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 1ewp_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA -0.241 nan 4.420 nan 0.000 0.297 2 P C 1.652 179.046 177.300 0.157 0.000 1.923 2 P CA 2.694 65.877 63.100 0.138 0.000 1.732 2 P CB -0.409 31.323 31.700 0.054 0.000 0.302 3 A N -1.676 121.192 122.820 0.080 0.000 1.833 3 A HA -0.108 4.280 4.320 0.114 0.000 0.360 3 A C 0.906 178.473 177.584 -0.028 0.000 5.277 3 A CA 3.750 55.798 52.037 0.018 0.000 1.033 3 A CB -1.854 17.121 19.000 -0.041 0.000 0.922 3 A HN 1.715 nan 8.150 nan 0.000 0.549 4 A N -2.968 119.724 122.820 -0.214 0.000 2.566 4 A HA 0.623 5.012 4.320 0.114 0.000 0.297 4 A C -0.903 176.329 177.584 -0.586 0.000 1.059 4 A CA 0.300 52.056 52.037 -0.468 0.000 0.691 4 A CB 1.563 20.387 19.000 -0.294 0.000 1.282 4 A HN 1.668 nan 8.150 nan 0.000 0.401 5 V N 1.817 121.231 119.914 -0.834 0.000 2.760 5 V HA 0.648 4.836 4.120 0.114 0.000 0.309 5 V C -1.472 174.320 176.094 -0.503 0.000 1.077 5 V CA -0.473 61.429 62.300 -0.663 0.000 0.910 5 V CB 2.172 33.595 31.823 -0.665 0.000 1.008 5 V HN 0.931 nan 8.190 nan 0.000 0.424 6 D N 2.425 122.572 120.400 -0.421 0.000 2.476 6 D HA 0.295 5.003 4.640 0.114 0.000 0.251 6 D C 0.041 176.224 176.300 -0.194 0.000 1.291 6 D CA -0.462 53.416 54.000 -0.203 0.000 0.939 6 D CB 1.194 41.919 40.800 -0.126 0.000 1.221 6 D HN 0.498 nan 8.370 nan 0.000 0.567 7 W N 2.608 123.926 121.300 0.030 0.000 2.699 7 W HA 0.049 4.784 4.660 0.124 0.000 0.249 7 W C 2.077 178.607 176.519 0.018 0.000 1.280 7 W CA -0.074 57.300 57.345 0.049 0.000 1.345 7 W CB 0.289 29.809 29.460 0.100 0.000 1.128 7 W HN 0.300 nan 8.180 nan 0.000 0.642 8 R N 0.062 120.657 120.500 0.160 0.000 2.115 8 R HA -0.057 4.351 4.340 0.114 0.000 0.230 8 R C 2.150 178.460 176.300 0.017 0.000 1.111 8 R CA 1.294 57.431 56.100 0.062 0.000 0.976 8 R CB -0.644 29.631 30.300 -0.042 0.000 0.870 8 R HN 0.056 nan 8.270 nan 0.000 0.445 9 A N 0.477 123.290 122.820 -0.012 0.000 2.259 9 A HA 0.040 4.428 4.320 0.114 0.000 0.208 9 A C 1.511 179.088 177.584 -0.011 0.000 1.201 9 A CA 0.466 52.483 52.037 -0.033 0.000 0.824 9 A CB 0.046 19.004 19.000 -0.071 0.000 0.838 9 A HN 0.045 nan 8.150 nan 0.000 0.485 10 R N -1.407 119.121 120.500 0.048 0.000 2.543 10 R HA 0.295 4.703 4.340 0.114 0.000 0.323 10 R C 1.095 177.481 176.300 0.143 0.000 1.002 10 R CA 0.778 56.956 56.100 0.131 0.000 1.106 10 R CB 0.128 30.579 30.300 0.252 0.000 1.280 10 R HN 0.577 nan 8.270 nan 0.000 0.549 11 G N -0.320 108.481 108.800 0.002 0.000 2.179 11 G HA2 -0.335 3.693 3.960 0.114 0.000 0.257 11 G HA3 -0.335 3.693 3.960 0.114 0.000 0.257 11 G C 0.622 175.156 174.900 -0.610 0.000 1.010 11 G CA 0.440 45.426 45.100 -0.191 0.000 0.736 11 G HN 0.427 nan 8.290 nan 0.000 0.513 12 A N -1.179 121.451 122.820 -0.315 0.000 2.348 12 A HA 0.685 5.074 4.320 0.114 0.000 0.224 12 A C 0.749 178.260 177.584 -0.121 0.000 1.227 12 A CA 1.026 52.846 52.037 -0.362 0.000 0.885 12 A CB 0.687 19.817 19.000 0.217 0.000 0.933 12 A HN 1.007 nan 8.150 nan 0.000 0.506 13 V N 1.160 121.044 119.914 -0.050 0.000 2.588 13 V HA 0.404 4.592 4.120 0.114 0.000 0.304 13 V C 0.533 176.653 176.094 0.043 0.000 1.042 13 V CA -0.300 62.035 62.300 0.058 0.000 0.877 13 V CB 1.643 33.564 31.823 0.162 0.000 0.996 13 V HN 0.479 nan 8.190 nan 0.000 0.425 14 T N 1.964 116.555 114.554 0.061 0.000 2.754 14 T HA 0.699 5.117 4.350 0.114 0.000 0.286 14 T C 0.464 175.220 174.700 0.093 0.000 0.997 14 T CA 0.048 62.184 62.100 0.060 0.000 0.982 14 T CB 1.134 70.035 68.868 0.055 0.000 1.027 14 T HN 1.160 nan 8.240 nan 0.000 0.529 15 A N 0.845 123.714 122.820 0.082 0.000 2.466 15 A HA 0.479 4.867 4.320 0.114 0.000 0.238 15 A C 0.537 178.170 177.584 0.081 0.000 1.074 15 A CA -0.698 51.397 52.037 0.096 0.000 0.774 15 A CB -0.274 18.771 19.000 0.076 0.000 1.015 15 A HN 0.854 nan 8.150 nan 0.000 0.498 16 V N 2.683 122.644 119.914 0.078 0.000 2.673 16 V HA 0.068 4.257 4.120 0.114 0.000 0.303 16 V C 0.722 176.826 176.094 0.016 0.000 1.046 16 V CA 0.626 62.932 62.300 0.009 0.000 1.126 16 V CB 0.216 32.035 31.823 -0.006 0.000 0.934 16 V HN 0.955 nan 8.190 nan 0.000 0.487 17 K N 2.788 123.184 120.400 -0.008 0.000 2.380 17 K HA 0.591 4.979 4.320 0.114 0.000 0.243 17 K C -1.012 175.503 176.600 -0.142 0.000 1.071 17 K CA -0.918 55.366 56.287 -0.005 0.000 0.942 17 K CB 0.949 33.543 32.500 0.156 0.000 1.324 17 K HN 0.619 nan 8.250 nan 0.000 0.517 18 D N 1.004 121.275 120.400 -0.215 0.000 2.575 18 D HA 0.034 4.743 4.640 0.114 0.000 0.250 18 D C 0.129 176.127 176.300 -0.504 0.000 1.279 18 D CA -0.348 53.488 54.000 -0.272 0.000 0.925 18 D CB 1.380 42.130 40.800 -0.084 0.000 1.261 18 D HN 0.556 nan 8.370 nan 0.000 0.567 19 Q N 2.995 122.374 119.800 -0.703 0.000 2.435 19 Q HA 0.197 4.605 4.340 0.114 0.000 0.207 19 Q C 1.143 177.134 176.000 -0.016 0.000 0.956 19 Q CA 0.549 55.983 55.803 -0.614 0.000 0.917 19 Q CB 0.083 28.453 28.738 -0.614 0.000 0.997 19 Q HN 0.553 nan 8.270 nan 0.000 0.497 20 G N 1.424 110.210 108.800 -0.024 0.000 2.547 20 G HA2 -0.337 3.691 3.960 0.114 0.000 0.271 20 G HA3 -0.337 3.691 3.960 0.114 0.000 0.271 20 G C 0.253 175.157 174.900 0.007 0.000 1.209 20 G CA 0.278 45.404 45.100 0.044 0.000 0.959 20 G HN 0.349 nan 8.290 nan 0.000 0.563 21 Q N -0.583 119.232 119.800 0.026 0.000 2.444 21 Q HA 0.123 4.531 4.340 0.114 0.000 0.206 21 Q C 1.344 177.360 176.000 0.027 0.000 0.948 21 Q CA 0.632 56.434 55.803 -0.003 0.000 0.946 21 Q CB -0.100 28.633 28.738 -0.009 0.000 1.027 21 Q HN 0.619 nan 8.270 nan 0.000 0.513 22 c N 0.631 119.280 118.600 0.082 0.000 2.452 22 c HA 0.552 5.190 4.570 0.114 0.000 0.379 22 c C 1.483 175.646 174.090 0.122 0.000 1.275 22 c CA -0.519 55.874 56.329 0.106 0.000 2.056 22 c CB 0.302 42.908 42.510 0.160 0.000 2.506 22 c HN 0.558 nan 8.230 nan 0.000 0.560 23 G N 4.088 112.965 108.800 0.128 0.000 3.284 23 G HA2 0.232 4.260 3.960 0.114 0.000 0.251 23 G HA3 0.232 4.260 3.960 0.114 0.000 0.251 23 G C 0.815 175.884 174.900 0.282 0.000 0.913 23 G CA 0.402 45.602 45.100 0.168 0.000 1.947 23 G HN 1.095 nan 8.290 nan 0.000 0.635 24 S N -1.114 114.707 115.700 0.202 0.000 2.568 24 S HA -0.054 4.484 4.470 0.114 0.000 0.232 24 S C 2.168 176.703 174.600 -0.107 0.000 0.975 24 S CA 0.226 58.438 58.200 0.020 0.000 0.949 24 S CB -0.775 62.507 63.200 0.135 0.000 0.829 24 S HN 0.786 nan 8.310 nan 0.000 0.479 25 C N 1.502 120.841 119.300 0.065 0.000 2.403 25 C HA -0.090 4.438 4.460 0.114 0.000 0.279 25 C C 2.672 177.611 174.990 -0.086 0.000 1.269 25 C CA 0.571 59.578 59.018 -0.019 0.000 1.774 25 C CB -2.042 25.679 27.740 -0.033 0.000 1.993 25 C HN 0.873 nan 8.230 nan 0.000 0.496 26 W N 2.380 123.638 121.300 -0.070 0.000 2.342 26 W HA -0.013 4.699 4.660 0.086 0.000 0.297 26 W C 2.194 178.621 176.519 -0.154 