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 1sb3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNILRLTLN GRAREDLVPD NMLLLDYLRE TVGLTGTKQG CDGGECGACT DATA SEQUENCE VLVDDRPRLA CSTLAHQVAG KKVETVESLA TQGTLSKLQA AFHEKLGTQC DATA SEQUENCE GFCTPGMIMA SEALLRKNPS PSRDEIKAAL AGNLCRCTGY VKIIKSVETA DATA SEQUENCE AAARLCEEGA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 2.881 123.290 120.400 0.015 0.000 2.130 2 K HA 0.583 4.903 4.320 0.000 0.000 0.268 2 K C -0.991 175.628 176.600 0.031 0.000 0.983 2 K CA -0.793 55.521 56.287 0.045 0.000 0.893 2 K CB 1.315 33.848 32.500 0.054 0.000 1.066 2 K HN 0.555 nan 8.250 nan 0.000 0.450 3 N N 1.748 120.490 118.700 0.071 0.000 2.357 3 N HA 0.365 5.105 4.740 0.000 0.000 0.284 3 N C -0.578 175.051 175.510 0.199 0.000 1.236 3 N CA -0.665 52.418 53.050 0.055 0.000 0.774 3 N CB 1.669 40.088 38.487 -0.114 0.000 1.534 3 N HN 0.363 nan 8.380 nan 0.000 0.478 4 I N 1.468 122.115 120.570 0.128 0.000 2.618 4 I HA -0.005 4.165 4.170 0.000 0.000 0.284 4 I C -0.052 176.143 176.117 0.131 0.000 1.146 4 I CA 0.121 61.484 61.300 0.105 0.000 1.425 4 I CB 0.274 38.306 38.000 0.053 0.000 1.383 4 I HN 0.200 nan 8.210 nan 0.000 0.562 5 L N 8.145 129.371 121.223 0.005 0.000 2.349 5 L HA 0.513 4.853 4.340 0.000 0.000 0.278 5 L C -0.721 176.093 176.870 -0.094 0.000 0.996 5 L CA -0.200 54.557 54.840 -0.139 0.000 0.825 5 L CB 1.146 42.920 42.059 -0.475 0.000 1.243 5 L HN 0.483 nan 8.230 nan 0.000 0.412 6 R N 6.039 126.499 120.500 -0.065 0.000 2.534 6 R HA 0.879 5.219 4.340 0.000 0.000 0.301 6 R C -1.363 174.909 176.300 -0.047 0.000 0.961 6 R CA -0.737 55.341 56.100 -0.037 0.000 0.871 6 R CB 1.873 32.166 30.300 -0.012 0.000 1.170 6 R HN 0.731 nan 8.270 nan 0.000 0.446 7 L N -2.036 119.169 121.223 -0.031 0.000 2.933 7 L HA 0.620 4.960 4.340 0.000 0.000 0.271 7 L C -1.044 175.826 176.870 0.000 0.000 1.071 7 L CA -0.895 53.929 54.840 -0.025 0.000 0.938 7 L CB 2.234 44.263 42.059 -0.051 0.000 1.534 7 L HN 0.264 nan 8.230 nan 0.000 0.396 8 T N 2.344 116.900 114.554 0.003 0.000 2.770 8 T HA 0.720 5.070 4.350 0.000 0.000 0.283 8 T C -1.152 173.559 174.700 0.019 0.000 0.988 8 T CA -0.130 61.977 62.100 0.011 0.000 0.957 8 T CB 1.241 70.112 68.868 0.004 0.000 0.930 8 T HN 0.636 nan 8.240 nan 0.000 0.443 9 L N 4.489 125.729 121.223 0.028 0.000 2.349 9 L HA 0.544 4.884 4.340 0.000 0.000 0.278 9 L C -0.077 176.801 176.870 0.013 0.000 0.996 9 L CA -0.109 54.752 54.840 0.034 0.000 0.825 9 L CB 0.819 42.920 42.059 0.069 0.000 1.243 9 L HN 0.566 nan 8.230 nan 0.000 0.412 10 N N 4.314 123.017 118.700 0.004 0.000 2.716 10 N HA -0.213 4.527 4.740 0.000 0.000 0.250 10 N C 0.994 176.500 175.510 -0.005 0.000 1.033 10 N CA 1.452 54.498 53.050 -0.006 0.000 0.727 10 N CB -1.235 37.244 38.487 -0.014 0.000 0.950 10 N HN 1.263 nan 8.380 nan 0.000 0.541 11 G N -1.575 107.224 108.800 -0.002 0.000 2.179 11 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 11 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 11 G C 0.061 174.961 174.900 0.000 0.000 0.977 11 G CA 0.581 45.680 45.100 -0.002 0.000 0.641 11 G HN 0.598 nan 8.290 nan 0.000 0.533 12 R N 0.169 120.670 120.500 0.003 0.000 2.637 12 R HA 0.717 5.057 4.340 0.000 0.000 0.291 12 R C 0.265 176.572 176.300 0.011 0.000 0.963 12 R CA -0.208 55.894 56.100 0.004 0.000 0.901 12 R CB 1.754 32.055 30.300 0.001 0.000 1.160 12 R HN 0.498 nan 8.270 nan 0.000 0.457 13 A N 3.157 125.983 122.820 0.009 0.000 2.450 13 A HA 0.295 4.615 4.320 0.000 0.000 0.255 13 A C -0.186 177.410 177.584 0.020 0.000 1.096 13 A CA -0.172 51.873 52.037 0.012 0.000 0.778 13 A CB 0.317 19.322 19.000 0.008 0.000 1.031 13 A HN 0.500 nan 8.150 nan 0.000 0.494 14 R N 1.469 121.986 120.500 0.029 0.000 2.670 14 R HA 0.556 4.896 4.340 0.000 0.000 0.289 14 R C -0.978 175.342 176.300 0.033 0.000 0.965 14 R CA -0.459 55.670 56.100 0.048 0.000 0.899 14 R CB 1.871 32.232 30.300 0.101 0.000 1.173 14 R HN 0.886 nan 8.270 nan 0.000 0.456 15 E N 2.059 122.281 120.200 0.037 0.000 2.528 15 E HA 0.208 4.558 4.350 0.000 0.000 0.277 15 E C -1.433 175.190 176.600 0.037 0.000 0.980 15 E CA -0.252 56.162 56.400 0.024 0.000 0.796 15 E CB 0.867 30.578 29.700 0.018 0.000 1.427 15 E HN 0.416 nan 8.360 nan 0.000 0.394 16 D N 2.916 123.340 120.400 0.041 0.000 2.490 16 D HA 0.328 4.968 4.640 0.000 0.000 0.232 16 D C -0.303 176.026 176.300 0.048 0.000 1.053 16 D CA -0.597 53.442 54.000 0.064 0.000 0.914 16 D CB 1.991 42.880 40.800 0.148 0.000 1.431 16 D HN 0.359 nan 8.370 nan 0.000 0.483 17 L N 1.590 122.851 121.223 0.062 0.000 2.261 17 L HA 0.314 4.654 4.340 0.000 0.000 0.289 17 L C -0.720 176.202 176.870 0.087 0.000 1.059 17 L CA -0.478 54.404 54.840 0.070 0.000 0.816 17 L CB 0.915 43.008 42.059 0.057 0.000 1.191 17 L HN 0.000 nan 8.230 nan 0.000 0.431 18 V N 5.504 125.482 119.914 0.107 0.000 2.604 18 V HA 0.396 4.516 4.120 0.000 0.000 0.305 18 V C -2.234 173.996 176.094 0.226 0.000 1.043 18 V CA -2.108 60.259 62.300 0.112 0.000 0.888 18 V CB 2.015 33.770 31.823 -0.113 0.000 0.995 18 V HN 0.569 nan 8.190 nan 0.000 0.429 19 P HA 0.080 nan 4.420 nan 0.000 0.265 19 P C 0.151 177.548 177.300 0.162 0.000 1.193 19 P CA 0.200 63.373 63.100 0.120 0.000 0.765 19 P CB 0.567 32.317 31.700 0.083 0.000 0.823 20 D N 1.723 122.156 120.400 0.054 0.000 2.182 20 D HA -0.164 4.476 4.640 0.000 0.000 0.201 20 D C 1.126 177.457 176.300 0.053 0.000 0.986 20 D CA 1.450 55.432 54.000 -0.029 0.000 0.847 20 D CB -0.537 40.193 40.800 -0.117 0.000 0.942 20 D HN 0.606 nan 8.370 nan 0.000 0.467 21 N N -0.790 117.939 118.700 0.049 0.000 2.295 21 N HA 0.004 4.744 4.740 0.000 