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 2b9o_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 -0.133 118.544 118.700 -0.037 0.000 3.657 3 N HA 0.451 5.191 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 -0.869 52.149 53.050 -0.053 0.000 0.625 3 N CB 0.572 39.025 38.487 -0.058 0.000 3.293 3 N HN 0.008 nan 8.380 nan 0.000 0.536 4 K N 0.493 120.830 120.400 -0.104 0.000 7.314 4 K HA -0.148 4.172 4.320 -0.000 0.000 0.694 4 K C -0.271 176.245 176.600 -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 0.142 120.595 120.570 -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 -0.116 61.098 61.300 -0.143 0.000 0.809 5 I CB -0.033 37.853 38.000 -0.190 0.000 1.688 5 I HN 0.533 nan 8.210 nan 0.000 0.910 6 H N 1.955 120.937 119.070 -0.146 0.000 2.519 6 H HA 0.392 4.948 4.556 -0.000 0.000 0.316 6 H C -2.046 173.224 175.328 -0.096 0.000 1.065 6 H CA -2.232 53.713 56.048 -0.172 0.000 1.264 6 H CB 1.228 30.891 29.762 -0.165 0.000 1.413 6 H HN 0.300 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 1.489 64.441 63.100 -0.247 0.000 0.865 7 P CB 0.497 32.056 31.700 -0.235 0.000 0.789 8 I N -0.434 119.845 120.570 -0.485 0.000 2.202 8 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 8 I C 2.733 178.801 176.117 -0.081 0.000 1.091 8 I CA 1.718 62.909 61.300 -0.181 0.000 1.368 8 I CB -1.265 36.715 38.000 -0.033 0.000 1.058 8 I HN -0.017 nan 8.210 nan 0.000 0.410 9 G N 0.532 109.368 108.800 0.059 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 0.032 0.000 1.135 9 G CA 0.240 45.354 45.100 0.024 0.000 0.767 9 G HN 0.386 nan 8.290 nan 0.000 0.550 10 F N 0.133 120.021 119.950 -0.104 0.000 2.663 10 F HA 0.535 5.062 4.527 -0.000 0.000 0.299 10 F C 1.732 177.476 175.800 -0.093 0.000 1.143 10 F CA -0.520 57.424 58.000 -0.094 0.000 1.387 10 F CB 0.241 39.181 39.000 -0.100 0.000 1.019 10 F HN 0.039 nan 8.300 nan 0.000 0.523 11 R N -1.225 119.128 120.500 -0.245 0.000 2.551 11 R HA 0.283 4.623 4.340 -0.000 0.000 0.316 11 R C 1.568 177.726 176.300 -0.236 0.000 0.934 11 R CA 0.210 56.138 56.100 -0.286 0.000 1.117 11 R CB 0.083 30.265 30.300 -0.197 0.000 1.626 11 R HN 0.363 nan 8.270 nan 0.000 0.513 12 L N -0.551 120.513 121.223 -0.265 0.000 2.141 12 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 12 L C 2.152 178.865 176.870 -0.261 0.000 1.094 12 L CA 1.670 56.270 54.840 -0.400 0.000 0.763 12 L CB -0.227 41.441 42.059 -0.651 0.000 0.908 12 L HN 0.334 nan 8.230 nan 0.000 0.437 13 G N -0.473 108.239 108.800 -0.147 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 1.298 176.186 174.900 -0.019 0.000 1.135 13 G CA 0.405 45.487 45.100 -0.029 0.000 0.784 13 G HN 0.107 nan 8.290 nan 0.000 0.543 14 I N 0.260 120.784 120.570 -0.076 0.000 5.171 14 I HA 0.179 4.349 4.170 -0.000 0.000 0.240 14 I C 1.017 177.098 176.117 -0.060 0.000 0.879 14 I CA 0.594 61.856 61.300 -0.064 0.000 2.192 14 I CB -0.844 37.099 38.000 -0.096 0.000 1.482 14 I HN 0.052 nan 8.210 nan 0.000 0.484 15 T N 0.540 115.039 114.554 -0.093 0.000 2.806 15 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 15 T C 0.149 174.800 174.700 -0.082 0.000 0.966 15 T CA -0.450 61.603 62.100 -0.079 0.000 1.060 15 T CB 1.608 70.422 68.868 -0.090 0.000 0.927 15 T HN 0.492 nan 8.240 nan 0.000 0.485 16 R N 1.808 122.276 120.500 -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 0.597 56.670 56.100 -0.046 0.000 1.123 16 R CB -1.277 28.993 30.300 -0.049 0.000 3.323 16 R HN 0.927 nan 8.270 nan 0.000 0.492 17 D N 3.014 123.413 120.400 -0.002 0.000 2.689 17 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 17 D C -0.241 176.107 176.300 0.080 0.000 1.113 17 D CA -0.367 53.652 54.000 0.032 0.000 1.115 17 D CB 0.231 41.194 40.800 0.271 0.000 1.334 17 D HN 0.358 nan 8.370 nan 0.000 0.621 18 W N 1.953 123.257 121.300 0.007 0.000 2.589 18 W HA -0.084 4.576 4.660 -0.000 0.000 0.350 18 W C 0.979 177.526 176.519 0.047 0.000 1.201 18 W CA 0.519 57.870 57.345 0.011 0.000 1.225 18 W CB -0.253 29.191 29.460 -0.026 0.000 1.226 18 W HN 0.565 nan 8.180 nan 0.000 0.578 19 E N 2.284 122.629 120.200 0.241 0.000 2.049 19 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 19 E C 0.681 177.435 176.600 0.257 0.000 1.007 19 E CA 1.056 57.585 56.400 0.214 0.000 0.809 19 E CB -0.138 29.664 29.700 0.170 0.000 0.749 19 E HN 0.097 nan 8.360 nan 0.000 0.450 20 S N 0.837 116.706 115.700 0.281 0.000 2.404 20 S HA 0.272 4.742 4.470 -0.000 0.000 0.309 20 S C -0.540 174.188 174.600 0.213 0.000 1.076 20 S CA -0.431 57.957 58.200 0.314 0.000 1.095 20 S CB 0.458 63.869 63.200 0.352 0.000 0.972 20 S HN 0.126 nan 8.310 nan 0.000 0.484 21 R N 4.008 124.643 120.500 0.225 0.000 2.337 21 R HA 0.612 4.952 4.340 -0.000 0.000 0.319 21 R C -0.444 175.952 176.300 0.160 0.000 0.954 21 R CA -0.731 55.377 56.100 0.013 0.000 0.840 21 R CB 1.215 31.549 30.300 0.057 0.000 1.164 21 R HN 0.701 nan 8.270 nan 0.000 0.472 22 W N 1.704 122.972 121.300 -0.054 0.000 2.822 22 W HA 0.398 5.058 4.660 -0.000 0.000 0.438 22 W C -1.789 174.745 176.519 0.025 0.000 1.022 22 W CA -1.108 56.243 57.345 0.011 0.000 1.242 22 W CB 0.846 30.349 29.460 0.071 0.000 1.445 22 W HN 0.431 nan 8.180 nan 0.000 0.621 23 Y N 0.959 121.480 120.300 0.367 0.000 2.442 23 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 23 Y C -0.992 175.104 175.900 0.326 0.000 1.100 23 Y CA -0.641 57.548 58.100 0.148 0.000 1.034 23 Y CB 1.636 40.086 38.460 -0.016 0.000 1.285 23 Y HN 0.723 nan 8.280 nan 0.000 0.440 24 A N 3.236 126.497 122.820 0.735 0.000 2.435 24 A HA 0.695 5.015 4.320 -0.000 0.000 0.304 24 A C 0.132 177.936 177.584 0.366 0.000 1.064 24 A CA -0.069 52.300 52.037 0.553 0.000 0.727 24 A CB 1.225 20.651 19.000 0.711 0.000 1.284 24 A HN 1.023 nan 8.150 nan 0.000 0.415 25 G N 0.871 109.827 108.800 0.260 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 0.883 175.874 174.900 0.150 0.000 1.668 25 G CA 1.047 46.257 45.100 0.184 0.000 0.886 25 G HN 0.669 nan 8.290 nan 0.000 0.378 26 K N -0.019 120.464 120.400 0.137 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 0.161 0.000 1.037 26 K CA 0.422 56.786 56.287 0.127 0.000 0.928 26 K CB -0.333 32.220 32.500 0.087 0.000 1.057 26 K HN 0.184 nan 8.250 nan 0.000 0.462 27 K N 2.027 122.509 120.400 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 0.071 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 -2.781 117.145 119.800 0.211 0.000 1.574 28 Q HA -0.059 4.281 4.340 -0.000 0.000 0.167 28 Q C 1.255 177.430 176.000 0.292 0.000 0.649 28 Q CA -0.426 55.517 55.803 