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 3f12_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ RSNWPPWTFG DATA SEQUENCE QGTKVEIKXT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NR 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 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.022 0.000 0.812 2 I N 1.697 122.258 120.570 -0.015 0.000 2.478 2 I HA 0.304 4.476 4.170 0.002 0.000 0.287 2 I C -1.235 174.888 176.117 0.010 0.000 1.042 2 I CA -1.090 60.206 61.300 -0.007 0.000 1.067 2 I CB 1.638 39.628 38.000 -0.017 0.000 1.233 2 I HN 0.469 nan 8.210 nan 0.000 0.431 3 V N 7.765 127.690 119.914 0.019 0.000 2.470 3 V HA 0.156 4.277 4.120 0.002 0.000 0.276 3 V C -0.021 176.096 176.094 0.039 0.000 1.040 3 V CA -0.346 61.973 62.300 0.032 0.000 1.008 3 V CB 0.721 32.565 31.823 0.033 0.000 0.990 3 V HN 0.415 nan 8.190 nan 0.000 0.477 4 L N 5.071 126.321 121.223 0.046 0.000 2.272 4 L HA 0.491 4.833 4.340 0.002 0.000 0.289 4 L C 0.458 177.369 176.870 0.069 0.000 1.032 4 L CA 0.514 55.380 54.840 0.044 0.000 0.810 4 L CB 1.558 43.629 42.059 0.020 0.000 1.205 4 L HN 0.700 nan 8.230 nan 0.000 0.422 5 T N 4.325 118.924 114.554 0.074 0.000 2.821 5 T HA 0.432 4.783 4.350 0.002 0.000 0.307 5 T C -0.037 174.725 174.700 0.103 0.000 1.034 5 T CA -0.434 61.718 62.100 0.086 0.000 0.953 5 T CB 0.660 69.573 68.868 0.076 0.000 0.968 5 T HN 0.479 nan 8.240 nan 0.000 0.462 6 Q N 1.780 121.650 119.800 0.118 0.000 2.212 6 Q HA 0.772 5.114 4.340 0.002 0.000 0.238 6 Q C -0.324 175.755 176.000 0.131 0.000 0.955 6 Q CA -0.798 55.091 55.803 0.144 0.000 0.906 6 Q CB 1.607 30.445 28.738 0.168 0.000 1.215 6 Q HN 0.814 nan 8.270 nan 0.000 0.478 7 S N -0.814 114.972 115.700 0.144 0.000 2.680 7 S HA 0.357 4.829 4.470 0.002 0.000 0.284 7 S C -3.066 171.610 174.600 0.126 0.000 1.055 7 S CA -1.290 56.982 58.200 0.120 0.000 0.849 7 S CB 0.593 63.852 63.200 0.098 0.000 1.068 7 S HN 0.290 nan 8.310 nan 0.000 0.453 8 P HA 0.353 nan 4.420 nan 0.000 0.269 8 P C 0.883 178.247 177.300 0.106 0.000 1.217 8 P CA 0.062 63.221 63.100 0.099 0.000 0.783 8 P CB 0.254 32.011 31.700 0.094 0.000 0.898 9 A N 0.486 123.365 122.820 0.099 0.000 2.067 9 A HA 0.042 4.363 4.320 0.002 0.000 0.219 9 A C 0.988 178.637 177.584 0.108 0.000 1.158 9 A CA 1.766 53.861 52.037 0.097 0.000 0.661 9 A CB -0.531 18.518 19.000 0.082 0.000 0.801 9 A HN 0.580 nan 8.150 nan 0.000 0.452 10 T N -1.076 113.550 114.554 0.120 0.000 3.047 10 T HA 0.462 4.813 4.350 0.002 0.000 0.340 10 T C -2.083 172.693 174.700 0.127 0.000 1.421 10 T CA -0.497 61.681 62.100 0.130 0.000 1.090 10 T CB 0.728 69.690 68.868 0.156 0.000 1.292 10 T HN -0.024 nan 8.240 nan 0.000 0.480 11 L N 3.316 124.610 121.223 0.119 0.000 2.307 11 L HA 0.700 5.041 4.340 0.002 0.000 0.284 11 L C -0.005 176.936 176.870 0.120 0.000 1.023 11 L CA -0.155 54.744 54.840 0.099 0.000 0.810 11 L CB 1.711 43.810 42.059 0.066 0.000 1.231 11 L HN 0.740 nan 8.230 nan 0.000 0.423 12 S N 5.065 120.828 115.700 0.106 0.000 2.269 12 S HA 0.570 5.042 4.470 0.002 0.000 0.194 12 S C -0.518 174.150 174.600 0.113 0.000 1.547 12 S CA -0.385 57.882 58.200 0.112 0.000 1.186 12 S CB 0.355 63.592 63.200 0.062 0.000 1.069 12 S HN 0.263 nan 8.310 nan 0.000 0.473 13 L N 2.333 123.673 121.223 0.195 0.000 2.341 13 L HA 0.656 4.998 4.340 0.002 0.000 0.267 13 L C 0.414 177.485 176.870 0.334 0.000 1.009 13 L CA -0.324 54.631 54.840 0.191 0.000 0.819 13 L CB 1.967 44.089 42.059 0.104 0.000 1.323 13 L HN 0.524 nan 8.230 nan 0.000 0.425 14 S N 0.813 116.637 115.700 0.206 0.000 2.617 14 S HA 0.746 5.217 4.470 0.002 0.000 0.283 14 S C -2.650 172.102 174.600 0.253 0.000 1.189 14 S CA -1.548 56.757 58.200 0.176 0.000 1.036 14 S CB 1.080 64.311 63.200 0.052 0.000 1.014 14 S HN 0.364 nan 8.310 nan 0.000 0.522 15 P HA 0.135 nan 4.420 nan 0.000 0.271 15 P C 1.293 178.661 177.300 0.115 0.000 1.197 15 P CA 1.823 65.072 63.100 0.248 0.000 0.777 15 P CB -0.116 31.674 31.700 0.149 0.000 0.827 16 G N 0.130 108.972 108.800 0.069 0.000 2.417 16 G HA2 -0.269 3.692 3.960 0.002 0.000 0.233 16 G HA3 -0.269 3.692 3.960 0.002 0.000 0.233 16 G C 0.318 175.214 174.900 -0.006 0.000 1.103 16 G CA 0.078 45.188 45.100 0.017 0.000 0.647 16 G HN 0.585 nan 8.290 nan 0.000 0.512 17 E N 0.587 120.793 120.200 0.010 0.000 2.435 17 E HA 0.365 4.716 4.350 0.002 0.000 0.256 17 E C 0.584 177.151 176.600 -0.054 0.000 1.245 17 E CA -0.275 56.118 56.400 -0.013 0.000 0.989 17 E CB 0.500 30.205 29.700 0.009 0.000 0.983 17 E HN 0.405 nan 8.360 nan 0.000 0.480 18 R N 0.092 120.555 120.500 -0.062 0.000 2.338 18 R HA 0.471 4.813 4.340 0.002 0.000 0.317 18 R C -1.466 174.776 176.300 -0.097 0.000 0.968 18 R CA -0.320 55.724 56.100 -0.093 0.000 0.849 18 R CB 1.170 31.421 30.300 -0.081 0.000 1.128 18 R HN 0.478 nan 8.270 nan 0.000 0.448 19 A N 3.149 125.885 122.820 -0.139 0.000 2.318 19 A HA 0.490 4.812 4.320 0.002 0.000 0.324 19 A C -0.824 176.669 177.584 -0.152 0.000 1.170 19 A CA -0.515 51.440 52.037 -0.136 0.000 0.810 19 A CB 1.710 20.606 19.000 -0.173 0.000 1.198 19 A HN 0.673 nan 8.150 nan 0.000 0.484 20 T N 3.858 118.348 114.554 -0.107 0.000 2.786 20 T HA 0.554 4.905 4.350 0.002 0.000 0.283 20 T C -0.261 174.395 174.700 -0.074 0.000 0.992 20 T CA -0.219 61.818 62.100 -0.105 0.000 0.954 20 T CB 0.437 69.269 68.868 -0.060 0.000 0.934 20 T HN 0.470 nan 8.240 nan 0.000 0.440 21 L N 2.048 123.202 121.223 -0.115 0.000 2.334 21 L HA 0.797 5.139 4.340 0.002 0.000 0.270 21 L C 0.312 177.253 176.870 0.118 0.000 1.018 21 L CA -0.934 53.901 54.840 -0.008 0.000 0.811 21 L CB 1.887 43.901 42.059 -0.075 0.000 1.271 21 L HN 0.571 nan 8.230 nan 0.000 0.443 22 S N 0.377 116.227 115.700 0.251 0.000 2.536 22 S HA 0.516 4.988 4.470 0.002 0.000 0.287 22 S C -1.339 173.483 174.600 0.369 0.000 1.101 22 S CA -0.484 57.896 58.200 0.301 0.000 0.950 22 S CB 1.668 64.976 63.200 0.181 0.000 1.056 22 S HN 0.729 nan 8.310 nan 0.000 0.481 23 c N 5.881 124.713 118.600 0.387 0.000 2.442 23 c HA 0.729 5.301 4.570 0.002 0.000 0.335 23 c C -0.423 173.827 174.090 0.266 0.000 1.134 23 c CA -0.532 55.935 56.329 0.230 0.000 1.344 23 c CB -0.143 42.353 42.510 -0.022 0.000 1.956 23 c HN 1.073 nan 8.230 nan 0.000 0.438 24 R N 4.232 124.844 120.500 0.187 0.000 2.604 24 R HA 0.868 5.209 4.340 0.002 0.000 0.287 24 R C -0.363 176.019 176.300 0.137 0.000 0.970 24 R CA -0.045 56.158 56.100 0.172 0.000 0.946 24 R CB 1.621 31.993 30.300 0.120 0.000 1.127 24 R HN 0.869 nan 8.270 nan 0.000 0.473 25 A N 0.989 123.892 122.820 0.138 0.000 2.387 25 A HA 0.389 4.710 4.320 0.002 0.000 0.298 25 A C 0.253 177.879 177.584 0.070 0.000 1.165 25 A CA -0.442 51.655 52.037 0.101 0.000 0.814 25 A CB 1.612 20.687 19.000 0.125 0.000 1.357 25 A HN 0.869 nan 8.150 nan 0.000 0.443 26 S N -0.958 114.772 115.700 0.050 0.000 2.478 26 S HA 0.178 4.649 4.470 0.002 0.000 0.222 26 S C 0.569 175.186 174.600 0.029 0.000 1.008 26 S CA 0.409 58.630 58.200 0.035 0.000 0.928 26 S CB -0.156 63.059 63.200 0.024 0.000 0.781 26 S HN 0.690 nan 8.310 nan 0.000 0.518 27 Q N 0.114 119.936 119.800 0.036 0.000 2.687 27 Q HA 0.563 4.905 4.340 0.002 0.000 0.305 27 Q C -1.109 174.922 176.000 0.051 0.000 1.006 27 Q CA -0.776 55.044 