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 3gjf_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS TYQMSWVRQA PGKGLEWVSG DATA SEQUENCE IVSSGGSTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 V N 2.088 122.041 119.914 0.066 0.000 2.540 2 V HA 0.248 4.368 4.120 0.001 0.000 0.297 2 V C 0.281 176.431 176.094 0.093 0.000 1.024 2 V CA 0.631 62.993 62.300 0.105 0.000 1.105 2 V CB 1.050 32.864 31.823 -0.015 0.000 0.938 2 V HN 0.271 nan 8.190 nan 0.000 0.482 3 Q N 4.388 124.283 119.800 0.158 0.000 2.315 3 Q HA 0.650 4.990 4.340 0.001 0.000 0.273 3 Q C -1.883 174.207 176.000 0.150 0.000 1.053 3 Q CA -0.763 55.106 55.803 0.111 0.000 0.817 3 Q CB 2.274 31.048 28.738 0.060 0.000 1.326 3 Q HN 0.723 nan 8.270 nan 0.000 0.423 4 L N 4.063 125.349 121.223 0.104 0.000 2.356 4 L HA 0.560 4.901 4.340 0.001 0.000 0.277 4 L C -1.232 175.669 176.870 0.051 0.000 0.996 4 L CA -0.928 53.954 54.840 0.071 0.000 0.822 4 L CB 1.892 43.988 42.059 0.061 0.000 1.256 4 L HN 0.519 nan 8.230 nan 0.000 0.413 5 L N 3.264 124.497 121.223 0.015 0.000 2.372 5 L HA 0.493 4.833 4.340 0.001 0.000 0.273 5 L C -0.551 176.340 176.870 0.035 0.000 0.989 5 L CA -0.112 54.745 54.840 0.028 0.000 0.841 5 L CB 1.582 43.646 42.059 0.009 0.000 1.225 5 L HN 0.439 nan 8.230 nan 0.000 0.414 6 E N 2.356 122.605 120.200 0.081 0.000 2.319 6 E HA 0.765 5.115 4.350 0.001 0.000 0.268 6 E C -0.457 176.198 176.600 0.091 0.000 1.050 6 E CA -0.208 56.278 56.400 0.143 0.000 0.878 6 E CB 1.400 31.244 29.700 0.239 0.000 1.066 6 E HN 0.693 nan 8.360 nan 0.000 0.406 7 S N -0.297 115.457 115.700 0.090 0.000 2.656 7 S HA 0.743 5.214 4.470 0.001 0.000 0.273 7 S C 0.594 175.197 174.600 0.003 0.000 1.168 7 S CA -0.442 57.776 58.200 0.030 0.000 0.817 7 S CB 1.479 64.686 63.200 0.012 0.000 1.146 7 S HN 0.978 nan 8.310 nan 0.000 0.475 8 G N -0.580 108.198 108.800 -0.037 0.000 2.195 8 G HA2 0.042 4.003 3.960 0.001 0.000 0.224 8 G HA3 0.042 4.003 3.960 0.001 0.000 0.224 8 G C 0.687 175.515 174.900 -0.120 0.000 0.990 8 G CA 0.137 45.192 45.100 -0.075 0.000 0.639 8 G HN 1.558 nan 8.290 nan 0.000 0.514 9 G N -0.240 108.495 108.800 -0.108 0.000 2.636 9 G HA2 0.724 4.685 3.960 0.001 0.000 0.246 9 G HA3 0.724 4.685 3.960 0.001 0.000 0.246 9 G C 0.599 175.430 174.900 -0.115 0.000 1.216 9 G CA 0.952 45.977 45.100 -0.125 0.000 0.854 9 G HN 1.740 nan 8.290 nan 0.000 0.572 10 G N -1.156 107.575 108.800 -0.115 0.000 2.324 10 G HA2 0.477 4.438 3.960 0.001 0.000 0.293 10 G HA3 0.477 4.438 3.960 0.001 0.000 0.293 10 G C -1.738 173.106 174.900 -0.093 0.000 1.297 10 G CA -0.564 44.469 45.100 -0.112 0.000 0.853 10 G HN 1.194 nan 8.290 nan 0.000 0.535 11 L N 0.413 121.589 121.223 -0.078 0.000 2.292 11 L HA 0.870 5.210 4.340 0.001 0.000 0.284 11 L C -0.212 176.650 176.870 -0.013 0.000 1.065 11 L CA -0.735 54.086 54.840 -0.033 0.000 0.806 11 L CB 1.398 43.453 42.059 -0.005 0.000 1.175 11 L HN 0.985 nan 8.230 nan 0.000 0.431 12 V N 5.220 125.140 119.914 0.009 0.000 2.888 12 V HA 0.450 4.571 4.120 0.001 0.000 0.309 12 V C -0.568 175.548 176.094 0.037 0.000 1.114 12 V CA -0.578 61.725 62.300 0.006 0.000 0.940 12 V CB 2.306 34.110 31.823 -0.032 0.000 1.021 12 V HN 0.933 nan 8.190 nan 0.000 0.426 13 Q N 5.522 125.342 119.800 0.033 0.000 2.394 13 Q HA 0.317 4.658 4.340 0.001 0.000 0.248 13 Q C -2.404 173.617 176.000 0.036 0.000 0.992 13 Q CA -1.429 54.398 55.803 0.041 0.000 0.888 13 Q CB 0.555 29.311 28.738 0.031 0.000 1.257 13 Q HN 0.526 nan 8.270 nan 0.000 0.462 14 P HA -0.044 nan 4.420 nan 0.000 0.263 14 P C 0.390 177.708 177.300 0.030 0.000 1.195 14 P CA 1.040 64.165 63.100 0.042 0.000 0.762 14 P CB 0.417 32.142 31.700 0.042 0.000 0.799 15 G N 1.881 110.699 108.800 0.030 0.000 2.213 15 G HA2 -0.141 3.819 3.960 0.001 0.000 0.226 15 G HA3 -0.141 3.819 3.960 0.001 0.000 0.226 15 G C 0.609 175.516 174.900 0.011 0.000 0.992 15 G CA -0.202 44.910 45.100 0.021 0.000 0.632 15 G HN 0.866 nan 8.290 nan 0.000 0.511 16 G N -0.300 108.504 108.800 0.006 0.000 2.588 16 G HA2 0.598 4.559 3.960 0.001 0.000 0.278 16 G HA3 0.598 4.559 3.960 0.001 0.000 0.278 16 G C -0.026 174.854 174.900 -0.032 0.000 1.307 16 G CA 0.731 45.823 45.100 -0.013 0.000 1.016 16 G HN 0.992 nan 8.290 nan 0.000 0.503 17 S N -1.404 114.261 115.700 -0.059 0.000 2.570 17 S HA 0.694 5.164 4.470 0.001 0.000 0.286 17 S C -1.291 173.230 174.600 -0.133 0.000 1.099 17 S CA -0.389 57.752 58.200 -0.098 0.000 0.913 17 S CB 1.886 65.035 63.200 -0.086 0.000 1.085 17 S HN 0.524 nan 8.310 nan 0.000 0.480 18 L N 1.700 122.802 121.223 -0.202 0.000 2.466 18 L HA 0.609 4.949 4.340 0.001 0.000 0.258 18 L C -0.991 175.711 176.870 -0.280 0.000 0.973 18 L CA -0.360 54.344 54.840 -0.227 0.000 0.826 18 L CB 2.081 43.983 42.059 -0.261 0.000 1.372 18 L HN 0.722 nan 8.230 nan 0.000 0.409 19 R N 3.799 124.162 120.500 -0.229 0.000 2.409 19 R HA 0.714 5.055 4.340 0.001 0.000 0.313 19 R C -1.612 174.569 176.300 -0.199 0.000 0.953 19 R CA -0.559 55.410 56.100 -0.218 0.000 0.849 19 R CB 0.887 31.102 30.300 -0.142 0.000 1.171 19 R HN 0.675 nan 8.270 nan 0.000 0.458 20 L N 2.511 123.555 121.223 -0.299 0.000 2.357 20 L HA 0.492 4.832 4.340 0.001 0.000 0.273 20 L C -0.071 176.811 176.870 0.020 0.000 1.080 20 L CA -0.638 54.048 54.840 -0.256 0.000 0.803 20 L CB 1.894 43.566 42.059 -0.645 0.000 1.174 20 L HN 0.626 nan 8.230 nan 0.000 0.443 21 S N 0.474 116.261 115.700 0.145 0.000 2.568 21 S HA 0.549 5.020 4.470 0.001 0.000 0.293 21 S C -1.168 173.571 174.600 0.232 0.000 1.089 21 S CA -0.594 57.721 58.200 0.192 0.000 0.945 21 S CB 2.161 65.442 63.200 0.135 0.000 1.077 21 S HN 0.723 nan 8.310 nan 0.000 0.485 22 c N 2.603 121.250 118.600 0.078 0.000 2.446 22 c HA 0.835 5.406 4.570 0.001 0.000 0.329 22 c C -0.249 173.726 174.090 -0.192 0.000 1.166 22 c CA -0.372 55.948 56.329 -0.015 0.000 1.341 22 c CB -0.590 41.837 42.510 -0.138 0.000 1.970 22 c HN 0.987 nan 8.230 nan 0.000 0.452 23 A N 4.565 127.286 122.820 -0.165 0.000 2.292 23 A HA 0.866 5.186 4.320 0.001 0.000 0.319 23 A C 0.068 177.502 177.584 -0.251 0.000 1.206 23 A CA 0.079 51.966 52.037 -0.249 0.000 0.835 23 A CB 0.843 19.744 19.000 -0.165 0.000 1.164 23 A HN 1.883 nan 8.150 nan 0.000 0.505 24 A N 2.107 124.670 122.820 -0.428 0.000 2.325 24 A HA 0.893 5.214 4.320 0.001 0.000 0.333 24 A C 0.147 177.512 177.584 -0.366 0.000 1.155 24 A CA 0.107 51.917 52.037 -0.378 0.000 0.814 24 A CB 0.864 19.475 19.000 -0.648 0.000 1.206 24 A HN 2.088 nan 8.150 nan 0.000 0.482 25 S N -0.457 115.104 115.700 -0.231 0.000 2.565 25 S HA 0.709 5.180 4.470 0.001 0.000 0.269 25 S C 0.384 174.961 174.600 -0.039 0.000 1.153 25 S CA 0.104 58.192 58.200 -0.186 0.000 0.835 25 S CB 1.041 64.177 63.200 -0.106 0.000 1.122 25 S HN 2.627 nan 8.310 nan 0.000 0.462 26 G N 0.225 109.003 108.800 -0.036 0.000 2.199 26 G HA2 -0.135 3.825 3.960 0.001 0.000 0.254 26 G HA3 -0.135 3.825 3.960 0.001 0.000 0.254 26 G C -0.165 174.836 174.900 0.169 0.000 0.982 26 G CA 0.561 45.707 45.100 0.076 0.000 0.632 26 G HN 1.922 nan 8.290 nan 0.000 0.529 27 F N -1.649 118.244 119.950 -0.094 0.000 2.664 27 F HA 0.749 5.276 4.527 0.001 0.000 0.317 27 F C 0.053 175.801 175.800 -0.086 0.000 1.108 27 F CA -0.779 57.150 58.000 -0.119 0.000 0.957 27 F CB 0.796 39.633 39.000 -0.272 0.000 1.365 27 F HN -0.052 nan 8.300 nan 0.000 0.475 28 T N 2.916 117.465 114.554 -0.009 0.000 3.455 28 T HA 0.070 4.421 4.350 0.001 0.000 0.286 28 T C 0.704 175.368 174.700 -0.060 0.000 1.157 28 T CA -0.094 61.981 62.100 -0.042 0.000 1.090 28 T CB -0.653 68.255 68.868 0.068 0.000 1.112 28 T HN 0.601 nan 8.240 nan 