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 1r24_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFS NFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISSGGSSINY ADTVKGRFTI SRDNPKNTLF LQMTSLRSED TAIYYcTRGG DATA SEQUENCE TGTRSLYYFD YWGQGATLIV SSATTTAPSV YPLVPGCSDT SGSSVTLGcL DATA SEQUENCE VKGYFPGPVT VKWNYGALSS GVRTVSSVLQ SGFYSLSSLV TVPSSTWPSQ DATA SEQUENCE TVIcNVAHPA SKTDLIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.030 54.000 0.049 0.000 0.868 1 D CB 0.000 40.848 40.800 0.080 0.000 0.688 2 V N 2.638 122.534 119.914 -0.030 0.000 5.868 2 V HA -0.280 3.839 4.120 -0.002 0.000 0.152 2 V C 0.029 176.033 176.094 -0.150 0.000 0.726 2 V CA 1.458 63.644 62.300 -0.191 0.000 0.519 2 V CB -1.119 30.343 31.823 -0.603 0.000 0.388 2 V HN 0.426 nan 8.190 nan 0.000 0.380 3 Q N 3.416 123.173 119.800 -0.071 0.000 2.293 3 Q HA 0.625 4.964 4.340 -0.002 0.000 0.261 3 Q C -0.380 175.599 176.000 -0.035 0.000 0.960 3 Q CA -0.693 55.096 55.803 -0.024 0.000 0.882 3 Q CB 2.124 30.861 28.738 -0.001 0.000 1.275 3 Q HN 0.662 nan 8.270 nan 0.000 0.445 4 L N 2.898 124.123 121.223 0.003 0.000 2.265 4 L HA 0.520 4.859 4.340 -0.002 0.000 0.289 4 L C -0.534 176.351 176.870 0.025 0.000 1.033 4 L CA -0.811 54.028 54.840 -0.002 0.000 0.814 4 L CB 1.023 43.094 42.059 0.020 0.000 1.203 4 L HN 0.253 nan 8.230 nan 0.000 0.423 5 V N 3.162 123.075 119.914 -0.002 0.000 2.495 5 V HA 0.311 4.430 4.120 -0.002 0.000 0.298 5 V C 0.040 176.158 176.094 0.040 0.000 1.031 5 V CA -0.545 61.769 62.300 0.024 0.000 0.871 5 V CB 2.323 34.146 31.823 0.001 0.000 0.988 5 V HN 0.717 nan 8.190 nan 0.000 0.432 6 E N 1.770 122.019 120.200 0.081 0.000 2.292 6 E HA 0.687 5.036 4.350 -0.002 0.000 0.258 6 E C -0.246 176.401 176.600 0.080 0.000 1.115 6 E CA -0.245 56.227 56.400 0.120 0.000 0.929 6 E CB 1.438 31.244 29.700 0.176 0.000 1.161 6 E HN 0.553 nan 8.360 nan 0.000 0.453 7 S N -0.473 115.278 115.700 0.086 0.000 2.855 7 S HA 0.382 4.850 4.470 -0.002 0.000 0.140 7 S C -0.470 174.156 174.600 0.043 0.000 1.025 7 S CA 0.105 58.334 58.200 0.049 0.000 1.053 7 S CB -0.239 62.980 63.200 0.032 0.000 1.695 7 S HN 0.617 nan 8.310 nan 0.000 0.502 8 G N 0.424 109.237 108.800 0.023 0.000 4.596 8 G HA2 0.475 4.434 3.960 -0.002 0.000 0.276 8 G HA3 0.475 4.434 3.960 -0.002 0.000 0.276 8 G C 0.464 175.336 174.900 -0.047 0.000 1.013 8 G CA 0.339 45.431 45.100 -0.013 0.000 0.778 8 G HN 0.738 nan 8.290 nan 0.000 0.389 9 G N -0.696 108.088 108.800 -0.027 0.000 2.616 9 G HA2 0.685 4.644 3.960 -0.002 0.000 0.268 9 G HA3 0.685 4.644 3.960 -0.002 0.000 0.268 9 G C 0.324 175.201 174.900 -0.038 0.000 1.213 9 G CA 0.244 45.323 45.100 -0.036 0.000 0.926 9 G HN 1.043 nan 8.290 nan 0.000 0.523 10 G N -1.669 107.110 108.800 -0.036 0.000 2.335 10 G HA2 0.464 4.423 3.960 -0.002 0.000 0.291 10 G HA3 0.464 4.423 3.960 -0.002 0.000 0.291 10 G C -1.944 172.940 174.900 -0.026 0.000 1.261 10 G CA -0.606 44.474 45.100 -0.033 0.000 0.871 10 G HN 1.118 nan 8.290 nan 0.000 0.491 11 L N 0.446 121.659 121.223 -0.015 0.000 2.439 11 L HA 0.772 5.111 4.340 -0.002 0.000 0.270 11 L C -1.152 175.726 176.870 0.014 0.000 0.972 11 L CA -0.846 53.997 54.840 0.005 0.000 0.836 11 L CB 1.857 43.923 42.059 0.011 0.000 1.255 11 L HN 0.461 nan 8.230 nan 0.000 0.404 12 V N 4.205 124.130 119.914 0.019 0.000 2.604 12 V HA 0.365 4.484 4.120 -0.002 0.000 0.305 12 V C -0.298 175.812 176.094 0.027 0.000 1.043 12 V CA -0.592 61.712 62.300 0.007 0.000 0.888 12 V CB 1.822 33.632 31.823 -0.022 0.000 0.995 12 V HN 0.779 nan 8.190 nan 0.000 0.429 13 Q N 5.087 124.898 119.800 0.019 0.000 2.327 13 Q HA 0.308 4.647 4.340 -0.002 0.000 0.254 13 Q C -2.443 173.562 176.000 0.009 0.000 0.952 13 Q CA -1.450 54.364 55.803 0.019 0.000 0.884 13 Q CB 1.586 30.330 28.738 0.010 0.000 1.224 13 Q HN 0.435 nan 8.270 nan 0.000 0.422 14 P HA -0.003 nan 4.420 nan 0.000 0.269 14 P C 0.339 177.636 177.300 -0.005 0.000 1.211 14 P CA 1.274 64.380 63.100 0.009 0.000 0.781 14 P CB 0.350 32.056 31.700 0.011 0.000 0.877 15 G N -0.408 108.386 108.800 -0.009 0.000 2.399 15 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 15 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 15 G C 0.782 175.659 174.900 -0.039 0.000 1.096 15 G CA 0.103 45.190 45.100 -0.021 0.000 0.650 15 G HN 0.885 nan 8.290 nan 0.000 0.512 16 G N 0.221 108.994 108.800 -0.045 0.000 2.481 16 G HA2 0.612 4.571 3.960 -0.002 0.000 0.251 16 G HA3 0.612 4.571 3.960 -0.002 0.000 0.251 16 G C 0.431 175.269 174.900 -0.104 0.000 1.492 16 G CA 1.337 46.398 45.100 -0.066 0.000 1.060 16 G HN 1.714 nan 8.290 nan 0.000 0.553 17 S N -2.170 113.457 115.700 -0.121 0.000 2.697 17 S HA 0.896 5.365 4.470 -0.002 0.000 0.289 17 S C -0.802 173.697 174.600 -0.169 0.000 1.149 17 S CA -0.983 57.111 58.200 -0.178 0.000 0.850 17 S CB 2.632 65.727 63.200 -0.175 0.000 1.151 17 S HN 0.629 nan 8.310 nan 0.000 0.491 18 R N 0.036 120.398 120.500 -0.230 0.000 2.690 18 R HA 0.432 4.771 4.340 -0.002 0.000 0.269 18 R C -1.929 174.219 176.300 -0.253 0.000 1.037 18 R CA -0.573 55.398 56.100 -0.215 0.000 0.877 18 R CB 2.170 32.340 30.300 -0.217 0.000 1.255 18 R HN 0.779 nan 8.270 nan 0.000 0.467 19 K N 2.756 123.051 120.400 -0.176 0.000 2.483 19 K HA 0.312 4.631 4.320 -0.002 0.000 0.256 19 K C -0.958 175.587 176.600 -0.092 0.000 0.961 19 K CA -0.728 55.482 56.287 -0.129 0.000 0.873 19 K CB 0.954 33.414 32.500 -0.067 0.000 1.107 19 K HN 0.214 nan 8.250 nan 0.000 0.432 20 L N 2.921 124.042 121.223 -0.170 0.000 2.350 20 L HA 0.302 4.641 4.340 -0.002 0.000 0.275 20 L C 0.135 177.094 176.870 0.148 0.000 1.099 20 L CA 0.244 55.010 54.840 -0.124 0.000 0.808 20 L CB 1.452 43.239 42.059 -0.454 0.000 1.149 20 L HN 0.691 nan 8.230 nan 0.000 0.442 21 S N 2.036 117.854 115.700 0.196 0.000 2.537 21 S HA 0.680 5.149 4.470 -0.002 0.000 0.301 21 S C -0.509 174.147 174.600 0.094 0.000 1.092 21 S CA -0.835 57.446 58.200 0.135 0.000 1.048 21 S CB 1.668 64.853 63.200 -0.024 0.000 1.053 21 S HN 0.699 nan 8.310 nan 0.000 0.501 22 c N 2.199 120.774 118.600 -0.042 0.000 2.507 22 c HA 0.854 5.423 4.570 -0.002 0.000 0.319 22 c C 0.221 174.187 174.090 -0.207 0.000 1.208 22 c CA -0.292 55.999 56.329 -0.063 0.000 1.619 22 c CB 0.307 42.761 42.510 -0.092 0.000 2.230 22 c HN 1.179 nan 8.230 nan 0.000 0.492 23 A N 4.199 126.919 122.820 -0.166 0.000 2.279 23 A HA 0.700 5.019 4.320 -0.002 0.000 0.306 23 A C 0.210 177.673 177.584 -0.201 0.000 1.300 23 A CA 0.039 51.949 52.037 -0.213 0.000 0.925 23 A CB 0.106 19.015 19.000 -0.151 0.000 1.152 23 A HN 1.687 nan 8.150 nan 0.000 0.544 24 A N 3.072 125.701 122.820 -0.319 0.000 2.274 24 A HA 0.693 5.012 4.320 -0.002 0.000 0.309 24 A C 0.338 177.810 177.584 -0.186 0.000 1.226 24 A CA 0.020 51.927 52.037 -0.217 0.000 0.853 24 A CB 0.230 19.139 19.000 -0.152 0.000 1.146 24 A HN 1.693 nan 8.150 nan 0.000 0.518 25 S N 1.216 116.858 115.700 -0.096 0.000 2.619 25 S HA 0.775 5.244 4.470 -0.002 0.000 0.280 25 S C 0.279 174.861 174.600 -0.030 0.000 1.150 25 S CA 0.006 58.169 58.200 -0.062 0.000 0.978 25 S CB 1.393 64.557 63.200 -0.060 0.000 1.041 25 S HN 2.318 nan 8.310 nan 0.000 0.485 26 G N 1.138 109.942 108.800 0.006 0.000 2.977 26 G HA2 0.080 4.039 3.960 -0.002 0.000 0.211 26 G HA3 0.080 4.039 3.960 -0.002 0.000 0.211 26 G C -0.363 174.619 174.900 0.137 0.000 0.994 26 G CA 0.051 45.166 45.100 0.025 0.000 0.795 26 G HN 1.013 nan 8.290 nan 0.000 0.518 27 F N 0.163 120.098 119.950 -0.025 0.000 3.031 27 F HA 0.410 4.936 4.527 -0.002 0.000 0.326 27 F C -0.568 175.306 175.800 0.124 0.000 1.143 27 F CA -0.292 57.733 58.000 