55.803 0.029 0.000 0.763 27 Q CB 1.418 30.163 28.738 0.012 0.000 1.506 27 Q HN 0.114 nan 8.270 nan 0.000 0.459 28 S N -0.134 115.592 115.700 0.043 0.000 2.576 28 S HA 0.263 4.734 4.470 0.002 0.000 0.276 28 S C 0.293 174.947 174.600 0.090 0.000 1.339 28 S CA -0.165 58.074 58.200 0.065 0.000 1.039 28 S CB 0.519 63.742 63.200 0.038 0.000 0.902 28 S HN 0.535 nan 8.310 nan 0.000 0.516 29 V N 1.475 121.488 119.914 0.166 0.000 3.276 29 V HA 0.377 4.498 4.120 0.002 0.000 0.319 29 V C 0.394 176.650 176.094 0.269 0.000 1.476 29 V CA 0.573 62.977 62.300 0.173 0.000 1.097 29 V CB -1.161 30.751 31.823 0.148 0.000 0.988 29 V HN 1.329 nan 8.190 nan 0.000 0.473 30 S N 1.214 117.049 115.700 0.224 0.000 3.961 30 S HA -0.300 4.171 4.470 0.002 0.000 0.627 30 S C 0.597 175.345 174.600 0.246 0.000 2.148 30 S CA 1.167 59.464 58.200 0.161 0.000 4.099 30 S CB -2.061 61.209 63.200 0.116 0.000 0.219 30 S HN 1.528 nan 8.310 nan 0.000 0.744 31 S N 0.297 116.031 115.700 0.056 0.000 2.525 31 S HA 0.509 4.980 4.470 0.002 0.000 0.242 31 S C -0.585 173.973 174.600 -0.071 0.000 1.164 31 S CA -0.203 58.057 58.200 0.099 0.000 1.154 31 S CB -0.136 63.042 63.200 -0.037 0.000 0.875 31 S HN 0.510 nan 8.310 nan 0.000 0.482 32 Y N 0.765 121.111 120.300 0.077 0.000 2.571 32 Y HA 0.424 4.976 4.550 0.002 0.000 0.275 32 Y C 0.158 175.981 175.900 -0.128 0.000 1.179 32 Y CA -0.712 57.392 58.100 0.005 0.000 1.242 32 Y CB 0.119 38.596 38.460 0.028 0.000 1.126 32 Y HN 0.273 nan 8.280 nan 0.000 0.524 33 L N 0.858 121.954 121.223 -0.212 0.000 2.305 33 L HA 0.668 5.010 4.340 0.002 0.000 0.281 33 L C 0.133 176.799 176.870 -0.340 0.000 1.085 33 L CA -0.235 54.306 54.840 -0.499 0.000 0.813 33 L CB 0.569 41.869 42.059 -1.266 0.000 1.157 33 L HN 0.098 nan 8.230 nan 0.000 0.436 34 A N 3.991 126.605 122.820 -0.344 0.000 2.330 34 A HA 0.746 5.067 4.320 0.002 0.000 0.329 34 A C -1.703 175.589 177.584 -0.487 0.000 1.135 34 A CA -0.527 51.343 52.037 -0.278 0.000 0.817 34 A CB 0.611 19.475 19.000 -0.226 0.000 1.269 34 A HN 0.738 nan 8.150 nan 0.000 0.469 35 W N -0.702 120.414 121.300 -0.306 0.000 2.689 35 W HA 0.663 5.325 4.660 0.002 0.000 0.340 35 W C -1.382 174.919 176.519 -0.363 0.000 1.060 35 W CA 0.151 57.389 57.345 -0.179 0.000 1.218 35 W CB 1.612 31.023 29.460 -0.082 0.000 1.410 35 W HN 0.558 nan 8.180 nan 0.000 0.528 36 Y N 1.413 121.986 120.300 0.455 0.000 2.373 36 Y HA 0.266 4.817 4.550 0.003 0.000 0.336 36 Y C -0.131 175.965 175.900 0.327 0.000 0.979 36 Y CA -1.320 56.992 58.100 0.353 0.000 1.080 36 Y CB 2.079 40.766 38.460 0.377 0.000 1.190 36 Y HN 0.288 nan 8.280 nan 0.000 0.446 37 Q N 3.467 123.455 119.800 0.313 0.000 2.290 37 Q HA 0.325 4.667 4.340 0.002 0.000 0.259 37 Q C -1.039 174.971 176.000 0.017 0.000 0.941 37 Q CA -0.628 55.173 55.803 -0.004 0.000 0.912 37 Q CB 1.338 30.062 28.738 -0.024 0.000 1.244 37 Q HN 0.744 nan 8.270 nan 0.000 0.441 38 Q N 4.350 124.096 119.800 -0.090 0.000 2.907 38 Q HA 0.216 4.557 4.340 0.002 0.000 0.262 38 Q C -1.052 174.922 176.000 -0.043 0.000 0.997 38 Q CA -0.285 55.524 55.803 0.010 0.000 0.797 38 Q CB 0.799 29.630 28.738 0.155 0.000 1.228 38 Q HN 0.594 nan 8.270 nan 0.000 0.466 39 K N 1.754 122.132 120.400 -0.037 0.000 2.494 39 K HA 0.032 4.353 4.320 0.002 0.000 0.273 39 K C -2.380 174.222 176.600 0.003 0.000 0.970 39 K CA -0.989 55.288 56.287 -0.016 0.000 0.963 39 K CB -0.008 32.501 32.500 0.015 0.000 0.913 39 K HN 0.296 nan 8.250 nan 0.000 0.502 40 P HA -0.087 nan 4.420 nan 0.000 0.260 40 P C 0.404 177.713 177.300 0.015 0.000 1.185 40 P CA 1.122 64.231 63.100 0.016 0.000 0.763 40 P CB 0.406 32.118 31.700 0.020 0.000 0.776 41 G N 1.897 110.705 108.800 0.013 0.000 2.168 41 G HA2 -0.291 3.671 3.960 0.002 0.000 0.263 41 G HA3 -0.291 3.671 3.960 0.002 0.000 0.263 41 G C 0.338 175.242 174.900 0.007 0.000 0.977 41 G CA 0.128 45.233 45.100 0.009 0.000 0.659 41 G HN 0.543 nan 8.290 nan 0.000 0.533 42 Q N -0.803 119.003 119.800 0.009 0.000 2.838 42 Q HA 0.803 5.145 4.340 0.002 0.000 0.189 42 Q C 0.205 176.207 176.000 0.004 0.000 1.029 42 Q CA -0.259 55.549 55.803 0.008 0.000 0.919 42 Q CB 1.326 30.073 28.738 0.015 0.000 2.121 42 Q HN 0.789 nan 8.270 nan 0.000 0.455 43 A N 0.713 123.536 122.820 0.005 0.000 2.374 43 A HA 0.655 4.976 4.320 0.002 0.000 0.317 43 A C -2.525 175.065 177.584 0.010 0.000 1.094 43 A CA -1.535 50.498 52.037 -0.007 0.000 0.765 43 A CB 0.666 19.656 19.000 -0.017 0.000 1.268 43 A HN 0.340 nan 8.150 nan 0.000 0.438 44 P HA 0.124 nan 4.420 nan 0.000 0.266 44 P C -0.470 176.891 177.300 0.103 0.000 1.180 44 P CA 0.473 63.593 63.100 0.034 0.000 0.765 44 P CB 0.279 31.895 31.700 -0.139 0.000 0.806 45 R N 2.506 123.148 120.500 0.237 0.000 2.651 45 R HA 0.492 4.834 4.340 0.002 0.000 0.278 45 R C -1.568 174.936 176.300 0.339 0.000 1.010 45 R CA -1.093 55.146 56.100 0.232 0.000 0.896 45 R CB 0.749 31.117 30.300 0.114 0.000 1.211 45 R HN 0.248 nan 8.270 nan 0.000 0.456 46 L N 4.742 126.100 121.223 0.224 0.000 2.433 46 L HA 0.159 4.500 4.340 0.002 0.000 0.275 46 L C -0.010 176.840 176.870 -0.034 0.000 1.128 46 L CA 0.294 55.141 54.840 0.012 0.000 0.875 46 L CB 0.518 42.580 42.059 0.005 0.000 1.171 46 L HN 0.834 nan 8.230 nan 0.000 0.463 47 L N 4.232 125.405 121.223 -0.085 0.000 2.496 47 L HA 0.246 4.588 4.340 0.002 0.000 0.189 47 L C -0.046 176.821 176.870 -0.006 0.000 1.308 47 L CA -0.221 54.559 54.840 -0.101 0.000 0.912 47 L CB 0.116 42.079 42.059 -0.160 0.000 1.148 47 L HN 0.402 nan 8.230 nan 0.000 0.537 48 I N 0.351 120.953 120.570 0.054 0.000 2.312 48 I HA 0.117 4.288 4.170 0.002 0.000 0.290 48 I C -0.708 175.503 176.117 0.156 0.000 1.008 48 I CA -0.452 60.916 61.300 0.114 0.000 1.226 48 I CB 0.863 38.922 38.000 0.099 0.000 1.371 48 I HN 0.058 nan 8.210 nan 0.000 0.468 49 Y N 5.001 125.302 120.300 0.000 0.000 2.331 49 Y HA 0.613 5.165 4.550 0.002 0.000 0.338 49 Y C 0.326 176.239 175.900 0.021 0.000 0.976 49 Y CA -1.056 57.029 58.100 -0.024 0.000 1.137 49 Y CB 1.072 39.507 38.460 -0.041 0.000 1.172 49 Y HN 0.701 nan 8.280 nan 0.000 0.478 50 D N 2.959 123.346 120.400 -0.022 0.000 2.330 50 D HA -0.241 4.401 4.640 0.002 0.000 0.168 50 D C 0.834 177.113 176.300 -0.035 0.000 0.992 50 D CA 1.809 55.772 54.000 -0.062 0.000 1.025 50 D CB -1.383 39.307 40.800 -0.184 0.000 1.089 50 D HN 1.495 nan 8.370 nan 0.000 0.487 51 A N -1.873 120.958 122.820 0.018 0.000 4.145 51 A HA -0.067 4.254 4.320 0.002 0.000 0.180 51 A C 1.335 178.983 177.584 0.107 0.000 1.119 51 A CA 1.577 53.713 52.037 0.166 0.000 1.726 51 A CB -1.303 17.880 19.000 0.305 0.000 0.725 51 A HN 0.659 nan 8.150 nan 0.000 0.686 52 S N -1.437 114.253 115.700 -0.016 0.000 2.348 52 S HA 0.171 4.642 4.470 0.002 0.000 0.276 52 S C 0.117 174.666 174.600 -0.086 0.000 1.027 52 S CA 0.147 58.327 58.200 -0.033 0.000 1.386 52 S CB -0.170 63.007 63.200 -0.039 0.000 1.122 52 S HN 0.494 nan 8.310 nan 0.000 0.573 53 N N 1.930 120.505 118.700 -0.209 0.000 2.530 53 N HA 0.409 5.150 4.740 0.002 0.000 0.273 53 N C -0.439 175.016 175.510 -0.092 0.000 1.173 53 N CA 0.210 53.083 53.050 -0.295 0.000 0.967 53 N CB 0.474 38.390 38.487 -0.951 0.000 1.109 53 N HN 0.158 nan 8.380 nan 0.000 0.453 54 R N 1.570 122.103 120.500 0.055 0.000 2.337 