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 1mjj_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTN YWINWVKQRP GQGLEWIGNI DATA SEQUENCE PGSSYTHYNE KFKNKATLTV DTSSSTAYMQ LTSDDSAVYY cANKLGWFXP DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVCXXX XXXXSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXXTWXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEPR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.977 176.094 -0.195 0.000 1.182 2 V CA 0.000 62.109 62.300 -0.318 0.000 1.235 2 V CB 0.000 31.258 31.823 -0.942 0.000 1.184 3 Q N 5.318 125.105 119.800 -0.021 0.000 2.416 3 Q HA 0.876 5.218 4.340 0.004 0.000 0.281 3 Q C -1.951 174.094 176.000 0.076 0.000 1.067 3 Q CA -1.058 54.764 55.803 0.031 0.000 0.809 3 Q CB 3.384 32.136 28.738 0.022 0.000 1.418 3 Q HN 0.585 nan 8.270 nan 0.000 0.411 4 L N 1.987 123.257 121.223 0.078 0.000 2.343 4 L HA 0.438 4.780 4.340 0.004 0.000 0.278 4 L C -0.616 176.279 176.870 0.042 0.000 0.996 4 L CA -0.592 54.283 54.840 0.058 0.000 0.831 4 L CB 2.035 44.126 42.059 0.053 0.000 1.232 4 L HN 0.693 nan 8.230 nan 0.000 0.413 5 Q N 4.298 124.104 119.800 0.010 0.000 2.340 5 Q HA 0.379 4.721 4.340 0.004 0.000 0.259 5 Q C -1.257 174.752 176.000 0.016 0.000 0.964 5 Q CA -0.451 55.360 55.803 0.013 0.000 0.900 5 Q CB 1.440 30.174 28.738 -0.007 0.000 1.228 5 Q HN 0.604 nan 8.270 nan 0.000 0.449 6 Q N 4.119 123.945 119.800 0.043 0.000 2.365 6 Q HA 0.502 4.844 4.340 0.004 0.000 0.269 6 Q C -2.433 173.598 176.000 0.052 0.000 1.061 6 Q CA -2.189 53.652 55.803 0.063 0.000 0.816 6 Q CB 2.128 30.924 28.738 0.096 0.000 1.325 6 Q HN 0.543 nan 8.270 nan 0.000 0.446 7 P HA -0.010 nan 4.420 nan 0.000 0.269 7 P C 0.505 177.816 177.300 0.019 0.000 1.209 7 P CA 0.105 63.222 63.100 0.028 0.000 0.776 7 P CB 0.609 32.328 31.700 0.031 0.000 0.876 8 G N 1.162 109.957 108.800 -0.009 0.000 2.422 8 G HA2 0.192 4.155 3.960 0.004 0.000 0.218 8 G HA3 0.192 4.155 3.960 0.004 0.000 0.218 8 G C 0.315 175.194 174.900 -0.036 0.000 1.140 8 G CA 0.937 46.023 45.100 -0.024 0.000 0.775 8 G HN 0.803 nan 8.290 nan 0.000 0.545 9 A N -1.061 121.734 122.820 -0.041 0.000 2.612 9 A HA 0.703 5.025 4.320 0.004 0.000 0.293 9 A C -1.673 175.893 177.584 -0.029 0.000 1.075 9 A CA -0.654 51.356 52.037 -0.045 0.000 0.680 9 A CB 1.486 20.428 19.000 -0.096 0.000 1.279 9 A HN -0.018 nan 8.150 nan 0.000 0.411 10 E N 0.724 120.915 120.200 -0.014 0.000 2.274 10 E HA 0.371 4.724 4.350 0.004 0.000 0.269 10 E C -1.809 174.795 176.600 0.006 0.000 0.891 10 E CA -0.575 55.824 56.400 -0.002 0.000 0.784 10 E CB 2.105 31.809 29.700 0.007 0.000 1.225 10 E HN 0.570 nan 8.360 nan 0.000 0.412 11 L N 4.183 125.415 121.223 0.014 0.000 2.265 11 L HA 0.430 4.772 4.340 0.004 0.000 0.288 11 L C -0.723 176.181 176.870 0.057 0.000 1.058 11 L CA -0.703 54.167 54.840 0.050 0.000 0.809 11 L CB 1.146 43.255 42.059 0.083 0.000 1.179 11 L HN 0.307 nan 8.230 nan 0.000 0.429 12 V N 3.069 123.023 119.914 0.068 0.000 2.656 12 V HA 0.631 4.753 4.120 0.004 0.000 0.307 12 V C -0.333 175.801 176.094 0.067 0.000 1.051 12 V CA -0.957 61.375 62.300 0.053 0.000 0.893 12 V CB 1.696 33.538 31.823 0.031 0.000 0.999 12 V HN 0.683 nan 8.190 nan 0.000 0.426 13 K N 4.054 124.486 120.400 0.053 0.000 2.355 13 K HA 0.380 4.702 4.320 0.004 0.000 0.270 13 K C -2.563 174.063 176.600 0.044 0.000 1.003 13 K CA -1.649 54.668 56.287 0.051 0.000 0.957 13 K CB 0.657 33.178 32.500 0.036 0.000 0.939 13 K HN 0.552 nan 8.250 nan 0.000 0.482 14 P HA -0.035 nan 4.420 nan 0.000 0.264 14 P C 0.714 178.030 177.300 0.027 0.000 1.193 14 P CA 0.958 64.082 63.100 0.040 0.000 0.763 14 P CB 0.449 32.172 31.700 0.039 0.000 0.810 15 G N 2.035 110.849 108.800 0.023 0.000 2.268 15 G HA2 -0.215 3.747 3.960 0.004 0.000 0.240 15 G HA3 -0.215 3.747 3.960 0.004 0.000 0.240 15 G C 0.510 175.414 174.900 0.006 0.000 1.010 15 G CA 0.069 45.176 45.100 0.013 0.000 0.618 15 G HN 0.840 nan 8.290 nan 0.000 0.516 16 A N 0.255 123.079 122.820 0.008 0.000 2.272 16 A HA 0.828 5.150 4.320 0.004 0.000 0.275 16 A C 0.927 178.505 177.584 -0.010 0.000 1.096 16 A CA 1.079 53.115 52.037 -0.001 0.000 0.822 16 A CB 0.628 19.630 19.000 0.003 0.000 1.088 16 A HN 1.972 nan 8.150 nan 0.000 0.495 17 S N -1.017 114.669 115.700 -0.023 0.000 2.745 17 S HA 0.742 5.214 4.470 0.004 0.000 0.292 17 S C -0.431 174.141 174.600 -0.047 0.000 1.133 17 S CA -0.347 57.829 58.200 -0.040 0.000 0.998 17 S CB 1.349 64.520 63.200 -0.049 0.000 1.087 17 S HN 1.752 nan 8.310 nan 0.000 0.551 18 V N 0.071 119.940 119.914 -0.074 0.000 3.012 18 V HA 0.693 4.816 4.120 0.004 0.000 0.307 18 V C -1.605 174.422 176.094 -0.112 0.000 1.166 18 V CA -0.805 61.447 62.300 -0.080 0.000 0.974 18 V CB 2.240 34.015 31.823 -0.080 0.000 1.040 18 V HN 1.090 nan 8.190 nan 0.000 0.428 19 K N 5.784 126.133 120.400 -0.084 0.000 2.559 19 K HA 0.586 4.908 4.320 0.004 0.000 0.249 19 K C -1.347 175.246 176.600 -0.011 0.000 0.958 19 K CA -0.579 55.660 56.287 -0.080 0.000 0.901 19 K CB 1.162 33.615 32.500 -0.078 0.000 1.124 19 K HN 0.696 nan 8.250 nan 0.000 0.437 20 L N 2.919 124.104 121.223 -0.065 0.000 2.371 20 L HA 0.309 4.651 4.340 0.004 0.000 0.272 20 L C 0.355 177.379 176.870 0.257 0.000 1.124 20 L CA -0.417 54.454 54.840 0.052 0.000 0.816 20 L CB 1.423 43.460 42.059 -0.037 0.000 1.129 20 L HN 0.680 nan 8.230 nan 0.000 0.448 21 S N 0.863 116.741 115.700 0.296 0.000 2.568 21 S HA 0.591 5.064 4.470 0.004 0.000 0.302 21 S C -0.732 173.971 174.600 0.171 0.000 1.082 21 S CA -0.850 57.476 58.200 0.210 0.000 1.009 21 S CB 1.938 65.237 63.200 0.165 0.000 1.069 21 S HN 0.712 nan 8.310 nan 0.000 0.500 22 c N 3.120 121.720 118.600 0.001 0.000 2.789 22 c HA 0.565 5.137 4.570 0.004 0.000 0.324 22 c C -0.499 173.502 174.090 -0.148 0.000 1.042 22 c CA -0.570 55.728 56.329 -0.052 0.000 1.396 22 c CB -0.470 41.946 42.510 -0.157 0.000 1.870 22 c HN 1.080 nan 8.230 nan 0.000 0.470 23 K N 4.348 124.664 120.400 -0.139 0.000 2.285 23 K HA 0.671 4.994 4.320 0.004 0.000 0.286 23 K C 0.159 176.665 176.600 -0.158 0.000 1.072 23 K CA 0.017 56.181 56.287 -0.204 0.000 0.913 23 K CB 0.965 33.374 32.500 -0.151 0.000 1.067 23 K HN 0.838 nan 8.250 nan 0.000 0.479 24 A N 2.960 125.634 122.820 -0.244 0.000 2.303 24 A HA 0.609 4.932 4.320 0.004 0.000 0.317 24 A C -0.751 176.732 177.584 -0.168 0.000 1.149 24 A CA -0.471 51.510 52.037 -0.095 0.000 0.822 24 A CB 0.880 19.930 19.000 0.083 0.000 1.131 