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 2b64_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 IFLGEV 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 0.000 174.883 174.900 -0.029 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 N N -0.135 118.543 118.700 -0.038 0.000 3.657 3 N HA 0.452 5.192 4.740 -0.000 0.000 0.320 3 N C -0.718 174.751 175.510 -0.069 0.000 1.445 3 N CA -0.868 52.150 53.050 -0.053 0.000 0.625 3 N CB 0.573 39.026 38.487 -0.058 0.000 3.293 3 N HN 0.007 nan 8.380 nan 0.000 0.536 4 K N 0.491 120.829 120.400 -0.104 0.000 7.314 4 K HA -0.148 4.172 4.320 -0.000 0.000 0.694 4 K C -0.270 176.246 176.600 -0.140 0.000 2.568 4 K CA 0.307 56.502 56.287 -0.152 0.000 1.889 4 K CB -0.605 31.809 32.500 -0.144 0.000 2.060 4 K HN 0.506 nan 8.250 nan 0.000 0.284 5 I N 0.144 120.597 120.570 -0.196 0.000 3.233 5 I HA 0.195 4.365 4.170 -0.000 0.000 0.231 5 I C 0.787 176.852 176.117 -0.086 0.000 1.255 5 I CA -0.115 61.099 61.300 -0.143 0.000 0.809 5 I CB -0.034 37.852 38.000 -0.190 0.000 1.688 5 I HN 0.534 nan 8.210 nan 0.000 0.910 6 H N 1.949 120.931 119.070 -0.146 0.000 2.519 6 H HA 0.392 4.948 4.556 -0.000 0.000 0.316 6 H C -2.047 173.223 175.328 -0.097 0.000 1.065 6 H CA -2.233 53.712 56.048 -0.172 0.000 1.264 6 H CB 1.231 30.894 29.762 -0.166 0.000 1.413 6 H HN 0.299 nan 8.280 nan 0.000 0.465 7 P HA -0.234 nan 4.420 nan 0.000 0.216 7 P C 1.367 178.529 177.300 -0.230 0.000 1.154 7 P CA 1.488 64.440 63.100 -0.248 0.000 0.865 7 P CB 0.498 32.057 31.700 -0.235 0.000 0.789 8 I N -0.431 119.848 120.570 -0.485 0.000 2.202 8 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 8 I C 2.733 178.801 176.117 -0.082 0.000 1.091 8 I CA 1.718 62.909 61.300 -0.181 0.000 1.368 8 I CB -1.266 36.714 38.000 -0.035 0.000 1.058 8 I HN -0.017 nan 8.210 nan 0.000 0.410 9 G N 0.533 109.368 108.800 0.058 0.000 2.432 9 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 9 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 9 G C 1.313 176.232 174.900 0.031 0.000 1.135 9 G CA 0.240 45.354 45.100 0.023 0.000 0.767 9 G HN 0.386 nan 8.290 nan 0.000 0.550 10 F N 0.135 120.022 119.950 -0.105 0.000 2.663 10 F HA 0.535 5.062 4.527 -0.000 0.000 0.299 10 F C 1.733 177.477 175.800 -0.094 0.000 1.143 10 F CA -0.519 57.424 58.000 -0.095 0.000 1.387 10 F CB 0.240 39.180 39.000 -0.101 0.000 1.019 10 F HN 0.039 nan 8.300 nan 0.000 0.523 11 R N -1.227 119.125 120.500 -0.246 0.000 2.591 11 R HA 0.283 4.623 4.340 -0.000 0.000 0.288 11 R C 1.571 177.729 176.300 -0.237 0.000 0.947 11 R CA 0.210 56.138 56.100 -0.287 0.000 1.085 11 R CB 0.083 30.265 30.300 -0.197 0.000 1.618 11 R HN 0.362 nan 8.270 nan 0.000 0.524 12 L N -0.549 120.514 121.223 -0.267 0.000 2.141 12 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 12 L C 2.153 178.865 176.870 -0.264 0.000 1.094 12 L CA 1.672 56.271 54.840 -0.402 0.000 0.763 12 L CB -0.230 41.436 42.059 -0.654 0.000 0.908 12 L HN 0.334 nan 8.230 nan 0.000 0.437 13 G N -0.473 108.238 108.800 -0.149 0.000 2.448 13 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 13 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 13 G C 1.298 176.185 174.900 -0.021 0.000 1.135 13 G CA 0.406 45.488 45.100 -0.031 0.000 0.784 13 G HN 0.108 nan 8.290 nan 0.000 0.543 14 I N 0.260 120.783 120.570 -0.078 0.000 5.171 14 I HA 0.179 4.349 4.170 -0.000 0.000 0.240 14 I C 1.018 177.098 176.117 -0.061 0.000 0.879 14 I CA 0.594 61.856 61.300 -0.065 0.000 2.192 14 I CB -0.846 37.096 38.000 -0.096 0.000 1.482 14 I HN 0.052 nan 8.210 nan 0.000 0.484 15 T N 0.540 115.037 114.554 -0.094 0.000 2.806 15 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 15 T C 0.149 174.799 174.700 -0.082 0.000 0.966 15 T CA -0.450 61.602 62.100 -0.079 0.000 1.060 15 T CB 1.611 70.425 68.868 -0.090 0.000 0.927 15 T HN 0.492 nan 8.240 nan 0.000 0.485 16 R N 1.806 122.274 120.500 -0.054 0.000 1.383 16 R HA -0.131 4.209 4.340 -0.000 0.000 0.410 16 R C -1.717 174.547 176.300 -0.060 0.000 1.316 16 R CA 0.599 56.672 56.100 -0.045 0.000 1.123 16 R CB -1.278 28.993 30.300 -0.048 0.000 3.323 16 R HN 0.927 nan 8.270 nan 0.000 0.492 17 D N 3.007 123.407 120.400 -0.001 0.000 2.689 17 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 17 D C -0.148 176.199 176.300 0.078 0.000 1.113 17 D CA -0.392 53.626 54.000 0.030 0.000 1.115 17 D CB 0.250 41.212 40.800 0.269 0.000 1.334 17 D HN 0.429 nan 8.370 nan 0.000 0.621 18 W N 2.269 123.569 121.300 -0.000 0.000 1.539 18 W HA -0.114 4.546 4.660 -0.000 0.000 0.550 18 W C 0.663 177.206 176.519 0.039 0.000 0.602 18 W CA 0.522 57.867 57.345 -0.001 0.000 2.498 18 W CB -1.163 28.267 29.460 -0.050 0.000 0.954 18 W HN 0.593 nan 8.180 nan 0.000 0.176 19 E N 0.813 121.142 120.200 0.214 0.000 2.535 19 E HA -0.286 4.064 4.350 -0.000 0.000 0.249 19 E C 0.705 177.452 176.600 0.245 0.000 1.106 19 E CA 1.660 58.180 56.400 0.200 0.000 1.212 19 E CB -0.581 29.216 29.700 0.163 0.000 1.058 19 E HN 0.045 nan 8.360 nan 0.000 0.469 20 S N 0.639 116.503 115.700 0.273 0.000 2.404 20 S HA 0.280 4.750 4.470 -0.000 0.000 0.309 20 S C -0.493 174.242 174.600 0.225 0.000 1.076 20 S CA -0.431 57.958 58.200 0.315 0.000 1.095 20 S CB 0.583 63.997 63.200 0.357 0.000 0.972 20 S HN 0.137 nan 8.310 nan 0.000 0.484 21 R N 4.008 124.651 120.500 0.238 0.000 2.337 21 R HA 0.612 4.952 4.340 -0.000 0.000 0.319 21 R C -0.444 175.960 176.300 0.173 0.000 0.954 21 R CA -0.731 55.395 56.100 0.043 0.000 0.840 21 R CB 1.212 31.566 30.300 0.089 0.000 1.164 21 R HN 0.700 nan 8.270 nan 0.000 0.472 22 W N 1.703 122.971 121.300 -0.054 0.000 2.822 22 W HA 0.398 5.058 4.660 -0.000 0.000 0.438 22 W C -1.787 174.738 176.519 0.010 0.000 1.022 22 W CA -1.110 56.239 57.345 0.007 0.000 1.242 22 W CB 0.846 30.347 29.460 0.068 0.000 1.445 22 W HN 0.430 nan 8.180 nan 0.000 0.621 23 Y N 0.958 121.472 120.300 0.356 0.000 2.442 23 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 23 Y C -0.992 175.099 175.900 0.318 0.000 1.100 23 Y CA -0.641 57.541 58.100 0.136 0.000 1.034 23 Y CB 1.635 40.079 38.460 -0.026 0.000 1.285 23 Y HN 0.724 nan 8.280 nan 0.000 0.440 24 A N 3.233 126.490 122.820 0.729 0.000 2.435 24 A HA 0.694 5.014 4.320 -0.000 0.000 0.304 24 A C 0.131 177.932 177.584 0.362 0.000 1.064 24 A CA -0.069 52.297 52.037 0.548 0.000 0.727 24 A CB 1.225 20.649 19.000 0.707 0.000 1.284 24 A HN 1.023 nan 8.150 nan 0.000 0.415 25 G N 0.868 109.822 108.800 0.257 0.000 2.609 25 G HA2 0.146 4.106 3.960 -0.000 0.000 0.167 25 G HA3 0.146 4.106 3.960 -0.000 0.000 0.167 25 G C 0.883 175.873 174.900 0.149 0.000 1.668 25 G CA 1.050 46.259 45.100 0.182 0.000 0.886 25 G HN 0.669 nan 8.290 nan 0.000 0.378 26 K N -0.023 120.459 120.400 0.136 0.000 2.253 26 K HA 0.158 4.478 4.320 -0.000 0.000 0.225 26 K C 1.408 178.104 176.600 0.160 0.000 1.037 26 K CA 0.420 56.783 56.287 0.127 0.000 0.928 26 K CB -0.329 32.224 32.500 0.087 0.000 1.057 26 K HN 0.183 nan 8.250 nan 0.000 0.462 27 K N 2.028 122.510 120.400 0.136 0.000 3.129 27 K HA 0.064 4.384 4.320 -0.000 0.000 0.241 27 K C 0.078 176.774 176.600 0.161 0.000 1.239 27 K CA 0.072 56.438 56.287 0.132 0.000 1.239 27 K CB 0.302 32.859 32.500 0.095 0.000 1.347 27 K HN 0.253 nan 8.250 nan 0.000 0.435 28 Q N -2.783 117.144 119.800 0.211 0.000 1.574 28 Q HA -0.060 4.280 4.340 -0.000 0.000 0.167 28 Q C 1.255 177.431 176.000 0.292 0.000 0.649 28 Q CA -0.426 