0.000 1.213 26 W CA 1.546 58.807 57.345 -0.140 0.000 1.251 26 W CB -1.551 27.823 29.460 -0.144 0.000 1.136 26 W HN 0.491 nan 8.180 nan 0.000 0.526 27 A N 0.616 122.806 122.820 -1.051 0.000 1.898 27 A HA -0.014 4.374 4.320 0.114 0.000 0.214 27 A C 1.885 179.100 177.584 -0.615 0.000 1.183 27 A CA 1.181 52.570 52.037 -1.081 0.000 0.622 27 A CB -1.343 16.737 19.000 -1.535 0.000 0.824 27 A HN 0.177 nan 8.150 nan 0.000 0.444 28 F N 0.220 119.886 119.950 -0.474 0.000 2.134 28 F HA -0.136 4.458 4.527 0.111 0.000 0.299 28 F C 2.967 178.620 175.800 -0.244 0.000 1.097 28 F CA 1.564 59.369 58.000 -0.325 0.000 1.264 28 F CB -0.427 38.389 39.000 -0.307 0.000 1.001 28 F HN 0.266 nan 8.300 nan 0.000 0.479 29 S N -0.101 115.554 115.700 -0.076 0.000 2.356 29 S HA -0.202 4.336 4.470 0.114 0.000 0.223 29 S C 2.326 176.893 174.600 -0.054 0.000 1.032 29 S CA 1.292 59.445 58.200 -0.079 0.000 1.005 29 S CB -0.598 62.532 63.200 -0.116 0.000 0.867 29 S HN 0.296 nan 8.310 nan 0.000 0.449 30 A N 1.620 124.353 122.820 -0.145 0.000 1.898 30 A HA 0.037 4.425 4.320 0.114 0.000 0.216 30 A C 2.121 179.728 177.584 0.038 0.000 1.181 30 A CA 1.431 53.381 52.037 -0.144 0.000 0.620 30 A CB -0.634 18.102 19.000 -0.440 0.000 0.819 30 A HN 0.570 nan 8.150 nan 0.000 0.442 31 I N -0.043 120.463 120.570 -0.106 0.000 2.353 31 I HA -0.129 4.110 4.170 0.114 0.000 0.248 31 I C 2.668 178.770 176.117 -0.026 0.000 1.119 31 I CA 1.346 62.590 61.300 -0.092 0.000 1.417 31 I CB -1.940 35.906 38.000 -0.257 0.000 1.078 31 I HN 0.348 nan 8.210 nan 0.000 0.421 32 G N 1.292 110.079 108.800 -0.021 0.000 2.440 32 G HA2 -0.327 3.701 3.960 0.114 0.000 0.218 32 G HA3 -0.327 3.701 3.960 0.114 0.000 0.218 32 G C 1.511 176.458 174.900 0.078 0.000 1.154 32 G CA 0.869 45.987 45.100 0.030 0.000 0.767 32 G HN 0.450 nan 8.290 nan 0.000 0.552 33 N N 0.444 119.211 118.700 0.112 0.000 2.120 33 N HA -0.123 4.685 4.740 0.114 0.000 0.188 33 N C 2.275 177.866 175.510 0.136 0.000 1.024 33 N CA 1.639 54.776 53.050 0.145 0.000 0.852 33 N CB -0.148 38.480 38.487 0.235 0.000 1.003 33 N HN 0.195 nan 8.380 nan 0.000 0.424 34 V N 1.671 121.676 119.914 0.151 0.000 2.343 34 V HA -0.184 4.004 4.120 0.114 0.000 0.247 34 V C 2.180 178.361 176.094 0.145 0.000 1.051 34 V CA 1.696 64.071 62.300 0.125 0.000 1.036 34 V CB -0.612 31.266 31.823 0.091 0.000 0.654 34 V HN 0.344 nan 8.190 nan 0.000 0.451 35 E N -0.653 119.617 120.200 0.117 0.000 2.085 35 E HA -0.252 4.167 4.350 0.114 0.000 0.194 35 E C 2.266 179.001 176.600 0.226 0.000 0.994 35 E CA 1.915 58.409 56.400 0.157 0.000 0.801 35 E CB -0.318 29.441 29.700 0.097 0.000 0.743 35 E HN 0.639 nan 8.360 nan 0.000 0.453 36 C N 0.858 120.255 119.300 0.162 0.000 2.466 36 C HA -0.061 4.467 4.460 0.114 0.000 0.278 36 C C 2.579 177.664 174.990 0.158 0.000 1.288 36 C CA 0.196 59.301 59.018 0.146 0.000 1.722 36 C CB -0.605 27.166 27.740 0.053 0.000 2.017 36 C HN 0.430 nan 8.230 nan 0.000 0.488 37 Q N -0.419 119.462 119.800 0.136 0.000 2.124 37 Q HA -0.179 4.230 4.340 0.114 0.000 0.202 37 Q C 2.047 178.171 176.000 0.207 0.000 0.977 37 Q CA 1.278 57.149 55.803 0.114 0.000 0.850 37 Q CB -0.574 28.230 28.738 0.109 0.000 0.901 37 Q HN 0.882 nan 8.270 nan 0.000 0.429 38 W N 0.275 121.629 121.300 0.090 0.000 2.355 38 W HA -0.255 4.470 4.660 0.108 0.000 0.309 38 W C 1.898 178.546 176.519 0.216 0.000 1.206 38 W CA 1.092 58.521 57.345 0.140 0.000 1.284 38 W CB -0.411 29.106 29.460 0.095 0.000 1.145 38 W HN 0.146 nan 8.180 nan 0.000 0.502 39 F N 1.501 121.532 119.950 0.135 0.000 2.095 39 F HA -0.222 4.370 4.527 0.110 0.000 0.298 39 F C 2.190 177.942 175.800 -0.080 0.000 1.104 39 F CA 2.066 60.073 58.000 0.011 0.000 1.232 39 F CB -0.916 38.124 39.000 0.068 0.000 0.987 39 F HN -0.263 nan 8.300 nan 0.000 0.475 40 L N 0.013 121.146 121.223 -0.149 0.000 2.362 40 L HA -0.087 4.321 4.340 0.114 0.000 0.219 40 L C 2.346 179.030 176.870 -0.310 0.000 1.134 40 L CA 0.762 55.428 54.840 -0.291 0.000 0.807 40 L CB -0.989 40.951 42.059 -0.199 0.000 0.927 40 L HN 0.282 nan 8.230 nan 0.000 0.447 41 A N -0.276 122.377 122.820 -0.277 0.000 2.238 41 A HA 0.351 4.739 4.320 0.114 0.000 0.208 41 A C 1.551 178.791 177.584 -0.573 0.000 1.177 41 A CA 0.678 52.531 52.037 -0.307 0.000 0.804 41 A CB -0.273 18.633 19.000 -0.157 0.000 0.823 41 A HN 0.483 nan 8.150 nan 0.000 0.482 42 G N -0.781 107.613 108.800 -0.676 0.000 2.141 42 G HA2 -0.125 3.903 3.960 0.114 0.000 0.195 42 G HA3 -0.125 3.903 3.960 0.114 0.000 0.195 42 G C -0.248 174.111 174.900 -0.902 0.000 1.012 42 G CA -0.008 44.658 45.100 -0.722 0.000 0.696 42 G HN 0.649 nan 8.290 nan 0.000 0.508 43 H N -0.179 118.564 119.070 -0.546 0.000 2.731 43 H HA 0.485 5.108 4.556 0.113 0.000 0.368 43 H C -2.385 172.860 175.328 -0.139 0.000 1.168 43 H CA -1.615 54.160 56.048 -0.455 0.000 1.181 43 H CB 2.134 31.288 29.762 -1.014 0.000 1.743 43 H HN 0.125 nan 8.280 nan 0.000 0.547 44 P HA -0.022 nan 4.420 nan 0.000 0.268 44 P C 0.103 177.647 177.300 0.406 0.000 1.205 44 P CA -0.493 62.785 63.100 0.297 0.000 0.771 44 P CB 0.911 32.741 31.700 0.218 0.000 0.858 45 L N 3.712 125.192 121.223 0.429 0.000 2.534 45 L HA 0.127 4.535 4.340 0.114 0.000 0.271 45 L C -0.129 176.884 176.870 0.240 0.000 1.178 45 L CA 1.460 56.482 54.840 0.304 0.000 0.907 45 L CB -0.453 41.612 42.059 0.011 0.000 1.164 45 L HN 0.357 nan 8.230 nan 0.000 0.482 46 T N 4.131 118.846 114.554 0.269 0.000 2.841 46 T HA 0.362 4.780 4.350 0.114 0.000 0.283 46 T C -0.310 174.457 174.700 0.112 0.000 1.000 46 T CA -0.669 61.541 62.100 0.184 0.000 0.977 46 T CB 1.043 70.035 68.868 0.207 0.000 0.979 46 T HN 0.517 nan 8.240 nan 0.000 0.446 47 N N 2.152 120.897 118.700 0.074 0.000 2.475 47 N HA 0.427 5.235 4.740 0.114 0.000 0.267 47 N C -0.649 174.868 175.510 0.012 0.000 1.169 47 N CA 0.040 53.113 53.050 0.039 0.000 0.947 47 N CB 0.269 38.779 38.487 0.038 0.000 1.061 47 N HN 0.442 nan 8.380 nan 0.000 0.466 48 L N 0.013 121.220 121.223 -0.027 0.000 2.304 48 L HA 0.525 4.933 4.340 0.114 0.000 0.268 48 L C 0.416 177.229 176.870 -0.095 0.000 1.010 48 L CA -1.061 53.744 54.840 -0.058 0.000 0.813 48 L CB 1.521 43.525 42.059 -0.093 0.000 1.315 48 L HN 0.360 nan 8.230 nan 0.000 0.445 49 S N -0.329 115.316 115.700 -0.092 0.000 2.411 49 S HA 0.162 4.700 4.470 0.114 0.000 0.294 49 S C 0.516 174.939 174.600 -0.294 0.000 1.115 49 S CA -0.515 57.595 58.200 -0.150 0.000 1.071 49 S CB 0.641 63.809 63.200 -0.053 0.000 0.967 49 S HN 0.605 nan 8.310 nan 0.000 0.488 50 E N 3.115 123.059 120.200 -0.427 0.000 2.152 50 E HA -0.092 4.326 4.350 0.114 0.000 0.192 50 E C 1.850 178.175 176.600 -0.459 0.000 0.983 50 E CA 0.729 56.769 56.400 -0.599 0.000 0.818 50 E CB -0.122 28.918 29.700 -1.100 0.000 0.758 50 E HN 0.673 nan 8.360 nan 0.000 0.467 51 Q N 0.402 119.983 