0.000 0.779 29 F N 3.365 122.980 119.950 -0.560 0.000 2.115 29 F HA -0.268 4.259 4.527 0.001 0.000 0.300 29 F C 2.457 178.209 175.800 -0.079 0.000 1.092 29 F CA 2.107 59.815 58.000 -0.486 0.000 1.245 29 F CB -0.437 38.233 39.000 -0.550 0.000 0.995 29 F HN 0.539 nan 8.300 nan 0.000 0.481 30 S N -1.304 114.367 115.700 -0.049 0.000 2.469 30 S HA -0.189 4.282 4.470 0.001 0.000 0.238 30 S C 1.804 176.362 174.600 -0.069 0.000 0.998 30 S CA 1.332 59.481 58.200 -0.086 0.000 0.957 30 S CB -1.441 61.764 63.200 0.009 0.000 0.764 30 S HN 0.629 nan 8.310 nan 0.000 0.514 31 T N -3.058 111.517 114.554 0.035 0.000 3.081 31 T HA 0.265 4.615 4.350 0.001 0.000 0.250 31 T C 0.055 174.788 174.700 0.055 0.000 1.100 31 T CA -0.326 61.813 62.100 0.065 0.000 1.038 31 T CB -0.434 68.504 68.868 0.117 0.000 0.962 31 T HN 0.334 nan 8.240 nan 0.000 0.516 32 Y N 2.555 122.758 120.300 -0.161 0.000 2.334 32 Y HA 0.505 5.056 4.550 0.001 0.000 0.328 32 Y C 0.292 176.060 175.900 -0.220 0.000 1.130 32 Y CA -1.650 56.360 58.100 -0.150 0.000 1.163 32 Y CB 1.080 39.524 38.460 -0.027 0.000 1.207 32 Y HN 0.096 nan 8.280 nan 0.000 0.471 33 Q N 3.904 123.634 119.800 -0.116 0.000 2.288 33 Q HA 0.322 4.663 4.340 0.001 0.000 0.258 33 Q C -0.617 175.340 176.000 -0.072 0.000 0.957 33 Q CA -0.042 55.696 55.803 -0.109 0.000 0.919 33 Q CB 1.105 29.768 28.738 -0.126 0.000 1.185 33 Q HN 0.533 nan 8.270 nan 0.000 0.408 34 M N 1.094 120.644 119.600 -0.083 0.000 2.508 34 M HA 0.505 4.986 4.480 0.001 0.000 0.327 34 M C -0.330 175.915 176.300 -0.092 0.000 1.160 34 M CA -0.518 54.719 55.300 -0.105 0.000 0.980 34 M CB 1.989 34.506 32.600 -0.139 0.000 1.693 34 M HN 0.444 nan 8.290 nan 0.000 0.452 35 S N 0.668 116.264 115.700 -0.173 0.000 2.599 35 S HA 0.679 5.149 4.470 0.001 0.000 0.287 35 S C -1.752 172.631 174.600 -0.360 0.000 1.105 35 S CA -0.668 57.456 58.200 -0.126 0.000 0.899 35 S CB 1.577 64.858 63.200 0.135 0.000 1.100 35 S HN 0.602 nan 8.310 nan 0.000 0.482 36 W N 1.225 122.444 121.300 -0.135 0.000 2.520 36 W HA 0.687 5.347 4.660 0.001 0.000 0.323 36 W C -0.839 175.627 176.519 -0.088 0.000 1.062 36 W CA -0.474 56.845 57.345 -0.043 0.000 1.215 36 W CB 1.193 30.681 29.460 0.047 0.000 1.340 36 W HN 0.274 nan 8.180 nan 0.000 0.516 37 V N 4.220 124.328 119.914 0.323 0.000 2.709 37 V HA 0.583 4.703 4.120 0.001 0.000 0.308 37 V C -0.221 176.077 176.094 0.340 0.000 1.062 37 V CA -1.308 61.178 62.300 0.309 0.000 0.901 37 V CB 1.779 33.850 31.823 0.414 0.000 1.003 37 V HN 0.606 nan 8.190 nan 0.000 0.425 38 R N 3.287 123.867 120.500 0.132 0.000 2.854 38 R HA 0.848 5.188 4.340 0.001 0.000 0.271 38 R C -1.073 175.258 176.300 0.051 0.000 0.996 38 R CA -0.942 55.092 56.100 -0.109 0.000 0.961 38 R CB 2.379 32.238 30.300 -0.735 0.000 1.182 38 R HN 0.638 nan 8.270 nan 0.000 0.479 39 Q N 1.632 121.454 119.800 0.036 0.000 2.350 39 Q HA 0.431 4.771 4.340 0.001 0.000 0.255 39 Q C -1.457 174.575 176.000 0.054 0.000 0.951 39 Q CA -0.479 55.387 55.803 0.104 0.000 0.751 39 Q CB 2.135 31.014 28.738 0.236 0.000 1.296 39 Q HN 0.864 nan 8.270 nan 0.000 0.453 40 A N 4.589 127.437 122.820 0.047 0.000 2.425 40 A HA 0.507 4.827 4.320 0.001 0.000 0.242 40 A C -2.281 175.346 177.584 0.072 0.000 1.077 40 A CA -1.046 51.026 52.037 0.059 0.000 0.781 40 A CB -0.183 18.855 19.000 0.063 0.000 1.020 40 A HN 0.583 nan 8.150 nan 0.000 0.494 41 P HA 0.179 nan 4.420 nan 0.000 0.260 41 P C 0.983 178.329 177.300 0.078 0.000 1.185 41 P CA 2.023 65.173 63.100 0.083 0.000 0.763 41 P CB 0.329 32.090 31.700 0.101 0.000 0.776 42 G N 1.657 110.500 108.800 0.072 0.000 2.168 42 G HA2 -0.241 3.719 3.960 0.001 0.000 0.263 42 G HA3 -0.241 3.719 3.960 0.001 0.000 0.263 42 G C 0.342 175.275 174.900 0.056 0.000 0.977 42 G CA 0.203 45.340 45.100 0.062 0.000 0.659 42 G HN 0.485 nan 8.290 nan 0.000 0.533 43 K N 0.041 120.477 120.400 0.060 0.000 2.354 43 K HA 0.707 5.028 4.320 0.001 0.000 0.238 43 K C 0.982 177.616 176.600 0.057 0.000 1.068 43 K CA -0.046 56.275 56.287 0.056 0.000 0.925 43 K CB 0.492 33.026 32.500 0.058 0.000 1.286 43 K HN 0.314 nan 8.250 nan 0.000 0.500 44 G N 0.100 108.933 108.800 0.056 0.000 2.547 44 G HA2 0.439 4.400 3.960 0.001 0.000 0.291 44 G HA3 0.439 4.400 3.960 0.001 0.000 0.291 44 G C -0.340 174.607 174.900 0.078 0.000 1.211 44 G CA -0.728 44.406 45.100 0.056 0.000 0.950 44 G HN 0.291 nan 8.290 nan 0.000 0.504 45 L N 0.061 121.335 121.223 0.085 0.000 2.380 45 L HA 0.330 4.671 4.340 0.001 0.000 0.273 45 L C 0.456 177.418 176.870 0.154 0.000 1.138 45 L CA 0.040 54.959 54.840 0.132 0.000 0.832 45 L CB 1.022 43.159 42.059 0.130 0.000 1.124 45 L HN 0.546 nan 8.230 nan 0.000 0.454 46 E N 2.900 123.205 120.200 0.175 0.000 2.216 46 E HA 0.127 4.477 4.350 0.001 0.000 0.260 46 E C -1.416 175.340 176.600 0.260 0.000 0.880 46 E CA -0.806 55.708 56.400 0.190 0.000 0.765 46 E CB 1.140 30.912 29.700 0.119 0.000 1.174 46 E HN 0.477 nan 8.360 nan 0.000 0.417 47 W N 5.389 126.765 121.300 0.126 0.000 2.210 47 W HA 0.166 4.827 4.660 0.001 0.000 0.330 47 W C -0.274 176.336 176.519 0.151 0.000 1.334 47 W CA 0.048 57.478 57.345 0.142 0.000 1.227 47 W CB 0.974 30.500 29.460 0.109 0.000 1.178 47 W HN 0.393 nan 8.180 nan 0.000 0.560 48 V N 3.436 123.046 119.914 -0.507 0.000 2.854 48 V HA 0.205 4.325 4.120 0.001 0.000 0.236 48 V C 0.308 175.933 176.094 -0.782 0.000 1.157 48 V CA 1.085 63.188 62.300 -0.328 0.000 1.187 48 V CB 0.065 31.932 31.823 0.073 0.000 0.949 48 V HN 0.620 nan 8.190 nan 0.000 0.488 49 S N -1.220 113.729 115.700 -1.251 0.000 2.578 49 S HA 0.759 5.230 4.470 0.001 0.000 0.272 49 S C -0.595 173.623 174.600 -0.636 0.000 1.145 49 S CA -0.098 57.496 58.200 -1.010 0.000 0.835 49 S CB 1.768 64.751 63.200 -0.362 0.000 1.104 49 S HN 0.696 nan 8.310 nan 0.000 0.458 50 G N -0.218 108.465 108.800 -0.195 0.000 2.690 50 G HA2 0.768 4.728 3.960 0.001 0.000 0.293 50 G HA3 0.768 4.728 3.960 0.001 0.000 0.293 50 G C -1.924 172.991 174.900 0.025 0.000 1.399 50 G CA -0.816 44.361 45.100 0.128 0.000 0.890 50 G HN 1.088 nan 8.290 nan 0.000 0.485 51 I N 1.126 121.717 120.570 0.036 0.000 2.644 51 I HA 0.456 4.627 4.170 0.001 0.000 0.291 51 I C 0.263 176.374 176.117 -0.010 0.000 1.180 51 I CA -1.103 60.207 61.300 0.016 0.000 1.040 51 I CB 2.031 40.053 38.000 0.036 0.000 1.255 51 I HN 0.624 nan 8.210 nan 0.000 0.422 52 V N 3.648 123.555 119.914 -0.011 0.000 3.237 52 V HA 0.190 4.311 4.120 0.001 0.000 0.305 52 V C 1.337 177.388 176.094 -0.071 0.000 1.096 52 V CA 0.737 63.011 62.300 -0.045 0.000 1.130 52 V CB 1.085 32.888 31.823 -0.033 0.000 1.048 52 V HN 0.999 nan 8.190 nan 0.000 0.484 53 S N 1.354 116.996 115.700 -0.097 0.000 2.380 53 S HA -0.226 4.244 4.470 0.001 0.000 0.229 53 S C 1.669 176.209 174.600 -0.100 0.000 1.043 53 S CA 1.756 59.880 58.200 -0.126 0.000 1.038 53 S CB -1.203 61.932 63.200 -0.107 0.000 0.872 53 S HN 1.706 nan 8.310 nan 0.000 0.456 54 S N 0.771 116.440 115.700 -0.053 0.000 2.575 54 S HA 0.521 4.992 4.470 0.001 0.000 0.215 54 S C 1.145 175.747 174.600 0.004 0.000 0.966 54 S CA 0.083 58.270 58.200 -0.021 0.000 0.911 54 S CB -0.803 62.389 63.200 -0.013 0.000 0.780 54 S HN 1.558 nan 8.310 nan 0.000 0.514 55 G N 0.226 109.029 108.800 0.005 0.000 2.760 55 G HA2 0.307 4.268 3.960 0.001 0.000 0.246 55 G HA3 0.307 4.268 3.960 0.001 0.000 0.246 55 G C 0.681 175.608 174.900 0.045 0.000 1.359 55 G CA -0.123 45.001 45.100 0.039 0.000 0.861 55 G HN 1.650 nan 8.290 nan 0.000 0.541 56 G N -1.143 107.697 108.800 0.067 0.000 4.039 56 G HA2 -0.063 3.897 3.960 0.001 0.000 0.220 56 G HA3 -0.063 3.897 3.960 0.001 0.000 0.220 56 G C 1.336 