55.516 55.803 0.232 0.000 0.704 28 Q CB -0.961 27.880 28.738 0.172 0.000 1.181 28 Q HN 0.320 nan 8.270 nan 0.000 0.373 29 Y N 3.812 124.228 120.300 0.193 0.000 2.228 29 Y HA -0.325 4.225 4.550 -0.000 0.000 0.285 29 Y C 2.145 178.192 175.900 0.244 0.000 1.178 29 Y CA 2.373 60.630 58.100 0.263 0.000 1.202 29 Y CB 0.222 38.798 38.460 0.194 0.000 0.974 29 Y HN 0.277 nan 8.280 nan 0.000 0.527 30 R N -1.051 119.471 120.500 0.038 0.000 2.057 30 R HA -0.164 4.176 4.340 -0.000 0.000 0.229 30 R C 1.778 178.026 176.300 -0.087 0.000 1.136 30 R CA 1.735 57.759 56.100 -0.127 0.000 0.952 30 R CB -1.178 29.033 30.300 -0.148 0.000 0.848 30 R HN 0.386 nan 8.270 nan 0.000 0.430 31 H N 0.745 119.836 119.070 0.036 0.000 2.521 31 H HA 0.050 4.606 4.556 -0.000 0.000 0.286 31 H C 2.090 177.431 175.328 0.021 0.000 1.034 31 H CA 1.215 57.278 56.048 0.026 0.000 1.278 31 H CB 0.182 29.958 29.762 0.024 0.000 1.386 31 H HN 0.241 nan 8.280 nan 0.000 0.567 32 L N -0.383 120.926 121.223 0.143 0.000 2.162 32 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 32 L C 2.458 179.400 176.870 0.120 0.000 1.086 32 L CA 0.428 55.288 54.840 0.033 0.000 0.778 32 L CB -0.204 41.789 42.059 -0.109 0.000 0.928 32 L HN 0.121 nan 8.230 nan 0.000 0.446 33 L N -0.356 121.009 121.223 0.236 0.000 2.109 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 33 L C 2.495 179.425 176.870 0.099 0.000 1.086 33 L CA 0.831 55.803 54.840 0.220 0.000 0.760 33 L CB -0.221 41.864 42.059 0.043 0.000 0.910 33 L HN 0.251 nan 8.230 nan 0.000 0.437 34 L N -0.154 121.096 121.223 0.045 0.000 1.990 34 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 34 L C 2.495 179.401 176.870 0.059 0.000 1.072 34 L CA 1.993 56.854 54.840 0.035 0.000 0.755 34 L CB -0.303 41.772 42.059 0.027 0.000 0.889 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 E N -0.600 119.640 120.200 0.066 0.000 2.077 35 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 35 E C 1.878 178.506 176.600 0.047 0.000 0.989 35 E CA 1.466 57.892 56.400 0.042 0.000 0.800 35 E CB -0.125 29.581 29.700 0.009 0.000 0.746 35 E HN 0.586 nan 8.360 nan 0.000 0.452 36 D N -0.187 120.263 120.400 0.083 0.000 2.144 36 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 36 D C 1.826 178.195 176.300 0.114 0.000 0.984 36 D CA 0.876 54.954 54.000 0.130 0.000 0.834 36 D CB 0.177 41.149 40.800 0.288 0.000 0.955 36 D HN 0.195 nan 8.370 nan 0.000 0.465 37 Q N -0.132 119.725 119.800 0.094 0.000 2.331 37 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 37 Q C 2.117 178.150 176.000 0.055 0.000 0.944 37 Q CA 0.304 56.151 55.803 0.073 0.000 0.892 37 Q CB -0.011 28.761 28.738 0.057 0.000 0.983 37 Q HN 0.264 nan 8.270 nan 0.000 0.482 38 R N 0.457 120.986 120.500 0.048 0.000 2.148 38 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 38 R C 2.200 178.521 176.300 0.034 0.000 1.103 38 R CA 0.476 56.598 56.100 0.037 0.000 0.983 38 R CB -0.347 29.973 30.300 0.032 0.000 0.874 38 R HN 0.323 nan 8.270 nan 0.000 0.451 39 I N 0.395 120.989 120.570 0.041 0.000 2.133 39 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 39 I C 2.508 178.651 176.117 0.043 0.000 1.074 39 I CA 1.427 62.750 61.300 0.038 0.000 1.342 39 I CB -0.318 37.709 38.000 0.044 0.000 1.053 39 I HN 0.052 nan 8.210 nan 0.000 0.404 40 R N 0.740 121.274 120.500 0.056 0.000 2.120 40 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 40 R C 2.386 178.715 176.300 0.049 0.000 1.123 40 R CA 1.327 57.462 56.100 0.059 0.000 0.975 40 R CB -0.688 29.656 30.300 0.074 0.000 0.866 40 R HN 0.494 nan 8.270 nan 0.000 0.446 41 G N 0.581 109.407 108.800 0.043 0.000 2.432 41 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 41 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 41 G C 1.246 176.161 174.900 0.026 0.000 1.135 41 G CA 0.465 45.585 45.100 0.033 0.000 0.767 41 G HN 0.192 nan 8.290 nan 0.000 0.550 42 L N -0.258 120.980 121.223 0.026 0.000 2.766 42 L HA 0.428 4.768 4.340 -0.000 0.000 0.242 42 L C 2.066 178.952 176.870 0.027 0.000 1.136 42 L CA -0.204 54.650 54.840 0.022 0.000 0.933 42 L CB 0.433 42.503 42.059 0.018 0.000 1.241 42 L HN 0.182 nan 8.230 nan 0.000 0.522 43 L N -0.397 120.845 121.223 0.033 0.000 2.102 43 L HA -0.042 4.298 4.340 -0.000 0.000 0.202 43 L C 2.123 179.022 176.870 0.048 0.000 1.076 43 L CA 1.273 56.135 54.840 0.037 0.000 0.761 43 L CB 0.201 42.282 42.059 0.038 0.000 0.921 43 L HN 0.224 nan 8.230 nan 0.000 0.444 44 E N -0.280 119.951 120.200 0.051 0.000 2.338 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 44 E C 1.857 178.495 176.600 0.062 0.000 1.007 44 E CA 0.755 57.193 56.400 0.063 0.000 0.849 44 E CB 0.196 29.926 29.700 0.050 0.000 0.774 44 E HN 0.479 nan 8.360 nan 0.000 0.506 45 K N 0.171 120.595 120.400 0.039 0.000 2.166 45 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 45 K C 1.787 178.419 176.600 0.055 0.000 1.052 45 K CA 0.587 56.887 56.287 0.021 0.000 0.969 45 K CB 0.365 32.867 32.500 0.002 0.000 0.761 45 K HN -0.067 nan 8.250 nan 0.000 0.459 46 E N 0.065 120.299 120.200 0.057 0.000 2.340 46 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 46 E C 0.803 177.444 176.600 0.069 0.000 0.961 46 E CA 0.377 56.812 56.400 0.058 0.000 0.905 46 E CB 0.555 30.276 29.700 0.035 0.000 0.884 46 E HN 0.063 nan 8.360 nan 0.000 0.491 47 L N 1.188 122.454 121.223 0.072 0.000 2.783 47 L HA 0.062 4.402 4.340 -0.000 0.000 0.236 47 L C 1.208 178.127 176.870 0.082 0.000 1.225 47 L CA 0.196 55.070 54.840 0.056 0.000 1.026 47 L CB -1.222 40.859 42.059 0.036 0.000 1.314 47 L HN 0.135 nan 8.230 nan 0.000 0.489 48 Y N -0.036 120.259 120.300 -0.007 0.000 2.516 48 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 48 Y C 2.534 178.428 175.900 -0.011 0.000 1.131 48 Y CA 1.209 59.302 58.100 -0.012 0.000 1.281 48 Y CB 0.357 38.807 38.460 -0.016 0.000 1.013 48 Y HN 0.200 nan 8.280 nan 0.000 0.554 49 S N -0.141 115.489 115.700 -0.116 0.000 2.383 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 49 S C 2.226 176.723 174.600 -0.170 0.000 1.026 49 S CA 1.134 59.233 58.200 -0.169 0.000 0.981 49 S CB -0.584 62.585 63.200 -0.052 0.000 0.818 49 S HN 0.609 nan 8.310 nan 0.000 0.472 50 A N 0.208 122.963 122.820 -0.109 0.000 1.930 50 A HA 0.450 4.770 4.320 -0.000 0.000 0.215 50 A C 1.521 179.044 177.584 -0.101 0.000 1.176 50 A CA 1.011 52.999 52.037 -0.082 0.000 0.632 50 A CB -1.172 17.804 19.000 -0.040 0.000 0.819 50 A HN 1.510 nan 8.150 nan 0.000 0.445 51 G N -0.274 108.453 108.800 -0.121 0.000 2.898 51 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.267 51 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.267 51 G C 0.233 175.115 174.900 -0.029 0.000 1.061 51 G CA 0.106 45.144 45.100 -0.103 0.000 1.230 51 G HN 1.136 nan 8.290 nan 0.000 0.569 52 L N -0.053 121.174 121.223 0.007 0.000 1.902 52 L HA 0.461 4.801 4.340 -0.000 0.000 0.244 52 L C 2.232 179.126 176.870 0.039 0.000 1.047 52 L CA 1.877 56.736 54.840 0.031 0.000 1.218 52 L CB -0.819 41.271 42.059 0.050 0.000 1.076 52 L HN 2.015 nan 8.230 nan 0.000 0.558 53 A N -1.678 121.173 122.820 0.052 0.000 3.569 53 A HA 0.125 4.445 4.320 -0.000 0.000 0.195 53 A C 0.683 178.308 177.584 0.069 0.000 1.297 53 A CA 0.317 52.382 52.037 0.047 0.000 1.174 53 A CB -0.678 18.349 19.000 0.045 0.000 0.811 53 A HN 0.676 nan 8.150 nan 0.000 0.391 54 R N -0.235 120.335 120.500 0.116 0.000 2.643 54 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 