0.041 0.000 0.871 27 F CB 0.482 39.486 39.000 0.006 0.000 1.377 27 F HN -0.017 nan 8.300 nan 0.000 0.462 28 T N 4.038 119.002 114.554 0.684 0.000 3.162 28 T HA 0.059 4.408 4.350 -0.002 0.000 0.264 28 T C 0.937 175.917 174.700 0.468 0.000 0.959 28 T CA 0.061 62.433 62.100 0.453 0.000 1.118 28 T CB -0.464 68.616 68.868 0.354 0.000 0.979 28 T HN 0.481 nan 8.240 nan 0.000 0.679 29 F N 4.029 124.105 119.950 0.210 0.000 2.054 29 F HA -0.345 4.181 4.527 -0.002 0.000 0.294 29 F C 2.509 178.407 175.800 0.164 0.000 1.126 29 F CA 2.582 60.670 58.000 0.146 0.000 1.226 29 F CB -1.099 37.933 39.000 0.054 0.000 0.947 29 F HN 0.583 nan 8.300 nan 0.000 0.509 30 S N -0.763 115.014 115.700 0.130 0.000 2.461 30 S HA -0.313 4.156 4.470 -0.002 0.000 0.249 30 S C 1.657 176.197 174.600 -0.099 0.000 1.012 30 S CA 1.654 59.819 58.200 -0.058 0.000 0.982 30 S CB -1.206 62.014 63.200 0.033 0.000 0.764 30 S HN 0.717 nan 8.310 nan 0.000 0.506 31 N N -0.281 118.379 118.700 -0.065 0.000 2.398 31 N HA 0.236 4.975 4.740 -0.002 0.000 0.188 31 N C -0.845 174.325 175.510 -0.567 0.000 1.122 31 N CA 0.058 52.903 53.050 -0.341 0.000 0.866 31 N CB 0.234 38.434 38.487 -0.478 0.000 0.970 31 N HN 0.342 nan 8.380 nan 0.000 0.462 32 F N -0.669 119.135 119.950 -0.243 0.000 2.639 32 F HA 0.578 5.104 4.527 -0.002 0.000 0.339 32 F C 0.878 176.487 175.800 -0.318 0.000 1.071 32 F CA -0.976 56.866 58.000 -0.262 0.000 0.994 32 F CB 0.836 39.677 39.000 -0.266 0.000 1.341 32 F HN -0.306 nan 8.300 nan 0.000 0.498 33 G N 0.502 109.278 108.800 -0.041 0.000 2.489 33 G HA2 0.681 4.640 3.960 -0.002 0.000 0.327 33 G HA3 0.681 4.640 3.960 -0.002 0.000 0.327 33 G C -0.960 173.821 174.900 -0.198 0.000 1.189 33 G CA -0.663 44.338 45.100 -0.165 0.000 0.962 33 G HN 0.311 nan 8.290 nan 0.000 0.486 34 M N -0.575 118.847 119.600 -0.296 0.000 2.758 34 M HA 0.599 5.078 4.480 -0.002 0.000 0.281 34 M C -0.493 175.620 176.300 -0.311 0.000 1.082 34 M CA -0.531 54.595 55.300 -0.290 0.000 0.866 34 M CB 1.736 34.181 32.600 -0.258 0.000 1.662 34 M HN 0.571 nan 8.290 nan 0.000 0.515 35 H N -2.175 116.891 119.070 -0.006 0.000 2.981 35 H HA 0.313 4.868 4.556 -0.002 0.000 0.327 35 H C -1.932 173.320 175.328 -0.127 0.000 1.342 35 H CA -0.503 55.626 56.048 0.135 0.000 1.123 35 H CB 1.327 31.160 29.762 0.119 0.000 1.851 35 H HN 0.646 nan 8.280 nan 0.000 0.531 36 W N 0.992 122.346 121.300 0.089 0.000 2.785 36 W HA 0.538 5.197 4.660 -0.002 0.000 0.333 36 W C -0.776 175.710 176.519 -0.056 0.000 1.062 36 W CA -0.574 56.792 57.345 0.035 0.000 1.233 36 W CB 1.938 31.458 29.460 0.100 0.000 1.413 36 W HN 0.215 nan 8.180 nan 0.000 0.489 37 V N 3.071 123.158 119.914 0.289 0.000 2.588 37 V HA 0.664 4.782 4.120 -0.002 0.000 0.304 37 V C -0.411 175.900 176.094 0.363 0.000 1.042 37 V CA -1.392 61.073 62.300 0.275 0.000 0.877 37 V CB 1.384 33.365 31.823 0.263 0.000 0.996 37 V HN 0.603 nan 8.190 nan 0.000 0.425 38 R N 2.661 123.243 120.500 0.136 0.000 2.740 38 R HA 0.787 5.126 4.340 -0.002 0.000 0.282 38 R C -0.912 175.419 176.300 0.052 0.000 0.969 38 R CA -0.842 55.190 56.100 -0.113 0.000 0.918 38 R CB 2.290 32.236 30.300 -0.589 0.000 1.175 38 R HN 0.706 nan 8.270 nan 0.000 0.464 39 Q N 2.213 122.052 119.800 0.065 0.000 2.339 39 Q HA 0.528 4.867 4.340 -0.002 0.000 0.268 39 Q C -1.448 174.568 176.000 0.026 0.000 1.027 39 Q CA -0.521 55.356 55.803 0.124 0.000 0.759 39 Q CB 1.938 30.845 28.738 0.282 0.000 1.244 39 Q HN 0.824 nan 8.270 nan 0.000 0.464 40 A N 4.841 127.668 122.820 0.013 0.000 2.306 40 A HA 0.818 5.137 4.320 -0.002 0.000 0.330 40 A C -2.517 175.085 177.584 0.031 0.000 1.146 40 A CA -1.610 50.432 52.037 0.009 0.000 0.827 40 A CB 0.471 19.473 19.000 0.004 0.000 1.178 40 A HN 0.631 nan 8.150 nan 0.000 0.490 41 P HA 0.131 nan 4.420 nan 0.000 0.274 41 P C 0.738 178.061 177.300 0.039 0.000 1.246 41 P CA 0.007 63.134 63.100 0.045 0.000 0.795 41 P CB 0.588 32.322 31.700 0.057 0.000 1.006 42 E N -0.459 119.763 120.200 0.038 0.000 5.376 42 E HA -0.343 4.006 4.350 -0.002 0.000 0.165 42 E C -0.200 176.416 176.600 0.027 0.000 1.343 42 E CA 1.971 58.389 56.400 0.031 0.000 1.943 42 E CB -0.958 28.760 29.700 0.030 0.000 1.909 42 E HN 0.591 nan 8.360 nan 0.000 0.296 43 K N -0.463 119.954 120.400 0.028 0.000 2.583 43 K HA 0.483 4.802 4.320 -0.002 0.000 0.266 43 K C 0.954 177.572 176.600 0.030 0.000 1.037 43 K CA -0.023 56.280 56.287 0.027 0.000 0.996 43 K CB 0.193 32.708 32.500 0.025 0.000 1.307 43 K HN 0.229 nan 8.250 nan 0.000 0.502 44 G N -0.074 108.746 108.800 0.035 0.000 2.849 44 G HA2 0.352 4.311 3.960 -0.002 0.000 0.174 44 G HA3 0.352 4.311 3.960 -0.002 0.000 0.174 44 G C -0.982 173.953 174.900 0.058 0.000 1.370 44 G CA -0.758 44.368 45.100 0.043 0.000 1.040 44 G HN 0.309 nan 8.290 nan 0.000 0.582 45 L N 0.970 122.238 121.223 0.075 0.000 2.260 45 L HA 0.402 4.740 4.340 -0.002 0.000 0.289 45 L C -0.118 176.834 176.870 0.137 0.000 1.057 45 L CA -0.143 54.766 54.840 0.115 0.000 0.811 45 L CB 1.044 43.170 42.059 0.111 0.000 1.184 45 L HN 0.476 nan 8.230 nan 0.000 0.429 46 E N 2.986 123.263 120.200 0.128 0.000 2.227 46 E HA 0.162 4.511 4.350 -0.002 0.000 0.268 46 E C -1.662 175.059 176.600 0.201 0.000 0.907 46 E CA -0.848 55.639 56.400 0.145 0.000 0.786 46 E CB 2.100 31.838 29.700 0.064 0.000 1.191 46 E HN 0.478 nan 8.360 nan 0.000 0.411 47 W N 4.586 125.914 121.300 0.048 0.000 2.338 47 W HA 0.315 4.974 4.660 -0.001 0.000 0.307 47 W C -0.372 176.183 176.519 0.061 0.000 1.167 47 W CA -0.336 57.033 57.345 0.040 0.000 1.208 47 W CB 1.023 30.510 29.460 0.045 0.000 1.228 47 W HN 0.276 nan 8.180 nan 0.000 0.499 48 V N 5.544 125.192 119.914 -0.444 0.000 3.645 48 V HA 0.572 4.691 4.120 -0.002 0.000 0.275 48 V C 0.279 176.011 176.094 -0.603 0.000 1.356 48 V CA 0.678 62.696 62.300 -0.470 0.000 1.051 48 V CB -0.339 31.362 31.823 -0.205 0.000 0.828 48 V HN 0.822 nan 8.190 nan 0.000 0.441 49 A N -0.635 121.723 122.820 -0.769 0.000 2.571 49 A HA 0.592 4.911 4.320 -0.002 0.000 0.296 49 A C -1.988 175.586 177.584 -0.016 0.000 1.005 49 A CA -0.265 51.637 52.037 -0.224 0.000 0.682 49 A CB 0.705 19.820 19.000 0.191 0.000 1.292 49 A HN 0.526 nan 8.150 nan 0.000 0.420 50 Y N 1.843 122.122 120.300 -0.035 0.000 2.396 50 Y HA 0.736 5.285 4.550 -0.001 0.000 0.332 50 Y C -1.299 174.598 175.900 -0.005 0.000 1.034 50 Y CA -0.826 57.369 58.100 0.158 0.000 1.057 50 Y CB 1.197 39.976 38.460 0.532 0.000 1.220 50 Y HN 0.888 nan 8.280 nan 0.000 0.440 51 I N 5.403 125.597 120.570 -0.627 0.000 2.493 51 I HA 0.335 4.504 4.170 -0.002 0.000 0.298 51 I C 0.233 175.725 176.117 -1.043 0.000 0.998 51 I CA -0.427 60.442 61.300 -0.719 0.000 1.137 51 I CB 1.812 39.610 38.000 -0.336 0.000 1.310 51 I HN 0.833 nan 8.210 nan 0.000 0.445 52 S N 4.174 119.360 115.700 -0.857 0.000 2.572 52 S HA -0.045 4.424 4.470 -0.002 0.000 0.262 52 S C 0.375 174.790 174.600 -0.309 0.000 1.375 52 S CA 0.023 57.923 58.200 -0.501 0.000 0.996 52 S CB 0.560 63.617 63.200 -0.239 0.000 0.892 52 S HN 0.732 nan 8.310 nan 0.000 0.562 53 S N 1.347 116.940 115.700 -0.179 0.000 2.566 53 S HA 0.300 4.769 4.470 -0.002 0.000 0.280 53 S C 1.217 175.699 174.600 -0.197 0.000 1.343 53 S CA 0.350 58.433 58.200 -0.195 0.000 1.036 53 S CB -0.459 62.642 63.200 -0.166 0.000 0.866 53 S HN 1.829 nan 8.310 nan 0.000 0.526 54 G N 2.548 111.222 108.800 -0.210 0.000 2.425 54 G HA2 0.013 3.972 3.960 -0.002 0.000 0.290 54 G HA3 0.013 3.972 3.960 -0.002 0.000 0.290 54 G C 1.240 176.071 174.900 -0.115 0.000 0.863 54 G CA 0.905 45.918 45.100 -0.145 0.000 1.047 54 G HN 2.168 nan 8.290 nan 0.000 0.495 55 G N -1.494 107.227 