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 2xg1_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 N N -0.443 118.239 118.700 -0.030 0.000 2.571 3 N HA 0.691 5.431 4.740 -0.000 0.000 0.273 3 N C -0.775 174.704 175.510 -0.052 0.000 1.340 3 N CA -1.060 51.965 53.050 -0.042 0.000 0.789 3 N CB 1.516 39.981 38.487 -0.038 0.000 1.514 3 N HN -0.020 nan 8.380 nan 0.000 0.499 4 K N 0.406 120.757 120.400 -0.081 0.000 6.865 4 K HA -0.145 4.175 4.320 -0.000 0.000 0.761 4 K C -0.364 176.176 176.600 -0.100 0.000 2.274 4 K CA 0.260 56.484 56.287 -0.104 0.000 1.700 4 K CB -0.592 31.873 32.500 -0.057 0.000 1.937 4 K HN 0.588 nan 8.250 nan 0.000 0.307 5 I N 0.247 120.727 120.570 -0.149 0.000 3.502 5 I HA 0.276 4.446 4.170 -0.000 0.000 0.302 5 I C 0.468 176.532 176.117 -0.088 0.000 1.170 5 I CA -0.490 60.738 61.300 -0.120 0.000 0.953 5 I CB 0.789 38.695 38.000 -0.156 0.000 1.475 5 I HN 0.679 nan 8.210 nan 0.000 0.657 6 H N 3.961 122.915 119.070 -0.193 0.000 2.864 6 H HA 0.239 4.795 4.556 -0.000 0.000 0.281 6 H C -1.601 173.612 175.328 -0.192 0.000 1.093 6 H CA -1.695 54.179 56.048 -0.289 0.000 1.453 6 H CB 0.939 30.550 29.762 -0.251 0.000 1.462 6 H HN 0.381 nan 8.280 nan 0.000 0.480 7 P HA -0.248 nan 4.420 nan 0.000 0.219 7 P C 1.196 178.493 177.300 -0.005 0.000 1.144 7 P CA 0.994 64.142 63.100 0.080 0.000 0.806 7 P CB 0.355 32.120 31.700 0.109 0.000 0.771 8 I N 0.323 120.710 120.570 -0.306 0.000 2.206 8 I HA -0.038 4.132 4.170 -0.000 0.000 0.239 8 I C 2.814 178.715 176.117 -0.359 0.000 1.078 8 I CA 1.727 62.770 61.300 -0.427 0.000 1.367 8 I CB -2.424 35.111 38.000 -0.775 0.000 1.078 8 I HN 0.007 nan 8.210 nan 0.000 0.413 9 G N 0.140 108.703 108.800 -0.394 0.000 2.470 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 9 G C 1.607 176.457 174.900 -0.083 0.000 1.121 9 G CA 0.200 45.157 45.100 -0.238 0.000 0.766 9 G HN 0.303 nan 8.290 nan 0.000 0.553 10 F N 1.209 121.048 119.950 -0.184 0.000 2.367 10 F HA 0.199 4.726 4.527 -0.000 0.000 0.298 10 F C 2.354 178.090 175.800 -0.106 0.000 1.094 10 F CA 0.452 58.384 58.000 -0.113 0.000 1.409 10 F CB 0.119 39.072 39.000 -0.078 0.000 1.064 10 F HN -0.060 nan 8.300 nan 0.000 0.528 11 R N 0.255 120.620 120.500 -0.225 0.000 2.024 11 R HA 0.139 4.479 4.340 -0.000 0.000 0.216 11 R C 2.082 178.217 176.300 -0.275 0.000 1.259 11 R CA 0.964 56.885 56.100 -0.298 0.000 1.001 11 R CB -1.233 28.954 30.300 -0.189 0.000 0.881 11 R HN 0.308 nan 8.270 nan 0.000 0.459 12 L N -0.737 120.285 121.223 -0.334 0.000 3.547 12 L HA -0.404 3.936 4.340 -0.000 0.000 0.055 12 L C 2.164 178.852 176.870 -0.303 0.000 4.230 12 L CA 1.967 56.476 54.840 -0.552 0.000 0.848 12 L CB -1.888 39.682 42.059 -0.815 0.000 3.418 12 L HN 0.536 nan 8.230 nan 0.000 0.681 13 G N -0.115 108.590 108.800 -0.158 0.000 2.556 13 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 13 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 13 G C 0.561 175.514 174.900 0.089 0.000 1.156 13 G CA 1.314 46.499 45.100 0.141 0.000 0.766 13 G HN 0.479 nan 8.290 nan 0.000 0.583 14 I N -1.173 119.380 120.570 -0.029 0.000 2.603 14 I HA 0.445 4.615 4.170 -0.000 0.000 0.300 14 I C 0.963 177.047 176.117 -0.054 0.000 1.017 14 I CA 0.138 61.418 61.300 -0.033 0.000 1.098 14 I CB 1.696 39.653 38.000 -0.072 0.000 1.279 14 I HN 0.383 nan 8.210 nan 0.000 0.437 15 T N 2.909 117.450 114.554 -0.022 0.000 14.053 15 T HA -0.314 4.036 4.350 -0.000 0.000 0.419 15 T C 0.186 174.880 174.700 -0.009 0.000 1.441 15 T CA 0.879 62.967 62.100 -0.020 0.000 2.336 15 T CB -0.992 67.852 68.868 -0.041 0.000 2.764 15 T HN 0.837 nan 8.240 nan 0.000 0.321 16 R N 4.364 124.841 120.500 -0.038 0.000 2.494 16 R HA 0.248 4.588 4.340 -0.000 0.000 0.291 16 R C -0.998 175.287 176.300 -0.025 0.000 0.953 16 R CA 0.716 56.791 56.100 -0.042 0.000 1.098 16 R CB -0.423 29.821 30.300 -0.092 0.000 0.911 16 R HN 0.543 nan 8.270 nan 0.000 0.407 17 D N 3.616 124.049 120.400 0.056 0.000 2.163 17 D HA 0.172 4.812 4.640 -0.000 0.000 0.248 17 D C -0.248 176.183 176.300 0.218 0.000 1.035 17 D CA -0.145 53.982 54.000 0.210 0.000 0.872 17 D CB 0.496 41.416 40.800 0.199 0.000 1.183 17 D HN 0.418 nan 8.370 nan 0.000 0.445 18 W N 1.828 123.100 121.300 -0.047 0.000 2.561 18 W HA -0.113 4.547 4.660 -0.000 0.000 0.343 18 W C 1.363 177.863 176.519 -0.033 0.000 1.190 18 W CA 0.382 57.694 57.345 -0.055 0.000 1.232 18 W CB 0.291 29.700 29.460 -0.085 0.000 1.195 18 W HN 0.656 nan 8.180 nan 0.000 0.571 19 E N 1.995 122.270 120.200 0.125 0.000 2.516 19 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 19 E C 0.213 176.893 176.600 0.134 0.000 1.069 19 E CA 0.444 56.893 56.400 0.081 0.000 0.876 19 E CB 0.208 29.923 29.700 0.025 0.000 0.843 19 E HN 0.162 nan 8.360 nan 0.000 0.530 20 S N 0.009 115.828 115.700 0.198 0.000 2.446 20 S HA 0.253 4.723 4.470 -0.000 0.000 0.230 20 S C -1.318 173.341 174.600 0.098 0.000 1.051 20 S CA -0.940 57.393 58.200 0.222 0.000 1.113 20 S CB 0.295 63.633 63.200 0.230 0.000 1.184 20 S HN 0.309 nan 8.310 nan 0.000 0.435 21 R N 4.091 124.652 120.500 0.101 0.000 2.534 21 R HA 0.880 5.219 4.340 -0.000 0.000 0.301 21 R C -0.332 175.985 176.300 0.028 0.000 0.961 21 R CA -0.776 55.245 56.100 -0.131 0.000 0.871 21 R CB 1.180 31.442 30.300 -0.063 0.000 1.170 21 R HN 0.609 nan 8.270 nan 0.000 0.446 22 W N 0.986 122.227 121.300 -0.098 0.000 2.620 22 W HA 0.278 4.938 4.660 -0.000 0.000 0.450 22 W C -2.174 174.317 176.519 -0.046 0.000 0.856 22 W CA -0.928 56.380 57.345 -0.063 0.000 1.290 22 W CB -0.025 29.415 29.460 -0.034 0.000 1.407 22 W HN 0.513 nan 8.180 nan 0.000 0.633 23 Y N 1.342 121.836 120.300 0.323 0.000 2.677 23 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 23 Y C -0.513 175.543 175.900 0.260 0.000 1.154 23 Y CA -0.456 57.695 58.100 0.085 0.000 1.070 23 Y CB 1.502 39.957 38.460 -0.008 0.000 1.294 23 Y HN 0.952 nan 8.280 nan 0.000 0.475 24 A N 0.438 122.674 122.820 -0.973 0.000 2.806 24 A HA 0.803 5.123 4.320 -0.000 0.000 0.310 24 A C -1.145 175.887 177.584 -0.920 0.000 1.169 24 A CA -0.341 51.304 52.037 -0.654 0.000 0.621 24 A CB 0.518 19.395 19.000 -0.206 0.000 1.412 24 A HN 1.448 nan 8.150 nan 0.000 0.576 25 G N -0.834 107.744 108.800 -0.370 0.000 2.519 25 G HA2 0.526 4.486 3.960 -0.000 0.000 0.307 25 G HA3 0.526 4.486 3.960 -0.000 0.000 0.307 25 G C -0.067 174.812 174.900 -0.035 0.000 1.266 25 G CA -0.167 44.812 45.100 -0.202 0.000 0.970 25 G HN 1.005 nan 8.290 nan 0.000 0.481 26 K N -0.458 119.950 120.400 0.013 0.000 2.720 26 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 26 K C 0.810 177.452 176.600 0.070 0.000 1.000 26 K CA 0.838 57.165 56.287 0.067 0.000 1.067 26 K CB -0.001 32.536 32.500 0.062 0.000 0.861 26 K HN 0.422 nan 8.250 nan 0.000 0.492 27 K N -0.632 119.814 120.400 0.077 0.000 2.567 27 K HA 0.116 4.436 4.320 -0.000 0.000 0.218 27 K C 1.152 177.856 176.600 0.173 0.000 1.440 27 K CA -0.185 56.162 56.287 0.099 0.000 0.995 27 K CB 0.634 33.178 32.500 0.074 0.000 1.186 27 K HN 0.003 nan 8.250 nan 0.000 0.593 28 Q N -0.363 119.540 119.800 0.172 0.000 2.422 28 Q HA 0.145 4.485 4.340 -0.000 0.000 0.255 28 Q C 1.441 177.602 176.000 0.268 0.000 0.864 28 Q CA 0.143 56.110 55.803 0.275 0.000 0.968 28 Q CB 0.142 28.964 28.738 0.140 0.000 1.130 28 Q HN 0.307 nan 8.270 nan 0.000 0.556 29 Y N 2.434 122.778 120.300 