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 3aez_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.597 176.600 -0.004 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 6 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 7 P HA 0.395 nan 4.420 nan 0.000 0.270 7 P C -0.821 176.469 177.300 -0.018 0.000 1.223 7 P CA -0.375 62.716 63.100 -0.014 0.000 0.785 7 P CB 0.849 32.537 31.700 -0.020 0.000 0.923 8 S N 0.076 115.760 115.700 -0.028 0.000 2.543 8 S HA 0.469 4.932 4.470 -0.012 0.000 0.271 8 S C -2.296 172.240 174.600 -0.107 0.000 1.148 8 S CA -1.100 57.079 58.200 -0.035 0.000 0.914 8 S CB 1.234 64.455 63.200 0.034 0.000 1.096 8 S HN 0.228 nan 8.310 nan 0.000 0.471 9 P HA 0.090 nan 4.420 nan 0.000 0.228 9 P C -0.558 176.534 177.300 -0.346 0.000 1.151 9 P CA 0.948 63.813 63.100 -0.391 0.000 0.770 9 P CB -0.184 31.118 31.700 -0.663 0.000 0.786 10 Y N -1.634 118.660 120.300 -0.010 0.000 2.528 10 Y HA 0.505 5.047 4.550 -0.013 0.000 0.335 10 Y C 0.223 176.111 175.900 -0.021 0.000 1.093 10 Y CA -1.425 56.672 58.100 -0.005 0.000 1.134 10 Y CB 1.976 40.425 38.460 -0.019 0.000 1.253 10 Y HN -0.396 nan 8.280 nan 0.000 0.478 11 V N 2.801 122.808 119.914 0.155 0.000 2.588 11 V HA 0.411 4.524 4.120 -0.012 0.000 0.304 11 V C -0.955 175.037 176.094 -0.170 0.000 1.042 11 V CA -0.588 61.681 62.300 -0.052 0.000 0.877 11 V CB 1.565 33.308 31.823 -0.134 0.000 0.996 11 V HN 0.767 nan 8.190 nan 0.000 0.425 12 E N 5.728 125.780 120.200 -0.247 0.000 2.301 12 E HA 0.442 4.785 4.350 -0.012 0.000 0.275 12 E C -1.412 174.929 176.600 -0.432 0.000 1.030 12 E CA -0.041 56.240 56.400 -0.198 0.000 0.852 12 E CB 1.781 31.421 29.700 -0.099 0.000 1.060 12 E HN 0.572 nan 8.360 nan 0.000 0.401 13 F N 0.676 120.675 119.950 0.082 0.000 2.579 13 F HA 0.203 4.722 4.527 -0.012 0.000 0.324 13 F C 0.536 176.380 175.800 0.074 0.000 1.058 13 F CA -1.114 56.961 58.000 0.124 0.000 0.944 13 F CB 1.151 40.310 39.000 0.264 0.000 1.245 13 F HN 0.324 nan 8.300 nan 0.000 0.477 14 D N -0.617 119.954 120.400 0.284 0.000 2.478 14 D HA 0.330 4.963 4.640 -0.012 0.000 0.263 14 D C 0.953 177.398 176.300 0.241 0.000 1.153 14 D CA -0.723 53.396 54.000 0.198 0.000 1.038 14 D CB 0.732 41.610 40.800 0.130 0.000 1.120 14 D HN 0.479 nan 8.370 nan 0.000 0.564 15 R N -0.887 119.712 120.500 0.166 0.000 2.096 15 R HA -0.078 4.255 4.340 -0.012 0.000 0.235 15 R C 2.102 178.519 176.300 0.195 0.000 1.127 15 R CA 1.010 57.218 56.100 0.180 0.000 0.968 15 R CB 0.076 30.448 30.300 0.121 0.000 0.861 15 R HN 0.315 nan 8.270 nan 0.000 0.440 16 R N 0.522 121.115 120.500 0.155 0.000 2.097 16 R HA -0.188 4.145 4.340 -0.012 0.000 0.236 16 R C 2.229 178.622 176.300 0.155 0.000 1.135 16 R CA 1.864 58.043 56.100 0.130 0.000 0.934 16 R CB -0.834 29.529 30.300 0.105 0.000 0.846 16 R HN 0.460 nan 8.270 nan 0.000 0.431 17 Q N -0.673 119.256 119.800 0.215 0.000 2.096 17 Q HA -0.167 4.165 4.340 -0.012 0.000 0.204 17 Q C 1.943 178.098 176.000 0.259 0.000 0.982 17 Q CA 1.386 57.354 55.803 0.274 0.000 0.850 17 Q CB -0.246 28.735 28.738 0.404 0.000 0.901 17 Q HN 0.481 nan 8.270 nan 0.000 0.422 18 W N 2.395 123.732 121.300 0.061 0.000 2.379 18 W HA -0.188 4.467 4.660 -0.008 0.000 0.307 18 W C 1.990 178.455 176.519 -0.091 0.000 1.200 18 W CA 1.798 59.052 57.345 -0.152 0.000 1.297 18 W CB -0.014 29.343 29.460 -0.173 0.000 1.140 18 W HN 0.132 nan 8.180 nan 0.000 0.507 19 R N 0.796 121.353 120.500 0.096 0.000 2.152 19 R HA -0.020 4.313 4.340 -0.012 0.000 0.232 19 R C 2.155 178.408 176.300 -0.078 0.000 1.117 19 R CA 1.656 57.763 56.100 0.011 0.000 0.981 19 R CB -1.347 29.009 30.300 0.094 0.000 0.870 19 R HN -0.012 nan 8.270 nan 0.000 0.451 20 A N 1.833 124.618 122.820 -0.058 0.000 2.076 20 A HA -0.026 4.287 4.320 -0.012 0.000 0.220 20 A C 1.978 179.479 177.584 -0.137 0.000 1.160 20 A CA 0.988 52.986 52.037 -0.064 0.000 0.653 20 A CB -0.441 18.550 19.000 -0.015 0.000 0.801 20 A HN 0.366 nan 8.150 nan 0.000 0.455 21 L N -1.074 119.983 121.223 -0.277 0.000 2.627 21 L HA 0.115 4.447 4.340 -0.012 0.000 0.232 21 L C 2.195 178.874 176.870 -0.319 0.000 1.150 21 L CA 0.236 54.865 54.840 -0.352 0.000 0.917 21 L CB -0.412 41.294 42.059 -0.588 0.000 1.104 21 L HN 0.443 nan 8.230 nan 0.000 0.445 22 R N 0.443 120.806 120.500 -0.228 0.000 2.115 22 R HA -0.127 4.206 4.340 -0.012 0.000 0.230 22 R C 1.122 177.365 176.300 -0.096 0.000 1.111 22 R CA 0.687 56.702 56.100 -0.141 0.000 0.976 22 R CB 0.134 30.392 30.300 -0.070 0.000 0.870 22 R HN 0.098 nan 8.270 nan 0.000 0.445 23 M N -1.011 118.535 119.600 -0.090 0.000 7.319 23 M HA -0.282 4.191 4.480 -0.012 0.000 0.329 23 M C 0.697 176.974 176.300 -0.038 0.000 0.480 23 M CA 2.049 57.313 55.300 -0.060 0.000 1.311 23 M CB -1.903 30.658 32.600 -0.065 0.000 0.421 23 M HN 0.153 nan 8.290 nan 0.000 0.888 24 S N 0.128 115.809 115.700 -0.031 0.000 2.624 24 S HA 0.240 4.703 4.470 -0.012 0.000 0.246 24 S C -0.506 174.091 174.600 -0.005 0.000 1.072 24 S CA -0.057 58.133 58.200 -0.016 0.000 1.045 24 S CB -0.049 63.140 63.200 -0.017 0.000 0.851 24 S HN 0.602 nan 8.310 nan 0.000 0.480 25 T N 5.080 119.635 114.554 0.001 0.000 2.800 25 T HA 0.077 4.419 4.350 -0.012 0.000 0.283 25 T C -2.432 172.294 174.700 0.043 0.000 0.999 25 T CA -0.371 61.749 62.100 0.033 0.000 1.176 25 T CB -0.040 68.858 68.868 0.050 0.000 0.973 25 T HN 0.148 nan 8.240 nan 0.000 0.519 26 P HA 0.213 nan 4.420 nan 0.000 0.275 26 P C -0.570 176.765 177.300 0.058 0.000 1.227 26 P CA -0.814 62.316 63.100 0.051 0.000 0.781 26 P CB 0.430 32.164 31.700 0.057 0.000 0.906 27 L N 3.259 124.507 121.223 0.043 0.000 2.283 27 L HA 0.454 4.787 4.340 -0.012 0.000 0.287 27 L C 0.628 177.515 176.870 0.029 0.000 1.073 27 L CA -0.112 54.751 54.840 0.037 0.000 0.822 27 L CB -0.280 41.795 42.059 0.027 0.000 1.186 27 L HN 0.478 nan 8.230 nan 0.000 0.436 28 A N 5.440 128.277 122.820 0.028 0.000 2.500 28 A HA 0.407 4.720 4.320 -0.012 0.000 0.267 28 A C -0.223 177.362 177.584 0.001 0.000 1.290 28 A CA -0.195 51.857 52.037 0.024 0.000 0.928 28 A CB -0.151 18.874 19.000 0.043 0.000 1.066 28 A HN 0.519 nan 8.150 nan 0.000 0.516 29 L N 0.861 122.078 121.223 -0.009 0.000 2.385 29 L HA 0.551 4.884 4.340 -0.012 0.000 0.273 29 L C 0.424 177.277 176.870 -0.028 0.000 0.990 29 L CA 0.114 54.937 54.840 -0.029 0.000 0.821 29 L CB 2.026 44.057 42.059 -0.046 0.000 1.279 29 L HN 0.290 nan 8.230 nan 0.000 0.412 30 T N -0.770 113.765 114.554 -0.033 0.000 2.881 30 T HA 0.327 4.670 4.350 -0.012 0.000 0.278 30 T C 0.826 175.503 174.700 -0.039 0.000 0.982 30 T CA -0.425 61.657 62.100 -0.030 0.000 0.989 30 T CB 1.032 69.883 68.868 -0.028 0.000 1.058 30 T HN 0.686 nan 8.240 nan 0.000 0.529 31 E N -0.112 120.067 120.200 -0.035 0.000 2.110 31 E HA -0.185 4.158 4.350 -0.012 0.000 0.193 31 E C 1.944 178.516 176.600 -0.047 0.000 0.988 31 E CA 1.071 57.446 56.400 -0.042 0.000 0.804 31 E CB 0.008 29.687 29.700 -0.035 0.000 0.745 31 E HN 0.832 nan 8.360 nan 0.000 0.458 32 E N 0.249 120.424 120.200 -0.042 0.000 2.150 32 E HA -0.206 4.137 4.350 -0.012 0.000 0.193 32 E C 1.704 178.273 176.600 -0.051 0.000 0.985 32 E CA 0.869 57.243 56.400 -0.045 0.000 0.814 32 E CB 0.146 29.823 29.700 -0.038 0.000 0.752 32 E HN 0.294 nan 8.360 nan 0.000 0.466 33 E N 0.101 120.269 120.200 -0.052 0.000 2.107 33 E HA -0.159 4.184 4.350 -0.012 0.000 0.191 33 E C 2.033 178.590 176.600 -0.073 0.000 0.982 33 E CA 0.393 56.758 56.400 -0.059 0.000 0.809 33 E CB 0.033 29.699 29.700 -0.056 0.000 0.756 33 E HN 0.126 nan 8.360 nan 0.000 0.459 34 L N 0.641 121.818 121.223 -0.077 0.000 2.046 34 L HA -0.152 4.181 4.340 -0.012 0.000 0.208 34 L C 2.119 178.931 176.870 -0.096 0.000 1.077 34 L CA 1.306 56.088 54.840 -0.096 0.000 0.747 34 L CB -0.420 41.582 42.059 -0.095 0.000 0.896 34 L HN -0.041 nan 8.230 nan 0.000 0.432 35 V N 0.352 120.216 119.914 -0.082 0.000 2.250 35 V HA -0.326 3.786 4.120 -0.012 0.000 0.250 35 V C 2.560 178.605 176.094 -0.081 0.000 1.060 35 V CA 2.056 64.307 62.300 -0.081 0.000 1.030 35 V CB -1.734 30.048 31.823 -0.069 0.000 0.643 35 V HN 0.647 nan 8.190 nan 0.000 0.445 36 G N -1.031 107.724 108.800 -0.074 0.000 2.535 36 G HA2 -0.145 3.807 3.960 -0.012 0.000 0.218 36 G HA3 -0.145 3.807 3.960 -0.012 0.000 0.218 36 G C 1.404 176.257 174.900 -0.077 0.000 1.122 36 G CA 0.721 45.779 45.100 -0.070 0.000 0.769 36 G HN 0.523 nan 8.290 nan 0.000 0.549 37 L N -1.114 120.055 121.223 -0.090 0.000 2.408 37 L HA 0.274 4.606 4.340 -0.012 0.000 0.215 37 L C 1.588 178.395 176.870 -0.105 0.000 1.081 37 L CA -0.313 54.468 54.840 -0.099 0.000 0.840 37 L CB 0.059 42.045 42.059 -0.120 0.000 1.002 37 L HN 0.023 nan 8.230 nan 0.000 0.468 38 R N 1.495 121.928 120.500 -0.112 0.000 2.401 38 R HA 0.260 4.593 4.340 -0.012 0.000 0.299 38 R C 0.186 176.415 176.300 -0.118 0.000 1.064 38 R CA -0.008 56.018 56.100 -0.123 0.000 1.000 38 R CB 0.788 31.011 30.300 -0.129 0.000 0.973 38 R HN 0.077 nan 8.270 nan 0.000 0.438 39 G N 3.201 111.928 108.800 -0.122 0.000 2.507 39 G HA2 0.194 4.147 3.960 -0.012 0.000 0.271 39 G HA3 0.194 4.147 3.960 -0.012 0.000 0.271 39 G C -0.702 174.109 174.900 -0.148 0.000 1.189 39 G CA -0.818 44.210 45.100 -0.120 0.000 0.859 39 G HN 0.554 nan 8.290 nan 0.000 0.542 40 L N 1.269 122.405 121.223 -0.144 0.000 2.628 40 L HA 0.357 4.690 4.340 -0.012 0.000 0.274 40 L C 1.533 178.291 176.870 -0.186 0.000 1.209 40 L CA 2.097 56.840 54.840 -0.162 0.000 0.930 40 L CB 0.243 42.203 42.059 -0.164 0.000 1.183 40 L HN 1.322 nan 8.230 nan 0.000 0.492 41 G N 2.419 111.081 108.800 -0.230 0.000 2.195 41 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.246 41 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.246 41 G C 0.348 174.903 174.900 -0.575 0.000 0.984 41 G CA 0.041 44.950 45.100 -0.320 0.000 0.633 41 G HN 0.563 nan 8.290 nan 0.000 0.525 42 E N 0.045 119.978 120.200 -0.444 0.000 2.313 42 E HA 0.477 4.820 4.350 -0.012 0.000 0.272 42 E C 0.691 177.042 176.600 -0.414 0.000 1.038 42 E CA -0.348 55.748 56.400 -0.506 0.000 0.863 42 E CB 1.043 30.579 29.700 -0.274 0.000 1.060 42 E HN 0.239 nan 8.360 nan 0.000 0.402 43 Q N 1.054 120.622 119.800 -0.387 0.000 2.194 43 Q HA 0.265 4.598 4.340 -0.012 0.000 0.214 43 Q C 0.473 176.393 176.000 -0.133 0.000 0.838 43 Q CA -0.404 55.252 55.803 -0.245 0.000 0.972 43 Q CB 0.267 28.878 28.738 -0.212 0.000 1.131 43 Q HN 0.560 nan 8.270 nan 0.000 0.498 44 I N 3.247 123.742 120.570 -0.124 0.000 2.752 44 I HA -0.126 4.036 4.170 -0.012 0.000 0.289 44 I C -0.424 175.645 176.117 -0.079 0.000 1.197 44 I CA 0.190 61.441 61.300 -0.080 0.000 1.432 44 I CB 0.409 38.342 38.000 -0.110 0.000 1.359 44 I HN 0.085 nan 8.210 nan 0.000 0.571 45 D N 5.494 125.867 120.400 -0.045 0.000 2.450 45 