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 1eyx_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVIS NADAKAAYVG GSDLQALRTF ISDGNKRLDA VNYIVSNSSC DATA SEQUENCE IVSDAISGMI CENPGLITPG GXCYTNRRMA ACLRDGEIIL RYISYALLAG DATA SEQUENCE DSSVLEDRCL NGLKETYIAL GVPTNSTVRA VSIMKAAVGA FISNTASQRK DATA SEQUENCE GEVIEGDCSA LAAEIASYCD RISAAVS 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 L N 1.540 122.761 121.223 -0.004 0.000 2.304 2 L HA 0.796 5.137 4.340 0.000 0.000 0.268 2 L C -0.601 176.276 176.870 0.011 0.000 1.010 2 L CA -0.674 54.167 54.840 0.001 0.000 0.813 2 L CB 1.795 43.858 42.059 0.007 0.000 1.315 2 L HN 0.894 nan 8.230 nan 0.000 0.445 3 D N -0.658 119.753 120.400 0.019 0.000 2.758 3 D HA 0.483 5.123 4.640 0.000 0.000 0.262 3 D C 0.627 176.944 176.300 0.029 0.000 1.113 3 D CA -0.233 53.788 54.000 0.034 0.000 1.114 3 D CB 0.895 41.712 40.800 0.027 0.000 1.363 3 D HN 0.447 nan 8.370 nan 0.000 0.617 4 A N -0.845 121.964 122.820 -0.019 0.000 1.940 4 A HA -0.082 4.238 4.320 0.000 0.000 0.219 4 A C 1.891 179.360 177.584 -0.193 0.000 1.176 4 A CA 1.258 53.198 52.037 -0.161 0.000 0.631 4 A CB -1.145 17.536 19.000 -0.532 0.000 0.814 4 A HN 0.515 nan 8.150 nan 0.000 0.446 5 F N 0.529 120.334 119.950 -0.242 0.000 2.179 5 F HA -0.077 4.450 4.527 0.000 0.000 0.292 5 F C 2.843 178.582 175.800 -0.103 0.000 1.089 5 F CA 1.160 59.058 58.000 -0.169 0.000 1.295 5 F CB -0.211 38.683 39.000 -0.176 0.000 1.041 5 F HN 0.286 nan 8.300 nan 0.000 0.487 6 S N 0.281 116.046 115.700 0.109 0.000 2.515 6 S HA -0.142 4.328 4.470 0.000 0.000 0.231 6 S C 1.807 176.415 174.600 0.013 0.000 0.987 6 S CA 0.658 58.882 58.200 0.040 0.000 0.936 6 S CB -0.426 62.785 63.200 0.017 0.000 0.766 6 S HN 0.267 nan 8.310 nan 0.000 0.528 7 R N 1.581 122.085 120.500 0.006 0.000 2.119 7 R HA 0.195 4.535 4.340 0.000 0.000 0.222 7 R C 1.745 178.036 176.300 -0.015 0.000 1.088 7 R CA 1.249 57.347 56.100 -0.004 0.000 0.984 7 R CB -1.054 29.245 30.300 -0.002 0.000 0.884 7 R HN 0.314 nan 8.270 nan 0.000 0.447 8 V N 0.458 120.353 119.914 -0.031 0.000 2.488 8 V HA -0.099 4.021 4.120 0.000 0.000 0.246 8 V C 1.942 178.024 176.094 -0.020 0.000 1.046 8 V CA 0.990 63.269 62.300 -0.036 0.000 1.053 8 V CB -0.348 31.434 31.823 -0.068 0.000 0.679 8 V HN 0.190 nan 8.190 nan 0.000 0.458 9 I N 0.253 120.816 120.570 -0.012 0.000 2.286 9 I HA -0.160 4.010 4.170 0.000 0.000 0.248 9 I C 2.568 178.673 176.117 -0.020 0.000 1.115 9 I CA 1.320 62.612 61.300 -0.014 0.000 1.392 9 I CB -1.304 36.692 38.000 -0.007 0.000 1.065 9 I HN 0.210 nan 8.210 nan 0.000 0.418 10 S N 0.872 116.564 115.700 -0.014 0.000 2.368 10 S HA -0.123 4.347 4.470 0.000 0.000 0.224 10 S C 1.775 176.367 174.600 -0.012 0.000 1.029 10 S CA 1.138 59.329 58.200 -0.013 0.000 0.988 10 S CB -0.234 62.961 63.200 -0.008 0.000 0.838 10 S HN 0.483 nan 8.310 nan 0.000 0.462 11 N N 1.455 120.149 118.700 -0.010 0.000 2.270 11 N HA 0.079 4.819 4.740 0.000 0.000 0.181 11 N C 1.637 177.143 175.510 -0.007 0.000 1.016 11 N CA 1.032 54.078 53.050 -0.008 0.000 0.870 11 N CB -0.307 38.175 38.487 -0.007 0.000 0.979 11 N HN 0.402 nan 8.380 nan 0.000 0.431 12 A N 0.501 123.315 122.820 -0.010 0.000 2.021 12 A HA -0.079 4.241 4.320 0.000 0.000 0.216 12 A C 1.924 179.499 177.584 -0.015 0.000 1.163 12 A CA 1.155 53.188 52.037 -0.007 0.000 0.676 12 A CB -0.317 18.680 19.000 -0.005 0.000 0.818 12 A HN 0.194 nan 8.150 nan 0.000 0.453 13 D N 0.379 120.763 120.400 -0.026 0.000 2.144 13 D HA -0.055 4.585 4.640 0.000 0.000 0.199 13 D C 1.920 178.208 176.300 -0.020 0.000 0.984 13 D CA 1.449 55.429 54.000 -0.033 0.000 0.834 13 D CB -0.159 40.619 40.800 -0.037 0.000 0.955 13 D HN 0.315 nan 8.370 nan 0.000 0.465 14 A N 0.067 122.880 122.820 -0.012 0.000 2.024 14 A HA -0.170 4.150 4.320 0.000 0.000 0.220 14 A C 1.954 179.537 177.584 -0.002 0.000 1.164 14 A CA 1.383 53.416 52.037 -0.007 0.000 0.643 14 A CB -0.316 18.682 19.000 -0.005 0.000 0.806 14 A HN 0.275 nan 8.150 nan 0.000 0.451 15 K N -1.542 118.859 120.400 0.001 0.000 2.358 15 K HA 0.455 4.775 4.320 0.000 0.000 0.197 15 K C 0.525 177.133 176.600 0.013 0.000 1.025 15 K CA 0.420 56.712 56.287 0.008 0.000 1.104 15 K CB 0.259 32.767 32.500 0.013 0.000 0.855 15 K HN 0.575 nan 8.250 nan 0.000 0.531 16 A N 1.071 123.893 122.820 0.002 0.000 2.745 16 A HA -0.205 4.115 4.320 0.000 0.000 0.296 16 A C 0.158 177.762 177.584 0.033 0.000 1.500 16 A CA 0.890 52.927 52.037 0.001 0.000 0.766 16 A CB -1.907 17.099 19.000 0.010 0.000 1.030 16 A HN 0.378 nan 8.150 nan 0.000 0.489 17 A N -0.165 122.676 122.820 0.035 0.000 2.343 17 A HA 0.706 5.026 4.320 0.000 0.000 0.316 17 A C -0.080 177.568 177.584 0.108 0.000 1.104 17 A CA -0.655 51.445 52.037 0.105 0.000 0.768 17 A CB 0.475 19.522 19.000 0.079 0.000 1.213 17 A HN 0.890 nan 8.150 nan 0.000 0.456 18 Y N 0.863 121.164 120.300 0.002 0.000 2.641 18 Y HA 0.132 4.682 4.550 0.000 0.000 0.351 18 Y C 0.994 176.896 175.900 0.003 0.000 1.269 18 Y CA 0.626 58.728 58.100 0.003 0.000 1.485 18 Y CB 0.296 38.758 38.460 0.004 0.000 1.364 18 Y HN 0.373 nan 8.280 nan 0.000 0.651 19 V N 2.376 122.377 119.914 0.144 0.000 2.432 19 V HA 0.541 4.661 4.120 0.000 0.000 0.275 19 V C 0.589 176.736 176.094 0.087 0.000 1.043 19 V CA 0.249 62.598 62.300 0.082 0.000 0.925 19 V CB 0.586 32.437 31.823 0.047 0.000 0.985 19 V HN 0.957 nan 8.190 nan 0.000 0.466 20 G N 2.865 111.700 108.800 0.059 0.000 3.212 20 G HA2 0.547 4.507 3.960 0.000 0.000 0.188 20 G HA3 0.547 4.507 3.960 0.000 0.000 0.188 20 G C 1.012 175.928 174.900 0.026 0.000 1.254 20 G CA 0.149 45.275 45.100 0.044 0.000 0.957 20 G HN 0.806 nan 8.290 nan 0.000 0.596 21 G N -0.036 108.775 108.800 0.019 0.000 2.587 21 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 21 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 21 G C 2.071 176.975 174.900 0.007 0.000 1.240 21 G CA 2.158 47.266 45.100 0.012 0.000 0.794 21 G HN 0.782 nan 8.290 nan 0.000 0.580 22 S N 0.540 116.243 115.700 0.006 0.000 2.381 22 S HA -0.208 4.262 4.470 0.000 0.000 0.230 22 S C 1.970 176.566 174.600 -0.007 0.000 1.052 22 S CA 2.298 60.499 