0.073 0.000 2.133 29 Y HA -0.409 4.141 4.550 -0.000 0.000 0.279 29 Y C 2.603 178.542 175.900 0.065 0.000 1.209 29 Y CA 1.651 59.819 58.100 0.113 0.000 1.152 29 Y CB 0.187 38.681 38.460 0.057 0.000 0.961 29 Y HN 0.115 nan 8.280 nan 0.000 0.512 30 R N -0.499 120.037 120.500 0.060 0.000 2.082 30 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 30 R C 2.122 178.329 176.300 -0.156 0.000 1.136 30 R CA 2.104 58.095 56.100 -0.182 0.000 0.935 30 R CB -0.475 29.592 30.300 -0.388 0.000 0.842 30 R HN 0.527 nan 8.270 nan 0.000 0.430 31 H N 0.236 119.357 119.070 0.086 0.000 2.357 31 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 31 H C 2.328 177.703 175.328 0.078 0.000 1.082 31 H CA 1.442 57.526 56.048 0.060 0.000 1.342 31 H CB -0.282 29.501 29.762 0.034 0.000 1.389 31 H HN 0.255 nan 8.280 nan 0.000 0.511 32 L N 0.228 121.591 121.223 0.233 0.000 2.046 32 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 32 L C 2.660 179.697 176.870 0.278 0.000 1.077 32 L CA 0.570 55.506 54.840 0.161 0.000 0.747 32 L CB -0.365 41.769 42.059 0.124 0.000 0.896 32 L HN 0.132 nan 8.230 nan 0.000 0.432 33 L N 0.055 121.507 121.223 0.383 0.000 1.994 33 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 33 L C 2.403 179.383 176.870 0.183 0.000 1.071 33 L CA 1.720 56.759 54.840 0.332 0.000 0.745 33 L CB -0.532 41.604 42.059 0.128 0.000 0.892 33 L HN 0.091 nan 8.230 nan 0.000 0.431 34 L N -0.587 120.701 121.223 0.108 0.000 2.051 34 L HA -0.292 4.048 4.340 -0.000 0.000 0.214 34 L C 2.512 179.432 176.870 0.085 0.000 1.076 34 L CA 1.909 56.793 54.840 0.074 0.000 0.758 34 L CB -0.992 41.102 42.059 0.058 0.000 0.890 34 L HN 0.492 nan 8.230 nan 0.000 0.433 35 E N 0.847 121.105 120.200 0.096 0.000 2.005 35 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 35 E C 1.705 178.356 176.600 0.085 0.000 1.010 35 E CA 1.863 58.305 56.400 0.069 0.000 0.825 35 E CB -0.022 29.698 29.700 0.033 0.000 0.769 35 E HN 0.370 nan 8.360 nan 0.000 0.456 36 D N -0.239 120.243 120.400 0.136 0.000 2.280 36 D HA -0.194 4.446 4.640 -0.000 0.000 0.206 36 D C 1.822 178.203 176.300 0.134 0.000 0.988 36 D CA 1.090 55.193 54.000 0.171 0.000 0.886 36 D CB -0.132 40.865 40.800 0.328 0.000 0.914 36 D HN 0.187 nan 8.370 nan 0.000 0.473 37 Q N 0.410 120.277 119.800 0.111 0.000 2.107 37 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 37 Q C 1.928 177.963 176.000 0.058 0.000 0.964 37 Q CA 1.074 56.924 55.803 0.079 0.000 0.833 37 Q CB -0.076 28.701 28.738 0.064 0.000 0.910 37 Q HN 0.334 nan 8.270 nan 0.000 0.465 38 R N 0.100 120.632 120.500 0.052 0.000 2.226 38 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 38 R C 1.731 178.054 176.300 0.038 0.000 1.161 38 R CA 1.723 57.847 56.100 0.039 0.000 0.997 38 R CB -0.775 29.546 30.300 0.036 0.000 0.870 38 R HN 0.337 nan 8.270 nan 0.000 0.465 39 I N 0.854 121.453 120.570 0.047 0.000 2.188 39 I HA -0.116 4.054 4.170 -0.000 0.000 0.237 39 I C 2.498 178.644 176.117 0.048 0.000 1.073 39 I CA 0.872 62.200 61.300 0.045 0.000 1.359 39 I CB -0.365 37.666 38.000 0.052 0.000 1.083 39 I HN 0.050 nan 8.210 nan 0.000 0.412 40 R N 1.081 121.616 120.500 0.058 0.000 2.261 40 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 40 R C 2.181 178.508 176.300 0.044 0.000 1.141 40 R CA 1.253 57.386 56.100 0.056 0.000 1.001 40 R CB -0.598 29.740 30.300 0.063 0.000 0.866 40 R HN 0.533 nan 8.270 nan 0.000 0.468 41 G N 0.951 109.773 108.800 0.037 0.000 2.408 41 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 41 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.213 41 G C 1.293 176.207 174.900 0.023 0.000 1.177 41 G CA -0.045 45.070 45.100 0.024 0.000 0.802 41 G HN 0.166 nan 8.290 nan 0.000 0.533 42 L N 0.766 122.005 121.223 0.028 0.000 2.046 42 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 42 L C 2.675 179.567 176.870 0.037 0.000 1.077 42 L CA 1.344 56.201 54.840 0.028 0.000 0.747 42 L CB -0.659 41.417 42.059 0.028 0.000 0.896 42 L HN 0.200 nan 8.230 nan 0.000 0.432 43 L N -0.359 120.890 121.223 0.044 0.000 1.956 43 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 43 L C 2.650 179.560 176.870 0.067 0.000 1.073 43 L CA 1.868 56.741 54.840 0.054 0.000 0.762 43 L CB -0.888 41.206 42.059 0.058 0.000 0.889 43 L HN 0.331 nan 8.230 nan 0.000 0.433 44 E N 0.615 120.854 120.200 0.065 0.000 2.097 44 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 44 E C 1.855 178.501 176.600 0.076 0.000 1.000 44 E CA 1.576 58.023 56.400 0.078 0.000 0.804 44 E CB -0.053 29.667 29.700 0.033 0.000 0.740 44 E HN 0.272 nan 8.360 nan 0.000 0.454 45 K N -0.153 120.271 120.400 0.039 0.000 1.977 45 K HA -0.272 4.048 4.320 -0.000 0.000 0.231 45 K C 2.157 178.806 176.600 0.082 0.000 1.040 45 K CA 2.351 58.658 56.287 0.033 0.000 1.029 45 K CB -0.387 32.129 32.500 0.026 0.000 0.737 45 K HN 0.172 nan 8.250 nan 0.000 0.446 46 E N 0.725 120.972 120.200 0.078 0.000 2.086 46 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 46 E C 1.763 178.427 176.600 0.105 0.000 0.975 46 E CA 0.355 56.806 56.400 0.085 0.000 0.813 46 E CB -0.287 29.446 29.700 0.055 0.000 0.768 46 E HN 0.113 nan 8.360 nan 0.000 0.457 47 L N 0.726 122.007 121.223 0.097 0.000 2.551 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.230 47 L C 1.705 178.650 176.870 0.126 0.000 1.163 47 L CA 1.160 56.054 54.840 0.091 0.000 0.826 47 L CB -0.620 41.487 42.059 0.080 0.000 0.943 47 L HN 0.168 nan 8.230 nan 0.000 0.452 48 Y N -0.481 119.831 120.300 0.019 0.000 2.315 48 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 48 Y C 2.375 178.283 175.900 0.014 0.000 1.154 48 Y CA 1.481 59.592 58.100 0.017 0.000 1.229 48 Y CB -0.489 37.980 38.460 0.016 0.000 0.980 48 Y HN 0.249 nan 8.280 nan 0.000 0.540 49 S N -0.491 115.182 115.700 -0.045 0.000 2.595 49 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 49 S C 1.636 176.167 174.600 -0.114 0.000 0.974 49 S CA 0.663 58.788 58.200 -0.127 0.000 0.942 49 S CB -0.333 62.846 63.200 -0.035 0.000 0.766 49 S HN 0.568 nan 8.310 nan 0.000 0.536 50 A N 0.199 122.971 122.820 -0.079 0.000 2.508 50 A HA 0.601 4.921 4.320 -0.000 0.000 0.250 50 A C 1.024 178.580 177.584 -0.047 0.000 1.208 50 A CA 0.200 52.207 52.037 -0.049 0.000 0.960 50 A CB -0.131 18.864 19.000 -0.008 0.000 1.099 50 A HN 0.719 nan 8.150 nan 0.000 0.542 51 G N 1.275 110.031 108.800 -0.073 0.000 2.415 51 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.283 51 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.283 51 G C 0.012 174.935 174.900 0.038 0.000 1.014 51 G CA 0.195 45.278 45.100 -0.029 0.000 1.323 51 G HN 1.533 nan 8.290 nan 0.000 0.502 52 L N -0.088 121.183 121.223 0.080 0.000 2.401 52 L HA 0.732 5.072 4.340 -0.000 0.000 0.283 52 L C 1.074 177.994 176.870 0.084 0.000 1.151 52 L CA -0.378 54.513 54.840 0.085 0.000 0.942 52 L CB 0.015 42.129 42.059 0.092 0.000 1.283 52 L HN 0.524 nan 8.230 nan 0.000 0.442 53 A N 4.866 127.731 122.820 0.075 0.000 2.847 53 A HA 0.102 4.422 4.320 -0.000 0.000 0.194 53 A C 0.845 178.451 177.584 0.036 0.000 1.893 53 A CA -0.118 51.956 52.037 0.060 0.000 0.983 53 A CB -0.203 18.834 19.000 0.061 0.000 1.762 53 A HN 0.907 nan 8.150 nan 0.000 0.802 54 R N -0.805 119.694 120.500 -0.001 0.000 2.481 54 R HA 0.116 4.456 4.340 -0.000 0.000 0.291 54 R C -1.492 174.716 176.300 -0.152 0.000 0.934 54 R CA 