108.800 -0.132 0.000 2.345 55 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.218 55 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.218 55 G C 1.887 176.738 174.900 -0.080 0.000 1.058 55 G CA 1.075 46.122 45.100 -0.089 0.000 0.632 55 G HN 1.677 nan 8.290 nan 0.000 0.508 56 S N 0.476 116.132 115.700 -0.074 0.000 2.369 56 S HA 0.048 4.517 4.470 -0.002 0.000 0.225 56 S C 1.212 175.788 174.600 -0.039 0.000 1.043 56 S CA 1.768 59.941 58.200 -0.044 0.000 1.074 56 S CB -0.283 62.899 63.200 -0.030 0.000 0.962 56 S HN 1.164 nan 8.310 nan 0.000 0.433 57 S N 1.463 117.127 115.700 -0.061 0.000 2.520 57 S HA 0.548 5.017 4.470 -0.002 0.000 0.324 57 S C -0.366 174.134 174.600 -0.167 0.000 1.069 57 S CA -0.555 57.617 58.200 -0.047 0.000 1.121 57 S CB 0.751 63.995 63.200 0.073 0.000 0.971 57 S HN 0.260 nan 8.310 nan 0.000 0.463 58 I N 3.327 123.800 120.570 -0.160 0.000 2.440 58 I HA 0.346 4.515 4.170 -0.002 0.000 0.294 58 I C 0.205 176.157 176.117 -0.274 0.000 0.995 58 I CA -0.369 60.758 61.300 -0.288 0.000 1.306 58 I CB 1.397 39.255 38.000 -0.238 0.000 1.407 58 I HN 0.612 nan 8.210 nan 0.000 0.501 59 N N 4.636 123.156 118.700 -0.301 0.000 2.594 59 N HA 0.285 5.024 4.740 -0.002 0.000 0.280 59 N C -1.514 174.011 175.510 0.025 0.000 1.156 59 N CA -0.520 52.542 53.050 0.021 0.000 0.831 59 N CB 0.927 39.673 38.487 0.432 0.000 1.379 59 N HN 0.301 nan 8.380 nan 0.000 0.536 60 Y N 1.381 121.773 120.300 0.152 0.000 2.307 60 Y HA 0.544 5.093 4.550 -0.002 0.000 0.324 60 Y C 0.677 176.587 175.900 0.017 0.000 1.238 60 Y CA -0.636 57.487 58.100 0.039 0.000 1.280 60 Y CB 1.324 39.815 38.460 0.051 0.000 1.248 60 Y HN 0.432 nan 8.280 nan 0.000 0.508 61 A N 1.819 124.688 122.820 0.082 0.000 2.312 61 A HA 0.292 4.611 4.320 -0.002 0.000 0.326 61 A C 0.850 178.466 177.584 0.054 0.000 1.172 61 A CA -0.634 51.452 52.037 0.081 0.000 0.821 61 A CB 0.322 19.315 19.000 -0.011 0.000 1.166 61 A HN 0.890 nan 8.150 nan 0.000 0.493 62 D N 1.286 121.747 120.400 0.101 0.000 2.311 62 D HA -0.152 4.487 4.640 -0.002 0.000 0.204 62 D C 1.034 177.340 176.300 0.010 0.000 1.000 62 D CA 2.290 56.326 54.000 0.061 0.000 0.910 62 D CB 0.150 40.991 40.800 0.069 0.000 0.900 62 D HN 0.551 nan 8.370 nan 0.000 0.463 63 T N -0.455 114.084 114.554 -0.024 0.000 3.105 63 T HA 0.139 4.488 4.350 -0.002 0.000 0.253 63 T C 1.342 175.953 174.700 -0.148 0.000 1.047 63 T CA 0.126 62.188 62.100 -0.063 0.000 0.944 63 T CB 0.284 69.118 68.868 -0.056 0.000 1.016 63 T HN 0.129 nan 8.240 nan 0.000 0.544 64 V N -2.337 117.472 119.914 -0.175 0.000 3.392 64 V HA 0.580 4.699 4.120 -0.002 0.000 0.294 64 V C 0.023 176.075 176.094 -0.069 0.000 1.561 64 V CA -0.662 61.500 62.300 -0.230 0.000 1.056 64 V CB 0.079 31.378 31.823 -0.874 0.000 0.882 64 V HN -0.045 nan 8.190 nan 0.000 0.440 65 K N 2.144 122.457 120.400 -0.146 0.000 2.339 65 K HA 0.619 4.938 4.320 -0.002 0.000 0.286 65 K C 1.200 177.696 176.600 -0.174 0.000 1.050 65 K CA 1.247 57.362 56.287 -0.287 0.000 0.956 65 K CB 0.463 32.882 32.500 -0.135 0.000 0.990 65 K HN 0.894 nan 8.250 nan 0.000 0.475 66 G N 4.414 113.081 108.800 -0.222 0.000 2.420 66 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.221 66 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.221 66 G C 1.056 175.913 174.900 -0.072 0.000 1.117 66 G CA 0.395 45.434 45.100 -0.102 0.000 0.657 66 G HN 0.547 nan 8.290 nan 0.000 0.512 67 R N -0.185 120.320 120.500 0.009 0.000 2.123 67 R HA 0.475 4.814 4.340 -0.002 0.000 0.209 67 R C 0.787 177.012 176.300 -0.125 0.000 1.078 67 R CA 0.326 56.417 56.100 -0.015 0.000 1.028 67 R CB -0.352 29.997 30.300 0.082 0.000 0.939 67 R HN 0.334 nan 8.270 nan 0.000 0.463 68 F N 0.411 120.200 119.950 -0.268 0.000 2.418 68 F HA 0.309 4.835 4.527 -0.001 0.000 0.341 68 F C 0.369 176.046 175.800 -0.206 0.000 1.120 68 F CA 0.147 58.012 58.000 -0.226 0.000 1.232 68 F CB 1.100 40.007 39.000 -0.155 0.000 1.175 68 F HN -0.223 nan 8.300 nan 0.000 0.569 69 T N 4.265 118.861 114.554 0.069 0.000 2.937 69 T HA 0.403 4.752 4.350 -0.002 0.000 0.297 69 T C -0.299 174.565 174.700 0.274 0.000 0.991 69 T CA -0.514 61.737 62.100 0.251 0.000 0.990 69 T CB 0.983 69.897 68.868 0.077 0.000 0.991 69 T HN 0.233 nan 8.240 nan 0.000 0.440 70 I N 3.968 124.756 120.570 0.362 0.000 2.260 70 I HA 0.190 4.359 4.170 -0.002 0.000 0.297 70 I C 0.336 176.553 176.117 0.167 0.000 1.143 70 I CA 0.018 61.452 61.300 0.223 0.000 1.271 70 I CB -0.149 37.876 38.000 0.042 0.000 1.461 70 I HN 0.549 nan 8.210 nan 0.000 0.530 71 S N 6.800 122.636 115.700 0.226 0.000 2.489 71 S HA 0.573 5.042 4.470 -0.002 0.000 0.291 71 S C 0.137 174.916 174.600 0.298 0.000 1.151 71 S CA -0.698 57.629 58.200 0.211 0.000 1.082 71 S CB 2.610 65.910 63.200 0.166 0.000 1.019 71 S HN 0.580 nan 8.310 nan 0.000 0.492 72 R N 0.514 121.144 120.500 0.217 0.000 2.740 72 R HA 0.552 4.891 4.340 -0.002 0.000 0.223 72 R C -1.024 175.460 176.300 0.307 0.000 1.362 72 R CA -0.434 55.798 56.100 0.220 0.000 1.069 72 R CB 0.633 30.982 30.300 0.081 0.000 1.739 72 R HN 0.687 nan 8.270 nan 0.000 0.533 73 D N -1.274 119.316 120.400 0.317 0.000 4.301 73 D HA 0.130 4.769 4.640 -0.002 0.000 0.244 73 D C -0.503 175.979 176.300 0.303 0.000 1.450 73 D CA -0.077 54.095 54.000 0.286 0.000 0.805 73 D CB -0.133 40.855 40.800 0.313 0.000 1.354 73 D HN 0.536 nan 8.370 nan 0.000 0.861 74 N N 1.195 120.100 118.700 0.342 0.000 2.053 74 N HA -0.187 4.552 4.740 -0.002 0.000 0.200 74 N C -1.021 174.635 175.510 0.242 0.000 1.041 74 N CA 2.244 55.548 53.050 0.423 0.000 0.882 74 N CB -1.132 37.497 38.487 0.238 0.000 1.080 74 N HN 0.338 nan 8.380 nan 0.000 0.481 75 P HA -0.223 nan 4.420 nan 0.000 0.219 75 P C 0.951 178.274 177.300 0.038 0.000 1.161 75 P CA 1.881 65.028 63.100 0.078 0.000 0.909 75 P CB 0.030 31.767 31.700 0.061 0.000 0.793 76 K N -1.383 119.037 120.400 0.034 0.000 2.487 76 K HA 0.032 4.351 4.320 -0.002 0.000 0.192 76 K C 0.251 176.757 176.600 -0.156 0.000 1.027 76 K CA -0.135 56.138 56.287 -0.024 0.000 1.054 76 K CB -1.150 31.367 32.500 0.027 0.000 0.824 76 K HN 0.080 nan 8.250 nan 0.000 0.510 77 N N 0.117 118.646 118.700 -0.284 0.000 2.758 77 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 77 N C -1.369 173.561 175.510 -0.966 0.000 1.076 77 N CA 1.113 53.627 53.050 -0.892 0.000 0.696 77 N CB -0.690 37.454 38.487 -0.572 0.000 0.979 77 N HN 0.020 nan 8.380 nan 0.000 0.550 78 T N 0.167 114.352 114.554 -0.615 0.000 2.912 78 T HA 0.582 4.931 4.350 -0.002 0.000 0.299 78 T C -0.951 173.568 174.700 -0.302 0.000 1.052 78 T CA -0.612 61.182 62.100 -0.511 0.000 0.996 78 T CB 2.067 70.597 68.868 -0.564 0.000 1.070 78 T HN 0.202 nan 8.240 nan 0.000 0.465 79 L N 3.088 124.180 121.223 -0.218 0.000 2.317 79 L HA 0.864 5.203 4.340 -0.002 0.000 0.281 79 L C -1.811 175.055 176.870 -0.008 0.000 1.024 79 L CA -0.423 54.438 54.840 0.035 0.000 0.810 79 L CB 0.497 42.620 42.059 0.106 0.000 1.240 79 L HN 0.555 nan 8.230 nan 0.000 0.427 80 F N 4.802 124.932 119.950 0.301 0.000 2.579 80 F HA 0.712 5.238 4.527 -0.002 0.000 0.324 80 F C -0.732 175.255 175.800 0.311 0.000 1.058 80 F CA -0.759 57.404 58.000 0.271 0.000 0.944 80 F CB 1.970 41.045 39.000 0.126 0.000 1.245 80 F HN 0.376 nan 8.300 nan 0.000 0.477 81 L N 2.609 123.996 121.223 0.273 0.000 2.518 81 L HA 0.459 4.798 4.340 -0.002 0.000 0.262 81 L C -1.000 175.791 176.870 -0.131 0.000 0.982 81 L CA -0.421 54.397 54.840 -0.036 0.000 0.873 81 L CB 1.373 43.043 42.059 -0.648 0.000 1.198 81 L HN 0.680 nan 8.230 nan 0.000 0.427 82 Q N 4.472 124.213 119.800 -0.098 0.000 2.257 82 Q HA 0.764 5.103 4.340 -0.002 