119.800 -0.364 0.000 2.135 51 Q HA -0.162 4.247 4.340 0.114 0.000 0.204 51 Q C 2.028 177.567 176.000 -0.767 0.000 0.981 51 Q CA 1.622 57.120 55.803 -0.509 0.000 0.856 51 Q CB -0.253 28.134 28.738 -0.584 0.000 0.902 51 Q HN 0.418 nan 8.270 nan 0.000 0.425 52 M N -0.902 118.215 119.600 -0.806 0.000 2.082 52 M HA -0.240 4.308 4.480 0.114 0.000 0.258 52 M C 1.591 177.678 176.300 -0.356 0.000 1.069 52 M CA 1.695 56.714 55.300 -0.469 0.000 1.102 52 M CB -0.129 32.415 32.600 -0.094 0.000 1.336 52 M HN 0.356 nan 8.290 nan 0.000 0.404 53 L N -0.654 120.339 121.223 -0.383 0.000 2.005 53 L HA -0.174 4.234 4.340 0.114 0.000 0.207 53 L C 2.431 179.139 176.870 -0.271 0.000 1.072 53 L CA 0.908 55.510 54.840 -0.396 0.000 0.744 53 L CB -0.826 40.992 42.059 -0.402 0.000 0.895 53 L HN 0.185 nan 8.230 nan 0.000 0.433 54 V N -0.745 118.987 119.914 -0.303 0.000 2.282 54 V HA -0.311 3.877 4.120 0.114 0.000 0.249 54 V C 2.538 178.585 176.094 -0.078 0.000 1.057 54 V CA 2.239 64.480 62.300 -0.099 0.000 1.032 54 V CB -0.477 31.258 31.823 -0.147 0.000 0.645 54 V HN 0.369 nan 8.190 nan 0.000 0.447 55 S N -1.822 113.778 115.700 -0.166 0.000 2.406 55 S HA -0.100 4.438 4.470 0.114 0.000 0.224 55 S C 1.723 176.274 174.600 -0.082 0.000 1.030 55 S CA 1.425 59.571 58.200 -0.090 0.000 0.958 55 S CB -0.104 63.077 63.200 -0.032 0.000 0.811 55 S HN 0.681 nan 8.310 nan 0.000 0.489 56 c N 0.825 119.314 118.600 -0.184 0.000 3.019 56 c HA 0.265 4.904 4.570 0.114 0.000 0.295 56 c C 0.700 174.442 174.090 -0.579 0.000 1.256 56 c CA -0.967 55.253 56.329 -0.181 0.000 1.706 56 c CB -0.627 41.918 42.510 0.057 0.000 2.153 56 c HN 0.442 nan 8.230 nan 0.000 0.618 57 D N 1.479 121.307 120.400 -0.954 0.000 2.393 57 D HA 0.144 4.852 4.640 0.114 0.000 0.232 57 D C 0.683 176.661 176.300 -0.538 0.000 1.192 57 D CA 0.292 53.493 54.000 -1.331 0.000 0.882 57 D CB 0.565 40.735 40.800 -1.049 0.000 1.038 57 D HN 0.012 nan 8.370 nan 0.000 0.499 58 K N 1.070 121.277 120.400 -0.321 0.000 2.487 58 K HA 0.030 4.418 4.320 0.114 0.000 0.192 58 K C 1.624 178.162 176.600 -0.103 0.000 1.027 58 K CA 0.490 56.700 56.287 -0.129 0.000 1.054 58 K CB 0.156 32.651 32.500 -0.009 0.000 0.824 58 K HN 0.489 nan 8.250 nan 0.000 0.510 59 T N -2.688 111.797 114.554 -0.114 0.000 3.081 59 T HA 0.124 4.542 4.350 0.114 0.000 0.250 59 T C 0.430 175.002 174.700 -0.214 0.000 1.100 59 T CA -0.072 61.973 62.100 -0.091 0.000 1.038 59 T CB 0.249 69.123 68.868 0.009 0.000 0.962 59 T HN -0.154 nan 8.240 nan 0.000 0.516 60 D N 0.777 120.974 120.400 -0.338 0.000 2.525 60 D HA 0.467 5.175 4.640 0.114 0.000 0.249 60 D C -0.332 175.712 176.300 -0.427 0.000 1.072 60 D CA -0.659 53.008 54.000 -0.555 0.000 1.067 60 D CB 2.118 42.268 40.800 -1.084 0.000 1.282 60 D HN 0.049 nan 8.370 nan 0.000 0.587 61 S N -0.264 115.157 115.700 -0.466 0.000 2.581 61 S HA 0.420 4.958 4.470 0.114 0.000 0.245 61 S C 0.839 175.391 174.600 -0.081 0.000 1.115 61 S CA -0.081 57.982 58.200 -0.229 0.000 1.093 61 S CB 0.486 63.567 63.200 -0.199 0.000 0.853 61 S HN 0.752 nan 8.310 nan 0.000 0.479 62 G N 1.460 110.296 108.800 0.059 0.000 2.651 62 G HA2 -0.388 3.640 3.960 0.114 0.000 0.315 62 G HA3 -0.388 3.640 3.960 0.114 0.000 0.315 62 G C 0.980 176.059 174.900 0.297 0.000 1.258 62 G CA 0.507 45.743 45.100 0.226 0.000 1.002 62 G HN 0.551 nan 8.290 nan 0.000 0.551 63 c N 1.217 119.909 118.600 0.153 0.000 2.539 63 c HA 0.421 5.059 4.570 0.114 0.000 0.271 63 c C 2.607 176.764 174.090 0.113 0.000 1.412 63 c CA 1.116 57.531 56.329 0.144 0.000 1.729 63 c CB -1.152 41.401 42.510 0.071 0.000 1.739 63 c HN 0.556 nan 8.230 nan 0.000 0.570 64 S N 0.082 115.824 115.700 0.070 0.000 2.572 64 S HA 0.466 5.004 4.470 0.114 0.000 0.228 64 S C 0.779 175.368 174.600 -0.018 0.000 0.963 64 S CA 0.721 58.931 58.200 0.017 0.000 0.939 64 S CB 0.112 63.299 63.200 -0.023 0.000 0.804 64 S HN 0.877 nan 8.310 nan 0.000 0.480 65 G N -0.340 108.468 108.800 0.014 0.000 2.497 65 G HA2 0.406 4.434 3.960 0.114 0.000 0.686 65 G HA3 0.406 4.434 3.960 0.114 0.000 0.686 65 G C -0.450 174.019 174.900 -0.719 0.000 1.288 65 G CA -0.547 44.468 45.100 -0.141 0.000 0.899 65 G HN 0.765 nan 8.290 nan 0.000 0.608 66 G N -1.523 106.679 108.800 -0.997 0.000 2.428 66 G HA2 0.714 4.742 3.960 0.114 0.000 0.304 66 G HA3 0.714 4.742 3.960 0.114 0.000 0.304 66 G C -1.703 172.828 174.900 -0.615 0.000 1.303 66 G CA -0.414 43.884 45.100 -1.336 0.000 0.825 66 G HN 1.313 nan 8.290 nan 0.000 0.484 67 L N 0.390 121.332 121.223 -0.468 0.000 2.410 67 L HA 0.353 4.761 4.340 0.114 0.000 0.270 67 L C 0.981 177.755 176.870 -0.161 0.000 0.983 67 L CA -0.946 53.766 54.840 -0.213 0.000 0.822 67 L CB 2.274 44.211 42.059 -0.202 0.000 1.285 67 L HN 0.569 nan 8.230 nan 0.000 0.409 68 M N 1.084 120.587 119.600 -0.162 0.000 2.159 68 M HA -0.115 4.433 4.480 0.114 0.000 0.263 68 M C 1.716 177.637 176.300 -0.632 0.000 1.063 68 M CA 1.639 56.694 55.300 -0.409 0.000 1.110 68 M CB -0.522 31.845 32.600 -0.387 0.000 1.374 68 M HN 0.545 nan 8.290 nan 0.000 0.411 69 N N 0.386 118.896 118.700 -0.318 0.000 2.166 69 N HA -0.124 4.685 4.740 0.114 0.000 0.186 69 N C 1.385 176.735 175.510 -0.267 0.000 1.019 69 N CA 1.128 54.004 53.050 -0.289 0.000 0.856 69 N CB -0.588 37.837 38.487 -0.103 0.000 0.993 69 N HN 0.376 nan 8.380 nan 0.000 0.426 70 N N 0.983 119.571 118.700 -0.186 0.000 2.142 70 N HA -0.015 4.794 4.740 0.114 0.000 0.186 70 N C 1.645 177.128 175.510 -0.045 0.000 1.023 70 N CA 1.095 54.081 53.050 -0.107 0.000 0.852 70 N CB -0.495 37.905 38.487 -0.144 0.000 0.998 70 N HN 0.223 nan 8.380 nan 0.000 0.424 71 A N 0.471 123.229 122.820 -0.103 0.000 1.908 71 A HA -0.114 4.275 4.320 0.114 0.000 0.218 71 A C 1.843 179.471 177.584 0.073 0.000 1.181 71 A CA 1.128 53.173 52.037 0.014 0.000 0.627 71 A CB -0.858 18.126 19.000 -0.027 0.000 0.818 71 A HN 0.167 nan 8.150 nan 0.000 0.445 72 F N 0.356 120.306 119.950 -0.000 0.000 2.134 72 F HA -0.084 4.185 4.527 -0.429 0.000 0.299 72 F C 2.469 178.271 175.800 0.003 0.000 1.097 72 F CA 1.309 59.292 58.000 -0.028 0.000 1.264 72 F CB -0.650 38.258 39.000 -0.153 0.000 1.001 72 F HN 0.194 nan 8.300 nan 0.000 0.479 73 E N -1.098 119.194 120.200 0.154 0.000 2.208 73 E HA -0.216 4.202 4.350 0.114 0.000 0.193 73 E C 2.056 178.729 176.600 0.121 0.000 0.988 73 E CA 0.740 57.218 56.400 0.130 0.000 0.828 73 E CB -0.791 28.968 29.700 0.099 0.000 0.763 73 E HN 0.624 nan 8.360 nan 0.000 0.478 74 W N 1.480 122.784 121.300 0.007 0.000 2.381 74 W HA -0.106 4.608 4.660 0.090 0.000 0.301 74 W C 1.892 178.414 176.519 0.004 0.000 1.205 74 W CA 1.216 58.562 57.345 0.002 0.000 1.285 74 W CB -0.307 29.150 29.460 -0.005 0.000 1.133 74 W HN -0.071 nan 8.180 nan 0.000 0.521 75 I N 0.048 120.667 120.570 0.082 0.000 2.163 75 I HA -0.357 3.881 4.170 0.114 