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 1ewm_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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 P HA -0.417 nan 4.420 nan 0.000 0.226 2 P C 1.896 179.275 177.300 0.133 0.000 0.981 2 P CA 3.596 66.769 63.100 0.121 0.000 1.055 2 P CB 0.118 31.849 31.700 0.052 0.000 0.721 3 A N -1.336 121.496 122.820 0.019 0.000 1.851 3 A HA 0.189 4.665 4.320 0.260 0.000 0.216 3 A C 1.181 178.712 177.584 -0.088 0.000 1.195 3 A CA 1.868 53.895 52.037 -0.016 0.000 0.622 3 A CB -1.009 17.956 19.000 -0.059 0.000 0.831 3 A HN 0.458 nan 8.150 nan 0.000 0.444 4 A N -1.888 120.783 122.820 -0.249 0.000 2.517 4 A HA 0.587 5.063 4.320 0.260 0.000 0.297 4 A C -1.236 176.008 177.584 -0.567 0.000 1.050 4 A CA -0.330 51.425 52.037 -0.471 0.000 0.694 4 A CB 1.527 20.342 19.000 -0.309 0.000 1.277 4 A HN 0.620 nan 8.150 nan 0.000 0.400 5 V N 2.111 121.516 119.914 -0.849 0.000 2.577 5 V HA 0.595 4.871 4.120 0.260 0.000 0.303 5 V C -1.343 174.442 176.094 -0.515 0.000 1.042 5 V CA -0.433 61.459 62.300 -0.680 0.000 0.872 5 V CB 1.995 33.416 31.823 -0.671 0.000 0.998 5 V HN 0.912 nan 8.190 nan 0.000 0.423 6 D N 2.827 122.971 120.400 -0.426 0.000 2.421 6 D HA 0.304 5.100 4.640 0.260 0.000 0.254 6 D C 0.172 176.357 176.300 -0.191 0.000 1.238 6 D CA -0.464 53.405 54.000 -0.218 0.000 0.919 6 D CB 1.122 41.841 40.800 -0.135 0.000 1.152 6 D HN 0.493 nan 8.370 nan 0.000 0.552 7 W N 2.491 123.810 121.300 0.032 0.000 2.525 7 W HA 0.019 4.840 4.660 0.269 0.000 0.259 7 W C 2.054 178.589 176.519 0.026 0.000 1.253 7 W CA -0.050 57.327 57.345 0.054 0.000 1.262 7 W CB 0.253 29.776 29.460 0.104 0.000 1.122 7 W HN 0.293 nan 8.180 nan 0.000 0.607 8 R N 0.045 120.653 120.500 0.179 0.000 2.148 8 R HA -0.060 4.436 4.340 0.260 0.000 0.227 8 R C 2.127 178.446 176.300 0.031 0.000 1.103 8 R CA 1.240 57.387 56.100 0.077 0.000 0.983 8 R CB -0.557 29.723 30.300 -0.034 0.000 0.874 8 R HN 0.071 nan 8.270 nan 0.000 0.451 9 A N 0.691 123.516 122.820 0.008 0.000 2.238 9 A HA 0.047 4.523 4.320 0.260 0.000 0.208 9 A C 1.166 178.756 177.584 0.011 0.000 1.177 9 A CA 0.299 52.327 52.037 -0.016 0.000 0.804 9 A CB 0.101 19.065 19.000 -0.060 0.000 0.823 9 A HN 0.145 nan 8.150 nan 0.000 0.482 10 R N -1.305 119.242 120.500 0.078 0.000 2.662 10 R HA 0.275 4.771 4.340 0.260 0.000 0.396 10 R C 0.970 177.389 176.300 0.199 0.000 1.096 10 R CA 0.348 56.543 56.100 0.158 0.000 1.081 10 R CB 0.291 30.722 30.300 0.218 0.000 1.382 10 R HN 0.481 nan 8.270 nan 0.000 0.580 11 G N 0.866 109.691 108.800 0.043 0.000 2.233 11 G HA2 -0.379 3.737 3.960 0.260 0.000 0.270 11 G HA3 -0.379 3.737 3.960 0.260 0.000 0.270 11 G C 0.710 175.273 174.900 -0.562 0.000 1.011 11 G CA 0.602 45.606 45.100 -0.161 0.000 0.762 11 G HN 0.478 nan 8.290 nan 0.000 0.511 12 A N -1.286 121.393 122.820 -0.236 0.000 2.308 12 A HA 0.659 5.135 4.320 0.260 0.000 0.217 12 A C 0.785 178.309 177.584 -0.099 0.000 1.216 12 A CA 1.077 52.963 52.037 -0.253 0.000 0.864 12 A CB 0.641 19.785 19.000 0.241 0.000 0.902 12 A HN 0.992 nan 8.150 nan 0.000 0.499 13 V N 1.059 120.949 119.914 -0.039 0.000 2.588 13 V HA 0.401 4.677 4.120 0.260 0.000 0.304 13 V C 0.496 176.611 176.094 0.036 0.000 1.042 13 V CA -0.352 61.979 62.300 0.052 0.000 0.877 13 V CB 1.560 33.481 31.823 0.164 0.000 0.996 13 V HN 0.458 nan 8.190 nan 0.000 0.425 14 T N 1.880 116.462 114.554 0.047 0.000 2.754 14 T HA 0.687 5.193 4.350 0.260 0.000 0.286 14 T C 0.486 175.236 174.700 0.084 0.000 0.997 14 T CA 0.082 62.210 62.100 0.047 0.000 0.982 14 T CB 1.109 69.998 68.868 0.036 0.000 1.027 14 T HN 1.195 nan 8.240 nan 0.000 0.529 15 A N 0.866 123.731 122.820 0.074 0.000 2.448 15 A HA 0.479 4.955 4.320 0.260 0.000 0.239 15 A C 0.519 178.148 177.584 0.075 0.000 1.080 15 A CA -0.702 51.391 52.037 0.092 0.000 0.779 15 A CB -0.239 18.805 19.000 0.073 0.000 1.026 15 A HN 0.850 nan 8.150 nan 0.000 0.499 16 V N 2.482 122.440 119.914 0.072 0.000 2.655 16 V HA 0.091 4.367 4.120 0.260 0.000 0.300 16 V C 0.704 176.815 176.094 0.028 0.000 1.044 16 V CA 0.503 62.810 62.300 0.011 0.000 1.095 16 V CB 0.346 32.164 31.823 -0.007 0.000 0.952 16 V HN 0.941 nan 8.190 nan 0.000 0.485 17 K N 2.818 123.230 120.400 0.020 0.000 2.393 17 K HA 0.587 5.063 4.320 0.260 0.000 0.241 17 K C -1.029 175.537 176.600 -0.057 0.000 1.055 17 K CA -0.916 55.395 56.287 0.040 0.000 0.951 17 K CB 0.950 33.557 32.500 0.179 0.000 1.285 17 K HN 0.615 nan 8.250 nan 0.000 0.500 18 D N 0.860 121.198 120.400 -0.104 0.000 2.620 18 D HA 0.044 4.840 4.640 0.260 0.000 0.252 18 D C 0.177 176.223 176.300 -0.425 0.000 1.207 18 D CA -0.370 53.513 54.000 -0.194 0.000 0.884 18 D CB 1.400 42.178 40.800 -0.036 0.000 1.262 18 D HN 0.537 nan 8.370 nan 0.000 0.552 19 Q N 2.951 122.343 119.800 -0.680 0.000 2.378 19 Q HA 0.206 4.703 4.340 0.260 0.000 0.205 19 Q C 1.188 177.192 176.000 0.007 0.000 0.954 19 Q CA 0.449 55.859 55.803 -0.654 0.000 0.901 19 Q CB 0.102 28.394 28.738 -0.744 0.000 0.981 19 Q HN 0.552 nan 8.270 nan 0.000 0.483 20 G N 1.438 110.239 108.800 0.002 0.000 2.547 20 G HA2 -0.333 3.784 3.960 0.260 0.000 0.271 20 G HA3 -0.333 3.784 3.960 0.260 0.000 0.271 20 G C 0.272 175.175 174.900 0.006 0.000 1.209 20 G CA 0.270 45.402 45.100 0.053 0.000 0.959 20 G HN 0.327 nan 8.290 nan 0.000 0.563 21 Q N -0.610 119.202 119.800 0.019 0.000 2.444 21 Q HA 0.131 4.627 4.340 0.260 0.000 0.206 21 Q C 1.424 177.435 176.000 0.019 0.000 0.948 21 Q CA 0.682 56.480 55.803 -0.009 0.000 0.946 21 Q CB -0.326 28.403 28.738 -0.015 0.000 1.027 21 Q HN 0.637 nan 8.270 nan 0.000 0.513 22 c N 0.711 119.353 118.600 0.070 0.000 2.536 22 c HA 0.566 5.292 4.570 0.260 0.000 0.396 22 c C 1.483 175.643 174.090 0.117 0.000 1.279 22 c CA -0.498 55.891 56.329 0.099 0.000 2.148 22 c CB 0.294 42.895 42.510 0.152 0.000 2.584 22 c HN 0.563 nan 8.230 nan 0.000 0.579 23 G N 3.799 112.677 108.800 0.129 0.000 3.401 23 G HA2 0.236 4.352 3.960 0.260 0.000 0.251 23 G HA3 0.236 4.352 3.960 0.260 0.000 0.251 23 G C 0.773 175.847 174.900 0.290 0.000 0.960 23 G CA 0.362 45.561 45.100 0.165 0.000 1.900 23 G HN 1.078 nan 8.290 nan 0.000 0.645 24 S N -1.097 114.738 115.700 0.225 0.000 2.574 24 S HA -0.026 4.600 4.470 0.260 0.000 0.242 24 S C 2.106 176.665 174.600 -0.069 0.000 0.982 24 S CA 0.134 58.390 58.200 0.093 0.000 0.977 24 S CB -0.872 62.430 63.200 0.169 0.000 0.814 24 S HN 0.731 nan 8.310 nan 0.000 0.464 25 C N 1.103 120.439 119.300 0.060 0.000 2.403 25 C HA -0.082 4.534 4.460 0.260 0.000 0.277 25 C C 2.695 177.623 174.990 -0.105 0.000 1.248 25 C CA 0.625 59.606 59.018 -0.062 0.000 1.762 25 C CB -2.014 25.662 27.740 -0.107 0.000 2.014 25 C HN 0.887 nan 8.230 nan 0.000 0.486 26 W N 2.541 123.792 121.300 -0.082 0.000 2.342 26 W HA -0.016 4.780 4.660 0.227 0.000 