0.000 0.255 82 Q C -1.330 174.455 176.000 -0.359 0.000 0.920 82 Q CA -0.065 55.625 55.803 -0.188 0.000 0.927 82 Q CB 1.481 30.136 28.738 -0.138 0.000 1.229 82 Q HN 0.753 nan 8.270 nan 0.000 0.433 83 M N 1.966 121.288 119.600 -0.463 0.000 2.602 83 M HA 0.590 5.069 4.480 -0.002 0.000 0.312 83 M C -0.677 175.344 176.300 -0.465 0.000 1.181 83 M CA -0.619 54.238 55.300 -0.738 0.000 0.910 83 M CB 2.748 34.729 32.600 -1.032 0.000 1.723 83 M HN 0.684 nan 8.290 nan 0.000 0.459 84 T N -0.562 113.718 114.554 -0.457 0.000 2.868 84 T HA 0.427 4.776 4.350 -0.002 0.000 0.306 84 T C -0.621 173.969 174.700 -0.184 0.000 1.224 84 T CA -0.293 61.653 62.100 -0.256 0.000 1.012 84 T CB 1.386 70.139 68.868 -0.192 0.000 1.221 84 T HN 0.735 nan 8.240 nan 0.000 0.499 85 S N 1.329 116.964 115.700 -0.109 0.000 3.697 85 S HA -0.133 4.336 4.470 -0.002 0.000 0.388 85 S C -0.116 174.460 174.600 -0.041 0.000 0.941 85 S CA 0.102 58.267 58.200 -0.058 0.000 1.247 85 S CB -1.475 61.703 63.200 -0.038 0.000 0.904 85 S HN 0.521 nan 8.310 nan 0.000 0.518 86 L N 2.093 123.285 121.223 -0.052 0.000 2.319 86 L HA 0.394 4.733 4.340 -0.002 0.000 0.280 86 L C 0.987 177.876 176.870 0.031 0.000 1.099 86 L CA -0.149 54.687 54.840 -0.005 0.000 0.828 86 L CB 0.659 42.690 42.059 -0.048 0.000 1.150 86 L HN 0.327 nan 8.230 nan 0.000 0.442 87 R N 1.469 122.011 120.500 0.070 0.000 2.543 87 R HA 0.256 4.595 4.340 -0.002 0.000 0.268 87 R C 1.174 177.513 176.300 0.066 0.000 1.067 87 R CA -0.502 55.634 56.100 0.060 0.000 1.142 87 R CB 0.864 31.202 30.300 0.064 0.000 1.110 87 R HN 0.567 nan 8.270 nan 0.000 0.549 88 S N 1.289 117.020 115.700 0.051 0.000 2.368 88 S HA -0.137 4.332 4.470 -0.002 0.000 0.225 88 S C 1.008 175.649 174.600 0.068 0.000 1.030 88 S CA 1.468 59.702 58.200 0.057 0.000 0.999 88 S CB -0.172 63.053 63.200 0.042 0.000 0.844 88 S HN 0.552 nan 8.310 nan 0.000 0.459 89 E N 1.497 121.733 120.200 0.059 0.000 2.492 89 E HA -0.091 4.258 4.350 -0.002 0.000 0.204 89 E C 0.589 177.229 176.600 0.067 0.000 1.073 89 E CA 0.665 57.097 56.400 0.054 0.000 0.887 89 E CB -0.261 29.463 29.700 0.040 0.000 0.813 89 E HN 0.406 nan 8.360 nan 0.000 0.562 90 D N -0.785 119.680 120.400 0.109 0.000 2.449 90 D HA -0.017 4.622 4.640 -0.002 0.000 0.210 90 D C 0.240 176.665 176.300 0.209 0.000 1.094 90 D CA 0.237 54.343 54.000 0.176 0.000 0.846 90 D CB 0.146 41.102 40.800 0.260 0.000 1.003 90 D HN 0.088 nan 8.370 nan 0.000 0.504 91 T N 0.633 115.273 114.554 0.144 0.000 2.905 91 T HA 0.362 4.711 4.350 -0.002 0.000 0.299 91 T C -0.054 174.724 174.700 0.129 0.000 1.024 91 T CA 0.373 62.556 62.100 0.138 0.000 1.151 91 T CB 0.185 69.114 68.868 0.102 0.000 0.987 91 T HN 0.195 nan 8.240 nan 0.000 0.535 92 A N 4.426 127.345 122.820 0.165 0.000 2.375 92 A HA 0.554 4.873 4.320 -0.002 0.000 0.299 92 A C -1.857 175.777 177.584 0.084 0.000 1.044 92 A CA -0.908 51.172 52.037 0.072 0.000 0.585 92 A CB 0.306 19.260 19.000 -0.077 0.000 1.438 92 A HN 0.729 nan 8.150 nan 0.000 0.574 93 I N 0.409 120.950 120.570 -0.048 0.000 2.354 93 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 93 I C -1.059 174.899 176.117 -0.265 0.000 0.989 93 I CA -0.108 61.127 61.300 -0.109 0.000 1.188 93 I CB 0.984 38.880 38.000 -0.173 0.000 1.342 93 I HN 0.462 nan 8.210 nan 0.000 0.457 94 Y N 5.672 125.858 120.300 -0.189 0.000 2.331 94 Y HA 0.513 5.063 4.550 -0.002 0.000 0.338 94 Y C -0.875 175.057 175.900 0.054 0.000 0.976 94 Y CA -0.355 57.751 58.100 0.011 0.000 1.137 94 Y CB 1.137 39.612 38.460 0.024 0.000 1.172 94 Y HN 0.378 nan 8.280 nan 0.000 0.478 95 Y N 2.392 123.028 120.300 0.560 0.000 2.334 95 Y HA 0.347 4.896 4.550 -0.002 0.000 0.336 95 Y C 0.307 176.345 175.900 0.230 0.000 0.960 95 Y CA -1.150 57.232 58.100 0.469 0.000 1.164 95 Y CB 1.003 39.831 38.460 0.614 0.000 1.155 95 Y HN 0.660 nan 8.280 nan 0.000 0.478 96 c N 3.274 121.875 118.600 0.002 0.000 2.662 96 c HA 0.682 5.251 4.570 -0.002 0.000 0.420 96 c C 0.233 174.136 174.090 -0.311 0.000 1.314 96 c CA 0.612 56.520 56.329 -0.702 0.000 1.963 96 c CB -0.708 41.449 42.510 -0.590 0.000 2.686 96 c HN 0.925 nan 8.230 nan 0.000 0.609 97 T N 5.377 119.687 114.554 -0.407 0.000 3.012 97 T HA 0.345 4.694 4.350 -0.002 0.000 0.330 97 T C -0.827 173.750 174.700 -0.205 0.000 1.321 97 T CA -0.509 61.387 62.100 -0.340 0.000 1.067 97 T CB 1.060 69.504 68.868 -0.707 0.000 1.235 97 T HN 0.908 nan 8.240 nan 0.000 0.479 98 R N 1.252 121.687 120.500 -0.108 0.000 2.560 98 R HA 0.644 4.983 4.340 -0.002 0.000 0.270 98 R C 0.979 177.306 176.300 0.046 0.000 1.074 98 R CA -0.066 55.984 56.100 -0.084 0.000 1.140 98 R CB 0.546 30.758 30.300 -0.147 0.000 1.073 98 R HN 0.815 nan 8.270 nan 0.000 0.527 99 G N 0.066 108.865 108.800 -0.001 0.000 2.467 99 G HA2 0.237 4.196 3.960 -0.002 0.000 0.243 99 G HA3 0.237 4.196 3.960 -0.002 0.000 0.243 99 G C 0.443 175.243 174.900 -0.167 0.000 1.521 99 G CA 0.320 45.444 45.100 0.040 0.000 1.055 99 G HN 0.690 nan 8.290 nan 0.000 0.553 100 G N -3.910 104.695 108.800 -0.326 0.000 2.917 100 G HA2 0.321 4.280 3.960 -0.002 0.000 0.202 100 G HA3 0.321 4.280 3.960 -0.002 0.000 0.202 100 G C 0.388 175.115 174.900 -0.288 0.000 1.302 100 G CA 1.336 45.997 45.100 -0.732 0.000 0.685 100 G HN 1.362 nan 8.290 nan 0.000 0.914 101 T N -0.039 114.335 114.554 -0.300 0.000 4.743 101 T HA -0.160 4.189 4.350 -0.002 0.000 0.303 101 T C 1.270 175.968 174.700 -0.002 0.000 1.251 101 T CA 1.559 63.590 62.100 -0.115 0.000 2.422 101 T CB -1.490 67.343 68.868 -0.058 0.000 1.789 101 T HN 1.048 nan 8.240 nan 0.000 0.988 102 G N -0.321 108.526 108.800 0.079 0.000 2.729 102 G HA2 0.487 4.446 3.960 -0.002 0.000 0.211 102 G HA3 0.487 4.446 3.960 -0.002 0.000 0.211 102 G C 0.127 175.125 174.900 0.163 0.000 1.182 102 G CA 0.884 46.146 45.100 0.270 0.000 0.851 102 G HN 0.734 nan 8.290 nan 0.000 0.607 103 T N -0.262 114.409 114.554 0.195 0.000 3.225 103 T HA 0.468 4.817 4.350 -0.002 0.000 0.356 103 T C -1.066 173.690 174.700 0.093 0.000 1.460 103 T CA -0.835 61.327 62.100 0.103 0.000 1.126 103 T CB 1.880 70.790 68.868 0.070 0.000 1.321 103 T HN 0.476 nan 8.240 nan 0.000 0.478 104 R N 1.466 122.000 120.500 0.057 0.000 2.564 104 R HA -0.171 4.167 4.340 -0.002 0.000 0.298 104 R C 0.755 177.103 176.300 0.080 0.000 1.011 104 R CA 0.601 56.731 56.100 0.051 0.000 0.867 104 R CB -1.729 28.591 30.300 0.033 0.000 2.352 104 R HN 1.134 nan 8.270 nan 0.000 0.511 105 S N 0.345 116.109 115.700 0.107 0.000 2.853 105 S HA -0.250 4.219 4.470 -0.002 0.000 0.317 105 S C 0.568 175.347 174.600 0.298 0.000 1.307 105 S CA 1.556 59.881 58.200 0.208 0.000 1.101 105 S CB -0.440 62.821 63.200 0.101 0.000 1.242 105 S HN 0.430 nan 8.310 nan 0.000 0.741 106 L N 2.731 124.082 121.223 0.213 0.000 2.562 106 L HA 0.305 4.644 4.340 -0.002 0.000 0.271 106 L C -0.560 176.576 176.870 0.442 0.000 1.167 106 L CA 0.281 55.264 54.840 0.238 0.000 0.917 106 L CB -0.058 42.128 42.059 0.211 0.000 1.187 106 L HN 0.200 nan 8.230 nan 0.000 0.482 107 Y N 6.729 126.937 120.300 -0.153 0.000 2.454 107 Y HA 0.352 4.901 4.550 -0.002 0.000 0.345 107 Y C -0.105 175.524 175.900 -0.452 0.000 0.970 107 Y CA -0.873 57.074 58.100 -0.255 0.000 1.204 107 Y CB -0.149 38.124 38.460 -0.313 0.000 1.122 107 Y HN 0.595 nan 8.280 nan 0.000 0.514 108 Y N -0.020 120.020 120.300 -0.434 0.000 2.675 108 Y HA 0.879 5.428 4.550 -0.001 0.000 0.328 108 Y C -1.565 173.914 175.900 -0.703 0.000 1.092 108 Y CA -2.604 54.999 58.100 -0.827 0.000 1.190 108 Y CB 1.089 39.300 38.460 -0.415 0.000 1.350 108 Y HN 0.143 nan 8.280 nan 0.000 0.525 109 F N 0.935 120.914 119.950 0.048 0.000 