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 1xf4_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.938 176.000 -0.103 0.000 1.003 1 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 1 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 2 V N 3.325 123.105 119.914 -0.224 0.000 2.585 2 V HA 0.460 4.580 4.120 0.000 0.000 0.296 2 V C 0.158 176.116 176.094 -0.227 0.000 1.035 2 V CA 0.468 62.592 62.300 -0.294 0.000 1.084 2 V CB 0.914 32.243 31.823 -0.823 0.000 0.953 2 V HN 0.805 nan 8.190 nan 0.000 0.483 3 K N 5.488 125.843 120.400 -0.075 0.000 2.535 3 K HA 0.610 4.930 4.320 0.000 0.000 0.251 3 K C -1.647 174.966 176.600 0.022 0.000 0.942 3 K CA -0.718 55.554 56.287 -0.024 0.000 0.798 3 K CB 2.365 34.854 32.500 -0.018 0.000 1.267 3 K HN 0.437 nan 8.250 nan 0.000 0.434 4 L N 3.562 124.810 121.223 0.041 0.000 2.333 4 L HA 0.528 4.868 4.340 0.000 0.000 0.280 4 L C -1.156 175.742 176.870 0.046 0.000 1.004 4 L CA -1.120 53.748 54.840 0.047 0.000 0.820 4 L CB 1.235 43.325 42.059 0.052 0.000 1.247 4 L HN 0.290 nan 8.230 nan 0.000 0.416 5 L N 3.544 124.783 121.223 0.028 0.000 2.372 5 L HA 0.445 4.785 4.340 0.000 0.000 0.274 5 L C -0.231 176.664 176.870 0.042 0.000 0.988 5 L CA -0.031 54.828 54.840 0.031 0.000 0.833 5 L CB 1.782 43.845 42.059 0.006 0.000 1.236 5 L HN 0.544 nan 8.230 nan 0.000 0.410 6 E N 0.778 121.020 120.200 0.071 0.000 2.232 6 E HA 0.588 4.938 4.350 0.000 0.000 0.265 6 E C -0.429 176.222 176.600 0.085 0.000 1.001 6 E CA -0.823 55.637 56.400 0.100 0.000 0.870 6 E CB 1.335 31.120 29.700 0.143 0.000 1.175 6 E HN 0.576 nan 8.360 nan 0.000 0.407 7 S N 0.069 115.830 115.700 0.101 0.000 2.585 7 S HA 0.341 4.811 4.470 0.000 0.000 0.273 7 S C 0.626 175.266 174.600 0.068 0.000 1.339 7 S CA -0.755 57.493 58.200 0.080 0.000 1.028 7 S CB 1.003 64.257 63.200 0.090 0.000 0.906 7 S HN 0.636 nan 8.310 nan 0.000 0.528 8 G N 1.539 110.368 108.800 0.048 0.000 2.716 8 G HA2 0.402 4.362 3.960 0.000 0.000 0.251 8 G HA3 0.402 4.362 3.960 0.000 0.000 0.251 8 G C -2.327 172.594 174.900 0.035 0.000 1.224 8 G CA -1.261 43.860 45.100 0.035 0.000 0.891 8 G HN 0.633 nan 8.290 nan 0.000 0.561 9 P HA 0.127 nan 4.420 nan 0.000 0.268 9 P C -0.684 176.631 177.300 0.024 0.000 1.208 9 P CA 0.286 63.399 63.100 0.022 0.000 0.777 9 P CB 0.893 32.591 31.700 -0.002 0.000 0.875 10 E N 1.441 121.662 120.200 0.036 0.000 2.222 10 E HA 0.414 4.764 4.350 0.000 0.000 0.267 10 E C -0.779 175.849 176.600 0.047 0.000 0.884 10 E CA -0.869 55.553 56.400 0.037 0.000 0.764 10 E CB 2.285 32.007 29.700 0.037 0.000 1.169 10 E HN 0.408 nan 8.360 nan 0.000 0.413 11 L N 3.402 124.657 121.223 0.053 0.000 2.318 11 L HA 0.380 4.720 4.340 0.000 0.000 0.277 11 L C -1.015 175.908 176.870 0.087 0.000 1.008 11 L CA -0.731 54.160 54.840 0.086 0.000 0.846 11 L CB 0.978 43.099 42.059 0.102 0.000 1.220 11 L HN 0.282 nan 8.230 nan 0.000 0.423 12 V N 1.473 121.441 119.914 0.090 0.000 2.815 12 V HA 0.513 4.633 4.120 0.000 0.000 0.314 12 V C 0.287 176.429 176.094 0.079 0.000 1.064 12 V CA -1.057 61.285 62.300 0.069 0.000 0.952 12 V CB 1.573 33.425 31.823 0.047 0.000 1.020 12 V HN 0.506 nan 8.190 nan 0.000 0.439 13 K N 1.896 122.330 120.400 0.056 0.000 2.202 13 K HA 0.426 4.746 4.320 0.000 0.000 0.264 13 K C -2.507 174.116 176.600 0.039 0.000 1.010 13 K CA -1.258 55.056 56.287 0.046 0.000 0.940 13 K CB 0.746 33.263 32.500 0.029 0.000 0.983 13 K HN 0.778 nan 8.250 nan 0.000 0.475 14 P HA 0.064 nan 4.420 nan 0.000 0.269 14 P C 0.942 178.252 177.300 0.016 0.000 1.217 14 P CA 0.914 64.031 63.100 0.028 0.000 0.783 14 P CB 0.227 31.940 31.700 0.022 0.000 0.898 15 G N -0.412 108.396 108.800 0.012 0.000 2.212 15 G HA2 -0.220 3.740 3.960 0.000 0.000 0.266 15 G HA3 -0.220 3.740 3.960 0.000 0.000 0.266 15 G C 0.535 175.435 174.900 0.000 0.000 0.978 15 G CA 0.449 45.551 45.100 0.004 0.000 0.632 15 G HN 0.883 nan 8.290 nan 0.000 0.537 16 A N -0.432 122.390 122.820 0.004 0.000 2.450 16 A HA 0.949 5.269 4.320 0.000 0.000 0.281 16 A C 0.754 178.333 177.584 -0.009 0.000 1.372 16 A CA 0.906 52.942 52.037 -0.002 0.000 0.886 16 A CB 0.775 19.777 19.000 0.004 0.000 1.462 16 A HN 1.974 nan 8.150 nan 0.000 0.514 17 S N -2.326 113.363 115.700 -0.018 0.000 2.595 17 S HA 0.708 5.178 4.470 0.000 0.000 0.281 17 S C -1.026 173.551 174.600 -0.040 0.000 1.117 17 S CA -0.485 57.695 58.200 -0.033 0.000 0.873 17 S CB 1.204 64.378 63.200 -0.043 0.000 1.108 17 S HN 1.698 nan 8.310 nan 0.000 0.477 18 V N 0.462 120.338 119.914 -0.064 0.000 2.962 18 V HA 0.849 4.969 4.120 0.000 0.000 0.313 18 V C -1.561 174.471 176.094 -0.104 0.000 1.099 18 V CA -0.802 61.456 62.300 -0.071 0.000 0.971 18 V CB 2.248 34.032 31.823 -0.065 0.000 1.028 18 V HN 1.142 nan 8.190 nan 0.000 0.430 19 K N 6.006 126.356 120.400 -0.083 0.000 2.507 19 K HA 0.702 5.022 4.320 0.000 0.000 0.252 19 K C -0.678 175.904 176.600 -0.030 0.000 0.943 19 K CA -0.633 55.604 56.287 -0.084 0.000 0.808 19 K CB 1.569 34.022 32.500 -0.078 0.000 1.142 19 K HN 0.837 nan 8.250 nan 0.000 0.426 20 M N 0.981 120.550 119.600 -0.052 0.000 2.762 20 M HA 0.617 5.097 4.480 0.000 0.000 0.306 20 M C -0.627 175.767 176.300 0.157 0.000 1.223 20 M CA -0.698 54.624 55.300 0.038 0.000 0.896 20 M CB 1.855 34.462 32.600 0.011 0.000 1.684 20 M HN 0.558 nan 8.290 nan 0.000 0.491 21 S N 0.198 116.005 115.700 0.178 0.000 2.599 21 S HA 0.757 5.227 4.470 0.000 0.000 0.287 21 S C -1.276 173.396 174.600 0.121 0.000 1.105 21 S CA -0.716 57.517 58.200 0.054 0.000 0.899 21 S CB 1.961 65.186 63.200 0.042 0.000 1.100 21 S HN 1.056 nan 8.310 nan 0.000 0.482 22 c N 2.601 121.202 118.600 0.001 0.000 2.781 22 c HA 0.683 5.253 4.570 0.000 0.000 0.348 22 c C -0.816 173.231 174.090 -0.071 0.000 1.051 22 c CA -0.491 55.860 56.329 0.036 0.000 1.347 22 c CB -0.146 42.418 42.510 0.090 0.000 1.846 22 c HN 1.094 nan 8.230 nan 0.000 0.473 23 K N 4.095 124.448 120.400 -0.079 0.000 2.258 23 K HA 0.736 5.056 4.320 0.000 0.000 0.284 23 K C -0.132 176.413 176.600 -0.091 0.000 1.051 23 K CA 0.167 56.375 56.287 -0.132 0.000 0.923 23 K CB 1.067 33.498 32.500 -0.115 0.000 1.046 23 K HN 0.839 nan 8.250 nan 0.000 0.474 24 A N 3.311 126.043 122.820 -0.147 0.000 2.318 24 A HA 0.657 4.977 4.320 0.000 0.000 0.324 24 A C -0.874 176.606 177.584 -0.174 0.000 1.170 24 A CA -0.438 51.572 52.037 -0.044 0.000 0.810 24 A CB 0.820 19.929 19.000 0.182 0.000 1.198 24 A HN 0.854 nan 8.150 nan 0.000 0.484 25 S N 0.607 116.243 115.700 -0.107 0.000 2.607 25 S HA 0.755 5.225 4.470 0.000 0.000 0.273 25 S C 0.396 174.951 174.600 -0.075 0.000 1.148 25 S CA 0.174 58.282 58.200 -0.153 0.000 0.833 25 S CB 1.199 64.334 63.200 -0.107 0.000 1.130 25 S HN 2.608 nan 8.310 nan 0.000 0.470 26 G N 0.079 108.828 108.800 -0.085 0.000 2.141 26 G HA2 -0.054 3.906 3.960 0.000 0.000 0.242 26 G HA3 -0.054 3.906 3.960 0.000 0.000 0.242 26 G C -0.313 174.635 174.900 0.080 0.000 0.982 26 G CA 0.872 45.963 45.100 -0.014 0.000 0.662 26 G HN 2.201 nan 8.290 nan 0.000 0.527 27 Y N -3.072 117.182 