24 A HN 0.836 nan 8.150 nan 0.000 0.493 25 S N -0.626 115.037 115.700 -0.061 0.000 2.588 25 S HA 0.711 5.183 4.470 0.004 0.000 0.269 25 S C 0.297 174.908 174.600 0.018 0.000 1.157 25 S CA 0.116 58.261 58.200 -0.092 0.000 0.824 25 S CB 1.054 64.216 63.200 -0.064 0.000 1.126 25 S HN 2.612 nan 8.310 nan 0.000 0.464 26 G N -0.026 108.769 108.800 -0.009 0.000 2.157 26 G HA2 -0.060 3.902 3.960 0.004 0.000 0.239 26 G HA3 -0.060 3.902 3.960 0.004 0.000 0.239 26 G C -0.253 174.745 174.900 0.162 0.000 0.982 26 G CA 0.936 46.070 45.100 0.057 0.000 0.650 26 G HN 2.219 nan 8.290 nan 0.000 0.527 27 Y N -3.253 117.022 120.300 -0.041 0.000 2.852 27 Y HA 0.601 5.153 4.550 0.004 0.000 0.350 27 Y C -0.154 175.795 175.900 0.082 0.000 1.272 27 Y CA -0.755 57.338 58.100 -0.012 0.000 1.086 27 Y CB 0.144 38.539 38.460 -0.108 0.000 1.408 27 Y HN 0.199 nan 8.280 nan 0.000 0.447 28 T N 3.482 118.096 114.554 0.099 0.000 2.855 28 T HA 0.081 4.433 4.350 0.004 0.000 0.290 28 T C 0.560 175.277 174.700 0.027 0.000 0.941 28 T CA -0.092 62.033 62.100 0.042 0.000 1.030 28 T CB -0.344 68.617 68.868 0.154 0.000 0.935 28 T HN 0.599 nan 8.240 nan 0.000 0.564 29 F N 3.900 123.599 119.950 -0.417 0.000 2.111 29 F HA -0.282 4.248 4.527 0.004 0.000 0.300 29 F C 2.534 178.325 175.800 -0.015 0.000 1.088 29 F CA 2.364 60.196 58.000 -0.279 0.000 1.243 29 F CB -0.768 38.080 39.000 -0.253 0.000 0.996 29 F HN 0.605 nan 8.300 nan 0.000 0.483 30 T N -2.263 112.230 114.554 -0.102 0.000 2.962 30 T HA -0.131 4.222 4.350 0.004 0.000 0.270 30 T C 1.480 176.005 174.700 -0.292 0.000 1.088 30 T CA 1.265 63.220 62.100 -0.242 0.000 1.127 30 T CB -0.541 68.253 68.868 -0.123 0.000 0.883 30 T HN 0.268 nan 8.240 nan 0.000 0.493 31 N N 0.575 119.130 118.700 -0.243 0.000 2.398 31 N HA 0.162 4.905 4.740 0.004 0.000 0.188 31 N C -0.945 173.980 175.510 -0.975 0.000 1.122 31 N CA 0.185 52.890 53.050 -0.576 0.000 0.866 31 N CB 0.003 38.096 38.487 -0.657 0.000 0.970 31 N HN 0.562 nan 8.380 nan 0.000 0.462 32 Y N -1.435 118.798 120.300 -0.111 0.000 2.524 32 Y HA 0.334 4.886 4.550 0.004 0.000 0.347 32 Y C -0.456 175.354 175.900 -0.149 0.000 1.005 32 Y CA -1.476 56.580 58.100 -0.072 0.000 1.025 32 Y CB 0.587 39.072 38.460 0.041 0.000 1.275 32 Y HN -0.127 nan 8.280 nan 0.000 0.460 33 W N 3.707 125.046 121.300 0.065 0.000 2.210 33 W HA 0.324 4.986 4.660 0.004 0.000 0.330 33 W C -0.506 176.019 176.519 0.010 0.000 1.334 33 W CA -0.018 57.341 57.345 0.022 0.000 1.227 33 W CB 0.322 29.799 29.460 0.028 0.000 1.178 33 W HN 0.119 nan 8.180 nan 0.000 0.560 34 I N 4.628 125.337 120.570 0.232 0.000 2.339 34 I HA 0.199 4.371 4.170 0.004 0.000 0.290 34 I C -0.027 176.161 176.117 0.119 0.000 0.994 34 I CA -0.842 60.512 61.300 0.089 0.000 1.191 34 I CB 0.459 38.494 38.000 0.058 0.000 1.343 34 I HN 0.459 nan 8.210 nan 0.000 0.458 35 N N 5.044 123.726 118.700 -0.030 0.000 2.443 35 N HA 0.460 5.202 4.740 0.004 0.000 0.293 35 N C -1.456 173.940 175.510 -0.190 0.000 1.159 35 N CA -0.392 52.685 53.050 0.045 0.000 0.904 35 N CB 2.323 40.891 38.487 0.135 0.000 1.214 35 N HN 0.388 nan 8.380 nan 0.000 0.513 36 W N 0.411 121.638 121.300 -0.122 0.000 2.785 36 W HA 0.528 5.190 4.660 0.004 0.000 0.333 36 W C -0.688 175.768 176.519 -0.105 0.000 1.062 36 W CA -0.565 56.728 57.345 -0.086 0.000 1.233 36 W CB 1.401 30.794 29.460 -0.111 0.000 1.413 36 W HN -0.034 nan 8.180 nan 0.000 0.489 37 V N 3.184 123.287 119.914 0.314 0.000 2.656 37 V HA 0.439 4.561 4.120 0.004 0.000 0.307 37 V C -0.393 175.877 176.094 0.293 0.000 1.051 37 V CA -1.487 60.993 62.300 0.301 0.000 0.893 37 V CB 1.830 33.912 31.823 0.431 0.000 0.999 37 V HN 0.426 nan 8.190 nan 0.000 0.426 38 K N 3.498 123.966 120.400 0.114 0.000 2.164 38 K HA 0.675 4.998 4.320 0.004 0.000 0.258 38 K C -0.892 175.698 176.600 -0.017 0.000 0.951 38 K CA -0.562 55.655 56.287 -0.117 0.000 0.844 38 K CB 1.560 33.948 32.500 -0.187 0.000 1.099 38 K HN 0.768 nan 8.250 nan 0.000 0.435 39 Q N 4.067 123.783 119.800 -0.141 0.000 2.309 39 Q HA 0.228 4.571 4.340 0.004 0.000 0.254 39 Q C -1.314 174.635 176.000 -0.085 0.000 0.938 39 Q CA -0.689 55.102 55.803 -0.019 0.000 0.789 39 Q CB 1.301 30.110 28.738 0.118 0.000 1.313 39 Q HN 0.582 nan 8.270 nan 0.000 0.438 40 R N 3.339 123.820 120.500 -0.031 0.000 2.582 40 R HA 0.333 4.676 4.340 0.004 0.000 0.271 40 R C -2.307 173.994 176.300 0.002 0.000 1.078 40 R CA -1.663 54.425 56.100 -0.020 0.000 1.127 40 R CB 0.232 30.544 30.300 0.020 0.000 1.038 40 R HN 0.447 nan 8.270 nan 0.000 0.500 41 P HA -0.100 nan 4.420 nan 0.000 0.261 41 P C 0.590 177.907 177.300 0.029 0.000 1.173 41 P CA 1.134 64.245 63.100 0.017 0.000 0.760 41 P CB 0.393 32.110 31.700 0.028 0.000 0.783 42 G N 1.149 109.967 108.800 0.029 0.000 2.228 42 G HA2 -0.255 3.707 3.960 0.004 0.000 0.270 42 G HA3 -0.255 3.707 3.960 0.004 0.000 0.270 42 G C 0.400 175.320 174.900 0.033 0.000 0.976 42 G CA 0.207 45.325 45.100 0.032 0.000 0.636 42 G HN 0.520 nan 8.290 nan 0.000 0.542 43 Q N 0.099 119.921 119.800 0.037 0.000 2.448 43 Q HA 0.672 5.015 4.340 0.004 0.000 0.192 43 Q C 1.000 177.030 176.000 0.050 0.000 1.001 43 Q CA 0.078 55.907 55.803 0.044 0.000 1.018 43 Q CB -0.062 28.706 28.738 0.050 0.000 1.290 43 Q HN 0.505 nan 8.270 nan 0.000 0.517 44 G N -0.485 108.352 108.800 0.062 0.000 2.557 44 G HA2 0.594 4.556 3.960 0.004 0.000 0.302 44 G HA3 0.594 4.556 3.960 0.004 0.000 0.302 44 G C -0.659 174.303 174.900 0.103 0.000 1.311 44 G CA -0.711 44.432 45.100 0.072 0.000 1.030 44 G HN 0.273 nan 8.290 nan 0.000 0.509 45 L N -0.195 121.101 121.223 0.122 0.000 2.375 45 L HA 0.479 4.822 4.340 0.004 0.000 0.271 45 L C 0.138 177.132 176.870 0.206 0.000 1.107 45 L CA -0.225 54.723 54.840 0.179 0.000 0.806 45 L CB 1.106 43.283 42.059 0.197 0.000 1.146 45 L HN 0.451 nan 8.230 nan 0.000 0.447 46 E N 0.976 121.324 120.200 0.246 0.000 2.292 46 E HA 0.174 4.527 4.350 0.004 0.000 0.272 46 E C -1.787 175.012 176.600 0.333 0.000 0.881 46 E CA -0.715 55.865 56.400 0.300 0.000 0.754 46 E CB 2.473 32.377 29.700 0.340 0.000 1.201 46 E HN 0.441 nan 8.360 nan 0.000 0.425 47 W N 4.986 126.393 121.300 0.178 0.000 2.322 47 W HA 0.326 4.988 4.660 0.004 0.000 0.307 47 W C -0.099 176.506 176.519 0.142 0.000 1.220 47 W CA -0.177 57.249 57.345 0.135 0.000 1.210 47 W CB 0.450 29.972 29.460 0.103 0.000 1.223 47 W HN 0.635 nan 8.180 nan 0.000 0.511 48 I N 4.534 124.782 120.570 -0.536 0.000 2.556 48 I HA 0.346 4.518 