54 R C -2.161 174.266 176.300 0.211 0.000 1.037 54 R CA -0.037 56.155 56.100 0.152 0.000 0.894 54 R CB 2.167 32.548 30.300 0.135 0.000 1.238 54 R HN 0.480 nan 8.270 nan 0.000 0.459 55 V N 2.644 122.666 119.914 0.181 0.000 2.376 55 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 55 V C -0.748 175.454 176.094 0.180 0.000 1.015 55 V CA -0.756 61.632 62.300 0.146 0.000 0.834 55 V CB 1.336 33.222 31.823 0.105 0.000 1.001 55 V HN 0.705 nan 8.190 nan 0.000 0.428 56 D N 5.195 125.701 120.400 0.178 0.000 2.428 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.221 56 D C -0.530 175.859 176.300 0.148 0.000 1.123 56 D CA 0.024 54.152 54.000 0.214 0.000 0.869 56 D CB 0.560 41.575 40.800 0.359 0.000 1.032 56 D HN 0.488 nan 8.370 nan 0.000 0.506 57 I N 3.351 124.034 120.570 0.187 0.000 2.389 57 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 57 I C 0.241 176.516 176.117 0.262 0.000 0.999 57 I CA -0.642 60.769 61.300 0.185 0.000 1.129 57 I CB 1.624 39.740 38.000 0.192 0.000 1.288 57 I HN 0.292 nan 8.210 nan 0.000 0.444 58 E N 5.626 125.939 120.200 0.188 0.000 2.339 58 E HA 0.785 5.135 4.350 -0.000 0.000 0.262 58 E C -0.849 175.805 176.600 0.091 0.000 0.934 58 E CA -1.114 55.417 56.400 0.217 0.000 0.802 58 E CB 2.964 32.760 29.700 0.159 0.000 1.275 58 E HN 0.406 nan 8.360 nan 0.000 0.427 59 R N -0.758 119.801 120.500 0.098 0.000 2.712 59 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 59 R C -1.278 175.053 176.300 0.052 0.000 1.032 59 R CA 0.110 56.196 56.100 -0.024 0.000 0.874 59 R CB 1.488 31.619 30.300 -0.281 0.000 1.256 59 R HN 0.596 nan 8.270 nan 0.000 0.468 60 A N 0.361 123.185 122.820 0.007 0.000 1.621 60 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 60 A C -0.732 176.853 177.584 0.001 0.000 1.760 60 A CA 0.693 52.747 52.037 0.027 0.000 1.251 60 A CB 0.595 19.608 19.000 0.022 0.000 1.168 60 A HN 0.694 nan 8.150 nan 0.000 0.463 61 A N 0.431 123.239 122.820 -0.020 0.000 3.307 61 A HA 0.535 4.855 4.320 -0.000 0.000 0.289 61 A C -0.439 177.122 177.584 -0.037 0.000 1.138 61 A CA 0.544 52.565 52.037 -0.026 0.000 0.860 61 A CB -0.082 18.907 19.000 -0.018 0.000 1.318 61 A HN 0.622 nan 8.150 nan 0.000 0.551 62 D N 0.350 120.714 120.400 -0.058 0.000 3.026 62 D HA -0.137 4.503 4.640 -0.000 0.000 0.248 62 D C -0.061 176.207 176.300 -0.052 0.000 1.100 62 D CA 1.266 55.228 54.000 -0.063 0.000 0.855 62 D CB -0.516 40.257 40.800 -0.046 0.000 1.011 62 D HN 0.628 nan 8.370 nan 0.000 0.423 63 N N -0.465 118.198 118.700 -0.061 0.000 2.182 63 N HA 0.011 4.751 4.740 -0.000 0.000 0.262 63 N C -0.360 175.122 175.510 -0.047 0.000 1.063 63 N CA 0.963 53.986 53.050 -0.044 0.000 0.787 63 N CB 0.948 39.419 38.487 -0.028 0.000 1.699 63 N HN 0.178 nan 8.380 nan 0.000 0.616 64 V N 1.938 121.813 119.914 -0.065 0.000 3.625 64 V HA -0.228 3.892 4.120 -0.000 0.000 0.501 64 V C 1.366 177.447 176.094 -0.021 0.000 0.682 64 V CA 0.477 62.741 62.300 -0.061 0.000 2.035 64 V CB -1.680 30.099 31.823 -0.074 0.000 2.457 64 V HN 0.462 nan 8.190 nan 0.000 0.508 65 A N 4.270 127.093 122.820 0.004 0.000 1.832 65 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 65 A C 1.105 178.697 177.584 0.013 0.000 1.204 65 A CA 1.371 53.419 52.037 0.019 0.000 0.606 65 A CB -0.047 18.980 19.000 0.045 0.000 0.849 65 A HN 2.298 nan 8.150 nan 0.000 0.445 66 V N -0.128 119.800 119.914 0.024 0.000 3.480 66 V HA -0.142 3.978 4.120 -0.000 0.000 0.494 66 V C -0.535 175.544 176.094 -0.024 0.000 0.682 66 V CA 0.985 63.290 62.300 0.008 0.000 2.039 66 V CB -1.927 29.894 31.823 -0.002 0.000 2.474 66 V HN 0.773 nan 8.190 nan 0.000 0.505 67 T N 4.834 119.349 114.554 -0.064 0.000 3.160 67 T HA 0.440 4.790 4.350 -0.000 0.000 0.344 67 T C -0.390 174.050 174.700 -0.433 0.000 0.981 67 T CA -0.549 61.436 62.100 -0.191 0.000 1.170 67 T CB 1.327 70.115 68.868 -0.134 0.000 1.016 67 T HN 0.661 nan 8.240 nan 0.000 0.492 68 V N 4.504 124.236 119.914 -0.304 0.000 2.408 68 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 68 V C 0.347 176.262 176.094 -0.298 0.000 1.047 68 V CA -0.655 61.496 62.300 -0.248 0.000 0.937 68 V CB -0.269 31.502 31.823 -0.087 0.000 0.999 68 V HN 0.769 nan 8.190 nan 0.000 0.472 69 H N 4.169 123.255 119.070 0.027 0.000 2.761 69 H HA 0.512 5.068 4.556 -0.000 0.000 0.284 69 H C -0.434 174.901 175.328 0.012 0.000 1.105 69 H CA -0.231 55.828 56.048 0.019 0.000 1.352 69 H CB 1.345 31.120 29.762 0.022 0.000 1.423 69 H HN 0.431 nan 8.280 nan 0.000 0.464 70 V N 1.485 121.446 119.914 0.080 0.000 2.823 70 V HA 0.288 4.407 4.120 -0.000 0.000 0.312 70 V C 1.144 177.256 176.094 0.029 0.000 1.072 70 V CA -0.621 61.703 62.300 0.039 0.000 0.937 70 V CB 1.858 33.686 31.823 0.009 0.000 1.013 70 V HN 0.817 nan 8.190 nan 0.000 0.430 71 A N 2.568 125.395 122.820 0.010 0.000 1.969 71 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 71 A C 0.948 178.527 177.584 -0.007 0.000 1.169 71 A CA 1.144 53.181 52.037 0.000 0.000 0.635 71 A CB -0.106 18.887 19.000 -0.011 0.000 0.810 71 A HN 0.742 nan 8.150 nan 0.000 0.445 72 K N -0.101 120.290 120.400 -0.015 0.000 2.521 72 K HA 0.303 4.623 4.320 -0.000 0.000 0.248 72 K C -2.413 174.178 176.600 -0.015 0.000 0.978 72 K CA -1.680 54.596 56.287 -0.019 0.000 0.947 72 K CB 2.150 34.630 32.500 -0.032 0.000 1.165 72 K HN 0.085 nan 8.250 nan 0.000 0.445 73 P HA 0.003 nan 4.420 nan 0.000 0.234 73 P C 1.124 178.418 177.300 -0.011 0.000 1.175 73 P CA 0.389 63.484 63.100 -0.009 0.000 0.801 73 P CB 0.475 32.174 31.700 -0.003 0.000 0.891 74 G N 0.795 109.589 108.800 -0.011 0.000 2.432 74 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 74 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 74 G C 1.509 176.402 174.900 -0.012 0.000 1.135 74 G CA 0.654 45.748 45.100 -0.011 0.000 0.767 74 G HN 0.173 nan 8.290 nan 0.000 0.550 75 V N 0.706 120.611 119.914 -0.016 0.000 2.548 75 V HA -0.100 4.020 4.120 -0.000 0.000 0.249 75 V C 2.902 178.988 176.094 -0.014 0.000 1.055 75 V CA 1.163 63.453 62.300 -0.017 0.000 1.065 75 V CB -0.012 31.796 31.823 -0.026 0.000 0.681 75 V HN 0.249 nan 8.190 nan 0.000 0.462 76 V N -0.234 119.672 119.914 -0.014 0.000 2.667 76 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 76 V C 2.224 178.312 176.094 -0.010 0.000 1.065 76 V CA 1.268 63.561 62.300 -0.011 0.000 1.083 76 V CB -0.490 31.325 31.823 -0.014 0.000 0.692 76 V HN 0.386 nan 8.190 nan 0.000 0.468 77 I N -0.163 120.402 120.570 -0.009 0.000 2.339 77 I HA 0.284 4.454 4.170 -0.000 0.000 0.245 77 I C 1.394 177.507 176.117 -0.007 0.000 1.096 77 I CA 1.685 62.981 61.300 -0.008 0.000 1.408 77 I CB -1.279 36.717 38.000 -0.007 0.000 1.092 77 I HN 0.498 nan 8.210 nan 0.000 0.423 78 G N 1.875 110.671 108.800 -0.007 0.000 2.526 78 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.250 78 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.250 78 G C 0.068 174.965 174.900 -0.006 0.000 1.289 78 G CA -0.312 44.784 45.100 -0.006 0.000 0.947 78 G HN 0.485 nan 8.290 nan 0.000 0.517 79 R N 0.733 121.230 120.500 -0.005 0.000 3.247 79 R HA 0.495 4.835 4.340 -0.000 0.000 0.212 79 R C 1.333 177.631 176.300 -0.004 0.000 1.604 79 R CA 0.671 56.768 56.100 -0.004 0.000 1.279 79 R CB -0.133 30.165 30.300 -0.004 0.000 1.277 79 R HN 2.569 nan 8.270 nan 0.000 0.669 80 G N 0.925 109.722 108.800 -0.004 0.000 3.079 80 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 80 