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 1vsa_1_C DATA FIRST_RESID 3 DATA SEQUENCE GILGVKVGMT RIFRDDRAVP VTVILAGPCP VVQRRTPEKD GYTAVQLGFL DATA SEQUENCE PQNPKRVNRP LKGHFAKAGV EPVRILREIR DFNPEGDTVT VEIFKPGERV DATA SEQUENCE DVTGTSKGRG FAGVMKRWNF AGGPDSHGAH KIHRHPGSIG NRKTPGRVYK DATA SEQUENCE GKKMAGHYGA ERVTVMNLEV VDVIPEENLL LVKGAVPGPN GGLVIVRETK DATA SEQUENCE K 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.947 174.900 0.078 0.000 0.946 3 G CA 0.000 45.185 45.100 0.142 0.000 0.502 4 I N -1.154 119.463 120.570 0.077 0.000 3.149 4 I HA 0.495 4.665 4.170 -0.000 0.000 0.310 4 I C -1.019 175.098 176.117 0.001 0.000 1.343 4 I CA -1.359 59.954 61.300 0.021 0.000 0.955 4 I CB 1.936 39.942 38.000 0.010 0.000 1.309 4 I HN 0.401 nan 8.210 nan 0.000 0.478 5 L N 4.587 125.795 121.223 -0.025 0.000 2.388 5 L HA 0.289 4.629 4.340 -0.000 0.000 0.252 5 L C 1.003 177.810 176.870 -0.105 0.000 1.357 5 L CA 0.330 55.138 54.840 -0.053 0.000 1.214 5 L CB -1.230 40.798 42.059 -0.052 0.000 1.392 5 L HN 0.550 nan 8.230 nan 0.000 0.432 6 G N 1.247 110.008 108.800 -0.066 0.000 2.272 6 G HA2 0.309 4.269 3.960 -0.000 0.000 0.247 6 G HA3 0.309 4.269 3.960 -0.000 0.000 0.247 6 G C 0.217 175.054 174.900 -0.104 0.000 1.272 6 G CA -0.329 44.727 45.100 -0.074 0.000 0.921 6 G HN 0.439 nan 8.290 nan 0.000 0.495 7 V N 1.380 121.214 119.914 -0.135 0.000 2.320 7 V HA 0.475 4.595 4.120 -0.000 0.000 0.265 7 V C 0.376 176.424 176.094 -0.077 0.000 1.048 7 V CA -1.672 60.547 62.300 -0.136 0.000 0.865 7 V CB 0.649 32.353 31.823 -0.199 0.000 1.043 7 V HN 0.672 nan 8.190 nan 0.000 0.474 8 K N 5.197 125.565 120.400 -0.053 0.000 2.491 8 K HA 0.189 4.509 4.320 -0.000 0.000 0.279 8 K C 0.373 176.954 176.600 -0.031 0.000 1.026 8 K CA 1.170 57.436 56.287 -0.035 0.000 1.070 8 K CB 0.883 33.368 32.500 -0.024 0.000 0.887 8 K HN 0.783 nan 8.250 nan 0.000 0.481 9 V N 1.178 121.075 119.914 -0.028 0.000 3.161 9 V HA 0.534 4.654 4.120 -0.000 0.000 0.228 9 V C 1.028 177.109 176.094 -0.021 0.000 1.415 9 V CA 0.286 62.572 62.300 -0.024 0.000 1.285 9 V CB -0.358 31.449 31.823 -0.027 0.000 1.100 9 V HN 0.908 nan 8.190 nan 0.000 0.478 10 G N 1.078 109.865 108.800 -0.023 0.000 2.350 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.085 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.085 10 G C -0.482 174.403 174.900 -0.026 0.000 1.159 10 G CA 0.512 45.599 45.100 -0.022 0.000 1.146 10 G HN 1.327 nan 8.290 nan 0.000 0.449 11 M N -3.327 116.256 119.600 -0.028 0.000 1.468 11 M HA 0.459 4.939 4.480 -0.000 0.000 0.568 11 M C 0.642 176.919 176.300 -0.038 0.000 2.221 11 M CA 1.158 56.438 55.300 -0.034 0.000 0.529 11 M CB -0.054 32.526 32.600 -0.032 0.000 4.338 11 M HN 2.674 nan 8.290 nan 0.000 0.458 12 T N -2.055 112.476 114.554 -0.037 0.000 13.854 12 T HA 0.073 4.423 4.350 -0.000 0.000 0.412 12 T C -0.725 173.947 174.700 -0.047 0.000 1.497 12 T CA 1.046 63.123 62.100 -0.037 0.000 2.439 12 T CB -1.230 67.614 68.868 -0.040 0.000 2.677 12 T HN 2.025 nan 8.240 nan 0.000 0.218 13 R N 1.532 121.987 120.500 -0.074 0.000 4.476 13 R HA 0.587 4.927 4.340 -0.000 0.000 0.257 13 R C -1.112 175.077 176.300 -0.185 0.000 0.946 13 R CA -0.672 55.371 56.100 -0.095 0.000 1.058 13 R CB -0.499 29.768 30.300 -0.055 0.000 1.306 13 R HN 1.205 nan 8.270 nan 0.000 0.603 14 I N -2.047 118.382 120.570 -0.236 0.000 3.522 14 I HA 0.703 4.873 4.170 -0.000 0.000 0.292 14 I C -0.164 175.742 176.117 -0.352 0.000 1.147 14 I CA -1.381 59.618 61.300 -0.501 0.000 1.032 14 I CB 0.823 38.568 38.000 -0.426 0.000 1.337 14 I HN 0.429 nan 8.210 nan 0.000 0.496 15 F N -0.270 119.679 119.950 -0.001 0.000 2.483 15 F HA 0.613 5.140 4.527 -0.000 0.000 0.187 15 F C 0.539 176.338 175.800 -0.001 0.000 0.976 15 F CA -0.454 57.545 58.000 -0.001 0.000 0.973 15 F CB -0.272 38.727 39.000 -0.001 0.000 2.047 15 F HN 0.376 nan 8.300 nan 0.000 0.701 16 R N 0.940 121.594 120.500 0.258 0.000 2.391 16 R HA 0.024 4.364 4.340 -0.000 0.000 0.242 16 R C -0.730 175.631 176.300 0.102 0.000 0.703 16 R CA 0.298 56.473 56.100 0.126 0.000 0.794 16 R CB -0.800 29.545 30.300 0.075 0.000 1.514 16 R HN 0.743 nan 8.270 nan 0.000 0.325 17 D N 0.255 120.712 120.400 0.096 0.000 3.562 17 D HA -0.201 4.439 4.640 -0.000 0.000 0.214 17 D C 0.274 176.591 176.300 0.027 0.000 1.107 17 D CA 2.294 56.325 54.000 0.052 0.000 2.251 17 D CB -1.025 39.796 40.800 0.034 0.000 1.226 17 D HN 0.601 nan 8.370 nan 0.000 0.493 18 D N -1.288 119.126 120.400 0.023 0.000 2.058 18 D HA -0.003 4.637 4.640 -0.000 0.000 0.537 18 D C 0.159 176.454 176.300 -0.008 0.000 0.886 18 D CA 0.382 54.361 54.000 -0.035 0.000 1.044 18 D CB 0.502 41.278 40.800 -0.039 0.000 1.478 18 D HN 0.456 nan 8.370 nan 0.000 0.480 19 R N 1.427 121.951 120.500 0.040 0.000 2.649 19 R HA 0.701 5.041 4.340 -0.000 0.000 0.270 19 R C 0.133 176.508 176.300 0.125 0.000 1.105 19 R CA -0.322 55.812 56.100 0.058 0.000 1.193 19 R CB 0.547 30.874 30.300 0.045 0.000 1.120 19 R HN -0.088 nan 8.270 nan 0.000 0.561 20 A N 0.455 123.344 122.820 0.115 0.000 2.282 20 A HA 0.787 5.107 4.320 -0.000 0.000 0.324 20 A C -0.678 176.953 177.584 0.079 0.000 1.119 20 A CA -0.242 51.885 52.037 0.150 0.000 0.880 20 A CB 1.367 20.458 19.000 0.152 0.000 1.294 20 A HN 1.200 nan 8.150 nan 0.000 0.493 21 V N -3.059 116.884 119.914 0.049 0.000 2.882 21 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 21 V C -3.304 172.782 176.094 -0.013 0.000 1.273 21 V CA -1.610 60.697 62.300 0.012 0.000 0.949 21 V CB 1.890 33.714 31.823 0.002 0.000 1.071 21 V HN 0.784 nan 8.190 nan 0.000 0.432 22 P HA 0.726 nan 4.420 nan 0.000 0.284 22 P C -0.865 176.418 177.300 -0.028 0.000 1.258 22 P CA -0.379 62.709 63.100 -0.020 0.000 0.824 22 P CB 1.988 33.682 31.700 -0.010 0.000 1.038 23 V N -2.523 117.370 119.914 -0.035 0.000 3.167 23 V HA 0.570 4.690 4.120 -0.000 0.000 0.293 23 V C -0.403 175.669 176.094 -0.037 0.000 1.379 23 V CA -0.746 61.531 62.300 -0.039 0.000 1.019 23 V CB 1.227 33.020 31.823 -0.050 0.000 1.115 23 V HN 0.631 nan 8.190 nan 0.000 0.442 24 T N 0.993 115.525 114.554 -0.036 0.000 2.927 24 T HA 0.796 5.146 4.350 -0.000 0.000 0.281 24 T C -0.960 173.718 174.700 -0.036 0.000 0.998 24 T CA -0.311 61.769 62.100 -0.034 0.000 1.019 24 T CB 1.518 70.365 68.868 -0.034 0.000 1.061 24 T HN 1.009 nan 8.240 nan 0.000 0.518 25 V N 4.629 124.522 119.914 -0.034 0.000 2.760 25 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 25 V C -1.012 175.062 176.094 -0.032 0.000 1.077 25 V CA -0.740 61.540 62.300 -0.033 0.000 0.910 25 V CB 1.817 33.620 31.823 -0.033 0.000 1.008 25 V HN 0.763 nan 8.190 nan 0.000 0.424 26 I N 3.742 124.292 120.570 -0.033 0.000 3.181 26 I HA 0.507 4.677 4.170 -0.000 0.000 0.311 26 I C -0.809 175.285 176.117 -0.038 0.000 1.287 26 I CA -0.601 60.676 61.300 -0.038 0.000 0.958 26 I CB 2.223 40.199 38.000 -0.040 0.000 1.294 26 I HN 0.592 nan 8.210 nan 0.000 0.467 27 L N 2.269 123.460 121.223 -0.054 0.000 2.325 27 L HA 0.877 5.217 4.340 -0.000 0.000 0.278 27 L C 0.319 177.144 