58.200 0.001 0.000 1.068 22 S CB -0.469 62.733 63.200 0.003 0.000 0.918 22 S HN 0.523 nan 8.310 nan 0.000 0.448 23 D N -0.072 120.323 120.400 -0.008 0.000 2.271 23 D HA 0.036 4.676 4.640 0.000 0.000 0.206 23 D C 1.800 178.076 176.300 -0.039 0.000 0.967 23 D CA 0.303 54.288 54.000 -0.025 0.000 0.867 23 D CB -0.217 40.571 40.800 -0.019 0.000 0.960 23 D HN 0.315 nan 8.370 nan 0.000 0.509 24 L N 1.131 122.344 121.223 -0.017 0.000 2.156 24 L HA -0.104 4.237 4.340 0.000 0.000 0.208 24 L C 2.324 179.184 176.870 -0.016 0.000 1.095 24 L CA 1.307 56.139 54.840 -0.013 0.000 0.770 24 L CB -0.504 41.564 42.059 0.015 0.000 0.914 24 L HN -0.159 nan 8.230 nan 0.000 0.439 25 Q N -0.175 119.620 119.800 -0.009 0.000 2.002 25 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 25 Q C 2.290 178.285 176.000 -0.007 0.000 0.988 25 Q CA 2.428 58.230 55.803 -0.001 0.000 0.843 25 Q CB -0.633 28.105 28.738 0.001 0.000 0.908 25 Q HN 0.486 nan 8.270 nan 0.000 0.420 26 A N -0.105 122.701 122.820 -0.023 0.000 1.940 26 A HA -0.150 4.170 4.320 0.000 0.000 0.219 26 A C 2.155 179.711 177.584 -0.046 0.000 1.176 26 A CA 1.530 53.553 52.037 -0.023 0.000 0.631 26 A CB -0.753 18.227 19.000 -0.032 0.000 0.814 26 A HN 0.453 nan 8.150 nan 0.000 0.446 27 L N -1.624 119.519 121.223 -0.134 0.000 2.313 27 L HA -0.074 4.266 4.340 0.000 0.000 0.214 27 L C 2.710 179.543 176.870 -0.063 0.000 1.119 27 L CA 0.752 55.410 54.840 -0.302 0.000 0.809 27 L CB -0.314 41.414 42.059 -0.551 0.000 0.933 27 L HN 0.352 nan 8.230 nan 0.000 0.449 28 R N -0.820 119.687 120.500 0.012 0.000 2.115 28 R HA -0.081 4.259 4.340 0.000 0.000 0.226 28 R C 2.209 178.565 176.300 0.093 0.000 1.100 28 R CA 1.570 57.715 56.100 0.076 0.000 0.980 28 R CB -0.356 29.975 30.300 0.052 0.000 0.875 28 R HN 0.226 nan 8.270 nan 0.000 0.445 29 T N 0.563 115.160 114.554 0.072 0.000 2.857 29 T HA -0.097 4.253 4.350 0.000 0.000 0.266 29 T C 1.310 176.068 174.700 0.097 0.000 1.048 29 T CA 0.879 63.018 62.100 0.065 0.000 1.139 29 T CB -0.256 68.635 68.868 0.037 0.000 0.874 29 T HN 0.159 nan 8.240 nan 0.000 0.455 30 F N 1.902 121.844 119.950 -0.014 0.000 2.120 30 F HA -0.202 4.325 4.527 0.000 0.000 0.300 30 F C 1.853 177.708 175.800 0.091 0.000 1.095 30 F CA 1.182 59.198 58.000 0.026 0.000 1.249 30 F CB -0.195 38.790 39.000 -0.026 0.000 0.995 30 F HN 0.034 nan 8.300 nan 0.000 0.480 31 I N -0.181 120.613 120.570 0.373 0.000 2.133 31 I HA -0.263 3.907 4.170 0.000 0.000 0.238 31 I C 2.543 178.730 176.117 0.116 0.000 1.074 31 I CA 1.513 62.978 61.300 0.276 0.000 1.342 31 I CB -1.820 36.329 38.000 0.248 0.000 1.053 31 I HN 0.084 nan 8.210 nan 0.000 0.404 32 S N 1.066 116.817 115.700 0.085 0.000 2.369 32 S HA -0.233 4.237 4.470 0.000 0.000 0.225 32 S C 1.444 176.047 174.600 0.005 0.000 1.043 32 S CA 1.939 60.163 58.200 0.040 0.000 1.074 32 S CB -0.466 62.754 63.200 0.034 0.000 0.962 32 S HN 0.447 nan 8.310 nan 0.000 0.433 33 D N 0.691 121.076 120.400 -0.025 0.000 2.363 33 D HA 0.160 4.800 4.640 0.000 0.000 0.226 33 D C 1.820 178.047 176.300 -0.122 0.000 1.020 33 D CA 0.432 54.391 54.000 -0.069 0.000 0.892 33 D CB -0.708 40.041 40.800 -0.086 0.000 0.900 33 D HN 0.444 nan 8.370 nan 0.000 0.531 34 G N 0.875 109.609 108.800 -0.110 0.000 2.485 34 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 34 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 34 G C 1.664 176.508 174.900 -0.092 0.000 1.115 34 G CA 0.427 45.446 45.100 -0.135 0.000 0.751 34 G HN 0.236 nan 8.290 nan 0.000 0.567 35 N N 0.471 119.137 118.700 -0.057 0.000 2.331 35 N HA -0.019 4.721 4.740 0.000 0.000 0.180 35 N C 2.158 177.623 175.510 -0.075 0.000 1.019 35 N CA 0.615 53.635 53.050 -0.050 0.000 0.881 35 N CB -0.100 38.372 38.487 -0.025 0.000 0.972 35 N HN 0.415 nan 8.380 nan 0.000 0.435 36 K N 0.876 121.227 120.400 -0.081 0.000 2.097 36 K HA -0.099 4.221 4.320 0.000 0.000 0.206 36 K C 2.039 178.563 176.600 -0.127 0.000 1.049 36 K CA 0.628 56.865 56.287 -0.084 0.000 0.933 36 K CB -0.031 32.432 32.500 -0.061 0.000 0.717 36 K HN 0.142 nan 8.250 nan 0.000 0.442 37 R N 1.534 121.946 120.500 -0.146 0.000 2.073 37 R HA -0.069 4.271 4.340 0.000 0.000 0.234 37 R C 2.321 178.544 176.300 -0.127 0.000 1.134 37 R CA 1.020 57.032 56.100 -0.147 0.000 0.952 37 R CB -0.199 29.967 30.300 -0.225 0.000 0.850 37 R HN 0.117 nan 8.270 nan 0.000 0.433 38 L N 0.515 121.668 121.223 -0.117 0.000 2.083 38 L HA -0.184 4.156 4.340 0.000 0.000 0.209 38 L C 1.954 178.708 176.870 -0.194 0.000 1.083 38 L CA 1.139 55.916 54.840 -0.105 0.000 0.752 38 L CB -0.564 41.454 42.059 -0.067 0.000 0.899 38 L HN 0.264 nan 8.230 nan 0.000 0.433 39 D N 0.326 120.554 120.400 -0.288 0.000 2.097 39 D HA -0.120 4.520 4.640 0.000 0.000 0.197 39 D C 2.258 177.979 176.300 -0.964 0.000 0.984 39 D CA 1.474 55.105 54.000 -0.615 0.000 0.826 39 D CB 0.053 40.531 40.800 -0.536 0.000 0.973 39 D HN 0.243 nan 8.370 nan 0.000 0.460 40 A N 0.620 123.125 122.820 -0.526 0.000 1.892 40 A HA -0.194 4.126 4.320 0.000 0.000 0.218 40 A C 2.545 180.045 177.584 -0.140 0.000 1.188 40 A CA 1.733 53.616 52.037 -0.256 0.000 0.631 40 A CB -0.860 18.096 19.000 -0.075 0.000 0.822 40 A HN 0.175 nan 8.150 nan 0.000 0.447 41 V N 0.466 120.308 119.914 -0.120 0.000 2.427 41 V HA -0.216 3.904 4.120 0.000 0.000 0.248 41 V C 2.367 178.428 176.094 -0.055 0.000 1.051 41 V CA 2.186 64.461 62.300 -0.042 0.000 1.048 41 V CB -1.049 30.767 31.823 -0.012 0.000 0.666 41 V HN 0.630 nan 8.190 nan 0.000 0.456 42 N N -0.530 118.088 118.700 -0.137 0.000 2.244 42 N HA -0.145 4.595 4.740 0.000 0.000 0.183 42 N C 1.645 177.176 175.510 0.035 0.000 1.016 42 N CA 1.146 54.147 53.050 -0.082 0.000 0.866 42 N CB -0.270 38.144 38.487 -0.123 0.000 0.980 42 N HN 0.489 nan 8.380 nan 0.000 0.430 43 Y N 0.487 120.783 120.300 -0.008 0.000 2.333 43 Y HA 0.010 4.560 4.550 0.000 0.000 0.290 43 Y C 2.013 177.880 175.900 -0.056 0.000 1.144 43 Y CA 0.233 58.323 58.100 -0.018 0.000 1.228 43 Y CB -0.488 38.008 38.460 0.059 0.000 0.985 43 Y HN 0.135 nan 8.280 nan 0.000 0.542 44 I N -0.733 119.910 120.570 0.123 0.000 2.270 44 I HA -0.165 4.005 4.170 0.000 