120.300 -0.077 0.000 2.702 27 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 27 Y C 0.005 175.938 175.900 0.055 0.000 1.203 27 Y CA -0.895 57.179 58.100 -0.043 0.000 1.072 27 Y CB 0.184 38.537 38.460 -0.179 0.000 1.327 27 Y HN 0.204 nan 8.280 nan 0.000 0.456 28 T N 4.018 118.665 114.554 0.155 0.000 2.891 28 T HA 0.003 4.353 4.350 0.000 0.000 0.258 28 T C 0.752 175.543 174.700 0.151 0.000 0.942 28 T CA 0.277 62.454 62.100 0.127 0.000 1.200 28 T CB -0.682 68.312 68.868 0.210 0.000 0.922 28 T HN 0.620 nan 8.240 nan 0.000 0.585 29 F N 3.912 123.669 119.950 -0.322 0.000 2.111 29 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 29 F C 2.424 178.308 175.800 0.140 0.000 1.088 29 F CA 2.261 60.135 58.000 -0.211 0.000 1.243 29 F CB -0.729 38.147 39.000 -0.207 0.000 0.996 29 F HN 0.577 nan 8.300 nan 0.000 0.483 30 T N -3.549 111.074 114.554 0.115 0.000 3.113 30 T HA -0.026 4.324 4.350 0.000 0.000 0.263 30 T C 1.948 176.704 174.700 0.095 0.000 1.143 30 T CA 0.998 63.139 62.100 0.069 0.000 1.090 30 T CB -0.318 68.676 68.868 0.210 0.000 0.922 30 T HN 0.221 nan 8.240 nan 0.000 0.521 31 S N 0.030 115.829 115.700 0.166 0.000 2.503 31 S HA 0.288 4.758 4.470 0.000 0.000 0.217 31 S C -0.437 174.068 174.600 -0.157 0.000 0.999 31 S CA -0.266 57.943 58.200 0.016 0.000 0.914 31 S CB -0.068 63.165 63.200 0.056 0.000 0.782 31 S HN 0.661 nan 8.310 nan 0.000 0.520 32 Y N 0.408 120.715 120.300 0.013 0.000 2.477 32 Y HA 0.495 5.045 4.550 -0.000 0.000 0.347 32 Y C 0.087 175.924 175.900 -0.104 0.000 0.981 32 Y CA -1.515 56.559 58.100 -0.043 0.000 1.033 32 Y CB 1.115 39.529 38.460 -0.076 0.000 1.245 32 Y HN -0.115 nan 8.280 nan 0.000 0.455 33 V N 0.706 120.623 119.914 0.006 0.000 3.185 33 V HA 0.442 4.562 4.120 0.000 0.000 0.305 33 V C -0.297 175.706 176.094 -0.152 0.000 1.090 33 V CA -0.622 61.608 62.300 -0.116 0.000 1.107 33 V CB 1.278 32.984 31.823 -0.194 0.000 1.061 33 V HN 0.804 nan 8.190 nan 0.000 0.480 34 M N 3.181 122.653 119.600 -0.212 0.000 2.093 34 M HA 0.515 4.995 4.480 0.000 0.000 0.297 34 M C -0.681 175.455 176.300 -0.274 0.000 0.938 34 M CA -0.196 54.980 55.300 -0.206 0.000 0.920 34 M CB 0.721 33.268 32.600 -0.088 0.000 1.517 34 M HN 0.888 nan 8.290 nan 0.000 0.427 35 H N 2.394 121.338 119.070 -0.209 0.000 2.482 35 H HA 0.367 4.923 4.556 -0.000 0.000 0.344 35 H C -1.319 173.729 175.328 -0.466 0.000 1.151 35 H CA 0.271 56.234 56.048 -0.141 0.000 1.300 35 H CB 0.879 30.624 29.762 -0.029 0.000 1.494 35 H HN 0.694 nan 8.280 nan 0.000 0.542 36 W N 0.883 122.159 121.300 -0.039 0.000 2.656 36 W HA 0.457 5.117 4.660 0.000 0.000 0.327 36 W C -0.927 175.528 176.519 -0.107 0.000 1.041 36 W CA -0.488 56.813 57.345 -0.073 0.000 1.229 36 W CB 1.479 30.872 29.460 -0.111 0.000 1.397 36 W HN 0.138 nan 8.180 nan 0.000 0.479 37 V N 3.062 123.116 119.914 0.234 0.000 2.656 37 V HA 0.435 4.555 4.120 0.000 0.000 0.307 37 V C -0.405 175.847 176.094 0.262 0.000 1.051 37 V CA -1.587 60.852 62.300 0.232 0.000 0.893 37 V CB 1.718 33.739 31.823 0.330 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.619 124.081 120.400 0.104 0.000 2.159 38 K HA 0.631 4.951 4.320 0.000 0.000 0.266 38 K C -0.818 175.780 176.600 -0.004 0.000 0.975 38 K CA -0.526 55.698 56.287 -0.105 0.000 0.865 38 K CB 1.551 33.995 32.500 -0.092 0.000 1.087 38 K HN 0.810 nan 8.250 nan 0.000 0.446 39 Q N 4.267 123.997 119.800 -0.116 0.000 2.294 39 Q HA 0.232 4.572 4.340 0.000 0.000 0.264 39 Q C -1.459 174.501 176.000 -0.067 0.000 0.992 39 Q CA -0.740 55.065 55.803 0.002 0.000 0.747 39 Q CB 1.365 30.189 28.738 0.143 0.000 1.262 39 Q HN 0.502 nan 8.270 nan 0.000 0.452 40 K N 3.928 124.316 120.400 -0.019 0.000 2.237 40 K HA 0.337 4.657 4.320 0.000 0.000 0.270 40 K C -2.280 174.328 176.600 0.012 0.000 1.015 40 K CA -1.664 54.618 56.287 -0.008 0.000 0.949 40 K CB 0.433 32.950 32.500 0.027 0.000 0.976 40 K HN 0.462 nan 8.250 nan 0.000 0.472 41 P HA -0.153 nan 4.420 nan 0.000 0.261 41 P C 0.593 177.912 177.300 0.031 0.000 1.165 41 P CA 0.970 64.083 63.100 0.022 0.000 0.759 41 P CB 0.234 31.951 31.700 0.029 0.000 0.772 42 G N 1.839 110.657 108.800 0.029 0.000 2.186 42 G HA2 -0.288 3.672 3.960 0.000 0.000 0.266 42 G HA3 -0.288 3.672 3.960 0.000 0.000 0.266 42 G C 0.173 175.093 174.900 0.032 0.000 0.982 42 G CA 0.423 45.541 45.100 0.030 0.000 0.670 42 G HN 0.632 nan 8.290 nan 0.000 0.533 43 Q N -0.946 118.876 119.800 0.037 0.000 2.712 43 Q HA 0.613 4.953 4.340 0.000 0.000 0.267 43 Q C 1.050 177.080 176.000 0.050 0.000 1.062 43 Q CA -0.638 55.191 55.803 0.043 0.000 0.888 43 Q CB 1.144 29.911 28.738 0.049 0.000 1.374 43 Q HN 0.345 nan 8.270 nan 0.000 0.498 44 G N -0.027 108.809 108.800 0.060 0.000 2.631 44 G HA2 0.345 4.305 3.960 0.000 0.000 0.271 44 G HA3 0.345 4.305 3.960 0.000 0.000 0.271 44 G C -0.582 174.378 174.900 0.100 0.000 1.302 44 G CA -0.511 44.631 45.100 0.070 0.000 1.002 44 G HN 0.345 nan 8.290 nan 0.000 0.519 45 L N -0.359 120.934 121.223 0.117 0.000 2.334 45 L HA 0.490 4.830 4.340 0.000 0.000 0.277 45 L C 0.241 177.233 176.870 0.203 0.000 1.075 45 L CA -0.306 54.643 54.840 0.181 0.000 0.804 45 L CB 1.557 43.734 42.059 0.197 0.000 1.174 45 L HN 0.579 nan 8.230 nan 0.000 0.438 46 E N 1.892 122.233 120.200 0.234 0.000 2.260 46 E HA 0.156 4.506 4.350 0.000 0.000 0.266 46 E C -1.681 175.074 176.600 0.258 0.000 0.887 46 E CA -0.768 55.787 56.400 0.259 0.000 0.777 46 E CB 1.436 31.302 29.700 0.278 0.000 1.205 46 E HN 0.468 nan 8.360 nan 0.000 0.414 47 W N 6.465 127.828 121.300 0.104 0.000 2.238 47 W HA 0.254 4.914 4.660 -0.000 0.000 0.321 47 W C -0.089 176.419 176.519 -0.018 0.000 1.293 47 W CA -0.038 57.339 57.345 0.052 0.000 1.204 47 W CB 0.557 30.050 29.460 0.054 0.000 1.167 47 W HN 0.654 nan 8.180 nan 0.000 0.553 48 I N 4.003 124.049 120.570 -0.873 0.000 2.899 48 I HA 0.423 4.593 4.170 0.000 0.000 0.257 48 I C 1.326 176.733 176.117 -1.184 0.000 1.115 48 I CA 0.674 61.380 61.300 -0.991 0.000 1.451 48 I CB -0.303 37.252 38.000 -0.741 0.000 1.251 48 I HN 0.586 nan 8.210 nan 0.000 0.456 49 G N -0.144 107.740 108.800 -1.526 0.000 2.327 49 G HA2 0.321 4.281 3.960 0.000 0.000 0.291 49 G HA3 0.321 4.281 3.960 0.000 0.000 0.291 49 G C -1.586 173.078 174.900 -0.393 0.000 1.290 49 G CA -0.142 44.267 45.100 -1.153 0.000 0.857 49 G HN 0.048 nan 8.290 nan 0.000 0.520 50 Y N -3.848 116.325 120.300 -0.212 0.000 2.609 50 Y HA 0.920 5.470 4.550 0.000 0.000 0.336 50 Y C 0.595 176.398 175.900 -0.162 0.000 1.129 50 Y CA -0.927 57.098 58.100 -0.126 0.000 1.040 50 Y CB 0.358 38.612 38.460 -0.344 0.000 1.310 50 Y HN 2.149 nan 8.280 nan 0.000 0.460 51 I N -0.701 119.826 120.570 -0.073 0.000 4.412 51 I HA 0.991 5.161 4.170 0.000 0.000 0.217 51 I C -2.673 173.403 176.117 -0.069 0.000 1.248 51 I CA -2.083 59.192 61.300 -0.043 0.000 1.427 51 I CB 0.739 38.775 38.000 0.060 0.000 1.430 51 I HN 0.571 nan 8.210 nan 0.000 0.486 52 P HA 0.148 nan 4.420 nan 0.000 0.474 52 P C 0.910 178.205 177.300 -0.008 0.000 1.161 52 P CA 0.305 63.329 63.100 -0.126 0.000 