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 3nz2_1_I DATA FIRST_RESID 2 DATA SEQUENCE KXSELEKXLK GEHFDGASAE IEALRSQAGR LKLEINQSLD EAERYALQRE DATA SEQUENCE LFGHLGHKSC VQPPFHCEFG KTIRIGDHTF INXNVVXLDG APITIGDHVL DATA SEQUENCE IGPSTQFYTA SHSLDYRRRQ AWETICKPIV IEDDVWIGGN VVINQGVTIG DATA SEQUENCE ARSVVAANSV VNQDVPPDTL VGGTPARILR SLKD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.011 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.507 32.500 0.011 0.000 1.064 5 E N 0.555 120.780 120.200 0.041 0.000 2.160 5 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 5 E C 1.757 178.373 176.600 0.027 0.000 0.991 5 E CA 1.615 58.065 56.400 0.084 0.000 0.810 5 E CB -0.328 29.445 29.700 0.122 0.000 0.742 5 E HN 0.637 nan 8.360 nan 0.000 0.466 6 L N 1.305 122.502 121.223 -0.044 0.000 2.027 6 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 6 L C 2.350 179.119 176.870 -0.169 0.000 1.074 6 L CA 1.942 56.687 54.840 -0.157 0.000 0.745 6 L CB -0.311 41.667 42.059 -0.136 0.000 0.898 6 L HN 0.018 nan 8.230 nan 0.000 0.433 7 E N -0.119 120.026 120.200 -0.091 0.000 2.153 7 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 7 E C 0.832 177.398 176.600 -0.057 0.000 0.988 7 E CA 0.499 56.855 56.400 -0.073 0.000 0.811 7 E CB 0.094 29.770 29.700 -0.039 0.000 0.746 7 E HN 0.488 nan 8.360 nan 0.000 0.466 11 K N 1.636 122.001 120.400 -0.060 0.000 2.446 11 K HA 0.346 4.666 4.320 -0.000 0.000 0.203 11 K C 1.040 177.636 176.600 -0.008 0.000 1.027 11 K CA 0.696 56.968 56.287 -0.024 0.000 1.166 11 K CB 0.766 33.258 32.500 -0.012 0.000 0.869 11 K HN 0.344 nan 8.250 nan 0.000 0.504 12 G N 2.265 111.058 108.800 -0.012 0.000 2.273 12 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 12 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 12 G C -0.328 174.578 174.900 0.009 0.000 1.047 12 G CA 0.411 45.511 45.100 -0.001 0.000 0.869 12 G HN 0.421 nan 8.290 nan 0.000 0.502 13 E N -1.198 119.028 120.200 0.045 0.000 2.263 13 E HA 0.533 4.883 4.350 -0.000 0.000 0.264 13 E C -0.004 176.681 176.600 0.142 0.000 0.923 13 E CA -1.096 55.350 56.400 0.078 0.000 0.802 13 E CB 1.113 30.870 29.700 0.095 0.000 1.228 13 E HN 0.472 nan 8.360 nan 0.000 0.417 14 H N 0.946 120.093 119.070 0.128 0.000 2.897 14 H HA 0.179 4.735 4.556 -0.000 0.000 0.347 14 H C -0.594 174.826 175.328 0.154 0.000 1.068 14 H CA 0.798 56.898 56.048 0.087 0.000 1.426 14 H CB 0.157 29.922 29.762 0.004 0.000 1.410 14 H HN 0.270 nan 8.280 nan 0.000 0.597 15 F N -0.796 119.239 119.950 0.141 0.000 2.643 15 F HA 0.369 4.896 4.527 -0.000 0.000 0.314 15 F C -0.976 174.883 175.800 0.098 0.000 1.096 15 F CA -1.403 56.649 58.000 0.087 0.000 0.953 15 F CB 1.273 40.299 39.000 0.043 0.000 1.345 15 F HN 0.250 nan 8.300 nan 0.000 0.468 16 D N 1.028 121.565 120.400 0.228 0.000 2.313 16 D HA 0.277 4.917 4.640 -0.000 0.000 0.239 16 D C 1.041 177.526 176.300 0.308 0.000 1.142 16 D CA 0.222 54.300 54.000 0.129 0.000 0.847 16 D CB 1.896 42.758 40.800 0.104 0.000 1.082 16 D HN 0.883 nan 8.370 nan 0.000 0.480 17 G N 2.784 111.728 108.800 0.241 0.000 2.422 17 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 17 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 17 G C 1.295 176.356 174.900 0.269 0.000 1.146 17 G CA 0.846 46.184 45.100 0.396 0.000 0.769 17 G HN 0.566 nan 8.290 nan 0.000 0.547 18 A N 0.440 123.360 122.820 0.166 0.000 2.209 18 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 18 A C 1.791 179.438 177.584 0.106 0.000 1.158 18 A CA 1.000 53.106 52.037 0.115 0.000 0.742 18 A CB -0.484 18.551 19.000 0.058 0.000 0.790 18 A HN 0.619 nan 8.150 nan 0.000 0.472 19 S N -0.352 115.423 115.700 0.125 0.000 2.558 19 S HA 0.291 4.761 4.470 -0.000 0.000 0.291 19 S C 1.343 175.995 174.600 0.087 0.000 1.306 19 S CA 0.159 58.417 58.200 0.097 0.000 1.056 19 S CB 0.906 64.171 63.200 0.108 0.000 0.836 19 S HN 0.922 nan 8.310 nan 0.000 0.504 20 A N 4.187 127.044 122.820 0.062 0.000 1.902 20 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 20 A C 2.074 179.690 177.584 0.053 0.000 1.181 20 A CA 1.651 53.721 52.037 0.054 0.000 0.623 20 A CB -0.843 18.181 19.000 0.039 0.000 0.818 20 A HN 0.997 nan 8.150 nan 0.000 0.443 21 E N -0.142 120.083 120.200 0.042 0.000 2.110 21 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 21 E C 1.890 178.514 176.600 0.040 0.000 0.988 21 E CA 1.274 57.692 56.400 0.029 0.000 0.804 21 E CB -0.427 29.278 29.700 0.008 0.000 0.745 21 E HN 0.701 nan 8.360 nan 0.000 0.458 22 I N 1.356 121.956 120.570 0.051 0.000 2.252 22 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 22 I C 2.669 178.898 176.117 0.188 0.000 1.102 22 I CA 1.218 62.572 61.300 0.090 0.000 1.385 22 I CB -0.114 37.944 38.000 0.096 0.000 1.064 22 I HN 0.048 nan 8.210 nan 0.000 0.414 23 E N 1.604 121.891 120.200 0.145 0.000 2.077 23 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 23 E C 2.126 178.790 176.600 0.107 0.000 0.989 23 E CA 1.732 58.211 56.400 0.132 0.000 0.800 23 E CB -0.221 29.539 29.700 0.099 0.000 0.746 23 E HN 0.391 nan 8.360 nan 0.000 0.452 24 A N 0.332 123.203 122.820 0.085 0.000 1.940 24 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 24 A C 2.226 179.858 177.584 0.081 0.000 1.176 24 A CA 1.557 53.634 52.037 0.067 0.000 0.631 24 A CB -0.718 18.312 19.000 0.049 0.000 0.814 24 A HN 0.391 nan 8.150 nan 0.000 0.446 25 L N -0.608 120.686 121.223 0.117 0.000 2.095 25 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 25 L C 2.465 179.448 176.870 0.189 0.000 1.080 25 L CA 2.032 56.961 54.840 0.149 0.000 0.759 25 L CB -0.434 41.723 42.059 0.164 0.000 0.914 25 L HN 0.443 nan 8.230 nan 0.000 0.439 26 R N -1.178 119.458 120.500 0.226 0.000 2.081 26 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 26 R C 2.465 178.783 176.300 0.031 0.000 1.131 26 R CA 1.511 57.659 56.100 0.080 0.000 0.960 26 R CB -0.398 29.930 30.300 0.047 0.000 0.856 26 R HN 0.494 nan 8.270 nan 0.000 0.436 27 S N 0.322 116.053 115.700 0.053 0.000 2.353 27 S HA -0.275 4.195 4.470 -0.000 0.000 0.222 27 S C 1.996 176.608 174.600 0.020 0.000 1.035 27 S CA 1.822 60.041 58.200 0.031 0.000 1.025 27 S CB -0.300 62.922 63.200 0.037 0.000 