0.000 0.239 44 I C 2.270 178.377 176.117 -0.017 0.000 1.080 44 I CA 1.203 62.537 61.300 0.057 0.000 1.383 44 I CB -0.624 37.413 38.000 0.061 0.000 1.097 44 I HN 0.059 nan 8.210 nan 0.000 0.420 45 V N -2.543 117.359 119.914 -0.019 0.000 3.241 45 V HA -0.090 4.030 4.120 0.000 0.000 0.269 45 V C 1.965 178.029 176.094 -0.050 0.000 1.151 45 V CA 1.724 64.001 62.300 -0.039 0.000 1.158 45 V CB -0.120 31.685 31.823 -0.030 0.000 0.764 45 V HN 0.260 nan 8.190 nan 0.000 0.508 46 S N 1.243 116.908 115.700 -0.058 0.000 2.470 46 S HA 0.151 4.621 4.470 0.000 0.000 0.222 46 S C 1.136 175.637 174.600 -0.165 0.000 1.024 46 S CA 1.078 59.230 58.200 -0.081 0.000 0.931 46 S CB -0.247 62.928 63.200 -0.043 0.000 0.791 46 S HN 0.856 nan 8.310 nan 0.000 0.513 47 N N 0.168 118.716 118.700 -0.252 0.000 2.351 47 N HA 0.136 4.876 4.740 0.000 0.000 0.254 47 N C 1.018 176.418 175.510 -0.183 0.000 1.241 47 N CA 0.094 52.930 53.050 -0.356 0.000 0.883 47 N CB 0.862 38.774 38.487 -0.959 0.000 1.202 47 N HN 0.152 nan 8.380 nan 0.000 0.512 48 S N -1.105 114.534 115.700 -0.102 0.000 2.419 48 S HA -0.138 4.332 4.470 0.000 0.000 0.235 48 S C 1.876 176.461 174.600 -0.025 0.000 1.019 48 S CA 0.978 59.150 58.200 -0.047 0.000 0.982 48 S CB -0.152 63.018 63.200 -0.051 0.000 0.789 48 S HN 0.176 nan 8.310 nan 0.000 0.490 49 S N 0.889 116.568 115.700 -0.035 0.000 2.357 49 S HA -0.085 4.385 4.470 0.000 0.000 0.221 49 S C 2.279 176.883 174.600 0.007 0.000 1.031 49 S CA 0.987 59.178 58.200 -0.015 0.000 0.982 49 S CB -0.707 62.481 63.200 -0.021 0.000 0.853 49 S HN 0.849 nan 8.310 nan 0.000 0.458 50 C N 1.926 121.231 119.300 0.007 0.000 2.440 50 C HA 0.060 4.520 4.460 0.000 0.000 0.278 50 C C 2.315 177.365 174.990 0.101 0.000 1.295 50 C CA 0.258 59.309 59.018 0.055 0.000 1.738 50 C CB -1.571 26.213 27.740 0.073 0.000 1.987 50 C HN 0.587 nan 8.230 nan 0.000 0.492 51 I N 1.059 121.701 120.570 0.120 0.000 2.315 51 I HA -0.114 4.056 4.170 0.000 0.000 0.248 51 I C 2.694 178.862 176.117 0.084 0.000 1.117 51 I CA 1.363 62.751 61.300 0.146 0.000 1.404 51 I CB -0.522 37.577 38.000 0.165 0.000 1.071 51 I HN 0.236 nan 8.210 nan 0.000 0.419 52 V N 0.786 120.734 119.914 0.057 0.000 2.346 52 V HA -0.206 3.914 4.120 0.000 0.000 0.244 52 V C 2.688 178.804 176.094 0.036 0.000 1.037 52 V CA 2.109 64.434 62.300 0.042 0.000 1.029 52 V CB -0.463 31.377 31.823 0.028 0.000 0.663 52 V HN 0.583 nan 8.190 nan 0.000 0.454 53 S N 0.059 115.779 115.700 0.033 0.000 2.383 53 S HA -0.265 4.205 4.470 0.000 0.000 0.227 53 S C 1.724 176.343 174.600 0.032 0.000 1.026 53 S CA 1.850 60.067 58.200 0.028 0.000 0.981 53 S CB -0.569 62.645 63.200 0.023 0.000 0.818 53 S HN 0.675 nan 8.310 nan 0.000 0.472 54 D N 1.808 122.234 120.400 0.043 0.000 2.144 54 D HA 0.069 4.709 4.640 0.000 0.000 0.200 54 D C 1.993 178.314 176.300 0.034 0.000 0.978 54 D CA 1.175 55.200 54.000 0.042 0.000 0.833 54 D CB -0.401 40.434 40.800 0.058 0.000 0.961 54 D HN 0.506 nan 8.370 nan 0.000 0.470 55 A N 0.038 122.882 122.820 0.039 0.000 1.898 55 A HA -0.009 4.311 4.320 0.000 0.000 0.214 55 A C 1.984 179.584 177.584 0.027 0.000 1.183 55 A CA 0.660 52.717 52.037 0.034 0.000 0.622 55 A CB -0.404 18.621 19.000 0.042 0.000 0.824 55 A HN 0.257 nan 8.150 nan 0.000 0.444 56 I N -0.157 120.428 120.570 0.026 0.000 2.315 56 I HA -0.092 4.078 4.170 0.000 0.000 0.248 56 I C 2.532 178.659 176.117 0.015 0.000 1.117 56 I CA 1.320 62.631 61.300 0.019 0.000 1.404 56 I CB -1.457 36.553 38.000 0.017 0.000 1.071 56 I HN 0.227 nan 8.210 nan 0.000 0.419 57 S N 0.540 116.251 115.700 0.018 0.000 2.371 57 S HA -0.045 4.425 4.470 0.000 0.000 0.224 57 S C 2.137 176.745 174.600 0.014 0.000 1.029 57 S CA 1.232 59.442 58.200 0.016 0.000 0.978 57 S CB -0.466 62.744 63.200 0.017 0.000 0.833 57 S HN 0.549 nan 8.310 nan 0.000 0.466 58 G N 1.548 110.357 108.800 0.015 0.000 2.404 58 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 58 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 58 G C 1.415 176.321 174.900 0.010 0.000 1.174 58 G CA 0.947 46.054 45.100 0.011 0.000 0.780 58 G HN 0.531 nan 8.290 nan 0.000 0.537 59 M N 0.043 119.650 119.600 0.011 0.000 2.346 59 M HA 0.038 4.518 4.480 0.000 0.000 0.263 59 M C 2.075 178.379 176.300 0.007 0.000 1.064 59 M CA 1.430 56.735 55.300 0.009 0.000 1.083 59 M CB -0.221 32.385 32.600 0.009 0.000 1.399 59 M HN 0.288 nan 8.290 nan 0.000 0.435 60 I N -0.041 120.534 120.570 0.008 0.000 2.628 60 I HA -0.183 3.987 4.170 0.000 0.000 0.255 60 I C 2.806 178.929 176.117 0.009 0.000 1.119 60 I CA 0.605 61.911 61.300 0.009 0.000 1.448 60 I CB -0.567 37.441 38.000 0.013 0.000 1.133 60 I HN 0.570 nan 8.210 nan 0.000 0.438 61 C N 0.528 119.833 119.300 0.009 0.000 2.419 61 C HA -0.067 4.393 4.460 0.000 0.000 0.281 61 C C 2.198 177.191 174.990 0.005 0.000 1.336 61 C CA 0.544 59.566 59.018 0.007 0.000 1.770 61 C CB -1.239 26.506 27.740 0.007 0.000 1.929 61 C HN 0.467 nan 8.230 nan 0.000 0.509 62 E N 0.624 120.827 120.200 0.004 0.000 2.385 62 E HA 0.018 4.368 4.350 0.000 0.000 0.194 62 E C 0.239 176.840 176.600 0.002 0.000 1.013 62 E CA 0.366 56.767 56.400 0.003 0.000 0.866 62 E CB -0.060 29.641 29.700 0.003 0.000 0.832 62 E HN 0.619 nan 8.360 nan 0.000 0.500 63 N N 0.307 119.008 118.700 0.002 0.000 2.750 63 N HA 0.136 4.876 4.740 0.000 0.000 0.253 63 N C -2.408 173.103 175.510 0.002 0.000 1.408 63 N CA -2.051 50.999 53.050 0.000 0.000 0.780 63 N CB 1.012 39.499 38.487 -0.001 0.000 1.191 63 N HN -0.208 nan 8.380 nan 0.000 0.511 64 P HA 0.041 nan 4.420 nan 0.000 0.225 64 P C 1.285 178.586 177.300 0.001 0.000 1.148 64 P CA 0.634 63.737 63.100 0.004 0.000 0.779 64 P CB 0.161 31.862 31.700 0.002 0.000 0.780 65 G N -0.475 108.322 108.800 -0.006 0.000 2.535 65 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 65 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 65 G C 1.336 176.230 174.900 -0.010 0.000 1.122 65 G CA 0.264 45.355 45.100 -0.015 0.000 0.769 65 G HN 0.270 nan 8.290 nan 0.000 0.549 66 L N 0.448 121.674 121.223 0.003 0.000 2.179 66 L HA 0.177 4.517 4.340 0.000 0.000 0.208 66 L C 2.312 179.211 176.870 0.049 