1.921 52 P CB 0.753 32.109 31.700 -0.573 0.000 1.367 53 Y N 2.794 123.047 120.300 -0.078 0.000 2.184 53 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 53 Y C 1.318 177.214 175.900 -0.007 0.000 1.129 53 Y CA 2.196 60.278 58.100 -0.031 0.000 1.144 53 Y CB -0.218 38.220 38.460 -0.037 0.000 0.995 53 Y HN -0.105 nan 8.280 nan 0.000 0.513 54 N N -2.112 116.615 118.700 0.045 0.000 2.184 54 N HA 0.052 4.792 4.740 0.000 0.000 0.206 54 N C -0.249 175.260 175.510 -0.002 0.000 1.151 54 N CA 0.793 53.828 53.050 -0.025 0.000 0.878 54 N CB 0.058 38.612 38.487 0.112 0.000 1.014 54 N HN 0.266 nan 8.380 nan 0.000 0.512 55 D N -1.239 119.169 120.400 0.013 0.000 3.079 55 D HA -0.113 4.527 4.640 0.000 0.000 0.214 55 D C 0.268 176.590 176.300 0.037 0.000 1.145 55 D CA 1.351 55.368 54.000 0.027 0.000 0.958 55 D CB -1.397 39.418 40.800 0.024 0.000 1.117 55 D HN 0.553 nan 8.370 nan 0.000 0.416 56 G N 0.011 108.834 108.800 0.037 0.000 2.491 56 G HA2 0.442 4.402 3.960 0.000 0.000 0.242 56 G HA3 0.442 4.402 3.960 0.000 0.000 0.242 56 G C 0.279 175.188 174.900 0.016 0.000 1.266 56 G CA 0.618 45.741 45.100 0.039 0.000 0.844 56 G HN 0.133 nan 8.290 nan 0.000 0.571 57 T N -0.246 114.322 114.554 0.023 0.000 2.906 57 T HA 0.671 5.021 4.350 0.000 0.000 0.295 57 T C -0.670 174.003 174.700 -0.045 0.000 1.061 57 T CA -0.932 61.130 62.100 -0.065 0.000 1.000 57 T CB 2.544 71.385 68.868 -0.045 0.000 1.103 57 T HN 0.456 nan 8.240 nan 0.000 0.486 58 K N 0.952 121.246 120.400 -0.177 0.000 2.507 58 K HA 0.592 4.912 4.320 0.000 0.000 0.251 58 K C -1.937 174.580 176.600 -0.138 0.000 0.943 58 K CA -0.575 55.718 56.287 0.010 0.000 0.794 58 K CB 1.557 34.152 32.500 0.159 0.000 1.188 58 K HN 0.623 nan 8.250 nan 0.000 0.428 59 Y N 0.998 121.364 120.300 0.110 0.000 2.468 59 Y HA 0.333 4.883 4.550 0.000 0.000 0.342 59 Y C 0.327 176.269 175.900 0.071 0.000 1.021 59 Y CA -1.009 57.080 58.100 -0.019 0.000 1.079 59 Y CB 1.487 39.954 38.460 0.012 0.000 1.226 59 Y HN 0.509 nan 8.280 nan 0.000 0.460 60 N N 1.984 120.727 118.700 0.073 0.000 2.452 60 N HA 0.025 4.765 4.740 0.000 0.000 0.266 60 N C 1.074 176.784 175.510 0.332 0.000 1.209 60 N CA 0.953 54.200 53.050 0.328 0.000 0.929 60 N CB 1.083 39.786 38.487 0.360 0.000 1.063 60 N HN 0.958 nan 8.380 nan 0.000 0.472 61 E N 4.214 124.579 120.200 0.276 0.000 2.197 61 E HA -0.299 4.051 4.350 0.000 0.000 0.205 61 E C 1.381 178.048 176.600 0.111 0.000 1.029 61 E CA 2.143 58.647 56.400 0.173 0.000 0.828 61 E CB -0.667 29.117 29.700 0.139 0.000 0.737 61 E HN 0.841 nan 8.360 nan 0.000 0.464 62 K N -1.785 118.683 120.400 0.113 0.000 2.167 62 K HA 0.127 4.447 4.320 0.000 0.000 0.203 62 K C 1.552 178.019 176.600 -0.223 0.000 1.052 62 K CA 1.088 57.327 56.287 -0.080 0.000 0.956 62 K CB 0.120 32.525 32.500 -0.157 0.000 0.735 62 K HN 0.472 nan 8.250 nan 0.000 0.451 63 F N 1.578 121.556 119.950 0.047 0.000 2.732 63 F HA 0.147 4.674 4.527 0.000 0.000 0.303 63 F C 0.482 176.251 175.800 -0.051 0.000 1.110 63 F CA -0.191 57.822 58.000 0.023 0.000 1.355 63 F CB 0.171 39.203 39.000 0.053 0.000 1.081 63 F HN -0.285 nan 8.300 nan 0.000 0.565 64 K N 0.701 121.129 120.400 0.047 0.000 2.378 64 K HA 0.317 4.637 4.320 0.000 0.000 0.288 64 K C 1.033 177.558 176.600 -0.127 0.000 1.057 64 K CA 0.673 56.889 56.287 -0.118 0.000 0.971 64 K CB 0.025 32.489 32.500 -0.060 0.000 0.975 64 K HN 0.383 nan 8.250 nan 0.000 0.475 65 G N 3.216 111.900 108.800 -0.193 0.000 2.137 65 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 65 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 65 G C 0.567 175.420 174.900 -0.079 0.000 1.002 65 G CA 0.661 45.683 45.100 -0.130 0.000 0.702 65 G HN 0.619 nan 8.290 nan 0.000 0.515 66 K N -0.246 120.125 120.400 -0.049 0.000 2.424 66 K HA 0.698 5.018 4.320 0.000 0.000 0.200 66 K C 1.074 177.681 176.600 0.011 0.000 1.279 66 K CA 1.488 57.778 56.287 0.005 0.000 0.918 66 K CB 0.307 32.843 32.500 0.060 0.000 1.287 66 K HN 1.089 nan 8.250 nan 0.000 0.502 67 A N 0.573 123.409 122.820 0.026 0.000 2.331 67 A HA 0.675 4.995 4.320 0.000 0.000 0.320 67 A C -1.027 176.539 177.584 -0.029 0.000 1.138 67 A CA -0.514 51.523 52.037 -0.001 0.000 0.790 67 A CB 1.268 20.303 19.000 0.059 0.000 1.206 67 A HN 0.156 nan 8.150 nan 0.000 0.470 68 T N 3.086 117.615 114.554 -0.042 0.000 2.807 68 T HA 0.582 4.932 4.350 0.000 0.000 0.279 68 T C -0.426 174.282 174.700 0.014 0.000 0.993 68 T CA -0.167 61.944 62.100 0.019 0.000 0.970 68 T CB 0.640 69.485 68.868 -0.038 0.000 0.950 68 T HN 0.473 nan 8.240 nan 0.000 0.441 69 L N 3.480 124.781 121.223 0.130 0.000 2.334 69 L HA 0.807 5.147 4.340 0.000 0.000 0.276 69 L C 0.538 177.451 176.870 0.071 0.000 1.014 69 L CA -0.816 54.024 54.840 -0.001 0.000 0.815 69 L CB 1.894 43.918 42.059 -0.058 0.000 1.268 69 L HN 0.789 nan 8.230 nan 0.000 0.428 70 T N -1.321 113.297 114.554 0.106 0.000 2.787 70 T HA 0.731 5.081 4.350 0.000 0.000 0.297 70 T C -0.665 174.198 174.700 0.273 0.000 1.221 70 T CA -0.754 61.443 62.100 0.162 0.000 1.006 70 T CB 1.988 70.931 68.868 0.124 0.000 1.328 70 T HN 0.668 nan 8.240 nan 0.000 0.509 71 S N -0.026 115.842 115.700 0.281 0.000 2.550 71 S HA 0.626 5.096 4.470 0.000 0.000 0.270 71 S C -2.281 172.518 174.600 0.333 0.000 1.145 71 S CA -0.773 57.645 58.200 0.363 0.000 0.852 71 S CB 2.074 65.473 63.200 0.332 0.000 1.119 71 S HN 1.040 nan 8.310 nan 0.000 0.465 72 D N 1.122 121.730 120.400 0.346 0.000 2.471 72 D HA 0.431 5.071 4.640 0.000 0.000 0.245 72 D C 0.793 177.208 176.300 0.191 0.000 1.116 72 D CA -0.623 53.516 54.000 0.230 0.000 0.853 72 D CB 1.462 42.391 40.800 0.213 0.000 1.123 72 D HN 0.562 nan 8.370 nan 0.000 0.540 73 K N 1.287 121.815 120.400 0.213 0.000 2.032 73 K HA -0.170 4.150 4.320 0.000 0.000 0.209 73 K C 1.911 178.552 176.600 0.069 0.000 1.048 73 K CA 1.752 58.171 56.287 0.220 0.000 0.927 73 K CB -0.109 32.477 32.500 0.144 0.000 0.712 73 K HN 0.563 nan 8.250 nan 0.000 0.441 74 S N 0.783 116.501 115.700 0.031 0.000 2.383 74 S HA -0.133 4.337 4.470 0.000 0.000 0.229 74 S C 1.832 176.392 174.600 -0.065 0.000 1.030 74 S CA 1.622 59.817 58.200 -0.008 0.000 1.002 74 S CB -0.282 62.919 63.200 0.001 0.000 0.829 74 S HN 0.291 nan 8.310 nan 0.000 0.467 75 S N -0.415 115.224 115.700 -0.101 0.000 2.574 75 S HA 0.435 4.905 4.470 0.000 0.000 0.242 75 S C 0.424 174.810 174.600 -0.357 0.000 0.982 75 S CA 0.121 58.226 58.200 -0.158 0.000 0.977 75 S CB -0.339 62.815 63.200 -0.077 0.000 0.814 75 S HN 0.372 nan 8.310 nan 0.000 0.464 76 S N 1.250 116.592 115.700 -0.597 0.000 3.486 76 S HA -0.129 4.341 4.470 0.000 0.000 0.371 76 S C -0.041 173.718 174.600 -1.402 0.000 1.001 76 S CA 1.116 58.492 58.200 -1.374 0.000 1.164 76 S CB -1.765 60.977 63.200 -0.764 0.000 0.911 76 S HN 0.847 nan 8.310 nan 0.000 0.472 77 T N 1.419 115.401 114.554 -0.952 0.000 2.848 77 T HA 0.710 5.060 4.350 0.000 0.000 0.285 77 T C -0.113 174.490 174.700 -0.162 0.000 0.995 77 T CA 0.009 61.825 62.100 -0.473 0.000 0.970 77 T CB 1.911 70.548 68.868 -0.385 0.000 