0.902 27 S HN 0.586 nan 8.310 nan 0.000 0.440 28 Q N 0.234 120.052 119.800 0.030 0.000 2.135 28 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 28 Q C 2.147 178.147 176.000 0.001 0.000 0.981 28 Q CA 1.635 57.447 55.803 0.015 0.000 0.856 28 Q CB -0.540 28.211 28.738 0.021 0.000 0.902 28 Q HN 0.679 nan 8.270 nan 0.000 0.425 29 A N 0.468 123.295 122.820 0.012 0.000 1.930 29 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 29 A C 2.282 179.852 177.584 -0.024 0.000 1.175 29 A CA 1.398 53.429 52.037 -0.010 0.000 0.627 29 A CB -1.166 17.839 19.000 0.008 0.000 0.815 29 A HN 0.608 nan 8.150 nan 0.000 0.443 30 G N -0.464 108.324 108.800 -0.020 0.000 2.422 30 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 30 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 30 G C 1.742 176.634 174.900 -0.013 0.000 1.146 30 G CA 1.064 46.154 45.100 -0.017 0.000 0.769 30 G HN 0.568 nan 8.290 nan 0.000 0.547 31 R N -0.083 120.409 120.500 -0.013 0.000 2.062 31 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 31 R C 2.571 178.854 176.300 -0.029 0.000 1.136 31 R CA 1.080 57.171 56.100 -0.016 0.000 0.948 31 R CB -0.385 29.908 30.300 -0.013 0.000 0.845 31 R HN 0.384 nan 8.270 nan 0.000 0.430 32 L N 0.651 121.848 121.223 -0.044 0.000 2.083 32 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 32 L C 2.449 179.273 176.870 -0.077 0.000 1.083 32 L CA 1.500 56.297 54.840 -0.072 0.000 0.752 32 L CB -0.274 41.722 42.059 -0.106 0.000 0.899 32 L HN 0.166 nan 8.230 nan 0.000 0.433 33 K N -0.236 120.130 120.400 -0.056 0.000 2.025 33 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 33 K C 2.004 178.586 176.600 -0.030 0.000 1.049 33 K CA 1.083 57.346 56.287 -0.039 0.000 0.933 33 K CB -0.335 32.163 32.500 -0.004 0.000 0.714 33 K HN 0.020 nan 8.250 nan 0.000 0.438 34 L N 2.180 123.394 121.223 -0.015 0.000 2.012 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 34 L C 1.784 178.645 176.870 -0.015 0.000 1.073 34 L CA 1.860 56.697 54.840 -0.005 0.000 0.748 34 L CB -0.331 41.728 42.059 0.001 0.000 0.891 34 L HN 0.191 nan 8.230 nan 0.000 0.431 35 E N -0.742 119.443 120.200 -0.025 0.000 2.150 35 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 35 E C 2.305 178.884 176.600 -0.034 0.000 0.985 35 E CA 1.400 57.783 56.400 -0.027 0.000 0.814 35 E CB -0.173 29.507 29.700 -0.033 0.000 0.752 35 E HN 0.562 nan 8.360 nan 0.000 0.466 36 I N 1.702 122.242 120.570 -0.049 0.000 2.233 36 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 36 I C 1.787 177.882 176.117 -0.037 0.000 1.093 36 I CA 0.745 62.011 61.300 -0.058 0.000 1.380 36 I CB -0.166 37.778 38.000 -0.093 0.000 1.067 36 I HN 0.050 nan 8.210 nan 0.000 0.413 37 N N 0.582 119.262 118.700 -0.033 0.000 2.381 37 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 37 N C 1.452 176.957 175.510 -0.009 0.000 1.025 37 N CA 0.997 54.031 53.050 -0.026 0.000 0.888 37 N CB -0.151 38.311 38.487 -0.041 0.000 0.965 37 N HN 0.489 nan 8.380 nan 0.000 0.438 38 Q N -0.285 119.511 119.800 -0.007 0.000 2.319 38 Q HA 0.135 4.474 4.340 -0.000 0.000 0.202 38 Q C -0.124 175.875 176.000 -0.001 0.000 0.896 38 Q CA -0.168 55.635 55.803 -0.000 0.000 0.942 38 Q CB 0.541 29.279 28.738 0.001 0.000 1.083 38 Q HN 0.109 nan 8.270 nan 0.000 0.510 39 S N -0.138 115.559 115.700 -0.005 0.000 2.422 39 S HA 0.252 4.722 4.470 -0.000 0.000 0.298 39 S C 0.858 175.459 174.600 0.003 0.000 1.118 39 S CA -0.555 57.644 58.200 -0.003 0.000 1.083 39 S CB 0.669 63.865 63.200 -0.008 0.000 0.971 39 S HN 0.316 nan 8.310 nan 0.000 0.478 40 L N 1.980 123.206 121.223 0.005 0.000 2.093 40 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 40 L C 1.165 178.040 176.870 0.009 0.000 1.085 40 L CA 0.681 55.526 54.840 0.008 0.000 0.755 40 L CB -0.466 41.597 42.059 0.007 0.000 0.904 40 L HN 0.600 nan 8.230 nan 0.000 0.435 41 D N 0.731 121.136 120.400 0.008 0.000 2.371 41 D HA -0.058 4.582 4.640 -0.000 0.000 0.256 41 D C 1.007 177.317 176.300 0.015 0.000 1.193 41 D CA 0.228 54.234 54.000 0.009 0.000 0.881 41 D CB 1.378 42.183 40.800 0.008 0.000 1.143 41 D HN 0.148 nan 8.370 nan 0.000 0.473 42 E N 3.242 123.451 120.200 0.016 0.000 2.077 42 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 42 E C 1.530 178.155 176.600 0.042 0.000 0.989 42 E CA 1.048 57.463 56.400 0.025 0.000 0.800 42 E CB 0.104 29.810 29.700 0.011 0.000 0.746 42 E HN 0.571 nan 8.360 nan 0.000 0.452 43 A N 1.131 123.968 122.820 0.028 0.000 1.877 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 43 A C 2.045 179.675 177.584 0.078 0.000 1.186 43 A CA 1.711 53.775 52.037 0.045 0.000 0.620 43 A CB -0.595 18.415 19.000 0.018 0.000 0.822 43 A HN 0.393 nan 8.150 nan 0.000 0.443 44 E N -0.706 119.519 120.200 0.043 0.000 2.077 44 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 44 E C 2.279 178.893 176.600 0.024 0.000 0.989 44 E CA 1.206 57.623 56.400 0.028 0.000 0.800 44 E CB -0.093 29.613 29.700 0.011 0.000 0.746 44 E HN 0.547 nan 8.360 nan 0.000 0.452 45 R N -0.715 119.802 120.500 0.029 0.000 2.096 45 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 45 R C 2.268 178.578 176.300 0.017 0.000 1.139 45 R CA 1.918 58.025 56.100 0.012 0.000 0.952 45 R CB -0.418 29.895 30.300 0.021 0.000 0.854 45 R HN 0.305 nan 8.270 nan 0.000 0.436 46 Y N 0.129 120.400 120.300 -0.048 0.000 2.242 46 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 46 Y C 2.003 177.872 175.900 -0.052 0.000 1.137 46 Y CA 1.374 59.444 58.100 -0.049 0.000 1.181 46 Y CB -0.282 38.152 38.460 -0.042 0.000 0.989 46 Y HN 0.176 nan 8.280 nan 0.000 0.527 47 A N 0.327 123.179 122.820 0.053 0.000 1.877 47 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 47 A C 2.219 179.735 177.584 -0.113 0.000 1.186 47 A CA 1.859 53.882 52.037 -0.023 0.000 0.620 47 A CB -1.148 17.867 19.000 0.025 0.000 0.822 47 A HN 0.540 nan 8.150 nan 0.000 0.443 48 L N -1.016 120.144 121.223 -0.106 0.000 2.191 48 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 48 L C 2.807 179.532 176.870 -0.241 0.000 1.103 48 L CA 1.327 56.084 54.840 -0.139 0.000 0.769 48 L CB -0.434 41.560 42.059 -0.109 0.000 0.908 48 L HN 0.503 nan 8.230 nan 0.000 0.438 49 Q N -0.573 