0.000 1.096 66 L CA 0.604 55.453 54.840 0.015 0.000 0.779 66 L CB -0.039 42.026 42.059 0.010 0.000 0.922 66 L HN 0.385 nan 8.230 nan 0.000 0.443 67 I N -4.220 116.383 120.570 0.055 0.000 3.858 67 I HA 0.164 4.334 4.170 0.000 0.000 0.325 67 I C 0.144 176.334 176.117 0.122 0.000 1.403 67 I CA -0.073 61.297 61.300 0.116 0.000 1.169 67 I CB -0.322 37.730 38.000 0.087 0.000 1.077 67 I HN -0.108 nan 8.210 nan 0.000 0.403 68 T N 3.116 117.671 114.554 0.001 0.000 2.907 68 T HA 0.358 4.708 4.350 0.000 0.000 0.284 68 T C -2.496 171.946 174.700 -0.430 0.000 1.004 68 T CA -1.048 60.958 62.100 -0.156 0.000 1.063 68 T CB 1.464 70.268 68.868 -0.107 0.000 0.992 68 T HN 0.023 nan 8.240 nan 0.000 0.483 69 P HA 0.173 nan 4.420 nan 0.000 0.252 69 P C 0.711 177.786 177.300 -0.375 0.000 1.183 69 P CA 0.873 63.411 63.100 -0.936 0.000 0.973 69 P CB -0.335 30.996 31.700 -0.615 0.000 0.990 70 G N 2.036 110.699 108.800 -0.228 0.000 2.318 70 G HA2 -0.071 3.889 3.960 0.000 0.000 0.172 70 G HA3 -0.071 3.889 3.960 0.000 0.000 0.172 70 G C 0.482 175.362 174.900 -0.034 0.000 1.002 70 G CA -0.261 44.789 45.100 -0.083 0.000 0.697 70 G HN 0.766 nan 8.290 nan 0.000 0.483 74 Y N 3.625 123.915 120.300 -0.017 0.000 2.377 74 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 74 Y C 0.738 176.632 175.900 -0.010 0.000 1.108 74 Y CA 1.797 59.890 58.100 -0.012 0.000 1.308 74 Y CB 0.468 38.921 38.460 -0.011 0.000 1.216 74 Y HN 0.700 nan 8.280 nan 0.000 0.518 75 T N 1.049 115.190 114.554 -0.689 0.000 0.541 75 T HA -0.206 4.144 4.350 0.000 0.000 0.774 75 T C 0.282 174.844 174.700 -0.230 0.000 0.992 75 T CA 0.264 62.042 62.100 -0.537 0.000 4.077 75 T CB -1.187 67.427 68.868 -0.422 0.000 2.303 75 T HN 0.860 nan 8.240 nan 0.000 0.398 76 N N 0.259 118.857 118.700 -0.170 0.000 2.223 76 N HA -0.071 4.669 4.740 0.000 0.000 0.185 76 N C 2.147 177.614 175.510 -0.071 0.000 1.016 76 N CA 1.235 54.229 53.050 -0.094 0.000 0.863 76 N CB -0.159 38.284 38.487 -0.074 0.000 0.983 76 N HN 0.595 nan 8.380 nan 0.000 0.429 77 R N 1.024 121.477 120.500 -0.078 0.000 2.115 77 R HA 0.031 4.371 4.340 0.000 0.000 0.226 77 R C 1.635 177.911 176.300 -0.039 0.000 1.100 77 R CA 0.965 57.035 56.100 -0.050 0.000 0.980 77 R CB 0.154 30.425 30.300 -0.049 0.000 0.875 77 R HN 0.226 nan 8.270 nan 0.000 0.445 78 R N -0.281 120.189 120.500 -0.050 0.000 2.127 78 R HA -0.046 4.294 4.340 0.000 0.000 0.217 78 R C 2.176 178.461 176.300 -0.024 0.000 1.074 78 R CA 0.972 57.054 56.100 -0.030 0.000 0.991 78 R CB -0.298 29.990 30.300 -0.019 0.000 0.895 78 R HN 0.196 nan 8.270 nan 0.000 0.450 79 M N 1.229 120.812 119.600 -0.030 0.000 2.086 79 M HA -0.054 4.426 4.480 0.000 0.000 0.261 79 M C 2.103 178.396 176.300 -0.012 0.000 1.067 79 M CA 1.839 57.128 55.300 -0.018 0.000 1.116 79 M CB -0.295 32.293 32.600 -0.020 0.000 1.348 79 M HN 0.091 nan 8.290 nan 0.000 0.407 80 A N -0.436 122.375 122.820 -0.016 0.000 1.969 80 A HA 0.178 4.498 4.320 0.000 0.000 0.218 80 A C 2.310 179.895 177.584 0.002 0.000 1.169 80 A CA 1.644 53.677 52.037 -0.007 0.000 0.635 80 A CB -1.236 17.757 19.000 -0.011 0.000 0.810 80 A HN 0.654 nan 8.150 nan 0.000 0.445 81 A N -1.255 121.565 122.820 0.000 0.000 1.929 81 A HA -0.123 4.197 4.320 0.000 0.000 0.216 81 A C 2.323 179.917 177.584 0.017 0.000 1.176 81 A CA 1.441 53.486 52.037 0.012 0.000 0.628 81 A CB -1.218 17.788 19.000 0.010 0.000 0.816 81 A HN 0.783 nan 8.150 nan 0.000 0.444 82 C N -0.697 118.603 119.300 0.001 0.000 2.457 82 C HA 0.095 4.555 4.460 0.000 0.000 0.278 82 C C 2.537 177.537 174.990 0.016 0.000 1.309 82 C CA 0.955 59.972 59.018 -0.001 0.000 1.735 82 C CB -1.508 26.220 27.740 -0.020 0.000 1.992 82 C HN 0.568 nan 8.230 nan 0.000 0.493 83 L N 0.630 121.861 121.223 0.013 0.000 2.083 83 L HA -0.102 4.238 4.340 0.000 0.000 0.209 83 L C 3.039 179.924 176.870 0.025 0.000 1.083 83 L CA 1.800 56.651 54.840 0.018 0.000 0.752 83 L CB -0.725 41.341 42.059 0.011 0.000 0.899 83 L HN 0.387 nan 8.230 nan 0.000 0.433 84 R N 0.026 120.542 120.500 0.027 0.000 2.092 84 R HA -0.177 4.163 4.340 0.000 0.000 0.231 84 R C 1.698 178.030 176.300 0.053 0.000 1.119 84 R CA 1.790 57.910 56.100 0.033 0.000 0.970 84 R CB -0.093 30.226 30.300 0.032 0.000 0.864 84 R HN 0.291 nan 8.270 nan 0.000 0.440 85 D N -0.694 119.747 120.400 0.068 0.000 2.144 85 D HA -0.061 4.579 4.640 0.000 0.000 0.200 85 D C 1.652 178.010 176.300 0.097 0.000 0.978 85 D CA 1.407 55.470 54.000 0.104 0.000 0.833 85 D CB -0.347 40.538 40.800 0.141 0.000 0.961 85 D HN 0.466 nan 8.370 nan 0.000 0.470 86 G N 0.333 109.175 108.800 0.071 0.000 2.408 86 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 86 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 86 G C 1.432 176.361 174.900 0.048 0.000 1.150 86 G CA 0.599 45.736 45.100 0.062 0.000 0.776 86 G HN 0.317 nan 8.290 nan 0.000 0.542 87 E N 0.115 120.336 120.200 0.034 0.000 2.072 87 E HA -0.082 4.268 4.350 0.000 0.000 0.191 87 E C 2.433 179.032 176.600 -0.002 0.000 0.985 87 E CA 0.633 57.038 56.400 0.009 0.000 0.801 87 E CB -0.170 29.532 29.700 0.004 0.000 0.750 87 E HN 0.500 nan 8.360 nan 0.000 0.452 88 I N 0.809 121.402 120.570 0.039 0.000 2.252 88 I HA -0.258 3.912 4.170 0.000 0.000 0.245 88 I C 2.363 178.565 176.117 0.142 0.000 1.102 88 I CA 0.858 62.206 61.300 0.080 0.000 1.385 88 I CB -0.126 37.963 38.000 0.150 0.000 1.064 88 I HN 0.184 nan 8.210 nan 0.000 0.414 89 I N 0.053 120.695 120.570 0.121 0.000 2.202 89 I HA -0.274 3.896 4.170 0.000 0.000 0.242 89 I C 2.438 178.601 176.117 0.076 0.000 1.091 89 I CA 1.171 62.545 61.300 0.124 0.000 1.368 89 I CB -0.226 37.834 38.000 0.100 0.000 1.058 89 I HN 0.219 nan 8.210 nan 0.000 0.410 90 L N 0.888 122.130 121.223 0.031 0.000 2.265 90 L HA -0.161 4.179 4.340 0.000 0.000 0.215 90 L C 2.491 179.303 176.870 -0.096 0.000 1.117 90 L CA 1.593 56.432 54.840 -0.002 0.000 0.782 90 L CB -0.570 41.492 42.059 0.006 0.000 0.914 90 L HN 0.084 nan 8.230 nan 0.000 0.441 91 R N -2.160 118.232 120.500 -0.181 0.000 2.075 91 R HA -0.148 4.192 4.340 0.000 0.000 0.226 91 R C 2.101 177.941 176.300 -0.766 0.000 1.114 91 R CA 1.389 