0.000 0.221 21 N C 0.266 175.810 175.510 0.058 0.000 1.129 21 N CA -0.232 52.845 53.050 0.044 0.000 0.836 21 N CB 0.141 38.644 38.487 0.027 0.000 1.040 21 N HN 0.060 nan 8.380 nan 0.000 0.494 22 M N 1.837 121.487 119.600 0.083 0.000 2.146 22 M HA 0.265 4.745 4.480 0.000 0.000 0.357 22 M C -0.704 175.631 176.300 0.059 0.000 1.261 22 M CA -0.646 54.698 55.300 0.074 0.000 1.106 22 M CB 1.045 33.700 32.600 0.090 0.000 1.612 22 M HN 0.137 nan 8.290 nan 0.000 0.470 23 L N 4.367 125.624 121.223 0.057 0.000 2.439 23 L HA 0.019 4.359 4.340 0.000 0.000 0.269 23 L C 1.140 178.050 176.870 0.067 0.000 1.179 23 L CA -0.538 54.331 54.840 0.049 0.000 0.828 23 L CB 0.557 42.643 42.059 0.044 0.000 1.106 23 L HN 0.807 nan 8.230 nan 0.000 0.467 24 L N 2.620 123.873 121.223 0.050 0.000 2.079 24 L HA -0.203 4.137 4.340 0.000 0.000 0.210 24 L C 1.936 178.876 176.870 0.118 0.000 1.081 24 L CA 1.635 56.522 54.840 0.079 0.000 0.752 24 L CB -0.486 41.596 42.059 0.037 0.000 0.896 24 L HN 0.655 nan 8.230 nan 0.000 0.433 25 L N -0.469 120.796 121.223 0.070 0.000 2.012 25 L HA -0.212 4.128 4.340 0.000 0.000 0.210 25 L C 2.004 178.905 176.870 0.051 0.000 1.073 25 L CA 2.084 56.953 54.840 0.049 0.000 0.748 25 L CB -0.998 41.082 42.059 0.034 0.000 0.891 25 L HN 0.313 nan 8.230 nan 0.000 0.431 26 D N -1.642 118.798 120.400 0.066 0.000 2.144 26 D HA -0.223 4.417 4.640 0.000 0.000 0.200 26 D C 1.998 178.339 176.300 0.069 0.000 0.978 26 D CA 1.507 55.540 54.000 0.056 0.000 0.833 26 D CB -0.387 40.448 40.800 0.058 0.000 0.961 26 D HN 0.521 nan 8.370 nan 0.000 0.470 27 Y N 1.702 121.993 120.300 -0.016 0.000 2.128 27 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 27 Y C 2.099 177.983 175.900 -0.027 0.000 1.154 27 Y CA 1.355 59.439 58.100 -0.026 0.000 1.149 27 Y CB -0.477 37.957 38.460 -0.043 0.000 0.976 27 Y HN -0.105 nan 8.280 nan 0.000 0.505 28 L N -0.203 120.966 121.223 -0.089 0.000 2.005 28 L HA -0.196 4.144 4.340 0.000 0.000 0.207 28 L C 2.696 179.463 176.870 -0.171 0.000 1.072 28 L CA 1.703 56.430 54.840 -0.187 0.000 0.744 28 L CB -0.516 41.526 42.059 -0.029 0.000 0.895 28 L HN 0.113 nan 8.230 nan 0.000 0.433 29 R N -0.320 120.126 120.500 -0.090 0.000 2.090 29 R HA -0.093 4.248 4.340 0.000 0.000 0.228 29 R C 2.019 178.273 176.300 -0.077 0.000 1.110 29 R CA 1.212 57.270 56.100 -0.070 0.000 0.973 29 R CB -0.033 30.249 30.300 -0.031 0.000 0.869 29 R HN 0.458 nan 8.270 nan 0.000 0.440 30 E N -1.120 119.035 120.200 -0.077 0.000 2.244 30 E HA 0.036 4.387 4.350 0.000 0.000 0.196 30 E C 1.570 178.114 176.600 -0.092 0.000 0.939 30 E CA 0.707 57.069 56.400 -0.062 0.000 0.884 30 E CB 0.482 30.169 29.700 -0.021 0.000 0.850 30 E HN 0.141 nan 8.360 nan 0.000 0.481 31 T N 0.575 115.035 114.554 -0.157 0.000 2.852 31 T HA -0.032 4.318 4.350 0.000 0.000 0.256 31 T C 1.986 176.532 174.700 -0.257 0.000 1.038 31 T CA 0.793 62.782 62.100 -0.187 0.000 1.141 31 T CB 0.139 68.884 68.868 -0.205 0.000 0.869 31 T HN -0.060 nan 8.240 nan 0.000 0.439 32 V N 0.323 120.000 119.914 -0.395 0.000 3.174 32 V HA 0.322 4.442 4.120 0.000 0.000 0.254 32 V C 1.948 177.934 176.094 -0.179 0.000 1.120 32 V CA 0.742 62.860 62.300 -0.303 0.000 1.114 32 V CB -0.733 30.858 31.823 -0.387 0.000 0.756 32 V HN 0.682 nan 8.190 nan 0.000 0.467 33 G N 0.949 109.654 108.800 -0.158 0.000 2.137 33 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 33 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 33 G C -0.002 174.844 174.900 -0.089 0.000 1.002 33 G CA 0.055 45.094 45.100 -0.101 0.000 0.702 33 G HN 0.462 nan 8.290 nan 0.000 0.515 34 L N 1.838 122.998 121.223 -0.105 0.000 2.302 34 L HA 0.364 4.704 4.340 0.000 0.000 0.285 34 L C 1.877 178.701 176.870 -0.075 0.000 1.090 34 L CA 0.166 54.955 54.840 -0.086 0.000 0.866 34 L CB 0.871 42.875 42.059 -0.091 0.000 1.244 34 L HN 0.354 nan 8.230 nan 0.000 0.435 35 T N -2.618 111.898 114.554 -0.064 0.000 3.148 35 T HA -0.012 4.338 4.350 0.000 0.000 0.253 35 T C 1.779 176.431 174.700 -0.081 0.000 1.134 35 T CA 0.480 62.545 62.100 -0.059 0.000 1.051 35 T CB 0.250 69.095 68.868 -0.038 0.000 0.959 35 T HN 0.617 nan 8.240 nan 0.000 0.525 36 G N 1.769 110.515 108.800 -0.089 0.000 2.418 36 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 36 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 36 G C 0.775 175.585 174.900 -0.150 0.000 1.158 36 G CA 0.535 45.565 45.100 -0.116 0.000 0.771 36 G HN 0.539 nan 8.290 nan 0.000 0.545 37 T N 2.618 117.101 114.554 -0.118 0.000 2.799 37 T HA 0.359 4.709 4.350 0.000 0.000 0.296 37 T C 0.106 174.726 174.700 -0.134 0.000 0.947 37 T CA 0.009 62.039 62.100 -0.116 0.000 1.141 37 T CB 1.120 69.947 68.868 -0.068 0.000 0.891 37 T HN 0.028 nan 8.240 nan 0.000 0.533 38 K N 2.695 122.976 120.400 -0.199 0.000 2.211 38 K HA 0.412 4.732 4.320 0.000 0.000 0.237 38 K C -0.131 176.447 176.600 -0.036 0.000 1.002 38 K CA -0.835 55.323 56.287 -0.214 0.000 0.885 38 K CB 1.330 33.394 32.500 -0.726 0.000 1.136 38 K HN 0.560 nan 8.250 nan 0.000 0.448 39 Q N 0.039 119.903 119.800 0.107 0.000 2.357 39 Q HA 0.420 4.760 4.340 0.000 0.000 0.266 39 Q C 0.035 176.185 176.000 0.249 0.000 1.021 39 Q CA -0.342 55.544 55.803 0.137 0.000 0.784 39 Q CB 1.016 29.818 28.738 0.106 0.000 1.243 39 Q HN 0.875 nan 8.270 nan 0.000 0.465 40 G N 2.041 110.969 108.800 0.214 0.000 3.192 40 G HA2 0.200 4.160 3.960 0.000 0.000 0.239 40 G HA3 0.200 4.160 3.960 0.000 0.000 0.239 40 G C 0.064 175.029 174.900 0.109 0.000 1.084 40 G CA 0.531 45.767 45.100 0.227 0.000 0.784 40 G HN 0.737 nan 8.290 nan 0.000 0.540 41 C N -2.297 117.053 119.300 0.084 0.000 3.316 41 C HA 0.632 5.092 