0.976 77 T HN 0.471 nan 8.240 nan 0.000 0.441 78 A N 2.859 125.623 122.820 -0.092 0.000 2.324 78 A HA 0.834 5.154 4.320 0.000 0.000 0.330 78 A C -1.543 176.020 177.584 -0.036 0.000 1.165 78 A CA -0.627 51.513 52.037 0.172 0.000 0.813 78 A CB 0.605 19.852 19.000 0.411 0.000 1.197 78 A HN 0.797 nan 8.150 nan 0.000 0.484 79 Y N 0.425 120.877 120.300 0.253 0.000 2.462 79 Y HA 0.649 5.199 4.550 0.000 0.000 0.346 79 Y C -0.040 175.647 175.900 -0.354 0.000 0.976 79 Y CA -0.614 57.484 58.100 -0.003 0.000 1.044 79 Y CB 2.436 40.887 38.460 -0.015 0.000 1.230 79 Y HN 0.715 nan 8.280 nan 0.000 0.455 80 M N 3.529 122.828 119.600 -0.501 0.000 2.204 80 M HA 0.409 4.889 4.480 0.000 0.000 0.293 80 M C -1.375 174.681 176.300 -0.406 0.000 0.994 80 M CA -0.373 54.495 55.300 -0.720 0.000 0.925 80 M CB 1.707 33.412 32.600 -1.491 0.000 1.577 80 M HN 0.884 nan 8.290 nan 0.000 0.439 81 E N 4.738 124.778 120.200 -0.267 0.000 2.232 81 E HA 0.804 5.154 4.350 0.000 0.000 0.265 81 E C -1.860 174.626 176.600 -0.189 0.000 1.001 81 E CA -0.672 55.612 56.400 -0.193 0.000 0.870 81 E CB 1.703 31.325 29.700 -0.130 0.000 1.175 81 E HN 0.822 nan 8.360 nan 0.000 0.407 82 L N 1.903 123.131 121.223 0.008 0.000 2.751 82 L HA 0.254 4.594 4.340 0.000 0.000 0.261 82 L C -0.743 176.148 176.870 0.036 0.000 0.927 82 L CA -0.547 54.309 54.840 0.027 0.000 0.968 82 L CB 2.184 44.261 42.059 0.030 0.000 1.432 82 L HN 0.646 nan 8.230 nan 0.000 0.439 83 T N -0.977 113.605 114.554 0.047 0.000 2.950 83 T HA 0.329 4.679 4.350 0.000 0.000 0.288 83 T C 1.240 175.981 174.700 0.068 0.000 1.035 83 T CA 0.222 62.350 62.100 0.045 0.000 1.028 83 T CB 1.740 70.626 68.868 0.031 0.000 1.109 83 T HN 0.721 nan 8.240 nan 0.000 0.514 84 S N 1.449 117.187 115.700 0.063 0.000 2.387 84 S HA -0.145 4.325 4.470 0.000 0.000 0.230 84 S C 1.627 176.280 174.600 0.088 0.000 1.035 84 S CA 1.771 60.018 58.200 0.079 0.000 1.014 84 S CB -0.832 62.407 63.200 0.065 0.000 0.836 84 S HN 0.752 nan 8.310 nan 0.000 0.466 85 E N 1.187 121.430 120.200 0.073 0.000 2.510 85 E HA -0.017 4.333 4.350 0.000 0.000 0.202 85 E C 0.641 177.309 176.600 0.113 0.000 1.072 85 E CA 0.902 57.348 56.400 0.076 0.000 0.883 85 E CB -0.651 29.077 29.700 0.048 0.000 0.818 85 E HN 0.738 nan 8.360 nan 0.000 0.548 86 D N -0.136 120.349 120.400 0.141 0.000 2.349 86 D HA 0.105 4.745 4.640 0.000 0.000 0.214 86 D C -0.092 176.367 176.300 0.265 0.000 1.063 86 D CA 0.133 54.273 54.000 0.233 0.000 0.847 86 D CB 0.388 41.311 40.800 0.206 0.000 0.933 86 D HN 0.091 nan 8.370 nan 0.000 0.513 87 S N 0.789 116.593 115.700 0.173 0.000 2.455 87 S HA 0.603 5.073 4.470 0.000 0.000 0.278 87 S C 0.141 174.796 174.600 0.091 0.000 1.216 87 S CA -0.362 57.929 58.200 0.151 0.000 1.055 87 S CB 1.057 64.335 63.200 0.130 0.000 0.939 87 S HN 0.320 nan 8.310 nan 0.000 0.494 88 A N 3.004 125.856 122.820 0.055 0.000 2.550 88 A HA 0.502 4.822 4.320 0.000 0.000 0.295 88 A C -1.067 176.388 177.584 -0.215 0.000 1.001 88 A CA -0.774 51.177 52.037 -0.144 0.000 0.660 88 A CB 0.404 19.200 19.000 -0.339 0.000 1.308 88 A HN 0.501 nan 8.150 nan 0.000 0.426 89 V N 1.431 121.189 119.914 -0.260 0.000 2.583 89 V HA 0.392 4.512 4.120 0.000 0.000 0.287 89 V C -0.796 175.002 176.094 -0.494 0.000 1.051 89 V CA 0.380 62.511 62.300 -0.282 0.000 1.010 89 V CB 0.403 32.053 31.823 -0.288 0.000 0.988 89 V HN 0.669 nan 8.190 nan 0.000 0.478 90 Y N 3.933 124.124 120.300 -0.181 0.000 2.364 90 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 90 Y C -0.428 175.438 175.900 -0.057 0.000 0.975 90 Y CA -0.607 57.470 58.100 -0.039 0.000 1.089 90 Y CB 1.543 40.067 38.460 0.107 0.000 1.192 90 Y HN 0.522 nan 8.280 nan 0.000 0.454 91 Y N 1.572 122.087 120.300 0.357 0.000 2.446 91 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 91 Y C 0.126 175.941 175.900 -0.142 0.000 1.055 91 Y CA -1.567 56.647 58.100 0.190 0.000 1.101 91 Y CB 1.325 39.959 38.460 0.290 0.000 1.221 91 Y HN 0.708 nan 8.280 nan 0.000 0.460 92 c N 1.284 119.688 118.600 -0.327 0.000 2.358 92 c HA 0.964 5.534 4.570 0.000 0.000 0.342 92 c C -0.568 173.202 174.090 -0.534 0.000 1.234 92 c CA -1.021 54.737 56.329 -0.950 0.000 1.969 92 c CB -0.117 41.589 42.510 -1.341 0.000 2.346 92 c HN 0.576 nan 8.230 nan 0.000 0.525 93 V N 3.631 123.189 119.914 -0.593 0.000 2.623 93 V HA 0.518 4.638 4.120 0.000 0.000 0.304 93 V C 0.068 175.991 176.094 -0.284 0.000 1.054 93 V CA -0.590 61.374 62.300 -0.560 0.000 0.882 93 V CB 1.211 32.420 31.823 -1.024 0.000 1.002 93 V HN 1.041 nan 8.190 nan 0.000 0.424 94 R N 2.247 122.627 120.500 -0.200 0.000 2.590 94 R HA 0.416 4.756 4.340 0.000 0.000 0.274 94 R C 0.804 177.099 176.300 -0.008 0.000 1.061 94 R CA 0.361 56.397 56.100 -0.107 0.000 1.081 94 R CB 1.001 31.183 30.300 -0.197 0.000 0.984 94 R HN 1.019 nan 8.270 nan 0.000 0.448 95 G N 1.935 110.800 108.800 0.108 0.000 3.714 95 G HA2 0.359 4.319 3.960 0.000 0.000 0.276 95 G HA3 0.359 4.319 3.960 0.000 0.000 0.276 95 G C 0.836 175.840 174.900 0.174 0.000 1.058 95 G CA 0.186 45.397 45.100 0.186 0.000 1.700 95 G HN 0.971 nan 8.290 nan 0.000 0.605 96 G N 0.826 109.710 108.800 0.140 0.000 4.843 96 G HA2 0.001 3.961 3.960 0.000 0.000 0.229 96 G HA3 0.001 3.961 3.960 0.000 0.000 0.229 96 G C 0.994 176.008 174.900 0.191 0.000 1.384 96 G CA 1.811 46.983 45.100 0.119 0.000 1.133 96 G HN 2.478 nan 8.290 nan 0.000 0.741 97 Y N -0.653 119.683 120.300 0.061 0.000 2.861 97 Y HA 0.321 4.871 4.550 0.000 0.000 0.091 97 Y C 1.398 177.278 175.900 -0.035 0.000 1.957 97 Y CA 1.312 59.354 58.100 -0.097 0.000 1.092 97 Y CB -2.337 35.952 38.460 -0.285 0.000 1.742 97 Y HN 2.451 nan 8.280 nan 0.000 0.314 98 R N 1.984 122.457 120.500 -0.045 0.000 1.805 98 R HA 0.891 5.231 4.340 0.000 0.000 0.126 98 R C 1.672 177.943 176.300 -0.048 0.000 2.041 98 R CA 2.629 58.708 56.100 -0.035 0.000 1.762 98 R CB -1.569 28.715 30.300 -0.026 0.000 1.390 98 R HN 2.575 nan 8.270 nan 0.000 0.488 99 P HA -0.278 nan 4.420 nan 0.000 0.232 99 P C 0.564 177.839 177.300 -0.040 0.000 0.599 99 P CA 2.534 65.611 63.100 -0.039 0.000 1.144 99 P CB -0.892 30.790 31.700 -0.031 0.000 0.561 100 M N 0.584 120.106 119.600 -0.131 0.000 2.080 100 M HA 0.418 4.898 4.480 0.000 0.000 0.350 100 M C 0.895 177.122 176.300 -0.120 0.000 1.173 100 M CA 0.463 55.657 55.300 -0.176 0.000 1.052 100 M CB 1.752 34.159 32.600 -0.321 0.000 1.577 100 M HN 0.611 nan 8.290 nan 0.000 0.455 101 D N 1.957 122.259 120.400 -0.164 0.000 2.597 101 D HA -0.016 4.624 4.640 0.000 0.000 0.261 101 D C -0.467 175.584 176.300 -0.415 0.000 1.023 101 D CA 0.739 54.569 54.000 -0.284 0.000 0.927 101 D CB 0.110 40.690 40.800 -0.368 0.000 1.168 101 D HN 0.369 nan 8.370 nan 0.000 0.491 102 Y N -0.076 120.158 120.300 -0.110 0.000 2.334 102 Y HA 0.443 4.993 4.550 -0.000 0.000 0.336 102 Y C -0.691 175.144 175.900 -0.110 0.000 0.960 102 Y CA -1.128 56.936 58.100 -0.059 0.000 1.164 102 Y CB 0.962 39.342 38.460 -0.133 0.000 1.155 102 Y HN -0.162 nan 8.280 nan 0.000 0.478 103 W N 2.001 123.297 121.300 -0.006 