57.202 56.100 -0.478 0.000 0.972 91 R CB -0.372 29.620 30.300 -0.515 0.000 0.869 91 R HN 0.380 nan 8.270 nan 0.000 0.437 92 Y N 0.532 120.620 120.300 -0.352 0.000 2.314 92 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 92 Y C 1.976 177.798 175.900 -0.130 0.000 1.129 92 Y CA 1.048 59.031 58.100 -0.195 0.000 1.201 92 Y CB 0.029 38.475 38.460 -0.025 0.000 0.999 92 Y HN 0.042 nan 8.280 nan 0.000 0.541 93 I N -1.023 119.560 120.570 0.021 0.000 2.226 93 I HA -0.330 3.840 4.170 0.000 0.000 0.245 93 I C 2.599 178.709 176.117 -0.011 0.000 1.100 93 I CA 1.728 63.038 61.300 0.017 0.000 1.374 93 I CB -0.534 37.513 38.000 0.078 0.000 1.057 93 I HN 0.192 nan 8.210 nan 0.000 0.413 94 S N 0.336 115.990 115.700 -0.076 0.000 2.423 94 S HA -0.196 4.274 4.470 0.000 0.000 0.231 94 S C 2.162 176.783 174.600 0.035 0.000 1.014 94 S CA 1.024 59.193 58.200 -0.052 0.000 0.965 94 S CB -0.370 62.745 63.200 -0.142 0.000 0.785 94 S HN 0.355 nan 8.310 nan 0.000 0.495 95 Y N 1.799 122.076 120.300 -0.038 0.000 2.163 95 Y HA 0.249 4.799 4.550 0.000 0.000 0.288 95 Y C 2.998 178.869 175.900 -0.048 0.000 1.136 95 Y CA 0.070 58.145 58.100 -0.042 0.000 1.147 95 Y CB -1.419 37.016 38.460 -0.042 0.000 0.987 95 Y HN 0.404 nan 8.280 nan 0.000 0.509 96 A N -0.581 122.256 122.820 0.029 0.000 2.015 96 A HA -0.113 4.207 4.320 0.000 0.000 0.219 96 A C 2.256 179.758 177.584 -0.137 0.000 1.163 96 A CA 1.274 53.169 52.037 -0.235 0.000 0.646 96 A CB -0.925 17.631 19.000 -0.739 0.000 0.806 96 A HN 0.422 nan 8.150 nan 0.000 0.448 97 L N -1.200 120.046 121.223 0.038 0.000 2.131 97 L HA 0.053 4.393 4.340 0.000 0.000 0.206 97 L C 2.127 179.113 176.870 0.194 0.000 1.087 97 L CA 1.325 56.303 54.840 0.229 0.000 0.767 97 L CB -0.269 41.914 42.059 0.207 0.000 0.917 97 L HN 0.323 nan 8.230 nan 0.000 0.441 98 L N -0.508 120.810 121.223 0.158 0.000 2.201 98 L HA 0.027 4.367 4.340 0.000 0.000 0.212 98 L C 2.223 179.235 176.870 0.236 0.000 1.105 98 L CA 1.787 56.726 54.840 0.165 0.000 0.775 98 L CB -0.529 41.610 42.059 0.134 0.000 0.913 98 L HN 0.266 nan 8.230 nan 0.000 0.440 99 A N -1.345 121.599 122.820 0.207 0.000 2.044 99 A HA 0.401 4.721 4.320 0.000 0.000 0.213 99 A C 1.714 179.470 177.584 0.287 0.000 1.169 99 A CA 0.555 52.709 52.037 0.195 0.000 0.724 99 A CB -0.512 18.541 19.000 0.089 0.000 0.840 99 A HN 0.693 nan 8.150 nan 0.000 0.463 100 G N -0.638 108.377 108.800 0.359 0.000 2.176 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 100 G C -0.273 174.814 174.900 0.310 0.000 1.024 100 G CA 0.674 46.047 45.100 0.454 0.000 0.755 100 G HN 0.745 nan 8.290 nan 0.000 0.507 101 D N -2.015 118.503 120.400 0.198 0.000 2.753 101 D HA 0.599 5.239 4.640 0.000 0.000 0.224 101 D C 1.109 177.385 176.300 -0.041 0.000 1.213 101 D CA 0.181 54.257 54.000 0.126 0.000 0.833 101 D CB 0.959 41.803 40.800 0.073 0.000 1.607 101 D HN 0.269 nan 8.370 nan 0.000 0.463 102 S N 0.743 116.455 115.700 0.019 0.000 2.575 102 S HA -0.010 4.460 4.470 0.000 0.000 0.215 102 S C 1.835 176.421 174.600 -0.024 0.000 0.966 102 S CA 0.657 58.819 58.200 -0.065 0.000 0.911 102 S CB 0.137 63.418 63.200 0.135 0.000 0.780 102 S HN 0.331 nan 8.310 nan 0.000 0.514 103 S N 1.183 116.883 115.700 0.000 0.000 2.387 103 S HA -0.103 4.367 4.470 0.000 0.000 0.230 103 S C 1.760 176.358 174.600 -0.004 0.000 1.035 103 S CA 1.515 59.716 58.200 0.002 0.000 1.014 103 S CB -0.707 62.497 63.200 0.007 0.000 0.836 103 S HN 0.477 nan 8.310 nan 0.000 0.466 104 V N 0.953 120.874 119.914 0.012 0.000 2.591 104 V HA 0.106 4.226 4.120 0.000 0.000 0.249 104 V C 2.202 178.345 176.094 0.081 0.000 1.053 104 V CA 1.525 63.865 62.300 0.067 0.000 1.068 104 V CB -0.214 31.680 31.823 0.118 0.000 0.689 104 V HN 0.645 nan 8.190 nan 0.000 0.462 105 L N -0.122 121.121 121.223 0.033 0.000 2.217 105 L HA 0.017 4.357 4.340 0.000 0.000 0.211 105 L C 2.151 178.949 176.870 -0.121 0.000 1.107 105 L CA 1.911 56.741 54.840 -0.017 0.000 0.783 105 L CB -0.486 41.561 42.059 -0.019 0.000 0.919 105 L HN 0.354 nan 8.230 nan 0.000 0.442 106 E N -0.974 119.178 120.200 -0.079 0.000 2.307 106 E HA -0.074 4.276 4.350 0.000 0.000 0.195 106 E C 1.207 177.749 176.600 -0.097 0.000 0.975 106 E CA 0.632 56.984 56.400 -0.079 0.000 0.878 106 E CB 0.178 29.859 29.700 -0.033 0.000 0.845 106 E HN 0.494 nan 8.360 nan 0.000 0.488 107 D N 0.634 120.983 120.400 -0.085 0.000 2.194 107 D HA -0.006 4.634 4.640 0.000 0.000 0.204 107 D C 1.534 177.767 176.300 -0.111 0.000 0.964 107 D CA 0.898 54.854 54.000 -0.073 0.000 0.846 107 D CB 0.205 40.982 40.800 -0.039 0.000 0.962 107 D HN -0.001 nan 8.370 nan 0.000 0.490 108 R N -1.384 119.002 120.500 -0.191 0.000 2.446 108 R HA 0.275 4.615 4.340 0.000 0.000 0.254 108 R C 1.173 177.153 176.300 -0.534 0.000 0.918 108 R CA -0.008 55.937 56.100 -0.259 0.000 1.069 108 R CB 0.672 30.908 30.300 -0.107 0.000 1.194 108 R HN 0.164 nan 8.270 nan 0.000 0.534 109 C N -0.344 118.605 119.300 -0.585 0.000 2.605 109 C HA 0.288 4.748 4.460 0.000 0.000 0.364 109 C C 1.683 176.503 174.990 -0.285 0.000 1.656 109 C CA -0.142 58.538 59.018 -0.563 0.000 2.400 109 C CB -0.297 27.013 27.740 -0.716 0.000 2.132 109 C HN 0.327 nan 8.230 nan 0.000 0.668 110 L N 1.907 122.998 121.223 -0.219 0.000 2.610 110 L HA 0.132 4.472 4.340 0.000 0.000 0.232 110 L C 0.587 177.379 176.870 -0.130 0.000 1.149 110 L CA 0.355 55.106 54.840 -0.148 0.000 0.872 110 L CB -0.749 41.254 42.059 -0.093 0.000 0.992 110 L HN 0.456 nan 8.230 nan 0.000 0.447 111 N N 1.549 120.167 118.700 -0.137 0.000 2.508 111 N HA 0.107 4.847 4.740 0.000 0.000 0.253 111 N C 0.896 176.344 175.510 -0.104 0.000 1.145 111 N CA 0.886 53.874 53.050 -0.103 0.000 0.973 111 N CB 0.663 39.095 38.487 -0.093 0.000 1.305 111 N HN 0.352 nan 8.380 nan 0.000 0.506 112 G N 2.494 111.234 108.800 -0.100 0.000 2.131 112 G HA2 -0.260 3.700 3.960 0.000 0.000 0.223 112 G HA3 -0.260 3.700 3.960 0.000 0.000 0.223 112 G C 0.777 175.591 174.900 -0.144 0.000 0.990 112 G CA 0.150 45.192 45.100 -0.096 0.000 0.671 112 G HN 0.510 nan 8.290 nan 0.000 0.521 113 L N 0.859 121.959 121.223 -0.205 0.000 2.007 113 L HA 0.274 4.614 4.340 