4.460 0.000 0.000 0.360 41 C C -0.197 174.820 174.990 0.044 0.000 1.560 41 C CA -0.679 58.371 59.018 0.054 0.000 1.229 41 C CB 1.342 29.113 27.740 0.052 0.000 1.823 41 C HN -0.012 nan 8.230 nan 0.000 0.440 42 D N 0.620 121.040 120.400 0.034 0.000 2.328 42 D HA 0.408 5.049 4.640 0.000 0.000 0.221 42 D C 0.783 177.100 176.300 0.028 0.000 1.072 42 D CA 1.500 55.517 54.000 0.029 0.000 0.850 42 D CB 0.456 41.269 40.800 0.022 0.000 0.922 42 D HN 1.356 nan 8.370 nan 0.000 0.516 43 G N -0.788 108.030 108.800 0.031 0.000 2.046 43 G HA2 0.354 4.314 3.960 0.000 0.000 0.180 43 G HA3 0.354 4.314 3.960 0.000 0.000 0.180 43 G C 0.654 175.570 174.900 0.026 0.000 1.990 43 G CA -0.078 45.039 45.100 0.027 0.000 0.997 43 G HN 0.244 nan 8.290 nan 0.000 0.592 44 G N 0.845 109.662 108.800 0.028 0.000 2.168 44 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 44 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 44 G C 0.760 175.677 174.900 0.029 0.000 0.977 44 G CA 1.259 46.375 45.100 0.026 0.000 0.659 44 G HN 0.896 nan 8.290 nan 0.000 0.533 45 E N -1.126 119.095 120.200 0.034 0.000 2.415 45 E HA 0.204 4.554 4.350 0.000 0.000 0.197 45 E C 2.302 178.931 176.600 0.048 0.000 1.007 45 E CA 0.832 57.254 56.400 0.038 0.000 0.890 45 E CB 0.121 29.843 29.700 0.036 0.000 0.891 45 E HN 0.949 nan 8.360 nan 0.000 0.496 46 C N -2.629 116.704 119.300 0.055 0.000 3.545 46 C HA 0.610 5.070 4.460 0.000 0.000 0.368 46 C C 1.804 176.837 174.990 0.071 0.000 1.400 46 C CA 0.181 59.242 59.018 0.072 0.000 1.848 46 C CB 0.019 27.811 27.740 0.087 0.000 2.576 46 C HN 0.428 nan 8.230 nan 0.000 0.683 47 G N 1.218 110.049 108.800 0.052 0.000 2.189 47 G HA2 -0.159 3.801 3.960 0.000 0.000 0.267 47 G HA3 -0.159 3.801 3.960 0.000 0.000 0.267 47 G C 1.221 176.136 174.900 0.026 0.000 0.975 47 G CA 0.818 45.942 45.100 0.039 0.000 0.644 47 G HN 1.541 nan 8.290 nan 0.000 0.537 48 A N -0.192 122.649 122.820 0.035 0.000 2.067 48 A HA 0.132 4.452 4.320 0.000 0.000 0.219 48 A C 2.464 180.015 177.584 -0.055 0.000 1.158 48 A CA 2.338 54.370 52.037 -0.008 0.000 0.661 48 A CB -0.816 18.209 19.000 0.041 0.000 0.801 48 A HN 1.834 nan 8.150 nan 0.000 0.452 49 C N -1.570 117.718 119.300 -0.020 0.000 2.614 49 C HA 0.365 4.825 4.460 0.000 0.000 0.299 49 C C 0.757 175.733 174.990 -0.023 0.000 1.293 49 C CA -0.480 58.522 59.018 -0.026 0.000 1.713 49 C CB -2.222 25.518 27.740 -0.000 0.000 1.890 49 C HN 0.315 nan 8.230 nan 0.000 0.602 50 T N 2.831 117.370 114.554 -0.025 0.000 2.853 50 T HA 0.419 4.769 4.350 0.000 0.000 0.298 50 T C 0.397 175.079 174.700 -0.030 0.000 0.978 50 T CA 0.692 62.780 62.100 -0.020 0.000 1.152 50 T CB 0.691 69.550 68.868 -0.015 0.000 0.914 50 T HN 0.841 nan 8.240 nan 0.000 0.539 51 V N 1.796 121.698 119.914 -0.019 0.000 3.156 51 V HA 0.744 4.864 4.120 0.000 0.000 0.311 51 V C -0.864 175.222 176.094 -0.014 0.000 1.208 51 V CA -1.393 60.894 62.300 -0.021 0.000 1.063 51 V CB 1.701 33.517 31.823 -0.011 0.000 1.098 51 V HN 0.708 nan 8.190 nan 0.000 0.452 52 L N 1.131 122.345 121.223 -0.014 0.000 2.317 52 L HA 0.750 5.090 4.340 0.000 0.000 0.281 52 L C -0.952 175.915 176.870 -0.005 0.000 1.024 52 L CA -0.827 54.008 54.840 -0.009 0.000 0.810 52 L CB 1.883 43.935 42.059 -0.011 0.000 1.240 52 L HN 0.512 nan 8.230 nan 0.000 0.427 53 V N 1.963 121.875 119.914 -0.004 0.000 2.409 53 V HA 0.229 4.349 4.120 0.000 0.000 0.290 53 V C -0.675 175.416 176.094 -0.004 0.000 1.017 53 V CA -0.561 61.737 62.300 -0.004 0.000 0.841 53 V CB 1.341 33.161 31.823 -0.005 0.000 1.003 53 V HN 0.817 nan 8.190 nan 0.000 0.426 54 D N 4.097 124.495 120.400 -0.004 0.000 2.697 54 D HA -0.181 4.459 4.640 0.000 0.000 0.238 54 D C 0.690 176.989 176.300 -0.002 0.000 1.152 54 D CA 1.408 55.406 54.000 -0.003 0.000 0.666 54 D CB -0.632 40.166 40.800 -0.003 0.000 1.037 54 D HN 0.944 nan 8.370 nan 0.000 0.423 55 D N -2.688 117.710 120.400 -0.002 0.000 2.837 55 D HA -0.216 4.424 4.640 0.000 0.000 0.195 55 D C 0.335 176.634 176.300 -0.001 0.000 1.033 55 D CA 1.111 55.111 54.000 -0.002 0.000 1.021 55 D CB -0.320 40.480 40.800 -0.000 0.000 1.101 55 D HN 0.378 nan 8.370 nan 0.000 0.431 56 R N 0.619 121.119 120.500 -0.001 0.000 2.604 56 R HA 0.480 4.820 4.340 0.000 0.000 0.287 56 R C -2.232 174.068 176.300 -0.001 0.000 0.970 56 R CA -1.789 54.310 56.100 -0.000 0.000 0.946 56 R CB 0.557 30.857 30.300 0.000 0.000 1.127 56 R HN 0.049 nan 8.270 nan 0.000 0.473 57 P HA 0.208 nan 4.420 nan 0.000 0.271 57 P C -0.615 176.685 177.300 0.000 0.000 1.216 57 P CA -0.301 62.799 63.100 -0.001 0.000 0.776 57 P CB 0.956 32.657 31.700 0.002 0.000 0.881 58 R N 2.619 123.119 120.500 -0.001 0.000 2.584 58 R HA 0.437 4.777 4.340 0.000 0.000 0.276 58 R C -1.141 175.161 176.300 0.003 0.000 1.046 58 R CA -0.631 55.470 56.100 0.002 0.000 0.906 58 R CB 0.760 31.060 30.300 0.000 0.000 1.215 58 R HN 0.337 nan 8.270 nan 0.000 0.449 59 L N 4.819 126.046 121.223 0.006 0.000 2.325 59 L HA 0.334 4.674 4.340 0.000 0.000 0.284 59 L C 1.239 178.115 176.870 0.011 0.000 1.089 59 L CA -0.096 54.749 54.840 0.009 0.000 0.836 59 L CB 1.395 43.462 42.059 0.013 0.000 1.184 59 L HN 0.974 nan 8.230 nan 0.000 0.444 60 A N 2.774 125.600 122.820 0.010 0.000 2.019 60 A HA -0.188 4.132 4.320 0.000 0.000 0.219 60 A C 2.197 179.795 177.584 0.023 0.000 1.164 60 A CA 1.673 53.720 52.037 0.018 0.000 0.644 60 A CB -0.677 18.334 19.000 0.018 0.000 0.805 60 A HN 0.982 nan 8.150 nan 0.000 0.449 61 C N -2.101 117.212 119.300 0.022 0.000 2.456 61 C HA 0.216 4.676 4.460 0.000 0.000 0.279 61 C C 1.545 176.550 174.990 0.024 0.000 1.427 61 C CA 0.680 59.714 59.018 0.027 0.000 1.778 61 C