0.232 0.000 0.704 28 Q CB -0.961 27.881 28.738 0.172 0.000 1.181 28 Q HN 0.321 nan 8.270 nan 0.000 0.373 29 Y N 3.810 124.226 120.300 0.193 0.000 2.228 29 Y HA -0.324 4.226 4.550 -0.000 0.000 0.285 29 Y C 2.145 178.190 175.900 0.243 0.000 1.178 29 Y CA 2.371 60.629 58.100 0.263 0.000 1.202 29 Y CB 0.222 38.799 38.460 0.195 0.000 0.974 29 Y HN 0.277 nan 8.280 nan 0.000 0.527 30 R N -1.054 119.468 120.500 0.036 0.000 2.057 30 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 30 R C 1.778 178.025 176.300 -0.089 0.000 1.136 30 R CA 1.734 57.756 56.100 -0.129 0.000 0.952 30 R CB -1.177 29.033 30.300 -0.150 0.000 0.848 30 R HN 0.386 nan 8.270 nan 0.000 0.430 31 H N 0.742 119.833 119.070 0.035 0.000 2.521 31 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 31 H C 2.089 177.429 175.328 0.020 0.000 1.034 31 H CA 1.211 57.274 56.048 0.025 0.000 1.278 31 H CB 0.183 29.959 29.762 0.024 0.000 1.386 31 H HN 0.241 nan 8.280 nan 0.000 0.567 32 L N -0.384 120.924 121.223 0.142 0.000 2.162 32 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 32 L C 2.456 179.397 176.870 0.118 0.000 1.086 32 L CA 0.426 55.285 54.840 0.032 0.000 0.778 32 L CB -0.202 41.791 42.059 -0.110 0.000 0.928 32 L HN 0.121 nan 8.230 nan 0.000 0.446 33 L N -0.357 121.006 121.223 0.233 0.000 2.109 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 33 L C 2.494 179.422 176.870 0.096 0.000 1.086 33 L CA 0.829 55.799 54.840 0.217 0.000 0.760 33 L CB -0.219 41.863 42.059 0.038 0.000 0.910 33 L HN 0.251 nan 8.230 nan 0.000 0.437 34 L N -0.153 121.095 121.223 0.043 0.000 1.990 34 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 34 L C 2.495 179.400 176.870 0.058 0.000 1.072 34 L CA 1.993 56.853 54.840 0.033 0.000 0.755 34 L CB -0.303 41.772 42.059 0.026 0.000 0.889 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 E N -0.599 119.640 120.200 0.065 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 0.046 0.000 0.989 35 E CA 1.467 57.891 56.400 0.041 0.000 0.800 35 E CB -0.125 29.580 29.700 0.008 0.000 0.746 35 E HN 0.586 nan 8.360 nan 0.000 0.452 36 D N -0.187 120.262 120.400 0.081 0.000 2.144 36 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 36 D C 1.825 178.193 176.300 0.112 0.000 0.984 36 D CA 0.876 54.953 54.000 0.128 0.000 0.834 36 D CB 0.177 41.148 40.800 0.285 0.000 0.955 36 D HN 0.195 nan 8.370 nan 0.000 0.465 37 Q N -0.133 119.722 119.800 0.092 0.000 2.331 37 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 37 Q C 2.117 178.149 176.000 0.054 0.000 0.944 37 Q CA 0.303 56.148 55.803 0.071 0.000 0.892 37 Q CB -0.009 28.761 28.738 0.054 0.000 0.983 37 Q HN 0.264 nan 8.270 nan 0.000 0.482 38 R N 0.457 120.985 120.500 0.047 0.000 2.148 38 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 38 R C 2.200 178.520 176.300 0.034 0.000 1.103 38 R CA 0.476 56.597 56.100 0.036 0.000 0.983 38 R CB -0.347 29.972 30.300 0.031 0.000 0.874 38 R HN 0.323 nan 8.270 nan 0.000 0.451 39 I N 0.397 120.991 120.570 0.040 0.000 2.113 39 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 39 I C 2.509 178.652 176.117 0.043 0.000 1.070 39 I CA 1.428 62.751 61.300 0.038 0.000 1.332 39 I CB -0.319 37.708 38.000 0.044 0.000 1.044 39 I HN 0.052 nan 8.210 nan 0.000 0.402 40 R N 0.741 121.274 120.500 0.056 0.000 2.120 40 R HA -0.102 4.238 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 1.330 57.466 56.100 0.059 0.000 0.975 40 R CB -0.690 29.654 30.300 0.074 0.000 0.866 40 R HN 0.495 nan 8.270 nan 0.000 0.446 41 G N 0.579 109.405 108.800 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 1.246 176.162 174.900 0.026 0.000 1.135 41 G CA 0.464 45.584 45.100 0.033 0.000 0.767 41 G HN 0.192 nan 8.290 nan 0.000 0.550 42 L N -0.259 120.980 121.223 0.027 0.000 2.766 42 L HA 0.428 4.768 4.340 -0.000 0.000 0.242 42 L C 2.066 178.953 176.870 0.028 0.000 1.136 42 L CA -0.203 54.650 54.840 0.023 0.000 0.933 42 L CB 0.433 42.502 42.059 0.018 0.000 1.241 42 L HN 0.182 nan 8.230 nan 0.000 0.522 43 L N -0.396 120.847 121.223 0.034 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 0.050 0.000 1.076 43 L CA 1.273 56.135 54.840 0.037 0.000 0.761 43 L CB 0.201 42.283 42.059 0.039 0.000 0.921 43 L HN 0.224 nan 8.230 nan 0.000 0.444 44 E N -0.280 119.952 120.200 0.053 0.000 2.338 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 44 E C 1.858 178.496 176.600 0.064 0.000 1.007 44 E CA 0.756 57.196 56.400 0.065 0.000 0.849 44 E CB 0.196 29.928 29.700 0.054 0.000 0.774 44 E HN 0.479 nan 8.360 nan 0.000 0.506 45 K N 0.170 120.594 120.400 0.041 0.000 2.166 45 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 45 K C 1.787 178.420 176.600 0.056 0.000 1.052 45 K CA 0.587 56.888 56.287 0.023 0.000 0.969 45 K CB 0.366 32.868 32.500 0.003 0.000 0.761 45 K HN -0.067 nan 8.250 nan 0.000 0.459 46 E N 0.065 120.300 120.200 0.058 0.000 2.340 46 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 46 E C 0.806 177.448 176.600 0.069 0.000 0.961 46 E CA 0.376 56.812 56.400 0.059 0.000 0.905 46 E CB 0.555 30.276 29.700 0.035 0.000 0.884 46 E HN 0.064 nan 8.360 nan 0.000 0.491 47 L N 1.190 122.456 121.223 0.072 0.000 2.783 47 L HA 0.062 4.402 4.340 -0.000 0.000 0.236 47 L C 1.212 178.132 176.870 0.082 0.000 1.225 47 L CA 0.199 55.073 54.840 0.057 0.000 1.026 47 L CB -1.226 40.856 42.059 0.037 0.000 1.314 47 L HN 0.135 nan 8.230 nan 0.000 0.489 48 Y N -0.033 120.263 120.300 -0.007 0.000 2.516 48 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 48 Y C 2.536 178.429 175.900 -0.011 0.000 1.131 48 Y CA 1.210 59.303 58.100 -0.012 0.000 1.281 48 Y CB 0.355 38.806 38.460 -0.016 0.000 1.013 48 Y HN 0.199 nan 8.280 nan 0.000 0.554 49 S N -0.140 115.490 115.700 -0.117 0.000 2.383 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 49 S C 2.225 176.722 174.600 -0.171 0.000 1.026 49 S CA 1.135 59.233 58.200 -0.170 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 0.205 122.960 122.820 -0.109 0.000 1.930 50 A HA 0.450 4.770 4.320 -0.000 0.000 0.215 50 A C 1.520 179.043 177.584 -0.102 0.000 1.176 50 A CA 1.010 52.997 52.037 -0.082 0.000 0.632 50 A CB -1.168 17.808 19.000 -0.040 0.000 0.819 50 A HN 1.509 nan 8.150 nan 0.000 0.445 51 G N -0.272 108.455 108.800 -0.122 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 -0.030 0.000 1.061 51 G CA 0.106 45.143 45.100 -0.104 0.000 1.230 51 G HN 1.134 nan 8.290 nan 0.000 0.569 52 L N -0.062 121.166 121.223 0.007 0.000 1.902 52 L HA 0.461 4.801 4.340 -0.000 0.000 0.244 52 L C 2.233 179.127 176.870 0.040 0.000 