4.170 0.004 0.000 0.251 48 I C 1.390 176.944 176.117 -0.939 0.000 1.105 48 I CA 0.914 61.821 61.300 -0.656 0.000 1.436 48 I CB -0.367 37.259 38.000 -0.624 0.000 1.139 48 I HN 0.578 nan 8.210 nan 0.000 0.438 49 G N 0.767 108.640 108.800 -1.546 0.000 2.315 49 G HA2 0.241 4.203 3.960 0.004 0.000 0.294 49 G HA3 0.241 4.203 3.960 0.004 0.000 0.294 49 G C -2.088 172.463 174.900 -0.582 0.000 1.300 49 G CA -0.507 43.714 45.100 -1.466 0.000 0.843 49 G HN 0.242 nan 8.290 nan 0.000 0.527 50 N N -1.168 117.493 118.700 -0.064 0.000 2.853 50 N HA 0.833 5.575 4.740 0.004 0.000 0.258 50 N C -0.659 175.098 175.510 0.411 0.000 1.444 50 N CA -0.250 52.986 53.050 0.310 0.000 0.837 50 N CB 2.140 40.936 38.487 0.516 0.000 1.489 50 N HN 1.168 nan 8.380 nan 0.000 0.529 51 I N -1.964 118.935 120.570 0.549 0.000 3.747 51 I HA 0.588 4.761 4.170 0.004 0.000 0.292 51 I C -2.426 173.714 176.117 0.038 0.000 1.173 51 I CA -1.497 60.020 61.300 0.360 0.000 1.233 51 I CB 2.043 40.150 38.000 0.179 0.000 1.254 51 I HN 0.425 nan 8.210 nan 0.000 0.419 52 P HA 0.274 nan 4.420 nan 0.000 0.332 52 P C 0.711 177.838 177.300 -0.288 0.000 1.067 52 P CA 0.584 63.413 63.100 -0.452 0.000 1.316 52 P CB 0.783 31.861 31.700 -1.036 0.000 1.222 53 G N 0.551 109.164 108.800 -0.312 0.000 2.471 53 G HA2 -0.144 3.819 3.960 0.004 0.000 0.219 53 G HA3 -0.144 3.819 3.960 0.004 0.000 0.219 53 G C 1.272 176.090 174.900 -0.137 0.000 1.125 53 G CA 1.530 46.511 45.100 -0.198 0.000 0.775 53 G HN 0.416 nan 8.290 nan 0.000 0.548 54 S N -2.920 112.690 115.700 -0.151 0.000 2.679 54 S HA 0.291 4.764 4.470 0.004 0.000 0.258 54 S C 1.083 175.661 174.600 -0.035 0.000 1.068 54 S CA 1.067 59.224 58.200 -0.071 0.000 1.115 54 S CB 0.399 63.569 63.200 -0.049 0.000 1.078 54 S HN 0.352 nan 8.310 nan 0.000 0.603 55 S N -0.009 115.651 115.700 -0.066 0.000 3.490 55 S HA -0.201 4.271 4.470 0.004 0.000 0.301 55 S C -0.163 174.448 174.600 0.020 0.000 1.233 55 S CA 0.605 58.795 58.200 -0.017 0.000 0.914 55 S CB -2.419 60.786 63.200 0.009 0.000 1.047 55 S HN 0.841 nan 8.310 nan 0.000 0.602 56 Y N 2.690 122.934 120.300 -0.093 0.000 2.497 56 Y HA 0.382 4.935 4.550 0.004 0.000 0.334 56 Y C 0.902 176.835 175.900 0.054 0.000 1.199 56 Y CA 1.348 59.436 58.100 -0.020 0.000 1.425 56 Y CB 0.636 39.104 38.460 0.013 0.000 1.291 56 Y HN 0.343 nan 8.280 nan 0.000 0.562 57 T N 1.757 116.326 114.554 0.026 0.000 2.896 57 T HA 0.556 4.908 4.350 0.004 0.000 0.297 57 T C -1.589 173.040 174.700 -0.119 0.000 1.108 57 T CA -0.979 61.159 62.100 0.062 0.000 1.004 57 T CB 1.581 70.402 68.868 -0.078 0.000 1.159 57 T HN 0.677 nan 8.240 nan 0.000 0.499 58 H N -0.276 118.874 119.070 0.133 0.000 2.679 58 H HA 0.612 5.171 4.556 0.004 0.000 0.360 58 H C -1.488 173.817 175.328 -0.038 0.000 1.105 58 H CA -0.479 55.695 56.048 0.210 0.000 1.196 58 H CB 1.485 31.461 29.762 0.357 0.000 1.636 58 H HN 0.616 nan 8.280 nan 0.000 0.531 59 Y N 0.618 121.081 120.300 0.272 0.000 2.485 59 Y HA 0.208 4.760 4.550 0.004 0.000 0.345 59 Y C 0.261 176.294 175.900 0.223 0.000 0.998 59 Y CA -1.120 57.035 58.100 0.092 0.000 1.059 59 Y CB 1.439 39.941 38.460 0.070 0.000 1.234 59 Y HN 0.603 nan 8.280 nan 0.000 0.461 60 N N 1.853 120.742 118.700 0.315 0.000 2.470 60 N HA -0.032 4.711 4.740 0.004 0.000 0.268 60 N C 0.941 176.658 175.510 0.344 0.000 1.136 60 N CA 0.246 53.572 53.050 0.460 0.000 0.961 60 N CB 1.224 40.027 38.487 0.527 0.000 1.067 60 N HN 0.809 nan 8.380 nan 0.000 0.468 61 E N 3.673 124.027 120.200 0.256 0.000 2.114 61 E HA -0.286 4.067 4.350 0.004 0.000 0.199 61 E C 1.385 178.025 176.600 0.066 0.000 1.008 61 E CA 1.773 58.260 56.400 0.145 0.000 0.810 61 E CB -0.052 29.712 29.700 0.105 0.000 0.739 61 E HN 0.761 nan 8.360 nan 0.000 0.456 62 K N -1.245 119.166 120.400 0.018 0.000 2.160 62 K HA -0.175 4.148 4.320 0.004 0.000 0.206 62 K C 0.927 177.295 176.600 -0.386 0.000 1.047 62 K CA 1.596 57.748 56.287 -0.225 0.000 0.930 62 K CB -0.222 32.056 32.500 -0.370 0.000 0.720 62 K HN 0.197 nan 8.250 nan 0.000 0.450 63 F N 0.296 120.289 119.950 0.072 0.000 2.653 63 F HA 0.257 4.786 4.527 0.004 0.000 0.304 63 F C 1.338 177.132 175.800 -0.010 0.000 1.092 63 F CA -0.299 57.729 58.000 0.047 0.000 1.279 63 F CB 0.497 39.539 39.000 0.071 0.000 1.044 63 F HN -0.139 nan 8.300 nan 0.000 0.564 64 K N 0.358 120.808 120.400 0.082 0.000 2.152 64 K HA -0.133 4.190 4.320 0.004 0.000 0.206 64 K C 1.013 177.516 176.600 -0.161 0.000 1.048 64 K CA 1.231 57.454 56.287 -0.107 0.000 0.933 64 K CB -0.116 32.342 32.500 -0.070 0.000 0.721 64 K HN 0.199 nan 8.250 nan 0.000 0.447 65 N N 0.487 119.142 118.700 -0.074 0.000 2.270 65 N HA -0.034 4.708 4.740 0.004 0.000 0.198 65 N C 1.143 176.628 175.510 -0.041 0.000 1.117 65 N CA 0.558 53.564 53.050 -0.073 0.000 0.845 65 N CB 0.832 39.287 38.487 -0.052 0.000 0.980 65 N HN 0.090 nan 8.380 nan 0.000 0.486 66 K N 0.513 120.914 120.400 0.002 0.000 2.403 66 K HA 0.331 4.653 4.320 0.004 0.000 0.199 66 K C 0.034 176.638 176.600 0.007 0.000 1.199 66 K CA 0.256 56.568 56.287 0.041 0.000 0.924 66 K CB 0.546 33.140 32.500 0.157 0.000 1.137 66 K HN -0.024 nan 8.250 nan 0.000 0.510 67 A N 0.067 122.896 122.820 0.015 0.000 2.340 67 A HA 0.714 5.036 4.320 0.004 0.000 0.331 67 A C -1.069 176.513 177.584 -0.004 0.000 1.140 67 A CA -0.526 51.502 52.037 -0.015 0.000 0.801 67 A CB 1.406 20.419 19.000 0.021 0.000 1.234 67 A HN 0.148 nan 8.150 nan 0.000 0.469 68 T N 2.496 117.055 114.554 0.010 0.000 2.937 68 T HA 0.497 4.849 4.350 0.004 0.000 0.297 68 T C -0.712 174.037 174.700 0.081 0.000 0.991 68 T CA -0.185 61.965 62.100 0.083 0.000 0.990 68 T CB 0.576 69.436 68.868 -0.014 0.000 0.991 68 T HN 0.478 nan 8.240 nan 0.000 0.440 69 L N 3.879 125.222 121.223 0.200 0.000 2.295 69 L HA 0.778 5.120 4.340 0.004 0.000 0.285 69 L C 0.707 177.657 176.870 0.133 0.000 1.035 69 L CA -0.669 54.216 54.840 0.075 0.000 0.806 69 L CB 1.484 43.544 42.059 0.002 0.000 1.214 69 L HN 0.788 nan 8.230 nan 0.000 0.426 70 T N -0.137 114.523 114.554 0.178 0.000 2.812 70 T HA 0.824 5.177 4.350 0.004 0.000 0.294 70 T C -0.538 174.355 174.700 0.322 0.000 1.159 70 T CA -0.744 61.479 62.100 0.206 0.000 1.008 70 T CB 2.077 71.044 68.868 0.166 0.000 1.289 70 T HN 0.481 nan 8.240 nan 0.000 0.514 71 V N -2.191 117.908 119.914 0.309 0.000 3.188 71 V HA 0.840 4.962 4.120 0.004 0.000 0.305 71 V C -1.930 174.377 176.094 0.356 0.000 1.232 71 V CA -0.900 61.628 62.300 0.379 0.000 