CB -1.093 26.665 27.740 0.029 0.000 1.842 61 C HN 0.333 nan 8.230 nan 0.000 0.531 62 S N 0.646 116.359 115.700 0.020 0.000 2.581 62 S HA 0.298 4.768 4.470 0.000 0.000 0.245 62 S C -0.273 174.336 174.600 0.015 0.000 1.115 62 S CA -0.034 58.177 58.200 0.018 0.000 1.093 62 S CB 0.184 63.394 63.200 0.016 0.000 0.853 62 S HN 0.726 nan 8.310 nan 0.000 0.479 63 T N 1.962 116.525 114.554 0.015 0.000 2.991 63 T HA 0.412 4.762 4.350 0.000 0.000 0.303 63 T C -0.455 174.251 174.700 0.011 0.000 1.015 63 T CA -0.521 61.585 62.100 0.010 0.000 1.007 63 T CB 1.293 70.165 68.868 0.006 0.000 1.034 63 T HN 0.164 nan 8.240 nan 0.000 0.446 64 L N 2.531 123.761 121.223 0.012 0.000 2.380 64 L HA 0.347 4.687 4.340 0.000 0.000 0.273 64 L C 1.872 178.732 176.870 -0.016 0.000 1.138 64 L CA -0.506 54.344 54.840 0.017 0.000 0.832 64 L CB 0.710 42.791 42.059 0.037 0.000 1.124 64 L HN 0.922 nan 8.230 nan 0.000 0.454 65 A N 2.092 124.879 122.820 -0.055 0.000 1.948 65 A HA -0.255 4.065 4.320 0.000 0.000 0.220 65 A C 1.927 179.350 177.584 -0.269 0.000 1.177 65 A CA 1.777 53.687 52.037 -0.212 0.000 0.636 65 A CB -0.805 17.978 19.000 -0.361 0.000 0.815 65 A HN 0.916 nan 8.150 nan 0.000 0.449 66 H N -0.676 118.318 119.070 -0.127 0.000 2.545 66 H HA -0.020 4.536 4.556 0.000 0.000 0.282 66 H C 1.992 177.273 175.328 -0.078 0.000 1.020 66 H CA 1.312 57.296 56.048 -0.107 0.000 1.243 66 H CB 0.039 29.756 29.762 -0.075 0.000 1.377 66 H HN 0.640 nan 8.280 nan 0.000 0.581 67 Q N 0.162 119.973 119.800 0.020 0.000 2.435 67 Q HA -0.023 4.317 4.340 0.000 0.000 0.207 67 Q C 1.306 177.294 176.000 -0.021 0.000 0.956 67 Q CA 0.929 56.736 55.803 0.006 0.000 0.917 67 Q CB 0.593 29.334 28.738 0.005 0.000 0.997 67 Q HN 0.447 nan 8.270 nan 0.000 0.497 68 V N -2.951 116.928 119.914 -0.058 0.000 3.342 68 V HA 0.453 4.573 4.120 0.000 0.000 0.322 68 V C 0.564 176.616 176.094 -0.070 0.000 1.370 68 V CA -0.378 61.886 62.300 -0.060 0.000 1.170 68 V CB -0.583 31.200 31.823 -0.066 0.000 1.101 68 V HN 0.077 nan 8.190 nan 0.000 0.442 69 A N 0.975 123.758 122.820 -0.062 0.000 2.567 69 A HA 0.459 4.779 4.320 0.000 0.000 0.240 69 A C 1.721 179.287 177.584 -0.030 0.000 1.053 69 A CA 0.880 52.886 52.037 -0.051 0.000 0.755 69 A CB -0.807 18.188 19.000 -0.008 0.000 0.978 69 A HN 2.097 nan 8.150 nan 0.000 0.507 70 G N 1.803 110.586 108.800 -0.029 0.000 2.155 70 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 70 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 70 G C 0.262 175.154 174.900 -0.015 0.000 0.983 70 G CA 1.117 46.207 45.100 -0.017 0.000 0.676 70 G HN 0.894 nan 8.290 nan 0.000 0.528 71 K N -0.469 119.920 120.400 -0.020 0.000 2.245 71 K HA 0.584 4.904 4.320 0.000 0.000 0.234 71 K C 0.091 176.685 176.600 -0.010 0.000 1.021 71 K CA -0.884 55.395 56.287 -0.014 0.000 0.898 71 K CB 1.356 33.847 32.500 -0.016 0.000 1.163 71 K HN 0.067 nan 8.250 nan 0.000 0.459 72 K N 1.831 122.227 120.400 -0.006 0.000 2.253 72 K HA 0.255 4.575 4.320 0.000 0.000 0.277 72 K C -1.265 175.334 176.600 -0.001 0.000 1.053 72 K CA -0.425 55.861 56.287 -0.002 0.000 0.892 72 K CB 0.868 33.367 32.500 -0.002 0.000 1.102 72 K HN 0.267 nan 8.250 nan 0.000 0.469 73 V N 4.133 124.050 119.914 0.005 0.000 2.513 73 V HA 0.368 4.488 4.120 0.000 0.000 0.299 73 V C -0.646 175.452 176.094 0.007 0.000 1.035 73 V CA -0.746 61.559 62.300 0.009 0.000 0.889 73 V CB 1.631 33.468 31.823 0.024 0.000 0.988 73 V HN 0.831 nan 8.190 nan 0.000 0.440 74 E N 1.909 122.109 120.200 -0.001 0.000 2.272 74 E HA 0.611 4.961 4.350 0.000 0.000 0.269 74 E C -0.691 175.898 176.600 -0.019 0.000 0.877 74 E CA -0.657 55.737 56.400 -0.010 0.000 0.755 74 E CB 2.557 32.249 29.700 -0.014 0.000 1.192 74 E HN 0.847 nan 8.360 nan 0.000 0.422 75 T N -1.924 112.614 114.554 -0.027 0.000 2.927 75 T HA 0.227 4.577 4.350 0.000 0.000 0.286 75 T C 0.964 175.631 174.700 -0.056 0.000 1.040 75 T CA -0.741 61.334 62.100 -0.042 0.000 1.010 75 T CB 1.392 70.233 68.868 -0.044 0.000 1.177 75 T HN 0.215 nan 8.240 nan 0.000 0.546 76 V N 0.757 120.626 119.914 -0.074 0.000 2.568 76 V HA -0.142 3.978 4.120 0.000 0.000 0.253 76 V C 2.258 178.308 176.094 -0.074 0.000 1.072 76 V CA 2.279 64.526 62.300 -0.088 0.000 1.084 76 V CB -1.097 30.656 31.823 -0.116 0.000 0.676 76 V HN 0.952 nan 8.190 nan 0.000 0.469 77 E N 0.467 120.628 120.200 -0.065 0.000 2.338 77 E HA -0.124 4.226 4.350 0.000 0.000 0.197 77 E C 2.186 178.759 176.600 -0.045 0.000 1.007 77 E CA 1.260 57.626 56.400 -0.055 0.000 0.849 77 E CB -0.216 29.452 29.700 -0.053 0.000 0.774 77 E HN 0.847 nan 8.360 nan 0.000 0.506 78 S N -0.392 115.283 115.700 -0.041 0.000 2.528 78 S HA 0.076 4.546 4.470 0.000 0.000 0.219 78 S C 1.760 176.342 174.600 -0.029 0.000 0.985 78 S CA -0.046 58.136 58.200 -0.031 0.000 0.914 78 S CB -0.090 63.094 63.200 -0.026 0.000 0.776 78 S HN 0.164 nan 8.310 nan 0.000 0.526 79 L N 1.239 122.440 121.223 -0.037 0.000 2.093 79 L HA 0.167 4.507 4.340 0.000 0.000 0.208 79 L C 1.819 178.675 176.870 -0.024 0.000 1.085 79 L CA 0.652 55.473 54.840 -0.032 0.000 0.755 79 L CB -0.913 41.120 42.059 -0.043 0.000 0.904 79 L HN 0.414 nan 8.230 nan 0.000 0.435 80 A N -0.174 122.629 122.820 -0.027 0.000 2.346 80 A HA 0.348 4.668 4.320 0.000 0.000 0.252 80 A C 0.064 177.639 177.584 -0.016 0.000 1.089 80 A CA -0.015 52.010 52.037 -0.020 0.000 0.797 80 A CB 0.200 19.184 19.000 -0.026 0.000 1.047 80 A HN 0.142 nan 8.150 nan 0.000 0.494 81 T N 2.821 117.368 114.554 -0.011 0.000 2.801 81 T HA 0.449 4.799 4.350 0.000 0.000 0.306 81 T C 0.012 174.706 174.700 -0.010 0.000 1.020 81 T CA -0.312 61.782 62.100 -0.009 0.000 0.948 81 T CB 