D HA 0.235 4.867 4.640 -0.012 0.000 0.238 45 D C 0.796 177.080 176.300 -0.027 0.000 1.020 45 D CA -0.739 53.237 54.000 -0.041 0.000 1.010 45 D CB 0.948 41.733 40.800 -0.026 0.000 1.342 45 D HN 0.425 nan 8.370 nan 0.000 0.530 46 L N -0.427 120.780 121.223 -0.026 0.000 2.081 46 L HA -0.181 4.152 4.340 -0.012 0.000 0.212 46 L C 2.271 179.152 176.870 0.018 0.000 1.080 46 L CA 0.984 55.817 54.840 -0.012 0.000 0.754 46 L CB -0.559 41.493 42.059 -0.011 0.000 0.893 46 L HN 0.406 nan 8.230 nan 0.000 0.433 47 L N 0.126 121.362 121.223 0.022 0.000 2.012 47 L HA -0.260 4.073 4.340 -0.012 0.000 0.210 47 L C 2.519 179.432 176.870 0.073 0.000 1.073 47 L CA 1.995 56.860 54.840 0.042 0.000 0.748 47 L CB -0.508 41.572 42.059 0.035 0.000 0.891 47 L HN 0.298 nan 8.230 nan 0.000 0.431 48 E N -1.122 119.124 120.200 0.078 0.000 2.072 48 E HA -0.184 4.159 4.350 -0.012 0.000 0.191 48 E C 2.112 178.844 176.600 0.220 0.000 0.985 48 E CA 1.486 57.968 56.400 0.136 0.000 0.801 48 E CB -0.046 29.732 29.700 0.129 0.000 0.750 48 E HN 0.381 nan 8.360 nan 0.000 0.452 49 V N 1.195 121.192 119.914 0.140 0.000 2.324 49 V HA -0.304 3.809 4.120 -0.012 0.000 0.250 49 V C 2.123 178.334 176.094 0.196 0.000 1.060 49 V CA 2.363 64.751 62.300 0.148 0.000 1.042 49 V CB -0.498 31.317 31.823 -0.013 0.000 0.650 49 V HN 0.318 nan 8.190 nan 0.000 0.450 50 E N -0.465 119.813 120.200 0.129 0.000 2.046 50 E HA -0.156 4.186 4.350 -0.012 0.000 0.190 50 E C 2.256 178.935 176.600 0.131 0.000 0.982 50 E CA 1.168 57.632 56.400 0.107 0.000 0.800 50 E CB -0.067 29.674 29.700 0.069 0.000 0.756 50 E HN 0.687 nan 8.360 nan 0.000 0.449 51 E N -0.159 120.130 120.200 0.148 0.000 2.358 51 E HA -0.060 4.283 4.350 -0.012 0.000 0.195 51 E C 1.586 178.360 176.600 0.291 0.000 1.010 51 E CA 0.593 57.095 56.400 0.169 0.000 0.856 51 E CB 0.653 30.439 29.700 0.144 0.000 0.795 51 E HN 0.096 nan 8.360 nan 0.000 0.504 52 V N -0.771 119.320 119.914 0.295 0.000 3.058 52 V HA -0.047 4.066 4.120 -0.012 0.000 0.233 52 V C 1.227 177.475 176.094 0.256 0.000 1.255 52 V CA 0.395 62.863 62.300 0.280 0.000 1.267 52 V CB -0.134 31.708 31.823 0.032 0.000 1.049 52 V HN 0.114 nan 8.190 nan 0.000 0.486 53 Y N 0.098 120.506 120.300 0.180 0.000 2.457 53 Y HA 0.116 4.658 4.550 -0.013 0.000 0.292 53 Y C 2.126 178.109 175.900 0.138 0.000 1.125 53 Y CA 0.967 59.152 58.100 0.140 0.000 1.254 53 Y CB -0.040 38.457 38.460 0.062 0.000 1.012 53 Y HN 0.136 nan 8.280 nan 0.000 0.555 54 L N -0.160 121.215 121.223 0.254 0.000 2.068 54 L HA -0.064 4.269 4.340 -0.012 0.000 0.204 54 L C -0.489 176.440 176.870 0.098 0.000 1.076 54 L CA 0.816 55.751 54.840 0.157 0.000 0.753 54 L CB -1.437 40.687 42.059 0.109 0.000 0.910 54 L HN 0.134 nan 8.230 nan 0.000 0.439 55 P HA -0.202 nan 4.420 nan 0.000 0.215 55 P C 1.706 178.998 177.300 -0.014 0.000 1.153 55 P CA 1.070 64.055 63.100 -0.191 0.000 0.853 55 P CB 0.012 31.277 31.700 -0.724 0.000 0.788 56 L N 0.225 121.623 121.223 0.292 0.000 1.990 56 L HA -0.182 4.151 4.340 -0.012 0.000 0.213 56 L C 2.227 179.180 176.870 0.137 0.000 1.072 56 L CA 2.429 57.456 54.840 0.312 0.000 0.755 56 L CB -1.644 40.554 42.059 0.232 0.000 0.889 56 L HN -0.080 nan 8.230 nan 0.000 0.432 57 A N -0.692 122.216 122.820 0.147 0.000 1.972 57 A HA -0.215 4.098 4.320 -0.012 0.000 0.219 57 A C 2.527 180.287 177.584 0.292 0.000 1.169 57 A CA 1.674 53.818 52.037 0.179 0.000 0.635 57 A CB -0.625 18.490 19.000 0.192 0.000 0.810 57 A HN 0.560 nan 8.150 nan 0.000 0.446 58 R N -0.874 119.727 120.500 0.169 0.000 2.061 58 R HA -0.101 4.232 4.340 -0.012 0.000 0.230 58 R C 2.081 178.427 176.300 0.075 0.000 1.140 58 R CA 1.540 57.704 56.100 0.107 0.000 0.940 58 R CB -0.530 29.768 30.300 -0.004 0.000 0.839 58 R HN 0.391 nan 8.270 nan 0.000 0.429 59 L N 1.528 122.774 121.223 0.038 0.000 2.054 59 L HA -0.260 4.072 4.340 -0.012 0.000 0.220 59 L C 2.038 178.940 176.870 0.055 0.000 1.081 59 L CA 1.920 56.801 54.840 0.069 0.000 0.780 59 L CB -0.485 41.667 42.059 0.154 0.000 0.893 59 L HN 0.332 nan 8.230 nan 0.000 0.438 60 I N -1.987 118.579 120.570 -0.007 0.000 2.315 60 I HA -0.305 3.858 4.170 -0.012 0.000 0.248 60 I C 2.416 178.595 176.117 0.103 0.000 1.117 60 I CA 1.373 62.621 61.300 -0.087 0.000 1.404 60 I CB -0.436 37.435 38.000 -0.213 0.000 1.071 60 I HN 0.436 nan 8.210 nan 0.000 0.419 61 H N 0.895 120.039 119.070 0.124 0.000 2.321 61 H HA -0.141 4.409 4.556 -0.010 0.000 0.300 61 H C 2.418 177.586 175.328 -0.266 0.000 1.087 61 H CA 1.204 57.035 56.048 -0.362 0.000 1.319 61 H CB 0.216 29.471 29.762 -0.846 0.000 1.379 61 H HN 0.202 nan 8.280 nan 0.000 0.501 62 L N 0.338 121.543 121.223 -0.029 0.000 2.012 62 L HA -0.251 4.082 4.340 -0.012 0.000 0.210 62 L C 2.558 179.436 176.870 0.013 0.000 1.073 62 L CA 1.359 56.172 54.840 -0.046 0.000 0.748 62 L CB -0.489 41.563 42.059 -0.012 0.000 0.891 62 L HN 0.463 nan 8.230 nan 0.000 0.431 63 Q N -0.654 119.189 119.800 0.072 0.000 2.230 63 Q HA -0.126 4.207 4.340 -0.012 0.000 0.202 63 Q C 2.345 178.428 176.000 0.139 0.000 0.963 63 Q CA 1.058 56.964 55.803 0.172 0.000 0.866 63 Q CB 0.062 29.006 28.738 0.343 0.000 0.931 63 Q HN 0.405 nan 8.270 nan 0.000 0.452 64 V N 0.731 120.581 119.914 -0.107 0.000 2.427 64 V HA -0.246 3.867 4.120 -0.012 0.000 0.248 64 V C 2.212 178.348 176.094 0.069 0.000 1.051 64 V CA 1.784 63.965 62.300 -0.198 0.000 1.048 64 V CB -0.763 30.921 31.823 -0.232 0.000 0.666 64 V HN 0.338 nan 8.190 nan 0.000 0.456 65 A N 0.115 122.952 122.820 0.028 0.000 1.840 65 A HA -0.036 4.277 4.320 -0.012 0.000 0.214 65 A C 2.463 180.088 177.584 0.069 0.000 1.198 65 A CA 1.834 53.886 52.037 0.026 0.000 0.608 65 A CB -0.963 18.007 19.000 -0.051 0.000 0.839 65 A HN 0.531 nan 8.150 nan 0.000 0.443 66 A N -0.300 122.563 122.820 0.072 0.000 1.917 66 A HA -0.236 4.077 4.320 -0.012 0.000 0.219 66 A C 2.213 179.870 177.584 0.121 0.000 1.182 66 A CA 2.311 54.398 52.037 0.084 0.000 0.633 66 A CB -0.467 18.584 19.000 0.085 0.000 0.819 66 A HN 0.487 nan 8.150 nan 0.000 0.448 67 R N -0.370 120.254 120.500 0.208 0.000 2.092 67 R HA -0.086 4.247 4.340 -0.012 0.000 0.231 67 R C 2.308 178.776 176.300 0.280 0.000 1.119 67 R CA 1.733 57.989 56.100 0.260 0.000 0.970 67 R CB -0.405 30.196 30.300 0.502 0.000 0.864 67 R HN 0.712 nan 8.270 nan 0.000 0.440 68 Q N -0.436 119.545 119.800 0.302 0.000 2.084 68 Q HA -0.152 4.181 4.340 -0.012 0.000 0.202 68 Q C 1.921 178.045 176.000 0.207 0.000 0.978 68 Q CA 1.246 57.233 55.803 0.307 0.000 0.844 68 Q CB -0.049 28.814 28.738 0.208 0.000 0.898 68 Q HN 0.170 nan 8.270 nan 0.000 0.426 69 R N 0.627 121.200 120.500 0.121 0.000 2.119 69 R HA -0.181 4.152 4.340 -0.012 0.000 0.246 69 R C 2.221 178.545 176.300 0.041 0.000 1.146 69 R CA 1.106 57.248 56.100 0.070 0.000 0.962 69 R CB -1.059 29.266 30.300 0.042 0.000 0.863 69 R HN 0.316 nan 8.270 nan 0.000 0.442 70 L N -0.242 120.971 121.223 -0.017 0.000 2.056 70 L HA -0.097 4.236 4.340 -0.012 0.000 0.207 70 L C 2.084 178.826 176.870 -0.212 0.000 1.078 70 L CA 1.402 56.148 54.840 -0.157 0.000 0.749 70 L CB -0.236 41.652 42.059 -0.285 0.000 0.901 70 L HN -0.005 nan 8.230 nan 0.000 0.433 71 F N -0.697 119.295 119.950 0.070 0.000 2.293 71 F HA -0.111 4.408 4.527 -0.013 0.000 0.300 71 F C 2.436 178.274 175.800 0.065 0.000 1.086 71 F CA 0.808 58.847 58.000 0.066 0.000 1.375 71 F CB -0.623 38.421 39.000 0.073 0.000 1.045 71 F HN 0.144 nan 8.300 nan 0.000 0.516 72 A N 0.060 123.000 122.820 0.201 0.000 1.929 72 A HA 0.034 4.346 4.320 -0.012 0.000 0.216 72 A C 2.384 180.033 177.584 0.108 0.000 1.176 72 A CA 1.326 53.448 52.037 0.142 0.000 0.628 72 A CB -1.086 17.981 19.000 0.111 0.000 0.816 72 A HN 0.275 nan 8.150 nan 0.000 0.444 73 A N -0.873 121.995 122.820 0.080 0.000 1.902 73 A HA -0.094 4.219 4.320 -0.012 0.000 0.217 73 A C 2.288 179.941 177.584 0.115 0.000 1.181 73 A CA 2.285 54.365 52.037 0.072 0.000 0.623 73 A CB -1.245 17.771 19.000 0.028 0.000 0.818 73 A HN 0.397 nan 8.150 nan 0.000 0.443 74 T N 0.117 114.735 114.554 0.107 0.000 2.788 74 T HA -0.000 4.342 4.350 -0.012 0.000 0.268 74 T C 2.169 177.000 174.700 0.218 0.000 1.044 74 T CA 1.497 63.697 62.100 0.165 0.000 1.139 74 T CB -0.358 68.585 68.868 0.125 0.000 0.867 74 T HN 0.588 nan 8.240 nan 0.000 0.454 75 A N 1.115 124.037 122.820 0.169 0.000 1.930 75 A HA -0.076 4.237 4.320 -0.012 0.000 0.217 75 A C 2.175 179.818 177.584 0.100 0.000 1.175 75 A CA 1.751 53.866 52.037 0.131 0.000 0.627 75 A CB -0.512 18.557 19.000 0.114 0.000 0.815 75 A HN 0.617 nan 8.150 nan 0.000 0.443 76 E N -0.882 119.382 120.200 0.108 0.000 2.017 76 E HA -0.233 4.109 4.350 -0.012 0.000 0.193 76 E C 1.797 178.444 176.600 0.079 0.000 0.997 76 E CA 1.521 57.970 56.400 0.081 0.000 0.804 76 E CB -0.367 29.384 29.700 0.085 0.000 0.757 76 E HN 0.538 nan 8.360 nan 0.000 0.448 77 F N 1.465 121.428 119.950 0.021 0.000 2.085 77 F HA -0.223 4.296 4.527 -0.013 0.000 0.299 77 F C 1.749 177.559 175.800 0.018 0.000 1.096 77 F CA 1.622 59.632 58.000 0.016 0.000 1.227 77 F CB -0.229 38.780 39.000 0.015 0.000 0.983 77 F HN 0.045 nan 8.300 nan 0.000 0.482 78 L N 0.377 121.524 121.223 -0.126 0.000 2.610 78 L HA 0.175 4.508 4.340 -0.012 0.000 0.232 78 L C 1.408 178.176 176.870 -0.170 0.000 1.149 78 L CA 0.479 55.189 54.840 -0.217 0.000 0.872 78 L CB -1.250 40.817 42.059 0.014 0.000 0.992 78 L HN 0.434 nan 8.230 nan 0.000 0.447 79 G N 1.154 109.872 108.800 -0.136 0.000 2.350 79 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.298 79 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.298 79 G C -0.066 174.809 174.900 -0.041 0.000 1.037 79 G CA 0.062 45.112 45.100 -0.083 0.000 1.074 79 G HN 0.471 nan 8.290 nan 0.000 0.511 80 E N -0.393 119.799 120.200 -0.013 0.000 2.202 80 E HA 0.421 4.764 4.350 -0.012 0.000 0.272 80 E C -0.636 175.969 176.600 0.009 0.000 0.951 80 E CA -2.051 54.351 56.400 0.004 0.000 0.813 80 E CB 1.357 31.072 29.700 0.024 0.000 1.151 80 E HN 0.045 nan 8.360 nan 0.000 0.398 81 P HA -0.308 nan 4.420 nan 0.000 0.227 81 P C 0.578 177.885 177.300 0.012 0.000 1.106 81 P CA 2.027 65.131 63.100 0.007 0.000 0.998 81 P CB 0.225 31.929 31.700 0.007 0.000 0.769 82 Q N -4.307 115.505 119.800 0.021 0.000 7.952 82 Q HA -0.043 4.290 4.340 -0.012 0.000 0.369 82 Q C -1.351 174.670 176.000 0.035 0.000 0.943 82 Q CA 0.827 56.646 55.803 0.027 0.000 0.540 82 Q CB -0.395 28.355 28.738 0.019 0.000 0.157 82 Q HN 0.356 nan 8.270 nan 0.000 0.899 83 Q N 0.320 120.135 119.800 0.025 0.000 3.195 83 Q HA 0.126 4.459 4.340 -0.012 0.000 0.175 83 Q C -1.889 174.118 176.000 0.013 0.000 1.010 83 Q CA -0.304 55.514 55.803 0.025 0.000 1.149 83 Q CB -0.581 28.179 28.738 0.037 0.000 2.015 83 Q HN 0.335 nan 8.270 nan 0.000 0.571 84 N N 4.008 122.712 