1.047 52 L CA 1.877 56.736 54.840 0.032 0.000 1.218 52 L CB -0.819 41.271 42.059 0.052 0.000 1.076 52 L HN 2.014 nan 8.230 nan 0.000 0.558 53 A N -1.679 121.173 122.820 0.053 0.000 3.569 53 A HA 0.125 4.445 4.320 -0.000 0.000 0.195 53 A C 0.683 178.311 177.584 0.073 0.000 1.297 53 A CA 0.317 52.383 52.037 0.049 0.000 1.174 53 A CB -0.679 18.349 19.000 0.046 0.000 0.811 53 A HN 0.675 nan 8.150 nan 0.000 0.391 54 R N -0.234 120.339 120.500 0.120 0.000 2.643 54 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 54 R C -2.159 174.270 176.300 0.215 0.000 1.037 54 R CA -0.037 56.157 56.100 0.157 0.000 0.894 54 R CB 2.168 32.551 30.300 0.140 0.000 1.238 54 R HN 0.480 nan 8.270 nan 0.000 0.459 55 V N 2.643 122.668 119.914 0.185 0.000 2.376 55 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 55 V C -0.748 175.456 176.094 0.183 0.000 1.015 55 V CA -0.756 61.634 62.300 0.149 0.000 0.834 55 V CB 1.336 33.223 31.823 0.107 0.000 1.001 55 V HN 0.705 nan 8.190 nan 0.000 0.428 56 D N 5.194 125.703 120.400 0.181 0.000 2.428 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.221 56 D C -0.530 175.860 176.300 0.150 0.000 1.123 56 D CA 0.022 54.153 54.000 0.218 0.000 0.869 56 D CB 0.562 41.579 40.800 0.363 0.000 1.032 56 D HN 0.488 nan 8.370 nan 0.000 0.506 57 I N 3.353 124.037 120.570 0.189 0.000 2.389 57 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 57 I C 0.243 176.517 176.117 0.262 0.000 0.999 57 I CA -0.641 60.770 61.300 0.185 0.000 1.129 57 I CB 1.622 39.737 38.000 0.192 0.000 1.288 57 I HN 0.292 nan 8.210 nan 0.000 0.444 58 E N 5.628 125.940 120.200 0.187 0.000 2.339 58 E HA 0.786 5.136 4.350 -0.000 0.000 0.262 58 E C -0.849 175.805 176.600 0.090 0.000 0.934 58 E CA -1.115 55.415 56.400 0.216 0.000 0.802 58 E CB 2.962 32.756 29.700 0.157 0.000 1.275 58 E HN 0.406 nan 8.360 nan 0.000 0.427 59 R N -0.761 119.797 120.500 0.097 0.000 2.712 59 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 59 R C -1.280 175.051 176.300 0.052 0.000 1.032 59 R CA 0.111 56.197 56.100 -0.024 0.000 0.874 59 R CB 1.486 31.617 30.300 -0.281 0.000 1.256 59 R HN 0.596 nan 8.270 nan 0.000 0.468 60 A N 0.364 123.189 122.820 0.007 0.000 1.621 60 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 60 A C -0.731 176.853 177.584 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 0.695 nan 8.150 nan 0.000 0.463 61 A N 0.430 123.239 122.820 -0.019 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 0.543 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 0.350 120.715 120.400 -0.058 0.000 3.026 62 D HA -0.137 4.503 4.640 -0.000 0.000 0.248 62 D C -0.060 176.208 176.300 -0.052 0.000 1.100 62 D CA 1.266 55.229 54.000 -0.062 0.000 0.855 62 D CB -0.516 40.256 40.800 -0.046 0.000 1.011 62 D HN 0.628 nan 8.370 nan 0.000 0.423 63 N N -0.467 118.196 118.700 -0.060 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 0.962 53.985 53.050 -0.044 0.000 0.787 63 N CB 0.948 39.418 38.487 -0.028 0.000 1.699 63 N HN 0.177 nan 8.380 nan 0.000 0.616 64 V N 1.939 121.815 119.914 -0.065 0.000 3.625 64 V HA -0.229 3.891 4.120 -0.000 0.000 0.501 64 V C 1.367 177.449 176.094 -0.021 0.000 0.682 64 V CA 0.478 62.742 62.300 -0.062 0.000 2.035 64 V CB -1.678 30.101 31.823 -0.074 0.000 2.457 64 V HN 0.462 nan 8.190 nan 0.000 0.508 65 A N 4.270 127.092 122.820 0.004 0.000 1.832 65 A HA 0.414 4.734 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 1.372 53.420 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 -0.131 119.797 119.914 0.024 0.000 3.480 66 V HA -0.142 3.978 4.120 -0.000 0.000 0.494 66 V C -0.535 175.545 176.094 -0.023 0.000 0.682 66 V CA 0.985 63.290 62.300 0.008 0.000 2.039 66 V CB -1.924 29.898 31.823 -0.002 0.000 2.474 66 V HN 0.772 nan 8.190 nan 0.000 0.505 67 T N 4.840 119.356 114.554 -0.063 0.000 3.160 67 T HA 0.440 4.790 4.350 -0.000 0.000 0.344 67 T C -0.390 174.051 174.700 -0.431 0.000 0.981 67 T CA -0.549 61.437 62.100 -0.190 0.000 1.170 67 T CB 1.327 70.115 68.868 -0.133 0.000 1.016 67 T HN 0.661 nan 8.240 nan 0.000 0.492 68 V N 4.506 124.238 119.914 -0.303 0.000 2.408 68 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 68 V C 0.347 176.263 176.094 -0.296 0.000 1.047 68 V CA -0.654 61.498 62.300 -0.246 0.000 0.937 68 V CB -0.268 31.503 31.823 -0.086 0.000 0.999 68 V HN 0.769 nan 8.190 nan 0.000 0.472 69 H N 4.167 123.254 119.070 0.029 0.000 2.761 69 H HA 0.513 5.069 4.556 -0.000 0.000 0.284 69 H C -0.436 174.900 175.328 0.013 0.000 1.105 69 H CA -0.232 55.828 56.048 0.021 0.000 1.352 69 H CB 1.350 31.126 29.762 0.024 0.000 1.423 69 H HN 0.431 nan 8.280 nan 0.000 0.464 70 V N 1.486 121.448 119.914 0.081 0.000 2.823 70 V HA 0.287 4.407 4.120 -0.000 0.000 0.312 70 V C 1.144 177.255 176.094 0.029 0.000 1.072 70 V CA -0.621 61.703 62.300 0.040 0.000 0.937 70 V CB 1.857 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 2.573 125.399 122.820 0.010 0.000 1.969 71 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 71 A C 0.947 178.527 177.584 -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 -0.012 0.000 0.810 71 A HN 0.742 nan 8.150 nan 0.000 0.445 72 K N -0.104 120.287 120.400 -0.015 0.000 2.521 72 K HA 0.304 4.624 4.320 -0.000 0.000 0.248 72 K C -2.413 174.177 176.600 -0.015 0.000 0.978 72 K CA -1.680 54.595 56.287 -0.019 0.000 0.947 72 K CB 2.153 34.633 32.500 -0.032 0.000 1.165 72 K HN 0.084 nan 8.250 nan 0.000 0.445 73 P HA 0.003 nan 4.420 nan 0.000 0.234 73 P C 1.125 178.419 177.300 -0.010 0.000 1.175 73 P CA 0.389 63.484 63.100 -0.009 0.000 0.801 73 P CB 0.475 32.173 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 1.509 176.401 174.900 -0.012 0.000 1.135 74 G CA 0.655 45.749 45.100 -0.011 0.000 0.767 74 G HN 0.173 nan 8.290 nan 0.000 0.550 75 V N 0.705 120.609 119.914 -0.016 0.000 2.548 75 V HA -0.099 4.021 4.120 -0.000 0.000 0.249 75 V C 2.902 178.987 176.094 -0.014 0.000 1.055 75 V CA 1.162 63.451 62.300 -0.017 0.000 1.065 75 V CB -0.007 31.801 31.823 -0.026 0.000 0.681 75 V HN 0.249 nan 8.190 nan 0.000 0.462 76 V N -0.234 119.671 119.914 -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 -0.009 0.000 1.065 76 V CA 1.268 63.561 62.300 -0.011 0.000 1.083 76 V CB -0.491 31.324 31.823 -0.013 0.000 0.692 76 V HN 0.386 nan 8.190 nan 0.000 0.468 77 I N -0.161 120.403 120.570 -0.009 0.000 2.339 77 I HA 0.284 4.454 4.170 -0.000 0.000 0.245 77 I C 1.393 177.507 176.117 -0.006 0.000 1.096 77 I CA 1.684 62.980 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 1.877 110.673 108.800 -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 0.069 174.965 174.900 -0.006 0.000 1.289 78 G CA -0.313 44.783 45.100 -0.006 0.000 0.947 78 G HN 0.485 nan 8.290 nan 0.000 0.517 79 R N 0.732 121.229 120.500 -0.005 0.000 3.247 79 R HA 0.495 4.835 4.340 -0.000 0.000 0.212 79 R C 1.333 177.630 176.300 -0.004 0.000 1.604 79 R CA 0.671 56.768 56.100 -0.004 0.000 1.279 79 R CB -0.134 30.164 30.300 -0.004 0.000 1.277 79 R HN 2.569 nan 8.270 nan 0.000 0.669 80 G N 0.921 109.719 108.800 -0.004 0.000 3.079 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.214 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.214 80 G C 0.528 175.426 174.900 -0.003 0.000 1.335 80 G CA -0.258 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 0.155 108.953 108.800 -0.003 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 -0.167 120.031 120.200 -0.003 0.000 2.102 82 E HA 0.121 4.471 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 0.464 56.862 56.400 -0.003 0.000 0.821 82 E CB 0.098 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 0.682 121.181 120.500 -0.003 0.000 2.119 83 R HA 0.218 4.558 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 0.805 56.903 56.100 -0.003 0.000 0.984 83 R CB -0.412 29.886 30.300 -0.004 0.000 0.884 83 R HN 0.405 nan 8.270 nan 0.000 0.447 84 I N 0.231 120.798 120.570 -0.005 0.000 3.444 84 I HA -0.085 4.085 4.170 -0.000 0.000 0.287 84 I C 1.601 177.715 176.117 -0.005 0.000 1.302 84 I CA 0.505 61.801 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 0.084 nan 8.210 nan 0.000 0.487 85 R N -0.197 120.301 120.500 -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 1.526 57.624 56.100 -0.003 0.000 1.022 85 R CB -0.745 29.553 30.300 -0.003 0.000 0.920 85 R HN 0.135 nan 8.270 nan 0.000 0.451 86 V N 1.651 121.564 119.914 -0.002 0.000 2.343 86 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 86 V C 2.229 178.324 176.094 0.000 0.000 1.051 86 V CA 1.781 64.081 62.300 -0.001 0.000 1.036 86 V CB -0.518 31.306 31.823 0.001 0.000 0.654 86 V HN 0.252 nan 8.190 nan 0.000 0.451 87 L N -0.585 120.639 121.223 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 -0.001 0.000 1.107 87 L CA 1.258 56.098 54.840 0.001 0.000 0.783 87 L CB -0.500 41.559 42.059 0.001 0.000 0.919 87 L HN 0.184 nan 8.230 nan 0.000 0.442 88 R N -0.121 120.377 120.500 -0.003 0.000 2.236 88 R HA -0.107 4.233 4.340 -0.000 0.000 0.208 88 R C 2.130 178.427 176.300 -0.005 0.000 1.036 88 R CA 0.620 56.717 56.100 -0.005 0.000 1.001 88 R CB 0.210 30.506 30.300 -0.006 0.000 0.896 88 R HN 0.392 nan 8.270 nan 0.000 0.464 89 E N 0.211 120.409 120.200 -0.004 0.000 2.079 89 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 89 E C 1.198 177.796 176.600 -0.003 0.000 0.961 89 E CA 0.278 56.675 56.400 -0.004 0.000 0.823 89 E CB 0.194 29.892 29.700 -0.003 0.000 0.789 89 E HN 0.209 nan 8.360 nan 0.000 0.459 90 E N 1.001 121.200 120.200 -0.001 0.000 2.273 90 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 90 E C 2.224 178.824 176.600 -0.001 0.000 1.002 90 E CA 0.809 57.209 56.400 -0.000 0.000 0.828 90 E CB -0.111 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 -0.321 120.901 121.223 -0.002 0.000 2.217 91 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 91 L C 2.146 179.012 176.870 -0.008 0.000 1.107 91 L CA 1.240 56.078 54.840 -0.004 0.000 0.783 91 L CB -0.086 41.970 42.059 -0.005 0.000 0.919 91 L HN -0.048 nan 8.230 nan 0.000 0.442 92 A N -0.683 122.132 122.820 -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 0.590 52.621 52.037 -0.011 0.000 0.756 92 A CB -0.200 18.794 19.000 -0.010 0.000 0.813 92 A HN 0.321 nan 8.150 nan 0.000 0.471 93 K N -0.687 119.709 120.400 -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 0.500 56.783 56.287 -0.006 0.000 0.977 93 K CB -0.396 32.102 32.500 -0.003 0.000 0.792 93 K HN 0.507 nan 8.250 nan 0.000 0.469 94 L N 1.514 122.735 121.223 -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 -0.005 0.000 1.079 94 L CA 1.094 55.934 54.840 -0.001 0.000 0.752 94 L CB 0.087 42.148 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 0.525 175.213 174.700 -0.021 0.000 0.993 95 T CA -0.288 61.801 62.100 -0.018 0.000 0.967 95 T CB 1.625 70.478 68.868 -0.025 0.000 0.960 95 T HN 0.135 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 0.204 4.164 3.960 -0.000 0.000 0.247 96 G HA3 0.204 4.164 3.960 -0.000 0.000 0.247 96 G C 0.857 175.739 174.900 -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 0.431 120.812 120.400 -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 0.146 56.409 56.287 -0.039 0.000 0.916 97 K CB 0.114 32.581 32.500 -0.054 0.000 1.187 97 K HN 0.541 nan 8.250 nan 0.000 0.498 98 N N 1.395 120.078 118.700 -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 -0.769 37.707 38.487 -0.018 0.000 0.268 98 N HN 0.024 nan 8.380 nan 0.000 0.822 99 V N -0.413 119.489 119.914 -0.020 0.000 3.141 99 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 99 V C 0.049 176.135 176.094 -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 33.536 31.823 -0.020 0.000 1.071 99 V HN 1.273 nan 8.190 nan 0.000 0.441 100 A N 3.264 126.077 122.820 -0.012 0.000 2.276 100 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 100 A C -0.459 177.119 177.584 -0.010 0.000 1.235 100 A CA -0.495 51.536 52.037 -0.009 0.000 0.867 100 A CB 0.403 19.399 19.000 -0.007 0.000 1.137 100 A HN 1.220 nan 8.150 nan 0.000 0.527 101 L N 3.765 124.982 121.223 -0.011 0.000 2.278 101 L HA 0.286 4.626 4.340 -0.000 0.000 0.287 101 L C -0.800 176.059 176.870 -0.018 0.000 1.072 101 L CA -0.353 54.478 54.840 -0.015 0.000 0.819 101 L CB 0.359 42.410 42.059 -0.013 0.000 1.176 101 L HN 0.683 nan 8.230 nan 0.000 0.435 102 N N 4.456 123.140 118.700 -0.027 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 40.799 38.487 -0.027 0.000 1.273 102 N HN 0.168 nan 8.380 nan 0.000 0.486 103 V N 1.749 121.640 119.914 -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 33.510 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 -0.027 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 0.054 0.000 1.035 104 Q CA -0.524 55.297 55.803 0.029 0.000 0.781 104 Q CB 3.000 31.790 28.738 0.086 0.000 1.261 104 Q HN 0.818 nan 8.270 nan 0.000 0.444 105 E N 2.082 122.308 120.200 0.043 0.000 2.324 105 E HA 0.171 4.521 4.350 -0.000 0.000 0.271 105 E C -0.684 175.945 176.600 0.049 0.000 1.028 105 E CA -0.303 56.118 56.400 0.036 0.000 0.890 105 E CB 0.825 30.537 29.700 0.020 0.000 1.004 105 E HN 0.282 nan 8.360 