2.676 109 F HA 0.270 4.796 4.527 -0.002 0.000 0.371 109 F C 0.532 176.305 175.800 -0.044 0.000 1.141 109 F CA -1.695 56.194 58.000 -0.186 0.000 1.133 109 F CB 0.862 39.544 39.000 -0.529 0.000 1.376 109 F HN 0.687 nan 8.300 nan 0.000 0.491 110 D N 1.690 122.157 120.400 0.112 0.000 2.219 110 D HA -0.132 4.507 4.640 -0.002 0.000 0.205 110 D C -0.448 175.661 176.300 -0.320 0.000 0.970 110 D CA 1.684 55.689 54.000 0.008 0.000 0.851 110 D CB 0.160 41.010 40.800 0.083 0.000 0.943 110 D HN 0.427 nan 8.370 nan 0.000 0.488 111 Y N -2.229 118.080 120.300 0.014 0.000 2.521 111 Y HA 0.388 4.937 4.550 -0.001 0.000 0.332 111 Y C -1.218 174.674 175.900 -0.013 0.000 1.121 111 Y CA -1.156 56.980 58.100 0.059 0.000 1.037 111 Y CB 1.181 39.621 38.460 -0.033 0.000 1.330 111 Y HN -0.238 nan 8.280 nan 0.000 0.452 112 W N 1.169 122.571 121.300 0.171 0.000 2.819 112 W HA 0.703 5.362 4.660 -0.002 0.000 0.337 112 W C 0.270 176.876 176.519 0.145 0.000 1.077 112 W CA -0.784 56.630 57.345 0.115 0.000 1.226 112 W CB 2.043 31.517 29.460 0.023 0.000 1.419 112 W HN 0.697 nan 8.180 nan 0.000 0.502 113 G N 0.629 109.660 108.800 0.385 0.000 2.583 113 G HA2 0.255 4.214 3.960 -0.002 0.000 0.280 113 G HA3 0.255 4.214 3.960 -0.002 0.000 0.280 113 G C 0.144 175.265 174.900 0.367 0.000 1.376 113 G CA -0.312 44.958 45.100 0.284 0.000 1.043 113 G HN 0.457 nan 8.290 nan 0.000 0.538 114 Q N -0.711 119.242 119.800 0.253 0.000 2.291 114 Q HA 0.321 4.660 4.340 -0.002 0.000 0.205 114 Q C 1.205 177.352 176.000 0.245 0.000 0.970 114 Q CA 1.188 57.127 55.803 0.227 0.000 0.876 114 Q CB -0.116 28.703 28.738 0.135 0.000 0.935 114 Q HN 1.186 nan 8.270 nan 0.000 0.455 115 G N -1.322 107.581 108.800 0.173 0.000 2.515 115 G HA2 0.349 4.308 3.960 -0.002 0.000 0.686 115 G HA3 0.349 4.308 3.960 -0.002 0.000 0.686 115 G C -1.409 173.470 174.900 -0.034 0.000 1.274 115 G CA -0.670 44.287 45.100 -0.238 0.000 0.874 115 G HN 0.646 nan 8.290 nan 0.000 0.631 116 A N -0.420 122.382 122.820 -0.029 0.000 2.511 116 A HA 0.882 5.201 4.320 -0.002 0.000 0.292 116 A C -0.247 177.374 177.584 0.060 0.000 1.045 116 A CA 0.961 53.032 52.037 0.055 0.000 0.870 116 A CB 1.191 20.271 19.000 0.133 0.000 1.361 116 A HN 2.385 nan 8.150 nan 0.000 0.396 117 T N 1.245 115.820 114.554 0.035 0.000 2.929 117 T HA 0.700 5.049 4.350 -0.002 0.000 0.284 117 T C -1.004 173.727 174.700 0.052 0.000 1.014 117 T CA -0.417 61.715 62.100 0.054 0.000 1.051 117 T CB 0.949 69.825 68.868 0.013 0.000 1.028 117 T HN 1.600 nan 8.240 nan 0.000 0.485 118 L N 5.061 126.339 121.223 0.091 0.000 2.568 118 L HA 0.566 4.905 4.340 -0.002 0.000 0.262 118 L C -1.303 175.607 176.870 0.066 0.000 0.980 118 L CA -0.463 54.413 54.840 0.059 0.000 0.882 118 L CB 0.865 42.950 42.059 0.043 0.000 1.198 118 L HN 0.705 nan 8.230 nan 0.000 0.425 119 I N 4.945 125.531 120.570 0.028 0.000 2.342 119 I HA 0.377 4.546 4.170 -0.002 0.000 0.291 119 I C -0.194 175.964 176.117 0.068 0.000 1.010 119 I CA -0.667 60.661 61.300 0.046 0.000 1.308 119 I CB 1.565 39.566 38.000 0.002 0.000 1.400 119 I HN 0.222 nan 8.210 nan 0.000 0.488 120 V N 5.980 125.946 119.914 0.087 0.000 2.350 120 V HA 0.510 4.629 4.120 -0.002 0.000 0.276 120 V C 0.100 176.254 176.094 0.100 0.000 1.028 120 V CA 0.161 62.507 62.300 0.076 0.000 0.860 120 V CB 1.104 32.970 31.823 0.071 0.000 0.990 120 V HN 0.887 nan 8.190 nan 0.000 0.453 121 S N 3.309 119.076 115.700 0.112 0.000 2.800 121 S HA 0.572 5.041 4.470 -0.002 0.000 0.293 121 S C 0.511 175.152 174.600 0.069 0.000 1.209 121 S CA 0.301 58.568 58.200 0.111 0.000 0.884 121 S CB 2.088 65.417 63.200 0.215 0.000 1.244 121 S HN 0.506 nan 8.310 nan 0.000 0.540 122 S N 0.042 115.750 115.700 0.014 0.000 2.727 122 S HA 0.508 4.977 4.470 -0.002 0.000 0.249 122 S C 0.586 175.133 174.600 -0.087 0.000 1.079 122 S CA 0.320 58.502 58.200 -0.031 0.000 0.912 122 S CB 0.259 63.431 63.200 -0.045 0.000 0.861 122 S HN 1.047 nan 8.310 nan 0.000 0.484 123 A N 1.765 124.450 122.820 -0.224 0.000 2.547 123 A HA 0.419 4.738 4.320 -0.002 0.000 0.233 123 A C 0.315 177.721 177.584 -0.297 0.000 1.067 123 A CA 0.712 52.473 52.037 -0.459 0.000 0.763 123 A CB 0.014 18.361 19.000 -1.089 0.000 1.007 123 A HN 0.217 nan 8.150 nan 0.000 0.506 124 T N 0.578 115.023 114.554 -0.182 0.000 2.861 124 T HA 0.449 4.798 4.350 -0.002 0.000 0.287 124 T C 0.047 174.849 174.700 0.170 0.000 1.003 124 T CA -0.043 62.078 62.100 0.034 0.000 0.977 124 T CB 0.502 69.396 68.868 0.044 0.000 0.996 124 T HN 0.787 nan 8.240 nan 0.000 0.448 125 T N 5.145 119.856 114.554 0.263 0.000 2.298 125 T HA -0.041 4.308 4.350 -0.002 0.000 0.188 125 T C 0.270 175.145 174.700 0.291 0.000 1.147 125 T CA 0.850 63.124 62.100 0.290 0.000 2.896 125 T CB -0.881 68.081 68.868 0.157 0.000 0.898 125 T HN 0.699 nan 8.240 nan 0.000 0.347 126 T N 2.400 117.213 114.554 0.432 0.000 2.859 126 T HA 0.681 5.030 4.350 -0.002 0.000 0.281 126 T C 0.529 175.506 174.700 0.461 0.000 1.005 126 T CA -0.957 61.381 62.100 0.397 0.000 1.025 126 T CB 1.742 70.914 68.868 0.507 0.000 0.977 126 T HN 0.634 nan 8.240 nan 0.000 0.458 127 A N 4.022 127.031 122.820 0.315 0.000 2.332 127 A HA 0.641 4.960 4.320 -0.002 0.000 0.258 127 A C -2.151 175.569 177.584 0.227 0.000 1.087 127 A CA -1.487 50.739 52.037 0.315 0.000 0.802 127 A CB -0.267 18.826 19.000 0.156 0.000 1.042 127 A HN 0.647 nan 8.150 nan 0.000 0.489 128 P HA 0.248 nan 4.420 nan 0.000 0.282 128 P C -0.743 176.515 177.300 -0.070 0.000 1.249 128 P CA -0.309 62.800 63.100 0.015 0.000 0.806 128 P CB 1.357 32.935 31.700 -0.204 0.000 0.984 129 S N 1.426 117.039 115.700 -0.146 0.000 2.466 129 S HA 0.244 4.713 4.470 -0.002 0.000 0.313 129 S C 0.383 174.639 174.600 -0.572 0.000 1.078 129 S CA -0.565 57.426 58.200 -0.349 0.000 1.115 129 S CB -0.134 62.813 63.200 -0.422 0.000 1.006 129 S HN 0.188 nan 8.310 nan 0.000 0.487 130 V N 4.297 123.973 119.914 -0.396 0.000 2.843 130 V HA 0.241 4.359 4.120 -0.002 0.000 0.305 130 V C -0.618 175.247 176.094 -0.380 0.000 1.065 130 V CA 0.098 62.205 62.300 -0.323 0.000 1.116 130 V CB 0.002 31.714 31.823 -0.186 0.000 0.968 130 V HN 0.651 nan 8.190 nan 0.000 0.487 131 Y N 3.209 123.508 120.300 -0.001 0.000 2.524 131 Y HA 0.486 5.035 4.550 -0.002 0.000 0.347 131 Y C -2.319 173.598 175.900 0.028 0.000 1.005 131 Y CA -3.030 55.080 58.100 0.015 0.000 1.025 131 Y CB 2.006 40.481 38.460 0.025 0.000 1.275 131 Y HN 0.406 nan 8.280 nan 0.000 0.460 132 P HA 0.142 nan 4.420 nan 0.000 0.271 132 P C -0.633 176.753 177.300 0.144 0.000 1.216 132 P CA 0.135 63.330 63.100 0.157 0.000 0.771 132 P CB 1.125 32.906 31.700 0.136 0.000 0.864 133 L N 4.071 125.378 121.223 0.140 0.000 2.353 133 L HA 0.299 4.638 4.340 -0.002 0.000 0.269 133 L C 0.537 177.429 176.870 0.035 0.000 1.085 133 L CA -0.671 54.220 54.840 0.085 0.000 0.938 133 L CB 0.984 43.086 42.059 0.071 0.000 1.312 133 L HN 0.185 nan 8.230 nan 0.000 0.429 134 V N 5.422 125.370 119.914 0.056 0.000 2.630 134 V HA 0.534 4.653 4.120 -0.002 0.000 0.305 134 V C -1.339 174.804 176.094 0.081 0.000 1.046 134 V CA -1.066 61.271 62.300 0.061 0.000 0.934 134 V CB 2.056 33.973 31.823 0.158 0.000 1.003 134 V HN 0.502 nan 8.190 nan 0.000 0.451 135 P HA 0.401 nan 4.420 nan 0.000 0.212 135 P C 0.599 178.018 177.300 0.199 0.000 1.146 135 P CA 1.630 64.809 63.100 0.132 0.000 0.891 135 P CB 1.008 32.764 31.700 0.094 0.000 0.773 136 G N -1.074 107.938 108.800 0.353 0.000 3.815 136 G HA2 0.057 4.016 3.960 -0.002 0.000 0.112 136 G HA3 0.057 4.016 3.960 -0.002 0.000 0.112 136 G C -0.941 174.012 174.900 0.088 0.000 2.124 136 G CA 0.298 45.521 45.100 0.206 