0.485 56.528 56.100 -0.096 0.000 1.116 54 R CB -0.302 29.883 30.300 -0.191 0.000 0.895 54 R HN 0.248 nan 8.270 nan 0.000 0.410 55 V N 5.643 125.506 119.914 -0.086 0.000 2.276 55 V HA 0.087 4.207 4.120 -0.000 0.000 0.268 55 V C -0.350 175.730 176.094 -0.024 0.000 1.032 55 V CA -0.698 61.580 62.300 -0.037 0.000 0.810 55 V CB 0.828 32.668 31.823 0.029 0.000 1.060 55 V HN 0.824 nan 8.190 nan 0.000 0.446 56 D N 3.229 123.583 120.400 -0.076 0.000 2.341 56 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 56 D C -0.430 175.922 176.300 0.087 0.000 1.106 56 D CA 0.351 54.356 54.000 0.009 0.000 0.905 56 D CB 0.881 41.675 40.800 -0.011 0.000 1.202 56 D HN 0.405 nan 8.370 nan 0.000 0.426 57 I N 1.789 122.444 120.570 0.142 0.000 2.722 57 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 57 I C -0.628 175.638 176.117 0.248 0.000 1.161 57 I CA -0.730 60.675 61.300 0.176 0.000 1.032 57 I CB 2.222 40.342 38.000 0.200 0.000 1.244 57 I HN 0.381 nan 8.210 nan 0.000 0.421 58 E N 4.617 124.928 120.200 0.185 0.000 2.383 58 E HA 0.704 5.054 4.350 -0.000 0.000 0.275 58 E C -1.267 175.360 176.600 0.045 0.000 0.918 58 E CA -0.932 55.586 56.400 0.197 0.000 0.764 58 E CB 3.221 33.003 29.700 0.136 0.000 1.252 58 E HN 0.439 nan 8.360 nan 0.000 0.449 59 R N 0.142 120.640 120.500 -0.003 0.000 3.006 59 R HA 0.822 5.162 4.340 -0.000 0.000 0.261 59 R C -0.593 175.670 176.300 -0.060 0.000 1.113 59 R CA -0.322 55.694 56.100 -0.139 0.000 0.973 59 R CB 1.218 31.259 30.300 -0.432 0.000 1.341 59 R HN 0.529 nan 8.270 nan 0.000 0.437 60 A N -0.470 122.289 122.820 -0.102 0.000 1.459 60 A HA 0.575 4.895 4.320 -0.000 0.000 0.204 60 A C -1.213 176.332 177.584 -0.064 0.000 1.955 60 A CA 0.665 52.679 52.037 -0.038 0.000 1.576 60 A CB 0.595 19.590 19.000 -0.009 0.000 1.510 60 A HN 0.951 nan 8.150 nan 0.000 0.301 61 A N -0.209 122.560 122.820 -0.085 0.000 2.104 61 A HA 0.505 4.825 4.320 -0.000 0.000 0.294 61 A C -0.286 177.255 177.584 -0.072 0.000 0.988 61 A CA 0.405 52.394 52.037 -0.080 0.000 0.992 61 A CB -0.698 18.274 19.000 -0.048 0.000 1.198 61 A HN 1.035 nan 8.150 nan 0.000 0.345 62 D N 0.256 120.604 120.400 -0.086 0.000 3.079 62 D HA -0.177 4.463 4.640 -0.000 0.000 0.214 62 D C 0.118 176.381 176.300 -0.062 0.000 1.145 62 D CA 2.050 56.009 54.000 -0.069 0.000 0.958 62 D CB -1.021 39.749 40.800 -0.049 0.000 1.117 62 D HN 0.976 nan 8.370 nan 0.000 0.416 63 N N -0.319 118.337 118.700 -0.074 0.000 2.249 63 N HA 0.520 5.260 4.740 -0.000 0.000 0.296 63 N C -1.086 174.377 175.510 -0.079 0.000 1.051 63 N CA -0.719 52.295 53.050 -0.059 0.000 0.815 63 N CB 2.110 40.572 38.487 -0.042 0.000 1.487 63 N HN -0.051 nan 8.380 nan 0.000 0.475 64 V N 0.199 120.079 119.914 -0.057 0.000 2.629 64 V HA 0.455 4.575 4.120 -0.000 0.000 0.263 64 V C -0.007 176.077 176.094 -0.015 0.000 0.959 64 V CA -0.990 61.275 62.300 -0.058 0.000 0.869 64 V CB 0.799 32.578 31.823 -0.072 0.000 1.060 64 V HN 0.932 nan 8.190 nan 0.000 0.474 65 A N 3.682 126.503 122.820 0.002 0.000 2.395 65 A HA 0.641 4.960 4.320 -0.000 0.000 0.286 65 A C -0.095 177.517 177.584 0.047 0.000 1.193 65 A CA -0.105 51.948 52.037 0.026 0.000 0.852 65 A CB 0.411 19.430 19.000 0.032 0.000 1.118 65 A HN 0.729 nan 8.150 nan 0.000 0.524 66 V N 4.150 124.094 119.914 0.050 0.000 2.275 66 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 66 V C 0.356 176.501 176.094 0.085 0.000 1.028 66 V CA -0.352 61.989 62.300 0.068 0.000 0.810 66 V CB 0.853 32.711 31.823 0.058 0.000 1.043 66 V HN 0.847 nan 8.190 nan 0.000 0.453 67 T N 4.291 118.912 114.554 0.111 0.000 2.978 67 T HA 0.140 4.490 4.350 -0.000 0.000 0.278 67 T C 0.387 175.216 174.700 0.214 0.000 0.945 67 T CA -0.032 62.168 62.100 0.168 0.000 1.070 67 T CB 0.134 69.139 68.868 0.227 0.000 0.948 67 T HN 0.341 nan 8.240 nan 0.000 0.617 68 V N 5.939 125.954 119.914 0.169 0.000 2.276 68 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 68 V C 1.007 177.233 176.094 0.219 0.000 1.160 68 V CA -0.667 61.724 62.300 0.153 0.000 1.042 68 V CB -1.271 30.611 31.823 0.098 0.000 1.224 68 V HN 0.861 nan 8.190 nan 0.000 0.496 69 H N 2.177 121.271 119.070 0.040 0.000 2.929 69 H HA 0.425 4.981 4.556 -0.000 0.000 0.358 69 H C -0.330 175.015 175.328 0.029 0.000 1.111 69 H CA -0.275 55.792 56.048 0.032 0.000 1.409 69 H CB 1.202 30.984 29.762 0.033 0.000 1.373 69 H HN 0.397 nan 8.280 nan 0.000 0.610 70 V N 0.335 120.328 119.914 0.132 0.000 3.077 70 V HA 0.181 4.301 4.120 -0.000 0.000 0.299 70 V C 0.239 176.357 176.094 0.041 0.000 1.276 70 V CA -0.407 61.938 62.300 0.074 0.000 0.993 70 V CB 1.919 33.772 31.823 0.050 0.000 1.076 70 V HN 0.910 nan 8.190 nan 0.000 0.434 71 A N 2.301 125.138 122.820 0.028 0.000 2.178 71 A HA 0.302 4.622 4.320 -0.000 0.000 0.211 71 A C 0.775 178.358 177.584 -0.001 0.000 1.157 71 A CA 0.769 52.813 52.037 0.011 0.000 0.780 71 A CB 0.059 19.064 19.000 0.007 0.000 0.828 71 A HN 0.619 nan 8.150 nan 0.000 0.476 72 K N 0.542 120.941 120.400 -0.001 0.000 2.761 72 K HA 0.236 4.556 4.320 -0.000 0.000 0.257 72 K C -2.881 173.717 176.600 -0.004 0.000 1.053 72 K CA -1.371 54.912 56.287 -0.008 0.000 1.035 72 K CB 1.847 34.337 32.500 -0.017 0.000 1.267 72 K HN -0.047 nan 8.250 nan 0.000 0.505 73 P HA 0.051 nan 4.420 nan 0.000 0.246 73 P C 0.662 177.961 177.300 -0.000 0.000 1.686 73 P CA -0.007 63.094 63.100 0.002 0.000 0.867 73 P CB 0.441 32.141 31.700 0.000 0.000 1.733 74 G N 1.146 109.943 108.800 -0.004 0.000 2.798 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.202 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.202 74 G C 0.815 175.714 174.900 -0.001 0.000 1.432 74 G CA 0.238 45.336 45.100 -0.005 0.000 0.861 74 G HN 0.177 nan 8.290 nan 0.000 0.598 75 V N 2.055 121.969 119.914 -0.001 0.000 3.299 75 V HA 0.097 4.217 4.120 -0.000 0.000 0.369 75 V C 1.713 177.813 176.094 0.010 0.000 1.245 75 V CA 0.860 63.163 62.300 0.004 0.000 1.459 75 V CB -0.223 31.602 31.823 0.004 0.000 1.203 75 V HN 0.502 nan 8.190 nan 0.000 0.451 76 V N -3.038 116.882 119.914 0.011 0.000 3.643 76 V HA 0.343 4.463 4.120 -0.000 0.000 0.280 76 V C 1.259 177.362 176.094 0.014 0.000 1.351 76 V CA 0.814 63.124 62.300 0.017 0.000 1.073 76 V CB 0.097 31.931 31.823 0.019 0.000 0.863 76 V HN 0.418 nan 8.190 nan 0.000 0.436 77 I N -0.037 120.539 120.570 0.010 0.000 3.873 77 I HA 0.615 4.785 4.170 -0.000 0.000 0.284 77 I C 1.954 178.075 176.117 0.007 0.000 1.186 77 I CA 0.925 62.229 61.300 0.008 0.000 1.362 77 I CB 0.872 38.875 38.000 0.005 0.000 1.432 77 I HN 0.385 nan 8.210 nan 0.000 0.454 78 G N 2.403 111.206 108.800 0.005 0.000 2.784 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.204 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.204 78 G C 0.610 175.512 174.900 0.002 0.000 1.300 78 G CA 0.094 45.197 45.100 0.004 0.000 0.863 78 G HN 0.424 nan 8.290 nan 0.000 0.541 79 R N -1.183 119.319 120.500 0.002 0.000 2.264 79 R HA 0.386 4.726 4.340 -0.000 0.000 0.115 79 R C 0.655 176.956 176.300 0.001 0.000 0.645 79 R CA 0.838 56.938 56.100 0.001 0.000 0.697 79 R CB -1.001 29.299 30.300 0.000 0.000 1.156 79 R HN 2.173 nan 8.270 nan 0.000 0.485 80 G N -0.462 108.339 108.800 0.001 0.000 4.460 80 G HA2 0.278 4.238 3.960 -0.000 0.000 0.182 80 G HA3 0.278 4.238 3.960 -0.000 0.000 0.182 80 G C 0.592 175.493 174.900 0.002 0.000 1.512 80 G CA 0.026 