nan 0.000 0.431 106 V N 5.040 124.982 119.914 0.047 0.000 2.811 106 V HA -0.090 4.030 4.120 -0.000 0.000 0.302 106 V C 1.118 177.222 176.094 0.016 0.000 1.063 106 V CA -0.125 62.197 62.300 0.037 0.000 1.088 106 V CB 1.370 33.214 31.823 0.034 0.000 0.982 106 V HN 0.852 nan 8.190 nan 0.000 0.485 107 Q N 2.215 122.022 119.800 0.011 0.000 2.014 107 Q HA -0.101 4.239 4.340 -0.000 0.000 0.207 107 Q C 0.542 176.541 176.000 -0.002 0.000 0.993 107 Q CA 1.838 57.642 55.803 0.002 0.000 0.850 107 Q CB -0.116 28.619 28.738 -0.005 0.000 0.916 107 Q HN 0.756 nan 8.270 nan 0.000 0.417 108 N N -1.958 116.739 118.700 -0.005 0.000 2.452 108 N HA 0.163 4.903 4.740 -0.000 0.000 0.277 108 N C -2.587 172.916 175.510 -0.010 0.000 1.078 108 N CA -1.329 51.717 53.050 -0.008 0.000 0.947 108 N CB 1.885 40.367 38.487 -0.009 0.000 1.655 108 N HN -0.217 nan 8.380 nan 0.000 0.490 109 P HA 0.033 nan 4.420 nan 0.000 0.237 109 P C 0.169 177.458 177.300 -0.019 0.000 1.178 109 P CA 0.702 63.792 63.100 -0.016 0.000 0.766 109 P CB 0.539 32.227 31.700 -0.019 0.000 0.876 110 N N -0.028 118.662 118.700 -0.017 0.000 2.354 110 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 110 N C 1.774 177.275 175.510 -0.014 0.000 1.021 110 N CA 0.716 53.757 53.050 -0.016 0.000 0.887 110 N CB -0.675 37.803 38.487 -0.013 0.000 0.974 110 N HN 0.240 nan 8.380 nan 0.000 0.437 111 L N -0.228 120.986 121.223 -0.015 0.000 2.217 111 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 111 L C 0.456 177.315 176.870 -0.019 0.000 1.107 111 L CA 0.453 55.284 54.840 -0.016 0.000 0.783 111 L CB -0.233 41.815 42.059 -0.019 0.000 0.919 111 L HN -0.110 nan 8.230 nan 0.000 0.442 112 S N -0.159 115.527 115.700 -0.022 0.000 2.537 112 S HA 0.441 4.911 4.470 -0.000 0.000 0.275 112 S C 0.925 175.500 174.600 -0.041 0.000 1.272 112 S CA -0.073 58.111 58.200 -0.028 0.000 1.050 112 S CB 1.999 65.186 63.200 -0.021 0.000 0.961 112 S HN 0.243 nan 8.310 nan 0.000 0.496 113 A N 4.512 127.297 122.820 -0.058 0.000 1.956 113 A HA 0.223 4.543 4.320 -0.000 0.000 0.212 113 A C -0.893 176.605 177.584 -0.144 0.000 1.188 113 A CA 0.389 52.365 52.037 -0.102 0.000 0.675 113 A CB -1.370 17.554 19.000 -0.127 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 0.230 114 P C 1.046 178.296 177.300 -0.083 0.000 1.158 114 P CA 0.730 63.754 63.100 -0.126 0.000 0.769 114 P CB 0.042 31.699 31.700 -0.072 0.000 0.807 115 L N -2.091 119.094 121.223 -0.063 0.000 2.316 115 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 115 L C 2.098 178.939 176.870 -0.048 0.000 1.070 115 L CA 0.547 55.360 54.840 -0.045 0.000 0.820 115 L CB -0.438 41.602 42.059 -0.032 0.000 0.992 115 L HN -0.201 nan 8.230 nan 0.000 0.466 116 V N 0.223 120.104 119.914 -0.055 0.000 2.548 116 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 116 V C 2.695 178.755 176.094 -0.057 0.000 1.055 116 V CA 1.567 63.839 62.300 -0.048 0.000 1.065 116 V CB -0.520 31.277 31.823 -0.044 0.000 0.681 116 V HN 0.417 nan 8.190 nan 0.000 0.462 117 A N -0.975 121.791 122.820 -0.090 0.000 1.933 117 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 117 A C 2.209 179.733 177.584 -0.101 0.000 1.175 117 A CA 1.781 53.753 52.037 -0.109 0.000 0.628 117 A CB -0.413 18.486 19.000 -0.168 0.000 0.814 117 A HN 0.569 nan 8.150 nan 0.000 0.444 118 Q N -1.098 118.650 119.800 -0.086 0.000 2.020 118 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 118 Q C 2.389 178.380 176.000 -0.016 0.000 0.982 118 Q CA 1.738 57.512 55.803 -0.049 0.000 0.838 118 Q CB -0.197 28.533 28.738 -0.014 0.000 0.899 118 Q HN 0.587 nan 8.270 nan 0.000 0.423 119 R N 0.340 120.831 120.500 -0.015 0.000 2.119 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 119 R C 1.888 178.205 176.300 0.028 0.000 1.146 119 R CA 1.856 57.959 56.100 0.005 0.000 0.962 119 R CB -0.701 29.595 30.300 -0.007 0.000 0.863 119 R HN 0.127 nan 8.270 nan 0.000 0.442 120 V N 0.322 120.244 119.914 0.012 0.000 2.346 120 V HA -0.032 4.088 4.120 -0.000 0.000 0.244 120 V C 2.382 178.491 176.094 0.025 0.000 1.037 120 V CA 1.652 63.972 62.300 0.032 0.000 1.029 120 V CB -0.938 30.894 31.823 0.016 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 2.150 179.712 177.584 -0.036 0.000 1.176 121 A CA 1.934 53.941 52.037 -0.049 0.000 0.631 121 A CB -0.438 18.494 19.000 -0.114 0.000 0.814 121 A HN 0.639 nan 8.150 nan 0.000 0.446 122 E N -0.714 119.486 120.200 -0.001 0.000 2.152 122 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 122 E C 2.188 178.799 176.600 0.019 0.000 0.983 122 E CA 0.845 57.258 56.400 0.021 0.000 0.818 122 E CB -0.129 29.615 29.700 0.074 0.000 0.758 122 E HN 0.715 nan 8.360 nan 0.000 0.467 123 Q N 0.337 120.185 119.800 0.079 0.000 2.167 123 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 123 Q C 2.154 178.116 176.000 -0.064 0.000 0.970 123 Q CA 0.882 56.795 55.803 0.183 0.000 0.855 123 Q CB 0.003 28.978 28.738 0.395 0.000 0.911 123 Q HN 0.345 nan 8.270 nan 0.000 0.438 124 I N 1.033 121.586 120.570 -0.029 0.000 2.454 124 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 124 I C 1.860 177.881 176.117 -0.160 0.000 1.156 124 I CA 0.843 62.099 61.300 -0.074 0.000 1.433 124 I CB -0.208 37.776 38.000 -0.026 0.000 1.082 124 I HN 0.141 nan 8.210 nan 0.000 0.432 125 E N 1.107 121.215 120.200 -0.154 0.000 2.268 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 125 E C 1.758 178.229 176.600 -0.214 0.000 0.995 125 E CA 0.861 57.165 56.400 -0.159 0.000 0.836 125 E CB -0.130 29.509 29.700 -0.102 0.000 0.763 125 E HN 0.565 nan 8.360 nan 0.000 0.491 126 R N 0.247 120.529 120.500 -0.363 0.000 2.362 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.227 126 R C -0.320 175.520 176.300 -0.767 0.000 0.905 126 R CA -0.207 55.585 56.100 -0.513 0.000 1.067 126 R CB 0.369 30.359 30.300 -0.516 0.000 1.078 126 R HN -0.031 nan 8.270 nan 0.000 0.516 127 R N 0.553 120.685 120.500 -0.613 0.000 2.650 127 R HA -0.150 4.190 4.340 -0.000 0.000 0.315 127 R C -1.297 174.780 176.300 -0.372 0.000 0.986 127 R CA 0.346 56.231 56.100 -0.357 0.000 0.744 127 R CB -1.553 28.655 30.300 -0.153 0.000 2.072 127 R HN 0.007 nan 8.270 nan 0.000 0.477 128 F N 0.126 120.100 119.950 0.040 0.000 2.639 128 F HA 0.650 5.177 4.527 -0.000 0.000 0.339 128 F C 0.864 176.685 175.800 0.035 0.000 1.071 128 F CA -1.262 56.756 58.000 0.031 0.000 0.994 128 F CB 0.777 39.789 39.000 0.020 0.000 1.341 128 F HN 0.322 nan 8.300 nan 0.000 0.498 129 A N 0.899 123.870 122.820 0.251 0.000 2.500 129 A HA 0.370 4.690 4.320 -0.000 0.000 0.285 129 A