0.000 2.469 103 W HA 0.652 5.312 4.660 -0.000 0.000 0.320 103 W C 0.588 177.115 176.519 0.014 0.000 1.086 103 W CA -0.899 56.412 57.345 -0.057 0.000 1.211 103 W CB 1.300 30.645 29.460 -0.192 0.000 1.298 103 W HN 0.669 nan 8.180 nan 0.000 0.525 104 G N 1.482 110.433 108.800 0.252 0.000 2.563 104 G HA2 0.152 4.112 3.960 0.000 0.000 0.283 104 G HA3 0.152 4.112 3.960 0.000 0.000 0.283 104 G C 0.748 175.840 174.900 0.320 0.000 1.309 104 G CA -0.375 44.858 45.100 0.222 0.000 1.022 104 G HN 0.536 nan 8.290 nan 0.000 0.501 105 Q N -0.493 119.453 119.800 0.244 0.000 2.311 105 Q HA 0.230 4.570 4.340 0.000 0.000 0.203 105 Q C 0.892 177.071 176.000 0.298 0.000 0.954 105 Q CA 1.154 57.102 55.803 0.241 0.000 0.885 105 Q CB -0.328 28.493 28.738 0.138 0.000 0.963 105 Q HN 1.813 nan 8.270 nan 0.000 0.471 106 G N 0.048 109.009 108.800 0.268 0.000 2.663 106 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 106 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 106 G C -1.003 173.921 174.900 0.041 0.000 1.246 106 G CA -0.251 44.876 45.100 0.045 0.000 0.795 106 G HN 0.194 nan 8.290 nan 0.000 0.627 107 T N 1.008 115.591 114.554 0.047 0.000 2.809 107 T HA 0.618 4.968 4.350 0.000 0.000 0.284 107 T C 0.239 175.001 174.700 0.104 0.000 0.992 107 T CA 0.248 62.408 62.100 0.099 0.000 0.957 107 T CB 1.530 70.494 68.868 0.161 0.000 0.942 107 T HN 1.023 nan 8.240 nan 0.000 0.439 108 S N 2.884 118.622 115.700 0.063 0.000 2.489 108 S HA 0.573 5.043 4.470 0.000 0.000 0.277 108 S C -0.293 174.368 174.600 0.101 0.000 1.230 108 S CA -0.554 57.684 58.200 0.063 0.000 1.053 108 S CB 0.156 63.364 63.200 0.013 0.000 0.955 108 S HN 0.489 nan 8.310 nan 0.000 0.488 109 V N 5.046 125.056 119.914 0.160 0.000 2.487 109 V HA 0.448 4.568 4.120 0.000 0.000 0.298 109 V C -0.083 176.093 176.094 0.137 0.000 1.028 109 V CA -0.785 61.609 62.300 0.157 0.000 0.860 109 V CB 1.853 33.807 31.823 0.219 0.000 0.991 109 V HN 0.861 nan 8.190 nan 0.000 0.427 110 T N 4.180 118.796 114.554 0.103 0.000 2.788 110 T HA 0.400 4.750 4.350 0.000 0.000 0.296 110 T C -0.142 174.646 174.700 0.148 0.000 1.009 110 T CA -0.297 61.874 62.100 0.117 0.000 0.949 110 T CB 1.232 70.139 68.868 0.064 0.000 0.946 110 T HN 0.372 nan 8.240 nan 0.000 0.453 111 V N 3.764 123.770 119.914 0.152 0.000 2.304 111 V HA 0.512 4.632 4.120 0.000 0.000 0.262 111 V C 0.349 176.532 176.094 0.149 0.000 1.061 111 V CA -0.199 62.181 62.300 0.134 0.000 0.872 111 V CB 0.486 32.375 31.823 0.110 0.000 1.077 111 V HN 0.862 nan 8.190 nan 0.000 0.480 112 S N 2.203 118.004 115.700 0.169 0.000 2.564 112 S HA 0.432 4.902 4.470 0.000 0.000 0.274 112 S C 0.965 175.609 174.600 0.074 0.000 1.124 112 S CA 0.085 58.373 58.200 0.147 0.000 0.869 112 S CB 2.250 65.629 63.200 0.299 0.000 1.105 112 S HN 0.846 nan 8.310 nan 0.000 0.472 113 S N 2.016 117.714 115.700 -0.003 0.000 2.501 113 S HA 0.337 4.807 4.470 0.000 0.000 0.220 113 S C 0.894 175.441 174.600 -0.088 0.000 0.997 113 S CA 0.313 58.496 58.200 -0.028 0.000 0.919 113 S CB -0.304 62.874 63.200 -0.038 0.000 0.778 113 S HN 0.975 nan 8.310 nan 0.000 0.523 114 A N 1.431 124.125 122.820 -0.210 0.000 2.507 114 A HA 0.521 4.841 4.320 0.000 0.000 0.235 114 A C 0.134 177.571 177.584 -0.245 0.000 1.070 114 A CA 0.033 51.802 52.037 -0.446 0.000 0.768 114 A CB 0.078 18.400 19.000 -1.131 0.000 1.011 114 A HN 0.499 nan 8.150 nan 0.000 0.502 115 K N 0.024 120.321 120.400 -0.171 0.000 2.328 115 K HA 0.486 4.806 4.320 0.000 0.000 0.246 115 K C -0.351 176.373 176.600 0.207 0.000 0.955 115 K CA -0.344 55.978 56.287 0.058 0.000 0.817 115 K CB 1.704 34.218 32.500 0.024 0.000 1.208 115 K HN 0.665 nan 8.250 nan 0.000 0.432 116 T N 2.059 116.768 114.554 0.259 0.000 2.905 116 T HA 0.095 4.445 4.350 0.000 0.000 0.299 116 T C -0.394 174.458 174.700 0.254 0.000 1.024 116 T CA 0.427 62.708 62.100 0.300 0.000 1.151 116 T CB 0.029 69.015 68.868 0.197 0.000 0.987 116 T HN 0.478 nan 8.240 nan 0.000 0.535 117 T N 5.843 120.595 114.554 0.331 0.000 3.105 117 T HA 0.443 4.793 4.350 0.000 0.000 0.321 117 T C -2.712 172.133 174.700 0.241 0.000 1.135 117 T CA -1.052 61.186 62.100 0.231 0.000 1.053 117 T CB 2.236 71.210 68.868 0.177 0.000 1.133 117 T HN 0.288 nan 8.240 nan 0.000 0.463 118 P HA 0.416 nan 4.420 nan 0.000 0.276 118 P C -2.820 174.477 177.300 -0.004 0.000 1.244 118 P CA -1.801 61.359 63.100 0.100 0.000 0.801 118 P CB -0.092 31.664 31.700 0.094 0.000 1.006 119 P HA 0.187 nan 4.420 nan 0.000 0.282 119 P C -0.678 176.552 177.300 -0.116 0.000 1.259 119 P CA -0.362 62.705 63.100 -0.056 0.000 0.826 119 P CB 0.703 32.286 31.700 -0.194 0.000 1.064 120 S N 0.329 115.927 115.700 -0.170 0.000 2.525 120 S HA 0.373 4.843 4.470 0.000 0.000 0.278 120 S C 0.047 174.303 174.600 -0.573 0.000 1.234 120 S CA -0.621 57.338 58.200 -0.402 0.000 1.058 120 S CB 0.652 63.528 63.200 -0.539 0.000 0.983 120 S HN 0.223 nan 8.310 nan 0.000 0.495 121 V N 4.218 123.819 119.914 -0.522 0.000 2.326 121 V HA 0.356 4.476 4.120 0.000 0.000 0.281 121 V C -1.254 174.676 176.094 -0.273 0.000 1.015 121 V CA -0.590 61.505 62.300 -0.342 0.000 0.823 121 V CB -0.116 31.587 31.823 -0.200 0.000 1.009 121 V HN 0.843 nan 8.190 nan 0.000 0.436 122 Y N 6.443 126.758 120.300 0.025 0.000 2.377 122 Y HA 0.536 5.086 4.550 0.000 0.000 0.339 122 Y C -1.976 173.957 175.900 0.056 0.000 1.011 122 Y CA -2.871 55.253 58.100 0.040 0.000 1.093 122 Y CB 2.041 40.527 38.460 0.044 0.000 1.201 122 Y HN 0.423 nan 8.280 nan 0.000 0.455 123 P HA 0.197 nan 4.420 nan 0.000 0.274 123 P C -1.012 176.392 177.300 0.172 0.000 1.246 123 P CA -0.203 63.008 63.100 0.185 0.000 0.795 123 P CB 1.432 33.234 31.700 0.170 0.000 1.006 124 L N 0.657 121.976 121.223 0.160 0.000 2.485 124 L HA 0.585 4.925 4.340 0.000 0.000 0.260 124 L C -0.127 176.787 176.870 0.074 0.000 0.998 124 L CA -0.574 54.334 54.840 0.114 0.000 0.883 124 L CB 1.441 43.567 42.059 0.112 0.000 1.196 124 L HN 0.352 nan 8.230 nan 0.000 0.443 125 A N 3.360 126.234 122.820 0.091 0.000 2.337 125 A HA 0.960 5.280 4.320 0.000 0.000 0.329 125 A C -2.291 175.348 177.584 0.092 0.000 1.146 125 A CA -1.434 50.666 52.037 0.104 0.000 0.800 125 A CB 0.695 19.835 19.000 0.234 0.000 1.220 125 A HN 0.425 nan 8.150 nan 0.000 0.472 135 M N 2.763 122.367 119.600 0.007 0.000 2.602 135 M HA 0.760 5.240 4.480 0.000 0.000 0.312 135 M C -0.875 175.418 176.300 -0.012 0.000 1.181 135 M CA -1.062 54.233 55.300 -0.009 0.000 0.910 135 M CB 1.780 34.366 32.600 -0.023 0.000 1.723 135 M HN 0.408 nan 8.290 nan 0.000 0.459 136 V N -0.787 119.099 119.914 -0.047 0.000 2.656 136 V HA 0.705 4.825 4.120 0.000 0.000 0.307 136 V C -0.233 175.748 176.094 -0.190 0.000 1.051 136 V CA -0.580 61.663 62.300 -0.097 0.000 0.893 136 V CB 1.492 33.261 31.823 -0.090 0.000 0.999 136 V HN 0.827 nan 8.190 nan 0.000 0.426 137 T N 6.436 120.884 114.554 -0.178 0.000 2.753 137 T HA 0.641 4.991 4.350 0.000 0.000 0.297 137 T C -0.145 174.395 174.700 -0.266 0.000 0.981 137 T CA -0.082 61.899 62.100 -0.197 0.000 0.956 137 T