54 R HA 0.509 4.850 4.340 0.002 0.000 0.319 54 R C -0.504 175.935 176.300 0.232 0.000 0.954 54 R CA -0.672 55.511 56.100 0.137 0.000 0.840 54 R CB 1.376 31.737 30.300 0.101 0.000 1.164 54 R HN 0.568 nan 8.270 nan 0.000 0.472 55 A N 2.009 124.983 122.820 0.255 0.000 2.448 55 A HA 0.145 4.466 4.320 0.002 0.000 0.239 55 A C 0.388 178.019 177.584 0.079 0.000 1.080 55 A CA -0.267 51.855 52.037 0.141 0.000 0.779 55 A CB 0.079 19.094 19.000 0.024 0.000 1.026 55 A HN 0.798 nan 8.150 nan 0.000 0.499 56 T N -0.598 113.979 114.554 0.038 0.000 2.867 56 T HA 0.361 4.713 4.350 0.002 0.000 0.290 56 T C 1.374 176.099 174.700 0.041 0.000 1.025 56 T CA 0.630 62.751 62.100 0.036 0.000 1.146 56 T CB 0.243 69.120 68.868 0.014 0.000 1.024 56 T HN 2.502 nan 8.240 nan 0.000 0.519 57 G N 2.392 111.222 108.800 0.050 0.000 2.268 57 G HA2 -0.225 3.737 3.960 0.002 0.000 0.240 57 G HA3 -0.225 3.737 3.960 0.002 0.000 0.240 57 G C 0.171 175.119 174.900 0.080 0.000 1.010 57 G CA -0.073 45.061 45.100 0.056 0.000 0.618 57 G HN 0.838 nan 8.290 nan 0.000 0.516 58 I N 2.933 123.557 120.570 0.090 0.000 2.471 58 I HA 0.310 4.481 4.170 0.002 0.000 0.286 58 I C -1.308 174.916 176.117 0.180 0.000 1.079 58 I CA -2.713 58.668 61.300 0.136 0.000 1.398 58 I CB 0.029 38.089 38.000 0.100 0.000 1.403 58 I HN -0.046 nan 8.210 nan 0.000 0.530 59 P HA 0.166 nan 4.420 nan 0.000 0.274 59 P C 0.398 177.782 177.300 0.141 0.000 1.260 59 P CA -0.274 62.922 63.100 0.160 0.000 0.793 59 P CB 0.722 32.496 31.700 0.123 0.000 1.048 60 A N 1.103 123.944 122.820 0.035 0.000 2.123 60 A HA -0.100 4.222 4.320 0.002 0.000 0.214 60 A C 1.839 179.376 177.584 -0.079 0.000 1.152 60 A CA 0.531 52.569 52.037 0.002 0.000 0.728 60 A CB -0.773 18.220 19.000 -0.012 0.000 0.814 60 A HN 0.584 nan 8.150 nan 0.000 0.464 61 R N -1.100 119.281 120.500 -0.199 0.000 2.170 61 R HA -0.097 4.244 4.340 0.002 0.000 0.242 61 R C -0.474 175.582 176.300 -0.406 0.000 1.145 61 R CA 0.705 56.594 56.100 -0.352 0.000 0.984 61 R CB -0.716 29.271 30.300 -0.521 0.000 0.869 61 R HN 0.384 nan 8.270 nan 0.000 0.455 62 F N 1.694 121.584 119.950 -0.101 0.000 2.444 62 F HA 0.238 4.767 4.527 0.002 0.000 0.360 62 F C 0.483 176.200 175.800 -0.139 0.000 1.106 62 F CA -0.359 57.551 58.000 -0.149 0.000 1.170 62 F CB 1.321 40.251 39.000 -0.117 0.000 1.113 62 F HN -0.102 nan 8.300 nan 0.000 0.521 63 S N 2.501 118.186 115.700 -0.024 0.000 2.532 63 S HA 0.846 5.318 4.470 0.002 0.000 0.299 63 S C -0.307 174.224 174.600 -0.115 0.000 1.105 63 S CA -0.496 57.669 58.200 -0.059 0.000 1.018 63 S CB 1.158 64.312 63.200 -0.075 0.000 1.021 63 S HN 0.864 nan 8.310 nan 0.000 0.483 64 G N 2.060 110.817 108.800 -0.071 0.000 2.448 64 G HA2 0.723 4.685 3.960 0.002 0.000 0.324 64 G HA3 0.723 4.685 3.960 0.002 0.000 0.324 64 G C -0.966 173.961 174.900 0.045 0.000 1.203 64 G CA -0.628 44.444 45.100 -0.047 0.000 0.954 64 G HN 1.121 nan 8.290 nan 0.000 0.480 65 S N -1.001 114.776 115.700 0.128 0.000 2.615 65 S HA 0.949 5.420 4.470 0.002 0.000 0.269 65 S C -0.160 174.556 174.600 0.194 0.000 1.161 65 S CA -0.315 57.956 58.200 0.118 0.000 0.817 65 S CB 1.598 64.817 63.200 0.031 0.000 1.131 65 S HN 2.515 nan 8.310 nan 0.000 0.467 66 G N -0.277 108.531 108.800 0.014 0.000 2.459 66 G HA2 0.438 4.399 3.960 0.002 0.000 0.685 66 G HA3 0.438 4.399 3.960 0.002 0.000 0.685 66 G C -0.701 173.926 174.900 -0.454 0.000 1.303 66 G CA -0.091 44.828 45.100 -0.302 0.000 0.907 66 G HN 2.070 nan 8.290 nan 0.000 0.632 67 S N 0.122 115.408 115.700 -0.690 0.000 2.584 67 S HA 0.884 5.356 4.470 0.002 0.000 0.280 67 S C 0.702 175.073 174.600 -0.382 0.000 1.162 67 S CA 1.209 59.167 58.200 -0.404 0.000 0.951 67 S CB 1.017 64.122 63.200 -0.158 0.000 1.108 67 S HN 3.156 nan 8.310 nan 0.000 0.464 68 G N 3.590 112.270 108.800 -0.199 0.000 2.964 68 G HA2 -0.208 3.753 3.960 0.002 0.000 0.229 68 G HA3 -0.208 3.753 3.960 0.002 0.000 0.229 68 G C 0.893 175.799 174.900 0.010 0.000 1.395 68 G CA 0.869 45.923 45.100 -0.077 0.000 1.060 68 G HN 1.969 nan 8.290 nan 0.000 0.568 69 T N -1.861 112.667 114.554 -0.043 0.000 3.004 69 T HA 0.277 4.629 4.350 0.002 0.000 0.243 69 T C 0.630 175.381 174.700 0.085 0.000 1.020 69 T CA 1.416 63.563 62.100 0.077 0.000 1.145 69 T CB 0.165 69.061 68.868 0.047 0.000 0.876 69 T HN 0.455 nan 8.240 nan 0.000 0.449 70 D N 1.104 121.442 120.400 -0.104 0.000 2.277 70 D HA 0.491 5.132 4.640 0.002 0.000 0.249 70 D C -1.144 174.982 176.300 -0.290 0.000 1.134 70 D CA 0.017 53.977 54.000 -0.066 0.000 0.863 70 D CB 0.907 41.679 40.800 -0.046 0.000 1.143 70 D HN 0.237 nan 8.370 nan 0.000 0.458 71 F N -0.081 119.938 119.950 0.114 0.000 2.679 71 F HA 0.445 4.974 4.527 0.002 0.000 0.341 71 F C 0.527 176.460 175.800 0.222 0.000 1.095 71 F CA -0.665 57.442 58.000 0.178 0.000 1.004 71 F CB 2.368 41.511 39.000 0.238 0.000 1.388 71 F HN -0.008 nan 8.300 nan 0.000 0.505 72 T N 1.694 116.531 114.554 0.471 0.000 3.435 72 T HA 0.438 4.789 4.350 0.002 0.000 0.344 72 T C -2.186 172.508 174.700 -0.010 0.000 1.211 72 T CA -0.426 61.811 62.100 0.228 0.000 1.104 72 T CB 0.882 69.803 68.868 0.088 0.000 1.196 72 T HN 0.508 nan 8.240 nan 0.000 0.471 73 L N 4.592 125.558 121.223 -0.428 0.000 2.309 73 L HA 0.859 5.200 4.340 0.002 0.000 0.282 73 L C -0.470 176.106 176.870 -0.489 0.000 1.036 73 L CA 0.299 54.598 54.840 -0.901 0.000 0.806 73 L CB 1.710 42.575 42.059 -1.989 0.000 1.220 73 L HN 0.652 nan 8.230 nan 0.000 0.429 74 T N 6.586 120.930 114.554 -0.350 0.000 2.890 74 T HA 0.538 4.890 4.350 0.002 0.000 0.295 74 T C -0.261 174.299 174.700 -0.233 0.000 0.993 74 T CA -0.071 61.882 62.100 -0.245 0.000 0.979 74 T CB 0.650 69.421 68.868 -0.163 0.000 0.967 74 T HN 0.439 nan 8.240 nan 0.000 0.441 75 I N 3.324 123.733 120.570 -0.267 0.000 2.347 75 I HA 0.178 4.349 4.170 0.002 0.000 0.283 75 I C 1.692 177.645 176.117 -0.274 0.000 1.058 75 I CA -0.504 60.590 61.300 -0.343 0.000 1.202 75 I CB 1.166 38.944 38.000 -0.369 0.000 1.386 75 I HN 0.729 nan 8.210 nan 0.000 0.475 76 S N 3.325 118.877 115.700 -0.245 0.000 2.368 76 S HA -0.105 4.366 4.470 0.002 0.000 0.224 76 S C 1.070 175.577 174.600 -0.154 0.000 1.029 76 S CA 0.831 58.927 58.200 -0.173 0.000 0.988 76 S CB -0.122 62.992 63.200 -0.142 0.000 0.838 76 S HN 0.646 nan 8.310 nan 0.000 0.462 77 S N 1.389 116.980 115.700 -0.182 0.000 2.406 77 S HA 0.523 4.995 4.470 0.002 0.000 0.224 77 S C -0.390 174.122 174.600 -0.146 0.000 1.426 77 S CA -0.875 57.245 58.200 -0.132 0.000 1.179 77 S CB 0.005 63.141 63.200 -0.107 0.000 1.042 77 S HN 0.431 nan 8.310 nan 0.000 0.479 78 L N 3.352 124.498 121.223 -0.128 0.000 2.578 78 L HA 0.160 4.501 4.340 0.002 0.000 0.279 78 L C 0.494 177.368 176.870 0.007 0.000 1.227 78 L CA 0.639 55.405 54.840 -0.123 0.000 0.900 78 L CB 0.282 42.253 42.059 -0.147 0.000 1.144 78 L HN 0.665 nan 8.230 nan 0.000 0.496 79 E N 5.109 125.325 120.200 0.027 0.000 2.227 79 E HA 0.242 4.593 4.350 0.002 0.000 0.268 79 E C -1.856 174.924 176.600 0.299 0.000 0.907 79 E CA -1.833 54.640 56.400 0.122 0.000 0.786 79 E CB 1.762 31.494 29.700 0.053 0.000 1.191 79 E HN 0.302 nan 8.360 nan 0.000 0.411 80 P HA -0.212 nan 4.420 nan 0.000 0.218 80 P C 0.488 177.975 177.300 0.311 0.000 1.146 80 P