119.046 119.800 -0.303 0.000 2.187 49 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 49 Q C 2.240 177.980 176.000 -0.434 0.000 0.957 49 Q CA 0.761 56.287 55.803 -0.462 0.000 0.857 49 Q CB 0.107 28.634 28.738 -0.352 0.000 0.929 49 Q HN 0.373 nan 8.270 nan 0.000 0.453 50 R N 0.508 120.784 120.500 -0.375 0.000 2.237 50 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 50 R C 1.431 177.632 176.300 -0.166 0.000 1.080 50 R CA 0.941 56.880 56.100 -0.269 0.000 0.995 50 R CB 0.159 30.289 30.300 -0.283 0.000 0.875 50 R HN 0.363 nan 8.270 nan 0.000 0.462 51 E N -0.064 120.025 120.200 -0.185 0.000 2.190 51 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 51 E C 1.703 178.213 176.600 -0.151 0.000 0.978 51 E CA 0.275 56.597 56.400 -0.129 0.000 0.839 51 E CB 0.097 29.733 29.700 -0.107 0.000 0.787 51 E HN 0.100 nan 8.360 nan 0.000 0.473 52 L N 0.520 121.572 121.223 -0.284 0.000 2.023 52 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 52 L C 0.405 177.123 176.870 -0.253 0.000 1.073 52 L CA 1.337 55.966 54.840 -0.351 0.000 0.745 52 L CB -0.126 41.549 42.059 -0.641 0.000 0.900 52 L HN -0.162 nan 8.230 nan 0.000 0.435 53 F N -0.336 119.565 119.950 -0.083 0.000 2.403 53 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 53 F C 1.789 177.569 175.800 -0.033 0.000 1.176 53 F CA -0.386 57.573 58.000 -0.068 0.000 1.206 53 F CB -0.190 38.724 39.000 -0.143 0.000 1.235 53 F HN -0.028 nan 8.300 nan 0.000 0.565 54 G N -1.128 107.811 108.800 0.231 0.000 2.394 54 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 54 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 54 G C -0.371 174.644 174.900 0.191 0.000 1.165 54 G CA 1.005 46.194 45.100 0.149 0.000 0.784 54 G HN 0.612 nan 8.290 nan 0.000 0.535 55 H N -2.197 116.899 119.070 0.043 0.000 3.038 55 H HA 0.587 5.142 4.556 -0.000 0.000 0.362 55 H C -1.957 173.343 175.328 -0.046 0.000 1.167 55 H CA -0.973 55.076 56.048 0.001 0.000 1.197 55 H CB 1.960 31.711 29.762 -0.018 0.000 1.840 55 H HN 0.112 nan 8.280 nan 0.000 0.540 56 L N 4.124 124.980 121.223 -0.611 0.000 2.441 56 L HA 0.709 5.049 4.340 -0.000 0.000 0.270 56 L C -0.144 176.436 176.870 -0.483 0.000 0.973 56 L CA 0.004 54.571 54.840 -0.454 0.000 0.842 56 L CB 1.479 43.375 42.059 -0.271 0.000 1.239 56 L HN 0.798 nan 8.230 nan 0.000 0.406 57 G N 1.670 110.304 108.800 -0.276 0.000 2.651 57 G HA2 0.169 4.129 3.960 -0.000 0.000 0.260 57 G HA3 0.169 4.129 3.960 -0.000 0.000 0.260 57 G C -0.798 174.139 174.900 0.063 0.000 1.216 57 G CA -0.386 44.674 45.100 -0.066 0.000 0.913 57 G HN 0.875 nan 8.290 nan 0.000 0.535 58 H N 0.129 119.169 119.070 -0.050 0.000 2.964 58 H HA 0.103 4.659 4.556 -0.000 0.000 0.328 58 H C 1.006 176.158 175.328 -0.293 0.000 1.030 58 H CA 0.663 56.634 56.048 -0.128 0.000 1.445 58 H CB 0.262 29.956 29.762 -0.115 0.000 1.449 58 H HN 0.576 nan 8.280 nan 0.000 0.581 59 K N 2.244 122.245 120.400 -0.665 0.000 3.035 59 K HA -0.184 4.136 4.320 -0.000 0.000 0.262 59 K C -0.529 175.880 176.600 -0.319 0.000 1.024 59 K CA 0.811 56.743 56.287 -0.592 0.000 0.748 59 K CB -1.818 30.187 32.500 -0.825 0.000 1.247 59 K HN 0.433 nan 8.250 nan 0.000 0.482 60 S N 0.139 115.752 115.700 -0.144 0.000 2.509 60 S HA 0.521 4.991 4.470 -0.000 0.000 0.297 60 S C -0.098 174.536 174.600 0.056 0.000 1.118 60 S CA -0.685 57.500 58.200 -0.025 0.000 1.074 60 S CB 1.489 64.673 63.200 -0.027 0.000 1.038 60 S HN 0.360 nan 8.310 nan 0.000 0.498 61 C N 2.943 122.280 119.300 0.061 0.000 2.441 61 C HA 0.688 5.148 4.460 -0.000 0.000 0.318 61 C C -0.397 174.528 174.990 -0.108 0.000 1.222 61 C CA -0.847 58.209 59.018 0.064 0.000 1.474 61 C CB 0.717 28.571 27.740 0.189 0.000 2.125 61 C HN 0.605 nan 8.230 nan 0.000 0.479 62 V N 3.986 123.838 119.914 -0.104 0.000 2.326 62 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 62 V C -0.485 175.533 176.094 -0.126 0.000 1.015 62 V CA -0.298 61.877 62.300 -0.207 0.000 0.823 62 V CB 1.157 32.828 31.823 -0.253 0.000 1.009 62 V HN 0.795 nan 8.190 nan 0.000 0.436 63 Q N 6.579 126.289 119.800 -0.150 0.000 2.296 63 Q HA 0.308 4.648 4.340 -0.000 0.000 0.262 63 Q C -2.221 173.778 176.000 -0.002 0.000 0.981 63 Q CA -2.000 53.777 55.803 -0.043 0.000 0.905 63 Q CB 1.140 29.860 28.738 -0.031 0.000 1.186 63 Q HN 0.456 nan 8.270 nan 0.000 0.399 64 P HA 0.203 nan 4.420 nan 0.000 0.272 64 P C -2.438 174.871 177.300 0.016 0.000 1.223 64 P CA -1.141 61.964 63.100 0.010 0.000 0.784 64 P CB 0.021 31.723 31.700 0.002 0.000 0.923 65 P HA 0.398 nan 4.420 nan 0.000 0.292 65 P C -1.426 175.784 177.300 -0.150 0.000 1.283 65 P CA -0.432 62.612 63.100 -0.093 0.000 0.835 65 P CB 0.812 32.447 31.700 -0.107 0.000 1.017 66 F N 3.119 122.848 119.950 -0.368 0.000 2.495 66 F HA 0.435 4.962 4.527 -0.000 0.000 0.327 66 F C -0.526 174.998 175.800 -0.459 0.000 1.103 66 F CA -0.478 57.338 58.000 -0.305 0.000 0.949 66 F CB 1.410 40.340 39.000 -0.116 0.000 1.142 66 F HN 0.288 nan 8.300 nan 0.000 0.457 67 H N 5.435 124.064 119.070 -0.736 0.000 2.547 67 H HA 0.560 5.116 4.556 -0.000 0.000 0.342 67 H C -0.581 174.284 175.328 -0.772 0.000 1.048 67 H CA -0.563 55.147 56.048 -0.562 0.000 1.204 67 H CB 1.364 30.951 29.762 -0.291 0.000 1.493 67 H HN 0.958 nan 8.280 nan 0.000 0.511 68 C N 1.170 120.284 119.300 -0.310 0.000 3.291 68 C HA 0.453 4.913 4.460 -0.000 0.000 0.316 68 C C 1.049 175.967 174.990 -0.120 0.000 1.391 68 C CA -0.741 58.172 59.018 -0.175 0.000 1.394 68 C CB 1.822 29.593 27.740 0.050 0.000 1.744 68 C HN 0.922 nan 8.230 nan 0.000 0.461 69 E N -0.181 119.909 120.200 -0.183 0.000 2.434 69 E HA 0.246 4.596 4.350 -0.000 0.000 0.207 69 E C 0.255 176.482 176.600 -0.622 0.000 0.929 69 E CA 0.389 56.523 56.400 -0.444 0.000 1.001 69 E CB 0.188 29.495 29.700 -0.655 0.000 1.016 69 E HN 0.639 nan 8.360 nan 0.000 0.502 70 F N 0.029 120.010 119.950 0.052 0.000 2.699 70 F HA 0.409 4.936 4.527 -0.000 0.000 0.295 70 F C 1.912 177.750 175.800 0.062 0.000 1.052 70 F CA 0.393 58.419 58.000 0.043 0.000 1.239 70 F CB 0.667 39.682 39.000 0.024 0.000 1.018 70 F HN 0.174 nan 8.300 nan 0.000 0.627 71 G N 0.669 109.629 108.800 0.267 0.000 3.639 71 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.224 