C 0.844 178.510 177.584 0.136 0.000 1.183 129 A CA -0.148 51.974 52.037 0.141 0.000 0.851 129 A CB -0.688 18.366 19.000 0.090 0.000 1.091 129 A HN 0.660 nan 8.150 nan 0.000 0.521 130 V N 4.173 124.160 119.914 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 2.229 64.594 62.300 0.108 0.000 1.048 130 V CB -0.938 30.947 31.823 0.103 0.000 0.666 130 V HN 1.034 nan 8.190 nan 0.000 0.456 131 R N 0.373 120.915 120.500 0.069 0.000 2.083 131 R HA -0.204 4.136 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 -0.181 120.341 120.500 0.036 0.000 2.092 132 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 132 R C 2.048 178.354 176.300 0.008 0.000 1.119 132 R CA 1.279 57.389 56.100 0.016 0.000 0.970 132 R CB -0.213 30.095 30.300 0.013 0.000 0.864 132 R HN 0.341 nan 8.270 nan 0.000 0.440 133 A N 0.484 123.322 122.820 0.030 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 0.019 0.000 1.158 133 A CA 0.915 52.969 52.037 0.028 0.000 0.661 133 A CB -0.221 18.833 19.000 0.090 0.000 0.801 133 A HN 0.247 nan 8.150 nan 0.000 0.452 134 I N -0.391 120.191 120.570 0.020 0.000 2.277 134 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 134 I C 2.294 178.399 176.117 -0.019 0.000 1.094 134 I CA 1.422 62.725 61.300 0.005 0.000 1.393 134 I CB -0.194 37.814 38.000 0.013 0.000 1.078 134 I HN 0.186 nan 8.210 nan 0.000 0.417 135 K N -0.147 120.239 120.400 -0.022 0.000 2.097 135 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 135 K C 2.101 178.681 176.600 -0.032 0.000 1.049 135 K CA 1.327 57.592 56.287 -0.035 0.000 0.933 135 K CB -0.107 32.375 32.500 -0.030 0.000 0.717 135 K HN 0.417 nan 8.250 nan 0.000 0.442 136 Q N -0.279 119.504 119.800 -0.027 0.000 2.079 136 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 136 Q C 2.074 178.057 176.000 -0.028 0.000 0.974 136 Q CA 1.479 57.263 55.803 -0.031 0.000 0.840 136 Q CB -0.062 28.652 28.738 -0.040 0.000 0.898 136 Q HN 0.313 nan 8.270 nan 0.000 0.430 137 A N 0.136 122.942 122.820 -0.023 0.000 1.897 137 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 137 A C 2.310 179.880 177.584 -0.023 0.000 1.181 137 A CA 0.908 52.932 52.037 -0.021 0.000 0.620 137 A CB -0.598 18.392 19.000 -0.015 0.000 0.821 137 A HN 0.192 nan 8.150 nan 0.000 0.443 138 V N 0.216 120.113 119.914 -0.029 0.000 2.332 138 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 138 V C 2.794 178.872 176.094 -0.028 0.000 1.055 138 V CA 2.148 64.428 62.300 -0.034 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 -0.272 119.511 119.800 -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 -0.018 0.000 0.984 139 Q CA 1.622 57.411 55.803 -0.024 0.000 0.837 139 Q CB -0.459 28.264 28.738 -0.025 0.000 0.902 139 Q HN 0.501 nan 8.270 nan 0.000 0.423 140 R N 0.344 120.832 120.500 -0.020 0.000 2.200 140 R HA -0.108 4.232 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 0.751 56.841 56.100 -0.018 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 0.582 120.489 119.914 -0.011 0.000 2.273 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.242 141 V C 2.225 178.322 176.094 0.004 0.000 1.035 141 V CA 1.730 64.028 62.300 -0.004 0.000 1.013 141 V CB -0.304 31.517 31.823 -0.002 0.000 0.652 141 V HN 0.333 nan 8.190 nan 0.000 0.452 142 M N 0.268 119.872 119.600 0.007 0.000 2.200 142 M HA -0.107 4.372 4.480 -0.000 0.000 0.265 142 M C 1.945 178.251 176.300 0.010 0.000 1.066 142 M CA 1.869 57.179 55.300 0.016 0.000 1.127 142 M CB -0.678 31.931 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 -0.149 4.201 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 1.445 57.845 56.400 -0.001 0.000 0.803 143 E CB -0.152 29.544 29.700 -0.007 0.000 0.750 143 E HN 0.642 nan 8.360 nan 0.000 0.448 144 S N 0.012 115.711 115.700 -0.002 0.000 4.069 144 S HA 0.374 4.844 4.470 -0.000 0.000 0.192 144 S C 0.226 174.826 174.600 -0.001 0.000 1.441 144 S CA -0.021 58.178 58.200 -0.003 0.000 0.994 144 S CB 0.105 63.301 63.200 -0.007 0.000 1.456 144 S HN 0.450 nan 8.310 nan 0.000 0.458 145 G N 0.250 109.051 108.800 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 0.008 0.000 0.989 145 G CA -0.302 44.800 45.100 0.004 0.000 1.252 145 G HN 1.734 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 -0.132 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 -0.156 120.318 120.400 0.122 0.000 2.358 147 K HA 0.411 4.731 4.320 -0.000 0.000 0.200 147 K C 0.567 177.306 176.600 0.232 0.000 1.030 147 K CA 0.979 57.397 56.287 0.218 0.000 1.097 147 K CB 1.183 33.917 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 44.964 45.100 0.132 0.000 0.821 148 G HN 0.096 nan 8.290 nan 0.000 0.536 149 A N 0.016 122.882 122.820 0.075 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 51.672 52.037 0.060 0.000 0.756 149 A CB 1.778 20.791 19.000 0.021 0.000 1.293 149 A HN 0.831 nan 8.150 nan 0.000 0.395 150 K N 2.128 122.587 120.400 0.099 0.000 2.507 150 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 150 K C -1.850 174.840 176.600 0.150 0.000 0.943 150 K CA -0.443 55.901 56.287 0.096 0.000 0.794 150 K CB 2.180 34.791 32.500 0.184 0.000 1.188 150 K HN 0.525 nan 8.250 nan 0.000 0.428 151 V N 5.872 125.818 119.914 0.055 0.000 2.531 151 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 151 V C -0.553 175.613 176.094 0.120 0.000 1.034 151 V CA -0.773 61.571 62.300 0.072 0.000 0.865 151 V CB 1.693 33.521 31.823 0.010 0.000 0.995 151 V HN 0.667 nan 8.190 nan 0.000 0.424 152 I N 5.234 125.929 120.570 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 -0.761 60.691 61.300 0.253 0.000 1.142 152 I CB 1.833 40.042 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 0.161 0.000 2.509 153 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 153 V C 0.427 176.607 176.094 0.143 0.000 1.047 153 V CA -0.496 61.885 62.300 0.134 0.000 0.952 153 V CB 1.441 33.329 31.823 0.108 0.000 0.988 153 V HN 0.847 nan 8.190 nan 0.000 0.469 154 S N 2.574 118.356 115.700 0.137 0.000 2.566 154 S HA 0.797 5.267 4.470 -0.000 0.000 0.324 154 S C 0.145 174.812 174.600 0.112 0.000 1.081 154 S CA -0.077 58.199 58.200 0.126 0.000 1.105 154 S CB 0.905 64.185 63.200 0.133 0.000 0.981 154 S HN 2.102 nan 8.310 nan 0.000 0.464 155 G N 2.750 111.611 108.800 0.102 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 -0.107 174.865 174.900 0.121 0.000 1.395 155 G CA -0.719 44.440 45.100 0.098 0.000 0.870 155 G HN 1.198 nan 8.290 nan 0.000 0.591 156 R N -1.411 119.161 120.500 0.120 0.000 3.209 156 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 156 R