176.870 -0.076 0.000 1.023 27 L CA -0.372 54.435 54.840 -0.056 0.000 0.811 27 L CB 1.630 43.654 42.059 -0.059 0.000 1.249 27 L HN 0.770 nan 8.230 nan 0.000 0.431 28 A N 2.888 125.676 122.820 -0.053 0.000 2.531 28 A HA 0.417 4.737 4.320 -0.000 0.000 0.236 28 A C 0.504 178.017 177.584 -0.119 0.000 1.062 28 A CA 0.393 52.396 52.037 -0.056 0.000 0.760 28 A CB -0.130 18.852 19.000 -0.029 0.000 0.995 28 A HN 0.982 nan 8.150 nan 0.000 0.501 29 G N 2.384 111.105 108.800 -0.132 0.000 2.607 29 G HA2 0.528 4.488 3.960 -0.000 0.000 0.332 29 G HA3 0.528 4.488 3.960 -0.000 0.000 0.332 29 G C -2.866 171.986 174.900 -0.081 0.000 1.046 29 G CA -1.274 43.690 45.100 -0.228 0.000 1.099 29 G HN 0.467 nan 8.290 nan 0.000 0.451 30 P HA 0.224 nan 4.420 nan 0.000 0.267 30 P C -0.509 176.968 177.300 0.295 0.000 1.328 30 P CA -0.145 63.070 63.100 0.191 0.000 0.990 30 P CB 0.201 32.078 31.700 0.296 0.000 1.168 31 C N 6.396 125.792 119.300 0.159 0.000 2.660 31 C HA 0.335 4.795 4.460 -0.000 0.000 0.336 31 C C -2.387 172.672 174.990 0.114 0.000 1.058 31 C CA -1.964 57.155 59.018 0.168 0.000 1.368 31 C CB 1.371 29.211 27.740 0.166 0.000 1.884 31 C HN 0.362 nan 8.230 nan 0.000 0.454 32 P HA 0.167 nan 4.420 nan 0.000 0.272 32 P C 0.156 177.527 177.300 0.119 0.000 1.230 32 P CA 0.029 63.183 63.100 0.090 0.000 0.788 32 P CB 0.652 32.394 31.700 0.070 0.000 0.949 33 V N 2.435 122.423 119.914 0.124 0.000 3.170 33 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 33 V C 0.289 176.564 176.094 0.301 0.000 1.071 33 V CA -0.123 62.281 62.300 0.172 0.000 1.063 33 V CB 1.367 33.276 31.823 0.144 0.000 1.123 33 V HN 0.388 nan 8.190 nan 0.000 0.464 34 V N 0.710 120.795 119.914 0.285 0.000 3.426 34 V HA 0.606 4.726 4.120 -0.000 0.000 0.461 34 V C -0.454 175.630 176.094 -0.017 0.000 1.576 34 V CA -0.316 62.087 62.300 0.171 0.000 1.732 34 V CB -0.272 31.577 31.823 0.043 0.000 1.199 34 V HN 0.900 nan 8.190 nan 0.000 0.603 35 Q N 1.290 121.183 119.800 0.155 0.000 2.985 35 Q HA 0.322 4.662 4.340 -0.000 0.000 0.218 35 Q C -1.759 174.269 176.000 0.047 0.000 1.013 35 Q CA -0.110 55.726 55.803 0.054 0.000 0.946 35 Q CB 1.686 30.419 28.738 -0.009 0.000 2.194 35 Q HN 0.709 nan 8.270 nan 0.000 0.539 36 R N 2.483 122.980 120.500 -0.004 0.000 2.855 36 R HA 0.352 4.692 4.340 -0.000 0.000 0.261 36 R C -0.117 176.096 176.300 -0.144 0.000 1.826 36 R CA -0.914 55.145 56.100 -0.068 0.000 1.435 36 R CB 1.048 31.316 30.300 -0.053 0.000 1.383 36 R HN 0.377 nan 8.270 nan 0.000 0.583 37 R N 0.915 121.257 120.500 -0.263 0.000 2.709 37 R HA -0.028 4.312 4.340 -0.000 0.000 0.272 37 R C -0.117 175.995 176.300 -0.314 0.000 0.977 37 R CA 0.855 56.697 56.100 -0.431 0.000 1.105 37 R CB 0.037 29.647 30.300 -1.149 0.000 0.956 37 R HN 0.441 nan 8.270 nan 0.000 0.437 38 T N 1.388 115.815 114.554 -0.212 0.000 3.289 38 T HA 0.127 4.477 4.350 -0.000 0.000 0.370 38 T C -2.235 172.473 174.700 0.014 0.000 1.546 38 T CA -0.823 61.233 62.100 -0.074 0.000 1.144 38 T CB 2.202 71.039 68.868 -0.051 0.000 1.379 38 T HN 0.309 nan 8.240 nan 0.000 0.478 39 P HA -0.156 nan 4.420 nan 0.000 0.225 39 P C 0.525 177.852 177.300 0.046 0.000 1.141 39 P CA 1.251 64.397 63.100 0.076 0.000 0.774 39 P CB 0.520 32.258 31.700 0.064 0.000 0.760 40 E N 0.935 121.151 120.200 0.026 0.000 2.551 40 E HA -0.038 4.312 4.350 -0.000 0.000 0.286 40 E C 2.089 178.701 176.600 0.019 0.000 0.719 40 E CA 0.097 56.507 56.400 0.018 0.000 1.509 40 E CB -0.418 29.286 29.700 0.007 0.000 1.531 40 E HN 0.135 nan 8.360 nan 0.000 0.526 41 K N 1.445 121.850 120.400 0.009 0.000 2.001 41 K HA -0.209 4.111 4.320 -0.000 0.000 0.223 41 K C 1.295 177.906 176.600 0.019 0.000 1.055 41 K CA 2.050 58.343 56.287 0.010 0.000 0.965 41 K CB -0.539 31.961 32.500 0.001 0.000 0.730 41 K HN 0.196 nan 8.250 nan 0.000 0.449 42 D N -0.643 119.765 120.400 0.013 0.000 2.306 42 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 42 D C 1.549 177.912 176.300 0.106 0.000 1.195 42 D CA 0.943 54.969 54.000 0.043 0.000 0.955 42 D CB -0.170 40.619 40.800 -0.019 0.000 0.921 42 D HN 0.493 nan 8.370 nan 0.000 0.269 43 G N -1.737 107.186 108.800 0.205 0.000 3.941 43 G HA2 0.228 4.188 3.960 -0.000 0.000 0.222 43 G HA3 0.228 4.188 3.960 -0.000 0.000 0.222 43 G C -0.018 175.163 174.900 0.467 0.000 1.118 43 G CA 0.194 45.479 45.100 0.309 0.000 0.880 43 G HN 0.433 nan 8.290 nan 0.000 0.546 44 Y N -2.581 117.726 120.300 0.011 0.000 2.185 44 Y HA 0.397 4.947 4.550 -0.000 0.000 0.073 44 Y C 0.810 176.716 175.900 0.010 0.000 1.007 44 Y CA 0.591 58.698 58.100 0.011 0.000 1.746 44 Y CB -0.041 38.428 38.460 0.014 0.000 1.065 44 Y HN -0.047 nan 8.280 nan 0.000 0.180 45 T N 0.250 114.554 114.554 -0.417 0.000 3.664 45 T HA 0.526 4.876 4.350 -0.000 0.000 0.301 45 T C 0.392 174.922 174.700 -0.282 0.000 0.877 45 T CA -0.084 61.857 62.100 -0.265 0.000 0.864 45 T CB -0.307 68.532 68.868 -0.047 0.000 1.209 45 T HN 0.826 nan 8.240 nan 0.000 0.764 46 A N 1.879 124.396 122.820 -0.505 0.000 2.615 46 A HA 0.421 4.741 4.320 -0.000 0.000 0.230 46 A C 0.763 178.308 177.584 -0.065 0.000 1.062 46 A CA 0.285 52.257 52.037 -0.108 0.000 0.758 46 A CB 0.024 19.051 19.000 0.046 0.000 0.995 46 A HN 0.332 nan 8.150 nan 0.000 0.511 47 V N 1.280 121.232 119.914 0.063 0.000 3.369 47 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 47 V C 0.335 176.482 176.094 0.089 0.000 1.069 47 V CA -0.560 61.797 62.300 0.096 0.000 1.042 47 V CB 1.038 32.996 31.823 0.226 0.000 1.192 47 V HN 0.885 nan 8.190 nan 0.000 0.447 48 Q N 1.120 120.984 119.800 0.107 0.000 2.605 48 Q HA 0.413 4.753 4.340 -0.000 0.000 0.228 48 Q C -2.073 173.995 176.000 0.113 0.000 0.805 48 Q CA -0.391 55.469 55.803 0.095 0.000 0.894 48 Q CB 1.801 30.581 28.738 0.070 0.000 1.469 48 Q HN 0.410 nan 8.270 nan 0.000 0.445 49 L N 0.627 121.915 121.223 0.109 0.000 2.323 49 L HA 0.941 5.281 4.340 -0.000 0.000 0.265 49 L C 0.424 177.359 176.870 0.109 0.000 1.012 49 L CA -0.591 54.317 54.840 0.115 0.000 0.820 49 L CB 1.891 44.016 42.059 0.111 0.000 1.334 49 L HN 0.668 nan 8.230 nan 0.000 0.427 50 G N -0.343 108.531 108.800 0.124 0.000 2.704 50 G HA2 0.556 4.516 3.960 -0.000 0.000 0.293 50 G HA3 0.556 4.516 3.960 -0.000 0.000 0.293 50 G C -1.396 173.621 174.900 0.194 0.000 1.421 50 G CA -0.188 44.994 45.100 0.137 0.000 0.870 50 G HN 0.484 nan 8.290 nan 0.000 0.492 51 F N 1.156 121.123 119.950 0.028 0.000 2.022 51 F HA 0.522 5.049 4.527 -0.000 0.000 0.211 51 F C 0.498 176.310 175.800 0.020 0.000 1.278 51 F CA -0.380 57.634 58.000 0.023 0.000 1.261 51 F CB -0.281 38.730 39.000 0.018 0.000 1.929 51 F HN 0.316 nan 8.300 nan 0.000 0.136 52 L N 2.701 123.962 121.223 0.063 0.000 4.458 52 L HA -0.191 4.149 4.340 -0.000 0.000 0.497 52 L C -2.410 174.239 176.870 -0.369 0.000 1.004 52 L CA 0.263 54.997 54.840 -0.176 0.000 0.631 52 L CB -2.378 39.774 42.059 0.156 0.000 1.545 52 L HN 0.155 nan 8.230 nan 0.000 0.725 53 P HA -0.041 nan 4.420 nan 0.000 0.238 53 P C 0.091 177.265 177.300 -0.209 0.000 1.434 53 P CA 0.515 63.402 