0.297 26 W C 2.176 178.607 176.519 -0.147 0.000 1.213 26 W CA 1.592 58.853 57.345 -0.140 0.000 1.251 26 W CB -1.544 27.829 29.460 -0.145 0.000 1.136 26 W HN 0.490 nan 8.180 nan 0.000 0.526 27 A N 0.329 122.468 122.820 -1.135 0.000 1.930 27 A HA 0.004 4.480 4.320 0.260 0.000 0.215 27 A C 1.854 179.070 177.584 -0.613 0.000 1.176 27 A CA 1.035 52.418 52.037 -1.090 0.000 0.632 27 A CB -1.261 16.879 19.000 -1.432 0.000 0.819 27 A HN 0.189 nan 8.150 nan 0.000 0.445 28 F N -0.033 119.626 119.950 -0.485 0.000 2.206 28 F HA -0.092 4.589 4.527 0.257 0.000 0.298 28 F C 2.931 178.580 175.800 -0.252 0.000 1.090 28 F CA 1.500 59.297 58.000 -0.338 0.000 1.323 28 F CB -0.280 38.525 39.000 -0.324 0.000 1.028 28 F HN 0.272 nan 8.300 nan 0.000 0.492 29 S N -0.175 115.473 115.700 -0.087 0.000 2.368 29 S HA -0.133 4.493 4.470 0.260 0.000 0.224 29 S C 2.303 176.877 174.600 -0.045 0.000 1.029 29 S CA 1.132 59.283 58.200 -0.081 0.000 0.988 29 S CB -0.510 62.621 63.200 -0.115 0.000 0.838 29 S HN 0.271 nan 8.310 nan 0.000 0.462 30 A N 1.732 124.477 122.820 -0.125 0.000 1.898 30 A HA 0.063 4.539 4.320 0.260 0.000 0.216 30 A C 2.099 179.733 177.584 0.083 0.000 1.181 30 A CA 1.327 53.324 52.037 -0.066 0.000 0.620 30 A CB -0.617 18.160 19.000 -0.371 0.000 0.819 30 A HN 0.561 nan 8.150 nan 0.000 0.442 31 I N -0.003 120.509 120.570 -0.096 0.000 2.353 31 I HA -0.136 4.190 4.170 0.260 0.000 0.248 31 I C 2.669 178.759 176.117 -0.046 0.000 1.119 31 I CA 1.394 62.631 61.300 -0.104 0.000 1.417 31 I CB -1.930 35.904 38.000 -0.276 0.000 1.078 31 I HN 0.349 nan 8.210 nan 0.000 0.421 32 G N 1.261 110.036 108.800 -0.042 0.000 2.440 32 G HA2 -0.322 3.794 3.960 0.260 0.000 0.218 32 G HA3 -0.322 3.794 3.960 0.260 0.000 0.218 32 G C 1.513 176.448 174.900 0.057 0.000 1.154 32 G CA 0.839 45.944 45.100 0.008 0.000 0.767 32 G HN 0.440 nan 8.290 nan 0.000 0.552 33 N N 0.486 119.241 118.700 0.091 0.000 2.120 33 N HA -0.119 4.778 4.740 0.260 0.000 0.188 33 N C 2.271 177.842 175.510 0.102 0.000 1.024 33 N CA 1.602 54.722 53.050 0.118 0.000 0.852 33 N CB -0.133 38.471 38.487 0.196 0.000 1.003 33 N HN 0.196 nan 8.380 nan 0.000 0.424 34 V N 1.649 121.630 119.914 0.111 0.000 2.343 34 V HA -0.174 4.102 4.120 0.260 0.000 0.247 34 V C 2.150 178.314 176.094 0.117 0.000 1.051 34 V CA 1.668 64.020 62.300 0.086 0.000 1.036 34 V CB -0.594 31.259 31.823 0.049 0.000 0.654 34 V HN 0.337 nan 8.190 nan 0.000 0.451 35 E N -0.659 119.596 120.200 0.091 0.000 2.085 35 E HA -0.240 4.266 4.350 0.260 0.000 0.194 35 E C 2.273 178.994 176.600 0.201 0.000 0.994 35 E CA 1.843 58.323 56.400 0.134 0.000 0.801 35 E CB -0.330 29.414 29.700 0.074 0.000 0.743 35 E HN 0.618 nan 8.360 nan 0.000 0.453 36 C N 0.930 120.311 119.300 0.135 0.000 2.453 36 C HA -0.074 4.542 4.460 0.260 0.000 0.277 36 C C 2.573 177.638 174.990 0.125 0.000 1.262 36 C CA 0.301 59.386 59.018 0.111 0.000 1.718 36 C CB -0.594 27.160 27.740 0.025 0.000 2.031 36 C HN 0.438 nan 8.230 nan 0.000 0.480 37 Q N -0.578 119.289 119.800 0.112 0.000 2.167 37 Q HA -0.169 4.327 4.340 0.260 0.000 0.202 37 Q C 2.013 178.129 176.000 0.193 0.000 0.970 37 Q CA 1.167 57.029 55.803 0.097 0.000 0.855 37 Q CB -0.498 28.294 28.738 0.089 0.000 0.911 37 Q HN 0.882 nan 8.270 nan 0.000 0.438 38 W N 0.109 121.451 121.300 0.072 0.000 2.379 38 W HA -0.227 4.586 4.660 0.255 0.000 0.307 38 W C 1.820 178.458 176.519 0.199 0.000 1.200 38 W CA 0.869 58.285 57.345 0.118 0.000 1.297 38 W CB -0.353 29.152 29.460 0.076 0.000 1.140 38 W HN 0.132 nan 8.180 nan 0.000 0.507 39 F N 1.523 121.539 119.950 0.110 0.000 2.102 39 F HA -0.193 4.488 4.527 0.256 0.000 0.298 39 F C 2.152 177.898 175.800 -0.091 0.000 1.105 39 F CA 1.937 59.934 58.000 -0.006 0.000 1.239 39 F CB -0.894 38.137 39.000 0.052 0.000 0.991 39 F HN -0.273 nan 8.300 nan 0.000 0.474 40 L N -0.020 121.131 121.223 -0.119 0.000 2.456 40 L HA -0.071 4.425 4.340 0.260 0.000 0.224 40 L C 2.271 178.969 176.870 -0.286 0.000 1.148 40 L CA 0.718 55.398 54.840 -0.267 0.000 0.825 40 L CB -0.860 41.074 42.059 -0.208 0.000 0.937 40 L HN 0.281 nan 8.230 nan 0.000 0.450 41 A N -0.449 122.214 122.820 -0.262 0.000 2.251 41 A HA 0.370 4.846 4.320 0.260 0.000 0.209 41 A C 1.529 178.796 177.584 -0.528 0.000 1.187 41 A CA 0.643 52.508 52.037 -0.286 0.000 0.823 41 A CB -0.172 18.739 19.000 -0.148 0.000 0.846 41 A HN 0.458 nan 8.150 nan 0.000 0.486 42 G N -0.713 107.709 108.800 -0.630 0.000 2.141 42 G HA2 -0.125 3.991 3.960 0.260 0.000 0.195 42 G HA3 -0.125 3.991 3.960 0.260 0.000 0.195 42 G C -0.255 174.129 174.900 -0.861 0.000 1.012 42 G CA -0.013 44.672 45.100 -0.692 0.000 0.696 42 G HN 0.631 nan 8.290 nan 0.000 0.508 43 H N -0.521 118.226 119.070 -0.539 0.000 2.731 43 H HA 0.483 5.194 4.556 0.259 0.000 0.368 43 H C -2.490 172.763 175.328 -0.125 0.000 1.168 43 H CA -1.805 53.967 56.048 -0.460 0.000 1.181 43 H CB 1.924 31.031 29.762 -1.092 0.000 1.743 43 H HN 0.060 nan 8.280 nan 0.000 0.547 44 P HA -0.028 nan 4.420 nan 0.000 0.271 44 P C -0.127 177.423 177.300 0.417 0.000 1.218 44 P CA -0.546 62.737 63.100 0.306 0.000 0.780 44 P CB 0.620 32.454 31.700 0.223 0.000 0.901 45 L N 3.733 125.195 121.223 0.398 0.000 2.500 45 L HA 0.176 4.672 4.340 0.260 0.000 0.272 45 L C -0.289 176.701 176.870 0.200 0.000 1.149 45 L CA 1.348 56.333 54.840 0.241 0.000 0.897 45 L CB -0.646 41.362 42.059 -0.086 0.000 1.178 45 L HN 0.331 nan 8.230 nan 0.000 0.473 46 T N 4.025 118.723 114.554 0.240 0.000 2.824 46 T HA 0.365 4.871 4.350 0.260 0.000 0.282 46 T C -0.224 174.531 174.700 0.092 0.000 0.993 46 T CA -0.671 61.528 62.100 0.164 0.000 0.967 46 T CB 0.904 69.882 68.868 0.185 0.000 0.960 46 T HN 0.488 nan 8.240 nan 0.000 0.441 47 N N 2.317 121.051 118.700 0.056 0.000 2.475 47 N HA 0.396 5.292 4.740 0.260 0.000 0.267 47 N C -0.659 174.848 175.510 -0.006 0.000 1.169 47 N CA 0.045 53.107 53.050 0.020 0.000 0.947 47 N CB 0.284 38.783 38.487 0.021 0.000 1.061 47 N HN 0.453 nan 8.380 nan 0.000 0.466 48 L N 0.167 121.362 121.223 -0.046 0.000 2.313 48 L HA 0.497 4.993 4.340 0.260 0.000 0.268 48 L C 0.434 177.233 176.870 -0.120 0.000 1.010 48 L CA -1.039 53.755 54.840 -0.078 0.000 0.814 48 L CB 1.621 43.613 42.059 -0.112 0.000 1.304 48 L HN 0.372 nan 8.230 nan 0.000 0.441 49 S N -0.117 115.519 115.700 -0.108 0.000 2.416 49 S HA 0.138 4.764 4.470 0.260 0.000 0.287 49 S C 0.600 175.021 174.600 -0.299 0.000 1.139 49 S CA -0.493 57.610 58.200 -0.163 0.000 1.058 49 S CB 0.601 63.765 63.200 -0.059 0.000 0.967 49 S HN 0.611 nan 8.310 nan 0.000 0.495 50 E N 3.095 123.037 120.200 -0.432 0.000 2.107 50 E HA -0.093 4.413 4.350 0.260 0.000 0.191 50 E C 1.866 178.198 176.600 -0.447 0.000 0.982 50 E CA 0.754 56.798 56.400 -0.593 0.000 0.809 50 E CB -0.118 28.939 29.700 -1.071 0.000 0.756 50 E HN 0.657 nan 8.360 