1.043 71 V CB 2.170 34.194 31.823 0.336 0.000 1.068 71 V HN 1.079 nan 8.190 nan 0.000 0.439 72 D N 1.366 121.982 120.400 0.361 0.000 2.389 72 D HA 0.318 4.961 4.640 0.004 0.000 0.256 72 D C 1.162 177.582 176.300 0.200 0.000 1.239 72 D CA 0.479 54.632 54.000 0.256 0.000 0.925 72 D CB 1.955 42.926 40.800 0.286 0.000 1.145 72 D HN 0.967 nan 8.370 nan 0.000 0.542 73 T N -0.251 114.436 114.554 0.222 0.000 2.881 73 T HA -0.195 4.158 4.350 0.004 0.000 0.270 73 T C 1.817 176.576 174.700 0.099 0.000 1.068 73 T CA 1.537 63.780 62.100 0.238 0.000 1.131 73 T CB -0.162 68.802 68.868 0.159 0.000 0.871 73 T HN 0.259 nan 8.240 nan 0.000 0.479 74 S N 1.867 117.602 115.700 0.058 0.000 2.474 74 S HA -0.031 4.442 4.470 0.004 0.000 0.235 74 S C 1.957 176.543 174.600 -0.025 0.000 0.997 74 S CA 0.876 59.086 58.200 0.017 0.000 0.949 74 S CB -0.598 62.615 63.200 0.022 0.000 0.766 74 S HN 0.766 nan 8.310 nan 0.000 0.517 75 S N -0.777 114.890 115.700 -0.056 0.000 2.701 75 S HA 0.387 4.860 4.470 0.004 0.000 0.242 75 S C 0.405 174.834 174.600 -0.285 0.000 1.025 75 S CA 0.192 58.323 58.200 -0.115 0.000 1.016 75 S CB -0.190 62.978 63.200 -0.053 0.000 0.977 75 S HN 0.388 nan 8.310 nan 0.000 0.546 76 S N 1.224 116.673 115.700 -0.419 0.000 3.614 76 S HA -0.123 4.349 4.470 0.004 0.000 0.360 76 S C -0.031 173.649 174.600 -1.533 0.000 1.023 76 S CA 1.073 58.597 58.200 -1.127 0.000 1.114 76 S CB -2.043 60.715 63.200 -0.737 0.000 0.907 76 S HN 0.814 nan 8.310 nan 0.000 0.470 77 T N 1.373 115.348 114.554 -0.964 0.000 2.841 77 T HA 0.738 5.091 4.350 0.004 0.000 0.283 77 T C 0.056 174.525 174.700 -0.386 0.000 1.000 77 T CA 0.037 61.734 62.100 -0.673 0.000 0.977 77 T CB 1.919 70.458 68.868 -0.548 0.000 0.979 77 T HN 0.520 nan 8.240 nan 0.000 0.446 78 A N 2.543 125.241 122.820 -0.203 0.000 2.325 78 A HA 0.861 5.184 4.320 0.004 0.000 0.333 78 A C -1.584 175.967 177.584 -0.054 0.000 1.155 78 A CA -0.637 51.483 52.037 0.138 0.000 0.814 78 A CB 0.660 19.885 19.000 0.376 0.000 1.206 78 A HN 0.808 nan 8.150 nan 0.000 0.482 79 Y N -0.140 120.391 120.300 0.386 0.000 2.512 79 Y HA 0.650 5.202 4.550 0.004 0.000 0.348 79 Y C -0.117 175.721 175.900 -0.103 0.000 0.990 79 Y CA -0.659 57.561 58.100 0.200 0.000 1.033 79 Y CB 2.441 40.943 38.460 0.070 0.000 1.259 79 Y HN 0.706 nan 8.280 nan 0.000 0.461 80 M N 3.196 122.583 119.600 -0.354 0.000 2.151 80 M HA 0.420 4.903 4.480 0.004 0.000 0.290 80 M C -1.580 174.470 176.300 -0.417 0.000 0.965 80 M CA -0.401 54.470 55.300 -0.716 0.000 0.930 80 M CB 1.530 33.102 32.600 -1.712 0.000 1.560 80 M HN 0.854 nan 8.290 nan 0.000 0.438 81 Q N 3.419 123.068 119.800 -0.251 0.000 2.214 81 Q HA 0.819 5.162 4.340 0.004 0.000 0.251 81 Q C -1.897 173.986 176.000 -0.195 0.000 0.936 81 Q CA -0.632 55.058 55.803 -0.188 0.000 0.894 81 Q CB 1.470 30.136 28.738 -0.120 0.000 1.252 81 Q HN 0.783 nan 8.270 nan 0.000 0.448 82 L N 0.978 122.209 121.223 0.014 0.000 2.731 82 L HA 0.411 4.753 4.340 0.004 0.000 0.256 82 L C -0.792 176.105 176.870 0.045 0.000 0.947 82 L CA -0.316 54.544 54.840 0.034 0.000 0.914 82 L CB 2.184 44.263 42.059 0.033 0.000 1.470 82 L HN 0.910 nan 8.230 nan 0.000 0.421 83 T N -3.332 111.259 114.554 0.061 0.000 2.831 83 T HA 0.466 4.819 4.350 0.004 0.000 0.287 83 T C 0.975 175.722 174.700 0.078 0.000 1.070 83 T CA 0.108 62.244 62.100 0.060 0.000 1.010 83 T CB 1.421 70.320 68.868 0.051 0.000 1.264 83 T HN 0.658 nan 8.240 nan 0.000 0.532 84 S N -0.158 115.586 115.700 0.074 0.000 2.419 84 S HA -0.145 4.327 4.470 0.004 0.000 0.235 84 S C 1.125 175.779 174.600 0.091 0.000 1.019 84 S CA 1.343 59.593 58.200 0.084 0.000 0.982 84 S CB -0.874 62.371 63.200 0.074 0.000 0.789 84 S HN 0.705 nan 8.310 nan 0.000 0.490 85 D N 1.844 122.296 120.400 0.087 0.000 2.350 85 D HA -0.006 4.637 4.640 0.004 0.000 0.216 85 D C 0.969 177.353 176.300 0.140 0.000 0.968 85 D CA 0.755 54.813 54.000 0.097 0.000 0.894 85 D CB -0.271 40.578 40.800 0.082 0.000 0.909 85 D HN 0.533 nan 8.370 nan 0.000 0.520 86 D N -0.174 120.321 120.400 0.158 0.000 2.354 86 D HA 0.017 4.660 4.640 0.004 0.000 0.209 86 D C 0.194 176.651 176.300 0.262 0.000 1.015 86 D CA 0.176 54.321 54.000 0.242 0.000 0.867 86 D CB 0.256 41.174 40.800 0.197 0.000 0.933 86 D HN -0.091 nan 8.370 nan 0.000 0.520 87 S N 0.754 116.554 115.700 0.167 0.000 2.515 87 S HA 0.421 4.893 4.470 0.004 0.000 0.285 87 S C 0.290 174.938 174.600 0.081 0.000 1.265 87 S CA -0.155 58.127 58.200 0.137 0.000 1.079 87 S CB 0.836 64.098 63.200 0.105 0.000 0.877 87 S HN 0.375 nan 8.310 nan 0.000 0.493 88 A N 3.236 126.080 122.820 0.041 0.000 2.452 88 A HA 0.549 4.871 4.320 0.004 0.000 0.294 88 A C -1.356 176.097 177.584 -0.218 0.000 1.010 88 A CA -0.694 51.247 52.037 -0.160 0.000 0.613 88 A CB 0.514 19.275 19.000 -0.399 0.000 1.363 88 A HN 0.520 nan 8.150 nan 0.000 0.463 89 V N 0.919 120.649 119.914 -0.305 0.000 2.439 89 V HA 0.509 4.632 4.120 0.004 0.000 0.282 89 V C -1.249 174.575 176.094 -0.451 0.000 1.039 89 V CA 0.055 62.174 62.300 -0.302 0.000 0.913 89 V CB 0.831 32.439 31.823 -0.358 0.000 0.983 89 V HN 0.653 nan 8.190 nan 0.000 0.460 90 Y N 4.524 124.741 120.300 -0.139 0.000 2.328 90 Y HA 0.585 5.137 4.550 0.004 0.000 0.336 90 Y C -0.358 175.582 175.900 0.067 0.000 0.960 90 Y CA -0.616 57.502 58.100 0.030 0.000 1.134 90 Y CB 1.272 39.807 38.460 0.126 0.000 1.166 90 Y HN 0.525 nan 8.280 nan 0.000 0.464 91 Y N 1.811 122.330 120.300 0.365 0.000 2.419 91 Y HA 0.574 5.126 4.550 0.004 0.000 0.328 91 Y C 0.356 176.285 175.900 0.048 0.000 1.162 91 Y CA -1.273 56.988 58.100 0.269 0.000 1.174 91 Y CB 1.242 39.959 38.460 0.427 0.000 1.228 91 Y HN 0.680 nan 8.280 nan 0.000 0.473 92 c N 0.522 119.077 118.600 -0.074 0.000 2.435 92 c HA 1.021 5.594 4.570 0.004 0.000 0.333 92 c C -0.270 173.594 174.090 -0.377 0.000 1.202 92 c CA -0.882 55.048 56.329 -0.665 0.000 1.830 92 c CB 0.335 42.120 42.510 -1.208 0.000 2.326 92 c HN 1.023 nan 8.230 nan 0.000 0.507 93 A N 2.902 125.422 122.820 -0.499 0.000 2.520 93 A HA 0.841 5.164 4.320 0.004 0.000 0.298 93 A C -0.728 176.653 177.584 -0.339 0.000 1.051 93 A CA -0.626 51.075 52.037 -0.561 0.000 0.690 93 A CB 1.080 19.324 19.000 -1.260 0.000 1.281 93 A HN 1.144 nan 8.150 nan 0.000 0.402 94 N N 0.720 119.293 118.700 -0.213 0.000 2.619 94 N HA 0.710 5.453 4.740 0.004 0.000 0.294 94 N C -0.778 174.690 175.510 -0.070 0.000 1.279 94 N CA -0.855 52.151 53.050 -0.072 0.000 0.867 94 N CB 1.944 