118.700 0.006 0.000 2.442 84 N HA 0.161 4.894 4.740 -0.012 0.000 0.265 84 N C -1.868 173.647 175.510 0.007 0.000 1.138 84 N CA -1.011 52.039 53.050 0.000 0.000 0.956 84 N CB 1.274 39.753 38.487 -0.014 0.000 1.067 84 N HN 0.437 nan 8.380 nan 0.000 0.474 85 P HA 0.037 nan 4.420 nan 0.000 0.231 85 P C 0.087 177.390 177.300 0.005 0.000 1.168 85 P CA 0.771 63.872 63.100 0.002 0.000 0.779 85 P CB 0.450 32.145 31.700 -0.008 0.000 0.844 86 D N -0.448 119.960 120.400 0.014 0.000 2.333 86 D HA 0.028 4.661 4.640 -0.012 0.000 0.208 86 D C 0.684 177.013 176.300 0.049 0.000 0.984 86 D CA 0.572 54.594 54.000 0.036 0.000 0.873 86 D CB 0.129 40.946 40.800 0.029 0.000 0.935 86 D HN 0.231 nan 8.370 nan 0.000 0.521 87 R N 1.455 121.968 120.500 0.022 0.000 2.564 87 R HA 0.256 4.588 4.340 -0.012 0.000 0.282 87 R C -2.466 173.852 176.300 0.031 0.000 1.573 87 R CA -1.217 54.898 56.100 0.025 0.000 1.588 87 R CB 1.860 32.136 30.300 -0.039 0.000 1.154 87 R HN 0.064 nan 8.270 nan 0.000 0.606 88 P HA 0.050 nan 4.420 nan 0.000 0.274 88 P C 0.118 177.435 177.300 0.028 0.000 1.256 88 P CA -0.362 62.771 63.100 0.054 0.000 0.795 88 P CB 0.832 32.586 31.700 0.089 0.000 1.038 89 V N 2.296 122.196 119.914 -0.023 0.000 2.540 89 V HA 0.026 4.139 4.120 -0.012 0.000 0.297 89 V C -1.812 174.253 176.094 -0.050 0.000 1.024 89 V CA -0.709 61.501 62.300 -0.149 0.000 1.105 89 V CB -0.681 30.849 31.823 -0.488 0.000 0.938 89 V HN 0.570 nan 8.190 nan 0.000 0.482 90 P HA 0.056 nan 4.420 nan 0.000 0.264 90 P C -0.612 176.765 177.300 0.128 0.000 1.193 90 P CA 0.005 63.145 63.100 0.066 0.000 0.763 90 P CB 0.195 31.911 31.700 0.026 0.000 0.810 91 F N 5.124 125.116 119.950 0.071 0.000 2.424 91 F HA 0.293 4.814 4.527 -0.010 0.000 0.356 91 F C -0.164 175.699 175.800 0.105 0.000 1.110 91 F CA -0.314 57.760 58.000 0.123 0.000 1.161 91 F CB 0.291 39.383 39.000 0.153 0.000 1.115 91 F HN 0.116 nan 8.300 nan 0.000 0.507 92 I N 8.223 128.690 120.570 -0.171 0.000 2.339 92 I HA 0.335 4.498 4.170 -0.012 0.000 0.290 92 I C -0.240 175.792 176.117 -0.143 0.000 0.994 92 I CA -0.662 60.618 61.300 -0.034 0.000 1.191 92 I CB 1.209 39.275 38.000 0.110 0.000 1.343 92 I HN 0.500 nan 8.210 nan 0.000 0.458 93 I N 4.954 125.453 120.570 -0.118 0.000 2.389 93 I HA 0.461 4.623 4.170 -0.012 0.000 0.288 93 I C 0.604 176.426 176.117 -0.492 0.000 0.999 93 I CA -0.506 60.695 61.300 -0.164 0.000 1.129 93 I CB 2.170 40.209 38.000 0.065 0.000 1.288 93 I HN 0.624 nan 8.210 nan 0.000 0.444 94 G N 5.242 113.483 108.800 -0.931 0.000 2.389 94 G HA2 0.596 4.549 3.960 -0.012 0.000 0.317 94 G HA3 0.596 4.549 3.960 -0.012 0.000 0.317 94 G C -0.859 173.833 174.900 -0.346 0.000 1.137 94 G CA -0.312 44.123 45.100 -1.107 0.000 0.870 94 G HN 0.348 nan 8.290 nan 0.000 0.496 95 V N 1.099 120.904 119.914 -0.182 0.000 2.482 95 V HA 0.719 4.831 4.120 -0.012 0.000 0.295 95 V C 0.247 176.310 176.094 -0.052 0.000 1.026 95 V CA -0.607 61.654 62.300 -0.065 0.000 0.856 95 V CB 0.869 32.675 31.823 -0.029 0.000 1.001 95 V HN 1.162 nan 8.190 nan 0.000 0.424 96 A N 3.322 126.101 122.820 -0.068 0.000 2.387 96 A HA 1.104 5.417 4.320 -0.012 0.000 0.303 96 A C 0.195 177.545 177.584 -0.389 0.000 1.145 96 A CA -0.183 51.777 52.037 -0.128 0.000 0.801 96 A CB 2.038 21.039 19.000 0.002 0.000 1.342 96 A HN 1.989 nan 8.150 nan 0.000 0.440 97 G N -1.097 107.451 108.800 -0.420 0.000 2.369 97 G HA2 0.481 4.433 3.960 -0.012 0.000 0.307 97 G HA3 0.481 4.433 3.960 -0.012 0.000 0.307 97 G C -0.132 174.637 174.900 -0.217 0.000 1.327 97 G CA 0.057 44.788 45.100 -0.615 0.000 0.963 97 G HN 1.639 nan 8.290 nan 0.000 0.590 98 S N -1.524 114.103 115.700 -0.121 0.000 2.569 98 S HA 0.371 4.834 4.470 -0.012 0.000 0.274 98 S C 1.171 175.818 174.600 0.079 0.000 1.353 98 S CA 0.081 58.287 58.200 0.010 0.000 1.023 98 S CB 0.626 63.892 63.200 0.110 0.000 0.876 98 S HN 1.433 nan 8.310 nan 0.000 0.540 99 V N 3.982 123.965 119.914 0.116 0.000 2.814 99 V HA 0.277 4.389 4.120 -0.012 0.000 0.307 99 V C 1.333 177.614 176.094 0.313 0.000 1.089 99 V CA 1.401 63.826 62.300 0.209 0.000 1.212 99 V CB 0.018 31.966 31.823 0.209 0.000 0.912 99 V HN 1.609 nan 8.190 nan 0.000 0.497 100 A N 3.443 126.452 122.820 0.316 0.000 3.383 100 A HA -0.164 4.149 4.320 -0.012 0.000 0.264 100 A C 1.258 179.091 177.584 0.416 0.000 1.154 100 A CA 1.090 53.351 52.037 0.373 0.000 1.179 100 A CB -1.925 17.377 19.000 0.503 0.000 1.133 100 A HN 1.315 nan 8.150 nan 0.000 0.933 101 V N -0.646 119.467 119.914 0.331 0.000 3.541 101 V HA 0.426 4.539 4.120 -0.012 0.000 0.267 101 V C 1.746 178.017 176.094 0.294 0.000 1.213 101 V CA 2.350 64.885 62.300 0.392 0.000 1.149 101 V CB -0.016 31.932 31.823 0.208 0.000 0.822 101 V HN 2.455 nan 8.190 nan 0.000 0.462 102 G N 0.223 109.134 108.800 0.184 0.000 2.131 102 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.201 102 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.201 102 G C 0.670 175.612 174.900 0.070 0.000 1.000 102 G CA 0.460 45.620 45.100 0.100 0.000 0.680 102 G HN 0.470 nan 8.290 nan 0.000 0.514 103 K N 0.777 121.213 120.400 0.060 0.000 2.063 103 K HA -0.110 4.203 4.320 -0.012 0.000 0.208 103 K C 2.829 179.449 176.600 0.033 0.000 1.048 103 K CA 1.882 58.190 56.287 0.035 0.000 0.928 103 K CB -0.246 32.261 32.500 0.012 0.000 0.713 103 K HN 0.637 nan 8.250 nan 0.000 0.442 104 S N 0.281 115.997 115.700 0.027 0.000 2.423 104 S HA -0.111 4.352 4.470 -0.012 0.000 0.231 104 S C 1.999 176.595 174.600 -0.008 0.000 1.014 104 S CA 1.498 59.704 58.200 0.011 0.000 0.965 104 S CB -0.409 62.793 63.200 0.003 0.000 0.785 104 S HN 0.155 nan 8.310 nan 0.000 0.495 105 T N 2.318 116.866 114.554 -0.011 0.000 2.770 105 T HA -0.028 4.314 4.350 -0.012 0.000 0.258 105 T C 2.026 176.712 174.700 -0.022 0.000 1.039 105 T CA 1.742 63.817 62.100 -0.041 0.000 1.143 105 T CB -0.923 67.908 68.868 -0.061 0.000 0.866 105 T HN 0.528 nan 8.240 nan 0.000 0.428 106 T N 2.215 116.810 114.554 0.068 0.000 2.699 106 T HA -0.139 4.204 4.350 -0.012 0.000 0.268 106 T C 2.282 177.059 174.700 0.130 0.000 1.036 106 T CA 1.390 63.611 62.100 0.201 0.000 1.147 106 T CB -0.501 68.496 68.868 0.215 0.000 0.862 106 T HN 0.423 nan 8.240 nan 0.000 0.446 107 A N 1.267 124.120 122.820 0.056 0.000 1.897 107 A HA 0.004 4.317 4.320 -0.012 0.000 0.215 107 A C 2.383 179.961 177.584 -0.010 0.000 1.181 107 A CA 1.064 53.118 52.037 0.028 0.000 0.620 107 A CB -0.420 18.589 19.000 0.014 0.000 0.821 107 A HN 0.365 nan 8.150 nan 0.000 0.443 108 R N -0.586 119.895 120.500 -0.031 0.000 2.096 108 R HA -0.087 4.246 4.340 -0.012 0.000 0.235 108 R C 2.028 178.271 176.300 -0.095 0.000 1.127 108 R CA 1.494 57.557 56.100 -0.061 0.000 0.968 108 R CB -0.455 29.805 30.300 -0.066 0.000 0.861 108 R HN 0.400 nan 8.270 nan 0.000 0.440 109 V N 1.161 120.997 119.914 -0.130 0.000 2.307 109 V HA -0.221 3.892 4.120 -0.012 0.000 0.245 109 V C 2.188 178.203 176.094 -0.131 0.000 1.045 109 V CA 1.393 63.565 62.300 -0.215 0.000 1.024 109 V CB -0.454 31.068 31.823 -0.501 0.000 0.651 109 V HN 0.232 nan 8.190 nan 0.000 0.449 110 L N 0.230 121.442 121.223 -0.019 0.000 2.013 110 L HA -0.258 4.074 4.340 -0.012 0.000 0.212 110 L C 2.568 179.373 176.870 -0.108 0.000 1.073 110 L CA 2.424 57.267 54.840 0.005 0.000 0.753 110 L CB -0.861 41.236 42.059 0.065 0.000 0.890 110 L HN 0.446 nan 8.230 nan 0.000 0.432 111 Q N -1.029 118.712 119.800 -0.099 0.000 2.135 111 Q HA -0.244 4.089 4.340 -0.012 0.000 0.204 111 Q C 2.031 177.935 176.000 -0.160 0.000 0.981 111 Q CA 1.970 57.694 55.803 -0.130 0.000 0.856 111 Q CB -0.175 28.511 28.738 -0.088 0.000 0.902 111 Q HN 0.658 nan 8.270 nan 0.000 0.425 112 A N 0.555 123.293 122.820 -0.137 0.000 1.929 112 A HA -0.076 4.236 4.320 -0.012 0.000 0.216 112 A C 2.045 179.542 177.584 -0.146 0.000 1.176 112 A CA 0.852 52.813 52.037 -0.128 0.000 0.628 112 A CB -0.509 18.424 19.000 -0.113 0.000 0.816 112 A HN 0.420 nan 8.150 nan 0.000 0.444 113 L N -0.382 120.746 121.223 -0.159 0.000 1.994 113 L HA -0.177 4.155 4.340 -0.012 0.000 0.208 113 L C 2.542 179.196 176.870 -0.359 0.000 1.071 113 L CA 1.215 55.954 54.840 -0.169 0.000 0.745 113 L CB -0.690 41.308 42.059 -0.102 0.000 0.892 113 L HN 0.364 nan 8.230 nan 0.000 0.431 114 L N -0.191 120.703 121.223 -0.549 0.000 2.083 114 L HA -0.181 4.152 4.340 -0.012 0.000 0.209 114 L C 2.745 179.226 176.870 -0.650 0.000 1.083 114 L CA 1.106 55.331 54.840 -1.024 0.000 0.752 114 L CB -0.848 40.636 42.059 -0.959 0.000 0.899 114 L HN 0.259 nan 8.230 nan 0.000 0.433 115 A N 0.006 122.623 122.820 -0.338 0.000 2.119 115 A HA -0.097 4.216 4.320 -0.012 0.000 0.217 115 A C 2.199 179.755 177.584 -0.046 0.000 1.153 115 A CA 0.890 52.819 52.037 -0.180 0.000 0.692 115 A CB -0.341 18.581 19.000 -0.129 0.000 0.799 115 A HN 0.345 nan 8.150 nan 0.000 0.458 116 R N -1.813 118.653 120.500 -0.057 0.000 2.359 116 R HA 0.068 4.401 4.340 -0.012 0.000 0.231 116 R C -0.270 176.141 176.300 0.185 0.000 0.913 116 R CA -0.614 55.544 56.100 0.097 0.000 1.075 116 R CB 0.117 30.443 30.300 0.044 0.000 1.087 116 R HN 0.540 nan 8.270 nan 0.000 0.515 117 W N 1.369 122.622 121.300 -0.079 0.000 2.005 117 W HA -0.086 4.570 4.660 -0.006 0.000 0.358 117 W C 1.529 177.962 176.519 -0.143 0.000 1.343 117 W CA -0.762 56.510 57.345 -0.122 0.000 1.355 117 W CB -0.018 29.273 29.460 -0.280 0.000 1.263 117 W HN 0.021 nan 8.180 nan 0.000 0.643 118 D N -0.401 120.088 120.400 0.148 0.000 2.108 118 D HA -0.225 4.407 4.640 -0.012 0.000 0.190 118 D C 1.959 178.122 176.300 -0.228 0.000 0.995 118 D CA 2.005 55.978 54.000 -0.045 0.000 0.834 118 D CB -0.592 40.220 40.800 0.020 0.000 0.967 118 D HN 0.512 nan 8.370 nan 0.000 0.446 119 H N -0.053 118.953 119.070 -0.106 0.000 2.563 119 H HA -0.056 4.493 4.556 -0.013 0.000 0.272 119 H C -0.274 175.023 175.328 -0.053 0.000 1.005 119 H CA 0.771 56.763 56.048 -0.094 0.000 1.171 119 H CB -0.710 29.062 29.762 0.016 0.000 1.351 119 H HN 0.242 nan 8.280 nan 0.000 0.602 120 H N 0.009 119.022 119.070 -0.094 0.000 2.702 120 H HA -0.078 4.472 4.556 -0.011 0.000 0.328 120 H C -2.191 172.988 175.328 -0.247 0.000 1.111 120 H CA 0.520 56.490 56.048 -0.130 0.000 1.109 120 H CB -1.670 28.073 29.762 -0.032 0.000 1.606 120 H HN 0.551 nan 8.280 nan 0.000 0.399 121 P HA 0.058 nan 4.420 nan 0.000 0.268 121 P C 0.553 177.799 177.300 -0.090 0.000 1.204 121 P CA -0.098 62.828 63.100 -0.290 0.000 0.768 121 P CB 0.694 32.227 31.700 -0.277 0.000 0.842 122 R N 2.721 123.216 120.500 -0.009 0.000 2.399 122 R HA 0.240 4.573 4.340 -0.012 0.000 0.324 122 R C -1.025 175.258 176.300 -0.028 0.000 1.030 122 R CA -0.098 55.995 56.100 -0.012 0.000 0.984 122 R CB -0.271 30.034 30.300 0.009 0.000 0.961 122 R HN 0.245 nan 8.270 nan 0.000 0.433 