0.000 0.243 75 I C 2.167 178.133 176.117 -0.252 0.000 1.085 75 I CA 1.603 62.810 61.300 -0.156 0.000 1.347 75 I CB -0.984 37.066 38.000 0.085 0.000 1.044 75 I HN -0.131 nan 8.210 nan 0.000 0.408 76 V N -0.195 119.654 119.914 -0.109 0.000 2.283 76 V HA -0.199 3.990 4.120 0.114 0.000 0.243 76 V C 1.595 177.602 176.094 -0.146 0.000 1.039 76 V CA 1.362 63.606 62.300 -0.094 0.000 1.016 76 V CB -0.554 31.267 31.823 -0.002 0.000 0.650 76 V HN 0.425 nan 8.190 nan 0.000 0.449 77 Q N 0.651 120.359 119.800 -0.153 0.000 2.292 77 Q HA 0.181 4.590 4.340 0.114 0.000 0.247 77 Q C 1.200 177.060 176.000 -0.233 0.000 0.911 77 Q CA 0.695 56.413 55.803 -0.142 0.000 0.948 77 Q CB -0.123 28.570 28.738 -0.075 0.000 1.093 77 Q HN 0.640 nan 8.270 nan 0.000 0.428 78 G N -1.077 107.623 108.800 -0.166 0.000 3.342 78 G HA2 0.366 4.394 3.960 0.114 0.000 0.252 78 G HA3 0.366 4.394 3.960 0.114 0.000 0.252 78 G C 0.237 175.043 174.900 -0.157 0.000 1.011 78 G CA 0.207 45.231 45.100 -0.127 0.000 0.869 78 G HN 0.349 nan 8.290 nan 0.000 0.514 79 A N 0.397 123.092 122.820 -0.207 0.000 2.363 79 A HA 0.671 5.059 4.320 0.114 0.000 0.270 79 A C -0.624 176.752 177.584 -0.347 0.000 1.121 79 A CA -0.152 51.734 52.037 -0.251 0.000 0.800 79 A CB 1.199 20.063 19.000 -0.228 0.000 1.052 79 A HN 0.375 nan 8.150 nan 0.000 0.493 80 V N 3.614 123.327 119.914 -0.334 0.000 2.443 80 V HA 0.299 4.487 4.120 0.114 0.000 0.293 80 V C -1.086 174.865 176.094 -0.238 0.000 1.021 80 V CA -0.538 61.574 62.300 -0.314 0.000 0.848 80 V CB 0.827 32.511 31.823 -0.233 0.000 0.998 80 V HN 0.767 nan 8.190 nan 0.000 0.424 81 Y N 1.954 122.236 120.300 -0.030 0.000 2.314 81 Y HA 0.418 5.041 4.550 0.122 0.000 0.334 81 Y C 1.467 177.347 175.900 -0.033 0.000 1.266 81 Y CA -0.821 57.277 58.100 -0.003 0.000 1.391 81 Y CB 0.368 38.875 38.460 0.078 0.000 1.306 81 Y HN 0.757 nan 8.280 nan 0.000 0.558 82 T N -2.289 112.370 114.554 0.176 0.000 2.900 82 T HA 0.057 4.476 4.350 0.114 0.000 0.307 82 T C 1.043 175.803 174.700 0.100 0.000 1.065 82 T CA -0.473 61.681 62.100 0.089 0.000 1.105 82 T CB 0.869 69.785 68.868 0.080 0.000 0.979 82 T HN 0.846 nan 8.240 nan 0.000 0.544 83 E N 0.911 121.144 120.200 0.055 0.000 2.106 83 E HA -0.181 4.238 4.350 0.114 0.000 0.192 83 E C 1.203 177.853 176.600 0.084 0.000 0.984 83 E CA 1.538 57.967 56.400 0.049 0.000 0.806 83 E CB -0.158 29.554 29.700 0.019 0.000 0.750 83 E HN 0.839 nan 8.360 nan 0.000 0.458 84 D N -0.199 120.248 120.400 0.079 0.000 2.123 84 D HA -0.174 4.534 4.640 0.114 0.000 0.196 84 D C 2.013 178.368 176.300 0.092 0.000 0.992 84 D CA 1.758 55.805 54.000 0.079 0.000 0.833 84 D CB -0.116 40.724 40.800 0.067 0.000 0.954 84 D HN 0.185 nan 8.370 nan 0.000 0.455 85 S N -1.411 114.352 115.700 0.106 0.000 2.528 85 S HA -0.041 4.497 4.470 0.114 0.000 0.219 85 S C 0.297 175.015 174.600 0.196 0.000 0.985 85 S CA -0.159 58.111 58.200 0.117 0.000 0.914 85 S CB 0.103 63.359 63.200 0.092 0.000 0.776 85 S HN 0.229 nan 8.310 nan 0.000 0.526 86 Y N 2.352 122.653 120.300 0.003 0.000 2.544 86 Y HA 0.527 5.147 4.550 0.117 0.000 0.347 86 Y C -3.213 172.670 175.900 -0.029 0.000 1.089 86 Y CA -3.452 54.589 58.100 -0.098 0.000 1.230 86 Y CB 0.698 38.926 38.460 -0.386 0.000 1.101 86 Y HN 0.081 nan 8.280 nan 0.000 0.641 87 P HA 0.044 nan 4.420 nan 0.000 0.272 87 P C 0.004 177.395 177.300 0.153 0.000 1.230 87 P CA 0.238 63.434 63.100 0.160 0.000 0.788 87 P CB 1.111 32.893 31.700 0.137 0.000 0.949 88 Y N 1.777 122.078 120.300 0.001 0.000 2.390 88 Y HA -0.018 4.599 4.550 0.112 0.000 0.428 88 Y C 1.571 177.483 175.900 0.021 0.000 1.338 88 Y CA 1.010 59.099 58.100 -0.018 0.000 1.977 88 Y CB 0.217 38.697 38.460 0.033 0.000 1.730 88 Y HN 0.544 nan 8.280 nan 0.000 0.674 89 E N -1.746 118.446 120.200 -0.012 0.000 4.304 89 E HA -0.157 4.262 4.350 0.114 0.000 0.400 89 E C 0.741 177.333 176.600 -0.012 0.000 0.572 89 E CA 1.055 57.449 56.400 -0.010 0.000 1.465 89 E CB -1.867 27.823 29.700 -0.017 0.000 1.881 89 E HN 1.175 nan 8.360 nan 0.000 0.353 90 G N 0.917 109.708 108.800 -0.015 0.000 2.168 90 G HA2 -0.212 3.816 3.960 0.114 0.000 0.197 90 G HA3 -0.212 3.816 3.960 0.114 0.000 0.197 90 G C 0.275 175.167 174.900 -0.014 0.000 0.997 90 G CA 0.197 45.294 45.100 -0.005 0.000 0.658 90 G HN 0.491 nan 8.290 nan 0.000 0.513 91 I N -1.173 119.376 120.570 -0.036 0.000 2.689 91 I HA 0.838 5.077 4.170 0.114 0.000 0.299 91 I C -0.010 176.070 176.117 -0.062 0.000 1.059 91 I CA -1.039 60.240 61.300 -0.036 0.000 1.055 91 I CB 2.423 40.405 38.000 -0.030 0.000 1.243 91 I HN 0.146 nan 8.210 nan 0.000 0.425 92 S N 4.305 119.978 115.700 -0.046 0.000 2.448 92 S HA 0.535 5.073 4.470 0.114 0.000 0.320 92 S C -2.157 172.420 174.600 -0.038 0.000 1.071 92 S CA -1.186 56.977 58.200 -0.062 0.000 1.113 92 S CB 0.374 63.551 63.200 -0.039 0.000 0.972 92 S HN 0.611 nan 8.310 nan 0.000 0.465 93 P HA 0.214 nan 4.420 nan 0.000 0.269 93 P C -2.722 174.595 177.300 0.028 0.000 1.211 93 P CA -1.050 62.051 63.100 0.002 0.000 0.781 93 P CB -0.919 30.788 31.700 0.012 0.000 0.877 94 P HA -0.026 nan 4.420 nan 0.000 0.265 94 P C 0.201 177.561 177.300 0.101 0.000 1.193 94 P CA -0.163 62.968 63.100 0.053 0.000 0.765 94 P CB 0.076 31.800 31.700 0.039 0.000 0.823 95 c N 4.254 122.924 118.600 0.116 0.000 2.596 95 c HA 0.211 4.849 4.570 0.114 0.000 0.414 95 c C 0.634 174.831 174.090 0.179 0.000 1.396 95 c CA 0.450 56.896 56.329 0.195 0.000 1.698 95 c CB -1.667 40.947 42.510 0.174 0.000 2.572 95 c HN 0.733 nan 8.230 nan 0.000 0.604 96 T N 2.295 116.972 114.554 0.205 0.000 2.797 96 T HA 0.442 4.860 4.350 0.114 0.000 0.279 96 T C 0.703 175.507 174.700 0.173 0.000 0.991 96 T CA -0.046 62.111 62.100 0.094 0.000 0.979 96 T CB 1.441 70.284 68.868 -0.042 0.000 0.943 96 T HN 0.777 nan 8.240 nan 0.000 0.444 97 T N -0.182 114.440 114.554 0.112 0.000 3.100 97 T HA 0.269 4.687 4.350 0.114 0.000 0.253 97 T C 0.941 175.663 174.700 0.036 0.000 1.118 97 T CA 0.136 62.330 62.100 0.157 0.000 1.058 97 T CB -0.320 68.627 68.868 0.132 0.000 0.953 97 T HN 0.895 nan 8.240 nan 0.000 0.515 98 S N -0.838 114.757 115.700 -0.175 0.000 2.732 98 S HA 0.656 5.194 4.470 0.114 0.000 0.293 98 S C 0.761 174.955 174.600 -0.677 0.000 1.159 98 S CA -0.236 57.787 58.200 -0.295 0.000 0.847 98 S CB 1.250 64.349 63.200 -0.168 0.000 1.169 98 S HN 1.024 nan 8.310 nan 0.000 0.501 99 G N 0.537 109.008 108.800 -0.549 0.000 2.136 99 G HA2 -0.098 3.931 3.960 0.114 0.000 0.242 99 G HA3 -0.098 3.931 3.960 0.114 0.000 0.242 99 G C -0.143 174.311 174.900 -0.744 0.000 0.989 99 G CA 0.443 45.191 45.100 -0.586 0.000 0.682 99 G HN 0.985 nan 8.290 nan 0.000 0.522 100 H N -0.658 118.185 119.070 -0.378 0.000 2.855 100 H HA 0.742 5.368 4.556 0.116 0.000 0.363 100 H C -0.284 174.888 175.328 -0.260 0.000 1.185 100 H CA 0.130 