45.127 45.100 0.001 0.000 0.856 80 G HN 1.107 nan 8.290 nan 0.000 0.289 81 G N 0.123 108.925 108.800 0.003 0.000 4.718 81 G HA2 0.265 4.225 3.960 -0.000 0.000 0.221 81 G HA3 0.265 4.225 3.960 -0.000 0.000 0.221 81 G C 0.479 175.382 174.900 0.005 0.000 0.720 81 G CA 0.984 46.087 45.100 0.004 0.000 1.094 81 G HN 0.475 nan 8.290 nan 0.000 0.760 82 E N 0.642 120.845 120.200 0.005 0.000 2.005 82 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 82 E C 2.268 178.873 176.600 0.008 0.000 0.987 82 E CA 1.186 57.589 56.400 0.006 0.000 0.814 82 E CB -0.060 29.643 29.700 0.005 0.000 0.772 82 E HN 0.229 nan 8.360 nan 0.000 0.453 83 R N 1.186 121.692 120.500 0.009 0.000 2.115 83 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 83 R C 2.248 178.556 176.300 0.013 0.000 1.133 83 R CA 1.650 57.757 56.100 0.012 0.000 0.935 83 R CB -0.880 29.427 30.300 0.012 0.000 0.853 83 R HN 0.338 nan 8.270 nan 0.000 0.433 84 I N 0.178 120.755 120.570 0.013 0.000 2.800 84 I HA -0.273 3.897 4.170 -0.000 0.000 0.266 84 I C 1.951 178.076 176.117 0.013 0.000 1.249 84 I CA 1.248 62.556 61.300 0.015 0.000 1.458 84 I CB -0.068 37.940 38.000 0.013 0.000 1.093 84 I HN 0.197 nan 8.210 nan 0.000 0.466 85 R N 0.739 121.245 120.500 0.011 0.000 2.055 85 R HA -0.066 4.274 4.340 -0.000 0.000 0.221 85 R C 2.158 178.463 176.300 0.009 0.000 1.154 85 R CA 2.179 58.284 56.100 0.009 0.000 0.975 85 R CB -1.011 29.293 30.300 0.007 0.000 0.869 85 R HN 0.311 nan 8.270 nan 0.000 0.437 86 V N -0.122 119.798 119.914 0.010 0.000 2.568 86 V HA -0.133 3.987 4.120 -0.000 0.000 0.253 86 V C 1.945 178.047 176.094 0.013 0.000 1.072 86 V CA 1.829 64.136 62.300 0.011 0.000 1.084 86 V CB -0.697 31.133 31.823 0.011 0.000 0.676 86 V HN 0.256 nan 8.190 nan 0.000 0.469 87 L N -0.825 120.407 121.223 0.015 0.000 2.202 87 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 87 L C 2.816 179.696 176.870 0.017 0.000 1.083 87 L CA 0.842 55.693 54.840 0.018 0.000 0.790 87 L CB -0.437 41.635 42.059 0.023 0.000 0.942 87 L HN 0.129 nan 8.230 nan 0.000 0.452 88 R N 0.062 120.571 120.500 0.014 0.000 2.357 88 R HA -0.143 4.197 4.340 -0.000 0.000 0.202 88 R C 1.721 178.026 176.300 0.008 0.000 1.047 88 R CA 0.510 56.617 56.100 0.012 0.000 1.034 88 R CB 0.095 30.401 30.300 0.010 0.000 0.875 88 R HN 0.276 nan 8.270 nan 0.000 0.473 89 E N 0.698 120.904 120.200 0.009 0.000 2.206 89 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 89 E C 1.297 177.901 176.600 0.007 0.000 0.935 89 E CA 0.849 57.253 56.400 0.007 0.000 0.875 89 E CB 0.156 29.860 29.700 0.007 0.000 0.841 89 E HN 0.031 nan 8.360 nan 0.000 0.477 90 E N 0.809 121.016 120.200 0.011 0.000 2.265 90 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 90 E C 2.102 178.709 176.600 0.011 0.000 0.996 90 E CA 0.741 57.148 56.400 0.012 0.000 0.832 90 E CB -0.093 29.617 29.700 0.017 0.000 0.756 90 E HN 0.399 nan 8.360 nan 0.000 0.491 91 L N 0.123 121.353 121.223 0.011 0.000 2.068 91 L HA 0.021 4.361 4.340 -0.000 0.000 0.204 91 L C 2.378 179.249 176.870 0.001 0.000 1.076 91 L CA 0.966 55.811 54.840 0.008 0.000 0.753 91 L CB -0.466 41.599 42.059 0.009 0.000 0.910 91 L HN 0.006 nan 8.230 nan 0.000 0.439 92 A N -0.228 122.592 122.820 -0.000 0.000 2.209 92 A HA -0.158 4.162 4.320 -0.000 0.000 0.212 92 A C 2.089 179.671 177.584 -0.003 0.000 1.158 92 A CA 1.096 53.130 52.037 -0.004 0.000 0.742 92 A CB -0.295 18.702 19.000 -0.004 0.000 0.790 92 A HN 0.214 nan 8.150 nan 0.000 0.472 93 K N 0.972 121.373 120.400 0.001 0.000 1.965 93 K HA -0.171 4.149 4.320 -0.000 0.000 0.218 93 K C 1.835 178.435 176.600 -0.000 0.000 1.048 93 K CA 2.238 58.526 56.287 0.002 0.000 0.960 93 K CB -0.791 31.713 32.500 0.005 0.000 0.732 93 K HN 0.503 nan 8.250 nan 0.000 0.444 94 L N -1.634 119.590 121.223 0.001 0.000 1.943 94 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 94 L C 0.587 177.453 176.870 -0.006 0.000 1.074 94 L CA 1.327 56.167 54.840 0.000 0.000 0.759 94 L CB -1.227 40.835 42.059 0.005 0.000 0.888 94 L HN 0.036 nan 8.230 nan 0.000 0.433 95 T N 0.227 114.774 114.554 -0.011 0.000 2.841 95 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 95 T C 0.153 174.841 174.700 -0.020 0.000 1.000 95 T CA -0.165 61.924 62.100 -0.019 0.000 0.977 95 T CB 1.659 70.510 68.868 -0.028 0.000 0.979 95 T HN 0.399 nan 8.240 nan 0.000 0.446 96 G N 3.146 111.933 108.800 -0.021 0.000 3.064 96 G HA2 0.390 4.350 3.960 -0.000 0.000 0.286 96 G HA3 0.390 4.350 3.960 -0.000 0.000 0.286 96 G C 0.022 174.908 174.900 -0.024 0.000 0.834 96 G CA -0.293 44.796 45.100 -0.019 0.000 1.856 96 G HN 0.498 nan 8.290 nan 0.000 0.559 97 K N 0.635 121.019 120.400 -0.027 0.000 2.296 97 K HA 0.278 4.598 4.320 -0.000 0.000 0.243 97 K C 0.014 176.600 176.600 -0.024 0.000 1.082 97 K CA -1.135 55.133 56.287 -0.032 0.000 0.929 97 K CB 0.824 33.295 32.500 -0.049 0.000 1.353 97 K HN 0.158 nan 8.250 nan 0.000 0.536 98 N N 2.343 121.028 118.700 -0.026 0.000 2.412 98 N HA -0.032 4.708 4.740 -0.000 0.000 0.279 98 N C 0.288 175.791 175.510 -0.010 0.000 1.287 98 N CA 0.112 53.152 53.050 -0.016 0.000 0.948 98 N CB 0.486 38.963 38.487 -0.016 0.000 1.255 98 N HN 0.422 nan 8.380 nan 0.000 0.485 99 V N 1.992 121.904 119.914 -0.005 0.000 3.451 99 V HA 0.249 4.369 4.120 -0.000 0.000 0.332 99 V C 1.055 177.154 176.094 0.009 0.000 1.198 99 V CA -0.706 61.595 62.300 0.002 0.000 1.317 99 V CB -1.542 30.283 31.823 0.003 0.000 1.117 99 V HN 0.556 nan 8.190 nan 0.000 0.421 100 A N 1.251 124.076 122.820 0.009 0.000 2.565 100 A HA 0.491 4.811 4.320 -0.000 0.000 0.237 100 A C -0.221 177.378 177.584 0.025 0.000 1.053 100 A CA 0.307 52.354 52.037 0.016 0.000 0.755 100 A CB 0.158 19.168 19.000 0.016 0.000 0.980 100 A HN 1.091 nan 8.150 nan 0.000 0.506 101 L N 3.407 124.647 121.223 0.029 0.000 2.680 101 L HA 0.277 4.617 4.340 -0.000 0.000 0.260 101 L C -1.185 175.708 176.870 0.038 0.000 0.975 101 L CA -0.469 54.393 54.840 0.038 0.000 0.920 101 L CB 1.032 43.112 42.059 0.034 0.000 1.234 101 L HN 0.727 nan 8.230 nan 0.000 0.429 102 N N 3.803 122.532 118.700 0.049 0.000 2.437 102 N HA 0.175 4.915 4.740 -0.000 0.000 0.243 102 N C 0.236 175.771 175.510 0.043 0.000 1.041 102 N CA -0.190 52.882 53.050 0.037 0.000 0.940 102 N CB 2.215 40.723 38.487 0.035 0.000 1.133 102 N HN 0.369 nan 8.380 nan 0.000 0.506 103 V N 3.103 123.033 119.914 0.026 0.000 3.070 103 V HA -0.047 4.073 4.120 -0.000 0.000 0.359 103 V C 0.975 177.066 176.094 -0.005 0.000 1.438 103 V CA 0.084 62.400 62.300 0.026 0.000 1.571 103 V CB -1.107 30.727 31.823 0.019 0.000 1.246 103 V HN 0.444 nan 8.190 nan 0.000 0.463 104 Q N 2.194 121.971 119.800 -0.040 0.000 2.597 104 Q HA -0.115 4.225 4.340 -0.000 0.000 0.291 104 Q C 0.712 176.632 176.000 -0.135 0.000 1.304 104 Q CA 0.616 56.323 55.803 -0.160 0.000 1.015 104 Q CB -0.265 28.206 28.738 -0.445 0.000 1.354 104 Q HN 0.791 nan 8.270 nan 0.000 0.477 105 E N 1.328 121.484 120.200 -0.074 0.000 2.417 105 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 105 E C -0.825 175.742 176.600 -0.055 0.000 1.000 105 E CA -0.242 56.132 56.400 -0.043 0.000 0.919 105 E CB 0.653 30.336 29.700 -0.029 0.000 0.955 105 E HN 0.154 nan 8.360 nan 0.000 0.455 106 V N 6.733 126.632 119.914 -0.024 0.000 2.334 106 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 106 V C 1.127 177.217 176.094 -0.007 