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 2qjc_1_A DATA FIRST_RESID 8 DATA SEQUENCE YANVVTLPNV TGRVIIVGDI HGCRAQLEDL LRAVSFKQGS DTLVAVGDLV DATA SEQUENCE NKGPDSFGVV RLLKRLGAYS VLGNHDAKLL KLVKKLXXXX XXXXXXXXXS DATA SEQUENCE LAPLAQSIPT DVETYLSQLP HIIRIPAHNV XVAHAGLHPQ RPVDRQYEDE DATA SEQUENCE VTTXRNLIEK XXXXXXXVTL TATEETNDGG KPWASXWRGP ETVVFGHDAR DATA SEQUENCE RGLQEQYKPL AIGLDSRCVY GGRLSAAVFP GGCIISVPGW NG 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.883 175.900 -0.028 0.000 1.272 8 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 8 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 9 A N 0.835 123.708 122.820 0.090 0.000 2.498 9 A HA 0.305 4.620 4.320 -0.008 0.000 0.239 9 A C -0.381 177.290 177.584 0.145 0.000 1.068 9 A CA -0.263 51.737 52.037 -0.060 0.000 0.766 9 A CB -0.430 18.475 19.000 -0.159 0.000 1.003 9 A HN 0.663 nan 8.150 nan 0.000 0.497 10 N N 0.509 119.436 118.700 0.379 0.000 2.458 10 N HA 0.401 5.136 4.740 -0.008 0.000 0.270 10 N C -0.980 174.604 175.510 0.123 0.000 1.102 10 N CA -0.401 52.776 53.050 0.212 0.000 0.967 10 N CB 1.220 39.808 38.487 0.169 0.000 1.078 10 N HN 0.375 nan 8.380 nan 0.000 0.471 11 V N 2.878 122.825 119.914 0.055 0.000 2.459 11 V HA 0.364 4.479 4.120 -0.008 0.000 0.295 11 V C 0.024 176.118 176.094 0.001 0.000 1.029 11 V CA -0.734 61.577 62.300 0.019 0.000 0.874 11 V CB 1.766 33.587 31.823 -0.004 0.000 0.985 11 V HN 0.307 nan 8.190 nan 0.000 0.438 12 V N 3.661 123.567 119.914 -0.014 0.000 2.495 12 V HA 0.537 4.652 4.120 -0.008 0.000 0.298 12 V C 0.102 176.162 176.094 -0.056 0.000 1.031 12 V CA -0.219 62.064 62.300 -0.028 0.000 0.871 12 V CB 2.339 34.148 31.823 -0.024 0.000 0.988 12 V HN 0.973 nan 8.190 nan 0.000 0.432 13 T N 6.482 121.004 114.554 -0.054 0.000 2.807 13 T HA 0.611 4.956 4.350 -0.008 0.000 0.279 13 T C -0.289 174.363 174.700 -0.080 0.000 0.993 13 T CA -0.291 61.770 62.100 -0.064 0.000 0.970 13 T CB 1.021 69.864 68.868 -0.042 0.000 0.950 13 T HN 0.402 nan 8.240 nan 0.000 0.441 14 L N 5.476 126.637 121.223 -0.105 0.000 2.581 14 L HA 0.288 4.623 4.340 -0.008 0.000 0.241 14 L C -1.324 175.505 176.870 -0.069 0.000 1.265 14 L CA -1.790 52.986 54.840 -0.107 0.000 0.954 14 L CB 1.192 43.132 42.059 -0.198 0.000 1.269 14 L HN 0.432 nan 8.230 nan 0.000 0.475 15 P HA -0.108 nan 4.420 nan 0.000 0.220 15 P C 0.598 177.876 177.300 -0.037 0.000 1.148 15 P CA 1.167 64.242 63.100 -0.042 0.000 0.803 15 P CB 0.364 32.046 31.700 -0.031 0.000 0.782 16 N N -0.555 118.131 118.700 -0.024 0.000 2.463 16 N HA 0.000 4.735 4.740 -0.008 0.000 0.181 16 N C 0.201 175.708 175.510 -0.004 0.000 1.078 16 N CA 0.264 53.307 53.050 -0.011 0.000 0.902 16 N CB -0.422 38.068 38.487 0.006 0.000 0.970 16 N HN 0.001 nan 8.380 nan 0.000 0.451 17 V N 1.777 121.686 119.914 -0.009 0.000 2.326 17 V HA 0.059 4.174 4.120 -0.008 0.000 0.249 17 V C 1.202 177.296 176.094 0.001 0.000 1.114 17 V CA 0.417 62.730 62.300 0.022 0.000 1.028 17 V CB -0.047 31.793 31.823 0.028 0.000 1.170 17 V HN 0.357 nan 8.190 nan 0.000 0.494 18 T N 0.398 114.952 114.554 0.001 0.000 3.010 18 T HA 0.259 4.604 4.350 -0.008 0.000 0.257 18 T C 1.009 175.749 174.700 0.067 0.000 1.020 18 T CA 0.397 62.462 62.100 -0.059 0.000 0.938 18 T CB 0.525 69.357 68.868 -0.059 0.000 1.049 18 T HN 0.584 nan 8.240 nan 0.000 0.522 19 G N 1.064 109.943 108.800 0.131 0.000 2.516 19 G HA2 0.424 4.379 3.960 -0.008 0.000 0.276 19 G HA3 0.424 4.379 3.960 -0.008 0.000 0.276 19 G C -0.450 174.606 174.900 0.261 0.000 1.390 19 G CA -1.111 44.081 45.100 0.154 0.000 1.050 19 G HN 0.507 nan 8.290 nan 0.000 0.519 20 R N -1.051 119.543 120.500 0.156 0.000 2.489 20 R HA 0.329 4.664 4.340 -0.008 0.000 0.287 20 R C -1.033 175.338 176.300 0.118 0.000 1.053 20 R CA -0.109 56.059 56.100 0.113 0.000 1.036 20 R CB 0.346 30.684 30.300 0.064 0.000 0.966 20 R HN 0.132 nan 8.270 nan 0.000 0.432 21 V N 6.880 126.835 119.914 0.069 0.000 2.540 21 V HA 0.410 4.525 4.120 -0.008 0.000 0.302 21 V C -0.068 176.120 176.094 0.158 0.000 1.035 21 V CA -0.696 61.679 62.300 0.126 0.000 0.873 21 V CB 1.912 33.799 31.823 0.106 0.000 0.992 21 V HN 0.677 nan 8.190 nan 0.000 0.428 22 I N 5.763 126.442 120.570 0.181 0.000 2.382 22 I HA 0.504 4.669 4.170 -0.008 0.000 0.286 22 I C -0.699 175.505 176.117 0.144 0.000 1.002 22 I CA -0.294 61.100 61.300 0.156 0.000 1.135 22 I CB 1.615 39.716 38.000 0.169 0.000 1.288 22 I HN 0.424 nan 8.210 nan 0.000 0.448 23 I N 7.149 127.807 120.570 0.147 0.000 2.362 23 I HA 0.392 4.557 4.170 -0.008 0.000 0.289 23 I C -0.370 175.797 176.117 0.082 0.000 0.994 23 I CA -0.789 60.588 61.300 0.130 0.000 1.158 23 I CB 2.001 40.108 38.000 0.179 0.000 1.315 23 I HN 0.261 nan 8.210 nan 0.000 0.451 24 V N 6.152 126.101 119.914 0.058 0.000 2.630 24 V HA 0.764 4.879 4.120 -0.008 0.000 0.305 24 V C 0.602 176.717 176.094 0.034 0.000 1.046 24 V CA -0.137 62.181 62.300 0.030 0.000 0.934 24 V CB 1.749 33.572 31.823 0.001 0.000 1.003 24 V HN 0.830 nan 8.190 nan 0.000 0.451 25 G N 3.495 112.308 108.800 0.022 0.000 2.570 25 G HA2 0.214 4.169 3.960 -0.008 0.000 0.276 25 G HA3 0.214 4.169 3.960 -0.008 0.000 0.276 25 G C -0.591 174.332 174.900 0.039 0.000 1.346 25 G CA -0.551 44.566 45.100 0.029 0.000 1.034 25 G HN 0.829 nan 8.290 nan 0.000 0.512 26 D N -0.474 119.963 120.400 0.062 0.000 2.502 26 D HA 0.022 4.657 4.640 -0.008 0.000 0.249 26 D C 1.229 177.527 176.300 -0.003 0.000 1.188 26 D CA 0.361 54.380 54.000 0.031 0.000 0.890 26 D CB 0.960 41.832 40.800 0.119 0.000 1.140 26 D HN 0.242 nan 8.370 nan 0.000 0.505 27 I N 1.618 122.142 120.570 -0.077 0.000 2.494 27 I HA -0.105 4.060 4.170 -0.008 0.000 0.250 27 I C 0.468 176.561 176.117 -0.040 0.000 1.112 27 I CA 0.074 61.337 61.300 -0.061 0.000 1.438 27 I CB -0.071 37.883 38.000 -0.077 0.000 1.111 27 I HN 0.492 nan 8.210 nan 0.000 0.431 28 H N 1.315 120.328 119.070 -0.096 0.000 2.592 28 H HA -0.162 4.389 4.556 -0.008 0.000 0.323 28 H C 1.412 176.613 175.328 -0.211 0.000 1.117 28 H CA 0.693 56.645 56.048 -0.160 0.000 1.120 28 H CB -1.546 28.094 29.762 -0.204 0.000 1.561 28 H HN 0.675 nan 8.280 nan 0.000 0.409 29 G N -0.353 108.379 108.800 -0.113 0.000 2.180 29 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.263 29 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.263 29 G C 0.770 175.493 174.900 -0.295 0.000 0.989 29 G CA 0.492 45.468 45.100 -0.206 0.000 0.692 29 G HN 0.687 nan 8.290 nan 0.000 0.526 30 C N 1.358 120.508 119.300 -0.250 0.000 2.484 30 C HA 0.382 4.838 4.460 -0.008 0.000 0.494 30 C C 2.101 176.968 174.990 -0.206 0.000 1.052 30 C CA -0.173 58.665 59.018 -0.301 0.000 1.307 30 C CB -0.954 26.674 27.740 -0.186 0.000 1.464 30 C HN 0.601 nan 8.230 nan 0.000 0.564 31 R N 1.911 122.284 120.500 -0.213 0.000 2.083 31 R HA -0.168 4.167 4.340 -0.008 0.000 0.237 31 R C 2.210 178.438 176.300 -0.121 0.000 1.137 31 R CA 1.994 58.004 56.100 -0.151 0.000 0.951 31 R CB -0.209 30.006 30.300 -0.142 0.000 0.851 31 R HN 0.673 nan 8.270 nan 0.000 0.434 32 A N 0.766 123.509 122.820 -0.128 0.000 1.892 32 A HA -0.247 4.068 4.320 -0.008 0.000 0.218 32 A C 2.064 179.616 177.584 -0.053 0.000 1.188 32 A CA 1.699 53.689 52.037 -0.078 0.000 0.631 32 A CB -0.504 18.457 19.000 -0.065 0.000 0.822 32 A HN 0.379 nan 8.150 nan 0.000 0.447 33 Q N -0.983 118.783 119.800 -0.058 0.000 2.124 