C 0.402 176.804 176.300 0.171 0.000 0.958 156 R CA 1.374 57.576 56.100 0.169 0.000 0.651 156 R CB -2.077 28.433 30.300 0.351 0.000 1.142 156 R HN 0.823 nan 8.270 nan 0.000 0.441 157 I N 0.157 120.776 120.570 0.082 0.000 2.304 157 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 157 I C 1.529 177.651 176.117 0.008 0.000 1.018 157 I CA 0.855 62.199 61.300 0.072 0.000 1.260 157 I CB 1.433 39.475 38.000 0.069 0.000 1.390 157 I HN 0.578 nan 8.210 nan 0.000 0.475 158 G N 4.382 113.187 108.800 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 -0.635 107.907 108.800 -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 1.030 175.650 174.900 -0.466 0.000 0.994 159 G CA 1.085 45.688 45.100 -0.828 0.000 0.637 159 G HN 2.327 nan 8.290 nan 0.000 0.505 160 A N 0.568 123.240 122.820 -0.246 0.000 2.587 160 A HA 0.421 4.741 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 53.557 52.037 -0.137 0.000 0.754 160 A CB 0.022 18.976 19.000 -0.077 0.000 0.968 160 A HN 0.642 nan 8.150 nan 0.000 0.509 161 E N 0.160 120.313 120.200 -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 -0.490 55.311 55.803 -0.004 0.000 0.856 162 Q CB 1.946 30.683 28.738 -0.001 0.000 1.337 162 Q HN 0.092 nan 8.270 nan 0.000 0.450 163 A N 3.617 126.450 122.820 0.021 0.000 2.274 163 A HA 0.634 4.954 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 0.415 19.449 19.000 0.057 0.000 1.146 163 A HN 0.770 nan 8.150 nan 0.000 0.518 164 R N 0.713 121.240 120.500 0.046 0.000 2.919 164 R HA 0.809 5.149 4.340 -0.000 0.000 0.260 164 R C -1.110 175.231 176.300 0.069 0.000 1.067 164 R CA -0.598 55.532 56.100 0.049 0.000 1.003 164 R CB 1.238 31.563 30.300 0.041 0.000 1.192 164 R HN 0.363 nan 8.270 nan 0.000 0.488 165 T N 1.035 115.633 114.554 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 1.433 70.356 68.868 0.092 0.000 0.939 165 T HN 0.581 nan 8.240 nan 0.000 0.449 166 E N 1.960 122.254 120.200 0.156 0.000 2.242 166 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 166 E C -1.591 175.182 176.600 0.287 0.000 1.002 166 E CA -0.717 55.793 56.400 0.184 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 3.705 125.038 121.300 0.057 0.000 3.615 167 W HA 0.653 5.313 4.660 -0.000 0.000 0.319 167 W C -2.070 174.481 176.519 0.052 0.000 1.172 167 W CA -0.250 57.132 57.345 0.061 0.000 1.240 167 W CB 1.142 30.635 29.460 0.054 0.000 1.313 167 W HN 0.669 nan 8.180 nan 0.000 0.487 168 A N 3.936 126.336 122.820 -0.700 0.000 2.513 168 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 168 A C -1.708 175.431 177.584 -0.741 0.000 1.052 168 A CA -0.154 51.432 52.037 -0.751 0.000 0.714 168 A CB 0.932 19.755 19.000 -0.296 0.000 1.279 168 A HN 1.651 nan 8.150 nan 0.000 0.397 169 A N 2.114 124.483 122.820 -0.753 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 -0.229 0.000 1.040 169 A CA -0.388 51.403 52.037 -0.411 0.000 0.697 169 A CB 1.327 20.109 19.000 -0.363 0.000 1.265 169 A HN 1.421 nan 8.150 nan 0.000 0.407 170 Q N 1.647 121.374 119.800 -0.120 0.000 2.394 170 Q HA 0.703 5.043 4.340 -0.000 0.000 0.273 170 Q C 0.476 176.458 176.000 -0.030 0.000 1.089 170 Q CA -0.412 55.352 55.803 -0.066 0.000 0.812 170 Q CB 1.889 30.595 28.738 -0.052 0.000 1.353 170 Q HN 2.409 nan 8.270 nan 0.000 0.438 171 G N 2.049 110.837 108.800 -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 0.063 45.157 45.100 -0.011 0.000 0.980 171 G HN 0.718 nan 8.290 nan 0.000 0.550 172 R N -0.463 120.008 120.500 -0.048 0.000 2.534 172 R HA 0.570 4.910 4.340 -0.000 0.000 0.301 172 R C -0.967 175.239 176.300 -0.157 0.000 0.961 172 R CA -0.424 55.586 56.100 -0.149 0.000 0.871 172 R CB 2.283 32.408 30.300 -0.291 0.000 1.170 172 R HN 0.595 nan 8.270 nan 0.000 0.446 173 V N 2.902 122.734 119.914 -0.137 0.000 2.546 173 V HA 0.198 4.318 4.120 -0.000 0.000 0.260 173 V C -2.359 173.691 176.094 -0.072 0.000 0.933 173 V CA -1.279 60.989 62.300 -0.054 0.000 0.994 173 V CB 0.905 32.765 31.823 0.063 0.000 1.160 173 V HN 0.695 nan 8.190 nan 0.000 0.523 174 P HA 0.450 nan 4.420 nan 0.000 0.262 174 P C 0.709 178.048 177.300 0.064 0.000 1.620 174 P CA -0.193 62.874 63.100 -0.056 0.000 1.089 174 P CB 1.468 33.096 31.700 -0.120 0.000 1.601 175 L N 1.211 122.470 121.223 0.059 0.000 2.291 175 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 175 L C 2.208 179.188 176.870 0.182 0.000 1.120 175 L CA 1.020 55.913 54.840 0.088 0.000 0.799 175 L CB -0.718 41.287 42.059 -0.091 0.000 0.925 175 L HN 0.422 nan 8.230 nan 0.000 0.446 176 H N -1.000 118.118 119.070 0.079 0.000 2.387 176 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 176 H C 1.276 176.750 175.328 0.243 0.000 1.099 176 H CA 1.496 57.590 56.048 0.076 0.000 1.315 176 H CB 0.119 29.884 29.762 0.004 0.000 1.380 176 H HN 0.169 nan 8.280 nan 0.000 0.513 177 T N 0.322 115.074 114.554 0.330 0.000 2.851 177 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 177 T C -0.181 174.632 174.700 0.188 0.000 0.977 177 T CA -0.801 61.448 62.100 0.247 0.000 1.126 177 T CB 0.461 69.420 68.868 0.151 0.000 0.916 177 T HN 0.149 nan 8.240 nan 0.000 0.529 178 L N 7.000 128.278 121.223 0.090 0.000 2.328 178 L HA 0.565 4.905 4.340 -0.000 0.000 0.280 178 L C 0.980 177.752 176.870 -0.162 0.000 1.111 178 L CA 0.450 55.137 54.840 -0.255 0.000 0.909 178 L CB -0.305 41.608 42.059 -0.244 0.000 1.277 178 L HN 0.964 nan 8.230 nan 0.000 0.433 179 R N 3.167 123.573 120.500 -0.156 0.000 1.631 179 R HA -0.125 4.215 4.340 -0.000 0.000 0.311 179 R C 1.151 177.438 176.300 -0.023 0.000 0.222 179 R CA 0.932 56.984 56.100 -0.081 0.000 1.528 179 R CB -1.395 28.882 30.300 -0.038 0.000 1.695 179 R HN 0.550 nan 8.270 nan 0.000 0.203 180 A N 2.103 124.959 122.820 0.059 0.000 2.009 180 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 180 A C 0.737 178.353 177.584 0.052 0.000 1.175 180 A CA 2.036 54.204 52.037 0.218 0.000 0.651 180 A CB -0.621 18.622 19.000 0.405 0.000 0.815 180 A HN 0.733 nan 8.150 nan 0.000 0.459 181 N N -1.891 116.795 118.700 -0.023 0.000 2.883 181 N HA -0.123 4.617 4.740 -0.000 0.000 0.277 181 N C -1.093 174.341 175.510 -0.127 0.000 1.707 181 N CA 0.994 53.973 53.050 -0.118 0.000 1.494 181 N CB -1.177 37.197 38.487 -0.189 0.000 0.821 181 N HN 0.477 nan 8.380 nan 0.000 0.482 182 I N 1.534 122.109 120.570 0.008 0.000 2.607 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 182 I C -0.358 175.822 176.117 0.105 0.000 1.129 182 I CA -0.903 60.459 61.300 0.102 0.000 1.042 182 I CB 1.849 40.007 38.000 0.263 0.000 1.242 182 I HN 0.343 nan 8.210 nan 