71 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.224 71 G C 1.630 176.694 174.900 0.272 0.000 1.339 71 G CA 0.918 46.170 45.100 0.254 0.000 0.933 71 G HN 0.140 nan 8.290 nan 0.000 0.568 72 K N 1.453 121.966 120.400 0.188 0.000 2.283 72 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 72 K C 2.659 179.332 176.600 0.121 0.000 1.048 72 K CA 1.859 58.228 56.287 0.136 0.000 0.948 72 K CB -0.804 31.746 32.500 0.083 0.000 0.742 72 K HN 0.799 nan 8.250 nan 0.000 0.458 73 T N -1.573 113.062 114.554 0.134 0.000 3.160 73 T HA 0.145 4.495 4.350 -0.000 0.000 0.257 73 T C 0.962 175.717 174.700 0.091 0.000 1.147 73 T CA 0.028 62.182 62.100 0.089 0.000 1.064 73 T CB -0.225 68.693 68.868 0.083 0.000 0.949 73 T HN -0.057 nan 8.240 nan 0.000 0.526 74 I N 1.481 122.126 120.570 0.124 0.000 2.336 74 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 74 I C 0.335 176.436 176.117 -0.027 0.000 0.991 74 I CA -0.850 60.469 61.300 0.032 0.000 1.227 74 I CB 1.414 39.421 38.000 0.012 0.000 1.366 74 I HN -0.103 nan 8.210 nan 0.000 0.466 75 R N 6.652 127.119 120.500 -0.056 0.000 2.393 75 R HA 0.692 5.031 4.340 -0.000 0.000 0.315 75 R C -1.289 174.958 176.300 -0.089 0.000 0.952 75 R CA -0.778 55.313 56.100 -0.015 0.000 0.842 75 R CB 1.662 31.976 30.300 0.024 0.000 1.163 75 R HN 0.555 nan 8.270 nan 0.000 0.450 76 I N 2.056 122.556 120.570 -0.117 0.000 2.498 76 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 76 I C 0.872 176.975 176.117 -0.022 0.000 1.032 76 I CA -0.541 60.664 61.300 -0.158 0.000 1.073 76 I CB 2.178 39.956 38.000 -0.370 0.000 1.251 76 I HN 0.618 nan 8.210 nan 0.000 0.426 77 G N 3.483 112.288 108.800 0.009 0.000 2.535 77 G HA2 0.236 4.196 3.960 -0.000 0.000 0.282 77 G HA3 0.236 4.196 3.960 -0.000 0.000 0.282 77 G C -0.597 174.313 174.900 0.017 0.000 1.350 77 G CA -0.481 44.654 45.100 0.059 0.000 1.039 77 G HN 0.522 nan 8.290 nan 0.000 0.509 78 D N -0.260 120.159 120.400 0.033 0.000 2.372 78 D HA 0.196 4.835 4.640 -0.000 0.000 0.243 78 D C 0.482 176.746 176.300 -0.061 0.000 1.121 78 D CA 0.211 54.202 54.000 -0.016 0.000 0.898 78 D CB 0.279 41.131 40.800 0.087 0.000 1.202 78 D HN 0.534 nan 8.370 nan 0.000 0.428 79 H N -0.975 118.007 119.070 -0.148 0.000 2.820 79 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 79 H C -0.347 174.926 175.328 -0.091 0.000 1.187 79 H CA 0.883 56.821 56.048 -0.183 0.000 1.144 79 H CB -1.827 27.668 29.762 -0.446 0.000 1.354 79 H HN 0.214 nan 8.280 nan 0.000 0.395 80 T N 1.086 115.657 114.554 0.027 0.000 2.829 80 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 80 T C -0.164 174.606 174.700 0.117 0.000 0.990 80 T CA -0.527 61.615 62.100 0.071 0.000 1.028 80 T CB 1.144 70.020 68.868 0.014 0.000 0.951 80 T HN 0.261 nan 8.240 nan 0.000 0.460 81 F N 4.596 124.552 119.950 0.010 0.000 2.467 81 F HA 0.677 5.204 4.527 -0.000 0.000 0.336 81 F C -1.109 174.703 175.800 0.021 0.000 1.123 81 F CA -1.221 56.782 58.000 0.005 0.000 0.964 81 F CB 0.631 39.638 39.000 0.011 0.000 1.136 81 F HN 0.413 nan 8.300 nan 0.000 0.447 82 I N 6.176 126.254 120.570 -0.820 0.000 2.389 82 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 82 I C -0.061 175.476 176.117 -0.967 0.000 0.999 82 I CA -0.814 60.085 61.300 -0.667 0.000 1.129 82 I CB 1.234 39.030 38.000 -0.340 0.000 1.288 82 I HN 0.601 nan 8.210 nan 0.000 0.444 86 V N 1.153 121.118 119.914 0.086 0.000 2.637 86 V HA 0.362 4.482 4.120 -0.000 0.000 0.296 86 V C 0.629 176.669 176.094 -0.090 0.000 1.046 86 V CA 0.019 62.358 62.300 0.065 0.000 1.066 86 V CB 1.301 33.217 31.823 0.155 0.000 0.968 86 V HN -0.079 nan 8.190 nan 0.000 0.483 90 D N 0.133 120.655 120.400 0.202 0.000 2.755 90 D HA 0.228 4.868 4.640 -0.000 0.000 0.257 90 D C 1.353 177.845 176.300 0.319 0.000 1.291 90 D CA 0.236 54.378 54.000 0.238 0.000 0.836 90 D CB 0.546 41.477 40.800 0.218 0.000 1.059 90 D HN 0.509 nan 8.370 nan 0.000 0.486 91 G N 0.278 109.267 108.800 0.316 0.000 2.469 91 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 91 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 91 G C 0.737 175.588 174.900 -0.082 0.000 1.136 91 G CA 0.842 46.028 45.100 0.143 0.000 0.759 91 G HN 0.614 nan 8.290 nan 0.000 0.562 92 A N -0.302 122.521 122.820 0.005 0.000 2.288 92 A HA 0.777 5.097 4.320 -0.000 0.000 0.328 92 A C -2.636 174.965 177.584 0.029 0.000 1.123 92 A CA -1.588 50.438 52.037 -0.019 0.000 0.861 92 A CB 1.067 20.065 19.000 -0.003 0.000 1.272 92 A HN 0.072 nan 8.150 nan 0.000 0.490 93 P HA 0.300 nan 4.420 nan 0.000 0.267 93 P C -0.970 176.368 177.300 0.063 0.000 1.200 93 P CA 0.545 63.666 63.100 0.034 0.000 0.772 93 P CB 0.345 32.054 31.700 0.016 0.000 0.855 94 I N 1.801 122.410 120.570 0.065 0.000 2.499 94 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 94 I C -0.365 175.777 176.117 0.042 0.000 1.048 94 I CA -0.346 61.005 61.300 0.084 0.000 1.062 94 I CB 2.262 40.310 38.000 0.080 0.000 1.238 94 I HN 0.144 nan 8.210 nan 0.000 0.426 95 T N 6.959 121.552 114.554 0.064 0.000 2.841 95 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 95 T C -0.420 174.309 174.700 0.048 0.000 0.991 95 T CA -0.361 61.761 62.100 0.036 0.000 0.966 95 T CB 1.555 70.444 68.868 0.035 0.000 0.962 95 T HN 0.277 nan 8.240 nan 0.000 0.438 96 I N 2.164 122.743 120.570 0.016 0.000 2.499 96 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 96 I C 0.952 177.085 176.117 0.028 0.000 1.048 96 I CA -0.845 60.472 61.300 0.028 0.000 1.062 96 I CB 2.057 40.047 38.000 -0.017 0.000 1.238 96 I HN 0.751 nan 8.210 nan 0.000 0.426 97 G N 3.698 112.529 108.800 0.052 0.000 2.494 97 G HA2 0.217 4.177 3.960 -0.000 0.000 0.270 97 G HA3 0.217 4.177 3.960 -0.000 0.000 0.270 97 G C -0.626 174.308 174.900 0.056 0.000 1.423 97 G CA -0.269 44.864 45.100 0.056 0.000 1.055 97 G HN 0.497 nan 8.290 nan 0.000 0.536 98 D N -1.168 119.270 120.400 0.063 0.000 2.313 98 D HA 0.366 5.006 4.640 -0.000 0.000 0.247 98 D C 0.111 176.465 176.300 0.090 0.000 1.094 98 D CA 0.213 54.227 54.000 0.022 0.000 0.925 98 D CB 0.444 41.251 40.800 0.011 0.000 1.188 98 D HN 0.573 nan 8.370 nan 0.000 0.430 99 H N -1.604 117.541 119.070 0.124 0.000 2.741 99 