123 V N 5.374 125.254 119.914 -0.057 0.000 2.326 123 V HA 0.209 4.322 4.120 -0.012 0.000 0.281 123 V C -0.440 175.629 176.094 -0.043 0.000 1.015 123 V CA -0.863 61.398 62.300 -0.065 0.000 0.823 123 V CB 1.268 33.011 31.823 -0.132 0.000 1.009 123 V HN 0.776 nan 8.190 nan 0.000 0.436 124 D N 3.425 123.818 120.400 -0.012 0.000 2.253 124 D HA 0.629 5.262 4.640 -0.012 0.000 0.249 124 D C -0.635 175.679 176.300 0.023 0.000 1.049 124 D CA -0.257 53.748 54.000 0.008 0.000 0.929 124 D CB 2.611 43.431 40.800 0.032 0.000 1.176 124 D HN 0.399 nan 8.370 nan 0.000 0.437 125 L N 1.735 122.975 121.223 0.028 0.000 2.406 125 L HA 0.487 4.819 4.340 -0.012 0.000 0.272 125 L C -1.646 175.255 176.870 0.051 0.000 0.980 125 L CA -0.566 54.293 54.840 0.031 0.000 0.831 125 L CB 1.799 43.860 42.059 0.003 0.000 1.253 125 L HN 0.111 nan 8.230 nan 0.000 0.406 126 V N 2.881 122.843 119.914 0.079 0.000 2.735 126 V HA 0.718 4.830 4.120 -0.012 0.000 0.310 126 V C -0.157 175.986 176.094 0.080 0.000 1.061 126 V CA -0.292 62.056 62.300 0.079 0.000 0.913 126 V CB 2.483 34.388 31.823 0.138 0.000 1.005 126 V HN 0.874 nan 8.190 nan 0.000 0.428 127 T N -1.207 113.388 114.554 0.067 0.000 2.824 127 T HA 0.312 4.655 4.350 -0.012 0.000 0.280 127 T C 0.954 175.733 174.700 0.131 0.000 0.995 127 T CA 0.132 62.285 62.100 0.089 0.000 1.009 127 T CB 1.406 70.330 68.868 0.092 0.000 0.955 127 T HN 0.853 nan 8.240 nan 0.000 0.452 128 T N -1.487 113.156 114.554 0.150 0.000 3.163 128 T HA -0.065 4.278 4.350 -0.012 0.000 0.260 128 T C 1.210 176.085 174.700 0.292 0.000 1.156 128 T CA 0.684 62.927 62.100 0.238 0.000 1.072 128 T CB -0.579 68.299 68.868 0.017 0.000 0.937 128 T HN 0.753 nan 8.240 nan 0.000 0.528 129 D N 1.680 122.176 120.400 0.160 0.000 2.269 129 D HA 0.020 4.652 4.640 -0.012 0.000 0.208 129 D C 2.151 178.414 176.300 -0.062 0.000 0.963 129 D CA 0.834 54.837 54.000 0.004 0.000 0.864 129 D CB -1.152 39.570 40.800 -0.131 0.000 0.936 129 D HN 0.480 nan 8.370 nan 0.000 0.505 130 G N -0.758 108.011 108.800 -0.052 0.000 2.501 130 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.220 130 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.220 130 G C 0.847 175.493 174.900 -0.424 0.000 1.114 130 G CA 0.179 45.126 45.100 -0.254 0.000 0.757 130 G HN 0.327 nan 8.290 nan 0.000 0.559 131 F N 0.084 120.014 119.950 -0.033 0.000 2.653 131 F HA 0.432 4.952 4.527 -0.012 0.000 0.304 131 F C 1.060 176.815 175.800 -0.075 0.000 1.092 131 F CA -0.705 57.272 58.000 -0.039 0.000 1.279 131 F CB 0.280 39.270 39.000 -0.016 0.000 1.044 131 F HN -0.125 nan 8.300 nan 0.000 0.564 132 L N 0.296 121.489 121.223 -0.049 0.000 2.483 132 L HA -0.040 4.292 4.340 -0.012 0.000 0.276 132 L C 0.057 176.799 176.870 -0.213 0.000 1.213 132 L CA -0.081 54.561 54.840 -0.330 0.000 0.843 132 L CB 0.179 41.939 42.059 -0.499 0.000 1.107 132 L HN 0.100 nan 8.230 nan 0.000 0.487 133 Y N 3.107 123.344 120.300 -0.105 0.000 2.597 133 Y HA 0.008 4.551 4.550 -0.012 0.000 0.336 133 Y C -1.493 174.362 175.900 -0.076 0.000 1.216 133 Y CA -1.585 56.478 58.100 -0.061 0.000 1.463 133 Y CB -0.089 38.337 38.460 -0.057 0.000 1.303 133 Y HN 0.429 nan 8.280 nan 0.000 0.576 134 P HA -0.016 nan 4.420 nan 0.000 0.271 134 P C -0.250 177.060 177.300 0.016 0.000 1.244 134 P CA -0.100 63.031 63.100 0.052 0.000 0.793 134 P CB 0.829 32.553 31.700 0.040 0.000 0.984 135 N N 0.264 118.948 118.700 -0.025 0.000 2.223 135 N HA -0.124 4.609 4.740 -0.012 0.000 0.185 135 N C 1.731 177.219 175.510 -0.036 0.000 1.016 135 N CA 1.646 54.664 53.050 -0.052 0.000 0.863 135 N CB -0.970 37.480 38.487 -0.061 0.000 0.983 135 N HN 0.467 nan 8.380 nan 0.000 0.429 136 A N 0.471 123.276 122.820 -0.025 0.000 1.929 136 A HA -0.076 4.237 4.320 -0.012 0.000 0.216 136 A C 2.187 179.744 177.584 -0.044 0.000 1.176 136 A CA 1.332 53.353 52.037 -0.027 0.000 0.628 136 A CB -0.313 18.675 19.000 -0.020 0.000 0.816 136 A HN 0.226 nan 8.150 nan 0.000 0.444 137 E N 0.305 120.477 120.200 -0.048 0.000 2.107 137 E HA -0.045 4.298 4.350 -0.012 0.000 0.191 137 E C 1.798 178.319 176.600 -0.133 0.000 0.982 137 E CA 0.942 57.278 56.400 -0.107 0.000 0.809 137 E CB -0.407 29.221 29.700 -0.119 0.000 0.756 137 E HN 0.568 nan 8.360 nan 0.000 0.459 138 L N 0.223 121.407 121.223 -0.066 0.000 2.046 138 L HA -0.188 4.145 4.340 -0.012 0.000 0.208 138 L C 2.677 179.505 176.870 -0.070 0.000 1.077 138 L CA 1.508 56.313 54.840 -0.058 0.000 0.747 138 L CB -0.486 41.546 42.059 -0.045 0.000 0.896 138 L HN 0.228 nan 8.230 nan 0.000 0.432 139 Q N 0.401 120.165 119.800 -0.061 0.000 2.096 139 Q HA -0.248 4.085 4.340 -0.012 0.000 0.204 139 Q C 2.275 178.245 176.000 -0.051 0.000 0.982 139 Q CA 1.671 57.444 55.803 -0.050 0.000 0.850 139 Q CB -0.175 28.542 28.738 -0.036 0.000 0.901 139 Q HN 0.220 nan 8.270 nan 0.000 0.422 140 R N -0.334 120.128 120.500 -0.065 0.000 2.091 140 R HA -0.085 4.247 4.340 -0.012 0.000 0.238 140 R C 1.499 177.755 176.300 -0.073 0.000 1.136 140 R CA 1.549 57.608 56.100 -0.068 0.000 0.959 140 R CB 0.003 30.253 30.300 -0.083 0.000 0.856 140 R HN 0.168 nan 8.270 nan 0.000 0.437 141 R N 0.046 120.489 120.500 -0.094 0.000 2.320 141 R HA 0.118 4.450 4.340 -0.012 0.000 0.211 141 R C -0.135 176.131 176.300 -0.057 0.000 0.931 141 R CA 0.348 56.395 56.100 -0.088 0.000 1.071 141 R CB -0.132 30.093 30.300 -0.125 0.000 1.025 141 R HN 0.417 nan 8.270 nan 0.000 0.495 142 N N 0.193 118.865 118.700 -0.047 0.000 2.735 142 N HA -0.183 4.549 4.740 -0.012 0.000 0.248 142 N C -0.258 175.230 175.510 -0.035 0.000 1.083 142 N CA 0.116 53.148 53.050 -0.030 0.000 0.703 142 N CB -0.746 37.729 38.487 -0.020 0.000 1.005 142 N HN 0.246 nan 8.380 nan 0.000 0.550 143 L N -0.564 120.628 121.223 -0.051 0.000 3.014 143 L HA 0.259 4.591 4.340 -0.012 0.000 0.263 143 L C 1.502 178.325 176.870 -0.078 0.000 1.207 143 L CA -0.429 54.376 54.840 -0.057 0.000 1.017 143 L CB 0.097 42.135 42.059 -0.034 0.000 1.360 143 L HN 0.286 nan 8.230 nan 0.000 0.560 144 M N -0.603 118.922 119.600 -0.125 0.000 2.460 144 M HA -0.099 4.373 4.480 -0.012 0.000 0.263 144 M C 1.038 177.152 176.300 -0.309 0.000 1.071 144 M CA 1.571 56.743 55.300 -0.213 0.000 1.096 144 M CB -0.857 31.586 32.600 -0.261 0.000 1.408 144 M HN 0.317 nan 8.290 nan 0.000 0.463 145 H N -1.004 118.102 119.070 0.059 0.000 2.487 145 H HA 0.270 4.819 4.556 -0.012 0.000 0.290 145 H C 0.466 175.804 175.328 0.016 0.000 1.081 145 H CA -0.031 56.064 56.048 0.078 0.000 1.116 145 H CB 0.429 30.223 29.762 0.053 0.000 1.560 145 H HN 0.063 nan 8.280 nan 0.000 0.548 146 R N 0.561 121.083 120.500 0.036 0.000 2.592 146 R HA 0.134 4.467 4.340 -0.012 0.000 0.439 146 R C -0.315 176.104 176.300 0.198 0.000 0.995 146 R CA -0.267 55.829 56.100 -0.007 0.000 1.141 146 R CB 0.606 30.719 30.300 -0.312 0.000 1.495 146 R HN 0.153 nan 8.270 nan 0.000 0.579 147 K N 0.716 121.184 120.400 0.112 0.000 2.484 147 K HA 0.111 4.423 4.320 -0.012 0.000 0.280 147 K C 1.036 177.678 176.600 0.069 0.000 1.013 147 K CA 1.315 57.592 56.287 -0.018 0.000 1.029 147 K CB 0.441 32.895 32.500 -0.077 0.000 0.902 147 K HN 0.421 nan 8.250 nan 0.000 0.481 148 G N 2.984 111.739 108.800 -0.076 0.000 2.258 148 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.233 148 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.233 148 G C -0.035 174.981 174.900 0.193 0.000 1.006 148 G CA -0.493 44.660 45.100 0.088 0.000 0.620 148 G HN 0.475 nan 8.290 nan 0.000 0.511 149 F N 1.669 121.656 119.950 0.062 0.000 2.506 149 F HA 0.411 4.931 4.527 -0.012 0.000 0.351 149 F C -0.281 175.639 175.800 0.199 0.000 1.136 149 F CA -1.034 57.024 58.000 0.097 0.000 1.298 149 F CB 0.575 39.602 39.000 0.044 0.000 1.145 149 F HN -0.141 nan 8.300 nan 0.000 0.593 150 P HA -0.222 nan 4.420 nan 0.000 0.216 150 P C 1.228 178.718 177.300 0.317 0.000 1.150 150 P CA 1.723 64.999 63.100 0.293 0.000 0.843 150 P CB -0.034 31.762 31.700 0.159 0.000 0.787 151 E N -0.199 120.156 120.200 0.260 0.000 2.482 151 E HA -0.062 4.281 4.350 -0.012 0.000 0.196 151 E C 1.150 177.888 176.600 0.229 0.000 1.047 151 E CA 1.073 57.602 56.400 0.215 0.000 0.869 151 E CB -0.718 29.073 29.700 0.151 0.000 0.836 151 E HN 0.310 nan 8.360 nan 0.000 0.520 152 S N -0.742 115.045 115.700 0.145 0.000 2.575 152 S HA 0.073 4.536 4.470 -0.012 0.000 0.215 152 S C 0.123 174.559 174.600 -0.274 0.000 0.966 152 S CA -0.569 57.622 58.200 -0.014 0.000 0.911 152 S CB -0.497 62.600 63.200 -0.170 0.000 0.780 152 S HN 0.186 nan 8.310 nan 0.000 0.514 153 Y N 1.742 121.962 120.300 -0.133 0.000 2.420 153 Y HA 0.493 5.036 4.550 -0.012 0.000 0.334 153 Y C 0.485 175.979 175.900 -0.678 0.000 1.094 153 Y CA -1.400 56.488 58.100 -0.353 0.000 1.126 153 Y CB 0.677 39.044 38.460 -0.155 0.000 1.217 153 Y HN 0.042 nan 8.280 nan 0.000 0.462 154 N N 2.887 121.185 118.700 -0.670 0.000 2.739 154 N HA 0.050 4.783 4.740 -0.012 0.000 0.266 154 N C 0.721 176.186 175.510 -0.075 0.000 1.168 154 N CA 0.253 53.057 53.050 -0.410 0.000 1.055 154 N CB 0.049 38.396 38.487 -0.232 0.000 1.393 154 N HN 0.717 nan 8.380 nan 0.000 0.514 155 R N 1.569 122.046 120.500 -0.037 0.000 2.081 155 R HA -0.074 4.259 4.340 -0.012 0.000 0.235 155 R C 1.754 178.016 176.300 -0.064 0.000 1.131 155 R CA 1.243 57.306 56.100 -0.062 0.000 0.960 155 R CB 0.071 30.352 30.300 -0.031 0.000 0.856 155 R HN 0.431 nan 8.270 nan 0.000 0.436 156 R N 0.406 120.906 120.500 0.001 0.000 2.096 156 R HA -0.155 4.178 4.340 -0.012 0.000 0.240 156 R C 2.383 178.693 176.300 0.017 0.000 1.139 156 R CA 1.719 57.828 56.100 0.015 0.000 0.952 156 R CB -0.449 29.884 30.300 0.054 0.000 0.854 156 R HN 0.247 nan 8.270 nan 0.000 0.436 157 A N 0.895 123.749 122.820 0.057 0.000 1.902 157 A HA -0.164 4.149 4.320 -0.012 0.000 0.217 157 A C 2.055 179.625 177.584 -0.023 0.000 1.181 157 A CA 1.219 53.334 52.037 0.130 0.000 0.623 157 A CB -0.489 18.674 19.000 0.272 0.000 0.818 157 A HN 0.282 nan 8.150 nan 0.000 0.443 158 L N -1.287 119.713 121.223 -0.370 0.000 2.027 158 L HA -0.103 4.230 4.340 -0.012 0.000 0.206 158 L C 2.361 178.998 176.870 -0.390 0.000 1.074 158 L CA 2.727 56.967 54.840 -1.000 0.000 0.745 158 L CB -0.578 40.959 42.059 -0.871 0.000 0.898 158 L HN 0.394 nan 8.230 nan 0.000 0.433 159 M N -0.292 119.182 119.600 -0.210 0.000 2.086 159 M HA -0.172 4.300 4.480 -0.012 0.000 0.261 159 M C 2.444 178.715 176.300 -0.049 0.000 1.067 159 M CA 1.681 56.912 55.300 -0.115 0.000 1.116 159 M CB -0.527 32.018 32.600 -0.092 0.000 1.348 159 M HN 0.192 nan 8.290 nan 0.000 0.407 160 R N -1.338 119.158 120.500 -0.006 0.000 2.113 160 R HA -0.230 4.103 4.340 -0.012 0.000 0.244 160 R C 2.176 178.513 176.300 0.062 0.000 1.142 160 R CA 2.233 58.358 56.100 0.041 0.000 0.953 160 R CB -0.852 29.502 30.300 