nan 0.000 0.459 51 Q N 0.340 119.925 119.800 -0.357 0.000 2.181 51 Q HA -0.145 4.351 4.340 0.260 0.000 0.205 51 Q C 2.009 177.557 176.000 -0.753 0.000 0.980 51 Q CA 1.518 57.029 55.803 -0.487 0.000 0.862 51 Q CB -0.241 28.160 28.738 -0.561 0.000 0.905 51 Q HN 0.406 nan 8.270 nan 0.000 0.429 52 M N -0.956 118.179 119.600 -0.775 0.000 2.082 52 M HA -0.230 4.406 4.480 0.260 0.000 0.258 52 M C 1.541 177.649 176.300 -0.320 0.000 1.069 52 M CA 1.646 56.692 55.300 -0.423 0.000 1.102 52 M CB -0.100 32.454 32.600 -0.076 0.000 1.336 52 M HN 0.351 nan 8.290 nan 0.000 0.404 53 L N -0.698 120.306 121.223 -0.365 0.000 2.044 53 L HA -0.159 4.337 4.340 0.260 0.000 0.205 53 L C 2.415 179.130 176.870 -0.257 0.000 1.075 53 L CA 0.782 55.390 54.840 -0.388 0.000 0.747 53 L CB -0.732 41.061 42.059 -0.444 0.000 0.903 53 L HN 0.176 nan 8.230 nan 0.000 0.435 54 V N -0.776 118.972 119.914 -0.275 0.000 2.332 54 V HA -0.290 3.986 4.120 0.260 0.000 0.248 54 V C 2.509 178.572 176.094 -0.052 0.000 1.055 54 V CA 2.195 64.455 62.300 -0.066 0.000 1.038 54 V CB -0.395 31.367 31.823 -0.102 0.000 0.651 54 V HN 0.366 nan 8.190 nan 0.000 0.450 55 S N -1.772 113.847 115.700 -0.136 0.000 2.406 55 S HA -0.093 4.533 4.470 0.260 0.000 0.224 55 S C 1.750 176.315 174.600 -0.057 0.000 1.030 55 S CA 1.359 59.521 58.200 -0.063 0.000 0.958 55 S CB -0.086 63.113 63.200 -0.002 0.000 0.811 55 S HN 0.673 nan 8.310 nan 0.000 0.489 56 c N 0.865 119.377 118.600 -0.147 0.000 2.791 56 c HA 0.254 4.980 4.570 0.260 0.000 0.288 56 c C 0.786 174.557 174.090 -0.532 0.000 1.271 56 c CA -0.958 55.286 56.329 -0.142 0.000 1.726 56 c CB -0.684 41.887 42.510 0.101 0.000 2.145 56 c HN 0.441 nan 8.230 nan 0.000 0.572 57 D N 1.531 121.370 120.400 -0.935 0.000 2.374 57 D HA 0.119 4.915 4.640 0.260 0.000 0.240 57 D C 0.723 176.698 176.300 -0.541 0.000 1.229 57 D CA 0.350 53.559 54.000 -1.318 0.000 0.895 57 D CB 0.522 40.718 40.800 -1.007 0.000 1.046 57 D HN 0.074 nan 8.370 nan 0.000 0.498 58 K N 0.981 121.176 120.400 -0.342 0.000 2.487 58 K HA 0.019 4.495 4.320 0.260 0.000 0.192 58 K C 1.650 178.186 176.600 -0.106 0.000 1.027 58 K CA 0.546 56.754 56.287 -0.132 0.000 1.054 58 K CB 0.255 32.753 32.500 -0.004 0.000 0.824 58 K HN 0.475 nan 8.250 nan 0.000 0.510 59 T N -2.473 112.009 114.554 -0.120 0.000 3.107 59 T HA 0.119 4.626 4.350 0.260 0.000 0.249 59 T C 0.371 174.938 174.700 -0.221 0.000 1.096 59 T CA -0.078 61.967 62.100 -0.093 0.000 1.012 59 T CB 0.208 69.087 68.868 0.017 0.000 0.977 59 T HN -0.161 nan 8.240 nan 0.000 0.527 60 D N 0.648 120.836 120.400 -0.354 0.000 2.654 60 D HA 0.467 5.263 4.640 0.260 0.000 0.255 60 D C -0.437 175.598 176.300 -0.442 0.000 1.101 60 D CA -0.691 52.962 54.000 -0.579 0.000 1.116 60 D CB 2.112 42.206 40.800 -1.176 0.000 1.348 60 D HN 0.040 nan 8.370 nan 0.000 0.609 61 S N -0.185 115.219 115.700 -0.494 0.000 2.525 61 S HA 0.426 5.052 4.470 0.260 0.000 0.242 61 S C 0.865 175.401 174.600 -0.108 0.000 1.164 61 S CA -0.106 57.944 58.200 -0.249 0.000 1.154 61 S CB 0.515 63.586 63.200 -0.215 0.000 0.875 61 S HN 0.747 nan 8.310 nan 0.000 0.482 62 G N 1.553 110.368 108.800 0.026 0.000 2.685 62 G HA2 -0.405 3.711 3.960 0.260 0.000 0.329 62 G HA3 -0.405 3.711 3.960 0.260 0.000 0.329 62 G C 1.055 176.128 174.900 0.289 0.000 1.271 62 G CA 0.703 45.935 45.100 0.220 0.000 1.003 62 G HN 0.575 nan 8.290 nan 0.000 0.549 63 c N 1.148 119.837 118.600 0.149 0.000 2.539 63 c HA 0.404 5.130 4.570 0.260 0.000 0.271 63 c C 2.765 176.917 174.090 0.102 0.000 1.412 63 c CA 1.108 57.520 56.329 0.138 0.000 1.729 63 c CB -1.085 41.467 42.510 0.069 0.000 1.739 63 c HN 0.555 nan 8.230 nan 0.000 0.570 64 S N 0.032 115.766 115.700 0.056 0.000 2.577 64 S HA 0.441 5.068 4.470 0.260 0.000 0.219 64 S C 0.896 175.480 174.600 -0.026 0.000 0.962 64 S CA 0.765 58.968 58.200 0.005 0.000 0.921 64 S CB 0.007 63.186 63.200 -0.035 0.000 0.789 64 S HN 0.894 nan 8.310 nan 0.000 0.497 65 G N -0.357 108.448 108.800 0.008 0.000 2.525 65 G HA2 0.392 4.509 3.960 0.260 0.000 0.685 65 G HA3 0.392 4.509 3.960 0.260 0.000 0.685 65 G C -0.378 174.086 174.900 -0.726 0.000 1.290 65 G CA -0.551 44.471 45.100 -0.129 0.000 0.915 65 G HN 0.822 nan 8.290 nan 0.000 0.548 66 G N -1.760 106.493 108.800 -0.912 0.000 0.000 66 G HA2 0.687 4.803 3.960 0.260 0.000 0.000 66 G HA3 0.687 4.803 3.960 0.260 0.000 0.000 66 G C -1.727 172.865 174.900 -0.514 0.000 0.000 66 G CA -0.244 44.144 45.100 -1.187 0.000 0.000 66 G HN 1.401 nan 8.290 nan 0.000 0.000 67 L N 0.349 121.331 121.223 -0.402 0.000 2.436 67 L HA 0.358 4.854 4.340 0.260 0.000 0.268 67 L C 0.977 177.769 176.870 -0.130 0.000 0.974 67 L CA -0.936 53.797 54.840 -0.178 0.000 0.826 67 L CB 2.243 44.192 42.059 -0.184 0.000 1.291 67 L HN 0.560 nan 8.230 nan 0.000 0.406 68 M N 1.065 120.572 119.600 -0.157 0.000 2.149 68 M HA -0.121 4.515 4.480 0.260 0.000 0.261 68 M C 1.700 177.583 176.300 -0.695 0.000 1.064 68 M CA 1.683 56.711 55.300 -0.452 0.000 1.102 68 M CB -0.525 31.802 32.600 -0.456 0.000 1.369 68 M HN 0.550 nan 8.290 nan 0.000 0.408 69 N N 0.244 118.737 118.700 -0.345 0.000 2.244 69 N HA -0.102 4.794 4.740 0.260 0.000 0.183 69 N C 1.300 176.653 175.510 -0.262 0.000 1.016 69 N CA 0.988 53.864 53.050 -0.289 0.000 0.866 69 N CB -0.535 37.910 38.487 -0.070 0.000 0.980 69 N HN 0.402 nan 8.380 nan 0.000 0.430 70 N N 1.017 119.606 118.700 -0.185 0.000 2.216 70 N HA 0.020 4.916 4.740 0.260 0.000 0.183 70 N C 1.672 177.157 175.510 -0.041 0.000 1.017 70 N CA 0.925 53.913 53.050 -0.102 0.000 0.861 70 N CB -0.416 37.988 38.487 -0.137 0.000 0.986 70 N HN 0.190 nan 8.380 nan 0.000 0.428 71 A N 0.719 123.485 122.820 -0.090 0.000 1.877 71 A HA -0.106 4.370 4.320 0.260 0.000 0.216 71 A C 1.827 179.466 177.584 0.092 0.000 1.186 71 A CA 1.095 53.154 52.037 0.037 0.000 0.620 71 A CB -0.861 18.138 19.000 -0.001 0.000 0.822 71 A HN 0.144 nan 8.150 nan 0.000 0.443 72 F N 0.364 120.311 119.950 -0.005 0.000 2.134 72 F HA -0.098 4.295 4.527 -0.224 0.000 0.299 72 F C 2.486 178.276 175.800 -0.016 0.000 1.097 72 F CA 1.272 59.242 58.000 -0.050 0.000 1.264 72 F CB -0.706 38.168 39.000 -0.211 0.000 1.001 72 F HN 0.210 nan 8.300 nan 0.000 0.479 73 E N -1.166 119.113 120.200 0.132 0.000 2.208 73 E HA -0.215 4.291 4.350 0.260 0.000 0.193 73 E C 2.077 178.752 176.600 0.125 0.000 0.988 73 E CA 0.721 57.195 56.400 0.123 0.000 0.828 73 E CB -0.687 29.070 29.700 0.095 0.000 0.763 73 E HN 0.614 nan 8.360 nan 0.000 0.478 74 W N 1.427 122.733 121.300 0.010 0.000 2.381 74 W HA -0.104 4.698 4.660 0.236 0.000 0.301 74 W C 1.897 178.421 176.519 0.008 0.000 1.205 74 W CA 1.212 58.561 57.345 0.007 0.000 1.285 74 W CB -0.323 29.139 29.460 0.004 0.000 1.133 74 W HN -0.073 nan 8.180 nan 0.000 0.521 75 I N -0.009 120.617 120.570 0.093 0.000 2.163 