33 Q HA -0.100 4.235 4.340 -0.008 0.000 0.202 33 Q C 1.997 177.975 176.000 -0.037 0.000 0.977 33 Q CA 1.372 57.161 55.803 -0.025 0.000 0.850 33 Q CB -0.551 28.183 28.738 -0.007 0.000 0.901 33 Q HN 0.611 nan 8.270 nan 0.000 0.429 34 L N 0.843 122.028 121.223 -0.063 0.000 2.056 34 L HA -0.149 4.186 4.340 -0.008 0.000 0.207 34 L C 1.620 178.445 176.870 -0.075 0.000 1.078 34 L CA 1.840 56.635 54.840 -0.075 0.000 0.749 34 L CB -0.455 41.545 42.059 -0.098 0.000 0.901 34 L HN 0.203 nan 8.230 nan 0.000 0.433 35 E N -0.397 119.763 120.200 -0.067 0.000 2.085 35 E HA -0.227 4.118 4.350 -0.008 0.000 0.194 35 E C 1.757 178.340 176.600 -0.028 0.000 0.994 35 E CA 1.427 57.796 56.400 -0.051 0.000 0.801 35 E CB -0.247 29.429 29.700 -0.041 0.000 0.743 35 E HN 0.591 nan 8.360 nan 0.000 0.453 36 D N 0.793 121.180 120.400 -0.020 0.000 2.144 36 D HA -0.149 4.486 4.640 -0.008 0.000 0.199 36 D C 2.039 178.337 176.300 -0.003 0.000 0.984 36 D CA 0.658 54.655 54.000 -0.005 0.000 0.834 36 D CB -0.237 40.564 40.800 0.002 0.000 0.955 36 D HN 0.086 nan 8.370 nan 0.000 0.465 37 L N 0.874 122.089 121.223 -0.015 0.000 2.093 37 L HA -0.080 4.255 4.340 -0.008 0.000 0.208 37 L C 2.196 179.061 176.870 -0.008 0.000 1.085 37 L CA 1.240 56.073 54.840 -0.013 0.000 0.755 37 L CB -0.551 41.493 42.059 -0.025 0.000 0.904 37 L HN -0.024 nan 8.230 nan 0.000 0.435 38 L N -0.973 120.232 121.223 -0.030 0.000 2.083 38 L HA -0.194 4.141 4.340 -0.008 0.000 0.209 38 L C 2.742 179.656 176.870 0.072 0.000 1.083 38 L CA 1.240 56.075 54.840 -0.008 0.000 0.752 38 L CB -0.513 41.493 42.059 -0.089 0.000 0.899 38 L HN 0.238 nan 8.230 nan 0.000 0.433 39 R N -0.127 120.400 120.500 0.044 0.000 2.115 39 R HA -0.065 4.270 4.340 -0.008 0.000 0.230 39 R C 2.329 178.655 176.300 0.043 0.000 1.111 39 R CA 1.119 57.249 56.100 0.050 0.000 0.976 39 R CB -0.342 29.977 30.300 0.031 0.000 0.870 39 R HN 0.316 nan 8.270 nan 0.000 0.445 40 A N 0.778 123.617 122.820 0.031 0.000 2.121 40 A HA -0.076 4.239 4.320 -0.008 0.000 0.218 40 A C 1.953 179.555 177.584 0.030 0.000 1.154 40 A CA 1.405 53.456 52.037 0.024 0.000 0.679 40 A CB -0.090 18.918 19.000 0.014 0.000 0.795 40 A HN 0.271 nan 8.150 nan 0.000 0.458 41 V N -5.686 114.259 119.914 0.051 0.000 3.477 41 V HA 0.303 4.418 4.120 -0.008 0.000 0.297 41 V C 0.503 176.645 176.094 0.080 0.000 1.433 41 V CA 0.520 62.857 62.300 0.061 0.000 1.052 41 V CB -0.740 31.130 31.823 0.078 0.000 0.895 41 V HN 0.518 nan 8.190 nan 0.000 0.438 42 S N 0.623 116.375 115.700 0.087 0.000 3.797 42 S HA -0.210 4.255 4.470 -0.008 0.000 0.374 42 S C -0.170 174.493 174.600 0.104 0.000 0.970 42 S CA 0.654 58.900 58.200 0.078 0.000 1.177 42 S CB -2.192 61.030 63.200 0.037 0.000 0.891 42 S HN 1.024 nan 8.310 nan 0.000 0.491 43 F N 2.641 122.596 119.950 0.008 0.000 2.602 43 F HA 0.290 4.812 4.527 -0.008 0.000 0.385 43 F C 0.629 176.438 175.800 0.014 0.000 1.063 43 F CA 0.098 58.106 58.000 0.014 0.000 1.233 43 F CB 0.477 39.486 39.000 0.014 0.000 1.067 43 F HN -0.017 nan 8.300 nan 0.000 0.564 44 K N 7.076 127.072 120.400 -0.673 0.000 2.478 44 K HA 0.143 4.458 4.320 -0.008 0.000 0.236 44 K C -0.374 175.800 176.600 -0.710 0.000 1.021 44 K CA -0.552 55.439 56.287 -0.495 0.000 1.010 44 K CB 1.045 33.393 32.500 -0.252 0.000 1.331 44 K HN 0.775 nan 8.250 nan 0.000 0.470 45 Q N -0.029 119.394 119.800 -0.629 0.000 2.326 45 Q HA 0.029 4.364 4.340 -0.008 0.000 0.314 45 Q C 0.933 176.816 176.000 -0.195 0.000 1.091 45 Q CA 2.000 57.594 55.803 -0.348 0.000 0.974 45 Q CB 0.234 28.963 28.738 -0.016 0.000 1.220 45 Q HN 0.871 nan 8.270 nan 0.000 0.398 46 G N 1.586 110.324 108.800 -0.104 0.000 2.304 46 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.252 46 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.252 46 G C 0.838 175.701 174.900 -0.061 0.000 1.014 46 G CA 0.613 45.682 45.100 -0.051 0.000 0.619 46 G HN 0.613 nan 8.290 nan 0.000 0.525 47 S N 0.342 115.966 115.700 -0.128 0.000 2.559 47 S HA 0.240 4.705 4.470 -0.008 0.000 0.212 47 S C 0.698 175.250 174.600 -0.079 0.000 0.994 47 S CA 0.495 58.638 58.200 -0.095 0.000 0.903 47 S CB 0.134 63.264 63.200 -0.116 0.000 0.861 47 S HN 0.553 nan 8.310 nan 0.000 0.601 48 D N 2.108 122.399 120.400 -0.182 0.000 2.358 48 D HA 0.350 4.985 4.640 -0.008 0.000 0.244 48 D C -0.465 175.890 176.300 0.093 0.000 1.163 48 D CA 0.597 54.562 54.000 -0.060 0.000 0.945 48 D CB 0.715 41.450 40.800 -0.107 0.000 1.152 48 D HN 0.114 nan 8.370 nan 0.000 0.451 49 T N 1.028 115.714 114.554 0.220 0.000 2.829 49 T HA 0.422 4.767 4.350 -0.008 0.000 0.280 49 T C -0.441 174.464 174.700 0.341 0.000 0.999 49 T CA -0.628 61.646 62.100 0.290 0.000 0.983 49 T CB 1.328 70.336 68.868 0.233 0.000 0.968 49 T HN 0.091 nan 8.240 nan 0.000 0.446 50 L N 4.288 125.720 121.223 0.349 0.000 2.329 50 L HA 0.804 5.139 4.340 -0.008 0.000 0.279 50 L C -1.242 175.756 176.870 0.214 0.000 1.014 50 L CA -0.541 54.430 54.840 0.219 0.000 0.814 50 L CB 1.444 43.522 42.059 0.032 0.000 1.257 50 L HN 0.474 nan 8.230 nan 0.000 0.424 51 V N 4.737 124.749 119.914 0.163 0.000 2.569 51 V HA 0.808 4.923 4.120 -0.008 0.000 0.301 51 V C 0.028 176.193 176.094 0.118 0.000 1.044 51 V CA -0.531 61.870 62.300 0.167 0.000 0.874 51 V CB 1.284 33.185 31.823 0.132 0.000 1.002 51 V HN 0.993 nan 8.190 nan 0.000 0.424 52 A N 3.339 126.229 122.820 0.118 0.000 2.293 52 A HA 0.703 5.018 4.320 -0.008 0.000 0.302 52 A C 0.863 178.511 177.584 0.106 0.000 1.119 52 A CA 0.059 52.150 52.037 0.091 0.000 0.823 52 A CB 1.564 20.610 19.000 0.078 0.000 1.097 52 A HN 1.662 nan 8.150 nan 0.000 0.491 53 V N -0.517 119.465 119.914 0.114 0.000 3.649 53 V HA 0.538 4.653 4.120 -0.008 0.000 0.275 53 V C 0.884 177.131 176.094 0.255 0.000 1.281 53 V CA 0.628 63.029 62.300 0.168 0.000 1.143 53 V CB -1.506 30.413 31.823 0.159 0.000 0.892 53 V HN 2.459 nan 8.190 nan 0.000 0.441 54 G N -0.057 108.830 108.800 0.146 0.000 2.655 54 G HA2 0.083 4.038 3.960 -0.008 0.000 0.680 54 G HA3 0.083 4.038 3.960 -0.008 0.000 0.680 54 G C -0.430 174.460 174.900 -0.016 0.000 1.302 54 G CA -0.245 44.887 45.100 0.053 0.000 0.872 54 G HN 0.858 nan 8.290 nan 0.000 0.540 55 D N -1.235 119.068 120.400 -0.163 0.000 2.778 55 D HA -0.136 4.499 4.640 -0.008 0.000 0.246 55 D C 1.631 177.733 176.300 -0.330 0.000 1.107 55 D CA 1.224 55.060 54.000 -0.272 0.000 0.732 55 D CB -1.178 39.448 40.800 -0.290 0.000 1.055 55 D HN 0.771 nan 8.370 nan 0.000 0.429 56 L N -1.355 119.781 121.223 -0.145 0.000 2.313 56 L HA 0.055 4.390 4.340 -0.008 0.000 0.214 56 L C 1.579 178.395 176.870 -0.090 0.000 1.119 56 L CA 0.562 55.344 54.840 -0.097 0.000 0.809 56 L CB -0.334 41.717 42.059 -0.013 0.000 0.933 56 L HN 0.266 nan 8.230 nan 0.000 0.449 57 V N -3.520 116.360 119.914 -0.056 0.000 3.229 57 V HA 0.592 4.707 4.120 -0.008 0.000 0.310 57 V C -0.195 175.947 176.094 0.079 0.000 1.206 57 V CA -1.081 61.214 62.300 -0.010 0.000 1.051 57 V CB 1.411 33.249 31.823 0.026 0.000 1.183 57 V HN 0.381 nan 8.190 nan 0.000 0.466 58 N N 0.123 118.832 118.700 0.014 0.000 4.433 58 N HA -0.142 4.593 4.740 -0.008 0.000 0.336 58 N C 0.311 175.769 175.510 -0.087 0.000 1.936 58 N CA 0.911 53.959 53.050 -0.004 0.000 2.986 58 N CB -0.091 38.439 38.487 0.071 0.000 0.351 58 N HN 1.172 nan 8.380 nan 0.000 0.817 59 K N -2.621 117.698 120.400 -0.136 0.000 5.503 59 K HA -0.142 4.173 4.320 -0.008 0.000 0.447 59 K C 0.930 177.472 176.600 -0.097 0.000 0.396 59 K CA 2.243 58.433 56.287 -0.161 0.000 1.904 59 K CB -2.152 30.102 32.500 -0.409 0.000 0.786 59 K HN 0.934 nan 8.250 nan 0.000 0.639 60 G N 1.898 110.577 108.800 -0.203 0.000 2.634 60 G HA2 0.353 4.308 3.960 -0.008 0.000 0.255 60 G HA3 0.353 4.308 3.960 -0.008 0.000 0.255 60 G C -1.011 173.587 174.900 -0.504 0.000 1.205 60 G CA -0.166 44.659 45.100 -0.457 0.000 0.884 60 G HN 0.123 nan 8.290 nan 0.000 0.549 61 P HA -0.015 nan 4.420 nan 0.000 0.220 61 P C 0.063 177.159 177.300 -0.340 0.000 1.152 61 P CA 1.142 63.960 63.100 -0.470 0.000 0.812 61 P CB 0.556 31.938 31.700 -0.531 0.000 0.792 62 D N -0.884 119.303 120.400 -0.355 0.000 2.443 62 D HA 0.208 4.843 4.640 -0.008 0.000 0.281 62 D C 0.840 176.987 176.300 -0.255 0.000 1.210 62 D CA -0.355 53.481 54.000 -0.273 0.000 0.875 62 D CB 0.319 41.000 40.800 -0.198 0.000 1.125 62 D HN -0.262 nan 8.370 nan 0.000 0.503 63 S N 1.080 116.578 115.700 -0.337 0.000 2.356 63 S HA -0.119 4.346 4.470 -0.008 0.000 0.223 63 S C 1.509 176.058 174.600 -0.085 0.000 1.032 63 S CA 0.784 58.831 58.200 -0.255 0.000 1.005 63 S CB -0.190 62.807 63.200 -0.337 0.000 0.867 63 S HN 0.460 nan 8.310 nan 0.000 0.449 64 F N 1.856 121.759 119.950 -0.079 0.000 2.134 64 F HA 0.053 4.576 4.527 -0.007 0.000 0.299 64 F C 2.656 178.396 175.800 -0.100 0.000 1.097 64 F CA 0.440 58.394 58.000 -0.078 0.000 1.264 64 F CB -1.609 37.355 39.000 -0.060 0.000 1.001 64 F HN 0.280 nan 8.300 nan 0.000 0.479 65 G N -0.219 108.624 108.800 0.070 0.000 2.408 65 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.217 65 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.217 65 G C 1.931 176.791 174.900 -0.067 0.000 1.150 65 G CA 0.963 46.055 45.100 -0.013 0.000 0.776 65 G HN 0.257 nan 8.290 nan 0.000 0.542 66 V N 0.519 120.383 119.914 -0.083 0.000 2.287 66 V HA -0.180 3.935 4.120 -0.008 0.000 0.248 66 V C 3.032 179.038 176.094 -0.147 0.000 1.053 66 V CA 1.641 63.873 62.300 -0.113 0.000 1.027 66 V CB -0.299 31.457 31.823 -0.112 0.000 0.646 66 V HN 0.254 nan 8.190 nan 0.000 0.447 67 V N -0.497 119.336 119.914 -0.135 0.000 2.427 67 V HA -0.204 3.911 4.120 -0.008 0.000 0.248 67 V C 2.491 178.352 176.094 -0.387 0.000 1.051 67 V CA 1.873 64.013 62.300 -0.268 0.000 1.048 67 V CB -0.743 31.004 31.823 -0.126 0.000 0.666 67 V HN 0.450 nan 8.190 nan 0.000 0.456 68 R N -0.647 119.726 120.500 -0.212 0.000 2.115 68 R HA -0.067 4.268 4.340 -0.008 0.000 0.226 68 R C 2.176 178.366 176.300 -0.183 0.000 1.100 68 R CA 1.054 57.041 56.100 -0.188 0.000 0.980 68 R CB -0.366 29.874 30.300 -0.100 0.000 0.875 68 R HN 0.391 nan 8.270 nan 0.000 0.445 69 L N 0.981 122.105 121.223 -0.166 0.000 2.027 69 L HA -0.114 4.221 4.340 -0.008 0.000 0.206 69 L C 1.790 178.558 176.870 -0.171 0.000 1.074 69 L CA 1.701 56.458 54.840 -0.140 0.000 0.745 69 L CB -0.423 41.561 42.059 -0.126 0.000 0.898 69 L HN 0.119 nan 8.230 nan 0.000 0.433 70 L N -0.336 120.744 121.223 -0.238 0.000 2.083 70 L HA -0.241 4.094 4.340 -0.008 0.000 0.209 70 L C 2.667 179.393 176.870 -0.241 0.000 1.083 70 L CA 1.761 56.459 54.840 -0.236 0.000 0.752 70 L CB -0.707 41.191 42.059 -0.268 0.000 0.899 70 L HN 0.377 nan 8.230 nan 0.000 0.433 71 K N 0.979 121.143 120.400 -0.393 0.000 2.002 71 K HA -0.205 4.110 4.320 -0.008 0.000 0.209 71 K C 2.379 178.930 176.600 -0.082 0.000 1.048 71 K CA 1.507 57.657 56.287 -0.230 0.000 0.930 71 K CB -0.098 32.245 32.500 -0.262 0.000 0.714 71 K HN 0.279 nan 8.250 nan 0.000 0.438 72 R N 0.805 121.252 120.500 -0.088 0.000 2.152 72 R HA -0.107 4.228 4.340 -0.008 0.000 0.232 72 R C 1.881 178.176 176.300 -0.007 0.000 1.117 72 R CA 1.264 57.340 56.100 -0.039 0.000 0.981 72 R CB -0.519 29.758 30.300 -0.039 0.000 0.870 72 R HN 0.274 nan 8.270 nan 0.000 0.451 73 L N 0.533 121.750 121.223 -0.011 0.000 2.554 73 L HA 0.191 4.526 4.340 -0.008 0.000 0.226 73 L C 1.121 178.033 176.870 0.070 0.000 1.137 73 L CA 0.658 55.530 54.840 0.054 0.000 0.863 73 L CB -0.057 42.017 42.059 0.025 0.000 0.985 73 L HN 0.633 nan 8.230 nan 0.000 0.451 74 G N 0.435 109.245 108.800 0.017 0.000 2.153 74 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.252 74 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.252 74 G C 0.436 175.298 174.900 -0.063 0.000 0.994 74 G CA 0.166 45.255 45.100 -0.018 0.000 0.698 74 G HN 0.510 nan 8.290 nan 0.000 0.521 75 A N -0.823 121.998 122.820 0.001 0.000 2.425 75 A HA 0.667 4.982 4.320 -0.008 0.000 0.242 75 A C 0.155 177.744 177.584 0.007 0.000 1.077 75 A CA 0.082 52.145 52.037 0.043 0.000 0.781 75 A CB 0.409 19.431 19.000 0.037 0.000 1.020 75 A HN 0.599 nan 8.150 nan 0.000 0.494 76 Y N 0.116 120.488 120.300 0.120 0.000 2.458 76 Y HA 0.611 5.156 4.550 -0.009 0.000 0.322 76 Y C 0.909 176.863 175.900 0.089 0.000 1.259 76 Y CA 0.442 58.593 58.100 0.086 0.000 1.302 76 Y CB 1.801 40.293 38.460 0.053 0.000 1.314 76 Y HN 0.777 nan 8.280 nan 0.000 0.509 77 S N 0.159 116.000 115.700 0.235 0.000 2.580 77 S HA 0.547 5.012 4.470 -0.008 0.000 0.281 77 S C -1.506 173.136 174.600 0.071 0.000 1.129 77 S CA -0.813 57.473 58.200 0.144 0.000 0.862 77 S CB 0.116 63.410 63.200 0.158 0.000 1.090 77 S HN 0.725 nan 8.310 nan 0.000 0.451 78 V N 1.915 121.866 119.914 0.062 0.000 3.262 78 V HA 0.794 4.909 4.120 -0.008 0.000 0.313 78 V C 0.004 176.090 176.094 -0.012 0.000 1.070 78 V CA -0.943 61.369 62.300 0.021 0.000 1.049 78 V CB 0.987 32.844 31.823 0.057 0.000 1.157 78 V HN 0.825 nan 8.190 nan 0.000 0.454 79 L N 2.413 123.595 121.223 -0.068 0.000 2.290 79 L HA 0.750 5.086 4.340 -0.008 0.000 0.284 79 L C 0.622 177.416 176.870 -0.126 0.000 1.078 79 L CA 0.791 55.569 54.840 -0.103 0.000 0.815 79 L CB 0.310 42.260 42.059 -0.182 0.000 1.162 79 L HN 1.057 nan 8.230 nan 0.000 0.435 80 G N 2.859 111.498 108.800 -0.268 0.000 2.502 80 G HA2 0.185 4.140 3.960 -0.008 0.000 0.305 80 G HA3 0.185 4.140 3.960 -0.008 0.000 0.305 80 G C 0.496 175.148 174.900 -0.414 0.000 1.190 80 G CA -0.047 44.592 45.100 -0.768 0.000 0.933 80 G HN 0.920 nan 8.290 nan 0.000 0.503 81 N N -1.813 116.657 118.700 -0.383 0.000 2.409 81 N HA -0.110 4.625 4.740 -0.008 0.000 0.179 81 N C 1.383 176.846 175.510 -0.078 0.000 1.032 81 N CA 0.636 53.619 53.050 -0.112 0.000 0.898 81 N CB -0.049 38.416 38.487 -0.036 0.000 0.971 81 N HN 0.538 nan 8.380 nan 0.000 0.441 82 H N 0.334 119.398 119.070 -0.010 0.000 2.436 82 H HA -0.006 4.545 4.556 -0.008 0.000 0.294 82 H C 0.863 176.200 175.328 0.014 0.000 1.048 82 H CA 1.131 57.214 56.048 0.058 0.000 1.353 82 H CB 0.215 30.073 29.762 0.160 0.000 1.414 82 H HN 0.389 nan 8.280 nan 0.000 0.536 83 D N 0.833 121.275 120.400 0.069 0.000 2.097 83 D HA -0.081 4.554 4.640 -0.008 0.000 0.197 83 D C 2.264 178.575 176.300 0.018 0.000 0.984 83 D CA 0.982 55.001 54.000 0.032 0.000 0.826 83 D CB -0.220 40.570 40.800 -0.018 0.000 0.973 83 D HN 0.274 nan 8.370 nan 0.000 0.460 84 A N 1.471 124.285 122.820 -0.009 0.000 1.902 84 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 84 A C 2.077 179.664 177.584 0.005 0.000 1.181 84 A CA 1.492 53.528 52.037 -0.002 0.000 0.623 84 A CB -0.404 18.596 19.000 0.001 0.000 0.818 84 A HN 0.144 nan 8.150 nan 0.000 0.443 85 K N -0.960 119.438 120.400 -0.004 0.000 2.148 85 K HA -0.063 4.252 4.320 -0.008 0.000 0.204 85 K C 1.883 