63.100 -0.356 0.000 1.292 53 P CB -0.036 31.425 31.700 -0.399 0.000 1.804 54 Q N 0.767 120.488 119.800 -0.131 0.000 2.943 54 Q HA 0.483 4.823 4.340 -0.000 0.000 0.341 54 Q C -1.164 174.809 176.000 -0.044 0.000 0.858 54 Q CA -1.189 54.571 55.803 -0.073 0.000 0.804 54 Q CB 1.071 29.778 28.738 -0.053 0.000 1.399 54 Q HN -0.006 nan 8.270 nan 0.000 0.511 55 N N -0.217 118.467 118.700 -0.027 0.000 3.473 55 N HA -0.063 4.676 4.740 -0.000 0.000 0.267 55 N C -2.847 172.654 175.510 -0.016 0.000 1.047 55 N CA -0.091 52.949 53.050 -0.017 0.000 0.677 55 N CB -0.623 37.855 38.487 -0.015 0.000 1.198 55 N HN 0.430 nan 8.380 nan 0.000 0.588 56 P HA -0.042 nan 4.420 nan 0.000 0.213 56 P C -0.257 177.037 177.300 -0.010 0.000 1.492 56 P CA 0.741 63.834 63.100 -0.012 0.000 1.034 56 P CB -0.219 31.475 31.700 -0.009 0.000 1.816 57 K N 1.626 122.020 120.400 -0.010 0.000 4.868 57 K HA -0.202 4.118 4.320 -0.000 0.000 0.324 57 K C -0.186 176.409 176.600 -0.008 0.000 0.971 57 K CA 0.564 56.846 56.287 -0.008 0.000 1.034 57 K CB -1.203 31.292 32.500 -0.007 0.000 1.672 57 K HN 0.390 nan 8.250 nan 0.000 0.426 58 R N 0.767 121.262 120.500 -0.008 0.000 2.508 58 R HA 0.057 4.397 4.340 -0.000 0.000 0.420 58 R C 1.178 177.473 176.300 -0.009 0.000 0.866 58 R CA 0.194 56.290 56.100 -0.008 0.000 1.103 58 R CB 0.147 30.444 30.300 -0.006 0.000 1.657 58 R HN 0.185 nan 8.270 nan 0.000 0.562 59 V N 1.775 121.682 119.914 -0.011 0.000 2.218 59 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 59 V C -0.048 176.037 176.094 -0.016 0.000 1.057 59 V CA 2.485 64.777 62.300 -0.014 0.000 1.022 59 V CB -0.347 31.465 31.823 -0.018 0.000 0.645 59 V HN 0.788 nan 8.190 nan 0.000 0.451 60 N N -2.151 116.538 118.700 -0.018 0.000 4.327 60 N HA -0.095 4.645 4.740 -0.000 0.000 0.232 60 N C 0.567 176.061 175.510 -0.026 0.000 2.198 60 N CA 0.266 53.305 53.050 -0.019 0.000 2.713 60 N CB -0.211 38.265 38.487 -0.018 0.000 0.392 60 N HN 0.627 nan 8.380 nan 0.000 0.555 61 R N 0.839 121.325 120.500 -0.024 0.000 2.459 61 R HA -0.244 4.096 4.340 -0.000 0.000 0.216 61 R C -1.597 174.678 176.300 -0.041 0.000 0.939 61 R CA 2.258 58.341 56.100 -0.028 0.000 0.742 61 R CB -2.477 27.808 30.300 -0.024 0.000 0.901 61 R HN 0.405 nan 8.270 nan 0.000 0.382 62 P HA 0.050 nan 4.420 nan 0.000 0.260 62 P C 0.040 177.296 177.300 -0.074 0.000 1.651 62 P CA 0.280 63.340 63.100 -0.066 0.000 1.139 62 P CB 0.840 32.506 31.700 -0.057 0.000 1.756 63 L N 2.973 124.146 121.223 -0.083 0.000 2.307 63 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 63 L C 1.095 177.901 176.870 -0.106 0.000 1.099 63 L CA 0.657 55.453 54.840 -0.073 0.000 0.816 63 L CB -0.305 41.725 42.059 -0.048 0.000 0.952 63 L HN 0.095 nan 8.230 nan 0.000 0.455 64 K N -0.405 119.866 120.400 -0.214 0.000 3.184 64 K HA -0.237 4.083 4.320 -0.000 0.000 0.301 64 K C 0.879 177.409 176.600 -0.118 0.000 1.170 64 K CA 0.649 56.688 56.287 -0.412 0.000 0.897 64 K CB -2.397 29.926 32.500 -0.295 0.000 1.218 64 K HN 0.607 nan 8.250 nan 0.000 0.441 65 G N 1.773 110.559 108.800 -0.023 0.000 3.263 65 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.246 65 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.246 65 G C -0.221 174.768 174.900 0.149 0.000 0.982 65 G CA -0.074 45.069 45.100 0.072 0.000 1.897 65 G HN 0.706 nan 8.290 nan 0.000 0.624 66 H N -1.383 117.642 119.070 -0.074 0.000 2.690 66 H HA 0.726 5.282 4.556 -0.000 0.000 0.280 66 H C -1.047 174.299 175.328 0.030 0.000 1.138 66 H CA -1.373 54.646 56.048 -0.048 0.000 1.241 66 H CB 0.538 30.228 29.762 -0.121 0.000 1.394 66 H HN 0.148 nan 8.280 nan 0.000 0.489 67 F N 0.645 120.579 119.950 -0.026 0.000 2.735 67 F HA 0.166 4.693 4.527 -0.000 0.000 0.316 67 F C 0.769 176.545 175.800 -0.040 0.000 1.093 67 F CA -0.814 57.130 58.000 -0.092 0.000 0.989 67 F CB 1.166 40.090 39.000 -0.127 0.000 1.246 67 F HN 0.614 nan 8.300 nan 0.000 0.463 68 A N 2.658 125.495 122.820 0.028 0.000 2.067 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.224 68 A C 0.651 178.238 177.584 0.005 0.000 1.172 68 A CA 1.621 53.643 52.037 -0.024 0.000 0.662 68 A CB -0.427 18.507 19.000 -0.109 0.000 0.814 68 A HN 0.466 nan 8.150 nan 0.000 0.468 69 K N -0.696 119.724 120.400 0.035 0.000 2.292 69 K HA 0.555 4.875 4.320 -0.000 0.000 0.270 69 K C 0.586 177.241 176.600 0.092 0.000 1.062 69 K CA 0.171 56.488 56.287 0.050 0.000 0.916 69 K CB 1.353 33.879 32.500 0.042 0.000 1.166 69 K HN 0.272 nan 8.250 nan 0.000 0.458 70 A N 2.298 125.154 122.820 0.060 0.000 2.182 70 A HA 0.397 4.717 4.320 -0.000 0.000 0.222 70 A C 1.002 178.601 177.584 0.025 0.000 1.904 70 A CA 0.603 52.674 52.037 0.056 0.000 0.808 70 A CB -0.685 18.343 19.000 0.047 0.000 1.404 70 A HN 0.792 nan 8.150 nan 0.000 0.587 71 G N -0.429 108.376 108.800 0.007 0.000 2.367 71 G HA2 0.029 3.989 3.960 -0.000 0.000 0.295 71 G HA3 0.029 3.989 3.960 -0.000 0.000 0.295 71 G C 0.568 175.456 174.900 -0.020 0.000 1.019 71 G CA 0.560 45.651 45.100 -0.015 0.000 1.224 71 G HN 1.548 nan 8.290 nan 0.000 0.510 72 V N -1.062 118.846 119.914 -0.010 0.000 2.724 72 V HA -0.309 3.811 4.120 -0.000 0.000 0.137 72 V C 0.992 177.078 176.094 -0.013 0.000 0.474 72 V CA 2.305 64.599 62.300 -0.011 0.000 1.226 72 V CB -1.736 30.076 31.823 -0.018 0.000 1.428 72 V HN 1.820 nan 8.190 nan 0.000 1.010 73 E N -2.731 117.465 120.200 -0.007 0.000 7.598 73 E HA -0.115 4.235 4.350 -0.000 0.000 0.448 73 E C -2.066 174.521 176.600 -0.023 0.000 0.412 73 E CA 0.599 56.997 56.400 -0.004 0.000 0.756 73 E CB -0.726 28.973 29.700 -0.002 0.000 0.964 73 E HN 0.462 nan 8.360 nan 0.000 0.262 74 P HA 0.141 nan 4.420 nan 0.000 0.284 74 P C 1.080 178.380 177.300 -0.000 0.000 1.343 74 P CA -0.290 62.792 63.100 -0.030 0.000 0.826 74 P CB 0.713 32.416 31.700 0.005 0.000 0.956 75 V N 4.168 124.075 119.914 -0.013 0.000 2.453 75 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 75 V C 1.994 178.128 176.094 0.066 0.000 1.068 75 V CA 1.631 63.944 62.300 0.022 0.000 1.070 75 V CB -1.108 30.728 31.823 0.021 0.000 0.664 75 V HN 0.588 nan 8.190 nan 0.000 0.461 76 R N 0.718 121.287 120.500 0.115 0.000 4.980 76 R HA 0.121 4.461 4.340 -0.000 0.000 0.190 76 R C 0.449 176.816 176.300 0.112 0.000 2.095 76 R CA -0.208 55.991 56.100 0.164 0.000 1.717 76 R CB -1.047 29.447 30.300 0.323 0.000 1.337 76 R HN 0.468 nan 8.270 nan 0.000 0.820 77 I N 0.243 120.858 120.570 0.074 0.000 3.624 77 I HA -0.392 3.778 4.170 -0.000 0.000 0.246 77 I C 0.813 176.968 176.117 0.063 0.000 1.322 77 I CA 0.962 62.296 61.300 0.057 0.000 1.123 77 I CB 0.006 38.030 38.000 0.041 0.000 1.446 77 I HN 0.344 nan 8.210 nan 0.000 0.768 78 L N 1.367 122.621 121.223 0.051 0.000 2.290 78 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 78 L C -0.270 176.634 176.870 0.056 0.000 1.078 78 L CA -0.178 54.696 54.840 0.056 0.000 0.815 78 L CB 0.793 42.879 42.059 0.045 0.000 1.162 78 L HN 0.435 nan 8.230 nan 0.000 0.435 79 R N 2.202 122.742 120.500 0.066 0.000 2.686 79 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 79 