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 80 G C 0.528 175.426 174.900 -0.004 0.000 1.335 80 G CA -0.257 44.840 45.100 -0.003 0.000 0.822 80 G HN 1.127 nan 8.290 nan 0.000 0.545 81 G N 0.154 108.952 108.800 -0.004 0.000 4.713 81 G HA2 0.544 4.504 3.960 -0.000 0.000 0.227 81 G HA3 0.544 4.504 3.960 -0.000 0.000 0.227 81 G C 0.270 175.168 174.900 -0.003 0.000 2.776 81 G CA 1.119 46.217 45.100 -0.004 0.000 0.692 81 G HN 1.117 nan 8.290 nan 0.000 0.221 82 E N -0.169 120.029 120.200 -0.003 0.000 2.102 82 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 82 E C 2.089 178.688 176.600 -0.002 0.000 0.971 82 E CA 0.461 56.859 56.400 -0.003 0.000 0.821 82 E CB 0.099 29.797 29.700 -0.002 0.000 0.777 82 E HN 0.169 nan 8.360 nan 0.000 0.460 83 R N 0.682 121.180 120.500 -0.003 0.000 2.119 83 R HA 0.219 4.559 4.340 -0.000 0.000 0.222 83 R C 1.978 178.276 176.300 -0.004 0.000 1.088 83 R CA 0.803 56.902 56.100 -0.003 0.000 0.984 83 R CB -0.411 29.887 30.300 -0.004 0.000 0.884 83 R HN 0.405 nan 8.270 nan 0.000 0.447 84 I N 0.229 120.796 120.570 -0.005 0.000 3.444 84 I HA -0.084 4.086 4.170 -0.000 0.000 0.287 84 I C 1.602 177.716 176.117 -0.005 0.000 1.302 84 I CA 0.506 61.802 61.300 -0.006 0.000 1.368 84 I CB 0.017 38.013 38.000 -0.007 0.000 1.048 84 I HN 0.083 nan 8.210 nan 0.000 0.487 85 R N -0.196 120.302 120.500 -0.004 0.000 2.087 85 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 85 R C 1.871 178.169 176.300 -0.003 0.000 1.137 85 R CA 1.527 57.625 56.100 -0.004 0.000 1.022 85 R CB -0.744 29.554 30.300 -0.003 0.000 0.920 85 R HN 0.135 nan 8.270 nan 0.000 0.451 86 V N 1.648 121.561 119.914 -0.002 0.000 2.343 86 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 86 V C 2.229 178.323 176.094 -0.000 0.000 1.051 86 V CA 1.778 64.078 62.300 -0.001 0.000 1.036 86 V CB -0.516 31.307 31.823 0.001 0.000 0.654 86 V HN 0.251 nan 8.190 nan 0.000 0.451 87 L N -0.585 120.638 121.223 -0.000 0.000 2.217 87 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 87 L C 2.599 179.468 176.870 -0.002 0.000 1.107 87 L CA 1.258 56.098 54.840 0.001 0.000 0.783 87 L CB -0.500 41.560 42.059 0.001 0.000 0.919 87 L HN 0.184 nan 8.230 nan 0.000 0.442 88 R N -0.122 120.376 120.500 -0.004 0.000 2.236 88 R HA -0.107 4.233 4.340 -0.000 0.000 0.208 88 R C 2.130 178.426 176.300 -0.005 0.000 1.036 88 R CA 0.619 56.716 56.100 -0.005 0.000 1.001 88 R CB 0.210 30.507 30.300 -0.006 0.000 0.896 88 R HN 0.392 nan 8.270 nan 0.000 0.464 89 E N 0.210 120.408 120.200 -0.004 0.000 2.079 89 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 89 E C 1.197 177.795 176.600 -0.003 0.000 0.961 89 E CA 0.276 56.674 56.400 -0.004 0.000 0.823 89 E CB 0.195 29.893 29.700 -0.003 0.000 0.789 89 E HN 0.209 nan 8.360 nan 0.000 0.459 90 E N 1.000 121.199 120.200 -0.002 0.000 2.273 90 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 90 E C 2.223 178.823 176.600 -0.001 0.000 1.002 90 E CA 0.809 57.209 56.400 -0.000 0.000 0.828 90 E CB -0.110 29.591 29.700 0.002 0.000 0.747 90 E HN 0.375 nan 8.360 nan 0.000 0.491 91 L N -0.327 120.894 121.223 -0.002 0.000 2.217 91 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 91 L C 2.145 179.011 176.870 -0.008 0.000 1.107 91 L CA 1.234 56.072 54.840 -0.004 0.000 0.783 91 L CB -0.084 41.971 42.059 -0.005 0.000 0.919 91 L HN -0.048 nan 8.230 nan 0.000 0.442 92 A N -0.679 122.136 122.820 -0.008 0.000 2.169 92 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 92 A C 2.144 179.722 177.584 -0.010 0.000 1.153 92 A CA 0.589 52.620 52.037 -0.010 0.000 0.756 92 A CB -0.199 18.795 19.000 -0.010 0.000 0.813 92 A HN 0.321 nan 8.150 nan 0.000 0.471 93 K N -0.685 119.711 120.400 -0.007 0.000 2.202 93 K HA 0.181 4.501 4.320 -0.000 0.000 0.201 93 K C 1.812 178.409 176.600 -0.005 0.000 1.051 93 K CA 0.501 56.785 56.287 -0.006 0.000 0.977 93 K CB -0.397 32.101 32.500 -0.003 0.000 0.792 93 K HN 0.507 nan 8.250 nan 0.000 0.469 94 L N 1.516 122.737 121.223 -0.003 0.000 2.072 94 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 94 L C 0.873 177.740 176.870 -0.004 0.000 1.079 94 L CA 1.092 55.932 54.840 -0.001 0.000 0.752 94 L CB 0.088 42.149 42.059 0.003 0.000 0.906 94 L HN 0.168 nan 8.230 nan 0.000 0.436 95 T N -3.546 111.002 114.554 -0.010 0.000 2.824 95 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 95 T C 0.525 175.212 174.700 -0.021 0.000 0.993 95 T CA -0.288 61.801 62.100 -0.018 0.000 0.967 95 T CB 1.626 70.479 68.868 -0.025 0.000 0.960 95 T HN 0.134 nan 8.240 nan 0.000 0.441 96 G N 2.247 111.032 108.800 -0.025 0.000 3.375 96 G HA2 0.205 4.165 3.960 -0.000 0.000 0.247 96 G HA3 0.205 4.165 3.960 -0.000 0.000 0.247 96 G C 0.856 175.738 174.900 -0.029 0.000 1.343 96 G CA -0.463 44.622 45.100 -0.025 0.000 1.368 96 G HN 0.681 nan 8.290 nan 0.000 0.549 97 K N 0.430 120.811 120.400 -0.032 0.000 2.380 97 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 97 K C 0.800 177.380 176.600 -0.034 0.000 1.201 97 K CA 0.144 56.408 56.287 -0.039 0.000 0.916 97 K CB 0.115 32.583 32.500 -0.054 0.000 1.187 97 K HN 0.541 nan 8.250 nan 0.000 0.498 98 N N 1.397 120.081 118.700 -0.028 0.000 4.054 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.317 98 N C -0.589 174.907 175.510 -0.025 0.000 2.176 98 N CA 0.761 53.798 53.050 -0.023 0.000 3.071 98 N CB -0.767 37.709 38.487 -0.018 0.000 0.268 98 N HN 0.024 nan 8.380 nan 0.000 0.822 99 V N -0.408 119.494 119.914 -0.020 0.000 3.141 99 V HA 0.957 5.077 4.120 -0.000 0.000 0.312 99 V C 0.050 176.136 176.094 -0.014 0.000 1.157 99 V CA -0.235 62.053 62.300 -0.019 0.000 1.041 99 V CB 1.726 33.537 31.823 -0.020 0.000 1.071 99 V HN 1.272 nan 8.190 nan 0.000 0.441 100 A N 3.277 126.091 122.820 -0.012 0.000 2.276 100 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 100 A C -0.457 177.120 177.584 -0.010 0.000 1.235 100 A CA -0.496 51.536 52.037 -0.009 0.000 0.867 100 A CB 0.402 19.398 19.000 -0.007 0.000 1.137 100 A HN 1.220 nan 8.150 nan 0.000 0.527 101 L N 3.764 124.981 121.223 -0.011 0.000 2.278 101 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 101 L C -0.799 176.060 176.870 -0.018 0.000 1.072 101 L CA -0.352 54.478 54.840 -0.015 0.000 0.819 101 L CB 0.358 42.409 42.059 -0.013 0.000 1.176 101 L HN 0.683 nan 8.230 nan 0.000 0.435 102 N N 4.453 123.136 118.700 -0.028 0.000 2.399 102 N HA 0.403 5.143 4.740 -0.000 0.000 0.280 102 N C -1.086 174.392 175.510 -0.053 0.000 1.008 102 N CA -0.392 52.639 53.050 -0.032 0.000 0.894 102 N CB 2.328 40.798 38.487 -0.028 0.000 1.273 102 N HN 0.168 nan 8.380 nan 0.000 0.486 103 V N 1.748 121.639 119.914 -0.039 0.000 2.483 103 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 103 V C -0.065 176.012 176.094 -0.028 0.000 1.035 103 V CA -0.691 61.583 62.300 -0.043 0.000 0.896 103 V CB 1.702 33.509 31.823 -0.025 0.000 0.986 103 V HN 0.494 nan 8.190 nan 0.000 0.447 104 Q N 2.170 121.954 119.800 -0.028 0.000 2.304 104 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 104 Q C -0.794 175.238 176.000 0.053 0.000 1.035 104 Q CA -0.524 55.296 55.803 0.029 0.000 0.781 104 Q CB 3.001 31.790 28.738 0.085 0.000 1.261 104 Q HN 0.819 nan 8.270 nan 0.000 0.444 105 E N 2.141 122.367 120.200 0.042 0.000 2.324 105 E HA 0.178 4.528 4.350 -0.000 0.000 0.271 105 E C -0.552 176.077 176.600 0.048 0.000 1.028 105 E CA -0.283 56.138 56.400 0.036 0.000 0.890 105 E CB 0.814 30.526 29.700 0.019 0.000 