178.497 176.600 0.024 0.000 1.050 85 K CA 1.183 57.468 56.287 -0.002 0.000 0.942 85 K CB -0.312 32.168 32.500 -0.033 0.000 0.724 85 K HN 0.393 nan 8.250 nan 0.000 0.446 86 L N 1.457 122.708 121.223 0.045 0.000 2.027 86 L HA -0.120 4.215 4.340 -0.008 0.000 0.206 86 L C 1.878 178.776 176.870 0.047 0.000 1.074 86 L CA 1.476 56.352 54.840 0.061 0.000 0.745 86 L CB -0.315 41.795 42.059 0.085 0.000 0.898 86 L HN 0.111 nan 8.230 nan 0.000 0.433 87 L N -0.501 120.745 121.223 0.037 0.000 2.083 87 L HA -0.251 4.084 4.340 -0.008 0.000 0.209 87 L C 2.665 179.547 176.870 0.021 0.000 1.083 87 L CA 1.627 56.483 54.840 0.027 0.000 0.752 87 L CB -0.621 41.447 42.059 0.016 0.000 0.899 87 L HN 0.350 nan 8.230 nan 0.000 0.433 88 K N 0.613 121.023 120.400 0.018 0.000 2.026 88 K HA -0.184 4.131 4.320 -0.008 0.000 0.208 88 K C 2.169 178.779 176.600 0.016 0.000 1.048 88 K CA 1.319 57.614 56.287 0.013 0.000 0.929 88 K CB -0.079 32.426 32.500 0.009 0.000 0.713 88 K HN 0.228 nan 8.250 nan 0.000 0.439 89 L N 0.629 121.865 121.223 0.021 0.000 2.131 89 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 89 L C 2.286 179.172 176.870 0.025 0.000 1.092 89 L CA 0.703 55.557 54.840 0.024 0.000 0.759 89 L CB -0.159 41.919 42.059 0.032 0.000 0.903 89 L HN 0.078 nan 8.230 nan 0.000 0.435 90 V N 0.530 120.461 119.914 0.029 0.000 2.283 90 V HA -0.267 3.848 4.120 -0.008 0.000 0.243 90 V C 2.408 178.513 176.094 0.017 0.000 1.039 90 V CA 2.032 64.349 62.300 0.027 0.000 1.016 90 V CB -0.591 31.250 31.823 0.031 0.000 0.650 90 V HN 0.551 nan 8.190 nan 0.000 0.449 91 K N 1.527 121.935 120.400 0.014 0.000 2.360 91 K HA -0.183 4.132 4.320 -0.008 0.000 0.201 91 K C 1.177 177.781 176.600 0.008 0.000 1.046 91 K CA 1.494 57.786 56.287 0.009 0.000 0.940 91 K CB -0.474 32.030 32.500 0.007 0.000 0.748 91 K HN 0.358 nan 8.250 nan 0.000 0.465 92 K N 3.097 123.503 120.400 0.010 0.000 3.216 92 K HA 0.132 4.447 4.320 -0.008 0.000 0.277 92 K C 0.030 176.636 176.600 0.009 0.000 1.246 92 K CA -0.191 56.101 56.287 0.009 0.000 1.227 92 K CB -0.720 31.787 32.500 0.010 0.000 1.487 92 K HN 0.309 nan 8.250 nan 0.000 0.341 108 L N 0.591 121.855 121.223 0.068 0.000 2.395 108 L HA 0.155 4.490 4.340 -0.008 0.000 0.218 108 L C 2.846 179.750 176.870 0.056 0.000 1.130 108 L CA 1.199 56.082 54.840 0.071 0.000 0.826 108 L CB -0.597 41.511 42.059 0.083 0.000 0.941 108 L HN 0.693 nan 8.230 nan 0.000 0.451 109 A N 1.269 124.117 122.820 0.047 0.000 1.851 109 A HA -0.130 4.185 4.320 -0.008 0.000 0.216 109 A C 0.027 177.638 177.584 0.044 0.000 1.195 109 A CA 1.659 53.720 52.037 0.041 0.000 0.622 109 A CB -1.797 17.223 19.000 0.034 0.000 0.831 109 A HN 0.245 nan 8.150 nan 0.000 0.444 110 P HA -0.135 nan 4.420 nan 0.000 0.216 110 P C 1.362 178.695 177.300 0.056 0.000 1.150 110 P CA 0.787 63.910 63.100 0.038 0.000 0.843 110 P CB -0.039 31.674 31.700 0.022 0.000 0.787 111 L N -0.730 120.523 121.223 0.050 0.000 2.093 111 L HA -0.073 4.262 4.340 -0.008 0.000 0.208 111 L C 2.383 179.342 176.870 0.148 0.000 1.085 111 L CA 1.776 56.666 54.840 0.082 0.000 0.755 111 L CB -1.819 40.262 42.059 0.037 0.000 0.904 111 L HN -0.105 nan 8.230 nan 0.000 0.435 112 A N -1.211 121.670 122.820 0.101 0.000 1.933 112 A HA -0.243 4.072 4.320 -0.008 0.000 0.218 112 A C 2.151 179.783 177.584 0.080 0.000 1.175 112 A CA 1.552 53.642 52.037 0.088 0.000 0.628 112 A CB -0.430 18.607 19.000 0.061 0.000 0.814 112 A HN 0.579 nan 8.150 nan 0.000 0.444 113 Q N -0.027 119.817 119.800 0.075 0.000 2.230 113 Q HA -0.071 4.264 4.340 -0.008 0.000 0.202 113 Q C 1.912 177.955 176.000 0.072 0.000 0.963 113 Q CA 1.482 57.321 55.803 0.060 0.000 0.866 113 Q CB -0.135 28.632 28.738 0.049 0.000 0.931 113 Q HN 0.794 nan 8.270 nan 0.000 0.452 114 S N -0.467 115.311 115.700 0.129 0.000 2.540 114 S HA 0.172 4.637 4.470 -0.008 0.000 0.218 114 S C 0.570 175.247 174.600 0.127 0.000 0.977 114 S CA -0.558 57.741 58.200 0.165 0.000 0.918 114 S CB 0.048 63.408 63.200 0.266 0.000 0.806 114 S HN 0.268 nan 8.310 nan 0.000 0.496 115 I N 4.747 125.383 120.570 0.110 0.000 2.517 115 I HA 0.221 4.386 4.170 -0.008 0.000 0.285 115 I C -2.082 173.894 176.117 -0.235 0.000 1.106 115 I CA -2.085 59.158 61.300 -0.095 0.000 1.402 115 I CB 1.019 39.069 38.000 0.083 0.000 1.399 115 I HN 0.134 nan 8.210 nan 0.000 0.535 116 P HA 0.148 nan 4.420 nan 0.000 0.276 116 P C 0.496 177.688 177.300 -0.180 0.000 1.244 116 P CA -0.356 62.567 63.100 -0.295 0.000 0.801 116 P CB 0.900 32.371 31.700 -0.382 0.000 1.006 117 T N 0.651 115.135 114.554 -0.116 0.000 2.624 117 T HA -0.204 4.141 4.350 -0.008 0.000 0.268 117 T C 1.434 176.100 174.700 -0.056 0.000 1.041 117 T CA 2.270 64.328 62.100 -0.070 0.000 1.159 117 T CB -0.857 67.980 68.868 -0.053 0.000 0.863 117 T HN 0.667 nan 8.240 nan 0.000 0.434 118 D N 1.547 121.907 120.400 -0.066 0.000 2.106 118 D HA -0.116 4.519 4.640 -0.008 0.000 0.191 118 D C 2.185 178.477 176.300 -0.012 0.000 0.997 118 D CA 1.223 55.200 54.000 -0.037 0.000 0.834 118 D CB -1.028 39.741 40.800 -0.052 0.000 0.956 118 D HN 0.341 nan 8.370 nan 0.000 0.448 119 V N 1.599 121.476 119.914 -0.061 0.000 2.252 119 V HA -0.285 3.830 4.120 -0.008 0.000 0.249 119 V C 2.789 178.914 176.094 0.052 0.000 1.056 119 V CA 2.355 64.647 62.300 -0.014 0.000 1.022 119 V CB -0.919 30.854 31.823 -0.082 0.000 0.641 119 V HN 0.329 nan 8.190 nan 0.000 0.445 120 E N -0.261 119.943 120.200 0.006 0.000 2.160 120 E HA -0.246 4.099 4.350 -0.008 0.000 0.195 120 E C 2.153 178.771 176.600 0.030 0.000 0.991 120 E CA 1.881 58.294 56.400 0.023 0.000 0.810 120 E CB -0.120 29.577 29.700 -0.004 0.000 0.742 120 E HN 0.654 nan 8.360 nan 0.000 0.466 121 T N -0.227 114.344 114.554 0.029 0.000 2.777 121 T HA -0.166 4.179 4.350 -0.008 0.000 0.266 121 T C 1.390 176.111 174.700 0.035 0.000 1.040 121 T CA 1.287 63.400 62.100 0.022 0.000 1.141 121 T CB -0.486 68.392 68.868 0.017 0.000 0.868 121 T HN 0.358 nan 8.240 nan 0.000 0.444 122 Y N 1.751 122.028 120.300 -0.037 0.000 2.145 122 Y HA -0.077 4.468 4.550 -0.008 0.000 0.286 122 Y C 1.988 177.868 175.900 -0.035 0.000 1.145 122 Y CA 1.226 59.303 58.100 -0.039 0.000 1.148 122 Y CB -0.417 38.020 38.460 -0.039 0.000 0.981 122 Y HN 0.112 nan 8.280 nan 0.000 0.507 123 L N -1.152 120.135 121.223 0.108 0.000 2.093 123 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 123 L C 2.653 179.481 176.870 -0.070 0.000 1.085 123 L CA 1.525 56.379 54.840 0.024 0.000 0.755 123 L CB -0.779 41.328 42.059 0.081 0.000 0.904 123 L HN 0.170 nan 8.230 nan 0.000 0.435 124 S N -0.208 115.461 115.700 -0.051 0.000 2.507 124 S HA -0.163 4.302 4.470 -0.008 0.000 0.235 124 S C 1.649 176.190 174.600 -0.098 0.000 0.988 124 S CA 0.973 59.137 58.200 -0.060 0.000 0.944 124 S CB -0.052 63.128 63.200 -0.033 0.000 0.762 124 S HN 0.626 nan 8.310 nan 0.000 0.526 125 Q N 0.165 119.873 119.800 -0.153 0.000 2.219 125 Q HA 0.295 4.630 4.340 -0.008 0.000 0.209 125 Q C -0.144 175.735 176.000 -0.202 0.000 0.854 125 Q CA -0.237 55.467 55.803 -0.165 0.000 0.960 125 Q CB -0.057 28.578 28.738 -0.171 0.000 1.116 125 Q HN 0.407 nan 8.270 nan 0.000 0.500 126 L N 3.955 125.039 121.223 -0.232 0.000 2.367 126 L HA 0.353 4.688 4.340 -0.008 0.000 0.275 126 L C -1.886 174.848 176.870 -0.227 0.000 1.129 126 L CA -1.824 52.884 54.840 -0.220 0.000 0.839 126 L CB 0.114 42.053 