55.902 56.048 -0.459 0.000 1.174 100 H CB 1.619 30.736 29.762 -1.074 0.000 1.857 100 H HN 0.145 nan 8.280 nan 0.000 0.565 101 T N 1.164 115.729 114.554 0.018 0.000 2.841 101 T HA 0.295 4.713 4.350 0.114 0.000 0.283 101 T C 0.087 174.914 174.700 0.211 0.000 1.000 101 T CA -0.708 61.445 62.100 0.088 0.000 0.977 101 T CB 1.829 70.735 68.868 0.063 0.000 0.979 101 T HN 0.180 nan 8.240 nan 0.000 0.446 102 V N 2.888 122.916 119.914 0.189 0.000 2.508 102 V HA 0.555 4.743 4.120 0.114 0.000 0.281 102 V C 1.012 177.110 176.094 0.006 0.000 1.041 102 V CA -0.087 62.291 62.300 0.131 0.000 1.016 102 V CB 0.871 32.730 31.823 0.060 0.000 0.984 102 V HN 1.062 nan 8.190 nan 0.000 0.478 106 T N -0.791 113.344 114.554 -0.699 0.000 2.900 106 T HA 0.803 5.222 4.350 0.114 0.000 0.295 106 T C -0.258 174.414 174.700 -0.047 0.000 1.044 106 T CA -0.066 61.901 62.100 -0.223 0.000 0.995 106 T CB 1.204 70.028 68.868 -0.073 0.000 1.072 106 T HN 1.857 nan 8.240 nan 0.000 0.473 107 I N -1.094 119.461 120.570 -0.024 0.000 3.002 107 I HA 0.746 4.984 4.170 0.114 0.000 0.310 107 I C 0.613 176.742 176.117 0.019 0.000 1.087 107 I CA -1.173 60.143 61.300 0.027 0.000 1.017 107 I CB 2.516 40.522 38.000 0.010 0.000 1.226 107 I HN 0.788 nan 8.210 nan 0.000 0.443 108 T N -0.854 113.717 114.554 0.028 0.000 2.985 108 T HA 0.673 5.092 4.350 0.114 0.000 0.254 108 T C 0.614 175.328 174.700 0.023 0.000 1.021 108 T CA 0.208 62.321 62.100 0.022 0.000 0.957 108 T CB 0.357 69.241 68.868 0.027 0.000 1.047 108 T HN 1.252 nan 8.240 nan 0.000 0.511 109 G N 0.780 109.596 108.800 0.027 0.000 2.364 109 G HA2 0.490 4.518 3.960 0.114 0.000 0.286 109 G HA3 0.490 4.518 3.960 0.114 0.000 0.286 109 G C -1.927 173.002 174.900 0.048 0.000 1.241 109 G CA -0.429 44.704 45.100 0.054 0.000 0.887 109 G HN 0.849 nan 8.290 nan 0.000 0.484 110 H N -1.740 117.280 119.070 -0.084 0.000 3.064 110 H HA 0.687 5.553 4.556 0.517 0.000 0.352 110 H C -1.429 173.845 175.328 -0.089 0.000 1.260 110 H CA -0.371 55.569 56.048 -0.180 0.000 1.160 110 H CB 1.316 30.963 29.762 -0.192 0.000 1.879 110 H HN 1.343 nan 8.280 nan 0.000 0.544 111 V N -0.413 119.345 119.914 -0.260 0.000 2.769 111 V HA 0.597 4.785 4.120 0.114 0.000 0.312 111 V C -0.203 175.769 176.094 -0.203 0.000 1.061 111 V CA -0.957 61.183 62.300 -0.266 0.000 0.931 111 V CB 2.027 33.758 31.823 -0.153 0.000 1.010 111 V HN 0.818 nan 8.190 nan 0.000 0.433 112 E N 3.660 123.755 120.200 -0.175 0.000 2.151 112 E HA 0.576 4.994 4.350 0.114 0.000 0.275 112 E C -0.963 175.542 176.600 -0.159 0.000 0.936 112 E CA -0.604 55.740 56.400 -0.093 0.000 0.777 112 E CB 2.166 31.854 29.700 -0.021 0.000 1.108 112 E HN 0.613 nan 8.360 nan 0.000 0.401 113 L N 3.724 124.825 121.223 -0.204 0.000 2.421 113 L HA 0.394 4.802 4.340 0.114 0.000 0.263 113 L C -1.956 174.846 176.870 -0.113 0.000 1.122 113 L CA -2.140 52.560 54.840 -0.234 0.000 0.804 113 L CB 0.093 41.949 42.059 -0.338 0.000 1.150 113 L HN 0.271 nan 8.230 nan 0.000 0.457 114 P HA 0.011 nan 4.420 nan 0.000 0.267 114 P C -0.997 176.295 177.300 -0.014 0.000 1.200 114 P CA -0.097 62.989 63.100 -0.024 0.000 0.772 114 P CB 0.300 32.002 31.700 0.004 0.000 0.855 115 Q N 1.615 121.413 119.800 -0.002 0.000 3.181 115 Q HA 0.168 4.576 4.340 0.114 0.000 0.293 115 Q C -0.444 175.573 176.000 0.029 0.000 1.406 115 Q CA 0.250 56.058 55.803 0.007 0.000 1.026 115 Q CB -0.135 28.606 28.738 0.005 0.000 1.630 115 Q HN 0.333 nan 8.270 nan 0.000 0.553 116 D N 0.338 120.764 120.400 0.044 0.000 2.764 116 D HA 0.050 4.758 4.640 0.114 0.000 0.227 116 D C 0.086 176.453 176.300 0.111 0.000 1.347 116 D CA -0.224 53.816 54.000 0.067 0.000 0.953 116 D CB 1.257 42.088 40.800 0.052 0.000 1.476 116 D HN 0.179 nan 8.370 nan 0.000 0.585 117 E N 1.766 122.061 120.200 0.158 0.000 2.110 117 E HA -0.159 4.260 4.350 0.114 0.000 0.193 117 E C 1.735 178.462 176.600 0.212 0.000 0.988 117 E CA 1.300 57.876 56.400 0.294 0.000 0.804 117 E CB 0.239 30.146 29.700 0.345 0.000 0.745 117 E HN 0.545 nan 8.360 nan 0.000 0.458 118 A N 0.957 123.827 122.820 0.083 0.000 1.968 118 A HA -0.202 4.186 4.320 0.114 0.000 0.217 118 A C 1.990 179.608 177.584 0.055 0.000 1.169 118 A CA 1.116 53.159 52.037 0.010 0.000 0.638 118 A CB -0.223 18.773 19.000 -0.006 0.000 0.812 118 A HN 0.161 nan 8.150 nan 0.000 0.446 119 Q N -0.658 119.197 119.800 0.091 0.000 2.137 119 Q HA 0.034 4.442 4.340 0.114 0.000 0.198 119 Q C 1.923 178.027 176.000 0.173 0.000 0.960 119 Q CA 1.090 56.961 55.803 0.114 0.000 0.847 119 Q CB -0.193 28.598 28.738 0.087 0.000 0.915 119 Q HN 0.718 nan 8.270 nan 0.000 0.448 120 I N 0.636 121.317 120.570 0.185 0.000 2.315 120 I HA -0.247 3.991 4.170 0.114 0.000 0.248 120 I C 2.366 178.709 176.117 0.377 0.000 1.117 120 I CA 0.869 62.307 61.300 0.229 0.000 1.404 120 I CB -0.298 37.797 38.000 0.157 0.000 1.071 120 I HN 0.148 nan 8.210 nan 0.000 0.419 121 A N 0.727 123.762 122.820 0.358 0.000 1.902 121 A HA -0.137 4.252 4.320 0.114 0.000 0.217 121 A C 2.541 180.248 177.584 0.205 0.000 1.181 121 A CA 1.736 53.884 52.037 0.186 0.000 0.623 121 A CB -0.749 17.989 19.000 -0.435 0.000 0.818 121 A HN 0.419 nan 8.150 nan 0.000 0.443 122 A N -1.674 121.249 122.820 0.172 0.000 1.902 122 A HA -0.163 4.225 4.320 0.114 0.000 0.217 122 A C 2.010 179.756 177.584 0.271 0.000 1.181 122 A CA 1.472 53.620 52.037 0.186 0.000 0.623 122 A CB -0.841 18.242 19.000 0.139 0.000 0.818 122 A HN 0.827 nan 8.150 nan 0.000 0.443 123 W N 0.157 121.542 121.300 0.142 0.000 2.379 123 W HA -0.087 4.667 4.660 0.156 0.000 0.307 123 W C 1.911 178.550 176.519 0.200 0.000 1.200 123 W CA 1.574 59.002 57.345 0.138 0.000 1.297 123 W CB -0.202 29.318 29.460 0.101 0.000 1.140 123 W HN 0.300 nan 8.180 nan 0.000 0.507 124 L N 1.030 122.649 121.223 0.659 0.000 2.042 124 L HA -0.169 4.239 4.340 0.114 0.000 0.210 124 L C 2.471 179.717 176.870 0.627 0.000 1.076 124 L CA 2.236 57.463 54.840 0.644 0.000 0.749 124 L CB -0.881 41.594 42.059 0.693 0.000 0.893 124 L HN 0.062 nan 8.230 nan 0.000 0.432 125 A N -1.193 121.952 122.820 0.543 0.000 1.978 125 A HA -0.153 4.235 4.320 0.114 0.000 0.220 125 A C 2.112 179.918 177.584 0.370 0.000 1.170 125 A CA 2.173 54.472 52.037 0.436 0.000 0.636 125 A CB -0.645 18.567 19.000 0.353 0.000 0.810 125 A HN 0.366 nan 8.150 nan 0.000 0.448 126 V N -0.706 119.343 119.914 0.225 0.000 2.788 126 V HA -0.054 4.134 4.120 0.114 0.000 0.241 126 V C 1.561 177.642 176.094 -0.023 0.000 1.083 126 V CA 1.693 64.049 62.300 0.094 0.000 1.103 126 V CB -0.573 31.222 31.823 -0.047 0.000 0.800 126 V HN 0.618 nan 8.190 nan 0.000 0.476 127 N N -0.217 118.289 118.700 -0.324 0.000 2.299 127 N HA 0.430 5.238 4.740 0.114 0.000 0.187 127 N C 0.627 175.823 175.510 -0.524 0.000 1.099 127 N CA 0.667 53.326 53.050 -0.651 0.000 0.867 127 N CB 1.029 