0.000 1.040 106 V CA -0.330 61.962 62.300 -0.013 0.000 0.866 106 V CB 0.776 32.617 31.823 0.030 0.000 1.019 106 V HN 0.867 nan 8.190 nan 0.000 0.468 107 Q N 2.364 122.155 119.800 -0.014 0.000 2.045 107 Q HA -0.248 4.092 4.340 -0.000 0.000 0.215 107 Q C 1.071 177.068 176.000 -0.006 0.000 1.026 107 Q CA 1.862 57.659 55.803 -0.011 0.000 0.885 107 Q CB -0.108 28.623 28.738 -0.012 0.000 0.984 107 Q HN 0.723 nan 8.270 nan 0.000 0.414 108 N N 0.064 118.763 118.700 -0.002 0.000 2.469 108 N HA 0.097 4.837 4.740 -0.000 0.000 0.253 108 N C -2.027 173.486 175.510 0.005 0.000 0.970 108 N CA -1.533 51.517 53.050 -0.000 0.000 0.940 108 N CB 1.502 39.989 38.487 -0.000 0.000 1.128 108 N HN 0.015 nan 8.380 nan 0.000 0.503 109 P HA 0.001 nan 4.420 nan 0.000 0.229 109 P C -0.196 177.106 177.300 0.003 0.000 1.160 109 P CA 0.584 63.687 63.100 0.004 0.000 0.777 109 P CB 0.450 32.148 31.700 -0.004 0.000 0.814 110 N N 0.713 119.413 118.700 0.001 0.000 3.111 110 N HA 0.159 4.899 4.740 -0.000 0.000 0.302 110 N C 0.788 176.304 175.510 0.009 0.000 1.317 110 N CA 0.279 53.330 53.050 0.001 0.000 1.151 110 N CB 0.045 38.530 38.487 -0.003 0.000 1.456 110 N HN 0.322 nan 8.380 nan 0.000 0.547 111 L N -1.658 119.573 121.223 0.014 0.000 4.368 111 L HA 0.100 4.440 4.340 -0.000 0.000 0.430 111 L C 0.096 176.982 176.870 0.027 0.000 1.098 111 L CA 0.145 54.998 54.840 0.021 0.000 1.557 111 L CB 0.535 42.604 42.059 0.016 0.000 1.638 111 L HN -0.060 nan 8.230 nan 0.000 0.622 112 S N 0.375 116.089 115.700 0.023 0.000 2.516 112 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 112 S C 1.059 175.664 174.600 0.007 0.000 1.251 112 S CA 0.318 58.534 58.200 0.026 0.000 1.153 112 S CB 1.416 64.639 63.200 0.038 0.000 1.009 112 S HN 0.269 nan 8.310 nan 0.000 0.479 113 A N 6.901 129.718 122.820 -0.004 0.000 1.892 113 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 113 A C -0.619 176.925 177.584 -0.065 0.000 1.188 113 A CA 1.635 53.645 52.037 -0.045 0.000 0.631 113 A CB -1.780 17.171 19.000 -0.083 0.000 0.822 113 A HN 0.633 nan 8.150 nan 0.000 0.447 114 P HA -0.175 nan 4.420 nan 0.000 0.219 114 P C 1.194 178.490 177.300 -0.005 0.000 1.145 114 P CA 1.067 64.151 63.100 -0.027 0.000 0.813 114 P CB -0.065 31.644 31.700 0.014 0.000 0.771 115 L N -2.114 119.106 121.223 -0.005 0.000 2.185 115 L HA -0.052 4.288 4.340 -0.000 0.000 0.198 115 L C 2.325 179.183 176.870 -0.019 0.000 1.079 115 L CA 0.679 55.518 54.840 -0.001 0.000 0.780 115 L CB -1.139 40.921 42.059 0.001 0.000 0.955 115 L HN -0.219 nan 8.230 nan 0.000 0.462 116 V N 0.802 120.700 119.914 -0.026 0.000 2.317 116 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 116 V C 2.784 178.850 176.094 -0.046 0.000 1.065 116 V CA 2.088 64.368 62.300 -0.033 0.000 1.049 116 V CB -1.337 30.468 31.823 -0.030 0.000 0.651 116 V HN 0.501 nan 8.190 nan 0.000 0.450 117 A N -0.531 122.247 122.820 -0.070 0.000 1.845 117 A HA -0.293 4.027 4.320 -0.000 0.000 0.215 117 A C 2.193 179.735 177.584 -0.070 0.000 1.195 117 A CA 2.021 53.998 52.037 -0.100 0.000 0.616 117 A CB -0.620 18.283 19.000 -0.162 0.000 0.832 117 A HN 0.621 nan 8.150 nan 0.000 0.443 118 Q N -1.245 118.536 119.800 -0.033 0.000 2.364 118 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 118 Q C 2.211 178.217 176.000 0.011 0.000 0.977 118 Q CA 0.949 56.765 55.803 0.022 0.000 0.885 118 Q CB -0.131 28.659 28.738 0.086 0.000 0.941 118 Q HN 0.505 nan 8.270 nan 0.000 0.464 119 R N 0.459 120.950 120.500 -0.016 0.000 2.093 119 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 119 R C 1.771 178.061 176.300 -0.015 0.000 1.101 119 R CA 0.890 56.976 56.100 -0.023 0.000 0.979 119 R CB -0.054 30.228 30.300 -0.031 0.000 0.877 119 R HN 0.158 nan 8.270 nan 0.000 0.441 120 V N 1.015 120.917 119.914 -0.020 0.000 2.379 120 V HA -0.033 4.087 4.120 -0.000 0.000 0.243 120 V C 2.538 178.635 176.094 0.004 0.000 1.035 120 V CA 1.405 63.699 62.300 -0.010 0.000 1.035 120 V CB -0.736 31.073 31.823 -0.024 0.000 0.673 120 V HN 0.375 nan 8.190 nan 0.000 0.457 121 A N -0.436 122.373 122.820 -0.019 0.000 2.042 121 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 121 A C 2.170 179.768 177.584 0.022 0.000 1.167 121 A CA 2.127 54.153 52.037 -0.019 0.000 0.649 121 A CB -0.408 18.561 19.000 -0.052 0.000 0.809 121 A HN 0.634 nan 8.150 nan 0.000 0.457 122 E N -0.741 119.485 120.200 0.044 0.000 2.076 122 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 122 E C 2.302 178.964 176.600 0.104 0.000 0.979 122 E CA 0.917 57.356 56.400 0.066 0.000 0.807 122 E CB -0.183 29.551 29.700 0.056 0.000 0.761 122 E HN 0.777 nan 8.360 nan 0.000 0.454 123 Q N 0.592 120.465 119.800 0.122 0.000 2.045 123 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 123 Q C 2.275 178.467 176.000 0.322 0.000 0.991 123 Q CA 1.413 57.374 55.803 0.262 0.000 0.851 123 Q CB -0.280 28.547 28.738 0.149 0.000 0.911 123 Q HN 0.335 nan 8.270 nan 0.000 0.418 124 I N 0.808 121.474 120.570 0.160 0.000 2.454 124 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 124 I C 1.835 177.964 176.117 0.020 0.000 1.156 124 I CA 1.023 62.381 61.300 0.096 0.000 1.433 124 I CB -0.236 37.804 38.000 0.067 0.000 1.082 124 I HN 0.247 nan 8.210 nan 0.000 0.432 125 E N 0.683 120.893 120.200 0.017 0.000 2.472 125 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 125 E C 1.379 177.939 176.600 -0.067 0.000 1.046 125 E CA 0.461 56.840 56.400 -0.035 0.000 0.871 125 E CB 0.140 29.838 29.700 -0.003 0.000 0.806 125 E HN 0.476 nan 8.360 nan 0.000 0.533 126 R N 0.241 120.699 120.500 -0.069 0.000 2.543 126 R HA 0.195 4.535 4.340 -0.000 0.000 0.323 126 R C -0.653 175.295 176.300 -0.586 0.000 1.002 126 R CA -0.361 55.611 56.100 -0.213 0.000 1.106 126 R CB 0.560 30.851 30.300 -0.016 0.000 1.280 126 R HN -0.129 nan 8.270 nan 0.000 0.549 127 R N 0.348 120.610 120.500 -0.396 0.000 2.448 127 R HA -0.155 4.185 4.340 -0.000 0.000 0.336 127 R C -1.592 174.312 176.300 -0.660 0.000 1.038 127 R CA 0.527 56.394 56.100 -0.388 0.000 0.804 127 R CB -1.827 28.281 30.300 -0.320 0.000 2.350 127 R HN 0.082 nan 8.270 nan 0.000 0.484 128 F N -0.054 119.914 119.950 0.029 0.000 2.601 128 F HA 0.612 5.139 4.527 -0.000 0.000 0.309 128 F C 0.441 176.253 175.800 0.021 0.000 1.089 128 F CA -1.263 56.748 58.000 0.019 0.000 0.940 128 F CB 1.627 40.632 39.000 0.009 0.000 1.273 128 F HN 0.399 nan 8.300 nan 0.000 0.450 129 A N 1.844 124.811 122.820 0.245 0.000 2.532 129 A HA 0.251 4.571 4.320 -0.000 0.000 0.269 129 A C 0.844 178.490 177.584 0.103 0.000 1.079 129 A CA 0.115 52.230 52.037 0.131 0.000 0.800 129 A CB -0.596 18.463 19.000 0.098 0.000 1.000 129 A HN 0.703 nan 8.150 nan 0.000 0.522 130 V N 3.620 123.585 119.914 0.085 0.000 3.141 130 V HA -0.157 3.963 4.120 -0.000 0.000 0.265 130 V C 2.391 178.511 176.094 0.043 0.000 1.126 130 V CA 2.011 64.350 62.300 0.064 0.000 1.141 130 V CB -1.135 30.724 31.823 0.061 0.000 0.743 130 V HN 0.967 nan 8.190 nan 0.000 0.492 131 R N 1.224 121.748 120.500 0.040 0.000 2.070 131 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 131 R C 2.499 178.809 176.300 0.015 0.000 1.147 131 R CA 1.951 58.068 56.100 0.028 0.000 0.924 131 R CB -0.566 29.750 30.300 0.028 0.000 0.827 131 R HN 0.398 nan 8.270 nan 0.000 0.431 132 R N 0.044 120.553 120.500 0.015 0.000 2.103 132 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 