0.091 0.000 0.860 160 R HN 0.486 nan 8.270 nan 0.000 0.438 161 F N 0.713 120.648 119.950 -0.026 0.000 2.069 161 F HA -0.238 4.282 4.527 -0.012 0.000 0.298 161 F C 1.986 177.787 175.800 0.002 0.000 1.113 161 F CA 1.619 59.638 58.000 0.032 0.000 1.214 161 F CB -0.383 38.687 39.000 0.118 0.000 0.978 161 F HN -0.231 nan 8.300 nan 0.000 0.474 162 V N -0.326 119.545 119.914 -0.072 0.000 2.548 162 V HA -0.250 3.863 4.120 -0.012 0.000 0.249 162 V C 2.271 178.279 176.094 -0.144 0.000 1.055 162 V CA 2.162 64.380 62.300 -0.137 0.000 1.065 162 V CB -1.148 30.684 31.823 0.016 0.000 0.681 162 V HN 0.437 nan 8.190 nan 0.000 0.462 163 T N -0.395 114.100 114.554 -0.099 0.000 2.746 163 T HA -0.223 4.120 4.350 -0.012 0.000 0.267 163 T C 2.165 176.810 174.700 -0.093 0.000 1.039 163 T CA 1.959 64.013 62.100 -0.076 0.000 1.142 163 T CB -0.324 68.517 68.868 -0.044 0.000 0.866 163 T HN 0.534 nan 8.240 nan 0.000 0.444 164 S N 0.538 116.169 115.700 -0.115 0.000 2.353 164 S HA -0.135 4.327 4.470 -0.012 0.000 0.222 164 S C 2.191 176.703 174.600 -0.146 0.000 1.035 164 S CA 1.508 59.644 58.200 -0.108 0.000 1.025 164 S CB -0.652 62.490 63.200 -0.097 0.000 0.902 164 S HN 0.282 nan 8.310 nan 0.000 0.440 165 V N 1.870 121.621 119.914 -0.271 0.000 2.287 165 V HA -0.167 3.946 4.120 -0.012 0.000 0.248 165 V C 2.653 178.671 176.094 -0.126 0.000 1.053 165 V CA 2.300 64.462 62.300 -0.231 0.000 1.027 165 V CB -0.645 30.967 31.823 -0.350 0.000 0.646 165 V HN 0.507 nan 8.190 nan 0.000 0.447 166 K N 0.291 120.617 120.400 -0.123 0.000 2.155 166 K HA -0.112 4.200 4.320 -0.012 0.000 0.203 166 K C 2.194 178.723 176.600 -0.118 0.000 1.052 166 K CA 1.337 57.559 56.287 -0.108 0.000 0.948 166 K CB -0.139 32.304 32.500 -0.095 0.000 0.728 166 K HN 0.624 nan 8.250 nan 0.000 0.448 167 S N -0.827 114.821 115.700 -0.087 0.000 2.603 167 S HA 0.033 4.495 4.470 -0.012 0.000 0.229 167 S C 1.129 175.701 174.600 -0.046 0.000 0.972 167 S CA 0.691 58.854 58.200 -0.063 0.000 0.935 167 S CB 0.048 63.226 63.200 -0.038 0.000 0.769 167 S HN 0.460 nan 8.310 nan 0.000 0.536 168 G N 1.287 110.061 108.800 -0.043 0.000 2.131 168 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.223 168 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.223 168 G C 0.088 174.999 174.900 0.017 0.000 0.990 168 G CA 0.069 45.161 45.100 -0.013 0.000 0.671 168 G HN 1.416 nan 8.290 nan 0.000 0.521 169 S N -0.359 115.351 115.700 0.016 0.000 2.566 169 S HA 0.320 4.783 4.470 -0.012 0.000 0.280 169 S C 1.045 175.715 174.600 0.116 0.000 1.343 169 S CA 0.565 58.797 58.200 0.053 0.000 1.036 169 S CB 1.267 64.492 63.200 0.041 0.000 0.866 169 S HN 0.122 nan 8.310 nan 0.000 0.526 170 D N 0.146 120.641 120.400 0.158 0.000 2.224 170 D HA 0.047 4.680 4.640 -0.012 0.000 0.205 170 D C -0.140 176.355 176.300 0.325 0.000 0.965 170 D CA 1.480 55.639 54.000 0.265 0.000 0.852 170 D CB -0.117 40.801 40.800 0.197 0.000 0.947 170 D HN 0.718 nan 8.370 nan 0.000 0.494 171 Y N -0.496 119.854 120.300 0.083 0.000 2.390 171 Y HA 0.465 5.007 4.550 -0.012 0.000 0.324 171 Y C -1.826 174.107 175.900 0.055 0.000 1.151 171 Y CA -0.919 57.220 58.100 0.065 0.000 1.053 171 Y CB 1.268 39.768 38.460 0.067 0.000 1.277 171 Y HN -0.131 nan 8.280 nan 0.000 0.432 172 A N 3.943 126.630 122.820 -0.221 0.000 2.486 172 A HA 0.791 5.103 4.320 -0.012 0.000 0.300 172 A C -1.612 175.959 177.584 -0.022 0.000 1.048 172 A CA -0.605 51.382 52.037 -0.084 0.000 0.696 172 A CB 0.818 19.720 19.000 -0.164 0.000 1.278 172 A HN 0.786 nan 8.150 nan 0.000 0.405 173 C N 1.465 120.849 119.300 0.140 0.000 2.382 173 C HA 0.890 5.343 4.460 -0.012 0.000 0.327 173 C C 0.750 175.812 174.990 0.120 0.000 1.250 173 C CA -0.304 58.762 59.018 0.080 0.000 1.707 173 C CB 0.620 28.372 27.740 0.019 0.000 2.272 173 C HN 1.132 nan 8.230 nan 0.000 0.506 174 A N 4.203 126.907 122.820 -0.193 0.000 2.355 174 A HA 0.931 5.244 4.320 -0.012 0.000 0.324 174 A C -2.746 174.551 177.584 -0.477 0.000 1.117 174 A CA -1.285 50.398 52.037 -0.591 0.000 0.785 174 A CB 0.677 19.104 19.000 -0.955 0.000 1.254 174 A HN 0.644 nan 8.150 nan 0.000 0.453 175 P HA 0.431 nan 4.420 nan 0.000 0.277 175 P C -0.903 176.199 177.300 -0.331 0.000 1.276 175 P CA -0.360 62.519 63.100 -0.368 0.000 0.788 175 P CB 0.610 32.111 31.700 -0.331 0.000 1.114 176 V N 0.396 120.208 119.914 -0.171 0.000 2.525 176 V HA 0.269 4.382 4.120 -0.012 0.000 0.299 176 V C -0.910 175.183 176.094 -0.001 0.000 1.034 176 V CA -0.576 61.672 62.300 -0.087 0.000 0.863 176 V CB 1.185 32.970 31.823 -0.063 0.000 0.999 176 V HN 0.405 nan 8.190 nan 0.000 0.423 177 Y N 3.218 123.459 120.300 -0.100 0.000 2.334 177 Y HA 0.602 5.145 4.550 -0.012 0.000 0.328 177 Y C 0.541 176.426 175.900 -0.025 0.000 1.130 177 Y CA -0.081 57.968 58.100 -0.085 0.000 1.163 177 Y CB 1.861 40.249 38.460 -0.120 0.000 1.207 177 Y HN 0.624 nan 8.280 nan 0.000 0.471 178 S N 4.073 119.418 115.700 -0.592 0.000 2.474 178 S HA 0.257 4.720 4.470 -0.012 0.000 0.321 178 S C 0.217 174.461 174.600 -0.593 0.000 1.080 178 S CA -0.479 57.512 58.200 -0.348 0.000 1.106 178 S CB 0.245 63.375 63.200 -0.117 0.000 0.984 178 S HN 0.916 nan 8.310 nan 0.000 0.464 179 H N 3.411 122.376 119.070 -0.174 0.000 2.353 179 H HA -0.027 4.521 4.556 -0.012 0.000 0.300 179 H C 1.760 177.134 175.328 0.077 0.000 1.090 179 H CA 2.133 58.215 56.048 0.057 0.000 1.327 179 H CB 0.001 29.855 29.762 0.154 0.000 1.383 179 H HN 0.550 nan 8.280 nan 0.000 0.508 180 L N 0.046 121.313 121.223 0.073 0.000 2.017 180 L HA -0.187 4.145 4.340 -0.012 0.000 0.208 180 L C 1.527 178.373 176.870 -0.041 0.000 1.073 180 L CA 1.878 56.702 54.840 -0.027 0.000 0.745 180 L CB -0.341 41.566 42.059 -0.252 0.000 0.894 180 L HN 0.408 nan 8.230 nan 0.000 0.432 181 H N -2.193 116.928 119.070 0.085 0.000 2.539 181 H HA 0.031 4.579 4.556 -0.012 0.000 0.269 181 H C 0.046 175.413 175.328 0.065 0.000 0.980 181 H CA 0.401 56.492 56.048 0.073 0.000 1.152 181 H CB -0.145 29.610 29.762 -0.011 0.000 1.407 181 H HN 0.419 nan 8.280 nan 0.000 0.564 182 Y N 1.559 121.797 120.300 -0.102 0.000 3.689 182 Y HA -0.293 4.250 4.550 -0.012 0.000 0.221 182 Y C -0.935 174.839 175.900 -0.211 0.000 1.247 182 Y CA 0.794 58.798 58.100 -0.160 0.000 1.671 182 Y CB -1.234 37.074 38.460 -0.253 0.000 1.521 182 Y HN 0.326 nan 8.280 nan 0.000 0.632 183 D N -0.676 119.444 120.400 -0.467 0.000 2.728 183 D HA 0.325 4.958 4.640 -0.012 0.000 0.249 183 D C -0.543 175.593 176.300 -0.273 0.000 1.225 183 D CA -0.444 53.409 54.000 -0.245 0.000 0.748 183 D CB 0.972 41.708 40.800 -0.107 0.000 1.326 183 D HN -0.027 nan 8.370 nan 0.000 0.426 184 I N 1.732 122.292 120.570 -0.017 0.000 2.872 184 I HA 0.106 4.268 4.170 -0.012 0.000 0.291 184 I C 0.666 176.751 176.117 -0.054 0.000 1.216 184 I CA 0.275 61.578 61.300 0.005 0.000 1.424 184 I CB 0.002 38.020 38.000 0.031 0.000 1.351 184 I HN 0.337 nan 8.210 nan 0.000 0.592 185 I N 7.268 127.806 120.570 -0.053 0.000 2.315 185 I HA 0.214 4.377 4.170 -0.012 0.000 0.291 185 I C -2.072 174.020 176.117 -0.041 0.000 1.006 185 I CA -1.751 59.519 61.300 -0.050 0.000 1.265 185 I CB 0.920 38.900 38.000 -0.034 0.000 1.387 185 I HN 0.309 nan 8.210 nan 0.000 0.475 186 P HA 0.109 nan 4.420 nan 0.000 0.267 186 P C 0.832 178.118 177.300 -0.024 0.000 1.209 186 P CA 0.491 63.572 63.100 -0.031 0.000 0.763 186 P CB 0.712 32.392 31.700 -0.034 0.000 0.816 187 G N 2.160 110.950 108.800 -0.017 0.000 2.179 187 G HA2 -0.200 3.753 3.960 -0.012 0.000 0.260 187 G HA3 -0.200 3.753 3.960 -0.012 0.000 0.260 187 G C 0.430 175.323 174.900 -0.010 0.000 0.977 187 G CA 0.011 45.106 45.100 -0.008 0.000 0.641 187 G HN 0.861 nan 8.290 nan 0.000 0.533 188 A N 0.426 123.232 122.820 -0.023 0.000 2.354 188 A HA 0.677 4.990 4.320 -0.012 0.000 0.269 188 A C 0.363 177.921 177.584 -0.043 0.000 1.109 188 A CA 0.632 52.653 52.037 -0.027 0.000 0.800 188 A CB 0.368 19.350 19.000 -0.031 0.000 1.045 188 A HN 1.206 nan 8.150 nan 0.000 0.489 189 E N 1.803 121.980 120.200 -0.038 0.000 2.331 189 E HA 0.443 4.786 4.350 -0.012 0.000 0.275 189 E C -1.130 175.431 176.600 -0.065 0.000 0.895 189 E CA -0.793 55.572 56.400 -0.058 0.000 0.753 189 E CB 1.239 30.929 29.700 -0.016 0.000 1.216 189 E HN 0.612 nan 8.360 nan 0.000 0.434 190 Q N 2.490 122.228 119.800 -0.103 0.000 2.314 190 Q HA 0.373 4.705 4.340 -0.012 0.000 0.259 190 Q C -1.334 174.622 176.000 -0.073 0.000 0.951 190 Q CA -0.790 54.965 55.803 -0.081 0.000 0.909 190 Q CB 1.714 30.395 28.738 -0.094 0.000 1.236 190 Q HN 0.519 nan 8.270 nan 0.000 0.444 191 V N 4.811 124.678 119.914 -0.077 0.000 2.370 191 V HA 0.338 4.450 4.120 -0.012 0.000 0.279 191 V C -0.331 175.704 176.094 -0.099 0.000 1.029 191 V CA -0.637 61.562 62.300 -0.169 0.000 0.870 191 V CB 1.554 33.259 31.823 -0.196 0.000 0.984 191 V HN 0.567 nan 8.190 nan 0.000 0.451 192 V N 6.582 126.451 119.914 -0.074 0.000 2.384 192 V HA 0.501 4.613 4.120 -0.012 0.000 0.287 192 V C 0.115 176.143 176.094 -0.110 0.000 1.020 192 V CA -0.667 61.616 62.300 -0.028 0.000 0.850 192 V CB 1.708 33.599 31.823 0.114 0.000 0.987 192 V HN 0.807 nan 8.190 nan 0.000 0.436 193 R N 4.937 125.345 120.500 -0.153 0.000 2.312 193 R HA 0.338 4.671 4.340 -0.012 0.000 0.310 193 R C 0.185 176.147 176.300 -0.563 0.000 1.064 193 R CA -0.592 55.355 56.100 -0.253 0.000 0.983 193 R CB 0.425 30.562 30.300 -0.272 0.000 1.139 193 R HN 1.076 nan 8.270 nan 0.000 0.536 194 H N 0.198 119.280 119.070 0.020 0.000 2.284 194 H HA -0.107 4.441 4.556 -0.012 0.000 0.322 194 H C -2.340 173.006 175.328 0.030 0.000 0.973 194 H CA -0.526 55.533 56.048 0.018 0.000 1.076 194 H CB -1.375 28.404 29.762 0.030 0.000 1.596 194 H HN 0.353 nan 8.280 nan 0.000 0.361 195 P HA 0.032 nan 4.420 nan 0.000 0.271 195 P C 0.760 178.115 177.300 0.090 0.000 1.233 195 P CA -0.212 62.899 63.100 0.018 0.000 0.789 195 P CB 1.116 32.820 31.700 0.006 0.000 0.951 196 D N 0.098 120.560 120.400 0.103 0.000 2.194 196 D HA 0.070 4.702 4.640 -0.012 0.000 0.204 196 D C 0.684 177.072 176.300 0.147 0.000 0.964 196 D CA 1.375 55.462 54.000 0.145 0.000 0.846 196 D CB 0.348 41.257 40.800 0.181 0.000 0.962 196 D HN 0.357 nan 8.370 nan 0.000 0.490 197 I N 0.914 121.544 120.570 0.099 0.000 2.607 197 I HA 0.214 4.376 4.170 -0.012 0.000 0.290 197 I C -1.323 174.840 176.117 0.076 0.000 1.129 197 I CA -0.946 60.428 61.300 0.123 0.000 1.042 197 I CB 2.978 41.016 38.000 0.063 0.000 1.242 197 I HN -0.230 nan 8.210 nan 0.000 0.421 198 L N 7.687 128.968 121.223 0.095 0.000 2.349 198 L HA 0.640 4.973 4.340 -0.012 0.000 0.278 198 L C -1.175 175.731 176.870 0.059 0.000 0.996 198 L CA -0.057 54.827 54.840 0.074 0.000 0.825 198 L CB 1.380 43.488 42.059 0.080 0.000 1.243 198 L HN 0.412 nan 8.230 nan 0.000 0.412 199 I N 5.741 