0.000 0.991 136 G HN 0.533 nan 8.290 nan 0.000 0.287 137 C N -0.321 119.012 119.300 0.053 0.000 3.302 137 C HA 0.677 5.136 4.460 -0.002 0.000 0.347 137 C C 1.411 176.464 174.990 0.105 0.000 1.218 137 C CA 0.271 59.119 59.018 -0.283 0.000 1.234 137 C CB 0.901 28.448 27.740 -0.321 0.000 1.551 137 C HN 2.295 nan 8.230 nan 0.000 0.501 138 S N 0.647 116.461 115.700 0.191 0.000 1.825 138 S HA -0.345 4.124 4.470 -0.002 0.000 0.220 138 S C -0.023 174.680 174.600 0.172 0.000 0.934 138 S CA 1.825 60.133 58.200 0.180 0.000 1.630 138 S CB -2.428 60.815 63.200 0.072 0.000 2.171 138 S HN 2.035 nan 8.310 nan 0.000 0.545 139 D N 3.621 124.112 120.400 0.151 0.000 4.265 139 D HA 0.263 4.902 4.640 -0.002 0.000 0.234 139 D C 0.497 176.841 176.300 0.075 0.000 1.386 139 D CA 1.417 55.481 54.000 0.107 0.000 0.885 139 D CB -0.467 40.403 40.800 0.117 0.000 1.239 139 D HN 0.695 nan 8.370 nan 0.000 0.681 140 T N 1.303 115.883 114.554 0.043 0.000 2.812 140 T HA 0.198 4.547 4.350 -0.002 0.000 0.137 140 T C 1.178 175.885 174.700 0.011 0.000 0.815 140 T CA 0.431 62.540 62.100 0.014 0.000 0.763 140 T CB 0.157 69.021 68.868 -0.005 0.000 2.198 140 T HN 0.310 nan 8.240 nan 0.000 0.333 141 S N 0.009 115.713 115.700 0.007 0.000 2.826 141 S HA 0.479 4.948 4.470 -0.002 0.000 0.193 141 S C 1.428 176.036 174.600 0.013 0.000 0.838 141 S CA 0.373 58.577 58.200 0.007 0.000 0.844 141 S CB -0.501 62.698 63.200 -0.001 0.000 0.816 141 S HN 0.597 nan 8.310 nan 0.000 0.626 142 G N 0.740 109.547 108.800 0.012 0.000 2.968 142 G HA2 0.359 4.318 3.960 -0.002 0.000 0.206 142 G HA3 0.359 4.318 3.960 -0.002 0.000 0.206 142 G C -0.437 174.479 174.900 0.026 0.000 2.051 142 G CA -0.124 44.986 45.100 0.016 0.000 0.773 142 G HN 0.415 nan 8.290 nan 0.000 0.741 143 S N 0.597 116.311 115.700 0.023 0.000 2.080 143 S HA 0.722 5.191 4.470 -0.002 0.000 0.162 143 S C -0.630 173.987 174.600 0.028 0.000 1.618 143 S CA -0.217 58.002 58.200 0.031 0.000 1.200 143 S CB 0.624 63.838 63.200 0.024 0.000 1.135 143 S HN 0.429 nan 8.310 nan 0.000 0.455 144 S N 1.130 116.849 115.700 0.032 0.000 2.658 144 S HA 0.326 4.795 4.470 -0.002 0.000 0.312 144 S C -1.207 173.404 174.600 0.017 0.000 1.006 144 S CA -0.696 57.515 58.200 0.017 0.000 0.855 144 S CB 0.948 64.144 63.200 -0.006 0.000 1.053 144 S HN 0.320 nan 8.310 nan 0.000 0.455 145 V N 2.163 122.080 119.914 0.006 0.000 2.588 145 V HA 0.656 4.775 4.120 -0.002 0.000 0.304 145 V C 0.134 176.138 176.094 -0.150 0.000 1.042 145 V CA -0.849 61.436 62.300 -0.025 0.000 0.877 145 V CB 1.809 33.673 31.823 0.068 0.000 0.996 145 V HN 0.803 nan 8.190 nan 0.000 0.425 146 T N 6.025 120.489 114.554 -0.150 0.000 2.889 146 T HA 0.658 5.007 4.350 -0.002 0.000 0.291 146 T C -0.394 174.137 174.700 -0.281 0.000 0.995 146 T CA -0.264 61.713 62.100 -0.205 0.000 1.092 146 T CB 1.005 69.791 68.868 -0.137 0.000 0.954 146 T HN 0.296 nan 8.240 nan 0.000 0.506 147 L N 1.102 122.106 121.223 -0.365 0.000 2.230 147 L HA 0.953 5.291 4.340 -0.002 0.000 0.255 147 L C 0.582 177.334 176.870 -0.197 0.000 1.039 147 L CA -0.623 54.013 54.840 -0.339 0.000 0.846 147 L CB 1.557 43.337 42.059 -0.465 0.000 1.419 147 L HN 0.905 nan 8.230 nan 0.000 0.435 148 G N -0.945 107.854 108.800 -0.003 0.000 2.646 148 G HA2 0.538 4.497 3.960 -0.002 0.000 0.291 148 G HA3 0.538 4.497 3.960 -0.002 0.000 0.291 148 G C -2.173 172.901 174.900 0.290 0.000 1.445 148 G CA -0.294 44.907 45.100 0.168 0.000 0.814 148 G HN 0.538 nan 8.290 nan 0.000 0.495 149 c N 1.482 120.285 118.600 0.338 0.000 2.396 149 c HA 0.686 5.255 4.570 -0.002 0.000 0.321 149 c C -0.180 174.000 174.090 0.150 0.000 1.233 149 c CA -0.845 55.596 56.329 0.187 0.000 1.440 149 c CB 0.763 43.296 42.510 0.039 0.000 2.110 149 c HN 0.739 nan 8.230 nan 0.000 0.473 150 L N 6.099 127.417 121.223 0.158 0.000 2.275 150 L HA 0.780 5.119 4.340 -0.002 0.000 0.288 150 L C -0.387 176.541 176.870 0.097 0.000 1.046 150 L CA 0.164 55.102 54.840 0.165 0.000 0.805 150 L CB 1.391 43.591 42.059 0.236 0.000 1.193 150 L HN 0.599 nan 8.230 nan 0.000 0.426 151 V N 5.221 125.174 119.914 0.065 0.000 2.326 151 V HA 0.537 4.656 4.120 -0.002 0.000 0.281 151 V C -0.614 175.576 176.094 0.160 0.000 1.015 151 V CA -0.578 61.718 62.300 -0.006 0.000 0.823 151 V CB 1.185 32.940 31.823 -0.114 0.000 1.009 151 V HN 0.883 nan 8.190 nan 0.000 0.436 152 K N 4.455 124.903 120.400 0.080 0.000 2.450 152 K HA 0.657 4.976 4.320 -0.002 0.000 0.257 152 K C 0.418 177.079 176.600 0.101 0.000 0.953 152 K CA 0.182 56.554 56.287 0.142 0.000 0.844 152 K CB 1.269 33.867 32.500 0.163 0.000 1.103 152 K HN 1.487 nan 8.250 nan 0.000 0.429 153 G N 3.615 112.483 108.800 0.112 0.000 2.145 153 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.145 153 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.145 153 G C -0.607 174.435 174.900 0.237 0.000 1.017 153 G CA 0.125 45.242 45.100 0.030 0.000 0.682 153 G HN 0.562 nan 8.290 nan 0.000 0.504 154 Y N -1.294 119.165 120.300 0.266 0.000 2.565 154 Y HA 0.909 5.458 4.550 -0.002 0.000 0.325 154 Y C -0.170 176.070 175.900 0.568 0.000 1.221 154 Y CA -3.421 54.835 58.100 0.261 0.000 1.316 154 Y CB 0.720 39.017 38.460 -0.271 0.000 1.404 154 Y HN 0.338 nan 8.280 nan 0.000 0.527 155 F N 1.499 121.660 119.950 0.350 0.000 2.665 155 F HA 0.610 5.135 4.527 -0.002 0.000 0.308 155 F C -3.011 173.048 175.800 0.433 0.000 1.112 155 F CA -2.271 55.882 58.000 0.254 0.000 0.972 155 F CB 2.222 41.244 39.000 0.038 0.000 1.295 155 F HN 0.422 nan 8.300 nan 0.000 0.440 156 P HA 0.367 nan 4.420 nan 0.000 0.306 156 P C -0.349 176.940 177.300 -0.018 0.000 1.309 156 P CA -0.130 62.657 63.100 -0.522 0.000 0.759 156 P CB 1.008 32.397 31.700 -0.519 0.000 1.314 157 G N -0.428 108.245 108.800 -0.211 0.000 2.583 157 G HA2 0.264 4.223 3.960 -0.002 0.000 0.275 157 G HA3 0.264 4.223 3.960 -0.002 0.000 0.275 157 G C -2.206 172.700 174.900 0.010 0.000 1.342 157 G CA -0.856 44.192 45.100 -0.087 0.000 1.030 157 G HN 0.367 nan 8.290 nan 0.000 0.520 158 P HA 0.157 nan 4.420 nan 0.000 0.266 158 P C -0.334 176.965 177.300 -0.002 0.000 1.186 158 P CA -0.089 62.998 63.100 -0.020 0.000 0.767 158 P CB 0.940 32.620 31.700 -0.034 0.000 0.820 159 V N 2.763 122.551 119.914 -0.211 0.000 2.667 159 V HA 0.626 4.745 4.120 -0.002 0.000 0.308 159 V C -0.543 175.378 176.094 -0.289 0.000 1.048 159 V CA -0.345 61.697 62.300 -0.430 0.000 0.928 159 V CB 2.111 33.260 31.823 -1.124 0.000 1.004 159 V HN 0.690 nan 8.190 nan 0.000 0.444 160 T N 3.257 117.683 114.554 -0.213 0.000 2.791 160 T HA 0.658 5.007 4.350 -0.002 0.000 0.288 160 T C -0.687 173.913 174.700 -0.167 0.000 0.999 160 T CA -0.583 61.425 62.100 -0.153 0.000 0.952 160 T CB 1.012 69.820 68.868 -0.101 0.000 0.938 160 T HN 0.510 nan 8.240 nan 0.000 0.444 161 V N 3.485 123.312 119.914 -0.145 0.000 2.432 161 V HA 0.528 4.647 4.120 -0.002 0.000 0.275 161 V C 0.214 176.209 176.094 -0.166 0.000 1.043 161 V CA -0.673 61.503 62.300 -0.208 0.000 0.925 161 V CB 1.143 32.833 31.823 -0.221 0.000 0.985 161 V HN 0.737 nan 8.190 nan 0.000 0.466 162 K N 2.925 123.193 120.400 -0.220 0.000 2.164 162 K HA 0.497 4.816 4.320 -0.002 0.000 0.258 162 K C -0.676 175.790 176.600 -0.223 0.000 0.951 162 K CA -0.293 55.921 56.287 -0.123 0.000 0.844 162 K CB 1.550 33.995 32.500 -0.091 0.000 1.099 162 K HN 0.620 nan 8.250 nan 0.000 0.435 163 W N 1.404 122.667 121.300 -0.061 0.000 4.453 163 W HA 0.261 4.920 4.660 -0.002 0.000 0.231 163 W C 0.026 176.520 176.519 -0.042 0.000 3.360 163 W CA -0.087 57.224 57.345 -0.056 0.000 1.355 163 W CB 0.298 29.715 29.460 -0.072 0.000 2.076 163 W HN 0.599 nan 8.180 