0.000 0.000 0.205 113 L C 2.686 179.276 176.870 -0.467 0.000 1.073 113 L CA 3.099 57.715 54.840 -0.373 0.000 0.744 113 L CB -0.671 41.159 42.059 -0.383 0.000 0.898 113 L HN 0.357 nan 8.230 nan 0.000 0.435 114 K N -0.435 119.797 120.400 -0.280 0.000 1.991 114 K HA -0.259 4.061 4.320 0.000 0.000 0.212 114 K C 1.864 178.435 176.600 -0.048 0.000 1.049 114 K CA 2.102 58.306 56.287 -0.138 0.000 0.932 114 K CB -0.134 32.340 32.500 -0.043 0.000 0.717 114 K HN 0.315 nan 8.250 nan 0.000 0.441 115 E N -0.020 120.151 120.200 -0.049 0.000 2.187 115 E HA -0.177 4.173 4.350 0.000 0.000 0.199 115 E C 1.918 178.519 176.600 0.001 0.000 1.004 115 E CA 1.981 58.373 56.400 -0.014 0.000 0.813 115 E CB -0.423 29.262 29.700 -0.024 0.000 0.736 115 E HN 0.354 nan 8.360 nan 0.000 0.468 116 T N 0.000 114.531 114.554 -0.038 0.000 2.777 116 T HA -0.133 4.217 4.350 0.000 0.000 0.266 116 T C 1.233 176.017 174.700 0.140 0.000 1.040 116 T CA 1.091 63.192 62.100 0.003 0.000 1.141 116 T CB -0.322 68.503 68.868 -0.072 0.000 0.868 116 T HN 0.163 nan 8.240 nan 0.000 0.444 117 Y N 0.819 121.122 120.300 0.004 0.000 2.293 117 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 117 Y C 2.263 178.168 175.900 0.008 0.000 1.137 117 Y CA -0.581 57.524 58.100 0.007 0.000 1.202 117 Y CB -0.897 37.568 38.460 0.008 0.000 0.990 117 Y HN 0.147 nan 8.280 nan 0.000 0.537 118 I N 0.098 120.769 120.570 0.168 0.000 2.127 118 I HA -0.301 3.869 4.170 0.000 0.000 0.241 118 I C 2.610 178.770 176.117 0.071 0.000 1.075 118 I CA 1.357 62.713 61.300 0.093 0.000 1.334 118 I CB -1.625 36.411 38.000 0.059 0.000 1.040 118 I HN 0.077 nan 8.210 nan 0.000 0.405 119 A N 0.205 123.066 122.820 0.068 0.000 1.877 119 A HA -0.158 4.162 4.320 0.000 0.000 0.216 119 A C 2.346 179.962 177.584 0.053 0.000 1.186 119 A CA 1.620 53.688 52.037 0.052 0.000 0.620 119 A CB -0.981 18.046 19.000 0.045 0.000 0.822 119 A HN 0.438 nan 8.150 nan 0.000 0.443 120 L N -1.550 119.718 121.223 0.074 0.000 2.291 120 L HA 0.149 4.489 4.340 0.000 0.000 0.214 120 L C 1.755 178.644 176.870 0.032 0.000 1.120 120 L CA 0.718 55.592 54.840 0.056 0.000 0.799 120 L CB -0.347 41.758 42.059 0.077 0.000 0.925 120 L HN 0.617 nan 8.230 nan 0.000 0.446 121 G N -0.076 108.744 108.800 0.034 0.000 2.132 121 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 121 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 121 G C 0.113 174.997 174.900 -0.027 0.000 1.000 121 G CA -0.095 45.012 45.100 0.011 0.000 0.693 121 G HN 0.072 nan 8.290 nan 0.000 0.515 122 V N 1.845 121.721 119.914 -0.063 0.000 2.470 122 V HA 0.329 4.449 4.120 0.000 0.000 0.276 122 V C -1.387 174.594 176.094 -0.189 0.000 1.040 122 V CA -1.073 61.093 62.300 -0.223 0.000 1.008 122 V CB 1.067 32.546 31.823 -0.573 0.000 0.990 122 V HN 0.193 nan 8.190 nan 0.000 0.477 123 P HA 0.124 nan 4.420 nan 0.000 0.269 123 P C 1.087 178.350 177.300 -0.062 0.000 1.252 123 P CA -0.005 63.052 63.100 -0.071 0.000 0.780 123 P CB 0.508 32.175 31.700 -0.055 0.000 0.829 124 T N -0.260 114.309 114.554 0.025 0.000 2.867 124 T HA -0.191 4.159 4.350 0.000 0.000 0.268 124 T C 1.543 176.280 174.700 0.063 0.000 1.057 124 T CA 1.160 63.321 62.100 0.103 0.000 1.136 124 T CB -0.752 68.199 68.868 0.138 0.000 0.874 124 T HN 0.387 nan 8.240 nan 0.000 0.466 125 N N 0.860 119.581 118.700 0.034 0.000 2.188 125 N HA -0.122 4.618 4.740 0.000 0.000 0.184 125 N C 1.809 177.330 175.510 0.018 0.000 1.018 125 N CA 1.293 54.358 53.050 0.026 0.000 0.858 125 N CB -0.079 38.418 38.487 0.017 0.000 0.989 125 N HN 0.376 nan 8.380 nan 0.000 0.426 126 S N -0.255 115.447 115.700 0.003 0.000 2.371 126 S HA -0.058 4.412 4.470 0.000 0.000 0.224 126 S C 1.863 176.466 174.600 0.004 0.000 1.029 126 S CA 1.332 59.531 58.200 -0.003 0.000 0.978 126 S CB -0.366 62.822 63.200 -0.020 0.000 0.833 126 S HN 0.445 nan 8.310 nan 0.000 0.466 127 T N 2.186 116.742 114.554 0.004 0.000 2.759 127 T HA -0.056 4.294 4.350 0.000 0.000 0.269 127 T C 1.849 176.587 174.700 0.065 0.000 1.042 127 T CA 1.067 63.190 62.100 0.038 0.000 1.140 127 T CB -0.419 68.501 68.868 0.087 0.000 0.864 127 T HN 0.188 nan 8.240 nan 0.000 0.455 128 V N 1.308 121.259 119.914 0.061 0.000 2.626 128 V HA -0.078 4.042 4.120 0.000 0.000 0.252 128 V C 2.639 178.757 176.094 0.040 0.000 1.067 128 V CA 1.240 63.573 62.300 0.055 0.000 1.081 128 V CB -0.529 31.323 31.823 0.048 0.000 0.686 128 V HN 0.205 nan 8.190 nan 0.000 0.468 129 R N 1.204 121.723 120.500 0.031 0.000 2.057 129 R HA 0.052 4.392 4.340 0.000 0.000 0.229 129 R C 2.273 178.590 176.300 0.027 0.000 1.136 129 R CA 1.778 57.892 56.100 0.024 0.000 0.952 129 R CB -1.241 29.069 30.300 0.016 0.000 0.848 129 R HN 0.381 nan 8.270 nan 0.000 0.430 130 A N -0.008 122.830 122.820 0.029 0.000 1.927 130 A HA -0.164 4.156 4.320 0.000 0.000 0.220 130 A C 2.369 179.979 177.584 0.043 0.000 1.185 130 A CA 2.106 54.163 52.037 0.033 0.000 0.639 130 A CB -0.923 18.098 19.000 0.034 0.000 0.820 130 A HN 0.182 nan 8.150 nan 0.000 0.451 131 V N -0.303 119.642 119.914 0.051 0.000 2.515 131 V HA -0.194 3.926 4.120 0.000 0.000 0.250 131 V C 2.722 178.845 176.094 0.049 0.000 1.058 131 V CA 2.198 64.533 62.300 0.058 0.000 1.064 131 V CB -0.627 31.235 31.823 0.067 0.000 0.675 131 V HN 0.572 nan 8.190 nan 0.000 0.461 132 S N -0.134 115.590 115.700 0.039 0.000 2.383 132 S HA -0.040 4.430 4.470 0.000 0.000 0.227 132 S C 1.829 176.443 174.600 0.023 0.000 1.026 132 S CA 1.379 59.597 58.200 0.029 0.000 0.981 132 S CB -0.225 62.988 63.200 0.022 0.000 0.818 132 S HN 0.534 nan 8.310 nan 0.000 0.472 133 I N 1.199 121.783 120.570 0.024 0.000 2.406 133 I HA -0.108 4.062 4.170 0.000 0.000 0.249 133 I C 2.323 178.456 176.117 0.027 0.000 1.122 133 I CA 0.895 62.205 61.300 0.018 0.000 1.431 133 I CB -0.291 37.719 38.000 0.018 0.000 1.087 133 I HN 0.255 nan 8.210 nan 0.000 0.424 134 M N 0.406 120.033 119.600 0.044 0.000 2.159 134 M HA -0.238 4.242 4.480 0.000 0.000 0.263 134 M C 2.385 178.723 176.300 0.063 0.000 1.063 134 M CA 1.685 57.022 55.300 0.063 0.000 1.110 134 M CB -0.527 32.114 32.600 0.069 0.000 1.374 134 M HN 0.160 nan 8.290 nan 0.000 