38.534 38.487 -1.637 0.000 0.974 127 N HN 0.525 nan 8.380 nan 0.000 0.477 128 G N 0.650 109.230 108.800 -0.366 0.000 2.549 128 G HA2 -0.165 3.863 3.960 0.114 0.000 0.404 128 G HA3 -0.165 3.863 3.960 0.114 0.000 0.404 128 G C -2.918 171.877 174.900 -0.176 0.000 1.292 128 G CA -1.263 43.353 45.100 -0.806 0.000 0.935 128 G HN -0.124 nan 8.290 nan 0.000 0.512 129 P HA 0.411 nan 4.420 nan 0.000 0.267 129 P C -0.176 177.228 177.300 0.174 0.000 1.200 129 P CA -0.207 62.943 63.100 0.082 0.000 0.772 129 P CB 1.012 32.748 31.700 0.060 0.000 0.855 130 V N 2.174 122.185 119.914 0.160 0.000 2.604 130 V HA 0.596 4.784 4.120 0.114 0.000 0.305 130 V C 0.093 176.216 176.094 0.047 0.000 1.043 130 V CA -0.937 61.413 62.300 0.083 0.000 0.888 130 V CB 1.782 33.622 31.823 0.028 0.000 0.995 130 V HN 0.602 nan 8.190 nan 0.000 0.429 131 A N 4.460 127.317 122.820 0.063 0.000 2.366 131 A HA 0.776 5.164 4.320 0.114 0.000 0.272 131 A C -0.250 177.325 177.584 -0.015 0.000 1.135 131 A CA -0.232 51.838 52.037 0.055 0.000 0.804 131 A CB 0.637 19.730 19.000 0.154 0.000 1.064 131 A HN 1.447 nan 8.150 nan 0.000 0.499 132 V N -1.020 118.857 119.914 -0.060 0.000 3.078 132 V HA 0.944 5.133 4.120 0.114 0.000 0.311 132 V C -0.028 176.001 176.094 -0.108 0.000 1.138 132 V CA -0.531 61.713 62.300 -0.093 0.000 1.007 132 V CB 1.326 33.066 31.823 -0.139 0.000 1.045 132 V HN 1.623 nan 8.190 nan 0.000 0.432 133 A N 2.167 124.926 122.820 -0.102 0.000 2.324 133 A HA 1.003 5.392 4.320 0.114 0.000 0.330 133 A C -0.264 177.252 177.584 -0.113 0.000 1.165 133 A CA -0.154 51.815 52.037 -0.114 0.000 0.813 133 A CB 1.478 20.426 19.000 -0.086 0.000 1.197 133 A HN 2.305 nan 8.150 nan 0.000 0.484 134 V N -0.994 118.830 119.914 -0.149 0.000 3.181 134 V HA 0.637 4.825 4.120 0.114 0.000 0.308 134 V C -0.950 175.023 176.094 -0.201 0.000 1.214 134 V CA -0.986 61.218 62.300 -0.160 0.000 1.053 134 V CB 1.949 33.643 31.823 -0.215 0.000 1.069 134 V HN 0.773 nan 8.190 nan 0.000 0.441 135 D N 1.449 121.740 120.400 -0.181 0.000 2.347 135 D HA 0.670 5.379 4.640 0.114 0.000 0.235 135 D C 0.132 176.196 176.300 -0.393 0.000 1.149 135 D CA 0.442 54.332 54.000 -0.183 0.000 0.850 135 D CB 1.385 42.143 40.800 -0.071 0.000 1.061 135 D HN 1.099 nan 8.370 nan 0.000 0.487 140 S N 0.816 116.674 115.700 0.263 0.000 2.496 140 S HA 0.030 4.568 4.470 0.114 0.000 0.224 140 S C 0.844 175.774 174.600 0.550 0.000 0.996 140 S CA 0.279 58.701 58.200 0.371 0.000 0.927 140 S CB -0.272 63.161 63.200 0.388 0.000 0.774 140 S HN 0.571 nan 8.310 nan 0.000 0.524 141 W N 1.318 122.780 121.300 0.269 0.000 2.595 141 W HA 0.266 4.995 4.660 0.114 0.000 0.257 141 W C 1.910 178.836 176.519 0.677 0.000 1.267 141 W CA -0.339 57.291 57.345 0.475 0.000 1.300 141 W CB -0.806 28.892 29.460 0.395 0.000 1.120 141 W HN 0.299 nan 8.180 nan 0.000 0.618 142 M N 0.145 120.120 119.600 0.626 0.000 2.374 142 M HA -0.092 4.456 4.480 0.114 0.000 0.264 142 M C 1.730 178.271 176.300 0.402 0.000 1.067 142 M CA 1.596 57.173 55.300 0.462 0.000 1.103 142 M CB -0.568 32.134 32.600 0.170 0.000 1.402 142 M HN -0.037 nan 8.290 nan 0.000 0.444 143 T N -2.741 112.015 114.554 0.337 0.000 3.163 143 T HA 0.079 4.497 4.350 0.114 0.000 0.252 143 T C 0.038 174.841 174.700 0.172 0.000 1.056 143 T CA -0.433 61.791 62.100 0.207 0.000 0.947 143 T CB -0.786 68.170 68.868 0.147 0.000 1.016 143 T HN 0.282 nan 8.240 nan 0.000 0.554 144 Y N 3.351 123.711 120.300 0.100 0.000 2.436 144 Y HA 0.361 4.981 4.550 0.117 0.000 0.336 144 Y C 1.264 176.986 175.900 -0.297 0.000 1.049 144 Y CA -0.239 57.785 58.100 -0.127 0.000 1.294 144 Y CB 0.960 39.282 38.460 -0.229 0.000 1.179 144 Y HN 0.259 nan 8.280 nan 0.000 0.520 145 T N 1.615 115.693 114.554 -0.793 0.000 3.044 145 T HA 0.614 5.032 4.350 0.114 0.000 0.260 145 T C 0.544 174.730 174.700 -0.857 0.000 1.019 145 T CA 0.143 61.843 62.100 -0.667 0.000 0.921 145 T CB -0.162 68.500 68.868 -0.343 0.000 1.053 145 T HN 1.160 nan 8.240 nan 0.000 0.533 146 G N -0.744 107.188 108.800 -1.447 0.000 2.351 146 G HA2 0.494 4.522 3.960 0.114 0.000 0.353 146 G HA3 0.494 4.522 3.960 0.114 0.000 0.353 146 G C -0.039 174.537 174.900 -0.541 0.000 1.358 146 G CA -0.216 44.348 45.100 -0.892 0.000 0.995 146 G HN 1.577 nan 8.290 nan 0.000 0.611 147 G N -2.377 106.285 108.800 -0.230 0.000 2.760 147 G HA2 0.374 4.402 3.960 0.114 0.000 0.246 147 G HA3 0.374 4.402 3.960 0.114 0.000 0.246 147 G C 0.344 175.232 174.900 -0.020 0.000 1.359 147 G CA 0.442 45.471 45.100 -0.119 0.000 0.861 147 G HN 2.367 nan 8.290 nan 0.000 0.541 148 V N -1.707 118.178 119.914 -0.049 0.000 2.408 148 V HA 0.719 4.907 4.120 0.114 0.000 0.267 148 V C 1.025 177.155 176.094 0.060 0.000 1.047 148 V CA 0.182 62.468 62.300 -0.024 0.000 0.937 148 V CB 0.996 32.803 31.823 -0.027 0.000 0.999 148 V HN 1.136 nan 8.190 nan 0.000 0.472 152 S N -0.086 115.673 115.700 0.099 0.000 2.546 152 S HA 0.729 5.267 4.470 0.114 0.000 0.272 152 S C -1.342 173.334 174.600 0.128 0.000 1.140 152 S CA -0.428 57.834 58.200 0.102 0.000 0.920 152 S CB 1.802 65.052 63.200 0.084 0.000 1.083 152 S HN 0.847 nan 8.310 nan 0.000 0.476 153 c N 4.589 123.274 118.600 0.142 0.000 2.686 153 c HA 0.708 5.346 4.570 0.114 0.000 0.318 153 c C -0.517 173.666 174.090 0.155 0.000 1.160 153 c CA -0.329 56.111 56.329 0.184 0.000 1.396 153 c CB 0.704 43.356 42.510 0.237 0.000 1.924 153 c HN 0.812 nan 8.230 nan 0.000 0.471 154 V N 5.625 125.629 119.914 0.151 0.000 2.540 154 V HA 0.285 4.473 4.120 0.114 0.000 0.297 154 V C 0.485 176.631 176.094 0.088 0.000 1.024 154 V CA 0.882 63.244 62.300 0.104 0.000 1.105 154 V CB 1.261 33.139 31.823 0.092 0.000 0.938 154 V HN 0.952 nan 8.190 nan 0.000 0.482 155 S N 3.887 119.627 115.700 0.066 0.000 2.652 155 S HA 0.266 4.805 4.470 0.114 0.000 0.252 155 S C -0.443 174.177 174.600 0.033 0.000 1.219 155 S CA -0.626 57.606 58.200 0.053 0.000 1.151 155 S CB 1.200 64.441 63.200 0.068 0.000 1.080 155 S HN 0.823 nan 8.310 nan 0.000 0.481 156 Q N 3.484 123.277 119.800 -0.012 0.000 2.274 156 Q HA 0.190 4.598 4.340 0.114 0.000 0.280 156 Q C -0.735 175.242 176.000 -0.038 0.000 1.047 156 Q CA 0.289 56.079 55.803 -0.022 0.000 0.907 156 Q CB 0.148 28.873 28.738 -0.021 0.000 1.171 156 Q HN 0.627 nan 8.270 nan 0.000 0.381 157 L N 4.478 125.677 121.223 -0.041 0.000 2.462 157 L HA 0.149 4.557 4.340 0.114 0.000 0.272 157 L C 0.356 177.194 176.870 -0.053 0.000 1.166 157 L CA 0.229 55.035 54.840 -0.056 0.000 0.880 157 L CB 0.376 42.403 42.059 -0.053 0.000 1.142 157 L HN 0.915 nan 8.230 nan 0.000 0.473 158 D N -0.717 119.648 120.400 -0.059 0.000 2.497 158 D HA 0.070 4.779 4.640 0.114 0.000 0.256 158 D C 0.002 176.320 176.300 0.030 0.000 1.273 158 D CA -0.146 53.838 54.000 -0.026 0.000 0.812 158 D CB 0.206 40.986 40.800 -0.033 0.000 1.190 158 D