0.000 0.421 183 D N 5.160 125.614 120.400 0.090 0.000 2.312 183 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 183 D C -1.310 175.069 176.300 0.130 0.000 1.150 183 D CA 0.229 54.277 54.000 0.079 0.000 0.870 183 D CB 0.925 41.738 40.800 0.021 0.000 1.153 183 D HN 0.342 nan 8.370 nan 0.000 0.457 184 Y N 2.387 122.682 120.300 -0.008 0.000 2.446 184 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 184 Y C -0.319 175.530 175.900 -0.085 0.000 1.055 184 Y CA -0.560 57.484 58.100 -0.094 0.000 1.101 184 Y CB 1.684 40.116 38.460 -0.046 0.000 1.221 184 Y HN 0.326 nan 8.280 nan 0.000 0.460 185 G N 3.767 111.926 108.800 -1.067 0.000 2.660 185 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 185 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 185 G C -2.540 171.892 174.900 -0.780 0.000 1.369 185 G CA -0.813 43.790 45.100 -0.829 0.000 0.912 185 G HN 0.743 nan 8.290 nan 0.000 0.479 186 F N 0.561 120.198 119.950 -0.522 0.000 2.622 186 F HA 0.752 5.279 4.527 -0.000 0.000 0.318 186 F C -0.903 174.825 175.800 -0.122 0.000 1.135 186 F CA -0.684 57.164 58.000 -0.253 0.000 1.015 186 F CB 1.666 40.597 39.000 -0.116 0.000 1.275 186 F HN 0.976 nan 8.300 nan 0.000 0.457 187 A N 6.100 128.362 122.820 -0.930 0.000 2.520 187 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 187 A C -2.252 174.877 177.584 -0.757 0.000 1.051 187 A CA -0.743 50.819 52.037 -0.791 0.000 0.690 187 A CB 1.686 20.480 19.000 -0.342 0.000 1.281 187 A HN 0.822 nan 8.150 nan 0.000 0.402 188 L N 1.490 122.367 121.223 -0.576 0.000 2.395 188 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 188 L C 0.458 177.208 176.870 -0.200 0.000 1.133 188 L CA 0.229 54.870 54.840 -0.332 0.000 0.812 188 L CB 1.439 43.370 42.059 -0.214 0.000 1.125 188 L HN 0.987 nan 8.230 nan 0.000 0.452 189 A N 5.674 128.412 122.820 -0.137 0.000 3.030 189 A HA 0.392 4.712 4.320 -0.000 0.000 0.335 189 A C 0.142 177.643 177.584 -0.138 0.000 1.089 189 A CA -0.633 51.330 52.037 -0.123 0.000 0.807 189 A CB -0.011 18.932 19.000 -0.095 0.000 1.099 189 A HN 0.738 nan 8.150 nan 0.000 0.474 190 R N 2.018 122.435 120.500 -0.139 0.000 3.152 190 R HA 0.112 4.452 4.340 -0.000 0.000 0.209 190 R C 0.587 176.769 176.300 -0.196 0.000 1.649 190 R CA 0.502 56.518 56.100 -0.141 0.000 1.185 190 R CB -0.507 29.723 30.300 -0.116 0.000 1.258 190 R HN 0.750 nan 8.270 nan 0.000 0.656 191 T N -2.485 111.892 114.554 -0.295 0.000 2.788 191 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 191 T C 1.408 175.872 174.700 -0.393 0.000 1.007 191 T CA -0.679 61.129 62.100 -0.487 0.000 1.005 191 T CB 1.279 69.522 68.868 -1.041 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 -0.363 0.000 3.163 192 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 192 T C 0.538 175.223 174.700 -0.025 0.000 1.156 192 T CA 0.680 62.703 62.100 -0.128 0.000 1.072 192 T CB -0.768 68.092 68.868 -0.014 0.000 0.937 192 T HN 0.857 nan 8.240 nan 0.000 0.528 193 Y N -0.314 119.979 120.300 -0.012 0.000 2.706 193 Y HA 0.649 5.199 4.550 -0.000 0.000 0.255 193 Y C 0.750 176.650 175.900 -0.000 0.000 1.163 193 Y CA -0.985 57.112 58.100 -0.005 0.000 1.174 193 Y CB -0.066 38.392 38.460 -0.003 0.000 1.200 193 Y HN 0.178 nan 8.280 nan 0.000 0.544 194 G N -0.246 108.516 108.800 -0.064 0.000 2.343 194 G HA2 0.079 4.039 3.960 -0.000 0.000 0.562 194 G HA3 0.079 4.039 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 1.143 121.047 119.914 -0.015 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 0.033 0.000 1.039 195 V CA -0.164 62.132 62.300 -0.007 0.000 0.913 195 V CB 0.680 32.513 31.823 0.017 0.000 0.983 195 V HN 0.865 nan 8.190 nan 0.000 0.460 196 L N 3.382 124.622 121.223 0.029 0.000 2.279 196 L HA 1.085 5.425 4.340 -0.000 0.000 0.262 196 L C 0.201 177.130 176.870 0.097 0.000 1.019 196 L CA -0.784 54.099 54.840 0.072 0.000 0.823 196 L CB 1.818 43.922 42.059 0.074 0.000 1.358 196 L HN 0.607 nan 8.230 nan 0.000 0.432 197 G N 0.028 108.913 108.800 0.142 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 -1.265 173.746 174.900 0.186 0.000 1.347 197 G CA -0.524 44.715 45.100 0.232 0.000 0.963 197 G HN 0.389 nan 8.290 nan 0.000 0.494 198 V N 1.924 121.925 119.914 0.144 0.000 2.435 198 V HA 0.530 4.650 4.120 -0.000 0.000 0.290 198 V C -0.113 176.068 176.094 0.144 0.000 1.030 198 V CA -0.714 61.637 62.300 0.086 0.000 0.881 198 V CB 1.520 33.323 31.823 -0.033 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 0.105 0.000 2.397 199 K HA 0.846 5.166 4.320 -0.000 0.000 0.253 199 K C -0.747 175.757 176.600 -0.159 0.000 0.932 199 K CA -0.388 55.913 56.287 0.023 0.000 0.795 199 K CB 2.460 35.092 32.500 0.220 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 -0.438 0.000 2.374 200 A HA 0.721 5.041 4.320 -0.000 0.000 0.317 200 A C -1.619 175.598 177.584 -0.612 0.000 1.094 200 A CA -0.658 51.162 52.037 -0.361 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 1.774 122.135 120.300 0.100 0.000 2.400 201 Y HA 0.398 4.948 4.550 -0.000 0.000 0.335 201 Y C -0.498 175.468 175.900 0.110 0.000 1.066 201 Y CA -0.284 57.895 58.100 0.131 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 3.772 124.463 120.570 0.201 0.000 2.312 202 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 202 I C -0.438 175.795 176.117 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 0.417 nan 8.210 nan 0.000 0.468 203 F N 8.062 128.056 119.950 0.074 0.000 2.472 203 F HA 0.401 4.928 4.527 -0.000 0.000 0.364 203 F C -0.558 175.264 175.800 0.036 0.000 1.090 203 F CA -0.119 57.916 58.000 0.059 0.000 1.188 203 F CB 0.333 39.364 39.000 0.052 0.000 1.105 203 F HN 0.262 nan 8.300 nan 0.000 0.536 204 L N 6.845 127.725 121.223 -0.571 0.000 2.329 204 L HA 0.496 4.836 4.340 -0.000 0.000 0.279 204 L C 1.096 177.561 176.870 -0.674 0.000 1.014 204 L CA -0.282 54.287 54.840 -0.452 0.000 0.814 204 L CB 1.225 43.142 42.059 -0.236 0.000 1.257 204 L HN 0.931 nan 8.230 nan 0.000 0.424 205 G N 1.760 110.324 108.800 -0.394 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 0.611 175.312 174.900 -0.332 0.000 1.250 205 G CA 1.181 46.123 45.100 -0.263 0.000 0.978 205 G HN 0.812 nan 8.290 nan 0.000 0.551 206 E N -3.535 116.538 120.200 -0.212 0.000 1.884 206 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 206 E C 1.206 177.789 176.600 -0.028 0.000 1.063 206 E CA 0.678 57.038 56.400 -0.067 0.000 1.812 206 E CB -0.691 29.102 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 31.824 31.823 0.001 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556