132 R C 2.078 178.374 176.300 -0.007 0.000 1.132 132 R CA 2.063 58.163 56.100 0.001 0.000 0.925 132 R CB -0.820 29.480 30.300 -0.000 0.000 0.842 132 R HN 0.355 nan 8.270 nan 0.000 0.430 133 A N 1.045 123.866 122.820 0.001 0.000 1.984 133 A HA -0.272 4.048 4.320 -0.000 0.000 0.224 133 A C 2.193 179.770 177.584 -0.013 0.000 1.256 133 A CA 2.376 54.410 52.037 -0.005 0.000 0.679 133 A CB -0.825 18.192 19.000 0.027 0.000 0.829 133 A HN 0.527 nan 8.150 nan 0.000 0.483 134 I N -1.583 118.981 120.570 -0.010 0.000 2.277 134 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 134 I C 2.434 178.526 176.117 -0.041 0.000 1.094 134 I CA 1.635 62.920 61.300 -0.025 0.000 1.393 134 I CB -0.261 37.724 38.000 -0.024 0.000 1.078 134 I HN 0.306 nan 8.210 nan 0.000 0.417 135 K N 1.413 121.790 120.400 -0.038 0.000 2.148 135 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 135 K C 2.089 178.667 176.600 -0.037 0.000 1.050 135 K CA 1.509 57.770 56.287 -0.045 0.000 0.942 135 K CB -0.309 32.170 32.500 -0.035 0.000 0.724 135 K HN 0.285 nan 8.250 nan 0.000 0.446 136 Q N -0.542 119.238 119.800 -0.032 0.000 2.079 136 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 136 Q C 1.204 177.183 176.000 -0.035 0.000 0.974 136 Q CA 1.470 57.253 55.803 -0.034 0.000 0.840 136 Q CB -0.213 28.502 28.738 -0.039 0.000 0.898 136 Q HN 0.396 nan 8.270 nan 0.000 0.430 137 A N -0.338 122.461 122.820 -0.034 0.000 2.276 137 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 137 A C 1.173 178.741 177.584 -0.028 0.000 1.230 137 A CA 0.252 52.270 52.037 -0.031 0.000 0.844 137 A CB 0.366 19.348 19.000 -0.031 0.000 0.860 137 A HN 0.277 nan 8.150 nan 0.000 0.486 138 V N -1.717 118.178 119.914 -0.031 0.000 3.480 138 V HA 0.014 4.134 4.120 -0.000 0.000 0.263 138 V C 1.923 178.002 176.094 -0.025 0.000 1.442 138 V CA 0.945 63.226 62.300 -0.031 0.000 1.053 138 V CB 0.490 32.280 31.823 -0.054 0.000 0.846 138 V HN 0.551 nan 8.190 nan 0.000 0.440 139 Q N 0.724 120.508 119.800 -0.026 0.000 2.444 139 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 139 Q C 1.950 177.940 176.000 -0.016 0.000 0.948 139 Q CA 1.250 57.040 55.803 -0.020 0.000 0.946 139 Q CB -0.010 28.714 28.738 -0.022 0.000 1.027 139 Q HN 0.608 nan 8.270 nan 0.000 0.513 140 R N -1.798 118.692 120.500 -0.017 0.000 2.084 140 R HA 0.102 4.442 4.340 -0.000 0.000 0.209 140 R C 1.645 177.941 176.300 -0.007 0.000 1.173 140 R CA 0.883 56.974 56.100 -0.015 0.000 1.053 140 R CB -0.079 30.209 30.300 -0.021 0.000 0.948 140 R HN 0.169 nan 8.270 nan 0.000 0.460 141 V N 1.551 121.462 119.914 -0.004 0.000 2.407 141 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 141 V C 2.447 178.551 176.094 0.017 0.000 1.055 141 V CA 1.378 63.683 62.300 0.008 0.000 1.049 141 V CB -0.260 31.571 31.823 0.013 0.000 0.662 141 V HN 0.395 nan 8.190 nan 0.000 0.455 142 M N -0.725 118.883 119.600 0.013 0.000 2.160 142 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 142 M C 2.211 178.520 176.300 0.015 0.000 1.073 142 M CA 1.559 56.871 55.300 0.020 0.000 1.142 142 M CB -0.806 31.801 32.600 0.012 0.000 1.358 142 M HN 0.344 nan 8.290 nan 0.000 0.422 143 E N 1.001 121.205 120.200 0.006 0.000 2.031 143 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 143 E C 0.918 177.520 176.600 0.004 0.000 0.994 143 E CA 1.298 57.700 56.400 0.004 0.000 0.800 143 E CB -0.184 29.514 29.700 -0.003 0.000 0.752 143 E HN 0.383 nan 8.360 nan 0.000 0.447 144 S N 0.305 116.006 115.700 0.002 0.000 3.988 144 S HA 0.303 4.772 4.470 -0.000 0.000 0.180 144 S C 0.516 175.119 174.600 0.005 0.000 1.242 144 S CA 0.113 58.314 58.200 0.001 0.000 0.947 144 S CB -1.063 62.136 63.200 -0.002 0.000 1.519 144 S HN 0.538 nan 8.310 nan 0.000 0.439 145 G N 0.673 109.478 108.800 0.007 0.000 2.515 145 G HA2 0.271 4.231 3.960 -0.000 0.000 0.208 145 G HA3 0.271 4.231 3.960 -0.000 0.000 0.208 145 G C -0.069 174.840 174.900 0.014 0.000 0.737 145 G CA -0.262 44.843 45.100 0.009 0.000 0.987 145 G HN 1.756 nan 8.290 nan 0.000 0.307 146 A N 2.881 125.716 122.820 0.025 0.000 2.572 146 A HA 0.896 5.216 4.320 -0.000 0.000 0.295 146 A C 0.635 178.260 177.584 0.067 0.000 1.072 146 A CA -0.444 51.619 52.037 0.043 0.000 0.691 146 A CB 1.299 20.332 19.000 0.054 0.000 1.291 146 A HN 0.431 nan 8.150 nan 0.000 0.404 147 K N 0.266 120.724 120.400 0.096 0.000 2.354 147 K HA 0.370 4.690 4.320 -0.000 0.000 0.194 147 K C 0.556 177.423 176.600 0.445 0.000 1.038 147 K CA 1.003 57.400 56.287 0.183 0.000 1.052 147 K CB 1.139 33.599 32.500 -0.065 0.000 0.861 147 K HN 1.343 nan 8.250 nan 0.000 0.535 148 G N 0.207 109.206 108.800 0.333 0.000 2.402 148 G HA2 0.499 4.458 3.960 -0.000 0.000 0.301 148 G HA3 0.499 4.458 3.960 -0.000 0.000 0.301 148 G C -1.851 173.171 174.900 0.203 0.000 1.615 148 G CA -0.245 45.014 45.100 0.265 0.000 0.889 148 G HN 0.176 nan 8.290 nan 0.000 0.647 149 A N 0.592 123.476 122.820 0.106 0.000 2.609 149 A HA 1.001 5.321 4.320 -0.000 0.000 0.291 149 A C -0.793 176.810 177.584 0.032 0.000 1.096 149 A CA -0.545 51.547 52.037 0.092 0.000 0.684 149 A CB 2.392 21.425 19.000 0.054 0.000 1.282 149 A HN 1.340 nan 8.150 nan 0.000 0.412 150 K N 0.438 120.883 120.400 0.075 0.000 2.583 150 K HA 0.557 4.877 4.320 -0.000 0.000 0.260 150 K C -2.211 174.464 176.600 0.125 0.000 0.931 150 K CA -0.413 55.875 56.287 0.003 0.000 0.849 150 K CB 2.021 34.481 32.500 -0.066 0.000 1.347 150 K HN 0.675 nan 8.250 nan 0.000 0.425 151 V N 4.847 124.751 119.914 -0.017 0.000 2.735 151 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 151 V C -0.629 175.482 176.094 0.028 0.000 1.061 151 V CA -0.758 61.563 62.300 0.036 0.000 0.913 151 V CB 1.870 33.680 31.823 -0.022 0.000 1.005 151 V HN 0.668 nan 8.190 nan 0.000 0.428 152 I N 3.887 124.530 120.570 0.122 0.000 2.560 152 I HA 0.290 4.460 4.170 -0.000 0.000 0.278 152 I C -0.543 175.644 176.117 0.117 0.000 1.089 152 I CA -0.556 60.843 61.300 0.165 0.000 1.086 152 I CB 1.892 40.070 38.000 0.297 0.000 1.202 152 I HN 0.281 nan 8.210 nan 0.000 0.471 153 V N 5.038 125.002 119.914 0.083 0.000 2.572 153 V HA 0.008 4.128 4.120 -0.000 0.000 0.291 153 V C 1.411 177.549 176.094 0.073 0.000 1.039 153 V CA 0.511 62.843 62.300 0.053 0.000 1.055 153 V CB 1.401 33.251 31.823 0.046 0.000 0.969 153 V HN 0.976 nan 8.190 nan 0.000 0.482 154 S N 4.304 120.036 115.700 0.053 0.000 2.404 154 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 154 S C 0.876 175.512 174.600 0.060 0.000 1.039 154 S CA 0.633 58.873 58.200 0.066 0.000 1.062 154 S CB -0.369 62.865 63.200 0.056 0.000 1.046 154 S HN 1.860 nan 8.310 nan 0.000 0.415 155 G N -1.023 107.806 108.800 0.049 0.000 2.169 155 G HA2 0.514 4.474 3.960 -0.000 0.000 0.286 155 G HA3 0.514 4.474 3.960 -0.000 0.000 0.286 155 G C -0.286 174.636 174.900 0.036 0.000 1.742 155 G CA -0.597 44.528 45.100 0.041 0.000 0.904 155 G HN 0.315 nan 8.290 nan 0.000 0.735 156 R N 0.928 121.441 120.500 0.022 0.000 2.517 156 R HA -0.063 4.277 4.340 -0.000 0.000 0.054 156 R C 0.868 177.143 176.300 -0.040 0.000 0.506 156 R CA -0.219 55.877 56.100 -0.006 0.000 0.918 156 R CB -0.931 29.408 30.300 0.064 0.000 0.837 156 R HN 0.686 nan 8.270 nan 0.000 0.584 157 I N 1.433 122.005 120.570 0.004 0.000 3.163 157 I HA -0.272 3.898 4.170 -0.000 0.000 0.332 157 I C 1.705 177.793 176.117 -0.048 