42.059 -0.201 0.000 1.133 126 L HN 0.079 nan 8.230 nan 0.000 0.453 127 P HA 0.155 nan 4.420 nan 0.000 0.282 127 P C -0.124 177.032 177.300 -0.239 0.000 1.287 127 P CA -0.369 62.621 63.100 -0.185 0.000 0.792 127 P CB 1.083 32.749 31.700 -0.057 0.000 1.163 128 H N -0.801 118.265 119.070 -0.007 0.000 2.486 128 H HA 0.325 4.876 4.556 -0.008 0.000 0.287 128 H C 0.641 175.962 175.328 -0.011 0.000 1.010 128 H CA 0.826 56.870 56.048 -0.008 0.000 1.324 128 H CB 0.536 30.293 29.762 -0.007 0.000 1.446 128 H HN 0.242 nan 8.280 nan 0.000 0.537 129 I N 1.171 121.797 120.570 0.093 0.000 2.619 129 I HA 0.299 4.464 4.170 -0.008 0.000 0.292 129 I C -0.834 175.283 176.117 -0.000 0.000 1.100 129 I CA -0.567 60.752 61.300 0.032 0.000 1.043 129 I CB 3.177 41.185 38.000 0.012 0.000 1.239 129 I HN -0.160 nan 8.210 nan 0.000 0.420 130 I N 5.233 125.791 120.570 -0.020 0.000 2.466 130 I HA 0.441 4.606 4.170 -0.008 0.000 0.289 130 I C -0.464 175.614 176.117 -0.064 0.000 1.026 130 I CA -0.625 60.642 61.300 -0.054 0.000 1.078 130 I CB 1.788 39.743 38.000 -0.074 0.000 1.249 130 I HN 0.438 nan 8.210 nan 0.000 0.429 131 R N 6.746 127.204 120.500 -0.070 0.000 2.346 131 R HA 0.631 4.966 4.340 -0.008 0.000 0.311 131 R C -0.736 175.516 176.300 -0.080 0.000 0.983 131 R CA -0.577 55.486 56.100 -0.062 0.000 0.880 131 R CB 1.722 31.997 30.300 -0.042 0.000 1.100 131 R HN 0.556 nan 8.270 nan 0.000 0.453 132 I N 5.040 125.565 120.570 -0.075 0.000 2.778 132 I HA 0.183 4.348 4.170 -0.008 0.000 0.285 132 I C -1.457 174.628 176.117 -0.054 0.000 1.236 132 I CA -1.835 59.426 61.300 -0.065 0.000 1.089 132 I CB 1.551 39.519 38.000 -0.053 0.000 1.601 132 I HN 0.400 nan 8.210 nan 0.000 0.573 133 P HA -0.253 nan 4.420 nan 0.000 0.217 133 P C 1.506 178.762 177.300 -0.073 0.000 1.148 133 P CA 1.460 64.531 63.100 -0.048 0.000 0.828 133 P CB 0.409 32.084 31.700 -0.041 0.000 0.783 134 A N -0.132 122.611 122.820 -0.128 0.000 1.978 134 A HA -0.187 4.128 4.320 -0.008 0.000 0.220 134 A C 1.881 179.275 177.584 -0.317 0.000 1.170 134 A CA 1.390 53.284 52.037 -0.238 0.000 0.636 134 A CB -1.378 17.419 19.000 -0.338 0.000 0.810 134 A HN 0.285 nan 8.150 nan 0.000 0.448 135 H N -1.926 117.122 119.070 -0.036 0.000 2.594 135 H HA 0.102 4.653 4.556 -0.008 0.000 0.279 135 H C 0.311 175.588 175.328 -0.085 0.000 1.042 135 H CA 0.232 56.255 56.048 -0.041 0.000 1.177 135 H CB -0.062 29.641 29.762 -0.097 0.000 1.524 135 H HN 0.578 nan 8.280 nan 0.000 0.537 136 N N 0.935 119.641 118.700 0.011 0.000 2.714 136 N HA -0.180 4.555 4.740 -0.008 0.000 0.253 136 N C -1.165 174.327 175.510 -0.029 0.000 1.024 136 N CA 0.455 53.512 53.050 0.011 0.000 0.726 136 N CB -1.305 37.213 38.487 0.052 0.000 0.908 136 N HN 0.054 nan 8.380 nan 0.000 0.542 140 A N 1.563 124.403 122.820 0.033 0.000 2.556 140 A HA 0.816 5.131 4.320 -0.008 0.000 0.294 140 A C 0.133 177.771 177.584 0.091 0.000 1.091 140 A CA -0.104 51.942 52.037 0.016 0.000 0.704 140 A CB 1.525 20.454 19.000 -0.118 0.000 1.300 140 A HN 1.206 nan 8.150 nan 0.000 0.406 141 H N 0.976 120.053 119.070 0.011 0.000 2.299 141 H HA 0.082 4.633 4.556 -0.009 0.000 0.302 141 H C 1.651 177.042 175.328 0.105 0.000 1.078 141 H CA 3.448 59.530 56.048 0.057 0.000 1.323 141 H CB 0.253 30.024 29.762 0.014 0.000 1.381 141 H HN 0.672 nan 8.280 nan 0.000 0.498 142 A N -1.274 121.406 122.820 -0.233 0.000 2.013 142 A HA 0.582 4.897 4.320 -0.008 0.000 0.204 142 A C 1.145 178.340 177.584 -0.648 0.000 1.262 142 A CA 0.751 52.611 52.037 -0.296 0.000 0.800 142 A CB 0.168 18.905 19.000 -0.438 0.000 0.909 142 A HN 0.728 nan 8.150 nan 0.000 0.472 143 G N -1.723 106.555 108.800 -0.871 0.000 2.333 143 G HA2 0.437 4.392 3.960 -0.008 0.000 0.288 143 G HA3 0.437 4.392 3.960 -0.008 0.000 0.288 143 G C -1.924 172.287 174.900 -1.148 0.000 1.286 143 G CA -0.651 43.385 45.100 -1.773 0.000 0.865 143 G HN 0.458 nan 8.290 nan 0.000 0.506 144 L N 0.347 120.837 121.223 -1.223 0.000 2.401 144 L HA 0.464 4.799 4.340 -0.008 0.000 0.266 144 L C -0.462 176.305 176.870 -0.171 0.000 0.991 144 L CA -1.166 53.390 54.840 -0.473 0.000 0.818 144 L CB 2.389 44.238 42.059 -0.350 0.000 1.321 144 L HN 0.727 nan 8.230 nan 0.000 0.413 145 H N 5.295 124.317 119.070 -0.080 0.000 2.878 145 H HA 0.132 4.684 4.556 -0.008 0.000 0.290 145 H C -1.821 173.615 175.328 0.179 0.000 1.065 145 H CA -1.543 54.535 56.048 0.049 0.000 1.477 145 H CB 1.554 31.329 29.762 0.021 0.000 1.484 145 H HN 0.315 nan 8.280 nan 0.000 0.504 146 P HA -0.078 nan 4.420 nan 0.000 0.236 146 P C 0.178 177.639 177.300 0.269 0.000 1.172 146 P CA 0.914 64.225 63.100 0.353 0.000 0.759 146 P CB 0.347 32.192 31.700 0.241 0.000 0.843 147 Q N -0.995 119.079 119.800 0.458 0.000 2.171 147 Q HA 0.216 4.551 4.340 -0.008 0.000 0.218 147 Q C 0.361 176.407 176.000 0.077 0.000 0.822 147 Q CA -0.149 55.793 55.803 0.232 0.000 0.987 147 Q CB 0.944 29.833 28.738 0.252 0.000 1.144 147 Q HN 0.277 nan 8.270 nan 0.000 0.494 148 R N 1.067 121.613 120.500 0.078 0.000 2.711 148 R HA 0.461 4.796 4.340 -0.008 0.000 0.284 148 R C -2.749 173.541 176.300 -0.017 0.000 0.968 148 R CA -2.080 53.988 56.100 -0.054 0.000 0.924 148 R CB 1.031 31.232 30.300 -0.166 0.000 1.162 148 R HN -0.142 nan 8.270 nan 0.000 0.465 149 P HA -0.032 nan 4.420 nan 0.000 0.269 149 P C 0.879 178.132 177.300 -0.078 0.000 1.209 149 P CA -0.163 62.897 63.100 -0.067 0.000 0.776 149 P CB 0.703 32.333 31.700 -0.117 0.000 0.876 150 V N 1.963 121.861 119.914 -0.027 0.000 2.370 150 V HA -0.254 3.861 4.120 -0.008 0.000 0.252 150 V C 1.401 177.441 176.094 -0.089 0.000 1.068 150 V CA 2.046 64.330 62.300 -0.027 0.000 1.061 150 V CB -0.858 30.970 31.823 0.008 0.000 0.656 150 V HN 0.615 nan 8.190 nan 0.000 0.455 151 D N -0.350 119.971 120.400 -0.132 0.000 2.355 151 D HA 0.012 4.647 4.640 -0.008 0.000 0.218 151 D C 1.426 177.501 176.300 -0.375 0.000 1.004 151 D CA 0.469 54.356 54.000 -0.188 0.000 0.880 151 D CB 0.018 40.716 40.800 -0.170 0.000 0.911 151 D HN 0.451 nan 8.370 nan 0.000 0.528 152 R N 0.917 121.164 120.500 -0.421 0.000 2.816 152 R HA 0.177 4.512 4.340 -0.008 0.000 0.382 152 R C 0.171 176.243 176.300 -0.380 0.000 1.140 152 R CA -0.291 55.373 56.100 -0.728 0.000 1.050 152 R CB 0.847 30.734 30.300 -0.688 0.000 1.396 152 R HN 0.022 nan 8.270 nan 0.000 0.583 153 Q N 0.128 119.785 119.800 -0.238 0.000 2.199 153 Q HA 0.302 4.637 4.340 -0.008 0.000 0.232 153 Q C -0.565 175.301 176.000 -0.223 0.000 0.969 153 Q CA -0.192 55.473 55.803 -0.229 0.000 0.925 153 Q CB 1.385 30.053 28.738 -0.116 0.000 1.198 153 Q HN 0.245 nan 8.270 nan 0.000 0.494 154 Y N -0.138 120.166 120.300 0.006 0.000 2.377 154 Y HA 0.075 4.620 4.550 -0.008 0.000 0.339 154 Y C 1.459 177.268 175.900 -0.152 0.000 1.011 154 Y CA -0.617 57.444 58.100 -0.065 0.000 1.093 154 Y CB 1.717 40.139 38.460 -0.064 0.000 1.201 154 Y HN 0.758 nan 8.280 nan 0.000 0.455 155 E N 1.852 122.014 120.200 -0.063 0.000 2.070 155 E HA -0.293 4.052 4.350 -0.008 0.000 0.197 155 E C 1.401 177.931 176.600 -0.116 0.000 1.004 155 E CA 2.234 58.479 56.400 -0.258 0.000 0.805 155 E CB 0.029 29.527 29.700 -0.337 0.000 0.744 155 E HN 0.924 nan 8.360 nan 0.000 0.451 156 D N 0.367 120.729 120.400 -0.062 0.000 2.123 156 D HA -0.243 4.392 4.640 -0.008 0.000 0.196 156 D C 1.584 177.856 176.300 -0.047 0.000 0.992 156 D CA 1.550 55.520 54.000 -0.050 