0.654 69.519 68.868 -0.005 0.000 0.962 81 T HN 0.728 nan 8.240 nan 0.000 0.465 82 Q N 1.888 121.681 119.800 -0.013 0.000 1.669 82 Q HA -0.211 4.129 4.340 0.000 0.000 0.383 82 Q C 1.741 177.732 176.000 -0.016 0.000 0.879 82 Q CA 1.965 57.760 55.803 -0.013 0.000 0.787 82 Q CB -1.728 27.004 28.738 -0.010 0.000 3.896 82 Q HN 0.849 nan 8.270 nan 0.000 0.687 83 G N -0.038 108.753 108.800 -0.015 0.000 2.985 83 G HA2 0.176 4.136 3.960 0.000 0.000 0.209 83 G HA3 0.176 4.136 3.960 0.000 0.000 0.209 83 G C -0.033 174.857 174.900 -0.016 0.000 1.165 83 G CA 0.766 45.855 45.100 -0.018 0.000 0.776 83 G HN 0.271 nan 8.290 nan 0.000 0.541 84 T N 2.077 116.624 114.554 -0.011 0.000 2.780 84 T HA 0.403 4.753 4.350 0.000 0.000 0.294 84 T C 0.529 175.225 174.700 -0.005 0.000 0.949 84 T CA -0.347 61.750 62.100 -0.005 0.000 1.074 84 T CB 1.462 70.330 68.868 0.000 0.000 0.910 84 T HN -0.005 nan 8.240 nan 0.000 0.501 85 L N 3.090 124.313 121.223 -0.002 0.000 2.461 85 L HA 0.235 4.575 4.340 0.000 0.000 0.272 85 L C 1.382 178.260 176.870 0.013 0.000 1.197 85 L CA -0.568 54.273 54.840 0.002 0.000 0.836 85 L CB 0.254 42.321 42.059 0.013 0.000 1.105 85 L HN 0.726 nan 8.230 nan 0.000 0.477 86 S N 1.569 117.276 115.700 0.012 0.000 2.624 86 S HA 0.164 4.634 4.470 0.000 0.000 0.263 86 S C 0.804 175.427 174.600 0.040 0.000 1.287 86 S CA -0.649 57.563 58.200 0.019 0.000 0.990 86 S CB 1.147 64.354 63.200 0.010 0.000 0.950 86 S HN 0.600 nan 8.310 nan 0.000 0.561 87 K N -0.327 120.099 120.400 0.043 0.000 2.097 87 K HA -0.070 4.250 4.320 0.000 0.000 0.206 87 K C 1.878 178.531 176.600 0.088 0.000 1.049 87 K CA 1.099 57.420 56.287 0.057 0.000 0.933 87 K CB -0.505 32.022 32.500 0.045 0.000 0.717 87 K HN 0.488 nan 8.250 nan 0.000 0.442 88 L N 1.829 123.107 121.223 0.092 0.000 2.017 88 L HA -0.205 4.135 4.340 0.000 0.000 0.208 88 L C 2.065 179.059 176.870 0.206 0.000 1.073 88 L CA 1.749 56.681 54.840 0.153 0.000 0.745 88 L CB -0.428 41.693 42.059 0.102 0.000 0.894 88 L HN 0.155 nan 8.230 nan 0.000 0.432 89 Q N -0.714 119.146 119.800 0.100 0.000 2.084 89 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 89 Q C 2.251 178.352 176.000 0.168 0.000 0.978 89 Q CA 1.647 57.502 55.803 0.087 0.000 0.844 89 Q CB -0.411 28.334 28.738 0.011 0.000 0.898 89 Q HN 0.680 nan 8.270 nan 0.000 0.426 90 A N 1.102 124.007 122.820 0.141 0.000 1.933 90 A HA -0.121 4.199 4.320 0.000 0.000 0.218 90 A C 2.289 179.980 177.584 0.180 0.000 1.175 90 A CA 1.566 53.702 52.037 0.164 0.000 0.628 90 A CB -0.749 18.317 19.000 0.111 0.000 0.814 90 A HN 0.398 nan 8.150 nan 0.000 0.444 91 A N -1.205 121.713 122.820 0.163 0.000 1.898 91 A HA 0.016 4.336 4.320 0.000 0.000 0.216 91 A C 1.946 179.596 177.584 0.110 0.000 1.181 91 A CA 1.458 53.559 52.037 0.106 0.000 0.620 91 A CB -0.733 18.317 19.000 0.083 0.000 0.819 91 A HN 0.437 nan 8.150 nan 0.000 0.442 92 F N -0.521 119.465 119.950 0.059 0.000 2.134 92 F HA -0.169 4.359 4.527 0.000 0.000 0.299 92 F C 2.340 178.197 175.800 0.095 0.000 1.097 92 F CA 1.965 60.002 58.000 0.062 0.000 1.264 92 F CB -0.614 38.419 39.000 0.056 0.000 1.001 92 F HN 0.532 nan 8.300 nan 0.000 0.479 93 H N 0.117 119.299 119.070 0.187 0.000 2.293 93 H HA -0.110 4.446 4.556 0.000 0.000 0.300 93 H C 2.008 177.369 175.328 0.055 0.000 1.082 93 H CA 2.331 58.440 56.048 0.102 0.000 1.308 93 H CB -0.359 29.449 29.762 0.077 0.000 1.375 93 H HN 0.294 nan 8.280 nan 0.000 0.495 94 E N -0.367 119.775 120.200 -0.097 0.000 2.150 94 E HA -0.096 4.255 4.350 0.000 0.000 0.193 94 E C 1.491 178.018 176.600 -0.123 0.000 0.985 94 E CA 0.860 57.143 56.400 -0.195 0.000 0.814 94 E CB 0.242 29.890 29.700 -0.085 0.000 0.752 94 E HN 0.259 nan 8.360 nan 0.000 0.466 95 K N 0.172 120.524 120.400 -0.081 0.000 2.404 95 K HA 0.105 4.425 4.320 0.000 0.000 0.194 95 K C 0.251 176.802 176.600 -0.083 0.000 1.023 95 K CA -0.212 56.022 56.287 -0.088 0.000 1.094 95 K CB 0.366 32.799 32.500 -0.112 0.000 0.841 95 K HN 0.037 nan 8.250 nan 0.000 0.523 96 L N 0.334 121.522 121.223 -0.058 0.000 3.548 96 L HA -0.176 4.164 4.340 0.000 0.000 0.443 96 L C 0.610 177.465 176.870 -0.026 0.000 1.286 96 L CA 0.765 55.593 54.840 -0.020 0.000 0.863 96 L CB -1.414 40.628 42.059 -0.027 0.000 1.734 96 L HN 0.299 nan 8.230 nan 0.000 0.873 97 G N -0.792 107.974 108.800 -0.056 0.000 2.920 97 G HA2 0.242 4.202 3.960 0.000 0.000 0.208 97 G HA3 0.242 4.202 3.960 0.000 0.000 0.208 97 G C 0.596 175.589 174.900 0.155 0.000 1.159 97 G CA 0.781 45.809 45.100 -0.121 0.000 0.784 97 G HN 0.553 nan 8.290 nan 0.000 0.535 98 T N -1.210 113.450 114.554 0.176 0.000 2.928 98 T HA 0.506 4.856 4.350 0.000 0.000 0.296 98 T C 0.240 175.007 174.700 0.113 0.000 1.000 98 T CA -0.536 61.676 62.100 0.187 0.000 0.989 98 T CB 2.044 71.052 68.868 0.233 0.000 1.005 98 T HN 0.151 nan 8.240 nan 0.000 0.442 99 Q N 1.598 121.449 119.800 0.084 0.000 2.497 99 Q HA 0.151 4.492 4.340 0.000 0.000 0.180 99 Q C 2.467 178.506 176.000 0.065 0.000 0.778 99 Q CA 0.742 56.580 55.803 0.059 0.000 0.803 99 Q CB -0.296 28.461 28.738 0.031 0.000 1.129 99 Q HN 0.948 nan 8.270 nan 0.000 0.597 100 C N -0.379 118.959 119.300 0.064 0.000 2.435 100 C HA 0.302 4.762 4.460 0.000 0.000 0.279 100 C C 1.755 176.807 174.990 0.103 0.000 1.321 100 C CA 0.496 59.559 59.018 0.075 0.000 1.752 100 C CB -1.083 26.701 27.740 0.073 0.000 1.959 100 C HN 0.874 nan 8.230 nan 0.000 0.500 101 G N -0.747 108.118 108.800 0.108 0.000 2.175 101 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 101 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 101 G C 0.403 175.351 174.900 0.080 0.000 0.982 101 G CA 0.459 45.611 