600 0.016 0.000 0.968 313 E CA 1.079 57.491 56.400 0.020 0.000 0.939 313 E CB -0.625 29.085 29.700 0.016 0.000 0.921 313 E HN 0.784 nan 8.360 nan 0.000 0.477 314 G N 3.003 111.771 108.800 -0.053 0.000 2.176 314 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 314 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 314 G C 0.250 175.166 174.900 0.027 0.000 0.986 314 G CA 0.113 45.197 45.100 -0.027 0.000 0.643 314 G HN 0.569 nan 8.290 nan 0.000 0.522 315 S N 0.183 115.900 115.700 0.028 0.000 2.584 315 S HA 0.557 5.026 4.470 -0.000 0.000 0.270 315 S C 0.622 175.297 174.600 0.127 0.000 1.346 315 S CA -0.016 58.257 58.200 0.121 0.000 1.018 315 S CB 0.810 64.116 63.200 0.176 0.000 0.899 315 S HN 0.468 nan 8.310 nan 0.000 0.542 316 R N 1.178 121.811 120.500 0.221 0.000 2.337 316 R HA 0.461 4.800 4.340 -0.000 0.000 0.319 316 R C -1.470 175.018 176.300 0.314 0.000 0.954 316 R CA -0.450 55.867 56.100 0.362 0.000 0.840 316 R CB 1.316 31.823 30.300 0.345 0.000 1.164 316 R HN 0.306 nan 8.270 nan 0.000 0.472 317 V N 4.673 124.708 119.914 0.202 0.000 2.427 317 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 317 V C -0.434 175.741 176.094 0.136 0.000 1.034 317 V CA -0.824 61.494 62.300 0.030 0.000 0.893 317 V CB 1.697 33.310 31.823 -0.351 0.000 0.982 317 V HN 0.478 nan 8.190 nan 0.000 0.452 318 L N 6.217 127.435 121.223 -0.007 0.000 2.277 318 L HA 0.450 4.790 4.340 -0.000 0.000 0.284 318 L C -0.776 176.129 176.870 0.057 0.000 1.028 318 L CA -0.329 54.420 54.840 -0.152 0.000 0.835 318 L CB 0.648 42.369 42.059 -0.562 0.000 1.215 318 L HN 0.642 nan 8.230 nan 0.000 0.425 319 Y N 4.683 124.998 120.300 0.025 0.000 2.359 319 Y HA 0.564 5.113 4.550 -0.000 0.000 0.334 319 Y C 0.182 176.145 175.900 0.105 0.000 1.058 319 Y CA -0.440 57.693 58.100 0.055 0.000 1.244 319 Y CB 1.005 39.494 38.460 0.049 0.000 1.187 319 Y HN 0.736 nan 8.280 nan 0.000 0.510 320 A N 6.456 129.029 122.820 -0.412 0.000 2.294 320 A HA 0.178 4.498 4.320 -0.000 0.000 0.316 320 A C -0.992 176.332 177.584 -0.434 0.000 1.359 320 A CA -0.521 51.394 52.037 -0.204 0.000 0.956 320 A CB -0.697 18.194 19.000 -0.181 0.000 1.155 320 A HN 0.975 nan 8.150 nan 0.000 0.544 321 H N 3.751 122.735 119.070 -0.143 0.000 2.969 321 H HA 0.336 4.892 4.556 -0.000 0.000 0.269 321 H C 0.505 175.853 175.328 0.033 0.000 1.223 321 H CA -0.623 55.436 56.048 0.018 0.000 1.400 321 H CB 0.280 30.209 29.762 0.278 0.000 1.500 321 H HN 0.675 nan 8.280 nan 0.000 0.486 322 L N 4.288 125.630 121.223 0.199 0.000 2.465 322 L HA 0.120 4.460 4.340 -0.000 0.000 0.224 322 L C 1.529 178.512 176.870 0.188 0.000 1.145 322 L CA 0.683 55.602 54.840 0.131 0.000 0.834 322 L CB -0.468 41.551 42.059 -0.065 0.000 0.944 322 L HN 0.984 nan 8.230 nan 0.000 0.451 323 G N -1.129 107.903 108.800 0.386 0.000 2.358 323 G HA2 0.122 4.082 3.960 -0.000 0.000 0.198 323 G HA3 0.122 4.082 3.960 -0.000 0.000 0.198 323 G C 0.517 175.565 174.900 0.247 0.000 1.220 323 G CA -0.498 44.737 45.100 0.225 0.000 1.187 323 G HN 0.421 nan 8.290 nan 0.000 0.544 324 G N -1.974 106.915 108.800 0.147 0.000 2.253 324 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.251 324 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.251 324 G C 1.765 176.742 174.900 0.128 0.000 0.998 324 G CA 1.667 46.866 45.100 0.166 0.000 0.621 324 G HN 1.941 nan 8.290 nan 0.000 0.524 325 V N 1.925 121.892 119.914 0.089 0.000 2.313 325 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 325 V C 0.845 176.910 176.094 -0.048 0.000 1.070 325 V CA 2.965 65.268 62.300 0.005 0.000 1.057 325 V CB -1.367 30.426 31.823 -0.051 0.000 0.653 325 V HN 