40.416 38.487 -0.024 0.000 1.329 94 N HN 0.529 nan 8.380 nan 0.000 0.557 95 K N 1.259 121.670 120.400 0.017 0.000 2.613 95 K HA 0.270 4.593 4.320 0.004 0.000 0.248 95 K C -1.614 175.020 176.600 0.056 0.000 0.959 95 K CA -0.605 55.691 56.287 0.014 0.000 0.855 95 K CB 1.091 33.590 32.500 -0.001 0.000 1.143 95 K HN 0.486 nan 8.250 nan 0.000 0.437 96 L N 5.065 126.277 121.223 -0.018 0.000 2.283 96 L HA 0.353 4.695 4.340 0.004 0.000 0.281 96 L C 1.038 177.959 176.870 0.085 0.000 1.033 96 L CA 0.267 55.018 54.840 -0.148 0.000 0.848 96 L CB 0.106 41.981 42.059 -0.307 0.000 1.226 96 L HN 1.132 nan 8.230 nan 0.000 0.429 97 G N 3.463 112.324 108.800 0.101 0.000 2.561 97 G HA2 -0.348 3.614 3.960 0.004 0.000 0.289 97 G HA3 -0.348 3.614 3.960 0.004 0.000 0.289 97 G C 0.294 175.031 174.900 -0.272 0.000 1.169 97 G CA 0.656 45.732 45.100 -0.041 0.000 0.980 97 G HN 0.669 nan 8.290 nan 0.000 0.550 98 W N 1.036 122.111 121.300 -0.375 0.000 2.905 98 W HA 0.499 5.161 4.660 0.004 0.000 0.251 98 W C 1.279 177.380 176.519 -0.697 0.000 1.305 98 W CA -0.159 56.826 57.345 -0.600 0.000 1.465 98 W CB -0.034 28.927 29.460 -0.831 0.000 1.122 98 W HN 0.274 nan 8.180 nan 0.000 0.659 102 Y N -0.062 120.193 120.300 -0.076 0.000 2.446 102 Y HA 0.654 5.207 4.550 0.004 0.000 0.345 102 Y C -0.593 175.281 175.900 -0.044 0.000 0.984 102 Y CA 0.005 58.121 58.100 0.027 0.000 1.058 102 Y CB 1.859 40.291 38.460 -0.047 0.000 1.220 102 Y HN 0.347 nan 8.280 nan 0.000 0.455 103 W N 0.953 122.283 121.300 0.050 0.000 2.627 103 W HA 0.697 5.359 4.660 0.004 0.000 0.339 103 W C 0.363 176.913 176.519 0.051 0.000 1.058 103 W CA -1.147 56.198 57.345 0.000 0.000 1.223 103 W CB 1.299 30.690 29.460 -0.114 0.000 1.389 103 W HN 0.681 nan 8.180 nan 0.000 0.541 104 G N 0.503 109.483 108.800 0.301 0.000 2.580 104 G HA2 0.328 4.291 3.960 0.004 0.000 0.278 104 G HA3 0.328 4.291 3.960 0.004 0.000 0.278 104 G C 0.326 175.430 174.900 0.340 0.000 1.212 104 G CA -0.536 44.703 45.100 0.233 0.000 0.939 104 G HN 0.603 nan 8.290 nan 0.000 0.513 105 Q N -0.874 119.072 119.800 0.244 0.000 2.472 105 Q HA 0.382 4.725 4.340 0.004 0.000 0.208 105 Q C 1.032 177.190 176.000 0.264 0.000 0.958 105 Q CA 0.439 56.391 55.803 0.249 0.000 0.932 105 Q CB 0.026 28.841 28.738 0.129 0.000 1.007 105 Q HN 1.491 nan 8.270 nan 0.000 0.508 106 G N -0.288 108.643 108.800 0.218 0.000 2.777 106 G HA2 -0.134 3.829 3.960 0.004 0.000 0.686 106 G HA3 -0.134 3.829 3.960 0.004 0.000 0.686 106 G C -0.664 174.206 174.900 -0.051 0.000 1.177 106 G CA -0.362 44.693 45.100 -0.076 0.000 0.775 106 G HN 0.165 nan 8.290 nan 0.000 0.613 107 T N 2.113 116.669 114.554 0.003 0.000 2.771 107 T HA 0.509 4.862 4.350 0.004 0.000 0.281 107 T C 0.328 175.049 174.700 0.035 0.000 0.982 107 T CA -0.366 61.761 62.100 0.046 0.000 0.978 107 T CB 1.599 70.537 68.868 0.118 0.000 0.930 107 T HN 1.047 nan 8.240 nan 0.000 0.447 108 L N 5.723 126.943 121.223 -0.006 0.000 2.283 108 L HA 0.466 4.809 4.340 0.004 0.000 0.287 108 L C -0.635 176.254 176.870 0.033 0.000 1.073 108 L CA -0.165 54.669 54.840 -0.012 0.000 0.822 108 L CB 0.277 42.301 42.059 -0.059 0.000 1.186 108 L HN 0.401 nan 8.230 nan 0.000 0.436 109 V N 4.762 124.744 119.914 0.112 0.000 2.385 109 V HA 0.369 4.492 4.120 0.004 0.000 0.269 109 V C 0.308 176.455 176.094 0.088 0.000 1.043 109 V CA -0.290 62.082 62.300 0.121 0.000 0.906 109 V CB 1.140 33.097 31.823 0.224 0.000 0.995 109 V HN 0.837 nan 8.190 nan 0.000 0.467 110 T N 4.910 119.491 114.554 0.045 0.000 2.772 110 T HA 0.405 4.758 4.350 0.004 0.000 0.288 110 T C -0.167 174.590 174.700 0.096 0.000 0.994 110 T CA -0.355 61.774 62.100 0.048 0.000 0.951 110 T CB 1.379 70.217 68.868 -0.049 0.000 0.933 110 T HN 0.306 nan 8.240 nan 0.000 0.447 111 V N 3.735 123.721 119.914 0.120 0.000 2.368 111 V HA 0.627 4.750 4.120 0.004 0.000 0.266 111 V C 0.319 176.507 176.094 0.156 0.000 1.045 111 V CA -0.126 62.246 62.300 0.120 0.000 0.899 111 V CB 0.705 32.589 31.823 0.102 0.000 1.006 111 V HN 0.931 nan 8.190 nan 0.000 0.470 112 S N 3.327 119.131 115.700 0.173 0.000 2.547 112 S HA 0.671 5.143 4.470 0.004 0.000 0.270 112 S C 0.509 175.192 174.600 0.138 0.000 1.150 112 S CA 0.220 58.540 58.200 0.199 0.000 0.850 112 S CB 2.030 65.478 63.200 0.413 0.000 1.118 112 S HN 0.832 nan 8.310 nan 0.000 0.461 113 A N 1.949 124.814 122.820 0.076 0.000 2.218 113 A HA 0.683 5.005 4.320 0.004 0.000 0.209 113 A C 1.066 178.661 177.584 0.018 0.000 1.168 113 A CA 0.727 52.789 52.037 0.041 0.000 0.804 113 A CB -0.635 18.374 19.000 0.015 0.000 0.834 113 A HN 1.246 nan 8.150 nan 0.000 0.482 114 A N 0.844 123.654 122.820 -0.017 0.000 2.366 114 A HA 0.476 4.799 4.320 0.004 0.000 0.249 114 A C 0.472 178.071 177.584 0.025 0.000 1.084 114 A CA -0.217 51.750 52.037 -0.117 0.000 0.794 114 A CB 0.085 18.787 19.000 -0.497 0.000 1.034 114 A HN 0.580 nan 8.150 nan 0.000 0.491 115 K N 0.485 120.893 120.400 0.013 0.000 2.154 115 K HA 0.411 4.734 4.320 0.004 0.000 0.264 115 K C 0.081 176.810 176.600 0.215 0.000 1.008 115 K CA -0.101 56.247 56.287 0.101 0.000 0.937 115 K CB 0.766 33.303 32.500 0.060 0.000 1.002 115 K HN 0.500 nan 8.250 nan 0.000 0.469 116 T N 1.409 116.107 114.554 0.241 0.000 2.916 116 T HA 0.092 4.444 4.350 0.004 0.000 0.303 116 T C -0.717 174.148 174.700 0.274 0.000 1.025 116 T CA 0.055 62.344 62.100 0.314 0.000 1.142 116 T CB 0.054 69.047 68.868 0.209 0.000 0.947 116 T HN 0.632 nan 8.240 nan 0.000 0.544 117 T N 4.420 119.184 114.554 0.349 0.000 2.881 117 T HA 0.652 5.004 4.350 0.004 0.000 0.291 117 T C -0.076 174.766 174.700 0.237 0.000 0.990 117 T CA -0.559 61.687 62.100 0.244 0.000 0.976 117 T CB 1.350 70.332 68.868 0.190 0.000 0.970 117 T HN 0.946 nan 8.240 nan 0.000 0.438 118 A N 5.277 128.197 122.820 0.166 0.000 2.445 118 A HA 0.636 4.958 4.320 0.004 0.000 0.242 118 A C -2.044 175.536 177.584 -0.007 0.000 1.075 118 A CA -1.117 50.972 52.037 0.086 0.000 0.777 118 A CB -0.226 18.828 19.000 0.091 0.000 1.013 118 A HN 0.553 nan 8.150 nan 0.000 0.493 119 P HA 0.251 nan 4.420 nan 0.000 0.276 119 P C -0.656 176.574 177.300 -0.117 0.000 1.244 119 P CA -0.295 62.755 63.100 -0.083 0.000 0.801 119 P CB 1.153 32.705 31.700 -0.245 0.000 1.006 120 S N 0.535 116.138 115.700 -0.162 0.000 2.429 120 S HA 0.344 4.816 4.470 0.004 0.000 0.302 120 S C -0.039 174.194 174.600 -0.611 0.000 1.115 120 S CA -0.591 57.402 58.200 -0.345 0.000 1.095 120 S CB 0.592 63.602 63.200 -0.318 