CB 0.261 69.072 68.868 -0.095 0.000 0.936 137 T HN 0.533 nan 8.240 nan 0.000 0.463 138 L N 2.254 123.245 121.223 -0.386 0.000 2.358 138 L HA 0.895 5.235 4.340 0.000 0.000 0.268 138 L C 0.917 177.661 176.870 -0.211 0.000 1.032 138 L CA -0.857 53.759 54.840 -0.373 0.000 0.805 138 L CB 1.482 43.205 42.059 -0.560 0.000 1.253 138 L HN 0.690 nan 8.230 nan 0.000 0.452 139 G N -0.947 107.854 108.800 0.002 0.000 2.949 139 G HA2 0.586 4.546 3.960 0.000 0.000 0.285 139 G HA3 0.586 4.546 3.960 0.000 0.000 0.285 139 G C -2.136 173.023 174.900 0.431 0.000 1.395 139 G CA -0.343 44.888 45.100 0.219 0.000 0.901 139 G HN 0.628 nan 8.290 nan 0.000 0.519 140 c N -0.218 118.621 118.600 0.398 0.000 2.752 140 c HA 0.657 5.227 4.570 0.000 0.000 0.360 140 c C -1.420 172.780 174.090 0.182 0.000 1.081 140 c CA -0.690 55.784 56.329 0.242 0.000 1.272 140 c CB 0.450 42.995 42.510 0.059 0.000 1.754 140 c HN 0.865 nan 8.230 nan 0.000 0.483 141 L N 6.664 127.983 121.223 0.159 0.000 2.325 141 L HA 0.813 5.153 4.340 0.000 0.000 0.281 141 L C -0.879 176.058 176.870 0.111 0.000 1.004 141 L CA -0.011 54.932 54.840 0.172 0.000 0.823 141 L CB 1.712 43.913 42.059 0.237 0.000 1.236 141 L HN 0.476 nan 8.230 nan 0.000 0.415 142 V N 5.434 125.413 119.914 0.109 0.000 2.294 142 V HA 0.449 4.569 4.120 0.000 0.000 0.272 142 V C -0.031 176.192 176.094 0.215 0.000 1.027 142 V CA -0.604 61.733 62.300 0.062 0.000 0.823 142 V CB 0.798 32.602 31.823 -0.032 0.000 1.030 142 V HN 0.758 nan 8.190 nan 0.000 0.457 143 K N 3.204 123.689 120.400 0.143 0.000 2.221 143 K HA 0.638 4.958 4.320 0.000 0.000 0.258 143 K C 0.664 177.368 176.600 0.174 0.000 0.944 143 K CA 0.126 56.529 56.287 0.192 0.000 0.823 143 K CB 1.564 34.210 32.500 0.243 0.000 1.113 143 K HN 0.916 nan 8.250 nan 0.000 0.431 144 G N 3.650 112.525 108.800 0.125 0.000 2.353 144 G HA2 -0.264 3.696 3.960 0.000 0.000 0.294 144 G HA3 -0.264 3.696 3.960 0.000 0.000 0.294 144 G C -0.825 174.135 174.900 0.101 0.000 1.077 144 G CA 0.835 45.971 45.100 0.059 0.000 1.098 144 G HN 0.623 nan 8.290 nan 0.000 0.511 145 Y N -1.867 118.452 120.300 0.033 0.000 2.621 145 Y HA 0.906 5.456 4.550 0.000 0.000 0.334 145 Y C -0.425 175.610 175.900 0.225 0.000 1.074 145 Y CA -3.174 54.894 58.100 -0.054 0.000 1.149 145 Y CB 1.514 39.729 38.460 -0.408 0.000 1.302 145 Y HN 0.471 nan 8.280 nan 0.000 0.501 146 F N 2.067 122.126 119.950 0.181 0.000 2.690 146 F HA 0.544 5.071 4.527 0.000 0.000 0.311 146 F C -2.892 173.173 175.800 0.440 0.000 1.111 146 F CA -1.862 56.315 58.000 0.295 0.000 1.003 146 F CB 2.163 41.236 39.000 0.122 0.000 1.283 146 F HN 0.454 nan 8.300 nan 0.000 0.442 147 P HA 0.208 nan 4.420 nan 0.000 0.312 147 P C -0.922 176.375 177.300 -0.005 0.000 1.308 147 P CA -0.144 62.578 63.100 -0.631 0.000 0.743 147 P CB 0.935 32.269 31.700 -0.610 0.000 1.364 148 E N -0.056 120.027 120.200 -0.194 0.000 2.374 148 E HA 0.283 4.633 4.350 0.000 0.000 0.260 148 E C -1.741 174.834 176.600 -0.042 0.000 1.101 148 E CA -0.983 55.357 56.400 -0.100 0.000 0.907 148 E CB -0.094 29.404 29.700 -0.336 0.000 1.014 148 E HN 0.441 nan 8.360 nan 0.000 0.427 149 P HA 0.369 nan 4.420 nan 0.000 0.309 149 P C -1.006 176.333 177.300 0.065 0.000 1.302 149 P CA -0.602 62.511 63.100 0.021 0.000 0.835 149 P CB 1.170 32.853 31.700 -0.028 0.000 1.324 150 V N -3.819 116.079 119.914 -0.026 0.000 2.914 150 V HA 0.880 5.000 4.120 0.000 0.000 0.314 150 V C -0.318 175.712 176.094 -0.106 0.000 1.084 150 V CA -0.714 61.507 62.300 -0.131 0.000 0.963 150 V CB 1.169 32.738 31.823 -0.424 0.000 1.025 150 V HN 0.833 nan 8.190 nan 0.000 0.432 151 T N 0.113 114.601 114.554 -0.109 0.000 2.829 151 T HA 0.823 5.173 4.350 0.000 0.000 0.280 151 T C -0.737 173.888 174.700 -0.126 0.000 0.999 151 T CA -0.634 61.411 62.100 -0.092 0.000 0.983 151 T CB 1.515 70.341 68.868 -0.071 0.000 0.968 151 T HN 0.936 nan 8.240 nan 0.000 0.446 152 V N 3.477 123.319 119.914 -0.119 0.000 2.680 152 V HA 0.832 4.952 4.120 0.000 0.000 0.309 152 V C 0.514 176.512 176.094 -0.160 0.000 1.052 152 V CA -0.613 61.572 62.300 -0.191 0.000 0.908 152 V CB 1.887 33.598 31.823 -0.187 0.000 1.001 152 V HN 1.328 nan 8.190 nan 0.000 0.431 153 T N -0.354 114.052 114.554 -0.247 0.000 2.804 153 T HA 0.755 5.105 4.350 0.000 0.000 0.290 153 T C -1.663 172.836 174.700 -0.334 0.000 1.099 153 T CA -0.770 61.247 62.100 -0.138 0.000 1.011 153 T CB 1.968 70.804 68.868 -0.053 0.000 1.291 153 T HN 0.474 nan 8.240 nan 0.000 0.523 154 W N 0.560 121.845 121.300 -0.026 0.000 2.781 154 W HA 0.542 5.202 4.660 -0.000 0.000 0.333 154 W C -0.283 176.228 176.519 -0.013 0.000 1.047 154 W CA -0.463 56.870 57.345 -0.020 0.000 1.236 154 W CB 1.115 30.556 29.460 -0.031 0.000 1.394 154 W HN 0.847 nan 8.180 nan 0.000 0.466 155 N N 1.571 120.384 118.700 0.189 0.000 2.710 155 N HA -0.242 4.498 4.740 0.000 0.000 0.249 155 N C 0.165 175.718 175.510 0.071 0.000 1.059 155 N CA 1.661 54.782 53.050 0.118 0.000 0.720 155 N CB -1.734 36.831 38.487 0.130 0.000 0.983 155 N HN 0.493 nan 8.380 nan 0.000 0.544 156 S N -2.435 113.288 115.700 0.038 0.000 3.581 156 S HA -0.113 4.357 4.470 0.000 0.000 0.354 156 S C 1.367 175.983 174.600 0.025 0.000 1.059 156 S CA 1.759 59.967 58.200 0.014 0.000 1.060 156 S CB -1.564 61.640 63.200 0.008 0.000 0.908 156 S HN 1.648 nan 8.310 nan 0.000 0.475 157 G N -0.715 108.113 108.800 0.047 0.000 2.176 157 G HA2 -0.348 3.612 3.960 0.000 0.000 0.253 157 G HA3 -0.348 3.612 3.960 0.000 0.000 0.253 157 G C 0.950 175.877 174.900 0.045 0.000 0.979 157 G CA 0.927 46.055 45.100 0.046 0.000 0.641 157 G HN 0.766 nan 8.290 nan 0.000 0.530 158 S N -0.669 115.062 115.700 0.053 0.000 2.359 158 S HA 0.062 4.532 4.470 0.000 0.000 0.224 158 S C 1.272 175.898 174.600 0.043 0.000 1.035 158 S CA 1.088 59.316 58.200 0.046 0.000 1.018 158 S CB -0.144 63.087 63.200 0.052 0.000 0.876 158 S HN 0.482 nan 8.310 nan 0.000 0.448 159 L N 1.913 123.177 121.223 0.068 0.000 2.288 159 L HA 0.264 4.604 4.340 0.000 0.000 0.283 159 L C 0.915 177.808 176.870 0.038 0.000 1.072 159 L CA -0.453 54.410 54.840 0.039 0.000 0.862 159 L CB 1.204 43.284 42.059 0.035 0.000 1.245 159 L HN 0.265 nan 8.230 nan 0.000 0.432 160 S N -0.756 114.946 115.700 0.003 0.000 2.468 160 S HA 0.031 4.501 4.470 0.000 0.000 0.226 160 S C 0.905 175.473 174.600 -0.053 0.000 1.051 160 S CA -0.102 58.096 58.200 -0.004 0.000 0.943 160 S CB 0.185 63.382 63.200 -0.005 0.000 0.810 160 S HN 0.562 nan 8.310 nan 0.000 0.509 161 S N 0.959 116.617 115.700 -0.070 0.000 2.562 161 S HA 0.581 5.051 4.470 0.000 0.000 0.275 161 S C 0.955 175.464 174.600 -0.152 0.000 1.281 161 S CA 0.064 58.205 58.200 -0.099 0.000 1.045 161 S CB 0.591 63.748 63.200 -0.071 0.000 0.962 161 S HN 1.554 nan 8.310 nan 0.000 0.503 162 G N 0.989 109.670 108.800 -0.198 0.000 2.225 162 G HA2 -0.158 3.802 3.960 0.000 0.000 0.264 162 G HA3 -0.158 3.802 3.960 0.000 0.000 0.264 162 G C -0.240 174.428 174.900 -0.387 0.000 1.060 162 G CA 0.031 44.969 45.100 -0.269 0.000 0.833 162 G HN 1.155 nan 8.290 