75 I HA -0.360 3.966 4.170 0.260 0.000 0.243 75 I C 2.156 178.138 176.117 -0.225 0.000 1.085 75 I CA 1.680 62.908 61.300 -0.121 0.000 1.347 75 I CB -1.058 36.997 38.000 0.091 0.000 1.044 75 I HN -0.143 nan 8.210 nan 0.000 0.408 76 V N -0.245 119.614 119.914 -0.091 0.000 2.283 76 V HA -0.195 4.081 4.120 0.260 0.000 0.243 76 V C 1.654 177.670 176.094 -0.131 0.000 1.039 76 V CA 1.349 63.601 62.300 -0.081 0.000 1.016 76 V CB -0.603 31.224 31.823 0.007 0.000 0.650 76 V HN 0.420 nan 8.190 nan 0.000 0.449 77 Q N 0.731 120.454 119.800 -0.129 0.000 2.283 77 Q HA 0.135 4.631 4.340 0.260 0.000 0.223 77 Q C 1.276 177.147 176.000 -0.215 0.000 0.918 77 Q CA 0.744 56.472 55.803 -0.126 0.000 0.952 77 Q CB -0.235 28.468 28.738 -0.059 0.000 1.030 77 Q HN 0.662 nan 8.270 nan 0.000 0.452 78 G N -1.061 107.647 108.800 -0.155 0.000 3.274 78 G HA2 0.352 4.468 3.960 0.260 0.000 0.250 78 G HA3 0.352 4.468 3.960 0.260 0.000 0.250 78 G C 0.274 175.080 174.900 -0.156 0.000 1.024 78 G CA 0.212 45.240 45.100 -0.121 0.000 0.840 78 G HN 0.348 nan 8.290 nan 0.000 0.522 79 A N 0.414 123.113 122.820 -0.202 0.000 2.401 79 A HA 0.652 5.128 4.320 0.260 0.000 0.259 79 A C -0.598 176.777 177.584 -0.348 0.000 1.103 79 A CA -0.091 51.796 52.037 -0.250 0.000 0.789 79 A CB 1.088 19.957 19.000 -0.219 0.000 1.035 79 A HN 0.382 nan 8.150 nan 0.000 0.491 80 V N 3.632 123.337 119.914 -0.350 0.000 2.483 80 V HA 0.306 4.582 4.120 0.260 0.000 0.297 80 V C -1.086 174.843 176.094 -0.275 0.000 1.027 80 V CA -0.561 61.533 62.300 -0.342 0.000 0.855 80 V CB 0.890 32.558 31.823 -0.259 0.000 0.995 80 V HN 0.770 nan 8.190 nan 0.000 0.424 81 Y N 1.864 122.143 120.300 -0.035 0.000 2.300 81 Y HA 0.442 5.153 4.550 0.268 0.000 0.328 81 Y C 1.438 177.312 175.900 -0.043 0.000 1.270 81 Y CA -0.866 57.227 58.100 -0.011 0.000 1.352 81 Y CB 0.408 38.907 38.460 0.064 0.000 1.286 81 Y HN 0.755 nan 8.280 nan 0.000 0.536 82 T N -2.373 112.282 114.554 0.169 0.000 2.898 82 T HA 0.075 4.581 4.350 0.260 0.000 0.301 82 T C 1.026 175.782 174.700 0.092 0.000 1.049 82 T CA -0.512 61.637 62.100 0.082 0.000 1.095 82 T CB 0.924 69.837 68.868 0.075 0.000 0.976 82 T HN 0.846 nan 8.240 nan 0.000 0.539 83 E N 0.673 120.901 120.200 0.045 0.000 2.150 83 E HA -0.186 4.320 4.350 0.260 0.000 0.193 83 E C 1.141 177.786 176.600 0.075 0.000 0.985 83 E CA 1.173 57.596 56.400 0.039 0.000 0.814 83 E CB -0.033 29.668 29.700 0.003 0.000 0.752 83 E HN 0.701 nan 8.360 nan 0.000 0.466 84 D N -0.084 120.359 120.400 0.072 0.000 2.178 84 D HA -0.128 4.668 4.640 0.260 0.000 0.201 84 D C 2.058 178.410 176.300 0.086 0.000 0.980 84 D CA 1.488 55.532 54.000 0.074 0.000 0.842 84 D CB -0.153 40.684 40.800 0.062 0.000 0.948 84 D HN 0.224 nan 8.370 nan 0.000 0.472 85 S N -1.263 114.497 115.700 0.099 0.000 2.501 85 S HA -0.078 4.549 4.470 0.260 0.000 0.220 85 S C 0.526 175.226 174.600 0.167 0.000 0.997 85 S CA -0.085 58.181 58.200 0.110 0.000 0.919 85 S CB 0.099 63.356 63.200 0.095 0.000 0.778 85 S HN 0.137 nan 8.310 nan 0.000 0.523 86 Y N 2.469 122.754 120.300 -0.026 0.000 2.544 86 Y HA 0.529 5.237 4.550 0.263 0.000 0.347 86 Y C -3.181 172.694 175.900 -0.041 0.000 1.089 86 Y CA -3.474 54.547 58.100 -0.133 0.000 1.230 86 Y CB 0.699 38.909 38.460 -0.417 0.000 1.101 86 Y HN 0.090 nan 8.280 nan 0.000 0.641 87 P HA 0.054 nan 4.420 nan 0.000 0.272 87 P C -0.018 177.377 177.300 0.158 0.000 1.240 87 P CA 0.181 63.377 63.100 0.159 0.000 0.791 87 P CB 1.179 32.961 31.700 0.136 0.000 0.978 88 Y N 1.396 121.695 120.300 -0.002 0.000 2.414 88 Y HA 0.015 4.720 4.550 0.259 0.000 0.421 88 Y C 1.556 177.471 175.900 0.025 0.000 1.365 88 Y CA 0.960 59.050 58.100 -0.016 0.000 1.949 88 Y CB 0.226 38.707 38.460 0.034 0.000 1.747 88 Y HN 0.537 nan 8.280 nan 0.000 0.649 89 E N -1.763 118.420 120.200 -0.028 0.000 4.316 89 E HA -0.146 4.360 4.350 0.260 0.000 0.408 89 E C 0.720 177.308 176.600 -0.020 0.000 0.555 89 E CA 1.018 57.406 56.400 -0.019 0.000 1.486 89 E CB -1.838 27.848 29.700 -0.023 0.000 1.914 89 E HN 1.144 nan 8.360 nan 0.000 0.337 90 G N 0.930 109.716 108.800 -0.024 0.000 2.192 90 G HA2 -0.195 3.921 3.960 0.260 0.000 0.193 90 G HA3 -0.195 3.921 3.960 0.260 0.000 0.193 90 G C 0.273 175.163 174.900 -0.016 0.000 0.999 90 G CA 0.184 45.277 45.100 -0.011 0.000 0.659 90 G HN 0.465 nan 8.290 nan 0.000 0.503 91 I N -0.996 119.552 120.570 -0.037 0.000 2.740 91 I HA 0.861 5.187 4.170 0.260 0.000 0.303 91 I C 0.017 176.099 176.117 -0.058 0.000 1.044 91 I CA -0.948 60.331 61.300 -0.034 0.000 1.064 91 I CB 2.459 40.441 38.000 -0.029 0.000 1.249 91 I HN 0.207 nan 8.210 nan 0.000 0.433 92 S N 3.041 118.717 115.700 -0.040 0.000 2.498 92 S HA 0.611 5.237 4.470 0.260 0.000 0.324 92 S C -2.382 172.201 174.600 -0.028 0.000 1.071 92 S CA -1.212 56.957 58.200 -0.052 0.000 1.113 92 S CB 0.422 63.604 63.200 -0.031 0.000 0.976 92 S HN 0.549 nan 8.310 nan 0.000 0.462 93 P HA 0.208 nan 4.420 nan 0.000 0.269 93 P C -2.487 174.833 177.300 0.035 0.000 1.211 93 P CA -0.763 62.342 63.100 0.008 0.000 0.781 93 P CB -0.602 31.109 31.700 0.019 0.000 0.877 94 P HA -0.057 nan 4.420 nan 0.000 0.266 94 P C -0.146 177.219 177.300 0.108 0.000 1.193 94 P CA -0.154 62.981 63.100 0.058 0.000 0.770 94 P CB 0.189 31.915 31.700 0.044 0.000 0.836 95 c N 3.492 122.166 118.600 0.122 0.000 2.648 95 c HA 0.309 5.035 4.570 0.260 0.000 0.419 95 c C 0.715 174.914 174.090 0.182 0.000 1.352 95 c CA 0.432 56.882 56.329 0.202 0.000 1.816 95 c CB -1.351 41.270 42.510 0.186 0.000 2.598 95 c HN 0.712 nan 8.230 nan 0.000 0.598 96 T N 3.037 117.723 114.554 0.220 0.000 2.770 96 T HA 0.420 4.926 4.350 0.260 0.000 0.283 96 T C 0.860 175.658 174.700 0.164 0.000 0.988 96 T CA 0.027 62.183 62.100 0.094 0.000 0.957 96 T CB 1.175 70.014 68.868 -0.047 0.000 0.930 96 T HN 0.889 nan 8.240 nan 0.000 0.443 97 T N 1.165 115.783 114.554 0.107 0.000 3.107 97 T HA 0.317 4.823 4.350 0.260 0.000 0.249 97 T C 0.835 175.553 174.700 0.028 0.000 1.096 97 T CA 0.133 62.329 62.100 0.161 0.000 1.012 97 T CB -0.355 68.603 68.868 0.150 0.000 0.977 97 T HN 0.837 nan 8.240 nan 0.000 0.527 98 S N -1.069 114.515 115.700 -0.193 0.000 2.720 98 S HA 0.654 5.280 4.470 0.260 0.000 0.287 98 S C 0.754 174.935 174.600 -0.697 0.000 1.168 98 S CA -0.194 57.814 58.200 -0.320 0.000 0.832 98 S CB 1.176 64.268 63.200 -0.180 0.000 1.166 98 S HN 1.089 nan 8.310 nan 0.000 0.493 99 G N 0.476 108.950 108.800 -0.544 0.000 2.143 99 G HA2 -0.105 4.011 3.960 0.260 0.000 0.249 99 G HA3 -0.105 4.011 3.960 0.260 0.000 0.249 99 G C -0.151 174.353 174.900 -0.660 0.000 0.981 99 G CA 0.478 45.245 45.100 -0.556 0.000 0.665 99 G HN 1.006 nan 8.290 nan 0.000 0.528 100 H N -0.399 118.444 119.070 -0.378 0.000 2.771 100 H HA 0.723 5.436 4.556 0.262 0.000 0.367 100 H C -0.261 174.912 175.328 -0.258 