0.000 0.987 120 S HN 0.190 nan 8.310 nan 0.000 0.474 121 V N 4.941 124.537 119.914 -0.529 0.000 2.370 121 V HA 0.418 4.540 4.120 0.004 0.000 0.279 121 V C -1.225 174.602 176.094 -0.445 0.000 1.029 121 V CA -0.618 61.421 62.300 -0.435 0.000 0.870 121 V CB 0.293 31.977 31.823 -0.231 0.000 0.984 121 V HN 0.745 nan 8.190 nan 0.000 0.451 122 Y N 6.076 126.384 120.300 0.013 0.000 2.364 122 Y HA 0.545 5.097 4.550 0.003 0.000 0.340 122 Y C -2.198 173.725 175.900 0.039 0.000 0.975 122 Y CA -3.408 54.708 58.100 0.027 0.000 1.089 122 Y CB 1.804 40.284 38.460 0.033 0.000 1.192 122 Y HN 0.421 nan 8.280 nan 0.000 0.454 123 P HA 0.261 nan 4.420 nan 0.000 0.280 123 P C -0.947 176.450 177.300 0.161 0.000 1.244 123 P CA -0.157 63.045 63.100 0.169 0.000 0.784 123 P CB 1.506 33.302 31.700 0.159 0.000 0.913 124 L N 2.610 123.921 121.223 0.148 0.000 2.337 124 L HA 0.554 4.897 4.340 0.004 0.000 0.269 124 L C 0.602 177.498 176.870 0.045 0.000 1.018 124 L CA -0.748 54.152 54.840 0.100 0.000 0.876 124 L CB 1.290 43.410 42.059 0.101 0.000 1.236 124 L HN 0.371 nan 8.230 nan 0.000 0.436 125 A N 4.678 127.531 122.820 0.055 0.000 2.282 125 A HA 0.846 5.169 4.320 0.004 0.000 0.319 125 A C -2.411 175.193 177.584 0.033 0.000 1.121 125 A CA -1.495 50.563 52.037 0.034 0.000 0.836 125 A CB 0.371 19.478 19.000 0.178 0.000 1.146 125 A HN 0.391 nan 8.150 nan 0.000 0.494 126 P HA 0.194 nan 4.420 nan 0.000 0.268 126 P C -0.406 176.938 177.300 0.073 0.000 1.208 126 P CA -0.255 62.871 63.100 0.044 0.000 0.777 126 P CB 0.295 32.039 31.700 0.073 0.000 0.875 127 V N 2.203 122.147 119.914 0.050 0.000 2.720 127 V HA -0.126 3.997 4.120 0.004 0.000 0.307 127 V C 1.412 177.540 176.094 0.057 0.000 1.071 127 V CA -0.012 62.315 62.300 0.045 0.000 1.199 127 V CB -0.183 31.659 31.823 0.031 0.000 0.900 127 V HN 0.850 nan 8.190 nan 0.000 0.494 137 S N -0.397 115.311 115.700 0.013 0.000 2.689 137 S HA 0.899 5.371 4.470 0.004 0.000 0.306 137 S C -0.869 173.735 174.600 0.008 0.000 1.104 137 S CA -0.630 57.575 58.200 0.007 0.000 0.973 137 S CB 1.520 64.714 63.200 -0.010 0.000 1.121 137 S HN 1.870 nan 8.310 nan 0.000 0.523 138 V N 0.745 120.654 119.914 -0.010 0.000 2.709 138 V HA 0.686 4.808 4.120 0.004 0.000 0.308 138 V C -0.978 175.044 176.094 -0.120 0.000 1.062 138 V CA -0.187 62.095 62.300 -0.030 0.000 0.901 138 V CB 2.190 34.035 31.823 0.036 0.000 1.003 138 V HN 1.127 nan 8.190 nan 0.000 0.425 139 T N 7.819 122.297 114.554 -0.126 0.000 2.794 139 T HA 0.651 5.003 4.350 0.004 0.000 0.280 139 T C -0.442 174.118 174.700 -0.234 0.000 0.987 139 T CA -0.194 61.809 62.100 -0.161 0.000 0.993 139 T CB 0.922 69.749 68.868 -0.070 0.000 0.939 139 T HN 0.527 nan 8.240 nan 0.000 0.449 140 L N 1.719 122.743 121.223 -0.332 0.000 2.286 140 L HA 0.953 5.295 4.340 0.004 0.000 0.265 140 L C 0.648 177.436 176.870 -0.137 0.000 1.012 140 L CA -1.026 53.608 54.840 -0.343 0.000 0.818 140 L CB 2.033 43.732 42.059 -0.599 0.000 1.337 140 L HN 0.776 nan 8.230 nan 0.000 0.438 141 G N -0.938 107.898 108.800 0.060 0.000 2.727 141 G HA2 0.554 4.516 3.960 0.004 0.000 0.289 141 G HA3 0.554 4.516 3.960 0.004 0.000 0.289 141 G C -2.247 172.897 174.900 0.406 0.000 1.418 141 G CA -0.382 44.885 45.100 0.279 0.000 0.818 141 G HN 0.639 nan 8.290 nan 0.000 0.486 142 c N 0.388 119.195 118.600 0.345 0.000 2.642 142 c HA 0.706 5.279 4.570 0.004 0.000 0.344 142 c C -1.236 172.925 174.090 0.119 0.000 1.110 142 c CA -0.720 55.704 56.329 0.159 0.000 1.298 142 c CB 0.305 42.755 42.510 -0.100 0.000 1.827 142 c HN 0.851 nan 8.230 nan 0.000 0.467 143 L N 6.950 128.241 121.223 0.113 0.000 2.287 143 L HA 0.778 5.120 4.340 0.004 0.000 0.287 143 L C -0.765 176.119 176.870 0.023 0.000 1.022 143 L CA 0.045 54.957 54.840 0.121 0.000 0.814 143 L CB 1.634 43.827 42.059 0.222 0.000 1.217 143 L HN 0.515 nan 8.230 nan 0.000 0.420 144 V N 5.839 125.775 119.914 0.036 0.000 2.284 144 V HA 0.450 4.573 4.120 0.004 0.000 0.274 144 V C -0.006 176.167 176.094 0.132 0.000 1.023 144 V CA -0.658 61.641 62.300 -0.001 0.000 0.808 144 V CB 0.844 32.656 31.823 -0.019 0.000 1.035 144 V HN 0.772 nan 8.190 nan 0.000 0.445 145 K N 2.796 123.231 120.400 0.059 0.000 2.208 145 K HA 0.658 4.981 4.320 0.004 0.000 0.247 145 K C 0.860 177.533 176.600 0.121 0.000 0.953 145 K CA 0.118 56.476 56.287 0.118 0.000 0.837 145 K CB 1.681 34.274 32.500 0.155 0.000 1.131 145 K HN 0.852 nan 8.250 nan 0.000 0.431 146 G N 2.815 111.659 108.800 0.073 0.000 2.338 146 G HA2 -0.277 3.686 3.960 0.004 0.000 0.296 146 G HA3 -0.277 3.686 3.960 0.004 0.000 0.296 146 G C -0.645 174.312 174.900 0.094 0.000 1.040 146 G CA 1.184 46.311 45.100 0.044 0.000 1.004 146 G HN 0.623 nan 8.290 nan 0.000 0.509 147 Y N -2.448 117.882 120.300 0.050 0.000 2.650 147 Y HA 0.900 5.452 4.550 0.004 0.000 0.331 147 Y C -0.361 175.704 175.900 0.275 0.000 1.082 147 Y CA -2.958 55.150 58.100 0.014 0.000 1.171 147 Y CB 1.431 39.703 38.460 -0.313 0.000 1.326 147 Y HN 0.538 nan 8.280 nan 0.000 0.513 148 F N 1.761 121.905 119.950 0.323 0.000 2.686 148 F HA 0.502 5.032 4.527 0.004 0.000 0.315 148 F C -3.151 172.914 175.800 0.441 0.000 1.088 148 F CA -1.676 56.548 58.000 0.373 0.000 1.034 148 F CB 1.919 41.034 39.000 0.192 0.000 1.280 148 F HN 0.472 nan 8.300 nan 0.000 0.463 149 P HA 0.267 nan 4.420 nan 0.000 0.310 149 P C -0.919 176.360 177.300 -0.035 0.000 1.309 149 P CA -0.233 62.486 63.100 -0.635 0.000 0.769 149 P CB 1.233 32.494 31.700 -0.732 0.000 1.327 150 E N 0.260 120.271 120.200 -0.315 0.000 2.392 150 E HA 0.217 4.569 4.350 0.004 0.000 0.259 150 E C -1.817 174.724 176.600 -0.100 0.000 1.108 150 E CA -0.910 55.354 56.400 -0.227 0.000 0.916 150 E CB -0.049 29.364 29.700 -0.479 0.000 0.989 150 E HN 0.428 nan 8.360 nan 0.000 0.432 151 P HA 0.353 nan 4.420 nan 0.000 0.295 151 P C -1.037 176.256 177.300 -0.012 0.000 1.303 151 P CA -0.586 62.491 63.100 -0.038 0.000 0.907 151 P CB 1.608 33.269 31.700 -0.066 0.000 1.322 152 V N -4.413 115.441 119.914 -0.100 0.000 2.914 152 V HA 0.773 4.895 4.120 0.004 0.000 0.314 152 V C -0.629 175.394 176.094 -0.118 0.000 1.084 152 V CA -0.538 61.654 62.300 -0.179 0.000 0.963 152 V CB 1.508 33.068 31.823 -0.438 0.000 1.025 152 V HN 0.471 nan 8.190 nan 0.000 0.432 153 T N 4.683 119.171 114.554 -0.110 0.000 2.792 153 T HA 0.697 5.050 4.350 0.004 0.000 0.280 153 T C -0.577 174.054 174.700 -0.115 0.000 0.990 153 T CA -0.199 61.849 62.100 -0.087 0.000 0.960 153 T CB 