126.334 120.570 0.039 0.000 2.336 199 I HA 0.354 4.517 4.170 -0.012 0.000 0.292 199 I C -0.885 175.244 176.117 0.019 0.000 0.991 199 I CA -0.553 60.747 61.300 0.001 0.000 1.227 199 I CB 1.664 39.660 38.000 -0.008 0.000 1.366 199 I HN 0.488 nan 8.210 nan 0.000 0.466 200 L N 7.579 128.783 121.223 -0.030 0.000 2.325 200 L HA 0.471 4.804 4.340 -0.012 0.000 0.281 200 L C -0.458 176.401 176.870 -0.018 0.000 1.004 200 L CA 0.046 54.907 54.840 0.034 0.000 0.823 200 L CB 1.278 43.410 42.059 0.121 0.000 1.236 200 L HN 0.607 nan 8.230 nan 0.000 0.415 201 E N 4.129 124.344 120.200 0.025 0.000 2.210 201 E HA 0.771 5.113 4.350 -0.012 0.000 0.266 201 E C -0.996 175.621 176.600 0.029 0.000 0.883 201 E CA -0.624 55.782 56.400 0.011 0.000 0.761 201 E CB 1.836 31.547 29.700 0.019 0.000 1.156 201 E HN 0.831 nan 8.360 nan 0.000 0.412 202 G N 2.615 111.421 108.800 0.010 0.000 2.355 202 G HA2 0.104 4.057 3.960 -0.012 0.000 0.296 202 G HA3 0.104 4.057 3.960 -0.012 0.000 0.296 202 G C 0.423 175.308 174.900 -0.024 0.000 1.507 202 G CA -0.688 44.416 45.100 0.006 0.000 0.823 202 G HN 0.540 nan 8.290 nan 0.000 0.569 203 L N -0.109 121.105 121.223 -0.014 0.000 1.997 203 L HA -0.121 4.212 4.340 -0.012 0.000 0.216 203 L C 1.853 178.690 176.870 -0.054 0.000 1.074 203 L CA 1.358 56.178 54.840 -0.034 0.000 0.763 203 L CB -0.132 41.926 42.059 -0.001 0.000 0.890 203 L HN 0.459 nan 8.230 nan 0.000 0.434 204 N N -0.479 118.162 118.700 -0.098 0.000 2.275 204 N HA 0.063 4.796 4.740 -0.012 0.000 0.236 204 N C 1.398 176.861 175.510 -0.078 0.000 1.154 204 N CA 0.274 53.268 53.050 -0.094 0.000 0.866 204 N CB 0.925 39.334 38.487 -0.130 0.000 1.093 204 N HN 0.234 nan 8.380 nan 0.000 0.515 205 V N -1.822 118.083 119.914 -0.015 0.000 2.913 205 V HA -0.011 4.102 4.120 -0.012 0.000 0.260 205 V C 1.561 177.750 176.094 0.157 0.000 1.098 205 V CA 1.200 63.554 62.300 0.090 0.000 1.121 205 V CB -0.605 31.368 31.823 0.251 0.000 0.714 205 V HN 0.180 nan 8.190 nan 0.000 0.487 206 L N -0.277 121.031 121.223 0.142 0.000 2.592 206 L HA 0.209 4.542 4.340 -0.012 0.000 0.227 206 L C 1.343 178.224 176.870 0.019 0.000 1.127 206 L CA 0.067 54.983 54.840 0.127 0.000 0.884 206 L CB -0.234 41.934 42.059 0.183 0.000 1.065 206 L HN 0.410 nan 8.230 nan 0.000 0.457 207 Q N 0.343 120.133 119.800 -0.017 0.000 2.386 207 Q HA 0.006 4.339 4.340 -0.012 0.000 0.282 207 Q C 0.205 176.167 176.000 -0.064 0.000 1.050 207 Q CA 0.846 56.627 55.803 -0.037 0.000 0.918 207 Q CB 0.980 29.689 28.738 -0.047 0.000 1.266 207 Q HN 0.029 nan 8.270 nan 0.000 0.423 208 T N -0.296 114.230 114.554 -0.046 0.000 2.926 208 T HA 0.828 5.170 4.350 -0.012 0.000 0.289 208 T C -0.573 174.105 174.700 -0.037 0.000 1.054 208 T CA 0.112 62.180 62.100 -0.052 0.000 1.015 208 T CB 1.748 70.590 68.868 -0.043 0.000 1.167 208 T HN 0.794 nan 8.240 nan 0.000 0.526 209 G N 1.114 109.892 108.800 -0.037 0.000 2.340 209 G HA2 0.469 4.422 3.960 -0.012 0.000 0.299 209 G HA3 0.469 4.422 3.960 -0.012 0.000 0.299 209 G C -2.422 172.464 174.900 -0.023 0.000 1.291 209 G CA -0.571 44.514 45.100 -0.024 0.000 0.841 209 G HN 0.516 nan 8.290 nan 0.000 0.500 210 P HA 0.190 nan 4.420 nan 0.000 0.245 210 P C 0.424 177.715 177.300 -0.015 0.000 1.212 210 P CA 0.792 63.885 63.100 -0.012 0.000 0.774 210 P CB 0.567 32.264 31.700 -0.004 0.000 0.999 211 T N -0.411 114.130 114.554 -0.021 0.000 2.901 211 T HA 0.432 4.774 4.350 -0.012 0.000 0.293 211 T C -0.970 173.706 174.700 -0.041 0.000 1.084 211 T CA -0.797 61.289 62.100 -0.025 0.000 1.008 211 T CB 1.005 69.862 68.868 -0.019 0.000 1.170 211 T HN -0.208 nan 8.240 nan 0.000 0.509 212 L N 3.233 124.431 121.223 -0.042 0.000 2.490 212 L HA 0.457 4.790 4.340 -0.012 0.000 0.274 212 L C -0.194 176.627 176.870 -0.082 0.000 1.201 212 L CA 1.043 55.847 54.840 -0.059 0.000 0.869 212 L CB -0.069 41.961 42.059 -0.049 0.000 1.123 212 L HN 0.688 nan 8.230 nan 0.000 0.484 213 M N 3.180 122.708 119.600 -0.120 0.000 2.691 213 M HA 0.260 4.733 4.480 -0.012 0.000 0.293 213 M C 1.112 177.266 176.300 -0.244 0.000 1.259 213 M CA -0.781 54.423 55.300 -0.159 0.000 0.827 213 M CB 1.779 34.288 32.600 -0.152 0.000 1.753 213 M HN 0.445 nan 8.290 nan 0.000 0.465 214 V N -1.570 118.172 119.914 -0.287 0.000 2.453 214 V HA -0.209 3.903 4.120 -0.012 0.000 0.252 214 V C 1.929 177.455 176.094 -0.948 0.000 1.068 214 V CA 2.439 64.486 62.300 -0.423 0.000 1.070 214 V CB -1.565 30.100 31.823 -0.263 0.000 0.664 214 V HN 1.039 nan 8.190 nan 0.000 0.461 215 S N -0.095 115.076 115.700 -0.882 0.000 2.419 215 S HA -0.227 4.236 4.470 -0.012 0.000 0.233 215 S C 1.625 175.863 174.600 -0.604 0.000 1.016 215 S CA 1.449 59.012 58.200 -1.061 0.000 0.974 215 S CB -0.773 62.178 63.200 -0.416 0.000 0.786 215 S HN 0.705 nan 8.310 nan 0.000 0.492 216 D N 1.493 121.665 120.400 -0.380 0.000 2.312 216 D HA 0.077 4.710 4.640 -0.012 0.000 0.211 216 D C 1.448 177.654 176.300 -0.158 0.000 0.964 216 D CA 0.715 54.596 54.000 -0.199 0.000 0.877 216 D CB -0.022 40.696 40.800 -0.137 0.000 0.924 216 D HN 0.469 nan 8.370 nan 0.000 0.515 217 L N -0.204 120.876 121.223 -0.238 0.000 2.607 217 L HA 0.191 4.524 4.340 -0.012 0.000 0.228 217 L C 0.690 177.603 176.870 0.072 0.000 1.123 217 L CA -0.166 54.629 54.840 -0.075 0.000 0.890 217 L CB -0.054 41.969 42.059 -0.060 0.000 1.103 217 L HN -0.158 nan 8.230 nan 0.000 0.468 218 F N 1.211 121.141 119.950 -0.033 0.000 2.456 218 F HA 0.033 4.552 4.527 -0.012 0.000 0.358 218 F C 1.201 176.945 175.800 -0.093 0.000 1.095 218 F CA -0.787 57.176 58.000 -0.060 0.000 1.216 218 F CB 1.106 40.084 39.000 -0.037 0.000 1.125 218 F HN 0.076 nan 8.300 nan 0.000 0.549 219 D N 2.893 123.265 120.400 -0.047 0.000 2.348 219 D HA 0.024 4.657 4.640 -0.012 0.000 0.211 219 D C -0.374 175.897 176.300 -0.048 0.000 0.998 219 D CA 0.998 54.857 54.000 -0.235 0.000 0.873 219 D CB 0.511 40.789 40.800 -0.869 0.000 0.925 219 D HN 0.269 nan 8.370 nan 0.000 0.524 220 F N 0.414 120.281 119.950 -0.139 0.000 2.690 220 F HA 0.207 4.727 4.527 -0.012 0.000 0.311 220 F C -1.460 174.323 175.800 -0.029 0.000 1.111 220 F CA -0.825 57.191 58.000 0.026 0.000 1.003 220 F CB 1.397 40.506 39.000 0.182 0.000 1.283 220 F HN -0.239 nan 8.300 nan 0.000 0.442 221 S N 4.840 120.406 115.700 -0.224 0.000 2.546 221 S HA 0.869 5.332 4.470 -0.012 0.000 0.274 221 S C -1.751 172.811 174.600 -0.064 0.000 1.121 221 S CA -0.909 57.238 58.200 -0.089 0.000 0.887 221 S CB 2.075 65.281 63.200 0.010 0.000 1.094 221 S HN 0.705 nan 8.310 nan 0.000 0.474 222 L N 2.261 123.519 121.223 0.057 0.000 2.325 222 L HA 0.569 4.901 4.340 -0.012 0.000 0.278 222 L C -1.238 175.698 176.870 0.110 0.000 1.023 222 L CA -0.930 53.965 54.840 0.091 0.000 0.811 222 L CB 1.496 43.619 42.059 0.106 0.000 1.249 222 L HN 0.857 nan 8.230 nan 0.000 0.431 223 Y N 2.109 122.400 120.300 -0.014 0.000 2.328 223 Y HA 0.495 5.037 4.550 -0.013 0.000 0.336 223 Y C -0.583 175.314 175.900 -0.004 0.000 0.960 223 Y CA -0.831 57.266 58.100 -0.005 0.000 1.134 223 Y CB 1.631 40.081 38.460 -0.017 0.000 1.166 223 Y HN 0.215 nan 8.280 nan 0.000 0.464 224 V N 6.392 126.199 119.914 -0.178 0.000 2.368 224 V HA 0.200 4.313 4.120 -0.012 0.000 0.266 224 V C -0.335 175.734 176.094 -0.042 0.000 1.045 224 V CA -0.252 62.018 62.300 -0.050 0.000 0.899 224 V CB 0.725 32.534 31.823 -0.024 0.000 1.006 224 V HN 0.721 nan 8.190 nan 0.000 0.470 225 D N 3.269 123.762 120.400 0.156 0.000 2.340 225 D HA 0.894 5.526 4.640 -0.012 0.000 0.243 225 D C -0.304 176.072 176.300 0.127 0.000 0.988 225 D CA 0.046 54.187 54.000 0.234 0.000 0.959 225 D CB 2.296 43.273 40.800 0.295 0.000 1.226 225 D HN 0.795 nan 8.370 nan 0.000 0.509 226 A N 1.179 124.036 122.820 0.061 0.000 2.540 226 A HA 0.556 4.869 4.320 -0.012 0.000 0.291 226 A C -0.939 176.585 177.584 -0.100 0.000 1.083 226 A CA -0.763 51.246 52.037 -0.047 0.000 0.650 226 A CB 0.808 19.688 19.000 -0.200 0.000 1.292 226 A HN 0.504 nan 8.150 nan 0.000 0.435 227 R N 0.065 120.473 120.500 -0.154 0.000 2.590 227 R HA 0.221 4.554 4.340 -0.012 0.000 0.274 227 R C 1.250 177.442 176.300 -0.180 0.000 1.061 227 R CA 0.345 56.363 56.100 -0.137 0.000 1.081 227 R CB 0.360 30.579 30.300 -0.134 0.000 0.984 227 R HN 0.691 nan 8.270 nan 0.000 0.448 228 I N 2.251 122.772 120.570 -0.081 0.000 2.286 228 I HA -0.294 3.869 4.170 -0.012 0.000 0.248 228 I C 1.182 177.235 176.117 -0.106 0.000 1.115 228 I CA 1.771 63.064 61.300 -0.011 0.000 1.392 228 I CB 0.144 38.196 38.000 0.085 0.000 1.065 228 I HN 0.644 nan 8.210 nan 0.000 0.418 229 E N 0.982 121.096 120.200 -0.144 0.000 2.110 229 E HA -0.231 4.112 4.350 -0.012 0.000 0.193 229 E C 1.800 178.179 176.600 -0.369 0.000 0.988 229 E CA 1.636 57.912 56.400 -0.206 0.000 0.804 229 E CB -0.256 29.361 29.700 -0.138 0.000 0.745 229 E HN 0.561 nan 8.360 nan 0.000 0.458 230 D N 0.255 120.375 120.400 -0.466 0.000 2.097 230 D HA -0.105 4.528 4.640 -0.012 0.000 0.197 230 D C 2.012 177.557 176.300 -1.259 0.000 0.984 230 D CA 0.841 54.368 54.000 -0.787 0.000 0.826 230 D CB -0.219 40.091 40.800 -0.817 0.000 0.973 230 D HN 0.213 nan 8.370 nan 0.000 0.460 231 I N 1.060 121.010 120.570 -1.032 0.000 2.264 231 I HA -0.233 3.930 4.170 -0.012 0.000 0.248 231 I C 2.487 178.144 176.117 -0.767 0.000 1.111 231 I CA 1.062 61.877 61.300 -0.808 0.000 1.382 231 I CB -0.301 37.524 38.000 -0.291 0.000 1.060 231 I HN 0.036 nan 8.210 nan 0.000 0.418 232 E N 1.002 120.578 120.200 -1.040 0.000 2.077 232 E HA -0.317 4.025 4.350 -0.012 0.000 0.193 232 E C 2.191 178.415 176.600 -0.626 0.000 0.989 232 E CA 1.359 56.901 56.400 -1.431 0.000 0.800 232 E CB 0.019 28.911 29.700 -1.348 0.000 0.746 232 E HN 0.339 nan 8.360 nan 0.000 0.452 233 Q N 0.124 119.655 119.800 -0.449 0.000 2.084 233 Q HA -0.171 4.162 4.340 -0.012 0.000 0.202 233 Q C 1.654 177.677 176.000 0.039 0.000 0.978 233 Q CA 2.136 57.831 55.803 -0.181 0.000 0.844 233 Q CB -0.505 28.152 28.738 -0.134 0.000 0.898 233 Q HN 0.415 nan 8.270 nan 0.000 0.426 234 W N -0.380 120.848 121.300 -0.120 0.000 2.363 234 W HA -0.150 4.503 4.660 -0.012 0.000 0.296 234 W C 2.227 178.748 176.519 0.004 0.000 1.212 234 W CA 0.875 58.211 57.345 -0.014 0.000 1.260 234 W CB -1.561 27.911 29.460 0.021 0.000 1.131 234 W HN 0.325 nan 8.180 nan 0.000 0.530 235 Y N 0.750 121.078 120.300 0.046 0.000 2.145 235 Y HA -0.225 4.318 4.550 -0.012 0.000 0.286 235 Y C 2.386 178.327 175.900 0.069 0.000 1.145 235 Y CA 2.260 60.390 58.100 0.050 0.000 1.148 235 Y CB -0.720 37.707 38.460 -0.054 0.000 0.981 235 Y HN -0.262 nan 8.280 nan 0.000 0.507 236 V N -0.481 119.428 119.914 -0.009 0.000 2.358 236 V HA -0.271 3.842 4.120 -0.012 0.000 0.246 236 V C 2.665 178.752 176.094 -0.012 0.000 1.047 236 V CA 2.069 64.332 62.300 -0.061 0.000 