nan 0.000 0.376 164 N N -0.459 118.407 118.700 0.276 0.000 2.287 164 N HA 0.140 4.879 4.740 -0.002 0.000 0.289 164 N C -2.000 173.579 175.510 0.114 0.000 1.066 164 N CA -0.547 52.605 53.050 0.170 0.000 0.841 164 N CB 2.055 40.637 38.487 0.159 0.000 1.599 164 N HN 0.043 nan 8.380 nan 0.000 0.476 165 Y N 0.927 121.267 120.300 0.066 0.000 2.335 165 Y HA 0.535 5.084 4.550 -0.002 0.000 0.323 165 Y C 0.968 176.891 175.900 0.039 0.000 1.224 165 Y CA 0.895 59.022 58.100 0.045 0.000 1.241 165 Y CB 1.291 39.771 38.460 0.033 0.000 1.235 165 Y HN 0.913 nan 8.280 nan 0.000 0.492 166 G N 2.389 111.456 108.800 0.445 0.000 2.467 166 G HA2 0.252 4.211 3.960 -0.002 0.000 0.226 166 G HA3 0.252 4.211 3.960 -0.002 0.000 0.226 166 G C -0.904 174.091 174.900 0.159 0.000 1.162 166 G CA -0.467 44.770 45.100 0.228 0.000 0.838 166 G HN 0.906 nan 8.290 nan 0.000 0.498 167 A N 1.298 124.246 122.820 0.213 0.000 2.451 167 A HA 0.685 5.004 4.320 -0.002 0.000 0.266 167 A C 0.841 178.472 177.584 0.079 0.000 1.119 167 A CA 0.537 52.644 52.037 0.117 0.000 0.786 167 A CB -0.003 19.078 19.000 0.136 0.000 1.061 167 A HN 1.633 nan 8.150 nan 0.000 0.503 168 L N 1.276 122.526 121.223 0.046 0.000 2.977 168 L HA 0.470 4.809 4.340 -0.002 0.000 0.338 168 L C -0.303 176.578 176.870 0.018 0.000 1.291 168 L CA 0.461 55.321 54.840 0.032 0.000 0.747 168 L CB -1.789 40.290 42.059 0.034 0.000 1.160 168 L HN 1.423 nan 8.230 nan 0.000 0.567 169 S N 1.190 116.899 115.700 0.014 0.000 2.912 169 S HA 0.086 4.555 4.470 -0.002 0.000 0.857 169 S C -0.220 174.369 174.600 -0.018 0.000 0.919 169 S CA 0.527 58.722 58.200 -0.008 0.000 1.424 169 S CB -1.087 62.106 63.200 -0.013 0.000 1.019 169 S HN 1.754 nan 8.310 nan 0.000 0.231 170 S N 2.310 117.984 115.700 -0.044 0.000 2.923 170 S HA 0.433 4.902 4.470 -0.002 0.000 0.142 170 S C -0.160 174.377 174.600 -0.105 0.000 0.692 170 S CA -0.523 57.628 58.200 -0.081 0.000 0.848 170 S CB -0.079 63.098 63.200 -0.037 0.000 1.562 170 S HN 1.832 nan 8.310 nan 0.000 0.535 171 G N 1.151 109.877 108.800 -0.125 0.000 2.329 171 G HA2 0.573 4.532 3.960 -0.002 0.000 0.309 171 G HA3 0.573 4.532 3.960 -0.002 0.000 0.309 171 G C -0.205 174.585 174.900 -0.183 0.000 1.110 171 G CA -0.653 44.373 45.100 -0.123 0.000 0.923 171 G HN 1.020 nan 8.290 nan 0.000 0.430 172 V N 4.116 123.928 119.914 -0.170 0.000 2.509 172 V HA 0.719 4.838 4.120 -0.002 0.000 0.284 172 V C -0.693 175.341 176.094 -0.100 0.000 1.047 172 V CA -1.013 61.166 62.300 -0.201 0.000 0.952 172 V CB 1.222 32.963 31.823 -0.138 0.000 0.988 172 V HN 0.597 nan 8.190 nan 0.000 0.469 173 R N 4.317 124.764 120.500 -0.088 0.000 2.409 173 R HA 0.445 4.784 4.340 -0.002 0.000 0.313 173 R C -0.668 175.636 176.300 0.007 0.000 0.953 173 R CA -0.375 55.703 56.100 -0.037 0.000 0.849 173 R CB 1.457 31.735 30.300 -0.037 0.000 1.171 173 R HN 0.836 nan 8.270 nan 0.000 0.458 174 T N 2.228 116.801 114.554 0.033 0.000 2.781 174 T HA 0.200 4.549 4.350 -0.002 0.000 0.305 174 T C 0.636 175.367 174.700 0.051 0.000 1.001 174 T CA -0.508 61.629 62.100 0.062 0.000 0.950 174 T CB 1.299 70.208 68.868 0.068 0.000 0.955 174 T HN 0.126 nan 8.240 nan 0.000 0.471 175 V N 3.787 123.735 119.914 0.057 0.000 2.599 175 V HA 0.082 4.201 4.120 -0.002 0.000 0.300 175 V C 1.171 177.306 176.094 0.068 0.000 1.034 175 V CA -0.061 62.271 62.300 0.055 0.000 1.115 175 V CB 1.171 33.028 31.823 0.056 0.000 0.934 175 V HN 0.994 nan 8.190 nan 0.000 0.485 176 S N 3.737 119.474 115.700 0.061 0.000 2.580 176 S HA 0.132 4.601 4.470 -0.002 0.000 0.266 176 S C 0.552 175.212 174.600 0.100 0.000 1.354 176 S CA -0.002 58.241 58.200 0.072 0.000 1.008 176 S CB 0.826 64.060 63.200 0.056 0.000 0.898 176 S HN 0.941 nan 8.310 nan 0.000 0.555 177 S N 0.345 116.123 115.700 0.131 0.000 2.645 177 S HA 0.624 5.093 4.470 -0.002 0.000 0.266 177 S C -0.687 174.029 174.600 0.194 0.000 1.258 177 S CA -0.249 58.071 58.200 0.200 0.000 0.990 177 S CB 0.966 64.320 63.200 0.256 0.000 0.967 177 S HN 1.066 nan 8.310 nan 0.000 0.556 178 V N 3.580 123.621 119.914 0.211 0.000 2.969 178 V HA 0.535 4.654 4.120 -0.002 0.000 0.304 178 V C -1.373 174.673 176.094 -0.081 0.000 1.192 178 V CA -0.809 61.546 62.300 0.091 0.000 0.962 178 V CB 1.700 33.547 31.823 0.041 0.000 1.045 178 V HN 0.906 nan 8.190 nan 0.000 0.428 179 L N 4.751 125.812 121.223 -0.271 0.000 2.375 179 L HA 0.643 4.982 4.340 -0.002 0.000 0.271 179 L C -0.128 176.604 176.870 -0.229 0.000 1.107 179 L CA 0.018 54.544 54.840 -0.523 0.000 0.806 179 L CB 1.453 43.169 42.059 -0.572 0.000 1.146 179 L HN 0.906 nan 8.230 nan 0.000 0.447 180 Q N 2.139 121.829 119.800 -0.184 0.000 2.269 180 Q HA 0.276 4.615 4.340 -0.002 0.000 0.263 180 Q C -0.300 175.683 176.000 -0.029 0.000 0.983 180 Q CA -0.341 55.420 55.803 -0.071 0.000 0.777 180 Q CB 1.579 30.300 28.738 -0.029 0.000 1.273 180 Q HN 0.693 nan 8.270 nan 0.000 0.440 181 S N 2.623 118.309 115.700 -0.024 0.000 3.261 181 S HA -0.264 4.205 4.470 -0.002 0.000 0.287 181 S C 0.996 175.582 174.600 -0.023 0.000 1.281 181 S CA 1.437 59.650 58.200 0.022 0.000 1.053 181 S CB -1.862 61.408 63.200 0.117 0.000 1.251 181 S HN 1.752 nan 8.310 nan 0.000 0.659 182 G N -0.697 108.008 108.800 -0.158 0.000 2.258 182 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.233 182 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.233 182 G C -0.062 174.471 174.900 -0.611 0.000 1.006 182 G CA 0.216 45.091 45.100 -0.376 0.000 0.620 182 G HN 0.696 nan 8.290 nan 0.000 0.511 183 F N -0.434 119.414 119.950 -0.170 0.000 2.594 183 F HA 0.838 5.364 4.527 -0.002 0.000 0.335 183 F C 0.356 175.968 175.800 -0.314 0.000 1.058 183 F CA -1.339 56.592 58.000 -0.116 0.000 0.981 183 F CB 1.065 40.022 39.000 -0.071 0.000 1.289 183 F HN 0.010 nan 8.300 nan 0.000 0.490 184 Y N -0.445 119.700 120.300 -0.257 0.000 2.567 184 Y HA 0.640 5.189 4.550 -0.002 0.000 0.333 184 Y C 0.113 175.698 175.900 -0.525 0.000 1.106 184 Y CA -0.497 57.335 58.100 -0.448 0.000 1.157 184 Y CB 2.186 40.174 38.460 -0.785 0.000 1.277 184 Y HN 0.450 nan 8.280 nan 0.000 0.490 185 S N 1.127 116.848 115.700 0.036 0.000 2.556 185 S HA 0.842 5.311 4.470 -0.002 0.000 0.271 185 S C -1.779 172.993 174.600 0.286 0.000 1.135 185 S CA -0.646 57.677 58.200 0.205 0.000 0.858 185 S CB 1.437 64.712 63.200 0.124 0.000 1.114 185 S HN 0.586 nan 8.310 nan 0.000 0.468 186 L N -0.179 121.214 121.223 0.283 0.000 3.079 186 L HA 0.924 5.263 4.340 -0.002 0.000 0.278 186 L C -1.426 175.534 176.870 0.151 0.000 1.026 186 L CA -0.767 54.195 54.840 0.202 0.000 0.963 186 L CB 1.428 43.615 42.059 0.214 0.000 1.526 186 L HN 0.609 nan 8.230 nan 0.000 0.397 187 S N -0.501 115.271 115.700 0.121 0.000 2.540 187 S HA 0.859 5.328 4.470 -0.002 0.000 0.275 187 S C -0.937 173.741 174.600 0.129 0.000 1.123 187 S CA -0.430 57.841 58.200 0.118 0.000 0.907 187 S CB 1.536 64.801 63.200 0.109 0.000 1.081 187 S HN 1.031 nan 8.310 nan 0.000 0.476 188 S N 1.905 117.723 115.700 0.197 0.000 2.538 188 S HA 0.767 5.236 4.470 -0.002 0.000 0.288 188 S C -1.317 173.453 174.600 0.283 0.000 1.108 188 S CA -0.674 57.680 58.200 0.256 0.000 0.971 188 S CB 0.492 63.925 63.200 0.390 0.000 1.041 188 S HN 0.628 nan 8.310 nan 0.000 0.483 189 L N 3.685 124.933 121.223 0.042 0.000 2.323 189 L HA 0.828 5.167 4.340 -0.002 0.000 0.265 189 L C -0.103 176.509 176.870 -0.431 0.000 1.012 189 L CA -0.749 53.993 54.840 -0.163 0.000 0.820 189 L CB 1.526 43.527 42.059 -0.096 0.000 1.334 189 L HN 0.588 nan 8.230 nan 0.000 0.427 190 V N 0.218 119.763 119.914 -0.614 0.000 3.178 190 V HA 0.815 4.934 4.120 -0.002 0.000 0.302 190 V C -1.197 