CA 1.481 64.744 63.100 0.271 0.000 0.820 80 P CB 0.403 32.156 31.700 0.089 0.000 0.778 81 E N -0.980 119.364 120.200 0.240 0.000 2.112 81 E HA -0.104 4.247 4.350 0.002 0.000 0.190 81 E C 1.432 178.191 176.600 0.265 0.000 0.979 81 E CA 0.840 57.367 56.400 0.212 0.000 0.814 81 E CB -0.857 28.942 29.700 0.164 0.000 0.762 81 E HN 0.296 nan 8.360 nan 0.000 0.460 82 D N 0.208 120.777 120.400 0.281 0.000 2.403 82 D HA -0.110 4.531 4.640 0.002 0.000 0.227 82 D C -0.402 176.025 176.300 0.212 0.000 0.995 82 D CA 0.559 54.747 54.000 0.314 0.000 0.928 82 D CB -0.220 40.675 40.800 0.158 0.000 0.887 82 D HN 0.162 nan 8.370 nan 0.000 0.529 83 F N 1.006 121.059 119.950 0.171 0.000 2.462 83 F HA 0.385 4.914 4.527 0.002 0.000 0.354 83 F C 0.864 176.686 175.800 0.038 0.000 1.192 83 F CA -0.365 57.709 58.000 0.123 0.000 1.173 83 F CB 0.430 39.474 39.000 0.073 0.000 1.402 83 F HN -0.164 nan 8.300 nan 0.000 0.595 84 A N 1.678 124.512 122.820 0.024 0.000 2.583 84 A HA 0.861 5.183 4.320 0.002 0.000 0.299 84 A C -1.425 175.964 177.584 -0.326 0.000 1.258 84 A CA -0.709 51.222 52.037 -0.177 0.000 0.682 84 A CB 0.938 19.746 19.000 -0.320 0.000 1.332 84 A HN 0.086 nan 8.150 nan 0.000 0.485 85 V N 0.848 120.533 119.914 -0.383 0.000 2.347 85 V HA 0.418 4.540 4.120 0.002 0.000 0.280 85 V C -1.424 174.336 176.094 -0.556 0.000 1.021 85 V CA -0.240 61.834 62.300 -0.376 0.000 0.847 85 V CB 0.225 31.869 31.823 -0.299 0.000 0.990 85 V HN 0.589 nan 8.190 nan 0.000 0.444 86 Y N 4.381 124.606 120.300 -0.125 0.000 2.341 86 Y HA 0.587 5.139 4.550 0.003 0.000 0.340 86 Y C -0.210 175.702 175.900 0.020 0.000 0.997 86 Y CA -0.473 57.652 58.100 0.042 0.000 1.149 86 Y CB 0.820 39.384 38.460 0.173 0.000 1.171 86 Y HN 0.528 nan 8.280 nan 0.000 0.494 87 Y N 1.976 122.554 120.300 0.464 0.000 2.420 87 Y HA 0.565 5.117 4.550 0.002 0.000 0.334 87 Y C 0.170 176.220 175.900 0.250 0.000 1.094 87 Y CA -1.585 56.733 58.100 0.364 0.000 1.126 87 Y CB 1.419 40.096 38.460 0.362 0.000 1.217 87 Y HN 0.708 nan 8.280 nan 0.000 0.462 88 c N 2.088 120.775 118.600 0.146 0.000 2.507 88 c HA 0.805 5.377 4.570 0.002 0.000 0.319 88 c C -0.879 173.107 174.090 -0.172 0.000 1.208 88 c CA -0.731 55.354 56.329 -0.407 0.000 1.619 88 c CB 1.245 43.165 42.510 -0.982 0.000 2.230 88 c HN 0.874 nan 8.230 nan 0.000 0.492 89 Q N 2.221 121.835 119.800 -0.310 0.000 2.331 89 Q HA 0.415 4.756 4.340 0.002 0.000 0.272 89 Q C -1.401 174.405 176.000 -0.322 0.000 1.062 89 Q CA -0.116 55.438 55.803 -0.414 0.000 0.806 89 Q CB 2.313 30.648 28.738 -0.672 0.000 1.312 89 Q HN 0.944 nan 8.270 nan 0.000 0.431 90 Q N 3.472 123.128 119.800 -0.240 0.000 2.245 90 Q HA 0.341 4.682 4.340 0.002 0.000 0.256 90 Q C -1.162 174.833 176.000 -0.009 0.000 0.942 90 Q CA -0.360 55.366 55.803 -0.129 0.000 0.896 90 Q CB 1.194 29.875 28.738 -0.095 0.000 1.272 90 Q HN 0.805 nan 8.270 nan 0.000 0.442 91 R N 1.357 121.891 120.500 0.058 0.000 2.782 91 R HA 0.402 4.744 4.340 0.002 0.000 0.293 91 R C -0.376 175.877 176.300 -0.078 0.000 1.333 91 R CA -0.366 55.864 56.100 0.217 0.000 1.479 91 R CB 0.389 30.850 30.300 0.268 0.000 1.306 91 R HN 0.538 nan 8.270 nan 0.000 0.654 92 S N 0.510 116.065 115.700 -0.241 0.000 2.942 92 S HA 0.159 4.630 4.470 0.002 0.000 0.220 92 S C 0.255 174.424 174.600 -0.718 0.000 0.945 92 S CA -0.083 57.762 58.200 -0.592 0.000 0.851 92 S CB 0.144 63.208 63.200 -0.227 0.000 0.820 92 S HN 0.473 nan 8.310 nan 0.000 0.624 93 N N 2.822 121.315 118.700 -0.346 0.000 2.968 93 N HA 0.243 4.984 4.740 0.002 0.000 0.271 93 N C -1.307 174.111 175.510 -0.154 0.000 1.174 93 N CA -0.237 52.636 53.050 -0.296 0.000 1.096 93 N CB -0.139 38.249 38.487 -0.166 0.000 1.403 93 N HN 0.469 nan 8.380 nan 0.000 0.522 94 W N 2.669 123.939 121.300 -0.049 0.000 2.335 94 W HA 0.665 5.327 4.660 0.002 0.000 0.307 94 W C -2.368 174.004 176.519 -0.245 0.000 1.117 94 W CA -2.536 54.739 57.345 -0.118 0.000 1.228 94 W CB -0.443 29.189 29.460 0.287 0.000 1.240 94 W HN 0.160 nan 8.180 nan 0.000 0.468 95 P HA 0.552 nan 4.420 nan 0.000 0.287 95 P C -2.541 174.591 177.300 -0.280 0.000 1.292 95 P CA -1.568 61.217 63.100 -0.525 0.000 0.879 95 P CB 1.470 32.771 31.700 -0.666 0.000 1.214 96 P HA 0.230 nan 4.420 nan 0.000 0.288 96 P C -1.072 176.056 177.300 -0.286 0.000 1.267 96 P CA -0.460 62.393 63.100 -0.411 0.000 0.815 96 P CB 0.478 32.050 31.700 -0.213 0.000 0.989 97 W N 2.176 123.501 121.300 0.041 0.000 2.419 97 W HA 0.387 5.048 4.660 0.002 0.000 0.312 97 W C 0.739 177.238 176.519 -0.033 0.000 1.323 97 W CA -0.606 56.731 57.345 -0.014 0.000 1.293 97 W CB -0.541 28.895 29.460 -0.041 0.000 1.324 97 W HN 0.282 nan 8.180 nan 0.000 0.512 98 T N 0.321 114.929 114.554 0.091 0.000 2.928 98 T HA 0.687 5.039 4.350 0.002 0.000 0.284 98 T C -0.768 173.937 174.700 0.008 0.000 1.008 98 T CA -0.695 61.459 62.100 0.091 0.000 1.057 98 T CB 1.223 70.122 68.868 0.052 0.000 1.018 98 T HN 0.277 nan 8.240 nan 0.000 0.493 99 F N -0.095 119.873 119.950 0.031 0.000 2.575 99 F HA 0.667 5.196 4.527 0.003 0.000 0.330 99 F C 1.120 176.943 175.800 0.039 0.000 1.056 99 F CA -0.644 57.364 58.000 0.013 0.000 0.964 99 F CB 1.854 40.816 39.000 -0.063 0.000 1.258 99 F HN 0.974 nan 8.300 nan 0.000 0.484 100 G N 0.064 109.049 108.800 0.308 0.000 2.476 100 G HA2 0.388 4.349 3.960 0.002 0.000 0.269 100 G HA3 0.388 4.349 3.960 0.002 0.000 0.269 100 G C -0.395 174.692 174.900 0.312 0.000 1.195 100 G CA -0.584 44.654 45.100 0.230 0.000 0.843 100 G HN 0.615 nan 8.290 nan 0.000 0.545 101 Q N 0.182 120.120 119.800 0.229 0.000 2.387 101 Q HA 0.411 4.753 4.340 0.002 0.000 0.211 101 Q C 1.062 177.215 176.000 0.256 0.000 0.952 101 Q CA 0.028 55.969 55.803 0.230 0.000 0.957 101 Q CB -0.456 28.370 28.738 0.147 0.000 1.002 101 Q HN 1.354 nan 8.270 nan 0.000 0.502 102 G N -0.574 108.390 108.800 0.273 0.000 2.758 102 G HA2 -0.068 3.894 3.960 0.002 0.000 0.686 102 G HA3 -0.068 3.894 3.960 0.002 0.000 0.686 102 G C -0.659 174.266 174.900 0.042 0.000 1.389 102 G CA -0.452 44.660 45.100 0.020 0.000 0.845 102 G HN 0.240 nan 8.290 nan 0.000 0.572 103 T N 1.841 116.391 114.554 -0.006 0.000 3.071 103 T HA 0.498 4.849 4.350 0.002 0.000 0.311 103 T C -0.435 174.306 174.700 0.068 0.000 1.042 103 T CA -0.765 61.388 62.100 0.089 0.000 1.028 103 T CB 1.707 70.683 68.868 0.182 0.000 1.068 103 T HN 0.612 nan 8.240 nan 0.000 0.451 104 K N 2.962 123.408 120.400 0.076 0.000 2.263 104 K HA 0.484 4.806 4.320 0.002 0.000 0.272 104 K C -0.601 176.079 176.600 0.133 0.000 1.033 104 K CA -0.547 55.785 56.287 0.076 0.000 0.884 104 K CB 1.486 34.027 32.500 0.067 0.000 1.107 104 K HN 0.382 nan 8.250 nan 0.000 0.460 105 V N 4.288 124.300 119.914 0.164 0.000 2.356 105 V HA 0.106 4.228 4.120 0.002 0.000 0.258 105 V C 0.399 176.673 176.094 0.300 0.000 1.065 105 V CA -0.298 62.091 62.300 0.149 0.000 0.935 105 V CB 0.429 32.286 31.823 0.058 0.000 1.061 105 V HN 0.685 nan 8.190 nan 0.000 0.484 106 E N 3.174 123.557 120.200 0.305 0.000 2.283 106 E HA 0.558 4.910 4.350 0.002 0.000 0.267 106 E C -0.420 176.423 176.600 0.405 0.000 1.045 106 E CA -0.580 56.013 56.400 0.322 0.000 0.884 106 E CB 1.843 31.638 29.700 0.158 0.000 1.106 106 E HN 0.623 nan 8.360 nan 0.000 0.408 107 I N 2.328 