H HA -0.142 4.414 4.556 -0.000 0.000 0.305 99 H C -0.523 174.864 175.328 0.098 0.000 1.169 99 H CA -0.127 55.982 56.048 0.101 0.000 1.144 99 H CB -1.281 28.511 29.762 0.051 0.000 1.397 99 H HN -0.021 nan 8.280 nan 0.000 0.409 100 V N 1.240 121.262 119.914 0.180 0.000 2.644 100 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 100 V C 0.657 176.871 176.094 0.200 0.000 1.053 100 V CA -0.449 61.957 62.300 0.176 0.000 0.987 100 V CB 1.800 33.705 31.823 0.137 0.000 1.006 100 V HN 0.210 nan 8.190 nan 0.000 0.472 101 L N 5.732 127.103 121.223 0.247 0.000 2.376 101 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 101 L C -0.864 176.222 176.870 0.361 0.000 0.987 101 L CA -0.236 54.788 54.840 0.307 0.000 0.828 101 L CB 1.793 43.983 42.059 0.218 0.000 1.249 101 L HN 0.455 nan 8.230 nan 0.000 0.409 102 I N 2.470 123.209 120.570 0.281 0.000 2.410 102 I HA 0.383 4.552 4.170 -0.000 0.000 0.286 102 I C 0.807 177.059 176.117 0.225 0.000 1.009 102 I CA -0.472 60.974 61.300 0.243 0.000 1.111 102 I CB 1.915 40.025 38.000 0.183 0.000 1.262 102 I HN 0.643 nan 8.210 nan 0.000 0.443 103 G N 6.428 115.384 108.800 0.260 0.000 2.636 103 G HA2 0.325 4.285 3.960 -0.000 0.000 0.246 103 G HA3 0.325 4.285 3.960 -0.000 0.000 0.246 103 G C -2.667 172.328 174.900 0.159 0.000 1.216 103 G CA -0.888 44.353 45.100 0.235 0.000 0.854 103 G HN 0.288 nan 8.290 nan 0.000 0.572 104 P HA 0.121 nan 4.420 nan 0.000 0.267 104 P C 0.465 177.822 177.300 0.096 0.000 1.200 104 P CA 0.496 63.664 63.100 0.113 0.000 0.772 104 P CB 0.796 32.563 31.700 0.112 0.000 0.855 105 S N -1.558 114.195 115.700 0.089 0.000 3.380 105 S HA -0.154 4.316 4.470 -0.000 0.000 0.300 105 S C 0.457 175.099 174.600 0.070 0.000 1.255 105 S CA 1.332 59.578 58.200 0.077 0.000 0.963 105 S CB -2.526 60.713 63.200 0.065 0.000 1.106 105 S HN 0.645 nan 8.310 nan 0.000 0.629 106 T N 3.497 118.105 114.554 0.090 0.000 2.919 106 T HA 0.299 4.649 4.350 -0.000 0.000 0.302 106 T C 0.254 175.018 174.700 0.107 0.000 1.031 106 T CA -0.026 62.128 62.100 0.090 0.000 1.127 106 T CB 0.503 69.465 68.868 0.156 0.000 0.952 106 T HN 0.208 nan 8.240 nan 0.000 0.540 107 Q N 2.519 122.317 119.800 -0.003 0.000 2.316 107 Q HA 0.418 4.758 4.340 -0.000 0.000 0.264 107 Q C -1.068 174.822 176.000 -0.184 0.000 0.987 107 Q CA -0.293 55.444 55.803 -0.110 0.000 0.852 107 Q CB 1.859 30.339 28.738 -0.430 0.000 1.287 107 Q HN 0.630 nan 8.270 nan 0.000 0.448 108 F N 2.089 121.873 119.950 -0.278 0.000 2.427 108 F HA 0.355 4.882 4.527 -0.000 0.000 0.346 108 F C -0.517 175.269 175.800 -0.024 0.000 1.120 108 F CA -0.989 56.899 58.000 -0.186 0.000 1.033 108 F CB 1.154 40.136 39.000 -0.030 0.000 1.126 108 F HN 0.385 nan 8.300 nan 0.000 0.462 109 Y N 2.096 122.476 120.300 0.133 0.000 2.805 109 Y HA 0.189 4.739 4.550 -0.000 0.000 0.339 109 Y C 1.173 177.110 175.900 0.062 0.000 1.012 109 Y CA -1.451 56.695 58.100 0.077 0.000 1.262 109 Y CB 0.689 39.166 38.460 0.029 0.000 1.100 109 Y HN 0.541 nan 8.280 nan 0.000 0.559 110 T N 1.314 116.011 114.554 0.238 0.000 2.977 110 T HA 0.045 4.395 4.350 -0.000 0.000 0.271 110 T C 0.978 175.736 174.700 0.097 0.000 1.105 110 T CA 1.179 63.370 62.100 0.151 0.000 1.116 110 T CB -0.034 68.924 68.868 0.149 0.000 0.878 110 T HN 0.581 nan 8.240 nan 0.000 0.509 111 A N -0.078 122.795 122.820 0.088 0.000 2.294 111 A HA 0.773 5.093 4.320 -0.000 0.000 0.330 111 A C 0.121 177.643 177.584 -0.103 0.000 1.133 111 A CA -0.479 51.553 52.037 -0.008 0.000 0.836 111 A CB 1.338 20.332 19.000 -0.011 0.000 1.190 111 A HN 0.207 nan 8.150 nan 0.000 0.492 112 S N -1.059 114.497 115.700 -0.240 0.000 2.643 112 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 112 S C -1.396 172.886 174.600 -0.529 0.000 1.166 112 S CA -0.684 57.334 58.200 -0.303 0.000 0.815 112 S CB 0.939 64.083 63.200 -0.093 0.000 1.139 112 S HN 0.807 nan 8.310 nan 0.000 0.472 113 H N 0.081 119.162 119.070 0.018 0.000 2.906 113 H HA 0.549 5.105 4.556 -0.000 0.000 0.337 113 H C -0.388 174.963 175.328 0.038 0.000 1.257 113 H CA -0.591 55.476 56.048 0.031 0.000 1.192 113 H CB 1.343 31.119 29.762 0.023 0.000 1.912 113 H HN 0.549 nan 8.280 nan 0.000 0.573 114 S N 0.156 115.974 115.700 0.197 0.000 2.585 114 S HA 0.185 4.655 4.470 -0.000 0.000 0.277 114 S C 1.269 175.932 174.600 0.106 0.000 1.241 114 S CA -0.707 57.566 58.200 0.120 0.000 1.041 114 S CB 0.292 63.554 63.200 0.104 0.000 0.987 114 S HN 0.503 nan 8.310 nan 0.000 0.512 115 L N 1.815 123.085 121.223 0.079 0.000 2.456 115 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 115 L C 0.667 177.584 176.870 0.078 0.000 1.148 115 L CA 0.476 55.360 54.840 0.073 0.000 0.825 115 L CB -0.348 41.745 42.059 0.058 0.000 0.937 115 L HN 0.635 nan 8.230 nan 0.000 0.450 116 D N -0.567 119.868 120.400 0.057 0.000 2.347 116 D HA -0.005 4.635 4.640 -0.000 0.000 0.235 116 D C 0.940 177.238 176.300 -0.003 0.000 1.149 116 D CA -0.526 53.486 54.000 0.021 0.000 0.850 116 D CB 0.931 41.713 40.800 -0.030 0.000 1.061 116 D HN 0.201 nan 8.370 nan 0.000 0.487 117 Y N 3.454 123.766 120.300 0.020 0.000 2.483 117 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 117 Y C 1.793 177.705 175.900 0.019 0.000 1.143 117 Y CA 0.810 58.919 58.100 0.016 0.000 1.289 117 Y CB -0.211 38.254 38.460 0.008 0.000 0.983 117 Y HN 0.309 nan 8.280 nan 0.000 0.556 118 R N 0.294 120.319 120.500 -0.791 0.000 2.148 118 R HA 0.041 4.380 4.340 -0.000 0.000 0.223 118 R C 0.947 177.123 176.300 -0.207 0.000 1.088 118 R CA 0.717 56.474 56.100 -0.573 0.000 0.985 118 R CB 0.102 30.066 30.300 -0.559 0.000 0.880 118 R HN 0.172 nan 8.270 nan 0.000 0.451 119 R N 0.075 120.501 120.500 -0.124 0.000 2.586 119 R HA 0.165 4.505 4.340 -0.000 0.000 0.306 119 R C 0.476 176.807 176.300 0.050 0.000 1.079 119 R CA 0.160 56.241 56.100 -0.032 0.000 1.083 119 R CB 0.336 30.631 30.300 -0.008 0.000 1.306 119 R HN 0.171 nan 8.270 nan 0.000 0.567 120 R N -0.596 119.936 120.500 0.054 0.000 2.531 120 R HA 0.205 4.545 4.340 -0.000 0.000 0.316 120 R C 1.028 177.414 176.300 0.143 0.000 0.955 120 R CA -0.104 56.056 56.100 0.099 0.000 1.120 120 R CB 0.750 31.083 30.300 0.055 0.000 1.361 120 R HN 0.159 nan 8.270 nan 