0.000 1.172 100 H CA 0.065 55.838 56.048 -0.460 0.000 1.186 100 H CB 1.617 30.727 29.762 -1.087 0.000 1.790 100 H HN 0.122 nan 8.280 nan 0.000 0.556 101 T N 1.374 115.947 114.554 0.031 0.000 2.829 101 T HA 0.263 4.769 4.350 0.260 0.000 0.280 101 T C 0.148 174.979 174.700 0.217 0.000 0.999 101 T CA -0.726 61.432 62.100 0.096 0.000 0.983 101 T CB 1.539 70.448 68.868 0.069 0.000 0.968 101 T HN 0.195 nan 8.240 nan 0.000 0.446 102 V N 3.358 123.388 119.914 0.193 0.000 2.439 102 V HA 0.467 4.743 4.120 0.260 0.000 0.271 102 V C 1.100 177.199 176.094 0.008 0.000 1.040 102 V CA -0.173 62.206 62.300 0.131 0.000 1.002 102 V CB 0.398 32.257 31.823 0.060 0.000 1.000 102 V HN 1.042 nan 8.190 nan 0.000 0.477 106 T N -1.027 113.045 114.554 -0.802 0.000 2.903 106 T HA 0.802 5.308 4.350 0.260 0.000 0.299 106 T C -0.366 174.299 174.700 -0.058 0.000 1.093 106 T CA 0.011 61.956 62.100 -0.258 0.000 1.002 106 T CB 1.179 69.993 68.868 -0.090 0.000 1.127 106 T HN 1.986 nan 8.240 nan 0.000 0.488 107 I N -1.173 119.379 120.570 -0.030 0.000 3.042 107 I HA 0.743 5.069 4.170 0.260 0.000 0.310 107 I C 0.634 176.763 176.117 0.020 0.000 1.117 107 I CA -1.135 60.181 61.300 0.025 0.000 1.003 107 I CB 2.491 40.492 38.000 0.000 0.000 1.228 107 I HN 0.796 nan 8.210 nan 0.000 0.443 108 T N -0.713 113.860 114.554 0.033 0.000 2.990 108 T HA 0.678 5.184 4.350 0.260 0.000 0.250 108 T C 0.651 175.371 174.700 0.034 0.000 1.041 108 T CA 0.253 62.370 62.100 0.028 0.000 1.010 108 T CB 0.295 69.182 68.868 0.032 0.000 1.003 108 T HN 1.276 nan 8.240 nan 0.000 0.499 109 G N 0.791 109.615 108.800 0.041 0.000 2.356 109 G HA2 0.490 4.606 3.960 0.260 0.000 0.281 109 G HA3 0.490 4.606 3.960 0.260 0.000 0.281 109 G C -1.860 173.094 174.900 0.090 0.000 1.246 109 G CA -0.374 44.776 45.100 0.084 0.000 0.889 109 G HN 0.848 nan 8.290 nan 0.000 0.486 110 H N -1.802 117.238 119.070 -0.051 0.000 3.014 110 H HA 0.720 5.556 4.556 0.467 0.000 0.337 110 H C -1.326 173.976 175.328 -0.043 0.000 1.320 110 H CA -0.420 55.555 56.048 -0.121 0.000 1.128 110 H CB 1.216 30.896 29.762 -0.136 0.000 1.862 110 H HN 1.385 nan 8.280 nan 0.000 0.536 111 V N -0.962 118.832 119.914 -0.200 0.000 2.769 111 V HA 0.605 4.881 4.120 0.260 0.000 0.312 111 V C -0.243 175.760 176.094 -0.152 0.000 1.061 111 V CA -0.977 61.191 62.300 -0.220 0.000 0.931 111 V CB 2.055 33.814 31.823 -0.108 0.000 1.010 111 V HN 0.809 nan 8.190 nan 0.000 0.433 112 E N 3.484 123.602 120.200 -0.138 0.000 2.133 112 E HA 0.573 5.079 4.350 0.260 0.000 0.274 112 E C -0.939 175.575 176.600 -0.143 0.000 0.930 112 E CA -0.570 55.783 56.400 -0.079 0.000 0.770 112 E CB 2.019 31.711 29.700 -0.013 0.000 1.104 112 E HN 0.615 nan 8.360 nan 0.000 0.403 113 L N 4.026 125.127 121.223 -0.202 0.000 2.418 113 L HA 0.377 4.873 4.340 0.260 0.000 0.265 113 L C -1.928 174.875 176.870 -0.113 0.000 1.143 113 L CA -2.092 52.609 54.840 -0.231 0.000 0.809 113 L CB -0.030 41.817 42.059 -0.354 0.000 1.124 113 L HN 0.278 nan 8.230 nan 0.000 0.456 114 P HA 0.032 nan 4.420 nan 0.000 0.269 114 P C -1.020 176.270 177.300 -0.016 0.000 1.215 114 P CA -0.196 62.890 63.100 -0.025 0.000 0.780 114 P CB 0.320 32.022 31.700 0.002 0.000 0.898 115 Q N 1.544 121.342 119.800 -0.004 0.000 3.027 115 Q HA 0.198 4.694 4.340 0.260 0.000 0.260 115 Q C -0.504 175.512 176.000 0.026 0.000 1.379 115 Q CA 0.260 56.066 55.803 0.005 0.000 1.038 115 Q CB -0.111 28.629 28.738 0.003 0.000 1.578 115 Q HN 0.329 nan 8.270 nan 0.000 0.571 116 D N 0.403 120.828 120.400 0.041 0.000 2.861 116 D HA 0.043 4.839 4.640 0.260 0.000 0.216 116 D C -0.001 176.363 176.300 0.106 0.000 1.323 116 D CA -0.207 53.831 54.000 0.064 0.000 0.917 116 D CB 1.301 42.130 40.800 0.050 0.000 1.582 116 D HN 0.203 nan 8.370 nan 0.000 0.576 117 E N 1.625 121.917 120.200 0.153 0.000 2.150 117 E HA -0.123 4.383 4.350 0.260 0.000 0.193 117 E C 1.766 178.491 176.600 0.209 0.000 0.985 117 E CA 1.151 57.723 56.400 0.287 0.000 0.814 117 E CB 0.269 30.178 29.700 0.348 0.000 0.752 117 E HN 0.527 nan 8.360 nan 0.000 0.466 118 A N 1.112 123.981 122.820 0.082 0.000 1.898 118 A HA -0.221 4.256 4.320 0.260 0.000 0.216 118 A C 2.031 179.647 177.584 0.054 0.000 1.181 118 A CA 1.173 53.216 52.037 0.010 0.000 0.620 118 A CB -0.302 18.697 19.000 -0.002 0.000 0.819 118 A HN 0.157 nan 8.150 nan 0.000 0.442 119 Q N -0.570 119.282 119.800 0.087 0.000 2.119 119 Q HA -0.065 4.431 4.340 0.260 0.000 0.201 119 Q C 2.008 178.108 176.000 0.167 0.000 0.972 119 Q CA 1.395 57.264 55.803 0.110 0.000 0.847 119 Q CB -0.279 28.509 28.738 0.084 0.000 0.903 119 Q HN 0.737 nan 8.270 nan 0.000 0.433 120 I N 0.587 121.264 120.570 0.178 0.000 2.315 120 I HA -0.236 4.090 4.170 0.260 0.000 0.248 120 I C 2.389 178.729 176.117 0.373 0.000 1.117 120 I CA 0.829 62.262 61.300 0.222 0.000 1.404 120 I CB -0.344 37.743 38.000 0.145 0.000 1.071 120 I HN 0.135 nan 8.210 nan 0.000 0.419 121 A N 0.777 123.804 122.820 0.345 0.000 1.933 121 A HA -0.127 4.349 4.320 0.260 0.000 0.218 121 A C 2.539 180.233 177.584 0.183 0.000 1.175 121 A CA 1.743 53.860 52.037 0.133 0.000 0.628 121 A CB -0.696 17.970 19.000 -0.557 0.000 0.814 121 A HN 0.422 nan 8.150 nan 0.000 0.444 122 A N -1.690 121.232 122.820 0.171 0.000 1.898 122 A HA -0.142 4.334 4.320 0.260 0.000 0.216 122 A C 2.013 179.760 177.584 0.273 0.000 1.181 122 A CA 1.406 53.556 52.037 0.188 0.000 0.620 122 A CB -0.831 18.255 19.000 0.142 0.000 0.819 122 A HN 0.818 nan 8.150 nan 0.000 0.442 123 W N 0.154 121.538 121.300 0.140 0.000 2.381 123 W HA -0.078 4.761 4.660 0.300 0.000 0.301 123 W C 1.892 178.534 176.519 0.204 0.000 1.205 123 W CA 1.532 58.960 57.345 0.139 0.000 1.285 123 W CB -0.134 29.389 29.460 0.105 0.000 1.133 123 W HN 0.303 nan 8.180 nan 0.000 0.521 124 L N 0.982 122.606 121.223 0.668 0.000 2.083 124 L HA -0.128 4.368 4.340 0.260 0.000 0.209 124 L C 2.481 179.740 176.870 0.648 0.000 1.083 124 L CA 2.161 57.401 54.840 0.666 0.000 0.752 124 L CB -0.878 41.599 42.059 0.697 0.000 0.899 124 L HN 0.043 nan 8.230 nan 0.000 0.433 125 A N -1.102 122.039 122.820 0.535 0.000 1.978 125 A HA -0.160 4.316 4.320 0.260 0.000 0.220 125 A C 2.112 179.902 177.584 0.344 0.000 1.170 125 A CA 2.245 54.524 52.037 0.404 0.000 0.636 125 A CB -0.679 18.514 19.000 0.322 0.000 0.810 125 A HN 0.364 nan 8.150 nan 0.000 0.448 126 V N -0.658 119.392 119.914 0.227 0.000 2.690 126 V HA -0.069 4.207 4.120 0.260 0.000 0.240 126 V C 1.667 177.761 176.094 -0.000 0.000 1.078 126 V CA 1.682 64.043 62.300 0.102 0.000 1.102 126 V CB -0.672 31.123 31.823 -0.046 0.000 0.800 126 V HN 0.608 nan 8.190 nan 0.000 0.479 127 N N -0.037 118.479 118.700 -0.307 0.000 2.353 127 N HA 0.397 5.293 4.740 0.260 0.000 0.185 127 N C 0.687 175.947 175.510 -0.416 0.000 1.098 127 N CA 0.713 53.409 53.050 -0.589 0.000 