1.004 105 E HN 0.287 nan 8.360 nan 0.000 0.431 106 V N 4.456 124.398 119.914 0.047 0.000 3.319 106 V HA -0.093 4.027 4.120 -0.000 0.000 0.303 106 V C 1.125 177.229 176.094 0.016 0.000 1.094 106 V CA -0.142 62.181 62.300 0.037 0.000 1.106 106 V CB 1.366 33.210 31.823 0.034 0.000 1.099 106 V HN 0.834 nan 8.190 nan 0.000 0.476 107 Q N 1.077 120.887 119.800 0.015 0.000 1.990 107 Q HA 0.029 4.369 4.340 -0.000 0.000 0.200 107 Q C 0.414 176.414 176.000 -0.000 0.000 0.980 107 Q CA 1.490 57.296 55.803 0.004 0.000 0.832 107 Q CB -0.049 28.686 28.738 -0.005 0.000 0.897 107 Q HN 0.726 nan 8.270 nan 0.000 0.427 108 N N -1.636 117.061 118.700 -0.004 0.000 2.452 108 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 108 N C -2.586 172.918 175.510 -0.009 0.000 1.078 108 N CA -1.327 51.719 53.050 -0.007 0.000 0.947 108 N CB 1.946 40.427 38.487 -0.009 0.000 1.655 108 N HN -0.213 nan 8.380 nan 0.000 0.490 109 P HA 0.032 nan 4.420 nan 0.000 0.237 109 P C 0.170 177.459 177.300 -0.018 0.000 1.178 109 P CA 0.704 63.795 63.100 -0.015 0.000 0.766 109 P CB 0.538 32.227 31.700 -0.019 0.000 0.876 110 N N -0.029 118.662 118.700 -0.016 0.000 2.354 110 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 110 N C 1.774 177.276 175.510 -0.014 0.000 1.021 110 N CA 0.718 53.759 53.050 -0.015 0.000 0.887 110 N CB -0.678 37.801 38.487 -0.013 0.000 0.974 110 N HN 0.240 nan 8.380 nan 0.000 0.437 111 L N -0.227 120.988 121.223 -0.014 0.000 2.240 111 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 111 L C 0.455 177.314 176.870 -0.019 0.000 1.106 111 L CA 0.452 55.283 54.840 -0.016 0.000 0.793 111 L CB -0.231 41.816 42.059 -0.020 0.000 0.927 111 L HN -0.110 nan 8.230 nan 0.000 0.446 112 S N -0.160 115.527 115.700 -0.021 0.000 2.537 112 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 112 S C 0.925 175.501 174.600 -0.039 0.000 1.272 112 S CA -0.073 58.111 58.200 -0.026 0.000 1.050 112 S CB 2.000 65.189 63.200 -0.019 0.000 0.961 112 S HN 0.243 nan 8.310 nan 0.000 0.496 113 A N 4.512 127.299 122.820 -0.056 0.000 1.956 113 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 113 A C -0.893 176.606 177.584 -0.142 0.000 1.188 113 A CA 0.391 52.368 52.037 -0.101 0.000 0.675 113 A CB -1.371 17.553 19.000 -0.126 0.000 0.845 113 A HN 0.574 nan 8.150 nan 0.000 0.455 114 P HA -0.031 nan 4.420 nan 0.000 0.234 114 P C 1.045 178.298 177.300 -0.080 0.000 1.167 114 P CA 0.729 63.754 63.100 -0.124 0.000 0.763 114 P CB 0.043 31.700 31.700 -0.071 0.000 0.835 115 L N -2.089 119.098 121.223 -0.059 0.000 2.316 115 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 115 L C 2.098 178.943 176.870 -0.042 0.000 1.070 115 L CA 0.549 55.365 54.840 -0.039 0.000 0.820 115 L CB -0.440 41.603 42.059 -0.027 0.000 0.992 115 L HN -0.201 nan 8.230 nan 0.000 0.466 116 V N 0.226 120.109 119.914 -0.051 0.000 2.548 116 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 116 V C 2.696 178.757 176.094 -0.054 0.000 1.055 116 V CA 1.568 63.841 62.300 -0.045 0.000 1.065 116 V CB -0.524 31.274 31.823 -0.042 0.000 0.681 116 V HN 0.417 nan 8.190 nan 0.000 0.462 117 A N -0.973 121.795 122.820 -0.087 0.000 1.933 117 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 117 A C 2.210 179.734 177.584 -0.099 0.000 1.175 117 A CA 1.786 53.758 52.037 -0.108 0.000 0.628 117 A CB -0.414 18.485 19.000 -0.168 0.000 0.814 117 A HN 0.569 nan 8.150 nan 0.000 0.444 118 Q N -1.100 118.651 119.800 -0.082 0.000 2.020 118 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 118 Q C 2.389 178.387 176.000 -0.004 0.000 0.982 118 Q CA 1.740 57.519 55.803 -0.041 0.000 0.838 118 Q CB -0.197 28.544 28.738 0.005 0.000 0.899 118 Q HN 0.587 nan 8.270 nan 0.000 0.423 119 R N 0.340 120.837 120.500 -0.004 0.000 2.119 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 119 R C 1.888 178.209 176.300 0.034 0.000 1.146 119 R CA 1.857 57.966 56.100 0.014 0.000 0.962 119 R CB -0.702 29.597 30.300 -0.002 0.000 0.863 119 R HN 0.127 nan 8.270 nan 0.000 0.442 120 V N 0.322 120.245 119.914 0.016 0.000 2.346 120 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 120 V C 2.382 178.492 176.094 0.026 0.000 1.037 120 V CA 1.652 63.972 62.300 0.035 0.000 1.029 120 V CB -0.938 30.895 31.823 0.017 0.000 0.663 120 V HN 0.535 nan 8.190 nan 0.000 0.454 121 A N -0.186 122.622 122.820 -0.020 0.000 1.940 121 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 121 A C 2.150 179.710 177.584 -0.040 0.000 1.176 121 A CA 1.935 53.941 52.037 -0.052 0.000 0.631 121 A CB -0.438 18.491 19.000 -0.119 0.000 0.814 121 A HN 0.639 nan 8.150 nan 0.000 0.446 122 E N -0.716 119.483 120.200 -0.002 0.000 2.158 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 122 E C 2.187 178.800 176.600 0.021 0.000 0.982 122 E CA 0.843 57.256 56.400 0.021 0.000 0.823 122 E CB -0.129 29.625 29.700 0.090 0.000 0.766 122 E HN 0.714 nan 8.360 nan 0.000 0.468 123 Q N 0.335 120.185 119.800 0.082 0.000 2.167 123 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 123 Q C 2.153 178.115 176.000 -0.063 0.000 0.970 123 Q CA 0.878 56.793 55.803 0.186 0.000 0.855 123 Q CB 0.005 28.981 28.738 0.397 0.000 0.911 123 Q HN 0.345 nan 8.270 nan 0.000 0.438 124 I N 1.032 121.584 120.570 -0.030 0.000 2.454 124 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 124 I C 1.859 177.879 176.117 -0.162 0.000 1.156 124 I CA 0.842 62.097 61.300 -0.075 0.000 1.433 124 I CB -0.206 37.777 38.000 -0.028 0.000 1.082 124 I HN 0.140 nan 8.210 nan 0.000 0.432 125 E N 1.107 121.213 120.200 -0.157 0.000 2.268 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 125 E C 1.758 178.228 176.600 -0.217 0.000 0.995 125 E CA 0.860 57.161 56.400 -0.164 0.000 0.836 125 E CB -0.130 29.504 29.700 -0.110 0.000 0.763 125 E HN 0.565 nan 8.360 nan 0.000 0.491 126 R N 0.250 120.532 120.500 -0.364 0.000 2.362 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.227 126 R C -0.321 175.520 176.300 -0.766 0.000 0.905 126 R CA -0.207 55.586 56.100 -0.513 0.000 1.067 126 R CB 0.367 30.358 30.300 -0.515 0.000 1.078 126 R HN -0.031 nan 8.270 nan 0.000 0.516 127 R N 0.550 120.683 120.500 -0.613 0.000 2.650 127 R HA -0.150 4.189 4.340 -0.000 0.000 0.315 127 R C -1.296 174.781 176.300 -0.371 0.000 0.986 127 R CA 0.346 56.231 56.100 -0.357 0.000 0.744 127 R CB -1.556 28.652 30.300 -0.153 0.000 2.072 127 R HN 0.007 nan 8.270 nan 0.000 0.477 128 F N 0.125 120.100 119.950 0.040 0.000 2.639 128 F HA 0.650 5.177 4.527 -0.000 0.000 0.339 128 F C 0.865 176.686 175.800 0.036 0.000 1.071 128 F CA -1.262 56.757 58.000 0.031 0.000 0.994 128 F CB 0.775 39.787 39.000 0.020 0.000 1.341 128 F HN 0.322 nan 8.300 nan 0.000 0.498 129 A N 0.898 123.868 122.820 0.251 0.000 2.500 129 A HA 0.370 4.690 4.320 -0.000 0.000 0.285 129 A C 0.845 178.511 177.584 0.136 0.000 1.183 129 A CA -0.149 51.973 52.037 0.141 0.000 0.851 129 A CB -0.691 18.363 19.000 0.090 0.000 1.091 129 A HN 0.660 nan 8.150 nan 0.000 0.521 130 V N 4.170 124.158 119.914 0.122 0.000 2.427 130 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 130 V C 2.603 178.744 176.094 0.079 0.000 1.051 130 V CA 2.232 64.596 62.300 0.108 0.000 1.048 130 V CB -0.939 30.946 31.823 0.103 0.000 0.666 130 V HN 1.034 nan 8.190 nan 0.000 0.456 131 R N 0.373 120.914 120.500 0.069 0.000 2.083 131 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 131 R C 2.554 178.876 176.300 0.036 0.000 1.137 131 R CA 