1.230 70.058 68.868 -0.065 0.000 0.939 153 T HN 0.885 nan 8.240 nan 0.000 0.439 163 S N -0.263 115.476 115.700 0.065 0.000 3.561 163 S HA -0.219 4.254 4.470 0.004 0.000 0.318 163 S C 1.317 175.939 174.600 0.036 0.000 1.181 163 S CA 1.503 59.722 58.200 0.032 0.000 0.916 163 S CB -1.302 61.914 63.200 0.027 0.000 0.966 163 S HN 1.004 nan 8.310 nan 0.000 0.550 164 G N -0.900 107.937 108.800 0.061 0.000 2.213 164 G HA2 -0.324 3.638 3.960 0.004 0.000 0.226 164 G HA3 -0.324 3.638 3.960 0.004 0.000 0.226 164 G C 0.859 175.795 174.900 0.059 0.000 0.992 164 G CA 0.644 45.777 45.100 0.056 0.000 0.632 164 G HN 0.938 nan 8.290 nan 0.000 0.511 165 S N -0.398 115.340 115.700 0.063 0.000 2.368 165 S HA 0.097 4.570 4.470 0.004 0.000 0.225 165 S C 1.131 175.761 174.600 0.050 0.000 1.030 165 S CA 0.909 59.140 58.200 0.051 0.000 0.999 165 S CB 0.070 63.301 63.200 0.053 0.000 0.844 165 S HN 0.541 nan 8.310 nan 0.000 0.459 166 L N 2.541 123.811 121.223 0.079 0.000 2.259 166 L HA 0.283 4.626 4.340 0.004 0.000 0.288 166 L C 0.522 177.426 176.870 0.057 0.000 1.051 166 L CA -0.209 54.660 54.840 0.048 0.000 0.824 166 L CB 1.014 43.102 42.059 0.048 0.000 1.206 166 L HN 0.289 nan 8.230 nan 0.000 0.429 167 S N -0.103 115.603 115.700 0.010 0.000 2.628 167 S HA 0.190 4.662 4.470 0.004 0.000 0.246 167 S C 0.571 175.140 174.600 -0.051 0.000 1.062 167 S CA -0.373 57.831 58.200 0.007 0.000 1.028 167 S CB 0.450 63.658 63.200 0.013 0.000 0.985 167 S HN 0.463 nan 8.310 nan 0.000 0.551 168 S N 1.779 117.437 115.700 -0.070 0.000 2.584 168 S HA 0.671 5.144 4.470 0.004 0.000 0.273 168 S C 0.791 175.299 174.600 -0.153 0.000 1.311 168 S CA 0.268 58.409 58.200 -0.097 0.000 1.034 168 S CB 0.561 63.718 63.200 -0.072 0.000 0.939 168 S HN 1.291 nan 8.310 nan 0.000 0.513 172 H N 1.901 120.934 119.070 -0.063 0.000 2.800 172 H HA 0.525 5.084 4.556 0.004 0.000 0.322 172 H C -0.691 174.454 175.328 -0.305 0.000 0.979 172 H CA -0.369 55.522 56.048 -0.262 0.000 1.277 172 H CB 2.154 31.698 29.762 -0.363 0.000 1.484 172 H HN 0.567 nan 8.280 nan 0.000 0.512 173 T N 5.070 119.519 114.554 -0.175 0.000 2.756 173 T HA 0.296 4.649 4.350 0.004 0.000 0.290 173 T C 0.218 174.806 174.700 -0.186 0.000 0.985 173 T CA -0.526 61.539 62.100 -0.059 0.000 0.955 173 T CB 0.008 68.894 68.868 0.030 0.000 0.930 173 T HN 0.180 nan 8.240 nan 0.000 0.451 174 F N 4.001 124.017 119.950 0.110 0.000 2.412 174 F HA 0.358 4.887 4.527 0.004 0.000 0.348 174 F C -1.717 174.130 175.800 0.078 0.000 1.102 174 F CA -2.466 55.586 58.000 0.086 0.000 1.196 174 F CB 0.042 39.090 39.000 0.080 0.000 1.144 174 F HN 0.323 nan 8.300 nan 0.000 0.541 175 P HA 0.063 nan 4.420 nan 0.000 0.266 175 P C -0.723 176.684 177.300 0.178 0.000 1.195 175 P CA -0.124 63.065 63.100 0.148 0.000 0.768 175 P CB 0.488 32.258 31.700 0.116 0.000 0.838 176 A N 3.066 125.980 122.820 0.157 0.000 2.498 176 A HA 0.297 4.620 4.320 0.004 0.000 0.239 176 A C -0.118 177.607 177.584 0.234 0.000 1.068 176 A CA 0.174 52.332 52.037 0.202 0.000 0.766 176 A CB -0.064 19.021 19.000 0.142 0.000 1.003 176 A HN 0.390 nan 8.150 nan 0.000 0.497 177 V N 3.490 123.549 119.914 0.240 0.000 2.540 177 V HA 0.341 4.464 4.120 0.004 0.000 0.302 177 V C -0.381 175.775 176.094 0.103 0.000 1.035 177 V CA -0.577 61.828 62.300 0.174 0.000 0.873 177 V CB 1.524 33.403 31.823 0.093 0.000 0.992 177 V HN 0.849 nan 8.190 nan 0.000 0.428 178 L N 4.712 125.928 121.223 -0.012 0.000 2.290 178 L HA 0.595 4.938 4.340 0.004 0.000 0.284 178 L C -0.282 176.472 176.870 -0.193 0.000 1.078 178 L CA 0.819 55.444 54.840 -0.358 0.000 0.815 178 L CB 0.923 42.721 42.059 -0.435 0.000 1.162 178 L HN 0.836 nan 8.230 nan 0.000 0.435 179 Q N 3.908 123.584 119.800 -0.208 0.000 2.313 179 Q HA 0.485 4.827 4.340 0.004 0.000 0.260 179 Q C -0.888 175.036 176.000 -0.126 0.000 0.972 179 Q CA -0.334 55.396 55.803 -0.122 0.000 0.886 179 Q CB 1.533 30.227 28.738 -0.074 0.000 1.373 179 Q HN 0.957 nan 8.270 nan 0.000 0.416 184 L N 0.508 121.595 121.223 -0.227 0.000 2.371 184 L HA 0.503 4.845 4.340 0.004 0.000 0.262 184 L C -0.887 175.772 176.870 -0.353 0.000 1.006 184 L CA -1.016 53.714 54.840 -0.184 0.000 0.818 184 L CB 1.853 43.854 42.059 -0.096 0.000 1.354 184 L HN -0.213 nan 8.230 nan 0.000 0.415 185 Y N 0.043 120.135 120.300 -0.346 0.000 2.335 185 Y HA 0.499 5.051 4.550 0.004 0.000 0.323 185 Y C 0.368 175.955 175.900 -0.521 0.000 1.224 185 Y CA -0.183 57.588 58.100 -0.548 0.000 1.241 185 Y CB 1.978 39.827 38.460 -1.020 0.000 1.235 185 Y HN 0.372 nan 8.280 nan 0.000 0.492 186 T N 4.297 118.826 114.554 -0.041 0.000 2.893 186 T HA 0.634 4.986 4.350 0.004 0.000 0.293 186 T C -1.535 173.275 174.700 0.184 0.000 1.027 186 T CA -0.697 61.451 62.100 0.080 0.000 0.988 186 T CB 1.232 70.134 68.868 0.057 0.000 1.043 186 T HN 0.568 nan 8.240 nan 0.000 0.461 187 L N 2.260 123.632 121.223 0.248 0.000 2.424 187 L HA 0.901 5.244 4.340 0.004 0.000 0.258 187 L C -1.000 175.984 176.870 0.189 0.000 0.995 187 L CA -0.404 54.577 54.840 0.236 0.000 0.821 187 L CB 2.078 44.302 42.059 0.275 0.000 1.383 187 L HN 0.846 nan 8.230 nan 0.000 0.410 188 S N 1.366 117.203 115.700 0.228 0.000 2.638 188 S HA 0.846 5.319 4.470 0.004 0.000 0.274 188 S C -1.101 173.738 174.600 0.400 0.000 1.157 188 S CA -0.501 57.835 58.200 0.228 0.000 0.826 188 S CB 1.775 65.054 63.200 0.130 0.000 1.139 188 S HN 0.855 nan 8.310 nan 0.000 0.474 189 S N 0.243 116.181 115.700 0.396 0.000 2.537 189 S HA 0.801 5.274 4.470 0.004 0.000 0.270 189 S C -1.096 173.849 174.600 0.575 0.000 1.142 189 S CA -0.108 58.394 58.200 0.503 0.000 0.870 189 S CB 1.340 64.759 63.200 0.366 0.000 1.112 189 S HN 1.769 nan 8.310 nan 0.000 0.466 190 S N 1.713 117.720 115.700 0.511 0.000 2.634 190 S HA 0.905 5.378 4.470 0.004 0.000 0.296 190 S C -0.975 173.620 174.600 -0.009 0.000 1.104 190 S CA -0.724 57.648 58.200 0.286 0.000 0.920 190 S CB 1.487 64.860 63.200 0.288 0.000 1.111 190 S HN 1.547 nan 8.310 nan 0.000 0.493 191 V N 0.834 120.547 119.914 -0.335 0.000 2.851 191 V HA 0.729 4.852 4.120 0.004 0.000 0.307 191 V C -1.450 174.401 176.094 -0.405 0.000 1.129 191 V CA -0.105 61.864 62.300 -0.552 0.000 0.932 191 V CB 2.104 33.194 31.823 -1.222 0.000 1.024 191 V HN 1.150 nan 8.190 nan 0.000 0.426 192 T N 6.089 120.471 114.554 -0.287 0.000 2.792 192 T HA 0.730 5.082 4.350 0.004 0.000 0.280 192 T C -0.450 174.145 174.700 -0.175 0.000 0.990 192 T CA -0.201 61.782 62.100 -0.195 