0.000 0.534 121 Q N 0.218 120.077 119.800 0.099 0.000 2.389 121 Q HA 0.135 4.475 4.340 -0.000 0.000 0.204 121 Q C 1.207 177.222 176.000 0.026 0.000 0.944 121 Q CA 0.862 56.726 55.803 0.102 0.000 0.908 121 Q CB 0.624 29.401 28.738 0.065 0.000 1.002 121 Q HN 0.182 nan 8.270 nan 0.000 0.493 122 A N -0.642 122.181 122.820 0.005 0.000 2.460 122 A HA 0.060 4.380 4.320 -0.000 0.000 0.258 122 A C -0.690 176.915 177.584 0.034 0.000 1.300 122 A CA -0.480 51.498 52.037 -0.098 0.000 0.913 122 A CB -0.190 18.762 19.000 -0.081 0.000 1.031 122 A HN 0.483 nan 8.150 nan 0.000 0.512 123 W N 0.037 121.323 121.300 -0.023 0.000 5.121 123 W HA -0.176 4.484 4.660 -0.000 0.000 0.372 123 W C -0.359 176.190 176.519 0.050 0.000 1.394 123 W CA 0.426 57.765 57.345 -0.011 0.000 0.885 123 W CB -2.572 26.886 29.460 -0.004 0.000 2.520 123 W HN 0.531 nan 8.180 nan 0.000 1.455 124 E N -0.092 120.261 120.200 0.255 0.000 2.415 124 E HA 0.352 4.702 4.350 -0.000 0.000 0.263 124 E C 0.843 177.594 176.600 0.251 0.000 0.995 124 E CA 0.852 57.386 56.400 0.224 0.000 0.915 124 E CB 0.461 30.326 29.700 0.275 0.000 0.951 124 E HN -0.013 nan 8.360 nan 0.000 0.449 125 T N 2.614 117.182 114.554 0.023 0.000 2.900 125 T HA 0.598 4.948 4.350 -0.000 0.000 0.295 125 T C -0.881 173.780 174.700 -0.065 0.000 1.044 125 T CA -0.635 61.455 62.100 -0.016 0.000 0.995 125 T CB 1.062 69.989 68.868 0.098 0.000 1.072 125 T HN 0.251 nan 8.240 nan 0.000 0.473 126 I N 1.813 122.332 120.570 -0.084 0.000 2.439 126 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 126 I C -0.992 175.124 176.117 -0.002 0.000 1.021 126 I CA -0.354 60.903 61.300 -0.070 0.000 1.091 126 I CB 0.587 38.491 38.000 -0.159 0.000 1.242 126 I HN 0.746 nan 8.210 nan 0.000 0.439 127 C N 6.878 126.207 119.300 0.048 0.000 2.319 127 C HA 0.600 5.060 4.460 -0.000 0.000 0.335 127 C C -0.154 174.841 174.990 0.008 0.000 1.274 127 C CA -0.727 58.306 59.018 0.026 0.000 1.806 127 C CB 0.153 27.896 27.740 0.004 0.000 2.329 127 C HN 0.620 nan 8.230 nan 0.000 0.524 128 K N 3.611 124.023 120.400 0.020 0.000 2.427 128 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 128 K C -2.805 173.817 176.600 0.036 0.000 0.931 128 K CA -1.342 54.957 56.287 0.019 0.000 0.793 128 K CB 2.179 34.688 32.500 0.015 0.000 1.211 128 K HN 0.305 nan 8.250 nan 0.000 0.426 129 P HA 0.219 nan 4.420 nan 0.000 0.272 129 P C -0.633 176.703 177.300 0.060 0.000 1.240 129 P CA -0.165 62.963 63.100 0.047 0.000 0.791 129 P CB 0.650 32.369 31.700 0.031 0.000 0.978 130 I N 0.071 120.694 120.570 0.090 0.000 2.582 130 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 130 I C -0.859 175.323 176.117 0.109 0.000 1.066 130 I CA -1.032 60.329 61.300 0.101 0.000 1.053 130 I CB 2.415 40.515 38.000 0.167 0.000 1.241 130 I HN -0.066 nan 8.210 nan 0.000 0.421 131 V N 6.612 126.572 119.914 0.078 0.000 2.525 131 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 131 V C -0.508 175.630 176.094 0.074 0.000 1.034 131 V CA -0.516 61.828 62.300 0.073 0.000 0.863 131 V CB 2.193 34.043 31.823 0.044 0.000 0.999 131 V HN 0.374 nan 8.190 nan 0.000 0.423 132 I N 4.046 124.677 120.570 0.101 0.000 2.355 132 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 132 I C 0.602 176.767 176.117 0.081 0.000 0.999 132 I CA -0.507 60.851 61.300 0.096 0.000 1.163 132 I CB 1.363 39.455 38.000 0.154 0.000 1.316 132 I HN 0.646 nan 8.210 nan 0.000 0.454 133 E N 3.788 124.027 120.200 0.066 0.000 2.620 133 E HA 0.138 4.488 4.350 -0.000 0.000 0.255 133 E C -0.581 176.067 176.600 0.080 0.000 1.346 133 E CA -0.702 55.735 56.400 0.063 0.000 1.013 133 E CB 0.801 30.530 29.700 0.049 0.000 1.131 133 E HN 0.416 nan 8.360 nan 0.000 0.608 134 D N 1.276 121.725 120.400 0.081 0.000 2.399 134 D HA -0.009 4.631 4.640 -0.000 0.000 0.241 134 D C -0.113 176.256 176.300 0.115 0.000 1.133 134 D CA 0.542 54.605 54.000 0.105 0.000 0.890 134 D CB 0.391 41.254 40.800 0.105 0.000 1.201 134 D HN 0.375 nan 8.370 nan 0.000 0.432 135 D N -0.503 119.988 120.400 0.151 0.000 2.981 135 D HA -0.152 4.488 4.640 -0.000 0.000 0.223 135 D C -0.487 175.897 176.300 0.141 0.000 1.151 135 D CA 0.392 54.475 54.000 0.138 0.000 0.827 135 D CB -0.987 39.864 40.800 0.085 0.000 1.101 135 D HN 0.077 nan 8.370 nan 0.000 0.426 136 V N 0.601 120.609 119.914 0.156 0.000 2.509 136 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 136 V C 0.229 176.486 176.094 0.271 0.000 1.047 136 V CA -0.486 61.918 62.300 0.173 0.000 0.952 136 V CB 1.617 33.518 31.823 0.130 0.000 0.988 136 V HN 0.217 nan 8.190 nan 0.000 0.469 137 W N 7.098 128.431 121.300 0.054 0.000 2.361 137 W HA 0.647 5.307 4.660 -0.000 0.000 0.314 137 W C -0.945 175.605 176.519 0.052 0.000 1.041 137 W CA -1.738 55.644 57.345 0.062 0.000 1.241 137 W CB 0.772 30.262 29.460 0.050 0.000 1.279 137 W HN 0.361 nan 8.180 nan 0.000 0.436 138 I N 6.908 127.629 120.570 0.251 0.000 2.362 138 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 138 I C 1.242 177.328 176.117 -0.050 0.000 0.994 138 I CA -0.817 60.475 61.300 -0.013 0.000 1.158 138 I CB 1.060 39.104 38.000 0.074 0.000 1.315 138 I HN 0.577 nan 8.210 nan 0.000 0.451 139 G N 3.999 112.637 108.800 -0.270 0.000 2.683 139 G HA2 0.374 4.334 3.960 -0.000 0.000 0.260 139 G HA3 0.374 4.334 3.960 -0.000 0.000 0.260 139 G C 0.262 175.163 174.900 0.002 0.000 1.238 139 G CA -0.313 44.681 45.100 -0.177 0.000 0.934 139 G HN 0.730 nan 8.290 nan 0.000 0.534 140 G N -1.543 107.284 108.800 0.044 0.000 2.444 140 G HA2 0.348 4.308 3.960 -0.000 0.000 0.268 140 G HA3 0.348 4.308 3.960 -0.000 0.000 0.268 140 G C 0.473 175.388 174.900 0.025 0.000 1.203 140 G CA 0.261 45.401 45.100 0.067 0.000 0.835 140 G HN 1.038 nan 8.290 nan 0.000 0.543 141 N N -0.784 117.936 118.700 0.033 0.000 2.725 141 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 141 N C -0.007 175.490 175.510 -0.021 0.000 1.103 141 N CA 0.806 53.864 53.050 0.013 0.000 0.707 141 N CB -1.116 37.381 38.487 0.015 0.000 1.043 141 N HN 0.366 nan 8.380 nan 0.000 0.553 142 V N 0.202 120.092 119.914 -0.039 0.000 2.607 142 V HA 0.425 4.545 4.120 -0.000 0.000 0.289 142 V C 0.830 176.836 176.094 -0.146 0.000 1.053 142 V CA -0.667 