0.872 127 N CB 0.708 38.255 38.487 -1.566 0.000 0.970 127 N HN 0.552 nan 8.380 nan 0.000 0.467 128 G N 0.468 109.133 108.800 -0.225 0.000 2.549 128 G HA2 -0.164 3.952 3.960 0.260 0.000 0.404 128 G HA3 -0.164 3.952 3.960 0.260 0.000 0.404 128 G C -2.893 171.949 174.900 -0.098 0.000 1.292 128 G CA -1.273 43.436 45.100 -0.652 0.000 0.935 128 G HN -0.116 nan 8.290 nan 0.000 0.512 129 P HA 0.384 nan 4.420 nan 0.000 0.265 129 P C -0.083 177.321 177.300 0.173 0.000 1.187 129 P CA -0.154 63.005 63.100 0.099 0.000 0.766 129 P CB 0.945 32.683 31.700 0.062 0.000 0.820 130 V N 2.677 122.691 119.914 0.166 0.000 2.555 130 V HA 0.582 4.858 4.120 0.260 0.000 0.302 130 V C 0.272 176.391 176.094 0.042 0.000 1.038 130 V CA -0.994 61.353 62.300 0.079 0.000 0.887 130 V CB 1.664 33.496 31.823 0.015 0.000 0.991 130 V HN 0.594 nan 8.190 nan 0.000 0.434 131 A N 4.602 127.457 122.820 0.058 0.000 2.409 131 A HA 0.707 5.183 4.320 0.260 0.000 0.267 131 A C -0.174 177.401 177.584 -0.015 0.000 1.127 131 A CA -0.187 51.882 52.037 0.054 0.000 0.795 131 A CB 0.363 19.460 19.000 0.161 0.000 1.061 131 A HN 1.381 nan 8.150 nan 0.000 0.502 132 V N -0.792 119.086 119.914 -0.060 0.000 3.040 132 V HA 0.955 5.231 4.120 0.260 0.000 0.312 132 V C 0.032 176.064 176.094 -0.104 0.000 1.115 132 V CA -0.557 61.687 62.300 -0.093 0.000 0.998 132 V CB 1.360 33.098 31.823 -0.142 0.000 1.042 132 V HN 1.566 nan 8.190 nan 0.000 0.433 133 A N 1.882 124.642 122.820 -0.100 0.000 2.324 133 A HA 0.993 5.469 4.320 0.260 0.000 0.330 133 A C -0.266 177.254 177.584 -0.108 0.000 1.165 133 A CA -0.163 51.807 52.037 -0.111 0.000 0.813 133 A CB 1.510 20.458 19.000 -0.086 0.000 1.197 133 A HN 2.287 nan 8.150 nan 0.000 0.484 134 V N -1.012 118.815 119.914 -0.144 0.000 3.160 134 V HA 0.653 4.929 4.120 0.260 0.000 0.310 134 V C -0.905 175.066 176.094 -0.205 0.000 1.181 134 V CA -0.957 61.250 62.300 -0.155 0.000 1.047 134 V CB 2.004 33.714 31.823 -0.189 0.000 1.068 134 V HN 0.764 nan 8.190 nan 0.000 0.441 135 D N 1.580 121.873 120.400 -0.179 0.000 2.380 135 D HA 0.671 5.468 4.640 0.260 0.000 0.230 135 D C 0.115 176.178 176.300 -0.395 0.000 1.154 135 D CA 0.408 54.295 54.000 -0.188 0.000 0.859 135 D CB 1.203 41.960 40.800 -0.072 0.000 1.045 135 D HN 1.093 nan 8.370 nan 0.000 0.495 140 S N -0.169 115.655 115.700 0.207 0.000 2.593 140 S HA 0.195 4.821 4.470 0.260 0.000 0.217 140 S C 0.772 175.687 174.600 0.525 0.000 0.966 140 S CA -0.026 58.362 58.200 0.314 0.000 0.914 140 S CB -0.834 62.540 63.200 0.290 0.000 0.776 140 S HN 0.589 nan 8.310 nan 0.000 0.523 141 W N 1.064 122.526 121.300 0.270 0.000 2.937 141 W HA 0.418 5.234 4.660 0.260 0.000 0.245 141 W C 1.719 178.635 176.519 0.662 0.000 1.306 141 W CA -0.625 57.004 57.345 0.473 0.000 1.470 141 W CB -0.719 29.006 29.460 0.441 0.000 1.132 141 W HN 0.372 nan 8.180 nan 0.000 0.675 142 M N -0.017 119.943 119.600 0.601 0.000 2.476 142 M HA -0.072 4.564 4.480 0.260 0.000 0.262 142 M C 1.983 178.501 176.300 0.363 0.000 1.079 142 M CA 1.496 57.055 55.300 0.432 0.000 1.104 142 M CB -0.477 32.224 32.600 0.169 0.000 1.409 142 M HN -0.015 nan 8.290 nan 0.000 0.467 143 T N -3.127 111.627 114.554 0.333 0.000 3.086 143 T HA 0.037 4.543 4.350 0.260 0.000 0.250 143 T C 0.233 175.038 174.700 0.175 0.000 1.074 143 T CA -0.363 61.861 62.100 0.207 0.000 0.988 143 T CB -0.551 68.413 68.868 0.159 0.000 0.988 143 T HN 0.262 nan 8.240 nan 0.000 0.530 144 Y N 3.631 123.998 120.300 0.112 0.000 2.587 144 Y HA 0.347 5.055 4.550 0.264 0.000 0.344 144 Y C 1.358 177.093 175.900 -0.276 0.000 1.061 144 Y CA -0.094 57.944 58.100 -0.104 0.000 1.370 144 Y CB 0.826 39.168 38.460 -0.196 0.000 1.163 144 Y HN 0.273 nan 8.280 nan 0.000 0.527 145 T N 1.542 115.652 114.554 -0.739 0.000 3.054 145 T HA 0.605 5.111 4.350 0.260 0.000 0.255 145 T C 0.612 174.810 174.700 -0.837 0.000 1.035 145 T CA 0.180 61.896 62.100 -0.640 0.000 0.941 145 T CB -0.145 68.524 68.868 -0.332 0.000 1.026 145 T HN 1.076 nan 8.240 nan 0.000 0.533 146 G N -0.758 107.192 108.800 -1.416 0.000 2.361 146 G HA2 0.488 4.604 3.960 0.260 0.000 0.331 146 G HA3 0.488 4.604 3.960 0.260 0.000 0.331 146 G C 0.002 174.583 174.900 -0.533 0.000 1.324 146 G CA -0.231 44.341 45.100 -0.880 0.000 0.984 146 G HN 1.520 nan 8.290 nan 0.000 0.586 147 G N -2.280 106.378 108.800 -0.236 0.000 2.750 147 G HA2 0.235 4.351 3.960 0.260 0.000 0.228 147 G HA3 0.235 4.351 3.960 0.260 0.000 0.228 147 G C -0.041 174.838 174.900 -0.036 0.000 1.367 147 G CA 0.314 45.338 45.100 -0.128 0.000 0.871 147 G HN 1.901 nan 8.290 nan 0.000 0.560 148 V N 1.663 121.543 119.914 -0.058 0.000 2.432 148 V HA 0.521 4.797 4.120 0.260 0.000 0.275 148 V C 1.169 177.298 176.094 0.059 0.000 1.043 148 V CA 0.360 62.641 62.300 -0.032 0.000 0.925 148 V CB 1.202 32.998 31.823 -0.045 0.000 0.985 148 V HN 0.850 nan 8.190 nan 0.000 0.466 152 S N 0.019 115.780 115.700 0.101 0.000 2.614 152 S HA 0.695 5.321 4.470 0.260 0.000 0.275 152 S C -1.306 173.372 174.600 0.130 0.000 1.161 152 S CA -0.464 57.798 58.200 0.104 0.000 0.969 152 S CB 1.573 64.824 63.200 0.085 0.000 1.059 152 S HN 0.749 nan 8.310 nan 0.000 0.482 153 c N 4.932 123.618 118.600 0.144 0.000 2.547 153 c HA 0.732 5.458 4.570 0.260 0.000 0.313 153 c C -0.408 173.772 174.090 0.150 0.000 1.191 153 c CA -0.339 56.100 56.329 0.184 0.000 1.474 153 c CB 0.761 43.413 42.510 0.236 0.000 2.081 153 c HN 0.753 nan 8.230 nan 0.000 0.476 154 V N 5.866 125.869 119.914 0.148 0.000 2.485 154 V HA 0.263 4.539 4.120 0.260 0.000 0.287 154 V C 0.449 176.592 176.094 0.083 0.000 1.022 154 V CA 0.808 63.169 62.300 0.101 0.000 1.067 154 V CB 1.042 32.919 31.823 0.090 0.000 0.967 154 V HN 0.948 nan 8.190 nan 0.000 0.479 155 S N 4.260 119.998 115.700 0.064 0.000 2.718 155 S HA 0.284 4.910 4.470 0.260 0.000 0.294 155 S C -0.407 174.211 174.600 0.030 0.000 1.157 155 S CA -0.583 57.647 58.200 0.049 0.000 1.121 155 S CB 1.218 64.456 63.200 0.064 0.000 1.015 155 S HN 0.763 nan 8.310 nan 0.000 0.479 156 Q N 3.240 123.032 119.800 -0.014 0.000 2.300 156 Q HA 0.208 4.704 4.340 0.260 0.000 0.280 156 Q C -0.665 175.310 176.000 -0.041 0.000 1.033 156 Q CA 0.134 55.922 55.803 -0.024 0.000 0.903 156 Q CB 0.132 28.857 28.738 -0.022 0.000 1.195 156 Q HN 0.640 nan 8.270 nan 0.000 0.386 157 L N 4.295 125.492 121.223 -0.043 0.000 2.462 157 L HA 0.097 4.593 4.340 0.260 0.000 0.272 157 L C 0.445 177.282 176.870 -0.056 0.000 1.166 157 L CA 0.336 55.141 54.840 -0.059 0.000 0.880 157 L CB 0.260 42.286 42.059 -0.054 0.000 1.142 157 L HN 0.830 nan 8.230 nan 0.000 0.473 158 D N -0.696 119.666 120.400 -0.063 0.000 2.497 158 D HA 0.093 4.889 4.640 0.260 0.000 0.256 158 D C -0.107 176.213 176.300 0.033 0.000 1.273 158 D CA -0.217 53.764 54.000 -0.031 0.000 0.812 158 D CB 0.202 40.974 40.800 -0.047 