0.000 0.833 156 D CB -0.531 40.237 40.800 -0.053 0.000 0.954 156 D HN 0.477 nan 8.370 nan 0.000 0.455 157 E N 0.564 120.752 120.200 -0.019 0.000 2.028 157 E HA -0.107 4.238 4.350 -0.008 0.000 0.191 157 E C 2.512 179.031 176.600 -0.135 0.000 0.988 157 E CA 1.420 57.797 56.400 -0.038 0.000 0.799 157 E CB -0.190 29.541 29.700 0.051 0.000 0.755 157 E HN 0.366 nan 8.360 nan 0.000 0.447 158 V N 0.258 120.095 119.914 -0.129 0.000 2.913 158 V HA -0.118 3.997 4.120 -0.008 0.000 0.260 158 V C 2.040 178.050 176.094 -0.140 0.000 1.098 158 V CA 1.857 64.049 62.300 -0.180 0.000 1.121 158 V CB -1.024 30.724 31.823 -0.125 0.000 0.714 158 V HN 0.322 nan 8.190 nan 0.000 0.487 159 T N -2.300 112.194 114.554 -0.101 0.000 3.023 159 T HA 0.292 4.637 4.350 -0.008 0.000 0.253 159 T C 0.758 175.327 174.700 -0.220 0.000 1.038 159 T CA 0.571 62.648 62.100 -0.037 0.000 0.962 159 T CB 0.029 68.899 68.868 0.004 0.000 1.018 159 T HN 0.827 nan 8.240 nan 0.000 0.521 163 N N 0.227 119.028 118.700 0.167 0.000 2.380 163 N HA 0.602 5.337 4.740 -0.008 0.000 0.290 163 N C -1.647 173.923 175.510 0.099 0.000 1.236 163 N CA -0.447 52.682 53.050 0.131 0.000 0.780 163 N CB 1.929 40.470 38.487 0.090 0.000 1.438 163 N HN -0.054 nan 8.380 nan 0.000 0.491 164 L N 1.384 122.651 121.223 0.073 0.000 2.409 164 L HA 0.591 4.926 4.340 -0.008 0.000 0.272 164 L C -1.001 175.887 176.870 0.031 0.000 0.980 164 L CA -0.506 54.354 54.840 0.033 0.000 0.826 164 L CB 1.617 43.681 42.059 0.008 0.000 1.268 164 L HN 0.370 nan 8.230 nan 0.000 0.407 165 I N 2.319 122.910 120.570 0.035 0.000 2.433 165 I HA 0.265 4.431 4.170 -0.008 0.000 0.292 165 I C -0.026 176.114 176.117 0.039 0.000 1.001 165 I CA -0.699 60.622 61.300 0.036 0.000 1.119 165 I CB 1.862 39.885 38.000 0.038 0.000 1.289 165 I HN 0.541 nan 8.210 nan 0.000 0.438 166 E N 7.863 128.083 120.200 0.033 0.000 2.292 166 E HA 0.223 4.568 4.350 -0.008 0.000 0.265 166 E C -0.700 175.922 176.600 0.036 0.000 1.093 166 E CA 0.019 56.440 56.400 0.035 0.000 0.922 166 E CB 0.415 30.131 29.700 0.027 0.000 1.001 166 E HN 0.543 nan 8.360 nan 0.000 0.444 176 T N -0.723 113.888 114.554 0.095 0.000 3.044 176 T HA 0.579 4.924 4.350 -0.008 0.000 0.260 176 T C 0.231 174.993 174.700 0.102 0.000 1.019 176 T CA 0.088 62.237 62.100 0.082 0.000 0.921 176 T CB 0.116 69.019 68.868 0.059 0.000 1.053 176 T HN 0.456 nan 8.240 nan 0.000 0.533 177 L N 1.406 122.729 121.223 0.168 0.000 2.362 177 L HA 0.578 4.913 4.340 -0.008 0.000 0.271 177 L C -0.564 176.439 176.870 0.221 0.000 1.002 177 L CA -0.887 54.041 54.840 0.147 0.000 0.818 177 L CB 2.367 44.473 42.059 0.079 0.000 1.298 177 L HN -0.032 nan 8.230 nan 0.000 0.420 178 T N 2.012 116.644 114.554 0.131 0.000 2.758 178 T HA 0.544 4.889 4.350 -0.008 0.000 0.285 178 T C 0.064 174.819 174.700 0.091 0.000 0.981 178 T CA -0.449 61.731 62.100 0.134 0.000 0.965 178 T CB 1.493 70.411 68.868 0.084 0.000 0.927 178 T HN 0.632 nan 8.240 nan 0.000 0.448 179 A N 3.155 126.045 122.820 0.115 0.000 2.366 179 A HA 0.638 4.953 4.320 -0.008 0.000 0.272 179 A C 0.503 178.119 177.584 0.052 0.000 1.135 179 A CA -0.335 51.736 52.037 0.056 0.000 0.804 179 A CB 0.404 19.449 19.000 0.074 0.000 1.064 179 A HN 0.710 nan 8.150 nan 0.000 0.499 180 T N 0.317 114.899 114.554 0.046 0.000 2.912 180 T HA 0.335 4.680 4.350 -0.008 0.000 0.299 180 T C 0.685 175.425 174.700 0.066 0.000 1.052 180 T CA -0.183 61.947 62.100 0.050 0.000 0.996 180 T CB 1.519 70.417 68.868 0.050 0.000 1.070 180 T HN 0.787 nan 8.240 nan 0.000 0.465 181 E N 2.064 122.307 120.200 0.070 0.000 2.230 181 E HA 0.057 4.402 4.350 -0.008 0.000 0.192 181 E C 0.214 176.876 176.600 0.103 0.000 0.987 181 E CA 0.504 56.971 56.400 0.112 0.000 0.841 181 E CB 0.281 30.047 29.700 0.111 0.000 0.783 181 E HN 0.691 nan 8.360 nan 0.000 0.481 182 E N -0.024 120.220 120.200 0.073 0.000 2.349 182 E HA 0.037 4.382 4.350 -0.008 0.000 0.262 182 E C 0.194 176.830 176.600 0.061 0.000 1.088 182 E CA 0.135 56.572 56.400 0.061 0.000 0.899 182 E CB 1.448 31.175 29.700 0.046 0.000 1.044 182 E HN -0.039 nan 8.360 nan 0.000 0.420 183 T N 0.113 114.698 114.554 0.052 0.000 3.040 183 T HA 0.007 4.352 4.350 -0.008 0.000 0.266 183 T C 0.569 175.292 174.700 0.038 0.000 1.005 183 T CA 0.042 62.172 62.100 0.050 0.000 0.906 183 T CB 0.031 68.928 68.868 0.050 0.000 1.082 183 T HN 0.440 nan 8.240 nan 0.000 0.531 184 N N 0.306 119.027 118.700 0.034 0.000 2.322 184 N HA 0.086 4.822 4.740 -0.008 0.000 0.194 184 N C 0.394 175.920 175.510 0.026 0.000 1.126 184 N CA 0.079 53.145 53.050 0.027 0.000 0.845 184 N CB 0.019 38.520 38.487 0.023 0.000 0.976 184 N HN 0.251 nan 8.380 nan 0.000 0.475 185 D N 0.034 120.452 120.400 0.030 0.000 2.424 185 D HA 0.237 4.872 4.640 -0.008 0.000 0.220 185 D C 0.894 177.211 176.300 0.029 0.000 1.150 185 D CA 0.360 54.377 54.000 0.028 0.000 0.831 185 D CB 0.430 41.248 40.800 0.029 0.000 0.981 185 D HN 0.394 nan 8.370 nan 0.000 0.500 186 G N 0.468 109.286 108.800 0.029 0.000 2.642 186 G HA2 0.174 4.129 3.960 -0.008 0.000 0.231 186 G HA3 0.174 4.129 3.960 -0.008 0.000 0.231 186 G C 0.441 175.361 174.900 0.034 0.000 1.338 186 G CA -0.403 44.714 45.100 0.029 0.000 0.883 186 G HN 0.891 nan 8.290 nan 0.000 0.570 187 G N -1.687 107.132 108.800 0.031 0.000 2.660 187 G HA2 0.370 4.325 3.960 -0.008 0.000 0.247 187 G HA3 0.370 4.325 3.960 -0.008 0.000 0.247 187 G C -0.457 174.463 174.900 0.033 0.000 1.328 187 G CA 0.658 45.778 45.100 0.033 0.000 0.884 187 G HN 1.410 nan 8.290 nan 0.000 0.531 188 K N 0.772 121.191 120.400 0.032 0.000 2.443 188 K HA 0.598 4.913 4.320 -0.008 0.000 0.251 188 K C -2.604 174.012 176.600 0.027 0.000 0.972 188 K CA -1.771 54.532 56.287 0.027 0.000 0.833 188 K CB 2.789 35.296 32.500 0.010 0.000 1.317 188 K HN 0.445 nan 8.250 nan 0.000 0.441 189 P HA -0.146 nan 4.420 nan 0.000 0.261 189 P C 0.782 178.010 177.300 -0.119 0.000 1.183 189 P CA 0.076 63.178 63.100 0.003 0.000 0.761 189 P CB 0.254 31.968 31.700 0.023 0.000 0.785 190 W N 4.898 126.136 121.300 -0.102 0.000 2.304 190 W HA -0.276 4.379 4.660 -0.009 0.000 0.315 190 W C 1.263 177.642 176.519 -0.234 0.000 1.233 190 W CA 1.589 58.835 57.345 -0.166 0.000 1.261 190 W CB -2.032 27.313 29.460 -0.192 0.000 1.150 190 W HN 0.369 nan 8.180 nan 0.000 0.494 191 A N 1.632 123.239 122.820 -2.022 0.000 1.986 191 A HA -0.188 4.127 4.320 -0.008 0.000 0.220 191 A C 1.814 178.593 177.584 -1.342 0.000 1.171 191 A CA 2.093 52.912 52.037 -2.029 0.000 0.640 191 A CB -1.318 16.740 19.000 -1.569 0.000 0.811 191 A HN 0.497 nan 8.150 nan 0.000 0.451 195 R N 2.813 122.732 120.500 -0.967 0.000 2.437 195 R HA 0.336 4.671 4.340 -0.008 0.000 0.257 195 R C 1.037 176.877 176.300 -0.766 0.000 0.927 195 R CA 0.522 56.209 56.100 -0.688 0.000 1.078 195 R CB 1.275 31.324 30.300 -0.418 0.000 1.161 195 R HN 0.714 nan 8.270 nan 0.000 0.529 196 G N 2.220 110.174 108.800 -1.410 0.000 2.527 196 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.227 196 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.227 196 G C -1.692 173.007 174.900 -0.335 0.000 1.291 196 G CA -0.179 44.637 45.100 -0.474 0.000 0.904 196 G HN 0.095 nan 8.290 nan 0.000 0.577 197 P HA 0.057 nan 4.420 nan 0.000 0.222 197 P C 0.523 177.908 177.300 0.141 0.000 1.147 197 P CA 1.389 64.497 63.100 0.013 0.000 0.790 197 P CB -0.059 31.648 31.700 