122.951 120.570 0.089 0.000 2.664 107 I HA 0.217 4.388 4.170 0.002 0.000 0.308 107 I C -0.047 176.021 176.117 -0.080 0.000 0.984 107 I CA -0.300 60.903 61.300 -0.162 0.000 1.213 107 I CB 0.863 38.518 38.000 -0.574 0.000 1.379 107 I HN 0.651 nan 8.210 nan 0.000 0.501 111 V N 1.372 121.459 119.914 0.288 0.000 2.425 111 V HA 0.535 4.656 4.120 0.002 0.000 0.276 111 V C 0.418 176.661 176.094 0.247 0.000 1.017 111 V CA 0.684 63.175 62.300 0.318 0.000 1.062 111 V CB -0.419 31.540 31.823 0.226 0.000 0.997 111 V HN 1.323 nan 8.190 nan 0.000 0.476 112 A N 6.631 129.619 122.820 0.281 0.000 2.330 112 A HA 0.874 5.196 4.320 0.002 0.000 0.313 112 A C 0.138 177.782 177.584 0.099 0.000 1.124 112 A CA -0.124 52.015 52.037 0.171 0.000 0.774 112 A CB 1.367 20.456 19.000 0.149 0.000 1.198 112 A HN 1.452 nan 8.150 nan 0.000 0.465 113 A N 4.276 127.106 122.820 0.017 0.000 2.445 113 A HA 0.632 4.953 4.320 0.002 0.000 0.242 113 A C -2.111 175.363 177.584 -0.183 0.000 1.075 113 A CA -1.093 50.854 52.037 -0.150 0.000 0.777 113 A CB -0.318 18.648 19.000 -0.056 0.000 1.013 113 A HN 0.636 nan 8.150 nan 0.000 0.493 114 P HA 0.180 nan 4.420 nan 0.000 0.275 114 P C -0.711 176.463 177.300 -0.211 0.000 1.228 114 P CA -0.172 62.780 63.100 -0.246 0.000 0.786 114 P CB 0.986 32.292 31.700 -0.658 0.000 0.927 115 S N 1.426 117.032 115.700 -0.157 0.000 2.410 115 S HA 0.297 4.768 4.470 0.002 0.000 0.304 115 S C 0.323 174.593 174.600 -0.549 0.000 1.095 115 S CA -0.668 57.348 58.200 -0.306 0.000 1.089 115 S CB 0.334 63.422 63.200 -0.187 0.000 0.968 115 S HN 0.217 nan 8.310 nan 0.000 0.480 116 V N 4.596 124.141 119.914 -0.615 0.000 2.509 116 V HA 0.578 4.699 4.120 0.002 0.000 0.284 116 V C -0.593 174.988 176.094 -0.855 0.000 1.047 116 V CA -0.331 61.613 62.300 -0.594 0.000 0.952 116 V CB 0.395 32.002 31.823 -0.361 0.000 0.988 116 V HN 0.729 nan 8.190 nan 0.000 0.469 117 F N 3.719 123.565 119.950 -0.175 0.000 2.613 117 F HA 0.710 5.238 4.527 0.002 0.000 0.314 117 F C -0.261 175.289 175.800 -0.416 0.000 1.075 117 F CA -0.801 57.010 58.000 -0.314 0.000 0.945 117 F CB 1.881 40.633 39.000 -0.414 0.000 1.310 117 F HN 0.295 nan 8.300 nan 0.000 0.467 118 I N 0.951 121.323 120.570 -0.330 0.000 2.828 118 I HA 0.609 4.780 4.170 0.002 0.000 0.302 118 I C -1.878 173.921 176.117 -0.530 0.000 1.101 118 I CA -0.759 60.406 61.300 -0.225 0.000 1.031 118 I CB 2.026 40.103 38.000 0.128 0.000 1.231 118 I HN 0.428 nan 8.210 nan 0.000 0.427 119 F N 6.160 126.172 119.950 0.105 0.000 2.553 119 F HA 0.511 5.039 4.527 0.002 0.000 0.335 119 F C -2.349 173.336 175.800 -0.192 0.000 1.148 119 F CA -2.192 55.771 58.000 -0.062 0.000 0.963 119 F CB 1.158 40.158 39.000 -0.001 0.000 1.217 119 F HN 0.168 nan 8.300 nan 0.000 0.441 120 P HA 0.178 nan 4.420 nan 0.000 0.270 120 P C -2.451 174.782 177.300 -0.113 0.000 1.223 120 P CA -0.845 61.995 63.100 -0.433 0.000 0.785 120 P CB 0.221 31.560 31.700 -0.602 0.000 0.923 121 P HA 0.045 nan 4.420 nan 0.000 0.272 121 P C 0.316 177.557 177.300 -0.098 0.000 1.230 121 P CA -0.075 62.919 63.100 -0.175 0.000 0.788 121 P CB 0.315 31.766 31.700 -0.414 0.000 0.949 122 S N 0.300 115.945 115.700 -0.092 0.000 2.329 122 S HA 0.067 4.538 4.470 0.002 0.000 0.234 122 S C 0.731 175.311 174.600 -0.034 0.000 1.288 122 S CA 0.838 59.005 58.200 -0.055 0.000 0.988 122 S CB -0.198 62.967 63.200 -0.059 0.000 0.924 122 S HN 0.537 nan 8.310 nan 0.000 0.479 123 D N -1.623 118.764 120.400 -0.021 0.000 2.318 123 D HA 0.071 4.712 4.640 0.002 0.000 0.294 123 D C 1.537 177.831 176.300 -0.010 0.000 1.091 123 D CA 0.130 54.129 54.000 -0.001 0.000 0.883 123 D CB -0.380 40.429 40.800 0.014 0.000 1.545 123 D HN 0.586 nan 8.370 nan 0.000 0.513 124 E N 0.311 120.500 120.200 -0.019 0.000 2.265 124 E HA -0.182 4.170 4.350 0.002 0.000 0.196 124 E C 1.607 178.190 176.600 -0.027 0.000 0.996 124 E CA 0.708 57.096 56.400 -0.020 0.000 0.832 124 E CB 0.225 29.910 29.700 -0.024 0.000 0.756 124 E HN 0.396 nan 8.360 nan 0.000 0.491 125 Q N 0.053 119.829 119.800 -0.040 0.000 2.107 125 Q HA -0.032 4.309 4.340 0.002 0.000 0.195 125 Q C 1.943 177.916 176.000 -0.044 0.000 0.964 125 Q CA 0.246 56.018 55.803 -0.051 0.000 0.833 125 Q CB 0.084 28.774 28.738 -0.079 0.000 0.910 125 Q HN 0.245 nan 8.270 nan 0.000 0.465 126 L N 2.062 123.259 121.223 -0.042 0.000 2.879 126 L HA -0.167 4.175 4.340 0.002 0.000 0.254 126 L C 1.808 178.681 176.870 0.006 0.000 1.157 126 L CA 0.988 55.818 54.840 -0.018 0.000 0.886 126 L CB -0.132 41.934 42.059 0.011 0.000 1.076 126 L HN 0.248 nan 8.230 nan 0.000 0.446 127 K N -2.601 117.797 120.400 -0.003 0.000 2.350 127 K HA 0.064 4.385 4.320 0.002 0.000 0.196 127 K C 2.168 178.768 176.600 0.000 0.000 1.084 127 K CA 0.841 57.131 56.287 0.004 0.000 0.967 127 K CB -0.218 32.283 32.500 0.002 0.000 0.950 127 K HN 0.120 nan 8.250 nan 0.000 0.512 128 S N 0.800 116.496 115.700 -0.008 0.000 2.382 128 S HA -0.030 4.442 4.470 0.002 0.000 0.228 128 S C 1.555 176.152 174.600 -0.005 0.000 1.027 128 S CA 1.680 59.875 58.200 -0.009 0.000 0.991 128 S CB -0.416 62.774 63.200 -0.016 0.000 0.823 128 S HN 0.678 nan 8.310 nan 0.000 0.469 129 G N -1.208 107.589 108.800 -0.005 0.000 2.370 129 G HA2 -0.022 3.939 3.960 0.002 0.000 0.174 129 G HA3 -0.022 3.939 3.960 0.002 0.000 0.174 129 G C 0.094 174.991 174.900 -0.004 0.000 1.002 129 G CA 0.071 45.173 45.100 0.003 0.000 0.730 129 G HN 0.642 nan 8.290 nan 0.000 0.497 130 T N 0.489 115.027 114.554 -0.028 0.000 2.908 130 T HA 0.788 5.140 4.350 0.002 0.000 0.290 130 T C -0.446 174.190 174.700 -0.107 0.000 1.034 130 T CA 0.416 62.484 62.100 -0.053 0.000 1.010 130 T CB 1.920 70.756 68.868 -0.054 0.000 1.068 130 T HN 1.342 nan 8.240 nan 0.000 0.481 131 A N 1.502 124.221 122.820 -0.168 0.000 2.343 131 A HA 0.726 5.048 4.320 0.002 0.000 0.308 131 A C -0.363 177.033 177.584 -0.315 0.000 1.092 131 A CA -0.595 51.241 52.037 -0.334 0.000 0.751 131 A CB 1.402 20.023 19.000 -0.633 0.000 1.203 131 A HN 0.598 nan 8.150 nan 0.000 0.452 132 S N 1.614 117.147 115.700 -0.278 0.000 2.594 132 S HA 0.493 4.965 4.470 0.002 0.000 0.322 132 S C -0.247 174.228 174.600 -0.209 0.000 1.085 132 S CA -0.360 57.708 58.200 -0.219 0.000 1.116 132 S CB 0.500 63.621 63.200 -0.131 0.000 0.979 132 S HN 0.646 nan 8.310 nan 0.000 0.465 133 V N 4.742 124.493 119.914 -0.272 0.000 2.546 133 V HA 0.528 4.649 4.120 0.002 0.000 0.284 133 V C 0.004 176.107 176.094 0.016 0.000 1.050 133 V CA -0.571 61.642 62.300 -0.145 0.000 0.981 133 V CB 1.317 32.967 31.823 -0.289 0.000 0.990 133 V HN 0.568 nan 8.190 nan 0.000 0.474 134 V N 3.151 123.271 119.914 0.343 0.000 2.656 134 V HA 0.454 4.575 4.120 0.002 0.000 0.307 134 V C -0.281 176.236 176.094 0.705 0.000 1.051 134 V CA -0.517 62.099 62.300 0.527 0.000 0.893 134 V CB 1.820 33.889 31.823 0.411 0.000 0.999 134 V HN 1.033 nan 8.190 nan 0.000 0.426 135 c N 5.795 124.776 118.600 0.636 0.000 2.456 135 c HA 0.856 5.428 4.570 0.002 0.000 0.325 135 c C -0.650 173.566 174.090 0.210 0.000 1.217 135 c CA -0.469 55.988 56.329 0.213 0.000 1.687 135 c CB 0.893 43.187 42.510 -0.360 0.000 2.270 135 c HN 0.859 nan 8.230 nan 0.000 0.499 136 L N 6.122 127.444 121.223 0.166 0.000 2.349 136 L HA 0.722 5.063 4.340 0.002 