1.035 236 V CB -1.011 30.787 31.823 -0.041 0.000 0.658 236 V HN 0.572 nan 8.190 nan 0.000 0.452 237 S N -0.048 115.666 115.700 0.022 0.000 2.383 237 S HA -0.245 4.218 4.470 -0.012 0.000 0.227 237 S C 2.205 176.801 174.600 -0.007 0.000 1.026 237 S CA 1.752 59.972 58.200 0.033 0.000 0.981 237 S CB -0.347 62.897 63.200 0.073 0.000 0.818 237 S HN 0.571 nan 8.310 nan 0.000 0.472 238 R N -0.862 119.621 120.500 -0.028 0.000 2.090 238 R HA -0.019 4.314 4.340 -0.012 0.000 0.228 238 R C 2.129 178.328 176.300 -0.169 0.000 1.110 238 R CA 1.377 57.416 56.100 -0.103 0.000 0.973 238 R CB -0.540 29.709 30.300 -0.085 0.000 0.869 238 R HN 0.553 nan 8.270 nan 0.000 0.440 239 F N 0.975 120.733 119.950 -0.320 0.000 2.095 239 F HA -0.233 4.287 4.527 -0.012 0.000 0.298 239 F C 1.691 177.389 175.800 -0.169 0.000 1.104 239 F CA 1.328 59.164 58.000 -0.273 0.000 1.232 239 F CB -0.135 38.669 39.000 -0.325 0.000 0.987 239 F HN 0.009 nan 8.300 nan 0.000 0.475 240 L N 0.466 121.783 121.223 0.157 0.000 2.083 240 L HA -0.177 4.156 4.340 -0.012 0.000 0.209 240 L C 2.666 179.493 176.870 -0.072 0.000 1.083 240 L CA 1.855 56.745 54.840 0.083 0.000 0.752 240 L CB -1.425 40.686 42.059 0.086 0.000 0.899 240 L HN 0.234 nan 8.230 nan 0.000 0.433 241 A N -1.421 121.322 122.820 -0.129 0.000 2.015 241 A HA -0.168 4.145 4.320 -0.012 0.000 0.219 241 A C 2.244 179.649 177.584 -0.299 0.000 1.163 241 A CA 1.466 53.399 52.037 -0.173 0.000 0.646 241 A CB -0.513 18.393 19.000 -0.157 0.000 0.806 241 A HN 0.413 nan 8.150 nan 0.000 0.448 242 M N -1.202 118.083 119.600 -0.524 0.000 2.562 242 M HA -0.024 4.448 4.480 -0.012 0.000 0.257 242 M C 1.911 177.707 176.300 -0.840 0.000 1.099 242 M CA 0.532 55.308 55.300 -0.873 0.000 1.099 242 M CB -0.064 31.620 32.600 -1.525 0.000 1.427 242 M HN 0.322 nan 8.290 nan 0.000 0.489 243 R N 0.153 120.387 120.500 -0.444 0.000 2.139 243 R HA -0.122 4.211 4.340 -0.012 0.000 0.243 243 R C 1.955 178.215 176.300 -0.066 0.000 1.145 243 R CA 1.984 58.032 56.100 -0.085 0.000 0.976 243 R CB -0.907 29.407 30.300 0.023 0.000 0.866 243 R HN 0.441 nan 8.270 nan 0.000 0.449 244 T N -3.951 110.533 114.554 -0.116 0.000 3.054 244 T HA 0.134 4.477 4.350 -0.012 0.000 0.255 244 T C 1.271 175.916 174.700 -0.092 0.000 1.035 244 T CA 0.276 62.336 62.100 -0.066 0.000 0.941 244 T CB 0.349 69.187 68.868 -0.049 0.000 1.026 244 T HN 0.309 nan 8.240 nan 0.000 0.533 245 T N 0.389 114.842 114.554 -0.168 0.000 3.074 245 T HA 0.594 4.937 4.350 -0.012 0.000 0.182 245 T C 2.258 176.871 174.700 -0.144 0.000 0.747 245 T CA 0.477 62.482 62.100 -0.159 0.000 1.884 245 T CB -0.791 67.962 68.868 -0.192 0.000 2.388 245 T HN 0.142 nan 8.240 nan 0.000 0.421 246 A N 1.057 123.742 122.820 -0.224 0.000 1.883 246 A HA 0.080 4.393 4.320 -0.012 0.000 0.217 246 A C 2.098 179.724 177.584 0.069 0.000 1.186 246 A CA 1.731 53.701 52.037 -0.112 0.000 0.624 246 A CB -1.368 17.552 19.000 -0.133 0.000 0.822 246 A HN 0.597 nan 8.150 nan 0.000 0.444 247 F N 0.077 119.998 119.950 -0.049 0.000 2.502 247 F HA 0.103 4.623 4.527 -0.012 0.000 0.298 247 F C 2.604 178.484 175.800 0.133 0.000 1.111 247 F CA -0.105 57.903 58.000 0.012 0.000 1.445 247 F CB -1.152 37.793 39.000 -0.092 0.000 1.081 247 F HN 0.262 nan 8.300 nan 0.000 0.558 248 A N -0.850 122.112 122.820 0.237 0.000 2.015 248 A HA -0.153 4.160 4.320 -0.012 0.000 0.219 248 A C 1.116 178.839 177.584 0.231 0.000 1.163 248 A CA 0.652 52.830 52.037 0.236 0.000 0.646 248 A CB -0.727 18.332 19.000 0.099 0.000 0.806 248 A HN 0.179 nan 8.150 nan 0.000 0.448 249 D N -0.036 120.444 120.400 0.133 0.000 2.472 249 D HA 0.084 4.717 4.640 -0.012 0.000 0.248 249 D C -1.633 174.584 176.300 -0.137 0.000 1.174 249 D CA -1.513 52.497 54.000 0.017 0.000 0.883 249 D CB 1.059 41.868 40.800 0.015 0.000 1.149 249 D HN 0.057 nan 8.370 nan 0.000 0.488 250 P HA -0.101 nan 4.420 nan 0.000 0.219 250 P C 0.914 178.033 177.300 -0.303 0.000 1.146 250 P CA 0.879 63.579 63.100 -0.668 0.000 0.808 250 P CB 0.327 31.816 31.700 -0.351 0.000 0.779 251 E N -0.462 119.673 120.200 -0.109 0.000 2.347 251 E HA -0.028 4.314 4.350 -0.012 0.000 0.196 251 E C 0.670 177.312 176.600 0.069 0.000 1.008 251 E CA -0.017 56.398 56.400 0.025 0.000 0.852 251 E CB -0.154 29.607 29.700 0.102 0.000 0.783 251 E HN 0.071 nan 8.360 nan 0.000 0.505 252 S N -0.632 115.100 115.700 0.053 0.000 2.558 252 S HA -0.116 4.346 4.470 -0.012 0.000 0.288 252 S C 0.955 175.668 174.600 0.187 0.000 1.318 252 S CA -0.196 58.097 58.200 0.156 0.000 1.056 252 S CB 0.746 64.099 63.200 0.254 0.000 0.853 252 S HN 0.384 nan 8.310 nan 0.000 0.505 253 H N 3.524 122.696 119.070 0.169 0.000 2.457 253 H HA 0.068 4.616 4.556 -0.012 0.000 0.294 253 H C 0.335 175.522 175.328 -0.236 0.000 1.064 253 H CA 1.869 57.919 56.048 0.004 0.000 1.330 253 H CB -0.060 29.722 29.762 0.035 0.000 1.395 253 H HN 0.647 nan 8.280 nan 0.000 0.541 254 F N -0.773 119.057 119.950 -0.200 0.000 2.750 254 F HA 0.181 4.701 4.527 -0.012 0.000 0.297 254 F C 1.518 177.040 175.800 -0.463 0.000 1.138 254 F CA -0.177 57.529 58.000 -0.489 0.000 1.346 254 F CB -0.387 38.156 39.000 -0.762 0.000 0.965 254 F HN 0.259 nan 8.300 nan 0.000 0.514 255 H N 0.742 119.730 119.070 -0.137 0.000 2.426 255 H HA -0.231 4.317 4.556 -0.012 0.000 0.298 255 H C 2.554 177.816 175.328 -0.109 0.000 1.107 255 H CA 2.413 58.427 56.048 -0.056 0.000 1.298 255 H CB -0.230 29.527 29.762 -0.009 0.000 1.377 255 H HN 0.416 nan 8.280 nan 0.000 0.519 256 H N -1.622 117.223 119.070 -0.375 0.000 2.518 256 H HA -0.158 4.391 4.556 -0.012 0.000 0.289 256 H C 1.095 176.142 175.328 -0.468 0.000 1.051 256 H CA 1.298 57.098 56.048 -0.412 0.000 1.280 256 H CB -0.878 28.661 29.762 -0.371 0.000 1.380 256 H HN 0.566 nan 8.280 nan 0.000 0.566 257 Y N 0.807 120.589 120.300 -0.864 0.000 2.519 257 Y HA 0.181 4.723 4.550 -0.012 0.000 0.287 257 Y C 2.916 178.583 175.900 -0.388 0.000 1.128 257 Y CA 0.246 57.728 58.100 -1.030 0.000 1.282 257 Y CB 0.183 37.974 38.460 -1.116 0.000 1.027 257 Y HN 0.350 nan 8.280 nan 0.000 0.551 258 A N 0.550 123.309 122.820 -0.101 0.000 1.958 258 A HA -0.254 4.059 4.320 -0.012 0.000 0.221 258 A C 2.227 179.849 177.584 0.064 0.000 1.178 258 A CA 2.041 54.084 52.037 0.010 0.000 0.642 258 A CB -0.827 18.115 19.000 -0.097 0.000 0.816 258 A HN 0.392 nan 8.150 nan 0.000 0.453 259 A N -1.991 120.888 122.820 0.099 0.000 2.275 259 A HA 0.484 4.797 4.320 -0.012 0.000 0.212 259 A C 0.271 178.042 177.584 0.310 0.000 1.201 259 A CA -0.498 51.637 52.037 0.162 0.000 0.843 259 A CB -0.236 18.833 19.000 0.115 0.000 0.873 259 A HN 0.254 nan 8.150 nan 0.000 0.492 260 F N 1.812 121.816 119.950 0.090 0.000 2.553 260 F HA 0.217 4.737 4.527 -0.012 0.000 0.356 260 F C 1.552 177.409 175.800 0.094 0.000 1.142 260 F CA -0.470 57.604 58.000 0.122 0.000 1.322 260 F CB 0.502 39.629 39.000 0.212 0.000 1.126 260 F HN 0.225 nan 8.300 nan 0.000 0.599 261 S N 1.164 116.976 115.700 0.186 0.000 2.600 261 S HA 0.083 4.545 4.470 -0.012 0.000 0.265 261 S C 0.829 175.523 174.600 0.157 0.000 1.325 261 S CA -0.676 57.597 58.200 0.123 0.000 1.002 261 S CB 0.716 63.946 63.200 0.049 0.000 0.921 261 S HN 0.545 nan 8.310 nan 0.000 0.554 262 D N 1.381 121.847 120.400 0.110 0.000 2.133 262 D HA -0.155 4.478 4.640 -0.012 0.000 0.192 262 D C 2.136 178.496 176.300 0.099 0.000 1.001 262 D CA 2.109 56.170 54.000 0.102 0.000 0.844 262 D CB -0.588 40.250 40.800 0.064 0.000 0.944 262 D HN 0.653 nan 8.370 nan 0.000 0.447 263 S N -0.377 115.367 115.700 0.073 0.000 2.395 263 S HA -0.132 4.331 4.470 -0.012 0.000 0.225 263 S C 1.845 176.485 174.600 0.067 0.000 1.027 263 S CA 0.779 59.011 58.200 0.053 0.000 0.965 263 S CB -0.166 63.051 63.200 0.028 0.000 0.812 263 S HN 0.230 nan 8.310 nan 0.000 0.482 264 Q N 0.729 120.572 119.800 0.073 0.000 2.135 264 Q HA -0.003 4.329 4.340 -0.012 0.000 0.204 264 Q C 2.533 178.722 176.000 0.316 0.000 0.981 264 Q CA 1.593 57.452 55.803 0.092 0.000 0.856 264 Q CB -0.463 28.193 28.738 -0.136 0.000 0.902 264 Q HN 0.781 nan 8.270 nan 0.000 0.425 265 A N 0.156 123.187 122.820 0.351 0.000 1.897 265 A HA -0.085 4.228 4.320 -0.012 0.000 0.215 265 A C 2.317 179.920 177.584 0.032 0.000 1.181 265 A CA 0.898 53.146 52.037 0.353 0.000 0.620 265 A CB -0.526 18.721 19.000 0.411 0.000 0.821 265 A HN 0.195 nan 8.150 nan 0.000 0.443 266 V N -0.207 119.735 119.914 0.047 0.000 2.332 266 V HA -0.253 3.860 4.120 -0.012 0.000 0.248 266 V C 2.589 178.653 176.094 -0.050 0.000 1.055 266 V CA 2.076 64.362 62.300 -0.025 0.000 1.038 266 V CB -0.774 31.056 31.823 0.011 0.000 0.651 266 V HN 0.372 nan 8.190 nan 0.000 0.450 267 V N 0.195 120.112 119.914 0.005 0.000 2.255 267 V HA -0.294 3.818 4.120 -0.012 0.000 0.247 267 V C 2.712 178.798 176.094 -0.013 0.000 1.051 267 V CA 2.215 64.525 62.300 0.018 0.000 1.018 267 V CB -1.160 30.695 31.823 0.055 0.000 0.641 267 V HN 0.576 nan 8.190 nan 0.000 0.445 268 A N -0.228 122.572 122.820 -0.032 0.000 1.908 268 A HA -0.143 4.170 4.320 -0.012 0.000 0.218 268 A C 2.373 179.730 177.584 -0.377 0.000 1.181 268 A CA 2.317 54.275 52.037 -0.132 0.000 0.627 268 A CB -0.768 18.116 19.000 -0.194 0.000 0.818 268 A HN 0.597 nan 8.150 nan 0.000 0.445 269 A N -0.641 121.778 122.820 -0.668 0.000 1.929 269 A HA -0.055 4.258 4.320 -0.012 0.000 0.216 269 A C 2.215 179.795 177.584 -0.006 0.000 1.176 269 A CA 1.194 52.832 52.037 -0.664 0.000 0.628 269 A CB -0.390 18.063 19.000 -0.911 0.000 0.816 269 A HN 0.514 nan 8.150 nan 0.000 0.444 270 R N -0.735 119.757 120.500 -0.013 0.000 2.120 270 R HA -0.129 4.203 4.340 -0.012 0.000 0.234 270 R C 2.117 178.506 176.300 0.148 0.000 1.123 270 R CA 1.427 57.593 56.100 0.109 0.000 0.975 270 R CB -0.123 30.208 30.300 0.051 0.000 0.866 270 R HN 0.583 nan 8.270 nan 0.000 0.446 271 E N 1.149 121.400 120.200 0.084 0.000 2.072 271 E HA -0.097 4.245 4.350 -0.012 0.000 0.190 271 E C 1.723 178.392 176.600 0.115 0.000 0.982 271 E CA 1.085 57.540 56.400 0.091 0.000 0.803 271 E CB -0.093 29.652 29.700 0.076 0.000 0.755 271 E HN 0.232 nan 8.360 nan 0.000 0.453 272 I N 0.183 120.839 120.570 0.143 0.000 2.208 272 I HA -0.249 3.914 4.170 -0.012 0.000 0.245 272 I C 2.363 178.551 176.117 0.118 0.000 1.097 272 I CA 1.253 62.664 61.300 0.186 0.000 1.363 272 I CB -0.488 37.688 38.000 0.294 0.000 1.051 272 I HN 0.359 nan 8.210 nan 0.000 0.413 273 W N 2.597 123.856 121.300 -0.069 0.000 2.355 273 W HA -0.228 4.424 4.660 -0.012 0.000 0.309 273 W C 2.716 179.185 176.519 -0.084 0.000 1.206 273 W CA 1.607 58.828 57.345 -0.208 0.000 1.284 273 W CB -0.284 29.071 29.460 -0.176 0.000 1.145 273 W HN 0.102 nan 8.180 nan 0.000 0.502 274 R N 0.258 120.793 120.500 0.058 0.000 2.092 274 R HA -0.156 4.177 4.340 -0.012 0.000 0.231 274 R C 