176.281 174.900 0.076 0.000 1.391 56 G CA 1.766 46.907 45.100 0.070 0.000 0.920 56 G HN 2.495 nan 8.290 nan 0.000 0.599 57 S N 2.254 117.989 115.700 0.059 0.000 2.422 57 S HA 0.599 5.070 4.470 0.001 0.000 0.283 57 S C 0.434 175.071 174.600 0.061 0.000 1.163 57 S CA 0.993 59.230 58.200 0.062 0.000 1.054 57 S CB 0.205 63.432 63.200 0.045 0.000 0.967 57 S HN 1.513 nan 8.310 nan 0.000 0.499 58 T N 1.771 116.373 114.554 0.080 0.000 2.907 58 T HA 0.912 5.263 4.350 0.001 0.000 0.290 58 T C -0.571 174.142 174.700 0.021 0.000 1.066 58 T CA -0.769 61.343 62.100 0.020 0.000 1.012 58 T CB 1.627 70.515 68.868 0.033 0.000 1.184 58 T HN 0.981 nan 8.240 nan 0.000 0.522 59 A N 0.532 123.267 122.820 -0.141 0.000 2.594 59 A HA 0.768 5.089 4.320 0.001 0.000 0.295 59 A C -2.139 175.293 177.584 -0.253 0.000 1.071 59 A CA -0.979 51.087 52.037 0.049 0.000 0.685 59 A CB 1.152 20.326 19.000 0.290 0.000 1.285 59 A HN 0.819 nan 8.150 nan 0.000 0.405 60 Y N -0.027 120.449 120.300 0.292 0.000 2.534 60 Y HA 0.633 5.183 4.550 0.001 0.000 0.345 60 Y C 0.604 176.660 175.900 0.259 0.000 1.031 60 Y CA -0.226 57.948 58.100 0.124 0.000 1.022 60 Y CB 2.210 40.711 38.460 0.068 0.000 1.292 60 Y HN 1.036 nan 8.280 nan 0.000 0.459 61 A N 1.255 124.259 122.820 0.306 0.000 2.445 61 A HA 0.135 4.456 4.320 0.001 0.000 0.242 61 A C 0.712 178.400 177.584 0.173 0.000 1.075 61 A CA -0.188 52.033 52.037 0.307 0.000 0.777 61 A CB 0.134 19.269 19.000 0.225 0.000 1.013 61 A HN 0.886 nan 8.150 nan 0.000 0.493 62 D N 1.259 121.743 120.400 0.140 0.000 2.190 62 D HA -0.164 4.476 4.640 0.001 0.000 0.200 62 D C 2.242 178.547 176.300 0.010 0.000 0.992 62 D CA 2.037 56.080 54.000 0.071 0.000 0.854 62 D CB -0.248 40.589 40.800 0.061 0.000 0.936 62 D HN 0.694 nan 8.370 nan 0.000 0.462 63 S N -0.159 115.542 115.700 0.001 0.000 2.474 63 S HA -0.099 4.372 4.470 0.001 0.000 0.235 63 S C 1.791 176.285 174.600 -0.177 0.000 0.997 63 S CA 1.087 59.253 58.200 -0.056 0.000 0.949 63 S CB -0.147 63.035 63.200 -0.029 0.000 0.766 63 S HN 0.260 nan 8.310 nan 0.000 0.517 64 V N -3.418 116.356 119.914 -0.233 0.000 3.398 64 V HA 0.490 4.610 4.120 0.001 0.000 0.298 64 V C 0.177 176.074 176.094 -0.328 0.000 1.496 64 V CA -0.684 61.302 62.300 -0.522 0.000 1.044 64 V CB -0.599 30.645 31.823 -0.965 0.000 0.880 64 V HN 0.169 nan 8.190 nan 0.000 0.443 65 K N 1.444 121.749 120.400 -0.159 0.000 2.448 65 K HA 0.479 4.799 4.320 0.001 0.000 0.278 65 K C 1.371 177.873 176.600 -0.163 0.000 1.009 65 K CA 1.486 57.677 56.287 -0.160 0.000 0.995 65 K CB 0.482 32.962 32.500 -0.034 0.000 0.917 65 K HN 0.772 nan 8.250 nan 0.000 0.481 66 G N 3.254 111.934 108.800 -0.199 0.000 2.253 66 G HA2 -0.310 3.650 3.960 0.001 0.000 0.251 66 G HA3 -0.310 3.650 3.960 0.001 0.000 0.251 66 G C 0.885 175.738 174.900 -0.079 0.000 0.998 66 G CA 0.530 45.559 45.100 -0.119 0.000 0.621 66 G HN 0.675 nan 8.290 nan 0.000 0.524 67 R N -1.414 119.047 120.500 -0.066 0.000 2.276 67 R HA 0.392 4.732 4.340 0.001 0.000 0.195 67 R C 0.195 176.674 176.300 0.299 0.000 0.908 67 R CA 0.133 56.286 56.100 0.087 0.000 1.083 67 R CB 0.385 30.743 30.300 0.097 0.000 1.182 67 R HN 0.240 nan 8.270 nan 0.000 0.608 68 F N 1.026 120.895 119.950 -0.135 0.000 2.425 68 F HA 0.426 4.954 4.527 0.001 0.000 0.331 68 F C 0.236 175.969 175.800 -0.111 0.000 1.085 68 F CA -1.058 56.890 58.000 -0.087 0.000 1.028 68 F CB 1.885 40.892 39.000 0.012 0.000 1.177 68 F HN -0.294 nan 8.300 nan 0.000 0.487 69 T N 4.102 118.761 114.554 0.175 0.000 2.881 69 T HA 0.465 4.815 4.350 0.001 0.000 0.291 69 T C -0.532 174.338 174.700 0.283 0.000 0.990 69 T CA -0.401 61.842 62.100 0.239 0.000 0.976 69 T CB 1.417 70.351 68.868 0.109 0.000 0.970 69 T HN 0.492 nan 8.240 nan 0.000 0.438 70 I N 3.650 124.470 120.570 0.417 0.000 2.428 70 I HA 0.675 4.845 4.170 0.001 0.000 0.296 70 I C 0.007 176.292 176.117 0.279 0.000 0.985 70 I CA 0.137 61.625 61.300 0.313 0.000 1.260 70 I CB 0.727 38.872 38.000 0.242 0.000 1.389 70 I HN 0.827 nan 8.210 nan 0.000 0.484 71 S N 6.911 122.802 115.700 0.318 0.000 2.656 71 S HA 0.758 5.228 4.470 0.001 0.000 0.273 71 S C -0.992 173.833 174.600 0.376 0.000 1.168 71 S CA -1.057 57.323 58.200 0.299 0.000 0.817 71 S CB 2.125 65.480 63.200 0.258 0.000 1.146 71 S HN 0.906 nan 8.310 nan 0.000 0.475 72 R N -0.346 120.358 120.500 0.340 0.000 2.734 72 R HA 0.715 5.056 4.340 0.001 0.000 0.271 72 R C -2.493 174.000 176.300 0.321 0.000 1.021 72 R CA -0.764 55.527 56.100 0.318 0.000 0.893 72 R CB 1.426 31.878 30.300 0.253 0.000 1.244 72 R HN 0.779 nan 8.270 nan 0.000 0.464 73 D N 1.436 122.016 120.400 0.300 0.000 2.736 73 D HA 0.159 4.799 4.640 0.001 0.000 0.243 73 D C -0.672 175.750 176.300 0.203 0.000 1.304 73 D CA -0.709 53.430 54.000 0.232 0.000 0.934 73 D CB 1.483 42.412 40.800 0.214 0.000 1.382 73 D HN 0.525 nan 8.370 nan 0.000 0.571 74 N N 0.903 119.726 118.700 0.206 0.000 2.381 74 N HA -0.143 4.598 4.740 0.001 0.000 0.182 74 N C 1.749 177.323 175.510 0.108 0.000 1.025 74 N CA 1.145 54.337 53.050 0.236 0.000 0.888 74 N CB -0.033 38.550 38.487 0.161 0.000 0.965 74 N HN 0.639 nan 8.380 nan 0.000 0.438 75 S N 0.426 116.166 115.700 0.067 0.000 2.423 75 S HA 0.005 4.475 4.470 0.001 0.000 0.231 75 S C 1.360 175.954 174.600 -0.010 0.000 1.014 75 S CA 0.725 58.940 58.200 0.025 0.000 0.965 75 S CB -0.029 63.188 63.200 0.029 0.000 0.785 75 S HN 0.237 nan 8.310 nan 0.000 0.495 76 K N 0.969 121.356 120.400 -0.020 0.000 2.373 76 K HA 0.301 4.622 4.320 0.001 0.000 0.202 76 K C -0.229 176.246 176.600 -0.209 0.000 1.025 76 K CA -0.164 56.078 56.287 -0.075 0.000 1.115 76 K CB -0.091 32.396 32.500 -0.021 0.000 0.858 76 K HN 0.366 nan 8.250 nan 0.000 0.525 77 N N 1.967 120.503 118.700 -0.274 0.000 2.714 77 N HA -0.143 4.597 4.740 0.001 0.000 0.252 77 N C -1.173 173.662 175.510 -1.124 0.000 1.014 77 N CA 0.625 53.239 53.050 -0.727 0.000 0.735 77 N CB -0.651 37.489 38.487 -0.577 0.000 0.924 77 N HN 0.153 nan 8.380 nan 0.000 0.540 78 T N 0.758 114.833 114.554 -0.798 0.000 2.861 78 T HA 0.561 4.911 4.350 0.001 0.000 0.287 78 T C -0.369 174.037 174.700 -0.491 0.000 1.003 78 T CA -0.586 61.103 62.100 -0.684 0.000 0.977 78 T CB 2.593 71.138 68.868 -0.539 0.000 0.996 78 T HN 0.175 nan 8.240 nan 0.000 0.448 79 L N 2.993 123.989 121.223 -0.378 0.000 2.331 79 L HA 0.736 5.077 4.340 0.001 0.000 0.275 79 L C -1.726 175.013 176.870 -0.219 0.000 1.022 79 L CA -0.520 54.275 54.840 -0.075 0.000 0.812 79 L CB 0.879 42.974 42.059 0.060 0.000 1.257 79 L HN 0.620 nan 8.230 nan 0.000 0.435 80 Y N 3.976 124.512 120.300 0.392 0.000 2.562 80 Y HA 0.704 5.254 4.550 0.001 0.000 0.343 80 Y C -0.925 175.138 175.900 0.272 0.000 1.025 80 Y CA -0.934 57.350 58.100 0.306 0.000 1.082 80 Y CB 1.851 40.384 38.460 0.121 0.000 1.264 80 Y HN 0.463 nan 8.280 nan 0.000 0.478 81 L N 2.463 123.676 121.223 -0.018 0.000 2.406 81 L HA 0.479 4.820 4.340 0.001 0.000 0.270 81 L C -1.060 175.594 176.870 -0.359 0.000 0.982 81 L CA -0.759 53.845 54.840 -0.393 0.000 0.843 81 L CB 1.532 42.843 42.059 -1.246 0.000 1.225 81 L HN 0.664 nan 8.230 nan 0.000 0.412 82 Q N 4.946 124.621 119.800 -0.209 0.000 2.314 82 Q HA 0.522 4.863 4.340 0.001 0.000 0.257 82 Q C -1.279 174.500 176.000 -0.368 0.000 0.975 82 Q CA 0.447 56.108 55.803 -0.237 0.000 0.933 82 Q CB 0.817 29.484 28.738 -0.117 0.000 1.195 82 Q HN 0.658 nan 8.270 nan 0.000 0.426 83 M N 4.222 123.507 119.600 -0.524 0.000 2.072 83 M HA 0.447 4.928 4.480 0.001 0.000 0.331 83 M C -0.737 175.395 176.300 -0.280 0.000 1.004 83 M CA -0.661 54.199 55.300 -0.732 0.000 0.952 83 M CB 1.152 33.056 32.600 -1.161 0.000 