0.000 0.278 136 L C -1.364 175.579 176.870 0.123 0.000 0.996 136 L CA -0.171 54.819 54.840 0.249 0.000 0.825 136 L CB 1.373 43.722 42.059 0.483 0.000 1.243 136 L HN 0.562 nan 8.230 nan 0.000 0.412 137 L N 5.473 126.760 121.223 0.106 0.000 2.283 137 L HA 0.461 4.803 4.340 0.002 0.000 0.281 137 L C 0.141 177.175 176.870 0.274 0.000 1.033 137 L CA 0.214 55.053 54.840 -0.001 0.000 0.848 137 L CB 0.772 42.684 42.059 -0.245 0.000 1.226 137 L HN 0.653 nan 8.230 nan 0.000 0.429 138 N N 3.233 122.073 118.700 0.234 0.000 2.499 138 N HA 0.164 4.906 4.740 0.002 0.000 0.281 138 N C -0.506 175.204 175.510 0.334 0.000 1.098 138 N CA -0.598 52.640 53.050 0.314 0.000 0.979 138 N CB 0.551 39.239 38.487 0.336 0.000 1.121 138 N HN 0.542 nan 8.380 nan 0.000 0.466 139 N N 2.537 121.387 118.700 0.250 0.000 2.665 139 N HA -0.245 4.496 4.740 0.002 0.000 0.306 139 N C -1.435 174.189 175.510 0.190 0.000 1.244 139 N CA 1.211 54.332 53.050 0.119 0.000 0.715 139 N CB -0.868 37.668 38.487 0.083 0.000 1.011 139 N HN 0.410 nan 8.380 nan 0.000 0.547 140 F N 0.045 120.046 119.950 0.086 0.000 2.619 140 F HA 0.682 5.210 4.527 0.002 0.000 0.308 140 F C -1.328 174.634 175.800 0.269 0.000 1.097 140 F CA -1.384 56.642 58.000 0.043 0.000 0.953 140 F CB 1.160 40.025 39.000 -0.224 0.000 1.287 140 F HN 0.172 nan 8.300 nan 0.000 0.446 141 Y N 4.126 124.589 120.300 0.272 0.000 2.442 141 Y HA 0.714 5.265 4.550 0.002 0.000 0.344 141 Y C -2.828 173.330 175.900 0.429 0.000 0.976 141 Y CA -2.362 55.918 58.100 0.301 0.000 1.040 141 Y CB 2.889 41.447 38.460 0.164 0.000 1.228 141 Y HN 0.530 nan 8.280 nan 0.000 0.451 142 P HA 0.239 nan 4.420 nan 0.000 0.302 142 P C 0.051 177.238 177.300 -0.189 0.000 1.307 142 P CA -0.078 62.432 63.100 -0.983 0.000 0.754 142 P CB 1.540 32.661 31.700 -0.965 0.000 1.298 143 R N 0.050 120.345 120.500 -0.342 0.000 2.082 143 R HA -0.074 4.267 4.340 0.002 0.000 0.228 143 R C 0.333 176.616 176.300 -0.029 0.000 1.140 143 R CA 1.047 56.918 56.100 -0.382 0.000 0.920 143 R CB -0.814 28.997 30.300 -0.815 0.000 0.828 143 R HN 0.508 nan 8.270 nan 0.000 0.430 144 E N 1.143 121.269 120.200 -0.122 0.000 3.379 144 E HA -0.021 4.330 4.350 0.002 0.000 0.257 144 E C -0.829 175.748 176.600 -0.039 0.000 0.882 144 E CA 1.062 57.414 56.400 -0.079 0.000 0.962 144 E CB 0.012 29.642 29.700 -0.117 0.000 0.900 144 E HN 0.477 nan 8.360 nan 0.000 0.560 145 A N 2.817 125.637 122.820 0.000 0.000 2.581 145 A HA 0.416 4.737 4.320 0.002 0.000 0.309 145 A C -0.766 176.798 177.584 -0.035 0.000 1.022 145 A CA -0.600 51.426 52.037 -0.018 0.000 0.833 145 A CB 0.887 19.941 19.000 0.090 0.000 1.208 145 A HN 0.673 nan 8.150 nan 0.000 0.388 146 K N 0.668 121.030 120.400 -0.065 0.000 2.433 146 K HA 0.894 5.216 4.320 0.002 0.000 0.252 146 K C -1.345 175.194 176.600 -0.101 0.000 1.015 146 K CA -0.844 55.406 56.287 -0.061 0.000 0.860 146 K CB 2.188 34.671 32.500 -0.029 0.000 1.359 146 K HN 0.679 nan 8.250 nan 0.000 0.452 147 V N 1.542 121.395 119.914 -0.101 0.000 2.513 147 V HA 0.341 4.463 4.120 0.002 0.000 0.299 147 V C -0.874 175.145 176.094 -0.126 0.000 1.035 147 V CA -0.627 61.566 62.300 -0.179 0.000 0.889 147 V CB 1.254 32.903 31.823 -0.290 0.000 0.988 147 V HN 0.823 nan 8.190 nan 0.000 0.440 148 Q N 3.507 123.219 119.800 -0.147 0.000 2.381 148 Q HA 0.329 4.671 4.340 0.002 0.000 0.263 148 Q C -1.355 174.631 176.000 -0.023 0.000 1.030 148 Q CA -0.515 55.267 55.803 -0.036 0.000 0.772 148 Q CB 0.980 29.707 28.738 -0.017 0.000 1.232 148 Q HN 0.736 nan 8.270 nan 0.000 0.476 149 W N 3.018 124.328 121.300 0.018 0.000 2.126 149 W HA 0.321 4.984 4.660 0.004 0.000 0.346 149 W C 0.163 176.691 176.519 0.015 0.000 1.279 149 W CA -0.162 57.203 57.345 0.033 0.000 1.259 149 W CB 0.829 30.321 29.460 0.054 0.000 1.133 149 W HN 0.321 nan 8.180 nan 0.000 0.592 150 K N 1.494 122.103 120.400 0.348 0.000 2.581 150 K HA 0.334 4.655 4.320 0.002 0.000 0.249 150 K C -1.626 175.016 176.600 0.069 0.000 0.966 150 K CA -0.821 55.554 56.287 0.147 0.000 0.811 150 K CB 2.165 34.704 32.500 0.065 0.000 1.223 150 K HN 0.111 nan 8.250 nan 0.000 0.438 151 V N 4.089 123.984 119.914 -0.032 0.000 2.270 151 V HA 0.074 4.195 4.120 0.002 0.000 0.263 151 V C -0.902 175.060 176.094 -0.219 0.000 1.066 151 V CA -0.362 61.804 62.300 -0.224 0.000 0.857 151 V CB 0.177 31.816 31.823 -0.308 0.000 1.099 151 V HN 0.849 nan 8.190 nan 0.000 0.476 152 D N 3.872 124.136 120.400 -0.227 0.000 3.437 152 D HA -0.191 4.450 4.640 0.002 0.000 0.243 152 D C 0.604 176.856 176.300 -0.079 0.000 1.104 152 D CA 0.477 54.391 54.000 -0.144 0.000 1.009 152 D CB -1.238 39.504 40.800 -0.098 0.000 0.937 152 D HN 0.703 nan 8.370 nan 0.000 0.417 153 N N -0.684 117.978 118.700 -0.064 0.000 2.702 153 N HA -0.214 4.528 4.740 0.002 0.000 0.261 153 N C -0.566 174.929 175.510 -0.024 0.000 0.965 153 N CA 1.422 54.451 53.050 -0.035 0.000 0.795 153 N CB -0.532 37.937 38.487 -0.031 0.000 0.909 153 N HN 0.611 nan 8.380 nan 0.000 0.546 154 A N 1.300 124.105 122.820 -0.024 0.000 2.545 154 A HA 0.437 4.759 4.320 0.002 0.000 0.300 154 A C 0.508 178.094 177.584 0.003 0.000 1.252 154 A CA -0.597 51.431 52.037 -0.014 0.000 0.753 154 A CB 0.702 19.685 19.000 -0.028 0.000 1.144 154 A HN 0.305 nan 8.150 nan 0.000 0.457 155 L N 2.438 123.669 121.223 0.013 0.000 2.678 155 L HA -0.083 4.258 4.340 0.002 0.000 0.285 155 L C 0.429 177.323 176.870 0.040 0.000 1.233 155 L CA 0.427 55.285 54.840 0.031 0.000 0.920 155 L CB -0.021 42.052 42.059 0.023 0.000 1.176 155 L HN 0.645 nan 8.230 nan 0.000 0.495 156 Q N 2.228 122.072 119.800 0.074 0.000 2.214 156 Q HA 0.387 4.728 4.340 0.002 0.000 0.251 156 Q C -0.428 175.616 176.000 0.074 0.000 0.936 156 Q CA -0.211 55.635 55.803 0.072 0.000 0.894 156 Q CB 2.226 31.029 28.738 0.109 0.000 1.252 156 Q HN 0.615 nan 8.270 nan 0.000 0.448 157 S N -0.455 115.275 115.700 0.050 0.000 2.605 157 S HA 0.506 4.977 4.470 0.002 0.000 0.308 157 S C 0.314 174.938 174.600 0.041 0.000 1.113 157 S CA 0.247 58.475 58.200 0.047 0.000 1.049 157 S CB 0.764 63.983 63.200 0.032 0.000 1.001 157 S HN 0.847 nan 8.310 nan 0.000 0.480 158 G N 4.184 113.015 108.800 0.052 0.000 2.361 158 G HA2 -0.268 3.693 3.960 0.002 0.000 0.294 158 G HA3 -0.268 3.693 3.960 0.002 0.000 0.294 158 G C 0.244 175.161 174.900 0.028 0.000 1.004 158 G CA 0.794 45.920 45.100 0.044 0.000 0.870 158 G HN 0.927 nan 8.290 nan 0.000 0.510 159 N N -0.720 117.991 118.700 0.019 0.000 2.238 159 N HA 0.222 4.964 4.740 0.002 0.000 0.235 159 N C 0.479 175.961 175.510 -0.046 0.000 1.209 159 N CA 0.457 53.496 53.050 -0.019 0.000 0.879 159 N CB 0.229 38.693 38.487 -0.039 0.000 1.136 159 N HN 0.679 nan 8.380 nan 0.000 0.517 160 S N -0.677 115.034 115.700 0.018 0.000 2.726 160 S HA 0.643 5.115 4.470 0.002 0.000 0.308 160 S C -0.655 174.005 174.600 0.099 0.000 1.115 160 S CA -0.651 57.585 58.200 0.060 0.000 0.965 160 S CB 2.441 65.802 63.200 0.268 0.000 1.145 160 S HN 0.118 nan 8.310 nan 0.000 0.532 161 Q N 0.295 120.177 119.800 0.136 0.000 2.313 161 Q HA 0.299 4.641 4.340 0.002 0.000 0.255 161 Q C -1.603 174.483 176.000 0.144 0.000 0.944 161 Q CA -0.282 55.589 55.803 0.113 0.000 0.881 161 Q CB 2.154 30.936 28.738 0.072 0.000 1.375 161 Q HN 0.848 nan 8.270 