HN 0.445 nan 8.370 nan 0.000 0.524 159 H N -0.402 118.569 119.070 -0.164 0.000 2.930 159 H HA 0.685 5.314 4.556 0.121 0.000 0.371 159 H C -0.823 174.395 175.328 -0.184 0.000 1.169 159 H CA -0.449 55.485 56.048 -0.189 0.000 1.157 159 H CB 2.260 31.813 29.762 -0.348 0.000 1.789 159 H HN 0.063 nan 8.280 nan 0.000 0.547 160 G N 2.516 110.988 108.800 -0.547 0.000 2.470 160 G HA2 0.579 4.607 3.960 0.114 0.000 0.320 160 G HA3 0.579 4.607 3.960 0.114 0.000 0.320 160 G C -0.952 173.631 174.900 -0.528 0.000 1.245 160 G CA -0.081 44.789 45.100 -0.384 0.000 0.935 160 G HN 0.688 nan 8.290 nan 0.000 0.476 161 V N 0.209 119.930 119.914 -0.322 0.000 3.076 161 V HA 0.721 4.909 4.120 0.114 0.000 0.311 161 V C -0.897 175.141 176.094 -0.093 0.000 1.346 161 V CA -1.285 60.879 62.300 -0.227 0.000 1.056 161 V CB 1.822 33.566 31.823 -0.132 0.000 1.093 161 V HN 0.665 nan 8.190 nan 0.000 0.468 162 L N 1.438 122.643 121.223 -0.030 0.000 2.406 162 L HA 0.559 4.967 4.340 0.114 0.000 0.272 162 L C -1.267 175.654 176.870 0.084 0.000 0.980 162 L CA -0.599 54.259 54.840 0.030 0.000 0.831 162 L CB 1.703 43.791 42.059 0.048 0.000 1.253 162 L HN 0.690 nan 8.230 nan 0.000 0.406 163 L N 5.553 126.821 121.223 0.075 0.000 2.315 163 L HA 0.163 4.571 4.340 0.114 0.000 0.283 163 L C 1.062 178.086 176.870 0.256 0.000 1.089 163 L CA -0.241 54.672 54.840 0.123 0.000 0.833 163 L CB 1.400 43.448 42.059 -0.019 0.000 1.170 163 L HN 0.598 nan 8.230 nan 0.000 0.442 164 V N -0.162 119.960 119.914 0.346 0.000 3.578 164 V HA 0.643 4.831 4.120 0.114 0.000 0.290 164 V C 0.596 176.987 176.094 0.495 0.000 1.376 164 V CA 0.431 62.980 62.300 0.416 0.000 1.083 164 V CB 0.034 32.088 31.823 0.384 0.000 0.911 164 V HN 0.816 nan 8.190 nan 0.000 0.433 165 G N -0.014 109.078 108.800 0.486 0.000 2.322 165 G HA2 0.533 4.562 3.960 0.114 0.000 0.295 165 G HA3 0.533 4.562 3.960 0.114 0.000 0.295 165 G C -1.764 173.428 174.900 0.486 0.000 1.369 165 G CA -0.140 45.181 45.100 0.368 0.000 0.821 165 G HN 1.048 nan 8.290 nan 0.000 0.536 166 Y N -2.995 117.414 120.300 0.182 0.000 2.581 166 Y HA 0.711 5.327 4.550 0.111 0.000 0.337 166 Y C 1.188 176.943 175.900 -0.241 0.000 1.108 166 Y CA -0.227 57.854 58.100 -0.032 0.000 1.033 166 Y CB 1.068 39.358 38.460 -0.282 0.000 1.318 166 Y HN 1.745 nan 8.280 nan 0.000 0.459 167 A N 1.166 124.015 122.820 0.050 0.000 1.962 167 A HA -0.229 4.159 4.320 0.114 0.000 0.239 167 A C 0.577 178.183 177.584 0.036 0.000 1.810 167 A CA 2.577 54.636 52.037 0.036 0.000 0.738 167 A CB -1.368 17.658 19.000 0.043 0.000 0.839 167 A HN 0.785 nan 8.150 nan 0.000 0.533 168 V N 1.812 121.768 119.914 0.071 0.000 2.409 168 V HA 0.364 4.552 4.120 0.114 0.000 0.291 168 V C -2.341 173.796 176.094 0.072 0.000 1.020 168 V CA -1.786 60.554 62.300 0.067 0.000 0.848 168 V CB 1.624 33.502 31.823 0.092 0.000 0.990 168 V HN 0.321 nan 8.190 nan 0.000 0.430 169 P HA 0.130 nan 4.420 nan 0.000 0.265 169 P C -1.443 175.806 177.300 -0.085 0.000 1.193 169 P CA 0.366 63.379 63.100 -0.145 0.000 0.765 169 P CB 0.281 31.879 31.700 -0.169 0.000 0.823 170 Y N -0.685 119.571 120.300 -0.073 0.000 2.615 170 Y HA 0.697 5.315 4.550 0.112 0.000 0.341 170 Y C -1.171 174.724 175.900 -0.008 0.000 1.089 170 Y CA -1.769 56.314 58.100 -0.028 0.000 1.049 170 Y CB 0.662 39.151 38.460 0.049 0.000 1.296 170 Y HN 0.296 nan 8.280 nan 0.000 0.470 171 W N 1.723 123.249 121.300 0.377 0.000 2.516 171 W HA 0.762 5.499 4.660 0.128 0.000 0.343 171 W C -0.938 175.794 176.519 0.355 0.000 1.094 171 W CA -0.757 56.782 57.345 0.325 0.000 1.250 171 W CB 1.656 31.256 29.460 0.233 0.000 1.308 171 W HN 0.348 nan 8.180 nan 0.000 0.588 172 I N 3.702 124.636 120.570 0.606 0.000 2.406 172 I HA 0.414 4.652 4.170 0.114 0.000 0.290 172 I C -0.527 175.819 176.117 0.382 0.000 0.999 172 I CA -0.728 60.817 61.300 0.410 0.000 1.124 172 I CB 0.984 39.185 38.000 0.334 0.000 1.289 172 I HN 0.144 nan 8.210 nan 0.000 0.441 173 I N 5.907 126.672 120.570 0.325 0.000 2.498 173 I HA 0.321 4.560 4.170 0.114 0.000 0.290 173 I C -0.270 175.969 176.117 0.203 0.000 1.032 173 I CA -0.784 60.665 61.300 0.248 0.000 1.073 173 I CB 2.194 40.294 38.000 0.166 0.000 1.251 173 I HN 0.500 nan 8.210 nan 0.000 0.426 174 K N 4.881 125.327 120.400 0.078 0.000 2.258 174 K HA 0.281 4.669 4.320 0.114 0.000 0.284 174 K C -0.656 175.803 176.600 -0.236 0.000 1.051 174 K CA -0.285 55.807 56.287 -0.325 0.000 0.923 174 K CB 0.799 33.202 32.500 -0.161 0.000 1.046 174 K HN 0.506 nan 8.250 nan 0.000 0.474 175 N N 0.576 119.081 118.700 -0.324 0.000 2.525 175 N HA 0.235 5.043 4.740 0.114 0.000 0.288 175 N C -0.849 174.428 175.510 -0.388 0.000 1.242 175 N CA -0.618 52.210 53.050 -0.370 0.000 0.905 175 N CB 1.678 39.841 38.487 -0.539 0.000 1.258 175 N HN 0.486 nan 8.380 nan 0.000 0.551 176 S N -0.331 115.063 115.700 -0.509 0.000 2.581 176 S HA 0.294 4.833 4.470 0.114 0.000 0.245 176 S C -0.706 173.758 174.600 -0.228 0.000 1.115 176 S CA -0.646 57.288 58.200 -0.443 0.000 1.093 176 S CB -0.492 62.298 63.200 -0.683 0.000 0.853 176 S HN 0.515 nan 8.310 nan 0.000 0.479 177 W N 3.477 124.593 121.300 -0.306 0.000 2.390 177 W HA 0.391 5.121 4.660 0.117 0.000 0.397 177 W C 0.793 177.257 176.519 -0.092 0.000 0.839 177 W CA -0.360 56.824 57.345 -0.267 0.000 2.576 177 W CB -1.229 27.956 29.460 -0.458 0.000 1.346 177 W HN 0.687 nan 8.180 nan 0.000 0.708 178 T N -3.441 111.170 114.554 0.095 0.000 0.541 178 T HA -0.283 4.135 4.350 0.114 0.000 0.774 178 T C 1.042 175.837 174.700 0.159 0.000 0.992 178 T CA 1.159 63.318 62.100 0.098 0.000 4.077 178 T CB -0.759 68.169 68.868 0.099 0.000 2.303 178 T HN 0.266 nan 8.240 nan 0.000 0.398 179 T N -1.252 113.381 114.554 0.132 0.000 3.055 179 T HA 0.023 4.441 4.350 0.114 0.000 0.265 179 T C 1.774 176.572 174.700 0.163 0.000 1.111 179 T CA 1.232 63.421 62.100 0.149 0.000 1.118 179 T CB -0.127 68.809 68.868 0.114 0.000 0.909 179 T HN 0.699 nan 8.240 nan 0.000 0.501 180 Q N -0.298 119.600 119.800 0.164 0.000 2.364 180 Q HA 0.067 4.475 4.340 0.114 0.000 0.207 180 Q C 0.324 176.452 176.000 0.213 0.000 0.970 180 Q CA 0.412 56.305 55.803 0.150 0.000 0.888 180 Q CB -0.096 28.718 28.738 0.126 0.000 0.951 180 Q HN 0.814 nan 8.270 nan 0.000 0.469 181 W N 0.714 122.081 121.300 0.110 0.000 2.449 181 W HA 0.423 5.152 4.660 0.116 0.000 0.331 181 W C 0.899 177.512 176.519 0.156 0.000 1.119 181 W CA 0.804 58.245 57.345 0.160 0.000 1.240 181 W CB 0.622 30.250 29.460 0.279 0.000 1.251 181 W HN 0.351 nan 8.180 nan 0.000 0.576 182 G N 3.357 111.690 108.800 -0.778 0.000 2.582 182 G HA2 -0.329 3.699 3.960 0.114 0.000 0.288 182 G HA3 -0.329 3.699 3.960 0.114 0.000 0.288 182 G C -0.363 174.383 174.900 -0.257 0.000 1.247 182 G CA 0.285 44.937 45.100 -0.747 0.000 0.972 182 G HN 0.720 nan 8.290 nan 0.000 0.557 183 