0.000 1.205 157 I CA 2.178 63.485 61.300 0.012 0.000 1.473 157 I CB -0.002 38.011 38.000 0.022 0.000 1.300 157 I HN 0.615 nan 8.210 nan 0.000 0.532 158 G N 4.349 113.141 108.800 -0.014 0.000 3.078 158 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.227 158 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.227 158 G C 0.999 175.745 174.900 -0.256 0.000 1.306 158 G CA 0.245 45.309 45.100 -0.059 0.000 0.841 158 G HN 1.878 nan 8.290 nan 0.000 0.530 159 G N -0.908 107.593 108.800 -0.499 0.000 2.234 159 G HA2 0.427 4.387 3.960 -0.000 0.000 0.153 159 G HA3 0.427 4.387 3.960 -0.000 0.000 0.153 159 G C 0.392 175.008 174.900 -0.474 0.000 1.013 159 G CA 1.032 45.549 45.100 -0.972 0.000 0.712 159 G HN 2.222 nan 8.290 nan 0.000 0.491 160 A N 0.604 123.261 122.820 -0.271 0.000 2.409 160 A HA 0.669 4.989 4.320 -0.000 0.000 0.267 160 A C 1.242 178.748 177.584 -0.130 0.000 1.127 160 A CA 0.797 52.740 52.037 -0.157 0.000 0.795 160 A CB 0.248 19.188 19.000 -0.099 0.000 1.061 160 A HN 0.431 nan 8.150 nan 0.000 0.502 161 E N 1.201 121.342 120.200 -0.098 0.000 2.164 161 E HA -0.272 4.078 4.350 -0.000 0.000 0.206 161 E C 0.744 177.315 176.600 -0.048 0.000 1.032 161 E CA 1.723 58.084 56.400 -0.064 0.000 0.832 161 E CB -0.057 29.618 29.700 -0.042 0.000 0.742 161 E HN 0.796 nan 8.360 nan 0.000 0.460 162 Q N 0.910 120.684 119.800 -0.044 0.000 2.580 162 Q HA 0.118 4.458 4.340 -0.000 0.000 0.232 162 Q C -1.216 174.766 176.000 -0.029 0.000 1.326 162 Q CA -0.033 55.753 55.803 -0.030 0.000 0.887 162 Q CB 0.077 28.800 28.738 -0.026 0.000 1.617 162 Q HN 0.204 nan 8.270 nan 0.000 0.554 163 A N 5.115 127.921 122.820 -0.022 0.000 2.475 163 A HA 0.299 4.619 4.320 -0.000 0.000 0.293 163 A C 0.389 177.973 177.584 0.000 0.000 1.252 163 A CA -0.307 51.723 52.037 -0.013 0.000 0.920 163 A CB -0.173 18.827 19.000 -0.001 0.000 1.125 163 A HN 0.904 nan 8.150 nan 0.000 0.528 164 R N 1.480 121.982 120.500 0.002 0.000 1.832 164 R HA 0.771 5.111 4.340 -0.000 0.000 0.134 164 R C 0.004 176.320 176.300 0.028 0.000 0.929 164 R CA 0.019 56.127 56.100 0.012 0.000 1.715 164 R CB 0.100 30.406 30.300 0.011 0.000 1.392 164 R HN 0.410 nan 8.270 nan 0.000 0.655 165 T N -0.822 113.756 114.554 0.040 0.000 3.193 165 T HA 0.192 4.542 4.350 -0.000 0.000 0.332 165 T C -1.979 172.776 174.700 0.092 0.000 1.208 165 T CA -0.670 61.469 62.100 0.066 0.000 1.080 165 T CB 1.560 70.467 68.868 0.065 0.000 1.180 165 T HN 0.569 nan 8.240 nan 0.000 0.469 166 E N 3.574 123.842 120.200 0.113 0.000 2.114 166 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 166 E C -1.395 175.326 176.600 0.202 0.000 0.896 166 E CA -0.714 55.766 56.400 0.134 0.000 0.750 166 E CB 0.768 30.519 29.700 0.086 0.000 1.121 166 E HN 0.569 nan 8.360 nan 0.000 0.413 167 W N 4.185 125.494 121.300 0.014 0.000 2.449 167 W HA 0.679 5.339 4.660 -0.000 0.000 0.331 167 W C -1.050 175.476 176.519 0.011 0.000 1.119 167 W CA -0.314 57.038 57.345 0.012 0.000 1.240 167 W CB 1.577 31.038 29.460 0.001 0.000 1.251 167 W HN 0.550 nan 8.180 nan 0.000 0.576 168 A N 3.523 126.005 122.820 -0.563 0.000 2.549 168 A HA 0.717 5.037 4.320 -0.000 0.000 0.306 168 A C -1.566 175.634 177.584 -0.639 0.000 1.053 168 A CA -0.023 51.706 52.037 -0.512 0.000 0.892 168 A CB 0.038 18.919 19.000 -0.199 0.000 1.329 168 A HN 1.536 nan 8.150 nan 0.000 0.388 169 A N 1.605 124.010 122.820 -0.691 0.000 2.599 169 A HA 0.937 5.257 4.320 -0.000 0.000 0.290 169 A C -0.951 176.450 177.584 -0.305 0.000 1.101 169 A CA -0.135 51.615 52.037 -0.479 0.000 0.674 169 A CB 1.499 20.144 19.000 -0.591 0.000 1.277 169 A HN 1.500 nan 8.150 nan 0.000 0.419 170 Q N -0.650 119.047 119.800 -0.171 0.000 2.511 170 Q HA 0.533 4.873 4.340 -0.000 0.000 0.289 170 Q C 0.501 176.473 176.000 -0.047 0.000 1.021 170 Q CA 0.335 56.082 55.803 -0.094 0.000 0.785 170 Q CB 1.845 30.545 28.738 -0.064 0.000 1.472 170 Q HN 2.651 nan 8.270 nan 0.000 0.411 171 G N 1.932 110.719 108.800 -0.022 0.000 3.031 171 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.289 171 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.289 171 G C -0.729 174.153 174.900 -0.030 0.000 1.393 171 G CA 0.439 45.540 45.100 0.001 0.000 1.010 171 G HN 0.991 nan 8.290 nan 0.000 0.579 172 R N -2.317 118.144 120.500 -0.064 0.000 2.825 172 R HA 0.577 4.917 4.340 -0.000 0.000 0.274 172 R C -1.585 174.558 176.300 -0.262 0.000 1.026 172 R CA -0.488 55.513 56.100 -0.166 0.000 0.867 172 R CB 1.216 31.376 30.300 -0.233 0.000 1.268 172 R HN 1.142 nan 8.270 nan 0.000 0.491 173 V N 0.490 120.243 119.914 -0.267 0.000 3.317 173 V HA 0.208 4.328 4.120 -0.000 0.000 0.363 173 V C -2.417 173.584 176.094 -0.156 0.000 1.205 173 V CA -0.935 61.240 62.300 -0.209 0.000 1.598 173 V CB 1.255 33.044 31.823 -0.056 0.000 0.958 173 V HN 0.698 nan 8.190 nan 0.000 0.534 174 P HA 0.096 nan 4.420 nan 0.000 0.240 174 P C 1.194 178.526 177.300 0.053 0.000 1.594 174 P CA 0.339 63.403 63.100 -0.059 0.000 1.184 174 P CB 0.175 31.829 31.700 -0.077 0.000 1.915 175 L N 0.561 121.798 121.223 0.023 0.000 2.651 175 L HA -0.196 4.144 4.340 -0.000 0.000 0.236 175 L C 1.689 178.561 176.870 0.004 0.000 1.173 175 L CA 1.128 55.991 54.840 0.037 0.000 0.843 175 L CB -0.238 41.794 42.059 -0.045 0.000 0.964 175 L HN 0.422 nan 8.230 nan 0.000 0.454 176 H N -1.242 117.893 119.070 0.109 0.000 2.418 176 H HA 0.124 4.680 4.556 -0.000 0.000 0.300 176 H C 0.521 176.005 175.328 0.260 0.000 1.041 176 H CA 0.579 56.704 56.048 0.129 0.000 1.364 176 H CB -0.057 29.735 29.762 0.050 0.000 1.439 176 H HN 0.196 nan 8.280 nan 0.000 0.540 177 T N 4.168 118.905 114.554 0.305 0.000 2.871 177 T HA -0.031 4.319 4.350 -0.000 0.000 0.296 177 T C 1.792 176.619 174.700 0.212 0.000 0.998 177 T CA -0.218 62.016 62.100 0.223 0.000 1.162 177 T CB 0.830 69.799 68.868 0.169 0.000 0.947 177 T HN 0.050 nan 8.240 nan 0.000 0.536 178 L N 3.539 124.829 121.223 0.112 0.000 1.994 178 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 178 L C 2.392 179.245 176.870 -0.029 0.000 1.071 178 L CA 1.876 56.671 54.840 -0.074 0.000 0.745 178 L CB -0.908 41.069 42.059 -0.137 0.000 0.892 178 L HN 0.745 nan 8.230 nan 0.000 0.431 179 R N -0.022 120.493 120.500 0.026 0.000 2.849 179 R HA 0.221 4.561 4.340 -0.000 0.000 0.238 179 R C 1.423 177.789 176.300 0.110 0.000 1.403 179 R CA 0.607 56.732 56.100 0.042 0.000 1.303 179 R CB -0.355 29.968 30.300 0.039 0.000 1.191 179 R HN 0.168 nan 8.270 nan 0.000 0.533 180 A N 1.655 124.579 122.820 0.173 0.000 1.878 180 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 180 A C 0.614 178.351 177.584 0.256 0.000 1.192 180 A CA 0.618 52.870 52.037 0.359 0.000 0.619 180 A CB -0.256 18.983 19.000 0.399 0.000 0.837 180 A HN 0.689 nan 8.150 nan 0.000 0.446 181 N N -1.784 117.014 118.700 0.163 0.000 2.568 181 N HA -0.122 4.618 4.740 -0.000 0.000 0.285 181 N C -1.394 174.196 175.510 0.135 0.000 1.602 181 N CA 0.640 53.744 53.050 0.091 0.000 1.043 181 N CB -0.923 37.567 38.487 0.005 0.000 0.920 181 N HN 0.300 nan 8.380 nan 0.000 0.467 182 I N 2.185 122.859 120.570 0.173 0.000 2.607 182 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 182 I C -0.504 175.712 176.117 0.165 0.000 1.129 182 I CA -0.647 60.781 61.300 0.213 0.000 1.042 182 I CB 1.754 39.958 38.000 0.339 0.000 1.242 182 I HN 0.444 nan 8.210 nan 0.000 0.421 183 D N 