1.511 83 M HN 0.473 nan 8.290 nan 0.000 0.422 84 N N 0.589 119.260 118.700 -0.049 0.000 2.483 84 N HA 0.411 5.152 4.740 0.001 0.000 0.285 84 N C -0.216 175.350 175.510 0.093 0.000 1.210 84 N CA -0.426 52.631 53.050 0.010 0.000 0.931 84 N CB 1.640 40.133 38.487 0.010 0.000 1.220 84 N HN 0.650 nan 8.380 nan 0.000 0.542 85 S N -0.341 115.389 115.700 0.050 0.000 3.550 85 S HA -0.190 4.281 4.470 0.001 0.000 0.372 85 S C 0.236 174.892 174.600 0.092 0.000 0.966 85 S CA 0.143 58.377 58.200 0.057 0.000 1.229 85 S CB -1.672 61.556 63.200 0.047 0.000 0.917 85 S HN 0.390 nan 8.310 nan 0.000 0.496 86 L N 0.905 122.179 121.223 0.084 0.000 2.485 86 L HA 0.234 4.575 4.340 0.001 0.000 0.275 86 L C 1.089 178.015 176.870 0.093 0.000 1.207 86 L CA 0.565 55.474 54.840 0.115 0.000 0.855 86 L CB 0.350 42.445 42.059 0.060 0.000 1.114 86 L HN 0.347 nan 8.230 nan 0.000 0.485 87 R N 1.495 122.062 120.500 0.113 0.000 2.832 87 R HA 0.479 4.820 4.340 0.001 0.000 0.271 87 R C 0.740 177.099 176.300 0.098 0.000 0.996 87 R CA -0.338 55.814 56.100 0.086 0.000 0.977 87 R CB 1.446 31.788 30.300 0.071 0.000 1.168 87 R HN 0.719 nan 8.270 nan 0.000 0.482 88 A N 1.559 124.430 122.820 0.084 0.000 1.948 88 A HA -0.224 4.096 4.320 0.001 0.000 0.220 88 A C 1.387 179.033 177.584 0.103 0.000 1.177 88 A CA 1.777 53.870 52.037 0.094 0.000 0.636 88 A CB -0.435 18.612 19.000 0.079 0.000 0.815 88 A HN 0.826 nan 8.150 nan 0.000 0.449 89 E N 0.847 121.101 120.200 0.090 0.000 2.396 89 E HA -0.120 4.230 4.350 0.001 0.000 0.200 89 E C 0.691 177.363 176.600 0.120 0.000 1.023 89 E CA 1.094 57.548 56.400 0.089 0.000 0.857 89 E CB -0.204 29.535 29.700 0.064 0.000 0.775 89 E HN 0.597 nan 8.360 nan 0.000 0.525 90 D N 0.257 120.756 120.400 0.165 0.000 2.340 90 D HA -0.012 4.628 4.640 0.001 0.000 0.220 90 D C -0.095 176.393 176.300 0.314 0.000 1.039 90 D CA 0.375 54.540 54.000 0.274 0.000 0.866 90 D CB 0.043 41.065 40.800 0.369 0.000 0.913 90 D HN 0.041 nan 8.370 nan 0.000 0.523 91 T N 1.496 116.176 114.554 0.211 0.000 2.817 91 T HA 0.445 4.796 4.350 0.001 0.000 0.295 91 T C 0.228 175.036 174.700 0.179 0.000 0.958 91 T CA 0.007 62.225 62.100 0.196 0.000 1.157 91 T CB 0.952 69.909 68.868 0.149 0.000 0.898 91 T HN 0.161 nan 8.240 nan 0.000 0.536 92 A N 3.054 126.003 122.820 0.215 0.000 2.522 92 A HA 0.564 4.885 4.320 0.001 0.000 0.291 92 A C -1.010 176.656 177.584 0.137 0.000 1.039 92 A CA -0.828 51.262 52.037 0.089 0.000 0.643 92 A CB 0.654 19.584 19.000 -0.117 0.000 1.310 92 A HN 0.556 nan 8.150 nan 0.000 0.436 93 V N 1.076 121.002 119.914 0.020 0.000 2.530 93 V HA 0.331 4.451 4.120 0.001 0.000 0.282 93 V C -0.862 175.171 176.094 -0.103 0.000 1.048 93 V CA 0.404 62.684 62.300 -0.035 0.000 0.997 93 V CB 0.303 32.024 31.823 -0.170 0.000 0.987 93 V HN 0.644 nan 8.190 nan 0.000 0.477 94 Y N 4.299 124.552 120.300 -0.079 0.000 2.331 94 Y HA 0.525 5.075 4.550 0.001 0.000 0.338 94 Y C -0.291 175.700 175.900 0.152 0.000 0.976 94 Y CA -0.461 57.705 58.100 0.109 0.000 1.137 94 Y CB 1.271 39.787 38.460 0.095 0.000 1.172 94 Y HN 0.530 nan 8.280 nan 0.000 0.478 95 Y N 1.979 122.558 120.300 0.466 0.000 2.361 95 Y HA 0.404 4.954 4.550 0.001 0.000 0.332 95 Y C 0.207 176.217 175.900 0.184 0.000 1.101 95 Y CA -0.953 57.370 58.100 0.371 0.000 1.137 95 Y CB 1.226 39.958 38.460 0.452 0.000 1.207 95 Y HN 0.595 nan 8.280 nan 0.000 0.463 96 c N 3.283 121.881 118.600 -0.004 0.000 2.388 96 c HA 0.930 5.500 4.570 0.001 0.000 0.362 96 c C -0.112 173.753 174.090 -0.375 0.000 1.266 96 c CA -0.200 55.772 56.329 -0.594 0.000 2.028 96 c CB -1.268 40.763 42.510 -0.798 0.000 2.440 96 c HN 0.897 nan 8.230 nan 0.000 0.547 97 A N 4.086 126.580 122.820 -0.543 0.000 2.574 97 A HA 0.923 5.243 4.320 0.001 0.000 0.297 97 A C -0.441 176.877 177.584 -0.443 0.000 1.062 97 A CA 0.109 51.724 52.037 -0.704 0.000 0.686 97 A CB 1.289 19.363 19.000 -1.542 0.000 1.285 97 A HN 1.751 nan 8.150 nan 0.000 0.403 98 G N 0.027 108.633 108.800 -0.323 0.000 2.642 98 G HA2 0.710 4.670 3.960 0.001 0.000 0.293 98 G HA3 0.710 4.670 3.960 0.001 0.000 0.293 98 G C -1.250 173.641 174.900 -0.016 0.000 1.341 98 G CA -0.352 44.703 45.100 -0.074 0.000 0.916 98 G HN 1.032 nan 8.290 nan 0.000 0.474 99 E N 0.432 120.600 120.200 -0.053 0.000 2.314 99 E HA 0.394 4.745 4.350 0.001 0.000 0.272 99 E C -0.031 176.184 176.600 -0.642 0.000 0.884 99 E CA -0.913 55.336 56.400 -0.252 0.000 0.753 99 E CB 2.350 31.972 29.700 -0.130 0.000 1.213 99 E HN 0.340 nan 8.360 nan 0.000 0.432 100 L N 2.825 123.426 121.223 -1.037 0.000 2.023 100 L HA 0.153 4.494 4.340 0.001 0.000 0.205 100 L C 0.311 176.845 176.870 -0.560 0.000 1.073 100 L CA 1.484 55.682 54.840 -1.071 0.000 0.745 100 L CB -0.086 41.406 42.059 -0.944 0.000 0.900 100 L HN 0.614 nan 8.230 nan 0.000 0.435 101 L N 1.114 122.043 121.223 -0.491 0.000 2.325 101 L HA 0.371 4.711 4.340 0.001 0.000 0.279 101 L C -2.071 174.648 176.870 -0.253 0.000 1.054 101 L CA -2.208 52.442 54.840 -0.316 0.000 0.804 101 L CB 0.573 42.482 42.059 -0.249 0.000 1.200 101 L HN -0.035 nan 8.230 nan 0.000 0.436 102 P HA -0.021 nan 4.420 nan 0.000 0.265 102 P C -0.855 176.146 177.300 -0.498 0.000 1.193 102 P CA 0.292 63.017 63.100 -0.625 0.000 0.765 102 P CB 0.078 31.150 31.700 -1.047 0.000 0.823 103 Y N -0.419 119.875 120.300 -0.010 0.000 4.841 103 Y HA -0.275 4.276 4.550 0.001 0.000 0.242 103 Y C 1.205 177.118 175.900 0.022 0.000 1.002 103 Y CA 0.430 58.517 58.100 -0.021 0.000 2.011 103 Y CB -3.502 34.936 38.460 -0.036 0.000 1.554 103 Y HN 0.410 nan 8.280 nan 0.000 0.618 104 Y N 0.841 121.141 120.300 -0.000 0.000 2.286 104 Y HA 0.373 4.924 4.550 0.001 0.000 0.293 104 Y C 1.685 177.584 175.900 -0.001 0.000 1.124 104 Y CA 1.789 59.880 58.100 -0.016 0.000 1.178 104 Y CB 0.288 38.705 38.460 -0.071 0.000 1.010 104 Y HN 0.426 nan 8.280 nan 0.000 0.536 105 G N 1.285 110.186 108.800 0.168 0.000 3.225 105 G HA2 -0.104 3.857 3.960 0.001 0.000 0.686 105 G HA3 -0.104 3.857 3.960 0.001 0.000 0.686 105 G C -0.585 174.433 174.900 0.196 0.000 1.105 105 G CA -0.435 44.743 45.100 0.130 0.000 0.831 105 G HN 0.268 nan 8.290 nan 0.000 0.578 106 M N 1.809 121.482 119.600 0.122 0.000 2.239 106 M HA 0.427 4.908 4.480 0.001 0.000 0.348 106 M C 0.433 176.848 176.300 0.193 0.000 1.239 106 M CA 0.323 55.628 55.300 0.008 0.000 1.114 106 M CB 0.720 33.132 32.600 -0.314 0.000 1.641 106 M HN 0.702 nan 8.290 nan 0.000 0.453 107 D N 1.320 121.802 120.400 0.137 0.000 2.520 107 D HA 0.251 4.892 4.640 0.001 0.000 0.223 107 D C -0.494 175.924 176.300 0.197 0.000 1.186 107 D CA -0.100 54.058 54.000 0.263 0.000 0.821 107 D CB 0.197 41.135 40.800 0.230 0.000 1.072 107 D HN 0.360 nan 8.370 nan 0.000 0.518 108 V N 1.066 120.986 119.914 0.009 0.000 2.448 108 V HA 0.530 4.650 4.120 0.001 0.000 0.295 108 V C -1.199 174.823 176.094 -0.121 0.000 1.025 108 V CA -0.608 61.644 62.300 -0.079 0.000 0.859 108 V CB 1.435 33.016 31.823 -0.404 0.000 0.988 108 V HN 0.042 nan 8.190 nan 0.000 0.431 109 W N 2.116 123.374 121.300 -0.070 0.000 2.915 109 W HA 0.731 5.391 4.660 0.001 0.000 0.337 109 W C 0.602 177.136 176.519 0.025 0.000 1.102 109 W CA -0.362 56.966 57.345 -0.028 0.000 1.224 109 W CB 2.016 31.437 29.460 -0.065 0.000 1.416 109 W HN 0.781 nan 8.180 nan 0.000 0.503 110 G N 0.503 109.487 108.800 0.305 0.000 2.508 110 G HA2 0.302 4.263 3.960 0.001 0.000 0.278 110 G HA3 0.302 4.263 3.960 0.001 0.000 0.278 110 G C 0.344 175.476 174.900 0.387 0.000 1.389 110 G CA -0.380 44.881 45.100 0.268 0.000 1.050 110 G HN 0.612 nan 8.290 nan 0.000 0.522 111 Q N -1.502 118.464 119.800 0.277 0.000 2.356 111 Q