61.577 62.300 -0.092 0.000 0.996 142 V CB 1.834 33.589 31.823 -0.113 0.000 0.995 142 V HN 0.021 nan 8.190 nan 0.000 0.476 143 V N 5.837 125.643 119.914 -0.181 0.000 2.435 143 V HA 0.476 4.596 4.120 -0.000 0.000 0.290 143 V C -0.137 175.759 176.094 -0.330 0.000 1.030 143 V CA -0.347 61.773 62.300 -0.300 0.000 0.881 143 V CB 1.627 33.331 31.823 -0.197 0.000 0.983 143 V HN 0.639 nan 8.190 nan 0.000 0.445 144 I N 5.342 125.623 120.570 -0.482 0.000 2.382 144 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 144 I C 0.041 175.979 176.117 -0.297 0.000 1.007 144 I CA -0.422 60.615 61.300 -0.438 0.000 1.142 144 I CB 1.297 38.850 38.000 -0.744 0.000 1.289 144 I HN 0.594 nan 8.210 nan 0.000 0.453 145 N N 5.156 123.774 118.700 -0.137 0.000 2.364 145 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 145 N C -0.282 175.228 175.510 -0.000 0.000 1.263 145 N CA -0.492 52.557 53.050 -0.003 0.000 0.959 145 N CB 0.704 39.215 38.487 0.041 0.000 1.204 145 N HN 0.569 nan 8.380 nan 0.000 0.550 146 Q N -1.105 118.722 119.800 0.045 0.000 2.373 146 Q HA 0.348 4.688 4.340 -0.000 0.000 0.255 146 Q C 0.511 176.522 176.000 0.018 0.000 0.980 146 Q CA -0.097 55.730 55.803 0.040 0.000 0.882 146 Q CB 0.373 29.139 28.738 0.046 0.000 1.249 146 Q HN 0.777 nan 8.270 nan 0.000 0.438 147 G N 0.788 109.600 108.800 0.020 0.000 2.147 147 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.244 147 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.244 147 G C -0.300 174.602 174.900 0.003 0.000 1.005 147 G CA 0.048 45.155 45.100 0.013 0.000 0.713 147 G HN 0.546 nan 8.290 nan 0.000 0.515 148 V N 0.318 120.229 119.914 -0.005 0.000 2.581 148 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 148 V C 0.357 176.441 176.094 -0.016 0.000 1.041 148 V CA -0.160 62.127 62.300 -0.022 0.000 0.907 148 V CB 2.108 33.899 31.823 -0.054 0.000 0.994 148 V HN 0.295 nan 8.190 nan 0.000 0.442 149 T N 5.714 120.259 114.554 -0.014 0.000 2.812 149 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 149 T C -0.375 174.319 174.700 -0.010 0.000 0.990 149 T CA -0.158 61.941 62.100 -0.002 0.000 0.960 149 T CB 0.928 69.799 68.868 0.006 0.000 0.948 149 T HN 0.374 nan 8.240 nan 0.000 0.438 150 I N 2.891 123.458 120.570 -0.004 0.000 2.312 150 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 150 I C 1.288 177.414 176.117 0.015 0.000 1.008 150 I CA -0.732 60.565 61.300 -0.006 0.000 1.226 150 I CB 1.045 39.036 38.000 -0.016 0.000 1.371 150 I HN 0.692 nan 8.210 nan 0.000 0.468 151 G N 4.671 113.478 108.800 0.011 0.000 2.484 151 G HA2 0.339 4.299 3.960 -0.000 0.000 0.235 151 G HA3 0.339 4.299 3.960 -0.000 0.000 0.235 151 G C 0.389 175.308 174.900 0.031 0.000 1.282 151 G CA -0.383 44.728 45.100 0.019 0.000 0.857 151 G HN 0.828 nan 8.290 nan 0.000 0.571 152 A N 1.716 124.558 122.820 0.036 0.000 2.561 152 A HA 0.365 4.685 4.320 -0.000 0.000 0.234 152 A C 1.403 179.016 177.584 0.049 0.000 1.055 152 A CA 0.731 52.797 52.037 0.047 0.000 0.756 152 A CB -0.164 18.863 19.000 0.044 0.000 0.986 152 A HN 1.194 nan 8.150 nan 0.000 0.505 153 R N -0.032 120.507 120.500 0.064 0.000 3.875 153 R HA -0.136 4.204 4.340 -0.000 0.000 0.321 153 R C 0.205 176.547 176.300 0.070 0.000 1.196 153 R CA 0.858 56.999 56.100 0.067 0.000 0.868 153 R CB -2.464 27.864 30.300 0.047 0.000 1.333 153 R HN 0.606 nan 8.270 nan 0.000 0.522 154 S N -0.469 115.271 115.700 0.066 0.000 2.693 154 S HA 0.668 5.138 4.470 -0.000 0.000 0.276 154 S C 0.123 174.762 174.600 0.064 0.000 1.192 154 S CA -0.611 57.618 58.200 0.049 0.000 0.994 154 S CB 2.143 65.355 63.200 0.021 0.000 1.012 154 S HN 0.099 nan 8.310 nan 0.000 0.550 155 V N 1.863 121.785 119.914 0.014 0.000 2.638 155 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 155 V C -0.843 175.164 176.094 -0.144 0.000 1.052 155 V CA -0.687 61.581 62.300 -0.054 0.000 0.885 155 V CB 1.838 33.631 31.823 -0.051 0.000 0.999 155 V HN 0.617 nan 8.190 nan 0.000 0.424 156 V N 3.564 123.345 119.914 -0.222 0.000 2.417 156 V HA 0.736 4.856 4.120 -0.000 0.000 0.291 156 V C 0.654 176.564 176.094 -0.306 0.000 1.024 156 V CA -0.568 61.602 62.300 -0.216 0.000 0.861 156 V CB 1.624 33.348 31.823 -0.165 0.000 0.985 156 V HN 1.041 nan 8.190 nan 0.000 0.436 157 A N 3.932 126.608 122.820 -0.241 0.000 2.425 157 A HA 0.698 5.018 4.320 -0.000 0.000 0.242 157 A C 0.832 178.300 177.584 -0.192 0.000 1.077 157 A CA 0.272 52.164 52.037 -0.240 0.000 0.781 157 A CB 0.252 19.159 19.000 -0.156 0.000 1.020 157 A HN 1.474 nan 8.150 nan 0.000 0.494 158 A N 1.186 123.905 122.820 -0.168 0.000 2.540 158 A HA 0.376 4.696 4.320 -0.000 0.000 0.239 158 A C 1.021 178.562 177.584 -0.071 0.000 1.061 158 A CA 0.854 52.831 52.037 -0.099 0.000 0.758 158 A CB -0.564 18.404 19.000 -0.055 0.000 0.991 158 A HN 2.044 nan 8.150 nan 0.000 0.502 159 N N -0.231 118.436 118.700 -0.055 0.000 2.850 159 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 159 N C -0.016 175.463 175.510 -0.051 0.000 1.060 159 N CA 1.187 54.212 53.050 -0.041 0.000 0.825 159 N CB -1.843 36.629 38.487 -0.025 0.000 1.132 159 N HN 0.823 nan 8.380 nan 0.000 0.564 160 S N -0.900 114.756 115.700 -0.073 0.000 2.617 160 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 160 S C 0.311 174.864 174.600 -0.078 0.000 1.292 160 S CA -0.591 57.564 58.200 -0.075 0.000 1.010 160 S CB 2.357 65.503 63.200 -0.091 0.000 0.944 160 S HN 0.146 nan 8.310 nan 0.000 0.536 161 V N 2.318 122.193 119.914 -0.065 0.000 2.334 161 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 161 V C -0.462 175.589 176.094 -0.071 0.000 1.016 161 V CA -0.659 61.602 62.300 -0.065 0.000 0.832 161 V CB 1.324 33.130 31.823 -0.028 0.000 0.999 161 V HN 0.725 nan 8.190 nan 0.000 0.439 162 V N 5.642 125.496 119.914 -0.101 0.000 2.348 162 V HA 0.349 4.469 4.120 -0.000 0.000 0.270 162 V C 0.700 176.748 176.094 -0.076 0.000 1.037 162 V CA -0.254 61.988 62.300 -0.096 0.000 0.872 162 V CB 1.250 32.993 31.823 -0.133 0.000 1.002 162 V HN 0.851 nan 8.190 nan 0.000 0.464 163 N N 3.004 121.675 118.700 -0.048 0.000 2.348 163 N HA 0.097 4.837 4.740 -0.000 0.000 0.183 163 N C 0.447 175.942 175.510 -0.024 0.000 1.094 163 N CA 0.215 53.248 