4.504 124.982 120.400 0.129 0.000 2.339 183 D HA 0.056 4.696 4.640 -0.000 0.000 0.256 183 D C -1.242 175.129 176.300 0.118 0.000 1.214 183 D CA 0.220 54.282 54.000 0.105 0.000 0.877 183 D CB 0.366 41.205 40.800 0.065 0.000 1.111 183 D HN 0.326 nan 8.370 nan 0.000 0.478 184 Y N 2.739 123.044 120.300 0.008 0.000 2.320 184 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 184 Y C 0.201 176.112 175.900 0.018 0.000 1.055 184 Y CA -0.430 57.651 58.100 -0.031 0.000 1.143 184 Y CB 1.371 39.861 38.460 0.050 0.000 1.193 184 Y HN 0.360 nan 8.280 nan 0.000 0.477 185 G N 5.447 113.863 108.800 -0.639 0.000 2.591 185 G HA2 0.456 4.416 3.960 -0.000 0.000 0.306 185 G HA3 0.456 4.416 3.960 -0.000 0.000 0.306 185 G C -2.131 172.471 174.900 -0.496 0.000 1.334 185 G CA -0.523 44.341 45.100 -0.393 0.000 0.981 185 G HN 0.553 nan 8.290 nan 0.000 0.491 186 F N 1.005 120.735 119.950 -0.366 0.000 2.535 186 F HA 0.876 5.403 4.527 -0.000 0.000 0.367 186 F C 0.321 176.043 175.800 -0.130 0.000 1.096 186 F CA -0.288 57.559 58.000 -0.255 0.000 1.088 186 F CB 2.158 41.085 39.000 -0.121 0.000 1.387 186 F HN 0.864 nan 8.300 nan 0.000 0.494 187 A N 1.559 123.872 122.820 -0.844 0.000 2.571 187 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 187 A C -2.611 174.605 177.584 -0.614 0.000 1.005 187 A CA -0.696 51.048 52.037 -0.489 0.000 0.682 187 A CB 0.785 19.606 19.000 -0.298 0.000 1.292 187 A HN 0.507 nan 8.150 nan 0.000 0.420 188 L N 1.646 122.714 121.223 -0.259 0.000 2.492 188 L HA 0.489 4.829 4.340 -0.000 0.000 0.258 188 L C 0.879 177.697 176.870 -0.085 0.000 1.028 188 L CA 0.135 54.877 54.840 -0.163 0.000 0.900 188 L CB 0.633 42.660 42.059 -0.053 0.000 1.191 188 L HN 1.208 nan 8.230 nan 0.000 0.459 189 A N 3.585 126.357 122.820 -0.079 0.000 2.711 189 A HA 0.047 4.367 4.320 -0.000 0.000 0.242 189 A C 1.105 178.663 177.584 -0.044 0.000 1.607 189 A CA -0.419 51.595 52.037 -0.039 0.000 1.370 189 A CB -0.856 18.131 19.000 -0.020 0.000 0.934 189 A HN 0.716 nan 8.150 nan 0.000 0.628 190 R N 0.672 121.144 120.500 -0.046 0.000 2.955 190 R HA 0.031 4.371 4.340 -0.000 0.000 0.334 190 R C 0.007 176.240 176.300 -0.112 0.000 0.778 190 R CA 1.025 57.089 56.100 -0.060 0.000 1.110 190 R CB -1.014 29.258 30.300 -0.046 0.000 0.889 190 R HN 0.415 nan 8.270 nan 0.000 0.396 191 T N -0.611 113.832 114.554 -0.186 0.000 2.889 191 T HA 0.222 4.571 4.350 -0.000 0.000 0.278 191 T C 1.169 175.641 174.700 -0.380 0.000 0.995 191 T CA -0.594 61.275 62.100 -0.384 0.000 0.966 191 T CB 1.585 69.965 68.868 -0.813 0.000 1.237 191 T HN 0.412 nan 8.240 nan 0.000 0.591 192 T N 0.280 114.534 114.554 -0.500 0.000 2.951 192 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 192 T C 1.032 175.626 174.700 -0.177 0.000 1.073 192 T CA 1.178 63.110 62.100 -0.280 0.000 1.134 192 T CB -0.534 68.211 68.868 -0.205 0.000 0.884 192 T HN 0.794 nan 8.240 nan 0.000 0.479 193 Y N 0.338 120.631 120.300 -0.013 0.000 2.485 193 Y HA 0.658 5.208 4.550 -0.000 0.000 0.260 193 Y C 1.037 176.934 175.900 -0.006 0.000 1.173 193 Y CA -0.915 57.180 58.100 -0.009 0.000 1.252 193 Y CB -0.407 38.047 38.460 -0.011 0.000 1.123 193 Y HN 0.188 nan 8.280 nan 0.000 0.524 194 G N -0.437 108.422 108.800 0.099 0.000 2.480 194 G HA2 0.287 4.247 3.960 -0.000 0.000 0.109 194 G HA3 0.287 4.247 3.960 -0.000 0.000 0.109 194 G C -1.702 173.226 174.900 0.047 0.000 1.172 194 G CA -0.222 44.939 45.100 0.102 0.000 1.091 194 G HN 0.140 nan 8.290 nan 0.000 0.464 195 V N 1.066 121.025 119.914 0.075 0.000 3.114 195 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 195 V C -0.085 176.047 176.094 0.062 0.000 1.168 195 V CA -0.713 61.614 62.300 0.045 0.000 1.015 195 V CB 1.877 33.724 31.823 0.039 0.000 1.050 195 V HN 0.766 nan 8.190 nan 0.000 0.433 196 L N 0.900 122.140 121.223 0.029 0.000 2.876 196 L HA 0.983 5.323 4.340 -0.000 0.000 0.227 196 L C 0.380 177.235 176.870 -0.025 0.000 2.036 196 L CA 0.087 54.940 54.840 0.021 0.000 2.532 196 L CB 1.346 43.415 42.059 0.017 0.000 2.567 196 L HN 0.928 nan 8.230 nan 0.000 0.601 197 G N -0.116 108.629 108.800 -0.090 0.000 2.169 197 G HA2 0.446 4.406 3.960 -0.000 0.000 0.286 197 G HA3 0.446 4.406 3.960 -0.000 0.000 0.286 197 G C -1.893 172.873 174.900 -0.223 0.000 1.742 197 G CA -0.469 44.501 45.100 -0.216 0.000 0.904 197 G HN 0.177 nan 8.290 nan 0.000 0.735 198 V N 1.511 121.174 119.914 -0.418 0.000 2.715 198 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 198 V C -0.025 175.925 176.094 -0.239 0.000 1.054 198 V CA -0.972 61.177 62.300 -0.252 0.000 0.928 198 V CB 2.170 33.863 31.823 -0.218 0.000 1.007 198 V HN 0.732 nan 8.190 nan 0.000 0.437 199 K N 1.959 122.317 120.400 -0.070 0.000 2.482 199 K HA 0.832 5.152 4.320 -0.000 0.000 0.251 199 K C -1.016 175.558 176.600 -0.043 0.000 0.936 199 K CA -0.463 55.793 56.287 -0.052 0.000 0.791 199 K CB 2.521 35.184 32.500 0.272 0.000 1.213 199 K HN 0.897 nan 8.250 nan 0.000 0.428 200 A N 2.622 125.266 122.820 -0.293 0.000 2.386 200 A HA 0.704 5.024 4.320 -0.000 0.000 0.311 200 A C -1.772 175.679 177.584 -0.223 0.000 1.068 200 A CA -0.635 51.335 52.037 -0.111 0.000 0.743 200 A CB 0.690 19.621 19.000 -0.115 0.000 1.258 200 A HN 0.633 nan 8.150 nan 0.000 0.429 201 Y N 2.974 123.327 120.300 0.088 0.000 2.426 201 Y HA 0.424 4.974 4.550 -0.000 0.000 0.325 201 Y C -0.247 175.729 175.900 0.127 0.000 0.989 201 Y CA -1.171 57.020 58.100 0.152 0.000 1.284 201 Y CB 1.153 39.710 38.460 0.161 0.000 1.104 201 Y HN 0.438 nan 8.280 nan 0.000 0.481 202 I N 4.110 124.819 120.570 0.231 0.000 2.312 202 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 202 I C -0.230 176.040 176.117 0.256 0.000 1.008 202 I CA -0.860 60.557 61.300 0.194 0.000 1.226 202 I CB 0.330 38.395 38.000 0.108 0.000 1.371 202 I HN 0.372 nan 8.210 nan 0.000 0.468 203 F N 7.273 127.280 119.950 0.095 0.000 2.399 203 F HA 0.536 5.063 4.527 -0.000 0.000 0.342 203 F C -0.095 175.741 175.800 0.062 0.000 1.106 203 F CA -0.041 58.010 58.000 0.085 0.000 1.196 203 F CB 0.871 39.917 39.000 0.076 0.000 1.163 203 F HN 0.349 nan 8.300 nan 0.000 0.547 204 L N 2.515 123.332 121.223 -0.677 0.000 2.974 204 L HA 0.620 4.960 4.340 -0.000 0.000 0.223 204 L C 0.992 177.426 176.870 -0.727 0.000 1.936 204 L CA -0.691 53.842 54.840 -0.512 0.000 2.503 204 L CB -0.510 41.411 42.059 -0.231 0.000 2.405 204 L HN 0.639 nan 8.230 nan 0.000 0.621 205 G N -1.309 107.253 108.800 -0.397 0.000 2.489 205 G HA2 0.425 4.385 3.960 -0.000 0.000 0.271 205 G HA3 0.425 4.385 3.960 -0.000 0.000 0.271 205 G C -0.315 174.434 174.900 -0.253 0.000 1.427 205 G CA 0.457 45.389 45.100 -0.280 0.000 1.057 205 G HN 0.683 nan 8.290 nan 0.000 0.532 206 E N -3.554 116.590 120.200 -0.094 0.000 3.427 206 E HA -0.036 4.314 4.350 -0.000 0.000 0.167 206 E C 0.035 176.644 176.600 0.014 0.000 1.742 206 E CA 0.044 56.442 56.400 -0.004 0.000 1.262 206 E CB -0.362 29.391 29.700 0.089 0.000 2.092 206 E HN 0.506 nan 8.360 nan 0.000 0.922 207 V N 1.110 121.045 119.914 0.036 0.000 5.493 207 V HA -0.123 3.997 4.120 -0.000 0.000 0.157 207 V C 0.551 176.657 176.094 0.019 0.000 0.732 207 V CA 2.065 64.383 62.300 0.030 0.000 0.552 207 V CB -3.066 28.772 31.823 0.024 0.000 0.166 207 V HN 0.541 nan 8.190 nan 0.000 0.368 208 I N 0.000 120.582 120.570 0.020 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494