HA 0.423 4.763 4.340 0.001 0.000 0.205 111 Q C 0.868 176.973 176.000 0.174 0.000 0.901 111 Q CA 0.234 56.188 55.803 0.251 0.000 0.938 111 Q CB 0.464 29.284 28.738 0.136 0.000 1.081 111 Q HN 1.371 nan 8.270 nan 0.000 0.517 112 G N 0.453 109.300 108.800 0.077 0.000 2.692 112 G HA2 -0.140 3.821 3.960 0.001 0.000 0.686 112 G HA3 -0.140 3.821 3.960 0.001 0.000 0.686 112 G C -0.926 173.939 174.900 -0.059 0.000 1.243 112 G CA -0.232 44.724 45.100 -0.240 0.000 0.782 112 G HN 0.192 nan 8.290 nan 0.000 0.625 113 T N 0.644 115.190 114.554 -0.014 0.000 2.886 113 T HA 0.721 5.072 4.350 0.001 0.000 0.292 113 T C 0.383 175.096 174.700 0.021 0.000 1.012 113 T CA 0.425 62.533 62.100 0.013 0.000 0.982 113 T CB 1.202 70.094 68.868 0.038 0.000 1.018 113 T HN 1.007 nan 8.240 nan 0.000 0.451 114 T N 3.708 118.256 114.554 -0.010 0.000 2.856 114 T HA 0.549 4.900 4.350 0.001 0.000 0.292 114 T C -0.373 174.328 174.700 0.001 0.000 0.980 114 T CA -0.468 61.637 62.100 0.008 0.000 1.091 114 T CB 0.976 69.826 68.868 -0.030 0.000 0.936 114 T HN 0.450 nan 8.240 nan 0.000 0.503 115 V N 3.667 123.621 119.914 0.067 0.000 2.487 115 V HA 0.491 4.612 4.120 0.001 0.000 0.298 115 V C -0.022 176.105 176.094 0.055 0.000 1.028 115 V CA -0.735 61.571 62.300 0.010 0.000 0.860 115 V CB 2.069 33.852 31.823 -0.067 0.000 0.991 115 V HN 1.001 nan 8.190 nan 0.000 0.427 116 T N 4.238 118.798 114.554 0.011 0.000 2.809 116 T HA 0.524 4.875 4.350 0.001 0.000 0.284 116 T C -0.485 174.256 174.700 0.068 0.000 0.992 116 T CA -0.414 61.714 62.100 0.046 0.000 0.957 116 T CB 1.607 70.461 68.868 -0.023 0.000 0.942 116 T HN 0.311 nan 8.240 nan 0.000 0.439 117 V N 3.189 123.166 119.914 0.106 0.000 2.313 117 V HA 0.736 4.856 4.120 0.001 0.000 0.278 117 V C 0.028 176.201 176.094 0.131 0.000 1.017 117 V CA -0.404 61.956 62.300 0.100 0.000 0.823 117 V CB 0.968 32.849 31.823 0.096 0.000 1.010 117 V HN 0.911 nan 8.190 nan 0.000 0.443 118 S N 2.465 118.252 115.700 0.144 0.000 2.550 118 S HA 0.388 4.858 4.470 0.001 0.000 0.270 118 S C 0.904 175.577 174.600 0.122 0.000 1.145 118 S CA 0.144 58.441 58.200 0.162 0.000 0.852 118 S CB 2.224 65.605 63.200 0.301 0.000 1.119 118 S HN 0.873 nan 8.310 nan 0.000 0.465 119 S N 2.231 117.977 115.700 0.076 0.000 2.522 119 S HA 0.308 4.779 4.470 0.001 0.000 0.227 119 S C 0.930 175.550 174.600 0.035 0.000 0.986 119 S CA 0.338 58.567 58.200 0.048 0.000 0.929 119 S CB -0.417 62.797 63.200 0.024 0.000 0.769 119 S HN 1.122 nan 8.310 nan 0.000 0.529 120 A N 1.829 124.658 122.820 0.014 0.000 2.498 120 A HA 0.535 4.856 4.320 0.001 0.000 0.239 120 A C 0.512 178.144 177.584 0.080 0.000 1.068 120 A CA -0.333 51.660 52.037 -0.072 0.000 0.766 120 A CB 0.077 18.821 19.000 -0.427 0.000 1.003 120 A HN 0.388 nan 8.150 nan 0.000 0.497 121 S N 0.483 116.216 115.700 0.054 0.000 2.584 121 S HA 0.368 4.838 4.470 0.001 0.000 0.273 121 S C 0.684 175.443 174.600 0.264 0.000 1.311 121 S CA -0.238 58.042 58.200 0.132 0.000 1.034 121 S CB 1.058 64.303 63.200 0.074 0.000 0.939 121 S HN 0.897 nan 8.310 nan 0.000 0.513 122 T N 1.842 116.563 114.554 0.279 0.000 2.903 122 T HA 0.197 4.548 4.350 0.001 0.000 0.314 122 T C -0.358 174.521 174.700 0.298 0.000 1.078 122 T CA 0.108 62.418 62.100 0.350 0.000 1.114 122 T CB 0.059 69.057 68.868 0.217 0.000 0.987 122 T HN 0.524 nan 8.240 nan 0.000 0.548 123 K N 2.190 122.808 120.400 0.363 0.000 2.535 123 K HA 0.522 4.842 4.320 0.001 0.000 0.250 123 K C -0.090 176.653 176.600 0.239 0.000 0.948 123 K CA -0.772 55.663 56.287 0.248 0.000 0.796 123 K CB 1.391 34.010 32.500 0.198 0.000 1.216 123 K HN 0.792 nan 8.250 nan 0.000 0.432 124 G N 3.931 112.839 108.800 0.180 0.000 2.444 124 G HA2 0.344 4.305 3.960 0.001 0.000 0.268 124 G HA3 0.344 4.305 3.960 0.001 0.000 0.268 124 G C -2.456 172.463 174.900 0.032 0.000 1.203 124 G CA -0.975 44.199 45.100 0.122 0.000 0.835 124 G HN 0.386 nan 8.290 nan 0.000 0.543 125 P HA 0.247 nan 4.420 nan 0.000 0.281 125 P C -0.346 176.908 177.300 -0.078 0.000 1.249 125 P CA -0.417 62.677 63.100 -0.010 0.000 0.810 125 P CB 1.462 33.113 31.700 -0.081 0.000 1.008 126 S N 0.455 116.092 115.700 -0.105 0.000 2.537 126 S HA 0.348 4.818 4.470 0.001 0.000 0.275 126 S C 0.076 174.365 174.600 -0.519 0.000 1.272 126 S CA -0.558 57.439 58.200 -0.338 0.000 1.050 126 S CB 0.542 63.531 63.200 -0.351 0.000 0.961 126 S HN 0.204 nan 8.310 nan 0.000 0.496 127 V N 4.353 123.886 119.914 -0.636 0.000 2.417 127 V HA 0.559 4.679 4.120 0.001 0.000 0.291 127 V C -1.031 174.674 176.094 -0.649 0.000 1.024 127 V CA -0.527 61.491 62.300 -0.471 0.000 0.861 127 V CB 0.651 32.316 31.823 -0.264 0.000 0.985 127 V HN 0.733 nan 8.190 nan 0.000 0.436 128 F N 5.571 125.529 119.950 0.014 0.000 2.551 128 F HA 0.658 5.186 4.527 0.001 0.000 0.316 128 F C -2.312 173.512 175.800 0.039 0.000 1.089 128 F CA -2.780 55.234 58.000 0.024 0.000 0.915 128 F CB 2.198 41.213 39.000 0.025 0.000 1.186 128 F HN 0.282 nan 8.300 nan 0.000 0.456 129 P HA 0.300 nan 4.420 nan 0.000 0.278 129 P C -0.965 176.436 177.300 0.169 0.000 1.238 129 P CA -0.256 62.954 63.100 0.184 0.000 0.794 129 P CB 1.259 33.053 31.700 0.157 0.000 0.955 130 L N 1.925 123.243 121.223 0.160 0.000 2.335 130 L HA 0.471 4.811 4.340 0.001 0.000 0.268 130 L C 0.790 177.711 176.870 0.084 0.000 1.037 130 L CA -0.913 53.990 54.840 0.105 0.000 0.895 130 L CB 0.751 42.866 42.059 0.094 0.000 1.266 130 L HN 0.365 nan 8.230 nan 0.000 0.439 131 A N 5.369 128.229 122.820 0.067 0.000 2.477 131 A HA 0.443 4.763 4.320 0.001 0.000 0.246 131 A C -2.102 175.496 177.584 0.023 0.000 1.078 131 A CA -0.904 51.167 52.037 0.055 0.000 0.770 131 A CB -0.386 18.644 19.000 0.050 0.000 1.011 131 A HN 0.406 nan 8.150 nan 0.000 0.494 132 P HA 0.092 nan 4.420 nan 0.000 0.267 132 P C 0.134 177.431 177.300 -0.004 0.000 1.205 132 P CA 0.210 63.299 63.100 -0.019 0.000 0.765 132 P CB 1.167 32.845 31.700 -0.037 0.000 0.828 133 S N 1.907 117.601 115.700 -0.010 0.000 2.566 133 S HA 0.368 4.838 4.470 0.001 0.000 0.277 133 S C 1.379 175.977 174.600 -0.004 0.000 1.150 133 S CA 0.314 58.511 58.200 -0.005 0.000 1.032 133 S CB 0.310 63.505 63.200 -0.008 0.000 1.157 133 S HN 0.552 nan 8.310 nan 0.000 0.507 134 S N -0.326 115.372 115.700 -0.003 0.000 2.741 134 S HA 0.295 4.766 4.470 0.001 0.000 0.245 134 S C 1.296 175.894 174.600 -0.003 0.000 1.083 134 S CA -0.407 57.792 58.200 -0.001 0.000 0.873 134 S CB -0.383 62.818 63.200 0.001 0.000 0.814 134 S HN 0.600 nan 8.310 nan 0.000 0.476 135 K N 1.884 122.281 120.400 -0.005 0.000 2.296 135 K HA 0.272 4.592 4.320 0.001 0.000 0.200 135 K C 1.371 177.967 176.600 -0.007 0.000 1.048 135 K CA 1.018 57.302 56.287 -0.005 0.000 0.966 135 K CB -0.060 32.437 32.500 -0.006 0.000 0.754 135 K HN 0.267 nan 8.250 nan 0.000 0.466 136 S N 0.579 116.273 115.700 -0.010 0.000 2.593 136 S HA -0.030 4.440 4.470 0.001 0.000 0.217 136 S C 0.905 175.496 174.600 -0.014 0.000 0.966 136 S CA 0.692 58.884 58.200 -0.013 0.000 0.914 136 S CB 0.183 63.373 63.200 -0.018 0.000 0.776 136 S HN 0.400 nan 8.310 nan 0.000 0.523 137 T N -0.222 114.326 114.554 -0.010 0.000 3.221 137 T HA 0.268 4.619 4.350 0.001 0.000 0.246 137 T C 1.087 175.785 174.700 -0.005 0.000 0.952 137 T CA -0.273 61.822 62.100 -0.008 0.000 0.994 137 T CB 0.119 68.984 68.868 -0.005 0.000 1.127 137 T HN 0.183 nan 8.240 nan 0.000 0.549 138 S N 0.363 116.060 115.700 -0.005 0.000 2.421 138 S HA 0.335 4.806 4.470 0.001 0.000 0.224 138 S C 1.380 175.978 174.600 -0.003 0.000 1.035 138 S CA -0.026 58.172 58.200 -0.003 0.000 0.953 138 S CB -0.321 62.877 63.200 -0.003 0.000 0.810 138 S HN 0.747 