45.100 0.087 0.000 0.641 101 G HN 0.556 nan 8.290 nan 0.000 0.527 102 F N 1.482 121.436 119.950 0.007 0.000 2.186 102 F HA -0.017 4.510 4.527 0.000 0.000 0.299 102 F C 2.851 178.652 175.800 0.002 0.000 1.090 102 F CA 2.493 60.493 58.000 0.001 0.000 1.307 102 F CB -0.262 38.738 39.000 0.001 0.000 1.019 102 F HN 0.602 nan 8.300 nan 0.000 0.489 103 C N -1.470 117.889 119.300 0.097 0.000 2.618 103 C HA 0.112 4.572 4.460 0.000 0.000 0.264 103 C C 2.391 177.365 174.990 -0.027 0.000 1.334 103 C CA 0.603 59.644 59.018 0.038 0.000 1.731 103 C CB -1.711 26.095 27.740 0.110 0.000 1.852 103 C HN 0.392 nan 8.230 nan 0.000 0.566 104 T N 2.925 117.453 114.554 -0.044 0.000 2.684 104 T HA -0.074 4.276 4.350 0.000 0.000 0.267 104 T C -0.329 174.251 174.700 -0.200 0.000 1.036 104 T CA 2.386 64.429 62.100 -0.094 0.000 1.148 104 T CB -1.293 67.545 68.868 -0.050 0.000 0.863 104 T HN 0.439 nan 8.240 nan 0.000 0.436 105 P HA -0.040 nan 4.420 nan 0.000 0.215 105 P C 1.771 178.971 177.300 -0.166 0.000 1.153 105 P CA 1.206 64.191 63.100 -0.192 0.000 0.853 105 P CB -0.471 31.115 31.700 -0.191 0.000 0.788 106 G N -0.935 107.784 108.800 -0.136 0.000 2.408 106 G HA2 -0.251 3.710 3.960 0.000 0.000 0.217 106 G HA3 -0.251 3.710 3.960 0.000 0.000 0.217 106 G C 1.525 176.386 174.900 -0.065 0.000 1.150 106 G CA 0.925 45.974 45.100 -0.085 0.000 0.776 106 G HN 0.170 nan 8.290 nan 0.000 0.542 107 M N 0.404 119.966 119.600 -0.064 0.000 2.132 107 M HA 0.188 4.668 4.480 0.000 0.000 0.263 107 M C 2.293 178.516 176.300 -0.128 0.000 1.065 107 M CA 1.163 56.457 55.300 -0.010 0.000 1.122 107 M CB -0.297 32.361 32.600 0.096 0.000 1.365 107 M HN 0.209 nan 8.290 nan 0.000 0.411 108 I N -0.719 119.630 120.570 -0.369 0.000 2.315 108 I HA -0.285 3.885 4.170 0.000 0.000 0.248 108 I C 1.914 177.916 176.117 -0.192 0.000 1.117 108 I CA 0.783 61.799 61.300 -0.473 0.000 1.404 108 I CB -0.349 37.297 38.000 -0.590 0.000 1.071 108 I HN 0.303 nan 8.210 nan 0.000 0.419 109 M N 0.329 119.847 119.600 -0.137 0.000 2.175 109 M HA -0.107 4.373 4.480 0.000 0.000 0.264 109 M C 2.559 178.837 176.300 -0.037 0.000 1.063 109 M CA 1.697 56.952 55.300 -0.076 0.000 1.119 109 M CB -1.543 31.018 32.600 -0.065 0.000 1.377 109 M HN 0.245 nan 8.290 nan 0.000 0.415 110 A N -0.472 122.335 122.820 -0.023 0.000 1.969 110 A HA -0.080 4.240 4.320 0.000 0.000 0.218 110 A C 2.506 180.106 177.584 0.027 0.000 1.169 110 A CA 1.898 53.940 52.037 0.008 0.000 0.635 110 A CB -0.697 18.317 19.000 0.024 0.000 0.810 110 A HN 0.480 nan 8.150 nan 0.000 0.445 111 S N -0.527 115.198 115.700 0.042 0.000 2.383 111 S HA -0.117 4.353 4.470 0.000 0.000 0.227 111 S C 1.955 176.589 174.600 0.056 0.000 1.026 111 S CA 1.419 59.673 58.200 0.089 0.000 0.981 111 S CB -0.196 63.120 63.200 0.194 0.000 0.818 111 S HN 0.716 nan 8.310 nan 0.000 0.472 112 E N 2.224 122.436 120.200 0.020 0.000 2.077 112 E HA -0.049 4.301 4.350 0.000 0.000 0.193 112 E C 1.969 178.576 176.600 0.012 0.000 0.989 112 E CA 1.398 57.805 56.400 0.011 0.000 0.800 112 E CB -0.533 29.159 29.700 -0.014 0.000 0.746 112 E HN 0.379 nan 8.360 nan 0.000 0.452 113 A N 0.541 123.366 122.820 0.008 0.000 1.902 113 A HA -0.126 4.194 4.320 0.000 0.000 0.217 113 A C 2.231 179.823 177.584 0.014 0.000 1.181 113 A CA 1.559 53.600 52.037 0.008 0.000 0.623 113 A CB -0.882 18.121 19.000 0.005 0.000 0.818 113 A HN 0.401 nan 8.150 nan 0.000 0.443 114 L N -0.096 121.140 121.223 0.021 0.000 1.994 114 L HA -0.113 4.227 4.340 0.000 0.000 0.208 114 L C 2.216 179.100 176.870 0.023 0.000 1.071 114 L CA 1.832 56.686 54.840 0.023 0.000 0.745 114 L CB -0.477 41.601 42.059 0.032 0.000 0.892 114 L HN 0.393 nan 8.230 nan 0.000 0.431 115 L N -0.899 120.342 121.223 0.030 0.000 2.275 115 L HA -0.143 4.197 4.340 0.000 0.000 0.215 115 L C 2.685 179.567 176.870 0.020 0.000 1.119 115 L CA 0.936 55.793 54.840 0.029 0.000 0.790 115 L CB -0.503 41.580 42.059 0.039 0.000 0.919 115 L HN 0.295 nan 8.230 nan 0.000 0.443 116 R N -0.002 120.508 120.500 0.016 0.000 2.119 116 R HA -0.123 4.217 4.340 0.000 0.000 0.222 116 R C 2.234 178.540 176.300 0.009 0.000 1.088 116 R CA 0.882 56.989 56.100 0.011 0.000 0.984 116 R CB -0.018 30.287 30.300 0.008 0.000 0.884 116 R HN 0.239 nan 8.270 nan 0.000 0.447 117 K N 0.086 120.492 120.400 0.010 0.000 2.211 117 K HA -0.026 4.294 4.320 0.000 0.000 0.201 117 K C 0.227 176.832 176.600 0.008 0.000 1.052 117 K CA 0.646 56.938 56.287 0.008 0.000 0.973 117 K CB 0.391 32.895 32.500 0.007 0.000 0.766 117 K HN -0.071 nan 8.250 nan 0.000 0.466 118 N N 0.474 119.180 118.700 0.011 0.000 2.727 118 N HA 0.216 4.956 4.740 0.000 0.000 0.252 118 N C -2.547 172.970 175.510 0.013 0.000 1.283 118 N CA -2.013 51.043 53.050 0.010 0.000 0.782 118 N CB 1.620 40.113 38.487 0.010 0.000 1.199 118 N HN -0.146 nan 8.380 nan 0.000 0.520 119 P HA -0.073 nan 4.420 nan 0.000 0.218 119 P C -0.083 177.225 177.300 0.013 0.000 1.146 119 P CA 1.106 64.214 63.100 0.013 0.000 0.813 119 P CB 0.412 32.118 31.700 0.011 0.000 0.778 120 S N -0.718 114.988 115.700 0.010 0.000 2.112 120 S HA 0.308 4.778 4.470 0.000 0.000 0.151 120 S C -2.671 171.934 174.600 0.008 0.000 1.723 120 S CA -1.573 56.632 58.200 0.009 0.000 1.263 120 S CB -0.112 63.092 63.200 0.006 0.000 1.194 120 S HN -0.093 nan 8.310 nan 0.000 0.419 121 P HA 0.245 nan 4.420 nan 0.000 0.275 121 P C -0.036 177.267 177.300 0.004 0.000 1.228 121 P CA -0.209 62.896 63.100 0.008 0.000 0.786 121 P CB 1.146 32.854 31.700 0.012 0.000 0.927 122 S N 2.067 117.768 115.700 0.002 0.000 2.632 122 S HA 0.226 4.696 4.470 0.000 0.000 0.267 122 S C 1.438 176.037 174.600 -0.003 0.000 1.276 122 