R C -1.189 175.158 176.300 0.078 0.000 0.978 79 R CA -0.669 55.470 56.100 0.065 0.000 0.897 79 R CB 1.731 32.066 30.300 0.059 0.000 1.192 79 R HN 0.417 nan 8.270 nan 0.000 0.457 80 E N 2.593 122.842 120.200 0.083 0.000 2.101 80 E HA 0.244 4.593 4.350 -0.000 0.000 0.260 80 E C -0.516 176.152 176.600 0.114 0.000 0.897 80 E CA -0.528 55.935 56.400 0.105 0.000 0.744 80 E CB 0.848 30.622 29.700 0.125 0.000 1.140 80 E HN 0.283 nan 8.360 nan 0.000 0.419 81 I N 4.090 124.735 120.570 0.126 0.000 2.455 81 I HA -0.009 4.161 4.170 -0.000 0.000 0.303 81 I C 1.416 177.628 176.117 0.159 0.000 1.180 81 I CA 0.170 61.547 61.300 0.127 0.000 1.469 81 I CB -0.996 37.084 38.000 0.132 0.000 1.480 81 I HN 0.479 nan 8.210 nan 0.000 0.669 82 R N 3.990 124.575 120.500 0.141 0.000 3.197 82 R HA -0.294 4.046 4.340 -0.000 0.000 0.533 82 R C -0.300 176.120 176.300 0.201 0.000 0.609 82 R CA 2.410 58.605 56.100 0.159 0.000 0.323 82 R CB -0.926 29.443 30.300 0.115 0.000 0.589 82 R HN 0.617 nan 8.270 nan 0.000 0.241 83 D N -1.054 119.455 120.400 0.181 0.000 2.473 83 D HA 0.283 4.923 4.640 -0.000 0.000 0.253 83 D C -1.140 175.292 176.300 0.219 0.000 1.233 83 D CA -0.099 54.005 54.000 0.172 0.000 0.908 83 D CB 0.551 41.437 40.800 0.144 0.000 1.170 83 D HN 0.295 nan 8.370 nan 0.000 0.558 84 F N 2.924 122.897 119.950 0.038 0.000 2.872 84 F HA 0.196 4.723 4.527 -0.000 0.000 0.365 84 F C -0.997 174.807 175.800 0.007 0.000 1.296 84 F CA -0.687 57.328 58.000 0.025 0.000 1.199 84 F CB 0.562 39.580 39.000 0.029 0.000 1.687 84 F HN 0.032 nan 8.300 nan 0.000 0.604 85 N N 6.331 124.772 118.700 -0.431 0.000 2.558 85 N HA 0.332 5.072 4.740 -0.000 0.000 0.233 85 N C -2.581 172.619 175.510 -0.517 0.000 1.038 85 N CA -0.991 51.788 53.050 -0.453 0.000 0.934 85 N CB 1.054 39.413 38.487 -0.213 0.000 1.175 85 N HN 0.425 nan 8.380 nan 0.000 0.512 86 P HA 0.328 nan 4.420 nan 0.000 0.351 86 P C 0.192 177.344 177.300 -0.247 0.000 1.234 86 P CA -0.146 62.692 63.100 -0.438 0.000 0.783 86 P CB 0.770 32.158 31.700 -0.520 0.000 1.618 87 E N -1.208 118.901 120.200 -0.151 0.000 2.427 87 E HA 0.244 4.594 4.350 -0.000 0.000 0.196 87 E C 0.584 177.117 176.600 -0.111 0.000 1.028 87 E CA 0.273 56.608 56.400 -0.107 0.000 0.864 87 E CB -0.931 28.729 29.700 -0.067 0.000 0.813 87 E HN 0.693 nan 8.360 nan 0.000 0.514 88 G N 1.434 110.166 108.800 -0.114 0.000 3.413 88 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.556 88 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.556 88 G C -0.788 174.079 174.900 -0.054 0.000 0.870 88 G CA 0.127 45.177 45.100 -0.083 0.000 0.729 88 G HN 0.308 nan 8.290 nan 0.000 0.428 89 D N 0.792 121.193 120.400 0.001 0.000 3.222 89 D HA 0.445 5.085 4.640 -0.000 0.000 0.198 89 D C 0.367 176.682 176.300 0.026 0.000 1.360 89 D CA 1.051 55.048 54.000 -0.006 0.000 1.388 89 D CB -0.364 40.422 40.800 -0.023 0.000 1.213 89 D HN 1.264 nan 8.370 nan 0.000 0.717 90 T N -1.277 113.305 114.554 0.045 0.000 0.541 90 T HA -0.113 4.237 4.350 -0.000 0.000 0.774 90 T C -0.139 174.585 174.700 0.040 0.000 0.992 90 T CA 0.014 62.145 62.100 0.051 0.000 4.077 90 T CB -0.248 68.642 68.868 0.037 0.000 2.303 90 T HN 0.184 nan 8.240 nan 0.000 0.398 91 V N 1.776 121.707 119.914 0.028 0.000 2.919 91 V HA 0.956 5.076 4.120 -0.000 0.000 0.316 91 V C 0.336 176.411 176.094 -0.032 0.000 1.077 91 V CA 0.075 62.360 62.300 -0.026 0.000 0.977 91 V CB 2.286 34.097 31.823 -0.020 0.000 1.039 91 V HN 1.486 nan 8.190 nan 0.000 0.441 92 T N -1.777 112.725 114.554 -0.086 0.000 2.831 92 T HA 0.300 4.650 4.350 -0.000 0.000 0.333 92 T C 0.639 175.279 174.700 -0.100 0.000 1.684 92 T CA -0.052 62.007 62.100 -0.069 0.000 1.049 92 T CB 1.010 69.848 68.868 -0.050 0.000 1.518 92 T HN 0.637 nan 8.240 nan 0.000 0.491 93 V N -0.366 119.517 119.914 -0.051 0.000 2.278 93 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 93 V C 2.256 178.321 176.094 -0.049 0.000 1.062 93 V CA 2.241 64.528 62.300 -0.023 0.000 1.038 93 V CB -1.546 30.277 31.823 -0.001 0.000 0.646 93 V HN 0.921 nan 8.190 nan 0.000 0.447 94 E N 0.771 120.931 120.200 -0.066 0.000 2.233 94 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 94 E C 1.924 178.427 176.600 -0.161 0.000 1.004 94 E CA 1.679 58.035 56.400 -0.073 0.000 0.819 94 E CB -0.766 28.899 29.700 -0.059 0.000 0.738 94 E HN 0.704 nan 8.360 nan 0.000 0.478 95 I N -0.317 120.065 120.570 -0.312 0.000 2.229 95 I HA -0.274 3.896 4.170 -0.000 0.000 0.250 95 I C 0.121 175.750 176.117 -0.813 0.000 1.096 95 I CA 0.996 61.893 61.300 -0.672 0.000 1.358 95 I CB -0.130 37.248 38.000 -1.037 0.000 1.047 95 I HN -0.007 nan 8.210 nan 0.000 0.422 96 F N -0.133 119.791 119.950 -0.042 0.000 2.556 96 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 96 F C 0.005 175.790 175.800 -0.026 0.000 1.106 96 F CA -1.193 56.785 58.000 -0.036 0.000 0.911 96 F CB 1.224 40.197 39.000 -0.043 0.000 1.190 96 F HN -0.322 nan 8.300 nan 0.000 0.448 97 K N 2.343 122.853 120.400 0.183 0.000 2.123 97 K HA 0.560 4.880 4.320 -0.000 0.000 0.248 97 K C -2.695 173.950 176.600 0.075 0.000 0.969 97 K CA -1.929 54.414 56.287 0.094 0.000 0.882 97 K CB 0.942 33.478 32.500 0.061 0.000 1.080 97 K HN 0.204 nan 8.250 nan 0.000 0.441 98 P HA -0.122 nan 4.420 nan 0.000 0.266 98 P C 0.640 177.950 177.300 0.016 0.000 1.186 98 P CA 1.156 64.270 63.100 0.022 0.000 0.767 98 P CB 0.479 32.188 31.700 0.015 0.000 0.820 99 G N 1.493 110.293 108.800 -0.000 0.000 2.579 99 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.222 99 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.222 99 G C 0.025 174.916 174.900 -0.016 0.000 1.201 99 G CA -0.242 44.854 45.100 -0.005 0.000 0.710 99 G HN 0.583 nan 8.290 nan 0.000 0.516 100 E N 1.531 121.727 120.200 -0.006 0.000 2.708 100 E HA 0.188 4.538 4.350 -0.000 0.000 0.260 100 E C 0.634 177.184 176.600 -0.083 0.000 0.937 100 E CA 0.424 56.810 56.400 -0.023 0.000 0.953 100 E CB 0.424 30.134 29.700 0.018 0.000 0.915 100 E HN 0.470 nan 8.360 nan 0.000 0.487 101 R N 2.184 122.635 120.500 -0.081 0.000 2.407 101 R HA 0.455 4.795 4.340 -0.000 0.000 0.303 101 R C -0.784 175.431 176.300 -0.141 0.000 0.981 101 R CA -0.579 55.461 56.100 -0.100 0.000 0.905 101 R CB 1.012 31.276 30.300 -0.060 0.000 1.099 101 R HN 0.393 nan 8.270 nan 0.000 0.459 102 V N -0.562 119.250 119.914 -0.170 0.000 3.216 102 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 102 V C -1.221 174.792 176.094 -0.136 0.000 1.286 102 V CA -1.200 60.987 62.300 -0.189 0.000 1.048 102 V CB 2.154 33.768 31.823 -0.349 0.000 1.081 102 V HN 0.621 nan 8.190 nan 0.000 0.442 103 D N 0.526 120.861 120.400 -0.108 0.000 2.423 103 D HA 0.843 5.483 4.640 -0.000 0.000 0.255 103 D C -0.216 176.033 176.300 -0.085 0.000 1.174 103 D CA -0.124 53.831 54.000 -0.076 0.000 1.008 103 D CB 1.752 42.522 40.800 -0.050 0.000 1.101 103 D HN 0.752 nan 8.370 nan 0.000 0.516 104 V N -0.983 118.895 119.914 -0.061 0.000 3.264 104 V HA 0.569 4.689 4.120 -0.000 0.000 0.294 104 V C -0.066 176.006 176.094 -0.036 0.000 1.429 104 