0.411 135 K N 0.664 121.094 120.400 0.050 0.000 2.057 135 K HA -0.115 4.205 4.320 0.000 0.000 0.207 135 K C 1.961 178.575 176.600 0.024 0.000 1.049 135 K CA 1.438 57.753 56.287 0.046 0.000 0.931 135 K CB -0.045 32.478 32.500 0.039 0.000 0.714 135 K HN 0.241 nan 8.250 nan 0.000 0.440 136 A N 1.088 123.911 122.820 0.005 0.000 1.855 136 A HA -0.079 4.241 4.320 0.000 0.000 0.215 136 A C 2.376 179.919 177.584 -0.068 0.000 1.191 136 A CA 1.842 53.861 52.037 -0.029 0.000 0.613 136 A CB -1.019 17.961 19.000 -0.033 0.000 0.829 136 A HN 0.476 nan 8.150 nan 0.000 0.442 137 A N -0.622 122.166 122.820 -0.054 0.000 1.883 137 A HA -0.046 4.274 4.320 0.000 0.000 0.217 137 A C 2.280 179.836 177.584 -0.047 0.000 1.186 137 A CA 1.941 53.908 52.037 -0.116 0.000 0.624 137 A CB -1.130 17.895 19.000 0.042 0.000 0.822 137 A HN 0.396 nan 8.150 nan 0.000 0.444 138 V N -0.077 119.901 119.914 0.106 0.000 2.233 138 V HA -0.225 3.895 4.120 0.000 0.000 0.247 138 V C 2.865 179.030 176.094 0.120 0.000 1.050 138 V CA 2.236 64.646 62.300 0.183 0.000 1.010 138 V CB -1.491 30.419 31.823 0.146 0.000 0.637 138 V HN 0.640 nan 8.190 nan 0.000 0.444 139 G N -0.788 108.041 108.800 0.049 0.000 2.507 139 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 139 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 139 G C 1.678 176.571 174.900 -0.011 0.000 1.119 139 G CA 1.293 46.407 45.100 0.024 0.000 0.751 139 G HN 0.663 nan 8.290 nan 0.000 0.574 140 A N 0.096 122.853 122.820 -0.104 0.000 1.898 140 A HA 0.299 4.619 4.320 0.000 0.000 0.214 140 A C 2.057 179.544 177.584 -0.162 0.000 1.183 140 A CA 1.006 52.927 52.037 -0.195 0.000 0.622 140 A CB -0.360 18.424 19.000 -0.360 0.000 0.824 140 A HN 0.242 nan 8.150 nan 0.000 0.444 141 F N -0.023 119.918 119.950 -0.015 0.000 2.365 141 F HA 0.036 4.563 4.527 0.000 0.000 0.300 141 F C 1.913 177.681 175.800 -0.054 0.000 1.090 141 F CA 0.393 58.360 58.000 -0.056 0.000 1.408 141 F CB -0.396 38.606 39.000 0.002 0.000 1.060 141 F HN 0.129 nan 8.300 nan 0.000 0.534 142 I N -0.762 119.957 120.570 0.249 0.000 2.400 142 I HA -0.201 3.969 4.170 0.000 0.000 0.248 142 I C 2.262 178.504 176.117 0.207 0.000 1.109 142 I CA 1.262 62.776 61.300 0.356 0.000 1.425 142 I CB -0.453 37.698 38.000 0.252 0.000 1.094 142 I HN 0.011 nan 8.210 nan 0.000 0.425 143 S N 0.114 115.863 115.700 0.083 0.000 2.555 143 S HA -0.111 4.359 4.470 0.000 0.000 0.230 143 S C 1.064 175.657 174.600 -0.012 0.000 0.978 143 S CA 0.554 58.777 58.200 0.037 0.000 0.934 143 S CB -0.648 62.556 63.200 0.007 0.000 0.766 143 S HN 0.633 nan 8.310 nan 0.000 0.533 144 N N 0.627 119.284 118.700 -0.072 0.000 2.776 144 N HA -0.186 4.554 4.740 0.000 0.000 0.250 144 N C 0.315 175.782 175.510 -0.072 0.000 1.112 144 N CA 0.918 53.897 53.050 -0.119 0.000 0.733 144 N CB -1.457 36.961 38.487 -0.115 0.000 1.097 144 N HN 0.725 nan 8.380 nan 0.000 0.558 145 T N -2.580 111.930 114.554 -0.073 0.000 3.145 145 T HA 0.551 4.901 4.350 0.000 0.000 0.255 145 T C 0.704 175.335 174.700 -0.115 0.000 1.039 145 T CA 0.270 62.324 62.100 -0.076 0.000 0.928 145 T CB 0.510 69.338 68.868 -0.067 0.000 1.029 145 T HN 0.498 nan 8.240 nan 0.000 0.554 146 A N 2.230 124.961 122.820 -0.149 0.000 2.580 146 A HA 0.354 4.674 4.320 0.000 0.000 0.244 146 A C 1.929 179.437 177.584 -0.126 0.000 1.045 146 A CA 0.360 52.251 52.037 -0.244 0.000 0.761 146 A CB -0.128 18.787 19.000 -0.143 0.000 0.962 146 A HN 0.722 nan 8.150 nan 0.000 0.512 147 S N 2.135 117.749 115.700 -0.145 0.000 2.387 147 S HA -0.287 4.183 4.470 0.000 0.000 0.230 147 S C 1.473 176.056 174.600 -0.029 0.000 1.035 147 S CA 2.110 60.265 58.200 -0.075 0.000 1.014 147 S CB -0.271 62.885 63.200 -0.074 0.000 0.836 147 S HN 0.827 nan 8.310 nan 0.000 0.466 148 Q N -0.404 119.397 119.800 0.002 0.000 2.431 148 Q HA 0.388 4.728 4.340 0.000 0.000 0.244 148 Q C 0.671 176.714 176.000 0.071 0.000 0.880 148 Q CA -0.037 55.790 55.803 0.040 0.000 0.954 148 Q CB 0.460 29.234 28.738 0.059 0.000 1.105 148 Q HN 0.366 nan 8.270 nan 0.000 0.558 149 R N 1.510 122.097 120.500 0.146 0.000 2.221 149 R HA 0.242 4.582 4.340 0.000 0.000 0.327 149 R C -1.298 175.050 176.300 0.079 0.000 1.033 149 R CA 0.169 56.364 56.100 0.158 0.000 0.887 149 R CB 0.417 30.922 30.300 0.343 0.000 1.057 149 R HN -0.225 nan 8.270 nan 0.000 0.455 150 K N 2.534 122.949 120.400 0.026 0.000 2.616 150 K HA 0.432 4.752 4.320 0.000 0.000 0.241 150 K C -0.461 176.126 176.600 -0.023 0.000 0.961 150 K CA -0.452 55.830 56.287 -0.008 0.000 0.942 150 K CB 2.123 34.619 32.500 -0.007 0.000 1.153 150 K HN 0.778 nan 8.250 nan 0.000 0.452 151 G N 0.920 109.687 108.800 -0.054 0.000 2.531 151 G HA2 0.254 4.214 3.960 0.000 0.000 0.313 151 G HA3 0.254 4.214 3.960 0.000 0.000 0.313 151 G C -0.838 174.047 174.900 -0.025 0.000 1.238 151 G CA -0.392 44.680 45.100 -0.047 0.000 0.994 151 G HN 0.535 nan 8.290 nan 0.000 0.493 152 E N -0.240 119.963 120.200 0.004 0.000 3.406 152 E HA 0.351 4.701 4.350 0.000 0.000 0.210 152 E C -1.016 175.611 176.600 0.043 0.000 1.167 152 E CA -0.256 56.155 56.400 0.018 0.000 1.132 152 E CB 1.321 31.032 29.700 0.017 0.000 1.309 152 E HN 0.145 nan 8.360 nan 0.000 0.424 153 V N 3.500 123.450 119.914 0.061 0.000 2.532 153 V HA 0.349 4.469 4.120 0.000 0.000 0.295 153 V C 0.275 176.411 176.094 0.070 0.000 1.041 153 V CA -0.811 61.550 62.300 0.101 0.000 0.926 153 V CB 1.440 33.394 31.823 0.217 0.000 0.992 153 V HN 0.516 nan 8.190 nan 0.000 0.457 154 I N 3.572 124.177 120.570 0.059 0.000 2.587 154 I HA 0.297 4.467 4.170 0.000 0.000 0.284 154 I C 0.471 176.613 176.117 0.042 0.000 1.134 154 I CA 0.073 61.397 61.300 0.040 0.000 1.410 154 I CB 0.382 38.400 38.000 0.031 0.000 1.392 154 I HN 0.844 nan 8.210 nan 0.000 0.545 155 E N 5.254 125.473 120.200 0.032 0.000 2.442 155 E HA 0.431 4.781 4.350 0.000 0.000 0.262 155 E C 0.095 176.710 176.600 0.026 0.000 1.004 155 E CA 0.488 56.906 56.400 0.029 0.000 0.928 155 E CB 0.563 30.274 29.700 0.018 0.000 0.937 155 E HN 1.016 nan 8.360 nan 0.000 0.446 156 G N 2.831 111.647 108.800 0.027 0.000 2.341 156 G HA2 0.103 4.063 3.960 0.000 0.000 0.299 156 G