S CA -0.536 57.663 58.200 -0.001 0.000 0.998 122 S CB 1.129 64.328 63.200 -0.002 0.000 0.953 122 S HN 0.492 nan 8.310 nan 0.000 0.547 123 R N 0.430 120.927 120.500 -0.005 0.000 2.091 123 R HA -0.142 4.198 4.340 0.000 0.000 0.238 123 R C 1.155 177.448 176.300 -0.011 0.000 1.136 123 R CA 2.180 58.275 56.100 -0.008 0.000 0.959 123 R CB -0.610 29.684 30.300 -0.009 0.000 0.856 123 R HN 0.764 nan 8.270 nan 0.000 0.437 124 D N 0.110 120.503 120.400 -0.011 0.000 2.178 124 D HA -0.141 4.499 4.640 0.000 0.000 0.201 124 D C 1.551 177.843 176.300 -0.014 0.000 0.980 124 D CA 1.221 55.212 54.000 -0.015 0.000 0.842 124 D CB -0.043 40.749 40.800 -0.012 0.000 0.948 124 D HN 0.439 nan 8.370 nan 0.000 0.472 125 E N -0.192 120.004 120.200 -0.008 0.000 2.208 125 E HA -0.043 4.307 4.350 0.000 0.000 0.193 125 E C 2.188 178.787 176.600 -0.002 0.000 0.988 125 E CA 0.233 56.630 56.400 -0.004 0.000 0.828 125 E CB 0.160 29.860 29.700 -0.000 0.000 0.763 125 E HN 0.311 nan 8.360 nan 0.000 0.478 126 I N 1.066 121.635 120.570 -0.001 0.000 2.233 126 I HA -0.257 3.913 4.170 0.000 0.000 0.243 126 I C 2.226 178.340 176.117 -0.005 0.000 1.093 126 I CA 1.086 62.390 61.300 0.006 0.000 1.380 126 I CB -0.116 37.889 38.000 0.008 0.000 1.067 126 I HN -0.007 nan 8.210 nan 0.000 0.413 127 K N 0.914 121.299 120.400 -0.024 0.000 2.063 127 K HA -0.180 4.140 4.320 0.000 0.000 0.208 127 K C 2.225 178.793 176.600 -0.053 0.000 1.048 127 K CA 1.636 57.890 56.287 -0.056 0.000 0.928 127 K CB -0.287 32.174 32.500 -0.065 0.000 0.713 127 K HN 0.315 nan 8.250 nan 0.000 0.442 128 A N 1.300 124.101 122.820 -0.032 0.000 1.930 128 A HA -0.083 4.237 4.320 0.000 0.000 0.217 128 A C 2.308 179.882 177.584 -0.017 0.000 1.175 128 A CA 1.766 53.787 52.037 -0.026 0.000 0.627 128 A CB -0.514 18.477 19.000 -0.017 0.000 0.815 128 A HN 0.343 nan 8.150 nan 0.000 0.443 129 A N -0.642 122.174 122.820 -0.006 0.000 1.968 129 A HA 0.179 4.499 4.320 0.000 0.000 0.217 129 A C 1.816 179.406 177.584 0.011 0.000 1.169 129 A CA 1.066 53.106 52.037 0.006 0.000 0.638 129 A CB -0.338 18.672 19.000 0.017 0.000 0.812 129 A HN 0.436 nan 8.150 nan 0.000 0.446 130 L N -0.705 120.522 121.223 0.006 0.000 2.628 130 L HA 0.141 4.481 4.340 0.000 0.000 0.229 130 L C 2.489 179.347 176.870 -0.020 0.000 1.137 130 L CA 0.347 55.197 54.840 0.018 0.000 0.909 130 L CB -0.249 41.837 42.059 0.045 0.000 1.137 130 L HN 0.400 nan 8.230 nan 0.000 0.470 131 A N 0.757 123.553 122.820 -0.040 0.000 1.986 131 A HA -0.162 4.158 4.320 0.000 0.000 0.220 131 A C 2.134 179.700 177.584 -0.029 0.000 1.171 131 A CA 1.934 53.936 52.037 -0.060 0.000 0.640 131 A CB -0.661 18.312 19.000 -0.045 0.000 0.811 131 A HN 0.452 nan 8.150 nan 0.000 0.451 132 G N -1.246 107.555 108.800 0.001 0.000 3.189 132 G HA2 0.120 4.080 3.960 0.000 0.000 0.225 132 G HA3 0.120 4.080 3.960 0.000 0.000 0.225 132 G C 0.244 175.174 174.900 0.050 0.000 1.159 132 G CA -0.411 44.702 45.100 0.022 0.000 0.763 132 G HN 0.456 nan 8.290 nan 0.000 0.549 133 N N 1.183 119.924 118.700 0.068 0.000 2.457 133 N HA 0.319 5.059 4.740 0.000 0.000 0.250 133 N C -0.654 174.978 175.510 0.202 0.000 0.982 133 N CA -0.169 52.949 53.050 0.114 0.000 0.941 133 N CB 1.913 40.470 38.487 0.116 0.000 1.120 133 N HN 0.055 nan 8.380 nan 0.000 0.505 134 L N 1.675 123.011 121.223 0.188 0.000 2.326 134 L HA 0.413 4.753 4.340 0.000 0.000 0.278 134 L C 0.284 177.262 176.870 0.181 0.000 1.092 134 L CA -0.568 54.416 54.840 0.240 0.000 0.810 134 L CB 1.326 43.480 42.059 0.158 0.000 1.153 134 L HN 0.480 nan 8.230 nan 0.000 0.439 135 C N 3.145 122.495 119.300 0.083 0.000 2.547 135 C HA 0.526 4.986 4.460 0.000 0.000 0.313 135 C C 0.898 175.775 174.990 -0.188 0.000 1.191 135 C CA -0.569 58.400 59.018 -0.083 0.000 1.474 135 C CB 1.811 29.425 27.740 -0.210 0.000 2.081 135 C HN 0.984 nan 8.230 nan 0.000 0.476 136 R N 2.148 122.590 120.500 -0.096 0.000 2.307 136 R HA 0.297 4.637 4.340 0.000 0.000 0.200 136 R C 1.436 177.676 176.300 -0.100 0.000 0.893 136 R CA 1.193 57.239 56.100 -0.091 0.000 1.042 136 R CB -0.554 29.726 30.300 -0.035 0.000 1.059 136 R HN 0.881 nan 8.270 nan 0.000 0.530 137 C N -1.154 118.091 119.300 -0.092 0.000 2.519 137 C HA 0.111 4.571 4.460 0.000 0.000 0.281 137 C C 2.337 177.276 174.990 -0.086 0.000 1.331 137 C CA 0.977 59.956 59.018 -0.066 0.000 1.725 137 C CB -0.280 27.446 27.740 -0.023 0.000 2.079 137 C HN 0.634 nan 8.230 nan 0.000 0.496 138 T N -2.063 112.412 114.554 -0.132 0.000 3.054 138 T HA 0.280 4.630 4.350 0.000 0.000 0.259 138 T C 1.677 176.296 174.700 -0.135 0.000 1.092 138 T CA 1.417 63.446 62.100 -0.118 0.000 1.121 138 T CB -0.316 68.495 68.868 -0.095 0.000 0.912 138 T HN 0.951 nan 8.240 nan 0.000 0.489 139 G N 0.723 109.379 108.800 -0.240 0.000 2.155 139 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 139 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 139 G C 0.603 175.488 174.900 -0.025 0.000 0.983 139 G CA 0.495 45.514 45.100 -0.136 0.000 0.676 139 G HN 0.636 nan 8.290 nan 0.000 0.528 140 Y N -3.499 116.809 120.300 0.013 0.000 4.138 140 Y HA -0.377 4.173 4.550 0.000 0.000 0.347 140 Y C 2.617 178.508 175.900 -0.016 0.000 1.116 140 Y CA 1.847 59.951 58.100 0.008 0.000 2.132 140 Y CB -1.845 36.623 38.460 0.013 0.000 0.967 140 Y HN 0.453 nan 8.280 nan 0.000 0.470 141 V N 0.278 120.261 119.914 0.115 0.000 2.250 141 V HA -0.380 3.740 4.120 0.000 0.000 0.250 141 V C 2.142 178.238 176.094 0.003 0.000 1.060 141 V CA 2.676 65.007 62.300 0.051 0.000 1.030 141 V CB -0.519 31.319 31.823 0.025 0.000 0.643 141 V HN 0.474 nan 8.190 nan 0.000 0.445 142 K N -0.691 119.695 120.400 -0.024 