V CA -0.723 61.543 62.300 -0.056 0.000 1.053 104 V CB 2.108 33.891 31.823 -0.067 0.000 1.128 104 V HN 0.643 nan 8.190 nan 0.000 0.452 105 T N -0.520 114.016 114.554 -0.030 0.000 2.591 105 T HA 0.973 5.323 4.350 -0.000 0.000 0.274 105 T C -0.020 174.668 174.700 -0.020 0.000 0.945 105 T CA 0.230 62.317 62.100 -0.022 0.000 1.087 105 T CB 1.928 70.787 68.868 -0.015 0.000 1.416 105 T HN 1.612 nan 8.240 nan 0.000 0.514 106 G N 0.154 108.944 108.800 -0.016 0.000 2.491 106 G HA2 0.406 4.366 3.960 -0.000 0.000 0.183 106 G HA3 0.406 4.366 3.960 -0.000 0.000 0.183 106 G C -1.654 173.238 174.900 -0.013 0.000 1.221 106 G CA -0.171 44.920 45.100 -0.015 0.000 0.996 106 G HN 0.825 nan 8.290 nan 0.000 0.474 107 T N 1.090 115.637 114.554 -0.011 0.000 2.937 107 T HA 0.668 5.018 4.350 -0.000 0.000 0.297 107 T C 0.540 175.238 174.700 -0.003 0.000 0.991 107 T CA 0.217 62.311 62.100 -0.010 0.000 0.990 107 T CB 1.351 70.214 68.868 -0.008 0.000 0.991 107 T HN 1.318 nan 8.240 nan 0.000 0.440 108 S N 3.269 118.969 115.700 -0.001 0.000 2.562 108 S HA 0.508 4.978 4.470 -0.000 0.000 0.256 108 S C -0.156 174.459 174.600 0.025 0.000 1.248 108 S CA -0.570 57.639 58.200 0.016 0.000 0.988 108 S CB 0.324 63.542 63.200 0.029 0.000 1.035 108 S HN 0.626 nan 8.310 nan 0.000 0.548 109 K N -0.392 120.037 120.400 0.048 0.000 2.371 109 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 109 K C -0.077 176.572 176.600 0.083 0.000 0.934 109 K CA -0.614 55.702 56.287 0.048 0.000 0.798 109 K CB 2.011 34.531 32.500 0.033 0.000 1.204 109 K HN 0.782 nan 8.250 nan 0.000 0.427 110 G N 1.299 110.143 108.800 0.074 0.000 2.467 110 G HA2 0.300 4.260 3.960 -0.000 0.000 0.257 110 G HA3 0.300 4.260 3.960 -0.000 0.000 0.257 110 G C -0.426 174.534 174.900 0.099 0.000 1.227 110 G CA -0.456 44.708 45.100 0.108 0.000 0.835 110 G HN 0.533 nan 8.290 nan 0.000 0.556 111 R N 2.113 122.690 120.500 0.128 0.000 2.984 111 R HA 0.294 4.634 4.340 -0.000 0.000 0.252 111 R C 0.954 177.297 176.300 0.072 0.000 1.842 111 R CA -0.126 56.012 56.100 0.064 0.000 1.389 111 R CB 0.919 31.213 30.300 -0.010 0.000 1.454 111 R HN 0.960 nan 8.270 nan 0.000 0.578 112 G N 2.639 111.485 108.800 0.077 0.000 2.512 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.936 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.936 112 G C -0.145 174.739 174.900 -0.025 0.000 1.344 112 G CA 0.458 45.554 45.100 -0.006 0.000 0.883 112 G HN 0.529 nan 8.290 nan 0.000 0.560 113 F N 1.151 120.969 119.950 -0.219 0.000 2.411 113 F HA 0.621 5.148 4.527 -0.000 0.000 0.352 113 F C 0.267 175.993 175.800 -0.124 0.000 1.123 113 F CA -0.596 57.295 58.000 -0.182 0.000 1.044 113 F CB 0.974 39.857 39.000 -0.195 0.000 1.135 113 F HN 0.734 nan 8.300 nan 0.000 0.461 114 A N 4.151 127.337 122.820 0.610 0.000 2.485 114 A HA 0.824 5.144 4.320 -0.000 0.000 0.292 114 A C -0.619 177.153 177.584 0.314 0.000 1.147 114 A CA -0.461 51.758 52.037 0.304 0.000 0.750 114 A CB 1.242 20.249 19.000 0.011 0.000 1.331 114 A HN 0.933 nan 8.150 nan 0.000 0.419 115 G N -1.006 107.886 108.800 0.153 0.000 2.511 115 G HA2 0.531 4.491 3.960 -0.000 0.000 0.316 115 G HA3 0.531 4.491 3.960 -0.000 0.000 0.316 115 G C 0.360 175.237 174.900 -0.039 0.000 1.210 115 G CA 0.036 45.196 45.100 0.100 0.000 0.969 115 G HN 1.256 nan 8.290 nan 0.000 0.492 116 V N 1.278 121.146 119.914 -0.076 0.000 4.096 116 V HA -0.011 4.109 4.120 -0.000 0.000 0.290 116 V C 1.929 177.921 176.094 -0.170 0.000 1.025 116 V CA 1.179 63.360 62.300 -0.198 0.000 1.064 116 V CB 0.599 31.894 31.823 -0.880 0.000 1.187 116 V HN 1.007 nan 8.190 nan 0.000 0.462 117 M N -1.428 118.100 119.600 -0.120 0.000 2.796 117 M HA -0.256 4.224 4.480 -0.000 0.000 0.144 117 M C 1.173 177.480 176.300 0.012 0.000 0.701 117 M CA 2.608 57.959 55.300 0.085 0.000 0.549 117 M CB -1.387 31.287 32.600 0.123 0.000 2.026 117 M HN 0.811 nan 8.290 nan 0.000 0.259 118 K N -1.004 119.354 120.400 -0.069 0.000 2.309 118 K HA 0.209 4.529 4.320 -0.000 0.000 0.210 118 K C 1.713 178.171 176.600 -0.237 0.000 1.114 118 K CA 0.326 56.533 56.287 -0.133 0.000 0.912 118 K CB -0.250 32.169 32.500 -0.134 0.000 1.198 118 K HN 0.315 nan 8.250 nan 0.000 0.471 119 R N 0.199 120.524 120.500 -0.292 0.000 2.151 119 R HA -0.146 4.194 4.340 -0.000 0.000 0.220 119 R C 1.990 178.007 176.300 -0.472 0.000 1.120 119 R CA 2.159 57.931 56.100 -0.547 0.000 0.882 119 R CB -0.569 29.248 30.300 -0.806 0.000 0.806 119 R HN 0.235 nan 8.270 nan 0.000 0.440 120 W N -0.562 120.708 121.300 -0.049 0.000 3.114 120 W HA 0.293 4.952 4.660 -0.000 0.000 0.279 120 W C -0.206 176.364 176.519 0.086 0.000 1.277 120 W CA -0.433 56.926 57.345 0.025 0.000 1.630 120 W CB -0.180 29.288 29.460 0.015 0.000 1.087 120 W HN 0.330 nan 8.180 nan 0.000 0.637 121 N N -0.446 118.391 118.700 0.228 0.000 2.593 121 N HA -0.188 4.552 4.740 -0.000 0.000 0.269 121 N C -0.784 175.039 175.510 0.522 0.000 1.356 121 N CA 0.124 53.329 53.050 0.258 0.000 0.884 121 N CB -1.196 37.412 38.487 0.203 0.000 0.913 121 N HN -0.131 nan 8.380 nan 0.000 0.497 122 F N 1.167 121.178 119.950 0.101 0.000 3.084 122 F HA 0.840 5.367 4.527 -0.000 0.000 0.232 122 F C 1.513 177.345 175.800 0.055 0.000 1.511 122 F CA 0.203 58.251 58.000 0.079 0.000 0.942 122 F CB -0.237 38.814 39.000 0.086 0.000 1.935 122 F HN 0.446 nan 8.300 nan 0.000 0.403 123 A N -0.585 122.397 122.820 0.271 0.000 2.630 123 A HA 0.549 4.869 4.320 -0.000 0.000 0.287 123 A C 0.951 178.613 177.584 0.130 0.000 1.040 123 A CA 0.404 52.520 52.037 0.133 0.000 0.971 123 A CB -0.708 18.322 19.000 0.051 0.000 1.241 123 A HN 1.119 nan 8.150 nan 0.000 0.558 124 G N 0.409 109.313 108.800 0.173 0.000 2.702 124 G HA2 0.104 4.064 3.960 -0.000 0.000 0.342 124 G HA3 0.104 4.064 3.960 -0.000 0.000 0.342 124 G C 1.058 176.037 174.900 0.131 0.000 1.258 124 G CA 1.060 46.246 45.100 0.142 0.000 0.990 124 G HN 2.144 nan 8.290 nan 0.000 0.548 125 G N -1.355 107.513 108.800 0.113 0.000 2.435 125 G HA2 0.675 4.635 3.960 -0.000 0.000 0.296 125 G HA3 0.675 4.635 3.960 -0.000 0.000 0.296 125 G C -3.035 171.921 174.900 0.094 0.000 1.240 125 G CA 0.422 45.587 45.100 0.108 0.000 0.872 125 G HN 1.127 nan 8.290 nan 0.000 0.480 126 P HA 0.351 nan 4.420 nan 0.000 0.274 126 P C -0.430 176.958 177.300 0.147 0.000 1.504 126 P CA -0.221 62.941 63.100 0.102 0.000 1.011 126 P CB 1.420 33.166 31.700 0.076 0.000 1.366 127 D N 1.032 121.487 120.400 0.092 0.000 2.263 127 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 127 D C 0.453 176.734 176.300 -0.032 0.000 1.013 127 D CA 1.796 55.804 54.000 0.013 0.000 0.892 127 D CB 0.098 40.912 40.800 0.023 0.000 0.909 127 D HN 0.437 nan 8.370 nan 0.000 0.449 128 S N -2.605 113.162 115.700 0.113 0.000 2.596 128 S HA 0.325 4.795 4.470 -0.000 0.000 0.305 128 S C -0.890 173.801 174.600 0.151 0.000 1.086 128 S CA -0.789 57.464 58.200 0.087 0.000 0.909 128 S CB 0.458 63.631 63.200 -0.045 0.000 1.106 128 S HN 0.235 nan 8.310 nan 0.000 0.450 129 H N 2.233 121.344 119.070 0.069 0.000 5.308 129 H HA 0.240 4.796 