1.991 58.123 56.100 0.053 0.000 0.951 131 R CB -0.301 30.030 30.300 0.052 0.000 0.851 131 R HN 0.381 nan 8.270 nan 0.000 0.434 132 R N -0.182 120.340 120.500 0.036 0.000 2.090 132 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 132 R C 2.048 178.353 176.300 0.009 0.000 1.110 132 R CA 1.275 57.385 56.100 0.016 0.000 0.973 132 R CB -0.211 30.097 30.300 0.013 0.000 0.869 132 R HN 0.341 nan 8.270 nan 0.000 0.440 133 A N 0.489 123.328 122.820 0.031 0.000 2.067 133 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 133 A C 1.872 179.468 177.584 0.020 0.000 1.158 133 A CA 0.915 52.970 52.037 0.029 0.000 0.661 133 A CB -0.222 18.833 19.000 0.091 0.000 0.801 133 A HN 0.246 nan 8.150 nan 0.000 0.452 134 I N -0.385 120.198 120.570 0.021 0.000 2.277 134 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 134 I C 2.295 178.401 176.117 -0.019 0.000 1.094 134 I CA 1.426 62.729 61.300 0.005 0.000 1.393 134 I CB -0.196 37.812 38.000 0.013 0.000 1.078 134 I HN 0.186 nan 8.210 nan 0.000 0.417 135 K N -0.148 120.239 120.400 -0.022 0.000 2.097 135 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 135 K C 2.101 178.682 176.600 -0.032 0.000 1.049 135 K CA 1.328 57.594 56.287 -0.035 0.000 0.933 135 K CB -0.108 32.374 32.500 -0.030 0.000 0.717 135 K HN 0.418 nan 8.250 nan 0.000 0.442 136 Q N -0.280 119.504 119.800 -0.027 0.000 2.079 136 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 136 Q C 2.075 178.058 176.000 -0.028 0.000 0.974 136 Q CA 1.479 57.264 55.803 -0.031 0.000 0.840 136 Q CB -0.062 28.652 28.738 -0.039 0.000 0.898 136 Q HN 0.313 nan 8.270 nan 0.000 0.430 137 A N 0.135 122.942 122.820 -0.023 0.000 1.897 137 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 137 A C 2.310 179.881 177.584 -0.022 0.000 1.181 137 A CA 0.911 52.935 52.037 -0.020 0.000 0.620 137 A CB -0.601 18.391 19.000 -0.014 0.000 0.821 137 A HN 0.193 nan 8.150 nan 0.000 0.443 138 V N 0.216 120.113 119.914 -0.028 0.000 2.332 138 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 138 V C 2.795 178.872 176.094 -0.027 0.000 1.055 138 V CA 2.149 64.429 62.300 -0.033 0.000 1.038 138 V CB -0.705 31.082 31.823 -0.060 0.000 0.651 138 V HN 0.544 nan 8.190 nan 0.000 0.450 139 Q N -0.274 119.508 119.800 -0.029 0.000 1.993 139 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 139 Q C 2.471 178.460 176.000 -0.017 0.000 0.984 139 Q CA 1.622 57.411 55.803 -0.023 0.000 0.837 139 Q CB -0.458 28.265 28.738 -0.025 0.000 0.902 139 Q HN 0.501 nan 8.270 nan 0.000 0.423 140 R N 0.345 120.834 120.500 -0.019 0.000 2.200 140 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 140 R C 2.128 178.420 176.300 -0.013 0.000 1.127 140 R CA 0.749 56.839 56.100 -0.017 0.000 0.989 140 R CB 0.085 30.372 30.300 -0.021 0.000 0.869 140 R HN 0.085 nan 8.270 nan 0.000 0.459 141 V N 0.585 120.493 119.914 -0.010 0.000 2.273 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.242 141 V C 2.226 178.322 176.094 0.005 0.000 1.035 141 V CA 1.732 64.030 62.300 -0.004 0.000 1.013 141 V CB -0.305 31.518 31.823 -0.001 0.000 0.652 141 V HN 0.333 nan 8.190 nan 0.000 0.452 142 M N 0.265 119.870 119.600 0.007 0.000 2.200 142 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 142 M C 1.944 178.251 176.300 0.010 0.000 1.066 142 M CA 1.868 57.178 55.300 0.016 0.000 1.127 142 M CB -0.677 31.932 32.600 0.015 0.000 1.379 142 M HN 0.365 nan 8.290 nan 0.000 0.420 143 E N -0.064 120.137 120.200 0.001 0.000 2.038 143 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 143 E C 0.446 177.046 176.600 0.000 0.000 1.000 143 E CA 1.442 57.842 56.400 -0.001 0.000 0.803 143 E CB -0.150 29.546 29.700 -0.007 0.000 0.750 143 E HN 0.641 nan 8.360 nan 0.000 0.448 144 S N 0.014 115.713 115.700 -0.002 0.000 4.069 144 S HA 0.374 4.844 4.470 -0.000 0.000 0.192 144 S C 0.227 174.826 174.600 -0.001 0.000 1.441 144 S CA -0.021 58.178 58.200 -0.003 0.000 0.994 144 S CB 0.104 63.300 63.200 -0.007 0.000 1.456 144 S HN 0.449 nan 8.310 nan 0.000 0.458 145 G N 0.250 109.052 108.800 0.003 0.000 2.694 145 G HA2 0.363 4.323 3.960 -0.000 0.000 0.247 145 G HA3 0.363 4.323 3.960 -0.000 0.000 0.247 145 G C -0.109 174.795 174.900 0.007 0.000 0.989 145 G CA -0.302 44.801 45.100 0.004 0.000 1.252 145 G HN 1.733 nan 8.290 nan 0.000 0.483 146 A N 2.028 124.860 122.820 0.020 0.000 2.564 146 A HA 0.890 5.210 4.320 -0.000 0.000 0.291 146 A C 0.534 178.159 177.584 0.068 0.000 1.102 146 A CA -0.131 51.926 52.037 0.034 0.000 0.660 146 A CB 0.864 19.887 19.000 0.039 0.000 1.283 146 A HN 0.469 nan 8.150 nan 0.000 0.430 147 K N -0.157 120.316 120.400 0.122 0.000 2.358 147 K HA 0.411 4.731 4.320 -0.000 0.000 0.200 147 K C 0.566 177.306 176.600 0.232 0.000 1.030 147 K CA 0.979 57.397 56.287 0.218 0.000 1.097 147 K CB 1.184 33.918 32.500 0.389 0.000 0.862 147 K HN 1.313 nan 8.250 nan 0.000 0.534 148 G N 0.079 108.990 108.800 0.184 0.000 2.322 148 G HA2 0.538 4.498 3.960 -0.000 0.000 0.295 148 G HA3 0.538 4.498 3.960 -0.000 0.000 0.295 148 G C -1.868 173.098 174.900 0.110 0.000 1.369 148 G CA -0.215 44.965 45.100 0.132 0.000 0.821 148 G HN 0.096 nan 8.290 nan 0.000 0.536 149 A N 0.016 122.881 122.820 0.076 0.000 2.512 149 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 149 A C -1.026 176.581 177.584 0.038 0.000 1.054 149 A CA -0.401 51.673 52.037 0.060 0.000 0.756 149 A CB 1.779 20.792 19.000 0.021 0.000 1.293 149 A HN 0.832 nan 8.150 nan 0.000 0.395 150 K N 2.128 122.588 120.400 0.099 0.000 2.507 150 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 150 K C -1.851 174.839 176.600 0.150 0.000 0.943 150 K CA -0.443 55.902 56.287 0.096 0.000 0.794 150 K CB 2.180 34.790 32.500 0.185 0.000 1.188 150 K HN 0.525 nan 8.250 nan 0.000 0.428 151 V N 5.873 125.820 119.914 0.055 0.000 2.531 151 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 151 V C -0.554 175.612 176.094 0.120 0.000 1.034 151 V CA -0.772 61.571 62.300 0.072 0.000 0.865 151 V CB 1.694 33.523 31.823 0.010 0.000 0.995 151 V HN 0.667 nan 8.190 nan 0.000 0.424 152 I N 5.236 125.930 120.570 0.207 0.000 2.382 152 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 152 I C -0.361 175.871 176.117 0.191 0.000 1.007 152 I CA -0.760 60.692 61.300 0.252 0.000 1.142 152 I CB 1.832 40.041 38.000 0.349 0.000 1.289 152 I HN 0.292 nan 8.210 nan 0.000 0.453 153 V N 4.602 124.612 119.914 0.160 0.000 2.509 153 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 153 V C 0.426 176.606 176.094 0.142 0.000 1.047 153 V CA -0.496 61.884 62.300 0.134 0.000 0.952 153 V CB 1.444 33.332 31.823 0.108 0.000 0.988 153 V HN 0.847 nan 8.190 nan 0.000 0.469 154 S N 2.568 118.350 115.700 0.136 0.000 2.566 154 S HA 0.797 5.267 4.470 -0.000 0.000 0.324 154 S C 0.143 174.810 174.600 0.112 0.000 1.081 154 S CA -0.077 58.198 58.200 0.126 0.000 1.105 154 S CB 0.906 64.185 63.200 0.132 0.000 0.981 154 S HN 2.102 nan 8.310 nan 0.000 0.464 155 G N 2.748 111.609 108.800 0.101 0.000 2.731 155 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 155 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 155 G C -0.109 174.864 174.900 0.120 0.000 1.395 155 G CA -0.720 44.439 45.100 0.098 0.000 0.870 155 G HN 1.198 nan 8.290 nan 0.000 0.591 156 R N -1.409 119.163 120.500 0.120 0.000 3.209 156 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 156 R C 0.399 176.802 176.300 0.171 0.000 0.958 156 R CA 1.375 57.576 56.100 0.169 