0.012 0.000 0.780 198 E N 0.168 120.523 120.200 0.258 0.000 2.390 198 E HA 0.202 4.547 4.350 -0.008 0.000 0.261 198 E C 0.035 176.900 176.600 0.442 0.000 1.076 198 E CA 0.259 56.843 56.400 0.307 0.000 0.905 198 E CB -0.042 29.831 29.700 0.288 0.000 0.984 198 E HN -0.090 nan 8.360 nan 0.000 0.427 199 T N 1.689 116.398 114.554 0.258 0.000 2.743 199 T HA 0.305 4.650 4.350 -0.008 0.000 0.293 199 T C -0.442 174.325 174.700 0.112 0.000 0.945 199 T CA -0.594 61.656 62.100 0.249 0.000 1.030 199 T CB 0.477 69.465 68.868 0.199 0.000 0.912 199 T HN 0.096 nan 8.240 nan 0.000 0.483 200 V N 5.163 125.087 119.914 0.017 0.000 2.383 200 V HA 0.333 4.448 4.120 -0.008 0.000 0.275 200 V C 0.093 176.302 176.094 0.192 0.000 1.036 200 V CA -0.608 61.642 62.300 -0.083 0.000 0.889 200 V CB 1.464 33.006 31.823 -0.468 0.000 0.985 200 V HN 0.655 nan 8.190 nan 0.000 0.459 201 V N 7.028 127.055 119.914 0.188 0.000 2.398 201 V HA 0.653 4.768 4.120 -0.008 0.000 0.286 201 V C -0.282 176.002 176.094 0.317 0.000 1.026 201 V CA -0.379 62.068 62.300 0.245 0.000 0.868 201 V CB 0.967 32.890 31.823 0.168 0.000 0.982 201 V HN 0.818 nan 8.190 nan 0.000 0.443 202 F N 2.174 122.187 119.950 0.105 0.000 2.824 202 F HA 1.038 5.560 4.527 -0.008 0.000 0.330 202 F C 0.391 176.241 175.800 0.084 0.000 1.175 202 F CA -0.207 57.843 58.000 0.083 0.000 0.974 202 F CB 1.416 40.487 39.000 0.120 0.000 1.430 202 F HN 0.643 nan 8.300 nan 0.000 0.507 203 G N -1.165 107.704 108.800 0.115 0.000 3.418 203 G HA2 0.386 4.341 3.960 -0.008 0.000 0.179 203 G HA3 0.386 4.341 3.960 -0.008 0.000 0.179 203 G C -0.198 174.782 174.900 0.133 0.000 1.212 203 G CA 0.631 45.740 45.100 0.015 0.000 0.935 203 G HN 1.421 nan 8.290 nan 0.000 0.716 204 H N -0.386 118.607 119.070 -0.129 0.000 5.079 204 H HA -0.234 4.318 4.556 -0.008 0.000 0.060 204 H C 0.521 175.942 175.328 0.155 0.000 0.559 204 H CA 2.166 58.167 56.048 -0.078 0.000 0.996 204 H CB -1.214 28.319 29.762 -0.380 0.000 0.490 204 H HN 0.440 nan 8.280 nan 0.000 0.776 205 D N 1.115 121.520 120.400 0.008 0.000 2.671 205 D HA 0.391 5.026 4.640 -0.008 0.000 0.228 205 D C 1.445 177.762 176.300 0.029 0.000 1.102 205 D CA 0.787 54.770 54.000 -0.028 0.000 1.044 205 D CB -0.490 40.428 40.800 0.197 0.000 1.113 205 D HN 0.631 nan 8.370 nan 0.000 0.480 206 A N 2.827 125.662 122.820 0.025 0.000 1.978 206 A HA -0.223 4.092 4.320 -0.008 0.000 0.220 206 A C 2.163 179.731 177.584 -0.028 0.000 1.170 206 A CA 1.016 53.085 52.037 0.054 0.000 0.636 206 A CB -0.189 18.899 19.000 0.148 0.000 0.810 206 A HN 0.459 nan 8.150 nan 0.000 0.448 207 R N -0.830 119.640 120.500 -0.051 0.000 2.127 207 R HA -0.110 4.225 4.340 -0.008 0.000 0.238 207 R C 1.967 178.258 176.300 -0.015 0.000 1.134 207 R CA 1.591 57.658 56.100 -0.055 0.000 0.975 207 R CB -0.228 30.051 30.300 -0.036 0.000 0.865 207 R HN 0.489 nan 8.270 nan 0.000 0.447 208 R N -0.109 120.405 120.500 0.023 0.000 2.312 208 R HA 0.131 4.466 4.340 -0.008 0.000 0.205 208 R C 0.899 177.218 176.300 0.032 0.000 0.904 208 R CA 0.358 56.484 56.100 0.043 0.000 1.052 208 R CB 0.697 31.054 30.300 0.094 0.000 1.014 208 R HN 0.287 nan 8.270 nan 0.000 0.503 209 G N 1.820 110.635 108.800 0.025 0.000 2.641 209 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.254 209 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.254 209 G C -0.506 174.398 174.900 0.008 0.000 1.315 209 G CA -0.403 44.708 45.100 0.018 0.000 0.907 209 G HN 0.204 nan 8.290 nan 0.000 0.572 210 L N 0.923 122.141 121.223 -0.008 0.000 2.513 210 L HA 0.398 4.733 4.340 -0.008 0.000 0.272 210 L C 0.809 177.661 176.870 -0.030 0.000 1.187 210 L CA 0.959 55.779 54.840 -0.033 0.000 0.895 210 L CB 0.352 42.393 42.059 -0.030 0.000 1.147 210 L HN 0.540 nan 8.230 nan 0.000 0.483 211 Q N 5.135 124.911 119.800 -0.040 0.000 2.368 211 Q HA 0.274 4.609 4.340 -0.008 0.000 0.263 211 Q C -0.215 175.775 176.000 -0.017 0.000 1.009 211 Q CA -0.145 55.658 55.803 0.001 0.000 0.818 211 Q CB 1.189 30.013 28.738 0.144 0.000 1.239 211 Q HN 0.683 nan 8.270 nan 0.000 0.464 212 E N 1.353 121.510 120.200 -0.072 0.000 2.601 212 E HA -0.040 4.305 4.350 -0.008 0.000 0.219 212 E C 0.271 176.792 176.600 -0.132 0.000 0.964 212 E CA 0.130 56.492 56.400 -0.064 0.000 1.050 212 E CB 0.717 30.384 29.700 -0.055 0.000 1.068 212 E HN 0.498 nan 8.360 nan 0.000 0.496 213 Q N -0.427 119.180 119.800 -0.321 0.000 2.482 213 Q HA -0.041 4.294 4.340 -0.008 0.000 0.209 213 Q C 0.259 175.973 176.000 -0.477 0.000 0.961 213 Q CA 0.857 56.396 55.803 -0.441 0.000 0.945 213 Q CB -0.238 28.152 28.738 -0.580 0.000 1.012 213 Q HN 0.343 nan 8.270 nan 0.000 0.515 214 Y N 0.207 120.523 120.300 0.027 0.000 2.531 214 Y HA 0.301 4.846 4.550 -0.008 0.000 0.249 214 Y C 0.004 175.948 175.900 0.073 0.000 1.168 214 Y CA -0.953 57.171 58.100 0.040 0.000 1.226 214 Y CB 0.247 38.724 38.460 0.028 0.000 1.177 214 Y HN -0.108 nan 8.280 nan 0.000 0.527 215 K N 2.604 123.091 120.400 0.145 0.000 2.414 215 K HA 0.041 4.356 4.320 -0.008 0.000 0.272 215 K C -1.537 175.136 176.600 0.123 0.000 0.993 215 K CA -0.863 55.505 56.287 0.136 0.000 0.964 215 K CB 0.357 32.903 32.500 0.076 0.000 0.925 215 K HN 0.022 nan 8.250 nan 0.000 0.487 216 P HA 0.061 nan 4.420 nan 0.000 0.262 216 P C 0.594 178.026 177.300 0.221 0.000 1.304 216 P CA 0.381 63.581 63.100 0.166 0.000 0.859 216 P CB 0.333 32.120 31.700 0.144 0.000 1.310 217 L N -0.761 120.607 121.223 0.241 0.000 2.291 217 L HA 0.158 4.493 4.340 -0.008 0.000 0.214 217 L C 1.192 178.311 176.870 0.415 0.000 1.120 217 L CA 0.627 55.670 54.840 0.338 0.000 0.799 217 L CB -0.232 42.008 42.059 0.302 0.000 0.925 217 L HN 0.023 nan 8.230 nan 0.000 0.446 218 A N -0.229 122.789 122.820 0.329 0.000 2.612 218 A HA 0.755 5.070 4.320 -0.008 0.000 0.293 218 A C -1.263 176.510 177.584 0.314 0.000 1.075 218 A CA -0.389 51.831 52.037 0.304 0.000 0.680 218 A CB 1.547 20.670 19.000 0.205 0.000 1.279 218 A HN 0.009 nan 8.150 nan 0.000 0.411 219 I N 1.281 122.039 120.570 0.313 0.000 2.563 219 I HA 0.427 4.592 4.170 -0.008 0.000 0.285 219 I C 0.364 176.296 176.117 -0.309 0.000 1.123 219 I CA -0.457 60.903 61.300 0.100 0.000 1.059 219 I CB 2.210 40.276 38.000 0.110 0.000 1.229 219 I HN 0.829 nan 8.210 nan 0.000 0.442 220 G N 6.202 114.681 108.800 -0.535 0.000 2.350 220 G HA2 0.509 4.465 3.960 -0.008 0.000 0.306 220 G HA3 0.509 4.465 3.960 -0.008 0.000 0.306 220 G C 0.381 174.995 174.900 -0.476 0.000 1.094 220 G CA -0.291 44.114 45.100 -1.159 0.000 0.953 220 G HN 0.661 nan 8.290 nan 0.000 0.420 221 L N 1.749 122.734 121.223 -0.395 0.000 2.592 221 L HA 0.133 4.468 4.340 -0.008 0.000 0.227 221 L C 0.783 177.605 176.870 -0.080 0.000 1.127 221 L CA -0.128 54.616 54.840 -0.160 0.000 0.884 221 L CB 0.294 42.300 42.059 -0.089 0.000 1.065 221 L HN 0.356 nan 8.230 nan 0.000 0.457 222 D N 0.640 120.995 120.400 -0.076 0.000 2.498 222 D HA -0.007 4.628 4.640 -0.008 0.000 0.229 222 D C 1.109 177.436 176.300 0.045 0.000 1.188 222 D CA 0.026 54.041 54.000 0.026 0.000 1.028 222 D CB 0.623 41.468 40.800 0.074 0.000 1.087 222 D HN 0.121 nan 8.370 nan 0.000 0.510 223 S N 2.269 117.996 115.700 0.045 0.000 2.710 223 S HA 0.043 4.508 4.470 -0.008 0.000 0.224 223 S C 0.694 175.352 174.600 0.096 0.000 0.948 223 S CA -0.579 57.651 58.200 0.050 0.000 0.949 223 S CB -0.289 62.928 63.200 0.028 0.000 