53.050 -0.027 0.000 0.885 163 N CB 0.696 39.175 38.487 -0.013 0.000 1.065 163 N HN 0.889 nan 8.380 nan 0.000 0.472 164 Q N -0.688 119.094 119.800 -0.030 0.000 2.626 164 Q HA 0.369 4.709 4.340 -0.000 0.000 0.300 164 Q C -1.613 174.370 176.000 -0.028 0.000 0.988 164 Q CA -0.819 54.970 55.803 -0.023 0.000 0.761 164 Q CB 0.803 29.532 28.738 -0.015 0.000 1.494 164 Q HN -0.232 nan 8.270 nan 0.000 0.439 165 D N 0.567 120.955 120.400 -0.020 0.000 2.515 165 D HA 0.182 4.822 4.640 -0.000 0.000 0.232 165 D C -0.753 175.534 176.300 -0.022 0.000 1.157 165 D CA 0.403 54.392 54.000 -0.019 0.000 0.871 165 D CB 0.787 41.581 40.800 -0.010 0.000 1.200 165 D HN 0.297 nan 8.370 nan 0.000 0.466 166 V N 4.322 124.222 119.914 -0.023 0.000 2.409 166 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 166 V C -2.116 173.971 176.094 -0.012 0.000 1.020 166 V CA -1.631 60.656 62.300 -0.023 0.000 0.848 166 V CB 1.844 33.647 31.823 -0.033 0.000 0.990 166 V HN 0.454 nan 8.190 nan 0.000 0.430 167 P HA 0.313 nan 4.420 nan 0.000 0.272 167 P C -2.686 174.617 177.300 0.004 0.000 1.223 167 P CA -1.579 61.520 63.100 -0.001 0.000 0.784 167 P CB -0.054 31.645 31.700 -0.002 0.000 0.923 168 P HA 0.015 nan 4.420 nan 0.000 0.271 168 P C -0.533 176.776 177.300 0.015 0.000 1.233 168 P CA 0.296 63.406 63.100 0.016 0.000 0.789 168 P CB -0.236 31.474 31.700 0.017 0.000 0.951 169 D N -2.256 118.158 120.400 0.022 0.000 2.701 169 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 169 D C -0.701 175.608 176.300 0.017 0.000 1.155 169 D CA 1.243 55.256 54.000 0.022 0.000 0.649 169 D CB -1.875 38.935 40.800 0.018 0.000 1.050 169 D HN 0.251 nan 8.370 nan 0.000 0.425 170 T N 0.030 114.592 114.554 0.014 0.000 2.893 170 T HA 0.550 4.900 4.350 -0.000 0.000 0.293 170 T C -0.733 173.964 174.700 -0.005 0.000 1.027 170 T CA -0.797 61.304 62.100 0.003 0.000 0.988 170 T CB 1.924 70.789 68.868 -0.005 0.000 1.043 170 T HN 0.136 nan 8.240 nan 0.000 0.461 171 L N 5.186 126.401 121.223 -0.013 0.000 2.275 171 L HA 0.800 5.140 4.340 -0.000 0.000 0.288 171 L C -0.555 176.287 176.870 -0.047 0.000 1.046 171 L CA -0.496 54.322 54.840 -0.036 0.000 0.805 171 L CB 0.640 42.681 42.059 -0.029 0.000 1.193 171 L HN 0.524 nan 8.230 nan 0.000 0.426 172 V N 2.102 121.975 119.914 -0.068 0.000 2.914 172 V HA 1.101 5.221 4.120 -0.000 0.000 0.314 172 V C -0.121 175.922 176.094 -0.086 0.000 1.084 172 V CA 0.039 62.299 62.300 -0.066 0.000 0.963 172 V CB 1.265 33.051 31.823 -0.061 0.000 1.025 172 V HN 1.032 nan 8.190 nan 0.000 0.432 173 G N 0.002 108.760 108.800 -0.071 0.000 2.704 173 G HA2 0.932 4.892 3.960 -0.000 0.000 0.293 173 G HA3 0.932 4.892 3.960 -0.000 0.000 0.293 173 G C -0.213 174.653 174.900 -0.057 0.000 1.421 173 G CA 0.034 45.089 45.100 -0.074 0.000 0.870 173 G HN 2.271 nan 8.290 nan 0.000 0.492 174 G N -1.052 107.714 108.800 -0.056 0.000 2.462 174 G HA2 0.428 4.388 3.960 -0.000 0.000 0.685 174 G HA3 0.428 4.388 3.960 -0.000 0.000 0.685 174 G C -0.642 174.235 174.900 -0.039 0.000 1.295 174 G CA -0.085 44.990 45.100 -0.041 0.000 0.941 174 G HN 1.347 nan 8.290 nan 0.000 0.554 175 T N 3.005 117.542 114.554 -0.028 0.000 2.985 175 T HA 0.641 4.991 4.350 -0.000 0.000 0.315 175 T C -1.728 172.963 174.700 -0.015 0.000 1.001 175 T CA -0.375 61.711 62.100 -0.022 0.000 1.016 175 T CB 1.730 70.589 68.868 -0.016 0.000 0.993 175 T HN 0.780 nan 8.240 nan 0.000 0.454 176 P HA 0.573 nan 4.420 nan 0.000 0.274 176 P C -0.360 176.922 177.300 -0.030 0.000 1.256 176 P CA -0.685 62.402 63.100 -0.022 0.000 0.795 176 P CB 0.546 32.236 31.700 -0.016 0.000 1.038 177 A N 1.618 124.414 122.820 -0.040 0.000 2.540 177 A HA 0.270 4.590 4.320 -0.000 0.000 0.239 177 A C 0.712 178.274 177.584 -0.037 0.000 1.061 177 A CA 0.003 52.012 52.037 -0.047 0.000 0.758 177 A CB -0.282 18.682 19.000 -0.060 0.000 0.991 177 A HN 0.731 nan 8.150 nan 0.000 0.502 178 R N 2.591 123.069 120.500 -0.036 0.000 2.750 178 R HA 0.543 4.883 4.340 -0.000 0.000 0.281 178 R C -1.074 175.207 176.300 -0.031 0.000 0.972 178 R CA -0.967 55.116 56.100 -0.029 0.000 0.912 178 R CB 0.846 31.132 30.300 -0.023 0.000 1.187 178 R HN 0.448 nan 8.270 nan 0.000 0.464 179 I N 4.579 125.134 120.570 -0.025 0.000 2.668 179 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 179 I C 1.260 177.363 176.117 -0.023 0.000 1.168 179 I CA 0.263 61.549 61.300 -0.024 0.000 1.424 179 I CB 0.469 38.459 38.000 -0.017 0.000 1.377 179 I HN 0.806 nan 8.210 nan 0.000 0.560 180 L N 6.097 127.305 121.223 -0.026 0.000 2.269 180 L HA 0.182 4.522 4.340 -0.000 0.000 0.200 180 L C 1.022 177.882 176.870 -0.016 0.000 1.069 180 L CA 0.445 55.271 54.840 -0.024 0.000 0.804 180 L CB 0.170 42.209 42.059 -0.033 0.000 0.987 180 L HN 0.651 nan 8.230 nan 0.000 0.468 181 R N -0.762 119.730 120.500 -0.014 0.000 2.690 181 R HA 0.223 4.563 4.340 -0.000 0.000 0.269 181 R C -1.322 174.976 176.300 -0.004 0.000 1.037 181 R CA -0.477 55.619 56.100 -0.007 0.000 0.877 181 R CB 1.615 31.913 30.300 -0.004 0.000 1.255 181 R HN -0.097 nan 8.270 nan 0.000 0.467 182 S N 2.487 118.187 115.700 0.000 0.000 2.513 182 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 182 S C 0.752 175.357 174.600 0.009 0.000 1.254 182 S CA -0.717 57.485 58.200 0.004 0.000 1.053 182 S CB 0.688 63.890 63.200 0.003 0.000 0.958 182 S HN 0.571 nan 8.310 nan 0.000 0.491 183 L N 2.200 123.430 121.223 0.013 0.000 2.607 183 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 183 L C 0.950 177.831 176.870 0.017 0.000 1.123 183 L CA -0.178 54.674 54.840 0.020 0.000 0.890 183 L CB -0.263 41.815 42.059 0.030 0.000 1.103 183 L HN 0.504 nan 8.230 nan 0.000 0.468 184 K N 0.475 120.883 120.400 0.013 0.000 2.138 184 K HA 0.125 4.445 4.320 -0.000 0.000 0.251 184 K C -0.020 176.585 176.600 0.008 0.000 1.015 184 K CA -0.109 56.184 56.287 0.010 0.000 0.917 184 K CB 0.535 33.040 32.500 0.008 0.000 1.021 184 K HN -0.172 nan 8.250 nan 0.000 0.485 185 D N 0.000 120.404 120.400 0.007 0.000 6.856 185 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 185 D CA 0.000 54.003 54.000 0.005 0.000 0.868 185 D CB 0.000 40.802 40.800 0.003 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683