0.000 1.190 158 D HN 0.456 nan 8.370 nan 0.000 0.524 159 H N -0.306 118.665 119.070 -0.166 0.000 3.099 159 H HA 0.599 5.316 4.556 0.268 0.000 0.342 159 H C -0.653 174.558 175.328 -0.196 0.000 1.054 159 H CA -0.581 55.351 56.048 -0.193 0.000 1.328 159 H CB 1.868 31.428 29.762 -0.336 0.000 1.876 159 H HN 0.078 nan 8.280 nan 0.000 0.495 160 G N 3.176 111.723 108.800 -0.423 0.000 2.338 160 G HA2 0.551 4.667 3.960 0.260 0.000 0.298 160 G HA3 0.551 4.667 3.960 0.260 0.000 0.298 160 G C -0.523 174.069 174.900 -0.514 0.000 1.140 160 G CA 0.127 45.020 45.100 -0.346 0.000 0.860 160 G HN 0.682 nan 8.290 nan 0.000 0.470 161 V N 0.329 120.057 119.914 -0.310 0.000 3.084 161 V HA 0.835 5.111 4.120 0.260 0.000 0.311 161 V C -1.087 174.951 176.094 -0.093 0.000 1.311 161 V CA -1.352 60.814 62.300 -0.223 0.000 1.062 161 V CB 1.660 33.410 31.823 -0.122 0.000 1.113 161 V HN 0.688 nan 8.190 nan 0.000 0.468 162 L N 0.884 122.086 121.223 -0.034 0.000 2.349 162 L HA 0.614 5.110 4.340 0.260 0.000 0.278 162 L C -0.786 176.132 176.870 0.080 0.000 0.996 162 L CA -0.400 54.456 54.840 0.026 0.000 0.825 162 L CB 1.329 43.416 42.059 0.047 0.000 1.243 162 L HN 0.711 nan 8.230 nan 0.000 0.412 163 L N 6.106 127.369 121.223 0.067 0.000 2.369 163 L HA 0.207 4.703 4.340 0.260 0.000 0.279 163 L C 0.934 177.958 176.870 0.257 0.000 1.108 163 L CA -0.266 54.642 54.840 0.115 0.000 0.852 163 L CB 1.098 43.135 42.059 -0.038 0.000 1.169 163 L HN 0.713 nan 8.230 nan 0.000 0.452 164 V N -0.129 119.995 119.914 0.349 0.000 3.528 164 V HA 0.648 4.925 4.120 0.260 0.000 0.294 164 V C 0.581 176.974 176.094 0.499 0.000 1.404 164 V CA 0.428 62.978 62.300 0.418 0.000 1.065 164 V CB 0.133 32.187 31.823 0.385 0.000 0.904 164 V HN 0.816 nan 8.190 nan 0.000 0.435 165 G N 0.005 109.100 108.800 0.492 0.000 2.322 165 G HA2 0.530 4.646 3.960 0.260 0.000 0.295 165 G HA3 0.530 4.646 3.960 0.260 0.000 0.295 165 G C -1.748 173.453 174.900 0.502 0.000 1.369 165 G CA -0.126 45.203 45.100 0.382 0.000 0.821 165 G HN 1.101 nan 8.290 nan 0.000 0.536 166 Y N -3.030 117.357 120.300 0.146 0.000 2.581 166 Y HA 0.703 5.408 4.550 0.258 0.000 0.337 166 Y C 1.205 176.936 175.900 -0.283 0.000 1.108 166 Y CA -0.180 57.870 58.100 -0.083 0.000 1.033 166 Y CB 1.075 39.326 38.460 -0.349 0.000 1.318 166 Y HN 1.810 nan 8.280 nan 0.000 0.459 167 A N 1.097 123.949 122.820 0.054 0.000 1.962 167 A HA -0.237 4.239 4.320 0.260 0.000 0.239 167 A C 0.565 178.175 177.584 0.042 0.000 1.810 167 A CA 2.598 54.659 52.037 0.040 0.000 0.738 167 A CB -1.423 17.602 19.000 0.043 0.000 0.839 167 A HN 0.801 nan 8.150 nan 0.000 0.533 168 V N 0.613 120.574 119.914 0.078 0.000 2.409 168 V HA 0.393 4.669 4.120 0.260 0.000 0.291 168 V C -2.533 173.617 176.094 0.094 0.000 1.020 168 V CA -1.742 60.605 62.300 0.078 0.000 0.848 168 V CB 1.624 33.505 31.823 0.096 0.000 0.990 168 V HN 0.164 nan 8.190 nan 0.000 0.430 169 P HA 0.236 nan 4.420 nan 0.000 0.268 169 P C -1.392 175.884 177.300 -0.041 0.000 1.205 169 P CA 0.269 63.302 63.100 -0.111 0.000 0.771 169 P CB 0.141 31.753 31.700 -0.146 0.000 0.858 170 Y N -0.672 119.585 120.300 -0.072 0.000 2.615 170 Y HA 0.718 5.423 4.550 0.258 0.000 0.341 170 Y C -1.301 174.583 175.900 -0.025 0.000 1.089 170 Y CA -1.727 56.356 58.100 -0.029 0.000 1.049 170 Y CB 0.691 39.180 38.460 0.049 0.000 1.296 170 Y HN 0.318 nan 8.280 nan 0.000 0.470 171 W N 1.780 123.301 121.300 0.368 0.000 2.512 171 W HA 0.752 5.578 4.660 0.275 0.000 0.335 171 W C -0.931 175.797 176.519 0.348 0.000 1.088 171 W CA -0.748 56.786 57.345 0.315 0.000 1.236 171 W CB 1.647 31.241 29.460 0.224 0.000 1.307 171 W HN 0.340 nan 8.180 nan 0.000 0.567 172 I N 3.924 124.862 120.570 0.613 0.000 2.378 172 I HA 0.419 4.745 4.170 0.260 0.000 0.291 172 I C -0.518 175.830 176.117 0.385 0.000 0.992 172 I CA -0.733 60.817 61.300 0.418 0.000 1.154 172 I CB 0.923 39.126 38.000 0.338 0.000 1.315 172 I HN 0.156 nan 8.210 nan 0.000 0.448 173 I N 5.937 126.705 120.570 0.330 0.000 2.533 173 I HA 0.306 4.632 4.170 0.260 0.000 0.290 173 I C -0.253 176.002 176.117 0.229 0.000 1.056 173 I CA -0.768 60.685 61.300 0.254 0.000 1.057 173 I CB 2.228 40.324 38.000 0.160 0.000 1.240 173 I HN 0.488 nan 8.210 nan 0.000 0.423 174 K N 4.914 125.379 120.400 0.109 0.000 2.312 174 K HA 0.261 4.738 4.320 0.260 0.000 0.287 174 K C -0.620 175.848 176.600 -0.221 0.000 1.062 174 K CA -0.260 55.859 56.287 -0.280 0.000 0.934 174 K CB 0.648 33.082 32.500 -0.109 0.000 1.027 174 K HN 0.492 nan 8.250 nan 0.000 0.478 175 N N 0.716 119.240 118.700 -0.293 0.000 2.518 175 N HA 0.210 5.106 4.740 0.260 0.000 0.284 175 N C -0.731 174.574 175.510 -0.341 0.000 1.230 175 N CA -0.592 52.259 53.050 -0.333 0.000 0.941 175 N CB 1.662 39.860 38.487 -0.482 0.000 1.219 175 N HN 0.495 nan 8.380 nan 0.000 0.560 176 S N -0.146 115.281 115.700 -0.456 0.000 2.484 176 S HA 0.279 4.906 4.470 0.260 0.000 0.242 176 S C -0.602 173.886 174.600 -0.187 0.000 1.158 176 S CA -0.654 57.316 58.200 -0.383 0.000 1.162 176 S CB -0.510 62.314 63.200 -0.627 0.000 0.850 176 S HN 0.510 nan 8.310 nan 0.000 0.477 177 W N 3.505 124.644 121.300 -0.267 0.000 2.390 177 W HA 0.368 5.186 4.660 0.264 0.000 0.397 177 W C 0.779 177.259 176.519 -0.065 0.000 0.839 177 W CA -0.373 56.828 57.345 -0.240 0.000 2.576 177 W CB -1.345 27.847 29.460 -0.446 0.000 1.346 177 W HN 0.691 nan 8.180 nan 0.000 0.708 178 T N -3.675 110.957 114.554 0.130 0.000 0.541 178 T HA -0.282 4.224 4.350 0.260 0.000 0.774 178 T C 0.973 175.782 174.700 0.182 0.000 0.992 178 T CA 1.095 63.270 62.100 0.125 0.000 4.077 178 T CB -0.791 68.148 68.868 0.119 0.000 2.303 178 T HN 0.291 nan 8.240 nan 0.000 0.398 179 T N -1.699 112.943 114.554 0.148 0.000 3.113 179 T HA 0.084 4.590 4.350 0.260 0.000 0.256 179 T C 1.649 176.449 174.700 0.167 0.000 1.131 179 T CA 1.018 63.214 62.100 0.160 0.000 1.074 179 T CB -0.004 68.938 68.868 0.123 0.000 0.944 179 T HN 0.662 nan 8.240 nan 0.000 0.516 180 Q N -0.313 119.591 119.800 0.174 0.000 2.378 180 Q HA 0.127 4.623 4.340 0.260 0.000 0.205 180 Q C 0.164 176.290 176.000 0.211 0.000 0.954 180 Q CA 0.256 56.152 55.803 0.154 0.000 0.901 180 Q CB -0.047 28.767 28.738 0.127 0.000 0.981 180 Q HN 0.813 nan 8.270 nan 0.000 0.483 181 W N 0.873 122.242 121.300 0.116 0.000 2.376 181 W HA 0.418 5.235 4.660 0.262 0.000 0.322 181 W C 0.974 177.591 176.519 0.164 0.000 1.160 181 W CA 0.936 58.380 57.345 0.166 0.000 1.218 181 W CB 0.552 30.183 29.460 0.284 0.000 1.205 181 W HN 0.368 nan 8.180 nan 0.000 0.559 182 G N 3.596 111.941 108.800 -0.758 0.000 2.596 182 G HA2 -0.337 3.779 3.960 0.260 0.000 0.295 182 G HA3 -0.337 3.779 3.960 0.260 0.000 0.295 182 G C -0.289 174.453 174.900 -0.263 0.000 1.240 182 G CA 0.328 44.979 45.100 -0.748 0.000 0.985 182 G HN 0.697 nan 8.290 nan 0.000 