0.000 0.651 156 R CB -2.076 28.435 30.300 0.351 0.000 1.142 156 R HN 0.823 nan 8.270 nan 0.000 0.441 157 I N 0.156 120.775 120.570 0.081 0.000 2.304 157 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 157 I C 1.528 177.650 176.117 0.007 0.000 1.018 157 I CA 0.851 62.194 61.300 0.072 0.000 1.260 157 I CB 1.436 39.478 38.000 0.069 0.000 1.390 157 I HN 0.578 nan 8.210 nan 0.000 0.475 158 G N 4.382 113.186 108.800 0.008 0.000 2.241 158 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 158 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 158 G C 0.992 175.778 174.900 -0.189 0.000 0.998 158 G CA 0.020 45.094 45.100 -0.043 0.000 0.621 158 G HN 1.443 nan 8.290 nan 0.000 0.519 159 G N -0.636 107.906 108.800 -0.430 0.000 2.218 159 G HA2 0.270 4.230 3.960 -0.000 0.000 0.216 159 G HA3 0.270 4.230 3.960 -0.000 0.000 0.216 159 G C 1.029 175.650 174.900 -0.466 0.000 0.994 159 G CA 1.085 45.687 45.100 -0.829 0.000 0.637 159 G HN 2.327 nan 8.290 nan 0.000 0.505 160 A N 0.567 123.240 122.820 -0.246 0.000 2.587 160 A HA 0.420 4.740 4.320 -0.000 0.000 0.235 160 A C 1.196 178.709 177.584 -0.118 0.000 1.044 160 A CA 1.602 53.556 52.037 -0.138 0.000 0.754 160 A CB 0.022 18.976 19.000 -0.078 0.000 0.968 160 A HN 0.642 nan 8.150 nan 0.000 0.509 161 E N 0.160 120.312 120.200 -0.079 0.000 2.233 161 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 161 E C 0.886 177.471 176.600 -0.024 0.000 1.004 161 E CA 1.231 57.602 56.400 -0.047 0.000 0.819 161 E CB 0.142 29.825 29.700 -0.029 0.000 0.738 161 E HN 0.665 nan 8.360 nan 0.000 0.478 162 Q N -0.503 119.284 119.800 -0.023 0.000 2.301 162 Q HA 0.501 4.841 4.340 -0.000 0.000 0.267 162 Q C -1.460 174.541 176.000 0.002 0.000 1.035 162 Q CA -0.489 55.311 55.803 -0.004 0.000 0.856 162 Q CB 1.945 30.683 28.738 -0.002 0.000 1.337 162 Q HN 0.092 nan 8.270 nan 0.000 0.450 163 A N 3.618 126.451 122.820 0.021 0.000 2.274 163 A HA 0.633 4.953 4.320 -0.000 0.000 0.309 163 A C -0.334 177.273 177.584 0.039 0.000 1.226 163 A CA -0.536 51.524 52.037 0.038 0.000 0.853 163 A CB 0.414 19.448 19.000 0.056 0.000 1.146 163 A HN 0.770 nan 8.150 nan 0.000 0.518 164 R N 0.715 121.242 120.500 0.045 0.000 2.919 164 R HA 0.809 5.149 4.340 -0.000 0.000 0.260 164 R C -1.110 175.232 176.300 0.069 0.000 1.067 164 R CA -0.597 55.532 56.100 0.049 0.000 1.003 164 R CB 1.239 31.564 30.300 0.041 0.000 1.192 164 R HN 0.363 nan 8.270 nan 0.000 0.488 165 T N 1.036 115.634 114.554 0.074 0.000 2.794 165 T HA 0.204 4.554 4.350 -0.000 0.000 0.280 165 T C -0.890 173.889 174.700 0.131 0.000 0.987 165 T CA -0.450 61.711 62.100 0.101 0.000 0.993 165 T CB 1.434 70.356 68.868 0.092 0.000 0.939 165 T HN 0.582 nan 8.240 nan 0.000 0.449 166 E N 1.957 122.251 120.200 0.156 0.000 2.242 166 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 166 E C -1.591 175.181 176.600 0.287 0.000 1.002 166 E CA -0.717 55.794 56.400 0.183 0.000 0.841 166 E CB 0.946 30.725 29.700 0.132 0.000 1.109 166 E HN 0.661 nan 8.360 nan 0.000 0.394 167 W N 3.707 125.041 121.300 0.056 0.000 3.615 167 W HA 0.654 5.314 4.660 -0.000 0.000 0.319 167 W C -2.069 174.481 176.519 0.052 0.000 1.172 167 W CA -0.250 57.132 57.345 0.061 0.000 1.240 167 W CB 1.143 30.636 29.460 0.054 0.000 1.313 167 W HN 0.669 nan 8.180 nan 0.000 0.487 168 A N 3.935 126.335 122.820 -0.701 0.000 2.513 168 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 168 A C -1.709 175.430 177.584 -0.741 0.000 1.052 168 A CA -0.155 51.431 52.037 -0.752 0.000 0.714 168 A CB 0.933 19.756 19.000 -0.296 0.000 1.279 168 A HN 1.651 nan 8.150 nan 0.000 0.397 169 A N 2.114 124.482 122.820 -0.752 0.000 2.455 169 A HA 0.799 5.119 4.320 -0.000 0.000 0.300 169 A C -0.801 176.646 177.584 -0.228 0.000 1.040 169 A CA -0.387 51.404 52.037 -0.410 0.000 0.697 169 A CB 1.326 20.108 19.000 -0.362 0.000 1.265 169 A HN 1.420 nan 8.150 nan 0.000 0.407 170 Q N 1.651 121.379 119.800 -0.120 0.000 2.394 170 Q HA 0.703 5.043 4.340 -0.000 0.000 0.273 170 Q C 0.477 176.459 176.000 -0.030 0.000 1.089 170 Q CA -0.411 55.353 55.803 -0.066 0.000 0.812 170 Q CB 1.889 30.596 28.738 -0.052 0.000 1.353 170 Q HN 2.409 nan 8.270 nan 0.000 0.438 171 G N 2.049 110.838 108.800 -0.019 0.000 2.561 171 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.289 171 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.289 171 G C -0.577 174.305 174.900 -0.030 0.000 1.169 171 G CA 0.062 45.156 45.100 -0.011 0.000 0.980 171 G HN 0.718 nan 8.290 nan 0.000 0.550 172 R N -0.466 120.005 120.500 -0.048 0.000 2.534 172 R HA 0.570 4.910 4.340 -0.000 0.000 0.301 172 R C -0.968 175.238 176.300 -0.157 0.000 0.961 172 R CA -0.425 55.586 56.100 -0.149 0.000 0.871 172 R CB 2.285 32.410 30.300 -0.291 0.000 1.170 172 R HN 0.596 nan 8.270 nan 0.000 0.446 173 V N 2.895 122.727 119.914 -0.137 0.000 2.546 173 V HA 0.198 4.318 4.120 -0.000 0.000 0.260 173 V C -2.361 173.690 176.094 -0.072 0.000 0.933 173 V CA -1.278 60.990 62.300 -0.054 0.000 0.994 173 V CB 0.905 32.766 31.823 0.063 0.000 1.160 173 V HN 0.695 nan 8.190 nan 0.000 0.523 174 P HA 0.451 nan 4.420 nan 0.000 0.274 174 P C 0.708 178.046 177.300 0.064 0.000 1.504 174 P CA -0.194 62.873 63.100 -0.056 0.000 1.011 174 P CB 1.474 33.102 31.700 -0.120 0.000 1.366 175 L N 1.216 122.474 121.223 0.059 0.000 2.291 175 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 175 L C 2.207 179.186 176.870 0.182 0.000 1.120 175 L CA 1.019 55.911 54.840 0.087 0.000 0.799 175 L CB -0.717 41.288 42.059 -0.091 0.000 0.925 175 L HN 0.422 nan 8.230 nan 0.000 0.446 176 H N -1.000 118.117 119.070 0.079 0.000 2.387 176 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 176 H C 1.276 176.749 175.328 0.243 0.000 1.099 176 H CA 1.494 57.588 56.048 0.076 0.000 1.315 176 H CB 0.120 29.885 29.762 0.004 0.000 1.380 176 H HN 0.169 nan 8.280 nan 0.000 0.513 177 T N 0.317 115.069 114.554 0.330 0.000 2.851 177 T HA 0.156 4.506 4.350 -0.000 0.000 0.298 177 T C -0.182 174.631 174.700 0.187 0.000 0.977 177 T CA -0.802 61.446 62.100 0.247 0.000 1.126 177 T CB 0.465 69.423 68.868 0.151 0.000 0.916 177 T HN 0.149 nan 8.240 nan 0.000 0.529 178 L N 6.997 128.274 121.223 0.090 0.000 2.328 178 L HA 0.565 4.905 4.340 -0.000 0.000 0.280 178 L C 0.978 177.751 176.870 -0.163 0.000 1.111 178 L CA 0.449 55.135 54.840 -0.256 0.000 0.909 178 L CB -0.305 41.608 42.059 -0.243 0.000 1.277 178 L HN 0.964 nan 8.230 nan 0.000 0.433 179 R N 3.166 123.572 120.500 -0.156 0.000 1.631 179 R HA -0.125 4.215 4.340 -0.000 0.000 0.311 179 R C 1.151 177.437 176.300 -0.023 0.000 0.222 179 R CA 0.932 56.983 56.100 -0.081 0.000 1.528 179 R CB -1.393 28.884 30.300 -0.039 0.000 1.695 179 R HN 0.549 nan 8.270 nan 0.000 0.203 180 A N 2.105 124.960 122.820 0.059 0.000 2.009 180 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 180 A C 0.737 178.352 177.584 0.052 0.000 1.175 180 A CA 2.035 54.203 52.037 0.218 0.000 0.651 180 A CB -0.622 18.621 19.000 0.405 0.000 0.815 180 A HN 0.733 nan 8.150 nan 0.000 0.459 181 N N -1.891 116.794 118.700 -0.024 0.000 2.883 181 N HA -0.123 4.617 4.740 -0.000 0.000 0.277 181 N C -1.092 174.342 175.510 -0.127 0.000 1.707 181 N CA 0.995 53.973 53.050 -0.119 0.000 1.494 181 N CB -1.177 37.197 38.487 -0.190 0.000 0.821 181 N HN 0.477 nan 8.380 nan 0.000 0.482 182 I N 1.535 122.110 120.570 0.008 0.000 2.607 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 