nan 0.000 0.498 163 V N 1.752 121.410 119.914 -0.426 0.000 2.555 163 V HA 0.632 4.752 4.120 0.000 0.000 0.302 163 V C -0.233 175.545 176.094 -0.528 0.000 1.038 163 V CA -1.020 61.054 62.300 -0.376 0.000 0.887 163 V CB 1.877 33.622 31.823 -0.129 0.000 0.991 163 V HN 0.402 nan 8.190 nan 0.000 0.434 164 H N 2.192 121.189 119.070 -0.121 0.000 2.727 164 H HA 0.428 4.984 4.556 0.000 0.000 0.330 164 H C -0.669 174.479 175.328 -0.300 0.000 0.986 164 H CA -0.390 55.465 56.048 -0.321 0.000 1.251 164 H CB 2.017 31.498 29.762 -0.468 0.000 1.493 164 H HN 0.488 nan 8.280 nan 0.000 0.515 165 T N 5.260 119.705 114.554 -0.181 0.000 2.842 165 T HA 0.297 4.647 4.350 0.000 0.000 0.308 165 T C 0.061 174.705 174.700 -0.094 0.000 1.041 165 T CA -0.505 61.588 62.100 -0.012 0.000 0.964 165 T CB -0.147 68.750 68.868 0.049 0.000 0.972 165 T HN 0.202 nan 8.240 nan 0.000 0.460 166 F N 3.900 123.919 119.950 0.115 0.000 2.389 166 F HA 0.407 4.934 4.527 0.000 0.000 0.337 166 F C -1.652 174.195 175.800 0.078 0.000 1.112 166 F CA -2.435 55.618 58.000 0.089 0.000 1.192 166 F CB 0.150 39.200 39.000 0.083 0.000 1.185 166 F HN 0.317 nan 8.300 nan 0.000 0.552 167 P HA 0.115 nan 4.420 nan 0.000 0.266 167 P C -0.875 176.522 177.300 0.162 0.000 1.195 167 P CA -0.227 62.961 63.100 0.147 0.000 0.768 167 P CB 0.453 32.224 31.700 0.118 0.000 0.838 168 A N 2.702 125.592 122.820 0.117 0.000 2.407 168 A HA 0.464 4.784 4.320 0.000 0.000 0.248 168 A C 0.084 177.784 177.584 0.193 0.000 1.082 168 A CA -0.212 51.915 52.037 0.151 0.000 0.785 168 A CB -0.056 18.968 19.000 0.040 0.000 1.020 168 A HN 0.467 nan 8.150 nan 0.000 0.489 169 V N 0.779 120.828 119.914 0.225 0.000 2.604 169 V HA 0.601 4.721 4.120 0.000 0.000 0.305 169 V C -0.203 176.002 176.094 0.185 0.000 1.043 169 V CA -1.082 61.341 62.300 0.205 0.000 0.888 169 V CB 1.276 33.167 31.823 0.113 0.000 0.995 169 V HN 0.772 nan 8.190 nan 0.000 0.429 170 L N 3.743 125.027 121.223 0.101 0.000 2.678 170 L HA 0.244 4.584 4.340 0.000 0.000 0.276 170 L C 0.585 177.398 176.870 -0.095 0.000 1.142 170 L CA 1.013 55.762 54.840 -0.151 0.000 0.961 170 L CB 0.034 41.984 42.059 -0.181 0.000 1.291 170 L HN 0.971 nan 8.230 nan 0.000 0.476 171 Q N 3.774 123.509 119.800 -0.109 0.000 2.569 171 Q HA 0.321 4.661 4.340 0.000 0.000 0.226 171 Q C 0.139 176.081 176.000 -0.096 0.000 1.136 171 Q CA 0.163 55.926 55.803 -0.067 0.000 0.947 171 Q CB 0.339 29.061 28.738 -0.026 0.000 1.218 171 Q HN 0.810 nan 8.270 nan 0.000 0.547 172 S N 2.759 118.401 115.700 -0.096 0.000 3.625 172 S HA -0.186 4.284 4.470 0.000 0.000 0.426 172 S C -0.159 174.351 174.600 -0.151 0.000 0.884 172 S CA 0.700 58.840 58.200 -0.100 0.000 1.322 172 S CB -1.782 61.376 63.200 -0.070 0.000 0.905 172 S HN 1.026 nan 8.310 nan 0.000 0.586 173 D N -1.755 118.526 120.400 -0.197 0.000 3.006 173 D HA -0.173 4.467 4.640 0.000 0.000 0.208 173 D C -0.200 175.861 176.300 -0.399 0.000 1.116 173 D CA 2.013 55.836 54.000 -0.295 0.000 0.998 173 D CB -0.908 39.730 40.800 -0.271 0.000 1.124 173 D HN 0.763 nan 8.370 nan 0.000 0.413 174 L N -0.721 120.324 121.223 -0.296 0.000 2.354 174 L HA 0.510 4.850 4.340 0.000 0.000 0.264 174 L C -0.506 176.180 176.870 -0.307 0.000 1.008 174 L CA -0.909 53.793 54.840 -0.231 0.000 0.819 174 L CB 1.285 43.269 42.059 -0.124 0.000 1.339 174 L HN -0.151 nan 8.230 nan 0.000 0.420 175 Y N 0.124 120.288 120.300 -0.227 0.000 2.310 175 Y HA 0.603 5.153 4.550 0.000 0.000 0.326 175 Y C 0.306 175.921 175.900 -0.476 0.000 1.151 175 Y CA -0.335 57.494 58.100 -0.452 0.000 1.195 175 Y CB 1.586 39.561 38.460 -0.809 0.000 1.210 175 Y HN 0.419 nan 8.280 nan 0.000 0.483 176 T N 5.046 119.619 114.554 0.032 0.000 2.886 176 T HA 0.657 5.007 4.350 0.000 0.000 0.292 176 T C -1.270 173.567 174.700 0.229 0.000 1.012 176 T CA -0.731 61.460 62.100 0.152 0.000 0.982 176 T CB 1.172 70.106 68.868 0.111 0.000 1.018 176 T HN 0.604 nan 8.240 nan 0.000 0.451 177 L N 1.841 123.242 121.223 0.296 0.000 2.409 177 L HA 0.920 5.260 4.340 0.000 0.000 0.255 177 L C -1.047 175.955 176.870 0.220 0.000 1.027 177 L CA -0.580 54.418 54.840 0.262 0.000 0.834 177 L CB 2.181 44.426 42.059 0.310 0.000 1.426 177 L HN 0.806 nan 8.230 nan 0.000 0.411 178 S N 0.947 116.794 115.700 0.245 0.000 2.627 178 S HA 0.805 5.275 4.470 0.000 0.000 0.283 178 S C -0.967 173.877 174.600 0.407 0.000 1.127 178 S CA -0.674 57.680 58.200 0.257 0.000 0.863 178 S CB 1.778 65.075 63.200 0.162 0.000 1.121 178 S HN 0.747 nan 8.310 nan 0.000 0.479 179 S N 0.650 116.589 115.700 0.399 0.000 2.575 179 S HA 0.742 5.212 4.470 0.000 0.000 0.278 179 S C -0.929 174.001 174.600 0.550 0.000 1.139 179 S CA -0.460 58.038 58.200 0.496 0.000 0.954 179 S CB 1.284 64.752 63.200 0.446 0.000 1.054 179 S HN 1.338 nan 8.310 nan 0.000 0.483 180 S N 2.751 118.694 115.700 0.405 0.000 2.532 180 S HA 0.858 5.328 4.470 0.000 0.000 0.301 180 S C -0.908 173.553 174.600 -0.232 0.000 1.083 180 S CA -0.706 57.580 58.200 0.142 0.000 1.025 180 S CB 1.663 65.009 63.200 0.244 0.000 1.056 180 S HN 0.875 nan 8.310 nan 0.000 0.494 181 V N 2.322 121.886 119.914 -0.584 0.000 2.686 181 V HA 0.677 4.797 4.120 0.000 0.000 0.306 181 V C -0.946 174.849 176.094 -0.497 0.000 1.065 181 V CA -0.155 61.669 62.300 -0.793 0.000 0.894 181 V CB 2.149 33.030 31.823 -1.570 0.000 1.004 181 V HN 1.152 nan 8.190 nan 0.000 0.424 182 T N 6.383 120.730 114.554 -0.345 0.000 2.794 182 T HA 0.747 5.097 4.350 0.000 0.000 0.280 182 T C -0.450 174.122 174.700 -0.214 0.000 0.987 182 T CA -0.345 61.614 62.100 -0.234 0.000 0.993 182 T CB 1.382 70.167 68.868 -0.137 0.000 0.939 182 T HN 1.158 nan 8.240 nan 0.000 0.449 183 V N 0.704 120.508 119.914 -0.182 0.000 3.159 183 V HA 0.775 4.895 4.120 0.000 0.000 0.308 183 V C -3.247 172.814 176.094 -0.055 0.000 1.190 183 V CA -3.384 58.845 62.300 -0.119 0.000 1.037 183 V CB 1.764 33.513 31.823 -0.123 0.000 1.060 183 V HN 0.480 nan 8.190 nan 0.000 0.437 184 P HA 0.215 nan 4.420 nan 0.000 0.268 184 P C 0.918 178.253 177.300 0.059 0.000 1.204 184 P CA 0.455 63.565 63.100 0.016 0.000 0.768 184 P CB 1.167 32.878 31.700 0.019 0.000 0.842 185 S N 2.257 117.993 115.700 0.060 0.000 2.374 185 S HA -0.173 4.297 4.470 0.000 0.000 0.227 185 S C 1.909 176.579 174.600 0.117 0.000 1.037 185 S CA 2.137 60.398 58.200 0.102 0.000 1.024 185 S CB -0.601 62.643 63.200 0.074 0.000 0.861 185 S HN 0.434 nan 8.310 nan 0.000 0.456 186 S N 0.650 116.394 115.700 0.074 0.000 2.370 186 S HA -0.125 4.345 4.470 0.000 0.000 0.226 186 S C 2.152 176.794 174.600 0.070 0.000 1.033 186 S CA 1.774 60.009 58.200 0.058 0.000 1.011 186 S CB -0.880 62.342 63.200 0.036 0.000 0.852 186 S HN 0.936 nan 8.310 nan 0.000 0.457 187 T N -2.652 111.957 114.554 0.091 0.000 2.977 187 T HA -0.098 4.252 4.350 0.000 0.000 0.271 187 T C 0.081 174.891 174.700 0.182 0.000 1.105 187 T CA 0.465 62.629 62.100 0.108 0.000 1.116 187 T CB -0.218 68.708 68.868 0.096 0.000 0.878 187 T HN 0.489 nan 8.240 nan 0.000 0.509 188 W N 2.461 123.760 121.300 -0.002 0.000 2.739 188 W