nan 8.310 nan 0.000 0.497 139 G N 0.123 108.920 108.800 -0.005 0.000 2.531 139 G HA2 0.495 4.455 3.960 0.001 0.000 0.313 139 G HA3 0.495 4.455 3.960 0.001 0.000 0.313 139 G C 0.701 175.597 174.900 -0.006 0.000 1.238 139 G CA -0.376 44.721 45.100 -0.005 0.000 0.994 139 G HN 0.329 nan 8.290 nan 0.000 0.493 140 G N -1.437 107.360 108.800 -0.005 0.000 2.956 140 G HA2 0.288 4.249 3.960 0.001 0.000 0.207 140 G HA3 0.288 4.249 3.960 0.001 0.000 0.207 140 G C 0.556 175.450 174.900 -0.010 0.000 1.162 140 G CA 0.855 45.952 45.100 -0.005 0.000 0.796 140 G HN 0.685 nan 8.290 nan 0.000 0.527 141 T N -0.317 114.227 114.554 -0.016 0.000 2.887 141 T HA 0.673 5.023 4.350 0.001 0.000 0.288 141 T C -0.768 173.909 174.700 -0.037 0.000 1.021 141 T CA -0.124 61.959 62.100 -0.028 0.000 1.000 141 T CB 1.616 70.469 68.868 -0.026 0.000 1.034 141 T HN 0.290 nan 8.240 nan 0.000 0.467 142 A N 2.023 124.806 122.820 -0.061 0.000 2.401 142 A HA 0.895 5.216 4.320 0.001 0.000 0.310 142 A C -0.626 176.890 177.584 -0.113 0.000 1.075 142 A CA -0.724 51.268 52.037 -0.074 0.000 0.746 142 A CB 1.435 20.391 19.000 -0.073 0.000 1.277 142 A HN 1.087 nan 8.150 nan 0.000 0.425 143 A N 1.433 124.195 122.820 -0.096 0.000 2.288 143 A HA 0.736 5.056 4.320 0.001 0.000 0.320 143 A C -0.508 177.003 177.584 -0.122 0.000 1.217 143 A CA -0.386 51.584 52.037 -0.112 0.000 0.840 143 A CB 0.088 19.052 19.000 -0.060 0.000 1.179 143 A HN 1.827 nan 8.150 nan 0.000 0.504 144 L N 0.384 121.495 121.223 -0.188 0.000 2.327 144 L HA 1.098 5.438 4.340 0.001 0.000 0.258 144 L C 0.123 176.931 176.870 -0.103 0.000 1.024 144 L CA -0.216 54.540 54.840 -0.140 0.000 0.825 144 L CB 1.615 43.548 42.059 -0.211 0.000 1.386 144 L HN 1.022 nan 8.230 nan 0.000 0.417 145 G N -1.299 107.564 108.800 0.105 0.000 2.561 145 G HA2 0.598 4.558 3.960 0.001 0.000 0.310 145 G HA3 0.598 4.558 3.960 0.001 0.000 0.310 145 G C -2.017 173.156 174.900 0.454 0.000 1.292 145 G CA -0.440 44.854 45.100 0.324 0.000 0.811 145 G HN 0.807 nan 8.290 nan 0.000 0.482 146 c N -0.600 118.232 118.600 0.388 0.000 2.686 146 c HA 0.683 5.254 4.570 0.001 0.000 0.318 146 c C -0.734 173.449 174.090 0.156 0.000 1.160 146 c CA -0.588 55.863 56.329 0.203 0.000 1.396 146 c CB 0.845 43.369 42.510 0.023 0.000 1.924 146 c HN 0.839 nan 8.230 nan 0.000 0.471 147 L N 4.337 125.650 121.223 0.149 0.000 2.272 147 L HA 0.758 5.098 4.340 0.001 0.000 0.289 147 L C -0.697 176.246 176.870 0.121 0.000 1.032 147 L CA 0.191 55.126 54.840 0.158 0.000 0.810 147 L CB 1.159 43.348 42.059 0.216 0.000 1.205 147 L HN 0.492 nan 8.230 nan 0.000 0.422 148 V N 5.212 125.193 119.914 0.111 0.000 2.293 148 V HA 0.446 4.566 4.120 0.001 0.000 0.275 148 V C -0.081 176.133 176.094 0.200 0.000 1.021 148 V CA -0.641 61.703 62.300 0.072 0.000 0.815 148 V CB 0.758 32.582 31.823 0.001 0.000 1.025 148 V HN 0.763 nan 8.190 nan 0.000 0.448 149 K N 3.302 123.804 120.400 0.170 0.000 2.206 149 K HA 0.517 4.837 4.320 0.001 0.000 0.264 149 K C -0.375 176.339 176.600 0.190 0.000 0.967 149 K CA -0.136 56.276 56.287 0.207 0.000 0.844 149 K CB 0.845 33.510 32.500 0.274 0.000 1.099 149 K HN 0.547 nan 8.250 nan 0.000 0.441 150 D N 2.796 123.282 120.400 0.143 0.000 2.848 150 D HA -0.217 4.423 4.640 0.001 0.000 0.245 150 D C -1.258 175.113 176.300 0.117 0.000 1.122 150 D CA 1.200 55.246 54.000 0.076 0.000 0.769 150 D CB -1.268 39.579 40.800 0.078 0.000 1.025 150 D HN 0.524 nan 8.370 nan 0.000 0.423 151 Y N -1.199 119.134 120.300 0.055 0.000 2.598 151 Y HA 0.828 5.378 4.550 0.001 0.000 0.340 151 Y C -0.884 175.156 175.900 0.233 0.000 1.038 151 Y CA -1.791 56.293 58.100 -0.027 0.000 1.100 151 Y CB 1.531 39.756 38.460 -0.393 0.000 1.281 151 Y HN -0.005 nan 8.280 nan 0.000 0.488 152 F N 3.149 123.219 119.950 0.200 0.000 2.654 152 F HA 0.650 5.178 4.527 0.001 0.000 0.314 152 F C -3.133 172.919 175.800 0.420 0.000 1.116 152 F CA -2.099 56.084 58.000 0.304 0.000 1.017 152 F CB 2.315 41.423 39.000 0.180 0.000 1.285 152 F HN 0.459 nan 8.300 nan 0.000 0.448 153 P HA 0.225 nan 4.420 nan 0.000 0.301 153 P C -0.930 176.287 177.300 -0.137 0.000 1.309 153 P CA -0.252 62.292 63.100 -0.927 0.000 0.782 153 P CB 1.050 32.114 31.700 -1.060 0.000 1.282 154 E N 0.335 120.316 120.200 -0.364 0.000 2.418 154 E HA 0.144 4.495 4.350 0.001 0.000 0.261 154 E C -1.763 174.778 176.600 -0.099 0.000 1.070 154 E CA -0.642 55.626 56.400 -0.219 0.000 0.931 154 E CB -0.402 29.059 29.700 -0.399 0.000 0.954 154 E HN 0.426 nan 8.360 nan 0.000 0.439 155 P HA 0.321 nan 4.420 nan 0.000 0.290 155 P C -0.886 176.404 177.300 -0.018 0.000 1.302 155 P CA -0.637 62.445 63.100 -0.029 0.000 0.893 155 P CB 1.338 33.010 31.700 -0.047 0.000 1.272 156 V N -3.630 116.206 119.914 -0.130 0.000 2.960 156 V HA 0.767 4.887 4.120 0.001 0.000 0.315 156 V C -0.318 175.703 176.094 -0.122 0.000 1.087 156 V CA -0.538 61.643 62.300 -0.198 0.000 0.982 156 V CB 1.402 32.918 31.823 -0.510 0.000 1.039 156 V HN 0.492 nan 8.190 nan 0.000 0.437 157 T N 2.266 116.756 114.554 -0.107 0.000 2.855 157 T HA 0.716 5.066 4.350 0.001 0.000 0.281 157 T C -0.579 174.063 174.700 -0.097 0.000 1.007 157 T CA -0.367 61.688 62.100 -0.075 0.000 1.009 157 T CB 1.575 70.407 68.868 -0.060 0.000 0.983 157 T HN 0.743 nan 8.240 nan 0.000 0.455 158 V N 3.302 123.172 119.914 -0.073 0.000 2.531 158 V HA 0.676 4.797 4.120 0.001 0.000 0.301 158 V C -0.019 176.016 176.094 -0.097 0.000 1.034 158 V CA -0.839 61.386 62.300 -0.124 0.000 0.865 158 V CB 1.699 33.458 31.823 -0.106 0.000 0.995 158 V HN 1.068 nan 8.190 nan 0.000 0.424 159 S N 2.711 118.308 115.700 -0.172 0.000 2.677 159 S HA 0.827 5.297 4.470 0.001 0.000 0.304 159 S C -1.561 172.896 174.600 -0.239 0.000 1.108 159 S CA -0.809 57.342 58.200 -0.080 0.000 0.944 159 S CB 1.886 65.075 63.200 -0.019 0.000 1.127 159 S HN 0.535 nan 8.310 nan 0.000 0.511 160 W N 0.759 122.088 121.300 0.049 0.000 2.656 160 W HA 0.520 5.180 4.660 0.001 0.000 0.327 160 W C -0.234 176.324 176.519 0.065 0.000 1.041 160 W CA -0.279 57.109 57.345 0.073 0.000 1.229 160 W CB 0.977 30.498 29.460 0.101 0.000 1.397 160 W HN 0.832 nan 8.180 nan 0.000 0.479 161 N N 1.914 120.775 118.700 0.268 0.000 2.727 161 N HA -0.242 4.499 4.740 0.001 0.000 0.249 161 N C 0.180 175.741 175.510 0.085 0.000 1.048 161 N CA 1.672 54.813 53.050 0.152 0.000 0.714 161 N CB -1.768 36.809 38.487 0.150 0.000 0.959 161 N HN 0.528 nan 8.380 nan 0.000 0.544 162 S N -3.027 112.702 115.700 0.049 0.000 3.561 162 S HA -0.139 4.332 4.470 0.001 0.000 0.318 162 S C 1.323 175.945 174.600 0.037 0.000 1.181 162 S CA 1.767 59.981 58.200 0.023 0.000 0.916 162 S CB -1.538 61.669 63.200 0.012 0.000 0.966 162 S HN 1.729 nan 8.310 nan 0.000 0.550 163 G N -0.590 108.250 108.800 0.068 0.000 2.176 163 G HA2 -0.088 3.873 3.960 0.001 0.000 0.232 163 G HA3 -0.088 3.873 3.960 0.001 0.000 0.232 163 G C 0.818 175.766 174.900 0.080 0.000 0.986 163 G CA 0.877 46.020 45.100 0.073 0.000 0.643 163 G HN 1.649 nan 8.290 nan 0.000 0.522 164 A N -0.582 122.289 122.820 0.084 0.000 2.014 164 A HA 0.531 4.852 4.320 0.001 0.000 0.218 164 A C 1.258 178.899 177.584 0.095 0.000 1.163 164 A CA 1.319 53.400 52.037 0.073 0.000 0.652 164 A CB 0.081 19.115 19.000 0.057 0.000 0.808 164 A HN 0.992 nan 8.150 nan 0.000 0.449 165 L N 0.106 121.418 121.223 0.148 0.000 2.276 165 L HA 0.332 4.673 4.340 0.001 0.000 0.286 165 L C 0.970 177.934 176.870 0.157 0.000 1.024 165 L CA 0.163 55.100 54.840 0.161 0.000 0.826 165 L CB 1.660 43.866 42.059 0.245 0.000 1.211 165 L HN 0.314 nan 8.230 nan 0.000 0.422 166 T N 0.552 115.163 114.554 0.096 0.000 2.989 166 T HA 