174.635 176.094 -0.438 0.000 1.262 190 V CA -0.269 61.673 62.300 -0.596 0.000 1.030 190 V CB 2.700 33.923 31.823 -1.001 0.000 1.074 190 V HN 0.968 nan 8.190 nan 0.000 0.438 191 T N 1.823 116.198 114.554 -0.298 0.000 2.879 191 T HA 0.757 5.106 4.350 -0.002 0.000 0.290 191 T C -0.736 173.862 174.700 -0.170 0.000 0.993 191 T CA -0.519 61.446 62.100 -0.225 0.000 0.975 191 T CB 1.181 69.958 68.868 -0.153 0.000 0.981 191 T HN 1.382 nan 8.240 nan 0.000 0.439 192 V N 0.646 120.466 119.914 -0.158 0.000 2.513 192 V HA 0.789 4.908 4.120 -0.002 0.000 0.299 192 V C -2.653 173.426 176.094 -0.025 0.000 1.035 192 V CA -2.932 59.319 62.300 -0.081 0.000 0.889 192 V CB 1.518 33.293 31.823 -0.080 0.000 0.988 192 V HN 0.775 nan 8.190 nan 0.000 0.440 193 P HA 0.223 nan 4.420 nan 0.000 0.277 193 P C 0.863 178.204 177.300 0.068 0.000 1.240 193 P CA 0.325 63.443 63.100 0.029 0.000 0.798 193 P CB 1.578 33.288 31.700 0.017 0.000 0.979 194 S N 2.290 118.038 115.700 0.079 0.000 2.705 194 S HA -0.363 4.106 4.470 -0.002 0.000 0.359 194 S C 1.899 176.550 174.600 0.084 0.000 1.373 194 S CA 2.734 60.985 58.200 0.085 0.000 1.179 194 S CB -2.669 60.561 63.200 0.051 0.000 1.312 194 S HN 0.733 nan 8.310 nan 0.000 0.458 195 S N 1.133 116.871 115.700 0.064 0.000 2.348 195 S HA -0.005 4.464 4.470 -0.002 0.000 0.221 195 S C 1.151 175.797 174.600 0.078 0.000 1.033 195 S CA 1.346 59.578 58.200 0.054 0.000 1.010 195 S CB -0.856 62.369 63.200 0.042 0.000 0.891 195 S HN 0.593 nan 8.310 nan 0.000 0.442 196 T N 2.716 117.331 114.554 0.102 0.000 2.779 196 T HA 0.324 4.673 4.350 -0.002 0.000 0.296 196 T C -0.712 174.137 174.700 0.249 0.000 0.938 196 T CA 0.106 62.287 62.100 0.134 0.000 1.119 196 T CB -0.512 68.417 68.868 0.101 0.000 0.891 196 T HN 0.497 nan 8.240 nan 0.000 0.526 197 W N 6.648 127.956 121.300 0.012 0.000 3.078 197 W HA -0.188 4.471 4.660 -0.002 0.000 0.462 197 W C -2.211 174.314 176.519 0.010 0.000 1.859 197 W CA -0.690 56.664 57.345 0.014 0.000 0.459 197 W CB -0.688 28.778 29.460 0.009 0.000 2.859 197 W HN 0.487 nan 8.180 nan 0.000 0.416 198 P HA -0.186 nan 4.420 nan 0.000 0.229 198 P C 1.484 178.666 177.300 -0.196 0.000 1.150 198 P CA 2.228 64.814 63.100 -0.857 0.000 0.765 198 P CB -0.259 30.844 31.700 -0.995 0.000 0.783 199 S N 0.714 116.371 115.700 -0.071 0.000 2.460 199 S HA -0.216 4.253 4.470 -0.002 0.000 0.241 199 S C 1.162 175.795 174.600 0.055 0.000 1.051 199 S CA 1.140 59.339 58.200 -0.002 0.000 1.223 199 S CB -1.333 61.878 63.200 0.019 0.000 1.160 199 S HN 0.342 nan 8.310 nan 0.000 0.424 200 Q N 1.611 121.477 119.800 0.110 0.000 2.340 200 Q HA 0.434 4.773 4.340 -0.002 0.000 0.268 200 Q C -1.286 174.813 176.000 0.166 0.000 1.031 200 Q CA -0.616 55.254 55.803 0.111 0.000 0.804 200 Q CB 0.714 29.502 28.738 0.083 0.000 1.286 200 Q HN 0.227 nan 8.270 nan 0.000 0.448 201 T N 2.520 117.169 114.554 0.157 0.000 2.819 201 T HA 0.146 4.495 4.350 -0.002 0.000 0.282 201 T C 0.791 175.604 174.700 0.188 0.000 1.013 201 T CA 0.092 62.310 62.100 0.195 0.000 1.159 201 T CB -0.178 68.774 68.868 0.140 0.000 1.007 201 T HN 0.477 nan 8.240 nan 0.000 0.514 202 V N 3.326 123.368 119.914 0.213 0.000 3.403 202 V HA 0.692 4.811 4.120 -0.002 0.000 0.305 202 V C 0.411 176.635 176.094 0.216 0.000 1.060 202 V CA -0.955 61.459 62.300 0.191 0.000 1.053 202 V CB 0.793 32.705 31.823 0.148 0.000 1.198 202 V HN 0.815 nan 8.190 nan 0.000 0.447 203 I N -0.572 120.156 120.570 0.265 0.000 2.882 203 I HA 0.380 4.549 4.170 -0.002 0.000 0.298 203 I C -1.111 174.870 176.117 -0.226 0.000 1.462 203 I CA -0.442 60.899 61.300 0.068 0.000 1.000 203 I CB 2.294 40.313 38.000 0.032 0.000 1.340 203 I HN 0.888 nan 8.210 nan 0.000 0.462 204 c N 1.910 120.188 118.600 -0.536 0.000 2.341 204 c HA 0.584 5.153 4.570 -0.002 0.000 0.338 204 c C 0.008 173.765 174.090 -0.555 0.000 1.257 204 c CA -0.870 54.824 56.329 -1.059 0.000 1.883 204 c CB 0.290 42.100 42.510 -1.166 0.000 2.334 204 c HN 0.791 nan 8.230 nan 0.000 0.524 205 N N 1.058 119.486 118.700 -0.453 0.000 2.469 205 N HA 0.529 5.268 4.740 -0.002 0.000 0.253 205 N C -1.036 174.324 175.510 -0.249 0.000 0.970 205 N CA -0.287 52.606 53.050 -0.262 0.000 0.940 205 N CB 0.993 39.382 38.487 -0.163 0.000 1.128 205 N HN 0.652 nan 8.380 nan 0.000 0.503 206 V N 2.693 122.475 119.914 -0.220 0.000 2.348 206 V HA 0.621 4.740 4.120 -0.002 0.000 0.270 206 V C 0.165 176.171 176.094 -0.146 0.000 1.037 206 V CA -0.527 61.650 62.300 -0.205 0.000 0.872 206 V CB 0.525 32.217 31.823 -0.219 0.000 1.002 206 V HN 0.734 nan 8.190 nan 0.000 0.464 207 A N 3.754 126.498 122.820 -0.128 0.000 2.356 207 A HA 0.805 5.124 4.320 -0.002 0.000 0.323 207 A C -0.923 176.633 177.584 -0.046 0.000 1.119 207 A CA -0.516 51.478 52.037 -0.073 0.000 0.790 207 A CB 1.268 20.232 19.000 -0.059 0.000 1.273 207 A HN 0.859 nan 8.150 nan 0.000 0.452 208 H N 2.594 121.592 119.070 -0.120 0.000 3.036 208 H HA 0.393 4.948 4.556 -0.002 0.000 0.295 208 H C -2.189 173.099 175.328 -0.066 0.000 1.124 208 H CA -2.089 53.890 56.048 -0.116 0.000 1.507 208 H CB 1.159 30.865 29.762 -0.092 0.000 1.591 208 H HN 0.382 nan 8.280 nan 0.000 0.510 209 P HA -0.379 nan 4.420 nan 0.000 0.245 209 P C 0.074 177.273 177.300 -0.167 0.000 0.734 209 P CA 3.034 66.078 63.100 -0.093 0.000 1.071 209 P CB -0.681 30.981 31.700 -0.063 0.000 0.739 210 A N -0.684 121.933 122.820 -0.338 0.000 3.125 210 A HA 0.236 4.554 4.320 -0.002 0.000 0.272 210 A C 0.970 178.453 177.584 -0.168 0.000 1.976 210 A CA 1.069 52.949 52.037 -0.262 0.000 1.502 210 A CB -1.548 17.256 19.000 -0.326 0.000 0.959 210 A HN 0.278 nan 8.150 nan 0.000 0.608 211 S N -0.795 114.844 115.700 -0.100 0.000 3.256 211 S HA -0.245 4.224 4.470 -0.002 0.000 0.386 211 S C 0.414 174.997 174.600 -0.027 0.000 1.056 211 S CA 1.924 60.093 58.200 -0.052 0.000 1.087 211 S CB -1.495 61.682 63.200 -0.039 0.000 0.890 211 S HN 1.140 nan 8.310 nan 0.000 0.496 212 K N 0.137 120.532 120.400 -0.010 0.000 2.156 212 K HA 0.663 4.982 4.320 -0.002 0.000 0.254 212 K C -0.558 176.036 176.600 -0.010 0.000 0.950 212 K CA -0.657 55.632 56.287 0.003 0.000 0.849 212 K CB 1.449 33.966 32.500 0.028 0.000 1.100 212 K HN 0.010 nan 8.250 nan 0.000 0.434 213 T N 1.144 115.683 114.554 -0.025 0.000 2.824 213 T HA 0.401 4.750 4.350 -0.002 0.000 0.282 213 T C -1.052 173.617 174.700 -0.053 0.000 0.993 213 T CA -0.936 61.137 62.100 -0.045 0.000 0.967 213 T CB 1.257 70.101 68.868 -0.040 0.000 0.960 213 T HN 0.551 nan 8.240 nan 0.000 0.441 214 D N 1.109 121.461 120.400 -0.080 0.000 2.414 214 D HA 0.799 5.438 4.640 -0.002 0.000 0.241 214 D C -0.970 175.271 176.300 -0.099 0.000 1.008 214 D CA -0.550 53.399 54.000 -0.085 0.000 1.001 214 D CB 2.042 42.776 40.800 -0.110 0.000 1.277 214 D HN 0.493 nan 8.370 nan 0.000 0.538 215 L N 0.721 121.892 121.223 -0.088 0.000 2.505 215 L HA 0.759 5.098 4.340 -0.002 0.000 0.259 215 L C -1.852 174.969 176.870 -0.082 0.000 0.952 215 L CA -0.273 54.509 54.840 -0.097 0.000 0.840 215 L CB 1.661 43.683 42.059 -0.063 0.000 1.358 215 L HN 0.554 nan 8.230 nan 0.000 0.409 216 I N 2.851 123.359 120.570 -0.104 0.000 2.604 216 I HA 0.593 4.762 4.170 -0.002 0.000 0.306 216 I C -1.540 174.541 176.117 -0.061 0.000 1.912 216 I CA -0.368 60.902 61.300 -0.050 0.000 0.927 216 I CB 1.809 39.792 38.000 -0.029 0.000 1.473 216 I HN 0.800 nan 8.210 nan 0.000 0.634 217 K N 0.000 120.422 120.400 0.037 0.000 2.780 217 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 217 K CA 0.000 56.355 56.287 0.114 0.000 0.838 217 K CB 0.000 32.606 32.500 0.176 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543