182 I C -0.359 175.821 176.117 0.105 0.000 1.129 182 I CA -0.902 60.459 61.300 0.102 0.000 1.042 182 I CB 1.849 40.007 38.000 0.264 0.000 1.242 182 I HN 0.343 nan 8.210 nan 0.000 0.421 183 D N 5.164 125.618 120.400 0.091 0.000 2.312 183 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 183 D C -1.308 175.070 176.300 0.131 0.000 1.150 183 D CA 0.228 54.276 54.000 0.080 0.000 0.870 183 D CB 0.923 41.736 40.800 0.022 0.000 1.153 183 D HN 0.342 nan 8.370 nan 0.000 0.457 184 Y N 2.394 122.689 120.300 -0.008 0.000 2.446 184 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 184 Y C -0.315 175.534 175.900 -0.085 0.000 1.055 184 Y CA -0.558 57.486 58.100 -0.093 0.000 1.101 184 Y CB 1.680 40.113 38.460 -0.046 0.000 1.221 184 Y HN 0.326 nan 8.280 nan 0.000 0.460 185 G N 3.767 111.927 108.800 -1.067 0.000 2.672 185 G HA2 0.578 4.538 3.960 -0.000 0.000 0.292 185 G HA3 0.578 4.538 3.960 -0.000 0.000 0.292 185 G C -2.539 171.893 174.900 -0.781 0.000 1.375 185 G CA -0.813 43.790 45.100 -0.829 0.000 0.890 185 G HN 0.744 nan 8.290 nan 0.000 0.476 186 F N 0.554 120.189 119.950 -0.524 0.000 2.622 186 F HA 0.751 5.278 4.527 -0.000 0.000 0.318 186 F C -0.903 174.822 175.800 -0.124 0.000 1.135 186 F CA -0.681 57.167 58.000 -0.255 0.000 1.015 186 F CB 1.664 40.593 39.000 -0.117 0.000 1.275 186 F HN 0.977 nan 8.300 nan 0.000 0.457 187 A N 6.096 128.356 122.820 -0.934 0.000 2.520 187 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 187 A C -2.254 174.872 177.584 -0.763 0.000 1.051 187 A CA -0.743 50.816 52.037 -0.797 0.000 0.690 187 A CB 1.687 20.478 19.000 -0.348 0.000 1.281 187 A HN 0.822 nan 8.150 nan 0.000 0.402 188 L N 1.488 122.362 121.223 -0.583 0.000 2.395 188 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 188 L C 0.457 177.203 176.870 -0.206 0.000 1.133 188 L CA 0.228 54.866 54.840 -0.336 0.000 0.812 188 L CB 1.439 43.368 42.059 -0.216 0.000 1.125 188 L HN 0.988 nan 8.230 nan 0.000 0.452 189 A N 5.674 128.410 122.820 -0.141 0.000 3.030 189 A HA 0.392 4.712 4.320 -0.000 0.000 0.335 189 A C 0.142 177.642 177.584 -0.141 0.000 1.089 189 A CA -0.634 51.327 52.037 -0.127 0.000 0.807 189 A CB -0.011 18.930 19.000 -0.098 0.000 1.099 189 A HN 0.738 nan 8.150 nan 0.000 0.474 190 R N 2.017 122.433 120.500 -0.141 0.000 3.152 190 R HA 0.111 4.451 4.340 -0.000 0.000 0.209 190 R C 0.587 176.768 176.300 -0.197 0.000 1.649 190 R CA 0.503 56.518 56.100 -0.142 0.000 1.185 190 R CB -0.510 29.721 30.300 -0.115 0.000 1.258 190 R HN 0.749 nan 8.270 nan 0.000 0.656 191 T N -2.487 111.888 114.554 -0.297 0.000 2.788 191 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 191 T C 1.409 175.872 174.700 -0.394 0.000 1.007 191 T CA -0.679 61.129 62.100 -0.488 0.000 1.005 191 T CB 1.279 69.522 68.868 -1.042 0.000 1.012 191 T HN 0.278 nan 8.240 nan 0.000 0.530 192 T N -0.004 114.332 114.554 -0.364 0.000 3.163 192 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 192 T C 0.541 175.226 174.700 -0.025 0.000 1.156 192 T CA 0.684 62.707 62.100 -0.129 0.000 1.072 192 T CB -0.767 68.092 68.868 -0.015 0.000 0.937 192 T HN 0.857 nan 8.240 nan 0.000 0.528 193 Y N -0.311 119.981 120.300 -0.012 0.000 2.706 193 Y HA 0.649 5.199 4.550 -0.000 0.000 0.255 193 Y C 0.750 176.649 175.900 -0.001 0.000 1.163 193 Y CA -0.985 57.111 58.100 -0.005 0.000 1.174 193 Y CB -0.066 38.392 38.460 -0.004 0.000 1.200 193 Y HN 0.178 nan 8.280 nan 0.000 0.544 194 G N -0.247 108.514 108.800 -0.065 0.000 2.343 194 G HA2 0.080 4.040 3.960 -0.000 0.000 0.562 194 G HA3 0.080 4.040 3.960 -0.000 0.000 0.562 194 G C -1.852 173.007 174.900 -0.068 0.000 1.269 194 G CA -0.708 44.379 45.100 -0.023 0.000 1.011 194 G HN 0.169 nan 8.290 nan 0.000 0.498 195 V N 1.142 121.046 119.914 -0.016 0.000 2.439 195 V HA 0.682 4.802 4.120 -0.000 0.000 0.282 195 V C 0.761 176.874 176.094 0.032 0.000 1.039 195 V CA -0.163 62.132 62.300 -0.007 0.000 0.913 195 V CB 0.678 32.511 31.823 0.017 0.000 0.983 195 V HN 0.865 nan 8.190 nan 0.000 0.460 196 L N 3.381 124.621 121.223 0.028 0.000 2.279 196 L HA 1.085 5.425 4.340 -0.000 0.000 0.262 196 L C 0.201 177.129 176.870 0.096 0.000 1.019 196 L CA -0.784 54.099 54.840 0.071 0.000 0.823 196 L CB 1.818 43.921 42.059 0.073 0.000 1.358 196 L HN 0.607 nan 8.230 nan 0.000 0.432 197 G N 0.032 108.917 108.800 0.141 0.000 2.590 197 G HA2 0.619 4.579 3.960 -0.000 0.000 0.310 197 G HA3 0.619 4.579 3.960 -0.000 0.000 0.310 197 G C -1.263 173.747 174.900 0.185 0.000 1.347 197 G CA -0.524 44.715 45.100 0.231 0.000 0.963 197 G HN 0.389 nan 8.290 nan 0.000 0.494 198 V N 1.927 121.927 119.914 0.143 0.000 2.435 198 V HA 0.530 4.650 4.120 -0.000 0.000 0.290 198 V C -0.113 176.067 176.094 0.143 0.000 1.030 198 V CA -0.713 61.637 62.300 0.084 0.000 0.881 198 V CB 1.520 33.323 31.823 -0.034 0.000 0.983 198 V HN 0.709 nan 8.190 nan 0.000 0.445 199 K N 3.131 123.594 120.400 0.104 0.000 2.397 199 K HA 0.846 5.166 4.320 -0.000 0.000 0.253 199 K C -0.748 175.756 176.600 -0.160 0.000 0.932 199 K CA -0.388 55.913 56.287 0.023 0.000 0.795 199 K CB 2.461 35.093 32.500 0.219 0.000 1.159 199 K HN 0.811 nan 8.250 nan 0.000 0.424 200 A N 2.656 125.213 122.820 -0.439 0.000 2.374 200 A HA 0.721 5.041 4.320 -0.000 0.000 0.317 200 A C -1.619 175.599 177.584 -0.611 0.000 1.094 200 A CA -0.658 51.163 52.037 -0.360 0.000 0.765 200 A CB 0.626 19.494 19.000 -0.220 0.000 1.268 200 A HN 0.732 nan 8.150 nan 0.000 0.438 201 Y N 1.773 122.133 120.300 0.100 0.000 2.400 201 Y HA 0.397 4.947 4.550 -0.000 0.000 0.335 201 Y C -0.498 175.468 175.900 0.111 0.000 1.066 201 Y CA -0.283 57.896 58.100 0.132 0.000 1.285 201 Y CB 1.315 39.867 38.460 0.153 0.000 1.103 201 Y HN 0.510 nan 8.280 nan 0.000 0.490 202 I N 3.770 124.461 120.570 0.201 0.000 2.312 202 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 202 I C -0.438 175.796 176.117 0.195 0.000 1.008 202 I CA -0.662 60.733 61.300 0.158 0.000 1.226 202 I CB 0.689 38.731 38.000 0.070 0.000 1.371 202 I HN 0.418 nan 8.210 nan 0.000 0.468 203 F N 8.062 128.057 119.950 0.074 0.000 2.472 203 F HA 0.401 4.928 4.527 -0.000 0.000 0.364 203 F C -0.557 175.265 175.800 0.036 0.000 1.090 203 F CA -0.120 57.915 58.000 0.058 0.000 1.188 203 F CB 0.332 39.364 39.000 0.052 0.000 1.105 203 F HN 0.263 nan 8.300 nan 0.000 0.536 204 L N 6.850 127.730 121.223 -0.572 0.000 2.307 204 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 204 L C 1.096 177.561 176.870 -0.676 0.000 1.023 204 L CA -0.280 54.288 54.840 -0.453 0.000 0.810 204 L CB 1.221 43.138 42.059 -0.237 0.000 1.231 204 L HN 0.931 nan 8.230 nan 0.000 0.423 205 G N 1.763 110.326 108.800 -0.395 0.000 2.700 205 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.350 205 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.350 205 G C 0.610 175.311 174.900 -0.333 0.000 1.250 205 G CA 1.180 46.121 45.100 -0.264 0.000 0.978 205 G HN 0.811 nan 8.290 nan 0.000 0.551 206 E N -3.536 116.537 120.200 -0.212 0.000 1.884 206 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 206 E C 1.207 177.790 176.600 -0.029 0.000 1.063 206 E CA 0.678 57.037 56.400 -0.067 0.000 1.812 206 E CB -0.691 29.103 29.700 0.156 0.000 3.592 206 E HN 0.614 nan 8.360 nan 0.000 0.989 207 V N 0.000 119.905 119.914 -0.014 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 207 V CB 0.000 31.823 31.823 0.001 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556