HA 0.549 5.209 4.660 -0.000 0.000 0.331 188 W C -2.487 174.035 176.519 0.005 0.000 1.049 188 W CA -2.451 54.896 57.345 0.002 0.000 1.234 188 W CB 2.186 31.644 29.460 -0.003 0.000 1.404 188 W HN -0.187 nan 8.180 nan 0.000 0.477 189 P HA 0.041 nan 4.420 nan 0.000 0.266 189 P C 1.002 178.084 177.300 -0.362 0.000 1.381 189 P CA 0.460 62.895 63.100 -1.108 0.000 0.940 189 P CB 0.399 31.289 31.700 -1.350 0.000 1.435 190 S N 0.131 115.726 115.700 -0.175 0.000 2.359 190 S HA -0.185 4.285 4.470 0.000 0.000 0.222 190 S C 0.925 175.516 174.600 -0.015 0.000 1.038 190 S CA 0.968 59.123 58.200 -0.075 0.000 1.051 190 S CB -1.202 61.977 63.200 -0.034 0.000 0.944 190 S HN 0.273 nan 8.310 nan 0.000 0.433 191 E N 2.207 122.435 120.200 0.047 0.000 2.289 191 E HA 0.309 4.659 4.350 0.000 0.000 0.278 191 E C 0.155 176.852 176.600 0.162 0.000 1.032 191 E CA -0.201 56.255 56.400 0.092 0.000 0.854 191 E CB 0.961 30.724 29.700 0.104 0.000 1.046 191 E HN 0.523 nan 8.360 nan 0.000 0.409 192 T N -0.070 114.568 114.554 0.141 0.000 2.899 192 T HA 0.325 4.675 4.350 0.000 0.000 0.295 192 T C -0.164 174.681 174.700 0.242 0.000 1.033 192 T CA -0.721 61.494 62.100 0.192 0.000 1.084 192 T CB 0.752 69.696 68.868 0.126 0.000 0.979 192 T HN 0.109 nan 8.240 nan 0.000 0.532 193 V N 3.394 123.494 119.914 0.310 0.000 2.588 193 V HA 0.633 4.753 4.120 0.000 0.000 0.304 193 V C -0.102 176.173 176.094 0.301 0.000 1.042 193 V CA -0.745 61.723 62.300 0.281 0.000 0.877 193 V CB 2.200 34.138 31.823 0.192 0.000 0.996 193 V HN 1.193 nan 8.190 nan 0.000 0.425 194 T N 2.874 117.609 114.554 0.302 0.000 2.971 194 T HA 0.369 4.719 4.350 0.000 0.000 0.304 194 T C -0.411 174.322 174.700 0.054 0.000 1.038 194 T CA -0.505 61.699 62.100 0.173 0.000 1.007 194 T CB 1.261 70.184 68.868 0.092 0.000 1.055 194 T HN 0.958 nan 8.240 nan 0.000 0.451 195 c N 2.580 121.032 118.600 -0.247 0.000 2.330 195 c HA 0.706 5.276 4.570 0.000 0.000 0.344 195 c C 0.072 173.902 174.090 -0.433 0.000 1.273 195 c CA -1.191 54.663 56.329 -0.791 0.000 1.879 195 c CB -1.121 40.560 42.510 -1.382 0.000 2.376 195 c HN 0.895 nan 8.230 nan 0.000 0.534 196 N N 1.981 120.440 118.700 -0.401 0.000 2.501 196 N HA 0.525 5.265 4.740 0.000 0.000 0.245 196 N C -0.886 174.473 175.510 -0.251 0.000 0.974 196 N CA -0.381 52.525 53.050 -0.240 0.000 0.941 196 N CB 1.577 39.972 38.487 -0.153 0.000 1.122 196 N HN 0.636 nan 8.380 nan 0.000 0.507 197 V N 1.480 121.263 119.914 -0.219 0.000 2.472 197 V HA 0.793 4.913 4.120 0.000 0.000 0.290 197 V C -0.136 175.870 176.094 -0.147 0.000 1.037 197 V CA -0.601 61.575 62.300 -0.207 0.000 0.908 197 V CB 1.307 32.995 31.823 -0.226 0.000 0.985 197 V HN 0.744 nan 8.190 nan 0.000 0.454 198 A N 3.378 126.121 122.820 -0.130 0.000 2.371 198 A HA 0.666 4.986 4.320 0.000 0.000 0.311 198 A C -0.759 176.799 177.584 -0.044 0.000 1.068 198 A CA -0.492 51.498 52.037 -0.078 0.000 0.744 198 A CB 1.035 19.992 19.000 -0.072 0.000 1.239 198 A HN 0.966 nan 8.150 nan 0.000 0.435 199 H N 4.152 123.141 119.070 -0.135 0.000 2.675 199 H HA 0.285 4.841 4.556 0.000 0.000 0.258 199 H C -2.290 173.003 175.328 -0.058 0.000 1.271 199 H CA -1.843 54.132 56.048 -0.122 0.000 1.462 199 H CB 1.412 31.101 29.762 -0.121 0.000 1.467 199 H HN 0.372 nan 8.280 nan 0.000 0.501 200 P HA -0.137 nan 4.420 nan 0.000 0.218 200 P C 1.411 178.558 177.300 -0.254 0.000 1.148 200 P CA 1.528 64.514 63.100 -0.190 0.000 0.822 200 P CB 0.249 31.871 31.700 -0.130 0.000 0.784 201 A N 0.018 122.568 122.820 -0.451 0.000 1.940 201 A HA -0.177 4.143 4.320 0.000 0.000 0.219 201 A C 2.181 179.647 177.584 -0.196 0.000 1.176 201 A CA 2.281 54.131 52.037 -0.311 0.000 0.631 201 A CB -1.355 17.451 19.000 -0.323 0.000 0.814 201 A HN 0.363 nan 8.150 nan 0.000 0.446 202 S N -1.557 114.003 115.700 -0.233 0.000 2.540 202 S HA 0.211 4.681 4.470 0.000 0.000 0.218 202 S C 0.595 175.194 174.600 -0.002 0.000 0.977 202 S CA 0.769 58.969 58.200 0.000 0.000 0.918 202 S CB -0.458 62.867 63.200 0.209 0.000 0.806 202 S HN 1.056 nan 8.310 nan 0.000 0.496 203 S N 0.487 116.156 115.700 -0.051 0.000 3.614 203 S HA -0.141 4.329 4.470 0.000 0.000 0.360 203 S C 0.034 174.631 174.600 -0.006 0.000 1.023 203 S CA 0.924 59.106 58.200 -0.030 0.000 1.114 203 S CB -2.724 60.464 63.200 -0.021 0.000 0.907 203 S HN 0.705 nan 8.310 nan 0.000 0.470 204 T N 1.972 116.532 114.554 0.011 0.000 2.797 204 T HA 0.514 4.864 4.350 0.000 0.000 0.279 204 T C -0.041 174.657 174.700 -0.003 0.000 0.991 204 T CA -0.634 61.478 62.100 0.019 0.000 0.979 204 T CB 1.437 70.339 68.868 0.057 0.000 0.943 204 T HN 0.236 nan 8.240 nan 0.000 0.444 205 K N 2.341 122.728 120.400 -0.021 0.000 2.345 205 K HA 0.707 5.027 4.320 0.000 0.000 0.255 205 K C -1.161 175.408 176.600 -0.052 0.000 0.934 205 K CA -0.754 55.508 56.287 -0.042 0.000 0.801 205 K CB 2.189 34.665 32.500 -0.040 0.000 1.137 205 K HN 0.303 nan 8.250 nan 0.000 0.424 206 V N 1.808 121.675 119.914 -0.078 0.000 2.769 206 V HA 0.377 4.497 4.120 0.000 0.000 0.312 206 V C -0.843 175.191 176.094 -0.099 0.000 1.061 206 V CA -0.848 61.400 62.300 -0.086 0.000 0.931 206 V CB 2.067 33.826 31.823 -0.106 0.000 1.010 206 V HN 0.717 nan 8.190 nan 0.000 0.433 207 D N 2.337 122.691 120.400 -0.077 0.000 2.364 207 D HA 0.257 4.897 4.640 0.000 0.000 0.251 207 D C -0.505 175.769 176.300 -0.044 0.000 1.282 207 D CA -0.550 53.407 54.000 -0.071 0.000 0.927 207 D CB 1.249 42.022 40.800 -0.046 0.000 1.267 207 D HN 0.197 nan 8.370 nan 0.000 0.531 208 K N 1.339 121.704 120.400 -0.058 0.000 2.339 208 K HA 0.172 4.492 4.320 0.000 0.000 0.286 208 K C 0.282 176.906 176.600 0.039 0.000 1.050 208 K CA -0.238 56.046 56.287 -0.005 0.000 0.956 208 K CB 1.221 33.717 32.500 -0.006 0.000 0.990 208 K HN 0.188 nan 8.250 nan 0.000 0.475 209 K N 4.159 124.605 120.400 0.077 0.000 2.249 209 K HA 0.185 4.505 4.320 0.000 0.000 0.280 209 K C -0.119 176.589 176.600 0.180 0.000 1.033 209 K CA -0.571 55.794 56.287 0.131 0.000 0.946 209 K CB 0.609 33.175 32.500 0.110 0.000 1.005 209 K HN 0.376 nan 8.250 nan 0.000 0.469 210 I N 5.694 126.421 120.570 0.262 0.000 2.294 210 I HA 0.075 4.245 4.170 0.000 0.000 0.295 210 I C -0.035 176.331 176.117 0.416 0.000 1.098 210 I CA -0.413 61.079 61.300 0.321 0.000 1.277 210 I CB 0.434 38.619 38.000 0.308 0.000 1.434 210 I HN 0.252 nan 8.210 nan 0.000 0.498 211 V N 9.412 129.499 119.914 0.289 0.000 2.461 211 V HA 0.234 4.354 4.120 0.000 0.000 0.275 211 V C -1.741 174.512 176.094 0.265 0.000 1.047 211 V CA -1.412 61.015 62.300 0.213 0.000 0.955 211 V CB 1.061 32.958 31.823 0.123 0.000 0.988 211 V HN 0.576 nan 8.190 nan 0.000 0.471 212 P HA 0.186 nan 4.420 nan 0.000 0.267 212 P C 0.031 177.378 177.300 0.079 0.000 1.209 212 P CA -0.181 62.984 63.100 0.109 0.000 0.763 212 P CB 0.534 32.054 31.700 -0.300 0.000 0.816 213 R N 0.000 120.572 120.500 0.120 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.146 56.100 0.077 0.000 0.921 213 R CB 0.000 30.348 30.300 0.080 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535