4.556 -0.000 0.000 0.085 129 H C 1.401 176.762 175.328 0.054 0.000 1.314 129 H CA 0.176 56.255 56.048 0.051 0.000 0.457 129 H CB -0.043 29.749 29.762 0.051 0.000 1.619 129 H HN 0.653 nan 8.280 nan 0.000 0.088 130 G N 1.058 109.994 108.800 0.227 0.000 2.713 130 G HA2 0.192 4.152 3.960 -0.000 0.000 0.170 130 G HA3 0.192 4.152 3.960 -0.000 0.000 0.170 130 G C 1.110 176.080 174.900 0.117 0.000 1.724 130 G CA 1.155 46.336 45.100 0.134 0.000 0.892 130 G HN 0.511 nan 8.290 nan 0.000 0.376 131 A N -1.080 121.808 122.820 0.113 0.000 3.289 131 A HA 0.451 4.771 4.320 -0.000 0.000 0.157 131 A C 0.730 178.449 177.584 0.225 0.000 1.293 131 A CA 2.182 54.290 52.037 0.117 0.000 0.896 131 A CB -0.567 18.475 19.000 0.071 0.000 0.998 131 A HN 1.271 nan 8.150 nan 0.000 0.519 132 H N -4.101 114.990 119.070 0.035 0.000 2.891 132 H HA 0.267 4.823 4.556 -0.000 0.000 0.236 132 H C -0.735 174.542 175.328 -0.085 0.000 1.363 132 H CA -0.139 55.933 56.048 0.040 0.000 1.299 132 H CB -0.212 29.611 29.762 0.102 0.000 1.797 132 H HN 0.572 nan 8.280 nan 0.000 0.421 133 K N 0.765 120.724 120.400 -0.735 0.000 3.339 133 K HA -0.071 4.249 4.320 -0.000 0.000 0.276 133 K C -1.081 175.251 176.600 -0.447 0.000 1.375 133 K CA 0.960 56.947 56.287 -0.499 0.000 0.850 133 K CB -1.695 30.678 32.500 -0.212 0.000 1.665 133 K HN 0.506 nan 8.250 nan 0.000 0.503 134 I N -3.062 117.104 120.570 -0.673 0.000 2.355 134 I HA 0.082 4.252 4.170 -0.000 0.000 0.225 134 I C 0.234 176.134 176.117 -0.362 0.000 1.548 134 I CA -0.464 60.603 61.300 -0.388 0.000 1.115 134 I CB -0.650 37.207 38.000 -0.239 0.000 1.643 134 I HN 0.013 nan 8.210 nan 0.000 0.422 135 H N 1.679 120.761 119.070 0.020 0.000 2.551 135 H HA 0.379 4.935 4.556 -0.000 0.000 0.266 135 H C 0.108 175.481 175.328 0.075 0.000 0.977 135 H CA 0.336 56.416 56.048 0.053 0.000 1.163 135 H CB 0.600 30.394 29.762 0.054 0.000 1.381 135 H HN 0.420 nan 8.280 nan 0.000 0.581 136 R N 0.875 121.458 120.500 0.139 0.000 2.531 136 R HA 0.316 4.656 4.340 -0.000 0.000 0.293 136 R C -1.257 175.133 176.300 0.151 0.000 1.124 136 R CA -0.357 55.822 56.100 0.131 0.000 0.945 136 R CB 2.009 32.364 30.300 0.091 0.000 1.195 136 R HN 0.207 nan 8.270 nan 0.000 0.433 137 H N 2.007 121.117 119.070 0.065 0.000 3.020 137 H HA 0.107 4.662 4.556 -0.000 0.000 0.303 137 H C -2.071 173.322 175.328 0.109 0.000 1.332 137 H CA -0.659 55.424 56.048 0.059 0.000 1.282 137 H CB 2.170 31.939 29.762 0.011 0.000 1.928 137 H HN 0.400 nan 8.280 nan 0.000 0.519 138 P HA 0.133 nan 4.420 nan 0.000 0.224 138 P C 1.083 178.516 177.300 0.221 0.000 1.159 138 P CA 1.318 64.586 63.100 0.280 0.000 0.824 138 P CB 0.905 32.739 31.700 0.224 0.000 0.833 139 G N 0.837 109.796 108.800 0.264 0.000 3.284 139 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.351 139 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.351 139 G C 0.384 175.331 174.900 0.078 0.000 1.232 139 G CA 0.807 45.969 45.100 0.103 0.000 1.001 139 G HN 0.690 nan 8.290 nan 0.000 0.639 140 S N 1.381 117.112 115.700 0.051 0.000 2.594 140 S HA 0.553 5.023 4.470 -0.000 0.000 0.322 140 S C 0.949 175.561 174.600 0.019 0.000 1.085 140 S CA -0.076 58.141 58.200 0.028 0.000 1.116 140 S CB 0.430 63.632 63.200 0.004 0.000 0.979 140 S HN 1.052 nan 8.310 nan 0.000 0.465 141 I N 2.384 122.968 120.570 0.023 0.000 3.904 141 I HA 0.469 4.639 4.170 -0.000 0.000 0.333 141 I C 0.549 176.629 176.117 -0.061 0.000 1.361 141 I CA -0.275 61.020 61.300 -0.008 0.000 1.116 141 I CB -0.582 37.440 38.000 0.037 0.000 1.028 141 I HN 0.558 nan 8.210 nan 0.000 0.398 142 G N 0.813 109.589 108.800 -0.042 0.000 2.690 142 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 142 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 142 G C -0.743 174.135 174.900 -0.036 0.000 1.403 142 G CA -0.574 44.495 45.100 -0.050 0.000 0.864 142 G HN 0.135 nan 8.290 nan 0.000 0.480 143 N N -0.335 118.345 118.700 -0.035 0.000 2.128 143 N HA 0.190 4.930 4.740 -0.000 0.000 0.242 143 N C 1.586 177.089 175.510 -0.012 0.000 1.256 143 N CA 0.345 53.380 53.050 -0.024 0.000 0.933 143 N CB 0.083 38.558 38.487 -0.020 0.000 0.992 143 N HN 0.645 nan 8.380 nan 0.000 0.405 144 R N 0.381 120.877 120.500 -0.006 0.000 3.006 144 R HA 0.361 4.701 4.340 -0.000 0.000 0.150 144 R C 0.115 176.417 176.300 0.003 0.000 1.285 144 R CA -0.458 55.641 56.100 -0.002 0.000 0.813 144 R CB -0.515 29.783 30.300 -0.003 0.000 1.582 144 R HN 0.186 nan 8.270 nan 0.000 0.441 145 K N 2.025 122.427 120.400 0.004 0.000 2.699 145 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 145 K C -0.306 176.298 176.600 0.008 0.000 1.008 145 K CA 0.540 56.831 56.287 0.006 0.000 1.100 145 K CB -0.373 32.130 32.500 0.005 0.000 0.878 145 K HN 0.534 nan 8.250 nan 0.000 0.496 146 T N -0.767 113.792 114.554 0.008 0.000 3.060 146 T HA 0.206 4.556 4.350 -0.000 0.000 0.367 146 T C -2.085 172.625 174.700 0.016 0.000 1.229 146 T CA -1.688 60.417 62.100 0.009 0.000 1.104 146 T CB 1.412 70.282 68.868 0.003 0.000 1.083 146 T HN -0.072 nan 8.240 nan 0.000 0.524 147 P HA 0.217 nan 4.420 nan 0.000 0.255 147 P C 1.345 178.657 177.300 0.020 0.000 1.427 147 P CA 0.363 63.477 63.100 0.023 0.000 0.863 147 P CB -0.405 31.312 31.700 0.028 0.000 1.444 148 G N 2.040 110.851 108.800 0.019 0.000 5.229 148 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.250 148 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.250 148 G C 0.993 175.906 174.900 0.022 0.000 1.380 148 G CA 0.664 45.773 45.100 0.016 0.000 0.933 148 G HN 0.626 nan 8.290 nan 0.000 0.731 149 R N 0.251 120.765 120.500 0.024 0.000 1.294 149 R HA 0.182 4.522 4.340 -0.000 0.000 0.056 149 R C 0.102 176.425 176.300 0.039 0.000 0.418 149 R CA 1.220 57.336 56.100 0.027 0.000 2.101 149 R CB -0.796 29.517 30.300 0.022 0.000 0.461 149 R HN 0.886 nan 8.270 nan 0.000 0.780 150 V N -0.406 119.535 119.914 0.045 0.000 2.524 150 V HA 0.086 4.206 4.120 -0.000 0.000 0.297 150 V C -1.180 174.969 176.094 0.093 0.000 1.035 150 V CA -0.873 61.466 62.300 0.064 0.000 0.867 150 V CB 1.227 33.075 31.823 0.042 0.000 1.004 150 V HN 0.532 nan 8.190 nan 0.000 0.426 151 Y N 5.009 125.293 120.300 -0.027 0.000 2.833 151 Y HA -0.047 4.503 4.550 -0.000 0.000 0.391 151 Y C 0.937 176.811 175.900 -0.043 0.000 1.389 151 Y CA 0.314 58.393 58.100 -0.035 0.000 1.817 151 Y CB -0.130 38.304 38.460 -0.043 0.000 1.258 151 Y HN 0.656 nan 8.280 nan 0.000 0.488 152 K N 4.319 124.625 120.400 -0.156 0.000 2.511 152 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 152 K C 1.195 177.672 176.600 -0.204 0.000 1.008 152 K CA 1.046 57.243 56.287 -0.149 0.000 1.050 152 K CB -0.110 32.309 32.500 -0.134 0.000 0.889 152 K HN 0.894 nan 8.250 nan 0.000 0.484 153 G N 2.876 111.606 108.800 -0.116 0.000 2.383 153 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.229 153 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.229 153 G C -0.073 174.762 174.900 -0.110 0.000 1.089 153 G CA 0.394 45.431 45.100 -0.106 0.000 0.640 153 G HN 0.845 nan 8.290 nan 0.000 0.510 