0.000 0.960 192 T CB 1.326 70.131 68.868 -0.105 0.000 0.939 192 T HN 1.298 nan 8.240 nan 0.000 0.439 193 V N 0.338 120.165 119.914 -0.145 0.000 3.141 193 V HA 0.877 4.999 4.120 0.004 0.000 0.312 193 V C 0.248 176.325 176.094 -0.027 0.000 1.157 193 V CA -1.303 60.946 62.300 -0.085 0.000 1.041 193 V CB 1.431 33.209 31.823 -0.075 0.000 1.071 193 V HN 0.900 nan 8.190 nan 0.000 0.441 194 T N -0.116 114.437 114.554 -0.002 0.000 2.888 194 T HA 0.195 4.547 4.350 0.004 0.000 0.301 194 T C 1.369 176.102 174.700 0.055 0.000 1.001 194 T CA 0.373 62.484 62.100 0.019 0.000 1.147 194 T CB 0.703 69.581 68.868 0.016 0.000 0.931 194 T HN 1.617 nan 8.240 nan 0.000 0.541 195 S N 2.729 118.465 115.700 0.061 0.000 2.400 195 S HA -0.109 4.363 4.470 0.004 0.000 0.232 195 S C 1.382 176.040 174.600 0.097 0.000 1.025 195 S CA 0.563 58.824 58.200 0.101 0.000 0.993 195 S CB -0.997 62.252 63.200 0.081 0.000 0.808 195 S HN 1.087 nan 8.310 nan 0.000 0.478 199 W N 4.726 126.017 121.300 -0.015 0.000 2.785 199 W HA 0.661 5.323 4.660 0.003 0.000 0.333 199 W C -2.803 173.714 176.519 -0.004 0.000 1.062 199 W CA -1.935 55.403 57.345 -0.010 0.000 1.233 199 W CB 1.472 30.919 29.460 -0.022 0.000 1.413 199 W HN -0.139 nan 8.180 nan 0.000 0.489 203 Q N 2.970 122.759 119.800 -0.019 0.000 2.322 203 Q HA 0.692 5.035 4.340 0.004 0.000 0.265 203 Q C -0.640 175.434 176.000 0.124 0.000 0.985 203 Q CA -0.384 55.447 55.803 0.048 0.000 0.849 203 Q CB 1.967 30.744 28.738 0.067 0.000 1.274 203 Q HN 0.572 nan 8.270 nan 0.000 0.449 204 S N 2.380 118.154 115.700 0.122 0.000 2.579 204 S HA 0.440 4.912 4.470 0.004 0.000 0.275 204 S C 0.010 174.768 174.600 0.263 0.000 1.345 204 S CA -0.333 57.990 58.200 0.205 0.000 1.031 204 S CB 0.515 63.800 63.200 0.142 0.000 0.892 204 S HN 0.547 nan 8.310 nan 0.000 0.529 205 I N 1.690 122.466 120.570 0.343 0.000 2.499 205 I HA 0.386 4.558 4.170 0.004 0.000 0.288 205 I C -0.184 176.135 176.117 0.336 0.000 1.048 205 I CA -0.234 61.234 61.300 0.280 0.000 1.062 205 I CB 2.393 40.459 38.000 0.110 0.000 1.238 205 I HN 0.731 nan 8.210 nan 0.000 0.426 209 N N 3.624 122.121 118.700 -0.339 0.000 2.417 209 N HA 0.682 5.425 4.740 0.004 0.000 0.274 209 N C -1.058 174.318 175.510 -0.224 0.000 0.987 209 N CA -0.585 52.345 53.050 -0.200 0.000 0.912 209 N CB 1.969 40.383 38.487 -0.122 0.000 1.177 209 N HN 0.457 nan 8.380 nan 0.000 0.490 210 V N 1.005 120.808 119.914 -0.186 0.000 2.444 210 V HA 0.817 4.940 4.120 0.004 0.000 0.294 210 V C -0.348 175.665 176.094 -0.135 0.000 1.022 210 V CA -0.846 61.343 62.300 -0.184 0.000 0.850 210 V CB 1.284 32.982 31.823 -0.207 0.000 0.992 210 V HN 0.795 nan 8.190 nan 0.000 0.426 211 A N 3.105 125.853 122.820 -0.120 0.000 2.342 211 A HA 0.717 5.040 4.320 0.004 0.000 0.323 211 A C -0.681 176.869 177.584 -0.058 0.000 1.125 211 A CA -0.508 51.482 52.037 -0.079 0.000 0.785 211 A CB 0.862 19.821 19.000 -0.068 0.000 1.221 211 A HN 0.993 nan 8.150 nan 0.000 0.463 212 H N 4.498 123.469 119.070 -0.163 0.000 2.866 212 H HA 0.279 4.837 4.556 0.004 0.000 0.287 212 H C -2.254 173.012 175.328 -0.103 0.000 1.106 212 H CA -1.979 53.959 56.048 -0.182 0.000 1.396 212 H CB 1.653 31.285 29.762 -0.216 0.000 1.469 212 H HN 0.388 nan 8.280 nan 0.000 0.500 213 P HA -0.232 nan 4.420 nan 0.000 0.217 213 P C 1.443 178.565 177.300 -0.295 0.000 1.162 213 P CA 2.278 65.246 63.100 -0.221 0.000 0.901 213 P CB 0.128 31.729 31.700 -0.165 0.000 0.793 214 A N -0.337 122.188 122.820 -0.492 0.000 1.986 214 A HA -0.201 4.122 4.320 0.004 0.000 0.220 214 A C 2.081 179.521 177.584 -0.239 0.000 1.171 214 A CA 2.440 54.258 52.037 -0.366 0.000 0.640 214 A CB -1.430 17.343 19.000 -0.378 0.000 0.811 214 A HN 0.401 nan 8.150 nan 0.000 0.451 215 S N -2.534 113.001 115.700 -0.275 0.000 2.554 215 S HA 0.313 4.786 4.470 0.004 0.000 0.226 215 S C 0.572 175.162 174.600 -0.016 0.000 0.980 215 S CA 0.671 58.860 58.200 -0.019 0.000 0.939 215 S CB -0.142 63.172 63.200 0.191 0.000 0.832 215 S HN 0.703 nan 8.310 nan 0.000 0.486 216 S N 1.669 117.329 115.700 -0.066 0.000 3.533 216 S HA -0.149 4.324 4.470 0.004 0.000 0.347 216 S C 0.434 175.025 174.600 -0.015 0.000 1.101 216 S CA 1.100 59.276 58.200 -0.039 0.000 1.009 216 S CB -2.476 60.710 63.200 -0.023 0.000 0.916 216 S HN 1.097 nan 8.310 nan 0.000 0.496 217 T N -1.080 113.473 114.554 -0.001 0.000 2.895 217 T HA 0.733 5.085 4.350 0.004 0.000 0.283 217 T C -0.705 173.988 174.700 -0.011 0.000 1.014 217 T CA -0.857 61.248 62.100 0.008 0.000 1.037 217 T CB 2.030 70.919 68.868 0.036 0.000 1.006 217 T HN 0.227 nan 8.240 nan 0.000 0.468 218 K N 1.591 121.977 120.400 -0.023 0.000 2.652 218 K HA 0.575 4.897 4.320 0.004 0.000 0.249 218 K C -1.506 175.069 176.600 -0.043 0.000 0.986 218 K CA -0.783 55.480 56.287 -0.040 0.000 0.867 218 K CB 2.470 34.949 32.500 -0.036 0.000 1.201 218 K HN 0.556 nan 8.250 nan 0.000 0.450 219 V N 1.729 121.606 119.914 -0.062 0.000 2.815 219 V HA 0.558 4.681 4.120 0.004 0.000 0.314 219 V C -1.491 174.560 176.094 -0.072 0.000 1.064 219 V CA -0.412 61.852 62.300 -0.060 0.000 0.952 219 V CB 1.981 33.763 31.823 -0.068 0.000 1.020 219 V HN 0.671 nan 8.190 nan 0.000 0.439 220 D N 4.353 124.723 120.400 -0.049 0.000 2.629 220 D HA 0.481 5.124 4.640 0.004 0.000 0.250 220 D C -1.101 175.185 176.300 -0.023 0.000 1.126 220 D CA -0.488 53.485 54.000 -0.044 0.000 0.852 220 D CB 1.950 42.739 40.800 -0.018 0.000 1.335 220 D HN 0.417 nan 8.370 nan 0.000 0.518 221 K N 1.778 122.162 120.400 -0.027 0.000 2.450 221 K HA 0.254 4.576 4.320 0.004 0.000 0.257 221 K C -0.142 176.500 176.600 0.070 0.000 0.953 221 K CA -0.680 55.618 56.287 0.019 0.000 0.844 221 K CB 2.716 35.221 32.500 0.008 0.000 1.103 221 K HN 0.294 nan 8.250 nan 0.000 0.429 222 K N 4.348 124.809 120.400 0.102 0.000 2.322 222 K HA 0.194 4.516 4.320 0.004 0.000 0.283 222 K C 0.290 177.011 176.600 0.203 0.000 1.042 222 K CA -0.484 55.898 56.287 0.158 0.000 0.958 222 K CB 0.530 33.112 32.500 0.138 0.000 0.984 222 K HN 0.323 nan 8.250 nan 0.000 0.473 227 P HA 0.184 nan 4.420 nan 0.000 0.269 227 P C -0.011 177.377 177.300 0.147 0.000 1.209 227 P CA -0.015 63.216 63.100 0.218 0.000 0.776 227 P CB 0.689 32.369 31.700 -0.033 0.000 0.876 228 R N 0.000 120.589 120.500 0.148 0.000 2.786 228 R HA 0.000 4.342 4.340 0.004 0.000 0.208 228 R CA 0.000 56.157 56.100 0.094 0.000 0.921 228 R CB 0.000 30.351 30.300 0.086 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535