2.347 178.614 176.300 -0.055 0.000 1.119 274 R CA 2.483 58.581 56.100 -0.003 0.000 0.970 274 R CB -0.568 29.783 30.300 0.084 0.000 0.864 274 R HN 0.223 nan 8.270 nan 0.000 0.440 275 T N -2.760 111.789 114.554 -0.008 0.000 3.051 275 T HA 0.173 4.516 4.350 -0.012 0.000 0.255 275 T C 1.765 176.502 174.700 0.060 0.000 1.085 275 T CA 0.314 62.425 62.100 0.018 0.000 1.109 275 T CB 0.169 69.055 68.868 0.028 0.000 0.921 275 T HN 0.180 nan 8.240 nan 0.000 0.488 276 I N 0.444 121.040 120.570 0.043 0.000 3.632 276 I HA 0.196 4.359 4.170 -0.012 0.000 0.246 276 I C 2.130 178.205 176.117 -0.071 0.000 1.125 276 I CA -0.171 61.228 61.300 0.165 0.000 1.519 276 I CB 0.097 38.220 38.000 0.205 0.000 1.555 276 I HN 0.001 nan 8.210 nan 0.000 0.452 277 N N 1.414 119.909 118.700 -0.341 0.000 2.188 277 N HA -0.138 4.595 4.740 -0.012 0.000 0.184 277 N C 1.815 176.727 175.510 -0.996 0.000 1.018 277 N CA 1.106 53.773 53.050 -0.638 0.000 0.858 277 N CB -0.319 37.758 38.487 -0.683 0.000 0.989 277 N HN 0.272 nan 8.380 nan 0.000 0.426 278 R N 1.140 120.867 120.500 -1.288 0.000 2.062 278 R HA -0.046 4.287 4.340 -0.012 0.000 0.231 278 R C -0.813 175.206 176.300 -0.470 0.000 1.136 278 R CA 1.186 56.657 56.100 -1.048 0.000 0.948 278 R CB -0.877 28.861 30.300 -0.936 0.000 0.845 278 R HN 0.128 nan 8.270 nan 0.000 0.430 279 P HA -0.130 nan 4.420 nan 0.000 0.216 279 P C 0.391 177.577 177.300 -0.191 0.000 1.150 279 P CA 1.392 64.432 63.100 -0.100 0.000 0.837 279 P CB -0.206 31.558 31.700 0.107 0.000 0.786 280 N N -0.694 117.725 118.700 -0.468 0.000 2.188 280 N HA -0.125 4.608 4.740 -0.012 0.000 0.184 280 N C 1.555 176.820 175.510 -0.409 0.000 1.018 280 N CA 0.662 53.242 53.050 -0.783 0.000 0.858 280 N CB -0.964 36.772 38.487 -1.253 0.000 0.989 280 N HN -0.078 nan 8.380 nan 0.000 0.426 281 L N 0.063 121.079 121.223 -0.346 0.000 2.017 281 L HA -0.018 4.315 4.340 -0.012 0.000 0.208 281 L C 1.959 178.760 176.870 -0.115 0.000 1.073 281 L CA 1.501 56.223 54.840 -0.197 0.000 0.745 281 L CB -0.822 41.120 42.059 -0.194 0.000 0.894 281 L HN 0.030 nan 8.230 nan 0.000 0.432 282 V N -0.335 119.504 119.914 -0.125 0.000 2.379 282 V HA -0.202 3.911 4.120 -0.012 0.000 0.245 282 V C 2.440 178.504 176.094 -0.049 0.000 1.044 282 V CA 1.952 64.212 62.300 -0.067 0.000 1.036 282 V CB -0.525 31.262 31.823 -0.060 0.000 0.664 282 V HN 0.500 nan 8.190 nan 0.000 0.453 283 E N -0.235 119.930 120.200 -0.058 0.000 2.170 283 E HA -0.047 4.296 4.350 -0.012 0.000 0.191 283 E C 1.644 178.230 176.600 -0.023 0.000 0.981 283 E CA 0.889 57.278 56.400 -0.019 0.000 0.830 283 E CB 0.060 29.778 29.700 0.030 0.000 0.775 283 E HN 0.563 nan 8.360 nan 0.000 0.470 284 N N -0.388 118.274 118.700 -0.064 0.000 2.474 284 N HA 0.147 4.880 4.740 -0.012 0.000 0.224 284 N C 1.763 177.258 175.510 -0.025 0.000 1.092 284 N CA 0.264 53.286 53.050 -0.045 0.000 0.844 284 N CB 0.625 39.067 38.487 -0.076 0.000 1.381 284 N HN 0.055 nan 8.380 nan 0.000 0.458 285 I N 1.220 121.772 120.570 -0.030 0.000 2.296 285 I HA -0.040 4.123 4.170 -0.012 0.000 0.242 285 I C 2.124 178.328 176.117 0.146 0.000 1.087 285 I CA 0.634 61.965 61.300 0.051 0.000 1.393 285 I CB -0.092 37.919 38.000 0.018 0.000 1.093 285 I HN -0.061 nan 8.210 nan 0.000 0.421 286 L N 0.903 122.182 121.223 0.093 0.000 2.131 286 L HA -0.129 4.204 4.340 -0.012 0.000 0.210 286 L C -0.541 176.305 176.870 -0.040 0.000 1.092 286 L CA 1.405 56.273 54.840 0.046 0.000 0.759 286 L CB -1.326 40.741 42.059 0.012 0.000 0.903 286 L HN 0.177 nan 8.230 nan 0.000 0.435 287 P HA -0.110 nan 4.420 nan 0.000 0.234 287 P C 1.281 178.566 177.300 -0.025 0.000 1.167 287 P CA 1.161 64.244 63.100 -0.028 0.000 0.763 287 P CB -0.139 31.553 31.700 -0.014 0.000 0.835 288 T N -4.443 110.112 114.554 0.002 0.000 3.065 288 T HA 0.072 4.415 4.350 -0.012 0.000 0.252 288 T C 1.821 176.489 174.700 -0.053 0.000 1.099 288 T CA -0.092 62.019 62.100 0.018 0.000 1.063 288 T CB -0.376 68.549 68.868 0.095 0.000 0.948 288 T HN -0.024 nan 8.240 nan 0.000 0.506 289 R N 1.809 122.151 120.500 -0.264 0.000 2.105 289 R HA -0.025 4.308 4.340 -0.012 0.000 0.239 289 R C -0.850 175.279 176.300 -0.285 0.000 1.135 289 R CA 1.427 57.161 56.100 -0.612 0.000 0.967 289 R CB -1.154 28.534 30.300 -1.020 0.000 0.861 289 R HN 0.352 nan 8.270 nan 0.000 0.442 290 P HA -0.129 nan 4.420 nan 0.000 0.221 290 P C 0.471 177.831 177.300 0.100 0.000 1.145 290 P CA 1.328 64.432 63.100 0.006 0.000 0.795 290 P CB -0.019 31.702 31.700 0.035 0.000 0.775 291 R N -1.229 119.292 120.500 0.035 0.000 2.280 291 R HA 0.282 4.615 4.340 -0.012 0.000 0.195 291 R C 0.699 177.031 176.300 0.053 0.000 0.935 291 R CA -0.182 55.948 56.100 0.049 0.000 1.033 291 R CB 0.040 30.359 30.300 0.031 0.000 0.964 291 R HN 0.092 nan 8.270 nan 0.000 0.489 292 A N 0.523 123.368 122.820 0.042 0.000 2.498 292 A HA 0.068 4.381 4.320 -0.012 0.000 0.239 292 A C 1.044 178.615 177.584 -0.023 0.000 1.068 292 A CA 0.022 52.077 52.037 0.031 0.000 0.766 292 A CB 0.476 19.516 19.000 0.065 0.000 1.003 292 A HN 0.220 nan 8.150 nan 0.000 0.497 293 T N 1.194 115.645 114.554 -0.171 0.000 2.788 293 T HA -0.014 4.329 4.350 -0.012 0.000 0.268 293 T C 0.360 174.954 174.700 -0.177 0.000 1.044 293 T CA 1.585 63.504 62.100 -0.302 0.000 1.139 293 T CB -0.279 68.033 68.868 -0.927 0.000 0.867 293 T HN 0.495 nan 8.240 nan 0.000 0.454 294 L N 1.453 122.592 121.223 -0.140 0.000 2.482 294 L HA 0.500 4.832 4.340 -0.012 0.000 0.269 294 L C -1.210 175.659 176.870 -0.002 0.000 0.967 294 L CA -0.800 54.030 54.840 -0.017 0.000 0.851 294 L CB 1.880 43.982 42.059 0.070 0.000 1.242 294 L HN -0.159 nan 8.230 nan 0.000 0.404 295 V N 6.120 126.020 119.914 -0.022 0.000 2.461 295 V HA 0.339 4.452 4.120 -0.012 0.000 0.275 295 V C 0.129 176.189 176.094 -0.057 0.000 1.047 295 V CA -0.305 61.995 62.300 -0.000 0.000 0.955 295 V CB 1.133 32.920 31.823 -0.061 0.000 0.988 295 V HN 0.560 nan 8.190 nan 0.000 0.471 296 L N 6.785 127.993 121.223 -0.026 0.000 2.277 296 L HA 0.543 4.876 4.340 -0.012 0.000 0.284 296 L C 0.231 177.097 176.870 -0.006 0.000 1.028 296 L CA -0.407 54.380 54.840 -0.089 0.000 0.835 296 L CB 0.720 42.709 42.059 -0.117 0.000 1.215 296 L HN 0.593 nan 8.230 nan 0.000 0.425 297 R N 3.288 123.776 120.500 -0.020 0.000 2.229 297 R HA 0.479 4.812 4.340 -0.012 0.000 0.328 297 R C -0.716 175.611 176.300 0.045 0.000 1.009 297 R CA -0.680 55.435 56.100 0.024 0.000 0.864 297 R CB 1.408 31.708 30.300 0.001 0.000 1.085 297 R HN 0.434 nan 8.270 nan 0.000 0.453 298 K N 1.894 122.357 120.400 0.104 0.000 2.138 298 K HA 0.236 4.549 4.320 -0.012 0.000 0.263 298 K C -0.513 176.182 176.600 0.158 0.000 0.965 298 K CA -0.851 55.534 56.287 0.163 0.000 0.868 298 K CB 1.274 33.959 32.500 0.309 0.000 1.083 298 K HN 0.419 nan 8.250 nan 0.000 0.443 299 D N 0.475 120.964 120.400 0.148 0.000 2.423 299 D HA 0.103 4.736 4.640 -0.012 0.000 0.255 299 D C 1.144 177.578 176.300 0.223 0.000 1.174 299 D CA -0.179 53.898 54.000 0.127 0.000 1.008 299 D CB 1.063 41.916 40.800 0.088 0.000 1.101 299 D HN 0.586 nan 8.370 nan 0.000 0.516 300 A N 0.664 123.580 122.820 0.160 0.000 2.093 300 A HA -0.215 4.097 4.320 -0.012 0.000 0.222 300 A C 1.108 178.901 177.584 0.349 0.000 1.162 300 A CA 1.923 54.094 52.037 0.224 0.000 0.655 300 A CB -0.451 18.610 19.000 0.102 0.000 0.805 300 A HN 0.568 nan 8.150 nan 0.000 0.461 301 D N -3.286 117.245 120.400 0.219 0.000 2.342 301 D HA 0.168 4.801 4.640 -0.012 0.000 0.221 301 D C 0.345 176.737 176.300 0.154 0.000 1.101 301 D CA 0.250 54.354 54.000 0.173 0.000 0.837 301 D CB -0.717 40.152 40.800 0.114 0.000 0.938 301 D HN 0.610 nan 8.370 nan 0.000 0.508 302 H N -1.935 117.109 119.070 -0.044 0.000 3.641 302 H HA -0.177 4.372 4.556 -0.012 0.000 0.193 302 H C -0.000 175.293 175.328 -0.057 0.000 1.013 302 H CA 0.919 56.805 56.048 -0.269 0.000 1.212 302 H CB -2.167 27.266 29.762 -0.548 0.000 1.089 302 H HN 0.150 nan 8.280 nan 0.000 0.339 303 S N 0.462 116.228 115.700 0.110 0.000 2.488 303 S HA 0.287 4.750 4.470 -0.012 0.000 0.278 303 S C 0.618 175.270 174.600 0.087 0.000 1.259 303 S CA -0.500 57.753 58.200 0.089 0.000 1.061 303 S CB 0.067 63.312 63.200 0.076 0.000 0.910 303 S HN 0.301 nan 8.310 nan 0.000 0.491 304 I N 6.065 126.678 120.570 0.071 0.000 2.406 304 I HA 0.115 4.278 4.170 -0.012 0.000 0.293 304 I C 0.944 177.072 176.117 0.019 0.000 1.101 304 I CA -0.149 61.170 61.300 0.032 0.000 1.334 304 I CB 0.327 38.314 38.000 -0.023 0.000 1.421 304 I HN 0.610 nan 8.210 nan 0.000 0.513 305 N N 5.948 124.663 118.700 0.025 0.000 2.250 305 N HA 0.204 4.936 4.740 -0.012 0.000 0.190 305 N C 0.105 175.630 175.510 0.024 0.000 1.116 305 N CA 0.204 53.274 53.050 0.033 0.000 0.881 305 N CB 0.629 39.143 38.487 0.046 0.000 1.006 305 N HN 0.516 nan 8.380 nan 0.000 0.491 306 R N -0.113 120.383 120.500 -0.006 0.000 2.698 306 R HA 0.575 4.908 4.340 -0.012 0.000 0.275 306 R C -1.415 174.846 176.300 -0.066 0.000 1.001 306 R CA -0.613 55.486 56.100 -0.003 0.000 0.896 306 R CB 1.917 32.222 30.300 0.008 0.000 1.218 306 R HN -0.141 nan 8.270 nan 0.000 0.462 307 L N 1.167 122.366 121.223 -0.040 0.000 2.422 307 L HA 0.593 4.925 4.340 -0.012 0.000 0.264 307 L C -0.561 176.348 176.870 0.065 0.000 0.984 307 L CA -0.586 54.184 54.840 -0.116 0.000 0.819 307 L CB 2.048 43.813 42.059 -0.489 0.000 1.330 307 L HN 0.397 nan 8.230 nan 0.000 0.410 308 R N 2.292 122.796 120.500 0.006 0.000 2.435 308 R HA 0.634 4.966 4.340 -0.012 0.000 0.308 308 R C -1.790 174.580 176.300 0.117 0.000 0.975 308 R CA -0.765 55.356 56.100 0.035 0.000 0.867 308 R CB 1.429 31.641 30.300 -0.146 0.000 1.171 308 R HN 0.586 nan 8.270 nan 0.000 0.470 309 L N 3.798 125.196 121.223 0.292 0.000 2.309 309 L HA 0.488 4.821 4.340 -0.012 0.000 0.282 309 L C -0.332 176.730 176.870 0.320 0.000 1.036 309 L CA -0.316 54.722 54.840 0.331 0.000 0.806 309 L CB 1.302 43.686 42.059 0.542 0.000 1.220 309 L HN 0.513 nan 8.230 nan 0.000 0.429 310 R N 3.837 124.483 120.500 0.243 0.000 2.267 310 R HA 0.172 4.504 4.340 -0.012 0.000 0.319 310 R C 0.656 177.023 176.300 0.111 0.000 1.067 310 R CA 0.006 56.197 56.100 0.152 0.000 0.936 310 R CB 0.638 30.973 30.300 0.059 0.000 1.006 310 R HN 0.725 nan 8.270 nan 0.000 0.452 311 K N 2.663 123.106 120.400 0.071 0.000 2.352 311 K HA 0.128 4.440 4.320 -0.012 0.000 0.194 311 K C 0.292 176.898 176.600 0.010 0.000 1.038 311 K CA 0.356 56.683 56.287 0.067 0.000 1.023 311 K CB 0.498 33.047 32.500 0.082 0.000 0.840 311 K HN 0.270 nan 8.250 nan 0.000 0.519 312 L N 0.000 121.191 121.223 -0.054 0.000 2.949 312 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 312 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 312 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502