154 K N 1.863 122.212 120.400 -0.085 0.000 2.513 154 K HA -0.119 4.201 4.320 -0.000 0.000 0.259 154 K C 0.631 177.029 176.600 -0.337 0.000 1.023 154 K CA 1.262 57.511 56.287 -0.063 0.000 1.111 154 K CB 0.017 32.556 32.500 0.065 0.000 0.759 154 K HN 0.543 nan 8.250 nan 0.000 0.456 155 K N 4.410 124.422 120.400 -0.646 0.000 1.826 155 K HA -0.108 4.212 4.320 -0.000 0.000 0.214 155 K C -0.115 175.648 176.600 -1.395 0.000 1.139 155 K CA 0.387 55.601 56.287 -1.789 0.000 1.311 155 K CB -0.260 31.091 32.500 -1.914 0.000 1.014 155 K HN 0.340 nan 8.250 nan 0.000 0.272 156 M N 2.353 121.641 119.600 -0.519 0.000 2.061 156 M HA 0.188 4.668 4.480 -0.000 0.000 0.346 156 M C 0.391 176.961 176.300 0.451 0.000 1.112 156 M CA -0.660 54.652 55.300 0.019 0.000 1.021 156 M CB 0.975 33.569 32.600 -0.011 0.000 1.530 156 M HN 0.541 nan 8.290 nan 0.000 0.437 157 A N 3.123 126.211 122.820 0.447 0.000 2.557 157 A HA 0.460 4.780 4.320 -0.000 0.000 0.257 157 A C 0.976 178.292 177.584 -0.446 0.000 1.148 157 A CA 1.021 53.115 52.037 0.096 0.000 0.850 157 A CB -0.298 18.707 19.000 0.008 0.000 1.089 157 A HN 1.097 nan 8.150 nan 0.000 0.525 158 G N -1.664 106.632 108.800 -0.840 0.000 2.286 158 G HA2 0.154 4.114 3.960 -0.000 0.000 0.118 158 G HA3 0.154 4.114 3.960 -0.000 0.000 0.118 158 G C -0.410 174.264 174.900 -0.376 0.000 1.267 158 G CA -0.065 44.427 45.100 -1.013 0.000 1.171 158 G HN 1.068 nan 8.290 nan 0.000 0.465 159 H N -0.005 118.968 119.070 -0.162 0.000 2.790 159 H HA 0.593 5.149 4.556 -0.000 0.000 0.358 159 H C -1.014 174.310 175.328 -0.008 0.000 1.103 159 H CA 1.057 57.087 56.048 -0.031 0.000 1.426 159 H CB 1.011 30.755 29.762 -0.031 0.000 1.424 159 H HN 0.481 nan 8.280 nan 0.000 0.599 160 Y N -0.527 119.824 120.300 0.085 0.000 2.609 160 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 160 Y C 0.108 176.013 175.900 0.009 0.000 1.129 160 Y CA 0.379 58.464 58.100 -0.025 0.000 1.040 160 Y CB 1.615 40.014 38.460 -0.101 0.000 1.310 160 Y HN 0.978 nan 8.280 nan 0.000 0.460 161 G N 1.938 110.845 108.800 0.179 0.000 2.814 161 G HA2 0.404 4.364 3.960 -0.000 0.000 0.677 161 G HA3 0.404 4.364 3.960 -0.000 0.000 0.677 161 G C -0.199 174.721 174.900 0.034 0.000 1.429 161 G CA -0.079 45.110 45.100 0.149 0.000 0.868 161 G HN 2.225 nan 8.290 nan 0.000 0.553 162 A N -0.025 122.809 122.820 0.023 0.000 1.726 162 A HA 0.454 4.774 4.320 -0.000 0.000 0.224 162 A C 0.536 178.099 177.584 -0.035 0.000 1.317 162 A CA 2.860 54.895 52.037 -0.004 0.000 0.685 162 A CB -1.501 17.497 19.000 -0.003 0.000 1.175 162 A HN 2.803 nan 8.150 nan 0.000 0.230 163 E N -0.304 119.874 120.200 -0.036 0.000 2.368 163 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 163 E C -0.310 176.266 176.600 -0.041 0.000 1.216 163 E CA -1.084 55.285 56.400 -0.052 0.000 0.891 163 E CB 0.420 30.068 29.700 -0.087 0.000 1.524 163 E HN 0.755 nan 8.360 nan 0.000 0.445 164 R N 1.306 121.780 120.500 -0.044 0.000 2.296 164 R HA 0.398 4.738 4.340 -0.000 0.000 0.323 164 R C -1.071 175.208 176.300 -0.036 0.000 1.067 164 R CA -0.128 55.952 56.100 -0.034 0.000 0.946 164 R CB 0.519 30.800 30.300 -0.031 0.000 0.991 164 R HN 0.335 nan 8.270 nan 0.000 0.448 165 V N 3.312 123.210 119.914 -0.026 0.000 2.864 165 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 165 V C -0.082 176.001 176.094 -0.018 0.000 1.073 165 V CA -0.724 61.563 62.300 -0.023 0.000 0.956 165 V CB 2.452 34.265 31.823 -0.018 0.000 1.023 165 V HN 0.800 nan 8.190 nan 0.000 0.435 166 T N 2.169 116.713 114.554 -0.016 0.000 2.916 166 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 166 T C -1.101 173.589 174.700 -0.016 0.000 1.055 166 T CA -0.540 61.550 62.100 -0.016 0.000 1.009 166 T CB 2.017 70.877 68.868 -0.013 0.000 1.118 166 T HN 0.783 nan 8.240 nan 0.000 0.497 167 V N 2.218 122.120 119.914 -0.020 0.000 3.098 167 V HA 0.717 4.837 4.120 -0.000 0.000 0.294 167 V C -2.094 173.982 176.094 -0.029 0.000 1.351 167 V CA -0.863 61.423 62.300 -0.023 0.000 0.999 167 V CB 2.080 33.887 31.823 -0.026 0.000 1.104 167 V HN 0.916 nan 8.190 nan 0.000 0.438 168 M N 3.955 123.539 119.600 -0.028 0.000 2.530 168 M HA 0.651 5.131 4.480 -0.000 0.000 0.307 168 M C -0.825 175.453 176.300 -0.036 0.000 1.161 168 M CA -0.722 54.559 55.300 -0.032 0.000 0.903 168 M CB 2.181 34.768 32.600 -0.022 0.000 1.711 168 M HN 0.864 nan 8.290 nan 0.000 0.451 169 N N 1.557 120.230 118.700 -0.045 0.000 3.107 169 N HA -0.124 4.616 4.740 -0.000 0.000 0.284 169 N C -2.199 173.280 175.510 -0.052 0.000 1.807 169 N CA 0.409 53.432 53.050 -0.046 0.000 1.776 169 N CB -0.812 37.656 38.487 -0.031 0.000 0.810 169 N HN 0.536 nan 8.380 nan 0.000 0.519 170 L N 1.424 122.607 121.223 -0.067 0.000 2.528 170 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 170 L C -0.059 176.768 176.870 -0.072 0.000 0.961 170 L CA -0.318 54.480 54.840 -0.069 0.000 0.866 170 L CB 1.930 43.938 42.059 -0.085 0.000 1.248 170 L HN 0.370 nan 8.230 nan 0.000 0.404 171 E N 2.559 122.728 120.200 -0.052 0.000 1.858 171 E HA 0.241 4.591 4.350 -0.000 0.000 0.267 171 E C -0.025 176.547 176.600 -0.047 0.000 1.215 171 E CA -0.307 56.066 56.400 -0.045 0.000 0.952 171 E CB 0.625 30.307 29.700 -0.029 0.000 1.058 171 E HN 0.281 nan 8.360 nan 0.000 0.407 172 V N 2.932 122.811 119.914 -0.060 0.000 3.524 172 V HA -0.116 4.004 4.120 -0.000 0.000 0.303 172 V C 1.120 177.197 176.094 -0.027 0.000 1.130 172 V CA 0.438 62.709 62.300 -0.050 0.000 1.225 172 V CB 1.072 32.864 31.823 -0.051 0.000 1.056 172 V HN 0.550 nan 8.190 nan 0.000 0.495 173 V N -1.062 118.841 119.914 -0.019 0.000 3.474 173 V HA 0.248 4.368 4.120 -0.000 0.000 0.195 173 V C -0.118 175.973 176.094 -0.006 0.000 1.431 173 V CA 0.663 62.956 62.300 -0.013 0.000 1.268 173 V CB 0.902 32.713 31.823 -0.020 0.000 1.195 173 V HN 0.994 nan 8.190 nan 0.000 0.542 174 D N -0.127 120.269 120.400 -0.007 0.000 2.732 174 D HA 0.498 5.138 4.640 -0.000 0.000 0.229 174 D C -1.757 174.545 176.300 0.003 0.000 1.152 174 D CA -0.191 53.807 54.000 -0.003 0.000 0.854 174 D CB 3.094 43.886 40.800 -0.013 0.000 1.590 174 D HN 0.080 nan 8.370 nan 0.000 0.468 175 V N 2.698 122.616 119.914 0.007 0.000 2.760 175 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 175 V C -1.508 174.589 176.094 0.004 0.000 1.077 175 V CA -0.623 61.683 62.300 0.009 0.000 0.910 175 V CB 1.638 33.473 31.823 0.020 0.000 1.008 175 V HN 0.455 nan 8.190 nan 0.000 0.424 176 I N 9.762 130.332 120.570 0.001 0.000 2.328 176 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 176 I C -1.439 174.680 176.117 0.002 0.000 1.012 176 I CA -1.992 59.309 61.300 0.001 0.000 1.195 176 I CB 1.833 39.831 38.000 -0.002 0.000 1.350 176 I HN 0.522 nan 8.210 nan 0.000 0.464 177 P HA -0.199 nan 4.420 nan 0.000 0.208 177 P C 1.208 178.513 177.300 0.007 0.000 1.195 177 P CA 1.220 64.323 63.100 0.004 0.000 0.927 177 P CB 0.518 32.220 31.700 0.004 0.000 0.778 178 E N 0.627 120.832 120.200 0.007 0.000 3.079 178 E HA -0.273 4.077 4.350 -0.000 0.000 0.208 178 E C 0.171 176.780 176.600 0.015 