E N 1.710 121.873 120.200 -0.063 0.000 1.932 183 E HA 0.357 4.775 4.350 0.114 0.000 0.259 183 E C 0.012 176.694 176.600 0.136 0.000 1.099 183 E CA -0.078 56.328 56.400 0.010 0.000 0.970 183 E CB 0.302 30.021 29.700 0.033 0.000 1.143 183 E HN 0.422 nan 8.360 nan 0.000 0.441 184 E N 1.101 121.370 120.200 0.114 0.000 2.360 184 E HA -0.261 4.157 4.350 0.114 0.000 0.238 184 E C 0.768 177.531 176.600 0.273 0.000 1.186 184 E CA 1.087 57.593 56.400 0.177 0.000 0.719 184 E CB -1.562 28.235 29.700 0.162 0.000 1.236 184 E HN 1.044 nan 8.360 nan 0.000 0.386 185 G N -1.652 107.305 108.800 0.261 0.000 2.175 185 G HA2 -0.355 3.674 3.960 0.114 0.000 0.244 185 G HA3 -0.355 3.674 3.960 0.114 0.000 0.244 185 G C -0.035 174.936 174.900 0.119 0.000 0.982 185 G CA 0.432 45.680 45.100 0.247 0.000 0.641 185 G HN 0.276 nan 8.290 nan 0.000 0.527 186 Y N -0.483 119.943 120.300 0.209 0.000 2.534 186 Y HA 0.803 5.421 4.550 0.113 0.000 0.329 186 Y C 0.510 176.437 175.900 0.044 0.000 1.154 186 Y CA -0.767 57.420 58.100 0.144 0.000 1.192 186 Y CB 1.692 40.199 38.460 0.078 0.000 1.275 186 Y HN 0.272 nan 8.280 nan 0.000 0.491 187 I N 1.207 121.818 120.570 0.069 0.000 2.686 187 I HA 0.575 4.813 4.170 0.114 0.000 0.295 187 I C -1.473 174.522 176.117 -0.203 0.000 1.114 187 I CA -0.927 60.144 61.300 -0.381 0.000 1.038 187 I CB 1.715 39.129 38.000 -0.976 0.000 1.238 187 I HN 0.625 nan 8.210 nan 0.000 0.420 188 R N 7.244 127.614 120.500 -0.217 0.000 2.494 188 R HA 0.679 5.087 4.340 0.114 0.000 0.305 188 R C -0.967 175.284 176.300 -0.082 0.000 0.959 188 R CA -0.511 55.531 56.100 -0.097 0.000 0.864 188 R CB 1.867 31.988 30.300 -0.298 0.000 1.159 188 R HN 0.598 nan 8.270 nan 0.000 0.446 189 I N -0.977 119.651 120.570 0.096 0.000 2.785 189 I HA 0.748 4.987 4.170 0.114 0.000 0.302 189 I C -0.122 176.153 176.117 0.263 0.000 1.069 189 I CA -1.413 59.971 61.300 0.139 0.000 1.045 189 I CB 2.177 40.283 38.000 0.177 0.000 1.236 189 I HN 0.582 nan 8.210 nan 0.000 0.429 190 A N 4.071 127.016 122.820 0.208 0.000 2.498 190 A HA 0.230 4.618 4.320 0.114 0.000 0.239 190 A C -0.011 177.689 177.584 0.193 0.000 1.068 190 A CA -0.018 52.129 52.037 0.184 0.000 0.766 190 A CB 0.244 19.323 19.000 0.132 0.000 1.003 190 A HN 0.852 nan 8.150 nan 0.000 0.497 191 K N 1.140 121.563 120.400 0.038 0.000 2.164 191 K HA 0.542 4.930 4.320 0.114 0.000 0.258 191 K C 0.748 177.314 176.600 -0.057 0.000 0.951 191 K CA 0.206 56.414 56.287 -0.130 0.000 0.844 191 K CB 0.906 32.983 32.500 -0.704 0.000 1.099 191 K HN 1.574 nan 8.250 nan 0.000 0.435 192 G N 1.491 110.309 108.800 0.029 0.000 2.179 192 G HA2 -0.231 3.797 3.960 0.114 0.000 0.220 192 G HA3 -0.231 3.797 3.960 0.114 0.000 0.220 192 G C -0.309 174.632 174.900 0.069 0.000 0.990 192 G CA 0.224 45.340 45.100 0.027 0.000 0.646 192 G HN 0.875 nan 8.290 nan 0.000 0.517 199 Q N 0.440 120.349 119.800 0.183 0.000 2.274 199 Q HA 0.144 4.553 4.340 0.114 0.000 0.280 199 Q C 0.743 176.856 176.000 0.190 0.000 1.047 199 Q CA 0.548 56.462 55.803 0.185 0.000 0.907 199 Q CB 0.294 29.164 28.738 0.219 0.000 1.171 199 Q HN 0.605 nan 8.270 nan 0.000 0.381 200 c N 1.335 120.037 118.600 0.170 0.000 4.358 200 c HA -0.219 4.419 4.570 0.114 0.000 0.287 200 c C 1.023 175.157 174.090 0.072 0.000 1.414 200 c CA 0.305 56.723 56.329 0.148 0.000 1.949 200 c CB -2.885 39.785 42.510 0.267 0.000 1.274 200 c HN 1.016 nan 8.230 nan 0.000 0.793 201 L N -2.925 118.339 121.223 0.067 0.000 3.843 201 L HA -0.260 4.149 4.340 0.114 0.000 0.411 201 L C 1.446 178.324 176.870 0.015 0.000 1.205 201 L CA 0.623 55.484 54.840 0.035 0.000 0.945 201 L CB -1.728 40.337 42.059 0.009 0.000 1.929 201 L HN 0.542 nan 8.230 nan 0.000 0.934 202 V N 1.062 120.995 119.914 0.030 0.000 2.594 202 V HA -0.242 3.947 4.120 0.114 0.000 0.253 202 V C 2.391 178.441 176.094 -0.074 0.000 1.069 202 V CA 2.598 64.874 62.300 -0.040 0.000 1.082 202 V CB -0.213 31.572 31.823 -0.063 0.000 0.680 202 V HN 0.750 nan 8.190 nan 0.000 0.469 203 K N -1.259 119.137 120.400 -0.006 0.000 2.459 203 K HA 0.013 4.401 4.320 0.114 0.000 0.193 203 K C 1.467 178.057 176.600 -0.017 0.000 1.030 203 K CA 0.700 56.984 56.287 -0.004 0.000 1.026 203 K CB -0.044 32.489 32.500 0.055 0.000 0.809 203 K HN 0.346 nan 8.250 nan 0.000 0.504 204 E N 1.380 121.568 120.200 -0.019 0.000 2.216 204 E HA -0.091 4.328 4.350 0.114 0.000 0.192 204 E C 0.011 176.594 176.600 -0.028 0.000 0.988 204 E CA 0.959 57.348 56.400 -0.018 0.000 0.834 204 E CB 0.238 29.929 29.700 -0.014 0.000 0.772 204 E HN 0.386 nan 8.360 nan 0.000 0.479 205 E N 0.056 120.231 120.200 -0.042 0.000 3.352 205 E HA 0.378 4.796 4.350 0.114 0.000 0.254 205 E C -1.597 174.975 176.600 -0.047 0.000 1.229 205 E CA -0.252 56.125 56.400 -0.038 0.000 0.949 205 E CB 0.569 30.245 29.700 -0.040 0.000 1.373 205 E HN 0.050 nan 8.360 nan 0.000 0.392 206 A N 1.651 124.436 122.820 -0.059 0.000 2.317 206 A HA 0.838 5.227 4.320 0.114 0.000 0.327 206 A C -0.301 177.234 177.584 -0.081 0.000 1.178 206 A CA -0.114 51.873 52.037 -0.085 0.000 0.817 206 A CB 0.936 19.861 19.000 -0.126 0.000 1.189 206 A HN 0.579 nan 8.150 nan 0.000 0.489 207 S N 0.596 116.269 115.700 -0.046 0.000 2.615 207 S HA 0.855 5.394 4.470 0.114 0.000 0.269 207 S C -0.637 173.943 174.600 -0.034 0.000 1.161 207 S CA -0.340 57.852 58.200 -0.014 0.000 0.817 207 S CB 1.486 64.820 63.200 0.225 0.000 1.131 207 S HN 1.593 nan 8.310 nan 0.000 0.467 208 S N -0.468 115.143 115.700 -0.149 0.000 2.537 208 S HA 0.761 5.300 4.470 0.114 0.000 0.270 208 S C -0.520 173.792 174.600 -0.480 0.000 1.142 208 S CA -0.208 57.852 58.200 -0.234 0.000 0.870 208 S CB 1.304 64.409 63.200 -0.159 0.000 1.112 208 S HN 1.630 nan 8.310 nan 0.000 0.466 209 A N 2.218 124.608 122.820 -0.717 0.000 2.386 209 A HA 0.656 5.044 4.320 0.114 0.000 0.248 209 A C -0.497 176.984 177.584 -0.172 0.000 1.082 209 A CA -0.282 51.374 52.037 -0.634 0.000 0.789 209 A CB 0.287 18.988 19.000 -0.499 0.000 1.025 209 A HN 0.830 nan 8.150 nan 0.000 0.490 210 V N 2.326 122.185 119.914 -0.092 0.000 2.417 210 V HA 0.501 4.689 4.120 0.114 0.000 0.291 210 V C -0.029 176.087 176.094 0.036 0.000 1.024 210 V CA -0.454 61.852 62.300 0.009 0.000 0.861 210 V CB 1.246 33.077 31.823 0.013 0.000 0.985 210 V HN 0.949 nan 8.190 nan 0.000 0.436 211 V N 4.336 124.297 119.914 0.077 0.000 2.581 211 V HA 1.101 5.289 4.120 0.114 0.000 0.303 211 V C 0.075 176.228 176.094 0.099 0.000 1.041 211 V CA 0.673 63.053 62.300 0.133 0.000 0.907 211 V CB 1.120 33.107 31.823 0.274 0.000 0.994 211 V HN 1.552 nan 8.190 nan 0.000 0.442 212 G N 0.000 108.861 108.800 0.102 0.000 5.446 212 G HA2 0.000 4.028 3.960 0.114 0.000 0.244 212 G HA3 0.000 4.028 3.960 0.114 0.000 0.244 212 G CA 0.000 45.140 45.100 0.067 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925