nan 0.000 0.422 162 E N 0.893 121.171 120.200 0.130 0.000 2.232 162 E HA 0.729 5.080 4.350 0.002 0.000 0.264 162 E C -0.825 175.842 176.600 0.112 0.000 0.973 162 E CA -0.899 55.581 56.400 0.134 0.000 0.849 162 E CB 2.255 32.029 29.700 0.123 0.000 1.198 162 E HN 0.200 nan 8.360 nan 0.000 0.407 163 S N 0.260 116.034 115.700 0.123 0.000 2.569 163 S HA 0.530 5.001 4.470 0.002 0.000 0.280 163 S C -1.355 173.326 174.600 0.135 0.000 1.111 163 S CA -0.668 57.600 58.200 0.112 0.000 0.887 163 S CB 1.715 64.977 63.200 0.103 0.000 1.095 163 S HN 0.321 nan 8.310 nan 0.000 0.476 164 V N 2.777 122.768 119.914 0.129 0.000 2.686 164 V HA 0.493 4.615 4.120 0.002 0.000 0.306 164 V C 0.424 176.614 176.094 0.159 0.000 1.065 164 V CA -0.981 61.414 62.300 0.159 0.000 0.894 164 V CB 1.759 33.667 31.823 0.141 0.000 1.004 164 V HN 1.032 nan 8.190 nan 0.000 0.424 165 T N 1.101 115.757 114.554 0.170 0.000 2.748 165 T HA 0.327 4.678 4.350 0.002 0.000 0.304 165 T C 0.130 174.941 174.700 0.186 0.000 1.041 165 T CA -0.526 61.654 62.100 0.134 0.000 1.033 165 T CB 0.792 69.713 68.868 0.089 0.000 0.995 165 T HN 0.596 nan 8.240 nan 0.000 0.536 166 E N 0.492 120.757 120.200 0.108 0.000 2.397 166 E HA 0.100 4.451 4.350 0.002 0.000 0.254 166 E C 0.225 176.785 176.600 -0.067 0.000 1.231 166 E CA -0.430 56.037 56.400 0.112 0.000 0.954 166 E CB 0.320 30.052 29.700 0.054 0.000 1.024 166 E HN 0.792 nan 8.360 nan 0.000 0.481 167 Q N 1.482 121.138 119.800 -0.239 0.000 2.289 167 Q HA -0.057 4.284 4.340 0.002 0.000 0.273 167 Q C -0.082 175.693 176.000 -0.375 0.000 1.029 167 Q CA -0.041 55.302 55.803 -0.766 0.000 0.896 167 Q CB 0.561 28.902 28.738 -0.662 0.000 1.182 167 Q HN 0.327 nan 8.270 nan 0.000 0.385 168 D N 2.163 122.341 120.400 -0.370 0.000 2.449 168 D HA -0.042 4.600 4.640 0.002 0.000 0.236 168 D C 0.039 176.233 176.300 -0.177 0.000 1.149 168 D CA 0.195 54.072 54.000 -0.204 0.000 0.878 168 D CB 1.090 41.790 40.800 -0.167 0.000 1.198 168 D HN 0.701 nan 8.370 nan 0.000 0.446 169 S N 2.796 118.423 115.700 -0.121 0.000 2.395 169 S HA -0.089 4.382 4.470 0.002 0.000 0.225 169 S C 1.575 176.117 174.600 -0.097 0.000 1.027 169 S CA 0.823 58.962 58.200 -0.102 0.000 0.965 169 S CB 0.264 63.411 63.200 -0.088 0.000 0.812 169 S HN 0.454 nan 8.310 nan 0.000 0.482 170 K N 1.257 121.602 120.400 -0.090 0.000 2.102 170 K HA 0.106 4.428 4.320 0.002 0.000 0.206 170 K C 1.703 178.250 176.600 -0.088 0.000 1.031 170 K CA 1.038 57.279 56.287 -0.077 0.000 0.962 170 K CB -0.200 32.266 32.500 -0.057 0.000 0.811 170 K HN 0.041 nan 8.250 nan 0.000 0.453 171 D N 0.394 120.741 120.400 -0.089 0.000 2.123 171 D HA -0.184 4.458 4.640 0.002 0.000 0.196 171 D C 0.712 176.929 176.300 -0.138 0.000 0.992 171 D CA 1.749 55.696 54.000 -0.088 0.000 0.833 171 D CB -0.175 40.581 40.800 -0.073 0.000 0.954 171 D HN 0.209 nan 8.370 nan 0.000 0.455 172 S N -1.475 114.113 115.700 -0.186 0.000 3.305 172 S HA -0.155 4.316 4.470 0.002 0.000 0.279 172 S C 0.385 174.823 174.600 -0.271 0.000 1.292 172 S CA 1.116 59.153 58.200 -0.271 0.000 0.914 172 S CB -2.218 60.779 63.200 -0.338 0.000 1.125 172 S HN 0.474 nan 8.310 nan 0.000 0.668 173 T N -1.135 113.282 114.554 -0.228 0.000 2.892 173 T HA 0.817 5.168 4.350 0.002 0.000 0.280 173 T C -0.282 174.126 174.700 -0.488 0.000 1.004 173 T CA -0.515 61.479 62.100 -0.177 0.000 0.950 173 T CB 0.937 69.745 68.868 -0.100 0.000 1.309 173 T HN 0.459 nan 8.240 nan 0.000 0.592 174 Y N -1.584 118.488 120.300 -0.380 0.000 2.615 174 Y HA 0.660 5.212 4.550 0.002 0.000 0.341 174 Y C 0.009 175.555 175.900 -0.591 0.000 1.089 174 Y CA -0.910 56.910 58.100 -0.468 0.000 1.049 174 Y CB 2.629 40.749 38.460 -0.567 0.000 1.296 174 Y HN 0.822 nan 8.280 nan 0.000 0.470 175 S N 1.137 116.830 115.700 -0.011 0.000 2.627 175 S HA 0.789 5.260 4.470 0.002 0.000 0.283 175 S C -1.956 172.861 174.600 0.363 0.000 1.127 175 S CA -0.778 57.568 58.200 0.244 0.000 0.863 175 S CB 2.141 65.451 63.200 0.184 0.000 1.121 175 S HN 0.548 nan 8.310 nan 0.000 0.479 176 L N 1.493 122.960 121.223 0.406 0.000 2.493 176 L HA 0.656 4.997 4.340 0.002 0.000 0.265 176 L C -1.082 175.922 176.870 0.222 0.000 0.954 176 L CA -0.153 54.867 54.840 0.299 0.000 0.844 176 L CB 2.059 44.314 42.059 0.327 0.000 1.302 176 L HN 0.662 nan 8.230 nan 0.000 0.405 177 S N 2.717 118.533 115.700 0.194 0.000 2.532 177 S HA 0.397 4.869 4.470 0.002 0.000 0.318 177 S C -0.635 174.090 174.600 0.208 0.000 1.083 177 S CA -0.336 57.984 58.200 0.201 0.000 1.131 177 S CB 0.978 64.283 63.200 0.175 0.000 0.973 177 S HN 0.601 nan 8.310 nan 0.000 0.468 178 S N 4.171 120.017 115.700 0.245 0.000 2.422 178 S HA 0.523 4.995 4.470 0.002 0.000 0.298 178 S C -0.332 174.595 174.600 0.546 0.000 1.118 178 S CA -0.355 58.050 58.200 0.343 0.000 1.083 178 S CB 0.254 63.611 63.200 0.262 0.000 0.971 178 S HN 0.748 nan 8.310 nan 0.000 0.478 179 T N 6.077 120.854 114.554 0.371 0.000 2.770 179 T HA 0.393 4.744 4.350 0.002 0.000 0.283 179 T C -0.530 174.161 174.700 -0.015 0.000 0.988 179 T CA -0.473 61.756 62.100 0.214 0.000 0.957 179 T CB 0.960 69.890 68.868 0.103 0.000 0.930 179 T HN 0.550 nan 8.240 nan 0.000 0.443 180 L N 3.788 124.753 121.223 -0.430 0.000 2.292 180 L HA 0.589 4.930 4.340 0.002 0.000 0.284 180 L C -0.208 176.413 176.870 -0.415 0.000 1.065 180 L CA 0.314 54.712 54.840 -0.736 0.000 0.806 180 L CB 1.139 42.248 42.059 -1.583 0.000 1.175 180 L HN 0.563 nan 8.230 nan 0.000 0.431 181 T N 6.465 120.860 114.554 -0.265 0.000 2.809 181 T HA 0.604 4.955 4.350 0.002 0.000 0.284 181 T C -0.359 174.252 174.700 -0.148 0.000 0.992 181 T CA -0.302 61.687 62.100 -0.185 0.000 0.957 181 T CB 0.712 69.512 68.868 -0.113 0.000 0.942 181 T HN 0.455 nan 8.240 nan 0.000 0.439 182 L N 1.819 122.955 121.223 -0.144 0.000 2.279 182 L HA 0.661 5.003 4.340 0.002 0.000 0.262 182 L C 0.798 177.648 176.870 -0.034 0.000 1.019 182 L CA -1.128 53.674 54.840 -0.063 0.000 0.823 182 L CB 2.092 44.142 42.059 -0.015 0.000 1.358 182 L HN 0.676 nan 8.230 nan 0.000 0.432 183 S N -0.590 115.126 115.700 0.028 0.000 2.624 183 S HA 0.136 4.607 4.470 0.002 0.000 0.263 183 S C 0.676 175.322 174.600 0.076 0.000 1.287 183 S CA -0.389 57.833 58.200 0.037 0.000 0.990 183 S CB 1.098 64.331 63.200 0.055 0.000 0.950 183 S HN 0.773 nan 8.310 nan 0.000 0.561 184 K N 0.018 120.461 120.400 0.071 0.000 2.228 184 K HA 0.060 4.382 4.320 0.002 0.000 0.202 184 K C 1.962 178.674 176.600 0.186 0.000 1.051 184 K CA 0.917 57.280 56.287 0.127 0.000 0.960 184 K CB -0.706 31.840 32.500 0.077 0.000 0.743 184 K HN 0.636 nan 8.250 nan 0.000 0.458 185 A N 2.154 125.048 122.820 0.122 0.000 1.858 185 A HA -0.169 4.153 4.320 0.002 0.000 0.216 185 A C 1.592 179.253 177.584 0.128 0.000 1.190 185 A CA 1.933 54.030 52.037 0.101 0.000 0.617 185 A CB -0.739 18.300 19.000 0.066 0.000 0.827 185 A HN 0.411 nan 8.150 nan 0.000 0.443 186 D N -1.905 118.593 120.400 0.164 0.000 2.178 186 D HA -0.136 4.506 4.640 0.002 0.000 0.201 186 D C 1.600 178.134 176.300 0.391 0.000 0.980 186 D CA 1.291 55.438 54.000 0.246 0.000 0.842 186 D CB -0.346 40.587 40.800 0.222 0.000 0.948 186 D HN 0.580 nan 8.370 nan 0.000 0.472 187 Y N 1.658 122.074 120.300 0.194 0.000 2.163 187 Y HA -0.127 4.424 