0.778 223 S HN 0.580 nan 8.310 nan 0.000 0.498 224 R N -1.418 119.178 120.500 0.161 0.000 3.532 224 R HA -0.176 4.159 4.340 -0.008 0.000 0.284 224 R C 1.137 177.578 176.300 0.235 0.000 1.140 224 R CA 0.531 56.803 56.100 0.287 0.000 0.768 224 R CB -3.228 27.223 30.300 0.251 0.000 1.252 224 R HN 0.564 nan 8.270 nan 0.000 0.454 225 C N -0.305 119.090 119.300 0.158 0.000 2.376 225 C HA -0.189 4.266 4.460 -0.008 0.000 0.275 225 C C 2.506 177.584 174.990 0.147 0.000 1.200 225 C CA 1.512 60.606 59.018 0.128 0.000 1.756 225 C CB -0.783 27.011 27.740 0.091 0.000 2.050 225 C HN 0.680 nan 8.230 nan 0.000 0.460 226 V N -0.446 119.510 119.914 0.070 0.000 2.913 226 V HA -0.091 4.024 4.120 -0.008 0.000 0.260 226 V C 1.511 177.591 176.094 -0.025 0.000 1.098 226 V CA 1.746 64.073 62.300 0.044 0.000 1.121 226 V CB -0.726 30.969 31.823 -0.212 0.000 0.714 226 V HN 0.756 nan 8.190 nan 0.000 0.487 227 Y N 0.396 120.752 120.300 0.092 0.000 2.461 227 Y HA 0.494 5.038 4.550 -0.010 0.000 0.277 227 Y C 1.744 177.632 175.900 -0.019 0.000 1.182 227 Y CA 0.269 58.377 58.100 0.014 0.000 1.276 227 Y CB 0.087 38.548 38.460 0.002 0.000 1.087 227 Y HN 0.302 nan 8.280 nan 0.000 0.519 228 G N -0.666 108.206 108.800 0.121 0.000 2.141 228 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.231 228 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.231 228 G C 1.004 175.944 174.900 0.067 0.000 0.984 228 G CA 0.079 45.207 45.100 0.047 0.000 0.660 228 G HN 0.648 nan 8.290 nan 0.000 0.525 229 G N -0.410 108.455 108.800 0.107 0.000 2.558 229 G HA2 0.593 4.548 3.960 -0.008 0.000 0.218 229 G HA3 0.593 4.548 3.960 -0.008 0.000 0.218 229 G C 0.467 175.408 174.900 0.068 0.000 1.567 229 G CA 0.585 45.734 45.100 0.082 0.000 0.950 229 G HN 0.666 nan 8.290 nan 0.000 0.517 230 R N -1.893 118.651 120.500 0.074 0.000 2.690 230 R HA 0.411 4.746 4.340 -0.008 0.000 0.269 230 R C -2.192 174.141 176.300 0.055 0.000 1.037 230 R CA -0.816 55.318 56.100 0.056 0.000 0.877 230 R CB 1.488 31.808 30.300 0.034 0.000 1.255 230 R HN 0.274 nan 8.270 nan 0.000 0.467 231 L N 1.434 122.681 121.223 0.040 0.000 2.294 231 L HA 0.486 4.821 4.340 -0.008 0.000 0.283 231 L C -1.012 175.866 176.870 0.014 0.000 1.015 231 L CA 0.150 55.007 54.840 0.029 0.000 0.831 231 L CB 1.682 43.752 42.059 0.019 0.000 1.217 231 L HN 0.584 nan 8.230 nan 0.000 0.420 232 S N 3.239 118.945 115.700 0.009 0.000 2.593 232 S HA 0.961 5.426 4.470 -0.008 0.000 0.297 232 S C -0.458 174.139 174.600 -0.005 0.000 1.112 232 S CA -0.436 57.762 58.200 -0.003 0.000 1.043 232 S CB 1.774 64.966 63.200 -0.012 0.000 1.054 232 S HN 0.842 nan 8.310 nan 0.000 0.516 233 A N 0.900 123.714 122.820 -0.011 0.000 2.475 233 A HA 0.857 5.172 4.320 -0.008 0.000 0.301 233 A C -0.874 176.696 177.584 -0.023 0.000 1.059 233 A CA -0.806 51.229 52.037 -0.002 0.000 0.710 233 A CB 1.289 20.291 19.000 0.004 0.000 1.288 233 A HN 1.040 nan 8.150 nan 0.000 0.408 234 A N 1.015 123.832 122.820 -0.005 0.000 2.304 234 A HA 0.660 4.975 4.320 -0.008 0.000 0.323 234 A C -0.590 176.905 177.584 -0.148 0.000 1.195 234 A CA -0.414 51.569 52.037 -0.089 0.000 0.826 234 A CB 0.634 19.658 19.000 0.039 0.000 1.184 234 A HN 1.233 nan 8.150 nan 0.000 0.496 235 V N 2.674 122.380 119.914 -0.346 0.000 2.398 235 V HA 0.545 4.660 4.120 -0.008 0.000 0.286 235 V C -0.890 174.839 176.094 -0.608 0.000 1.026 235 V CA -0.178 61.949 62.300 -0.289 0.000 0.868 235 V CB 0.706 32.430 31.823 -0.164 0.000 0.982 235 V HN 0.712 nan 8.190 nan 0.000 0.443 236 F N 5.563 125.419 119.950 -0.157 0.000 2.532 236 F HA 0.610 5.132 4.527 -0.008 0.000 0.321 236 F C -2.087 173.476 175.800 -0.395 0.000 1.089 236 F CA -2.486 55.326 58.000 -0.313 0.000 0.926 236 F CB 2.369 41.068 39.000 -0.502 0.000 1.168 236 F HN 0.308 nan 8.300 nan 0.000 0.459 237 P HA 0.313 nan 4.420 nan 0.000 0.272 237 P C 0.419 177.705 177.300 -0.022 0.000 1.230 237 P CA 0.650 63.809 63.100 0.098 0.000 0.788 237 P CB 1.521 33.355 31.700 0.223 0.000 0.949 238 G N 0.880 109.682 108.800 0.004 0.000 2.784 238 G HA2 -0.071 3.884 3.960 -0.008 0.000 0.204 238 G HA3 -0.071 3.884 3.960 -0.008 0.000 0.204 238 G C 0.674 175.441 174.900 -0.222 0.000 1.300 238 G CA 0.352 45.400 45.100 -0.088 0.000 0.863 238 G HN 1.110 nan 8.290 nan 0.000 0.541 239 G N -0.801 107.611 108.800 -0.646 0.000 2.142 239 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.225 239 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.225 239 G C 0.459 175.098 174.900 -0.435 0.000 1.015 239 G CA 0.695 45.281 45.100 -0.858 0.000 0.716 239 G HN 1.602 nan 8.290 nan 0.000 0.508 240 C N 1.354 120.445 119.300 -0.349 0.000 2.593 240 C HA 0.567 5.022 4.460 -0.008 0.000 0.409 240 C C 1.001 175.887 174.990 -0.175 0.000 1.304 240 C CA -0.856 58.044 59.018 -0.195 0.000 2.007 240 C CB -0.039 27.618 27.740 -0.138 0.000 2.614 240 C HN 0.403 nan 8.230 nan 0.000 0.585 241 I N 4.599 125.102 120.570 -0.112 0.000 2.315 241 I HA 0.411 4.576 4.170 -0.008 0.000 0.291 241 I C 0.191 176.274 176.117 -0.057 0.000 1.006 241 I CA -0.118 61.133 61.300 -0.081 0.000 1.265 241 I CB 0.306 38.270 38.000 -0.061 0.000 1.387 241 I HN 0.520 nan 8.210 nan 0.000 0.475 242 I N 5.952 126.494 120.570 -0.046 0.000 2.406 242 I HA 0.363 4.528 4.170 -0.008 0.000 0.290 242 I C 0.120 176.227 176.117 -0.017 0.000 0.999 242 I CA -0.199 61.084 61.300 -0.028 0.000 1.124 242 I CB 2.038 40.026 38.000 -0.022 0.000 1.289 242 I HN 0.676 nan 8.210 nan 0.000 0.441 243 S N 5.720 121.413 115.700 -0.011 0.000 2.661 243 S HA 0.902 5.367 4.470 -0.008 0.000 0.285 243 S C -0.710 173.891 174.600 0.003 0.000 1.138 243 S CA -0.680 57.518 58.200 -0.003 0.000 0.855 243 S CB 2.262 65.461 63.200 -0.002 0.000 1.136 243 S HN 0.516 nan 8.310 nan 0.000 0.484 244 V N -3.385 116.534 119.914 0.009 0.000 3.130 244 V HA 0.791 4.906 4.120 -0.008 0.000 0.310 244 V C -3.306 172.802 176.094 0.023 0.000 1.158 244 V CA -2.947 59.361 62.300 0.014 0.000 1.029 244 V CB 0.815 32.645 31.823 0.013 0.000 1.057 244 V HN 0.725 nan 8.190 nan 0.000 0.436 245 P HA 0.285 nan 4.420 nan 0.000 0.266 245 P C 0.346 177.681 177.300 0.059 0.000 1.195 245 P CA 0.922 64.044 63.100 0.038 0.000 0.768 245 P CB 0.428 32.149 31.700 0.034 0.000 0.838 246 G N 1.510 110.354 108.800 0.073 0.000 2.563 246 G HA2 0.183 4.138 3.960 -0.008 0.000 0.283 246 G HA3 0.183 4.138 3.960 -0.008 0.000 0.283 246 G C -1.267 173.737 174.900 0.174 0.000 1.309 246 G CA -0.498 44.670 45.100 0.114 0.000 1.022 246 G HN 0.454 nan 8.290 nan 0.000 0.501 247 W N 1.238 122.530 121.300 -0.014 0.000 2.303 247 W HA 0.186 4.845 4.660 -0.002 0.000 0.318 247 W C 1.157 177.667 176.519 -0.014 0.000 1.362 247 W CA -1.148 56.184 57.345 -0.023 0.000 1.234 247 W CB 0.381 29.815 29.460 -0.043 0.000 1.248 247 W HN 0.579 nan 8.180 nan 0.000 0.546 248 N N 3.861 122.451 118.700 -0.183 0.000 2.461 248 N HA 0.246 4.981 4.740 -0.008 0.000 0.188 248 N C 0.625 175.747 175.510 -0.647 0.000 1.134 248 N CA 0.821 53.684 53.050 -0.311 0.000 0.878 248 N CB 0.049 38.451 38.487 -0.142 0.000 0.972 248 N HN 0.693 nan 8.380 nan 0.000 0.456 249 G N 0.000 107.884 108.800 -1.527 0.000 5.446 249 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 249 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 249 G CA 0.000 44.125 45.100 -1.625 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925