0.052 4.403 4.350 0.001 0.000 0.250 166 T C 0.819 175.543 174.700 0.040 0.000 0.981 166 T CA 0.172 62.321 62.100 0.081 0.000 0.980 166 T CB 0.345 69.251 68.868 0.064 0.000 1.133 166 T HN 0.439 nan 8.240 nan 0.000 0.489 167 S N 0.263 115.977 115.700 0.023 0.000 2.533 167 S HA 0.450 4.921 4.470 0.001 0.000 0.282 167 S C 1.391 175.975 174.600 -0.027 0.000 1.304 167 S CA 0.821 59.021 58.200 0.001 0.000 1.063 167 S CB -0.199 63.004 63.200 0.005 0.000 0.881 167 S HN 1.158 nan 8.310 nan 0.000 0.493 168 G N 2.989 111.768 108.800 -0.034 0.000 2.155 168 G HA2 -0.216 3.744 3.960 0.001 0.000 0.257 168 G HA3 -0.216 3.744 3.960 0.001 0.000 0.257 168 G C 0.057 174.917 174.900 -0.066 0.000 0.983 168 G CA 0.228 45.296 45.100 -0.053 0.000 0.676 168 G HN 0.933 nan 8.290 nan 0.000 0.528 169 V N 1.331 121.221 119.914 -0.040 0.000 2.461 169 V HA 0.559 4.679 4.120 0.001 0.000 0.275 169 V C 0.255 176.409 176.094 0.101 0.000 1.047 169 V CA -0.594 61.706 62.300 -0.000 0.000 0.955 169 V CB 1.567 33.434 31.823 0.073 0.000 0.988 169 V HN 0.436 nan 8.190 nan 0.000 0.471 170 H N 2.860 121.947 119.070 0.029 0.000 2.970 170 H HA 0.416 4.973 4.556 0.001 0.000 0.315 170 H C -0.516 174.868 175.328 0.092 0.000 0.992 170 H CA -0.602 55.433 56.048 -0.022 0.000 1.363 170 H CB 1.340 31.043 29.762 -0.099 0.000 1.532 170 H HN 0.600 nan 8.280 nan 0.000 0.514 171 T N 6.681 121.433 114.554 0.330 0.000 2.728 171 T HA 0.224 4.574 4.350 0.001 0.000 0.296 171 T C 0.143 174.944 174.700 0.169 0.000 0.940 171 T CA -0.248 62.012 62.100 0.267 0.000 1.013 171 T CB -0.309 68.690 68.868 0.218 0.000 0.912 171 T HN 0.238 nan 8.240 nan 0.000 0.484 172 F N 4.276 124.230 119.950 0.007 0.000 2.418 172 F HA 0.340 4.867 4.527 0.001 0.000 0.341 172 F C -1.573 174.270 175.800 0.072 0.000 1.120 172 F CA -2.196 55.785 58.000 -0.031 0.000 1.232 172 F CB 0.038 38.970 39.000 -0.113 0.000 1.175 172 F HN 0.363 nan 8.300 nan 0.000 0.569 173 P HA 0.117 nan 4.420 nan 0.000 0.266 173 P C -0.923 176.507 177.300 0.216 0.000 1.195 173 P CA -0.160 63.051 63.100 0.186 0.000 0.768 173 P CB 0.431 32.224 31.700 0.155 0.000 0.838 174 A N 3.123 126.069 122.820 0.211 0.000 2.445 174 A HA 0.239 4.559 4.320 0.001 0.000 0.242 174 A C 0.070 177.793 177.584 0.231 0.000 1.075 174 A CA -0.258 51.928 52.037 0.248 0.000 0.777 174 A CB 0.122 19.305 19.000 0.306 0.000 1.013 174 A HN 0.453 nan 8.150 nan 0.000 0.493 175 V N 3.218 123.243 119.914 0.185 0.000 2.509 175 V HA 0.439 4.560 4.120 0.001 0.000 0.284 175 V C -0.412 175.728 176.094 0.077 0.000 1.047 175 V CA -0.618 61.751 62.300 0.116 0.000 0.952 175 V CB 1.216 33.073 31.823 0.058 0.000 0.988 175 V HN 0.837 nan 8.190 nan 0.000 0.469 176 L N 7.432 128.647 121.223 -0.013 0.000 2.270 176 L HA 0.469 4.809 4.340 0.001 0.000 0.286 176 L C 0.220 176.968 176.870 -0.203 0.000 1.059 176 L CA 0.391 55.058 54.840 -0.289 0.000 0.839 176 L CB 0.891 42.771 42.059 -0.298 0.000 1.221 176 L HN 0.783 nan 8.230 nan 0.000 0.431 177 Q N 2.329 122.000 119.800 -0.214 0.000 2.396 177 Q HA 0.236 4.577 4.340 0.001 0.000 0.221 177 Q C 1.178 177.098 176.000 -0.132 0.000 1.025 177 Q CA -0.217 55.509 55.803 -0.129 0.000 0.946 177 Q CB 0.769 29.445 28.738 -0.102 0.000 1.224 177 Q HN 0.690 nan 8.270 nan 0.000 0.539 178 S N 0.506 116.152 115.700 -0.089 0.000 2.419 178 S HA -0.169 4.301 4.470 0.001 0.000 0.235 178 S C 1.865 176.410 174.600 -0.091 0.000 1.019 178 S CA 1.402 59.554 58.200 -0.079 0.000 0.982 178 S CB -0.274 62.894 63.200 -0.054 0.000 0.789 178 S HN 0.756 nan 8.310 nan 0.000 0.490 179 S N 0.665 116.307 115.700 -0.096 0.000 2.469 179 S HA 0.075 4.545 4.470 0.001 0.000 0.238 179 S C 1.679 176.194 174.600 -0.143 0.000 0.998 179 S CA 1.122 59.262 58.200 -0.100 0.000 0.957 179 S CB -0.654 62.496 63.200 -0.083 0.000 0.764 179 S HN 0.846 nan 8.310 nan 0.000 0.514 180 G N 0.289 108.979 108.800 -0.182 0.000 2.176 180 G HA2 -0.200 3.761 3.960 0.001 0.000 0.253 180 G HA3 -0.200 3.761 3.960 0.001 0.000 0.253 180 G C -0.122 174.604 174.900 -0.290 0.000 0.979 180 G CA 0.279 45.232 45.100 -0.246 0.000 0.641 180 G HN 0.566 nan 8.290 nan 0.000 0.530 181 L N -0.352 120.721 121.223 -0.250 0.000 2.330 181 L HA 0.706 5.046 4.340 0.001 0.000 0.271 181 L C 0.235 176.883 176.870 -0.370 0.000 1.013 181 L CA -1.571 53.147 54.840 -0.205 0.000 0.816 181 L CB 1.132 43.139 42.059 -0.087 0.000 1.287 181 L HN 0.050 nan 8.230 nan 0.000 0.435 182 Y N 0.051 120.141 120.300 -0.349 0.000 2.320 182 Y HA 0.438 4.988 4.550 0.001 0.000 0.324 182 Y C 0.403 175.995 175.900 -0.514 0.000 1.190 182 Y CA -0.157 57.617 58.100 -0.544 0.000 1.215 182 Y CB 1.764 39.617 38.460 -1.012 0.000 1.221 182 Y HN 0.453 nan 8.280 nan 0.000 0.486 183 S N 2.785 118.483 115.700 -0.004 0.000 2.549 183 S HA 0.783 5.254 4.470 0.001 0.000 0.280 183 S C -1.515 173.238 174.600 0.255 0.000 1.109 183 S CA -0.772 57.530 58.200 0.170 0.000 0.905 183 S CB 1.618 64.887 63.200 0.114 0.000 1.081 183 S HN 0.512 nan 8.310 nan 0.000 0.477 184 L N -0.659 120.751 121.223 0.311 0.000 2.403 184 L HA 0.977 5.317 4.340 0.001 0.000 0.253 184 L C -0.627 176.348 176.870 0.175 0.000 1.045 184 L CA -0.542 54.441 54.840 0.239 0.000 0.845 184 L CB 1.428 43.649 42.059 0.269 0.000 1.447 184 L HN 0.472 nan 8.230 nan 0.000 0.411 185 S N -0.099 115.697 115.700 0.161 0.000 2.542 185 S HA 0.806 5.276 4.470 0.001 0.000 0.293 185 S C -0.999 173.747 174.600 0.243 0.000 1.089 185 S CA -0.617 57.666 58.200 0.139 0.000 0.961 185 S CB 1.694 64.898 63.200 0.005 0.000 1.062 185 S HN 0.858 nan 8.310 nan 0.000 0.483 186 S N 1.775 117.641 115.700 0.277 0.000 2.561 186 S HA 0.743 5.213 4.470 0.001 0.000 0.303 186 S C -1.219 173.649 174.600 0.447 0.000 1.110 186 S CA -0.441 58.004 58.200 0.408 0.000 1.034 186 S CB 0.603 64.074 63.200 0.452 0.000 1.010 186 S HN 0.464 nan 8.310 nan 0.000 0.482 187 V N 4.674 124.785 119.914 0.328 0.000 2.735 187 V HA 0.719 4.840 4.120 0.001 0.000 0.310 187 V C -0.510 175.542 176.094 -0.069 0.000 1.061 187 V CA -0.719 61.655 62.300 0.124 0.000 0.913 187 V CB 1.912 33.810 31.823 0.125 0.000 1.005 187 V HN 0.696 nan 8.190 nan 0.000 0.428 188 V N 3.654 123.351 119.914 -0.361 0.000 2.656 188 V HA 0.693 4.814 4.120 0.001 0.000 0.307 188 V C -0.171 175.722 176.094 -0.336 0.000 1.051 188 V CA -0.027 62.002 62.300 -0.452 0.000 0.893 188 V CB 2.295 33.593 31.823 -0.876 0.000 0.999 188 V HN 1.000 nan 8.190 nan 0.000 0.426 189 T N 6.044 120.471 114.554 -0.212 0.000 2.767 189 T HA 0.701 5.052 4.350 0.001 0.000 0.284 189 T C -0.692 173.905 174.700 -0.171 0.000 0.973 189 T CA 0.093 62.097 62.100 -0.160 0.000 0.996 189 T CB 0.751 69.574 68.868 -0.075 0.000 0.927 189 T HN 1.437 nan 8.240 nan 0.000 0.456 190 V N 3.120 122.926 119.914 -0.180 0.000 3.130 190 V HA 0.824 4.944 4.120 0.001 0.000 0.310 190 V C -3.048 173.001 176.094 -0.075 0.000 1.158 190 V CA -3.082 59.132 62.300 -0.143 0.000 1.029 190 V CB 1.536 33.204 31.823 -0.259 0.000 1.057 190 V HN 0.603 nan 8.190 nan 0.000 0.436 191 P HA 0.267 nan 4.420 nan 0.000 0.268 191 P C 0.799 178.098 177.300 -0.002 0.000 1.204 191 P CA 0.299 63.395 63.100 -0.006 0.000 0.768 191 P CB 0.978 32.687 31.700 0.014 0.000 0.842 192 S N 1.624 117.321 115.700 -0.006 0.000 2.400 192 S HA -0.155 4.316 4.470 0.001 0.000 0.232 192 S C 1.845 176.458 174.600 0.022 0.000 1.025 192 S CA 1.910 60.110 58.200 0.000 0.000 0.993 192 S CB -0.731 62.468 63.200 -0.002 0.000 0.808 192 S HN 0.690 nan 8.310 nan 0.000 0.478 193 S N 1.546 117.261 115.700 0.024 0.000 2.447 193 S HA -0.075 4.396 4.470 0.001 0.000 0.233 193 S C 1.819 176.449 174.600 0.050 0.000 1.006 193 S CA 