0.000 2.365 142 K HA 0.081 4.401 4.320 0.000 0.000 0.199 142 K C 1.960 178.469 176.600 -0.152 0.000 1.045 142 K CA 0.870 57.111 56.287 -0.076 0.000 0.962 142 K CB -0.155 32.304 32.500 -0.070 0.000 0.759 142 K HN 0.445 nan 8.250 nan 0.000 0.469 143 I N 0.922 121.428 120.570 -0.107 0.000 2.252 143 I HA -0.264 3.907 4.170 0.000 0.000 0.245 143 I C 2.119 178.120 176.117 -0.192 0.000 1.102 143 I CA 1.241 62.419 61.300 -0.203 0.000 1.385 143 I CB -0.185 37.855 38.000 0.066 0.000 1.064 143 I HN 0.098 nan 8.210 nan 0.000 0.414 144 I N 0.686 121.221 120.570 -0.058 0.000 2.226 144 I HA -0.317 3.853 4.170 0.000 0.000 0.245 144 I C 2.630 178.698 176.117 -0.083 0.000 1.100 144 I CA 1.409 62.683 61.300 -0.044 0.000 1.374 144 I CB -0.386 37.609 38.000 -0.008 0.000 1.057 144 I HN 0.182 nan 8.210 nan 0.000 0.413 145 K N 0.735 121.076 120.400 -0.097 0.000 2.097 145 K HA -0.164 4.156 4.320 0.000 0.000 0.206 145 K C 2.278 178.793 176.600 -0.142 0.000 1.049 145 K CA 1.676 57.906 56.287 -0.096 0.000 0.933 145 K CB 0.035 32.484 32.500 -0.085 0.000 0.717 145 K HN 0.177 nan 8.250 nan 0.000 0.442 146 S N 0.348 115.888 115.700 -0.267 0.000 2.368 146 S HA -0.116 4.355 4.470 0.000 0.000 0.225 146 S C 1.913 176.378 174.600 -0.224 0.000 1.030 146 S CA 1.337 59.313 58.200 -0.372 0.000 0.999 146 S CB -0.115 62.502 63.200 -0.971 0.000 0.844 146 S HN 0.121 nan 8.310 nan 0.000 0.459 147 V N 1.823 121.627 119.914 -0.183 0.000 2.427 147 V HA -0.149 3.971 4.120 0.000 0.000 0.248 147 V C 2.264 178.357 176.094 -0.002 0.000 1.051 147 V CA 1.563 63.859 62.300 -0.006 0.000 1.048 147 V CB -0.672 31.175 31.823 0.041 0.000 0.666 147 V HN 0.478 nan 8.190 nan 0.000 0.456 148 E N 0.022 120.205 120.200 -0.029 0.000 2.072 148 E HA -0.174 4.176 4.350 0.000 0.000 0.191 148 E C 2.300 178.894 176.600 -0.011 0.000 0.985 148 E CA 1.783 58.174 56.400 -0.015 0.000 0.801 148 E CB -0.296 29.391 29.700 -0.022 0.000 0.750 148 E HN 0.568 nan 8.360 nan 0.000 0.452 149 T N 0.951 115.491 114.554 -0.024 0.000 2.746 149 T HA -0.162 4.188 4.350 0.000 0.000 0.267 149 T C 2.026 176.732 174.700 0.010 0.000 1.039 149 T CA 1.236 63.329 62.100 -0.013 0.000 1.142 149 T CB -0.254 68.599 68.868 -0.026 0.000 0.866 149 T HN 0.252 nan 8.240 nan 0.000 0.444 150 A N 1.552 124.387 122.820 0.026 0.000 1.902 150 A HA 0.123 4.443 4.320 0.000 0.000 0.217 150 A C 2.667 180.276 177.584 0.041 0.000 1.181 150 A CA 1.912 53.981 52.037 0.054 0.000 0.623 150 A CB -1.189 17.873 19.000 0.102 0.000 0.818 150 A HN 0.507 nan 8.150 nan 0.000 0.443 151 A N -0.103 122.738 122.820 0.034 0.000 1.883 151 A HA 0.099 4.419 4.320 0.000 0.000 0.217 151 A C 2.535 180.130 177.584 0.018 0.000 1.186 151 A CA 2.384 54.437 52.037 0.026 0.000 0.624 151 A CB -1.106 17.907 19.000 0.021 0.000 0.822 151 A HN 1.105 nan 8.150 nan 0.000 0.444 152 A N -0.266 122.562 122.820 0.013 0.000 1.902 152 A HA 0.172 4.492 4.320 0.000 0.000 0.217 152 A C 2.510 180.101 177.584 0.012 0.000 1.181 152 A CA 2.113 54.156 52.037 0.010 0.000 0.623 152 A CB -1.057 17.945 19.000 0.005 0.000 0.818 152 A HN 1.136 nan 8.150 nan 0.000 0.443 153 A N -0.428 122.401 122.820 0.016 0.000 1.972 153 A HA -0.148 4.172 4.320 0.000 0.000 0.219 153 A C 2.226 179.822 177.584 0.019 0.000 1.169 153 A CA 1.635 53.683 52.037 0.018 0.000 0.635 153 A CB -0.354 18.660 19.000 0.024 0.000 0.810 153 A HN 0.563 nan 8.150 nan 0.000 0.446 154 R N -1.748 118.764 120.500 0.021 0.000 2.173 154 R HA 0.199 4.539 4.340 0.000 0.000 0.208 154 R C 0.133 176.442 176.300 0.015 0.000 1.035 154 R CA -0.326 55.785 56.100 0.019 0.000 1.004 154 R CB -0.287 30.027 30.300 0.024 0.000 0.917 154 R HN 0.397 nan 8.270 nan 0.000 0.462 155 L N 1.071 122.302 121.223 0.014 0.000 2.543 155 L HA -0.079 4.261 4.340 0.000 0.000 0.285 155 L C -0.084 176.791 176.870 0.009 0.000 1.236 155 L CA 0.086 54.932 54.840 0.011 0.000 0.871 155 L CB 0.450 42.515 42.059 0.009 0.000 1.121 155 L HN 0.164 nan 8.230 nan 0.000 0.501 156 C N 5.205 124.510 119.300 0.008 0.000 2.585 156 C HA 0.130 4.590 4.460 0.000 0.000 0.406 156 C C 1.748 176.741 174.990 0.005 0.000 1.312 156 C CA -0.476 58.546 59.018 0.006 0.000 1.924 156 C CB -0.626 27.117 27.740 0.006 0.000 2.578 156 C HN 1.007 nan 8.230 nan 0.000 0.580 157 E N 1.792 121.995 120.200 0.005 0.000 2.110 157 E HA -0.194 4.156 4.350 0.000 0.000 0.193 157 E C 1.360 177.962 176.600 0.003 0.000 0.988 157 E CA 1.490 57.893 56.400 0.004 0.000 0.804 157 E CB 0.090 29.792 29.700 0.004 0.000 0.745 157 E HN 0.761 nan 8.360 nan 0.000 0.458 158 E N 0.140 120.342 120.200 0.003 0.000 2.511 158 E HA 0.040 4.390 4.350 0.000 0.000 0.196 158 E C 0.373 176.975 176.600 0.003 0.000 1.066 158 E CA 0.128 56.529 56.400 0.003 0.000 0.871 158 E CB 0.525 30.226 29.700 0.003 0.000 0.863 158 E HN 0.155 nan 8.360 nan 0.000 0.520 159 G N -0.265 108.537 108.800 0.003 0.000 2.667 159 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 159 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 159 G C -0.747 174.155 174.900 0.003 0.000 1.259 159 G CA -0.481 44.621 45.100 0.003 0.000 1.019 159 G HN 0.183 nan 8.290 nan 0.000 0.496 160 A N -0.239 122.583 122.820 0.002 0.000 2.511 160 A HA 0.616 4.936 4.320 0.000 0.000 0.242 160 A C 0.659 178.244 177.584 0.002 0.000 1.069 160 A CA 0.314 52.352 52.037 0.002 0.000 0.763 160 A CB 0.215 19.216 19.000 0.002 0.000 1.001 160 A HN 0.689 nan 8.150 nan 0.000 0.498 161 R N 0.000 120.501 120.500 0.002 0.000 2.786 161 R HA 0.000 4.340 4.340 0.000 0.000 0.208 161 R CA 0.000 56.101 56.100 0.002 0.000 0.921 161 R CB 0.000 30.302 30.300 0.003 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535