0.555 183 E N 2.145 122.300 120.200 -0.074 0.000 1.932 183 E HA 0.358 4.865 4.350 0.260 0.000 0.259 183 E C 0.064 176.747 176.600 0.139 0.000 1.099 183 E CA 0.099 56.507 56.400 0.012 0.000 0.970 183 E CB -0.005 29.720 29.700 0.041 0.000 1.143 183 E HN 0.466 nan 8.360 nan 0.000 0.441 184 E N 0.895 121.162 120.200 0.112 0.000 2.360 184 E HA -0.289 4.217 4.350 0.260 0.000 0.238 184 E C 0.737 177.492 176.600 0.258 0.000 1.186 184 E CA 0.687 57.191 56.400 0.175 0.000 0.719 184 E CB -1.461 28.340 29.700 0.168 0.000 1.236 184 E HN 1.010 nan 8.360 nan 0.000 0.386 185 G N -1.400 107.554 108.800 0.256 0.000 2.195 185 G HA2 -0.339 3.777 3.960 0.260 0.000 0.246 185 G HA3 -0.339 3.777 3.960 0.260 0.000 0.246 185 G C -0.081 174.881 174.900 0.103 0.000 0.984 185 G CA 0.415 45.658 45.100 0.239 0.000 0.633 185 G HN 0.280 nan 8.290 nan 0.000 0.525 186 Y N -0.418 120.005 120.300 0.205 0.000 2.534 186 Y HA 0.807 5.513 4.550 0.259 0.000 0.329 186 Y C 0.482 176.393 175.900 0.018 0.000 1.154 186 Y CA -0.799 57.382 58.100 0.135 0.000 1.192 186 Y CB 1.744 40.251 38.460 0.078 0.000 1.275 186 Y HN 0.262 nan 8.280 nan 0.000 0.491 187 I N 1.352 121.962 120.570 0.067 0.000 2.656 187 I HA 0.528 4.854 4.170 0.260 0.000 0.292 187 I C -1.458 174.547 176.117 -0.186 0.000 1.144 187 I CA -0.906 60.177 61.300 -0.362 0.000 1.038 187 I CB 1.602 39.024 38.000 -0.963 0.000 1.244 187 I HN 0.624 nan 8.210 nan 0.000 0.420 188 R N 7.592 127.973 120.500 -0.199 0.000 2.295 188 R HA 0.630 5.127 4.340 0.260 0.000 0.324 188 R C -0.802 175.448 176.300 -0.084 0.000 0.968 188 R CA -0.504 55.536 56.100 -0.099 0.000 0.837 188 R CB 1.579 31.686 30.300 -0.322 0.000 1.133 188 R HN 0.581 nan 8.270 nan 0.000 0.450 189 I N -0.773 119.848 120.570 0.086 0.000 2.693 189 I HA 0.727 5.053 4.170 0.260 0.000 0.303 189 I C 0.052 176.324 176.117 0.259 0.000 1.025 189 I CA -1.309 60.070 61.300 0.132 0.000 1.086 189 I CB 2.054 40.155 38.000 0.168 0.000 1.268 189 I HN 0.548 nan 8.210 nan 0.000 0.440 190 A N 4.275 127.221 122.820 0.210 0.000 2.520 190 A HA 0.226 4.702 4.320 0.260 0.000 0.235 190 A C -0.024 177.685 177.584 0.210 0.000 1.065 190 A CA -0.019 52.134 52.037 0.194 0.000 0.764 190 A CB 0.258 19.341 19.000 0.139 0.000 1.002 190 A HN 0.863 nan 8.150 nan 0.000 0.502 191 K N 0.650 121.091 120.400 0.068 0.000 2.207 191 K HA 0.549 5.025 4.320 0.260 0.000 0.255 191 K C 0.659 177.244 176.600 -0.025 0.000 0.941 191 K CA 0.163 56.407 56.287 -0.073 0.000 0.825 191 K CB 1.039 33.199 32.500 -0.566 0.000 1.119 191 K HN 1.548 nan 8.250 nan 0.000 0.430 192 G N 1.543 110.374 108.800 0.051 0.000 2.211 192 G HA2 -0.223 3.893 3.960 0.260 0.000 0.201 192 G HA3 -0.223 3.893 3.960 0.260 0.000 0.201 192 G C -0.286 174.657 174.900 0.072 0.000 0.997 192 G CA 0.192 45.314 45.100 0.036 0.000 0.652 192 G HN 0.875 nan 8.290 nan 0.000 0.500 199 Q N 0.384 120.288 119.800 0.174 0.000 2.289 199 Q HA 0.160 4.656 4.340 0.260 0.000 0.273 199 Q C 0.769 176.879 176.000 0.183 0.000 1.029 199 Q CA 0.490 56.400 55.803 0.179 0.000 0.896 199 Q CB 0.284 29.149 28.738 0.211 0.000 1.182 199 Q HN 0.582 nan 8.270 nan 0.000 0.385 200 c N 1.326 120.027 118.600 0.167 0.000 4.358 200 c HA -0.221 4.505 4.570 0.260 0.000 0.287 200 c C 1.025 175.157 174.090 0.069 0.000 1.414 200 c CA 0.300 56.717 56.329 0.147 0.000 1.949 200 c CB -2.868 39.806 42.510 0.274 0.000 1.274 200 c HN 1.020 nan 8.230 nan 0.000 0.793 201 L N -2.749 118.512 121.223 0.063 0.000 3.843 201 L HA -0.266 4.230 4.340 0.260 0.000 0.411 201 L C 1.478 178.354 176.870 0.010 0.000 1.205 201 L CA 0.630 55.489 54.840 0.032 0.000 0.945 201 L CB -1.644 40.419 42.059 0.006 0.000 1.929 201 L HN 0.545 nan 8.230 nan 0.000 0.934 202 V N 1.055 120.981 119.914 0.021 0.000 2.568 202 V HA -0.260 4.017 4.120 0.260 0.000 0.253 202 V C 2.371 178.412 176.094 -0.088 0.000 1.072 202 V CA 2.648 64.915 62.300 -0.054 0.000 1.084 202 V CB -0.240 31.533 31.823 -0.084 0.000 0.676 202 V HN 0.755 nan 8.190 nan 0.000 0.469 203 K N -1.291 119.097 120.400 -0.020 0.000 2.444 203 K HA 0.043 4.519 4.320 0.260 0.000 0.193 203 K C 1.462 178.048 176.600 -0.024 0.000 1.024 203 K CA 0.524 56.801 56.287 -0.017 0.000 1.077 203 K CB 0.006 32.532 32.500 0.044 0.000 0.833 203 K HN 0.373 nan 8.250 nan 0.000 0.517 204 E N 1.596 121.781 120.200 -0.026 0.000 2.112 204 E HA -0.044 4.462 4.350 0.260 0.000 0.190 204 E C 0.185 176.765 176.600 -0.032 0.000 0.979 204 E CA 0.930 57.316 56.400 -0.023 0.000 0.814 204 E CB 0.217 29.905 29.700 -0.020 0.000 0.762 204 E HN 0.341 nan 8.360 nan 0.000 0.460 205 E N 0.209 120.382 120.200 -0.045 0.000 3.651 205 E HA 0.419 4.925 4.350 0.260 0.000 0.220 205 E C -1.106 175.463 176.600 -0.052 0.000 1.222 205 E CA -0.286 56.089 56.400 -0.042 0.000 1.114 205 E CB 1.101 30.775 29.700 -0.043 0.000 1.278 205 E HN 0.030 nan 8.360 nan 0.000 0.412 206 A N 1.305 124.086 122.820 -0.065 0.000 2.305 206 A HA 0.757 5.233 4.320 0.260 0.000 0.322 206 A C 0.216 177.749 177.584 -0.085 0.000 1.187 206 A CA -0.351 51.631 52.037 -0.091 0.000 0.825 206 A CB 0.731 19.651 19.000 -0.133 0.000 1.164 206 A HN 0.369 nan 8.150 nan 0.000 0.498 207 S N 0.588 116.258 115.700 -0.051 0.000 2.615 207 S HA 0.835 5.461 4.470 0.260 0.000 0.269 207 S C -0.698 173.896 174.600 -0.011 0.000 1.161 207 S CA -0.157 58.035 58.200 -0.012 0.000 0.817 207 S CB 1.371 64.700 63.200 0.215 0.000 1.131 207 S HN 1.843 nan 8.310 nan 0.000 0.467 208 S N -0.209 115.432 115.700 -0.098 0.000 2.533 208 S HA 0.726 5.352 4.470 0.260 0.000 0.271 208 S C -0.364 173.989 174.600 -0.411 0.000 1.143 208 S CA -0.177 57.905 58.200 -0.196 0.000 0.891 208 S CB 1.175 64.290 63.200 -0.141 0.000 1.105 208 S HN 1.796 nan 8.310 nan 0.000 0.468 209 A N 2.492 124.860 122.820 -0.753 0.000 2.406 209 A HA 0.621 5.097 4.320 0.260 0.000 0.243 209 A C -0.405 177.079 177.584 -0.167 0.000 1.082 209 A CA -0.218 51.431 52.037 -0.647 0.000 0.786 209 A CB 0.209 18.856 19.000 -0.589 0.000 1.029 209 A HN 0.978 nan 8.150 nan 0.000 0.495 210 V N 2.319 122.185 119.914 -0.080 0.000 2.444 210 V HA 0.486 4.762 4.120 0.260 0.000 0.294 210 V C -0.166 175.948 176.094 0.034 0.000 1.022 210 V CA -0.467 61.843 62.300 0.017 0.000 0.850 210 V CB 1.227 33.067 31.823 0.029 0.000 0.992 210 V HN 0.942 nan 8.190 nan 0.000 0.426 211 V N 4.747 124.703 119.914 0.071 0.000 2.513 211 V HA 1.095 5.372 4.120 0.260 0.000 0.299 211 V C 0.093 176.244 176.094 0.095 0.000 1.035 211 V CA 0.727 63.102 62.300 0.125 0.000 0.889 211 V CB 1.168 33.146 31.823 0.258 0.000 0.988 211 V HN 1.448 nan 8.190 nan 0.000 0.440 212 G N 0.000 108.862 108.800 0.103 0.000 5.446 212 G HA2 0.000 4.116 3.960 0.260 0.000 0.244 212 G HA3 0.000 4.116 3.960 0.260 0.000 0.244 212 G CA 0.000 45.142 45.100 0.070 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925