1.136 59.354 58.200 0.031 0.000 0.957 193 S CB -0.523 62.691 63.200 0.023 0.000 0.773 193 S HN 0.595 nan 8.310 nan 0.000 0.507 194 S N 1.119 116.863 115.700 0.073 0.000 2.522 194 S HA 0.147 4.617 4.470 0.001 0.000 0.227 194 S C 1.555 176.259 174.600 0.173 0.000 0.986 194 S CA 0.078 58.349 58.200 0.119 0.000 0.929 194 S CB -0.548 62.754 63.200 0.171 0.000 0.769 194 S HN 0.310 nan 8.310 nan 0.000 0.529 195 L N 1.994 123.306 121.223 0.148 0.000 2.191 195 L HA 0.191 4.531 4.340 0.001 0.000 0.212 195 L C 2.417 179.351 176.870 0.106 0.000 1.103 195 L CA 1.448 56.384 54.840 0.161 0.000 0.769 195 L CB -1.371 40.744 42.059 0.094 0.000 0.908 195 L HN 0.565 nan 8.230 nan 0.000 0.438 196 G N -2.618 106.223 108.800 0.069 0.000 3.042 196 G HA2 0.011 3.972 3.960 0.001 0.000 0.212 196 G HA3 0.011 3.972 3.960 0.001 0.000 0.212 196 G C 1.261 176.177 174.900 0.027 0.000 1.166 196 G CA 0.880 46.006 45.100 0.043 0.000 0.767 196 G HN 0.443 nan 8.290 nan 0.000 0.546 197 T N -4.132 110.437 114.554 0.025 0.000 2.986 197 T HA 0.351 4.701 4.350 0.001 0.000 0.264 197 T C 0.372 175.048 174.700 -0.040 0.000 0.964 197 T CA -0.119 61.981 62.100 -0.000 0.000 0.895 197 T CB 0.687 69.559 68.868 0.007 0.000 1.163 197 T HN 0.128 nan 8.240 nan 0.000 0.517 198 Q N 0.777 120.534 119.800 -0.073 0.000 2.389 198 Q HA 0.663 5.004 4.340 0.001 0.000 0.277 198 Q C -1.449 174.338 176.000 -0.355 0.000 1.082 198 Q CA -0.290 55.365 55.803 -0.247 0.000 0.810 198 Q CB 2.461 30.985 28.738 -0.357 0.000 1.374 198 Q HN 0.137 nan 8.270 nan 0.000 0.422 199 T N 2.512 116.816 114.554 -0.418 0.000 2.859 199 T HA 0.654 5.004 4.350 0.001 0.000 0.281 199 T C -1.489 172.931 174.700 -0.466 0.000 1.005 199 T CA -0.111 61.824 62.100 -0.275 0.000 1.025 199 T CB 0.301 69.104 68.868 -0.109 0.000 0.977 199 T HN 0.402 nan 8.240 nan 0.000 0.458 200 Y N 3.023 123.399 120.300 0.127 0.000 2.338 200 Y HA 0.608 5.158 4.550 0.001 0.000 0.333 200 Y C 0.011 176.091 175.900 0.299 0.000 0.968 200 Y CA -0.974 57.263 58.100 0.230 0.000 1.123 200 Y CB 1.141 39.714 38.460 0.188 0.000 1.165 200 Y HN 0.397 nan 8.280 nan 0.000 0.452 201 I N 3.888 124.714 120.570 0.426 0.000 2.466 201 I HA 0.362 4.532 4.170 0.001 0.000 0.289 201 I C -0.555 175.542 176.117 -0.033 0.000 1.026 201 I CA -0.966 60.443 61.300 0.183 0.000 1.078 201 I CB 1.413 39.454 38.000 0.070 0.000 1.249 201 I HN 0.665 nan 8.210 nan 0.000 0.429 202 c N 3.119 121.447 118.600 -0.452 0.000 2.369 202 c HA 0.563 5.133 4.570 0.001 0.000 0.358 202 c C -0.098 173.700 174.090 -0.486 0.000 1.274 202 c CA -0.723 55.014 56.329 -0.988 0.000 1.935 202 c CB -0.542 41.078 42.510 -1.483 0.000 2.431 202 c HN 0.807 nan 8.230 nan 0.000 0.545 203 N N 2.155 120.605 118.700 -0.416 0.000 2.469 203 N HA 0.566 5.306 4.740 0.001 0.000 0.253 203 N C -1.029 174.343 175.510 -0.231 0.000 0.970 203 N CA -0.442 52.466 53.050 -0.238 0.000 0.940 203 N CB 1.721 40.117 38.487 -0.153 0.000 1.128 203 N HN 0.643 nan 8.380 nan 0.000 0.503 204 V N 2.134 121.929 119.914 -0.198 0.000 2.459 204 V HA 0.443 4.563 4.120 0.001 0.000 0.295 204 V C -0.396 175.618 176.094 -0.133 0.000 1.029 204 V CA -0.740 61.451 62.300 -0.181 0.000 0.874 204 V CB 1.506 33.211 31.823 -0.196 0.000 0.985 204 V HN 0.661 nan 8.190 nan 0.000 0.438 205 N N 2.416 121.046 118.700 -0.117 0.000 2.346 205 N HA 0.317 5.057 4.740 0.001 0.000 0.289 205 N C -1.143 174.334 175.510 -0.055 0.000 1.027 205 N CA -0.468 52.534 53.050 -0.081 0.000 0.864 205 N CB 1.342 39.783 38.487 -0.077 0.000 1.370 205 N HN 0.843 nan 8.380 nan 0.000 0.481 206 H N 3.658 122.635 119.070 -0.154 0.000 2.786 206 H HA 0.243 4.800 4.556 0.001 0.000 0.284 206 H C 0.250 175.519 175.328 -0.099 0.000 1.104 206 H CA -0.279 55.673 56.048 -0.160 0.000 1.339 206 H CB 0.930 30.587 29.762 -0.175 0.000 1.427 206 H HN 0.555 nan 8.280 nan 0.000 0.497 207 K N 3.327 123.538 120.400 -0.315 0.000 2.057 207 K HA -0.061 4.260 4.320 0.001 0.000 0.207 207 K C -0.997 175.411 176.600 -0.320 0.000 1.049 207 K CA 1.203 57.338 56.287 -0.253 0.000 0.931 207 K CB -0.510 31.880 32.500 -0.183 0.000 0.714 207 K HN 0.462 nan 8.250 nan 0.000 0.440 208 P HA -0.142 nan 4.420 nan 0.000 0.219 208 P C 0.909 178.091 177.300 -0.196 0.000 1.146 208 P CA 1.406 64.296 63.100 -0.351 0.000 0.808 208 P CB 0.105 31.572 31.700 -0.388 0.000 0.779 209 S N -2.895 112.694 115.700 -0.184 0.000 2.554 209 S HA 0.139 4.609 4.470 0.001 0.000 0.226 209 S C 0.480 175.087 174.600 0.011 0.000 0.980 209 S CA -0.322 57.900 58.200 0.037 0.000 0.939 209 S CB -1.200 62.148 63.200 0.247 0.000 0.832 209 S HN 0.046 nan 8.310 nan 0.000 0.486 210 N N 1.057 119.727 118.700 -0.050 0.000 2.727 210 N HA -0.130 4.610 4.740 0.001 0.000 0.249 210 N C -1.107 174.395 175.510 -0.013 0.000 1.048 210 N CA 1.047 54.074 53.050 -0.039 0.000 0.714 210 N CB -1.628 36.841 38.487 -0.030 0.000 0.959 210 N HN 0.406 nan 8.380 nan 0.000 0.544 211 T N 0.978 115.538 114.554 0.009 0.000 2.744 211 T HA 0.333 4.684 4.350 0.001 0.000 0.291 211 T C 0.220 174.909 174.700 -0.019 0.000 0.957 211 T CA -0.237 61.871 62.100 0.014 0.000 1.002 211 T CB 1.273 70.175 68.868 0.058 0.000 0.919 211 T HN 0.052 nan 8.240 nan 0.000 0.468 212 K N 2.888 123.266 120.400 -0.037 0.000 2.545 212 K HA 0.601 4.922 4.320 0.001 0.000 0.252 212 K C -1.415 175.146 176.600 -0.064 0.000 0.948 212 K CA -0.621 55.634 56.287 -0.054 0.000 0.827 212 K CB 1.968 34.439 32.500 -0.049 0.000 1.128 212 K HN 0.311 nan 8.250 nan 0.000 0.429 213 V N 3.146 123.007 119.914 -0.087 0.000 2.531 213 V HA 0.266 4.386 4.120 0.001 0.000 0.301 213 V C -0.889 175.138 176.094 -0.111 0.000 1.034 213 V CA -0.972 61.269 62.300 -0.097 0.000 0.865 213 V CB 1.984 33.734 31.823 -0.120 0.000 0.995 213 V HN 0.680 nan 8.190 nan 0.000 0.424 214 D N 3.926 124.272 120.400 -0.090 0.000 2.256 214 D HA 0.456 5.096 4.640 0.001 0.000 0.240 214 D C -0.405 175.848 176.300 -0.078 0.000 1.062 214 D CA -0.550 53.394 54.000 -0.093 0.000 0.832 214 D CB 2.408 43.170 40.800 -0.063 0.000 1.135 214 D HN 0.312 nan 8.370 nan 0.000 0.484 215 K N 1.885 122.229 120.400 -0.093 0.000 2.450 215 K HA 0.226 4.546 4.320 0.001 0.000 0.257 215 K C -0.583 176.019 176.600 0.003 0.000 0.953 215 K CA -0.634 55.622 56.287 -0.051 0.000 0.844 215 K CB 1.119 33.574 32.500 -0.075 0.000 1.103 215 K HN 0.060 nan 8.250 nan 0.000 0.429 216 K N 2.476 122.901 120.400 0.042 0.000 2.368 216 K HA 0.228 4.549 4.320 0.001 0.000 0.282 216 K C -0.881 175.802 176.600 0.139 0.000 1.035 216 K CA -0.305 56.039 56.287 0.095 0.000 0.973 216 K CB 0.673 33.218 32.500 0.075 0.000 0.957 216 K HN 0.333 nan 8.250 nan 0.000 0.474 217 V N 5.094 125.139 119.914 0.218 0.000 2.326 217 V HA 0.220 4.341 4.120 0.001 0.000 0.281 217 V C -0.491 175.727 176.094 0.208 0.000 1.015 217 V CA -0.684 61.755 62.300 0.230 0.000 0.823 217 V CB 1.122 33.149 31.823 0.340 0.000 1.009 217 V HN 0.778 nan 8.190 nan 0.000 0.436 218 E N 5.166 125.454 120.200 0.146 0.000 2.244 218 E HA 0.506 4.856 4.350 0.001 0.000 0.266 218 E C -2.700 173.956 176.600 0.093 0.000 0.914 218 E CA -2.201 54.273 56.400 0.123 0.000 0.794 218 E CB 1.945 31.701 29.700 0.094 0.000 1.210 218 E HN 0.386 nan 8.360 nan 0.000 0.414 219 P HA -0.061 nan 4.420 nan 0.000 0.265 219 P C -0.883 176.445 177.300 0.046 0.000 1.187 219 P CA 0.128 63.261 63.100 0.056 0.000 0.766 219 P CB 0.416 32.147 31.700 0.052 0.000 0.820 220 K N 0.000 120.421 120.400 0.035 0.000 2.780 220 K HA 0.000 4.321 4.320 0.001 0.000 0.191 220 K CA 0.000 56.304 56.287 0.029 0.000 0.838 220 K CB 0.000 32.514 32.500 0.024 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543