0.467 nan 8.190 nan 0.000 0.450 326 P HA -0.161 nan 4.420 nan 0.000 0.218 326 P C 1.538 178.853 177.300 0.025 0.000 1.146 326 P CA 1.800 64.858 63.100 -0.070 0.000 0.813 326 P CB -0.175 31.497 31.700 -0.047 0.000 0.778 327 A N -0.917 121.951 122.820 0.081 0.000 2.125 327 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 327 A C 1.939 179.674 177.584 0.253 0.000 1.156 327 A CA 0.952 53.080 52.037 0.151 0.000 0.671 327 A CB -1.457 17.671 19.000 0.214 0.000 0.794 327 A HN 0.080 nan 8.150 nan 0.000 0.459 328 L N 0.823 122.145 121.223 0.165 0.000 2.081 328 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 328 L C 1.957 178.974 176.870 0.246 0.000 1.080 328 L CA 1.667 56.614 54.840 0.179 0.000 0.754 328 L CB -1.169 40.871 42.059 -0.031 0.000 0.893 328 L HN 0.457 nan 8.230 nan 0.000 0.433 329 N N -0.462 118.326 118.700 0.147 0.000 2.272 329 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 329 N C 1.575 177.181 175.510 0.161 0.000 1.014 329 N CA 1.331 54.459 53.050 0.130 0.000 0.870 329 N CB -0.167 38.362 38.487 0.069 0.000 0.975 329 N HN 0.456 nan 8.380 nan 0.000 0.433 330 G N -1.336 107.554 108.800 0.150 0.000 2.985 330 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.209 330 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.209 330 G C 0.052 175.009 174.900 0.095 0.000 1.165 330 G CA -0.005 45.174 45.100 0.131 0.000 0.776 330 G HN 0.289 nan 8.290 nan 0.000 0.541 331 Y N 0.629 121.148 120.300 0.365 0.000 2.634 331 Y HA 0.185 4.734 4.550 -0.000 0.000 0.292 331 Y C 1.950 178.087 175.900 0.396 0.000 0.996 331 Y CA -0.400 57.928 58.100 0.379 0.000 1.165 331 Y CB 0.519 39.136 38.460 0.261 0.000 1.194 331 Y HN 0.210 nan 8.280 nan 0.000 0.585 332 S N -1.247 114.705 115.700 0.420 0.000 2.423 332 S HA -0.200 4.269 4.470 -0.000 0.000 0.231 332 S C 1.805 176.587 174.600 0.303 0.000 1.014 332 S CA 0.763 59.166 58.200 0.339 0.000 0.965 332 S CB -0.454 62.886 63.200 0.233 0.000 0.785 332 S HN 0.502 nan 8.310 nan 0.000 0.495 333 F N 2.098 122.153 119.950 0.175 0.000 2.163 333 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 333 F C 1.969 177.808 175.800 0.066 0.000 1.094 333 F CA 0.859 58.920 58.000 0.101 0.000 1.290 333 F CB -0.309 38.728 39.000 0.063 0.000 1.017 333 F HN 0.124 nan 8.300 nan 0.000 0.483 334 I N -0.758 119.919 120.570 0.178 0.000 2.248 334 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 334 I C 1.364 177.286 176.117 -0.324 0.000 1.107 334 I CA 1.477 62.700 61.300 -0.128 0.000 1.373 334 I CB -0.386 37.427 38.000 -0.311 0.000 1.055 334 I HN 0.053 nan 8.210 nan 0.000 0.418 335 F N 0.682 120.647 119.950 0.025 0.000 2.664 335 F HA 0.136 4.663 4.527 -0.000 0.000 0.303 335 F C 2.105 177.870 175.800 -0.058 0.000 1.092 335 F CA -0.267 57.725 58.000 -0.014 0.000 1.305 335 F CB -0.419 38.593 39.000 0.019 0.000 1.054 335 F HN 0.009 nan 8.300 nan 0.000 0.565 336 R N 0.055 120.553 120.500 -0.004 0.000 2.154 336 R HA -0.183 4.156 4.340 -0.000 0.000 0.248 336 R C 0.083 176.355 176.300 -0.048 0.000 1.155 336 R CA 2.132 58.188 56.100 -0.073 0.000 0.979 336 R CB -0.542 29.595 30.300 -0.273 0.000 0.869 336 R HN 0.174 nan 8.270 nan 0.000 0.452 337 D N 0.096 120.468 120.400 -0.047 0.000 2.479 337 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 337 D C 0.462 176.771 176.300 0.015 0.000 1.177 337 D CA 0.834 54.817 54.000 -0.027 0.000 0.830 337 D CB 1.327 42.094 40.800 -0.055 0.000 1.014 337 D HN 0.507 nan 8.370 nan 0.000 0.503 338 G N 0.000 108.843 108.800 0.071 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 45.162 45.100 0.103 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925