0.000 0.922 178 E CA 2.585 58.991 56.400 0.010 0.000 1.679 178 E CB -1.448 28.257 29.700 0.009 0.000 1.651 178 E HN 0.384 nan 8.360 nan 0.000 0.398 179 E N -0.209 120.001 120.200 0.017 0.000 4.230 179 E HA 0.291 4.641 4.350 -0.000 0.000 0.216 179 E C -1.260 175.354 176.600 0.023 0.000 1.132 179 E CA -0.019 56.397 56.400 0.027 0.000 1.404 179 E CB 0.365 30.087 29.700 0.036 0.000 1.183 179 E HN 0.326 nan 8.360 nan 0.000 0.431 180 N N 1.826 120.533 118.700 0.012 0.000 2.522 180 N HA -0.124 4.616 4.740 -0.000 0.000 0.281 180 N C -1.458 174.045 175.510 -0.012 0.000 1.267 180 N CA 0.632 53.681 53.050 -0.001 0.000 0.675 180 N CB -0.212 38.274 38.487 -0.001 0.000 0.890 180 N HN 0.239 nan 8.380 nan 0.000 0.542 181 L N 2.265 123.484 121.223 -0.007 0.000 2.349 181 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 181 L C 0.301 177.168 176.870 -0.006 0.000 0.996 181 L CA -0.503 54.330 54.840 -0.011 0.000 0.825 181 L CB 1.398 43.452 42.059 -0.008 0.000 1.243 181 L HN 0.230 nan 8.230 nan 0.000 0.412 182 L N 4.001 125.218 121.223 -0.009 0.000 2.194 182 L HA 0.887 5.227 4.340 -0.000 0.000 0.248 182 L C -0.982 175.882 176.870 -0.011 0.000 1.071 182 L CA -0.698 54.143 54.840 0.001 0.000 0.901 182 L CB 2.350 44.424 42.059 0.024 0.000 1.497 182 L HN 0.521 nan 8.230 nan 0.000 0.442 183 L N -1.214 120.002 121.223 -0.011 0.000 3.089 183 L HA 0.672 5.012 4.340 -0.000 0.000 0.235 183 L C -0.962 175.889 176.870 -0.031 0.000 0.991 183 L CA -0.523 54.302 54.840 -0.025 0.000 1.052 183 L CB 0.260 42.301 42.059 -0.029 0.000 1.489 183 L HN 0.664 nan 8.230 nan 0.000 0.414 184 V N -2.788 117.102 119.914 -0.040 0.000 5.000 184 V HA 0.683 4.803 4.120 -0.000 0.000 0.311 184 V C -0.861 175.208 176.094 -0.042 0.000 1.608 184 V CA -0.718 61.555 62.300 -0.045 0.000 0.814 184 V CB 1.074 32.859 31.823 -0.063 0.000 1.241 184 V HN 0.841 nan 8.190 nan 0.000 0.451 185 K N 2.546 122.919 120.400 -0.044 0.000 2.292 185 K HA 0.534 4.854 4.320 -0.000 0.000 0.290 185 K C 0.361 176.940 176.600 -0.035 0.000 1.083 185 K CA 0.715 56.980 56.287 -0.037 0.000 0.918 185 K CB 0.300 32.778 32.500 -0.036 0.000 1.089 185 K HN 1.010 nan 8.250 nan 0.000 0.473 186 G N 1.164 109.945 108.800 -0.031 0.000 2.683 186 G HA2 0.426 4.386 3.960 -0.000 0.000 0.260 186 G HA3 0.426 4.386 3.960 -0.000 0.000 0.260 186 G C -0.659 174.228 174.900 -0.023 0.000 1.238 186 G CA 0.121 45.205 45.100 -0.028 0.000 0.934 186 G HN 0.694 nan 8.290 nan 0.000 0.534 187 A N -1.943 120.866 122.820 -0.019 0.000 2.020 187 A HA 0.484 4.804 4.320 -0.000 0.000 0.566 187 A C -0.457 177.120 177.584 -0.012 0.000 0.159 187 A CA 0.198 52.226 52.037 -0.014 0.000 0.414 187 A CB -0.971 18.021 19.000 -0.012 0.000 3.230 187 A HN 2.295 nan 8.150 nan 0.000 0.507 188 V N 2.993 122.901 119.914 -0.010 0.000 2.934 188 V HA 0.572 4.692 4.120 -0.000 0.000 0.272 188 V C -2.058 174.033 176.094 -0.005 0.000 1.910 188 V CA -0.230 62.066 62.300 -0.006 0.000 0.906 188 V CB 1.242 33.059 31.823 -0.010 0.000 1.365 188 V HN 1.431 nan 8.190 nan 0.000 0.418 189 P HA 0.582 nan 4.420 nan 0.000 0.329 189 P C 0.174 177.473 177.300 -0.003 0.000 1.319 189 P CA 0.687 63.788 63.100 0.001 0.000 0.742 189 P CB 0.234 31.940 31.700 0.010 0.000 1.564 190 G N 0.791 109.591 108.800 -0.000 0.000 3.115 190 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.291 190 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.291 190 G C -2.661 172.236 174.900 -0.005 0.000 1.012 190 G CA -0.526 44.572 45.100 -0.003 0.000 0.929 190 G HN 0.593 nan 8.290 nan 0.000 0.413 191 P HA 0.172 nan 4.420 nan 0.000 0.278 191 P C 0.618 177.915 177.300 -0.004 0.000 1.238 191 P CA -0.539 62.560 63.100 -0.003 0.000 0.794 191 P CB 0.699 32.399 31.700 0.000 0.000 0.955 192 N N 1.143 119.840 118.700 -0.005 0.000 1.830 192 N HA -0.193 4.547 4.740 -0.000 0.000 0.322 192 N C 1.231 176.740 175.510 -0.002 0.000 1.272 192 N CA 1.271 54.318 53.050 -0.006 0.000 0.789 192 N CB -0.363 38.121 38.487 -0.004 0.000 1.014 192 N HN 0.797 nan 8.380 nan 0.000 0.502 193 G N 1.605 110.402 108.800 -0.004 0.000 2.199 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 193 G C 0.541 175.443 174.900 0.004 0.000 0.982 193 G CA 0.331 45.433 45.100 0.003 0.000 0.632 193 G HN 0.943 nan 8.290 nan 0.000 0.529 194 G N -0.735 108.064 108.800 -0.002 0.000 2.489 194 G HA2 0.613 4.573 3.960 -0.000 0.000 0.271 194 G HA3 0.613 4.573 3.960 -0.000 0.000 0.271 194 G C -0.243 174.653 174.900 -0.007 0.000 1.427 194 G CA 0.090 45.189 45.100 -0.001 0.000 1.057 194 G HN 1.079 nan 8.290 nan 0.000 0.532 195 L N -0.059 121.161 121.223 -0.006 0.000 2.329 195 L HA 0.730 5.070 4.340 -0.000 0.000 0.279 195 L C -0.001 176.861 176.870 -0.014 0.000 1.014 195 L CA -0.772 54.062 54.840 -0.010 0.000 0.814 195 L CB 1.703 43.761 42.059 -0.000 0.000 1.257 195 L HN 0.692 nan 8.230 nan 0.000 0.424 196 V N 2.901 122.803 119.914 -0.021 0.000 3.206 196 V HA 0.770 4.890 4.120 -0.000 0.000 0.305 196 V C -1.042 175.040 176.094 -0.021 0.000 1.257 196 V CA -0.790 61.497 62.300 -0.022 0.000 1.057 196 V CB 2.086 33.892 31.823 -0.028 0.000 1.075 196 V HN 0.870 nan 8.190 nan 0.000 0.443 197 I N -0.424 120.135 120.570 -0.018 0.000 2.667 197 I HA 0.672 4.842 4.170 -0.000 0.000 0.288 197 I C -0.133 175.976 176.117 -0.013 0.000 1.267 197 I CA -0.888 60.405 61.300 -0.011 0.000 1.055 197 I CB 1.282 39.280 38.000 -0.002 0.000 1.294 197 I HN 0.540 nan 8.210 nan 0.000 0.429 198 V N 5.169 125.079 119.914 -0.005 0.000 3.960 198 V HA 0.455 4.575 4.120 -0.000 0.000 0.274 198 V C 0.879 176.954 176.094 -0.031 0.000 0.973 198 V CA 0.073 62.358 62.300 -0.023 0.000 0.981 198 V CB 0.329 32.164 31.823 0.021 0.000 1.222 198 V HN 0.981 nan 8.190 nan 0.000 0.437 199 R N -1.463 118.998 120.500 -0.064 0.000 3.616 199 R HA 0.341 4.681 4.340 -0.000 0.000 0.259 199 R C -1.838 174.396 176.300 -0.111 0.000 0.945 199 R CA -0.753 55.316 56.100 -0.052 0.000 0.783 199 R CB 0.995 31.265 30.300 -0.050 0.000 1.716 199 R HN 0.770 nan 8.270 nan 0.000 0.411 200 E N 1.179 121.328 120.200 -0.086 0.000 2.466 200 E HA 0.158 4.508 4.350 -0.000 0.000 0.308 200 E C -1.439 175.119 176.600 -0.070 0.000 0.933 200 E CA -0.403 55.932 56.400 -0.108 0.000 0.800 200 E CB 1.988 31.677 29.700 -0.019 0.000 1.434 200 E HN 0.499 nan 8.360 nan 0.000 0.389 201 T N 2.114 116.612 114.554 -0.093 0.000 2.535 201 T HA -0.190 4.160 4.350 -0.000 0.000 0.229 201 T C 0.651 175.332 174.700 -0.032 0.000 0.988 201 T CA 1.038 63.102 62.100 -0.060 0.000 1.211 201 T CB 0.088 68.919 68.868 -0.062 0.000 1.021 201 T HN 0.317 nan 8.240 nan 0.000 0.420 202 K N 1.477 121.862 120.400 -0.024 0.000 2.676 202 K HA 0.169 4.489 4.320 -0.000 0.000 0.205 202 K C 0.619 177.213 176.600 -0.010 0.000 1.084 202 K CA -0.231 56.049 56.287 -0.012 0.000 1.057 202 K CB 0.472 32.966 32.500 -0.009 0.000 0.791 202 K HN 0.683 nan 8.250 nan 0.000 0.484 203 K N 0.000 120.392 120.400 -0.013 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 203 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543