HA3 0.103 4.063 3.960 0.000 0.000 0.299 156 G C -1.729 173.184 174.900 0.021 0.000 1.274 156 G CA -0.726 44.386 45.100 0.021 0.000 0.853 156 G HN 0.554 nan 8.290 nan 0.000 0.493 157 D N -0.710 119.699 120.400 0.015 0.000 2.329 157 D HA 0.558 5.198 4.640 0.000 0.000 0.232 157 D C 0.329 176.636 176.300 0.013 0.000 1.088 157 D CA -0.282 53.725 54.000 0.012 0.000 0.835 157 D CB 0.850 41.653 40.800 0.005 0.000 1.078 157 D HN 0.441 nan 8.370 nan 0.000 0.495 158 C N 2.893 122.205 119.300 0.021 0.000 2.660 158 C HA 0.176 4.636 4.460 0.000 0.000 0.265 158 C C 1.859 176.858 174.990 0.016 0.000 1.573 158 C CA -0.377 58.655 59.018 0.024 0.000 1.751 158 C CB -1.407 26.368 27.740 0.058 0.000 3.033 158 C HN 0.662 nan 8.230 nan 0.000 0.511 159 S N 1.015 116.718 115.700 0.005 0.000 2.446 159 S HA 0.022 4.492 4.470 0.000 0.000 0.225 159 S C 1.901 176.494 174.600 -0.011 0.000 1.016 159 S CA 1.011 59.210 58.200 -0.002 0.000 0.943 159 S CB -0.170 63.027 63.200 -0.004 0.000 0.786 159 S HN 0.626 nan 8.310 nan 0.000 0.508 160 A N 1.595 124.406 122.820 -0.015 0.000 1.969 160 A HA 0.207 4.527 4.320 0.000 0.000 0.218 160 A C 2.074 179.640 177.584 -0.031 0.000 1.169 160 A CA 1.100 53.122 52.037 -0.024 0.000 0.635 160 A CB -0.634 18.352 19.000 -0.023 0.000 0.810 160 A HN 0.456 nan 8.150 nan 0.000 0.445 161 L N -0.541 120.670 121.223 -0.020 0.000 2.072 161 L HA 0.016 4.356 4.340 0.000 0.000 0.205 161 L C 2.938 179.807 176.870 -0.001 0.000 1.079 161 L CA 1.671 56.504 54.840 -0.010 0.000 0.752 161 L CB -0.841 41.217 42.059 -0.002 0.000 0.906 161 L HN 0.327 nan 8.230 nan 0.000 0.436 162 A N -0.247 122.577 122.820 0.007 0.000 1.902 162 A HA -0.121 4.199 4.320 0.000 0.000 0.217 162 A C 2.480 180.050 177.584 -0.023 0.000 1.181 162 A CA 1.737 53.780 52.037 0.009 0.000 0.623 162 A CB -0.952 18.056 19.000 0.014 0.000 0.818 162 A HN 0.356 nan 8.150 nan 0.000 0.443 163 A N -0.767 122.029 122.820 -0.039 0.000 2.015 163 A HA -0.130 4.190 4.320 0.000 0.000 0.219 163 A C 2.024 179.535 177.584 -0.123 0.000 1.163 163 A CA 1.636 53.636 52.037 -0.062 0.000 0.646 163 A CB -0.379 18.591 19.000 -0.050 0.000 0.806 163 A HN 0.660 nan 8.150 nan 0.000 0.448 164 E N -0.657 119.451 120.200 -0.152 0.000 2.076 164 E HA -0.108 4.242 4.350 0.000 0.000 0.190 164 E C 1.762 178.044 176.600 -0.530 0.000 0.979 164 E CA 0.980 57.185 56.400 -0.325 0.000 0.807 164 E CB -0.103 29.477 29.700 -0.200 0.000 0.761 164 E HN 0.494 nan 8.360 nan 0.000 0.454 165 I N 1.034 121.492 120.570 -0.187 0.000 2.439 165 I HA -0.108 4.062 4.170 0.000 0.000 0.251 165 I C 2.141 178.255 176.117 -0.005 0.000 1.139 165 I CA 1.227 62.527 61.300 0.001 0.000 1.438 165 I CB -0.195 37.874 38.000 0.115 0.000 1.085 165 I HN 0.106 nan 8.210 nan 0.000 0.427 166 A N -0.126 122.666 122.820 -0.046 0.000 1.902 166 A HA -0.232 4.088 4.320 0.000 0.000 0.217 166 A C 2.514 180.074 177.584 -0.040 0.000 1.181 166 A CA 2.162 54.186 52.037 -0.021 0.000 0.623 166 A CB -1.274 17.710 19.000 -0.025 0.000 0.818 166 A HN 0.590 nan 8.150 nan 0.000 0.443 167 S N -1.091 114.526 115.700 -0.138 0.000 2.382 167 S HA -0.218 4.252 4.470 0.000 0.000 0.228 167 S C 1.866 176.453 174.600 -0.023 0.000 1.027 167 S CA 1.569 59.691 58.200 -0.130 0.000 0.991 167 S CB -0.817 62.243 63.200 -0.233 0.000 0.823 167 S HN 0.525 nan 8.310 nan 0.000 0.469 168 Y N 1.338 121.664 120.300 0.042 0.000 2.242 168 Y HA 0.018 4.568 4.550 0.000 0.000 0.291 168 Y C 3.069 178.995 175.900 0.044 0.000 1.137 168 Y CA -0.500 57.629 58.100 0.048 0.000 1.181 168 Y CB -1.462 37.034 38.460 0.061 0.000 0.989 168 Y HN 0.368 nan 8.280 nan 0.000 0.527 169 C N -0.137 119.276 119.300 0.188 0.000 2.435 169 C HA -0.145 4.315 4.460 0.000 0.000 0.279 169 C C 2.244 177.286 174.990 0.087 0.000 1.321 169 C CA 0.984 60.074 59.018 0.120 0.000 1.752 169 C CB -0.809 26.985 27.740 0.090 0.000 1.959 169 C HN 0.482 nan 8.230 nan 0.000 0.500 170 D N 0.301 120.744 120.400 0.072 0.000 2.194 170 D HA -0.044 4.596 4.640 0.000 0.000 0.204 170 D C 2.322 178.656 176.300 0.056 0.000 0.964 170 D CA 0.824 54.854 54.000 0.050 0.000 0.846 170 D CB -0.270 40.546 40.800 0.028 0.000 0.962 170 D HN 0.486 nan 8.370 nan 0.000 0.490 171 R N 0.027 120.575 120.500 0.081 0.000 2.236 171 R HA 0.130 4.470 4.340 0.000 0.000 0.208 171 R C 2.019 178.352 176.300 0.055 0.000 1.036 171 R CA 0.272 56.416 56.100 0.072 0.000 1.001 171 R CB 0.240 30.602 30.300 0.103 0.000 0.896 171 R HN 0.240 nan 8.270 nan 0.000 0.464 172 I N 0.056 120.665 120.570 0.064 0.000 2.193 172 I HA -0.176 3.994 4.170 0.000 0.000 0.240 172 I C 1.844 177.987 176.117 0.043 0.000 1.084 172 I CA 1.250 62.578 61.300 0.048 0.000 1.365 172 I CB -0.565 37.473 38.000 0.065 0.000 1.064 172 I HN 0.071 nan 8.210 nan 0.000 0.410 173 S N 1.170 116.901 115.700 0.051 0.000 2.368 173 S HA -0.095 4.375 4.470 0.000 0.000 0.225 173 S C 2.223 176.846 174.600 0.038 0.000 1.030 173 S CA 1.335 59.564 58.200 0.049 0.000 0.999 173 S CB -0.299 62.928 63.200 0.045 0.000 0.844 173 S HN 0.527 nan 8.310 nan 0.000 0.459 174 A N 1.067 123.906 122.820 0.033 0.000 2.070 174 A HA 0.158 4.478 4.320 0.000 0.000 0.220 174 A C 2.185 179.779 177.584 0.017 0.000 1.159 174 A CA 1.570 53.622 52.037 0.025 0.000 0.656 174 A CB -0.667 18.348 19.000 0.025 0.000 0.800 174 A HN 0.507 nan 8.150 nan 0.000 0.453 175 A N -0.430 122.397 122.820 0.013 0.000 1.935 175 A HA 0.173 4.493 4.320 0.000 0.000 0.214 175 A C 1.907 179.485 177.584 -0.011 0.000 1.178 175 A CA 1.381 53.414 52.037 -0.006 0.000 0.640 175 A CB -0.638 18.348 19.000 -0.023 0.000 0.825 175 A HN 1.150 nan 8.150 nan 0.000 0.447 176 V N -2.414 117.504 119.914 0.007 0.000 3.514 176 V HA 0.357 4.477 4.120 0.000 0.000 0.301 176 V C 0.256 176.381 176.094 0.052 0.000 1.346 176 V CA 0.319 62.636 62.300 0.027 0.000 1.156 176 V CB -0.755 31.111 31.823 0.072 0.000 1.029 176 V HN 0.230 nan 8.190 nan 0.000 0.428 177 S N 0.000 115.721 115.700 0.035 0.000 2.498 177 S HA 0.000 4.470 4.470 0.000 0.000 0.327 177 S CA 0.000 58.220 58.200 0.033 0.000 1.107 177 S CB 0.000 63.219 63.200 0.032 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517