4.550 0.001 0.000 0.288 187 Y C 1.842 177.889 175.900 0.247 0.000 1.136 187 Y CA 1.544 59.777 58.100 0.223 0.000 1.147 187 Y CB -0.160 38.331 38.460 0.053 0.000 0.987 187 Y HN -0.027 nan 8.280 nan 0.000 0.509 188 E N -0.181 120.057 120.200 0.063 0.000 2.268 188 E HA -0.154 4.198 4.350 0.002 0.000 0.195 188 E C 1.757 178.307 176.600 -0.083 0.000 0.995 188 E CA 0.712 57.083 56.400 -0.049 0.000 0.836 188 E CB -0.082 29.639 29.700 0.034 0.000 0.763 188 E HN 0.396 nan 8.360 nan 0.000 0.491 189 K N -0.103 120.253 120.400 -0.072 0.000 2.525 189 K HA 0.010 4.332 4.320 0.002 0.000 0.192 189 K C 0.060 176.297 176.600 -0.607 0.000 1.029 189 K CA 0.355 56.477 56.287 -0.274 0.000 1.029 189 K CB 0.171 32.503 32.500 -0.280 0.000 0.814 189 K HN 0.169 nan 8.250 nan 0.000 0.503 190 H N -1.599 117.417 119.070 -0.089 0.000 2.995 190 H HA 0.270 4.828 4.556 0.003 0.000 0.305 190 H C 0.351 175.521 175.328 -0.263 0.000 1.510 190 H CA -0.725 55.215 56.048 -0.179 0.000 1.376 190 H CB 1.395 31.024 29.762 -0.222 0.000 1.918 190 H HN -0.262 nan 8.280 nan 0.000 0.709 191 K N -0.631 119.628 120.400 -0.234 0.000 2.639 191 K HA 0.320 4.642 4.320 0.002 0.000 0.242 191 K C -0.548 175.804 176.600 -0.412 0.000 1.386 191 K CA -0.234 55.898 56.287 -0.258 0.000 0.780 191 K CB 0.334 32.737 32.500 -0.161 0.000 1.790 191 K HN 0.049 nan 8.250 nan 0.000 0.369 192 V N 2.791 122.465 119.914 -0.400 0.000 2.488 192 V HA 0.151 4.272 4.120 0.002 0.000 0.277 192 V C -1.247 174.465 176.094 -0.637 0.000 1.046 192 V CA -0.056 62.005 62.300 -0.398 0.000 0.986 192 V CB 0.373 32.070 31.823 -0.211 0.000 0.989 192 V HN 0.228 nan 8.190 nan 0.000 0.475 193 Y N 4.267 124.312 120.300 -0.424 0.000 2.587 193 Y HA 0.671 5.222 4.550 0.002 0.000 0.328 193 Y C 0.468 176.291 175.900 -0.128 0.000 0.980 193 Y CA -0.419 57.462 58.100 -0.365 0.000 1.272 193 Y CB 1.337 39.338 38.460 -0.765 0.000 1.094 193 Y HN 0.709 nan 8.280 nan 0.000 0.503 194 A N 1.446 124.365 122.820 0.166 0.000 2.288 194 A HA 0.777 5.098 4.320 0.002 0.000 0.328 194 A C -1.005 176.709 177.584 0.216 0.000 1.123 194 A CA -0.664 51.470 52.037 0.162 0.000 0.861 194 A CB 1.158 20.184 19.000 0.043 0.000 1.272 194 A HN 0.747 nan 8.150 nan 0.000 0.490 195 c N 1.200 119.775 118.600 -0.042 0.000 2.660 195 c HA 0.605 5.176 4.570 0.002 0.000 0.336 195 c C -0.429 173.496 174.090 -0.275 0.000 1.058 195 c CA -0.438 55.657 56.329 -0.390 0.000 1.368 195 c CB -0.540 41.538 42.510 -0.720 0.000 1.884 195 c HN 0.952 nan 8.230 nan 0.000 0.454 196 E N 4.548 124.616 120.200 -0.219 0.000 2.130 196 E HA 0.545 4.896 4.350 0.002 0.000 0.284 196 E C -1.044 175.439 176.600 -0.195 0.000 1.018 196 E CA -0.268 56.035 56.400 -0.162 0.000 0.817 196 E CB 1.127 30.769 29.700 -0.097 0.000 1.078 196 E HN 0.615 nan 8.360 nan 0.000 0.396 197 V N 4.465 124.265 119.914 -0.190 0.000 2.427 197 V HA 0.275 4.397 4.120 0.002 0.000 0.286 197 V C 0.066 176.078 176.094 -0.136 0.000 1.034 197 V CA -0.414 61.768 62.300 -0.196 0.000 0.893 197 V CB 1.879 33.554 31.823 -0.246 0.000 0.982 197 V HN 0.763 nan 8.190 nan 0.000 0.452 198 T N 4.843 119.329 114.554 -0.113 0.000 2.807 198 T HA 0.543 4.894 4.350 0.002 0.000 0.279 198 T C -1.152 173.535 174.700 -0.022 0.000 0.993 198 T CA -0.271 61.789 62.100 -0.067 0.000 0.970 198 T CB 0.191 69.020 68.868 -0.066 0.000 0.950 198 T HN 0.785 nan 8.240 nan 0.000 0.441 199 H N 2.629 121.627 119.070 -0.121 0.000 3.123 199 H HA 0.163 4.720 4.556 0.002 0.000 0.346 199 H C 0.573 175.866 175.328 -0.058 0.000 1.138 199 H CA -0.377 55.606 56.048 -0.109 0.000 1.273 199 H CB 1.714 31.371 29.762 -0.174 0.000 1.926 199 H HN 0.705 nan 8.280 nan 0.000 0.524 200 Q N 2.669 122.221 119.800 -0.414 0.000 2.290 200 Q HA -0.121 4.221 4.340 0.002 0.000 0.211 200 Q C 0.914 176.959 176.000 0.075 0.000 0.991 200 Q CA 2.173 57.863 55.803 -0.188 0.000 0.893 200 Q CB -0.200 28.350 28.738 -0.313 0.000 0.913 200 Q HN 0.754 nan 8.270 nan 0.000 0.428 201 G N 0.022 109.061 108.800 0.398 0.000 3.314 201 G HA2 0.312 4.273 3.960 0.002 0.000 0.238 201 G HA3 0.312 4.273 3.960 0.002 0.000 0.238 201 G C -0.302 174.683 174.900 0.143 0.000 1.184 201 G CA -0.315 44.941 45.100 0.260 0.000 0.806 201 G HN 0.179 nan 8.290 nan 0.000 0.536 202 L N 1.194 122.487 121.223 0.117 0.000 2.442 202 L HA 0.196 4.537 4.340 0.002 0.000 0.261 202 L C 1.521 178.404 176.870 0.021 0.000 1.000 202 L CA -0.550 54.316 54.840 0.044 0.000 0.882 202 L CB 1.807 43.878 42.059 0.019 0.000 1.207 202 L HN 0.152 nan 8.230 nan 0.000 0.443 203 S N 0.049 115.758 115.700 0.014 0.000 2.407 203 S HA -0.121 4.350 4.470 0.002 0.000 0.235 203 S C 0.800 175.397 174.600 -0.005 0.000 1.036 203 S CA 1.002 59.204 58.200 0.004 0.000 1.013 203 S CB -0.391 62.811 63.200 0.004 0.000 0.820 203 S HN 0.619 nan 8.310 nan 0.000 0.476 204 S N 1.643 117.337 115.700 -0.010 0.000 2.502 204 S HA 0.694 5.165 4.470 0.002 0.000 0.304 204 S C -3.107 171.476 174.600 -0.028 0.000 1.097 204 S CA -1.835 56.354 58.200 -0.018 0.000 1.045 204 S CB 1.392 64.581 63.200 -0.019 0.000 1.019 204 S HN 0.022 nan 8.310 nan 0.000 0.481 205 P HA 0.242 nan 4.420 nan 0.000 0.267 205 P C -1.006 176.260 177.300 -0.057 0.000 1.200 205 P CA -0.308 62.764 63.100 -0.046 0.000 0.772 205 P CB 0.446 32.119 31.700 -0.045 0.000 0.855 206 V N 2.687 122.554 119.914 -0.078 0.000 2.628 206 V HA 0.495 4.616 4.120 0.002 0.000 0.306 206 V C 0.222 176.253 176.094 -0.105 0.000 1.045 206 V CA -0.182 62.063 62.300 -0.091 0.000 0.905 206 V CB 2.208 33.962 31.823 -0.114 0.000 0.997 206 V HN 0.531 nan 8.190 nan 0.000 0.436 207 T N 4.122 118.622 114.554 -0.089 0.000 2.916 207 T HA 0.618 4.970 4.350 0.002 0.000 0.292 207 T C -0.991 173.664 174.700 -0.074 0.000 1.055 207 T CA -0.846 61.203 62.100 -0.085 0.000 1.009 207 T CB 1.619 70.454 68.868 -0.055 0.000 1.118 207 T HN 0.448 nan 8.240 nan 0.000 0.497 208 K N 2.250 122.614 120.400 -0.061 0.000 2.615 208 K HA 0.527 4.849 4.320 0.002 0.000 0.249 208 K C -0.838 175.801 176.600 0.066 0.000 0.977 208 K CA -0.563 55.713 56.287 -0.018 0.000 0.833 208 K CB 1.975 34.435 32.500 -0.067 0.000 1.208 208 K HN 0.829 nan 8.250 nan 0.000 0.443 209 S N 1.334 117.100 115.700 0.110 0.000 2.751 209 S HA 0.905 5.376 4.470 0.002 0.000 0.310 209 S C -0.638 174.146 174.600 0.307 0.000 1.128 209 S CA -0.887 57.409 58.200 0.159 0.000 0.931 209 S CB 1.397 64.628 63.200 0.051 0.000 1.177 209 S HN 0.507 nan 8.310 nan 0.000 0.530 210 F N -1.096 118.932 119.950 0.131 0.000 2.911 210 F HA 0.551 5.079 4.527 0.001 0.000 0.349 210 F C -1.534 174.356 175.800 0.150 0.000 1.222 210 F CA -1.071 57.010 58.000 0.135 0.000 1.164 210 F CB -0.284 38.812 39.000 0.160 0.000 1.454 210 F HN 0.482 nan 8.300 nan 0.000 0.616 211 N N 4.203 122.997 118.700 0.157 0.000 2.508 211 N HA 0.315 5.057 4.740 0.002 0.000 0.264 211 N C -0.117 175.531 175.510 0.230 0.000 1.216 211 N CA -0.644 52.449 53.050 0.072 0.000 0.943 211 N CB 0.678 39.197 38.487 0.054 0.000 1.113 211 N HN 0.774 nan 8.380 nan 0.000 0.447 212 R N 0.000 120.603 120.500 0.172 0.000 2.786 212 R HA 0.000 4.341 4.340 0.002 0.000 0.208 212 R CA 0.000 56.257 56.100 0.262 0.000 0.921 212 R CB 0.000 30.455 30.300 0.259 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535